For BMRB entry 19149: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 120.644 0.024 RESID 27 (R): HA 4.578 4.578 4.602 -0.024 RESID 27 (R): C 176.132 176.132 175.533 0.599 RESID 27 (R): CA 55.893 55.893 55.550 0.343 RESID 27 (R): CB 31.813 31.813 29.050 2.763 RESID 27 (R): H 8.320 8.320 8.483 -0.163 RESID 28 (Q): N 119.898 119.898 119.462 0.436 RESID 28 (Q): HA 4.608 4.608 4.593 0.015 RESID 28 (Q): C 174.372 174.372 174.795 -0.423 RESID 28 (Q): CA 55.320 55.320 53.436 1.884 RESID 28 (Q): CB 31.403 31.403 31.750 -0.347 RESID 28 (Q): H 8.756 8.756 7.905 0.851 RESID 29 (I): N 122.828 122.828 121.821 1.007 RESID 29 (I): HA 4.598 4.598 4.163 0.435 RESID 29 (I): C 175.158 175.158 176.063 -0.905 RESID 29 (I): CA 59.825 59.825 60.254 -0.429 RESID 29 (I): CB 38.857 38.857 36.038 2.819 RESID 29 (I): H 8.433 8.433 8.662 -0.229 RESID 30 (A): N 131.643 131.643 131.758 -0.115 RESID 30 (A): HA 4.578 4.578 4.504 0.074 RESID 30 (A): C 174.728 174.728 175.537 -0.809 RESID 30 (A): CA 50.487 50.487 51.102 -0.615 RESID 30 (A): CB 23.049 23.049 21.191 1.858 RESID 30 (A): H 8.801 8.801 8.648 0.153 RESID 31 (R): N 120.391 120.391 123.102 -2.711 RESID 31 (R): HA 5.450 5.450 5.516 -0.066 RESID 31 (R): C 176.076 176.076 175.122 0.954 RESID 31 (R): CA 54.400 54.400 54.747 -0.347 RESID 31 (R): CB 33.400 33.400 32.524 0.876 RESID 31 (R): H 8.285 8.285 8.088 0.197 RESID 32 (Y): N 119.947 119.947 126.787 -6.840 RESID 32 (Y): HA 5.011 5.011 4.952 0.059 RESID 32 (Y): C 174.803 174.803 174.629 0.174 RESID 32 (Y): CA 57.286 57.286 56.883 0.403 RESID 32 (Y): CB 44.099 44.099 39.956 4.143 RESID 32 (Y): H 8.895 8.895 9.062 -0.167 RESID 33 (R): N 121.071 121.071 127.070 -5.999 RESID 33 (R): HA 5.818 5.818 5.240 0.578 RESID 33 (R): C 177.873 177.873 177.099 0.774 RESID 33 (R): CA 54.091 54.091 54.926 -0.835 RESID 33 (R): CB 34.188 34.188 32.142 2.046 RESID 33 (R): H 8.918 8.918 9.243 -0.325 RESID 34 (T): N 119.578 119.578 119.911 -0.333 RESID 34 (T): HA 5.060 5.060 4.523 0.537 RESID 34 (T): C 177.274 177.274 175.879 1.395 RESID 34 (T): CA 61.545 61.545 60.316 1.229 RESID 34 (T): CB 70.718 70.718 69.942 0.776 RESID 34 (T): H 9.583 9.583 9.087 0.496 RESID 35 (D): N 120.797 120.797 119.679 1.118 RESID 35 (D): HA 4.509 4.509 4.406 0.103 RESID 35 (D): C 176.188 176.188 176.729 -0.541 RESID 35 (D): CA 57.777 57.777 57.043 0.734 RESID 35 (D): CB 40.741 40.741 40.847 -0.106 RESID 35 (D): H 9.601 9.601 8.797 0.804 RESID 36 (N): N 114.714 114.714 116.514 -1.800 RESID 36 (N): HA 4.736 4.736 4.705 0.031 RESID 36 (N): C 176.188 176.188 176.001 0.187 RESID 36 (N): CA 52.617 52.617 53.406 -0.789 RESID 36 (N): CB 37.792 37.792 38.275 -0.483 RESID 36 (N): H 7.824 7.824 8.347 -0.523 RESID 37 (G): N 108.692 108.692 106.825 1.867 RESID 37 (G): C 174.428 174.428 174.481 -0.053 RESID 37 (G): CA 45.082 45.082 45.108 -0.026 RESID 37 (G): H 8.520 8.520 8.073 0.447 RESID 38 (E): N 120.618 120.618 121.708 -1.090 RESID 38 (E): HA 4.135 4.135 4.268 -0.133 RESID 38 (E): C 174.204 174.204 176.156 -1.952 RESID 38 (E): CA 58.023 58.023 56.809 1.214 RESID 38 (E): CB 31.239 31.239 30.128 1.111 RESID 38 (E): H 7.159 7.159 8.014 -0.855 RESID 39 (E): N 118.314 118.314 123.073 -4.759 RESID 39 (E): HA 5.592 5.592 4.935 0.657 RESID 39 (E): C 176.020 176.020 175.946 0.074 RESID 39 (E): CA 54.337 54.337 55.630 -1.293 RESID 39 (E): CB 33.451 33.451 31.463 1.988 RESID 39 (E): H 7.904 7.904 8.611 -0.707 RESID 40 (F): N 119.679 119.679 122.681 -3.002 RESID 40 (F): HA 4.736 4.736 4.834 -0.098 RESID 40 (F): C 174.410 174.410 174.599 -0.189 RESID 40 (F): CA 57.695 57.695 56.838 0.857 RESID 40 (F): CB 43.280 43.280 42.354 0.926 RESID 40 (F): H 9.181 9.181 8.992 0.189 RESID 41 (E): N 121.828 121.828 124.551 -2.723 RESID 41 (E): HA 5.080 5.080 5.422 -0.342 RESID 41 (E): C 176.525 176.525 175.786 0.739 RESID 41 (E): CA 55.565 55.565 55.061 0.504 RESID 41 (E): CB 31.403 31.403 31.389 0.014 RESID 41 (E): H 8.741 8.741 8.873 -0.132 RESID 42 (V): N 127.341 127.341 116.082 11.259 RESID 42 (V): HA 4.495 4.495 4.547 -0.052 RESID 42 (V): C 172.949 172.949 173.051 -0.102 RESID 42 (V): CA 59.415 59.415 58.894 0.521 RESID 42 (V): CB 35.990 35.990 33.554 2.436 RESID 42 (V): H 9.393 9.393 8.506 0.887 RESID 43 (P): HA 5.179 5.179 4.564 0.615 RESID 43 (P): CA 61.545 61.545 62.931 -1.385 RESID 43 (P): CB 26.637 26.637 31.628 -4.991 RESID 44 (F): N 119.921 119.921 125.313 -5.392 RESID 44 (F): HA 4.568 4.568 4.687 -0.119 RESID 44 (F): C 175.046 175.046 175.818 -0.772 RESID 44 (F): CA 57.531 57.531 56.646 0.885 RESID 44 (F): CB 44.017 44.017 42.002 2.015 RESID 44 (F): H 8.901 8.901 8.292 0.609 RESID 45 (A): N 123.051 123.051 123.831 -0.780 RESID 45 (A): HA 4.460 4.460 4.554 -0.094 RESID 45 (A): C 178.378 178.378 178.102 0.276 RESID 45 (A): CA 52.207 52.207 51.157 1.050 RESID 45 (A): CB 19.609 19.609 19.880 -0.271 RESID 45 (A): H 8.711 8.711 8.540 0.171 RESID 46 (D): N 119.600 119.600 117.524 2.076 RESID 46 (D): HA 4.312 4.312 4.441 -0.129 RESID 46 (D): C 175.945 175.945 176.217 -0.272 RESID 46 (D): CA 56.712 56.712 55.696 1.016 RESID 46 (D): CB 40.904 40.904 40.723 0.181 RESID 46 (D): H 8.592 8.592 8.701 -0.109 RESID 47 (D): N 115.496 115.496 117.448 -1.952 RESID 47 (D): HA 4.558 4.558 4.506 0.052 RESID 47 (D): C 175.776 175.776 175.587 0.189 RESID 47 (D): CA 53.272 53.272 54.050 -0.778 RESID 47 (D): CB 40.167 40.167 40.420 -0.253 RESID 47 (D): H 8.256 8.256 8.157 0.099 RESID 48 (A): N 122.516 122.516 123.351 -0.835 RESID 48 (A): HA 4.368 4.368 4.469 -0.101 RESID 48 (A): C 177.405 177.405 176.333 1.072 RESID 48 (A): CA 52.207 52.207 51.375 0.832 RESID 48 (A): CB 20.510 20.510 20.296 0.214 RESID 48 (A): H 7.394 7.394 7.434 -0.040 RESID 49 (E): N 120.796 120.796 123.319 -2.523 RESID 49 (E): HA 4.211 4.211 4.270 -0.059 RESID 49 (E): C 175.533 175.533 175.115 0.418 RESID 49 (E): CA 55.647 55.647 55.785 -0.138 RESID 49 (E): CB 30.093 30.093 30.368 -0.275 RESID 49 (E): H 8.227 8.227 8.389 -0.162 RESID 50 (I): N 127.078 127.078 122.781 4.297 RESID 50 (I): HA 3.474 3.474 4.151 -0.677 RESID 50 (I): C 174.859 174.859 174.064 0.795 RESID 50 (I): CA 58.105 58.105 56.544 1.561 RESID 50 (I): CB 37.464 37.464 36.942 0.522 RESID 50 (I): H 8.179 8.179 8.250 -0.071 RESID 51 (P): HA 4.716 4.716 4.823 -0.107 RESID 51 (P): C 177.948 177.948 176.535 1.413 RESID 51 (P): CA 62.364 62.364 61.735 0.629 RESID 51 (P): CB 32.796 32.796 33.345 -0.549 RESID 52 (G): N 107.298 107.298 105.880 1.418 RESID 52 (G): C 174.410 174.410 173.540 0.870 RESID 52 (G): CA 46.802 46.802 45.056 1.746 RESID 52 (G): H 8.899 8.899 9.211 -0.312 RESID 53 (T): N 110.516 110.516 109.007 1.509 RESID 53 (T): HA 5.645 5.645 5.759 -0.114 RESID 53 (T): C 172.781 172.781 173.299 -0.518 RESID 53 (T): CA 59.579 59.579 59.389 0.190 RESID 53 (T): CB 72.930 72.930 72.272 0.658 RESID 53 (T): H 7.661 7.661 7.598 0.063 RESID 54 (W): N 120.834 120.834 126.567 -5.733 RESID 54 (W): HA 4.460 4.460 4.650 -0.190 RESID 54 (W): C 174.222 174.222 173.274 0.948 RESID 54 (W): CA 56.057 56.057 56.810 -0.753 RESID 54 (W): CB 31.403 31.403 32.361 -0.958 RESID 54 (W): H 8.161 8.161 8.505 -0.344 RESID 55 (L): N 130.424 130.424 127.908 2.516 RESID 55 (L): HA 4.204 4.204 4.077 0.127 RESID 55 (L): C 175.177 175.177 175.724 -0.547 RESID 55 (L): CA 54.828 54.828 55.709 -0.881 RESID 55 (L): CB 39.921 39.921 41.265 -1.344 RESID 55 (L): H 7.360 7.360 7.885 -0.525 RESID 56 (C): N 125.442 125.442 126.508 -1.066 RESID 56 (C): HA 4.320 4.320 4.626 -0.306 RESID 56 (C): C 176.862 176.862 176.218 0.644 RESID 56 (C): CA 60.070 60.070 56.515 3.555 RESID 56 (C): CB 29.274 29.274 29.416 -0.142 RESID 56 (C): H 8.110 8.110 8.428 -0.318 RESID 57 (R): N 120.000 120.000 122.051 -2.051 RESID 57 (R): HA 4.007 4.007 4.122 -0.115 RESID 57 (R): C 175.608 175.608 176.311 -0.703 RESID 57 (R): CA 58.350 58.350 58.756 -0.406 RESID 57 (R): CB 29.847 29.847 30.032 -0.185 RESID 57 (R): H 8.120 8.120 8.825 -0.705 RESID 58 (N): N 114.879 114.879 115.251 -0.372 RESID 58 (N): HA 4.627 4.627 4.759 -0.132 RESID 58 (N): C 175.982 175.982 176.001 -0.019 RESID 58 (N): CA 52.453 52.453 52.938 -0.485 RESID 58 (N): CB 37.546 37.546 37.955 -0.409 RESID 58 (N): H 6.907 6.907 7.648 -0.741 RESID 59 (G): N 107.258 107.258 108.665 -1.407 RESID 59 (G): C 173.324 173.324 173.143 0.181 RESID 59 (G): CA 45.245 45.245 44.919 0.326 RESID 59 (G): H 8.222 8.222 8.046 0.176 RESID 60 (M): N 118.147 118.147 119.590 -1.443 RESID 60 (M): HA 4.539 4.539 4.713 -0.174 RESID 60 (M): C 174.353 174.353 174.307 0.046 RESID 60 (M): CA 54.091 54.091 53.373 0.718 RESID 60 (M): CB 35.007 35.007 35.819 -0.812 RESID 60 (M): H 7.386 7.386 7.660 -0.274 RESID 61 (E): N 121.830 121.830 125.561 -3.731 RESID 61 (E): HA 4.519 4.519 4.428 0.091 RESID 61 (E): C 176.637 176.637 176.682 -0.045 RESID 61 (E): CA 56.876 56.876 56.239 0.637 RESID 61 (E): CB 30.584 30.584 29.686 0.898 RESID 61 (E): H 8.742 8.742 8.716 0.026 RESID 62 (G): N 116.891 116.891 113.504 3.387 RESID 62 (G): C 172.145 172.145 173.516 -1.371 RESID 62 (G): CA 44.344 44.344 44.511 -0.167 RESID 62 (G): H 9.783 9.783 8.361 1.422 RESID 63 (T): N 116.976 116.976 120.148 -3.172 RESID 63 (T): HA 5.060 5.060 5.292 -0.232 RESID 63 (T): C 174.709 174.709 174.785 -0.076 RESID 63 (T): CA 62.036 62.036 61.977 0.059 RESID 63 (T): CB 71.128 71.128 70.086 1.042 RESID 63 (T): H 8.811 8.811 8.722 0.089 RESID 64 (L): N 129.784 129.784 129.857 -0.073 RESID 64 (L): HA 3.749 3.749 4.945 -1.196 RESID 64 (L): C 176.581 176.581 176.271 0.310 RESID 64 (L): CA 56.303 56.303 54.317 1.986 RESID 64 (L): CB 43.198 43.198 42.679 0.519 RESID 64 (L): H 8.178 8.178 8.857 -0.678 RESID 65 (I): N 127.682 127.682 127.273 0.409 RESID 65 (I): HA 4.102 4.102 3.972 0.130 RESID 65 (I): C 175.720 175.720 175.308 0.412 RESID 65 (I): CA 61.381 61.381 61.561 -0.180 RESID 65 (I): CB 38.611 38.611 36.605 2.006 RESID 65 (I): H 8.713 8.713 8.060 0.653 RESID 66 (E): N 126.115 126.115 122.721 3.394 RESID 66 (E): HA 4.312 4.312 3.981 0.331 RESID 66 (E): C 176.562 176.562 175.392 1.170 RESID 66 (E): CA 56.630 56.630 56.810 -0.180 RESID 66 (E): CB 31.076 31.076 28.875 2.200 RESID 66 (E): H 8.392 8.392 8.449 -0.057 RESID 67 (G): N 109.600 109.600 110.410 -0.810 RESID 67 (G): C 173.474 173.474 173.573 -0.099 RESID 67 (G): CA 45.245 45.245 44.903 0.342 RESID 67 (G): H 8.330 8.330 8.653 -0.323 RESID 68 (D): N 120.192 120.192 120.155 0.037 RESID 68 (D): HA 4.627 4.627 4.528 0.099 RESID 68 (D): C 175.926 175.926 175.545 0.381 RESID 68 (D): CA 54.091 54.091 53.552 0.539 RESID 68 (D): CB 41.396 41.396 41.260 0.137 RESID 68 (D): H 8.236 8.236 8.040 0.196 RESID 69 (L): N 123.225 123.225 120.761 2.464 RESID 69 (L): HA 4.608 4.608 4.765 -0.157 RESID 69 (L): C 175.233 175.233 175.315 -0.082 RESID 69 (L): CA 53.190 53.190 52.565 0.625 RESID 69 (L): CB 41.887 41.887 42.111 -0.224 RESID 69 (L): H 8.130 8.130 8.305 -0.175 RESID 70 (P): HA 4.421 4.421 4.598 -0.177 RESID 70 (P): CA 63.224 63.224 62.633 0.591 RESID 70 (P): CB 32.189 32.189 32.447 -0.258 N HA C CA CB H RESID 28 (Q): 0.436 0.015 -0.423 1.884 -0.347 0.851 RESID 29 (I): 1.007 0.435 -0.905 -0.429 2.819 -0.229 RESID 30 (A): -0.115 0.074 -0.809 -0.615 1.858 0.153 RESID 31 (R): -2.711 -0.066 0.954 -0.347 0.876 0.197 RESID 32 (Y): -6.840 0.059 0.174 0.403 4.143 -0.167 RESID 33 (R): -5.999 0.578 0.774 -0.835 2.046 -0.325 RESID 34 (T): -0.333 0.537 1.395 1.229 0.776 0.496 RESID 35 (D): 1.118 0.103 -0.541 0.734 -0.106 0.804 RESID 36 (N): -1.800 0.031 0.187 -0.789 -0.483 -0.523 RESID 37 (G): 1.867 ----- -0.053 -0.026 ----- 0.447 RESID 38 (E): -1.090 -0.133 -1.952 1.214 1.111 -0.855 RESID 39 (E): -4.759 0.657 0.074 -1.293 1.988 -0.707 RESID 40 (F): -3.002 -0.098 -0.189 0.857 0.926 0.189 RESID 41 (E): -2.723 -0.342 0.739 0.504 0.014 -0.132 RESID 42 (V): 11.259 -0.052 -0.102 0.521 2.436 0.887 RESID 43 (P): ----- 0.615 ----- -1.385 -4.991 ----- RESID 44 (F): -5.392 -0.119 -0.772 0.885 2.015 0.609 RESID 45 (A): -0.780 -0.094 0.276 1.050 -0.271 0.171 RESID 46 (D): 2.076 -0.129 -0.272 1.016 0.181 -0.109 RESID 47 (D): -1.952 0.052 0.189 -0.778 -0.253 0.099 RESID 48 (A): -0.835 -0.101 1.072 0.832 0.214 -0.040 RESID 49 (E): -2.523 -0.059 0.418 -0.138 -0.275 -0.162 RESID 50 (I): 4.297 -0.677 0.795 1.561 0.522 -0.071 RESID 51 (P): ----- -0.107 1.413 0.629 -0.549 ----- RESID 52 (G): 1.418 ----- 0.870 1.746 ----- -0.312 RESID 53 (T): 1.509 -0.114 -0.518 0.190 0.658 0.063 RESID 54 (W): -5.733 -0.190 0.948 -0.753 -0.958 -0.344 RESID 55 (L): 2.516 0.127 -0.547 -0.881 -1.344 -0.525 RESID 56 (C): -1.066 -0.306 0.644 3.555 -0.142 -0.318 RESID 57 (R): -2.051 -0.115 -0.703 -0.406 -0.185 -0.705 RESID 58 (N): -0.372 -0.132 -0.019 -0.485 -0.409 -0.741 RESID 59 (G): -1.407 ----- 0.181 0.326 ----- 0.176 RESID 60 (M): -1.443 -0.174 0.046 0.718 -0.812 -0.274 RESID 61 (E): -3.731 0.091 -0.045 0.637 0.898 0.026 RESID 62 (G): 3.387 ----- -1.371 -0.167 ----- 1.422 RESID 63 (T): -3.172 -0.232 -0.076 0.059 1.042 0.089 RESID 64 (L): -0.073 -1.196 0.310 1.986 0.519 -0.678 RESID 65 (I): 0.409 0.130 0.412 -0.180 2.006 0.653 RESID 66 (E): 3.394 0.331 1.170 -0.180 2.200 -0.057 RESID 67 (G): -0.810 ----- -0.099 0.342 ----- -0.323 RESID 68 (D): 0.037 0.099 0.381 0.539 0.137 0.196 RESID 69 (L): 2.464 -0.157 -0.082 0.625 -0.224 -0.175 RESID 70 (P): ----- -0.177 ----- 0.591 -0.258 ----- DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 41 Average Difference: 0.573 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 49 Average Difference: 0.007 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.721 ppm Count: 42 Average Difference: -0.108 +/- 0.721 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 44 Average Difference: -0.348 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 39 Average Difference: -0.527 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 41 Average Difference: 0.010 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 123.823 -3.155 RESID 27 (R): HA 4.578 4.578 4.065 0.513 RESID 27 (R): C 176.132 176.132 174.898 1.234 RESID 27 (R): CA 55.893 55.893 57.007 -1.114 RESID 27 (R): CB 31.813 31.813 29.121 2.692 RESID 27 (R): H 8.320 8.320 9.231 -0.911 RESID 28 (Q): N 119.898 119.898 119.509 0.389 RESID 28 (Q): HA 4.608 4.608 4.699 -0.091 RESID 28 (Q): C 174.372 174.372 174.654 -0.282 RESID 28 (Q): CA 55.320 55.320 54.483 0.837 RESID 28 (Q): CB 31.403 31.403 30.461 0.942 RESID 28 (Q): H 8.756 8.756 8.170 0.586 RESID 29 (I): N 122.828 122.828 125.221 -2.393 RESID 29 (I): HA 4.598 4.598 4.335 0.263 RESID 29 (I): C 175.158 175.158 175.799 -0.641 RESID 29 (I): CA 59.825 59.825 60.742 -0.917 RESID 29 (I): CB 38.857 38.857 37.859 0.998 RESID 29 (I): H 8.433 8.433 8.719 -0.286 RESID 30 (A): N 131.643 131.643 131.689 -0.046 RESID 30 (A): HA 4.578 4.578 4.493 0.085 RESID 30 (A): C 174.728 174.728 175.327 -0.599 RESID 30 (A): CA 50.487 50.487 50.764 -0.277 RESID 30 (A): CB 23.049 23.049 21.179 1.870 RESID 30 (A): H 8.801 8.801 8.564 0.237 RESID 31 (R): N 120.391 120.391 122.272 -1.881 RESID 31 (R): HA 5.450 5.450 5.542 -0.092 RESID 31 (R): C 176.076 176.076 175.300 0.776 RESID 31 (R): CA 54.400 54.400 54.861 -0.461 RESID 31 (R): CB 33.400 33.400 32.972 0.428 RESID 31 (R): H 8.285 8.285 8.215 0.070 RESID 32 (Y): N 119.947 119.947 125.765 -5.818 RESID 32 (Y): HA 5.011 5.011 4.904 0.107 RESID 32 (Y): C 174.803 174.803 174.401 0.402 RESID 32 (Y): CA 57.286 57.286 57.794 -0.508 RESID 32 (Y): CB 44.099 44.099 40.052 4.047 RESID 32 (Y): H 8.895 8.895 9.167 -0.272 RESID 33 (R): N 121.071 121.071 126.828 -5.757 RESID 33 (R): HA 5.818 5.818 5.703 0.115 RESID 33 (R): C 177.873 177.873 177.186 0.687 RESID 33 (R): CA 54.091 54.091 54.583 -0.492 RESID 33 (R): CB 34.188 34.188 32.769 1.419 RESID 33 (R): H 8.918 8.918 9.277 -0.359 RESID 34 (T): N 119.578 119.578 119.599 -0.021 RESID 34 (T): HA 5.060 5.060 4.680 0.380 RESID 34 (T): C 177.274 177.274 175.731 1.543 RESID 34 (T): CA 61.545 61.545 60.195 1.350 RESID 34 (T): CB 70.718 70.718 70.412 0.306 RESID 34 (T): H 9.583 9.583 9.077 0.506 RESID 35 (D): N 120.797 120.797 121.074 -0.277 RESID 35 (D): HA 4.509 4.509 4.450 0.059 RESID 35 (D): C 176.188 176.188 176.940 -0.752 RESID 35 (D): CA 57.777 57.777 56.974 0.803 RESID 35 (D): CB 40.741 40.741 40.785 -0.044 RESID 35 (D): H 9.601 9.601 8.998 0.603 RESID 36 (N): N 114.714 114.714 116.283 -1.569 RESID 36 (N): HA 4.736 4.736 4.709 0.027 RESID 36 (N): C 176.188 176.188 176.102 0.086 RESID 36 (N): CA 52.617 52.617 53.493 -0.876 RESID 36 (N): CB 37.792 37.792 38.561 -0.769 RESID 36 (N): H 7.824 7.824 8.563 -0.739 RESID 37 (G): N 108.692 108.692 107.427 1.265 RESID 37 (G): C 174.428 174.428 174.111 0.317 RESID 37 (G): CA 45.082 45.082 44.951 0.131 RESID 37 (G): H 8.520 8.520 8.132 0.388 RESID 38 (E): N 120.618 120.618 121.835 -1.217 RESID 38 (E): HA 4.135 4.135 4.125 0.010 RESID 38 (E): C 174.204 174.204 175.827 -1.623 RESID 38 (E): CA 58.023 58.023 56.440 1.583 RESID 38 (E): CB 31.239 31.239 30.048 1.191 RESID 38 (E): H 7.159 7.159 7.814 -0.655 RESID 39 (E): N 118.314 118.314 124.482 -6.168 RESID 39 (E): HA 5.592 5.592 4.858 0.734 RESID 39 (E): C 176.020 176.020 175.601 0.419 RESID 39 (E): CA 54.337 54.337 55.239 -0.902 RESID 39 (E): CB 33.451 33.451 31.034 2.417 RESID 39 (E): H 7.904 7.904 8.626 -0.722 RESID 40 (F): N 119.679 119.679 124.682 -5.003 RESID 40 (F): HA 4.736 4.736 4.766 -0.030 RESID 40 (F): C 174.410 174.410 174.842 -0.432 RESID 40 (F): CA 57.695 57.695 57.090 0.605 RESID 40 (F): CB 43.280 43.280 41.297 1.983 RESID 40 (F): H 9.181 9.181 9.364 -0.183 RESID 41 (E): N 121.828 121.828 124.895 -3.067 RESID 41 (E): HA 5.080 5.080 5.203 -0.123 RESID 41 (E): C 176.525 176.525 175.892 0.633 RESID 41 (E): CA 55.565 55.565 54.949 0.616 RESID 41 (E): CB 31.403 31.403 30.622 0.781 RESID 41 (E): H 8.741 8.741 8.849 -0.108 RESID 42 (V): N 127.341 127.341 117.986 9.355 RESID 42 (V): HA 4.495 4.495 4.498 -0.003 RESID 42 (V): C 172.949 172.949 173.231 -0.282 RESID 42 (V): CA 59.415 59.415 58.269 1.147 RESID 42 (V): CB 35.990 35.990 32.717 3.273 RESID 42 (V): H 9.393 9.393 8.875 0.518 RESID 43 (P): HA 5.179 5.179 4.485 0.694 RESID 43 (P): CA 61.545 61.545 62.791 -1.246 RESID 43 (P): CB 26.637 26.637 31.113 -4.476 RESID 44 (F): N 119.921 119.921 125.763 -5.842 RESID 44 (F): HA 4.568 4.568 4.597 -0.029 RESID 44 (F): C 175.046 175.046 175.713 -0.667 RESID 44 (F): CA 57.531 57.531 56.941 0.590 RESID 44 (F): CB 44.017 44.017 40.831 3.187 RESID 44 (F): H 8.901 8.901 8.059 0.842 RESID 45 (A): N 123.051 123.051 122.554 0.497 RESID 45 (A): HA 4.460 4.460 4.550 -0.090 RESID 45 (A): C 178.378 178.378 178.016 0.362 RESID 45 (A): CA 52.207 52.207 51.389 0.818 RESID 45 (A): CB 19.609 19.609 19.836 -0.227 RESID 45 (A): H 8.711 8.711 8.517 0.194 RESID 46 (D): N 119.600 119.600 118.951 0.649 RESID 46 (D): HA 4.312 4.312 4.470 -0.158 RESID 46 (D): C 175.945 175.945 176.269 -0.324 RESID 46 (D): CA 56.712 56.712 55.637 1.075 RESID 46 (D): CB 40.904 40.904 40.995 -0.090 RESID 46 (D): H 8.592 8.592 8.743 -0.151 RESID 47 (D): N 115.496 115.496 118.279 -2.783 RESID 47 (D): HA 4.558 4.558 4.570 -0.012 RESID 47 (D): C 175.776 175.776 175.597 0.179 RESID 47 (D): CA 53.272 53.272 54.611 -1.339 RESID 47 (D): CB 40.167 40.167 41.045 -0.878 RESID 47 (D): H 8.256 8.256 8.157 0.099 RESID 48 (A): N 122.516 122.516 122.769 -0.253 RESID 48 (A): HA 4.368 4.368 4.510 -0.142 RESID 48 (A): C 177.405 177.405 176.149 1.256 RESID 48 (A): CA 52.207 52.207 51.281 0.926 RESID 48 (A): CB 20.510 20.510 20.791 -0.281 RESID 48 (A): H 7.394 7.394 7.473 -0.079 RESID 49 (E): N 120.796 120.796 120.478 0.318 RESID 49 (E): HA 4.211 4.211 4.328 -0.117 RESID 49 (E): C 175.533 175.533 174.771 0.762 RESID 49 (E): CA 55.647 55.647 55.709 -0.062 RESID 49 (E): CB 30.093 30.093 30.328 -0.235 RESID 49 (E): H 8.227 8.227 8.330 -0.103 RESID 50 (I): N 127.078 127.078 122.651 4.427 RESID 50 (I): HA 3.474 3.474 4.326 -0.852 RESID 50 (I): C 174.859 174.859 174.530 0.329 RESID 50 (I): CA 58.105 58.105 56.704 1.401 RESID 50 (I): CB 37.464 37.464 37.102 0.362 RESID 50 (I): H 8.179 8.179 8.310 -0.131 RESID 51 (P): HA 4.716 4.716 4.674 0.042 RESID 51 (P): C 177.948 177.948 176.524 1.424 RESID 51 (P): CA 62.364 62.364 62.091 0.273 RESID 51 (P): CB 32.796 32.796 32.844 -0.048 RESID 52 (G): N 107.298 107.298 105.631 1.667 RESID 52 (G): C 174.410 174.410 173.805 0.605 RESID 52 (G): CA 46.802 46.802 45.025 1.777 RESID 52 (G): H 8.899 8.899 8.886 0.013 RESID 53 (T): N 110.516 110.516 111.515 -0.999 RESID 53 (T): HA 5.645 5.645 5.675 -0.030 RESID 53 (T): C 172.781 172.781 173.334 -0.553 RESID 53 (T): CA 59.579 59.579 60.172 -0.593 RESID 53 (T): CB 72.930 72.930 71.454 1.476 RESID 53 (T): H 7.661 7.661 7.551 0.110 RESID 54 (W): N 120.834 120.834 125.898 -5.064 RESID 54 (W): HA 4.460 4.460 4.623 -0.163 RESID 54 (W): C 174.222 174.222 173.608 0.614 RESID 54 (W): CA 56.057 56.057 56.235 -0.178 RESID 54 (W): CB 31.403 31.403 31.852 -0.449 RESID 54 (W): H 8.161 8.161 8.629 -0.468 RESID 55 (L): N 130.424 130.424 129.138 1.286 RESID 55 (L): HA 4.204 4.204 4.067 0.137 RESID 55 (L): C 175.177 175.177 175.673 -0.496 RESID 55 (L): CA 54.828 54.828 55.620 -0.792 RESID 55 (L): CB 39.921 39.921 40.841 -0.920 RESID 55 (L): H 7.360 7.360 7.996 -0.636 RESID 56 (C): N 125.442 125.442 125.751 -0.309 RESID 56 (C): HA 4.320 4.320 4.487 -0.167 RESID 56 (C): C 176.862 176.862 176.371 0.491 RESID 56 (C): CA 60.070 60.070 56.370 3.700 RESID 56 (C): CB 29.274 29.274 29.621 -0.347 RESID 56 (C): H 8.110 8.110 8.337 -0.227 RESID 57 (R): N 120.000 120.000 122.589 -2.589 RESID 57 (R): HA 4.007 4.007 4.029 -0.022 RESID 57 (R): C 175.608 175.608 176.052 -0.444 RESID 57 (R): CA 58.350 58.350 58.627 -0.277 RESID 57 (R): CB 29.847 29.847 29.687 0.160 RESID 57 (R): H 8.120 8.120 8.659 -0.539 RESID 58 (N): N 114.879 114.879 116.852 -1.973 RESID 58 (N): HA 4.627 4.627 4.721 -0.094 RESID 58 (N): C 175.982 175.982 175.872 0.110 RESID 58 (N): CA 52.453 52.453 52.737 -0.284 RESID 58 (N): CB 37.546 37.546 38.098 -0.552 RESID 58 (N): H 6.907 6.907 7.696 -0.789 RESID 59 (G): N 107.258 107.258 107.905 -0.647 RESID 59 (G): C 173.324 173.324 173.318 0.006 RESID 59 (G): CA 45.245 45.245 45.019 0.226 RESID 59 (G): H 8.222 8.222 8.062 0.160 RESID 60 (M): N 118.147 118.147 120.306 -2.159 RESID 60 (M): HA 4.539 4.539 4.737 -0.198 RESID 60 (M): C 174.353 174.353 174.521 -0.168 RESID 60 (M): CA 54.091 54.091 53.150 0.941 RESID 60 (M): CB 35.007 35.007 35.598 -0.591 RESID 60 (M): H 7.386 7.386 7.987 -0.601 RESID 61 (E): N 121.830 121.830 125.414 -3.584 RESID 61 (E): HA 4.519 4.519 4.320 0.199 RESID 61 (E): C 176.637 176.637 176.551 0.086 RESID 61 (E): CA 56.876 56.876 56.203 0.673 RESID 61 (E): CB 30.584 30.584 29.539 1.045 RESID 61 (E): H 8.742 8.742 8.754 -0.012 RESID 62 (G): N 116.891 116.891 113.614 3.277 RESID 62 (G): C 172.145 172.145 173.944 -1.799 RESID 62 (G): CA 44.344 44.344 45.157 -0.813 RESID 62 (G): H 9.783 9.783 8.671 1.112 RESID 63 (T): N 116.976 116.976 121.264 -4.288 RESID 63 (T): HA 5.060 5.060 5.258 -0.198 RESID 63 (T): C 174.709 174.709 174.679 0.030 RESID 63 (T): CA 62.036 62.036 61.701 0.335 RESID 63 (T): CB 71.128 71.128 70.109 1.019 RESID 63 (T): H 8.811 8.811 8.797 0.014 RESID 64 (L): N 129.784 129.784 130.051 -0.267 RESID 64 (L): HA 3.749 3.749 4.733 -0.984 RESID 64 (L): C 176.581 176.581 176.401 0.180 RESID 64 (L): CA 56.303 56.303 54.691 1.611 RESID 64 (L): CB 43.198 43.198 42.485 0.713 RESID 64 (L): H 8.178 8.178 9.003 -0.825 RESID 65 (I): N 127.682 127.682 127.794 -0.112 RESID 65 (I): HA 4.102 4.102 4.029 0.073 RESID 65 (I): C 175.720 175.720 175.500 0.220 RESID 65 (I): CA 61.381 61.381 61.515 -0.134 RESID 65 (I): CB 38.611 38.611 36.773 1.838 RESID 65 (I): H 8.713 8.713 8.099 0.614 RESID 66 (E): N 126.115 126.115 123.942 2.173 RESID 66 (E): HA 4.312 4.312 4.073 0.239 RESID 66 (E): C 176.562 176.562 175.302 1.260 RESID 66 (E): CA 56.630 56.630 57.038 -0.408 RESID 66 (E): CB 31.076 31.076 28.020 3.056 RESID 66 (E): H 8.392 8.392 8.705 -0.313 RESID 67 (G): N 109.600 109.600 108.571 1.029 RESID 67 (G): C 173.474 173.474 173.213 0.261 RESID 67 (G): CA 45.245 45.245 44.110 1.135 RESID 67 (G): H 8.330 8.330 8.387 -0.057 RESID 68 (D): N 120.192 120.192 120.694 -0.502 RESID 68 (D): HA 4.627 4.627 4.508 0.119 RESID 68 (D): C 175.926 175.926 176.503 -0.577 RESID 68 (D): CA 54.091 54.091 54.981 -0.890 RESID 68 (D): CB 41.396 41.396 41.246 0.150 RESID 68 (D): H 8.236 8.236 8.293 -0.057 RESID 69 (L): N 123.225 123.225 127.076 -3.851 RESID 69 (L): HA 4.608 4.608 4.693 -0.085 RESID 69 (L): C 175.233 175.233 175.050 0.183 RESID 69 (L): CA 53.190 53.190 51.879 1.311 RESID 69 (L): CB 41.887 41.887 43.080 -1.193 RESID 69 (L): H 8.130 8.130 8.138 -0.008 RESID 70 (P): HA 4.421 4.421 4.483 -0.062 RESID 70 (P): CA 63.224 63.224 63.010 0.214 RESID 70 (P): CB 32.189 32.189 31.885 0.304 N HA C CA CB H RESID 28 (Q): 0.389 -0.091 -0.282 0.837 0.942 0.586 RESID 29 (I): -2.393 0.263 -0.641 -0.917 0.998 -0.286 RESID 30 (A): -0.046 0.085 -0.599 -0.277 1.870 0.237 RESID 31 (R): -1.881 -0.092 0.776 -0.461 0.428 0.070 RESID 32 (Y): -5.818 0.107 0.402 -0.508 4.047 -0.272 RESID 33 (R): -5.757 0.115 0.687 -0.492 1.419 -0.359 RESID 34 (T): -0.021 0.380 1.543 1.350 0.306 0.506 RESID 35 (D): -0.277 0.059 -0.752 0.803 -0.044 0.603 RESID 36 (N): -1.569 0.027 0.086 -0.876 -0.769 -0.739 RESID 37 (G): 1.265 ----- 0.317 0.131 ----- 0.388 RESID 38 (E): -1.217 0.010 -1.623 1.583 1.191 -0.655 RESID 39 (E): -6.168 0.734 0.419 -0.902 2.417 -0.722 RESID 40 (F): -5.003 -0.030 -0.432 0.605 1.983 -0.183 RESID 41 (E): -3.067 -0.123 0.633 0.616 0.781 -0.108 RESID 42 (V): 9.355 -0.003 -0.282 1.147 3.273 0.518 RESID 43 (P): ----- 0.694 ----- -1.246 -4.476 ----- RESID 44 (F): -5.842 -0.029 -0.667 0.590 3.187 0.842 RESID 45 (A): 0.497 -0.090 0.362 0.818 -0.227 0.194 RESID 46 (D): 0.649 -0.158 -0.324 1.075 -0.090 -0.151 RESID 47 (D): -2.783 -0.012 0.179 -1.339 -0.878 0.099 RESID 48 (A): -0.253 -0.142 1.256 0.926 -0.281 -0.079 RESID 49 (E): 0.318 -0.117 0.762 -0.062 -0.235 -0.103 RESID 50 (I): 4.427 -0.852 0.329 1.401 0.362 -0.131 RESID 51 (P): ----- 0.042 1.424 0.273 -0.048 ----- RESID 52 (G): 1.667 ----- 0.605 1.777 ----- 0.013 RESID 53 (T): -0.999 -0.030 -0.553 -0.593 1.476 0.110 RESID 54 (W): -5.064 -0.163 0.614 -0.178 -0.449 -0.468 RESID 55 (L): 1.286 0.137 -0.496 -0.792 -0.920 -0.636 RESID 56 (C): -0.309 -0.167 0.491 3.700 -0.347 -0.227 RESID 57 (R): -2.589 -0.022 -0.444 -0.277 0.160 -0.539 RESID 58 (N): -1.973 -0.094 0.110 -0.284 -0.552 -0.789 RESID 59 (G): -0.647 ----- 0.006 0.226 ----- 0.160 RESID 60 (M): -2.159 -0.198 -0.168 0.941 -0.591 -0.601 RESID 61 (E): -3.584 0.199 0.086 0.673 1.045 -0.012 RESID 62 (G): 3.277 ----- -1.799 -0.813 ----- 1.112 RESID 63 (T): -4.288 -0.198 0.030 0.335 1.019 0.014 RESID 64 (L): -0.267 -0.984 0.180 1.611 0.713 -0.825 RESID 65 (I): -0.112 0.073 0.220 -0.134 1.838 0.614 RESID 66 (E): 2.173 0.239 1.260 -0.408 3.056 -0.313 RESID 67 (G): 1.029 ----- 0.261 1.135 ----- -0.057 RESID 68 (D): -0.502 0.119 -0.577 -0.890 0.150 -0.057 RESID 69 (L): -3.851 -0.085 0.183 1.311 -1.193 -0.008 RESID 70 (P): ----- -0.062 ----- 0.214 0.304 ----- DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 41 Average Difference: 1.104 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 49 Average Difference: -0.015 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.728 ppm Count: 42 Average Difference: -0.115 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 44 Average Difference: -0.262 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 39 Average Difference: -0.630 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 41 Average Difference: 0.077 +/- 0.476 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 123.291 -2.623 RESID 27 (R): HA 4.578 4.578 4.799 -0.221 RESID 27 (R): C 176.132 176.132 175.315 0.817 RESID 27 (R): CA 55.893 55.893 54.924 0.969 RESID 27 (R): CB 31.813 31.813 29.465 2.348 RESID 27 (R): H 8.320 8.320 8.404 -0.084 RESID 28 (Q): N 119.898 119.898 121.768 -1.870 RESID 28 (Q): HA 4.608 4.608 4.614 -0.006 RESID 28 (Q): C 174.372 174.372 174.228 0.144 RESID 28 (Q): CA 55.320 55.320 53.660 1.660 RESID 28 (Q): CB 31.403 31.403 32.023 -0.620 RESID 28 (Q): H 8.756 8.756 8.007 0.749 RESID 29 (I): N 122.828 122.828 120.796 2.032 RESID 29 (I): HA 4.598 4.598 4.246 0.352 RESID 29 (I): C 175.158 175.158 175.758 -0.600 RESID 29 (I): CA 59.825 59.825 60.513 -0.688 RESID 29 (I): CB 38.857 38.857 37.977 0.880 RESID 29 (I): H 8.433 8.433 8.458 -0.025 RESID 30 (A): N 131.643 131.643 131.551 0.092 RESID 30 (A): HA 4.578 4.578 4.541 0.037 RESID 30 (A): C 174.728 174.728 175.704 -0.976 RESID 30 (A): CA 50.487 50.487 50.550 -0.063 RESID 30 (A): CB 23.049 23.049 21.320 1.729 RESID 30 (A): H 8.801 8.801 8.514 0.287 RESID 31 (R): N 120.391 120.391 120.228 0.163 RESID 31 (R): HA 5.450 5.450 5.306 0.144 RESID 31 (R): C 176.076 176.076 175.442 0.634 RESID 31 (R): CA 54.400 54.400 54.564 -0.164 RESID 31 (R): CB 33.400 33.400 32.237 1.163 RESID 31 (R): H 8.285 8.285 8.211 0.074 RESID 32 (Y): N 119.947 119.947 124.643 -4.696 RESID 32 (Y): HA 5.011 5.011 4.881 0.130 RESID 32 (Y): C 174.803 174.803 174.439 0.364 RESID 32 (Y): CA 57.286 57.286 58.041 -0.755 RESID 32 (Y): CB 44.099 44.099 40.138 3.961 RESID 32 (Y): H 8.895 8.895 9.308 -0.413 RESID 33 (R): N 121.071 121.071 127.036 -5.965 RESID 33 (R): HA 5.818 5.818 5.199 0.619 RESID 33 (R): C 177.873 177.873 176.644 1.229 RESID 33 (R): CA 54.091 54.091 55.036 -0.945 RESID 33 (R): CB 34.188 34.188 32.728 1.460 RESID 33 (R): H 8.918 8.918 9.374 -0.456 RESID 34 (T): N 119.578 119.578 118.947 0.631 RESID 34 (T): HA 5.060 5.060 4.713 0.347 RESID 34 (T): C 177.274 177.274 175.425 1.849 RESID 34 (T): CA 61.545 61.545 60.938 0.607 RESID 34 (T): CB 70.718 70.718 70.964 -0.246 RESID 34 (T): H 9.583 9.583 9.129 0.454 RESID 35 (D): N 120.797 120.797 122.552 -1.755 RESID 35 (D): HA 4.509 4.509 4.480 0.029 RESID 35 (D): C 176.188 176.188 177.017 -0.829 RESID 35 (D): CA 57.777 57.777 56.424 1.353 RESID 35 (D): CB 40.741 40.741 40.754 -0.013 RESID 35 (D): H 9.601 9.601 8.627 0.974 RESID 36 (N): N 114.714 114.714 116.479 -1.765 RESID 36 (N): HA 4.736 4.736 4.660 0.076 RESID 36 (N): C 176.188 176.188 176.296 -0.108 RESID 36 (N): CA 52.617 52.617 53.871 -1.254 RESID 36 (N): CB 37.792 37.792 39.155 -1.363 RESID 36 (N): H 7.824 7.824 8.494 -0.670 RESID 37 (G): N 108.692 108.692 107.270 1.422 RESID 37 (G): C 174.428 174.428 174.402 0.026 RESID 37 (G): CA 45.082 45.082 45.014 0.068 RESID 37 (G): H 8.520 8.520 8.137 0.383 RESID 38 (E): N 120.618 120.618 122.078 -1.460 RESID 38 (E): HA 4.135 4.135 4.352 -0.217 RESID 38 (E): C 174.204 174.204 175.906 -1.702 RESID 38 (E): CA 58.023 58.023 55.822 2.201 RESID 38 (E): CB 31.239 31.239 30.255 0.984 RESID 38 (E): H 7.159 7.159 7.900 -0.741 RESID 39 (E): N 118.314 118.314 122.910 -4.596 RESID 39 (E): HA 5.592 5.592 5.048 0.544 RESID 39 (E): C 176.020 176.020 175.923 0.097 RESID 39 (E): CA 54.337 54.337 55.423 -1.086 RESID 39 (E): CB 33.451 33.451 31.534 1.917 RESID 39 (E): H 7.904 7.904 8.628 -0.724 RESID 40 (F): N 119.679 119.679 123.327 -3.648 RESID 40 (F): HA 4.736 4.736 4.823 -0.087 RESID 40 (F): C 174.410 174.410 174.642 -0.232 RESID 40 (F): CA 57.695 57.695 56.787 0.908 RESID 40 (F): CB 43.280 43.280 41.844 1.436 RESID 40 (F): H 9.181 9.181 9.360 -0.179 RESID 41 (E): N 121.828 121.828 124.361 -2.533 RESID 41 (E): HA 5.080 5.080 5.259 -0.179 RESID 41 (E): C 176.525 176.525 175.918 0.607 RESID 41 (E): CA 55.565 55.565 54.981 0.584 RESID 41 (E): CB 31.403 31.403 30.954 0.449 RESID 41 (E): H 8.741 8.741 8.795 -0.054 RESID 42 (V): N 127.341 127.341 116.672 10.669 RESID 42 (V): HA 4.495 4.495 4.427 0.068 RESID 42 (V): C 172.949 172.949 173.096 -0.147 RESID 42 (V): CA 59.415 59.415 58.261 1.154 RESID 42 (V): CB 35.990 35.990 32.827 3.163 RESID 42 (V): H 9.393 9.393 8.542 0.851 RESID 43 (P): HA 5.179 5.179 4.656 0.523 RESID 43 (P): CA 61.545 61.545 62.486 -0.941 RESID 43 (P): CB 26.637 26.637 30.648 -4.011 RESID 44 (F): N 119.921 119.921 124.774 -4.853 RESID 44 (F): HA 4.568 4.568 4.369 0.199 RESID 44 (F): C 175.046 175.046 176.120 -1.074 RESID 44 (F): CA 57.531 57.531 57.613 -0.082 RESID 44 (F): CB 44.017 44.017 39.843 4.174 RESID 44 (F): H 8.901 8.901 7.754 1.147 RESID 45 (A): N 123.051 123.051 123.873 -0.822 RESID 45 (A): HA 4.460 4.460 4.250 0.210 RESID 45 (A): C 178.378 178.378 178.194 0.184 RESID 45 (A): CA 52.207 52.207 52.404 -0.197 RESID 45 (A): CB 19.609 19.609 19.552 0.057 RESID 45 (A): H 8.711 8.711 8.566 0.145 RESID 46 (D): N 119.600 119.600 118.900 0.700 RESID 46 (D): HA 4.312 4.312 4.480 -0.168 RESID 46 (D): C 175.945 175.945 176.411 -0.466 RESID 46 (D): CA 56.712 56.712 56.712 0.000 RESID 46 (D): CB 40.904 40.904 41.027 -0.123 RESID 46 (D): H 8.592 8.592 8.751 -0.159 RESID 47 (D): N 115.496 115.496 114.384 1.112 RESID 47 (D): HA 4.558 4.558 4.507 0.051 RESID 47 (D): C 175.776 175.776 175.384 0.392 RESID 47 (D): CA 53.272 53.272 53.736 -0.464 RESID 47 (D): CB 40.167 40.167 40.190 -0.023 RESID 47 (D): H 8.256 8.256 8.232 0.024 RESID 48 (A): N 122.516 122.516 123.217 -0.701 RESID 48 (A): HA 4.368 4.368 4.454 -0.086 RESID 48 (A): C 177.405 177.405 176.214 1.191 RESID 48 (A): CA 52.207 52.207 51.323 0.884 RESID 48 (A): CB 20.510 20.510 20.357 0.153 RESID 48 (A): H 7.394 7.394 7.497 -0.103 RESID 49 (E): N 120.796 120.796 121.387 -0.591 RESID 49 (E): HA 4.211 4.211 4.342 -0.131 RESID 49 (E): C 175.533 175.533 175.373 0.160 RESID 49 (E): CA 55.647 55.647 55.443 0.204 RESID 49 (E): CB 30.093 30.093 30.401 -0.308 RESID 49 (E): H 8.227 8.227 8.348 -0.121 RESID 50 (I): N 127.078 127.078 123.427 3.651 RESID 50 (I): HA 3.474 3.474 4.151 -0.677 RESID 50 (I): C 174.859 174.859 174.539 0.320 RESID 50 (I): CA 58.105 58.105 58.154 -0.049 RESID 50 (I): CB 37.464 37.464 38.293 -0.829 RESID 50 (I): H 8.179 8.179 8.412 -0.233 RESID 51 (P): HA 4.716 4.716 4.846 -0.130 RESID 51 (P): C 177.948 177.948 177.245 0.703 RESID 51 (P): CA 62.364 62.364 62.092 0.272 RESID 51 (P): CB 32.796 32.796 33.200 -0.404 RESID 52 (G): N 107.298 107.298 106.279 1.019 RESID 52 (G): C 174.410 174.410 173.673 0.737 RESID 52 (G): CA 46.802 46.802 45.327 1.475 RESID 52 (G): H 8.899 8.899 8.920 -0.021 RESID 53 (T): N 110.516 110.516 110.558 -0.042 RESID 53 (T): HA 5.645 5.645 5.849 -0.204 RESID 53 (T): C 172.781 172.781 173.269 -0.488 RESID 53 (T): CA 59.579 59.579 59.663 -0.083 RESID 53 (T): CB 72.930 72.930 71.344 1.586 RESID 53 (T): H 7.661 7.661 7.693 -0.032 RESID 54 (W): N 120.834 120.834 127.501 -6.667 RESID 54 (W): HA 4.460 4.460 4.719 -0.259 RESID 54 (W): C 174.222 174.222 173.136 1.086 RESID 54 (W): CA 56.057 56.057 56.764 -0.707 RESID 54 (W): CB 31.403 31.403 32.048 -0.645 RESID 54 (W): H 8.161 8.161 8.587 -0.426 RESID 55 (L): N 130.424 130.424 127.849 2.575 RESID 55 (L): HA 4.204 4.204 4.240 -0.036 RESID 55 (L): C 175.177 175.177 175.920 -0.743 RESID 55 (L): CA 54.828 54.828 55.698 -0.870 RESID 55 (L): CB 39.921 39.921 41.605 -1.684 RESID 55 (L): H 7.360 7.360 7.934 -0.574 RESID 56 (C): N 125.442 125.442 125.522 -0.080 RESID 56 (C): HA 4.320 4.320 4.761 -0.441 RESID 56 (C): C 176.862 176.862 175.285 1.577 RESID 56 (C): CA 60.070 60.070 56.475 3.595 RESID 56 (C): CB 29.274 29.274 30.083 -0.809 RESID 56 (C): H 8.110 8.110 8.621 -0.511 RESID 57 (R): N 120.000 120.000 122.765 -2.765 RESID 57 (R): HA 4.007 4.007 4.059 -0.052 RESID 57 (R): C 175.608 175.608 175.940 -0.332 RESID 57 (R): CA 58.350 58.350 58.715 -0.365 RESID 57 (R): CB 29.847 29.847 29.663 0.184 RESID 57 (R): H 8.120 8.120 8.812 -0.692 RESID 58 (N): N 114.879 114.879 116.600 -1.721 RESID 58 (N): HA 4.627 4.627 4.714 -0.087 RESID 58 (N): C 175.982 175.982 175.947 0.035 RESID 58 (N): CA 52.453 52.453 52.772 -0.319 RESID 58 (N): CB 37.546 37.546 37.921 -0.375 RESID 58 (N): H 6.907 6.907 7.654 -0.747 RESID 59 (G): N 107.258 107.258 108.813 -1.555 RESID 59 (G): C 173.324 173.324 173.112 0.212 RESID 59 (G): CA 45.245 45.245 44.822 0.423 RESID 59 (G): H 8.222 8.222 8.094 0.128 RESID 60 (M): N 118.147 118.147 120.341 -2.194 RESID 60 (M): HA 4.539 4.539 4.702 -0.163 RESID 60 (M): C 174.353 174.353 174.440 -0.087 RESID 60 (M): CA 54.091 54.091 54.503 -0.412 RESID 60 (M): CB 35.007 35.007 35.057 -0.050 RESID 60 (M): H 7.386 7.386 7.866 -0.480 RESID 61 (E): N 121.830 121.830 125.252 -3.422 RESID 61 (E): HA 4.519 4.519 4.304 0.215 RESID 61 (E): C 176.637 176.637 176.667 -0.030 RESID 61 (E): CA 56.876 56.876 56.188 0.688 RESID 61 (E): CB 30.584 30.584 29.202 1.382 RESID 61 (E): H 8.742 8.742 8.818 -0.076 RESID 62 (G): N 116.891 116.891 113.036 3.855 RESID 62 (G): C 172.145 172.145 173.716 -1.571 RESID 62 (G): CA 44.344 44.344 44.956 -0.612 RESID 62 (G): H 9.783 9.783 8.606 1.177 RESID 63 (T): N 116.976 116.976 117.887 -0.911 RESID 63 (T): HA 5.060 5.060 5.479 -0.419 RESID 63 (T): C 174.709 174.709 174.539 0.170 RESID 63 (T): CA 62.036 62.036 61.521 0.515 RESID 63 (T): CB 71.128 71.128 71.109 0.019 RESID 63 (T): H 8.811 8.811 8.458 0.353 RESID 64 (L): N 129.784 129.784 130.136 -0.352 RESID 64 (L): HA 3.749 3.749 4.667 -0.918 RESID 64 (L): C 176.581 176.581 176.354 0.227 RESID 64 (L): CA 56.303 56.303 55.098 1.205 RESID 64 (L): CB 43.198 43.198 42.596 0.602 RESID 64 (L): H 8.178 8.178 8.963 -0.785 RESID 65 (I): N 127.682 127.682 127.481 0.201 RESID 65 (I): HA 4.102 4.102 3.917 0.185 RESID 65 (I): C 175.720 175.720 175.495 0.225 RESID 65 (I): CA 61.381 61.381 62.443 -1.062 RESID 65 (I): CB 38.611 38.611 36.371 2.240 RESID 65 (I): H 8.713 8.713 7.849 0.864 RESID 66 (E): N 126.115 126.115 123.365 2.750 RESID 66 (E): HA 4.312 4.312 4.059 0.253 RESID 66 (E): C 176.562 176.562 175.261 1.301 RESID 66 (E): CA 56.630 56.630 57.091 -0.461 RESID 66 (E): CB 31.076 31.076 27.459 3.617 RESID 66 (E): H 8.392 8.392 8.573 -0.181 RESID 67 (G): N 109.600 109.600 108.149 1.451 RESID 67 (G): C 173.474 173.474 172.900 0.574 RESID 67 (G): CA 45.245 45.245 44.135 1.110 RESID 67 (G): H 8.330 8.330 8.055 0.275 RESID 68 (D): N 120.192 120.192 120.868 -0.676 RESID 68 (D): HA 4.627 4.627 4.811 -0.184 RESID 68 (D): C 175.926 175.926 175.738 0.188 RESID 68 (D): CA 54.091 54.091 53.032 1.060 RESID 68 (D): CB 41.396 41.396 41.241 0.155 RESID 68 (D): H 8.236 8.236 8.480 -0.244 RESID 69 (L): N 123.225 123.225 127.842 -4.617 RESID 69 (L): HA 4.608 4.608 4.719 -0.111 RESID 69 (L): C 175.233 175.233 175.088 0.145 RESID 69 (L): CA 53.190 53.190 52.423 0.767 RESID 69 (L): CB 41.887 41.887 42.438 -0.551 RESID 69 (L): H 8.130 8.130 8.396 -0.266 RESID 70 (P): HA 4.421 4.421 4.471 -0.050 RESID 70 (P): CA 63.224 63.224 62.965 0.259 RESID 70 (P): CB 32.189 32.189 32.172 0.017 N HA C CA CB H RESID 28 (Q): -1.870 -0.006 0.144 1.660 -0.620 0.749 RESID 29 (I): 2.032 0.352 -0.600 -0.688 0.880 -0.025 RESID 30 (A): 0.092 0.037 -0.976 -0.063 1.729 0.287 RESID 31 (R): 0.163 0.144 0.634 -0.164 1.163 0.074 RESID 32 (Y): -4.696 0.130 0.364 -0.755 3.961 -0.413 RESID 33 (R): -5.965 0.619 1.229 -0.945 1.460 -0.456 RESID 34 (T): 0.631 0.347 1.849 0.607 -0.246 0.454 RESID 35 (D): -1.755 0.029 -0.829 1.353 -0.013 0.974 RESID 36 (N): -1.765 0.076 -0.108 -1.254 -1.363 -0.670 RESID 37 (G): 1.422 ----- 0.026 0.068 ----- 0.383 RESID 38 (E): -1.460 -0.217 -1.702 2.201 0.984 -0.741 RESID 39 (E): -4.596 0.544 0.097 -1.086 1.917 -0.724 RESID 40 (F): -3.648 -0.087 -0.232 0.908 1.436 -0.179 RESID 41 (E): -2.533 -0.179 0.607 0.584 0.449 -0.054 RESID 42 (V): 10.669 0.068 -0.147 1.154 3.163 0.851 RESID 43 (P): ----- 0.523 ----- -0.941 -4.011 ----- RESID 44 (F): -4.853 0.199 -1.074 -0.082 4.174 1.147 RESID 45 (A): -0.822 0.210 0.184 -0.197 0.057 0.145 RESID 46 (D): 0.700 -0.168 -0.466 0.000 -0.123 -0.159 RESID 47 (D): 1.112 0.051 0.392 -0.464 -0.023 0.024 RESID 48 (A): -0.701 -0.086 1.191 0.884 0.153 -0.103 RESID 49 (E): -0.591 -0.131 0.160 0.204 -0.308 -0.121 RESID 50 (I): 3.651 -0.677 0.320 -0.049 -0.829 -0.233 RESID 51 (P): ----- -0.130 0.703 0.272 -0.404 ----- RESID 52 (G): 1.019 ----- 0.737 1.475 ----- -0.021 RESID 53 (T): -0.042 -0.204 -0.488 -0.083 1.586 -0.032 RESID 54 (W): -6.667 -0.259 1.086 -0.707 -0.645 -0.426 RESID 55 (L): 2.575 -0.036 -0.743 -0.870 -1.684 -0.574 RESID 56 (C): -0.080 -0.441 1.577 3.595 -0.809 -0.511 RESID 57 (R): -2.765 -0.052 -0.332 -0.365 0.184 -0.692 RESID 58 (N): -1.721 -0.087 0.035 -0.319 -0.375 -0.747 RESID 59 (G): -1.555 ----- 0.212 0.423 ----- 0.128 RESID 60 (M): -2.194 -0.163 -0.087 -0.412 -0.050 -0.480 RESID 61 (E): -3.422 0.215 -0.030 0.688 1.382 -0.076 RESID 62 (G): 3.855 ----- -1.571 -0.612 ----- 1.177 RESID 63 (T): -0.911 -0.419 0.170 0.515 0.019 0.353 RESID 64 (L): -0.352 -0.918 0.227 1.205 0.602 -0.785 RESID 65 (I): 0.201 0.185 0.225 -1.062 2.240 0.864 RESID 66 (E): 2.750 0.253 1.301 -0.461 3.617 -0.181 RESID 67 (G): 1.451 ----- 0.574 1.110 ----- 0.275 RESID 68 (D): -0.676 -0.184 0.188 1.060 0.155 -0.244 RESID 69 (L): -4.617 -0.111 0.145 0.767 -0.551 -0.266 RESID 70 (P): ----- -0.050 ----- 0.259 0.017 ----- DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 41 Average Difference: 0.745 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 49 Average Difference: -0.001 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 42 Average Difference: -0.138 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 44 Average Difference: -0.236 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 39 Average Difference: -0.554 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 41 Average Difference: 0.027 +/- 0.529 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 117.843 2.825 RESID 27 (R): HA 4.578 4.578 4.037 0.541 RESID 27 (R): C 176.132 176.132 174.906 1.226 RESID 27 (R): CA 55.893 55.893 56.986 -1.093 RESID 27 (R): CB 31.813 31.813 28.161 3.652 RESID 27 (R): H 8.320 8.320 8.655 -0.335 RESID 28 (Q): N 119.898 119.898 115.798 4.100 RESID 28 (Q): HA 4.608 4.608 4.582 0.026 RESID 28 (Q): C 174.372 174.372 174.436 -0.064 RESID 28 (Q): CA 55.320 55.320 54.796 0.524 RESID 28 (Q): CB 31.403 31.403 30.211 1.192 RESID 28 (Q): H 8.756 8.756 8.027 0.729 RESID 29 (I): N 122.828 122.828 121.978 0.850 RESID 29 (I): HA 4.598 4.598 4.272 0.326 RESID 29 (I): C 175.158 175.158 175.749 -0.591 RESID 29 (I): CA 59.825 59.825 60.449 -0.624 RESID 29 (I): CB 38.857 38.857 38.546 0.311 RESID 29 (I): H 8.433 8.433 8.489 -0.056 RESID 30 (A): N 131.643 131.643 131.133 0.510 RESID 30 (A): HA 4.578 4.578 4.522 0.056 RESID 30 (A): C 174.728 174.728 175.334 -0.606 RESID 30 (A): CA 50.487 50.487 50.778 -0.291 RESID 30 (A): CB 23.049 23.049 21.211 1.838 RESID 30 (A): H 8.801 8.801 8.689 0.112 RESID 31 (R): N 120.391 120.391 122.641 -2.250 RESID 31 (R): HA 5.450 5.450 5.448 0.002 RESID 31 (R): C 176.076 176.076 175.116 0.960 RESID 31 (R): CA 54.400 54.400 54.830 -0.429 RESID 31 (R): CB 33.400 33.400 32.629 0.771 RESID 31 (R): H 8.285 8.285 8.204 0.081 RESID 32 (Y): N 119.947 119.947 127.216 -7.269 RESID 32 (Y): HA 5.011 5.011 5.017 -0.006 RESID 32 (Y): C 174.803 174.803 174.609 0.194 RESID 32 (Y): CA 57.286 57.286 56.996 0.290 RESID 32 (Y): CB 44.099 44.099 40.066 4.033 RESID 32 (Y): H 8.895 8.895 9.226 -0.331 RESID 33 (R): N 121.071 121.071 126.586 -5.515 RESID 33 (R): HA 5.818 5.818 5.871 -0.053 RESID 33 (R): C 177.873 177.873 177.161 0.712 RESID 33 (R): CA 54.091 54.091 54.486 -0.395 RESID 33 (R): CB 34.188 34.188 32.970 1.218 RESID 33 (R): H 8.918 8.918 9.372 -0.454 RESID 34 (T): N 119.578 119.578 118.715 0.863 RESID 34 (T): HA 5.060 5.060 4.650 0.410 RESID 34 (T): C 177.274 177.274 175.956 1.318 RESID 34 (T): CA 61.545 61.545 60.513 1.032 RESID 34 (T): CB 70.718 70.718 70.693 0.025 RESID 34 (T): H 9.583 9.583 9.057 0.526 RESID 35 (D): N 120.797 120.797 120.779 0.018 RESID 35 (D): HA 4.509 4.509 4.436 0.073 RESID 35 (D): C 176.188 176.188 177.173 -0.985 RESID 35 (D): CA 57.777 57.777 56.771 1.006 RESID 35 (D): CB 40.741 40.741 40.672 0.069 RESID 35 (D): H 9.601 9.601 8.572 1.029 RESID 36 (N): N 114.714 114.714 116.895 -2.181 RESID 36 (N): HA 4.736 4.736 4.731 0.005 RESID 36 (N): C 176.188 176.188 176.027 0.161 RESID 36 (N): CA 52.617 52.617 53.089 -0.472 RESID 36 (N): CB 37.792 37.792 38.981 -1.189 RESID 36 (N): H 7.824 7.824 7.807 0.017 RESID 37 (G): N 108.692 108.692 107.748 0.944 RESID 37 (G): C 174.428 174.428 174.312 0.116 RESID 37 (G): CA 45.082 45.082 45.169 -0.087 RESID 37 (G): H 8.520 8.520 8.080 0.440 RESID 38 (E): N 120.618 120.618 120.695 -0.077 RESID 38 (E): HA 4.135 4.135 4.210 -0.075 RESID 38 (E): C 174.204 174.204 175.918 -1.714 RESID 38 (E): CA 58.023 58.023 56.885 1.138 RESID 38 (E): CB 31.239 31.239 30.414 0.825 RESID 38 (E): H 7.159 7.159 7.772 -0.613 RESID 39 (E): N 118.314 118.314 122.789 -4.475 RESID 39 (E): HA 5.592 5.592 4.978 0.614 RESID 39 (E): C 176.020 176.020 175.773 0.247 RESID 39 (E): CA 54.337 54.337 55.230 -0.893 RESID 39 (E): CB 33.451 33.451 31.587 1.864 RESID 39 (E): H 7.904 7.904 8.491 -0.587 RESID 40 (F): N 119.679 119.679 123.791 -4.112 RESID 40 (F): HA 4.736 4.736 4.825 -0.089 RESID 40 (F): C 174.410 174.410 174.838 -0.428 RESID 40 (F): CA 57.695 57.695 56.762 0.933 RESID 40 (F): CB 43.280 43.280 41.577 1.703 RESID 40 (F): H 9.181 9.181 9.205 -0.024 RESID 41 (E): N 121.828 121.828 124.815 -2.987 RESID 41 (E): HA 5.080 5.080 5.493 -0.413 RESID 41 (E): C 176.525 176.525 176.011 0.514 RESID 41 (E): CA 55.565 55.565 55.056 0.508 RESID 41 (E): CB 31.403 31.403 30.999 0.404 RESID 41 (E): H 8.741 8.741 8.852 -0.111 RESID 42 (V): N 127.341 127.341 117.757 9.584 RESID 42 (V): HA 4.495 4.495 4.497 -0.002 RESID 42 (V): C 172.949 172.949 173.196 -0.247 RESID 42 (V): CA 59.415 59.415 58.687 0.728 RESID 42 (V): CB 35.990 35.990 33.632 2.358 RESID 42 (V): H 9.393 9.393 8.865 0.528 RESID 43 (P): HA 5.179 5.179 4.650 0.529 RESID 43 (P): CA 61.545 61.545 62.601 -1.056 RESID 43 (P): CB 26.637 26.637 31.188 -4.551 RESID 44 (F): N 119.921 119.921 124.489 -4.568 RESID 44 (F): HA 4.568 4.568 4.438 0.130 RESID 44 (F): C 175.046 175.046 175.960 -0.914 RESID 44 (F): CA 57.531 57.531 57.725 -0.194 RESID 44 (F): CB 44.017 44.017 40.169 3.848 RESID 44 (F): H 8.901 8.901 7.921 0.980 RESID 45 (A): N 123.051 123.051 124.288 -1.237 RESID 45 (A): HA 4.460 4.460 4.441 0.019 RESID 45 (A): C 178.378 178.378 178.448 -0.070 RESID 45 (A): CA 52.207 52.207 51.742 0.465 RESID 45 (A): CB 19.609 19.609 19.728 -0.119 RESID 45 (A): H 8.711 8.711 8.309 0.402 RESID 46 (D): N 119.600 119.600 121.512 -1.912 RESID 46 (D): HA 4.312 4.312 4.438 -0.126 RESID 46 (D): C 175.945 175.945 175.785 0.160 RESID 46 (D): CA 56.712 56.712 54.927 1.785 RESID 46 (D): CB 40.904 40.904 40.712 0.191 RESID 46 (D): H 8.592 8.592 8.801 -0.209 RESID 47 (D): N 115.496 115.496 119.469 -3.973 RESID 47 (D): HA 4.558 4.558 4.573 -0.015 RESID 47 (D): C 175.776 175.776 175.566 0.210 RESID 47 (D): CA 53.272 53.272 54.369 -1.097 RESID 47 (D): CB 40.167 40.167 40.844 -0.678 RESID 47 (D): H 8.256 8.256 8.287 -0.031 RESID 48 (A): N 122.516 122.516 122.780 -0.264 RESID 48 (A): HA 4.368 4.368 4.488 -0.120 RESID 48 (A): C 177.405 177.405 176.180 1.225 RESID 48 (A): CA 52.207 52.207 51.477 0.730 RESID 48 (A): CB 20.510 20.510 20.686 -0.176 RESID 48 (A): H 7.394 7.394 7.440 -0.046 RESID 49 (E): N 120.796 120.796 118.824 1.972 RESID 49 (E): HA 4.211 4.211 4.257 -0.046 RESID 49 (E): C 175.533 175.533 175.542 -0.009 RESID 49 (E): CA 55.647 55.647 55.930 -0.283 RESID 49 (E): CB 30.093 30.093 30.462 -0.369 RESID 49 (E): H 8.227 8.227 8.321 -0.094 RESID 50 (I): N 127.078 127.078 123.396 3.682 RESID 50 (I): HA 3.474 3.474 4.225 -0.751 RESID 50 (I): C 174.859 174.859 173.920 0.939 RESID 50 (I): CA 58.105 58.105 57.125 0.980 RESID 50 (I): CB 37.464 37.464 37.428 0.036 RESID 50 (I): H 8.179 8.179 8.262 -0.083 RESID 51 (P): HA 4.716 4.716 4.857 -0.141 RESID 51 (P): C 177.948 177.948 177.591 0.357 RESID 51 (P): CA 62.364 62.364 62.016 0.348 RESID 51 (P): CB 32.796 32.796 33.363 -0.567 RESID 52 (G): N 107.298 107.298 105.952 1.346 RESID 52 (G): C 174.410 174.410 173.089 1.321 RESID 52 (G): CA 46.802 46.802 44.885 1.917 RESID 52 (G): H 8.899 8.899 8.825 0.074 RESID 53 (T): N 110.516 110.516 109.528 0.988 RESID 53 (T): HA 5.645 5.645 5.743 -0.098 RESID 53 (T): C 172.781 172.781 173.217 -0.436 RESID 53 (T): CA 59.579 59.579 59.380 0.198 RESID 53 (T): CB 72.930 72.930 71.821 1.109 RESID 53 (T): H 7.661 7.661 7.584 0.077 RESID 54 (W): N 120.834 120.834 127.027 -6.193 RESID 54 (W): HA 4.460 4.460 4.644 -0.184 RESID 54 (W): C 174.222 174.222 173.321 0.901 RESID 54 (W): CA 56.057 56.057 56.532 -0.475 RESID 54 (W): CB 31.403 31.403 32.648 -1.245 RESID 54 (W): H 8.161 8.161 8.488 -0.327 RESID 55 (L): N 130.424 130.424 127.429 2.995 RESID 55 (L): HA 4.204 4.204 4.070 0.134 RESID 55 (L): C 175.177 175.177 175.591 -0.414 RESID 55 (L): CA 54.828 54.828 55.827 -0.999 RESID 55 (L): CB 39.921 39.921 41.560 -1.639 RESID 55 (L): H 7.360 7.360 7.956 -0.596 RESID 56 (C): N 125.442 125.442 126.579 -1.137 RESID 56 (C): HA 4.320 4.320 4.574 -0.254 RESID 56 (C): C 176.862 176.862 175.759 1.103 RESID 56 (C): CA 60.070 60.070 56.367 3.703 RESID 56 (C): CB 29.274 29.274 29.850 -0.576 RESID 56 (C): H 8.110 8.110 8.422 -0.312 RESID 57 (R): N 120.000 120.000 123.374 -3.374 RESID 57 (R): HA 4.007 4.007 4.106 -0.099 RESID 57 (R): C 175.608 175.608 176.614 -1.006 RESID 57 (R): CA 58.350 58.350 58.361 -0.011 RESID 57 (R): CB 29.847 29.847 29.505 0.342 RESID 57 (R): H 8.120 8.120 8.878 -0.758 RESID 58 (N): N 114.879 114.879 115.654 -0.775 RESID 58 (N): HA 4.627 4.627 4.724 -0.098 RESID 58 (N): C 175.982 175.982 176.038 -0.056 RESID 58 (N): CA 52.453 52.453 52.979 -0.526 RESID 58 (N): CB 37.546 37.546 38.143 -0.597 RESID 58 (N): H 6.907 6.907 7.729 -0.822 RESID 59 (G): N 107.258 107.258 108.555 -1.297 RESID 59 (G): C 173.324 173.324 173.132 0.192 RESID 59 (G): CA 45.245 45.245 44.807 0.438 RESID 59 (G): H 8.222 8.222 8.168 0.054 RESID 60 (M): N 118.147 118.147 120.455 -2.308 RESID 60 (M): HA 4.539 4.539 4.706 -0.167 RESID 60 (M): C 174.353 174.353 174.445 -0.092 RESID 60 (M): CA 54.091 54.091 54.472 -0.381 RESID 60 (M): CB 35.007 35.007 35.060 -0.053 RESID 60 (M): H 7.386 7.386 7.833 -0.447 RESID 61 (E): N 121.830 121.830 124.677 -2.847 RESID 61 (E): HA 4.519 4.519 4.467 0.052 RESID 61 (E): C 176.637 176.637 176.818 -0.181 RESID 61 (E): CA 56.876 56.876 55.922 0.954 RESID 61 (E): CB 30.584 30.584 29.398 1.186 RESID 61 (E): H 8.742 8.742 8.782 -0.040 RESID 62 (G): N 116.891 116.891 112.763 4.128 RESID 62 (G): C 172.145 172.145 173.753 -1.608 RESID 62 (G): CA 44.344 44.344 44.963 -0.619 RESID 62 (G): H 9.783 9.783 8.258 1.525 RESID 63 (T): N 116.976 116.976 120.701 -3.725 RESID 63 (T): HA 5.060 5.060 5.300 -0.240 RESID 63 (T): C 174.709 174.709 174.769 -0.060 RESID 63 (T): CA 62.036 62.036 61.428 0.608 RESID 63 (T): CB 71.128 71.128 69.993 1.135 RESID 63 (T): H 8.811 8.811 8.927 -0.116 RESID 64 (L): N 129.784 129.784 130.126 -0.342 RESID 64 (L): HA 3.749 3.749 4.796 -1.047 RESID 64 (L): C 176.581 176.581 176.360 0.221 RESID 64 (L): CA 56.303 56.303 54.715 1.588 RESID 64 (L): CB 43.198 43.198 42.627 0.571 RESID 64 (L): H 8.178 8.178 8.941 -0.763 RESID 65 (I): N 127.682 127.682 127.857 -0.175 RESID 65 (I): HA 4.102 4.102 3.993 0.109 RESID 65 (I): C 175.720 175.720 175.233 0.487 RESID 65 (I): CA 61.381 61.381 61.616 -0.235 RESID 65 (I): CB 38.611 38.611 36.456 2.155 RESID 65 (I): H 8.713 8.713 8.072 0.641 RESID 66 (E): N 126.115 126.115 123.485 2.630 RESID 66 (E): HA 4.312 4.312 4.056 0.256 RESID 66 (E): C 176.562 176.562 175.211 1.351 RESID 66 (E): CA 56.630 56.630 57.152 -0.522 RESID 66 (E): CB 31.076 31.076 28.117 2.959 RESID 66 (E): H 8.392 8.392 8.458 -0.066 RESID 67 (G): N 109.600 109.600 110.398 -0.798 RESID 67 (G): C 173.474 173.474 173.371 0.103 RESID 67 (G): CA 45.245 45.245 44.618 0.627 RESID 67 (G): H 8.330 8.330 8.106 0.224 RESID 68 (D): N 120.192 120.192 120.577 -0.385 RESID 68 (D): HA 4.627 4.627 4.620 0.007 RESID 68 (D): C 175.926 175.926 176.605 -0.679 RESID 68 (D): CA 54.091 54.091 55.073 -0.982 RESID 68 (D): CB 41.396 41.396 42.358 -0.962 RESID 68 (D): H 8.236 8.236 8.473 -0.237 RESID 69 (L): N 123.225 123.225 118.996 4.229 RESID 69 (L): HA 4.608 4.608 4.798 -0.190 RESID 69 (L): C 175.233 175.233 175.026 0.207 RESID 69 (L): CA 53.190 53.190 52.387 0.803 RESID 69 (L): CB 41.887 41.887 41.745 0.142 RESID 69 (L): H 8.130 8.130 8.081 0.049 RESID 70 (P): HA 4.421 4.421 4.540 -0.119 RESID 70 (P): CA 63.224 63.224 63.045 0.179 RESID 70 (P): CB 32.189 32.189 32.063 0.126 N HA C CA CB H RESID 28 (Q): 4.100 0.026 -0.064 0.524 1.192 0.729 RESID 29 (I): 0.850 0.326 -0.591 -0.624 0.311 -0.056 RESID 30 (A): 0.510 0.056 -0.606 -0.291 1.838 0.112 RESID 31 (R): -2.250 0.002 0.960 -0.429 0.771 0.081 RESID 32 (Y): -7.269 -0.006 0.194 0.290 4.033 -0.331 RESID 33 (R): -5.515 -0.053 0.712 -0.395 1.218 -0.454 RESID 34 (T): 0.863 0.410 1.318 1.032 0.025 0.526 RESID 35 (D): 0.018 0.073 -0.985 1.006 0.069 1.029 RESID 36 (N): -2.181 0.005 0.161 -0.472 -1.189 0.017 RESID 37 (G): 0.944 ----- 0.116 -0.087 ----- 0.440 RESID 38 (E): -0.077 -0.075 -1.714 1.138 0.825 -0.613 RESID 39 (E): -4.475 0.614 0.247 -0.893 1.864 -0.587 RESID 40 (F): -4.112 -0.089 -0.428 0.933 1.703 -0.024 RESID 41 (E): -2.987 -0.413 0.514 0.508 0.404 -0.111 RESID 42 (V): 9.584 -0.002 -0.247 0.728 2.358 0.528 RESID 43 (P): ----- 0.529 ----- -1.056 -4.551 ----- RESID 44 (F): -4.568 0.130 -0.914 -0.194 3.848 0.980 RESID 45 (A): -1.237 0.019 -0.070 0.465 -0.119 0.402 RESID 46 (D): -1.912 -0.126 0.160 1.785 0.191 -0.209 RESID 47 (D): -3.973 -0.015 0.210 -1.097 -0.678 -0.031 RESID 48 (A): -0.264 -0.120 1.225 0.730 -0.176 -0.046 RESID 49 (E): 1.972 -0.046 -0.009 -0.283 -0.369 -0.094 RESID 50 (I): 3.682 -0.751 0.939 0.980 0.036 -0.083 RESID 51 (P): ----- -0.141 0.357 0.348 -0.567 ----- RESID 52 (G): 1.346 ----- 1.321 1.917 ----- 0.074 RESID 53 (T): 0.988 -0.098 -0.436 0.198 1.109 0.077 RESID 54 (W): -6.193 -0.184 0.901 -0.475 -1.245 -0.327 RESID 55 (L): 2.995 0.134 -0.414 -0.999 -1.639 -0.596 RESID 56 (C): -1.137 -0.254 1.103 3.703 -0.576 -0.312 RESID 57 (R): -3.374 -0.099 -1.006 -0.011 0.342 -0.758 RESID 58 (N): -0.775 -0.098 -0.056 -0.526 -0.597 -0.822 RESID 59 (G): -1.297 ----- 0.192 0.438 ----- 0.054 RESID 60 (M): -2.308 -0.167 -0.092 -0.381 -0.053 -0.447 RESID 61 (E): -2.847 0.052 -0.181 0.954 1.186 -0.040 RESID 62 (G): 4.128 ----- -1.608 -0.619 ----- 1.525 RESID 63 (T): -3.725 -0.240 -0.060 0.608 1.135 -0.116 RESID 64 (L): -0.342 -1.047 0.221 1.588 0.571 -0.763 RESID 65 (I): -0.175 0.109 0.487 -0.235 2.155 0.641 RESID 66 (E): 2.630 0.256 1.351 -0.522 2.959 -0.066 RESID 67 (G): -0.798 ----- 0.103 0.627 ----- 0.224 RESID 68 (D): -0.385 0.007 -0.679 -0.982 -0.962 -0.237 RESID 69 (L): 4.229 -0.190 0.207 0.803 0.142 0.049 RESID 70 (P): ----- -0.119 ----- 0.179 0.126 ----- DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 41 Average Difference: 0.549 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 49 Average Difference: 0.011 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.753 ppm Count: 42 Average Difference: -0.097 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 44 Average Difference: -0.223 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 39 Average Difference: -0.547 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 41 Average Difference: -0.001 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 120.651 0.017 RESID 27 (R): HA 4.578 4.578 3.919 0.659 RESID 27 (R): C 176.132 176.132 174.855 1.277 RESID 27 (R): CA 55.893 55.893 57.019 -1.126 RESID 27 (R): CB 31.813 31.813 29.123 2.690 RESID 27 (R): H 8.320 8.320 9.172 -0.852 RESID 28 (Q): N 119.898 119.898 120.202 -0.304 RESID 28 (Q): HA 4.608 4.608 4.700 -0.092 RESID 28 (Q): C 174.372 174.372 174.426 -0.054 RESID 28 (Q): CA 55.320 55.320 54.268 1.052 RESID 28 (Q): CB 31.403 31.403 31.059 0.344 RESID 28 (Q): H 8.756 8.756 7.985 0.771 RESID 29 (I): N 122.828 122.828 124.205 -1.377 RESID 29 (I): HA 4.598 4.598 4.457 0.141 RESID 29 (I): C 175.158 175.158 175.359 -0.201 RESID 29 (I): CA 59.825 59.825 60.390 -0.565 RESID 29 (I): CB 38.857 38.857 38.464 0.393 RESID 29 (I): H 8.433 8.433 8.792 -0.359 RESID 30 (A): N 131.643 131.643 129.927 1.716 RESID 30 (A): HA 4.578 4.578 4.558 0.020 RESID 30 (A): C 174.728 174.728 175.286 -0.558 RESID 30 (A): CA 50.487 50.487 50.856 -0.369 RESID 30 (A): CB 23.049 23.049 20.728 2.321 RESID 30 (A): H 8.801 8.801 8.770 0.031 RESID 31 (R): N 120.391 120.391 120.719 -0.328 RESID 31 (R): HA 5.450 5.450 5.583 -0.133 RESID 31 (R): C 176.076 176.076 175.310 0.766 RESID 31 (R): CA 54.400 54.400 54.750 -0.350 RESID 31 (R): CB 33.400 33.400 32.280 1.120 RESID 31 (R): H 8.285 8.285 8.066 0.219 RESID 32 (Y): N 119.947 119.947 123.814 -3.867 RESID 32 (Y): HA 5.011 5.011 4.908 0.103 RESID 32 (Y): C 174.803 174.803 174.446 0.357 RESID 32 (Y): CA 57.286 57.286 57.693 -0.407 RESID 32 (Y): CB 44.099 44.099 40.246 3.853 RESID 32 (Y): H 8.895 8.895 8.821 0.074 RESID 33 (R): N 121.071 121.071 126.526 -5.455 RESID 33 (R): HA 5.818 5.818 5.407 0.411 RESID 33 (R): C 177.873 177.873 176.837 1.036 RESID 33 (R): CA 54.091 54.091 54.865 -0.774 RESID 33 (R): CB 34.188 34.188 32.833 1.355 RESID 33 (R): H 8.918 8.918 9.358 -0.440 RESID 34 (T): N 119.578 119.578 120.678 -1.100 RESID 34 (T): HA 5.060 5.060 4.646 0.414 RESID 34 (T): C 177.274 177.274 175.695 1.579 RESID 34 (T): CA 61.545 61.545 60.230 1.315 RESID 34 (T): CB 70.718 70.718 69.942 0.776 RESID 34 (T): H 9.583 9.583 9.152 0.431 RESID 35 (D): N 120.797 120.797 119.385 1.412 RESID 35 (D): HA 4.509 4.509 4.491 0.018 RESID 35 (D): C 176.188 176.188 176.693 -0.505 RESID 35 (D): CA 57.777 57.777 56.800 0.977 RESID 35 (D): CB 40.741 40.741 40.873 -0.133 RESID 35 (D): H 9.601 9.601 8.625 0.976 RESID 36 (N): N 114.714 114.714 116.082 -1.368 RESID 36 (N): HA 4.736 4.736 4.761 -0.025 RESID 36 (N): C 176.188 176.188 176.052 0.136 RESID 36 (N): CA 52.617 52.617 53.308 -0.691 RESID 36 (N): CB 37.792 37.792 39.143 -1.351 RESID 36 (N): H 7.824 7.824 8.093 -0.269 RESID 37 (G): N 108.692 108.692 107.870 0.822 RESID 37 (G): C 174.428 174.428 173.601 0.827 RESID 37 (G): CA 45.082 45.082 45.138 -0.056 RESID 37 (G): H 8.520 8.520 8.204 0.316 RESID 38 (E): N 120.618 120.618 121.017 -0.399 RESID 38 (E): HA 4.135 4.135 4.299 -0.164 RESID 38 (E): C 174.204 174.204 175.867 -1.663 RESID 38 (E): CA 58.023 58.023 55.278 2.745 RESID 38 (E): CB 31.239 31.239 29.450 1.789 RESID 38 (E): H 7.159 7.159 8.086 -0.927 RESID 39 (E): N 118.314 118.314 123.324 -5.010 RESID 39 (E): HA 5.592 5.592 4.832 0.760 RESID 39 (E): C 176.020 176.020 175.371 0.649 RESID 39 (E): CA 54.337 54.337 54.864 -0.527 RESID 39 (E): CB 33.451 33.451 30.518 2.933 RESID 39 (E): H 7.904 7.904 8.536 -0.632 RESID 40 (F): N 119.679 119.679 122.481 -2.802 RESID 40 (F): HA 4.736 4.736 4.827 -0.091 RESID 40 (F): C 174.410 174.410 174.663 -0.253 RESID 40 (F): CA 57.695 57.695 57.091 0.604 RESID 40 (F): CB 43.280 43.280 42.508 0.772 RESID 40 (F): H 9.181 9.181 9.354 -0.173 RESID 41 (E): N 121.828 121.828 122.295 -0.467 RESID 41 (E): HA 5.080 5.080 5.422 -0.342 RESID 41 (E): C 176.525 176.525 175.735 0.790 RESID 41 (E): CA 55.565 55.565 54.575 0.990 RESID 41 (E): CB 31.403 31.403 31.818 -0.415 RESID 41 (E): H 8.741 8.741 8.670 0.071 RESID 42 (V): N 127.341 127.341 117.024 10.317 RESID 42 (V): HA 4.495 4.495 4.597 -0.102 RESID 42 (V): C 172.949 172.949 173.460 -0.511 RESID 42 (V): CA 59.415 59.415 58.472 0.943 RESID 42 (V): CB 35.990 35.990 33.107 2.883 RESID 42 (V): H 9.393 9.393 8.769 0.624 RESID 43 (P): HA 5.179 5.179 4.741 0.438 RESID 43 (P): CA 61.545 61.545 62.950 -1.405 RESID 43 (P): CB 26.637 26.637 31.059 -4.422 RESID 44 (F): N 119.921 119.921 125.245 -5.324 RESID 44 (F): HA 4.568 4.568 4.536 0.032 RESID 44 (F): C 175.046 175.046 175.785 -0.739 RESID 44 (F): CA 57.531 57.531 56.992 0.539 RESID 44 (F): CB 44.017 44.017 40.732 3.285 RESID 44 (F): H 8.901 8.901 8.250 0.651 RESID 45 (A): N 123.051 123.051 122.252 0.799 RESID 45 (A): HA 4.460 4.460 4.606 -0.146 RESID 45 (A): C 178.378 178.378 178.110 0.268 RESID 45 (A): CA 52.207 52.207 51.566 0.641 RESID 45 (A): CB 19.609 19.609 19.603 0.006 RESID 45 (A): H 8.711 8.711 8.572 0.139 RESID 46 (D): N 119.600 119.600 120.967 -1.367 RESID 46 (D): HA 4.312 4.312 4.742 -0.430 RESID 46 (D): C 175.945 175.945 176.084 -0.139 RESID 46 (D): CA 56.712 56.712 55.044 1.668 RESID 46 (D): CB 40.904 40.904 40.685 0.219 RESID 46 (D): H 8.592 8.592 8.905 -0.313 RESID 47 (D): N 115.496 115.496 116.208 -0.712 RESID 47 (D): HA 4.558 4.558 4.632 -0.074 RESID 47 (D): C 175.776 175.776 175.316 0.460 RESID 47 (D): CA 53.272 53.272 53.522 -0.249 RESID 47 (D): CB 40.167 40.167 40.380 -0.213 RESID 47 (D): H 8.256 8.256 8.111 0.145 RESID 48 (A): N 122.516 122.516 122.688 -0.172 RESID 48 (A): HA 4.368 4.368 4.460 -0.092 RESID 48 (A): C 177.405 177.405 175.861 1.544 RESID 48 (A): CA 52.207 52.207 51.023 1.184 RESID 48 (A): CB 20.510 20.510 20.752 -0.242 RESID 48 (A): H 7.394 7.394 7.430 -0.036 RESID 49 (E): N 120.796 120.796 119.518 1.278 RESID 49 (E): HA 4.211 4.211 4.251 -0.040 RESID 49 (E): C 175.533 175.533 175.288 0.245 RESID 49 (E): CA 55.647 55.647 55.732 -0.085 RESID 49 (E): CB 30.093 30.093 30.171 -0.078 RESID 49 (E): H 8.227 8.227 8.334 -0.107 RESID 50 (I): N 127.078 127.078 123.385 3.693 RESID 50 (I): HA 3.474 3.474 4.208 -0.734 RESID 50 (I): C 174.859 174.859 174.160 0.699 RESID 50 (I): CA 58.105 58.105 56.899 1.206 RESID 50 (I): CB 37.464 37.464 37.401 0.063 RESID 50 (I): H 8.179 8.179 8.440 -0.261 RESID 51 (P): HA 4.716 4.716 4.646 0.070 RESID 51 (P): C 177.948 177.948 177.365 0.583 RESID 51 (P): CA 62.364 62.364 62.364 0.000 RESID 51 (P): CB 32.796 32.796 33.202 -0.406 RESID 52 (G): N 107.298 107.298 106.358 0.940 RESID 52 (G): C 174.410 174.410 173.259 1.151 RESID 52 (G): CA 46.802 46.802 45.048 1.754 RESID 52 (G): H 8.899 8.899 8.875 0.024 RESID 53 (T): N 110.516 110.516 110.977 -0.461 RESID 53 (T): HA 5.645 5.645 5.832 -0.187 RESID 53 (T): C 172.781 172.781 173.173 -0.392 RESID 53 (T): CA 59.579 59.579 59.839 -0.260 RESID 53 (T): CB 72.930 72.930 71.203 1.727 RESID 53 (T): H 7.661 7.661 7.642 0.019 RESID 54 (W): N 120.834 120.834 126.190 -5.356 RESID 54 (W): HA 4.460 4.460 4.514 -0.054 RESID 54 (W): C 174.222 174.222 173.615 0.607 RESID 54 (W): CA 56.057 56.057 57.155 -1.098 RESID 54 (W): CB 31.403 31.403 31.400 0.003 RESID 54 (W): H 8.161 8.161 8.724 -0.563 RESID 55 (L): N 130.424 130.424 127.713 2.711 RESID 55 (L): HA 4.204 4.204 4.186 0.018 RESID 55 (L): C 175.177 175.177 175.456 -0.279 RESID 55 (L): CA 54.828 54.828 55.689 -0.861 RESID 55 (L): CB 39.921 39.921 41.954 -2.033 RESID 55 (L): H 7.360 7.360 7.862 -0.502 RESID 56 (C): N 125.442 125.442 126.439 -0.997 RESID 56 (C): HA 4.320 4.320 4.598 -0.278 RESID 56 (C): C 176.862 176.862 175.820 1.042 RESID 56 (C): CA 60.070 60.070 56.384 3.686 RESID 56 (C): CB 29.274 29.274 29.905 -0.631 RESID 56 (C): H 8.110 8.110 8.492 -0.382 RESID 57 (R): N 120.000 120.000 123.112 -3.112 RESID 57 (R): HA 4.007 4.007 4.007 -0.000 RESID 57 (R): C 175.608 175.608 176.745 -1.137 RESID 57 (R): CA 58.350 58.350 58.584 -0.235 RESID 57 (R): CB 29.847 29.847 29.619 0.228 RESID 57 (R): H 8.120 8.120 8.590 -0.470 RESID 58 (N): N 114.879 114.879 114.649 0.230 RESID 58 (N): HA 4.627 4.627 4.678 -0.051 RESID 58 (N): C 175.982 175.982 176.064 -0.082 RESID 58 (N): CA 52.453 52.453 52.995 -0.542 RESID 58 (N): CB 37.546 37.546 37.599 -0.053 RESID 58 (N): H 6.907 6.907 7.610 -0.703 RESID 59 (G): N 107.258 107.258 106.954 0.304 RESID 59 (G): C 173.324 173.324 173.446 -0.122 RESID 59 (G): CA 45.245 45.245 44.832 0.413 RESID 59 (G): H 8.222 8.222 8.023 0.199 RESID 60 (M): N 118.147 118.147 120.424 -2.277 RESID 60 (M): HA 4.539 4.539 4.701 -0.162 RESID 60 (M): C 174.353 174.353 174.470 -0.117 RESID 60 (M): CA 54.091 54.091 53.197 0.894 RESID 60 (M): CB 35.007 35.007 35.587 -0.580 RESID 60 (M): H 7.386 7.386 8.289 -0.903 RESID 61 (E): N 121.830 121.830 125.541 -3.711 RESID 61 (E): HA 4.519 4.519 4.317 0.202 RESID 61 (E): C 176.637 176.637 176.292 0.345 RESID 61 (E): CA 56.876 56.876 56.044 0.832 RESID 61 (E): CB 30.584 30.584 30.135 0.449 RESID 61 (E): H 8.742 8.742 8.732 0.010 RESID 62 (G): N 116.891 116.891 114.772 2.119 RESID 62 (G): C 172.145 172.145 173.363 -1.218 RESID 62 (G): CA 44.344 44.344 44.814 -0.470 RESID 62 (G): H 9.783 9.783 8.764 1.019 RESID 63 (T): N 116.976 116.976 118.589 -1.613 RESID 63 (T): HA 5.060 5.060 5.378 -0.318 RESID 63 (T): C 174.709 174.709 174.449 0.260 RESID 63 (T): CA 62.036 62.036 61.222 0.814 RESID 63 (T): CB 71.128 71.128 71.289 -0.161 RESID 63 (T): H 8.811 8.811 8.653 0.158 RESID 64 (L): N 129.784 129.784 129.882 -0.098 RESID 64 (L): HA 3.749 3.749 4.956 -1.207 RESID 64 (L): C 176.581 176.581 176.673 -0.092 RESID 64 (L): CA 56.303 56.303 54.504 1.799 RESID 64 (L): CB 43.198 43.198 42.754 0.444 RESID 64 (L): H 8.178 8.178 8.934 -0.756 RESID 65 (I): N 127.682 127.682 126.939 0.743 RESID 65 (I): HA 4.102 4.102 3.831 0.271 RESID 65 (I): C 175.720 175.720 175.220 0.500 RESID 65 (I): CA 61.381 61.381 62.461 -1.080 RESID 65 (I): CB 38.611 38.611 36.710 1.901 RESID 65 (I): H 8.713 8.713 7.973 0.740 RESID 66 (E): N 126.115 126.115 123.103 3.012 RESID 66 (E): HA 4.312 4.312 3.997 0.315 RESID 66 (E): C 176.562 176.562 175.448 1.114 RESID 66 (E): CA 56.630 56.630 56.826 -0.196 RESID 66 (E): CB 31.076 31.076 27.951 3.126 RESID 66 (E): H 8.392 8.392 8.455 -0.063 RESID 67 (G): N 109.600 109.600 109.560 0.040 RESID 67 (G): C 173.474 173.474 173.279 0.195 RESID 67 (G): CA 45.245 45.245 44.421 0.824 RESID 67 (G): H 8.330 8.330 8.327 0.003 RESID 68 (D): N 120.192 120.192 121.330 -1.138 RESID 68 (D): HA 4.627 4.627 4.758 -0.132 RESID 68 (D): C 175.926 175.926 176.023 -0.097 RESID 68 (D): CA 54.091 54.091 53.627 0.464 RESID 68 (D): CB 41.396 41.396 41.831 -0.435 RESID 68 (D): H 8.236 8.236 8.134 0.102 RESID 69 (L): N 123.225 123.225 122.146 1.079 RESID 69 (L): HA 4.608 4.608 5.064 -0.456 RESID 69 (L): C 175.233 175.233 175.137 0.096 RESID 69 (L): CA 53.190 53.190 51.941 1.249 RESID 69 (L): CB 41.887 41.887 41.686 0.201 RESID 69 (L): H 8.130 8.130 8.186 -0.056 RESID 70 (P): HA 4.421 4.421 4.461 -0.040 RESID 70 (P): CA 63.224 63.224 63.032 0.192 RESID 70 (P): CB 32.189 32.189 32.285 -0.097 N HA C CA CB H RESID 28 (Q): -0.304 -0.092 -0.054 1.052 0.344 0.771 RESID 29 (I): -1.377 0.141 -0.201 -0.565 0.393 -0.359 RESID 30 (A): 1.716 0.020 -0.558 -0.369 2.321 0.031 RESID 31 (R): -0.328 -0.133 0.766 -0.350 1.120 0.219 RESID 32 (Y): -3.867 0.103 0.357 -0.407 3.853 0.074 RESID 33 (R): -5.455 0.411 1.036 -0.774 1.355 -0.440 RESID 34 (T): -1.100 0.414 1.579 1.315 0.776 0.431 RESID 35 (D): 1.412 0.018 -0.505 0.977 -0.133 0.976 RESID 36 (N): -1.368 -0.025 0.136 -0.691 -1.351 -0.269 RESID 37 (G): 0.822 ----- 0.827 -0.056 ----- 0.316 RESID 38 (E): -0.399 -0.164 -1.663 2.745 1.789 -0.927 RESID 39 (E): -5.010 0.760 0.649 -0.527 2.933 -0.632 RESID 40 (F): -2.802 -0.091 -0.253 0.604 0.772 -0.173 RESID 41 (E): -0.467 -0.342 0.790 0.990 -0.415 0.071 RESID 42 (V): 10.317 -0.102 -0.511 0.943 2.883 0.624 RESID 43 (P): ----- 0.438 ----- -1.405 -4.422 ----- RESID 44 (F): -5.324 0.032 -0.739 0.539 3.285 0.651 RESID 45 (A): 0.799 -0.146 0.268 0.641 0.006 0.139 RESID 46 (D): -1.367 -0.430 -0.139 1.668 0.219 -0.313 RESID 47 (D): -0.712 -0.074 0.460 -0.249 -0.213 0.145 RESID 48 (A): -0.172 -0.092 1.544 1.184 -0.242 -0.036 RESID 49 (E): 1.278 -0.040 0.245 -0.085 -0.078 -0.107 RESID 50 (I): 3.693 -0.734 0.699 1.206 0.063 -0.261 RESID 51 (P): ----- 0.070 0.583 0.000 -0.406 ----- RESID 52 (G): 0.940 ----- 1.151 1.754 ----- 0.024 RESID 53 (T): -0.461 -0.187 -0.392 -0.260 1.727 0.019 RESID 54 (W): -5.356 -0.054 0.607 -1.098 0.003 -0.563 RESID 55 (L): 2.711 0.018 -0.279 -0.861 -2.033 -0.502 RESID 56 (C): -0.997 -0.278 1.042 3.686 -0.631 -0.382 RESID 57 (R): -3.112 -0.000 -1.137 -0.235 0.228 -0.470 RESID 58 (N): 0.230 -0.051 -0.082 -0.542 -0.053 -0.703 RESID 59 (G): 0.304 ----- -0.122 0.413 ----- 0.199 RESID 60 (M): -2.277 -0.162 -0.117 0.894 -0.580 -0.903 RESID 61 (E): -3.711 0.202 0.345 0.832 0.449 0.010 RESID 62 (G): 2.119 ----- -1.218 -0.470 ----- 1.019 RESID 63 (T): -1.613 -0.318 0.260 0.814 -0.161 0.158 RESID 64 (L): -0.098 -1.207 -0.092 1.799 0.444 -0.756 RESID 65 (I): 0.743 0.271 0.500 -1.080 1.901 0.740 RESID 66 (E): 3.012 0.315 1.114 -0.196 3.126 -0.063 RESID 67 (G): 0.040 ----- 0.195 0.824 ----- 0.003 RESID 68 (D): -1.138 -0.132 -0.097 0.464 -0.435 0.102 RESID 69 (L): 1.079 -0.456 0.096 1.249 0.201 -0.056 RESID 70 (P): ----- -0.040 ----- 0.192 -0.097 ----- DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 41 Average Difference: 0.429 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 49 Average Difference: 0.034 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 42 Average Difference: -0.199 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 44 Average Difference: -0.351 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.655 ppm Count: 39 Average Difference: -0.555 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 41 Average Difference: 0.050 +/- 0.493 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 121.507 -0.839 RESID 27 (R): HA 4.578 4.578 4.596 -0.018 RESID 27 (R): C 176.132 176.132 175.382 0.750 RESID 27 (R): CA 55.893 55.893 55.582 0.311 RESID 27 (R): CB 31.813 31.813 29.546 2.268 RESID 27 (R): H 8.320 8.320 8.532 -0.212 RESID 28 (Q): N 119.898 119.898 121.121 -1.223 RESID 28 (Q): HA 4.608 4.608 4.583 0.025 RESID 28 (Q): C 174.372 174.372 174.900 -0.528 RESID 28 (Q): CA 55.320 55.320 53.981 1.339 RESID 28 (Q): CB 31.403 31.403 30.941 0.462 RESID 28 (Q): H 8.756 8.756 7.931 0.825 RESID 29 (I): N 122.828 122.828 121.571 1.257 RESID 29 (I): HA 4.598 4.598 4.410 0.188 RESID 29 (I): C 175.158 175.158 175.791 -0.633 RESID 29 (I): CA 59.825 59.825 60.528 -0.703 RESID 29 (I): CB 38.857 38.857 38.315 0.542 RESID 29 (I): H 8.433 8.433 8.496 -0.063 RESID 30 (A): N 131.643 131.643 131.353 0.290 RESID 30 (A): HA 4.578 4.578 4.513 0.065 RESID 30 (A): C 174.728 174.728 175.712 -0.984 RESID 30 (A): CA 50.487 50.487 50.608 -0.121 RESID 30 (A): CB 23.049 23.049 21.188 1.861 RESID 30 (A): H 8.801 8.801 8.720 0.081 RESID 31 (R): N 120.391 120.391 120.585 -0.194 RESID 31 (R): HA 5.450 5.450 5.237 0.213 RESID 31 (R): C 176.076 176.076 175.304 0.772 RESID 31 (R): CA 54.400 54.400 54.786 -0.386 RESID 31 (R): CB 33.400 33.400 32.256 1.144 RESID 31 (R): H 8.285 8.285 8.177 0.108 RESID 32 (Y): N 119.947 119.947 124.968 -5.021 RESID 32 (Y): HA 5.011 5.011 4.966 0.045 RESID 32 (Y): C 174.803 174.803 174.624 0.179 RESID 32 (Y): CA 57.286 57.286 57.070 0.216 RESID 32 (Y): CB 44.099 44.099 39.976 4.123 RESID 32 (Y): H 8.895 8.895 9.376 -0.481 RESID 33 (R): N 121.071 121.071 127.218 -6.147 RESID 33 (R): HA 5.818 5.818 5.112 0.706 RESID 33 (R): C 177.873 177.873 176.729 1.144 RESID 33 (R): CA 54.091 54.091 55.036 -0.945 RESID 33 (R): CB 34.188 34.188 32.523 1.665 RESID 33 (R): H 8.918 8.918 9.356 -0.438 RESID 34 (T): N 119.578 119.578 119.930 -0.352 RESID 34 (T): HA 5.060 5.060 4.797 0.263 RESID 34 (T): C 177.274 177.274 175.603 1.671 RESID 34 (T): CA 61.545 61.545 60.943 0.602 RESID 34 (T): CB 70.718 70.718 70.908 -0.190 RESID 34 (T): H 9.583 9.583 8.961 0.622 RESID 35 (D): N 120.797 120.797 122.932 -2.135 RESID 35 (D): HA 4.509 4.509 4.359 0.150 RESID 35 (D): C 176.188 176.188 177.022 -0.834 RESID 35 (D): CA 57.777 57.777 57.073 0.704 RESID 35 (D): CB 40.741 40.741 41.179 -0.438 RESID 35 (D): H 9.601 9.601 8.858 0.743 RESID 36 (N): N 114.714 114.714 114.011 0.703 RESID 36 (N): HA 4.736 4.736 4.607 0.129 RESID 36 (N): C 176.188 176.188 175.894 0.294 RESID 36 (N): CA 52.617 52.617 53.043 -0.426 RESID 36 (N): CB 37.792 37.792 38.506 -0.714 RESID 36 (N): H 7.824 7.824 8.250 -0.426 RESID 37 (G): N 108.692 108.692 107.246 1.446 RESID 37 (G): C 174.428 174.428 174.091 0.337 RESID 37 (G): CA 45.082 45.082 44.883 0.199 RESID 37 (G): H 8.520 8.520 8.173 0.347 RESID 38 (E): N 120.618 120.618 122.358 -1.740 RESID 38 (E): HA 4.135 4.135 4.247 -0.112 RESID 38 (E): C 174.204 174.204 175.857 -1.653 RESID 38 (E): CA 58.023 58.023 55.560 2.463 RESID 38 (E): CB 31.239 31.239 29.775 1.464 RESID 38 (E): H 7.159 7.159 7.929 -0.770 RESID 39 (E): N 118.314 118.314 124.317 -6.003 RESID 39 (E): HA 5.592 5.592 4.885 0.707 RESID 39 (E): C 176.020 176.020 175.769 0.251 RESID 39 (E): CA 54.337 54.337 55.620 -1.282 RESID 39 (E): CB 33.451 33.451 31.001 2.450 RESID 39 (E): H 7.904 7.904 8.692 -0.788 RESID 40 (F): N 119.679 119.679 124.453 -4.774 RESID 40 (F): HA 4.736 4.736 4.816 -0.080 RESID 40 (F): C 174.410 174.410 174.793 -0.383 RESID 40 (F): CA 57.695 57.695 56.940 0.755 RESID 40 (F): CB 43.280 43.280 41.445 1.835 RESID 40 (F): H 9.181 9.181 9.440 -0.259 RESID 41 (E): N 121.828 121.828 124.969 -3.141 RESID 41 (E): HA 5.080 5.080 5.405 -0.325 RESID 41 (E): C 176.525 176.525 175.982 0.543 RESID 41 (E): CA 55.565 55.565 55.051 0.514 RESID 41 (E): CB 31.403 31.403 31.218 0.185 RESID 41 (E): H 8.741 8.741 8.860 -0.119 RESID 42 (V): N 127.341 127.341 117.229 10.112 RESID 42 (V): HA 4.495 4.495 4.506 -0.011 RESID 42 (V): C 172.949 172.949 173.306 -0.357 RESID 42 (V): CA 59.415 59.415 58.799 0.616 RESID 42 (V): CB 35.990 35.990 33.129 2.861 RESID 42 (V): H 9.393 9.393 8.784 0.609 RESID 43 (P): HA 5.179 5.179 4.511 0.668 RESID 43 (P): CA 61.545 61.545 62.580 -1.035 RESID 43 (P): CB 26.637 26.637 30.897 -4.260 RESID 44 (F): N 119.921 119.921 126.034 -6.113 RESID 44 (F): HA 4.568 4.568 4.421 0.147 RESID 44 (F): C 175.046 175.046 175.934 -0.888 RESID 44 (F): CA 57.531 57.531 57.861 -0.330 RESID 44 (F): CB 44.017 44.017 39.866 4.151 RESID 44 (F): H 8.901 8.901 7.892 1.009 RESID 45 (A): N 123.051 123.051 122.204 0.847 RESID 45 (A): HA 4.460 4.460 4.419 0.041 RESID 45 (A): C 178.378 178.378 178.569 -0.191 RESID 45 (A): CA 52.207 52.207 51.924 0.283 RESID 45 (A): CB 19.609 19.609 20.013 -0.404 RESID 45 (A): H 8.711 8.711 8.437 0.274 RESID 46 (D): N 119.600 119.600 117.555 2.045 RESID 46 (D): HA 4.312 4.312 4.666 -0.354 RESID 46 (D): C 175.945 175.945 176.632 -0.687 RESID 46 (D): CA 56.712 56.712 55.855 0.857 RESID 46 (D): CB 40.904 40.904 41.045 -0.141 RESID 46 (D): H 8.592 8.592 8.626 -0.034 RESID 47 (D): N 115.496 115.496 116.468 -0.972 RESID 47 (D): HA 4.558 4.558 4.557 0.001 RESID 47 (D): C 175.776 175.776 174.878 0.898 RESID 47 (D): CA 53.272 53.272 53.645 -0.373 RESID 47 (D): CB 40.167 40.167 40.093 0.074 RESID 47 (D): H 8.256 8.256 8.145 0.111 RESID 48 (A): N 122.516 122.516 123.070 -0.554 RESID 48 (A): HA 4.368 4.368 4.592 -0.224 RESID 48 (A): C 177.405 177.405 176.205 1.200 RESID 48 (A): CA 52.207 52.207 51.476 0.731 RESID 48 (A): CB 20.510 20.510 21.035 -0.525 RESID 48 (A): H 7.394 7.394 7.238 0.156 RESID 49 (E): N 120.796 120.796 120.493 0.303 RESID 49 (E): HA 4.211 4.211 4.431 -0.220 RESID 49 (E): C 175.533 175.533 175.348 0.185 RESID 49 (E): CA 55.647 55.647 55.188 0.459 RESID 49 (E): CB 30.093 30.093 31.234 -1.141 RESID 49 (E): H 8.227 8.227 8.294 -0.067 RESID 50 (I): N 127.078 127.078 121.954 5.124 RESID 50 (I): HA 3.474 3.474 4.171 -0.697 RESID 50 (I): C 174.859 174.859 173.928 0.931 RESID 50 (I): CA 58.105 58.105 57.330 0.775 RESID 50 (I): CB 37.464 37.464 37.092 0.372 RESID 50 (I): H 8.179 8.179 8.447 -0.268 RESID 51 (P): HA 4.716 4.716 4.973 -0.257 RESID 51 (P): C 177.948 177.948 177.596 0.352 RESID 51 (P): CA 62.364 62.364 62.136 0.228 RESID 51 (P): CB 32.796 32.796 33.406 -0.610 RESID 52 (G): N 107.298 107.298 106.613 0.685 RESID 52 (G): C 174.410 174.410 173.422 0.988 RESID 52 (G): CA 46.802 46.802 45.254 1.548 RESID 52 (G): H 8.899 8.899 8.638 0.261 RESID 53 (T): N 110.516 110.516 111.102 -0.586 RESID 53 (T): HA 5.645 5.645 5.648 -0.003 RESID 53 (T): C 172.781 172.781 173.305 -0.524 RESID 53 (T): CA 59.579 59.579 60.304 -0.725 RESID 53 (T): CB 72.930 72.930 71.234 1.696 RESID 53 (T): H 7.661 7.661 7.666 -0.005 RESID 54 (W): N 120.834 120.834 126.001 -5.167 RESID 54 (W): HA 4.460 4.460 4.689 -0.229 RESID 54 (W): C 174.222 174.222 173.499 0.723 RESID 54 (W): CA 56.057 56.057 56.697 -0.640 RESID 54 (W): CB 31.403 31.403 31.910 -0.507 RESID 54 (W): H 8.161 8.161 8.459 -0.298 RESID 55 (L): N 130.424 130.424 127.563 2.861 RESID 55 (L): HA 4.204 4.204 4.110 0.094 RESID 55 (L): C 175.177 175.177 175.322 -0.145 RESID 55 (L): CA 54.828 54.828 55.792 -0.964 RESID 55 (L): CB 39.921 39.921 41.764 -1.843 RESID 55 (L): H 7.360 7.360 7.939 -0.579 RESID 56 (C): N 125.442 125.442 125.132 0.310 RESID 56 (C): HA 4.320 4.320 4.643 -0.323 RESID 56 (C): C 176.862 176.862 176.088 0.774 RESID 56 (C): CA 60.070 60.070 56.311 3.759 RESID 56 (C): CB 29.274 29.274 30.130 -0.856 RESID 56 (C): H 8.110 8.110 8.148 -0.038 RESID 57 (R): N 120.000 120.000 122.349 -2.349 RESID 57 (R): HA 4.007 4.007 4.043 -0.036 RESID 57 (R): C 175.608 175.608 176.660 -1.052 RESID 57 (R): CA 58.350 58.350 59.134 -0.784 RESID 57 (R): CB 29.847 29.847 30.041 -0.194 RESID 57 (R): H 8.120 8.120 8.714 -0.594 RESID 58 (N): N 114.879 114.879 115.069 -0.190 RESID 58 (N): HA 4.627 4.627 4.708 -0.081 RESID 58 (N): C 175.982 175.982 175.881 0.101 RESID 58 (N): CA 52.453 52.453 52.809 -0.356 RESID 58 (N): CB 37.546 37.546 37.626 -0.079 RESID 58 (N): H 6.907 6.907 7.643 -0.736 RESID 59 (G): N 107.258 107.258 108.234 -0.976 RESID 59 (G): C 173.324 173.324 173.488 -0.164 RESID 59 (G): CA 45.245 45.245 45.036 0.209 RESID 59 (G): H 8.222 8.222 8.000 0.222 RESID 60 (M): N 118.147 118.147 121.277 -3.130 RESID 60 (M): HA 4.539 4.539 4.574 -0.035 RESID 60 (M): C 174.353 174.353 174.851 -0.498 RESID 60 (M): CA 54.091 54.091 54.455 -0.364 RESID 60 (M): CB 35.007 35.007 34.047 0.960 RESID 60 (M): H 7.386 7.386 7.581 -0.195 RESID 61 (E): N 121.830 121.830 125.904 -4.074 RESID 61 (E): HA 4.519 4.519 4.327 0.192 RESID 61 (E): C 176.637 176.637 176.720 -0.083 RESID 61 (E): CA 56.876 56.876 55.948 0.928 RESID 61 (E): CB 30.584 30.584 29.170 1.414 RESID 61 (E): H 8.742 8.742 8.695 0.047 RESID 62 (G): N 116.891 116.891 112.872 4.019 RESID 62 (G): C 172.145 172.145 173.657 -1.512 RESID 62 (G): CA 44.344 44.344 45.100 -0.756 RESID 62 (G): H 9.783 9.783 8.360 1.423 RESID 63 (T): N 116.976 116.976 120.640 -3.664 RESID 63 (T): HA 5.060 5.060 5.329 -0.269 RESID 63 (T): C 174.709 174.709 174.796 -0.087 RESID 63 (T): CA 62.036 62.036 61.798 0.238 RESID 63 (T): CB 71.128 71.128 70.297 0.830 RESID 63 (T): H 8.811 8.811 8.456 0.355 RESID 64 (L): N 129.784 129.784 129.834 -0.050 RESID 64 (L): HA 3.749 3.749 4.934 -1.185 RESID 64 (L): C 176.581 176.581 176.275 0.306 RESID 64 (L): CA 56.303 56.303 54.622 1.681 RESID 64 (L): CB 43.198 43.198 42.571 0.627 RESID 64 (L): H 8.178 8.178 8.945 -0.767 RESID 65 (I): N 127.682 127.682 126.158 1.524 RESID 65 (I): HA 4.102 4.102 3.976 0.126 RESID 65 (I): C 175.720 175.720 175.461 0.259 RESID 65 (I): CA 61.381 61.381 61.718 -0.337 RESID 65 (I): CB 38.611 38.611 37.568 1.043 RESID 65 (I): H 8.713 8.713 7.957 0.756 RESID 66 (E): N 126.115 126.115 124.045 2.070 RESID 66 (E): HA 4.312 4.312 3.966 0.346 RESID 66 (E): C 176.562 176.562 175.149 1.413 RESID 66 (E): CA 56.630 56.630 56.968 -0.338 RESID 66 (E): CB 31.076 31.076 28.544 2.532 RESID 66 (E): H 8.392 8.392 8.907 -0.515 RESID 67 (G): N 109.600 109.600 110.223 -0.623 RESID 67 (G): C 173.474 173.474 172.817 0.657 RESID 67 (G): CA 45.245 45.245 44.736 0.509 RESID 67 (G): H 8.330 8.330 8.118 0.212 RESID 68 (D): N 120.192 120.192 121.426 -1.234 RESID 68 (D): HA 4.627 4.627 4.685 -0.058 RESID 68 (D): C 175.926 175.926 176.321 -0.395 RESID 68 (D): CA 54.091 54.091 53.977 0.114 RESID 68 (D): CB 41.396 41.396 41.843 -0.447 RESID 68 (D): H 8.236 8.236 8.056 0.180 RESID 69 (L): N 123.225 123.225 127.389 -4.164 RESID 69 (L): HA 4.608 4.608 4.491 0.117 RESID 69 (L): C 175.233 175.233 175.323 -0.090 RESID 69 (L): CA 53.190 53.190 52.973 0.217 RESID 69 (L): CB 41.887 41.887 41.845 0.042 RESID 69 (L): H 8.130 8.130 8.421 -0.291 RESID 70 (P): HA 4.421 4.421 4.380 0.041 RESID 70 (P): CA 63.224 63.224 63.084 0.140 RESID 70 (P): CB 32.189 32.189 31.949 0.240 N HA C CA CB H RESID 28 (Q): -1.223 0.025 -0.528 1.339 0.462 0.825 RESID 29 (I): 1.257 0.188 -0.633 -0.703 0.542 -0.063 RESID 30 (A): 0.290 0.065 -0.984 -0.121 1.861 0.081 RESID 31 (R): -0.194 0.213 0.772 -0.386 1.144 0.108 RESID 32 (Y): -5.021 0.045 0.179 0.216 4.123 -0.481 RESID 33 (R): -6.147 0.706 1.144 -0.945 1.665 -0.438 RESID 34 (T): -0.352 0.263 1.671 0.602 -0.190 0.622 RESID 35 (D): -2.135 0.150 -0.834 0.704 -0.438 0.743 RESID 36 (N): 0.703 0.129 0.294 -0.426 -0.714 -0.426 RESID 37 (G): 1.446 ----- 0.337 0.199 ----- 0.347 RESID 38 (E): -1.740 -0.112 -1.653 2.463 1.464 -0.770 RESID 39 (E): -6.003 0.707 0.251 -1.282 2.450 -0.788 RESID 40 (F): -4.774 -0.080 -0.383 0.755 1.835 -0.259 RESID 41 (E): -3.141 -0.325 0.543 0.514 0.185 -0.119 RESID 42 (V): 10.112 -0.011 -0.357 0.616 2.861 0.609 RESID 43 (P): ----- 0.668 ----- -1.035 -4.260 ----- RESID 44 (F): -6.113 0.147 -0.888 -0.330 4.151 1.009 RESID 45 (A): 0.847 0.041 -0.191 0.283 -0.404 0.274 RESID 46 (D): 2.045 -0.354 -0.687 0.857 -0.141 -0.034 RESID 47 (D): -0.972 0.001 0.898 -0.373 0.074 0.111 RESID 48 (A): -0.554 -0.224 1.200 0.731 -0.525 0.156 RESID 49 (E): 0.303 -0.220 0.185 0.459 -1.141 -0.067 RESID 50 (I): 5.124 -0.697 0.931 0.775 0.372 -0.268 RESID 51 (P): ----- -0.257 0.352 0.228 -0.610 ----- RESID 52 (G): 0.685 ----- 0.988 1.548 ----- 0.261 RESID 53 (T): -0.586 -0.003 -0.524 -0.725 1.696 -0.005 RESID 54 (W): -5.167 -0.229 0.723 -0.640 -0.507 -0.298 RESID 55 (L): 2.861 0.094 -0.145 -0.964 -1.843 -0.579 RESID 56 (C): 0.310 -0.323 0.774 3.759 -0.856 -0.038 RESID 57 (R): -2.349 -0.036 -1.052 -0.784 -0.194 -0.594 RESID 58 (N): -0.190 -0.081 0.101 -0.356 -0.079 -0.736 RESID 59 (G): -0.976 ----- -0.164 0.209 ----- 0.222 RESID 60 (M): -3.130 -0.035 -0.498 -0.364 0.960 -0.195 RESID 61 (E): -4.074 0.192 -0.083 0.928 1.414 0.047 RESID 62 (G): 4.019 ----- -1.512 -0.756 ----- 1.423 RESID 63 (T): -3.664 -0.269 -0.087 0.238 0.830 0.355 RESID 64 (L): -0.050 -1.185 0.306 1.681 0.627 -0.767 RESID 65 (I): 1.524 0.126 0.259 -0.337 1.043 0.756 RESID 66 (E): 2.070 0.346 1.413 -0.338 2.532 -0.515 RESID 67 (G): -0.623 ----- 0.657 0.509 ----- 0.212 RESID 68 (D): -1.234 -0.058 -0.395 0.114 -0.447 0.180 RESID 69 (L): -4.164 0.117 -0.090 0.217 0.042 -0.291 RESID 70 (P): ----- 0.041 ----- 0.140 0.240 ----- DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 41 Average Difference: 0.776 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 49 Average Difference: -0.019 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 42 Average Difference: -0.072 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 44 Average Difference: -0.217 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.659 ppm Count: 39 Average Difference: -0.577 +/- 1.576 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 41 Average Difference: -0.010 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 121.471 -0.803 RESID 27 (R): HA 4.578 4.578 4.519 0.059 RESID 27 (R): C 176.132 176.132 175.915 0.217 RESID 27 (R): CA 55.893 55.893 56.425 -0.532 RESID 27 (R): CB 31.813 31.813 32.053 -0.240 RESID 27 (R): H 8.320 8.320 8.987 -0.667 RESID 28 (Q): N 119.898 119.898 118.161 1.737 RESID 28 (Q): HA 4.608 4.608 4.596 0.012 RESID 28 (Q): C 174.372 174.372 174.809 -0.437 RESID 28 (Q): CA 55.320 55.320 54.285 1.035 RESID 28 (Q): CB 31.403 31.403 31.118 0.285 RESID 28 (Q): H 8.756 8.756 7.904 0.852 RESID 29 (I): N 122.828 122.828 123.755 -0.927 RESID 29 (I): HA 4.598 4.598 4.120 0.478 RESID 29 (I): C 175.158 175.158 175.785 -0.627 RESID 29 (I): CA 59.825 59.825 60.823 -0.998 RESID 29 (I): CB 38.857 38.857 37.666 1.190 RESID 29 (I): H 8.433 8.433 8.609 -0.176 RESID 30 (A): N 131.643 131.643 131.754 -0.111 RESID 30 (A): HA 4.578 4.578 4.503 0.075 RESID 30 (A): C 174.728 174.728 175.718 -0.990 RESID 30 (A): CA 50.487 50.487 50.719 -0.232 RESID 30 (A): CB 23.049 23.049 21.145 1.904 RESID 30 (A): H 8.801 8.801 8.423 0.378 RESID 31 (R): N 120.391 120.391 120.610 -0.219 RESID 31 (R): HA 5.450 5.450 5.363 0.087 RESID 31 (R): C 176.076 176.076 175.378 0.698 RESID 31 (R): CA 54.400 54.400 54.592 -0.192 RESID 31 (R): CB 33.400 33.400 32.663 0.737 RESID 31 (R): H 8.285 8.285 8.184 0.101 RESID 32 (Y): N 119.947 119.947 124.307 -4.360 RESID 32 (Y): HA 5.011 5.011 4.873 0.138 RESID 32 (Y): C 174.803 174.803 174.713 0.090 RESID 32 (Y): CA 57.286 57.286 57.925 -0.639 RESID 32 (Y): CB 44.099 44.099 39.815 4.284 RESID 32 (Y): H 8.895 8.895 9.279 -0.384 RESID 33 (R): N 121.071 121.071 126.498 -5.427 RESID 33 (R): HA 5.818 5.818 5.782 0.036 RESID 33 (R): C 177.873 177.873 177.055 0.818 RESID 33 (R): CA 54.091 54.091 54.902 -0.811 RESID 33 (R): CB 34.188 34.188 32.832 1.356 RESID 33 (R): H 8.918 8.918 9.217 -0.299 RESID 34 (T): N 119.578 119.578 119.668 -0.090 RESID 34 (T): HA 5.060 5.060 4.791 0.269 RESID 34 (T): C 177.274 177.274 176.048 1.226 RESID 34 (T): CA 61.545 61.545 59.741 1.804 RESID 34 (T): CB 70.718 70.718 70.437 0.281 RESID 34 (T): H 9.583 9.583 8.556 1.027 RESID 35 (D): N 120.797 120.797 119.137 1.660 RESID 35 (D): HA 4.509 4.509 4.393 0.116 RESID 35 (D): C 176.188 176.188 176.809 -0.621 RESID 35 (D): CA 57.777 57.777 56.743 1.034 RESID 35 (D): CB 40.741 40.741 40.050 0.691 RESID 35 (D): H 9.601 9.601 8.707 0.894 RESID 36 (N): N 114.714 114.714 117.224 -2.510 RESID 36 (N): HA 4.736 4.736 4.660 0.076 RESID 36 (N): C 176.188 176.188 176.347 -0.159 RESID 36 (N): CA 52.617 52.617 53.532 -0.915 RESID 36 (N): CB 37.792 37.792 39.014 -1.222 RESID 36 (N): H 7.824 7.824 7.983 -0.159 RESID 37 (G): N 108.692 108.692 107.603 1.089 RESID 37 (G): C 174.428 174.428 174.393 0.035 RESID 37 (G): CA 45.082 45.082 45.189 -0.107 RESID 37 (G): H 8.520 8.520 8.200 0.320 RESID 38 (E): N 120.618 120.618 121.243 -0.625 RESID 38 (E): HA 4.135 4.135 4.268 -0.133 RESID 38 (E): C 174.204 174.204 175.822 -1.618 RESID 38 (E): CA 58.023 58.023 55.737 2.286 RESID 38 (E): CB 31.239 31.239 30.402 0.837 RESID 38 (E): H 7.159 7.159 7.992 -0.833 RESID 39 (E): N 118.314 118.314 122.172 -3.858 RESID 39 (E): HA 5.592 5.592 4.490 1.102 RESID 39 (E): C 176.020 176.020 175.691 0.329 RESID 39 (E): CA 54.337 54.337 55.787 -1.450 RESID 39 (E): CB 33.451 33.451 30.377 3.075 RESID 39 (E): H 7.904 7.904 8.596 -0.692 RESID 40 (F): N 119.679 119.679 125.079 -5.400 RESID 40 (F): HA 4.736 4.736 4.730 0.006 RESID 40 (F): C 174.410 174.410 175.010 -0.600 RESID 40 (F): CA 57.695 57.695 57.286 0.409 RESID 40 (F): CB 43.280 43.280 40.787 2.493 RESID 40 (F): H 9.181 9.181 9.085 0.096 RESID 41 (E): N 121.828 121.828 124.562 -2.734 RESID 41 (E): HA 5.080 5.080 5.591 -0.511 RESID 41 (E): C 176.525 176.525 175.983 0.542 RESID 41 (E): CA 55.565 55.565 54.579 0.986 RESID 41 (E): CB 31.403 31.403 31.489 -0.086 RESID 41 (E): H 8.741 8.741 8.769 -0.028 RESID 42 (V): N 127.341 127.341 116.251 11.090 RESID 42 (V): HA 4.495 4.495 4.431 0.064 RESID 42 (V): C 172.949 172.949 173.145 -0.196 RESID 42 (V): CA 59.415 59.415 58.291 1.124 RESID 42 (V): CB 35.990 35.990 32.865 3.125 RESID 42 (V): H 9.393 9.393 8.725 0.668 RESID 43 (P): HA 5.179 5.179 4.435 0.744 RESID 43 (P): CA 61.545 61.545 62.482 -0.937 RESID 43 (P): CB 26.637 26.637 30.923 -4.286 RESID 44 (F): N 119.921 119.921 125.135 -5.214 RESID 44 (F): HA 4.568 4.568 4.641 -0.073 RESID 44 (F): C 175.046 175.046 175.527 -0.481 RESID 44 (F): CA 57.531 57.531 56.769 0.762 RESID 44 (F): CB 44.017 44.017 40.956 3.061 RESID 44 (F): H 8.901 8.901 7.851 1.050 RESID 45 (A): N 123.051 123.051 122.528 0.523 RESID 45 (A): HA 4.460 4.460 4.561 -0.101 RESID 45 (A): C 178.378 178.378 178.285 0.093 RESID 45 (A): CA 52.207 52.207 51.352 0.855 RESID 45 (A): CB 19.609 19.609 20.192 -0.583 RESID 45 (A): H 8.711 8.711 8.475 0.236 RESID 46 (D): N 119.600 119.600 117.143 2.457 RESID 46 (D): HA 4.312 4.312 4.408 -0.096 RESID 46 (D): C 175.945 175.945 176.015 -0.070 RESID 46 (D): CA 56.712 56.712 55.681 1.031 RESID 46 (D): CB 40.904 40.904 40.676 0.228 RESID 46 (D): H 8.592 8.592 8.686 -0.094 RESID 47 (D): N 115.496 115.496 117.415 -1.919 RESID 47 (D): HA 4.558 4.558 4.506 0.052 RESID 47 (D): C 175.776 175.776 175.740 0.036 RESID 47 (D): CA 53.272 53.272 53.880 -0.608 RESID 47 (D): CB 40.167 40.167 40.594 -0.427 RESID 47 (D): H 8.256 8.256 7.936 0.320 RESID 48 (A): N 122.516 122.516 123.718 -1.202 RESID 48 (A): HA 4.368 4.368 4.351 0.017 RESID 48 (A): C 177.405 177.405 176.699 0.706 RESID 48 (A): CA 52.207 52.207 51.804 0.403 RESID 48 (A): CB 20.510 20.510 19.699 0.811 RESID 48 (A): H 7.394 7.394 7.467 -0.073 RESID 49 (E): N 120.796 120.796 121.581 -0.785 RESID 49 (E): HA 4.211 4.211 4.416 -0.205 RESID 49 (E): C 175.533 175.533 175.131 0.402 RESID 49 (E): CA 55.647 55.647 55.265 0.382 RESID 49 (E): CB 30.093 30.093 29.945 0.148 RESID 49 (E): H 8.227 8.227 8.360 -0.133 RESID 50 (I): N 127.078 127.078 125.983 1.095 RESID 50 (I): HA 3.474 3.474 4.367 -0.893 RESID 50 (I): C 174.859 174.859 174.703 0.156 RESID 50 (I): CA 58.105 58.105 57.386 0.719 RESID 50 (I): CB 37.464 37.464 37.052 0.412 RESID 50 (I): H 8.179 8.179 8.595 -0.416 RESID 51 (P): HA 4.716 4.716 5.005 -0.289 RESID 51 (P): C 177.948 177.948 177.323 0.625 RESID 51 (P): CA 62.364 62.364 61.896 0.468 RESID 51 (P): CB 32.796 32.796 33.164 -0.368 RESID 52 (G): N 107.298 107.298 106.728 0.570 RESID 52 (G): C 174.410 174.410 173.716 0.694 RESID 52 (G): CA 46.802 46.802 45.307 1.495 RESID 52 (G): H 8.899 8.899 8.744 0.155 RESID 53 (T): N 110.516 110.516 110.170 0.346 RESID 53 (T): HA 5.645 5.645 5.847 -0.202 RESID 53 (T): C 172.781 172.781 173.130 -0.349 RESID 53 (T): CA 59.579 59.579 59.733 -0.154 RESID 53 (T): CB 72.930 72.930 71.602 1.328 RESID 53 (T): H 7.661 7.661 7.685 -0.024 RESID 54 (W): N 120.834 120.834 126.957 -6.123 RESID 54 (W): HA 4.460 4.460 4.587 -0.127 RESID 54 (W): C 174.222 174.222 173.086 1.136 RESID 54 (W): CA 56.057 56.057 56.656 -0.599 RESID 54 (W): CB 31.403 31.403 32.007 -0.604 RESID 54 (W): H 8.161 8.161 8.573 -0.412 RESID 55 (L): N 130.424 130.424 126.787 3.637 RESID 55 (L): HA 4.204 4.204 4.097 0.107 RESID 55 (L): C 175.177 175.177 175.692 -0.515 RESID 55 (L): CA 54.828 54.828 55.553 -0.726 RESID 55 (L): CB 39.921 39.921 41.816 -1.895 RESID 55 (L): H 7.360 7.360 7.842 -0.482 RESID 56 (C): N 125.442 125.442 125.248 0.194 RESID 56 (C): HA 4.320 4.320 4.714 -0.394 RESID 56 (C): C 176.862 176.862 175.232 1.630 RESID 56 (C): CA 60.070 60.070 56.374 3.696 RESID 56 (C): CB 29.274 29.274 30.283 -1.009 RESID 56 (C): H 8.110 8.110 8.125 -0.015 RESID 57 (R): N 120.000 120.000 122.993 -2.993 RESID 57 (R): HA 4.007 4.007 4.047 -0.040 RESID 57 (R): C 175.608 175.608 175.941 -0.333 RESID 57 (R): CA 58.350 58.350 58.717 -0.367 RESID 57 (R): CB 29.847 29.847 29.718 0.129 RESID 57 (R): H 8.120 8.120 8.782 -0.662 RESID 58 (N): N 114.879 114.879 116.721 -1.842 RESID 58 (N): HA 4.627 4.627 4.699 -0.072 RESID 58 (N): C 175.982 175.982 175.925 0.057 RESID 58 (N): CA 52.453 52.453 52.744 -0.291 RESID 58 (N): CB 37.546 37.546 37.791 -0.245 RESID 58 (N): H 6.907 6.907 7.683 -0.776 RESID 59 (G): N 107.258 107.258 108.716 -1.458 RESID 59 (G): C 173.324 173.324 173.146 0.178 RESID 59 (G): CA 45.245 45.245 44.927 0.318 RESID 59 (G): H 8.222 8.222 8.168 0.054 RESID 60 (M): N 118.147 118.147 120.032 -1.885 RESID 60 (M): HA 4.539 4.539 4.675 -0.136 RESID 60 (M): C 174.353 174.353 174.676 -0.323 RESID 60 (M): CA 54.091 54.091 53.316 0.775 RESID 60 (M): CB 35.007 35.007 35.267 -0.260 RESID 60 (M): H 7.386 7.386 7.610 -0.224 RESID 61 (E): N 121.830 121.830 127.806 -5.976 RESID 61 (E): HA 4.519 4.519 4.176 0.343 RESID 61 (E): C 176.637 176.637 176.592 0.045 RESID 61 (E): CA 56.876 56.876 56.694 0.182 RESID 61 (E): CB 30.584 30.584 29.052 1.532 RESID 61 (E): H 8.742 8.742 8.858 -0.116 RESID 62 (G): N 116.891 116.891 113.022 3.869 RESID 62 (G): C 172.145 172.145 173.482 -1.337 RESID 62 (G): CA 44.344 44.344 44.652 -0.308 RESID 62 (G): H 9.783 9.783 8.508 1.276 RESID 63 (T): N 116.976 116.976 119.745 -2.769 RESID 63 (T): HA 5.060 5.060 5.318 -0.258 RESID 63 (T): C 174.709 174.709 174.619 0.090 RESID 63 (T): CA 62.036 62.036 61.136 0.900 RESID 63 (T): CB 71.128 71.128 70.542 0.586 RESID 63 (T): H 8.811 8.811 8.641 0.170 RESID 64 (L): N 129.784 129.784 130.105 -0.321 RESID 64 (L): HA 3.749 3.749 4.839 -1.090 RESID 64 (L): C 176.581 176.581 176.245 0.336 RESID 64 (L): CA 56.303 56.303 54.698 1.605 RESID 64 (L): CB 43.198 43.198 42.583 0.615 RESID 64 (L): H 8.178 8.178 9.037 -0.859 RESID 65 (I): N 127.682 127.682 127.522 0.160 RESID 65 (I): HA 4.102 4.102 3.891 0.211 RESID 65 (I): C 175.720 175.720 175.371 0.349 RESID 65 (I): CA 61.381 61.381 62.556 -1.175 RESID 65 (I): CB 38.611 38.611 36.732 1.879 RESID 65 (I): H 8.713 8.713 8.090 0.623 RESID 66 (E): N 126.115 126.115 122.246 3.869 RESID 66 (E): HA 4.312 4.312 4.019 0.293 RESID 66 (E): C 176.562 176.562 175.758 0.804 RESID 66 (E): CA 56.630 56.630 56.829 -0.199 RESID 66 (E): CB 31.076 31.076 27.726 3.350 RESID 66 (E): H 8.392 8.392 8.595 -0.203 RESID 67 (G): N 109.600 109.600 107.851 1.749 RESID 67 (G): C 173.474 173.474 173.276 0.198 RESID 67 (G): CA 45.245 45.245 44.084 1.161 RESID 67 (G): H 8.330 8.330 7.776 0.554 RESID 68 (D): N 120.192 120.192 119.534 0.658 RESID 68 (D): HA 4.627 4.627 4.677 -0.050 RESID 68 (D): C 175.926 175.926 175.936 -0.010 RESID 68 (D): CA 54.091 54.091 54.444 -0.353 RESID 68 (D): CB 41.396 41.396 42.416 -1.020 RESID 68 (D): H 8.236 8.236 8.085 0.151 RESID 69 (L): N 123.225 123.225 121.596 1.629 RESID 69 (L): HA 4.608 4.608 4.973 -0.365 RESID 69 (L): C 175.233 175.233 175.276 -0.043 RESID 69 (L): CA 53.190 53.190 51.746 1.444 RESID 69 (L): CB 41.887 41.887 41.663 0.224 RESID 69 (L): H 8.130 8.130 8.204 -0.074 RESID 70 (P): HA 4.421 4.421 4.620 -0.199 RESID 70 (P): CA 63.224 63.224 62.742 0.482 RESID 70 (P): CB 32.189 32.189 32.371 -0.182 N HA C CA CB H RESID 28 (Q): 1.737 0.012 -0.437 1.035 0.285 0.852 RESID 29 (I): -0.927 0.478 -0.627 -0.998 1.190 -0.176 RESID 30 (A): -0.111 0.075 -0.990 -0.232 1.904 0.378 RESID 31 (R): -0.219 0.087 0.698 -0.192 0.737 0.101 RESID 32 (Y): -4.360 0.138 0.090 -0.639 4.284 -0.384 RESID 33 (R): -5.427 0.036 0.818 -0.811 1.356 -0.299 RESID 34 (T): -0.090 0.269 1.226 1.804 0.281 1.027 RESID 35 (D): 1.660 0.116 -0.621 1.034 0.691 0.894 RESID 36 (N): -2.510 0.076 -0.159 -0.915 -1.222 -0.159 RESID 37 (G): 1.089 ----- 0.035 -0.107 ----- 0.320 RESID 38 (E): -0.625 -0.133 -1.618 2.286 0.837 -0.833 RESID 39 (E): -3.858 1.102 0.329 -1.450 3.075 -0.692 RESID 40 (F): -5.400 0.006 -0.600 0.409 2.493 0.096 RESID 41 (E): -2.734 -0.511 0.542 0.986 -0.086 -0.028 RESID 42 (V): 11.090 0.064 -0.196 1.124 3.125 0.668 RESID 43 (P): ----- 0.744 ----- -0.937 -4.286 ----- RESID 44 (F): -5.214 -0.073 -0.481 0.762 3.061 1.050 RESID 45 (A): 0.523 -0.101 0.093 0.855 -0.583 0.236 RESID 46 (D): 2.457 -0.096 -0.070 1.031 0.228 -0.094 RESID 47 (D): -1.919 0.052 0.036 -0.608 -0.427 0.320 RESID 48 (A): -1.202 0.017 0.706 0.403 0.811 -0.073 RESID 49 (E): -0.785 -0.205 0.402 0.382 0.148 -0.133 RESID 50 (I): 1.095 -0.893 0.156 0.719 0.412 -0.416 RESID 51 (P): ----- -0.289 0.625 0.468 -0.368 ----- RESID 52 (G): 0.570 ----- 0.694 1.495 ----- 0.155 RESID 53 (T): 0.346 -0.202 -0.349 -0.154 1.328 -0.024 RESID 54 (W): -6.123 -0.127 1.136 -0.599 -0.604 -0.412 RESID 55 (L): 3.637 0.107 -0.515 -0.726 -1.895 -0.482 RESID 56 (C): 0.194 -0.394 1.630 3.696 -1.009 -0.015 RESID 57 (R): -2.993 -0.040 -0.333 -0.367 0.129 -0.662 RESID 58 (N): -1.842 -0.072 0.057 -0.291 -0.245 -0.776 RESID 59 (G): -1.458 ----- 0.178 0.318 ----- 0.054 RESID 60 (M): -1.885 -0.136 -0.323 0.775 -0.260 -0.224 RESID 61 (E): -5.976 0.343 0.045 0.182 1.532 -0.116 RESID 62 (G): 3.869 ----- -1.337 -0.308 ----- 1.276 RESID 63 (T): -2.769 -0.258 0.090 0.900 0.586 0.170 RESID 64 (L): -0.321 -1.090 0.336 1.605 0.615 -0.859 RESID 65 (I): 0.160 0.211 0.349 -1.175 1.879 0.623 RESID 66 (E): 3.869 0.293 0.804 -0.199 3.350 -0.203 RESID 67 (G): 1.749 ----- 0.198 1.161 ----- 0.554 RESID 68 (D): 0.658 -0.050 -0.010 -0.353 -1.020 0.151 RESID 69 (L): 1.629 -0.365 -0.043 1.444 0.224 -0.074 RESID 70 (P): ----- -0.199 ----- 0.482 -0.182 ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 41 Average Difference: 0.566 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 49 Average Difference: 0.022 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.640 ppm Count: 42 Average Difference: -0.066 +/- 0.645 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 44 Average Difference: -0.313 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 39 Average Difference: -0.568 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 41 Average Difference: -0.027 +/- 0.532 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 116.828 3.840 RESID 27 (R): HA 4.578 4.578 4.139 0.439 RESID 27 (R): C 176.132 176.132 175.313 0.819 RESID 27 (R): CA 55.893 55.893 57.379 -1.486 RESID 27 (R): CB 31.813 31.813 28.032 3.781 RESID 27 (R): H 8.320 8.320 8.358 -0.038 RESID 28 (Q): N 119.898 119.898 115.844 4.054 RESID 28 (Q): HA 4.608 4.608 4.618 -0.010 RESID 28 (Q): C 174.372 174.372 174.543 -0.171 RESID 28 (Q): CA 55.320 55.320 53.857 1.463 RESID 28 (Q): CB 31.403 31.403 31.332 0.071 RESID 28 (Q): H 8.756 8.756 7.886 0.870 RESID 29 (I): N 122.828 122.828 121.655 1.173 RESID 29 (I): HA 4.598 4.598 4.420 0.178 RESID 29 (I): C 175.158 175.158 175.769 -0.611 RESID 29 (I): CA 59.825 59.825 60.468 -0.643 RESID 29 (I): CB 38.857 38.857 37.896 0.961 RESID 29 (I): H 8.433 8.433 8.532 -0.099 RESID 30 (A): N 131.643 131.643 131.368 0.275 RESID 30 (A): HA 4.578 4.578 4.493 0.085 RESID 30 (A): C 174.728 174.728 176.053 -1.325 RESID 30 (A): CA 50.487 50.487 51.004 -0.517 RESID 30 (A): CB 23.049 23.049 21.129 1.920 RESID 30 (A): H 8.801 8.801 8.644 0.157 RESID 31 (R): N 120.391 120.391 121.956 -1.565 RESID 31 (R): HA 5.450 5.450 5.584 -0.134 RESID 31 (R): C 176.076 176.076 175.693 0.383 RESID 31 (R): CA 54.400 54.400 54.443 -0.043 RESID 31 (R): CB 33.400 33.400 32.035 1.365 RESID 31 (R): H 8.285 8.285 8.293 -0.008 RESID 32 (Y): N 119.947 119.947 125.106 -5.159 RESID 32 (Y): HA 5.011 5.011 4.849 0.162 RESID 32 (Y): C 174.803 174.803 174.811 -0.008 RESID 32 (Y): CA 57.286 57.286 57.454 -0.168 RESID 32 (Y): CB 44.099 44.099 40.122 3.977 RESID 32 (Y): H 8.895 8.895 8.978 -0.083 RESID 33 (R): N 121.071 121.071 127.186 -6.115 RESID 33 (R): HA 5.818 5.818 5.489 0.329 RESID 33 (R): C 177.873 177.873 177.290 0.583 RESID 33 (R): CA 54.091 54.091 54.490 -0.399 RESID 33 (R): CB 34.188 34.188 32.259 1.929 RESID 33 (R): H 8.918 8.918 9.410 -0.492 RESID 34 (T): N 119.578 119.578 119.984 -0.406 RESID 34 (T): HA 5.060 5.060 4.748 0.312 RESID 34 (T): C 177.274 177.274 176.059 1.215 RESID 34 (T): CA 61.545 61.545 61.340 0.205 RESID 34 (T): CB 70.718 70.718 70.212 0.506 RESID 34 (T): H 9.583 9.583 9.193 0.390 RESID 35 (D): N 120.797 120.797 121.414 -0.617 RESID 35 (D): HA 4.509 4.509 4.391 0.118 RESID 35 (D): C 176.188 176.188 176.670 -0.482 RESID 35 (D): CA 57.777 57.777 56.754 1.023 RESID 35 (D): CB 40.741 40.741 40.649 0.092 RESID 35 (D): H 9.601 9.601 8.882 0.719 RESID 36 (N): N 114.714 114.714 116.398 -1.684 RESID 36 (N): HA 4.736 4.736 4.671 0.065 RESID 36 (N): C 176.188 176.188 175.927 0.261 RESID 36 (N): CA 52.617 52.617 53.542 -0.925 RESID 36 (N): CB 37.792 37.792 38.452 -0.660 RESID 36 (N): H 7.824 7.824 8.344 -0.520 RESID 37 (G): N 108.692 108.692 106.569 2.123 RESID 37 (G): C 174.428 174.428 174.226 0.202 RESID 37 (G): CA 45.082 45.082 44.978 0.104 RESID 37 (G): H 8.520 8.520 8.146 0.374 RESID 38 (E): N 120.618 120.618 121.782 -1.164 RESID 38 (E): HA 4.135 4.135 4.063 0.072 RESID 38 (E): C 174.204 174.204 175.787 -1.583 RESID 38 (E): CA 58.023 58.023 56.640 1.383 RESID 38 (E): CB 31.239 31.239 29.915 1.324 RESID 38 (E): H 7.159 7.159 7.839 -0.680 RESID 39 (E): N 118.314 118.314 123.733 -5.419 RESID 39 (E): HA 5.592 5.592 4.746 0.846 RESID 39 (E): C 176.020 176.020 175.645 0.375 RESID 39 (E): CA 54.337 54.337 55.604 -1.267 RESID 39 (E): CB 33.451 33.451 30.927 2.523 RESID 39 (E): H 7.904 7.904 8.448 -0.544 RESID 40 (F): N 119.679 119.679 123.624 -3.945 RESID 40 (F): HA 4.736 4.736 4.857 -0.121 RESID 40 (F): C 174.410 174.410 174.423 -0.013 RESID 40 (F): CA 57.695 57.695 56.899 0.796 RESID 40 (F): CB 43.280 43.280 42.817 0.463 RESID 40 (F): H 9.181 9.181 9.220 -0.040 RESID 41 (E): N 121.828 121.828 122.475 -0.647 RESID 41 (E): HA 5.080 5.080 5.494 -0.414 RESID 41 (E): C 176.525 176.525 175.685 0.840 RESID 41 (E): CA 55.565 55.565 54.504 1.061 RESID 41 (E): CB 31.403 31.403 31.802 -0.400 RESID 41 (E): H 8.741 8.741 8.730 0.011 RESID 42 (V): N 127.341 127.341 117.178 10.163 RESID 42 (V): HA 4.495 4.495 4.514 -0.019 RESID 42 (V): C 172.949 172.949 173.277 -0.328 RESID 42 (V): CA 59.415 59.415 58.322 1.093 RESID 42 (V): CB 35.990 35.990 32.868 3.122 RESID 42 (V): H 9.393 9.393 8.693 0.700 RESID 43 (P): HA 5.179 5.179 4.681 0.498 RESID 43 (P): CA 61.545 61.545 62.887 -1.342 RESID 43 (P): CB 26.637 26.637 31.157 -4.520 RESID 44 (F): N 119.921 119.921 125.067 -5.146 RESID 44 (F): HA 4.568 4.568 4.664 -0.096 RESID 44 (F): C 175.046 175.046 175.746 -0.700 RESID 44 (F): CA 57.531 57.531 56.726 0.805 RESID 44 (F): CB 44.017 44.017 40.799 3.218 RESID 44 (F): H 8.901 8.901 8.593 0.308 RESID 45 (A): N 123.051 123.051 122.324 0.727 RESID 45 (A): HA 4.460 4.460 4.433 0.027 RESID 45 (A): C 178.378 178.378 178.309 0.069 RESID 45 (A): CA 52.207 52.207 52.135 0.072 RESID 45 (A): CB 19.609 19.609 19.795 -0.186 RESID 45 (A): H 8.711 8.711 8.490 0.221 RESID 46 (D): N 119.600 119.600 115.746 3.854 RESID 46 (D): HA 4.312 4.312 4.499 -0.187 RESID 46 (D): C 175.945 175.945 176.172 -0.227 RESID 46 (D): CA 56.712 56.712 55.809 0.903 RESID 46 (D): CB 40.904 40.904 41.063 -0.159 RESID 46 (D): H 8.592 8.592 8.564 0.028 RESID 47 (D): N 115.496 115.496 118.047 -2.551 RESID 47 (D): HA 4.558 4.558 4.496 0.062 RESID 47 (D): C 175.776 175.776 175.536 0.240 RESID 47 (D): CA 53.272 53.272 54.206 -0.935 RESID 47 (D): CB 40.167 40.167 40.601 -0.434 RESID 47 (D): H 8.256 8.256 8.187 0.069 RESID 48 (A): N 122.516 122.516 123.253 -0.737 RESID 48 (A): HA 4.368 4.368 4.289 0.079 RESID 48 (A): C 177.405 177.405 176.933 0.472 RESID 48 (A): CA 52.207 52.207 51.843 0.364 RESID 48 (A): CB 20.510 20.510 19.141 1.369 RESID 48 (A): H 7.394 7.394 7.409 -0.015 RESID 49 (E): N 120.796 120.796 123.039 -2.243 RESID 49 (E): HA 4.211 4.211 4.353 -0.142 RESID 49 (E): C 175.533 175.533 175.596 -0.063 RESID 49 (E): CA 55.647 55.647 55.727 -0.080 RESID 49 (E): CB 30.093 30.093 30.356 -0.263 RESID 49 (E): H 8.227 8.227 8.489 -0.262 RESID 50 (I): N 127.078 127.078 127.409 -0.331 RESID 50 (I): HA 3.474 3.474 4.211 -0.737 RESID 50 (I): C 174.859 174.859 174.556 0.303 RESID 50 (I): CA 58.105 58.105 58.552 -0.447 RESID 50 (I): CB 37.464 37.464 38.039 -0.575 RESID 50 (I): H 8.179 8.179 8.424 -0.245 RESID 51 (P): HA 4.716 4.716 4.814 -0.098 RESID 51 (P): C 177.948 177.948 176.924 1.024 RESID 51 (P): CA 62.364 62.364 61.849 0.515 RESID 51 (P): CB 32.796 32.796 33.017 -0.221 RESID 52 (G): N 107.298 107.298 106.075 1.223 RESID 52 (G): C 174.410 174.410 173.776 0.634 RESID 52 (G): CA 46.802 46.802 45.428 1.374 RESID 52 (G): H 8.899 8.899 8.855 0.044 RESID 53 (T): N 110.516 110.516 109.868 0.648 RESID 53 (T): HA 5.645 5.645 5.812 -0.167 RESID 53 (T): C 172.781 172.781 173.289 -0.508 RESID 53 (T): CA 59.579 59.579 59.867 -0.288 RESID 53 (T): CB 72.930 72.930 71.417 1.513 RESID 53 (T): H 7.661 7.661 7.679 -0.018 RESID 54 (W): N 120.834 120.834 127.207 -6.373 RESID 54 (W): HA 4.460 4.460 4.694 -0.234 RESID 54 (W): C 174.222 174.222 173.290 0.932 RESID 54 (W): CA 56.057 56.057 56.717 -0.659 RESID 54 (W): CB 31.403 31.403 32.087 -0.684 RESID 54 (W): H 8.161 8.161 8.602 -0.441 RESID 55 (L): N 130.424 130.424 127.083 3.341 RESID 55 (L): HA 4.204 4.204 4.076 0.128 RESID 55 (L): C 175.177 175.177 175.626 -0.449 RESID 55 (L): CA 54.828 54.828 55.717 -0.889 RESID 55 (L): CB 39.921 39.921 41.845 -1.924 RESID 55 (L): H 7.360 7.360 7.914 -0.554 RESID 56 (C): N 125.442 125.442 124.988 0.454 RESID 56 (C): HA 4.320 4.320 4.638 -0.318 RESID 56 (C): C 176.862 176.862 175.215 1.647 RESID 56 (C): CA 60.070 60.070 56.418 3.652 RESID 56 (C): CB 29.274 29.274 30.159 -0.885 RESID 56 (C): H 8.110 8.110 8.234 -0.124 RESID 57 (R): N 120.000 120.000 122.360 -2.360 RESID 57 (R): HA 4.007 4.007 4.019 -0.012 RESID 57 (R): C 175.608 175.608 175.944 -0.336 RESID 57 (R): CA 58.350 58.350 58.567 -0.217 RESID 57 (R): CB 29.847 29.847 29.599 0.249 RESID 57 (R): H 8.120 8.120 8.522 -0.402 RESID 58 (N): N 114.879 114.879 117.043 -2.164 RESID 58 (N): HA 4.627 4.627 4.726 -0.099 RESID 58 (N): C 175.982 175.982 175.800 0.182 RESID 58 (N): CA 52.453 52.453 52.629 -0.176 RESID 58 (N): CB 37.546 37.546 38.189 -0.643 RESID 58 (N): H 6.907 6.907 7.487 -0.580 RESID 59 (G): N 107.258 107.258 107.409 -0.151 RESID 59 (G): C 173.324 173.324 173.376 -0.052 RESID 59 (G): CA 45.245 45.245 45.159 0.086 RESID 59 (G): H 8.222 8.222 7.917 0.305 RESID 60 (M): N 118.147 118.147 118.731 -0.584 RESID 60 (M): HA 4.539 4.539 4.778 -0.239 RESID 60 (M): C 174.353 174.353 174.198 0.155 RESID 60 (M): CA 54.091 54.091 53.526 0.565 RESID 60 (M): CB 35.007 35.007 35.425 -0.418 RESID 60 (M): H 7.386 7.386 8.099 -0.713 RESID 61 (E): N 121.830 121.830 122.001 -0.171 RESID 61 (E): HA 4.519 4.519 4.391 0.128 RESID 61 (E): C 176.637 176.637 176.738 -0.101 RESID 61 (E): CA 56.876 56.876 56.726 0.150 RESID 61 (E): CB 30.584 30.584 30.298 0.286 RESID 61 (E): H 8.742 8.742 8.594 0.148 RESID 62 (G): N 116.891 116.891 112.030 4.861 RESID 62 (G): C 172.145 172.145 173.481 -1.336 RESID 62 (G): CA 44.344 44.344 44.094 0.250 RESID 62 (G): H 9.783 9.783 9.039 0.744 RESID 63 (T): N 116.976 116.976 121.065 -4.089 RESID 63 (T): HA 5.060 5.060 5.334 -0.274 RESID 63 (T): C 174.709 174.709 174.758 -0.049 RESID 63 (T): CA 62.036 62.036 61.915 0.121 RESID 63 (T): CB 71.128 71.128 70.168 0.960 RESID 63 (T): H 8.811 8.811 8.647 0.164 RESID 64 (L): N 129.784 129.784 131.016 -1.232 RESID 64 (L): HA 3.749 3.749 4.643 -0.894 RESID 64 (L): C 176.581 176.581 176.301 0.280 RESID 64 (L): CA 56.303 56.303 54.750 1.553 RESID 64 (L): CB 43.198 43.198 42.260 0.938 RESID 64 (L): H 8.178 8.178 9.026 -0.848 RESID 65 (I): N 127.682 127.682 129.570 -1.888 RESID 65 (I): HA 4.102 4.102 3.934 0.168 RESID 65 (I): C 175.720 175.720 175.346 0.374 RESID 65 (I): CA 61.381 61.381 63.479 -2.098 RESID 65 (I): CB 38.611 38.611 36.659 1.952 RESID 65 (I): H 8.713 8.713 8.158 0.555 RESID 66 (E): N 126.115 126.115 121.677 4.438 RESID 66 (E): HA 4.312 4.312 4.043 0.269 RESID 66 (E): C 176.562 176.562 175.813 0.749 RESID 66 (E): CA 56.630 56.630 56.963 -0.333 RESID 66 (E): CB 31.076 31.076 27.077 3.999 RESID 66 (E): H 8.392 8.392 8.757 -0.365 RESID 67 (G): N 109.600 109.600 106.872 2.728 RESID 67 (G): C 173.474 173.474 173.736 -0.262 RESID 67 (G): CA 45.245 45.245 44.479 0.766 RESID 67 (G): H 8.330 8.330 7.964 0.366 RESID 68 (D): N 120.192 120.192 120.357 -0.165 RESID 68 (D): HA 4.627 4.627 4.850 -0.223 RESID 68 (D): C 175.926 175.926 174.842 1.084 RESID 68 (D): CA 54.091 54.091 53.765 0.326 RESID 68 (D): CB 41.396 41.396 42.800 -1.404 RESID 68 (D): H 8.236 8.236 8.330 -0.094 RESID 69 (L): N 123.225 123.225 126.313 -3.088 RESID 69 (L): HA 4.608 4.608 4.831 -0.223 RESID 69 (L): C 175.233 175.233 174.790 0.443 RESID 69 (L): CA 53.190 53.190 51.350 1.840 RESID 69 (L): CB 41.887 41.887 43.532 -1.645 RESID 69 (L): H 8.130 8.130 8.385 -0.255 RESID 70 (P): HA 4.421 4.421 4.504 -0.083 RESID 70 (P): CA 63.224 63.224 63.163 0.061 RESID 70 (P): CB 32.189 32.189 32.339 -0.150 N HA C CA CB H RESID 28 (Q): 4.054 -0.010 -0.171 1.463 0.071 0.870 RESID 29 (I): 1.173 0.178 -0.611 -0.643 0.961 -0.099 RESID 30 (A): 0.275 0.085 -1.325 -0.517 1.920 0.157 RESID 31 (R): -1.565 -0.134 0.383 -0.043 1.365 -0.008 RESID 32 (Y): -5.159 0.162 -0.008 -0.168 3.977 -0.083 RESID 33 (R): -6.115 0.329 0.583 -0.399 1.929 -0.492 RESID 34 (T): -0.406 0.312 1.215 0.205 0.506 0.390 RESID 35 (D): -0.617 0.118 -0.482 1.023 0.092 0.719 RESID 36 (N): -1.684 0.065 0.261 -0.925 -0.660 -0.520 RESID 37 (G): 2.123 ----- 0.202 0.104 ----- 0.374 RESID 38 (E): -1.164 0.072 -1.583 1.383 1.324 -0.680 RESID 39 (E): -5.419 0.846 0.375 -1.267 2.523 -0.544 RESID 40 (F): -3.945 -0.121 -0.013 0.796 0.463 -0.040 RESID 41 (E): -0.647 -0.414 0.840 1.061 -0.400 0.011 RESID 42 (V): 10.163 -0.019 -0.328 1.093 3.122 0.700 RESID 43 (P): ----- 0.498 ----- -1.342 -4.520 ----- RESID 44 (F): -5.146 -0.096 -0.700 0.805 3.218 0.308 RESID 45 (A): 0.727 0.027 0.069 0.072 -0.186 0.221 RESID 46 (D): 3.854 -0.187 -0.227 0.903 -0.159 0.028 RESID 47 (D): -2.551 0.062 0.240 -0.935 -0.434 0.069 RESID 48 (A): -0.737 0.079 0.472 0.364 1.369 -0.015 RESID 49 (E): -2.243 -0.142 -0.063 -0.080 -0.263 -0.262 RESID 50 (I): -0.331 -0.737 0.303 -0.447 -0.575 -0.245 RESID 51 (P): ----- -0.098 1.024 0.515 -0.221 ----- RESID 52 (G): 1.223 ----- 0.634 1.374 ----- 0.044 RESID 53 (T): 0.648 -0.167 -0.508 -0.288 1.513 -0.018 RESID 54 (W): -6.373 -0.234 0.932 -0.659 -0.684 -0.441 RESID 55 (L): 3.341 0.128 -0.449 -0.889 -1.924 -0.554 RESID 56 (C): 0.454 -0.318 1.647 3.652 -0.885 -0.124 RESID 57 (R): -2.360 -0.012 -0.336 -0.217 0.249 -0.402 RESID 58 (N): -2.164 -0.099 0.182 -0.176 -0.643 -0.580 RESID 59 (G): -0.151 ----- -0.052 0.086 ----- 0.305 RESID 60 (M): -0.584 -0.239 0.155 0.565 -0.418 -0.713 RESID 61 (E): -0.171 0.128 -0.101 0.150 0.286 0.148 RESID 62 (G): 4.861 ----- -1.336 0.250 ----- 0.744 RESID 63 (T): -4.089 -0.274 -0.049 0.121 0.960 0.164 RESID 64 (L): -1.232 -0.894 0.280 1.553 0.938 -0.848 RESID 65 (I): -1.888 0.168 0.374 -2.098 1.952 0.555 RESID 66 (E): 4.438 0.269 0.749 -0.333 3.999 -0.365 RESID 67 (G): 2.728 ----- -0.262 0.766 ----- 0.366 RESID 68 (D): -0.165 -0.223 1.084 0.326 -1.404 -0.094 RESID 69 (L): -3.088 -0.223 0.443 1.840 -1.645 -0.255 RESID 70 (P): ----- -0.083 ----- 0.061 -0.150 ----- DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 41 Average Difference: 0.392 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 49 Average Difference: 0.006 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.676 ppm Count: 42 Average Difference: -0.111 +/- 0.675 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 44 Average Difference: -0.173 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.804 ppm Count: 39 Average Difference: -0.547 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 41 Average Difference: 0.030 +/- 0.424 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 120.062 0.606 RESID 27 (R): HA 4.578 4.578 4.074 0.504 RESID 27 (R): C 176.132 176.132 174.996 1.136 RESID 27 (R): CA 55.893 55.893 57.189 -1.296 RESID 27 (R): CB 31.813 31.813 28.937 2.876 RESID 27 (R): H 8.320 8.320 8.593 -0.273 RESID 28 (Q): N 119.898 119.898 115.203 4.695 RESID 28 (Q): HA 4.608 4.608 4.471 0.137 RESID 28 (Q): C 174.372 174.372 173.802 0.570 RESID 28 (Q): CA 55.320 55.320 53.831 1.489 RESID 28 (Q): CB 31.403 31.403 31.681 -0.278 RESID 28 (Q): H 8.756 8.756 7.883 0.873 RESID 29 (I): N 122.828 122.828 120.863 1.965 RESID 29 (I): HA 4.598 4.598 4.134 0.464 RESID 29 (I): C 175.158 175.158 175.356 -0.198 RESID 29 (I): CA 59.825 59.825 60.260 -0.435 RESID 29 (I): CB 38.857 38.857 38.515 0.342 RESID 29 (I): H 8.433 8.433 8.353 0.080 RESID 30 (A): N 131.643 131.643 131.554 0.089 RESID 30 (A): HA 4.578 4.578 4.448 0.130 RESID 30 (A): C 174.728 174.728 175.375 -0.647 RESID 30 (A): CA 50.487 50.487 50.985 -0.498 RESID 30 (A): CB 23.049 23.049 20.479 2.570 RESID 30 (A): H 8.801 8.801 8.431 0.370 RESID 31 (R): N 120.391 120.391 126.157 -5.766 RESID 31 (R): HA 5.450 5.450 5.114 0.337 RESID 31 (R): C 176.076 176.076 174.901 1.175 RESID 31 (R): CA 54.400 54.400 54.740 -0.340 RESID 31 (R): CB 33.400 33.400 32.000 1.400 RESID 31 (R): H 8.285 8.285 8.369 -0.084 RESID 32 (Y): N 119.947 119.947 126.677 -6.730 RESID 32 (Y): HA 5.011 5.011 4.991 0.020 RESID 32 (Y): C 174.803 174.803 174.758 0.045 RESID 32 (Y): CA 57.286 57.286 56.867 0.419 RESID 32 (Y): CB 44.099 44.099 40.794 3.305 RESID 32 (Y): H 8.895 8.895 9.425 -0.530 RESID 33 (R): N 121.071 121.071 124.855 -3.784 RESID 33 (R): HA 5.818 5.818 5.081 0.737 RESID 33 (R): C 177.873 177.873 176.767 1.106 RESID 33 (R): CA 54.091 54.091 55.117 -1.026 RESID 33 (R): CB 34.188 34.188 32.864 1.324 RESID 33 (R): H 8.918 8.918 9.190 -0.272 RESID 34 (T): N 119.578 119.578 119.625 -0.047 RESID 34 (T): HA 5.060 5.060 4.472 0.588 RESID 34 (T): C 177.274 177.274 175.621 1.653 RESID 34 (T): CA 61.545 61.545 60.199 1.346 RESID 34 (T): CB 70.718 70.718 69.814 0.904 RESID 34 (T): H 9.583 9.583 8.669 0.914 RESID 35 (D): N 120.797 120.797 120.178 0.619 RESID 35 (D): HA 4.509 4.509 4.403 0.106 RESID 35 (D): C 176.188 176.188 176.445 -0.257 RESID 35 (D): CA 57.777 57.777 57.029 0.748 RESID 35 (D): CB 40.741 40.741 40.840 -0.099 RESID 35 (D): H 9.601 9.601 8.702 0.899 RESID 36 (N): N 114.714 114.714 115.933 -1.219 RESID 36 (N): HA 4.736 4.736 4.707 0.029 RESID 36 (N): C 176.188 176.188 175.930 0.258 RESID 36 (N): CA 52.617 52.617 53.230 -0.613 RESID 36 (N): CB 37.792 37.792 38.112 -0.320 RESID 36 (N): H 7.824 7.824 8.236 -0.412 RESID 37 (G): N 108.692 108.692 109.120 -0.428 RESID 37 (G): C 174.428 174.428 174.760 -0.332 RESID 37 (G): CA 45.082 45.082 45.337 -0.255 RESID 37 (G): H 8.520 8.520 7.980 0.540 RESID 38 (E): N 120.618 120.618 122.354 -1.736 RESID 38 (E): HA 4.135 4.135 4.369 -0.234 RESID 38 (E): C 174.204 174.204 176.342 -2.138 RESID 38 (E): CA 58.023 58.023 56.614 1.409 RESID 38 (E): CB 31.239 31.239 30.513 0.726 RESID 38 (E): H 7.159 7.159 8.353 -1.194 RESID 39 (E): N 118.314 118.314 122.397 -4.083 RESID 39 (E): HA 5.592 5.592 4.779 0.813 RESID 39 (E): C 176.020 176.020 176.133 -0.113 RESID 39 (E): CA 54.337 54.337 56.283 -1.946 RESID 39 (E): CB 33.451 33.451 30.372 3.079 RESID 39 (E): H 7.904 7.904 8.712 -0.808 RESID 40 (F): N 119.679 119.679 125.802 -6.123 RESID 40 (F): HA 4.736 4.736 4.727 0.009 RESID 40 (F): C 174.410 174.410 174.581 -0.171 RESID 40 (F): CA 57.695 57.695 56.468 1.226 RESID 40 (F): CB 43.280 43.280 40.642 2.638 RESID 40 (F): H 9.181 9.181 9.638 -0.457 RESID 41 (E): N 121.828 121.828 125.017 -3.189 RESID 41 (E): HA 5.080 5.080 5.208 -0.128 RESID 41 (E): C 176.525 176.525 175.558 0.967 RESID 41 (E): CA 55.565 55.565 54.001 1.565 RESID 41 (E): CB 31.403 31.403 31.392 0.011 RESID 41 (E): H 8.741 8.741 8.649 0.092 RESID 42 (V): N 127.341 127.341 117.002 10.339 RESID 42 (V): HA 4.495 4.495 4.334 0.161 RESID 42 (V): C 172.949 172.949 173.228 -0.279 RESID 42 (V): CA 59.415 59.415 58.649 0.766 RESID 42 (V): CB 35.990 35.990 32.803 3.187 RESID 42 (V): H 9.393 9.393 8.700 0.693 RESID 43 (P): HA 5.179 5.179 4.580 0.599 RESID 43 (P): CA 61.545 61.545 62.812 -1.267 RESID 43 (P): CB 26.637 26.637 31.190 -4.553 RESID 44 (F): N 119.921 119.921 125.465 -5.544 RESID 44 (F): HA 4.568 4.568 4.569 -0.001 RESID 44 (F): C 175.046 175.046 175.844 -0.798 RESID 44 (F): CA 57.531 57.531 57.034 0.497 RESID 44 (F): CB 44.017 44.017 40.825 3.192 RESID 44 (F): H 8.901 8.901 8.116 0.785 RESID 45 (A): N 123.051 123.051 123.294 -0.243 RESID 45 (A): HA 4.460 4.460 4.397 0.063 RESID 45 (A): C 178.378 178.378 178.267 0.111 RESID 45 (A): CA 52.207 52.207 51.473 0.734 RESID 45 (A): CB 19.609 19.609 20.005 -0.396 RESID 45 (A): H 8.711 8.711 8.262 0.449 RESID 46 (D): N 119.600 119.600 116.532 3.068 RESID 46 (D): HA 4.312 4.312 4.492 -0.180 RESID 46 (D): C 175.945 175.945 175.951 -0.006 RESID 46 (D): CA 56.712 56.712 55.309 1.403 RESID 46 (D): CB 40.904 40.904 40.792 0.112 RESID 46 (D): H 8.592 8.592 8.638 -0.046 RESID 47 (D): N 115.496 115.496 117.571 -2.075 RESID 47 (D): HA 4.558 4.558 4.518 0.040 RESID 47 (D): C 175.776 175.776 175.474 0.302 RESID 47 (D): CA 53.272 53.272 53.665 -0.393 RESID 47 (D): CB 40.167 40.167 40.648 -0.481 RESID 47 (D): H 8.256 8.256 8.012 0.244 RESID 48 (A): N 122.516 122.516 123.517 -1.001 RESID 48 (A): HA 4.368 4.368 4.411 -0.043 RESID 48 (A): C 177.405 177.405 176.814 0.591 RESID 48 (A): CA 52.207 52.207 51.475 0.732 RESID 48 (A): CB 20.510 20.510 20.611 -0.101 RESID 48 (A): H 7.394 7.394 7.360 0.034 RESID 49 (E): N 120.796 120.796 120.006 0.790 RESID 49 (E): HA 4.211 4.211 4.370 -0.159 RESID 49 (E): C 175.533 175.533 174.974 0.559 RESID 49 (E): CA 55.647 55.647 55.479 0.168 RESID 49 (E): CB 30.093 30.093 30.421 -0.328 RESID 49 (E): H 8.227 8.227 8.274 -0.047 RESID 50 (I): N 127.078 127.078 124.038 3.040 RESID 50 (I): HA 3.474 3.474 4.463 -0.989 RESID 50 (I): C 174.859 174.859 174.204 0.655 RESID 50 (I): CA 58.105 58.105 57.145 0.960 RESID 50 (I): CB 37.464 37.464 37.555 -0.091 RESID 50 (I): H 8.179 8.179 8.363 -0.184 RESID 51 (P): HA 4.716 4.716 4.757 -0.041 RESID 51 (P): C 177.948 177.948 177.220 0.728 RESID 51 (P): CA 62.364 62.364 62.238 0.126 RESID 51 (P): CB 32.796 32.796 33.460 -0.664 RESID 52 (G): N 107.298 107.298 106.027 1.271 RESID 52 (G): C 174.410 174.410 173.186 1.224 RESID 52 (G): CA 46.802 46.802 45.065 1.737 RESID 52 (G): H 8.899 8.899 8.813 0.086 RESID 53 (T): N 110.516 110.516 110.451 0.065 RESID 53 (T): HA 5.645 5.645 5.865 -0.220 RESID 53 (T): C 172.781 172.781 173.306 -0.525 RESID 53 (T): CA 59.579 59.579 59.299 0.280 RESID 53 (T): CB 72.930 72.930 71.695 1.235 RESID 53 (T): H 7.661 7.661 7.722 -0.061 RESID 54 (W): N 120.834 120.834 126.128 -5.294 RESID 54 (W): HA 4.460 4.460 4.669 -0.209 RESID 54 (W): C 174.222 174.222 173.452 0.770 RESID 54 (W): CA 56.057 56.057 56.862 -0.805 RESID 54 (W): CB 31.403 31.403 32.212 -0.810 RESID 54 (W): H 8.161 8.161 8.777 -0.616 RESID 55 (L): N 130.424 130.424 128.657 1.767 RESID 55 (L): HA 4.204 4.204 4.188 0.016 RESID 55 (L): C 175.177 175.177 175.225 -0.048 RESID 55 (L): CA 54.828 54.828 55.139 -0.311 RESID 55 (L): CB 39.921 39.921 41.045 -1.124 RESID 55 (L): H 7.360 7.360 8.125 -0.765 RESID 56 (C): N 125.442 125.442 127.498 -2.056 RESID 56 (C): HA 4.320 4.320 4.735 -0.415 RESID 56 (C): C 176.862 176.862 176.772 0.090 RESID 56 (C): CA 60.070 60.070 57.364 2.706 RESID 56 (C): CB 29.274 29.274 28.920 0.354 RESID 56 (C): H 8.110 8.110 8.550 -0.440 RESID 57 (R): N 120.000 120.000 122.834 -2.834 RESID 57 (R): HA 4.007 4.007 4.148 -0.141 RESID 57 (R): C 175.608 175.608 177.431 -1.823 RESID 57 (R): CA 58.350 58.350 58.620 -0.270 RESID 57 (R): CB 29.847 29.847 29.723 0.124 RESID 57 (R): H 8.120 8.120 9.004 -0.884 RESID 58 (N): N 114.879 114.879 116.058 -1.179 RESID 58 (N): HA 4.627 4.627 4.651 -0.024 RESID 58 (N): C 175.982 175.982 176.093 -0.111 RESID 58 (N): CA 52.453 52.453 53.474 -1.021 RESID 58 (N): CB 37.546 37.546 38.322 -0.776 RESID 58 (N): H 6.907 6.907 7.797 -0.890 RESID 59 (G): N 107.258 107.258 106.323 0.935 RESID 59 (G): C 173.324 173.324 173.360 -0.036 RESID 59 (G): CA 45.245 45.245 45.087 0.158 RESID 59 (G): H 8.222 8.222 7.955 0.267 RESID 60 (M): N 118.147 118.147 119.146 -0.999 RESID 60 (M): HA 4.539 4.539 4.661 -0.122 RESID 60 (M): C 174.353 174.353 174.721 -0.368 RESID 60 (M): CA 54.091 54.091 53.004 1.087 RESID 60 (M): CB 35.007 35.007 34.612 0.395 RESID 60 (M): H 7.386 7.386 7.477 -0.091 RESID 61 (E): N 121.830 121.830 124.583 -2.753 RESID 61 (E): HA 4.519 4.519 4.276 0.243 RESID 61 (E): C 176.637 176.637 176.615 0.022 RESID 61 (E): CA 56.876 56.876 56.651 0.225 RESID 61 (E): CB 30.584 30.584 28.722 1.862 RESID 61 (E): H 8.742 8.742 8.695 0.047 RESID 62 (G): N 116.891 116.891 113.165 3.726 RESID 62 (G): C 172.145 172.145 173.155 -1.010 RESID 62 (G): CA 44.344 44.344 44.483 -0.139 RESID 62 (G): H 9.783 9.783 8.549 1.234 RESID 63 (T): N 116.976 116.976 119.460 -2.484 RESID 63 (T): HA 5.060 5.060 5.452 -0.392 RESID 63 (T): C 174.709 174.709 174.276 0.433 RESID 63 (T): CA 62.036 62.036 61.028 1.008 RESID 63 (T): CB 71.128 71.128 71.361 -0.233 RESID 63 (T): H 8.811 8.811 8.319 0.492 RESID 64 (L): N 129.784 129.784 130.089 -0.305 RESID 64 (L): HA 3.749 3.749 5.019 -1.270 RESID 64 (L): C 176.581 176.581 176.426 0.155 RESID 64 (L): CA 56.303 56.303 53.993 2.310 RESID 64 (L): CB 43.198 43.198 43.128 0.070 RESID 64 (L): H 8.178 8.178 8.234 -0.056 RESID 65 (I): N 127.682 127.682 127.881 -0.199 RESID 65 (I): HA 4.102 4.102 3.874 0.228 RESID 65 (I): C 175.720 175.720 175.259 0.461 RESID 65 (I): CA 61.381 61.381 62.918 -1.537 RESID 65 (I): CB 38.611 38.611 36.727 1.884 RESID 65 (I): H 8.713 8.713 7.972 0.741 RESID 66 (E): N 126.115 126.115 122.491 3.624 RESID 66 (E): HA 4.312 4.312 4.068 0.244 RESID 66 (E): C 176.562 176.562 175.396 1.166 RESID 66 (E): CA 56.630 56.630 56.983 -0.353 RESID 66 (E): CB 31.076 31.076 27.003 4.073 RESID 66 (E): H 8.392 8.392 8.686 -0.294 RESID 67 (G): N 109.600 109.600 107.060 2.540 RESID 67 (G): C 173.474 173.474 173.442 0.032 RESID 67 (G): CA 45.245 45.245 44.525 0.720 RESID 67 (G): H 8.330 8.330 7.818 0.512 RESID 68 (D): N 120.192 120.192 119.790 0.402 RESID 68 (D): HA 4.627 4.627 4.703 -0.076 RESID 68 (D): C 175.926 175.926 175.506 0.420 RESID 68 (D): CA 54.091 54.091 53.716 0.375 RESID 68 (D): CB 41.396 41.396 42.712 -1.316 RESID 68 (D): H 8.236 8.236 8.229 0.007 RESID 69 (L): N 123.225 123.225 126.714 -3.489 RESID 69 (L): HA 4.608 4.608 4.744 -0.136 RESID 69 (L): C 175.233 175.233 175.053 0.180 RESID 69 (L): CA 53.190 53.190 51.842 1.348 RESID 69 (L): CB 41.887 41.887 42.232 -0.345 RESID 69 (L): H 8.130 8.130 8.285 -0.155 RESID 70 (P): HA 4.421 4.421 4.558 -0.137 RESID 70 (P): CA 63.224 63.224 62.752 0.472 RESID 70 (P): CB 32.189 32.189 32.441 -0.252 N HA C CA CB H RESID 28 (Q): 4.695 0.137 0.570 1.489 -0.278 0.873 RESID 29 (I): 1.965 0.464 -0.198 -0.435 0.342 0.080 RESID 30 (A): 0.089 0.130 -0.647 -0.498 2.570 0.370 RESID 31 (R): -5.766 0.337 1.175 -0.340 1.400 -0.084 RESID 32 (Y): -6.730 0.020 0.045 0.419 3.305 -0.530 RESID 33 (R): -3.784 0.737 1.106 -1.026 1.324 -0.272 RESID 34 (T): -0.047 0.588 1.653 1.346 0.904 0.914 RESID 35 (D): 0.619 0.106 -0.257 0.748 -0.099 0.899 RESID 36 (N): -1.219 0.029 0.258 -0.613 -0.320 -0.412 RESID 37 (G): -0.428 ----- -0.332 -0.255 ----- 0.540 RESID 38 (E): -1.736 -0.234 -2.138 1.409 0.726 -1.194 RESID 39 (E): -4.083 0.813 -0.113 -1.946 3.079 -0.808 RESID 40 (F): -6.123 0.009 -0.171 1.226 2.638 -0.457 RESID 41 (E): -3.189 -0.128 0.967 1.565 0.011 0.092 RESID 42 (V): 10.339 0.161 -0.279 0.766 3.187 0.693 RESID 43 (P): ----- 0.599 ----- -1.267 -4.553 ----- RESID 44 (F): -5.544 -0.001 -0.798 0.497 3.192 0.785 RESID 45 (A): -0.243 0.063 0.111 0.734 -0.396 0.449 RESID 46 (D): 3.068 -0.180 -0.006 1.403 0.112 -0.046 RESID 47 (D): -2.075 0.040 0.302 -0.393 -0.481 0.244 RESID 48 (A): -1.001 -0.043 0.591 0.732 -0.101 0.034 RESID 49 (E): 0.790 -0.159 0.559 0.168 -0.328 -0.047 RESID 50 (I): 3.040 -0.989 0.655 0.960 -0.091 -0.184 RESID 51 (P): ----- -0.041 0.728 0.126 -0.664 ----- RESID 52 (G): 1.271 ----- 1.224 1.737 ----- 0.086 RESID 53 (T): 0.065 -0.220 -0.525 0.280 1.235 -0.061 RESID 54 (W): -5.294 -0.209 0.770 -0.805 -0.810 -0.616 RESID 55 (L): 1.767 0.016 -0.048 -0.311 -1.124 -0.765 RESID 56 (C): -2.056 -0.415 0.090 2.706 0.354 -0.440 RESID 57 (R): -2.834 -0.141 -1.823 -0.270 0.124 -0.884 RESID 58 (N): -1.179 -0.024 -0.111 -1.021 -0.776 -0.890 RESID 59 (G): 0.935 ----- -0.036 0.158 ----- 0.267 RESID 60 (M): -0.999 -0.122 -0.368 1.087 0.395 -0.091 RESID 61 (E): -2.753 0.243 0.022 0.225 1.862 0.047 RESID 62 (G): 3.726 ----- -1.010 -0.139 ----- 1.234 RESID 63 (T): -2.484 -0.392 0.433 1.008 -0.233 0.492 RESID 64 (L): -0.305 -1.270 0.155 2.310 0.070 -0.056 RESID 65 (I): -0.199 0.228 0.461 -1.537 1.884 0.741 RESID 66 (E): 3.624 0.244 1.166 -0.353 4.073 -0.294 RESID 67 (G): 2.540 ----- 0.032 0.720 ----- 0.512 RESID 68 (D): 0.402 -0.076 0.420 0.375 -1.316 0.007 RESID 69 (L): -3.489 -0.136 0.180 1.348 -0.345 -0.155 RESID 70 (P): ----- -0.137 ----- 0.472 -0.252 ----- DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 41 Average Difference: 0.586 +/- 3.334 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 49 Average Difference: -0.014 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 42 Average Difference: -0.142 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 44 Average Difference: -0.307 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 39 Average Difference: -0.602 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 41 Average Difference: -0.020 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (R): N 120.668 120.668 120.593 0.075 RESID 27 (R): HA 4.578 4.578 4.760 -0.182 RESID 27 (R): C 176.132 176.132 174.806 1.326 RESID 27 (R): CA 55.893 55.893 56.241 -0.348 RESID 27 (R): CB 31.813 31.813 31.623 0.190 RESID 27 (R): H 8.320 8.320 8.372 -0.052 RESID 28 (Q): N 119.898 119.898 123.383 -3.485 RESID 28 (Q): HA 4.608 4.608 4.641 -0.033 RESID 28 (Q): C 174.372 174.372 174.688 -0.316 RESID 28 (Q): CA 55.320 55.320 54.154 1.166 RESID 28 (Q): CB 31.403 31.403 31.014 0.389 RESID 28 (Q): H 8.756 8.756 8.201 0.555 RESID 29 (I): N 122.828 122.828 123.180 -0.352 RESID 29 (I): HA 4.598 4.598 4.486 0.112 RESID 29 (I): C 175.158 175.158 176.113 -0.955 RESID 29 (I): CA 59.825 59.825 60.577 -0.752 RESID 29 (I): CB 38.857 38.857 38.208 0.649 RESID 29 (I): H 8.433 8.433 8.575 -0.142 RESID 30 (A): N 131.643 131.643 132.822 -1.179 RESID 30 (A): HA 4.578 4.578 4.572 0.006 RESID 30 (A): C 174.728 174.728 175.415 -0.687 RESID 30 (A): CA 50.487 50.487 50.749 -0.262 RESID 30 (A): CB 23.049 23.049 20.608 2.441 RESID 30 (A): H 8.801 8.801 8.876 -0.075 RESID 31 (R): N 120.391 120.391 119.907 0.484 RESID 31 (R): HA 5.450 5.450 5.248 0.202 RESID 31 (R): C 176.076 176.076 175.193 0.883 RESID 31 (R): CA 54.400 54.400 54.975 -0.575 RESID 31 (R): CB 33.400 33.400 31.677 1.724 RESID 31 (R): H 8.285 8.285 8.330 -0.045 RESID 32 (Y): N 119.947 119.947 124.261 -4.314 RESID 32 (Y): HA 5.011 5.011 4.871 0.140 RESID 32 (Y): C 174.803 174.803 174.348 0.455 RESID 32 (Y): CA 57.286 57.286 57.884 -0.598 RESID 32 (Y): CB 44.099 44.099 39.779 4.320 RESID 32 (Y): H 8.895 8.895 8.825 0.070 RESID 33 (R): N 121.071 121.071 126.760 -5.689 RESID 33 (R): HA 5.818 5.818 5.331 0.487 RESID 33 (R): C 177.873 177.873 177.001 0.872 RESID 33 (R): CA 54.091 54.091 54.570 -0.479 RESID 33 (R): CB 34.188 34.188 33.191 0.997 RESID 33 (R): H 8.918 8.918 9.357 -0.439 RESID 34 (T): N 119.578 119.578 119.504 0.074 RESID 34 (T): HA 5.060 5.060 4.502 0.558 RESID 34 (T): C 177.274 177.274 175.289 1.985 RESID 34 (T): CA 61.545 61.545 62.072 -0.527 RESID 34 (T): CB 70.718 70.718 69.960 0.758 RESID 34 (T): H 9.583 9.583 9.144 0.439 RESID 35 (D): N 120.797 120.797 123.477 -2.680 RESID 35 (D): HA 4.509 4.509 4.547 -0.038 RESID 35 (D): C 176.188 176.188 177.182 -0.994 RESID 35 (D): CA 57.777 57.777 56.022 1.755 RESID 35 (D): CB 40.741 40.741 40.869 -0.128 RESID 35 (D): H 9.601 9.601 8.621 0.980 RESID 36 (N): N 114.714 114.714 116.852 -2.138 RESID 36 (N): HA 4.736 4.736 4.631 0.105 RESID 36 (N): C 176.188 176.188 176.315 -0.127 RESID 36 (N): CA 52.617 52.617 53.580 -0.963 RESID 36 (N): CB 37.792 37.792 39.376 -1.584 RESID 36 (N): H 7.824 7.824 8.021 -0.197 RESID 37 (G): N 108.692 108.692 105.849 2.843 RESID 37 (G): C 174.428 174.428 174.162 0.266 RESID 37 (G): CA 45.082 45.082 44.803 0.279 RESID 37 (G): H 8.520 8.520 8.107 0.413 RESID 38 (E): N 120.618 120.618 121.989 -1.371 RESID 38 (E): HA 4.135 4.135 4.531 -0.396 RESID 38 (E): C 174.204 174.204 175.591 -1.387 RESID 38 (E): CA 58.023 58.023 54.892 3.131 RESID 38 (E): CB 31.239 31.239 30.534 0.705 RESID 38 (E): H 7.159 7.159 7.938 -0.779 RESID 39 (E): N 118.314 118.314 121.967 -3.653 RESID 39 (E): HA 5.592 5.592 4.588 1.004 RESID 39 (E): C 176.020 176.020 175.459 0.561 RESID 39 (E): CA 54.337 54.337 55.533 -1.196 RESID 39 (E): CB 33.451 33.451 30.975 2.476 RESID 39 (E): H 7.904 7.904 8.599 -0.695 RESID 40 (F): N 119.679 119.679 122.235 -2.556 RESID 40 (F): HA 4.736 4.736 4.849 -0.113 RESID 40 (F): C 174.410 174.410 174.464 -0.054 RESID 40 (F): CA 57.695 57.695 56.983 0.712 RESID 40 (F): CB 43.280 43.280 42.582 0.698 RESID 40 (F): H 9.181 9.181 8.870 0.311 RESID 41 (E): N 121.828 121.828 123.579 -1.751 RESID 41 (E): HA 5.080 5.080 5.409 -0.329 RESID 41 (E): C 176.525 176.525 175.833 0.692 RESID 41 (E): CA 55.565 55.565 54.714 0.851 RESID 41 (E): CB 31.403 31.403 31.639 -0.236 RESID 41 (E): H 8.741 8.741 8.715 0.026 RESID 42 (V): N 127.341 127.341 116.447 10.894 RESID 42 (V): HA 4.495 4.495 4.516 -0.021 RESID 42 (V): C 172.949 172.949 173.234 -0.285 RESID 42 (V): CA 59.415 59.415 58.441 0.974 RESID 42 (V): CB 35.990 35.990 33.307 2.683 RESID 42 (V): H 9.393 9.393 8.449 0.944 RESID 43 (P): HA 5.179 5.179 4.681 0.498 RESID 43 (P): CA 61.545 61.545 62.742 -1.197 RESID 43 (P): CB 26.637 26.637 30.997 -4.359 RESID 44 (F): N 119.921 119.921 125.476 -5.555 RESID 44 (F): HA 4.568 4.568 4.610 -0.042 RESID 44 (F): C 175.046 175.046 175.243 -0.197 RESID 44 (F): CA 57.531 57.531 56.921 0.610 RESID 44 (F): CB 44.017 44.017 41.662 2.355 RESID 44 (F): H 8.901 8.901 8.796 0.105 RESID 45 (A): N 123.051 123.051 122.372 0.679 RESID 45 (A): HA 4.460 4.460 4.271 0.189 RESID 45 (A): C 178.378 178.378 178.185 0.193 RESID 45 (A): CA 52.207 52.207 51.552 0.655 RESID 45 (A): CB 19.609 19.609 20.157 -0.548 RESID 45 (A): H 8.711 8.711 8.326 0.385 RESID 46 (D): N 119.600 119.600 119.580 0.020 RESID 46 (D): HA 4.312 4.312 4.447 -0.135 RESID 46 (D): C 175.945 175.945 176.567 -0.622 RESID 46 (D): CA 56.712 56.712 55.961 0.751 RESID 46 (D): CB 40.904 40.904 41.074 -0.170 RESID 46 (D): H 8.592 8.592 8.451 0.141 RESID 47 (D): N 115.496 115.496 117.955 -2.459 RESID 47 (D): HA 4.558 4.558 4.587 -0.029 RESID 47 (D): C 175.776 175.776 175.494 0.282 RESID 47 (D): CA 53.272 53.272 55.048 -1.776 RESID 47 (D): CB 40.167 40.167 40.968 -0.801 RESID 47 (D): H 8.256 8.256 8.486 -0.230 RESID 48 (A): N 122.516 122.516 122.645 -0.129 RESID 48 (A): HA 4.368 4.368 4.503 -0.135 RESID 48 (A): C 177.405 177.405 176.195 1.210 RESID 48 (A): CA 52.207 52.207 51.239 0.968 RESID 48 (A): CB 20.510 20.510 20.657 -0.147 RESID 48 (A): H 7.394 7.394 7.262 0.132 RESID 49 (E): N 120.796 120.796 120.999 -0.203 RESID 49 (E): HA 4.211 4.211 4.419 -0.208 RESID 49 (E): C 175.533 175.533 175.124 0.409 RESID 49 (E): CA 55.647 55.647 55.778 -0.131 RESID 49 (E): CB 30.093 30.093 30.550 -0.457 RESID 49 (E): H 8.227 8.227 8.321 -0.094 RESID 50 (I): N 127.078 127.078 124.017 3.061 RESID 50 (I): HA 3.474 3.474 4.315 -0.841 RESID 50 (I): C 174.859 174.859 174.632 0.227 RESID 50 (I): CA 58.105 58.105 56.572 1.533 RESID 50 (I): CB 37.464 37.464 37.003 0.461 RESID 50 (I): H 8.179 8.179 8.315 -0.136 RESID 51 (P): HA 4.716 4.716 4.897 -0.181 RESID 51 (P): C 177.948 177.948 177.089 0.859 RESID 51 (P): CA 62.364 62.364 61.855 0.509 RESID 51 (P): CB 32.796 32.796 33.211 -0.415 RESID 52 (G): N 107.298 107.298 105.969 1.329 RESID 52 (G): C 174.410 174.410 173.444 0.966 RESID 52 (G): CA 46.802 46.802 45.386 1.416 RESID 52 (G): H 8.899 8.899 8.741 0.158 RESID 53 (T): N 110.516 110.516 109.930 0.586 RESID 53 (T): HA 5.645 5.645 5.794 -0.149 RESID 53 (T): C 172.781 172.781 173.243 -0.462 RESID 53 (T): CA 59.579 59.579 60.066 -0.487 RESID 53 (T): CB 72.930 72.930 71.996 0.934 RESID 53 (T): H 7.661 7.661 7.596 0.065 RESID 54 (W): N 120.834 120.834 127.255 -6.421 RESID 54 (W): HA 4.460 4.460 4.627 -0.167 RESID 54 (W): C 174.222 174.222 173.189 1.033 RESID 54 (W): CA 56.057 56.057 56.530 -0.473 RESID 54 (W): CB 31.403 31.403 32.189 -0.786 RESID 54 (W): H 8.161 8.161 8.599 -0.438 RESID 55 (L): N 130.424 130.424 127.567 2.857 RESID 55 (L): HA 4.204 4.204 4.008 0.196 RESID 55 (L): C 175.177 175.177 175.490 -0.313 RESID 55 (L): CA 54.828 54.828 55.946 -1.118 RESID 55 (L): CB 39.921 39.921 41.645 -1.724 RESID 55 (L): H 7.360 7.360 7.772 -0.412 RESID 56 (C): N 125.442 125.442 126.610 -1.168 RESID 56 (C): HA 4.320 4.320 4.580 -0.260 RESID 56 (C): C 176.862 176.862 175.873 0.989 RESID 56 (C): CA 60.070 60.070 56.439 3.631 RESID 56 (C): CB 29.274 29.274 29.764 -0.490 RESID 56 (C): H 8.110 8.110 8.328 -0.218 RESID 57 (R): N 120.000 120.000 123.261 -3.261 RESID 57 (R): HA 4.007 4.007 4.165 -0.158 RESID 57 (R): C 175.608 175.608 176.093 -0.485 RESID 57 (R): CA 58.350 58.350 58.023 0.327 RESID 57 (R): CB 29.847 29.847 29.266 0.581 RESID 57 (R): H 8.120 8.120 8.741 -0.621 RESID 58 (N): N 114.879 114.879 115.235 -0.356 RESID 58 (N): HA 4.627 4.627 4.781 -0.154 RESID 58 (N): C 175.982 175.982 176.034 -0.052 RESID 58 (N): CA 52.453 52.453 52.766 -0.313 RESID 58 (N): CB 37.546 37.546 37.977 -0.431 RESID 58 (N): H 6.907 6.907 7.526 -0.619 RESID 59 (G): N 107.258 107.258 109.426 -2.168 RESID 59 (G): C 173.324 173.324 173.082 0.242 RESID 59 (G): CA 45.245 45.245 45.049 0.196 RESID 59 (G): H 8.222 8.222 8.173 0.049 RESID 60 (M): N 118.147 118.147 119.718 -1.571 RESID 60 (M): HA 4.539 4.539 4.694 -0.155 RESID 60 (M): C 174.353 174.353 174.419 -0.066 RESID 60 (M): CA 54.091 54.091 54.426 -0.335 RESID 60 (M): CB 35.007 35.007 35.162 -0.155 RESID 60 (M): H 7.386 7.386 7.654 -0.268 RESID 61 (E): N 121.830 121.830 126.433 -4.603 RESID 61 (E): HA 4.519 4.519 4.292 0.227 RESID 61 (E): C 176.637 176.637 176.517 0.120 RESID 61 (E): CA 56.876 56.876 56.214 0.662 RESID 61 (E): CB 30.584 30.584 29.178 1.406 RESID 61 (E): H 8.742 8.742 8.769 -0.027 RESID 62 (G): N 116.891 116.891 112.883 4.008 RESID 62 (G): C 172.145 172.145 173.676 -1.531 RESID 62 (G): CA 44.344 44.344 45.007 -0.663 RESID 62 (G): H 9.783 9.783 8.250 1.533 RESID 63 (T): N 116.976 116.976 119.092 -2.116 RESID 63 (T): HA 5.060 5.060 5.387 -0.327 RESID 63 (T): C 174.709 174.709 174.689 0.020 RESID 63 (T): CA 62.036 62.036 61.960 0.076 RESID 63 (T): CB 71.128 71.128 70.866 0.262 RESID 63 (T): H 8.811 8.811 8.566 0.245 RESID 64 (L): N 129.784 129.784 130.243 -0.459 RESID 64 (L): HA 3.749 3.749 5.098 -1.349 RESID 64 (L): C 176.581 176.581 176.482 0.099 RESID 64 (L): CA 56.303 56.303 54.931 1.373 RESID 64 (L): CB 43.198 43.198 42.800 0.398 RESID 64 (L): H 8.178 8.178 8.884 -0.706 RESID 65 (I): N 127.682 127.682 127.553 0.129 RESID 65 (I): HA 4.102 4.102 3.959 0.143 RESID 65 (I): C 175.720 175.720 175.435 0.285 RESID 65 (I): CA 61.381 61.381 62.276 -0.895 RESID 65 (I): CB 38.611 38.611 37.409 1.202 RESID 65 (I): H 8.713 8.713 8.161 0.552 RESID 66 (E): N 126.115 126.115 123.538 2.577 RESID 66 (E): HA 4.312 4.312 4.056 0.256 RESID 66 (E): C 176.562 176.562 175.160 1.402 RESID 66 (E): CA 56.630 56.630 56.940 -0.310 RESID 66 (E): CB 31.076 31.076 28.173 2.903 RESID 66 (E): H 8.392 8.392 8.931 -0.539 RESID 67 (G): N 109.600 109.600 109.677 -0.077 RESID 67 (G): C 173.474 173.474 172.771 0.703 RESID 67 (G): CA 45.245 45.245 44.529 0.716 RESID 67 (G): H 8.330 8.330 8.328 0.002 RESID 68 (D): N 120.192 120.192 119.816 0.376 RESID 68 (D): HA 4.627 4.627 4.907 -0.280 RESID 68 (D): C 175.926 175.926 176.114 -0.188 RESID 68 (D): CA 54.091 54.091 53.038 1.053 RESID 68 (D): CB 41.396 41.396 42.930 -1.534 RESID 68 (D): H 8.236 8.236 8.275 -0.039 RESID 69 (L): N 123.225 123.225 125.489 -2.264 RESID 69 (L): HA 4.608 4.608 4.565 0.043 RESID 69 (L): C 175.233 175.233 175.345 -0.112 RESID 69 (L): CA 53.190 53.190 52.978 0.212 RESID 69 (L): CB 41.887 41.887 42.002 -0.115 RESID 69 (L): H 8.130 8.130 8.451 -0.321 RESID 70 (P): HA 4.421 4.421 4.457 -0.036 RESID 70 (P): CA 63.224 63.224 63.251 -0.027 RESID 70 (P): CB 32.189 32.189 32.209 -0.020 N HA C CA CB H RESID 28 (Q): -3.485 -0.033 -0.316 1.166 0.389 0.555 RESID 29 (I): -0.352 0.112 -0.955 -0.752 0.649 -0.142 RESID 30 (A): -1.179 0.006 -0.687 -0.262 2.441 -0.075 RESID 31 (R): 0.484 0.202 0.883 -0.575 1.724 -0.045 RESID 32 (Y): -4.314 0.140 0.455 -0.598 4.320 0.070 RESID 33 (R): -5.689 0.487 0.872 -0.479 0.997 -0.439 RESID 34 (T): 0.074 0.558 1.985 -0.527 0.758 0.439 RESID 35 (D): -2.680 -0.038 -0.994 1.755 -0.128 0.980 RESID 36 (N): -2.138 0.105 -0.127 -0.963 -1.584 -0.197 RESID 37 (G): 2.843 ----- 0.266 0.279 ----- 0.413 RESID 38 (E): -1.371 -0.396 -1.387 3.131 0.705 -0.779 RESID 39 (E): -3.653 1.004 0.561 -1.196 2.476 -0.695 RESID 40 (F): -2.556 -0.113 -0.054 0.712 0.698 0.311 RESID 41 (E): -1.751 -0.329 0.692 0.851 -0.236 0.026 RESID 42 (V): 10.894 -0.021 -0.285 0.974 2.683 0.944 RESID 43 (P): ----- 0.498 ----- -1.197 -4.359 ----- RESID 44 (F): -5.555 -0.042 -0.197 0.610 2.355 0.105 RESID 45 (A): 0.679 0.189 0.193 0.655 -0.548 0.385 RESID 46 (D): 0.020 -0.135 -0.622 0.751 -0.170 0.141 RESID 47 (D): -2.459 -0.029 0.282 -1.776 -0.801 -0.230 RESID 48 (A): -0.129 -0.135 1.210 0.968 -0.147 0.132 RESID 49 (E): -0.203 -0.208 0.409 -0.131 -0.457 -0.094 RESID 50 (I): 3.061 -0.841 0.227 1.533 0.461 -0.136 RESID 51 (P): ----- -0.181 0.859 0.509 -0.415 ----- RESID 52 (G): 1.329 ----- 0.966 1.416 ----- 0.158 RESID 53 (T): 0.586 -0.149 -0.462 -0.487 0.934 0.065 RESID 54 (W): -6.421 -0.167 1.033 -0.473 -0.786 -0.438 RESID 55 (L): 2.857 0.196 -0.313 -1.118 -1.724 -0.412 RESID 56 (C): -1.168 -0.260 0.989 3.631 -0.490 -0.218 RESID 57 (R): -3.261 -0.158 -0.485 0.327 0.581 -0.621 RESID 58 (N): -0.356 -0.154 -0.052 -0.313 -0.431 -0.619 RESID 59 (G): -2.168 ----- 0.242 0.196 ----- 0.049 RESID 60 (M): -1.571 -0.155 -0.066 -0.335 -0.155 -0.268 RESID 61 (E): -4.603 0.227 0.120 0.662 1.406 -0.027 RESID 62 (G): 4.008 ----- -1.531 -0.663 ----- 1.533 RESID 63 (T): -2.116 -0.327 0.020 0.076 0.262 0.245 RESID 64 (L): -0.459 -1.349 0.099 1.373 0.398 -0.706 RESID 65 (I): 0.129 0.143 0.285 -0.895 1.202 0.552 RESID 66 (E): 2.577 0.256 1.402 -0.310 2.903 -0.539 RESID 67 (G): -0.077 ----- 0.703 0.716 ----- 0.002 RESID 68 (D): 0.376 -0.280 -0.188 1.053 -1.534 -0.039 RESID 69 (L): -2.264 0.043 -0.112 0.212 -0.115 -0.321 RESID 70 (P): ----- -0.036 ----- -0.027 -0.020 ----- DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 41 Average Difference: 0.780 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 49 Average Difference: 0.020 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.761 ppm Count: 42 Average Difference: -0.173 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 44 Average Difference: -0.230 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 39 Average Difference: -0.370 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 41 Average Difference: -0.000 +/- 0.478 ppm