For BMRB entry 25817: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.021 -1.383 RESID 2 (S): HA 4.435 4.435 4.104 0.331 RESID 2 (S): C 174.655 174.655 176.148 -1.493 RESID 2 (S): CA 58.287 58.287 60.544 -2.257 RESID 2 (S): CB 64.193 64.193 62.700 1.493 RESID 2 (S): H 8.068 8.068 8.715 -0.647 RESID 3 (K): N 122.754 122.754 119.890 2.864 RESID 3 (K): HA 4.206 4.206 3.973 0.233 RESID 3 (K): C 177.164 177.164 178.612 -1.448 RESID 3 (K): CA 58.053 58.053 59.945 -1.892 RESID 3 (K): CB 32.028 32.028 32.212 -0.184 RESID 3 (K): H 8.368 8.368 8.391 -0.023 RESID 4 (E): N 118.462 118.462 119.883 -1.421 RESID 4 (E): HA 4.038 4.038 4.101 -0.063 RESID 4 (E): C 177.164 177.164 178.863 -1.699 RESID 4 (E): CA 59.285 59.285 58.860 0.425 RESID 4 (E): CB 28.765 28.765 28.977 -0.212 RESID 4 (E): H 8.411 8.411 8.247 0.164 RESID 5 (L): N 119.346 119.346 120.070 -0.724 RESID 5 (L): HA 4.176 4.176 3.954 0.222 RESID 5 (L): C 179.105 179.105 178.822 0.283 RESID 5 (L): CA 57.075 57.075 58.330 -1.255 RESID 5 (L): CB 41.846 41.846 41.901 -0.055 RESID 5 (L): H 7.879 7.879 7.946 -0.067 RESID 6 (E): N 120.818 120.818 120.278 0.540 RESID 6 (E): HA 3.976 3.976 3.986 -0.010 RESID 6 (E): C 177.071 177.071 179.304 -2.233 RESID 6 (E): CA 59.251 59.251 59.826 -0.575 RESID 6 (E): CB 28.428 28.428 29.748 -1.320 RESID 6 (E): H 8.349 8.349 8.146 0.203 RESID 7 (L): N 118.820 118.820 120.093 -1.273 RESID 7 (L): HA 4.094 4.094 3.984 0.110 RESID 7 (L): C 179.724 179.724 179.212 0.512 RESID 7 (L): CA 58.028 58.028 58.203 -0.175 RESID 7 (L): CB 41.906 41.906 42.024 -0.118 RESID 7 (L): H 8.219 8.219 8.197 0.022 RESID 8 (I): N 120.124 120.124 119.679 0.445 RESID 8 (I): HA 3.721 3.721 3.646 0.075 RESID 8 (I): C 176.524 176.524 178.403 -1.879 RESID 8 (I): CA 65.101 65.101 65.396 -0.295 RESID 8 (I): CB 38.054 38.054 37.708 0.346 RESID 8 (I): H 8.336 8.336 7.983 0.353 RESID 9 (T): N 116.052 116.052 116.617 -0.565 RESID 9 (T): HA 4.204 4.204 3.949 0.255 RESID 9 (T): C 176.094 176.094 176.795 -0.701 RESID 9 (T): CA 67.399 67.399 67.406 -0.007 RESID 9 (T): H 7.900 7.900 8.071 -0.171 RESID 10 (L): N 119.799 119.799 122.053 -2.254 RESID 10 (L): HA 3.975 3.975 4.066 -0.091 RESID 10 (L): C 177.752 177.752 178.511 -0.759 RESID 10 (L): CA 58.277 58.277 58.071 0.206 RESID 10 (L): CB 42.380 42.380 41.919 0.461 RESID 10 (L): H 8.045 8.045 8.240 -0.195 RESID 11 (T): N 114.472 114.472 116.411 -1.939 RESID 11 (T): HA 4.200 4.200 4.053 0.147 RESID 11 (T): C 176.296 176.296 176.991 -0.695 RESID 11 (T): CA 68.061 68.061 67.000 1.061 RESID 11 (T): H 7.904 7.904 8.065 -0.161 RESID 12 (V): N 120.338 120.338 121.024 -0.686 RESID 12 (V): HA 3.562 3.562 3.656 -0.094 RESID 12 (V): C 177.759 177.759 177.752 0.007 RESID 12 (V): CA 66.924 66.924 67.120 -0.196 RESID 12 (V): CB 31.566 31.566 31.497 0.070 RESID 12 (V): H 8.297 8.297 7.795 0.502 RESID 13 (G): N 106.329 106.329 108.372 -2.043 RESID 13 (G): C 174.383 174.383 175.841 -1.458 RESID 13 (G): CA 47.753 47.753 47.419 0.334 RESID 13 (G): H 8.519 8.519 7.986 0.533 RESID 14 (F): N 120.488 120.488 122.924 -2.436 RESID 14 (F): HA 4.200 4.200 4.270 -0.070 RESID 14 (F): C 177.591 177.591 177.331 0.260 RESID 14 (F): CA 61.622 61.622 59.839 1.784 RESID 14 (F): CB 38.916 38.916 38.991 -0.075 RESID 14 (F): H 8.641 8.641 8.440 0.201 RESID 15 (G): N 106.569 106.569 108.131 -1.562 RESID 15 (G): C 174.533 174.533 175.777 -1.244 RESID 15 (G): CA 47.632 47.632 47.112 0.520 RESID 15 (G): H 8.573 8.573 7.937 0.636 RESID 16 (I): N 120.720 120.720 123.105 -2.385 RESID 16 (I): HA 3.625 3.625 3.642 -0.017 RESID 16 (I): C 178.658 178.658 177.704 0.954 RESID 16 (I): CA 65.430 65.430 65.117 0.313 RESID 16 (I): CB 37.188 37.188 37.986 -0.798 RESID 16 (I): H 8.573 8.573 8.132 0.441 RESID 17 (L): N 123.135 123.135 120.337 2.798 RESID 17 (L): HA 3.953 3.953 3.895 0.058 RESID 17 (L): C 178.226 178.226 178.922 -0.696 RESID 17 (L): CA 58.917 58.917 58.473 0.444 RESID 17 (L): CB 41.546 41.546 41.707 -0.161 RESID 17 (L): H 8.191 8.191 7.626 0.565 RESID 18 (I): N 117.937 117.937 119.612 -1.675 RESID 18 (I): HA 3.563 3.563 3.402 0.161 RESID 18 (I): C 177.812 177.812 177.749 0.063 RESID 18 (I): CA 64.670 64.670 65.409 -0.739 RESID 18 (I): CB 36.512 36.512 37.567 -1.055 RESID 18 (I): H 8.455 8.455 7.500 0.955 RESID 19 (F): N 119.250 119.250 119.545 -0.295 RESID 19 (F): HA 4.097 4.097 3.909 0.188 RESID 19 (F): C 177.133 177.133 177.761 -0.628 RESID 19 (F): CA 61.902 61.902 62.196 -0.294 RESID 19 (F): CB 39.280 39.280 39.152 0.128 RESID 19 (F): H 8.629 8.629 7.939 0.690 RESID 20 (S): N 114.851 114.851 115.162 -0.311 RESID 20 (S): HA 4.049 4.049 4.138 -0.089 RESID 20 (S): C 177.062 177.062 176.662 0.400 RESID 20 (S): CA 63.443 63.443 62.373 1.070 RESID 20 (S): H 8.588 8.588 8.408 0.180 RESID 21 (L): N 124.926 124.926 123.390 1.536 RESID 21 (L): HA 4.022 4.022 4.080 -0.058 RESID 21 (L): C 178.183 178.183 178.457 -0.274 RESID 21 (L): CA 58.331 58.331 58.051 0.280 RESID 21 (L): CB 41.771 41.771 41.972 -0.201 RESID 21 (L): H 8.194 8.194 8.192 0.002 RESID 22 (I): N 119.416 119.416 118.651 0.765 RESID 22 (I): HA 3.612 3.612 3.554 0.058 RESID 22 (I): C 178.539 178.539 178.125 0.414 RESID 22 (I): CA 65.961 65.961 65.390 0.571 RESID 22 (I): CB 37.864 37.864 37.304 0.559 RESID 22 (I): H 8.173 8.173 8.112 0.061 RESID 23 (V): N 119.631 119.631 120.885 -1.254 RESID 23 (V): HA 3.351 3.351 3.642 -0.291 RESID 23 (V): C 177.480 177.480 178.062 -0.582 RESID 23 (V): CA 67.804 67.804 66.581 1.223 RESID 23 (V): CB 31.371 31.371 31.236 0.135 RESID 23 (V): H 8.517 8.517 7.910 0.607 RESID 24 (T): N 115.196 115.196 117.085 -1.889 RESID 24 (T): HA 4.212 4.212 4.030 0.182 RESID 24 (T): C 176.559 176.559 176.438 0.121 RESID 24 (T): CA 68.061 68.061 66.877 1.184 RESID 24 (T): H 8.009 8.009 8.115 -0.106 RESID 25 (Y): N 121.989 121.989 123.755 -1.766 RESID 25 (Y): HA 4.035 4.035 4.141 -0.106 RESID 25 (Y): C 177.742 177.742 177.260 0.482 RESID 25 (Y): CA 62.488 62.488 62.264 0.224 RESID 25 (Y): CB 38.766 38.766 38.324 0.442 RESID 25 (Y): H 8.447 8.447 8.661 -0.214 RESID 26 (C): N 117.031 117.031 118.136 -1.105 RESID 26 (C): HA 3.929 3.929 4.119 -0.190 RESID 26 (C): C 176.855 176.855 177.302 -0.447 RESID 26 (C): CA 64.377 64.377 63.125 1.252 RESID 26 (C): CB 27.291 27.291 26.502 0.789 RESID 26 (C): H 8.456 8.456 7.963 0.493 RESID 27 (I): N 118.019 118.019 121.169 -3.150 RESID 27 (I): HA 3.725 3.725 3.538 0.187 RESID 27 (I): C 177.543 177.543 177.552 -0.009 RESID 27 (I): CA 64.655 64.655 65.675 -1.020 RESID 27 (I): CB 37.691 37.691 37.734 -0.043 RESID 27 (I): H 8.460 8.460 7.877 0.583 RESID 28 (N): N 117.725 117.725 118.702 -0.977 RESID 28 (N): HA 4.466 4.466 4.334 0.132 RESID 28 (N): C 176.330 176.330 177.459 -1.129 RESID 28 (N): CA 56.054 56.054 56.180 -0.126 RESID 28 (N): CB 39.569 39.569 37.467 2.102 RESID 28 (N): H 7.933 7.933 8.241 -0.308 RESID 29 (A): N 120.930 120.930 123.473 -2.543 RESID 29 (A): HA 4.125 4.125 3.838 0.287 RESID 29 (A): C 178.485 178.485 178.965 -0.480 RESID 29 (A): CA 53.646 53.646 54.757 -1.111 RESID 29 (A): CB 18.803 18.803 18.305 0.498 RESID 29 (A): H 8.116 8.116 7.754 0.362 RESID 30 (K): N 116.477 116.477 118.937 -2.460 RESID 30 (K): HA 4.293 4.293 3.897 0.396 RESID 30 (K): C 176.352 176.352 178.791 -2.439 RESID 30 (K): CA 55.901 55.901 59.346 -3.445 RESID 30 (K): CB 32.146 32.146 32.230 -0.084 RESID 30 (K): H 7.710 7.710 7.684 0.026 RESID 31 (A): N 122.148 122.148 121.820 0.328 RESID 31 (A): HA 4.233 4.233 4.101 0.132 RESID 31 (A): C 177.308 177.308 179.730 -2.422 RESID 31 (A): CA 53.342 53.342 55.289 -1.947 RESID 31 (A): CB 19.468 19.468 18.183 1.285 RESID 31 (A): H 7.881 7.881 8.078 -0.197 RESID 32 (D): N 117.233 117.233 118.859 -1.626 RESID 32 (D): HA 4.528 4.528 4.403 0.125 RESID 32 (D): C 176.069 176.069 178.481 -2.412 RESID 32 (D): CA 54.773 54.773 57.892 -3.119 RESID 32 (D): CB 40.220 40.220 40.337 -0.117 RESID 32 (D): H 8.251 8.251 7.755 0.496 RESID 33 (V): N 116.751 116.751 119.939 -3.188 RESID 33 (V): HA 4.102 4.102 3.837 0.265 RESID 33 (V): C 175.474 175.474 177.519 -2.045 RESID 33 (V): CA 62.618 62.618 65.115 -2.498 RESID 33 (V): CB 32.807 32.807 31.875 0.932 RESID 33 (V): H 7.647 7.647 7.607 0.040 RESID 34 (L): N 121.923 121.923 120.719 1.204 RESID 34 (L): HA 4.264 4.264 3.809 0.455 RESID 34 (L): C 176.502 176.502 177.270 -0.768 RESID 34 (L): CA 55.303 55.303 58.092 -2.789 RESID 34 (L): CB 42.665 42.665 42.225 0.440 RESID 34 (L): H 7.876 7.876 8.121 -0.245 RESID 35 (F): N 118.600 118.600 116.307 2.293 RESID 35 (F): HA 4.595 4.595 4.621 -0.026 RESID 35 (F): C 175.009 175.009 175.357 -0.348 RESID 35 (F): CA 57.958 57.958 56.782 1.176 RESID 35 (F): CB 39.289 39.289 39.712 -0.422 RESID 35 (F): H 7.788 7.788 7.544 0.244 RESID 36 (I): N 119.235 119.235 121.878 -2.643 RESID 36 (I): HA 4.106 4.106 3.762 0.344 RESID 36 (I): C 174.800 174.800 175.876 -1.076 RESID 36 (I): CA 60.816 60.816 61.484 -0.668 RESID 36 (I): CB 38.959 38.959 34.984 3.975 RESID 36 (I): H 7.489 7.489 8.021 -0.532 RESID 37 (A): N 126.894 126.894 130.459 -3.565 RESID 37 (A): HA 4.523 4.523 4.792 -0.269 RESID 37 (A): CA 50.662 50.662 49.667 0.995 RESID 37 (A): CB 18.385 18.385 19.581 -1.196 RESID 37 (A): H 7.923 7.923 8.550 -0.627 RESID 38 (P): HA 4.406 4.406 4.279 0.127 RESID 38 (P): C 176.806 176.806 175.652 1.154 RESID 38 (P): CA 62.982 62.982 63.485 -0.503 RESID 38 (P): CB 31.849 31.849 32.072 -0.223 RESID 39 (R): N 119.994 119.994 120.893 -0.899 RESID 39 (R): HA 4.300 4.300 4.646 -0.346 RESID 39 (R): C 175.960 175.960 175.166 0.794 RESID 39 (R): CA 55.808 55.808 54.965 0.843 RESID 39 (R): CB 31.008 31.008 32.479 -1.471 RESID 39 (R): H 8.088 8.088 8.272 -0.184 RESID 40 (E): N 122.023 122.023 123.338 -1.315 RESID 40 (E): HA 4.592 4.592 4.854 -0.262 RESID 40 (E): CA 54.111 54.111 52.476 1.635 RESID 40 (E): CB 29.669 29.669 29.709 -0.040 RESID 40 (E): H 8.179 8.179 8.588 -0.409 RESID 41 (P): HA 4.395 4.395 4.469 -0.074 RESID 41 (P): C 177.650 177.650 177.888 -0.238 RESID 41 (P): CA 63.721 63.721 63.324 0.397 RESID 41 (P): CB 31.794 31.794 31.652 0.142 RESID 42 (G): N 108.968 108.968 112.856 -3.888 RESID 42 (G): C 173.943 173.943 174.633 -0.690 RESID 42 (G): CA 45.307 45.307 45.590 -0.283 RESID 42 (G): H 8.387 8.387 8.963 -0.577 RESID 43 (A): N 123.557 123.557 118.620 4.937 RESID 43 (A): HA 4.320 4.320 4.011 0.309 RESID 43 (A): C 177.613 177.613 177.391 0.222 RESID 43 (A): CA 52.536 52.536 53.010 -0.474 RESID 43 (A): CB 19.258 19.258 18.195 1.063 RESID 43 (A): H 7.963 7.963 7.539 0.424 RESID 44 (V): N 118.502 118.502 119.392 -0.890 RESID 44 (V): HA 4.105 4.105 4.062 0.043 RESID 44 (V): C 175.735 175.735 176.712 -0.977 RESID 44 (V): CA 62.019 62.019 62.954 -0.935 RESID 44 (V): CB 32.901 32.901 31.951 0.950 RESID 44 (V): H 7.940 7.940 8.066 -0.126 RESID 45 (S): N 119.252 119.252 123.637 -4.385 RESID 45 (S): HA 4.438 4.438 4.562 -0.124 RESID 45 (S): C 172.924 172.924 174.704 -1.780 RESID 45 (S): CA 57.844 57.844 58.539 -0.695 RESID 45 (S): CB 64.261 64.261 63.771 0.490 RESID 45 (S): H 8.082 8.082 8.537 -0.455 N HA C CA CB H RESID 3 (K): 2.864 0.233 -1.448 -1.892 -0.184 -0.023 RESID 4 (E): -1.421 -0.063 -1.699 0.425 -0.212 0.164 RESID 5 (L): -0.724 0.222 0.283 -1.255 -0.055 -0.067 RESID 6 (E): 0.540 -0.010 -2.233 -0.575 -1.320 0.203 RESID 7 (L): -1.273 0.110 0.512 -0.175 -0.118 0.022 RESID 8 (I): 0.445 0.075 -1.879 -0.295 0.346 0.353 RESID 9 (T): -0.565 0.255 -0.701 -0.007 ----- -0.171 RESID 10 (L): -2.254 -0.091 -0.759 0.206 0.461 -0.195 RESID 11 (T): -1.939 0.147 -0.695 1.061 ----- -0.161 RESID 12 (V): -0.686 -0.094 0.007 -0.196 0.070 0.502 RESID 13 (G): -2.043 ----- -1.458 0.334 ----- 0.533 RESID 14 (F): -2.436 -0.070 0.260 1.784 -0.075 0.201 RESID 15 (G): -1.562 ----- -1.244 0.520 ----- 0.636 RESID 16 (I): -2.385 -0.017 0.954 0.313 -0.798 0.441 RESID 17 (L): 2.798 0.058 -0.696 0.444 -0.161 0.565 RESID 18 (I): -1.675 0.161 0.063 -0.739 -1.055 0.955 RESID 19 (F): -0.295 0.188 -0.628 -0.294 0.128 0.690 RESID 20 (S): -0.311 -0.089 0.400 1.070 ----- 0.180 RESID 21 (L): 1.536 -0.058 -0.274 0.280 -0.201 0.002 RESID 22 (I): 0.765 0.058 0.414 0.571 0.559 0.061 RESID 23 (V): -1.254 -0.291 -0.582 1.223 0.135 0.607 RESID 24 (T): -1.889 0.182 0.121 1.184 ----- -0.106 RESID 25 (Y): -1.766 -0.106 0.482 0.224 0.442 -0.214 RESID 26 (C): -1.105 -0.190 -0.447 1.252 0.789 0.493 RESID 27 (I): -3.150 0.187 -0.009 -1.020 -0.043 0.583 RESID 28 (N): -0.977 0.132 -1.129 -0.126 2.102 -0.308 RESID 29 (A): -2.543 0.287 -0.480 -1.111 0.498 0.362 RESID 30 (K): -2.460 0.396 -2.439 -3.445 -0.084 0.026 RESID 31 (A): 0.328 0.132 -2.422 -1.947 1.285 -0.197 RESID 32 (D): -1.626 0.125 -2.412 -3.119 -0.117 0.496 RESID 33 (V): -3.188 0.265 -2.045 -2.498 0.932 0.040 RESID 34 (L): 1.204 0.455 -0.768 -2.789 0.440 -0.245 RESID 35 (F): 2.293 -0.026 -0.348 1.176 -0.422 0.244 RESID 36 (I): -2.643 0.344 -1.076 -0.668 3.975 -0.532 RESID 37 (A): -3.565 -0.269 ----- 0.995 -1.196 -0.627 RESID 38 (P): ----- 0.127 1.154 -0.503 -0.223 ----- RESID 39 (R): -0.899 -0.346 0.794 0.843 -1.471 -0.184 RESID 40 (E): -1.315 -0.262 ----- 1.635 -0.040 -0.409 RESID 41 (P): ----- -0.074 -0.238 0.397 0.142 ----- RESID 42 (G): -3.888 ----- -0.690 -0.283 ----- -0.577 RESID 43 (A): 4.937 0.309 0.222 -0.474 1.063 0.424 RESID 44 (V): -0.890 0.043 -0.977 -0.935 0.950 -0.126 RESID 45 (S): -4.385 -0.124 -1.780 -0.695 0.490 -0.455 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 42 Average Difference: 0.971 +/- 1.919 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 47 Average Difference: -0.067 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 42 Average Difference: 0.652 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 44 Average Difference: 0.258 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 37 Average Difference: -0.230 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 42 Average Difference: -0.084 +/- 0.401 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.699 -1.061 RESID 2 (S): HA 4.435 4.435 4.223 0.212 RESID 2 (S): C 174.655 174.655 174.975 -0.320 RESID 2 (S): CA 58.287 58.287 58.632 -0.345 RESID 2 (S): CB 64.193 64.193 62.987 1.206 RESID 2 (S): H 8.068 8.068 8.412 -0.344 RESID 3 (K): N 122.754 122.754 121.476 1.278 RESID 3 (K): HA 4.206 4.206 4.101 0.105 RESID 3 (K): C 177.164 177.164 178.504 -1.340 RESID 3 (K): CA 58.053 58.053 58.900 -0.847 RESID 3 (K): CB 32.028 32.028 32.067 -0.039 RESID 3 (K): H 8.368 8.368 8.440 -0.072 RESID 4 (E): N 118.462 118.462 119.692 -1.230 RESID 4 (E): HA 4.038 4.038 4.124 -0.086 RESID 4 (E): C 177.164 177.164 178.709 -1.545 RESID 4 (E): CA 59.285 59.285 59.608 -0.323 RESID 4 (E): CB 28.765 28.765 29.354 -0.589 RESID 4 (E): H 8.411 8.411 8.448 -0.037 RESID 5 (L): N 119.346 119.346 119.946 -0.600 RESID 5 (L): HA 4.176 4.176 4.028 0.148 RESID 5 (L): C 179.105 179.105 179.313 -0.208 RESID 5 (L): CA 57.075 57.075 57.862 -0.787 RESID 5 (L): CB 41.846 41.846 41.407 0.439 RESID 5 (L): H 7.879 7.879 7.942 -0.063 RESID 6 (E): N 120.818 120.818 119.652 1.166 RESID 6 (E): HA 3.976 3.976 4.024 -0.048 RESID 6 (E): C 177.071 177.071 179.529 -2.458 RESID 6 (E): CA 59.251 59.251 59.662 -0.411 RESID 6 (E): CB 28.428 28.428 29.443 -1.015 RESID 6 (E): H 8.349 8.349 7.954 0.395 RESID 7 (L): N 118.820 118.820 121.011 -2.191 RESID 7 (L): HA 4.094 4.094 3.977 0.117 RESID 7 (L): C 179.724 179.724 179.283 0.441 RESID 7 (L): CA 58.028 58.028 58.262 -0.234 RESID 7 (L): CB 41.906 41.906 41.858 0.048 RESID 7 (L): H 8.219 8.219 8.174 0.045 RESID 8 (I): N 120.124 120.124 118.905 1.219 RESID 8 (I): HA 3.721 3.721 3.654 0.067 RESID 8 (I): C 176.524 176.524 178.375 -1.851 RESID 8 (I): CA 65.101 65.101 65.065 0.036 RESID 8 (I): CB 38.054 38.054 36.776 1.278 RESID 8 (I): H 8.336 8.336 8.305 0.031 RESID 9 (T): N 116.052 116.052 117.463 -1.411 RESID 9 (T): HA 4.204 4.204 3.948 0.256 RESID 9 (T): C 176.094 176.094 176.897 -0.803 RESID 9 (T): CA 67.399 67.399 67.390 0.009 RESID 9 (T): H 7.900 7.900 8.154 -0.254 RESID 10 (L): N 119.799 119.799 122.001 -2.202 RESID 10 (L): HA 3.975 3.975 4.034 -0.059 RESID 10 (L): C 177.752 177.752 179.140 -1.388 RESID 10 (L): CA 58.277 58.277 58.606 -0.329 RESID 10 (L): CB 42.380 42.380 41.528 0.852 RESID 10 (L): H 8.045 8.045 8.455 -0.410 RESID 11 (T): N 114.472 114.472 116.068 -1.596 RESID 11 (T): HA 4.200 4.200 4.060 0.140 RESID 11 (T): C 176.296 176.296 177.114 -0.818 RESID 11 (T): CA 68.061 68.061 67.149 0.912 RESID 11 (T): H 7.904 7.904 7.803 0.101 RESID 12 (V): N 120.338 120.338 121.385 -1.047 RESID 12 (V): HA 3.562 3.562 3.688 -0.126 RESID 12 (V): C 177.759 177.759 178.136 -0.377 RESID 12 (V): CA 66.924 66.924 67.302 -0.378 RESID 12 (V): CB 31.566 31.566 31.121 0.445 RESID 12 (V): H 8.297 8.297 8.407 -0.110 RESID 13 (G): N 106.329 106.329 107.869 -1.540 RESID 13 (G): C 174.383 174.383 175.999 -1.616 RESID 13 (G): CA 47.753 47.753 47.346 0.407 RESID 13 (G): H 8.519 8.519 8.324 0.195 RESID 14 (F): N 120.488 120.488 123.138 -2.650 RESID 14 (F): HA 4.200 4.200 4.264 -0.064 RESID 14 (F): C 177.591 177.591 177.313 0.278 RESID 14 (F): CA 61.622 61.622 60.172 1.450 RESID 14 (F): CB 38.916 38.916 39.060 -0.144 RESID 14 (F): H 8.641 8.641 8.014 0.627 RESID 15 (G): N 106.569 106.569 108.069 -1.500 RESID 15 (G): C 174.533 174.533 175.909 -1.376 RESID 15 (G): CA 47.632 47.632 47.253 0.379 RESID 15 (G): H 8.573 8.573 8.343 0.230 RESID 16 (I): N 120.720 120.720 122.661 -1.941 RESID 16 (I): HA 3.625 3.625 3.771 -0.146 RESID 16 (I): C 178.658 178.658 177.527 1.131 RESID 16 (I): CA 65.430 65.430 64.726 0.704 RESID 16 (I): CB 37.188 37.188 38.046 -0.858 RESID 16 (I): H 8.573 8.573 8.030 0.543 RESID 17 (L): N 123.135 123.135 121.256 1.879 RESID 17 (L): HA 3.953 3.953 3.963 -0.010 RESID 17 (L): C 178.226 178.226 178.551 -0.325 RESID 17 (L): CA 58.917 58.917 58.603 0.314 RESID 17 (L): CB 41.546 41.546 41.869 -0.323 RESID 17 (L): H 8.191 8.191 7.782 0.409 RESID 18 (I): N 117.937 117.937 119.683 -1.746 RESID 18 (I): HA 3.563 3.563 3.385 0.178 RESID 18 (I): C 177.812 177.812 177.631 0.181 RESID 18 (I): CA 64.670 64.670 65.627 -0.957 RESID 18 (I): CB 36.512 36.512 37.522 -1.010 RESID 18 (I): H 8.455 8.455 7.379 1.076 RESID 19 (F): N 119.250 119.250 119.836 -0.586 RESID 19 (F): HA 4.097 4.097 3.959 0.138 RESID 19 (F): C 177.133 177.133 177.781 -0.648 RESID 19 (F): CA 61.902 61.902 62.415 -0.513 RESID 19 (F): CB 39.280 39.280 38.906 0.374 RESID 19 (F): H 8.629 8.629 7.791 0.838 RESID 20 (S): N 114.851 114.851 115.238 -0.387 RESID 20 (S): HA 4.049 4.049 4.192 -0.143 RESID 20 (S): C 177.062 177.062 176.724 0.338 RESID 20 (S): CA 63.443 63.443 61.913 1.530 RESID 20 (S): H 8.588 8.588 8.364 0.224 RESID 21 (L): N 124.926 124.926 123.759 1.167 RESID 21 (L): HA 4.022 4.022 4.071 -0.049 RESID 21 (L): C 178.183 178.183 178.423 -0.240 RESID 21 (L): CA 58.331 58.331 58.158 0.173 RESID 21 (L): CB 41.771 41.771 41.894 -0.123 RESID 21 (L): H 8.194 8.194 8.015 0.179 RESID 22 (I): N 119.416 119.416 118.439 0.977 RESID 22 (I): HA 3.612 3.612 3.603 0.009 RESID 22 (I): C 178.539 178.539 178.215 0.324 RESID 22 (I): CA 65.961 65.961 65.591 0.370 RESID 22 (I): CB 37.864 37.864 37.573 0.291 RESID 22 (I): H 8.173 8.173 8.010 0.163 RESID 23 (V): N 119.631 119.631 121.231 -1.600 RESID 23 (V): HA 3.351 3.351 3.669 -0.318 RESID 23 (V): C 177.480 177.480 177.893 -0.413 RESID 23 (V): CA 67.804 67.804 67.280 0.524 RESID 23 (V): CB 31.371 31.371 31.825 -0.454 RESID 23 (V): H 8.517 8.517 7.899 0.618 RESID 24 (T): N 115.196 115.196 116.411 -1.215 RESID 24 (T): HA 4.212 4.212 4.036 0.176 RESID 24 (T): C 176.559 176.559 176.041 0.518 RESID 24 (T): CA 68.061 68.061 67.088 0.973 RESID 24 (T): H 8.009 8.009 8.601 -0.592 RESID 25 (Y): N 121.989 121.989 123.575 -1.586 RESID 25 (Y): HA 4.035 4.035 4.083 -0.048 RESID 25 (Y): C 177.742 177.742 176.957 0.785 RESID 25 (Y): CA 62.488 62.488 61.858 0.630 RESID 25 (Y): CB 38.766 38.766 38.385 0.381 RESID 25 (Y): H 8.447 8.447 8.247 0.200 RESID 26 (C): N 117.031 117.031 117.686 -0.655 RESID 26 (C): HA 3.929 3.929 3.884 0.045 RESID 26 (C): C 176.855 176.855 177.357 -0.502 RESID 26 (C): CA 64.377 64.377 64.732 -0.355 RESID 26 (C): CB 27.291 27.291 27.089 0.202 RESID 26 (C): H 8.456 8.456 7.884 0.572 RESID 27 (I): N 118.019 118.019 120.832 -2.813 RESID 27 (I): HA 3.725 3.725 3.622 0.103 RESID 27 (I): C 177.543 177.543 177.825 -0.282 RESID 27 (I): CA 64.655 64.655 65.100 -0.445 RESID 27 (I): CB 37.691 37.691 37.143 0.548 RESID 27 (I): H 8.460 8.460 7.832 0.628 RESID 28 (N): N 117.725 117.725 118.754 -1.029 RESID 28 (N): HA 4.466 4.466 4.296 0.170 RESID 28 (N): C 176.330 176.330 177.585 -1.255 RESID 28 (N): CA 56.054 56.054 56.638 -0.584 RESID 28 (N): CB 39.569 39.569 37.761 1.808 RESID 28 (N): H 7.933 7.933 8.183 -0.250 RESID 29 (A): N 120.930 120.930 123.103 -2.173 RESID 29 (A): HA 4.125 4.125 4.050 0.075 RESID 29 (A): C 178.485 178.485 179.423 -0.938 RESID 29 (A): CA 53.646 53.646 54.803 -1.157 RESID 29 (A): CB 18.803 18.803 18.245 0.558 RESID 29 (A): H 8.116 8.116 7.966 0.150 RESID 30 (K): N 116.477 116.477 118.740 -2.263 RESID 30 (K): HA 4.293 4.293 3.977 0.316 RESID 30 (K): C 176.352 176.352 178.484 -2.132 RESID 30 (K): CA 55.901 55.901 58.772 -2.871 RESID 30 (K): CB 32.146 32.146 32.395 -0.249 RESID 30 (K): H 7.710 7.710 7.667 0.043 RESID 31 (A): N 122.148 122.148 122.171 -0.023 RESID 31 (A): HA 4.233 4.233 4.368 -0.135 RESID 31 (A): C 177.308 177.308 179.561 -2.253 RESID 31 (A): CA 53.342 53.342 54.441 -1.099 RESID 31 (A): CB 19.468 19.468 19.024 0.444 RESID 31 (A): H 7.881 7.881 7.771 0.110 RESID 32 (D): N 117.233 117.233 120.697 -3.464 RESID 32 (D): HA 4.528 4.528 4.207 0.321 RESID 32 (D): C 176.069 176.069 178.776 -2.707 RESID 32 (D): CA 54.773 54.773 57.257 -2.484 RESID 32 (D): CB 40.220 40.220 40.153 0.067 RESID 32 (D): H 8.251 8.251 8.464 -0.213 RESID 33 (V): N 116.751 116.751 119.188 -2.437 RESID 33 (V): HA 4.102 4.102 3.867 0.235 RESID 33 (V): C 175.474 175.474 176.939 -1.465 RESID 33 (V): CA 62.618 62.618 64.929 -2.311 RESID 33 (V): CB 32.807 32.807 31.410 1.397 RESID 33 (V): H 7.647 7.647 7.742 -0.095 RESID 34 (L): N 121.923 121.923 118.928 2.995 RESID 34 (L): HA 4.264 4.264 4.422 -0.158 RESID 34 (L): C 176.502 176.502 176.444 0.058 RESID 34 (L): CA 55.303 55.303 55.203 0.101 RESID 34 (L): CB 42.665 42.665 41.844 0.821 RESID 34 (L): H 7.876 7.876 7.806 0.070 RESID 35 (F): N 118.600 118.600 121.039 -2.439 RESID 35 (F): HA 4.595 4.595 4.634 -0.039 RESID 35 (F): C 175.009 175.009 174.972 0.037 RESID 35 (F): CA 57.958 57.958 56.939 1.019 RESID 35 (F): CB 39.289 39.289 38.370 0.919 RESID 35 (F): H 7.788 7.788 8.178 -0.390 RESID 36 (I): N 119.235 119.235 119.207 0.028 RESID 36 (I): HA 4.106 4.106 3.648 0.458 RESID 36 (I): C 174.800 174.800 175.446 -0.646 RESID 36 (I): CA 60.816 60.816 61.787 -0.971 RESID 36 (I): CB 38.959 38.959 35.897 3.062 RESID 36 (I): H 7.489 7.489 8.498 -1.009 RESID 37 (A): N 126.894 126.894 122.129 4.765 RESID 37 (A): HA 4.523 4.523 4.237 0.286 RESID 37 (A): CA 50.662 50.662 51.747 -1.085 RESID 37 (A): CB 18.385 18.385 18.706 -0.321 RESID 37 (A): H 7.923 7.923 7.809 0.114 RESID 38 (P): HA 4.406 4.406 4.564 -0.158 RESID 38 (P): C 176.806 176.806 176.071 0.735 RESID 38 (P): CA 62.982 62.982 62.631 0.351 RESID 38 (P): CB 31.849 31.849 33.201 -1.352 RESID 39 (R): N 119.994 119.994 122.462 -2.468 RESID 39 (R): HA 4.300 4.300 4.476 -0.176 RESID 39 (R): C 175.960 175.960 175.988 -0.028 RESID 39 (R): CA 55.808 55.808 56.239 -0.431 RESID 39 (R): CB 31.008 31.008 31.343 -0.335 RESID 39 (R): H 8.088 8.088 8.240 -0.152 RESID 40 (E): N 122.023 122.023 120.663 1.360 RESID 40 (E): HA 4.592 4.592 4.783 -0.191 RESID 40 (E): CA 54.111 54.111 52.905 1.206 RESID 40 (E): CB 29.669 29.669 28.828 0.841 RESID 40 (E): H 8.179 8.179 8.371 -0.192 RESID 41 (P): HA 4.395 4.395 4.132 0.263 RESID 41 (P): C 177.650 177.650 177.207 0.443 RESID 41 (P): CA 63.721 63.721 64.365 -0.644 RESID 41 (P): CB 31.794 31.794 31.808 -0.014 RESID 42 (G): N 108.968 108.968 111.655 -2.687 RESID 42 (G): C 173.943 173.943 174.683 -0.740 RESID 42 (G): CA 45.307 45.307 44.710 0.597 RESID 42 (G): H 8.387 8.387 8.505 -0.118 RESID 43 (A): N 123.557 123.557 123.909 -0.352 RESID 43 (A): HA 4.320 4.320 4.339 -0.019 RESID 43 (A): C 177.613 177.613 177.086 0.527 RESID 43 (A): CA 52.536 52.536 52.227 0.309 RESID 43 (A): CB 19.258 19.258 19.644 -0.386 RESID 43 (A): H 7.963 7.963 7.634 0.329 RESID 44 (V): N 118.502 118.502 117.475 1.027 RESID 44 (V): HA 4.105 4.105 3.717 0.388 RESID 44 (V): C 175.735 175.735 175.590 0.145 RESID 44 (V): CA 62.019 62.019 62.759 -0.740 RESID 44 (V): CB 32.901 32.901 32.101 0.800 RESID 44 (V): H 7.940 7.940 7.674 0.266 RESID 45 (S): N 119.252 119.252 115.785 3.467 RESID 45 (S): HA 4.438 4.438 4.309 0.129 RESID 45 (S): C 172.924 172.924 173.297 -0.373 RESID 45 (S): CA 57.844 57.844 58.778 -0.933 RESID 45 (S): CB 64.261 64.261 63.512 0.749 RESID 45 (S): H 8.082 8.082 8.197 -0.116 N HA C CA CB H RESID 3 (K): 1.278 0.105 -1.340 -0.847 -0.039 -0.072 RESID 4 (E): -1.230 -0.086 -1.545 -0.323 -0.589 -0.037 RESID 5 (L): -0.600 0.148 -0.208 -0.787 0.439 -0.063 RESID 6 (E): 1.166 -0.048 -2.458 -0.411 -1.015 0.395 RESID 7 (L): -2.191 0.117 0.441 -0.234 0.048 0.045 RESID 8 (I): 1.219 0.067 -1.851 0.036 1.278 0.031 RESID 9 (T): -1.411 0.256 -0.803 0.009 ----- -0.254 RESID 10 (L): -2.202 -0.059 -1.388 -0.329 0.852 -0.410 RESID 11 (T): -1.596 0.140 -0.818 0.912 ----- 0.101 RESID 12 (V): -1.047 -0.126 -0.377 -0.378 0.445 -0.110 RESID 13 (G): -1.540 ----- -1.616 0.407 ----- 0.195 RESID 14 (F): -2.650 -0.064 0.278 1.450 -0.144 0.627 RESID 15 (G): -1.500 ----- -1.376 0.379 ----- 0.230 RESID 16 (I): -1.941 -0.146 1.131 0.704 -0.858 0.543 RESID 17 (L): 1.879 -0.010 -0.325 0.314 -0.323 0.409 RESID 18 (I): -1.746 0.178 0.181 -0.957 -1.010 1.076 RESID 19 (F): -0.586 0.138 -0.648 -0.513 0.374 0.838 RESID 20 (S): -0.387 -0.143 0.338 1.530 ----- 0.224 RESID 21 (L): 1.167 -0.049 -0.240 0.173 -0.123 0.179 RESID 22 (I): 0.977 0.009 0.324 0.370 0.291 0.163 RESID 23 (V): -1.600 -0.318 -0.413 0.524 -0.454 0.618 RESID 24 (T): -1.215 0.176 0.518 0.973 ----- -0.592 RESID 25 (Y): -1.586 -0.048 0.785 0.630 0.381 0.200 RESID 26 (C): -0.655 0.045 -0.502 -0.355 0.202 0.572 RESID 27 (I): -2.813 0.103 -0.282 -0.445 0.548 0.628 RESID 28 (N): -1.029 0.170 -1.255 -0.584 1.808 -0.250 RESID 29 (A): -2.173 0.075 -0.938 -1.157 0.558 0.150 RESID 30 (K): -2.263 0.316 -2.132 -2.871 -0.249 0.043 RESID 31 (A): -0.023 -0.135 -2.253 -1.099 0.444 0.110 RESID 32 (D): -3.464 0.321 -2.707 -2.484 0.067 -0.213 RESID 33 (V): -2.437 0.235 -1.465 -2.311 1.397 -0.095 RESID 34 (L): 2.995 -0.158 0.058 0.101 0.821 0.070 RESID 35 (F): -2.439 -0.039 0.037 1.019 0.919 -0.390 RESID 36 (I): 0.028 0.458 -0.646 -0.971 3.062 -1.009 RESID 37 (A): 4.765 0.286 ----- -1.085 -0.321 0.114 RESID 38 (P): ----- -0.158 0.735 0.351 -1.352 ----- RESID 39 (R): -2.468 -0.176 -0.028 -0.431 -0.335 -0.152 RESID 40 (E): 1.360 -0.191 ----- 1.206 0.841 -0.192 RESID 41 (P): ----- 0.263 0.443 -0.644 -0.014 ----- RESID 42 (G): -2.687 ----- -0.740 0.597 ----- -0.118 RESID 43 (A): -0.352 -0.019 0.527 0.309 -0.386 0.329 RESID 44 (V): 1.027 0.388 0.145 -0.740 0.800 0.266 RESID 45 (S): 3.467 0.129 -0.373 -0.933 0.749 -0.116 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 42 Average Difference: 0.656 +/- 1.843 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 47 Average Difference: -0.057 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 42 Average Difference: 0.550 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 44 Average Difference: 0.210 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 37 Average Difference: -0.279 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 42 Average Difference: -0.089 +/- 0.390 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 114.418 0.220 RESID 2 (S): HA 4.435 4.435 4.624 -0.189 RESID 2 (S): C 174.655 174.655 174.954 -0.299 RESID 2 (S): CA 58.287 58.287 57.391 0.896 RESID 2 (S): CB 64.193 64.193 65.368 -1.175 RESID 2 (S): H 8.068 8.068 7.809 0.259 RESID 3 (K): N 122.754 122.754 121.971 0.783 RESID 3 (K): HA 4.206 4.206 3.919 0.287 RESID 3 (K): C 177.164 177.164 178.417 -1.253 RESID 3 (K): CA 58.053 58.053 60.025 -1.972 RESID 3 (K): CB 32.028 32.028 32.420 -0.392 RESID 3 (K): H 8.368 8.368 8.777 -0.409 RESID 4 (E): N 118.462 118.462 119.730 -1.268 RESID 4 (E): HA 4.038 4.038 4.065 -0.027 RESID 4 (E): C 177.164 177.164 179.025 -1.861 RESID 4 (E): CA 59.285 59.285 59.304 -0.019 RESID 4 (E): CB 28.765 28.765 29.552 -0.787 RESID 4 (E): H 8.411 8.411 7.743 0.668 RESID 5 (L): N 119.346 119.346 119.853 -0.507 RESID 5 (L): HA 4.176 4.176 3.921 0.255 RESID 5 (L): C 179.105 179.105 179.430 -0.325 RESID 5 (L): CA 57.075 57.075 58.036 -0.961 RESID 5 (L): CB 41.846 41.846 41.648 0.198 RESID 5 (L): H 7.879 7.879 7.878 0.001 RESID 6 (E): N 120.818 120.818 119.586 1.232 RESID 6 (E): HA 3.976 3.976 4.000 -0.024 RESID 6 (E): C 177.071 177.071 179.247 -2.176 RESID 6 (E): CA 59.251 59.251 59.814 -0.563 RESID 6 (E): CB 28.428 28.428 29.489 -1.061 RESID 6 (E): H 8.349 8.349 8.293 0.056 RESID 7 (L): N 118.820 118.820 120.428 -1.608 RESID 7 (L): HA 4.094 4.094 3.992 0.102 RESID 7 (L): C 179.724 179.724 179.155 0.569 RESID 7 (L): CA 58.028 58.028 58.127 -0.099 RESID 7 (L): CB 41.906 41.906 41.806 0.100 RESID 7 (L): H 8.219 8.219 7.807 0.412 RESID 8 (I): N 120.124 120.124 119.269 0.855 RESID 8 (I): HA 3.721 3.721 3.607 0.114 RESID 8 (I): C 176.524 176.524 178.165 -1.641 RESID 8 (I): CA 65.101 65.101 65.512 -0.411 RESID 8 (I): CB 38.054 38.054 37.526 0.528 RESID 8 (I): H 8.336 8.336 8.155 0.181 RESID 9 (T): N 116.052 116.052 116.784 -0.732 RESID 9 (T): HA 4.204 4.204 4.019 0.185 RESID 9 (T): C 176.094 176.094 176.553 -0.459 RESID 9 (T): CA 67.399 67.399 66.949 0.450 RESID 9 (T): H 7.900 7.900 8.035 -0.135 RESID 10 (L): N 119.799 119.799 122.112 -2.313 RESID 10 (L): HA 3.975 3.975 4.080 -0.105 RESID 10 (L): C 177.752 177.752 178.947 -1.195 RESID 10 (L): CA 58.277 58.277 58.465 -0.188 RESID 10 (L): CB 42.380 42.380 41.084 1.296 RESID 10 (L): H 8.045 8.045 8.211 -0.166 RESID 11 (T): N 114.472 114.472 116.089 -1.617 RESID 11 (T): HA 4.200 4.200 4.039 0.161 RESID 11 (T): C 176.296 176.296 177.167 -0.871 RESID 11 (T): CA 68.061 68.061 67.131 0.930 RESID 11 (T): H 7.904 7.904 8.196 -0.292 RESID 12 (V): N 120.338 120.338 120.962 -0.624 RESID 12 (V): HA 3.562 3.562 3.638 -0.076 RESID 12 (V): C 177.759 177.759 177.872 -0.113 RESID 12 (V): CA 66.924 66.924 66.859 0.065 RESID 12 (V): CB 31.566 31.566 31.538 0.028 RESID 12 (V): H 8.297 8.297 8.231 0.066 RESID 13 (G): N 106.329 106.329 107.729 -1.400 RESID 13 (G): C 174.383 174.383 175.914 -1.531 RESID 13 (G): CA 47.753 47.753 47.289 0.464 RESID 13 (G): H 8.519 8.519 8.283 0.236 RESID 14 (F): N 120.488 120.488 123.175 -2.687 RESID 14 (F): HA 4.200 4.200 4.318 -0.118 RESID 14 (F): C 177.591 177.591 177.245 0.346 RESID 14 (F): CA 61.622 61.622 59.950 1.672 RESID 14 (F): CB 38.916 38.916 39.083 -0.167 RESID 14 (F): H 8.641 8.641 8.510 0.131 RESID 15 (G): N 106.569 106.569 107.808 -1.239 RESID 15 (G): C 174.533 174.533 175.960 -1.427 RESID 15 (G): CA 47.632 47.632 47.204 0.428 RESID 15 (G): H 8.573 8.573 8.353 0.220 RESID 16 (I): N 120.720 120.720 122.671 -1.951 RESID 16 (I): HA 3.625 3.625 3.777 -0.152 RESID 16 (I): C 178.658 178.658 177.382 1.276 RESID 16 (I): CA 65.430 65.430 64.667 0.763 RESID 16 (I): CB 37.188 37.188 38.114 -0.925 RESID 16 (I): H 8.573 8.573 7.750 0.823 RESID 17 (L): N 123.135 123.135 121.157 1.978 RESID 17 (L): HA 3.953 3.953 3.956 -0.003 RESID 17 (L): C 178.226 178.226 178.694 -0.468 RESID 17 (L): CA 58.917 58.917 58.593 0.324 RESID 17 (L): CB 41.546 41.546 41.882 -0.336 RESID 17 (L): H 8.191 8.191 7.719 0.472 RESID 18 (I): N 117.937 117.937 119.490 -1.553 RESID 18 (I): HA 3.563 3.563 3.457 0.106 RESID 18 (I): C 177.812 177.812 177.533 0.279 RESID 18 (I): CA 64.670 64.670 65.548 -0.878 RESID 18 (I): CB 36.512 36.512 37.565 -1.053 RESID 18 (I): H 8.455 8.455 7.413 1.042 RESID 19 (F): N 119.250 119.250 119.743 -0.493 RESID 19 (F): HA 4.097 4.097 3.946 0.150 RESID 19 (F): C 177.133 177.133 177.896 -0.763 RESID 19 (F): CA 61.902 61.902 62.374 -0.472 RESID 19 (F): CB 39.280 39.280 38.953 0.327 RESID 19 (F): H 8.629 8.629 7.762 0.867 RESID 20 (S): N 114.851 114.851 114.711 0.140 RESID 20 (S): HA 4.049 4.049 4.241 -0.192 RESID 20 (S): C 177.062 177.062 176.466 0.596 RESID 20 (S): CA 63.443 63.443 61.678 1.764 RESID 20 (S): H 8.588 8.588 8.404 0.184 RESID 21 (L): N 124.926 124.926 123.366 1.560 RESID 21 (L): HA 4.022 4.022 4.067 -0.045 RESID 21 (L): C 178.183 178.183 178.337 -0.154 RESID 21 (L): CA 58.331 58.331 58.061 0.270 RESID 21 (L): CB 41.771 41.771 41.846 -0.075 RESID 21 (L): H 8.194 8.194 7.618 0.576 RESID 22 (I): N 119.416 119.416 118.780 0.636 RESID 22 (I): HA 3.612 3.612 3.596 0.016 RESID 22 (I): C 178.539 178.539 178.193 0.346 RESID 22 (I): CA 65.961 65.961 65.678 0.283 RESID 22 (I): CB 37.864 37.864 37.401 0.463 RESID 22 (I): H 8.173 8.173 7.979 0.194 RESID 23 (V): N 119.631 119.631 120.639 -1.008 RESID 23 (V): HA 3.351 3.351 3.687 -0.336 RESID 23 (V): C 177.480 177.480 177.900 -0.420 RESID 23 (V): CA 67.804 67.804 66.906 0.898 RESID 23 (V): CB 31.371 31.371 31.372 -0.001 RESID 23 (V): H 8.517 8.517 7.716 0.801 RESID 24 (T): N 115.196 115.196 117.331 -2.135 RESID 24 (T): HA 4.212 4.212 3.976 0.236 RESID 24 (T): C 176.559 176.559 176.444 0.115 RESID 24 (T): CA 68.061 68.061 67.291 0.770 RESID 24 (T): H 8.009 8.009 8.176 -0.167 RESID 25 (Y): N 121.989 121.989 123.386 -1.397 RESID 25 (Y): HA 4.035 4.035 4.194 -0.159 RESID 25 (Y): C 177.742 177.742 176.903 0.839 RESID 25 (Y): CA 62.488 62.488 62.041 0.447 RESID 25 (Y): CB 38.766 38.766 38.429 0.337 RESID 25 (Y): H 8.447 8.447 8.330 0.117 RESID 26 (C): N 117.031 117.031 118.518 -1.487 RESID 26 (C): HA 3.929 3.929 3.883 0.046 RESID 26 (C): C 176.855 176.855 176.975 -0.120 RESID 26 (C): CA 64.377 64.377 64.770 -0.393 RESID 26 (C): CB 27.291 27.291 27.637 -0.346 RESID 26 (C): H 8.456 8.456 8.129 0.327 RESID 27 (I): N 118.019 118.019 120.341 -2.322 RESID 27 (I): HA 3.725 3.725 3.483 0.242 RESID 27 (I): C 177.543 177.543 177.617 -0.074 RESID 27 (I): CA 64.655 64.655 65.759 -1.104 RESID 27 (I): CB 37.691 37.691 37.711 -0.020 RESID 27 (I): H 8.460 8.460 7.791 0.669 RESID 28 (N): N 117.725 117.725 118.322 -0.597 RESID 28 (N): HA 4.466 4.466 4.350 0.116 RESID 28 (N): C 176.330 176.330 177.275 -0.945 RESID 28 (N): CA 56.054 56.054 56.977 -0.923 RESID 28 (N): CB 39.569 39.569 38.059 1.510 RESID 28 (N): H 7.933 7.933 7.738 0.195 RESID 29 (A): N 120.930 120.930 122.932 -2.002 RESID 29 (A): HA 4.125 4.125 3.748 0.377 RESID 29 (A): C 178.485 178.485 179.335 -0.850 RESID 29 (A): CA 53.646 53.646 55.102 -1.456 RESID 29 (A): CB 18.803 18.803 18.101 0.702 RESID 29 (A): H 8.116 8.116 8.016 0.100 RESID 30 (K): N 116.477 116.477 118.368 -1.891 RESID 30 (K): HA 4.293 4.293 3.948 0.345 RESID 30 (K): C 176.352 176.352 178.719 -2.367 RESID 30 (K): CA 55.901 55.901 59.459 -3.558 RESID 30 (K): CB 32.146 32.146 32.412 -0.266 RESID 30 (K): H 7.710 7.710 7.861 -0.151 RESID 31 (A): N 122.148 122.148 122.274 -0.126 RESID 31 (A): HA 4.233 4.233 4.085 0.147 RESID 31 (A): C 177.308 177.308 179.832 -2.524 RESID 31 (A): CA 53.342 53.342 55.185 -1.843 RESID 31 (A): CB 19.468 19.468 18.165 1.303 RESID 31 (A): H 7.881 7.881 7.825 0.056 RESID 32 (D): N 117.233 117.233 119.144 -1.911 RESID 32 (D): HA 4.528 4.528 4.361 0.167 RESID 32 (D): C 176.069 176.069 178.601 -2.532 RESID 32 (D): CA 54.773 54.773 58.446 -3.673 RESID 32 (D): CB 40.220 40.220 40.559 -0.339 RESID 32 (D): H 8.251 8.251 8.318 -0.067 RESID 33 (V): N 116.751 116.751 119.951 -3.200 RESID 33 (V): HA 4.102 4.102 3.707 0.395 RESID 33 (V): C 175.474 175.474 178.113 -2.639 RESID 33 (V): CA 62.618 62.618 66.349 -3.731 RESID 33 (V): CB 32.807 32.807 31.715 1.092 RESID 33 (V): H 7.647 7.647 7.599 0.048 RESID 34 (L): N 121.923 121.923 120.201 1.722 RESID 34 (L): HA 4.264 4.264 3.740 0.524 RESID 34 (L): C 176.502 176.502 177.324 -0.822 RESID 34 (L): CA 55.303 55.303 57.822 -2.519 RESID 34 (L): CB 42.665 42.665 42.101 0.564 RESID 34 (L): H 7.876 7.876 8.072 -0.197 RESID 35 (F): N 118.600 118.600 115.844 2.756 RESID 35 (F): HA 4.595 4.595 4.616 -0.021 RESID 35 (F): C 175.009 175.009 174.634 0.375 RESID 35 (F): CA 57.958 57.958 56.445 1.513 RESID 35 (F): CB 39.289 39.289 39.209 0.080 RESID 35 (F): H 7.788 7.788 7.535 0.253 RESID 36 (I): N 119.235 119.235 122.025 -2.790 RESID 36 (I): HA 4.106 4.106 3.719 0.387 RESID 36 (I): C 174.800 174.800 175.934 -1.134 RESID 36 (I): CA 60.816 60.816 61.181 -0.365 RESID 36 (I): CB 38.959 38.959 34.740 4.219 RESID 36 (I): H 7.489 7.489 7.912 -0.422 RESID 37 (A): N 126.894 126.894 127.985 -1.091 RESID 37 (A): HA 4.523 4.523 4.292 0.231 RESID 37 (A): CA 50.662 50.662 52.086 -1.424 RESID 37 (A): CB 18.385 18.385 18.715 -0.330 RESID 37 (A): H 7.923 7.923 8.540 -0.617 RESID 38 (P): HA 4.406 4.406 4.466 -0.060 RESID 38 (P): C 176.806 176.806 175.916 0.890 RESID 38 (P): CA 62.982 62.982 62.775 0.207 RESID 38 (P): CB 31.849 31.849 32.358 -0.509 RESID 39 (R): N 119.994 119.994 118.137 1.857 RESID 39 (R): HA 4.300 4.300 4.671 -0.371 RESID 39 (R): C 175.960 175.960 175.170 0.790 RESID 39 (R): CA 55.808 55.808 55.437 0.371 RESID 39 (R): CB 31.008 31.008 31.611 -0.603 RESID 39 (R): H 8.088 8.088 8.378 -0.290 RESID 40 (E): N 122.023 122.023 121.500 0.523 RESID 40 (E): HA 4.592 4.592 4.738 -0.146 RESID 40 (E): CA 54.111 54.111 53.327 0.784 RESID 40 (E): CB 29.669 29.669 29.453 0.216 RESID 40 (E): H 8.179 8.179 8.604 -0.425 RESID 41 (P): HA 4.395 4.395 4.353 0.042 RESID 41 (P): C 177.650 177.650 176.600 1.050 RESID 41 (P): CA 63.721 63.721 62.949 0.772 RESID 41 (P): CB 31.794 31.794 30.263 1.531 RESID 42 (G): N 108.968 108.968 108.209 0.759 RESID 42 (G): C 173.943 173.943 173.900 0.043 RESID 42 (G): CA 45.307 45.307 45.209 0.098 RESID 42 (G): H 8.387 8.387 7.881 0.506 RESID 43 (A): N 123.557 123.557 121.544 2.013 RESID 43 (A): HA 4.320 4.320 4.579 -0.259 RESID 43 (A): C 177.613 177.613 176.649 0.964 RESID 43 (A): CA 52.536 52.536 51.275 1.261 RESID 43 (A): CB 19.258 19.258 20.789 -1.531 RESID 43 (A): H 7.963 7.963 7.660 0.303 RESID 44 (V): N 118.502 118.502 124.724 -6.222 RESID 44 (V): HA 4.105 4.105 3.838 0.267 RESID 44 (V): C 175.735 175.735 176.087 -0.352 RESID 44 (V): CA 62.019 62.019 64.136 -2.117 RESID 44 (V): CB 32.901 32.901 31.457 1.444 RESID 44 (V): H 7.940 7.940 8.469 -0.529 RESID 45 (S): N 119.252 119.252 122.479 -3.227 RESID 45 (S): HA 4.438 4.438 4.755 -0.317 RESID 45 (S): C 172.924 172.924 173.671 -0.747 RESID 45 (S): CA 57.844 57.844 57.902 -0.058 RESID 45 (S): CB 64.261 64.261 64.712 -0.451 RESID 45 (S): H 8.082 8.082 8.486 -0.404 N HA C CA CB H RESID 3 (K): 0.783 0.287 -1.253 -1.972 -0.392 -0.409 RESID 4 (E): -1.268 -0.027 -1.861 -0.019 -0.787 0.668 RESID 5 (L): -0.507 0.255 -0.325 -0.961 0.198 0.001 RESID 6 (E): 1.232 -0.024 -2.176 -0.563 -1.061 0.056 RESID 7 (L): -1.608 0.102 0.569 -0.099 0.100 0.412 RESID 8 (I): 0.855 0.114 -1.641 -0.411 0.528 0.181 RESID 9 (T): -0.732 0.185 -0.459 0.450 ----- -0.135 RESID 10 (L): -2.313 -0.105 -1.195 -0.188 1.296 -0.166 RESID 11 (T): -1.617 0.161 -0.871 0.930 ----- -0.292 RESID 12 (V): -0.624 -0.076 -0.113 0.065 0.028 0.066 RESID 13 (G): -1.400 ----- -1.531 0.464 ----- 0.236 RESID 14 (F): -2.687 -0.118 0.346 1.672 -0.167 0.131 RESID 15 (G): -1.239 ----- -1.427 0.428 ----- 0.220 RESID 16 (I): -1.951 -0.152 1.276 0.763 -0.925 0.823 RESID 17 (L): 1.978 -0.003 -0.468 0.324 -0.336 0.472 RESID 18 (I): -1.553 0.106 0.279 -0.878 -1.053 1.042 RESID 19 (F): -0.493 0.150 -0.763 -0.472 0.327 0.867 RESID 20 (S): 0.140 -0.192 0.596 1.764 ----- 0.184 RESID 21 (L): 1.560 -0.045 -0.154 0.270 -0.075 0.576 RESID 22 (I): 0.636 0.016 0.346 0.283 0.463 0.194 RESID 23 (V): -1.008 -0.336 -0.420 0.898 -0.001 0.801 RESID 24 (T): -2.135 0.236 0.115 0.770 ----- -0.167 RESID 25 (Y): -1.397 -0.159 0.839 0.447 0.337 0.117 RESID 26 (C): -1.487 0.046 -0.120 -0.393 -0.346 0.327 RESID 27 (I): -2.322 0.242 -0.074 -1.104 -0.020 0.669 RESID 28 (N): -0.597 0.116 -0.945 -0.923 1.510 0.195 RESID 29 (A): -2.002 0.377 -0.850 -1.456 0.702 0.100 RESID 30 (K): -1.891 0.345 -2.367 -3.558 -0.266 -0.151 RESID 31 (A): -0.126 0.147 -2.524 -1.843 1.303 0.056 RESID 32 (D): -1.911 0.167 -2.532 -3.673 -0.339 -0.067 RESID 33 (V): -3.200 0.395 -2.639 -3.731 1.092 0.048 RESID 34 (L): 1.722 0.524 -0.822 -2.519 0.564 -0.197 RESID 35 (F): 2.756 -0.021 0.375 1.513 0.080 0.253 RESID 36 (I): -2.790 0.387 -1.134 -0.365 4.219 -0.422 RESID 37 (A): -1.091 0.231 ----- -1.424 -0.330 -0.617 RESID 38 (P): ----- -0.060 0.890 0.207 -0.509 ----- RESID 39 (R): 1.857 -0.371 0.790 0.371 -0.603 -0.290 RESID 40 (E): 0.523 -0.146 ----- 0.784 0.216 -0.425 RESID 41 (P): ----- 0.042 1.050 0.772 1.531 ----- RESID 42 (G): 0.759 ----- 0.043 0.098 ----- 0.506 RESID 43 (A): 2.013 -0.259 0.964 1.261 -1.531 0.303 RESID 44 (V): -6.222 0.267 -0.352 -2.117 1.444 -0.529 RESID 45 (S): -3.227 -0.317 -0.747 -0.058 -0.451 -0.404 DATA CS_STAT_INFO N RMS: 1.916 ppm Count: 42 Average Difference: 0.771 +/- 1.775 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 47 Average Difference: -0.060 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 42 Average Difference: 0.514 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 44 Average Difference: 0.302 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 37 Average Difference: -0.151 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 42 Average Difference: -0.131 +/- 0.401 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.421 -1.783 RESID 2 (S): HA 4.435 4.435 4.303 0.132 RESID 2 (S): C 174.655 174.655 175.960 -1.305 RESID 2 (S): CA 58.287 58.287 59.881 -1.594 RESID 2 (S): CB 64.193 64.193 62.575 1.618 RESID 2 (S): H 8.068 8.068 8.521 -0.453 RESID 3 (K): N 122.754 122.754 121.521 1.233 RESID 3 (K): HA 4.206 4.206 3.997 0.209 RESID 3 (K): C 177.164 177.164 178.625 -1.461 RESID 3 (K): CA 58.053 58.053 59.176 -1.123 RESID 3 (K): CB 32.028 32.028 32.295 -0.267 RESID 3 (K): H 8.368 8.368 8.284 0.084 RESID 4 (E): N 118.462 118.462 119.640 -1.178 RESID 4 (E): HA 4.038 4.038 4.048 -0.010 RESID 4 (E): C 177.164 177.164 179.079 -1.915 RESID 4 (E): CA 59.285 59.285 59.386 -0.101 RESID 4 (E): CB 28.765 28.765 29.116 -0.351 RESID 4 (E): H 8.411 8.411 7.755 0.656 RESID 5 (L): N 119.346 119.346 119.695 -0.349 RESID 5 (L): HA 4.176 4.176 4.077 0.099 RESID 5 (L): C 179.105 179.105 179.149 -0.044 RESID 5 (L): CA 57.075 57.075 57.634 -0.559 RESID 5 (L): CB 41.846 41.846 40.956 0.890 RESID 5 (L): H 7.879 7.879 7.829 0.050 RESID 6 (E): N 120.818 120.818 120.180 0.638 RESID 6 (E): HA 3.976 3.976 4.037 -0.061 RESID 6 (E): C 177.071 177.071 179.411 -2.340 RESID 6 (E): CA 59.251 59.251 59.449 -0.198 RESID 6 (E): CB 28.428 28.428 29.389 -0.961 RESID 6 (E): H 8.349 8.349 7.621 0.728 RESID 7 (L): N 118.820 118.820 120.205 -1.385 RESID 7 (L): HA 4.094 4.094 3.970 0.124 RESID 7 (L): C 179.724 179.724 179.337 0.387 RESID 7 (L): CA 58.028 58.028 58.166 -0.138 RESID 7 (L): CB 41.906 41.906 41.987 -0.081 RESID 7 (L): H 8.219 8.219 7.981 0.238 RESID 8 (I): N 120.124 120.124 119.563 0.561 RESID 8 (I): HA 3.721 3.721 3.708 0.013 RESID 8 (I): C 176.524 176.524 178.262 -1.738 RESID 8 (I): CA 65.101 65.101 65.072 0.029 RESID 8 (I): CB 38.054 38.054 37.689 0.365 RESID 8 (I): H 8.336 8.336 7.717 0.619 RESID 9 (T): N 116.052 116.052 116.848 -0.796 RESID 9 (T): HA 4.204 4.204 3.993 0.211 RESID 9 (T): C 176.094 176.094 176.641 -0.547 RESID 9 (T): CA 67.399 67.399 66.710 0.689 RESID 9 (T): H 7.900 7.900 8.064 -0.164 RESID 10 (L): N 119.799 119.799 121.839 -2.040 RESID 10 (L): HA 3.975 3.975 4.079 -0.104 RESID 10 (L): C 177.752 177.752 178.068 -0.316 RESID 10 (L): CA 58.277 58.277 58.416 -0.139 RESID 10 (L): CB 42.380 42.380 42.003 0.377 RESID 10 (L): H 8.045 8.045 8.365 -0.320 RESID 11 (T): N 114.472 114.472 116.871 -2.399 RESID 11 (T): HA 4.200 4.200 3.898 0.302 RESID 11 (T): C 176.296 176.296 176.810 -0.514 RESID 11 (T): CA 68.061 68.061 68.196 -0.135 RESID 11 (T): H 7.904 7.904 8.039 -0.135 RESID 12 (V): N 120.338 120.338 120.932 -0.594 RESID 12 (V): HA 3.562 3.562 3.625 -0.063 RESID 12 (V): C 177.759 177.759 177.907 -0.148 RESID 12 (V): CA 66.924 66.924 66.933 -0.009 RESID 12 (V): CB 31.566 31.566 31.618 -0.052 RESID 12 (V): H 8.297 8.297 7.753 0.544 RESID 13 (G): N 106.329 106.329 108.084 -1.755 RESID 13 (G): C 174.383 174.383 175.872 -1.489 RESID 13 (G): CA 47.753 47.753 47.310 0.442 RESID 13 (G): H 8.519 8.519 7.827 0.692 RESID 14 (F): N 120.488 120.488 123.122 -2.634 RESID 14 (F): HA 4.200 4.200 4.271 -0.071 RESID 14 (F): C 177.591 177.591 177.332 0.259 RESID 14 (F): CA 61.622 61.622 60.448 1.174 RESID 14 (F): CB 38.916 38.916 39.120 -0.204 RESID 14 (F): H 8.641 8.641 8.802 -0.161 RESID 15 (G): N 106.569 106.569 107.947 -1.378 RESID 15 (G): C 174.533 174.533 175.921 -1.388 RESID 15 (G): CA 47.632 47.632 47.249 0.383 RESID 15 (G): H 8.573 8.573 8.086 0.487 RESID 16 (I): N 120.720 120.720 123.025 -2.305 RESID 16 (I): HA 3.625 3.625 3.734 -0.109 RESID 16 (I): C 178.658 178.658 177.347 1.311 RESID 16 (I): CA 65.430 65.430 64.733 0.697 RESID 16 (I): CB 37.188 37.188 38.070 -0.882 RESID 16 (I): H 8.573 8.573 7.902 0.671 RESID 17 (L): N 123.135 123.135 121.370 1.765 RESID 17 (L): HA 3.953 3.953 3.884 0.069 RESID 17 (L): C 178.226 178.226 178.519 -0.293 RESID 17 (L): CA 58.917 58.917 58.559 0.359 RESID 17 (L): CB 41.546 41.546 41.892 -0.346 RESID 17 (L): H 8.191 8.191 7.827 0.364 RESID 18 (I): N 117.937 117.937 119.386 -1.449 RESID 18 (I): HA 3.563 3.563 3.397 0.166 RESID 18 (I): C 177.812 177.812 177.612 0.200 RESID 18 (I): CA 64.670 64.670 65.672 -1.002 RESID 18 (I): CB 36.512 36.512 37.644 -1.132 RESID 18 (I): H 8.455 8.455 7.401 1.054 RESID 19 (F): N 119.250 119.250 119.264 -0.014 RESID 19 (F): HA 4.097 4.097 3.918 0.179 RESID 19 (F): C 177.133 177.133 177.882 -0.749 RESID 19 (F): CA 61.902 61.902 62.480 -0.578 RESID 19 (F): CB 39.280 39.280 38.989 0.291 RESID 19 (F): H 8.629 8.629 7.873 0.756 RESID 20 (S): N 114.851 114.851 115.252 -0.401 RESID 20 (S): HA 4.049 4.049 4.127 -0.078 RESID 20 (S): C 177.062 177.062 176.597 0.465 RESID 20 (S): CA 63.443 63.443 62.226 1.217 RESID 20 (S): H 8.588 8.588 8.632 -0.044 RESID 21 (L): N 124.926 124.926 123.133 1.793 RESID 21 (L): HA 4.022 4.022 4.096 -0.074 RESID 21 (L): C 178.183 178.183 178.653 -0.470 RESID 21 (L): CA 58.331 58.331 57.947 0.384 RESID 21 (L): CB 41.771 41.771 42.127 -0.356 RESID 21 (L): H 8.194 8.194 7.882 0.312 RESID 22 (I): N 119.416 119.416 118.663 0.753 RESID 22 (I): HA 3.612 3.612 3.626 -0.014 RESID 22 (I): C 178.539 178.539 178.353 0.186 RESID 22 (I): CA 65.961 65.961 64.889 1.071 RESID 22 (I): CB 37.864 37.864 36.491 1.373 RESID 22 (I): H 8.173 8.173 8.411 -0.238 RESID 23 (V): N 119.631 119.631 120.494 -0.863 RESID 23 (V): HA 3.351 3.351 3.602 -0.251 RESID 23 (V): C 177.480 177.480 177.756 -0.276 RESID 23 (V): CA 67.804 67.804 67.453 0.351 RESID 23 (V): CB 31.371 31.371 31.879 -0.508 RESID 23 (V): H 8.517 8.517 8.063 0.454 RESID 24 (T): N 115.196 115.196 117.248 -2.052 RESID 24 (T): HA 4.212 4.212 3.910 0.302 RESID 24 (T): C 176.559 176.559 176.447 0.112 RESID 24 (T): CA 68.061 68.061 67.171 0.890 RESID 24 (T): H 8.009 8.009 7.851 0.158 RESID 25 (Y): N 121.989 121.989 123.272 -1.283 RESID 25 (Y): HA 4.035 4.035 4.146 -0.111 RESID 25 (Y): C 177.742 177.742 177.097 0.645 RESID 25 (Y): CA 62.488 62.488 62.080 0.408 RESID 25 (Y): CB 38.766 38.766 38.630 0.136 RESID 25 (Y): H 8.447 8.447 8.665 -0.218 RESID 26 (C): N 117.031 117.031 118.112 -1.081 RESID 26 (C): HA 3.929 3.929 4.047 -0.118 RESID 26 (C): C 176.855 176.855 177.398 -0.543 RESID 26 (C): CA 64.377 64.377 63.934 0.443 RESID 26 (C): CB 27.291 27.291 26.622 0.669 RESID 26 (C): H 8.456 8.456 8.166 0.290 RESID 27 (I): N 118.019 118.019 121.215 -3.196 RESID 27 (I): HA 3.725 3.725 3.542 0.183 RESID 27 (I): C 177.543 177.543 177.635 -0.092 RESID 27 (I): CA 64.655 64.655 65.704 -1.049 RESID 27 (I): CB 37.691 37.691 37.758 -0.067 RESID 27 (I): H 8.460 8.460 8.096 0.364 RESID 28 (N): N 117.725 117.725 118.157 -0.432 RESID 28 (N): HA 4.466 4.466 4.289 0.177 RESID 28 (N): C 176.330 176.330 177.328 -0.998 RESID 28 (N): CA 56.054 56.054 56.410 -0.356 RESID 28 (N): CB 39.569 39.569 37.875 1.694 RESID 28 (N): H 7.933 7.933 8.132 -0.199 RESID 29 (A): N 120.930 120.930 123.037 -2.107 RESID 29 (A): HA 4.125 4.125 3.961 0.164 RESID 29 (A): C 178.485 178.485 179.301 -0.816 RESID 29 (A): CA 53.646 53.646 54.854 -1.208 RESID 29 (A): CB 18.803 18.803 18.366 0.437 RESID 29 (A): H 8.116 8.116 7.707 0.409 RESID 30 (K): N 116.477 116.477 118.611 -2.134 RESID 30 (K): HA 4.293 4.293 3.952 0.341 RESID 30 (K): C 176.352 176.352 178.585 -2.233 RESID 30 (K): CA 55.901 55.901 58.777 -2.876 RESID 30 (K): CB 32.146 32.146 32.216 -0.070 RESID 30 (K): H 7.710 7.710 7.618 0.092 RESID 31 (A): N 122.148 122.148 122.210 -0.062 RESID 31 (A): HA 4.233 4.233 4.263 -0.031 RESID 31 (A): C 177.308 177.308 179.684 -2.376 RESID 31 (A): CA 53.342 53.342 54.560 -1.218 RESID 31 (A): CB 19.468 19.468 19.157 0.311 RESID 31 (A): H 7.881 7.881 7.930 -0.049 RESID 32 (D): N 117.233 117.233 120.327 -3.094 RESID 32 (D): HA 4.528 4.528 4.531 -0.003 RESID 32 (D): C 176.069 176.069 178.930 -2.861 RESID 32 (D): CA 54.773 54.773 57.299 -2.526 RESID 32 (D): CB 40.220 40.220 40.059 0.161 RESID 32 (D): H 8.251 8.251 8.408 -0.157 RESID 33 (V): N 116.751 116.751 118.970 -2.219 RESID 33 (V): HA 4.102 4.102 3.794 0.308 RESID 33 (V): C 175.474 175.474 177.292 -1.818 RESID 33 (V): CA 62.618 62.618 65.191 -2.573 RESID 33 (V): CB 32.807 32.807 31.488 1.319 RESID 33 (V): H 7.647 7.647 7.939 -0.292 RESID 34 (L): N 121.923 121.923 119.135 2.788 RESID 34 (L): HA 4.264 4.264 4.210 0.054 RESID 34 (L): C 176.502 176.502 176.012 0.490 RESID 34 (L): CA 55.303 55.303 55.179 0.124 RESID 34 (L): CB 42.665 42.665 42.187 0.478 RESID 34 (L): H 7.876 7.876 8.011 -0.135 RESID 35 (F): N 118.600 118.600 119.932 -1.332 RESID 35 (F): HA 4.595 4.595 4.640 -0.045 RESID 35 (F): C 175.009 175.009 174.877 0.132 RESID 35 (F): CA 57.958 57.958 56.858 1.101 RESID 35 (F): CB 39.289 39.289 39.805 -0.516 RESID 35 (F): H 7.788 7.788 7.579 0.209 RESID 36 (I): N 119.235 119.235 119.650 -0.415 RESID 36 (I): HA 4.106 4.106 3.748 0.358 RESID 36 (I): C 174.800 174.800 175.552 -0.752 RESID 36 (I): CA 60.816 60.816 61.276 -0.459 RESID 36 (I): CB 38.959 38.959 35.452 3.507 RESID 36 (I): H 7.489 7.489 8.434 -0.945 RESID 37 (A): N 126.894 126.894 125.355 1.539 RESID 37 (A): HA 4.523 4.523 4.285 0.238 RESID 37 (A): CA 50.662 50.662 51.877 -1.215 RESID 37 (A): CB 18.385 18.385 18.709 -0.324 RESID 37 (A): H 7.923 7.923 8.156 -0.233 RESID 38 (P): HA 4.406 4.406 4.487 -0.081 RESID 38 (P): C 176.806 176.806 175.884 0.922 RESID 38 (P): CA 62.982 62.982 62.681 0.301 RESID 38 (P): CB 31.849 31.849 32.557 -0.708 RESID 39 (R): N 119.994 119.994 120.178 -0.184 RESID 39 (R): HA 4.300 4.300 4.657 -0.357 RESID 39 (R): C 175.960 175.960 175.840 0.120 RESID 39 (R): CA 55.808 55.808 55.259 0.549 RESID 39 (R): CB 31.008 31.008 31.637 -0.629 RESID 39 (R): H 8.088 8.088 8.238 -0.150 RESID 40 (E): N 122.023 122.023 123.759 -1.736 RESID 40 (E): HA 4.592 4.592 4.343 0.249 RESID 40 (E): CA 54.111 54.111 54.970 -0.859 RESID 40 (E): CB 29.669 29.669 29.898 -0.229 RESID 40 (E): H 8.179 8.179 8.640 -0.461 RESID 41 (P): HA 4.395 4.395 4.180 0.215 RESID 41 (P): C 177.650 177.650 176.761 0.889 RESID 41 (P): CA 63.721 63.721 63.626 0.095 RESID 41 (P): CB 31.794 31.794 30.256 1.538 RESID 42 (G): N 108.968 108.968 113.113 -4.145 RESID 42 (G): C 173.943 173.943 175.434 -1.491 RESID 42 (G): CA 45.307 45.307 44.754 0.553 RESID 42 (G): H 8.387 8.387 8.265 0.122 RESID 43 (A): N 123.557 123.557 123.568 -0.011 RESID 43 (A): HA 4.320 4.320 4.076 0.244 RESID 43 (A): C 177.613 177.613 178.410 -0.797 RESID 43 (A): CA 52.536 52.536 55.049 -2.513 RESID 43 (A): CB 19.258 19.258 18.426 0.832 RESID 43 (A): H 7.963 7.963 8.003 -0.040 RESID 44 (V): N 118.502 118.502 118.900 -0.398 RESID 44 (V): HA 4.105 4.105 3.891 0.214 RESID 44 (V): C 175.735 175.735 177.853 -2.118 RESID 44 (V): CA 62.019 62.019 64.606 -2.587 RESID 44 (V): CB 32.901 32.901 31.688 1.213 RESID 44 (V): H 7.940 7.940 7.872 0.068 RESID 45 (S): N 119.252 119.252 114.233 5.019 RESID 45 (S): HA 4.438 4.438 4.394 0.044 RESID 45 (S): C 172.924 172.924 175.199 -2.275 RESID 45 (S): CA 57.844 57.844 60.028 -2.184 RESID 45 (S): CB 64.261 64.261 63.374 0.887 RESID 45 (S): H 8.082 8.082 8.165 -0.083 N HA C CA CB H RESID 3 (K): 1.233 0.209 -1.461 -1.123 -0.267 0.084 RESID 4 (E): -1.178 -0.010 -1.915 -0.101 -0.351 0.656 RESID 5 (L): -0.349 0.099 -0.044 -0.559 0.890 0.050 RESID 6 (E): 0.638 -0.061 -2.340 -0.198 -0.961 0.728 RESID 7 (L): -1.385 0.124 0.387 -0.138 -0.081 0.238 RESID 8 (I): 0.561 0.013 -1.738 0.029 0.365 0.619 RESID 9 (T): -0.796 0.211 -0.547 0.689 ----- -0.164 RESID 10 (L): -2.040 -0.104 -0.316 -0.139 0.377 -0.320 RESID 11 (T): -2.399 0.302 -0.514 -0.135 ----- -0.135 RESID 12 (V): -0.594 -0.063 -0.148 -0.009 -0.052 0.544 RESID 13 (G): -1.755 ----- -1.489 0.442 ----- 0.692 RESID 14 (F): -2.634 -0.071 0.259 1.174 -0.204 -0.161 RESID 15 (G): -1.378 ----- -1.388 0.383 ----- 0.487 RESID 16 (I): -2.305 -0.109 1.311 0.697 -0.882 0.671 RESID 17 (L): 1.765 0.069 -0.293 0.359 -0.346 0.364 RESID 18 (I): -1.449 0.166 0.200 -1.002 -1.132 1.054 RESID 19 (F): -0.014 0.179 -0.749 -0.578 0.291 0.756 RESID 20 (S): -0.401 -0.078 0.465 1.217 ----- -0.044 RESID 21 (L): 1.793 -0.074 -0.470 0.384 -0.356 0.312 RESID 22 (I): 0.753 -0.014 0.186 1.071 1.373 -0.238 RESID 23 (V): -0.863 -0.251 -0.276 0.351 -0.508 0.454 RESID 24 (T): -2.052 0.302 0.112 0.890 ----- 0.158 RESID 25 (Y): -1.283 -0.111 0.645 0.408 0.136 -0.218 RESID 26 (C): -1.081 -0.118 -0.543 0.443 0.669 0.290 RESID 27 (I): -3.196 0.183 -0.092 -1.049 -0.067 0.364 RESID 28 (N): -0.432 0.177 -0.998 -0.356 1.694 -0.199 RESID 29 (A): -2.107 0.164 -0.816 -1.208 0.437 0.409 RESID 30 (K): -2.134 0.341 -2.233 -2.876 -0.070 0.092 RESID 31 (A): -0.062 -0.031 -2.376 -1.218 0.311 -0.049 RESID 32 (D): -3.094 -0.003 -2.861 -2.526 0.161 -0.157 RESID 33 (V): -2.219 0.308 -1.818 -2.573 1.319 -0.292 RESID 34 (L): 2.788 0.054 0.490 0.124 0.478 -0.135 RESID 35 (F): -1.332 -0.045 0.132 1.101 -0.516 0.209 RESID 36 (I): -0.415 0.358 -0.752 -0.459 3.507 -0.945 RESID 37 (A): 1.539 0.238 ----- -1.215 -0.324 -0.233 RESID 38 (P): ----- -0.081 0.922 0.301 -0.708 ----- RESID 39 (R): -0.184 -0.357 0.120 0.549 -0.629 -0.150 RESID 40 (E): -1.736 0.249 ----- -0.859 -0.229 -0.461 RESID 41 (P): ----- 0.215 0.889 0.095 1.538 ----- RESID 42 (G): -4.145 ----- -1.491 0.553 ----- 0.122 RESID 43 (A): -0.011 0.244 -0.797 -2.513 0.832 -0.040 RESID 44 (V): -0.398 0.214 -2.118 -2.587 1.213 0.068 RESID 45 (S): 5.019 0.044 -2.275 -2.184 0.887 -0.083 DATA CS_STAT_INFO N RMS: 1.861 ppm Count: 42 Average Difference: 0.741 +/- 1.728 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 47 Average Difference: -0.070 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 42 Average Difference: 0.668 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 44 Average Difference: 0.362 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 37 Average Difference: -0.281 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 42 Average Difference: -0.118 +/- 0.405 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.190 -0.552 RESID 2 (S): HA 4.435 4.435 4.142 0.293 RESID 2 (S): C 174.655 174.655 175.154 -0.499 RESID 2 (S): CA 58.287 58.287 58.395 -0.109 RESID 2 (S): CB 64.193 64.193 63.072 1.121 RESID 2 (S): H 8.068 8.068 8.515 -0.447 RESID 3 (K): N 122.754 122.754 121.846 0.908 RESID 3 (K): HA 4.206 4.206 4.019 0.187 RESID 3 (K): C 177.164 177.164 178.147 -0.983 RESID 3 (K): CA 58.053 58.053 59.139 -1.087 RESID 3 (K): CB 32.028 32.028 32.651 -0.623 RESID 3 (K): H 8.368 8.368 8.449 -0.081 RESID 4 (E): N 118.462 118.462 119.108 -0.646 RESID 4 (E): HA 4.038 4.038 4.106 -0.068 RESID 4 (E): C 177.164 177.164 178.976 -1.812 RESID 4 (E): CA 59.285 59.285 59.279 0.006 RESID 4 (E): CB 28.765 28.765 29.050 -0.285 RESID 4 (E): H 8.411 8.411 8.761 -0.350 RESID 5 (L): N 119.346 119.346 120.193 -0.847 RESID 5 (L): HA 4.176 4.176 4.011 0.165 RESID 5 (L): C 179.105 179.105 179.134 -0.029 RESID 5 (L): CA 57.075 57.075 57.890 -0.815 RESID 5 (L): CB 41.846 41.846 41.670 0.176 RESID 5 (L): H 7.879 7.879 8.004 -0.125 RESID 6 (E): N 120.818 120.818 120.203 0.615 RESID 6 (E): HA 3.976 3.976 3.950 0.026 RESID 6 (E): C 177.071 177.071 179.313 -2.242 RESID 6 (E): CA 59.251 59.251 59.847 -0.596 RESID 6 (E): CB 28.428 28.428 29.655 -1.227 RESID 6 (E): H 8.349 8.349 7.967 0.382 RESID 7 (L): N 118.820 118.820 120.366 -1.546 RESID 7 (L): HA 4.094 4.094 3.924 0.170 RESID 7 (L): C 179.724 179.724 179.075 0.649 RESID 7 (L): CA 58.028 58.028 58.310 -0.282 RESID 7 (L): CB 41.906 41.906 41.732 0.174 RESID 7 (L): H 8.219 8.219 8.412 -0.193 RESID 8 (I): N 120.124 120.124 119.686 0.438 RESID 8 (I): HA 3.721 3.721 3.666 0.055 RESID 8 (I): C 176.524 176.524 178.307 -1.783 RESID 8 (I): CA 65.101 65.101 65.081 0.020 RESID 8 (I): CB 38.054 38.054 36.919 1.135 RESID 8 (I): H 8.336 8.336 7.875 0.461 RESID 9 (T): N 116.052 116.052 116.787 -0.735 RESID 9 (T): HA 4.204 4.204 3.956 0.248 RESID 9 (T): C 176.094 176.094 177.042 -0.948 RESID 9 (T): CA 67.399 67.399 67.306 0.093 RESID 9 (T): H 7.900 7.900 8.299 -0.399 RESID 10 (L): N 119.799 119.799 122.034 -2.235 RESID 10 (L): HA 3.975 3.975 3.999 -0.024 RESID 10 (L): C 177.752 177.752 178.519 -0.767 RESID 10 (L): CA 58.277 58.277 58.292 -0.015 RESID 10 (L): CB 42.380 42.380 41.847 0.533 RESID 10 (L): H 8.045 8.045 8.365 -0.320 RESID 11 (T): N 114.472 114.472 116.463 -1.991 RESID 11 (T): HA 4.200 4.200 3.970 0.230 RESID 11 (T): C 176.296 176.296 177.074 -0.778 RESID 11 (T): CA 68.061 68.061 67.204 0.857 RESID 11 (T): H 7.904 7.904 8.484 -0.580 RESID 12 (V): N 120.338 120.338 120.596 -0.258 RESID 12 (V): HA 3.562 3.562 3.824 -0.262 RESID 12 (V): C 177.759 177.759 178.202 -0.443 RESID 12 (V): CA 66.924 66.924 65.985 0.939 RESID 12 (V): CB 31.566 31.566 30.973 0.593 RESID 12 (V): H 8.297 8.297 8.173 0.124 RESID 13 (G): N 106.329 106.329 108.276 -1.947 RESID 13 (G): C 174.383 174.383 175.982 -1.599 RESID 13 (G): CA 47.753 47.753 47.299 0.454 RESID 13 (G): H 8.519 8.519 7.908 0.611 RESID 14 (F): N 120.488 120.488 123.260 -2.772 RESID 14 (F): HA 4.200 4.200 4.249 -0.049 RESID 14 (F): C 177.591 177.591 177.324 0.267 RESID 14 (F): CA 61.622 61.622 60.623 0.999 RESID 14 (F): CB 38.916 38.916 39.080 -0.164 RESID 14 (F): H 8.641 8.641 8.689 -0.048 RESID 15 (G): N 106.569 106.569 107.275 -0.706 RESID 15 (G): C 174.533 174.533 176.318 -1.785 RESID 15 (G): CA 47.632 47.632 47.230 0.402 RESID 15 (G): H 8.573 8.573 8.118 0.455 RESID 16 (I): N 120.720 120.720 122.832 -2.112 RESID 16 (I): HA 3.625 3.625 3.956 -0.331 RESID 16 (I): C 178.658 178.658 177.635 1.023 RESID 16 (I): CA 65.430 65.430 63.984 1.446 RESID 16 (I): CB 37.188 37.188 37.528 -0.340 RESID 16 (I): H 8.573 8.573 7.902 0.671 RESID 17 (L): N 123.135 123.135 121.379 1.756 RESID 17 (L): HA 3.953 3.953 3.891 0.062 RESID 17 (L): C 178.226 178.226 179.146 -0.920 RESID 17 (L): CA 58.917 58.917 58.545 0.371 RESID 17 (L): CB 41.546 41.546 41.819 -0.273 RESID 17 (L): H 8.191 8.191 8.011 0.180 RESID 18 (I): N 117.937 117.937 119.448 -1.511 RESID 18 (I): HA 3.563 3.563 3.412 0.151 RESID 18 (I): C 177.812 177.812 177.678 0.134 RESID 18 (I): CA 64.670 64.670 65.577 -0.907 RESID 18 (I): CB 36.512 36.512 37.644 -1.132 RESID 18 (I): H 8.455 8.455 7.475 0.980 RESID 19 (F): N 119.250 119.250 119.520 -0.270 RESID 19 (F): HA 4.097 4.097 4.005 0.092 RESID 19 (F): C 177.133 177.133 177.791 -0.658 RESID 19 (F): CA 61.902 61.902 62.112 -0.210 RESID 19 (F): CB 39.280 39.280 38.721 0.559 RESID 19 (F): H 8.629 8.629 7.745 0.884 RESID 20 (S): N 114.851 114.851 115.711 -0.860 RESID 20 (S): HA 4.049 4.049 4.106 -0.057 RESID 20 (S): C 177.062 177.062 176.796 0.266 RESID 20 (S): CA 63.443 63.443 62.283 1.160 RESID 20 (S): H 8.588 8.588 8.699 -0.111 RESID 21 (L): N 124.926 124.926 123.426 1.500 RESID 21 (L): HA 4.022 4.022 4.088 -0.066 RESID 21 (L): C 178.183 178.183 178.167 0.016 RESID 21 (L): CA 58.331 58.331 58.286 0.045 RESID 21 (L): CB 41.771 41.771 42.112 -0.341 RESID 21 (L): H 8.194 8.194 7.634 0.560 RESID 22 (I): N 119.416 119.416 118.985 0.431 RESID 22 (I): HA 3.612 3.612 3.587 0.025 RESID 22 (I): C 178.539 178.539 178.358 0.181 RESID 22 (I): CA 65.961 65.961 65.436 0.525 RESID 22 (I): CB 37.864 37.864 37.389 0.475 RESID 22 (I): H 8.173 8.173 7.895 0.278 RESID 23 (V): N 119.631 119.631 120.310 -0.679 RESID 23 (V): HA 3.351 3.351 3.755 -0.404 RESID 23 (V): C 177.480 177.480 178.108 -0.628 RESID 23 (V): CA 67.804 67.804 67.177 0.627 RESID 23 (V): CB 31.371 31.371 31.271 0.100 RESID 23 (V): H 8.517 8.517 8.011 0.506 RESID 24 (T): N 115.196 115.196 117.446 -2.250 RESID 24 (T): HA 4.212 4.212 3.943 0.269 RESID 24 (T): C 176.559 176.559 176.439 0.120 RESID 24 (T): CA 68.061 68.061 67.266 0.795 RESID 24 (T): H 8.009 8.009 8.107 -0.098 RESID 25 (Y): N 121.989 121.989 122.794 -0.805 RESID 25 (Y): HA 4.035 4.035 4.153 -0.118 RESID 25 (Y): C 177.742 177.742 177.001 0.741 RESID 25 (Y): CA 62.488 62.488 62.172 0.316 RESID 25 (Y): CB 38.766 38.766 38.460 0.306 RESID 25 (Y): H 8.447 8.447 8.536 -0.089 RESID 26 (C): N 117.031 117.031 118.484 -1.453 RESID 26 (C): HA 3.929 3.929 3.997 -0.068 RESID 26 (C): C 176.855 176.855 177.033 -0.178 RESID 26 (C): CA 64.377 64.377 64.813 -0.436 RESID 26 (C): CB 27.291 27.291 27.608 -0.317 RESID 26 (C): H 8.456 8.456 7.917 0.539 RESID 27 (I): N 118.019 118.019 120.513 -2.494 RESID 27 (I): HA 3.725 3.725 3.503 0.222 RESID 27 (I): C 177.543 177.543 177.446 0.097 RESID 27 (I): CA 64.655 64.655 65.734 -1.079 RESID 27 (I): CB 37.691 37.691 37.739 -0.048 RESID 27 (I): H 8.460 8.460 7.880 0.580 RESID 28 (N): N 117.725 117.725 118.240 -0.515 RESID 28 (N): HA 4.466 4.466 4.206 0.260 RESID 28 (N): C 176.330 176.330 177.286 -0.956 RESID 28 (N): CA 56.054 56.054 56.330 -0.276 RESID 28 (N): CB 39.569 39.569 38.344 1.225 RESID 28 (N): H 7.933 7.933 8.169 -0.236 RESID 29 (A): N 120.930 120.930 123.227 -2.297 RESID 29 (A): HA 4.125 4.125 3.927 0.198 RESID 29 (A): C 178.485 178.485 178.952 -0.467 RESID 29 (A): CA 53.646 53.646 54.843 -1.197 RESID 29 (A): CB 18.803 18.803 18.357 0.446 RESID 29 (A): H 8.116 8.116 7.684 0.432 RESID 30 (K): N 116.477 116.477 118.478 -2.001 RESID 30 (K): HA 4.293 4.293 3.980 0.313 RESID 30 (K): C 176.352 176.352 178.460 -2.108 RESID 30 (K): CA 55.901 55.901 58.802 -2.901 RESID 30 (K): CB 32.146 32.146 32.277 -0.131 RESID 30 (K): H 7.710 7.710 7.837 -0.127 RESID 31 (A): N 122.148 122.148 121.895 0.253 RESID 31 (A): HA 4.233 4.233 4.400 -0.167 RESID 31 (A): C 177.308 177.308 179.639 -2.331 RESID 31 (A): CA 53.342 53.342 54.279 -0.937 RESID 31 (A): CB 19.468 19.468 19.224 0.244 RESID 31 (A): H 7.881 7.881 8.013 -0.132 RESID 32 (D): N 117.233 117.233 120.920 -3.687 RESID 32 (D): HA 4.528 4.528 4.315 0.213 RESID 32 (D): C 176.069 176.069 178.842 -2.773 RESID 32 (D): CA 54.773 54.773 57.157 -2.384 RESID 32 (D): CB 40.220 40.220 40.220 -0.000 RESID 32 (D): H 8.251 8.251 8.121 0.130 RESID 33 (V): N 116.751 116.751 119.027 -2.276 RESID 33 (V): HA 4.102 4.102 3.830 0.272 RESID 33 (V): C 175.474 175.474 176.661 -1.187 RESID 33 (V): CA 62.618 62.618 65.065 -2.447 RESID 33 (V): CB 32.807 32.807 31.638 1.169 RESID 33 (V): H 7.647 7.647 7.767 -0.120 RESID 34 (L): N 121.923 121.923 119.024 2.899 RESID 34 (L): HA 4.264 4.264 4.446 -0.182 RESID 34 (L): C 176.502 176.502 176.421 0.081 RESID 34 (L): CA 55.303 55.303 54.970 0.333 RESID 34 (L): CB 42.665 42.665 42.176 0.489 RESID 34 (L): H 7.876 7.876 7.881 -0.005 RESID 35 (F): N 118.600 118.600 121.285 -2.685 RESID 35 (F): HA 4.595 4.595 4.610 -0.015 RESID 35 (F): C 175.009 175.009 175.114 -0.105 RESID 35 (F): CA 57.958 57.958 57.220 0.738 RESID 35 (F): CB 39.289 39.289 37.889 1.400 RESID 35 (F): H 7.788 7.788 8.117 -0.329 RESID 36 (I): N 119.235 119.235 118.777 0.458 RESID 36 (I): HA 4.106 4.106 3.642 0.464 RESID 36 (I): C 174.800 174.800 175.424 -0.624 RESID 36 (I): CA 60.816 60.816 61.777 -0.961 RESID 36 (I): CB 38.959 38.959 35.896 3.063 RESID 36 (I): H 7.489 7.489 8.186 -0.697 RESID 37 (A): N 126.894 126.894 121.949 4.945 RESID 37 (A): HA 4.523 4.523 4.214 0.309 RESID 37 (A): CA 50.662 50.662 51.790 -1.128 RESID 37 (A): CB 18.385 18.385 18.649 -0.265 RESID 37 (A): H 7.923 7.923 7.811 0.112 RESID 38 (P): HA 4.406 4.406 4.454 -0.048 RESID 38 (P): C 176.806 176.806 175.884 0.922 RESID 38 (P): CA 62.982 62.982 62.813 0.169 RESID 38 (P): CB 31.849 31.849 32.552 -0.703 RESID 39 (R): N 119.994 119.994 120.632 -0.638 RESID 39 (R): HA 4.300 4.300 4.605 -0.305 RESID 39 (R): C 175.960 175.960 176.058 -0.098 RESID 39 (R): CA 55.808 55.808 55.256 0.552 RESID 39 (R): CB 31.008 31.008 31.265 -0.257 RESID 39 (R): H 8.088 8.088 8.223 -0.135 RESID 40 (E): N 122.023 122.023 120.989 1.034 RESID 40 (E): HA 4.592 4.592 4.436 0.156 RESID 40 (E): CA 54.111 54.111 54.493 -0.383 RESID 40 (E): CB 29.669 29.669 29.548 0.121 RESID 40 (E): H 8.179 8.179 8.528 -0.349 RESID 41 (P): HA 4.395 4.395 4.389 0.006 RESID 41 (P): C 177.650 177.650 176.969 0.681 RESID 41 (P): CA 63.721 63.721 62.991 0.730 RESID 41 (P): CB 31.794 31.794 32.043 -0.249 RESID 42 (G): N 108.968 108.968 107.810 1.158 RESID 42 (G): C 173.943 173.943 174.258 -0.315 RESID 42 (G): CA 45.307 45.307 45.069 0.238 RESID 42 (G): H 8.387 8.387 8.085 0.302 RESID 43 (A): N 123.557 123.557 118.375 5.182 RESID 43 (A): HA 4.320 4.320 4.018 0.302 RESID 43 (A): C 177.613 177.613 177.408 0.205 RESID 43 (A): CA 52.536 52.536 52.709 -0.173 RESID 43 (A): CB 19.258 19.258 17.959 1.299 RESID 43 (A): H 7.963 7.963 7.980 -0.017 RESID 44 (V): N 118.502 118.502 114.414 4.088 RESID 44 (V): HA 4.105 4.105 3.552 0.553 RESID 44 (V): C 175.735 175.735 177.119 -1.384 RESID 44 (V): CA 62.019 62.019 64.552 -2.533 RESID 44 (V): CB 32.901 32.901 31.330 1.571 RESID 44 (V): H 7.940 7.940 7.752 0.188 RESID 45 (S): N 119.252 119.252 114.532 4.720 RESID 45 (S): HA 4.438 4.438 4.561 -0.123 RESID 45 (S): C 172.924 172.924 173.475 -0.551 RESID 45 (S): CA 57.844 57.844 57.976 -0.132 RESID 45 (S): CB 64.261 64.261 63.597 0.664 RESID 45 (S): H 8.082 8.082 7.958 0.124 N HA C CA CB H RESID 3 (K): 0.908 0.187 -0.983 -1.087 -0.623 -0.081 RESID 4 (E): -0.646 -0.068 -1.812 0.006 -0.285 -0.350 RESID 5 (L): -0.847 0.165 -0.029 -0.815 0.176 -0.125 RESID 6 (E): 0.615 0.026 -2.242 -0.596 -1.227 0.382 RESID 7 (L): -1.546 0.170 0.649 -0.282 0.174 -0.193 RESID 8 (I): 0.438 0.055 -1.783 0.020 1.135 0.461 RESID 9 (T): -0.735 0.248 -0.948 0.093 ----- -0.399 RESID 10 (L): -2.235 -0.024 -0.767 -0.015 0.533 -0.320 RESID 11 (T): -1.991 0.230 -0.778 0.857 ----- -0.580 RESID 12 (V): -0.258 -0.262 -0.443 0.939 0.593 0.124 RESID 13 (G): -1.947 ----- -1.599 0.454 ----- 0.611 RESID 14 (F): -2.772 -0.049 0.267 0.999 -0.164 -0.048 RESID 15 (G): -0.706 ----- -1.785 0.402 ----- 0.455 RESID 16 (I): -2.112 -0.331 1.023 1.446 -0.340 0.671 RESID 17 (L): 1.756 0.062 -0.920 0.371 -0.273 0.180 RESID 18 (I): -1.511 0.151 0.134 -0.907 -1.132 0.980 RESID 19 (F): -0.270 0.092 -0.658 -0.210 0.559 0.884 RESID 20 (S): -0.860 -0.057 0.266 1.160 ----- -0.111 RESID 21 (L): 1.500 -0.066 0.016 0.045 -0.341 0.560 RESID 22 (I): 0.431 0.025 0.181 0.525 0.475 0.278 RESID 23 (V): -0.679 -0.404 -0.628 0.627 0.100 0.506 RESID 24 (T): -2.250 0.269 0.120 0.795 ----- -0.098 RESID 25 (Y): -0.805 -0.118 0.741 0.316 0.306 -0.089 RESID 26 (C): -1.453 -0.068 -0.178 -0.436 -0.317 0.539 RESID 27 (I): -2.494 0.222 0.097 -1.079 -0.048 0.580 RESID 28 (N): -0.515 0.260 -0.956 -0.276 1.225 -0.236 RESID 29 (A): -2.297 0.198 -0.467 -1.197 0.446 0.432 RESID 30 (K): -2.001 0.313 -2.108 -2.901 -0.131 -0.127 RESID 31 (A): 0.253 -0.167 -2.331 -0.937 0.244 -0.132 RESID 32 (D): -3.687 0.213 -2.773 -2.384 -0.000 0.130 RESID 33 (V): -2.276 0.272 -1.187 -2.447 1.169 -0.120 RESID 34 (L): 2.899 -0.182 0.081 0.333 0.489 -0.005 RESID 35 (F): -2.685 -0.015 -0.105 0.738 1.400 -0.329 RESID 36 (I): 0.458 0.464 -0.624 -0.961 3.063 -0.697 RESID 37 (A): 4.945 0.309 ----- -1.128 -0.265 0.112 RESID 38 (P): ----- -0.048 0.922 0.169 -0.703 ----- RESID 39 (R): -0.638 -0.305 -0.098 0.552 -0.257 -0.135 RESID 40 (E): 1.034 0.156 ----- -0.383 0.121 -0.349 RESID 41 (P): ----- 0.006 0.681 0.730 -0.249 ----- RESID 42 (G): 1.158 ----- -0.315 0.238 ----- 0.302 RESID 43 (A): 5.182 0.302 0.205 -0.173 1.299 -0.017 RESID 44 (V): 4.088 0.553 -1.384 -2.533 1.571 0.188 RESID 45 (S): 4.720 -0.123 -0.551 -0.132 0.664 0.124 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 42 Average Difference: 0.247 +/- 2.148 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 47 Average Difference: -0.067 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 42 Average Difference: 0.561 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 44 Average Difference: 0.208 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 37 Average Difference: -0.284 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 42 Average Difference: -0.084 +/- 0.394 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 114.423 0.215 RESID 2 (S): HA 4.435 4.435 4.166 0.269 RESID 2 (S): C 174.655 174.655 175.102 -0.447 RESID 2 (S): CA 58.287 58.287 58.567 -0.280 RESID 2 (S): CB 64.193 64.193 62.726 1.467 RESID 2 (S): H 8.068 8.068 8.269 -0.201 RESID 3 (K): N 122.754 122.754 121.312 1.442 RESID 3 (K): HA 4.206 4.206 3.966 0.240 RESID 3 (K): C 177.164 177.164 177.853 -0.689 RESID 3 (K): CA 58.053 58.053 59.165 -1.112 RESID 3 (K): CB 32.028 32.028 32.488 -0.460 RESID 3 (K): H 8.368 8.368 8.314 0.054 RESID 4 (E): N 118.462 118.462 119.178 -0.716 RESID 4 (E): HA 4.038 4.038 4.069 -0.031 RESID 4 (E): C 177.164 177.164 178.710 -1.546 RESID 4 (E): CA 59.285 59.285 59.201 0.084 RESID 4 (E): CB 28.765 28.765 28.817 -0.052 RESID 4 (E): H 8.411 8.411 8.664 -0.253 RESID 5 (L): N 119.346 119.346 120.543 -1.197 RESID 5 (L): HA 4.176 4.176 3.984 0.192 RESID 5 (L): C 179.105 179.105 179.307 -0.202 RESID 5 (L): CA 57.075 57.075 57.906 -0.831 RESID 5 (L): CB 41.846 41.846 41.583 0.264 RESID 5 (L): H 7.879 7.879 7.907 -0.028 RESID 6 (E): N 120.818 120.818 119.321 1.497 RESID 6 (E): HA 3.976 3.976 4.001 -0.025 RESID 6 (E): C 177.071 177.071 179.599 -2.528 RESID 6 (E): CA 59.251 59.251 59.599 -0.348 RESID 6 (E): CB 28.428 28.428 29.371 -0.943 RESID 6 (E): H 8.349 8.349 8.125 0.224 RESID 7 (L): N 118.820 118.820 120.643 -1.823 RESID 7 (L): HA 4.094 4.094 4.036 0.058 RESID 7 (L): C 179.724 179.724 179.016 0.708 RESID 7 (L): CA 58.028 58.028 58.155 -0.127 RESID 7 (L): CB 41.906 41.906 42.053 -0.147 RESID 7 (L): H 8.219 8.219 7.896 0.324 RESID 8 (I): N 120.124 120.124 119.958 0.166 RESID 8 (I): HA 3.721 3.721 3.615 0.106 RESID 8 (I): C 176.524 176.524 178.115 -1.591 RESID 8 (I): CA 65.101 65.101 65.555 -0.454 RESID 8 (I): CB 38.054 38.054 37.600 0.454 RESID 8 (I): H 8.336 8.336 8.122 0.214 RESID 9 (T): N 116.052 116.052 116.941 -0.889 RESID 9 (T): HA 4.204 4.204 4.022 0.182 RESID 9 (T): C 176.094 176.094 176.448 -0.354 RESID 9 (T): CA 67.399 67.399 66.834 0.565 RESID 9 (T): H 7.900 7.900 8.373 -0.473 RESID 10 (L): N 119.799 119.799 121.724 -1.925 RESID 10 (L): HA 3.975 3.975 4.002 -0.027 RESID 10 (L): C 177.752 177.752 178.720 -0.968 RESID 10 (L): CA 58.277 58.277 58.694 -0.417 RESID 10 (L): CB 42.380 42.380 41.583 0.797 RESID 10 (L): H 8.045 8.045 7.985 0.060 RESID 11 (T): N 114.472 114.472 116.189 -1.717 RESID 11 (T): HA 4.200 4.200 4.018 0.182 RESID 11 (T): C 176.296 176.296 176.875 -0.579 RESID 11 (T): CA 68.061 68.061 67.134 0.927 RESID 11 (T): H 7.904 7.904 7.909 -0.005 RESID 12 (V): N 120.338 120.338 121.081 -0.743 RESID 12 (V): HA 3.562 3.562 3.670 -0.108 RESID 12 (V): C 177.759 177.759 178.129 -0.370 RESID 12 (V): CA 66.924 66.924 66.554 0.370 RESID 12 (V): CB 31.566 31.566 31.160 0.406 RESID 12 (V): H 8.297 8.297 7.914 0.383 RESID 13 (G): N 106.329 106.329 108.012 -1.683 RESID 13 (G): C 174.383 174.383 175.925 -1.542 RESID 13 (G): CA 47.753 47.753 47.383 0.370 RESID 13 (G): H 8.519 8.519 8.308 0.211 RESID 14 (F): N 120.488 120.488 123.286 -2.798 RESID 14 (F): HA 4.200 4.200 4.277 -0.077 RESID 14 (F): C 177.591 177.591 177.474 0.117 RESID 14 (F): CA 61.622 61.622 60.201 1.421 RESID 14 (F): CB 38.916 38.916 39.104 -0.188 RESID 14 (F): H 8.641 8.641 8.552 0.089 RESID 15 (G): N 106.569 106.569 108.022 -1.453 RESID 15 (G): C 174.533 174.533 175.976 -1.443 RESID 15 (G): CA 47.632 47.632 47.376 0.256 RESID 15 (G): H 8.573 8.573 8.515 0.058 RESID 16 (I): N 120.720 120.720 122.800 -2.080 RESID 16 (I): HA 3.625 3.625 3.729 -0.104 RESID 16 (I): C 178.658 178.658 177.550 1.108 RESID 16 (I): CA 65.430 65.430 64.842 0.588 RESID 16 (I): CB 37.188 37.188 37.985 -0.797 RESID 16 (I): H 8.573 8.573 7.979 0.594 RESID 17 (L): N 123.135 123.135 121.131 2.004 RESID 17 (L): HA 3.953 3.953 3.869 0.084 RESID 17 (L): C 178.226 178.226 178.885 -0.659 RESID 17 (L): CA 58.917 58.917 58.339 0.578 RESID 17 (L): CB 41.546 41.546 41.803 -0.257 RESID 17 (L): H 8.191 8.191 7.925 0.267 RESID 18 (I): N 117.937 117.937 119.614 -1.677 RESID 18 (I): HA 3.563 3.563 3.433 0.130 RESID 18 (I): C 177.812 177.812 177.753 0.059 RESID 18 (I): CA 64.670 64.670 65.641 -0.971 RESID 18 (I): CB 36.512 36.512 37.753 -1.241 RESID 18 (I): H 8.455 8.455 7.552 0.903 RESID 19 (F): N 119.250 119.250 118.800 0.450 RESID 19 (F): HA 4.097 4.097 4.012 0.085 RESID 19 (F): C 177.133 177.133 177.987 -0.854 RESID 19 (F): CA 61.902 61.902 62.122 -0.220 RESID 19 (F): CB 39.280 39.280 38.649 0.631 RESID 19 (F): H 8.629 8.629 7.867 0.762 RESID 20 (S): N 114.851 114.851 115.204 -0.353 RESID 20 (S): HA 4.049 4.049 4.149 -0.100 RESID 20 (S): C 177.062 177.062 176.479 0.583 RESID 20 (S): CA 63.443 63.443 62.039 1.404 RESID 20 (S): H 8.588 8.588 8.684 -0.096 RESID 21 (L): N 124.926 124.926 123.395 1.531 RESID 21 (L): HA 4.022 4.022 4.078 -0.056 RESID 21 (L): C 178.183 178.183 178.342 -0.159 RESID 21 (L): CA 58.331 58.331 58.018 0.313 RESID 21 (L): CB 41.771 41.771 41.861 -0.090 RESID 21 (L): H 8.194 8.194 7.815 0.379 RESID 22 (I): N 119.416 119.416 118.822 0.594 RESID 22 (I): HA 3.612 3.612 3.623 -0.011 RESID 22 (I): C 178.539 178.539 178.237 0.302 RESID 22 (I): CA 65.961 65.961 65.411 0.550 RESID 22 (I): CB 37.864 37.864 37.411 0.453 RESID 22 (I): H 8.173 8.173 7.946 0.227 RESID 23 (V): N 119.631 119.631 121.075 -1.444 RESID 23 (V): HA 3.351 3.351 3.706 -0.355 RESID 23 (V): C 177.480 177.480 177.966 -0.486 RESID 23 (V): CA 67.804 67.804 66.586 1.218 RESID 23 (V): CB 31.371 31.371 31.230 0.141 RESID 23 (V): H 8.517 8.517 7.778 0.739 RESID 24 (T): N 115.196 115.196 117.432 -2.236 RESID 24 (T): HA 4.212 4.212 3.966 0.246 RESID 24 (T): C 176.559 176.559 176.661 -0.102 RESID 24 (T): CA 68.061 68.061 67.111 0.950 RESID 24 (T): H 8.009 8.009 8.352 -0.343 RESID 25 (Y): N 121.989 121.989 123.226 -1.237 RESID 25 (Y): HA 4.035 4.035 4.171 -0.136 RESID 25 (Y): C 177.742 177.742 177.305 0.437 RESID 25 (Y): CA 62.488 62.488 62.294 0.194 RESID 25 (Y): CB 38.766 38.766 38.105 0.661 RESID 25 (Y): H 8.447 8.447 8.543 -0.096 RESID 26 (C): N 117.031 117.031 118.575 -1.544 RESID 26 (C): HA 3.929 3.929 3.761 0.168 RESID 26 (C): C 176.855 176.855 176.910 -0.055 RESID 26 (C): CA 64.377 64.377 64.964 -0.587 RESID 26 (C): CB 27.291 27.291 27.474 -0.183 RESID 26 (C): H 8.456 8.456 7.809 0.647 RESID 27 (I): N 118.019 118.019 120.439 -2.420 RESID 27 (I): HA 3.725 3.725 3.462 0.263 RESID 27 (I): C 177.543 177.543 177.872 -0.329 RESID 27 (I): CA 64.655 64.655 65.812 -1.157 RESID 27 (I): CB 37.691 37.691 37.616 0.075 RESID 27 (I): H 8.460 8.460 7.827 0.633 RESID 28 (N): N 117.725 117.725 118.387 -0.662 RESID 28 (N): HA 4.466 4.466 4.350 0.116 RESID 28 (N): C 176.330 176.330 177.439 -1.109 RESID 28 (N): CA 56.054 56.054 56.313 -0.259 RESID 28 (N): CB 39.569 39.569 38.051 1.518 RESID 28 (N): H 7.933 7.933 8.011 -0.078 RESID 29 (A): N 120.930 120.930 123.591 -2.661 RESID 29 (A): HA 4.125 4.125 3.819 0.306 RESID 29 (A): C 178.485 178.485 179.550 -1.065 RESID 29 (A): CA 53.646 53.646 55.100 -1.454 RESID 29 (A): CB 18.803 18.803 18.057 0.746 RESID 29 (A): H 8.116 8.116 8.359 -0.243 RESID 30 (K): N 116.477 116.477 118.185 -1.708 RESID 30 (K): HA 4.293 4.293 3.952 0.341 RESID 30 (K): C 176.352 176.352 178.857 -2.505 RESID 30 (K): CA 55.901 55.901 59.212 -3.311 RESID 30 (K): CB 32.146 32.146 32.387 -0.241 RESID 30 (K): H 7.710 7.710 7.828 -0.118 RESID 31 (A): N 122.148 122.148 122.565 -0.417 RESID 31 (A): HA 4.233 4.233 4.121 0.112 RESID 31 (A): C 177.308 177.308 179.763 -2.455 RESID 31 (A): CA 53.342 53.342 55.235 -1.893 RESID 31 (A): CB 19.468 19.468 18.195 1.273 RESID 31 (A): H 7.881 7.881 8.254 -0.373 RESID 32 (D): N 117.233 117.233 119.599 -2.366 RESID 32 (D): HA 4.528 4.528 4.445 0.083 RESID 32 (D): C 176.069 176.069 178.802 -2.733 RESID 32 (D): CA 54.773 54.773 57.448 -2.675 RESID 32 (D): CB 40.220 40.220 40.157 0.063 RESID 32 (D): H 8.251 8.251 8.552 -0.301 RESID 33 (V): N 116.751 116.751 119.977 -3.226 RESID 33 (V): HA 4.102 4.102 3.734 0.368 RESID 33 (V): C 175.474 175.474 178.243 -2.769 RESID 33 (V): CA 62.618 62.618 66.074 -3.456 RESID 33 (V): CB 32.807 32.807 31.615 1.192 RESID 33 (V): H 7.647 7.647 7.636 0.011 RESID 34 (L): N 121.923 121.923 120.145 1.778 RESID 34 (L): HA 4.264 4.264 3.768 0.496 RESID 34 (L): C 176.502 176.502 177.408 -0.906 RESID 34 (L): CA 55.303 55.303 57.864 -2.561 RESID 34 (L): CB 42.665 42.665 42.195 0.470 RESID 34 (L): H 7.876 7.876 7.780 0.096 RESID 35 (F): N 118.600 118.600 115.929 2.671 RESID 35 (F): HA 4.595 4.595 4.629 -0.034 RESID 35 (F): C 175.009 175.009 175.315 -0.306 RESID 35 (F): CA 57.958 57.958 56.734 1.224 RESID 35 (F): CB 39.289 39.289 39.549 -0.260 RESID 35 (F): H 7.788 7.788 7.588 0.200 RESID 36 (I): N 119.235 119.235 122.378 -3.143 RESID 36 (I): HA 4.106 4.106 3.801 0.305 RESID 36 (I): C 174.800 174.800 175.700 -0.900 RESID 36 (I): CA 60.816 60.816 61.532 -0.716 RESID 36 (I): CB 38.959 38.959 35.136 3.823 RESID 36 (I): H 7.489 7.489 8.014 -0.525 RESID 37 (A): N 126.894 126.894 128.825 -1.931 RESID 37 (A): HA 4.523 4.523 4.715 -0.192 RESID 37 (A): CA 50.662 50.662 49.606 1.056 RESID 37 (A): CB 18.385 18.385 19.512 -1.127 RESID 37 (A): H 7.923 7.923 8.619 -0.696 RESID 38 (P): HA 4.406 4.406 4.365 0.041 RESID 38 (P): C 176.806 176.806 176.175 0.631 RESID 38 (P): CA 62.982 62.982 62.806 0.176 RESID 38 (P): CB 31.849 31.849 32.285 -0.436 RESID 39 (R): N 119.994 119.994 120.132 -0.138 RESID 39 (R): HA 4.300 4.300 4.605 -0.305 RESID 39 (R): C 175.960 175.960 176.166 -0.206 RESID 39 (R): CA 55.808 55.808 55.155 0.653 RESID 39 (R): CB 31.008 31.008 31.161 -0.153 RESID 39 (R): H 8.088 8.088 8.178 -0.090 RESID 40 (E): N 122.023 122.023 124.931 -2.908 RESID 40 (E): HA 4.592 4.592 4.246 0.346 RESID 40 (E): CA 54.111 54.111 55.532 -1.421 RESID 40 (E): CB 29.669 29.669 28.823 0.846 RESID 40 (E): H 8.179 8.179 8.693 -0.514 RESID 41 (P): HA 4.395 4.395 4.286 0.109 RESID 41 (P): C 177.650 177.650 178.499 -0.849 RESID 41 (P): CA 63.721 63.721 63.934 -0.213 RESID 41 (P): CB 31.794 31.794 32.046 -0.252 RESID 42 (G): N 108.968 108.968 105.918 3.050 RESID 42 (G): C 173.943 173.943 174.158 -0.215 RESID 42 (G): CA 45.307 45.307 45.373 -0.067 RESID 42 (G): H 8.387 8.387 8.414 -0.027 RESID 43 (A): N 123.557 123.557 120.288 3.269 RESID 43 (A): HA 4.320 4.320 4.060 0.260 RESID 43 (A): C 177.613 177.613 177.931 -0.318 RESID 43 (A): CA 52.536 52.536 53.086 -0.550 RESID 43 (A): CB 19.258 19.258 17.850 1.408 RESID 43 (A): H 7.963 7.963 7.914 0.049 RESID 44 (V): N 118.502 118.502 118.927 -0.425 RESID 44 (V): HA 4.105 4.105 3.869 0.236 RESID 44 (V): C 175.735 175.735 177.760 -2.025 RESID 44 (V): CA 62.019 62.019 65.455 -3.436 RESID 44 (V): CB 32.901 32.901 32.345 0.556 RESID 44 (V): H 7.940 7.940 7.959 -0.019 RESID 45 (S): N 119.252 119.252 115.420 3.832 RESID 45 (S): HA 4.438 4.438 4.609 -0.171 RESID 45 (S): C 172.924 172.924 173.338 -0.414 RESID 45 (S): CA 57.844 57.844 58.942 -1.098 RESID 45 (S): CB 64.261 64.261 61.971 2.290 RESID 45 (S): H 8.082 8.082 8.503 -0.421 N HA C CA CB H RESID 3 (K): 1.442 0.240 -0.689 -1.112 -0.460 0.054 RESID 4 (E): -0.716 -0.031 -1.546 0.084 -0.052 -0.253 RESID 5 (L): -1.197 0.192 -0.202 -0.831 0.264 -0.028 RESID 6 (E): 1.497 -0.025 -2.528 -0.348 -0.943 0.224 RESID 7 (L): -1.823 0.058 0.708 -0.127 -0.147 0.324 RESID 8 (I): 0.166 0.106 -1.591 -0.454 0.454 0.214 RESID 9 (T): -0.889 0.182 -0.354 0.565 ----- -0.473 RESID 10 (L): -1.925 -0.027 -0.968 -0.417 0.797 0.060 RESID 11 (T): -1.717 0.182 -0.579 0.927 ----- -0.005 RESID 12 (V): -0.743 -0.108 -0.370 0.370 0.406 0.383 RESID 13 (G): -1.683 ----- -1.542 0.370 ----- 0.211 RESID 14 (F): -2.798 -0.077 0.117 1.421 -0.188 0.089 RESID 15 (G): -1.453 ----- -1.443 0.256 ----- 0.058 RESID 16 (I): -2.080 -0.104 1.108 0.588 -0.797 0.594 RESID 17 (L): 2.004 0.084 -0.659 0.578 -0.257 0.267 RESID 18 (I): -1.677 0.130 0.059 -0.971 -1.241 0.903 RESID 19 (F): 0.450 0.085 -0.854 -0.220 0.631 0.762 RESID 20 (S): -0.353 -0.100 0.583 1.404 ----- -0.096 RESID 21 (L): 1.531 -0.056 -0.159 0.313 -0.090 0.379 RESID 22 (I): 0.594 -0.011 0.302 0.550 0.453 0.227 RESID 23 (V): -1.444 -0.355 -0.486 1.218 0.141 0.739 RESID 24 (T): -2.236 0.246 -0.102 0.950 ----- -0.343 RESID 25 (Y): -1.237 -0.136 0.437 0.194 0.661 -0.096 RESID 26 (C): -1.544 0.168 -0.055 -0.587 -0.183 0.647 RESID 27 (I): -2.420 0.263 -0.329 -1.157 0.075 0.633 RESID 28 (N): -0.662 0.116 -1.109 -0.259 1.518 -0.078 RESID 29 (A): -2.661 0.306 -1.065 -1.454 0.746 -0.243 RESID 30 (K): -1.708 0.341 -2.505 -3.311 -0.241 -0.118 RESID 31 (A): -0.417 0.112 -2.455 -1.893 1.273 -0.373 RESID 32 (D): -2.366 0.083 -2.733 -2.675 0.063 -0.301 RESID 33 (V): -3.226 0.368 -2.769 -3.456 1.192 0.011 RESID 34 (L): 1.778 0.496 -0.906 -2.561 0.470 0.096 RESID 35 (F): 2.671 -0.034 -0.306 1.224 -0.260 0.200 RESID 36 (I): -3.143 0.305 -0.900 -0.716 3.823 -0.525 RESID 37 (A): -1.931 -0.192 ----- 1.056 -1.127 -0.696 RESID 38 (P): ----- 0.041 0.631 0.176 -0.436 ----- RESID 39 (R): -0.138 -0.305 -0.206 0.653 -0.153 -0.090 RESID 40 (E): -2.908 0.346 ----- -1.421 0.846 -0.514 RESID 41 (P): ----- 0.109 -0.849 -0.213 -0.252 ----- RESID 42 (G): 3.050 ----- -0.215 -0.067 ----- -0.027 RESID 43 (A): 3.269 0.260 -0.318 -0.550 1.408 0.049 RESID 44 (V): -0.425 0.236 -2.025 -3.436 0.556 -0.019 RESID 45 (S): 3.832 -0.171 -0.414 -1.098 2.290 -0.421 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 42 Average Difference: 0.596 +/- 1.851 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 47 Average Difference: -0.084 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 42 Average Difference: 0.708 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 44 Average Difference: 0.380 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 37 Average Difference: -0.343 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 42 Average Difference: -0.053 +/- 0.373 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 117.892 -3.254 RESID 2 (S): HA 4.435 4.435 4.252 0.183 RESID 2 (S): C 174.655 174.655 176.227 -1.572 RESID 2 (S): CA 58.287 58.287 59.445 -1.158 RESID 2 (S): CB 64.193 64.193 63.062 1.131 RESID 2 (S): H 8.068 8.068 8.741 -0.673 RESID 3 (K): N 122.754 122.754 121.126 1.628 RESID 3 (K): HA 4.206 4.206 4.058 0.148 RESID 3 (K): C 177.164 177.164 178.949 -1.785 RESID 3 (K): CA 58.053 58.053 59.479 -1.426 RESID 3 (K): CB 32.028 32.028 32.363 -0.335 RESID 3 (K): H 8.368 8.368 8.274 0.094 RESID 4 (E): N 118.462 118.462 119.607 -1.145 RESID 4 (E): HA 4.038 4.038 4.007 0.031 RESID 4 (E): C 177.164 177.164 178.939 -1.775 RESID 4 (E): CA 59.285 59.285 59.342 -0.057 RESID 4 (E): CB 28.765 28.765 29.435 -0.670 RESID 4 (E): H 8.411 8.411 7.948 0.463 RESID 5 (L): N 119.346 119.346 119.248 0.098 RESID 5 (L): HA 4.176 4.176 3.970 0.206 RESID 5 (L): C 179.105 179.105 178.947 0.158 RESID 5 (L): CA 57.075 57.075 58.192 -1.117 RESID 5 (L): CB 41.846 41.846 41.630 0.215 RESID 5 (L): H 7.879 7.879 8.129 -0.250 RESID 6 (E): N 120.818 120.818 120.188 0.630 RESID 6 (E): HA 3.976 3.976 4.043 -0.067 RESID 6 (E): C 177.071 177.071 179.095 -2.024 RESID 6 (E): CA 59.251 59.251 59.602 -0.351 RESID 6 (E): CB 28.428 28.428 29.609 -1.181 RESID 6 (E): H 8.349 8.349 7.728 0.621 RESID 7 (L): N 118.820 118.820 120.524 -1.704 RESID 7 (L): HA 4.094 4.094 3.934 0.160 RESID 7 (L): C 179.724 179.724 179.287 0.437 RESID 7 (L): CA 58.028 58.028 58.224 -0.195 RESID 7 (L): CB 41.906 41.906 41.986 -0.080 RESID 7 (L): H 8.219 8.219 8.208 0.011 RESID 8 (I): N 120.124 120.124 119.175 0.949 RESID 8 (I): HA 3.721 3.721 3.585 0.136 RESID 8 (I): C 176.524 176.524 177.994 -1.470 RESID 8 (I): CA 65.101 65.101 65.779 -0.678 RESID 8 (I): CB 38.054 38.054 37.706 0.348 RESID 8 (I): H 8.336 8.336 8.049 0.287 RESID 9 (T): N 116.052 116.052 117.001 -0.949 RESID 9 (T): HA 4.204 4.204 3.921 0.283 RESID 9 (T): C 176.094 176.094 176.675 -0.581 RESID 9 (T): CA 67.399 67.399 67.006 0.393 RESID 9 (T): H 7.900 7.900 7.729 0.171 RESID 10 (L): N 119.799 119.799 122.305 -2.506 RESID 10 (L): HA 3.975 3.975 4.056 -0.081 RESID 10 (L): C 177.752 177.752 178.221 -0.469 RESID 10 (L): CA 58.277 58.277 58.518 -0.241 RESID 10 (L): CB 42.380 42.380 42.062 0.318 RESID 10 (L): H 8.045 8.045 8.301 -0.256 RESID 11 (T): N 114.472 114.472 116.370 -1.898 RESID 11 (T): HA 4.200 4.200 4.025 0.175 RESID 11 (T): C 176.296 176.296 176.871 -0.575 RESID 11 (T): CA 68.061 68.061 67.251 0.810 RESID 11 (T): H 7.904 7.904 8.081 -0.177 RESID 12 (V): N 120.338 120.338 121.000 -0.662 RESID 12 (V): HA 3.562 3.562 3.768 -0.206 RESID 12 (V): C 177.759 177.759 178.081 -0.322 RESID 12 (V): CA 66.924 66.924 65.908 1.016 RESID 12 (V): CB 31.566 31.566 31.032 0.534 RESID 12 (V): H 8.297 8.297 7.838 0.459 RESID 13 (G): N 106.329 106.329 108.100 -1.771 RESID 13 (G): C 174.383 174.383 175.923 -1.540 RESID 13 (G): CA 47.753 47.753 47.376 0.377 RESID 13 (G): H 8.519 8.519 7.972 0.547 RESID 14 (F): N 120.488 120.488 123.037 -2.549 RESID 14 (F): HA 4.200 4.200 4.254 -0.054 RESID 14 (F): C 177.591 177.591 177.282 0.309 RESID 14 (F): CA 61.622 61.622 60.663 0.959 RESID 14 (F): CB 38.916 38.916 39.128 -0.212 RESID 14 (F): H 8.641 8.641 8.395 0.246 RESID 15 (G): N 106.569 106.569 107.879 -1.310 RESID 15 (G): C 174.533 174.533 175.990 -1.457 RESID 15 (G): CA 47.632 47.632 47.319 0.313 RESID 15 (G): H 8.573 8.573 8.222 0.351 RESID 16 (I): N 120.720 120.720 122.871 -2.151 RESID 16 (I): HA 3.625 3.625 3.718 -0.093 RESID 16 (I): C 178.658 178.658 177.491 1.167 RESID 16 (I): CA 65.430 65.430 64.869 0.561 RESID 16 (I): CB 37.188 37.188 37.994 -0.806 RESID 16 (I): H 8.573 8.573 7.832 0.741 RESID 17 (L): N 123.135 123.135 120.857 2.278 RESID 17 (L): HA 3.953 3.953 3.832 0.121 RESID 17 (L): C 178.226 178.226 179.012 -0.786 RESID 17 (L): CA 58.917 58.917 58.312 0.605 RESID 17 (L): CB 41.546 41.546 41.716 -0.170 RESID 17 (L): H 8.191 8.191 7.719 0.472 RESID 18 (I): N 117.937 117.937 119.380 -1.443 RESID 18 (I): HA 3.563 3.563 3.411 0.152 RESID 18 (I): C 177.812 177.812 177.664 0.148 RESID 18 (I): CA 64.670 64.670 65.458 -0.788 RESID 18 (I): CB 36.512 36.512 37.669 -1.157 RESID 18 (I): H 8.455 8.455 7.460 0.995 RESID 19 (F): N 119.250 119.250 119.678 -0.428 RESID 19 (F): HA 4.097 4.097 3.952 0.145 RESID 19 (F): C 177.133 177.133 177.885 -0.752 RESID 19 (F): CA 61.902 61.902 62.230 -0.328 RESID 19 (F): CB 39.280 39.280 39.130 0.150 RESID 19 (F): H 8.629 8.629 7.757 0.872 RESID 20 (S): N 114.851 114.851 114.931 -0.080 RESID 20 (S): HA 4.049 4.049 4.197 -0.148 RESID 20 (S): C 177.062 177.062 176.613 0.449 RESID 20 (S): CA 63.443 63.443 61.585 1.858 RESID 20 (S): H 8.588 8.588 8.713 -0.125 RESID 21 (L): N 124.926 124.926 123.536 1.390 RESID 21 (L): HA 4.022 4.022 4.032 -0.010 RESID 21 (L): C 178.183 178.183 178.360 -0.177 RESID 21 (L): CA 58.331 58.331 58.366 -0.035 RESID 21 (L): CB 41.771 41.771 42.099 -0.328 RESID 21 (L): H 8.194 8.194 7.902 0.292 RESID 22 (I): N 119.416 119.416 118.245 1.171 RESID 22 (I): HA 3.612 3.612 3.533 0.079 RESID 22 (I): C 178.539 178.539 178.015 0.524 RESID 22 (I): CA 65.961 65.961 65.173 0.788 RESID 22 (I): CB 37.864 37.864 37.196 0.668 RESID 22 (I): H 8.173 8.173 7.793 0.380 RESID 23 (V): N 119.631 119.631 120.474 -0.843 RESID 23 (V): HA 3.351 3.351 3.671 -0.320 RESID 23 (V): C 177.480 177.480 178.134 -0.654 RESID 23 (V): CA 67.804 67.804 67.084 0.720 RESID 23 (V): CB 31.371 31.371 31.199 0.172 RESID 23 (V): H 8.517 8.517 7.767 0.750 RESID 24 (T): N 115.196 115.196 117.220 -2.024 RESID 24 (T): HA 4.212 4.212 3.960 0.252 RESID 24 (T): C 176.559 176.559 176.468 0.091 RESID 24 (T): CA 68.061 68.061 67.130 0.930 RESID 24 (T): H 8.009 8.009 8.414 -0.405 RESID 25 (Y): N 121.989 121.989 122.781 -0.792 RESID 25 (Y): HA 4.035 4.035 4.138 -0.103 RESID 25 (Y): C 177.742 177.742 177.067 0.675 RESID 25 (Y): CA 62.488 62.488 61.998 0.490 RESID 25 (Y): CB 38.766 38.766 38.438 0.328 RESID 25 (Y): H 8.447 8.447 8.433 0.014 RESID 26 (C): N 117.031 117.031 118.373 -1.342 RESID 26 (C): HA 3.929 3.929 3.997 -0.068 RESID 26 (C): C 176.855 176.855 177.235 -0.380 RESID 26 (C): CA 64.377 64.377 65.129 -0.752 RESID 26 (C): CB 27.291 27.291 27.514 -0.223 RESID 26 (C): H 8.456 8.456 7.932 0.524 RESID 27 (I): N 118.019 118.019 120.374 -2.355 RESID 27 (I): HA 3.725 3.725 3.515 0.210 RESID 27 (I): C 177.543 177.543 177.827 -0.284 RESID 27 (I): CA 64.655 64.655 65.706 -1.051 RESID 27 (I): CB 37.691 37.691 37.747 -0.056 RESID 27 (I): H 8.460 8.460 8.005 0.455 RESID 28 (N): N 117.725 117.725 118.346 -0.621 RESID 28 (N): HA 4.466 4.466 4.416 0.050 RESID 28 (N): C 176.330 176.330 177.352 -1.022 RESID 28 (N): CA 56.054 56.054 55.959 0.095 RESID 28 (N): CB 39.569 39.569 37.796 1.773 RESID 28 (N): H 7.933 7.933 7.815 0.118 RESID 29 (A): N 120.930 120.930 122.467 -1.537 RESID 29 (A): HA 4.125 4.125 3.925 0.200 RESID 29 (A): C 178.485 178.485 178.528 -0.043 RESID 29 (A): CA 53.646 53.646 54.456 -0.810 RESID 29 (A): CB 18.803 18.803 18.353 0.450 RESID 29 (A): H 8.116 8.116 7.972 0.144 RESID 30 (K): N 116.477 116.477 116.893 -0.416 RESID 30 (K): HA 4.293 4.293 4.066 0.227 RESID 30 (K): C 176.352 176.352 179.024 -2.672 RESID 30 (K): CA 55.901 55.901 58.896 -2.995 RESID 30 (K): CB 32.146 32.146 32.718 -0.572 RESID 30 (K): H 7.710 7.710 7.598 0.112 RESID 31 (A): N 122.148 122.148 122.903 -0.755 RESID 31 (A): HA 4.233 4.233 4.142 0.091 RESID 31 (A): C 177.308 177.308 179.921 -2.613 RESID 31 (A): CA 53.342 53.342 54.954 -1.612 RESID 31 (A): CB 19.468 19.468 18.020 1.448 RESID 31 (A): H 7.881 7.881 7.912 -0.031 RESID 32 (D): N 117.233 117.233 118.676 -1.443 RESID 32 (D): HA 4.528 4.528 4.441 0.086 RESID 32 (D): C 176.069 176.069 177.376 -1.307 RESID 32 (D): CA 54.773 54.773 56.839 -2.066 RESID 32 (D): CB 40.220 40.220 40.356 -0.136 RESID 32 (D): H 8.251 8.251 7.997 0.254 RESID 33 (V): N 116.751 116.751 117.253 -0.502 RESID 33 (V): HA 4.102 4.102 3.994 0.108 RESID 33 (V): C 175.474 175.474 176.090 -0.616 RESID 33 (V): CA 62.618 62.618 63.434 -0.816 RESID 33 (V): CB 32.807 32.807 31.884 0.923 RESID 33 (V): H 7.647 7.647 7.946 -0.299 RESID 34 (L): N 121.923 121.923 120.043 1.880 RESID 34 (L): HA 4.264 4.264 4.103 0.161 RESID 34 (L): C 176.502 176.502 176.068 0.434 RESID 34 (L): CA 55.303 55.303 56.610 -1.307 RESID 34 (L): CB 42.665 42.665 43.169 -0.504 RESID 34 (L): H 7.876 7.876 7.979 -0.103 RESID 35 (F): N 118.600 118.600 116.846 1.754 RESID 35 (F): HA 4.595 4.595 4.724 -0.129 RESID 35 (F): C 175.009 175.009 175.624 -0.615 RESID 35 (F): CA 57.958 57.958 57.298 0.660 RESID 35 (F): CB 39.289 39.289 40.633 -1.345 RESID 35 (F): H 7.788 7.788 7.704 0.084 RESID 36 (I): N 119.235 119.235 119.387 -0.152 RESID 36 (I): HA 4.106 4.106 4.168 -0.062 RESID 36 (I): C 174.800 174.800 175.881 -1.081 RESID 36 (I): CA 60.816 60.816 60.611 0.205 RESID 36 (I): CB 38.959 38.959 37.166 1.793 RESID 36 (I): H 7.489 7.489 8.432 -0.943 RESID 37 (A): N 126.894 126.894 123.873 3.021 RESID 37 (A): HA 4.523 4.523 4.198 0.325 RESID 37 (A): CA 50.662 50.662 51.163 -0.501 RESID 37 (A): CB 18.385 18.385 18.271 0.114 RESID 37 (A): H 7.923 7.923 7.711 0.212 RESID 38 (P): HA 4.406 4.406 4.193 0.213 RESID 38 (P): C 176.806 176.806 176.504 0.302 RESID 38 (P): CA 62.982 62.982 63.700 -0.718 RESID 38 (P): CB 31.849 31.849 31.801 0.048 RESID 39 (R): N 119.994 119.994 123.430 -3.436 RESID 39 (R): HA 4.300 4.300 4.258 0.042 RESID 39 (R): C 175.960 175.960 175.955 0.005 RESID 39 (R): CA 55.808 55.808 56.679 -0.871 RESID 39 (R): CB 31.008 31.008 31.207 -0.199 RESID 39 (R): H 8.088 8.088 8.397 -0.309 RESID 40 (E): N 122.023 122.023 121.458 0.565 RESID 40 (E): HA 4.592 4.592 4.623 -0.031 RESID 40 (E): CA 54.111 54.111 54.091 0.020 RESID 40 (E): CB 29.669 29.669 29.616 0.052 RESID 40 (E): H 8.179 8.179 8.431 -0.252 RESID 41 (P): HA 4.395 4.395 4.217 0.178 RESID 41 (P): C 177.650 177.650 177.232 0.418 RESID 41 (P): CA 63.721 63.721 64.178 -0.457 RESID 41 (P): CB 31.794 31.794 31.896 -0.102 RESID 42 (G): N 108.968 108.968 105.355 3.613 RESID 42 (G): C 173.943 173.943 173.818 0.125 RESID 42 (G): CA 45.307 45.307 44.471 0.835 RESID 42 (G): H 8.387 8.387 7.974 0.413 RESID 43 (A): N 123.557 123.557 121.917 1.640 RESID 43 (A): HA 4.320 4.320 4.635 -0.315 RESID 43 (A): C 177.613 177.613 177.252 0.361 RESID 43 (A): CA 52.536 52.536 51.477 1.059 RESID 43 (A): CB 19.258 19.258 20.154 -0.896 RESID 43 (A): H 7.963 7.963 7.636 0.327 RESID 44 (V): N 118.502 118.502 123.023 -4.521 RESID 44 (V): HA 4.105 4.105 3.685 0.420 RESID 44 (V): C 175.735 175.735 176.732 -0.997 RESID 44 (V): CA 62.019 62.019 64.124 -2.105 RESID 44 (V): CB 32.901 32.901 32.061 0.840 RESID 44 (V): H 7.940 7.940 8.276 -0.336 RESID 45 (S): N 119.252 119.252 115.111 4.141 RESID 45 (S): HA 4.438 4.438 4.051 0.387 RESID 45 (S): C 172.924 172.924 173.194 -0.270 RESID 45 (S): CA 57.844 57.844 57.405 0.439 RESID 45 (S): CB 64.261 64.261 63.659 0.602 RESID 45 (S): H 8.082 8.082 7.700 0.382 N HA C CA CB H RESID 3 (K): 1.628 0.148 -1.785 -1.426 -0.335 0.094 RESID 4 (E): -1.145 0.031 -1.775 -0.057 -0.670 0.463 RESID 5 (L): 0.098 0.206 0.158 -1.117 0.215 -0.250 RESID 6 (E): 0.630 -0.067 -2.024 -0.351 -1.181 0.621 RESID 7 (L): -1.704 0.160 0.437 -0.195 -0.080 0.011 RESID 8 (I): 0.949 0.136 -1.470 -0.678 0.348 0.287 RESID 9 (T): -0.949 0.283 -0.581 0.393 ----- 0.171 RESID 10 (L): -2.506 -0.081 -0.469 -0.241 0.318 -0.256 RESID 11 (T): -1.898 0.175 -0.575 0.810 ----- -0.177 RESID 12 (V): -0.662 -0.206 -0.322 1.016 0.534 0.459 RESID 13 (G): -1.771 ----- -1.540 0.377 ----- 0.547 RESID 14 (F): -2.549 -0.054 0.309 0.959 -0.212 0.246 RESID 15 (G): -1.310 ----- -1.457 0.313 ----- 0.351 RESID 16 (I): -2.151 -0.093 1.167 0.561 -0.806 0.741 RESID 17 (L): 2.278 0.121 -0.786 0.605 -0.170 0.472 RESID 18 (I): -1.443 0.152 0.148 -0.788 -1.157 0.995 RESID 19 (F): -0.428 0.145 -0.752 -0.328 0.150 0.872 RESID 20 (S): -0.080 -0.148 0.449 1.858 ----- -0.125 RESID 21 (L): 1.390 -0.010 -0.177 -0.035 -0.328 0.292 RESID 22 (I): 1.171 0.079 0.524 0.788 0.668 0.380 RESID 23 (V): -0.843 -0.320 -0.654 0.720 0.172 0.750 RESID 24 (T): -2.024 0.252 0.091 0.930 ----- -0.405 RESID 25 (Y): -0.792 -0.103 0.675 0.490 0.328 0.014 RESID 26 (C): -1.342 -0.068 -0.380 -0.752 -0.223 0.524 RESID 27 (I): -2.355 0.210 -0.284 -1.051 -0.056 0.455 RESID 28 (N): -0.621 0.050 -1.022 0.095 1.773 0.118 RESID 29 (A): -1.537 0.200 -0.043 -0.810 0.450 0.144 RESID 30 (K): -0.416 0.227 -2.672 -2.995 -0.572 0.112 RESID 31 (A): -0.755 0.091 -2.613 -1.612 1.448 -0.031 RESID 32 (D): -1.443 0.086 -1.307 -2.066 -0.136 0.254 RESID 33 (V): -0.502 0.108 -0.616 -0.816 0.923 -0.299 RESID 34 (L): 1.880 0.161 0.434 -1.307 -0.504 -0.103 RESID 35 (F): 1.754 -0.129 -0.615 0.660 -1.345 0.084 RESID 36 (I): -0.152 -0.062 -1.081 0.205 1.793 -0.943 RESID 37 (A): 3.021 0.325 ----- -0.501 0.114 0.212 RESID 38 (P): ----- 0.213 0.302 -0.718 0.048 ----- RESID 39 (R): -3.436 0.042 0.005 -0.871 -0.199 -0.309 RESID 40 (E): 0.565 -0.031 ----- 0.020 0.052 -0.252 RESID 41 (P): ----- 0.178 0.418 -0.457 -0.102 ----- RESID 42 (G): 3.613 ----- 0.125 0.835 ----- 0.413 RESID 43 (A): 1.640 -0.315 0.361 1.059 -0.896 0.327 RESID 44 (V): -4.521 0.420 -0.997 -2.105 0.840 -0.336 RESID 45 (S): 4.141 0.387 -0.270 0.439 0.602 0.382 DATA CS_STAT_INFO N RMS: 1.931 ppm Count: 42 Average Difference: 0.425 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 47 Average Difference: -0.069 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 42 Average Difference: 0.529 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 44 Average Difference: 0.211 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 37 Average Difference: -0.079 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 42 Average Difference: -0.158 +/- 0.407 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.196 -0.558 RESID 2 (S): HA 4.435 4.435 4.297 0.138 RESID 2 (S): C 174.655 174.655 176.110 -1.455 RESID 2 (S): CA 58.287 58.287 59.598 -1.311 RESID 2 (S): CB 64.193 64.193 63.086 1.107 RESID 2 (S): H 8.068 8.068 8.432 -0.364 RESID 3 (K): N 122.754 122.754 121.758 0.996 RESID 3 (K): HA 4.206 4.206 4.026 0.180 RESID 3 (K): C 177.164 177.164 178.399 -1.235 RESID 3 (K): CA 58.053 58.053 59.004 -0.951 RESID 3 (K): CB 32.028 32.028 32.281 -0.253 RESID 3 (K): H 8.368 8.368 8.308 0.060 RESID 4 (E): N 118.462 118.462 119.569 -1.107 RESID 4 (E): HA 4.038 4.038 4.032 0.006 RESID 4 (E): C 177.164 177.164 178.827 -1.663 RESID 4 (E): CA 59.285 59.285 59.514 -0.229 RESID 4 (E): CB 28.765 28.765 29.345 -0.580 RESID 4 (E): H 8.411 8.411 7.786 0.625 RESID 5 (L): N 119.346 119.346 119.779 -0.433 RESID 5 (L): HA 4.176 4.176 3.970 0.206 RESID 5 (L): C 179.105 179.105 178.816 0.289 RESID 5 (L): CA 57.075 57.075 57.901 -0.827 RESID 5 (L): CB 41.846 41.846 41.806 0.040 RESID 5 (L): H 7.879 7.879 8.140 -0.261 RESID 6 (E): N 120.818 120.818 120.356 0.462 RESID 6 (E): HA 3.976 3.976 3.902 0.074 RESID 6 (E): C 177.071 177.071 178.915 -1.844 RESID 6 (E): CA 59.251 59.251 59.852 -0.601 RESID 6 (E): CB 28.428 28.428 29.827 -1.399 RESID 6 (E): H 8.349 8.349 7.817 0.532 RESID 7 (L): N 118.820 118.820 119.978 -1.158 RESID 7 (L): HA 4.094 4.094 3.969 0.125 RESID 7 (L): C 179.724 179.724 179.294 0.430 RESID 7 (L): CA 58.028 58.028 58.136 -0.108 RESID 7 (L): CB 41.906 41.906 41.792 0.113 RESID 7 (L): H 8.219 8.219 7.999 0.220 RESID 8 (I): N 120.124 120.124 119.753 0.371 RESID 8 (I): HA 3.721 3.721 3.638 0.083 RESID 8 (I): C 176.524 176.524 178.473 -1.949 RESID 8 (I): CA 65.101 65.101 65.195 -0.094 RESID 8 (I): CB 38.054 38.054 36.734 1.320 RESID 8 (I): H 8.336 8.336 7.782 0.554 RESID 9 (T): N 116.052 116.052 116.929 -0.877 RESID 9 (T): HA 4.204 4.204 4.007 0.197 RESID 9 (T): C 176.094 176.094 177.055 -0.961 RESID 9 (T): CA 67.399 67.399 67.285 0.114 RESID 9 (T): H 7.900 7.900 8.147 -0.247 RESID 10 (L): N 119.799 119.799 122.302 -2.503 RESID 10 (L): HA 3.975 3.975 3.932 0.043 RESID 10 (L): C 177.752 177.752 178.776 -1.024 RESID 10 (L): CA 58.277 58.277 58.603 -0.326 RESID 10 (L): CB 42.380 42.380 41.856 0.524 RESID 10 (L): H 8.045 8.045 8.421 -0.376 RESID 11 (T): N 114.472 114.472 116.294 -1.822 RESID 11 (T): HA 4.200 4.200 3.956 0.244 RESID 11 (T): C 176.296 176.296 176.796 -0.500 RESID 11 (T): CA 68.061 68.061 67.191 0.870 RESID 11 (T): H 7.904 7.904 8.349 -0.445 RESID 12 (V): N 120.338 120.338 121.360 -1.022 RESID 12 (V): HA 3.562 3.562 3.678 -0.116 RESID 12 (V): C 177.759 177.759 178.152 -0.393 RESID 12 (V): CA 66.924 66.924 66.338 0.586 RESID 12 (V): CB 31.566 31.566 31.111 0.455 RESID 12 (V): H 8.297 8.297 7.977 0.320 RESID 13 (G): N 106.329 106.329 107.789 -1.460 RESID 13 (G): C 174.383 174.383 175.804 -1.421 RESID 13 (G): CA 47.753 47.753 47.334 0.419 RESID 13 (G): H 8.519 8.519 8.339 0.180 RESID 14 (F): N 120.488 120.488 123.493 -3.005 RESID 14 (F): HA 4.200 4.200 4.163 0.037 RESID 14 (F): C 177.591 177.591 177.456 0.135 RESID 14 (F): CA 61.622 61.622 60.857 0.765 RESID 14 (F): CB 38.916 38.916 38.986 -0.070 RESID 14 (F): H 8.641 8.641 8.403 0.238 RESID 15 (G): N 106.569 106.569 107.562 -0.993 RESID 15 (G): C 174.533 174.533 176.012 -1.479 RESID 15 (G): CA 47.632 47.632 47.341 0.291 RESID 15 (G): H 8.573 8.573 8.273 0.300 RESID 16 (I): N 120.720 120.720 123.095 -2.375 RESID 16 (I): HA 3.625 3.625 3.688 -0.062 RESID 16 (I): C 178.658 178.658 177.684 0.974 RESID 16 (I): CA 65.430 65.430 65.071 0.359 RESID 16 (I): CB 37.188 37.188 38.021 -0.833 RESID 16 (I): H 8.573 8.573 8.005 0.568 RESID 17 (L): N 123.135 123.135 120.580 2.555 RESID 17 (L): HA 3.953 3.953 3.929 0.024 RESID 17 (L): C 178.226 178.226 179.002 -0.776 RESID 17 (L): CA 58.917 58.917 58.661 0.256 RESID 17 (L): CB 41.546 41.546 41.497 0.049 RESID 17 (L): H 8.191 8.191 8.220 -0.029 RESID 18 (I): N 117.937 117.937 119.534 -1.597 RESID 18 (I): HA 3.563 3.563 3.430 0.133 RESID 18 (I): C 177.812 177.812 177.672 0.140 RESID 18 (I): CA 64.670 64.670 65.727 -1.057 RESID 18 (I): CB 36.512 36.512 37.668 -1.156 RESID 18 (I): H 8.455 8.455 7.539 0.916 RESID 19 (F): N 119.250 119.250 119.537 -0.287 RESID 19 (F): HA 4.097 4.097 3.954 0.143 RESID 19 (F): C 177.133 177.133 177.864 -0.731 RESID 19 (F): CA 61.902 61.902 62.399 -0.497 RESID 19 (F): CB 39.280 39.280 39.001 0.279 RESID 19 (F): H 8.629 8.629 8.200 0.429 RESID 20 (S): N 114.851 114.851 115.093 -0.242 RESID 20 (S): HA 4.049 4.049 4.159 -0.110 RESID 20 (S): C 177.062 177.062 176.558 0.504 RESID 20 (S): CA 63.443 63.443 61.944 1.498 RESID 20 (S): H 8.588 8.588 8.712 -0.124 RESID 21 (L): N 124.926 124.926 123.199 1.727 RESID 21 (L): HA 4.022 4.022 4.062 -0.040 RESID 21 (L): C 178.183 178.183 178.203 -0.020 RESID 21 (L): CA 58.331 58.331 58.178 0.153 RESID 21 (L): CB 41.771 41.771 42.069 -0.298 RESID 21 (L): H 8.194 8.194 7.566 0.628 RESID 22 (I): N 119.416 119.416 118.880 0.536 RESID 22 (I): HA 3.612 3.612 3.615 -0.003 RESID 22 (I): C 178.539 178.539 178.226 0.313 RESID 22 (I): CA 65.961 65.961 65.466 0.495 RESID 22 (I): CB 37.864 37.864 37.324 0.540 RESID 22 (I): H 8.173 8.173 8.121 0.052 RESID 23 (V): N 119.631 119.631 120.533 -0.902 RESID 23 (V): HA 3.351 3.351 3.680 -0.329 RESID 23 (V): C 177.480 177.480 178.065 -0.585 RESID 23 (V): CA 67.804 67.804 66.765 1.039 RESID 23 (V): CB 31.371 31.371 31.145 0.226 RESID 23 (V): H 8.517 8.517 7.708 0.809 RESID 24 (T): N 115.196 115.196 116.819 -1.623 RESID 24 (T): HA 4.212 4.212 4.027 0.185 RESID 24 (T): C 176.559 176.559 176.506 0.053 RESID 24 (T): CA 68.061 68.061 67.206 0.855 RESID 24 (T): H 8.009 8.009 8.002 0.007 RESID 25 (Y): N 121.989 121.989 123.619 -1.630 RESID 25 (Y): HA 4.035 4.035 4.150 -0.115 RESID 25 (Y): C 177.742 177.742 177.209 0.533 RESID 25 (Y): CA 62.488 62.488 61.956 0.532 RESID 25 (Y): CB 38.766 38.766 38.150 0.616 RESID 25 (Y): H 8.447 8.447 8.617 -0.170 RESID 26 (C): N 117.031 117.031 118.231 -1.200 RESID 26 (C): HA 3.929 3.929 3.708 0.221 RESID 26 (C): C 176.855 176.855 177.157 -0.302 RESID 26 (C): CA 64.377 64.377 63.155 1.222 RESID 26 (C): CB 27.291 27.291 26.446 0.845 RESID 26 (C): H 8.456 8.456 7.779 0.677 RESID 27 (I): N 118.019 118.019 120.606 -2.587 RESID 27 (I): HA 3.725 3.725 3.507 0.218 RESID 27 (I): C 177.543 177.543 178.076 -0.533 RESID 27 (I): CA 64.655 64.655 65.182 -0.527 RESID 27 (I): CB 37.691 37.691 36.912 0.779 RESID 27 (I): H 8.460 8.460 7.959 0.501 RESID 28 (N): N 117.725 117.725 118.612 -0.887 RESID 28 (N): HA 4.466 4.466 4.346 0.120 RESID 28 (N): C 176.330 176.330 177.653 -1.323 RESID 28 (N): CA 56.054 56.054 56.538 -0.484 RESID 28 (N): CB 39.569 39.569 37.772 1.797 RESID 28 (N): H 7.933 7.933 8.114 -0.181 RESID 29 (A): N 120.930 120.930 122.853 -1.923 RESID 29 (A): HA 4.125 4.125 3.975 0.150 RESID 29 (A): C 178.485 178.485 179.617 -1.132 RESID 29 (A): CA 53.646 53.646 55.075 -1.429 RESID 29 (A): CB 18.803 18.803 18.073 0.730 RESID 29 (A): H 8.116 8.116 7.936 0.180 RESID 30 (K): N 116.477 116.477 117.824 -1.347 RESID 30 (K): HA 4.293 4.293 3.990 0.303 RESID 30 (K): C 176.352 176.352 178.153 -1.801 RESID 30 (K): CA 55.901 55.901 58.838 -2.937 RESID 30 (K): CB 32.146 32.146 32.250 -0.104 RESID 30 (K): H 7.710 7.710 8.088 -0.378 RESID 31 (A): N 122.148 122.148 120.583 1.565 RESID 31 (A): HA 4.233 4.233 4.370 -0.137 RESID 31 (A): C 177.308 177.308 179.933 -2.625 RESID 31 (A): CA 53.342 53.342 54.262 -0.920 RESID 31 (A): CB 19.468 19.468 19.329 0.139 RESID 31 (A): H 7.881 7.881 7.988 -0.107 RESID 32 (D): N 117.233 117.233 120.991 -3.758 RESID 32 (D): HA 4.528 4.528 4.561 -0.033 RESID 32 (D): C 176.069 176.069 178.823 -2.754 RESID 32 (D): CA 54.773 54.773 57.535 -2.762 RESID 32 (D): CB 40.220 40.220 40.340 -0.120 RESID 32 (D): H 8.251 8.251 8.439 -0.188 RESID 33 (V): N 116.751 116.751 119.353 -2.602 RESID 33 (V): HA 4.102 4.102 3.848 0.254 RESID 33 (V): C 175.474 175.474 176.902 -1.428 RESID 33 (V): CA 62.618 62.618 65.165 -2.547 RESID 33 (V): CB 32.807 32.807 31.649 1.158 RESID 33 (V): H 7.647 7.647 7.734 -0.087 RESID 34 (L): N 121.923 121.923 118.333 3.590 RESID 34 (L): HA 4.264 4.264 4.234 0.030 RESID 34 (L): C 176.502 176.502 176.144 0.358 RESID 34 (L): CA 55.303 55.303 55.020 0.283 RESID 34 (L): CB 42.665 42.665 41.637 1.028 RESID 34 (L): H 7.876 7.876 7.543 0.333 RESID 35 (F): N 118.600 118.600 119.794 -1.194 RESID 35 (F): HA 4.595 4.595 4.628 -0.033 RESID 35 (F): C 175.009 175.009 174.986 0.023 RESID 35 (F): CA 57.958 57.958 56.892 1.065 RESID 35 (F): CB 39.289 39.289 39.632 -0.343 RESID 35 (F): H 7.788 7.788 7.805 -0.017 RESID 36 (I): N 119.235 119.235 119.657 -0.422 RESID 36 (I): HA 4.106 4.106 3.752 0.354 RESID 36 (I): C 174.800 174.800 175.574 -0.774 RESID 36 (I): CA 60.816 60.816 61.262 -0.446 RESID 36 (I): CB 38.959 38.959 35.412 3.547 RESID 36 (I): H 7.489 7.489 8.423 -0.934 RESID 37 (A): N 126.894 126.894 125.039 1.855 RESID 37 (A): HA 4.523 4.523 4.258 0.265 RESID 37 (A): CA 50.662 50.662 51.688 -1.026 RESID 37 (A): CB 18.385 18.385 18.970 -0.585 RESID 37 (A): H 7.923 7.923 8.037 -0.114 RESID 38 (P): HA 4.406 4.406 4.446 -0.040 RESID 38 (P): C 176.806 176.806 175.892 0.914 RESID 38 (P): CA 62.982 62.982 63.053 -0.071 RESID 38 (P): CB 31.849 31.849 32.119 -0.270 RESID 39 (R): N 119.994 119.994 122.093 -2.099 RESID 39 (R): HA 4.300 4.300 4.662 -0.362 RESID 39 (R): C 175.960 175.960 174.996 0.964 RESID 39 (R): CA 55.808 55.808 55.590 0.218 RESID 39 (R): CB 31.008 31.008 31.735 -0.727 RESID 39 (R): H 8.088 8.088 8.448 -0.360 RESID 40 (E): N 122.023 122.023 122.568 -0.545 RESID 40 (E): HA 4.592 4.592 4.792 -0.200 RESID 40 (E): CA 54.111 54.111 52.419 1.692 RESID 40 (E): CB 29.669 29.669 28.642 1.027 RESID 40 (E): H 8.179 8.179 8.485 -0.306 RESID 41 (P): HA 4.395 4.395 4.092 0.303 RESID 41 (P): C 177.650 177.650 177.038 0.612 RESID 41 (P): CA 63.721 63.721 64.262 -0.541 RESID 41 (P): CB 31.794 31.794 31.757 0.037 RESID 42 (G): N 108.968 108.968 112.277 -3.309 RESID 42 (G): C 173.943 173.943 175.760 -1.817 RESID 42 (G): CA 45.307 45.307 44.918 0.389 RESID 42 (G): H 8.387 8.387 8.297 0.090 RESID 43 (A): N 123.557 123.557 124.597 -1.040 RESID 43 (A): HA 4.320 4.320 4.092 0.228 RESID 43 (A): C 177.613 177.613 178.876 -1.263 RESID 43 (A): CA 52.536 52.536 53.831 -1.295 RESID 43 (A): CB 19.258 19.258 18.703 0.555 RESID 43 (A): H 7.963 7.963 7.834 0.129 RESID 44 (V): N 118.502 118.502 116.692 1.810 RESID 44 (V): HA 4.105 4.105 3.750 0.355 RESID 44 (V): C 175.735 175.735 176.741 -1.006 RESID 44 (V): CA 62.019 62.019 64.231 -2.212 RESID 44 (V): CB 32.901 32.901 31.816 1.085 RESID 44 (V): H 7.940 7.940 7.920 0.020 RESID 45 (S): N 119.252 119.252 115.129 4.123 RESID 45 (S): HA 4.438 4.438 4.357 0.081 RESID 45 (S): C 172.924 172.924 173.448 -0.524 RESID 45 (S): CA 57.844 57.844 57.596 0.248 RESID 45 (S): CB 64.261 64.261 65.292 -1.031 RESID 45 (S): H 8.082 8.082 7.728 0.354 N HA C CA CB H RESID 3 (K): 0.996 0.180 -1.235 -0.951 -0.253 0.060 RESID 4 (E): -1.107 0.006 -1.663 -0.229 -0.580 0.625 RESID 5 (L): -0.433 0.206 0.289 -0.827 0.040 -0.261 RESID 6 (E): 0.462 0.074 -1.844 -0.601 -1.399 0.532 RESID 7 (L): -1.158 0.125 0.430 -0.108 0.113 0.220 RESID 8 (I): 0.371 0.083 -1.949 -0.094 1.320 0.554 RESID 9 (T): -0.877 0.197 -0.961 0.114 ----- -0.247 RESID 10 (L): -2.503 0.043 -1.024 -0.326 0.524 -0.376 RESID 11 (T): -1.822 0.244 -0.500 0.870 ----- -0.445 RESID 12 (V): -1.022 -0.116 -0.393 0.586 0.455 0.320 RESID 13 (G): -1.460 ----- -1.421 0.419 ----- 0.180 RESID 14 (F): -3.005 0.037 0.135 0.765 -0.070 0.238 RESID 15 (G): -0.993 ----- -1.479 0.291 ----- 0.300 RESID 16 (I): -2.375 -0.062 0.974 0.359 -0.833 0.568 RESID 17 (L): 2.555 0.024 -0.776 0.256 0.049 -0.029 RESID 18 (I): -1.597 0.133 0.140 -1.057 -1.156 0.916 RESID 19 (F): -0.287 0.143 -0.731 -0.497 0.279 0.429 RESID 20 (S): -0.242 -0.110 0.504 1.498 ----- -0.124 RESID 21 (L): 1.727 -0.040 -0.020 0.153 -0.298 0.628 RESID 22 (I): 0.536 -0.003 0.313 0.495 0.540 0.052 RESID 23 (V): -0.902 -0.329 -0.585 1.039 0.226 0.809 RESID 24 (T): -1.623 0.185 0.053 0.855 ----- 0.007 RESID 25 (Y): -1.630 -0.115 0.533 0.532 0.616 -0.170 RESID 26 (C): -1.200 0.221 -0.302 1.222 0.845 0.677 RESID 27 (I): -2.587 0.218 -0.533 -0.527 0.779 0.501 RESID 28 (N): -0.887 0.120 -1.323 -0.484 1.797 -0.181 RESID 29 (A): -1.923 0.150 -1.132 -1.429 0.730 0.180 RESID 30 (K): -1.347 0.303 -1.801 -2.937 -0.104 -0.378 RESID 31 (A): 1.565 -0.137 -2.625 -0.920 0.139 -0.107 RESID 32 (D): -3.758 -0.033 -2.754 -2.762 -0.120 -0.188 RESID 33 (V): -2.602 0.254 -1.428 -2.547 1.158 -0.087 RESID 34 (L): 3.590 0.030 0.358 0.283 1.028 0.333 RESID 35 (F): -1.194 -0.033 0.023 1.065 -0.343 -0.017 RESID 36 (I): -0.422 0.354 -0.774 -0.446 3.547 -0.934 RESID 37 (A): 1.855 0.265 ----- -1.026 -0.585 -0.114 RESID 38 (P): ----- -0.040 0.914 -0.071 -0.270 ----- RESID 39 (R): -2.099 -0.362 0.964 0.218 -0.727 -0.360 RESID 40 (E): -0.545 -0.200 ----- 1.692 1.027 -0.306 RESID 41 (P): ----- 0.303 0.612 -0.541 0.037 ----- RESID 42 (G): -3.309 ----- -1.817 0.389 ----- 0.090 RESID 43 (A): -1.040 0.228 -1.263 -1.295 0.555 0.129 RESID 44 (V): 1.810 0.355 -1.006 -2.212 1.085 0.020 RESID 45 (S): 4.123 0.081 -0.524 0.248 -1.031 0.354 DATA CS_STAT_INFO N RMS: 1.857 ppm Count: 42 Average Difference: 0.641 +/- 1.765 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 47 Average Difference: -0.077 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 42 Average Difference: 0.645 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 44 Average Difference: 0.224 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 37 Average Difference: -0.276 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 42 Average Difference: -0.096 +/- 0.392 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.301 -1.663 RESID 2 (S): HA 4.435 4.435 4.228 0.207 RESID 2 (S): C 174.655 174.655 176.316 -1.661 RESID 2 (S): CA 58.287 58.287 60.929 -2.642 RESID 2 (S): CB 64.193 64.193 62.532 1.661 RESID 2 (S): H 8.068 8.068 8.509 -0.441 RESID 3 (K): N 122.754 122.754 120.475 2.279 RESID 3 (K): HA 4.206 4.206 4.128 0.078 RESID 3 (K): C 177.164 177.164 178.678 -1.514 RESID 3 (K): CA 58.053 58.053 59.722 -1.669 RESID 3 (K): CB 32.028 32.028 31.940 0.088 RESID 3 (K): H 8.368 8.368 8.421 -0.053 RESID 4 (E): N 118.462 118.462 119.336 -0.874 RESID 4 (E): HA 4.038 4.038 4.087 -0.049 RESID 4 (E): C 177.164 177.164 179.156 -1.992 RESID 4 (E): CA 59.285 59.285 59.412 -0.127 RESID 4 (E): CB 28.765 28.765 29.211 -0.446 RESID 4 (E): H 8.411 8.411 8.300 0.111 RESID 5 (L): N 119.346 119.346 120.185 -0.839 RESID 5 (L): HA 4.176 4.176 4.037 0.139 RESID 5 (L): C 179.105 179.105 178.786 0.319 RESID 5 (L): CA 57.075 57.075 58.072 -0.997 RESID 5 (L): CB 41.846 41.846 41.977 -0.131 RESID 5 (L): H 7.879 7.879 8.215 -0.336 RESID 6 (E): N 120.818 120.818 120.631 0.187 RESID 6 (E): HA 3.976 3.976 4.003 -0.027 RESID 6 (E): C 177.071 177.071 179.352 -2.281 RESID 6 (E): CA 59.251 59.251 59.880 -0.629 RESID 6 (E): CB 28.428 28.428 29.759 -1.331 RESID 6 (E): H 8.349 8.349 7.953 0.396 RESID 7 (L): N 118.820 118.820 120.402 -1.582 RESID 7 (L): HA 4.094 4.094 4.010 0.084 RESID 7 (L): C 179.724 179.724 179.100 0.624 RESID 7 (L): CA 58.028 58.028 58.193 -0.165 RESID 7 (L): CB 41.906 41.906 42.030 -0.124 RESID 7 (L): H 8.219 8.219 8.279 -0.060 RESID 8 (I): N 120.124 120.124 120.216 -0.092 RESID 8 (I): HA 3.721 3.721 3.626 0.095 RESID 8 (I): C 176.524 176.524 178.275 -1.751 RESID 8 (I): CA 65.101 65.101 65.152 -0.051 RESID 8 (I): CB 38.054 38.054 36.721 1.333 RESID 8 (I): H 8.336 8.336 7.920 0.416 RESID 9 (T): N 116.052 116.052 116.648 -0.596 RESID 9 (T): HA 4.204 4.204 3.946 0.258 RESID 9 (T): C 176.094 176.094 176.961 -0.867 RESID 9 (T): CA 67.399 67.399 67.295 0.104 RESID 9 (T): H 7.900 7.900 8.083 -0.183 RESID 10 (L): N 119.799 119.799 122.109 -2.310 RESID 10 (L): HA 3.975 3.975 4.052 -0.077 RESID 10 (L): C 177.752 177.752 178.760 -1.008 RESID 10 (L): CA 58.277 58.277 58.391 -0.113 RESID 10 (L): CB 42.380 42.380 41.807 0.573 RESID 10 (L): H 8.045 8.045 7.794 0.251 RESID 11 (T): N 114.472 114.472 116.343 -1.871 RESID 11 (T): HA 4.200 4.200 3.975 0.225 RESID 11 (T): C 176.296 176.296 177.034 -0.738 RESID 11 (T): CA 68.061 68.061 67.853 0.208 RESID 11 (T): H 7.904 7.904 8.304 -0.400 RESID 12 (V): N 120.338 120.338 121.094 -0.756 RESID 12 (V): HA 3.562 3.562 3.660 -0.098 RESID 12 (V): C 177.759 177.759 178.099 -0.340 RESID 12 (V): CA 66.924 66.924 67.086 -0.162 RESID 12 (V): CB 31.566 31.566 31.265 0.301 RESID 12 (V): H 8.297 8.297 8.075 0.222 RESID 13 (G): N 106.329 106.329 108.188 -1.859 RESID 13 (G): C 174.383 174.383 176.122 -1.739 RESID 13 (G): CA 47.753 47.753 47.426 0.327 RESID 13 (G): H 8.519 8.519 8.522 -0.003 RESID 14 (F): N 120.488 120.488 123.034 -2.546 RESID 14 (F): HA 4.200 4.200 4.342 -0.142 RESID 14 (F): C 177.591 177.591 177.167 0.424 RESID 14 (F): CA 61.622 61.622 60.046 1.576 RESID 14 (F): CB 38.916 38.916 39.130 -0.214 RESID 14 (F): H 8.641 8.641 8.393 0.248 RESID 15 (G): N 106.569 106.569 107.946 -1.377 RESID 15 (G): C 174.533 174.533 176.018 -1.485 RESID 15 (G): CA 47.632 47.632 47.273 0.359 RESID 15 (G): H 8.573 8.573 8.203 0.370 RESID 16 (I): N 120.720 120.720 122.461 -1.741 RESID 16 (I): HA 3.625 3.625 3.782 -0.157 RESID 16 (I): C 178.658 178.658 177.387 1.271 RESID 16 (I): CA 65.430 65.430 64.635 0.795 RESID 16 (I): CB 37.188 37.188 38.071 -0.883 RESID 16 (I): H 8.573 8.573 8.173 0.400 RESID 17 (L): N 123.135 123.135 122.152 0.983 RESID 17 (L): HA 3.953 3.953 4.041 -0.088 RESID 17 (L): C 178.226 178.226 179.022 -0.796 RESID 17 (L): CA 58.917 58.917 58.479 0.438 RESID 17 (L): CB 41.546 41.546 41.963 -0.417 RESID 17 (L): H 8.191 8.191 7.585 0.606 RESID 18 (I): N 117.937 117.937 119.532 -1.595 RESID 18 (I): HA 3.563 3.563 3.456 0.107 RESID 18 (I): C 177.812 177.812 177.585 0.227 RESID 18 (I): CA 64.670 64.670 65.668 -0.999 RESID 18 (I): CB 36.512 36.512 37.662 -1.150 RESID 18 (I): H 8.455 8.455 7.523 0.932 RESID 19 (F): N 119.250 119.250 119.888 -0.638 RESID 19 (F): HA 4.097 4.097 3.976 0.121 RESID 19 (F): C 177.133 177.133 177.422 -0.289 RESID 19 (F): CA 61.902 61.902 61.642 0.260 RESID 19 (F): CB 39.280 39.280 39.157 0.123 RESID 19 (F): H 8.629 8.629 7.868 0.761 RESID 20 (S): N 114.851 114.851 115.868 -1.017 RESID 20 (S): HA 4.049 4.049 4.046 0.003 RESID 20 (S): C 177.062 177.062 176.676 0.386 RESID 20 (S): CA 63.443 63.443 62.123 1.320 RESID 20 (S): H 8.588 8.588 8.724 -0.136 RESID 21 (L): N 124.926 124.926 123.704 1.222 RESID 21 (L): HA 4.022 4.022 4.045 -0.023 RESID 21 (L): C 178.183 178.183 178.721 -0.538 RESID 21 (L): CA 58.331 58.331 57.986 0.345 RESID 21 (L): CB 41.771 41.771 42.034 -0.263 RESID 21 (L): H 8.194 8.194 7.845 0.349 RESID 22 (I): N 119.416 119.416 118.235 1.181 RESID 22 (I): HA 3.612 3.612 3.595 0.017 RESID 22 (I): C 178.539 178.539 178.177 0.362 RESID 22 (I): CA 65.961 65.961 64.864 1.097 RESID 22 (I): CB 37.864 37.864 36.544 1.321 RESID 22 (I): H 8.173 8.173 7.912 0.261 RESID 23 (V): N 119.631 119.631 120.549 -0.918 RESID 23 (V): HA 3.351 3.351 3.570 -0.219 RESID 23 (V): C 177.480 177.480 178.253 -0.773 RESID 23 (V): CA 67.804 67.804 66.954 0.850 RESID 23 (V): CB 31.371 31.371 31.320 0.051 RESID 23 (V): H 8.517 8.517 7.725 0.792 RESID 24 (T): N 115.196 115.196 117.318 -2.122 RESID 24 (T): HA 4.212 4.212 3.891 0.321 RESID 24 (T): C 176.559 176.559 176.660 -0.101 RESID 24 (T): CA 68.061 68.061 67.294 0.767 RESID 24 (T): H 8.009 8.009 8.314 -0.305 RESID 25 (Y): N 121.989 121.989 122.997 -1.008 RESID 25 (Y): HA 4.035 4.035 4.135 -0.100 RESID 25 (Y): C 177.742 177.742 177.310 0.432 RESID 25 (Y): CA 62.488 62.488 62.591 -0.103 RESID 25 (Y): CB 38.766 38.766 38.339 0.427 RESID 25 (Y): H 8.447 8.447 8.429 0.018 RESID 26 (C): N 117.031 117.031 118.010 -0.979 RESID 26 (C): HA 3.929 3.929 4.072 -0.143 RESID 26 (C): C 176.855 176.855 177.067 -0.212 RESID 26 (C): CA 64.377 64.377 64.960 -0.583 RESID 26 (C): CB 27.291 27.291 27.388 -0.097 RESID 26 (C): H 8.456 8.456 7.923 0.533 RESID 27 (I): N 118.019 118.019 120.521 -2.502 RESID 27 (I): HA 3.725 3.725 3.562 0.163 RESID 27 (I): C 177.543 177.543 177.903 -0.360 RESID 27 (I): CA 64.655 64.655 65.074 -0.419 RESID 27 (I): CB 37.691 37.691 36.998 0.693 RESID 27 (I): H 8.460 8.460 7.840 0.620 RESID 28 (N): N 117.725 117.725 118.322 -0.597 RESID 28 (N): HA 4.466 4.466 4.310 0.156 RESID 28 (N): C 176.330 176.330 177.426 -1.096 RESID 28 (N): CA 56.054 56.054 56.276 -0.223 RESID 28 (N): CB 39.569 39.569 38.449 1.120 RESID 28 (N): H 7.933 7.933 7.787 0.146 RESID 29 (A): N 120.930 120.930 123.413 -2.483 RESID 29 (A): HA 4.125 4.125 3.959 0.166 RESID 29 (A): C 178.485 178.485 179.235 -0.750 RESID 29 (A): CA 53.646 53.646 55.048 -1.402 RESID 29 (A): CB 18.803 18.803 18.366 0.438 RESID 29 (A): H 8.116 8.116 7.915 0.201 RESID 30 (K): N 116.477 116.477 118.711 -2.234 RESID 30 (K): HA 4.293 4.293 3.981 0.312 RESID 30 (K): C 176.352 176.352 178.396 -2.044 RESID 30 (K): CA 55.901 55.901 58.840 -2.939 RESID 30 (K): CB 32.146 32.146 32.385 -0.239 RESID 30 (K): H 7.710 7.710 8.162 -0.452 RESID 31 (A): N 122.148 122.148 121.826 0.322 RESID 31 (A): HA 4.233 4.233 4.367 -0.134 RESID 31 (A): C 177.308 177.308 179.668 -2.360 RESID 31 (A): CA 53.342 53.342 54.241 -0.899 RESID 31 (A): CB 19.468 19.468 19.143 0.325 RESID 31 (A): H 7.881 7.881 7.634 0.247 RESID 32 (D): N 117.233 117.233 120.945 -3.712 RESID 32 (D): HA 4.528 4.528 4.637 -0.109 RESID 32 (D): C 176.069 176.069 178.792 -2.723 RESID 32 (D): CA 54.773 54.773 57.114 -2.341 RESID 32 (D): CB 40.220 40.220 40.221 -0.001 RESID 32 (D): H 8.251 8.251 8.527 -0.276 RESID 33 (V): N 116.751 116.751 117.857 -1.106 RESID 33 (V): HA 4.102 4.102 3.839 0.263 RESID 33 (V): C 175.474 175.474 176.786 -1.312 RESID 33 (V): CA 62.618 62.618 63.956 -1.338 RESID 33 (V): CB 32.807 32.807 31.279 1.528 RESID 33 (V): H 7.647 7.647 7.748 -0.101 RESID 34 (L): N 121.923 121.923 118.685 3.238 RESID 34 (L): HA 4.264 4.264 4.078 0.186 RESID 34 (L): C 176.502 176.502 175.730 0.772 RESID 34 (L): CA 55.303 55.303 55.308 -0.005 RESID 34 (L): CB 42.665 42.665 41.660 1.005 RESID 34 (L): H 7.876 7.876 7.557 0.319 RESID 35 (F): N 118.600 118.600 118.016 0.584 RESID 35 (F): HA 4.595 4.595 4.709 -0.114 RESID 35 (F): C 175.009 175.009 176.331 -1.322 RESID 35 (F): CA 57.958 57.958 56.826 1.132 RESID 35 (F): CB 39.289 39.289 40.503 -1.214 RESID 35 (F): H 7.788 7.788 7.909 -0.121 RESID 36 (I): N 119.235 119.235 121.679 -2.444 RESID 36 (I): HA 4.106 4.106 4.123 -0.017 RESID 36 (I): C 174.800 174.800 175.090 -0.290 RESID 36 (I): CA 60.816 60.816 60.149 0.667 RESID 36 (I): CB 38.959 38.959 34.617 4.342 RESID 36 (I): H 7.489 7.489 8.470 -0.981 RESID 37 (A): N 126.894 126.894 127.449 -0.555 RESID 37 (A): HA 4.523 4.523 4.229 0.294 RESID 37 (A): CA 50.662 50.662 51.381 -0.719 RESID 37 (A): CB 18.385 18.385 18.285 0.100 RESID 37 (A): H 7.923 7.923 8.023 -0.100 RESID 38 (P): HA 4.406 4.406 4.452 -0.046 RESID 38 (P): C 176.806 176.806 175.825 0.981 RESID 38 (P): CA 62.982 62.982 63.202 -0.220 RESID 38 (P): CB 31.849 31.849 31.671 0.178 RESID 39 (R): N 119.994 119.994 123.338 -3.344 RESID 39 (R): HA 4.300 4.300 4.575 -0.275 RESID 39 (R): C 175.960 175.960 175.144 0.816 RESID 39 (R): CA 55.808 55.808 54.701 1.107 RESID 39 (R): CB 31.008 31.008 31.512 -0.504 RESID 39 (R): H 8.088 8.088 8.229 -0.141 RESID 40 (E): N 122.023 122.023 121.693 0.330 RESID 40 (E): HA 4.592 4.592 4.369 0.223 RESID 40 (E): CA 54.111 54.111 55.445 -1.334 RESID 40 (E): CB 29.669 29.669 29.871 -0.202 RESID 40 (E): H 8.179 8.179 8.581 -0.402 RESID 41 (P): HA 4.395 4.395 4.360 0.035 RESID 41 (P): C 177.650 177.650 177.263 0.387 RESID 41 (P): CA 63.721 63.721 63.099 0.622 RESID 41 (P): CB 31.794 31.794 31.054 0.740 RESID 42 (G): N 108.968 108.968 114.730 -5.762 RESID 42 (G): C 173.943 173.943 174.787 -0.844 RESID 42 (G): CA 45.307 45.307 45.619 -0.312 RESID 42 (G): H 8.387 8.387 8.515 -0.128 RESID 43 (A): N 123.557 123.557 119.176 4.381 RESID 43 (A): HA 4.320 4.320 4.021 0.299 RESID 43 (A): C 177.613 177.613 177.937 -0.324 RESID 43 (A): CA 52.536 52.536 52.878 -0.342 RESID 43 (A): CB 19.258 19.258 17.652 1.606 RESID 43 (A): H 7.963 7.963 7.507 0.456 RESID 44 (V): N 118.502 118.502 114.099 4.403 RESID 44 (V): HA 4.105 4.105 3.516 0.589 RESID 44 (V): C 175.735 175.735 175.587 0.148 RESID 44 (V): CA 62.019 62.019 63.635 -1.616 RESID 44 (V): CB 32.901 32.901 29.993 2.908 RESID 44 (V): H 7.940 7.940 8.096 -0.156 RESID 45 (S): N 119.252 119.252 110.550 8.702 RESID 45 (S): HA 4.438 4.438 4.025 0.413 RESID 45 (S): C 172.924 172.924 174.426 -1.502 RESID 45 (S): CA 57.844 57.844 59.288 -1.444 RESID 45 (S): CB 64.261 64.261 62.242 2.018 RESID 45 (S): H 8.082 8.082 7.943 0.139 N HA C CA CB H RESID 3 (K): 2.279 0.078 -1.514 -1.669 0.088 -0.053 RESID 4 (E): -0.874 -0.049 -1.992 -0.127 -0.446 0.111 RESID 5 (L): -0.839 0.139 0.319 -0.997 -0.131 -0.336 RESID 6 (E): 0.187 -0.027 -2.281 -0.629 -1.331 0.396 RESID 7 (L): -1.582 0.084 0.624 -0.165 -0.124 -0.060 RESID 8 (I): -0.092 0.095 -1.751 -0.051 1.333 0.416 RESID 9 (T): -0.596 0.258 -0.867 0.104 ----- -0.183 RESID 10 (L): -2.310 -0.077 -1.008 -0.113 0.573 0.251 RESID 11 (T): -1.871 0.225 -0.738 0.208 ----- -0.400 RESID 12 (V): -0.756 -0.098 -0.340 -0.162 0.301 0.222 RESID 13 (G): -1.859 ----- -1.739 0.327 ----- -0.003 RESID 14 (F): -2.546 -0.142 0.424 1.576 -0.214 0.248 RESID 15 (G): -1.377 ----- -1.485 0.359 ----- 0.370 RESID 16 (I): -1.741 -0.157 1.271 0.795 -0.883 0.400 RESID 17 (L): 0.983 -0.088 -0.796 0.438 -0.417 0.606 RESID 18 (I): -1.595 0.107 0.227 -0.999 -1.150 0.932 RESID 19 (F): -0.638 0.121 -0.289 0.260 0.123 0.761 RESID 20 (S): -1.017 0.003 0.386 1.320 ----- -0.136 RESID 21 (L): 1.222 -0.023 -0.538 0.345 -0.263 0.349 RESID 22 (I): 1.181 0.017 0.362 1.097 1.321 0.261 RESID 23 (V): -0.918 -0.219 -0.773 0.850 0.051 0.792 RESID 24 (T): -2.122 0.321 -0.101 0.767 ----- -0.305 RESID 25 (Y): -1.008 -0.100 0.432 -0.103 0.427 0.018 RESID 26 (C): -0.979 -0.143 -0.212 -0.583 -0.097 0.533 RESID 27 (I): -2.502 0.163 -0.360 -0.419 0.693 0.620 RESID 28 (N): -0.597 0.156 -1.096 -0.223 1.120 0.146 RESID 29 (A): -2.483 0.166 -0.750 -1.402 0.438 0.201 RESID 30 (K): -2.234 0.312 -2.044 -2.939 -0.239 -0.452 RESID 31 (A): 0.322 -0.134 -2.360 -0.899 0.325 0.247 RESID 32 (D): -3.712 -0.109 -2.723 -2.341 -0.001 -0.276 RESID 33 (V): -1.106 0.263 -1.312 -1.338 1.528 -0.101 RESID 34 (L): 3.238 0.186 0.772 -0.005 1.005 0.319 RESID 35 (F): 0.584 -0.114 -1.322 1.132 -1.214 -0.121 RESID 36 (I): -2.444 -0.017 -0.290 0.667 4.342 -0.981 RESID 37 (A): -0.555 0.294 ----- -0.719 0.100 -0.100 RESID 38 (P): ----- -0.046 0.981 -0.220 0.178 ----- RESID 39 (R): -3.344 -0.275 0.816 1.107 -0.504 -0.141 RESID 40 (E): 0.330 0.223 ----- -1.334 -0.202 -0.402 RESID 41 (P): ----- 0.035 0.387 0.622 0.740 ----- RESID 42 (G): -5.762 ----- -0.844 -0.312 ----- -0.128 RESID 43 (A): 4.381 0.299 -0.324 -0.342 1.606 0.456 RESID 44 (V): 4.403 0.589 0.148 -1.616 2.908 -0.156 RESID 45 (S): 8.702 0.413 -1.502 -1.444 2.018 0.139 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 42 Average Difference: 0.555 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 47 Average Difference: -0.079 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 42 Average Difference: 0.616 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 44 Average Difference: 0.269 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 37 Average Difference: -0.423 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 42 Average Difference: -0.096 +/- 0.392 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.766 -1.128 RESID 2 (S): HA 4.435 4.435 4.051 0.384 RESID 2 (S): C 174.655 174.655 176.191 -1.536 RESID 2 (S): CA 58.287 58.287 60.854 -2.567 RESID 2 (S): CB 64.193 64.193 62.648 1.545 RESID 2 (S): H 8.068 8.068 8.643 -0.575 RESID 3 (K): N 122.754 122.754 119.634 3.120 RESID 3 (K): HA 4.206 4.206 4.009 0.197 RESID 3 (K): C 177.164 177.164 178.779 -1.615 RESID 3 (K): CA 58.053 58.053 59.738 -1.685 RESID 3 (K): CB 32.028 32.028 32.328 -0.299 RESID 3 (K): H 8.368 8.368 8.281 0.087 RESID 4 (E): N 118.462 118.462 119.583 -1.121 RESID 4 (E): HA 4.038 4.038 4.060 -0.022 RESID 4 (E): C 177.164 177.164 179.080 -1.916 RESID 4 (E): CA 59.285 59.285 59.091 0.194 RESID 4 (E): CB 28.765 28.765 28.780 -0.015 RESID 4 (E): H 8.411 8.411 8.187 0.224 RESID 5 (L): N 119.346 119.346 118.569 0.777 RESID 5 (L): HA 4.176 4.176 3.969 0.207 RESID 5 (L): C 179.105 179.105 178.827 0.278 RESID 5 (L): CA 57.075 57.075 58.624 -1.549 RESID 5 (L): CB 41.846 41.846 41.810 0.036 RESID 5 (L): H 7.879 7.879 8.059 -0.180 RESID 6 (E): N 120.818 120.818 120.419 0.399 RESID 6 (E): HA 3.976 3.976 4.028 -0.052 RESID 6 (E): C 177.071 177.071 179.121 -2.050 RESID 6 (E): CA 59.251 59.251 59.578 -0.327 RESID 6 (E): CB 28.428 28.428 29.506 -1.078 RESID 6 (E): H 8.349 8.349 7.379 0.970 RESID 7 (L): N 118.820 118.820 120.752 -1.932 RESID 7 (L): HA 4.094 4.094 4.055 0.039 RESID 7 (L): C 179.724 179.724 179.154 0.570 RESID 7 (L): CA 58.028 58.028 58.232 -0.204 RESID 7 (L): CB 41.906 41.906 41.595 0.311 RESID 7 (L): H 8.219 8.219 7.781 0.438 RESID 8 (I): N 120.124 120.124 120.019 0.105 RESID 8 (I): HA 3.721 3.721 3.605 0.116 RESID 8 (I): C 176.524 176.524 178.324 -1.800 RESID 8 (I): CA 65.101 65.101 65.416 -0.315 RESID 8 (I): CB 38.054 38.054 36.708 1.346 RESID 8 (I): H 8.336 8.336 8.438 -0.102 RESID 9 (T): N 116.052 116.052 116.341 -0.289 RESID 9 (T): HA 4.204 4.204 4.010 0.194 RESID 9 (T): C 176.094 176.094 177.052 -0.958 RESID 9 (T): CA 67.399 67.399 66.890 0.509 RESID 9 (T): H 7.900 7.900 7.898 0.002 RESID 10 (L): N 119.799 119.799 122.305 -2.506 RESID 10 (L): HA 3.975 3.975 4.093 -0.118 RESID 10 (L): C 177.752 177.752 179.047 -1.295 RESID 10 (L): CA 58.277 58.277 58.231 0.046 RESID 10 (L): CB 42.380 42.380 41.204 1.176 RESID 10 (L): H 8.045 8.045 8.128 -0.083 RESID 11 (T): N 114.472 114.472 116.478 -2.006 RESID 11 (T): HA 4.200 4.200 4.023 0.177 RESID 11 (T): C 176.296 176.296 176.817 -0.521 RESID 11 (T): CA 68.061 68.061 67.293 0.768 RESID 11 (T): H 7.904 7.904 8.353 -0.449 RESID 12 (V): N 120.338 120.338 121.403 -1.065 RESID 12 (V): HA 3.562 3.562 3.692 -0.130 RESID 12 (V): C 177.759 177.759 178.311 -0.552 RESID 12 (V): CA 66.924 66.924 65.810 1.114 RESID 12 (V): CB 31.566 31.566 30.778 0.788 RESID 12 (V): H 8.297 8.297 7.818 0.479 RESID 13 (G): N 106.329 106.329 107.685 -1.356 RESID 13 (G): C 174.383 174.383 175.863 -1.480 RESID 13 (G): CA 47.753 47.753 47.209 0.544 RESID 13 (G): H 8.519 8.519 8.227 0.292 RESID 14 (F): N 120.488 120.488 123.423 -2.935 RESID 14 (F): HA 4.200 4.200 4.235 -0.035 RESID 14 (F): C 177.591 177.591 177.294 0.297 RESID 14 (F): CA 61.622 61.622 60.192 1.430 RESID 14 (F): CB 38.916 38.916 39.027 -0.111 RESID 14 (F): H 8.641 8.641 8.166 0.475 RESID 15 (G): N 106.569 106.569 107.858 -1.289 RESID 15 (G): C 174.533 174.533 175.993 -1.460 RESID 15 (G): CA 47.632 47.632 47.393 0.239 RESID 15 (G): H 8.573 8.573 8.550 0.023 RESID 16 (I): N 120.720 120.720 122.680 -1.960 RESID 16 (I): HA 3.625 3.625 3.710 -0.085 RESID 16 (I): C 178.658 178.658 177.652 1.006 RESID 16 (I): CA 65.430 65.430 64.832 0.598 RESID 16 (I): CB 37.188 37.188 37.961 -0.773 RESID 16 (I): H 8.573 8.573 7.773 0.800 RESID 17 (L): N 123.135 123.135 120.815 2.320 RESID 17 (L): HA 3.953 3.953 3.944 0.009 RESID 17 (L): C 178.226 178.226 178.784 -0.558 RESID 17 (L): CA 58.917 58.917 58.609 0.308 RESID 17 (L): CB 41.546 41.546 41.584 -0.038 RESID 17 (L): H 8.191 8.191 7.739 0.452 RESID 18 (I): N 117.937 117.937 119.600 -1.663 RESID 18 (I): HA 3.563 3.563 3.358 0.205 RESID 18 (I): C 177.812 177.812 177.745 0.067 RESID 18 (I): CA 64.670 64.670 65.595 -0.925 RESID 18 (I): CB 36.512 36.512 37.479 -0.967 RESID 18 (I): H 8.455 8.455 7.563 0.892 RESID 19 (F): N 119.250 119.250 119.328 -0.078 RESID 19 (F): HA 4.097 4.097 3.941 0.156 RESID 19 (F): C 177.133 177.133 177.822 -0.689 RESID 19 (F): CA 61.902 61.902 62.775 -0.873 RESID 19 (F): CB 39.280 39.280 38.663 0.617 RESID 19 (F): H 8.629 8.629 8.025 0.604 RESID 20 (S): N 114.851 114.851 114.536 0.315 RESID 20 (S): HA 4.049 4.049 4.120 -0.071 RESID 20 (S): C 177.062 177.062 176.338 0.724 RESID 20 (S): CA 63.443 63.443 62.391 1.052 RESID 20 (S): H 8.588 8.588 8.503 0.085 RESID 21 (L): N 124.926 124.926 122.911 2.015 RESID 21 (L): HA 4.022 4.022 4.020 0.002 RESID 21 (L): C 178.183 178.183 178.220 -0.037 RESID 21 (L): CA 58.331 58.331 58.094 0.237 RESID 21 (L): CB 41.771 41.771 41.767 0.003 RESID 21 (L): H 8.194 8.194 7.804 0.390 RESID 22 (I): N 119.416 119.416 119.018 0.398 RESID 22 (I): HA 3.612 3.612 3.659 -0.047 RESID 22 (I): C 178.539 178.539 178.403 0.136 RESID 22 (I): CA 65.961 65.961 65.060 0.901 RESID 22 (I): CB 37.864 37.864 36.687 1.177 RESID 22 (I): H 8.173 8.173 8.066 0.107 RESID 23 (V): N 119.631 119.631 120.862 -1.231 RESID 23 (V): HA 3.351 3.351 3.732 -0.381 RESID 23 (V): C 177.480 177.480 178.178 -0.698 RESID 23 (V): CA 67.804 67.804 66.926 0.878 RESID 23 (V): CB 31.371 31.371 31.270 0.101 RESID 23 (V): H 8.517 8.517 8.447 0.070 RESID 24 (T): N 115.196 115.196 117.287 -2.091 RESID 24 (T): HA 4.212 4.212 3.926 0.286 RESID 24 (T): C 176.559 176.559 176.486 0.073 RESID 24 (T): CA 68.061 68.061 67.059 1.002 RESID 24 (T): H 8.009 8.009 8.451 -0.442 RESID 25 (Y): N 121.989 121.989 123.506 -1.517 RESID 25 (Y): HA 4.035 4.035 4.241 -0.206 RESID 25 (Y): C 177.742 177.742 176.992 0.750 RESID 25 (Y): CA 62.488 62.488 61.689 0.799 RESID 25 (Y): CB 38.766 38.766 38.584 0.182 RESID 25 (Y): H 8.447 8.447 8.224 0.223 RESID 26 (C): N 117.031 117.031 118.492 -1.461 RESID 26 (C): HA 3.929 3.929 4.053 -0.124 RESID 26 (C): C 176.855 176.855 177.268 -0.413 RESID 26 (C): CA 64.377 64.377 63.405 0.972 RESID 26 (C): CB 27.291 27.291 26.349 0.942 RESID 26 (C): H 8.456 8.456 8.407 0.049 RESID 27 (I): N 118.019 118.019 120.811 -2.792 RESID 27 (I): HA 3.725 3.725 3.529 0.196 RESID 27 (I): C 177.543 177.543 177.299 0.244 RESID 27 (I): CA 64.655 64.655 65.758 -1.103 RESID 27 (I): CB 37.691 37.691 37.843 -0.152 RESID 27 (I): H 8.460 8.460 7.834 0.626 RESID 28 (N): N 117.725 117.725 118.333 -0.608 RESID 28 (N): HA 4.466 4.466 4.300 0.166 RESID 28 (N): C 176.330 176.330 177.406 -1.076 RESID 28 (N): CA 56.054 56.054 56.742 -0.688 RESID 28 (N): CB 39.569 39.569 38.041 1.528 RESID 28 (N): H 7.933 7.933 7.884 0.049 RESID 29 (A): N 120.930 120.930 123.445 -2.515 RESID 29 (A): HA 4.125 4.125 3.871 0.254 RESID 29 (A): C 178.485 178.485 179.125 -0.640 RESID 29 (A): CA 53.646 53.646 54.770 -1.124 RESID 29 (A): CB 18.803 18.803 18.187 0.616 RESID 29 (A): H 8.116 8.116 7.950 0.166 RESID 30 (K): N 116.477 116.477 118.829 -2.352 RESID 30 (K): HA 4.293 4.293 3.888 0.405 RESID 30 (K): C 176.352 176.352 178.763 -2.411 RESID 30 (K): CA 55.901 55.901 59.201 -3.300 RESID 30 (K): CB 32.146 32.146 32.150 -0.004 RESID 30 (K): H 7.710 7.710 7.588 0.122 RESID 31 (A): N 122.148 122.148 122.090 0.058 RESID 31 (A): HA 4.233 4.233 4.069 0.164 RESID 31 (A): C 177.308 177.308 179.525 -2.217 RESID 31 (A): CA 53.342 53.342 55.370 -2.028 RESID 31 (A): CB 19.468 19.468 18.090 1.378 RESID 31 (A): H 7.881 7.881 7.805 0.076 RESID 32 (D): N 117.233 117.233 118.870 -1.637 RESID 32 (D): HA 4.528 4.528 4.381 0.147 RESID 32 (D): C 176.069 176.069 178.302 -2.233 RESID 32 (D): CA 54.773 54.773 57.860 -3.087 RESID 32 (D): CB 40.220 40.220 40.715 -0.495 RESID 32 (D): H 8.251 8.251 7.829 0.422 RESID 33 (V): N 116.751 116.751 120.396 -3.645 RESID 33 (V): HA 4.102 4.102 3.840 0.262 RESID 33 (V): C 175.474 175.474 178.006 -2.532 RESID 33 (V): CA 62.618 62.618 65.228 -2.610 RESID 33 (V): CB 32.807 32.807 31.803 1.004 RESID 33 (V): H 7.647 7.647 7.675 -0.028 RESID 34 (L): N 121.923 121.923 120.447 1.476 RESID 34 (L): HA 4.264 4.264 3.749 0.515 RESID 34 (L): C 176.502 176.502 177.133 -0.631 RESID 34 (L): CA 55.303 55.303 57.900 -2.597 RESID 34 (L): CB 42.665 42.665 42.064 0.601 RESID 34 (L): H 7.876 7.876 8.140 -0.264 RESID 35 (F): N 118.600 118.600 115.974 2.626 RESID 35 (F): HA 4.595 4.595 4.619 -0.024 RESID 35 (F): C 175.009 175.009 174.637 0.372 RESID 35 (F): CA 57.958 57.958 56.435 1.523 RESID 35 (F): CB 39.289 39.289 39.051 0.238 RESID 35 (F): H 7.788 7.788 7.535 0.253 RESID 36 (I): N 119.235 119.235 121.979 -2.744 RESID 36 (I): HA 4.106 4.106 3.724 0.382 RESID 36 (I): C 174.800 174.800 175.959 -1.159 RESID 36 (I): CA 60.816 60.816 61.174 -0.358 RESID 36 (I): CB 38.959 38.959 34.730 4.229 RESID 36 (I): H 7.489 7.489 7.959 -0.470 RESID 37 (A): N 126.894 126.894 128.606 -1.712 RESID 37 (A): HA 4.523 4.523 4.339 0.184 RESID 37 (A): CA 50.662 50.662 51.768 -1.106 RESID 37 (A): CB 18.385 18.385 18.959 -0.574 RESID 37 (A): H 7.923 7.923 8.693 -0.770 RESID 38 (P): HA 4.406 4.406 4.471 -0.065 RESID 38 (P): C 176.806 176.806 176.264 0.542 RESID 38 (P): CA 62.982 62.982 62.867 0.115 RESID 38 (P): CB 31.849 31.849 32.137 -0.288 RESID 39 (R): N 119.994 119.994 120.817 -0.823 RESID 39 (R): HA 4.300 4.300 4.578 -0.278 RESID 39 (R): C 175.960 175.960 175.051 0.909 RESID 39 (R): CA 55.808 55.808 55.581 0.227 RESID 39 (R): CB 31.008 31.008 30.807 0.201 RESID 39 (R): H 8.088 8.088 8.328 -0.240 RESID 40 (E): N 122.023 122.023 122.414 -0.391 RESID 40 (E): HA 4.592 4.592 4.697 -0.105 RESID 40 (E): CA 54.111 54.111 53.621 0.490 RESID 40 (E): CB 29.669 29.669 29.983 -0.314 RESID 40 (E): H 8.179 8.179 8.602 -0.423 RESID 41 (P): HA 4.395 4.395 4.432 -0.037 RESID 41 (P): C 177.650 177.650 177.188 0.462 RESID 41 (P): CA 63.721 63.721 63.318 0.403 RESID 41 (P): CB 31.794 31.794 30.903 0.891 RESID 42 (G): N 108.968 108.968 112.886 -3.918 RESID 42 (G): C 173.943 173.943 174.675 -0.732 RESID 42 (G): CA 45.307 45.307 44.826 0.481 RESID 42 (G): H 8.387 8.387 8.152 0.235 RESID 43 (A): N 123.557 123.557 123.416 0.141 RESID 43 (A): HA 4.320 4.320 4.130 0.190 RESID 43 (A): C 177.613 177.613 177.964 -0.351 RESID 43 (A): CA 52.536 52.536 52.817 -0.281 RESID 43 (A): CB 19.258 19.258 19.265 -0.007 RESID 43 (A): H 7.963 7.963 7.432 0.531 RESID 44 (V): N 118.502 118.502 118.611 -0.109 RESID 44 (V): HA 4.105 4.105 3.575 0.530 RESID 44 (V): C 175.735 175.735 176.713 -0.978 RESID 44 (V): CA 62.019 62.019 63.951 -1.932 RESID 44 (V): CB 32.901 32.901 31.370 1.531 RESID 44 (V): H 7.940 7.940 8.349 -0.409 RESID 45 (S): N 119.252 119.252 115.049 4.203 RESID 45 (S): HA 4.438 4.438 4.123 0.315 RESID 45 (S): C 172.924 172.924 173.783 -0.859 RESID 45 (S): CA 57.844 57.844 58.930 -1.086 RESID 45 (S): CB 64.261 64.261 62.941 1.320 RESID 45 (S): H 8.082 8.082 8.224 -0.142 N HA C CA CB H RESID 3 (K): 3.120 0.197 -1.615 -1.685 -0.299 0.087 RESID 4 (E): -1.121 -0.022 -1.916 0.194 -0.015 0.224 RESID 5 (L): 0.777 0.207 0.278 -1.549 0.036 -0.180 RESID 6 (E): 0.399 -0.052 -2.050 -0.327 -1.078 0.970 RESID 7 (L): -1.932 0.039 0.570 -0.204 0.311 0.438 RESID 8 (I): 0.105 0.116 -1.800 -0.315 1.346 -0.102 RESID 9 (T): -0.289 0.194 -0.958 0.509 ----- 0.002 RESID 10 (L): -2.506 -0.118 -1.295 0.046 1.176 -0.083 RESID 11 (T): -2.006 0.177 -0.521 0.768 ----- -0.449 RESID 12 (V): -1.065 -0.130 -0.552 1.114 0.788 0.479 RESID 13 (G): -1.356 ----- -1.480 0.544 ----- 0.292 RESID 14 (F): -2.935 -0.035 0.297 1.430 -0.111 0.475 RESID 15 (G): -1.289 ----- -1.460 0.239 ----- 0.023 RESID 16 (I): -1.960 -0.085 1.006 0.598 -0.773 0.800 RESID 17 (L): 2.320 0.009 -0.558 0.308 -0.038 0.452 RESID 18 (I): -1.663 0.205 0.067 -0.925 -0.967 0.892 RESID 19 (F): -0.078 0.156 -0.689 -0.873 0.617 0.604 RESID 20 (S): 0.315 -0.071 0.724 1.052 ----- 0.085 RESID 21 (L): 2.015 0.002 -0.037 0.237 0.003 0.390 RESID 22 (I): 0.398 -0.047 0.136 0.901 1.177 0.107 RESID 23 (V): -1.231 -0.381 -0.698 0.878 0.101 0.070 RESID 24 (T): -2.091 0.286 0.073 1.002 ----- -0.442 RESID 25 (Y): -1.517 -0.206 0.750 0.799 0.182 0.223 RESID 26 (C): -1.461 -0.124 -0.413 0.972 0.942 0.049 RESID 27 (I): -2.792 0.196 0.244 -1.103 -0.152 0.626 RESID 28 (N): -0.608 0.166 -1.076 -0.688 1.528 0.049 RESID 29 (A): -2.515 0.254 -0.640 -1.124 0.616 0.166 RESID 30 (K): -2.352 0.405 -2.411 -3.300 -0.004 0.122 RESID 31 (A): 0.058 0.164 -2.217 -2.028 1.378 0.076 RESID 32 (D): -1.637 0.147 -2.233 -3.087 -0.495 0.422 RESID 33 (V): -3.645 0.262 -2.532 -2.610 1.004 -0.028 RESID 34 (L): 1.476 0.515 -0.631 -2.597 0.601 -0.264 RESID 35 (F): 2.626 -0.024 0.372 1.523 0.238 0.253 RESID 36 (I): -2.744 0.382 -1.159 -0.358 4.229 -0.470 RESID 37 (A): -1.712 0.184 ----- -1.106 -0.574 -0.770 RESID 38 (P): ----- -0.065 0.542 0.115 -0.288 ----- RESID 39 (R): -0.823 -0.278 0.909 0.227 0.201 -0.240 RESID 40 (E): -0.391 -0.105 ----- 0.490 -0.314 -0.423 RESID 41 (P): ----- -0.037 0.462 0.403 0.891 ----- RESID 42 (G): -3.918 ----- -0.732 0.481 ----- 0.235 RESID 43 (A): 0.141 0.190 -0.351 -0.281 -0.007 0.531 RESID 44 (V): -0.109 0.530 -0.978 -1.932 1.531 -0.409 RESID 45 (S): 4.203 0.315 -0.859 -1.086 1.320 -0.142 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 42 Average Difference: 0.736 +/- 1.806 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 47 Average Difference: -0.090 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 42 Average Difference: 0.642 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 44 Average Difference: 0.339 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 37 Average Difference: -0.450 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 42 Average Difference: -0.109 +/- 0.400 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 117.624 -2.986 RESID 2 (S): HA 4.435 4.435 4.121 0.314 RESID 2 (S): C 174.655 174.655 176.425 -1.770 RESID 2 (S): CA 58.287 58.287 61.296 -3.009 RESID 2 (S): CB 64.193 64.193 63.316 0.877 RESID 2 (S): H 8.068 8.068 8.747 -0.679 RESID 3 (K): N 122.754 122.754 120.076 2.678 RESID 3 (K): HA 4.206 4.206 3.983 0.223 RESID 3 (K): C 177.164 177.164 178.994 -1.830 RESID 3 (K): CA 58.053 58.053 59.815 -1.762 RESID 3 (K): CB 32.028 32.028 32.276 -0.248 RESID 3 (K): H 8.368 8.368 8.420 -0.052 RESID 4 (E): N 118.462 118.462 119.371 -0.909 RESID 4 (E): HA 4.038 4.038 4.070 -0.032 RESID 4 (E): C 177.164 177.164 178.987 -1.823 RESID 4 (E): CA 59.285 59.285 59.372 -0.087 RESID 4 (E): CB 28.765 28.765 29.598 -0.833 RESID 4 (E): H 8.411 8.411 8.128 0.283 RESID 5 (L): N 119.346 119.346 119.956 -0.610 RESID 5 (L): HA 4.176 4.176 4.038 0.138 RESID 5 (L): C 179.105 179.105 179.657 -0.552 RESID 5 (L): CA 57.075 57.075 57.732 -0.657 RESID 5 (L): CB 41.846 41.846 40.829 1.017 RESID 5 (L): H 7.879 7.879 7.563 0.316 RESID 6 (E): N 120.818 120.818 119.903 0.915 RESID 6 (E): HA 3.976 3.976 4.123 -0.147 RESID 6 (E): C 177.071 177.071 179.252 -2.181 RESID 6 (E): CA 59.251 59.251 59.472 -0.221 RESID 6 (E): CB 28.428 28.428 29.305 -0.877 RESID 6 (E): H 8.349 8.349 8.320 0.029 RESID 7 (L): N 118.820 118.820 120.878 -2.058 RESID 7 (L): HA 4.094 4.094 3.975 0.119 RESID 7 (L): C 179.724 179.724 179.116 0.608 RESID 7 (L): CA 58.028 58.028 58.172 -0.144 RESID 7 (L): CB 41.906 41.906 41.861 0.045 RESID 7 (L): H 8.219 8.219 7.675 0.544 RESID 8 (I): N 120.124 120.124 119.286 0.838 RESID 8 (I): HA 3.721 3.721 3.705 0.016 RESID 8 (I): C 176.524 176.524 178.201 -1.677 RESID 8 (I): CA 65.101 65.101 65.054 0.047 RESID 8 (I): CB 38.054 38.054 36.898 1.156 RESID 8 (I): H 8.336 8.336 8.271 0.065 RESID 9 (T): N 116.052 116.052 117.258 -1.206 RESID 9 (T): HA 4.204 4.204 3.974 0.230 RESID 9 (T): C 176.094 176.094 176.698 -0.604 RESID 9 (T): CA 67.399 67.399 67.259 0.140 RESID 9 (T): H 7.900 7.900 7.844 0.056 RESID 10 (L): N 119.799 119.799 122.296 -2.497 RESID 10 (L): HA 3.975 3.975 4.017 -0.042 RESID 10 (L): C 177.752 177.752 178.120 -0.368 RESID 10 (L): CA 58.277 58.277 58.635 -0.358 RESID 10 (L): CB 42.380 42.380 41.998 0.382 RESID 10 (L): H 8.045 8.045 8.337 -0.292 RESID 11 (T): N 114.472 114.472 116.469 -1.997 RESID 11 (T): HA 4.200 4.200 3.929 0.271 RESID 11 (T): C 176.296 176.296 176.830 -0.534 RESID 11 (T): CA 68.061 68.061 67.853 0.208 RESID 11 (T): H 7.904 7.904 7.948 -0.044 RESID 12 (V): N 120.338 120.338 121.131 -0.793 RESID 12 (V): HA 3.562 3.562 3.618 -0.056 RESID 12 (V): C 177.759 177.759 177.915 -0.156 RESID 12 (V): CA 66.924 66.924 66.820 0.104 RESID 12 (V): CB 31.566 31.566 31.640 -0.074 RESID 12 (V): H 8.297 8.297 7.851 0.446 RESID 13 (G): N 106.329 106.329 108.278 -1.949 RESID 13 (G): C 174.383 174.383 175.665 -1.282 RESID 13 (G): CA 47.753 47.753 47.365 0.388 RESID 13 (G): H 8.519 8.519 8.252 0.267 RESID 14 (F): N 120.488 120.488 123.299 -2.811 RESID 14 (F): HA 4.200 4.200 4.148 0.052 RESID 14 (F): C 177.591 177.591 177.454 0.137 RESID 14 (F): CA 61.622 61.622 60.663 0.960 RESID 14 (F): CB 38.916 38.916 38.930 -0.014 RESID 14 (F): H 8.641 8.641 8.513 0.128 RESID 15 (G): N 106.569 106.569 107.324 -0.755 RESID 15 (G): C 174.533 174.533 176.010 -1.477 RESID 15 (G): CA 47.632 47.632 47.221 0.411 RESID 15 (G): H 8.573 8.573 7.936 0.637 RESID 16 (I): N 120.720 120.720 123.135 -2.415 RESID 16 (I): HA 3.625 3.625 3.684 -0.059 RESID 16 (I): C 178.658 178.658 177.416 1.242 RESID 16 (I): CA 65.430 65.430 64.908 0.522 RESID 16 (I): CB 37.188 37.188 38.080 -0.891 RESID 16 (I): H 8.573 8.573 7.786 0.787 RESID 17 (L): N 123.135 123.135 120.822 2.313 RESID 17 (L): HA 3.953 3.953 3.909 0.044 RESID 17 (L): C 178.226 178.226 178.767 -0.541 RESID 17 (L): CA 58.917 58.917 58.569 0.348 RESID 17 (L): CB 41.546 41.546 41.864 -0.318 RESID 17 (L): H 8.191 8.191 8.242 -0.051 RESID 18 (I): N 117.937 117.937 119.458 -1.521 RESID 18 (I): HA 3.563 3.563 3.426 0.137 RESID 18 (I): C 177.812 177.812 177.650 0.162 RESID 18 (I): CA 64.670 64.670 65.596 -0.926 RESID 18 (I): CB 36.512 36.512 37.582 -1.070 RESID 18 (I): H 8.455 8.455 7.533 0.922 RESID 19 (F): N 119.250 119.250 119.718 -0.468 RESID 19 (F): HA 4.097 4.097 3.950 0.147 RESID 19 (F): C 177.133 177.133 177.885 -0.752 RESID 19 (F): CA 61.902 61.902 62.228 -0.326 RESID 19 (F): CB 39.280 39.280 38.693 0.587 RESID 19 (F): H 8.629 8.629 7.842 0.787 RESID 20 (S): N 114.851 114.851 115.352 -0.501 RESID 20 (S): HA 4.049 4.049 4.138 -0.089 RESID 20 (S): C 177.062 177.062 176.345 0.717 RESID 20 (S): CA 63.443 63.443 62.522 0.921 RESID 20 (S): H 8.588 8.588 8.441 0.147 RESID 21 (L): N 124.926 124.926 123.657 1.269 RESID 21 (L): HA 4.022 4.022 3.960 0.062 RESID 21 (L): C 178.183 178.183 178.117 0.066 RESID 21 (L): CA 58.331 58.331 58.251 0.081 RESID 21 (L): CB 41.771 41.771 41.841 -0.070 RESID 21 (L): H 8.194 8.194 7.694 0.500 RESID 22 (I): N 119.416 119.416 118.854 0.562 RESID 22 (I): HA 3.612 3.612 3.568 0.044 RESID 22 (I): C 178.539 178.539 178.174 0.365 RESID 22 (I): CA 65.961 65.961 65.422 0.539 RESID 22 (I): CB 37.864 37.864 37.353 0.510 RESID 22 (I): H 8.173 8.173 7.804 0.369 RESID 23 (V): N 119.631 119.631 120.714 -1.083 RESID 23 (V): HA 3.351 3.351 3.652 -0.301 RESID 23 (V): C 177.480 177.480 178.146 -0.666 RESID 23 (V): CA 67.804 67.804 66.380 1.424 RESID 23 (V): CB 31.371 31.371 30.974 0.397 RESID 23 (V): H 8.517 8.517 8.066 0.451 RESID 24 (T): N 115.196 115.196 117.380 -2.184 RESID 24 (T): HA 4.212 4.212 4.000 0.212 RESID 24 (T): C 176.559 176.559 176.475 0.084 RESID 24 (T): CA 68.061 68.061 66.806 1.255 RESID 24 (T): H 8.009 8.009 8.563 -0.554 RESID 25 (Y): N 121.989 121.989 123.864 -1.875 RESID 25 (Y): HA 4.035 4.035 4.346 -0.311 RESID 25 (Y): C 177.742 177.742 177.188 0.554 RESID 25 (Y): CA 62.488 62.488 61.083 1.405 RESID 25 (Y): CB 38.766 38.766 38.475 0.291 RESID 25 (Y): H 8.447 8.447 8.363 0.084 RESID 26 (C): N 117.031 117.031 118.254 -1.223 RESID 26 (C): HA 3.929 3.929 3.926 0.003 RESID 26 (C): C 176.855 176.855 177.284 -0.429 RESID 26 (C): CA 64.377 64.377 64.204 0.173 RESID 26 (C): CB 27.291 27.291 26.708 0.583 RESID 26 (C): H 8.456 8.456 8.036 0.420 RESID 27 (I): N 118.019 118.019 120.872 -2.853 RESID 27 (I): HA 3.725 3.725 3.489 0.236 RESID 27 (I): C 177.543 177.543 177.364 0.179 RESID 27 (I): CA 64.655 64.655 65.710 -1.054 RESID 27 (I): CB 37.691 37.691 37.790 -0.099 RESID 27 (I): H 8.460 8.460 7.945 0.515 RESID 28 (N): N 117.725 117.725 118.277 -0.552 RESID 28 (N): HA 4.466 4.466 4.259 0.207 RESID 28 (N): C 176.330 176.330 177.158 -0.828 RESID 28 (N): CA 56.054 56.054 56.974 -0.920 RESID 28 (N): CB 39.569 39.569 38.148 1.421 RESID 28 (N): H 7.933 7.933 7.932 0.001 RESID 29 (A): N 120.930 120.930 122.917 -1.987 RESID 29 (A): HA 4.125 4.125 3.817 0.308 RESID 29 (A): C 178.485 178.485 179.137 -0.652 RESID 29 (A): CA 53.646 53.646 55.084 -1.438 RESID 29 (A): CB 18.803 18.803 18.269 0.534 RESID 29 (A): H 8.116 8.116 7.568 0.548 RESID 30 (K): N 116.477 116.477 118.357 -1.880 RESID 30 (K): HA 4.293 4.293 3.957 0.336 RESID 30 (K): C 176.352 176.352 178.574 -2.222 RESID 30 (K): CA 55.901 55.901 58.792 -2.891 RESID 30 (K): CB 32.146 32.146 32.247 -0.101 RESID 30 (K): H 7.710 7.710 7.645 0.065 RESID 31 (A): N 122.148 122.148 122.141 0.007 RESID 31 (A): HA 4.233 4.233 4.341 -0.108 RESID 31 (A): C 177.308 177.308 179.730 -2.422 RESID 31 (A): CA 53.342 53.342 54.405 -1.063 RESID 31 (A): CB 19.468 19.468 19.248 0.220 RESID 31 (A): H 7.881 7.881 7.893 -0.012 RESID 32 (D): N 117.233 117.233 120.950 -3.717 RESID 32 (D): HA 4.528 4.528 4.486 0.042 RESID 32 (D): C 176.069 176.069 179.083 -3.014 RESID 32 (D): CA 54.773 54.773 57.439 -2.666 RESID 32 (D): CB 40.220 40.220 40.117 0.103 RESID 32 (D): H 8.251 8.251 8.648 -0.397 RESID 33 (V): N 116.751 116.751 118.982 -2.231 RESID 33 (V): HA 4.102 4.102 3.814 0.287 RESID 33 (V): C 175.474 175.474 176.962 -1.488 RESID 33 (V): CA 62.618 62.618 65.108 -2.490 RESID 33 (V): CB 32.807 32.807 31.765 1.042 RESID 33 (V): H 7.647 7.647 7.825 -0.178 RESID 34 (L): N 121.923 121.923 119.388 2.535 RESID 34 (L): HA 4.264 4.264 4.370 -0.106 RESID 34 (L): C 176.502 176.502 176.152 0.350 RESID 34 (L): CA 55.303 55.303 55.112 0.191 RESID 34 (L): CB 42.665 42.665 42.694 -0.029 RESID 34 (L): H 7.876 7.876 8.098 -0.222 RESID 35 (F): N 118.600 118.600 120.553 -1.953 RESID 35 (F): HA 4.595 4.595 4.636 -0.041 RESID 35 (F): C 175.009 175.009 174.928 0.081 RESID 35 (F): CA 57.958 57.958 57.095 0.863 RESID 35 (F): CB 39.289 39.289 40.057 -0.768 RESID 35 (F): H 7.788 7.788 7.949 -0.161 RESID 36 (I): N 119.235 119.235 119.719 -0.484 RESID 36 (I): HA 4.106 4.106 3.743 0.363 RESID 36 (I): C 174.800 174.800 175.638 -0.838 RESID 36 (I): CA 60.816 60.816 61.232 -0.416 RESID 36 (I): CB 38.959 38.959 35.437 3.522 RESID 36 (I): H 7.489 7.489 8.487 -0.998 RESID 37 (A): N 126.894 126.894 124.791 2.103 RESID 37 (A): HA 4.523 4.523 4.199 0.324 RESID 37 (A): CA 50.662 50.662 51.782 -1.120 RESID 37 (A): CB 18.385 18.385 18.903 -0.518 RESID 37 (A): H 7.923 7.923 8.113 -0.190 RESID 38 (P): HA 4.406 4.406 4.502 -0.096 RESID 38 (P): C 176.806 176.806 175.860 0.946 RESID 38 (P): CA 62.982 62.982 62.857 0.125 RESID 38 (P): CB 31.849 31.849 32.227 -0.378 RESID 39 (R): N 119.994 119.994 119.422 0.572 RESID 39 (R): HA 4.300 4.300 4.690 -0.390 RESID 39 (R): C 175.960 175.960 174.658 1.302 RESID 39 (R): CA 55.808 55.808 55.063 0.745 RESID 39 (R): CB 31.008 31.008 31.686 -0.678 RESID 39 (R): H 8.088 8.088 8.236 -0.148 RESID 40 (E): N 122.023 122.023 121.304 0.719 RESID 40 (E): HA 4.592 4.592 4.782 -0.190 RESID 40 (E): CA 54.111 54.111 53.413 0.698 RESID 40 (E): CB 29.669 29.669 29.381 0.288 RESID 40 (E): H 8.179 8.179 8.557 -0.378 RESID 41 (P): HA 4.395 4.395 4.116 0.279 RESID 41 (P): C 177.650 177.650 177.082 0.568 RESID 41 (P): CA 63.721 63.721 64.381 -0.660 RESID 41 (P): CB 31.794 31.794 31.646 0.148 RESID 42 (G): N 108.968 108.968 110.805 -1.837 RESID 42 (G): C 173.943 173.943 174.747 -0.804 RESID 42 (G): CA 45.307 45.307 44.696 0.612 RESID 42 (G): H 8.387 8.387 8.423 -0.036 RESID 43 (A): N 123.557 123.557 125.459 -1.902 RESID 43 (A): HA 4.320 4.320 3.858 0.462 RESID 43 (A): C 177.613 177.613 176.928 0.685 RESID 43 (A): CA 52.536 52.536 54.319 -1.783 RESID 43 (A): CB 19.258 19.258 17.971 1.288 RESID 43 (A): H 7.963 7.963 8.181 -0.218 RESID 44 (V): N 118.502 118.502 119.968 -1.466 RESID 44 (V): HA 4.105 4.105 4.287 -0.182 RESID 44 (V): C 175.735 175.735 175.060 0.675 RESID 44 (V): CA 62.019 62.019 62.068 -0.049 RESID 44 (V): CB 32.901 32.901 32.984 -0.083 RESID 44 (V): H 7.940 7.940 8.073 -0.133 RESID 45 (S): N 119.252 119.252 121.054 -1.802 RESID 45 (S): HA 4.438 4.438 4.474 -0.036 RESID 45 (S): C 172.924 172.924 173.649 -0.725 RESID 45 (S): CA 57.844 57.844 58.258 -0.414 RESID 45 (S): CB 64.261 64.261 64.194 0.067 RESID 45 (S): H 8.082 8.082 8.549 -0.467 N HA C CA CB H RESID 3 (K): 2.678 0.223 -1.830 -1.762 -0.248 -0.052 RESID 4 (E): -0.909 -0.032 -1.823 -0.087 -0.833 0.283 RESID 5 (L): -0.610 0.138 -0.552 -0.657 1.017 0.316 RESID 6 (E): 0.915 -0.147 -2.181 -0.221 -0.877 0.029 RESID 7 (L): -2.058 0.119 0.608 -0.144 0.045 0.544 RESID 8 (I): 0.838 0.016 -1.677 0.047 1.156 0.065 RESID 9 (T): -1.206 0.230 -0.604 0.140 ----- 0.056 RESID 10 (L): -2.497 -0.042 -0.368 -0.358 0.382 -0.292 RESID 11 (T): -1.997 0.271 -0.534 0.208 ----- -0.044 RESID 12 (V): -0.793 -0.056 -0.156 0.104 -0.074 0.446 RESID 13 (G): -1.949 ----- -1.282 0.388 ----- 0.267 RESID 14 (F): -2.811 0.052 0.137 0.960 -0.014 0.128 RESID 15 (G): -0.755 ----- -1.477 0.411 ----- 0.637 RESID 16 (I): -2.415 -0.059 1.242 0.522 -0.891 0.787 RESID 17 (L): 2.313 0.044 -0.541 0.348 -0.318 -0.051 RESID 18 (I): -1.521 0.137 0.162 -0.926 -1.070 0.922 RESID 19 (F): -0.468 0.147 -0.752 -0.326 0.587 0.787 RESID 20 (S): -0.501 -0.089 0.717 0.921 ----- 0.147 RESID 21 (L): 1.269 0.062 0.066 0.081 -0.070 0.500 RESID 22 (I): 0.562 0.044 0.365 0.539 0.510 0.369 RESID 23 (V): -1.083 -0.301 -0.666 1.424 0.397 0.451 RESID 24 (T): -2.184 0.212 0.084 1.255 ----- -0.554 RESID 25 (Y): -1.875 -0.311 0.554 1.405 0.291 0.084 RESID 26 (C): -1.223 0.003 -0.429 0.173 0.583 0.420 RESID 27 (I): -2.853 0.236 0.179 -1.054 -0.099 0.515 RESID 28 (N): -0.552 0.207 -0.828 -0.920 1.421 0.001 RESID 29 (A): -1.987 0.308 -0.652 -1.438 0.534 0.548 RESID 30 (K): -1.880 0.336 -2.222 -2.891 -0.101 0.065 RESID 31 (A): 0.007 -0.108 -2.422 -1.063 0.220 -0.012 RESID 32 (D): -3.717 0.042 -3.014 -2.666 0.103 -0.397 RESID 33 (V): -2.231 0.287 -1.488 -2.490 1.042 -0.178 RESID 34 (L): 2.535 -0.106 0.350 0.191 -0.029 -0.222 RESID 35 (F): -1.953 -0.041 0.081 0.863 -0.768 -0.161 RESID 36 (I): -0.484 0.363 -0.838 -0.416 3.522 -0.998 RESID 37 (A): 2.103 0.324 ----- -1.120 -0.518 -0.190 RESID 38 (P): ----- -0.096 0.946 0.125 -0.378 ----- RESID 39 (R): 0.572 -0.390 1.302 0.745 -0.678 -0.148 RESID 40 (E): 0.719 -0.190 ----- 0.698 0.288 -0.378 RESID 41 (P): ----- 0.279 0.568 -0.660 0.148 ----- RESID 42 (G): -1.837 ----- -0.804 0.612 ----- -0.036 RESID 43 (A): -1.902 0.462 0.685 -1.783 1.288 -0.218 RESID 44 (V): -1.466 -0.182 0.675 -0.049 -0.083 -0.133 RESID 45 (S): -1.802 -0.036 -0.725 -0.414 0.067 -0.467 DATA CS_STAT_INFO N RMS: 1.808 ppm Count: 42 Average Difference: 0.905 +/- 1.585 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 47 Average Difference: -0.072 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 42 Average Difference: 0.498 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 44 Average Difference: 0.279 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 37 Average Difference: -0.201 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 42 Average Difference: -0.075 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.552 -0.914 RESID 2 (S): HA 4.435 4.435 4.212 0.223 RESID 2 (S): C 174.655 174.655 176.068 -1.413 RESID 2 (S): CA 58.287 58.287 60.851 -2.564 RESID 2 (S): CB 64.193 64.193 62.894 1.299 RESID 2 (S): H 8.068 8.068 8.587 -0.519 RESID 3 (K): N 122.754 122.754 121.003 1.751 RESID 3 (K): HA 4.206 4.206 4.140 0.066 RESID 3 (K): C 177.164 177.164 178.980 -1.816 RESID 3 (K): CA 58.053 58.053 58.828 -0.775 RESID 3 (K): CB 32.028 32.028 31.740 0.288 RESID 3 (K): H 8.368 8.368 8.591 -0.223 RESID 4 (E): N 118.462 118.462 119.685 -1.223 RESID 4 (E): HA 4.038 4.038 4.076 -0.038 RESID 4 (E): C 177.164 177.164 179.132 -1.968 RESID 4 (E): CA 59.285 59.285 59.441 -0.156 RESID 4 (E): CB 28.765 28.765 29.259 -0.494 RESID 4 (E): H 8.411 8.411 8.280 0.131 RESID 5 (L): N 119.346 119.346 120.138 -0.792 RESID 5 (L): HA 4.176 4.176 3.957 0.219 RESID 5 (L): C 179.105 179.105 178.615 0.490 RESID 5 (L): CA 57.075 57.075 58.261 -1.186 RESID 5 (L): CB 41.846 41.846 41.949 -0.103 RESID 5 (L): H 7.879 7.879 7.858 0.021 RESID 6 (E): N 120.818 120.818 120.038 0.780 RESID 6 (E): HA 3.976 3.976 3.966 0.010 RESID 6 (E): C 177.071 177.071 179.316 -2.245 RESID 6 (E): CA 59.251 59.251 59.620 -0.369 RESID 6 (E): CB 28.428 28.428 29.724 -1.296 RESID 6 (E): H 8.349 8.349 8.105 0.244 RESID 7 (L): N 118.820 118.820 120.212 -1.392 RESID 7 (L): HA 4.094 4.094 4.015 0.079 RESID 7 (L): C 179.724 179.724 179.101 0.623 RESID 7 (L): CA 58.028 58.028 58.024 0.004 RESID 7 (L): CB 41.906 41.906 42.038 -0.132 RESID 7 (L): H 8.219 8.219 8.219 0.000 RESID 8 (I): N 120.124 120.124 119.945 0.179 RESID 8 (I): HA 3.721 3.721 3.616 0.105 RESID 8 (I): C 176.524 176.524 178.197 -1.673 RESID 8 (I): CA 65.101 65.101 65.196 -0.095 RESID 8 (I): CB 38.054 38.054 36.900 1.154 RESID 8 (I): H 8.336 8.336 7.883 0.453 RESID 9 (T): N 116.052 116.052 117.156 -1.104 RESID 9 (T): HA 4.204 4.204 3.915 0.289 RESID 9 (T): C 176.094 176.094 176.868 -0.774 RESID 9 (T): CA 67.399 67.399 67.227 0.172 RESID 9 (T): H 7.900 7.900 8.068 -0.168 RESID 10 (L): N 119.799 119.799 121.538 -1.739 RESID 10 (L): HA 3.975 3.975 3.947 0.028 RESID 10 (L): C 177.752 177.752 178.896 -1.144 RESID 10 (L): CA 58.277 58.277 58.264 0.013 RESID 10 (L): CB 42.380 42.380 41.801 0.579 RESID 10 (L): H 8.045 8.045 7.668 0.377 RESID 11 (T): N 114.472 114.472 116.341 -1.869 RESID 11 (T): HA 4.200 4.200 4.035 0.165 RESID 11 (T): C 176.296 176.296 176.812 -0.516 RESID 11 (T): CA 68.061 68.061 67.268 0.793 RESID 11 (T): H 7.904 7.904 8.156 -0.252 RESID 12 (V): N 120.338 120.338 121.345 -1.007 RESID 12 (V): HA 3.562 3.562 3.580 -0.018 RESID 12 (V): C 177.759 177.759 177.920 -0.161 RESID 12 (V): CA 66.924 66.924 66.878 0.046 RESID 12 (V): CB 31.566 31.566 31.416 0.150 RESID 12 (V): H 8.297 8.297 8.522 -0.225 RESID 13 (G): N 106.329 106.329 107.865 -1.536 RESID 13 (G): C 174.383 174.383 175.786 -1.403 RESID 13 (G): CA 47.753 47.753 47.312 0.441 RESID 13 (G): H 8.519 8.519 8.154 0.365 RESID 14 (F): N 120.488 120.488 123.292 -2.804 RESID 14 (F): HA 4.200 4.200 4.156 0.044 RESID 14 (F): C 177.591 177.591 177.499 0.092 RESID 14 (F): CA 61.622 61.622 60.947 0.675 RESID 14 (F): CB 38.916 38.916 39.058 -0.142 RESID 14 (F): H 8.641 8.641 8.525 0.116 RESID 15 (G): N 106.569 106.569 107.380 -0.811 RESID 15 (G): C 174.533 174.533 175.986 -1.453 RESID 15 (G): CA 47.632 47.632 47.282 0.350 RESID 15 (G): H 8.573 8.573 8.501 0.072 RESID 16 (I): N 120.720 120.720 122.870 -2.150 RESID 16 (I): HA 3.625 3.625 3.756 -0.131 RESID 16 (I): C 178.658 178.658 177.549 1.109 RESID 16 (I): CA 65.430 65.430 64.737 0.693 RESID 16 (I): CB 37.188 37.188 38.075 -0.887 RESID 16 (I): H 8.573 8.573 7.841 0.732 RESID 17 (L): N 123.135 123.135 120.970 2.165 RESID 17 (L): HA 3.953 3.953 3.917 0.036 RESID 17 (L): C 178.226 178.226 178.929 -0.703 RESID 17 (L): CA 58.917 58.917 58.785 0.132 RESID 17 (L): CB 41.546 41.546 41.389 0.157 RESID 17 (L): H 8.191 8.191 8.234 -0.043 RESID 18 (I): N 117.937 117.937 119.336 -1.399 RESID 18 (I): HA 3.563 3.563 3.416 0.147 RESID 18 (I): C 177.812 177.812 177.674 0.138 RESID 18 (I): CA 64.670 64.670 65.542 -0.872 RESID 18 (I): CB 36.512 36.512 37.584 -1.072 RESID 18 (I): H 8.455 8.455 7.443 1.012 RESID 19 (F): N 119.250 119.250 119.935 -0.685 RESID 19 (F): HA 4.097 4.097 3.957 0.140 RESID 19 (F): C 177.133 177.133 177.747 -0.614 RESID 19 (F): CA 61.902 61.902 62.235 -0.333 RESID 19 (F): CB 39.280 39.280 39.010 0.270 RESID 19 (F): H 8.629 8.629 7.724 0.905 RESID 20 (S): N 114.851 114.851 115.408 -0.557 RESID 20 (S): HA 4.049 4.049 4.153 -0.104 RESID 20 (S): C 177.062 177.062 176.709 0.353 RESID 20 (S): CA 63.443 63.443 62.091 1.352 RESID 20 (S): H 8.588 8.588 8.647 -0.059 RESID 21 (L): N 124.926 124.926 123.704 1.222 RESID 21 (L): HA 4.022 4.022 4.024 -0.002 RESID 21 (L): C 178.183 178.183 178.198 -0.015 RESID 21 (L): CA 58.331 58.331 58.348 -0.017 RESID 21 (L): CB 41.771 41.771 42.024 -0.253 RESID 21 (L): H 8.194 8.194 7.940 0.254 RESID 22 (I): N 119.416 119.416 118.716 0.700 RESID 22 (I): HA 3.612 3.612 3.530 0.082 RESID 22 (I): C 178.539 178.539 178.220 0.319 RESID 22 (I): CA 65.961 65.961 65.327 0.634 RESID 22 (I): CB 37.864 37.864 37.353 0.511 RESID 22 (I): H 8.173 8.173 7.973 0.200 RESID 23 (V): N 119.631 119.631 120.574 -0.943 RESID 23 (V): HA 3.351 3.351 3.644 -0.293 RESID 23 (V): C 177.480 177.480 177.774 -0.294 RESID 23 (V): CA 67.804 67.804 66.773 1.030 RESID 23 (V): CB 31.371 31.371 31.225 0.146 RESID 23 (V): H 8.517 8.517 7.511 1.006 RESID 24 (T): N 115.196 115.196 117.662 -2.466 RESID 24 (T): HA 4.212 4.212 3.903 0.309 RESID 24 (T): C 176.559 176.559 176.544 0.015 RESID 24 (T): CA 68.061 68.061 67.115 0.946 RESID 24 (T): H 8.009 8.009 8.111 -0.102 RESID 25 (Y): N 121.989 121.989 122.738 -0.749 RESID 25 (Y): HA 4.035 4.035 4.152 -0.117 RESID 25 (Y): C 177.742 177.742 177.058 0.684 RESID 25 (Y): CA 62.488 62.488 62.377 0.111 RESID 25 (Y): CB 38.766 38.766 38.482 0.284 RESID 25 (Y): H 8.447 8.447 8.586 -0.139 RESID 26 (C): N 117.031 117.031 118.535 -1.504 RESID 26 (C): HA 3.929 3.929 3.958 -0.029 RESID 26 (C): C 176.855 176.855 177.061 -0.206 RESID 26 (C): CA 64.377 64.377 64.586 -0.209 RESID 26 (C): CB 27.291 27.291 27.572 -0.281 RESID 26 (C): H 8.456 8.456 7.772 0.684 RESID 27 (I): N 118.019 118.019 120.633 -2.614 RESID 27 (I): HA 3.725 3.725 3.514 0.211 RESID 27 (I): C 177.543 177.543 177.738 -0.195 RESID 27 (I): CA 64.655 64.655 65.730 -1.075 RESID 27 (I): CB 37.691 37.691 37.727 -0.036 RESID 27 (I): H 8.460 8.460 7.826 0.634 RESID 28 (N): N 117.725 117.725 118.633 -0.908 RESID 28 (N): HA 4.466 4.466 4.369 0.097 RESID 28 (N): C 176.330 176.330 177.415 -1.085 RESID 28 (N): CA 56.054 56.054 56.110 -0.056 RESID 28 (N): CB 39.569 39.569 37.800 1.769 RESID 28 (N): H 7.933 7.933 7.977 -0.044 RESID 29 (A): N 120.930 120.930 123.156 -2.226 RESID 29 (A): HA 4.125 4.125 3.852 0.273 RESID 29 (A): C 178.485 178.485 179.573 -1.088 RESID 29 (A): CA 53.646 53.646 55.137 -1.491 RESID 29 (A): CB 18.803 18.803 18.046 0.757 RESID 29 (A): H 8.116 8.116 8.232 -0.116 RESID 30 (K): N 116.477 116.477 118.652 -2.175 RESID 30 (K): HA 4.293 4.293 3.921 0.372 RESID 30 (K): C 176.352 176.352 178.788 -2.436 RESID 30 (K): CA 55.901 55.901 59.412 -3.511 RESID 30 (K): CB 32.146 32.146 32.292 -0.146 RESID 30 (K): H 7.710 7.710 7.982 -0.272 RESID 31 (A): N 122.148 122.148 121.975 0.173 RESID 31 (A): HA 4.233 4.233 4.147 0.086 RESID 31 (A): C 177.308 177.308 179.868 -2.560 RESID 31 (A): CA 53.342 53.342 55.259 -1.917 RESID 31 (A): CB 19.468 19.468 18.198 1.270 RESID 31 (A): H 7.881 7.881 7.914 -0.033 RESID 32 (D): N 117.233 117.233 119.365 -2.132 RESID 32 (D): HA 4.528 4.528 4.402 0.126 RESID 32 (D): C 176.069 176.069 178.507 -2.438 RESID 32 (D): CA 54.773 54.773 57.604 -2.831 RESID 32 (D): CB 40.220 40.220 40.258 -0.038 RESID 32 (D): H 8.251 8.251 8.069 0.182 RESID 33 (V): N 116.751 116.751 119.956 -3.205 RESID 33 (V): HA 4.102 4.102 3.756 0.346 RESID 33 (V): C 175.474 175.474 177.947 -2.473 RESID 33 (V): CA 62.618 62.618 65.832 -3.214 RESID 33 (V): CB 32.807 32.807 31.748 1.059 RESID 33 (V): H 7.647 7.647 7.806 -0.159 RESID 34 (L): N 121.923 121.923 119.892 2.031 RESID 34 (L): HA 4.264 4.264 3.763 0.501 RESID 34 (L): C 176.502 176.502 177.335 -0.833 RESID 34 (L): CA 55.303 55.303 57.712 -2.409 RESID 34 (L): CB 42.665 42.665 41.935 0.730 RESID 34 (L): H 7.876 7.876 7.991 -0.115 RESID 35 (F): N 118.600 118.600 116.223 2.377 RESID 35 (F): HA 4.595 4.595 4.608 -0.013 RESID 35 (F): C 175.009 175.009 174.689 0.320 RESID 35 (F): CA 57.958 57.958 56.517 1.441 RESID 35 (F): CB 39.289 39.289 38.462 0.827 RESID 35 (F): H 7.788 7.788 7.559 0.229 RESID 36 (I): N 119.235 119.235 121.579 -2.344 RESID 36 (I): HA 4.106 4.106 3.727 0.379 RESID 36 (I): C 174.800 174.800 176.002 -1.202 RESID 36 (I): CA 60.816 60.816 61.082 -0.266 RESID 36 (I): CB 38.959 38.959 34.768 4.191 RESID 36 (I): H 7.489 7.489 8.035 -0.546 RESID 37 (A): N 126.894 126.894 128.370 -1.476 RESID 37 (A): HA 4.523 4.523 4.224 0.299 RESID 37 (A): CA 50.662 50.662 51.518 -0.856 RESID 37 (A): CB 18.385 18.385 18.739 -0.354 RESID 37 (A): H 7.923 7.923 8.348 -0.425 RESID 38 (P): HA 4.406 4.406 4.248 0.158 RESID 38 (P): C 176.806 176.806 176.010 0.796 RESID 38 (P): CA 62.982 62.982 63.671 -0.689 RESID 38 (P): CB 31.849 31.849 31.819 0.031 RESID 39 (R): N 119.994 119.994 122.272 -2.278 RESID 39 (R): HA 4.300 4.300 4.488 -0.188 RESID 39 (R): C 175.960 175.960 175.115 0.845 RESID 39 (R): CA 55.808 55.808 55.708 0.100 RESID 39 (R): CB 31.008 31.008 30.999 0.009 RESID 39 (R): H 8.088 8.088 8.349 -0.261 RESID 40 (E): N 122.023 122.023 124.153 -2.130 RESID 40 (E): HA 4.592 4.592 4.690 -0.098 RESID 40 (E): CA 54.111 54.111 52.200 1.911 RESID 40 (E): CB 29.669 29.669 28.614 1.055 RESID 40 (E): H 8.179 8.179 8.519 -0.340 RESID 41 (P): HA 4.395 4.395 4.163 0.232 RESID 41 (P): C 177.650 177.650 177.490 0.160 RESID 41 (P): CA 63.721 63.721 63.604 0.117 RESID 41 (P): CB 31.794 31.794 30.959 0.835 RESID 42 (G): N 108.968 108.968 111.606 -2.638 RESID 42 (G): C 173.943 173.943 174.752 -0.809 RESID 42 (G): CA 45.307 45.307 45.418 -0.111 RESID 42 (G): H 8.387 8.387 8.419 -0.032 RESID 43 (A): N 123.557 123.557 118.277 5.280 RESID 43 (A): HA 4.320 4.320 3.804 0.516 RESID 43 (A): C 177.613 177.613 177.042 0.571 RESID 43 (A): CA 52.536 52.536 53.913 -1.377 RESID 43 (A): CB 19.258 19.258 18.284 0.974 RESID 43 (A): H 7.963 7.963 7.947 0.016 RESID 44 (V): N 118.502 118.502 116.789 1.713 RESID 44 (V): HA 4.105 4.105 4.219 -0.114 RESID 44 (V): C 175.735 175.735 176.896 -1.161 RESID 44 (V): CA 62.019 62.019 63.817 -1.798 RESID 44 (V): CB 32.901 32.901 33.041 -0.140 RESID 44 (V): H 7.940 7.940 8.184 -0.244 RESID 45 (S): N 119.252 119.252 115.291 3.961 RESID 45 (S): HA 4.438 4.438 4.702 -0.264 RESID 45 (S): C 172.924 172.924 173.109 -0.185 RESID 45 (S): CA 57.844 57.844 58.816 -0.972 RESID 45 (S): CB 64.261 64.261 64.452 -0.191 RESID 45 (S): H 8.082 8.082 7.658 0.424 N HA C CA CB H RESID 3 (K): 1.751 0.066 -1.816 -0.775 0.288 -0.223 RESID 4 (E): -1.223 -0.038 -1.968 -0.156 -0.494 0.131 RESID 5 (L): -0.792 0.219 0.490 -1.186 -0.103 0.021 RESID 6 (E): 0.780 0.010 -2.245 -0.369 -1.296 0.244 RESID 7 (L): -1.392 0.079 0.623 0.004 -0.132 0.000 RESID 8 (I): 0.179 0.105 -1.673 -0.095 1.154 0.453 RESID 9 (T): -1.104 0.289 -0.774 0.172 ----- -0.168 RESID 10 (L): -1.739 0.028 -1.144 0.013 0.579 0.377 RESID 11 (T): -1.869 0.165 -0.516 0.793 ----- -0.252 RESID 12 (V): -1.007 -0.018 -0.161 0.046 0.150 -0.225 RESID 13 (G): -1.536 ----- -1.403 0.441 ----- 0.365 RESID 14 (F): -2.804 0.044 0.092 0.675 -0.142 0.116 RESID 15 (G): -0.811 ----- -1.453 0.350 ----- 0.072 RESID 16 (I): -2.150 -0.131 1.109 0.693 -0.887 0.732 RESID 17 (L): 2.165 0.036 -0.703 0.132 0.157 -0.043 RESID 18 (I): -1.399 0.147 0.138 -0.872 -1.072 1.012 RESID 19 (F): -0.685 0.140 -0.614 -0.333 0.270 0.905 RESID 20 (S): -0.557 -0.104 0.353 1.352 ----- -0.059 RESID 21 (L): 1.222 -0.002 -0.015 -0.017 -0.253 0.254 RESID 22 (I): 0.700 0.082 0.319 0.634 0.511 0.200 RESID 23 (V): -0.943 -0.293 -0.294 1.030 0.146 1.006 RESID 24 (T): -2.466 0.309 0.015 0.946 ----- -0.102 RESID 25 (Y): -0.749 -0.117 0.684 0.111 0.284 -0.139 RESID 26 (C): -1.504 -0.029 -0.206 -0.209 -0.281 0.684 RESID 27 (I): -2.614 0.211 -0.195 -1.075 -0.036 0.634 RESID 28 (N): -0.908 0.097 -1.085 -0.056 1.769 -0.044 RESID 29 (A): -2.226 0.273 -1.088 -1.491 0.757 -0.116 RESID 30 (K): -2.175 0.372 -2.436 -3.511 -0.146 -0.272 RESID 31 (A): 0.173 0.086 -2.560 -1.917 1.270 -0.033 RESID 32 (D): -2.132 0.126 -2.438 -2.831 -0.038 0.182 RESID 33 (V): -3.205 0.346 -2.473 -3.214 1.059 -0.159 RESID 34 (L): 2.031 0.501 -0.833 -2.409 0.730 -0.115 RESID 35 (F): 2.377 -0.013 0.320 1.441 0.827 0.229 RESID 36 (I): -2.344 0.379 -1.202 -0.266 4.191 -0.546 RESID 37 (A): -1.476 0.299 ----- -0.856 -0.354 -0.425 RESID 38 (P): ----- 0.158 0.796 -0.689 0.031 ----- RESID 39 (R): -2.278 -0.188 0.845 0.100 0.009 -0.261 RESID 40 (E): -2.130 -0.098 ----- 1.911 1.055 -0.340 RESID 41 (P): ----- 0.232 0.160 0.117 0.835 ----- RESID 42 (G): -2.638 ----- -0.809 -0.111 ----- -0.032 RESID 43 (A): 5.280 0.516 0.571 -1.377 0.974 0.016 RESID 44 (V): 1.713 -0.114 -1.161 -1.798 -0.140 -0.244 RESID 45 (S): 3.961 -0.264 -0.185 -0.972 -0.191 0.424 DATA CS_STAT_INFO N RMS: 1.981 ppm Count: 42 Average Difference: 0.653 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 47 Average Difference: -0.099 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 42 Average Difference: 0.627 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 44 Average Difference: 0.413 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 37 Average Difference: -0.345 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 42 Average Difference: -0.089 +/- 0.390 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.381 -1.743 RESID 2 (S): HA 4.435 4.435 4.269 0.166 RESID 2 (S): C 174.655 174.655 176.293 -1.638 RESID 2 (S): CA 58.287 58.287 60.199 -1.912 RESID 2 (S): CB 64.193 64.193 62.984 1.209 RESID 2 (S): H 8.068 8.068 8.495 -0.427 RESID 3 (K): N 122.754 122.754 121.340 1.414 RESID 3 (K): HA 4.206 4.206 4.075 0.131 RESID 3 (K): C 177.164 177.164 178.564 -1.400 RESID 3 (K): CA 58.053 58.053 59.359 -1.306 RESID 3 (K): CB 32.028 32.028 32.208 -0.180 RESID 3 (K): H 8.368 8.368 8.406 -0.038 RESID 4 (E): N 118.462 118.462 118.660 -0.198 RESID 4 (E): HA 4.038 4.038 4.072 -0.034 RESID 4 (E): C 177.164 177.164 178.882 -1.718 RESID 4 (E): CA 59.285 59.285 59.474 -0.189 RESID 4 (E): CB 28.765 28.765 29.357 -0.592 RESID 4 (E): H 8.411 8.411 8.355 0.056 RESID 5 (L): N 119.346 119.346 120.017 -0.671 RESID 5 (L): HA 4.176 4.176 3.935 0.241 RESID 5 (L): C 179.105 179.105 178.738 0.367 RESID 5 (L): CA 57.075 57.075 58.201 -1.126 RESID 5 (L): CB 41.846 41.846 41.962 -0.116 RESID 5 (L): H 7.879 7.879 7.875 0.004 RESID 6 (E): N 120.818 120.818 120.057 0.761 RESID 6 (E): HA 3.976 3.976 3.993 -0.017 RESID 6 (E): C 177.071 177.071 179.228 -2.157 RESID 6 (E): CA 59.251 59.251 59.490 -0.239 RESID 6 (E): CB 28.428 28.428 29.776 -1.348 RESID 6 (E): H 8.349 8.349 7.927 0.422 RESID 7 (L): N 118.820 118.820 120.027 -1.207 RESID 7 (L): HA 4.094 4.094 3.956 0.138 RESID 7 (L): C 179.724 179.724 179.175 0.549 RESID 7 (L): CA 58.028 58.028 58.127 -0.099 RESID 7 (L): CB 41.906 41.906 41.934 -0.029 RESID 7 (L): H 8.219 8.219 8.113 0.106 RESID 8 (I): N 120.124 120.124 119.973 0.151 RESID 8 (I): HA 3.721 3.721 3.522 0.199 RESID 8 (I): C 176.524 176.524 177.953 -1.429 RESID 8 (I): CA 65.101 65.101 65.919 -0.818 RESID 8 (I): CB 38.054 38.054 37.552 0.502 RESID 8 (I): H 8.336 8.336 8.119 0.217 RESID 9 (T): N 116.052 116.052 116.837 -0.785 RESID 9 (T): HA 4.204 4.204 3.902 0.302 RESID 9 (T): C 176.094 176.094 176.885 -0.791 RESID 9 (T): CA 67.399 67.399 67.248 0.151 RESID 9 (T): H 7.900 7.900 7.771 0.129 RESID 10 (L): N 119.799 119.799 121.876 -2.077 RESID 10 (L): HA 3.975 3.975 4.108 -0.133 RESID 10 (L): C 177.752 177.752 178.877 -1.125 RESID 10 (L): CA 58.277 58.277 58.306 -0.029 RESID 10 (L): CB 42.380 42.380 41.565 0.815 RESID 10 (L): H 8.045 8.045 7.907 0.138 RESID 11 (T): N 114.472 114.472 116.762 -2.290 RESID 11 (T): HA 4.200 4.200 3.997 0.203 RESID 11 (T): C 176.296 176.296 177.048 -0.752 RESID 11 (T): CA 68.061 68.061 66.955 1.106 RESID 11 (T): H 7.904 7.904 8.316 -0.412 RESID 12 (V): N 120.338 120.338 120.832 -0.494 RESID 12 (V): HA 3.562 3.562 3.745 -0.183 RESID 12 (V): C 177.759 177.759 177.992 -0.233 RESID 12 (V): CA 66.924 66.924 66.486 0.438 RESID 12 (V): CB 31.566 31.566 31.193 0.373 RESID 12 (V): H 8.297 8.297 8.279 0.018 RESID 13 (G): N 106.329 106.329 108.527 -2.198 RESID 13 (G): C 174.383 174.383 175.955 -1.572 RESID 13 (G): CA 47.753 47.753 47.553 0.200 RESID 13 (G): H 8.519 8.519 8.091 0.428 RESID 14 (F): N 120.488 120.488 123.079 -2.591 RESID 14 (F): HA 4.200 4.200 4.229 -0.029 RESID 14 (F): C 177.591 177.591 177.450 0.141 RESID 14 (F): CA 61.622 61.622 60.696 0.926 RESID 14 (F): CB 38.916 38.916 39.029 -0.112 RESID 14 (F): H 8.641 8.641 8.509 0.132 RESID 15 (G): N 106.569 106.569 107.875 -1.306 RESID 15 (G): C 174.533 174.533 176.321 -1.788 RESID 15 (G): CA 47.632 47.632 47.351 0.281 RESID 15 (G): H 8.573 8.573 8.111 0.462 RESID 16 (I): N 120.720 120.720 122.973 -2.253 RESID 16 (I): HA 3.625 3.625 3.842 -0.217 RESID 16 (I): C 178.658 178.658 177.744 0.914 RESID 16 (I): CA 65.430 65.430 64.288 1.142 RESID 16 (I): CB 37.188 37.188 37.425 -0.237 RESID 16 (I): H 8.573 8.573 8.500 0.073 RESID 17 (L): N 123.135 123.135 121.209 1.926 RESID 17 (L): HA 3.953 3.953 3.887 0.066 RESID 17 (L): C 178.226 178.226 179.070 -0.844 RESID 17 (L): CA 58.917 58.917 58.455 0.462 RESID 17 (L): CB 41.546 41.546 41.780 -0.234 RESID 17 (L): H 8.191 8.191 8.066 0.125 RESID 18 (I): N 117.937 117.937 119.800 -1.863 RESID 18 (I): HA 3.563 3.563 3.386 0.177 RESID 18 (I): C 177.812 177.812 177.703 0.109 RESID 18 (I): CA 64.670 64.670 65.673 -1.003 RESID 18 (I): CB 36.512 36.512 37.667 -1.155 RESID 18 (I): H 8.455 8.455 7.752 0.703 RESID 19 (F): N 119.250 119.250 119.233 0.017 RESID 19 (F): HA 4.097 4.097 3.983 0.114 RESID 19 (F): C 177.133 177.133 178.068 -0.935 RESID 19 (F): CA 61.902 61.902 62.459 -0.557 RESID 19 (F): CB 39.280 39.280 38.714 0.566 RESID 19 (F): H 8.629 8.629 7.949 0.680 RESID 20 (S): N 114.851 114.851 114.583 0.268 RESID 20 (S): HA 4.049 4.049 4.172 -0.123 RESID 20 (S): C 177.062 177.062 176.444 0.618 RESID 20 (S): CA 63.443 63.443 61.779 1.664 RESID 20 (S): H 8.588 8.588 8.541 0.047 RESID 21 (L): N 124.926 124.926 123.288 1.638 RESID 21 (L): HA 4.022 4.022 4.090 -0.068 RESID 21 (L): C 178.183 178.183 178.324 -0.141 RESID 21 (L): CA 58.331 58.331 57.962 0.369 RESID 21 (L): CB 41.771 41.771 41.845 -0.074 RESID 21 (L): H 8.194 8.194 7.966 0.228 RESID 22 (I): N 119.416 119.416 118.753 0.663 RESID 22 (I): HA 3.612 3.612 3.562 0.050 RESID 22 (I): C 178.539 178.539 178.141 0.398 RESID 22 (I): CA 65.961 65.961 65.513 0.448 RESID 22 (I): CB 37.864 37.864 37.314 0.550 RESID 22 (I): H 8.173 8.173 8.156 0.017 RESID 23 (V): N 119.631 119.631 120.411 -0.780 RESID 23 (V): HA 3.351 3.351 3.722 -0.371 RESID 23 (V): C 177.480 177.480 178.356 -0.876 RESID 23 (V): CA 67.804 67.804 67.000 0.804 RESID 23 (V): CB 31.371 31.371 31.085 0.286 RESID 23 (V): H 8.517 8.517 7.934 0.583 RESID 24 (T): N 115.196 115.196 117.217 -2.021 RESID 24 (T): HA 4.212 4.212 4.019 0.193 RESID 24 (T): C 176.559 176.559 176.450 0.109 RESID 24 (T): CA 68.061 68.061 66.605 1.456 RESID 24 (T): H 8.009 8.009 8.130 -0.121 RESID 25 (Y): N 121.989 121.989 123.562 -1.573 RESID 25 (Y): HA 4.035 4.035 4.169 -0.134 RESID 25 (Y): C 177.742 177.742 177.162 0.580 RESID 25 (Y): CA 62.488 62.488 62.017 0.471 RESID 25 (Y): CB 38.766 38.766 38.366 0.400 RESID 25 (Y): H 8.447 8.447 8.669 -0.222 RESID 26 (C): N 117.031 117.031 117.898 -0.867 RESID 26 (C): HA 3.929 3.929 3.916 0.013 RESID 26 (C): C 176.855 176.855 177.277 -0.422 RESID 26 (C): CA 64.377 64.377 62.895 1.482 RESID 26 (C): CB 27.291 27.291 26.309 0.982 RESID 26 (C): H 8.456 8.456 7.934 0.522 RESID 27 (I): N 118.019 118.019 120.928 -2.909 RESID 27 (I): HA 3.725 3.725 3.553 0.172 RESID 27 (I): C 177.543 177.543 178.007 -0.464 RESID 27 (I): CA 64.655 64.655 65.429 -0.774 RESID 27 (I): CB 37.691 37.691 36.932 0.759 RESID 27 (I): H 8.460 8.460 7.923 0.537 RESID 28 (N): N 117.725 117.725 118.250 -0.525 RESID 28 (N): HA 4.466 4.466 4.318 0.148 RESID 28 (N): C 176.330 176.330 177.485 -1.155 RESID 28 (N): CA 56.054 56.054 56.207 -0.153 RESID 28 (N): CB 39.569 39.569 38.549 1.020 RESID 28 (N): H 7.933 7.933 8.020 -0.087 RESID 29 (A): N 120.930 120.930 123.671 -2.741 RESID 29 (A): HA 4.125 4.125 3.845 0.280 RESID 29 (A): C 178.485 178.485 179.250 -0.765 RESID 29 (A): CA 53.646 53.646 55.074 -1.428 RESID 29 (A): CB 18.803 18.803 18.100 0.703 RESID 29 (A): H 8.116 8.116 7.975 0.141 RESID 30 (K): N 116.477 116.477 118.712 -2.235 RESID 30 (K): HA 4.293 4.293 3.895 0.398 RESID 30 (K): C 176.352 176.352 178.823 -2.471 RESID 30 (K): CA 55.901 55.901 59.560 -3.659 RESID 30 (K): CB 32.146 32.146 32.319 -0.173 RESID 30 (K): H 7.710 7.710 8.010 -0.300 RESID 31 (A): N 122.148 122.148 121.936 0.212 RESID 31 (A): HA 4.233 4.233 4.144 0.089 RESID 31 (A): C 177.308 177.308 179.801 -2.493 RESID 31 (A): CA 53.342 53.342 55.262 -1.920 RESID 31 (A): CB 19.468 19.468 18.175 1.293 RESID 31 (A): H 7.881 7.881 7.854 0.027 RESID 32 (D): N 117.233 117.233 119.291 -2.058 RESID 32 (D): HA 4.528 4.528 4.414 0.114 RESID 32 (D): C 176.069 176.069 178.666 -2.597 RESID 32 (D): CA 54.773 54.773 57.536 -2.763 RESID 32 (D): CB 40.220 40.220 40.256 -0.036 RESID 32 (D): H 8.251 8.251 8.274 -0.023 RESID 33 (V): N 116.751 116.751 120.284 -3.533 RESID 33 (V): HA 4.102 4.102 3.747 0.355 RESID 33 (V): C 175.474 175.474 177.947 -2.473 RESID 33 (V): CA 62.618 62.618 66.085 -3.467 RESID 33 (V): CB 32.807 32.807 32.045 0.762 RESID 33 (V): H 7.647 7.647 7.816 -0.169 RESID 34 (L): N 121.923 121.923 120.411 1.512 RESID 34 (L): HA 4.264 4.264 3.890 0.373 RESID 34 (L): C 176.502 176.502 177.390 -0.888 RESID 34 (L): CA 55.303 55.303 57.922 -2.619 RESID 34 (L): CB 42.665 42.665 42.434 0.231 RESID 34 (L): H 7.876 7.876 8.039 -0.163 RESID 35 (F): N 118.600 118.600 116.216 2.384 RESID 35 (F): HA 4.595 4.595 4.608 -0.013 RESID 35 (F): C 175.009 175.009 174.581 0.428 RESID 35 (F): CA 57.958 57.958 56.510 1.448 RESID 35 (F): CB 39.289 39.289 39.373 -0.084 RESID 35 (F): H 7.788 7.788 7.639 0.149 RESID 36 (I): N 119.235 119.235 121.809 -2.574 RESID 36 (I): HA 4.106 4.106 3.718 0.388 RESID 36 (I): C 174.800 174.800 175.955 -1.155 RESID 36 (I): CA 60.816 60.816 61.096 -0.280 RESID 36 (I): CB 38.959 38.959 34.734 4.225 RESID 36 (I): H 7.489 7.489 7.862 -0.373 RESID 37 (A): N 126.894 126.894 128.685 -1.791 RESID 37 (A): HA 4.523 4.523 4.261 0.262 RESID 37 (A): CA 50.662 50.662 51.752 -1.090 RESID 37 (A): CB 18.385 18.385 18.902 -0.517 RESID 37 (A): H 7.923 7.923 8.495 -0.572 RESID 38 (P): HA 4.406 4.406 4.395 0.011 RESID 38 (P): C 176.806 176.806 176.045 0.761 RESID 38 (P): CA 62.982 62.982 62.881 0.101 RESID 38 (P): CB 31.849 31.849 32.409 -0.560 RESID 39 (R): N 119.994 119.994 120.522 -0.528 RESID 39 (R): HA 4.300 4.300 4.396 -0.096 RESID 39 (R): C 175.960 175.960 176.139 -0.179 RESID 39 (R): CA 55.808 55.808 55.904 -0.096 RESID 39 (R): CB 31.008 31.008 30.798 0.210 RESID 39 (R): H 8.088 8.088 8.455 -0.367 RESID 40 (E): N 122.023 122.023 122.383 -0.360 RESID 40 (E): HA 4.592 4.592 4.604 -0.012 RESID 40 (E): CA 54.111 54.111 53.448 0.663 RESID 40 (E): CB 29.669 29.669 29.446 0.223 RESID 40 (E): H 8.179 8.179 8.250 -0.071 RESID 41 (P): HA 4.395 4.395 4.318 0.077 RESID 41 (P): C 177.650 177.650 176.611 1.039 RESID 41 (P): CA 63.721 63.721 62.937 0.784 RESID 41 (P): CB 31.794 31.794 31.479 0.316 RESID 42 (G): N 108.968 108.968 107.775 1.193 RESID 42 (G): C 173.943 173.943 175.047 -1.104 RESID 42 (G): CA 45.307 45.307 44.758 0.549 RESID 42 (G): H 8.387 8.387 7.980 0.407 RESID 43 (A): N 123.557 123.557 122.910 0.647 RESID 43 (A): HA 4.320 4.320 4.231 0.089 RESID 43 (A): C 177.613 177.613 178.512 -0.899 RESID 43 (A): CA 52.536 52.536 53.232 -0.696 RESID 43 (A): CB 19.258 19.258 18.872 0.386 RESID 43 (A): H 7.963 7.963 7.851 0.112 RESID 44 (V): N 118.502 118.502 118.664 -0.162 RESID 44 (V): HA 4.105 4.105 3.778 0.327 RESID 44 (V): C 175.735 175.735 177.717 -1.982 RESID 44 (V): CA 62.019 62.019 64.274 -2.255 RESID 44 (V): CB 32.901 32.901 30.387 2.514 RESID 44 (V): H 7.940 7.940 8.191 -0.251 RESID 45 (S): N 119.252 119.252 115.084 4.168 RESID 45 (S): HA 4.438 4.438 4.297 0.141 RESID 45 (S): C 172.924 172.924 174.893 -1.969 RESID 45 (S): CA 57.844 57.844 59.393 -1.549 RESID 45 (S): CB 64.261 64.261 64.055 0.207 RESID 45 (S): H 8.082 8.082 7.750 0.332 N HA C CA CB H RESID 3 (K): 1.414 0.131 -1.400 -1.306 -0.180 -0.038 RESID 4 (E): -0.198 -0.034 -1.718 -0.189 -0.592 0.056 RESID 5 (L): -0.671 0.241 0.367 -1.126 -0.116 0.004 RESID 6 (E): 0.761 -0.017 -2.157 -0.239 -1.348 0.422 RESID 7 (L): -1.207 0.138 0.549 -0.099 -0.029 0.106 RESID 8 (I): 0.151 0.199 -1.429 -0.818 0.502 0.217 RESID 9 (T): -0.785 0.302 -0.791 0.151 ----- 0.129 RESID 10 (L): -2.077 -0.133 -1.125 -0.029 0.815 0.138 RESID 11 (T): -2.290 0.203 -0.752 1.106 ----- -0.412 RESID 12 (V): -0.494 -0.183 -0.233 0.438 0.373 0.018 RESID 13 (G): -2.198 ----- -1.572 0.200 ----- 0.428 RESID 14 (F): -2.591 -0.029 0.141 0.926 -0.112 0.132 RESID 15 (G): -1.306 ----- -1.788 0.281 ----- 0.462 RESID 16 (I): -2.253 -0.217 0.914 1.142 -0.237 0.073 RESID 17 (L): 1.926 0.066 -0.844 0.462 -0.234 0.125 RESID 18 (I): -1.863 0.177 0.109 -1.003 -1.155 0.703 RESID 19 (F): 0.017 0.114 -0.935 -0.557 0.566 0.680 RESID 20 (S): 0.268 -0.123 0.618 1.664 ----- 0.047 RESID 21 (L): 1.638 -0.068 -0.141 0.369 -0.074 0.228 RESID 22 (I): 0.663 0.050 0.398 0.448 0.550 0.017 RESID 23 (V): -0.780 -0.371 -0.876 0.804 0.286 0.583 RESID 24 (T): -2.021 0.193 0.109 1.456 ----- -0.121 RESID 25 (Y): -1.573 -0.134 0.580 0.471 0.400 -0.222 RESID 26 (C): -0.867 0.013 -0.422 1.482 0.982 0.522 RESID 27 (I): -2.909 0.172 -0.464 -0.774 0.759 0.537 RESID 28 (N): -0.525 0.148 -1.155 -0.153 1.020 -0.087 RESID 29 (A): -2.741 0.280 -0.765 -1.428 0.703 0.141 RESID 30 (K): -2.235 0.398 -2.471 -3.659 -0.173 -0.300 RESID 31 (A): 0.212 0.089 -2.493 -1.920 1.293 0.027 RESID 32 (D): -2.058 0.114 -2.597 -2.763 -0.036 -0.023 RESID 33 (V): -3.533 0.355 -2.473 -3.467 0.762 -0.169 RESID 34 (L): 1.512 0.373 -0.888 -2.619 0.231 -0.163 RESID 35 (F): 2.384 -0.013 0.428 1.448 -0.084 0.149 RESID 36 (I): -2.574 0.388 -1.155 -0.280 4.225 -0.373 RESID 37 (A): -1.791 0.262 ----- -1.090 -0.517 -0.572 RESID 38 (P): ----- 0.011 0.761 0.101 -0.560 ----- RESID 39 (R): -0.528 -0.096 -0.179 -0.096 0.210 -0.367 RESID 40 (E): -0.360 -0.012 ----- 0.663 0.223 -0.071 RESID 41 (P): ----- 0.077 1.039 0.784 0.316 ----- RESID 42 (G): 1.193 ----- -1.104 0.549 ----- 0.407 RESID 43 (A): 0.647 0.089 -0.899 -0.696 0.386 0.112 RESID 44 (V): -0.162 0.327 -1.982 -2.255 2.514 -0.251 RESID 45 (S): 4.168 0.141 -1.969 -1.549 0.207 0.332 DATA CS_STAT_INFO N RMS: 1.760 ppm Count: 42 Average Difference: 0.652 +/- 1.655 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 47 Average Difference: -0.085 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 42 Average Difference: 0.771 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 44 Average Difference: 0.343 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 37 Average Difference: -0.354 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 42 Average Difference: -0.076 +/- 0.310 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.077 -1.439 RESID 2 (S): HA 4.435 4.435 4.187 0.248 RESID 2 (S): C 174.655 174.655 176.262 -1.607 RESID 2 (S): CA 58.287 58.287 60.830 -2.543 RESID 2 (S): CB 64.193 64.193 62.692 1.501 RESID 2 (S): H 8.068 8.068 8.619 -0.551 RESID 3 (K): N 122.754 122.754 121.609 1.145 RESID 3 (K): HA 4.206 4.206 4.044 0.162 RESID 3 (K): C 177.164 177.164 179.122 -1.958 RESID 3 (K): CA 58.053 58.053 59.669 -1.616 RESID 3 (K): CB 32.028 32.028 31.974 0.055 RESID 3 (K): H 8.368 8.368 8.532 -0.164 RESID 4 (E): N 118.462 118.462 119.489 -1.027 RESID 4 (E): HA 4.038 4.038 4.124 -0.086 RESID 4 (E): C 177.164 177.164 178.675 -1.511 RESID 4 (E): CA 59.285 59.285 59.242 0.043 RESID 4 (E): CB 28.765 28.765 29.092 -0.327 RESID 4 (E): H 8.411 8.411 8.058 0.353 RESID 5 (L): N 119.346 119.346 119.902 -0.556 RESID 5 (L): HA 4.176 4.176 3.943 0.233 RESID 5 (L): C 179.105 179.105 178.792 0.313 RESID 5 (L): CA 57.075 57.075 58.198 -1.123 RESID 5 (L): CB 41.846 41.846 41.815 0.031 RESID 5 (L): H 7.879 7.879 7.711 0.168 RESID 6 (E): N 120.818 120.818 120.411 0.407 RESID 6 (E): HA 3.976 3.976 3.974 0.002 RESID 6 (E): C 177.071 177.071 179.106 -2.035 RESID 6 (E): CA 59.251 59.251 59.801 -0.550 RESID 6 (E): CB 28.428 28.428 29.620 -1.192 RESID 6 (E): H 8.349 8.349 8.109 0.240 RESID 7 (L): N 118.820 118.820 120.267 -1.447 RESID 7 (L): HA 4.094 4.094 3.979 0.115 RESID 7 (L): C 179.724 179.724 179.293 0.431 RESID 7 (L): CA 58.028 58.028 58.119 -0.091 RESID 7 (L): CB 41.906 41.906 42.014 -0.108 RESID 7 (L): H 8.219 8.219 7.640 0.579 RESID 8 (I): N 120.124 120.124 118.857 1.267 RESID 8 (I): HA 3.721 3.721 3.713 0.008 RESID 8 (I): C 176.524 176.524 178.467 -1.943 RESID 8 (I): CA 65.101 65.101 63.683 1.418 RESID 8 (I): CB 38.054 38.054 36.051 2.002 RESID 8 (I): H 8.336 8.336 7.743 0.593 RESID 9 (T): N 116.052 116.052 117.290 -1.238 RESID 9 (T): HA 4.204 4.204 3.980 0.224 RESID 9 (T): C 176.094 176.094 177.016 -0.922 RESID 9 (T): CA 67.399 67.399 67.219 0.181 RESID 9 (T): H 7.900 7.900 8.233 -0.333 RESID 10 (L): N 119.799 119.799 121.844 -2.045 RESID 10 (L): HA 3.975 3.975 4.102 -0.127 RESID 10 (L): C 177.752 177.752 178.771 -1.019 RESID 10 (L): CA 58.277 58.277 58.178 0.099 RESID 10 (L): CB 42.380 42.380 41.752 0.628 RESID 10 (L): H 8.045 8.045 7.975 0.070 RESID 11 (T): N 114.472 114.472 116.623 -2.151 RESID 11 (T): HA 4.200 4.200 3.986 0.214 RESID 11 (T): C 176.296 176.296 176.995 -0.699 RESID 11 (T): CA 68.061 68.061 67.698 0.363 RESID 11 (T): H 7.904 7.904 8.027 -0.123 RESID 12 (V): N 120.338 120.338 120.954 -0.616 RESID 12 (V): HA 3.562 3.562 3.658 -0.096 RESID 12 (V): C 177.759 177.759 178.212 -0.453 RESID 12 (V): CA 66.924 66.924 66.747 0.177 RESID 12 (V): CB 31.566 31.566 31.034 0.532 RESID 12 (V): H 8.297 8.297 8.080 0.217 RESID 13 (G): N 106.329 106.329 108.414 -2.085 RESID 13 (G): C 174.383 174.383 175.960 -1.577 RESID 13 (G): CA 47.753 47.753 47.381 0.372 RESID 13 (G): H 8.519 8.519 8.298 0.221 RESID 14 (F): N 120.488 120.488 123.108 -2.620 RESID 14 (F): HA 4.200 4.200 4.251 -0.051 RESID 14 (F): C 177.591 177.591 177.402 0.189 RESID 14 (F): CA 61.622 61.622 60.475 1.147 RESID 14 (F): CB 38.916 38.916 39.127 -0.211 RESID 14 (F): H 8.641 8.641 8.649 -0.008 RESID 15 (G): N 106.569 106.569 108.079 -1.510 RESID 15 (G): C 174.533 174.533 175.881 -1.348 RESID 15 (G): CA 47.632 47.632 47.309 0.323 RESID 15 (G): H 8.573 8.573 8.114 0.459 RESID 16 (I): N 120.720 120.720 122.812 -2.092 RESID 16 (I): HA 3.625 3.625 3.666 -0.041 RESID 16 (I): C 178.658 178.658 177.456 1.202 RESID 16 (I): CA 65.430 65.430 64.752 0.678 RESID 16 (I): CB 37.188 37.188 37.995 -0.807 RESID 16 (I): H 8.573 8.573 7.852 0.721 RESID 17 (L): N 123.135 123.135 121.449 1.686 RESID 17 (L): HA 3.953 3.953 3.946 0.007 RESID 17 (L): C 178.226 178.226 178.522 -0.296 RESID 17 (L): CA 58.917 58.917 58.537 0.380 RESID 17 (L): CB 41.546 41.546 41.794 -0.248 RESID 17 (L): H 8.191 8.191 7.720 0.471 RESID 18 (I): N 117.937 117.937 119.398 -1.461 RESID 18 (I): HA 3.563 3.563 3.439 0.124 RESID 18 (I): C 177.812 177.812 177.795 0.017 RESID 18 (I): CA 64.670 64.670 65.590 -0.920 RESID 18 (I): CB 36.512 36.512 37.668 -1.156 RESID 18 (I): H 8.455 8.455 7.318 1.137 RESID 19 (F): N 119.250 119.250 119.403 -0.153 RESID 19 (F): HA 4.097 4.097 4.021 0.076 RESID 19 (F): C 177.133 177.133 177.880 -0.747 RESID 19 (F): CA 61.902 61.902 61.944 -0.042 RESID 19 (F): CB 39.280 39.280 38.509 0.771 RESID 19 (F): H 8.629 8.629 7.966 0.663 RESID 20 (S): N 114.851 114.851 115.546 -0.695 RESID 20 (S): HA 4.049 4.049 4.167 -0.118 RESID 20 (S): C 177.062 177.062 176.646 0.416 RESID 20 (S): CA 63.443 63.443 61.877 1.565 RESID 20 (S): H 8.588 8.588 8.766 -0.178 RESID 21 (L): N 124.926 124.926 124.067 0.859 RESID 21 (L): HA 4.022 4.022 4.022 -0.000 RESID 21 (L): C 178.183 178.183 178.336 -0.153 RESID 21 (L): CA 58.331 58.331 57.922 0.409 RESID 21 (L): CB 41.771 41.771 41.826 -0.055 RESID 21 (L): H 8.194 8.194 7.733 0.461 RESID 22 (I): N 119.416 119.416 118.937 0.479 RESID 22 (I): HA 3.612 3.612 3.574 0.038 RESID 22 (I): C 178.539 178.539 178.097 0.442 RESID 22 (I): CA 65.961 65.961 65.711 0.250 RESID 22 (I): CB 37.864 37.864 37.505 0.359 RESID 22 (I): H 8.173 8.173 7.811 0.362 RESID 23 (V): N 119.631 119.631 120.351 -0.720 RESID 23 (V): HA 3.351 3.351 3.658 -0.307 RESID 23 (V): C 177.480 177.480 177.913 -0.433 RESID 23 (V): CA 67.804 67.804 66.623 1.181 RESID 23 (V): CB 31.371 31.371 31.216 0.155 RESID 23 (V): H 8.517 8.517 7.758 0.759 RESID 24 (T): N 115.196 115.196 117.541 -2.345 RESID 24 (T): HA 4.212 4.212 3.907 0.305 RESID 24 (T): C 176.559 176.559 176.431 0.128 RESID 24 (T): CA 68.061 68.061 67.076 0.985 RESID 24 (T): H 8.009 8.009 8.314 -0.305 RESID 25 (Y): N 121.989 121.989 123.683 -1.694 RESID 25 (Y): HA 4.035 4.035 4.215 -0.180 RESID 25 (Y): C 177.742 177.742 177.175 0.567 RESID 25 (Y): CA 62.488 62.488 61.399 1.089 RESID 25 (Y): CB 38.766 38.766 38.530 0.236 RESID 25 (Y): H 8.447 8.447 8.360 0.087 RESID 26 (C): N 117.031 117.031 118.157 -1.126 RESID 26 (C): HA 3.929 3.929 3.922 0.007 RESID 26 (C): C 176.855 176.855 177.325 -0.470 RESID 26 (C): CA 64.377 64.377 64.353 0.024 RESID 26 (C): CB 27.291 27.291 26.606 0.685 RESID 26 (C): H 8.456 8.456 8.015 0.441 RESID 27 (I): N 118.019 118.019 120.757 -2.738 RESID 27 (I): HA 3.725 3.725 3.471 0.254 RESID 27 (I): C 177.543 177.543 177.387 0.156 RESID 27 (I): CA 64.655 64.655 65.712 -1.057 RESID 27 (I): CB 37.691 37.691 37.819 -0.128 RESID 27 (I): H 8.460 8.460 7.833 0.627 RESID 28 (N): N 117.725 117.725 118.020 -0.295 RESID 28 (N): HA 4.466 4.466 4.233 0.233 RESID 28 (N): C 176.330 176.330 177.291 -0.961 RESID 28 (N): CA 56.054 56.054 56.959 -0.905 RESID 28 (N): CB 39.569 39.569 38.066 1.503 RESID 28 (N): H 7.933 7.933 8.093 -0.160 RESID 29 (A): N 120.930 120.930 122.999 -2.069 RESID 29 (A): HA 4.125 4.125 3.830 0.295 RESID 29 (A): C 178.485 178.485 178.994 -0.509 RESID 29 (A): CA 53.646 53.646 54.923 -1.277 RESID 29 (A): CB 18.803 18.803 18.379 0.424 RESID 29 (A): H 8.116 8.116 7.738 0.378 RESID 30 (K): N 116.477 116.477 118.479 -2.002 RESID 30 (K): HA 4.293 4.293 3.950 0.343 RESID 30 (K): C 176.352 176.352 178.262 -1.910 RESID 30 (K): CA 55.901 55.901 58.667 -2.766 RESID 30 (K): CB 32.146 32.146 32.349 -0.203 RESID 30 (K): H 7.710 7.710 7.806 -0.096 RESID 31 (A): N 122.148 122.148 122.486 -0.338 RESID 31 (A): HA 4.233 4.233 4.291 -0.058 RESID 31 (A): C 177.308 177.308 179.524 -2.216 RESID 31 (A): CA 53.342 53.342 54.465 -1.123 RESID 31 (A): CB 19.468 19.468 19.095 0.373 RESID 31 (A): H 7.881 7.881 7.878 0.003 RESID 32 (D): N 117.233 117.233 120.443 -3.210 RESID 32 (D): HA 4.528 4.528 4.630 -0.102 RESID 32 (D): C 176.069 176.069 178.686 -2.617 RESID 32 (D): CA 54.773 54.773 57.108 -2.335 RESID 32 (D): CB 40.220 40.220 40.412 -0.192 RESID 32 (D): H 8.251 8.251 8.274 -0.023 RESID 33 (V): N 116.751 116.751 118.652 -1.901 RESID 33 (V): HA 4.102 4.102 3.828 0.274 RESID 33 (V): C 175.474 175.474 176.602 -1.128 RESID 33 (V): CA 62.618 62.618 64.080 -1.462 RESID 33 (V): CB 32.807 32.807 31.567 1.240 RESID 33 (V): H 7.647 7.647 7.575 0.072 RESID 34 (L): N 121.923 121.923 119.284 2.639 RESID 34 (L): HA 4.264 4.264 3.950 0.314 RESID 34 (L): C 176.502 176.502 176.078 0.424 RESID 34 (L): CA 55.303 55.303 55.721 -0.418 RESID 34 (L): CB 42.665 42.665 40.792 1.873 RESID 34 (L): H 7.876 7.876 7.578 0.298 RESID 35 (F): N 118.600 118.600 117.906 0.694 RESID 35 (F): HA 4.595 4.595 4.705 -0.110 RESID 35 (F): C 175.009 175.009 176.137 -1.128 RESID 35 (F): CA 57.958 57.958 57.104 0.854 RESID 35 (F): CB 39.289 39.289 40.035 -0.746 RESID 35 (F): H 7.788 7.788 7.406 0.382 RESID 36 (I): N 119.235 119.235 120.188 -0.953 RESID 36 (I): HA 4.106 4.106 4.209 -0.103 RESID 36 (I): C 174.800 174.800 175.439 -0.639 RESID 36 (I): CA 60.816 60.816 60.192 0.624 RESID 36 (I): CB 38.959 38.959 36.434 2.525 RESID 36 (I): H 7.489 7.489 8.411 -0.922 RESID 37 (A): N 126.894 126.894 124.618 2.276 RESID 37 (A): HA 4.523 4.523 4.178 0.345 RESID 37 (A): CA 50.662 50.662 51.725 -1.063 RESID 37 (A): CB 18.385 18.385 18.174 0.211 RESID 37 (A): H 7.923 7.923 7.703 0.220 RESID 38 (P): HA 4.406 4.406 4.423 -0.017 RESID 38 (P): C 176.806 176.806 176.276 0.530 RESID 38 (P): CA 62.982 62.982 62.673 0.309 RESID 38 (P): CB 31.849 31.849 32.475 -0.626 RESID 39 (R): N 119.994 119.994 119.803 0.191 RESID 39 (R): HA 4.300 4.300 4.289 0.011 RESID 39 (R): C 175.960 175.960 176.196 -0.236 RESID 39 (R): CA 55.808 55.808 55.800 0.008 RESID 39 (R): CB 31.008 31.008 30.753 0.255 RESID 39 (R): H 8.088 8.088 8.322 -0.234 RESID 40 (E): N 122.023 122.023 121.123 0.900 RESID 40 (E): HA 4.592 4.592 4.211 0.381 RESID 40 (E): CA 54.111 54.111 56.439 -2.328 RESID 40 (E): CB 29.669 29.669 29.448 0.221 RESID 40 (E): H 8.179 8.179 8.522 -0.343 RESID 41 (P): HA 4.395 4.395 4.196 0.199 RESID 41 (P): C 177.650 177.650 177.706 -0.056 RESID 41 (P): CA 63.721 63.721 64.359 -0.638 RESID 41 (P): CB 31.794 31.794 32.001 -0.207 RESID 42 (G): N 108.968 108.968 104.517 4.451 RESID 42 (G): C 173.943 173.943 174.452 -0.509 RESID 42 (G): CA 45.307 45.307 45.347 -0.040 RESID 42 (G): H 8.387 8.387 8.065 0.322 RESID 43 (A): N 123.557 123.557 118.090 5.467 RESID 43 (A): HA 4.320 4.320 3.912 0.408 RESID 43 (A): C 177.613 177.613 176.165 1.448 RESID 43 (A): CA 52.536 52.536 53.368 -0.833 RESID 43 (A): CB 19.258 19.258 18.183 1.075 RESID 43 (A): H 7.963 7.963 7.882 0.081 RESID 44 (V): N 118.502 118.502 118.356 0.146 RESID 44 (V): HA 4.105 4.105 4.101 0.004 RESID 44 (V): C 175.735 175.735 175.957 -0.222 RESID 44 (V): CA 62.019 62.019 61.915 0.104 RESID 44 (V): CB 32.901 32.901 32.100 0.801 RESID 44 (V): H 7.940 7.940 8.063 -0.123 RESID 45 (S): N 119.252 119.252 121.925 -2.673 RESID 45 (S): HA 4.438 4.438 4.241 0.197 RESID 45 (S): C 172.924 172.924 174.259 -1.335 RESID 45 (S): CA 57.844 57.844 60.144 -2.300 RESID 45 (S): CB 64.261 64.261 63.636 0.625 RESID 45 (S): H 8.082 8.082 8.776 -0.694 N HA C CA CB H RESID 3 (K): 1.145 0.162 -1.958 -1.616 0.055 -0.164 RESID 4 (E): -1.027 -0.086 -1.511 0.043 -0.327 0.353 RESID 5 (L): -0.556 0.233 0.313 -1.123 0.031 0.168 RESID 6 (E): 0.407 0.002 -2.035 -0.550 -1.192 0.240 RESID 7 (L): -1.447 0.115 0.431 -0.091 -0.108 0.579 RESID 8 (I): 1.267 0.008 -1.943 1.418 2.002 0.593 RESID 9 (T): -1.238 0.224 -0.922 0.181 ----- -0.333 RESID 10 (L): -2.045 -0.127 -1.019 0.099 0.628 0.070 RESID 11 (T): -2.151 0.214 -0.699 0.363 ----- -0.123 RESID 12 (V): -0.616 -0.096 -0.453 0.177 0.532 0.217 RESID 13 (G): -2.085 ----- -1.577 0.372 ----- 0.221 RESID 14 (F): -2.620 -0.051 0.189 1.147 -0.211 -0.008 RESID 15 (G): -1.510 ----- -1.348 0.323 ----- 0.459 RESID 16 (I): -2.092 -0.041 1.202 0.678 -0.807 0.721 RESID 17 (L): 1.686 0.007 -0.296 0.380 -0.248 0.471 RESID 18 (I): -1.461 0.124 0.017 -0.920 -1.156 1.137 RESID 19 (F): -0.153 0.076 -0.747 -0.042 0.771 0.663 RESID 20 (S): -0.695 -0.118 0.416 1.565 ----- -0.178 RESID 21 (L): 0.859 -0.000 -0.153 0.409 -0.055 0.461 RESID 22 (I): 0.479 0.038 0.442 0.250 0.359 0.362 RESID 23 (V): -0.720 -0.307 -0.433 1.181 0.155 0.759 RESID 24 (T): -2.345 0.305 0.128 0.985 ----- -0.305 RESID 25 (Y): -1.694 -0.180 0.567 1.089 0.236 0.087 RESID 26 (C): -1.126 0.007 -0.470 0.024 0.685 0.441 RESID 27 (I): -2.738 0.254 0.156 -1.057 -0.128 0.627 RESID 28 (N): -0.295 0.233 -0.961 -0.905 1.503 -0.160 RESID 29 (A): -2.069 0.295 -0.509 -1.277 0.424 0.378 RESID 30 (K): -2.002 0.343 -1.910 -2.766 -0.203 -0.096 RESID 31 (A): -0.338 -0.058 -2.216 -1.123 0.373 0.003 RESID 32 (D): -3.210 -0.102 -2.617 -2.335 -0.192 -0.023 RESID 33 (V): -1.901 0.274 -1.128 -1.462 1.240 0.072 RESID 34 (L): 2.639 0.314 0.424 -0.418 1.873 0.298 RESID 35 (F): 0.694 -0.110 -1.128 0.854 -0.746 0.382 RESID 36 (I): -0.953 -0.103 -0.639 0.624 2.525 -0.922 RESID 37 (A): 2.276 0.345 ----- -1.063 0.211 0.220 RESID 38 (P): ----- -0.017 0.530 0.309 -0.626 ----- RESID 39 (R): 0.191 0.011 -0.236 0.008 0.255 -0.234 RESID 40 (E): 0.900 0.381 ----- -2.328 0.221 -0.343 RESID 41 (P): ----- 0.199 -0.056 -0.638 -0.207 ----- RESID 42 (G): 4.451 ----- -0.509 -0.040 ----- 0.322 RESID 43 (A): 5.467 0.408 1.448 -0.833 1.075 0.081 RESID 44 (V): 0.146 0.004 -0.222 0.104 0.801 -0.123 RESID 45 (S): -2.673 0.197 -1.335 -2.300 0.625 -0.694 DATA CS_STAT_INFO N RMS: 1.921 ppm Count: 42 Average Difference: 0.490 +/- 1.880 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 47 Average Difference: -0.086 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 42 Average Difference: 0.580 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 44 Average Difference: 0.292 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 37 Average Difference: -0.321 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 42 Average Difference: -0.146 +/- 0.413 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 114.445 0.193 RESID 2 (S): HA 4.435 4.435 4.099 0.336 RESID 2 (S): C 174.655 174.655 175.634 -0.979 RESID 2 (S): CA 58.287 58.287 59.036 -0.749 RESID 2 (S): CB 64.193 64.193 63.235 0.958 RESID 2 (S): H 8.068 8.068 8.671 -0.603 RESID 3 (K): N 122.754 122.754 121.375 1.379 RESID 3 (K): HA 4.206 4.206 4.155 0.051 RESID 3 (K): C 177.164 177.164 178.153 -0.989 RESID 3 (K): CA 58.053 58.053 59.276 -1.223 RESID 3 (K): CB 32.028 32.028 32.385 -0.357 RESID 3 (K): H 8.368 8.368 8.359 0.009 RESID 4 (E): N 118.462 118.462 119.186 -0.724 RESID 4 (E): HA 4.038 4.038 4.087 -0.049 RESID 4 (E): C 177.164 177.164 178.743 -1.579 RESID 4 (E): CA 59.285 59.285 59.200 0.085 RESID 4 (E): CB 28.765 28.765 28.841 -0.076 RESID 4 (E): H 8.411 8.411 8.765 -0.354 RESID 5 (L): N 119.346 119.346 120.428 -1.082 RESID 5 (L): HA 4.176 4.176 4.061 0.115 RESID 5 (L): C 179.105 179.105 179.216 -0.111 RESID 5 (L): CA 57.075 57.075 57.768 -0.693 RESID 5 (L): CB 41.846 41.846 41.701 0.145 RESID 5 (L): H 7.879 7.879 7.810 0.069 RESID 6 (E): N 120.818 120.818 120.272 0.546 RESID 6 (E): HA 3.976 3.976 3.978 -0.002 RESID 6 (E): C 177.071 177.071 179.444 -2.373 RESID 6 (E): CA 59.251 59.251 59.801 -0.550 RESID 6 (E): CB 28.428 28.428 29.600 -1.172 RESID 6 (E): H 8.349 8.349 8.236 0.113 RESID 7 (L): N 118.820 118.820 120.453 -1.633 RESID 7 (L): HA 4.094 4.094 3.981 0.113 RESID 7 (L): C 179.724 179.724 178.915 0.809 RESID 7 (L): CA 58.028 58.028 58.230 -0.202 RESID 7 (L): CB 41.906 41.906 41.844 0.062 RESID 7 (L): H 8.219 8.219 8.401 -0.182 RESID 8 (I): N 120.124 120.124 119.795 0.329 RESID 8 (I): HA 3.721 3.721 3.648 0.073 RESID 8 (I): C 176.524 176.524 178.184 -1.660 RESID 8 (I): CA 65.101 65.101 65.137 -0.036 RESID 8 (I): CB 38.054 38.054 37.019 1.035 RESID 8 (I): H 8.336 8.336 7.709 0.627 RESID 9 (T): N 116.052 116.052 117.085 -1.033 RESID 9 (T): HA 4.204 4.204 3.920 0.284 RESID 9 (T): C 176.094 176.094 176.867 -0.773 RESID 9 (T): CA 67.399 67.399 66.997 0.402 RESID 9 (T): H 7.900 7.900 8.227 -0.327 RESID 10 (L): N 119.799 119.799 122.100 -2.301 RESID 10 (L): HA 3.975 3.975 4.101 -0.126 RESID 10 (L): C 177.752 177.752 178.443 -0.691 RESID 10 (L): CA 58.277 58.277 58.546 -0.269 RESID 10 (L): CB 42.380 42.380 41.748 0.632 RESID 10 (L): H 8.045 8.045 7.750 0.295 RESID 11 (T): N 114.472 114.472 116.383 -1.911 RESID 11 (T): HA 4.200 4.200 3.964 0.236 RESID 11 (T): C 176.296 176.296 177.281 -0.985 RESID 11 (T): CA 68.061 68.061 66.880 1.181 RESID 11 (T): H 7.904 7.904 8.437 -0.533 RESID 12 (V): N 120.338 120.338 120.535 -0.197 RESID 12 (V): HA 3.562 3.562 3.709 -0.147 RESID 12 (V): C 177.759 177.759 178.017 -0.258 RESID 12 (V): CA 66.924 66.924 67.202 -0.278 RESID 12 (V): CB 31.566 31.566 31.197 0.369 RESID 12 (V): H 8.297 8.297 8.385 -0.088 RESID 13 (G): N 106.329 106.329 108.548 -2.219 RESID 13 (G): C 174.383 174.383 176.045 -1.662 RESID 13 (G): CA 47.753 47.753 47.553 0.200 RESID 13 (G): H 8.519 8.519 8.175 0.344 RESID 14 (F): N 120.488 120.488 123.169 -2.681 RESID 14 (F): HA 4.200 4.200 4.162 0.038 RESID 14 (F): C 177.591 177.591 177.476 0.115 RESID 14 (F): CA 61.622 61.622 61.043 0.579 RESID 14 (F): CB 38.916 38.916 38.977 -0.061 RESID 14 (F): H 8.641 8.641 8.921 -0.280 RESID 15 (G): N 106.569 106.569 107.130 -0.561 RESID 15 (G): C 174.533 174.533 176.265 -1.732 RESID 15 (G): CA 47.632 47.632 47.112 0.520 RESID 15 (G): H 8.573 8.573 7.997 0.576 RESID 16 (I): N 120.720 120.720 123.374 -2.654 RESID 16 (I): HA 3.625 3.625 3.788 -0.163 RESID 16 (I): C 178.658 178.658 177.863 0.795 RESID 16 (I): CA 65.430 65.430 64.470 0.960 RESID 16 (I): CB 37.188 37.188 37.471 -0.283 RESID 16 (I): H 8.573 8.573 8.347 0.226 RESID 17 (L): N 123.135 123.135 120.437 2.698 RESID 17 (L): HA 3.953 3.953 3.886 0.067 RESID 17 (L): C 178.226 178.226 179.273 -1.047 RESID 17 (L): CA 58.917 58.917 58.490 0.426 RESID 17 (L): CB 41.546 41.546 41.542 0.004 RESID 17 (L): H 8.191 8.191 8.334 -0.143 RESID 18 (I): N 117.937 117.937 119.377 -1.440 RESID 18 (I): HA 3.563 3.563 3.441 0.122 RESID 18 (I): C 177.812 177.812 177.778 0.034 RESID 18 (I): CA 64.670 64.670 65.527 -0.857 RESID 18 (I): CB 36.512 36.512 37.716 -1.204 RESID 18 (I): H 8.455 8.455 7.504 0.951 RESID 19 (F): N 119.250 119.250 119.886 -0.636 RESID 19 (F): HA 4.097 4.097 3.950 0.147 RESID 19 (F): C 177.133 177.133 177.656 -0.523 RESID 19 (F): CA 61.902 61.902 62.255 -0.353 RESID 19 (F): CB 39.280 39.280 39.052 0.228 RESID 19 (F): H 8.629 8.629 8.100 0.529 RESID 20 (S): N 114.851 114.851 114.904 -0.053 RESID 20 (S): HA 4.049 4.049 4.164 -0.115 RESID 20 (S): C 177.062 177.062 176.557 0.505 RESID 20 (S): CA 63.443 63.443 61.672 1.771 RESID 20 (S): H 8.588 8.588 8.641 -0.053 RESID 21 (L): N 124.926 124.926 122.612 2.314 RESID 21 (L): HA 4.022 4.022 4.153 -0.131 RESID 21 (L): C 178.183 178.183 178.363 -0.180 RESID 21 (L): CA 58.331 58.331 58.016 0.315 RESID 21 (L): CB 41.771 41.771 42.081 -0.310 RESID 21 (L): H 8.194 8.194 7.726 0.468 RESID 22 (I): N 119.416 119.416 119.074 0.342 RESID 22 (I): HA 3.612 3.612 3.600 0.012 RESID 22 (I): C 178.539 178.539 178.049 0.490 RESID 22 (I): CA 65.961 65.961 65.079 0.882 RESID 22 (I): CB 37.864 37.864 36.813 1.051 RESID 22 (I): H 8.173 8.173 8.149 0.024 RESID 23 (V): N 119.631 119.631 120.167 -0.536 RESID 23 (V): HA 3.351 3.351 3.516 -0.165 RESID 23 (V): C 177.480 177.480 178.129 -0.649 RESID 23 (V): CA 67.804 67.804 67.394 0.409 RESID 23 (V): CB 31.371 31.371 31.754 -0.383 RESID 23 (V): H 8.517 8.517 8.157 0.360 RESID 24 (T): N 115.196 115.196 117.043 -1.847 RESID 24 (T): HA 4.212 4.212 3.946 0.266 RESID 24 (T): C 176.559 176.559 176.581 -0.022 RESID 24 (T): CA 68.061 68.061 67.200 0.861 RESID 24 (T): H 8.009 8.009 7.815 0.194 RESID 25 (Y): N 121.989 121.989 123.259 -1.270 RESID 25 (Y): HA 4.035 4.035 4.166 -0.131 RESID 25 (Y): C 177.742 177.742 177.321 0.421 RESID 25 (Y): CA 62.488 62.488 62.363 0.125 RESID 25 (Y): CB 38.766 38.766 38.204 0.562 RESID 25 (Y): H 8.447 8.447 8.532 -0.085 RESID 26 (C): N 117.031 117.031 118.752 -1.721 RESID 26 (C): HA 3.929 3.929 3.872 0.057 RESID 26 (C): C 176.855 176.855 176.900 -0.045 RESID 26 (C): CA 64.377 64.377 64.138 0.239 RESID 26 (C): CB 27.291 27.291 26.964 0.327 RESID 26 (C): H 8.456 8.456 7.758 0.698 RESID 27 (I): N 118.019 118.019 120.717 -2.698 RESID 27 (I): HA 3.725 3.725 3.462 0.263 RESID 27 (I): C 177.543 177.543 177.793 -0.250 RESID 27 (I): CA 64.655 64.655 65.816 -1.161 RESID 27 (I): CB 37.691 37.691 37.609 0.082 RESID 27 (I): H 8.460 8.460 8.041 0.419 RESID 28 (N): N 117.725 117.725 118.263 -0.538 RESID 28 (N): HA 4.466 4.466 4.377 0.089 RESID 28 (N): C 176.330 176.330 177.479 -1.149 RESID 28 (N): CA 56.054 56.054 56.134 -0.080 RESID 28 (N): CB 39.569 39.569 37.696 1.873 RESID 28 (N): H 7.933 7.933 7.889 0.044 RESID 29 (A): N 120.930 120.930 123.359 -2.429 RESID 29 (A): HA 4.125 4.125 3.802 0.323 RESID 29 (A): C 178.485 178.485 179.241 -0.756 RESID 29 (A): CA 53.646 53.646 55.028 -1.382 RESID 29 (A): CB 18.803 18.803 18.099 0.703 RESID 29 (A): H 8.116 8.116 8.061 0.055 RESID 30 (K): N 116.477 116.477 118.346 -1.869 RESID 30 (K): HA 4.293 4.293 3.924 0.369 RESID 30 (K): C 176.352 176.352 178.829 -2.477 RESID 30 (K): CA 55.901 55.901 59.136 -3.235 RESID 30 (K): CB 32.146 32.146 32.193 -0.047 RESID 30 (K): H 7.710 7.710 7.946 -0.236 RESID 31 (A): N 122.148 122.148 122.342 -0.194 RESID 31 (A): HA 4.233 4.233 4.077 0.156 RESID 31 (A): C 177.308 177.308 179.691 -2.383 RESID 31 (A): CA 53.342 53.342 55.159 -1.817 RESID 31 (A): CB 19.468 19.468 18.277 1.191 RESID 31 (A): H 7.881 7.881 7.764 0.117 RESID 32 (D): N 117.233 117.233 119.117 -1.884 RESID 32 (D): HA 4.528 4.528 4.331 0.197 RESID 32 (D): C 176.069 176.069 178.507 -2.438 RESID 32 (D): CA 54.773 54.773 58.320 -3.547 RESID 32 (D): CB 40.220 40.220 40.483 -0.262 RESID 32 (D): H 8.251 8.251 8.176 0.075 RESID 33 (V): N 116.751 116.751 119.300 -2.549 RESID 33 (V): HA 4.102 4.102 3.729 0.373 RESID 33 (V): C 175.474 175.474 178.022 -2.548 RESID 33 (V): CA 62.618 62.618 66.067 -3.449 RESID 33 (V): CB 32.807 32.807 31.560 1.247 RESID 33 (V): H 7.647 7.647 7.654 -0.007 RESID 34 (L): N 121.923 121.923 119.781 2.142 RESID 34 (L): HA 4.264 4.264 3.805 0.459 RESID 34 (L): C 176.502 176.502 177.669 -1.167 RESID 34 (L): CA 55.303 55.303 57.795 -2.492 RESID 34 (L): CB 42.665 42.665 41.995 0.670 RESID 34 (L): H 7.876 7.876 7.615 0.261 RESID 35 (F): N 118.600 118.600 116.940 1.660 RESID 35 (F): HA 4.595 4.595 4.609 -0.014 RESID 35 (F): C 175.009 175.009 174.698 0.311 RESID 35 (F): CA 57.958 57.958 56.441 1.517 RESID 35 (F): CB 39.289 39.289 38.778 0.511 RESID 35 (F): H 7.788 7.788 7.565 0.223 RESID 36 (I): N 119.235 119.235 121.563 -2.328 RESID 36 (I): HA 4.106 4.106 3.726 0.380 RESID 36 (I): C 174.800 174.800 175.808 -1.008 RESID 36 (I): CA 60.816 60.816 61.272 -0.456 RESID 36 (I): CB 38.959 38.959 34.816 4.143 RESID 36 (I): H 7.489 7.489 8.066 -0.577 RESID 37 (A): N 126.894 126.894 127.339 -0.445 RESID 37 (A): HA 4.523 4.523 4.247 0.276 RESID 37 (A): CA 50.662 50.662 51.989 -1.327 RESID 37 (A): CB 18.385 18.385 18.777 -0.392 RESID 37 (A): H 7.923 7.923 8.340 -0.417 RESID 38 (P): HA 4.406 4.406 4.411 -0.005 RESID 38 (P): C 176.806 176.806 175.799 1.007 RESID 38 (P): CA 62.982 62.982 62.923 0.059 RESID 38 (P): CB 31.849 31.849 32.307 -0.458 RESID 39 (R): N 119.994 119.994 118.012 1.982 RESID 39 (R): HA 4.300 4.300 4.679 -0.379 RESID 39 (R): C 175.960 175.960 174.872 1.088 RESID 39 (R): CA 55.808 55.808 55.477 0.331 RESID 39 (R): CB 31.008 31.008 31.898 -0.890 RESID 39 (R): H 8.088 8.088 8.440 -0.352 RESID 40 (E): N 122.023 122.023 122.845 -0.822 RESID 40 (E): HA 4.592 4.592 4.820 -0.228 RESID 40 (E): CA 54.111 54.111 52.720 1.391 RESID 40 (E): CB 29.669 29.669 29.167 0.502 RESID 40 (E): H 8.179 8.179 8.524 -0.345 RESID 41 (P): HA 4.395 4.395 4.168 0.227 RESID 41 (P): C 177.650 177.650 177.160 0.490 RESID 41 (P): CA 63.721 63.721 63.923 -0.202 RESID 41 (P): CB 31.794 31.794 31.682 0.112 RESID 42 (G): N 108.968 108.968 112.754 -3.786 RESID 42 (G): C 173.943 173.943 174.465 -0.522 RESID 42 (G): CA 45.307 45.307 45.167 0.140 RESID 42 (G): H 8.387 8.387 8.481 -0.094 RESID 43 (A): N 123.557 123.557 121.896 1.661 RESID 43 (A): HA 4.320 4.320 4.135 0.185 RESID 43 (A): C 177.613 177.613 177.434 0.179 RESID 43 (A): CA 52.536 52.536 52.644 -0.108 RESID 43 (A): CB 19.258 19.258 19.662 -0.404 RESID 43 (A): H 7.963 7.963 7.654 0.309 RESID 44 (V): N 118.502 118.502 122.193 -3.691 RESID 44 (V): HA 4.105 4.105 3.989 0.116 RESID 44 (V): C 175.735 175.735 176.247 -0.512 RESID 44 (V): CA 62.019 62.019 63.625 -1.606 RESID 44 (V): CB 32.901 32.901 29.852 3.049 RESID 44 (V): H 7.940 7.940 8.475 -0.535 RESID 45 (S): N 119.252 119.252 122.221 -2.969 RESID 45 (S): HA 4.438 4.438 4.531 -0.093 RESID 45 (S): C 172.924 172.924 173.198 -0.274 RESID 45 (S): CA 57.844 57.844 58.667 -0.823 RESID 45 (S): CB 64.261 64.261 64.543 -0.282 RESID 45 (S): H 8.082 8.082 8.787 -0.705 N HA C CA CB H RESID 3 (K): 1.379 0.051 -0.989 -1.223 -0.357 0.009 RESID 4 (E): -0.724 -0.049 -1.579 0.085 -0.076 -0.354 RESID 5 (L): -1.082 0.115 -0.111 -0.693 0.145 0.069 RESID 6 (E): 0.546 -0.002 -2.373 -0.550 -1.172 0.113 RESID 7 (L): -1.633 0.113 0.809 -0.202 0.062 -0.182 RESID 8 (I): 0.329 0.073 -1.660 -0.036 1.035 0.627 RESID 9 (T): -1.033 0.284 -0.773 0.402 ----- -0.327 RESID 10 (L): -2.301 -0.126 -0.691 -0.269 0.632 0.295 RESID 11 (T): -1.911 0.236 -0.985 1.181 ----- -0.533 RESID 12 (V): -0.197 -0.147 -0.258 -0.278 0.369 -0.088 RESID 13 (G): -2.219 ----- -1.662 0.200 ----- 0.344 RESID 14 (F): -2.681 0.038 0.115 0.579 -0.061 -0.280 RESID 15 (G): -0.561 ----- -1.732 0.520 ----- 0.576 RESID 16 (I): -2.654 -0.163 0.795 0.960 -0.283 0.226 RESID 17 (L): 2.698 0.067 -1.047 0.426 0.004 -0.143 RESID 18 (I): -1.440 0.122 0.034 -0.857 -1.204 0.951 RESID 19 (F): -0.636 0.147 -0.523 -0.353 0.228 0.529 RESID 20 (S): -0.053 -0.115 0.505 1.771 ----- -0.053 RESID 21 (L): 2.314 -0.131 -0.180 0.315 -0.310 0.468 RESID 22 (I): 0.342 0.012 0.490 0.882 1.051 0.024 RESID 23 (V): -0.536 -0.165 -0.649 0.409 -0.383 0.360 RESID 24 (T): -1.847 0.266 -0.022 0.861 ----- 0.194 RESID 25 (Y): -1.270 -0.131 0.421 0.125 0.562 -0.085 RESID 26 (C): -1.721 0.057 -0.045 0.239 0.327 0.698 RESID 27 (I): -2.698 0.263 -0.250 -1.161 0.082 0.419 RESID 28 (N): -0.538 0.089 -1.149 -0.080 1.873 0.044 RESID 29 (A): -2.429 0.323 -0.756 -1.382 0.703 0.055 RESID 30 (K): -1.869 0.369 -2.477 -3.235 -0.047 -0.236 RESID 31 (A): -0.194 0.156 -2.383 -1.817 1.191 0.117 RESID 32 (D): -1.884 0.197 -2.438 -3.547 -0.262 0.075 RESID 33 (V): -2.549 0.373 -2.548 -3.449 1.247 -0.007 RESID 34 (L): 2.142 0.459 -1.167 -2.492 0.670 0.261 RESID 35 (F): 1.660 -0.014 0.311 1.517 0.511 0.223 RESID 36 (I): -2.328 0.380 -1.008 -0.456 4.143 -0.577 RESID 37 (A): -0.445 0.276 ----- -1.327 -0.392 -0.417 RESID 38 (P): ----- -0.005 1.007 0.059 -0.458 ----- RESID 39 (R): 1.982 -0.379 1.088 0.331 -0.890 -0.352 RESID 40 (E): -0.822 -0.228 ----- 1.391 0.502 -0.345 RESID 41 (P): ----- 0.227 0.490 -0.202 0.112 ----- RESID 42 (G): -3.786 ----- -0.522 0.140 ----- -0.094 RESID 43 (A): 1.661 0.185 0.179 -0.108 -0.404 0.309 RESID 44 (V): -3.691 0.116 -0.512 -1.606 3.049 -0.535 RESID 45 (S): -2.969 -0.093 -0.274 -0.823 -0.282 -0.705 DATA CS_STAT_INFO N RMS: 1.851 ppm Count: 42 Average Difference: 0.844 +/- 1.667 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 47 Average Difference: -0.083 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 42 Average Difference: 0.607 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 44 Average Difference: 0.330 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 37 Average Difference: -0.348 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 42 Average Difference: -0.025 +/- 0.385 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.303 -1.665 RESID 2 (S): HA 4.435 4.435 4.103 0.332 RESID 2 (S): C 174.655 174.655 176.380 -1.725 RESID 2 (S): CA 58.287 58.287 61.536 -3.249 RESID 2 (S): CB 64.193 64.193 62.756 1.437 RESID 2 (S): H 8.068 8.068 8.526 -0.458 RESID 3 (K): N 122.754 122.754 120.264 2.490 RESID 3 (K): HA 4.206 4.206 4.046 0.160 RESID 3 (K): C 177.164 177.164 178.231 -1.067 RESID 3 (K): CA 58.053 58.053 59.186 -1.133 RESID 3 (K): CB 32.028 32.028 31.831 0.197 RESID 3 (K): H 8.368 8.368 8.474 -0.106 RESID 4 (E): N 118.462 118.462 120.055 -1.593 RESID 4 (E): HA 4.038 4.038 4.091 -0.053 RESID 4 (E): C 177.164 177.164 178.922 -1.758 RESID 4 (E): CA 59.285 59.285 59.239 0.046 RESID 4 (E): CB 28.765 28.765 29.310 -0.545 RESID 4 (E): H 8.411 8.411 8.178 0.233 RESID 5 (L): N 119.346 119.346 119.838 -0.492 RESID 5 (L): HA 4.176 4.176 3.896 0.280 RESID 5 (L): C 179.105 179.105 178.998 0.107 RESID 5 (L): CA 57.075 57.075 58.171 -1.096 RESID 5 (L): CB 41.846 41.846 41.845 0.001 RESID 5 (L): H 7.879 7.879 8.299 -0.419 RESID 6 (E): N 120.818 120.818 120.120 0.698 RESID 6 (E): HA 3.976 3.976 3.997 -0.021 RESID 6 (E): C 177.071 177.071 179.262 -2.191 RESID 6 (E): CA 59.251 59.251 59.548 -0.297 RESID 6 (E): CB 28.428 28.428 29.847 -1.419 RESID 6 (E): H 8.349 8.349 8.203 0.146 RESID 7 (L): N 118.820 118.820 120.730 -1.910 RESID 7 (L): HA 4.094 4.094 3.932 0.162 RESID 7 (L): C 179.724 179.724 179.315 0.409 RESID 7 (L): CA 58.028 58.028 58.294 -0.266 RESID 7 (L): CB 41.906 41.906 41.836 0.070 RESID 7 (L): H 8.219 8.219 8.433 -0.214 RESID 8 (I): N 120.124 120.124 119.244 0.880 RESID 8 (I): HA 3.721 3.721 3.685 0.036 RESID 8 (I): C 176.524 176.524 178.193 -1.669 RESID 8 (I): CA 65.101 65.101 64.973 0.128 RESID 8 (I): CB 38.054 38.054 36.797 1.257 RESID 8 (I): H 8.336 8.336 8.208 0.128 RESID 9 (T): N 116.052 116.052 116.825 -0.773 RESID 9 (T): HA 4.204 4.204 4.000 0.204 RESID 9 (T): C 176.094 176.094 177.050 -0.956 RESID 9 (T): CA 67.399 67.399 66.406 0.994 RESID 9 (T): H 7.900 7.900 7.837 0.063 RESID 10 (L): N 119.799 119.799 121.783 -1.984 RESID 10 (L): HA 3.975 3.975 4.095 -0.120 RESID 10 (L): C 177.752 177.752 179.108 -1.356 RESID 10 (L): CA 58.277 58.277 58.553 -0.276 RESID 10 (L): CB 42.380 42.380 40.948 1.432 RESID 10 (L): H 8.045 8.045 8.223 -0.178 RESID 11 (T): N 114.472 114.472 116.398 -1.926 RESID 11 (T): HA 4.200 4.200 4.063 0.137 RESID 11 (T): C 176.296 176.296 177.135 -0.839 RESID 11 (T): CA 68.061 68.061 67.033 1.028 RESID 11 (T): H 7.904 7.904 7.828 0.076 RESID 12 (V): N 120.338 120.338 121.152 -0.814 RESID 12 (V): HA 3.562 3.562 3.631 -0.069 RESID 12 (V): C 177.759 177.759 177.889 -0.130 RESID 12 (V): CA 66.924 66.924 66.999 -0.075 RESID 12 (V): CB 31.566 31.566 31.512 0.054 RESID 12 (V): H 8.297 8.297 8.170 0.127 RESID 13 (G): N 106.329 106.329 108.079 -1.750 RESID 13 (G): C 174.383 174.383 175.754 -1.371 RESID 13 (G): CA 47.753 47.753 47.360 0.393 RESID 13 (G): H 8.519 8.519 8.577 -0.058 RESID 14 (F): N 120.488 120.488 123.296 -2.808 RESID 14 (F): HA 4.200 4.200 4.211 -0.011 RESID 14 (F): C 177.591 177.591 177.436 0.155 RESID 14 (F): CA 61.622 61.622 60.399 1.223 RESID 14 (F): CB 38.916 38.916 39.008 -0.092 RESID 14 (F): H 8.641 8.641 8.665 -0.024 RESID 15 (G): N 106.569 106.569 107.768 -1.199 RESID 15 (G): C 174.533 174.533 176.132 -1.599 RESID 15 (G): CA 47.632 47.632 47.186 0.446 RESID 15 (G): H 8.573 8.573 8.253 0.320 RESID 16 (I): N 120.720 120.720 123.070 -2.350 RESID 16 (I): HA 3.625 3.625 3.744 -0.119 RESID 16 (I): C 178.658 178.658 177.941 0.717 RESID 16 (I): CA 65.430 65.430 64.392 1.038 RESID 16 (I): CB 37.188 37.188 37.417 -0.229 RESID 16 (I): H 8.573 8.573 8.148 0.425 RESID 17 (L): N 123.135 123.135 120.341 2.794 RESID 17 (L): HA 3.953 3.953 3.880 0.073 RESID 17 (L): C 178.226 178.226 179.178 -0.952 RESID 17 (L): CA 58.917 58.917 58.507 0.410 RESID 17 (L): CB 41.546 41.546 41.637 -0.091 RESID 17 (L): H 8.191 8.191 8.085 0.106 RESID 18 (I): N 117.937 117.937 119.645 -1.708 RESID 18 (I): HA 3.563 3.563 3.406 0.157 RESID 18 (I): C 177.812 177.812 177.705 0.107 RESID 18 (I): CA 64.670 64.670 65.488 -0.818 RESID 18 (I): CB 36.512 36.512 37.639 -1.127 RESID 18 (I): H 8.455 8.455 7.417 1.038 RESID 19 (F): N 119.250 119.250 119.240 0.010 RESID 19 (F): HA 4.097 4.097 3.964 0.133 RESID 19 (F): C 177.133 177.133 177.771 -0.638 RESID 19 (F): CA 61.902 61.902 62.177 -0.275 RESID 19 (F): CB 39.280 39.280 39.122 0.158 RESID 19 (F): H 8.629 8.629 7.980 0.649 RESID 20 (S): N 114.851 114.851 115.738 -0.887 RESID 20 (S): HA 4.049 4.049 4.141 -0.092 RESID 20 (S): C 177.062 177.062 176.765 0.297 RESID 20 (S): CA 63.443 63.443 61.902 1.541 RESID 20 (S): H 8.588 8.588 8.568 0.020 RESID 21 (L): N 124.926 124.926 123.369 1.557 RESID 21 (L): HA 4.022 4.022 4.071 -0.049 RESID 21 (L): C 178.183 178.183 178.379 -0.196 RESID 21 (L): CA 58.331 58.331 57.895 0.436 RESID 21 (L): CB 41.771 41.771 41.943 -0.172 RESID 21 (L): H 8.194 8.194 7.876 0.318 RESID 22 (I): N 119.416 119.416 119.112 0.304 RESID 22 (I): HA 3.612 3.612 3.502 0.110 RESID 22 (I): C 178.539 178.539 178.155 0.384 RESID 22 (I): CA 65.961 65.961 65.394 0.567 RESID 22 (I): CB 37.864 37.864 37.279 0.584 RESID 22 (I): H 8.173 8.173 7.813 0.360 RESID 23 (V): N 119.631 119.631 120.373 -0.742 RESID 23 (V): HA 3.351 3.351 3.701 -0.350 RESID 23 (V): C 177.480 177.480 177.981 -0.501 RESID 23 (V): CA 67.804 67.804 66.240 1.564 RESID 23 (V): CB 31.371 31.371 31.111 0.260 RESID 23 (V): H 8.517 8.517 7.765 0.752 RESID 24 (T): N 115.196 115.196 116.941 -1.745 RESID 24 (T): HA 4.212 4.212 3.959 0.253 RESID 24 (T): C 176.559 176.559 176.146 0.413 RESID 24 (T): CA 68.061 68.061 67.349 0.712 RESID 24 (T): H 8.009 8.009 7.846 0.163 RESID 25 (Y): N 121.989 121.989 123.188 -1.199 RESID 25 (Y): HA 4.035 4.035 4.140 -0.105 RESID 25 (Y): C 177.742 177.742 177.045 0.697 RESID 25 (Y): CA 62.488 62.488 61.705 0.783 RESID 25 (Y): CB 38.766 38.766 38.395 0.371 RESID 25 (Y): H 8.447 8.447 8.474 -0.027 RESID 26 (C): N 117.031 117.031 117.819 -0.788 RESID 26 (C): HA 3.929 3.929 3.907 0.022 RESID 26 (C): C 176.855 176.855 177.274 -0.419 RESID 26 (C): CA 64.377 64.377 63.886 0.491 RESID 26 (C): CB 27.291 27.291 26.651 0.640 RESID 26 (C): H 8.456 8.456 7.846 0.610 RESID 27 (I): N 118.019 118.019 121.049 -3.030 RESID 27 (I): HA 3.725 3.725 3.638 0.087 RESID 27 (I): C 177.543 177.543 178.042 -0.499 RESID 27 (I): CA 64.655 64.655 63.995 0.660 RESID 27 (I): CB 37.691 37.691 36.834 0.857 RESID 27 (I): H 8.460 8.460 7.756 0.704 RESID 28 (N): N 117.725 117.725 118.409 -0.684 RESID 28 (N): HA 4.466 4.466 4.306 0.160 RESID 28 (N): C 176.330 176.330 177.589 -1.259 RESID 28 (N): CA 56.054 56.054 56.176 -0.122 RESID 28 (N): CB 39.569 39.569 37.676 1.893 RESID 28 (N): H 7.933 7.933 8.239 -0.306 RESID 29 (A): N 120.930 120.930 123.258 -2.328 RESID 29 (A): HA 4.125 4.125 3.920 0.205 RESID 29 (A): C 178.485 178.485 179.158 -0.673 RESID 29 (A): CA 53.646 53.646 54.887 -1.241 RESID 29 (A): CB 18.803 18.803 18.216 0.587 RESID 29 (A): H 8.116 8.116 7.624 0.492 RESID 30 (K): N 116.477 116.477 118.104 -1.627 RESID 30 (K): HA 4.293 4.293 3.977 0.316 RESID 30 (K): C 176.352 176.352 178.313 -1.961 RESID 30 (K): CA 55.901 55.901 58.517 -2.615 RESID 30 (K): CB 32.146 32.146 32.134 0.012 RESID 30 (K): H 7.710 7.710 7.624 0.086 RESID 31 (A): N 122.148 122.148 122.227 -0.079 RESID 31 (A): HA 4.233 4.233 4.272 -0.039 RESID 31 (A): C 177.308 177.308 179.621 -2.313 RESID 31 (A): CA 53.342 53.342 54.354 -1.012 RESID 31 (A): CB 19.468 19.468 19.201 0.267 RESID 31 (A): H 7.881 7.881 7.790 0.091 RESID 32 (D): N 117.233 117.233 120.138 -2.905 RESID 32 (D): HA 4.528 4.528 4.687 -0.159 RESID 32 (D): C 176.069 176.069 178.647 -2.578 RESID 32 (D): CA 54.773 54.773 56.968 -2.196 RESID 32 (D): CB 40.220 40.220 40.278 -0.058 RESID 32 (D): H 8.251 8.251 8.258 -0.007 RESID 33 (V): N 116.751 116.751 117.899 -1.148 RESID 33 (V): HA 4.102 4.102 3.862 0.240 RESID 33 (V): C 175.474 175.474 176.500 -1.026 RESID 33 (V): CA 62.618 62.618 63.780 -1.162 RESID 33 (V): CB 32.807 32.807 30.973 1.834 RESID 33 (V): H 7.647 7.647 7.663 -0.017 RESID 34 (L): N 121.923 121.923 119.160 2.763 RESID 34 (L): HA 4.264 4.264 4.187 0.077 RESID 34 (L): C 176.502 176.502 175.986 0.516 RESID 34 (L): CA 55.303 55.303 55.289 0.014 RESID 34 (L): CB 42.665 42.665 41.857 0.808 RESID 34 (L): H 7.876 7.876 7.569 0.307 RESID 35 (F): N 118.600 118.600 118.170 0.430 RESID 35 (F): HA 4.595 4.595 4.724 -0.129 RESID 35 (F): C 175.009 175.009 176.266 -1.257 RESID 35 (F): CA 57.958 57.958 57.109 0.849 RESID 35 (F): CB 39.289 39.289 40.567 -1.278 RESID 35 (F): H 7.788 7.788 7.486 0.302 RESID 36 (I): N 119.235 119.235 120.436 -1.201 RESID 36 (I): HA 4.106 4.106 4.186 -0.080 RESID 36 (I): C 174.800 174.800 175.670 -0.870 RESID 36 (I): CA 60.816 60.816 60.306 0.510 RESID 36 (I): CB 38.959 38.959 36.490 2.469 RESID 36 (I): H 7.489 7.489 8.398 -0.909 RESID 37 (A): N 126.894 126.894 124.479 2.415 RESID 37 (A): HA 4.523 4.523 4.300 0.223 RESID 37 (A): CA 50.662 50.662 51.553 -0.892 RESID 37 (A): CB 18.385 18.385 18.450 -0.065 RESID 37 (A): H 7.923 7.923 7.818 0.105 RESID 38 (P): HA 4.406 4.406 4.476 -0.070 RESID 38 (P): C 176.806 176.806 175.644 1.162 RESID 38 (P): CA 62.982 62.982 62.640 0.342 RESID 38 (P): CB 31.849 31.849 32.509 -0.660 RESID 39 (R): N 119.994 119.994 118.229 1.765 RESID 39 (R): HA 4.300 4.300 4.632 -0.332 RESID 39 (R): C 175.960 175.960 175.195 0.765 RESID 39 (R): CA 55.808 55.808 55.642 0.166 RESID 39 (R): CB 31.008 31.008 31.964 -0.956 RESID 39 (R): H 8.088 8.088 8.323 -0.235 RESID 40 (E): N 122.023 122.023 124.223 -2.200 RESID 40 (E): HA 4.592 4.592 4.766 -0.174 RESID 40 (E): CA 54.111 54.111 53.210 0.901 RESID 40 (E): CB 29.669 29.669 28.899 0.770 RESID 40 (E): H 8.179 8.179 8.438 -0.259 RESID 41 (P): HA 4.395 4.395 4.328 0.067 RESID 41 (P): C 177.650 177.650 176.700 0.950 RESID 41 (P): CA 63.721 63.721 63.482 0.239 RESID 41 (P): CB 31.794 31.794 31.908 -0.114 RESID 42 (G): N 108.968 108.968 104.259 4.709 RESID 42 (G): C 173.943 173.943 173.601 0.342 RESID 42 (G): CA 45.307 45.307 44.745 0.562 RESID 42 (G): H 8.387 8.387 8.132 0.255 RESID 43 (A): N 123.557 123.557 121.159 2.398 RESID 43 (A): HA 4.320 4.320 4.212 0.108 RESID 43 (A): C 177.613 177.613 177.065 0.548 RESID 43 (A): CA 52.536 52.536 52.203 0.333 RESID 43 (A): CB 19.258 19.258 18.903 0.355 RESID 43 (A): H 7.963 7.963 7.779 0.184 RESID 44 (V): N 118.502 118.502 122.412 -3.910 RESID 44 (V): HA 4.105 4.105 3.964 0.141 RESID 44 (V): C 175.735 175.735 177.077 -1.342 RESID 44 (V): CA 62.019 62.019 64.081 -2.062 RESID 44 (V): CB 32.901 32.901 32.120 0.781 RESID 44 (V): H 7.940 7.940 8.415 -0.475 RESID 45 (S): N 119.252 119.252 111.789 7.463 RESID 45 (S): HA 4.438 4.438 4.542 -0.104 RESID 45 (S): C 172.924 172.924 174.039 -1.115 RESID 45 (S): CA 57.844 57.844 58.354 -0.510 RESID 45 (S): CB 64.261 64.261 64.183 0.078 RESID 45 (S): H 8.082 8.082 8.163 -0.081 N HA C CA CB H RESID 3 (K): 2.490 0.160 -1.067 -1.133 0.197 -0.106 RESID 4 (E): -1.593 -0.053 -1.758 0.046 -0.545 0.233 RESID 5 (L): -0.492 0.280 0.107 -1.096 0.001 -0.419 RESID 6 (E): 0.698 -0.021 -2.191 -0.297 -1.419 0.146 RESID 7 (L): -1.910 0.162 0.409 -0.266 0.070 -0.214 RESID 8 (I): 0.880 0.036 -1.669 0.128 1.257 0.128 RESID 9 (T): -0.773 0.204 -0.956 0.994 ----- 0.063 RESID 10 (L): -1.984 -0.120 -1.356 -0.276 1.432 -0.178 RESID 11 (T): -1.926 0.137 -0.839 1.028 ----- 0.076 RESID 12 (V): -0.814 -0.069 -0.130 -0.075 0.054 0.127 RESID 13 (G): -1.750 ----- -1.371 0.393 ----- -0.058 RESID 14 (F): -2.808 -0.011 0.155 1.223 -0.092 -0.024 RESID 15 (G): -1.199 ----- -1.599 0.446 ----- 0.320 RESID 16 (I): -2.350 -0.119 0.717 1.038 -0.229 0.425 RESID 17 (L): 2.794 0.073 -0.952 0.410 -0.091 0.106 RESID 18 (I): -1.708 0.157 0.107 -0.818 -1.127 1.038 RESID 19 (F): 0.010 0.133 -0.638 -0.275 0.158 0.649 RESID 20 (S): -0.887 -0.092 0.297 1.541 ----- 0.020 RESID 21 (L): 1.557 -0.049 -0.196 0.436 -0.172 0.318 RESID 22 (I): 0.304 0.110 0.384 0.567 0.584 0.360 RESID 23 (V): -0.742 -0.350 -0.501 1.564 0.260 0.752 RESID 24 (T): -1.745 0.253 0.413 0.712 ----- 0.163 RESID 25 (Y): -1.199 -0.105 0.697 0.783 0.371 -0.027 RESID 26 (C): -0.788 0.022 -0.419 0.491 0.640 0.610 RESID 27 (I): -3.030 0.087 -0.499 0.660 0.857 0.704 RESID 28 (N): -0.684 0.160 -1.259 -0.122 1.893 -0.306 RESID 29 (A): -2.328 0.205 -0.673 -1.241 0.587 0.492 RESID 30 (K): -1.627 0.316 -1.961 -2.615 0.012 0.086 RESID 31 (A): -0.079 -0.039 -2.313 -1.012 0.267 0.091 RESID 32 (D): -2.905 -0.159 -2.578 -2.196 -0.058 -0.007 RESID 33 (V): -1.148 0.240 -1.026 -1.162 1.834 -0.017 RESID 34 (L): 2.763 0.077 0.516 0.014 0.808 0.307 RESID 35 (F): 0.430 -0.129 -1.257 0.849 -1.278 0.302 RESID 36 (I): -1.201 -0.080 -0.870 0.510 2.469 -0.909 RESID 37 (A): 2.415 0.223 ----- -0.892 -0.065 0.105 RESID 38 (P): ----- -0.070 1.162 0.342 -0.660 ----- RESID 39 (R): 1.765 -0.332 0.765 0.166 -0.956 -0.235 RESID 40 (E): -2.200 -0.174 ----- 0.901 0.770 -0.259 RESID 41 (P): ----- 0.067 0.950 0.239 -0.114 ----- RESID 42 (G): 4.709 ----- 0.342 0.562 ----- 0.255 RESID 43 (A): 2.398 0.108 0.548 0.333 0.355 0.184 RESID 44 (V): -3.910 0.141 -1.342 -2.062 0.781 -0.475 RESID 45 (S): 7.463 -0.104 -1.115 -0.510 0.078 -0.081 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 42 Average Difference: 0.352 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 47 Average Difference: -0.035 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 42 Average Difference: 0.588 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 44 Average Difference: 0.066 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 37 Average Difference: -0.280 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 42 Average Difference: -0.102 +/- 0.365 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 115.646 -1.008 RESID 2 (S): HA 4.435 4.435 4.228 0.207 RESID 2 (S): C 174.655 174.655 176.272 -1.617 RESID 2 (S): CA 58.287 58.287 60.667 -2.380 RESID 2 (S): CB 64.193 64.193 62.871 1.322 RESID 2 (S): H 8.068 8.068 8.582 -0.514 RESID 3 (K): N 122.754 122.754 120.209 2.545 RESID 3 (K): HA 4.206 4.206 4.119 0.087 RESID 3 (K): C 177.164 177.164 178.551 -1.387 RESID 3 (K): CA 58.053 58.053 59.440 -1.387 RESID 3 (K): CB 32.028 32.028 32.143 -0.115 RESID 3 (K): H 8.368 8.368 8.445 -0.077 RESID 4 (E): N 118.462 118.462 119.160 -0.698 RESID 4 (E): HA 4.038 4.038 4.128 -0.090 RESID 4 (E): C 177.164 177.164 178.907 -1.743 RESID 4 (E): CA 59.285 59.285 59.040 0.245 RESID 4 (E): CB 28.765 28.765 29.085 -0.321 RESID 4 (E): H 8.411 8.411 8.272 0.139 RESID 5 (L): N 119.346 119.346 120.696 -1.350 RESID 5 (L): HA 4.176 4.176 3.966 0.210 RESID 5 (L): C 179.105 179.105 179.297 -0.192 RESID 5 (L): CA 57.075 57.075 58.280 -1.205 RESID 5 (L): CB 41.846 41.846 41.776 0.070 RESID 5 (L): H 7.879 7.879 8.044 -0.165 RESID 6 (E): N 120.818 120.818 119.353 1.465 RESID 6 (E): HA 3.976 3.976 4.046 -0.071 RESID 6 (E): C 177.071 177.071 179.445 -2.374 RESID 6 (E): CA 59.251 59.251 59.544 -0.293 RESID 6 (E): CB 28.428 28.428 29.425 -0.997 RESID 6 (E): H 8.349 8.349 7.977 0.372 RESID 7 (L): N 118.820 118.820 120.847 -2.027 RESID 7 (L): HA 4.094 4.094 4.006 0.088 RESID 7 (L): C 179.724 179.724 179.048 0.676 RESID 7 (L): CA 58.028 58.028 58.218 -0.190 RESID 7 (L): CB 41.906 41.906 41.977 -0.072 RESID 7 (L): H 8.219 8.219 7.790 0.429 RESID 8 (I): N 120.124 120.124 119.110 1.014 RESID 8 (I): HA 3.721 3.721 3.673 0.048 RESID 8 (I): C 176.524 176.524 178.127 -1.603 RESID 8 (I): CA 65.101 65.101 65.451 -0.351 RESID 8 (I): CB 38.054 38.054 37.672 0.382 RESID 8 (I): H 8.336 8.336 7.981 0.355 RESID 9 (T): N 116.052 116.052 117.149 -1.097 RESID 9 (T): HA 4.204 4.204 4.097 0.107 RESID 9 (T): C 176.094 176.094 176.494 -0.400 RESID 9 (T): CA 67.399 67.399 66.587 0.812 RESID 9 (T): H 7.900 7.900 7.964 -0.064 RESID 10 (L): N 119.799 119.799 121.919 -2.120 RESID 10 (L): HA 3.975 3.975 3.964 0.011 RESID 10 (L): C 177.752 177.752 178.708 -0.956 RESID 10 (L): CA 58.277 58.277 58.636 -0.360 RESID 10 (L): CB 42.380 42.380 41.742 0.638 RESID 10 (L): H 8.045 8.045 8.506 -0.461 RESID 11 (T): N 114.472 114.472 116.160 -1.688 RESID 11 (T): HA 4.200 4.200 4.042 0.158 RESID 11 (T): C 176.296 176.296 176.688 -0.392 RESID 11 (T): CA 68.061 68.061 67.465 0.596 RESID 11 (T): H 7.904 7.904 7.795 0.109 RESID 12 (V): N 120.338 120.338 121.338 -1.000 RESID 12 (V): HA 3.562 3.562 3.601 -0.039 RESID 12 (V): C 177.759 177.759 177.950 -0.191 RESID 12 (V): CA 66.924 66.924 67.054 -0.130 RESID 12 (V): CB 31.566 31.566 31.556 0.010 RESID 12 (V): H 8.297 8.297 7.705 0.592 RESID 13 (G): N 106.329 106.329 107.398 -1.069 RESID 13 (G): C 174.383 174.383 175.830 -1.447 RESID 13 (G): CA 47.753 47.753 47.233 0.520 RESID 13 (G): H 8.519 8.519 8.278 0.241 RESID 14 (F): N 120.488 120.488 123.308 -2.820 RESID 14 (F): HA 4.200 4.200 4.191 0.009 RESID 14 (F): C 177.591 177.591 177.310 0.281 RESID 14 (F): CA 61.622 61.622 60.649 0.973 RESID 14 (F): CB 38.916 38.916 39.078 -0.161 RESID 14 (F): H 8.641 8.641 8.555 0.086 RESID 15 (G): N 106.569 106.569 107.562 -0.993 RESID 15 (G): C 174.533 174.533 176.069 -1.536 RESID 15 (G): CA 47.632 47.632 47.413 0.219 RESID 15 (G): H 8.573 8.573 8.791 -0.218 RESID 16 (I): N 120.720 120.720 122.731 -2.011 RESID 16 (I): HA 3.625 3.625 3.782 -0.157 RESID 16 (I): C 178.658 178.658 177.323 1.335 RESID 16 (I): CA 65.430 65.430 64.695 0.734 RESID 16 (I): CB 37.188 37.188 38.109 -0.921 RESID 16 (I): H 8.573 8.573 7.666 0.907 RESID 17 (L): N 123.135 123.135 121.561 1.574 RESID 17 (L): HA 3.953 3.953 3.918 0.035 RESID 17 (L): C 178.226 178.226 178.685 -0.459 RESID 17 (L): CA 58.917 58.917 58.451 0.466 RESID 17 (L): CB 41.546 41.546 41.753 -0.207 RESID 17 (L): H 8.191 8.191 7.784 0.407 RESID 18 (I): N 117.937 117.937 118.982 -1.045 RESID 18 (I): HA 3.563 3.563 3.546 0.017 RESID 18 (I): C 177.812 177.812 177.968 -0.156 RESID 18 (I): CA 64.670 64.670 63.487 1.183 RESID 18 (I): CB 36.512 36.512 36.235 0.277 RESID 18 (I): H 8.455 8.455 7.533 0.922 RESID 19 (F): N 119.250 119.250 120.416 -1.166 RESID 19 (F): HA 4.097 4.097 3.998 0.099 RESID 19 (F): C 177.133 177.133 178.029 -0.896 RESID 19 (F): CA 61.902 61.902 62.258 -0.356 RESID 19 (F): CB 39.280 39.280 38.824 0.456 RESID 19 (F): H 8.629 8.629 7.816 0.813 RESID 20 (S): N 114.851 114.851 115.561 -0.710 RESID 20 (S): HA 4.049 4.049 4.133 -0.084 RESID 20 (S): C 177.062 177.062 176.620 0.442 RESID 20 (S): CA 63.443 63.443 61.829 1.614 RESID 20 (S): H 8.588 8.588 8.697 -0.109 RESID 21 (L): N 124.926 124.926 123.642 1.284 RESID 21 (L): HA 4.022 4.022 4.085 -0.063 RESID 21 (L): C 178.183 178.183 178.306 -0.123 RESID 21 (L): CA 58.331 58.331 58.078 0.253 RESID 21 (L): CB 41.771 41.771 41.381 0.390 RESID 21 (L): H 8.194 8.194 7.737 0.457 RESID 22 (I): N 119.416 119.416 118.906 0.510 RESID 22 (I): HA 3.612 3.612 3.582 0.030 RESID 22 (I): C 178.539 178.539 178.431 0.108 RESID 22 (I): CA 65.961 65.961 65.614 0.347 RESID 22 (I): CB 37.864 37.864 37.658 0.205 RESID 22 (I): H 8.173 8.173 7.757 0.416 RESID 23 (V): N 119.631 119.631 120.558 -0.927 RESID 23 (V): HA 3.351 3.351 3.661 -0.310 RESID 23 (V): C 177.480 177.480 177.688 -0.208 RESID 23 (V): CA 67.804 67.804 67.412 0.392 RESID 23 (V): CB 31.371 31.371 31.869 -0.498 RESID 23 (V): H 8.517 8.517 7.793 0.724 RESID 24 (T): N 115.196 115.196 117.480 -2.284 RESID 24 (T): HA 4.212 4.212 3.912 0.300 RESID 24 (T): C 176.559 176.559 176.481 0.078 RESID 24 (T): CA 68.061 68.061 67.161 0.900 RESID 24 (T): H 8.009 8.009 8.429 -0.420 RESID 25 (Y): N 121.989 121.989 122.840 -0.851 RESID 25 (Y): HA 4.035 4.035 4.183 -0.148 RESID 25 (Y): C 177.742 177.742 176.948 0.794 RESID 25 (Y): CA 62.488 62.488 62.170 0.318 RESID 25 (Y): CB 38.766 38.766 38.501 0.265 RESID 25 (Y): H 8.447 8.447 8.543 -0.096 RESID 26 (C): N 117.031 117.031 118.450 -1.419 RESID 26 (C): HA 3.929 3.929 3.853 0.076 RESID 26 (C): C 176.855 176.855 177.103 -0.248 RESID 26 (C): CA 64.377 64.377 64.441 -0.064 RESID 26 (C): CB 27.291 27.291 27.516 -0.225 RESID 26 (C): H 8.456 8.456 7.930 0.526 RESID 27 (I): N 118.019 118.019 120.573 -2.554 RESID 27 (I): HA 3.725 3.725 3.494 0.231 RESID 27 (I): C 177.543 177.543 177.689 -0.146 RESID 27 (I): CA 64.655 64.655 65.841 -1.186 RESID 27 (I): CB 37.691 37.691 37.707 -0.016 RESID 27 (I): H 8.460 8.460 8.014 0.446 RESID 28 (N): N 117.725 117.725 118.293 -0.568 RESID 28 (N): HA 4.466 4.466 4.307 0.159 RESID 28 (N): C 176.330 176.330 177.431 -1.101 RESID 28 (N): CA 56.054 56.054 56.325 -0.271 RESID 28 (N): CB 39.569 39.569 37.804 1.765 RESID 28 (N): H 7.933 7.933 7.914 0.019 RESID 29 (A): N 120.930 120.930 123.054 -2.124 RESID 29 (A): HA 4.125 4.125 3.902 0.223 RESID 29 (A): C 178.485 178.485 179.579 -1.094 RESID 29 (A): CA 53.646 53.646 55.014 -1.368 RESID 29 (A): CB 18.803 18.803 18.300 0.502 RESID 29 (A): H 8.116 8.116 7.950 0.166 RESID 30 (K): N 116.477 116.477 118.928 -2.451 RESID 30 (K): HA 4.293 4.293 3.937 0.356 RESID 30 (K): C 176.352 176.352 178.853 -2.501 RESID 30 (K): CA 55.901 55.901 59.309 -3.409 RESID 30 (K): CB 32.146 32.146 32.441 -0.295 RESID 30 (K): H 7.710 7.710 7.821 -0.111 RESID 31 (A): N 122.148 122.148 122.522 -0.374 RESID 31 (A): HA 4.233 4.233 4.113 0.120 RESID 31 (A): C 177.308 177.308 179.650 -2.342 RESID 31 (A): CA 53.342 53.342 55.336 -1.994 RESID 31 (A): CB 19.468 19.468 18.083 1.385 RESID 31 (A): H 7.881 7.881 8.596 -0.715 RESID 32 (D): N 117.233 117.233 119.014 -1.781 RESID 32 (D): HA 4.528 4.528 4.415 0.113 RESID 32 (D): C 176.069 176.069 178.496 -2.427 RESID 32 (D): CA 54.773 54.773 57.543 -2.770 RESID 32 (D): CB 40.220 40.220 40.304 -0.084 RESID 32 (D): H 8.251 8.251 8.263 -0.012 RESID 33 (V): N 116.751 116.751 119.918 -3.167 RESID 33 (V): HA 4.102 4.102 3.719 0.383 RESID 33 (V): C 175.474 175.474 178.017 -2.543 RESID 33 (V): CA 62.618 62.618 66.000 -3.382 RESID 33 (V): CB 32.807 32.807 31.660 1.147 RESID 33 (V): H 7.647 7.647 7.574 0.073 RESID 34 (L): N 121.923 121.923 120.250 1.673 RESID 34 (L): HA 4.264 4.264 3.754 0.510 RESID 34 (L): C 176.502 176.502 177.375 -0.873 RESID 34 (L): CA 55.303 55.303 57.844 -2.541 RESID 34 (L): CB 42.665 42.665 42.051 0.614 RESID 34 (L): H 7.876 7.876 7.965 -0.089 RESID 35 (F): N 118.600 118.600 115.973 2.627 RESID 35 (F): HA 4.595 4.595 4.631 -0.036 RESID 35 (F): C 175.009 175.009 175.350 -0.341 RESID 35 (F): CA 57.958 57.958 56.686 1.272 RESID 35 (F): CB 39.289 39.289 39.254 0.035 RESID 35 (F): H 7.788 7.788 7.546 0.242 RESID 36 (I): N 119.235 119.235 122.267 -3.032 RESID 36 (I): HA 4.106 4.106 3.784 0.322 RESID 36 (I): C 174.800 174.800 175.667 -0.867 RESID 36 (I): CA 60.816 60.816 61.868 -1.052 RESID 36 (I): CB 38.959 38.959 35.010 3.949 RESID 36 (I): H 7.489 7.489 8.067 -0.578 RESID 37 (A): N 126.894 126.894 129.688 -2.794 RESID 37 (A): HA 4.523 4.523 4.826 -0.303 RESID 37 (A): CA 50.662 50.662 49.600 1.062 RESID 37 (A): CB 18.385 18.385 19.633 -1.248 RESID 37 (A): H 7.923 7.923 8.637 -0.714 RESID 38 (P): HA 4.406 4.406 4.241 0.165 RESID 38 (P): C 176.806 176.806 176.178 0.628 RESID 38 (P): CA 62.982 62.982 63.553 -0.571 RESID 38 (P): CB 31.849 31.849 32.105 -0.256 RESID 39 (R): N 119.994 119.994 122.763 -2.769 RESID 39 (R): HA 4.300 4.300 4.464 -0.164 RESID 39 (R): C 175.960 175.960 176.077 -0.117 RESID 39 (R): CA 55.808 55.808 54.997 0.811 RESID 39 (R): CB 31.008 31.008 31.622 -0.614 RESID 39 (R): H 8.088 8.088 8.158 -0.070 RESID 40 (E): N 122.023 122.023 121.675 0.348 RESID 40 (E): HA 4.592 4.592 4.657 -0.065 RESID 40 (E): CA 54.111 54.111 54.406 -0.295 RESID 40 (E): CB 29.669 29.669 29.891 -0.222 RESID 40 (E): H 8.179 8.179 8.553 -0.374 RESID 41 (P): HA 4.395 4.395 4.177 0.218 RESID 41 (P): C 177.650 177.650 177.875 -0.225 RESID 41 (P): CA 63.721 63.721 64.162 -0.441 RESID 41 (P): CB 31.794 31.794 31.921 -0.127 RESID 42 (G): N 108.968 108.968 111.430 -2.462 RESID 42 (G): C 173.943 173.943 174.749 -0.806 RESID 42 (G): CA 45.307 45.307 45.364 -0.056 RESID 42 (G): H 8.387 8.387 8.571 -0.184 RESID 43 (A): N 123.557 123.557 124.365 -0.808 RESID 43 (A): HA 4.320 4.320 3.883 0.437 RESID 43 (A): C 177.613 177.613 178.190 -0.577 RESID 43 (A): CA 52.536 52.536 54.739 -2.203 RESID 43 (A): CB 19.258 19.258 17.060 2.198 RESID 43 (A): H 7.963 7.963 7.821 0.142 RESID 44 (V): N 118.502 118.502 122.916 -4.414 RESID 44 (V): HA 4.105 4.105 3.935 0.170 RESID 44 (V): C 175.735 175.735 176.337 -0.602 RESID 44 (V): CA 62.019 62.019 64.481 -2.462 RESID 44 (V): CB 32.901 32.901 32.121 0.780 RESID 44 (V): H 7.940 7.940 8.565 -0.625 RESID 45 (S): N 119.252 119.252 111.687 7.565 RESID 45 (S): HA 4.438 4.438 4.063 0.375 RESID 45 (S): C 172.924 172.924 173.325 -0.401 RESID 45 (S): CA 57.844 57.844 58.818 -0.974 RESID 45 (S): CB 64.261 64.261 62.260 2.001 RESID 45 (S): H 8.082 8.082 8.081 0.001 N HA C CA CB H RESID 3 (K): 2.545 0.087 -1.387 -1.387 -0.115 -0.077 RESID 4 (E): -0.698 -0.090 -1.743 0.245 -0.321 0.139 RESID 5 (L): -1.350 0.210 -0.192 -1.205 0.070 -0.165 RESID 6 (E): 1.465 -0.071 -2.374 -0.293 -0.997 0.372 RESID 7 (L): -2.027 0.088 0.676 -0.190 -0.072 0.429 RESID 8 (I): 1.014 0.048 -1.603 -0.351 0.382 0.355 RESID 9 (T): -1.097 0.107 -0.400 0.812 ----- -0.064 RESID 10 (L): -2.120 0.011 -0.956 -0.360 0.638 -0.461 RESID 11 (T): -1.688 0.158 -0.392 0.596 ----- 0.109 RESID 12 (V): -1.000 -0.039 -0.191 -0.130 0.010 0.592 RESID 13 (G): -1.069 ----- -1.447 0.520 ----- 0.241 RESID 14 (F): -2.820 0.009 0.281 0.973 -0.161 0.086 RESID 15 (G): -0.993 ----- -1.536 0.219 ----- -0.218 RESID 16 (I): -2.011 -0.157 1.335 0.734 -0.921 0.907 RESID 17 (L): 1.574 0.035 -0.459 0.466 -0.207 0.407 RESID 18 (I): -1.045 0.017 -0.156 1.183 0.277 0.922 RESID 19 (F): -1.166 0.099 -0.896 -0.356 0.456 0.813 RESID 20 (S): -0.710 -0.084 0.442 1.614 ----- -0.109 RESID 21 (L): 1.284 -0.063 -0.123 0.253 0.390 0.457 RESID 22 (I): 0.510 0.030 0.108 0.347 0.205 0.416 RESID 23 (V): -0.927 -0.310 -0.208 0.392 -0.498 0.724 RESID 24 (T): -2.284 0.300 0.078 0.900 ----- -0.420 RESID 25 (Y): -0.851 -0.148 0.794 0.318 0.265 -0.096 RESID 26 (C): -1.419 0.076 -0.248 -0.064 -0.225 0.526 RESID 27 (I): -2.554 0.231 -0.146 -1.186 -0.016 0.446 RESID 28 (N): -0.568 0.159 -1.101 -0.271 1.765 0.019 RESID 29 (A): -2.124 0.223 -1.094 -1.368 0.502 0.166 RESID 30 (K): -2.451 0.356 -2.501 -3.409 -0.295 -0.111 RESID 31 (A): -0.374 0.120 -2.342 -1.994 1.385 -0.715 RESID 32 (D): -1.781 0.113 -2.427 -2.770 -0.084 -0.012 RESID 33 (V): -3.167 0.383 -2.543 -3.382 1.147 0.073 RESID 34 (L): 1.673 0.510 -0.873 -2.541 0.614 -0.089 RESID 35 (F): 2.627 -0.036 -0.341 1.272 0.035 0.242 RESID 36 (I): -3.032 0.322 -0.867 -1.052 3.949 -0.578 RESID 37 (A): -2.794 -0.303 ----- 1.062 -1.248 -0.714 RESID 38 (P): ----- 0.165 0.628 -0.571 -0.256 ----- RESID 39 (R): -2.769 -0.164 -0.117 0.811 -0.614 -0.070 RESID 40 (E): 0.348 -0.065 ----- -0.295 -0.222 -0.374 RESID 41 (P): ----- 0.218 -0.225 -0.441 -0.127 ----- RESID 42 (G): -2.462 ----- -0.806 -0.056 ----- -0.184 RESID 43 (A): -0.808 0.437 -0.577 -2.203 2.198 0.142 RESID 44 (V): -4.414 0.170 -0.602 -2.462 0.780 -0.625 RESID 45 (S): 7.565 0.375 -0.401 -0.974 2.001 0.001 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 42 Average Difference: 0.833 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 47 Average Difference: -0.091 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 42 Average Difference: 0.680 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 44 Average Difference: 0.431 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 37 Average Difference: -0.325 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 42 Average Difference: -0.071 +/- 0.424 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.292 -1.654 RESID 2 (S): HA 4.435 4.435 4.355 0.080 RESID 2 (S): C 174.655 174.655 175.916 -1.261 RESID 2 (S): CA 58.287 58.287 57.822 0.465 RESID 2 (S): CB 64.193 64.193 64.282 -0.089 RESID 2 (S): H 8.068 8.068 8.050 0.018 RESID 3 (K): N 122.754 122.754 124.648 -1.894 RESID 3 (K): HA 4.206 4.206 3.951 0.255 RESID 3 (K): C 177.164 177.164 178.985 -1.821 RESID 3 (K): CA 58.053 58.053 59.970 -1.917 RESID 3 (K): CB 32.028 32.028 32.287 -0.259 RESID 3 (K): H 8.368 8.368 8.741 -0.373 RESID 4 (E): N 118.462 118.462 119.912 -1.450 RESID 4 (E): HA 4.038 4.038 4.152 -0.114 RESID 4 (E): C 177.164 177.164 178.715 -1.551 RESID 4 (E): CA 59.285 59.285 59.372 -0.087 RESID 4 (E): CB 28.765 28.765 29.074 -0.309 RESID 4 (E): H 8.411 8.411 8.442 -0.031 RESID 5 (L): N 119.346 119.346 118.818 0.528 RESID 5 (L): HA 4.176 4.176 4.082 0.094 RESID 5 (L): C 179.105 179.105 179.578 -0.473 RESID 5 (L): CA 57.075 57.075 57.840 -0.765 RESID 5 (L): CB 41.846 41.846 40.983 0.863 RESID 5 (L): H 7.879 7.879 7.953 -0.074 RESID 6 (E): N 120.818 120.818 120.000 0.818 RESID 6 (E): HA 3.976 3.976 4.044 -0.068 RESID 6 (E): C 177.071 177.071 179.192 -2.121 RESID 6 (E): CA 59.251 59.251 59.579 -0.328 RESID 6 (E): CB 28.428 28.428 29.445 -1.017 RESID 6 (E): H 8.349 8.349 8.346 0.003 RESID 7 (L): N 118.820 118.820 120.486 -1.666 RESID 7 (L): HA 4.094 4.094 3.952 0.142 RESID 7 (L): C 179.724 179.724 179.118 0.606 RESID 7 (L): CA 58.028 58.028 58.419 -0.390 RESID 7 (L): CB 41.906 41.906 42.016 -0.110 RESID 7 (L): H 8.219 8.219 8.107 0.112 RESID 8 (I): N 120.124 120.124 118.950 1.174 RESID 8 (I): HA 3.721 3.721 3.602 0.119 RESID 8 (I): C 176.524 176.524 178.040 -1.516 RESID 8 (I): CA 65.101 65.101 65.606 -0.506 RESID 8 (I): CB 38.054 38.054 37.694 0.360 RESID 8 (I): H 8.336 8.336 7.956 0.380 RESID 9 (T): N 116.052 116.052 116.751 -0.699 RESID 9 (T): HA 4.204 4.204 3.998 0.206 RESID 9 (T): C 176.094 176.094 176.388 -0.294 RESID 9 (T): CA 67.399 67.399 67.179 0.220 RESID 9 (T): H 7.900 7.900 7.727 0.173 RESID 10 (L): N 119.799 119.799 121.845 -2.046 RESID 10 (L): HA 3.975 3.975 4.053 -0.078 RESID 10 (L): C 177.752 177.752 178.205 -0.453 RESID 10 (L): CA 58.277 58.277 58.410 -0.133 RESID 10 (L): CB 42.380 42.380 41.956 0.424 RESID 10 (L): H 8.045 8.045 8.238 -0.193 RESID 11 (T): N 114.472 114.472 116.345 -1.873 RESID 11 (T): HA 4.200 4.200 4.076 0.124 RESID 11 (T): C 176.296 176.296 176.814 -0.518 RESID 11 (T): CA 68.061 68.061 67.764 0.297 RESID 11 (T): H 7.904 7.904 7.863 0.041 RESID 12 (V): N 120.338 120.338 121.220 -0.882 RESID 12 (V): HA 3.562 3.562 3.757 -0.195 RESID 12 (V): C 177.759 177.759 178.146 -0.387 RESID 12 (V): CA 66.924 66.924 66.349 0.575 RESID 12 (V): CB 31.566 31.566 31.081 0.485 RESID 12 (V): H 8.297 8.297 7.976 0.321 RESID 13 (G): N 106.329 106.329 108.297 -1.968 RESID 13 (G): C 174.383 174.383 175.658 -1.275 RESID 13 (G): CA 47.753 47.753 47.192 0.561 RESID 13 (G): H 8.519 8.519 8.152 0.367 RESID 14 (F): N 120.488 120.488 123.401 -2.913 RESID 14 (F): HA 4.200 4.200 4.205 -0.005 RESID 14 (F): C 177.591 177.591 177.459 0.132 RESID 14 (F): CA 61.622 61.622 60.502 1.120 RESID 14 (F): CB 38.916 38.916 39.065 -0.149 RESID 14 (F): H 8.641 8.641 8.418 0.223 RESID 15 (G): N 106.569 106.569 107.438 -0.869 RESID 15 (G): C 174.533 174.533 175.894 -1.361 RESID 15 (G): CA 47.632 47.632 47.274 0.358 RESID 15 (G): H 8.573 8.573 8.304 0.269 RESID 16 (I): N 120.720 120.720 123.113 -2.393 RESID 16 (I): HA 3.625 3.625 3.757 -0.132 RESID 16 (I): C 178.658 178.658 177.390 1.268 RESID 16 (I): CA 65.430 65.430 64.786 0.644 RESID 16 (I): CB 37.188 37.188 38.131 -0.943 RESID 16 (I): H 8.573 8.573 7.603 0.970 RESID 17 (L): N 123.135 123.135 121.961 1.174 RESID 17 (L): HA 3.953 3.953 4.041 -0.088 RESID 17 (L): C 178.226 178.226 179.003 -0.777 RESID 17 (L): CA 58.917 58.917 58.388 0.529 RESID 17 (L): CB 41.546 41.546 42.046 -0.500 RESID 17 (L): H 8.191 8.191 8.200 -0.009 RESID 18 (I): N 117.937 117.937 119.291 -1.354 RESID 18 (I): HA 3.563 3.563 3.366 0.197 RESID 18 (I): C 177.812 177.812 177.603 0.209 RESID 18 (I): CA 64.670 64.670 65.636 -0.966 RESID 18 (I): CB 36.512 36.512 37.498 -0.986 RESID 18 (I): H 8.455 8.455 7.541 0.914 RESID 19 (F): N 119.250 119.250 119.577 -0.327 RESID 19 (F): HA 4.097 4.097 3.921 0.176 RESID 19 (F): C 177.133 177.133 177.568 -0.435 RESID 19 (F): CA 61.902 61.902 62.461 -0.559 RESID 19 (F): CB 39.280 39.280 38.939 0.341 RESID 19 (F): H 8.629 8.629 7.842 0.787 RESID 20 (S): N 114.851 114.851 115.262 -0.411 RESID 20 (S): HA 4.049 4.049 4.104 -0.055 RESID 20 (S): C 177.062 177.062 176.699 0.363 RESID 20 (S): CA 63.443 63.443 61.538 1.905 RESID 20 (S): H 8.588 8.588 8.480 0.108 RESID 21 (L): N 124.926 124.926 123.881 1.045 RESID 21 (L): HA 4.022 4.022 4.117 -0.095 RESID 21 (L): C 178.183 178.183 178.154 0.029 RESID 21 (L): CA 58.331 58.331 57.879 0.452 RESID 21 (L): CB 41.771 41.771 41.886 -0.115 RESID 21 (L): H 8.194 8.194 7.957 0.237 RESID 22 (I): N 119.416 119.416 118.864 0.552 RESID 22 (I): HA 3.612 3.612 3.627 -0.015 RESID 22 (I): C 178.539 178.539 178.195 0.344 RESID 22 (I): CA 65.961 65.961 65.531 0.430 RESID 22 (I): CB 37.864 37.864 37.322 0.542 RESID 22 (I): H 8.173 8.173 8.487 -0.314 RESID 23 (V): N 119.631 119.631 121.011 -1.380 RESID 23 (V): HA 3.351 3.351 3.761 -0.410 RESID 23 (V): C 177.480 177.480 177.929 -0.449 RESID 23 (V): CA 67.804 67.804 66.878 0.926 RESID 23 (V): CB 31.371 31.371 31.344 0.027 RESID 23 (V): H 8.517 8.517 7.696 0.821 RESID 24 (T): N 115.196 115.196 117.486 -2.290 RESID 24 (T): HA 4.212 4.212 4.021 0.191 RESID 24 (T): C 176.559 176.559 176.411 0.148 RESID 24 (T): CA 68.061 68.061 66.838 1.223 RESID 24 (T): H 8.009 8.009 7.941 0.068 RESID 25 (Y): N 121.989 121.989 123.260 -1.271 RESID 25 (Y): HA 4.035 4.035 4.166 -0.131 RESID 25 (Y): C 177.742 177.742 176.980 0.762 RESID 25 (Y): CA 62.488 62.488 62.433 0.055 RESID 25 (Y): CB 38.766 38.766 38.433 0.333 RESID 25 (Y): H 8.447 8.447 8.594 -0.147 RESID 26 (C): N 117.031 117.031 118.062 -1.031 RESID 26 (C): HA 3.929 3.929 3.875 0.054 RESID 26 (C): C 176.855 176.855 177.092 -0.237 RESID 26 (C): CA 64.377 64.377 64.744 -0.367 RESID 26 (C): CB 27.291 27.291 27.591 -0.300 RESID 26 (C): H 8.456 8.456 7.997 0.459 RESID 27 (I): N 118.019 118.019 120.065 -2.046 RESID 27 (I): HA 3.725 3.725 3.530 0.195 RESID 27 (I): C 177.543 177.543 177.879 -0.336 RESID 27 (I): CA 64.655 64.655 65.171 -0.517 RESID 27 (I): CB 37.691 37.691 36.955 0.737 RESID 27 (I): H 8.460 8.460 7.968 0.492 RESID 28 (N): N 117.725 117.725 118.654 -0.929 RESID 28 (N): HA 4.466 4.466 4.280 0.186 RESID 28 (N): C 176.330 176.330 177.509 -1.179 RESID 28 (N): CA 56.054 56.054 56.365 -0.311 RESID 28 (N): CB 39.569 39.569 38.439 1.130 RESID 28 (N): H 7.933 7.933 8.147 -0.214 RESID 29 (A): N 120.930 120.930 123.200 -2.270 RESID 29 (A): HA 4.125 4.125 3.830 0.295 RESID 29 (A): C 178.485 178.485 179.544 -1.059 RESID 29 (A): CA 53.646 53.646 55.280 -1.634 RESID 29 (A): CB 18.803 18.803 17.939 0.864 RESID 29 (A): H 8.116 8.116 8.242 -0.126 RESID 30 (K): N 116.477 116.477 118.439 -1.962 RESID 30 (K): HA 4.293 4.293 3.962 0.331 RESID 30 (K): C 176.352 176.352 178.904 -2.552 RESID 30 (K): CA 55.901 55.901 59.204 -3.303 RESID 30 (K): CB 32.146 32.146 32.300 -0.154 RESID 30 (K): H 7.710 7.710 8.043 -0.333 RESID 31 (A): N 122.148 122.148 122.346 -0.198 RESID 31 (A): HA 4.233 4.233 4.157 0.076 RESID 31 (A): C 177.308 177.308 179.824 -2.516 RESID 31 (A): CA 53.342 53.342 55.209 -1.867 RESID 31 (A): CB 19.468 19.468 18.221 1.247 RESID 31 (A): H 7.881 7.881 8.145 -0.264 RESID 32 (D): N 117.233 117.233 119.361 -2.128 RESID 32 (D): HA 4.528 4.528 4.343 0.185 RESID 32 (D): C 176.069 176.069 178.684 -2.615 RESID 32 (D): CA 54.773 54.773 57.633 -2.860 RESID 32 (D): CB 40.220 40.220 40.247 -0.027 RESID 32 (D): H 8.251 8.251 8.388 -0.137 RESID 33 (V): N 116.751 116.751 119.494 -2.743 RESID 33 (V): HA 4.102 4.102 3.693 0.409 RESID 33 (V): C 175.474 175.474 178.182 -2.708 RESID 33 (V): CA 62.618 62.618 66.129 -3.511 RESID 33 (V): CB 32.807 32.807 31.590 1.217 RESID 33 (V): H 7.647 7.647 7.733 -0.086 RESID 34 (L): N 121.923 121.923 119.780 2.143 RESID 34 (L): HA 4.264 4.264 3.894 0.370 RESID 34 (L): C 176.502 176.502 178.046 -1.544 RESID 34 (L): CA 55.303 55.303 57.936 -2.633 RESID 34 (L): CB 42.665 42.665 42.256 0.409 RESID 34 (L): H 7.876 7.876 7.758 0.118 RESID 35 (F): N 118.600 118.600 116.949 1.651 RESID 35 (F): HA 4.595 4.595 4.592 0.003 RESID 35 (F): C 175.009 175.009 174.722 0.287 RESID 35 (F): CA 57.958 57.958 56.707 1.251 RESID 35 (F): CB 39.289 39.289 38.372 0.917 RESID 35 (F): H 7.788 7.788 7.753 0.035 RESID 36 (I): N 119.235 119.235 121.130 -1.895 RESID 36 (I): HA 4.106 4.106 3.716 0.390 RESID 36 (I): C 174.800 174.800 175.769 -0.969 RESID 36 (I): CA 60.816 60.816 61.211 -0.395 RESID 36 (I): CB 38.959 38.959 34.698 4.261 RESID 36 (I): H 7.489 7.489 7.996 -0.507 RESID 37 (A): N 126.894 126.894 126.776 0.118 RESID 37 (A): HA 4.523 4.523 4.249 0.274 RESID 37 (A): CA 50.662 50.662 51.452 -0.790 RESID 37 (A): CB 18.385 18.385 18.819 -0.434 RESID 37 (A): H 7.923 7.923 8.149 -0.227 RESID 38 (P): HA 4.406 4.406 4.229 0.177 RESID 38 (P): C 176.806 176.806 176.297 0.509 RESID 38 (P): CA 62.982 62.982 63.704 -0.722 RESID 38 (P): CB 31.849 31.849 31.848 0.001 RESID 39 (R): N 119.994 119.994 123.547 -3.553 RESID 39 (R): HA 4.300 4.300 4.435 -0.135 RESID 39 (R): C 175.960 175.960 175.425 0.535 RESID 39 (R): CA 55.808 55.808 56.112 -0.304 RESID 39 (R): CB 31.008 31.008 31.211 -0.203 RESID 39 (R): H 8.088 8.088 8.388 -0.300 RESID 40 (E): N 122.023 122.023 125.078 -3.055 RESID 40 (E): HA 4.592 4.592 4.749 -0.157 RESID 40 (E): CA 54.111 54.111 53.263 0.848 RESID 40 (E): CB 29.669 29.669 30.396 -0.727 RESID 40 (E): H 8.179 8.179 8.500 -0.321 RESID 41 (P): HA 4.395 4.395 4.195 0.200 RESID 41 (P): C 177.650 177.650 178.356 -0.706 RESID 41 (P): CA 63.721 63.721 63.548 0.173 RESID 41 (P): CB 31.794 31.794 32.233 -0.439 RESID 42 (G): N 108.968 108.968 106.290 2.678 RESID 42 (G): C 173.943 173.943 174.146 -0.203 RESID 42 (G): CA 45.307 45.307 45.578 -0.271 RESID 42 (G): H 8.387 8.387 8.661 -0.274 RESID 43 (A): N 123.557 123.557 123.074 0.483 RESID 43 (A): HA 4.320 4.320 4.347 -0.027 RESID 43 (A): C 177.613 177.613 176.812 0.801 RESID 43 (A): CA 52.536 52.536 51.841 0.695 RESID 43 (A): CB 19.258 19.258 20.199 -0.941 RESID 43 (A): H 7.963 7.963 7.947 0.016 RESID 44 (V): N 118.502 118.502 118.492 0.010 RESID 44 (V): HA 4.105 4.105 3.605 0.500 RESID 44 (V): C 175.735 175.735 175.985 -0.250 RESID 44 (V): CA 62.019 62.019 62.973 -0.954 RESID 44 (V): CB 32.901 32.901 30.518 2.383 RESID 44 (V): H 7.940 7.940 8.049 -0.109 RESID 45 (S): N 119.252 119.252 116.980 2.272 RESID 45 (S): HA 4.438 4.438 3.824 0.614 RESID 45 (S): C 172.924 172.924 173.902 -0.978 RESID 45 (S): CA 57.844 57.844 59.346 -1.502 RESID 45 (S): CB 64.261 64.261 63.023 1.238 RESID 45 (S): H 8.082 8.082 8.432 -0.350 N HA C CA CB H RESID 3 (K): -1.894 0.255 -1.821 -1.917 -0.259 -0.373 RESID 4 (E): -1.450 -0.114 -1.551 -0.087 -0.309 -0.031 RESID 5 (L): 0.528 0.094 -0.473 -0.765 0.863 -0.074 RESID 6 (E): 0.818 -0.068 -2.121 -0.328 -1.017 0.003 RESID 7 (L): -1.666 0.142 0.606 -0.390 -0.110 0.112 RESID 8 (I): 1.174 0.119 -1.516 -0.506 0.360 0.380 RESID 9 (T): -0.699 0.206 -0.294 0.220 ----- 0.173 RESID 10 (L): -2.046 -0.078 -0.453 -0.133 0.424 -0.193 RESID 11 (T): -1.873 0.124 -0.518 0.297 ----- 0.041 RESID 12 (V): -0.882 -0.195 -0.387 0.575 0.485 0.321 RESID 13 (G): -1.968 ----- -1.275 0.561 ----- 0.367 RESID 14 (F): -2.913 -0.005 0.132 1.120 -0.149 0.223 RESID 15 (G): -0.869 ----- -1.361 0.358 ----- 0.269 RESID 16 (I): -2.393 -0.132 1.268 0.644 -0.943 0.970 RESID 17 (L): 1.174 -0.088 -0.777 0.529 -0.500 -0.009 RESID 18 (I): -1.354 0.197 0.209 -0.966 -0.986 0.914 RESID 19 (F): -0.327 0.176 -0.435 -0.559 0.341 0.787 RESID 20 (S): -0.411 -0.055 0.363 1.905 ----- 0.108 RESID 21 (L): 1.045 -0.095 0.029 0.452 -0.115 0.237 RESID 22 (I): 0.552 -0.015 0.344 0.430 0.542 -0.314 RESID 23 (V): -1.380 -0.410 -0.449 0.926 0.027 0.821 RESID 24 (T): -2.290 0.191 0.148 1.223 ----- 0.068 RESID 25 (Y): -1.271 -0.131 0.762 0.055 0.333 -0.147 RESID 26 (C): -1.031 0.054 -0.237 -0.367 -0.300 0.459 RESID 27 (I): -2.046 0.195 -0.336 -0.517 0.737 0.492 RESID 28 (N): -0.929 0.186 -1.179 -0.311 1.130 -0.214 RESID 29 (A): -2.270 0.295 -1.059 -1.634 0.864 -0.126 RESID 30 (K): -1.962 0.331 -2.552 -3.303 -0.154 -0.333 RESID 31 (A): -0.198 0.076 -2.516 -1.867 1.247 -0.264 RESID 32 (D): -2.128 0.185 -2.615 -2.860 -0.027 -0.137 RESID 33 (V): -2.743 0.409 -2.708 -3.511 1.217 -0.086 RESID 34 (L): 2.143 0.370 -1.544 -2.633 0.409 0.118 RESID 35 (F): 1.651 0.003 0.287 1.251 0.917 0.035 RESID 36 (I): -1.895 0.390 -0.969 -0.395 4.261 -0.507 RESID 37 (A): 0.118 0.274 ----- -0.790 -0.434 -0.227 RESID 38 (P): ----- 0.177 0.509 -0.722 0.001 ----- RESID 39 (R): -3.553 -0.135 0.535 -0.304 -0.203 -0.300 RESID 40 (E): -3.055 -0.157 ----- 0.848 -0.727 -0.321 RESID 41 (P): ----- 0.200 -0.706 0.173 -0.439 ----- RESID 42 (G): 2.678 ----- -0.203 -0.271 ----- -0.274 RESID 43 (A): 0.483 -0.027 0.801 0.695 -0.941 0.016 RESID 44 (V): 0.010 0.500 -0.250 -0.954 2.383 -0.109 RESID 45 (S): 2.272 0.614 -0.978 -1.502 1.238 -0.350 DATA CS_STAT_INFO N RMS: 1.743 ppm Count: 42 Average Difference: 0.822 +/- 1.556 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 47 Average Difference: -0.093 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 42 Average Difference: 0.632 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 44 Average Difference: 0.338 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 37 Average Difference: -0.272 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 42 Average Difference: -0.061 +/- 0.359 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 116.211 -1.573 RESID 2 (S): HA 4.435 4.435 4.133 0.302 RESID 2 (S): C 174.655 174.655 176.097 -1.442 RESID 2 (S): CA 58.287 58.287 61.167 -2.880 RESID 2 (S): CB 64.193 64.193 62.509 1.684 RESID 2 (S): H 8.068 8.068 8.733 -0.665 RESID 3 (K): N 122.754 122.754 119.975 2.779 RESID 3 (K): HA 4.206 4.206 4.078 0.128 RESID 3 (K): C 177.164 177.164 178.916 -1.752 RESID 3 (K): CA 58.053 58.053 58.937 -0.884 RESID 3 (K): CB 32.028 32.028 31.821 0.207 RESID 3 (K): H 8.368 8.368 8.417 -0.049 RESID 4 (E): N 118.462 118.462 120.362 -1.900 RESID 4 (E): HA 4.038 4.038 4.096 -0.058 RESID 4 (E): C 177.164 177.164 179.019 -1.855 RESID 4 (E): CA 59.285 59.285 59.019 0.266 RESID 4 (E): CB 28.765 28.765 29.662 -0.897 RESID 4 (E): H 8.411 8.411 8.011 0.400 RESID 5 (L): N 119.346 119.346 119.534 -0.188 RESID 5 (L): HA 4.176 4.176 4.072 0.104 RESID 5 (L): C 179.105 179.105 179.433 -0.328 RESID 5 (L): CA 57.075 57.075 57.766 -0.691 RESID 5 (L): CB 41.846 41.846 40.907 0.939 RESID 5 (L): H 7.879 7.879 7.735 0.144 RESID 6 (E): N 120.818 120.818 119.688 1.130 RESID 6 (E): HA 3.976 3.976 4.093 -0.117 RESID 6 (E): C 177.071 177.071 179.475 -2.404 RESID 6 (E): CA 59.251 59.251 59.608 -0.356 RESID 6 (E): CB 28.428 28.428 29.463 -1.035 RESID 6 (E): H 8.349 8.349 8.127 0.222 RESID 7 (L): N 118.820 118.820 120.893 -2.073 RESID 7 (L): HA 4.094 4.094 3.998 0.096 RESID 7 (L): C 179.724 179.724 179.292 0.432 RESID 7 (L): CA 58.028 58.028 58.054 -0.026 RESID 7 (L): CB 41.906 41.906 41.887 0.019 RESID 7 (L): H 8.219 8.219 7.639 0.580 RESID 8 (I): N 120.124 120.124 118.641 1.483 RESID 8 (I): HA 3.721 3.721 3.736 -0.015 RESID 8 (I): C 176.524 176.524 178.406 -1.882 RESID 8 (I): CA 65.101 65.101 64.079 1.022 RESID 8 (I): CB 38.054 38.054 36.373 1.681 RESID 8 (I): H 8.336 8.336 7.773 0.563 RESID 9 (T): N 116.052 116.052 117.358 -1.306 RESID 9 (T): HA 4.204 4.204 4.009 0.195 RESID 9 (T): C 176.094 176.094 177.005 -0.911 RESID 9 (T): CA 67.399 67.399 66.933 0.466 RESID 9 (T): H 7.900 7.900 7.697 0.203 RESID 10 (L): N 119.799 119.799 122.040 -2.241 RESID 10 (L): HA 3.975 3.975 3.969 0.006 RESID 10 (L): C 177.752 177.752 178.947 -1.195 RESID 10 (L): CA 58.277 58.277 58.340 -0.063 RESID 10 (L): CB 42.380 42.380 41.857 0.523 RESID 10 (L): H 8.045 8.045 8.543 -0.498 RESID 11 (T): N 114.472 114.472 115.785 -1.313 RESID 11 (T): HA 4.200 4.200 4.071 0.129 RESID 11 (T): C 176.296 176.296 176.884 -0.588 RESID 11 (T): CA 68.061 68.061 67.279 0.782 RESID 11 (T): H 7.904 7.904 7.696 0.208 RESID 12 (V): N 120.338 120.338 121.283 -0.945 RESID 12 (V): HA 3.562 3.562 3.646 -0.084 RESID 12 (V): C 177.759 177.759 178.167 -0.408 RESID 12 (V): CA 66.924 66.924 67.298 -0.374 RESID 12 (V): CB 31.566 31.566 31.219 0.347 RESID 12 (V): H 8.297 8.297 8.161 0.136 RESID 13 (G): N 106.329 106.329 107.924 -1.595 RESID 13 (G): C 174.383 174.383 175.766 -1.383 RESID 13 (G): CA 47.753 47.753 47.160 0.593 RESID 13 (G): H 8.519 8.519 8.339 0.180 RESID 14 (F): N 120.488 120.488 123.450 -2.962 RESID 14 (F): HA 4.200 4.200 4.164 0.036 RESID 14 (F): C 177.591 177.591 177.413 0.178 RESID 14 (F): CA 61.622 61.622 60.514 1.108 RESID 14 (F): CB 38.916 38.916 39.054 -0.138 RESID 14 (F): H 8.641 8.641 8.131 0.510 RESID 15 (G): N 106.569 106.569 107.634 -1.065 RESID 15 (G): C 174.533 174.533 175.912 -1.379 RESID 15 (G): CA 47.632 47.632 47.348 0.284 RESID 15 (G): H 8.573 8.573 8.653 -0.080 RESID 16 (I): N 120.720 120.720 122.803 -2.083 RESID 16 (I): HA 3.625 3.625 3.799 -0.174 RESID 16 (I): C 178.658 178.658 177.691 0.967 RESID 16 (I): CA 65.430 65.430 64.885 0.545 RESID 16 (I): CB 37.188 37.188 37.913 -0.725 RESID 16 (I): H 8.573 8.573 7.643 0.930 RESID 17 (L): N 123.135 123.135 120.836 2.299 RESID 17 (L): HA 3.953 3.953 3.931 0.022 RESID 17 (L): C 178.226 178.226 179.153 -0.927 RESID 17 (L): CA 58.917 58.917 58.102 0.815 RESID 17 (L): CB 41.546 41.546 40.728 0.818 RESID 17 (L): H 8.191 8.191 7.926 0.265 RESID 18 (I): N 117.937 117.937 119.526 -1.589 RESID 18 (I): HA 3.563 3.563 3.413 0.150 RESID 18 (I): C 177.812 177.812 177.734 0.078 RESID 18 (I): CA 64.670 64.670 65.444 -0.774 RESID 18 (I): CB 36.512 36.512 37.546 -1.034 RESID 18 (I): H 8.455 8.455 7.495 0.960 RESID 19 (F): N 119.250 119.250 119.905 -0.655 RESID 19 (F): HA 4.097 4.097 3.956 0.141 RESID 19 (F): C 177.133 177.133 177.523 -0.390 RESID 19 (F): CA 61.902 61.902 61.136 0.766 RESID 19 (F): CB 39.280 39.280 38.903 0.377 RESID 19 (F): H 8.629 8.629 7.857 0.772 RESID 20 (S): N 114.851 114.851 115.425 -0.574 RESID 20 (S): HA 4.049 4.049 3.790 0.259 RESID 20 (S): C 177.062 177.062 176.619 0.443 RESID 20 (S): CA 63.443 63.443 61.856 1.587 RESID 20 (S): H 8.588 8.588 8.287 0.301 RESID 21 (L): N 124.926 124.926 123.590 1.336 RESID 21 (L): HA 4.022 4.022 3.960 0.062 RESID 21 (L): C 178.183 178.183 178.535 -0.352 RESID 21 (L): CA 58.331 58.331 58.042 0.289 RESID 21 (L): CB 41.771 41.771 41.870 -0.098 RESID 21 (L): H 8.194 8.194 8.014 0.180 RESID 22 (I): N 119.416 119.416 118.574 0.842 RESID 22 (I): HA 3.612 3.612 3.570 0.042 RESID 22 (I): C 178.539 178.539 178.103 0.436 RESID 22 (I): CA 65.961 65.961 65.405 0.556 RESID 22 (I): CB 37.864 37.864 37.435 0.429 RESID 22 (I): H 8.173 8.173 7.901 0.272 RESID 23 (V): N 119.631 119.631 120.219 -0.588 RESID 23 (V): HA 3.351 3.351 3.512 -0.161 RESID 23 (V): C 177.480 177.480 178.156 -0.676 RESID 23 (V): CA 67.804 67.804 66.389 1.415 RESID 23 (V): CB 31.371 31.371 30.676 0.695 RESID 23 (V): H 8.517 8.517 7.457 1.060 RESID 24 (T): N 115.196 115.196 116.726 -1.530 RESID 24 (T): HA 4.212 4.212 3.966 0.246 RESID 24 (T): C 176.559 176.559 176.402 0.157 RESID 24 (T): CA 68.061 68.061 66.881 1.180 RESID 24 (T): H 8.009 8.009 8.193 -0.184 RESID 25 (Y): N 121.989 121.989 123.483 -1.494 RESID 25 (Y): HA 4.035 4.035 4.094 -0.059 RESID 25 (Y): C 177.742 177.742 177.508 0.234 RESID 25 (Y): CA 62.488 62.488 62.438 0.049 RESID 25 (Y): CB 38.766 38.766 38.234 0.532 RESID 25 (Y): H 8.447 8.447 8.424 0.023 RESID 26 (C): N 117.031 117.031 118.409 -1.378 RESID 26 (C): HA 3.929 3.929 3.981 -0.052 RESID 26 (C): C 176.855 176.855 176.743 0.112 RESID 26 (C): CA 64.377 64.377 63.545 0.832 RESID 26 (C): CB 27.291 27.291 27.044 0.247 RESID 26 (C): H 8.456 8.456 7.849 0.607 RESID 27 (I): N 118.019 118.019 121.035 -3.016 RESID 27 (I): HA 3.725 3.725 3.406 0.319 RESID 27 (I): C 177.543 177.543 177.743 -0.200 RESID 27 (I): CA 64.655 64.655 65.845 -1.190 RESID 27 (I): CB 37.691 37.691 37.531 0.160 RESID 27 (I): H 8.460 8.460 7.883 0.577 RESID 28 (N): N 117.725 117.725 117.970 -0.245 RESID 28 (N): HA 4.466 4.466 4.281 0.185 RESID 28 (N): C 176.330 176.330 177.028 -0.698 RESID 28 (N): CA 56.054 56.054 56.314 -0.260 RESID 28 (N): CB 39.569 39.569 37.591 1.978 RESID 28 (N): H 7.933 7.933 7.792 0.141 RESID 29 (A): N 120.930 120.930 122.627 -1.697 RESID 29 (A): HA 4.125 4.125 4.110 0.015 RESID 29 (A): C 178.485 178.485 178.755 -0.270 RESID 29 (A): CA 53.646 53.646 54.380 -0.734 RESID 29 (A): CB 18.803 18.803 18.375 0.428 RESID 29 (A): H 8.116 8.116 7.280 0.836 RESID 30 (K): N 116.477 116.477 117.346 -0.869 RESID 30 (K): HA 4.293 4.293 4.134 0.159 RESID 30 (K): C 176.352 176.352 179.081 -2.729 RESID 30 (K): CA 55.901 55.901 58.587 -2.686 RESID 30 (K): CB 32.146 32.146 32.759 -0.613 RESID 30 (K): H 7.710 7.710 8.000 -0.290 RESID 31 (A): N 122.148 122.148 123.223 -1.075 RESID 31 (A): HA 4.233 4.233 4.090 0.143 RESID 31 (A): C 177.308 177.308 179.867 -2.559 RESID 31 (A): CA 53.342 53.342 55.114 -1.772 RESID 31 (A): CB 19.468 19.468 17.808 1.660 RESID 31 (A): H 7.881 7.881 8.379 -0.498 RESID 32 (D): N 117.233 117.233 117.978 -0.745 RESID 32 (D): HA 4.528 4.528 4.359 0.169 RESID 32 (D): C 176.069 176.069 177.130 -1.061 RESID 32 (D): CA 54.773 54.773 57.027 -2.254 RESID 32 (D): CB 40.220 40.220 40.291 -0.071 RESID 32 (D): H 8.251 8.251 7.887 0.364 RESID 33 (V): N 116.751 116.751 116.034 0.717 RESID 33 (V): HA 4.102 4.102 4.005 0.097 RESID 33 (V): C 175.474 175.474 176.326 -0.852 RESID 33 (V): CA 62.618 62.618 62.728 -0.110 RESID 33 (V): CB 32.807 32.807 31.696 1.111 RESID 33 (V): H 7.647 7.647 8.151 -0.504 RESID 34 (L): N 121.923 121.923 119.178 2.745 RESID 34 (L): HA 4.264 4.264 4.515 -0.251 RESID 34 (L): C 176.502 176.502 177.283 -0.781 RESID 34 (L): CA 55.303 55.303 55.202 0.101 RESID 34 (L): CB 42.665 42.665 43.407 -0.743 RESID 34 (L): H 7.876 7.876 8.044 -0.168 RESID 35 (F): N 118.600 118.600 120.943 -2.343 RESID 35 (F): HA 4.595 4.595 4.611 -0.016 RESID 35 (F): C 175.009 175.009 175.123 -0.114 RESID 35 (F): CA 57.958 57.958 56.836 1.122 RESID 35 (F): CB 39.289 39.289 37.609 1.680 RESID 35 (F): H 7.788 7.788 7.892 -0.104 RESID 36 (I): N 119.235 119.235 119.792 -0.557 RESID 36 (I): HA 4.106 4.106 3.641 0.465 RESID 36 (I): C 174.800 174.800 175.344 -0.544 RESID 36 (I): CA 60.816 60.816 61.626 -0.810 RESID 36 (I): CB 38.959 38.959 36.019 2.941 RESID 36 (I): H 7.489 7.489 8.035 -0.546 RESID 37 (A): N 126.894 126.894 122.077 4.817 RESID 37 (A): HA 4.523 4.523 4.178 0.345 RESID 37 (A): CA 50.662 50.662 52.181 -1.519 RESID 37 (A): CB 18.385 18.385 19.007 -0.622 RESID 37 (A): H 7.923 7.923 7.996 -0.073 RESID 38 (P): HA 4.406 4.406 4.410 -0.004 RESID 38 (P): C 176.806 176.806 176.627 0.179 RESID 38 (P): CA 62.982 62.982 63.953 -0.971 RESID 38 (P): CB 31.849 31.849 32.416 -0.567 RESID 39 (R): N 119.994 119.994 119.406 0.588 RESID 39 (R): HA 4.300 4.300 4.526 -0.226 RESID 39 (R): C 175.960 175.960 175.256 0.704 RESID 39 (R): CA 55.808 55.808 54.975 0.833 RESID 39 (R): CB 31.008 31.008 31.601 -0.593 RESID 39 (R): H 8.088 8.088 7.912 0.176 RESID 40 (E): N 122.023 122.023 121.643 0.380 RESID 40 (E): HA 4.592 4.592 4.290 0.302 RESID 40 (E): CA 54.111 54.111 56.014 -1.903 RESID 40 (E): CB 29.669 29.669 29.741 -0.072 RESID 40 (E): H 8.179 8.179 8.500 -0.321 RESID 41 (P): HA 4.395 4.395 4.337 0.058 RESID 41 (P): C 177.650 177.650 176.455 1.195 RESID 41 (P): CA 63.721 63.721 63.040 0.681 RESID 41 (P): CB 31.794 31.794 30.663 1.131 RESID 42 (G): N 108.968 108.968 107.355 1.613 RESID 42 (G): C 173.943 173.943 173.855 0.088 RESID 42 (G): CA 45.307 45.307 44.585 0.722 RESID 42 (G): H 8.387 8.387 7.878 0.509 RESID 43 (A): N 123.557 123.557 123.065 0.492 RESID 43 (A): HA 4.320 4.320 4.712 -0.392 RESID 43 (A): C 177.613 177.613 177.113 0.500 RESID 43 (A): CA 52.536 52.536 51.468 1.068 RESID 43 (A): CB 19.258 19.258 20.359 -1.101 RESID 43 (A): H 7.963 7.963 7.818 0.145 RESID 44 (V): N 118.502 118.502 123.184 -4.682 RESID 44 (V): HA 4.105 4.105 4.308 -0.203 RESID 44 (V): C 175.735 175.735 176.326 -0.591 RESID 44 (V): CA 62.019 62.019 62.054 -0.035 RESID 44 (V): CB 32.901 32.901 32.434 0.467 RESID 44 (V): H 7.940 7.940 8.444 -0.504 RESID 45 (S): N 119.252 119.252 124.963 -5.711 RESID 45 (S): HA 4.438 4.438 4.694 -0.256 RESID 45 (S): C 172.924 172.924 173.663 -0.739 RESID 45 (S): CA 57.844 57.844 57.768 0.076 RESID 45 (S): CB 64.261 64.261 61.745 2.516 RESID 45 (S): H 8.082 8.082 8.902 -0.820 N HA C CA CB H RESID 3 (K): 2.779 0.128 -1.752 -0.884 0.207 -0.049 RESID 4 (E): -1.900 -0.058 -1.855 0.266 -0.897 0.400 RESID 5 (L): -0.188 0.104 -0.328 -0.691 0.939 0.144 RESID 6 (E): 1.130 -0.117 -2.404 -0.356 -1.035 0.222 RESID 7 (L): -2.073 0.096 0.432 -0.026 0.019 0.580 RESID 8 (I): 1.483 -0.015 -1.882 1.022 1.681 0.563 RESID 9 (T): -1.306 0.195 -0.911 0.466 ----- 0.203 RESID 10 (L): -2.241 0.006 -1.195 -0.063 0.523 -0.498 RESID 11 (T): -1.313 0.129 -0.588 0.782 ----- 0.208 RESID 12 (V): -0.945 -0.084 -0.408 -0.374 0.347 0.136 RESID 13 (G): -1.595 ----- -1.383 0.593 ----- 0.180 RESID 14 (F): -2.962 0.036 0.178 1.108 -0.138 0.510 RESID 15 (G): -1.065 ----- -1.379 0.284 ----- -0.080 RESID 16 (I): -2.083 -0.174 0.967 0.545 -0.725 0.930 RESID 17 (L): 2.299 0.022 -0.927 0.815 0.818 0.265 RESID 18 (I): -1.589 0.150 0.078 -0.774 -1.034 0.960 RESID 19 (F): -0.655 0.141 -0.390 0.766 0.377 0.772 RESID 20 (S): -0.574 0.259 0.443 1.587 ----- 0.301 RESID 21 (L): 1.336 0.062 -0.352 0.289 -0.098 0.180 RESID 22 (I): 0.842 0.042 0.436 0.556 0.429 0.272 RESID 23 (V): -0.588 -0.161 -0.676 1.415 0.695 1.060 RESID 24 (T): -1.530 0.246 0.157 1.180 ----- -0.184 RESID 25 (Y): -1.494 -0.059 0.234 0.049 0.532 0.023 RESID 26 (C): -1.378 -0.052 0.112 0.832 0.247 0.607 RESID 27 (I): -3.016 0.319 -0.200 -1.190 0.160 0.577 RESID 28 (N): -0.245 0.185 -0.698 -0.260 1.978 0.141 RESID 29 (A): -1.697 0.015 -0.270 -0.734 0.428 0.836 RESID 30 (K): -0.869 0.159 -2.729 -2.686 -0.613 -0.290 RESID 31 (A): -1.075 0.143 -2.559 -1.772 1.660 -0.498 RESID 32 (D): -0.745 0.169 -1.061 -2.254 -0.071 0.364 RESID 33 (V): 0.717 0.097 -0.852 -0.110 1.111 -0.504 RESID 34 (L): 2.745 -0.251 -0.781 0.101 -0.743 -0.168 RESID 35 (F): -2.343 -0.016 -0.114 1.122 1.680 -0.104 RESID 36 (I): -0.557 0.465 -0.544 -0.810 2.941 -0.546 RESID 37 (A): 4.817 0.345 ----- -1.519 -0.622 -0.073 RESID 38 (P): ----- -0.004 0.179 -0.971 -0.567 ----- RESID 39 (R): 0.588 -0.226 0.704 0.833 -0.593 0.176 RESID 40 (E): 0.380 0.302 ----- -1.903 -0.072 -0.321 RESID 41 (P): ----- 0.058 1.195 0.681 1.131 ----- RESID 42 (G): 1.613 ----- 0.088 0.722 ----- 0.509 RESID 43 (A): 0.492 -0.392 0.500 1.068 -1.101 0.145 RESID 44 (V): -4.682 -0.203 -0.591 -0.035 0.467 -0.504 RESID 45 (S): -5.711 -0.256 -0.739 0.076 2.516 -0.820 DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 42 Average Difference: 0.637 +/- 1.963 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 47 Average Difference: -0.053 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 42 Average Difference: 0.555 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 44 Average Difference: 0.071 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 37 Average Difference: -0.385 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 42 Average Difference: -0.142 +/- 0.462 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 114.638 114.638 118.492 -3.854 RESID 2 (S): HA 4.435 4.435 4.120 0.315 RESID 2 (S): C 174.655 174.655 176.148 -1.493 RESID 2 (S): CA 58.287 58.287 59.316 -1.029 RESID 2 (S): CB 64.193 64.193 63.234 0.959 RESID 2 (S): H 8.068 8.068 8.818 -0.750 RESID 3 (K): N 122.754 122.754 121.500 1.254 RESID 3 (K): HA 4.206 4.206 3.976 0.230 RESID 3 (K): C 177.164 177.164 178.355 -1.191 RESID 3 (K): CA 58.053 58.053 59.541 -1.488 RESID 3 (K): CB 32.028 32.028 32.322 -0.294 RESID 3 (K): H 8.368 8.368 8.322 0.046 RESID 4 (E): N 118.462 118.462 119.308 -0.846 RESID 4 (E): HA 4.038 4.038 4.040 -0.002 RESID 4 (E): C 177.164 177.164 178.815 -1.651 RESID 4 (E): CA 59.285 59.285 59.433 -0.148 RESID 4 (E): CB 28.765 28.765 29.484 -0.719 RESID 4 (E): H 8.411 8.411 7.740 0.671 RESID 5 (L): N 119.346 119.346 119.686 -0.340 RESID 5 (L): HA 4.176 4.176 3.947 0.229 RESID 5 (L): C 179.105 179.105 178.887 0.218 RESID 5 (L): CA 57.075 57.075 58.132 -1.057 RESID 5 (L): CB 41.846 41.846 41.544 0.302 RESID 5 (L): H 7.879 7.879 8.113 -0.234 RESID 6 (E): N 120.818 120.818 120.099 0.719 RESID 6 (E): HA 3.976 3.976 3.916 0.060 RESID 6 (E): C 177.071 177.071 179.023 -1.952 RESID 6 (E): CA 59.251 59.251 59.887 -0.636 RESID 6 (E): CB 28.428 28.428 29.789 -1.361 RESID 6 (E): H 8.349 8.349 7.901 0.448 RESID 7 (L): N 118.820 118.820 120.042 -1.222 RESID 7 (L): HA 4.094 4.094 3.987 0.107 RESID 7 (L): C 179.724 179.724 179.302 0.422 RESID 7 (L): CA 58.028 58.028 58.054 -0.026 RESID 7 (L): CB 41.906 41.906 42.023 -0.117 RESID 7 (L): H 8.219 8.219 7.688 0.531 RESID 8 (I): N 120.124 120.124 119.976 0.148 RESID 8 (I): HA 3.721 3.721 3.543 0.178 RESID 8 (I): C 176.524 176.524 178.032 -1.508 RESID 8 (I): CA 65.101 65.101 65.868 -0.767 RESID 8 (I): CB 38.054 38.054 37.609 0.445 RESID 8 (I): H 8.336 8.336 8.340 -0.004 RESID 9 (T): N 116.052 116.052 116.614 -0.562 RESID 9 (T): HA 4.204 4.204 3.952 0.252 RESID 9 (T): C 176.094 176.094 176.780 -0.686 RESID 9 (T): CA 67.399 67.399 67.171 0.228 RESID 9 (T): H 7.900 7.900 8.143 -0.243 RESID 10 (L): N 119.799 119.799 122.225 -2.426 RESID 10 (L): HA 3.975 3.975 3.941 0.034 RESID 10 (L): C 177.752 177.752 178.492 -0.740 RESID 10 (L): CA 58.277 58.277 58.471 -0.194 RESID 10 (L): CB 42.380 42.380 41.935 0.445 RESID 10 (L): H 8.045 8.045 8.306 -0.261 RESID 11 (T): N 114.472 114.472 116.387 -1.915 RESID 11 (T): HA 4.200 4.200 3.990 0.210 RESID 11 (T): C 176.296 176.296 176.701 -0.405 RESID 11 (T): CA 68.061 68.061 67.632 0.429 RESID 11 (T): H 7.904 7.904 7.897 0.007 RESID 12 (V): N 120.338 120.338 121.429 -1.091 RESID 12 (V): HA 3.562 3.562 3.619 -0.057 RESID 12 (V): C 177.759 177.759 178.228 -0.469 RESID 12 (V): CA 66.924 66.924 66.829 0.095 RESID 12 (V): CB 31.566 31.566 31.128 0.438 RESID 12 (V): H 8.297 8.297 7.837 0.460 RESID 13 (G): N 106.329 106.329 107.640 -1.311 RESID 13 (G): C 174.383 174.383 175.785 -1.402 RESID 13 (G): CA 47.753 47.753 47.234 0.519 RESID 13 (G): H 8.519 8.519 8.242 0.277 RESID 14 (F): N 120.488 120.488 123.574 -3.086 RESID 14 (F): HA 4.200 4.200 4.171 0.029 RESID 14 (F): C 177.591 177.591 177.527 0.064 RESID 14 (F): CA 61.622 61.622 60.449 1.173 RESID 14 (F): CB 38.916 38.916 39.027 -0.111 RESID 14 (F): H 8.641 8.641 8.834 -0.193 RESID 15 (G): N 106.569 106.569 107.529 -0.960 RESID 15 (G): C 174.533 174.533 175.948 -1.415 RESID 15 (G): CA 47.632 47.632 47.356 0.276 RESID 15 (G): H 8.573 8.573 8.752 -0.179 RESID 16 (I): N 120.720 120.720 122.935 -2.215 RESID 16 (I): HA 3.625 3.625 3.712 -0.087 RESID 16 (I): C 178.658 178.658 177.689 0.969 RESID 16 (I): CA 65.430 65.430 64.846 0.584 RESID 16 (I): CB 37.188 37.188 38.040 -0.852 RESID 16 (I): H 8.573 8.573 7.680 0.893 RESID 17 (L): N 123.135 123.135 120.857 2.278 RESID 17 (L): HA 3.953 3.953 3.916 0.037 RESID 17 (L): C 178.226 178.226 178.846 -0.620 RESID 17 (L): CA 58.917 58.917 58.739 0.178 RESID 17 (L): CB 41.546 41.546 41.440 0.106 RESID 17 (L): H 8.191 8.191 8.171 0.020 RESID 18 (I): N 117.937 117.937 119.431 -1.494 RESID 18 (I): HA 3.563 3.563 3.345 0.218 RESID 18 (I): C 177.812 177.812 177.793 0.019 RESID 18 (I): CA 64.670 64.670 65.629 -0.959 RESID 18 (I): CB 36.512 36.512 37.576 -1.064 RESID 18 (I): H 8.455 8.455 7.753 0.702 RESID 19 (F): N 119.250 119.250 119.191 0.059 RESID 19 (F): HA 4.097 4.097 3.974 0.123 RESID 19 (F): C 177.133 177.133 177.927 -0.794 RESID 19 (F): CA 61.902 61.902 62.176 -0.274 RESID 19 (F): CB 39.280 39.280 39.021 0.259 RESID 19 (F): H 8.629 8.629 7.819 0.810 RESID 20 (S): N 114.851 114.851 115.902 -1.051 RESID 20 (S): HA 4.049 4.049 4.211 -0.162 RESID 20 (S): C 177.062 177.062 176.657 0.405 RESID 20 (S): CA 63.443 63.443 62.067 1.376 RESID 20 (S): H 8.588 8.588 8.455 0.133 RESID 21 (L): N 124.926 124.926 123.756 1.170 RESID 21 (L): HA 4.022 4.022 4.025 -0.003 RESID 21 (L): C 178.183 178.183 178.419 -0.236 RESID 21 (L): CA 58.331 58.331 58.474 -0.143 RESID 21 (L): CB 41.771 41.771 42.078 -0.307 RESID 21 (L): H 8.194 8.194 8.171 0.023 RESID 22 (I): N 119.416 119.416 118.556 0.860 RESID 22 (I): HA 3.612 3.612 3.622 -0.010 RESID 22 (I): C 178.539 178.539 178.124 0.415 RESID 22 (I): CA 65.961 65.961 65.429 0.532 RESID 22 (I): CB 37.864 37.864 37.449 0.415 RESID 22 (I): H 8.173 8.173 7.667 0.506 RESID 23 (V): N 119.631 119.631 121.033 -1.402 RESID 23 (V): HA 3.351 3.351 3.695 -0.344 RESID 23 (V): C 177.480 177.480 178.279 -0.799 RESID 23 (V): CA 67.804 67.804 67.136 0.668 RESID 23 (V): CB 31.371 31.371 31.163 0.208 RESID 23 (V): H 8.517 8.517 7.633 0.884 RESID 24 (T): N 115.196 115.196 116.959 -1.763 RESID 24 (T): HA 4.212 4.212 4.030 0.182 RESID 24 (T): C 176.559 176.559 176.329 0.230 RESID 24 (T): CA 68.061 68.061 66.749 1.312 RESID 24 (T): H 8.009 8.009 8.452 -0.443 RESID 25 (Y): N 121.989 121.989 123.775 -1.786 RESID 25 (Y): HA 4.035 4.035 4.157 -0.122 RESID 25 (Y): C 177.742 177.742 177.036 0.706 RESID 25 (Y): CA 62.488 62.488 62.181 0.307 RESID 25 (Y): CB 38.766 38.766 38.323 0.443 RESID 25 (Y): H 8.447 8.447 8.261 0.186 RESID 26 (C): N 117.031 117.031 118.611 -1.580 RESID 26 (C): HA 3.929 3.929 4.019 -0.090 RESID 26 (C): C 176.855 176.855 177.080 -0.225 RESID 26 (C): CA 64.377 64.377 63.671 0.706 RESID 26 (C): CB 27.291 27.291 26.629 0.662 RESID 26 (C): H 8.456 8.456 7.990 0.466 RESID 27 (I): N 118.019 118.019 120.747 -2.728 RESID 27 (I): HA 3.725 3.725 3.481 0.244 RESID 27 (I): C 177.543 177.543 177.776 -0.233 RESID 27 (I): CA 64.655 64.655 65.875 -1.220 RESID 27 (I): CB 37.691 37.691 37.689 0.002 RESID 27 (I): H 8.460 8.460 7.839 0.621 RESID 28 (N): N 117.725 117.725 118.236 -0.511 RESID 28 (N): HA 4.466 4.466 4.316 0.150 RESID 28 (N): C 176.330 176.330 177.433 -1.103 RESID 28 (N): CA 56.054 56.054 56.309 -0.255 RESID 28 (N): CB 39.569 39.569 37.742 1.827 RESID 28 (N): H 7.933 7.933 8.063 -0.130 RESID 29 (A): N 120.930 120.930 123.803 -2.873 RESID 29 (A): HA 4.125 4.125 3.751 0.374 RESID 29 (A): C 178.485 178.485 179.176 -0.691 RESID 29 (A): CA 53.646 53.646 55.063 -1.417 RESID 29 (A): CB 18.803 18.803 18.244 0.559 RESID 29 (A): H 8.116 8.116 8.049 0.067 RESID 30 (K): N 116.477 116.477 118.971 -2.494 RESID 30 (K): HA 4.293 4.293 3.886 0.407 RESID 30 (K): C 176.352 176.352 178.779 -2.427 RESID 30 (K): CA 55.901 55.901 59.468 -3.567 RESID 30 (K): CB 32.146 32.146 32.377 -0.231 RESID 30 (K): H 7.710 7.710 7.777 -0.067 RESID 31 (A): N 122.148 122.148 122.291 -0.143 RESID 31 (A): HA 4.233 4.233 4.080 0.153 RESID 31 (A): C 177.308 177.308 179.674 -2.366 RESID 31 (A): CA 53.342 53.342 55.337 -1.994 RESID 31 (A): CB 19.468 19.468 18.097 1.371 RESID 31 (A): H 7.881 7.881 7.972 -0.091 RESID 32 (D): N 117.233 117.233 119.425 -2.192 RESID 32 (D): HA 4.528 4.528 4.357 0.171 RESID 32 (D): C 176.069 176.069 178.837 -2.768 RESID 32 (D): CA 54.773 54.773 58.000 -3.227 RESID 32 (D): CB 40.220 40.220 40.315 -0.095 RESID 32 (D): H 8.251 8.251 8.001 0.250 RESID 33 (V): N 116.751 116.751 119.920 -3.169 RESID 33 (V): HA 4.102 4.102 3.623 0.479 RESID 33 (V): C 175.474 175.474 177.921 -2.447 RESID 33 (V): CA 62.618 62.618 66.183 -3.565 RESID 33 (V): CB 32.807 32.807 31.881 0.926 RESID 33 (V): H 7.647 7.647 7.558 0.089 RESID 34 (L): N 121.923 121.923 120.207 1.716 RESID 34 (L): HA 4.264 4.264 3.785 0.479 RESID 34 (L): C 176.502 176.502 177.270 -0.768 RESID 34 (L): CA 55.303 55.303 57.728 -2.425 RESID 34 (L): CB 42.665 42.665 42.159 0.506 RESID 34 (L): H 7.876 7.876 8.002 -0.126 RESID 35 (F): N 118.600 118.600 116.171 2.429 RESID 35 (F): HA 4.595 4.595 4.625 -0.030 RESID 35 (F): C 175.009 175.009 175.438 -0.429 RESID 35 (F): CA 57.958 57.958 56.735 1.223 RESID 35 (F): CB 39.289 39.289 39.451 -0.162 RESID 35 (F): H 7.788 7.788 7.546 0.242 RESID 36 (I): N 119.235 119.235 122.205 -2.970 RESID 36 (I): HA 4.106 4.106 3.797 0.309 RESID 36 (I): C 174.800 174.800 175.620 -0.820 RESID 36 (I): CA 60.816 60.816 61.962 -1.147 RESID 36 (I): CB 38.959 38.959 35.165 3.794 RESID 36 (I): H 7.489 7.489 8.035 -0.546 RESID 37 (A): N 126.894 126.894 130.184 -3.290 RESID 37 (A): HA 4.523 4.523 4.881 -0.358 RESID 37 (A): CA 50.662 50.662 49.965 0.697 RESID 37 (A): CB 18.385 18.385 20.008 -1.623 RESID 37 (A): H 7.923 7.923 8.500 -0.577 RESID 38 (P): HA 4.406 4.406 4.487 -0.081 RESID 38 (P): C 176.806 176.806 175.683 1.123 RESID 38 (P): CA 62.982 62.982 62.895 0.087 RESID 38 (P): CB 31.849 31.849 32.389 -0.540 RESID 39 (R): N 119.994 119.994 116.065 3.929 RESID 39 (R): HA 4.300 4.300 4.897 -0.597 RESID 39 (R): C 175.960 175.960 176.636 -0.676 RESID 39 (R): CA 55.808 55.808 54.267 1.541 RESID 39 (R): CB 31.008 31.008 32.077 -1.069 RESID 39 (R): H 8.088 8.088 7.876 0.212 RESID 40 (E): N 122.023 122.023 121.127 0.896 RESID 40 (E): HA 4.592 4.592 4.272 0.320 RESID 40 (E): CA 54.111 54.111 55.954 -1.843 RESID 40 (E): CB 29.669 29.669 29.747 -0.078 RESID 40 (E): H 8.179 8.179 8.736 -0.557 RESID 41 (P): HA 4.395 4.395 4.264 0.131 RESID 41 (P): C 177.650 177.650 176.776 0.874 RESID 41 (P): CA 63.721 63.721 64.140 -0.419 RESID 41 (P): CB 31.794 31.794 31.039 0.755 RESID 42 (G): N 108.968 108.968 112.113 -3.145 RESID 42 (G): C 173.943 173.943 175.465 -1.522 RESID 42 (G): CA 45.307 45.307 45.545 -0.238 RESID 42 (G): H 8.387 8.387 8.207 0.180 RESID 43 (A): N 123.557 123.557 122.896 0.661 RESID 43 (A): HA 4.320 4.320 4.165 0.155 RESID 43 (A): C 177.613 177.613 178.695 -1.082 RESID 43 (A): CA 52.536 52.536 55.073 -2.537 RESID 43 (A): CB 19.258 19.258 18.935 0.323 RESID 43 (A): H 7.963 7.963 7.843 0.120 RESID 44 (V): N 118.502 118.502 117.966 0.536 RESID 44 (V): HA 4.105 4.105 3.818 0.287 RESID 44 (V): C 175.735 175.735 177.623 -1.888 RESID 44 (V): CA 62.019 62.019 64.922 -2.903 RESID 44 (V): CB 32.901 32.901 31.867 1.034 RESID 44 (V): H 7.940 7.940 8.380 -0.440 RESID 45 (S): N 119.252 119.252 115.040 4.212 RESID 45 (S): HA 4.438 4.438 4.258 0.180 RESID 45 (S): C 172.924 172.924 175.095 -2.171 RESID 45 (S): CA 57.844 57.844 60.518 -2.674 RESID 45 (S): CB 64.261 64.261 63.317 0.944 RESID 45 (S): H 8.082 8.082 7.474 0.608 N HA C CA CB H RESID 3 (K): 1.254 0.230 -1.191 -1.488 -0.294 0.046 RESID 4 (E): -0.846 -0.002 -1.651 -0.148 -0.719 0.671 RESID 5 (L): -0.340 0.229 0.218 -1.057 0.302 -0.234 RESID 6 (E): 0.719 0.060 -1.952 -0.636 -1.361 0.448 RESID 7 (L): -1.222 0.107 0.422 -0.026 -0.117 0.531 RESID 8 (I): 0.148 0.178 -1.508 -0.767 0.445 -0.004 RESID 9 (T): -0.562 0.252 -0.686 0.228 ----- -0.243 RESID 10 (L): -2.426 0.034 -0.740 -0.194 0.445 -0.261 RESID 11 (T): -1.915 0.210 -0.405 0.429 ----- 0.007 RESID 12 (V): -1.091 -0.057 -0.469 0.095 0.438 0.460 RESID 13 (G): -1.311 ----- -1.402 0.519 ----- 0.277 RESID 14 (F): -3.086 0.029 0.064 1.173 -0.111 -0.193 RESID 15 (G): -0.960 ----- -1.415 0.276 ----- -0.179 RESID 16 (I): -2.215 -0.087 0.969 0.584 -0.852 0.893 RESID 17 (L): 2.278 0.037 -0.620 0.178 0.106 0.020 RESID 18 (I): -1.494 0.218 0.019 -0.959 -1.064 0.702 RESID 19 (F): 0.059 0.123 -0.794 -0.274 0.259 0.810 RESID 20 (S): -1.051 -0.162 0.405 1.376 ----- 0.133 RESID 21 (L): 1.170 -0.003 -0.236 -0.143 -0.307 0.023 RESID 22 (I): 0.860 -0.010 0.415 0.532 0.415 0.506 RESID 23 (V): -1.402 -0.344 -0.799 0.668 0.208 0.884 RESID 24 (T): -1.763 0.182 0.230 1.312 ----- -0.443 RESID 25 (Y): -1.786 -0.122 0.706 0.307 0.443 0.186 RESID 26 (C): -1.580 -0.090 -0.225 0.706 0.662 0.466 RESID 27 (I): -2.728 0.244 -0.233 -1.220 0.002 0.621 RESID 28 (N): -0.511 0.150 -1.103 -0.255 1.827 -0.130 RESID 29 (A): -2.873 0.374 -0.691 -1.417 0.559 0.067 RESID 30 (K): -2.494 0.407 -2.427 -3.567 -0.231 -0.067 RESID 31 (A): -0.143 0.153 -2.366 -1.994 1.371 -0.091 RESID 32 (D): -2.192 0.171 -2.768 -3.227 -0.095 0.250 RESID 33 (V): -3.169 0.479 -2.447 -3.565 0.926 0.089 RESID 34 (L): 1.716 0.479 -0.768 -2.425 0.506 -0.126 RESID 35 (F): 2.429 -0.030 -0.429 1.223 -0.162 0.242 RESID 36 (I): -2.970 0.309 -0.820 -1.147 3.794 -0.546 RESID 37 (A): -3.290 -0.358 ----- 0.697 -1.623 -0.577 RESID 38 (P): ----- -0.081 1.123 0.087 -0.540 ----- RESID 39 (R): 3.929 -0.597 -0.676 1.541 -1.069 0.212 RESID 40 (E): 0.896 0.320 ----- -1.843 -0.078 -0.557 RESID 41 (P): ----- 0.131 0.874 -0.419 0.755 ----- RESID 42 (G): -3.145 ----- -1.522 -0.238 ----- 0.180 RESID 43 (A): 0.661 0.155 -1.082 -2.537 0.323 0.120 RESID 44 (V): 0.536 0.287 -1.888 -2.903 1.034 -0.440 RESID 45 (S): 4.212 0.180 -2.171 -2.674 0.944 0.608 DATA CS_STAT_INFO N RMS: 2.064 ppm Count: 42 Average Difference: 0.751 +/- 1.946 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 47 Average Difference: -0.094 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 42 Average Difference: 0.751 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 44 Average Difference: 0.550 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 37 Average Difference: -0.219 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 42 Average Difference: -0.110 +/- 0.417 ppm