For BMRB entry 17841: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 122.011 2.680 RESID 2 (T): HA 4.339 4.339 4.394 -0.055 RESID 2 (T): C 172.767 172.767 174.599 -1.832 RESID 2 (T): CA 63.395 63.395 63.504 -0.109 RESID 2 (T): CB 68.565 68.565 68.811 -0.246 RESID 2 (T): H 8.893 8.893 8.722 0.171 RESID 3 (Y): N 127.529 127.529 127.321 0.208 RESID 3 (Y): HA 5.309 5.309 5.221 0.088 RESID 3 (Y): C 174.699 174.699 176.045 -1.346 RESID 3 (Y): CA 57.699 57.699 56.341 1.358 RESID 3 (Y): CB 42.208 42.208 40.486 1.722 RESID 3 (Y): H 8.919 8.919 8.948 -0.029 RESID 4 (K): N 121.034 121.034 120.261 0.773 RESID 4 (K): HA 5.407 5.407 5.025 0.382 RESID 4 (K): C 173.089 173.089 174.207 -1.118 RESID 4 (K): CA 54.996 54.996 55.176 -0.180 RESID 4 (K): CB 35.870 35.870 36.584 -0.714 RESID 4 (K): H 8.945 8.945 8.369 0.576 RESID 5 (L): N 126.040 126.040 125.900 0.140 RESID 5 (L): HA 5.033 5.033 5.390 -0.357 RESID 5 (L): C 174.919 174.919 174.628 0.291 RESID 5 (L): CA 52.306 52.306 52.405 -0.099 RESID 5 (L): CB 43.698 43.698 46.220 -2.522 RESID 5 (L): H 8.844 8.844 9.082 -0.238 RESID 6 (I): N 126.267 126.267 123.918 2.349 RESID 6 (I): HA 4.351 4.351 4.805 -0.454 RESID 6 (I): C 174.538 174.538 174.134 0.404 RESID 6 (I): CA 60.114 60.114 58.832 1.282 RESID 6 (I): CB 38.760 38.760 39.863 -1.103 RESID 6 (I): H 9.002 9.002 8.432 0.570 RESID 7 (L): N 126.130 126.130 128.062 -1.932 RESID 7 (L): HA 4.427 4.427 4.455 -0.028 RESID 7 (L): C 174.348 174.348 175.500 -1.152 RESID 7 (L): CA 53.515 53.515 54.032 -0.517 RESID 7 (L): CB 41.286 41.286 42.560 -1.274 RESID 7 (L): H 8.803 8.803 8.758 0.045 RESID 8 (N): N 125.459 125.459 120.210 5.249 RESID 8 (N): HA 5.036 5.036 5.037 -0.001 RESID 8 (N): C 174.523 174.523 174.621 -0.098 RESID 8 (N): CA 51.478 51.478 53.158 -1.680 RESID 8 (N): CB 37.826 37.826 41.475 -3.649 RESID 8 (N): H 8.927 8.927 8.267 0.660 RESID 9 (L): N 121.439 121.439 124.841 -3.402 RESID 9 (L): HA 4.627 4.627 4.575 0.052 RESID 9 (L): C 177.304 177.304 177.235 0.069 RESID 9 (L): CA 53.238 53.238 56.475 -3.237 RESID 9 (L): CB 41.412 41.412 43.474 -2.062 RESID 9 (L): H 7.561 7.561 8.974 -1.413 RESID 10 (K): N 120.764 120.764 116.807 3.957 RESID 10 (K): HA 3.895 3.895 4.441 -0.545 RESID 10 (K): C 179.513 179.513 177.104 2.409 RESID 10 (K): CA 59.572 59.572 56.809 2.763 RESID 10 (K): CB 31.798 31.798 34.052 -2.254 RESID 10 (K): H 9.118 9.118 8.055 1.063 RESID 11 (Q): N 113.281 113.281 118.810 -5.529 RESID 11 (Q): HA 4.319 4.319 4.630 -0.311 RESID 11 (Q): C 175.431 175.431 174.970 0.461 RESID 11 (Q): CA 55.830 55.830 55.774 0.056 RESID 11 (Q): CB 29.193 29.193 30.218 -1.025 RESID 11 (Q): H 8.502 8.502 8.177 0.325 RESID 12 (A): N 119.764 119.764 125.955 -6.191 RESID 12 (A): HA 4.346 4.346 4.268 0.078 RESID 12 (A): C 174.319 174.319 176.219 -1.900 RESID 12 (A): CA 52.243 52.243 52.741 -0.498 RESID 12 (A): CB 21.442 21.442 19.178 2.264 RESID 12 (A): H 7.012 7.012 8.052 -1.040 RESID 13 (K): N 120.817 120.817 121.289 -0.472 RESID 13 (K): HA 5.265 5.265 5.078 0.187 RESID 13 (K): C 176.367 176.367 175.473 0.894 RESID 13 (K): CA 55.065 55.065 54.849 0.216 RESID 13 (K): CB 33.613 33.613 34.444 -0.831 RESID 13 (K): H 8.243 8.243 8.112 0.131 RESID 14 (E): N 123.440 123.440 123.405 0.035 RESID 14 (E): HA 4.749 4.749 4.568 0.181 RESID 14 (E): C 174.011 174.011 175.439 -1.428 RESID 14 (E): CA 54.677 54.677 55.052 -0.375 RESID 14 (E): CB 34.283 34.283 32.764 1.519 RESID 14 (E): H 8.546 8.546 8.364 0.182 RESID 15 (E): N 119.930 119.930 119.980 -0.050 RESID 15 (E): HA 5.497 5.497 5.493 0.004 RESID 15 (E): C 175.460 175.460 175.169 0.291 RESID 15 (E): CA 54.509 54.509 54.465 0.043 RESID 15 (E): CB 34.081 34.081 33.931 0.150 RESID 15 (E): H 8.597 8.597 8.565 0.032 RESID 16 (A): N 124.293 124.293 123.157 1.136 RESID 16 (A): HA 4.861 4.861 4.687 0.174 RESID 16 (A): C 174.919 174.919 174.970 -0.051 RESID 16 (A): CA 51.036 51.036 51.874 -0.838 RESID 16 (A): CB 22.555 22.555 21.587 0.968 RESID 16 (A): H 8.985 8.985 8.182 0.803 RESID 17 (I): N 116.494 116.494 117.287 -0.793 RESID 17 (I): HA 5.548 5.548 5.342 0.206 RESID 17 (I): C 175.694 175.694 174.611 1.083 RESID 17 (I): CA 59.573 59.573 59.038 0.535 RESID 17 (I): CB 42.149 42.149 41.826 0.323 RESID 17 (I): H 8.591 8.591 8.365 0.226 RESID 18 (K): N 123.297 123.297 123.726 -0.429 RESID 18 (K): HA 4.385 4.385 4.609 -0.224 RESID 18 (K): C 173.792 173.792 175.312 -1.520 RESID 18 (K): CA 54.872 54.872 54.818 0.054 RESID 18 (K): CB 37.071 37.071 34.593 2.478 RESID 18 (K): H 9.090 9.090 8.364 0.726 RESID 19 (E): N 129.931 129.931 125.261 4.670 RESID 19 (E): HA 5.048 5.048 4.680 0.368 RESID 19 (E): C 175.972 175.972 175.402 0.570 RESID 19 (E): CA 54.989 54.989 56.105 -1.116 RESID 19 (E): CB 29.279 29.279 29.955 -0.676 RESID 19 (E): H 8.763 8.763 8.828 -0.065 RESID 20 (A): N 127.472 127.472 128.198 -0.726 RESID 20 (A): HA 4.797 4.797 4.343 0.454 RESID 20 (A): C 177.714 177.714 175.718 1.996 RESID 20 (A): CA 50.658 50.658 51.658 -1.000 RESID 20 (A): CB 23.421 23.421 20.394 3.027 RESID 20 (A): H 9.331 9.331 8.143 1.188 RESID 21 (V): N 115.345 115.345 119.981 -4.636 RESID 21 (V): HA 4.157 4.157 3.939 0.218 RESID 21 (V): C 176.075 176.075 175.685 0.390 RESID 21 (V): CA 63.479 63.479 63.857 -0.378 RESID 21 (V): CB 31.962 31.962 32.186 -0.224 RESID 21 (V): H 8.511 8.511 8.362 0.149 RESID 22 (D): N 114.505 114.505 119.937 -5.432 RESID 22 (D): HA 4.838 4.838 4.559 0.279 RESID 22 (D): C 174.889 174.889 176.781 -1.892 RESID 22 (D): CA 52.694 52.694 53.702 -1.008 RESID 22 (D): CB 42.898 42.898 40.268 2.630 RESID 22 (D): H 7.085 7.085 8.329 -1.244 RESID 23 (A): N 121.563 121.563 128.870 -7.307 RESID 23 (A): HA 3.046 3.046 3.975 -0.929 RESID 23 (A): C 179.499 179.499 178.786 0.713 RESID 23 (A): CA 54.523 54.523 55.216 -0.693 RESID 23 (A): CB 17.516 17.516 18.960 -1.444 RESID 23 (A): H 8.509 8.509 8.030 0.479 RESID 24 (G): N 108.327 108.327 105.766 2.561 RESID 24 (G): C 177.289 177.289 176.428 0.861 RESID 24 (G): CA 46.771 46.771 46.791 -0.020 RESID 24 (G): H 8.475 8.475 8.346 0.129 RESID 25 (I): N 123.383 123.383 121.403 1.980 RESID 25 (I): HA 3.593 3.593 3.713 -0.120 RESID 25 (I): C 179.565 179.565 177.436 2.129 RESID 25 (I): CA 63.226 63.226 62.791 0.435 RESID 25 (I): CB 37.214 37.214 36.818 0.397 RESID 25 (I): H 7.679 7.679 8.423 -0.744 RESID 26 (A): N 121.602 121.602 121.964 -0.362 RESID 26 (A): HA 3.211 3.211 3.542 -0.331 RESID 26 (A): C 176.923 176.923 178.683 -1.760 RESID 26 (A): CA 55.334 55.334 54.829 0.505 RESID 26 (A): CB 17.151 17.151 17.664 -0.513 RESID 26 (A): H 6.773 6.773 7.374 -0.601 RESID 27 (E): N 117.669 117.669 117.450 0.219 RESID 27 (E): HA 2.800 2.800 3.545 -0.745 RESID 27 (E): C 177.392 177.392 178.755 -1.363 RESID 27 (E): CA 60.080 60.080 59.055 1.025 RESID 27 (E): CB 29.227 29.227 28.528 0.699 RESID 27 (E): H 8.453 8.453 7.738 0.715 RESID 28 (K): N 116.180 116.180 118.975 -2.795 RESID 28 (K): HA 3.635 3.635 3.863 -0.228 RESID 28 (K): C 179.089 179.089 178.866 0.223 RESID 28 (K): CA 59.669 59.669 58.814 0.855 RESID 28 (K): CB 32.317 32.317 31.878 0.439 RESID 28 (K): H 7.206 7.206 7.362 -0.156 RESID 29 (Y): N 119.446 119.446 118.961 0.485 RESID 29 (Y): HA 4.151 4.151 4.337 -0.186 RESID 29 (Y): C 177.699 177.699 178.027 -0.328 RESID 29 (Y): CA 60.943 60.943 60.013 0.930 RESID 29 (Y): CB 37.999 37.999 38.574 -0.575 RESID 29 (Y): H 6.970 6.970 7.401 -0.431 RESID 30 (F): N 118.833 118.833 119.489 -0.656 RESID 30 (F): HA 4.484 4.484 4.295 0.189 RESID 30 (F): C 178.665 178.665 178.193 0.472 RESID 30 (F): CA 57.095 57.095 60.013 -2.918 RESID 30 (F): CB 37.691 37.691 38.394 -0.703 RESID 30 (F): H 8.697 8.697 8.859 -0.162 RESID 31 (K): N 121.569 121.569 120.424 1.145 RESID 31 (K): HA 4.023 4.023 4.496 -0.473 RESID 31 (K): C 178.943 178.943 179.058 -0.115 RESID 31 (K): CA 59.745 59.745 59.230 0.515 RESID 31 (K): CB 31.669 31.669 31.937 -0.268 RESID 31 (K): H 8.823 8.823 8.727 0.096 RESID 32 (L): N 118.752 118.752 122.167 -3.415 RESID 32 (L): HA 4.059 4.059 4.128 -0.069 RESID 32 (L): C 180.904 180.904 178.960 1.944 RESID 32 (L): CA 57.861 57.861 57.944 -0.083 RESID 32 (L): CB 41.272 41.272 42.010 -0.738 RESID 32 (L): H 7.066 7.066 7.453 -0.387 RESID 33 (I): N 118.948 118.948 119.590 -0.642 RESID 33 (I): HA 3.746 3.746 4.058 -0.312 RESID 33 (I): C 178.767 178.767 177.088 1.679 RESID 33 (I): CA 63.749 63.749 61.440 2.309 RESID 33 (I): CB 37.561 37.561 37.648 -0.087 RESID 33 (I): H 7.246 7.246 8.686 -1.440 RESID 34 (A): N 121.262 121.262 123.900 -2.638 RESID 34 (A): HA 3.853 3.853 4.221 -0.368 RESID 34 (A): C 179.674 179.674 179.247 0.427 RESID 34 (A): CA 55.064 55.064 54.946 0.118 RESID 34 (A): CB 18.662 18.662 18.576 0.086 RESID 34 (A): H 8.489 8.489 8.333 0.156 RESID 35 (N): N 116.229 116.229 115.287 0.942 RESID 35 (N): HA 4.564 4.564 4.671 -0.107 RESID 35 (N): CA 55.298 55.298 55.707 -0.409 RESID 35 (N): CB 38.224 38.224 39.171 -0.947 RESID 35 (N): H 8.400 8.400 8.034 0.366 RESID 36 (A): N 120.518 120.518 122.664 -2.146 RESID 36 (A): HA 4.215 4.215 4.295 -0.080 RESID 36 (A): C 178.811 178.811 179.183 -0.372 RESID 36 (A): CA 53.755 53.755 54.422 -0.667 RESID 36 (A): CB 19.006 19.006 19.164 -0.158 RESID 36 (A): H 7.513 7.513 7.583 -0.070 RESID 37 (K): N 116.281 116.281 117.767 -1.486 RESID 37 (K): HA 4.329 4.329 4.437 -0.108 RESID 37 (K): C 175.870 175.870 176.919 -1.049 RESID 37 (K): CA 56.065 56.065 57.256 -1.191 RESID 37 (K): CB 33.971 33.971 32.960 1.011 RESID 37 (K): H 7.515 7.515 8.852 -1.337 RESID 38 (T): N 113.670 113.670 113.578 0.092 RESID 38 (T): HA 4.266 4.266 4.505 -0.239 RESID 38 (T): CA 61.281 61.281 61.409 -0.128 RESID 38 (T): CB 69.124 69.124 69.743 -0.619 RESID 38 (T): H 7.989 7.989 7.468 0.521 RESID 39 (V): N 120.752 120.752 115.409 5.343 RESID 39 (V): HA 4.244 4.244 4.571 -0.327 RESID 39 (V): CA 62.307 62.307 62.013 0.294 RESID 39 (V): CB 32.795 32.795 34.030 -1.235 RESID 39 (V): H 8.276 8.276 8.622 -0.346 RESID 40 (E): N 124.272 124.272 118.650 5.622 RESID 40 (E): HA 4.559 4.559 4.592 -0.033 RESID 40 (E): C 175.489 175.489 174.908 0.581 RESID 40 (E): CA 55.265 55.265 56.620 -1.355 RESID 40 (E): CB 30.554 30.554 31.770 -1.216 RESID 40 (E): H 8.634 8.634 7.931 0.703 RESID 41 (G): N 107.742 107.742 107.155 0.587 RESID 41 (G): C 172.197 172.197 173.348 -1.151 RESID 41 (G): CA 45.120 45.120 45.237 -0.117 RESID 41 (G): H 8.073 8.073 8.228 -0.155 RESID 42 (V): N 120.317 120.317 117.565 2.752 RESID 42 (V): HA 4.362 4.362 4.393 -0.031 RESID 42 (V): C 176.821 176.821 175.602 1.219 RESID 42 (V): CA 62.184 62.184 62.229 -0.045 RESID 42 (V): CB 33.141 33.141 31.861 1.280 RESID 42 (V): H 8.181 8.181 8.565 -0.384 RESID 43 (W): N 131.015 131.015 131.036 -0.021 RESID 43 (W): HA 5.254 5.254 5.066 0.188 RESID 43 (W): C 177.172 177.172 176.516 0.656 RESID 43 (W): CA 57.710 57.710 57.817 -0.107 RESID 43 (W): CB 29.747 29.747 30.806 -1.059 RESID 43 (W): H 9.414 9.414 8.547 0.867 RESID 44 (T): N 114.880 114.880 116.044 -1.164 RESID 44 (T): HA 4.780 4.780 4.711 0.069 RESID 44 (T): C 172.782 172.782 171.594 1.188 RESID 44 (T): CA 60.632 60.632 60.710 -0.078 RESID 44 (T): CB 72.470 72.470 71.866 0.604 RESID 44 (T): H 9.290 9.290 9.229 0.061 RESID 45 (Y): N 121.269 121.269 123.466 -2.197 RESID 45 (Y): HA 5.019 5.019 4.958 0.061 RESID 45 (Y): C 173.938 173.938 173.632 0.306 RESID 45 (Y): CA 56.660 56.660 56.087 0.573 RESID 45 (Y): CB 41.092 41.092 41.346 -0.254 RESID 45 (Y): H 8.683 8.683 8.457 0.226 RESID 46 (K): N 128.474 128.474 125.065 3.409 RESID 46 (K): HA 4.329 4.329 4.225 0.104 RESID 46 (K): C 175.460 175.460 175.088 0.372 RESID 46 (K): CA 53.937 53.937 54.411 -0.474 RESID 46 (K): CB 33.854 33.854 34.028 -0.174 RESID 46 (K): H 7.335 7.335 8.267 -0.932 RESID 47 (D): N 126.611 126.611 123.757 2.854 RESID 47 (D): HA 4.007 4.007 4.245 -0.238 RESID 47 (D): C 179.557 179.557 177.112 2.445 RESID 47 (D): CA 57.247 57.247 55.561 1.686 RESID 47 (D): CB 42.242 42.242 41.079 1.163 RESID 47 (D): H 8.756 8.756 8.621 0.135 RESID 48 (E): N 118.380 118.380 118.156 0.224 RESID 48 (E): HA 4.068 4.068 4.111 -0.043 RESID 48 (E): C 177.392 177.392 177.718 -0.326 RESID 48 (E): CA 59.787 59.787 58.589 1.198 RESID 48 (E): CB 28.749 28.749 29.699 -0.950 RESID 48 (E): H 9.789 9.789 8.400 1.389 RESID 49 (I): N 105.619 105.619 109.599 -3.980 RESID 49 (I): HA 4.582 4.582 4.342 0.240 RESID 49 (I): C 175.943 175.943 173.985 1.958 RESID 49 (I): CA 60.145 60.145 59.917 0.228 RESID 49 (I): CB 38.108 38.108 37.241 0.867 RESID 49 (I): H 6.363 6.363 7.513 -1.150 RESID 50 (K): N 124.337 124.337 118.742 5.595 RESID 50 (K): HA 4.214 4.214 3.900 0.314 RESID 50 (K): C 174.904 174.904 175.065 -0.161 RESID 50 (K): CA 55.770 55.770 56.968 -1.198 RESID 50 (K): CB 29.234 29.234 29.191 0.043 RESID 50 (K): H 7.842 7.842 7.867 -0.025 RESID 51 (T): N 109.490 109.490 115.115 -5.625 RESID 51 (T): HA 5.672 5.672 5.104 0.568 RESID 51 (T): C 173.909 173.909 173.141 0.768 RESID 51 (T): CA 62.090 62.090 61.953 0.137 RESID 51 (T): CB 73.029 73.029 71.828 1.201 RESID 51 (T): H 7.018 7.018 7.772 -0.754 RESID 52 (F): N 130.891 130.891 127.056 3.835 RESID 52 (F): HA 5.573 5.573 5.326 0.247 RESID 52 (F): C 174.231 174.231 174.974 -0.743 RESID 52 (F): CA 57.059 57.059 57.532 -0.473 RESID 52 (F): CB 42.100 42.100 42.304 -0.204 RESID 52 (F): H 10.230 10.230 9.312 0.918 RESID 53 (T): N 118.169 118.169 119.787 -1.618 RESID 53 (T): HA 5.175 5.175 5.025 0.150 RESID 53 (T): C 172.402 172.402 172.513 -0.111 RESID 53 (T): CA 61.362 61.362 61.302 0.060 RESID 53 (T): CB 70.678 70.678 72.089 -1.411 RESID 53 (T): H 9.127 9.127 9.319 -0.192 RESID 54 (V): N 124.916 124.916 124.294 0.622 RESID 54 (V): HA 4.444 4.444 4.935 -0.491 RESID 54 (V): C 173.821 173.821 174.317 -0.496 RESID 54 (V): CA 59.469 59.469 58.917 0.552 RESID 54 (V): CB 32.849 32.849 35.525 -2.676 RESID 54 (V): H 8.492 8.492 8.346 0.146 RESID 55 (T): N 122.431 122.431 122.619 -0.188 RESID 55 (T): HA 4.827 4.827 4.687 0.140 RESID 55 (T): C 173.806 173.806 172.794 1.012 RESID 55 (T): CA 60.881 60.881 61.135 -0.254 RESID 55 (T): CB 71.267 71.267 70.723 0.544 RESID 55 (T): H 8.302 8.302 8.352 -0.050 N HA C CA CB H RESID 3 (Y): 0.208 0.088 -1.346 1.358 1.722 -0.029 RESID 4 (K): 0.773 0.382 -1.118 -0.180 -0.714 0.576 RESID 5 (L): 0.140 -0.357 0.291 -0.099 -2.522 -0.238 RESID 6 (I): 2.349 -0.454 0.404 1.282 -1.103 0.570 RESID 7 (L): -1.932 -0.028 -1.152 -0.517 -1.274 0.045 RESID 8 (N): 5.249 -0.001 -0.098 -1.680 -3.649 0.660 RESID 9 (L): -3.402 0.052 0.069 -3.237 -2.062 -1.413 RESID 10 (K): 3.957 -0.545 2.409 2.763 -2.254 1.063 RESID 11 (Q): -5.529 -0.311 0.461 0.056 -1.025 0.325 RESID 12 (A): -6.191 0.078 -1.900 -0.498 2.264 -1.040 RESID 13 (K): -0.472 0.187 0.894 0.216 -0.831 0.131 RESID 14 (E): 0.035 0.181 -1.428 -0.375 1.519 0.182 RESID 15 (E): -0.050 0.004 0.291 0.043 0.150 0.032 RESID 16 (A): 1.136 0.174 -0.051 -0.838 0.968 0.803 RESID 17 (I): -0.793 0.206 1.083 0.535 0.323 0.226 RESID 18 (K): -0.429 -0.224 -1.520 0.054 2.478 0.726 RESID 19 (E): 4.670 0.368 0.570 -1.116 -0.676 -0.065 RESID 20 (A): -0.726 0.454 1.996 -1.000 3.027 1.188 RESID 21 (V): -4.636 0.218 0.390 -0.378 -0.224 0.149 RESID 22 (D): -5.432 0.279 -1.892 -1.008 2.630 -1.244 RESID 23 (A): -7.307 -0.929 0.713 -0.693 -1.444 0.479 RESID 24 (G): 2.561 ----- 0.861 -0.020 ----- 0.129 RESID 25 (I): 1.980 -0.120 2.129 0.435 0.397 -0.744 RESID 26 (A): -0.362 -0.331 -1.760 0.505 -0.513 -0.601 RESID 27 (E): 0.219 -0.745 -1.363 1.025 0.699 0.715 RESID 28 (K): -2.795 -0.228 0.223 0.855 0.439 -0.156 RESID 29 (Y): 0.485 -0.186 -0.328 0.930 -0.575 -0.431 RESID 30 (F): -0.656 0.189 0.472 -2.918 -0.703 -0.162 RESID 31 (K): 1.145 -0.473 -0.115 0.515 -0.268 0.096 RESID 32 (L): -3.415 -0.069 1.944 -0.083 -0.738 -0.387 RESID 33 (I): -0.642 -0.312 1.679 2.309 -0.087 -1.440 RESID 34 (A): -2.638 -0.368 0.427 0.118 0.086 0.156 RESID 35 (N): 0.942 -0.107 ----- -0.409 -0.947 0.366 RESID 36 (A): -2.146 -0.080 -0.372 -0.667 -0.158 -0.070 RESID 37 (K): -1.486 -0.108 -1.049 -1.191 1.011 -1.337 RESID 38 (T): 0.092 -0.239 ----- -0.128 -0.619 0.521 RESID 39 (V): 5.343 -0.327 ----- 0.294 -1.235 -0.346 RESID 40 (E): 5.622 -0.033 0.581 -1.355 -1.216 0.703 RESID 41 (G): 0.587 ----- -1.151 -0.117 ----- -0.155 RESID 42 (V): 2.752 -0.031 1.219 -0.045 1.280 -0.384 RESID 43 (W): -0.021 0.188 0.656 -0.107 -1.059 0.867 RESID 44 (T): -1.164 0.069 1.188 -0.078 0.604 0.061 RESID 45 (Y): -2.197 0.061 0.306 0.573 -0.254 0.226 RESID 46 (K): 3.409 0.104 0.372 -0.474 -0.174 -0.932 RESID 47 (D): 2.854 -0.238 2.445 1.686 1.163 0.135 RESID 48 (E): 0.224 -0.043 -0.326 1.198 -0.950 1.389 RESID 49 (I): -3.980 0.240 1.958 0.228 0.867 -1.150 RESID 50 (K): 5.595 0.314 -0.161 -1.198 0.043 -0.025 RESID 51 (T): -5.625 0.568 0.768 0.137 1.201 -0.754 RESID 52 (F): 3.835 0.247 -0.743 -0.473 -0.204 0.918 RESID 53 (T): -1.618 0.150 -0.111 0.060 -1.411 -0.192 RESID 54 (V): 0.622 -0.491 -0.496 0.552 -2.676 0.146 RESID 55 (T): -0.188 0.140 1.012 -0.254 0.544 -0.050 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 54 Average Difference: 0.118 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 52 Average Difference: 0.048 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 51 Average Difference: -0.147 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 54 Average Difference: 0.065 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 52 Average Difference: 0.161 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 54 Average Difference: -0.008 +/- 0.663 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 117.642 7.049 RESID 2 (T): HA 4.339 4.339 4.678 -0.339 RESID 2 (T): C 172.767 172.767 174.006 -1.239 RESID 2 (T): CA 63.395 63.395 62.538 0.858 RESID 2 (T): CB 68.565 68.565 69.258 -0.693 RESID 2 (T): H 8.893 8.893 8.350 0.543 RESID 3 (Y): N 127.529 127.529 126.523 1.006 RESID 3 (Y): HA 5.309 5.309 5.158 0.151 RESID 3 (Y): C 174.699 174.699 176.081 -1.382 RESID 3 (Y): CA 57.699 57.699 56.675 1.024 RESID 3 (Y): CB 42.208 42.208 40.638 1.570 RESID 3 (Y): H 8.919 8.919 8.173 0.746 RESID 4 (K): N 121.034 121.034 120.489 0.545 RESID 4 (K): HA 5.407 5.407 5.002 0.405 RESID 4 (K): C 173.089 173.089 174.347 -1.258 RESID 4 (K): CA 54.996 54.996 55.196 -0.200 RESID 4 (K): CB 35.870 35.870 36.445 -0.575 RESID 4 (K): H 8.945 8.945 8.413 0.532 RESID 5 (L): N 126.040 126.040 125.173 0.867 RESID 5 (L): HA 5.033 5.033 5.347 -0.314 RESID 5 (L): C 174.919 174.919 174.695 0.224 RESID 5 (L): CA 52.306 52.306 52.470 -0.164 RESID 5 (L): CB 43.698 43.698 46.079 -2.381 RESID 5 (L): H 8.844 8.844 9.058 -0.214 RESID 6 (I): N 126.267 126.267 123.872 2.395 RESID 6 (I): HA 4.351 4.351 4.752 -0.401 RESID 6 (I): C 174.538 174.538 174.103 0.435 RESID 6 (I): CA 60.114 60.114 58.773 1.341 RESID 6 (I): CB 38.760 38.760 39.803 -1.043 RESID 6 (I): H 9.002 9.002 8.354 0.648 RESID 7 (L): N 126.130 126.130 127.916 -1.786 RESID 7 (L): HA 4.427 4.427 4.486 -0.059 RESID 7 (L): C 174.348 174.348 175.540 -1.192 RESID 7 (L): CA 53.515 53.515 54.077 -0.562 RESID 7 (L): CB 41.286 41.286 42.639 -1.353 RESID 7 (L): H 8.803 8.803 8.754 0.049 RESID 8 (N): N 125.459 125.459 121.375 4.084 RESID 8 (N): HA 5.036 5.036 5.133 -0.097 RESID 8 (N): C 174.523 174.523 175.004 -0.481 RESID 8 (N): CA 51.478 51.478 52.707 -1.229 RESID 8 (N): CB 37.826 37.826 41.175 -3.349 RESID 8 (N): H 8.927 8.927 8.447 0.480 RESID 9 (L): N 121.439 121.439 121.472 -0.033 RESID 9 (L): HA 4.627 4.627 4.836 -0.209 RESID 9 (L): C 177.304 177.304 176.953 0.351 RESID 9 (L): CA 53.238 53.238 55.418 -2.180 RESID 9 (L): CB 41.412 41.412 43.641 -2.229 RESID 9 (L): H 7.561 7.561 8.198 -0.637 RESID 10 (K): N 120.764 120.764 118.294 2.470 RESID 10 (K): HA 3.895 3.895 4.367 -0.472 RESID 10 (K): C 179.513 179.513 176.774 2.739 RESID 10 (K): CA 59.572 59.572 57.244 2.328 RESID 10 (K): CB 31.798 31.798 32.767 -0.969 RESID 10 (K): H 9.118 9.118 7.932 1.186 RESID 11 (Q): N 113.281 113.281 118.478 -5.197 RESID 11 (Q): HA 4.319 4.319 4.405 -0.086 RESID 11 (Q): C 175.431 175.431 175.296 0.135 RESID 11 (Q): CA 55.830 55.830 55.889 -0.059 RESID 11 (Q): CB 29.193 29.193 29.713 -0.520 RESID 11 (Q): H 8.502 8.502 8.128 0.374 RESID 12 (A): N 119.764 119.764 124.500 -4.736 RESID 12 (A): HA 4.346 4.346 4.411 -0.065 RESID 12 (A): C 174.319 174.319 176.078 -1.759 RESID 12 (A): CA 52.243 52.243 52.054 0.188 RESID 12 (A): CB 21.442 21.442 19.644 1.798 RESID 12 (A): H 7.012 7.012 7.858 -0.846 RESID 13 (K): N 120.817 120.817 120.458 0.359 RESID 13 (K): HA 5.265 5.265 5.350 -0.085 RESID 13 (K): C 176.367 176.367 175.181 1.186 RESID 13 (K): CA 55.065 55.065 54.347 0.718 RESID 13 (K): CB 33.613 33.613 34.852 -1.239 RESID 13 (K): H 8.243 8.243 8.136 0.107 RESID 14 (E): N 123.440 123.440 123.055 0.385 RESID 14 (E): HA 4.749 4.749 4.706 0.043 RESID 14 (E): C 174.011 174.011 174.609 -0.598 RESID 14 (E): CA 54.677 54.677 54.565 0.112 RESID 14 (E): CB 34.283 34.283 33.720 0.563 RESID 14 (E): H 8.546 8.546 8.370 0.176 RESID 15 (E): N 119.930 119.930 120.734 -0.804 RESID 15 (E): HA 5.497 5.497 5.359 0.138 RESID 15 (E): C 175.460 175.460 175.237 0.223 RESID 15 (E): CA 54.509 54.509 54.242 0.267 RESID 15 (E): CB 34.081 34.081 33.226 0.855 RESID 15 (E): H 8.597 8.597 8.511 0.086 RESID 16 (A): N 124.293 124.293 122.317 1.976 RESID 16 (A): HA 4.861 4.861 4.831 0.030 RESID 16 (A): C 174.919 174.919 174.481 0.438 RESID 16 (A): CA 51.036 51.036 52.102 -1.066 RESID 16 (A): CB 22.555 22.555 21.929 0.626 RESID 16 (A): H 8.985 8.985 8.220 0.765 RESID 17 (I): N 116.494 116.494 116.387 0.107 RESID 17 (I): HA 5.548 5.548 5.318 0.230 RESID 17 (I): C 175.694 175.694 174.900 0.794 RESID 17 (I): CA 59.573 59.573 59.690 -0.117 RESID 17 (I): CB 42.149 42.149 42.199 -0.050 RESID 17 (I): H 8.591 8.591 8.390 0.201 RESID 18 (K): N 123.297 123.297 123.322 -0.025 RESID 18 (K): HA 4.385 4.385 4.545 -0.160 RESID 18 (K): C 173.792 173.792 175.468 -1.676 RESID 18 (K): CA 54.872 54.872 54.893 -0.021 RESID 18 (K): CB 37.071 37.071 33.582 3.489 RESID 18 (K): H 9.090 9.090 8.363 0.727 RESID 19 (E): N 129.931 129.931 126.482 3.449 RESID 19 (E): HA 5.048 5.048 4.673 0.375 RESID 19 (E): C 175.972 175.972 175.886 0.086 RESID 19 (E): CA 54.989 54.989 57.122 -2.133 RESID 19 (E): CB 29.279 29.279 29.678 -0.399 RESID 19 (E): H 8.763 8.763 8.864 -0.101 RESID 20 (A): N 127.472 127.472 128.587 -1.115 RESID 20 (A): HA 4.797 4.797 4.399 0.398 RESID 20 (A): C 177.714 177.714 175.145 2.569 RESID 20 (A): CA 50.658 50.658 51.729 -1.071 RESID 20 (A): CB 23.421 23.421 20.517 2.904 RESID 20 (A): H 9.331 9.331 8.799 0.532 RESID 21 (V): N 115.345 115.345 119.129 -3.784 RESID 21 (V): HA 4.157 4.157 4.295 -0.138 RESID 21 (V): C 176.075 176.075 175.541 0.534 RESID 21 (V): CA 63.479 63.479 62.902 0.577 RESID 21 (V): CB 31.962 31.962 32.894 -0.932 RESID 21 (V): H 8.511 8.511 8.320 0.191 RESID 22 (D): N 114.505 114.505 121.216 -6.711 RESID 22 (D): HA 4.838 4.838 4.527 0.311 RESID 22 (D): C 174.889 174.889 176.703 -1.814 RESID 22 (D): CA 52.694 52.694 53.825 -1.131 RESID 22 (D): CB 42.898 42.898 39.967 2.931 RESID 22 (D): H 7.085 7.085 8.387 -1.302 RESID 23 (A): N 121.563 121.563 130.031 -8.468 RESID 23 (A): HA 3.046 3.046 4.072 -1.026 RESID 23 (A): C 179.499 179.499 178.717 0.782 RESID 23 (A): CA 54.523 54.523 54.972 -0.449 RESID 23 (A): CB 17.516 17.516 18.990 -1.474 RESID 23 (A): H 8.509 8.509 8.151 0.358 RESID 24 (G): N 108.327 108.327 106.058 2.269 RESID 24 (G): C 177.289 177.289 176.269 1.020 RESID 24 (G): CA 46.771 46.771 46.657 0.114 RESID 24 (G): H 8.475 8.475 8.033 0.442 RESID 25 (I): N 123.383 123.383 121.185 2.198 RESID 25 (I): HA 3.593 3.593 3.662 -0.069 RESID 25 (I): C 179.565 179.565 177.573 1.992 RESID 25 (I): CA 63.226 63.226 62.108 1.118 RESID 25 (I): CB 37.214 37.214 36.798 0.416 RESID 25 (I): H 7.679 7.679 8.487 -0.808 RESID 26 (A): N 121.602 121.602 121.830 -0.228 RESID 26 (A): HA 3.211 3.211 3.563 -0.352 RESID 26 (A): C 176.923 176.923 178.780 -1.857 RESID 26 (A): CA 55.334 55.334 54.783 0.551 RESID 26 (A): CB 17.151 17.151 17.680 -0.529 RESID 26 (A): H 6.773 6.773 7.382 -0.609 RESID 27 (E): N 117.669 117.669 117.390 0.279 RESID 27 (E): HA 2.800 2.800 3.541 -0.741 RESID 27 (E): C 177.392 177.392 178.778 -1.386 RESID 27 (E): CA 60.080 60.080 59.007 1.073 RESID 27 (E): CB 29.227 29.227 28.508 0.719 RESID 27 (E): H 8.453 8.453 7.787 0.666 RESID 28 (K): N 116.180 116.180 119.104 -2.924 RESID 28 (K): HA 3.635 3.635 3.867 -0.232 RESID 28 (K): C 179.089 179.089 178.852 0.237 RESID 28 (K): CA 59.669 59.669 58.822 0.847 RESID 28 (K): CB 32.317 32.317 31.888 0.429 RESID 28 (K): H 7.206 7.206 7.344 -0.138 RESID 29 (Y): N 119.446 119.446 119.356 0.090 RESID 29 (Y): HA 4.151 4.151 4.310 -0.159 RESID 29 (Y): C 177.699 177.699 178.099 -0.400 RESID 29 (Y): CA 60.943 60.943 60.149 0.794 RESID 29 (Y): CB 37.999 37.999 38.462 -0.463 RESID 29 (Y): H 6.970 6.970 7.323 -0.353 RESID 30 (F): N 118.833 118.833 119.326 -0.493 RESID 30 (F): HA 4.484 4.484 4.286 0.198 RESID 30 (F): C 178.665 178.665 178.184 0.481 RESID 30 (F): CA 57.095 57.095 60.213 -3.118 RESID 30 (F): CB 37.691 37.691 38.356 -0.665 RESID 30 (F): H 8.697 8.697 9.049 -0.352 RESID 31 (K): N 121.569 121.569 120.340 1.229 RESID 31 (K): HA 4.023 4.023 4.463 -0.440 RESID 31 (K): C 178.943 178.943 179.063 -0.120 RESID 31 (K): CA 59.745 59.745 59.168 0.577 RESID 31 (K): CB 31.669 31.669 31.879 -0.210 RESID 31 (K): H 8.823 8.823 8.561 0.262 RESID 32 (L): N 118.752 118.752 122.111 -3.359 RESID 32 (L): HA 4.059 4.059 4.134 -0.075 RESID 32 (L): C 180.904 180.904 178.894 2.010 RESID 32 (L): CA 57.861 57.861 57.839 0.022 RESID 32 (L): CB 41.272 41.272 42.021 -0.749 RESID 32 (L): H 7.066 7.066 7.478 -0.412 RESID 33 (I): N 118.948 118.948 119.806 -0.858 RESID 33 (I): HA 3.746 3.746 4.074 -0.328 RESID 33 (I): C 178.767 178.767 177.087 1.680 RESID 33 (I): CA 63.749 63.749 61.408 2.341 RESID 33 (I): CB 37.561 37.561 37.691 -0.130 RESID 33 (I): H 7.246 7.246 8.799 -1.553 RESID 34 (A): N 121.262 121.262 123.635 -2.373 RESID 34 (A): HA 3.853 3.853 4.215 -0.362 RESID 34 (A): C 179.674 179.674 178.947 0.727 RESID 34 (A): CA 55.064 55.064 54.915 0.149 RESID 34 (A): CB 18.662 18.662 18.598 0.065 RESID 34 (A): H 8.489 8.489 8.519 -0.030 RESID 35 (N): N 116.229 116.229 115.222 1.007 RESID 35 (N): HA 4.564 4.564 4.767 -0.203 RESID 35 (N): CA 55.298 55.298 55.279 0.019 RESID 35 (N): CB 38.224 38.224 39.231 -1.007 RESID 35 (N): H 8.400 8.400 7.955 0.445 RESID 36 (A): N 120.518 120.518 123.023 -2.505 RESID 36 (A): HA 4.215 4.215 4.299 -0.084 RESID 36 (A): C 178.811 178.811 179.159 -0.348 RESID 36 (A): CA 53.755 53.755 54.406 -0.651 RESID 36 (A): CB 19.006 19.006 19.168 -0.162 RESID 36 (A): H 7.513 7.513 7.621 -0.108 RESID 37 (K): N 116.281 116.281 117.532 -1.251 RESID 37 (K): HA 4.329 4.329 4.428 -0.099 RESID 37 (K): C 175.870 175.870 176.867 -0.997 RESID 37 (K): CA 56.065 56.065 57.397 -1.332 RESID 37 (K): CB 33.971 33.971 33.190 0.781 RESID 37 (K): H 7.515 7.515 8.851 -1.336 RESID 38 (T): N 113.670 113.670 112.791 0.879 RESID 38 (T): HA 4.266 4.266 4.525 -0.259 RESID 38 (T): CA 61.281 61.281 60.481 0.800 RESID 38 (T): CB 69.124 69.124 70.684 -1.560 RESID 38 (T): H 7.989 7.989 7.325 0.664 RESID 39 (V): N 120.752 120.752 115.759 4.993 RESID 39 (V): HA 4.244 4.244 4.475 -0.231 RESID 39 (V): CA 62.307 62.307 62.796 -0.489 RESID 39 (V): CB 32.795 32.795 33.224 -0.429 RESID 39 (V): H 8.276 8.276 8.448 -0.172 RESID 40 (E): N 124.272 124.272 117.576 6.696 RESID 40 (E): HA 4.559 4.559 4.663 -0.104 RESID 40 (E): C 175.489 175.489 174.919 0.570 RESID 40 (E): CA 55.265 55.265 56.656 -1.391 RESID 40 (E): CB 30.554 30.554 33.181 -2.627 RESID 40 (E): H 8.634 8.634 8.185 0.449 RESID 41 (G): N 107.742 107.742 106.682 1.060 RESID 41 (G): C 172.197 172.197 173.514 -1.317 RESID 41 (G): CA 45.120 45.120 45.186 -0.066 RESID 41 (G): H 8.073 8.073 8.334 -0.261 RESID 42 (V): N 120.317 120.317 118.919 1.398 RESID 42 (V): HA 4.362 4.362 4.372 -0.010 RESID 42 (V): C 176.821 176.821 175.105 1.716 RESID 42 (V): CA 62.184 62.184 62.298 -0.114 RESID 42 (V): CB 33.141 33.141 31.233 1.908 RESID 42 (V): H 8.181 8.181 8.520 -0.339 RESID 43 (W): N 131.015 131.015 131.337 -0.322 RESID 43 (W): HA 5.254 5.254 4.990 0.264 RESID 43 (W): C 177.172 177.172 176.482 0.690 RESID 43 (W): CA 57.710 57.710 57.993 -0.284 RESID 43 (W): CB 29.747 29.747 30.714 -0.967 RESID 43 (W): H 9.414 9.414 8.464 0.950 RESID 44 (T): N 114.880 114.880 116.974 -2.094 RESID 44 (T): HA 4.780 4.780 4.656 0.124 RESID 44 (T): C 172.782 172.782 171.721 1.061 RESID 44 (T): CA 60.632 60.632 60.671 -0.039 RESID 44 (T): CB 72.470 72.470 71.883 0.587 RESID 44 (T): H 9.290 9.290 9.142 0.148 RESID 45 (Y): N 121.269 121.269 123.035 -1.766 RESID 45 (Y): HA 5.019 5.019 4.868 0.151 RESID 45 (Y): C 173.938 173.938 173.789 0.149 RESID 45 (Y): CA 56.660 56.660 56.065 0.595 RESID 45 (Y): CB 41.092 41.092 41.400 -0.308 RESID 45 (Y): H 8.683 8.683 8.353 0.330 RESID 46 (K): N 128.474 128.474 125.624 2.850 RESID 46 (K): HA 4.329 4.329 4.230 0.099 RESID 46 (K): C 175.460 175.460 175.146 0.314 RESID 46 (K): CA 53.937 53.937 54.444 -0.507 RESID 46 (K): CB 33.854 33.854 33.737 0.117 RESID 46 (K): H 7.335 7.335 8.161 -0.826 RESID 47 (D): N 126.611 126.611 124.034 2.577 RESID 47 (D): HA 4.007 4.007 4.260 -0.253 RESID 47 (D): C 179.557 179.557 177.539 2.018 RESID 47 (D): CA 57.247 57.247 55.589 1.659 RESID 47 (D): CB 42.242 42.242 40.908 1.334 RESID 47 (D): H 8.756 8.756 8.597 0.159 RESID 48 (E): N 118.380 118.380 118.480 -0.100 RESID 48 (E): HA 4.068 4.068 4.076 -0.008 RESID 48 (E): C 177.392 177.392 176.354 1.038 RESID 48 (E): CA 59.787 59.787 58.557 1.230 RESID 48 (E): CB 28.749 28.749 29.523 -0.774 RESID 48 (E): H 9.789 9.789 8.445 1.344 RESID 49 (I): N 105.619 105.619 109.723 -4.104 RESID 49 (I): HA 4.582 4.582 4.223 0.359 RESID 49 (I): C 175.943 175.943 174.227 1.716 RESID 49 (I): CA 60.145 60.145 59.622 0.523 RESID 49 (I): CB 38.108 38.108 37.573 0.535 RESID 49 (I): H 6.363 6.363 7.580 -1.217 RESID 50 (K): N 124.337 124.337 118.483 5.854 RESID 50 (K): HA 4.214 4.214 3.902 0.312 RESID 50 (K): C 174.904 174.904 174.989 -0.085 RESID 50 (K): CA 55.770 55.770 57.013 -1.243 RESID 50 (K): CB 29.234 29.234 29.464 -0.230 RESID 50 (K): H 7.842 7.842 7.942 -0.100 RESID 51 (T): N 109.490 109.490 115.591 -6.101 RESID 51 (T): HA 5.672 5.672 5.115 0.557 RESID 51 (T): C 173.909 173.909 173.456 0.453 RESID 51 (T): CA 62.090 62.090 62.193 -0.103 RESID 51 (T): CB 73.029 73.029 72.042 0.987 RESID 51 (T): H 7.018 7.018 7.714 -0.696 RESID 52 (F): N 130.891 130.891 127.251 3.640 RESID 52 (F): HA 5.573 5.573 5.439 0.134 RESID 52 (F): C 174.231 174.231 175.135 -0.904 RESID 52 (F): CA 57.059 57.059 57.563 -0.504 RESID 52 (F): CB 42.100 42.100 42.605 -0.505 RESID 52 (F): H 10.230 10.230 9.331 0.899 RESID 53 (T): N 118.169 118.169 119.131 -0.962 RESID 53 (T): HA 5.175 5.175 5.028 0.147 RESID 53 (T): C 172.402 172.402 172.649 -0.247 RESID 53 (T): CA 61.362 61.362 61.423 -0.061 RESID 53 (T): CB 70.678 70.678 71.917 -1.239 RESID 53 (T): H 9.127 9.127 9.320 -0.193 RESID 54 (V): N 124.916 124.916 124.615 0.301 RESID 54 (V): HA 4.444 4.444 4.935 -0.491 RESID 54 (V): C 173.821 173.821 174.388 -0.567 RESID 54 (V): CA 59.469 59.469 59.187 0.283 RESID 54 (V): CB 32.849 32.849 35.058 -2.209 RESID 54 (V): H 8.492 8.492 8.397 0.095 RESID 55 (T): N 122.431 122.431 121.306 1.125 RESID 55 (T): HA 4.827 4.827 5.284 -0.457 RESID 55 (T): C 173.806 173.806 173.593 0.213 RESID 55 (T): CA 60.881 60.881 60.451 0.430 RESID 55 (T): CB 71.267 71.267 71.582 -0.315 RESID 55 (T): H 8.302 8.302 8.244 0.058 N HA C CA CB H RESID 3 (Y): 1.006 0.151 -1.382 1.024 1.570 0.746 RESID 4 (K): 0.545 0.405 -1.258 -0.200 -0.575 0.532 RESID 5 (L): 0.867 -0.314 0.224 -0.164 -2.381 -0.214 RESID 6 (I): 2.395 -0.401 0.435 1.341 -1.043 0.648 RESID 7 (L): -1.786 -0.059 -1.192 -0.562 -1.353 0.049 RESID 8 (N): 4.084 -0.097 -0.481 -1.229 -3.349 0.480 RESID 9 (L): -0.033 -0.209 0.351 -2.180 -2.229 -0.637 RESID 10 (K): 2.470 -0.472 2.739 2.328 -0.969 1.186 RESID 11 (Q): -5.197 -0.086 0.135 -0.059 -0.520 0.374 RESID 12 (A): -4.736 -0.065 -1.759 0.188 1.798 -0.846 RESID 13 (K): 0.359 -0.085 1.186 0.718 -1.239 0.107 RESID 14 (E): 0.385 0.043 -0.598 0.112 0.563 0.176 RESID 15 (E): -0.804 0.138 0.223 0.267 0.855 0.086 RESID 16 (A): 1.976 0.030 0.438 -1.066 0.626 0.765 RESID 17 (I): 0.107 0.230 0.794 -0.117 -0.050 0.201 RESID 18 (K): -0.025 -0.160 -1.676 -0.021 3.489 0.727 RESID 19 (E): 3.449 0.375 0.086 -2.133 -0.399 -0.101 RESID 20 (A): -1.115 0.398 2.569 -1.071 2.904 0.532 RESID 21 (V): -3.784 -0.138 0.534 0.577 -0.932 0.191 RESID 22 (D): -6.711 0.311 -1.814 -1.131 2.931 -1.302 RESID 23 (A): -8.468 -1.026 0.782 -0.449 -1.474 0.358 RESID 24 (G): 2.269 ----- 1.020 0.114 ----- 0.442 RESID 25 (I): 2.198 -0.069 1.992 1.118 0.416 -0.808 RESID 26 (A): -0.228 -0.352 -1.857 0.551 -0.529 -0.609 RESID 27 (E): 0.279 -0.741 -1.386 1.073 0.719 0.666 RESID 28 (K): -2.924 -0.232 0.237 0.847 0.429 -0.138 RESID 29 (Y): 0.090 -0.159 -0.400 0.794 -0.463 -0.353 RESID 30 (F): -0.493 0.198 0.481 -3.118 -0.665 -0.352 RESID 31 (K): 1.229 -0.440 -0.120 0.577 -0.210 0.262 RESID 32 (L): -3.359 -0.075 2.010 0.022 -0.749 -0.412 RESID 33 (I): -0.858 -0.328 1.680 2.341 -0.130 -1.553 RESID 34 (A): -2.373 -0.362 0.727 0.149 0.065 -0.030 RESID 35 (N): 1.007 -0.203 ----- 0.019 -1.007 0.445 RESID 36 (A): -2.505 -0.084 -0.348 -0.651 -0.162 -0.108 RESID 37 (K): -1.251 -0.099 -0.997 -1.332 0.781 -1.336 RESID 38 (T): 0.879 -0.259 ----- 0.800 -1.560 0.664 RESID 39 (V): 4.993 -0.231 ----- -0.489 -0.429 -0.172 RESID 40 (E): 6.696 -0.104 0.570 -1.391 -2.627 0.449 RESID 41 (G): 1.060 ----- -1.317 -0.066 ----- -0.261 RESID 42 (V): 1.398 -0.010 1.716 -0.114 1.908 -0.339 RESID 43 (W): -0.322 0.264 0.690 -0.284 -0.967 0.950 RESID 44 (T): -2.094 0.124 1.061 -0.039 0.587 0.148 RESID 45 (Y): -1.766 0.151 0.149 0.595 -0.308 0.330 RESID 46 (K): 2.850 0.099 0.314 -0.507 0.117 -0.826 RESID 47 (D): 2.577 -0.253 2.018 1.659 1.334 0.159 RESID 48 (E): -0.100 -0.008 1.038 1.230 -0.774 1.344 RESID 49 (I): -4.104 0.359 1.716 0.523 0.535 -1.217 RESID 50 (K): 5.854 0.312 -0.085 -1.243 -0.230 -0.100 RESID 51 (T): -6.101 0.557 0.453 -0.103 0.987 -0.696 RESID 52 (F): 3.640 0.134 -0.904 -0.504 -0.505 0.899 RESID 53 (T): -0.962 0.147 -0.247 -0.061 -1.239 -0.193 RESID 54 (V): 0.301 -0.491 -0.567 0.283 -2.209 0.095 RESID 55 (T): 1.125 -0.457 0.213 0.430 -0.315 0.058 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 54 Average Difference: -0.019 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 52 Average Difference: 0.077 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 51 Average Difference: -0.176 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 54 Average Difference: -0.005 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 52 Average Difference: 0.186 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 54 Average Difference: -0.037 +/- 0.638 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 119.395 5.296 RESID 2 (T): HA 4.339 4.339 4.425 -0.086 RESID 2 (T): C 172.767 172.767 174.287 -1.520 RESID 2 (T): CA 63.395 63.395 63.639 -0.244 RESID 2 (T): CB 68.565 68.565 68.915 -0.350 RESID 2 (T): H 8.893 8.893 8.557 0.336 RESID 3 (Y): N 127.529 127.529 127.753 -0.224 RESID 3 (Y): HA 5.309 5.309 5.363 -0.054 RESID 3 (Y): C 174.699 174.699 176.000 -1.301 RESID 3 (Y): CA 57.699 57.699 56.114 1.585 RESID 3 (Y): CB 42.208 42.208 41.495 0.713 RESID 3 (Y): H 8.919 8.919 8.460 0.459 RESID 4 (K): N 121.034 121.034 120.536 0.498 RESID 4 (K): HA 5.407 5.407 5.168 0.239 RESID 4 (K): C 173.089 173.089 174.464 -1.375 RESID 4 (K): CA 54.996 54.996 55.211 -0.214 RESID 4 (K): CB 35.870 35.870 36.411 -0.541 RESID 4 (K): H 8.945 8.945 8.474 0.471 RESID 5 (L): N 126.040 126.040 124.812 1.228 RESID 5 (L): HA 5.033 5.033 5.414 -0.381 RESID 5 (L): C 174.919 174.919 174.707 0.212 RESID 5 (L): CA 52.306 52.306 52.489 -0.182 RESID 5 (L): CB 43.698 43.698 46.251 -2.553 RESID 5 (L): H 8.844 8.844 9.044 -0.200 RESID 6 (I): N 126.267 126.267 123.927 2.340 RESID 6 (I): HA 4.351 4.351 4.917 -0.566 RESID 6 (I): C 174.538 174.538 174.202 0.336 RESID 6 (I): CA 60.114 60.114 58.629 1.485 RESID 6 (I): CB 38.760 38.760 39.741 -0.981 RESID 6 (I): H 9.002 9.002 8.482 0.520 RESID 7 (L): N 126.130 126.130 127.983 -1.853 RESID 7 (L): HA 4.427 4.427 4.440 -0.013 RESID 7 (L): C 174.348 174.348 175.549 -1.201 RESID 7 (L): CA 53.515 53.515 54.127 -0.612 RESID 7 (L): CB 41.286 41.286 42.681 -1.395 RESID 7 (L): H 8.803 8.803 8.480 0.323 RESID 8 (N): N 125.459 125.459 120.807 4.652 RESID 8 (N): HA 5.036 5.036 5.055 -0.019 RESID 8 (N): C 174.523 174.523 174.756 -0.233 RESID 8 (N): CA 51.478 51.478 53.170 -1.692 RESID 8 (N): CB 37.826 37.826 40.901 -3.075 RESID 8 (N): H 8.927 8.927 8.369 0.558 RESID 9 (L): N 121.439 121.439 120.635 0.804 RESID 9 (L): HA 4.627 4.627 4.780 -0.153 RESID 9 (L): C 177.304 177.304 176.144 1.160 RESID 9 (L): CA 53.238 53.238 55.670 -2.432 RESID 9 (L): CB 41.412 41.412 42.929 -1.517 RESID 9 (L): H 7.561 7.561 8.829 -1.268 RESID 10 (K): N 120.764 120.764 118.555 2.209 RESID 10 (K): HA 3.895 3.895 4.700 -0.805 RESID 10 (K): C 179.513 179.513 176.396 3.117 RESID 10 (K): CA 59.572 59.572 56.698 2.874 RESID 10 (K): CB 31.798 31.798 33.733 -1.935 RESID 10 (K): H 9.118 9.118 7.954 1.164 RESID 11 (Q): N 113.281 113.281 119.013 -5.732 RESID 11 (Q): HA 4.319 4.319 4.508 -0.190 RESID 11 (Q): C 175.431 175.431 174.887 0.544 RESID 11 (Q): CA 55.830 55.830 55.787 0.043 RESID 11 (Q): CB 29.193 29.193 29.818 -0.625 RESID 11 (Q): H 8.502 8.502 8.086 0.416 RESID 12 (A): N 119.764 119.764 125.711 -5.947 RESID 12 (A): HA 4.346 4.346 4.243 0.103 RESID 12 (A): C 174.319 174.319 176.772 -2.453 RESID 12 (A): CA 52.243 52.243 52.659 -0.416 RESID 12 (A): CB 21.442 21.442 19.065 2.377 RESID 12 (A): H 7.012 7.012 7.987 -0.975 RESID 13 (K): N 120.817 120.817 121.640 -0.823 RESID 13 (K): HA 5.265 5.265 4.867 0.398 RESID 13 (K): C 176.367 176.367 175.676 0.691 RESID 13 (K): CA 55.065 55.065 55.150 -0.085 RESID 13 (K): CB 33.613 33.613 33.739 -0.126 RESID 13 (K): H 8.243 8.243 7.936 0.307 RESID 14 (E): N 123.440 123.440 125.116 -1.676 RESID 14 (E): HA 4.749 4.749 4.513 0.236 RESID 14 (E): C 174.011 174.011 175.213 -1.202 RESID 14 (E): CA 54.677 54.677 54.975 -0.298 RESID 14 (E): CB 34.283 34.283 32.616 1.667 RESID 14 (E): H 8.546 8.546 8.389 0.157 RESID 15 (E): N 119.930 119.930 121.628 -1.698 RESID 15 (E): HA 5.497 5.497 5.486 0.011 RESID 15 (E): C 175.460 175.460 175.544 -0.084 RESID 15 (E): CA 54.509 54.509 54.324 0.185 RESID 15 (E): CB 34.081 34.081 33.779 0.302 RESID 15 (E): H 8.597 8.597 8.569 0.028 RESID 16 (A): N 124.293 124.293 122.569 1.724 RESID 16 (A): HA 4.861 4.861 4.784 0.077 RESID 16 (A): C 174.919 174.919 174.605 0.314 RESID 16 (A): CA 51.036 51.036 52.007 -0.971 RESID 16 (A): CB 22.555 22.555 22.032 0.523 RESID 16 (A): H 8.985 8.985 8.215 0.770 RESID 17 (I): N 116.494 116.494 116.530 -0.036 RESID 17 (I): HA 5.548 5.548 5.458 0.090 RESID 17 (I): C 175.694 175.694 174.886 0.808 RESID 17 (I): CA 59.573 59.573 59.731 -0.158 RESID 17 (I): CB 42.149 42.149 42.346 -0.197 RESID 17 (I): H 8.591 8.591 8.372 0.219 RESID 18 (K): N 123.297 123.297 123.627 -0.330 RESID 18 (K): HA 4.385 4.385 4.610 -0.225 RESID 18 (K): C 173.792 173.792 175.255 -1.463 RESID 18 (K): CA 54.872 54.872 54.781 0.091 RESID 18 (K): CB 37.071 37.071 34.632 2.439 RESID 18 (K): H 9.090 9.090 8.459 0.631 RESID 19 (E): N 129.931 129.931 124.783 5.148 RESID 19 (E): HA 5.048 5.048 4.777 0.271 RESID 19 (E): C 175.972 175.972 175.599 0.373 RESID 19 (E): CA 54.989 54.989 56.217 -1.228 RESID 19 (E): CB 29.279 29.279 30.048 -0.769 RESID 19 (E): H 8.763 8.763 8.767 -0.004 RESID 20 (A): N 127.472 127.472 128.178 -0.706 RESID 20 (A): HA 4.797 4.797 4.345 0.452 RESID 20 (A): C 177.714 177.714 175.787 1.927 RESID 20 (A): CA 50.658 50.658 51.914 -1.256 RESID 20 (A): CB 23.421 23.421 20.188 3.233 RESID 20 (A): H 9.331 9.331 8.003 1.328 RESID 21 (V): N 115.345 115.345 120.425 -5.080 RESID 21 (V): HA 4.157 4.157 3.973 0.184 RESID 21 (V): C 176.075 176.075 175.802 0.273 RESID 21 (V): CA 63.479 63.479 64.006 -0.527 RESID 21 (V): CB 31.962 31.962 32.385 -0.423 RESID 21 (V): H 8.511 8.511 8.329 0.182 RESID 22 (D): N 114.505 114.505 119.818 -5.313 RESID 22 (D): HA 4.838 4.838 4.569 0.269 RESID 22 (D): C 174.889 174.889 176.797 -1.908 RESID 22 (D): CA 52.694 52.694 53.403 -0.709 RESID 22 (D): CB 42.898 42.898 40.117 2.781 RESID 22 (D): H 7.085 7.085 8.345 -1.260 RESID 23 (A): N 121.563 121.563 129.310 -7.747 RESID 23 (A): HA 3.046 3.046 3.970 -0.924 RESID 23 (A): C 179.499 179.499 178.805 0.694 RESID 23 (A): CA 54.523 54.523 55.109 -0.586 RESID 23 (A): CB 17.516 17.516 18.951 -1.435 RESID 23 (A): H 8.509 8.509 8.058 0.451 RESID 24 (G): N 108.327 108.327 106.137 2.190 RESID 24 (G): C 177.289 177.289 176.440 0.849 RESID 24 (G): CA 46.771 46.771 46.822 -0.051 RESID 24 (G): H 8.475 8.475 8.029 0.446 RESID 25 (I): N 123.383 123.383 121.398 1.985 RESID 25 (I): HA 3.593 3.593 3.711 -0.118 RESID 25 (I): C 179.565 179.565 177.491 2.074 RESID 25 (I): CA 63.226 63.226 62.589 0.637 RESID 25 (I): CB 37.214 37.214 36.700 0.514 RESID 25 (I): H 7.679 7.679 8.550 -0.871 RESID 26 (A): N 121.602 121.602 121.953 -0.351 RESID 26 (A): HA 3.211 3.211 3.536 -0.325 RESID 26 (A): C 176.923 176.923 178.675 -1.752 RESID 26 (A): CA 55.334 55.334 54.827 0.507 RESID 26 (A): CB 17.151 17.151 17.684 -0.533 RESID 26 (A): H 6.773 6.773 7.279 -0.506 RESID 27 (E): N 117.669 117.669 117.631 0.038 RESID 27 (E): HA 2.800 2.800 3.506 -0.706 RESID 27 (E): C 177.392 177.392 178.753 -1.361 RESID 27 (E): CA 60.080 60.080 59.038 1.042 RESID 27 (E): CB 29.227 29.227 28.501 0.726 RESID 27 (E): H 8.453 8.453 7.767 0.686 RESID 28 (K): N 116.180 116.180 119.946 -3.766 RESID 28 (K): HA 3.635 3.635 3.847 -0.212 RESID 28 (K): C 179.089 179.089 179.209 -0.120 RESID 28 (K): CA 59.669 59.669 59.319 0.350 RESID 28 (K): CB 32.317 32.317 31.989 0.328 RESID 28 (K): H 7.206 7.206 7.326 -0.120 RESID 29 (Y): N 119.446 119.446 119.658 -0.212 RESID 29 (Y): HA 4.151 4.151 4.276 -0.125 RESID 29 (Y): C 177.699 177.699 178.213 -0.514 RESID 29 (Y): CA 60.943 60.943 60.257 0.686 RESID 29 (Y): CB 37.999 37.999 38.004 -0.005 RESID 29 (Y): H 6.970 6.970 7.079 -0.109 RESID 30 (F): N 118.833 118.833 119.288 -0.455 RESID 30 (F): HA 4.484 4.484 4.292 0.192 RESID 30 (F): C 178.665 178.665 178.214 0.451 RESID 30 (F): CA 57.095 57.095 60.074 -2.979 RESID 30 (F): CB 37.691 37.691 38.356 -0.665 RESID 30 (F): H 8.697 8.697 8.933 -0.236 RESID 31 (K): N 121.569 121.569 119.212 2.357 RESID 31 (K): HA 4.023 4.023 4.486 -0.463 RESID 31 (K): C 178.943 178.943 178.768 0.175 RESID 31 (K): CA 59.745 59.745 59.184 0.561 RESID 31 (K): CB 31.669 31.669 32.138 -0.469 RESID 31 (K): H 8.823 8.823 8.739 0.084 RESID 32 (L): N 118.752 118.752 122.142 -3.390 RESID 32 (L): HA 4.059 4.059 4.118 -0.059 RESID 32 (L): C 180.904 180.904 178.991 1.913 RESID 32 (L): CA 57.861 57.861 58.102 -0.241 RESID 32 (L): CB 41.272 41.272 42.184 -0.912 RESID 32 (L): H 7.066 7.066 7.949 -0.883 RESID 33 (I): N 118.948 118.948 119.693 -0.745 RESID 33 (I): HA 3.746 3.746 4.064 -0.318 RESID 33 (I): C 178.767 178.767 177.059 1.708 RESID 33 (I): CA 63.749 63.749 61.378 2.371 RESID 33 (I): CB 37.561 37.561 37.680 -0.119 RESID 33 (I): H 7.246 7.246 8.797 -1.551 RESID 34 (A): N 121.262 121.262 123.900 -2.638 RESID 34 (A): HA 3.853 3.853 4.208 -0.355 RESID 34 (A): C 179.674 179.674 180.026 -0.352 RESID 34 (A): CA 55.064 55.064 55.150 -0.086 RESID 34 (A): CB 18.662 18.662 18.571 0.091 RESID 34 (A): H 8.489 8.489 8.598 -0.109 RESID 35 (N): N 116.229 116.229 115.766 0.463 RESID 35 (N): HA 4.564 4.564 4.772 -0.208 RESID 35 (N): CA 55.298 55.298 55.245 0.053 RESID 35 (N): CB 38.224 38.224 38.896 -0.672 RESID 35 (N): H 8.400 8.400 7.992 0.408 RESID 36 (A): N 120.518 120.518 122.549 -2.031 RESID 36 (A): HA 4.215 4.215 4.279 -0.064 RESID 36 (A): C 178.811 178.811 179.194 -0.383 RESID 36 (A): CA 53.755 53.755 54.455 -0.700 RESID 36 (A): CB 19.006 19.006 19.146 -0.140 RESID 36 (A): H 7.513 7.513 7.532 -0.019 RESID 37 (K): N 116.281 116.281 117.651 -1.370 RESID 37 (K): HA 4.329 4.329 4.423 -0.094 RESID 37 (K): C 175.870 175.870 177.299 -1.429 RESID 37 (K): CA 56.065 56.065 57.338 -1.273 RESID 37 (K): CB 33.971 33.971 33.428 0.543 RESID 37 (K): H 7.515 7.515 8.856 -1.341 RESID 38 (T): N 113.670 113.670 112.713 0.957 RESID 38 (T): HA 4.266 4.266 4.599 -0.333 RESID 38 (T): CA 61.281 61.281 60.601 0.680 RESID 38 (T): CB 69.124 69.124 71.023 -1.899 RESID 38 (T): H 7.989 7.989 7.417 0.572 RESID 39 (V): N 120.752 120.752 115.635 5.117 RESID 39 (V): HA 4.244 4.244 4.396 -0.152 RESID 39 (V): CA 62.307 62.307 62.795 -0.488 RESID 39 (V): CB 32.795 32.795 32.712 0.083 RESID 39 (V): H 8.276 8.276 8.300 -0.024 RESID 40 (E): N 124.272 124.272 117.485 6.787 RESID 40 (E): HA 4.559 4.559 4.608 -0.049 RESID 40 (E): C 175.489 175.489 175.055 0.434 RESID 40 (E): CA 55.265 55.265 56.753 -1.488 RESID 40 (E): CB 30.554 30.554 31.700 -1.146 RESID 40 (E): H 8.634 8.634 8.059 0.575 RESID 41 (G): N 107.742 107.742 109.113 -1.371 RESID 41 (G): C 172.197 172.197 173.469 -1.272 RESID 41 (G): CA 45.120 45.120 45.090 0.030 RESID 41 (G): H 8.073 8.073 8.231 -0.158 RESID 42 (V): N 120.317 120.317 118.292 2.025 RESID 42 (V): HA 4.362 4.362 4.371 -0.009 RESID 42 (V): C 176.821 176.821 175.571 1.250 RESID 42 (V): CA 62.184 62.184 62.269 -0.085 RESID 42 (V): CB 33.141 33.141 31.766 1.375 RESID 42 (V): H 8.181 8.181 8.567 -0.386 RESID 43 (W): N 131.015 131.015 131.527 -0.512 RESID 43 (W): HA 5.254 5.254 5.065 0.189 RESID 43 (W): C 177.172 177.172 176.437 0.735 RESID 43 (W): CA 57.710 57.710 57.844 -0.134 RESID 43 (W): CB 29.747 29.747 30.872 -1.125 RESID 43 (W): H 9.414 9.414 8.435 0.979 RESID 44 (T): N 114.880 114.880 116.811 -1.931 RESID 44 (T): HA 4.780 4.780 4.660 0.120 RESID 44 (T): C 172.782 172.782 171.706 1.076 RESID 44 (T): CA 60.632 60.632 60.741 -0.109 RESID 44 (T): CB 72.470 72.470 71.957 0.513 RESID 44 (T): H 9.290 9.290 9.246 0.044 RESID 45 (Y): N 121.269 121.269 123.296 -2.027 RESID 45 (Y): HA 5.019 5.019 5.089 -0.070 RESID 45 (Y): C 173.938 173.938 173.836 0.102 RESID 45 (Y): CA 56.660 56.660 56.075 0.585 RESID 45 (Y): CB 41.092 41.092 41.501 -0.409 RESID 45 (Y): H 8.683 8.683 8.348 0.335 RESID 46 (K): N 128.474 128.474 125.144 3.330 RESID 46 (K): HA 4.329 4.329 4.286 0.043 RESID 46 (K): C 175.460 175.460 175.105 0.355 RESID 46 (K): CA 53.937 53.937 54.297 -0.360 RESID 46 (K): CB 33.854 33.854 33.865 -0.011 RESID 46 (K): H 7.335 7.335 8.207 -0.872 RESID 47 (D): N 126.611 126.611 123.861 2.750 RESID 47 (D): HA 4.007 4.007 4.180 -0.173 RESID 47 (D): C 179.557 179.557 176.540 3.017 RESID 47 (D): CA 57.247 57.247 55.408 1.839 RESID 47 (D): CB 42.242 42.242 40.947 1.295 RESID 47 (D): H 8.756 8.756 8.642 0.114 RESID 48 (E): N 118.380 118.380 117.820 0.560 RESID 48 (E): HA 4.068 4.068 4.037 0.031 RESID 48 (E): C 177.392 177.392 177.265 0.127 RESID 48 (E): CA 59.787 59.787 58.495 1.292 RESID 48 (E): CB 28.749 28.749 29.136 -0.387 RESID 48 (E): H 9.789 9.789 8.289 1.500 RESID 49 (I): N 105.619 105.619 109.466 -3.847 RESID 49 (I): HA 4.582 4.582 4.354 0.228 RESID 49 (I): C 175.943 175.943 174.015 1.928 RESID 49 (I): CA 60.145 60.145 59.048 1.097 RESID 49 (I): CB 38.108 38.108 37.384 0.724 RESID 49 (I): H 6.363 6.363 7.732 -1.369 RESID 50 (K): N 124.337 124.337 119.178 5.159 RESID 50 (K): HA 4.214 4.214 3.905 0.309 RESID 50 (K): C 174.904 174.904 175.343 -0.439 RESID 50 (K): CA 55.770 55.770 57.260 -1.490 RESID 50 (K): CB 29.234 29.234 29.275 -0.041 RESID 50 (K): H 7.842 7.842 7.333 0.509 RESID 51 (T): N 109.490 109.490 112.169 -2.679 RESID 51 (T): HA 5.672 5.672 5.253 0.419 RESID 51 (T): C 173.909 173.909 173.445 0.464 RESID 51 (T): CA 62.090 62.090 60.633 1.457 RESID 51 (T): CB 73.029 73.029 71.855 1.174 RESID 51 (T): H 7.018 7.018 7.785 -0.767 RESID 52 (F): N 130.891 130.891 125.711 5.180 RESID 52 (F): HA 5.573 5.573 5.471 0.102 RESID 52 (F): C 174.231 174.231 174.761 -0.530 RESID 52 (F): CA 57.059 57.059 57.303 -0.244 RESID 52 (F): CB 42.100 42.100 42.559 -0.459 RESID 52 (F): H 10.230 10.230 9.338 0.892 RESID 53 (T): N 118.169 118.169 119.204 -1.035 RESID 53 (T): HA 5.175 5.175 5.025 0.150 RESID 53 (T): C 172.402 172.402 172.626 -0.224 RESID 53 (T): CA 61.362 61.362 61.606 -0.244 RESID 53 (T): CB 70.678 70.678 72.076 -1.398 RESID 53 (T): H 9.127 9.127 9.299 -0.172 RESID 54 (V): N 124.916 124.916 124.736 0.180 RESID 54 (V): HA 4.444 4.444 4.955 -0.511 RESID 54 (V): C 173.821 173.821 174.357 -0.536 RESID 54 (V): CA 59.469 59.469 59.222 0.247 RESID 54 (V): CB 32.849 32.849 35.168 -2.319 RESID 54 (V): H 8.492 8.492 8.439 0.053 RESID 55 (T): N 122.431 122.431 120.542 1.889 RESID 55 (T): HA 4.827 4.827 5.231 -0.404 RESID 55 (T): C 173.806 173.806 173.814 -0.008 RESID 55 (T): CA 60.881 60.881 60.380 0.501 RESID 55 (T): CB 71.267 71.267 72.007 -0.740 RESID 55 (T): H 8.302 8.302 8.317 -0.015 N HA C CA CB H RESID 3 (Y): -0.224 -0.054 -1.301 1.585 0.713 0.459 RESID 4 (K): 0.498 0.239 -1.375 -0.214 -0.541 0.471 RESID 5 (L): 1.228 -0.381 0.212 -0.182 -2.553 -0.200 RESID 6 (I): 2.340 -0.566 0.336 1.485 -0.981 0.520 RESID 7 (L): -1.853 -0.013 -1.201 -0.612 -1.395 0.323 RESID 8 (N): 4.652 -0.019 -0.233 -1.692 -3.075 0.558 RESID 9 (L): 0.804 -0.153 1.160 -2.432 -1.517 -1.268 RESID 10 (K): 2.209 -0.805 3.117 2.874 -1.935 1.164 RESID 11 (Q): -5.732 -0.190 0.544 0.043 -0.625 0.416 RESID 12 (A): -5.947 0.103 -2.453 -0.416 2.377 -0.975 RESID 13 (K): -0.823 0.398 0.691 -0.085 -0.126 0.307 RESID 14 (E): -1.676 0.236 -1.202 -0.298 1.667 0.157 RESID 15 (E): -1.698 0.011 -0.084 0.185 0.302 0.028 RESID 16 (A): 1.724 0.077 0.314 -0.971 0.523 0.770 RESID 17 (I): -0.036 0.090 0.808 -0.158 -0.197 0.219 RESID 18 (K): -0.330 -0.225 -1.463 0.091 2.439 0.631 RESID 19 (E): 5.148 0.271 0.373 -1.228 -0.769 -0.004 RESID 20 (A): -0.706 0.452 1.927 -1.256 3.233 1.328 RESID 21 (V): -5.080 0.184 0.273 -0.527 -0.423 0.182 RESID 22 (D): -5.313 0.269 -1.908 -0.709 2.781 -1.260 RESID 23 (A): -7.747 -0.924 0.694 -0.586 -1.435 0.451 RESID 24 (G): 2.190 ----- 0.849 -0.051 ----- 0.446 RESID 25 (I): 1.985 -0.118 2.074 0.637 0.514 -0.871 RESID 26 (A): -0.351 -0.325 -1.752 0.507 -0.533 -0.506 RESID 27 (E): 0.038 -0.706 -1.361 1.042 0.726 0.686 RESID 28 (K): -3.766 -0.212 -0.120 0.350 0.328 -0.120 RESID 29 (Y): -0.212 -0.125 -0.514 0.686 -0.005 -0.109 RESID 30 (F): -0.455 0.192 0.451 -2.979 -0.665 -0.236 RESID 31 (K): 2.357 -0.463 0.175 0.561 -0.469 0.084 RESID 32 (L): -3.390 -0.059 1.913 -0.241 -0.912 -0.883 RESID 33 (I): -0.745 -0.318 1.708 2.371 -0.119 -1.551 RESID 34 (A): -2.638 -0.355 -0.352 -0.086 0.091 -0.109 RESID 35 (N): 0.463 -0.208 ----- 0.053 -0.672 0.408 RESID 36 (A): -2.031 -0.064 -0.383 -0.700 -0.140 -0.019 RESID 37 (K): -1.370 -0.094 -1.429 -1.273 0.543 -1.341 RESID 38 (T): 0.957 -0.333 ----- 0.680 -1.899 0.572 RESID 39 (V): 5.117 -0.152 ----- -0.488 0.083 -0.024 RESID 40 (E): 6.787 -0.049 0.434 -1.488 -1.146 0.575 RESID 41 (G): -1.371 ----- -1.272 0.030 ----- -0.158 RESID 42 (V): 2.025 -0.009 1.250 -0.085 1.375 -0.386 RESID 43 (W): -0.512 0.189 0.735 -0.134 -1.125 0.979 RESID 44 (T): -1.931 0.120 1.076 -0.109 0.513 0.044 RESID 45 (Y): -2.027 -0.070 0.102 0.585 -0.409 0.335 RESID 46 (K): 3.330 0.043 0.355 -0.360 -0.011 -0.872 RESID 47 (D): 2.750 -0.173 3.017 1.839 1.295 0.114 RESID 48 (E): 0.560 0.031 0.127 1.292 -0.387 1.500 RESID 49 (I): -3.847 0.228 1.928 1.097 0.724 -1.369 RESID 50 (K): 5.159 0.309 -0.439 -1.490 -0.041 0.509 RESID 51 (T): -2.679 0.419 0.464 1.457 1.174 -0.767 RESID 52 (F): 5.180 0.102 -0.530 -0.244 -0.459 0.892 RESID 53 (T): -1.035 0.150 -0.224 -0.244 -1.398 -0.172 RESID 54 (V): 0.180 -0.511 -0.536 0.247 -2.319 0.053 RESID 55 (T): 1.889 -0.404 -0.008 0.501 -0.740 -0.015 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 54 Average Difference: 0.012 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 52 Average Difference: 0.078 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 51 Average Difference: -0.107 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 54 Average Difference: 0.026 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 52 Average Difference: 0.153 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 54 Average Difference: -0.043 +/- 0.693 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 122.168 2.523 RESID 2 (T): HA 4.339 4.339 4.551 -0.212 RESID 2 (T): C 172.767 172.767 173.939 -1.172 RESID 2 (T): CA 63.395 63.395 63.366 0.029 RESID 2 (T): CB 68.565 68.565 69.017 -0.452 RESID 2 (T): H 8.893 8.893 8.647 0.246 RESID 3 (Y): N 127.529 127.529 127.320 0.209 RESID 3 (Y): HA 5.309 5.309 5.095 0.214 RESID 3 (Y): C 174.699 174.699 175.581 -0.882 RESID 3 (Y): CA 57.699 57.699 56.307 1.392 RESID 3 (Y): CB 42.208 42.208 41.924 0.284 RESID 3 (Y): H 8.919 8.919 9.293 -0.374 RESID 4 (K): N 121.034 121.034 120.393 0.641 RESID 4 (K): HA 5.407 5.407 5.087 0.320 RESID 4 (K): C 173.089 173.089 174.231 -1.142 RESID 4 (K): CA 54.996 54.996 55.276 -0.280 RESID 4 (K): CB 35.870 35.870 36.636 -0.766 RESID 4 (K): H 8.945 8.945 8.400 0.545 RESID 5 (L): N 126.040 126.040 125.050 0.990 RESID 5 (L): HA 5.033 5.033 5.362 -0.329 RESID 5 (L): C 174.919 174.919 174.693 0.226 RESID 5 (L): CA 52.306 52.306 52.418 -0.112 RESID 5 (L): CB 43.698 43.698 46.242 -2.544 RESID 5 (L): H 8.844 8.844 9.024 -0.180 RESID 6 (I): N 126.267 126.267 123.908 2.359 RESID 6 (I): HA 4.351 4.351 4.756 -0.405 RESID 6 (I): C 174.538 174.538 174.069 0.469 RESID 6 (I): CA 60.114 60.114 58.783 1.331 RESID 6 (I): CB 38.760 38.760 39.586 -0.826 RESID 6 (I): H 9.002 9.002 8.453 0.549 RESID 7 (L): N 126.130 126.130 127.768 -1.638 RESID 7 (L): HA 4.427 4.427 4.493 -0.066 RESID 7 (L): C 174.348 174.348 175.710 -1.362 RESID 7 (L): CA 53.515 53.515 54.019 -0.504 RESID 7 (L): CB 41.286 41.286 43.232 -1.946 RESID 7 (L): H 8.803 8.803 8.624 0.179 RESID 8 (N): N 125.459 125.459 120.375 5.084 RESID 8 (N): HA 5.036 5.036 5.091 -0.055 RESID 8 (N): C 174.523 174.523 174.447 0.076 RESID 8 (N): CA 51.478 51.478 53.234 -1.756 RESID 8 (N): CB 37.826 37.826 40.863 -3.037 RESID 8 (N): H 8.927 8.927 8.280 0.647 RESID 9 (L): N 121.439 121.439 119.975 1.464 RESID 9 (L): HA 4.627 4.627 5.014 -0.387 RESID 9 (L): C 177.304 177.304 177.235 0.069 RESID 9 (L): CA 53.238 53.238 54.678 -1.440 RESID 9 (L): CB 41.412 41.412 43.506 -2.094 RESID 9 (L): H 7.561 7.561 8.264 -0.703 RESID 10 (K): N 120.764 120.764 117.951 2.813 RESID 10 (K): HA 3.895 3.895 4.329 -0.434 RESID 10 (K): C 179.513 179.513 175.919 3.594 RESID 10 (K): CA 59.572 59.572 56.753 2.819 RESID 10 (K): CB 31.798 31.798 33.337 -1.540 RESID 10 (K): H 9.118 9.118 8.197 0.921 RESID 11 (Q): N 113.281 113.281 119.335 -6.054 RESID 11 (Q): HA 4.319 4.319 4.523 -0.204 RESID 11 (Q): C 175.431 175.431 174.100 1.331 RESID 11 (Q): CA 55.830 55.830 55.423 0.407 RESID 11 (Q): CB 29.193 29.193 30.593 -1.400 RESID 11 (Q): H 8.502 8.502 8.273 0.229 RESID 12 (A): N 119.764 119.764 123.740 -3.976 RESID 12 (A): HA 4.346 4.346 4.519 -0.173 RESID 12 (A): C 174.319 174.319 175.907 -1.588 RESID 12 (A): CA 52.243 52.243 51.465 0.778 RESID 12 (A): CB 21.442 21.442 19.954 1.488 RESID 12 (A): H 7.012 7.012 7.686 -0.674 RESID 13 (K): N 120.817 120.817 124.302 -3.485 RESID 13 (K): HA 5.265 5.265 5.123 0.142 RESID 13 (K): C 176.367 176.367 175.694 0.673 RESID 13 (K): CA 55.065 55.065 55.333 -0.268 RESID 13 (K): CB 33.613 33.613 33.009 0.604 RESID 13 (K): H 8.243 8.243 8.380 -0.137 RESID 14 (E): N 123.440 123.440 125.523 -2.083 RESID 14 (E): HA 4.749 4.749 4.606 0.143 RESID 14 (E): C 174.011 174.011 175.171 -1.160 RESID 14 (E): CA 54.677 54.677 54.807 -0.130 RESID 14 (E): CB 34.283 34.283 33.173 1.110 RESID 14 (E): H 8.546 8.546 8.352 0.194 RESID 15 (E): N 119.930 119.930 120.115 -0.185 RESID 15 (E): HA 5.497 5.497 5.387 0.110 RESID 15 (E): C 175.460 175.460 175.167 0.293 RESID 15 (E): CA 54.509 54.509 54.298 0.211 RESID 15 (E): CB 34.081 34.081 34.374 -0.293 RESID 15 (E): H 8.597 8.597 8.619 -0.022 RESID 16 (A): N 124.293 124.293 121.717 2.576 RESID 16 (A): HA 4.861 4.861 4.843 0.018 RESID 16 (A): C 174.919 174.919 174.502 0.417 RESID 16 (A): CA 51.036 51.036 52.239 -1.202 RESID 16 (A): CB 22.555 22.555 21.936 0.619 RESID 16 (A): H 8.985 8.985 8.137 0.848 RESID 17 (I): N 116.494 116.494 116.615 -0.121 RESID 17 (I): HA 5.548 5.548 5.372 0.176 RESID 17 (I): C 175.694 175.694 174.760 0.934 RESID 17 (I): CA 59.573 59.573 59.639 -0.065 RESID 17 (I): CB 42.149 42.149 42.212 -0.063 RESID 17 (I): H 8.591 8.591 8.370 0.221 RESID 18 (K): N 123.297 123.297 123.375 -0.078 RESID 18 (K): HA 4.385 4.385 4.617 -0.232 RESID 18 (K): C 173.792 173.792 175.101 -1.309 RESID 18 (K): CA 54.872 54.872 54.501 0.371 RESID 18 (K): CB 37.071 37.071 35.194 1.877 RESID 18 (K): H 9.090 9.090 8.335 0.755 RESID 19 (E): N 129.931 129.931 124.155 5.776 RESID 19 (E): HA 5.048 5.048 4.994 0.054 RESID 19 (E): C 175.972 175.972 175.353 0.619 RESID 19 (E): CA 54.989 54.989 55.690 -0.701 RESID 19 (E): CB 29.279 29.279 30.515 -1.236 RESID 19 (E): H 8.763 8.763 8.776 -0.013 RESID 20 (A): N 127.472 127.472 127.935 -0.463 RESID 20 (A): HA 4.797 4.797 4.661 0.136 RESID 20 (A): C 177.714 177.714 175.986 1.728 RESID 20 (A): CA 50.658 50.658 51.417 -0.759 RESID 20 (A): CB 23.421 23.421 21.223 2.198 RESID 20 (A): H 9.331 9.331 8.061 1.270 RESID 21 (V): N 115.345 115.345 119.141 -3.796 RESID 21 (V): HA 4.157 4.157 4.059 0.098 RESID 21 (V): C 176.075 176.075 175.823 0.252 RESID 21 (V): CA 63.479 63.479 64.201 -0.723 RESID 21 (V): CB 31.962 31.962 32.127 -0.165 RESID 21 (V): H 8.511 8.511 8.485 0.026 RESID 22 (D): N 114.505 114.505 118.589 -4.084 RESID 22 (D): HA 4.838 4.838 4.809 0.029 RESID 22 (D): C 174.889 174.889 175.834 -0.945 RESID 22 (D): CA 52.694 52.694 52.935 -0.242 RESID 22 (D): CB 42.898 42.898 42.430 0.468 RESID 22 (D): H 7.085 7.085 7.830 -0.745 RESID 23 (A): N 121.563 121.563 120.354 1.209 RESID 23 (A): HA 3.046 3.046 4.369 -1.323 RESID 23 (A): C 179.499 179.499 178.969 0.530 RESID 23 (A): CA 54.523 54.523 53.095 1.428 RESID 23 (A): CB 17.516 17.516 19.931 -2.415 RESID 23 (A): H 8.509 8.509 8.124 0.385 RESID 24 (G): N 108.327 108.327 109.173 -0.846 RESID 24 (G): C 177.289 177.289 175.870 1.419 RESID 24 (G): CA 46.771 46.771 47.158 -0.387 RESID 24 (G): H 8.475 8.475 8.738 -0.263 RESID 25 (I): N 123.383 123.383 121.762 1.621 RESID 25 (I): HA 3.593 3.593 3.747 -0.154 RESID 25 (I): C 179.565 179.565 177.786 1.779 RESID 25 (I): CA 63.226 63.226 62.650 0.576 RESID 25 (I): CB 37.214 37.214 36.838 0.376 RESID 25 (I): H 7.679 7.679 7.807 -0.128 RESID 26 (A): N 121.602 121.602 121.871 -0.269 RESID 26 (A): HA 3.211 3.211 3.549 -0.338 RESID 26 (A): C 176.923 176.923 178.718 -1.795 RESID 26 (A): CA 55.334 55.334 54.810 0.524 RESID 26 (A): CB 17.151 17.151 17.656 -0.505 RESID 26 (A): H 6.773 6.773 7.440 -0.667 RESID 27 (E): N 117.669 117.669 117.348 0.321 RESID 27 (E): HA 2.800 2.800 3.578 -0.778 RESID 27 (E): C 177.392 177.392 178.710 -1.318 RESID 27 (E): CA 60.080 60.080 59.022 1.058 RESID 27 (E): CB 29.227 29.227 28.496 0.731 RESID 27 (E): H 8.453 8.453 7.768 0.685 RESID 28 (K): N 116.180 116.180 118.786 -2.606 RESID 28 (K): HA 3.635 3.635 3.863 -0.228 RESID 28 (K): C 179.089 179.089 178.434 0.655 RESID 28 (K): CA 59.669 59.669 58.715 0.954 RESID 28 (K): CB 32.317 32.317 31.910 0.407 RESID 28 (K): H 7.206 7.206 7.320 -0.114 RESID 29 (Y): N 119.446 119.446 118.238 1.208 RESID 29 (Y): HA 4.151 4.151 4.375 -0.224 RESID 29 (Y): C 177.699 177.699 177.836 -0.137 RESID 29 (Y): CA 60.943 60.943 59.874 1.069 RESID 29 (Y): CB 37.999 37.999 38.882 -0.882 RESID 29 (Y): H 6.970 6.970 7.364 -0.394 RESID 30 (F): N 118.833 118.833 119.567 -0.734 RESID 30 (F): HA 4.484 4.484 4.310 0.174 RESID 30 (F): C 178.665 178.665 178.152 0.513 RESID 30 (F): CA 57.095 57.095 60.098 -3.003 RESID 30 (F): CB 37.691 37.691 38.430 -0.739 RESID 30 (F): H 8.697 8.697 8.894 -0.197 RESID 31 (K): N 121.569 121.569 120.579 0.990 RESID 31 (K): HA 4.023 4.023 4.391 -0.367 RESID 31 (K): C 178.943 178.943 179.055 -0.112 RESID 31 (K): CA 59.745 59.745 59.246 0.499 RESID 31 (K): CB 31.669 31.669 31.884 -0.215 RESID 31 (K): H 8.823 8.823 8.600 0.223 RESID 32 (L): N 118.752 118.752 121.928 -3.176 RESID 32 (L): HA 4.059 4.059 4.133 -0.074 RESID 32 (L): C 180.904 180.904 178.914 1.990 RESID 32 (L): CA 57.861 57.861 58.007 -0.146 RESID 32 (L): CB 41.272 41.272 42.095 -0.823 RESID 32 (L): H 7.066 7.066 7.329 -0.263 RESID 33 (I): N 118.948 118.948 119.684 -0.736 RESID 33 (I): HA 3.746 3.746 4.064 -0.318 RESID 33 (I): C 178.767 178.767 177.099 1.668 RESID 33 (I): CA 63.749 63.749 61.479 2.270 RESID 33 (I): CB 37.561 37.561 37.801 -0.240 RESID 33 (I): H 7.246 7.246 8.719 -1.473 RESID 34 (A): N 121.262 121.262 122.579 -1.317 RESID 34 (A): HA 3.853 3.853 4.076 -0.223 RESID 34 (A): C 179.674 179.674 179.569 0.105 RESID 34 (A): CA 55.064 55.064 55.668 -0.604 RESID 34 (A): CB 18.662 18.662 18.442 0.220 RESID 34 (A): H 8.489 8.489 8.630 -0.141 RESID 35 (N): N 116.229 116.229 116.118 0.111 RESID 35 (N): HA 4.564 4.564 4.966 -0.402 RESID 35 (N): CA 55.298 55.298 54.718 0.580 RESID 35 (N): CB 38.224 38.224 38.636 -0.412 RESID 35 (N): H 8.400 8.400 8.047 0.353 RESID 36 (A): N 120.518 120.518 121.904 -1.386 RESID 36 (A): HA 4.215 4.215 4.270 -0.055 RESID 36 (A): C 178.811 178.811 179.165 -0.354 RESID 36 (A): CA 53.755 53.755 53.915 -0.160 RESID 36 (A): CB 19.006 19.006 19.109 -0.103 RESID 36 (A): H 7.513 7.513 7.522 -0.009 RESID 37 (K): N 116.281 116.281 116.938 -0.657 RESID 37 (K): HA 4.329 4.329 4.407 -0.078 RESID 37 (K): C 175.870 175.870 177.052 -1.182 RESID 37 (K): CA 56.065 56.065 57.525 -1.460 RESID 37 (K): CB 33.971 33.971 33.684 0.287 RESID 37 (K): H 7.515 7.515 8.756 -1.241 RESID 38 (T): N 113.670 113.670 108.102 5.568 RESID 38 (T): HA 4.266 4.266 4.458 -0.192 RESID 38 (T): CA 61.281 61.281 60.522 0.759 RESID 38 (T): CB 69.124 69.124 70.651 -1.528 RESID 38 (T): H 7.989 7.989 8.002 -0.013 RESID 39 (V): N 120.752 120.752 118.614 2.138 RESID 39 (V): HA 4.244 4.244 4.216 0.028 RESID 39 (V): CA 62.307 62.307 61.452 0.855 RESID 39 (V): CB 32.795 32.795 33.848 -1.053 RESID 39 (V): H 8.276 8.276 8.058 0.218 RESID 40 (E): N 124.272 124.272 120.769 3.503 RESID 40 (E): HA 4.559 4.559 4.226 0.333 RESID 40 (E): C 175.489 175.489 174.619 0.870 RESID 40 (E): CA 55.265 55.265 57.066 -1.801 RESID 40 (E): CB 30.554 30.554 29.749 0.805 RESID 40 (E): H 8.634 8.634 8.974 -0.340 RESID 41 (G): N 107.742 107.742 106.845 0.897 RESID 41 (G): C 172.197 172.197 173.584 -1.387 RESID 41 (G): CA 45.120 45.120 44.424 0.696 RESID 41 (G): H 8.073 8.073 7.951 0.122 RESID 42 (V): N 120.317 120.317 116.819 3.498 RESID 42 (V): HA 4.362 4.362 4.435 -0.073 RESID 42 (V): C 176.821 176.821 175.628 1.193 RESID 42 (V): CA 62.184 62.184 62.261 -0.077 RESID 42 (V): CB 33.141 33.141 31.542 1.599 RESID 42 (V): H 8.181 8.181 8.718 -0.537 RESID 43 (W): N 131.015 131.015 130.873 0.142 RESID 43 (W): HA 5.254 5.254 4.971 0.283 RESID 43 (W): C 177.172 177.172 176.530 0.642 RESID 43 (W): CA 57.710 57.710 57.825 -0.115 RESID 43 (W): CB 29.747 29.747 30.271 -0.524 RESID 43 (W): H 9.414 9.414 8.619 0.795 RESID 44 (T): N 114.880 114.880 116.574 -1.694 RESID 44 (T): HA 4.780 4.780 4.752 0.028 RESID 44 (T): C 172.782 172.782 171.663 1.119 RESID 44 (T): CA 60.632 60.632 60.858 -0.226 RESID 44 (T): CB 72.470 72.470 71.575 0.895 RESID 44 (T): H 9.290 9.290 9.089 0.201 RESID 45 (Y): N 121.269 121.269 121.723 -0.454 RESID 45 (Y): HA 5.019 5.019 4.764 0.255 RESID 45 (Y): C 173.938 173.938 173.682 0.256 RESID 45 (Y): CA 56.660 56.660 56.171 0.489 RESID 45 (Y): CB 41.092 41.092 41.058 0.034 RESID 45 (Y): H 8.683 8.683 8.325 0.358 RESID 46 (K): N 128.474 128.474 126.095 2.379 RESID 46 (K): HA 4.329 4.329 4.238 0.091 RESID 46 (K): C 175.460 175.460 175.253 0.207 RESID 46 (K): CA 53.937 53.937 54.659 -0.722 RESID 46 (K): CB 33.854 33.854 33.684 0.169 RESID 46 (K): H 7.335 7.335 8.295 -0.960 RESID 47 (D): N 126.611 126.611 123.866 2.745 RESID 47 (D): HA 4.007 4.007 4.238 -0.231 RESID 47 (D): C 179.557 179.557 177.226 2.331 RESID 47 (D): CA 57.247 57.247 55.666 1.581 RESID 47 (D): CB 42.242 42.242 40.998 1.244 RESID 47 (D): H 8.756 8.756 8.694 0.062 RESID 48 (E): N 118.380 118.380 119.267 -0.887 RESID 48 (E): HA 4.068 4.068 4.092 -0.024 RESID 48 (E): C 177.392 177.392 176.945 0.447 RESID 48 (E): CA 59.787 59.787 58.409 1.378 RESID 48 (E): CB 28.749 28.749 29.571 -0.822 RESID 48 (E): H 9.789 9.789 8.507 1.282 RESID 49 (I): N 105.619 105.619 108.361 -2.742 RESID 49 (I): HA 4.582 4.582 4.369 0.213 RESID 49 (I): C 175.943 175.943 174.189 1.754 RESID 49 (I): CA 60.145 60.145 59.580 0.565 RESID 49 (I): CB 38.108 38.108 38.310 -0.202 RESID 49 (I): H 6.363 6.363 7.087 -0.724 RESID 50 (K): N 124.337 124.337 118.742 5.595 RESID 50 (K): HA 4.214 4.214 3.868 0.346 RESID 50 (K): C 174.904 174.904 175.099 -0.195 RESID 50 (K): CA 55.770 55.770 57.359 -1.589 RESID 50 (K): CB 29.234 29.234 29.575 -0.341 RESID 50 (K): H 7.842 7.842 7.271 0.571 RESID 51 (T): N 109.490 109.490 116.085 -6.595 RESID 51 (T): HA 5.672 5.672 5.151 0.521 RESID 51 (T): C 173.909 173.909 173.401 0.508 RESID 51 (T): CA 62.090 62.090 62.099 -0.008 RESID 51 (T): CB 73.029 73.029 71.895 1.134 RESID 51 (T): H 7.018 7.018 7.880 -0.862 RESID 52 (F): N 130.891 130.891 127.881 3.010 RESID 52 (F): HA 5.573 5.573 5.222 0.351 RESID 52 (F): C 174.231 174.231 174.993 -0.762 RESID 52 (F): CA 57.059 57.059 58.189 -1.130 RESID 52 (F): CB 42.100 42.100 42.073 0.027 RESID 52 (F): H 10.230 10.230 9.325 0.905 RESID 53 (T): N 118.169 118.169 119.408 -1.239 RESID 53 (T): HA 5.175 5.175 4.997 0.178 RESID 53 (T): C 172.402 172.402 172.479 -0.077 RESID 53 (T): CA 61.362 61.362 61.394 -0.032 RESID 53 (T): CB 70.678 70.678 72.204 -1.526 RESID 53 (T): H 9.127 9.127 9.237 -0.110 RESID 54 (V): N 124.916 124.916 125.671 -0.755 RESID 54 (V): HA 4.444 4.444 4.826 -0.382 RESID 54 (V): C 173.821 173.821 174.263 -0.442 RESID 54 (V): CA 59.469 59.469 59.129 0.340 RESID 54 (V): CB 32.849 32.849 34.707 -1.858 RESID 54 (V): H 8.492 8.492 8.440 0.052 RESID 55 (T): N 122.431 122.431 124.051 -1.620 RESID 55 (T): HA 4.827 4.827 4.747 0.080 RESID 55 (T): C 173.806 173.806 174.081 -0.275 RESID 55 (T): CA 60.881 60.881 61.205 -0.324 RESID 55 (T): CB 71.267 71.267 70.133 1.134 RESID 55 (T): H 8.302 8.302 8.355 -0.053 N HA C CA CB H RESID 3 (Y): 0.209 0.214 -0.882 1.392 0.284 -0.374 RESID 4 (K): 0.641 0.320 -1.142 -0.280 -0.766 0.545 RESID 5 (L): 0.990 -0.329 0.226 -0.112 -2.544 -0.180 RESID 6 (I): 2.359 -0.405 0.469 1.331 -0.826 0.549 RESID 7 (L): -1.638 -0.066 -1.362 -0.504 -1.946 0.179 RESID 8 (N): 5.084 -0.055 0.076 -1.756 -3.037 0.647 RESID 9 (L): 1.464 -0.387 0.069 -1.440 -2.094 -0.703 RESID 10 (K): 2.813 -0.434 3.594 2.819 -1.540 0.921 RESID 11 (Q): -6.054 -0.204 1.331 0.407 -1.400 0.229 RESID 12 (A): -3.976 -0.173 -1.588 0.778 1.488 -0.674 RESID 13 (K): -3.485 0.142 0.673 -0.268 0.604 -0.137 RESID 14 (E): -2.083 0.143 -1.160 -0.130 1.110 0.194 RESID 15 (E): -0.185 0.110 0.293 0.211 -0.293 -0.022 RESID 16 (A): 2.576 0.018 0.417 -1.202 0.619 0.848 RESID 17 (I): -0.121 0.176 0.934 -0.065 -0.063 0.221 RESID 18 (K): -0.078 -0.232 -1.309 0.371 1.877 0.755 RESID 19 (E): 5.776 0.054 0.619 -0.701 -1.236 -0.013 RESID 20 (A): -0.463 0.136 1.728 -0.759 2.198 1.270 RESID 21 (V): -3.796 0.098 0.252 -0.723 -0.165 0.026 RESID 22 (D): -4.084 0.029 -0.945 -0.242 0.468 -0.745 RESID 23 (A): 1.209 -1.323 0.530 1.428 -2.415 0.385 RESID 24 (G): -0.846 ----- 1.419 -0.387 ----- -0.263 RESID 25 (I): 1.621 -0.154 1.779 0.576 0.376 -0.128 RESID 26 (A): -0.269 -0.338 -1.795 0.524 -0.505 -0.667 RESID 27 (E): 0.321 -0.778 -1.318 1.058 0.731 0.685 RESID 28 (K): -2.606 -0.228 0.655 0.954 0.407 -0.114 RESID 29 (Y): 1.208 -0.224 -0.137 1.069 -0.882 -0.394 RESID 30 (F): -0.734 0.174 0.513 -3.003 -0.739 -0.197 RESID 31 (K): 0.990 -0.367 -0.112 0.499 -0.215 0.223 RESID 32 (L): -3.176 -0.074 1.990 -0.146 -0.823 -0.263 RESID 33 (I): -0.736 -0.318 1.668 2.270 -0.240 -1.473 RESID 34 (A): -1.317 -0.223 0.105 -0.604 0.220 -0.141 RESID 35 (N): 0.111 -0.402 ----- 0.580 -0.412 0.353 RESID 36 (A): -1.386 -0.055 -0.354 -0.160 -0.103 -0.009 RESID 37 (K): -0.657 -0.078 -1.182 -1.460 0.287 -1.241 RESID 38 (T): 5.568 -0.192 ----- 0.759 -1.528 -0.013 RESID 39 (V): 2.138 0.028 ----- 0.855 -1.053 0.218 RESID 40 (E): 3.503 0.333 0.870 -1.801 0.805 -0.340 RESID 41 (G): 0.897 ----- -1.387 0.696 ----- 0.122 RESID 42 (V): 3.498 -0.073 1.193 -0.077 1.599 -0.537 RESID 43 (W): 0.142 0.283 0.642 -0.115 -0.524 0.795 RESID 44 (T): -1.694 0.028 1.119 -0.226 0.895 0.201 RESID 45 (Y): -0.454 0.255 0.256 0.489 0.034 0.358 RESID 46 (K): 2.379 0.091 0.207 -0.722 0.169 -0.960 RESID 47 (D): 2.745 -0.231 2.331 1.581 1.244 0.062 RESID 48 (E): -0.887 -0.024 0.447 1.378 -0.822 1.282 RESID 49 (I): -2.742 0.213 1.754 0.565 -0.202 -0.724 RESID 50 (K): 5.595 0.346 -0.195 -1.589 -0.341 0.571 RESID 51 (T): -6.595 0.521 0.508 -0.008 1.134 -0.862 RESID 52 (F): 3.010 0.351 -0.762 -1.130 0.027 0.905 RESID 53 (T): -1.239 0.178 -0.077 -0.032 -1.526 -0.110 RESID 54 (V): -0.755 -0.382 -0.442 0.340 -1.858 0.052 RESID 55 (T): -1.620 0.080 -0.275 -0.324 1.134 -0.053 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 54 Average Difference: -0.105 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 52 Average Difference: 0.070 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 51 Average Difference: -0.217 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 54 Average Difference: -0.055 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 52 Average Difference: 0.247 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 54 Average Difference: -0.028 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 119.716 4.975 RESID 2 (T): HA 4.339 4.339 4.590 -0.251 RESID 2 (T): C 172.767 172.767 173.609 -0.842 RESID 2 (T): CA 63.395 63.395 62.888 0.507 RESID 2 (T): CB 68.565 68.565 68.999 -0.434 RESID 2 (T): H 8.893 8.893 8.118 0.775 RESID 3 (Y): N 127.529 127.529 126.336 1.193 RESID 3 (Y): HA 5.309 5.309 5.431 -0.122 RESID 3 (Y): C 174.699 174.699 175.922 -1.223 RESID 3 (Y): CA 57.699 57.699 55.948 1.751 RESID 3 (Y): CB 42.208 42.208 42.358 -0.150 RESID 3 (Y): H 8.919 8.919 8.466 0.453 RESID 4 (K): N 121.034 121.034 120.181 0.853 RESID 4 (K): HA 5.407 5.407 5.218 0.189 RESID 4 (K): C 173.089 173.089 174.487 -1.398 RESID 4 (K): CA 54.996 54.996 55.260 -0.264 RESID 4 (K): CB 35.870 35.870 36.329 -0.459 RESID 4 (K): H 8.945 8.945 8.498 0.447 RESID 5 (L): N 126.040 126.040 124.132 1.908 RESID 5 (L): HA 5.033 5.033 5.333 -0.300 RESID 5 (L): C 174.919 174.919 174.777 0.142 RESID 5 (L): CA 52.306 52.306 52.529 -0.223 RESID 5 (L): CB 43.698 43.698 46.067 -2.369 RESID 5 (L): H 8.844 8.844 9.058 -0.214 RESID 6 (I): N 126.267 126.267 124.540 1.727 RESID 6 (I): HA 4.351 4.351 4.945 -0.594 RESID 6 (I): C 174.538 174.538 174.309 0.229 RESID 6 (I): CA 60.114 60.114 59.784 0.330 RESID 6 (I): CB 38.760 38.760 40.585 -1.825 RESID 6 (I): H 9.002 9.002 8.745 0.257 RESID 7 (L): N 126.130 126.130 128.303 -2.173 RESID 7 (L): HA 4.427 4.427 4.454 -0.027 RESID 7 (L): C 174.348 174.348 175.317 -0.969 RESID 7 (L): CA 53.515 53.515 54.300 -0.785 RESID 7 (L): CB 41.286 41.286 42.782 -1.496 RESID 7 (L): H 8.803 8.803 8.376 0.427 RESID 8 (N): N 125.459 125.459 121.767 3.692 RESID 8 (N): HA 5.036 5.036 5.071 -0.035 RESID 8 (N): C 174.523 174.523 173.907 0.616 RESID 8 (N): CA 51.478 51.478 52.710 -1.232 RESID 8 (N): CB 37.826 37.826 39.964 -2.138 RESID 8 (N): H 8.927 8.927 8.059 0.868 RESID 9 (L): N 121.439 121.439 120.258 1.181 RESID 9 (L): HA 4.627 4.627 4.975 -0.348 RESID 9 (L): C 177.304 177.304 176.009 1.295 RESID 9 (L): CA 53.238 53.238 52.501 0.737 RESID 9 (L): CB 41.412 41.412 44.459 -3.047 RESID 9 (L): H 7.561 7.561 7.410 0.151 RESID 10 (K): N 120.764 120.764 120.266 0.498 RESID 10 (K): HA 3.895 3.895 4.234 -0.339 RESID 10 (K): C 179.513 179.513 175.759 3.754 RESID 10 (K): CA 59.572 59.572 57.724 1.848 RESID 10 (K): CB 31.798 31.798 30.887 0.911 RESID 10 (K): H 9.118 9.118 8.700 0.418 RESID 11 (Q): N 113.281 113.281 118.640 -5.359 RESID 11 (Q): HA 4.319 4.319 4.292 0.027 RESID 11 (Q): C 175.431 175.431 174.442 0.989 RESID 11 (Q): CA 55.830 55.830 56.208 -0.378 RESID 11 (Q): CB 29.193 29.193 30.519 -1.326 RESID 11 (Q): H 8.502 8.502 8.498 0.004 RESID 12 (A): N 119.764 119.764 120.428 -0.664 RESID 12 (A): HA 4.346 4.346 4.572 -0.226 RESID 12 (A): C 174.319 174.319 174.800 -0.481 RESID 12 (A): CA 52.243 52.243 51.892 0.351 RESID 12 (A): CB 21.442 21.442 20.599 0.843 RESID 12 (A): H 7.012 7.012 7.975 -0.963 RESID 13 (K): N 120.817 120.817 119.131 1.686 RESID 13 (K): HA 5.265 5.265 5.448 -0.183 RESID 13 (K): C 176.367 176.367 175.587 0.780 RESID 13 (K): CA 55.065 55.065 54.642 0.423 RESID 13 (K): CB 33.613 33.613 34.159 -0.546 RESID 13 (K): H 8.243 8.243 8.154 0.089 RESID 14 (E): N 123.440 123.440 121.888 1.552 RESID 14 (E): HA 4.749 4.749 4.671 0.078 RESID 14 (E): C 174.011 174.011 174.628 -0.617 RESID 14 (E): CA 54.677 54.677 54.832 -0.155 RESID 14 (E): CB 34.283 34.283 33.806 0.477 RESID 14 (E): H 8.546 8.546 8.285 0.261 RESID 15 (E): N 119.930 119.930 120.821 -0.891 RESID 15 (E): HA 5.497 5.497 5.477 0.020 RESID 15 (E): C 175.460 175.460 175.307 0.153 RESID 15 (E): CA 54.509 54.509 54.370 0.139 RESID 15 (E): CB 34.081 34.081 33.290 0.791 RESID 15 (E): H 8.597 8.597 8.527 0.070 RESID 16 (A): N 124.293 124.293 122.958 1.335 RESID 16 (A): HA 4.861 4.861 4.818 0.043 RESID 16 (A): C 174.919 174.919 174.562 0.357 RESID 16 (A): CA 51.036 51.036 52.004 -0.968 RESID 16 (A): CB 22.555 22.555 21.794 0.761 RESID 16 (A): H 8.985 8.985 8.156 0.829 RESID 17 (I): N 116.494 116.494 116.569 -0.075 RESID 17 (I): HA 5.548 5.548 5.421 0.127 RESID 17 (I): C 175.694 175.694 174.892 0.802 RESID 17 (I): CA 59.573 59.573 59.765 -0.192 RESID 17 (I): CB 42.149 42.149 42.382 -0.233 RESID 17 (I): H 8.591 8.591 8.365 0.226 RESID 18 (K): N 123.297 123.297 123.096 0.201 RESID 18 (K): HA 4.385 4.385 4.565 -0.180 RESID 18 (K): C 173.792 173.792 175.320 -1.528 RESID 18 (K): CA 54.872 54.872 54.522 0.350 RESID 18 (K): CB 37.071 37.071 34.380 2.691 RESID 18 (K): H 9.090 9.090 8.420 0.670 RESID 19 (E): N 129.931 129.931 125.972 3.959 RESID 19 (E): HA 5.048 5.048 4.982 0.066 RESID 19 (E): C 175.972 175.972 175.545 0.427 RESID 19 (E): CA 54.989 54.989 56.117 -1.128 RESID 19 (E): CB 29.279 29.279 29.775 -0.496 RESID 19 (E): H 8.763 8.763 8.775 -0.012 RESID 20 (A): N 127.472 127.472 128.939 -1.467 RESID 20 (A): HA 4.797 4.797 4.542 0.255 RESID 20 (A): C 177.714 177.714 175.994 1.720 RESID 20 (A): CA 50.658 50.658 51.550 -0.892 RESID 20 (A): CB 23.421 23.421 21.538 1.883 RESID 20 (A): H 9.331 9.331 8.787 0.544 RESID 21 (V): N 115.345 115.345 119.285 -3.940 RESID 21 (V): HA 4.157 4.157 4.027 0.130 RESID 21 (V): C 176.075 176.075 175.124 0.951 RESID 21 (V): CA 63.479 63.479 63.786 -0.307 RESID 21 (V): CB 31.962 31.962 31.460 0.502 RESID 21 (V): H 8.511 8.511 8.564 -0.053 RESID 22 (D): N 114.505 114.505 119.989 -5.484 RESID 22 (D): HA 4.838 4.838 4.691 0.147 RESID 22 (D): C 174.889 174.889 175.476 -0.587 RESID 22 (D): CA 52.694 52.694 53.196 -0.502 RESID 22 (D): CB 42.898 42.898 42.157 0.741 RESID 22 (D): H 7.085 7.085 7.778 -0.693 RESID 23 (A): N 121.563 121.563 120.188 1.375 RESID 23 (A): HA 3.046 3.046 4.303 -1.257 RESID 23 (A): C 179.499 179.499 178.835 0.664 RESID 23 (A): CA 54.523 54.523 53.111 1.412 RESID 23 (A): CB 17.516 17.516 20.066 -2.550 RESID 23 (A): H 8.509 8.509 8.080 0.429 RESID 24 (G): N 108.327 108.327 109.282 -0.955 RESID 24 (G): C 177.289 177.289 175.887 1.402 RESID 24 (G): CA 46.771 46.771 47.170 -0.399 RESID 24 (G): H 8.475 8.475 8.754 -0.279 RESID 25 (I): N 123.383 123.383 121.782 1.601 RESID 25 (I): HA 3.593 3.593 3.743 -0.150 RESID 25 (I): C 179.565 179.565 177.779 1.786 RESID 25 (I): CA 63.226 63.226 62.577 0.649 RESID 25 (I): CB 37.214 37.214 36.837 0.377 RESID 25 (I): H 7.679 7.679 7.797 -0.118 RESID 26 (A): N 121.602 121.602 121.900 -0.298 RESID 26 (A): HA 3.211 3.211 3.550 -0.339 RESID 26 (A): C 176.923 176.923 178.700 -1.777 RESID 26 (A): CA 55.334 55.334 54.822 0.512 RESID 26 (A): CB 17.151 17.151 17.680 -0.529 RESID 26 (A): H 6.773 6.773 7.494 -0.721 RESID 27 (E): N 117.669 117.669 117.440 0.229 RESID 27 (E): HA 2.800 2.800 3.542 -0.742 RESID 27 (E): C 177.392 177.392 178.703 -1.311 RESID 27 (E): CA 60.080 60.080 59.030 1.050 RESID 27 (E): CB 29.227 29.227 28.454 0.773 RESID 27 (E): H 8.453 8.453 7.748 0.705 RESID 28 (K): N 116.180 116.180 118.945 -2.765 RESID 28 (K): HA 3.635 3.635 3.857 -0.222 RESID 28 (K): C 179.089 179.089 178.811 0.278 RESID 28 (K): CA 59.669 59.669 58.774 0.895 RESID 28 (K): CB 32.317 32.317 31.898 0.419 RESID 28 (K): H 7.206 7.206 7.333 -0.127 RESID 29 (Y): N 119.446 119.446 118.954 0.492 RESID 29 (Y): HA 4.151 4.151 4.329 -0.178 RESID 29 (Y): C 177.699 177.699 177.956 -0.257 RESID 29 (Y): CA 60.943 60.943 60.040 0.903 RESID 29 (Y): CB 37.999 37.999 38.637 -0.638 RESID 29 (Y): H 6.970 6.970 7.421 -0.451 RESID 30 (F): N 118.833 118.833 119.374 -0.541 RESID 30 (F): HA 4.484 4.484 4.312 0.172 RESID 30 (F): C 178.665 178.665 178.066 0.599 RESID 30 (F): CA 57.095 57.095 59.875 -2.780 RESID 30 (F): CB 37.691 37.691 38.465 -0.774 RESID 30 (F): H 8.697 8.697 8.826 -0.129 RESID 31 (K): N 121.569 121.569 119.817 1.752 RESID 31 (K): HA 4.023 4.023 4.445 -0.422 RESID 31 (K): C 178.943 178.943 178.862 0.081 RESID 31 (K): CA 59.745 59.745 59.117 0.628 RESID 31 (K): CB 31.669 31.669 31.709 -0.040 RESID 31 (K): H 8.823 8.823 8.639 0.184 RESID 32 (L): N 118.752 118.752 122.132 -3.380 RESID 32 (L): HA 4.059 4.059 4.079 -0.020 RESID 32 (L): C 180.904 180.904 179.213 1.691 RESID 32 (L): CA 57.861 57.861 58.164 -0.303 RESID 32 (L): CB 41.272 41.272 41.829 -0.557 RESID 32 (L): H 7.066 7.066 7.496 -0.430 RESID 33 (I): N 118.948 118.948 119.451 -0.503 RESID 33 (I): HA 3.746 3.746 3.958 -0.212 RESID 33 (I): C 178.767 178.767 177.365 1.402 RESID 33 (I): CA 63.749 63.749 61.894 1.855 RESID 33 (I): CB 37.561 37.561 37.551 0.010 RESID 33 (I): H 7.246 7.246 8.021 -0.775 RESID 34 (A): N 121.262 121.262 123.211 -1.949 RESID 34 (A): HA 3.853 3.853 4.038 -0.185 RESID 34 (A): C 179.674 179.674 179.646 0.028 RESID 34 (A): CA 55.064 55.064 55.782 -0.718 RESID 34 (A): CB 18.662 18.662 18.238 0.423 RESID 34 (A): H 8.489 8.489 8.654 -0.165 RESID 35 (N): N 116.229 116.229 116.164 0.065 RESID 35 (N): HA 4.564 4.564 4.624 -0.060 RESID 35 (N): CA 55.298 55.298 55.483 -0.185 RESID 35 (N): CB 38.224 38.224 38.262 -0.038 RESID 35 (N): H 8.400 8.400 8.410 -0.010 RESID 36 (A): N 120.518 120.518 121.865 -1.347 RESID 36 (A): HA 4.215 4.215 4.247 -0.032 RESID 36 (A): C 178.811 178.811 178.827 -0.016 RESID 36 (A): CA 53.755 53.755 54.126 -0.370 RESID 36 (A): CB 19.006 19.006 18.980 0.026 RESID 36 (A): H 7.513 7.513 7.511 0.002 RESID 37 (K): N 116.281 116.281 118.251 -1.970 RESID 37 (K): HA 4.329 4.329 4.309 0.020 RESID 37 (K): C 175.870 175.870 177.967 -2.097 RESID 37 (K): CA 56.065 56.065 57.872 -1.807 RESID 37 (K): CB 33.971 33.971 33.352 0.619 RESID 37 (K): H 7.515 7.515 8.574 -1.059 RESID 38 (T): N 113.670 113.670 109.034 4.636 RESID 38 (T): HA 4.266 4.266 4.678 -0.412 RESID 38 (T): CA 61.281 61.281 60.041 1.240 RESID 38 (T): CB 69.124 69.124 71.321 -2.197 RESID 38 (T): H 7.989 7.989 8.086 -0.097 RESID 39 (V): N 120.752 120.752 111.240 9.512 RESID 39 (V): HA 4.244 4.244 4.574 -0.330 RESID 39 (V): CA 62.307 62.307 61.893 0.414 RESID 39 (V): CB 32.795 32.795 32.599 0.196 RESID 39 (V): H 8.276 8.276 8.485 -0.209 RESID 40 (E): N 124.272 124.272 119.542 4.730 RESID 40 (E): HA 4.559 4.559 4.494 0.065 RESID 40 (E): C 175.489 175.489 174.692 0.797 RESID 40 (E): CA 55.265 55.265 56.429 -1.164 RESID 40 (E): CB 30.554 30.554 32.361 -1.807 RESID 40 (E): H 8.634 8.634 7.596 1.038 RESID 41 (G): N 107.742 107.742 107.242 0.500 RESID 41 (G): C 172.197 172.197 173.069 -0.872 RESID 41 (G): CA 45.120 45.120 44.981 0.139 RESID 41 (G): H 8.073 8.073 8.174 -0.101 RESID 42 (V): N 120.317 120.317 117.107 3.210 RESID 42 (V): HA 4.362 4.362 4.503 -0.141 RESID 42 (V): C 176.821 176.821 175.184 1.637 RESID 42 (V): CA 62.184 62.184 60.098 2.086 RESID 42 (V): CB 33.141 33.141 31.524 1.617 RESID 42 (V): H 8.181 8.181 8.736 -0.555 RESID 43 (W): N 131.015 131.015 130.255 0.760 RESID 43 (W): HA 5.254 5.254 5.033 0.221 RESID 43 (W): C 177.172 177.172 176.414 0.758 RESID 43 (W): CA 57.710 57.710 57.289 0.421 RESID 43 (W): CB 29.747 29.747 31.156 -1.409 RESID 43 (W): H 9.414 9.414 8.735 0.679 RESID 44 (T): N 114.880 114.880 115.676 -0.796 RESID 44 (T): HA 4.780 4.780 4.748 0.032 RESID 44 (T): C 172.782 172.782 171.631 1.151 RESID 44 (T): CA 60.632 60.632 60.913 -0.281 RESID 44 (T): CB 72.470 72.470 71.539 0.931 RESID 44 (T): H 9.290 9.290 9.199 0.091 RESID 45 (Y): N 121.269 121.269 122.535 -1.266 RESID 45 (Y): HA 5.019 5.019 4.909 0.110 RESID 45 (Y): C 173.938 173.938 173.673 0.265 RESID 45 (Y): CA 56.660 56.660 56.161 0.499 RESID 45 (Y): CB 41.092 41.092 41.288 -0.196 RESID 45 (Y): H 8.683 8.683 8.348 0.335 RESID 46 (K): N 128.474 128.474 125.384 3.090 RESID 46 (K): HA 4.329 4.329 4.262 0.067 RESID 46 (K): C 175.460 175.460 175.011 0.449 RESID 46 (K): CA 53.937 53.937 54.530 -0.593 RESID 46 (K): CB 33.854 33.854 33.902 -0.048 RESID 46 (K): H 7.335 7.335 8.378 -1.043 RESID 47 (D): N 126.611 126.611 124.295 2.316 RESID 47 (D): HA 4.007 4.007 4.252 -0.245 RESID 47 (D): C 179.557 179.557 177.984 1.573 RESID 47 (D): CA 57.247 57.247 55.844 1.403 RESID 47 (D): CB 42.242 42.242 41.063 1.179 RESID 47 (D): H 8.756 8.756 8.695 0.061 RESID 48 (E): N 118.380 118.380 119.623 -1.243 RESID 48 (E): HA 4.068 4.068 4.069 -0.001 RESID 48 (E): C 177.392 177.392 176.025 1.367 RESID 48 (E): CA 59.787 59.787 58.660 1.127 RESID 48 (E): CB 28.749 28.749 29.465 -0.716 RESID 48 (E): H 9.789 9.789 8.620 1.169 RESID 49 (I): N 105.619 105.619 108.394 -2.775 RESID 49 (I): HA 4.582 4.582 4.252 0.330 RESID 49 (I): C 175.943 175.943 174.496 1.447 RESID 49 (I): CA 60.145 60.145 59.179 0.966 RESID 49 (I): CB 38.108 38.108 37.055 1.053 RESID 49 (I): H 6.363 6.363 7.609 -1.246 RESID 50 (K): N 124.337 124.337 119.999 4.338 RESID 50 (K): HA 4.214 4.214 3.897 0.317 RESID 50 (K): C 174.904 174.904 175.119 -0.215 RESID 50 (K): CA 55.770 55.770 57.268 -1.498 RESID 50 (K): CB 29.234 29.234 29.326 -0.092 RESID 50 (K): H 7.842 7.842 7.382 0.460 RESID 51 (T): N 109.490 109.490 115.040 -5.550 RESID 51 (T): HA 5.672 5.672 5.214 0.458 RESID 51 (T): C 173.909 173.909 173.282 0.627 RESID 51 (T): CA 62.090 62.090 62.106 -0.016 RESID 51 (T): CB 73.029 73.029 72.355 0.674 RESID 51 (T): H 7.018 7.018 7.882 -0.864 RESID 52 (F): N 130.891 130.891 126.874 4.017 RESID 52 (F): HA 5.573 5.573 5.308 0.265 RESID 52 (F): C 174.231 174.231 174.740 -0.509 RESID 52 (F): CA 57.059 57.059 57.881 -0.822 RESID 52 (F): CB 42.100 42.100 42.494 -0.394 RESID 52 (F): H 10.230 10.230 9.456 0.774 RESID 53 (T): N 118.169 118.169 119.061 -0.892 RESID 53 (T): HA 5.175 5.175 5.124 0.051 RESID 53 (T): C 172.402 172.402 172.664 -0.262 RESID 53 (T): CA 61.362 61.362 61.317 0.045 RESID 53 (T): CB 70.678 70.678 71.887 -1.209 RESID 53 (T): H 9.127 9.127 9.314 -0.187 RESID 54 (V): N 124.916 124.916 124.689 0.227 RESID 54 (V): HA 4.444 4.444 5.044 -0.600 RESID 54 (V): C 173.821 173.821 174.437 -0.616 RESID 54 (V): CA 59.469 59.469 58.909 0.560 RESID 54 (V): CB 32.849 32.849 35.494 -2.645 RESID 54 (V): H 8.492 8.492 8.462 0.030 RESID 55 (T): N 122.431 122.431 121.431 1.000 RESID 55 (T): HA 4.827 4.827 5.056 -0.229 RESID 55 (T): C 173.806 173.806 172.970 0.836 RESID 55 (T): CA 60.881 60.881 60.785 0.096 RESID 55 (T): CB 71.267 71.267 71.741 -0.474 RESID 55 (T): H 8.302 8.302 8.783 -0.481 N HA C CA CB H RESID 3 (Y): 1.193 -0.122 -1.223 1.751 -0.150 0.453 RESID 4 (K): 0.853 0.189 -1.398 -0.264 -0.459 0.447 RESID 5 (L): 1.908 -0.300 0.142 -0.223 -2.369 -0.214 RESID 6 (I): 1.727 -0.594 0.229 0.330 -1.825 0.257 RESID 7 (L): -2.173 -0.027 -0.969 -0.785 -1.496 0.427 RESID 8 (N): 3.692 -0.035 0.616 -1.232 -2.138 0.868 RESID 9 (L): 1.181 -0.348 1.295 0.737 -3.047 0.151 RESID 10 (K): 0.498 -0.339 3.754 1.848 0.911 0.418 RESID 11 (Q): -5.359 0.027 0.989 -0.378 -1.326 0.004 RESID 12 (A): -0.664 -0.226 -0.481 0.351 0.843 -0.963 RESID 13 (K): 1.686 -0.183 0.780 0.423 -0.546 0.089 RESID 14 (E): 1.552 0.078 -0.617 -0.155 0.477 0.261 RESID 15 (E): -0.891 0.020 0.153 0.139 0.791 0.070 RESID 16 (A): 1.335 0.043 0.357 -0.968 0.761 0.829 RESID 17 (I): -0.075 0.127 0.802 -0.192 -0.233 0.226 RESID 18 (K): 0.201 -0.180 -1.528 0.350 2.691 0.670 RESID 19 (E): 3.959 0.066 0.427 -1.128 -0.496 -0.012 RESID 20 (A): -1.467 0.255 1.720 -0.892 1.883 0.544 RESID 21 (V): -3.940 0.130 0.951 -0.307 0.502 -0.053 RESID 22 (D): -5.484 0.147 -0.587 -0.502 0.741 -0.693 RESID 23 (A): 1.375 -1.257 0.664 1.412 -2.550 0.429 RESID 24 (G): -0.955 ----- 1.402 -0.399 ----- -0.279 RESID 25 (I): 1.601 -0.150 1.786 0.649 0.377 -0.118 RESID 26 (A): -0.298 -0.339 -1.777 0.512 -0.529 -0.721 RESID 27 (E): 0.229 -0.742 -1.311 1.050 0.773 0.705 RESID 28 (K): -2.765 -0.222 0.278 0.895 0.419 -0.127 RESID 29 (Y): 0.492 -0.178 -0.257 0.903 -0.638 -0.451 RESID 30 (F): -0.541 0.172 0.599 -2.780 -0.774 -0.129 RESID 31 (K): 1.752 -0.422 0.081 0.628 -0.040 0.184 RESID 32 (L): -3.380 -0.020 1.691 -0.303 -0.557 -0.430 RESID 33 (I): -0.503 -0.212 1.402 1.855 0.010 -0.775 RESID 34 (A): -1.949 -0.185 0.028 -0.718 0.423 -0.165 RESID 35 (N): 0.065 -0.060 ----- -0.185 -0.038 -0.010 RESID 36 (A): -1.347 -0.032 -0.016 -0.370 0.026 0.002 RESID 37 (K): -1.970 0.020 -2.097 -1.807 0.619 -1.059 RESID 38 (T): 4.636 -0.412 ----- 1.240 -2.197 -0.097 RESID 39 (V): 9.512 -0.330 ----- 0.414 0.196 -0.209 RESID 40 (E): 4.730 0.065 0.797 -1.164 -1.807 1.038 RESID 41 (G): 0.500 ----- -0.872 0.139 ----- -0.101 RESID 42 (V): 3.210 -0.141 1.637 2.086 1.617 -0.555 RESID 43 (W): 0.760 0.221 0.758 0.421 -1.409 0.679 RESID 44 (T): -0.796 0.032 1.151 -0.281 0.931 0.091 RESID 45 (Y): -1.266 0.110 0.265 0.499 -0.196 0.335 RESID 46 (K): 3.090 0.067 0.449 -0.593 -0.048 -1.043 RESID 47 (D): 2.316 -0.245 1.573 1.403 1.179 0.061 RESID 48 (E): -1.243 -0.001 1.367 1.127 -0.716 1.169 RESID 49 (I): -2.775 0.330 1.447 0.966 1.053 -1.246 RESID 50 (K): 4.338 0.317 -0.215 -1.498 -0.092 0.460 RESID 51 (T): -5.550 0.458 0.627 -0.016 0.674 -0.864 RESID 52 (F): 4.017 0.265 -0.509 -0.822 -0.394 0.774 RESID 53 (T): -0.892 0.051 -0.262 0.045 -1.209 -0.187 RESID 54 (V): 0.227 -0.600 -0.616 0.560 -2.645 0.030 RESID 55 (T): 1.000 -0.229 0.836 0.096 -0.474 -0.481 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 54 Average Difference: -0.413 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 52 Average Difference: 0.100 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 51 Average Difference: -0.303 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 54 Average Difference: -0.100 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 52 Average Difference: 0.249 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 54 Average Difference: -0.027 +/- 0.559 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 120.503 4.188 RESID 2 (T): HA 4.339 4.339 4.543 -0.204 RESID 2 (T): C 172.767 172.767 174.026 -1.259 RESID 2 (T): CA 63.395 63.395 62.886 0.509 RESID 2 (T): CB 68.565 68.565 68.894 -0.328 RESID 2 (T): H 8.893 8.893 8.623 0.270 RESID 3 (Y): N 127.529 127.529 127.473 0.056 RESID 3 (Y): HA 5.309 5.309 5.242 0.067 RESID 3 (Y): C 174.699 174.699 175.816 -1.117 RESID 3 (Y): CA 57.699 57.699 55.983 1.716 RESID 3 (Y): CB 42.208 42.208 42.002 0.206 RESID 3 (Y): H 8.919 8.919 8.830 0.089 RESID 4 (K): N 121.034 121.034 120.836 0.198 RESID 4 (K): HA 5.407 5.407 5.157 0.250 RESID 4 (K): C 173.089 173.089 174.395 -1.306 RESID 4 (K): CA 54.996 54.996 55.211 -0.215 RESID 4 (K): CB 35.870 35.870 36.447 -0.577 RESID 4 (K): H 8.945 8.945 8.444 0.501 RESID 5 (L): N 126.040 126.040 124.724 1.316 RESID 5 (L): HA 5.033 5.033 5.343 -0.310 RESID 5 (L): C 174.919 174.919 174.699 0.220 RESID 5 (L): CA 52.306 52.306 52.400 -0.094 RESID 5 (L): CB 43.698 43.698 46.152 -2.454 RESID 5 (L): H 8.844 8.844 9.040 -0.197 RESID 6 (I): N 126.267 126.267 123.900 2.367 RESID 6 (I): HA 4.351 4.351 4.777 -0.426 RESID 6 (I): C 174.538 174.538 174.144 0.394 RESID 6 (I): CA 60.114 60.114 58.664 1.450 RESID 6 (I): CB 38.760 38.760 39.670 -0.910 RESID 6 (I): H 9.002 9.002 8.184 0.818 RESID 7 (L): N 126.130 126.130 127.926 -1.796 RESID 7 (L): HA 4.427 4.427 4.451 -0.024 RESID 7 (L): C 174.348 174.348 175.745 -1.397 RESID 7 (L): CA 53.515 53.515 54.186 -0.671 RESID 7 (L): CB 41.286 41.286 42.848 -1.562 RESID 7 (L): H 8.803 8.803 8.494 0.309 RESID 8 (N): N 125.459 125.459 120.818 4.641 RESID 8 (N): HA 5.036 5.036 5.127 -0.091 RESID 8 (N): C 174.523 174.523 174.375 0.148 RESID 8 (N): CA 51.478 51.478 53.009 -1.531 RESID 8 (N): CB 37.826 37.826 40.911 -3.085 RESID 8 (N): H 8.927 8.927 8.404 0.523 RESID 9 (L): N 121.439 121.439 119.639 1.800 RESID 9 (L): HA 4.627 4.627 5.025 -0.398 RESID 9 (L): C 177.304 177.304 176.872 0.432 RESID 9 (L): CA 53.238 53.238 53.882 -0.644 RESID 9 (L): CB 41.412 41.412 42.154 -0.742 RESID 9 (L): H 7.561 7.561 8.017 -0.456 RESID 10 (K): N 120.764 120.764 118.119 2.645 RESID 10 (K): HA 3.895 3.895 3.991 -0.096 RESID 10 (K): C 179.513 179.513 175.367 4.146 RESID 10 (K): CA 59.572 59.572 57.502 2.070 RESID 10 (K): CB 31.798 31.798 31.253 0.544 RESID 10 (K): H 9.118 9.118 8.289 0.829 RESID 11 (Q): N 113.281 113.281 115.960 -2.679 RESID 11 (Q): HA 4.319 4.319 4.540 -0.221 RESID 11 (Q): C 175.431 175.431 174.505 0.926 RESID 11 (Q): CA 55.830 55.830 56.369 -0.539 RESID 11 (Q): CB 29.193 29.193 30.061 -0.868 RESID 11 (Q): H 8.502 8.502 8.221 0.281 RESID 12 (A): N 119.764 119.764 123.224 -3.460 RESID 12 (A): HA 4.346 4.346 4.731 -0.385 RESID 12 (A): C 174.319 174.319 175.274 -0.955 RESID 12 (A): CA 52.243 52.243 51.515 0.728 RESID 12 (A): CB 21.442 21.442 20.571 0.871 RESID 12 (A): H 7.012 7.012 7.834 -0.822 RESID 13 (K): N 120.817 120.817 118.770 2.047 RESID 13 (K): HA 5.265 5.265 5.235 0.030 RESID 13 (K): C 176.367 176.367 175.548 0.819 RESID 13 (K): CA 55.065 55.065 54.878 0.187 RESID 13 (K): CB 33.613 33.613 34.206 -0.593 RESID 13 (K): H 8.243 8.243 8.219 0.024 RESID 14 (E): N 123.440 123.440 123.748 -0.308 RESID 14 (E): HA 4.749 4.749 4.678 0.071 RESID 14 (E): C 174.011 174.011 175.311 -1.300 RESID 14 (E): CA 54.677 54.677 54.629 0.048 RESID 14 (E): CB 34.283 34.283 33.575 0.708 RESID 14 (E): H 8.546 8.546 8.364 0.182 RESID 15 (E): N 119.930 119.930 119.987 -0.057 RESID 15 (E): HA 5.497 5.497 5.495 0.002 RESID 15 (E): C 175.460 175.460 175.203 0.257 RESID 15 (E): CA 54.509 54.509 54.554 -0.046 RESID 15 (E): CB 34.081 34.081 33.813 0.268 RESID 15 (E): H 8.597 8.597 8.612 -0.015 RESID 16 (A): N 124.293 124.293 122.691 1.602 RESID 16 (A): HA 4.861 4.861 4.746 0.115 RESID 16 (A): C 174.919 174.919 174.988 -0.069 RESID 16 (A): CA 51.036 51.036 52.002 -0.966 RESID 16 (A): CB 22.555 22.555 21.540 1.015 RESID 16 (A): H 8.985 8.985 8.161 0.824 RESID 17 (I): N 116.494 116.494 117.099 -0.605 RESID 17 (I): HA 5.548 5.548 5.558 -0.010 RESID 17 (I): C 175.694 175.694 174.726 0.968 RESID 17 (I): CA 59.573 59.573 59.912 -0.339 RESID 17 (I): CB 42.149 42.149 42.095 0.054 RESID 17 (I): H 8.591 8.591 8.393 0.198 RESID 18 (K): N 123.297 123.297 124.312 -1.015 RESID 18 (K): HA 4.385 4.385 4.632 -0.247 RESID 18 (K): C 173.792 173.792 175.099 -1.307 RESID 18 (K): CA 54.872 54.872 54.623 0.249 RESID 18 (K): CB 37.071 37.071 34.713 2.358 RESID 18 (K): H 9.090 9.090 8.465 0.625 RESID 19 (E): N 129.931 129.931 124.585 5.346 RESID 19 (E): HA 5.048 5.048 5.180 -0.132 RESID 19 (E): C 175.972 175.972 175.509 0.463 RESID 19 (E): CA 54.989 54.989 55.740 -0.751 RESID 19 (E): CB 29.279 29.279 30.419 -1.140 RESID 19 (E): H 8.763 8.763 8.764 -0.001 RESID 20 (A): N 127.472 127.472 128.451 -0.979 RESID 20 (A): HA 4.797 4.797 4.696 0.101 RESID 20 (A): C 177.714 177.714 176.190 1.524 RESID 20 (A): CA 50.658 50.658 50.909 -0.251 RESID 20 (A): CB 23.421 23.421 21.495 1.925 RESID 20 (A): H 9.331 9.331 8.228 1.103 RESID 21 (V): N 115.345 115.345 118.282 -2.937 RESID 21 (V): HA 4.157 4.157 3.956 0.201 RESID 21 (V): C 176.075 176.075 175.113 0.962 RESID 21 (V): CA 63.479 63.479 64.577 -1.098 RESID 21 (V): CB 31.962 31.962 32.105 -0.143 RESID 21 (V): H 8.511 8.511 8.474 0.037 RESID 22 (D): N 114.505 114.505 118.284 -3.779 RESID 22 (D): HA 4.838 4.838 4.763 0.075 RESID 22 (D): C 174.889 174.889 175.309 -0.420 RESID 22 (D): CA 52.694 52.694 53.193 -0.499 RESID 22 (D): CB 42.898 42.898 42.294 0.604 RESID 22 (D): H 7.085 7.085 7.542 -0.457 RESID 23 (A): N 121.563 121.563 120.412 1.151 RESID 23 (A): HA 3.046 3.046 4.473 -1.427 RESID 23 (A): C 179.499 179.499 178.535 0.964 RESID 23 (A): CA 54.523 54.523 53.060 1.463 RESID 23 (A): CB 17.516 17.516 20.520 -3.004 RESID 23 (A): H 8.509 8.509 8.183 0.326 RESID 24 (G): N 108.327 108.327 108.767 -0.440 RESID 24 (G): C 177.289 177.289 175.553 1.736 RESID 24 (G): CA 46.771 46.771 47.303 -0.532 RESID 24 (G): H 8.475 8.475 8.180 0.295 RESID 25 (I): N 123.383 123.383 121.838 1.545 RESID 25 (I): HA 3.593 3.593 3.721 -0.128 RESID 25 (I): C 179.565 179.565 177.849 1.716 RESID 25 (I): CA 63.226 63.226 62.851 0.375 RESID 25 (I): CB 37.214 37.214 36.839 0.375 RESID 25 (I): H 7.679 7.679 7.863 -0.184 RESID 26 (A): N 121.602 121.602 121.721 -0.119 RESID 26 (A): HA 3.211 3.211 3.499 -0.288 RESID 26 (A): C 176.923 176.923 178.769 -1.846 RESID 26 (A): CA 55.334 55.334 54.783 0.551 RESID 26 (A): CB 17.151 17.151 17.601 -0.450 RESID 26 (A): H 6.773 6.773 7.409 -0.636 RESID 27 (E): N 117.669 117.669 117.658 0.011 RESID 27 (E): HA 2.800 2.800 3.474 -0.674 RESID 27 (E): C 177.392 177.392 178.879 -1.487 RESID 27 (E): CA 60.080 60.080 59.024 1.056 RESID 27 (E): CB 29.227 29.227 28.606 0.621 RESID 27 (E): H 8.453 8.453 7.799 0.654 RESID 28 (K): N 116.180 116.180 119.778 -3.598 RESID 28 (K): HA 3.635 3.635 3.880 -0.245 RESID 28 (K): C 179.089 179.089 179.144 -0.055 RESID 28 (K): CA 59.669 59.669 59.213 0.456 RESID 28 (K): CB 32.317 32.317 32.032 0.285 RESID 28 (K): H 7.206 7.206 7.336 -0.130 RESID 29 (Y): N 119.446 119.446 119.638 -0.192 RESID 29 (Y): HA 4.151 4.151 4.297 -0.146 RESID 29 (Y): C 177.699 177.699 178.222 -0.523 RESID 29 (Y): CA 60.943 60.943 60.391 0.552 RESID 29 (Y): CB 37.999 37.999 38.154 -0.155 RESID 29 (Y): H 6.970 6.970 7.117 -0.147 RESID 30 (F): N 118.833 118.833 118.765 0.068 RESID 30 (F): HA 4.484 4.484 4.310 0.174 RESID 30 (F): C 178.665 178.665 178.146 0.519 RESID 30 (F): CA 57.095 57.095 59.950 -2.855 RESID 30 (F): CB 37.691 37.691 38.348 -0.657 RESID 30 (F): H 8.697 8.697 9.142 -0.445 RESID 31 (K): N 121.569 121.569 120.185 1.384 RESID 31 (K): HA 4.023 4.023 4.702 -0.679 RESID 31 (K): C 178.943 178.943 178.865 0.078 RESID 31 (K): CA 59.745 59.745 58.891 0.854 RESID 31 (K): CB 31.669 31.669 32.193 -0.524 RESID 31 (K): H 8.823 8.823 8.342 0.481 RESID 32 (L): N 118.752 118.752 122.881 -4.129 RESID 32 (L): HA 4.059 4.059 4.107 -0.048 RESID 32 (L): C 180.904 180.904 178.821 2.083 RESID 32 (L): CA 57.861 57.861 57.907 -0.046 RESID 32 (L): CB 41.272 41.272 41.901 -0.629 RESID 32 (L): H 7.066 7.066 7.981 -0.915 RESID 33 (I): N 118.948 118.948 119.275 -0.327 RESID 33 (I): HA 3.746 3.746 4.069 -0.323 RESID 33 (I): C 178.767 178.767 177.003 1.764 RESID 33 (I): CA 63.749 63.749 61.610 2.139 RESID 33 (I): CB 37.561 37.561 37.702 -0.141 RESID 33 (I): H 7.246 7.246 8.558 -1.312 RESID 34 (A): N 121.262 121.262 122.563 -1.301 RESID 34 (A): HA 3.853 3.853 4.054 -0.201 RESID 34 (A): C 179.674 179.674 179.360 0.314 RESID 34 (A): CA 55.064 55.064 55.648 -0.584 RESID 34 (A): CB 18.662 18.662 18.274 0.388 RESID 34 (A): H 8.489 8.489 8.064 0.425 RESID 35 (N): N 116.229 116.229 115.614 0.615 RESID 35 (N): HA 4.564 4.564 4.794 -0.230 RESID 35 (N): CA 55.298 55.298 55.318 -0.020 RESID 35 (N): CB 38.224 38.224 38.942 -0.718 RESID 35 (N): H 8.400 8.400 8.236 0.164 RESID 36 (A): N 120.518 120.518 122.970 -2.452 RESID 36 (A): HA 4.215 4.215 4.259 -0.044 RESID 36 (A): C 178.811 178.811 179.477 -0.666 RESID 36 (A): CA 53.755 53.755 54.315 -0.560 RESID 36 (A): CB 19.006 19.006 18.996 0.010 RESID 36 (A): H 7.513 7.513 7.444 0.069 RESID 37 (K): N 116.281 116.281 118.150 -1.869 RESID 37 (K): HA 4.329 4.329 4.111 0.218 RESID 37 (K): C 175.870 175.870 177.435 -1.565 RESID 37 (K): CA 56.065 56.065 58.572 -2.507 RESID 37 (K): CB 33.971 33.971 33.002 0.970 RESID 37 (K): H 7.515 7.515 8.574 -1.059 RESID 38 (T): N 113.670 113.670 108.749 4.921 RESID 38 (T): HA 4.266 4.266 4.458 -0.192 RESID 38 (T): CA 61.281 61.281 61.029 0.252 RESID 38 (T): CB 69.124 69.124 71.241 -2.117 RESID 38 (T): H 7.989 7.989 7.561 0.428 RESID 39 (V): N 120.752 120.752 119.057 1.695 RESID 39 (V): HA 4.244 4.244 4.263 -0.019 RESID 39 (V): CA 62.307 62.307 61.084 1.223 RESID 39 (V): CB 32.795 32.795 34.170 -1.375 RESID 39 (V): H 8.276 8.276 8.277 -0.001 RESID 40 (E): N 124.272 124.272 119.501 4.771 RESID 40 (E): HA 4.559 4.559 4.237 0.322 RESID 40 (E): C 175.489 175.489 174.861 0.628 RESID 40 (E): CA 55.265 55.265 57.319 -2.054 RESID 40 (E): CB 30.554 30.554 29.097 1.457 RESID 40 (E): H 8.634 8.634 8.971 -0.337 RESID 41 (G): N 107.742 107.742 105.643 2.099 RESID 41 (G): C 172.197 172.197 173.390 -1.193 RESID 41 (G): CA 45.120 45.120 44.552 0.568 RESID 41 (G): H 8.073 8.073 8.124 -0.051 RESID 42 (V): N 120.317 120.317 117.209 3.108 RESID 42 (V): HA 4.362 4.362 4.423 -0.061 RESID 42 (V): C 176.821 176.821 175.681 1.140 RESID 42 (V): CA 62.184 62.184 60.842 1.343 RESID 42 (V): CB 33.141 33.141 30.741 2.400 RESID 42 (V): H 8.181 8.181 8.685 -0.504 RESID 43 (W): N 131.015 131.015 131.304 -0.289 RESID 43 (W): HA 5.254 5.254 4.852 0.402 RESID 43 (W): C 177.172 177.172 176.461 0.711 RESID 43 (W): CA 57.710 57.710 58.207 -0.497 RESID 43 (W): CB 29.747 29.747 30.556 -0.809 RESID 43 (W): H 9.414 9.414 8.478 0.936 RESID 44 (T): N 114.880 114.880 116.806 -1.926 RESID 44 (T): HA 4.780 4.780 4.669 0.111 RESID 44 (T): C 172.782 172.782 171.539 1.243 RESID 44 (T): CA 60.632 60.632 60.679 -0.047 RESID 44 (T): CB 72.470 72.470 72.028 0.441 RESID 44 (T): H 9.290 9.290 9.143 0.147 RESID 45 (Y): N 121.269 121.269 122.906 -1.637 RESID 45 (Y): HA 5.019 5.019 4.822 0.197 RESID 45 (Y): C 173.938 173.938 173.594 0.344 RESID 45 (Y): CA 56.660 56.660 56.144 0.516 RESID 45 (Y): CB 41.092 41.092 41.408 -0.316 RESID 45 (Y): H 8.683 8.683 8.412 0.271 RESID 46 (K): N 128.474 128.474 125.525 2.949 RESID 46 (K): HA 4.329 4.329 4.208 0.121 RESID 46 (K): C 175.460 175.460 175.190 0.270 RESID 46 (K): CA 53.937 53.937 54.584 -0.647 RESID 46 (K): CB 33.854 33.854 33.636 0.218 RESID 46 (K): H 7.335 7.335 8.415 -1.080 RESID 47 (D): N 126.611 126.611 123.493 3.118 RESID 47 (D): HA 4.007 4.007 4.220 -0.213 RESID 47 (D): C 179.557 179.557 177.712 1.845 RESID 47 (D): CA 57.247 57.247 55.688 1.559 RESID 47 (D): CB 42.242 42.242 41.151 1.091 RESID 47 (D): H 8.756 8.756 8.619 0.137 RESID 48 (E): N 118.380 118.380 119.171 -0.791 RESID 48 (E): HA 4.068 4.068 4.095 -0.027 RESID 48 (E): C 177.392 177.392 176.554 0.838 RESID 48 (E): CA 59.787 59.787 59.156 0.631 RESID 48 (E): CB 28.749 28.749 29.460 -0.711 RESID 48 (E): H 9.789 9.789 8.515 1.274 RESID 49 (I): N 105.619 105.619 109.531 -3.912 RESID 49 (I): HA 4.582 4.582 4.299 0.283 RESID 49 (I): C 175.943 175.943 173.940 2.003 RESID 49 (I): CA 60.145 60.145 59.461 0.684 RESID 49 (I): CB 38.108 38.108 37.926 0.182 RESID 49 (I): H 6.363 6.363 7.661 -1.298 RESID 50 (K): N 124.337 124.337 118.952 5.385 RESID 50 (K): HA 4.214 4.214 4.023 0.191 RESID 50 (K): C 174.904 174.904 175.070 -0.166 RESID 50 (K): CA 55.770 55.770 57.024 -1.254 RESID 50 (K): CB 29.234 29.234 29.415 -0.181 RESID 50 (K): H 7.842 7.842 7.941 -0.099 RESID 51 (T): N 109.490 109.490 115.353 -5.863 RESID 51 (T): HA 5.672 5.672 5.137 0.535 RESID 51 (T): C 173.909 173.909 173.359 0.550 RESID 51 (T): CA 62.090 62.090 61.775 0.315 RESID 51 (T): CB 73.029 73.029 71.529 1.500 RESID 51 (T): H 7.018 7.018 7.840 -0.822 RESID 52 (F): N 130.891 130.891 127.226 3.665 RESID 52 (F): HA 5.573 5.573 5.181 0.392 RESID 52 (F): C 174.231 174.231 175.098 -0.867 RESID 52 (F): CA 57.059 57.059 57.783 -0.724 RESID 52 (F): CB 42.100 42.100 42.032 0.068 RESID 52 (F): H 10.230 10.230 9.337 0.893 RESID 53 (T): N 118.169 118.169 119.413 -1.244 RESID 53 (T): HA 5.175 5.175 4.905 0.270 RESID 53 (T): C 172.402 172.402 172.414 -0.012 RESID 53 (T): CA 61.362 61.362 61.435 -0.073 RESID 53 (T): CB 70.678 70.678 72.021 -1.343 RESID 53 (T): H 9.127 9.127 9.239 -0.112 RESID 54 (V): N 124.916 124.916 125.897 -0.981 RESID 54 (V): HA 4.444 4.444 4.680 -0.236 RESID 54 (V): C 173.821 173.821 174.099 -0.278 RESID 54 (V): CA 59.469 59.469 59.455 0.014 RESID 54 (V): CB 32.849 32.849 34.745 -1.896 RESID 54 (V): H 8.492 8.492 8.377 0.115 RESID 55 (T): N 122.431 122.431 123.244 -0.813 RESID 55 (T): HA 4.827 4.827 4.818 0.009 RESID 55 (T): C 173.806 173.806 173.726 0.080 RESID 55 (T): CA 60.881 60.881 61.022 -0.141 RESID 55 (T): CB 71.267 71.267 70.160 1.107 RESID 55 (T): H 8.302 8.302 8.453 -0.151 N HA C CA CB H RESID 3 (Y): 0.056 0.067 -1.117 1.716 0.206 0.089 RESID 4 (K): 0.198 0.250 -1.306 -0.215 -0.577 0.501 RESID 5 (L): 1.316 -0.310 0.220 -0.094 -2.454 -0.197 RESID 6 (I): 2.367 -0.426 0.394 1.450 -0.910 0.818 RESID 7 (L): -1.796 -0.024 -1.397 -0.671 -1.562 0.309 RESID 8 (N): 4.641 -0.091 0.148 -1.531 -3.085 0.523 RESID 9 (L): 1.800 -0.398 0.432 -0.644 -0.742 -0.456 RESID 10 (K): 2.645 -0.096 4.146 2.070 0.544 0.829 RESID 11 (Q): -2.679 -0.221 0.926 -0.539 -0.868 0.281 RESID 12 (A): -3.460 -0.385 -0.955 0.728 0.871 -0.822 RESID 13 (K): 2.047 0.030 0.819 0.187 -0.593 0.024 RESID 14 (E): -0.308 0.071 -1.300 0.048 0.708 0.182 RESID 15 (E): -0.057 0.002 0.257 -0.046 0.268 -0.015 RESID 16 (A): 1.602 0.115 -0.069 -0.966 1.015 0.824 RESID 17 (I): -0.605 -0.010 0.968 -0.339 0.054 0.198 RESID 18 (K): -1.015 -0.247 -1.307 0.249 2.358 0.625 RESID 19 (E): 5.346 -0.132 0.463 -0.751 -1.140 -0.001 RESID 20 (A): -0.979 0.101 1.524 -0.251 1.925 1.103 RESID 21 (V): -2.937 0.201 0.962 -1.098 -0.143 0.037 RESID 22 (D): -3.779 0.075 -0.420 -0.499 0.604 -0.457 RESID 23 (A): 1.151 -1.427 0.964 1.463 -3.004 0.326 RESID 24 (G): -0.440 ----- 1.736 -0.532 ----- 0.295 RESID 25 (I): 1.545 -0.128 1.716 0.375 0.375 -0.184 RESID 26 (A): -0.119 -0.288 -1.846 0.551 -0.450 -0.636 RESID 27 (E): 0.011 -0.674 -1.487 1.056 0.621 0.654 RESID 28 (K): -3.598 -0.245 -0.055 0.456 0.285 -0.130 RESID 29 (Y): -0.192 -0.146 -0.523 0.552 -0.155 -0.147 RESID 30 (F): 0.068 0.174 0.519 -2.855 -0.657 -0.445 RESID 31 (K): 1.384 -0.679 0.078 0.854 -0.524 0.481 RESID 32 (L): -4.129 -0.048 2.083 -0.046 -0.629 -0.915 RESID 33 (I): -0.327 -0.323 1.764 2.139 -0.141 -1.312 RESID 34 (A): -1.301 -0.201 0.314 -0.584 0.388 0.425 RESID 35 (N): 0.615 -0.230 ----- -0.020 -0.718 0.164 RESID 36 (A): -2.452 -0.044 -0.666 -0.560 0.010 0.069 RESID 37 (K): -1.869 0.218 -1.565 -2.507 0.970 -1.059 RESID 38 (T): 4.921 -0.192 ----- 0.252 -2.117 0.428 RESID 39 (V): 1.695 -0.019 ----- 1.223 -1.375 -0.001 RESID 40 (E): 4.771 0.322 0.628 -2.054 1.457 -0.337 RESID 41 (G): 2.099 ----- -1.193 0.568 ----- -0.051 RESID 42 (V): 3.108 -0.061 1.140 1.343 2.400 -0.504 RESID 43 (W): -0.289 0.402 0.711 -0.497 -0.809 0.936 RESID 44 (T): -1.926 0.111 1.243 -0.047 0.441 0.147 RESID 45 (Y): -1.637 0.197 0.344 0.516 -0.316 0.271 RESID 46 (K): 2.949 0.121 0.270 -0.647 0.218 -1.080 RESID 47 (D): 3.118 -0.213 1.845 1.559 1.091 0.137 RESID 48 (E): -0.791 -0.027 0.838 0.631 -0.711 1.274 RESID 49 (I): -3.912 0.283 2.003 0.684 0.182 -1.298 RESID 50 (K): 5.385 0.191 -0.166 -1.254 -0.181 -0.099 RESID 51 (T): -5.863 0.535 0.550 0.315 1.500 -0.822 RESID 52 (F): 3.665 0.392 -0.867 -0.724 0.068 0.893 RESID 53 (T): -1.244 0.270 -0.012 -0.073 -1.343 -0.112 RESID 54 (V): -0.981 -0.236 -0.278 0.014 -1.896 0.115 RESID 55 (T): -0.813 0.009 0.080 -0.141 1.107 -0.151 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 54 Average Difference: -0.244 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 52 Average Difference: 0.069 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 51 Average Difference: -0.241 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 54 Average Difference: -0.025 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 52 Average Difference: 0.149 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 54 Average Difference: -0.037 +/- 0.591 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 117.898 6.793 RESID 2 (T): HA 4.339 4.339 4.371 -0.032 RESID 2 (T): C 172.767 172.767 174.015 -1.248 RESID 2 (T): CA 63.395 63.395 62.715 0.680 RESID 2 (T): CB 68.565 68.565 69.330 -0.765 RESID 2 (T): H 8.893 8.893 8.539 0.354 RESID 3 (Y): N 127.529 127.529 128.382 -0.853 RESID 3 (Y): HA 5.309 5.309 5.295 0.014 RESID 3 (Y): C 174.699 174.699 175.715 -1.016 RESID 3 (Y): CA 57.699 57.699 56.105 1.594 RESID 3 (Y): CB 42.208 42.208 41.703 0.505 RESID 3 (Y): H 8.919 8.919 9.140 -0.221 RESID 4 (K): N 121.034 121.034 120.326 0.708 RESID 4 (K): HA 5.407 5.407 5.143 0.264 RESID 4 (K): C 173.089 173.089 174.501 -1.412 RESID 4 (K): CA 54.996 54.996 55.222 -0.226 RESID 4 (K): CB 35.870 35.870 36.319 -0.449 RESID 4 (K): H 8.945 8.945 8.450 0.495 RESID 5 (L): N 126.040 126.040 124.718 1.322 RESID 5 (L): HA 5.033 5.033 5.412 -0.379 RESID 5 (L): C 174.919 174.919 174.731 0.188 RESID 5 (L): CA 52.306 52.306 52.497 -0.191 RESID 5 (L): CB 43.698 43.698 46.281 -2.583 RESID 5 (L): H 8.844 8.844 9.049 -0.205 RESID 6 (I): N 126.267 126.267 123.864 2.403 RESID 6 (I): HA 4.351 4.351 4.932 -0.581 RESID 6 (I): C 174.538 174.538 174.210 0.328 RESID 6 (I): CA 60.114 60.114 58.657 1.457 RESID 6 (I): CB 38.760 38.760 39.709 -0.949 RESID 6 (I): H 9.002 9.002 8.319 0.683 RESID 7 (L): N 126.130 126.130 127.724 -1.594 RESID 7 (L): HA 4.427 4.427 4.451 -0.024 RESID 7 (L): C 174.348 174.348 175.809 -1.461 RESID 7 (L): CA 53.515 53.515 54.119 -0.604 RESID 7 (L): CB 41.286 41.286 43.004 -1.718 RESID 7 (L): H 8.803 8.803 8.391 0.412 RESID 8 (N): N 125.459 125.459 120.501 4.958 RESID 8 (N): HA 5.036 5.036 5.070 -0.034 RESID 8 (N): C 174.523 174.523 174.555 -0.032 RESID 8 (N): CA 51.478 51.478 53.171 -1.693 RESID 8 (N): CB 37.826 37.826 40.593 -2.767 RESID 8 (N): H 8.927 8.927 8.345 0.582 RESID 9 (L): N 121.439 121.439 120.033 1.406 RESID 9 (L): HA 4.627 4.627 4.792 -0.165 RESID 9 (L): C 177.304 177.304 176.558 0.746 RESID 9 (L): CA 53.238 53.238 55.394 -2.156 RESID 9 (L): CB 41.412 41.412 43.256 -1.844 RESID 9 (L): H 7.561 7.561 8.727 -1.166 RESID 10 (K): N 120.764 120.764 118.031 2.733 RESID 10 (K): HA 3.895 3.895 4.393 -0.498 RESID 10 (K): C 179.513 179.513 176.863 2.650 RESID 10 (K): CA 59.572 59.572 56.744 2.828 RESID 10 (K): CB 31.798 31.798 33.389 -1.591 RESID 10 (K): H 9.118 9.118 7.878 1.240 RESID 11 (Q): N 113.281 113.281 119.256 -5.975 RESID 11 (Q): HA 4.319 4.319 4.548 -0.229 RESID 11 (Q): C 175.431 175.431 174.564 0.867 RESID 11 (Q): CA 55.830 55.830 56.016 -0.186 RESID 11 (Q): CB 29.193 29.193 29.791 -0.598 RESID 11 (Q): H 8.502 8.502 8.148 0.354 RESID 12 (A): N 119.764 119.764 124.895 -5.131 RESID 12 (A): HA 4.346 4.346 4.268 0.078 RESID 12 (A): C 174.319 174.319 176.583 -2.264 RESID 12 (A): CA 52.243 52.243 52.745 -0.502 RESID 12 (A): CB 21.442 21.442 19.187 2.255 RESID 12 (A): H 7.012 7.012 8.002 -0.990 RESID 13 (K): N 120.817 120.817 121.755 -0.938 RESID 13 (K): HA 5.265 5.265 4.823 0.442 RESID 13 (K): C 176.367 176.367 175.829 0.538 RESID 13 (K): CA 55.065 55.065 55.246 -0.181 RESID 13 (K): CB 33.613 33.613 33.978 -0.365 RESID 13 (K): H 8.243 8.243 7.983 0.260 RESID 14 (E): N 123.440 123.440 123.297 0.143 RESID 14 (E): HA 4.749 4.749 4.581 0.168 RESID 14 (E): C 174.011 174.011 175.556 -1.545 RESID 14 (E): CA 54.677 54.677 55.146 -0.469 RESID 14 (E): CB 34.283 34.283 32.979 1.304 RESID 14 (E): H 8.546 8.546 8.296 0.250 RESID 15 (E): N 119.930 119.930 120.083 -0.153 RESID 15 (E): HA 5.497 5.497 5.419 0.078 RESID 15 (E): C 175.460 175.460 175.138 0.322 RESID 15 (E): CA 54.509 54.509 54.231 0.278 RESID 15 (E): CB 34.081 34.081 33.702 0.379 RESID 15 (E): H 8.597 8.597 8.541 0.056 RESID 16 (A): N 124.293 124.293 122.638 1.655 RESID 16 (A): HA 4.861 4.861 4.765 0.096 RESID 16 (A): C 174.919 174.919 174.652 0.267 RESID 16 (A): CA 51.036 51.036 52.078 -1.042 RESID 16 (A): CB 22.555 22.555 21.709 0.846 RESID 16 (A): H 8.985 8.985 8.255 0.730 RESID 17 (I): N 116.494 116.494 117.100 -0.606 RESID 17 (I): HA 5.548 5.548 5.454 0.094 RESID 17 (I): C 175.694 175.694 174.991 0.703 RESID 17 (I): CA 59.573 59.573 59.048 0.525 RESID 17 (I): CB 42.149 42.149 42.108 0.042 RESID 17 (I): H 8.591 8.591 8.360 0.231 RESID 18 (K): N 123.297 123.297 123.727 -0.430 RESID 18 (K): HA 4.385 4.385 4.594 -0.209 RESID 18 (K): C 173.792 173.792 174.964 -1.172 RESID 18 (K): CA 54.872 54.872 54.500 0.372 RESID 18 (K): CB 37.071 37.071 35.340 1.731 RESID 18 (K): H 9.090 9.090 8.462 0.628 RESID 19 (E): N 129.931 129.931 123.837 6.094 RESID 19 (E): HA 5.048 5.048 5.150 -0.102 RESID 19 (E): C 175.972 175.972 175.282 0.690 RESID 19 (E): CA 54.989 54.989 55.413 -0.424 RESID 19 (E): CB 29.279 29.279 30.802 -1.523 RESID 19 (E): H 8.763 8.763 8.700 0.063 RESID 20 (A): N 127.472 127.472 128.882 -1.410 RESID 20 (A): HA 4.797 4.797 4.397 0.400 RESID 20 (A): C 177.714 177.714 175.656 2.058 RESID 20 (A): CA 50.658 50.658 51.793 -1.135 RESID 20 (A): CB 23.421 23.421 20.337 3.084 RESID 20 (A): H 9.331 9.331 8.209 1.122 RESID 21 (V): N 115.345 115.345 119.777 -4.432 RESID 21 (V): HA 4.157 4.157 4.030 0.127 RESID 21 (V): C 176.075 176.075 175.700 0.375 RESID 21 (V): CA 63.479 63.479 63.611 -0.132 RESID 21 (V): CB 31.962 31.962 32.321 -0.359 RESID 21 (V): H 8.511 8.511 8.342 0.169 RESID 22 (D): N 114.505 114.505 120.005 -5.500 RESID 22 (D): HA 4.838 4.838 4.630 0.208 RESID 22 (D): C 174.889 174.889 176.678 -1.789 RESID 22 (D): CA 52.694 52.694 53.255 -0.561 RESID 22 (D): CB 42.898 42.898 40.228 2.670 RESID 22 (D): H 7.085 7.085 8.263 -1.178 RESID 23 (A): N 121.563 121.563 129.675 -8.112 RESID 23 (A): HA 3.046 3.046 3.990 -0.944 RESID 23 (A): C 179.499 179.499 178.806 0.693 RESID 23 (A): CA 54.523 54.523 55.042 -0.520 RESID 23 (A): CB 17.516 17.516 18.907 -1.391 RESID 23 (A): H 8.509 8.509 8.134 0.375 RESID 24 (G): N 108.327 108.327 106.303 2.024 RESID 24 (G): C 177.289 177.289 176.424 0.865 RESID 24 (G): CA 46.771 46.771 46.834 -0.063 RESID 24 (G): H 8.475 8.475 7.857 0.618 RESID 25 (I): N 123.383 123.383 121.389 1.994 RESID 25 (I): HA 3.593 3.593 3.722 -0.129 RESID 25 (I): C 179.565 179.565 177.443 2.122 RESID 25 (I): CA 63.226 63.226 62.412 0.814 RESID 25 (I): CB 37.214 37.214 36.657 0.557 RESID 25 (I): H 7.679 7.679 8.552 -0.873 RESID 26 (A): N 121.602 121.602 122.015 -0.413 RESID 26 (A): HA 3.211 3.211 3.520 -0.309 RESID 26 (A): C 176.923 176.923 178.650 -1.727 RESID 26 (A): CA 55.334 55.334 54.819 0.515 RESID 26 (A): CB 17.151 17.151 17.683 -0.532 RESID 26 (A): H 6.773 6.773 7.408 -0.635 RESID 27 (E): N 117.669 117.669 117.592 0.077 RESID 27 (E): HA 2.800 2.800 3.524 -0.724 RESID 27 (E): C 177.392 177.392 178.747 -1.355 RESID 27 (E): CA 60.080 60.080 59.013 1.067 RESID 27 (E): CB 29.227 29.227 28.510 0.717 RESID 27 (E): H 8.453 8.453 7.747 0.706 RESID 28 (K): N 116.180 116.180 119.883 -3.703 RESID 28 (K): HA 3.635 3.635 3.849 -0.214 RESID 28 (K): C 179.089 179.089 179.176 -0.087 RESID 28 (K): CA 59.669 59.669 59.283 0.386 RESID 28 (K): CB 32.317 32.317 32.011 0.306 RESID 28 (K): H 7.206 7.206 7.312 -0.106 RESID 29 (Y): N 119.446 119.446 119.586 -0.140 RESID 29 (Y): HA 4.151 4.151 4.284 -0.133 RESID 29 (Y): C 177.699 177.699 178.175 -0.476 RESID 29 (Y): CA 60.943 60.943 60.240 0.702 RESID 29 (Y): CB 37.999 37.999 38.014 -0.015 RESID 29 (Y): H 6.970 6.970 7.058 -0.088 RESID 30 (F): N 118.833 118.833 119.161 -0.328 RESID 30 (F): HA 4.484 4.484 4.320 0.164 RESID 30 (F): C 178.665 178.665 178.191 0.474 RESID 30 (F): CA 57.095 57.095 60.003 -2.908 RESID 30 (F): CB 37.691 37.691 38.393 -0.702 RESID 30 (F): H 8.697 8.697 8.904 -0.207 RESID 31 (K): N 121.569 121.569 119.534 2.035 RESID 31 (K): HA 4.023 4.023 4.526 -0.503 RESID 31 (K): C 178.943 178.943 178.763 0.180 RESID 31 (K): CA 59.745 59.745 58.861 0.883 RESID 31 (K): CB 31.669 31.669 31.990 -0.321 RESID 31 (K): H 8.823 8.823 8.593 0.230 RESID 32 (L): N 118.752 118.752 122.242 -3.490 RESID 32 (L): HA 4.059 4.059 4.093 -0.034 RESID 32 (L): C 180.904 180.904 178.993 1.911 RESID 32 (L): CA 57.861 57.861 58.172 -0.311 RESID 32 (L): CB 41.272 41.272 42.185 -0.913 RESID 32 (L): H 7.066 7.066 7.986 -0.920 RESID 33 (I): N 118.948 118.948 119.555 -0.607 RESID 33 (I): HA 3.746 3.746 4.057 -0.311 RESID 33 (I): C 178.767 178.767 177.020 1.747 RESID 33 (I): CA 63.749 63.749 61.485 2.264 RESID 33 (I): CB 37.561 37.561 37.775 -0.214 RESID 33 (I): H 7.246 7.246 8.687 -1.441 RESID 34 (A): N 121.262 121.262 122.910 -1.648 RESID 34 (A): HA 3.853 3.853 4.077 -0.224 RESID 34 (A): C 179.674 179.674 179.887 -0.213 RESID 34 (A): CA 55.064 55.064 55.609 -0.545 RESID 34 (A): CB 18.662 18.662 18.317 0.345 RESID 34 (A): H 8.489 8.489 8.379 0.110 RESID 35 (N): N 116.229 116.229 115.411 0.818 RESID 35 (N): HA 4.564 4.564 5.040 -0.476 RESID 35 (N): CA 55.298 55.298 54.967 0.331 RESID 35 (N): CB 38.224 38.224 38.758 -0.534 RESID 35 (N): H 8.400 8.400 8.085 0.315 RESID 36 (A): N 120.518 120.518 121.343 -0.825 RESID 36 (A): HA 4.215 4.215 4.259 -0.044 RESID 36 (A): C 178.811 178.811 178.938 -0.127 RESID 36 (A): CA 53.755 53.755 53.959 -0.204 RESID 36 (A): CB 19.006 19.006 19.031 -0.025 RESID 36 (A): H 7.513 7.513 7.529 -0.016 RESID 37 (K): N 116.281 116.281 116.189 0.092 RESID 37 (K): HA 4.329 4.329 4.456 -0.127 RESID 37 (K): C 175.870 175.870 177.022 -1.152 RESID 37 (K): CA 56.065 56.065 57.517 -1.452 RESID 37 (K): CB 33.971 33.971 33.859 0.112 RESID 37 (K): H 7.515 7.515 8.619 -1.104 RESID 38 (T): N 113.670 113.670 110.769 2.901 RESID 38 (T): HA 4.266 4.266 4.508 -0.242 RESID 38 (T): CA 61.281 61.281 60.396 0.885 RESID 38 (T): CB 69.124 69.124 70.557 -1.433 RESID 38 (T): H 7.989 7.989 7.964 0.025 RESID 39 (V): N 120.752 120.752 118.008 2.744 RESID 39 (V): HA 4.244 4.244 4.324 -0.080 RESID 39 (V): CA 62.307 62.307 61.785 0.522 RESID 39 (V): CB 32.795 32.795 33.785 -0.990 RESID 39 (V): H 8.276 8.276 8.045 0.231 RESID 40 (E): N 124.272 124.272 121.416 2.856 RESID 40 (E): HA 4.559 4.559 4.203 0.356 RESID 40 (E): C 175.489 175.489 175.013 0.476 RESID 40 (E): CA 55.265 55.265 57.314 -2.049 RESID 40 (E): CB 30.554 30.554 30.232 0.322 RESID 40 (E): H 8.634 8.634 8.770 -0.136 RESID 41 (G): N 107.742 107.742 107.919 -0.177 RESID 41 (G): C 172.197 172.197 173.537 -1.340 RESID 41 (G): CA 45.120 45.120 44.498 0.622 RESID 41 (G): H 8.073 8.073 7.918 0.155 RESID 42 (V): N 120.317 120.317 116.568 3.749 RESID 42 (V): HA 4.362 4.362 4.469 -0.107 RESID 42 (V): C 176.821 176.821 175.592 1.229 RESID 42 (V): CA 62.184 62.184 61.870 0.314 RESID 42 (V): CB 33.141 33.141 31.710 1.431 RESID 42 (V): H 8.181 8.181 8.829 -0.648 RESID 43 (W): N 131.015 131.015 131.148 -0.133 RESID 43 (W): HA 5.254 5.254 4.808 0.446 RESID 43 (W): C 177.172 177.172 176.554 0.618 RESID 43 (W): CA 57.710 57.710 58.326 -0.616 RESID 43 (W): CB 29.747 29.747 30.127 -0.380 RESID 43 (W): H 9.414 9.414 8.655 0.759 RESID 44 (T): N 114.880 114.880 116.534 -1.654 RESID 44 (T): HA 4.780 4.780 4.766 0.014 RESID 44 (T): C 172.782 172.782 171.623 1.159 RESID 44 (T): CA 60.632 60.632 60.599 0.033 RESID 44 (T): CB 72.470 72.470 71.816 0.654 RESID 44 (T): H 9.290 9.290 9.113 0.177 RESID 45 (Y): N 121.269 121.269 123.187 -1.918 RESID 45 (Y): HA 5.019 5.019 4.740 0.279 RESID 45 (Y): C 173.938 173.938 173.722 0.216 RESID 45 (Y): CA 56.660 56.660 56.646 0.014 RESID 45 (Y): CB 41.092 41.092 40.284 0.808 RESID 45 (Y): H 8.683 8.683 8.491 0.192 RESID 46 (K): N 128.474 128.474 128.429 0.045 RESID 46 (K): HA 4.329 4.329 4.271 0.058 RESID 46 (K): C 175.460 175.460 175.376 0.084 RESID 46 (K): CA 53.937 53.937 54.654 -0.717 RESID 46 (K): CB 33.854 33.854 33.647 0.207 RESID 46 (K): H 7.335 7.335 7.971 -0.636 RESID 47 (D): N 126.611 126.611 123.787 2.824 RESID 47 (D): HA 4.007 4.007 3.974 0.033 RESID 47 (D): C 179.557 179.557 177.533 2.024 RESID 47 (D): CA 57.247 57.247 56.594 0.653 RESID 47 (D): CB 42.242 42.242 40.997 1.245 RESID 47 (D): H 8.756 8.756 8.549 0.207 RESID 48 (E): N 118.380 118.380 117.558 0.822 RESID 48 (E): HA 4.068 4.068 3.933 0.135 RESID 48 (E): C 177.392 177.392 176.654 0.738 RESID 48 (E): CA 59.787 59.787 58.895 0.892 RESID 48 (E): CB 28.749 28.749 28.700 0.049 RESID 48 (E): H 9.789 9.789 8.688 1.101 RESID 49 (I): N 105.619 105.619 114.212 -8.593 RESID 49 (I): HA 4.582 4.582 4.408 0.174 RESID 49 (I): C 175.943 175.943 174.343 1.600 RESID 49 (I): CA 60.145 60.145 59.057 1.088 RESID 49 (I): CB 38.108 38.108 37.602 0.506 RESID 49 (I): H 6.363 6.363 8.165 -1.802 RESID 50 (K): N 124.337 124.337 118.740 5.597 RESID 50 (K): HA 4.214 4.214 3.916 0.298 RESID 50 (K): C 174.904 174.904 174.732 0.172 RESID 50 (K): CA 55.770 55.770 57.319 -1.549 RESID 50 (K): CB 29.234 29.234 29.317 -0.083 RESID 50 (K): H 7.842 7.842 8.636 -0.794 RESID 51 (T): N 109.490 109.490 117.100 -7.610 RESID 51 (T): HA 5.672 5.672 5.239 0.433 RESID 51 (T): C 173.909 173.909 172.917 0.992 RESID 51 (T): CA 62.090 62.090 62.251 -0.161 RESID 51 (T): CB 73.029 73.029 72.274 0.755 RESID 51 (T): H 7.018 7.018 7.775 -0.757 RESID 52 (F): N 130.891 130.891 125.785 5.106 RESID 52 (F): HA 5.573 5.573 5.199 0.374 RESID 52 (F): C 174.231 174.231 174.882 -0.651 RESID 52 (F): CA 57.059 57.059 57.440 -0.381 RESID 52 (F): CB 42.100 42.100 42.902 -0.802 RESID 52 (F): H 10.230 10.230 9.299 0.931 RESID 53 (T): N 118.169 118.169 119.316 -1.147 RESID 53 (T): HA 5.175 5.175 4.915 0.260 RESID 53 (T): C 172.402 172.402 172.526 -0.124 RESID 53 (T): CA 61.362 61.362 61.868 -0.506 RESID 53 (T): CB 70.678 70.678 72.016 -1.338 RESID 53 (T): H 9.127 9.127 9.303 -0.176 RESID 54 (V): N 124.916 124.916 126.095 -1.179 RESID 54 (V): HA 4.444 4.444 4.656 -0.212 RESID 54 (V): C 173.821 173.821 174.070 -0.249 RESID 54 (V): CA 59.469 59.469 60.003 -0.534 RESID 54 (V): CB 32.849 32.849 35.147 -2.298 RESID 54 (V): H 8.492 8.492 8.461 0.031 RESID 55 (T): N 122.431 122.431 124.752 -2.321 RESID 55 (T): HA 4.827 4.827 4.624 0.203 RESID 55 (T): C 173.806 173.806 172.866 0.940 RESID 55 (T): CA 60.881 60.881 61.469 -0.588 RESID 55 (T): CB 71.267 71.267 70.246 1.021 RESID 55 (T): H 8.302 8.302 8.621 -0.319 N HA C CA CB H RESID 3 (Y): -0.853 0.014 -1.016 1.594 0.505 -0.221 RESID 4 (K): 0.708 0.264 -1.412 -0.226 -0.449 0.495 RESID 5 (L): 1.322 -0.379 0.188 -0.191 -2.583 -0.205 RESID 6 (I): 2.403 -0.581 0.328 1.457 -0.949 0.683 RESID 7 (L): -1.594 -0.024 -1.461 -0.604 -1.718 0.412 RESID 8 (N): 4.958 -0.034 -0.032 -1.693 -2.767 0.582 RESID 9 (L): 1.406 -0.165 0.746 -2.156 -1.844 -1.166 RESID 10 (K): 2.733 -0.498 2.650 2.828 -1.591 1.240 RESID 11 (Q): -5.975 -0.229 0.867 -0.186 -0.598 0.354 RESID 12 (A): -5.131 0.078 -2.264 -0.502 2.255 -0.990 RESID 13 (K): -0.938 0.442 0.538 -0.181 -0.365 0.260 RESID 14 (E): 0.143 0.168 -1.545 -0.469 1.304 0.250 RESID 15 (E): -0.153 0.078 0.322 0.278 0.379 0.056 RESID 16 (A): 1.655 0.096 0.267 -1.042 0.846 0.730 RESID 17 (I): -0.606 0.094 0.703 0.525 0.042 0.231 RESID 18 (K): -0.430 -0.209 -1.172 0.372 1.731 0.628 RESID 19 (E): 6.094 -0.102 0.690 -0.424 -1.523 0.063 RESID 20 (A): -1.410 0.400 2.058 -1.135 3.084 1.122 RESID 21 (V): -4.432 0.127 0.375 -0.132 -0.359 0.169 RESID 22 (D): -5.500 0.208 -1.789 -0.561 2.670 -1.178 RESID 23 (A): -8.112 -0.944 0.693 -0.520 -1.391 0.375 RESID 24 (G): 2.024 ----- 0.865 -0.063 ----- 0.618 RESID 25 (I): 1.994 -0.129 2.122 0.814 0.557 -0.873 RESID 26 (A): -0.413 -0.309 -1.727 0.515 -0.532 -0.635 RESID 27 (E): 0.077 -0.724 -1.355 1.067 0.717 0.706 RESID 28 (K): -3.703 -0.214 -0.087 0.386 0.306 -0.106 RESID 29 (Y): -0.140 -0.133 -0.476 0.702 -0.015 -0.088 RESID 30 (F): -0.328 0.164 0.474 -2.908 -0.702 -0.207 RESID 31 (K): 2.035 -0.503 0.180 0.883 -0.321 0.230 RESID 32 (L): -3.490 -0.034 1.911 -0.311 -0.913 -0.920 RESID 33 (I): -0.607 -0.311 1.747 2.264 -0.214 -1.441 RESID 34 (A): -1.648 -0.224 -0.213 -0.545 0.345 0.110 RESID 35 (N): 0.818 -0.476 ----- 0.331 -0.534 0.315 RESID 36 (A): -0.825 -0.044 -0.127 -0.204 -0.025 -0.016 RESID 37 (K): 0.092 -0.127 -1.152 -1.452 0.112 -1.104 RESID 38 (T): 2.901 -0.242 ----- 0.885 -1.433 0.025 RESID 39 (V): 2.744 -0.080 ----- 0.522 -0.990 0.231 RESID 40 (E): 2.856 0.356 0.476 -2.049 0.322 -0.136 RESID 41 (G): -0.177 ----- -1.340 0.622 ----- 0.155 RESID 42 (V): 3.749 -0.107 1.229 0.314 1.431 -0.648 RESID 43 (W): -0.133 0.446 0.618 -0.616 -0.380 0.759 RESID 44 (T): -1.654 0.014 1.159 0.033 0.654 0.177 RESID 45 (Y): -1.918 0.279 0.216 0.014 0.808 0.192 RESID 46 (K): 0.045 0.058 0.084 -0.717 0.207 -0.636 RESID 47 (D): 2.824 0.033 2.024 0.653 1.245 0.207 RESID 48 (E): 0.822 0.135 0.738 0.892 0.049 1.101 RESID 49 (I): -8.593 0.174 1.600 1.088 0.506 -1.802 RESID 50 (K): 5.597 0.298 0.172 -1.549 -0.083 -0.794 RESID 51 (T): -7.610 0.433 0.992 -0.161 0.755 -0.757 RESID 52 (F): 5.106 0.374 -0.651 -0.381 -0.802 0.931 RESID 53 (T): -1.147 0.260 -0.124 -0.506 -1.338 -0.176 RESID 54 (V): -1.179 -0.212 -0.249 -0.534 -2.298 0.031 RESID 55 (T): -2.321 0.203 0.940 -0.588 1.021 -0.319 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 54 Average Difference: 0.169 +/- 3.377 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 52 Average Difference: 0.036 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 51 Average Difference: -0.167 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 54 Average Difference: 0.053 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 52 Average Difference: 0.108 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 54 Average Difference: 0.012 +/- 0.674 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 117.690 7.001 RESID 2 (T): HA 4.339 4.339 4.812 -0.473 RESID 2 (T): C 172.767 172.767 172.989 -0.222 RESID 2 (T): CA 63.395 63.395 61.719 1.676 RESID 2 (T): CB 68.565 68.565 70.662 -2.097 RESID 2 (T): H 8.893 8.893 7.794 1.099 RESID 3 (Y): N 127.529 127.529 124.909 2.620 RESID 3 (Y): HA 5.309 5.309 5.468 -0.159 RESID 3 (Y): C 174.699 174.699 175.922 -1.223 RESID 3 (Y): CA 57.699 57.699 55.848 1.851 RESID 3 (Y): CB 42.208 42.208 41.572 0.636 RESID 3 (Y): H 8.919 8.919 8.173 0.746 RESID 4 (K): N 121.034 121.034 121.113 -0.079 RESID 4 (K): HA 5.407 5.407 5.154 0.253 RESID 4 (K): C 173.089 173.089 174.294 -1.205 RESID 4 (K): CA 54.996 54.996 55.262 -0.266 RESID 4 (K): CB 35.870 35.870 36.671 -0.801 RESID 4 (K): H 8.945 8.945 8.420 0.525 RESID 5 (L): N 126.040 126.040 125.043 0.997 RESID 5 (L): HA 5.033 5.033 5.374 -0.341 RESID 5 (L): C 174.919 174.919 174.634 0.285 RESID 5 (L): CA 52.306 52.306 52.466 -0.160 RESID 5 (L): CB 43.698 43.698 46.259 -2.561 RESID 5 (L): H 8.844 8.844 9.045 -0.201 RESID 6 (I): N 126.267 126.267 123.656 2.611 RESID 6 (I): HA 4.351 4.351 4.945 -0.594 RESID 6 (I): C 174.538 174.538 174.195 0.343 RESID 6 (I): CA 60.114 60.114 58.847 1.267 RESID 6 (I): CB 38.760 38.760 39.771 -1.011 RESID 6 (I): H 9.002 9.002 8.163 0.839 RESID 7 (L): N 126.130 126.130 127.953 -1.823 RESID 7 (L): HA 4.427 4.427 4.471 -0.044 RESID 7 (L): C 174.348 174.348 175.364 -1.016 RESID 7 (L): CA 53.515 53.515 54.075 -0.560 RESID 7 (L): CB 41.286 41.286 43.637 -2.351 RESID 7 (L): H 8.803 8.803 8.746 0.057 RESID 8 (N): N 125.459 125.459 119.158 6.301 RESID 8 (N): HA 5.036 5.036 5.360 -0.324 RESID 8 (N): C 174.523 174.523 175.090 -0.567 RESID 8 (N): CA 51.478 51.478 53.047 -1.569 RESID 8 (N): CB 37.826 37.826 40.579 -2.753 RESID 8 (N): H 8.927 8.927 8.068 0.859 RESID 9 (L): N 121.439 121.439 119.776 1.663 RESID 9 (L): HA 4.627 4.627 4.916 -0.289 RESID 9 (L): C 177.304 177.304 176.754 0.550 RESID 9 (L): CA 53.238 53.238 54.642 -1.405 RESID 9 (L): CB 41.412 41.412 44.202 -2.790 RESID 9 (L): H 7.561 7.561 7.766 -0.205 RESID 10 (K): N 120.764 120.764 119.862 0.902 RESID 10 (K): HA 3.895 3.895 4.454 -0.559 RESID 10 (K): C 179.513 179.513 176.011 3.502 RESID 10 (K): CA 59.572 59.572 56.590 2.982 RESID 10 (K): CB 31.798 31.798 33.023 -1.226 RESID 10 (K): H 9.118 9.118 7.633 1.485 RESID 11 (Q): N 113.281 113.281 118.482 -5.201 RESID 11 (Q): HA 4.319 4.319 3.911 0.408 RESID 11 (Q): C 175.431 175.431 174.089 1.342 RESID 11 (Q): CA 55.830 55.830 57.386 -1.556 RESID 11 (Q): CB 29.193 29.193 28.163 1.030 RESID 11 (Q): H 8.502 8.502 8.951 -0.449 RESID 12 (A): N 119.764 119.764 120.809 -1.045 RESID 12 (A): HA 4.346 4.346 4.567 -0.221 RESID 12 (A): C 174.319 174.319 175.389 -1.070 RESID 12 (A): CA 52.243 52.243 51.146 1.097 RESID 12 (A): CB 21.442 21.442 20.604 0.838 RESID 12 (A): H 7.012 7.012 7.816 -0.804 RESID 13 (K): N 120.817 120.817 124.069 -3.252 RESID 13 (K): HA 5.265 5.265 5.375 -0.110 RESID 13 (K): C 176.367 176.367 175.784 0.583 RESID 13 (K): CA 55.065 55.065 54.870 0.195 RESID 13 (K): CB 33.613 33.613 33.433 0.180 RESID 13 (K): H 8.243 8.243 8.337 -0.094 RESID 14 (E): N 123.440 123.440 125.072 -1.632 RESID 14 (E): HA 4.749 4.749 4.587 0.162 RESID 14 (E): C 174.011 174.011 175.235 -1.224 RESID 14 (E): CA 54.677 54.677 54.751 -0.074 RESID 14 (E): CB 34.283 34.283 32.985 1.298 RESID 14 (E): H 8.546 8.546 8.326 0.220 RESID 15 (E): N 119.930 119.930 123.187 -3.257 RESID 15 (E): HA 5.497 5.497 5.392 0.105 RESID 15 (E): C 175.460 175.460 175.495 -0.035 RESID 15 (E): CA 54.509 54.509 54.409 0.100 RESID 15 (E): CB 34.081 34.081 32.728 1.353 RESID 15 (E): H 8.597 8.597 8.664 -0.067 RESID 16 (A): N 124.293 124.293 122.827 1.466 RESID 16 (A): HA 4.861 4.861 4.761 0.100 RESID 16 (A): C 174.919 174.919 174.673 0.246 RESID 16 (A): CA 51.036 51.036 52.066 -1.030 RESID 16 (A): CB 22.555 22.555 21.844 0.711 RESID 16 (A): H 8.985 8.985 8.218 0.767 RESID 17 (I): N 116.494 116.494 116.525 -0.031 RESID 17 (I): HA 5.548 5.548 5.393 0.155 RESID 17 (I): C 175.694 175.694 174.875 0.819 RESID 17 (I): CA 59.573 59.573 59.817 -0.244 RESID 17 (I): CB 42.149 42.149 42.315 -0.166 RESID 17 (I): H 8.591 8.591 8.383 0.208 RESID 18 (K): N 123.297 123.297 123.442 -0.145 RESID 18 (K): HA 4.385 4.385 4.566 -0.181 RESID 18 (K): C 173.792 173.792 175.426 -1.634 RESID 18 (K): CA 54.872 54.872 54.847 0.025 RESID 18 (K): CB 37.071 37.071 33.536 3.535 RESID 18 (K): H 9.090 9.090 8.484 0.606 RESID 19 (E): N 129.931 129.931 125.268 4.663 RESID 19 (E): HA 5.048 5.048 4.565 0.483 RESID 19 (E): C 175.972 175.972 175.641 0.331 RESID 19 (E): CA 54.989 54.989 56.934 -1.945 RESID 19 (E): CB 29.279 29.279 30.063 -0.784 RESID 19 (E): H 8.763 8.763 8.717 0.046 RESID 20 (A): N 127.472 127.472 128.080 -0.608 RESID 20 (A): HA 4.797 4.797 4.394 0.403 RESID 20 (A): C 177.714 177.714 175.886 1.828 RESID 20 (A): CA 50.658 50.658 51.616 -0.958 RESID 20 (A): CB 23.421 23.421 20.449 2.972 RESID 20 (A): H 9.331 9.331 7.932 1.399 RESID 21 (V): N 115.345 115.345 119.228 -3.883 RESID 21 (V): HA 4.157 4.157 4.075 0.082 RESID 21 (V): C 176.075 176.075 175.680 0.395 RESID 21 (V): CA 63.479 63.479 63.762 -0.283 RESID 21 (V): CB 31.962 31.962 32.124 -0.162 RESID 21 (V): H 8.511 8.511 8.605 -0.094 RESID 22 (D): N 114.505 114.505 119.527 -5.022 RESID 22 (D): HA 4.838 4.838 4.724 0.114 RESID 22 (D): C 174.889 174.889 175.366 -0.477 RESID 22 (D): CA 52.694 52.694 53.991 -1.297 RESID 22 (D): CB 42.898 42.898 41.380 1.518 RESID 22 (D): H 7.085 7.085 7.795 -0.710 RESID 23 (A): N 121.563 121.563 120.423 1.140 RESID 23 (A): HA 3.046 3.046 4.264 -1.218 RESID 23 (A): C 179.499 179.499 178.889 0.610 RESID 23 (A): CA 54.523 54.523 53.158 1.365 RESID 23 (A): CB 17.516 17.516 19.724 -2.208 RESID 23 (A): H 8.509 8.509 8.060 0.449 RESID 24 (G): N 108.327 108.327 109.330 -1.003 RESID 24 (G): C 177.289 177.289 175.887 1.402 RESID 24 (G): CA 46.771 46.771 47.117 -0.346 RESID 24 (G): H 8.475 8.475 8.766 -0.291 RESID 25 (I): N 123.383 123.383 121.840 1.543 RESID 25 (I): HA 3.593 3.593 3.746 -0.153 RESID 25 (I): C 179.565 179.565 177.764 1.801 RESID 25 (I): CA 63.226 63.226 62.582 0.644 RESID 25 (I): CB 37.214 37.214 36.844 0.370 RESID 25 (I): H 7.679 7.679 7.810 -0.131 RESID 26 (A): N 121.602 121.602 121.904 -0.302 RESID 26 (A): HA 3.211 3.211 3.533 -0.322 RESID 26 (A): C 176.923 176.923 178.670 -1.747 RESID 26 (A): CA 55.334 55.334 54.834 0.500 RESID 26 (A): CB 17.151 17.151 17.624 -0.473 RESID 26 (A): H 6.773 6.773 7.464 -0.691 RESID 27 (E): N 117.669 117.669 117.547 0.122 RESID 27 (E): HA 2.800 2.800 3.477 -0.677 RESID 27 (E): C 177.392 177.392 178.762 -1.370 RESID 27 (E): CA 60.080 60.080 59.060 1.020 RESID 27 (E): CB 29.227 29.227 28.522 0.705 RESID 27 (E): H 8.453 8.453 7.696 0.757 RESID 28 (K): N 116.180 116.180 119.179 -2.999 RESID 28 (K): HA 3.635 3.635 3.864 -0.229 RESID 28 (K): C 179.089 179.089 179.173 -0.084 RESID 28 (K): CA 59.669 59.669 58.933 0.736 RESID 28 (K): CB 32.317 32.317 31.858 0.459 RESID 28 (K): H 7.206 7.206 7.400 -0.194 RESID 29 (Y): N 119.446 119.446 119.924 -0.478 RESID 29 (Y): HA 4.151 4.151 4.267 -0.116 RESID 29 (Y): C 177.699 177.699 178.184 -0.485 RESID 29 (Y): CA 60.943 60.943 60.324 0.619 RESID 29 (Y): CB 37.999 37.999 38.261 -0.263 RESID 29 (Y): H 6.970 6.970 7.359 -0.389 RESID 30 (F): N 118.833 118.833 119.035 -0.202 RESID 30 (F): HA 4.484 4.484 4.249 0.235 RESID 30 (F): C 178.665 178.665 178.214 0.451 RESID 30 (F): CA 57.095 57.095 60.081 -2.986 RESID 30 (F): CB 37.691 37.691 38.346 -0.655 RESID 30 (F): H 8.697 8.697 8.891 -0.194 RESID 31 (K): N 121.569 121.569 120.117 1.452 RESID 31 (K): HA 4.023 4.023 4.508 -0.485 RESID 31 (K): C 178.943 178.943 179.072 -0.129 RESID 31 (K): CA 59.745 59.745 59.061 0.684 RESID 31 (K): CB 31.669 31.669 31.983 -0.314 RESID 31 (K): H 8.823 8.823 8.771 0.052 RESID 32 (L): N 118.752 118.752 122.548 -3.796 RESID 32 (L): HA 4.059 4.059 4.090 -0.031 RESID 32 (L): C 180.904 180.904 178.874 2.030 RESID 32 (L): CA 57.861 57.861 57.923 -0.062 RESID 32 (L): CB 41.272 41.272 41.943 -0.671 RESID 32 (L): H 7.066 7.066 7.751 -0.685 RESID 33 (I): N 118.948 118.948 119.378 -0.430 RESID 33 (I): HA 3.746 3.746 4.081 -0.335 RESID 33 (I): C 178.767 178.767 177.091 1.676 RESID 33 (I): CA 63.749 63.749 61.395 2.354 RESID 33 (I): CB 37.561 37.561 37.740 -0.179 RESID 33 (I): H 7.246 7.246 8.486 -1.240 RESID 34 (A): N 121.262 121.262 122.602 -1.340 RESID 34 (A): HA 3.853 3.853 4.105 -0.252 RESID 34 (A): C 179.674 179.674 179.523 0.151 RESID 34 (A): CA 55.064 55.064 55.374 -0.310 RESID 34 (A): CB 18.662 18.662 18.417 0.245 RESID 34 (A): H 8.489 8.489 8.397 0.092 RESID 35 (N): N 116.229 116.229 116.456 -0.227 RESID 35 (N): HA 4.564 4.564 4.962 -0.398 RESID 35 (N): CA 55.298 55.298 54.959 0.339 RESID 35 (N): CB 38.224 38.224 39.041 -0.817 RESID 35 (N): H 8.400 8.400 8.315 0.085 RESID 36 (A): N 120.518 120.518 121.594 -1.076 RESID 36 (A): HA 4.215 4.215 4.285 -0.070 RESID 36 (A): C 178.811 178.811 178.915 -0.104 RESID 36 (A): CA 53.755 53.755 54.169 -0.414 RESID 36 (A): CB 19.006 19.006 19.397 -0.391 RESID 36 (A): H 7.513 7.513 7.656 -0.143 RESID 37 (K): N 116.281 116.281 116.866 -0.585 RESID 37 (K): HA 4.329 4.329 4.429 -0.100 RESID 37 (K): C 175.870 175.870 176.643 -0.773 RESID 37 (K): CA 56.065 56.065 57.555 -1.490 RESID 37 (K): CB 33.971 33.971 33.650 0.321 RESID 37 (K): H 7.515 7.515 8.780 -1.265 RESID 38 (T): N 113.670 113.670 111.590 2.080 RESID 38 (T): HA 4.266 4.266 4.658 -0.392 RESID 38 (T): CA 61.281 61.281 61.051 0.230 RESID 38 (T): CB 69.124 69.124 71.872 -2.748 RESID 38 (T): H 7.989 7.989 7.771 0.218 RESID 39 (V): N 120.752 120.752 118.887 1.865 RESID 39 (V): HA 4.244 4.244 4.349 -0.105 RESID 39 (V): CA 62.307 62.307 63.146 -0.839 RESID 39 (V): CB 32.795 32.795 32.108 0.687 RESID 39 (V): H 8.276 8.276 8.300 -0.024 RESID 40 (E): N 124.272 124.272 121.329 2.943 RESID 40 (E): HA 4.559 4.559 4.796 -0.237 RESID 40 (E): C 175.489 175.489 175.503 -0.014 RESID 40 (E): CA 55.265 55.265 55.843 -0.578 RESID 40 (E): CB 30.554 30.554 31.370 -0.817 RESID 40 (E): H 8.634 8.634 8.267 0.367 RESID 41 (G): N 107.742 107.742 107.833 -0.091 RESID 41 (G): C 172.197 172.197 173.089 -0.892 RESID 41 (G): CA 45.120 45.120 45.143 -0.023 RESID 41 (G): H 8.073 8.073 8.254 -0.181 RESID 42 (V): N 120.317 120.317 116.801 3.516 RESID 42 (V): HA 4.362 4.362 4.383 -0.021 RESID 42 (V): C 176.821 176.821 175.721 1.100 RESID 42 (V): CA 62.184 62.184 61.722 0.462 RESID 42 (V): CB 33.141 33.141 31.849 1.292 RESID 42 (V): H 8.181 8.181 8.852 -0.671 RESID 43 (W): N 131.015 131.015 131.075 -0.060 RESID 43 (W): HA 5.254 5.254 4.915 0.339 RESID 43 (W): C 177.172 177.172 176.532 0.640 RESID 43 (W): CA 57.710 57.710 58.065 -0.354 RESID 43 (W): CB 29.747 29.747 30.338 -0.591 RESID 43 (W): H 9.414 9.414 8.684 0.730 RESID 44 (T): N 114.880 114.880 116.838 -1.958 RESID 44 (T): HA 4.780 4.780 4.665 0.115 RESID 44 (T): C 172.782 172.782 171.594 1.188 RESID 44 (T): CA 60.632 60.632 60.561 0.071 RESID 44 (T): CB 72.470 72.470 71.422 1.048 RESID 44 (T): H 9.290 9.290 9.047 0.243 RESID 45 (Y): N 121.269 121.269 122.715 -1.446 RESID 45 (Y): HA 5.019 5.019 4.964 0.055 RESID 45 (Y): C 173.938 173.938 173.904 0.034 RESID 45 (Y): CA 56.660 56.660 55.969 0.691 RESID 45 (Y): CB 41.092 41.092 41.307 -0.215 RESID 45 (Y): H 8.683 8.683 8.262 0.421 RESID 46 (K): N 128.474 128.474 125.676 2.798 RESID 46 (K): HA 4.329 4.329 4.260 0.069 RESID 46 (K): C 175.460 175.460 175.110 0.350 RESID 46 (K): CA 53.937 53.937 54.345 -0.408 RESID 46 (K): CB 33.854 33.854 33.793 0.061 RESID 46 (K): H 7.335 7.335 7.989 -0.654 RESID 47 (D): N 126.611 126.611 124.439 2.172 RESID 47 (D): HA 4.007 4.007 4.214 -0.207 RESID 47 (D): C 179.557 179.557 177.000 2.557 RESID 47 (D): CA 57.247 57.247 55.672 1.575 RESID 47 (D): CB 42.242 42.242 41.195 1.047 RESID 47 (D): H 8.756 8.756 8.591 0.165 RESID 48 (E): N 118.380 118.380 118.740 -0.360 RESID 48 (E): HA 4.068 4.068 4.045 0.023 RESID 48 (E): C 177.392 177.392 177.054 0.338 RESID 48 (E): CA 59.787 59.787 58.489 1.298 RESID 48 (E): CB 28.749 28.749 29.752 -1.003 RESID 48 (E): H 9.789 9.789 8.321 1.468 RESID 49 (I): N 105.619 105.619 109.625 -4.006 RESID 49 (I): HA 4.582 4.582 4.247 0.335 RESID 49 (I): C 175.943 175.943 174.400 1.543 RESID 49 (I): CA 60.145 60.145 59.583 0.562 RESID 49 (I): CB 38.108 38.108 37.694 0.414 RESID 49 (I): H 6.363 6.363 7.692 -1.329 RESID 50 (K): N 124.337 124.337 119.017 5.320 RESID 50 (K): HA 4.214 4.214 3.963 0.251 RESID 50 (K): C 174.904 174.904 175.011 -0.107 RESID 50 (K): CA 55.770 55.770 57.173 -1.403 RESID 50 (K): CB 29.234 29.234 29.484 -0.250 RESID 50 (K): H 7.842 7.842 7.367 0.475 RESID 51 (T): N 109.490 109.490 114.736 -5.246 RESID 51 (T): HA 5.672 5.672 5.125 0.547 RESID 51 (T): C 173.909 173.909 173.438 0.471 RESID 51 (T): CA 62.090 62.090 61.709 0.382 RESID 51 (T): CB 73.029 73.029 71.489 1.540 RESID 51 (T): H 7.018 7.018 7.735 -0.717 RESID 52 (F): N 130.891 130.891 127.671 3.220 RESID 52 (F): HA 5.573 5.573 5.273 0.300 RESID 52 (F): C 174.231 174.231 175.036 -0.805 RESID 52 (F): CA 57.059 57.059 57.721 -0.663 RESID 52 (F): CB 42.100 42.100 42.026 0.074 RESID 52 (F): H 10.230 10.230 9.254 0.976 RESID 53 (T): N 118.169 118.169 119.453 -1.284 RESID 53 (T): HA 5.175 5.175 4.972 0.203 RESID 53 (T): C 172.402 172.402 172.677 -0.275 RESID 53 (T): CA 61.362 61.362 61.166 0.195 RESID 53 (T): CB 70.678 70.678 71.708 -1.030 RESID 53 (T): H 9.127 9.127 9.277 -0.150 RESID 54 (V): N 124.916 124.916 125.243 -0.327 RESID 54 (V): HA 4.444 4.444 4.794 -0.350 RESID 54 (V): C 173.821 173.821 174.159 -0.338 RESID 54 (V): CA 59.469 59.469 59.291 0.178 RESID 54 (V): CB 32.849 32.849 35.040 -2.191 RESID 54 (V): H 8.492 8.492 8.328 0.164 RESID 55 (T): N 122.431 122.431 122.329 0.102 RESID 55 (T): HA 4.827 4.827 4.817 0.010 RESID 55 (T): C 173.806 173.806 174.355 -0.549 RESID 55 (T): CA 60.881 60.881 60.536 0.345 RESID 55 (T): CB 71.267 71.267 70.746 0.521 RESID 55 (T): H 8.302 8.302 8.206 0.096 N HA C CA CB H RESID 3 (Y): 2.620 -0.159 -1.223 1.851 0.636 0.746 RESID 4 (K): -0.079 0.253 -1.205 -0.266 -0.801 0.525 RESID 5 (L): 0.997 -0.341 0.285 -0.160 -2.561 -0.201 RESID 6 (I): 2.611 -0.594 0.343 1.267 -1.011 0.839 RESID 7 (L): -1.823 -0.044 -1.016 -0.560 -2.351 0.057 RESID 8 (N): 6.301 -0.324 -0.567 -1.569 -2.753 0.859 RESID 9 (L): 1.663 -0.289 0.550 -1.405 -2.790 -0.205 RESID 10 (K): 0.902 -0.559 3.502 2.982 -1.226 1.485 RESID 11 (Q): -5.201 0.408 1.342 -1.556 1.030 -0.449 RESID 12 (A): -1.045 -0.221 -1.070 1.097 0.838 -0.804 RESID 13 (K): -3.252 -0.110 0.583 0.195 0.180 -0.094 RESID 14 (E): -1.632 0.162 -1.224 -0.074 1.298 0.220 RESID 15 (E): -3.257 0.105 -0.035 0.100 1.353 -0.067 RESID 16 (A): 1.466 0.100 0.246 -1.030 0.711 0.767 RESID 17 (I): -0.031 0.155 0.819 -0.244 -0.166 0.208 RESID 18 (K): -0.145 -0.181 -1.634 0.025 3.535 0.606 RESID 19 (E): 4.663 0.483 0.331 -1.945 -0.784 0.046 RESID 20 (A): -0.608 0.403 1.828 -0.958 2.972 1.399 RESID 21 (V): -3.883 0.082 0.395 -0.283 -0.162 -0.094 RESID 22 (D): -5.022 0.114 -0.477 -1.297 1.518 -0.710 RESID 23 (A): 1.140 -1.218 0.610 1.365 -2.208 0.449 RESID 24 (G): -1.003 ----- 1.402 -0.346 ----- -0.291 RESID 25 (I): 1.543 -0.153 1.801 0.644 0.370 -0.131 RESID 26 (A): -0.302 -0.322 -1.747 0.500 -0.473 -0.691 RESID 27 (E): 0.122 -0.677 -1.370 1.020 0.705 0.757 RESID 28 (K): -2.999 -0.229 -0.084 0.736 0.459 -0.194 RESID 29 (Y): -0.478 -0.116 -0.485 0.619 -0.263 -0.389 RESID 30 (F): -0.202 0.235 0.451 -2.986 -0.655 -0.194 RESID 31 (K): 1.452 -0.485 -0.129 0.684 -0.314 0.052 RESID 32 (L): -3.796 -0.031 2.030 -0.062 -0.671 -0.685 RESID 33 (I): -0.430 -0.335 1.676 2.354 -0.179 -1.240 RESID 34 (A): -1.340 -0.252 0.151 -0.310 0.245 0.092 RESID 35 (N): -0.227 -0.398 ----- 0.339 -0.817 0.085 RESID 36 (A): -1.076 -0.070 -0.104 -0.414 -0.391 -0.143 RESID 37 (K): -0.585 -0.100 -0.773 -1.490 0.321 -1.265 RESID 38 (T): 2.080 -0.392 ----- 0.230 -2.748 0.218 RESID 39 (V): 1.865 -0.105 ----- -0.839 0.687 -0.024 RESID 40 (E): 2.943 -0.237 -0.014 -0.578 -0.817 0.367 RESID 41 (G): -0.091 ----- -0.892 -0.023 ----- -0.181 RESID 42 (V): 3.516 -0.021 1.100 0.462 1.292 -0.671 RESID 43 (W): -0.060 0.339 0.640 -0.354 -0.591 0.730 RESID 44 (T): -1.958 0.115 1.188 0.071 1.048 0.243 RESID 45 (Y): -1.446 0.055 0.034 0.691 -0.215 0.421 RESID 46 (K): 2.798 0.069 0.350 -0.408 0.061 -0.654 RESID 47 (D): 2.172 -0.207 2.557 1.575 1.047 0.165 RESID 48 (E): -0.360 0.023 0.338 1.298 -1.003 1.468 RESID 49 (I): -4.006 0.335 1.543 0.562 0.414 -1.329 RESID 50 (K): 5.320 0.251 -0.107 -1.403 -0.250 0.475 RESID 51 (T): -5.246 0.547 0.471 0.382 1.540 -0.717 RESID 52 (F): 3.220 0.300 -0.805 -0.663 0.074 0.976 RESID 53 (T): -1.284 0.203 -0.275 0.195 -1.030 -0.150 RESID 54 (V): -0.327 -0.350 -0.338 0.178 -2.191 0.164 RESID 55 (T): 0.102 0.010 -0.549 0.345 0.521 0.096 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 54 Average Difference: -0.061 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 52 Average Difference: 0.082 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 51 Average Difference: -0.200 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 54 Average Difference: -0.041 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 52 Average Difference: 0.167 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 54 Average Difference: -0.075 +/- 0.654 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 117.296 7.395 RESID 2 (T): HA 4.339 4.339 4.473 -0.134 RESID 2 (T): C 172.767 172.767 174.172 -1.405 RESID 2 (T): CA 63.395 63.395 63.552 -0.157 RESID 2 (T): CB 68.565 68.565 68.468 0.097 RESID 2 (T): H 8.893 8.893 8.437 0.456 RESID 3 (Y): N 127.529 127.529 126.904 0.625 RESID 3 (Y): HA 5.309 5.309 5.318 -0.009 RESID 3 (Y): C 174.699 174.699 175.829 -1.130 RESID 3 (Y): CA 57.699 57.699 55.884 1.815 RESID 3 (Y): CB 42.208 42.208 41.270 0.938 RESID 3 (Y): H 8.919 8.919 9.205 -0.286 RESID 4 (K): N 121.034 121.034 120.530 0.504 RESID 4 (K): HA 5.407 5.407 5.157 0.250 RESID 4 (K): C 173.089 173.089 174.384 -1.295 RESID 4 (K): CA 54.996 54.996 55.133 -0.137 RESID 4 (K): CB 35.870 35.870 36.506 -0.636 RESID 4 (K): H 8.945 8.945 8.438 0.507 RESID 5 (L): N 126.040 126.040 124.669 1.371 RESID 5 (L): HA 5.033 5.033 5.363 -0.330 RESID 5 (L): C 174.919 174.919 174.707 0.212 RESID 5 (L): CA 52.306 52.306 52.420 -0.115 RESID 5 (L): CB 43.698 43.698 46.145 -2.447 RESID 5 (L): H 8.844 8.844 9.024 -0.180 RESID 6 (I): N 126.267 126.267 123.928 2.339 RESID 6 (I): HA 4.351 4.351 4.862 -0.511 RESID 6 (I): C 174.538 174.538 174.171 0.367 RESID 6 (I): CA 60.114 60.114 58.779 1.335 RESID 6 (I): CB 38.760 38.760 39.886 -1.126 RESID 6 (I): H 9.002 9.002 8.428 0.574 RESID 7 (L): N 126.130 126.130 127.801 -1.671 RESID 7 (L): HA 4.427 4.427 4.411 0.016 RESID 7 (L): C 174.348 174.348 175.673 -1.325 RESID 7 (L): CA 53.515 53.515 54.250 -0.735 RESID 7 (L): CB 41.286 41.286 42.563 -1.277 RESID 7 (L): H 8.803 8.803 8.619 0.184 RESID 8 (N): N 125.459 125.459 122.163 3.296 RESID 8 (N): HA 5.036 5.036 5.043 -0.007 RESID 8 (N): C 174.523 174.523 173.896 0.627 RESID 8 (N): CA 51.478 51.478 52.936 -1.458 RESID 8 (N): CB 37.826 37.826 40.098 -2.272 RESID 8 (N): H 8.927 8.927 8.313 0.614 RESID 9 (L): N 121.439 121.439 120.212 1.227 RESID 9 (L): HA 4.627 4.627 4.871 -0.244 RESID 9 (L): C 177.304 177.304 176.518 0.786 RESID 9 (L): CA 53.238 53.238 52.471 0.767 RESID 9 (L): CB 41.412 41.412 43.776 -2.364 RESID 9 (L): H 7.561 7.561 7.515 0.046 RESID 10 (K): N 120.764 120.764 119.567 1.197 RESID 10 (K): HA 3.895 3.895 4.377 -0.482 RESID 10 (K): C 179.513 179.513 175.495 4.018 RESID 10 (K): CA 59.572 59.572 56.649 2.923 RESID 10 (K): CB 31.798 31.798 31.328 0.470 RESID 10 (K): H 9.118 9.118 8.639 0.478 RESID 11 (Q): N 113.281 113.281 116.908 -3.627 RESID 11 (Q): HA 4.319 4.319 4.402 -0.083 RESID 11 (Q): C 175.431 175.431 174.757 0.674 RESID 11 (Q): CA 55.830 55.830 56.255 -0.425 RESID 11 (Q): CB 29.193 29.193 30.805 -1.612 RESID 11 (Q): H 8.502 8.502 7.659 0.843 RESID 12 (A): N 119.764 119.764 120.664 -0.900 RESID 12 (A): HA 4.346 4.346 4.540 -0.194 RESID 12 (A): C 174.319 174.319 174.781 -0.462 RESID 12 (A): CA 52.243 52.243 51.790 0.453 RESID 12 (A): CB 21.442 21.442 20.343 1.099 RESID 12 (A): H 7.012 7.012 7.907 -0.895 RESID 13 (K): N 120.817 120.817 119.191 1.626 RESID 13 (K): HA 5.265 5.265 5.409 -0.144 RESID 13 (K): C 176.367 176.367 175.571 0.796 RESID 13 (K): CA 55.065 55.065 54.566 0.499 RESID 13 (K): CB 33.613 33.613 34.177 -0.564 RESID 13 (K): H 8.243 8.243 8.148 0.095 RESID 14 (E): N 123.440 123.440 121.648 1.792 RESID 14 (E): HA 4.749 4.749 4.668 0.081 RESID 14 (E): C 174.011 174.011 174.627 -0.616 RESID 14 (E): CA 54.677 54.677 55.279 -0.602 RESID 14 (E): CB 34.283 34.283 34.166 0.117 RESID 14 (E): H 8.546 8.546 8.305 0.241 RESID 15 (E): N 119.930 119.930 120.428 -0.498 RESID 15 (E): HA 5.497 5.497 5.500 -0.003 RESID 15 (E): C 175.460 175.460 175.154 0.306 RESID 15 (E): CA 54.509 54.509 54.294 0.214 RESID 15 (E): CB 34.081 34.081 33.581 0.500 RESID 15 (E): H 8.597 8.597 8.540 0.057 RESID 16 (A): N 124.293 124.293 121.848 2.445 RESID 16 (A): HA 4.861 4.861 4.744 0.117 RESID 16 (A): C 174.919 174.919 174.685 0.234 RESID 16 (A): CA 51.036 51.036 52.173 -1.137 RESID 16 (A): CB 22.555 22.555 21.828 0.727 RESID 16 (A): H 8.985 8.985 8.268 0.717 RESID 17 (I): N 116.494 116.494 117.729 -1.235 RESID 17 (I): HA 5.548 5.548 5.602 -0.054 RESID 17 (I): C 175.694 175.694 174.568 1.126 RESID 17 (I): CA 59.573 59.573 59.311 0.262 RESID 17 (I): CB 42.149 42.149 41.773 0.376 RESID 17 (I): H 8.591 8.591 8.377 0.214 RESID 18 (K): N 123.297 123.297 123.978 -0.681 RESID 18 (K): HA 4.385 4.385 4.629 -0.244 RESID 18 (K): C 173.792 173.792 175.035 -1.243 RESID 18 (K): CA 54.872 54.872 54.523 0.349 RESID 18 (K): CB 37.071 37.071 34.922 2.150 RESID 18 (K): H 9.090 9.090 8.485 0.606 RESID 19 (E): N 129.931 129.931 123.644 6.287 RESID 19 (E): HA 5.048 5.048 5.117 -0.069 RESID 19 (E): C 175.972 175.972 175.385 0.587 RESID 19 (E): CA 54.989 54.989 55.539 -0.550 RESID 19 (E): CB 29.279 29.279 30.736 -1.457 RESID 19 (E): H 8.763 8.763 8.717 0.046 RESID 20 (A): N 127.472 127.472 128.487 -1.015 RESID 20 (A): HA 4.797 4.797 4.358 0.439 RESID 20 (A): C 177.714 177.714 175.649 2.065 RESID 20 (A): CA 50.658 50.658 52.029 -1.371 RESID 20 (A): CB 23.421 23.421 20.235 3.186 RESID 20 (A): H 9.331 9.331 8.161 1.170 RESID 21 (V): N 115.345 115.345 119.830 -4.485 RESID 21 (V): HA 4.157 4.157 3.966 0.191 RESID 21 (V): C 176.075 176.075 175.324 0.751 RESID 21 (V): CA 63.479 63.479 64.147 -0.668 RESID 21 (V): CB 31.962 31.962 32.104 -0.142 RESID 21 (V): H 8.511 8.511 8.471 0.040 RESID 22 (D): N 114.505 114.505 120.675 -6.170 RESID 22 (D): HA 4.838 4.838 4.650 0.188 RESID 22 (D): C 174.889 174.889 176.537 -1.648 RESID 22 (D): CA 52.694 52.694 53.667 -0.973 RESID 22 (D): CB 42.898 42.898 39.662 3.236 RESID 22 (D): H 7.085 7.085 8.292 -1.207 RESID 23 (A): N 121.563 121.563 127.370 -5.807 RESID 23 (A): HA 3.046 3.046 3.916 -0.870 RESID 23 (A): C 179.499 179.499 178.852 0.647 RESID 23 (A): CA 54.523 54.523 55.141 -0.618 RESID 23 (A): CB 17.516 17.516 19.230 -1.714 RESID 23 (A): H 8.509 8.509 7.829 0.680 RESID 24 (G): N 108.327 108.327 106.558 1.769 RESID 24 (G): C 177.289 177.289 176.314 0.975 RESID 24 (G): CA 46.771 46.771 46.642 0.129 RESID 24 (G): H 8.475 8.475 8.164 0.311 RESID 25 (I): N 123.383 123.383 121.478 1.905 RESID 25 (I): HA 3.593 3.593 3.705 -0.112 RESID 25 (I): C 179.565 179.565 177.626 1.939 RESID 25 (I): CA 63.226 63.226 62.683 0.543 RESID 25 (I): CB 37.214 37.214 36.791 0.423 RESID 25 (I): H 7.679 7.679 8.510 -0.831 RESID 26 (A): N 121.602 121.602 121.780 -0.178 RESID 26 (A): HA 3.211 3.211 3.554 -0.343 RESID 26 (A): C 176.923 176.923 178.835 -1.912 RESID 26 (A): CA 55.334 55.334 54.820 0.514 RESID 26 (A): CB 17.151 17.151 17.631 -0.480 RESID 26 (A): H 6.773 6.773 7.372 -0.599 RESID 27 (E): N 117.669 117.669 117.407 0.262 RESID 27 (E): HA 2.800 2.800 3.518 -0.718 RESID 27 (E): C 177.392 177.392 178.871 -1.479 RESID 27 (E): CA 60.080 60.080 59.001 1.079 RESID 27 (E): CB 29.227 29.227 28.634 0.593 RESID 27 (E): H 8.453 8.453 7.796 0.657 RESID 28 (K): N 116.180 116.180 119.382 -3.202 RESID 28 (K): HA 3.635 3.635 3.893 -0.258 RESID 28 (K): C 179.089 179.089 179.047 0.042 RESID 28 (K): CA 59.669 59.669 58.844 0.825 RESID 28 (K): CB 32.317 32.317 31.874 0.443 RESID 28 (K): H 7.206 7.206 7.401 -0.195 RESID 29 (Y): N 119.446 119.446 119.720 -0.274 RESID 29 (Y): HA 4.151 4.151 4.326 -0.175 RESID 29 (Y): C 177.699 177.699 178.249 -0.550 RESID 29 (Y): CA 60.943 60.943 60.447 0.496 RESID 29 (Y): CB 37.999 37.999 38.189 -0.190 RESID 29 (Y): H 6.970 6.970 7.100 -0.130 RESID 30 (F): N 118.833 118.833 119.023 -0.190 RESID 30 (F): HA 4.484 4.484 4.321 0.163 RESID 30 (F): C 178.665 178.665 178.165 0.500 RESID 30 (F): CA 57.095 57.095 60.035 -2.940 RESID 30 (F): CB 37.691 37.691 38.391 -0.699 RESID 30 (F): H 8.697 8.697 9.116 -0.419 RESID 31 (K): N 121.569 121.569 119.991 1.578 RESID 31 (K): HA 4.023 4.023 4.654 -0.631 RESID 31 (K): C 178.943 178.943 178.834 0.109 RESID 31 (K): CA 59.745 59.745 58.876 0.869 RESID 31 (K): CB 31.669 31.669 32.066 -0.396 RESID 31 (K): H 8.823 8.823 8.332 0.491 RESID 32 (L): N 118.752 118.752 122.691 -3.939 RESID 32 (L): HA 4.059 4.059 4.088 -0.029 RESID 32 (L): C 180.904 180.904 179.002 1.902 RESID 32 (L): CA 57.861 57.861 58.144 -0.283 RESID 32 (L): CB 41.272 41.272 42.098 -0.826 RESID 32 (L): H 7.066 7.066 7.901 -0.835 RESID 33 (I): N 118.948 118.948 119.268 -0.320 RESID 33 (I): HA 3.746 3.746 4.049 -0.303 RESID 33 (I): C 178.767 178.767 177.021 1.746 RESID 33 (I): CA 63.749 63.749 61.529 2.220 RESID 33 (I): CB 37.561 37.561 37.698 -0.137 RESID 33 (I): H 7.246 7.246 8.624 -1.378 RESID 34 (A): N 121.262 121.262 123.318 -2.056 RESID 34 (A): HA 3.853 3.853 4.039 -0.186 RESID 34 (A): C 179.674 179.674 179.384 0.290 RESID 34 (A): CA 55.064 55.064 55.726 -0.662 RESID 34 (A): CB 18.662 18.662 18.295 0.367 RESID 34 (A): H 8.489 8.489 8.103 0.386 RESID 35 (N): N 116.229 116.229 117.225 -0.996 RESID 35 (N): HA 4.564 4.564 4.777 -0.213 RESID 35 (N): CA 55.298 55.298 55.170 0.128 RESID 35 (N): CB 38.224 38.224 38.402 -0.178 RESID 35 (N): H 8.400 8.400 8.257 0.143 RESID 36 (A): N 120.518 120.518 122.033 -1.515 RESID 36 (A): HA 4.215 4.215 4.247 -0.032 RESID 36 (A): C 178.811 178.811 179.026 -0.215 RESID 36 (A): CA 53.755 53.755 53.979 -0.224 RESID 36 (A): CB 19.006 19.006 19.390 -0.384 RESID 36 (A): H 7.513 7.513 7.618 -0.105 RESID 37 (K): N 116.281 116.281 117.903 -1.622 RESID 37 (K): HA 4.329 4.329 4.296 0.033 RESID 37 (K): C 175.870 175.870 177.591 -1.721 RESID 37 (K): CA 56.065 56.065 58.197 -2.132 RESID 37 (K): CB 33.971 33.971 33.449 0.522 RESID 37 (K): H 7.515 7.515 8.590 -1.075 RESID 38 (T): N 113.670 113.670 112.085 1.585 RESID 38 (T): HA 4.266 4.266 4.599 -0.333 RESID 38 (T): CA 61.281 61.281 59.999 1.282 RESID 38 (T): CB 69.124 69.124 71.187 -2.063 RESID 38 (T): H 7.989 7.989 8.156 -0.167 RESID 39 (V): N 120.752 120.752 119.338 1.414 RESID 39 (V): HA 4.244 4.244 4.388 -0.144 RESID 39 (V): CA 62.307 62.307 63.297 -0.990 RESID 39 (V): CB 32.795 32.795 32.026 0.769 RESID 39 (V): H 8.276 8.276 8.580 -0.304 RESID 40 (E): N 124.272 124.272 121.297 2.975 RESID 40 (E): HA 4.559 4.559 4.543 0.016 RESID 40 (E): C 175.489 175.489 174.443 1.046 RESID 40 (E): CA 55.265 55.265 56.418 -1.153 RESID 40 (E): CB 30.554 30.554 31.944 -1.390 RESID 40 (E): H 8.634 8.634 8.378 0.256 RESID 41 (G): N 107.742 107.742 109.668 -1.926 RESID 41 (G): C 172.197 172.197 173.246 -1.049 RESID 41 (G): CA 45.120 45.120 44.909 0.211 RESID 41 (G): H 8.073 8.073 8.174 -0.101 RESID 42 (V): N 120.317 120.317 119.312 1.005 RESID 42 (V): HA 4.362 4.362 4.267 0.095 RESID 42 (V): C 176.821 176.821 175.633 1.188 RESID 42 (V): CA 62.184 62.184 62.231 -0.048 RESID 42 (V): CB 33.141 33.141 32.239 0.902 RESID 42 (V): H 8.181 8.181 8.870 -0.689 RESID 43 (W): N 131.015 131.015 130.667 0.348 RESID 43 (W): HA 5.254 5.254 4.885 0.369 RESID 43 (W): C 177.172 177.172 176.446 0.726 RESID 43 (W): CA 57.710 57.710 57.788 -0.078 RESID 43 (W): CB 29.747 29.747 30.721 -0.974 RESID 43 (W): H 9.414 9.414 8.854 0.560 RESID 44 (T): N 114.880 114.880 115.967 -1.087 RESID 44 (T): HA 4.780 4.780 4.747 0.033 RESID 44 (T): C 172.782 172.782 171.567 1.215 RESID 44 (T): CA 60.632 60.632 60.525 0.107 RESID 44 (T): CB 72.470 72.470 71.744 0.726 RESID 44 (T): H 9.290 9.290 9.185 0.105 RESID 45 (Y): N 121.269 121.269 122.707 -1.438 RESID 45 (Y): HA 5.019 5.019 4.721 0.298 RESID 45 (Y): C 173.938 173.938 173.454 0.484 RESID 45 (Y): CA 56.660 56.660 56.261 0.399 RESID 45 (Y): CB 41.092 41.092 41.199 -0.107 RESID 45 (Y): H 8.683 8.683 8.433 0.250 RESID 46 (K): N 128.474 128.474 125.161 3.313 RESID 46 (K): HA 4.329 4.329 4.178 0.151 RESID 46 (K): C 175.460 175.460 175.052 0.408 RESID 46 (K): CA 53.937 53.937 54.510 -0.572 RESID 46 (K): CB 33.854 33.854 33.984 -0.130 RESID 46 (K): H 7.335 7.335 8.429 -1.094 RESID 47 (D): N 126.611 126.611 124.199 2.412 RESID 47 (D): HA 4.007 4.007 4.346 -0.339 RESID 47 (D): C 179.557 179.557 177.687 1.870 RESID 47 (D): CA 57.247 57.247 55.426 1.821 RESID 47 (D): CB 42.242 42.242 40.831 1.411 RESID 47 (D): H 8.756 8.756 8.661 0.095 RESID 48 (E): N 118.380 118.380 120.073 -1.693 RESID 48 (E): HA 4.068 4.068 4.056 0.012 RESID 48 (E): C 177.392 177.392 176.653 0.739 RESID 48 (E): CA 59.787 59.787 58.726 1.061 RESID 48 (E): CB 28.749 28.749 29.642 -0.893 RESID 48 (E): H 9.789 9.789 8.731 1.058 RESID 49 (I): N 105.619 105.619 108.784 -3.165 RESID 49 (I): HA 4.582 4.582 4.368 0.214 RESID 49 (I): C 175.943 175.943 174.605 1.338 RESID 49 (I): CA 60.145 60.145 59.260 0.885 RESID 49 (I): CB 38.108 38.108 37.947 0.161 RESID 49 (I): H 6.363 6.363 7.415 -1.052 RESID 50 (K): N 124.337 124.337 119.715 4.622 RESID 50 (K): HA 4.214 4.214 3.995 0.219 RESID 50 (K): C 174.904 174.904 175.234 -0.330 RESID 50 (K): CA 55.770 55.770 57.160 -1.390 RESID 50 (K): CB 29.234 29.234 29.339 -0.105 RESID 50 (K): H 7.842 7.842 7.402 0.440 RESID 51 (T): N 109.490 109.490 115.557 -6.067 RESID 51 (T): HA 5.672 5.672 5.112 0.560 RESID 51 (T): C 173.909 173.909 173.391 0.518 RESID 51 (T): CA 62.090 62.090 62.228 -0.138 RESID 51 (T): CB 73.029 73.029 72.203 0.826 RESID 51 (T): H 7.018 7.018 7.999 -0.981 RESID 52 (F): N 130.891 130.891 127.628 3.263 RESID 52 (F): HA 5.573 5.573 5.176 0.397 RESID 52 (F): C 174.231 174.231 174.962 -0.731 RESID 52 (F): CA 57.059 57.059 58.043 -0.984 RESID 52 (F): CB 42.100 42.100 41.976 0.124 RESID 52 (F): H 10.230 10.230 9.333 0.897 RESID 53 (T): N 118.169 118.169 119.473 -1.304 RESID 53 (T): HA 5.175 5.175 4.959 0.216 RESID 53 (T): C 172.402 172.402 172.491 -0.089 RESID 53 (T): CA 61.362 61.362 61.397 -0.035 RESID 53 (T): CB 70.678 70.678 72.148 -1.470 RESID 53 (T): H 9.127 9.127 9.245 -0.118 RESID 54 (V): N 124.916 124.916 125.891 -0.975 RESID 54 (V): HA 4.444 4.444 4.803 -0.358 RESID 54 (V): C 173.821 173.821 174.012 -0.191 RESID 54 (V): CA 59.469 59.469 59.481 -0.012 RESID 54 (V): CB 32.849 32.849 34.718 -1.869 RESID 54 (V): H 8.492 8.492 8.426 0.066 RESID 55 (T): N 122.431 122.431 124.985 -2.554 RESID 55 (T): HA 4.827 4.827 4.791 0.036 RESID 55 (T): C 173.806 173.806 173.081 0.725 RESID 55 (T): CA 60.881 60.881 61.268 -0.387 RESID 55 (T): CB 71.267 71.267 70.482 0.785 RESID 55 (T): H 8.302 8.302 9.017 -0.715 N HA C CA CB H RESID 3 (Y): 0.625 -0.009 -1.130 1.815 0.938 -0.286 RESID 4 (K): 0.504 0.250 -1.295 -0.137 -0.636 0.507 RESID 5 (L): 1.371 -0.330 0.212 -0.115 -2.447 -0.180 RESID 6 (I): 2.339 -0.511 0.367 1.335 -1.126 0.574 RESID 7 (L): -1.671 0.016 -1.325 -0.735 -1.277 0.184 RESID 8 (N): 3.296 -0.007 0.627 -1.458 -2.272 0.614 RESID 9 (L): 1.227 -0.244 0.786 0.767 -2.364 0.046 RESID 10 (K): 1.197 -0.482 4.018 2.923 0.470 0.478 RESID 11 (Q): -3.627 -0.083 0.674 -0.425 -1.612 0.843 RESID 12 (A): -0.900 -0.194 -0.462 0.453 1.099 -0.895 RESID 13 (K): 1.626 -0.144 0.796 0.499 -0.564 0.095 RESID 14 (E): 1.792 0.081 -0.616 -0.602 0.117 0.241 RESID 15 (E): -0.498 -0.003 0.306 0.214 0.500 0.057 RESID 16 (A): 2.445 0.117 0.234 -1.137 0.727 0.717 RESID 17 (I): -1.235 -0.054 1.126 0.262 0.376 0.214 RESID 18 (K): -0.681 -0.244 -1.243 0.349 2.150 0.606 RESID 19 (E): 6.287 -0.069 0.587 -0.550 -1.457 0.046 RESID 20 (A): -1.015 0.439 2.065 -1.371 3.186 1.170 RESID 21 (V): -4.485 0.191 0.751 -0.668 -0.142 0.040 RESID 22 (D): -6.170 0.188 -1.648 -0.973 3.236 -1.207 RESID 23 (A): -5.807 -0.870 0.647 -0.618 -1.714 0.680 RESID 24 (G): 1.769 ----- 0.975 0.129 ----- 0.311 RESID 25 (I): 1.905 -0.112 1.939 0.543 0.423 -0.831 RESID 26 (A): -0.178 -0.343 -1.912 0.514 -0.480 -0.599 RESID 27 (E): 0.262 -0.718 -1.479 1.079 0.593 0.657 RESID 28 (K): -3.202 -0.258 0.042 0.825 0.443 -0.195 RESID 29 (Y): -0.274 -0.175 -0.550 0.496 -0.190 -0.130 RESID 30 (F): -0.190 0.163 0.500 -2.940 -0.699 -0.419 RESID 31 (K): 1.578 -0.631 0.109 0.869 -0.396 0.491 RESID 32 (L): -3.939 -0.029 1.902 -0.283 -0.826 -0.835 RESID 33 (I): -0.320 -0.303 1.746 2.220 -0.137 -1.378 RESID 34 (A): -2.056 -0.186 0.290 -0.662 0.367 0.386 RESID 35 (N): -0.996 -0.213 ----- 0.128 -0.178 0.143 RESID 36 (A): -1.515 -0.032 -0.215 -0.224 -0.384 -0.105 RESID 37 (K): -1.622 0.033 -1.721 -2.132 0.522 -1.075 RESID 38 (T): 1.585 -0.333 ----- 1.282 -2.063 -0.167 RESID 39 (V): 1.414 -0.144 ----- -0.990 0.769 -0.304 RESID 40 (E): 2.975 0.016 1.046 -1.153 -1.390 0.256 RESID 41 (G): -1.926 ----- -1.049 0.211 ----- -0.101 RESID 42 (V): 1.005 0.095 1.188 -0.048 0.902 -0.689 RESID 43 (W): 0.348 0.369 0.726 -0.078 -0.974 0.560 RESID 44 (T): -1.087 0.033 1.215 0.107 0.726 0.105 RESID 45 (Y): -1.438 0.298 0.484 0.399 -0.107 0.250 RESID 46 (K): 3.313 0.151 0.408 -0.572 -0.130 -1.094 RESID 47 (D): 2.412 -0.339 1.870 1.821 1.411 0.095 RESID 48 (E): -1.693 0.012 0.739 1.061 -0.893 1.058 RESID 49 (I): -3.165 0.214 1.338 0.885 0.161 -1.052 RESID 50 (K): 4.622 0.219 -0.330 -1.390 -0.105 0.440 RESID 51 (T): -6.067 0.560 0.518 -0.138 0.826 -0.981 RESID 52 (F): 3.263 0.397 -0.731 -0.984 0.124 0.897 RESID 53 (T): -1.304 0.216 -0.089 -0.035 -1.470 -0.118 RESID 54 (V): -0.975 -0.358 -0.191 -0.012 -1.869 0.066 RESID 55 (T): -2.554 0.036 0.725 -0.387 0.785 -0.715 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 54 Average Difference: 0.075 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 52 Average Difference: 0.067 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 51 Average Difference: -0.266 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 54 Average Difference: -0.004 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 52 Average Difference: 0.134 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 54 Average Difference: 0.001 +/- 0.619 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 119.893 4.798 RESID 2 (T): HA 4.339 4.339 4.743 -0.404 RESID 2 (T): C 172.767 172.767 174.019 -1.252 RESID 2 (T): CA 63.395 63.395 62.774 0.621 RESID 2 (T): CB 68.565 68.565 69.569 -1.004 RESID 2 (T): H 8.893 8.893 8.558 0.335 RESID 3 (Y): N 127.529 127.529 126.099 1.430 RESID 3 (Y): HA 5.309 5.309 5.130 0.179 RESID 3 (Y): C 174.699 174.699 175.331 -0.632 RESID 3 (Y): CA 57.699 57.699 56.147 1.552 RESID 3 (Y): CB 42.208 42.208 42.162 0.046 RESID 3 (Y): H 8.919 8.919 9.386 -0.467 RESID 4 (K): N 121.034 121.034 120.682 0.352 RESID 4 (K): HA 5.407 5.407 5.147 0.260 RESID 4 (K): C 173.089 173.089 174.257 -1.168 RESID 4 (K): CA 54.996 54.996 55.097 -0.101 RESID 4 (K): CB 35.870 35.870 36.549 -0.679 RESID 4 (K): H 8.945 8.945 8.456 0.489 RESID 5 (L): N 126.040 126.040 125.261 0.779 RESID 5 (L): HA 5.033 5.033 5.332 -0.299 RESID 5 (L): C 174.919 174.919 174.624 0.295 RESID 5 (L): CA 52.306 52.306 52.401 -0.095 RESID 5 (L): CB 43.698 43.698 46.118 -2.420 RESID 5 (L): H 8.844 8.844 9.041 -0.197 RESID 6 (I): N 126.267 126.267 123.779 2.488 RESID 6 (I): HA 4.351 4.351 4.746 -0.395 RESID 6 (I): C 174.538 174.538 174.118 0.420 RESID 6 (I): CA 60.114 60.114 58.769 1.345 RESID 6 (I): CB 38.760 38.760 39.674 -0.914 RESID 6 (I): H 9.002 9.002 8.560 0.442 RESID 7 (L): N 126.130 126.130 127.979 -1.849 RESID 7 (L): HA 4.427 4.427 4.442 -0.015 RESID 7 (L): C 174.348 174.348 175.742 -1.394 RESID 7 (L): CA 53.515 53.515 54.170 -0.655 RESID 7 (L): CB 41.286 41.286 42.855 -1.569 RESID 7 (L): H 8.803 8.803 8.826 -0.023 RESID 8 (N): N 125.459 125.459 122.240 3.219 RESID 8 (N): HA 5.036 5.036 5.016 0.020 RESID 8 (N): C 174.523 174.523 173.578 0.945 RESID 8 (N): CA 51.478 51.478 52.983 -1.505 RESID 8 (N): CB 37.826 37.826 40.263 -2.437 RESID 8 (N): H 8.927 8.927 8.544 0.383 RESID 9 (L): N 121.439 121.439 119.161 2.278 RESID 9 (L): HA 4.627 4.627 4.856 -0.229 RESID 9 (L): C 177.304 177.304 176.277 1.027 RESID 9 (L): CA 53.238 53.238 52.416 0.822 RESID 9 (L): CB 41.412 41.412 44.845 -3.433 RESID 9 (L): H 7.561 7.561 7.506 0.055 RESID 10 (K): N 120.764 120.764 121.095 -0.331 RESID 10 (K): HA 3.895 3.895 4.159 -0.264 RESID 10 (K): C 179.513 179.513 175.715 3.798 RESID 10 (K): CA 59.572 59.572 57.765 1.807 RESID 10 (K): CB 31.798 31.798 30.188 1.611 RESID 10 (K): H 9.118 9.118 8.929 0.189 RESID 11 (Q): N 113.281 113.281 119.276 -5.995 RESID 11 (Q): HA 4.319 4.319 4.333 -0.014 RESID 11 (Q): C 175.431 175.431 174.367 1.064 RESID 11 (Q): CA 55.830 55.830 55.987 -0.157 RESID 11 (Q): CB 29.193 29.193 30.408 -1.215 RESID 11 (Q): H 8.502 8.502 8.682 -0.180 RESID 12 (A): N 119.764 119.764 121.660 -1.896 RESID 12 (A): HA 4.346 4.346 4.662 -0.316 RESID 12 (A): C 174.319 174.319 174.930 -0.611 RESID 12 (A): CA 52.243 52.243 51.516 0.727 RESID 12 (A): CB 21.442 21.442 20.756 0.686 RESID 12 (A): H 7.012 7.012 7.815 -0.803 RESID 13 (K): N 120.817 120.817 119.413 1.404 RESID 13 (K): HA 5.265 5.265 5.355 -0.090 RESID 13 (K): C 176.367 176.367 175.478 0.889 RESID 13 (K): CA 55.065 55.065 54.779 0.286 RESID 13 (K): CB 33.613 33.613 34.579 -0.966 RESID 13 (K): H 8.243 8.243 8.258 -0.015 RESID 14 (E): N 123.440 123.440 120.508 2.932 RESID 14 (E): HA 4.749 4.749 4.635 0.114 RESID 14 (E): C 174.011 174.011 174.398 -0.387 RESID 14 (E): CA 54.677 54.677 55.322 -0.645 RESID 14 (E): CB 34.283 34.283 33.901 0.382 RESID 14 (E): H 8.546 8.546 8.454 0.092 RESID 15 (E): N 119.930 119.930 121.101 -1.171 RESID 15 (E): HA 5.497 5.497 5.512 -0.015 RESID 15 (E): C 175.460 175.460 175.465 -0.005 RESID 15 (E): CA 54.509 54.509 54.688 -0.179 RESID 15 (E): CB 34.081 34.081 32.861 1.220 RESID 15 (E): H 8.597 8.597 8.616 -0.019 RESID 16 (A): N 124.293 124.293 122.122 2.171 RESID 16 (A): HA 4.861 4.861 4.690 0.171 RESID 16 (A): C 174.919 174.919 174.664 0.255 RESID 16 (A): CA 51.036 51.036 51.699 -0.663 RESID 16 (A): CB 22.555 22.555 21.621 0.934 RESID 16 (A): H 8.985 8.985 8.153 0.832 RESID 17 (I): N 116.494 116.494 117.518 -1.024 RESID 17 (I): HA 5.548 5.548 5.513 0.035 RESID 17 (I): C 175.694 175.694 174.943 0.751 RESID 17 (I): CA 59.573 59.573 59.248 0.325 RESID 17 (I): CB 42.149 42.149 41.953 0.196 RESID 17 (I): H 8.591 8.591 8.379 0.212 RESID 18 (K): N 123.297 123.297 124.420 -1.123 RESID 18 (K): HA 4.385 4.385 4.640 -0.255 RESID 18 (K): C 173.792 173.792 175.107 -1.315 RESID 18 (K): CA 54.872 54.872 54.327 0.546 RESID 18 (K): CB 37.071 37.071 35.115 1.956 RESID 18 (K): H 9.090 9.090 8.460 0.630 RESID 19 (E): N 129.931 129.931 123.611 6.320 RESID 19 (E): HA 5.048 5.048 5.268 -0.220 RESID 19 (E): C 175.972 175.972 175.408 0.564 RESID 19 (E): CA 54.989 54.989 55.536 -0.547 RESID 19 (E): CB 29.279 29.279 30.670 -1.391 RESID 19 (E): H 8.763 8.763 8.763 -0.000 RESID 20 (A): N 127.472 127.472 128.543 -1.071 RESID 20 (A): HA 4.797 4.797 4.631 0.166 RESID 20 (A): C 177.714 177.714 176.253 1.461 RESID 20 (A): CA 50.658 50.658 51.309 -0.651 RESID 20 (A): CB 23.421 23.421 20.559 2.861 RESID 20 (A): H 9.331 9.331 7.968 1.363 RESID 21 (V): N 115.345 115.345 119.145 -3.800 RESID 21 (V): HA 4.157 4.157 3.998 0.159 RESID 21 (V): C 176.075 176.075 175.636 0.439 RESID 21 (V): CA 63.479 63.479 64.591 -1.112 RESID 21 (V): CB 31.962 31.962 32.274 -0.312 RESID 21 (V): H 8.511 8.511 8.347 0.164 RESID 22 (D): N 114.505 114.505 117.285 -2.780 RESID 22 (D): HA 4.838 4.838 4.790 0.048 RESID 22 (D): C 174.889 174.889 176.622 -1.733 RESID 22 (D): CA 52.694 52.694 53.361 -0.667 RESID 22 (D): CB 42.898 42.898 42.199 0.699 RESID 22 (D): H 7.085 7.085 7.631 -0.546 RESID 23 (A): N 121.563 121.563 120.993 0.570 RESID 23 (A): HA 3.046 3.046 4.453 -1.407 RESID 23 (A): C 179.499 179.499 178.470 1.029 RESID 23 (A): CA 54.523 54.523 53.321 1.202 RESID 23 (A): CB 17.516 17.516 20.172 -2.656 RESID 23 (A): H 8.509 8.509 8.265 0.244 RESID 24 (G): N 108.327 108.327 108.693 -0.366 RESID 24 (G): C 177.289 177.289 175.553 1.736 RESID 24 (G): CA 46.771 46.771 47.187 -0.416 RESID 24 (G): H 8.475 8.475 8.220 0.255 RESID 25 (I): N 123.383 123.383 121.711 1.672 RESID 25 (I): HA 3.593 3.593 3.714 -0.121 RESID 25 (I): C 179.565 179.565 177.919 1.646 RESID 25 (I): CA 63.226 63.226 62.814 0.412 RESID 25 (I): CB 37.214 37.214 36.895 0.319 RESID 25 (I): H 7.679 7.679 7.847 -0.168 RESID 26 (A): N 121.602 121.602 121.684 -0.082 RESID 26 (A): HA 3.211 3.211 3.535 -0.324 RESID 26 (A): C 176.923 176.923 178.802 -1.879 RESID 26 (A): CA 55.334 55.334 54.783 0.551 RESID 26 (A): CB 17.151 17.151 17.604 -0.453 RESID 26 (A): H 6.773 6.773 7.274 -0.501 RESID 27 (E): N 117.669 117.669 117.536 0.133 RESID 27 (E): HA 2.800 2.800 3.455 -0.655 RESID 27 (E): C 177.392 177.392 178.910 -1.518 RESID 27 (E): CA 60.080 60.080 59.011 1.069 RESID 27 (E): CB 29.227 29.227 28.612 0.615 RESID 27 (E): H 8.453 8.453 7.808 0.645 RESID 28 (K): N 116.180 116.180 119.146 -2.966 RESID 28 (K): HA 3.635 3.635 3.914 -0.279 RESID 28 (K): C 179.089 179.089 179.024 0.065 RESID 28 (K): CA 59.669 59.669 58.710 0.959 RESID 28 (K): CB 32.317 32.317 31.917 0.400 RESID 28 (K): H 7.206 7.206 7.370 -0.164 RESID 29 (Y): N 119.446 119.446 119.968 -0.522 RESID 29 (Y): HA 4.151 4.151 4.302 -0.151 RESID 29 (Y): C 177.699 177.699 178.274 -0.575 RESID 29 (Y): CA 60.943 60.943 60.418 0.525 RESID 29 (Y): CB 37.999 37.999 38.284 -0.285 RESID 29 (Y): H 6.970 6.970 7.443 -0.473 RESID 30 (F): N 118.833 118.833 118.804 0.029 RESID 30 (F): HA 4.484 4.484 4.312 0.172 RESID 30 (F): C 178.665 178.665 178.130 0.535 RESID 30 (F): CA 57.095 57.095 60.028 -2.933 RESID 30 (F): CB 37.691 37.691 38.333 -0.642 RESID 30 (F): H 8.697 8.697 9.141 -0.444 RESID 31 (K): N 121.569 121.569 120.014 1.555 RESID 31 (K): HA 4.023 4.023 4.687 -0.664 RESID 31 (K): C 178.943 178.943 178.737 0.206 RESID 31 (K): CA 59.745 59.745 58.859 0.886 RESID 31 (K): CB 31.669 31.669 32.181 -0.512 RESID 31 (K): H 8.823 8.823 8.191 0.632 RESID 32 (L): N 118.752 118.752 122.676 -3.924 RESID 32 (L): HA 4.059 4.059 4.115 -0.056 RESID 32 (L): C 180.904 180.904 178.815 2.089 RESID 32 (L): CA 57.861 57.861 57.890 -0.029 RESID 32 (L): CB 41.272 41.272 41.970 -0.698 RESID 32 (L): H 7.066 7.066 7.880 -0.814 RESID 33 (I): N 118.948 118.948 119.445 -0.497 RESID 33 (I): HA 3.746 3.746 4.066 -0.320 RESID 33 (I): C 178.767 178.767 176.966 1.801 RESID 33 (I): CA 63.749 63.749 61.478 2.271 RESID 33 (I): CB 37.561 37.561 37.647 -0.086 RESID 33 (I): H 7.246 7.246 8.681 -1.435 RESID 34 (A): N 121.262 121.262 123.231 -1.969 RESID 34 (A): HA 3.853 3.853 4.095 -0.242 RESID 34 (A): C 179.674 179.674 179.783 -0.109 RESID 34 (A): CA 55.064 55.064 55.258 -0.194 RESID 34 (A): CB 18.662 18.662 18.346 0.316 RESID 34 (A): H 8.489 8.489 8.028 0.461 RESID 35 (N): N 116.229 116.229 116.128 0.101 RESID 35 (N): HA 4.564 4.564 4.873 -0.309 RESID 35 (N): CA 55.298 55.298 55.332 -0.034 RESID 35 (N): CB 38.224 38.224 39.153 -0.929 RESID 35 (N): H 8.400 8.400 8.058 0.342 RESID 36 (A): N 120.518 120.518 122.237 -1.719 RESID 36 (A): HA 4.215 4.215 4.233 -0.018 RESID 36 (A): C 178.811 178.811 178.865 -0.054 RESID 36 (A): CA 53.755 53.755 54.392 -0.637 RESID 36 (A): CB 19.006 19.006 19.378 -0.372 RESID 36 (A): H 7.513 7.513 7.679 -0.166 RESID 37 (K): N 116.281 116.281 116.775 -0.494 RESID 37 (K): HA 4.329 4.329 4.453 -0.124 RESID 37 (K): C 175.870 175.870 176.785 -0.915 RESID 37 (K): CA 56.065 56.065 57.449 -1.383 RESID 37 (K): CB 33.971 33.971 33.622 0.349 RESID 37 (K): H 7.515 7.515 8.790 -1.275 RESID 38 (T): N 113.670 113.670 113.175 0.495 RESID 38 (T): HA 4.266 4.266 4.658 -0.392 RESID 38 (T): CA 61.281 61.281 60.489 0.792 RESID 38 (T): CB 69.124 69.124 71.241 -2.117 RESID 38 (T): H 7.989 7.989 7.943 0.046 RESID 39 (V): N 120.752 120.752 115.913 4.839 RESID 39 (V): HA 4.244 4.244 4.611 -0.367 RESID 39 (V): CA 62.307 62.307 61.435 0.872 RESID 39 (V): CB 32.795 32.795 30.612 2.183 RESID 39 (V): H 8.276 8.276 8.447 -0.171 RESID 40 (E): N 124.272 124.272 119.507 4.765 RESID 40 (E): HA 4.559 4.559 4.502 0.057 RESID 40 (E): C 175.489 175.489 175.069 0.420 RESID 40 (E): CA 55.265 55.265 55.930 -0.665 RESID 40 (E): CB 30.554 30.554 31.509 -0.955 RESID 40 (E): H 8.634 8.634 8.286 0.348 RESID 41 (G): N 107.742 107.742 107.630 0.112 RESID 41 (G): C 172.197 172.197 173.326 -1.129 RESID 41 (G): CA 45.120 45.120 45.210 -0.090 RESID 41 (G): H 8.073 8.073 8.191 -0.118 RESID 42 (V): N 120.317 120.317 116.556 3.761 RESID 42 (V): HA 4.362 4.362 4.445 -0.083 RESID 42 (V): C 176.821 176.821 175.542 1.279 RESID 42 (V): CA 62.184 62.184 61.966 0.218 RESID 42 (V): CB 33.141 33.141 32.179 0.962 RESID 42 (V): H 8.181 8.181 8.631 -0.450 RESID 43 (W): N 131.015 131.015 130.474 0.541 RESID 43 (W): HA 5.254 5.254 5.032 0.222 RESID 43 (W): C 177.172 177.172 176.491 0.681 RESID 43 (W): CA 57.710 57.710 57.833 -0.123 RESID 43 (W): CB 29.747 29.747 30.637 -0.890 RESID 43 (W): H 9.414 9.414 8.735 0.679 RESID 44 (T): N 114.880 114.880 116.088 -1.208 RESID 44 (T): HA 4.780 4.780 4.714 0.066 RESID 44 (T): C 172.782 172.782 171.512 1.270 RESID 44 (T): CA 60.632 60.632 60.519 0.113 RESID 44 (T): CB 72.470 72.470 71.519 0.952 RESID 44 (T): H 9.290 9.290 9.190 0.100 RESID 45 (Y): N 121.269 121.269 123.537 -2.268 RESID 45 (Y): HA 5.019 5.019 4.990 0.029 RESID 45 (Y): C 173.938 173.938 173.559 0.379 RESID 45 (Y): CA 56.660 56.660 56.178 0.481 RESID 45 (Y): CB 41.092 41.092 41.373 -0.281 RESID 45 (Y): H 8.683 8.683 8.431 0.252 RESID 46 (K): N 128.474 128.474 125.467 3.007 RESID 46 (K): HA 4.329 4.329 4.222 0.107 RESID 46 (K): C 175.460 175.460 175.099 0.361 RESID 46 (K): CA 53.937 53.937 54.521 -0.584 RESID 46 (K): CB 33.854 33.854 33.843 0.011 RESID 46 (K): H 7.335 7.335 8.505 -1.170 RESID 47 (D): N 126.611 126.611 123.646 2.965 RESID 47 (D): HA 4.007 4.007 4.216 -0.209 RESID 47 (D): C 179.557 179.557 177.530 2.027 RESID 47 (D): CA 57.247 57.247 55.410 1.837 RESID 47 (D): CB 42.242 42.242 41.320 0.922 RESID 47 (D): H 8.756 8.756 8.596 0.160 RESID 48 (E): N 118.380 118.380 119.967 -1.587 RESID 48 (E): HA 4.068 4.068 4.080 -0.012 RESID 48 (E): C 177.392 177.392 176.265 1.127 RESID 48 (E): CA 59.787 59.787 58.605 1.183 RESID 48 (E): CB 28.749 28.749 29.582 -0.833 RESID 48 (E): H 9.789 9.789 8.377 1.412 RESID 49 (I): N 105.619 105.619 110.112 -4.493 RESID 49 (I): HA 4.582 4.582 4.213 0.369 RESID 49 (I): C 175.943 175.943 174.048 1.895 RESID 49 (I): CA 60.145 60.145 59.882 0.263 RESID 49 (I): CB 38.108 38.108 38.957 -0.849 RESID 49 (I): H 6.363 6.363 7.443 -1.080 RESID 50 (K): N 124.337 124.337 118.026 6.311 RESID 50 (K): HA 4.214 4.214 4.067 0.147 RESID 50 (K): C 174.904 174.904 175.100 -0.196 RESID 50 (K): CA 55.770 55.770 56.935 -1.165 RESID 50 (K): CB 29.234 29.234 29.186 0.048 RESID 50 (K): H 7.842 7.842 7.882 -0.040 RESID 51 (T): N 109.490 109.490 115.846 -6.356 RESID 51 (T): HA 5.672 5.672 5.195 0.477 RESID 51 (T): C 173.909 173.909 173.303 0.606 RESID 51 (T): CA 62.090 62.090 62.243 -0.153 RESID 51 (T): CB 73.029 73.029 72.309 0.720 RESID 51 (T): H 7.018 7.018 8.025 -1.007 RESID 52 (F): N 130.891 130.891 127.630 3.261 RESID 52 (F): HA 5.573 5.573 5.351 0.222 RESID 52 (F): C 174.231 174.231 174.746 -0.515 RESID 52 (F): CA 57.059 57.059 57.524 -0.465 RESID 52 (F): CB 42.100 42.100 42.389 -0.289 RESID 52 (F): H 10.230 10.230 9.375 0.855 RESID 53 (T): N 118.169 118.169 119.064 -0.895 RESID 53 (T): HA 5.175 5.175 4.972 0.203 RESID 53 (T): C 172.402 172.402 172.412 -0.010 RESID 53 (T): CA 61.362 61.362 61.492 -0.131 RESID 53 (T): CB 70.678 70.678 71.977 -1.299 RESID 53 (T): H 9.127 9.127 9.296 -0.169 RESID 54 (V): N 124.916 124.916 126.594 -1.678 RESID 54 (V): HA 4.444 4.444 4.811 -0.367 RESID 54 (V): C 173.821 173.821 174.277 -0.456 RESID 54 (V): CA 59.469 59.469 59.532 -0.063 RESID 54 (V): CB 32.849 32.849 35.053 -2.204 RESID 54 (V): H 8.492 8.492 8.575 -0.083 RESID 55 (T): N 122.431 122.431 123.145 -0.714 RESID 55 (T): HA 4.827 4.827 4.930 -0.103 RESID 55 (T): C 173.806 173.806 174.486 -0.680 RESID 55 (T): CA 60.881 60.881 59.803 1.078 RESID 55 (T): CB 71.267 71.267 70.090 1.177 RESID 55 (T): H 8.302 8.302 8.880 -0.578 N HA C CA CB H RESID 3 (Y): 1.430 0.179 -0.632 1.552 0.046 -0.467 RESID 4 (K): 0.352 0.260 -1.168 -0.101 -0.679 0.489 RESID 5 (L): 0.779 -0.299 0.295 -0.095 -2.420 -0.197 RESID 6 (I): 2.488 -0.395 0.420 1.345 -0.914 0.442 RESID 7 (L): -1.849 -0.015 -1.394 -0.655 -1.569 -0.023 RESID 8 (N): 3.219 0.020 0.945 -1.505 -2.437 0.383 RESID 9 (L): 2.278 -0.229 1.027 0.822 -3.433 0.055 RESID 10 (K): -0.331 -0.264 3.798 1.807 1.611 0.189 RESID 11 (Q): -5.995 -0.014 1.064 -0.157 -1.215 -0.180 RESID 12 (A): -1.896 -0.316 -0.611 0.727 0.686 -0.803 RESID 13 (K): 1.404 -0.090 0.889 0.286 -0.966 -0.015 RESID 14 (E): 2.932 0.114 -0.387 -0.645 0.382 0.092 RESID 15 (E): -1.171 -0.015 -0.005 -0.179 1.220 -0.019 RESID 16 (A): 2.171 0.171 0.255 -0.663 0.934 0.832 RESID 17 (I): -1.024 0.035 0.751 0.325 0.196 0.212 RESID 18 (K): -1.123 -0.255 -1.315 0.546 1.956 0.630 RESID 19 (E): 6.320 -0.220 0.564 -0.547 -1.391 -0.000 RESID 20 (A): -1.071 0.166 1.461 -0.651 2.861 1.363 RESID 21 (V): -3.800 0.159 0.439 -1.112 -0.312 0.164 RESID 22 (D): -2.780 0.048 -1.733 -0.667 0.699 -0.546 RESID 23 (A): 0.570 -1.407 1.029 1.202 -2.656 0.244 RESID 24 (G): -0.366 ----- 1.736 -0.416 ----- 0.255 RESID 25 (I): 1.672 -0.121 1.646 0.412 0.319 -0.168 RESID 26 (A): -0.082 -0.324 -1.879 0.551 -0.453 -0.501 RESID 27 (E): 0.133 -0.655 -1.518 1.069 0.615 0.645 RESID 28 (K): -2.966 -0.279 0.065 0.959 0.400 -0.164 RESID 29 (Y): -0.522 -0.151 -0.575 0.525 -0.285 -0.473 RESID 30 (F): 0.029 0.172 0.535 -2.933 -0.642 -0.444 RESID 31 (K): 1.555 -0.664 0.206 0.886 -0.512 0.632 RESID 32 (L): -3.924 -0.056 2.089 -0.029 -0.698 -0.814 RESID 33 (I): -0.497 -0.320 1.801 2.271 -0.086 -1.435 RESID 34 (A): -1.969 -0.242 -0.109 -0.194 0.316 0.461 RESID 35 (N): 0.101 -0.309 ----- -0.034 -0.929 0.342 RESID 36 (A): -1.719 -0.018 -0.054 -0.637 -0.372 -0.166 RESID 37 (K): -0.494 -0.124 -0.915 -1.383 0.349 -1.275 RESID 38 (T): 0.495 -0.392 ----- 0.792 -2.117 0.046 RESID 39 (V): 4.839 -0.367 ----- 0.872 2.183 -0.171 RESID 40 (E): 4.765 0.057 0.420 -0.665 -0.955 0.348 RESID 41 (G): 0.112 ----- -1.129 -0.090 ----- -0.118 RESID 42 (V): 3.761 -0.083 1.279 0.218 0.962 -0.450 RESID 43 (W): 0.541 0.222 0.681 -0.123 -0.890 0.679 RESID 44 (T): -1.208 0.066 1.270 0.113 0.952 0.100 RESID 45 (Y): -2.268 0.029 0.379 0.481 -0.281 0.252 RESID 46 (K): 3.007 0.107 0.361 -0.584 0.011 -1.170 RESID 47 (D): 2.965 -0.209 2.027 1.837 0.922 0.160 RESID 48 (E): -1.587 -0.012 1.127 1.183 -0.833 1.412 RESID 49 (I): -4.493 0.369 1.895 0.263 -0.849 -1.080 RESID 50 (K): 6.311 0.147 -0.196 -1.165 0.048 -0.040 RESID 51 (T): -6.356 0.477 0.606 -0.153 0.720 -1.007 RESID 52 (F): 3.261 0.222 -0.515 -0.465 -0.289 0.855 RESID 53 (T): -0.895 0.203 -0.010 -0.131 -1.299 -0.169 RESID 54 (V): -1.678 -0.367 -0.456 -0.063 -2.204 -0.083 RESID 55 (T): -0.714 -0.103 -0.680 1.078 1.177 -0.578 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 54 Average Difference: -0.176 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 52 Average Difference: 0.106 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 51 Average Difference: -0.285 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 54 Average Difference: -0.124 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 52 Average Difference: 0.252 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 54 Average Difference: 0.017 +/- 0.598 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 119.012 5.679 RESID 2 (T): HA 4.339 4.339 4.989 -0.650 RESID 2 (T): C 172.767 172.767 173.904 -1.137 RESID 2 (T): CA 63.395 63.395 61.447 1.948 RESID 2 (T): CB 68.565 68.565 69.462 -0.896 RESID 2 (T): H 8.893 8.893 8.059 0.834 RESID 3 (Y): N 127.529 127.529 128.296 -0.767 RESID 3 (Y): HA 5.309 5.309 5.273 0.036 RESID 3 (Y): C 174.699 174.699 175.333 -0.634 RESID 3 (Y): CA 57.699 57.699 56.095 1.604 RESID 3 (Y): CB 42.208 42.208 42.444 -0.236 RESID 3 (Y): H 8.919 8.919 8.479 0.440 RESID 4 (K): N 121.034 121.034 121.250 -0.216 RESID 4 (K): HA 5.407 5.407 5.169 0.238 RESID 4 (K): C 173.089 173.089 174.167 -1.078 RESID 4 (K): CA 54.996 54.996 55.042 -0.046 RESID 4 (K): CB 35.870 35.870 36.872 -1.002 RESID 4 (K): H 8.945 8.945 8.461 0.484 RESID 5 (L): N 126.040 126.040 124.969 1.071 RESID 5 (L): HA 5.033 5.033 5.334 -0.301 RESID 5 (L): C 174.919 174.919 174.706 0.213 RESID 5 (L): CA 52.306 52.306 52.456 -0.150 RESID 5 (L): CB 43.698 43.698 46.098 -2.400 RESID 5 (L): H 8.844 8.844 9.062 -0.218 RESID 6 (I): N 126.267 126.267 124.661 1.606 RESID 6 (I): HA 4.351 4.351 4.890 -0.539 RESID 6 (I): C 174.538 174.538 174.256 0.282 RESID 6 (I): CA 60.114 60.114 59.819 0.295 RESID 6 (I): CB 38.760 38.760 40.364 -1.604 RESID 6 (I): H 9.002 9.002 8.710 0.292 RESID 7 (L): N 126.130 126.130 127.786 -1.656 RESID 7 (L): HA 4.427 4.427 4.588 -0.161 RESID 7 (L): C 174.348 174.348 175.809 -1.461 RESID 7 (L): CA 53.515 53.515 54.026 -0.511 RESID 7 (L): CB 41.286 41.286 43.206 -1.920 RESID 7 (L): H 8.803 8.803 8.636 0.167 RESID 8 (N): N 125.459 125.459 120.132 5.327 RESID 8 (N): HA 5.036 5.036 5.417 -0.381 RESID 8 (N): C 174.523 174.523 174.522 0.001 RESID 8 (N): CA 51.478 51.478 53.000 -1.522 RESID 8 (N): CB 37.826 37.826 41.241 -3.415 RESID 8 (N): H 8.927 8.927 8.450 0.477 RESID 9 (L): N 121.439 121.439 122.305 -0.866 RESID 9 (L): HA 4.627 4.627 4.840 -0.213 RESID 9 (L): C 177.304 177.304 176.348 0.956 RESID 9 (L): CA 53.238 53.238 55.238 -2.000 RESID 9 (L): CB 41.412 41.412 44.349 -2.937 RESID 9 (L): H 7.561 7.561 7.955 -0.394 RESID 10 (K): N 120.764 120.764 119.519 1.245 RESID 10 (K): HA 3.895 3.895 4.333 -0.438 RESID 10 (K): C 179.513 179.513 175.418 4.095 RESID 10 (K): CA 59.572 59.572 56.809 2.763 RESID 10 (K): CB 31.798 31.798 33.468 -1.670 RESID 10 (K): H 9.118 9.118 7.973 1.145 RESID 11 (Q): N 113.281 113.281 117.586 -4.305 RESID 11 (Q): HA 4.319 4.319 4.063 0.256 RESID 11 (Q): C 175.431 175.431 173.890 1.541 RESID 11 (Q): CA 55.830 55.830 56.868 -1.038 RESID 11 (Q): CB 29.193 29.193 28.209 0.984 RESID 11 (Q): H 8.502 8.502 8.587 -0.085 RESID 12 (A): N 119.764 119.764 121.043 -1.279 RESID 12 (A): HA 4.346 4.346 4.554 -0.208 RESID 12 (A): C 174.319 174.319 175.439 -1.120 RESID 12 (A): CA 52.243 52.243 51.401 0.842 RESID 12 (A): CB 21.442 21.442 20.325 1.117 RESID 12 (A): H 7.012 7.012 7.760 -0.748 RESID 13 (K): N 120.817 120.817 124.634 -3.817 RESID 13 (K): HA 5.265 5.265 5.352 -0.087 RESID 13 (K): C 176.367 176.367 175.756 0.611 RESID 13 (K): CA 55.065 55.065 55.071 -0.006 RESID 13 (K): CB 33.613 33.613 33.102 0.511 RESID 13 (K): H 8.243 8.243 8.382 -0.139 RESID 14 (E): N 123.440 123.440 125.237 -1.797 RESID 14 (E): HA 4.749 4.749 4.605 0.144 RESID 14 (E): C 174.011 174.011 175.226 -1.215 RESID 14 (E): CA 54.677 54.677 55.270 -0.593 RESID 14 (E): CB 34.283 34.283 33.286 0.997 RESID 14 (E): H 8.546 8.546 8.470 0.076 RESID 15 (E): N 119.930 119.930 120.584 -0.654 RESID 15 (E): HA 5.497 5.497 5.468 0.029 RESID 15 (E): C 175.460 175.460 175.359 0.101 RESID 15 (E): CA 54.509 54.509 54.370 0.139 RESID 15 (E): CB 34.081 34.081 33.902 0.179 RESID 15 (E): H 8.597 8.597 8.653 -0.056 RESID 16 (A): N 124.293 124.293 123.414 0.879 RESID 16 (A): HA 4.861 4.861 4.797 0.064 RESID 16 (A): C 174.919 174.919 174.584 0.335 RESID 16 (A): CA 51.036 51.036 52.034 -0.998 RESID 16 (A): CB 22.555 22.555 21.828 0.727 RESID 16 (A): H 8.985 8.985 8.215 0.770 RESID 17 (I): N 116.494 116.494 116.687 -0.193 RESID 17 (I): HA 5.548 5.548 5.368 0.180 RESID 17 (I): C 175.694 175.694 175.018 0.676 RESID 17 (I): CA 59.573 59.573 59.643 -0.070 RESID 17 (I): CB 42.149 42.149 42.377 -0.228 RESID 17 (I): H 8.591 8.591 8.352 0.238 RESID 18 (K): N 123.297 123.297 123.545 -0.248 RESID 18 (K): HA 4.385 4.385 4.600 -0.215 RESID 18 (K): C 173.792 173.792 175.296 -1.504 RESID 18 (K): CA 54.872 54.872 54.777 0.095 RESID 18 (K): CB 37.071 37.071 34.629 2.442 RESID 18 (K): H 9.090 9.090 8.443 0.647 RESID 19 (E): N 129.931 129.931 125.565 4.366 RESID 19 (E): HA 5.048 5.048 5.118 -0.070 RESID 19 (E): C 175.972 175.972 175.839 0.133 RESID 19 (E): CA 54.989 54.989 56.188 -1.199 RESID 19 (E): CB 29.279 29.279 30.091 -0.812 RESID 19 (E): H 8.763 8.763 8.754 0.009 RESID 20 (A): N 127.472 127.472 128.663 -1.191 RESID 20 (A): HA 4.797 4.797 4.396 0.401 RESID 20 (A): C 177.714 177.714 175.548 2.166 RESID 20 (A): CA 50.658 50.658 52.053 -1.395 RESID 20 (A): CB 23.421 23.421 20.553 2.868 RESID 20 (A): H 9.331 9.331 8.791 0.540 RESID 21 (V): N 115.345 115.345 118.377 -3.032 RESID 21 (V): HA 4.157 4.157 4.341 -0.184 RESID 21 (V): C 176.075 176.075 175.224 0.851 RESID 21 (V): CA 63.479 63.479 63.586 -0.107 RESID 21 (V): CB 31.962 31.962 32.489 -0.527 RESID 21 (V): H 8.511 8.511 8.389 0.122 RESID 22 (D): N 114.505 114.505 122.143 -7.638 RESID 22 (D): HA 4.838 4.838 4.629 0.209 RESID 22 (D): C 174.889 174.889 176.752 -1.863 RESID 22 (D): CA 52.694 52.694 53.910 -1.216 RESID 22 (D): CB 42.898 42.898 39.988 2.910 RESID 22 (D): H 7.085 7.085 8.338 -1.253 RESID 23 (A): N 121.563 121.563 128.417 -6.854 RESID 23 (A): HA 3.046 3.046 3.920 -0.874 RESID 23 (A): C 179.499 179.499 178.530 0.969 RESID 23 (A): CA 54.523 54.523 55.188 -0.665 RESID 23 (A): CB 17.516 17.516 19.019 -1.503 RESID 23 (A): H 8.509 8.509 8.081 0.428 RESID 24 (G): N 108.327 108.327 105.512 2.815 RESID 24 (G): C 177.289 177.289 176.294 0.995 RESID 24 (G): CA 46.771 46.771 46.713 0.058 RESID 24 (G): H 8.475 8.475 8.426 0.049 RESID 25 (I): N 123.383 123.383 121.372 2.011 RESID 25 (I): HA 3.593 3.593 3.710 -0.117 RESID 25 (I): C 179.565 179.565 177.439 2.126 RESID 25 (I): CA 63.226 63.226 62.455 0.771 RESID 25 (I): CB 37.214 37.214 36.688 0.526 RESID 25 (I): H 7.679 7.679 8.370 -0.691 RESID 26 (A): N 121.602 121.602 121.941 -0.339 RESID 26 (A): HA 3.211 3.211 3.524 -0.313 RESID 26 (A): C 176.923 176.923 178.666 -1.743 RESID 26 (A): CA 55.334 55.334 54.777 0.557 RESID 26 (A): CB 17.151 17.151 17.649 -0.498 RESID 26 (A): H 6.773 6.773 7.336 -0.563 RESID 27 (E): N 117.669 117.669 117.347 0.322 RESID 27 (E): HA 2.800 2.800 3.504 -0.704 RESID 27 (E): C 177.392 177.392 178.724 -1.332 RESID 27 (E): CA 60.080 60.080 58.990 1.090 RESID 27 (E): CB 29.227 29.227 28.500 0.727 RESID 27 (E): H 8.453 8.453 7.727 0.726 RESID 28 (K): N 116.180 116.180 118.857 -2.677 RESID 28 (K): HA 3.635 3.635 3.867 -0.232 RESID 28 (K): C 179.089 179.089 178.574 0.515 RESID 28 (K): CA 59.669 59.669 58.695 0.974 RESID 28 (K): CB 32.317 32.317 31.905 0.412 RESID 28 (K): H 7.206 7.206 7.313 -0.107 RESID 29 (Y): N 119.446 119.446 118.485 0.961 RESID 29 (Y): HA 4.151 4.151 4.367 -0.216 RESID 29 (Y): C 177.699 177.699 177.944 -0.245 RESID 29 (Y): CA 60.943 60.943 59.857 1.086 RESID 29 (Y): CB 37.999 37.999 38.749 -0.750 RESID 29 (Y): H 6.970 6.970 7.355 -0.385 RESID 30 (F): N 118.833 118.833 119.725 -0.892 RESID 30 (F): HA 4.484 4.484 4.324 0.160 RESID 30 (F): C 178.665 178.665 178.112 0.553 RESID 30 (F): CA 57.095 57.095 59.960 -2.865 RESID 30 (F): CB 37.691 37.691 38.404 -0.713 RESID 30 (F): H 8.697 8.697 8.893 -0.196 RESID 31 (K): N 121.569 121.569 120.655 0.914 RESID 31 (K): HA 4.023 4.023 4.454 -0.431 RESID 31 (K): C 178.943 178.943 179.059 -0.116 RESID 31 (K): CA 59.745 59.745 59.300 0.445 RESID 31 (K): CB 31.669 31.669 31.849 -0.180 RESID 31 (K): H 8.823 8.823 8.569 0.254 RESID 32 (L): N 118.752 118.752 121.777 -3.025 RESID 32 (L): HA 4.059 4.059 4.143 -0.084 RESID 32 (L): C 180.904 180.904 178.991 1.913 RESID 32 (L): CA 57.861 57.861 58.059 -0.198 RESID 32 (L): CB 41.272 41.272 42.123 -0.851 RESID 32 (L): H 7.066 7.066 7.434 -0.368 RESID 33 (I): N 118.948 118.948 119.813 -0.865 RESID 33 (I): HA 3.746 3.746 4.034 -0.288 RESID 33 (I): C 178.767 178.767 177.127 1.640 RESID 33 (I): CA 63.749 63.749 61.532 2.217 RESID 33 (I): CB 37.561 37.561 37.664 -0.103 RESID 33 (I): H 7.246 7.246 8.716 -1.470 RESID 34 (A): N 121.262 121.262 123.472 -2.210 RESID 34 (A): HA 3.853 3.853 4.172 -0.319 RESID 34 (A): C 179.674 179.674 179.413 0.261 RESID 34 (A): CA 55.064 55.064 55.091 -0.027 RESID 34 (A): CB 18.662 18.662 18.482 0.180 RESID 34 (A): H 8.489 8.489 8.659 -0.170 RESID 35 (N): N 116.229 116.229 116.359 -0.130 RESID 35 (N): HA 4.564 4.564 4.677 -0.113 RESID 35 (N): CA 55.298 55.298 55.294 0.005 RESID 35 (N): CB 38.224 38.224 38.597 -0.374 RESID 35 (N): H 8.400 8.400 7.893 0.507 RESID 36 (A): N 120.518 120.518 122.737 -2.219 RESID 36 (A): HA 4.215 4.215 4.300 -0.085 RESID 36 (A): C 178.811 178.811 179.353 -0.542 RESID 36 (A): CA 53.755 53.755 54.389 -0.634 RESID 36 (A): CB 19.006 19.006 19.086 -0.080 RESID 36 (A): H 7.513 7.513 7.528 -0.015 RESID 37 (K): N 116.281 116.281 117.615 -1.334 RESID 37 (K): HA 4.329 4.329 4.418 -0.089 RESID 37 (K): C 175.870 175.870 177.116 -1.246 RESID 37 (K): CA 56.065 56.065 57.401 -1.336 RESID 37 (K): CB 33.971 33.971 33.288 0.683 RESID 37 (K): H 7.515 7.515 8.872 -1.357 RESID 38 (T): N 113.670 113.670 113.264 0.406 RESID 38 (T): HA 4.266 4.266 4.372 -0.106 RESID 38 (T): CA 61.281 61.281 61.852 -0.571 RESID 38 (T): CB 69.124 69.124 69.987 -0.863 RESID 38 (T): H 7.989 7.989 7.448 0.541 RESID 39 (V): N 120.752 120.752 113.424 7.328 RESID 39 (V): HA 4.244 4.244 4.418 -0.174 RESID 39 (V): CA 62.307 62.307 62.483 -0.176 RESID 39 (V): CB 32.795 32.795 33.695 -0.900 RESID 39 (V): H 8.276 8.276 8.034 0.242 RESID 40 (E): N 124.272 124.272 118.344 5.928 RESID 40 (E): HA 4.559 4.559 4.610 -0.051 RESID 40 (E): C 175.489 175.489 174.765 0.724 RESID 40 (E): CA 55.265 55.265 56.155 -0.890 RESID 40 (E): CB 30.554 30.554 31.011 -0.457 RESID 40 (E): H 8.634 8.634 8.109 0.525 RESID 41 (G): N 107.742 107.742 106.791 0.951 RESID 41 (G): C 172.197 172.197 173.511 -1.314 RESID 41 (G): CA 45.120 45.120 45.212 -0.092 RESID 41 (G): H 8.073 8.073 8.258 -0.185 RESID 42 (V): N 120.317 120.317 118.031 2.286 RESID 42 (V): HA 4.362 4.362 4.355 0.007 RESID 42 (V): C 176.821 176.821 175.500 1.321 RESID 42 (V): CA 62.184 62.184 62.429 -0.245 RESID 42 (V): CB 33.141 33.141 31.670 1.471 RESID 42 (V): H 8.181 8.181 8.170 0.011 RESID 43 (W): N 131.015 131.015 130.648 0.367 RESID 43 (W): HA 5.254 5.254 4.989 0.265 RESID 43 (W): C 177.172 177.172 176.599 0.573 RESID 43 (W): CA 57.710 57.710 57.719 -0.009 RESID 43 (W): CB 29.747 29.747 30.585 -0.838 RESID 43 (W): H 9.414 9.414 8.552 0.862 RESID 44 (T): N 114.880 114.880 116.284 -1.404 RESID 44 (T): HA 4.780 4.780 4.698 0.082 RESID 44 (T): C 172.782 172.782 171.617 1.165 RESID 44 (T): CA 60.632 60.632 60.908 -0.276 RESID 44 (T): CB 72.470 72.470 71.418 1.052 RESID 44 (T): H 9.290 9.290 9.106 0.184 RESID 45 (Y): N 121.269 121.269 123.167 -1.898 RESID 45 (Y): HA 5.019 5.019 4.992 0.027 RESID 45 (Y): C 173.938 173.938 173.711 0.227 RESID 45 (Y): CA 56.660 56.660 55.946 0.714 RESID 45 (Y): CB 41.092 41.092 41.326 -0.234 RESID 45 (Y): H 8.683 8.683 8.272 0.411 RESID 46 (K): N 128.474 128.474 124.374 4.100 RESID 46 (K): HA 4.329 4.329 4.325 0.004 RESID 46 (K): C 175.460 175.460 174.183 1.277 RESID 46 (K): CA 53.937 53.937 54.135 -0.198 RESID 46 (K): CB 33.854 33.854 34.561 -0.707 RESID 46 (K): H 7.335 7.335 8.071 -0.736 RESID 47 (D): N 126.611 126.611 124.071 2.540 RESID 47 (D): HA 4.007 4.007 4.283 -0.276 RESID 47 (D): C 179.557 179.557 177.459 2.098 RESID 47 (D): CA 57.247 57.247 55.618 1.629 RESID 47 (D): CB 42.242 42.242 40.692 1.550 RESID 47 (D): H 8.756 8.756 8.662 0.094 RESID 48 (E): N 118.380 118.380 119.643 -1.263 RESID 48 (E): HA 4.068 4.068 4.040 0.028 RESID 48 (E): C 177.392 177.392 176.631 0.761 RESID 48 (E): CA 59.787 59.787 58.853 0.934 RESID 48 (E): CB 28.749 28.749 29.605 -0.856 RESID 48 (E): H 9.789 9.789 8.817 0.972 RESID 49 (I): N 105.619 105.619 108.950 -3.331 RESID 49 (I): HA 4.582 4.582 4.228 0.354 RESID 49 (I): C 175.943 175.943 174.188 1.755 RESID 49 (I): CA 60.145 60.145 59.610 0.535 RESID 49 (I): CB 38.108 38.108 37.899 0.209 RESID 49 (I): H 6.363 6.363 7.501 -1.138 RESID 50 (K): N 124.337 124.337 118.747 5.590 RESID 50 (K): HA 4.214 4.214 3.966 0.248 RESID 50 (K): C 174.904 174.904 175.127 -0.223 RESID 50 (K): CA 55.770 55.770 57.328 -1.558 RESID 50 (K): CB 29.234 29.234 29.740 -0.506 RESID 50 (K): H 7.842 7.842 7.177 0.665 RESID 51 (T): N 109.490 109.490 115.221 -5.731 RESID 51 (T): HA 5.672 5.672 5.263 0.409 RESID 51 (T): C 173.909 173.909 173.331 0.578 RESID 51 (T): CA 62.090 62.090 61.647 0.443 RESID 51 (T): CB 73.029 73.029 71.695 1.334 RESID 51 (T): H 7.018 7.018 7.884 -0.866 RESID 52 (F): N 130.891 130.891 127.552 3.339 RESID 52 (F): HA 5.573 5.573 5.296 0.277 RESID 52 (F): C 174.231 174.231 174.753 -0.522 RESID 52 (F): CA 57.059 57.059 57.740 -0.681 RESID 52 (F): CB 42.100 42.100 42.495 -0.395 RESID 52 (F): H 10.230 10.230 9.441 0.789 RESID 53 (T): N 118.169 118.169 119.362 -1.193 RESID 53 (T): HA 5.175 5.175 5.128 0.047 RESID 53 (T): C 172.402 172.402 172.678 -0.276 RESID 53 (T): CA 61.362 61.362 61.265 0.097 RESID 53 (T): CB 70.678 70.678 71.904 -1.226 RESID 53 (T): H 9.127 9.127 9.325 -0.198 RESID 54 (V): N 124.916 124.916 126.125 -1.209 RESID 54 (V): HA 4.444 4.444 4.739 -0.295 RESID 54 (V): C 173.821 173.821 174.161 -0.340 RESID 54 (V): CA 59.469 59.469 59.407 0.062 RESID 54 (V): CB 32.849 32.849 34.601 -1.752 RESID 54 (V): H 8.492 8.492 8.681 -0.189 RESID 55 (T): N 122.431 122.431 124.183 -1.752 RESID 55 (T): HA 4.827 4.827 4.652 0.175 RESID 55 (T): C 173.806 173.806 174.137 -0.331 RESID 55 (T): CA 60.881 60.881 61.615 -0.734 RESID 55 (T): CB 71.267 71.267 69.347 1.920 RESID 55 (T): H 8.302 8.302 8.606 -0.304 N HA C CA CB H RESID 3 (Y): -0.767 0.036 -0.634 1.604 -0.236 0.440 RESID 4 (K): -0.216 0.238 -1.078 -0.046 -1.002 0.484 RESID 5 (L): 1.071 -0.301 0.213 -0.150 -2.400 -0.218 RESID 6 (I): 1.606 -0.539 0.282 0.295 -1.604 0.292 RESID 7 (L): -1.656 -0.161 -1.461 -0.511 -1.920 0.167 RESID 8 (N): 5.327 -0.381 0.001 -1.522 -3.415 0.477 RESID 9 (L): -0.866 -0.213 0.956 -2.000 -2.937 -0.394 RESID 10 (K): 1.245 -0.438 4.095 2.763 -1.670 1.145 RESID 11 (Q): -4.305 0.256 1.541 -1.038 0.984 -0.085 RESID 12 (A): -1.279 -0.208 -1.120 0.842 1.117 -0.748 RESID 13 (K): -3.817 -0.087 0.611 -0.006 0.511 -0.139 RESID 14 (E): -1.797 0.144 -1.215 -0.593 0.997 0.076 RESID 15 (E): -0.654 0.029 0.101 0.139 0.179 -0.056 RESID 16 (A): 0.879 0.064 0.335 -0.998 0.727 0.770 RESID 17 (I): -0.193 0.180 0.676 -0.070 -0.228 0.238 RESID 18 (K): -0.248 -0.215 -1.504 0.095 2.442 0.647 RESID 19 (E): 4.366 -0.070 0.133 -1.199 -0.812 0.009 RESID 20 (A): -1.191 0.401 2.166 -1.395 2.868 0.540 RESID 21 (V): -3.032 -0.184 0.851 -0.107 -0.527 0.122 RESID 22 (D): -7.638 0.209 -1.863 -1.216 2.910 -1.253 RESID 23 (A): -6.854 -0.874 0.969 -0.665 -1.503 0.428 RESID 24 (G): 2.815 ----- 0.995 0.058 ----- 0.049 RESID 25 (I): 2.011 -0.117 2.126 0.771 0.526 -0.691 RESID 26 (A): -0.339 -0.313 -1.743 0.557 -0.498 -0.563 RESID 27 (E): 0.322 -0.704 -1.332 1.090 0.727 0.726 RESID 28 (K): -2.677 -0.232 0.515 0.974 0.412 -0.107 RESID 29 (Y): 0.961 -0.216 -0.245 1.086 -0.750 -0.385 RESID 30 (F): -0.892 0.160 0.553 -2.865 -0.713 -0.196 RESID 31 (K): 0.914 -0.431 -0.116 0.445 -0.180 0.254 RESID 32 (L): -3.025 -0.084 1.913 -0.198 -0.851 -0.368 RESID 33 (I): -0.865 -0.288 1.640 2.217 -0.103 -1.470 RESID 34 (A): -2.210 -0.319 0.261 -0.027 0.180 -0.170 RESID 35 (N): -0.130 -0.113 ----- 0.005 -0.374 0.507 RESID 36 (A): -2.219 -0.085 -0.542 -0.634 -0.080 -0.015 RESID 37 (K): -1.334 -0.089 -1.246 -1.336 0.683 -1.357 RESID 38 (T): 0.406 -0.106 ----- -0.571 -0.863 0.541 RESID 39 (V): 7.328 -0.174 ----- -0.176 -0.900 0.242 RESID 40 (E): 5.928 -0.051 0.724 -0.890 -0.457 0.525 RESID 41 (G): 0.951 ----- -1.314 -0.092 ----- -0.185 RESID 42 (V): 2.286 0.007 1.321 -0.245 1.471 0.011 RESID 43 (W): 0.367 0.265 0.573 -0.009 -0.838 0.862 RESID 44 (T): -1.404 0.082 1.165 -0.276 1.052 0.184 RESID 45 (Y): -1.898 0.027 0.227 0.714 -0.234 0.411 RESID 46 (K): 4.100 0.004 1.277 -0.198 -0.707 -0.736 RESID 47 (D): 2.540 -0.276 2.098 1.629 1.550 0.094 RESID 48 (E): -1.263 0.028 0.761 0.934 -0.856 0.972 RESID 49 (I): -3.331 0.354 1.755 0.535 0.209 -1.138 RESID 50 (K): 5.590 0.248 -0.223 -1.558 -0.506 0.665 RESID 51 (T): -5.731 0.409 0.578 0.443 1.334 -0.866 RESID 52 (F): 3.339 0.277 -0.522 -0.681 -0.395 0.789 RESID 53 (T): -1.193 0.047 -0.276 0.097 -1.226 -0.198 RESID 54 (V): -1.209 -0.295 -0.340 0.062 -1.752 -0.189 RESID 55 (T): -1.752 0.175 -0.331 -0.734 1.920 -0.304 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 54 Average Difference: 0.110 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 52 Average Difference: 0.088 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 51 Average Difference: -0.258 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 54 Average Difference: 0.050 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 52 Average Difference: 0.166 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 54 Average Difference: -0.031 +/- 0.599 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 118.226 6.465 RESID 2 (T): HA 4.339 4.339 4.759 -0.420 RESID 2 (T): C 172.767 172.767 173.287 -0.520 RESID 2 (T): CA 63.395 63.395 61.710 1.685 RESID 2 (T): CB 68.565 68.565 70.338 -1.773 RESID 2 (T): H 8.893 8.893 7.897 0.996 RESID 3 (Y): N 127.529 127.529 125.444 2.085 RESID 3 (Y): HA 5.309 5.309 5.204 0.105 RESID 3 (Y): C 174.699 174.699 175.233 -0.534 RESID 3 (Y): CA 57.699 57.699 56.238 1.461 RESID 3 (Y): CB 42.208 42.208 42.369 -0.161 RESID 3 (Y): H 8.919 8.919 8.637 0.282 RESID 4 (K): N 121.034 121.034 120.864 0.170 RESID 4 (K): HA 5.407 5.407 5.269 0.138 RESID 4 (K): C 173.089 173.089 174.270 -1.181 RESID 4 (K): CA 54.996 54.996 55.178 -0.182 RESID 4 (K): CB 35.870 35.870 36.821 -0.951 RESID 4 (K): H 8.945 8.945 8.468 0.477 RESID 5 (L): N 126.040 126.040 124.673 1.367 RESID 5 (L): HA 5.033 5.033 5.362 -0.329 RESID 5 (L): C 174.919 174.919 174.729 0.190 RESID 5 (L): CA 52.306 52.306 52.439 -0.133 RESID 5 (L): CB 43.698 43.698 46.104 -2.406 RESID 5 (L): H 8.844 8.844 9.033 -0.189 RESID 6 (I): N 126.267 126.267 124.540 1.727 RESID 6 (I): HA 4.351 4.351 4.975 -0.624 RESID 6 (I): C 174.538 174.538 174.311 0.227 RESID 6 (I): CA 60.114 60.114 59.727 0.387 RESID 6 (I): CB 38.760 38.760 40.535 -1.775 RESID 6 (I): H 9.002 9.002 8.674 0.328 RESID 7 (L): N 126.130 126.130 127.943 -1.813 RESID 7 (L): HA 4.427 4.427 4.510 -0.083 RESID 7 (L): C 174.348 174.348 175.325 -0.977 RESID 7 (L): CA 53.515 53.515 54.148 -0.632 RESID 7 (L): CB 41.286 41.286 42.822 -1.536 RESID 7 (L): H 8.803 8.803 8.346 0.457 RESID 8 (N): N 125.459 125.459 121.141 4.318 RESID 8 (N): HA 5.036 5.036 5.361 -0.325 RESID 8 (N): C 174.523 174.523 174.676 -0.153 RESID 8 (N): CA 51.478 51.478 52.642 -1.164 RESID 8 (N): CB 37.826 37.826 40.700 -2.874 RESID 8 (N): H 8.927 8.927 8.212 0.715 RESID 9 (L): N 121.439 121.439 118.948 2.491 RESID 9 (L): HA 4.627 4.627 4.845 -0.218 RESID 9 (L): C 177.304 177.304 176.203 1.101 RESID 9 (L): CA 53.238 53.238 54.979 -1.741 RESID 9 (L): CB 41.412 41.412 43.700 -2.288 RESID 9 (L): H 7.561 7.561 7.969 -0.408 RESID 10 (K): N 120.764 120.764 120.109 0.655 RESID 10 (K): HA 3.895 3.895 4.322 -0.427 RESID 10 (K): C 179.513 179.513 175.895 3.618 RESID 10 (K): CA 59.572 59.572 56.830 2.742 RESID 10 (K): CB 31.798 31.798 32.904 -1.105 RESID 10 (K): H 9.118 9.118 7.755 1.363 RESID 11 (Q): N 113.281 113.281 117.476 -4.195 RESID 11 (Q): HA 4.319 4.319 3.928 0.391 RESID 11 (Q): C 175.431 175.431 174.023 1.408 RESID 11 (Q): CA 55.830 55.830 57.306 -1.476 RESID 11 (Q): CB 29.193 29.193 28.427 0.766 RESID 11 (Q): H 8.502 8.502 8.796 -0.294 RESID 12 (A): N 119.764 119.764 120.966 -1.202 RESID 12 (A): HA 4.346 4.346 4.533 -0.187 RESID 12 (A): C 174.319 174.319 175.499 -1.180 RESID 12 (A): CA 52.243 52.243 51.325 0.918 RESID 12 (A): CB 21.442 21.442 20.470 0.972 RESID 12 (A): H 7.012 7.012 7.698 -0.686 RESID 13 (K): N 120.817 120.817 124.469 -3.652 RESID 13 (K): HA 5.265 5.265 5.348 -0.083 RESID 13 (K): C 176.367 176.367 175.431 0.936 RESID 13 (K): CA 55.065 55.065 54.497 0.568 RESID 13 (K): CB 33.613 33.613 33.117 0.496 RESID 13 (K): H 8.243 8.243 8.358 -0.115 RESID 14 (E): N 123.440 123.440 124.550 -1.110 RESID 14 (E): HA 4.749 4.749 4.610 0.139 RESID 14 (E): C 174.011 174.011 175.208 -1.197 RESID 14 (E): CA 54.677 54.677 54.673 0.003 RESID 14 (E): CB 34.283 34.283 33.135 1.148 RESID 14 (E): H 8.546 8.546 8.229 0.317 RESID 15 (E): N 119.930 119.930 120.529 -0.599 RESID 15 (E): HA 5.497 5.497 5.453 0.044 RESID 15 (E): C 175.460 175.460 175.088 0.372 RESID 15 (E): CA 54.509 54.509 54.432 0.077 RESID 15 (E): CB 34.081 34.081 33.804 0.277 RESID 15 (E): H 8.597 8.597 8.570 0.027 RESID 16 (A): N 124.293 124.293 122.980 1.313 RESID 16 (A): HA 4.861 4.861 4.821 0.040 RESID 16 (A): C 174.919 174.919 174.553 0.366 RESID 16 (A): CA 51.036 51.036 51.984 -0.948 RESID 16 (A): CB 22.555 22.555 21.823 0.732 RESID 16 (A): H 8.985 8.985 8.112 0.873 RESID 17 (I): N 116.494 116.494 116.697 -0.203 RESID 17 (I): HA 5.548 5.548 5.447 0.101 RESID 17 (I): C 175.694 175.694 174.980 0.714 RESID 17 (I): CA 59.573 59.573 59.676 -0.103 RESID 17 (I): CB 42.149 42.149 42.445 -0.296 RESID 17 (I): H 8.591 8.591 8.352 0.239 RESID 18 (K): N 123.297 123.297 123.904 -0.607 RESID 18 (K): HA 4.385 4.385 4.613 -0.228 RESID 18 (K): C 173.792 173.792 175.489 -1.697 RESID 18 (K): CA 54.872 54.872 54.724 0.148 RESID 18 (K): CB 37.071 37.071 34.653 2.418 RESID 18 (K): H 9.090 9.090 8.458 0.632 RESID 19 (E): N 129.931 129.931 124.555 5.376 RESID 19 (E): HA 5.048 5.048 4.858 0.190 RESID 19 (E): C 175.972 175.972 175.514 0.458 RESID 19 (E): CA 54.989 54.989 56.490 -1.501 RESID 19 (E): CB 29.279 29.279 30.319 -1.040 RESID 19 (E): H 8.763 8.763 8.654 0.109 RESID 20 (A): N 127.472 127.472 127.275 0.197 RESID 20 (A): HA 4.797 4.797 4.517 0.280 RESID 20 (A): C 177.714 177.714 175.956 1.758 RESID 20 (A): CA 50.658 50.658 51.842 -1.184 RESID 20 (A): CB 23.421 23.421 20.480 2.941 RESID 20 (A): H 9.331 9.331 8.112 1.219 RESID 21 (V): N 115.345 115.345 118.748 -3.403 RESID 21 (V): HA 4.157 4.157 4.258 -0.101 RESID 21 (V): C 176.075 176.075 175.816 0.259 RESID 21 (V): CA 63.479 63.479 63.533 -0.054 RESID 21 (V): CB 31.962 31.962 32.180 -0.218 RESID 21 (V): H 8.511 8.511 8.472 0.039 RESID 22 (D): N 114.505 114.505 118.508 -4.003 RESID 22 (D): HA 4.838 4.838 4.750 0.088 RESID 22 (D): C 174.889 174.889 176.738 -1.849 RESID 22 (D): CA 52.694 52.694 53.644 -0.950 RESID 22 (D): CB 42.898 42.898 42.711 0.187 RESID 22 (D): H 7.085 7.085 7.863 -0.778 RESID 23 (A): N 121.563 121.563 121.215 0.348 RESID 23 (A): HA 3.046 3.046 4.496 -1.450 RESID 23 (A): C 179.499 179.499 178.623 0.876 RESID 23 (A): CA 54.523 54.523 53.249 1.274 RESID 23 (A): CB 17.516 17.516 20.280 -2.764 RESID 23 (A): H 8.509 8.509 8.198 0.311 RESID 24 (G): N 108.327 108.327 108.798 -0.471 RESID 24 (G): C 177.289 177.289 175.575 1.714 RESID 24 (G): CA 46.771 46.771 47.325 -0.554 RESID 24 (G): H 8.475 8.475 8.370 0.105 RESID 25 (I): N 123.383 123.383 121.832 1.551 RESID 25 (I): HA 3.593 3.593 3.733 -0.140 RESID 25 (I): C 179.565 179.565 177.812 1.753 RESID 25 (I): CA 63.226 63.226 62.697 0.529 RESID 25 (I): CB 37.214 37.214 36.838 0.376 RESID 25 (I): H 7.679 7.679 7.805 -0.126 RESID 26 (A): N 121.602 121.602 121.845 -0.243 RESID 26 (A): HA 3.211 3.211 3.543 -0.332 RESID 26 (A): C 176.923 176.923 178.715 -1.792 RESID 26 (A): CA 55.334 55.334 54.815 0.519 RESID 26 (A): CB 17.151 17.151 17.638 -0.487 RESID 26 (A): H 6.773 6.773 7.451 -0.678 RESID 27 (E): N 117.669 117.669 117.466 0.203 RESID 27 (E): HA 2.800 2.800 3.530 -0.730 RESID 27 (E): C 177.392 177.392 178.706 -1.314 RESID 27 (E): CA 60.080 60.080 59.048 1.032 RESID 27 (E): CB 29.227 29.227 28.452 0.775 RESID 27 (E): H 8.453 8.453 7.747 0.706 RESID 28 (K): N 116.180 116.180 118.950 -2.770 RESID 28 (K): HA 3.635 3.635 3.860 -0.225 RESID 28 (K): C 179.089 179.089 178.824 0.265 RESID 28 (K): CA 59.669 59.669 58.796 0.873 RESID 28 (K): CB 32.317 32.317 31.903 0.414 RESID 28 (K): H 7.206 7.206 7.333 -0.127 RESID 29 (Y): N 119.446 119.446 118.880 0.566 RESID 29 (Y): HA 4.151 4.151 4.334 -0.183 RESID 29 (Y): C 177.699 177.699 177.953 -0.254 RESID 29 (Y): CA 60.943 60.943 60.015 0.928 RESID 29 (Y): CB 37.999 37.999 38.641 -0.642 RESID 29 (Y): H 6.970 6.970 7.453 -0.483 RESID 30 (F): N 118.833 118.833 119.547 -0.714 RESID 30 (F): HA 4.484 4.484 4.304 0.180 RESID 30 (F): C 178.665 178.665 178.045 0.620 RESID 30 (F): CA 57.095 57.095 59.912 -2.817 RESID 30 (F): CB 37.691 37.691 38.437 -0.746 RESID 30 (F): H 8.697 8.697 8.837 -0.140 RESID 31 (K): N 121.569 121.569 120.589 0.980 RESID 31 (K): HA 4.023 4.023 4.438 -0.415 RESID 31 (K): C 178.943 178.943 179.169 -0.226 RESID 31 (K): CA 59.745 59.745 59.337 0.408 RESID 31 (K): CB 31.669 31.669 31.774 -0.105 RESID 31 (K): H 8.823 8.823 8.675 0.148 RESID 32 (L): N 118.752 118.752 121.915 -3.163 RESID 32 (L): HA 4.059 4.059 4.096 -0.037 RESID 32 (L): C 180.904 180.904 179.202 1.702 RESID 32 (L): CA 57.861 57.861 58.103 -0.242 RESID 32 (L): CB 41.272 41.272 41.865 -0.593 RESID 32 (L): H 7.066 7.066 7.480 -0.414 RESID 33 (I): N 118.948 118.948 119.638 -0.690 RESID 33 (I): HA 3.746 3.746 3.959 -0.213 RESID 33 (I): C 178.767 178.767 177.380 1.387 RESID 33 (I): CA 63.749 63.749 61.920 1.829 RESID 33 (I): CB 37.561 37.561 37.620 -0.059 RESID 33 (I): H 7.246 7.246 8.232 -0.986 RESID 34 (A): N 121.262 121.262 123.176 -1.914 RESID 34 (A): HA 3.853 3.853 4.064 -0.211 RESID 34 (A): C 179.674 179.674 179.532 0.142 RESID 34 (A): CA 55.064 55.064 55.475 -0.411 RESID 34 (A): CB 18.662 18.662 18.380 0.283 RESID 34 (A): H 8.489 8.489 8.736 -0.247 RESID 35 (N): N 116.229 116.229 116.595 -0.366 RESID 35 (N): HA 4.564 4.564 4.624 -0.060 RESID 35 (N): CA 55.298 55.298 56.023 -0.725 RESID 35 (N): CB 38.224 38.224 38.649 -0.425 RESID 35 (N): H 8.400 8.400 8.198 0.202 RESID 36 (A): N 120.518 120.518 122.244 -1.726 RESID 36 (A): HA 4.215 4.215 4.295 -0.080 RESID 36 (A): C 178.811 178.811 178.895 -0.084 RESID 36 (A): CA 53.755 53.755 54.148 -0.393 RESID 36 (A): CB 19.006 19.006 19.005 0.001 RESID 36 (A): H 7.513 7.513 7.511 0.002 RESID 37 (K): N 116.281 116.281 117.991 -1.710 RESID 37 (K): HA 4.329 4.329 4.378 -0.049 RESID 37 (K): C 175.870 175.870 177.438 -1.568 RESID 37 (K): CA 56.065 56.065 57.815 -1.750 RESID 37 (K): CB 33.971 33.971 33.500 0.471 RESID 37 (K): H 7.515 7.515 8.608 -1.093 RESID 38 (T): N 113.670 113.670 114.331 -0.661 RESID 38 (T): HA 4.266 4.266 4.578 -0.312 RESID 38 (T): CA 61.281 61.281 61.350 -0.069 RESID 38 (T): CB 69.124 69.124 70.711 -1.587 RESID 38 (T): H 7.989 7.989 7.915 0.074 RESID 39 (V): N 120.752 120.752 113.443 7.309 RESID 39 (V): HA 4.244 4.244 4.555 -0.311 RESID 39 (V): CA 62.307 62.307 62.842 -0.535 RESID 39 (V): CB 32.795 32.795 33.238 -0.443 RESID 39 (V): H 8.276 8.276 8.150 0.126 RESID 40 (E): N 124.272 124.272 118.863 5.409 RESID 40 (E): HA 4.559 4.559 4.677 -0.118 RESID 40 (E): C 175.489 175.489 174.820 0.669 RESID 40 (E): CA 55.265 55.265 56.262 -0.997 RESID 40 (E): CB 30.554 30.554 31.490 -0.936 RESID 40 (E): H 8.634 8.634 8.249 0.385 RESID 41 (G): N 107.742 107.742 109.407 -1.665 RESID 41 (G): C 172.197 172.197 173.578 -1.381 RESID 41 (G): CA 45.120 45.120 45.067 0.053 RESID 41 (G): H 8.073 8.073 8.290 -0.217 RESID 42 (V): N 120.317 120.317 118.151 2.166 RESID 42 (V): HA 4.362 4.362 4.411 -0.049 RESID 42 (V): C 176.821 176.821 175.383 1.438 RESID 42 (V): CA 62.184 62.184 60.333 1.851 RESID 42 (V): CB 33.141 33.141 30.943 2.198 RESID 42 (V): H 8.181 8.181 8.701 -0.520 RESID 43 (W): N 131.015 131.015 131.395 -0.380 RESID 43 (W): HA 5.254 5.254 4.966 0.288 RESID 43 (W): C 177.172 177.172 176.484 0.688 RESID 43 (W): CA 57.710 57.710 58.049 -0.339 RESID 43 (W): CB 29.747 29.747 31.001 -1.254 RESID 43 (W): H 9.414 9.414 8.430 0.984 RESID 44 (T): N 114.880 114.880 116.475 -1.595 RESID 44 (T): HA 4.780 4.780 4.682 0.098 RESID 44 (T): C 172.782 172.782 171.700 1.082 RESID 44 (T): CA 60.632 60.632 60.708 -0.076 RESID 44 (T): CB 72.470 72.470 72.079 0.391 RESID 44 (T): H 9.290 9.290 9.275 0.015 RESID 45 (Y): N 121.269 121.269 122.670 -1.401 RESID 45 (Y): HA 5.019 5.019 4.839 0.180 RESID 45 (Y): C 173.938 173.938 173.686 0.252 RESID 45 (Y): CA 56.660 56.660 56.093 0.567 RESID 45 (Y): CB 41.092 41.092 41.450 -0.358 RESID 45 (Y): H 8.683 8.683 8.383 0.300 RESID 46 (K): N 128.474 128.474 124.864 3.610 RESID 46 (K): HA 4.329 4.329 4.226 0.103 RESID 46 (K): C 175.460 175.460 175.190 0.270 RESID 46 (K): CA 53.937 53.937 54.274 -0.337 RESID 46 (K): CB 33.854 33.854 33.860 -0.006 RESID 46 (K): H 7.335 7.335 8.336 -1.001 RESID 47 (D): N 126.611 126.611 123.865 2.746 RESID 47 (D): HA 4.007 4.007 4.247 -0.240 RESID 47 (D): C 179.557 179.557 176.972 2.585 RESID 47 (D): CA 57.247 57.247 55.353 1.894 RESID 47 (D): CB 42.242 42.242 40.925 1.317 RESID 47 (D): H 8.756 8.756 8.614 0.142 RESID 48 (E): N 118.380 118.380 118.891 -0.511 RESID 48 (E): HA 4.068 4.068 4.068 0.000 RESID 48 (E): C 177.392 177.392 177.127 0.265 RESID 48 (E): CA 59.787 59.787 58.566 1.221 RESID 48 (E): CB 28.749 28.749 29.748 -1.000 RESID 48 (E): H 9.789 9.789 8.396 1.393 RESID 49 (I): N 105.619 105.619 109.330 -3.711 RESID 49 (I): HA 4.582 4.582 4.352 0.230 RESID 49 (I): C 175.943 175.943 173.835 2.108 RESID 49 (I): CA 60.145 60.145 59.454 0.691 RESID 49 (I): CB 38.108 38.108 38.055 0.053 RESID 49 (I): H 6.363 6.363 7.714 -1.351 RESID 50 (K): N 124.337 124.337 119.040 5.297 RESID 50 (K): HA 4.214 4.214 3.950 0.264 RESID 50 (K): C 174.904 174.904 175.363 -0.459 RESID 50 (K): CA 55.770 55.770 57.310 -1.540 RESID 50 (K): CB 29.234 29.234 29.761 -0.527 RESID 50 (K): H 7.842 7.842 7.326 0.516 RESID 51 (T): N 109.490 109.490 112.143 -2.653 RESID 51 (T): HA 5.672 5.672 5.275 0.397 RESID 51 (T): C 173.909 173.909 173.621 0.288 RESID 51 (T): CA 62.090 62.090 60.527 1.563 RESID 51 (T): CB 73.029 73.029 70.838 2.191 RESID 51 (T): H 7.018 7.018 7.804 -0.786 RESID 52 (F): N 130.891 130.891 126.672 4.219 RESID 52 (F): HA 5.573 5.573 5.319 0.254 RESID 52 (F): C 174.231 174.231 175.029 -0.798 RESID 52 (F): CA 57.059 57.059 57.815 -0.756 RESID 52 (F): CB 42.100 42.100 42.447 -0.347 RESID 52 (F): H 10.230 10.230 9.395 0.835 RESID 53 (T): N 118.169 118.169 119.478 -1.309 RESID 53 (T): HA 5.175 5.175 5.054 0.121 RESID 53 (T): C 172.402 172.402 172.561 -0.159 RESID 53 (T): CA 61.362 61.362 61.656 -0.294 RESID 53 (T): CB 70.678 70.678 71.931 -1.253 RESID 53 (T): H 9.127 9.127 9.343 -0.216 RESID 54 (V): N 124.916 124.916 124.791 0.125 RESID 54 (V): HA 4.444 4.444 4.914 -0.470 RESID 54 (V): C 173.821 173.821 174.332 -0.511 RESID 54 (V): CA 59.469 59.469 59.376 0.093 RESID 54 (V): CB 32.849 32.849 35.825 -2.976 RESID 54 (V): H 8.492 8.492 8.540 -0.048 RESID 55 (T): N 122.431 122.431 121.469 0.962 RESID 55 (T): HA 4.827 4.827 5.099 -0.272 RESID 55 (T): C 173.806 173.806 173.800 0.006 RESID 55 (T): CA 60.881 60.881 60.253 0.628 RESID 55 (T): CB 71.267 71.267 71.812 -0.545 RESID 55 (T): H 8.302 8.302 8.450 -0.148 N HA C CA CB H RESID 3 (Y): 2.085 0.105 -0.534 1.461 -0.161 0.282 RESID 4 (K): 0.170 0.138 -1.181 -0.182 -0.951 0.477 RESID 5 (L): 1.367 -0.329 0.190 -0.133 -2.406 -0.189 RESID 6 (I): 1.727 -0.624 0.227 0.387 -1.775 0.328 RESID 7 (L): -1.813 -0.083 -0.977 -0.632 -1.536 0.457 RESID 8 (N): 4.318 -0.325 -0.153 -1.164 -2.874 0.715 RESID 9 (L): 2.491 -0.218 1.101 -1.741 -2.288 -0.408 RESID 10 (K): 0.655 -0.427 3.618 2.742 -1.105 1.363 RESID 11 (Q): -4.195 0.391 1.408 -1.476 0.766 -0.294 RESID 12 (A): -1.202 -0.187 -1.180 0.918 0.972 -0.686 RESID 13 (K): -3.652 -0.083 0.936 0.568 0.496 -0.115 RESID 14 (E): -1.110 0.139 -1.197 0.003 1.148 0.317 RESID 15 (E): -0.599 0.044 0.372 0.077 0.277 0.027 RESID 16 (A): 1.313 0.040 0.366 -0.948 0.732 0.873 RESID 17 (I): -0.203 0.101 0.714 -0.103 -0.296 0.239 RESID 18 (K): -0.607 -0.228 -1.697 0.148 2.418 0.632 RESID 19 (E): 5.376 0.190 0.458 -1.501 -1.040 0.109 RESID 20 (A): 0.197 0.280 1.758 -1.184 2.941 1.219 RESID 21 (V): -3.403 -0.101 0.259 -0.054 -0.218 0.039 RESID 22 (D): -4.003 0.088 -1.849 -0.950 0.187 -0.778 RESID 23 (A): 0.348 -1.450 0.876 1.274 -2.764 0.311 RESID 24 (G): -0.471 ----- 1.714 -0.554 ----- 0.105 RESID 25 (I): 1.551 -0.140 1.753 0.529 0.376 -0.126 RESID 26 (A): -0.243 -0.332 -1.792 0.519 -0.487 -0.678 RESID 27 (E): 0.203 -0.730 -1.314 1.032 0.775 0.706 RESID 28 (K): -2.770 -0.225 0.265 0.873 0.414 -0.127 RESID 29 (Y): 0.566 -0.183 -0.254 0.928 -0.642 -0.483 RESID 30 (F): -0.714 0.180 0.620 -2.817 -0.746 -0.140 RESID 31 (K): 0.980 -0.415 -0.226 0.408 -0.105 0.148 RESID 32 (L): -3.163 -0.037 1.702 -0.242 -0.593 -0.414 RESID 33 (I): -0.690 -0.213 1.387 1.829 -0.059 -0.986 RESID 34 (A): -1.914 -0.211 0.142 -0.411 0.283 -0.247 RESID 35 (N): -0.366 -0.060 ----- -0.725 -0.425 0.202 RESID 36 (A): -1.726 -0.080 -0.084 -0.393 0.001 0.002 RESID 37 (K): -1.710 -0.049 -1.568 -1.750 0.471 -1.093 RESID 38 (T): -0.661 -0.312 ----- -0.069 -1.587 0.074 RESID 39 (V): 7.309 -0.311 ----- -0.535 -0.443 0.126 RESID 40 (E): 5.409 -0.118 0.669 -0.997 -0.936 0.385 RESID 41 (G): -1.665 ----- -1.381 0.053 ----- -0.217 RESID 42 (V): 2.166 -0.049 1.438 1.851 2.198 -0.520 RESID 43 (W): -0.380 0.288 0.688 -0.339 -1.254 0.984 RESID 44 (T): -1.595 0.098 1.082 -0.076 0.391 0.015 RESID 45 (Y): -1.401 0.180 0.252 0.567 -0.358 0.300 RESID 46 (K): 3.610 0.103 0.270 -0.337 -0.006 -1.001 RESID 47 (D): 2.746 -0.240 2.585 1.894 1.317 0.142 RESID 48 (E): -0.511 0.000 0.265 1.221 -1.000 1.393 RESID 49 (I): -3.711 0.230 2.108 0.691 0.053 -1.351 RESID 50 (K): 5.297 0.264 -0.459 -1.540 -0.527 0.516 RESID 51 (T): -2.653 0.397 0.288 1.563 2.191 -0.786 RESID 52 (F): 4.219 0.254 -0.798 -0.756 -0.347 0.835 RESID 53 (T): -1.309 0.121 -0.159 -0.294 -1.253 -0.216 RESID 54 (V): 0.125 -0.470 -0.511 0.093 -2.976 -0.048 RESID 55 (T): 0.962 -0.272 0.006 0.628 -0.545 -0.148 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 54 Average Difference: -0.245 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 52 Average Difference: 0.102 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 51 Average Difference: -0.229 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 54 Average Difference: -0.038 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 52 Average Difference: 0.290 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 54 Average Difference: -0.060 +/- 0.611 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 116.461 8.230 RESID 2 (T): HA 4.339 4.339 4.707 -0.368 RESID 2 (T): C 172.767 172.767 174.138 -1.371 RESID 2 (T): CA 63.395 63.395 62.312 1.083 RESID 2 (T): CB 68.565 68.565 69.409 -0.844 RESID 2 (T): H 8.893 8.893 8.474 0.419 RESID 3 (Y): N 127.529 127.529 128.177 -0.648 RESID 3 (Y): HA 5.309 5.309 5.204 0.105 RESID 3 (Y): C 174.699 174.699 175.655 -0.956 RESID 3 (Y): CA 57.699 57.699 55.875 1.824 RESID 3 (Y): CB 42.208 42.208 42.503 -0.295 RESID 3 (Y): H 8.919 8.919 9.276 -0.357 RESID 4 (K): N 121.034 121.034 120.625 0.409 RESID 4 (K): HA 5.407 5.407 5.043 0.364 RESID 4 (K): C 173.089 173.089 174.252 -1.163 RESID 4 (K): CA 54.996 54.996 55.126 -0.130 RESID 4 (K): CB 35.870 35.870 36.643 -0.773 RESID 4 (K): H 8.945 8.945 8.454 0.491 RESID 5 (L): N 126.040 126.040 124.778 1.262 RESID 5 (L): HA 5.033 5.033 5.349 -0.316 RESID 5 (L): C 174.919 174.919 174.804 0.115 RESID 5 (L): CA 52.306 52.306 52.504 -0.198 RESID 5 (L): CB 43.698 43.698 46.042 -2.344 RESID 5 (L): H 8.844 8.844 9.072 -0.228 RESID 6 (I): N 126.267 126.267 124.467 1.800 RESID 6 (I): HA 4.351 4.351 4.831 -0.480 RESID 6 (I): C 174.538 174.538 174.268 0.270 RESID 6 (I): CA 60.114 60.114 60.059 0.055 RESID 6 (I): CB 38.760 38.760 40.626 -1.866 RESID 6 (I): H 9.002 9.002 8.457 0.545 RESID 7 (L): N 126.130 126.130 128.130 -2.000 RESID 7 (L): HA 4.427 4.427 4.488 -0.061 RESID 7 (L): C 174.348 174.348 175.556 -1.208 RESID 7 (L): CA 53.515 53.515 54.303 -0.788 RESID 7 (L): CB 41.286 41.286 42.995 -1.709 RESID 7 (L): H 8.803 8.803 8.809 -0.006 RESID 8 (N): N 125.459 125.459 121.909 3.550 RESID 8 (N): HA 5.036 5.036 5.036 -0.000 RESID 8 (N): C 174.523 174.523 173.467 1.056 RESID 8 (N): CA 51.478 51.478 53.101 -1.623 RESID 8 (N): CB 37.826 37.826 40.114 -2.288 RESID 8 (N): H 8.927 8.927 8.447 0.480 RESID 9 (L): N 121.439 121.439 122.119 -0.680 RESID 9 (L): HA 4.627 4.627 4.858 -0.231 RESID 9 (L): C 177.304 177.304 176.358 0.946 RESID 9 (L): CA 53.238 53.238 55.020 -1.782 RESID 9 (L): CB 41.412 41.412 45.967 -4.555 RESID 9 (L): H 7.561 7.561 7.812 -0.251 RESID 10 (K): N 120.764 120.764 124.190 -3.426 RESID 10 (K): HA 3.895 3.895 3.914 -0.019 RESID 10 (K): C 179.513 179.513 176.013 3.500 RESID 10 (K): CA 59.572 59.572 57.403 2.170 RESID 10 (K): CB 31.798 31.798 30.791 1.007 RESID 10 (K): H 9.118 9.118 9.112 0.006 RESID 11 (Q): N 113.281 113.281 112.154 1.127 RESID 11 (Q): HA 4.319 4.319 3.852 0.467 RESID 11 (Q): C 175.431 175.431 174.284 1.147 RESID 11 (Q): CA 55.830 55.830 57.451 -1.621 RESID 11 (Q): CB 29.193 29.193 28.114 1.079 RESID 11 (Q): H 8.502 8.502 8.382 0.120 RESID 12 (A): N 119.764 119.764 121.873 -2.109 RESID 12 (A): HA 4.346 4.346 4.604 -0.258 RESID 12 (A): C 174.319 174.319 176.002 -1.683 RESID 12 (A): CA 52.243 52.243 51.001 1.242 RESID 12 (A): CB 21.442 21.442 19.966 1.476 RESID 12 (A): H 7.012 7.012 7.604 -0.592 RESID 13 (K): N 120.817 120.817 123.266 -2.449 RESID 13 (K): HA 5.265 5.265 5.372 -0.107 RESID 13 (K): C 176.367 176.367 176.054 0.313 RESID 13 (K): CA 55.065 55.065 55.218 -0.153 RESID 13 (K): CB 33.613 33.613 33.673 -0.060 RESID 13 (K): H 8.243 8.243 8.505 -0.262 RESID 14 (E): N 123.440 123.440 122.407 1.033 RESID 14 (E): HA 4.749 4.749 4.624 0.125 RESID 14 (E): C 174.011 174.011 174.432 -0.421 RESID 14 (E): CA 54.677 54.677 55.697 -1.020 RESID 14 (E): CB 34.283 34.283 34.517 -0.234 RESID 14 (E): H 8.546 8.546 8.301 0.245 RESID 15 (E): N 119.930 119.930 120.675 -0.745 RESID 15 (E): HA 5.497 5.497 5.435 0.062 RESID 15 (E): C 175.460 175.460 175.407 0.053 RESID 15 (E): CA 54.509 54.509 54.333 0.176 RESID 15 (E): CB 34.081 34.081 33.258 0.823 RESID 15 (E): H 8.597 8.597 8.547 0.050 RESID 16 (A): N 124.293 124.293 123.366 0.927 RESID 16 (A): HA 4.861 4.861 4.800 0.061 RESID 16 (A): C 174.919 174.919 174.573 0.346 RESID 16 (A): CA 51.036 51.036 51.999 -0.964 RESID 16 (A): CB 22.555 22.555 21.843 0.712 RESID 16 (A): H 8.985 8.985 8.281 0.704 RESID 17 (I): N 116.494 116.494 116.804 -0.310 RESID 17 (I): HA 5.548 5.548 5.388 0.160 RESID 17 (I): C 175.694 175.694 174.930 0.764 RESID 17 (I): CA 59.573 59.573 59.662 -0.089 RESID 17 (I): CB 42.149 42.149 42.322 -0.173 RESID 17 (I): H 8.591 8.591 8.339 0.252 RESID 18 (K): N 123.297 123.297 123.447 -0.150 RESID 18 (K): HA 4.385 4.385 4.663 -0.278 RESID 18 (K): C 173.792 173.792 174.868 -1.076 RESID 18 (K): CA 54.872 54.872 54.557 0.315 RESID 18 (K): CB 37.071 37.071 35.797 1.274 RESID 18 (K): H 9.090 9.090 8.465 0.625 RESID 19 (E): N 129.931 129.931 122.995 6.936 RESID 19 (E): HA 5.048 5.048 5.309 -0.261 RESID 19 (E): C 175.972 175.972 175.338 0.634 RESID 19 (E): CA 54.989 54.989 55.421 -0.432 RESID 19 (E): CB 29.279 29.279 30.816 -1.537 RESID 19 (E): H 8.763 8.763 8.711 0.052 RESID 20 (A): N 127.472 127.472 128.346 -0.874 RESID 20 (A): HA 4.797 4.797 4.645 0.152 RESID 20 (A): C 177.714 177.714 175.940 1.774 RESID 20 (A): CA 50.658 50.658 51.271 -0.613 RESID 20 (A): CB 23.421 23.421 20.996 2.425 RESID 20 (A): H 9.331 9.331 7.981 1.350 RESID 21 (V): N 115.345 115.345 118.970 -3.625 RESID 21 (V): HA 4.157 4.157 3.923 0.234 RESID 21 (V): C 176.075 176.075 175.390 0.685 RESID 21 (V): CA 63.479 63.479 64.137 -0.658 RESID 21 (V): CB 31.962 31.962 32.235 -0.273 RESID 21 (V): H 8.511 8.511 8.483 0.028 RESID 22 (D): N 114.505 114.505 117.785 -3.280 RESID 22 (D): HA 4.838 4.838 4.782 0.056 RESID 22 (D): C 174.889 174.889 176.170 -1.281 RESID 22 (D): CA 52.694 52.694 53.069 -0.375 RESID 22 (D): CB 42.898 42.898 42.538 0.359 RESID 22 (D): H 7.085 7.085 7.703 -0.618 RESID 23 (A): N 121.563 121.563 120.901 0.662 RESID 23 (A): HA 3.046 3.046 4.385 -1.339 RESID 23 (A): C 179.499 179.499 178.944 0.555 RESID 23 (A): CA 54.523 54.523 53.411 1.111 RESID 23 (A): CB 17.516 17.516 19.771 -2.255 RESID 23 (A): H 8.509 8.509 8.224 0.285 RESID 24 (G): N 108.327 108.327 108.058 0.269 RESID 24 (G): C 177.289 177.289 175.892 1.397 RESID 24 (G): CA 46.771 46.771 46.906 -0.135 RESID 24 (G): H 8.475 8.475 8.825 -0.350 RESID 25 (I): N 123.383 123.383 121.261 2.122 RESID 25 (I): HA 3.593 3.593 3.752 -0.159 RESID 25 (I): C 179.565 179.565 177.247 2.318 RESID 25 (I): CA 63.226 63.226 62.255 0.971 RESID 25 (I): CB 37.214 37.214 36.691 0.523 RESID 25 (I): H 7.679 7.679 7.456 0.223 RESID 26 (A): N 121.602 121.602 121.824 -0.222 RESID 26 (A): HA 3.211 3.211 3.534 -0.323 RESID 26 (A): C 176.923 176.923 178.709 -1.786 RESID 26 (A): CA 55.334 55.334 54.788 0.546 RESID 26 (A): CB 17.151 17.151 17.604 -0.453 RESID 26 (A): H 6.773 6.773 7.418 -0.645 RESID 27 (E): N 117.669 117.669 117.274 0.395 RESID 27 (E): HA 2.800 2.800 3.567 -0.767 RESID 27 (E): C 177.392 177.392 178.700 -1.308 RESID 27 (E): CA 60.080 60.080 58.993 1.087 RESID 27 (E): CB 29.227 29.227 28.482 0.745 RESID 27 (E): H 8.453 8.453 7.767 0.686 RESID 28 (K): N 116.180 116.180 118.773 -2.593 RESID 28 (K): HA 3.635 3.635 3.865 -0.230 RESID 28 (K): C 179.089 179.089 178.317 0.772 RESID 28 (K): CA 59.669 59.669 58.699 0.970 RESID 28 (K): CB 32.317 32.317 31.929 0.388 RESID 28 (K): H 7.206 7.206 7.300 -0.094 RESID 29 (Y): N 119.446 119.446 118.138 1.308 RESID 29 (Y): HA 4.151 4.151 4.381 -0.230 RESID 29 (Y): C 177.699 177.699 177.800 -0.101 RESID 29 (Y): CA 60.943 60.943 59.838 1.105 RESID 29 (Y): CB 37.999 37.999 38.940 -0.941 RESID 29 (Y): H 6.970 6.970 7.358 -0.388 RESID 30 (F): N 118.833 118.833 119.565 -0.732 RESID 30 (F): HA 4.484 4.484 4.307 0.177 RESID 30 (F): C 178.665 178.665 178.139 0.526 RESID 30 (F): CA 57.095 57.095 60.099 -3.004 RESID 30 (F): CB 37.691 37.691 38.410 -0.719 RESID 30 (F): H 8.697 8.697 8.899 -0.202 RESID 31 (K): N 121.569 121.569 119.958 1.611 RESID 31 (K): HA 4.023 4.023 4.354 -0.331 RESID 31 (K): C 178.943 178.943 178.646 0.297 RESID 31 (K): CA 59.745 59.745 59.315 0.430 RESID 31 (K): CB 31.669 31.669 32.102 -0.433 RESID 31 (K): H 8.823 8.823 8.662 0.161 RESID 32 (L): N 118.752 118.752 121.856 -3.104 RESID 32 (L): HA 4.059 4.059 4.142 -0.083 RESID 32 (L): C 180.904 180.904 178.923 1.981 RESID 32 (L): CA 57.861 57.861 58.006 -0.145 RESID 32 (L): CB 41.272 41.272 42.093 -0.821 RESID 32 (L): H 7.066 7.066 7.396 -0.330 RESID 33 (I): N 118.948 118.948 119.727 -0.779 RESID 33 (I): HA 3.746 3.746 4.047 -0.301 RESID 33 (I): C 178.767 178.767 177.115 1.652 RESID 33 (I): CA 63.749 63.749 61.490 2.259 RESID 33 (I): CB 37.561 37.561 37.722 -0.161 RESID 33 (I): H 7.246 7.246 8.759 -1.513 RESID 34 (A): N 121.262 121.262 122.620 -1.358 RESID 34 (A): HA 3.853 3.853 4.029 -0.176 RESID 34 (A): C 179.674 179.674 179.548 0.126 RESID 34 (A): CA 55.064 55.064 55.693 -0.629 RESID 34 (A): CB 18.662 18.662 18.502 0.161 RESID 34 (A): H 8.489 8.489 8.767 -0.278 RESID 35 (N): N 116.229 116.229 115.579 0.650 RESID 35 (N): HA 4.564 4.564 4.756 -0.192 RESID 35 (N): CA 55.298 55.298 55.573 -0.275 RESID 35 (N): CB 38.224 38.224 39.050 -0.826 RESID 35 (N): H 8.400 8.400 8.009 0.391 RESID 36 (A): N 120.518 120.518 121.999 -1.481 RESID 36 (A): HA 4.215 4.215 4.326 -0.111 RESID 36 (A): C 178.811 178.811 179.065 -0.254 RESID 36 (A): CA 53.755 53.755 54.275 -0.520 RESID 36 (A): CB 19.006 19.006 18.944 0.062 RESID 36 (A): H 7.513 7.513 7.575 -0.062 RESID 37 (K): N 116.281 116.281 117.348 -1.067 RESID 37 (K): HA 4.329 4.329 4.448 -0.119 RESID 37 (K): C 175.870 175.870 177.539 -1.669 RESID 37 (K): CA 56.065 56.065 57.394 -1.329 RESID 37 (K): CB 33.971 33.971 33.591 0.380 RESID 37 (K): H 7.515 7.515 8.822 -1.307 RESID 38 (T): N 113.670 113.670 110.847 2.823 RESID 38 (T): HA 4.266 4.266 4.620 -0.354 RESID 38 (T): CA 61.281 61.281 60.802 0.479 RESID 38 (T): CB 69.124 69.124 71.676 -2.552 RESID 38 (T): H 7.989 7.989 7.746 0.243 RESID 39 (V): N 120.752 120.752 113.607 7.145 RESID 39 (V): HA 4.244 4.244 4.401 -0.157 RESID 39 (V): CA 62.307 62.307 63.081 -0.774 RESID 39 (V): CB 32.795 32.795 32.995 -0.200 RESID 39 (V): H 8.276 8.276 8.177 0.099 RESID 40 (E): N 124.272 124.272 120.858 3.414 RESID 40 (E): HA 4.559 4.559 4.642 -0.083 RESID 40 (E): C 175.489 175.489 174.947 0.542 RESID 40 (E): CA 55.265 55.265 56.591 -1.326 RESID 40 (E): CB 30.554 30.554 31.200 -0.646 RESID 40 (E): H 8.634 8.634 8.096 0.538 RESID 41 (G): N 107.742 107.742 109.023 -1.281 RESID 41 (G): C 172.197 172.197 173.657 -1.460 RESID 41 (G): CA 45.120 45.120 44.971 0.149 RESID 41 (G): H 8.073 8.073 8.494 -0.421 RESID 42 (V): N 120.317 120.317 119.253 1.064 RESID 42 (V): HA 4.362 4.362 4.389 -0.027 RESID 42 (V): C 176.821 176.821 175.491 1.330 RESID 42 (V): CA 62.184 62.184 60.404 1.780 RESID 42 (V): CB 33.141 33.141 30.275 2.866 RESID 42 (V): H 8.181 8.181 8.490 -0.309 RESID 43 (W): N 131.015 131.015 131.071 -0.056 RESID 43 (W): HA 5.254 5.254 5.018 0.236 RESID 43 (W): C 177.172 177.172 176.591 0.581 RESID 43 (W): CA 57.710 57.710 57.910 -0.200 RESID 43 (W): CB 29.747 29.747 30.752 -1.005 RESID 43 (W): H 9.414 9.414 8.404 1.010 RESID 44 (T): N 114.880 114.880 116.386 -1.506 RESID 44 (T): HA 4.780 4.780 4.716 0.064 RESID 44 (T): C 172.782 172.782 171.623 1.159 RESID 44 (T): CA 60.632 60.632 60.739 -0.107 RESID 44 (T): CB 72.470 72.470 71.823 0.647 RESID 44 (T): H 9.290 9.290 9.193 0.097 RESID 45 (Y): N 121.269 121.269 123.494 -2.225 RESID 45 (Y): HA 5.019 5.019 4.895 0.124 RESID 45 (Y): C 173.938 173.938 173.641 0.297 RESID 45 (Y): CA 56.660 56.660 56.013 0.647 RESID 45 (Y): CB 41.092 41.092 41.351 -0.259 RESID 45 (Y): H 8.683 8.683 8.431 0.252 RESID 46 (K): N 128.474 128.474 124.806 3.668 RESID 46 (K): HA 4.329 4.329 4.248 0.081 RESID 46 (K): C 175.460 175.460 175.185 0.275 RESID 46 (K): CA 53.937 53.937 53.932 0.005 RESID 46 (K): CB 33.854 33.854 33.741 0.113 RESID 46 (K): H 7.335 7.335 8.192 -0.857 RESID 47 (D): N 126.611 126.611 123.703 2.908 RESID 47 (D): HA 4.007 4.007 4.258 -0.251 RESID 47 (D): C 179.557 179.557 177.688 1.869 RESID 47 (D): CA 57.247 57.247 55.576 1.671 RESID 47 (D): CB 42.242 42.242 41.111 1.131 RESID 47 (D): H 8.756 8.756 8.578 0.178 RESID 48 (E): N 118.380 118.380 119.808 -1.428 RESID 48 (E): HA 4.068 4.068 4.067 0.001 RESID 48 (E): C 177.392 177.392 176.548 0.844 RESID 48 (E): CA 59.787 59.787 58.553 1.234 RESID 48 (E): CB 28.749 28.749 29.502 -0.753 RESID 48 (E): H 9.789 9.789 8.408 1.381 RESID 49 (I): N 105.619 105.619 110.458 -4.839 RESID 49 (I): HA 4.582 4.582 4.229 0.353 RESID 49 (I): C 175.943 175.943 174.380 1.563 RESID 49 (I): CA 60.145 60.145 59.778 0.367 RESID 49 (I): CB 38.108 38.108 38.834 -0.726 RESID 49 (I): H 6.363 6.363 7.480 -1.117 RESID 50 (K): N 124.337 124.337 118.981 5.356 RESID 50 (K): HA 4.214 4.214 3.869 0.345 RESID 50 (K): C 174.904 174.904 174.936 -0.032 RESID 50 (K): CA 55.770 55.770 56.973 -1.203 RESID 50 (K): CB 29.234 29.234 29.337 -0.103 RESID 50 (K): H 7.842 7.842 7.824 0.018 RESID 51 (T): N 109.490 109.490 114.959 -5.469 RESID 51 (T): HA 5.672 5.672 5.126 0.546 RESID 51 (T): C 173.909 173.909 172.900 1.009 RESID 51 (T): CA 62.090 62.090 61.240 0.850 RESID 51 (T): CB 73.029 73.029 71.357 1.672 RESID 51 (T): H 7.018 7.018 7.638 -0.620 RESID 52 (F): N 130.891 130.891 128.505 2.386 RESID 52 (F): HA 5.573 5.573 5.441 0.132 RESID 52 (F): C 174.231 174.231 174.884 -0.653 RESID 52 (F): CA 57.059 57.059 57.508 -0.449 RESID 52 (F): CB 42.100 42.100 42.462 -0.362 RESID 52 (F): H 10.230 10.230 9.365 0.865 RESID 53 (T): N 118.169 118.169 119.658 -1.489 RESID 53 (T): HA 5.175 5.175 5.048 0.127 RESID 53 (T): C 172.402 172.402 172.645 -0.243 RESID 53 (T): CA 61.362 61.362 61.341 0.021 RESID 53 (T): CB 70.678 70.678 71.893 -1.215 RESID 53 (T): H 9.127 9.127 9.338 -0.211 RESID 54 (V): N 124.916 124.916 124.998 -0.082 RESID 54 (V): HA 4.444 4.444 4.824 -0.380 RESID 54 (V): C 173.821 173.821 174.337 -0.516 RESID 54 (V): CA 59.469 59.469 59.281 0.188 RESID 54 (V): CB 32.849 32.849 35.048 -2.199 RESID 54 (V): H 8.492 8.492 8.384 0.108 RESID 55 (T): N 122.431 122.431 122.918 -0.487 RESID 55 (T): HA 4.827 4.827 5.099 -0.272 RESID 55 (T): C 173.806 173.806 173.414 0.392 RESID 55 (T): CA 60.881 60.881 60.743 0.138 RESID 55 (T): CB 71.267 71.267 71.875 -0.608 RESID 55 (T): H 8.302 8.302 8.450 -0.148 N HA C CA CB H RESID 3 (Y): -0.648 0.105 -0.956 1.824 -0.295 -0.357 RESID 4 (K): 0.409 0.364 -1.163 -0.130 -0.773 0.491 RESID 5 (L): 1.262 -0.316 0.115 -0.198 -2.344 -0.228 RESID 6 (I): 1.800 -0.480 0.270 0.055 -1.866 0.545 RESID 7 (L): -2.000 -0.061 -1.208 -0.788 -1.709 -0.006 RESID 8 (N): 3.550 -0.000 1.056 -1.623 -2.288 0.480 RESID 9 (L): -0.680 -0.231 0.946 -1.782 -4.555 -0.251 RESID 10 (K): -3.426 -0.019 3.500 2.170 1.007 0.006 RESID 11 (Q): 1.127 0.467 1.147 -1.621 1.079 0.120 RESID 12 (A): -2.109 -0.258 -1.683 1.242 1.476 -0.592 RESID 13 (K): -2.449 -0.107 0.313 -0.153 -0.060 -0.262 RESID 14 (E): 1.033 0.125 -0.421 -1.020 -0.234 0.245 RESID 15 (E): -0.745 0.062 0.053 0.176 0.823 0.050 RESID 16 (A): 0.927 0.061 0.346 -0.964 0.712 0.704 RESID 17 (I): -0.310 0.160 0.764 -0.089 -0.173 0.252 RESID 18 (K): -0.150 -0.278 -1.076 0.315 1.274 0.625 RESID 19 (E): 6.936 -0.261 0.634 -0.432 -1.537 0.052 RESID 20 (A): -0.874 0.152 1.774 -0.613 2.425 1.350 RESID 21 (V): -3.625 0.234 0.685 -0.658 -0.273 0.028 RESID 22 (D): -3.280 0.056 -1.281 -0.375 0.359 -0.618 RESID 23 (A): 0.662 -1.339 0.555 1.111 -2.255 0.285 RESID 24 (G): 0.269 ----- 1.397 -0.135 ----- -0.350 RESID 25 (I): 2.122 -0.159 2.318 0.971 0.523 0.223 RESID 26 (A): -0.222 -0.323 -1.786 0.546 -0.453 -0.645 RESID 27 (E): 0.395 -0.767 -1.308 1.087 0.745 0.686 RESID 28 (K): -2.593 -0.230 0.772 0.970 0.388 -0.094 RESID 29 (Y): 1.308 -0.230 -0.101 1.105 -0.941 -0.388 RESID 30 (F): -0.732 0.177 0.526 -3.004 -0.719 -0.202 RESID 31 (K): 1.611 -0.331 0.297 0.430 -0.433 0.161 RESID 32 (L): -3.104 -0.083 1.981 -0.145 -0.821 -0.330 RESID 33 (I): -0.779 -0.301 1.652 2.259 -0.161 -1.513 RESID 34 (A): -1.358 -0.176 0.126 -0.629 0.161 -0.278 RESID 35 (N): 0.650 -0.192 ----- -0.275 -0.826 0.391 RESID 36 (A): -1.481 -0.111 -0.254 -0.520 0.062 -0.062 RESID 37 (K): -1.067 -0.119 -1.669 -1.329 0.380 -1.307 RESID 38 (T): 2.823 -0.354 ----- 0.479 -2.552 0.243 RESID 39 (V): 7.145 -0.157 ----- -0.774 -0.200 0.099 RESID 40 (E): 3.414 -0.083 0.542 -1.326 -0.646 0.538 RESID 41 (G): -1.281 ----- -1.460 0.149 ----- -0.421 RESID 42 (V): 1.064 -0.027 1.330 1.780 2.866 -0.309 RESID 43 (W): -0.056 0.236 0.581 -0.200 -1.005 1.010 RESID 44 (T): -1.506 0.064 1.159 -0.107 0.647 0.097 RESID 45 (Y): -2.225 0.124 0.297 0.647 -0.259 0.252 RESID 46 (K): 3.668 0.081 0.275 0.005 0.113 -0.857 RESID 47 (D): 2.908 -0.251 1.869 1.671 1.131 0.178 RESID 48 (E): -1.428 0.001 0.844 1.234 -0.753 1.381 RESID 49 (I): -4.839 0.353 1.563 0.367 -0.726 -1.117 RESID 50 (K): 5.356 0.345 -0.032 -1.203 -0.103 0.018 RESID 51 (T): -5.469 0.546 1.009 0.850 1.672 -0.620 RESID 52 (F): 2.386 0.132 -0.653 -0.449 -0.362 0.865 RESID 53 (T): -1.489 0.127 -0.243 0.021 -1.215 -0.211 RESID 54 (V): -0.082 -0.380 -0.516 0.188 -2.199 0.108 RESID 55 (T): -0.487 -0.272 0.392 0.138 -0.608 -0.148 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 54 Average Difference: -0.196 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 52 Average Difference: 0.083 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 51 Average Difference: -0.273 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 54 Average Difference: -0.043 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 52 Average Difference: 0.314 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 54 Average Difference: -0.014 +/- 0.573 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 122.995 1.696 RESID 2 (T): HA 4.339 4.339 4.786 -0.447 RESID 2 (T): C 172.767 172.767 173.990 -1.223 RESID 2 (T): CA 63.395 63.395 62.553 0.842 RESID 2 (T): CB 68.565 68.565 69.352 -0.787 RESID 2 (T): H 8.893 8.893 8.502 0.391 RESID 3 (Y): N 127.529 127.529 124.958 2.571 RESID 3 (Y): HA 5.309 5.309 5.085 0.224 RESID 3 (Y): C 174.699 174.699 175.486 -0.787 RESID 3 (Y): CA 57.699 57.699 55.942 1.757 RESID 3 (Y): CB 42.208 42.208 42.543 -0.335 RESID 3 (Y): H 8.919 8.919 9.161 -0.242 RESID 4 (K): N 121.034 121.034 120.589 0.445 RESID 4 (K): HA 5.407 5.407 5.105 0.302 RESID 4 (K): C 173.089 173.089 174.183 -1.094 RESID 4 (K): CA 54.996 54.996 54.985 0.011 RESID 4 (K): CB 35.870 35.870 36.762 -0.892 RESID 4 (K): H 8.945 8.945 8.463 0.482 RESID 5 (L): N 126.040 126.040 125.000 1.040 RESID 5 (L): HA 5.033 5.033 5.313 -0.280 RESID 5 (L): C 174.919 174.919 174.707 0.212 RESID 5 (L): CA 52.306 52.306 52.478 -0.172 RESID 5 (L): CB 43.698 43.698 45.954 -2.256 RESID 5 (L): H 8.844 8.844 9.050 -0.206 RESID 6 (I): N 126.267 126.267 123.949 2.318 RESID 6 (I): HA 4.351 4.351 4.856 -0.505 RESID 6 (I): C 174.538 174.538 174.179 0.359 RESID 6 (I): CA 60.114 60.114 58.691 1.423 RESID 6 (I): CB 38.760 38.760 39.773 -1.013 RESID 6 (I): H 9.002 9.002 8.613 0.389 RESID 7 (L): N 126.130 126.130 127.930 -1.800 RESID 7 (L): HA 4.427 4.427 4.386 0.041 RESID 7 (L): C 174.348 174.348 175.341 -0.993 RESID 7 (L): CA 53.515 53.515 54.351 -0.836 RESID 7 (L): CB 41.286 41.286 43.165 -1.879 RESID 7 (L): H 8.803 8.803 8.579 0.224 RESID 8 (N): N 125.459 125.459 122.072 3.387 RESID 8 (N): HA 5.036 5.036 5.471 -0.435 RESID 8 (N): C 174.523 174.523 173.914 0.609 RESID 8 (N): CA 51.478 51.478 52.528 -1.050 RESID 8 (N): CB 37.826 37.826 39.877 -2.051 RESID 8 (N): H 8.927 8.927 8.431 0.496 RESID 9 (L): N 121.439 121.439 122.288 -0.849 RESID 9 (L): HA 4.627 4.627 4.692 -0.065 RESID 9 (L): C 177.304 177.304 176.777 0.527 RESID 9 (L): CA 53.238 53.238 52.283 0.955 RESID 9 (L): CB 41.412 41.412 40.064 1.348 RESID 9 (L): H 7.561 7.561 8.093 -0.532 RESID 10 (K): N 120.764 120.764 122.427 -1.663 RESID 10 (K): HA 3.895 3.895 3.938 -0.043 RESID 10 (K): C 179.513 179.513 176.478 3.035 RESID 10 (K): CA 59.572 59.572 56.980 2.592 RESID 10 (K): CB 31.798 31.798 32.503 -0.705 RESID 10 (K): H 9.118 9.118 7.883 1.235 RESID 11 (Q): N 113.281 113.281 117.873 -4.592 RESID 11 (Q): HA 4.319 4.319 3.931 0.388 RESID 11 (Q): C 175.431 175.431 173.845 1.586 RESID 11 (Q): CA 55.830 55.830 57.004 -1.174 RESID 11 (Q): CB 29.193 29.193 27.970 1.223 RESID 11 (Q): H 8.502 8.502 8.814 -0.312 RESID 12 (A): N 119.764 119.764 120.299 -0.535 RESID 12 (A): HA 4.346 4.346 4.609 -0.263 RESID 12 (A): C 174.319 174.319 175.681 -1.362 RESID 12 (A): CA 52.243 52.243 50.682 1.561 RESID 12 (A): CB 21.442 21.442 20.850 0.592 RESID 12 (A): H 7.012 7.012 7.981 -0.969 RESID 13 (K): N 120.817 120.817 123.040 -2.223 RESID 13 (K): HA 5.265 5.265 5.531 -0.266 RESID 13 (K): C 176.367 176.367 175.292 1.075 RESID 13 (K): CA 55.065 55.065 54.163 0.902 RESID 13 (K): CB 33.613 33.613 34.665 -1.052 RESID 13 (K): H 8.243 8.243 8.445 -0.202 RESID 14 (E): N 123.440 123.440 122.316 1.124 RESID 14 (E): HA 4.749 4.749 4.683 0.066 RESID 14 (E): C 174.011 174.011 174.535 -0.524 RESID 14 (E): CA 54.677 54.677 54.785 -0.108 RESID 14 (E): CB 34.283 34.283 34.317 -0.034 RESID 14 (E): H 8.546 8.546 8.314 0.232 RESID 15 (E): N 119.930 119.930 120.757 -0.827 RESID 15 (E): HA 5.497 5.497 5.546 -0.049 RESID 15 (E): C 175.460 175.460 175.421 0.039 RESID 15 (E): CA 54.509 54.509 54.593 -0.084 RESID 15 (E): CB 34.081 34.081 33.061 1.020 RESID 15 (E): H 8.597 8.597 8.623 -0.026 RESID 16 (A): N 124.293 124.293 122.764 1.529 RESID 16 (A): HA 4.861 4.861 4.721 0.140 RESID 16 (A): C 174.919 174.919 174.934 -0.015 RESID 16 (A): CA 51.036 51.036 52.015 -0.979 RESID 16 (A): CB 22.555 22.555 21.403 1.152 RESID 16 (A): H 8.985 8.985 8.109 0.876 RESID 17 (I): N 116.494 116.494 116.492 0.002 RESID 17 (I): HA 5.548 5.548 5.380 0.168 RESID 17 (I): C 175.694 175.694 174.747 0.947 RESID 17 (I): CA 59.573 59.573 59.768 -0.195 RESID 17 (I): CB 42.149 42.149 42.333 -0.184 RESID 17 (I): H 8.591 8.591 8.362 0.229 RESID 18 (K): N 123.297 123.297 123.279 0.018 RESID 18 (K): HA 4.385 4.385 4.674 -0.289 RESID 18 (K): C 173.792 173.792 175.045 -1.253 RESID 18 (K): CA 54.872 54.872 54.439 0.433 RESID 18 (K): CB 37.071 37.071 35.521 1.550 RESID 18 (K): H 9.090 9.090 8.363 0.727 RESID 19 (E): N 129.931 129.931 122.721 7.210 RESID 19 (E): HA 5.048 5.048 5.274 -0.226 RESID 19 (E): C 175.972 175.972 175.473 0.499 RESID 19 (E): CA 54.989 54.989 55.759 -0.770 RESID 19 (E): CB 29.279 29.279 30.747 -1.468 RESID 19 (E): H 8.763 8.763 8.716 0.047 RESID 20 (A): N 127.472 127.472 127.828 -0.356 RESID 20 (A): HA 4.797 4.797 4.629 0.168 RESID 20 (A): C 177.714 177.714 175.736 1.978 RESID 20 (A): CA 50.658 50.658 51.008 -0.350 RESID 20 (A): CB 23.421 23.421 20.612 2.809 RESID 20 (A): H 9.331 9.331 8.046 1.285 RESID 21 (V): N 115.345 115.345 119.451 -4.106 RESID 21 (V): HA 4.157 4.157 3.973 0.184 RESID 21 (V): C 176.075 176.075 175.523 0.552 RESID 21 (V): CA 63.479 63.479 64.568 -1.089 RESID 21 (V): CB 31.962 31.962 31.899 0.063 RESID 21 (V): H 8.511 8.511 8.439 0.072 RESID 22 (D): N 114.505 114.505 118.341 -3.836 RESID 22 (D): HA 4.838 4.838 4.761 0.077 RESID 22 (D): C 174.889 174.889 175.849 -0.960 RESID 22 (D): CA 52.694 52.694 53.373 -0.679 RESID 22 (D): CB 42.898 42.898 42.522 0.376 RESID 22 (D): H 7.085 7.085 7.711 -0.626 RESID 23 (A): N 121.563 121.563 119.648 1.915 RESID 23 (A): HA 3.046 3.046 4.418 -1.372 RESID 23 (A): C 179.499 179.499 178.901 0.598 RESID 23 (A): CA 54.523 54.523 53.059 1.464 RESID 23 (A): CB 17.516 17.516 20.431 -2.915 RESID 23 (A): H 8.509 8.509 8.086 0.423 RESID 24 (G): N 108.327 108.327 108.742 -0.415 RESID 24 (G): C 177.289 177.289 175.624 1.665 RESID 24 (G): CA 46.771 46.771 47.358 -0.587 RESID 24 (G): H 8.475 8.475 8.564 -0.089 RESID 25 (I): N 123.383 123.383 121.814 1.569 RESID 25 (I): HA 3.593 3.593 3.726 -0.133 RESID 25 (I): C 179.565 179.565 177.834 1.731 RESID 25 (I): CA 63.226 63.226 62.657 0.569 RESID 25 (I): CB 37.214 37.214 36.834 0.380 RESID 25 (I): H 7.679 7.679 7.858 -0.179 RESID 26 (A): N 121.602 121.602 121.897 -0.295 RESID 26 (A): HA 3.211 3.211 3.537 -0.326 RESID 26 (A): C 176.923 176.923 178.654 -1.731 RESID 26 (A): CA 55.334 55.334 54.819 0.515 RESID 26 (A): CB 17.151 17.151 17.722 -0.571 RESID 26 (A): H 6.773 6.773 7.493 -0.720 RESID 27 (E): N 117.669 117.669 117.761 -0.092 RESID 27 (E): HA 2.800 2.800 3.504 -0.704 RESID 27 (E): C 177.392 177.392 178.702 -1.310 RESID 27 (E): CA 60.080 60.080 59.069 1.011 RESID 27 (E): CB 29.227 29.227 28.467 0.760 RESID 27 (E): H 8.453 8.453 7.793 0.660 RESID 28 (K): N 116.180 116.180 119.554 -3.374 RESID 28 (K): HA 3.635 3.635 3.840 -0.205 RESID 28 (K): C 179.089 179.089 179.219 -0.130 RESID 28 (K): CA 59.669 59.669 58.956 0.713 RESID 28 (K): CB 32.317 32.317 32.012 0.305 RESID 28 (K): H 7.206 7.206 7.312 -0.106 RESID 29 (Y): N 119.446 119.446 119.812 -0.366 RESID 29 (Y): HA 4.151 4.151 4.243 -0.092 RESID 29 (Y): C 177.699 177.699 178.142 -0.443 RESID 29 (Y): CA 60.943 60.943 60.029 0.914 RESID 29 (Y): CB 37.999 37.999 38.209 -0.210 RESID 29 (Y): H 6.970 6.970 7.391 -0.421 RESID 30 (F): N 118.833 118.833 119.219 -0.386 RESID 30 (F): HA 4.484 4.484 4.335 0.149 RESID 30 (F): C 178.665 178.665 178.049 0.616 RESID 30 (F): CA 57.095 57.095 59.736 -2.640 RESID 30 (F): CB 37.691 37.691 38.468 -0.777 RESID 30 (F): H 8.697 8.697 8.805 -0.108 RESID 31 (K): N 121.569 121.569 120.366 1.203 RESID 31 (K): HA 4.023 4.023 4.417 -0.394 RESID 31 (K): C 178.943 178.943 179.170 -0.227 RESID 31 (K): CA 59.745 59.745 59.153 0.592 RESID 31 (K): CB 31.669 31.669 31.785 -0.116 RESID 31 (K): H 8.823 8.823 8.731 0.092 RESID 32 (L): N 118.752 118.752 122.093 -3.341 RESID 32 (L): HA 4.059 4.059 4.056 0.003 RESID 32 (L): C 180.904 180.904 179.226 1.678 RESID 32 (L): CA 57.861 57.861 58.236 -0.375 RESID 32 (L): CB 41.272 41.272 41.873 -0.601 RESID 32 (L): H 7.066 7.066 7.836 -0.770 RESID 33 (I): N 118.948 118.948 119.394 -0.446 RESID 33 (I): HA 3.746 3.746 3.989 -0.243 RESID 33 (I): C 178.767 178.767 177.315 1.452 RESID 33 (I): CA 63.749 63.749 61.801 1.948 RESID 33 (I): CB 37.561 37.561 37.597 -0.036 RESID 33 (I): H 7.246 7.246 7.985 -0.739 RESID 34 (A): N 121.262 121.262 122.896 -1.634 RESID 34 (A): HA 3.853 3.853 4.049 -0.196 RESID 34 (A): C 179.674 179.674 179.479 0.195 RESID 34 (A): CA 55.064 55.064 55.644 -0.580 RESID 34 (A): CB 18.662 18.662 18.412 0.250 RESID 34 (A): H 8.489 8.489 8.605 -0.116 RESID 35 (N): N 116.229 116.229 116.280 -0.051 RESID 35 (N): HA 4.564 4.564 4.816 -0.252 RESID 35 (N): CA 55.298 55.298 55.227 0.071 RESID 35 (N): CB 38.224 38.224 38.793 -0.569 RESID 35 (N): H 8.400 8.400 8.335 0.065 RESID 36 (A): N 120.518 120.518 121.366 -0.848 RESID 36 (A): HA 4.215 4.215 4.259 -0.044 RESID 36 (A): C 178.811 178.811 179.135 -0.324 RESID 36 (A): CA 53.755 53.755 53.830 -0.074 RESID 36 (A): CB 19.006 19.006 19.029 -0.023 RESID 36 (A): H 7.513 7.513 7.555 -0.042 RESID 37 (K): N 116.281 116.281 118.059 -1.778 RESID 37 (K): HA 4.329 4.329 4.268 0.061 RESID 37 (K): C 175.870 175.870 177.300 -1.430 RESID 37 (K): CA 56.065 56.065 57.947 -1.882 RESID 37 (K): CB 33.971 33.971 33.252 0.720 RESID 37 (K): H 7.515 7.515 8.766 -1.251 RESID 38 (T): N 113.670 113.670 108.962 4.708 RESID 38 (T): HA 4.266 4.266 4.599 -0.333 RESID 38 (T): CA 61.281 61.281 60.327 0.954 RESID 38 (T): CB 69.124 69.124 71.307 -2.183 RESID 38 (T): H 7.989 7.989 8.154 -0.165 RESID 39 (V): N 120.752 120.752 115.357 5.395 RESID 39 (V): HA 4.244 4.244 4.544 -0.300 RESID 39 (V): CA 62.307 62.307 61.386 0.921 RESID 39 (V): CB 32.795 32.795 30.468 2.327 RESID 39 (V): H 8.276 8.276 8.506 -0.230 RESID 40 (E): N 124.272 124.272 120.022 4.250 RESID 40 (E): HA 4.559 4.559 4.506 0.053 RESID 40 (E): C 175.489 175.489 174.499 0.990 RESID 40 (E): CA 55.265 55.265 55.643 -0.378 RESID 40 (E): CB 30.554 30.554 32.237 -1.683 RESID 40 (E): H 8.634 8.634 8.247 0.387 RESID 41 (G): N 107.742 107.742 107.660 0.082 RESID 41 (G): C 172.197 172.197 173.061 -0.864 RESID 41 (G): CA 45.120 45.120 45.255 -0.135 RESID 41 (G): H 8.073 8.073 8.184 -0.111 RESID 42 (V): N 120.317 120.317 117.234 3.083 RESID 42 (V): HA 4.362 4.362 4.424 -0.062 RESID 42 (V): C 176.821 176.821 175.694 1.127 RESID 42 (V): CA 62.184 62.184 61.600 0.584 RESID 42 (V): CB 33.141 33.141 31.890 1.251 RESID 42 (V): H 8.181 8.181 8.729 -0.548 RESID 43 (W): N 131.015 131.015 130.810 0.205 RESID 43 (W): HA 5.254 5.254 5.008 0.246 RESID 43 (W): C 177.172 177.172 176.468 0.704 RESID 43 (W): CA 57.710 57.710 57.772 -0.062 RESID 43 (W): CB 29.747 29.747 30.497 -0.750 RESID 43 (W): H 9.414 9.414 8.707 0.707 RESID 44 (T): N 114.880 114.880 118.330 -3.450 RESID 44 (T): HA 4.780 4.780 4.698 0.082 RESID 44 (T): C 172.782 172.782 171.762 1.020 RESID 44 (T): CA 60.632 60.632 61.125 -0.493 RESID 44 (T): CB 72.470 72.470 71.479 0.991 RESID 44 (T): H 9.290 9.290 9.118 0.172 RESID 45 (Y): N 121.269 121.269 122.143 -0.874 RESID 45 (Y): HA 5.019 5.019 4.848 0.171 RESID 45 (Y): C 173.938 173.938 173.676 0.262 RESID 45 (Y): CA 56.660 56.660 55.976 0.684 RESID 45 (Y): CB 41.092 41.092 41.376 -0.284 RESID 45 (Y): H 8.683 8.683 8.306 0.377 RESID 46 (K): N 128.474 128.474 125.506 2.968 RESID 46 (K): HA 4.329 4.329 4.230 0.099 RESID 46 (K): C 175.460 175.460 175.167 0.293 RESID 46 (K): CA 53.937 53.937 54.500 -0.563 RESID 46 (K): CB 33.854 33.854 33.730 0.124 RESID 46 (K): H 7.335 7.335 8.305 -0.970 RESID 47 (D): N 126.611 126.611 123.852 2.759 RESID 47 (D): HA 4.007 4.007 4.229 -0.222 RESID 47 (D): C 179.557 179.557 177.650 1.907 RESID 47 (D): CA 57.247 57.247 55.421 1.826 RESID 47 (D): CB 42.242 42.242 41.140 1.102 RESID 47 (D): H 8.756 8.756 8.629 0.127 RESID 48 (E): N 118.380 118.380 120.044 -1.664 RESID 48 (E): HA 4.068 4.068 4.068 -0.000 RESID 48 (E): C 177.392 177.392 176.301 1.091 RESID 48 (E): CA 59.787 59.787 58.649 1.138 RESID 48 (E): CB 28.749 28.749 29.582 -0.833 RESID 48 (E): H 9.789 9.789 8.389 1.400 RESID 49 (I): N 105.619 105.619 109.552 -3.933 RESID 49 (I): HA 4.582 4.582 4.275 0.307 RESID 49 (I): C 175.943 175.943 174.149 1.794 RESID 49 (I): CA 60.145 60.145 59.727 0.418 RESID 49 (I): CB 38.108 38.108 38.846 -0.738 RESID 49 (I): H 6.363 6.363 7.483 -1.120 RESID 50 (K): N 124.337 124.337 119.149 5.188 RESID 50 (K): HA 4.214 4.214 3.898 0.316 RESID 50 (K): C 174.904 174.904 175.054 -0.150 RESID 50 (K): CA 55.770 55.770 57.126 -1.356 RESID 50 (K): CB 29.234 29.234 29.769 -0.535 RESID 50 (K): H 7.842 7.842 7.879 -0.037 RESID 51 (T): N 109.490 109.490 115.180 -5.690 RESID 51 (T): HA 5.672 5.672 5.198 0.474 RESID 51 (T): C 173.909 173.909 173.357 0.552 RESID 51 (T): CA 62.090 62.090 61.493 0.597 RESID 51 (T): CB 73.029 73.029 71.526 1.503 RESID 51 (T): H 7.018 7.018 7.679 -0.661 RESID 52 (F): N 130.891 130.891 127.007 3.884 RESID 52 (F): HA 5.573 5.573 5.211 0.362 RESID 52 (F): C 174.231 174.231 174.947 -0.716 RESID 52 (F): CA 57.059 57.059 57.842 -0.783 RESID 52 (F): CB 42.100 42.100 42.379 -0.279 RESID 52 (F): H 10.230 10.230 9.428 0.802 RESID 53 (T): N 118.169 118.169 119.132 -0.963 RESID 53 (T): HA 5.175 5.175 5.009 0.166 RESID 53 (T): C 172.402 172.402 172.536 -0.134 RESID 53 (T): CA 61.362 61.362 61.660 -0.298 RESID 53 (T): CB 70.678 70.678 72.210 -1.532 RESID 53 (T): H 9.127 9.127 9.304 -0.177 RESID 54 (V): N 124.916 124.916 125.000 -0.084 RESID 54 (V): HA 4.444 4.444 4.817 -0.373 RESID 54 (V): C 173.821 173.821 173.952 -0.131 RESID 54 (V): CA 59.469 59.469 59.268 0.201 RESID 54 (V): CB 32.849 32.849 35.168 -2.319 RESID 54 (V): H 8.492 8.492 8.398 0.094 RESID 55 (T): N 122.431 122.431 123.295 -0.864 RESID 55 (T): HA 4.827 4.827 5.010 -0.183 RESID 55 (T): C 173.806 173.806 174.085 -0.279 RESID 55 (T): CA 60.881 60.881 60.711 0.170 RESID 55 (T): CB 71.267 71.267 70.254 1.013 RESID 55 (T): H 8.302 8.302 8.559 -0.257 N HA C CA CB H RESID 3 (Y): 2.571 0.224 -0.787 1.757 -0.335 -0.242 RESID 4 (K): 0.445 0.302 -1.094 0.011 -0.892 0.482 RESID 5 (L): 1.040 -0.280 0.212 -0.172 -2.256 -0.206 RESID 6 (I): 2.318 -0.505 0.359 1.423 -1.013 0.389 RESID 7 (L): -1.800 0.041 -0.993 -0.836 -1.879 0.224 RESID 8 (N): 3.387 -0.435 0.609 -1.050 -2.051 0.496 RESID 9 (L): -0.849 -0.065 0.527 0.955 1.348 -0.532 RESID 10 (K): -1.663 -0.043 3.035 2.592 -0.705 1.235 RESID 11 (Q): -4.592 0.388 1.586 -1.174 1.223 -0.312 RESID 12 (A): -0.535 -0.263 -1.362 1.561 0.592 -0.969 RESID 13 (K): -2.223 -0.266 1.075 0.902 -1.052 -0.202 RESID 14 (E): 1.124 0.066 -0.524 -0.108 -0.034 0.232 RESID 15 (E): -0.827 -0.049 0.039 -0.084 1.020 -0.026 RESID 16 (A): 1.529 0.140 -0.015 -0.979 1.152 0.876 RESID 17 (I): 0.002 0.168 0.947 -0.195 -0.184 0.229 RESID 18 (K): 0.018 -0.289 -1.253 0.433 1.550 0.727 RESID 19 (E): 7.210 -0.226 0.499 -0.770 -1.468 0.047 RESID 20 (A): -0.356 0.168 1.978 -0.350 2.809 1.285 RESID 21 (V): -4.106 0.184 0.552 -1.089 0.063 0.072 RESID 22 (D): -3.836 0.077 -0.960 -0.679 0.376 -0.626 RESID 23 (A): 1.915 -1.372 0.598 1.464 -2.915 0.423 RESID 24 (G): -0.415 ----- 1.665 -0.587 ----- -0.089 RESID 25 (I): 1.569 -0.133 1.731 0.569 0.380 -0.179 RESID 26 (A): -0.295 -0.326 -1.731 0.515 -0.571 -0.720 RESID 27 (E): -0.092 -0.704 -1.310 1.011 0.760 0.660 RESID 28 (K): -3.374 -0.205 -0.130 0.713 0.305 -0.106 RESID 29 (Y): -0.366 -0.092 -0.443 0.914 -0.210 -0.421 RESID 30 (F): -0.386 0.149 0.616 -2.640 -0.777 -0.108 RESID 31 (K): 1.203 -0.394 -0.227 0.592 -0.116 0.092 RESID 32 (L): -3.341 0.003 1.678 -0.375 -0.601 -0.770 RESID 33 (I): -0.446 -0.243 1.452 1.948 -0.036 -0.739 RESID 34 (A): -1.634 -0.196 0.195 -0.580 0.250 -0.116 RESID 35 (N): -0.051 -0.252 ----- 0.071 -0.569 0.065 RESID 36 (A): -0.848 -0.044 -0.324 -0.074 -0.023 -0.042 RESID 37 (K): -1.778 0.061 -1.430 -1.882 0.720 -1.251 RESID 38 (T): 4.708 -0.333 ----- 0.954 -2.183 -0.165 RESID 39 (V): 5.395 -0.300 ----- 0.921 2.327 -0.230 RESID 40 (E): 4.250 0.053 0.990 -0.378 -1.683 0.387 RESID 41 (G): 0.082 ----- -0.864 -0.135 ----- -0.111 RESID 42 (V): 3.083 -0.062 1.127 0.584 1.251 -0.548 RESID 43 (W): 0.205 0.246 0.704 -0.062 -0.750 0.707 RESID 44 (T): -3.450 0.082 1.020 -0.493 0.991 0.172 RESID 45 (Y): -0.874 0.171 0.262 0.684 -0.284 0.377 RESID 46 (K): 2.968 0.099 0.293 -0.563 0.124 -0.970 RESID 47 (D): 2.759 -0.222 1.907 1.826 1.102 0.127 RESID 48 (E): -1.664 -0.000 1.091 1.138 -0.833 1.400 RESID 49 (I): -3.933 0.307 1.794 0.418 -0.738 -1.120 RESID 50 (K): 5.188 0.316 -0.150 -1.356 -0.535 -0.037 RESID 51 (T): -5.690 0.474 0.552 0.597 1.503 -0.661 RESID 52 (F): 3.884 0.362 -0.716 -0.783 -0.279 0.802 RESID 53 (T): -0.963 0.166 -0.134 -0.298 -1.532 -0.177 RESID 54 (V): -0.084 -0.373 -0.131 0.201 -2.319 0.094 RESID 55 (T): -0.864 -0.183 -0.279 0.170 1.013 -0.257 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 54 Average Difference: -0.134 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 52 Average Difference: 0.078 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 51 Average Difference: -0.255 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 54 Average Difference: -0.149 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 52 Average Difference: 0.168 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 54 Average Difference: -0.001 +/- 0.582 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 115.908 8.783 RESID 2 (T): HA 4.339 4.339 4.732 -0.393 RESID 2 (T): C 172.767 172.767 174.314 -1.547 RESID 2 (T): CA 63.395 63.395 61.486 1.909 RESID 2 (T): CB 68.565 68.565 69.823 -1.258 RESID 2 (T): H 8.893 8.893 8.318 0.575 RESID 3 (Y): N 127.529 127.529 126.066 1.463 RESID 3 (Y): HA 5.309 5.309 5.166 0.143 RESID 3 (Y): C 174.699 174.699 175.515 -0.816 RESID 3 (Y): CA 57.699 57.699 55.820 1.879 RESID 3 (Y): CB 42.208 42.208 42.389 -0.181 RESID 3 (Y): H 8.919 8.919 8.792 0.127 RESID 4 (K): N 121.034 121.034 120.487 0.547 RESID 4 (K): HA 5.407 5.407 5.151 0.256 RESID 4 (K): C 173.089 173.089 174.231 -1.142 RESID 4 (K): CA 54.996 54.996 55.009 -0.013 RESID 4 (K): CB 35.870 35.870 36.778 -0.908 RESID 4 (K): H 8.945 8.945 8.463 0.482 RESID 5 (L): N 126.040 126.040 124.886 1.154 RESID 5 (L): HA 5.033 5.033 5.309 -0.276 RESID 5 (L): C 174.919 174.919 174.646 0.273 RESID 5 (L): CA 52.306 52.306 52.474 -0.168 RESID 5 (L): CB 43.698 43.698 46.036 -2.338 RESID 5 (L): H 8.844 8.844 9.055 -0.211 RESID 6 (I): N 126.267 126.267 123.902 2.365 RESID 6 (I): HA 4.351 4.351 4.967 -0.616 RESID 6 (I): C 174.538 174.538 174.235 0.303 RESID 6 (I): CA 60.114 60.114 58.597 1.517 RESID 6 (I): CB 38.760 38.760 39.842 -1.082 RESID 6 (I): H 9.002 9.002 8.571 0.431 RESID 7 (L): N 126.130 126.130 127.965 -1.835 RESID 7 (L): HA 4.427 4.427 4.437 -0.010 RESID 7 (L): C 174.348 174.348 175.550 -1.202 RESID 7 (L): CA 53.515 53.515 54.121 -0.606 RESID 7 (L): CB 41.286 41.286 42.660 -1.374 RESID 7 (L): H 8.803 8.803 8.369 0.434 RESID 8 (N): N 125.459 125.459 120.687 4.772 RESID 8 (N): HA 5.036 5.036 5.065 -0.029 RESID 8 (N): C 174.523 174.523 174.848 -0.325 RESID 8 (N): CA 51.478 51.478 53.009 -1.531 RESID 8 (N): CB 37.826 37.826 40.944 -3.119 RESID 8 (N): H 8.927 8.927 8.363 0.564 RESID 9 (L): N 121.439 121.439 120.661 0.778 RESID 9 (L): HA 4.627 4.627 4.760 -0.133 RESID 9 (L): C 177.304 177.304 176.138 1.166 RESID 9 (L): CA 53.238 53.238 55.418 -2.180 RESID 9 (L): CB 41.412 41.412 43.183 -1.771 RESID 9 (L): H 7.561 7.561 8.770 -1.209 RESID 10 (K): N 120.764 120.764 118.321 2.443 RESID 10 (K): HA 3.895 3.895 4.417 -0.522 RESID 10 (K): C 179.513 179.513 176.611 2.902 RESID 10 (K): CA 59.572 59.572 56.896 2.676 RESID 10 (K): CB 31.798 31.798 33.393 -1.595 RESID 10 (K): H 9.118 9.118 7.974 1.144 RESID 11 (Q): N 113.281 113.281 118.499 -5.218 RESID 11 (Q): HA 4.319 4.319 4.593 -0.274 RESID 11 (Q): C 175.431 175.431 174.481 0.950 RESID 11 (Q): CA 55.830 55.830 55.996 -0.166 RESID 11 (Q): CB 29.193 29.193 30.180 -0.987 RESID 11 (Q): H 8.502 8.502 8.232 0.270 RESID 12 (A): N 119.764 119.764 126.360 -6.596 RESID 12 (A): HA 4.346 4.346 4.262 0.084 RESID 12 (A): C 174.319 174.319 176.417 -2.098 RESID 12 (A): CA 52.243 52.243 52.581 -0.338 RESID 12 (A): CB 21.442 21.442 19.160 2.282 RESID 12 (A): H 7.012 7.012 7.978 -0.966 RESID 13 (K): N 120.817 120.817 122.349 -1.532 RESID 13 (K): HA 5.265 5.265 5.144 0.121 RESID 13 (K): C 176.367 176.367 175.574 0.793 RESID 13 (K): CA 55.065 55.065 54.672 0.393 RESID 13 (K): CB 33.613 33.613 33.772 -0.159 RESID 13 (K): H 8.243 8.243 8.101 0.142 RESID 14 (E): N 123.440 123.440 123.952 -0.512 RESID 14 (E): HA 4.749 4.749 4.542 0.207 RESID 14 (E): C 174.011 174.011 175.520 -1.509 RESID 14 (E): CA 54.677 54.677 54.820 -0.143 RESID 14 (E): CB 34.283 34.283 32.378 1.905 RESID 14 (E): H 8.546 8.546 8.258 0.288 RESID 15 (E): N 119.930 119.930 119.984 -0.054 RESID 15 (E): HA 5.497 5.497 5.428 0.069 RESID 15 (E): C 175.460 175.460 175.306 0.154 RESID 15 (E): CA 54.509 54.509 54.213 0.296 RESID 15 (E): CB 34.081 34.081 33.605 0.476 RESID 15 (E): H 8.597 8.597 8.515 0.082 RESID 16 (A): N 124.293 124.293 122.761 1.532 RESID 16 (A): HA 4.861 4.861 4.790 0.071 RESID 16 (A): C 174.919 174.919 174.622 0.297 RESID 16 (A): CA 51.036 51.036 52.091 -1.055 RESID 16 (A): CB 22.555 22.555 21.909 0.646 RESID 16 (A): H 8.985 8.985 8.244 0.741 RESID 17 (I): N 116.494 116.494 116.520 -0.026 RESID 17 (I): HA 5.548 5.548 5.399 0.149 RESID 17 (I): C 175.694 175.694 174.777 0.917 RESID 17 (I): CA 59.573 59.573 59.678 -0.105 RESID 17 (I): CB 42.149 42.149 42.345 -0.196 RESID 17 (I): H 8.591 8.591 8.371 0.220 RESID 18 (K): N 123.297 123.297 123.270 0.027 RESID 18 (K): HA 4.385 4.385 4.600 -0.215 RESID 18 (K): C 173.792 173.792 175.277 -1.485 RESID 18 (K): CA 54.872 54.872 54.608 0.264 RESID 18 (K): CB 37.071 37.071 34.837 2.233 RESID 18 (K): H 9.090 9.090 8.347 0.743 RESID 19 (E): N 129.931 129.931 124.669 5.262 RESID 19 (E): HA 5.048 5.048 4.969 0.079 RESID 19 (E): C 175.972 175.972 175.500 0.472 RESID 19 (E): CA 54.989 54.989 56.166 -1.177 RESID 19 (E): CB 29.279 29.279 30.203 -0.924 RESID 19 (E): H 8.763 8.763 8.777 -0.014 RESID 20 (A): N 127.472 127.472 128.459 -0.987 RESID 20 (A): HA 4.797 4.797 4.666 0.131 RESID 20 (A): C 177.714 177.714 175.589 2.125 RESID 20 (A): CA 50.658 50.658 51.625 -0.967 RESID 20 (A): CB 23.421 23.421 20.808 2.613 RESID 20 (A): H 9.331 9.331 8.135 1.196 RESID 21 (V): N 115.345 115.345 118.310 -2.965 RESID 21 (V): HA 4.157 4.157 4.108 0.049 RESID 21 (V): C 176.075 176.075 175.791 0.284 RESID 21 (V): CA 63.479 63.479 64.101 -0.622 RESID 21 (V): CB 31.962 31.962 32.385 -0.423 RESID 21 (V): H 8.511 8.511 8.315 0.196 RESID 22 (D): N 114.505 114.505 118.588 -4.083 RESID 22 (D): HA 4.838 4.838 4.799 0.039 RESID 22 (D): C 174.889 174.889 176.380 -1.491 RESID 22 (D): CA 52.694 52.694 53.380 -0.686 RESID 22 (D): CB 42.898 42.898 41.932 0.966 RESID 22 (D): H 7.085 7.085 7.811 -0.726 RESID 23 (A): N 121.563 121.563 120.370 1.193 RESID 23 (A): HA 3.046 3.046 4.479 -1.433 RESID 23 (A): C 179.499 179.499 178.724 0.775 RESID 23 (A): CA 54.523 54.523 53.619 0.904 RESID 23 (A): CB 17.516 17.516 19.971 -2.455 RESID 23 (A): H 8.509 8.509 8.178 0.331 RESID 24 (G): N 108.327 108.327 108.515 -0.188 RESID 24 (G): C 177.289 177.289 175.782 1.507 RESID 24 (G): CA 46.771 46.771 47.360 -0.589 RESID 24 (G): H 8.475 8.475 8.807 -0.332 RESID 25 (I): N 123.383 123.383 121.768 1.615 RESID 25 (I): HA 3.593 3.593 3.737 -0.144 RESID 25 (I): C 179.565 179.565 177.795 1.770 RESID 25 (I): CA 63.226 63.226 62.634 0.592 RESID 25 (I): CB 37.214 37.214 36.831 0.383 RESID 25 (I): H 7.679 7.679 7.813 -0.134 RESID 26 (A): N 121.602 121.602 121.859 -0.257 RESID 26 (A): HA 3.211 3.211 3.534 -0.323 RESID 26 (A): C 176.923 176.923 178.682 -1.759 RESID 26 (A): CA 55.334 55.334 54.799 0.535 RESID 26 (A): CB 17.151 17.151 17.672 -0.521 RESID 26 (A): H 6.773 6.773 7.489 -0.716 RESID 27 (E): N 117.669 117.669 117.562 0.107 RESID 27 (E): HA 2.800 2.800 3.552 -0.752 RESID 27 (E): C 177.392 177.392 178.648 -1.256 RESID 27 (E): CA 60.080 60.080 58.997 1.083 RESID 27 (E): CB 29.227 29.227 28.465 0.762 RESID 27 (E): H 8.453 8.453 7.824 0.629 RESID 28 (K): N 116.180 116.180 119.242 -3.062 RESID 28 (K): HA 3.635 3.635 3.843 -0.208 RESID 28 (K): C 179.089 179.089 178.735 0.354 RESID 28 (K): CA 59.669 59.669 58.827 0.842 RESID 28 (K): CB 32.317 32.317 31.999 0.318 RESID 28 (K): H 7.206 7.206 7.273 -0.067 RESID 29 (Y): N 119.446 119.446 118.682 0.764 RESID 29 (Y): HA 4.151 4.151 4.311 -0.160 RESID 29 (Y): C 177.699 177.699 177.779 -0.080 RESID 29 (Y): CA 60.943 60.943 59.811 1.132 RESID 29 (Y): CB 37.999 37.999 38.641 -0.641 RESID 29 (Y): H 6.970 6.970 7.303 -0.333 RESID 30 (F): N 118.833 118.833 119.521 -0.688 RESID 30 (F): HA 4.484 4.484 4.311 0.173 RESID 30 (F): C 178.665 178.665 178.145 0.520 RESID 30 (F): CA 57.095 57.095 60.107 -3.012 RESID 30 (F): CB 37.691 37.691 38.413 -0.722 RESID 30 (F): H 8.697 8.697 8.935 -0.238 RESID 31 (K): N 121.569 121.569 120.358 1.211 RESID 31 (K): HA 4.023 4.023 4.442 -0.419 RESID 31 (K): C 178.943 178.943 179.184 -0.241 RESID 31 (K): CA 59.745 59.745 59.205 0.540 RESID 31 (K): CB 31.669 31.669 31.968 -0.299 RESID 31 (K): H 8.823 8.823 8.661 0.162 RESID 32 (L): N 118.752 118.752 122.400 -3.648 RESID 32 (L): HA 4.059 4.059 4.174 -0.115 RESID 32 (L): C 180.904 180.904 179.037 1.867 RESID 32 (L): CA 57.861 57.861 57.645 0.216 RESID 32 (L): CB 41.272 41.272 41.316 -0.044 RESID 32 (L): H 7.066 7.066 7.415 -0.349 RESID 33 (I): N 118.948 118.948 120.061 -1.113 RESID 33 (I): HA 3.746 3.746 4.068 -0.322 RESID 33 (I): C 178.767 178.767 177.266 1.501 RESID 33 (I): CA 63.749 63.749 61.452 2.297 RESID 33 (I): CB 37.561 37.561 37.638 -0.077 RESID 33 (I): H 7.246 7.246 8.688 -1.442 RESID 34 (A): N 121.262 121.262 123.371 -2.109 RESID 34 (A): HA 3.853 3.853 4.115 -0.262 RESID 34 (A): C 179.674 179.674 179.596 0.078 RESID 34 (A): CA 55.064 55.064 55.347 -0.284 RESID 34 (A): CB 18.662 18.662 18.444 0.218 RESID 34 (A): H 8.489 8.489 8.732 -0.243 RESID 35 (N): N 116.229 116.229 116.068 0.161 RESID 35 (N): HA 4.564 4.564 4.745 -0.181 RESID 35 (N): CA 55.298 55.298 55.570 -0.272 RESID 35 (N): CB 38.224 38.224 38.926 -0.702 RESID 35 (N): H 8.400 8.400 8.074 0.326 RESID 36 (A): N 120.518 120.518 122.571 -2.053 RESID 36 (A): HA 4.215 4.215 4.300 -0.085 RESID 36 (A): C 178.811 178.811 179.131 -0.320 RESID 36 (A): CA 53.755 53.755 54.289 -0.534 RESID 36 (A): CB 19.006 19.006 19.128 -0.122 RESID 36 (A): H 7.513 7.513 7.588 -0.075 RESID 37 (K): N 116.281 116.281 117.571 -1.290 RESID 37 (K): HA 4.329 4.329 4.395 -0.066 RESID 37 (K): C 175.870 175.870 177.660 -1.790 RESID 37 (K): CA 56.065 56.065 57.233 -1.168 RESID 37 (K): CB 33.971 33.971 33.568 0.404 RESID 37 (K): H 7.515 7.515 8.593 -1.078 RESID 38 (T): N 113.670 113.670 113.202 0.468 RESID 38 (T): HA 4.266 4.266 4.645 -0.379 RESID 38 (T): CA 61.281 61.281 60.711 0.570 RESID 38 (T): CB 69.124 69.124 71.054 -1.930 RESID 38 (T): H 7.989 7.989 7.730 0.259 RESID 39 (V): N 120.752 120.752 114.311 6.441 RESID 39 (V): HA 4.244 4.244 4.396 -0.152 RESID 39 (V): CA 62.307 62.307 62.789 -0.482 RESID 39 (V): CB 32.795 32.795 32.710 0.085 RESID 39 (V): H 8.276 8.276 8.164 0.112 RESID 40 (E): N 124.272 124.272 118.864 5.408 RESID 40 (E): HA 4.559 4.559 4.644 -0.085 RESID 40 (E): C 175.489 175.489 174.711 0.778 RESID 40 (E): CA 55.265 55.265 56.199 -0.934 RESID 40 (E): CB 30.554 30.554 32.577 -2.023 RESID 40 (E): H 8.634 8.634 8.202 0.432 RESID 41 (G): N 107.742 107.742 106.265 1.477 RESID 41 (G): C 172.197 172.197 173.362 -1.165 RESID 41 (G): CA 45.120 45.120 44.666 0.454 RESID 41 (G): H 8.073 8.073 8.198 -0.125 RESID 42 (V): N 120.317 120.317 117.807 2.510 RESID 42 (V): HA 4.362 4.362 4.341 0.021 RESID 42 (V): C 176.821 176.821 175.653 1.168 RESID 42 (V): CA 62.184 62.184 61.975 0.209 RESID 42 (V): CB 33.141 33.141 31.546 1.595 RESID 42 (V): H 8.181 8.181 8.620 -0.439 RESID 43 (W): N 131.015 131.015 131.675 -0.660 RESID 43 (W): HA 5.254 5.254 5.003 0.251 RESID 43 (W): C 177.172 177.172 176.496 0.676 RESID 43 (W): CA 57.710 57.710 57.995 -0.285 RESID 43 (W): CB 29.747 29.747 30.736 -0.989 RESID 43 (W): H 9.414 9.414 8.499 0.915 RESID 44 (T): N 114.880 114.880 116.886 -2.006 RESID 44 (T): HA 4.780 4.780 4.692 0.088 RESID 44 (T): C 172.782 172.782 171.684 1.098 RESID 44 (T): CA 60.632 60.632 60.821 -0.189 RESID 44 (T): CB 72.470 72.470 72.124 0.347 RESID 44 (T): H 9.290 9.290 9.245 0.045 RESID 45 (Y): N 121.269 121.269 122.714 -1.445 RESID 45 (Y): HA 5.019 5.019 4.781 0.238 RESID 45 (Y): C 173.938 173.938 173.705 0.233 RESID 45 (Y): CA 56.660 56.660 56.166 0.494 RESID 45 (Y): CB 41.092 41.092 41.347 -0.255 RESID 45 (Y): H 8.683 8.683 8.387 0.296 RESID 46 (K): N 128.474 128.474 124.980 3.494 RESID 46 (K): HA 4.329 4.329 4.257 0.072 RESID 46 (K): C 175.460 175.460 175.052 0.408 RESID 46 (K): CA 53.937 53.937 54.229 -0.292 RESID 46 (K): CB 33.854 33.854 34.200 -0.346 RESID 46 (K): H 7.335 7.335 8.181 -0.846 RESID 47 (D): N 126.611 126.611 124.107 2.504 RESID 47 (D): HA 4.007 4.007 4.248 -0.241 RESID 47 (D): C 179.557 179.557 177.837 1.720 RESID 47 (D): CA 57.247 57.247 55.981 1.266 RESID 47 (D): CB 42.242 42.242 40.921 1.321 RESID 47 (D): H 8.756 8.756 8.691 0.065 RESID 48 (E): N 118.380 118.380 119.678 -1.298 RESID 48 (E): HA 4.068 4.068 4.071 -0.003 RESID 48 (E): C 177.392 177.392 176.482 0.910 RESID 48 (E): CA 59.787 59.787 58.820 0.967 RESID 48 (E): CB 28.749 28.749 29.585 -0.836 RESID 48 (E): H 9.789 9.789 8.553 1.236 RESID 49 (I): N 105.619 105.619 108.874 -3.255 RESID 49 (I): HA 4.582 4.582 4.251 0.331 RESID 49 (I): C 175.943 175.943 174.026 1.917 RESID 49 (I): CA 60.145 60.145 59.562 0.583 RESID 49 (I): CB 38.108 38.108 37.989 0.119 RESID 49 (I): H 6.363 6.363 7.429 -1.066 RESID 50 (K): N 124.337 124.337 119.543 4.794 RESID 50 (K): HA 4.214 4.214 3.853 0.361 RESID 50 (K): C 174.904 174.904 175.115 -0.211 RESID 50 (K): CA 55.770 55.770 57.207 -1.437 RESID 50 (K): CB 29.234 29.234 29.257 -0.023 RESID 50 (K): H 7.842 7.842 7.254 0.588 RESID 51 (T): N 109.490 109.490 115.002 -5.512 RESID 51 (T): HA 5.672 5.672 5.211 0.461 RESID 51 (T): C 173.909 173.909 173.180 0.729 RESID 51 (T): CA 62.090 62.090 61.567 0.523 RESID 51 (T): CB 73.029 73.029 72.035 0.994 RESID 51 (T): H 7.018 7.018 7.851 -0.833 RESID 52 (F): N 130.891 130.891 127.272 3.619 RESID 52 (F): HA 5.573 5.573 5.309 0.264 RESID 52 (F): C 174.231 174.231 174.706 -0.475 RESID 52 (F): CA 57.059 57.059 57.781 -0.722 RESID 52 (F): CB 42.100 42.100 42.187 -0.087 RESID 52 (F): H 10.230 10.230 9.397 0.833 RESID 53 (T): N 118.169 118.169 119.201 -1.032 RESID 53 (T): HA 5.175 5.175 5.083 0.092 RESID 53 (T): C 172.402 172.402 172.629 -0.227 RESID 53 (T): CA 61.362 61.362 61.313 0.049 RESID 53 (T): CB 70.678 70.678 71.931 -1.253 RESID 53 (T): H 9.127 9.127 9.302 -0.175 RESID 54 (V): N 124.916 124.916 125.082 -0.166 RESID 54 (V): HA 4.444 4.444 4.894 -0.450 RESID 54 (V): C 173.821 173.821 174.260 -0.439 RESID 54 (V): CA 59.469 59.469 59.029 0.440 RESID 54 (V): CB 32.849 32.849 35.067 -2.218 RESID 54 (V): H 8.492 8.492 8.487 0.005 RESID 55 (T): N 122.431 122.431 121.147 1.284 RESID 55 (T): HA 4.827 4.827 5.193 -0.366 RESID 55 (T): C 173.806 173.806 173.139 0.667 RESID 55 (T): CA 60.881 60.881 60.275 0.606 RESID 55 (T): CB 71.267 71.267 71.769 -0.502 RESID 55 (T): H 8.302 8.302 8.249 0.053 N HA C CA CB H RESID 3 (Y): 1.463 0.143 -0.816 1.879 -0.181 0.127 RESID 4 (K): 0.547 0.256 -1.142 -0.013 -0.908 0.482 RESID 5 (L): 1.154 -0.276 0.273 -0.168 -2.338 -0.211 RESID 6 (I): 2.365 -0.616 0.303 1.517 -1.082 0.431 RESID 7 (L): -1.835 -0.010 -1.202 -0.606 -1.374 0.434 RESID 8 (N): 4.772 -0.029 -0.325 -1.531 -3.119 0.564 RESID 9 (L): 0.778 -0.133 1.166 -2.180 -1.771 -1.209 RESID 10 (K): 2.443 -0.522 2.902 2.676 -1.595 1.144 RESID 11 (Q): -5.218 -0.274 0.950 -0.166 -0.987 0.270 RESID 12 (A): -6.596 0.084 -2.098 -0.338 2.282 -0.966 RESID 13 (K): -1.532 0.121 0.793 0.393 -0.159 0.142 RESID 14 (E): -0.512 0.207 -1.509 -0.143 1.905 0.288 RESID 15 (E): -0.054 0.069 0.154 0.296 0.476 0.082 RESID 16 (A): 1.532 0.071 0.297 -1.055 0.646 0.741 RESID 17 (I): -0.026 0.149 0.917 -0.105 -0.196 0.220 RESID 18 (K): 0.027 -0.215 -1.485 0.264 2.233 0.743 RESID 19 (E): 5.262 0.079 0.472 -1.177 -0.924 -0.014 RESID 20 (A): -0.987 0.131 2.125 -0.967 2.613 1.196 RESID 21 (V): -2.965 0.049 0.284 -0.622 -0.423 0.196 RESID 22 (D): -4.083 0.039 -1.491 -0.686 0.966 -0.726 RESID 23 (A): 1.193 -1.433 0.775 0.904 -2.455 0.331 RESID 24 (G): -0.188 ----- 1.507 -0.589 ----- -0.332 RESID 25 (I): 1.615 -0.144 1.770 0.592 0.383 -0.134 RESID 26 (A): -0.257 -0.323 -1.759 0.535 -0.521 -0.716 RESID 27 (E): 0.107 -0.752 -1.256 1.083 0.762 0.629 RESID 28 (K): -3.062 -0.208 0.354 0.842 0.318 -0.067 RESID 29 (Y): 0.764 -0.160 -0.080 1.132 -0.641 -0.333 RESID 30 (F): -0.688 0.173 0.520 -3.012 -0.722 -0.238 RESID 31 (K): 1.211 -0.419 -0.241 0.540 -0.299 0.162 RESID 32 (L): -3.648 -0.115 1.867 0.216 -0.044 -0.349 RESID 33 (I): -1.113 -0.322 1.501 2.297 -0.077 -1.442 RESID 34 (A): -2.109 -0.262 0.078 -0.284 0.218 -0.243 RESID 35 (N): 0.161 -0.181 ----- -0.272 -0.702 0.326 RESID 36 (A): -2.053 -0.085 -0.320 -0.534 -0.122 -0.075 RESID 37 (K): -1.290 -0.066 -1.790 -1.168 0.404 -1.078 RESID 38 (T): 0.468 -0.379 ----- 0.570 -1.930 0.259 RESID 39 (V): 6.441 -0.152 ----- -0.482 0.085 0.112 RESID 40 (E): 5.408 -0.085 0.778 -0.934 -2.023 0.432 RESID 41 (G): 1.477 ----- -1.165 0.454 ----- -0.125 RESID 42 (V): 2.510 0.021 1.168 0.209 1.595 -0.439 RESID 43 (W): -0.660 0.251 0.676 -0.285 -0.989 0.915 RESID 44 (T): -2.006 0.088 1.098 -0.189 0.347 0.045 RESID 45 (Y): -1.445 0.238 0.233 0.494 -0.255 0.296 RESID 46 (K): 3.494 0.072 0.408 -0.292 -0.346 -0.846 RESID 47 (D): 2.504 -0.241 1.720 1.266 1.321 0.065 RESID 48 (E): -1.298 -0.003 0.910 0.967 -0.836 1.236 RESID 49 (I): -3.255 0.331 1.917 0.583 0.119 -1.066 RESID 50 (K): 4.794 0.361 -0.211 -1.437 -0.023 0.588 RESID 51 (T): -5.512 0.461 0.729 0.523 0.994 -0.833 RESID 52 (F): 3.619 0.264 -0.475 -0.722 -0.087 0.833 RESID 53 (T): -1.032 0.092 -0.227 0.049 -1.253 -0.175 RESID 54 (V): -0.166 -0.450 -0.439 0.440 -2.218 0.005 RESID 55 (T): 1.284 -0.366 0.667 0.606 -0.502 0.053 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 54 Average Difference: -0.233 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 52 Average Difference: 0.094 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 51 Average Difference: -0.191 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 54 Average Difference: -0.061 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 52 Average Difference: 0.283 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 54 Average Difference: -0.043 +/- 0.609 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 116.758 7.933 RESID 2 (T): HA 4.339 4.339 4.636 -0.297 RESID 2 (T): C 172.767 172.767 173.977 -1.210 RESID 2 (T): CA 63.395 63.395 62.825 0.570 RESID 2 (T): CB 68.565 68.565 69.347 -0.782 RESID 2 (T): H 8.893 8.893 8.376 0.517 RESID 3 (Y): N 127.529 127.529 126.264 1.265 RESID 3 (Y): HA 5.309 5.309 5.123 0.186 RESID 3 (Y): C 174.699 174.699 176.167 -1.468 RESID 3 (Y): CA 57.699 57.699 56.950 0.749 RESID 3 (Y): CB 42.208 42.208 40.503 1.705 RESID 3 (Y): H 8.919 8.919 8.140 0.779 RESID 4 (K): N 121.034 121.034 120.208 0.826 RESID 4 (K): HA 5.407 5.407 5.061 0.346 RESID 4 (K): C 173.089 173.089 174.402 -1.313 RESID 4 (K): CA 54.996 54.996 55.243 -0.247 RESID 4 (K): CB 35.870 35.870 36.479 -0.609 RESID 4 (K): H 8.945 8.945 8.407 0.538 RESID 5 (L): N 126.040 126.040 124.776 1.264 RESID 5 (L): HA 5.033 5.033 5.375 -0.342 RESID 5 (L): C 174.919 174.919 174.701 0.218 RESID 5 (L): CA 52.306 52.306 52.447 -0.141 RESID 5 (L): CB 43.698 43.698 46.177 -2.479 RESID 5 (L): H 8.844 8.844 9.045 -0.201 RESID 6 (I): N 126.267 126.267 123.929 2.338 RESID 6 (I): HA 4.351 4.351 4.883 -0.532 RESID 6 (I): C 174.538 174.538 174.155 0.383 RESID 6 (I): CA 60.114 60.114 58.745 1.369 RESID 6 (I): CB 38.760 38.760 39.782 -1.022 RESID 6 (I): H 9.002 9.002 8.548 0.454 RESID 7 (L): N 126.130 126.130 127.958 -1.828 RESID 7 (L): HA 4.427 4.427 4.415 0.012 RESID 7 (L): C 174.348 174.348 175.339 -0.991 RESID 7 (L): CA 53.515 53.515 54.188 -0.673 RESID 7 (L): CB 41.286 41.286 42.881 -1.595 RESID 7 (L): H 8.803 8.803 8.697 0.106 RESID 8 (N): N 125.459 125.459 121.419 4.040 RESID 8 (N): HA 5.036 5.036 5.042 -0.006 RESID 8 (N): C 174.523 174.523 174.017 0.506 RESID 8 (N): CA 51.478 51.478 53.083 -1.605 RESID 8 (N): CB 37.826 37.826 40.569 -2.743 RESID 8 (N): H 8.927 8.927 8.617 0.310 RESID 9 (L): N 121.439 121.439 122.375 -0.936 RESID 9 (L): HA 4.627 4.627 4.586 0.041 RESID 9 (L): C 177.304 177.304 177.434 -0.130 RESID 9 (L): CA 53.238 53.238 52.450 0.788 RESID 9 (L): CB 41.412 41.412 40.602 0.810 RESID 9 (L): H 7.561 7.561 7.760 -0.199 RESID 10 (K): N 120.764 120.764 118.484 2.280 RESID 10 (K): HA 3.895 3.895 3.909 -0.014 RESID 10 (K): C 179.513 179.513 176.005 3.508 RESID 10 (K): CA 59.572 59.572 57.366 2.206 RESID 10 (K): CB 31.798 31.798 32.144 -0.346 RESID 10 (K): H 9.118 9.118 7.908 1.210 RESID 11 (Q): N 113.281 113.281 116.985 -3.704 RESID 11 (Q): HA 4.319 4.319 4.410 -0.091 RESID 11 (Q): C 175.431 175.431 174.253 1.178 RESID 11 (Q): CA 55.830 55.830 56.232 -0.402 RESID 11 (Q): CB 29.193 29.193 30.314 -1.121 RESID 11 (Q): H 8.502 8.502 8.116 0.386 RESID 12 (A): N 119.764 119.764 123.020 -3.256 RESID 12 (A): HA 4.346 4.346 4.703 -0.357 RESID 12 (A): C 174.319 174.319 175.457 -1.138 RESID 12 (A): CA 52.243 52.243 51.441 0.802 RESID 12 (A): CB 21.442 21.442 21.116 0.326 RESID 12 (A): H 7.012 7.012 7.858 -0.846 RESID 13 (K): N 120.817 120.817 121.531 -0.714 RESID 13 (K): HA 5.265 5.265 5.288 -0.023 RESID 13 (K): C 176.367 176.367 175.718 0.649 RESID 13 (K): CA 55.065 55.065 55.443 -0.378 RESID 13 (K): CB 33.613 33.613 33.806 -0.193 RESID 13 (K): H 8.243 8.243 8.409 -0.166 RESID 14 (E): N 123.440 123.440 121.213 2.227 RESID 14 (E): HA 4.749 4.749 4.597 0.152 RESID 14 (E): C 174.011 174.011 174.956 -0.945 RESID 14 (E): CA 54.677 54.677 54.854 -0.177 RESID 14 (E): CB 34.283 34.283 34.365 -0.082 RESID 14 (E): H 8.546 8.546 8.426 0.120 RESID 15 (E): N 119.930 119.930 120.346 -0.416 RESID 15 (E): HA 5.497 5.497 5.456 0.041 RESID 15 (E): C 175.460 175.460 175.406 0.054 RESID 15 (E): CA 54.509 54.509 54.317 0.192 RESID 15 (E): CB 34.081 34.081 32.672 1.409 RESID 15 (E): H 8.597 8.597 8.566 0.031 RESID 16 (A): N 124.293 124.293 122.655 1.638 RESID 16 (A): HA 4.861 4.861 4.784 0.077 RESID 16 (A): C 174.919 174.919 174.573 0.346 RESID 16 (A): CA 51.036 51.036 52.124 -1.088 RESID 16 (A): CB 22.555 22.555 21.874 0.681 RESID 16 (A): H 8.985 8.985 8.214 0.771 RESID 17 (I): N 116.494 116.494 116.278 0.216 RESID 17 (I): HA 5.548 5.548 5.333 0.215 RESID 17 (I): C 175.694 175.694 174.971 0.723 RESID 17 (I): CA 59.573 59.573 59.824 -0.251 RESID 17 (I): CB 42.149 42.149 42.330 -0.181 RESID 17 (I): H 8.591 8.591 8.387 0.204 RESID 18 (K): N 123.297 123.297 123.474 -0.177 RESID 18 (K): HA 4.385 4.385 4.511 -0.126 RESID 18 (K): C 173.792 173.792 175.035 -1.243 RESID 18 (K): CA 54.872 54.872 54.919 -0.047 RESID 18 (K): CB 37.071 37.071 33.410 3.661 RESID 18 (K): H 9.090 9.090 8.377 0.713 RESID 19 (E): N 129.931 129.931 125.764 4.167 RESID 19 (E): HA 5.048 5.048 4.674 0.374 RESID 19 (E): C 175.972 175.972 175.749 0.223 RESID 19 (E): CA 54.989 54.989 56.363 -1.374 RESID 19 (E): CB 29.279 29.279 29.838 -0.559 RESID 19 (E): H 8.763 8.763 8.703 0.060 RESID 20 (A): N 127.472 127.472 128.999 -1.527 RESID 20 (A): HA 4.797 4.797 4.606 0.191 RESID 20 (A): C 177.714 177.714 175.924 1.790 RESID 20 (A): CA 50.658 50.658 51.607 -0.949 RESID 20 (A): CB 23.421 23.421 20.541 2.880 RESID 20 (A): H 9.331 9.331 8.006 1.325 RESID 21 (V): N 115.345 115.345 118.369 -3.024 RESID 21 (V): HA 4.157 4.157 4.254 -0.097 RESID 21 (V): C 176.075 176.075 175.774 0.301 RESID 21 (V): CA 63.479 63.479 63.644 -0.165 RESID 21 (V): CB 31.962 31.962 32.418 -0.456 RESID 21 (V): H 8.511 8.511 8.322 0.189 RESID 22 (D): N 114.505 114.505 118.523 -4.018 RESID 22 (D): HA 4.838 4.838 4.798 0.040 RESID 22 (D): C 174.889 174.889 176.143 -1.254 RESID 22 (D): CA 52.694 52.694 53.137 -0.443 RESID 22 (D): CB 42.898 42.898 42.415 0.483 RESID 22 (D): H 7.085 7.085 7.837 -0.752 RESID 23 (A): N 121.563 121.563 120.476 1.087 RESID 23 (A): HA 3.046 3.046 4.418 -1.372 RESID 23 (A): C 179.499 179.499 178.731 0.768 RESID 23 (A): CA 54.523 54.523 53.321 1.202 RESID 23 (A): CB 17.516 17.516 20.179 -2.663 RESID 23 (A): H 8.509 8.509 8.143 0.366 RESID 24 (G): N 108.327 108.327 108.603 -0.276 RESID 24 (G): C 177.289 177.289 175.739 1.550 RESID 24 (G): CA 46.771 46.771 47.361 -0.591 RESID 24 (G): H 8.475 8.475 8.788 -0.313 RESID 25 (I): N 123.383 123.383 121.805 1.578 RESID 25 (I): HA 3.593 3.593 3.735 -0.142 RESID 25 (I): C 179.565 179.565 177.770 1.795 RESID 25 (I): CA 63.226 63.226 62.531 0.695 RESID 25 (I): CB 37.214 37.214 36.809 0.405 RESID 25 (I): H 7.679 7.679 7.818 -0.139 RESID 26 (A): N 121.602 121.602 121.977 -0.375 RESID 26 (A): HA 3.211 3.211 3.541 -0.330 RESID 26 (A): C 176.923 176.923 178.610 -1.687 RESID 26 (A): CA 55.334 55.334 54.828 0.506 RESID 26 (A): CB 17.151 17.151 17.695 -0.544 RESID 26 (A): H 6.773 6.773 7.530 -0.757 RESID 27 (E): N 117.669 117.669 117.717 -0.048 RESID 27 (E): HA 2.800 2.800 3.470 -0.670 RESID 27 (E): C 177.392 177.392 178.638 -1.246 RESID 27 (E): CA 60.080 60.080 59.002 1.078 RESID 27 (E): CB 29.227 29.227 28.439 0.788 RESID 27 (E): H 8.453 8.453 7.812 0.641 RESID 28 (K): N 116.180 116.180 119.612 -3.432 RESID 28 (K): HA 3.635 3.635 3.797 -0.162 RESID 28 (K): C 179.089 179.089 178.774 0.315 RESID 28 (K): CA 59.669 59.669 59.349 0.320 RESID 28 (K): CB 32.317 32.317 32.061 0.256 RESID 28 (K): H 7.206 7.206 7.205 0.001 RESID 29 (Y): N 119.446 119.446 119.681 -0.235 RESID 29 (Y): HA 4.151 4.151 4.235 -0.084 RESID 29 (Y): C 177.699 177.699 178.087 -0.388 RESID 29 (Y): CA 60.943 60.943 60.184 0.759 RESID 29 (Y): CB 37.999 37.999 38.043 -0.044 RESID 29 (Y): H 6.970 6.970 7.107 -0.137 RESID 30 (F): N 118.833 118.833 118.781 0.052 RESID 30 (F): HA 4.484 4.484 4.329 0.155 RESID 30 (F): C 178.665 178.665 178.071 0.594 RESID 30 (F): CA 57.095 57.095 59.730 -2.635 RESID 30 (F): CB 37.691 37.691 38.416 -0.725 RESID 30 (F): H 8.697 8.697 8.765 -0.068 RESID 31 (K): N 121.569 121.569 120.178 1.391 RESID 31 (K): HA 4.023 4.023 4.447 -0.424 RESID 31 (K): C 178.943 178.943 179.158 -0.215 RESID 31 (K): CA 59.745 59.745 59.012 0.733 RESID 31 (K): CB 31.669 31.669 31.979 -0.310 RESID 31 (K): H 8.823 8.823 8.484 0.339 RESID 32 (L): N 118.752 118.752 122.321 -3.569 RESID 32 (L): HA 4.059 4.059 4.076 -0.017 RESID 32 (L): C 180.904 180.904 179.337 1.567 RESID 32 (L): CA 57.861 57.861 58.105 -0.244 RESID 32 (L): CB 41.272 41.272 41.255 0.017 RESID 32 (L): H 7.066 7.066 8.016 -0.950 RESID 33 (I): N 118.948 118.948 119.502 -0.554 RESID 33 (I): HA 3.746 3.746 3.968 -0.222 RESID 33 (I): C 178.767 178.767 177.400 1.367 RESID 33 (I): CA 63.749 63.749 61.882 1.867 RESID 33 (I): CB 37.561 37.561 37.441 0.120 RESID 33 (I): H 7.246 7.246 7.931 -0.685 RESID 34 (A): N 121.262 121.262 122.870 -1.608 RESID 34 (A): HA 3.853 3.853 4.005 -0.152 RESID 34 (A): C 179.674 179.674 179.723 -0.049 RESID 34 (A): CA 55.064 55.064 55.784 -0.720 RESID 34 (A): CB 18.662 18.662 18.184 0.478 RESID 34 (A): H 8.489 8.489 8.497 -0.008 RESID 35 (N): N 116.229 116.229 115.806 0.423 RESID 35 (N): HA 4.564 4.564 4.852 -0.288 RESID 35 (N): CA 55.298 55.298 55.989 -0.691 RESID 35 (N): CB 38.224 38.224 38.743 -0.519 RESID 35 (N): H 8.400 8.400 8.440 -0.040 RESID 36 (A): N 120.518 120.518 120.989 -0.471 RESID 36 (A): HA 4.215 4.215 4.244 -0.029 RESID 36 (A): C 178.811 178.811 178.850 -0.039 RESID 36 (A): CA 53.755 53.755 53.879 -0.124 RESID 36 (A): CB 19.006 19.006 19.009 -0.003 RESID 36 (A): H 7.513 7.513 7.541 -0.028 RESID 37 (K): N 116.281 116.281 117.149 -0.868 RESID 37 (K): HA 4.329 4.329 4.299 0.030 RESID 37 (K): C 175.870 175.870 177.587 -1.717 RESID 37 (K): CA 56.065 56.065 58.101 -2.036 RESID 37 (K): CB 33.971 33.971 33.498 0.473 RESID 37 (K): H 7.515 7.515 8.528 -1.013 RESID 38 (T): N 113.670 113.670 110.504 3.166 RESID 38 (T): HA 4.266 4.266 4.473 -0.207 RESID 38 (T): CA 61.281 61.281 60.685 0.596 RESID 38 (T): CB 69.124 69.124 70.388 -1.264 RESID 38 (T): H 7.989 7.989 8.229 -0.240 RESID 39 (V): N 120.752 120.752 119.585 1.167 RESID 39 (V): HA 4.244 4.244 4.429 -0.185 RESID 39 (V): CA 62.307 62.307 62.599 -0.292 RESID 39 (V): CB 32.795 32.795 31.377 1.418 RESID 39 (V): H 8.276 8.276 8.678 -0.402 RESID 40 (E): N 124.272 124.272 120.316 3.956 RESID 40 (E): HA 4.559 4.559 4.647 -0.088 RESID 40 (E): C 175.489 175.489 174.737 0.752 RESID 40 (E): CA 55.265 55.265 55.644 -0.379 RESID 40 (E): CB 30.554 30.554 32.886 -2.333 RESID 40 (E): H 8.634 8.634 7.901 0.733 RESID 41 (G): N 107.742 107.742 108.540 -0.798 RESID 41 (G): C 172.197 172.197 173.093 -0.896 RESID 41 (G): CA 45.120 45.120 45.227 -0.107 RESID 41 (G): H 8.073 8.073 8.171 -0.098 RESID 42 (V): N 120.317 120.317 116.776 3.541 RESID 42 (V): HA 4.362 4.362 4.434 -0.072 RESID 42 (V): C 176.821 176.821 175.741 1.080 RESID 42 (V): CA 62.184 62.184 61.945 0.239 RESID 42 (V): CB 33.141 33.141 32.181 0.960 RESID 42 (V): H 8.181 8.181 8.873 -0.692 RESID 43 (W): N 131.015 131.015 130.862 0.153 RESID 43 (W): HA 5.254 5.254 5.111 0.143 RESID 43 (W): C 177.172 177.172 176.549 0.623 RESID 43 (W): CA 57.710 57.710 57.707 0.003 RESID 43 (W): CB 29.747 29.747 30.733 -0.986 RESID 43 (W): H 9.414 9.414 8.752 0.662 RESID 44 (T): N 114.880 114.880 116.580 -1.700 RESID 44 (T): HA 4.780 4.780 4.702 0.078 RESID 44 (T): C 172.782 172.782 171.595 1.187 RESID 44 (T): CA 60.632 60.632 60.821 -0.189 RESID 44 (T): CB 72.470 72.470 72.003 0.467 RESID 44 (T): H 9.290 9.290 9.260 0.030 RESID 45 (Y): N 121.269 121.269 123.617 -2.348 RESID 45 (Y): HA 5.019 5.019 4.817 0.202 RESID 45 (Y): C 173.938 173.938 173.738 0.200 RESID 45 (Y): CA 56.660 56.660 56.110 0.550 RESID 45 (Y): CB 41.092 41.092 41.298 -0.206 RESID 45 (Y): H 8.683 8.683 8.408 0.275 RESID 46 (K): N 128.474 128.474 124.961 3.513 RESID 46 (K): HA 4.329 4.329 4.268 0.061 RESID 46 (K): C 175.460 175.460 175.152 0.308 RESID 46 (K): CA 53.937 53.937 53.719 0.218 RESID 46 (K): CB 33.854 33.854 33.834 0.020 RESID 46 (K): H 7.335 7.335 7.841 -0.506 RESID 47 (D): N 126.611 126.611 123.429 3.182 RESID 47 (D): HA 4.007 4.007 4.248 -0.241 RESID 47 (D): C 179.557 179.557 177.218 2.339 RESID 47 (D): CA 57.247 57.247 55.432 1.815 RESID 47 (D): CB 42.242 42.242 41.105 1.137 RESID 47 (D): H 8.756 8.756 8.539 0.217 RESID 48 (E): N 118.380 118.380 119.830 -1.450 RESID 48 (E): HA 4.068 4.068 4.066 0.002 RESID 48 (E): C 177.392 177.392 176.622 0.770 RESID 48 (E): CA 59.787 59.787 58.551 1.236 RESID 48 (E): CB 28.749 28.749 29.452 -0.703 RESID 48 (E): H 9.789 9.789 8.527 1.262 RESID 49 (I): N 105.619 105.619 109.802 -4.183 RESID 49 (I): HA 4.582 4.582 4.288 0.294 RESID 49 (I): C 175.943 175.943 174.696 1.247 RESID 49 (I): CA 60.145 60.145 59.792 0.353 RESID 49 (I): CB 38.108 38.108 38.498 -0.390 RESID 49 (I): H 6.363 6.363 7.505 -1.142 RESID 50 (K): N 124.337 124.337 118.957 5.380 RESID 50 (K): HA 4.214 4.214 3.868 0.346 RESID 50 (K): C 174.904 174.904 174.946 -0.042 RESID 50 (K): CA 55.770 55.770 57.199 -1.429 RESID 50 (K): CB 29.234 29.234 29.253 -0.019 RESID 50 (K): H 7.842 7.842 7.340 0.502 RESID 51 (T): N 109.490 109.490 114.355 -4.865 RESID 51 (T): HA 5.672 5.672 5.177 0.495 RESID 51 (T): C 173.909 173.909 173.346 0.563 RESID 51 (T): CA 62.090 62.090 61.667 0.423 RESID 51 (T): CB 73.029 73.029 71.578 1.451 RESID 51 (T): H 7.018 7.018 7.532 -0.514 RESID 52 (F): N 130.891 130.891 127.588 3.303 RESID 52 (F): HA 5.573 5.573 5.251 0.322 RESID 52 (F): C 174.231 174.231 174.808 -0.577 RESID 52 (F): CA 57.059 57.059 57.822 -0.763 RESID 52 (F): CB 42.100 42.100 42.229 -0.129 RESID 52 (F): H 10.230 10.230 9.393 0.837 RESID 53 (T): N 118.169 118.169 119.078 -0.909 RESID 53 (T): HA 5.175 5.175 5.057 0.118 RESID 53 (T): C 172.402 172.402 172.717 -0.315 RESID 53 (T): CA 61.362 61.362 61.091 0.271 RESID 53 (T): CB 70.678 70.678 71.638 -0.960 RESID 53 (T): H 9.127 9.127 9.317 -0.190 RESID 54 (V): N 124.916 124.916 125.310 -0.394 RESID 54 (V): HA 4.444 4.444 4.848 -0.405 RESID 54 (V): C 173.821 173.821 174.119 -0.298 RESID 54 (V): CA 59.469 59.469 59.420 0.049 RESID 54 (V): CB 32.849 32.849 34.876 -2.027 RESID 54 (V): H 8.492 8.492 8.472 0.020 RESID 55 (T): N 122.431 122.431 124.442 -2.011 RESID 55 (T): HA 4.827 4.827 4.992 -0.165 RESID 55 (T): C 173.806 173.806 172.942 0.864 RESID 55 (T): CA 60.881 60.881 61.513 -0.631 RESID 55 (T): CB 71.267 71.267 71.353 -0.086 RESID 55 (T): H 8.302 8.302 8.687 -0.385 N HA C CA CB H RESID 3 (Y): 1.265 0.186 -1.468 0.749 1.705 0.779 RESID 4 (K): 0.826 0.346 -1.313 -0.247 -0.609 0.538 RESID 5 (L): 1.264 -0.342 0.218 -0.141 -2.479 -0.201 RESID 6 (I): 2.338 -0.532 0.383 1.369 -1.022 0.454 RESID 7 (L): -1.828 0.012 -0.991 -0.673 -1.595 0.106 RESID 8 (N): 4.040 -0.006 0.506 -1.605 -2.743 0.310 RESID 9 (L): -0.936 0.041 -0.130 0.788 0.810 -0.199 RESID 10 (K): 2.280 -0.014 3.508 2.206 -0.346 1.210 RESID 11 (Q): -3.704 -0.091 1.178 -0.402 -1.121 0.386 RESID 12 (A): -3.256 -0.357 -1.138 0.802 0.326 -0.846 RESID 13 (K): -0.714 -0.023 0.649 -0.378 -0.193 -0.166 RESID 14 (E): 2.227 0.152 -0.945 -0.177 -0.082 0.120 RESID 15 (E): -0.416 0.041 0.054 0.192 1.409 0.031 RESID 16 (A): 1.638 0.077 0.346 -1.088 0.681 0.771 RESID 17 (I): 0.216 0.215 0.723 -0.251 -0.181 0.204 RESID 18 (K): -0.177 -0.126 -1.243 -0.047 3.661 0.713 RESID 19 (E): 4.167 0.374 0.223 -1.374 -0.559 0.060 RESID 20 (A): -1.527 0.191 1.790 -0.949 2.880 1.325 RESID 21 (V): -3.024 -0.097 0.301 -0.165 -0.456 0.189 RESID 22 (D): -4.018 0.040 -1.254 -0.443 0.483 -0.752 RESID 23 (A): 1.087 -1.372 0.768 1.202 -2.663 0.366 RESID 24 (G): -0.276 ----- 1.550 -0.591 ----- -0.313 RESID 25 (I): 1.578 -0.142 1.795 0.695 0.405 -0.139 RESID 26 (A): -0.375 -0.330 -1.687 0.506 -0.544 -0.757 RESID 27 (E): -0.048 -0.670 -1.246 1.078 0.788 0.641 RESID 28 (K): -3.432 -0.162 0.315 0.320 0.256 0.001 RESID 29 (Y): -0.235 -0.084 -0.388 0.759 -0.044 -0.137 RESID 30 (F): 0.052 0.155 0.594 -2.635 -0.725 -0.068 RESID 31 (K): 1.391 -0.424 -0.215 0.733 -0.310 0.339 RESID 32 (L): -3.569 -0.017 1.567 -0.244 0.017 -0.950 RESID 33 (I): -0.554 -0.222 1.367 1.867 0.120 -0.685 RESID 34 (A): -1.608 -0.152 -0.049 -0.720 0.478 -0.008 RESID 35 (N): 0.423 -0.288 ----- -0.691 -0.519 -0.040 RESID 36 (A): -0.471 -0.029 -0.039 -0.124 -0.003 -0.028 RESID 37 (K): -0.868 0.030 -1.717 -2.036 0.473 -1.013 RESID 38 (T): 3.166 -0.207 ----- 0.596 -1.264 -0.240 RESID 39 (V): 1.167 -0.185 ----- -0.292 1.418 -0.402 RESID 40 (E): 3.956 -0.088 0.752 -0.379 -2.333 0.733 RESID 41 (G): -0.798 ----- -0.896 -0.107 ----- -0.098 RESID 42 (V): 3.541 -0.072 1.080 0.239 0.960 -0.692 RESID 43 (W): 0.153 0.143 0.623 0.003 -0.986 0.662 RESID 44 (T): -1.700 0.078 1.187 -0.189 0.467 0.030 RESID 45 (Y): -2.348 0.202 0.200 0.550 -0.206 0.275 RESID 46 (K): 3.513 0.061 0.308 0.218 0.020 -0.506 RESID 47 (D): 3.182 -0.241 2.339 1.815 1.137 0.217 RESID 48 (E): -1.450 0.002 0.770 1.236 -0.703 1.262 RESID 49 (I): -4.183 0.294 1.247 0.353 -0.390 -1.142 RESID 50 (K): 5.380 0.346 -0.042 -1.429 -0.019 0.502 RESID 51 (T): -4.865 0.495 0.563 0.423 1.451 -0.514 RESID 52 (F): 3.303 0.322 -0.577 -0.763 -0.129 0.837 RESID 53 (T): -0.909 0.118 -0.315 0.271 -0.960 -0.190 RESID 54 (V): -0.394 -0.405 -0.298 0.049 -2.027 0.020 RESID 55 (T): -2.011 -0.165 0.864 -0.631 -0.086 -0.385 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 54 Average Difference: -0.192 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 52 Average Difference: 0.062 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 51 Average Difference: -0.208 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 54 Average Difference: -0.015 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 52 Average Difference: 0.118 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 54 Average Difference: -0.058 +/- 0.573 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 116.683 8.008 RESID 2 (T): HA 4.339 4.339 4.666 -0.327 RESID 2 (T): C 172.767 172.767 173.659 -0.892 RESID 2 (T): CA 63.395 63.395 60.779 2.616 RESID 2 (T): CB 68.565 68.565 69.667 -1.102 RESID 2 (T): H 8.893 8.893 8.366 0.527 RESID 3 (Y): N 127.529 127.529 127.788 -0.259 RESID 3 (Y): HA 5.309 5.309 5.089 0.220 RESID 3 (Y): C 174.699 174.699 175.580 -0.881 RESID 3 (Y): CA 57.699 57.699 56.413 1.286 RESID 3 (Y): CB 42.208 42.208 41.537 0.671 RESID 3 (Y): H 8.919 8.919 8.163 0.756 RESID 4 (K): N 121.034 121.034 120.785 0.249 RESID 4 (K): HA 5.407 5.407 5.209 0.198 RESID 4 (K): C 173.089 173.089 174.202 -1.113 RESID 4 (K): CA 54.996 54.996 55.084 -0.088 RESID 4 (K): CB 35.870 35.870 36.703 -0.833 RESID 4 (K): H 8.945 8.945 8.420 0.525 RESID 5 (L): N 126.040 126.040 125.527 0.513 RESID 5 (L): HA 5.033 5.033 5.361 -0.328 RESID 5 (L): C 174.919 174.919 174.670 0.249 RESID 5 (L): CA 52.306 52.306 52.470 -0.164 RESID 5 (L): CB 43.698 43.698 46.168 -2.470 RESID 5 (L): H 8.844 8.844 9.063 -0.219 RESID 6 (I): N 126.267 126.267 124.513 1.754 RESID 6 (I): HA 4.351 4.351 4.977 -0.626 RESID 6 (I): C 174.538 174.538 174.312 0.226 RESID 6 (I): CA 60.114 60.114 59.841 0.273 RESID 6 (I): CB 38.760 38.760 40.561 -1.801 RESID 6 (I): H 9.002 9.002 8.589 0.413 RESID 7 (L): N 126.130 126.130 127.930 -1.800 RESID 7 (L): HA 4.427 4.427 4.497 -0.070 RESID 7 (L): C 174.348 174.348 175.557 -1.209 RESID 7 (L): CA 53.515 53.515 54.466 -0.951 RESID 7 (L): CB 41.286 41.286 43.380 -2.094 RESID 7 (L): H 8.803 8.803 8.403 0.400 RESID 8 (N): N 125.459 125.459 120.371 5.088 RESID 8 (N): HA 5.036 5.036 5.097 -0.061 RESID 8 (N): C 174.523 174.523 174.536 -0.013 RESID 8 (N): CA 51.478 51.478 52.620 -1.142 RESID 8 (N): CB 37.826 37.826 39.336 -1.510 RESID 8 (N): H 8.927 8.927 8.233 0.694 RESID 9 (L): N 121.439 121.439 120.950 0.489 RESID 9 (L): HA 4.627 4.627 4.379 0.248 RESID 9 (L): C 177.304 177.304 178.430 -1.126 RESID 9 (L): CA 53.238 53.238 56.513 -3.275 RESID 9 (L): CB 41.412 41.412 42.035 -0.623 RESID 9 (L): H 7.561 7.561 8.396 -0.835 RESID 10 (K): N 120.764 120.764 117.975 2.789 RESID 10 (K): HA 3.895 3.895 4.137 -0.242 RESID 10 (K): C 179.513 179.513 177.490 2.023 RESID 10 (K): CA 59.572 59.572 58.516 1.056 RESID 10 (K): CB 31.798 31.798 32.944 -1.146 RESID 10 (K): H 9.118 9.118 8.148 0.970 RESID 11 (Q): N 113.281 113.281 115.691 -2.410 RESID 11 (Q): HA 4.319 4.319 4.397 -0.078 RESID 11 (Q): C 175.431 175.431 175.478 -0.047 RESID 11 (Q): CA 55.830 55.830 55.852 -0.021 RESID 11 (Q): CB 29.193 29.193 29.800 -0.607 RESID 11 (Q): H 8.502 8.502 8.047 0.455 RESID 12 (A): N 119.764 119.764 124.779 -5.015 RESID 12 (A): HA 4.346 4.346 4.271 0.075 RESID 12 (A): C 174.319 174.319 176.035 -1.716 RESID 12 (A): CA 52.243 52.243 52.532 -0.289 RESID 12 (A): CB 21.442 21.442 19.399 2.043 RESID 12 (A): H 7.012 7.012 8.026 -1.014 RESID 13 (K): N 120.817 120.817 118.621 2.196 RESID 13 (K): HA 5.265 5.265 5.336 -0.071 RESID 13 (K): C 176.367 176.367 175.253 1.114 RESID 13 (K): CA 55.065 55.065 54.656 0.409 RESID 13 (K): CB 33.613 33.613 34.659 -1.046 RESID 13 (K): H 8.243 8.243 8.107 0.136 RESID 14 (E): N 123.440 123.440 123.620 -0.180 RESID 14 (E): HA 4.749 4.749 4.589 0.160 RESID 14 (E): C 174.011 174.011 175.200 -1.189 RESID 14 (E): CA 54.677 54.677 54.771 -0.094 RESID 14 (E): CB 34.283 34.283 33.065 1.218 RESID 14 (E): H 8.546 8.546 8.286 0.260 RESID 15 (E): N 119.930 119.930 120.772 -0.842 RESID 15 (E): HA 5.497 5.497 5.465 0.032 RESID 15 (E): C 175.460 175.460 175.077 0.383 RESID 15 (E): CA 54.509 54.509 54.365 0.144 RESID 15 (E): CB 34.081 34.081 33.557 0.524 RESID 15 (E): H 8.597 8.597 8.553 0.044 RESID 16 (A): N 124.293 124.293 123.331 0.962 RESID 16 (A): HA 4.861 4.861 4.770 0.091 RESID 16 (A): C 174.919 174.919 174.470 0.449 RESID 16 (A): CA 51.036 51.036 51.972 -0.936 RESID 16 (A): CB 22.555 22.555 22.007 0.548 RESID 16 (A): H 8.985 8.985 8.226 0.759 RESID 17 (I): N 116.494 116.494 116.520 -0.026 RESID 17 (I): HA 5.548 5.548 5.315 0.233 RESID 17 (I): C 175.694 175.694 175.065 0.629 RESID 17 (I): CA 59.573 59.573 59.744 -0.171 RESID 17 (I): CB 42.149 42.149 42.351 -0.202 RESID 17 (I): H 8.591 8.591 8.374 0.217 RESID 18 (K): N 123.297 123.297 123.676 -0.379 RESID 18 (K): HA 4.385 4.385 4.484 -0.099 RESID 18 (K): C 173.792 173.792 175.176 -1.384 RESID 18 (K): CA 54.872 54.872 54.819 0.053 RESID 18 (K): CB 37.071 37.071 33.413 3.658 RESID 18 (K): H 9.090 9.090 8.341 0.749 RESID 19 (E): N 129.931 129.931 125.594 4.337 RESID 19 (E): HA 5.048 5.048 4.642 0.406 RESID 19 (E): C 175.972 175.972 175.711 0.261 RESID 19 (E): CA 54.989 54.989 56.530 -1.541 RESID 19 (E): CB 29.279 29.279 29.634 -0.355 RESID 19 (E): H 8.763 8.763 8.652 0.111 RESID 20 (A): N 127.472 127.472 129.274 -1.802 RESID 20 (A): HA 4.797 4.797 4.449 0.348 RESID 20 (A): C 177.714 177.714 175.916 1.798 RESID 20 (A): CA 50.658 50.658 51.601 -0.943 RESID 20 (A): CB 23.421 23.421 21.640 1.781 RESID 20 (A): H 9.331 9.331 8.275 1.056 RESID 21 (V): N 115.345 115.345 118.664 -3.319 RESID 21 (V): HA 4.157 4.157 4.104 0.053 RESID 21 (V): C 176.075 176.075 175.930 0.145 RESID 21 (V): CA 63.479 63.479 63.583 -0.104 RESID 21 (V): CB 31.962 31.962 32.402 -0.440 RESID 21 (V): H 8.511 8.511 8.328 0.183 RESID 22 (D): N 114.505 114.505 119.149 -4.644 RESID 22 (D): HA 4.838 4.838 4.733 0.105 RESID 22 (D): C 174.889 174.889 175.986 -1.097 RESID 22 (D): CA 52.694 52.694 53.766 -1.072 RESID 22 (D): CB 42.898 42.898 42.124 0.774 RESID 22 (D): H 7.085 7.085 7.802 -0.717 RESID 23 (A): N 121.563 121.563 120.037 1.526 RESID 23 (A): HA 3.046 3.046 4.400 -1.354 RESID 23 (A): C 179.499 179.499 178.751 0.748 RESID 23 (A): CA 54.523 54.523 52.882 1.641 RESID 23 (A): CB 17.516 17.516 20.308 -2.792 RESID 23 (A): H 8.509 8.509 8.030 0.479 RESID 24 (G): N 108.327 108.327 108.927 -0.600 RESID 24 (G): C 177.289 177.289 175.565 1.724 RESID 24 (G): CA 46.771 46.771 47.373 -0.602 RESID 24 (G): H 8.475 8.475 8.360 0.115 RESID 25 (I): N 123.383 123.383 121.828 1.555 RESID 25 (I): HA 3.593 3.593 3.735 -0.142 RESID 25 (I): C 179.565 179.565 177.799 1.766 RESID 25 (I): CA 63.226 63.226 62.563 0.663 RESID 25 (I): CB 37.214 37.214 36.825 0.389 RESID 25 (I): H 7.679 7.679 7.843 -0.164 RESID 26 (A): N 121.602 121.602 121.988 -0.386 RESID 26 (A): HA 3.211 3.211 3.526 -0.315 RESID 26 (A): C 176.923 176.923 178.609 -1.686 RESID 26 (A): CA 55.334 55.334 54.839 0.495 RESID 26 (A): CB 17.151 17.151 17.717 -0.566 RESID 26 (A): H 6.773 6.773 7.628 -0.855 RESID 27 (E): N 117.669 117.669 117.730 -0.061 RESID 27 (E): HA 2.800 2.800 3.483 -0.683 RESID 27 (E): C 177.392 177.392 178.670 -1.278 RESID 27 (E): CA 60.080 60.080 59.012 1.068 RESID 27 (E): CB 29.227 29.227 28.433 0.794 RESID 27 (E): H 8.453 8.453 7.766 0.687 RESID 28 (K): N 116.180 116.180 119.975 -3.795 RESID 28 (K): HA 3.635 3.635 3.823 -0.188 RESID 28 (K): C 179.089 179.089 179.202 -0.113 RESID 28 (K): CA 59.669 59.669 59.132 0.537 RESID 28 (K): CB 32.317 32.317 31.941 0.376 RESID 28 (K): H 7.206 7.206 7.277 -0.071 RESID 29 (Y): N 119.446 119.446 119.670 -0.224 RESID 29 (Y): HA 4.151 4.151 4.238 -0.087 RESID 29 (Y): C 177.699 177.699 178.111 -0.412 RESID 29 (Y): CA 60.943 60.943 60.172 0.771 RESID 29 (Y): CB 37.999 37.999 38.069 -0.070 RESID 29 (Y): H 6.970 6.970 7.123 -0.153 RESID 30 (F): N 118.833 118.833 118.905 -0.072 RESID 30 (F): HA 4.484 4.484 4.326 0.158 RESID 30 (F): C 178.665 178.665 178.079 0.586 RESID 30 (F): CA 57.095 57.095 59.737 -2.642 RESID 30 (F): CB 37.691 37.691 38.431 -0.740 RESID 30 (F): H 8.697 8.697 8.793 -0.096 RESID 31 (K): N 121.569 121.569 120.225 1.344 RESID 31 (K): HA 4.023 4.023 4.477 -0.454 RESID 31 (K): C 178.943 178.943 179.236 -0.293 RESID 31 (K): CA 59.745 59.745 59.063 0.682 RESID 31 (K): CB 31.669 31.669 31.952 -0.283 RESID 31 (K): H 8.823 8.823 8.593 0.230 RESID 32 (L): N 118.752 118.752 122.295 -3.543 RESID 32 (L): HA 4.059 4.059 4.082 -0.023 RESID 32 (L): C 180.904 180.904 179.339 1.565 RESID 32 (L): CA 57.861 57.861 57.986 -0.125 RESID 32 (L): CB 41.272 41.272 41.217 0.055 RESID 32 (L): H 7.066 7.066 7.972 -0.906 RESID 33 (I): N 118.948 118.948 119.442 -0.494 RESID 33 (I): HA 3.746 3.746 3.990 -0.244 RESID 33 (I): C 178.767 178.767 177.389 1.378 RESID 33 (I): CA 63.749 63.749 61.928 1.821 RESID 33 (I): CB 37.561 37.561 37.514 0.047 RESID 33 (I): H 7.246 7.246 7.943 -0.697 RESID 34 (A): N 121.262 121.262 122.840 -1.578 RESID 34 (A): HA 3.853 3.853 4.028 -0.175 RESID 34 (A): C 179.674 179.674 179.248 0.426 RESID 34 (A): CA 55.064 55.064 55.843 -0.779 RESID 34 (A): CB 18.662 18.662 18.315 0.347 RESID 34 (A): H 8.489 8.489 8.509 -0.020 RESID 35 (N): N 116.229 116.229 116.628 -0.399 RESID 35 (N): HA 4.564 4.564 4.801 -0.237 RESID 35 (N): CA 55.298 55.298 55.544 -0.246 RESID 35 (N): CB 38.224 38.224 38.708 -0.484 RESID 35 (N): H 8.400 8.400 8.511 -0.111 RESID 36 (A): N 120.518 120.518 122.269 -1.751 RESID 36 (A): HA 4.215 4.215 4.282 -0.067 RESID 36 (A): C 178.811 178.811 179.292 -0.481 RESID 36 (A): CA 53.755 53.755 54.093 -0.338 RESID 36 (A): CB 19.006 19.006 19.038 -0.031 RESID 36 (A): H 7.513 7.513 7.456 0.057 RESID 37 (K): N 116.281 116.281 118.022 -1.741 RESID 37 (K): HA 4.329 4.329 4.156 0.173 RESID 37 (K): C 175.870 175.870 177.502 -1.632 RESID 37 (K): CA 56.065 56.065 58.535 -2.470 RESID 37 (K): CB 33.971 33.971 33.286 0.685 RESID 37 (K): H 7.515 7.515 8.516 -1.001 RESID 38 (T): N 113.670 113.670 108.575 5.095 RESID 38 (T): HA 4.266 4.266 4.509 -0.243 RESID 38 (T): CA 61.281 61.281 60.971 0.310 RESID 38 (T): CB 69.124 69.124 70.841 -1.717 RESID 38 (T): H 7.989 7.989 7.800 0.189 RESID 39 (V): N 120.752 120.752 118.197 2.555 RESID 39 (V): HA 4.244 4.244 4.354 -0.110 RESID 39 (V): CA 62.307 62.307 60.426 1.881 RESID 39 (V): CB 32.795 32.795 33.834 -1.039 RESID 39 (V): H 8.276 8.276 8.165 0.111 RESID 40 (E): N 124.272 124.272 118.568 5.704 RESID 40 (E): HA 4.559 4.559 4.202 0.356 RESID 40 (E): C 175.489 175.489 175.527 -0.038 RESID 40 (E): CA 55.265 55.265 56.728 -1.463 RESID 40 (E): CB 30.554 30.554 29.369 1.185 RESID 40 (E): H 8.634 8.634 8.606 0.028 RESID 41 (G): N 107.742 107.742 106.921 0.821 RESID 41 (G): C 172.197 172.197 173.291 -1.094 RESID 41 (G): CA 45.120 45.120 44.710 0.410 RESID 41 (G): H 8.073 8.073 8.066 0.007 RESID 42 (V): N 120.317 120.317 117.856 2.461 RESID 42 (V): HA 4.362 4.362 4.401 -0.039 RESID 42 (V): C 176.821 176.821 175.547 1.274 RESID 42 (V): CA 62.184 62.184 60.281 1.903 RESID 42 (V): CB 33.141 33.141 31.023 2.118 RESID 42 (V): H 8.181 8.181 8.872 -0.691 RESID 43 (W): N 131.015 131.015 131.441 -0.426 RESID 43 (W): HA 5.254 5.254 4.976 0.278 RESID 43 (W): C 177.172 177.172 176.556 0.616 RESID 43 (W): CA 57.710 57.710 58.038 -0.328 RESID 43 (W): CB 29.747 29.747 30.066 -0.319 RESID 43 (W): H 9.414 9.414 8.551 0.863 RESID 44 (T): N 114.880 114.880 117.343 -2.463 RESID 44 (T): HA 4.780 4.780 4.791 -0.011 RESID 44 (T): C 172.782 172.782 171.692 1.090 RESID 44 (T): CA 60.632 60.632 60.539 0.093 RESID 44 (T): CB 72.470 72.470 71.782 0.688 RESID 44 (T): H 9.290 9.290 9.209 0.081 RESID 45 (Y): N 121.269 121.269 122.635 -1.366 RESID 45 (Y): HA 5.019 5.019 4.840 0.179 RESID 45 (Y): C 173.938 173.938 173.643 0.295 RESID 45 (Y): CA 56.660 56.660 56.111 0.549 RESID 45 (Y): CB 41.092 41.092 41.339 -0.247 RESID 45 (Y): H 8.683 8.683 8.413 0.270 RESID 46 (K): N 128.474 128.474 125.644 2.830 RESID 46 (K): HA 4.329 4.329 4.242 0.087 RESID 46 (K): C 175.460 175.460 175.138 0.322 RESID 46 (K): CA 53.937 53.937 54.541 -0.605 RESID 46 (K): CB 33.854 33.854 33.746 0.108 RESID 46 (K): H 7.335 7.335 8.112 -0.777 RESID 47 (D): N 126.611 126.611 124.257 2.354 RESID 47 (D): HA 4.007 4.007 4.204 -0.197 RESID 47 (D): C 179.557 179.557 177.004 2.553 RESID 47 (D): CA 57.247 57.247 55.554 1.693 RESID 47 (D): CB 42.242 42.242 41.155 1.087 RESID 47 (D): H 8.756 8.756 8.605 0.151 RESID 48 (E): N 118.380 118.380 118.036 0.344 RESID 48 (E): HA 4.068 4.068 4.048 0.020 RESID 48 (E): C 177.392 177.392 176.630 0.762 RESID 48 (E): CA 59.787 59.787 58.658 1.129 RESID 48 (E): CB 28.749 28.749 29.627 -0.877 RESID 48 (E): H 9.789 9.789 8.359 1.430 RESID 49 (I): N 105.619 105.619 109.155 -3.536 RESID 49 (I): HA 4.582 4.582 4.231 0.351 RESID 49 (I): C 175.943 175.943 174.361 1.582 RESID 49 (I): CA 60.145 60.145 59.690 0.455 RESID 49 (I): CB 38.108 38.108 37.809 0.299 RESID 49 (I): H 6.363 6.363 7.602 -1.239 RESID 50 (K): N 124.337 124.337 120.566 3.771 RESID 50 (K): HA 4.214 4.214 3.882 0.332 RESID 50 (K): C 174.904 174.904 175.060 -0.156 RESID 50 (K): CA 55.770 55.770 57.030 -1.260 RESID 50 (K): CB 29.234 29.234 29.529 -0.295 RESID 50 (K): H 7.842 7.842 8.060 -0.218 RESID 51 (T): N 109.490 109.490 115.103 -5.613 RESID 51 (T): HA 5.672 5.672 5.103 0.569 RESID 51 (T): C 173.909 173.909 173.312 0.597 RESID 51 (T): CA 62.090 62.090 61.811 0.279 RESID 51 (T): CB 73.029 73.029 71.488 1.541 RESID 51 (T): H 7.018 7.018 7.706 -0.688 RESID 52 (F): N 130.891 130.891 127.592 3.299 RESID 52 (F): HA 5.573 5.573 5.232 0.341 RESID 52 (F): C 174.231 174.231 174.791 -0.560 RESID 52 (F): CA 57.059 57.059 57.946 -0.887 RESID 52 (F): CB 42.100 42.100 42.205 -0.105 RESID 52 (F): H 10.230 10.230 9.388 0.842 RESID 53 (T): N 118.169 118.169 119.217 -1.048 RESID 53 (T): HA 5.175 5.175 5.056 0.119 RESID 53 (T): C 172.402 172.402 172.443 -0.041 RESID 53 (T): CA 61.362 61.362 61.409 -0.047 RESID 53 (T): CB 70.678 70.678 72.278 -1.600 RESID 53 (T): H 9.127 9.127 9.294 -0.167 RESID 54 (V): N 124.916 124.916 125.937 -1.021 RESID 54 (V): HA 4.444 4.444 4.741 -0.297 RESID 54 (V): C 173.821 173.821 174.095 -0.274 RESID 54 (V): CA 59.469 59.469 58.923 0.546 RESID 54 (V): CB 32.849 32.849 34.881 -2.032 RESID 54 (V): H 8.492 8.492 8.399 0.093 RESID 55 (T): N 122.431 122.431 123.186 -0.755 RESID 55 (T): HA 4.827 4.827 4.779 0.048 RESID 55 (T): C 173.806 173.806 174.427 -0.621 RESID 55 (T): CA 60.881 60.881 60.322 0.559 RESID 55 (T): CB 71.267 71.267 70.401 0.866 RESID 55 (T): H 8.302 8.302 8.410 -0.108 N HA C CA CB H RESID 3 (Y): -0.259 0.220 -0.881 1.286 0.671 0.756 RESID 4 (K): 0.249 0.198 -1.113 -0.088 -0.833 0.525 RESID 5 (L): 0.513 -0.328 0.249 -0.164 -2.470 -0.219 RESID 6 (I): 1.754 -0.626 0.226 0.273 -1.801 0.413 RESID 7 (L): -1.800 -0.070 -1.209 -0.951 -2.094 0.400 RESID 8 (N): 5.088 -0.061 -0.013 -1.142 -1.510 0.694 RESID 9 (L): 0.489 0.248 -1.126 -3.275 -0.623 -0.835 RESID 10 (K): 2.789 -0.242 2.023 1.056 -1.146 0.970 RESID 11 (Q): -2.410 -0.078 -0.047 -0.021 -0.607 0.455 RESID 12 (A): -5.015 0.075 -1.716 -0.289 2.043 -1.014 RESID 13 (K): 2.196 -0.071 1.114 0.409 -1.046 0.136 RESID 14 (E): -0.180 0.160 -1.189 -0.094 1.218 0.260 RESID 15 (E): -0.842 0.032 0.383 0.144 0.524 0.044 RESID 16 (A): 0.962 0.091 0.449 -0.936 0.548 0.759 RESID 17 (I): -0.026 0.233 0.629 -0.171 -0.202 0.217 RESID 18 (K): -0.379 -0.099 -1.384 0.053 3.658 0.749 RESID 19 (E): 4.337 0.406 0.261 -1.541 -0.355 0.111 RESID 20 (A): -1.802 0.348 1.798 -0.943 1.781 1.056 RESID 21 (V): -3.319 0.053 0.145 -0.104 -0.440 0.183 RESID 22 (D): -4.644 0.105 -1.097 -1.072 0.774 -0.717 RESID 23 (A): 1.526 -1.354 0.748 1.641 -2.792 0.479 RESID 24 (G): -0.600 ----- 1.724 -0.602 ----- 0.115 RESID 25 (I): 1.555 -0.142 1.766 0.663 0.389 -0.164 RESID 26 (A): -0.386 -0.315 -1.686 0.495 -0.566 -0.855 RESID 27 (E): -0.061 -0.683 -1.278 1.068 0.794 0.687 RESID 28 (K): -3.795 -0.188 -0.113 0.537 0.376 -0.071 RESID 29 (Y): -0.224 -0.087 -0.412 0.771 -0.070 -0.153 RESID 30 (F): -0.072 0.158 0.586 -2.642 -0.740 -0.096 RESID 31 (K): 1.344 -0.454 -0.293 0.682 -0.283 0.230 RESID 32 (L): -3.543 -0.023 1.565 -0.125 0.055 -0.906 RESID 33 (I): -0.494 -0.244 1.378 1.821 0.047 -0.697 RESID 34 (A): -1.578 -0.175 0.426 -0.779 0.347 -0.020 RESID 35 (N): -0.399 -0.237 ----- -0.246 -0.484 -0.111 RESID 36 (A): -1.751 -0.067 -0.481 -0.338 -0.031 0.057 RESID 37 (K): -1.741 0.173 -1.632 -2.470 0.685 -1.001 RESID 38 (T): 5.095 -0.243 ----- 0.310 -1.717 0.189 RESID 39 (V): 2.555 -0.110 ----- 1.881 -1.039 0.111 RESID 40 (E): 5.704 0.356 -0.038 -1.463 1.185 0.028 RESID 41 (G): 0.821 ----- -1.094 0.410 ----- 0.007 RESID 42 (V): 2.461 -0.039 1.274 1.903 2.118 -0.691 RESID 43 (W): -0.426 0.278 0.616 -0.328 -0.319 0.863 RESID 44 (T): -2.463 -0.011 1.090 0.093 0.688 0.081 RESID 45 (Y): -1.366 0.179 0.295 0.549 -0.247 0.270 RESID 46 (K): 2.830 0.087 0.322 -0.605 0.108 -0.777 RESID 47 (D): 2.354 -0.197 2.553 1.693 1.087 0.151 RESID 48 (E): 0.344 0.020 0.762 1.129 -0.877 1.430 RESID 49 (I): -3.536 0.351 1.582 0.455 0.299 -1.239 RESID 50 (K): 3.771 0.332 -0.156 -1.260 -0.295 -0.218 RESID 51 (T): -5.613 0.569 0.597 0.279 1.541 -0.688 RESID 52 (F): 3.299 0.341 -0.560 -0.887 -0.105 0.842 RESID 53 (T): -1.048 0.119 -0.041 -0.047 -1.600 -0.167 RESID 54 (V): -1.021 -0.297 -0.274 0.546 -2.032 0.093 RESID 55 (T): -0.755 0.048 -0.621 0.559 0.866 -0.108 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 54 Average Difference: -0.157 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 52 Average Difference: 0.030 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 51 Average Difference: -0.102 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 54 Average Difference: -0.014 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 52 Average Difference: 0.108 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 54 Average Difference: -0.058 +/- 0.588 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 115.731 8.960 RESID 2 (T): HA 4.339 4.339 4.622 -0.283 RESID 2 (T): C 172.767 172.767 173.760 -0.993 RESID 2 (T): CA 63.395 63.395 61.347 2.048 RESID 2 (T): CB 68.565 68.565 69.566 -1.001 RESID 2 (T): H 8.893 8.893 8.284 0.609 RESID 3 (Y): N 127.529 127.529 127.847 -0.318 RESID 3 (Y): HA 5.309 5.309 5.020 0.289 RESID 3 (Y): C 174.699 174.699 175.771 -1.072 RESID 3 (Y): CA 57.699 57.699 56.645 1.054 RESID 3 (Y): CB 42.208 42.208 41.209 0.999 RESID 3 (Y): H 8.919 8.919 8.187 0.732 RESID 4 (K): N 121.034 121.034 120.872 0.162 RESID 4 (K): HA 5.407 5.407 5.048 0.359 RESID 4 (K): C 173.089 173.089 174.239 -1.150 RESID 4 (K): CA 54.996 54.996 55.024 -0.028 RESID 4 (K): CB 35.870 35.870 36.559 -0.690 RESID 4 (K): H 8.945 8.945 8.419 0.526 RESID 5 (L): N 126.040 126.040 125.084 0.956 RESID 5 (L): HA 5.033 5.033 5.335 -0.301 RESID 5 (L): C 174.919 174.919 174.808 0.111 RESID 5 (L): CA 52.306 52.306 52.550 -0.244 RESID 5 (L): CB 43.698 43.698 45.937 -2.239 RESID 5 (L): H 8.844 8.844 9.097 -0.253 RESID 6 (I): N 126.267 126.267 124.487 1.780 RESID 6 (I): HA 4.351 4.351 4.799 -0.448 RESID 6 (I): C 174.538 174.538 174.270 0.268 RESID 6 (I): CA 60.114 60.114 60.082 0.032 RESID 6 (I): CB 38.760 38.760 40.735 -1.975 RESID 6 (I): H 9.002 9.002 8.460 0.542 RESID 7 (L): N 126.130 126.130 128.168 -2.038 RESID 7 (L): HA 4.427 4.427 4.463 -0.036 RESID 7 (L): C 174.348 174.348 175.693 -1.345 RESID 7 (L): CA 53.515 53.515 54.231 -0.716 RESID 7 (L): CB 41.286 41.286 42.535 -1.249 RESID 7 (L): H 8.803 8.803 8.686 0.117 RESID 8 (N): N 125.459 125.459 121.543 3.916 RESID 8 (N): HA 5.036 5.036 5.003 0.033 RESID 8 (N): C 174.523 174.523 173.714 0.809 RESID 8 (N): CA 51.478 51.478 52.859 -1.381 RESID 8 (N): CB 37.826 37.826 41.240 -3.414 RESID 8 (N): H 8.927 8.927 8.399 0.528 RESID 9 (L): N 121.439 121.439 125.570 -4.131 RESID 9 (L): HA 4.627 4.627 4.698 -0.071 RESID 9 (L): C 177.304 177.304 176.448 0.856 RESID 9 (L): CA 53.238 53.238 54.340 -1.102 RESID 9 (L): CB 41.412 41.412 42.168 -0.756 RESID 9 (L): H 7.561 7.561 8.201 -0.640 RESID 10 (K): N 120.764 120.764 120.509 0.255 RESID 10 (K): HA 3.895 3.895 3.831 0.064 RESID 10 (K): C 179.513 179.513 176.505 3.008 RESID 10 (K): CA 59.572 59.572 58.887 0.685 RESID 10 (K): CB 31.798 31.798 31.138 0.660 RESID 10 (K): H 9.118 9.118 8.609 0.509 RESID 11 (Q): N 113.281 113.281 117.797 -4.516 RESID 11 (Q): HA 4.319 4.319 4.398 -0.079 RESID 11 (Q): C 175.431 175.431 175.377 0.054 RESID 11 (Q): CA 55.830 55.830 55.809 0.021 RESID 11 (Q): CB 29.193 29.193 31.702 -2.509 RESID 11 (Q): H 8.502 8.502 8.423 0.079 RESID 12 (A): N 119.764 119.764 125.377 -5.613 RESID 12 (A): HA 4.346 4.346 4.207 0.139 RESID 12 (A): C 174.319 174.319 176.091 -1.772 RESID 12 (A): CA 52.243 52.243 53.041 -0.798 RESID 12 (A): CB 21.442 21.442 19.207 2.235 RESID 12 (A): H 7.012 7.012 8.082 -1.070 RESID 13 (K): N 120.817 120.817 121.353 -0.536 RESID 13 (K): HA 5.265 5.265 5.372 -0.107 RESID 13 (K): C 176.367 176.367 175.669 0.698 RESID 13 (K): CA 55.065 55.065 54.554 0.511 RESID 13 (K): CB 33.613 33.613 35.526 -1.913 RESID 13 (K): H 8.243 8.243 8.064 0.179 RESID 14 (E): N 123.440 123.440 119.973 3.467 RESID 14 (E): HA 4.749 4.749 4.652 0.097 RESID 14 (E): C 174.011 174.011 174.570 -0.559 RESID 14 (E): CA 54.677 54.677 55.473 -0.796 RESID 14 (E): CB 34.283 34.283 34.347 -0.064 RESID 14 (E): H 8.546 8.546 8.472 0.074 RESID 15 (E): N 119.930 119.930 120.674 -0.744 RESID 15 (E): HA 5.497 5.497 5.505 -0.008 RESID 15 (E): C 175.460 175.460 175.312 0.148 RESID 15 (E): CA 54.509 54.509 54.764 -0.255 RESID 15 (E): CB 34.081 34.081 33.252 0.829 RESID 15 (E): H 8.597 8.597 8.647 -0.050 RESID 16 (A): N 124.293 124.293 122.982 1.311 RESID 16 (A): HA 4.861 4.861 4.734 0.127 RESID 16 (A): C 174.919 174.919 174.929 -0.010 RESID 16 (A): CA 51.036 51.036 51.877 -0.841 RESID 16 (A): CB 22.555 22.555 21.513 1.042 RESID 16 (A): H 8.985 8.985 8.079 0.906 RESID 17 (I): N 116.494 116.494 116.719 -0.225 RESID 17 (I): HA 5.548 5.548 5.359 0.189 RESID 17 (I): C 175.694 175.694 175.024 0.670 RESID 17 (I): CA 59.573 59.573 59.885 -0.312 RESID 17 (I): CB 42.149 42.149 42.286 -0.137 RESID 17 (I): H 8.591 8.591 8.390 0.201 RESID 18 (K): N 123.297 123.297 124.282 -0.985 RESID 18 (K): HA 4.385 4.385 4.554 -0.169 RESID 18 (K): C 173.792 173.792 175.743 -1.951 RESID 18 (K): CA 54.872 54.872 54.860 0.012 RESID 18 (K): CB 37.071 37.071 33.843 3.228 RESID 18 (K): H 9.090 9.090 8.446 0.644 RESID 19 (E): N 129.931 129.931 125.809 4.122 RESID 19 (E): HA 5.048 5.048 4.553 0.495 RESID 19 (E): C 175.972 175.972 175.984 -0.012 RESID 19 (E): CA 54.989 54.989 57.457 -2.468 RESID 19 (E): CB 29.279 29.279 29.467 -0.188 RESID 19 (E): H 8.763 8.763 8.833 -0.070 RESID 20 (A): N 127.472 127.472 128.678 -1.206 RESID 20 (A): HA 4.797 4.797 4.377 0.420 RESID 20 (A): C 177.714 177.714 175.487 2.227 RESID 20 (A): CA 50.658 50.658 51.956 -1.298 RESID 20 (A): CB 23.421 23.421 20.246 3.175 RESID 20 (A): H 9.331 9.331 8.462 0.869 RESID 21 (V): N 115.345 115.345 118.747 -3.402 RESID 21 (V): HA 4.157 4.157 4.310 -0.153 RESID 21 (V): C 176.075 176.075 175.451 0.624 RESID 21 (V): CA 63.479 63.479 63.539 -0.060 RESID 21 (V): CB 31.962 31.962 32.829 -0.867 RESID 21 (V): H 8.511 8.511 8.266 0.245 RESID 22 (D): N 114.505 114.505 122.271 -7.766 RESID 22 (D): HA 4.838 4.838 4.603 0.235 RESID 22 (D): C 174.889 174.889 176.529 -1.640 RESID 22 (D): CA 52.694 52.694 53.979 -1.285 RESID 22 (D): CB 42.898 42.898 39.792 3.106 RESID 22 (D): H 7.085 7.085 8.412 -1.327 RESID 23 (A): N 121.563 121.563 127.522 -5.959 RESID 23 (A): HA 3.046 3.046 4.008 -0.962 RESID 23 (A): C 179.499 179.499 178.749 0.750 RESID 23 (A): CA 54.523 54.523 55.110 -0.587 RESID 23 (A): CB 17.516 17.516 18.959 -1.443 RESID 23 (A): H 8.509 8.509 7.956 0.553 RESID 24 (G): N 108.327 108.327 106.413 1.914 RESID 24 (G): C 177.289 177.289 176.301 0.988 RESID 24 (G): CA 46.771 46.771 46.662 0.109 RESID 24 (G): H 8.475 8.475 8.198 0.277 RESID 25 (I): N 123.383 123.383 121.271 2.112 RESID 25 (I): HA 3.593 3.593 3.756 -0.163 RESID 25 (I): C 179.565 179.565 177.582 1.983 RESID 25 (I): CA 63.226 63.226 62.377 0.849 RESID 25 (I): CB 37.214 37.214 36.880 0.334 RESID 25 (I): H 7.679 7.679 8.508 -0.829 RESID 26 (A): N 121.602 121.602 121.919 -0.317 RESID 26 (A): HA 3.211 3.211 3.570 -0.359 RESID 26 (A): C 176.923 176.923 178.820 -1.897 RESID 26 (A): CA 55.334 55.334 54.740 0.594 RESID 26 (A): CB 17.151 17.151 17.706 -0.555 RESID 26 (A): H 6.773 6.773 7.255 -0.482 RESID 27 (E): N 117.669 117.669 117.386 0.283 RESID 27 (E): HA 2.800 2.800 3.581 -0.781 RESID 27 (E): C 177.392 177.392 178.777 -1.385 RESID 27 (E): CA 60.080 60.080 58.994 1.086 RESID 27 (E): CB 29.227 29.227 28.668 0.559 RESID 27 (E): H 8.453 8.453 7.916 0.537 RESID 28 (K): N 116.180 116.180 119.416 -3.236 RESID 28 (K): HA 3.635 3.635 3.882 -0.247 RESID 28 (K): C 179.089 179.089 178.378 0.711 RESID 28 (K): CA 59.669 59.669 58.830 0.839 RESID 28 (K): CB 32.317 32.317 31.920 0.397 RESID 28 (K): H 7.206 7.206 7.373 -0.167 RESID 29 (Y): N 119.446 119.446 117.889 1.557 RESID 29 (Y): HA 4.151 4.151 4.417 -0.266 RESID 29 (Y): C 177.699 177.699 177.802 -0.103 RESID 29 (Y): CA 60.943 60.943 60.036 0.907 RESID 29 (Y): CB 37.999 37.999 38.502 -0.503 RESID 29 (Y): H 6.970 6.970 7.005 -0.035 RESID 30 (F): N 118.833 118.833 119.403 -0.570 RESID 30 (F): HA 4.484 4.484 4.312 0.172 RESID 30 (F): C 178.665 178.665 178.153 0.512 RESID 30 (F): CA 57.095 57.095 60.024 -2.929 RESID 30 (F): CB 37.691 37.691 38.449 -0.758 RESID 30 (F): H 8.697 8.697 9.043 -0.346 RESID 31 (K): N 121.569 121.569 120.619 0.950 RESID 31 (K): HA 4.023 4.023 4.506 -0.483 RESID 31 (K): C 178.943 178.943 178.895 0.048 RESID 31 (K): CA 59.745 59.745 59.205 0.540 RESID 31 (K): CB 31.669 31.669 32.030 -0.361 RESID 31 (K): H 8.823 8.823 8.489 0.334 RESID 32 (L): N 118.752 118.752 122.610 -3.858 RESID 32 (L): HA 4.059 4.059 4.112 -0.053 RESID 32 (L): C 180.904 180.904 178.740 2.164 RESID 32 (L): CA 57.861 57.861 57.706 0.155 RESID 32 (L): CB 41.272 41.272 41.742 -0.470 RESID 32 (L): H 7.066 7.066 7.307 -0.241 RESID 33 (I): N 118.948 118.948 119.449 -0.501 RESID 33 (I): HA 3.746 3.746 4.000 -0.254 RESID 33 (I): C 178.767 178.767 177.147 1.620 RESID 33 (I): CA 63.749 63.749 61.878 1.871 RESID 33 (I): CB 37.561 37.561 37.497 0.064 RESID 33 (I): H 7.246 7.246 8.487 -1.241 RESID 34 (A): N 121.262 121.262 123.264 -2.002 RESID 34 (A): HA 3.853 3.853 4.148 -0.295 RESID 34 (A): C 179.674 179.674 180.089 -0.415 RESID 34 (A): CA 55.064 55.064 55.184 -0.120 RESID 34 (A): CB 18.662 18.662 18.450 0.213 RESID 34 (A): H 8.489 8.489 8.324 0.165 RESID 35 (N): N 116.229 116.229 116.012 0.217 RESID 35 (N): HA 4.564 4.564 4.631 -0.067 RESID 35 (N): CA 55.298 55.298 55.566 -0.268 RESID 35 (N): CB 38.224 38.224 38.482 -0.258 RESID 35 (N): H 8.400 8.400 8.151 0.249 RESID 36 (A): N 120.518 120.518 122.059 -1.541 RESID 36 (A): HA 4.215 4.215 4.312 -0.097 RESID 36 (A): C 178.811 178.811 179.198 -0.387 RESID 36 (A): CA 53.755 53.755 54.290 -0.535 RESID 36 (A): CB 19.006 19.006 19.231 -0.225 RESID 36 (A): H 7.513 7.513 7.494 0.019 RESID 37 (K): N 116.281 116.281 117.248 -0.967 RESID 37 (K): HA 4.329 4.329 4.483 -0.154 RESID 37 (K): C 175.870 175.870 177.045 -1.175 RESID 37 (K): CA 56.065 56.065 57.132 -1.067 RESID 37 (K): CB 33.971 33.971 33.118 0.853 RESID 37 (K): H 7.515 7.515 8.964 -1.449 RESID 38 (T): N 113.670 113.670 114.848 -1.178 RESID 38 (T): HA 4.266 4.266 4.394 -0.128 RESID 38 (T): CA 61.281 61.281 61.939 -0.658 RESID 38 (T): CB 69.124 69.124 69.912 -0.788 RESID 38 (T): H 7.989 7.989 7.752 0.237 RESID 39 (V): N 120.752 120.752 119.160 1.592 RESID 39 (V): HA 4.244 4.244 4.318 -0.074 RESID 39 (V): CA 62.307 62.307 63.266 -0.959 RESID 39 (V): CB 32.795 32.795 33.151 -0.356 RESID 39 (V): H 8.276 8.276 8.203 0.073 RESID 40 (E): N 124.272 124.272 118.080 6.192 RESID 40 (E): HA 4.559 4.559 4.569 -0.010 RESID 40 (E): C 175.489 175.489 174.830 0.659 RESID 40 (E): CA 55.265 55.265 56.361 -1.096 RESID 40 (E): CB 30.554 30.554 31.292 -0.738 RESID 40 (E): H 8.634 8.634 7.985 0.649 RESID 41 (G): N 107.742 107.742 109.270 -1.528 RESID 41 (G): C 172.197 172.197 173.165 -0.968 RESID 41 (G): CA 45.120 45.120 45.231 -0.111 RESID 41 (G): H 8.073 8.073 8.244 -0.171 RESID 42 (V): N 120.317 120.317 117.332 2.985 RESID 42 (V): HA 4.362 4.362 4.381 -0.019 RESID 42 (V): C 176.821 176.821 175.642 1.179 RESID 42 (V): CA 62.184 62.184 62.138 0.046 RESID 42 (V): CB 33.141 33.141 31.791 1.350 RESID 42 (V): H 8.181 8.181 8.697 -0.516 RESID 43 (W): N 131.015 131.015 130.789 0.226 RESID 43 (W): HA 5.254 5.254 4.984 0.270 RESID 43 (W): C 177.172 177.172 176.615 0.557 RESID 43 (W): CA 57.710 57.710 57.787 -0.077 RESID 43 (W): CB 29.747 29.747 30.696 -0.949 RESID 43 (W): H 9.414 9.414 8.562 0.852 RESID 44 (T): N 114.880 114.880 115.653 -0.773 RESID 44 (T): HA 4.780 4.780 4.706 0.074 RESID 44 (T): C 172.782 172.782 171.602 1.180 RESID 44 (T): CA 60.632 60.632 60.786 -0.154 RESID 44 (T): CB 72.470 72.470 71.483 0.987 RESID 44 (T): H 9.290 9.290 9.157 0.133 RESID 45 (Y): N 121.269 121.269 122.363 -1.094 RESID 45 (Y): HA 5.019 5.019 4.984 0.035 RESID 45 (Y): C 173.938 173.938 173.706 0.232 RESID 45 (Y): CA 56.660 56.660 55.972 0.688 RESID 45 (Y): CB 41.092 41.092 41.399 -0.307 RESID 45 (Y): H 8.683 8.683 8.306 0.377 RESID 46 (K): N 128.474 128.474 125.462 3.012 RESID 46 (K): HA 4.329 4.329 4.197 0.132 RESID 46 (K): C 175.460 175.460 175.315 0.145 RESID 46 (K): CA 53.937 53.937 54.594 -0.657 RESID 46 (K): CB 33.854 33.854 33.581 0.273 RESID 46 (K): H 7.335 7.335 8.319 -0.984 RESID 47 (D): N 126.611 126.611 123.952 2.659 RESID 47 (D): HA 4.007 4.007 4.216 -0.209 RESID 47 (D): C 179.557 179.557 177.833 1.724 RESID 47 (D): CA 57.247 57.247 55.441 1.806 RESID 47 (D): CB 42.242 42.242 41.075 1.167 RESID 47 (D): H 8.756 8.756 8.615 0.141 RESID 48 (E): N 118.380 118.380 119.998 -1.618 RESID 48 (E): HA 4.068 4.068 4.062 0.006 RESID 48 (E): C 177.392 177.392 176.800 0.592 RESID 48 (E): CA 59.787 59.787 58.792 0.994 RESID 48 (E): CB 28.749 28.749 29.615 -0.866 RESID 48 (E): H 9.789 9.789 8.216 1.573 RESID 49 (I): N 105.619 105.619 109.729 -4.110 RESID 49 (I): HA 4.582 4.582 4.335 0.247 RESID 49 (I): C 175.943 175.943 174.003 1.940 RESID 49 (I): CA 60.145 60.145 58.874 1.271 RESID 49 (I): CB 38.108 38.108 37.100 1.008 RESID 49 (I): H 6.363 6.363 7.799 -1.436 RESID 50 (K): N 124.337 124.337 118.699 5.638 RESID 50 (K): HA 4.214 4.214 3.952 0.262 RESID 50 (K): C 174.904 174.904 175.019 -0.115 RESID 50 (K): CA 55.770 55.770 57.145 -1.375 RESID 50 (K): CB 29.234 29.234 29.157 0.077 RESID 50 (K): H 7.842 7.842 7.597 0.245 RESID 51 (T): N 109.490 109.490 115.927 -6.437 RESID 51 (T): HA 5.672 5.672 5.135 0.537 RESID 51 (T): C 173.909 173.909 173.447 0.462 RESID 51 (T): CA 62.090 62.090 61.536 0.554 RESID 51 (T): CB 73.029 73.029 71.426 1.603 RESID 51 (T): H 7.018 7.018 7.782 -0.764 RESID 52 (F): N 130.891 130.891 127.426 3.465 RESID 52 (F): HA 5.573 5.573 5.290 0.283 RESID 52 (F): C 174.231 174.231 175.003 -0.772 RESID 52 (F): CA 57.059 57.059 57.779 -0.721 RESID 52 (F): CB 42.100 42.100 42.004 0.096 RESID 52 (F): H 10.230 10.230 9.381 0.849 RESID 53 (T): N 118.169 118.169 119.659 -1.490 RESID 53 (T): HA 5.175 5.175 4.998 0.177 RESID 53 (T): C 172.402 172.402 172.486 -0.084 RESID 53 (T): CA 61.362 61.362 61.252 0.110 RESID 53 (T): CB 70.678 70.678 72.140 -1.462 RESID 53 (T): H 9.127 9.127 9.293 -0.166 RESID 54 (V): N 124.916 124.916 123.989 0.927 RESID 54 (V): HA 4.444 4.444 4.829 -0.385 RESID 54 (V): C 173.821 173.821 174.289 -0.468 RESID 54 (V): CA 59.469 59.469 58.797 0.672 RESID 54 (V): CB 32.849 32.849 35.450 -2.601 RESID 54 (V): H 8.492 8.492 8.273 0.219 RESID 55 (T): N 122.431 122.431 121.095 1.336 RESID 55 (T): HA 4.827 4.827 4.768 0.059 RESID 55 (T): C 173.806 173.806 174.372 -0.566 RESID 55 (T): CA 60.881 60.881 60.719 0.162 RESID 55 (T): CB 71.267 71.267 70.791 0.476 RESID 55 (T): H 8.302 8.302 8.383 -0.081 N HA C CA CB H RESID 3 (Y): -0.318 0.289 -1.072 1.054 0.999 0.732 RESID 4 (K): 0.162 0.359 -1.150 -0.028 -0.690 0.526 RESID 5 (L): 0.956 -0.301 0.111 -0.244 -2.239 -0.253 RESID 6 (I): 1.780 -0.448 0.268 0.032 -1.975 0.542 RESID 7 (L): -2.038 -0.036 -1.345 -0.716 -1.249 0.117 RESID 8 (N): 3.916 0.033 0.809 -1.381 -3.414 0.528 RESID 9 (L): -4.131 -0.071 0.856 -1.102 -0.756 -0.640 RESID 10 (K): 0.255 0.064 3.008 0.685 0.660 0.509 RESID 11 (Q): -4.516 -0.079 0.054 0.021 -2.509 0.079 RESID 12 (A): -5.613 0.139 -1.772 -0.798 2.235 -1.070 RESID 13 (K): -0.536 -0.107 0.698 0.511 -1.913 0.179 RESID 14 (E): 3.467 0.097 -0.559 -0.796 -0.064 0.074 RESID 15 (E): -0.744 -0.008 0.148 -0.255 0.829 -0.050 RESID 16 (A): 1.311 0.127 -0.010 -0.841 1.042 0.906 RESID 17 (I): -0.225 0.189 0.670 -0.312 -0.137 0.201 RESID 18 (K): -0.985 -0.169 -1.951 0.012 3.228 0.644 RESID 19 (E): 4.122 0.495 -0.012 -2.468 -0.188 -0.070 RESID 20 (A): -1.206 0.420 2.227 -1.298 3.175 0.869 RESID 21 (V): -3.402 -0.153 0.624 -0.060 -0.867 0.245 RESID 22 (D): -7.766 0.235 -1.640 -1.285 3.106 -1.327 RESID 23 (A): -5.959 -0.962 0.750 -0.587 -1.443 0.553 RESID 24 (G): 1.914 ----- 0.988 0.109 ----- 0.277 RESID 25 (I): 2.112 -0.163 1.983 0.849 0.334 -0.829 RESID 26 (A): -0.317 -0.359 -1.897 0.594 -0.555 -0.482 RESID 27 (E): 0.283 -0.781 -1.385 1.086 0.559 0.537 RESID 28 (K): -3.236 -0.247 0.711 0.839 0.397 -0.167 RESID 29 (Y): 1.557 -0.266 -0.103 0.907 -0.503 -0.035 RESID 30 (F): -0.570 0.172 0.512 -2.929 -0.758 -0.346 RESID 31 (K): 0.950 -0.483 0.048 0.540 -0.361 0.334 RESID 32 (L): -3.858 -0.053 2.164 0.155 -0.470 -0.241 RESID 33 (I): -0.501 -0.254 1.620 1.871 0.064 -1.241 RESID 34 (A): -2.002 -0.295 -0.415 -0.120 0.213 0.165 RESID 35 (N): 0.217 -0.067 ----- -0.268 -0.258 0.249 RESID 36 (A): -1.541 -0.097 -0.387 -0.535 -0.225 0.019 RESID 37 (K): -0.967 -0.154 -1.175 -1.067 0.853 -1.449 RESID 38 (T): -1.178 -0.128 ----- -0.658 -0.788 0.237 RESID 39 (V): 1.592 -0.074 ----- -0.959 -0.356 0.073 RESID 40 (E): 6.192 -0.010 0.659 -1.096 -0.738 0.649 RESID 41 (G): -1.528 ----- -0.968 -0.111 ----- -0.171 RESID 42 (V): 2.985 -0.019 1.179 0.046 1.350 -0.516 RESID 43 (W): 0.226 0.270 0.557 -0.077 -0.949 0.852 RESID 44 (T): -0.773 0.074 1.180 -0.154 0.987 0.133 RESID 45 (Y): -1.094 0.035 0.232 0.688 -0.307 0.377 RESID 46 (K): 3.012 0.132 0.145 -0.657 0.273 -0.984 RESID 47 (D): 2.659 -0.209 1.724 1.806 1.167 0.141 RESID 48 (E): -1.618 0.006 0.592 0.994 -0.866 1.573 RESID 49 (I): -4.110 0.247 1.940 1.271 1.008 -1.436 RESID 50 (K): 5.638 0.262 -0.115 -1.375 0.077 0.245 RESID 51 (T): -6.437 0.537 0.462 0.554 1.603 -0.764 RESID 52 (F): 3.465 0.283 -0.772 -0.721 0.096 0.849 RESID 53 (T): -1.490 0.177 -0.084 0.110 -1.462 -0.166 RESID 54 (V): 0.927 -0.385 -0.468 0.672 -2.601 0.219 RESID 55 (T): 1.336 0.059 -0.566 0.162 0.476 -0.081 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 54 Average Difference: 0.160 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 52 Average Difference: 0.038 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 51 Average Difference: -0.158 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 54 Average Difference: 0.098 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 52 Average Difference: 0.094 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 54 Average Difference: -0.036 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 121.340 3.351 RESID 2 (T): HA 4.339 4.339 4.474 -0.135 RESID 2 (T): C 172.767 172.767 173.878 -1.111 RESID 2 (T): CA 63.395 63.395 63.299 0.096 RESID 2 (T): CB 68.565 68.565 68.829 -0.264 RESID 2 (T): H 8.893 8.893 8.648 0.245 RESID 3 (Y): N 127.529 127.529 126.795 0.734 RESID 3 (Y): HA 5.309 5.309 5.386 -0.077 RESID 3 (Y): C 174.699 174.699 175.681 -0.982 RESID 3 (Y): CA 57.699 57.699 55.926 1.773 RESID 3 (Y): CB 42.208 42.208 41.672 0.536 RESID 3 (Y): H 8.919 8.919 8.806 0.113 RESID 4 (K): N 121.034 121.034 120.792 0.242 RESID 4 (K): HA 5.407 5.407 5.211 0.196 RESID 4 (K): C 173.089 173.089 174.408 -1.319 RESID 4 (K): CA 54.996 54.996 55.294 -0.298 RESID 4 (K): CB 35.870 35.870 36.439 -0.569 RESID 4 (K): H 8.945 8.945 8.471 0.474 RESID 5 (L): N 126.040 126.040 124.637 1.403 RESID 5 (L): HA 5.033 5.033 5.332 -0.299 RESID 5 (L): C 174.919 174.919 174.680 0.239 RESID 5 (L): CA 52.306 52.306 52.359 -0.053 RESID 5 (L): CB 43.698 43.698 46.125 -2.427 RESID 5 (L): H 8.844 8.844 9.037 -0.193 RESID 6 (I): N 126.267 126.267 123.873 2.394 RESID 6 (I): HA 4.351 4.351 4.823 -0.472 RESID 6 (I): C 174.538 174.538 174.145 0.393 RESID 6 (I): CA 60.114 60.114 58.688 1.426 RESID 6 (I): CB 38.760 38.760 39.598 -0.838 RESID 6 (I): H 9.002 9.002 8.430 0.572 RESID 7 (L): N 126.130 126.130 128.117 -1.987 RESID 7 (L): HA 4.427 4.427 4.467 -0.040 RESID 7 (L): C 174.348 174.348 175.230 -0.882 RESID 7 (L): CA 53.515 53.515 54.105 -0.590 RESID 7 (L): CB 41.286 41.286 42.800 -1.514 RESID 7 (L): H 8.803 8.803 8.882 -0.079 RESID 8 (N): N 125.459 125.459 120.619 4.840 RESID 8 (N): HA 5.036 5.036 5.279 -0.243 RESID 8 (N): C 174.523 174.523 174.425 0.098 RESID 8 (N): CA 51.478 51.478 52.917 -1.439 RESID 8 (N): CB 37.826 37.826 41.019 -3.193 RESID 8 (N): H 8.927 8.927 8.379 0.548 RESID 9 (L): N 121.439 121.439 119.482 1.957 RESID 9 (L): HA 4.627 4.627 4.844 -0.217 RESID 9 (L): C 177.304 177.304 176.875 0.429 RESID 9 (L): CA 53.238 53.238 53.725 -0.487 RESID 9 (L): CB 41.412 41.412 42.180 -0.768 RESID 9 (L): H 7.561 7.561 7.884 -0.323 RESID 10 (K): N 120.764 120.764 118.283 2.481 RESID 10 (K): HA 3.895 3.895 4.019 -0.124 RESID 10 (K): C 179.513 179.513 175.193 4.320 RESID 10 (K): CA 59.572 59.572 57.160 2.412 RESID 10 (K): CB 31.798 31.798 31.434 0.364 RESID 10 (K): H 9.118 9.118 8.252 0.866 RESID 11 (Q): N 113.281 113.281 116.620 -3.339 RESID 11 (Q): HA 4.319 4.319 4.374 -0.055 RESID 11 (Q): C 175.431 175.431 174.187 1.244 RESID 11 (Q): CA 55.830 55.830 56.113 -0.283 RESID 11 (Q): CB 29.193 29.193 30.232 -1.039 RESID 11 (Q): H 8.502 8.502 8.023 0.479 RESID 12 (A): N 119.764 119.764 121.993 -2.229 RESID 12 (A): HA 4.346 4.346 4.694 -0.348 RESID 12 (A): C 174.319 174.319 175.100 -0.781 RESID 12 (A): CA 52.243 52.243 51.122 1.121 RESID 12 (A): CB 21.442 21.442 20.597 0.845 RESID 12 (A): H 7.012 7.012 7.905 -0.893 RESID 13 (K): N 120.817 120.817 119.684 1.133 RESID 13 (K): HA 5.265 5.265 5.358 -0.093 RESID 13 (K): C 176.367 176.367 175.299 1.068 RESID 13 (K): CA 55.065 55.065 54.680 0.385 RESID 13 (K): CB 33.613 33.613 34.168 -0.555 RESID 13 (K): H 8.243 8.243 8.227 0.016 RESID 14 (E): N 123.440 123.440 124.636 -1.196 RESID 14 (E): HA 4.749 4.749 4.681 0.068 RESID 14 (E): C 174.011 174.011 174.960 -0.949 RESID 14 (E): CA 54.677 54.677 54.508 0.168 RESID 14 (E): CB 34.283 34.283 33.704 0.579 RESID 14 (E): H 8.546 8.546 8.323 0.223 RESID 15 (E): N 119.930 119.930 120.246 -0.316 RESID 15 (E): HA 5.497 5.497 5.547 -0.050 RESID 15 (E): C 175.460 175.460 175.302 0.158 RESID 15 (E): CA 54.509 54.509 54.576 -0.067 RESID 15 (E): CB 34.081 34.081 33.454 0.627 RESID 15 (E): H 8.597 8.597 8.605 -0.008 RESID 16 (A): N 124.293 124.293 122.222 2.071 RESID 16 (A): HA 4.861 4.861 4.627 0.234 RESID 16 (A): C 174.919 174.919 174.982 -0.063 RESID 16 (A): CA 51.036 51.036 51.554 -0.518 RESID 16 (A): CB 22.555 22.555 21.858 0.697 RESID 16 (A): H 8.985 8.985 8.203 0.782 RESID 17 (I): N 116.494 116.494 117.635 -1.141 RESID 17 (I): HA 5.548 5.548 5.579 -0.031 RESID 17 (I): C 175.694 175.694 175.036 0.658 RESID 17 (I): CA 59.573 59.573 59.186 0.387 RESID 17 (I): CB 42.149 42.149 41.881 0.268 RESID 17 (I): H 8.591 8.591 8.383 0.208 RESID 18 (K): N 123.297 123.297 124.851 -1.554 RESID 18 (K): HA 4.385 4.385 4.595 -0.210 RESID 18 (K): C 173.792 173.792 175.334 -1.542 RESID 18 (K): CA 54.872 54.872 54.513 0.359 RESID 18 (K): CB 37.071 37.071 34.657 2.414 RESID 18 (K): H 9.090 9.090 8.456 0.634 RESID 19 (E): N 129.931 129.931 124.126 5.805 RESID 19 (E): HA 5.048 5.048 5.143 -0.095 RESID 19 (E): C 175.972 175.972 175.421 0.551 RESID 19 (E): CA 54.989 54.989 55.714 -0.725 RESID 19 (E): CB 29.279 29.279 30.536 -1.257 RESID 19 (E): H 8.763 8.763 8.750 0.013 RESID 20 (A): N 127.472 127.472 127.971 -0.499 RESID 20 (A): HA 4.797 4.797 4.505 0.292 RESID 20 (A): C 177.714 177.714 176.310 1.404 RESID 20 (A): CA 50.658 50.658 51.482 -0.824 RESID 20 (A): CB 23.421 23.421 20.992 2.429 RESID 20 (A): H 9.331 9.331 8.025 1.306 RESID 21 (V): N 115.345 115.345 118.584 -3.239 RESID 21 (V): HA 4.157 4.157 4.071 0.086 RESID 21 (V): C 176.075 176.075 175.606 0.469 RESID 21 (V): CA 63.479 63.479 64.876 -1.397 RESID 21 (V): CB 31.962 31.962 32.050 -0.088 RESID 21 (V): H 8.511 8.511 8.444 0.067 RESID 22 (D): N 114.505 114.505 117.377 -2.872 RESID 22 (D): HA 4.838 4.838 4.730 0.108 RESID 22 (D): C 174.889 174.889 176.262 -1.373 RESID 22 (D): CA 52.694 52.694 53.374 -0.680 RESID 22 (D): CB 42.898 42.898 42.942 -0.044 RESID 22 (D): H 7.085 7.085 7.701 -0.616 RESID 23 (A): N 121.563 121.563 121.351 0.212 RESID 23 (A): HA 3.046 3.046 4.437 -1.391 RESID 23 (A): C 179.499 179.499 178.615 0.884 RESID 23 (A): CA 54.523 54.523 53.827 0.696 RESID 23 (A): CB 17.516 17.516 19.752 -2.236 RESID 23 (A): H 8.509 8.509 8.400 0.109 RESID 24 (G): N 108.327 108.327 108.362 -0.035 RESID 24 (G): C 177.289 177.289 175.818 1.471 RESID 24 (G): CA 46.771 46.771 47.228 -0.457 RESID 24 (G): H 8.475 8.475 8.738 -0.263 RESID 25 (I): N 123.383 123.383 121.732 1.651 RESID 25 (I): HA 3.593 3.593 3.712 -0.119 RESID 25 (I): C 179.565 179.565 177.985 1.580 RESID 25 (I): CA 63.226 63.226 62.807 0.419 RESID 25 (I): CB 37.214 37.214 36.937 0.277 RESID 25 (I): H 7.679 7.679 7.854 -0.175 RESID 26 (A): N 121.602 121.602 121.634 -0.032 RESID 26 (A): HA 3.211 3.211 3.530 -0.319 RESID 26 (A): C 176.923 176.923 178.845 -1.922 RESID 26 (A): CA 55.334 55.334 54.786 0.548 RESID 26 (A): CB 17.151 17.151 17.569 -0.418 RESID 26 (A): H 6.773 6.773 7.343 -0.570 RESID 27 (E): N 117.669 117.669 117.666 0.003 RESID 27 (E): HA 2.800 2.800 3.454 -0.654 RESID 27 (E): C 177.392 177.392 178.858 -1.466 RESID 27 (E): CA 60.080 60.080 59.028 1.052 RESID 27 (E): CB 29.227 29.227 28.600 0.627 RESID 27 (E): H 8.453 8.453 7.832 0.621 RESID 28 (K): N 116.180 116.180 119.598 -3.418 RESID 28 (K): HA 3.635 3.635 3.877 -0.242 RESID 28 (K): C 179.089 179.089 179.137 -0.048 RESID 28 (K): CA 59.669 59.669 59.051 0.618 RESID 28 (K): CB 32.317 32.317 32.056 0.261 RESID 28 (K): H 7.206 7.206 7.325 -0.119 RESID 29 (Y): N 119.446 119.446 119.652 -0.206 RESID 29 (Y): HA 4.151 4.151 4.294 -0.143 RESID 29 (Y): C 177.699 177.699 178.174 -0.475 RESID 29 (Y): CA 60.943 60.943 60.275 0.668 RESID 29 (Y): CB 37.999 37.999 38.254 -0.255 RESID 29 (Y): H 6.970 6.970 7.187 -0.217 RESID 30 (F): N 118.833 118.833 118.737 0.096 RESID 30 (F): HA 4.484 4.484 4.325 0.159 RESID 30 (F): C 178.665 178.665 178.120 0.545 RESID 30 (F): CA 57.095 57.095 59.839 -2.744 RESID 30 (F): CB 37.691 37.691 38.415 -0.724 RESID 30 (F): H 8.697 8.697 9.126 -0.429 RESID 31 (K): N 121.569 121.569 120.189 1.380 RESID 31 (K): HA 4.023 4.023 4.728 -0.705 RESID 31 (K): C 178.943 178.943 178.796 0.147 RESID 31 (K): CA 59.745 59.745 58.861 0.884 RESID 31 (K): CB 31.669 31.669 32.231 -0.562 RESID 31 (K): H 8.823 8.823 8.410 0.413 RESID 32 (L): N 118.752 118.752 123.094 -4.342 RESID 32 (L): HA 4.059 4.059 4.075 -0.016 RESID 32 (L): C 180.904 180.904 178.794 2.110 RESID 32 (L): CA 57.861 57.861 58.004 -0.143 RESID 32 (L): CB 41.272 41.272 41.862 -0.590 RESID 32 (L): H 7.066 7.066 7.956 -0.890 RESID 33 (I): N 118.948 118.948 119.020 -0.072 RESID 33 (I): HA 3.746 3.746 4.022 -0.276 RESID 33 (I): C 178.767 178.767 177.055 1.712 RESID 33 (I): CA 63.749 63.749 61.776 1.973 RESID 33 (I): CB 37.561 37.561 37.625 -0.064 RESID 33 (I): H 7.246 7.246 8.177 -0.931 RESID 34 (A): N 121.262 121.262 122.802 -1.540 RESID 34 (A): HA 3.853 3.853 4.018 -0.165 RESID 34 (A): C 179.674 179.674 179.531 0.143 RESID 34 (A): CA 55.064 55.064 55.600 -0.536 RESID 34 (A): CB 18.662 18.662 18.266 0.396 RESID 34 (A): H 8.489 8.489 8.028 0.461 RESID 35 (N): N 116.229 116.229 115.892 0.337 RESID 35 (N): HA 4.564 4.564 4.788 -0.224 RESID 35 (N): CA 55.298 55.298 55.146 0.152 RESID 35 (N): CB 38.224 38.224 38.767 -0.543 RESID 35 (N): H 8.400 8.400 8.389 0.011 RESID 36 (A): N 120.518 120.518 121.246 -0.728 RESID 36 (A): HA 4.215 4.215 4.292 -0.077 RESID 36 (A): C 178.811 178.811 178.814 -0.003 RESID 36 (A): CA 53.755 53.755 53.935 -0.180 RESID 36 (A): CB 19.006 19.006 19.149 -0.143 RESID 36 (A): H 7.513 7.513 7.475 0.038 RESID 37 (K): N 116.281 116.281 118.126 -1.845 RESID 37 (K): HA 4.329 4.329 4.182 0.147 RESID 37 (K): C 175.870 175.870 177.475 -1.605 RESID 37 (K): CA 56.065 56.065 58.474 -2.409 RESID 37 (K): CB 33.971 33.971 33.218 0.753 RESID 37 (K): H 7.515 7.515 8.618 -1.103 RESID 38 (T): N 113.670 113.670 108.231 5.439 RESID 38 (T): HA 4.266 4.266 4.592 -0.326 RESID 38 (T): CA 61.281 61.281 60.756 0.525 RESID 38 (T): CB 69.124 69.124 71.605 -2.481 RESID 38 (T): H 7.989 7.989 8.026 -0.037 RESID 39 (V): N 120.752 120.752 115.652 5.100 RESID 39 (V): HA 4.244 4.244 4.650 -0.406 RESID 39 (V): CA 62.307 62.307 61.057 1.250 RESID 39 (V): CB 32.795 32.795 30.775 2.020 RESID 39 (V): H 8.276 8.276 8.395 -0.119 RESID 40 (E): N 124.272 124.272 119.590 4.682 RESID 40 (E): HA 4.559 4.559 4.532 0.027 RESID 40 (E): C 175.489 175.489 174.589 0.900 RESID 40 (E): CA 55.265 55.265 55.662 -0.397 RESID 40 (E): CB 30.554 30.554 32.299 -1.745 RESID 40 (E): H 8.634 8.634 8.188 0.446 RESID 41 (G): N 107.742 107.742 107.811 -0.069 RESID 41 (G): C 172.197 172.197 173.403 -1.206 RESID 41 (G): CA 45.120 45.120 45.152 -0.032 RESID 41 (G): H 8.073 8.073 8.203 -0.130 RESID 42 (V): N 120.317 120.317 116.835 3.482 RESID 42 (V): HA 4.362 4.362 4.425 -0.063 RESID 42 (V): C 176.821 176.821 175.320 1.501 RESID 42 (V): CA 62.184 62.184 61.367 0.817 RESID 42 (V): CB 33.141 33.141 31.761 1.380 RESID 42 (V): H 8.181 8.181 8.803 -0.622 RESID 43 (W): N 131.015 131.015 130.686 0.329 RESID 43 (W): HA 5.254 5.254 4.806 0.448 RESID 43 (W): C 177.172 177.172 176.438 0.734 RESID 43 (W): CA 57.710 57.710 57.775 -0.065 RESID 43 (W): CB 29.747 29.747 30.573 -0.826 RESID 43 (W): H 9.414 9.414 8.741 0.673 RESID 44 (T): N 114.880 114.880 116.226 -1.346 RESID 44 (T): HA 4.780 4.780 4.670 0.110 RESID 44 (T): C 172.782 172.782 171.540 1.242 RESID 44 (T): CA 60.632 60.632 60.752 -0.120 RESID 44 (T): CB 72.470 72.470 71.466 1.004 RESID 44 (T): H 9.290 9.290 9.059 0.231 RESID 45 (Y): N 121.269 121.269 122.149 -0.880 RESID 45 (Y): HA 5.019 5.019 4.893 0.126 RESID 45 (Y): C 173.938 173.938 173.637 0.301 RESID 45 (Y): CA 56.660 56.660 55.992 0.668 RESID 45 (Y): CB 41.092 41.092 41.266 -0.174 RESID 45 (Y): H 8.683 8.683 8.287 0.395 RESID 46 (K): N 128.474 128.474 124.940 3.534 RESID 46 (K): HA 4.329 4.329 4.203 0.126 RESID 46 (K): C 175.460 175.460 175.121 0.339 RESID 46 (K): CA 53.937 53.937 54.482 -0.545 RESID 46 (K): CB 33.854 33.854 33.967 -0.113 RESID 46 (K): H 7.335 7.335 8.452 -1.117 RESID 47 (D): N 126.611 126.611 123.816 2.795 RESID 47 (D): HA 4.007 4.007 4.269 -0.262 RESID 47 (D): C 179.557 179.557 177.560 1.997 RESID 47 (D): CA 57.247 57.247 55.354 1.893 RESID 47 (D): CB 42.242 42.242 41.133 1.109 RESID 47 (D): H 8.756 8.756 8.578 0.178 RESID 48 (E): N 118.380 118.380 119.191 -0.811 RESID 48 (E): HA 4.068 4.068 4.079 -0.011 RESID 48 (E): C 177.392 177.392 176.349 1.043 RESID 48 (E): CA 59.787 59.787 58.560 1.227 RESID 48 (E): CB 28.749 28.749 29.766 -1.017 RESID 48 (E): H 9.789 9.789 8.327 1.462 RESID 49 (I): N 105.619 105.619 108.708 -3.089 RESID 49 (I): HA 4.582 4.582 4.270 0.312 RESID 49 (I): C 175.943 175.943 173.732 2.211 RESID 49 (I): CA 60.145 60.145 59.574 0.571 RESID 49 (I): CB 38.108 38.108 37.922 0.186 RESID 49 (I): H 6.363 6.363 7.611 -1.248 RESID 50 (K): N 124.337 124.337 118.437 5.900 RESID 50 (K): HA 4.214 4.214 4.014 0.200 RESID 50 (K): C 174.904 174.904 175.009 -0.105 RESID 50 (K): CA 55.770 55.770 56.957 -1.187 RESID 50 (K): CB 29.234 29.234 29.669 -0.435 RESID 50 (K): H 7.842 7.842 7.924 -0.082 RESID 51 (T): N 109.490 109.490 115.971 -6.481 RESID 51 (T): HA 5.672 5.672 5.175 0.497 RESID 51 (T): C 173.909 173.909 173.564 0.345 RESID 51 (T): CA 62.090 62.090 62.189 -0.099 RESID 51 (T): CB 73.029 73.029 71.978 1.051 RESID 51 (T): H 7.018 7.018 7.952 -0.934 RESID 52 (F): N 130.891 130.891 127.322 3.569 RESID 52 (F): HA 5.573 5.573 5.259 0.314 RESID 52 (F): C 174.231 174.231 175.272 -1.041 RESID 52 (F): CA 57.059 57.059 57.809 -0.750 RESID 52 (F): CB 42.100 42.100 42.119 -0.019 RESID 52 (F): H 10.230 10.230 9.331 0.899 RESID 53 (T): N 118.169 118.169 119.580 -1.411 RESID 53 (T): HA 5.175 5.175 4.944 0.231 RESID 53 (T): C 172.402 172.402 172.520 -0.118 RESID 53 (T): CA 61.362 61.362 61.675 -0.313 RESID 53 (T): CB 70.678 70.678 72.077 -1.399 RESID 53 (T): H 9.127 9.127 9.267 -0.140 RESID 54 (V): N 124.916 124.916 125.957 -1.041 RESID 54 (V): HA 4.444 4.444 4.822 -0.378 RESID 54 (V): C 173.821 173.821 174.111 -0.290 RESID 54 (V): CA 59.469 59.469 59.385 0.084 RESID 54 (V): CB 32.849 32.849 34.618 -1.769 RESID 54 (V): H 8.492 8.492 8.545 -0.053 RESID 55 (T): N 122.431 122.431 123.200 -0.769 RESID 55 (T): HA 4.827 4.827 4.713 0.114 RESID 55 (T): C 173.806 173.806 173.981 -0.175 RESID 55 (T): CA 60.881 60.881 61.502 -0.621 RESID 55 (T): CB 71.267 71.267 70.152 1.115 RESID 55 (T): H 8.302 8.302 8.697 -0.395 N HA C CA CB H RESID 3 (Y): 0.734 -0.077 -0.982 1.773 0.536 0.113 RESID 4 (K): 0.242 0.196 -1.319 -0.298 -0.569 0.474 RESID 5 (L): 1.403 -0.299 0.239 -0.053 -2.427 -0.193 RESID 6 (I): 2.394 -0.472 0.393 1.426 -0.838 0.572 RESID 7 (L): -1.987 -0.040 -0.882 -0.590 -1.514 -0.079 RESID 8 (N): 4.840 -0.243 0.098 -1.439 -3.193 0.548 RESID 9 (L): 1.957 -0.217 0.429 -0.487 -0.768 -0.323 RESID 10 (K): 2.481 -0.124 4.320 2.412 0.364 0.866 RESID 11 (Q): -3.339 -0.055 1.244 -0.283 -1.039 0.479 RESID 12 (A): -2.229 -0.348 -0.781 1.121 0.845 -0.893 RESID 13 (K): 1.133 -0.093 1.068 0.385 -0.555 0.016 RESID 14 (E): -1.196 0.068 -0.949 0.168 0.579 0.223 RESID 15 (E): -0.316 -0.050 0.158 -0.067 0.627 -0.008 RESID 16 (A): 2.071 0.234 -0.063 -0.518 0.697 0.782 RESID 17 (I): -1.141 -0.031 0.658 0.387 0.268 0.208 RESID 18 (K): -1.554 -0.210 -1.542 0.359 2.414 0.634 RESID 19 (E): 5.805 -0.095 0.551 -0.725 -1.257 0.013 RESID 20 (A): -0.499 0.292 1.404 -0.824 2.429 1.306 RESID 21 (V): -3.239 0.086 0.469 -1.397 -0.088 0.067 RESID 22 (D): -2.872 0.108 -1.373 -0.680 -0.044 -0.616 RESID 23 (A): 0.212 -1.391 0.884 0.696 -2.236 0.109 RESID 24 (G): -0.035 ----- 1.471 -0.457 ----- -0.263 RESID 25 (I): 1.651 -0.119 1.580 0.419 0.277 -0.175 RESID 26 (A): -0.032 -0.319 -1.922 0.548 -0.418 -0.570 RESID 27 (E): 0.003 -0.654 -1.466 1.052 0.627 0.621 RESID 28 (K): -3.418 -0.242 -0.048 0.618 0.261 -0.119 RESID 29 (Y): -0.206 -0.143 -0.475 0.668 -0.255 -0.217 RESID 30 (F): 0.096 0.159 0.545 -2.744 -0.724 -0.429 RESID 31 (K): 1.380 -0.705 0.147 0.884 -0.562 0.413 RESID 32 (L): -4.342 -0.016 2.110 -0.143 -0.590 -0.890 RESID 33 (I): -0.072 -0.276 1.712 1.973 -0.064 -0.931 RESID 34 (A): -1.540 -0.165 0.143 -0.536 0.396 0.461 RESID 35 (N): 0.337 -0.224 ----- 0.152 -0.543 0.011 RESID 36 (A): -0.728 -0.077 -0.003 -0.180 -0.143 0.038 RESID 37 (K): -1.845 0.147 -1.605 -2.409 0.753 -1.103 RESID 38 (T): 5.439 -0.326 ----- 0.525 -2.481 -0.037 RESID 39 (V): 5.100 -0.406 ----- 1.250 2.020 -0.119 RESID 40 (E): 4.682 0.027 0.900 -0.397 -1.745 0.446 RESID 41 (G): -0.069 ----- -1.206 -0.032 ----- -0.130 RESID 42 (V): 3.482 -0.063 1.501 0.817 1.380 -0.622 RESID 43 (W): 0.329 0.448 0.734 -0.065 -0.826 0.673 RESID 44 (T): -1.346 0.110 1.242 -0.120 1.004 0.231 RESID 45 (Y): -0.880 0.126 0.301 0.668 -0.174 0.395 RESID 46 (K): 3.534 0.126 0.339 -0.545 -0.113 -1.117 RESID 47 (D): 2.795 -0.262 1.997 1.893 1.109 0.178 RESID 48 (E): -0.811 -0.011 1.043 1.227 -1.017 1.462 RESID 49 (I): -3.089 0.312 2.211 0.571 0.186 -1.248 RESID 50 (K): 5.900 0.200 -0.105 -1.187 -0.435 -0.082 RESID 51 (T): -6.481 0.497 0.345 -0.099 1.051 -0.934 RESID 52 (F): 3.569 0.314 -1.041 -0.750 -0.019 0.899 RESID 53 (T): -1.411 0.231 -0.118 -0.313 -1.399 -0.140 RESID 54 (V): -1.041 -0.378 -0.290 0.084 -1.769 -0.053 RESID 55 (T): -0.769 0.114 -0.175 -0.621 1.115 -0.395 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 54 Average Difference: -0.341 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 52 Average Difference: 0.086 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 51 Average Difference: -0.251 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 54 Average Difference: -0.078 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 52 Average Difference: 0.176 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 54 Average Difference: -0.015 +/- 0.591 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.691 124.691 119.606 5.085 RESID 2 (T): HA 4.339 4.339 4.539 -0.200 RESID 2 (T): C 172.767 172.767 173.799 -1.032 RESID 2 (T): CA 63.395 63.395 63.053 0.342 RESID 2 (T): CB 68.565 68.565 68.981 -0.416 RESID 2 (T): H 8.893 8.893 8.245 0.648 RESID 3 (Y): N 127.529 127.529 127.089 0.440 RESID 3 (Y): HA 5.309 5.309 5.325 -0.016 RESID 3 (Y): C 174.699 174.699 176.094 -1.395 RESID 3 (Y): CA 57.699 57.699 55.918 1.781 RESID 3 (Y): CB 42.208 42.208 42.055 0.153 RESID 3 (Y): H 8.919 8.919 8.662 0.257 RESID 4 (K): N 121.034 121.034 121.282 -0.248 RESID 4 (K): HA 5.407 5.407 5.120 0.287 RESID 4 (K): C 173.089 173.089 174.258 -1.169 RESID 4 (K): CA 54.996 54.996 55.286 -0.290 RESID 4 (K): CB 35.870 35.870 36.840 -0.970 RESID 4 (K): H 8.945 8.945 8.461 0.483 RESID 5 (L): N 126.040 126.040 124.484 1.556 RESID 5 (L): HA 5.033 5.033 5.375 -0.342 RESID 5 (L): C 174.919 174.919 174.721 0.198 RESID 5 (L): CA 52.306 52.306 52.440 -0.134 RESID 5 (L): CB 43.698 43.698 46.183 -2.485 RESID 5 (L): H 8.844 8.844 9.036 -0.192 RESID 6 (I): N 126.267 126.267 123.859 2.408 RESID 6 (I): HA 4.351 4.351 4.900 -0.549 RESID 6 (I): C 174.538 174.538 174.210 0.328 RESID 6 (I): CA 60.114 60.114 58.792 1.322 RESID 6 (I): CB 38.760 38.760 39.940 -1.180 RESID 6 (I): H 9.002 9.002 8.367 0.635 RESID 7 (L): N 126.130 126.130 127.996 -1.866 RESID 7 (L): HA 4.427 4.427 4.391 0.036 RESID 7 (L): C 174.348 174.348 175.340 -0.992 RESID 7 (L): CA 53.515 53.515 54.300 -0.785 RESID 7 (L): CB 41.286 41.286 42.596 -1.310 RESID 7 (L): H 8.803 8.803 8.594 0.209 RESID 8 (N): N 125.459 125.459 121.593 3.866 RESID 8 (N): HA 5.036 5.036 5.073 -0.037 RESID 8 (N): C 174.523 174.523 174.494 0.029 RESID 8 (N): CA 51.478 51.478 52.765 -1.287 RESID 8 (N): CB 37.826 37.826 40.213 -2.387 RESID 8 (N): H 8.927 8.927 8.254 0.673 RESID 9 (L): N 121.439 121.439 123.053 -1.614 RESID 9 (L): HA 4.627 4.627 4.156 0.471 RESID 9 (L): C 177.304 177.304 178.267 -0.963 RESID 9 (L): CA 53.238 53.238 58.220 -4.982 RESID 9 (L): CB 41.412 41.412 41.580 -0.168 RESID 9 (L): H 7.561 7.561 8.435 -0.874 RESID 10 (K): N 120.764 120.764 118.429 2.335 RESID 10 (K): HA 3.895 3.895 4.371 -0.476 RESID 10 (K): C 179.513 179.513 178.565 0.948 RESID 10 (K): CA 59.572 59.572 57.649 1.923 RESID 10 (K): CB 31.798 31.798 32.962 -1.164 RESID 10 (K): H 9.118 9.118 8.248 0.870 RESID 11 (Q): N 113.281 113.281 118.066 -4.785 RESID 11 (Q): HA 4.319 4.319 4.505 -0.186 RESID 11 (Q): C 175.431 175.431 174.894 0.537 RESID 11 (Q): CA 55.830 55.830 55.944 -0.114 RESID 11 (Q): CB 29.193 29.193 30.239 -1.046 RESID 11 (Q): H 8.502 8.502 8.226 0.276 RESID 12 (A): N 119.764 119.764 124.949 -5.185 RESID 12 (A): HA 4.346 4.346 4.286 0.060 RESID 12 (A): C 174.319 174.319 176.141 -1.822 RESID 12 (A): CA 52.243 52.243 52.583 -0.340 RESID 12 (A): CB 21.442 21.442 19.433 2.009 RESID 12 (A): H 7.012 7.012 7.950 -0.938 RESID 13 (K): N 120.817 120.817 118.545 2.272 RESID 13 (K): HA 5.265 5.265 5.448 -0.183 RESID 13 (K): C 176.367 176.367 175.526 0.841 RESID 13 (K): CA 55.065 55.065 54.639 0.426 RESID 13 (K): CB 33.613 33.613 34.936 -1.323 RESID 13 (K): H 8.243 8.243 8.115 0.128 RESID 14 (E): N 123.440 123.440 120.528 2.912 RESID 14 (E): HA 4.749 4.749 4.652 0.097 RESID 14 (E): C 174.011 174.011 174.686 -0.675 RESID 14 (E): CA 54.677 54.677 55.451 -0.774 RESID 14 (E): CB 34.283 34.283 34.282 0.001 RESID 14 (E): H 8.546 8.546 8.428 0.118 RESID 15 (E): N 119.930 119.930 120.226 -0.296 RESID 15 (E): HA 5.497 5.497 5.479 0.018 RESID 15 (E): C 175.460 175.460 175.601 -0.141 RESID 15 (E): CA 54.509 54.509 54.339 0.170 RESID 15 (E): CB 34.081 34.081 33.259 0.822 RESID 15 (E): H 8.597 8.597 8.549 0.048 RESID 16 (A): N 124.293 124.293 122.364 1.929 RESID 16 (A): HA 4.861 4.861 4.801 0.060 RESID 16 (A): C 174.919 174.919 174.605 0.314 RESID 16 (A): CA 51.036 51.036 52.183 -1.147 RESID 16 (A): CB 22.555 22.555 21.960 0.595 RESID 16 (A): H 8.985 8.985 8.266 0.719 RESID 17 (I): N 116.494 116.494 116.604 -0.110 RESID 17 (I): HA 5.548 5.548 5.406 0.142 RESID 17 (I): C 175.694 175.694 174.853 0.841 RESID 17 (I): CA 59.573 59.573 59.680 -0.107 RESID 17 (I): CB 42.149 42.149 42.306 -0.157 RESID 17 (I): H 8.591 8.591 8.372 0.219 RESID 18 (K): N 123.297 123.297 123.552 -0.255 RESID 18 (K): HA 4.385 4.385 4.653 -0.268 RESID 18 (K): C 173.792 173.792 175.281 -1.489 RESID 18 (K): CA 54.872 54.872 54.852 0.020 RESID 18 (K): CB 37.071 37.071 34.692 2.379 RESID 18 (K): H 9.090 9.090 8.500 0.590 RESID 19 (E): N 129.931 129.931 125.051 4.880 RESID 19 (E): HA 5.048 5.048 5.176 -0.128 RESID 19 (E): C 175.972 175.972 175.764 0.208 RESID 19 (E): CA 54.989 54.989 56.475 -1.486 RESID 19 (E): CB 29.279 29.279 30.059 -0.780 RESID 19 (E): H 8.763 8.763 8.792 -0.029 RESID 20 (A): N 127.472 127.472 128.360 -0.888 RESID 20 (A): HA 4.797 4.797 4.403 0.394 RESID 20 (A): C 177.714 177.714 175.616 2.098 RESID 20 (A): CA 50.658 50.658 51.853 -1.195 RESID 20 (A): CB 23.421 23.421 20.579 2.842 RESID 20 (A): H 9.331 9.331 8.742 0.589 RESID 21 (V): N 115.345 115.345 117.934 -2.589 RESID 21 (V): HA 4.157 4.157 4.254 -0.097 RESID 21 (V): C 176.075 176.075 175.070 1.005 RESID 21 (V): CA 63.479 63.479 63.439 0.040 RESID 21 (V): CB 31.962 31.962 32.526 -0.564 RESID 21 (V): H 8.511 8.511 8.508 0.003 RESID 22 (D): N 114.505 114.505 121.984 -7.479 RESID 22 (D): HA 4.838 4.838 4.632 0.206 RESID 22 (D): C 174.889 174.889 176.493 -1.604 RESID 22 (D): CA 52.694 52.694 53.917 -1.224 RESID 22 (D): CB 42.898 42.898 39.247 3.651 RESID 22 (D): H 7.085 7.085 8.338 -1.253 RESID 23 (A): N 121.563 121.563 128.133 -6.570 RESID 23 (A): HA 3.046 3.046 3.914 -0.868 RESID 23 (A): C 179.499 179.499 178.717 0.782 RESID 23 (A): CA 54.523 54.523 55.347 -0.824 RESID 23 (A): CB 17.516 17.516 19.075 -1.559 RESID 23 (A): H 8.509 8.509 7.883 0.625 RESID 24 (G): N 108.327 108.327 105.721 2.606 RESID 24 (G): C 177.289 177.289 176.304 0.985 RESID 24 (G): CA 46.771 46.771 46.696 0.076 RESID 24 (G): H 8.475 8.475 8.316 0.159 RESID 25 (I): N 123.383 123.383 121.357 2.026 RESID 25 (I): HA 3.593 3.593 3.730 -0.137 RESID 25 (I): C 179.565 179.565 177.427 2.138 RESID 25 (I): CA 63.226 63.226 62.351 0.875 RESID 25 (I): CB 37.214 37.214 36.684 0.530 RESID 25 (I): H 7.679 7.679 8.354 -0.675 RESID 26 (A): N 121.602 121.602 122.038 -0.436 RESID 26 (A): HA 3.211 3.211 3.562 -0.351 RESID 26 (A): C 176.923 176.923 178.681 -1.758 RESID 26 (A): CA 55.334 55.334 54.833 0.501 RESID 26 (A): CB 17.151 17.151 17.717 -0.566 RESID 26 (A): H 6.773 6.773 7.357 -0.584 RESID 27 (E): N 117.669 117.669 117.393 0.276 RESID 27 (E): HA 2.800 2.800 3.549 -0.749 RESID 27 (E): C 177.392 177.392 178.752 -1.360 RESID 27 (E): CA 60.080 60.080 59.005 1.075 RESID 27 (E): CB 29.227 29.227 28.486 0.741 RESID 27 (E): H 8.453 8.453 7.789 0.664 RESID 28 (K): N 116.180 116.180 119.144 -2.964 RESID 28 (K): HA 3.635 3.635 3.859 -0.224 RESID 28 (K): C 179.089 179.089 178.976 0.113 RESID 28 (K): CA 59.669 59.669 58.799 0.870 RESID 28 (K): CB 32.317 32.317 31.869 0.448 RESID 28 (K): H 7.206 7.206 7.364 -0.158 RESID 29 (Y): N 119.446 119.446 119.694 -0.248 RESID 29 (Y): HA 4.151 4.151 4.294 -0.143 RESID 29 (Y): C 177.699 177.699 178.152 -0.453 RESID 29 (Y): CA 60.943 60.943 60.216 0.727 RESID 29 (Y): CB 37.999 37.999 38.299 -0.300 RESID 29 (Y): H 6.970 6.970 7.301 -0.331 RESID 30 (F): N 118.833 118.833 119.424 -0.591 RESID 30 (F): HA 4.484 4.484 4.289 0.195 RESID 30 (F): C 178.665 178.665 178.183 0.482 RESID 30 (F): CA 57.095 57.095 60.257 -3.162 RESID 30 (F): CB 37.691 37.691 38.403 -0.712 RESID 30 (F): H 8.697 8.697 8.963 -0.266 RESID 31 (K): N 121.569 121.569 120.155 1.414 RESID 31 (K): HA 4.023 4.023 4.477 -0.454 RESID 31 (K): C 178.943 178.943 179.134 -0.191 RESID 31 (K): CA 59.745 59.745 59.103 0.642 RESID 31 (K): CB 31.669 31.669 31.867 -0.199 RESID 31 (K): H 8.823 8.823 8.593 0.230 RESID 32 (L): N 118.752 118.752 122.736 -3.984 RESID 32 (L): HA 4.059 4.059 4.116 -0.057 RESID 32 (L): C 180.904 180.904 178.861 2.043 RESID 32 (L): CA 57.861 57.861 57.849 0.012 RESID 32 (L): CB 41.272 41.272 41.948 -0.676 RESID 32 (L): H 7.066 7.066 7.624 -0.558 RESID 33 (I): N 118.948 118.948 119.588 -0.640 RESID 33 (I): HA 3.746 3.746 4.052 -0.306 RESID 33 (I): C 178.767 178.767 177.259 1.508 RESID 33 (I): CA 63.749 63.749 61.436 2.313 RESID 33 (I): CB 37.561 37.561 37.685 -0.124 RESID 33 (I): H 7.246 7.246 8.761 -1.515 RESID 34 (A): N 121.262 121.262 122.881 -1.619 RESID 34 (A): HA 3.853 3.853 4.010 -0.157 RESID 34 (A): C 179.674 179.674 179.292 0.382 RESID 34 (A): CA 55.064 55.064 55.770 -0.706 RESID 34 (A): CB 18.662 18.662 18.387 0.275 RESID 34 (A): H 8.489 8.489 8.721 -0.232 RESID 35 (N): N 116.229 116.229 116.901 -0.672 RESID 35 (N): HA 4.564 4.564 4.620 -0.056 RESID 35 (N): CA 55.298 55.298 55.557 -0.259 RESID 35 (N): CB 38.224 38.224 38.336 -0.112 RESID 35 (N): H 8.400 8.400 8.256 0.144 RESID 36 (A): N 120.518 120.518 121.856 -1.338 RESID 36 (A): HA 4.215 4.215 4.267 -0.052 RESID 36 (A): C 178.811 178.811 178.948 -0.137 RESID 36 (A): CA 53.755 53.755 54.105 -0.350 RESID 36 (A): CB 19.006 19.006 18.822 0.184 RESID 36 (A): H 7.513 7.513 7.488 0.025 RESID 37 (K): N 116.281 116.281 117.433 -1.152 RESID 37 (K): HA 4.329 4.329 4.368 -0.039 RESID 37 (K): C 175.870 175.870 177.580 -1.710 RESID 37 (K): CA 56.065 56.065 57.795 -1.730 RESID 37 (K): CB 33.971 33.971 33.482 0.489 RESID 37 (K): H 7.515 7.515 8.395 -0.880 RESID 38 (T): N 113.670 113.670 112.454 1.216 RESID 38 (T): HA 4.266 4.266 4.557 -0.291 RESID 38 (T): CA 61.281 61.281 60.723 0.558 RESID 38 (T): CB 69.124 69.124 70.827 -1.703 RESID 38 (T): H 7.989 7.989 8.107 -0.118 RESID 39 (V): N 120.752 120.752 118.930 1.822 RESID 39 (V): HA 4.244 4.244 4.338 -0.094 RESID 39 (V): CA 62.307 62.307 62.618 -0.311 RESID 39 (V): CB 32.795 32.795 33.033 -0.239 RESID 39 (V): H 8.276 8.276 8.412 -0.136 RESID 40 (E): N 124.272 124.272 116.145 8.127 RESID 40 (E): HA 4.559 4.559 4.536 0.023 RESID 40 (E): C 175.489 175.489 174.691 0.798 RESID 40 (E): CA 55.265 55.265 56.389 -1.124 RESID 40 (E): CB 30.554 30.554 30.907 -0.352 RESID 40 (E): H 8.634 8.634 7.742 0.892 RESID 41 (G): N 107.742 107.742 107.544 0.198 RESID 41 (G): C 172.197 172.197 173.139 -0.942 RESID 41 (G): CA 45.120 45.120 44.675 0.445 RESID 41 (G): H 8.073 8.073 8.352 -0.279 RESID 42 (V): N 120.317 120.317 118.286 2.031 RESID 42 (V): HA 4.362 4.362 4.379 -0.017 RESID 42 (V): C 176.821 176.821 175.400 1.421 RESID 42 (V): CA 62.184 62.184 62.664 -0.480 RESID 42 (V): CB 33.141 33.141 31.404 1.737 RESID 42 (V): H 8.181 8.181 8.463 -0.282 RESID 43 (W): N 131.015 131.015 130.712 0.303 RESID 43 (W): HA 5.254 5.254 5.032 0.222 RESID 43 (W): C 177.172 177.172 176.610 0.562 RESID 43 (W): CA 57.710 57.710 57.848 -0.138 RESID 43 (W): CB 29.747 29.747 30.675 -0.928 RESID 43 (W): H 9.414 9.414 8.499 0.915 RESID 44 (T): N 114.880 114.880 115.603 -0.723 RESID 44 (T): HA 4.780 4.780 4.761 0.019 RESID 44 (T): C 172.782 172.782 171.564 1.218 RESID 44 (T): CA 60.632 60.632 60.590 0.042 RESID 44 (T): CB 72.470 72.470 71.438 1.032 RESID 44 (T): H 9.290 9.290 9.178 0.112 RESID 45 (Y): N 121.269 121.269 123.275 -2.006 RESID 45 (Y): HA 5.019 5.019 4.877 0.142 RESID 45 (Y): C 173.938 173.938 173.611 0.327 RESID 45 (Y): CA 56.660 56.660 56.209 0.451 RESID 45 (Y): CB 41.092 41.092 41.269 -0.177 RESID 45 (Y): H 8.683 8.683 8.430 0.253 RESID 46 (K): N 128.474 128.474 125.566 2.908 RESID 46 (K): HA 4.329 4.329 4.268 0.061 RESID 46 (K): C 175.460 175.460 175.110 0.350 RESID 46 (K): CA 53.937 53.937 54.333 -0.396 RESID 46 (K): CB 33.854 33.854 33.766 0.088 RESID 46 (K): H 7.335 7.335 8.064 -0.729 RESID 47 (D): N 126.611 126.611 124.585 2.026 RESID 47 (D): HA 4.007 4.007 4.209 -0.202 RESID 47 (D): C 179.557 179.557 177.292 2.265 RESID 47 (D): CA 57.247 57.247 55.881 1.366 RESID 47 (D): CB 42.242 42.242 41.291 0.951 RESID 47 (D): H 8.756 8.756 8.606 0.150 RESID 48 (E): N 118.380 118.380 119.650 -1.270 RESID 48 (E): HA 4.068 4.068 4.054 0.014 RESID 48 (E): C 177.392 177.392 176.565 0.827 RESID 48 (E): CA 59.787 59.787 58.546 1.241 RESID 48 (E): CB 28.749 28.749 29.558 -0.809 RESID 48 (E): H 9.789 9.789 8.390 1.399 RESID 49 (I): N 105.619 105.619 110.342 -4.723 RESID 49 (I): HA 4.582 4.582 4.231 0.351 RESID 49 (I): C 175.943 175.943 174.394 1.549 RESID 49 (I): CA 60.145 60.145 59.840 0.305 RESID 49 (I): CB 38.108 38.108 38.747 -0.639 RESID 49 (I): H 6.363 6.363 7.482 -1.119 RESID 50 (K): N 124.337 124.337 119.351 4.986 RESID 50 (K): HA 4.214 4.214 3.906 0.308 RESID 50 (K): C 174.904 174.904 175.055 -0.151 RESID 50 (K): CA 55.770 55.770 57.141 -1.371 RESID 50 (K): CB 29.234 29.234 29.595 -0.361 RESID 50 (K): H 7.842 7.842 7.870 -0.028 RESID 51 (T): N 109.490 109.490 114.677 -5.187 RESID 51 (T): HA 5.672 5.672 5.228 0.444 RESID 51 (T): C 173.909 173.909 173.390 0.519 RESID 51 (T): CA 62.090 62.090 61.593 0.497 RESID 51 (T): CB 73.029 73.029 71.521 1.508 RESID 51 (T): H 7.018 7.018 7.687 -0.669 RESID 52 (F): N 130.891 130.891 127.147 3.744 RESID 52 (F): HA 5.573 5.573 5.200 0.373 RESID 52 (F): C 174.231 174.231 175.113 -0.882 RESID 52 (F): CA 57.059 57.059 57.920 -0.862 RESID 52 (F): CB 42.100 42.100 42.181 -0.081 RESID 52 (F): H 10.230 10.230 9.328 0.902 RESID 53 (T): N 118.169 118.169 119.687 -1.518 RESID 53 (T): HA 5.175 5.175 4.953 0.222 RESID 53 (T): C 172.402 172.402 172.460 -0.058 RESID 53 (T): CA 61.362 61.362 61.492 -0.131 RESID 53 (T): CB 70.678 70.678 71.907 -1.229 RESID 53 (T): H 9.127 9.127 9.299 -0.172 RESID 54 (V): N 124.916 124.916 124.827 0.089 RESID 54 (V): HA 4.444 4.444 4.901 -0.457 RESID 54 (V): C 173.821 173.821 174.303 -0.482 RESID 54 (V): CA 59.469 59.469 59.226 0.243 RESID 54 (V): CB 32.849 32.849 35.760 -2.911 RESID 54 (V): H 8.492 8.492 8.274 0.218 RESID 55 (T): N 122.431 122.431 121.625 0.806 RESID 55 (T): HA 4.827 4.827 5.443 -0.616 RESID 55 (T): C 173.806 173.806 173.545 0.261 RESID 55 (T): CA 60.881 60.881 60.209 0.672 RESID 55 (T): CB 71.267 71.267 71.529 -0.262 RESID 55 (T): H 8.302 8.302 8.297 0.005 N HA C CA CB H RESID 3 (Y): 0.440 -0.016 -1.395 1.781 0.153 0.257 RESID 4 (K): -0.248 0.287 -1.169 -0.290 -0.970 0.483 RESID 5 (L): 1.556 -0.342 0.198 -0.134 -2.485 -0.192 RESID 6 (I): 2.408 -0.549 0.328 1.322 -1.180 0.635 RESID 7 (L): -1.866 0.036 -0.992 -0.785 -1.310 0.209 RESID 8 (N): 3.866 -0.037 0.029 -1.287 -2.387 0.673 RESID 9 (L): -1.614 0.471 -0.963 -4.982 -0.168 -0.874 RESID 10 (K): 2.335 -0.476 0.948 1.923 -1.164 0.870 RESID 11 (Q): -4.785 -0.186 0.537 -0.114 -1.046 0.276 RESID 12 (A): -5.185 0.060 -1.822 -0.340 2.009 -0.938 RESID 13 (K): 2.272 -0.183 0.841 0.426 -1.323 0.128 RESID 14 (E): 2.912 0.097 -0.675 -0.774 0.001 0.118 RESID 15 (E): -0.296 0.018 -0.141 0.170 0.822 0.048 RESID 16 (A): 1.929 0.060 0.314 -1.147 0.595 0.719 RESID 17 (I): -0.110 0.142 0.841 -0.107 -0.157 0.219 RESID 18 (K): -0.255 -0.268 -1.489 0.020 2.379 0.590 RESID 19 (E): 4.880 -0.128 0.208 -1.486 -0.780 -0.029 RESID 20 (A): -0.888 0.394 2.098 -1.195 2.842 0.589 RESID 21 (V): -2.589 -0.097 1.005 0.040 -0.564 0.003 RESID 22 (D): -7.479 0.206 -1.604 -1.224 3.651 -1.253 RESID 23 (A): -6.570 -0.868 0.782 -0.824 -1.559 0.625 RESID 24 (G): 2.606 ----- 0.985 0.076 ----- 0.159 RESID 25 (I): 2.026 -0.137 2.138 0.875 0.530 -0.675 RESID 26 (A): -0.436 -0.351 -1.758 0.501 -0.566 -0.584 RESID 27 (E): 0.276 -0.749 -1.360 1.075 0.741 0.664 RESID 28 (K): -2.964 -0.224 0.113 0.870 0.448 -0.158 RESID 29 (Y): -0.248 -0.143 -0.453 0.727 -0.300 -0.331 RESID 30 (F): -0.591 0.195 0.482 -3.162 -0.712 -0.266 RESID 31 (K): 1.414 -0.454 -0.191 0.642 -0.199 0.230 RESID 32 (L): -3.984 -0.057 2.043 0.012 -0.676 -0.558 RESID 33 (I): -0.640 -0.306 1.508 2.313 -0.124 -1.515 RESID 34 (A): -1.619 -0.157 0.382 -0.706 0.275 -0.232 RESID 35 (N): -0.672 -0.056 ----- -0.259 -0.112 0.144 RESID 36 (A): -1.338 -0.052 -0.137 -0.350 0.184 0.025 RESID 37 (K): -1.152 -0.039 -1.710 -1.730 0.489 -0.880 RESID 38 (T): 1.216 -0.291 ----- 0.558 -1.703 -0.118 RESID 39 (V): 1.822 -0.094 ----- -0.311 -0.239 -0.136 RESID 40 (E): 8.127 0.023 0.798 -1.124 -0.352 0.892 RESID 41 (G): 0.198 ----- -0.942 0.445 ----- -0.279 RESID 42 (V): 2.031 -0.017 1.421 -0.480 1.737 -0.282 RESID 43 (W): 0.303 0.222 0.562 -0.138 -0.928 0.915 RESID 44 (T): -0.723 0.019 1.218 0.042 1.032 0.112 RESID 45 (Y): -2.006 0.142 0.327 0.451 -0.177 0.253 RESID 46 (K): 2.908 0.061 0.350 -0.396 0.088 -0.729 RESID 47 (D): 2.026 -0.202 2.265 1.366 0.951 0.150 RESID 48 (E): -1.270 0.014 0.827 1.241 -0.809 1.399 RESID 49 (I): -4.723 0.351 1.549 0.305 -0.639 -1.119 RESID 50 (K): 4.986 0.308 -0.151 -1.371 -0.361 -0.028 RESID 51 (T): -5.187 0.444 0.519 0.497 1.508 -0.669 RESID 52 (F): 3.744 0.373 -0.882 -0.862 -0.081 0.902 RESID 53 (T): -1.518 0.222 -0.058 -0.131 -1.229 -0.172 RESID 54 (V): 0.089 -0.457 -0.482 0.243 -2.911 0.218 RESID 55 (T): 0.806 -0.616 0.261 0.672 -0.262 0.005 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 54 Average Difference: -0.024 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 52 Average Difference: 0.069 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 51 Average Difference: -0.127 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 54 Average Difference: 0.125 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 52 Average Difference: 0.143 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 54 Average Difference: -0.021 +/- 0.604 ppm