For BMRB entry 25037: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.586 -0.030 RESID 0 (P): CA 63.199 63.199 62.471 0.728 RESID 0 (P): CB 32.310 32.310 30.888 1.422 RESID 1 (M): N 122.140 122.140 122.261 -0.121 RESID 1 (M): HA 4.507 4.507 4.202 0.305 RESID 1 (M): CB 34.854 34.854 32.886 1.968 RESID 1 (M): H 8.665 8.665 7.975 0.690 RESID 2 (N): N 121.514 121.514 120.338 1.176 RESID 2 (N): HA 4.807 4.807 4.815 -0.008 RESID 2 (N): CB 39.205 39.205 39.917 -0.712 RESID 2 (N): H 8.927 8.927 8.598 0.329 RESID 3 (I): N 123.748 123.748 122.360 1.388 RESID 3 (I): HA 3.959 3.959 3.820 0.139 RESID 3 (I): CA 65.293 65.293 64.991 0.302 RESID 3 (I): CB 38.104 38.104 37.738 0.366 RESID 3 (I): H 8.721 8.721 8.667 0.054 RESID 4 (S): N 115.783 115.783 115.680 0.103 RESID 4 (S): HA 4.147 4.147 3.990 0.157 RESID 4 (S): CA 61.528 61.528 61.751 -0.223 RESID 4 (S): CB 62.284 62.284 62.586 -0.302 RESID 4 (S): H 8.386 8.386 8.481 -0.095 RESID 5 (D): N 122.493 122.493 122.587 -0.094 RESID 5 (D): HA 4.623 4.623 4.461 0.162 RESID 5 (D): CB 40.842 40.842 40.790 0.052 RESID 5 (D): H 7.855 7.855 7.766 0.089 RESID 6 (I): N 123.982 123.982 119.820 4.162 RESID 6 (I): HA 3.797 3.797 3.782 0.015 RESID 6 (I): CA 64.772 64.772 65.568 -0.796 RESID 6 (I): CB 38.324 38.324 37.988 0.336 RESID 6 (I): H 8.048 8.048 7.641 0.407 RESID 7 (R): N 118.105 118.105 119.203 -1.098 RESID 7 (R): HA 3.817 3.817 4.164 -0.347 RESID 7 (R): CA 59.732 59.732 59.311 0.421 RESID 7 (R): CB 30.047 30.047 29.376 0.671 RESID 7 (R): H 8.285 8.285 8.061 0.224 RESID 8 (A): N 118.807 118.807 120.986 -2.179 RESID 8 (A): HA 4.123 4.123 4.225 -0.102 RESID 8 (A): CA 55.093 55.093 54.589 0.504 RESID 8 (A): CB 18.553 18.553 18.176 0.377 RESID 8 (A): H 8.093 8.093 8.053 0.040 RESID 9 (G): N 107.079 107.079 107.506 -0.427 RESID 9 (G): CA 47.084 47.084 46.332 0.752 RESID 9 (G): H 8.358 8.358 7.715 0.643 RESID 10 (L): N 121.077 121.077 122.848 -1.771 RESID 10 (L): HA 4.130 4.130 3.927 0.203 RESID 10 (L): CA 57.979 57.979 57.764 0.215 RESID 10 (L): CB 42.652 42.652 41.533 1.119 RESID 10 (L): H 8.116 8.116 7.749 0.367 RESID 11 (R): N 118.227 118.227 118.114 0.113 RESID 11 (R): HA 3.803 3.803 3.977 -0.174 RESID 11 (R): CA 60.425 60.425 59.552 0.873 RESID 11 (R): CB 30.321 30.321 29.217 1.104 RESID 11 (R): H 8.472 8.472 7.990 0.482 RESID 12 (T): N 114.121 114.121 117.297 -3.176 RESID 12 (T): HA 3.965 3.965 4.014 -0.049 RESID 12 (T): CA 66.730 66.730 66.150 0.580 RESID 12 (T): CB 69.178 69.178 68.469 0.709 RESID 12 (T): H 8.180 8.180 7.526 0.654 RESID 13 (L): N 119.606 119.606 120.792 -1.186 RESID 13 (L): HA 4.100 4.100 4.038 0.062 RESID 13 (L): CA 58.068 58.068 57.947 0.121 RESID 13 (L): CB 43.019 43.019 41.762 1.257 RESID 13 (L): H 7.156 7.156 7.644 -0.488 RESID 14 (V): N 117.777 117.777 115.584 2.193 RESID 14 (V): HA 3.808 3.808 3.987 -0.179 RESID 14 (V): CA 65.464 65.464 65.078 0.386 RESID 14 (V): CB 31.895 31.895 31.106 0.789 RESID 14 (V): H 7.785 7.785 7.776 0.009 RESID 15 (E): N 123.041 123.041 121.556 1.485 RESID 15 (E): HA 4.069 4.069 4.059 0.010 RESID 15 (E): CA 57.624 57.624 59.218 -1.594 RESID 15 (E): CB 29.196 29.196 29.301 -0.105 RESID 15 (E): H 8.961 8.961 8.566 0.395 RESID 16 (N): N 114.935 114.935 114.767 0.168 RESID 16 (N): HA 4.827 4.827 4.904 -0.077 RESID 16 (N): CB 38.526 38.526 39.013 -0.487 RESID 16 (N): H 7.863 7.863 7.633 0.230 RESID 17 (E): N 113.841 113.841 115.410 -1.569 RESID 17 (E): HA 4.070 4.070 3.920 0.150 RESID 17 (E): CA 57.624 57.624 58.028 -0.404 RESID 17 (E): CB 29.144 29.144 27.504 1.640 RESID 17 (E): H 8.008 8.008 7.976 0.032 RESID 18 (E): N 117.787 117.787 116.062 1.725 RESID 18 (E): HA 4.310 4.310 4.181 0.129 RESID 18 (E): CA 58.253 58.253 58.286 -0.033 RESID 18 (E): CB 30.377 30.377 30.385 -0.008 RESID 18 (E): H 8.517 8.517 8.202 0.315 RESID 19 (T): N 110.292 110.292 110.162 0.130 RESID 19 (T): HA 4.562 4.562 4.660 -0.098 RESID 19 (T): CB 68.196 68.196 69.591 -1.395 RESID 19 (T): H 7.457 7.457 7.290 0.167 RESID 20 (T): N 109.626 109.626 112.984 -3.358 RESID 20 (T): HA 4.633 4.633 4.585 0.048 RESID 20 (T): H 8.188 8.188 8.175 0.013 RESID 21 (F): N 118.935 118.935 122.943 -4.008 RESID 21 (F): HA 4.238 4.238 4.020 0.218 RESID 21 (F): CA 60.267 60.267 62.411 -2.144 RESID 21 (F): CB 37.796 37.796 38.191 -0.395 RESID 21 (F): H 8.714 8.714 8.724 -0.010 RESID 22 (K): N 116.962 116.962 118.141 -1.179 RESID 22 (K): HA 3.881 3.881 3.963 -0.082 RESID 22 (K): CA 59.589 59.589 59.346 0.243 RESID 22 (K): CB 32.513 32.513 31.467 1.046 RESID 22 (K): H 8.234 8.234 8.376 -0.142 RESID 23 (Q): N 121.042 121.042 119.858 1.184 RESID 23 (Q): HA 3.975 3.975 4.121 -0.146 RESID 23 (Q): CA 58.974 58.974 58.236 0.738 RESID 23 (Q): CB 27.940 27.940 28.351 -0.411 RESID 23 (Q): H 7.859 7.859 7.621 0.238 RESID 24 (I): N 118.125 118.125 119.872 -1.747 RESID 24 (I): HA 2.842 2.842 2.909 -0.067 RESID 24 (I): CA 65.094 65.094 65.059 0.035 RESID 24 (I): CB 37.778 37.778 37.054 0.724 RESID 24 (I): H 7.871 7.871 8.294 -0.424 RESID 25 (A): N 125.380 125.380 123.171 2.209 RESID 25 (A): HA 3.855 3.855 3.975 -0.120 RESID 25 (A): CA 55.982 55.982 54.848 1.134 RESID 25 (A): CB 19.314 19.314 18.543 0.771 RESID 25 (A): H 8.452 8.452 8.216 0.236 RESID 26 (L): N 119.285 119.285 119.162 0.123 RESID 26 (L): HA 4.041 4.041 3.979 0.062 RESID 26 (L): CA 57.976 57.976 57.907 0.069 RESID 26 (L): CB 42.337 42.337 41.789 0.548 RESID 26 (L): H 7.936 7.936 8.122 -0.186 RESID 27 (E): N 115.748 115.748 117.138 -1.390 RESID 27 (E): HA 4.209 4.209 4.190 0.019 RESID 27 (E): CA 58.243 58.243 58.787 -0.544 RESID 27 (E): CB 30.836 30.836 30.098 0.738 RESID 27 (E): H 8.050 8.050 8.605 -0.555 RESID 28 (S): N 113.421 113.421 111.810 1.611 RESID 28 (S): HA 4.597 4.597 4.440 0.157 RESID 28 (S): CB 65.743 65.743 64.661 1.082 RESID 28 (S): H 8.476 8.476 8.138 0.338 RESID 29 (G): N 112.001 112.001 111.135 0.866 RESID 29 (G): CA 45.893 45.893 45.599 0.294 RESID 29 (G): H 8.074 8.074 8.015 0.059 RESID 30 (L): N 120.750 120.750 119.396 1.354 RESID 30 (L): HA 4.609 4.609 4.469 0.140 RESID 30 (L): CB 44.177 44.177 42.937 1.240 RESID 30 (L): H 7.545 7.545 7.279 0.266 RESID 31 (S): N 113.993 113.993 114.628 -0.635 RESID 31 (S): HA 4.568 4.568 4.708 -0.140 RESID 31 (S): CB 64.928 64.928 64.959 -0.031 RESID 31 (S): H 8.326 8.326 8.460 -0.134 RESID 32 (T): HA 3.606 3.606 4.019 -0.413 RESID 32 (T): CA 66.547 66.547 65.237 1.310 RESID 32 (T): CB 67.740 67.740 68.669 -0.929 RESID 33 (G): CA 46.761 46.761 47.197 -0.436 RESID 33 (G): H 7.877 7.877 8.493 -0.616 RESID 34 (T): N 121.948 121.948 119.908 2.040 RESID 34 (T): HA 3.737 3.737 3.673 0.064 RESID 34 (T): CA 66.578 66.578 66.802 -0.224 RESID 34 (T): CB 67.956 67.956 68.352 -0.396 RESID 34 (T): H 7.877 7.877 7.201 0.676 RESID 35 (I): N 120.301 120.301 121.027 -0.726 RESID 35 (I): HA 3.199 3.199 3.497 -0.298 RESID 35 (I): CA 65.514 65.514 65.606 -0.092 RESID 35 (I): CB 37.869 37.869 37.638 0.231 RESID 35 (I): H 7.750 7.750 7.363 0.387 RESID 36 (S): N 113.120 113.120 115.397 -2.277 RESID 36 (S): HA 3.535 3.535 4.228 -0.693 RESID 36 (S): CA 61.365 61.365 61.768 -0.403 RESID 36 (S): CB 62.114 62.114 61.957 0.157 RESID 36 (S): H 8.322 8.322 7.780 0.542 RESID 37 (S): N 116.941 116.941 118.376 -1.435 RESID 37 (S): HA 4.196 4.196 4.300 -0.103 RESID 37 (S): CA 61.201 61.201 61.618 -0.417 RESID 37 (S): CB 63.821 63.821 63.145 0.676 RESID 37 (S): H 8.096 8.096 7.912 0.184 RESID 38 (F): N 123.225 123.225 123.797 -0.572 RESID 38 (F): HA 4.354 4.354 4.431 -0.077 RESID 38 (F): CA 61.899 61.899 61.430 0.469 RESID 38 (F): CB 39.310 39.310 39.147 0.163 RESID 38 (F): H 8.541 8.541 8.589 -0.048 RESID 39 (I): N 121.189 121.189 119.070 2.119 RESID 39 (I): HA 3.430 3.430 3.648 -0.218 RESID 39 (I): CA 65.804 65.804 64.883 0.921 RESID 39 (I): CB 37.858 37.858 37.788 0.070 RESID 39 (I): H 8.619 8.619 8.441 0.178 RESID 40 (N): N 115.447 115.447 114.985 0.462 RESID 40 (N): HA 4.648 4.648 4.667 -0.019 RESID 40 (N): CB 39.243 39.243 38.355 0.888 RESID 40 (N): H 7.547 7.547 8.175 -0.628 RESID 41 (D): N 119.335 119.335 116.380 2.955 RESID 41 (D): HA 4.393 4.393 4.317 0.076 RESID 41 (D): CA 54.531 54.531 55.492 -0.961 RESID 41 (D): CB 39.581 39.581 39.396 0.185 RESID 41 (D): H 7.933 7.933 7.715 0.218 RESID 42 (K): N 117.025 117.025 115.226 1.799 RESID 42 (K): HA 4.520 4.520 4.431 0.089 RESID 42 (K): CB 33.693 33.693 34.575 -0.882 RESID 42 (K): H 8.418 8.418 8.242 0.176 RESID 43 (Y): N 122.804 122.804 122.557 0.247 RESID 43 (Y): HA 4.663 4.663 4.305 0.358 RESID 43 (Y): CB 38.132 38.132 39.396 -1.264 RESID 43 (Y): H 8.437 8.437 7.660 0.777 RESID 44 (N): CB 38.647 38.647 39.144 -0.497 RESID 45 (G): CA 45.034 45.034 45.126 -0.092 RESID 46 (D): CB 40.065 40.065 39.653 0.412 RESID 47 (N): HA 4.520 4.520 4.715 -0.195 RESID 47 (N): CA 54.705 54.705 56.474 -1.769 RESID 47 (N): CB 40.262 40.262 39.017 1.245 RESID 47 (N): H 8.291 8.291 8.286 0.005 RESID 48 (E): N 121.849 121.849 119.581 2.268 RESID 48 (E): HA 4.127 4.127 4.163 -0.036 RESID 48 (E): CA 60.052 60.052 59.493 0.559 RESID 48 (E): CB 29.155 29.155 29.340 -0.185 RESID 48 (E): H 8.695 8.695 8.704 -0.009 RESID 49 (R): N 120.467 120.467 120.316 0.151 RESID 49 (R): HA 4.105 4.105 4.117 -0.012 RESID 49 (R): CA 59.130 59.130 58.923 0.207 RESID 49 (R): CB 30.078 30.078 29.811 0.267 RESID 49 (R): H 7.958 7.958 7.642 0.316 RESID 50 (V): N 119.496 119.496 118.620 0.876 RESID 50 (V): HA 3.362 3.362 3.510 -0.148 RESID 50 (V): CA 67.008 67.008 66.233 0.775 RESID 50 (V): CB 31.759 31.759 31.008 0.751 RESID 50 (V): H 7.767 7.767 7.604 0.163 RESID 51 (S): N 114.856 114.856 116.243 -1.387 RESID 51 (S): HA 3.665 3.665 3.886 -0.221 RESID 51 (S): CA 62.288 62.288 61.944 0.343 RESID 51 (S): CB 62.823 62.823 62.794 0.029 RESID 51 (S): H 8.296 8.296 8.623 -0.327 RESID 52 (Q): N 120.482 120.482 120.260 0.222 RESID 52 (Q): HA 4.167 4.167 4.113 0.054 RESID 52 (Q): CA 59.179 59.179 58.263 0.916 RESID 52 (Q): CB 28.441 28.441 27.811 0.630 RESID 52 (Q): H 8.012 8.012 7.950 0.062 RESID 53 (T): N 117.745 117.745 117.370 0.375 RESID 53 (T): HA 3.981 3.981 4.074 -0.093 RESID 53 (T): CA 67.070 67.070 66.561 0.509 RESID 53 (T): CB 68.860 68.860 68.651 0.209 RESID 53 (T): H 7.960 7.960 7.503 0.457 RESID 54 (L): N 122.166 122.166 121.334 0.832 RESID 54 (L): HA 4.334 4.334 3.899 0.435 RESID 54 (L): CA 57.483 57.483 58.122 -0.639 RESID 54 (L): CB 41.080 41.080 41.088 -0.008 RESID 54 (L): H 8.376 8.376 8.295 0.081 RESID 55 (Q): N 122.381 122.381 118.690 3.691 RESID 55 (Q): HA 4.060 4.060 4.021 0.039 RESID 55 (Q): CA 59.427 59.427 59.623 -0.196 RESID 55 (Q): CB 27.548 27.548 28.379 -0.831 RESID 55 (Q): H 9.086 9.086 8.448 0.638 RESID 56 (R): N 117.595 117.595 119.379 -1.784 RESID 56 (R): HA 4.179 4.179 4.019 0.160 RESID 56 (R): CA 57.448 57.448 59.274 -1.826 RESID 56 (R): CB 30.192 30.192 30.005 0.187 RESID 56 (R): H 7.690 7.690 7.568 0.122 RESID 57 (W): N 120.743 120.743 122.216 -1.473 RESID 57 (W): HA 4.096 4.096 4.386 -0.290 RESID 57 (W): CA 58.856 58.856 61.913 -3.057 RESID 57 (W): CB 28.557 28.557 29.245 -0.688 RESID 57 (W): H 7.754 7.754 7.633 0.121 RESID 58 (L): N 121.472 121.472 119.422 2.050 RESID 58 (L): HA 3.680 3.680 3.514 0.166 RESID 58 (L): CA 58.178 58.178 58.480 -0.302 RESID 58 (L): CB 42.947 42.947 41.770 1.177 RESID 58 (L): H 8.699 8.699 8.814 -0.115 RESID 59 (E): N 117.216 117.216 119.297 -2.081 RESID 59 (E): HA 3.957 3.957 3.981 -0.024 RESID 59 (E): CA 58.835 58.835 59.783 -0.948 RESID 59 (E): CB 29.824 29.824 29.395 0.429 RESID 59 (E): H 8.301 8.301 8.487 -0.186 RESID 60 (K): N 118.414 118.414 117.593 0.821 RESID 60 (K): HA 4.023 4.023 4.011 0.012 RESID 60 (K): CA 57.884 57.884 58.667 -0.783 RESID 60 (K): CB 32.425 32.425 32.007 0.418 RESID 60 (K): H 7.499 7.499 7.543 -0.044 RESID 61 (Y): N 120.082 120.082 119.760 0.322 RESID 61 (Y): HA 3.749 3.749 3.915 -0.166 RESID 61 (Y): CA 59.050 59.050 60.511 -1.461 RESID 61 (Y): CB 38.630 38.630 38.110 0.520 RESID 61 (Y): H 7.852 7.852 7.715 0.137 RESID 62 (H): N 117.180 117.180 115.070 2.110 RESID 62 (H): HA 4.502 4.502 4.365 0.137 RESID 62 (H): CA 55.698 55.698 57.399 -1.701 RESID 62 (H): CB 30.235 30.235 30.110 0.125 RESID 62 (H): H 7.600 7.600 8.069 -0.469 N HA C CA CB H RESID 1 (M): -0.121 0.305 ----- ----- 1.968 0.690 RESID 2 (N): 1.176 -0.008 ----- ----- -0.712 0.329 RESID 3 (I): 1.388 0.139 ----- 0.302 0.366 0.054 RESID 4 (S): 0.103 0.157 ----- -0.223 -0.302 -0.095 RESID 5 (D): -0.094 0.162 ----- ----- 0.052 0.089 RESID 6 (I): 4.162 0.015 ----- -0.796 0.336 0.407 RESID 7 (R): -1.098 -0.347 ----- 0.421 0.671 0.224 RESID 8 (A): -2.179 -0.102 ----- 0.504 0.377 0.040 RESID 9 (G): -0.427 ----- ----- 0.752 ----- 0.643 RESID 10 (L): -1.771 0.203 ----- 0.215 1.119 0.367 RESID 11 (R): 0.113 -0.174 ----- 0.873 1.104 0.482 RESID 12 (T): -3.176 -0.049 ----- 0.580 0.709 0.654 RESID 13 (L): -1.186 0.062 ----- 0.121 1.257 -0.488 RESID 14 (V): 2.193 -0.179 ----- 0.386 0.789 0.009 RESID 15 (E): 1.485 0.010 ----- -1.594 -0.105 0.395 RESID 16 (N): 0.168 -0.077 ----- ----- -0.487 0.230 RESID 17 (E): -1.569 0.150 ----- -0.404 1.640 0.032 RESID 18 (E): 1.725 0.129 ----- -0.033 -0.008 0.315 RESID 19 (T): 0.130 -0.098 ----- ----- -1.395 0.167 RESID 20 (T): -3.358 0.048 ----- ----- ----- 0.013 RESID 21 (F): -4.008 0.218 ----- -2.144 -0.395 -0.010 RESID 22 (K): -1.179 -0.082 ----- 0.243 1.046 -0.142 RESID 23 (Q): 1.184 -0.146 ----- 0.738 -0.411 0.238 RESID 24 (I): -1.747 -0.067 ----- 0.035 0.724 -0.424 RESID 25 (A): 2.209 -0.120 ----- 1.134 0.771 0.236 RESID 26 (L): 0.123 0.062 ----- 0.069 0.548 -0.186 RESID 27 (E): -1.390 0.019 ----- -0.544 0.738 -0.555 RESID 28 (S): 1.611 0.157 ----- ----- 1.082 0.338 RESID 29 (G): 0.866 ----- ----- 0.294 ----- 0.059 RESID 30 (L): 1.354 0.140 ----- ----- 1.240 0.266 RESID 31 (S): -0.635 -0.140 ----- ----- -0.031 -0.134 RESID 32 (T): ----- -0.413 ----- 1.310 -0.929 ----- RESID 33 (G): ----- ----- ----- -0.436 ----- -0.616 RESID 34 (T): 2.040 0.064 ----- -0.224 -0.396 0.676 RESID 35 (I): -0.726 -0.298 ----- -0.092 0.231 0.387 RESID 36 (S): -2.277 -0.693 ----- -0.403 0.157 0.542 RESID 37 (S): -1.435 -0.103 ----- -0.417 0.676 0.184 RESID 38 (F): -0.572 -0.077 ----- 0.469 0.163 -0.048 RESID 39 (I): 2.119 -0.218 ----- 0.921 0.070 0.178 RESID 40 (N): 0.462 -0.019 ----- ----- 0.888 -0.628 RESID 41 (D): 2.955 0.076 ----- -0.961 0.185 0.218 RESID 42 (K): 1.799 0.089 ----- ----- -0.882 0.176 RESID 43 (Y): 0.247 0.358 ----- ----- -1.264 0.777 RESID 44 (N): ----- ----- ----- ----- -0.497 ----- RESID 45 (G): ----- ----- ----- -0.092 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.412 ----- RESID 47 (N): ----- -0.195 ----- -1.769 1.245 0.005 RESID 48 (E): 2.268 -0.036 ----- 0.559 -0.185 -0.009 RESID 49 (R): 0.151 -0.012 ----- 0.207 0.267 0.316 RESID 50 (V): 0.876 -0.148 ----- 0.775 0.751 0.163 RESID 51 (S): -1.387 -0.221 ----- 0.343 0.029 -0.327 RESID 52 (Q): 0.222 0.054 ----- 0.916 0.630 0.062 RESID 53 (T): 0.375 -0.093 ----- 0.509 0.209 0.457 RESID 54 (L): 0.832 0.435 ----- -0.639 -0.008 0.081 RESID 55 (Q): 3.691 0.039 ----- -0.196 -0.831 0.638 RESID 56 (R): -1.784 0.160 ----- -1.826 0.187 0.122 RESID 57 (W): -1.473 -0.290 ----- -3.057 -0.688 0.121 RESID 58 (L): 2.050 0.166 ----- -0.302 1.177 -0.115 RESID 59 (E): -2.081 -0.024 ----- -0.948 0.429 -0.186 RESID 60 (K): 0.821 0.012 ----- -0.783 0.418 -0.044 RESID 61 (Y): 0.322 -0.166 ----- -1.461 0.520 0.137 RESID 62 (H): 2.110 0.137 ----- -1.701 0.125 -0.469 DATA CS_STAT_INFO N RMS: 1.742 ppm Count: 56 Average Difference: -0.137 +/- 1.753 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 65 Average Difference: -0.000 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 49 Average Difference: 0.156 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 58 Average Difference: -0.297 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 58 Average Difference: -0.121 +/- 0.330 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.497 0.059 RESID 0 (P): CA 63.199 63.199 62.757 0.442 RESID 0 (P): CB 32.310 32.310 31.526 0.784 RESID 1 (M): N 122.140 122.140 122.761 -0.621 RESID 1 (M): HA 4.507 4.507 4.220 0.287 RESID 1 (M): CB 34.854 34.854 32.696 2.158 RESID 1 (M): H 8.665 8.665 7.927 0.738 RESID 2 (N): N 121.514 121.514 120.937 0.577 RESID 2 (N): HA 4.807 4.807 4.649 0.158 RESID 2 (N): CB 39.205 39.205 40.287 -1.082 RESID 2 (N): H 8.927 8.927 8.566 0.361 RESID 3 (I): N 123.748 123.748 122.016 1.732 RESID 3 (I): HA 3.959 3.959 3.869 0.090 RESID 3 (I): CA 65.293 65.293 64.993 0.300 RESID 3 (I): CB 38.104 38.104 37.891 0.213 RESID 3 (I): H 8.721 8.721 8.596 0.125 RESID 4 (S): N 115.783 115.783 115.340 0.443 RESID 4 (S): HA 4.147 4.147 3.987 0.160 RESID 4 (S): CA 61.528 61.528 62.221 -0.693 RESID 4 (S): CB 62.284 62.284 62.570 -0.286 RESID 4 (S): H 8.386 8.386 8.721 -0.335 RESID 5 (D): N 122.493 122.493 122.287 0.206 RESID 5 (D): HA 4.623 4.623 4.448 0.175 RESID 5 (D): CB 40.842 40.842 40.537 0.305 RESID 5 (D): H 7.855 7.855 7.383 0.472 RESID 6 (I): N 123.982 123.982 120.730 3.252 RESID 6 (I): HA 3.797 3.797 3.771 0.026 RESID 6 (I): CA 64.772 64.772 65.740 -0.968 RESID 6 (I): CB 38.324 38.324 38.089 0.235 RESID 6 (I): H 8.048 8.048 8.617 -0.569 RESID 7 (R): N 118.105 118.105 119.424 -1.319 RESID 7 (R): HA 3.817 3.817 4.246 -0.429 RESID 7 (R): CA 59.732 59.732 59.318 0.414 RESID 7 (R): CB 30.047 30.047 29.532 0.515 RESID 7 (R): H 8.285 8.285 8.601 -0.316 RESID 8 (A): N 118.807 118.807 121.981 -3.174 RESID 8 (A): HA 4.123 4.123 4.204 -0.081 RESID 8 (A): CA 55.093 55.093 54.810 0.283 RESID 8 (A): CB 18.553 18.553 18.151 0.402 RESID 8 (A): H 8.093 8.093 7.911 0.182 RESID 9 (G): N 107.079 107.079 107.433 -0.354 RESID 9 (G): CA 47.084 47.084 47.178 -0.094 RESID 9 (G): H 8.358 8.358 8.563 -0.205 RESID 10 (L): N 121.077 121.077 120.601 0.476 RESID 10 (L): HA 4.130 4.130 3.872 0.258 RESID 10 (L): CA 57.979 57.979 57.791 0.188 RESID 10 (L): CB 42.652 42.652 41.348 1.304 RESID 10 (L): H 8.116 8.116 7.613 0.503 RESID 11 (R): N 118.227 118.227 118.618 -0.391 RESID 11 (R): HA 3.803 3.803 3.973 -0.170 RESID 11 (R): CA 60.425 60.425 59.758 0.667 RESID 11 (R): CB 30.321 30.321 29.858 0.463 RESID 11 (R): H 8.472 8.472 7.436 1.036 RESID 12 (T): N 114.121 114.121 117.482 -3.361 RESID 12 (T): HA 3.965 3.965 3.981 -0.016 RESID 12 (T): CA 66.730 66.730 67.091 -0.361 RESID 12 (T): CB 69.178 69.178 68.362 0.816 RESID 12 (T): H 8.180 8.180 7.965 0.215 RESID 13 (L): N 119.606 119.606 120.224 -0.618 RESID 13 (L): HA 4.100 4.100 4.096 0.004 RESID 13 (L): CA 58.068 58.068 58.065 0.003 RESID 13 (L): CB 43.019 43.019 40.872 2.147 RESID 13 (L): H 7.156 7.156 7.981 -0.825 RESID 14 (V): N 117.777 117.777 115.697 2.080 RESID 14 (V): HA 3.808 3.808 4.128 -0.320 RESID 14 (V): CA 65.464 65.464 64.803 0.661 RESID 14 (V): CB 31.895 31.895 31.540 0.355 RESID 14 (V): H 7.785 7.785 7.820 -0.035 RESID 15 (E): N 123.041 123.041 120.090 2.951 RESID 15 (E): HA 4.069 4.069 4.102 -0.033 RESID 15 (E): CA 57.624 57.624 58.818 -1.194 RESID 15 (E): CB 29.196 29.196 29.268 -0.072 RESID 15 (E): H 8.961 8.961 8.529 0.432 RESID 16 (N): N 114.935 114.935 115.031 -0.096 RESID 16 (N): HA 4.827 4.827 4.728 0.099 RESID 16 (N): CB 38.526 38.526 39.013 -0.487 RESID 16 (N): H 7.863 7.863 8.081 -0.218 RESID 17 (E): N 113.841 113.841 114.522 -0.681 RESID 17 (E): HA 4.070 4.070 4.034 0.036 RESID 17 (E): CA 57.624 57.624 57.837 -0.213 RESID 17 (E): CB 29.144 29.144 27.549 1.595 RESID 17 (E): H 8.008 8.008 7.752 0.256 RESID 18 (E): N 117.787 117.787 117.030 0.757 RESID 18 (E): HA 4.310 4.310 4.100 0.210 RESID 18 (E): CA 58.253 58.253 58.806 -0.553 RESID 18 (E): CB 30.377 30.377 30.277 0.100 RESID 18 (E): H 8.517 8.517 8.139 0.378 RESID 19 (T): N 110.292 110.292 110.496 -0.204 RESID 19 (T): HA 4.562 4.562 4.530 0.032 RESID 19 (T): CB 68.196 68.196 69.834 -1.637 RESID 19 (T): H 7.457 7.457 7.579 -0.122 RESID 20 (T): N 109.626 109.626 116.458 -6.832 RESID 20 (T): HA 4.633 4.633 4.753 -0.120 RESID 20 (T): H 8.188 8.188 8.279 -0.091 RESID 21 (F): N 118.935 118.935 123.513 -4.578 RESID 21 (F): HA 4.238 4.238 3.998 0.240 RESID 21 (F): CA 60.267 60.267 63.069 -2.803 RESID 21 (F): CB 37.796 37.796 38.579 -0.783 RESID 21 (F): H 8.714 8.714 9.085 -0.371 RESID 22 (K): N 116.962 116.962 118.401 -1.439 RESID 22 (K): HA 3.881 3.881 3.945 -0.064 RESID 22 (K): CA 59.589 59.589 59.839 -0.250 RESID 22 (K): CB 32.513 32.513 31.777 0.736 RESID 22 (K): H 8.234 8.234 8.386 -0.152 RESID 23 (Q): N 121.042 121.042 119.285 1.757 RESID 23 (Q): HA 3.975 3.975 4.141 -0.166 RESID 23 (Q): CA 58.974 58.974 58.409 0.565 RESID 23 (Q): CB 27.940 27.940 28.135 -0.195 RESID 23 (Q): H 7.859 7.859 7.714 0.145 RESID 24 (I): N 118.125 118.125 120.153 -2.028 RESID 24 (I): HA 2.842 2.842 3.053 -0.211 RESID 24 (I): CA 65.094 65.094 64.652 0.442 RESID 24 (I): CB 37.778 37.778 36.985 0.793 RESID 24 (I): H 7.871 7.871 7.470 0.401 RESID 25 (A): N 125.380 125.380 123.488 1.892 RESID 25 (A): HA 3.855 3.855 3.945 -0.090 RESID 25 (A): CA 55.982 55.982 54.897 1.085 RESID 25 (A): CB 19.314 19.314 18.477 0.836 RESID 25 (A): H 8.452 8.452 8.202 0.250 RESID 26 (L): N 119.285 119.285 118.934 0.351 RESID 26 (L): HA 4.041 4.041 3.958 0.083 RESID 26 (L): CA 57.976 57.976 57.925 0.051 RESID 26 (L): CB 42.337 42.337 41.781 0.556 RESID 26 (L): H 7.936 7.936 7.922 0.014 RESID 27 (E): N 115.748 115.748 117.148 -1.400 RESID 27 (E): HA 4.209 4.209 4.272 -0.063 RESID 27 (E): CA 58.243 58.243 58.342 -0.099 RESID 27 (E): CB 30.836 30.836 30.193 0.643 RESID 27 (E): H 8.050 8.050 8.027 0.023 RESID 28 (S): N 113.421 113.421 112.013 1.408 RESID 28 (S): HA 4.597 4.597 4.309 0.288 RESID 28 (S): CB 65.743 65.743 64.468 1.275 RESID 28 (S): H 8.476 8.476 8.188 0.288 RESID 29 (G): N 112.001 112.001 110.858 1.143 RESID 29 (G): CA 45.893 45.893 45.205 0.688 RESID 29 (G): H 8.074 8.074 8.051 0.023 RESID 30 (L): N 120.750 120.750 119.321 1.429 RESID 30 (L): HA 4.609 4.609 4.637 -0.028 RESID 30 (L): CB 44.177 44.177 43.409 0.768 RESID 30 (L): H 7.545 7.545 7.455 0.090 RESID 31 (S): N 113.993 113.993 114.514 -0.521 RESID 31 (S): HA 4.568 4.568 4.697 -0.129 RESID 31 (S): CB 64.928 64.928 64.456 0.472 RESID 31 (S): H 8.326 8.326 8.150 0.176 RESID 32 (T): HA 3.606 3.606 4.062 -0.456 RESID 32 (T): CA 66.547 66.547 65.467 1.080 RESID 32 (T): CB 67.740 67.740 68.356 -0.616 RESID 33 (G): CA 46.761 46.761 47.393 -0.632 RESID 33 (G): H 7.877 7.877 8.495 -0.618 RESID 34 (T): N 121.948 121.948 118.907 3.041 RESID 34 (T): HA 3.737 3.737 3.744 -0.007 RESID 34 (T): CA 66.578 66.578 66.269 0.309 RESID 34 (T): CB 67.956 67.956 68.285 -0.329 RESID 34 (T): H 7.877 7.877 7.709 0.168 RESID 35 (I): N 120.301 120.301 121.759 -1.458 RESID 35 (I): HA 3.199 3.199 3.550 -0.350 RESID 35 (I): CA 65.514 65.514 65.787 -0.273 RESID 35 (I): CB 37.869 37.869 37.667 0.202 RESID 35 (I): H 7.750 7.750 8.133 -0.383 RESID 36 (S): N 113.120 113.120 115.179 -2.059 RESID 36 (S): HA 3.535 3.535 4.225 -0.690 RESID 36 (S): CA 61.365 61.365 62.348 -0.983 RESID 36 (S): CB 62.114 62.114 62.569 -0.455 RESID 36 (S): H 8.322 8.322 8.219 0.103 RESID 37 (S): N 116.941 116.941 118.079 -1.138 RESID 37 (S): HA 4.196 4.196 4.296 -0.100 RESID 37 (S): CA 61.201 61.201 62.052 -0.851 RESID 37 (S): CB 63.821 63.821 63.228 0.593 RESID 37 (S): H 8.096 8.096 8.083 0.013 RESID 38 (F): N 123.225 123.225 123.813 -0.588 RESID 38 (F): HA 4.354 4.354 4.281 0.073 RESID 38 (F): CA 61.899 61.899 61.653 0.246 RESID 38 (F): CB 39.310 39.310 39.086 0.224 RESID 38 (F): H 8.541 8.541 8.470 0.071 RESID 39 (I): N 121.189 121.189 119.961 1.228 RESID 39 (I): HA 3.430 3.430 3.418 0.012 RESID 39 (I): CA 65.804 65.804 65.734 0.070 RESID 39 (I): CB 37.858 37.858 37.614 0.244 RESID 39 (I): H 8.619 8.619 8.898 -0.279 RESID 40 (N): N 115.447 115.447 117.327 -1.880 RESID 40 (N): HA 4.648 4.648 4.556 0.092 RESID 40 (N): CB 39.243 39.243 38.963 0.280 RESID 40 (N): H 7.547 7.547 7.691 -0.144 RESID 41 (D): N 119.335 119.335 117.828 1.507 RESID 41 (D): HA 4.393 4.393 4.226 0.167 RESID 41 (D): CA 54.531 54.531 55.549 -1.018 RESID 41 (D): CB 39.581 39.581 39.610 -0.029 RESID 41 (D): H 7.933 7.933 7.926 0.007 RESID 42 (K): N 117.025 117.025 115.527 1.498 RESID 42 (K): HA 4.520 4.520 4.430 0.090 RESID 42 (K): CB 33.693 33.693 34.612 -0.919 RESID 42 (K): H 8.418 8.418 8.318 0.100 RESID 43 (Y): N 122.804 122.804 122.928 -0.124 RESID 43 (Y): HA 4.663 4.663 4.392 0.271 RESID 43 (Y): CB 38.132 38.132 39.377 -1.244 RESID 43 (Y): H 8.437 8.437 7.759 0.678 RESID 44 (N): CB 38.647 38.647 39.318 -0.671 RESID 45 (G): CA 45.034 45.034 45.332 -0.298 RESID 46 (D): CB 40.065 40.065 39.690 0.375 RESID 47 (N): HA 4.520 4.520 4.726 -0.206 RESID 47 (N): CA 54.705 54.705 56.251 -1.546 RESID 47 (N): CB 40.262 40.262 38.449 1.813 RESID 47 (N): H 8.291 8.291 8.293 -0.002 RESID 48 (E): N 121.849 121.849 120.704 1.145 RESID 48 (E): HA 4.127 4.127 4.146 -0.019 RESID 48 (E): CA 60.052 60.052 59.387 0.665 RESID 48 (E): CB 29.155 29.155 29.564 -0.409 RESID 48 (E): H 8.695 8.695 8.675 0.020 RESID 49 (R): N 120.467 120.467 119.624 0.843 RESID 49 (R): HA 4.105 4.105 4.149 -0.044 RESID 49 (R): CA 59.130 59.130 58.632 0.498 RESID 49 (R): CB 30.078 30.078 29.625 0.453 RESID 49 (R): H 7.958 7.958 7.843 0.115 RESID 50 (V): N 119.496 119.496 118.595 0.901 RESID 50 (V): HA 3.362 3.362 3.411 -0.049 RESID 50 (V): CA 67.008 67.008 66.649 0.359 RESID 50 (V): CB 31.759 31.759 31.165 0.594 RESID 50 (V): H 7.767 7.767 7.678 0.089 RESID 51 (S): N 114.856 114.856 115.146 -0.290 RESID 51 (S): HA 3.665 3.665 3.916 -0.251 RESID 51 (S): CA 62.288 62.288 61.774 0.514 RESID 51 (S): CB 62.823 62.823 62.840 -0.017 RESID 51 (S): H 8.296 8.296 8.269 0.027 RESID 52 (Q): N 120.482 120.482 121.204 -0.722 RESID 52 (Q): HA 4.167 4.167 4.062 0.105 RESID 52 (Q): CA 59.179 59.179 58.689 0.490 RESID 52 (Q): CB 28.441 28.441 28.313 0.128 RESID 52 (Q): H 8.012 8.012 7.773 0.239 RESID 53 (T): N 117.745 117.745 117.421 0.324 RESID 53 (T): HA 3.981 3.981 4.102 -0.121 RESID 53 (T): CA 67.070 67.070 66.946 0.124 RESID 53 (T): CB 68.860 68.860 68.497 0.363 RESID 53 (T): H 7.960 7.960 8.014 -0.054 RESID 54 (L): N 122.166 122.166 121.442 0.724 RESID 54 (L): HA 4.334 4.334 4.003 0.331 RESID 54 (L): CA 57.483 57.483 57.861 -0.378 RESID 54 (L): CB 41.080 41.080 41.105 -0.024 RESID 54 (L): H 8.376 8.376 8.179 0.197 RESID 55 (Q): N 122.381 122.381 119.222 3.159 RESID 55 (Q): HA 4.060 4.060 3.990 0.070 RESID 55 (Q): CA 59.427 59.427 59.830 -0.403 RESID 55 (Q): CB 27.548 27.548 28.326 -0.778 RESID 55 (Q): H 9.086 9.086 8.383 0.703 RESID 56 (R): N 117.595 117.595 119.049 -1.454 RESID 56 (R): HA 4.179 4.179 4.240 -0.061 RESID 56 (R): CA 57.448 57.448 59.367 -1.919 RESID 56 (R): CB 30.192 30.192 30.049 0.143 RESID 56 (R): H 7.690 7.690 7.560 0.130 RESID 57 (W): N 120.743 120.743 121.835 -1.092 RESID 57 (W): HA 4.096 4.096 4.387 -0.291 RESID 57 (W): CA 58.856 58.856 61.851 -2.995 RESID 57 (W): CB 28.557 28.557 29.224 -0.667 RESID 57 (W): H 7.754 7.754 7.661 0.093 RESID 58 (L): N 121.472 121.472 119.228 2.244 RESID 58 (L): HA 3.680 3.680 3.642 0.038 RESID 58 (L): CA 58.178 58.178 58.418 -0.240 RESID 58 (L): CB 42.947 42.947 41.746 1.201 RESID 58 (L): H 8.699 8.699 8.985 -0.286 RESID 59 (E): N 117.216 117.216 119.571 -2.355 RESID 59 (E): HA 3.957 3.957 3.861 0.096 RESID 59 (E): CA 58.835 58.835 60.155 -1.320 RESID 59 (E): CB 29.824 29.824 29.479 0.345 RESID 59 (E): H 8.301 8.301 8.434 -0.133 RESID 60 (K): N 118.414 118.414 118.269 0.145 RESID 60 (K): HA 4.023 4.023 4.043 -0.020 RESID 60 (K): CA 57.884 57.884 58.625 -0.741 RESID 60 (K): CB 32.425 32.425 32.078 0.347 RESID 60 (K): H 7.499 7.499 7.616 -0.117 RESID 61 (Y): N 120.082 120.082 119.974 0.108 RESID 61 (Y): HA 3.749 3.749 3.920 -0.171 RESID 61 (Y): CA 59.050 59.050 60.747 -1.697 RESID 61 (Y): CB 38.630 38.630 38.209 0.421 RESID 61 (Y): H 7.852 7.852 7.783 0.069 RESID 62 (H): N 117.180 117.180 114.997 2.183 RESID 62 (H): HA 4.502 4.502 4.328 0.174 RESID 62 (H): CA 55.698 55.698 58.123 -2.425 RESID 62 (H): CB 30.235 30.235 30.557 -0.322 RESID 62 (H): H 7.600 7.600 8.193 -0.593 N HA C CA CB H RESID 1 (M): -0.621 0.287 ----- ----- 2.158 0.738 RESID 2 (N): 0.577 0.158 ----- ----- -1.082 0.361 RESID 3 (I): 1.732 0.090 ----- 0.300 0.213 0.125 RESID 4 (S): 0.443 0.160 ----- -0.693 -0.286 -0.335 RESID 5 (D): 0.206 0.175 ----- ----- 0.305 0.472 RESID 6 (I): 3.252 0.026 ----- -0.968 0.235 -0.569 RESID 7 (R): -1.319 -0.429 ----- 0.414 0.515 -0.316 RESID 8 (A): -3.174 -0.081 ----- 0.283 0.402 0.182 RESID 9 (G): -0.354 ----- ----- -0.094 ----- -0.205 RESID 10 (L): 0.476 0.258 ----- 0.188 1.304 0.503 RESID 11 (R): -0.391 -0.170 ----- 0.667 0.463 1.036 RESID 12 (T): -3.361 -0.016 ----- -0.361 0.816 0.215 RESID 13 (L): -0.618 0.004 ----- 0.003 2.147 -0.825 RESID 14 (V): 2.080 -0.320 ----- 0.661 0.355 -0.035 RESID 15 (E): 2.951 -0.033 ----- -1.194 -0.072 0.432 RESID 16 (N): -0.096 0.099 ----- ----- -0.487 -0.218 RESID 17 (E): -0.681 0.036 ----- -0.213 1.595 0.256 RESID 18 (E): 0.757 0.210 ----- -0.553 0.100 0.378 RESID 19 (T): -0.204 0.032 ----- ----- -1.637 -0.122 RESID 20 (T): -6.832 -0.120 ----- ----- ----- -0.091 RESID 21 (F): -4.578 0.240 ----- -2.803 -0.783 -0.371 RESID 22 (K): -1.439 -0.064 ----- -0.250 0.736 -0.152 RESID 23 (Q): 1.757 -0.166 ----- 0.565 -0.195 0.145 RESID 24 (I): -2.028 -0.211 ----- 0.442 0.793 0.401 RESID 25 (A): 1.892 -0.090 ----- 1.085 0.836 0.250 RESID 26 (L): 0.351 0.083 ----- 0.051 0.556 0.014 RESID 27 (E): -1.400 -0.063 ----- -0.099 0.643 0.023 RESID 28 (S): 1.408 0.288 ----- ----- 1.275 0.288 RESID 29 (G): 1.143 ----- ----- 0.688 ----- 0.023 RESID 30 (L): 1.429 -0.028 ----- ----- 0.768 0.090 RESID 31 (S): -0.521 -0.129 ----- ----- 0.472 0.176 RESID 32 (T): ----- -0.456 ----- 1.080 -0.616 ----- RESID 33 (G): ----- ----- ----- -0.632 ----- -0.618 RESID 34 (T): 3.041 -0.007 ----- 0.309 -0.329 0.168 RESID 35 (I): -1.458 -0.350 ----- -0.273 0.202 -0.383 RESID 36 (S): -2.059 -0.690 ----- -0.983 -0.455 0.103 RESID 37 (S): -1.138 -0.100 ----- -0.851 0.593 0.013 RESID 38 (F): -0.588 0.073 ----- 0.246 0.224 0.071 RESID 39 (I): 1.228 0.012 ----- 0.070 0.244 -0.279 RESID 40 (N): -1.880 0.092 ----- ----- 0.280 -0.144 RESID 41 (D): 1.507 0.167 ----- -1.018 -0.029 0.007 RESID 42 (K): 1.498 0.090 ----- ----- -0.919 0.100 RESID 43 (Y): -0.124 0.271 ----- ----- -1.244 0.678 RESID 44 (N): ----- ----- ----- ----- -0.671 ----- RESID 45 (G): ----- ----- ----- -0.298 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.375 ----- RESID 47 (N): ----- -0.206 ----- -1.546 1.813 -0.002 RESID 48 (E): 1.145 -0.019 ----- 0.665 -0.409 0.020 RESID 49 (R): 0.843 -0.044 ----- 0.498 0.453 0.115 RESID 50 (V): 0.901 -0.049 ----- 0.359 0.594 0.089 RESID 51 (S): -0.290 -0.251 ----- 0.514 -0.017 0.027 RESID 52 (Q): -0.722 0.105 ----- 0.490 0.128 0.239 RESID 53 (T): 0.324 -0.121 ----- 0.124 0.363 -0.054 RESID 54 (L): 0.724 0.331 ----- -0.378 -0.024 0.197 RESID 55 (Q): 3.159 0.070 ----- -0.403 -0.778 0.703 RESID 56 (R): -1.454 -0.061 ----- -1.919 0.143 0.130 RESID 57 (W): -1.092 -0.291 ----- -2.995 -0.667 0.093 RESID 58 (L): 2.244 0.038 ----- -0.240 1.201 -0.286 RESID 59 (E): -2.355 0.096 ----- -1.320 0.345 -0.133 RESID 60 (K): 0.145 -0.020 ----- -0.741 0.347 -0.117 RESID 61 (Y): 0.108 -0.171 ----- -1.697 0.421 0.069 RESID 62 (H): 2.183 0.174 ----- -2.425 -0.322 -0.593 DATA CS_STAT_INFO N RMS: 1.892 ppm Count: 56 Average Difference: 0.023 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 65 Average Difference: -0.007 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 49 Average Difference: 0.302 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 58 Average Difference: -0.244 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 58 Average Difference: -0.053 +/- 0.342 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.979 -0.423 RESID 0 (P): CA 63.199 63.199 62.814 0.385 RESID 0 (P): CB 32.310 32.310 33.119 -0.809 RESID 1 (M): N 122.140 122.140 117.804 4.336 RESID 1 (M): HA 4.507 4.507 4.529 -0.022 RESID 1 (M): CB 34.854 34.854 35.667 -0.813 RESID 1 (M): H 8.665 8.665 8.039 0.626 RESID 2 (N): N 121.514 121.514 119.199 2.315 RESID 2 (N): HA 4.807 4.807 5.048 -0.241 RESID 2 (N): CB 39.205 39.205 40.238 -1.033 RESID 2 (N): H 8.927 8.927 8.396 0.531 RESID 3 (I): N 123.748 123.748 122.487 1.261 RESID 3 (I): HA 3.959 3.959 3.727 0.232 RESID 3 (I): CA 65.293 65.293 65.656 -0.363 RESID 3 (I): CB 38.104 38.104 37.721 0.383 RESID 3 (I): H 8.721 8.721 8.559 0.162 RESID 4 (S): N 115.783 115.783 114.591 1.192 RESID 4 (S): HA 4.147 4.147 4.004 0.143 RESID 4 (S): CA 61.528 61.528 61.203 0.325 RESID 4 (S): CB 62.284 62.284 62.593 -0.309 RESID 4 (S): H 8.386 8.386 8.488 -0.102 RESID 5 (D): N 122.493 122.493 123.083 -0.590 RESID 5 (D): HA 4.623 4.623 4.557 0.066 RESID 5 (D): CB 40.842 40.842 40.699 0.143 RESID 5 (D): H 7.855 7.855 7.588 0.267 RESID 6 (I): N 123.982 123.982 120.919 3.063 RESID 6 (I): HA 3.797 3.797 3.730 0.067 RESID 6 (I): CA 64.772 64.772 65.595 -0.823 RESID 6 (I): CB 38.324 38.324 38.201 0.123 RESID 6 (I): H 8.048 8.048 8.470 -0.422 RESID 7 (R): N 118.105 118.105 119.325 -1.220 RESID 7 (R): HA 3.817 3.817 4.208 -0.391 RESID 7 (R): CA 59.732 59.732 59.475 0.257 RESID 7 (R): CB 30.047 30.047 29.689 0.357 RESID 7 (R): H 8.285 8.285 8.556 -0.271 RESID 8 (A): N 118.807 118.807 122.054 -3.247 RESID 8 (A): HA 4.123 4.123 4.181 -0.058 RESID 8 (A): CA 55.093 55.093 54.724 0.369 RESID 8 (A): CB 18.553 18.553 18.054 0.499 RESID 8 (A): H 8.093 8.093 7.318 0.775 RESID 9 (G): N 107.079 107.079 106.953 0.126 RESID 9 (G): CA 47.084 47.084 47.126 -0.042 RESID 9 (G): H 8.358 8.358 7.896 0.462 RESID 10 (L): N 121.077 121.077 120.682 0.395 RESID 10 (L): HA 4.130 4.130 4.040 0.090 RESID 10 (L): CA 57.979 57.979 57.428 0.551 RESID 10 (L): CB 42.652 42.652 41.487 1.165 RESID 10 (L): H 8.116 8.116 7.614 0.502 RESID 11 (R): N 118.227 118.227 119.076 -0.849 RESID 11 (R): HA 3.803 3.803 4.006 -0.203 RESID 11 (R): CA 60.425 60.425 60.000 0.425 RESID 11 (R): CB 30.321 30.321 30.075 0.246 RESID 11 (R): H 8.472 8.472 7.686 0.786 RESID 12 (T): N 114.121 114.121 117.653 -3.532 RESID 12 (T): HA 3.965 3.965 3.942 0.023 RESID 12 (T): CA 66.730 66.730 66.697 0.033 RESID 12 (T): CB 69.178 69.178 68.601 0.577 RESID 12 (T): H 8.180 8.180 7.863 0.317 RESID 13 (L): N 119.606 119.606 120.564 -0.958 RESID 13 (L): HA 4.100 4.100 4.051 0.049 RESID 13 (L): CA 58.068 58.068 58.017 0.051 RESID 13 (L): CB 43.019 43.019 41.752 1.267 RESID 13 (L): H 7.156 7.156 7.936 -0.780 RESID 14 (V): N 117.777 117.777 115.369 2.408 RESID 14 (V): HA 3.808 3.808 4.079 -0.271 RESID 14 (V): CA 65.464 65.464 64.951 0.512 RESID 14 (V): CB 31.895 31.895 30.543 1.353 RESID 14 (V): H 7.785 7.785 7.713 0.072 RESID 15 (E): N 123.041 123.041 121.544 1.497 RESID 15 (E): HA 4.069 4.069 4.125 -0.056 RESID 15 (E): CA 57.624 57.624 58.957 -1.333 RESID 15 (E): CB 29.196 29.196 29.385 -0.189 RESID 15 (E): H 8.961 8.961 8.775 0.186 RESID 16 (N): N 114.935 114.935 114.963 -0.028 RESID 16 (N): HA 4.827 4.827 4.904 -0.077 RESID 16 (N): CB 38.526 38.526 39.245 -0.719 RESID 16 (N): H 7.863 7.863 7.506 0.357 RESID 17 (E): N 113.841 113.841 115.315 -1.474 RESID 17 (E): HA 4.070 4.070 3.906 0.164 RESID 17 (E): CA 57.624 57.624 57.986 -0.362 RESID 17 (E): CB 29.144 29.144 27.417 1.727 RESID 17 (E): H 8.008 8.008 7.844 0.164 RESID 18 (E): N 117.787 117.787 116.340 1.447 RESID 18 (E): HA 4.310 4.310 4.121 0.189 RESID 18 (E): CA 58.253 58.253 58.262 -0.009 RESID 18 (E): CB 30.377 30.377 30.137 0.240 RESID 18 (E): H 8.517 8.517 8.356 0.161 RESID 19 (T): N 110.292 110.292 109.730 0.562 RESID 19 (T): HA 4.562 4.562 4.605 -0.043 RESID 19 (T): CB 68.196 68.196 69.890 -1.694 RESID 19 (T): H 7.457 7.457 7.346 0.111 RESID 20 (T): N 109.626 109.626 116.815 -7.189 RESID 20 (T): HA 4.633 4.633 4.629 0.004 RESID 20 (T): H 8.188 8.188 8.526 -0.338 RESID 21 (F): N 118.935 118.935 124.312 -5.377 RESID 21 (F): HA 4.238 4.238 4.091 0.147 RESID 21 (F): CA 60.267 60.267 62.107 -1.840 RESID 21 (F): CB 37.796 37.796 38.195 -0.399 RESID 21 (F): H 8.714 8.714 8.594 0.120 RESID 22 (K): N 116.962 116.962 118.324 -1.362 RESID 22 (K): HA 3.881 3.881 4.024 -0.143 RESID 22 (K): CA 59.589 59.589 59.677 -0.088 RESID 22 (K): CB 32.513 32.513 31.375 1.138 RESID 22 (K): H 8.234 8.234 8.516 -0.282 RESID 23 (Q): N 121.042 121.042 119.516 1.526 RESID 23 (Q): HA 3.975 3.975 4.152 -0.177 RESID 23 (Q): CA 58.974 58.974 59.322 -0.348 RESID 23 (Q): CB 27.940 27.940 28.211 -0.271 RESID 23 (Q): H 7.859 7.859 7.554 0.305 RESID 24 (I): N 118.125 118.125 120.250 -2.125 RESID 24 (I): HA 2.842 2.842 3.406 -0.564 RESID 24 (I): CA 65.094 65.094 65.235 -0.141 RESID 24 (I): CB 37.778 37.778 37.308 0.470 RESID 24 (I): H 7.871 7.871 8.345 -0.474 RESID 25 (A): N 125.380 125.380 123.043 2.337 RESID 25 (A): HA 3.855 3.855 4.091 -0.236 RESID 25 (A): CA 55.982 55.982 54.849 1.133 RESID 25 (A): CB 19.314 19.314 18.620 0.694 RESID 25 (A): H 8.452 8.452 8.248 0.204 RESID 26 (L): N 119.285 119.285 119.274 0.011 RESID 26 (L): HA 4.041 4.041 3.981 0.060 RESID 26 (L): CA 57.976 57.976 57.988 -0.012 RESID 26 (L): CB 42.337 42.337 41.819 0.518 RESID 26 (L): H 7.936 7.936 8.109 -0.173 RESID 27 (E): N 115.748 115.748 117.640 -1.892 RESID 27 (E): HA 4.209 4.209 4.192 0.017 RESID 27 (E): CA 58.243 58.243 58.719 -0.476 RESID 27 (E): CB 30.836 30.836 30.043 0.793 RESID 27 (E): H 8.050 8.050 8.436 -0.386 RESID 28 (S): N 113.421 113.421 111.766 1.655 RESID 28 (S): HA 4.597 4.597 4.335 0.262 RESID 28 (S): CB 65.743 65.743 64.320 1.423 RESID 28 (S): H 8.476 8.476 8.361 0.115 RESID 29 (G): N 112.001 112.001 110.928 1.073 RESID 29 (G): CA 45.893 45.893 45.604 0.289 RESID 29 (G): H 8.074 8.074 7.869 0.205 RESID 30 (L): N 120.750 120.750 119.599 1.151 RESID 30 (L): HA 4.609 4.609 4.411 0.198 RESID 30 (L): CB 44.177 44.177 42.883 1.294 RESID 30 (L): H 7.545 7.545 7.490 0.055 RESID 31 (S): N 113.993 113.993 115.208 -1.215 RESID 31 (S): HA 4.568 4.568 4.603 -0.035 RESID 31 (S): CB 64.928 64.928 64.625 0.303 RESID 31 (S): H 8.326 8.326 8.576 -0.250 RESID 32 (T): HA 3.606 3.606 4.095 -0.489 RESID 32 (T): CA 66.547 66.547 65.683 0.864 RESID 32 (T): CB 67.740 67.740 68.629 -0.889 RESID 33 (G): CA 46.761 46.761 46.929 -0.168 RESID 33 (G): H 7.877 7.877 8.522 -0.645 RESID 34 (T): N 121.948 121.948 119.907 2.041 RESID 34 (T): HA 3.737 3.737 4.149 -0.412 RESID 34 (T): CA 66.578 66.578 66.961 -0.383 RESID 34 (T): CB 67.956 67.956 68.609 -0.653 RESID 34 (T): H 7.877 7.877 7.253 0.624 RESID 35 (I): N 120.301 120.301 121.022 -0.721 RESID 35 (I): HA 3.199 3.199 3.519 -0.320 RESID 35 (I): CA 65.514 65.514 65.825 -0.311 RESID 35 (I): CB 37.869 37.869 37.658 0.211 RESID 35 (I): H 7.750 7.750 7.785 -0.035 RESID 36 (S): N 113.120 113.120 114.599 -1.479 RESID 36 (S): HA 3.535 3.535 3.985 -0.450 RESID 36 (S): CA 61.365 61.365 61.876 -0.511 RESID 36 (S): CB 62.114 62.114 62.280 -0.166 RESID 36 (S): H 8.322 8.322 7.681 0.641 RESID 37 (S): N 116.941 116.941 118.987 -2.046 RESID 37 (S): HA 4.196 4.196 4.197 -0.001 RESID 37 (S): CA 61.201 61.201 61.597 -0.396 RESID 37 (S): CB 63.821 63.821 63.183 0.638 RESID 37 (S): H 8.096 8.096 8.177 -0.081 RESID 38 (F): N 123.225 123.225 122.728 0.497 RESID 38 (F): HA 4.354 4.354 4.215 0.139 RESID 38 (F): CA 61.899 61.899 61.783 0.116 RESID 38 (F): CB 39.310 39.310 39.172 0.139 RESID 38 (F): H 8.541 8.541 8.735 -0.194 RESID 39 (I): N 121.189 121.189 119.266 1.923 RESID 39 (I): HA 3.430 3.430 3.557 -0.127 RESID 39 (I): CA 65.804 65.804 65.251 0.553 RESID 39 (I): CB 37.858 37.858 37.725 0.133 RESID 39 (I): H 8.619 8.619 8.168 0.451 RESID 40 (N): N 115.447 115.447 116.486 -1.039 RESID 40 (N): HA 4.648 4.648 4.645 0.003 RESID 40 (N): CB 39.243 39.243 37.628 1.615 RESID 40 (N): H 7.547 7.547 7.971 -0.424 RESID 41 (D): N 119.335 119.335 115.463 3.872 RESID 41 (D): HA 4.393 4.393 4.271 0.122 RESID 41 (D): CA 54.531 54.531 55.732 -1.201 RESID 41 (D): CB 39.581 39.581 39.182 0.399 RESID 41 (D): H 7.933 7.933 7.669 0.264 RESID 42 (K): N 117.025 117.025 115.554 1.471 RESID 42 (K): HA 4.520 4.520 4.524 -0.004 RESID 42 (K): CB 33.693 33.693 33.492 0.201 RESID 42 (K): H 8.418 8.418 8.216 0.202 RESID 43 (Y): N 122.804 122.804 123.640 -0.836 RESID 43 (Y): HA 4.663 4.663 4.382 0.281 RESID 43 (Y): CB 38.132 38.132 37.012 1.120 RESID 43 (Y): H 8.437 8.437 7.794 0.643 RESID 44 (N): CB 38.647 38.647 37.634 1.013 RESID 45 (G): CA 45.034 45.034 44.942 0.092 RESID 46 (D): CB 40.065 40.065 39.582 0.483 RESID 47 (N): HA 4.520 4.520 4.495 0.025 RESID 47 (N): CA 54.705 54.705 56.964 -2.259 RESID 47 (N): CB 40.262 40.262 38.515 1.747 RESID 47 (N): H 8.291 8.291 8.301 -0.010 RESID 48 (E): N 121.849 121.849 119.828 2.021 RESID 48 (E): HA 4.127 4.127 3.994 0.133 RESID 48 (E): CA 60.052 60.052 58.902 1.150 RESID 48 (E): CB 29.155 29.155 29.028 0.127 RESID 48 (E): H 8.695 8.695 8.837 -0.142 RESID 49 (R): N 120.467 120.467 119.721 0.746 RESID 49 (R): HA 4.105 4.105 4.060 0.045 RESID 49 (R): CA 59.130 59.130 59.634 -0.504 RESID 49 (R): CB 30.078 30.078 30.262 -0.184 RESID 49 (R): H 7.958 7.958 7.545 0.413 RESID 50 (V): N 119.496 119.496 118.070 1.426 RESID 50 (V): HA 3.362 3.362 3.436 -0.074 RESID 50 (V): CA 67.008 67.008 65.960 1.048 RESID 50 (V): CB 31.759 31.759 31.057 0.702 RESID 50 (V): H 7.767 7.767 7.282 0.485 RESID 51 (S): N 114.856 114.856 115.826 -0.970 RESID 51 (S): HA 3.665 3.665 3.703 -0.038 RESID 51 (S): CA 62.288 62.288 61.654 0.634 RESID 51 (S): CB 62.823 62.823 62.738 0.085 RESID 51 (S): H 8.296 8.296 8.570 -0.274 RESID 52 (Q): N 120.482 120.482 119.801 0.681 RESID 52 (Q): HA 4.167 4.167 4.145 0.022 RESID 52 (Q): CA 59.179 59.179 58.516 0.663 RESID 52 (Q): CB 28.441 28.441 28.222 0.219 RESID 52 (Q): H 8.012 8.012 7.849 0.163 RESID 53 (T): N 117.745 117.745 117.840 -0.095 RESID 53 (T): HA 3.981 3.981 4.068 -0.087 RESID 53 (T): CA 67.070 67.070 66.501 0.569 RESID 53 (T): CB 68.860 68.860 68.345 0.515 RESID 53 (T): H 7.960 7.960 7.386 0.574 RESID 54 (L): N 122.166 122.166 121.524 0.642 RESID 54 (L): HA 4.334 4.334 3.770 0.564 RESID 54 (L): CA 57.483 57.483 57.999 -0.516 RESID 54 (L): CB 41.080 41.080 41.059 0.021 RESID 54 (L): H 8.376 8.376 8.299 0.077 RESID 55 (Q): N 122.381 122.381 117.870 4.511 RESID 55 (Q): HA 4.060 4.060 3.986 0.074 RESID 55 (Q): CA 59.427 59.427 59.388 0.039 RESID 55 (Q): CB 27.548 27.548 28.235 -0.687 RESID 55 (Q): H 9.086 9.086 8.468 0.618 RESID 56 (R): N 117.595 117.595 119.462 -1.867 RESID 56 (R): HA 4.179 4.179 4.040 0.139 RESID 56 (R): CA 57.448 57.448 59.465 -2.018 RESID 56 (R): CB 30.192 30.192 30.055 0.137 RESID 56 (R): H 7.690 7.690 7.606 0.084 RESID 57 (W): N 120.743 120.743 121.812 -1.069 RESID 57 (W): HA 4.096 4.096 4.392 -0.296 RESID 57 (W): CA 58.856 58.856 61.508 -2.652 RESID 57 (W): CB 28.557 28.557 29.422 -0.865 RESID 57 (W): H 7.754 7.754 7.770 -0.016 RESID 58 (L): N 121.472 121.472 120.202 1.270 RESID 58 (L): HA 3.680 3.680 3.914 -0.234 RESID 58 (L): CA 58.178 58.178 58.680 -0.502 RESID 58 (L): CB 42.947 42.947 41.792 1.155 RESID 58 (L): H 8.699 8.699 8.973 -0.274 RESID 59 (E): N 117.216 117.216 118.912 -1.696 RESID 59 (E): HA 3.957 3.957 4.020 -0.063 RESID 59 (E): CA 58.835 58.835 60.079 -1.244 RESID 59 (E): CB 29.824 29.824 29.375 0.449 RESID 59 (E): H 8.301 8.301 8.529 -0.228 RESID 60 (K): N 118.414 118.414 116.723 1.691 RESID 60 (K): HA 4.023 4.023 4.146 -0.123 RESID 60 (K): CA 57.884 57.884 58.198 -0.314 RESID 60 (K): CB 32.425 32.425 31.968 0.457 RESID 60 (K): H 7.499 7.499 7.443 0.056 RESID 61 (Y): N 120.082 120.082 120.595 -0.513 RESID 61 (Y): HA 3.749 3.749 3.938 -0.189 RESID 61 (Y): CA 59.050 59.050 60.563 -1.513 RESID 61 (Y): CB 38.630 38.630 38.109 0.521 RESID 61 (Y): H 7.852 7.852 8.189 -0.337 RESID 62 (H): N 117.180 117.180 115.654 1.526 RESID 62 (H): HA 4.502 4.502 4.401 0.101 RESID 62 (H): CA 55.698 55.698 57.530 -1.832 RESID 62 (H): CB 30.235 30.235 30.259 -0.024 RESID 62 (H): H 7.600 7.600 8.262 -0.662 N HA C CA CB H RESID 1 (M): 4.336 -0.022 ----- ----- -0.813 0.626 RESID 2 (N): 2.315 -0.241 ----- ----- -1.033 0.531 RESID 3 (I): 1.261 0.232 ----- -0.363 0.383 0.162 RESID 4 (S): 1.192 0.143 ----- 0.325 -0.309 -0.102 RESID 5 (D): -0.590 0.066 ----- ----- 0.143 0.267 RESID 6 (I): 3.063 0.067 ----- -0.823 0.123 -0.422 RESID 7 (R): -1.220 -0.391 ----- 0.257 0.357 -0.271 RESID 8 (A): -3.247 -0.058 ----- 0.369 0.499 0.775 RESID 9 (G): 0.126 ----- ----- -0.042 ----- 0.462 RESID 10 (L): 0.395 0.090 ----- 0.551 1.165 0.502 RESID 11 (R): -0.849 -0.203 ----- 0.425 0.246 0.786 RESID 12 (T): -3.532 0.023 ----- 0.033 0.577 0.317 RESID 13 (L): -0.958 0.049 ----- 0.051 1.267 -0.780 RESID 14 (V): 2.408 -0.271 ----- 0.512 1.353 0.072 RESID 15 (E): 1.497 -0.056 ----- -1.333 -0.189 0.186 RESID 16 (N): -0.028 -0.077 ----- ----- -0.719 0.357 RESID 17 (E): -1.474 0.164 ----- -0.362 1.727 0.164 RESID 18 (E): 1.447 0.189 ----- -0.009 0.240 0.161 RESID 19 (T): 0.562 -0.043 ----- ----- -1.694 0.111 RESID 20 (T): -7.189 0.004 ----- ----- ----- -0.338 RESID 21 (F): -5.377 0.147 ----- -1.840 -0.399 0.120 RESID 22 (K): -1.362 -0.143 ----- -0.088 1.138 -0.282 RESID 23 (Q): 1.526 -0.177 ----- -0.348 -0.271 0.305 RESID 24 (I): -2.125 -0.564 ----- -0.141 0.470 -0.474 RESID 25 (A): 2.337 -0.236 ----- 1.133 0.694 0.204 RESID 26 (L): 0.011 0.060 ----- -0.012 0.518 -0.173 RESID 27 (E): -1.892 0.017 ----- -0.476 0.793 -0.386 RESID 28 (S): 1.655 0.262 ----- ----- 1.423 0.115 RESID 29 (G): 1.073 ----- ----- 0.289 ----- 0.205 RESID 30 (L): 1.151 0.198 ----- ----- 1.294 0.055 RESID 31 (S): -1.215 -0.035 ----- ----- 0.303 -0.250 RESID 32 (T): ----- -0.489 ----- 0.864 -0.889 ----- RESID 33 (G): ----- ----- ----- -0.168 ----- -0.645 RESID 34 (T): 2.041 -0.412 ----- -0.383 -0.653 0.624 RESID 35 (I): -0.721 -0.320 ----- -0.311 0.211 -0.035 RESID 36 (S): -1.479 -0.450 ----- -0.511 -0.166 0.641 RESID 37 (S): -2.046 -0.001 ----- -0.396 0.638 -0.081 RESID 38 (F): 0.497 0.139 ----- 0.116 0.139 -0.194 RESID 39 (I): 1.923 -0.127 ----- 0.553 0.133 0.451 RESID 40 (N): -1.039 0.003 ----- ----- 1.615 -0.424 RESID 41 (D): 3.872 0.122 ----- -1.201 0.399 0.264 RESID 42 (K): 1.471 -0.004 ----- ----- 0.201 0.202 RESID 43 (Y): -0.836 0.281 ----- ----- 1.120 0.643 RESID 44 (N): ----- ----- ----- ----- 1.013 ----- RESID 45 (G): ----- ----- ----- 0.092 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.483 ----- RESID 47 (N): ----- 0.025 ----- -2.259 1.747 -0.010 RESID 48 (E): 2.021 0.133 ----- 1.150 0.127 -0.142 RESID 49 (R): 0.746 0.045 ----- -0.504 -0.184 0.413 RESID 50 (V): 1.426 -0.074 ----- 1.048 0.702 0.485 RESID 51 (S): -0.970 -0.038 ----- 0.634 0.085 -0.274 RESID 52 (Q): 0.681 0.022 ----- 0.663 0.219 0.163 RESID 53 (T): -0.095 -0.087 ----- 0.569 0.515 0.574 RESID 54 (L): 0.642 0.564 ----- -0.516 0.021 0.077 RESID 55 (Q): 4.511 0.074 ----- 0.039 -0.687 0.618 RESID 56 (R): -1.867 0.139 ----- -2.018 0.137 0.084 RESID 57 (W): -1.069 -0.296 ----- -2.652 -0.865 -0.016 RESID 58 (L): 1.270 -0.234 ----- -0.502 1.155 -0.274 RESID 59 (E): -1.696 -0.063 ----- -1.244 0.449 -0.228 RESID 60 (K): 1.691 -0.123 ----- -0.314 0.457 0.056 RESID 61 (Y): -0.513 -0.189 ----- -1.513 0.521 -0.337 RESID 62 (H): 1.526 0.101 ----- -1.832 -0.024 -0.662 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 56 Average Difference: -0.130 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 65 Average Difference: 0.032 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 49 Average Difference: 0.247 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.786 ppm Count: 58 Average Difference: -0.295 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 58 Average Difference: -0.086 +/- 0.379 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.447 0.109 RESID 0 (P): CA 63.199 63.199 62.938 0.262 RESID 0 (P): CB 32.310 32.310 31.821 0.489 RESID 1 (M): N 122.140 122.140 123.756 -1.616 RESID 1 (M): HA 4.507 4.507 4.478 0.029 RESID 1 (M): CB 34.854 34.854 33.979 0.875 RESID 1 (M): H 8.665 8.665 8.337 0.328 RESID 2 (N): N 121.514 121.514 120.506 1.008 RESID 2 (N): HA 4.807 4.807 4.910 -0.103 RESID 2 (N): CB 39.205 39.205 40.205 -1.000 RESID 2 (N): H 8.927 8.927 8.582 0.345 RESID 3 (I): N 123.748 123.748 121.262 2.486 RESID 3 (I): HA 3.959 3.959 3.841 0.118 RESID 3 (I): CA 65.293 65.293 65.808 -0.515 RESID 3 (I): CB 38.104 38.104 38.104 0.000 RESID 3 (I): H 8.721 8.721 8.719 0.002 RESID 4 (S): N 115.783 115.783 114.737 1.046 RESID 4 (S): HA 4.147 4.147 3.984 0.163 RESID 4 (S): CA 61.528 61.528 62.118 -0.591 RESID 4 (S): CB 62.284 62.284 62.244 0.040 RESID 4 (S): H 8.386 8.386 8.413 -0.027 RESID 5 (D): N 122.493 122.493 122.154 0.339 RESID 5 (D): HA 4.623 4.623 4.397 0.226 RESID 5 (D): CB 40.842 40.842 40.732 0.110 RESID 5 (D): H 7.855 7.855 7.712 0.143 RESID 6 (I): N 123.982 123.982 119.787 4.195 RESID 6 (I): HA 3.797 3.797 3.766 0.031 RESID 6 (I): CA 64.772 64.772 65.512 -0.740 RESID 6 (I): CB 38.324 38.324 38.158 0.166 RESID 6 (I): H 8.048 8.048 8.227 -0.179 RESID 7 (R): N 118.105 118.105 120.111 -2.006 RESID 7 (R): HA 3.817 3.817 4.156 -0.339 RESID 7 (R): CA 59.732 59.732 59.386 0.346 RESID 7 (R): CB 30.047 30.047 29.409 0.638 RESID 7 (R): H 8.285 8.285 8.480 -0.195 RESID 8 (A): N 118.807 118.807 121.028 -2.221 RESID 8 (A): HA 4.123 4.123 4.239 -0.116 RESID 8 (A): CA 55.093 55.093 54.468 0.625 RESID 8 (A): CB 18.553 18.553 18.228 0.325 RESID 8 (A): H 8.093 8.093 8.386 -0.293 RESID 9 (G): N 107.079 107.079 106.487 0.592 RESID 9 (G): CA 47.084 47.084 46.294 0.790 RESID 9 (G): H 8.358 8.358 7.783 0.575 RESID 10 (L): N 121.077 121.077 122.662 -1.585 RESID 10 (L): HA 4.130 4.130 3.985 0.145 RESID 10 (L): CA 57.979 57.979 57.951 0.028 RESID 10 (L): CB 42.652 42.652 41.438 1.214 RESID 10 (L): H 8.116 8.116 7.680 0.436 RESID 11 (R): N 118.227 118.227 117.775 0.452 RESID 11 (R): HA 3.803 3.803 4.053 -0.250 RESID 11 (R): CA 60.425 60.425 59.510 0.915 RESID 11 (R): CB 30.321 30.321 29.329 0.992 RESID 11 (R): H 8.472 8.472 8.019 0.453 RESID 12 (T): N 114.121 114.121 117.288 -3.167 RESID 12 (T): HA 3.965 3.965 4.045 -0.080 RESID 12 (T): CA 66.730 66.730 66.091 0.639 RESID 12 (T): CB 69.178 69.178 68.515 0.663 RESID 12 (T): H 8.180 8.180 7.408 0.772 RESID 13 (L): N 119.606 119.606 121.289 -1.683 RESID 13 (L): HA 4.100 4.100 4.027 0.073 RESID 13 (L): CA 58.068 58.068 58.078 -0.010 RESID 13 (L): CB 43.019 43.019 41.800 1.218 RESID 13 (L): H 7.156 7.156 8.094 -0.938 RESID 14 (V): N 117.777 117.777 115.255 2.522 RESID 14 (V): HA 3.808 3.808 3.907 -0.099 RESID 14 (V): CA 65.464 65.464 65.126 0.338 RESID 14 (V): CB 31.895 31.895 31.013 0.882 RESID 14 (V): H 7.785 7.785 7.813 -0.028 RESID 15 (E): N 123.041 123.041 120.850 2.191 RESID 15 (E): HA 4.069 4.069 4.078 -0.009 RESID 15 (E): CA 57.624 57.624 59.087 -1.462 RESID 15 (E): CB 29.196 29.196 29.160 0.036 RESID 15 (E): H 8.961 8.961 8.422 0.539 RESID 16 (N): N 114.935 114.935 114.764 0.171 RESID 16 (N): HA 4.827 4.827 4.868 -0.041 RESID 16 (N): CB 38.526 38.526 39.374 -0.848 RESID 16 (N): H 7.863 7.863 7.578 0.285 RESID 17 (E): N 113.841 113.841 115.174 -1.333 RESID 17 (E): HA 4.070 4.070 3.969 0.101 RESID 17 (E): CA 57.624 57.624 58.018 -0.394 RESID 17 (E): CB 29.144 29.144 27.286 1.858 RESID 17 (E): H 8.008 8.008 8.050 -0.042 RESID 18 (E): N 117.787 117.787 116.387 1.400 RESID 18 (E): HA 4.310 4.310 4.150 0.160 RESID 18 (E): CA 58.253 58.253 58.540 -0.287 RESID 18 (E): CB 30.377 30.377 30.338 0.039 RESID 18 (E): H 8.517 8.517 8.048 0.469 RESID 19 (T): N 110.292 110.292 111.186 -0.894 RESID 19 (T): HA 4.562 4.562 4.758 -0.196 RESID 19 (T): CB 68.196 68.196 70.334 -2.138 RESID 19 (T): H 7.457 7.457 7.221 0.236 RESID 20 (T): N 109.626 109.626 116.624 -6.998 RESID 20 (T): HA 4.633 4.633 4.607 0.026 RESID 20 (T): H 8.188 8.188 8.268 -0.080 RESID 21 (F): N 118.935 118.935 125.116 -6.181 RESID 21 (F): HA 4.238 4.238 4.067 0.171 RESID 21 (F): CA 60.267 60.267 61.458 -1.191 RESID 21 (F): CB 37.796 37.796 38.486 -0.690 RESID 21 (F): H 8.714 8.714 8.387 0.327 RESID 22 (K): N 116.962 116.962 119.099 -2.137 RESID 22 (K): HA 3.881 3.881 3.930 -0.049 RESID 22 (K): CA 59.589 59.589 59.925 -0.336 RESID 22 (K): CB 32.513 32.513 31.880 0.633 RESID 22 (K): H 8.234 8.234 8.364 -0.130 RESID 23 (Q): N 121.042 121.042 119.092 1.950 RESID 23 (Q): HA 3.975 3.975 4.112 -0.137 RESID 23 (Q): CA 58.974 58.974 58.724 0.250 RESID 23 (Q): CB 27.940 27.940 28.250 -0.310 RESID 23 (Q): H 7.859 7.859 7.507 0.352 RESID 24 (I): N 118.125 118.125 120.464 -2.339 RESID 24 (I): HA 2.842 2.842 3.077 -0.235 RESID 24 (I): CA 65.094 65.094 65.284 -0.189 RESID 24 (I): CB 37.778 37.778 37.248 0.530 RESID 24 (I): H 7.871 7.871 8.390 -0.519 RESID 25 (A): N 125.380 125.380 122.831 2.549 RESID 25 (A): HA 3.855 3.855 3.980 -0.125 RESID 25 (A): CA 55.982 55.982 54.780 1.202 RESID 25 (A): CB 19.314 19.314 18.530 0.784 RESID 25 (A): H 8.452 8.452 8.179 0.273 RESID 26 (L): N 119.285 119.285 119.476 -0.191 RESID 26 (L): HA 4.041 4.041 3.953 0.088 RESID 26 (L): CA 57.976 57.976 58.062 -0.086 RESID 26 (L): CB 42.337 42.337 41.771 0.566 RESID 26 (L): H 7.936 7.936 7.919 0.017 RESID 27 (E): N 115.748 115.748 117.683 -1.935 RESID 27 (E): HA 4.209 4.209 4.116 0.093 RESID 27 (E): CA 58.243 58.243 59.303 -1.060 RESID 27 (E): CB 30.836 30.836 29.977 0.859 RESID 27 (E): H 8.050 8.050 8.505 -0.455 RESID 28 (S): N 113.421 113.421 112.425 0.996 RESID 28 (S): HA 4.597 4.597 4.277 0.320 RESID 28 (S): CB 65.743 65.743 63.913 1.830 RESID 28 (S): H 8.476 8.476 8.282 0.194 RESID 29 (G): N 112.001 112.001 110.481 1.520 RESID 29 (G): CA 45.893 45.893 45.309 0.584 RESID 29 (G): H 8.074 8.074 7.982 0.092 RESID 30 (L): N 120.750 120.750 119.219 1.531 RESID 30 (L): HA 4.609 4.609 4.354 0.255 RESID 30 (L): CB 44.177 44.177 42.870 1.308 RESID 30 (L): H 7.545 7.545 7.440 0.105 RESID 31 (S): N 113.993 113.993 114.262 -0.269 RESID 31 (S): HA 4.568 4.568 4.522 0.046 RESID 31 (S): CB 64.928 64.928 64.514 0.414 RESID 31 (S): H 8.326 8.326 8.244 0.082 RESID 32 (T): HA 3.606 3.606 4.043 -0.437 RESID 32 (T): CA 66.547 66.547 64.710 1.837 RESID 32 (T): CB 67.740 67.740 68.397 -0.657 RESID 33 (G): CA 46.761 46.761 46.550 0.212 RESID 33 (G): H 7.877 7.877 7.748 0.129 RESID 34 (T): N 121.948 121.948 119.524 2.424 RESID 34 (T): HA 3.737 3.737 4.072 -0.335 RESID 34 (T): CA 66.578 66.578 66.494 0.084 RESID 34 (T): CB 67.956 67.956 68.622 -0.666 RESID 34 (T): H 7.877 7.877 7.277 0.600 RESID 35 (I): N 120.301 120.301 121.162 -0.861 RESID 35 (I): HA 3.199 3.199 3.474 -0.275 RESID 35 (I): CA 65.514 65.514 65.674 -0.160 RESID 35 (I): CB 37.869 37.869 37.610 0.259 RESID 35 (I): H 7.750 7.750 7.647 0.103 RESID 36 (S): N 113.120 113.120 114.447 -1.327 RESID 36 (S): HA 3.535 3.535 3.854 -0.319 RESID 36 (S): CA 61.365 61.365 62.008 -0.643 RESID 36 (S): CB 62.114 62.114 62.264 -0.150 RESID 36 (S): H 8.322 8.322 7.590 0.732 RESID 37 (S): N 116.941 116.941 118.795 -1.854 RESID 37 (S): HA 4.196 4.196 4.195 0.001 RESID 37 (S): CA 61.201 61.201 61.903 -0.702 RESID 37 (S): CB 63.821 63.821 63.116 0.705 RESID 37 (S): H 8.096 8.096 7.474 0.622 RESID 38 (F): N 123.225 123.225 122.885 0.340 RESID 38 (F): HA 4.354 4.354 4.212 0.142 RESID 38 (F): CA 61.899 61.899 61.620 0.279 RESID 38 (F): CB 39.310 39.310 39.181 0.129 RESID 38 (F): H 8.541 8.541 8.270 0.271 RESID 39 (I): N 121.189 121.189 119.134 2.055 RESID 39 (I): HA 3.430 3.430 3.527 -0.097 RESID 39 (I): CA 65.804 65.804 65.224 0.580 RESID 39 (I): CB 37.858 37.858 37.898 -0.040 RESID 39 (I): H 8.619 8.619 8.266 0.353 RESID 40 (N): N 115.447 115.447 114.113 1.334 RESID 40 (N): HA 4.648 4.648 4.515 0.133 RESID 40 (N): CB 39.243 39.243 39.050 0.193 RESID 40 (N): H 7.547 7.547 8.155 -0.608 RESID 41 (D): N 119.335 119.335 116.170 3.165 RESID 41 (D): HA 4.393 4.393 4.314 0.079 RESID 41 (D): CA 54.531 54.531 55.272 -0.741 RESID 41 (D): CB 39.581 39.581 38.990 0.591 RESID 41 (D): H 7.933 7.933 7.647 0.286 RESID 42 (K): N 117.025 117.025 116.456 0.569 RESID 42 (K): HA 4.520 4.520 4.492 0.028 RESID 42 (K): CB 33.693 33.693 34.590 -0.897 RESID 42 (K): H 8.418 8.418 8.374 0.044 RESID 43 (Y): N 122.804 122.804 122.601 0.203 RESID 43 (Y): HA 4.663 4.663 4.347 0.316 RESID 43 (Y): CB 38.132 38.132 38.110 0.022 RESID 43 (Y): H 8.437 8.437 7.680 0.757 RESID 44 (N): CB 38.647 38.647 38.815 -0.168 RESID 45 (G): CA 45.034 45.034 43.807 1.227 RESID 46 (D): CB 40.065 40.065 40.245 -0.180 RESID 47 (N): HA 4.520 4.520 4.688 -0.168 RESID 47 (N): CA 54.705 54.705 57.481 -2.776 RESID 47 (N): CB 40.262 40.262 38.741 1.521 RESID 47 (N): H 8.291 8.291 8.395 -0.104 RESID 48 (E): N 121.849 121.849 119.799 2.050 RESID 48 (E): HA 4.127 4.127 4.098 0.029 RESID 48 (E): CA 60.052 60.052 59.787 0.265 RESID 48 (E): CB 29.155 29.155 29.520 -0.365 RESID 48 (E): H 8.695 8.695 8.776 -0.081 RESID 49 (R): N 120.467 120.467 119.592 0.875 RESID 49 (R): HA 4.105 4.105 4.002 0.103 RESID 49 (R): CA 59.130 59.130 59.442 -0.312 RESID 49 (R): CB 30.078 30.078 29.862 0.216 RESID 49 (R): H 7.958 7.958 8.339 -0.381 RESID 50 (V): N 119.496 119.496 118.421 1.075 RESID 50 (V): HA 3.362 3.362 3.461 -0.099 RESID 50 (V): CA 67.008 67.008 66.344 0.664 RESID 50 (V): CB 31.759 31.759 31.203 0.555 RESID 50 (V): H 7.767 7.767 8.004 -0.237 RESID 51 (S): N 114.856 114.856 116.018 -1.162 RESID 51 (S): HA 3.665 3.665 3.639 0.026 RESID 51 (S): CA 62.288 62.288 61.725 0.562 RESID 51 (S): CB 62.823 62.823 62.981 -0.158 RESID 51 (S): H 8.296 8.296 8.392 -0.096 RESID 52 (Q): N 120.482 120.482 118.904 1.578 RESID 52 (Q): HA 4.167 4.167 4.084 0.083 RESID 52 (Q): CA 59.179 59.179 58.487 0.692 RESID 52 (Q): CB 28.441 28.441 28.021 0.420 RESID 52 (Q): H 8.012 8.012 8.710 -0.698 RESID 53 (T): N 117.745 117.745 117.664 0.081 RESID 53 (T): HA 3.981 3.981 4.098 -0.117 RESID 53 (T): CA 67.070 67.070 66.170 0.900 RESID 53 (T): CB 68.860 68.860 68.498 0.362 RESID 53 (T): H 7.960 7.960 7.499 0.461 RESID 54 (L): N 122.166 122.166 122.028 0.138 RESID 54 (L): HA 4.334 4.334 3.858 0.476 RESID 54 (L): CA 57.483 57.483 58.223 -0.740 RESID 54 (L): CB 41.080 41.080 41.064 0.016 RESID 54 (L): H 8.376 8.376 8.335 0.041 RESID 55 (Q): N 122.381 122.381 118.700 3.681 RESID 55 (Q): HA 4.060 4.060 3.951 0.109 RESID 55 (Q): CA 59.427 59.427 59.641 -0.214 RESID 55 (Q): CB 27.548 27.548 28.281 -0.733 RESID 55 (Q): H 9.086 9.086 8.683 0.403 RESID 56 (R): N 117.595 117.595 119.014 -1.419 RESID 56 (R): HA 4.179 4.179 4.298 -0.119 RESID 56 (R): CA 57.448 57.448 59.328 -1.881 RESID 56 (R): CB 30.192 30.192 30.156 0.036 RESID 56 (R): H 7.690 7.690 7.731 -0.041 RESID 57 (W): N 120.743 120.743 122.005 -1.262 RESID 57 (W): HA 4.096 4.096 4.387 -0.291 RESID 57 (W): CA 58.856 58.856 61.685 -2.829 RESID 57 (W): CB 28.557 28.557 29.253 -0.696 RESID 57 (W): H 7.754 7.754 7.669 0.085 RESID 58 (L): N 121.472 121.472 120.366 1.106 RESID 58 (L): HA 3.680 3.680 3.522 0.158 RESID 58 (L): CA 58.178 58.178 58.176 0.002 RESID 58 (L): CB 42.947 42.947 41.828 1.119 RESID 58 (L): H 8.699 8.699 8.985 -0.286 RESID 59 (E): N 117.216 117.216 119.413 -2.197 RESID 59 (E): HA 3.957 3.957 3.959 -0.002 RESID 59 (E): CA 58.835 58.835 59.610 -0.775 RESID 59 (E): CB 29.824 29.824 29.682 0.142 RESID 59 (E): H 8.301 8.301 8.711 -0.410 RESID 60 (K): N 118.414 118.414 117.526 0.888 RESID 60 (K): HA 4.023 4.023 4.087 -0.064 RESID 60 (K): CA 57.884 57.884 58.306 -0.422 RESID 60 (K): CB 32.425 32.425 32.485 -0.060 RESID 60 (K): H 7.499 7.499 7.606 -0.107 RESID 61 (Y): N 120.082 120.082 122.201 -2.119 RESID 61 (Y): HA 3.749 3.749 3.961 -0.212 RESID 61 (Y): CA 59.050 59.050 60.955 -1.905 RESID 61 (Y): CB 38.630 38.630 38.070 0.560 RESID 61 (Y): H 7.852 7.852 7.820 0.032 RESID 62 (H): N 117.180 117.180 114.473 2.707 RESID 62 (H): HA 4.502 4.502 4.492 0.010 RESID 62 (H): CA 55.698 55.698 56.565 -0.867 RESID 62 (H): CB 30.235 30.235 30.146 0.089 RESID 62 (H): H 7.600 7.600 8.306 -0.706 N HA C CA CB H RESID 1 (M): -1.616 0.029 ----- ----- 0.875 0.328 RESID 2 (N): 1.008 -0.103 ----- ----- -1.000 0.345 RESID 3 (I): 2.486 0.118 ----- -0.515 0.000 0.002 RESID 4 (S): 1.046 0.163 ----- -0.591 0.040 -0.027 RESID 5 (D): 0.339 0.226 ----- ----- 0.110 0.143 RESID 6 (I): 4.195 0.031 ----- -0.740 0.166 -0.179 RESID 7 (R): -2.006 -0.339 ----- 0.346 0.638 -0.195 RESID 8 (A): -2.221 -0.116 ----- 0.625 0.325 -0.293 RESID 9 (G): 0.592 ----- ----- 0.790 ----- 0.575 RESID 10 (L): -1.585 0.145 ----- 0.028 1.214 0.436 RESID 11 (R): 0.452 -0.250 ----- 0.915 0.992 0.453 RESID 12 (T): -3.167 -0.080 ----- 0.639 0.663 0.772 RESID 13 (L): -1.683 0.073 ----- -0.010 1.218 -0.938 RESID 14 (V): 2.522 -0.099 ----- 0.338 0.882 -0.028 RESID 15 (E): 2.191 -0.009 ----- -1.462 0.036 0.539 RESID 16 (N): 0.171 -0.041 ----- ----- -0.848 0.285 RESID 17 (E): -1.333 0.101 ----- -0.394 1.858 -0.042 RESID 18 (E): 1.400 0.160 ----- -0.287 0.039 0.469 RESID 19 (T): -0.894 -0.196 ----- ----- -2.138 0.236 RESID 20 (T): -6.998 0.026 ----- ----- ----- -0.080 RESID 21 (F): -6.181 0.171 ----- -1.191 -0.690 0.327 RESID 22 (K): -2.137 -0.049 ----- -0.336 0.633 -0.130 RESID 23 (Q): 1.950 -0.137 ----- 0.250 -0.310 0.352 RESID 24 (I): -2.339 -0.235 ----- -0.189 0.530 -0.519 RESID 25 (A): 2.549 -0.125 ----- 1.202 0.784 0.273 RESID 26 (L): -0.191 0.088 ----- -0.086 0.566 0.017 RESID 27 (E): -1.935 0.093 ----- -1.060 0.859 -0.455 RESID 28 (S): 0.996 0.320 ----- ----- 1.830 0.194 RESID 29 (G): 1.520 ----- ----- 0.584 ----- 0.092 RESID 30 (L): 1.531 0.255 ----- ----- 1.308 0.105 RESID 31 (S): -0.269 0.046 ----- ----- 0.414 0.082 RESID 32 (T): ----- -0.437 ----- 1.837 -0.657 ----- RESID 33 (G): ----- ----- ----- 0.212 ----- 0.129 RESID 34 (T): 2.424 -0.335 ----- 0.084 -0.666 0.600 RESID 35 (I): -0.861 -0.275 ----- -0.160 0.259 0.103 RESID 36 (S): -1.327 -0.319 ----- -0.643 -0.150 0.732 RESID 37 (S): -1.854 0.001 ----- -0.702 0.705 0.622 RESID 38 (F): 0.340 0.142 ----- 0.279 0.129 0.271 RESID 39 (I): 2.055 -0.097 ----- 0.580 -0.040 0.353 RESID 40 (N): 1.334 0.133 ----- ----- 0.193 -0.608 RESID 41 (D): 3.165 0.079 ----- -0.741 0.591 0.286 RESID 42 (K): 0.569 0.028 ----- ----- -0.897 0.044 RESID 43 (Y): 0.203 0.316 ----- ----- 0.022 0.757 RESID 44 (N): ----- ----- ----- ----- -0.168 ----- RESID 45 (G): ----- ----- ----- 1.227 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.180 ----- RESID 47 (N): ----- -0.168 ----- -2.776 1.521 -0.104 RESID 48 (E): 2.050 0.029 ----- 0.265 -0.365 -0.081 RESID 49 (R): 0.875 0.103 ----- -0.312 0.216 -0.381 RESID 50 (V): 1.075 -0.099 ----- 0.664 0.555 -0.237 RESID 51 (S): -1.162 0.026 ----- 0.562 -0.158 -0.096 RESID 52 (Q): 1.578 0.083 ----- 0.692 0.420 -0.698 RESID 53 (T): 0.081 -0.117 ----- 0.900 0.362 0.461 RESID 54 (L): 0.138 0.476 ----- -0.740 0.016 0.041 RESID 55 (Q): 3.681 0.109 ----- -0.214 -0.733 0.403 RESID 56 (R): -1.419 -0.119 ----- -1.881 0.036 -0.041 RESID 57 (W): -1.262 -0.291 ----- -2.829 -0.696 0.085 RESID 58 (L): 1.106 0.158 ----- 0.002 1.119 -0.286 RESID 59 (E): -2.197 -0.002 ----- -0.775 0.142 -0.410 RESID 60 (K): 0.888 -0.064 ----- -0.422 -0.060 -0.107 RESID 61 (Y): -2.119 -0.212 ----- -1.905 0.560 0.032 RESID 62 (H): 2.707 0.010 ----- -0.867 0.089 -0.706 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 56 Average Difference: -0.044 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 65 Average Difference: -0.011 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 49 Average Difference: 0.174 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 58 Average Difference: -0.235 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 58 Average Difference: -0.074 +/- 0.379 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.524 0.032 RESID 0 (P): CA 63.199 63.199 62.986 0.213 RESID 0 (P): CB 32.310 32.310 32.402 -0.092 RESID 1 (M): N 122.140 122.140 119.513 2.627 RESID 1 (M): HA 4.507 4.507 4.811 -0.304 RESID 1 (M): CB 34.854 34.854 34.759 0.095 RESID 1 (M): H 8.665 8.665 8.200 0.465 RESID 2 (N): N 121.514 121.514 123.266 -1.752 RESID 2 (N): HA 4.807 4.807 4.689 0.118 RESID 2 (N): CB 39.205 39.205 39.477 -0.272 RESID 2 (N): H 8.927 8.927 8.468 0.459 RESID 3 (I): N 123.748 123.748 120.579 3.169 RESID 3 (I): HA 3.959 3.959 3.753 0.206 RESID 3 (I): CA 65.293 65.293 64.298 0.995 RESID 3 (I): CB 38.104 38.104 37.685 0.419 RESID 3 (I): H 8.721 8.721 8.686 0.035 RESID 4 (S): N 115.783 115.783 114.728 1.055 RESID 4 (S): HA 4.147 4.147 4.125 0.022 RESID 4 (S): CA 61.528 61.528 61.514 0.014 RESID 4 (S): CB 62.284 62.284 62.248 0.035 RESID 4 (S): H 8.386 8.386 8.420 -0.034 RESID 5 (D): N 122.493 122.493 122.508 -0.015 RESID 5 (D): HA 4.623 4.623 4.618 0.005 RESID 5 (D): CB 40.842 40.842 40.785 0.057 RESID 5 (D): H 7.855 7.855 7.853 0.002 RESID 6 (I): N 123.982 123.982 119.961 4.021 RESID 6 (I): HA 3.797 3.797 3.766 0.031 RESID 6 (I): CA 64.772 64.772 65.403 -0.631 RESID 6 (I): CB 38.324 38.324 38.106 0.218 RESID 6 (I): H 8.048 8.048 7.435 0.613 RESID 7 (R): N 118.105 118.105 118.574 -0.469 RESID 7 (R): HA 3.817 3.817 4.264 -0.447 RESID 7 (R): CA 59.732 59.732 58.956 0.776 RESID 7 (R): CB 30.047 30.047 29.708 0.339 RESID 7 (R): H 8.285 8.285 7.938 0.347 RESID 8 (A): N 118.807 118.807 122.498 -3.691 RESID 8 (A): HA 4.123 4.123 4.158 -0.035 RESID 8 (A): CA 55.093 55.093 54.737 0.356 RESID 8 (A): CB 18.553 18.553 18.091 0.462 RESID 8 (A): H 8.093 8.093 7.210 0.883 RESID 9 (G): N 107.079 107.079 106.628 0.451 RESID 9 (G): CA 47.084 47.084 47.127 -0.042 RESID 9 (G): H 8.358 8.358 7.787 0.571 RESID 10 (L): N 121.077 121.077 121.132 -0.055 RESID 10 (L): HA 4.130 4.130 3.961 0.169 RESID 10 (L): CA 57.979 57.979 57.442 0.537 RESID 10 (L): CB 42.652 42.652 41.422 1.230 RESID 10 (L): H 8.116 8.116 7.529 0.587 RESID 11 (R): N 118.227 118.227 118.955 -0.728 RESID 11 (R): HA 3.803 3.803 4.030 -0.227 RESID 11 (R): CA 60.425 60.425 59.819 0.606 RESID 11 (R): CB 30.321 30.321 30.095 0.226 RESID 11 (R): H 8.472 8.472 7.893 0.579 RESID 12 (T): N 114.121 114.121 117.530 -3.409 RESID 12 (T): HA 3.965 3.965 3.989 -0.024 RESID 12 (T): CA 66.730 66.730 66.553 0.177 RESID 12 (T): CB 69.178 69.178 68.589 0.589 RESID 12 (T): H 8.180 8.180 7.642 0.538 RESID 13 (L): N 119.606 119.606 120.807 -1.201 RESID 13 (L): HA 4.100 4.100 4.143 -0.043 RESID 13 (L): CA 58.068 58.068 57.954 0.114 RESID 13 (L): CB 43.019 43.019 41.787 1.232 RESID 13 (L): H 7.156 7.156 8.229 -1.073 RESID 14 (V): N 117.777 117.777 115.900 1.877 RESID 14 (V): HA 3.808 3.808 4.059 -0.251 RESID 14 (V): CA 65.464 65.464 65.138 0.326 RESID 14 (V): CB 31.895 31.895 30.618 1.277 RESID 14 (V): H 7.785 7.785 7.899 -0.114 RESID 15 (E): N 123.041 123.041 121.948 1.093 RESID 15 (E): HA 4.069 4.069 4.091 -0.022 RESID 15 (E): CA 57.624 57.624 59.212 -1.588 RESID 15 (E): CB 29.196 29.196 29.268 -0.072 RESID 15 (E): H 8.961 8.961 8.508 0.453 RESID 16 (N): N 114.935 114.935 114.418 0.517 RESID 16 (N): HA 4.827 4.827 4.861 -0.034 RESID 16 (N): CB 38.526 38.526 39.132 -0.606 RESID 16 (N): H 7.863 7.863 7.559 0.304 RESID 17 (E): N 113.841 113.841 115.238 -1.397 RESID 17 (E): HA 4.070 4.070 4.002 0.068 RESID 17 (E): CA 57.624 57.624 57.930 -0.306 RESID 17 (E): CB 29.144 29.144 27.503 1.641 RESID 17 (E): H 8.008 8.008 8.128 -0.120 RESID 18 (E): N 117.787 117.787 116.248 1.539 RESID 18 (E): HA 4.310 4.310 4.212 0.098 RESID 18 (E): CA 58.253 58.253 58.345 -0.092 RESID 18 (E): CB 30.377 30.377 30.202 0.175 RESID 18 (E): H 8.517 8.517 8.203 0.314 RESID 19 (T): N 110.292 110.292 111.757 -1.465 RESID 19 (T): HA 4.562 4.562 4.647 -0.085 RESID 19 (T): CB 68.196 68.196 70.714 -2.518 RESID 19 (T): H 7.457 7.457 7.326 0.131 RESID 20 (T): N 109.626 109.626 113.106 -3.480 RESID 20 (T): HA 4.633 4.633 4.657 -0.024 RESID 20 (T): H 8.188 8.188 8.076 0.112 RESID 21 (F): N 118.935 118.935 121.467 -2.532 RESID 21 (F): HA 4.238 4.238 4.077 0.161 RESID 21 (F): CA 60.267 60.267 62.241 -1.974 RESID 21 (F): CB 37.796 37.796 38.357 -0.561 RESID 21 (F): H 8.714 8.714 8.779 -0.065 RESID 22 (K): N 116.962 116.962 117.810 -0.848 RESID 22 (K): HA 3.881 3.881 3.983 -0.102 RESID 22 (K): CA 59.589 59.589 59.950 -0.361 RESID 22 (K): CB 32.513 32.513 31.948 0.565 RESID 22 (K): H 8.234 8.234 8.491 -0.257 RESID 23 (Q): N 121.042 121.042 119.896 1.146 RESID 23 (Q): HA 3.975 3.975 4.137 -0.162 RESID 23 (Q): CA 58.974 58.974 58.493 0.481 RESID 23 (Q): CB 27.940 27.940 28.184 -0.244 RESID 23 (Q): H 7.859 7.859 7.735 0.124 RESID 24 (I): N 118.125 118.125 120.003 -1.878 RESID 24 (I): HA 2.842 2.842 3.378 -0.536 RESID 24 (I): CA 65.094 65.094 65.338 -0.243 RESID 24 (I): CB 37.778 37.778 37.312 0.466 RESID 24 (I): H 7.871 7.871 8.616 -0.745 RESID 25 (A): N 125.380 125.380 123.149 2.231 RESID 25 (A): HA 3.855 3.855 4.070 -0.215 RESID 25 (A): CA 55.982 55.982 54.787 1.195 RESID 25 (A): CB 19.314 19.314 18.626 0.688 RESID 25 (A): H 8.452 8.452 7.788 0.664 RESID 26 (L): N 119.285 119.285 118.126 1.159 RESID 26 (L): HA 4.041 4.041 4.054 -0.013 RESID 26 (L): CA 57.976 57.976 57.695 0.281 RESID 26 (L): CB 42.337 42.337 41.797 0.540 RESID 26 (L): H 7.936 7.936 8.179 -0.243 RESID 27 (E): N 115.748 115.748 118.346 -2.598 RESID 27 (E): HA 4.209 4.209 4.251 -0.042 RESID 27 (E): CA 58.243 58.243 58.694 -0.451 RESID 27 (E): CB 30.836 30.836 30.299 0.537 RESID 27 (E): H 8.050 8.050 8.140 -0.090 RESID 28 (S): N 113.421 113.421 112.587 0.834 RESID 28 (S): HA 4.597 4.597 4.333 0.264 RESID 28 (S): CB 65.743 65.743 64.344 1.399 RESID 28 (S): H 8.476 8.476 8.361 0.115 RESID 29 (G): N 112.001 112.001 110.699 1.302 RESID 29 (G): CA 45.893 45.893 45.668 0.225 RESID 29 (G): H 8.074 8.074 7.864 0.210 RESID 30 (L): N 120.750 120.750 119.617 1.133 RESID 30 (L): HA 4.609 4.609 4.410 0.199 RESID 30 (L): CB 44.177 44.177 42.599 1.578 RESID 30 (L): H 7.545 7.545 7.279 0.266 RESID 31 (S): N 113.993 113.993 115.151 -1.158 RESID 31 (S): HA 4.568 4.568 4.548 0.020 RESID 31 (S): CB 64.928 64.928 64.529 0.399 RESID 31 (S): H 8.326 8.326 8.379 -0.053 RESID 32 (T): HA 3.606 3.606 4.121 -0.515 RESID 32 (T): CA 66.547 66.547 65.571 0.976 RESID 32 (T): CB 67.740 67.740 68.759 -1.019 RESID 33 (G): CA 46.761 46.761 46.776 -0.015 RESID 33 (G): H 7.877 7.877 8.451 -0.574 RESID 34 (T): N 121.948 121.948 119.880 2.068 RESID 34 (T): HA 3.737 3.737 3.637 0.100 RESID 34 (T): CA 66.578 66.578 66.313 0.265 RESID 34 (T): CB 67.956 67.956 68.402 -0.446 RESID 34 (T): H 7.877 7.877 7.310 0.567 RESID 35 (I): N 120.301 120.301 121.197 -0.896 RESID 35 (I): HA 3.199 3.199 3.478 -0.279 RESID 35 (I): CA 65.514 65.514 65.731 -0.216 RESID 35 (I): CB 37.869 37.869 37.718 0.151 RESID 35 (I): H 7.750 7.750 7.427 0.323 RESID 36 (S): N 113.120 113.120 114.386 -1.266 RESID 36 (S): HA 3.535 3.535 4.164 -0.629 RESID 36 (S): CA 61.365 61.365 61.513 -0.148 RESID 36 (S): CB 62.114 62.114 62.356 -0.242 RESID 36 (S): H 8.322 8.322 7.681 0.641 RESID 37 (S): N 116.941 116.941 118.839 -1.898 RESID 37 (S): HA 4.196 4.196 4.177 0.019 RESID 37 (S): CA 61.201 61.201 61.357 -0.156 RESID 37 (S): CB 63.821 63.821 63.220 0.601 RESID 37 (S): H 8.096 8.096 7.960 0.136 RESID 38 (F): N 123.225 123.225 122.808 0.417 RESID 38 (F): HA 4.354 4.354 4.235 0.119 RESID 38 (F): CA 61.899 61.899 61.834 0.065 RESID 38 (F): CB 39.310 39.310 39.119 0.191 RESID 38 (F): H 8.541 8.541 8.546 -0.005 RESID 39 (I): N 121.189 121.189 119.710 1.479 RESID 39 (I): HA 3.430 3.430 3.441 -0.011 RESID 39 (I): CA 65.804 65.804 65.260 0.544 RESID 39 (I): CB 37.858 37.858 37.895 -0.037 RESID 39 (I): H 8.619 8.619 8.399 0.220 RESID 40 (N): N 115.447 115.447 116.219 -0.772 RESID 40 (N): HA 4.648 4.648 4.538 0.110 RESID 40 (N): CB 39.243 39.243 38.723 0.520 RESID 40 (N): H 7.547 7.547 7.923 -0.376 RESID 41 (D): N 119.335 119.335 117.734 1.601 RESID 41 (D): HA 4.393 4.393 4.187 0.206 RESID 41 (D): CA 54.531 54.531 55.619 -1.088 RESID 41 (D): CB 39.581 39.581 39.362 0.219 RESID 41 (D): H 7.933 7.933 7.826 0.107 RESID 42 (K): N 117.025 117.025 116.252 0.773 RESID 42 (K): HA 4.520 4.520 4.472 0.048 RESID 42 (K): CB 33.693 33.693 34.739 -1.046 RESID 42 (K): H 8.418 8.418 8.248 0.170 RESID 43 (Y): N 122.804 122.804 121.750 1.054 RESID 43 (Y): HA 4.663 4.663 4.440 0.223 RESID 43 (Y): CB 38.132 38.132 39.602 -1.470 RESID 43 (Y): H 8.437 8.437 7.748 0.689 RESID 44 (N): CB 38.647 38.647 40.618 -1.971 RESID 45 (G): CA 45.034 45.034 45.121 -0.087 RESID 46 (D): CB 40.065 40.065 40.202 -0.137 RESID 47 (N): HA 4.520 4.520 4.752 -0.232 RESID 47 (N): CA 54.705 54.705 56.486 -1.782 RESID 47 (N): CB 40.262 40.262 38.592 1.670 RESID 47 (N): H 8.291 8.291 8.793 -0.502 RESID 48 (E): N 121.849 121.849 119.646 2.203 RESID 48 (E): HA 4.127 4.127 4.214 -0.087 RESID 48 (E): CA 60.052 60.052 59.337 0.715 RESID 48 (E): CB 29.155 29.155 29.479 -0.324 RESID 48 (E): H 8.695 8.695 8.927 -0.232 RESID 49 (R): N 120.467 120.467 120.668 -0.201 RESID 49 (R): HA 4.105 4.105 4.116 -0.011 RESID 49 (R): CA 59.130 59.130 58.660 0.471 RESID 49 (R): CB 30.078 30.078 29.651 0.427 RESID 49 (R): H 7.958 7.958 7.659 0.299 RESID 50 (V): N 119.496 119.496 118.868 0.628 RESID 50 (V): HA 3.362 3.362 3.409 -0.047 RESID 50 (V): CA 67.008 67.008 67.037 -0.029 RESID 50 (V): CB 31.759 31.759 31.436 0.323 RESID 50 (V): H 7.767 7.767 8.046 -0.279 RESID 51 (S): N 114.856 114.856 115.137 -0.281 RESID 51 (S): HA 3.665 3.665 3.800 -0.135 RESID 51 (S): CA 62.288 62.288 61.842 0.446 RESID 51 (S): CB 62.823 62.823 62.929 -0.106 RESID 51 (S): H 8.296 8.296 8.429 -0.133 RESID 52 (Q): N 120.482 120.482 120.472 0.010 RESID 52 (Q): HA 4.167 4.167 4.144 0.023 RESID 52 (Q): CA 59.179 59.179 58.437 0.742 RESID 52 (Q): CB 28.441 28.441 28.246 0.195 RESID 52 (Q): H 8.012 8.012 7.729 0.283 RESID 53 (T): N 117.745 117.745 117.443 0.302 RESID 53 (T): HA 3.981 3.981 4.068 -0.087 RESID 53 (T): CA 67.070 67.070 66.550 0.520 RESID 53 (T): CB 68.860 68.860 68.530 0.330 RESID 53 (T): H 7.960 7.960 7.985 -0.025 RESID 54 (L): N 122.166 122.166 121.742 0.424 RESID 54 (L): HA 4.334 4.334 3.871 0.463 RESID 54 (L): CA 57.483 57.483 57.814 -0.331 RESID 54 (L): CB 41.080 41.080 41.224 -0.144 RESID 54 (L): H 8.376 8.376 8.214 0.162 RESID 55 (Q): N 122.381 122.381 118.886 3.495 RESID 55 (Q): HA 4.060 4.060 4.017 0.043 RESID 55 (Q): CA 59.427 59.427 59.740 -0.313 RESID 55 (Q): CB 27.548 27.548 28.382 -0.834 RESID 55 (Q): H 9.086 9.086 8.205 0.881 RESID 56 (R): N 117.595 117.595 119.361 -1.766 RESID 56 (R): HA 4.179 4.179 4.056 0.123 RESID 56 (R): CA 57.448 57.448 59.383 -1.935 RESID 56 (R): CB 30.192 30.192 30.103 0.089 RESID 56 (R): H 7.690 7.690 7.636 0.054 RESID 57 (W): N 120.743 120.743 121.755 -1.012 RESID 57 (W): HA 4.096 4.096 4.374 -0.278 RESID 57 (W): CA 58.856 58.856 60.934 -2.079 RESID 57 (W): CB 28.557 28.557 29.483 -0.926 RESID 57 (W): H 7.754 7.754 7.680 0.074 RESID 58 (L): N 121.472 121.472 120.573 0.899 RESID 58 (L): HA 3.680 3.680 3.905 -0.225 RESID 58 (L): CA 58.178 58.178 58.697 -0.519 RESID 58 (L): CB 42.947 42.947 41.928 1.019 RESID 58 (L): H 8.699 8.699 8.838 -0.139 RESID 59 (E): N 117.216 117.216 119.412 -2.196 RESID 59 (E): HA 3.957 3.957 4.032 -0.075 RESID 59 (E): CA 58.835 58.835 59.620 -0.785 RESID 59 (E): CB 29.824 29.824 29.306 0.518 RESID 59 (E): H 8.301 8.301 8.547 -0.246 RESID 60 (K): N 118.414 118.414 117.483 0.931 RESID 60 (K): HA 4.023 4.023 4.048 -0.025 RESID 60 (K): CA 57.884 57.884 58.624 -0.740 RESID 60 (K): CB 32.425 32.425 32.008 0.416 RESID 60 (K): H 7.499 7.499 7.539 -0.040 RESID 61 (Y): N 120.082 120.082 120.125 -0.043 RESID 61 (Y): HA 3.749 3.749 3.832 -0.083 RESID 61 (Y): CA 59.050 59.050 60.781 -1.731 RESID 61 (Y): CB 38.630 38.630 38.355 0.275 RESID 61 (Y): H 7.852 7.852 7.696 0.156 RESID 62 (H): N 117.180 117.180 113.147 4.033 RESID 62 (H): HA 4.502 4.502 4.661 -0.159 RESID 62 (H): CA 55.698 55.698 56.770 -1.072 RESID 62 (H): CB 30.235 30.235 30.515 -0.280 RESID 62 (H): H 7.600 7.600 8.196 -0.596 N HA C CA CB H RESID 1 (M): 2.627 -0.304 ----- ----- 0.095 0.465 RESID 2 (N): -1.752 0.118 ----- ----- -0.272 0.459 RESID 3 (I): 3.169 0.206 ----- 0.995 0.419 0.035 RESID 4 (S): 1.055 0.022 ----- 0.014 0.035 -0.034 RESID 5 (D): -0.015 0.005 ----- ----- 0.057 0.002 RESID 6 (I): 4.021 0.031 ----- -0.631 0.218 0.613 RESID 7 (R): -0.469 -0.447 ----- 0.776 0.339 0.347 RESID 8 (A): -3.691 -0.035 ----- 0.356 0.462 0.883 RESID 9 (G): 0.451 ----- ----- -0.042 ----- 0.571 RESID 10 (L): -0.055 0.169 ----- 0.537 1.230 0.587 RESID 11 (R): -0.728 -0.227 ----- 0.606 0.226 0.579 RESID 12 (T): -3.409 -0.024 ----- 0.177 0.589 0.538 RESID 13 (L): -1.201 -0.043 ----- 0.114 1.232 -1.073 RESID 14 (V): 1.877 -0.251 ----- 0.326 1.277 -0.114 RESID 15 (E): 1.093 -0.022 ----- -1.588 -0.072 0.453 RESID 16 (N): 0.517 -0.034 ----- ----- -0.606 0.304 RESID 17 (E): -1.397 0.068 ----- -0.306 1.641 -0.120 RESID 18 (E): 1.539 0.098 ----- -0.092 0.175 0.314 RESID 19 (T): -1.465 -0.085 ----- ----- -2.518 0.131 RESID 20 (T): -3.480 -0.024 ----- ----- ----- 0.112 RESID 21 (F): -2.532 0.161 ----- -1.974 -0.561 -0.065 RESID 22 (K): -0.848 -0.102 ----- -0.361 0.565 -0.257 RESID 23 (Q): 1.146 -0.162 ----- 0.481 -0.244 0.124 RESID 24 (I): -1.878 -0.536 ----- -0.243 0.466 -0.745 RESID 25 (A): 2.231 -0.215 ----- 1.195 0.688 0.664 RESID 26 (L): 1.159 -0.013 ----- 0.281 0.540 -0.243 RESID 27 (E): -2.598 -0.042 ----- -0.451 0.537 -0.090 RESID 28 (S): 0.834 0.264 ----- ----- 1.399 0.115 RESID 29 (G): 1.302 ----- ----- 0.225 ----- 0.210 RESID 30 (L): 1.133 0.199 ----- ----- 1.578 0.266 RESID 31 (S): -1.158 0.020 ----- ----- 0.399 -0.053 RESID 32 (T): ----- -0.515 ----- 0.976 -1.019 ----- RESID 33 (G): ----- ----- ----- -0.015 ----- -0.574 RESID 34 (T): 2.068 0.100 ----- 0.265 -0.446 0.567 RESID 35 (I): -0.896 -0.279 ----- -0.216 0.151 0.323 RESID 36 (S): -1.266 -0.629 ----- -0.148 -0.242 0.641 RESID 37 (S): -1.898 0.019 ----- -0.156 0.601 0.136 RESID 38 (F): 0.417 0.119 ----- 0.065 0.191 -0.005 RESID 39 (I): 1.479 -0.011 ----- 0.544 -0.037 0.220 RESID 40 (N): -0.772 0.110 ----- ----- 0.520 -0.376 RESID 41 (D): 1.601 0.206 ----- -1.088 0.219 0.107 RESID 42 (K): 0.773 0.048 ----- ----- -1.046 0.170 RESID 43 (Y): 1.054 0.223 ----- ----- -1.470 0.689 RESID 44 (N): ----- ----- ----- ----- -1.971 ----- RESID 45 (G): ----- ----- ----- -0.087 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.137 ----- RESID 47 (N): ----- -0.232 ----- -1.782 1.670 -0.502 RESID 48 (E): 2.203 -0.087 ----- 0.715 -0.324 -0.232 RESID 49 (R): -0.201 -0.011 ----- 0.471 0.427 0.299 RESID 50 (V): 0.628 -0.047 ----- -0.029 0.323 -0.279 RESID 51 (S): -0.281 -0.135 ----- 0.446 -0.106 -0.133 RESID 52 (Q): 0.010 0.023 ----- 0.742 0.195 0.283 RESID 53 (T): 0.302 -0.087 ----- 0.520 0.330 -0.025 RESID 54 (L): 0.424 0.463 ----- -0.331 -0.144 0.162 RESID 55 (Q): 3.495 0.043 ----- -0.313 -0.834 0.881 RESID 56 (R): -1.766 0.123 ----- -1.935 0.089 0.054 RESID 57 (W): -1.012 -0.278 ----- -2.079 -0.926 0.074 RESID 58 (L): 0.899 -0.225 ----- -0.519 1.019 -0.139 RESID 59 (E): -2.196 -0.075 ----- -0.785 0.518 -0.246 RESID 60 (K): 0.931 -0.025 ----- -0.740 0.416 -0.040 RESID 61 (Y): -0.043 -0.083 ----- -1.731 0.275 0.156 RESID 62 (H): 4.033 -0.159 ----- -1.072 -0.280 -0.596 DATA CS_STAT_INFO N RMS: 1.797 ppm Count: 56 Average Difference: -0.133 +/- 1.808 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 65 Average Difference: 0.016 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 49 Average Difference: 0.157 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 58 Average Difference: -0.134 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 58 Average Difference: -0.114 +/- 0.394 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.684 -0.128 RESID 0 (P): CA 63.199 63.199 62.659 0.540 RESID 0 (P): CB 32.310 32.310 32.436 -0.126 RESID 1 (M): N 122.140 122.140 116.549 5.591 RESID 1 (M): HA 4.507 4.507 4.735 -0.228 RESID 1 (M): CB 34.854 34.854 34.783 0.071 RESID 1 (M): H 8.665 8.665 8.217 0.448 RESID 2 (N): N 121.514 121.514 118.442 3.072 RESID 2 (N): HA 4.807 4.807 5.112 -0.305 RESID 2 (N): CB 39.205 39.205 41.441 -2.236 RESID 2 (N): H 8.927 8.927 8.869 0.058 RESID 3 (I): N 123.748 123.748 121.398 2.350 RESID 3 (I): HA 3.959 3.959 3.858 0.101 RESID 3 (I): CA 65.293 65.293 65.838 -0.545 RESID 3 (I): CB 38.104 38.104 37.878 0.226 RESID 3 (I): H 8.721 8.721 8.571 0.150 RESID 4 (S): N 115.783 115.783 115.221 0.562 RESID 4 (S): HA 4.147 4.147 4.060 0.087 RESID 4 (S): CA 61.528 61.528 61.576 -0.048 RESID 4 (S): CB 62.284 62.284 62.328 -0.044 RESID 4 (S): H 8.386 8.386 8.319 0.067 RESID 5 (D): N 122.493 122.493 123.629 -1.136 RESID 5 (D): HA 4.623 4.623 4.359 0.264 RESID 5 (D): CB 40.842 40.842 40.397 0.445 RESID 5 (D): H 7.855 7.855 7.731 0.124 RESID 6 (I): N 123.982 123.982 119.637 4.345 RESID 6 (I): HA 3.797 3.797 3.725 0.072 RESID 6 (I): CA 64.772 64.772 65.584 -0.812 RESID 6 (I): CB 38.324 38.324 38.064 0.260 RESID 6 (I): H 8.048 8.048 7.852 0.196 RESID 7 (R): N 118.105 118.105 119.529 -1.424 RESID 7 (R): HA 3.817 3.817 4.215 -0.398 RESID 7 (R): CA 59.732 59.732 59.324 0.408 RESID 7 (R): CB 30.047 30.047 29.541 0.506 RESID 7 (R): H 8.285 8.285 7.977 0.308 RESID 8 (A): N 118.807 118.807 120.374 -1.567 RESID 8 (A): HA 4.123 4.123 4.250 -0.127 RESID 8 (A): CA 55.093 55.093 54.094 0.998 RESID 8 (A): CB 18.553 18.553 18.124 0.429 RESID 8 (A): H 8.093 8.093 8.313 -0.220 RESID 9 (G): N 107.079 107.079 106.535 0.544 RESID 9 (G): CA 47.084 47.084 45.791 1.293 RESID 9 (G): H 8.358 8.358 7.438 0.920 RESID 10 (L): N 121.077 121.077 122.907 -1.830 RESID 10 (L): HA 4.130 4.130 3.960 0.170 RESID 10 (L): CA 57.979 57.979 57.524 0.455 RESID 10 (L): CB 42.652 42.652 41.383 1.269 RESID 10 (L): H 8.116 8.116 7.765 0.351 RESID 11 (R): N 118.227 118.227 118.493 -0.266 RESID 11 (R): HA 3.803 3.803 3.946 -0.143 RESID 11 (R): CA 60.425 60.425 59.503 0.922 RESID 11 (R): CB 30.321 30.321 29.114 1.207 RESID 11 (R): H 8.472 8.472 7.791 0.681 RESID 12 (T): N 114.121 114.121 116.931 -2.810 RESID 12 (T): HA 3.965 3.965 4.026 -0.061 RESID 12 (T): CA 66.730 66.730 65.618 1.112 RESID 12 (T): CB 69.178 69.178 68.607 0.571 RESID 12 (T): H 8.180 8.180 7.687 0.493 RESID 13 (L): N 119.606 119.606 121.007 -1.401 RESID 13 (L): HA 4.100 4.100 4.116 -0.016 RESID 13 (L): CA 58.068 58.068 58.068 0.000 RESID 13 (L): CB 43.019 43.019 41.410 1.609 RESID 13 (L): H 7.156 7.156 7.553 -0.397 RESID 14 (V): N 117.777 117.777 113.576 4.201 RESID 14 (V): HA 3.808 3.808 3.914 -0.106 RESID 14 (V): CA 65.464 65.464 64.603 0.861 RESID 14 (V): CB 31.895 31.895 31.343 0.552 RESID 14 (V): H 7.785 7.785 7.600 0.185 RESID 15 (E): N 123.041 123.041 119.964 3.077 RESID 15 (E): HA 4.069 4.069 4.176 -0.107 RESID 15 (E): CA 57.624 57.624 58.408 -0.784 RESID 15 (E): CB 29.196 29.196 29.313 -0.117 RESID 15 (E): H 8.961 8.961 7.683 1.278 RESID 16 (N): N 114.935 114.935 115.703 -0.768 RESID 16 (N): HA 4.827 4.827 4.780 0.047 RESID 16 (N): CB 38.526 38.526 39.087 -0.561 RESID 16 (N): H 7.863 7.863 7.886 -0.023 RESID 17 (E): N 113.841 113.841 115.270 -1.429 RESID 17 (E): HA 4.070 4.070 4.028 0.042 RESID 17 (E): CA 57.624 57.624 57.556 0.068 RESID 17 (E): CB 29.144 29.144 27.384 1.760 RESID 17 (E): H 8.008 8.008 7.593 0.415 RESID 18 (E): N 117.787 117.787 115.728 2.059 RESID 18 (E): HA 4.310 4.310 4.163 0.147 RESID 18 (E): CA 58.253 58.253 58.350 -0.097 RESID 18 (E): CB 30.377 30.377 30.376 0.001 RESID 18 (E): H 8.517 8.517 8.094 0.423 RESID 19 (T): N 110.292 110.292 109.640 0.652 RESID 19 (T): HA 4.562 4.562 4.510 0.052 RESID 19 (T): CB 68.196 68.196 70.239 -2.043 RESID 19 (T): H 7.457 7.457 7.476 -0.019 RESID 20 (T): N 109.626 109.626 112.421 -2.795 RESID 20 (T): HA 4.633 4.633 4.623 0.010 RESID 20 (T): H 8.188 8.188 7.818 0.370 RESID 21 (F): N 118.935 118.935 121.410 -2.475 RESID 21 (F): HA 4.238 4.238 4.041 0.197 RESID 21 (F): CA 60.267 60.267 62.234 -1.967 RESID 21 (F): CB 37.796 37.796 38.140 -0.344 RESID 21 (F): H 8.714 8.714 8.691 0.023 RESID 22 (K): N 116.962 116.962 118.528 -1.566 RESID 22 (K): HA 3.881 3.881 4.070 -0.189 RESID 22 (K): CA 59.589 59.589 59.722 -0.133 RESID 22 (K): CB 32.513 32.513 31.935 0.578 RESID 22 (K): H 8.234 8.234 8.388 -0.154 RESID 23 (Q): N 121.042 121.042 119.805 1.237 RESID 23 (Q): HA 3.975 3.975 4.129 -0.154 RESID 23 (Q): CA 58.974 58.974 58.448 0.526 RESID 23 (Q): CB 27.940 27.940 28.235 -0.295 RESID 23 (Q): H 7.859 7.859 7.644 0.215 RESID 24 (I): N 118.125 118.125 120.420 -2.295 RESID 24 (I): HA 2.842 2.842 3.097 -0.255 RESID 24 (I): CA 65.094 65.094 65.262 -0.168 RESID 24 (I): CB 37.778 37.778 37.235 0.543 RESID 24 (I): H 7.871 7.871 8.516 -0.645 RESID 25 (A): N 125.380 125.380 123.101 2.279 RESID 25 (A): HA 3.855 3.855 4.003 -0.148 RESID 25 (A): CA 55.982 55.982 54.798 1.184 RESID 25 (A): CB 19.314 19.314 18.495 0.819 RESID 25 (A): H 8.452 8.452 8.148 0.304 RESID 26 (L): N 119.285 119.285 119.627 -0.342 RESID 26 (L): HA 4.041 4.041 3.960 0.081 RESID 26 (L): CA 57.976 57.976 58.120 -0.144 RESID 26 (L): CB 42.337 42.337 41.843 0.494 RESID 26 (L): H 7.936 7.936 8.073 -0.137 RESID 27 (E): N 115.748 115.748 117.283 -1.535 RESID 27 (E): HA 4.209 4.209 4.179 0.030 RESID 27 (E): CA 58.243 58.243 59.113 -0.870 RESID 27 (E): CB 30.836 30.836 30.103 0.733 RESID 27 (E): H 8.050 8.050 8.431 -0.381 RESID 28 (S): N 113.421 113.421 111.789 1.632 RESID 28 (S): HA 4.597 4.597 4.279 0.318 RESID 28 (S): CB 65.743 65.743 64.325 1.418 RESID 28 (S): H 8.476 8.476 8.221 0.255 RESID 29 (G): N 112.001 112.001 110.857 1.144 RESID 29 (G): CA 45.893 45.893 45.076 0.817 RESID 29 (G): H 8.074 8.074 7.928 0.146 RESID 30 (L): N 120.750 120.750 120.223 0.527 RESID 30 (L): HA 4.609 4.609 4.300 0.309 RESID 30 (L): CB 44.177 44.177 42.658 1.519 RESID 30 (L): H 7.545 7.545 7.451 0.094 RESID 31 (S): N 113.993 113.993 113.492 0.501 RESID 31 (S): HA 4.568 4.568 4.651 -0.083 RESID 31 (S): CB 64.928 64.928 64.953 -0.025 RESID 31 (S): H 8.326 8.326 8.078 0.248 RESID 32 (T): HA 3.606 3.606 4.070 -0.464 RESID 32 (T): CA 66.547 66.547 66.491 0.056 RESID 32 (T): CB 67.740 67.740 68.528 -0.788 RESID 33 (G): CA 46.761 46.761 46.803 -0.042 RESID 33 (G): H 7.877 7.877 7.891 -0.014 RESID 34 (T): N 121.948 121.948 119.580 2.368 RESID 34 (T): HA 3.737 3.737 3.301 0.436 RESID 34 (T): CA 66.578 66.578 66.076 0.502 RESID 34 (T): CB 67.956 67.956 68.500 -0.544 RESID 34 (T): H 7.877 7.877 7.281 0.596 RESID 35 (I): N 120.301 120.301 120.802 -0.501 RESID 35 (I): HA 3.199 3.199 3.491 -0.292 RESID 35 (I): CA 65.514 65.514 65.948 -0.434 RESID 35 (I): CB 37.869 37.869 37.628 0.241 RESID 35 (I): H 7.750 7.750 7.631 0.119 RESID 36 (S): N 113.120 113.120 114.254 -1.134 RESID 36 (S): HA 3.535 3.535 4.040 -0.505 RESID 36 (S): CA 61.365 61.365 61.346 0.019 RESID 36 (S): CB 62.114 62.114 62.083 0.031 RESID 36 (S): H 8.322 8.322 7.521 0.801 RESID 37 (S): N 116.941 116.941 117.937 -0.996 RESID 37 (S): HA 4.196 4.196 4.211 -0.015 RESID 37 (S): CA 61.201 61.201 61.431 -0.230 RESID 37 (S): CB 63.821 63.821 63.000 0.821 RESID 37 (S): H 8.096 8.096 7.694 0.402 RESID 38 (F): N 123.225 123.225 123.124 0.101 RESID 38 (F): HA 4.354 4.354 4.227 0.127 RESID 38 (F): CA 61.899 61.899 61.856 0.042 RESID 38 (F): CB 39.310 39.310 39.129 0.181 RESID 38 (F): H 8.541 8.541 8.216 0.325 RESID 39 (I): N 121.189 121.189 120.189 1.000 RESID 39 (I): HA 3.430 3.430 3.510 -0.080 RESID 39 (I): CA 65.804 65.804 65.762 0.042 RESID 39 (I): CB 37.858 37.858 37.667 0.191 RESID 39 (I): H 8.619 8.619 8.580 0.039 RESID 40 (N): N 115.447 115.447 117.724 -2.277 RESID 40 (N): HA 4.648 4.648 4.535 0.113 RESID 40 (N): CB 39.243 39.243 38.693 0.550 RESID 40 (N): H 7.547 7.547 8.156 -0.609 RESID 41 (D): N 119.335 119.335 117.889 1.446 RESID 41 (D): HA 4.393 4.393 4.238 0.155 RESID 41 (D): CA 54.531 54.531 55.544 -1.013 RESID 41 (D): CB 39.581 39.581 39.456 0.125 RESID 41 (D): H 7.933 7.933 7.812 0.121 RESID 42 (K): N 117.025 117.025 116.027 0.998 RESID 42 (K): HA 4.520 4.520 4.483 0.037 RESID 42 (K): CB 33.693 33.693 34.657 -0.964 RESID 42 (K): H 8.418 8.418 8.408 0.010 RESID 43 (Y): N 122.804 122.804 121.834 0.970 RESID 43 (Y): HA 4.663 4.663 4.349 0.314 RESID 43 (Y): CB 38.132 38.132 39.293 -1.161 RESID 43 (Y): H 8.437 8.437 7.719 0.718 RESID 44 (N): CB 38.647 38.647 40.141 -1.494 RESID 45 (G): CA 45.034 45.034 45.678 -0.644 RESID 46 (D): CB 40.065 40.065 40.696 -0.631 RESID 47 (N): HA 4.520 4.520 4.691 -0.171 RESID 47 (N): CA 54.705 54.705 55.547 -0.842 RESID 47 (N): CB 40.262 40.262 38.733 1.529 RESID 47 (N): H 8.291 8.291 8.764 -0.473 RESID 48 (E): N 121.849 121.849 120.062 1.787 RESID 48 (E): HA 4.127 4.127 4.138 -0.011 RESID 48 (E): CA 60.052 60.052 59.749 0.303 RESID 48 (E): CB 29.155 29.155 29.421 -0.266 RESID 48 (E): H 8.695 8.695 8.852 -0.157 RESID 49 (R): N 120.467 120.467 119.908 0.559 RESID 49 (R): HA 4.105 4.105 4.124 -0.019 RESID 49 (R): CA 59.130 59.130 59.095 0.035 RESID 49 (R): CB 30.078 30.078 29.912 0.166 RESID 49 (R): H 7.958 7.958 7.589 0.369 RESID 50 (V): N 119.496 119.496 119.123 0.373 RESID 50 (V): HA 3.362 3.362 3.546 -0.184 RESID 50 (V): CA 67.008 67.008 66.513 0.495 RESID 50 (V): CB 31.759 31.759 31.590 0.170 RESID 50 (V): H 7.767 7.767 7.553 0.214 RESID 51 (S): N 114.856 114.856 115.808 -0.952 RESID 51 (S): HA 3.665 3.665 3.649 0.016 RESID 51 (S): CA 62.288 62.288 61.907 0.381 RESID 51 (S): CB 62.823 62.823 62.597 0.226 RESID 51 (S): H 8.296 8.296 8.351 -0.055 RESID 52 (Q): N 120.482 120.482 120.132 0.350 RESID 52 (Q): HA 4.167 4.167 4.126 0.041 RESID 52 (Q): CA 59.179 59.179 58.717 0.462 RESID 52 (Q): CB 28.441 28.441 28.219 0.222 RESID 52 (Q): H 8.012 8.012 8.188 -0.176 RESID 53 (T): N 117.745 117.745 117.283 0.462 RESID 53 (T): HA 3.981 3.981 4.078 -0.097 RESID 53 (T): CA 67.070 67.070 66.765 0.305 RESID 53 (T): CB 68.860 68.860 68.385 0.475 RESID 53 (T): H 7.960 7.960 7.361 0.599 RESID 54 (L): N 122.166 122.166 121.610 0.556 RESID 54 (L): HA 4.334 4.334 3.857 0.477 RESID 54 (L): CA 57.483 57.483 57.933 -0.450 RESID 54 (L): CB 41.080 41.080 41.066 0.014 RESID 54 (L): H 8.376 8.376 8.069 0.307 RESID 55 (Q): N 122.381 122.381 118.843 3.538 RESID 55 (Q): HA 4.060 4.060 3.960 0.100 RESID 55 (Q): CA 59.427 59.427 59.807 -0.380 RESID 55 (Q): CB 27.548 27.548 28.351 -0.803 RESID 55 (Q): H 9.086 9.086 8.617 0.469 RESID 56 (R): N 117.595 117.595 118.537 -0.942 RESID 56 (R): HA 4.179 4.179 4.321 -0.142 RESID 56 (R): CA 57.448 57.448 59.523 -2.075 RESID 56 (R): CB 30.192 30.192 30.142 0.049 RESID 56 (R): H 7.690 7.690 7.710 -0.020 RESID 57 (W): N 120.743 120.743 121.626 -0.883 RESID 57 (W): HA 4.096 4.096 4.456 -0.360 RESID 57 (W): CA 58.856 58.856 61.492 -2.636 RESID 57 (W): CB 28.557 28.557 29.431 -0.874 RESID 57 (W): H 7.754 7.754 7.414 0.340 RESID 58 (L): N 121.472 121.472 120.847 0.625 RESID 58 (L): HA 3.680 3.680 3.810 -0.130 RESID 58 (L): CA 58.178 58.178 58.462 -0.284 RESID 58 (L): CB 42.947 42.947 41.824 1.123 RESID 58 (L): H 8.699 8.699 9.061 -0.362 RESID 59 (E): N 117.216 117.216 118.227 -1.011 RESID 59 (E): HA 3.957 3.957 3.831 0.126 RESID 59 (E): CA 58.835 58.835 60.077 -1.242 RESID 59 (E): CB 29.824 29.824 29.532 0.292 RESID 59 (E): H 8.301 8.301 8.885 -0.584 RESID 60 (K): N 118.414 118.414 117.166 1.248 RESID 60 (K): HA 4.023 4.023 4.090 -0.067 RESID 60 (K): CA 57.884 57.884 58.311 -0.427 RESID 60 (K): CB 32.425 32.425 32.114 0.311 RESID 60 (K): H 7.499 7.499 7.464 0.035 RESID 61 (Y): N 120.082 120.082 120.013 0.069 RESID 61 (Y): HA 3.749 3.749 3.912 -0.163 RESID 61 (Y): CA 59.050 59.050 60.730 -1.680 RESID 61 (Y): CB 38.630 38.630 38.307 0.323 RESID 61 (Y): H 7.852 7.852 7.888 -0.036 RESID 62 (H): N 117.180 117.180 115.032 2.148 RESID 62 (H): HA 4.502 4.502 4.431 0.071 RESID 62 (H): CA 55.698 55.698 56.984 -1.286 RESID 62 (H): CB 30.235 30.235 30.621 -0.386 RESID 62 (H): H 7.600 7.600 8.277 -0.677 N HA C CA CB H RESID 1 (M): 5.591 -0.228 ----- ----- 0.071 0.448 RESID 2 (N): 3.072 -0.305 ----- ----- -2.236 0.058 RESID 3 (I): 2.350 0.101 ----- -0.545 0.226 0.150 RESID 4 (S): 0.562 0.087 ----- -0.048 -0.044 0.067 RESID 5 (D): -1.136 0.264 ----- ----- 0.445 0.124 RESID 6 (I): 4.345 0.072 ----- -0.812 0.260 0.196 RESID 7 (R): -1.424 -0.398 ----- 0.408 0.506 0.308 RESID 8 (A): -1.567 -0.127 ----- 0.998 0.429 -0.220 RESID 9 (G): 0.544 ----- ----- 1.293 ----- 0.920 RESID 10 (L): -1.830 0.170 ----- 0.455 1.269 0.351 RESID 11 (R): -0.266 -0.143 ----- 0.922 1.207 0.681 RESID 12 (T): -2.810 -0.061 ----- 1.112 0.571 0.493 RESID 13 (L): -1.401 -0.016 ----- 0.000 1.609 -0.397 RESID 14 (V): 4.201 -0.106 ----- 0.861 0.552 0.185 RESID 15 (E): 3.077 -0.107 ----- -0.784 -0.117 1.278 RESID 16 (N): -0.768 0.047 ----- ----- -0.561 -0.023 RESID 17 (E): -1.429 0.042 ----- 0.068 1.760 0.415 RESID 18 (E): 2.059 0.147 ----- -0.097 0.001 0.423 RESID 19 (T): 0.652 0.052 ----- ----- -2.043 -0.019 RESID 20 (T): -2.795 0.010 ----- ----- ----- 0.370 RESID 21 (F): -2.475 0.197 ----- -1.967 -0.344 0.023 RESID 22 (K): -1.566 -0.189 ----- -0.133 0.578 -0.154 RESID 23 (Q): 1.237 -0.154 ----- 0.526 -0.295 0.215 RESID 24 (I): -2.295 -0.255 ----- -0.168 0.543 -0.645 RESID 25 (A): 2.279 -0.148 ----- 1.184 0.819 0.304 RESID 26 (L): -0.342 0.081 ----- -0.144 0.494 -0.137 RESID 27 (E): -1.535 0.030 ----- -0.870 0.733 -0.381 RESID 28 (S): 1.632 0.318 ----- ----- 1.418 0.255 RESID 29 (G): 1.144 ----- ----- 0.817 ----- 0.146 RESID 30 (L): 0.527 0.309 ----- ----- 1.519 0.094 RESID 31 (S): 0.501 -0.083 ----- ----- -0.025 0.248 RESID 32 (T): ----- -0.464 ----- 0.056 -0.788 ----- RESID 33 (G): ----- ----- ----- -0.042 ----- -0.014 RESID 34 (T): 2.368 0.436 ----- 0.502 -0.544 0.596 RESID 35 (I): -0.501 -0.292 ----- -0.434 0.241 0.119 RESID 36 (S): -1.134 -0.505 ----- 0.019 0.031 0.801 RESID 37 (S): -0.996 -0.015 ----- -0.230 0.821 0.402 RESID 38 (F): 0.101 0.127 ----- 0.042 0.181 0.325 RESID 39 (I): 1.000 -0.080 ----- 0.042 0.191 0.039 RESID 40 (N): -2.277 0.113 ----- ----- 0.550 -0.609 RESID 41 (D): 1.446 0.155 ----- -1.013 0.125 0.121 RESID 42 (K): 0.998 0.037 ----- ----- -0.964 0.010 RESID 43 (Y): 0.970 0.314 ----- ----- -1.161 0.718 RESID 44 (N): ----- ----- ----- ----- -1.494 ----- RESID 45 (G): ----- ----- ----- -0.644 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.631 ----- RESID 47 (N): ----- -0.171 ----- -0.842 1.529 -0.473 RESID 48 (E): 1.787 -0.011 ----- 0.303 -0.266 -0.157 RESID 49 (R): 0.559 -0.019 ----- 0.035 0.166 0.369 RESID 50 (V): 0.373 -0.184 ----- 0.495 0.170 0.214 RESID 51 (S): -0.952 0.016 ----- 0.381 0.226 -0.055 RESID 52 (Q): 0.350 0.041 ----- 0.462 0.222 -0.176 RESID 53 (T): 0.462 -0.097 ----- 0.305 0.475 0.599 RESID 54 (L): 0.556 0.477 ----- -0.450 0.014 0.307 RESID 55 (Q): 3.538 0.100 ----- -0.380 -0.803 0.469 RESID 56 (R): -0.942 -0.142 ----- -2.075 0.049 -0.020 RESID 57 (W): -0.883 -0.360 ----- -2.636 -0.874 0.340 RESID 58 (L): 0.625 -0.130 ----- -0.284 1.123 -0.362 RESID 59 (E): -1.011 0.126 ----- -1.242 0.292 -0.584 RESID 60 (K): 1.248 -0.067 ----- -0.427 0.311 0.035 RESID 61 (Y): 0.069 -0.163 ----- -1.680 0.323 -0.036 RESID 62 (H): 2.148 0.071 ----- -1.286 -0.386 -0.677 DATA CS_STAT_INFO N RMS: 1.889 ppm Count: 56 Average Difference: -0.358 +/- 1.872 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 65 Average Difference: 0.008 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 49 Average Difference: 0.151 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 58 Average Difference: -0.144 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 58 Average Difference: -0.139 +/- 0.388 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.560 -0.004 RESID 0 (P): CA 63.199 63.199 63.043 0.156 RESID 0 (P): CB 32.310 32.310 32.217 0.093 RESID 1 (M): N 122.140 122.140 120.746 1.394 RESID 1 (M): HA 4.507 4.507 4.745 -0.238 RESID 1 (M): CB 34.854 34.854 36.075 -1.221 RESID 1 (M): H 8.665 8.665 7.931 0.734 RESID 2 (N): N 121.514 121.514 120.362 1.152 RESID 2 (N): HA 4.807 4.807 4.966 -0.159 RESID 2 (N): CB 39.205 39.205 40.825 -1.619 RESID 2 (N): H 8.927 8.927 8.679 0.248 RESID 3 (I): N 123.748 123.748 122.207 1.541 RESID 3 (I): HA 3.959 3.959 3.817 0.142 RESID 3 (I): CA 65.293 65.293 65.068 0.225 RESID 3 (I): CB 38.104 38.104 37.472 0.632 RESID 3 (I): H 8.721 8.721 8.696 0.025 RESID 4 (S): N 115.783 115.783 113.883 1.900 RESID 4 (S): HA 4.147 4.147 4.113 0.034 RESID 4 (S): CA 61.528 61.528 61.150 0.378 RESID 4 (S): CB 62.284 62.284 62.243 0.041 RESID 4 (S): H 8.386 8.386 8.436 -0.050 RESID 5 (D): N 122.493 122.493 121.770 0.723 RESID 5 (D): HA 4.623 4.623 4.635 -0.012 RESID 5 (D): CB 40.842 40.842 40.741 0.101 RESID 5 (D): H 7.855 7.855 8.067 -0.212 RESID 6 (I): N 123.982 123.982 120.040 3.942 RESID 6 (I): HA 3.797 3.797 3.837 -0.040 RESID 6 (I): CA 64.772 64.772 65.076 -0.304 RESID 6 (I): CB 38.324 38.324 38.216 0.108 RESID 6 (I): H 8.048 8.048 7.469 0.579 RESID 7 (R): N 118.105 118.105 119.189 -1.084 RESID 7 (R): HA 3.817 3.817 4.141 -0.324 RESID 7 (R): CA 59.732 59.732 59.281 0.451 RESID 7 (R): CB 30.047 30.047 29.313 0.734 RESID 7 (R): H 8.285 8.285 7.869 0.416 RESID 8 (A): N 118.807 118.807 120.035 -1.228 RESID 8 (A): HA 4.123 4.123 4.174 -0.051 RESID 8 (A): CA 55.093 55.093 53.570 1.523 RESID 8 (A): CB 18.553 18.553 18.534 0.019 RESID 8 (A): H 8.093 8.093 7.645 0.448 RESID 9 (G): N 107.079 107.079 106.156 0.923 RESID 9 (G): CA 47.084 47.084 45.721 1.363 RESID 9 (G): H 8.358 8.358 7.579 0.779 RESID 10 (L): N 121.077 121.077 122.943 -1.866 RESID 10 (L): HA 4.130 4.130 3.924 0.206 RESID 10 (L): CA 57.979 57.979 57.723 0.256 RESID 10 (L): CB 42.652 42.652 41.581 1.071 RESID 10 (L): H 8.116 8.116 7.617 0.499 RESID 11 (R): N 118.227 118.227 117.950 0.277 RESID 11 (R): HA 3.803 3.803 4.036 -0.233 RESID 11 (R): CA 60.425 60.425 59.362 1.062 RESID 11 (R): CB 30.321 30.321 29.237 1.084 RESID 11 (R): H 8.472 8.472 7.875 0.597 RESID 12 (T): N 114.121 114.121 117.542 -3.421 RESID 12 (T): HA 3.965 3.965 4.033 -0.068 RESID 12 (T): CA 66.730 66.730 65.747 0.983 RESID 12 (T): CB 69.178 69.178 68.634 0.544 RESID 12 (T): H 8.180 8.180 7.753 0.426 RESID 13 (L): N 119.606 119.606 121.918 -2.312 RESID 13 (L): HA 4.100 4.100 4.078 0.022 RESID 13 (L): CA 58.068 58.068 58.234 -0.167 RESID 13 (L): CB 43.019 43.019 41.701 1.318 RESID 13 (L): H 7.156 7.156 7.662 -0.506 RESID 14 (V): N 117.777 117.777 114.652 3.125 RESID 14 (V): HA 3.808 3.808 3.853 -0.044 RESID 14 (V): CA 65.464 65.464 65.148 0.316 RESID 14 (V): CB 31.895 31.895 31.371 0.524 RESID 14 (V): H 7.785 7.785 7.769 0.016 RESID 15 (E): N 123.041 123.041 121.913 1.128 RESID 15 (E): HA 4.069 4.069 4.088 -0.019 RESID 15 (E): CA 57.624 57.624 59.140 -1.516 RESID 15 (E): CB 29.196 29.196 29.309 -0.113 RESID 15 (E): H 8.961 8.961 8.290 0.671 RESID 16 (N): N 114.935 114.935 114.697 0.238 RESID 16 (N): HA 4.827 4.827 4.821 0.006 RESID 16 (N): CB 38.526 38.526 39.104 -0.578 RESID 16 (N): H 7.863 7.863 7.684 0.179 RESID 17 (E): N 113.841 113.841 115.209 -1.368 RESID 17 (E): HA 4.070 4.070 3.905 0.165 RESID 17 (E): CA 57.624 57.624 57.929 -0.305 RESID 17 (E): CB 29.144 29.144 27.042 2.102 RESID 17 (E): H 8.008 8.008 8.000 0.008 RESID 18 (E): N 117.787 117.787 115.998 1.789 RESID 18 (E): HA 4.310 4.310 4.059 0.251 RESID 18 (E): CA 58.253 58.253 58.753 -0.500 RESID 18 (E): CB 30.377 30.377 30.223 0.154 RESID 18 (E): H 8.517 8.517 8.370 0.147 RESID 19 (T): N 110.292 110.292 109.432 0.860 RESID 19 (T): HA 4.562 4.562 4.537 0.025 RESID 19 (T): CB 68.196 68.196 70.185 -1.989 RESID 19 (T): H 7.457 7.457 7.377 0.080 RESID 20 (T): N 109.626 109.626 116.552 -6.926 RESID 20 (T): HA 4.633 4.633 4.548 0.085 RESID 20 (T): H 8.188 8.188 8.291 -0.103 RESID 21 (F): N 118.935 118.935 123.918 -4.983 RESID 21 (F): HA 4.238 4.238 4.057 0.181 RESID 21 (F): CA 60.267 60.267 61.991 -1.724 RESID 21 (F): CB 37.796 37.796 37.979 -0.183 RESID 21 (F): H 8.714 8.714 8.346 0.368 RESID 22 (K): N 116.962 116.962 118.511 -1.549 RESID 22 (K): HA 3.881 3.881 3.928 -0.047 RESID 22 (K): CA 59.589 59.589 60.149 -0.560 RESID 22 (K): CB 32.513 32.513 31.762 0.751 RESID 22 (K): H 8.234 8.234 8.377 -0.143 RESID 23 (Q): N 121.042 121.042 118.933 2.109 RESID 23 (Q): HA 3.975 3.975 4.139 -0.164 RESID 23 (Q): CA 58.974 58.974 58.700 0.274 RESID 23 (Q): CB 27.940 27.940 28.045 -0.105 RESID 23 (Q): H 7.859 7.859 7.625 0.234 RESID 24 (I): N 118.125 118.125 120.339 -2.214 RESID 24 (I): HA 2.842 2.842 3.143 -0.301 RESID 24 (I): CA 65.094 65.094 65.238 -0.144 RESID 24 (I): CB 37.778 37.778 37.121 0.657 RESID 24 (I): H 7.871 7.871 8.281 -0.410 RESID 25 (A): N 125.380 125.380 122.930 2.450 RESID 25 (A): HA 3.855 3.855 4.018 -0.163 RESID 25 (A): CA 55.982 55.982 54.719 1.263 RESID 25 (A): CB 19.314 19.314 18.686 0.628 RESID 25 (A): H 8.452 8.452 8.256 0.196 RESID 26 (L): N 119.285 119.285 118.897 0.388 RESID 26 (L): HA 4.041 4.041 3.980 0.061 RESID 26 (L): CA 57.976 57.976 57.773 0.203 RESID 26 (L): CB 42.337 42.337 41.812 0.525 RESID 26 (L): H 7.936 7.936 8.062 -0.126 RESID 27 (E): N 115.748 115.748 117.272 -1.524 RESID 27 (E): HA 4.209 4.209 4.256 -0.047 RESID 27 (E): CA 58.243 58.243 58.727 -0.485 RESID 27 (E): CB 30.836 30.836 30.135 0.701 RESID 27 (E): H 8.050 8.050 8.643 -0.593 RESID 28 (S): N 113.421 113.421 111.478 1.943 RESID 28 (S): HA 4.597 4.597 4.482 0.115 RESID 28 (S): CB 65.743 65.743 64.713 1.030 RESID 28 (S): H 8.476 8.476 7.945 0.531 RESID 29 (G): N 112.001 112.001 110.894 1.107 RESID 29 (G): CA 45.893 45.893 45.645 0.248 RESID 29 (G): H 8.074 8.074 8.008 0.066 RESID 30 (L): N 120.750 120.750 119.723 1.027 RESID 30 (L): HA 4.609 4.609 4.316 0.293 RESID 30 (L): CB 44.177 44.177 42.818 1.359 RESID 30 (L): H 7.545 7.545 7.205 0.340 RESID 31 (S): N 113.993 113.993 113.733 0.260 RESID 31 (S): HA 4.568 4.568 4.550 0.018 RESID 31 (S): CB 64.928 64.928 64.486 0.442 RESID 31 (S): H 8.326 8.326 8.248 0.078 RESID 32 (T): HA 3.606 3.606 4.038 -0.432 RESID 32 (T): CA 66.547 66.547 65.307 1.240 RESID 32 (T): CB 67.740 67.740 68.493 -0.754 RESID 33 (G): CA 46.761 46.761 46.252 0.509 RESID 33 (G): H 7.877 7.877 8.471 -0.594 RESID 34 (T): N 121.948 121.948 119.790 2.158 RESID 34 (T): HA 3.737 3.737 3.835 -0.098 RESID 34 (T): CA 66.578 66.578 66.433 0.145 RESID 34 (T): CB 67.956 67.956 68.575 -0.619 RESID 34 (T): H 7.877 7.877 7.302 0.575 RESID 35 (I): N 120.301 120.301 121.343 -1.042 RESID 35 (I): HA 3.199 3.199 3.446 -0.247 RESID 35 (I): CA 65.514 65.514 65.562 -0.048 RESID 35 (I): CB 37.869 37.869 37.724 0.145 RESID 35 (I): H 7.750 7.750 7.332 0.418 RESID 36 (S): N 113.120 113.120 114.108 -0.988 RESID 36 (S): HA 3.535 3.535 3.871 -0.336 RESID 36 (S): CA 61.365 61.365 61.619 -0.254 RESID 36 (S): CB 62.114 62.114 62.125 -0.011 RESID 36 (S): H 8.322 8.322 7.553 0.769 RESID 37 (S): N 116.941 116.941 118.000 -1.059 RESID 37 (S): HA 4.196 4.196 4.227 -0.031 RESID 37 (S): CA 61.201 61.201 61.063 0.138 RESID 37 (S): CB 63.821 63.821 63.152 0.669 RESID 37 (S): H 8.096 8.096 7.439 0.657 RESID 38 (F): N 123.225 123.225 124.152 -0.927 RESID 38 (F): HA 4.354 4.354 4.296 0.058 RESID 38 (F): CA 61.899 61.899 61.550 0.348 RESID 38 (F): CB 39.310 39.310 39.032 0.278 RESID 38 (F): H 8.541 8.541 8.564 -0.023 RESID 39 (I): N 121.189 121.189 117.785 3.404 RESID 39 (I): HA 3.430 3.430 3.556 -0.126 RESID 39 (I): CA 65.804 65.804 64.969 0.835 RESID 39 (I): CB 37.858 37.858 37.703 0.155 RESID 39 (I): H 8.619 8.619 8.225 0.394 RESID 40 (N): N 115.447 115.447 114.708 0.739 RESID 40 (N): HA 4.648 4.648 4.573 0.075 RESID 40 (N): CB 39.243 39.243 38.797 0.446 RESID 40 (N): H 7.547 7.547 7.433 0.114 RESID 41 (D): N 119.335 119.335 116.627 2.708 RESID 41 (D): HA 4.393 4.393 4.334 0.059 RESID 41 (D): CA 54.531 54.531 55.584 -1.054 RESID 41 (D): CB 39.581 39.581 38.826 0.755 RESID 41 (D): H 7.933 7.933 7.999 -0.066 RESID 42 (K): N 117.025 117.025 115.667 1.358 RESID 42 (K): HA 4.520 4.520 4.522 -0.002 RESID 42 (K): CB 33.693 33.693 33.665 0.028 RESID 42 (K): H 8.418 8.418 8.204 0.214 RESID 43 (Y): N 122.804 122.804 123.500 -0.696 RESID 43 (Y): HA 4.663 4.663 4.357 0.306 RESID 43 (Y): CB 38.132 38.132 37.128 1.004 RESID 43 (Y): H 8.437 8.437 7.885 0.552 RESID 44 (N): CB 38.647 38.647 37.654 0.993 RESID 45 (G): CA 45.034 45.034 44.817 0.217 RESID 46 (D): CB 40.065 40.065 39.813 0.251 RESID 47 (N): HA 4.520 4.520 4.729 -0.209 RESID 47 (N): CA 54.705 54.705 56.120 -1.415 RESID 47 (N): CB 40.262 40.262 38.987 1.275 RESID 47 (N): H 8.291 8.291 8.342 -0.051 RESID 48 (E): N 121.849 121.849 120.590 1.259 RESID 48 (E): HA 4.127 4.127 4.126 0.001 RESID 48 (E): CA 60.052 60.052 59.232 0.820 RESID 48 (E): CB 29.155 29.155 28.950 0.205 RESID 48 (E): H 8.695 8.695 8.324 0.371 RESID 49 (R): N 120.467 120.467 119.888 0.579 RESID 49 (R): HA 4.105 4.105 4.129 -0.024 RESID 49 (R): CA 59.130 59.130 59.221 -0.091 RESID 49 (R): CB 30.078 30.078 30.282 -0.204 RESID 49 (R): H 7.958 7.958 8.238 -0.280 RESID 50 (V): N 119.496 119.496 119.012 0.484 RESID 50 (V): HA 3.362 3.362 3.372 -0.010 RESID 50 (V): CA 67.008 67.008 66.369 0.639 RESID 50 (V): CB 31.759 31.759 31.230 0.529 RESID 50 (V): H 7.767 7.767 7.476 0.291 RESID 51 (S): N 114.856 114.856 115.654 -0.798 RESID 51 (S): HA 3.665 3.665 3.857 -0.192 RESID 51 (S): CA 62.288 62.288 61.706 0.582 RESID 51 (S): CB 62.823 62.823 62.825 -0.002 RESID 51 (S): H 8.296 8.296 8.597 -0.301 RESID 52 (Q): N 120.482 120.482 121.250 -0.768 RESID 52 (Q): HA 4.167 4.167 4.095 0.072 RESID 52 (Q): CA 59.179 59.179 58.688 0.491 RESID 52 (Q): CB 28.441 28.441 28.354 0.087 RESID 52 (Q): H 8.012 8.012 7.764 0.248 RESID 53 (T): N 117.745 117.745 117.397 0.348 RESID 53 (T): HA 3.981 3.981 4.049 -0.068 RESID 53 (T): CA 67.070 67.070 66.701 0.369 RESID 53 (T): CB 68.860 68.860 68.637 0.223 RESID 53 (T): H 7.960 7.960 7.844 0.116 RESID 54 (L): N 122.166 122.166 121.685 0.481 RESID 54 (L): HA 4.334 4.334 3.907 0.427 RESID 54 (L): CA 57.483 57.483 58.169 -0.686 RESID 54 (L): CB 41.080 41.080 41.225 -0.145 RESID 54 (L): H 8.376 8.376 8.168 0.208 RESID 55 (Q): N 122.381 122.381 119.100 3.281 RESID 55 (Q): HA 4.060 4.060 4.048 0.012 RESID 55 (Q): CA 59.427 59.427 59.548 -0.121 RESID 55 (Q): CB 27.548 27.548 28.453 -0.905 RESID 55 (Q): H 9.086 9.086 8.493 0.593 RESID 56 (R): N 117.595 117.595 119.450 -1.855 RESID 56 (R): HA 4.179 4.179 4.046 0.133 RESID 56 (R): CA 57.448 57.448 59.616 -2.168 RESID 56 (R): CB 30.192 30.192 30.118 0.074 RESID 56 (R): H 7.690 7.690 7.635 0.055 RESID 57 (W): N 120.743 120.743 121.909 -1.166 RESID 57 (W): HA 4.096 4.096 4.342 -0.246 RESID 57 (W): CA 58.856 58.856 61.837 -2.981 RESID 57 (W): CB 28.557 28.557 29.286 -0.729 RESID 57 (W): H 7.754 7.754 7.998 -0.244 RESID 58 (L): N 121.472 121.472 119.552 1.920 RESID 58 (L): HA 3.680 3.680 3.749 -0.069 RESID 58 (L): CA 58.178 58.178 58.660 -0.482 RESID 58 (L): CB 42.947 42.947 41.893 1.054 RESID 58 (L): H 8.699 8.699 9.027 -0.328 RESID 59 (E): N 117.216 117.216 119.179 -1.963 RESID 59 (E): HA 3.957 3.957 4.061 -0.104 RESID 59 (E): CA 58.835 58.835 59.466 -0.631 RESID 59 (E): CB 29.824 29.824 29.608 0.216 RESID 59 (E): H 8.301 8.301 8.431 -0.130 RESID 60 (K): N 118.414 118.414 117.648 0.766 RESID 60 (K): HA 4.023 4.023 4.163 -0.140 RESID 60 (K): CA 57.884 57.884 58.462 -0.578 RESID 60 (K): CB 32.425 32.425 32.390 0.035 RESID 60 (K): H 7.499 7.499 7.611 -0.112 RESID 61 (Y): N 120.082 120.082 121.991 -1.909 RESID 61 (Y): HA 3.749 3.749 3.883 -0.134 RESID 61 (Y): CA 59.050 59.050 60.891 -1.841 RESID 61 (Y): CB 38.630 38.630 37.833 0.797 RESID 61 (Y): H 7.852 7.852 8.259 -0.407 RESID 62 (H): N 117.180 117.180 114.268 2.912 RESID 62 (H): HA 4.502 4.502 4.398 0.104 RESID 62 (H): CA 55.698 55.698 57.748 -2.050 RESID 62 (H): CB 30.235 30.235 30.552 -0.317 RESID 62 (H): H 7.600 7.600 8.312 -0.712 N HA C CA CB H RESID 1 (M): 1.394 -0.238 ----- ----- -1.221 0.734 RESID 2 (N): 1.152 -0.159 ----- ----- -1.619 0.248 RESID 3 (I): 1.541 0.142 ----- 0.225 0.632 0.025 RESID 4 (S): 1.900 0.034 ----- 0.378 0.041 -0.050 RESID 5 (D): 0.723 -0.012 ----- ----- 0.101 -0.212 RESID 6 (I): 3.942 -0.040 ----- -0.304 0.108 0.579 RESID 7 (R): -1.084 -0.324 ----- 0.451 0.734 0.416 RESID 8 (A): -1.228 -0.051 ----- 1.523 0.019 0.448 RESID 9 (G): 0.923 ----- ----- 1.363 ----- 0.779 RESID 10 (L): -1.866 0.206 ----- 0.256 1.071 0.499 RESID 11 (R): 0.277 -0.233 ----- 1.062 1.084 0.597 RESID 12 (T): -3.421 -0.068 ----- 0.983 0.544 0.426 RESID 13 (L): -2.312 0.022 ----- -0.167 1.318 -0.506 RESID 14 (V): 3.125 -0.044 ----- 0.316 0.524 0.016 RESID 15 (E): 1.128 -0.019 ----- -1.516 -0.113 0.671 RESID 16 (N): 0.238 0.006 ----- ----- -0.578 0.179 RESID 17 (E): -1.368 0.165 ----- -0.305 2.102 0.008 RESID 18 (E): 1.789 0.251 ----- -0.500 0.154 0.147 RESID 19 (T): 0.860 0.025 ----- ----- -1.989 0.080 RESID 20 (T): -6.926 0.085 ----- ----- ----- -0.103 RESID 21 (F): -4.983 0.181 ----- -1.724 -0.183 0.368 RESID 22 (K): -1.549 -0.047 ----- -0.560 0.751 -0.143 RESID 23 (Q): 2.109 -0.164 ----- 0.274 -0.105 0.234 RESID 24 (I): -2.214 -0.301 ----- -0.144 0.657 -0.410 RESID 25 (A): 2.450 -0.163 ----- 1.263 0.628 0.196 RESID 26 (L): 0.388 0.061 ----- 0.203 0.525 -0.126 RESID 27 (E): -1.524 -0.047 ----- -0.485 0.701 -0.593 RESID 28 (S): 1.943 0.115 ----- ----- 1.030 0.531 RESID 29 (G): 1.107 ----- ----- 0.248 ----- 0.066 RESID 30 (L): 1.027 0.293 ----- ----- 1.359 0.340 RESID 31 (S): 0.260 0.018 ----- ----- 0.442 0.078 RESID 32 (T): ----- -0.432 ----- 1.240 -0.754 ----- RESID 33 (G): ----- ----- ----- 0.509 ----- -0.594 RESID 34 (T): 2.158 -0.098 ----- 0.145 -0.619 0.575 RESID 35 (I): -1.042 -0.247 ----- -0.048 0.145 0.418 RESID 36 (S): -0.988 -0.336 ----- -0.254 -0.011 0.769 RESID 37 (S): -1.059 -0.031 ----- 0.138 0.669 0.657 RESID 38 (F): -0.927 0.058 ----- 0.348 0.278 -0.023 RESID 39 (I): 3.404 -0.126 ----- 0.835 0.155 0.394 RESID 40 (N): 0.739 0.075 ----- ----- 0.446 0.114 RESID 41 (D): 2.708 0.059 ----- -1.054 0.755 -0.066 RESID 42 (K): 1.358 -0.002 ----- ----- 0.028 0.214 RESID 43 (Y): -0.696 0.306 ----- ----- 1.004 0.552 RESID 44 (N): ----- ----- ----- ----- 0.993 ----- RESID 45 (G): ----- ----- ----- 0.217 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.251 ----- RESID 47 (N): ----- -0.209 ----- -1.415 1.275 -0.051 RESID 48 (E): 1.259 0.001 ----- 0.820 0.205 0.371 RESID 49 (R): 0.579 -0.024 ----- -0.091 -0.204 -0.280 RESID 50 (V): 0.484 -0.010 ----- 0.639 0.529 0.291 RESID 51 (S): -0.798 -0.192 ----- 0.582 -0.002 -0.301 RESID 52 (Q): -0.768 0.072 ----- 0.491 0.087 0.248 RESID 53 (T): 0.348 -0.068 ----- 0.369 0.223 0.116 RESID 54 (L): 0.481 0.427 ----- -0.686 -0.145 0.208 RESID 55 (Q): 3.281 0.012 ----- -0.121 -0.905 0.593 RESID 56 (R): -1.855 0.133 ----- -2.168 0.074 0.055 RESID 57 (W): -1.166 -0.246 ----- -2.981 -0.729 -0.244 RESID 58 (L): 1.920 -0.069 ----- -0.482 1.054 -0.328 RESID 59 (E): -1.963 -0.104 ----- -0.631 0.216 -0.130 RESID 60 (K): 0.766 -0.140 ----- -0.578 0.035 -0.112 RESID 61 (Y): -1.909 -0.134 ----- -1.841 0.797 -0.407 RESID 62 (H): 2.912 0.104 ----- -2.050 -0.317 -0.712 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 56 Average Difference: -0.161 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 65 Average Difference: 0.013 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 49 Average Difference: 0.103 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 58 Average Difference: -0.247 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 58 Average Difference: -0.135 +/- 0.370 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.511 0.045 RESID 0 (P): CA 63.199 63.199 63.110 0.089 RESID 0 (P): CB 32.310 32.310 31.919 0.391 RESID 1 (M): N 122.140 122.140 117.165 4.975 RESID 1 (M): HA 4.507 4.507 4.308 0.199 RESID 1 (M): CB 34.854 34.854 33.117 1.737 RESID 1 (M): H 8.665 8.665 7.430 1.235 RESID 2 (N): N 121.514 121.514 122.223 -0.709 RESID 2 (N): HA 4.807 4.807 4.675 0.132 RESID 2 (N): CB 39.205 39.205 40.953 -1.748 RESID 2 (N): H 8.927 8.927 8.300 0.627 RESID 3 (I): N 123.748 123.748 121.230 2.518 RESID 3 (I): HA 3.959 3.959 3.901 0.058 RESID 3 (I): CA 65.293 65.293 64.611 0.683 RESID 3 (I): CB 38.104 38.104 37.898 0.206 RESID 3 (I): H 8.721 8.721 8.804 -0.083 RESID 4 (S): N 115.783 115.783 114.940 0.843 RESID 4 (S): HA 4.147 4.147 3.966 0.181 RESID 4 (S): CA 61.528 61.528 61.357 0.171 RESID 4 (S): CB 62.284 62.284 62.958 -0.674 RESID 4 (S): H 8.386 8.386 8.688 -0.302 RESID 5 (D): N 122.493 122.493 121.938 0.555 RESID 5 (D): HA 4.623 4.623 4.462 0.161 RESID 5 (D): CB 40.842 40.842 40.779 0.063 RESID 5 (D): H 7.855 7.855 7.863 -0.008 RESID 6 (I): N 123.982 123.982 119.590 4.392 RESID 6 (I): HA 3.797 3.797 3.781 0.016 RESID 6 (I): CA 64.772 64.772 65.426 -0.654 RESID 6 (I): CB 38.324 38.324 37.870 0.454 RESID 6 (I): H 8.048 8.048 7.543 0.505 RESID 7 (R): N 118.105 118.105 119.884 -1.779 RESID 7 (R): HA 3.817 3.817 4.147 -0.330 RESID 7 (R): CA 59.732 59.732 59.504 0.228 RESID 7 (R): CB 30.047 30.047 29.391 0.656 RESID 7 (R): H 8.285 8.285 7.856 0.429 RESID 8 (A): N 118.807 118.807 120.200 -1.393 RESID 8 (A): HA 4.123 4.123 4.219 -0.096 RESID 8 (A): CA 55.093 55.093 53.967 1.126 RESID 8 (A): CB 18.553 18.553 18.165 0.388 RESID 8 (A): H 8.093 8.093 7.905 0.188 RESID 9 (G): N 107.079 107.079 105.833 1.246 RESID 9 (G): CA 47.084 47.084 45.542 1.542 RESID 9 (G): H 8.358 8.358 7.480 0.878 RESID 10 (L): N 121.077 121.077 123.321 -2.244 RESID 10 (L): HA 4.130 4.130 3.917 0.213 RESID 10 (L): CA 57.979 57.979 57.808 0.171 RESID 10 (L): CB 42.652 42.652 41.694 0.958 RESID 10 (L): H 8.116 8.116 8.165 -0.049 RESID 11 (R): N 118.227 118.227 118.548 -0.321 RESID 11 (R): HA 3.803 3.803 3.960 -0.157 RESID 11 (R): CA 60.425 60.425 59.583 0.842 RESID 11 (R): CB 30.321 30.321 29.161 1.160 RESID 11 (R): H 8.472 8.472 8.395 0.077 RESID 12 (T): N 114.121 114.121 117.655 -3.534 RESID 12 (T): HA 3.965 3.965 4.053 -0.088 RESID 12 (T): CA 66.730 66.730 66.770 -0.040 RESID 12 (T): CB 69.178 69.178 68.283 0.895 RESID 12 (T): H 8.180 8.180 7.859 0.321 RESID 13 (L): N 119.606 119.606 121.166 -1.560 RESID 13 (L): HA 4.100 4.100 4.448 -0.348 RESID 13 (L): CA 58.068 58.068 58.024 0.044 RESID 13 (L): CB 43.019 43.019 41.128 1.891 RESID 13 (L): H 7.156 7.156 7.659 -0.503 RESID 14 (V): N 117.777 117.777 115.929 1.848 RESID 14 (V): HA 3.808 3.808 4.170 -0.362 RESID 14 (V): CA 65.464 65.464 64.929 0.535 RESID 14 (V): CB 31.895 31.895 31.307 0.588 RESID 14 (V): H 7.785 7.785 8.071 -0.286 RESID 15 (E): N 123.041 123.041 121.737 1.304 RESID 15 (E): HA 4.069 4.069 4.078 -0.009 RESID 15 (E): CA 57.624 57.624 59.109 -1.485 RESID 15 (E): CB 29.196 29.196 29.293 -0.097 RESID 15 (E): H 8.961 8.961 8.696 0.265 RESID 16 (N): N 114.935 114.935 115.267 -0.332 RESID 16 (N): HA 4.827 4.827 4.849 -0.022 RESID 16 (N): CB 38.526 38.526 38.779 -0.252 RESID 16 (N): H 7.863 7.863 7.760 0.103 RESID 17 (E): N 113.841 113.841 116.092 -2.251 RESID 17 (E): HA 4.070 4.070 4.021 0.049 RESID 17 (E): CA 57.624 57.624 57.706 -0.082 RESID 17 (E): CB 29.144 29.144 26.764 2.380 RESID 17 (E): H 8.008 8.008 7.807 0.201 RESID 18 (E): N 117.787 117.787 117.358 0.429 RESID 18 (E): HA 4.310 4.310 4.251 0.059 RESID 18 (E): CA 58.253 58.253 58.127 0.126 RESID 18 (E): CB 30.377 30.377 30.456 -0.079 RESID 18 (E): H 8.517 8.517 8.444 0.073 RESID 19 (T): N 110.292 110.292 113.273 -2.981 RESID 19 (T): HA 4.562 4.562 4.677 -0.115 RESID 19 (T): CB 68.196 68.196 71.128 -2.932 RESID 19 (T): H 7.457 7.457 7.499 -0.042 RESID 20 (T): N 109.626 109.626 117.573 -7.947 RESID 20 (T): HA 4.633 4.633 4.469 0.164 RESID 20 (T): H 8.188 8.188 8.171 0.017 RESID 21 (F): N 118.935 118.935 120.786 -1.851 RESID 21 (F): HA 4.238 4.238 4.044 0.194 RESID 21 (F): CA 60.267 60.267 62.929 -2.662 RESID 21 (F): CB 37.796 37.796 38.944 -1.148 RESID 21 (F): H 8.714 8.714 8.857 -0.143 RESID 22 (K): N 116.962 116.962 119.230 -2.268 RESID 22 (K): HA 3.881 3.881 3.954 -0.073 RESID 22 (K): CA 59.589 59.589 59.975 -0.386 RESID 22 (K): CB 32.513 32.513 31.965 0.548 RESID 22 (K): H 8.234 8.234 8.272 -0.038 RESID 23 (Q): N 121.042 121.042 119.139 1.903 RESID 23 (Q): HA 3.975 3.975 4.111 -0.136 RESID 23 (Q): CA 58.974 58.974 58.575 0.398 RESID 23 (Q): CB 27.940 27.940 28.344 -0.404 RESID 23 (Q): H 7.859 7.859 7.710 0.149 RESID 24 (I): N 118.125 118.125 119.963 -1.838 RESID 24 (I): HA 2.842 2.842 3.434 -0.592 RESID 24 (I): CA 65.094 65.094 65.011 0.083 RESID 24 (I): CB 37.778 37.778 37.344 0.434 RESID 24 (I): H 7.871 7.871 8.501 -0.630 RESID 25 (A): N 125.380 125.380 123.324 2.056 RESID 25 (A): HA 3.855 3.855 4.023 -0.168 RESID 25 (A): CA 55.982 55.982 54.724 1.258 RESID 25 (A): CB 19.314 19.314 18.620 0.694 RESID 25 (A): H 8.452 8.452 7.950 0.502 RESID 26 (L): N 119.285 119.285 118.889 0.396 RESID 26 (L): HA 4.041 4.041 3.960 0.081 RESID 26 (L): CA 57.976 57.976 58.053 -0.077 RESID 26 (L): CB 42.337 42.337 41.872 0.465 RESID 26 (L): H 7.936 7.936 8.180 -0.244 RESID 27 (E): N 115.748 115.748 117.834 -2.086 RESID 27 (E): HA 4.209 4.209 4.216 -0.007 RESID 27 (E): CA 58.243 58.243 58.736 -0.493 RESID 27 (E): CB 30.836 30.836 30.249 0.587 RESID 27 (E): H 8.050 8.050 8.208 -0.158 RESID 28 (S): N 113.421 113.421 112.879 0.542 RESID 28 (S): HA 4.597 4.597 4.337 0.260 RESID 28 (S): CB 65.743 65.743 64.431 1.312 RESID 28 (S): H 8.476 8.476 8.118 0.358 RESID 29 (G): N 112.001 112.001 110.585 1.416 RESID 29 (G): CA 45.893 45.893 45.518 0.375 RESID 29 (G): H 8.074 8.074 8.069 0.005 RESID 30 (L): N 120.750 120.750 119.541 1.209 RESID 30 (L): HA 4.609 4.609 4.322 0.287 RESID 30 (L): CB 44.177 44.177 42.925 1.252 RESID 30 (L): H 7.545 7.545 7.227 0.318 RESID 31 (S): N 113.993 113.993 112.148 1.845 RESID 31 (S): HA 4.568 4.568 4.777 -0.209 RESID 31 (S): CB 64.928 64.928 64.859 0.069 RESID 31 (S): H 8.326 8.326 8.142 0.184 RESID 32 (T): HA 3.606 3.606 4.154 -0.548 RESID 32 (T): CA 66.547 66.547 65.728 0.819 RESID 32 (T): CB 67.740 67.740 68.640 -0.900 RESID 33 (G): CA 46.761 46.761 47.544 -0.783 RESID 33 (G): H 7.877 7.877 7.836 0.041 RESID 34 (T): N 121.948 121.948 120.128 1.820 RESID 34 (T): HA 3.737 3.737 4.091 -0.354 RESID 34 (T): CA 66.578 66.578 66.883 -0.305 RESID 34 (T): CB 67.956 67.956 68.472 -0.516 RESID 34 (T): H 7.877 7.877 8.042 -0.165 RESID 35 (I): N 120.301 120.301 120.578 -0.277 RESID 35 (I): HA 3.199 3.199 3.519 -0.320 RESID 35 (I): CA 65.514 65.514 65.714 -0.200 RESID 35 (I): CB 37.869 37.869 37.721 0.148 RESID 35 (I): H 7.750 7.750 7.636 0.114 RESID 36 (S): N 113.120 113.120 114.389 -1.269 RESID 36 (S): HA 3.535 3.535 4.116 -0.581 RESID 36 (S): CA 61.365 61.365 61.612 -0.247 RESID 36 (S): CB 62.114 62.114 61.776 0.338 RESID 36 (S): H 8.322 8.322 7.808 0.514 RESID 37 (S): N 116.941 116.941 118.478 -1.537 RESID 37 (S): HA 4.196 4.196 4.258 -0.062 RESID 37 (S): CA 61.201 61.201 61.301 -0.100 RESID 37 (S): CB 63.821 63.821 63.222 0.599 RESID 37 (S): H 8.096 8.096 8.225 -0.129 RESID 38 (F): N 123.225 123.225 122.748 0.477 RESID 38 (F): HA 4.354 4.354 4.233 0.121 RESID 38 (F): CA 61.899 61.899 61.481 0.418 RESID 38 (F): CB 39.310 39.310 39.190 0.120 RESID 38 (F): H 8.541 8.541 8.583 -0.042 RESID 39 (I): N 121.189 121.189 118.375 2.814 RESID 39 (I): HA 3.430 3.430 3.536 -0.106 RESID 39 (I): CA 65.804 65.804 64.527 1.277 RESID 39 (I): CB 37.858 37.858 38.283 -0.425 RESID 39 (I): H 8.619 8.619 7.896 0.723 RESID 40 (N): N 115.447 115.447 114.958 0.489 RESID 40 (N): HA 4.648 4.648 4.513 0.135 RESID 40 (N): CB 39.243 39.243 38.838 0.405 RESID 40 (N): H 7.547 7.547 7.952 -0.405 RESID 41 (D): N 119.335 119.335 115.976 3.359 RESID 41 (D): HA 4.393 4.393 4.272 0.121 RESID 41 (D): CA 54.531 54.531 55.900 -1.369 RESID 41 (D): CB 39.581 39.581 39.425 0.156 RESID 41 (D): H 7.933 7.933 7.764 0.169 RESID 42 (K): N 117.025 117.025 116.841 0.184 RESID 42 (K): HA 4.520 4.520 4.364 0.156 RESID 42 (K): CB 33.693 33.693 32.900 0.793 RESID 42 (K): H 8.418 8.418 8.044 0.374 RESID 43 (Y): N 122.804 122.804 122.187 0.617 RESID 43 (Y): HA 4.663 4.663 4.308 0.355 RESID 43 (Y): CB 38.132 38.132 39.336 -1.204 RESID 43 (Y): H 8.437 8.437 7.799 0.638 RESID 44 (N): CB 38.647 38.647 40.678 -2.031 RESID 45 (G): CA 45.034 45.034 45.241 -0.207 RESID 46 (D): CB 40.065 40.065 40.481 -0.416 RESID 47 (N): HA 4.520 4.520 4.557 -0.037 RESID 47 (N): CA 54.705 54.705 57.161 -2.456 RESID 47 (N): CB 40.262 40.262 38.523 1.739 RESID 47 (N): H 8.291 8.291 8.671 -0.380 RESID 48 (E): N 121.849 121.849 120.384 1.465 RESID 48 (E): HA 4.127 4.127 4.136 -0.009 RESID 48 (E): CA 60.052 60.052 58.984 1.067 RESID 48 (E): CB 29.155 29.155 29.530 -0.375 RESID 48 (E): H 8.695 8.695 8.673 0.022 RESID 49 (R): N 120.467 120.467 119.792 0.675 RESID 49 (R): HA 4.105 4.105 4.161 -0.056 RESID 49 (R): CA 59.130 59.130 59.155 -0.025 RESID 49 (R): CB 30.078 30.078 30.388 -0.310 RESID 49 (R): H 7.958 7.958 7.909 0.049 RESID 50 (V): N 119.496 119.496 119.486 0.010 RESID 50 (V): HA 3.362 3.362 3.344 0.018 RESID 50 (V): CA 67.008 67.008 66.506 0.502 RESID 50 (V): CB 31.759 31.759 31.391 0.368 RESID 50 (V): H 7.767 7.767 7.851 -0.084 RESID 51 (S): N 114.856 114.856 115.248 -0.392 RESID 51 (S): HA 3.665 3.665 3.686 -0.021 RESID 51 (S): CA 62.288 62.288 61.905 0.383 RESID 51 (S): CB 62.823 62.823 62.757 0.066 RESID 51 (S): H 8.296 8.296 8.491 -0.195 RESID 52 (Q): N 120.482 120.482 121.244 -0.762 RESID 52 (Q): HA 4.167 4.167 4.019 0.148 RESID 52 (Q): CA 59.179 59.179 58.738 0.441 RESID 52 (Q): CB 28.441 28.441 28.186 0.255 RESID 52 (Q): H 8.012 8.012 7.843 0.169 RESID 53 (T): N 117.745 117.745 117.450 0.295 RESID 53 (T): HA 3.981 3.981 4.022 -0.041 RESID 53 (T): CA 67.070 67.070 66.803 0.267 RESID 53 (T): CB 68.860 68.860 68.325 0.535 RESID 53 (T): H 7.960 7.960 7.930 0.030 RESID 54 (L): N 122.166 122.166 121.798 0.368 RESID 54 (L): HA 4.334 4.334 3.764 0.570 RESID 54 (L): CA 57.483 57.483 58.207 -0.724 RESID 54 (L): CB 41.080 41.080 41.128 -0.048 RESID 54 (L): H 8.376 8.376 7.947 0.429 RESID 55 (Q): N 122.381 122.381 118.746 3.635 RESID 55 (Q): HA 4.060 4.060 3.973 0.087 RESID 55 (Q): CA 59.427 59.427 59.523 -0.096 RESID 55 (Q): CB 27.548 27.548 28.351 -0.803 RESID 55 (Q): H 9.086 9.086 8.603 0.483 RESID 56 (R): N 117.595 117.595 119.210 -1.615 RESID 56 (R): HA 4.179 4.179 4.044 0.135 RESID 56 (R): CA 57.448 57.448 59.313 -1.865 RESID 56 (R): CB 30.192 30.192 30.118 0.074 RESID 56 (R): H 7.690 7.690 7.841 -0.151 RESID 57 (W): N 120.743 120.743 121.733 -0.990 RESID 57 (W): HA 4.096 4.096 4.336 -0.240 RESID 57 (W): CA 58.856 58.856 60.875 -2.019 RESID 57 (W): CB 28.557 28.557 29.313 -0.756 RESID 57 (W): H 7.754 7.754 7.625 0.129 RESID 58 (L): N 121.472 121.472 120.083 1.389 RESID 58 (L): HA 3.680 3.680 3.593 0.087 RESID 58 (L): CA 58.178 58.178 58.312 -0.134 RESID 58 (L): CB 42.947 42.947 41.950 0.996 RESID 58 (L): H 8.699 8.699 9.042 -0.343 RESID 59 (E): N 117.216 117.216 118.524 -1.308 RESID 59 (E): HA 3.957 3.957 4.128 -0.171 RESID 59 (E): CA 58.835 58.835 59.388 -0.553 RESID 59 (E): CB 29.824 29.824 29.445 0.379 RESID 59 (E): H 8.301 8.301 8.386 -0.085 RESID 60 (K): N 118.414 118.414 119.130 -0.716 RESID 60 (K): HA 4.023 4.023 4.160 -0.137 RESID 60 (K): CA 57.884 57.884 57.422 0.462 RESID 60 (K): CB 32.425 32.425 32.092 0.333 RESID 60 (K): H 7.499 7.499 7.692 -0.193 RESID 61 (Y): N 120.082 120.082 122.013 -1.931 RESID 61 (Y): HA 3.749 3.749 3.885 -0.136 RESID 61 (Y): CA 59.050 59.050 61.281 -2.231 RESID 61 (Y): CB 38.630 38.630 37.958 0.673 RESID 61 (Y): H 7.852 7.852 7.824 0.028 RESID 62 (H): N 117.180 117.180 113.778 3.402 RESID 62 (H): HA 4.502 4.502 4.570 -0.068 RESID 62 (H): CA 55.698 55.698 56.596 -0.898 RESID 62 (H): CB 30.235 30.235 29.798 0.437 RESID 62 (H): H 7.600 7.600 7.875 -0.275 N HA C CA CB H RESID 1 (M): 4.975 0.199 ----- ----- 1.737 1.235 RESID 2 (N): -0.709 0.132 ----- ----- -1.748 0.627 RESID 3 (I): 2.518 0.058 ----- 0.683 0.206 -0.083 RESID 4 (S): 0.843 0.181 ----- 0.171 -0.674 -0.302 RESID 5 (D): 0.555 0.161 ----- ----- 0.063 -0.008 RESID 6 (I): 4.392 0.016 ----- -0.654 0.454 0.505 RESID 7 (R): -1.779 -0.330 ----- 0.228 0.656 0.429 RESID 8 (A): -1.393 -0.096 ----- 1.126 0.388 0.188 RESID 9 (G): 1.246 ----- ----- 1.542 ----- 0.878 RESID 10 (L): -2.244 0.213 ----- 0.171 0.958 -0.049 RESID 11 (R): -0.321 -0.157 ----- 0.842 1.160 0.077 RESID 12 (T): -3.534 -0.088 ----- -0.040 0.895 0.321 RESID 13 (L): -1.560 -0.348 ----- 0.044 1.891 -0.503 RESID 14 (V): 1.848 -0.362 ----- 0.535 0.588 -0.286 RESID 15 (E): 1.304 -0.009 ----- -1.485 -0.097 0.265 RESID 16 (N): -0.332 -0.022 ----- ----- -0.252 0.103 RESID 17 (E): -2.251 0.049 ----- -0.082 2.380 0.201 RESID 18 (E): 0.429 0.059 ----- 0.126 -0.079 0.073 RESID 19 (T): -2.981 -0.115 ----- ----- -2.932 -0.042 RESID 20 (T): -7.947 0.164 ----- ----- ----- 0.017 RESID 21 (F): -1.851 0.194 ----- -2.662 -1.148 -0.143 RESID 22 (K): -2.268 -0.073 ----- -0.386 0.548 -0.038 RESID 23 (Q): 1.903 -0.136 ----- 0.398 -0.404 0.149 RESID 24 (I): -1.838 -0.592 ----- 0.083 0.434 -0.630 RESID 25 (A): 2.056 -0.168 ----- 1.258 0.694 0.502 RESID 26 (L): 0.396 0.081 ----- -0.077 0.465 -0.244 RESID 27 (E): -2.086 -0.007 ----- -0.493 0.587 -0.158 RESID 28 (S): 0.542 0.260 ----- ----- 1.312 0.358 RESID 29 (G): 1.416 ----- ----- 0.375 ----- 0.005 RESID 30 (L): 1.209 0.287 ----- ----- 1.252 0.318 RESID 31 (S): 1.845 -0.209 ----- ----- 0.069 0.184 RESID 32 (T): ----- -0.548 ----- 0.819 -0.900 ----- RESID 33 (G): ----- ----- ----- -0.783 ----- 0.041 RESID 34 (T): 1.820 -0.354 ----- -0.305 -0.516 -0.165 RESID 35 (I): -0.277 -0.320 ----- -0.200 0.148 0.114 RESID 36 (S): -1.269 -0.581 ----- -0.247 0.338 0.514 RESID 37 (S): -1.537 -0.062 ----- -0.100 0.599 -0.129 RESID 38 (F): 0.477 0.121 ----- 0.418 0.120 -0.042 RESID 39 (I): 2.814 -0.106 ----- 1.277 -0.425 0.723 RESID 40 (N): 0.489 0.135 ----- ----- 0.405 -0.405 RESID 41 (D): 3.359 0.121 ----- -1.369 0.156 0.169 RESID 42 (K): 0.184 0.156 ----- ----- 0.793 0.374 RESID 43 (Y): 0.617 0.355 ----- ----- -1.204 0.638 RESID 44 (N): ----- ----- ----- ----- -2.031 ----- RESID 45 (G): ----- ----- ----- -0.207 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.416 ----- RESID 47 (N): ----- -0.037 ----- -2.456 1.739 -0.380 RESID 48 (E): 1.465 -0.009 ----- 1.067 -0.375 0.022 RESID 49 (R): 0.675 -0.056 ----- -0.025 -0.310 0.049 RESID 50 (V): 0.010 0.018 ----- 0.502 0.368 -0.084 RESID 51 (S): -0.392 -0.021 ----- 0.383 0.066 -0.195 RESID 52 (Q): -0.762 0.148 ----- 0.441 0.255 0.169 RESID 53 (T): 0.295 -0.041 ----- 0.267 0.535 0.030 RESID 54 (L): 0.368 0.570 ----- -0.724 -0.048 0.429 RESID 55 (Q): 3.635 0.087 ----- -0.096 -0.803 0.483 RESID 56 (R): -1.615 0.135 ----- -1.865 0.074 -0.151 RESID 57 (W): -0.990 -0.240 ----- -2.019 -0.756 0.129 RESID 58 (L): 1.389 0.087 ----- -0.134 0.996 -0.343 RESID 59 (E): -1.308 -0.171 ----- -0.553 0.379 -0.085 RESID 60 (K): -0.716 -0.137 ----- 0.462 0.333 -0.193 RESID 61 (Y): -1.931 -0.136 ----- -2.231 0.673 0.028 RESID 62 (H): 3.402 -0.068 ----- -0.898 0.437 -0.275 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 56 Average Difference: -0.082 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 65 Average Difference: 0.010 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 49 Average Difference: 0.138 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 58 Average Difference: -0.180 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 58 Average Difference: -0.093 +/- 0.347 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.636 -0.080 RESID 0 (P): CA 63.199 63.199 62.721 0.478 RESID 0 (P): CB 32.310 32.310 32.633 -0.323 RESID 1 (M): N 122.140 122.140 118.747 3.393 RESID 1 (M): HA 4.507 4.507 4.596 -0.089 RESID 1 (M): CB 34.854 34.854 37.080 -2.226 RESID 1 (M): H 8.665 8.665 8.630 0.035 RESID 2 (N): N 121.514 121.514 120.686 0.828 RESID 2 (N): HA 4.807 4.807 4.916 -0.109 RESID 2 (N): CB 39.205 39.205 39.769 -0.564 RESID 2 (N): H 8.927 8.927 8.667 0.260 RESID 3 (I): N 123.748 123.748 122.381 1.367 RESID 3 (I): HA 3.959 3.959 3.935 0.024 RESID 3 (I): CA 65.293 65.293 65.050 0.243 RESID 3 (I): CB 38.104 38.104 37.066 1.038 RESID 3 (I): H 8.721 8.721 8.665 0.056 RESID 4 (S): N 115.783 115.783 115.455 0.328 RESID 4 (S): HA 4.147 4.147 4.044 0.103 RESID 4 (S): CA 61.528 61.528 62.245 -0.717 RESID 4 (S): CB 62.284 62.284 62.385 -0.101 RESID 4 (S): H 8.386 8.386 8.660 -0.274 RESID 5 (D): N 122.493 122.493 121.182 1.311 RESID 5 (D): HA 4.623 4.623 4.457 0.166 RESID 5 (D): CB 40.842 40.842 40.519 0.323 RESID 5 (D): H 7.855 7.855 8.348 -0.493 RESID 6 (I): N 123.982 123.982 119.933 4.049 RESID 6 (I): HA 3.797 3.797 3.738 0.059 RESID 6 (I): CA 64.772 64.772 65.704 -0.932 RESID 6 (I): CB 38.324 38.324 38.142 0.182 RESID 6 (I): H 8.048 8.048 8.422 -0.374 RESID 7 (R): N 118.105 118.105 119.117 -1.012 RESID 7 (R): HA 3.817 3.817 4.233 -0.416 RESID 7 (R): CA 59.732 59.732 59.227 0.505 RESID 7 (R): CB 30.047 30.047 29.598 0.450 RESID 7 (R): H 8.285 8.285 8.359 -0.074 RESID 8 (A): N 118.807 118.807 122.354 -3.547 RESID 8 (A): HA 4.123 4.123 4.053 0.070 RESID 8 (A): CA 55.093 55.093 55.111 -0.018 RESID 8 (A): CB 18.553 18.553 18.249 0.304 RESID 8 (A): H 8.093 8.093 8.444 -0.351 RESID 9 (G): N 107.079 107.079 106.689 0.390 RESID 9 (G): CA 47.084 47.084 46.925 0.159 RESID 9 (G): H 8.358 8.358 7.863 0.495 RESID 10 (L): N 121.077 121.077 122.866 -1.789 RESID 10 (L): HA 4.130 4.130 3.886 0.244 RESID 10 (L): CA 57.979 57.979 57.732 0.247 RESID 10 (L): CB 42.652 42.652 41.551 1.101 RESID 10 (L): H 8.116 8.116 7.435 0.681 RESID 11 (R): N 118.227 118.227 117.952 0.275 RESID 11 (R): HA 3.803 3.803 3.969 -0.166 RESID 11 (R): CA 60.425 60.425 59.377 1.048 RESID 11 (R): CB 30.321 30.321 29.458 0.863 RESID 11 (R): H 8.472 8.472 8.348 0.124 RESID 12 (T): N 114.121 114.121 117.332 -3.211 RESID 12 (T): HA 3.965 3.965 4.031 -0.066 RESID 12 (T): CA 66.730 66.730 66.568 0.162 RESID 12 (T): CB 69.178 69.178 68.784 0.394 RESID 12 (T): H 8.180 8.180 7.663 0.517 RESID 13 (L): N 119.606 119.606 121.139 -1.533 RESID 13 (L): HA 4.100 4.100 4.033 0.067 RESID 13 (L): CA 58.068 58.068 58.208 -0.140 RESID 13 (L): CB 43.019 43.019 41.929 1.090 RESID 13 (L): H 7.156 7.156 8.298 -1.142 RESID 14 (V): N 117.777 117.777 114.095 3.682 RESID 14 (V): HA 3.808 3.808 4.049 -0.241 RESID 14 (V): CA 65.464 65.464 65.102 0.362 RESID 14 (V): CB 31.895 31.895 31.510 0.385 RESID 14 (V): H 7.785 7.785 8.007 -0.222 RESID 15 (E): N 123.041 123.041 121.406 1.635 RESID 15 (E): HA 4.069 4.069 4.143 -0.074 RESID 15 (E): CA 57.624 57.624 58.895 -1.271 RESID 15 (E): CB 29.196 29.196 29.322 -0.126 RESID 15 (E): H 8.961 8.961 8.344 0.617 RESID 16 (N): N 114.935 114.935 115.197 -0.262 RESID 16 (N): HA 4.827 4.827 4.891 -0.064 RESID 16 (N): CB 38.526 38.526 38.938 -0.412 RESID 16 (N): H 7.863 7.863 7.668 0.195 RESID 17 (E): N 113.841 113.841 115.291 -1.450 RESID 17 (E): HA 4.070 4.070 3.915 0.155 RESID 17 (E): CA 57.624 57.624 58.096 -0.472 RESID 17 (E): CB 29.144 29.144 27.361 1.783 RESID 17 (E): H 8.008 8.008 7.957 0.051 RESID 18 (E): N 117.787 117.787 116.510 1.277 RESID 18 (E): HA 4.310 4.310 4.167 0.143 RESID 18 (E): CA 58.253 58.253 58.331 -0.078 RESID 18 (E): CB 30.377 30.377 30.287 0.090 RESID 18 (E): H 8.517 8.517 8.274 0.243 RESID 19 (T): N 110.292 110.292 112.013 -1.721 RESID 19 (T): HA 4.562 4.562 4.709 -0.147 RESID 19 (T): CB 68.196 68.196 70.061 -1.865 RESID 19 (T): H 7.457 7.457 7.358 0.099 RESID 20 (T): N 109.626 109.626 115.761 -6.135 RESID 20 (T): HA 4.633 4.633 4.628 0.005 RESID 20 (T): H 8.188 8.188 8.503 -0.315 RESID 21 (F): N 118.935 118.935 123.878 -4.943 RESID 21 (F): HA 4.238 4.238 3.982 0.256 RESID 21 (F): CA 60.267 60.267 62.884 -2.617 RESID 21 (F): CB 37.796 37.796 38.785 -0.989 RESID 21 (F): H 8.714 8.714 8.660 0.054 RESID 22 (K): N 116.962 116.962 118.217 -1.255 RESID 22 (K): HA 3.881 3.881 3.912 -0.031 RESID 22 (K): CA 59.589 59.589 59.998 -0.409 RESID 22 (K): CB 32.513 32.513 32.002 0.511 RESID 22 (K): H 8.234 8.234 8.695 -0.461 RESID 23 (Q): N 121.042 121.042 119.525 1.517 RESID 23 (Q): HA 3.975 3.975 4.166 -0.191 RESID 23 (Q): CA 58.974 58.974 58.583 0.391 RESID 23 (Q): CB 27.940 27.940 28.322 -0.382 RESID 23 (Q): H 7.859 7.859 7.660 0.199 RESID 24 (I): N 118.125 118.125 120.452 -2.327 RESID 24 (I): HA 2.842 2.842 3.037 -0.195 RESID 24 (I): CA 65.094 65.094 65.191 -0.097 RESID 24 (I): CB 37.778 37.778 37.084 0.694 RESID 24 (I): H 7.871 7.871 8.321 -0.450 RESID 25 (A): N 125.380 125.380 123.063 2.317 RESID 25 (A): HA 3.855 3.855 4.023 -0.168 RESID 25 (A): CA 55.982 55.982 54.988 0.994 RESID 25 (A): CB 19.314 19.314 18.418 0.896 RESID 25 (A): H 8.452 8.452 8.320 0.132 RESID 26 (L): N 119.285 119.285 119.198 0.087 RESID 26 (L): HA 4.041 4.041 4.027 0.014 RESID 26 (L): CA 57.976 57.976 57.946 0.030 RESID 26 (L): CB 42.337 42.337 41.899 0.438 RESID 26 (L): H 7.936 7.936 8.166 -0.230 RESID 27 (E): N 115.748 115.748 118.232 -2.484 RESID 27 (E): HA 4.209 4.209 4.262 -0.053 RESID 27 (E): CA 58.243 58.243 58.626 -0.383 RESID 27 (E): CB 30.836 30.836 30.034 0.802 RESID 27 (E): H 8.050 8.050 8.375 -0.325 RESID 28 (S): N 113.421 113.421 113.756 -0.335 RESID 28 (S): HA 4.597 4.597 4.317 0.280 RESID 28 (S): CB 65.743 65.743 64.872 0.871 RESID 28 (S): H 8.476 8.476 8.219 0.257 RESID 29 (G): N 112.001 112.001 110.799 1.202 RESID 29 (G): CA 45.893 45.893 45.191 0.702 RESID 29 (G): H 8.074 8.074 8.302 -0.228 RESID 30 (L): N 120.750 120.750 120.257 0.493 RESID 30 (L): HA 4.609 4.609 4.432 0.177 RESID 30 (L): CB 44.177 44.177 43.011 1.166 RESID 30 (L): H 7.545 7.545 7.433 0.112 RESID 31 (S): N 113.993 113.993 115.038 -1.045 RESID 31 (S): HA 4.568 4.568 4.548 0.020 RESID 31 (S): CB 64.928 64.928 64.072 0.856 RESID 31 (S): H 8.326 8.326 8.289 0.037 RESID 32 (T): HA 3.606 3.606 4.039 -0.433 RESID 32 (T): CA 66.547 66.547 64.832 1.714 RESID 32 (T): CB 67.740 67.740 68.657 -0.917 RESID 33 (G): CA 46.761 46.761 47.322 -0.561 RESID 33 (G): H 7.877 7.877 8.376 -0.499 RESID 34 (T): N 121.948 121.948 119.699 2.249 RESID 34 (T): HA 3.737 3.737 3.844 -0.107 RESID 34 (T): CA 66.578 66.578 67.024 -0.446 RESID 34 (T): CB 67.956 67.956 68.314 -0.358 RESID 34 (T): H 7.877 7.877 7.900 -0.023 RESID 35 (I): N 120.301 120.301 120.684 -0.383 RESID 35 (I): HA 3.199 3.199 3.466 -0.267 RESID 35 (I): CA 65.514 65.514 65.631 -0.117 RESID 35 (I): CB 37.869 37.869 37.667 0.202 RESID 35 (I): H 7.750 7.750 7.492 0.258 RESID 36 (S): N 113.120 113.120 115.097 -1.977 RESID 36 (S): HA 3.535 3.535 4.224 -0.689 RESID 36 (S): CA 61.365 61.365 61.506 -0.141 RESID 36 (S): CB 62.114 62.114 61.951 0.163 RESID 36 (S): H 8.322 8.322 7.730 0.592 RESID 37 (S): N 116.941 116.941 118.976 -2.035 RESID 37 (S): HA 4.196 4.196 4.267 -0.071 RESID 37 (S): CA 61.201 61.201 62.130 -0.929 RESID 37 (S): CB 63.821 63.821 63.188 0.633 RESID 37 (S): H 8.096 8.096 8.182 -0.086 RESID 38 (F): N 123.225 123.225 123.483 -0.258 RESID 38 (F): HA 4.354 4.354 4.300 0.054 RESID 38 (F): CA 61.899 61.899 61.513 0.386 RESID 38 (F): CB 39.310 39.310 39.086 0.224 RESID 38 (F): H 8.541 8.541 8.493 0.048 RESID 39 (I): N 121.189 121.189 118.530 2.659 RESID 39 (I): HA 3.430 3.430 3.718 -0.288 RESID 39 (I): CA 65.804 65.804 64.704 1.100 RESID 39 (I): CB 37.858 37.858 37.814 0.044 RESID 39 (I): H 8.619 8.619 7.958 0.661 RESID 40 (N): N 115.447 115.447 116.382 -0.935 RESID 40 (N): HA 4.648 4.648 4.741 -0.093 RESID 40 (N): CB 39.243 39.243 38.578 0.665 RESID 40 (N): H 7.547 7.547 8.069 -0.522 RESID 41 (D): N 119.335 119.335 115.716 3.619 RESID 41 (D): HA 4.393 4.393 4.162 0.231 RESID 41 (D): CA 54.531 54.531 55.668 -1.137 RESID 41 (D): CB 39.581 39.581 39.824 -0.243 RESID 41 (D): H 7.933 7.933 7.664 0.269 RESID 42 (K): N 117.025 117.025 115.858 1.167 RESID 42 (K): HA 4.520 4.520 4.502 0.018 RESID 42 (K): CB 33.693 33.693 33.469 0.224 RESID 42 (K): H 8.418 8.418 8.080 0.338 RESID 43 (Y): N 122.804 122.804 121.694 1.110 RESID 43 (Y): HA 4.663 4.663 4.333 0.330 RESID 43 (Y): CB 38.132 38.132 39.160 -1.028 RESID 43 (Y): H 8.437 8.437 7.669 0.768 RESID 44 (N): CB 38.647 38.647 38.681 -0.035 RESID 45 (G): CA 45.034 45.034 44.690 0.344 RESID 46 (D): CB 40.065 40.065 40.038 0.027 RESID 47 (N): HA 4.520 4.520 4.677 -0.157 RESID 47 (N): CA 54.705 54.705 56.110 -1.405 RESID 47 (N): CB 40.262 40.262 38.660 1.602 RESID 47 (N): H 8.291 8.291 8.766 -0.475 RESID 48 (E): N 121.849 121.849 119.822 2.027 RESID 48 (E): HA 4.127 4.127 4.177 -0.050 RESID 48 (E): CA 60.052 60.052 59.448 0.604 RESID 48 (E): CB 29.155 29.155 29.281 -0.126 RESID 48 (E): H 8.695 8.695 8.777 -0.082 RESID 49 (R): N 120.467 120.467 119.918 0.549 RESID 49 (R): HA 4.105 4.105 4.138 -0.033 RESID 49 (R): CA 59.130 59.130 58.353 0.777 RESID 49 (R): CB 30.078 30.078 29.810 0.268 RESID 49 (R): H 7.958 7.958 7.837 0.121 RESID 50 (V): N 119.496 119.496 119.158 0.338 RESID 50 (V): HA 3.362 3.362 3.406 -0.044 RESID 50 (V): CA 67.008 67.008 66.677 0.331 RESID 50 (V): CB 31.759 31.759 31.384 0.374 RESID 50 (V): H 7.767 7.767 7.485 0.282 RESID 51 (S): N 114.856 114.856 115.706 -0.850 RESID 51 (S): HA 3.665 3.665 3.689 -0.024 RESID 51 (S): CA 62.288 62.288 61.631 0.657 RESID 51 (S): CB 62.823 62.823 62.752 0.071 RESID 51 (S): H 8.296 8.296 8.499 -0.203 RESID 52 (Q): N 120.482 120.482 119.762 0.720 RESID 52 (Q): HA 4.167 4.167 4.131 0.036 RESID 52 (Q): CA 59.179 59.179 58.395 0.784 RESID 52 (Q): CB 28.441 28.441 28.203 0.238 RESID 52 (Q): H 8.012 8.012 7.905 0.107 RESID 53 (T): N 117.745 117.745 117.114 0.631 RESID 53 (T): HA 3.981 3.981 4.122 -0.141 RESID 53 (T): CA 67.070 67.070 66.134 0.936 RESID 53 (T): CB 68.860 68.860 68.674 0.186 RESID 53 (T): H 7.960 7.960 7.489 0.471 RESID 54 (L): N 122.166 122.166 121.973 0.193 RESID 54 (L): HA 4.334 4.334 3.933 0.401 RESID 54 (L): CA 57.483 57.483 57.876 -0.393 RESID 54 (L): CB 41.080 41.080 41.239 -0.159 RESID 54 (L): H 8.376 8.376 8.268 0.108 RESID 55 (Q): N 122.381 122.381 119.030 3.351 RESID 55 (Q): HA 4.060 4.060 3.977 0.083 RESID 55 (Q): CA 59.427 59.427 59.758 -0.331 RESID 55 (Q): CB 27.548 27.548 28.268 -0.720 RESID 55 (Q): H 9.086 9.086 8.627 0.459 RESID 56 (R): N 117.595 117.595 119.132 -1.537 RESID 56 (R): HA 4.179 4.179 4.054 0.125 RESID 56 (R): CA 57.448 57.448 59.554 -2.106 RESID 56 (R): CB 30.192 30.192 30.122 0.070 RESID 56 (R): H 7.690 7.690 7.576 0.114 RESID 57 (W): N 120.743 120.743 121.567 -0.824 RESID 57 (W): HA 4.096 4.096 4.351 -0.255 RESID 57 (W): CA 58.856 58.856 61.192 -2.336 RESID 57 (W): CB 28.557 28.557 29.309 -0.752 RESID 57 (W): H 7.754 7.754 7.662 0.092 RESID 58 (L): N 121.472 121.472 119.850 1.622 RESID 58 (L): HA 3.680 3.680 3.557 0.123 RESID 58 (L): CA 58.178 58.178 58.071 0.107 RESID 58 (L): CB 42.947 42.947 41.958 0.989 RESID 58 (L): H 8.699 8.699 8.686 0.013 RESID 59 (E): N 117.216 117.216 119.195 -1.979 RESID 59 (E): HA 3.957 3.957 3.964 -0.007 RESID 59 (E): CA 58.835 58.835 59.483 -0.648 RESID 59 (E): CB 29.824 29.824 29.635 0.189 RESID 59 (E): H 8.301 8.301 8.405 -0.104 RESID 60 (K): N 118.414 118.414 118.112 0.302 RESID 60 (K): HA 4.023 4.023 4.162 -0.139 RESID 60 (K): CA 57.884 57.884 58.059 -0.175 RESID 60 (K): CB 32.425 32.425 31.908 0.517 RESID 60 (K): H 7.499 7.499 7.721 -0.222 RESID 61 (Y): N 120.082 120.082 121.802 -1.720 RESID 61 (Y): HA 3.749 3.749 3.954 -0.205 RESID 61 (Y): CA 59.050 59.050 60.758 -1.708 RESID 61 (Y): CB 38.630 38.630 37.944 0.686 RESID 61 (Y): H 7.852 7.852 7.749 0.103 RESID 62 (H): N 117.180 117.180 114.422 2.758 RESID 62 (H): HA 4.502 4.502 4.464 0.038 RESID 62 (H): CA 55.698 55.698 56.586 -0.888 RESID 62 (H): CB 30.235 30.235 29.863 0.372 RESID 62 (H): H 7.600 7.600 8.097 -0.497 N HA C CA CB H RESID 1 (M): 3.393 -0.089 ----- ----- -2.226 0.035 RESID 2 (N): 0.828 -0.109 ----- ----- -0.564 0.260 RESID 3 (I): 1.367 0.024 ----- 0.243 1.038 0.056 RESID 4 (S): 0.328 0.103 ----- -0.717 -0.101 -0.274 RESID 5 (D): 1.311 0.166 ----- ----- 0.323 -0.493 RESID 6 (I): 4.049 0.059 ----- -0.932 0.182 -0.374 RESID 7 (R): -1.012 -0.416 ----- 0.505 0.450 -0.074 RESID 8 (A): -3.547 0.070 ----- -0.018 0.304 -0.351 RESID 9 (G): 0.390 ----- ----- 0.159 ----- 0.495 RESID 10 (L): -1.789 0.244 ----- 0.247 1.101 0.681 RESID 11 (R): 0.275 -0.166 ----- 1.048 0.863 0.124 RESID 12 (T): -3.211 -0.066 ----- 0.162 0.394 0.517 RESID 13 (L): -1.533 0.067 ----- -0.140 1.090 -1.142 RESID 14 (V): 3.682 -0.241 ----- 0.362 0.385 -0.222 RESID 15 (E): 1.635 -0.074 ----- -1.271 -0.126 0.617 RESID 16 (N): -0.262 -0.064 ----- ----- -0.412 0.195 RESID 17 (E): -1.450 0.155 ----- -0.472 1.783 0.051 RESID 18 (E): 1.277 0.143 ----- -0.078 0.090 0.243 RESID 19 (T): -1.721 -0.147 ----- ----- -1.865 0.099 RESID 20 (T): -6.135 0.005 ----- ----- ----- -0.315 RESID 21 (F): -4.943 0.256 ----- -2.617 -0.989 0.054 RESID 22 (K): -1.255 -0.031 ----- -0.409 0.511 -0.461 RESID 23 (Q): 1.517 -0.191 ----- 0.391 -0.382 0.199 RESID 24 (I): -2.327 -0.195 ----- -0.097 0.694 -0.450 RESID 25 (A): 2.317 -0.168 ----- 0.994 0.896 0.132 RESID 26 (L): 0.087 0.014 ----- 0.030 0.438 -0.230 RESID 27 (E): -2.484 -0.053 ----- -0.383 0.802 -0.325 RESID 28 (S): -0.335 0.280 ----- ----- 0.871 0.257 RESID 29 (G): 1.202 ----- ----- 0.702 ----- -0.228 RESID 30 (L): 0.493 0.177 ----- ----- 1.166 0.112 RESID 31 (S): -1.045 0.020 ----- ----- 0.856 0.037 RESID 32 (T): ----- -0.433 ----- 1.714 -0.917 ----- RESID 33 (G): ----- ----- ----- -0.561 ----- -0.499 RESID 34 (T): 2.249 -0.107 ----- -0.446 -0.358 -0.023 RESID 35 (I): -0.383 -0.267 ----- -0.117 0.202 0.258 RESID 36 (S): -1.977 -0.689 ----- -0.141 0.163 0.592 RESID 37 (S): -2.035 -0.071 ----- -0.929 0.633 -0.086 RESID 38 (F): -0.258 0.054 ----- 0.386 0.224 0.048 RESID 39 (I): 2.659 -0.288 ----- 1.100 0.044 0.661 RESID 40 (N): -0.935 -0.093 ----- ----- 0.665 -0.522 RESID 41 (D): 3.619 0.231 ----- -1.137 -0.243 0.269 RESID 42 (K): 1.167 0.018 ----- ----- 0.224 0.338 RESID 43 (Y): 1.110 0.330 ----- ----- -1.028 0.768 RESID 44 (N): ----- ----- ----- ----- -0.035 ----- RESID 45 (G): ----- ----- ----- 0.344 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.027 ----- RESID 47 (N): ----- -0.157 ----- -1.405 1.602 -0.475 RESID 48 (E): 2.027 -0.050 ----- 0.604 -0.126 -0.082 RESID 49 (R): 0.549 -0.033 ----- 0.777 0.268 0.121 RESID 50 (V): 0.338 -0.044 ----- 0.331 0.374 0.282 RESID 51 (S): -0.850 -0.024 ----- 0.657 0.071 -0.203 RESID 52 (Q): 0.720 0.036 ----- 0.784 0.238 0.107 RESID 53 (T): 0.631 -0.141 ----- 0.936 0.186 0.471 RESID 54 (L): 0.193 0.401 ----- -0.393 -0.159 0.108 RESID 55 (Q): 3.351 0.083 ----- -0.331 -0.720 0.459 RESID 56 (R): -1.537 0.125 ----- -2.106 0.070 0.114 RESID 57 (W): -0.824 -0.255 ----- -2.336 -0.752 0.092 RESID 58 (L): 1.622 0.123 ----- 0.107 0.989 0.013 RESID 59 (E): -1.979 -0.007 ----- -0.648 0.189 -0.104 RESID 60 (K): 0.302 -0.139 ----- -0.175 0.517 -0.222 RESID 61 (Y): -1.720 -0.205 ----- -1.708 0.686 0.103 RESID 62 (H): 2.758 0.038 ----- -0.888 0.372 -0.497 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 56 Average Difference: -0.034 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 65 Average Difference: 0.007 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 49 Average Difference: 0.151 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.749 ppm Count: 58 Average Difference: -0.184 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 58 Average Difference: -0.023 +/- 0.366 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.631 -0.075 RESID 0 (P): CA 63.199 63.199 62.676 0.523 RESID 0 (P): CB 32.310 32.310 31.916 0.394 RESID 1 (M): N 122.140 122.140 123.360 -1.220 RESID 1 (M): HA 4.507 4.507 4.427 0.080 RESID 1 (M): CB 34.854 34.854 33.072 1.782 RESID 1 (M): H 8.665 8.665 8.422 0.243 RESID 2 (N): N 121.514 121.514 121.569 -0.055 RESID 2 (N): HA 4.807 4.807 4.831 -0.024 RESID 2 (N): CB 39.205 39.205 40.404 -1.199 RESID 2 (N): H 8.927 8.927 8.566 0.361 RESID 3 (I): N 123.748 123.748 122.204 1.544 RESID 3 (I): HA 3.959 3.959 3.841 0.118 RESID 3 (I): CA 65.293 65.293 64.789 0.504 RESID 3 (I): CB 38.104 38.104 37.764 0.341 RESID 3 (I): H 8.721 8.721 8.642 0.079 RESID 4 (S): N 115.783 115.783 115.165 0.618 RESID 4 (S): HA 4.147 4.147 4.098 0.049 RESID 4 (S): CA 61.528 61.528 62.017 -0.489 RESID 4 (S): CB 62.284 62.284 62.456 -0.172 RESID 4 (S): H 8.386 8.386 8.496 -0.110 RESID 5 (D): N 122.493 122.493 122.821 -0.328 RESID 5 (D): HA 4.623 4.623 4.501 0.122 RESID 5 (D): CB 40.842 40.842 40.748 0.094 RESID 5 (D): H 7.855 7.855 7.811 0.044 RESID 6 (I): N 123.982 123.982 120.020 3.962 RESID 6 (I): HA 3.797 3.797 3.747 0.050 RESID 6 (I): CA 64.772 64.772 65.617 -0.845 RESID 6 (I): CB 38.324 38.324 37.947 0.377 RESID 6 (I): H 8.048 8.048 7.726 0.322 RESID 7 (R): N 118.105 118.105 118.711 -0.606 RESID 7 (R): HA 3.817 3.817 4.241 -0.424 RESID 7 (R): CA 59.732 59.732 59.097 0.635 RESID 7 (R): CB 30.047 30.047 29.489 0.558 RESID 7 (R): H 8.285 8.285 7.967 0.318 RESID 8 (A): N 118.807 118.807 122.451 -3.644 RESID 8 (A): HA 4.123 4.123 4.130 -0.007 RESID 8 (A): CA 55.093 55.093 54.957 0.136 RESID 8 (A): CB 18.553 18.553 18.052 0.501 RESID 8 (A): H 8.093 8.093 7.705 0.388 RESID 9 (G): N 107.079 107.079 106.523 0.556 RESID 9 (G): CA 47.084 47.084 47.018 0.066 RESID 9 (G): H 8.358 8.358 8.324 0.034 RESID 10 (L): N 121.077 121.077 120.962 0.115 RESID 10 (L): HA 4.130 4.130 4.031 0.099 RESID 10 (L): CA 57.979 57.979 57.478 0.500 RESID 10 (L): CB 42.652 42.652 41.469 1.183 RESID 10 (L): H 8.116 8.116 7.614 0.502 RESID 11 (R): N 118.227 118.227 118.955 -0.728 RESID 11 (R): HA 3.803 3.803 4.042 -0.239 RESID 11 (R): CA 60.425 60.425 58.842 1.583 RESID 11 (R): CB 30.321 30.321 29.155 1.166 RESID 11 (R): H 8.472 8.472 7.751 0.721 RESID 12 (T): N 114.121 114.121 117.573 -3.452 RESID 12 (T): HA 3.965 3.965 3.971 -0.006 RESID 12 (T): CA 66.730 66.730 66.478 0.253 RESID 12 (T): CB 69.178 69.178 68.646 0.532 RESID 12 (T): H 8.180 8.180 7.673 0.507 RESID 13 (L): N 119.606 119.606 121.094 -1.488 RESID 13 (L): HA 4.100 4.100 4.103 -0.003 RESID 13 (L): CA 58.068 58.068 58.201 -0.133 RESID 13 (L): CB 43.019 43.019 41.181 1.838 RESID 13 (L): H 7.156 7.156 8.067 -0.911 RESID 14 (V): N 117.777 117.777 114.420 3.357 RESID 14 (V): HA 3.808 3.808 4.075 -0.267 RESID 14 (V): CA 65.464 65.464 64.955 0.509 RESID 14 (V): CB 31.895 31.895 31.643 0.252 RESID 14 (V): H 7.785 7.785 7.901 -0.116 RESID 15 (E): N 123.041 123.041 121.902 1.139 RESID 15 (E): HA 4.069 4.069 4.106 -0.037 RESID 15 (E): CA 57.624 57.624 59.230 -1.606 RESID 15 (E): CB 29.196 29.196 29.437 -0.241 RESID 15 (E): H 8.961 8.961 8.797 0.164 RESID 16 (N): N 114.935 114.935 115.059 -0.124 RESID 16 (N): HA 4.827 4.827 4.888 -0.061 RESID 16 (N): CB 38.526 38.526 38.949 -0.423 RESID 16 (N): H 7.863 7.863 7.850 0.013 RESID 17 (E): N 113.841 113.841 116.618 -2.777 RESID 17 (E): HA 4.070 4.070 3.981 0.089 RESID 17 (E): CA 57.624 57.624 57.940 -0.316 RESID 17 (E): CB 29.144 29.144 27.802 1.342 RESID 17 (E): H 8.008 8.008 7.966 0.042 RESID 18 (E): N 117.787 117.787 116.309 1.478 RESID 18 (E): HA 4.310 4.310 4.150 0.160 RESID 18 (E): CA 58.253 58.253 58.845 -0.592 RESID 18 (E): CB 30.377 30.377 30.202 0.175 RESID 18 (E): H 8.517 8.517 8.280 0.237 RESID 19 (T): N 110.292 110.292 111.788 -1.496 RESID 19 (T): HA 4.562 4.562 4.629 -0.067 RESID 19 (T): CB 68.196 68.196 70.301 -2.105 RESID 19 (T): H 7.457 7.457 7.402 0.055 RESID 20 (T): N 109.626 109.626 116.769 -7.143 RESID 20 (T): HA 4.633 4.633 4.763 -0.130 RESID 20 (T): H 8.188 8.188 8.278 -0.090 RESID 21 (F): N 118.935 118.935 123.811 -4.876 RESID 21 (F): HA 4.238 4.238 3.960 0.278 RESID 21 (F): CA 60.267 60.267 62.192 -1.925 RESID 21 (F): CB 37.796 37.796 37.962 -0.166 RESID 21 (F): H 8.714 8.714 8.659 0.055 RESID 22 (K): N 116.962 116.962 117.753 -0.791 RESID 22 (K): HA 3.881 3.881 3.970 -0.089 RESID 22 (K): CA 59.589 59.589 59.249 0.340 RESID 22 (K): CB 32.513 32.513 31.352 1.161 RESID 22 (K): H 8.234 8.234 8.438 -0.204 RESID 23 (Q): N 121.042 121.042 119.838 1.204 RESID 23 (Q): HA 3.975 3.975 4.173 -0.198 RESID 23 (Q): CA 58.974 58.974 58.371 0.603 RESID 23 (Q): CB 27.940 27.940 28.089 -0.149 RESID 23 (Q): H 7.859 7.859 7.718 0.141 RESID 24 (I): N 118.125 118.125 120.206 -2.081 RESID 24 (I): HA 2.842 2.842 3.169 -0.327 RESID 24 (I): CA 65.094 65.094 64.744 0.350 RESID 24 (I): CB 37.778 37.778 36.995 0.783 RESID 24 (I): H 7.871 7.871 7.706 0.165 RESID 25 (A): N 125.380 125.380 123.571 1.809 RESID 25 (A): HA 3.855 3.855 3.976 -0.121 RESID 25 (A): CA 55.982 55.982 54.868 1.114 RESID 25 (A): CB 19.314 19.314 18.524 0.790 RESID 25 (A): H 8.452 8.452 8.068 0.384 RESID 26 (L): N 119.285 119.285 119.308 -0.023 RESID 26 (L): HA 4.041 4.041 3.961 0.080 RESID 26 (L): CA 57.976 57.976 57.977 -0.000 RESID 26 (L): CB 42.337 42.337 41.819 0.518 RESID 26 (L): H 7.936 7.936 8.130 -0.194 RESID 27 (E): N 115.748 115.748 116.281 -0.533 RESID 27 (E): HA 4.209 4.209 4.343 -0.134 RESID 27 (E): CA 58.243 58.243 58.561 -0.318 RESID 27 (E): CB 30.836 30.836 30.006 0.830 RESID 27 (E): H 8.050 8.050 8.553 -0.503 RESID 28 (S): N 113.421 113.421 113.088 0.333 RESID 28 (S): HA 4.597 4.597 4.585 0.012 RESID 28 (S): CB 65.743 65.743 64.286 1.457 RESID 28 (S): H 8.476 8.476 8.301 0.175 RESID 29 (G): N 112.001 112.001 112.227 -0.226 RESID 29 (G): CA 45.893 45.893 45.640 0.253 RESID 29 (G): H 8.074 8.074 8.075 -0.001 RESID 30 (L): N 120.750 120.750 119.291 1.459 RESID 30 (L): HA 4.609 4.609 4.497 0.112 RESID 30 (L): CB 44.177 44.177 42.911 1.266 RESID 30 (L): H 7.545 7.545 7.369 0.176 RESID 31 (S): N 113.993 113.993 111.706 2.287 RESID 31 (S): HA 4.568 4.568 4.688 -0.120 RESID 31 (S): CB 64.928 64.928 64.892 0.036 RESID 31 (S): H 8.326 8.326 8.048 0.278 RESID 32 (T): HA 3.606 3.606 4.025 -0.419 RESID 32 (T): CA 66.547 66.547 66.515 0.032 RESID 32 (T): CB 67.740 67.740 68.623 -0.883 RESID 33 (G): CA 46.761 46.761 47.178 -0.417 RESID 33 (G): H 7.877 7.877 8.812 -0.935 RESID 34 (T): N 121.948 121.948 119.633 2.315 RESID 34 (T): HA 3.737 3.737 3.493 0.244 RESID 34 (T): CA 66.578 66.578 66.219 0.359 RESID 34 (T): CB 67.956 67.956 68.531 -0.575 RESID 34 (T): H 7.877 7.877 7.140 0.737 RESID 35 (I): N 120.301 120.301 121.815 -1.514 RESID 35 (I): HA 3.199 3.199 3.423 -0.224 RESID 35 (I): CA 65.514 65.514 65.996 -0.482 RESID 35 (I): CB 37.869 37.869 37.601 0.268 RESID 35 (I): H 7.750 7.750 8.052 -0.302 RESID 36 (S): N 113.120 113.120 114.702 -1.582 RESID 36 (S): HA 3.535 3.535 4.038 -0.503 RESID 36 (S): CA 61.365 61.365 62.234 -0.869 RESID 36 (S): CB 62.114 62.114 62.542 -0.428 RESID 36 (S): H 8.322 8.322 8.294 0.028 RESID 37 (S): N 116.941 116.941 117.707 -0.766 RESID 37 (S): HA 4.196 4.196 4.270 -0.074 RESID 37 (S): CA 61.201 61.201 61.218 -0.017 RESID 37 (S): CB 63.821 63.821 63.004 0.817 RESID 37 (S): H 8.096 8.096 7.705 0.391 RESID 38 (F): N 123.225 123.225 123.614 -0.389 RESID 38 (F): HA 4.354 4.354 4.247 0.107 RESID 38 (F): CA 61.899 61.899 61.431 0.468 RESID 38 (F): CB 39.310 39.310 39.247 0.063 RESID 38 (F): H 8.541 8.541 8.471 0.070 RESID 39 (I): N 121.189 121.189 120.729 0.460 RESID 39 (I): HA 3.430 3.430 3.524 -0.094 RESID 39 (I): CA 65.804 65.804 65.543 0.261 RESID 39 (I): CB 37.858 37.858 37.765 0.093 RESID 39 (I): H 8.619 8.619 8.597 0.022 RESID 40 (N): N 115.447 115.447 115.807 -0.360 RESID 40 (N): HA 4.648 4.648 4.460 0.188 RESID 40 (N): CB 39.243 39.243 38.442 0.801 RESID 40 (N): H 7.547 7.547 8.187 -0.640 RESID 41 (D): N 119.335 119.335 115.808 3.527 RESID 41 (D): HA 4.393 4.393 4.264 0.129 RESID 41 (D): CA 54.531 54.531 56.046 -1.515 RESID 41 (D): CB 39.581 39.581 40.140 -0.559 RESID 41 (D): H 7.933 7.933 7.853 0.080 RESID 42 (K): N 117.025 117.025 116.634 0.391 RESID 42 (K): HA 4.520 4.520 4.181 0.339 RESID 42 (K): CB 33.693 33.693 32.884 0.809 RESID 42 (K): H 8.418 8.418 7.606 0.812 RESID 43 (Y): N 122.804 122.804 121.449 1.355 RESID 43 (Y): HA 4.663 4.663 4.320 0.343 RESID 43 (Y): CB 38.132 38.132 39.048 -0.916 RESID 43 (Y): H 8.437 8.437 7.635 0.802 RESID 44 (N): CB 38.647 38.647 39.694 -1.047 RESID 45 (G): CA 45.034 45.034 45.577 -0.542 RESID 46 (D): CB 40.065 40.065 39.936 0.129 RESID 47 (N): HA 4.520 4.520 4.651 -0.131 RESID 47 (N): CA 54.705 54.705 55.852 -1.147 RESID 47 (N): CB 40.262 40.262 38.648 1.614 RESID 47 (N): H 8.291 8.291 8.814 -0.523 RESID 48 (E): N 121.849 121.849 120.965 0.884 RESID 48 (E): HA 4.127 4.127 4.117 0.010 RESID 48 (E): CA 60.052 60.052 59.561 0.491 RESID 48 (E): CB 29.155 29.155 29.536 -0.381 RESID 48 (E): H 8.695 8.695 8.893 -0.198 RESID 49 (R): N 120.467 120.467 119.770 0.697 RESID 49 (R): HA 4.105 4.105 4.085 0.020 RESID 49 (R): CA 59.130 59.130 59.295 -0.165 RESID 49 (R): CB 30.078 30.078 30.102 -0.024 RESID 49 (R): H 7.958 7.958 7.686 0.272 RESID 50 (V): N 119.496 119.496 118.770 0.726 RESID 50 (V): HA 3.362 3.362 3.516 -0.154 RESID 50 (V): CA 67.008 67.008 66.234 0.775 RESID 50 (V): CB 31.759 31.759 30.919 0.841 RESID 50 (V): H 7.767 7.767 7.464 0.303 RESID 51 (S): N 114.856 114.856 115.952 -1.096 RESID 51 (S): HA 3.665 3.665 3.600 0.065 RESID 51 (S): CA 62.288 62.288 61.715 0.573 RESID 51 (S): CB 62.823 62.823 62.700 0.123 RESID 51 (S): H 8.296 8.296 8.283 0.013 RESID 52 (Q): N 120.482 120.482 120.814 -0.332 RESID 52 (Q): HA 4.167 4.167 4.050 0.117 RESID 52 (Q): CA 59.179 59.179 58.857 0.322 RESID 52 (Q): CB 28.441 28.441 28.326 0.115 RESID 52 (Q): H 8.012 8.012 8.304 -0.292 RESID 53 (T): N 117.745 117.745 117.057 0.688 RESID 53 (T): HA 3.981 3.981 4.071 -0.090 RESID 53 (T): CA 67.070 67.070 66.539 0.531 RESID 53 (T): CB 68.860 68.860 68.517 0.343 RESID 53 (T): H 7.960 7.960 7.888 0.072 RESID 54 (L): N 122.166 122.166 121.683 0.483 RESID 54 (L): HA 4.334 4.334 3.809 0.525 RESID 54 (L): CA 57.483 57.483 58.245 -0.762 RESID 54 (L): CB 41.080 41.080 41.013 0.067 RESID 54 (L): H 8.376 8.376 8.134 0.242 RESID 55 (Q): N 122.381 122.381 118.814 3.567 RESID 55 (Q): HA 4.060 4.060 3.983 0.077 RESID 55 (Q): CA 59.427 59.427 59.568 -0.141 RESID 55 (Q): CB 27.548 27.548 28.405 -0.857 RESID 55 (Q): H 9.086 9.086 8.423 0.663 RESID 56 (R): N 117.595 117.595 119.393 -1.798 RESID 56 (R): HA 4.179 4.179 4.074 0.105 RESID 56 (R): CA 57.448 57.448 59.498 -2.050 RESID 56 (R): CB 30.192 30.192 30.121 0.071 RESID 56 (R): H 7.690 7.690 7.648 0.042 RESID 57 (W): N 120.743 120.743 122.035 -1.292 RESID 57 (W): HA 4.096 4.096 4.356 -0.260 RESID 57 (W): CA 58.856 58.856 61.451 -2.595 RESID 57 (W): CB 28.557 28.557 29.367 -0.810 RESID 57 (W): H 7.754 7.754 7.828 -0.074 RESID 58 (L): N 121.472 121.472 119.788 1.684 RESID 58 (L): HA 3.680 3.680 3.846 -0.166 RESID 58 (L): CA 58.178 58.178 58.603 -0.425 RESID 58 (L): CB 42.947 42.947 41.890 1.057 RESID 58 (L): H 8.699 8.699 8.948 -0.249 RESID 59 (E): N 117.216 117.216 119.236 -2.020 RESID 59 (E): HA 3.957 3.957 3.972 -0.015 RESID 59 (E): CA 58.835 58.835 59.993 -1.158 RESID 59 (E): CB 29.824 29.824 29.465 0.359 RESID 59 (E): H 8.301 8.301 8.695 -0.394 RESID 60 (K): N 118.414 118.414 118.059 0.355 RESID 60 (K): HA 4.023 4.023 4.035 -0.012 RESID 60 (K): CA 57.884 57.884 58.686 -0.802 RESID 60 (K): CB 32.425 32.425 32.135 0.290 RESID 60 (K): H 7.499 7.499 7.537 -0.038 RESID 61 (Y): N 120.082 120.082 119.445 0.637 RESID 61 (Y): HA 3.749 3.749 3.942 -0.193 RESID 61 (Y): CA 59.050 59.050 60.318 -1.268 RESID 61 (Y): CB 38.630 38.630 38.278 0.352 RESID 61 (Y): H 7.852 7.852 7.697 0.155 RESID 62 (H): N 117.180 117.180 114.721 2.459 RESID 62 (H): HA 4.502 4.502 4.331 0.171 RESID 62 (H): CA 55.698 55.698 58.385 -2.687 RESID 62 (H): CB 30.235 30.235 30.625 -0.390 RESID 62 (H): H 7.600 7.600 8.516 -0.916 N HA C CA CB H RESID 1 (M): -1.220 0.080 ----- ----- 1.782 0.243 RESID 2 (N): -0.055 -0.024 ----- ----- -1.199 0.361 RESID 3 (I): 1.544 0.118 ----- 0.504 0.341 0.079 RESID 4 (S): 0.618 0.049 ----- -0.489 -0.172 -0.110 RESID 5 (D): -0.328 0.122 ----- ----- 0.094 0.044 RESID 6 (I): 3.962 0.050 ----- -0.845 0.377 0.322 RESID 7 (R): -0.606 -0.424 ----- 0.635 0.558 0.318 RESID 8 (A): -3.644 -0.007 ----- 0.136 0.501 0.388 RESID 9 (G): 0.556 ----- ----- 0.066 ----- 0.034 RESID 10 (L): 0.115 0.099 ----- 0.500 1.183 0.502 RESID 11 (R): -0.728 -0.239 ----- 1.583 1.166 0.721 RESID 12 (T): -3.452 -0.006 ----- 0.253 0.532 0.507 RESID 13 (L): -1.488 -0.003 ----- -0.133 1.838 -0.911 RESID 14 (V): 3.357 -0.267 ----- 0.509 0.252 -0.116 RESID 15 (E): 1.139 -0.037 ----- -1.606 -0.241 0.164 RESID 16 (N): -0.124 -0.061 ----- ----- -0.423 0.013 RESID 17 (E): -2.777 0.089 ----- -0.316 1.342 0.042 RESID 18 (E): 1.478 0.160 ----- -0.592 0.175 0.237 RESID 19 (T): -1.496 -0.067 ----- ----- -2.105 0.055 RESID 20 (T): -7.143 -0.130 ----- ----- ----- -0.090 RESID 21 (F): -4.876 0.278 ----- -1.925 -0.166 0.055 RESID 22 (K): -0.791 -0.089 ----- 0.340 1.161 -0.204 RESID 23 (Q): 1.204 -0.198 ----- 0.603 -0.149 0.141 RESID 24 (I): -2.081 -0.327 ----- 0.350 0.783 0.165 RESID 25 (A): 1.809 -0.121 ----- 1.114 0.790 0.384 RESID 26 (L): -0.023 0.080 ----- -0.000 0.518 -0.194 RESID 27 (E): -0.533 -0.134 ----- -0.318 0.830 -0.503 RESID 28 (S): 0.333 0.012 ----- ----- 1.457 0.175 RESID 29 (G): -0.226 ----- ----- 0.253 ----- -0.001 RESID 30 (L): 1.459 0.112 ----- ----- 1.266 0.176 RESID 31 (S): 2.287 -0.120 ----- ----- 0.036 0.278 RESID 32 (T): ----- -0.419 ----- 0.032 -0.883 ----- RESID 33 (G): ----- ----- ----- -0.417 ----- -0.935 RESID 34 (T): 2.315 0.244 ----- 0.359 -0.575 0.737 RESID 35 (I): -1.514 -0.224 ----- -0.482 0.268 -0.302 RESID 36 (S): -1.582 -0.503 ----- -0.869 -0.428 0.028 RESID 37 (S): -0.766 -0.074 ----- -0.017 0.817 0.391 RESID 38 (F): -0.389 0.107 ----- 0.468 0.063 0.070 RESID 39 (I): 0.460 -0.094 ----- 0.261 0.093 0.022 RESID 40 (N): -0.360 0.188 ----- ----- 0.801 -0.640 RESID 41 (D): 3.527 0.129 ----- -1.515 -0.559 0.080 RESID 42 (K): 0.391 0.339 ----- ----- 0.809 0.812 RESID 43 (Y): 1.355 0.343 ----- ----- -0.916 0.802 RESID 44 (N): ----- ----- ----- ----- -1.047 ----- RESID 45 (G): ----- ----- ----- -0.542 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.129 ----- RESID 47 (N): ----- -0.131 ----- -1.147 1.614 -0.523 RESID 48 (E): 0.884 0.010 ----- 0.491 -0.381 -0.198 RESID 49 (R): 0.697 0.020 ----- -0.165 -0.024 0.272 RESID 50 (V): 0.726 -0.154 ----- 0.775 0.841 0.303 RESID 51 (S): -1.096 0.065 ----- 0.573 0.123 0.013 RESID 52 (Q): -0.332 0.117 ----- 0.322 0.115 -0.292 RESID 53 (T): 0.688 -0.090 ----- 0.531 0.343 0.072 RESID 54 (L): 0.483 0.525 ----- -0.762 0.067 0.242 RESID 55 (Q): 3.567 0.077 ----- -0.141 -0.857 0.663 RESID 56 (R): -1.798 0.105 ----- -2.050 0.071 0.042 RESID 57 (W): -1.292 -0.260 ----- -2.595 -0.810 -0.074 RESID 58 (L): 1.684 -0.166 ----- -0.425 1.057 -0.249 RESID 59 (E): -2.020 -0.015 ----- -1.158 0.359 -0.394 RESID 60 (K): 0.355 -0.012 ----- -0.802 0.290 -0.038 RESID 61 (Y): 0.637 -0.193 ----- -1.268 0.352 0.155 RESID 62 (H): 2.459 0.171 ----- -2.687 -0.390 -0.916 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 56 Average Difference: 0.047 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 65 Average Difference: -0.006 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 49 Average Difference: 0.247 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 58 Average Difference: -0.246 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 58 Average Difference: -0.059 +/- 0.387 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.436 0.120 RESID 0 (P): CA 63.199 63.199 63.035 0.164 RESID 0 (P): CB 32.310 32.310 32.010 0.300 RESID 1 (M): N 122.140 122.140 124.179 -2.039 RESID 1 (M): HA 4.507 4.507 4.374 0.133 RESID 1 (M): CB 34.854 34.854 32.873 1.981 RESID 1 (M): H 8.665 8.665 8.253 0.412 RESID 2 (N): N 121.514 121.514 123.032 -1.518 RESID 2 (N): HA 4.807 4.807 4.750 0.057 RESID 2 (N): CB 39.205 39.205 39.294 -0.089 RESID 2 (N): H 8.927 8.927 8.357 0.570 RESID 3 (I): N 123.748 123.748 120.729 3.019 RESID 3 (I): HA 3.959 3.959 3.894 0.065 RESID 3 (I): CA 65.293 65.293 65.316 -0.023 RESID 3 (I): CB 38.104 38.104 37.966 0.138 RESID 3 (I): H 8.721 8.721 8.626 0.095 RESID 4 (S): N 115.783 115.783 114.875 0.908 RESID 4 (S): HA 4.147 4.147 4.091 0.056 RESID 4 (S): CA 61.528 61.528 61.785 -0.257 RESID 4 (S): CB 62.284 62.284 62.611 -0.327 RESID 4 (S): H 8.386 8.386 8.193 0.193 RESID 5 (D): N 122.493 122.493 122.572 -0.079 RESID 5 (D): HA 4.623 4.623 4.538 0.085 RESID 5 (D): CB 40.842 40.842 40.826 0.016 RESID 5 (D): H 7.855 7.855 8.528 -0.673 RESID 6 (I): N 123.982 123.982 120.055 3.927 RESID 6 (I): HA 3.797 3.797 3.671 0.126 RESID 6 (I): CA 64.772 64.772 65.660 -0.888 RESID 6 (I): CB 38.324 38.324 38.108 0.216 RESID 6 (I): H 8.048 8.048 8.414 -0.366 RESID 7 (R): N 118.105 118.105 118.747 -0.642 RESID 7 (R): HA 3.817 3.817 4.210 -0.393 RESID 7 (R): CA 59.732 59.732 59.118 0.614 RESID 7 (R): CB 30.047 30.047 29.407 0.641 RESID 7 (R): H 8.285 8.285 8.021 0.264 RESID 8 (A): N 118.807 118.807 121.969 -3.162 RESID 8 (A): HA 4.123 4.123 4.142 -0.019 RESID 8 (A): CA 55.093 55.093 54.792 0.301 RESID 8 (A): CB 18.553 18.553 17.980 0.573 RESID 8 (A): H 8.093 8.093 7.604 0.489 RESID 9 (G): N 107.079 107.079 106.650 0.429 RESID 9 (G): CA 47.084 47.084 46.495 0.589 RESID 9 (G): H 8.358 8.358 7.719 0.639 RESID 10 (L): N 121.077 121.077 122.773 -1.696 RESID 10 (L): HA 4.130 4.130 3.852 0.278 RESID 10 (L): CA 57.979 57.979 57.617 0.362 RESID 10 (L): CB 42.652 42.652 41.616 1.036 RESID 10 (L): H 8.116 8.116 7.389 0.727 RESID 11 (R): N 118.227 118.227 118.140 0.087 RESID 11 (R): HA 3.803 3.803 3.925 -0.122 RESID 11 (R): CA 60.425 60.425 59.868 0.557 RESID 11 (R): CB 30.321 30.321 29.061 1.260 RESID 11 (R): H 8.472 8.472 8.054 0.418 RESID 12 (T): N 114.121 114.121 117.431 -3.310 RESID 12 (T): HA 3.965 3.965 4.025 -0.060 RESID 12 (T): CA 66.730 66.730 66.657 0.073 RESID 12 (T): CB 69.178 69.178 68.179 0.999 RESID 12 (T): H 8.180 8.180 7.515 0.665 RESID 13 (L): N 119.606 119.606 120.503 -0.897 RESID 13 (L): HA 4.100 4.100 4.093 0.007 RESID 13 (L): CA 58.068 58.068 58.111 -0.043 RESID 13 (L): CB 43.019 43.019 41.173 1.846 RESID 13 (L): H 7.156 7.156 7.685 -0.529 RESID 14 (V): N 117.777 117.777 114.612 3.165 RESID 14 (V): HA 3.808 3.808 3.864 -0.056 RESID 14 (V): CA 65.464 65.464 65.342 0.122 RESID 14 (V): CB 31.895 31.895 31.394 0.501 RESID 14 (V): H 7.785 7.785 7.942 -0.157 RESID 15 (E): N 123.041 123.041 121.635 1.406 RESID 15 (E): HA 4.069 4.069 4.122 -0.053 RESID 15 (E): CA 57.624 57.624 59.052 -1.428 RESID 15 (E): CB 29.196 29.196 29.282 -0.086 RESID 15 (E): H 8.961 8.961 8.773 0.188 RESID 16 (N): N 114.935 114.935 114.988 -0.053 RESID 16 (N): HA 4.827 4.827 4.888 -0.061 RESID 16 (N): CB 38.526 38.526 39.220 -0.694 RESID 16 (N): H 7.863 7.863 7.660 0.203 RESID 17 (E): N 113.841 113.841 115.446 -1.605 RESID 17 (E): HA 4.070 4.070 3.965 0.105 RESID 17 (E): CA 57.624 57.624 58.064 -0.440 RESID 17 (E): CB 29.144 29.144 27.177 1.967 RESID 17 (E): H 8.008 8.008 7.909 0.099 RESID 18 (E): N 117.787 117.787 116.198 1.589 RESID 18 (E): HA 4.310 4.310 4.113 0.197 RESID 18 (E): CA 58.253 58.253 58.375 -0.122 RESID 18 (E): CB 30.377 30.377 30.104 0.273 RESID 18 (E): H 8.517 8.517 8.134 0.383 RESID 19 (T): N 110.292 110.292 110.363 -0.071 RESID 19 (T): HA 4.562 4.562 4.550 0.012 RESID 19 (T): CB 68.196 68.196 69.717 -1.521 RESID 19 (T): H 7.457 7.457 7.339 0.118 RESID 20 (T): N 109.626 109.626 115.260 -5.634 RESID 20 (T): HA 4.633 4.633 4.788 -0.155 RESID 20 (T): H 8.188 8.188 8.222 -0.034 RESID 21 (F): N 118.935 118.935 123.934 -4.999 RESID 21 (F): HA 4.238 4.238 3.983 0.255 RESID 21 (F): CA 60.267 60.267 63.076 -2.809 RESID 21 (F): CB 37.796 37.796 38.614 -0.818 RESID 21 (F): H 8.714 8.714 9.082 -0.368 RESID 22 (K): N 116.962 116.962 117.690 -0.728 RESID 22 (K): HA 3.881 3.881 3.897 -0.016 RESID 22 (K): CA 59.589 59.589 59.634 -0.045 RESID 22 (K): CB 32.513 32.513 31.533 0.980 RESID 22 (K): H 8.234 8.234 8.649 -0.415 RESID 23 (Q): N 121.042 121.042 119.910 1.132 RESID 23 (Q): HA 3.975 3.975 4.192 -0.217 RESID 23 (Q): CA 58.974 58.974 58.565 0.409 RESID 23 (Q): CB 27.940 27.940 28.270 -0.330 RESID 23 (Q): H 7.859 7.859 7.736 0.123 RESID 24 (I): N 118.125 118.125 120.337 -2.212 RESID 24 (I): HA 2.842 2.842 3.225 -0.383 RESID 24 (I): CA 65.094 65.094 65.249 -0.155 RESID 24 (I): CB 37.778 37.778 37.073 0.705 RESID 24 (I): H 7.871 7.871 8.201 -0.330 RESID 25 (A): N 125.380 125.380 123.634 1.746 RESID 25 (A): HA 3.855 3.855 4.048 -0.193 RESID 25 (A): CA 55.982 55.982 54.950 1.032 RESID 25 (A): CB 19.314 19.314 18.560 0.754 RESID 25 (A): H 8.452 8.452 8.245 0.207 RESID 26 (L): N 119.285 119.285 119.012 0.273 RESID 26 (L): HA 4.041 4.041 4.012 0.029 RESID 26 (L): CA 57.976 57.976 57.952 0.024 RESID 26 (L): CB 42.337 42.337 41.758 0.579 RESID 26 (L): H 7.936 7.936 8.340 -0.404 RESID 27 (E): N 115.748 115.748 117.455 -1.707 RESID 27 (E): HA 4.209 4.209 4.314 -0.105 RESID 27 (E): CA 58.243 58.243 58.494 -0.251 RESID 27 (E): CB 30.836 30.836 30.171 0.665 RESID 27 (E): H 8.050 8.050 8.639 -0.589 RESID 28 (S): N 113.421 113.421 112.317 1.104 RESID 28 (S): HA 4.597 4.597 4.357 0.240 RESID 28 (S): CB 65.743 65.743 64.623 1.120 RESID 28 (S): H 8.476 8.476 8.240 0.236 RESID 29 (G): N 112.001 112.001 111.080 0.921 RESID 29 (G): CA 45.893 45.893 45.090 0.803 RESID 29 (G): H 8.074 8.074 8.139 -0.065 RESID 30 (L): N 120.750 120.750 119.408 1.342 RESID 30 (L): HA 4.609 4.609 4.646 -0.037 RESID 30 (L): CB 44.177 44.177 43.936 0.241 RESID 30 (L): H 7.545 7.545 7.371 0.174 RESID 31 (S): N 113.993 113.993 114.644 -0.651 RESID 31 (S): HA 4.568 4.568 4.663 -0.095 RESID 31 (S): CB 64.928 64.928 65.162 -0.234 RESID 31 (S): H 8.326 8.326 8.568 -0.242 RESID 32 (T): HA 3.606 3.606 4.161 -0.555 RESID 32 (T): CA 66.547 66.547 65.251 1.296 RESID 32 (T): CB 67.740 67.740 68.462 -0.722 RESID 33 (G): CA 46.761 46.761 46.800 -0.039 RESID 33 (G): H 7.877 7.877 8.448 -0.571 RESID 34 (T): N 121.948 121.948 119.614 2.334 RESID 34 (T): HA 3.737 3.737 4.086 -0.349 RESID 34 (T): CA 66.578 66.578 66.985 -0.407 RESID 34 (T): CB 67.956 67.956 68.655 -0.699 RESID 34 (T): H 7.877 7.877 7.617 0.260 RESID 35 (I): N 120.301 120.301 121.049 -0.748 RESID 35 (I): HA 3.199 3.199 3.655 -0.456 RESID 35 (I): CA 65.514 65.514 65.781 -0.267 RESID 35 (I): CB 37.869 37.869 37.586 0.283 RESID 35 (I): H 7.750 7.750 7.672 0.078 RESID 36 (S): N 113.120 113.120 115.550 -2.430 RESID 36 (S): HA 3.535 3.535 4.134 -0.599 RESID 36 (S): CA 61.365 61.365 61.717 -0.352 RESID 36 (S): CB 62.114 62.114 62.678 -0.564 RESID 36 (S): H 8.322 8.322 7.835 0.487 RESID 37 (S): N 116.941 116.941 117.519 -0.578 RESID 37 (S): HA 4.196 4.196 4.250 -0.054 RESID 37 (S): CA 61.201 61.201 61.365 -0.164 RESID 37 (S): CB 63.821 63.821 63.187 0.634 RESID 37 (S): H 8.096 8.096 8.214 -0.118 RESID 38 (F): N 123.225 123.225 122.786 0.439 RESID 38 (F): HA 4.354 4.354 4.253 0.101 RESID 38 (F): CA 61.899 61.899 61.492 0.407 RESID 38 (F): CB 39.310 39.310 39.106 0.204 RESID 38 (F): H 8.541 8.541 8.163 0.378 RESID 39 (I): N 121.189 121.189 118.991 2.198 RESID 39 (I): HA 3.430 3.430 3.610 -0.180 RESID 39 (I): CA 65.804 65.804 64.605 1.199 RESID 39 (I): CB 37.858 37.858 37.669 0.189 RESID 39 (I): H 8.619 8.619 8.483 0.136 RESID 40 (N): N 115.447 115.447 115.541 -0.094 RESID 40 (N): HA 4.648 4.648 4.688 -0.040 RESID 40 (N): CB 39.243 39.243 38.518 0.725 RESID 40 (N): H 7.547 7.547 8.198 -0.651 RESID 41 (D): N 119.335 119.335 116.139 3.196 RESID 41 (D): HA 4.393 4.393 4.249 0.144 RESID 41 (D): CA 54.531 54.531 55.713 -1.182 RESID 41 (D): CB 39.581 39.581 39.818 -0.237 RESID 41 (D): H 7.933 7.933 7.787 0.146 RESID 42 (K): N 117.025 117.025 116.521 0.504 RESID 42 (K): HA 4.520 4.520 4.300 0.220 RESID 42 (K): CB 33.693 33.693 33.122 0.571 RESID 42 (K): H 8.418 8.418 8.013 0.405 RESID 43 (Y): N 122.804 122.804 122.089 0.715 RESID 43 (Y): HA 4.663 4.663 4.287 0.376 RESID 43 (Y): CB 38.132 38.132 39.097 -0.965 RESID 43 (Y): H 8.437 8.437 7.804 0.633 RESID 44 (N): CB 38.647 38.647 39.667 -1.020 RESID 45 (G): CA 45.034 45.034 45.465 -0.431 RESID 46 (D): CB 40.065 40.065 39.711 0.354 RESID 47 (N): HA 4.520 4.520 4.414 0.106 RESID 47 (N): CA 54.705 54.705 56.681 -1.976 RESID 47 (N): CB 40.262 40.262 38.434 1.828 RESID 47 (N): H 8.291 8.291 9.015 -0.724 RESID 48 (E): N 121.849 121.849 120.906 0.943 RESID 48 (E): HA 4.127 4.127 4.061 0.066 RESID 48 (E): CA 60.052 60.052 59.900 0.152 RESID 48 (E): CB 29.155 29.155 29.562 -0.407 RESID 48 (E): H 8.695 8.695 8.814 -0.119 RESID 49 (R): N 120.467 120.467 119.816 0.651 RESID 49 (R): HA 4.105 4.105 3.974 0.131 RESID 49 (R): CA 59.130 59.130 59.448 -0.318 RESID 49 (R): CB 30.078 30.078 29.931 0.147 RESID 49 (R): H 7.958 7.958 7.482 0.476 RESID 50 (V): N 119.496 119.496 118.889 0.607 RESID 50 (V): HA 3.362 3.362 3.389 -0.027 RESID 50 (V): CA 67.008 67.008 66.726 0.282 RESID 50 (V): CB 31.759 31.759 31.346 0.413 RESID 50 (V): H 7.767 7.767 8.002 -0.235 RESID 51 (S): N 114.856 114.856 115.247 -0.391 RESID 51 (S): HA 3.665 3.665 3.477 0.188 RESID 51 (S): CA 62.288 62.288 61.794 0.494 RESID 51 (S): CB 62.823 62.823 62.347 0.476 RESID 51 (S): H 8.296 8.296 8.067 0.229 RESID 52 (Q): N 120.482 120.482 120.195 0.287 RESID 52 (Q): HA 4.167 4.167 4.091 0.076 RESID 52 (Q): CA 59.179 59.179 58.237 0.942 RESID 52 (Q): CB 28.441 28.441 28.005 0.436 RESID 52 (Q): H 8.012 8.012 8.532 -0.520 RESID 53 (T): N 117.745 117.745 117.684 0.061 RESID 53 (T): HA 3.981 3.981 4.072 -0.091 RESID 53 (T): CA 67.070 67.070 66.765 0.305 RESID 53 (T): CB 68.860 68.860 68.672 0.188 RESID 53 (T): H 7.960 7.960 7.291 0.669 RESID 54 (L): N 122.166 122.166 121.792 0.374 RESID 54 (L): HA 4.334 4.334 3.963 0.371 RESID 54 (L): CA 57.483 57.483 58.049 -0.566 RESID 54 (L): CB 41.080 41.080 41.231 -0.151 RESID 54 (L): H 8.376 8.376 8.099 0.277 RESID 55 (Q): N 122.381 122.381 118.897 3.484 RESID 55 (Q): HA 4.060 4.060 3.972 0.088 RESID 55 (Q): CA 59.427 59.427 59.654 -0.227 RESID 55 (Q): CB 27.548 27.548 28.288 -0.740 RESID 55 (Q): H 9.086 9.086 8.529 0.557 RESID 56 (R): N 117.595 117.595 119.311 -1.716 RESID 56 (R): HA 4.179 4.179 4.000 0.179 RESID 56 (R): CA 57.448 57.448 59.385 -1.937 RESID 56 (R): CB 30.192 30.192 30.013 0.179 RESID 56 (R): H 7.690 7.690 7.613 0.077 RESID 57 (W): N 120.743 120.743 121.838 -1.095 RESID 57 (W): HA 4.096 4.096 4.356 -0.260 RESID 57 (W): CA 58.856 58.856 61.671 -2.815 RESID 57 (W): CB 28.557 28.557 29.203 -0.646 RESID 57 (W): H 7.754 7.754 7.795 -0.041 RESID 58 (L): N 121.472 121.472 119.725 1.747 RESID 58 (L): HA 3.680 3.680 3.606 0.074 RESID 58 (L): CA 58.178 58.178 58.112 0.066 RESID 58 (L): CB 42.947 42.947 42.141 0.806 RESID 58 (L): H 8.699 8.699 8.741 -0.042 RESID 59 (E): N 117.216 117.216 119.242 -2.026 RESID 59 (E): HA 3.957 3.957 3.921 0.036 RESID 59 (E): CA 58.835 58.835 59.859 -1.024 RESID 59 (E): CB 29.824 29.824 29.479 0.345 RESID 59 (E): H 8.301 8.301 8.624 -0.323 RESID 60 (K): N 118.414 118.414 118.021 0.393 RESID 60 (K): HA 4.023 4.023 4.335 -0.312 RESID 60 (K): CA 57.884 57.884 58.531 -0.647 RESID 60 (K): CB 32.425 32.425 31.885 0.540 RESID 60 (K): H 7.499 7.499 7.857 -0.358 RESID 61 (Y): N 120.082 120.082 121.412 -1.330 RESID 61 (Y): HA 3.749 3.749 3.946 -0.197 RESID 61 (Y): CA 59.050 59.050 60.717 -1.667 RESID 61 (Y): CB 38.630 38.630 38.186 0.444 RESID 61 (Y): H 7.852 7.852 7.606 0.246 RESID 62 (H): N 117.180 117.180 113.046 4.134 RESID 62 (H): HA 4.502 4.502 4.716 -0.214 RESID 62 (H): CA 55.698 55.698 56.245 -0.547 RESID 62 (H): CB 30.235 30.235 30.947 -0.712 RESID 62 (H): H 7.600 7.600 7.779 -0.179 N HA C CA CB H RESID 1 (M): -2.039 0.133 ----- ----- 1.981 0.412 RESID 2 (N): -1.518 0.057 ----- ----- -0.089 0.570 RESID 3 (I): 3.019 0.065 ----- -0.023 0.138 0.095 RESID 4 (S): 0.908 0.056 ----- -0.257 -0.327 0.193 RESID 5 (D): -0.079 0.085 ----- ----- 0.016 -0.673 RESID 6 (I): 3.927 0.126 ----- -0.888 0.216 -0.366 RESID 7 (R): -0.642 -0.393 ----- 0.614 0.641 0.264 RESID 8 (A): -3.162 -0.019 ----- 0.301 0.573 0.489 RESID 9 (G): 0.429 ----- ----- 0.589 ----- 0.639 RESID 10 (L): -1.696 0.278 ----- 0.362 1.036 0.727 RESID 11 (R): 0.087 -0.122 ----- 0.557 1.260 0.418 RESID 12 (T): -3.310 -0.060 ----- 0.073 0.999 0.665 RESID 13 (L): -0.897 0.007 ----- -0.043 1.846 -0.529 RESID 14 (V): 3.165 -0.056 ----- 0.122 0.501 -0.157 RESID 15 (E): 1.406 -0.053 ----- -1.428 -0.086 0.188 RESID 16 (N): -0.053 -0.061 ----- ----- -0.694 0.203 RESID 17 (E): -1.605 0.105 ----- -0.440 1.967 0.099 RESID 18 (E): 1.589 0.197 ----- -0.122 0.273 0.383 RESID 19 (T): -0.071 0.012 ----- ----- -1.521 0.118 RESID 20 (T): -5.634 -0.155 ----- ----- ----- -0.034 RESID 21 (F): -4.999 0.255 ----- -2.809 -0.818 -0.368 RESID 22 (K): -0.728 -0.016 ----- -0.045 0.980 -0.415 RESID 23 (Q): 1.132 -0.217 ----- 0.409 -0.330 0.123 RESID 24 (I): -2.212 -0.383 ----- -0.155 0.705 -0.330 RESID 25 (A): 1.746 -0.193 ----- 1.032 0.754 0.207 RESID 26 (L): 0.273 0.029 ----- 0.024 0.579 -0.404 RESID 27 (E): -1.707 -0.105 ----- -0.251 0.665 -0.589 RESID 28 (S): 1.104 0.240 ----- ----- 1.120 0.236 RESID 29 (G): 0.921 ----- ----- 0.803 ----- -0.065 RESID 30 (L): 1.342 -0.037 ----- ----- 0.241 0.174 RESID 31 (S): -0.651 -0.095 ----- ----- -0.234 -0.242 RESID 32 (T): ----- -0.555 ----- 1.296 -0.722 ----- RESID 33 (G): ----- ----- ----- -0.039 ----- -0.571 RESID 34 (T): 2.334 -0.349 ----- -0.407 -0.699 0.260 RESID 35 (I): -0.748 -0.456 ----- -0.267 0.283 0.078 RESID 36 (S): -2.430 -0.599 ----- -0.352 -0.564 0.487 RESID 37 (S): -0.578 -0.054 ----- -0.164 0.634 -0.118 RESID 38 (F): 0.439 0.101 ----- 0.407 0.204 0.378 RESID 39 (I): 2.198 -0.180 ----- 1.199 0.189 0.136 RESID 40 (N): -0.094 -0.040 ----- ----- 0.725 -0.651 RESID 41 (D): 3.196 0.144 ----- -1.182 -0.237 0.146 RESID 42 (K): 0.504 0.220 ----- ----- 0.571 0.405 RESID 43 (Y): 0.715 0.376 ----- ----- -0.965 0.633 RESID 44 (N): ----- ----- ----- ----- -1.020 ----- RESID 45 (G): ----- ----- ----- -0.431 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.354 ----- RESID 47 (N): ----- 0.106 ----- -1.976 1.828 -0.724 RESID 48 (E): 0.943 0.066 ----- 0.152 -0.407 -0.119 RESID 49 (R): 0.651 0.131 ----- -0.318 0.147 0.476 RESID 50 (V): 0.607 -0.027 ----- 0.282 0.413 -0.235 RESID 51 (S): -0.391 0.188 ----- 0.494 0.476 0.229 RESID 52 (Q): 0.287 0.076 ----- 0.942 0.436 -0.520 RESID 53 (T): 0.061 -0.091 ----- 0.305 0.188 0.669 RESID 54 (L): 0.374 0.371 ----- -0.566 -0.151 0.277 RESID 55 (Q): 3.484 0.088 ----- -0.227 -0.740 0.557 RESID 56 (R): -1.716 0.179 ----- -1.937 0.179 0.077 RESID 57 (W): -1.095 -0.260 ----- -2.815 -0.646 -0.041 RESID 58 (L): 1.747 0.074 ----- 0.066 0.806 -0.042 RESID 59 (E): -2.026 0.036 ----- -1.024 0.345 -0.323 RESID 60 (K): 0.393 -0.312 ----- -0.647 0.540 -0.358 RESID 61 (Y): -1.330 -0.197 ----- -1.667 0.444 0.246 RESID 62 (H): 4.134 -0.214 ----- -0.547 -0.712 -0.179 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 56 Average Difference: -0.030 +/- 2.003 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 65 Average Difference: 0.010 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 49 Average Difference: 0.221 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 58 Average Difference: -0.252 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 58 Average Difference: -0.055 +/- 0.389 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.591 -0.035 RESID 0 (P): CA 63.199 63.199 63.034 0.165 RESID 0 (P): CB 32.310 32.310 32.377 -0.067 RESID 1 (M): N 122.140 122.140 117.616 4.524 RESID 1 (M): HA 4.507 4.507 4.694 -0.187 RESID 1 (M): CB 34.854 34.854 34.556 0.298 RESID 1 (M): H 8.665 8.665 7.842 0.823 RESID 2 (N): N 121.514 121.514 116.615 4.899 RESID 2 (N): HA 4.807 4.807 5.119 -0.312 RESID 2 (N): CB 39.205 39.205 41.697 -2.492 RESID 2 (N): H 8.927 8.927 8.178 0.749 RESID 3 (I): N 123.748 123.748 122.328 1.420 RESID 3 (I): HA 3.959 3.959 3.859 0.100 RESID 3 (I): CA 65.293 65.293 65.462 -0.169 RESID 3 (I): CB 38.104 38.104 38.258 -0.154 RESID 3 (I): H 8.721 8.721 8.738 -0.017 RESID 4 (S): N 115.783 115.783 113.911 1.872 RESID 4 (S): HA 4.147 4.147 4.020 0.127 RESID 4 (S): CA 61.528 61.528 61.441 0.087 RESID 4 (S): CB 62.284 62.284 62.764 -0.480 RESID 4 (S): H 8.386 8.386 8.418 -0.032 RESID 5 (D): N 122.493 122.493 122.506 -0.013 RESID 5 (D): HA 4.623 4.623 4.451 0.172 RESID 5 (D): CB 40.842 40.842 41.098 -0.256 RESID 5 (D): H 7.855 7.855 7.826 0.029 RESID 6 (I): N 123.982 123.982 120.174 3.808 RESID 6 (I): HA 3.797 3.797 3.616 0.181 RESID 6 (I): CA 64.772 64.772 65.372 -0.600 RESID 6 (I): CB 38.324 38.324 37.957 0.367 RESID 6 (I): H 8.048 8.048 7.694 0.354 RESID 7 (R): N 118.105 118.105 119.183 -1.078 RESID 7 (R): HA 3.817 3.817 4.161 -0.344 RESID 7 (R): CA 59.732 59.732 59.359 0.373 RESID 7 (R): CB 30.047 30.047 29.624 0.423 RESID 7 (R): H 8.285 8.285 8.191 0.094 RESID 8 (A): N 118.807 118.807 120.713 -1.906 RESID 8 (A): HA 4.123 4.123 4.272 -0.149 RESID 8 (A): CA 55.093 55.093 54.113 0.980 RESID 8 (A): CB 18.553 18.553 18.141 0.412 RESID 8 (A): H 8.093 8.093 7.489 0.604 RESID 9 (G): N 107.079 107.079 107.369 -0.290 RESID 9 (G): CA 47.084 47.084 46.097 0.987 RESID 9 (G): H 8.358 8.358 7.576 0.782 RESID 10 (L): N 121.077 121.077 122.549 -1.472 RESID 10 (L): HA 4.130 4.130 3.969 0.161 RESID 10 (L): CA 57.979 57.979 57.629 0.350 RESID 10 (L): CB 42.652 42.652 41.423 1.229 RESID 10 (L): H 8.116 8.116 7.813 0.303 RESID 11 (R): N 118.227 118.227 118.294 -0.067 RESID 11 (R): HA 3.803 3.803 4.013 -0.210 RESID 11 (R): CA 60.425 60.425 59.448 0.977 RESID 11 (R): CB 30.321 30.321 29.181 1.140 RESID 11 (R): H 8.472 8.472 7.848 0.624 RESID 12 (T): N 114.121 114.121 117.718 -3.597 RESID 12 (T): HA 3.965 3.965 4.100 -0.135 RESID 12 (T): CA 66.730 66.730 66.406 0.324 RESID 12 (T): CB 69.178 69.178 68.360 0.818 RESID 12 (T): H 8.180 8.180 7.653 0.527 RESID 13 (L): N 119.606 119.606 121.499 -1.893 RESID 13 (L): HA 4.100 4.100 4.088 0.012 RESID 13 (L): CA 58.068 58.068 58.196 -0.128 RESID 13 (L): CB 43.019 43.019 41.124 1.895 RESID 13 (L): H 7.156 7.156 7.966 -0.810 RESID 14 (V): N 117.777 117.777 114.812 2.965 RESID 14 (V): HA 3.808 3.808 3.783 0.025 RESID 14 (V): CA 65.464 65.464 65.368 0.096 RESID 14 (V): CB 31.895 31.895 31.345 0.550 RESID 14 (V): H 7.785 7.785 7.872 -0.087 RESID 15 (E): N 123.041 123.041 121.370 1.671 RESID 15 (E): HA 4.069 4.069 4.123 -0.054 RESID 15 (E): CA 57.624 57.624 59.034 -1.410 RESID 15 (E): CB 29.196 29.196 29.282 -0.086 RESID 15 (E): H 8.961 8.961 8.140 0.821 RESID 16 (N): N 114.935 114.935 115.005 -0.070 RESID 16 (N): HA 4.827 4.827 4.830 -0.003 RESID 16 (N): CB 38.526 38.526 39.192 -0.666 RESID 16 (N): H 7.863 7.863 7.936 -0.073 RESID 17 (E): N 113.841 113.841 116.356 -2.515 RESID 17 (E): HA 4.070 4.070 3.939 0.131 RESID 17 (E): CA 57.624 57.624 57.762 -0.138 RESID 17 (E): CB 29.144 29.144 27.548 1.596 RESID 17 (E): H 8.008 8.008 7.992 0.016 RESID 18 (E): N 117.787 117.787 116.323 1.464 RESID 18 (E): HA 4.310 4.310 4.211 0.099 RESID 18 (E): CA 58.253 58.253 58.445 -0.192 RESID 18 (E): CB 30.377 30.377 30.320 0.057 RESID 18 (E): H 8.517 8.517 8.422 0.095 RESID 19 (T): N 110.292 110.292 110.643 -0.351 RESID 19 (T): HA 4.562 4.562 4.555 0.007 RESID 19 (T): CB 68.196 68.196 69.298 -1.102 RESID 19 (T): H 7.457 7.457 7.543 -0.086 RESID 20 (T): N 109.626 109.626 112.306 -2.680 RESID 20 (T): HA 4.633 4.633 4.731 -0.098 RESID 20 (T): H 8.188 8.188 7.855 0.333 RESID 21 (F): N 118.935 118.935 121.473 -2.538 RESID 21 (F): HA 4.238 4.238 4.017 0.221 RESID 21 (F): CA 60.267 60.267 62.883 -2.616 RESID 21 (F): CB 37.796 37.796 38.633 -0.837 RESID 21 (F): H 8.714 8.714 8.810 -0.096 RESID 22 (K): N 116.962 116.962 118.955 -1.993 RESID 22 (K): HA 3.881 3.881 3.988 -0.107 RESID 22 (K): CA 59.589 59.589 59.802 -0.213 RESID 22 (K): CB 32.513 32.513 31.958 0.555 RESID 22 (K): H 8.234 8.234 8.280 -0.046 RESID 23 (Q): N 121.042 121.042 119.304 1.738 RESID 23 (Q): HA 3.975 3.975 4.104 -0.129 RESID 23 (Q): CA 58.974 58.974 58.482 0.492 RESID 23 (Q): CB 27.940 27.940 28.241 -0.301 RESID 23 (Q): H 7.859 7.859 7.564 0.295 RESID 24 (I): N 118.125 118.125 120.047 -1.922 RESID 24 (I): HA 2.842 2.842 3.273 -0.431 RESID 24 (I): CA 65.094 65.094 65.175 -0.081 RESID 24 (I): CB 37.778 37.778 37.271 0.507 RESID 24 (I): H 7.871 7.871 8.285 -0.414 RESID 25 (A): N 125.380 125.380 123.278 2.102 RESID 25 (A): HA 3.855 3.855 4.001 -0.146 RESID 25 (A): CA 55.982 55.982 54.793 1.189 RESID 25 (A): CB 19.314 19.314 18.502 0.812 RESID 25 (A): H 8.452 8.452 7.854 0.598 RESID 26 (L): N 119.285 119.285 119.240 0.045 RESID 26 (L): HA 4.041 4.041 3.889 0.152 RESID 26 (L): CA 57.976 57.976 57.791 0.185 RESID 26 (L): CB 42.337 42.337 42.088 0.249 RESID 26 (L): H 7.936 7.936 8.052 -0.116 RESID 27 (E): N 115.748 115.748 117.289 -1.541 RESID 27 (E): HA 4.209 4.209 4.215 -0.006 RESID 27 (E): CA 58.243 58.243 58.784 -0.541 RESID 27 (E): CB 30.836 30.836 30.062 0.774 RESID 27 (E): H 8.050 8.050 8.251 -0.201 RESID 28 (S): N 113.421 113.421 112.010 1.411 RESID 28 (S): HA 4.597 4.597 4.326 0.271 RESID 28 (S): CB 65.743 65.743 64.457 1.286 RESID 28 (S): H 8.476 8.476 8.326 0.150 RESID 29 (G): N 112.001 112.001 110.550 1.451 RESID 29 (G): CA 45.893 45.893 45.324 0.569 RESID 29 (G): H 8.074 8.074 7.816 0.258 RESID 30 (L): N 120.750 120.750 120.030 0.720 RESID 30 (L): HA 4.609 4.609 4.489 0.120 RESID 30 (L): CB 44.177 44.177 43.030 1.147 RESID 30 (L): H 7.545 7.545 7.499 0.046 RESID 31 (S): N 113.993 113.993 114.637 -0.644 RESID 31 (S): HA 4.568 4.568 4.669 -0.101 RESID 31 (S): CB 64.928 64.928 64.054 0.874 RESID 31 (S): H 8.326 8.326 8.243 0.083 RESID 32 (T): HA 3.606 3.606 4.158 -0.552 RESID 32 (T): CA 66.547 66.547 65.216 1.331 RESID 32 (T): CB 67.740 67.740 68.500 -0.760 RESID 33 (G): CA 46.761 46.761 47.248 -0.487 RESID 33 (G): H 7.877 7.877 7.951 -0.074 RESID 34 (T): N 121.948 121.948 119.687 2.261 RESID 34 (T): HA 3.737 3.737 4.053 -0.316 RESID 34 (T): CA 66.578 66.578 66.811 -0.233 RESID 34 (T): CB 67.956 67.956 68.638 -0.682 RESID 34 (T): H 7.877 7.877 7.889 -0.012 RESID 35 (I): N 120.301 120.301 121.237 -0.936 RESID 35 (I): HA 3.199 3.199 3.544 -0.345 RESID 35 (I): CA 65.514 65.514 65.690 -0.176 RESID 35 (I): CB 37.869 37.869 37.836 0.033 RESID 35 (I): H 7.750 7.750 7.681 0.069 RESID 36 (S): N 113.120 113.120 114.664 -1.544 RESID 36 (S): HA 3.535 3.535 4.189 -0.654 RESID 36 (S): CA 61.365 61.365 62.110 -0.745 RESID 36 (S): CB 62.114 62.114 62.289 -0.175 RESID 36 (S): H 8.322 8.322 7.782 0.540 RESID 37 (S): N 116.941 116.941 118.966 -2.025 RESID 37 (S): HA 4.196 4.196 4.205 -0.009 RESID 37 (S): CA 61.201 61.201 61.530 -0.329 RESID 37 (S): CB 63.821 63.821 63.138 0.683 RESID 37 (S): H 8.096 8.096 8.192 -0.096 RESID 38 (F): N 123.225 123.225 122.952 0.273 RESID 38 (F): HA 4.354 4.354 4.279 0.075 RESID 38 (F): CA 61.899 61.899 61.747 0.152 RESID 38 (F): CB 39.310 39.310 39.111 0.199 RESID 38 (F): H 8.541 8.541 8.585 -0.044 RESID 39 (I): N 121.189 121.189 118.274 2.915 RESID 39 (I): HA 3.430 3.430 3.577 -0.147 RESID 39 (I): CA 65.804 65.804 64.847 0.958 RESID 39 (I): CB 37.858 37.858 37.692 0.166 RESID 39 (I): H 8.619 8.619 8.127 0.492 RESID 40 (N): N 115.447 115.447 117.081 -1.634 RESID 40 (N): HA 4.648 4.648 4.573 0.075 RESID 40 (N): CB 39.243 39.243 39.576 -0.333 RESID 40 (N): H 7.547 7.547 8.155 -0.608 RESID 41 (D): N 119.335 119.335 117.544 1.791 RESID 41 (D): HA 4.393 4.393 4.289 0.104 RESID 41 (D): CA 54.531 54.531 55.633 -1.101 RESID 41 (D): CB 39.581 39.581 39.462 0.119 RESID 41 (D): H 7.933 7.933 7.792 0.141 RESID 42 (K): N 117.025 117.025 116.245 0.780 RESID 42 (K): HA 4.520 4.520 4.501 0.019 RESID 42 (K): CB 33.693 33.693 34.083 -0.390 RESID 42 (K): H 8.418 8.418 8.611 -0.193 RESID 43 (Y): N 122.804 122.804 122.386 0.418 RESID 43 (Y): HA 4.663 4.663 4.329 0.334 RESID 43 (Y): CB 38.132 38.132 39.056 -0.924 RESID 43 (Y): H 8.437 8.437 7.589 0.848 RESID 44 (N): CB 38.647 38.647 38.883 -0.236 RESID 45 (G): CA 45.034 45.034 45.576 -0.542 RESID 46 (D): CB 40.065 40.065 39.599 0.466 RESID 47 (N): HA 4.520 4.520 4.590 -0.070 RESID 47 (N): CA 54.705 54.705 56.888 -2.183 RESID 47 (N): CB 40.262 40.262 38.415 1.847 RESID 47 (N): H 8.291 8.291 8.349 -0.058 RESID 48 (E): N 121.849 121.849 119.237 2.612 RESID 48 (E): HA 4.127 4.127 4.002 0.125 RESID 48 (E): CA 60.052 60.052 59.117 0.935 RESID 48 (E): CB 29.155 29.155 28.958 0.197 RESID 48 (E): H 8.695 8.695 8.713 -0.018 RESID 49 (R): N 120.467 120.467 121.153 -0.686 RESID 49 (R): HA 4.105 4.105 4.017 0.088 RESID 49 (R): CA 59.130 59.130 58.860 0.270 RESID 49 (R): CB 30.078 30.078 29.650 0.428 RESID 49 (R): H 7.958 7.958 7.579 0.379 RESID 50 (V): N 119.496 119.496 118.727 0.769 RESID 50 (V): HA 3.362 3.362 3.288 0.074 RESID 50 (V): CA 67.008 67.008 66.426 0.582 RESID 50 (V): CB 31.759 31.759 31.038 0.721 RESID 50 (V): H 7.767 7.767 7.599 0.168 RESID 51 (S): N 114.856 114.856 114.699 0.157 RESID 51 (S): HA 3.665 3.665 3.459 0.206 RESID 51 (S): CA 62.288 62.288 61.621 0.667 RESID 51 (S): CB 62.823 62.823 63.026 -0.203 RESID 51 (S): H 8.296 8.296 8.076 0.220 RESID 52 (Q): N 120.482 120.482 119.598 0.884 RESID 52 (Q): HA 4.167 4.167 4.070 0.097 RESID 52 (Q): CA 59.179 59.179 58.114 1.065 RESID 52 (Q): CB 28.441 28.441 27.979 0.462 RESID 52 (Q): H 8.012 8.012 8.532 -0.520 RESID 53 (T): N 117.745 117.745 117.347 0.398 RESID 53 (T): HA 3.981 3.981 4.036 -0.055 RESID 53 (T): CA 67.070 67.070 66.455 0.615 RESID 53 (T): CB 68.860 68.860 68.598 0.262 RESID 53 (T): H 7.960 7.960 7.785 0.175 RESID 54 (L): N 122.166 122.166 121.836 0.330 RESID 54 (L): HA 4.334 4.334 3.906 0.428 RESID 54 (L): CA 57.483 57.483 57.966 -0.483 RESID 54 (L): CB 41.080 41.080 41.249 -0.169 RESID 54 (L): H 8.376 8.376 7.867 0.509 RESID 55 (Q): N 122.381 122.381 119.324 3.057 RESID 55 (Q): HA 4.060 4.060 3.950 0.110 RESID 55 (Q): CA 59.427 59.427 59.402 0.025 RESID 55 (Q): CB 27.548 27.548 28.400 -0.852 RESID 55 (Q): H 9.086 9.086 8.471 0.615 RESID 56 (R): N 117.595 117.595 118.238 -0.643 RESID 56 (R): HA 4.179 4.179 4.150 0.029 RESID 56 (R): CA 57.448 57.448 58.283 -0.835 RESID 56 (R): CB 30.192 30.192 29.504 0.688 RESID 56 (R): H 7.690 7.690 7.610 0.080 RESID 57 (W): N 120.743 120.743 121.886 -1.143 RESID 57 (W): HA 4.096 4.096 4.422 -0.326 RESID 57 (W): CA 58.856 58.856 61.013 -2.157 RESID 57 (W): CB 28.557 28.557 29.374 -0.817 RESID 57 (W): H 7.754 7.754 7.549 0.205 RESID 58 (L): N 121.472 121.472 119.773 1.699 RESID 58 (L): HA 3.680 3.680 3.866 -0.186 RESID 58 (L): CA 58.178 58.178 58.435 -0.258 RESID 58 (L): CB 42.947 42.947 41.821 1.126 RESID 58 (L): H 8.699 8.699 9.108 -0.409 RESID 59 (E): N 117.216 117.216 119.693 -2.477 RESID 59 (E): HA 3.957 3.957 3.942 0.015 RESID 59 (E): CA 58.835 58.835 60.095 -1.260 RESID 59 (E): CB 29.824 29.824 29.483 0.341 RESID 59 (E): H 8.301 8.301 8.361 -0.060 RESID 60 (K): N 118.414 118.414 118.537 -0.123 RESID 60 (K): HA 4.023 4.023 4.024 -0.001 RESID 60 (K): CA 57.884 57.884 58.417 -0.533 RESID 60 (K): CB 32.425 32.425 31.765 0.660 RESID 60 (K): H 7.499 7.499 7.619 -0.120 RESID 61 (Y): N 120.082 120.082 119.111 0.971 RESID 61 (Y): HA 3.749 3.749 3.968 -0.219 RESID 61 (Y): CA 59.050 59.050 60.504 -1.454 RESID 61 (Y): CB 38.630 38.630 38.602 0.028 RESID 61 (Y): H 7.852 7.852 7.660 0.192 RESID 62 (H): N 117.180 117.180 114.306 2.874 RESID 62 (H): HA 4.502 4.502 4.429 0.073 RESID 62 (H): CA 55.698 55.698 57.699 -2.001 RESID 62 (H): CB 30.235 30.235 30.788 -0.553 RESID 62 (H): H 7.600 7.600 8.653 -1.053 N HA C CA CB H RESID 1 (M): 4.524 -0.187 ----- ----- 0.298 0.823 RESID 2 (N): 4.899 -0.312 ----- ----- -2.492 0.749 RESID 3 (I): 1.420 0.100 ----- -0.169 -0.154 -0.017 RESID 4 (S): 1.872 0.127 ----- 0.087 -0.480 -0.032 RESID 5 (D): -0.013 0.172 ----- ----- -0.256 0.029 RESID 6 (I): 3.808 0.181 ----- -0.600 0.367 0.354 RESID 7 (R): -1.078 -0.344 ----- 0.373 0.423 0.094 RESID 8 (A): -1.906 -0.149 ----- 0.980 0.412 0.604 RESID 9 (G): -0.290 ----- ----- 0.987 ----- 0.782 RESID 10 (L): -1.472 0.161 ----- 0.350 1.229 0.303 RESID 11 (R): -0.067 -0.210 ----- 0.977 1.140 0.624 RESID 12 (T): -3.597 -0.135 ----- 0.324 0.818 0.527 RESID 13 (L): -1.893 0.012 ----- -0.128 1.895 -0.810 RESID 14 (V): 2.965 0.025 ----- 0.096 0.550 -0.087 RESID 15 (E): 1.671 -0.054 ----- -1.410 -0.086 0.821 RESID 16 (N): -0.070 -0.003 ----- ----- -0.666 -0.073 RESID 17 (E): -2.515 0.131 ----- -0.138 1.596 0.016 RESID 18 (E): 1.464 0.099 ----- -0.192 0.057 0.095 RESID 19 (T): -0.351 0.007 ----- ----- -1.102 -0.086 RESID 20 (T): -2.680 -0.098 ----- ----- ----- 0.333 RESID 21 (F): -2.538 0.221 ----- -2.616 -0.837 -0.096 RESID 22 (K): -1.993 -0.107 ----- -0.213 0.555 -0.046 RESID 23 (Q): 1.738 -0.129 ----- 0.492 -0.301 0.295 RESID 24 (I): -1.922 -0.431 ----- -0.081 0.507 -0.414 RESID 25 (A): 2.102 -0.146 ----- 1.189 0.812 0.598 RESID 26 (L): 0.045 0.152 ----- 0.185 0.249 -0.116 RESID 27 (E): -1.541 -0.006 ----- -0.541 0.774 -0.201 RESID 28 (S): 1.411 0.271 ----- ----- 1.286 0.150 RESID 29 (G): 1.451 ----- ----- 0.569 ----- 0.258 RESID 30 (L): 0.720 0.120 ----- ----- 1.147 0.046 RESID 31 (S): -0.644 -0.101 ----- ----- 0.874 0.083 RESID 32 (T): ----- -0.552 ----- 1.331 -0.760 ----- RESID 33 (G): ----- ----- ----- -0.487 ----- -0.074 RESID 34 (T): 2.261 -0.316 ----- -0.233 -0.682 -0.012 RESID 35 (I): -0.936 -0.345 ----- -0.176 0.033 0.069 RESID 36 (S): -1.544 -0.654 ----- -0.745 -0.175 0.540 RESID 37 (S): -2.025 -0.009 ----- -0.329 0.683 -0.096 RESID 38 (F): 0.273 0.075 ----- 0.152 0.199 -0.044 RESID 39 (I): 2.915 -0.147 ----- 0.958 0.166 0.492 RESID 40 (N): -1.634 0.075 ----- ----- -0.333 -0.608 RESID 41 (D): 1.791 0.104 ----- -1.101 0.119 0.141 RESID 42 (K): 0.780 0.019 ----- ----- -0.390 -0.193 RESID 43 (Y): 0.418 0.334 ----- ----- -0.924 0.848 RESID 44 (N): ----- ----- ----- ----- -0.236 ----- RESID 45 (G): ----- ----- ----- -0.542 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.466 ----- RESID 47 (N): ----- -0.070 ----- -2.183 1.847 -0.058 RESID 48 (E): 2.612 0.125 ----- 0.935 0.197 -0.018 RESID 49 (R): -0.686 0.088 ----- 0.270 0.428 0.379 RESID 50 (V): 0.769 0.074 ----- 0.582 0.721 0.168 RESID 51 (S): 0.157 0.206 ----- 0.667 -0.203 0.220 RESID 52 (Q): 0.884 0.097 ----- 1.065 0.462 -0.520 RESID 53 (T): 0.398 -0.055 ----- 0.615 0.262 0.175 RESID 54 (L): 0.330 0.428 ----- -0.483 -0.169 0.509 RESID 55 (Q): 3.057 0.110 ----- 0.025 -0.852 0.615 RESID 56 (R): -0.643 0.029 ----- -0.835 0.688 0.080 RESID 57 (W): -1.143 -0.326 ----- -2.157 -0.817 0.205 RESID 58 (L): 1.699 -0.186 ----- -0.258 1.126 -0.409 RESID 59 (E): -2.477 0.015 ----- -1.260 0.341 -0.060 RESID 60 (K): -0.123 -0.001 ----- -0.533 0.660 -0.120 RESID 61 (Y): 0.971 -0.219 ----- -1.454 0.028 0.192 RESID 62 (H): 2.874 0.073 ----- -2.001 -0.553 -1.053 DATA CS_STAT_INFO N RMS: 1.938 ppm Count: 56 Average Difference: -0.295 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 65 Average Difference: 0.015 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 49 Average Difference: 0.153 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 58 Average Difference: -0.188 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 58 Average Difference: -0.120 +/- 0.392 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.660 -0.104 RESID 0 (P): CA 63.199 63.199 62.760 0.439 RESID 0 (P): CB 32.310 32.310 33.135 -0.825 RESID 1 (M): N 122.140 122.140 116.927 5.213 RESID 1 (M): HA 4.507 4.507 4.707 -0.200 RESID 1 (M): CB 34.854 34.854 34.800 0.054 RESID 1 (M): H 8.665 8.665 8.086 0.579 RESID 2 (N): N 121.514 121.514 116.555 4.959 RESID 2 (N): HA 4.807 4.807 5.011 -0.204 RESID 2 (N): CB 39.205 39.205 40.376 -1.171 RESID 2 (N): H 8.927 8.927 8.227 0.700 RESID 3 (I): N 123.748 123.748 119.256 4.492 RESID 3 (I): HA 3.959 3.959 3.867 0.092 RESID 3 (I): CA 65.293 65.293 65.252 0.041 RESID 3 (I): CB 38.104 38.104 37.974 0.130 RESID 3 (I): H 8.721 8.721 8.863 -0.142 RESID 4 (S): N 115.783 115.783 114.791 0.992 RESID 4 (S): HA 4.147 4.147 4.041 0.106 RESID 4 (S): CA 61.528 61.528 62.214 -0.686 RESID 4 (S): CB 62.284 62.284 62.678 -0.394 RESID 4 (S): H 8.386 8.386 8.618 -0.232 RESID 5 (D): N 122.493 122.493 122.651 -0.158 RESID 5 (D): HA 4.623 4.623 4.482 0.141 RESID 5 (D): CB 40.842 40.842 40.572 0.270 RESID 5 (D): H 7.855 7.855 7.893 -0.038 RESID 6 (I): N 123.982 123.982 120.578 3.404 RESID 6 (I): HA 3.797 3.797 3.768 0.029 RESID 6 (I): CA 64.772 64.772 65.666 -0.894 RESID 6 (I): CB 38.324 38.324 38.134 0.190 RESID 6 (I): H 8.048 8.048 8.253 -0.205 RESID 7 (R): N 118.105 118.105 119.678 -1.573 RESID 7 (R): HA 3.817 3.817 4.158 -0.341 RESID 7 (R): CA 59.732 59.732 59.424 0.308 RESID 7 (R): CB 30.047 30.047 29.398 0.648 RESID 7 (R): H 8.285 8.285 8.468 -0.183 RESID 8 (A): N 118.807 118.807 121.425 -2.618 RESID 8 (A): HA 4.123 4.123 4.125 -0.002 RESID 8 (A): CA 55.093 55.093 54.839 0.254 RESID 8 (A): CB 18.553 18.553 18.025 0.528 RESID 8 (A): H 8.093 8.093 7.927 0.166 RESID 9 (G): N 107.079 107.079 106.870 0.209 RESID 9 (G): CA 47.084 47.084 46.758 0.327 RESID 9 (G): H 8.358 8.358 7.769 0.589 RESID 10 (L): N 121.077 121.077 122.018 -0.941 RESID 10 (L): HA 4.130 4.130 4.024 0.106 RESID 10 (L): CA 57.979 57.979 57.544 0.436 RESID 10 (L): CB 42.652 42.652 41.496 1.156 RESID 10 (L): H 8.116 8.116 7.660 0.456 RESID 11 (R): N 118.227 118.227 118.266 -0.039 RESID 11 (R): HA 3.803 3.803 4.041 -0.238 RESID 11 (R): CA 60.425 60.425 59.383 1.042 RESID 11 (R): CB 30.321 30.321 29.306 1.015 RESID 11 (R): H 8.472 8.472 7.994 0.478 RESID 12 (T): N 114.121 114.121 116.810 -2.689 RESID 12 (T): HA 3.965 3.965 4.060 -0.095 RESID 12 (T): CA 66.730 66.730 65.984 0.746 RESID 12 (T): CB 69.178 69.178 68.536 0.642 RESID 12 (T): H 8.180 8.180 7.675 0.505 RESID 13 (L): N 119.606 119.606 121.237 -1.631 RESID 13 (L): HA 4.100 4.100 4.127 -0.027 RESID 13 (L): CA 58.068 58.068 58.119 -0.051 RESID 13 (L): CB 43.019 43.019 41.212 1.807 RESID 13 (L): H 7.156 7.156 7.625 -0.469 RESID 14 (V): N 117.777 117.777 113.236 4.541 RESID 14 (V): HA 3.808 3.808 4.160 -0.352 RESID 14 (V): CA 65.464 65.464 64.583 0.881 RESID 14 (V): CB 31.895 31.895 31.771 0.124 RESID 14 (V): H 7.785 7.785 7.874 -0.089 RESID 15 (E): N 123.041 123.041 121.113 1.928 RESID 15 (E): HA 4.069 4.069 4.149 -0.080 RESID 15 (E): CA 57.624 57.624 58.934 -1.310 RESID 15 (E): CB 29.196 29.196 29.559 -0.363 RESID 15 (E): H 8.961 8.961 8.118 0.843 RESID 16 (N): N 114.935 114.935 115.351 -0.416 RESID 16 (N): HA 4.827 4.827 4.811 0.016 RESID 16 (N): CB 38.526 38.526 38.958 -0.431 RESID 16 (N): H 7.863 7.863 8.012 -0.149 RESID 17 (E): N 113.841 113.841 115.572 -1.731 RESID 17 (E): HA 4.070 4.070 3.999 0.071 RESID 17 (E): CA 57.624 57.624 57.671 -0.047 RESID 17 (E): CB 29.144 29.144 27.478 1.666 RESID 17 (E): H 8.008 8.008 7.615 0.393 RESID 18 (E): N 117.787 117.787 115.945 1.842 RESID 18 (E): HA 4.310 4.310 4.087 0.223 RESID 18 (E): CA 58.253 58.253 58.471 -0.219 RESID 18 (E): CB 30.377 30.377 30.355 0.022 RESID 18 (E): H 8.517 8.517 8.114 0.403 RESID 19 (T): N 110.292 110.292 110.790 -0.498 RESID 19 (T): HA 4.562 4.562 4.556 0.006 RESID 19 (T): CB 68.196 68.196 70.397 -2.201 RESID 19 (T): H 7.457 7.457 7.408 0.049 RESID 20 (T): N 109.626 109.626 116.905 -7.279 RESID 20 (T): HA 4.633 4.633 4.398 0.235 RESID 20 (T): H 8.188 8.188 8.247 -0.059 RESID 21 (F): N 118.935 118.935 123.486 -4.551 RESID 21 (F): HA 4.238 4.238 4.051 0.187 RESID 21 (F): CA 60.267 60.267 61.936 -1.669 RESID 21 (F): CB 37.796 37.796 37.994 -0.198 RESID 21 (F): H 8.714 8.714 7.924 0.790 RESID 22 (K): N 116.962 116.962 118.167 -1.205 RESID 22 (K): HA 3.881 3.881 3.884 -0.003 RESID 22 (K): CA 59.589 59.589 60.271 -0.682 RESID 22 (K): CB 32.513 32.513 31.777 0.736 RESID 22 (K): H 8.234 8.234 8.452 -0.218 RESID 23 (Q): N 121.042 121.042 119.117 1.925 RESID 23 (Q): HA 3.975 3.975 4.150 -0.175 RESID 23 (Q): CA 58.974 58.974 58.327 0.647 RESID 23 (Q): CB 27.940 27.940 28.110 -0.170 RESID 23 (Q): H 7.859 7.859 7.683 0.176 RESID 24 (I): N 118.125 118.125 120.126 -2.001 RESID 24 (I): HA 2.842 2.842 3.068 -0.226 RESID 24 (I): CA 65.094 65.094 64.991 0.103 RESID 24 (I): CB 37.778 37.778 37.116 0.662 RESID 24 (I): H 7.871 7.871 8.135 -0.264 RESID 25 (A): N 125.380 125.380 123.631 1.749 RESID 25 (A): HA 3.855 3.855 3.968 -0.113 RESID 25 (A): CA 55.982 55.982 55.073 0.909 RESID 25 (A): CB 19.314 19.314 18.260 1.054 RESID 25 (A): H 8.452 8.452 8.181 0.271 RESID 26 (L): N 119.285 119.285 118.459 0.826 RESID 26 (L): HA 4.041 4.041 4.014 0.027 RESID 26 (L): CA 57.976 57.976 57.874 0.102 RESID 26 (L): CB 42.337 42.337 41.943 0.394 RESID 26 (L): H 7.936 7.936 7.932 0.004 RESID 27 (E): N 115.748 115.748 116.903 -1.155 RESID 27 (E): HA 4.209 4.209 4.366 -0.157 RESID 27 (E): CA 58.243 58.243 58.433 -0.190 RESID 27 (E): CB 30.836 30.836 30.278 0.558 RESID 27 (E): H 8.050 8.050 7.942 0.108 RESID 28 (S): N 113.421 113.421 112.438 0.983 RESID 28 (S): HA 4.597 4.597 4.310 0.287 RESID 28 (S): CB 65.743 65.743 64.432 1.311 RESID 28 (S): H 8.476 8.476 8.294 0.182 RESID 29 (G): N 112.001 112.001 110.805 1.196 RESID 29 (G): CA 45.893 45.893 44.943 0.950 RESID 29 (G): H 8.074 8.074 8.090 -0.016 RESID 30 (L): N 120.750 120.750 120.500 0.250 RESID 30 (L): HA 4.609 4.609 4.542 0.067 RESID 30 (L): CB 44.177 44.177 43.131 1.046 RESID 30 (L): H 7.545 7.545 7.527 0.018 RESID 31 (S): N 113.993 113.993 114.173 -0.180 RESID 31 (S): HA 4.568 4.568 4.547 0.021 RESID 31 (S): CB 64.928 64.928 64.230 0.698 RESID 31 (S): H 8.326 8.326 8.324 0.002 RESID 32 (T): HA 3.606 3.606 4.061 -0.455 RESID 32 (T): CA 66.547 66.547 64.827 1.720 RESID 32 (T): CB 67.740 67.740 68.617 -0.877 RESID 33 (G): CA 46.761 46.761 46.965 -0.204 RESID 33 (G): H 7.877 7.877 8.061 -0.184 RESID 34 (T): N 121.948 121.948 119.568 2.380 RESID 34 (T): HA 3.737 3.737 4.000 -0.263 RESID 34 (T): CA 66.578 66.578 66.818 -0.240 RESID 34 (T): CB 67.956 67.956 68.572 -0.616 RESID 34 (T): H 7.877 7.877 7.224 0.653 RESID 35 (I): N 120.301 120.301 121.512 -1.211 RESID 35 (I): HA 3.199 3.199 3.458 -0.259 RESID 35 (I): CA 65.514 65.514 65.769 -0.255 RESID 35 (I): CB 37.869 37.869 37.388 0.481 RESID 35 (I): H 7.750 7.750 7.879 -0.129 RESID 36 (S): N 113.120 113.120 114.734 -1.614 RESID 36 (S): HA 3.535 3.535 3.591 -0.056 RESID 36 (S): CA 61.365 61.365 61.544 -0.179 RESID 36 (S): CB 62.114 62.114 62.025 0.089 RESID 36 (S): H 8.322 8.322 7.669 0.653 RESID 37 (S): N 116.941 116.941 117.687 -0.746 RESID 37 (S): HA 4.196 4.196 4.241 -0.045 RESID 37 (S): CA 61.201 61.201 61.996 -0.795 RESID 37 (S): CB 63.821 63.821 63.131 0.690 RESID 37 (S): H 8.096 8.096 8.090 0.006 RESID 38 (F): N 123.225 123.225 123.823 -0.598 RESID 38 (F): HA 4.354 4.354 4.134 0.220 RESID 38 (F): CA 61.899 61.899 61.692 0.207 RESID 38 (F): CB 39.310 39.310 38.914 0.396 RESID 38 (F): H 8.541 8.541 8.307 0.234 RESID 39 (I): N 121.189 121.189 119.523 1.666 RESID 39 (I): HA 3.430 3.430 3.374 0.056 RESID 39 (I): CA 65.804 65.804 65.381 0.423 RESID 39 (I): CB 37.858 37.858 37.520 0.338 RESID 39 (I): H 8.619 8.619 8.218 0.401 RESID 40 (N): N 115.447 115.447 116.314 -0.867 RESID 40 (N): HA 4.648 4.648 4.538 0.110 RESID 40 (N): CB 39.243 39.243 38.867 0.376 RESID 40 (N): H 7.547 7.547 7.776 -0.229 RESID 41 (D): N 119.335 119.335 116.933 2.402 RESID 41 (D): HA 4.393 4.393 4.255 0.138 RESID 41 (D): CA 54.531 54.531 55.539 -1.008 RESID 41 (D): CB 39.581 39.581 39.405 0.176 RESID 41 (D): H 7.933 7.933 7.906 0.027 RESID 42 (K): N 117.025 117.025 115.636 1.389 RESID 42 (K): HA 4.520 4.520 4.314 0.206 RESID 42 (K): CB 33.693 33.693 33.328 0.365 RESID 42 (K): H 8.418 8.418 7.997 0.421 RESID 43 (Y): N 122.804 122.804 120.737 2.067 RESID 43 (Y): HA 4.663 4.663 4.297 0.366 RESID 43 (Y): CB 38.132 38.132 39.240 -1.109 RESID 43 (Y): H 8.437 8.437 7.682 0.755 RESID 44 (N): CB 38.647 38.647 38.836 -0.189 RESID 45 (G): CA 45.034 45.034 44.805 0.229 RESID 46 (D): CB 40.065 40.065 40.141 -0.076 RESID 47 (N): HA 4.520 4.520 4.565 -0.045 RESID 47 (N): CA 54.705 54.705 55.801 -1.096 RESID 47 (N): CB 40.262 40.262 38.443 1.819 RESID 47 (N): H 8.291 8.291 8.767 -0.476 RESID 48 (E): N 121.849 121.849 120.507 1.342 RESID 48 (E): HA 4.127 4.127 4.051 0.076 RESID 48 (E): CA 60.052 60.052 60.025 0.027 RESID 48 (E): CB 29.155 29.155 29.105 0.050 RESID 48 (E): H 8.695 8.695 8.925 -0.230 RESID 49 (R): N 120.467 120.467 119.639 0.828 RESID 49 (R): HA 4.105 4.105 4.083 0.022 RESID 49 (R): CA 59.130 59.130 59.745 -0.614 RESID 49 (R): CB 30.078 30.078 30.100 -0.022 RESID 49 (R): H 7.958 7.958 7.836 0.122 RESID 50 (V): N 119.496 119.496 117.829 1.667 RESID 50 (V): HA 3.362 3.362 3.534 -0.172 RESID 50 (V): CA 67.008 67.008 65.909 1.099 RESID 50 (V): CB 31.759 31.759 30.857 0.902 RESID 50 (V): H 7.767 7.767 7.266 0.501 RESID 51 (S): N 114.856 114.856 115.639 -0.783 RESID 51 (S): HA 3.665 3.665 3.673 -0.008 RESID 51 (S): CA 62.288 62.288 61.675 0.613 RESID 51 (S): CB 62.823 62.823 62.809 0.014 RESID 51 (S): H 8.296 8.296 8.401 -0.105 RESID 52 (Q): N 120.482 120.482 120.599 -0.117 RESID 52 (Q): HA 4.167 4.167 4.085 0.082 RESID 52 (Q): CA 59.179 59.179 58.822 0.357 RESID 52 (Q): CB 28.441 28.441 28.404 0.037 RESID 52 (Q): H 8.012 8.012 8.396 -0.384 RESID 53 (T): N 117.745 117.745 116.823 0.922 RESID 53 (T): HA 3.981 3.981 4.107 -0.126 RESID 53 (T): CA 67.070 67.070 66.500 0.570 RESID 53 (T): CB 68.860 68.860 68.509 0.351 RESID 53 (T): H 7.960 7.960 7.483 0.477 RESID 54 (L): N 122.166 122.166 121.802 0.364 RESID 54 (L): HA 4.334 4.334 3.878 0.456 RESID 54 (L): CA 57.483 57.483 58.130 -0.647 RESID 54 (L): CB 41.080 41.080 41.130 -0.050 RESID 54 (L): H 8.376 8.376 7.969 0.407 RESID 55 (Q): N 122.381 122.381 118.494 3.887 RESID 55 (Q): HA 4.060 4.060 3.938 0.122 RESID 55 (Q): CA 59.427 59.427 59.686 -0.259 RESID 55 (Q): CB 27.548 27.548 28.247 -0.699 RESID 55 (Q): H 9.086 9.086 8.612 0.474 RESID 56 (R): N 117.595 117.595 118.460 -0.865 RESID 56 (R): HA 4.179 4.179 4.266 -0.087 RESID 56 (R): CA 57.448 57.448 59.580 -2.131 RESID 56 (R): CB 30.192 30.192 30.072 0.120 RESID 56 (R): H 7.690 7.690 7.667 0.023 RESID 57 (W): N 120.743 120.743 122.396 -1.653 RESID 57 (W): HA 4.096 4.096 4.489 -0.393 RESID 57 (W): CA 58.856 58.856 61.603 -2.747 RESID 57 (W): CB 28.557 28.557 29.277 -0.720 RESID 57 (W): H 7.754 7.754 7.505 0.248 RESID 58 (L): N 121.472 121.472 120.076 1.396 RESID 58 (L): HA 3.680 3.680 3.665 0.015 RESID 58 (L): CA 58.178 58.178 58.478 -0.300 RESID 58 (L): CB 42.947 42.947 41.914 1.033 RESID 58 (L): H 8.699 8.699 9.060 -0.361 RESID 59 (E): N 117.216 117.216 118.842 -1.626 RESID 59 (E): HA 3.957 3.957 3.893 0.064 RESID 59 (E): CA 58.835 58.835 60.025 -1.190 RESID 59 (E): CB 29.824 29.824 29.605 0.219 RESID 59 (E): H 8.301 8.301 8.790 -0.489 RESID 60 (K): N 118.414 118.414 117.011 1.403 RESID 60 (K): HA 4.023 4.023 4.064 -0.041 RESID 60 (K): CA 57.884 57.884 58.379 -0.495 RESID 60 (K): CB 32.425 32.425 32.104 0.321 RESID 60 (K): H 7.499 7.499 7.314 0.185 RESID 61 (Y): N 120.082 120.082 119.585 0.497 RESID 61 (Y): HA 3.749 3.749 3.931 -0.182 RESID 61 (Y): CA 59.050 59.050 60.584 -1.534 RESID 61 (Y): CB 38.630 38.630 38.409 0.221 RESID 61 (Y): H 7.852 7.852 7.656 0.196 RESID 62 (H): N 117.180 117.180 114.843 2.337 RESID 62 (H): HA 4.502 4.502 4.568 -0.066 RESID 62 (H): CA 55.698 55.698 57.274 -1.576 RESID 62 (H): CB 30.235 30.235 30.386 -0.151 RESID 62 (H): H 7.600 7.600 8.164 -0.564 N HA C CA CB H RESID 1 (M): 5.213 -0.200 ----- ----- 0.054 0.579 RESID 2 (N): 4.959 -0.204 ----- ----- -1.171 0.700 RESID 3 (I): 4.492 0.092 ----- 0.041 0.130 -0.142 RESID 4 (S): 0.992 0.106 ----- -0.686 -0.394 -0.232 RESID 5 (D): -0.158 0.141 ----- ----- 0.270 -0.038 RESID 6 (I): 3.404 0.029 ----- -0.894 0.190 -0.205 RESID 7 (R): -1.573 -0.341 ----- 0.308 0.648 -0.183 RESID 8 (A): -2.618 -0.002 ----- 0.254 0.528 0.166 RESID 9 (G): 0.209 ----- ----- 0.327 ----- 0.589 RESID 10 (L): -0.941 0.106 ----- 0.436 1.156 0.456 RESID 11 (R): -0.039 -0.238 ----- 1.042 1.015 0.478 RESID 12 (T): -2.689 -0.095 ----- 0.746 0.642 0.505 RESID 13 (L): -1.631 -0.027 ----- -0.051 1.807 -0.469 RESID 14 (V): 4.541 -0.352 ----- 0.881 0.124 -0.089 RESID 15 (E): 1.928 -0.080 ----- -1.310 -0.363 0.843 RESID 16 (N): -0.416 0.016 ----- ----- -0.431 -0.149 RESID 17 (E): -1.731 0.071 ----- -0.047 1.666 0.393 RESID 18 (E): 1.842 0.223 ----- -0.219 0.022 0.403 RESID 19 (T): -0.498 0.006 ----- ----- -2.201 0.049 RESID 20 (T): -7.279 0.235 ----- ----- ----- -0.059 RESID 21 (F): -4.551 0.187 ----- -1.669 -0.198 0.790 RESID 22 (K): -1.205 -0.003 ----- -0.682 0.736 -0.218 RESID 23 (Q): 1.925 -0.175 ----- 0.647 -0.170 0.176 RESID 24 (I): -2.001 -0.226 ----- 0.103 0.662 -0.264 RESID 25 (A): 1.749 -0.113 ----- 0.909 1.054 0.271 RESID 26 (L): 0.826 0.027 ----- 0.102 0.394 0.004 RESID 27 (E): -1.155 -0.157 ----- -0.190 0.558 0.108 RESID 28 (S): 0.983 0.287 ----- ----- 1.311 0.182 RESID 29 (G): 1.196 ----- ----- 0.950 ----- -0.016 RESID 30 (L): 0.250 0.067 ----- ----- 1.046 0.018 RESID 31 (S): -0.180 0.021 ----- ----- 0.698 0.002 RESID 32 (T): ----- -0.455 ----- 1.720 -0.877 ----- RESID 33 (G): ----- ----- ----- -0.204 ----- -0.184 RESID 34 (T): 2.380 -0.263 ----- -0.240 -0.616 0.653 RESID 35 (I): -1.211 -0.259 ----- -0.255 0.481 -0.129 RESID 36 (S): -1.614 -0.056 ----- -0.179 0.089 0.653 RESID 37 (S): -0.746 -0.045 ----- -0.795 0.690 0.006 RESID 38 (F): -0.598 0.220 ----- 0.207 0.396 0.234 RESID 39 (I): 1.666 0.056 ----- 0.423 0.338 0.401 RESID 40 (N): -0.867 0.110 ----- ----- 0.376 -0.229 RESID 41 (D): 2.402 0.138 ----- -1.008 0.176 0.027 RESID 42 (K): 1.389 0.206 ----- ----- 0.365 0.421 RESID 43 (Y): 2.067 0.366 ----- ----- -1.109 0.755 RESID 44 (N): ----- ----- ----- ----- -0.189 ----- RESID 45 (G): ----- ----- ----- 0.229 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.076 ----- RESID 47 (N): ----- -0.045 ----- -1.096 1.819 -0.476 RESID 48 (E): 1.342 0.076 ----- 0.027 0.050 -0.230 RESID 49 (R): 0.828 0.022 ----- -0.614 -0.022 0.122 RESID 50 (V): 1.667 -0.172 ----- 1.099 0.902 0.501 RESID 51 (S): -0.783 -0.008 ----- 0.613 0.014 -0.105 RESID 52 (Q): -0.117 0.082 ----- 0.357 0.037 -0.384 RESID 53 (T): 0.922 -0.126 ----- 0.570 0.351 0.477 RESID 54 (L): 0.364 0.456 ----- -0.647 -0.050 0.407 RESID 55 (Q): 3.887 0.122 ----- -0.259 -0.699 0.474 RESID 56 (R): -0.865 -0.087 ----- -2.131 0.120 0.023 RESID 57 (W): -1.653 -0.393 ----- -2.747 -0.720 0.248 RESID 58 (L): 1.396 0.015 ----- -0.300 1.033 -0.361 RESID 59 (E): -1.626 0.064 ----- -1.190 0.219 -0.489 RESID 60 (K): 1.403 -0.041 ----- -0.495 0.321 0.185 RESID 61 (Y): 0.497 -0.182 ----- -1.534 0.221 0.196 RESID 62 (H): 2.337 -0.066 ----- -1.576 -0.151 -0.564 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 56 Average Difference: -0.363 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 65 Average Difference: 0.007 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 49 Average Difference: 0.175 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 58 Average Difference: -0.215 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 58 Average Difference: -0.126 +/- 0.359 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.603 -0.047 RESID 0 (P): CA 63.199 63.199 62.702 0.497 RESID 0 (P): CB 32.310 32.310 32.380 -0.070 RESID 1 (M): N 122.140 122.140 121.200 0.940 RESID 1 (M): HA 4.507 4.507 4.579 -0.072 RESID 1 (M): CB 34.854 34.854 33.324 1.530 RESID 1 (M): H 8.665 8.665 8.305 0.360 RESID 2 (N): N 121.514 121.514 120.521 0.993 RESID 2 (N): HA 4.807 4.807 4.927 -0.120 RESID 2 (N): CB 39.205 39.205 41.086 -1.881 RESID 2 (N): H 8.927 8.927 8.658 0.269 RESID 3 (I): N 123.748 123.748 122.072 1.676 RESID 3 (I): HA 3.959 3.959 3.905 0.054 RESID 3 (I): CA 65.293 65.293 64.813 0.480 RESID 3 (I): CB 38.104 38.104 36.558 1.546 RESID 3 (I): H 8.721 8.721 8.690 0.031 RESID 4 (S): N 115.783 115.783 113.375 2.408 RESID 4 (S): HA 4.147 4.147 4.150 -0.003 RESID 4 (S): CA 61.528 61.528 61.748 -0.221 RESID 4 (S): CB 62.284 62.284 62.417 -0.133 RESID 4 (S): H 8.386 8.386 8.483 -0.097 RESID 5 (D): N 122.493 122.493 123.333 -0.840 RESID 5 (D): HA 4.623 4.623 4.604 0.019 RESID 5 (D): CB 40.842 40.842 40.962 -0.120 RESID 5 (D): H 7.855 7.855 7.746 0.109 RESID 6 (I): N 123.982 123.982 120.429 3.553 RESID 6 (I): HA 3.797 3.797 3.721 0.076 RESID 6 (I): CA 64.772 64.772 65.716 -0.944 RESID 6 (I): CB 38.324 38.324 38.064 0.260 RESID 6 (I): H 8.048 8.048 8.148 -0.100 RESID 7 (R): N 118.105 118.105 119.361 -1.256 RESID 7 (R): HA 3.817 3.817 4.202 -0.385 RESID 7 (R): CA 59.732 59.732 59.430 0.302 RESID 7 (R): CB 30.047 30.047 29.569 0.478 RESID 7 (R): H 8.285 8.285 8.512 -0.227 RESID 8 (A): N 118.807 118.807 121.562 -2.755 RESID 8 (A): HA 4.123 4.123 4.158 -0.035 RESID 8 (A): CA 55.093 55.093 54.791 0.302 RESID 8 (A): CB 18.553 18.553 18.095 0.458 RESID 8 (A): H 8.093 8.093 7.571 0.522 RESID 9 (G): N 107.079 107.079 107.065 0.014 RESID 9 (G): CA 47.084 47.084 46.946 0.138 RESID 9 (G): H 8.358 8.358 8.120 0.238 RESID 10 (L): N 121.077 121.077 120.121 0.956 RESID 10 (L): HA 4.130 4.130 4.010 0.120 RESID 10 (L): CA 57.979 57.979 57.278 0.701 RESID 10 (L): CB 42.652 42.652 41.470 1.182 RESID 10 (L): H 8.116 8.116 7.506 0.610 RESID 11 (R): N 118.227 118.227 118.863 -0.636 RESID 11 (R): HA 3.803 3.803 3.997 -0.194 RESID 11 (R): CA 60.425 60.425 59.733 0.693 RESID 11 (R): CB 30.321 30.321 29.860 0.461 RESID 11 (R): H 8.472 8.472 7.394 1.078 RESID 12 (T): N 114.121 114.121 116.611 -2.490 RESID 12 (T): HA 3.965 3.965 4.012 -0.047 RESID 12 (T): CA 66.730 66.730 66.757 -0.027 RESID 12 (T): CB 69.178 69.178 68.335 0.843 RESID 12 (T): H 8.180 8.180 7.666 0.514 RESID 13 (L): N 119.606 119.606 120.508 -0.902 RESID 13 (L): HA 4.100 4.100 4.116 -0.016 RESID 13 (L): CA 58.068 58.068 58.147 -0.079 RESID 13 (L): CB 43.019 43.019 41.099 1.920 RESID 13 (L): H 7.156 7.156 7.540 -0.384 RESID 14 (V): N 117.777 117.777 115.631 2.146 RESID 14 (V): HA 3.808 3.808 3.837 -0.029 RESID 14 (V): CA 65.464 65.464 65.388 0.076 RESID 14 (V): CB 31.895 31.895 30.631 1.264 RESID 14 (V): H 7.785 7.785 7.608 0.177 RESID 15 (E): N 123.041 123.041 121.715 1.326 RESID 15 (E): HA 4.069 4.069 4.094 -0.025 RESID 15 (E): CA 57.624 57.624 59.205 -1.581 RESID 15 (E): CB 29.196 29.196 29.296 -0.100 RESID 15 (E): H 8.961 8.961 8.800 0.161 RESID 16 (N): N 114.935 114.935 114.685 0.250 RESID 16 (N): HA 4.827 4.827 4.898 -0.071 RESID 16 (N): CB 38.526 38.526 39.005 -0.479 RESID 16 (N): H 7.863 7.863 7.655 0.208 RESID 17 (E): N 113.841 113.841 115.915 -2.074 RESID 17 (E): HA 4.070 4.070 3.992 0.078 RESID 17 (E): CA 57.624 57.624 57.955 -0.331 RESID 17 (E): CB 29.144 29.144 27.660 1.484 RESID 17 (E): H 8.008 8.008 8.162 -0.154 RESID 18 (E): N 117.787 117.787 116.597 1.190 RESID 18 (E): HA 4.310 4.310 4.152 0.158 RESID 18 (E): CA 58.253 58.253 58.951 -0.698 RESID 18 (E): CB 30.377 30.377 30.265 0.112 RESID 18 (E): H 8.517 8.517 8.058 0.459 RESID 19 (T): N 110.292 110.292 112.142 -1.850 RESID 19 (T): HA 4.562 4.562 4.593 -0.031 RESID 19 (T): CB 68.196 68.196 70.312 -2.116 RESID 19 (T): H 7.457 7.457 7.472 -0.015 RESID 20 (T): N 109.626 109.626 116.752 -7.126 RESID 20 (T): HA 4.633 4.633 4.542 0.091 RESID 20 (T): H 8.188 8.188 8.268 -0.080 RESID 21 (F): N 118.935 118.935 122.002 -3.067 RESID 21 (F): HA 4.238 4.238 4.033 0.205 RESID 21 (F): CA 60.267 60.267 62.587 -2.320 RESID 21 (F): CB 37.796 37.796 38.791 -0.995 RESID 21 (F): H 8.714 8.714 8.914 -0.200 RESID 22 (K): N 116.962 116.962 119.072 -2.110 RESID 22 (K): HA 3.881 3.881 4.076 -0.195 RESID 22 (K): CA 59.589 59.589 59.286 0.303 RESID 22 (K): CB 32.513 32.513 31.672 0.841 RESID 22 (K): H 8.234 8.234 8.202 0.032 RESID 23 (Q): N 121.042 121.042 119.497 1.545 RESID 23 (Q): HA 3.975 3.975 4.122 -0.147 RESID 23 (Q): CA 58.974 58.974 58.504 0.470 RESID 23 (Q): CB 27.940 27.940 28.135 -0.195 RESID 23 (Q): H 7.859 7.859 7.493 0.366 RESID 24 (I): N 118.125 118.125 119.433 -1.308 RESID 24 (I): HA 2.842 2.842 3.346 -0.504 RESID 24 (I): CA 65.094 65.094 65.095 -0.001 RESID 24 (I): CB 37.778 37.778 37.056 0.723 RESID 24 (I): H 7.871 7.871 8.293 -0.422 RESID 25 (A): N 125.380 125.380 123.540 1.840 RESID 25 (A): HA 3.855 3.855 4.025 -0.170 RESID 25 (A): CA 55.982 55.982 54.831 1.151 RESID 25 (A): CB 19.314 19.314 18.553 0.761 RESID 25 (A): H 8.452 8.452 7.476 0.976 RESID 26 (L): N 119.285 119.285 119.095 0.190 RESID 26 (L): HA 4.041 4.041 3.990 0.051 RESID 26 (L): CA 57.976 57.976 57.941 0.035 RESID 26 (L): CB 42.337 42.337 40.911 1.426 RESID 26 (L): H 7.936 7.936 8.203 -0.267 RESID 27 (E): N 115.748 115.748 117.261 -1.513 RESID 27 (E): HA 4.209 4.209 4.237 -0.028 RESID 27 (E): CA 58.243 58.243 58.851 -0.608 RESID 27 (E): CB 30.836 30.836 30.302 0.534 RESID 27 (E): H 8.050 8.050 8.524 -0.474 RESID 28 (S): N 113.421 113.421 112.166 1.255 RESID 28 (S): HA 4.597 4.597 4.397 0.200 RESID 28 (S): CB 65.743 65.743 64.494 1.249 RESID 28 (S): H 8.476 8.476 8.057 0.419 RESID 29 (G): N 112.001 112.001 110.744 1.257 RESID 29 (G): CA 45.893 45.893 45.334 0.559 RESID 29 (G): H 8.074 8.074 8.309 -0.235 RESID 30 (L): N 120.750 120.750 120.451 0.299 RESID 30 (L): HA 4.609 4.609 4.365 0.244 RESID 30 (L): CB 44.177 44.177 42.707 1.470 RESID 30 (L): H 7.545 7.545 7.319 0.226 RESID 31 (S): N 113.993 113.993 115.290 -1.297 RESID 31 (S): HA 4.568 4.568 4.544 0.024 RESID 31 (S): CB 64.928 64.928 65.506 -0.578 RESID 31 (S): H 8.326 8.326 8.240 0.086 RESID 32 (T): HA 3.606 3.606 4.145 -0.539 RESID 32 (T): CA 66.547 66.547 65.553 0.994 RESID 32 (T): CB 67.740 67.740 68.393 -0.653 RESID 33 (G): CA 46.761 46.761 47.221 -0.460 RESID 33 (G): H 7.877 7.877 8.472 -0.595 RESID 34 (T): N 121.948 121.948 119.736 2.212 RESID 34 (T): HA 3.737 3.737 3.572 0.165 RESID 34 (T): CA 66.578 66.578 66.733 -0.155 RESID 34 (T): CB 67.956 67.956 68.458 -0.502 RESID 34 (T): H 7.877 7.877 7.587 0.290 RESID 35 (I): N 120.301 120.301 121.488 -1.187 RESID 35 (I): HA 3.199 3.199 3.499 -0.300 RESID 35 (I): CA 65.514 65.514 65.535 -0.021 RESID 35 (I): CB 37.869 37.869 37.730 0.139 RESID 35 (I): H 7.750 7.750 7.426 0.324 RESID 36 (S): N 113.120 113.120 114.612 -1.492 RESID 36 (S): HA 3.535 3.535 4.051 -0.516 RESID 36 (S): CA 61.365 61.365 61.850 -0.485 RESID 36 (S): CB 62.114 62.114 62.187 -0.073 RESID 36 (S): H 8.322 8.322 7.868 0.454 RESID 37 (S): N 116.941 116.941 118.123 -1.182 RESID 37 (S): HA 4.196 4.196 4.251 -0.055 RESID 37 (S): CA 61.201 61.201 61.047 0.154 RESID 37 (S): CB 63.821 63.821 63.192 0.629 RESID 37 (S): H 8.096 8.096 8.216 -0.120 RESID 38 (F): N 123.225 123.225 123.573 -0.348 RESID 38 (F): HA 4.354 4.354 4.309 0.045 RESID 38 (F): CA 61.899 61.899 61.742 0.157 RESID 38 (F): CB 39.310 39.310 39.267 0.042 RESID 38 (F): H 8.541 8.541 8.589 -0.048 RESID 39 (I): N 121.189 121.189 119.731 1.458 RESID 39 (I): HA 3.430 3.430 3.574 -0.144 RESID 39 (I): CA 65.804 65.804 65.080 0.724 RESID 39 (I): CB 37.858 37.858 37.822 0.036 RESID 39 (I): H 8.619 8.619 8.551 0.068 RESID 40 (N): N 115.447 115.447 115.580 -0.133 RESID 40 (N): HA 4.648 4.648 4.646 0.002 RESID 40 (N): CB 39.243 39.243 37.834 1.409 RESID 40 (N): H 7.547 7.547 8.059 -0.512 RESID 41 (D): N 119.335 119.335 114.773 4.562 RESID 41 (D): HA 4.393 4.393 4.228 0.165 RESID 41 (D): CA 54.531 54.531 55.969 -1.438 RESID 41 (D): CB 39.581 39.581 38.751 0.830 RESID 41 (D): H 7.933 7.933 7.977 -0.044 RESID 42 (K): N 117.025 117.025 115.123 1.902 RESID 42 (K): HA 4.520 4.520 4.168 0.352 RESID 42 (K): CB 33.693 33.693 32.652 1.041 RESID 42 (K): H 8.418 8.418 7.806 0.612 RESID 43 (Y): N 122.804 122.804 122.907 -0.103 RESID 43 (Y): HA 4.663 4.663 4.307 0.356 RESID 43 (Y): CB 38.132 38.132 37.257 0.875 RESID 43 (Y): H 8.437 8.437 7.644 0.793 RESID 44 (N): CB 38.647 38.647 37.108 1.539 RESID 45 (G): CA 45.034 45.034 45.044 -0.010 RESID 46 (D): CB 40.065 40.065 39.192 0.873 RESID 47 (N): HA 4.520 4.520 4.623 -0.103 RESID 47 (N): CA 54.705 54.705 57.270 -2.566 RESID 47 (N): CB 40.262 40.262 39.060 1.202 RESID 47 (N): H 8.291 8.291 8.602 -0.311 RESID 48 (E): N 121.849 121.849 120.009 1.840 RESID 48 (E): HA 4.127 4.127 4.169 -0.042 RESID 48 (E): CA 60.052 60.052 59.345 0.707 RESID 48 (E): CB 29.155 29.155 29.593 -0.438 RESID 48 (E): H 8.695 8.695 8.789 -0.094 RESID 49 (R): N 120.467 120.467 120.322 0.145 RESID 49 (R): HA 4.105 4.105 4.113 -0.008 RESID 49 (R): CA 59.130 59.130 59.232 -0.102 RESID 49 (R): CB 30.078 30.078 30.171 -0.093 RESID 49 (R): H 7.958 7.958 7.614 0.344 RESID 50 (V): N 119.496 119.496 119.143 0.353 RESID 50 (V): HA 3.362 3.362 3.492 -0.130 RESID 50 (V): CA 67.008 67.008 66.350 0.658 RESID 50 (V): CB 31.759 31.759 31.056 0.703 RESID 50 (V): H 7.767 7.767 8.184 -0.417 RESID 51 (S): N 114.856 114.856 115.529 -0.673 RESID 51 (S): HA 3.665 3.665 3.648 0.017 RESID 51 (S): CA 62.288 62.288 61.706 0.582 RESID 51 (S): CB 62.823 62.823 62.927 -0.104 RESID 51 (S): H 8.296 8.296 8.385 -0.089 RESID 52 (Q): N 120.482 120.482 120.668 -0.186 RESID 52 (Q): HA 4.167 4.167 4.058 0.109 RESID 52 (Q): CA 59.179 59.179 58.833 0.346 RESID 52 (Q): CB 28.441 28.441 28.402 0.039 RESID 52 (Q): H 8.012 8.012 8.166 -0.154 RESID 53 (T): N 117.745 117.745 116.606 1.139 RESID 53 (T): HA 3.981 3.981 4.088 -0.107 RESID 53 (T): CA 67.070 67.070 66.457 0.613 RESID 53 (T): CB 68.860 68.860 68.460 0.400 RESID 53 (T): H 7.960 7.960 7.825 0.135 RESID 54 (L): N 122.166 122.166 121.637 0.529 RESID 54 (L): HA 4.334 4.334 3.985 0.349 RESID 54 (L): CA 57.483 57.483 57.820 -0.337 RESID 54 (L): CB 41.080 41.080 41.091 -0.011 RESID 54 (L): H 8.376 8.376 7.878 0.498 RESID 55 (Q): N 122.381 122.381 119.622 2.759 RESID 55 (Q): HA 4.060 4.060 3.995 0.065 RESID 55 (Q): CA 59.427 59.427 59.599 -0.172 RESID 55 (Q): CB 27.548 27.548 28.443 -0.895 RESID 55 (Q): H 9.086 9.086 8.440 0.646 RESID 56 (R): N 117.595 117.595 118.759 -1.164 RESID 56 (R): HA 4.179 4.179 4.064 0.115 RESID 56 (R): CA 57.448 57.448 59.659 -2.211 RESID 56 (R): CB 30.192 30.192 30.125 0.067 RESID 56 (R): H 7.690 7.690 7.681 0.009 RESID 57 (W): N 120.743 120.743 122.107 -1.364 RESID 57 (W): HA 4.096 4.096 4.382 -0.286 RESID 57 (W): CA 58.856 58.856 61.762 -2.906 RESID 57 (W): CB 28.557 28.557 29.224 -0.667 RESID 57 (W): H 7.754 7.754 7.614 0.140 RESID 58 (L): N 121.472 121.472 119.274 2.198 RESID 58 (L): HA 3.680 3.680 3.558 0.122 RESID 58 (L): CA 58.178 58.178 58.331 -0.153 RESID 58 (L): CB 42.947 42.947 41.985 0.962 RESID 58 (L): H 8.699 8.699 8.922 -0.223 RESID 59 (E): N 117.216 117.216 118.980 -1.764 RESID 59 (E): HA 3.957 3.957 3.952 0.005 RESID 59 (E): CA 58.835 58.835 59.958 -1.123 RESID 59 (E): CB 29.824 29.824 29.572 0.252 RESID 59 (E): H 8.301 8.301 8.666 -0.365 RESID 60 (K): N 118.414 118.414 119.354 -0.940 RESID 60 (K): HA 4.023 4.023 4.055 -0.032 RESID 60 (K): CA 57.884 57.884 58.351 -0.467 RESID 60 (K): CB 32.425 32.425 31.548 0.877 RESID 60 (K): H 7.499 7.499 7.826 -0.327 RESID 61 (Y): N 120.082 120.082 119.109 0.973 RESID 61 (Y): HA 3.749 3.749 3.953 -0.204 RESID 61 (Y): CA 59.050 59.050 60.680 -1.630 RESID 61 (Y): CB 38.630 38.630 38.273 0.357 RESID 61 (Y): H 7.852 7.852 7.502 0.350 RESID 62 (H): N 117.180 117.180 115.173 2.007 RESID 62 (H): HA 4.502 4.502 4.407 0.095 RESID 62 (H): CA 55.698 55.698 57.265 -1.567 RESID 62 (H): CB 30.235 30.235 30.404 -0.169 RESID 62 (H): H 7.600 7.600 8.163 -0.563 N HA C CA CB H RESID 1 (M): 0.940 -0.072 ----- ----- 1.530 0.360 RESID 2 (N): 0.993 -0.120 ----- ----- -1.881 0.269 RESID 3 (I): 1.676 0.054 ----- 0.480 1.546 0.031 RESID 4 (S): 2.408 -0.003 ----- -0.221 -0.133 -0.097 RESID 5 (D): -0.840 0.019 ----- ----- -0.120 0.109 RESID 6 (I): 3.553 0.076 ----- -0.944 0.260 -0.100 RESID 7 (R): -1.256 -0.385 ----- 0.302 0.478 -0.227 RESID 8 (A): -2.755 -0.035 ----- 0.302 0.458 0.522 RESID 9 (G): 0.014 ----- ----- 0.138 ----- 0.238 RESID 10 (L): 0.956 0.120 ----- 0.701 1.182 0.610 RESID 11 (R): -0.636 -0.194 ----- 0.693 0.461 1.078 RESID 12 (T): -2.490 -0.047 ----- -0.027 0.843 0.514 RESID 13 (L): -0.902 -0.016 ----- -0.079 1.920 -0.384 RESID 14 (V): 2.146 -0.029 ----- 0.076 1.264 0.177 RESID 15 (E): 1.326 -0.025 ----- -1.581 -0.100 0.161 RESID 16 (N): 0.250 -0.071 ----- ----- -0.479 0.208 RESID 17 (E): -2.074 0.078 ----- -0.331 1.484 -0.154 RESID 18 (E): 1.190 0.158 ----- -0.698 0.112 0.459 RESID 19 (T): -1.850 -0.031 ----- ----- -2.116 -0.015 RESID 20 (T): -7.126 0.091 ----- ----- ----- -0.080 RESID 21 (F): -3.067 0.205 ----- -2.320 -0.995 -0.200 RESID 22 (K): -2.110 -0.195 ----- 0.303 0.841 0.032 RESID 23 (Q): 1.545 -0.147 ----- 0.470 -0.195 0.366 RESID 24 (I): -1.308 -0.504 ----- -0.001 0.723 -0.422 RESID 25 (A): 1.840 -0.170 ----- 1.151 0.761 0.976 RESID 26 (L): 0.190 0.051 ----- 0.035 1.426 -0.267 RESID 27 (E): -1.513 -0.028 ----- -0.608 0.534 -0.474 RESID 28 (S): 1.255 0.200 ----- ----- 1.249 0.419 RESID 29 (G): 1.257 ----- ----- 0.559 ----- -0.235 RESID 30 (L): 0.299 0.244 ----- ----- 1.470 0.226 RESID 31 (S): -1.297 0.024 ----- ----- -0.578 0.086 RESID 32 (T): ----- -0.539 ----- 0.994 -0.653 ----- RESID 33 (G): ----- ----- ----- -0.460 ----- -0.595 RESID 34 (T): 2.212 0.165 ----- -0.155 -0.502 0.290 RESID 35 (I): -1.187 -0.300 ----- -0.021 0.139 0.324 RESID 36 (S): -1.492 -0.516 ----- -0.485 -0.073 0.454 RESID 37 (S): -1.182 -0.055 ----- 0.154 0.629 -0.120 RESID 38 (F): -0.348 0.045 ----- 0.157 0.042 -0.048 RESID 39 (I): 1.458 -0.144 ----- 0.724 0.036 0.068 RESID 40 (N): -0.133 0.002 ----- ----- 1.409 -0.512 RESID 41 (D): 4.562 0.165 ----- -1.438 0.830 -0.044 RESID 42 (K): 1.902 0.352 ----- ----- 1.041 0.612 RESID 43 (Y): -0.103 0.356 ----- ----- 0.875 0.793 RESID 44 (N): ----- ----- ----- ----- 1.539 ----- RESID 45 (G): ----- ----- ----- -0.010 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.873 ----- RESID 47 (N): ----- -0.103 ----- -2.566 1.202 -0.311 RESID 48 (E): 1.840 -0.042 ----- 0.707 -0.438 -0.094 RESID 49 (R): 0.145 -0.008 ----- -0.102 -0.093 0.344 RESID 50 (V): 0.353 -0.130 ----- 0.658 0.703 -0.417 RESID 51 (S): -0.673 0.017 ----- 0.582 -0.104 -0.089 RESID 52 (Q): -0.186 0.109 ----- 0.346 0.039 -0.154 RESID 53 (T): 1.139 -0.107 ----- 0.613 0.400 0.135 RESID 54 (L): 0.529 0.349 ----- -0.337 -0.011 0.498 RESID 55 (Q): 2.759 0.065 ----- -0.172 -0.895 0.646 RESID 56 (R): -1.164 0.115 ----- -2.211 0.067 0.009 RESID 57 (W): -1.364 -0.286 ----- -2.906 -0.667 0.140 RESID 58 (L): 2.198 0.122 ----- -0.153 0.962 -0.223 RESID 59 (E): -1.764 0.005 ----- -1.123 0.252 -0.365 RESID 60 (K): -0.940 -0.032 ----- -0.467 0.877 -0.327 RESID 61 (Y): 0.973 -0.204 ----- -1.630 0.357 0.350 RESID 62 (H): 2.007 0.095 ----- -1.567 -0.169 -0.563 DATA CS_STAT_INFO N RMS: 1.904 ppm Count: 56 Average Difference: -0.074 +/- 1.920 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 65 Average Difference: 0.001 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 49 Average Difference: 0.244 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 58 Average Difference: -0.354 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 58 Average Difference: -0.086 +/- 0.381 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.561 -0.005 RESID 0 (P): CA 63.199 63.199 62.952 0.247 RESID 0 (P): CB 32.310 32.310 32.436 -0.126 RESID 1 (M): N 122.140 122.140 118.841 3.299 RESID 1 (M): HA 4.507 4.507 4.796 -0.289 RESID 1 (M): CB 34.854 34.854 36.345 -1.491 RESID 1 (M): H 8.665 8.665 8.163 0.502 RESID 2 (N): N 121.514 121.514 118.753 2.761 RESID 2 (N): HA 4.807 4.807 5.051 -0.244 RESID 2 (N): CB 39.205 39.205 39.808 -0.603 RESID 2 (N): H 8.927 8.927 8.986 -0.059 RESID 3 (I): N 123.748 123.748 118.809 4.939 RESID 3 (I): HA 3.959 3.959 3.828 0.131 RESID 3 (I): CA 65.293 65.293 65.147 0.146 RESID 3 (I): CB 38.104 38.104 37.885 0.219 RESID 3 (I): H 8.721 8.721 8.360 0.361 RESID 4 (S): N 115.783 115.783 114.781 1.002 RESID 4 (S): HA 4.147 4.147 4.014 0.133 RESID 4 (S): CA 61.528 61.528 61.129 0.399 RESID 4 (S): CB 62.284 62.284 62.832 -0.548 RESID 4 (S): H 8.386 8.386 8.136 0.250 RESID 5 (D): N 122.493 122.493 121.910 0.583 RESID 5 (D): HA 4.623 4.623 4.519 0.104 RESID 5 (D): CB 40.842 40.842 40.597 0.245 RESID 5 (D): H 7.855 7.855 7.760 0.095 RESID 6 (I): N 123.982 123.982 120.188 3.794 RESID 6 (I): HA 3.797 3.797 3.844 -0.047 RESID 6 (I): CA 64.772 64.772 65.459 -0.687 RESID 6 (I): CB 38.324 38.324 38.183 0.141 RESID 6 (I): H 8.048 8.048 7.686 0.362 RESID 7 (R): N 118.105 118.105 119.457 -1.352 RESID 7 (R): HA 3.817 3.817 4.151 -0.334 RESID 7 (R): CA 59.732 59.732 59.401 0.331 RESID 7 (R): CB 30.047 30.047 29.305 0.742 RESID 7 (R): H 8.285 8.285 7.964 0.321 RESID 8 (A): N 118.807 118.807 121.005 -2.198 RESID 8 (A): HA 4.123 4.123 4.165 -0.042 RESID 8 (A): CA 55.093 55.093 54.574 0.519 RESID 8 (A): CB 18.553 18.553 18.205 0.348 RESID 8 (A): H 8.093 8.093 7.738 0.355 RESID 9 (G): N 107.079 107.079 106.419 0.660 RESID 9 (G): CA 47.084 47.084 46.148 0.936 RESID 9 (G): H 8.358 8.358 7.676 0.682 RESID 10 (L): N 121.077 121.077 122.867 -1.790 RESID 10 (L): HA 4.130 4.130 3.907 0.223 RESID 10 (L): CA 57.979 57.979 57.636 0.343 RESID 10 (L): CB 42.652 42.652 41.468 1.185 RESID 10 (L): H 8.116 8.116 7.605 0.511 RESID 11 (R): N 118.227 118.227 118.400 -0.173 RESID 11 (R): HA 3.803 3.803 3.999 -0.196 RESID 11 (R): CA 60.425 60.425 59.503 0.922 RESID 11 (R): CB 30.321 30.321 29.256 1.065 RESID 11 (R): H 8.472 8.472 8.212 0.260 RESID 12 (T): N 114.121 114.121 117.846 -3.725 RESID 12 (T): HA 3.965 3.965 4.073 -0.108 RESID 12 (T): CA 66.730 66.730 66.710 0.020 RESID 12 (T): CB 69.178 69.178 68.307 0.871 RESID 12 (T): H 8.180 8.180 7.753 0.427 RESID 13 (L): N 119.606 119.606 120.476 -0.870 RESID 13 (L): HA 4.100 4.100 4.123 -0.023 RESID 13 (L): CA 58.068 58.068 58.255 -0.187 RESID 13 (L): CB 43.019 43.019 41.109 1.910 RESID 13 (L): H 7.156 7.156 7.808 -0.652 RESID 14 (V): N 117.777 117.777 115.372 2.405 RESID 14 (V): HA 3.808 3.808 3.991 -0.183 RESID 14 (V): CA 65.464 65.464 64.816 0.648 RESID 14 (V): CB 31.895 31.895 31.309 0.586 RESID 14 (V): H 7.785 7.785 7.711 0.074 RESID 15 (E): N 123.041 123.041 121.821 1.220 RESID 15 (E): HA 4.069 4.069 4.079 -0.010 RESID 15 (E): CA 57.624 57.624 59.060 -1.437 RESID 15 (E): CB 29.196 29.196 29.205 -0.009 RESID 15 (E): H 8.961 8.961 8.632 0.329 RESID 16 (N): N 114.935 114.935 115.000 -0.065 RESID 16 (N): HA 4.827 4.827 4.863 -0.036 RESID 16 (N): CB 38.526 38.526 39.268 -0.742 RESID 16 (N): H 7.863 7.863 7.697 0.166 RESID 17 (E): N 113.841 113.841 116.519 -2.678 RESID 17 (E): HA 4.070 4.070 3.999 0.071 RESID 17 (E): CA 57.624 57.624 58.021 -0.397 RESID 17 (E): CB 29.144 29.144 27.437 1.707 RESID 17 (E): H 8.008 8.008 8.138 -0.130 RESID 18 (E): N 117.787 117.787 116.506 1.281 RESID 18 (E): HA 4.310 4.310 4.130 0.180 RESID 18 (E): CA 58.253 58.253 58.660 -0.407 RESID 18 (E): CB 30.377 30.377 30.484 -0.107 RESID 18 (E): H 8.517 8.517 8.320 0.197 RESID 19 (T): N 110.292 110.292 110.567 -0.275 RESID 19 (T): HA 4.562 4.562 4.527 0.035 RESID 19 (T): CB 68.196 68.196 69.600 -1.403 RESID 19 (T): H 7.457 7.457 7.300 0.157 RESID 20 (T): N 109.626 109.626 114.351 -4.725 RESID 20 (T): HA 4.633 4.633 4.569 0.064 RESID 20 (T): H 8.188 8.188 8.295 -0.107 RESID 21 (F): N 118.935 118.935 122.366 -3.431 RESID 21 (F): HA 4.238 4.238 4.065 0.173 RESID 21 (F): CA 60.267 60.267 62.307 -2.040 RESID 21 (F): CB 37.796 37.796 38.532 -0.736 RESID 21 (F): H 8.714 8.714 8.731 -0.017 RESID 22 (K): N 116.962 116.962 117.490 -0.528 RESID 22 (K): HA 3.881 3.881 3.915 -0.034 RESID 22 (K): CA 59.589 59.589 60.068 -0.479 RESID 22 (K): CB 32.513 32.513 31.852 0.660 RESID 22 (K): H 8.234 8.234 8.537 -0.303 RESID 23 (Q): N 121.042 121.042 119.608 1.434 RESID 23 (Q): HA 3.975 3.975 4.125 -0.150 RESID 23 (Q): CA 58.974 58.974 58.492 0.482 RESID 23 (Q): CB 27.940 27.940 28.214 -0.274 RESID 23 (Q): H 7.859 7.859 7.607 0.252 RESID 24 (I): N 118.125 118.125 120.000 -1.875 RESID 24 (I): HA 2.842 2.842 3.133 -0.291 RESID 24 (I): CA 65.094 65.094 64.927 0.168 RESID 24 (I): CB 37.778 37.778 37.102 0.676 RESID 24 (I): H 7.871 7.871 8.333 -0.462 RESID 25 (A): N 125.380 125.380 122.831 2.549 RESID 25 (A): HA 3.855 3.855 4.033 -0.178 RESID 25 (A): CA 55.982 55.982 54.642 1.340 RESID 25 (A): CB 19.314 19.314 18.670 0.644 RESID 25 (A): H 8.452 8.452 7.977 0.475 RESID 26 (L): N 119.285 119.285 119.402 -0.117 RESID 26 (L): HA 4.041 4.041 3.949 0.092 RESID 26 (L): CA 57.976 57.976 57.936 0.040 RESID 26 (L): CB 42.337 42.337 41.848 0.489 RESID 26 (L): H 7.936 7.936 8.073 -0.137 RESID 27 (E): N 115.748 115.748 118.762 -3.014 RESID 27 (E): HA 4.209 4.209 4.118 0.091 RESID 27 (E): CA 58.243 58.243 58.967 -0.724 RESID 27 (E): CB 30.836 30.836 29.739 1.097 RESID 27 (E): H 8.050 8.050 8.483 -0.433 RESID 28 (S): N 113.421 113.421 112.371 1.050 RESID 28 (S): HA 4.597 4.597 4.369 0.228 RESID 28 (S): CB 65.743 65.743 64.308 1.435 RESID 28 (S): H 8.476 8.476 8.158 0.318 RESID 29 (G): N 112.001 112.001 110.534 1.467 RESID 29 (G): CA 45.893 45.893 45.594 0.299 RESID 29 (G): H 8.074 8.074 7.802 0.272 RESID 30 (L): N 120.750 120.750 119.440 1.310 RESID 30 (L): HA 4.609 4.609 4.406 0.203 RESID 30 (L): CB 44.177 44.177 42.947 1.230 RESID 30 (L): H 7.545 7.545 7.381 0.164 RESID 31 (S): N 113.993 113.993 113.871 0.122 RESID 31 (S): HA 4.568 4.568 4.613 -0.045 RESID 31 (S): CB 64.928 64.928 64.006 0.922 RESID 31 (S): H 8.326 8.326 8.481 -0.155 RESID 32 (T): HA 3.606 3.606 3.888 -0.282 RESID 32 (T): CA 66.547 66.547 64.326 2.221 RESID 32 (T): CB 67.740 67.740 68.425 -0.685 RESID 33 (G): CA 46.761 46.761 45.897 0.864 RESID 33 (G): H 7.877 7.877 8.055 -0.178 RESID 34 (T): N 121.948 121.948 119.187 2.761 RESID 34 (T): HA 3.737 3.737 3.897 -0.160 RESID 34 (T): CA 66.578 66.578 67.245 -0.667 RESID 34 (T): CB 67.956 67.956 68.385 -0.429 RESID 34 (T): H 7.877 7.877 7.985 -0.108 RESID 35 (I): N 120.301 120.301 120.874 -0.573 RESID 35 (I): HA 3.199 3.199 3.476 -0.277 RESID 35 (I): CA 65.514 65.514 65.649 -0.135 RESID 35 (I): CB 37.869 37.869 37.519 0.350 RESID 35 (I): H 7.750 7.750 7.663 0.087 RESID 36 (S): N 113.120 113.120 114.581 -1.461 RESID 36 (S): HA 3.535 3.535 4.050 -0.515 RESID 36 (S): CA 61.365 61.365 61.616 -0.251 RESID 36 (S): CB 62.114 62.114 62.284 -0.170 RESID 36 (S): H 8.322 8.322 7.728 0.594 RESID 37 (S): N 116.941 116.941 118.315 -1.374 RESID 37 (S): HA 4.196 4.196 4.271 -0.075 RESID 37 (S): CA 61.201 61.201 61.425 -0.224 RESID 37 (S): CB 63.821 63.821 63.151 0.670 RESID 37 (S): H 8.096 8.096 7.539 0.557 RESID 38 (F): N 123.225 123.225 123.953 -0.728 RESID 38 (F): HA 4.354 4.354 4.361 -0.007 RESID 38 (F): CA 61.899 61.899 61.615 0.284 RESID 38 (F): CB 39.310 39.310 39.103 0.207 RESID 38 (F): H 8.541 8.541 8.603 -0.062 RESID 39 (I): N 121.189 121.189 118.145 3.044 RESID 39 (I): HA 3.430 3.430 3.722 -0.292 RESID 39 (I): CA 65.804 65.804 64.825 0.979 RESID 39 (I): CB 37.858 37.858 37.824 0.034 RESID 39 (I): H 8.619 8.619 8.506 0.113 RESID 40 (N): N 115.447 115.447 115.747 -0.300 RESID 40 (N): HA 4.648 4.648 4.832 -0.184 RESID 40 (N): CB 39.243 39.243 38.730 0.513 RESID 40 (N): H 7.547 7.547 8.077 -0.530 RESID 41 (D): N 119.335 119.335 115.848 3.487 RESID 41 (D): HA 4.393 4.393 4.251 0.142 RESID 41 (D): CA 54.531 54.531 55.808 -1.277 RESID 41 (D): CB 39.581 39.581 39.035 0.546 RESID 41 (D): H 7.933 7.933 7.905 0.028 RESID 42 (K): N 117.025 117.025 114.706 2.319 RESID 42 (K): HA 4.520 4.520 4.509 0.011 RESID 42 (K): CB 33.693 33.693 33.626 0.067 RESID 42 (K): H 8.418 8.418 8.334 0.084 RESID 43 (Y): N 122.804 122.804 123.456 -0.652 RESID 43 (Y): HA 4.663 4.663 4.315 0.348 RESID 43 (Y): CB 38.132 38.132 37.831 0.301 RESID 43 (Y): H 8.437 8.437 7.567 0.870 RESID 44 (N): CB 38.647 38.647 37.819 0.828 RESID 45 (G): CA 45.034 45.034 45.376 -0.342 RESID 46 (D): CB 40.065 40.065 38.599 1.466 RESID 47 (N): HA 4.520 4.520 4.670 -0.150 RESID 47 (N): CA 54.705 54.705 57.080 -2.375 RESID 47 (N): CB 40.262 40.262 38.739 1.523 RESID 47 (N): H 8.291 8.291 8.398 -0.107 RESID 48 (E): N 121.849 121.849 119.266 2.583 RESID 48 (E): HA 4.127 4.127 4.106 0.021 RESID 48 (E): CA 60.052 60.052 59.369 0.683 RESID 48 (E): CB 29.155 29.155 29.436 -0.281 RESID 48 (E): H 8.695 8.695 8.698 -0.003 RESID 49 (R): N 120.467 120.467 120.518 -0.051 RESID 49 (R): HA 4.105 4.105 4.152 -0.047 RESID 49 (R): CA 59.130 59.130 58.986 0.144 RESID 49 (R): CB 30.078 30.078 30.468 -0.390 RESID 49 (R): H 7.958 7.958 7.779 0.179 RESID 50 (V): N 119.496 119.496 119.134 0.362 RESID 50 (V): HA 3.362 3.362 3.413 -0.051 RESID 50 (V): CA 67.008 67.008 66.310 0.698 RESID 50 (V): CB 31.759 31.759 31.557 0.202 RESID 50 (V): H 7.767 7.767 7.854 -0.087 RESID 51 (S): N 114.856 114.856 115.201 -0.345 RESID 51 (S): HA 3.665 3.665 3.805 -0.140 RESID 51 (S): CA 62.288 62.288 61.664 0.624 RESID 51 (S): CB 62.823 62.823 62.915 -0.092 RESID 51 (S): H 8.296 8.296 8.624 -0.328 RESID 52 (Q): N 120.482 120.482 120.725 -0.243 RESID 52 (Q): HA 4.167 4.167 4.127 0.040 RESID 52 (Q): CA 59.179 59.179 58.387 0.792 RESID 52 (Q): CB 28.441 28.441 28.102 0.340 RESID 52 (Q): H 8.012 8.012 7.701 0.311 RESID 53 (T): N 117.745 117.745 117.437 0.308 RESID 53 (T): HA 3.981 3.981 4.037 -0.056 RESID 53 (T): CA 67.070 67.070 66.439 0.631 RESID 53 (T): CB 68.860 68.860 68.416 0.444 RESID 53 (T): H 7.960 7.960 7.550 0.410 RESID 54 (L): N 122.166 122.166 121.711 0.455 RESID 54 (L): HA 4.334 4.334 3.822 0.512 RESID 54 (L): CA 57.483 57.483 58.168 -0.685 RESID 54 (L): CB 41.080 41.080 41.102 -0.022 RESID 54 (L): H 8.376 8.376 8.226 0.150 RESID 55 (Q): N 122.381 122.381 118.701 3.680 RESID 55 (Q): HA 4.060 4.060 4.002 0.058 RESID 55 (Q): CA 59.427 59.427 59.702 -0.275 RESID 55 (Q): CB 27.548 27.548 28.385 -0.837 RESID 55 (Q): H 9.086 9.086 8.562 0.524 RESID 56 (R): N 117.595 117.595 118.813 -1.218 RESID 56 (R): HA 4.179 4.179 4.065 0.114 RESID 56 (R): CA 57.448 57.448 59.353 -1.905 RESID 56 (R): CB 30.192 30.192 30.098 0.094 RESID 56 (R): H 7.690 7.690 7.823 -0.133 RESID 57 (W): N 120.743 120.743 122.246 -1.503 RESID 57 (W): HA 4.096 4.096 4.388 -0.292 RESID 57 (W): CA 58.856 58.856 61.136 -2.280 RESID 57 (W): CB 28.557 28.557 29.307 -0.750 RESID 57 (W): H 7.754 7.754 7.629 0.125 RESID 58 (L): N 121.472 121.472 120.631 0.841 RESID 58 (L): HA 3.680 3.680 3.538 0.142 RESID 58 (L): CA 58.178 58.178 58.392 -0.214 RESID 58 (L): CB 42.947 42.947 42.020 0.927 RESID 58 (L): H 8.699 8.699 8.862 -0.163 RESID 59 (E): N 117.216 117.216 118.299 -1.083 RESID 59 (E): HA 3.957 3.957 3.975 -0.018 RESID 59 (E): CA 58.835 58.835 59.290 -0.455 RESID 59 (E): CB 29.824 29.824 29.324 0.500 RESID 59 (E): H 8.301 8.301 8.439 -0.138 RESID 60 (K): N 118.414 118.414 117.430 0.984 RESID 60 (K): HA 4.023 4.023 3.993 0.030 RESID 60 (K): CA 57.884 57.884 58.110 -0.226 RESID 60 (K): CB 32.425 32.425 32.292 0.133 RESID 60 (K): H 7.499 7.499 7.426 0.073 RESID 61 (Y): N 120.082 120.082 122.425 -2.343 RESID 61 (Y): HA 3.749 3.749 3.772 -0.023 RESID 61 (Y): CA 59.050 59.050 60.870 -1.820 RESID 61 (Y): CB 38.630 38.630 37.730 0.900 RESID 61 (Y): H 7.852 7.852 7.926 -0.074 RESID 62 (H): N 117.180 117.180 113.965 3.215 RESID 62 (H): HA 4.502 4.502 4.490 0.012 RESID 62 (H): CA 55.698 55.698 56.534 -0.836 RESID 62 (H): CB 30.235 30.235 29.569 0.666 RESID 62 (H): H 7.600 7.600 7.756 -0.156 N HA C CA CB H RESID 1 (M): 3.299 -0.289 ----- ----- -1.491 0.502 RESID 2 (N): 2.761 -0.244 ----- ----- -0.603 -0.059 RESID 3 (I): 4.939 0.131 ----- 0.146 0.219 0.361 RESID 4 (S): 1.002 0.133 ----- 0.399 -0.548 0.250 RESID 5 (D): 0.583 0.104 ----- ----- 0.245 0.095 RESID 6 (I): 3.794 -0.047 ----- -0.687 0.141 0.362 RESID 7 (R): -1.352 -0.334 ----- 0.331 0.742 0.321 RESID 8 (A): -2.198 -0.042 ----- 0.519 0.348 0.355 RESID 9 (G): 0.660 ----- ----- 0.936 ----- 0.682 RESID 10 (L): -1.790 0.223 ----- 0.343 1.185 0.511 RESID 11 (R): -0.173 -0.196 ----- 0.922 1.065 0.260 RESID 12 (T): -3.725 -0.108 ----- 0.020 0.871 0.427 RESID 13 (L): -0.870 -0.023 ----- -0.187 1.910 -0.652 RESID 14 (V): 2.405 -0.183 ----- 0.648 0.586 0.074 RESID 15 (E): 1.220 -0.010 ----- -1.437 -0.009 0.329 RESID 16 (N): -0.065 -0.036 ----- ----- -0.742 0.166 RESID 17 (E): -2.678 0.071 ----- -0.397 1.707 -0.130 RESID 18 (E): 1.281 0.180 ----- -0.407 -0.107 0.197 RESID 19 (T): -0.275 0.035 ----- ----- -1.403 0.157 RESID 20 (T): -4.725 0.064 ----- ----- ----- -0.107 RESID 21 (F): -3.431 0.173 ----- -2.040 -0.736 -0.017 RESID 22 (K): -0.528 -0.034 ----- -0.479 0.660 -0.303 RESID 23 (Q): 1.434 -0.150 ----- 0.482 -0.274 0.252 RESID 24 (I): -1.875 -0.291 ----- 0.168 0.676 -0.462 RESID 25 (A): 2.549 -0.178 ----- 1.340 0.644 0.475 RESID 26 (L): -0.117 0.092 ----- 0.040 0.489 -0.137 RESID 27 (E): -3.014 0.091 ----- -0.724 1.097 -0.433 RESID 28 (S): 1.050 0.228 ----- ----- 1.435 0.318 RESID 29 (G): 1.467 ----- ----- 0.299 ----- 0.272 RESID 30 (L): 1.310 0.203 ----- ----- 1.230 0.164 RESID 31 (S): 0.122 -0.045 ----- ----- 0.922 -0.155 RESID 32 (T): ----- -0.282 ----- 2.221 -0.685 ----- RESID 33 (G): ----- ----- ----- 0.864 ----- -0.178 RESID 34 (T): 2.761 -0.160 ----- -0.667 -0.429 -0.108 RESID 35 (I): -0.573 -0.277 ----- -0.135 0.350 0.087 RESID 36 (S): -1.461 -0.515 ----- -0.251 -0.170 0.594 RESID 37 (S): -1.374 -0.075 ----- -0.224 0.670 0.557 RESID 38 (F): -0.728 -0.007 ----- 0.284 0.207 -0.062 RESID 39 (I): 3.044 -0.292 ----- 0.979 0.034 0.113 RESID 40 (N): -0.300 -0.184 ----- ----- 0.513 -0.530 RESID 41 (D): 3.487 0.142 ----- -1.277 0.546 0.028 RESID 42 (K): 2.319 0.011 ----- ----- 0.067 0.084 RESID 43 (Y): -0.652 0.348 ----- ----- 0.301 0.870 RESID 44 (N): ----- ----- ----- ----- 0.828 ----- RESID 45 (G): ----- ----- ----- -0.342 ----- ----- RESID 46 (D): ----- ----- ----- ----- 1.466 ----- RESID 47 (N): ----- -0.150 ----- -2.375 1.523 -0.107 RESID 48 (E): 2.583 0.021 ----- 0.683 -0.281 -0.003 RESID 49 (R): -0.051 -0.047 ----- 0.144 -0.390 0.179 RESID 50 (V): 0.362 -0.051 ----- 0.698 0.202 -0.087 RESID 51 (S): -0.345 -0.140 ----- 0.624 -0.092 -0.328 RESID 52 (Q): -0.243 0.040 ----- 0.792 0.340 0.311 RESID 53 (T): 0.308 -0.056 ----- 0.631 0.444 0.410 RESID 54 (L): 0.455 0.512 ----- -0.685 -0.022 0.150 RESID 55 (Q): 3.680 0.058 ----- -0.275 -0.837 0.524 RESID 56 (R): -1.218 0.114 ----- -1.905 0.094 -0.133 RESID 57 (W): -1.503 -0.292 ----- -2.280 -0.750 0.125 RESID 58 (L): 0.841 0.142 ----- -0.214 0.927 -0.163 RESID 59 (E): -1.083 -0.018 ----- -0.455 0.500 -0.138 RESID 60 (K): 0.984 0.030 ----- -0.226 0.133 0.073 RESID 61 (Y): -2.343 -0.023 ----- -1.820 0.900 -0.074 RESID 62 (H): 3.215 0.012 ----- -0.836 0.666 -0.156 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 56 Average Difference: -0.272 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 65 Average Difference: 0.017 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 49 Average Difference: 0.114 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 0.783 ppm Count: 58 Average Difference: -0.296 +/- 0.731 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 58 Average Difference: -0.105 +/- 0.309 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.567 -0.011 RESID 0 (P): CA 63.199 63.199 62.713 0.486 RESID 0 (P): CB 32.310 32.310 30.949 1.361 RESID 1 (M): N 122.140 122.140 123.023 -0.883 RESID 1 (M): HA 4.507 4.507 4.081 0.426 RESID 1 (M): CB 34.854 34.854 32.298 2.556 RESID 1 (M): H 8.665 8.665 7.907 0.758 RESID 2 (N): N 121.514 121.514 122.823 -1.309 RESID 2 (N): HA 4.807 4.807 4.596 0.211 RESID 2 (N): CB 39.205 39.205 39.974 -0.769 RESID 2 (N): H 8.927 8.927 8.599 0.328 RESID 3 (I): N 123.748 123.748 122.488 1.260 RESID 3 (I): HA 3.959 3.959 3.830 0.129 RESID 3 (I): CA 65.293 65.293 64.797 0.496 RESID 3 (I): CB 38.104 38.104 37.577 0.527 RESID 3 (I): H 8.721 8.721 8.657 0.064 RESID 4 (S): N 115.783 115.783 115.217 0.566 RESID 4 (S): HA 4.147 4.147 3.958 0.189 RESID 4 (S): CA 61.528 61.528 61.453 0.075 RESID 4 (S): CB 62.284 62.284 62.484 -0.200 RESID 4 (S): H 8.386 8.386 8.395 -0.009 RESID 5 (D): N 122.493 122.493 122.639 -0.146 RESID 5 (D): HA 4.623 4.623 4.579 0.044 RESID 5 (D): CB 40.842 40.842 40.784 0.058 RESID 5 (D): H 7.855 7.855 7.760 0.095 RESID 6 (I): N 123.982 123.982 120.753 3.229 RESID 6 (I): HA 3.797 3.797 3.762 0.035 RESID 6 (I): CA 64.772 64.772 65.792 -1.020 RESID 6 (I): CB 38.324 38.324 38.105 0.219 RESID 6 (I): H 8.048 8.048 8.220 -0.172 RESID 7 (R): N 118.105 118.105 119.603 -1.498 RESID 7 (R): HA 3.817 3.817 4.128 -0.311 RESID 7 (R): CA 59.732 59.732 59.419 0.313 RESID 7 (R): CB 30.047 30.047 29.520 0.527 RESID 7 (R): H 8.285 8.285 8.595 -0.310 RESID 8 (A): N 118.807 118.807 122.194 -3.387 RESID 8 (A): HA 4.123 4.123 4.030 0.093 RESID 8 (A): CA 55.093 55.093 54.967 0.126 RESID 8 (A): CB 18.553 18.553 18.290 0.263 RESID 8 (A): H 8.093 8.093 7.716 0.377 RESID 9 (G): N 107.079 107.079 106.641 0.438 RESID 9 (G): CA 47.084 47.084 46.972 0.112 RESID 9 (G): H 8.358 8.358 7.721 0.637 RESID 10 (L): N 121.077 121.077 121.027 0.050 RESID 10 (L): HA 4.130 4.130 3.967 0.163 RESID 10 (L): CA 57.979 57.979 57.547 0.432 RESID 10 (L): CB 42.652 42.652 41.423 1.229 RESID 10 (L): H 8.116 8.116 7.635 0.481 RESID 11 (R): N 118.227 118.227 118.816 -0.589 RESID 11 (R): HA 3.803 3.803 4.031 -0.228 RESID 11 (R): CA 60.425 60.425 59.414 1.011 RESID 11 (R): CB 30.321 30.321 29.939 0.382 RESID 11 (R): H 8.472 8.472 7.521 0.951 RESID 12 (T): N 114.121 114.121 116.880 -2.759 RESID 12 (T): HA 3.965 3.965 4.064 -0.099 RESID 12 (T): CA 66.730 66.730 66.292 0.438 RESID 12 (T): CB 69.178 69.178 68.366 0.812 RESID 12 (T): H 8.180 8.180 7.592 0.588 RESID 13 (L): N 119.606 119.606 121.184 -1.578 RESID 13 (L): HA 4.100 4.100 4.074 0.026 RESID 13 (L): CA 58.068 58.068 57.888 0.180 RESID 13 (L): CB 43.019 43.019 41.598 1.421 RESID 13 (L): H 7.156 7.156 8.117 -0.961 RESID 14 (V): N 117.777 117.777 115.160 2.617 RESID 14 (V): HA 3.808 3.808 4.059 -0.251 RESID 14 (V): CA 65.464 65.464 65.074 0.390 RESID 14 (V): CB 31.895 31.895 30.649 1.246 RESID 14 (V): H 7.785 7.785 7.763 0.022 RESID 15 (E): N 123.041 123.041 121.506 1.535 RESID 15 (E): HA 4.069 4.069 4.093 -0.024 RESID 15 (E): CA 57.624 57.624 59.262 -1.638 RESID 15 (E): CB 29.196 29.196 29.492 -0.296 RESID 15 (E): H 8.961 8.961 8.161 0.800 RESID 16 (N): N 114.935 114.935 114.383 0.552 RESID 16 (N): HA 4.827 4.827 4.836 -0.009 RESID 16 (N): CB 38.526 38.526 39.193 -0.667 RESID 16 (N): H 7.863 7.863 7.654 0.209 RESID 17 (E): N 113.841 113.841 115.198 -1.357 RESID 17 (E): HA 4.070 4.070 3.964 0.106 RESID 17 (E): CA 57.624 57.624 57.980 -0.356 RESID 17 (E): CB 29.144 29.144 27.495 1.649 RESID 17 (E): H 8.008 8.008 8.126 -0.118 RESID 18 (E): N 117.787 117.787 116.425 1.362 RESID 18 (E): HA 4.310 4.310 4.092 0.218 RESID 18 (E): CA 58.253 58.253 58.745 -0.492 RESID 18 (E): CB 30.377 30.377 30.313 0.064 RESID 18 (E): H 8.517 8.517 7.961 0.556 RESID 19 (T): N 110.292 110.292 110.475 -0.183 RESID 19 (T): HA 4.562 4.562 4.773 -0.211 RESID 19 (T): CB 68.196 68.196 70.264 -2.068 RESID 19 (T): H 7.457 7.457 7.320 0.137 RESID 20 (T): N 109.626 109.626 114.500 -4.874 RESID 20 (T): HA 4.633 4.633 4.596 0.037 RESID 20 (T): H 8.188 8.188 8.367 -0.179 RESID 21 (F): N 118.935 118.935 122.345 -3.410 RESID 21 (F): HA 4.238 4.238 4.040 0.198 RESID 21 (F): CA 60.267 60.267 62.442 -2.175 RESID 21 (F): CB 37.796 37.796 38.220 -0.424 RESID 21 (F): H 8.714 8.714 8.792 -0.078 RESID 22 (K): N 116.962 116.962 117.132 -0.170 RESID 22 (K): HA 3.881 3.881 3.957 -0.076 RESID 22 (K): CA 59.589 59.589 60.081 -0.492 RESID 22 (K): CB 32.513 32.513 31.942 0.572 RESID 22 (K): H 8.234 8.234 8.385 -0.151 RESID 23 (Q): N 121.042 121.042 119.983 1.059 RESID 23 (Q): HA 3.975 3.975 4.173 -0.198 RESID 23 (Q): CA 58.974 58.974 58.444 0.530 RESID 23 (Q): CB 27.940 27.940 27.915 0.025 RESID 23 (Q): H 7.859 7.859 7.698 0.161 RESID 24 (I): N 118.125 118.125 119.970 -1.845 RESID 24 (I): HA 2.842 2.842 3.270 -0.428 RESID 24 (I): CA 65.094 65.094 65.180 -0.086 RESID 24 (I): CB 37.778 37.778 37.207 0.571 RESID 24 (I): H 7.871 7.871 8.485 -0.614 RESID 25 (A): N 125.380 125.380 122.391 2.989 RESID 25 (A): HA 3.855 3.855 4.019 -0.164 RESID 25 (A): CA 55.982 55.982 54.609 1.373 RESID 25 (A): CB 19.314 19.314 18.590 0.724 RESID 25 (A): H 8.452 8.452 7.630 0.822 RESID 26 (L): N 119.285 119.285 119.277 0.008 RESID 26 (L): HA 4.041 4.041 4.041 -0.000 RESID 26 (L): CA 57.976 57.976 57.851 0.125 RESID 26 (L): CB 42.337 42.337 41.744 0.593 RESID 26 (L): H 7.936 7.936 8.076 -0.140 RESID 27 (E): N 115.748 115.748 117.671 -1.923 RESID 27 (E): HA 4.209 4.209 4.264 -0.055 RESID 27 (E): CA 58.243 58.243 58.542 -0.299 RESID 27 (E): CB 30.836 30.836 30.312 0.524 RESID 27 (E): H 8.050 8.050 8.349 -0.299 RESID 28 (S): N 113.421 113.421 111.566 1.855 RESID 28 (S): HA 4.597 4.597 4.383 0.214 RESID 28 (S): CB 65.743 65.743 64.407 1.336 RESID 28 (S): H 8.476 8.476 8.248 0.228 RESID 29 (G): N 112.001 112.001 110.638 1.363 RESID 29 (G): CA 45.893 45.893 45.498 0.395 RESID 29 (G): H 8.074 8.074 7.955 0.119 RESID 30 (L): N 120.750 120.750 119.932 0.818 RESID 30 (L): HA 4.609 4.609 4.259 0.350 RESID 30 (L): CB 44.177 44.177 42.403 1.774 RESID 30 (L): H 7.545 7.545 7.313 0.232 RESID 31 (S): N 113.993 113.993 115.079 -1.086 RESID 31 (S): HA 4.568 4.568 4.489 0.079 RESID 31 (S): CB 64.928 64.928 64.289 0.639 RESID 31 (S): H 8.326 8.326 8.536 -0.210 RESID 32 (T): HA 3.606 3.606 4.118 -0.512 RESID 32 (T): CA 66.547 66.547 65.299 1.248 RESID 32 (T): CB 67.740 67.740 68.551 -0.811 RESID 33 (G): CA 46.761 46.761 47.566 -0.805 RESID 33 (G): H 7.877 7.877 8.517 -0.640 RESID 34 (T): N 121.948 121.948 119.456 2.492 RESID 34 (T): HA 3.737 3.737 3.894 -0.157 RESID 34 (T): CA 66.578 66.578 66.595 -0.017 RESID 34 (T): CB 67.956 67.956 68.501 -0.545 RESID 34 (T): H 7.877 7.877 7.931 -0.055 RESID 35 (I): N 120.301 120.301 121.304 -1.003 RESID 35 (I): HA 3.199 3.199 3.445 -0.246 RESID 35 (I): CA 65.514 65.514 65.622 -0.108 RESID 35 (I): CB 37.869 37.869 37.699 0.170 RESID 35 (I): H 7.750 7.750 7.340 0.410 RESID 36 (S): N 113.120 113.120 114.785 -1.665 RESID 36 (S): HA 3.535 3.535 4.063 -0.528 RESID 36 (S): CA 61.365 61.365 61.756 -0.391 RESID 36 (S): CB 62.114 62.114 62.076 0.038 RESID 36 (S): H 8.322 8.322 7.748 0.574 RESID 37 (S): N 116.941 116.941 118.510 -1.569 RESID 37 (S): HA 4.196 4.196 4.259 -0.063 RESID 37 (S): CA 61.201 61.201 61.845 -0.644 RESID 37 (S): CB 63.821 63.821 63.251 0.570 RESID 37 (S): H 8.096 8.096 8.075 0.021 RESID 38 (F): N 123.225 123.225 123.451 -0.226 RESID 38 (F): HA 4.354 4.354 4.198 0.156 RESID 38 (F): CA 61.899 61.899 61.648 0.251 RESID 38 (F): CB 39.310 39.310 39.019 0.291 RESID 38 (F): H 8.541 8.541 8.642 -0.101 RESID 39 (I): N 121.189 121.189 118.883 2.306 RESID 39 (I): HA 3.430 3.430 3.632 -0.202 RESID 39 (I): CA 65.804 65.804 65.883 -0.079 RESID 39 (I): CB 37.858 37.858 37.722 0.136 RESID 39 (I): H 8.619 8.619 8.963 -0.344 RESID 40 (N): N 115.447 115.447 114.552 0.895 RESID 40 (N): HA 4.648 4.648 4.695 -0.047 RESID 40 (N): CB 39.243 39.243 38.708 0.535 RESID 40 (N): H 7.547 7.547 7.676 -0.129 RESID 41 (D): N 119.335 119.335 117.781 1.554 RESID 41 (D): HA 4.393 4.393 4.255 0.138 RESID 41 (D): CA 54.531 54.531 55.445 -0.914 RESID 41 (D): CB 39.581 39.581 39.411 0.170 RESID 41 (D): H 7.933 7.933 7.972 -0.039 RESID 42 (K): N 117.025 117.025 115.851 1.174 RESID 42 (K): HA 4.520 4.520 4.382 0.138 RESID 42 (K): CB 33.693 33.693 33.843 -0.150 RESID 42 (K): H 8.418 8.418 8.194 0.224 RESID 43 (Y): N 122.804 122.804 120.771 2.033 RESID 43 (Y): HA 4.663 4.663 4.341 0.322 RESID 43 (Y): CB 38.132 38.132 39.439 -1.307 RESID 43 (Y): H 8.437 8.437 7.663 0.774 RESID 44 (N): CB 38.647 38.647 38.806 -0.159 RESID 45 (G): CA 45.034 45.034 44.626 0.408 RESID 46 (D): CB 40.065 40.065 40.454 -0.389 RESID 47 (N): HA 4.520 4.520 4.617 -0.097 RESID 47 (N): CA 54.705 54.705 55.998 -1.293 RESID 47 (N): CB 40.262 40.262 38.414 1.848 RESID 47 (N): H 8.291 8.291 8.853 -0.562 RESID 48 (E): N 121.849 121.849 121.105 0.744 RESID 48 (E): HA 4.127 4.127 3.975 0.152 RESID 48 (E): CA 60.052 60.052 59.077 0.975 RESID 48 (E): CB 29.155 29.155 28.854 0.301 RESID 48 (E): H 8.695 8.695 8.672 0.023 RESID 49 (R): N 120.467 120.467 120.549 -0.082 RESID 49 (R): HA 4.105 4.105 4.000 0.105 RESID 49 (R): CA 59.130 59.130 59.391 -0.261 RESID 49 (R): CB 30.078 30.078 30.194 -0.116 RESID 49 (R): H 7.958 7.958 7.621 0.337 RESID 50 (V): N 119.496 119.496 119.304 0.192 RESID 50 (V): HA 3.362 3.362 3.437 -0.075 RESID 50 (V): CA 67.008 67.008 66.802 0.206 RESID 50 (V): CB 31.759 31.759 31.328 0.431 RESID 50 (V): H 7.767 7.767 7.600 0.167 RESID 51 (S): N 114.856 114.856 116.140 -1.284 RESID 51 (S): HA 3.665 3.665 3.797 -0.132 RESID 51 (S): CA 62.288 62.288 62.173 0.115 RESID 51 (S): CB 62.823 62.823 62.365 0.458 RESID 51 (S): H 8.296 8.296 8.641 -0.345 RESID 52 (Q): N 120.482 120.482 121.123 -0.641 RESID 52 (Q): HA 4.167 4.167 4.096 0.071 RESID 52 (Q): CA 59.179 59.179 58.466 0.713 RESID 52 (Q): CB 28.441 28.441 28.003 0.438 RESID 52 (Q): H 8.012 8.012 8.564 -0.552 RESID 53 (T): N 117.745 117.745 117.965 -0.220 RESID 53 (T): HA 3.981 3.981 4.057 -0.076 RESID 53 (T): CA 67.070 67.070 67.021 0.049 RESID 53 (T): CB 68.860 68.860 68.368 0.492 RESID 53 (T): H 7.960 7.960 7.585 0.375 RESID 54 (L): N 122.166 122.166 121.495 0.671 RESID 54 (L): HA 4.334 4.334 3.833 0.501 RESID 54 (L): CA 57.483 57.483 58.043 -0.560 RESID 54 (L): CB 41.080 41.080 40.889 0.191 RESID 54 (L): H 8.376 8.376 8.168 0.208 RESID 55 (Q): N 122.381 122.381 119.128 3.253 RESID 55 (Q): HA 4.060 4.060 3.997 0.063 RESID 55 (Q): CA 59.427 59.427 59.822 -0.395 RESID 55 (Q): CB 27.548 27.548 28.456 -0.908 RESID 55 (Q): H 9.086 9.086 8.576 0.510 RESID 56 (R): N 117.595 117.595 119.641 -2.046 RESID 56 (R): HA 4.179 4.179 4.006 0.173 RESID 56 (R): CA 57.448 57.448 59.475 -2.027 RESID 56 (R): CB 30.192 30.192 30.078 0.113 RESID 56 (R): H 7.690 7.690 7.967 -0.277 RESID 57 (W): N 120.743 120.743 121.533 -0.790 RESID 57 (W): HA 4.096 4.096 4.349 -0.253 RESID 57 (W): CA 58.856 58.856 61.174 -2.318 RESID 57 (W): CB 28.557 28.557 29.379 -0.822 RESID 57 (W): H 7.754 7.754 7.997 -0.243 RESID 58 (L): N 121.472 121.472 119.829 1.643 RESID 58 (L): HA 3.680 3.680 3.771 -0.091 RESID 58 (L): CA 58.178 58.178 58.653 -0.475 RESID 58 (L): CB 42.947 42.947 41.858 1.089 RESID 58 (L): H 8.699 8.699 8.740 -0.041 RESID 59 (E): N 117.216 117.216 118.889 -1.673 RESID 59 (E): HA 3.957 3.957 3.969 -0.012 RESID 59 (E): CA 58.835 58.835 59.581 -0.746 RESID 59 (E): CB 29.824 29.824 29.279 0.545 RESID 59 (E): H 8.301 8.301 8.528 -0.227 RESID 60 (K): N 118.414 118.414 117.943 0.471 RESID 60 (K): HA 4.023 4.023 4.052 -0.029 RESID 60 (K): CA 57.884 57.884 58.652 -0.768 RESID 60 (K): CB 32.425 32.425 31.955 0.470 RESID 60 (K): H 7.499 7.499 7.677 -0.178 RESID 61 (Y): N 120.082 120.082 119.785 0.297 RESID 61 (Y): HA 3.749 3.749 3.909 -0.160 RESID 61 (Y): CA 59.050 59.050 60.510 -1.460 RESID 61 (Y): CB 38.630 38.630 38.257 0.373 RESID 61 (Y): H 7.852 7.852 7.748 0.104 RESID 62 (H): N 117.180 117.180 114.898 2.282 RESID 62 (H): HA 4.502 4.502 4.408 0.094 RESID 62 (H): CA 55.698 55.698 57.141 -1.443 RESID 62 (H): CB 30.235 30.235 30.236 -0.001 RESID 62 (H): H 7.600 7.600 8.334 -0.734 N HA C CA CB H RESID 1 (M): -0.883 0.426 ----- ----- 2.556 0.758 RESID 2 (N): -1.309 0.211 ----- ----- -0.769 0.328 RESID 3 (I): 1.260 0.129 ----- 0.496 0.527 0.064 RESID 4 (S): 0.566 0.189 ----- 0.075 -0.200 -0.009 RESID 5 (D): -0.146 0.044 ----- ----- 0.058 0.095 RESID 6 (I): 3.229 0.035 ----- -1.020 0.219 -0.172 RESID 7 (R): -1.498 -0.311 ----- 0.313 0.527 -0.310 RESID 8 (A): -3.387 0.093 ----- 0.126 0.263 0.377 RESID 9 (G): 0.438 ----- ----- 0.112 ----- 0.637 RESID 10 (L): 0.050 0.163 ----- 0.432 1.229 0.481 RESID 11 (R): -0.589 -0.228 ----- 1.011 0.382 0.951 RESID 12 (T): -2.759 -0.099 ----- 0.438 0.812 0.588 RESID 13 (L): -1.578 0.026 ----- 0.180 1.421 -0.961 RESID 14 (V): 2.617 -0.251 ----- 0.390 1.246 0.022 RESID 15 (E): 1.535 -0.024 ----- -1.638 -0.296 0.800 RESID 16 (N): 0.552 -0.009 ----- ----- -0.667 0.209 RESID 17 (E): -1.357 0.106 ----- -0.356 1.649 -0.118 RESID 18 (E): 1.362 0.218 ----- -0.492 0.064 0.556 RESID 19 (T): -0.183 -0.211 ----- ----- -2.068 0.137 RESID 20 (T): -4.874 0.037 ----- ----- ----- -0.179 RESID 21 (F): -3.410 0.198 ----- -2.175 -0.424 -0.078 RESID 22 (K): -0.170 -0.076 ----- -0.492 0.572 -0.151 RESID 23 (Q): 1.059 -0.198 ----- 0.530 0.025 0.161 RESID 24 (I): -1.845 -0.428 ----- -0.086 0.571 -0.614 RESID 25 (A): 2.989 -0.164 ----- 1.373 0.724 0.822 RESID 26 (L): 0.008 -0.000 ----- 0.125 0.593 -0.140 RESID 27 (E): -1.923 -0.055 ----- -0.299 0.524 -0.299 RESID 28 (S): 1.855 0.214 ----- ----- 1.336 0.228 RESID 29 (G): 1.363 ----- ----- 0.395 ----- 0.119 RESID 30 (L): 0.818 0.350 ----- ----- 1.774 0.232 RESID 31 (S): -1.086 0.079 ----- ----- 0.639 -0.210 RESID 32 (T): ----- -0.512 ----- 1.248 -0.811 ----- RESID 33 (G): ----- ----- ----- -0.805 ----- -0.640 RESID 34 (T): 2.492 -0.157 ----- -0.017 -0.545 -0.055 RESID 35 (I): -1.003 -0.246 ----- -0.108 0.170 0.410 RESID 36 (S): -1.665 -0.528 ----- -0.391 0.038 0.574 RESID 37 (S): -1.569 -0.063 ----- -0.644 0.570 0.021 RESID 38 (F): -0.226 0.156 ----- 0.251 0.291 -0.101 RESID 39 (I): 2.306 -0.202 ----- -0.079 0.136 -0.344 RESID 40 (N): 0.895 -0.047 ----- ----- 0.535 -0.129 RESID 41 (D): 1.554 0.138 ----- -0.914 0.170 -0.039 RESID 42 (K): 1.174 0.138 ----- ----- -0.150 0.224 RESID 43 (Y): 2.033 0.322 ----- ----- -1.307 0.774 RESID 44 (N): ----- ----- ----- ----- -0.159 ----- RESID 45 (G): ----- ----- ----- 0.408 ----- ----- RESID 46 (D): ----- ----- ----- ----- -0.389 ----- RESID 47 (N): ----- -0.097 ----- -1.293 1.848 -0.562 RESID 48 (E): 0.744 0.152 ----- 0.975 0.301 0.023 RESID 49 (R): -0.082 0.105 ----- -0.261 -0.116 0.337 RESID 50 (V): 0.192 -0.075 ----- 0.206 0.431 0.167 RESID 51 (S): -1.284 -0.132 ----- 0.115 0.458 -0.345 RESID 52 (Q): -0.641 0.071 ----- 0.713 0.438 -0.552 RESID 53 (T): -0.220 -0.076 ----- 0.049 0.492 0.375 RESID 54 (L): 0.671 0.501 ----- -0.560 0.191 0.208 RESID 55 (Q): 3.253 0.063 ----- -0.395 -0.908 0.510 RESID 56 (R): -2.046 0.173 ----- -2.027 0.113 -0.277 RESID 57 (W): -0.790 -0.253 ----- -2.318 -0.822 -0.243 RESID 58 (L): 1.643 -0.091 ----- -0.475 1.089 -0.041 RESID 59 (E): -1.673 -0.012 ----- -0.746 0.545 -0.227 RESID 60 (K): 0.471 -0.029 ----- -0.768 0.470 -0.178 RESID 61 (Y): 0.297 -0.160 ----- -1.460 0.373 0.104 RESID 62 (H): 2.282 0.094 ----- -1.443 -0.001 -0.734 DATA CS_STAT_INFO N RMS: 1.733 ppm Count: 56 Average Difference: -0.027 +/- 1.749 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 65 Average Difference: -0.007 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 49 Average Difference: 0.221 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 58 Average Difference: -0.312 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 58 Average Difference: -0.062 +/- 0.415 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.484 0.072 RESID 0 (P): CA 63.199 63.199 62.641 0.559 RESID 0 (P): CB 32.310 32.310 32.473 -0.163 RESID 1 (M): N 122.140 122.140 117.680 4.460 RESID 1 (M): HA 4.507 4.507 4.792 -0.285 RESID 1 (M): CB 34.854 34.854 36.902 -2.048 RESID 1 (M): H 8.665 8.665 8.597 0.068 RESID 2 (N): N 121.514 121.514 118.896 2.618 RESID 2 (N): HA 4.807 4.807 5.072 -0.265 RESID 2 (N): CB 39.205 39.205 41.512 -2.307 RESID 2 (N): H 8.927 8.927 9.257 -0.330 RESID 3 (I): N 123.748 123.748 121.160 2.588 RESID 3 (I): HA 3.959 3.959 3.900 0.059 RESID 3 (I): CA 65.293 65.293 64.206 1.087 RESID 3 (I): CB 38.104 38.104 37.310 0.793 RESID 3 (I): H 8.721 8.721 8.593 0.128 RESID 4 (S): N 115.783 115.783 114.987 0.796 RESID 4 (S): HA 4.147 4.147 4.019 0.128 RESID 4 (S): CA 61.528 61.528 62.042 -0.514 RESID 4 (S): CB 62.284 62.284 62.962 -0.677 RESID 4 (S): H 8.386 8.386 8.717 -0.331 RESID 5 (D): N 122.493 122.493 122.014 0.479 RESID 5 (D): HA 4.623 4.623 4.455 0.168 RESID 5 (D): CB 40.842 40.842 40.642 0.200 RESID 5 (D): H 7.855 7.855 7.696 0.160 RESID 6 (I): N 123.982 123.982 120.607 3.375 RESID 6 (I): HA 3.797 3.797 3.708 0.089 RESID 6 (I): CA 64.772 64.772 65.607 -0.835 RESID 6 (I): CB 38.324 38.324 37.931 0.393 RESID 6 (I): H 8.048 8.048 7.886 0.162 RESID 7 (R): N 118.105 118.105 119.455 -1.350 RESID 7 (R): HA 3.817 3.817 4.151 -0.334 RESID 7 (R): CA 59.732 59.732 59.426 0.306 RESID 7 (R): CB 30.047 30.047 29.424 0.623 RESID 7 (R): H 8.285 8.285 8.623 -0.338 RESID 8 (A): N 118.807 118.807 120.787 -1.980 RESID 8 (A): HA 4.123 4.123 4.244 -0.121 RESID 8 (A): CA 55.093 55.093 53.965 1.128 RESID 8 (A): CB 18.553 18.553 18.112 0.441 RESID 8 (A): H 8.093 8.093 7.893 0.200 RESID 9 (G): N 107.079 107.079 106.251 0.828 RESID 9 (G): CA 47.084 47.084 45.882 1.202 RESID 9 (G): H 8.358 8.358 7.568 0.790 RESID 10 (L): N 121.077 121.077 122.459 -1.382 RESID 10 (L): HA 4.130 4.130 3.977 0.153 RESID 10 (L): CA 57.979 57.979 57.631 0.348 RESID 10 (L): CB 42.652 42.652 41.362 1.290 RESID 10 (L): H 8.116 8.116 7.860 0.256 RESID 11 (R): N 118.227 118.227 118.492 -0.265 RESID 11 (R): HA 3.803 3.803 4.020 -0.217 RESID 11 (R): CA 60.425 60.425 59.544 0.881 RESID 11 (R): CB 30.321 30.321 29.336 0.985 RESID 11 (R): H 8.472 8.472 8.364 0.108 RESID 12 (T): N 114.121 114.121 117.875 -3.754 RESID 12 (T): HA 3.965 3.965 4.054 -0.089 RESID 12 (T): CA 66.730 66.730 66.650 0.080 RESID 12 (T): CB 69.178 69.178 68.225 0.953 RESID 12 (T): H 8.180 8.180 7.740 0.440 RESID 13 (L): N 119.606 119.606 120.885 -1.279 RESID 13 (L): HA 4.100 4.100 4.123 -0.023 RESID 13 (L): CA 58.068 58.068 58.243 -0.175 RESID 13 (L): CB 43.019 43.019 41.020 1.999 RESID 13 (L): H 7.156 7.156 7.626 -0.470 RESID 14 (V): N 117.777 117.777 114.461 3.316 RESID 14 (V): HA 3.808 3.808 4.154 -0.346 RESID 14 (V): CA 65.464 65.464 65.133 0.331 RESID 14 (V): CB 31.895 31.895 31.733 0.162 RESID 14 (V): H 7.785 7.785 7.686 0.099 RESID 15 (E): N 123.041 123.041 121.555 1.486 RESID 15 (E): HA 4.069 4.069 4.187 -0.118 RESID 15 (E): CA 57.624 57.624 59.047 -1.423 RESID 15 (E): CB 29.196 29.196 29.432 -0.236 RESID 15 (E): H 8.961 8.961 8.758 0.203 RESID 16 (N): N 114.935 114.935 115.121 -0.186 RESID 16 (N): HA 4.827 4.827 4.871 -0.044 RESID 16 (N): CB 38.526 38.526 39.188 -0.662 RESID 16 (N): H 7.863 7.863 7.934 -0.071 RESID 17 (E): N 113.841 113.841 116.057 -2.216 RESID 17 (E): HA 4.070 4.070 3.983 0.087 RESID 17 (E): CA 57.624 57.624 57.760 -0.136 RESID 17 (E): CB 29.144 29.144 27.497 1.647 RESID 17 (E): H 8.008 8.008 7.863 0.145 RESID 18 (E): N 117.787 117.787 116.561 1.226 RESID 18 (E): HA 4.310 4.310 4.230 0.080 RESID 18 (E): CA 58.253 58.253 58.717 -0.464 RESID 18 (E): CB 30.377 30.377 30.451 -0.073 RESID 18 (E): H 8.517 8.517 8.547 -0.030 RESID 19 (T): N 110.292 110.292 111.275 -0.983 RESID 19 (T): HA 4.562 4.562 4.624 -0.062 RESID 19 (T): CB 68.196 68.196 69.770 -1.574 RESID 19 (T): H 7.457 7.457 7.408 0.049 RESID 20 (T): N 109.626 109.626 112.359 -2.733 RESID 20 (T): HA 4.633 4.633 4.883 -0.250 RESID 20 (T): H 8.188 8.188 8.155 0.033 RESID 21 (F): N 118.935 118.935 121.709 -2.774 RESID 21 (F): HA 4.238 4.238 4.060 0.178 RESID 21 (F): CA 60.267 60.267 62.047 -1.780 RESID 21 (F): CB 37.796 37.796 38.592 -0.796 RESID 21 (F): H 8.714 8.714 8.981 -0.267 RESID 22 (K): N 116.962 116.962 118.968 -2.006 RESID 22 (K): HA 3.881 3.881 4.010 -0.129 RESID 22 (K): CA 59.589 59.589 59.556 0.033 RESID 22 (K): CB 32.513 32.513 31.595 0.918 RESID 22 (K): H 8.234 8.234 8.385 -0.151 RESID 23 (Q): N 121.042 121.042 119.327 1.715 RESID 23 (Q): HA 3.975 3.975 4.120 -0.145 RESID 23 (Q): CA 58.974 58.974 58.528 0.446 RESID 23 (Q): CB 27.940 27.940 28.384 -0.444 RESID 23 (Q): H 7.859 7.859 7.432 0.427 RESID 24 (I): N 118.125 118.125 119.876 -1.751 RESID 24 (I): HA 2.842 2.842 2.819 0.023 RESID 24 (I): CA 65.094 65.094 64.653 0.441 RESID 24 (I): CB 37.778 37.778 36.902 0.876 RESID 24 (I): H 7.871 7.871 8.212 -0.341 RESID 25 (A): N 125.380 125.380 123.315 2.065 RESID 25 (A): HA 3.855 3.855 3.974 -0.119 RESID 25 (A): CA 55.982 55.982 54.806 1.177 RESID 25 (A): CB 19.314 19.314 18.568 0.746 RESID 25 (A): H 8.452 8.452 8.037 0.415 RESID 26 (L): N 119.285 119.285 118.739 0.546 RESID 26 (L): HA 4.041 4.041 3.967 0.074 RESID 26 (L): CA 57.976 57.976 57.906 0.071 RESID 26 (L): CB 42.337 42.337 41.830 0.507 RESID 26 (L): H 7.936 7.936 8.169 -0.233 RESID 27 (E): N 115.748 115.748 118.161 -2.413 RESID 27 (E): HA 4.209 4.209 4.242 -0.033 RESID 27 (E): CA 58.243 58.243 58.567 -0.324 RESID 27 (E): CB 30.836 30.836 30.026 0.809 RESID 27 (E): H 8.050 8.050 8.360 -0.310 RESID 28 (S): N 113.421 113.421 113.282 0.139 RESID 28 (S): HA 4.597 4.597 4.277 0.320 RESID 28 (S): CB 65.743 65.743 64.589 1.154 RESID 28 (S): H 8.476 8.476 8.214 0.262 RESID 29 (G): N 112.001 112.001 110.750 1.251 RESID 29 (G): CA 45.893 45.893 45.231 0.662 RESID 29 (G): H 8.074 8.074 8.014 0.060 RESID 30 (L): N 120.750 120.750 119.972 0.778 RESID 30 (L): HA 4.609 4.609 4.479 0.130 RESID 30 (L): CB 44.177 44.177 43.172 1.005 RESID 30 (L): H 7.545 7.545 7.495 0.050 RESID 31 (S): N 113.993 113.993 114.730 -0.737 RESID 31 (S): HA 4.568 4.568 4.547 0.021 RESID 31 (S): CB 64.928 64.928 64.054 0.874 RESID 31 (S): H 8.326 8.326 8.252 0.074 RESID 32 (T): HA 3.606 3.606 4.104 -0.498 RESID 32 (T): CA 66.547 66.547 64.506 2.041 RESID 32 (T): CB 67.740 67.740 68.543 -0.803 RESID 33 (G): CA 46.761 46.761 46.185 0.576 RESID 33 (G): H 7.877 7.877 7.754 0.123 RESID 34 (T): N 121.948 121.948 119.750 2.198 RESID 34 (T): HA 3.737 3.737 4.143 -0.406 RESID 34 (T): CA 66.578 66.578 67.271 -0.693 RESID 34 (T): CB 67.956 67.956 68.646 -0.690 RESID 34 (T): H 7.877 7.877 7.535 0.342 RESID 35 (I): N 120.301 120.301 120.628 -0.327 RESID 35 (I): HA 3.199 3.199 3.571 -0.372 RESID 35 (I): CA 65.514 65.514 65.676 -0.162 RESID 35 (I): CB 37.869 37.869 37.673 0.196 RESID 35 (I): H 7.750 7.750 7.852 -0.102 RESID 36 (S): N 113.120 113.120 115.440 -2.320 RESID 36 (S): HA 3.535 3.535 4.280 -0.745 RESID 36 (S): CA 61.365 61.365 62.350 -0.985 RESID 36 (S): CB 62.114 62.114 62.596 -0.482 RESID 36 (S): H 8.322 8.322 7.970 0.352 RESID 37 (S): N 116.941 116.941 119.149 -2.208 RESID 37 (S): HA 4.196 4.196 4.193 0.003 RESID 37 (S): CA 61.201 61.201 61.451 -0.250 RESID 37 (S): CB 63.821 63.821 63.109 0.711 RESID 37 (S): H 8.096 8.096 7.963 0.133 RESID 38 (F): N 123.225 123.225 123.802 -0.577 RESID 38 (F): HA 4.354 4.354 4.257 0.097 RESID 38 (F): CA 61.899 61.899 61.724 0.175 RESID 38 (F): CB 39.310 39.310 39.222 0.088 RESID 38 (F): H 8.541 8.541 8.591 -0.050 RESID 39 (I): N 121.189 121.189 119.253 1.936 RESID 39 (I): HA 3.430 3.430 3.540 -0.110 RESID 39 (I): CA 65.804 65.804 65.331 0.473 RESID 39 (I): CB 37.858 37.858 37.703 0.155 RESID 39 (I): H 8.619 8.619 8.963 -0.344 RESID 40 (N): N 115.447 115.447 115.972 -0.525 RESID 40 (N): HA 4.648 4.648 4.500 0.148 RESID 40 (N): CB 39.243 39.243 38.751 0.492 RESID 40 (N): H 7.547 7.547 7.834 -0.287 RESID 41 (D): N 119.335 119.335 116.379 2.956 RESID 41 (D): HA 4.393 4.393 4.265 0.128 RESID 41 (D): CA 54.531 54.531 55.623 -1.092 RESID 41 (D): CB 39.581 39.581 40.058 -0.477 RESID 41 (D): H 7.933 7.933 7.843 0.090 RESID 42 (K): N 117.025 117.025 116.437 0.588 RESID 42 (K): HA 4.520 4.520 4.312 0.208 RESID 42 (K): CB 33.693 33.693 32.500 1.193 RESID 42 (K): H 8.418 8.418 7.857 0.561 RESID 43 (Y): N 122.804 122.804 119.902 2.902 RESID 43 (Y): HA 4.663 4.663 4.468 0.195 RESID 43 (Y): CB 38.132 38.132 39.841 -1.709 RESID 43 (Y): H 8.437 8.437 7.773 0.664 RESID 44 (N): CB 38.647 38.647 40.136 -1.489 RESID 45 (G): CA 45.034 45.034 46.156 -1.122 RESID 46 (D): CB 40.065 40.065 42.057 -1.992 RESID 47 (N): HA 4.520 4.520 4.672 -0.152 RESID 47 (N): CA 54.705 54.705 56.983 -2.278 RESID 47 (N): CB 40.262 40.262 38.082 2.180 RESID 47 (N): H 8.291 8.291 8.937 -0.646 RESID 48 (E): N 121.849 121.849 120.674 1.175 RESID 48 (E): HA 4.127 4.127 4.007 0.120 RESID 48 (E): CA 60.052 60.052 59.892 0.160 RESID 48 (E): CB 29.155 29.155 29.657 -0.502 RESID 48 (E): H 8.695 8.695 8.684 0.011 RESID 49 (R): N 120.467 120.467 119.556 0.911 RESID 49 (R): HA 4.105 4.105 4.059 0.046 RESID 49 (R): CA 59.130 59.130 58.819 0.312 RESID 49 (R): CB 30.078 30.078 29.188 0.890 RESID 49 (R): H 7.958 7.958 7.646 0.312 RESID 50 (V): N 119.496 119.496 118.827 0.669 RESID 50 (V): HA 3.362 3.362 3.429 -0.067 RESID 50 (V): CA 67.008 67.008 66.353 0.655 RESID 50 (V): CB 31.759 31.759 30.847 0.912 RESID 50 (V): H 7.767 7.767 8.418 -0.651 RESID 51 (S): N 114.856 114.856 115.807 -0.951 RESID 51 (S): HA 3.665 3.665 3.640 0.025 RESID 51 (S): CA 62.288 62.288 61.840 0.448 RESID 51 (S): CB 62.823 62.823 62.809 0.014 RESID 51 (S): H 8.296 8.296 8.468 -0.172 RESID 52 (Q): N 120.482 120.482 120.100 0.382 RESID 52 (Q): HA 4.167 4.167 3.996 0.171 RESID 52 (Q): CA 59.179 59.179 58.758 0.421 RESID 52 (Q): CB 28.441 28.441 28.030 0.411 RESID 52 (Q): H 8.012 8.012 8.492 -0.480 RESID 53 (T): N 117.745 117.745 117.575 0.170 RESID 53 (T): HA 3.981 3.981 4.109 -0.128 RESID 53 (T): CA 67.070 67.070 66.338 0.732 RESID 53 (T): CB 68.860 68.860 68.573 0.287 RESID 53 (T): H 7.960 7.960 7.671 0.289 RESID 54 (L): N 122.166 122.166 122.256 -0.090 RESID 54 (L): HA 4.334 4.334 3.891 0.443 RESID 54 (L): CA 57.483 57.483 58.223 -0.740 RESID 54 (L): CB 41.080 41.080 41.150 -0.070 RESID 54 (L): H 8.376 8.376 8.147 0.229 RESID 55 (Q): N 122.381 122.381 118.393 3.988 RESID 55 (Q): HA 4.060 4.060 3.886 0.174 RESID 55 (Q): CA 59.427 59.427 59.822 -0.395 RESID 55 (Q): CB 27.548 27.548 28.422 -0.874 RESID 55 (Q): H 9.086 9.086 8.679 0.407 RESID 56 (R): N 117.595 117.595 119.058 -1.463 RESID 56 (R): HA 4.179 4.179 4.039 0.140 RESID 56 (R): CA 57.448 57.448 59.434 -1.986 RESID 56 (R): CB 30.192 30.192 30.072 0.120 RESID 56 (R): H 7.690 7.690 7.574 0.116 RESID 57 (W): N 120.743 120.743 122.106 -1.363 RESID 57 (W): HA 4.096 4.096 4.342 -0.246 RESID 57 (W): CA 58.856 58.856 61.305 -2.449 RESID 57 (W): CB 28.557 28.557 29.253 -0.696 RESID 57 (W): H 7.754 7.754 7.647 0.107 RESID 58 (L): N 121.472 121.472 119.226 2.246 RESID 58 (L): HA 3.680 3.680 3.553 0.127 RESID 58 (L): CA 58.178 58.178 58.235 -0.057 RESID 58 (L): CB 42.947 42.947 41.735 1.212 RESID 58 (L): H 8.699 8.699 8.920 -0.221 RESID 59 (E): N 117.216 117.216 118.357 -1.141 RESID 59 (E): HA 3.957 3.957 3.933 0.024 RESID 59 (E): CA 58.835 58.835 59.470 -0.635 RESID 59 (E): CB 29.824 29.824 29.667 0.157 RESID 59 (E): H 8.301 8.301 8.054 0.247 RESID 60 (K): N 118.414 118.414 117.508 0.906 RESID 60 (K): HA 4.023 4.023 4.047 -0.024 RESID 60 (K): CA 57.884 57.884 58.465 -0.581 RESID 60 (K): CB 32.425 32.425 32.461 -0.036 RESID 60 (K): H 7.499 7.499 7.633 -0.134 RESID 61 (Y): N 120.082 120.082 121.134 -1.052 RESID 61 (Y): HA 3.749 3.749 3.996 -0.247 RESID 61 (Y): CA 59.050 59.050 61.016 -1.966 RESID 61 (Y): CB 38.630 38.630 38.343 0.287 RESID 61 (Y): H 7.852 7.852 8.177 -0.325 RESID 62 (H): N 117.180 117.180 115.584 1.596 RESID 62 (H): HA 4.502 4.502 4.390 0.112 RESID 62 (H): CA 55.698 55.698 55.961 -0.263 RESID 62 (H): CB 30.235 30.235 30.123 0.112 RESID 62 (H): H 7.600 7.600 8.087 -0.487 N HA C CA CB H RESID 1 (M): 4.460 -0.285 ----- ----- -2.048 0.068 RESID 2 (N): 2.618 -0.265 ----- ----- -2.307 -0.330 RESID 3 (I): 2.588 0.059 ----- 1.087 0.793 0.128 RESID 4 (S): 0.796 0.128 ----- -0.514 -0.677 -0.331 RESID 5 (D): 0.479 0.168 ----- ----- 0.200 0.160 RESID 6 (I): 3.375 0.089 ----- -0.835 0.393 0.162 RESID 7 (R): -1.350 -0.334 ----- 0.306 0.623 -0.338 RESID 8 (A): -1.980 -0.121 ----- 1.128 0.441 0.200 RESID 9 (G): 0.828 ----- ----- 1.202 ----- 0.790 RESID 10 (L): -1.382 0.153 ----- 0.348 1.290 0.256 RESID 11 (R): -0.265 -0.217 ----- 0.881 0.985 0.108 RESID 12 (T): -3.754 -0.089 ----- 0.080 0.953 0.440 RESID 13 (L): -1.279 -0.023 ----- -0.175 1.999 -0.470 RESID 14 (V): 3.316 -0.346 ----- 0.331 0.162 0.099 RESID 15 (E): 1.486 -0.118 ----- -1.423 -0.236 0.203 RESID 16 (N): -0.186 -0.044 ----- ----- -0.662 -0.071 RESID 17 (E): -2.216 0.087 ----- -0.136 1.647 0.145 RESID 18 (E): 1.226 0.080 ----- -0.464 -0.073 -0.030 RESID 19 (T): -0.983 -0.062 ----- ----- -1.574 0.049 RESID 20 (T): -2.733 -0.250 ----- ----- ----- 0.033 RESID 21 (F): -2.774 0.178 ----- -1.780 -0.796 -0.267 RESID 22 (K): -2.006 -0.129 ----- 0.033 0.918 -0.151 RESID 23 (Q): 1.715 -0.145 ----- 0.446 -0.444 0.427 RESID 24 (I): -1.751 0.023 ----- 0.441 0.876 -0.341 RESID 25 (A): 2.065 -0.119 ----- 1.177 0.746 0.415 RESID 26 (L): 0.546 0.074 ----- 0.071 0.507 -0.233 RESID 27 (E): -2.413 -0.033 ----- -0.324 0.809 -0.310 RESID 28 (S): 0.139 0.320 ----- ----- 1.154 0.262 RESID 29 (G): 1.251 ----- ----- 0.662 ----- 0.060 RESID 30 (L): 0.778 0.130 ----- ----- 1.005 0.050 RESID 31 (S): -0.737 0.021 ----- ----- 0.874 0.074 RESID 32 (T): ----- -0.498 ----- 2.041 -0.803 ----- RESID 33 (G): ----- ----- ----- 0.576 ----- 0.123 RESID 34 (T): 2.198 -0.406 ----- -0.693 -0.690 0.342 RESID 35 (I): -0.327 -0.372 ----- -0.162 0.196 -0.102 RESID 36 (S): -2.320 -0.745 ----- -0.985 -0.482 0.352 RESID 37 (S): -2.208 0.003 ----- -0.250 0.711 0.133 RESID 38 (F): -0.577 0.097 ----- 0.175 0.088 -0.050 RESID 39 (I): 1.936 -0.110 ----- 0.473 0.155 -0.344 RESID 40 (N): -0.525 0.148 ----- ----- 0.492 -0.287 RESID 41 (D): 2.956 0.128 ----- -1.092 -0.477 0.090 RESID 42 (K): 0.588 0.208 ----- ----- 1.193 0.561 RESID 43 (Y): 2.902 0.195 ----- ----- -1.709 0.664 RESID 44 (N): ----- ----- ----- ----- -1.489 ----- RESID 45 (G): ----- ----- ----- -1.122 ----- ----- RESID 46 (D): ----- ----- ----- ----- -1.992 ----- RESID 47 (N): ----- -0.152 ----- -2.278 2.180 -0.646 RESID 48 (E): 1.175 0.120 ----- 0.160 -0.502 0.011 RESID 49 (R): 0.911 0.046 ----- 0.312 0.890 0.312 RESID 50 (V): 0.669 -0.067 ----- 0.655 0.912 -0.651 RESID 51 (S): -0.951 0.025 ----- 0.448 0.014 -0.172 RESID 52 (Q): 0.382 0.171 ----- 0.421 0.411 -0.480 RESID 53 (T): 0.170 -0.128 ----- 0.732 0.287 0.289 RESID 54 (L): -0.090 0.443 ----- -0.740 -0.070 0.229 RESID 55 (Q): 3.988 0.174 ----- -0.395 -0.874 0.407 RESID 56 (R): -1.463 0.140 ----- -1.986 0.120 0.116 RESID 57 (W): -1.363 -0.246 ----- -2.449 -0.696 0.107 RESID 58 (L): 2.246 0.127 ----- -0.057 1.212 -0.221 RESID 59 (E): -1.141 0.024 ----- -0.635 0.157 0.247 RESID 60 (K): 0.906 -0.024 ----- -0.581 -0.036 -0.134 RESID 61 (Y): -1.052 -0.247 ----- -1.966 0.287 -0.325 RESID 62 (H): 1.596 0.112 ----- -0.263 0.112 -0.487 DATA CS_STAT_INFO N RMS: 1.891 ppm Count: 56 Average Difference: -0.223 +/- 1.895 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 65 Average Difference: 0.022 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 49 Average Difference: 0.134 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 58 Average Difference: -0.121 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 58 Average Difference: -0.023 +/- 0.315 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.543 0.013 RESID 0 (P): CA 63.199 63.199 63.011 0.188 RESID 0 (P): CB 32.310 32.310 32.291 0.019 RESID 1 (M): N 122.140 122.140 121.332 0.808 RESID 1 (M): HA 4.507 4.507 4.670 -0.163 RESID 1 (M): CB 34.854 34.854 35.190 -0.336 RESID 1 (M): H 8.665 8.665 8.305 0.360 RESID 2 (N): N 121.514 121.514 122.628 -1.114 RESID 2 (N): HA 4.807 4.807 4.706 0.101 RESID 2 (N): CB 39.205 39.205 39.958 -0.753 RESID 2 (N): H 8.927 8.927 8.743 0.184 RESID 3 (I): N 123.748 123.748 122.113 1.635 RESID 3 (I): HA 3.959 3.959 3.783 0.176 RESID 3 (I): CA 65.293 65.293 64.920 0.373 RESID 3 (I): CB 38.104 38.104 37.657 0.447 RESID 3 (I): H 8.721 8.721 8.610 0.111 RESID 4 (S): N 115.783 115.783 114.712 1.071 RESID 4 (S): HA 4.147 4.147 4.064 0.083 RESID 4 (S): CA 61.528 61.528 61.734 -0.206 RESID 4 (S): CB 62.284 62.284 62.263 0.021 RESID 4 (S): H 8.386 8.386 8.481 -0.095 RESID 5 (D): N 122.493 122.493 122.281 0.212 RESID 5 (D): HA 4.623 4.623 4.449 0.174 RESID 5 (D): CB 40.842 40.842 41.050 -0.208 RESID 5 (D): H 7.855 7.855 7.822 0.033 RESID 6 (I): N 123.982 123.982 120.228 3.754 RESID 6 (I): HA 3.797 3.797 3.760 0.037 RESID 6 (I): CA 64.772 64.772 65.744 -0.972 RESID 6 (I): CB 38.324 38.324 38.066 0.258 RESID 6 (I): H 8.048 8.048 7.866 0.182 RESID 7 (R): N 118.105 118.105 119.234 -1.129 RESID 7 (R): HA 3.817 3.817 4.221 -0.404 RESID 7 (R): CA 59.732 59.732 59.271 0.461 RESID 7 (R): CB 30.047 30.047 29.497 0.550 RESID 7 (R): H 8.285 8.285 8.397 -0.112 RESID 8 (A): N 118.807 118.807 122.075 -3.268 RESID 8 (A): HA 4.123 4.123 4.099 0.024 RESID 8 (A): CA 55.093 55.093 54.942 0.151 RESID 8 (A): CB 18.553 18.553 18.057 0.496 RESID 8 (A): H 8.093 8.093 7.927 0.166 RESID 9 (G): N 107.079 107.079 106.324 0.755 RESID 9 (G): CA 47.084 47.084 46.939 0.145 RESID 9 (G): H 8.358 8.358 7.929 0.429 RESID 10 (L): N 121.077 121.077 122.610 -1.533 RESID 10 (L): HA 4.130 4.130 3.978 0.151 RESID 10 (L): CA 57.979 57.979 57.484 0.495 RESID 10 (L): CB 42.652 42.652 41.422 1.230 RESID 10 (L): H 8.116 8.116 7.405 0.711 RESID 11 (R): N 118.227 118.227 118.705 -0.478 RESID 11 (R): HA 3.803 3.803 3.941 -0.138 RESID 11 (R): CA 60.425 60.425 59.885 0.540 RESID 11 (R): CB 30.321 30.321 29.870 0.451 RESID 11 (R): H 8.472 8.472 7.647 0.825 RESID 12 (T): N 114.121 114.121 116.879 -2.758 RESID 12 (T): HA 3.965 3.965 4.012 -0.047 RESID 12 (T): CA 66.730 66.730 66.727 0.003 RESID 12 (T): CB 69.178 69.178 68.317 0.861 RESID 12 (T): H 8.180 8.180 7.621 0.559 RESID 13 (L): N 119.606 119.606 120.915 -1.309 RESID 13 (L): HA 4.100 4.100 4.130 -0.030 RESID 13 (L): CA 58.068 58.068 58.206 -0.138 RESID 13 (L): CB 43.019 43.019 41.288 1.731 RESID 13 (L): H 7.156 7.156 7.833 -0.677 RESID 14 (V): N 117.777 117.777 114.133 3.644 RESID 14 (V): HA 3.808 3.808 3.890 -0.082 RESID 14 (V): CA 65.464 65.464 65.124 0.340 RESID 14 (V): CB 31.895 31.895 31.620 0.275 RESID 14 (V): H 7.785 7.785 7.937 -0.152 RESID 15 (E): N 123.041 123.041 122.125 0.916 RESID 15 (E): HA 4.069 4.069 4.093 -0.024 RESID 15 (E): CA 57.624 57.624 59.267 -1.643 RESID 15 (E): CB 29.196 29.196 29.334 -0.138 RESID 15 (E): H 8.961 8.961 8.594 0.367 RESID 16 (N): N 114.935 114.935 114.734 0.201 RESID 16 (N): HA 4.827 4.827 4.851 -0.024 RESID 16 (N): CB 38.526 38.526 38.954 -0.428 RESID 16 (N): H 7.863 7.863 7.756 0.107 RESID 17 (E): N 113.841 113.841 115.162 -1.321 RESID 17 (E): HA 4.070 4.070 3.991 0.079 RESID 17 (E): CA 57.624 57.624 57.930 -0.306 RESID 17 (E): CB 29.144 29.144 27.523 1.621 RESID 17 (E): H 8.008 8.008 8.016 -0.008 RESID 18 (E): N 117.787 117.787 116.556 1.231 RESID 18 (E): HA 4.310 4.310 4.147 0.163 RESID 18 (E): CA 58.253 58.253 58.776 -0.523 RESID 18 (E): CB 30.377 30.377 30.081 0.297 RESID 18 (E): H 8.517 8.517 8.027 0.490 RESID 19 (T): N 110.292 110.292 111.020 -0.728 RESID 19 (T): HA 4.562 4.562 4.566 -0.004 RESID 19 (T): CB 68.196 68.196 70.731 -2.535 RESID 19 (T): H 7.457 7.457 7.399 0.058 RESID 20 (T): N 109.626 109.626 118.239 -8.613 RESID 20 (T): HA 4.633 4.633 4.756 -0.123 RESID 20 (T): H 8.188 8.188 8.318 -0.130 RESID 21 (F): N 118.935 118.935 123.116 -4.181 RESID 21 (F): HA 4.238 4.238 4.028 0.210 RESID 21 (F): CA 60.267 60.267 62.019 -1.752 RESID 21 (F): CB 37.796 37.796 38.607 -0.811 RESID 21 (F): H 8.714 8.714 8.705 0.009 RESID 22 (K): N 116.962 116.962 119.450 -2.488 RESID 22 (K): HA 3.881 3.881 3.985 -0.104 RESID 22 (K): CA 59.589 59.589 59.599 -0.010 RESID 22 (K): CB 32.513 32.513 31.940 0.573 RESID 22 (K): H 8.234 8.234 8.402 -0.168 RESID 23 (Q): N 121.042 121.042 119.197 1.845 RESID 23 (Q): HA 3.975 3.975 4.088 -0.113 RESID 23 (Q): CA 58.974 58.974 58.378 0.596 RESID 23 (Q): CB 27.940 27.940 28.109 -0.169 RESID 23 (Q): H 7.859 7.859 7.678 0.181 RESID 24 (I): N 118.125 118.125 119.970 -1.845 RESID 24 (I): HA 2.842 2.842 2.857 -0.015 RESID 24 (I): CA 65.094 65.094 64.548 0.546 RESID 24 (I): CB 37.778 37.778 36.909 0.869 RESID 24 (I): H 7.871 7.871 7.760 0.111 RESID 25 (A): N 125.380 125.380 123.356 2.024 RESID 25 (A): HA 3.855 3.855 3.977 -0.122 RESID 25 (A): CA 55.982 55.982 54.795 1.187 RESID 25 (A): CB 19.314 19.314 18.490 0.824 RESID 25 (A): H 8.452 8.452 8.262 0.190 RESID 26 (L): N 119.285 119.285 119.367 -0.082 RESID 26 (L): HA 4.041 4.041 3.923 0.118 RESID 26 (L): CA 57.976 57.976 58.117 -0.141 RESID 26 (L): CB 42.337 42.337 41.839 0.498 RESID 26 (L): H 7.936 7.936 8.045 -0.109 RESID 27 (E): N 115.748 115.748 117.096 -1.348 RESID 27 (E): HA 4.209 4.209 4.200 0.009 RESID 27 (E): CA 58.243 58.243 58.640 -0.397 RESID 27 (E): CB 30.836 30.836 30.125 0.711 RESID 27 (E): H 8.050 8.050 8.085 -0.035 RESID 28 (S): N 113.421 113.421 111.979 1.442 RESID 28 (S): HA 4.597 4.597 4.258 0.339 RESID 28 (S): CB 65.743 65.743 64.367 1.376 RESID 28 (S): H 8.476 8.476 8.003 0.473 RESID 29 (G): N 112.001 112.001 110.732 1.269 RESID 29 (G): CA 45.893 45.893 45.077 0.817 RESID 29 (G): H 8.074 8.074 7.890 0.184 RESID 30 (L): N 120.750 120.750 120.387 0.363 RESID 30 (L): HA 4.609 4.609 4.401 0.208 RESID 30 (L): CB 44.177 44.177 42.846 1.331 RESID 30 (L): H 7.545 7.545 7.461 0.084 RESID 31 (S): N 113.993 113.993 113.862 0.131 RESID 31 (S): HA 4.568 4.568 4.605 -0.037 RESID 31 (S): CB 64.928 64.928 64.428 0.500 RESID 31 (S): H 8.326 8.326 8.196 0.130 RESID 32 (T): HA 3.606 3.606 4.018 -0.412 RESID 32 (T): CA 66.547 66.547 66.566 -0.019 RESID 32 (T): CB 67.740 67.740 68.670 -0.930 RESID 33 (G): CA 46.761 46.761 47.588 -0.827 RESID 33 (G): H 7.877 7.877 8.254 -0.377 RESID 34 (T): N 121.948 121.948 120.033 1.915 RESID 34 (T): HA 3.737 3.737 4.136 -0.399 RESID 34 (T): CA 66.578 66.578 66.542 0.036 RESID 34 (T): CB 67.956 67.956 68.650 -0.694 RESID 34 (T): H 7.877 7.877 8.025 -0.148 RESID 35 (I): N 120.301 120.301 121.638 -1.337 RESID 35 (I): HA 3.199 3.199 3.590 -0.391 RESID 35 (I): CA 65.514 65.514 65.870 -0.356 RESID 35 (I): CB 37.869 37.869 37.705 0.164 RESID 35 (I): H 7.750 7.750 7.948 -0.198 RESID 36 (S): N 113.120 113.120 116.103 -2.983 RESID 36 (S): HA 3.535 3.535 4.331 -0.796 RESID 36 (S): CA 61.365 61.365 62.093 -0.728 RESID 36 (S): CB 62.114 62.114 62.428 -0.314 RESID 36 (S): H 8.322 8.322 8.046 0.276 RESID 37 (S): N 116.941 116.941 118.695 -1.754 RESID 37 (S): HA 4.196 4.196 4.268 -0.072 RESID 37 (S): CA 61.201 61.201 61.458 -0.257 RESID 37 (S): CB 63.821 63.821 62.870 0.951 RESID 37 (S): H 8.096 8.096 8.466 -0.370 RESID 38 (F): N 123.225 123.225 124.326 -1.101 RESID 38 (F): HA 4.354 4.354 4.296 0.058 RESID 38 (F): CA 61.899 61.899 61.931 -0.032 RESID 38 (F): CB 39.310 39.310 39.167 0.143 RESID 38 (F): H 8.541 8.541 8.466 0.075 RESID 39 (I): N 121.189 121.189 119.342 1.847 RESID 39 (I): HA 3.430 3.430 3.608 -0.178 RESID 39 (I): CA 65.804 65.804 64.910 0.894 RESID 39 (I): CB 37.858 37.858 37.898 -0.040 RESID 39 (I): H 8.619 8.619 8.429 0.190 RESID 40 (N): N 115.447 115.447 116.299 -0.852 RESID 40 (N): HA 4.648 4.648 4.605 0.043 RESID 40 (N): CB 39.243 39.243 38.762 0.481 RESID 40 (N): H 7.547 7.547 8.209 -0.662 RESID 41 (D): N 119.335 119.335 114.786 4.549 RESID 41 (D): HA 4.393 4.393 4.243 0.150 RESID 41 (D): CA 54.531 54.531 55.954 -1.423 RESID 41 (D): CB 39.581 39.581 39.059 0.522 RESID 41 (D): H 7.933 7.933 7.791 0.142 RESID 42 (K): N 117.025 117.025 116.087 0.938 RESID 42 (K): HA 4.520 4.520 4.300 0.220 RESID 42 (K): CB 33.693 33.693 33.012 0.681 RESID 42 (K): H 8.418 8.418 8.171 0.247 RESID 43 (Y): N 122.804 122.804 121.821 0.983 RESID 43 (Y): HA 4.663 4.663 4.279 0.384 RESID 43 (Y): CB 38.132 38.132 39.135 -1.003 RESID 43 (Y): H 8.437 8.437 7.696 0.741 RESID 44 (N): CB 38.647 38.647 41.301 -2.654 RESID 45 (G): CA 45.034 45.034 44.635 0.399 RESID 46 (D): CB 40.065 40.065 39.639 0.425 RESID 47 (N): HA 4.520 4.520 4.664 -0.144 RESID 47 (N): CA 54.705 54.705 55.752 -1.047 RESID 47 (N): CB 40.262 40.262 38.489 1.773 RESID 47 (N): H 8.291 8.291 8.918 -0.627 RESID 48 (E): N 121.849 121.849 120.816 1.033 RESID 48 (E): HA 4.127 4.127 4.085 0.042 RESID 48 (E): CA 60.052 60.052 59.701 0.351 RESID 48 (E): CB 29.155 29.155 29.525 -0.370 RESID 48 (E): H 8.695 8.695 8.965 -0.270 RESID 49 (R): N 120.467 120.467 119.737 0.730 RESID 49 (R): HA 4.105 4.105 4.078 0.027 RESID 49 (R): CA 59.130 59.130 59.291 -0.161 RESID 49 (R): CB 30.078 30.078 30.188 -0.110 RESID 49 (R): H 7.958 7.958 7.691 0.267 RESID 50 (V): N 119.496 119.496 118.486 1.010 RESID 50 (V): HA 3.362 3.362 3.364 -0.002 RESID 50 (V): CA 67.008 67.008 66.042 0.966 RESID 50 (V): CB 31.759 31.759 31.249 0.510 RESID 50 (V): H 7.767 7.767 7.447 0.320 RESID 51 (S): N 114.856 114.856 115.505 -0.649 RESID 51 (S): HA 3.665 3.665 3.866 -0.201 RESID 51 (S): CA 62.288 62.288 61.904 0.384 RESID 51 (S): CB 62.823 62.823 62.920 -0.097 RESID 51 (S): H 8.296 8.296 8.407 -0.111 RESID 52 (Q): N 120.482 120.482 120.986 -0.504 RESID 52 (Q): HA 4.167 4.167 4.051 0.116 RESID 52 (Q): CA 59.179 59.179 58.892 0.287 RESID 52 (Q): CB 28.441 28.441 28.262 0.180 RESID 52 (Q): H 8.012 8.012 8.472 -0.460 RESID 53 (T): N 117.745 117.745 117.086 0.659 RESID 53 (T): HA 3.981 3.981 4.032 -0.051 RESID 53 (T): CA 67.070 67.070 66.735 0.335 RESID 53 (T): CB 68.860 68.860 68.698 0.162 RESID 53 (T): H 7.960 7.960 7.800 0.160 RESID 54 (L): N 122.166 122.166 121.712 0.454 RESID 54 (L): HA 4.334 4.334 3.945 0.389 RESID 54 (L): CA 57.483 57.483 58.098 -0.615 RESID 54 (L): CB 41.080 41.080 41.311 -0.231 RESID 54 (L): H 8.376 8.376 7.830 0.546 RESID 55 (Q): N 122.381 122.381 118.812 3.569 RESID 55 (Q): HA 4.060 4.060 3.915 0.145 RESID 55 (Q): CA 59.427 59.427 59.866 -0.439 RESID 55 (Q): CB 27.548 27.548 28.416 -0.868 RESID 55 (Q): H 9.086 9.086 8.561 0.525 RESID 56 (R): N 117.595 117.595 118.535 -0.940 RESID 56 (R): HA 4.179 4.179 4.279 -0.100 RESID 56 (R): CA 57.448 57.448 59.208 -1.760 RESID 56 (R): CB 30.192 30.192 30.139 0.053 RESID 56 (R): H 7.690 7.690 7.612 0.078 RESID 57 (W): N 120.743 120.743 122.076 -1.333 RESID 57 (W): HA 4.096 4.096 4.402 -0.306 RESID 57 (W): CA 58.856 58.856 61.425 -2.569 RESID 57 (W): CB 28.557 28.557 29.223 -0.666 RESID 57 (W): H 7.754 7.754 7.474 0.280 RESID 58 (L): N 121.472 121.472 119.833 1.639 RESID 58 (L): HA 3.680 3.680 3.377 0.303 RESID 58 (L): CA 58.178 58.178 58.463 -0.285 RESID 58 (L): CB 42.947 42.947 41.735 1.212 RESID 58 (L): H 8.699 8.699 8.988 -0.289 RESID 59 (E): N 117.216 117.216 117.393 -0.177 RESID 59 (E): HA 3.957 3.957 3.923 0.034 RESID 59 (E): CA 58.835 58.835 59.589 -0.754 RESID 59 (E): CB 29.824 29.824 29.674 0.149 RESID 59 (E): H 8.301 8.301 8.461 -0.160 RESID 60 (K): N 118.414 118.414 115.717 2.697 RESID 60 (K): HA 4.023 4.023 4.114 -0.091 RESID 60 (K): CA 57.884 57.884 57.911 -0.027 RESID 60 (K): CB 32.425 32.425 32.385 0.040 RESID 60 (K): H 7.499 7.499 7.467 0.032 RESID 61 (Y): N 120.082 120.082 122.122 -2.040 RESID 61 (Y): HA 3.749 3.749 3.865 -0.116 RESID 61 (Y): CA 59.050 59.050 61.245 -2.196 RESID 61 (Y): CB 38.630 38.630 37.973 0.657 RESID 61 (Y): H 7.852 7.852 7.904 -0.052 RESID 62 (H): N 117.180 117.180 114.823 2.357 RESID 62 (H): HA 4.502 4.502 4.486 0.016 RESID 62 (H): CA 55.698 55.698 56.382 -0.684 RESID 62 (H): CB 30.235 30.235 29.357 0.878 RESID 62 (H): H 7.600 7.600 7.954 -0.354 N HA C CA CB H RESID 1 (M): 0.808 -0.163 ----- ----- -0.336 0.360 RESID 2 (N): -1.114 0.101 ----- ----- -0.753 0.184 RESID 3 (I): 1.635 0.176 ----- 0.373 0.447 0.111 RESID 4 (S): 1.071 0.083 ----- -0.206 0.021 -0.095 RESID 5 (D): 0.212 0.174 ----- ----- -0.208 0.033 RESID 6 (I): 3.754 0.037 ----- -0.972 0.258 0.182 RESID 7 (R): -1.129 -0.404 ----- 0.461 0.550 -0.112 RESID 8 (A): -3.268 0.024 ----- 0.151 0.496 0.166 RESID 9 (G): 0.755 ----- ----- 0.145 ----- 0.429 RESID 10 (L): -1.533 0.151 ----- 0.495 1.230 0.711 RESID 11 (R): -0.478 -0.138 ----- 0.540 0.451 0.825 RESID 12 (T): -2.758 -0.047 ----- 0.003 0.861 0.559 RESID 13 (L): -1.309 -0.030 ----- -0.138 1.731 -0.677 RESID 14 (V): 3.644 -0.082 ----- 0.340 0.275 -0.152 RESID 15 (E): 0.916 -0.024 ----- -1.643 -0.138 0.367 RESID 16 (N): 0.201 -0.024 ----- ----- -0.428 0.107 RESID 17 (E): -1.321 0.079 ----- -0.306 1.621 -0.008 RESID 18 (E): 1.231 0.163 ----- -0.523 0.297 0.490 RESID 19 (T): -0.728 -0.004 ----- ----- -2.535 0.058 RESID 20 (T): -8.613 -0.123 ----- ----- ----- -0.130 RESID 21 (F): -4.181 0.210 ----- -1.752 -0.811 0.009 RESID 22 (K): -2.488 -0.104 ----- -0.010 0.573 -0.168 RESID 23 (Q): 1.845 -0.113 ----- 0.596 -0.169 0.181 RESID 24 (I): -1.845 -0.015 ----- 0.546 0.869 0.111 RESID 25 (A): 2.024 -0.122 ----- 1.187 0.824 0.190 RESID 26 (L): -0.082 0.118 ----- -0.141 0.498 -0.109 RESID 27 (E): -1.348 0.009 ----- -0.397 0.711 -0.035 RESID 28 (S): 1.442 0.339 ----- ----- 1.376 0.473 RESID 29 (G): 1.269 ----- ----- 0.817 ----- 0.184 RESID 30 (L): 0.363 0.208 ----- ----- 1.331 0.084 RESID 31 (S): 0.131 -0.037 ----- ----- 0.500 0.130 RESID 32 (T): ----- -0.412 ----- -0.019 -0.930 ----- RESID 33 (G): ----- ----- ----- -0.827 ----- -0.377 RESID 34 (T): 1.915 -0.399 ----- 0.036 -0.694 -0.148 RESID 35 (I): -1.337 -0.391 ----- -0.356 0.164 -0.198 RESID 36 (S): -2.983 -0.796 ----- -0.728 -0.314 0.276 RESID 37 (S): -1.754 -0.072 ----- -0.257 0.951 -0.370 RESID 38 (F): -1.101 0.058 ----- -0.032 0.143 0.075 RESID 39 (I): 1.847 -0.178 ----- 0.894 -0.040 0.190 RESID 40 (N): -0.852 0.043 ----- ----- 0.481 -0.662 RESID 41 (D): 4.549 0.150 ----- -1.423 0.522 0.142 RESID 42 (K): 0.938 0.220 ----- ----- 0.681 0.247 RESID 43 (Y): 0.983 0.384 ----- ----- -1.003 0.741 RESID 44 (N): ----- ----- ----- ----- -2.654 ----- RESID 45 (G): ----- ----- ----- 0.399 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.425 ----- RESID 47 (N): ----- -0.144 ----- -1.047 1.773 -0.627 RESID 48 (E): 1.033 0.042 ----- 0.351 -0.370 -0.270 RESID 49 (R): 0.730 0.027 ----- -0.161 -0.110 0.267 RESID 50 (V): 1.010 -0.002 ----- 0.966 0.510 0.320 RESID 51 (S): -0.649 -0.201 ----- 0.384 -0.097 -0.111 RESID 52 (Q): -0.504 0.116 ----- 0.287 0.180 -0.460 RESID 53 (T): 0.659 -0.051 ----- 0.335 0.162 0.160 RESID 54 (L): 0.454 0.389 ----- -0.615 -0.231 0.546 RESID 55 (Q): 3.569 0.145 ----- -0.439 -0.868 0.525 RESID 56 (R): -0.940 -0.100 ----- -1.760 0.053 0.078 RESID 57 (W): -1.333 -0.306 ----- -2.569 -0.666 0.280 RESID 58 (L): 1.639 0.303 ----- -0.285 1.212 -0.289 RESID 59 (E): -0.177 0.034 ----- -0.754 0.149 -0.160 RESID 60 (K): 2.697 -0.091 ----- -0.027 0.040 0.032 RESID 61 (Y): -2.040 -0.116 ----- -2.196 0.657 -0.052 RESID 62 (H): 2.357 0.016 ----- -0.684 0.878 -0.354 DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 56 Average Difference: 0.003 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 65 Average Difference: -0.009 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 49 Average Difference: 0.220 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 58 Average Difference: -0.182 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 58 Average Difference: -0.073 +/- 0.331 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.481 0.075 RESID 0 (P): CA 63.199 63.199 62.803 0.396 RESID 0 (P): CB 32.310 32.310 31.326 0.984 RESID 1 (M): N 122.140 122.140 123.694 -1.554 RESID 1 (M): HA 4.507 4.507 4.114 0.393 RESID 1 (M): CB 34.854 34.854 32.932 1.921 RESID 1 (M): H 8.665 8.665 8.070 0.595 RESID 2 (N): N 121.514 121.514 121.707 -0.193 RESID 2 (N): HA 4.807 4.807 4.748 0.059 RESID 2 (N): CB 39.205 39.205 39.676 -0.471 RESID 2 (N): H 8.927 8.927 8.663 0.264 RESID 3 (I): N 123.748 123.748 121.980 1.768 RESID 3 (I): HA 3.959 3.959 3.878 0.081 RESID 3 (I): CA 65.293 65.293 65.526 -0.233 RESID 3 (I): CB 38.104 38.104 38.016 0.088 RESID 3 (I): H 8.721 8.721 8.677 0.044 RESID 4 (S): N 115.783 115.783 115.403 0.380 RESID 4 (S): HA 4.147 4.147 4.035 0.112 RESID 4 (S): CA 61.528 61.528 61.559 -0.031 RESID 4 (S): CB 62.284 62.284 62.441 -0.157 RESID 4 (S): H 8.386 8.386 8.505 -0.119 RESID 5 (D): N 122.493 122.493 121.520 0.973 RESID 5 (D): HA 4.623 4.623 4.390 0.233 RESID 5 (D): CB 40.842 40.842 40.617 0.224 RESID 5 (D): H 7.855 7.855 8.357 -0.502 RESID 6 (I): N 123.982 123.982 119.527 4.455 RESID 6 (I): HA 3.797 3.797 3.726 0.071 RESID 6 (I): CA 64.772 64.772 65.688 -0.916 RESID 6 (I): CB 38.324 38.324 37.984 0.340 RESID 6 (I): H 8.048 8.048 8.475 -0.427 RESID 7 (R): N 118.105 118.105 119.552 -1.447 RESID 7 (R): HA 3.817 3.817 4.139 -0.322 RESID 7 (R): CA 59.732 59.732 59.392 0.340 RESID 7 (R): CB 30.047 30.047 29.477 0.571 RESID 7 (R): H 8.285 8.285 7.835 0.450 RESID 8 (A): N 118.807 118.807 120.311 -1.504 RESID 8 (A): HA 4.123 4.123 4.250 -0.127 RESID 8 (A): CA 55.093 55.093 54.383 0.710 RESID 8 (A): CB 18.553 18.553 18.262 0.291 RESID 8 (A): H 8.093 8.093 8.108 -0.015 RESID 9 (G): N 107.079 107.079 107.017 0.062 RESID 9 (G): CA 47.084 47.084 45.909 1.175 RESID 9 (G): H 8.358 8.358 7.672 0.686 RESID 10 (L): N 121.077 121.077 122.744 -1.667 RESID 10 (L): HA 4.130 4.130 3.993 0.138 RESID 10 (L): CA 57.979 57.979 57.683 0.296 RESID 10 (L): CB 42.652 42.652 41.531 1.121 RESID 10 (L): H 8.116 8.116 7.911 0.205 RESID 11 (R): N 118.227 118.227 117.901 0.326 RESID 11 (R): HA 3.803 3.803 3.955 -0.152 RESID 11 (R): CA 60.425 60.425 59.651 0.774 RESID 11 (R): CB 30.321 30.321 29.064 1.257 RESID 11 (R): H 8.472 8.472 7.851 0.621 RESID 12 (T): N 114.121 114.121 117.146 -3.025 RESID 12 (T): HA 3.965 3.965 4.052 -0.087 RESID 12 (T): CA 66.730 66.730 65.917 0.813 RESID 12 (T): CB 69.178 69.178 68.450 0.728 RESID 12 (T): H 8.180 8.180 7.679 0.501 RESID 13 (L): N 119.606 119.606 120.640 -1.034 RESID 13 (L): HA 4.100 4.100 4.155 -0.055 RESID 13 (L): CA 58.068 58.068 57.762 0.306 RESID 13 (L): CB 43.019 43.019 41.204 1.815 RESID 13 (L): H 7.156 7.156 7.462 -0.306 RESID 14 (V): N 117.777 117.777 114.917 2.860 RESID 14 (V): HA 3.808 3.808 3.715 0.093 RESID 14 (V): CA 65.464 65.464 65.298 0.166 RESID 14 (V): CB 31.895 31.895 31.351 0.544 RESID 14 (V): H 7.785 7.785 7.752 0.033 RESID 15 (E): N 123.041 123.041 120.484 2.557 RESID 15 (E): HA 4.069 4.069 4.128 -0.059 RESID 15 (E): CA 57.624 57.624 58.936 -1.312 RESID 15 (E): CB 29.196 29.196 29.358 -0.162 RESID 15 (E): H 8.961 8.961 8.656 0.305 RESID 16 (N): N 114.935 114.935 115.106 -0.171 RESID 16 (N): HA 4.827 4.827 4.841 -0.014 RESID 16 (N): CB 38.526 38.526 38.958 -0.432 RESID 16 (N): H 7.863 7.863 7.688 0.175 RESID 17 (E): N 113.841 113.841 116.109 -2.268 RESID 17 (E): HA 4.070 4.070 3.977 0.093 RESID 17 (E): CA 57.624 57.624 58.112 -0.488 RESID 17 (E): CB 29.144 29.144 27.727 1.417 RESID 17 (E): H 8.008 8.008 8.197 -0.189 RESID 18 (E): N 117.787 117.787 115.560 2.227 RESID 18 (E): HA 4.310 4.310 4.054 0.256 RESID 18 (E): CA 58.253 58.253 59.018 -0.765 RESID 18 (E): CB 30.377 30.377 30.261 0.117 RESID 18 (E): H 8.517 8.517 7.929 0.588 RESID 19 (T): N 110.292 110.292 111.911 -1.619 RESID 19 (T): HA 4.562 4.562 4.579 -0.017 RESID 19 (T): CB 68.196 68.196 70.374 -2.178 RESID 19 (T): H 7.457 7.457 7.352 0.105 RESID 20 (T): N 109.626 109.626 119.487 -9.861 RESID 20 (T): HA 4.633 4.633 4.565 0.068 RESID 20 (T): H 8.188 8.188 8.310 -0.122 RESID 21 (F): N 118.935 118.935 122.751 -3.816 RESID 21 (F): HA 4.238 4.238 3.987 0.251 RESID 21 (F): CA 60.267 60.267 62.671 -2.404 RESID 21 (F): CB 37.796 37.796 38.396 -0.600 RESID 21 (F): H 8.714 8.714 8.936 -0.222 RESID 22 (K): N 116.962 116.962 117.922 -0.960 RESID 22 (K): HA 3.881 3.881 3.992 -0.111 RESID 22 (K): CA 59.589 59.589 59.590 -0.001 RESID 22 (K): CB 32.513 32.513 31.757 0.756 RESID 22 (K): H 8.234 8.234 8.398 -0.164 RESID 23 (Q): N 121.042 121.042 119.692 1.350 RESID 23 (Q): HA 3.975 3.975 4.154 -0.179 RESID 23 (Q): CA 58.974 58.974 58.412 0.562 RESID 23 (Q): CB 27.940 27.940 28.157 -0.217 RESID 23 (Q): H 7.859 7.859 7.704 0.155 RESID 24 (I): N 118.125 118.125 119.932 -1.807 RESID 24 (I): HA 2.842 2.842 2.890 -0.048 RESID 24 (I): CA 65.094 65.094 65.002 0.092 RESID 24 (I): CB 37.778 37.778 37.012 0.766 RESID 24 (I): H 7.871 7.871 7.763 0.108 RESID 25 (A): N 125.380 125.380 122.768 2.612 RESID 25 (A): HA 3.855 3.855 4.007 -0.152 RESID 25 (A): CA 55.982 55.982 54.719 1.263 RESID 25 (A): CB 19.314 19.314 18.551 0.763 RESID 25 (A): H 8.452 8.452 7.919 0.533 RESID 26 (L): N 119.285 119.285 119.232 0.053 RESID 26 (L): HA 4.041 4.041 3.969 0.072 RESID 26 (L): CA 57.976 57.976 58.056 -0.080 RESID 26 (L): CB 42.337 42.337 41.904 0.433 RESID 26 (L): H 7.936 7.936 7.894 0.042 RESID 27 (E): N 115.748 115.748 116.954 -1.206 RESID 27 (E): HA 4.209 4.209 4.248 -0.039 RESID 27 (E): CA 58.243 58.243 58.521 -0.278 RESID 27 (E): CB 30.836 30.836 30.262 0.574 RESID 27 (E): H 8.050 8.050 8.281 -0.231 RESID 28 (S): N 113.421 113.421 112.041 1.380 RESID 28 (S): HA 4.597 4.597 4.335 0.262 RESID 28 (S): CB 65.743 65.743 64.565 1.178 RESID 28 (S): H 8.476 8.476 8.068 0.408 RESID 29 (G): N 112.001 112.001 110.731 1.270 RESID 29 (G): CA 45.893 45.893 45.409 0.484 RESID 29 (G): H 8.074 8.074 7.969 0.105 RESID 30 (L): N 120.750 120.750 120.492 0.258 RESID 30 (L): HA 4.609 4.609 4.255 0.354 RESID 30 (L): CB 44.177 44.177 42.624 1.553 RESID 30 (L): H 7.545 7.545 7.216 0.329 RESID 31 (S): N 113.993 113.993 113.740 0.253 RESID 31 (S): HA 4.568 4.568 4.684 -0.116 RESID 31 (S): CB 64.928 64.928 64.746 0.182 RESID 31 (S): H 8.326 8.326 8.011 0.315 RESID 32 (T): HA 3.606 3.606 4.099 -0.493 RESID 32 (T): CA 66.547 66.547 65.417 1.130 RESID 32 (T): CB 67.740 67.740 68.625 -0.885 RESID 33 (G): CA 46.761 46.761 46.986 -0.225 RESID 33 (G): H 7.877 7.877 8.609 -0.732 RESID 34 (T): N 121.948 121.948 119.705 2.243 RESID 34 (T): HA 3.737 3.737 3.972 -0.235 RESID 34 (T): CA 66.578 66.578 66.312 0.266 RESID 34 (T): CB 67.956 67.956 68.556 -0.600 RESID 34 (T): H 7.877 7.877 7.389 0.488 RESID 35 (I): N 120.301 120.301 121.649 -1.348 RESID 35 (I): HA 3.199 3.199 3.503 -0.304 RESID 35 (I): CA 65.514 65.514 65.627 -0.114 RESID 35 (I): CB 37.869 37.869 37.573 0.296 RESID 35 (I): H 7.750 7.750 7.390 0.360 RESID 36 (S): N 113.120 113.120 114.587 -1.467 RESID 36 (S): HA 3.535 3.535 4.070 -0.535 RESID 36 (S): CA 61.365 61.365 61.643 -0.278 RESID 36 (S): CB 62.114 62.114 62.814 -0.700 RESID 36 (S): H 8.322 8.322 7.934 0.388 RESID 37 (S): N 116.941 116.941 118.423 -1.482 RESID 37 (S): HA 4.196 4.196 4.203 -0.007 RESID 37 (S): CA 61.201 61.201 61.124 0.077 RESID 37 (S): CB 63.821 63.821 63.321 0.500 RESID 37 (S): H 8.096 8.096 7.800 0.296 RESID 38 (F): N 123.225 123.225 124.207 -0.982 RESID 38 (F): HA 4.354 4.354 4.319 0.035 RESID 38 (F): CA 61.899 61.899 61.803 0.096 RESID 38 (F): CB 39.310 39.310 39.154 0.156 RESID 38 (F): H 8.541 8.541 8.340 0.201 RESID 39 (I): N 121.189 121.189 118.929 2.260 RESID 39 (I): HA 3.430 3.430 3.539 -0.109 RESID 39 (I): CA 65.804 65.804 65.440 0.364 RESID 39 (I): CB 37.858 37.858 37.924 -0.066 RESID 39 (I): H 8.619 8.619 8.569 0.050 RESID 40 (N): N 115.447 115.447 114.737 0.710 RESID 40 (N): HA 4.648 4.648 4.669 -0.021 RESID 40 (N): CB 39.243 39.243 38.645 0.598 RESID 40 (N): H 7.547 7.547 7.595 -0.048 RESID 41 (D): N 119.335 119.335 116.032 3.303 RESID 41 (D): HA 4.393 4.393 4.196 0.197 RESID 41 (D): CA 54.531 54.531 56.123 -1.592 RESID 41 (D): CB 39.581 39.581 39.140 0.441 RESID 41 (D): H 7.933 7.933 8.120 -0.187 RESID 42 (K): N 117.025 117.025 116.394 0.631 RESID 42 (K): HA 4.520 4.520 4.219 0.301 RESID 42 (K): CB 33.693 33.693 32.461 1.232 RESID 42 (K): H 8.418 8.418 7.832 0.586 RESID 43 (Y): N 122.804 122.804 121.177 1.627 RESID 43 (Y): HA 4.663 4.663 4.313 0.350 RESID 43 (Y): CB 38.132 38.132 39.190 -1.058 RESID 43 (Y): H 8.437 8.437 7.725 0.712 RESID 44 (N): CB 38.647 38.647 39.350 -0.703 RESID 45 (G): CA 45.034 45.034 45.434 -0.400 RESID 46 (D): CB 40.065 40.065 39.327 0.738 RESID 47 (N): HA 4.520 4.520 4.728 -0.208 RESID 47 (N): CA 54.705 54.705 56.728 -2.023 RESID 47 (N): CB 40.262 40.262 38.514 1.748 RESID 47 (N): H 8.291 8.291 9.041 -0.750 RESID 48 (E): N 121.849 121.849 119.501 2.348 RESID 48 (E): HA 4.127 4.127 4.145 -0.018 RESID 48 (E): CA 60.052 60.052 59.284 0.768 RESID 48 (E): CB 29.155 29.155 29.135 0.020 RESID 48 (E): H 8.695 8.695 9.065 -0.370 RESID 49 (R): N 120.467 120.467 120.220 0.247 RESID 49 (R): HA 4.105 4.105 4.155 -0.050 RESID 49 (R): CA 59.130 59.130 58.486 0.645 RESID 49 (R): CB 30.078 30.078 29.962 0.116 RESID 49 (R): H 7.958 7.958 7.576 0.382 RESID 50 (V): N 119.496 119.496 119.436 0.060 RESID 50 (V): HA 3.362 3.362 3.417 -0.055 RESID 50 (V): CA 67.008 67.008 66.887 0.121 RESID 50 (V): CB 31.759 31.759 31.138 0.621 RESID 50 (V): H 7.767 7.767 8.027 -0.260 RESID 51 (S): N 114.856 114.856 115.422 -0.566 RESID 51 (S): HA 3.665 3.665 3.693 -0.028 RESID 51 (S): CA 62.288 62.288 62.131 0.157 RESID 51 (S): CB 62.823 62.823 62.365 0.458 RESID 51 (S): H 8.296 8.296 8.398 -0.102 RESID 52 (Q): N 120.482 120.482 120.845 -0.363 RESID 52 (Q): HA 4.167 4.167 4.107 0.060 RESID 52 (Q): CA 59.179 59.179 58.377 0.802 RESID 52 (Q): CB 28.441 28.441 27.903 0.538 RESID 52 (Q): H 8.012 8.012 7.704 0.308 RESID 53 (T): N 117.745 117.745 117.440 0.305 RESID 53 (T): HA 3.981 3.981 4.091 -0.110 RESID 53 (T): CA 67.070 67.070 66.557 0.513 RESID 53 (T): CB 68.860 68.860 68.638 0.222 RESID 53 (T): H 7.960 7.960 7.578 0.382 RESID 54 (L): N 122.166 122.166 122.154 0.012 RESID 54 (L): HA 4.334 4.334 3.840 0.494 RESID 54 (L): CA 57.483 57.483 58.151 -0.668 RESID 54 (L): CB 41.080 41.080 41.217 -0.137 RESID 54 (L): H 8.376 8.376 8.285 0.091 RESID 55 (Q): N 122.381 122.381 118.112 4.269 RESID 55 (Q): HA 4.060 4.060 3.914 0.146 RESID 55 (Q): CA 59.427 59.427 59.792 -0.366 RESID 55 (Q): CB 27.548 27.548 28.278 -0.730 RESID 55 (Q): H 9.086 9.086 8.635 0.451 RESID 56 (R): N 117.595 117.595 119.221 -1.626 RESID 56 (R): HA 4.179 4.179 4.050 0.129 RESID 56 (R): CA 57.448 57.448 59.424 -1.976 RESID 56 (R): CB 30.192 30.192 30.124 0.068 RESID 56 (R): H 7.690 7.690 7.558 0.132 RESID 57 (W): N 120.743 120.743 121.836 -1.093 RESID 57 (W): HA 4.096 4.096 4.408 -0.312 RESID 57 (W): CA 58.856 58.856 61.758 -2.902 RESID 57 (W): CB 28.557 28.557 29.273 -0.716 RESID 57 (W): H 7.754 7.754 7.653 0.101 RESID 58 (L): N 121.472 121.472 119.806 1.666 RESID 58 (L): HA 3.680 3.680 3.722 -0.042 RESID 58 (L): CA 58.178 58.178 58.215 -0.037 RESID 58 (L): CB 42.947 42.947 41.886 1.061 RESID 58 (L): H 8.699 8.699 8.911 -0.212 RESID 59 (E): N 117.216 117.216 119.394 -2.178 RESID 59 (E): HA 3.957 3.957 3.941 0.016 RESID 59 (E): CA 58.835 58.835 59.677 -0.842 RESID 59 (E): CB 29.824 29.824 29.352 0.472 RESID 59 (E): H 8.301 8.301 8.647 -0.346 RESID 60 (K): N 118.414 118.414 117.800 0.614 RESID 60 (K): HA 4.023 4.023 4.031 -0.008 RESID 60 (K): CA 57.884 57.884 58.762 -0.878 RESID 60 (K): CB 32.425 32.425 31.875 0.550 RESID 60 (K): H 7.499 7.499 7.780 -0.281 RESID 61 (Y): N 120.082 120.082 119.314 0.768 RESID 61 (Y): HA 3.749 3.749 3.993 -0.244 RESID 61 (Y): CA 59.050 59.050 60.614 -1.564 RESID 61 (Y): CB 38.630 38.630 38.585 0.045 RESID 61 (Y): H 7.852 7.852 7.601 0.251 RESID 62 (H): N 117.180 117.180 114.232 2.948 RESID 62 (H): HA 4.502 4.502 4.546 -0.044 RESID 62 (H): CA 55.698 55.698 57.244 -1.546 RESID 62 (H): CB 30.235 30.235 30.951 -0.716 RESID 62 (H): H 7.600 7.600 8.308 -0.708 N HA C CA CB H RESID 1 (M): -1.554 0.393 ----- ----- 1.921 0.595 RESID 2 (N): -0.193 0.059 ----- ----- -0.471 0.264 RESID 3 (I): 1.768 0.081 ----- -0.233 0.088 0.044 RESID 4 (S): 0.380 0.112 ----- -0.031 -0.157 -0.119 RESID 5 (D): 0.973 0.233 ----- ----- 0.224 -0.502 RESID 6 (I): 4.455 0.071 ----- -0.916 0.340 -0.427 RESID 7 (R): -1.447 -0.322 ----- 0.340 0.571 0.450 RESID 8 (A): -1.504 -0.127 ----- 0.710 0.291 -0.015 RESID 9 (G): 0.062 ----- ----- 1.175 ----- 0.686 RESID 10 (L): -1.667 0.138 ----- 0.296 1.121 0.205 RESID 11 (R): 0.326 -0.152 ----- 0.774 1.257 0.621 RESID 12 (T): -3.025 -0.087 ----- 0.813 0.728 0.501 RESID 13 (L): -1.034 -0.055 ----- 0.306 1.815 -0.306 RESID 14 (V): 2.860 0.093 ----- 0.166 0.544 0.033 RESID 15 (E): 2.557 -0.059 ----- -1.312 -0.162 0.305 RESID 16 (N): -0.171 -0.014 ----- ----- -0.432 0.175 RESID 17 (E): -2.268 0.093 ----- -0.488 1.417 -0.189 RESID 18 (E): 2.227 0.256 ----- -0.765 0.117 0.588 RESID 19 (T): -1.619 -0.017 ----- ----- -2.178 0.105 RESID 20 (T): -9.861 0.068 ----- ----- ----- -0.122 RESID 21 (F): -3.816 0.251 ----- -2.404 -0.600 -0.222 RESID 22 (K): -0.960 -0.111 ----- -0.001 0.756 -0.164 RESID 23 (Q): 1.350 -0.179 ----- 0.562 -0.217 0.155 RESID 24 (I): -1.807 -0.048 ----- 0.092 0.766 0.108 RESID 25 (A): 2.612 -0.152 ----- 1.263 0.763 0.533 RESID 26 (L): 0.053 0.072 ----- -0.080 0.433 0.042 RESID 27 (E): -1.206 -0.039 ----- -0.278 0.574 -0.231 RESID 28 (S): 1.380 0.262 ----- ----- 1.178 0.408 RESID 29 (G): 1.270 ----- ----- 0.484 ----- 0.105 RESID 30 (L): 0.258 0.354 ----- ----- 1.553 0.329 RESID 31 (S): 0.253 -0.116 ----- ----- 0.182 0.315 RESID 32 (T): ----- -0.493 ----- 1.130 -0.885 ----- RESID 33 (G): ----- ----- ----- -0.225 ----- -0.732 RESID 34 (T): 2.243 -0.235 ----- 0.266 -0.600 0.488 RESID 35 (I): -1.348 -0.304 ----- -0.114 0.296 0.360 RESID 36 (S): -1.467 -0.535 ----- -0.278 -0.700 0.388 RESID 37 (S): -1.482 -0.007 ----- 0.077 0.500 0.296 RESID 38 (F): -0.982 0.035 ----- 0.096 0.156 0.201 RESID 39 (I): 2.260 -0.109 ----- 0.364 -0.066 0.050 RESID 40 (N): 0.710 -0.021 ----- ----- 0.598 -0.048 RESID 41 (D): 3.303 0.197 ----- -1.592 0.441 -0.187 RESID 42 (K): 0.631 0.301 ----- ----- 1.232 0.586 RESID 43 (Y): 1.627 0.350 ----- ----- -1.058 0.712 RESID 44 (N): ----- ----- ----- ----- -0.703 ----- RESID 45 (G): ----- ----- ----- -0.400 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.738 ----- RESID 47 (N): ----- -0.208 ----- -2.023 1.748 -0.750 RESID 48 (E): 2.348 -0.018 ----- 0.768 0.020 -0.370 RESID 49 (R): 0.247 -0.050 ----- 0.645 0.116 0.382 RESID 50 (V): 0.060 -0.055 ----- 0.121 0.621 -0.260 RESID 51 (S): -0.566 -0.028 ----- 0.157 0.458 -0.102 RESID 52 (Q): -0.363 0.060 ----- 0.802 0.538 0.308 RESID 53 (T): 0.305 -0.110 ----- 0.513 0.222 0.382 RESID 54 (L): 0.012 0.494 ----- -0.668 -0.137 0.091 RESID 55 (Q): 4.269 0.146 ----- -0.366 -0.730 0.451 RESID 56 (R): -1.626 0.129 ----- -1.976 0.068 0.132 RESID 57 (W): -1.093 -0.312 ----- -2.902 -0.716 0.101 RESID 58 (L): 1.666 -0.042 ----- -0.037 1.061 -0.212 RESID 59 (E): -2.178 0.016 ----- -0.842 0.472 -0.346 RESID 60 (K): 0.614 -0.008 ----- -0.878 0.550 -0.281 RESID 61 (Y): 0.768 -0.244 ----- -1.564 0.045 0.251 RESID 62 (H): 2.948 -0.044 ----- -1.546 -0.716 -0.708 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 56 Average Difference: -0.064 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 65 Average Difference: -0.005 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 49 Average Difference: 0.196 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 58 Average Difference: -0.293 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 58 Average Difference: -0.094 +/- 0.362 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (P): HA 4.556 4.556 4.479 0.077 RESID 0 (P): CA 63.199 63.199 62.971 0.228 RESID 0 (P): CB 32.310 32.310 32.264 0.047 RESID 1 (M): N 122.140 122.140 117.838 4.302 RESID 1 (M): HA 4.507 4.507 4.774 -0.267 RESID 1 (M): CB 34.854 34.854 35.216 -0.362 RESID 1 (M): H 8.665 8.665 8.151 0.514 RESID 2 (N): N 121.514 121.514 121.758 -0.244 RESID 2 (N): HA 4.807 4.807 4.724 0.083 RESID 2 (N): CB 39.205 39.205 39.974 -0.769 RESID 2 (N): H 8.927 8.927 8.584 0.343 RESID 3 (I): N 123.748 123.748 122.413 1.335 RESID 3 (I): HA 3.959 3.959 3.750 0.209 RESID 3 (I): CA 65.293 65.293 64.759 0.534 RESID 3 (I): CB 38.104 38.104 37.802 0.302 RESID 3 (I): H 8.721 8.721 8.543 0.178 RESID 4 (S): N 115.783 115.783 114.129 1.654 RESID 4 (S): HA 4.147 4.147 4.050 0.097 RESID 4 (S): CA 61.528 61.528 61.673 -0.145 RESID 4 (S): CB 62.284 62.284 62.549 -0.265 RESID 4 (S): H 8.386 8.386 8.460 -0.074 RESID 5 (D): N 122.493 122.493 122.723 -0.230 RESID 5 (D): HA 4.623 4.623 4.565 0.058 RESID 5 (D): CB 40.842 40.842 40.695 0.147 RESID 5 (D): H 7.855 7.855 7.936 -0.081 RESID 6 (I): N 123.982 123.982 120.422 3.560 RESID 6 (I): HA 3.797 3.797 3.747 0.050 RESID 6 (I): CA 64.772 64.772 65.507 -0.735 RESID 6 (I): CB 38.324 38.324 38.101 0.223 RESID 6 (I): H 8.048 8.048 7.730 0.318 RESID 7 (R): N 118.105 118.105 118.903 -0.798 RESID 7 (R): HA 3.817 3.817 4.101 -0.284 RESID 7 (R): CA 59.732 59.732 59.308 0.424 RESID 7 (R): CB 30.047 30.047 29.265 0.782 RESID 7 (R): H 8.285 8.285 7.849 0.436 RESID 8 (A): N 118.807 118.807 121.339 -2.532 RESID 8 (A): HA 4.123 4.123 4.160 -0.037 RESID 8 (A): CA 55.093 55.093 54.855 0.238 RESID 8 (A): CB 18.553 18.553 17.857 0.696 RESID 8 (A): H 8.093 8.093 7.503 0.590 RESID 9 (G): N 107.079 107.079 107.375 -0.296 RESID 9 (G): CA 47.084 47.084 47.084 0.000 RESID 9 (G): H 8.358 8.358 7.722 0.636 RESID 10 (L): N 121.077 121.077 121.856 -0.779 RESID 10 (L): HA 4.130 4.130 3.950 0.180 RESID 10 (L): CA 57.979 57.979 57.715 0.264 RESID 10 (L): CB 42.652 42.652 41.426 1.226 RESID 10 (L): H 8.116 8.116 7.539 0.577 RESID 11 (R): N 118.227 118.227 118.954 -0.727 RESID 11 (R): HA 3.803 3.803 4.007 -0.204 RESID 11 (R): CA 60.425 60.425 59.827 0.598 RESID 11 (R): CB 30.321 30.321 29.945 0.376 RESID 11 (R): H 8.472 8.472 7.798 0.674 RESID 12 (T): N 114.121 114.121 117.455 -3.334 RESID 12 (T): HA 3.965 3.965 4.025 -0.060 RESID 12 (T): CA 66.730 66.730 67.042 -0.312 RESID 12 (T): CB 69.178 69.178 68.404 0.774 RESID 12 (T): H 8.180 8.180 8.029 0.151 RESID 13 (L): N 119.606 119.606 120.501 -0.895 RESID 13 (L): HA 4.100 4.100 4.020 0.080 RESID 13 (L): CA 58.068 58.068 58.092 -0.024 RESID 13 (L): CB 43.019 43.019 41.700 1.319 RESID 13 (L): H 7.156 7.156 8.238 -1.082 RESID 14 (V): N 117.777 117.777 115.561 2.216 RESID 14 (V): HA 3.808 3.808 4.004 -0.196 RESID 14 (V): CA 65.464 65.464 65.102 0.362 RESID 14 (V): CB 31.895 31.895 31.149 0.746 RESID 14 (V): H 7.785 7.785 7.820 -0.035 RESID 15 (E): N 123.041 123.041 120.710 2.331 RESID 15 (E): HA 4.069 4.069 4.128 -0.060 RESID 15 (E): CA 57.624 57.624 58.931 -1.307 RESID 15 (E): CB 29.196 29.196 29.514 -0.318 RESID 15 (E): H 8.961 8.961 8.502 0.459 RESID 16 (N): N 114.935 114.935 115.337 -0.402 RESID 16 (N): HA 4.827 4.827 4.839 -0.012 RESID 16 (N): CB 38.526 38.526 39.137 -0.611 RESID 16 (N): H 7.863 7.863 7.579 0.284 RESID 17 (E): N 113.841 113.841 115.706 -1.865 RESID 17 (E): HA 4.070 4.070 3.941 0.129 RESID 17 (E): CA 57.624 57.624 58.230 -0.606 RESID 17 (E): CB 29.144 29.144 27.442 1.702 RESID 17 (E): H 8.008 8.008 7.936 0.072 RESID 18 (E): N 117.787 117.787 116.615 1.172 RESID 18 (E): HA 4.310 4.310 4.205 0.105 RESID 18 (E): CA 58.253 58.253 58.648 -0.395 RESID 18 (E): CB 30.377 30.377 30.231 0.146 RESID 18 (E): H 8.517 8.517 8.299 0.218 RESID 19 (T): N 110.292 110.292 111.766 -1.474 RESID 19 (T): HA 4.562 4.562 4.671 -0.109 RESID 19 (T): CB 68.196 68.196 71.222 -3.026 RESID 19 (T): H 7.457 7.457 7.390 0.067 RESID 20 (T): N 109.626 109.626 116.876 -7.250 RESID 20 (T): HA 4.633 4.633 4.552 0.081 RESID 20 (T): H 8.188 8.188 8.096 0.092 RESID 21 (F): N 118.935 118.935 123.344 -4.409 RESID 21 (F): HA 4.238 4.238 3.987 0.251 RESID 21 (F): CA 60.267 60.267 62.271 -2.004 RESID 21 (F): CB 37.796 37.796 38.060 -0.264 RESID 21 (F): H 8.714 8.714 8.662 0.052 RESID 22 (K): N 116.962 116.962 117.072 -0.110 RESID 22 (K): HA 3.881 3.881 3.927 -0.046 RESID 22 (K): CA 59.589 59.589 60.241 -0.652 RESID 22 (K): CB 32.513 32.513 31.671 0.842 RESID 22 (K): H 8.234 8.234 8.684 -0.450 RESID 23 (Q): N 121.042 121.042 119.194 1.848 RESID 23 (Q): HA 3.975 3.975 4.182 -0.207 RESID 23 (Q): CA 58.974 58.974 58.715 0.259 RESID 23 (Q): CB 27.940 27.940 28.240 -0.300 RESID 23 (Q): H 7.859 7.859 7.580 0.279 RESID 24 (I): N 118.125 118.125 120.467 -2.342 RESID 24 (I): HA 2.842 2.842 2.947 -0.105 RESID 24 (I): CA 65.094 65.094 65.250 -0.156 RESID 24 (I): CB 37.778 37.778 37.073 0.705 RESID 24 (I): H 7.871 7.871 8.327 -0.456 RESID 25 (A): N 125.380 125.380 122.585 2.795 RESID 25 (A): HA 3.855 3.855 4.013 -0.158 RESID 25 (A): CA 55.982 55.982 54.721 1.261 RESID 25 (A): CB 19.314 19.314 18.624 0.690 RESID 25 (A): H 8.452 8.452 8.118 0.334 RESID 26 (L): N 119.285 119.285 119.760 -0.475 RESID 26 (L): HA 4.041 4.041 3.916 0.125 RESID 26 (L): CA 57.976 57.976 58.197 -0.221 RESID 26 (L): CB 42.337 42.337 41.914 0.423 RESID 26 (L): H 7.936 7.936 8.035 -0.099 RESID 27 (E): N 115.748 115.748 117.285 -1.537 RESID 27 (E): HA 4.209 4.209 4.156 0.053 RESID 27 (E): CA 58.243 58.243 58.731 -0.488 RESID 27 (E): CB 30.836 30.836 29.811 1.025 RESID 27 (E): H 8.050 8.050 8.615 -0.565 RESID 28 (S): N 113.421 113.421 111.566 1.855 RESID 28 (S): HA 4.597 4.597 4.370 0.227 RESID 28 (S): CB 65.743 65.743 64.501 1.242 RESID 28 (S): H 8.476 8.476 8.190 0.286 RESID 29 (G): N 112.001 112.001 110.396 1.605 RESID 29 (G): CA 45.893 45.893 45.238 0.655 RESID 29 (G): H 8.074 8.074 8.006 0.068 RESID 30 (L): N 120.750 120.750 119.079 1.671 RESID 30 (L): HA 4.609 4.609 4.400 0.209 RESID 30 (L): CB 44.177 44.177 42.872 1.305 RESID 30 (L): H 7.545 7.545 7.397 0.148 RESID 31 (S): N 113.993 113.993 114.647 -0.654 RESID 31 (S): HA 4.568 4.568 4.516 0.052 RESID 31 (S): CB 64.928 64.928 64.121 0.807 RESID 31 (S): H 8.326 8.326 8.359 -0.033 RESID 32 (T): HA 3.606 3.606 4.054 -0.448 RESID 32 (T): CA 66.547 66.547 64.780 1.767 RESID 32 (T): CB 67.740 67.740 68.585 -0.845 RESID 33 (G): CA 46.761 46.761 47.178 -0.417 RESID 33 (G): H 7.877 7.877 8.678 -0.801 RESID 34 (T): N 121.948 121.948 119.379 2.569 RESID 34 (T): HA 3.737 3.737 3.846 -0.109 RESID 34 (T): CA 66.578 66.578 66.389 0.189 RESID 34 (T): CB 67.956 67.956 68.515 -0.559 RESID 34 (T): H 7.877 7.877 7.096 0.781 RESID 35 (I): N 120.301 120.301 121.663 -1.362 RESID 35 (I): HA 3.199 3.199 3.487 -0.288 RESID 35 (I): CA 65.514 65.514 65.583 -0.069 RESID 35 (I): CB 37.869 37.869 37.776 0.093 RESID 35 (I): H 7.750 7.750 7.474 0.276 RESID 36 (S): N 113.120 113.120 114.516 -1.396 RESID 36 (S): HA 3.535 3.535 3.930 -0.395 RESID 36 (S): CA 61.365 61.365 61.767 -0.402 RESID 36 (S): CB 62.114 62.114 62.328 -0.214 RESID 36 (S): H 8.322 8.322 8.177 0.145 RESID 37 (S): N 116.941 116.941 117.931 -0.990 RESID 37 (S): HA 4.196 4.196 4.291 -0.095 RESID 37 (S): CA 61.201 61.201 61.085 0.116 RESID 37 (S): CB 63.821 63.821 63.233 0.588 RESID 37 (S): H 8.096 8.096 7.594 0.502 RESID 38 (F): N 123.225 123.225 124.082 -0.857 RESID 38 (F): HA 4.354 4.354 4.269 0.085 RESID 38 (F): CA 61.899 61.899 61.607 0.292 RESID 38 (F): CB 39.310 39.310 38.988 0.322 RESID 38 (F): H 8.541 8.541 8.660 -0.119 RESID 39 (I): N 121.189 121.189 119.361 1.828 RESID 39 (I): HA 3.430 3.430 3.365 0.065 RESID 39 (I): CA 65.804 65.804 65.666 0.138 RESID 39 (I): CB 37.858 37.858 37.593 0.265 RESID 39 (I): H 8.619 8.619 8.664 -0.045 RESID 40 (N): N 115.447 115.447 115.415 0.032 RESID 40 (N): HA 4.648 4.648 4.651 -0.003 RESID 40 (N): CB 39.243 39.243 38.152 1.091 RESID 40 (N): H 7.547 7.547 7.657 -0.110 RESID 41 (D): N 119.335 119.335 117.713 1.622 RESID 41 (D): HA 4.393 4.393 4.380 0.013 RESID 41 (D): CA 54.531 54.531 55.585 -1.054 RESID 41 (D): CB 39.581 39.581 39.580 0.001 RESID 41 (D): H 7.933 7.933 8.026 -0.093 RESID 42 (K): N 117.025 117.025 115.228 1.797 RESID 42 (K): HA 4.520 4.520 4.432 0.088 RESID 42 (K): CB 33.693 33.693 33.944 -0.251 RESID 42 (K): H 8.418 8.418 8.211 0.207 RESID 43 (Y): N 122.804 122.804 121.843 0.961 RESID 43 (Y): HA 4.663 4.663 4.342 0.321 RESID 43 (Y): CB 38.132 38.132 38.723 -0.591 RESID 43 (Y): H 8.437 8.437 7.537 0.900 RESID 44 (N): CB 38.647 38.647 39.804 -1.157 RESID 45 (G): CA 45.034 45.034 45.983 -0.949 RESID 46 (D): CB 40.065 40.065 39.169 0.896 RESID 47 (N): HA 4.520 4.520 4.730 -0.210 RESID 47 (N): CA 54.705 54.705 56.330 -1.625 RESID 47 (N): CB 40.262 40.262 38.916 1.346 RESID 47 (N): H 8.291 8.291 8.547 -0.256 RESID 48 (E): N 121.849 121.849 121.058 0.791 RESID 48 (E): HA 4.127 4.127 4.066 0.061 RESID 48 (E): CA 60.052 60.052 59.771 0.281 RESID 48 (E): CB 29.155 29.155 29.643 -0.488 RESID 48 (E): H 8.695 8.695 8.702 -0.007 RESID 49 (R): N 120.467 120.467 119.223 1.244 RESID 49 (R): HA 4.105 4.105 3.987 0.118 RESID 49 (R): CA 59.130 59.130 59.446 -0.316 RESID 49 (R): CB 30.078 30.078 29.832 0.246 RESID 49 (R): H 7.958 7.958 8.346 -0.388 RESID 50 (V): N 119.496 119.496 118.169 1.327 RESID 50 (V): HA 3.362 3.362 3.376 -0.014 RESID 50 (V): CA 67.008 67.008 66.365 0.643 RESID 50 (V): CB 31.759 31.759 31.115 0.644 RESID 50 (V): H 7.767 7.767 7.374 0.393 RESID 51 (S): N 114.856 114.856 115.946 -1.090 RESID 51 (S): HA 3.665 3.665 3.904 -0.239 RESID 51 (S): CA 62.288 62.288 61.803 0.485 RESID 51 (S): CB 62.823 62.823 62.999 -0.176 RESID 51 (S): H 8.296 8.296 8.361 -0.065 RESID 52 (Q): N 120.482 120.482 120.179 0.303 RESID 52 (Q): HA 4.167 4.167 4.091 0.076 RESID 52 (Q): CA 59.179 59.179 58.579 0.600 RESID 52 (Q): CB 28.441 28.441 28.079 0.362 RESID 52 (Q): H 8.012 8.012 8.483 -0.471 RESID 53 (T): N 117.745 117.745 117.168 0.577 RESID 53 (T): HA 3.981 3.981 4.083 -0.102 RESID 53 (T): CA 67.070 67.070 66.399 0.671 RESID 53 (T): CB 68.860 68.860 68.544 0.316 RESID 53 (T): H 7.960 7.960 7.843 0.117 RESID 54 (L): N 122.166 122.166 121.070 1.096 RESID 54 (L): HA 4.334 4.334 4.010 0.324 RESID 54 (L): CA 57.483 57.483 57.693 -0.210 RESID 54 (L): CB 41.080 41.080 41.128 -0.048 RESID 54 (L): H 8.376 8.376 8.329 0.047 RESID 55 (Q): N 122.381 122.381 119.333 3.048 RESID 55 (Q): HA 4.060 4.060 4.052 0.008 RESID 55 (Q): CA 59.427 59.427 59.778 -0.351 RESID 55 (Q): CB 27.548 27.548 28.496 -0.948 RESID 55 (Q): H 9.086 9.086 8.420 0.666 RESID 56 (R): N 117.595 117.595 118.720 -1.125 RESID 56 (R): HA 4.179 4.179 4.356 -0.177 RESID 56 (R): CA 57.448 57.448 59.256 -1.808 RESID 56 (R): CB 30.192 30.192 30.142 0.050 RESID 56 (R): H 7.690 7.690 7.727 -0.037 RESID 57 (W): N 120.743 120.743 121.443 -0.700 RESID 57 (W): HA 4.096 4.096 4.493 -0.397 RESID 57 (W): CA 58.856 58.856 60.648 -1.792 RESID 57 (W): CB 28.557 28.557 29.511 -0.954 RESID 57 (W): H 7.754 7.754 7.551 0.203 RESID 58 (L): N 121.472 121.472 121.351 0.121 RESID 58 (L): HA 3.680 3.680 3.707 -0.027 RESID 58 (L): CA 58.178 58.178 58.055 0.123 RESID 58 (L): CB 42.947 42.947 42.056 0.891 RESID 58 (L): H 8.699 8.699 8.367 0.332 RESID 59 (E): N 117.216 117.216 119.111 -1.895 RESID 59 (E): HA 3.957 3.957 3.850 0.107 RESID 59 (E): CA 58.835 58.835 59.639 -0.804 RESID 59 (E): CB 29.824 29.824 28.960 0.864 RESID 59 (E): H 8.301 8.301 8.632 -0.331 RESID 60 (K): N 118.414 118.414 118.552 -0.138 RESID 60 (K): HA 4.023 4.023 3.997 0.026 RESID 60 (K): CA 57.884 57.884 58.497 -0.613 RESID 60 (K): CB 32.425 32.425 31.862 0.563 RESID 60 (K): H 7.499 7.499 7.594 -0.095 RESID 61 (Y): N 120.082 120.082 120.012 0.070 RESID 61 (Y): HA 3.749 3.749 3.867 -0.118 RESID 61 (Y): CA 59.050 59.050 60.585 -1.535 RESID 61 (Y): CB 38.630 38.630 38.183 0.447 RESID 61 (Y): H 7.852 7.852 7.520 0.332 RESID 62 (H): N 117.180 117.180 115.860 1.320 RESID 62 (H): HA 4.502 4.502 4.324 0.178 RESID 62 (H): CA 55.698 55.698 57.842 -2.144 RESID 62 (H): CB 30.235 30.235 30.821 -0.586 RESID 62 (H): H 7.600 7.600 8.104 -0.504 N HA C CA CB H RESID 1 (M): 4.302 -0.267 ----- ----- -0.362 0.514 RESID 2 (N): -0.244 0.083 ----- ----- -0.769 0.343 RESID 3 (I): 1.335 0.209 ----- 0.534 0.302 0.178 RESID 4 (S): 1.654 0.097 ----- -0.145 -0.265 -0.074 RESID 5 (D): -0.230 0.058 ----- ----- 0.147 -0.081 RESID 6 (I): 3.560 0.050 ----- -0.735 0.223 0.318 RESID 7 (R): -0.798 -0.284 ----- 0.424 0.782 0.436 RESID 8 (A): -2.532 -0.037 ----- 0.238 0.696 0.590 RESID 9 (G): -0.296 ----- ----- 0.000 ----- 0.636 RESID 10 (L): -0.779 0.180 ----- 0.264 1.226 0.577 RESID 11 (R): -0.727 -0.204 ----- 0.598 0.376 0.674 RESID 12 (T): -3.334 -0.060 ----- -0.312 0.774 0.151 RESID 13 (L): -0.895 0.080 ----- -0.024 1.319 -1.082 RESID 14 (V): 2.216 -0.196 ----- 0.362 0.746 -0.035 RESID 15 (E): 2.331 -0.060 ----- -1.307 -0.318 0.459 RESID 16 (N): -0.402 -0.012 ----- ----- -0.611 0.284 RESID 17 (E): -1.865 0.129 ----- -0.606 1.702 0.072 RESID 18 (E): 1.172 0.105 ----- -0.395 0.146 0.218 RESID 19 (T): -1.474 -0.109 ----- ----- -3.026 0.067 RESID 20 (T): -7.250 0.081 ----- ----- ----- 0.092 RESID 21 (F): -4.409 0.251 ----- -2.004 -0.264 0.052 RESID 22 (K): -0.110 -0.046 ----- -0.652 0.842 -0.450 RESID 23 (Q): 1.848 -0.207 ----- 0.259 -0.300 0.279 RESID 24 (I): -2.342 -0.105 ----- -0.156 0.705 -0.456 RESID 25 (A): 2.795 -0.158 ----- 1.261 0.690 0.334 RESID 26 (L): -0.475 0.125 ----- -0.221 0.423 -0.099 RESID 27 (E): -1.537 0.053 ----- -0.488 1.025 -0.565 RESID 28 (S): 1.855 0.227 ----- ----- 1.242 0.286 RESID 29 (G): 1.605 ----- ----- 0.655 ----- 0.068 RESID 30 (L): 1.671 0.209 ----- ----- 1.305 0.148 RESID 31 (S): -0.654 0.052 ----- ----- 0.807 -0.033 RESID 32 (T): ----- -0.448 ----- 1.767 -0.845 ----- RESID 33 (G): ----- ----- ----- -0.417 ----- -0.801 RESID 34 (T): 2.569 -0.109 ----- 0.189 -0.559 0.781 RESID 35 (I): -1.362 -0.288 ----- -0.069 0.093 0.276 RESID 36 (S): -1.396 -0.395 ----- -0.402 -0.214 0.145 RESID 37 (S): -0.990 -0.095 ----- 0.116 0.588 0.502 RESID 38 (F): -0.857 0.085 ----- 0.292 0.322 -0.119 RESID 39 (I): 1.828 0.065 ----- 0.138 0.265 -0.045 RESID 40 (N): 0.032 -0.003 ----- ----- 1.091 -0.110 RESID 41 (D): 1.622 0.013 ----- -1.054 0.001 -0.093 RESID 42 (K): 1.797 0.088 ----- ----- -0.251 0.207 RESID 43 (Y): 0.961 0.321 ----- ----- -0.591 0.900 RESID 44 (N): ----- ----- ----- ----- -1.157 ----- RESID 45 (G): ----- ----- ----- -0.949 ----- ----- RESID 46 (D): ----- ----- ----- ----- 0.896 ----- RESID 47 (N): ----- -0.210 ----- -1.625 1.346 -0.256 RESID 48 (E): 0.791 0.061 ----- 0.281 -0.488 -0.007 RESID 49 (R): 1.244 0.118 ----- -0.316 0.246 -0.388 RESID 50 (V): 1.327 -0.014 ----- 0.643 0.644 0.393 RESID 51 (S): -1.090 -0.239 ----- 0.485 -0.176 -0.065 RESID 52 (Q): 0.303 0.076 ----- 0.600 0.362 -0.471 RESID 53 (T): 0.577 -0.102 ----- 0.671 0.316 0.117 RESID 54 (L): 1.096 0.324 ----- -0.210 -0.048 0.047 RESID 55 (Q): 3.048 0.008 ----- -0.351 -0.948 0.666 RESID 56 (R): -1.125 -0.177 ----- -1.808 0.050 -0.037 RESID 57 (W): -0.700 -0.397 ----- -1.792 -0.954 0.203 RESID 58 (L): 0.121 -0.027 ----- 0.123 0.891 0.332 RESID 59 (E): -1.895 0.107 ----- -0.804 0.864 -0.331 RESID 60 (K): -0.138 0.026 ----- -0.613 0.563 -0.095 RESID 61 (Y): 0.070 -0.118 ----- -1.535 0.447 0.332 RESID 62 (H): 1.320 0.178 ----- -2.144 -0.586 -0.504 DATA CS_STAT_INFO N RMS: 1.980 ppm Count: 56 Average Difference: -0.092 +/- 1.996 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 65 Average Difference: -0.005 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 49 Average Difference: 0.225 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 58 Average Difference: -0.203 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 58 Average Difference: -0.094 +/- 0.386 ppm