For BMRB entry 25836: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 116.634 -3.951 RESID 2 (T): HA 4.483 4.483 4.251 0.232 RESID 2 (T): H 8.031 8.031 8.005 0.026 RESID 3 (P): HA 4.312 4.312 4.464 -0.152 RESID 3 (P): CA 51.149 51.149 62.434 -11.285 RESID 3 (P): CB 29.323 29.323 32.598 -3.275 RESID 4 (V): N 120.622 120.622 120.457 0.165 RESID 4 (V): HA 4.270 4.270 4.310 -0.040 RESID 4 (V): CA 58.505 58.505 61.566 -3.061 RESID 4 (V): CB 31.307 31.307 32.544 -1.237 RESID 4 (V): H 8.113 8.113 8.176 -0.063 RESID 5 (G): N 115.132 115.132 115.068 0.064 RESID 5 (G): CA 44.133 44.133 45.175 -1.042 RESID 5 (G): H 8.736 8.736 8.784 -0.048 RESID 6 (N): N 123.501 123.501 118.870 4.631 RESID 6 (N): HA 4.728 4.728 4.658 0.070 RESID 6 (N): CA 50.698 50.698 53.380 -2.682 RESID 6 (N): CB 36.797 36.797 39.776 -2.978 RESID 6 (N): H 9.148 9.148 8.723 0.425 RESID 7 (N): N 118.968 118.968 118.954 0.014 RESID 7 (N): HA 5.295 5.295 4.766 0.529 RESID 7 (N): CA 51.671 51.671 54.124 -2.453 RESID 7 (N): CB 39.601 39.601 38.249 1.352 RESID 7 (N): H 8.515 8.515 8.395 0.120 RESID 8 (K): N 123.142 123.142 122.693 0.449 RESID 8 (K): HA 3.809 3.809 4.265 -0.456 RESID 8 (K): CA 55.264 55.264 57.288 -2.024 RESID 8 (K): CB 29.383 29.383 33.056 -3.673 RESID 8 (K): H 9.294 9.294 8.631 0.663 RESID 9 (C): N 111.161 111.161 118.736 -7.575 RESID 9 (C): HA 4.070 4.070 4.262 -0.192 RESID 9 (C): CA 51.847 51.847 59.195 -7.348 RESID 9 (C): CB 32.263 32.263 24.995 7.268 RESID 9 (C): H 6.690 6.690 8.071 -1.381 RESID 10 (W): N 119.159 119.159 125.702 -6.543 RESID 10 (W): HA 4.937 4.937 4.435 0.502 RESID 10 (W): CA 53.032 53.032 57.596 -4.564 RESID 10 (W): CB 26.379 26.379 31.098 -4.719 RESID 10 (W): H 8.232 8.232 8.060 0.172 RESID 11 (A): N 119.150 119.150 122.139 -2.989 RESID 11 (A): HA 4.352 4.352 4.268 0.084 RESID 11 (A): CA 49.381 49.381 51.484 -2.103 RESID 11 (A): CB 17.253 17.253 19.472 -2.219 RESID 11 (A): H 8.159 8.159 8.164 -0.005 RESID 12 (I): N 121.974 121.974 123.925 -1.951 RESID 12 (I): HA 3.599 3.599 3.706 -0.107 RESID 12 (I): CA 59.657 59.657 61.894 -2.237 RESID 12 (I): CB 34.763 34.763 35.852 -1.089 RESID 12 (I): H 8.448 8.448 8.653 -0.205 RESID 13 (G): N 114.867 114.867 117.130 -2.263 RESID 13 (G): CA 41.954 41.954 45.031 -3.076 RESID 13 (G): H 9.649 9.649 8.915 0.734 RESID 14 (T): N 118.155 118.155 117.564 0.591 RESID 14 (T): HA 4.049 4.049 4.642 -0.593 RESID 14 (T): CA 61.464 61.464 61.417 0.047 RESID 14 (T): CB 67.426 67.426 69.942 -2.516 RESID 14 (T): H 8.076 8.076 8.015 0.061 RESID 15 (T): N 123.193 123.193 117.428 5.765 RESID 15 (T): HA 4.824 4.824 4.610 0.214 RESID 15 (T): CA 61.148 61.148 62.329 -1.181 RESID 15 (T): CB 66.798 66.798 69.353 -2.555 RESID 15 (T): H 8.498 8.498 8.416 0.082 RESID 16 (C): N 119.932 119.932 122.114 -2.182 RESID 16 (C): HA 5.510 5.510 4.703 0.807 RESID 16 (C): CA 50.274 50.274 56.617 -6.343 RESID 16 (C): CB 45.557 45.557 29.555 16.002 RESID 16 (C): H 8.384 8.384 7.992 0.392 RESID 17 (S): N 114.553 114.553 118.005 -3.452 RESID 17 (S): HA 4.676 4.676 4.532 0.144 RESID 17 (S): CA 56.391 56.391 57.812 -1.421 RESID 17 (S): CB 62.251 62.251 63.846 -1.595 RESID 17 (S): H 9.853 9.853 8.471 1.382 RESID 18 (D): N 119.019 119.019 120.568 -1.549 RESID 18 (D): HA 4.630 4.630 4.317 0.313 RESID 18 (D): CA 50.649 50.649 55.494 -4.845 RESID 18 (D): CB 41.339 41.339 40.648 0.691 RESID 18 (D): H 7.767 7.767 8.150 -0.383 RESID 19 (D): N 121.627 121.627 118.065 3.562 RESID 19 (D): HA 4.246 4.246 4.292 -0.046 RESID 19 (D): CA 55.706 55.706 55.190 0.516 RESID 19 (D): CB 37.099 37.099 39.730 -2.631 RESID 19 (D): H 8.916 8.916 8.604 0.312 RESID 20 (C): N 117.427 117.427 114.271 3.156 RESID 20 (C): HA 4.689 4.689 4.091 0.598 RESID 20 (C): CA 52.798 52.798 59.741 -6.943 RESID 20 (C): CB 36.331 36.331 25.962 10.368 RESID 20 (C): H 9.308 9.308 8.613 0.695 RESID 21 (D): N 120.031 120.031 120.643 -0.612 RESID 21 (D): HA 3.728 3.728 4.292 -0.564 RESID 21 (D): CA 53.926 53.926 57.717 -3.791 RESID 21 (D): CB 39.032 39.032 40.805 -1.773 RESID 21 (D): H 7.897 7.897 8.143 -0.246 RESID 22 (C): N 112.949 112.949 117.524 -4.575 RESID 22 (C): HA 5.274 5.274 4.604 0.670 RESID 22 (C): CA 48.641 48.641 58.575 -9.934 RESID 22 (C): CB 36.172 36.172 28.857 7.315 RESID 22 (C): H 7.120 7.120 7.817 -0.697 RESID 23 (C): N 124.612 124.612 122.054 2.558 RESID 23 (C): H 11.256 11.256 8.843 2.413 RESID 24 (P): HA 4.046 4.046 4.322 -0.276 RESID 24 (P): CA 63.522 63.522 65.097 -1.575 RESID 24 (P): CB 37.298 37.298 32.349 4.949 RESID 25 (E): N 114.549 114.549 116.529 -1.980 RESID 25 (E): HA 4.355 4.355 4.042 0.313 RESID 25 (E): CA 54.444 54.444 58.837 -4.393 RESID 25 (E): CB 25.751 25.751 29.745 -3.994 RESID 25 (E): H 9.041 9.041 8.870 0.171 RESID 26 (H): N 123.352 123.352 114.358 8.994 RESID 26 (H): HA 5.408 5.408 5.305 0.103 RESID 26 (H): CA 50.399 50.399 56.145 -5.746 RESID 26 (H): CB 33.143 33.143 31.916 1.227 RESID 26 (H): H 8.118 8.118 7.853 0.265 RESID 27 (H): N 112.923 112.923 117.541 -4.618 RESID 27 (H): HA 4.644 4.644 4.953 -0.309 RESID 27 (H): CA 52.622 52.622 55.467 -2.845 RESID 27 (H): CB 28.231 28.231 33.676 -5.445 RESID 27 (H): H 9.365 9.365 9.145 0.220 RESID 28 (C): N 121.103 121.103 121.507 -0.404 RESID 28 (C): HA 4.803 4.803 4.872 -0.069 RESID 28 (C): CA 52.733 52.733 58.200 -5.467 RESID 28 (C): CB 34.784 34.784 26.715 8.069 RESID 28 (C): H 9.499 9.499 8.012 1.487 RESID 29 (H): N 132.381 132.381 126.070 6.311 RESID 29 (H): HA 4.524 4.524 4.594 -0.070 RESID 29 (H): CA 53.855 53.855 55.986 -2.131 RESID 29 (H): CB 28.973 28.973 31.583 -2.610 RESID 29 (H): H 8.938 8.938 8.954 -0.016 RESID 30 (C): N 127.165 127.165 127.614 -0.449 RESID 30 (C): HA 5.146 5.146 4.773 0.373 RESID 30 (C): CA 48.824 48.824 56.565 -7.740 RESID 30 (C): CB 41.470 41.470 26.111 15.359 RESID 30 (C): H 8.400 8.400 9.105 -0.705 RESID 31 (P): HA 4.276 4.276 4.320 -0.044 RESID 31 (P): CA 60.702 60.702 62.846 -2.144 RESID 31 (P): CB 29.441 29.441 32.503 -3.062 RESID 32 (A): N 122.630 122.630 119.742 2.888 RESID 32 (A): HA 4.430 4.430 4.470 -0.040 RESID 32 (A): CA 49.453 49.453 51.412 -1.959 RESID 32 (A): CB 16.936 16.936 21.322 -4.386 RESID 32 (A): H 8.367 8.367 7.942 0.425 RESID 33 (G): N 107.375 107.375 107.385 -0.010 RESID 33 (G): CA 42.443 42.443 44.780 -2.337 RESID 33 (G): H 8.097 8.097 8.328 -0.231 RESID 34 (K): N 119.653 119.653 122.835 -3.182 RESID 34 (K): HA 4.314 4.314 4.241 0.073 RESID 34 (K): CA 61.156 61.156 55.861 5.295 RESID 34 (K): CB 30.378 30.378 33.549 -3.171 RESID 34 (K): H 7.852 7.852 8.482 -0.630 RESID 35 (W): N 122.428 122.428 121.442 0.986 RESID 35 (W): CB 27.248 27.248 28.497 -1.249 RESID 35 (W): H 8.130 8.130 8.234 -0.104 RESID 36 (L): N 125.209 125.209 121.725 3.484 RESID 36 (L): HA 4.549 4.549 3.960 0.589 RESID 36 (L): CA 50.156 50.156 54.614 -4.458 RESID 36 (L): CB 40.225 40.225 40.669 -0.444 RESID 36 (L): H 7.460 7.460 7.920 -0.460 RESID 37 (P): HA 4.301 4.301 4.389 -0.088 RESID 37 (P): CA 56.645 56.645 63.002 -6.357 RESID 38 (G): N 109.686 109.686 110.549 -0.863 RESID 38 (G): CA 42.884 42.884 44.935 -2.051 RESID 38 (G): H 8.480 8.480 8.482 -0.002 RESID 39 (L): N 121.083 121.083 117.740 3.343 RESID 39 (L): HA 4.360 4.360 4.443 -0.083 RESID 39 (L): CA 52.798 52.798 54.629 -1.831 RESID 39 (L): CB 40.369 40.369 42.363 -1.994 RESID 39 (L): H 7.847 7.847 7.367 0.480 RESID 40 (F): N 118.886 118.886 120.816 -1.930 RESID 40 (F): HA 4.574 4.574 4.600 -0.026 RESID 40 (F): CA 54.489 54.489 57.595 -3.106 RESID 40 (F): CB 37.271 37.271 40.026 -2.755 RESID 40 (F): H 7.868 7.868 8.234 -0.366 RESID 41 (R): N 121.171 121.171 120.501 0.670 RESID 41 (R): HA 4.416 4.416 4.282 0.134 RESID 41 (R): CA 52.974 52.974 56.389 -3.415 RESID 41 (R): CB 29.148 29.148 30.845 -1.697 RESID 41 (R): H 7.888 7.888 8.452 -0.564 RESID 42 (C): N 123.035 123.035 117.471 5.564 RESID 42 (C): HA 5.446 5.446 5.026 0.420 RESID 42 (C): CA 53.979 53.979 57.712 -3.733 RESID 42 (C): CB 45.543 45.543 28.481 17.062 RESID 42 (C): H 8.731 8.731 8.494 0.237 RESID 43 (T): N 111.223 111.223 111.119 0.104 RESID 43 (T): HA 5.402 5.402 4.907 0.495 RESID 43 (T): CA 57.581 57.581 59.706 -2.125 RESID 43 (T): CB 71.715 71.715 70.921 0.794 RESID 43 (T): H 8.659 8.659 8.770 -0.111 RESID 44 (C): N 120.754 120.754 124.095 -3.341 RESID 44 (C): HA 5.329 5.329 5.250 0.079 RESID 44 (C): CA 52.398 52.398 58.758 -6.360 RESID 44 (C): CB 36.766 36.766 27.311 9.455 RESID 44 (C): H 8.404 8.404 8.862 -0.458 RESID 45 (Q): N 121.589 121.589 125.920 -4.331 RESID 45 (Q): HA 4.695 4.695 4.756 -0.061 RESID 45 (Q): CA 51.495 51.495 53.764 -2.268 RESID 45 (Q): CB 31.136 31.136 32.945 -1.809 RESID 45 (Q): H 9.247 9.247 9.032 0.215 RESID 46 (V): N 119.594 119.594 123.158 -3.564 RESID 46 (V): HA 4.149 4.149 3.442 0.707 RESID 46 (V): CA 61.358 61.358 63.570 -2.212 RESID 46 (V): CB 29.629 29.629 32.157 -2.527 RESID 46 (V): H 8.703 8.703 8.797 -0.094 RESID 47 (T): N 118.278 118.278 119.285 -1.007 RESID 47 (T): HA 4.169 4.169 4.640 -0.471 RESID 47 (T): CA 59.491 59.491 60.856 -1.365 RESID 47 (T): CB 66.789 66.789 71.419 -4.630 RESID 47 (T): H 8.002 8.002 8.323 -0.321 RESID 48 (E): HA 4.462 4.462 4.350 0.112 RESID 49 (S): N 114.478 114.478 115.940 -1.462 RESID 49 (S): HA 4.291 4.291 4.374 -0.083 RESID 49 (S): CA 51.081 51.081 58.518 -7.437 RESID 49 (S): CB 60.846 60.846 63.680 -2.834 RESID 49 (S): H 8.304 8.304 8.123 0.181 RESID 50 (D): N 118.750 118.750 120.523 -1.773 RESID 50 (D): HA 4.581 4.581 4.558 0.023 RESID 50 (D): CA 51.426 51.426 55.603 -4.177 RESID 50 (D): CB 37.727 37.727 41.156 -3.429 RESID 50 (D): H 8.469 8.469 8.490 -0.021 RESID 51 (K): N 120.789 120.789 120.751 0.038 RESID 51 (K): HA 4.459 4.459 4.252 0.207 RESID 51 (K): CA 52.869 52.869 55.759 -2.890 RESID 51 (K): CB 26.190 26.190 32.361 -6.171 RESID 51 (K): H 7.824 7.824 7.757 0.067 RESID 52 (V): N 116.071 116.071 118.282 -2.211 RESID 52 (V): HA 4.303 4.303 3.824 0.479 RESID 52 (V): CA 57.941 57.941 58.095 -0.154 RESID 52 (V): CB 31.464 31.464 33.574 -2.110 RESID 52 (V): H 7.653 7.653 7.555 0.098 RESID 53 (N): N 123.498 123.498 118.904 4.594 RESID 53 (N): HA 4.374 4.374 4.817 -0.443 RESID 53 (N): CA 52.763 52.763 54.013 -1.250 RESID 53 (N): CB 37.419 37.419 39.578 -2.159 RESID 53 (N): H 8.495 8.495 8.212 0.283 RESID 54 (K): N 127.289 127.289 122.351 4.938 RESID 54 (K): HA 4.344 4.344 4.100 0.244 RESID 54 (K): CA 53.397 53.397 57.812 -4.415 RESID 54 (K): CB 29.422 29.422 32.049 -2.627 RESID 54 (K): H 10.155 10.155 8.466 1.689 RESID 55 (C): N 124.019 124.019 119.855 4.164 RESID 55 (C): HA 4.689 4.689 4.568 0.121 RESID 55 (C): CA 52.235 52.235 57.778 -5.543 RESID 55 (C): CB 40.134 40.134 26.820 13.314 RESID 55 (C): H 8.698 8.698 7.988 0.710 RESID 57 (P): HA 4.589 4.589 4.350 0.239 RESID 57 (P): CB 29.744 29.744 32.189 -2.445 RESID 58 (A): N 123.825 123.825 120.184 3.641 RESID 58 (A): HA 4.351 4.351 4.481 -0.130 RESID 58 (A): CA 49.557 49.557 52.102 -2.545 RESID 58 (A): CB 16.910 16.910 20.348 -3.438 RESID 58 (A): H 8.426 8.426 8.055 0.371 N HA C CA CB H RESID 3 (P): ----- -0.152 ----- -11.285 -3.275 ----- RESID 4 (V): 0.165 -0.040 ----- -3.061 -1.237 -0.063 RESID 5 (G): 0.064 ----- ----- -1.042 ----- -0.048 RESID 6 (N): 4.631 0.070 ----- -2.682 -2.978 0.425 RESID 7 (N): 0.014 0.529 ----- -2.453 1.352 0.120 RESID 8 (K): 0.449 -0.456 ----- -2.024 -3.673 0.663 RESID 9 (C): -7.575 -0.192 ----- -7.348 7.268 -1.381 RESID 10 (W): -6.543 0.502 ----- -4.564 -4.719 0.172 RESID 11 (A): -2.989 0.084 ----- -2.103 -2.219 -0.005 RESID 12 (I): -1.951 -0.107 ----- -2.237 -1.089 -0.205 RESID 13 (G): -2.263 ----- ----- -3.076 ----- 0.734 RESID 14 (T): 0.591 -0.593 ----- 0.047 -2.516 0.061 RESID 15 (T): 5.765 0.214 ----- -1.181 -2.555 0.082 RESID 16 (C): -2.182 0.807 ----- -6.343 16.002 0.392 RESID 17 (S): -3.452 0.144 ----- -1.421 -1.595 1.382 RESID 18 (D): -1.549 0.313 ----- -4.845 0.691 -0.383 RESID 19 (D): 3.562 -0.046 ----- 0.516 -2.631 0.312 RESID 20 (C): 3.156 0.598 ----- -6.943 10.368 0.695 RESID 21 (D): -0.612 -0.564 ----- -3.791 -1.773 -0.246 RESID 22 (C): -4.575 0.670 ----- -9.934 7.315 -0.697 RESID 23 (C): 2.558 ----- ----- ----- ----- 2.413 RESID 24 (P): ----- -0.276 ----- -1.575 4.949 ----- RESID 25 (E): -1.980 0.313 ----- -4.393 -3.994 0.171 RESID 26 (H): 8.994 0.103 ----- -5.746 1.227 0.265 RESID 27 (H): -4.618 -0.309 ----- -2.845 -5.445 0.220 RESID 28 (C): -0.404 -0.069 ----- -5.467 8.069 1.487 RESID 29 (H): 6.311 -0.070 ----- -2.131 -2.610 -0.016 RESID 30 (C): -0.449 0.373 ----- -7.740 15.359 -0.705 RESID 31 (P): ----- -0.044 ----- -2.144 -3.062 ----- RESID 32 (A): 2.888 -0.040 ----- -1.959 -4.386 0.425 RESID 33 (G): -0.010 ----- ----- -2.337 ----- -0.231 RESID 34 (K): -3.182 0.073 ----- 5.295 -3.171 -0.630 RESID 35 (W): 0.986 ----- ----- ----- -1.249 -0.104 RESID 36 (L): 3.484 0.589 ----- -4.458 -0.444 -0.460 RESID 37 (P): ----- -0.088 ----- -6.357 ----- ----- RESID 38 (G): -0.863 ----- ----- -2.051 ----- -0.002 RESID 39 (L): 3.343 -0.083 ----- -1.831 -1.994 0.480 RESID 40 (F): -1.930 -0.026 ----- -3.106 -2.755 -0.366 RESID 41 (R): 0.670 0.134 ----- -3.415 -1.697 -0.564 RESID 42 (C): 5.564 0.420 ----- -3.733 17.062 0.237 RESID 43 (T): 0.104 0.495 ----- -2.125 0.794 -0.111 RESID 44 (C): -3.341 0.079 ----- -6.360 9.455 -0.458 RESID 45 (Q): -4.331 -0.061 ----- -2.268 -1.809 0.215 RESID 46 (V): -3.564 0.707 ----- -2.212 -2.527 -0.094 RESID 47 (T): -1.007 -0.471 ----- -1.365 -4.630 -0.321 RESID 48 (E): ----- 0.112 ----- ----- ----- ----- RESID 49 (S): -1.462 -0.083 ----- -7.437 -2.834 0.181 RESID 50 (D): -1.773 0.023 ----- -4.177 -3.429 -0.021 RESID 51 (K): 0.038 0.207 ----- -2.890 -6.171 0.067 RESID 52 (V): -2.211 0.479 ----- -0.154 -2.110 0.098 RESID 53 (N): 4.594 -0.443 ----- -1.250 -2.159 0.283 RESID 54 (K): 4.938 0.244 ----- -4.415 -2.627 1.689 RESID 55 (C): 4.164 0.121 ----- -5.543 13.314 0.710 RESID 57 (P): ----- 0.239 ----- ----- -2.445 ----- RESID 58 (A): 3.641 -0.130 ----- -2.545 -3.438 0.371 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 50 Average Difference: -0.038 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 58 Average Difference: -0.077 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.375 ppm Count: 51 Average Difference: 3.422 +/- 2.753 ppm DATA CS_STAT_INFO CB RMS: 5.909 ppm Count: 48 Average Difference: -0.374 +/- 5.960 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 50 Average Difference: -0.145 +/- 0.634 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 117.231 -4.548 RESID 2 (T): HA 4.483 4.483 4.681 -0.198 RESID 2 (T): H 8.031 8.031 8.394 -0.363 RESID 3 (P): HA 4.312 4.312 4.643 -0.331 RESID 3 (P): CA 51.149 51.149 62.538 -11.389 RESID 3 (P): CB 29.323 29.323 32.656 -3.333 RESID 4 (V): N 120.622 120.622 118.778 1.844 RESID 4 (V): HA 4.270 4.270 4.303 -0.033 RESID 4 (V): CA 58.505 58.505 61.215 -2.710 RESID 4 (V): CB 31.307 31.307 33.265 -1.958 RESID 4 (V): H 8.113 8.113 8.186 -0.073 RESID 5 (G): N 115.132 115.132 113.357 1.775 RESID 5 (G): CA 44.133 44.133 44.947 -0.814 RESID 5 (G): H 8.736 8.736 8.511 0.225 RESID 6 (N): N 123.501 123.501 119.675 3.826 RESID 6 (N): HA 4.728 4.728 4.487 0.241 RESID 6 (N): CA 50.698 50.698 54.136 -3.438 RESID 6 (N): CB 36.797 36.797 39.037 -2.240 RESID 6 (N): H 9.148 9.148 8.914 0.234 RESID 7 (N): N 118.968 118.968 117.913 1.055 RESID 7 (N): HA 5.295 5.295 4.762 0.533 RESID 7 (N): CA 51.671 51.671 54.174 -2.503 RESID 7 (N): CB 39.601 39.601 38.293 1.308 RESID 7 (N): H 8.515 8.515 8.260 0.255 RESID 8 (K): N 123.142 123.142 122.380 0.762 RESID 8 (K): HA 3.809 3.809 4.137 -0.328 RESID 8 (K): CA 55.264 55.264 57.648 -2.385 RESID 8 (K): CB 29.383 29.383 32.718 -3.336 RESID 8 (K): H 9.294 9.294 8.654 0.640 RESID 9 (C): N 111.161 111.161 118.364 -7.203 RESID 9 (C): HA 4.070 4.070 4.230 -0.160 RESID 9 (C): CA 51.847 51.847 59.085 -7.238 RESID 9 (C): CB 32.263 32.263 25.345 6.918 RESID 9 (C): H 6.690 6.690 8.043 -1.353 RESID 10 (W): N 119.159 119.159 125.967 -6.808 RESID 10 (W): HA 4.937 4.937 4.484 0.453 RESID 10 (W): CA 53.032 53.032 57.798 -4.766 RESID 10 (W): CB 26.379 26.379 30.342 -3.963 RESID 10 (W): H 8.232 8.232 8.400 -0.168 RESID 11 (A): N 119.150 119.150 122.369 -3.219 RESID 11 (A): HA 4.352 4.352 4.409 -0.057 RESID 11 (A): CA 49.381 49.381 51.682 -2.301 RESID 11 (A): CB 17.253 17.253 19.748 -2.495 RESID 11 (A): H 8.159 8.159 8.693 -0.534 RESID 12 (I): N 121.974 121.974 123.492 -1.518 RESID 12 (I): HA 3.599 3.599 3.968 -0.369 RESID 12 (I): CA 59.657 59.657 63.093 -3.436 RESID 12 (I): CB 34.763 34.763 36.862 -2.099 RESID 12 (I): H 8.448 8.448 8.772 -0.324 RESID 13 (G): N 114.867 114.867 116.277 -1.410 RESID 13 (G): CA 41.954 41.954 44.747 -2.793 RESID 13 (G): H 9.649 9.649 8.930 0.719 RESID 14 (T): N 118.155 118.155 117.712 0.443 RESID 14 (T): HA 4.049 4.049 4.690 -0.641 RESID 14 (T): CA 61.464 61.464 61.106 0.358 RESID 14 (T): CB 67.426 67.426 69.827 -2.401 RESID 14 (T): H 8.076 8.076 7.985 0.091 RESID 15 (T): N 123.193 123.193 113.746 9.447 RESID 15 (T): HA 4.824 4.824 4.465 0.359 RESID 15 (T): CA 61.148 61.148 62.858 -1.710 RESID 15 (T): CB 66.798 66.798 69.933 -3.136 RESID 15 (T): H 8.498 8.498 8.117 0.381 RESID 16 (C): N 119.932 119.932 118.576 1.356 RESID 16 (C): HA 5.510 5.510 4.503 1.007 RESID 16 (C): CA 50.274 50.274 56.393 -6.119 RESID 16 (C): CB 45.557 45.557 30.428 15.129 RESID 16 (C): H 8.384 8.384 8.301 0.083 RESID 17 (S): N 114.553 114.553 115.335 -0.782 RESID 17 (S): HA 4.676 4.676 4.511 0.165 RESID 17 (S): CA 56.391 56.391 57.866 -1.475 RESID 17 (S): CB 62.251 62.251 63.891 -1.640 RESID 17 (S): H 9.853 9.853 8.528 1.325 RESID 18 (D): N 119.019 119.019 121.262 -2.243 RESID 18 (D): HA 4.630 4.630 4.292 0.338 RESID 18 (D): CA 50.649 50.649 55.829 -5.180 RESID 18 (D): CB 41.339 41.339 39.821 1.518 RESID 18 (D): H 7.767 7.767 8.050 -0.283 RESID 19 (D): N 121.627 121.627 118.485 3.142 RESID 19 (D): HA 4.246 4.246 4.350 -0.104 RESID 19 (D): CA 55.706 55.706 55.305 0.401 RESID 19 (D): CB 37.099 37.099 39.966 -2.867 RESID 19 (D): H 8.916 8.916 8.720 0.196 RESID 20 (C): N 117.427 117.427 113.887 3.540 RESID 20 (C): HA 4.689 4.689 4.058 0.631 RESID 20 (C): CA 52.798 52.798 59.898 -7.099 RESID 20 (C): CB 36.331 36.331 26.161 10.170 RESID 20 (C): H 9.308 9.308 8.737 0.571 RESID 21 (D): N 120.031 120.031 120.250 -0.219 RESID 21 (D): HA 3.728 3.728 4.511 -0.783 RESID 21 (D): CA 53.926 53.926 57.521 -3.595 RESID 21 (D): CB 39.032 39.032 41.184 -2.152 RESID 21 (D): H 7.897 7.897 8.110 -0.213 RESID 22 (C): N 112.949 112.949 114.560 -1.611 RESID 22 (C): HA 5.274 5.274 4.635 0.639 RESID 22 (C): CA 48.641 48.641 59.704 -11.063 RESID 22 (C): CB 36.172 36.172 28.652 7.520 RESID 22 (C): H 7.120 7.120 7.998 -0.878 RESID 23 (C): N 124.612 124.612 121.553 3.059 RESID 23 (C): H 11.256 11.256 8.905 2.351 RESID 24 (P): HA 4.046 4.046 4.345 -0.299 RESID 24 (P): CA 63.522 63.522 65.528 -2.006 RESID 24 (P): CB 37.298 37.298 32.015 5.283 RESID 25 (E): N 114.549 114.549 115.704 -1.155 RESID 25 (E): HA 4.355 4.355 4.096 0.259 RESID 25 (E): CA 54.444 54.444 58.409 -3.965 RESID 25 (E): CB 25.751 25.751 29.520 -3.769 RESID 25 (E): H 9.041 9.041 8.909 0.132 RESID 26 (H): N 123.352 123.352 114.557 8.795 RESID 26 (H): HA 5.408 5.408 5.491 -0.083 RESID 26 (H): CA 50.399 50.399 55.931 -5.532 RESID 26 (H): CB 33.143 33.143 32.372 0.771 RESID 26 (H): H 8.118 8.118 7.852 0.266 RESID 27 (H): N 112.923 112.923 117.254 -4.331 RESID 27 (H): HA 4.644 4.644 4.961 -0.317 RESID 27 (H): CA 52.622 52.622 55.445 -2.823 RESID 27 (H): CB 28.231 28.231 34.042 -5.811 RESID 27 (H): H 9.365 9.365 9.212 0.153 RESID 28 (C): N 121.103 121.103 120.380 0.723 RESID 28 (C): HA 4.803 4.803 5.002 -0.199 RESID 28 (C): CA 52.733 52.733 58.033 -5.300 RESID 28 (C): CB 34.784 34.784 25.722 9.062 RESID 28 (C): H 9.499 9.499 8.223 1.276 RESID 29 (H): N 132.381 132.381 124.499 7.882 RESID 29 (H): HA 4.524 4.524 4.659 -0.135 RESID 29 (H): CA 53.855 53.855 56.892 -3.037 RESID 29 (H): CB 28.973 28.973 31.987 -3.014 RESID 29 (H): H 8.938 8.938 9.192 -0.254 RESID 30 (C): N 127.165 127.165 127.031 0.134 RESID 30 (C): HA 5.146 5.146 4.858 0.288 RESID 30 (C): CA 48.824 48.824 57.004 -8.180 RESID 30 (C): CB 41.470 41.470 27.366 14.104 RESID 30 (C): H 8.400 8.400 8.592 -0.192 RESID 31 (P): HA 4.276 4.276 4.566 -0.290 RESID 31 (P): CA 60.702 60.702 62.764 -2.062 RESID 31 (P): CB 29.441 29.441 32.697 -3.256 RESID 32 (A): N 122.630 122.630 120.965 1.665 RESID 32 (A): HA 4.430 4.430 4.618 -0.188 RESID 32 (A): CA 49.453 49.453 51.894 -2.441 RESID 32 (A): CB 16.936 16.936 21.169 -4.233 RESID 32 (A): H 8.367 8.367 8.043 0.324 RESID 33 (G): N 107.375 107.375 109.740 -2.365 RESID 33 (G): CA 42.443 42.443 44.596 -2.153 RESID 33 (G): H 8.097 8.097 8.376 -0.279 RESID 34 (K): N 119.653 119.653 124.281 -4.628 RESID 34 (K): HA 4.314 4.314 4.093 0.221 RESID 34 (K): CA 61.156 61.156 56.587 4.569 RESID 34 (K): CB 30.378 30.378 33.000 -2.622 RESID 34 (K): H 7.852 7.852 8.463 -0.611 RESID 35 (W): N 122.428 122.428 120.777 1.651 RESID 35 (W): CB 27.248 27.248 28.117 -0.869 RESID 35 (W): H 8.130 8.130 8.177 -0.047 RESID 36 (L): N 125.209 125.209 124.123 1.086 RESID 36 (L): HA 4.549 4.549 3.999 0.550 RESID 36 (L): CA 50.156 50.156 55.049 -4.893 RESID 36 (L): CB 40.225 40.225 41.465 -1.240 RESID 36 (L): H 7.460 7.460 8.034 -0.574 RESID 37 (P): HA 4.301 4.301 4.439 -0.138 RESID 37 (P): CA 56.645 56.645 62.708 -6.063 RESID 38 (G): N 109.686 109.686 106.243 3.443 RESID 38 (G): CA 42.884 42.884 44.877 -1.993 RESID 38 (G): H 8.480 8.480 8.186 0.294 RESID 39 (L): N 121.083 121.083 121.973 -0.890 RESID 39 (L): HA 4.360 4.360 4.466 -0.106 RESID 39 (L): CA 52.798 52.798 54.501 -1.703 RESID 39 (L): CB 40.369 40.369 41.088 -0.719 RESID 39 (L): H 7.847 7.847 7.963 -0.116 RESID 40 (F): N 118.886 118.886 124.449 -5.563 RESID 40 (F): HA 4.574 4.574 4.550 0.024 RESID 40 (F): CA 54.489 54.489 57.603 -3.114 RESID 40 (F): CB 37.271 37.271 40.206 -2.935 RESID 40 (F): H 7.868 7.868 8.113 -0.245 RESID 41 (R): N 121.171 121.171 119.759 1.412 RESID 41 (R): HA 4.416 4.416 4.202 0.214 RESID 41 (R): CA 52.974 52.974 56.214 -3.240 RESID 41 (R): CB 29.148 29.148 31.625 -2.477 RESID 41 (R): H 7.888 7.888 8.086 -0.198 RESID 42 (C): N 123.035 123.035 116.935 6.100 RESID 42 (C): HA 5.446 5.446 5.394 0.052 RESID 42 (C): CA 53.979 53.979 57.313 -3.334 RESID 42 (C): CB 45.543 45.543 29.675 15.868 RESID 42 (C): H 8.731 8.731 8.485 0.246 RESID 43 (T): N 111.223 111.223 111.179 0.044 RESID 43 (T): HA 5.402 5.402 4.869 0.533 RESID 43 (T): CA 57.581 57.581 59.557 -1.976 RESID 43 (T): CB 71.715 71.715 70.794 0.921 RESID 43 (T): H 8.659 8.659 8.552 0.107 RESID 44 (C): N 120.754 120.754 124.368 -3.614 RESID 44 (C): HA 5.329 5.329 5.257 0.072 RESID 44 (C): CA 52.398 52.398 59.018 -6.620 RESID 44 (C): CB 36.766 36.766 26.374 10.392 RESID 44 (C): H 8.404 8.404 8.810 -0.406 RESID 45 (Q): N 121.589 121.589 126.053 -4.464 RESID 45 (Q): HA 4.695 4.695 4.775 -0.080 RESID 45 (Q): CA 51.495 51.495 54.539 -3.044 RESID 45 (Q): CB 31.136 31.136 33.710 -2.574 RESID 45 (Q): H 9.247 9.247 8.901 0.346 RESID 46 (V): N 119.594 119.594 121.513 -1.919 RESID 46 (V): HA 4.149 4.149 3.295 0.854 RESID 46 (V): CA 61.358 61.358 63.513 -2.155 RESID 46 (V): CB 29.629 29.629 32.223 -2.594 RESID 46 (V): H 8.703 8.703 8.752 -0.049 RESID 47 (T): N 118.278 118.278 119.660 -1.382 RESID 47 (T): HA 4.169 4.169 4.679 -0.510 RESID 47 (T): CA 59.491 59.491 60.734 -1.244 RESID 47 (T): CB 66.789 66.789 71.786 -4.997 RESID 47 (T): H 8.002 8.002 8.130 -0.128 RESID 48 (E): HA 4.462 4.462 4.287 0.175 RESID 49 (S): N 114.478 114.478 115.776 -1.298 RESID 49 (S): HA 4.291 4.291 4.301 -0.010 RESID 49 (S): CA 51.081 51.081 58.879 -7.798 RESID 49 (S): CB 60.846 60.846 63.792 -2.946 RESID 49 (S): H 8.304 8.304 7.794 0.510 RESID 50 (D): N 118.750 118.750 117.740 1.010 RESID 50 (D): HA 4.581 4.581 4.633 -0.052 RESID 50 (D): CA 51.426 51.426 54.515 -3.089 RESID 50 (D): CB 37.727 37.727 40.925 -3.198 RESID 50 (D): H 8.469 8.469 8.644 -0.175 RESID 51 (K): N 120.789 120.789 119.040 1.749 RESID 51 (K): HA 4.459 4.459 4.367 0.092 RESID 51 (K): CA 52.869 52.869 55.230 -2.361 RESID 51 (K): CB 26.190 26.190 32.310 -6.120 RESID 51 (K): H 7.824 7.824 7.697 0.127 RESID 52 (V): N 116.071 116.071 115.679 0.392 RESID 52 (V): HA 4.303 4.303 2.936 1.367 RESID 52 (V): CA 57.941 57.941 61.047 -3.106 RESID 52 (V): CB 31.464 31.464 32.582 -1.118 RESID 52 (V): H 7.653 7.653 7.169 0.484 RESID 53 (N): N 123.498 123.498 118.742 4.756 RESID 53 (N): HA 4.374 4.374 4.659 -0.285 RESID 53 (N): CA 52.763 52.763 54.220 -1.457 RESID 53 (N): CB 37.419 37.419 38.582 -1.163 RESID 53 (N): H 8.495 8.495 8.250 0.245 RESID 54 (K): N 127.289 127.289 123.448 3.841 RESID 54 (K): HA 4.344 4.344 4.143 0.201 RESID 54 (K): CA 53.397 53.397 57.582 -4.185 RESID 54 (K): CB 29.422 29.422 32.245 -2.823 RESID 54 (K): H 10.155 10.155 8.434 1.721 RESID 55 (C): N 124.019 124.019 121.694 2.325 RESID 55 (C): HA 4.689 4.689 4.415 0.274 RESID 55 (C): CA 52.235 52.235 57.343 -5.107 RESID 55 (C): CB 40.134 40.134 26.633 13.501 RESID 55 (C): H 8.698 8.698 8.031 0.667 RESID 57 (P): HA 4.589 4.589 4.440 0.149 RESID 57 (P): CB 29.744 29.744 32.088 -2.344 RESID 58 (A): N 123.825 123.825 121.063 2.762 RESID 58 (A): HA 4.351 4.351 4.427 -0.076 RESID 58 (A): CA 49.557 49.557 51.927 -2.370 RESID 58 (A): CB 16.910 16.910 19.512 -2.602 RESID 58 (A): H 8.426 8.426 8.227 0.199 N HA C CA CB H RESID 3 (P): ----- -0.331 ----- -11.389 -3.333 ----- RESID 4 (V): 1.844 -0.033 ----- -2.710 -1.958 -0.073 RESID 5 (G): 1.775 ----- ----- -0.814 ----- 0.225 RESID 6 (N): 3.826 0.241 ----- -3.438 -2.240 0.234 RESID 7 (N): 1.055 0.533 ----- -2.503 1.308 0.255 RESID 8 (K): 0.762 -0.328 ----- -2.385 -3.336 0.640 RESID 9 (C): -7.203 -0.160 ----- -7.238 6.918 -1.353 RESID 10 (W): -6.808 0.453 ----- -4.766 -3.963 -0.168 RESID 11 (A): -3.219 -0.057 ----- -2.301 -2.495 -0.534 RESID 12 (I): -1.518 -0.369 ----- -3.436 -2.099 -0.324 RESID 13 (G): -1.410 ----- ----- -2.793 ----- 0.719 RESID 14 (T): 0.443 -0.641 ----- 0.358 -2.401 0.091 RESID 15 (T): 9.447 0.359 ----- -1.710 -3.136 0.381 RESID 16 (C): 1.356 1.007 ----- -6.119 15.129 0.083 RESID 17 (S): -0.782 0.165 ----- -1.475 -1.640 1.325 RESID 18 (D): -2.243 0.338 ----- -5.180 1.518 -0.283 RESID 19 (D): 3.142 -0.104 ----- 0.401 -2.867 0.196 RESID 20 (C): 3.540 0.631 ----- -7.099 10.170 0.571 RESID 21 (D): -0.219 -0.783 ----- -3.595 -2.152 -0.213 RESID 22 (C): -1.611 0.639 ----- -11.063 7.520 -0.878 RESID 23 (C): 3.059 ----- ----- ----- ----- 2.351 RESID 24 (P): ----- -0.299 ----- -2.006 5.283 ----- RESID 25 (E): -1.155 0.259 ----- -3.965 -3.769 0.132 RESID 26 (H): 8.795 -0.083 ----- -5.532 0.771 0.266 RESID 27 (H): -4.331 -0.317 ----- -2.823 -5.811 0.153 RESID 28 (C): 0.723 -0.199 ----- -5.300 9.062 1.276 RESID 29 (H): 7.882 -0.135 ----- -3.037 -3.014 -0.254 RESID 30 (C): 0.134 0.288 ----- -8.180 14.104 -0.192 RESID 31 (P): ----- -0.290 ----- -2.062 -3.256 ----- RESID 32 (A): 1.665 -0.188 ----- -2.441 -4.233 0.324 RESID 33 (G): -2.365 ----- ----- -2.153 ----- -0.279 RESID 34 (K): -4.628 0.221 ----- 4.569 -2.622 -0.611 RESID 35 (W): 1.651 ----- ----- ----- -0.869 -0.047 RESID 36 (L): 1.086 0.550 ----- -4.893 -1.240 -0.574 RESID 37 (P): ----- -0.138 ----- -6.063 ----- ----- RESID 38 (G): 3.443 ----- ----- -1.993 ----- 0.294 RESID 39 (L): -0.890 -0.106 ----- -1.703 -0.719 -0.116 RESID 40 (F): -5.563 0.024 ----- -3.114 -2.935 -0.245 RESID 41 (R): 1.412 0.214 ----- -3.240 -2.477 -0.198 RESID 42 (C): 6.100 0.052 ----- -3.334 15.868 0.246 RESID 43 (T): 0.044 0.533 ----- -1.976 0.921 0.107 RESID 44 (C): -3.614 0.072 ----- -6.620 10.392 -0.406 RESID 45 (Q): -4.464 -0.080 ----- -3.044 -2.574 0.346 RESID 46 (V): -1.919 0.854 ----- -2.155 -2.594 -0.049 RESID 47 (T): -1.382 -0.510 ----- -1.244 -4.997 -0.128 RESID 48 (E): ----- 0.175 ----- ----- ----- ----- RESID 49 (S): -1.298 -0.010 ----- -7.798 -2.946 0.510 RESID 50 (D): 1.010 -0.052 ----- -3.089 -3.198 -0.175 RESID 51 (K): 1.749 0.092 ----- -2.361 -6.120 0.127 RESID 52 (V): 0.392 1.367 ----- -3.106 -1.118 0.484 RESID 53 (N): 4.756 -0.285 ----- -1.457 -1.163 0.245 RESID 54 (K): 3.841 0.201 ----- -4.185 -2.823 1.721 RESID 55 (C): 2.325 0.274 ----- -5.107 13.501 0.667 RESID 57 (P): ----- 0.149 ----- ----- -2.344 ----- RESID 58 (A): 2.762 -0.076 ----- -2.370 -2.602 0.199 DATA CS_STAT_INFO N RMS: 3.631 ppm Count: 50 Average Difference: -0.377 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 58 Average Difference: -0.073 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.459 ppm Count: 51 Average Difference: 3.550 +/- 2.726 ppm DATA CS_STAT_INFO CB RMS: 5.790 ppm Count: 48 Average Difference: -0.363 +/- 5.840 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 50 Average Difference: -0.134 +/- 0.617 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.241 -2.558 RESID 2 (T): HA 4.483 4.483 4.590 -0.107 RESID 2 (T): H 8.031 8.031 7.864 0.167 RESID 3 (P): HA 4.312 4.312 4.573 -0.261 RESID 3 (P): CA 51.149 51.149 62.651 -11.502 RESID 3 (P): CB 29.323 29.323 32.262 -2.939 RESID 4 (V): N 120.622 120.622 115.511 5.111 RESID 4 (V): HA 4.270 4.270 4.357 -0.087 RESID 4 (V): CA 58.505 58.505 61.415 -2.910 RESID 4 (V): CB 31.307 31.307 32.957 -1.650 RESID 4 (V): H 8.113 8.113 7.964 0.149 RESID 5 (G): N 115.132 115.132 110.791 4.341 RESID 5 (G): CA 44.133 44.133 44.830 -0.697 RESID 5 (G): H 8.736 8.736 8.573 0.163 RESID 6 (N): N 123.501 123.501 118.090 5.411 RESID 6 (N): HA 4.728 4.728 4.620 0.108 RESID 6 (N): CA 50.698 50.698 52.686 -1.988 RESID 6 (N): CB 36.797 36.797 39.146 -2.349 RESID 6 (N): H 9.148 9.148 8.722 0.426 RESID 7 (N): N 118.968 118.968 117.863 1.105 RESID 7 (N): HA 5.295 5.295 4.623 0.672 RESID 7 (N): CA 51.671 51.671 54.134 -2.463 RESID 7 (N): CB 39.601 39.601 38.519 1.082 RESID 7 (N): H 8.515 8.515 8.088 0.427 RESID 8 (K): N 123.142 123.142 122.843 0.299 RESID 8 (K): HA 3.809 3.809 4.036 -0.227 RESID 8 (K): CA 55.264 55.264 57.025 -1.761 RESID 8 (K): CB 29.383 29.383 32.829 -3.446 RESID 8 (K): H 9.294 9.294 8.527 0.767 RESID 9 (C): N 111.161 111.161 116.211 -5.050 RESID 9 (C): HA 4.070 4.070 4.078 -0.008 RESID 9 (C): CA 51.847 51.847 58.556 -6.710 RESID 9 (C): CB 32.263 32.263 24.404 7.859 RESID 9 (C): H 6.690 6.690 7.977 -1.287 RESID 10 (W): N 119.159 119.159 122.535 -3.376 RESID 10 (W): HA 4.937 4.937 4.720 0.217 RESID 10 (W): CA 53.032 53.032 52.972 0.060 RESID 10 (W): CB 26.379 26.379 29.006 -2.627 RESID 10 (W): H 8.232 8.232 7.235 0.997 RESID 11 (A): N 119.150 119.150 123.782 -4.632 RESID 11 (A): HA 4.352 4.352 4.276 0.076 RESID 11 (A): CA 49.381 49.381 52.119 -2.738 RESID 11 (A): CB 17.253 17.253 18.708 -1.455 RESID 11 (A): H 8.159 8.159 8.296 -0.137 RESID 12 (I): N 121.974 121.974 122.556 -0.582 RESID 12 (I): HA 3.599 3.599 3.836 -0.237 RESID 12 (I): CA 59.657 59.657 62.567 -2.910 RESID 12 (I): CB 34.763 34.763 35.532 -0.769 RESID 12 (I): H 8.448 8.448 8.432 0.016 RESID 13 (G): N 114.867 114.867 116.004 -1.137 RESID 13 (G): CA 41.954 41.954 44.934 -2.980 RESID 13 (G): H 9.649 9.649 8.787 0.862 RESID 14 (T): N 118.155 118.155 117.304 0.851 RESID 14 (T): HA 4.049 4.049 4.082 -0.033 RESID 14 (T): CA 61.464 61.464 62.534 -1.070 RESID 14 (T): CB 67.426 67.426 68.283 -0.857 RESID 14 (T): H 8.076 8.076 7.730 0.346 RESID 15 (T): N 123.193 123.193 116.109 7.084 RESID 15 (T): HA 4.824 4.824 4.392 0.432 RESID 15 (T): CA 61.148 61.148 62.790 -1.642 RESID 15 (T): CB 66.798 66.798 69.261 -2.463 RESID 15 (T): H 8.498 8.498 7.983 0.515 RESID 16 (C): N 119.932 119.932 122.419 -2.487 RESID 16 (C): HA 5.510 5.510 5.024 0.486 RESID 16 (C): CA 50.274 50.274 57.720 -7.446 RESID 16 (C): CB 45.557 45.557 29.142 16.415 RESID 16 (C): H 8.384 8.384 8.254 0.130 RESID 17 (S): N 114.553 114.553 120.158 -5.605 RESID 17 (S): HA 4.676 4.676 4.553 0.123 RESID 17 (S): CA 56.391 56.391 58.093 -1.702 RESID 17 (S): CB 62.251 62.251 63.779 -1.528 RESID 17 (S): H 9.853 9.853 8.679 1.174 RESID 18 (D): N 119.019 119.019 121.812 -2.793 RESID 18 (D): HA 4.630 4.630 4.234 0.396 RESID 18 (D): CA 50.649 50.649 56.276 -5.627 RESID 18 (D): CB 41.339 41.339 40.430 0.909 RESID 18 (D): H 7.767 7.767 8.210 -0.443 RESID 19 (D): N 121.627 121.627 118.186 3.441 RESID 19 (D): HA 4.246 4.246 4.282 -0.036 RESID 19 (D): CA 55.706 55.706 55.311 0.395 RESID 19 (D): CB 37.099 37.099 40.272 -3.173 RESID 19 (D): H 8.916 8.916 8.648 0.268 RESID 20 (C): N 117.427 117.427 114.521 2.906 RESID 20 (C): HA 4.689 4.689 3.974 0.715 RESID 20 (C): CA 52.798 52.798 59.808 -7.010 RESID 20 (C): CB 36.331 36.331 25.987 10.344 RESID 20 (C): H 9.308 9.308 8.601 0.707 RESID 21 (D): N 120.031 120.031 119.039 0.992 RESID 21 (D): HA 3.728 3.728 4.010 -0.282 RESID 21 (D): CA 53.926 53.926 56.503 -2.577 RESID 21 (D): CB 39.032 39.032 40.093 -1.061 RESID 21 (D): H 7.897 7.897 7.900 -0.003 RESID 22 (C): N 112.949 112.949 114.368 -1.419 RESID 22 (C): HA 5.274 5.274 4.103 1.171 RESID 22 (C): CA 48.641 48.641 57.270 -8.629 RESID 22 (C): CB 36.172 36.172 30.263 5.909 RESID 22 (C): H 7.120 7.120 7.409 -0.289 RESID 23 (C): N 124.612 124.612 120.453 4.159 RESID 23 (C): H 11.256 11.256 8.468 2.788 RESID 24 (P): HA 4.046 4.046 4.333 -0.287 RESID 24 (P): CA 63.522 63.522 64.894 -1.372 RESID 24 (P): CB 37.298 37.298 32.114 5.184 RESID 25 (E): N 114.549 114.549 117.081 -2.532 RESID 25 (E): HA 4.355 4.355 4.454 -0.099 RESID 25 (E): CA 54.444 54.444 55.952 -1.508 RESID 25 (E): CB 25.751 25.751 29.395 -3.644 RESID 25 (E): H 9.041 9.041 8.770 0.271 RESID 26 (H): N 123.352 123.352 117.544 5.808 RESID 26 (H): HA 5.408 5.408 4.974 0.434 RESID 26 (H): CA 50.399 50.399 56.074 -5.675 RESID 26 (H): CB 33.143 33.143 33.188 -0.045 RESID 26 (H): H 8.118 8.118 7.575 0.543 RESID 27 (H): N 112.923 112.923 115.830 -2.907 RESID 27 (H): HA 4.644 4.644 4.875 -0.232 RESID 27 (H): CA 52.622 52.622 56.600 -3.978 RESID 27 (H): CB 28.231 28.231 33.422 -5.191 RESID 27 (H): H 9.365 9.365 9.365 -0.000 RESID 28 (C): N 121.103 121.103 118.634 2.469 RESID 28 (C): HA 4.803 4.803 5.006 -0.203 RESID 28 (C): CA 52.733 52.733 58.604 -5.871 RESID 28 (C): CB 34.784 34.784 27.936 6.848 RESID 28 (C): H 9.499 9.499 8.130 1.369 RESID 29 (H): N 132.381 132.381 123.024 9.357 RESID 29 (H): HA 4.524 4.524 4.962 -0.438 RESID 29 (H): CA 53.855 53.855 55.209 -1.354 RESID 29 (H): CB 28.973 28.973 32.554 -3.581 RESID 29 (H): H 8.938 8.938 9.024 -0.086 RESID 30 (C): N 127.165 127.165 127.180 -0.015 RESID 30 (C): HA 5.146 5.146 4.742 0.404 RESID 30 (C): CA 48.824 48.824 56.570 -7.746 RESID 30 (C): CB 41.470 41.470 27.977 13.493 RESID 30 (C): H 8.400 8.400 8.963 -0.563 RESID 31 (P): HA 4.276 4.276 4.537 -0.261 RESID 31 (P): CA 60.702 60.702 62.784 -2.082 RESID 31 (P): CB 29.441 29.441 32.609 -3.168 RESID 32 (A): N 122.630 122.630 120.015 2.615 RESID 32 (A): HA 4.430 4.430 4.681 -0.251 RESID 32 (A): CA 49.453 49.453 51.926 -2.473 RESID 32 (A): CB 16.936 16.936 21.033 -4.097 RESID 32 (A): H 8.367 8.367 8.235 0.132 RESID 33 (G): N 107.375 107.375 109.174 -1.799 RESID 33 (G): CA 42.443 42.443 44.217 -1.774 RESID 33 (G): H 8.097 8.097 8.101 -0.004 RESID 34 (K): N 119.653 119.653 120.148 -0.495 RESID 34 (K): HA 4.314 4.314 4.108 0.206 RESID 34 (K): CA 61.156 61.156 57.432 3.724 RESID 34 (K): CB 30.378 30.378 33.121 -2.743 RESID 34 (K): H 7.852 7.852 8.514 -0.662 RESID 35 (W): N 122.428 122.428 123.176 -0.748 RESID 35 (W): CB 27.248 27.248 29.026 -1.778 RESID 35 (W): H 8.130 8.130 8.404 -0.274 RESID 36 (L): N 125.209 125.209 122.339 2.870 RESID 36 (L): HA 4.549 4.549 3.846 0.703 RESID 36 (L): CA 50.156 50.156 54.600 -4.444 RESID 36 (L): CB 40.225 40.225 40.900 -0.675 RESID 36 (L): H 7.460 7.460 8.084 -0.624 RESID 37 (P): HA 4.301 4.301 4.627 -0.326 RESID 37 (P): CA 56.645 56.645 62.687 -6.042 RESID 38 (G): N 109.686 109.686 111.374 -1.688 RESID 38 (G): CA 42.884 42.884 46.192 -3.308 RESID 38 (G): H 8.480 8.480 8.483 -0.003 RESID 39 (L): N 121.083 121.083 116.756 4.327 RESID 39 (L): HA 4.360 4.360 4.339 0.021 RESID 39 (L): CA 52.798 52.798 56.276 -3.478 RESID 39 (L): CB 40.369 40.369 42.181 -1.812 RESID 39 (L): H 7.847 7.847 7.308 0.539 RESID 40 (F): N 118.886 118.886 120.064 -1.178 RESID 40 (F): HA 4.574 4.574 4.535 0.039 RESID 40 (F): CA 54.489 54.489 56.748 -2.259 RESID 40 (F): CB 37.271 37.271 40.547 -3.276 RESID 40 (F): H 7.868 7.868 8.034 -0.166 RESID 41 (R): N 121.171 121.171 120.482 0.689 RESID 41 (R): HA 4.416 4.416 4.119 0.297 RESID 41 (R): CA 52.974 52.974 55.803 -2.829 RESID 41 (R): CB 29.148 29.148 30.729 -1.581 RESID 41 (R): H 7.888 7.888 7.525 0.363 RESID 42 (C): N 123.035 123.035 117.314 5.721 RESID 42 (C): HA 5.446 5.446 5.173 0.273 RESID 42 (C): CA 53.979 53.979 57.750 -3.771 RESID 42 (C): CB 45.543 45.543 29.204 16.339 RESID 42 (C): H 8.731 8.731 8.479 0.252 RESID 43 (T): N 111.223 111.223 111.098 0.125 RESID 43 (T): HA 5.402 5.402 4.901 0.501 RESID 43 (T): CA 57.581 57.581 60.342 -2.761 RESID 43 (T): CB 71.715 71.715 71.378 0.337 RESID 43 (T): H 8.659 8.659 8.674 -0.015 RESID 44 (C): N 120.754 120.754 124.549 -3.795 RESID 44 (C): HA 5.329 5.329 5.153 0.176 RESID 44 (C): CA 52.398 52.398 59.700 -7.301 RESID 44 (C): CB 36.766 36.766 26.737 10.029 RESID 44 (C): H 8.404 8.404 8.755 -0.351 RESID 45 (Q): N 121.589 121.589 124.965 -3.376 RESID 45 (Q): HA 4.695 4.695 4.941 -0.246 RESID 45 (Q): CA 51.495 51.495 53.543 -2.048 RESID 45 (Q): CB 31.136 31.136 33.595 -2.459 RESID 45 (Q): H 9.247 9.247 9.109 0.138 RESID 46 (V): N 119.594 119.594 120.503 -0.909 RESID 46 (V): HA 4.149 4.149 3.349 0.800 RESID 46 (V): CA 61.358 61.358 63.671 -2.313 RESID 46 (V): CB 29.629 29.629 31.637 -2.007 RESID 46 (V): H 8.703 8.703 8.571 0.132 RESID 47 (T): N 118.278 118.278 120.709 -2.431 RESID 47 (T): HA 4.169 4.169 4.221 -0.052 RESID 47 (T): CA 59.491 59.491 63.935 -4.444 RESID 47 (T): CB 66.789 66.789 68.569 -1.780 RESID 47 (T): H 8.002 8.002 8.058 -0.056 RESID 48 (E): HA 4.462 4.462 4.337 0.125 RESID 49 (S): N 114.478 114.478 117.950 -3.472 RESID 49 (S): HA 4.291 4.291 4.360 -0.069 RESID 49 (S): CA 51.081 51.081 58.397 -7.316 RESID 49 (S): CB 60.846 60.846 63.556 -2.710 RESID 49 (S): H 8.304 8.304 8.226 0.078 RESID 50 (D): N 118.750 118.750 120.864 -2.114 RESID 50 (D): HA 4.581 4.581 4.626 -0.045 RESID 50 (D): CA 51.426 51.426 54.078 -2.652 RESID 50 (D): CB 37.727 37.727 39.795 -2.068 RESID 50 (D): H 8.469 8.469 8.501 -0.032 RESID 51 (K): N 120.789 120.789 120.195 0.594 RESID 51 (K): HA 4.459 4.459 4.408 0.051 RESID 51 (K): CA 52.869 52.869 55.071 -2.201 RESID 51 (K): CB 26.190 26.190 34.961 -8.771 RESID 51 (K): H 7.824 7.824 7.088 0.736 RESID 52 (V): N 116.071 116.071 120.365 -4.294 RESID 52 (V): HA 4.303 4.303 4.143 0.160 RESID 52 (V): CA 57.941 57.941 59.609 -1.668 RESID 52 (V): CB 31.464 31.464 33.967 -2.503 RESID 52 (V): H 7.653 7.653 8.076 -0.423 RESID 53 (N): N 123.498 123.498 120.731 2.767 RESID 53 (N): HA 4.374 4.374 4.680 -0.306 RESID 53 (N): CA 52.763 52.763 53.990 -1.227 RESID 53 (N): CB 37.419 37.419 39.291 -1.871 RESID 53 (N): H 8.495 8.495 8.595 -0.100 RESID 54 (K): N 127.289 127.289 118.956 8.333 RESID 54 (K): HA 4.344 4.344 4.502 -0.158 RESID 54 (K): CA 53.397 53.397 56.148 -2.751 RESID 54 (K): CB 29.422 29.422 32.180 -2.758 RESID 54 (K): H 10.155 10.155 8.616 1.539 RESID 55 (C): N 124.019 124.019 121.134 2.885 RESID 55 (C): HA 4.689 4.689 4.804 -0.115 RESID 55 (C): CA 52.235 52.235 57.043 -4.808 RESID 55 (C): CB 40.134 40.134 27.774 12.360 RESID 55 (C): H 8.698 8.698 7.988 0.710 RESID 57 (P): HA 4.589 4.589 4.339 0.250 RESID 57 (P): CB 29.744 29.744 32.243 -2.499 RESID 58 (A): N 123.825 123.825 119.411 4.414 RESID 58 (A): HA 4.351 4.351 4.544 -0.193 RESID 58 (A): CA 49.557 49.557 52.026 -2.469 RESID 58 (A): CB 16.910 16.910 21.007 -4.097 RESID 58 (A): H 8.426 8.426 8.210 0.216 N HA C CA CB H RESID 3 (P): ----- -0.261 ----- -11.502 -2.939 ----- RESID 4 (V): 5.111 -0.087 ----- -2.910 -1.650 0.149 RESID 5 (G): 4.341 ----- ----- -0.697 ----- 0.163 RESID 6 (N): 5.411 0.108 ----- -1.988 -2.349 0.426 RESID 7 (N): 1.105 0.672 ----- -2.463 1.082 0.427 RESID 8 (K): 0.299 -0.227 ----- -1.761 -3.446 0.767 RESID 9 (C): -5.050 -0.008 ----- -6.710 7.859 -1.287 RESID 10 (W): -3.376 0.217 ----- 0.060 -2.627 0.997 RESID 11 (A): -4.632 0.076 ----- -2.738 -1.455 -0.137 RESID 12 (I): -0.582 -0.237 ----- -2.910 -0.769 0.016 RESID 13 (G): -1.137 ----- ----- -2.980 ----- 0.862 RESID 14 (T): 0.851 -0.033 ----- -1.070 -0.857 0.346 RESID 15 (T): 7.084 0.432 ----- -1.642 -2.463 0.515 RESID 16 (C): -2.487 0.486 ----- -7.446 16.415 0.130 RESID 17 (S): -5.605 0.123 ----- -1.702 -1.528 1.174 RESID 18 (D): -2.793 0.396 ----- -5.627 0.909 -0.443 RESID 19 (D): 3.441 -0.036 ----- 0.395 -3.173 0.268 RESID 20 (C): 2.906 0.715 ----- -7.010 10.344 0.707 RESID 21 (D): 0.992 -0.282 ----- -2.577 -1.061 -0.003 RESID 22 (C): -1.419 1.171 ----- -8.629 5.909 -0.289 RESID 23 (C): 4.159 ----- ----- ----- ----- 2.788 RESID 24 (P): ----- -0.287 ----- -1.372 5.184 ----- RESID 25 (E): -2.532 -0.099 ----- -1.508 -3.644 0.271 RESID 26 (H): 5.808 0.434 ----- -5.675 -0.045 0.543 RESID 27 (H): -2.907 -0.232 ----- -3.978 -5.191 -0.000 RESID 28 (C): 2.469 -0.203 ----- -5.871 6.848 1.369 RESID 29 (H): 9.357 -0.438 ----- -1.354 -3.581 -0.086 RESID 30 (C): -0.015 0.404 ----- -7.746 13.493 -0.563 RESID 31 (P): ----- -0.261 ----- -2.082 -3.168 ----- RESID 32 (A): 2.615 -0.251 ----- -2.473 -4.097 0.132 RESID 33 (G): -1.799 ----- ----- -1.774 ----- -0.004 RESID 34 (K): -0.495 0.206 ----- 3.724 -2.743 -0.662 RESID 35 (W): -0.748 ----- ----- ----- -1.778 -0.274 RESID 36 (L): 2.870 0.703 ----- -4.444 -0.675 -0.624 RESID 37 (P): ----- -0.326 ----- -6.042 ----- ----- RESID 38 (G): -1.688 ----- ----- -3.308 ----- -0.003 RESID 39 (L): 4.327 0.021 ----- -3.478 -1.812 0.539 RESID 40 (F): -1.178 0.039 ----- -2.259 -3.276 -0.166 RESID 41 (R): 0.689 0.297 ----- -2.829 -1.581 0.363 RESID 42 (C): 5.721 0.273 ----- -3.771 16.339 0.252 RESID 43 (T): 0.125 0.501 ----- -2.761 0.337 -0.015 RESID 44 (C): -3.795 0.176 ----- -7.301 10.029 -0.351 RESID 45 (Q): -3.376 -0.246 ----- -2.048 -2.459 0.138 RESID 46 (V): -0.909 0.800 ----- -2.313 -2.007 0.132 RESID 47 (T): -2.431 -0.052 ----- -4.444 -1.780 -0.056 RESID 48 (E): ----- 0.125 ----- ----- ----- ----- RESID 49 (S): -3.472 -0.069 ----- -7.316 -2.710 0.078 RESID 50 (D): -2.114 -0.045 ----- -2.652 -2.068 -0.032 RESID 51 (K): 0.594 0.051 ----- -2.201 -8.771 0.736 RESID 52 (V): -4.294 0.160 ----- -1.668 -2.503 -0.423 RESID 53 (N): 2.767 -0.306 ----- -1.227 -1.871 -0.100 RESID 54 (K): 8.333 -0.158 ----- -2.751 -2.758 1.539 RESID 55 (C): 2.885 -0.115 ----- -4.808 12.360 0.710 RESID 57 (P): ----- 0.250 ----- ----- -2.499 ----- RESID 58 (A): 4.414 -0.193 ----- -2.469 -4.097 0.216 DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 50 Average Difference: -0.546 +/- 3.654 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 58 Average Difference: -0.078 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.265 ppm Count: 51 Average Difference: 3.375 +/- 2.634 ppm DATA CS_STAT_INFO CB RMS: 5.701 ppm Count: 48 Average Difference: -0.368 +/- 5.749 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 50 Average Difference: -0.228 +/- 0.640 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.044 -2.361 RESID 2 (T): HA 4.483 4.483 4.955 -0.472 RESID 2 (T): H 8.031 8.031 8.570 -0.539 RESID 3 (P): HA 4.312 4.312 4.618 -0.306 RESID 3 (P): CA 51.149 51.149 62.628 -11.479 RESID 3 (P): CB 29.323 29.323 32.620 -3.296 RESID 4 (V): N 120.622 120.622 117.073 3.549 RESID 4 (V): HA 4.270 4.270 4.402 -0.132 RESID 4 (V): CA 58.505 58.505 60.968 -2.463 RESID 4 (V): CB 31.307 31.307 33.647 -2.340 RESID 4 (V): H 8.113 8.113 8.443 -0.330 RESID 5 (G): N 115.132 115.132 110.590 4.542 RESID 5 (G): CA 44.133 44.133 44.811 -0.678 RESID 5 (G): H 8.736 8.736 8.310 0.426 RESID 6 (N): N 123.501 123.501 119.901 3.600 RESID 6 (N): HA 4.728 4.728 4.438 0.290 RESID 6 (N): CA 50.698 50.698 54.435 -3.737 RESID 6 (N): CB 36.797 36.797 38.805 -2.008 RESID 6 (N): H 9.148 9.148 8.892 0.256 RESID 7 (N): N 118.968 118.968 117.616 1.352 RESID 7 (N): HA 5.295 5.295 4.741 0.554 RESID 7 (N): CA 51.671 51.671 54.235 -2.564 RESID 7 (N): CB 39.601 39.601 38.411 1.190 RESID 7 (N): H 8.515 8.515 8.313 0.202 RESID 8 (K): N 123.142 123.142 122.605 0.537 RESID 8 (K): HA 3.809 3.809 4.256 -0.447 RESID 8 (K): CA 55.264 55.264 57.459 -2.195 RESID 8 (K): CB 29.383 29.383 32.866 -3.483 RESID 8 (K): H 9.294 9.294 8.799 0.495 RESID 9 (C): N 111.161 111.161 118.647 -7.486 RESID 9 (C): HA 4.070 4.070 4.255 -0.185 RESID 9 (C): CA 51.847 51.847 59.291 -7.444 RESID 9 (C): CB 32.263 32.263 25.218 7.045 RESID 9 (C): H 6.690 6.690 8.159 -1.469 RESID 10 (W): N 119.159 119.159 125.601 -6.442 RESID 10 (W): HA 4.937 4.937 4.501 0.436 RESID 10 (W): CA 53.032 53.032 56.950 -3.918 RESID 10 (W): CB 26.379 26.379 30.922 -4.543 RESID 10 (W): H 8.232 8.232 8.422 -0.190 RESID 11 (A): N 119.150 119.150 121.841 -2.691 RESID 11 (A): HA 4.352 4.352 4.299 0.053 RESID 11 (A): CA 49.381 49.381 51.485 -2.104 RESID 11 (A): CB 17.253 17.253 19.371 -2.118 RESID 11 (A): H 8.159 8.159 8.165 -0.006 RESID 12 (I): N 121.974 121.974 123.980 -2.006 RESID 12 (I): HA 3.599 3.599 3.785 -0.186 RESID 12 (I): CA 59.657 59.657 63.318 -3.661 RESID 12 (I): CB 34.763 34.763 36.617 -1.854 RESID 12 (I): H 8.448 8.448 8.707 -0.259 RESID 13 (G): N 114.867 114.867 115.431 -0.564 RESID 13 (G): CA 41.954 41.954 44.793 -2.839 RESID 13 (G): H 9.649 9.649 8.819 0.830 RESID 14 (T): N 118.155 118.155 116.598 1.557 RESID 14 (T): HA 4.049 4.049 4.661 -0.612 RESID 14 (T): CA 61.464 61.464 61.208 0.256 RESID 14 (T): CB 67.426 67.426 69.934 -2.508 RESID 14 (T): H 8.076 8.076 8.023 0.053 RESID 15 (T): N 123.193 123.193 116.982 6.211 RESID 15 (T): HA 4.824 4.824 4.738 0.086 RESID 15 (T): CA 61.148 61.148 62.215 -1.067 RESID 15 (T): CB 66.798 66.798 69.536 -2.738 RESID 15 (T): H 8.498 8.498 8.337 0.161 RESID 16 (C): N 119.932 119.932 120.676 -0.744 RESID 16 (C): HA 5.510 5.510 4.744 0.766 RESID 16 (C): CA 50.274 50.274 56.609 -6.335 RESID 16 (C): CB 45.557 45.557 29.573 15.984 RESID 16 (C): H 8.384 8.384 8.268 0.116 RESID 17 (S): N 114.553 114.553 115.871 -1.318 RESID 17 (S): HA 4.676 4.676 4.490 0.186 RESID 17 (S): CA 56.391 56.391 57.746 -1.355 RESID 17 (S): CB 62.251 62.251 64.047 -1.796 RESID 17 (S): H 9.853 9.853 8.607 1.246 RESID 18 (D): N 119.019 119.019 121.561 -2.542 RESID 18 (D): HA 4.630 4.630 4.224 0.406 RESID 18 (D): CA 50.649 50.649 56.567 -5.918 RESID 18 (D): CB 41.339 41.339 40.629 0.710 RESID 18 (D): H 7.767 7.767 8.182 -0.415 RESID 19 (D): N 121.627 121.627 119.148 2.479 RESID 19 (D): HA 4.246 4.246 4.311 -0.065 RESID 19 (D): CA 55.706 55.706 55.428 0.278 RESID 19 (D): CB 37.099 37.099 39.947 -2.849 RESID 19 (D): H 8.916 8.916 8.680 0.236 RESID 20 (C): N 117.427 117.427 115.264 2.163 RESID 20 (C): HA 4.689 4.689 4.050 0.639 RESID 20 (C): CA 52.798 52.798 59.896 -7.098 RESID 20 (C): CB 36.331 36.331 25.687 10.644 RESID 20 (C): H 9.308 9.308 8.796 0.512 RESID 21 (D): N 120.031 120.031 119.949 0.082 RESID 21 (D): HA 3.728 3.728 4.224 -0.496 RESID 21 (D): CA 53.926 53.926 57.804 -3.878 RESID 21 (D): CB 39.032 39.032 40.999 -1.967 RESID 21 (D): H 7.897 7.897 8.162 -0.265 RESID 22 (C): N 112.949 112.949 116.241 -3.292 RESID 22 (C): HA 5.274 5.274 4.704 0.570 RESID 22 (C): CA 48.641 48.641 58.339 -9.698 RESID 22 (C): CB 36.172 36.172 28.731 7.441 RESID 22 (C): H 7.120 7.120 8.058 -0.938 RESID 23 (C): N 124.612 124.612 121.468 3.144 RESID 23 (C): H 11.256 11.256 8.703 2.553 RESID 24 (P): HA 4.046 4.046 4.356 -0.310 RESID 24 (P): CA 63.522 63.522 64.974 -1.452 RESID 24 (P): CB 37.298 37.298 32.107 5.191 RESID 25 (E): N 114.549 114.549 116.752 -2.203 RESID 25 (E): HA 4.355 4.355 4.377 -0.022 RESID 25 (E): CA 54.444 54.444 56.237 -1.793 RESID 25 (E): CB 25.751 25.751 29.403 -3.652 RESID 25 (E): H 9.041 9.041 8.675 0.366 RESID 26 (H): N 123.352 123.352 116.743 6.609 RESID 26 (H): HA 5.408 5.408 5.449 -0.041 RESID 26 (H): CA 50.399 50.399 55.478 -5.080 RESID 26 (H): CB 33.143 33.143 33.334 -0.191 RESID 26 (H): H 8.118 8.118 7.629 0.489 RESID 27 (H): N 112.923 112.923 116.309 -3.386 RESID 27 (H): HA 4.644 4.644 4.875 -0.231 RESID 27 (H): CA 52.622 52.622 56.099 -3.477 RESID 27 (H): CB 28.231 28.231 33.328 -5.098 RESID 27 (H): H 9.365 9.365 9.075 0.290 RESID 28 (C): N 121.103 121.103 120.811 0.292 RESID 28 (C): HA 4.803 4.803 4.913 -0.110 RESID 28 (C): CA 52.733 52.733 58.352 -5.619 RESID 28 (C): CB 34.784 34.784 25.749 9.035 RESID 28 (C): H 9.499 9.499 8.324 1.175 RESID 29 (H): N 132.381 132.381 124.835 7.546 RESID 29 (H): HA 4.524 4.524 4.767 -0.243 RESID 29 (H): CA 53.855 53.855 56.954 -3.099 RESID 29 (H): CB 28.973 28.973 31.761 -2.788 RESID 29 (H): H 8.938 8.938 9.217 -0.279 RESID 30 (C): N 127.165 127.165 124.600 2.565 RESID 30 (C): HA 5.146 5.146 4.862 0.284 RESID 30 (C): CA 48.824 48.824 56.908 -8.084 RESID 30 (C): CB 41.470 41.470 30.337 11.133 RESID 30 (C): H 8.400 8.400 8.462 -0.062 RESID 31 (P): HA 4.276 4.276 4.458 -0.182 RESID 31 (P): CA 60.702 60.702 62.896 -2.194 RESID 31 (P): CB 29.441 29.441 32.320 -2.879 RESID 32 (A): N 122.630 122.630 118.598 4.032 RESID 32 (A): HA 4.430 4.430 4.874 -0.444 RESID 32 (A): CA 49.453 49.453 51.958 -2.505 RESID 32 (A): CB 16.936 16.936 20.363 -3.426 RESID 32 (A): H 8.367 8.367 8.648 -0.281 RESID 33 (G): N 107.375 107.375 107.202 0.173 RESID 33 (G): CA 42.443 42.443 46.137 -3.694 RESID 33 (G): H 8.097 8.097 8.647 -0.550 RESID 34 (K): N 119.653 119.653 119.960 -0.307 RESID 34 (K): HA 4.314 4.314 4.279 0.035 RESID 34 (K): CA 61.156 61.156 55.454 5.702 RESID 34 (K): CB 30.378 30.378 32.335 -1.957 RESID 34 (K): H 7.852 7.852 7.932 -0.080 RESID 35 (W): N 122.428 122.428 121.019 1.409 RESID 35 (W): CB 27.248 27.248 27.998 -0.750 RESID 35 (W): H 8.130 8.130 7.605 0.525 RESID 36 (L): N 125.209 125.209 123.236 1.973 RESID 36 (L): HA 4.549 4.549 3.880 0.669 RESID 36 (L): CA 50.156 50.156 54.265 -4.109 RESID 36 (L): CB 40.225 40.225 40.359 -0.135 RESID 36 (L): H 7.460 7.460 7.996 -0.536 RESID 37 (P): HA 4.301 4.301 4.406 -0.105 RESID 37 (P): CA 56.645 56.645 62.960 -6.315 RESID 38 (G): N 109.686 109.686 108.088 1.598 RESID 38 (G): CA 42.884 42.884 45.075 -2.191 RESID 38 (G): H 8.480 8.480 8.472 0.008 RESID 39 (L): N 121.083 121.083 121.381 -0.298 RESID 39 (L): HA 4.360 4.360 4.498 -0.138 RESID 39 (L): CA 52.798 52.798 55.553 -2.756 RESID 39 (L): CB 40.369 40.369 42.148 -1.779 RESID 39 (L): H 7.847 7.847 8.286 -0.439 RESID 40 (F): N 118.886 118.886 119.161 -0.275 RESID 40 (F): HA 4.574 4.574 4.485 0.089 RESID 40 (F): CA 54.489 54.489 57.153 -2.664 RESID 40 (F): CB 37.271 37.271 39.404 -2.133 RESID 40 (F): H 7.868 7.868 7.915 -0.047 RESID 41 (R): N 121.171 121.171 122.116 -0.945 RESID 41 (R): HA 4.416 4.416 4.284 0.132 RESID 41 (R): CA 52.974 52.974 55.754 -2.780 RESID 41 (R): CB 29.148 29.148 30.759 -1.611 RESID 41 (R): H 7.888 7.888 8.360 -0.472 RESID 42 (C): N 123.035 123.035 119.107 3.928 RESID 42 (C): HA 5.446 5.446 5.446 0.000 RESID 42 (C): CA 53.979 53.979 57.420 -3.441 RESID 42 (C): CB 45.543 45.543 31.325 14.218 RESID 42 (C): H 8.731 8.731 8.656 0.075 RESID 43 (T): N 111.223 111.223 111.780 -0.557 RESID 43 (T): HA 5.402 5.402 5.214 0.188 RESID 43 (T): CA 57.581 57.581 59.781 -2.200 RESID 43 (T): CB 71.715 71.715 71.105 0.610 RESID 43 (T): H 8.659 8.659 8.740 -0.081 RESID 44 (C): N 120.754 120.754 124.667 -3.913 RESID 44 (C): HA 5.329 5.329 5.182 0.147 RESID 44 (C): CA 52.398 52.398 59.917 -7.519 RESID 44 (C): CB 36.766 36.766 26.160 10.606 RESID 44 (C): H 8.404 8.404 8.861 -0.457 RESID 45 (Q): N 121.589 121.589 125.055 -3.466 RESID 45 (Q): HA 4.695 4.695 4.848 -0.153 RESID 45 (Q): CA 51.495 51.495 53.892 -2.397 RESID 45 (Q): CB 31.136 31.136 33.469 -2.333 RESID 45 (Q): H 9.247 9.247 9.022 0.225 RESID 46 (V): N 119.594 119.594 122.889 -3.295 RESID 46 (V): HA 4.149 4.149 3.594 0.555 RESID 46 (V): CA 61.358 61.358 61.762 -0.404 RESID 46 (V): CB 29.629 29.629 32.401 -2.772 RESID 46 (V): H 8.703 8.703 8.345 0.358 RESID 47 (T): N 118.278 118.278 120.503 -2.225 RESID 47 (T): HA 4.169 4.169 4.633 -0.464 RESID 47 (T): CA 59.491 59.491 60.978 -1.487 RESID 47 (T): CB 66.789 66.789 70.755 -3.966 RESID 47 (T): H 8.002 8.002 8.580 -0.578 RESID 48 (E): HA 4.462 4.462 4.416 0.046 RESID 49 (S): N 114.478 114.478 117.051 -2.573 RESID 49 (S): HA 4.291 4.291 4.298 -0.007 RESID 49 (S): CA 51.081 51.081 58.712 -7.631 RESID 49 (S): CB 60.846 60.846 63.763 -2.917 RESID 49 (S): H 8.304 8.304 7.685 0.619 RESID 50 (D): N 118.750 118.750 119.800 -1.050 RESID 50 (D): HA 4.581 4.581 4.524 0.057 RESID 50 (D): CA 51.426 51.426 54.900 -3.474 RESID 50 (D): CB 37.727 37.727 40.526 -2.799 RESID 50 (D): H 8.469 8.469 8.741 -0.272 RESID 51 (K): N 120.789 120.789 118.023 2.766 RESID 51 (K): HA 4.459 4.459 4.349 0.110 RESID 51 (K): CA 52.869 52.869 55.542 -2.673 RESID 51 (K): CB 26.190 26.190 32.260 -6.070 RESID 51 (K): H 7.824 7.824 8.112 -0.288 RESID 52 (V): N 116.071 116.071 115.820 0.251 RESID 52 (V): HA 4.303 4.303 3.572 0.731 RESID 52 (V): CA 57.941 57.941 60.421 -2.480 RESID 52 (V): CB 31.464 31.464 32.249 -0.785 RESID 52 (V): H 7.653 7.653 7.091 0.562 RESID 53 (N): N 123.498 123.498 119.076 4.422 RESID 53 (N): HA 4.374 4.374 4.551 -0.177 RESID 53 (N): CA 52.763 52.763 53.811 -1.048 RESID 53 (N): CB 37.419 37.419 39.028 -1.609 RESID 53 (N): H 8.495 8.495 7.860 0.635 RESID 54 (K): N 127.289 127.289 122.328 4.961 RESID 54 (K): HA 4.344 4.344 4.109 0.235 RESID 54 (K): CA 53.397 53.397 57.907 -4.510 RESID 54 (K): CB 29.422 29.422 32.488 -3.066 RESID 54 (K): H 10.155 10.155 8.562 1.593 RESID 55 (C): N 124.019 124.019 119.646 4.373 RESID 55 (C): HA 4.689 4.689 4.563 0.126 RESID 55 (C): CA 52.235 52.235 57.535 -5.300 RESID 55 (C): CB 40.134 40.134 26.829 13.305 RESID 55 (C): H 8.698 8.698 7.903 0.795 RESID 57 (P): HA 4.589 4.589 4.417 0.172 RESID 57 (P): CB 29.744 29.744 32.364 -2.620 RESID 58 (A): N 123.825 123.825 120.135 3.690 RESID 58 (A): HA 4.351 4.351 4.354 -0.003 RESID 58 (A): CA 49.557 49.557 52.169 -2.612 RESID 58 (A): CB 16.910 16.910 19.674 -2.764 RESID 58 (A): H 8.426 8.426 8.197 0.229 N HA C CA CB H RESID 3 (P): ----- -0.306 ----- -11.479 -3.296 ----- RESID 4 (V): 3.549 -0.132 ----- -2.463 -2.340 -0.330 RESID 5 (G): 4.542 ----- ----- -0.678 ----- 0.426 RESID 6 (N): 3.600 0.290 ----- -3.737 -2.008 0.256 RESID 7 (N): 1.352 0.554 ----- -2.564 1.190 0.202 RESID 8 (K): 0.537 -0.447 ----- -2.195 -3.483 0.495 RESID 9 (C): -7.486 -0.185 ----- -7.444 7.045 -1.469 RESID 10 (W): -6.442 0.436 ----- -3.918 -4.543 -0.190 RESID 11 (A): -2.691 0.053 ----- -2.104 -2.118 -0.006 RESID 12 (I): -2.006 -0.186 ----- -3.661 -1.854 -0.259 RESID 13 (G): -0.564 ----- ----- -2.839 ----- 0.830 RESID 14 (T): 1.557 -0.612 ----- 0.256 -2.508 0.053 RESID 15 (T): 6.211 0.086 ----- -1.067 -2.738 0.161 RESID 16 (C): -0.744 0.766 ----- -6.335 15.984 0.116 RESID 17 (S): -1.318 0.186 ----- -1.355 -1.796 1.246 RESID 18 (D): -2.542 0.406 ----- -5.918 0.710 -0.415 RESID 19 (D): 2.479 -0.065 ----- 0.278 -2.849 0.236 RESID 20 (C): 2.163 0.639 ----- -7.098 10.644 0.512 RESID 21 (D): 0.082 -0.496 ----- -3.878 -1.967 -0.265 RESID 22 (C): -3.292 0.570 ----- -9.698 7.441 -0.938 RESID 23 (C): 3.144 ----- ----- ----- ----- 2.553 RESID 24 (P): ----- -0.310 ----- -1.452 5.191 ----- RESID 25 (E): -2.203 -0.022 ----- -1.793 -3.652 0.366 RESID 26 (H): 6.609 -0.041 ----- -5.080 -0.191 0.489 RESID 27 (H): -3.386 -0.231 ----- -3.477 -5.098 0.290 RESID 28 (C): 0.292 -0.110 ----- -5.619 9.035 1.175 RESID 29 (H): 7.546 -0.243 ----- -3.099 -2.788 -0.279 RESID 30 (C): 2.565 0.284 ----- -8.084 11.133 -0.062 RESID 31 (P): ----- -0.182 ----- -2.194 -2.879 ----- RESID 32 (A): 4.032 -0.444 ----- -2.505 -3.426 -0.281 RESID 33 (G): 0.173 ----- ----- -3.694 ----- -0.550 RESID 34 (K): -0.307 0.035 ----- 5.702 -1.957 -0.080 RESID 35 (W): 1.409 ----- ----- ----- -0.750 0.525 RESID 36 (L): 1.973 0.669 ----- -4.109 -0.135 -0.536 RESID 37 (P): ----- -0.105 ----- -6.315 ----- ----- RESID 38 (G): 1.598 ----- ----- -2.191 ----- 0.008 RESID 39 (L): -0.298 -0.138 ----- -2.756 -1.779 -0.439 RESID 40 (F): -0.275 0.089 ----- -2.664 -2.133 -0.047 RESID 41 (R): -0.945 0.132 ----- -2.780 -1.611 -0.472 RESID 42 (C): 3.928 0.000 ----- -3.441 14.218 0.075 RESID 43 (T): -0.557 0.188 ----- -2.200 0.610 -0.081 RESID 44 (C): -3.913 0.147 ----- -7.519 10.606 -0.457 RESID 45 (Q): -3.466 -0.153 ----- -2.397 -2.333 0.225 RESID 46 (V): -3.295 0.555 ----- -0.404 -2.772 0.358 RESID 47 (T): -2.225 -0.464 ----- -1.487 -3.966 -0.578 RESID 48 (E): ----- 0.046 ----- ----- ----- ----- RESID 49 (S): -2.573 -0.007 ----- -7.631 -2.917 0.619 RESID 50 (D): -1.050 0.057 ----- -3.474 -2.799 -0.272 RESID 51 (K): 2.766 0.110 ----- -2.673 -6.070 -0.288 RESID 52 (V): 0.251 0.731 ----- -2.480 -0.785 0.562 RESID 53 (N): 4.422 -0.177 ----- -1.048 -1.609 0.635 RESID 54 (K): 4.961 0.235 ----- -4.510 -3.066 1.593 RESID 55 (C): 4.373 0.126 ----- -5.300 13.305 0.795 RESID 57 (P): ----- 0.172 ----- ----- -2.620 ----- RESID 58 (A): 3.690 -0.003 ----- -2.612 -2.764 0.229 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 50 Average Difference: -0.517 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 58 Average Difference: -0.062 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.451 ppm Count: 51 Average Difference: 3.474 +/- 2.810 ppm DATA CS_STAT_INFO CB RMS: 5.555 ppm Count: 48 Average Difference: -0.365 +/- 5.602 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 50 Average Difference: -0.124 +/- 0.657 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 116.580 -3.897 RESID 2 (T): HA 4.483 4.483 4.624 -0.141 RESID 2 (T): H 8.031 8.031 8.252 -0.221 RESID 3 (P): HA 4.312 4.312 4.699 -0.387 RESID 3 (P): CA 51.149 51.149 62.417 -11.268 RESID 3 (P): CB 29.323 29.323 32.750 -3.427 RESID 4 (V): N 120.622 120.622 120.104 0.518 RESID 4 (V): HA 4.270 4.270 4.286 -0.016 RESID 4 (V): CA 58.505 58.505 61.984 -3.479 RESID 4 (V): CB 31.307 31.307 33.966 -2.659 RESID 4 (V): H 8.113 8.113 8.078 0.035 RESID 5 (G): N 115.132 115.132 114.265 0.867 RESID 5 (G): CA 44.133 44.133 44.660 -0.527 RESID 5 (G): H 8.736 8.736 8.468 0.268 RESID 6 (N): N 123.501 123.501 121.222 2.279 RESID 6 (N): HA 4.728 4.728 4.557 0.171 RESID 6 (N): CA 50.698 50.698 54.171 -3.473 RESID 6 (N): CB 36.797 36.797 38.879 -2.082 RESID 6 (N): H 9.148 9.148 8.809 0.339 RESID 7 (N): N 118.968 118.968 117.797 1.171 RESID 7 (N): HA 5.295 5.295 4.734 0.561 RESID 7 (N): CA 51.671 51.671 54.360 -2.689 RESID 7 (N): CB 39.601 39.601 38.462 1.139 RESID 7 (N): H 8.515 8.515 8.190 0.325 RESID 8 (K): N 123.142 123.142 121.554 1.588 RESID 8 (K): HA 3.809 3.809 4.262 -0.453 RESID 8 (K): CA 55.264 55.264 56.063 -0.799 RESID 8 (K): CB 29.383 29.383 32.320 -2.937 RESID 8 (K): H 9.294 9.294 8.531 0.763 RESID 9 (C): N 111.161 111.161 118.257 -7.096 RESID 9 (C): HA 4.070 4.070 4.188 -0.118 RESID 9 (C): CA 51.847 51.847 59.539 -7.692 RESID 9 (C): CB 32.263 32.263 25.508 6.755 RESID 9 (C): H 6.690 6.690 7.898 -1.208 RESID 10 (W): N 119.159 119.159 125.143 -5.984 RESID 10 (W): HA 4.937 4.937 4.500 0.437 RESID 10 (W): CA 53.032 53.032 57.184 -4.152 RESID 10 (W): CB 26.379 26.379 30.160 -3.781 RESID 10 (W): H 8.232 8.232 8.175 0.057 RESID 11 (A): N 119.150 119.150 122.410 -3.260 RESID 11 (A): HA 4.352 4.352 4.282 0.070 RESID 11 (A): CA 49.381 49.381 51.601 -2.220 RESID 11 (A): CB 17.253 17.253 19.471 -2.218 RESID 11 (A): H 8.159 8.159 8.210 -0.051 RESID 12 (I): N 121.974 121.974 123.520 -1.546 RESID 12 (I): HA 3.599 3.599 3.867 -0.268 RESID 12 (I): CA 59.657 59.657 63.236 -3.579 RESID 12 (I): CB 34.763 34.763 36.666 -1.903 RESID 12 (I): H 8.448 8.448 8.678 -0.230 RESID 13 (G): N 114.867 114.867 116.075 -1.208 RESID 13 (G): CA 41.954 41.954 44.828 -2.874 RESID 13 (G): H 9.649 9.649 8.930 0.719 RESID 14 (T): N 118.155 118.155 118.011 0.144 RESID 14 (T): HA 4.049 4.049 4.735 -0.686 RESID 14 (T): CA 61.464 61.464 61.256 0.208 RESID 14 (T): CB 67.426 67.426 69.559 -2.133 RESID 14 (T): H 8.076 8.076 7.978 0.098 RESID 15 (T): N 123.193 123.193 117.491 5.702 RESID 15 (T): HA 4.824 4.824 4.632 0.192 RESID 15 (T): CA 61.148 61.148 63.537 -2.389 RESID 15 (T): CB 66.798 66.798 69.523 -2.725 RESID 15 (T): H 8.498 8.498 8.392 0.106 RESID 16 (C): N 119.932 119.932 121.220 -1.288 RESID 16 (C): HA 5.510 5.510 4.417 1.093 RESID 16 (C): CA 50.274 50.274 56.602 -6.328 RESID 16 (C): CB 45.557 45.557 29.417 16.140 RESID 16 (C): H 8.384 8.384 8.132 0.252 RESID 17 (S): N 114.553 114.553 116.591 -2.038 RESID 17 (S): HA 4.676 4.676 4.512 0.164 RESID 17 (S): CA 56.391 56.391 57.794 -1.403 RESID 17 (S): CB 62.251 62.251 63.540 -1.289 RESID 17 (S): H 9.853 9.853 8.571 1.282 RESID 18 (D): N 119.019 119.019 120.244 -1.225 RESID 18 (D): HA 4.630 4.630 4.283 0.347 RESID 18 (D): CA 50.649 50.649 55.794 -5.145 RESID 18 (D): CB 41.339 41.339 39.761 1.578 RESID 18 (D): H 7.767 7.767 8.001 -0.234 RESID 19 (D): N 121.627 121.627 118.684 2.943 RESID 19 (D): HA 4.246 4.246 4.287 -0.041 RESID 19 (D): CA 55.706 55.706 55.326 0.380 RESID 19 (D): CB 37.099 37.099 40.263 -3.164 RESID 19 (D): H 8.916 8.916 8.665 0.251 RESID 20 (C): N 117.427 117.427 114.416 3.011 RESID 20 (C): HA 4.689 4.689 4.013 0.676 RESID 20 (C): CA 52.798 52.798 59.718 -6.920 RESID 20 (C): CB 36.331 36.331 26.403 9.928 RESID 20 (C): H 9.308 9.308 8.703 0.605 RESID 21 (D): N 120.031 120.031 119.771 0.260 RESID 21 (D): HA 3.728 3.728 4.393 -0.665 RESID 21 (D): CA 53.926 53.926 56.844 -2.918 RESID 21 (D): CB 39.032 39.032 40.959 -1.927 RESID 21 (D): H 7.897 7.897 7.823 0.074 RESID 22 (C): N 112.949 112.949 114.374 -1.425 RESID 22 (C): HA 5.274 5.274 4.507 0.767 RESID 22 (C): CA 48.641 48.641 58.665 -10.024 RESID 22 (C): CB 36.172 36.172 28.772 7.400 RESID 22 (C): H 7.120 7.120 7.628 -0.508 RESID 23 (C): N 124.612 124.612 121.400 3.212 RESID 23 (C): H 11.256 11.256 8.828 2.428 RESID 24 (P): HA 4.046 4.046 4.270 -0.224 RESID 24 (P): CA 63.522 63.522 65.028 -1.506 RESID 24 (P): CB 37.298 37.298 32.206 5.092 RESID 25 (E): N 114.549 114.549 115.242 -0.693 RESID 25 (E): HA 4.355 4.355 4.311 0.044 RESID 25 (E): CA 54.444 54.444 55.460 -1.016 RESID 25 (E): CB 25.751 25.751 28.395 -2.644 RESID 25 (E): H 9.041 9.041 8.852 0.189 RESID 26 (H): N 123.352 123.352 118.115 5.237 RESID 26 (H): HA 5.408 5.408 5.438 -0.030 RESID 26 (H): CA 50.399 50.399 55.540 -5.141 RESID 26 (H): CB 33.143 33.143 33.695 -0.552 RESID 26 (H): H 8.118 8.118 7.358 0.760 RESID 27 (H): N 112.923 112.923 114.412 -1.489 RESID 27 (H): HA 4.644 4.644 4.787 -0.143 RESID 27 (H): CA 52.622 52.622 55.758 -3.136 RESID 27 (H): CB 28.231 28.231 33.546 -5.315 RESID 27 (H): H 9.365 9.365 8.874 0.491 RESID 28 (C): N 121.103 121.103 120.388 0.715 RESID 28 (C): HA 4.803 4.803 4.878 -0.075 RESID 28 (C): CA 52.733 52.733 59.751 -7.018 RESID 28 (C): CB 34.784 34.784 26.383 8.402 RESID 28 (C): H 9.499 9.499 8.778 0.721 RESID 29 (H): N 132.381 132.381 125.982 6.399 RESID 29 (H): HA 4.524 4.524 4.881 -0.357 RESID 29 (H): CA 53.855 53.855 55.118 -1.263 RESID 29 (H): CB 28.973 28.973 33.116 -4.143 RESID 29 (H): H 8.938 8.938 9.194 -0.256 RESID 30 (C): N 127.165 127.165 126.305 0.860 RESID 30 (C): HA 5.146 5.146 4.739 0.407 RESID 30 (C): CA 48.824 48.824 56.167 -7.343 RESID 30 (C): CB 41.470 41.470 27.462 14.008 RESID 30 (C): H 8.400 8.400 8.735 -0.335 RESID 31 (P): HA 4.276 4.276 4.395 -0.119 RESID 31 (P): CA 60.702 60.702 62.415 -1.713 RESID 31 (P): CB 29.441 29.441 32.074 -2.633 RESID 32 (A): N 122.630 122.630 120.867 1.763 RESID 32 (A): HA 4.430 4.430 4.558 -0.128 RESID 32 (A): CA 49.453 49.453 51.739 -2.286 RESID 32 (A): CB 16.936 16.936 19.653 -2.717 RESID 32 (A): H 8.367 8.367 8.059 0.308 RESID 33 (G): N 107.375 107.375 110.771 -3.396 RESID 33 (G): CA 42.443 42.443 44.895 -2.452 RESID 33 (G): H 8.097 8.097 8.338 -0.241 RESID 34 (K): N 119.653 119.653 120.914 -1.261 RESID 34 (K): HA 4.314 4.314 4.215 0.099 RESID 34 (K): CA 61.156 61.156 56.041 5.115 RESID 34 (K): CB 30.378 30.378 33.036 -2.658 RESID 34 (K): H 7.852 7.852 8.360 -0.508 RESID 35 (W): N 122.428 122.428 122.386 0.042 RESID 35 (W): CB 27.248 27.248 28.404 -1.156 RESID 35 (W): H 8.130 8.130 8.286 -0.156 RESID 36 (L): N 125.209 125.209 124.170 1.039 RESID 36 (L): HA 4.549 4.549 3.828 0.721 RESID 36 (L): CA 50.156 50.156 54.591 -4.435 RESID 36 (L): CB 40.225 40.225 41.172 -0.947 RESID 36 (L): H 7.460 7.460 7.889 -0.429 RESID 37 (P): HA 4.301 4.301 4.490 -0.189 RESID 37 (P): CA 56.645 56.645 62.453 -5.808 RESID 38 (G): N 109.686 109.686 106.602 3.084 RESID 38 (G): CA 42.884 42.884 44.977 -2.093 RESID 38 (G): H 8.480 8.480 8.363 0.117 RESID 39 (L): N 121.083 121.083 119.805 1.278 RESID 39 (L): HA 4.360 4.360 4.191 0.169 RESID 39 (L): CA 52.798 52.798 55.655 -2.857 RESID 39 (L): CB 40.369 40.369 41.980 -1.611 RESID 39 (L): H 7.847 7.847 7.562 0.285 RESID 40 (F): N 118.886 118.886 118.506 0.380 RESID 40 (F): HA 4.574 4.574 4.333 0.241 RESID 40 (F): CA 54.489 54.489 58.323 -3.834 RESID 40 (F): CB 37.271 37.271 39.519 -2.248 RESID 40 (F): H 7.868 7.868 7.482 0.386 RESID 41 (R): N 121.171 121.171 119.522 1.649 RESID 41 (R): HA 4.416 4.416 4.271 0.145 RESID 41 (R): CA 52.974 52.974 56.734 -3.760 RESID 41 (R): CB 29.148 29.148 31.296 -2.148 RESID 41 (R): H 7.888 7.888 8.636 -0.748 RESID 42 (C): N 123.035 123.035 116.418 6.617 RESID 42 (C): HA 5.446 5.446 4.930 0.516 RESID 42 (C): CA 53.979 53.979 57.653 -3.674 RESID 42 (C): CB 45.543 45.543 29.766 15.777 RESID 42 (C): H 8.731 8.731 8.662 0.069 RESID 43 (T): N 111.223 111.223 112.302 -1.079 RESID 43 (T): HA 5.402 5.402 4.825 0.577 RESID 43 (T): CA 57.581 57.581 59.819 -2.238 RESID 43 (T): CB 71.715 71.715 70.597 1.118 RESID 43 (T): H 8.659 8.659 8.610 0.049 RESID 44 (C): N 120.754 120.754 124.521 -3.767 RESID 44 (C): HA 5.329 5.329 5.264 0.065 RESID 44 (C): CA 52.398 52.398 59.381 -6.983 RESID 44 (C): CB 36.766 36.766 26.474 10.291 RESID 44 (C): H 8.404 8.404 8.871 -0.467 RESID 45 (Q): N 121.589 121.589 125.570 -3.981 RESID 45 (Q): HA 4.695 4.695 4.904 -0.209 RESID 45 (Q): CA 51.495 51.495 54.935 -3.440 RESID 45 (Q): CB 31.136 31.136 34.079 -2.943 RESID 45 (Q): H 9.247 9.247 9.077 0.170 RESID 46 (V): N 119.594 119.594 120.530 -0.936 RESID 46 (V): HA 4.149 4.149 3.393 0.756 RESID 46 (V): CA 61.358 61.358 62.930 -1.572 RESID 46 (V): CB 29.629 29.629 32.338 -2.709 RESID 46 (V): H 8.703 8.703 8.355 0.348 RESID 47 (T): N 118.278 118.278 122.083 -3.805 RESID 47 (T): HA 4.169 4.169 4.456 -0.287 RESID 47 (T): CA 59.491 59.491 61.315 -1.824 RESID 47 (T): CB 66.789 66.789 69.136 -2.347 RESID 47 (T): H 8.002 8.002 8.208 -0.206 RESID 48 (E): HA 4.462 4.462 4.334 0.128 RESID 49 (S): N 114.478 114.478 114.746 -0.268 RESID 49 (S): HA 4.291 4.291 4.374 -0.083 RESID 49 (S): CA 51.081 51.081 58.398 -7.317 RESID 49 (S): CB 60.846 60.846 63.886 -3.040 RESID 49 (S): H 8.304 8.304 7.850 0.454 RESID 50 (D): N 118.750 118.750 119.099 -0.349 RESID 50 (D): HA 4.581 4.581 4.657 -0.076 RESID 50 (D): CA 51.426 51.426 54.481 -3.055 RESID 50 (D): CB 37.727 37.727 40.780 -3.053 RESID 50 (D): H 8.469 8.469 8.542 -0.073 RESID 51 (K): N 120.789 120.789 120.351 0.438 RESID 51 (K): HA 4.459 4.459 4.645 -0.186 RESID 51 (K): CA 52.869 52.869 55.344 -2.475 RESID 51 (K): CB 26.190 26.190 33.425 -7.235 RESID 51 (K): H 7.824 7.824 8.137 -0.313 RESID 52 (V): N 116.071 116.071 119.944 -3.873 RESID 52 (V): HA 4.303 4.303 4.400 -0.097 RESID 52 (V): CA 57.941 57.941 58.435 -0.494 RESID 52 (V): CB 31.464 31.464 33.440 -1.976 RESID 52 (V): H 7.653 7.653 8.267 -0.614 RESID 53 (N): N 123.498 123.498 120.219 3.279 RESID 53 (N): HA 4.374 4.374 3.774 0.600 RESID 53 (N): CA 52.763 52.763 53.504 -0.741 RESID 53 (N): CB 37.419 37.419 39.177 -1.758 RESID 53 (N): H 8.495 8.495 8.026 0.469 RESID 54 (K): N 127.289 127.289 120.404 6.885 RESID 54 (K): HA 4.344 4.344 4.078 0.266 RESID 54 (K): CA 53.397 53.397 57.502 -4.105 RESID 54 (K): CB 29.422 29.422 31.820 -2.398 RESID 54 (K): H 10.155 10.155 8.429 1.726 RESID 55 (C): N 124.019 124.019 122.121 1.898 RESID 55 (C): HA 4.689 4.689 4.716 -0.027 RESID 55 (C): CA 52.235 52.235 57.891 -5.656 RESID 55 (C): CB 40.134 40.134 26.689 13.445 RESID 55 (C): H 8.698 8.698 8.617 0.081 RESID 57 (P): HA 4.589 4.589 4.433 0.156 RESID 57 (P): CB 29.744 29.744 32.580 -2.836 RESID 58 (A): N 123.825 123.825 122.174 1.651 RESID 58 (A): HA 4.351 4.351 4.396 -0.045 RESID 58 (A): CA 49.557 49.557 52.825 -3.268 RESID 58 (A): CB 16.910 16.910 19.340 -2.430 RESID 58 (A): H 8.426 8.426 8.381 0.045 N HA C CA CB H RESID 3 (P): ----- -0.387 ----- -11.268 -3.427 ----- RESID 4 (V): 0.518 -0.016 ----- -3.479 -2.659 0.035 RESID 5 (G): 0.867 ----- ----- -0.527 ----- 0.268 RESID 6 (N): 2.279 0.171 ----- -3.473 -2.082 0.339 RESID 7 (N): 1.171 0.561 ----- -2.689 1.139 0.325 RESID 8 (K): 1.588 -0.453 ----- -0.799 -2.937 0.763 RESID 9 (C): -7.096 -0.118 ----- -7.692 6.755 -1.208 RESID 10 (W): -5.984 0.437 ----- -4.152 -3.781 0.057 RESID 11 (A): -3.260 0.070 ----- -2.220 -2.218 -0.051 RESID 12 (I): -1.546 -0.268 ----- -3.579 -1.903 -0.230 RESID 13 (G): -1.208 ----- ----- -2.874 ----- 0.719 RESID 14 (T): 0.144 -0.686 ----- 0.208 -2.133 0.098 RESID 15 (T): 5.702 0.192 ----- -2.389 -2.725 0.106 RESID 16 (C): -1.288 1.093 ----- -6.328 16.140 0.252 RESID 17 (S): -2.038 0.164 ----- -1.403 -1.289 1.282 RESID 18 (D): -1.225 0.347 ----- -5.145 1.578 -0.234 RESID 19 (D): 2.943 -0.041 ----- 0.380 -3.164 0.251 RESID 20 (C): 3.011 0.676 ----- -6.920 9.928 0.605 RESID 21 (D): 0.260 -0.665 ----- -2.918 -1.927 0.074 RESID 22 (C): -1.425 0.767 ----- -10.024 7.400 -0.508 RESID 23 (C): 3.212 ----- ----- ----- ----- 2.428 RESID 24 (P): ----- -0.224 ----- -1.506 5.092 ----- RESID 25 (E): -0.693 0.044 ----- -1.016 -2.644 0.189 RESID 26 (H): 5.237 -0.030 ----- -5.141 -0.552 0.760 RESID 27 (H): -1.489 -0.143 ----- -3.136 -5.315 0.491 RESID 28 (C): 0.715 -0.075 ----- -7.018 8.402 0.721 RESID 29 (H): 6.399 -0.357 ----- -1.263 -4.143 -0.256 RESID 30 (C): 0.860 0.407 ----- -7.343 14.008 -0.335 RESID 31 (P): ----- -0.119 ----- -1.713 -2.633 ----- RESID 32 (A): 1.763 -0.128 ----- -2.286 -2.717 0.308 RESID 33 (G): -3.396 ----- ----- -2.452 ----- -0.241 RESID 34 (K): -1.261 0.099 ----- 5.115 -2.658 -0.508 RESID 35 (W): 0.042 ----- ----- ----- -1.156 -0.156 RESID 36 (L): 1.039 0.721 ----- -4.435 -0.947 -0.429 RESID 37 (P): ----- -0.189 ----- -5.808 ----- ----- RESID 38 (G): 3.084 ----- ----- -2.093 ----- 0.117 RESID 39 (L): 1.278 0.169 ----- -2.857 -1.611 0.285 RESID 40 (F): 0.380 0.241 ----- -3.834 -2.248 0.386 RESID 41 (R): 1.649 0.145 ----- -3.760 -2.148 -0.748 RESID 42 (C): 6.617 0.516 ----- -3.674 15.777 0.069 RESID 43 (T): -1.079 0.577 ----- -2.238 1.118 0.049 RESID 44 (C): -3.767 0.065 ----- -6.983 10.291 -0.467 RESID 45 (Q): -3.981 -0.209 ----- -3.440 -2.943 0.170 RESID 46 (V): -0.936 0.756 ----- -1.572 -2.709 0.348 RESID 47 (T): -3.805 -0.287 ----- -1.824 -2.347 -0.206 RESID 48 (E): ----- 0.128 ----- ----- ----- ----- RESID 49 (S): -0.268 -0.083 ----- -7.317 -3.040 0.454 RESID 50 (D): -0.349 -0.076 ----- -3.055 -3.053 -0.073 RESID 51 (K): 0.438 -0.186 ----- -2.475 -7.235 -0.313 RESID 52 (V): -3.873 -0.097 ----- -0.494 -1.976 -0.614 RESID 53 (N): 3.279 0.600 ----- -0.741 -1.758 0.469 RESID 54 (K): 6.885 0.266 ----- -4.105 -2.398 1.726 RESID 55 (C): 1.898 -0.027 ----- -5.656 13.445 0.081 RESID 57 (P): ----- 0.156 ----- ----- -2.836 ----- RESID 58 (A): 1.651 -0.045 ----- -3.268 -2.430 0.045 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 50 Average Difference: -0.221 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 58 Average Difference: -0.066 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.398 ppm Count: 51 Average Difference: 3.425 +/- 2.787 ppm DATA CS_STAT_INFO CB RMS: 5.742 ppm Count: 48 Average Difference: -0.403 +/- 5.788 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 50 Average Difference: -0.149 +/- 0.598 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.351 -2.668 RESID 2 (T): HA 4.483 4.483 4.683 -0.200 RESID 2 (T): H 8.031 8.031 8.475 -0.444 RESID 3 (P): HA 4.312 4.312 4.632 -0.320 RESID 3 (P): CA 51.149 51.149 62.431 -11.283 RESID 3 (P): CB 29.323 29.323 32.826 -3.503 RESID 4 (V): N 120.622 120.622 118.324 2.298 RESID 4 (V): HA 4.270 4.270 4.466 -0.196 RESID 4 (V): CA 58.505 58.505 61.248 -2.743 RESID 4 (V): CB 31.307 31.307 32.714 -1.407 RESID 4 (V): H 8.113 8.113 8.050 0.063 RESID 5 (G): N 115.132 115.132 113.472 1.660 RESID 5 (G): CA 44.133 44.133 45.170 -1.038 RESID 5 (G): H 8.736 8.736 8.730 0.006 RESID 6 (N): N 123.501 123.501 118.778 4.723 RESID 6 (N): HA 4.728 4.728 4.654 0.074 RESID 6 (N): CA 50.698 50.698 53.413 -2.715 RESID 6 (N): CB 36.797 36.797 39.529 -2.732 RESID 6 (N): H 9.148 9.148 8.723 0.425 RESID 7 (N): N 118.968 118.968 118.830 0.138 RESID 7 (N): HA 5.295 5.295 4.757 0.538 RESID 7 (N): CA 51.671 51.671 54.173 -2.502 RESID 7 (N): CB 39.601 39.601 38.298 1.303 RESID 7 (N): H 8.515 8.515 8.396 0.119 RESID 8 (K): N 123.142 123.142 122.334 0.808 RESID 8 (K): HA 3.809 3.809 4.304 -0.495 RESID 8 (K): CA 55.264 55.264 56.861 -1.597 RESID 8 (K): CB 29.383 29.383 33.085 -3.702 RESID 8 (K): H 9.294 9.294 8.660 0.634 RESID 9 (C): N 111.161 111.161 119.634 -8.473 RESID 9 (C): HA 4.070 4.070 4.209 -0.139 RESID 9 (C): CA 51.847 51.847 59.018 -7.171 RESID 9 (C): CB 32.263 32.263 25.181 7.082 RESID 9 (C): H 6.690 6.690 8.149 -1.459 RESID 10 (W): N 119.159 119.159 126.047 -6.888 RESID 10 (W): HA 4.937 4.937 4.483 0.454 RESID 10 (W): CA 53.032 53.032 57.579 -4.547 RESID 10 (W): CB 26.379 26.379 30.388 -4.009 RESID 10 (W): H 8.232 8.232 7.869 0.363 RESID 11 (A): N 119.150 119.150 122.882 -3.732 RESID 11 (A): HA 4.352 4.352 4.286 0.066 RESID 11 (A): CA 49.381 49.381 51.864 -2.483 RESID 11 (A): CB 17.253 17.253 19.474 -2.221 RESID 11 (A): H 8.159 8.159 8.304 -0.145 RESID 12 (I): N 121.974 121.974 123.705 -1.731 RESID 12 (I): HA 3.599 3.599 3.842 -0.243 RESID 12 (I): CA 59.657 59.657 61.965 -2.308 RESID 12 (I): CB 34.763 34.763 35.797 -1.034 RESID 12 (I): H 8.448 8.448 8.638 -0.190 RESID 13 (G): N 114.867 114.867 116.967 -2.100 RESID 13 (G): CA 41.954 41.954 44.990 -3.036 RESID 13 (G): H 9.649 9.649 8.975 0.674 RESID 14 (T): N 118.155 118.155 117.142 1.013 RESID 14 (T): HA 4.049 4.049 4.667 -0.618 RESID 14 (T): CA 61.464 61.464 61.392 0.072 RESID 14 (T): CB 67.426 67.426 69.894 -2.468 RESID 14 (T): H 8.076 8.076 7.959 0.117 RESID 15 (T): N 123.193 123.193 116.269 6.924 RESID 15 (T): HA 4.824 4.824 4.527 0.297 RESID 15 (T): CA 61.148 61.148 61.892 -0.744 RESID 15 (T): CB 66.798 66.798 69.543 -2.745 RESID 15 (T): H 8.498 8.498 8.413 0.085 RESID 16 (C): N 119.932 119.932 121.048 -1.116 RESID 16 (C): HA 5.510 5.510 4.604 0.906 RESID 16 (C): CA 50.274 50.274 55.919 -5.645 RESID 16 (C): CB 45.557 45.557 29.592 15.965 RESID 16 (C): H 8.384 8.384 8.163 0.221 RESID 17 (S): N 114.553 114.553 115.982 -1.429 RESID 17 (S): HA 4.676 4.676 4.414 0.262 RESID 17 (S): CA 56.391 56.391 57.777 -1.386 RESID 17 (S): CB 62.251 62.251 64.055 -1.804 RESID 17 (S): H 9.853 9.853 8.356 1.497 RESID 18 (D): N 119.019 119.019 121.059 -2.040 RESID 18 (D): HA 4.630 4.630 4.238 0.392 RESID 18 (D): CA 50.649 50.649 56.209 -5.560 RESID 18 (D): CB 41.339 41.339 41.405 -0.066 RESID 18 (D): H 7.767 7.767 7.842 -0.075 RESID 19 (D): N 121.627 121.627 117.134 4.493 RESID 19 (D): HA 4.246 4.246 4.290 -0.044 RESID 19 (D): CA 55.706 55.706 55.459 0.247 RESID 19 (D): CB 37.099 37.099 40.008 -2.909 RESID 19 (D): H 8.916 8.916 8.723 0.193 RESID 20 (C): N 117.427 117.427 114.974 2.453 RESID 20 (C): HA 4.689 4.689 4.102 0.587 RESID 20 (C): CA 52.798 52.798 59.875 -7.077 RESID 20 (C): CB 36.331 36.331 26.066 10.265 RESID 20 (C): H 9.308 9.308 8.630 0.678 RESID 21 (D): N 120.031 120.031 120.059 -0.028 RESID 21 (D): HA 3.728 3.728 4.365 -0.637 RESID 21 (D): CA 53.926 53.926 57.613 -3.687 RESID 21 (D): CB 39.032 39.032 40.990 -1.958 RESID 21 (D): H 7.897 7.897 8.157 -0.260 RESID 22 (C): N 112.949 112.949 116.379 -3.430 RESID 22 (C): HA 5.274 5.274 4.516 0.758 RESID 22 (C): CA 48.641 48.641 58.842 -10.201 RESID 22 (C): CB 36.172 36.172 28.247 7.925 RESID 22 (C): H 7.120 7.120 8.066 -0.946 RESID 23 (C): N 124.612 124.612 124.189 0.423 RESID 23 (C): H 11.256 11.256 8.745 2.511 RESID 24 (P): HA 4.046 4.046 4.327 -0.281 RESID 24 (P): CA 63.522 63.522 64.925 -1.403 RESID 24 (P): CB 37.298 37.298 31.865 5.433 RESID 25 (E): N 114.549 114.549 117.465 -2.916 RESID 25 (E): HA 4.355 4.355 4.447 -0.092 RESID 25 (E): CA 54.444 54.444 56.515 -2.071 RESID 25 (E): CB 25.751 25.751 29.709 -3.958 RESID 25 (E): H 9.041 9.041 8.718 0.323 RESID 26 (H): N 123.352 123.352 116.782 6.570 RESID 26 (H): HA 5.408 5.408 5.122 0.286 RESID 26 (H): CA 50.399 50.399 55.428 -5.029 RESID 26 (H): CB 33.143 33.143 33.545 -0.402 RESID 26 (H): H 8.118 8.118 7.615 0.503 RESID 27 (H): N 112.923 112.923 116.070 -3.147 RESID 27 (H): HA 4.644 4.644 4.955 -0.311 RESID 27 (H): CA 52.622 52.622 54.491 -1.869 RESID 27 (H): CB 28.231 28.231 31.271 -3.040 RESID 27 (H): H 9.365 9.365 9.588 -0.223 RESID 28 (C): N 121.103 121.103 121.434 -0.331 RESID 28 (C): HA 4.803 4.803 4.760 0.043 RESID 28 (C): CA 52.733 52.733 58.490 -5.757 RESID 28 (C): CB 34.784 34.784 26.242 8.542 RESID 28 (C): H 9.499 9.499 8.830 0.669 RESID 29 (H): N 132.381 132.381 126.863 5.518 RESID 29 (H): HA 4.524 4.524 4.365 0.159 RESID 29 (H): CA 53.855 53.855 56.117 -2.262 RESID 29 (H): CB 28.973 28.973 30.067 -1.094 RESID 29 (H): H 8.938 8.938 8.860 0.078 RESID 30 (C): N 127.165 127.165 128.324 -1.159 RESID 30 (C): HA 5.146 5.146 4.762 0.384 RESID 30 (C): CA 48.824 48.824 56.498 -7.674 RESID 30 (C): CB 41.470 41.470 26.028 15.442 RESID 30 (C): H 8.400 8.400 8.809 -0.409 RESID 31 (P): HA 4.276 4.276 4.250 0.026 RESID 31 (P): CA 60.702 60.702 62.102 -1.400 RESID 31 (P): CB 29.441 29.441 32.455 -3.014 RESID 32 (A): N 122.630 122.630 120.673 1.957 RESID 32 (A): HA 4.430 4.430 2.894 1.536 RESID 32 (A): CA 49.453 49.453 50.908 -1.456 RESID 32 (A): CB 16.936 16.936 20.994 -4.058 RESID 32 (A): H 8.367 8.367 7.757 0.610 RESID 33 (G): N 107.375 107.375 109.315 -1.940 RESID 33 (G): CA 42.443 42.443 43.988 -1.545 RESID 33 (G): H 8.097 8.097 8.024 0.073 RESID 34 (K): N 119.653 119.653 121.584 -1.931 RESID 34 (K): HA 4.314 4.314 4.142 0.172 RESID 34 (K): CA 61.156 61.156 56.333 4.823 RESID 34 (K): CB 30.378 30.378 33.017 -2.639 RESID 34 (K): H 7.852 7.852 8.551 -0.699 RESID 35 (W): N 122.428 122.428 121.412 1.016 RESID 35 (W): CB 27.248 27.248 29.172 -1.924 RESID 35 (W): H 8.130 8.130 8.362 -0.232 RESID 36 (L): N 125.209 125.209 123.062 2.147 RESID 36 (L): HA 4.549 4.549 3.908 0.641 RESID 36 (L): CA 50.156 50.156 54.577 -4.421 RESID 36 (L): CB 40.225 40.225 39.920 0.305 RESID 36 (L): H 7.460 7.460 8.198 -0.738 RESID 37 (P): HA 4.301 4.301 4.865 -0.564 RESID 37 (P): CA 56.645 56.645 63.503 -6.858 RESID 38 (G): N 109.686 109.686 111.415 -1.729 RESID 38 (G): CA 42.884 42.884 44.960 -2.076 RESID 38 (G): H 8.480 8.480 8.343 0.137 RESID 39 (L): N 121.083 121.083 120.595 0.488 RESID 39 (L): HA 4.360 4.360 4.170 0.190 RESID 39 (L): CA 52.798 52.798 55.567 -2.769 RESID 39 (L): CB 40.369 40.369 42.188 -1.819 RESID 39 (L): H 7.847 7.847 7.872 -0.025 RESID 40 (F): N 118.886 118.886 118.310 0.576 RESID 40 (F): HA 4.574 4.574 4.350 0.224 RESID 40 (F): CA 54.489 54.489 57.135 -2.646 RESID 40 (F): CB 37.271 37.271 39.248 -1.977 RESID 40 (F): H 7.868 7.868 7.688 0.180 RESID 41 (R): N 121.171 121.171 122.542 -1.371 RESID 41 (R): HA 4.416 4.416 4.616 -0.200 RESID 41 (R): CA 52.974 52.974 54.583 -1.609 RESID 41 (R): CB 29.148 29.148 31.543 -2.395 RESID 41 (R): H 7.888 7.888 8.312 -0.424 RESID 42 (C): N 123.035 123.035 117.937 5.098 RESID 42 (C): HA 5.446 5.446 5.397 0.049 RESID 42 (C): CA 53.979 53.979 57.661 -3.682 RESID 42 (C): CB 45.543 45.543 29.420 16.123 RESID 42 (C): H 8.731 8.731 8.519 0.212 RESID 43 (T): N 111.223 111.223 111.396 -0.173 RESID 43 (T): HA 5.402 5.402 4.907 0.495 RESID 43 (T): CA 57.581 57.581 60.309 -2.728 RESID 43 (T): CB 71.715 71.715 71.500 0.215 RESID 43 (T): H 8.659 8.659 8.557 0.102 RESID 44 (C): N 120.754 120.754 123.908 -3.154 RESID 44 (C): HA 5.329 5.329 5.292 0.037 RESID 44 (C): CA 52.398 52.398 59.442 -7.044 RESID 44 (C): CB 36.766 36.766 26.537 10.229 RESID 44 (C): H 8.404 8.404 8.864 -0.460 RESID 45 (Q): N 121.589 121.589 124.408 -2.819 RESID 45 (Q): HA 4.695 4.695 4.951 -0.256 RESID 45 (Q): CA 51.495 51.495 53.570 -2.075 RESID 45 (Q): CB 31.136 31.136 33.557 -2.421 RESID 45 (Q): H 9.247 9.247 8.983 0.264 RESID 46 (V): N 119.594 119.594 120.266 -0.672 RESID 46 (V): HA 4.149 4.149 3.211 0.938 RESID 46 (V): CA 61.358 61.358 63.512 -2.154 RESID 46 (V): CB 29.629 29.629 31.613 -1.984 RESID 46 (V): H 8.703 8.703 8.565 0.138 RESID 47 (T): N 118.278 118.278 115.918 2.360 RESID 47 (T): HA 4.169 4.169 3.820 0.349 RESID 47 (T): CA 59.491 59.491 62.850 -3.359 RESID 47 (T): CB 66.789 66.789 68.406 -1.617 RESID 47 (T): H 8.002 8.002 8.075 -0.073 RESID 48 (E): HA 4.462 4.462 4.226 0.236 RESID 49 (S): N 114.478 114.478 115.169 -0.691 RESID 49 (S): HA 4.291 4.291 4.355 -0.064 RESID 49 (S): CA 51.081 51.081 57.681 -6.600 RESID 49 (S): CB 60.846 60.846 64.162 -3.316 RESID 49 (S): H 8.304 8.304 7.748 0.556 RESID 50 (D): N 118.750 118.750 119.414 -0.664 RESID 50 (D): HA 4.581 4.581 4.549 0.032 RESID 50 (D): CA 51.426 51.426 55.703 -4.277 RESID 50 (D): CB 37.727 37.727 40.832 -3.105 RESID 50 (D): H 8.469 8.469 8.564 -0.095 RESID 51 (K): N 120.789 120.789 121.896 -1.107 RESID 51 (K): HA 4.459 4.459 4.428 0.031 RESID 51 (K): CA 52.869 52.869 55.899 -3.030 RESID 51 (K): CB 26.190 26.190 32.481 -6.291 RESID 51 (K): H 7.824 7.824 8.264 -0.440 RESID 52 (V): N 116.071 116.071 117.804 -1.733 RESID 52 (V): HA 4.303 4.303 4.521 -0.218 RESID 52 (V): CA 57.941 57.941 59.185 -1.244 RESID 52 (V): CB 31.464 31.464 33.517 -2.053 RESID 52 (V): H 7.653 7.653 7.878 -0.225 RESID 53 (N): N 123.498 123.498 120.138 3.360 RESID 53 (N): HA 4.374 4.374 4.570 -0.196 RESID 53 (N): CA 52.763 52.763 54.039 -1.276 RESID 53 (N): CB 37.419 37.419 39.207 -1.788 RESID 53 (N): H 8.495 8.495 8.457 0.038 RESID 54 (K): N 127.289 127.289 121.899 5.390 RESID 54 (K): HA 4.344 4.344 4.420 -0.076 RESID 54 (K): CA 53.397 53.397 55.977 -2.580 RESID 54 (K): CB 29.422 29.422 32.214 -2.792 RESID 54 (K): H 10.155 10.155 8.387 1.768 RESID 55 (C): N 124.019 124.019 121.864 2.155 RESID 55 (C): HA 4.689 4.689 4.569 0.120 RESID 55 (C): CA 52.235 52.235 57.993 -5.758 RESID 55 (C): CB 40.134 40.134 26.811 13.323 RESID 55 (C): H 8.698 8.698 7.837 0.861 RESID 57 (P): HA 4.589 4.589 4.295 0.294 RESID 57 (P): CB 29.744 29.744 29.303 0.441 RESID 58 (A): N 123.825 123.825 119.721 4.104 RESID 58 (A): HA 4.351 4.351 3.934 0.417 RESID 58 (A): CA 49.557 49.557 53.036 -3.479 RESID 58 (A): CB 16.910 16.910 17.362 -0.452 RESID 58 (A): H 8.426 8.426 8.362 0.064 N HA C CA CB H RESID 3 (P): ----- -0.320 ----- -11.283 -3.503 ----- RESID 4 (V): 2.298 -0.196 ----- -2.743 -1.407 0.063 RESID 5 (G): 1.660 ----- ----- -1.038 ----- 0.006 RESID 6 (N): 4.723 0.074 ----- -2.715 -2.732 0.425 RESID 7 (N): 0.138 0.538 ----- -2.502 1.303 0.119 RESID 8 (K): 0.808 -0.495 ----- -1.597 -3.702 0.634 RESID 9 (C): -8.473 -0.139 ----- -7.171 7.082 -1.459 RESID 10 (W): -6.888 0.454 ----- -4.547 -4.009 0.363 RESID 11 (A): -3.732 0.066 ----- -2.483 -2.221 -0.145 RESID 12 (I): -1.731 -0.243 ----- -2.308 -1.034 -0.190 RESID 13 (G): -2.100 ----- ----- -3.036 ----- 0.674 RESID 14 (T): 1.013 -0.618 ----- 0.072 -2.468 0.117 RESID 15 (T): 6.924 0.297 ----- -0.744 -2.745 0.085 RESID 16 (C): -1.116 0.906 ----- -5.645 15.965 0.221 RESID 17 (S): -1.429 0.262 ----- -1.386 -1.804 1.497 RESID 18 (D): -2.040 0.392 ----- -5.560 -0.066 -0.075 RESID 19 (D): 4.493 -0.044 ----- 0.247 -2.909 0.193 RESID 20 (C): 2.453 0.587 ----- -7.077 10.265 0.678 RESID 21 (D): -0.028 -0.637 ----- -3.687 -1.958 -0.260 RESID 22 (C): -3.430 0.758 ----- -10.201 7.925 -0.946 RESID 23 (C): 0.423 ----- ----- ----- ----- 2.511 RESID 24 (P): ----- -0.281 ----- -1.403 5.433 ----- RESID 25 (E): -2.916 -0.092 ----- -2.071 -3.958 0.323 RESID 26 (H): 6.570 0.286 ----- -5.029 -0.402 0.503 RESID 27 (H): -3.147 -0.311 ----- -1.869 -3.040 -0.223 RESID 28 (C): -0.331 0.043 ----- -5.757 8.542 0.669 RESID 29 (H): 5.518 0.159 ----- -2.262 -1.094 0.078 RESID 30 (C): -1.159 0.384 ----- -7.674 15.442 -0.409 RESID 31 (P): ----- 0.026 ----- -1.400 -3.014 ----- RESID 32 (A): 1.957 1.536 ----- -1.456 -4.058 0.610 RESID 33 (G): -1.940 ----- ----- -1.545 ----- 0.073 RESID 34 (K): -1.931 0.172 ----- 4.823 -2.639 -0.699 RESID 35 (W): 1.016 ----- ----- ----- -1.924 -0.232 RESID 36 (L): 2.147 0.641 ----- -4.421 0.305 -0.738 RESID 37 (P): ----- -0.564 ----- -6.858 ----- ----- RESID 38 (G): -1.729 ----- ----- -2.076 ----- 0.137 RESID 39 (L): 0.488 0.190 ----- -2.769 -1.819 -0.025 RESID 40 (F): 0.576 0.224 ----- -2.646 -1.977 0.180 RESID 41 (R): -1.371 -0.200 ----- -1.609 -2.395 -0.424 RESID 42 (C): 5.098 0.049 ----- -3.682 16.123 0.212 RESID 43 (T): -0.173 0.495 ----- -2.728 0.215 0.102 RESID 44 (C): -3.154 0.037 ----- -7.044 10.229 -0.460 RESID 45 (Q): -2.819 -0.256 ----- -2.075 -2.421 0.264 RESID 46 (V): -0.672 0.938 ----- -2.154 -1.984 0.138 RESID 47 (T): 2.360 0.349 ----- -3.359 -1.617 -0.073 RESID 48 (E): ----- 0.236 ----- ----- ----- ----- RESID 49 (S): -0.691 -0.064 ----- -6.600 -3.316 0.556 RESID 50 (D): -0.664 0.032 ----- -4.277 -3.105 -0.095 RESID 51 (K): -1.107 0.031 ----- -3.030 -6.291 -0.440 RESID 52 (V): -1.733 -0.218 ----- -1.244 -2.053 -0.225 RESID 53 (N): 3.360 -0.196 ----- -1.276 -1.788 0.038 RESID 54 (K): 5.390 -0.076 ----- -2.580 -2.792 1.768 RESID 55 (C): 2.155 0.120 ----- -5.758 13.323 0.861 RESID 57 (P): ----- 0.294 ----- ----- 0.441 ----- RESID 58 (A): 4.104 0.417 ----- -3.479 -0.452 0.064 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 50 Average Difference: -0.130 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 58 Average Difference: -0.111 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.305 ppm Count: 51 Average Difference: 3.347 +/- 2.733 ppm DATA CS_STAT_INFO CB RMS: 5.789 ppm Count: 48 Average Difference: -0.623 +/- 5.816 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 50 Average Difference: -0.132 +/- 0.644 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 117.787 -5.104 RESID 2 (T): HA 4.483 4.483 4.283 0.200 RESID 2 (T): H 8.031 8.031 8.017 0.014 RESID 3 (P): HA 4.312 4.312 4.564 -0.252 RESID 3 (P): CA 51.149 51.149 62.769 -11.620 RESID 3 (P): CB 29.323 29.323 32.737 -3.414 RESID 4 (V): N 120.622 120.622 120.938 -0.316 RESID 4 (V): HA 4.270 4.270 4.319 -0.049 RESID 4 (V): CA 58.505 58.505 62.062 -3.557 RESID 4 (V): CB 31.307 31.307 33.495 -2.188 RESID 4 (V): H 8.113 8.113 8.425 -0.312 RESID 5 (G): N 115.132 115.132 114.081 1.051 RESID 5 (G): CA 44.133 44.133 45.017 -0.884 RESID 5 (G): H 8.736 8.736 8.518 0.218 RESID 6 (N): N 123.501 123.501 119.039 4.462 RESID 6 (N): HA 4.728 4.728 4.664 0.064 RESID 6 (N): CA 50.698 50.698 53.344 -2.646 RESID 6 (N): CB 36.797 36.797 39.450 -2.653 RESID 6 (N): H 9.148 9.148 8.708 0.440 RESID 7 (N): N 118.968 118.968 118.490 0.478 RESID 7 (N): HA 5.295 5.295 4.762 0.533 RESID 7 (N): CA 51.671 51.671 54.222 -2.551 RESID 7 (N): CB 39.601 39.601 38.422 1.179 RESID 7 (N): H 8.515 8.515 8.400 0.115 RESID 8 (K): N 123.142 123.142 123.051 0.091 RESID 8 (K): HA 3.809 3.809 4.294 -0.485 RESID 8 (K): CA 55.264 55.264 57.050 -1.786 RESID 8 (K): CB 29.383 29.383 33.090 -3.707 RESID 8 (K): H 9.294 9.294 8.735 0.559 RESID 9 (C): N 111.161 111.161 119.252 -8.091 RESID 9 (C): HA 4.070 4.070 4.220 -0.150 RESID 9 (C): CA 51.847 51.847 59.211 -7.364 RESID 9 (C): CB 32.263 32.263 24.951 7.312 RESID 9 (C): H 6.690 6.690 8.020 -1.330 RESID 10 (W): N 119.159 119.159 125.610 -6.451 RESID 10 (W): HA 4.937 4.937 4.439 0.498 RESID 10 (W): CA 53.032 53.032 57.632 -4.599 RESID 10 (W): CB 26.379 26.379 31.014 -4.635 RESID 10 (W): H 8.232 8.232 7.845 0.387 RESID 11 (A): N 119.150 119.150 121.814 -2.664 RESID 11 (A): HA 4.352 4.352 4.282 0.070 RESID 11 (A): CA 49.381 49.381 51.481 -2.100 RESID 11 (A): CB 17.253 17.253 19.417 -2.164 RESID 11 (A): H 8.159 8.159 8.108 0.051 RESID 12 (I): N 121.974 121.974 123.559 -1.585 RESID 12 (I): HA 3.599 3.599 3.744 -0.145 RESID 12 (I): CA 59.657 59.657 63.517 -3.860 RESID 12 (I): CB 34.763 34.763 36.874 -2.111 RESID 12 (I): H 8.448 8.448 8.733 -0.285 RESID 13 (G): N 114.867 114.867 115.693 -0.826 RESID 13 (G): CA 41.954 41.954 44.802 -2.848 RESID 13 (G): H 9.649 9.649 8.802 0.847 RESID 14 (T): N 118.155 118.155 117.582 0.573 RESID 14 (T): HA 4.049 4.049 4.678 -0.629 RESID 14 (T): CA 61.464 61.464 61.741 -0.277 RESID 14 (T): CB 67.426 67.426 70.124 -2.698 RESID 14 (T): H 8.076 8.076 8.071 0.005 RESID 15 (T): N 123.193 123.193 116.731 6.462 RESID 15 (T): HA 4.824 4.824 4.657 0.167 RESID 15 (T): CA 61.148 61.148 63.227 -2.079 RESID 15 (T): CB 66.798 66.798 69.622 -2.824 RESID 15 (T): H 8.498 8.498 8.447 0.051 RESID 16 (C): N 119.932 119.932 120.006 -0.074 RESID 16 (C): HA 5.510 5.510 4.707 0.803 RESID 16 (C): CA 50.274 50.274 56.515 -6.241 RESID 16 (C): CB 45.557 45.557 29.680 15.877 RESID 16 (C): H 8.384 8.384 8.159 0.225 RESID 17 (S): N 114.553 114.553 116.612 -2.059 RESID 17 (S): HA 4.676 4.676 4.470 0.206 RESID 17 (S): CA 56.391 56.391 58.143 -1.752 RESID 17 (S): CB 62.251 62.251 64.272 -2.021 RESID 17 (S): H 9.853 9.853 8.621 1.232 RESID 18 (D): N 119.019 119.019 123.428 -4.409 RESID 18 (D): HA 4.630 4.630 4.208 0.422 RESID 18 (D): CA 50.649 50.649 56.750 -6.101 RESID 18 (D): CB 41.339 41.339 40.980 0.359 RESID 18 (D): H 7.767 7.767 8.015 -0.248 RESID 19 (D): N 121.627 121.627 118.678 2.949 RESID 19 (D): HA 4.246 4.246 4.270 -0.024 RESID 19 (D): CA 55.706 55.706 55.315 0.391 RESID 19 (D): CB 37.099 37.099 40.240 -3.141 RESID 19 (D): H 8.916 8.916 8.764 0.152 RESID 20 (C): N 117.427 117.427 115.105 2.322 RESID 20 (C): HA 4.689 4.689 4.037 0.652 RESID 20 (C): CA 52.798 52.798 60.068 -7.270 RESID 20 (C): CB 36.331 36.331 26.080 10.251 RESID 20 (C): H 9.308 9.308 8.856 0.452 RESID 21 (D): N 120.031 120.031 120.581 -0.550 RESID 21 (D): HA 3.728 3.728 4.311 -0.583 RESID 21 (D): CA 53.926 53.926 57.535 -3.609 RESID 21 (D): CB 39.032 39.032 41.156 -2.124 RESID 21 (D): H 7.897 7.897 8.066 -0.169 RESID 22 (C): N 112.949 112.949 115.929 -2.980 RESID 22 (C): HA 5.274 5.274 4.668 0.606 RESID 22 (C): CA 48.641 48.641 59.126 -10.485 RESID 22 (C): CB 36.172 36.172 28.239 7.933 RESID 22 (C): H 7.120 7.120 8.038 -0.918 RESID 23 (C): N 124.612 124.612 121.220 3.392 RESID 23 (C): H 11.256 11.256 8.894 2.362 RESID 24 (P): HA 4.046 4.046 4.332 -0.286 RESID 24 (P): CA 63.522 63.522 65.068 -1.546 RESID 24 (P): CB 37.298 37.298 32.197 5.101 RESID 25 (E): N 114.549 114.549 116.568 -2.019 RESID 25 (E): HA 4.355 4.355 4.410 -0.055 RESID 25 (E): CA 54.444 54.444 56.089 -1.645 RESID 25 (E): CB 25.751 25.751 29.627 -3.876 RESID 25 (E): H 9.041 9.041 8.690 0.351 RESID 26 (H): N 123.352 123.352 116.682 6.670 RESID 26 (H): HA 5.408 5.408 5.482 -0.074 RESID 26 (H): CA 50.399 50.399 55.062 -4.663 RESID 26 (H): CB 33.143 33.143 33.477 -0.334 RESID 26 (H): H 8.118 8.118 7.613 0.505 RESID 27 (H): N 112.923 112.923 116.214 -3.291 RESID 27 (H): HA 4.644 4.644 4.907 -0.263 RESID 27 (H): CA 52.622 52.622 56.078 -3.455 RESID 27 (H): CB 28.231 28.231 33.492 -5.261 RESID 27 (H): H 9.365 9.365 8.923 0.442 RESID 28 (C): N 121.103 121.103 118.711 2.392 RESID 28 (C): HA 4.803 4.803 5.078 -0.275 RESID 28 (C): CA 52.733 52.733 58.009 -5.276 RESID 28 (C): CB 34.784 34.784 27.792 6.992 RESID 28 (C): H 9.499 9.499 7.925 1.574 RESID 29 (H): N 132.381 132.381 124.248 8.133 RESID 29 (H): HA 4.524 4.524 4.840 -0.316 RESID 29 (H): CA 53.855 53.855 55.629 -1.774 RESID 29 (H): CB 28.973 28.973 31.923 -2.950 RESID 29 (H): H 8.938 8.938 9.262 -0.324 RESID 30 (C): N 127.165 127.165 128.022 -0.857 RESID 30 (C): HA 5.146 5.146 5.015 0.131 RESID 30 (C): CA 48.824 48.824 56.357 -7.533 RESID 30 (C): CB 41.470 41.470 27.108 14.362 RESID 30 (C): H 8.400 8.400 8.867 -0.467 RESID 31 (P): HA 4.276 4.276 4.306 -0.030 RESID 31 (P): CA 60.702 60.702 62.196 -1.494 RESID 31 (P): CB 29.441 29.441 32.133 -2.692 RESID 32 (A): N 122.630 122.630 120.414 2.216 RESID 32 (A): HA 4.430 4.430 3.738 0.692 RESID 32 (A): CA 49.453 49.453 52.001 -2.548 RESID 32 (A): CB 16.936 16.936 19.509 -2.573 RESID 32 (A): H 8.367 8.367 7.851 0.516 RESID 33 (G): N 107.375 107.375 105.810 1.565 RESID 33 (G): CA 42.443 42.443 44.815 -2.372 RESID 33 (G): H 8.097 8.097 8.049 0.048 RESID 34 (K): N 119.653 119.653 120.035 -0.382 RESID 34 (K): HA 4.314 4.314 4.207 0.107 RESID 34 (K): CA 61.156 61.156 56.271 4.885 RESID 34 (K): CB 30.378 30.378 33.025 -2.647 RESID 34 (K): H 7.852 7.852 7.620 0.232 RESID 35 (W): N 122.428 122.428 121.901 0.527 RESID 35 (W): CB 27.248 27.248 28.610 -1.362 RESID 35 (W): H 8.130 8.130 8.284 -0.154 RESID 36 (L): N 125.209 125.209 125.101 0.108 RESID 36 (L): HA 4.549 4.549 3.783 0.766 RESID 36 (L): CA 50.156 50.156 54.845 -4.689 RESID 36 (L): CB 40.225 40.225 41.370 -1.145 RESID 36 (L): H 7.460 7.460 7.892 -0.432 RESID 37 (P): HA 4.301 4.301 4.456 -0.155 RESID 37 (P): CA 56.645 56.645 62.911 -6.266 RESID 38 (G): N 109.686 109.686 109.904 -0.218 RESID 38 (G): CA 42.884 42.884 44.588 -1.704 RESID 38 (G): H 8.480 8.480 8.326 0.154 RESID 39 (L): N 121.083 121.083 124.897 -3.814 RESID 39 (L): HA 4.360 4.360 4.267 0.093 RESID 39 (L): CA 52.798 52.798 54.992 -2.194 RESID 39 (L): CB 40.369 40.369 42.141 -1.772 RESID 39 (L): H 7.847 7.847 8.210 -0.363 RESID 40 (F): N 118.886 118.886 122.836 -3.950 RESID 40 (F): HA 4.574 4.574 4.544 0.030 RESID 40 (F): CA 54.489 54.489 57.459 -2.970 RESID 40 (F): CB 37.271 37.271 39.372 -2.101 RESID 40 (F): H 7.868 7.868 8.327 -0.459 RESID 41 (R): N 121.171 121.171 124.889 -3.718 RESID 41 (R): HA 4.416 4.416 4.322 0.094 RESID 41 (R): CA 52.974 52.974 54.242 -1.268 RESID 41 (R): CB 29.148 29.148 31.835 -2.688 RESID 41 (R): H 7.888 7.888 8.069 -0.181 RESID 42 (C): N 123.035 123.035 119.723 3.312 RESID 42 (C): HA 5.446 5.446 5.397 0.049 RESID 42 (C): CA 53.979 53.979 58.302 -4.323 RESID 42 (C): CB 45.543 45.543 28.096 17.447 RESID 42 (C): H 8.731 8.731 8.662 0.069 RESID 43 (T): N 111.223 111.223 115.645 -4.422 RESID 43 (T): HA 5.402 5.402 4.995 0.407 RESID 43 (T): CA 57.581 57.581 59.978 -2.397 RESID 43 (T): CB 71.715 71.715 71.489 0.226 RESID 43 (T): H 8.659 8.659 8.758 -0.099 RESID 44 (C): N 120.754 120.754 124.596 -3.842 RESID 44 (C): HA 5.329 5.329 5.360 -0.031 RESID 44 (C): CA 52.398 52.398 58.800 -6.402 RESID 44 (C): CB 36.766 36.766 27.330 9.436 RESID 44 (C): H 8.404 8.404 8.911 -0.507 RESID 45 (Q): N 121.589 121.589 126.230 -4.641 RESID 45 (Q): HA 4.695 4.695 4.959 -0.264 RESID 45 (Q): CA 51.495 51.495 53.777 -2.282 RESID 45 (Q): CB 31.136 31.136 32.995 -1.859 RESID 45 (Q): H 9.247 9.247 9.171 0.076 RESID 46 (V): N 119.594 119.594 120.163 -0.569 RESID 46 (V): HA 4.149 4.149 2.931 1.218 RESID 46 (V): CA 61.358 61.358 63.620 -2.262 RESID 46 (V): CB 29.629 29.629 31.854 -2.225 RESID 46 (V): H 8.703 8.703 8.604 0.099 RESID 47 (T): N 118.278 118.278 119.954 -1.676 RESID 47 (T): HA 4.169 4.169 4.556 -0.387 RESID 47 (T): CA 59.491 59.491 61.577 -2.086 RESID 47 (T): CB 66.789 66.789 70.831 -4.042 RESID 47 (T): H 8.002 8.002 8.273 -0.271 RESID 48 (E): HA 4.462 4.462 4.349 0.113 RESID 49 (S): N 114.478 114.478 115.579 -1.101 RESID 49 (S): HA 4.291 4.291 4.351 -0.060 RESID 49 (S): CA 51.081 51.081 57.850 -6.769 RESID 49 (S): CB 60.846 60.846 63.871 -3.025 RESID 49 (S): H 8.304 8.304 8.057 0.247 RESID 50 (D): N 118.750 118.750 120.624 -1.874 RESID 50 (D): HA 4.581 4.581 4.482 0.099 RESID 50 (D): CA 51.426 51.426 56.192 -4.766 RESID 50 (D): CB 37.727 37.727 40.999 -3.272 RESID 50 (D): H 8.469 8.469 8.481 -0.012 RESID 51 (K): N 120.789 120.789 119.783 1.006 RESID 51 (K): HA 4.459 4.459 4.245 0.214 RESID 51 (K): CA 52.869 52.869 55.850 -2.981 RESID 51 (K): CB 26.190 26.190 31.883 -5.693 RESID 51 (K): H 7.824 7.824 7.854 -0.030 RESID 52 (V): N 116.071 116.071 117.020 -0.949 RESID 52 (V): HA 4.303 4.303 4.006 0.297 RESID 52 (V): CA 57.941 57.941 58.790 -0.849 RESID 52 (V): CB 31.464 31.464 34.498 -3.034 RESID 52 (V): H 7.653 7.653 7.497 0.156 RESID 53 (N): N 123.498 123.498 118.477 5.021 RESID 53 (N): HA 4.374 4.374 4.830 -0.456 RESID 53 (N): CA 52.763 52.763 53.996 -1.233 RESID 53 (N): CB 37.419 37.419 39.783 -2.364 RESID 53 (N): H 8.495 8.495 8.215 0.280 RESID 54 (K): N 127.289 127.289 120.307 6.982 RESID 54 (K): HA 4.344 4.344 4.095 0.249 RESID 54 (K): CA 53.397 53.397 57.420 -4.023 RESID 54 (K): CB 29.422 29.422 31.864 -2.442 RESID 54 (K): H 10.155 10.155 8.484 1.671 RESID 55 (C): N 124.019 124.019 122.516 1.503 RESID 55 (C): HA 4.689 4.689 4.720 -0.031 RESID 55 (C): CA 52.235 52.235 58.050 -5.814 RESID 55 (C): CB 40.134 40.134 26.793 13.341 RESID 55 (C): H 8.698 8.698 8.713 -0.015 RESID 57 (P): HA 4.589 4.589 4.264 0.325 RESID 57 (P): CB 29.744 29.744 29.215 0.529 RESID 58 (A): N 123.825 123.825 122.057 1.768 RESID 58 (A): HA 4.351 4.351 3.998 0.353 RESID 58 (A): CA 49.557 49.557 53.274 -3.717 RESID 58 (A): CB 16.910 16.910 17.976 -1.066 RESID 58 (A): H 8.426 8.426 8.488 -0.062 N HA C CA CB H RESID 3 (P): ----- -0.252 ----- -11.620 -3.414 ----- RESID 4 (V): -0.316 -0.049 ----- -3.557 -2.188 -0.312 RESID 5 (G): 1.051 ----- ----- -0.884 ----- 0.218 RESID 6 (N): 4.462 0.064 ----- -2.646 -2.653 0.440 RESID 7 (N): 0.478 0.533 ----- -2.551 1.179 0.115 RESID 8 (K): 0.091 -0.485 ----- -1.786 -3.707 0.559 RESID 9 (C): -8.091 -0.150 ----- -7.364 7.312 -1.330 RESID 10 (W): -6.451 0.498 ----- -4.599 -4.635 0.387 RESID 11 (A): -2.664 0.070 ----- -2.100 -2.164 0.051 RESID 12 (I): -1.585 -0.145 ----- -3.860 -2.111 -0.285 RESID 13 (G): -0.826 ----- ----- -2.848 ----- 0.847 RESID 14 (T): 0.573 -0.629 ----- -0.277 -2.698 0.005 RESID 15 (T): 6.462 0.167 ----- -2.079 -2.824 0.051 RESID 16 (C): -0.074 0.803 ----- -6.241 15.877 0.225 RESID 17 (S): -2.059 0.206 ----- -1.752 -2.021 1.232 RESID 18 (D): -4.409 0.422 ----- -6.101 0.359 -0.248 RESID 19 (D): 2.949 -0.024 ----- 0.391 -3.141 0.152 RESID 20 (C): 2.322 0.652 ----- -7.270 10.251 0.452 RESID 21 (D): -0.550 -0.583 ----- -3.609 -2.124 -0.169 RESID 22 (C): -2.980 0.606 ----- -10.485 7.933 -0.918 RESID 23 (C): 3.392 ----- ----- ----- ----- 2.362 RESID 24 (P): ----- -0.286 ----- -1.546 5.101 ----- RESID 25 (E): -2.019 -0.055 ----- -1.645 -3.876 0.351 RESID 26 (H): 6.670 -0.074 ----- -4.663 -0.334 0.505 RESID 27 (H): -3.291 -0.263 ----- -3.455 -5.261 0.442 RESID 28 (C): 2.392 -0.275 ----- -5.276 6.992 1.574 RESID 29 (H): 8.133 -0.316 ----- -1.774 -2.950 -0.324 RESID 30 (C): -0.857 0.131 ----- -7.533 14.362 -0.467 RESID 31 (P): ----- -0.030 ----- -1.494 -2.692 ----- RESID 32 (A): 2.216 0.692 ----- -2.548 -2.573 0.516 RESID 33 (G): 1.565 ----- ----- -2.372 ----- 0.048 RESID 34 (K): -0.382 0.107 ----- 4.885 -2.647 0.232 RESID 35 (W): 0.527 ----- ----- ----- -1.362 -0.154 RESID 36 (L): 0.108 0.766 ----- -4.689 -1.145 -0.432 RESID 37 (P): ----- -0.155 ----- -6.266 ----- ----- RESID 38 (G): -0.218 ----- ----- -1.704 ----- 0.154 RESID 39 (L): -3.814 0.093 ----- -2.194 -1.772 -0.363 RESID 40 (F): -3.950 0.030 ----- -2.970 -2.101 -0.459 RESID 41 (R): -3.718 0.094 ----- -1.268 -2.688 -0.181 RESID 42 (C): 3.312 0.049 ----- -4.323 17.447 0.069 RESID 43 (T): -4.422 0.407 ----- -2.397 0.226 -0.099 RESID 44 (C): -3.842 -0.031 ----- -6.402 9.436 -0.507 RESID 45 (Q): -4.641 -0.264 ----- -2.282 -1.859 0.076 RESID 46 (V): -0.569 1.218 ----- -2.262 -2.225 0.099 RESID 47 (T): -1.676 -0.387 ----- -2.086 -4.042 -0.271 RESID 48 (E): ----- 0.113 ----- ----- ----- ----- RESID 49 (S): -1.101 -0.060 ----- -6.769 -3.025 0.247 RESID 50 (D): -1.874 0.099 ----- -4.766 -3.272 -0.012 RESID 51 (K): 1.006 0.214 ----- -2.981 -5.693 -0.030 RESID 52 (V): -0.949 0.297 ----- -0.849 -3.034 0.156 RESID 53 (N): 5.021 -0.456 ----- -1.233 -2.364 0.280 RESID 54 (K): 6.982 0.249 ----- -4.023 -2.442 1.671 RESID 55 (C): 1.503 -0.031 ----- -5.814 13.341 -0.015 RESID 57 (P): ----- 0.325 ----- ----- 0.529 ----- RESID 58 (A): 1.768 0.353 ----- -3.717 -1.066 -0.062 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 50 Average Difference: 0.189 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 58 Average Difference: -0.080 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.418 ppm Count: 51 Average Difference: 3.483 +/- 2.744 ppm DATA CS_STAT_INFO CB RMS: 5.807 ppm Count: 48 Average Difference: -0.380 +/- 5.856 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 50 Average Difference: -0.138 +/- 0.612 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 117.649 -4.966 RESID 2 (T): HA 4.483 4.483 4.673 -0.190 RESID 2 (T): H 8.031 8.031 8.259 -0.228 RESID 3 (P): HA 4.312 4.312 4.561 -0.249 RESID 3 (P): CA 51.149 51.149 62.623 -11.474 RESID 3 (P): CB 29.323 29.323 32.686 -3.363 RESID 4 (V): N 120.622 120.622 121.451 -0.829 RESID 4 (V): HA 4.270 4.270 4.231 0.039 RESID 4 (V): CA 58.505 58.505 61.950 -3.445 RESID 4 (V): CB 31.307 31.307 33.738 -2.431 RESID 4 (V): H 8.113 8.113 8.220 -0.107 RESID 5 (G): N 115.132 115.132 114.787 0.345 RESID 5 (G): CA 44.133 44.133 44.622 -0.489 RESID 5 (G): H 8.736 8.736 8.585 0.151 RESID 6 (N): N 123.501 123.501 120.794 2.707 RESID 6 (N): HA 4.728 4.728 4.317 0.411 RESID 6 (N): CA 50.698 50.698 54.581 -3.883 RESID 6 (N): CB 36.797 36.797 38.611 -1.814 RESID 6 (N): H 9.148 9.148 8.849 0.299 RESID 7 (N): N 118.968 118.968 118.015 0.953 RESID 7 (N): HA 5.295 5.295 4.760 0.535 RESID 7 (N): CA 51.671 51.671 54.111 -2.440 RESID 7 (N): CB 39.601 39.601 38.270 1.331 RESID 7 (N): H 8.515 8.515 8.406 0.109 RESID 8 (K): N 123.142 123.142 121.691 1.451 RESID 8 (K): HA 3.809 3.809 4.255 -0.446 RESID 8 (K): CA 55.264 55.264 56.881 -1.617 RESID 8 (K): CB 29.383 29.383 32.915 -3.532 RESID 8 (K): H 9.294 9.294 8.367 0.927 RESID 9 (C): N 111.161 111.161 118.982 -7.821 RESID 9 (C): HA 4.070 4.070 4.391 -0.321 RESID 9 (C): CA 51.847 51.847 59.184 -7.337 RESID 9 (C): CB 32.263 32.263 25.162 7.101 RESID 9 (C): H 6.690 6.690 8.288 -1.598 RESID 10 (W): N 119.159 119.159 126.171 -7.012 RESID 10 (W): HA 4.937 4.937 4.510 0.427 RESID 10 (W): CA 53.032 53.032 58.224 -5.192 RESID 10 (W): CB 26.379 26.379 30.572 -4.192 RESID 10 (W): H 8.232 8.232 8.133 0.099 RESID 11 (A): N 119.150 119.150 122.819 -3.669 RESID 11 (A): HA 4.352 4.352 4.433 -0.081 RESID 11 (A): CA 49.381 49.381 51.757 -2.376 RESID 11 (A): CB 17.253 17.253 19.735 -2.482 RESID 11 (A): H 8.159 8.159 8.752 -0.593 RESID 12 (I): N 121.974 121.974 124.079 -2.105 RESID 12 (I): HA 3.599 3.599 3.719 -0.120 RESID 12 (I): CA 59.657 59.657 61.904 -2.247 RESID 12 (I): CB 34.763 34.763 35.709 -0.946 RESID 12 (I): H 8.448 8.448 8.774 -0.326 RESID 13 (G): N 114.867 114.867 116.771 -1.904 RESID 13 (G): CA 41.954 41.954 44.939 -2.985 RESID 13 (G): H 9.649 9.649 8.889 0.760 RESID 14 (T): N 118.155 118.155 116.826 1.329 RESID 14 (T): HA 4.049 4.049 4.654 -0.605 RESID 14 (T): CA 61.464 61.464 61.265 0.199 RESID 14 (T): CB 67.426 67.426 70.432 -3.006 RESID 14 (T): H 8.076 8.076 8.036 0.040 RESID 15 (T): N 123.193 123.193 117.425 5.768 RESID 15 (T): HA 4.824 4.824 4.662 0.162 RESID 15 (T): CA 61.148 61.148 62.965 -1.817 RESID 15 (T): CB 66.798 66.798 69.438 -2.640 RESID 15 (T): H 8.498 8.498 8.218 0.280 RESID 16 (C): N 119.932 119.932 122.385 -2.453 RESID 16 (C): HA 5.510 5.510 4.306 1.204 RESID 16 (C): CA 50.274 50.274 57.875 -7.601 RESID 16 (C): CB 45.557 45.557 28.669 16.888 RESID 16 (C): H 8.384 8.384 7.735 0.649 RESID 17 (S): N 114.553 114.553 116.757 -2.204 RESID 17 (S): HA 4.676 4.676 4.560 0.116 RESID 17 (S): CA 56.391 56.391 57.908 -1.518 RESID 17 (S): CB 62.251 62.251 63.702 -1.451 RESID 17 (S): H 9.853 9.853 8.387 1.466 RESID 18 (D): N 119.019 119.019 120.843 -1.824 RESID 18 (D): HA 4.630 4.630 4.212 0.418 RESID 18 (D): CA 50.649 50.649 55.449 -4.800 RESID 18 (D): CB 41.339 41.339 40.081 1.258 RESID 18 (D): H 7.767 7.767 7.911 -0.144 RESID 19 (D): N 121.627 121.627 119.089 2.538 RESID 19 (D): HA 4.246 4.246 4.225 0.021 RESID 19 (D): CA 55.706 55.706 55.338 0.368 RESID 19 (D): CB 37.099 37.099 40.436 -3.337 RESID 19 (D): H 8.916 8.916 8.742 0.174 RESID 20 (C): N 117.427 117.427 115.128 2.299 RESID 20 (C): HA 4.689 4.689 4.118 0.571 RESID 20 (C): CA 52.798 52.798 59.795 -6.997 RESID 20 (C): CB 36.331 36.331 25.861 10.470 RESID 20 (C): H 9.308 9.308 8.594 0.714 RESID 21 (D): N 120.031 120.031 120.480 -0.449 RESID 21 (D): HA 3.728 3.728 4.607 -0.879 RESID 21 (D): CA 53.926 53.926 57.657 -3.731 RESID 21 (D): CB 39.032 39.032 40.856 -1.824 RESID 21 (D): H 7.897 7.897 8.217 -0.320 RESID 22 (C): N 112.949 112.949 117.093 -4.144 RESID 22 (C): HA 5.274 5.274 4.675 0.599 RESID 22 (C): CA 48.641 48.641 58.672 -10.031 RESID 22 (C): CB 36.172 36.172 28.506 7.666 RESID 22 (C): H 7.120 7.120 7.962 -0.842 RESID 23 (C): N 124.612 124.612 122.336 2.276 RESID 23 (C): H 11.256 11.256 9.022 2.234 RESID 24 (P): HA 4.046 4.046 4.258 -0.212 RESID 24 (P): CA 63.522 63.522 64.924 -1.402 RESID 24 (P): CB 37.298 37.298 32.191 5.107 RESID 25 (E): N 114.549 114.549 117.828 -3.279 RESID 25 (E): HA 4.355 4.355 4.081 0.274 RESID 25 (E): CA 54.444 54.444 57.475 -3.031 RESID 25 (E): CB 25.751 25.751 29.475 -3.724 RESID 25 (E): H 9.041 9.041 8.553 0.488 RESID 26 (H): N 123.352 123.352 114.627 8.725 RESID 26 (H): HA 5.408 5.408 5.039 0.369 RESID 26 (H): CA 50.399 50.399 54.074 -3.675 RESID 26 (H): CB 33.143 33.143 33.188 -0.045 RESID 26 (H): H 8.118 8.118 6.960 1.158 RESID 27 (H): N 112.923 112.923 115.768 -2.845 RESID 27 (H): HA 4.644 4.644 4.986 -0.342 RESID 27 (H): CA 52.622 52.622 53.653 -1.031 RESID 27 (H): CB 28.231 28.231 30.579 -2.348 RESID 27 (H): H 9.365 9.365 8.986 0.379 RESID 28 (C): N 121.103 121.103 121.295 -0.192 RESID 28 (C): HA 4.803 4.803 4.755 0.048 RESID 28 (C): CA 52.733 52.733 58.899 -6.166 RESID 28 (C): CB 34.784 34.784 26.221 8.563 RESID 28 (C): H 9.499 9.499 8.626 0.873 RESID 29 (H): N 132.381 132.381 126.608 5.773 RESID 29 (H): HA 4.524 4.524 4.446 0.078 RESID 29 (H): CA 53.855 53.855 55.744 -1.889 RESID 29 (H): CB 28.973 28.973 30.626 -1.653 RESID 29 (H): H 8.938 8.938 9.138 -0.200 RESID 30 (C): N 127.165 127.165 128.146 -0.981 RESID 30 (C): HA 5.146 5.146 4.946 0.200 RESID 30 (C): CA 48.824 48.824 56.285 -7.462 RESID 30 (C): CB 41.470 41.470 26.541 14.929 RESID 30 (C): H 8.400 8.400 8.787 -0.387 RESID 31 (P): HA 4.276 4.276 4.337 -0.061 RESID 31 (P): CA 60.702 60.702 62.188 -1.486 RESID 31 (P): CB 29.441 29.441 32.014 -2.573 RESID 32 (A): N 122.630 122.630 120.958 1.672 RESID 32 (A): HA 4.430 4.430 3.841 0.589 RESID 32 (A): CA 49.453 49.453 52.374 -2.921 RESID 32 (A): CB 16.936 16.936 19.552 -2.616 RESID 32 (A): H 8.367 8.367 7.955 0.412 RESID 33 (G): N 107.375 107.375 105.980 1.395 RESID 33 (G): CA 42.443 42.443 44.637 -2.194 RESID 33 (G): H 8.097 8.097 8.047 0.050 RESID 34 (K): N 119.653 119.653 122.443 -2.790 RESID 34 (K): HA 4.314 4.314 4.482 -0.168 RESID 34 (K): CA 61.156 61.156 55.486 5.670 RESID 34 (K): CB 30.378 30.378 33.782 -3.404 RESID 34 (K): H 7.852 7.852 8.456 -0.604 RESID 35 (W): N 122.428 122.428 121.422 1.006 RESID 35 (W): CB 27.248 27.248 29.037 -1.789 RESID 35 (W): H 8.130 8.130 8.383 -0.253 RESID 36 (L): N 125.209 125.209 124.728 0.481 RESID 36 (L): HA 4.549 4.549 3.735 0.814 RESID 36 (L): CA 50.156 50.156 54.861 -4.705 RESID 36 (L): CB 40.225 40.225 41.517 -1.292 RESID 36 (L): H 7.460 7.460 7.758 -0.298 RESID 37 (P): HA 4.301 4.301 4.393 -0.092 RESID 37 (P): CA 56.645 56.645 63.227 -6.582 RESID 38 (G): N 109.686 109.686 113.930 -4.244 RESID 38 (G): CA 42.884 42.884 45.364 -2.480 RESID 38 (G): H 8.480 8.480 8.358 0.122 RESID 39 (L): N 121.083 121.083 118.538 2.545 RESID 39 (L): HA 4.360 4.360 4.189 0.171 RESID 39 (L): CA 52.798 52.798 55.131 -2.333 RESID 39 (L): CB 40.369 40.369 41.826 -1.457 RESID 39 (L): H 7.847 7.847 7.245 0.602 RESID 40 (F): N 118.886 118.886 116.277 2.609 RESID 40 (F): HA 4.574 4.574 4.402 0.172 RESID 40 (F): CA 54.489 54.489 57.261 -2.772 RESID 40 (F): CB 37.271 37.271 38.943 -1.672 RESID 40 (F): H 7.868 7.868 7.243 0.625 RESID 41 (R): N 121.171 121.171 121.106 0.065 RESID 41 (R): HA 4.416 4.416 4.595 -0.179 RESID 41 (R): CA 52.974 52.974 55.337 -2.363 RESID 41 (R): CB 29.148 29.148 33.172 -4.024 RESID 41 (R): H 7.888 7.888 8.397 -0.509 RESID 42 (C): N 123.035 123.035 117.630 5.405 RESID 42 (C): HA 5.446 5.446 5.535 -0.089 RESID 42 (C): CA 53.979 53.979 57.240 -3.261 RESID 42 (C): CB 45.543 45.543 30.566 14.977 RESID 42 (C): H 8.731 8.731 8.541 0.190 RESID 43 (T): N 111.223 111.223 112.588 -1.365 RESID 43 (T): HA 5.402 5.402 4.863 0.539 RESID 43 (T): CA 57.581 57.581 60.225 -2.644 RESID 43 (T): CB 71.715 71.715 71.198 0.517 RESID 43 (T): H 8.659 8.659 8.649 0.010 RESID 44 (C): N 120.754 120.754 124.631 -3.877 RESID 44 (C): HA 5.329 5.329 5.351 -0.022 RESID 44 (C): CA 52.398 52.398 58.956 -6.558 RESID 44 (C): CB 36.766 36.766 27.058 9.708 RESID 44 (C): H 8.404 8.404 8.781 -0.377 RESID 45 (Q): N 121.589 121.589 125.794 -4.205 RESID 45 (Q): HA 4.695 4.695 4.600 0.095 RESID 45 (Q): CA 51.495 51.495 53.513 -2.018 RESID 45 (Q): CB 31.136 31.136 33.107 -1.971 RESID 45 (Q): H 9.247 9.247 9.067 0.180 RESID 46 (V): N 119.594 119.594 121.378 -1.784 RESID 46 (V): HA 4.149 4.149 3.781 0.368 RESID 46 (V): CA 61.358 61.358 63.553 -2.195 RESID 46 (V): CB 29.629 29.629 32.806 -3.177 RESID 46 (V): H 8.703 8.703 8.552 0.151 RESID 47 (T): N 118.278 118.278 120.938 -2.660 RESID 47 (T): HA 4.169 4.169 3.413 0.756 RESID 47 (T): CA 59.491 59.491 63.310 -3.819 RESID 47 (T): CB 66.789 66.789 69.062 -2.273 RESID 47 (T): H 8.002 8.002 8.244 -0.242 RESID 48 (E): HA 4.462 4.462 4.485 -0.023 RESID 49 (S): N 114.478 114.478 115.125 -0.647 RESID 49 (S): HA 4.291 4.291 4.504 -0.213 RESID 49 (S): CA 51.081 51.081 58.198 -7.117 RESID 49 (S): CB 60.846 60.846 64.040 -3.194 RESID 49 (S): H 8.304 8.304 8.279 0.025 RESID 50 (D): N 118.750 118.750 118.921 -0.171 RESID 50 (D): HA 4.581 4.581 4.622 -0.041 RESID 50 (D): CA 51.426 51.426 53.898 -2.472 RESID 50 (D): CB 37.727 37.727 39.200 -1.473 RESID 50 (D): H 8.469 8.469 8.533 -0.064 RESID 51 (K): N 120.789 120.789 120.495 0.294 RESID 51 (K): HA 4.459 4.459 4.533 -0.074 RESID 51 (K): CA 52.869 52.869 55.996 -3.127 RESID 51 (K): CB 26.190 26.190 35.097 -8.908 RESID 51 (K): H 7.824 7.824 7.572 0.252 RESID 52 (V): N 116.071 116.071 119.061 -2.990 RESID 52 (V): HA 4.303 4.303 4.445 -0.142 RESID 52 (V): CA 57.941 57.941 59.069 -1.128 RESID 52 (V): CB 31.464 31.464 34.026 -2.562 RESID 52 (V): H 7.653 7.653 8.163 -0.510 RESID 53 (N): N 123.498 123.498 119.420 4.078 RESID 53 (N): HA 4.374 4.374 4.536 -0.162 RESID 53 (N): CA 52.763 52.763 53.864 -1.101 RESID 53 (N): CB 37.419 37.419 39.338 -1.919 RESID 53 (N): H 8.495 8.495 8.287 0.208 RESID 54 (K): N 127.289 127.289 122.290 4.999 RESID 54 (K): HA 4.344 4.344 4.053 0.291 RESID 54 (K): CA 53.397 53.397 57.718 -4.321 RESID 54 (K): CB 29.422 29.422 32.070 -2.648 RESID 54 (K): H 10.155 10.155 8.359 1.796 RESID 55 (C): N 124.019 124.019 119.925 4.094 RESID 55 (C): HA 4.689 4.689 4.513 0.176 RESID 55 (C): CA 52.235 52.235 57.871 -5.636 RESID 55 (C): CB 40.134 40.134 26.813 13.321 RESID 55 (C): H 8.698 8.698 7.915 0.783 RESID 57 (P): HA 4.589 4.589 4.223 0.366 RESID 57 (P): CB 29.744 29.744 29.175 0.569 RESID 58 (A): N 123.825 123.825 120.853 2.972 RESID 58 (A): HA 4.351 4.351 3.928 0.423 RESID 58 (A): CA 49.557 49.557 53.200 -3.643 RESID 58 (A): CB 16.910 16.910 17.957 -1.047 RESID 58 (A): H 8.426 8.426 8.463 -0.037 N HA C CA CB H RESID 3 (P): ----- -0.249 ----- -11.474 -3.363 ----- RESID 4 (V): -0.829 0.039 ----- -3.445 -2.431 -0.107 RESID 5 (G): 0.345 ----- ----- -0.489 ----- 0.151 RESID 6 (N): 2.707 0.411 ----- -3.883 -1.814 0.299 RESID 7 (N): 0.953 0.535 ----- -2.440 1.331 0.109 RESID 8 (K): 1.451 -0.446 ----- -1.617 -3.532 0.927 RESID 9 (C): -7.821 -0.321 ----- -7.337 7.101 -1.598 RESID 10 (W): -7.012 0.427 ----- -5.192 -4.192 0.099 RESID 11 (A): -3.669 -0.081 ----- -2.376 -2.482 -0.593 RESID 12 (I): -2.105 -0.120 ----- -2.247 -0.946 -0.326 RESID 13 (G): -1.904 ----- ----- -2.985 ----- 0.760 RESID 14 (T): 1.329 -0.605 ----- 0.199 -3.006 0.040 RESID 15 (T): 5.768 0.162 ----- -1.817 -2.640 0.280 RESID 16 (C): -2.453 1.204 ----- -7.601 16.888 0.649 RESID 17 (S): -2.204 0.116 ----- -1.518 -1.451 1.466 RESID 18 (D): -1.824 0.418 ----- -4.800 1.258 -0.144 RESID 19 (D): 2.538 0.021 ----- 0.368 -3.337 0.174 RESID 20 (C): 2.299 0.571 ----- -6.997 10.470 0.714 RESID 21 (D): -0.449 -0.879 ----- -3.731 -1.824 -0.320 RESID 22 (C): -4.144 0.599 ----- -10.031 7.666 -0.842 RESID 23 (C): 2.276 ----- ----- ----- ----- 2.234 RESID 24 (P): ----- -0.212 ----- -1.402 5.107 ----- RESID 25 (E): -3.279 0.274 ----- -3.031 -3.724 0.488 RESID 26 (H): 8.725 0.369 ----- -3.675 -0.045 1.158 RESID 27 (H): -2.845 -0.342 ----- -1.031 -2.348 0.379 RESID 28 (C): -0.192 0.048 ----- -6.166 8.563 0.873 RESID 29 (H): 5.773 0.078 ----- -1.889 -1.653 -0.200 RESID 30 (C): -0.981 0.200 ----- -7.462 14.929 -0.387 RESID 31 (P): ----- -0.061 ----- -1.486 -2.573 ----- RESID 32 (A): 1.672 0.589 ----- -2.921 -2.616 0.412 RESID 33 (G): 1.395 ----- ----- -2.194 ----- 0.050 RESID 34 (K): -2.790 -0.168 ----- 5.670 -3.404 -0.604 RESID 35 (W): 1.006 ----- ----- ----- -1.789 -0.253 RESID 36 (L): 0.481 0.814 ----- -4.705 -1.292 -0.298 RESID 37 (P): ----- -0.092 ----- -6.582 ----- ----- RESID 38 (G): -4.244 ----- ----- -2.480 ----- 0.122 RESID 39 (L): 2.545 0.171 ----- -2.333 -1.457 0.602 RESID 40 (F): 2.609 0.172 ----- -2.772 -1.672 0.625 RESID 41 (R): 0.065 -0.179 ----- -2.363 -4.024 -0.509 RESID 42 (C): 5.405 -0.089 ----- -3.261 14.977 0.190 RESID 43 (T): -1.365 0.539 ----- -2.644 0.517 0.010 RESID 44 (C): -3.877 -0.022 ----- -6.558 9.708 -0.377 RESID 45 (Q): -4.205 0.095 ----- -2.018 -1.971 0.180 RESID 46 (V): -1.784 0.368 ----- -2.195 -3.177 0.151 RESID 47 (T): -2.660 0.756 ----- -3.819 -2.273 -0.242 RESID 48 (E): ----- -0.023 ----- ----- ----- ----- RESID 49 (S): -0.647 -0.213 ----- -7.117 -3.194 0.025 RESID 50 (D): -0.171 -0.041 ----- -2.472 -1.473 -0.064 RESID 51 (K): 0.294 -0.074 ----- -3.127 -8.908 0.252 RESID 52 (V): -2.990 -0.142 ----- -1.128 -2.562 -0.510 RESID 53 (N): 4.078 -0.162 ----- -1.101 -1.919 0.208 RESID 54 (K): 4.999 0.291 ----- -4.321 -2.648 1.796 RESID 55 (C): 4.094 0.176 ----- -5.636 13.321 0.783 RESID 57 (P): ----- 0.366 ----- ----- 0.569 ----- RESID 58 (A): 2.972 0.423 ----- -3.643 -1.047 -0.037 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 50 Average Difference: 0.113 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 58 Average Difference: -0.136 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.419 ppm Count: 51 Average Difference: 3.437 +/- 2.805 ppm DATA CS_STAT_INFO CB RMS: 5.807 ppm Count: 48 Average Difference: -0.534 +/- 5.844 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 50 Average Difference: -0.171 +/- 0.656 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 114.780 -2.097 RESID 2 (T): HA 4.483 4.483 4.743 -0.260 RESID 2 (T): H 8.031 8.031 8.168 -0.137 RESID 3 (P): HA 4.312 4.312 4.547 -0.235 RESID 3 (P): CA 51.149 51.149 62.955 -11.806 RESID 3 (P): CB 29.323 29.323 33.023 -3.700 RESID 4 (V): N 120.622 120.622 120.808 -0.186 RESID 4 (V): HA 4.270 4.270 4.142 0.128 RESID 4 (V): CA 58.505 58.505 62.701 -4.196 RESID 4 (V): CB 31.307 31.307 33.410 -2.103 RESID 4 (V): H 8.113 8.113 8.242 -0.129 RESID 5 (G): N 115.132 115.132 112.659 2.473 RESID 5 (G): CA 44.133 44.133 44.774 -0.641 RESID 5 (G): H 8.736 8.736 8.470 0.266 RESID 6 (N): N 123.501 123.501 119.928 3.573 RESID 6 (N): HA 4.728 4.728 4.356 0.372 RESID 6 (N): CA 50.698 50.698 54.801 -4.103 RESID 6 (N): CB 36.797 36.797 38.687 -1.890 RESID 6 (N): H 9.148 9.148 8.739 0.409 RESID 7 (N): N 118.968 118.968 117.348 1.620 RESID 7 (N): HA 5.295 5.295 4.756 0.539 RESID 7 (N): CA 51.671 51.671 53.918 -2.247 RESID 7 (N): CB 39.601 39.601 38.282 1.319 RESID 7 (N): H 8.515 8.515 8.318 0.197 RESID 8 (K): N 123.142 123.142 121.406 1.736 RESID 8 (K): HA 3.809 3.809 4.215 -0.406 RESID 8 (K): CA 55.264 55.264 57.217 -1.953 RESID 8 (K): CB 29.383 29.383 32.706 -3.323 RESID 8 (K): H 9.294 9.294 8.505 0.789 RESID 9 (C): N 111.161 111.161 119.147 -7.986 RESID 9 (C): HA 4.070 4.070 4.287 -0.217 RESID 9 (C): CA 51.847 51.847 59.239 -7.392 RESID 9 (C): CB 32.263 32.263 25.212 7.051 RESID 9 (C): H 6.690 6.690 8.268 -1.578 RESID 10 (W): N 119.159 119.159 125.483 -6.324 RESID 10 (W): HA 4.937 4.937 4.412 0.525 RESID 10 (W): CA 53.032 53.032 57.841 -4.809 RESID 10 (W): CB 26.379 26.379 30.915 -4.536 RESID 10 (W): H 8.232 8.232 8.245 -0.013 RESID 11 (A): N 119.150 119.150 122.194 -3.044 RESID 11 (A): HA 4.352 4.352 4.325 0.027 RESID 11 (A): CA 49.381 49.381 51.535 -2.154 RESID 11 (A): CB 17.253 17.253 19.646 -2.393 RESID 11 (A): H 8.159 8.159 8.436 -0.277 RESID 12 (I): N 121.974 121.974 124.089 -2.115 RESID 12 (I): HA 3.599 3.599 3.660 -0.061 RESID 12 (I): CA 59.657 59.657 61.866 -2.209 RESID 12 (I): CB 34.763 34.763 35.599 -0.836 RESID 12 (I): H 8.448 8.448 8.686 -0.238 RESID 13 (G): N 114.867 114.867 116.630 -1.763 RESID 13 (G): CA 41.954 41.954 45.000 -3.046 RESID 13 (G): H 9.649 9.649 8.994 0.655 RESID 14 (T): N 118.155 118.155 117.520 0.635 RESID 14 (T): HA 4.049 4.049 4.593 -0.544 RESID 14 (T): CA 61.464 61.464 61.428 0.036 RESID 14 (T): CB 67.426 67.426 69.907 -2.481 RESID 14 (T): H 8.076 8.076 7.928 0.148 RESID 15 (T): N 123.193 123.193 115.441 7.752 RESID 15 (T): HA 4.824 4.824 4.382 0.442 RESID 15 (T): CA 61.148 61.148 62.270 -1.122 RESID 15 (T): CB 66.798 66.798 69.409 -2.611 RESID 15 (T): H 8.498 8.498 8.151 0.347 RESID 16 (C): N 119.932 119.932 120.976 -1.044 RESID 16 (C): HA 5.510 5.510 4.362 1.148 RESID 16 (C): CA 50.274 50.274 56.732 -6.458 RESID 16 (C): CB 45.557 45.557 28.873 16.684 RESID 16 (C): H 8.384 8.384 8.283 0.101 RESID 17 (S): N 114.553 114.553 116.432 -1.879 RESID 17 (S): HA 4.676 4.676 4.413 0.263 RESID 17 (S): CA 56.391 56.391 58.184 -1.793 RESID 17 (S): CB 62.251 62.251 62.944 -0.693 RESID 17 (S): H 9.853 9.853 7.908 1.945 RESID 18 (D): N 119.019 119.019 122.812 -3.793 RESID 18 (D): HA 4.630 4.630 4.226 0.404 RESID 18 (D): CA 50.649 50.649 56.487 -5.838 RESID 18 (D): CB 41.339 41.339 40.814 0.525 RESID 18 (D): H 7.767 7.767 8.034 -0.267 RESID 19 (D): N 121.627 121.627 119.087 2.540 RESID 19 (D): HA 4.246 4.246 4.289 -0.043 RESID 19 (D): CA 55.706 55.706 55.312 0.394 RESID 19 (D): CB 37.099 37.099 39.919 -2.820 RESID 19 (D): H 8.916 8.916 8.780 0.136 RESID 20 (C): N 117.427 117.427 114.676 2.751 RESID 20 (C): HA 4.689 4.689 4.021 0.668 RESID 20 (C): CA 52.798 52.798 60.023 -7.225 RESID 20 (C): CB 36.331 36.331 25.966 10.365 RESID 20 (C): H 9.308 9.308 8.729 0.579 RESID 21 (D): N 120.031 120.031 120.457 -0.426 RESID 21 (D): HA 3.728 3.728 4.502 -0.774 RESID 21 (D): CA 53.926 53.926 57.386 -3.461 RESID 21 (D): CB 39.032 39.032 40.856 -1.824 RESID 21 (D): H 7.897 7.897 8.051 -0.154 RESID 22 (C): N 112.949 112.949 115.050 -2.101 RESID 22 (C): HA 5.274 5.274 4.819 0.455 RESID 22 (C): CA 48.641 48.641 58.703 -10.062 RESID 22 (C): CB 36.172 36.172 28.218 7.954 RESID 22 (C): H 7.120 7.120 8.192 -1.072 RESID 23 (C): N 124.612 124.612 122.526 2.086 RESID 23 (C): H 11.256 11.256 8.723 2.533 RESID 24 (P): HA 4.046 4.046 4.649 -0.603 RESID 24 (P): CA 63.522 63.522 64.598 -1.076 RESID 24 (P): CB 37.298 37.298 32.128 5.170 RESID 25 (E): N 114.549 114.549 116.324 -1.775 RESID 25 (E): HA 4.355 4.355 4.136 0.219 RESID 25 (E): CA 54.444 54.444 58.384 -3.940 RESID 25 (E): CB 25.751 25.751 29.879 -4.128 RESID 25 (E): H 9.041 9.041 8.695 0.346 RESID 26 (H): N 123.352 123.352 114.399 8.953 RESID 26 (H): HA 5.408 5.408 5.119 0.289 RESID 26 (H): CA 50.399 50.399 55.661 -5.262 RESID 26 (H): CB 33.143 33.143 33.002 0.141 RESID 26 (H): H 8.118 8.118 7.290 0.828 RESID 27 (H): N 112.923 112.923 117.736 -4.813 RESID 27 (H): HA 4.644 4.644 4.944 -0.300 RESID 27 (H): CA 52.622 52.622 54.413 -1.791 RESID 27 (H): CB 28.231 28.231 34.098 -5.867 RESID 27 (H): H 9.365 9.365 9.013 0.352 RESID 28 (C): N 121.103 121.103 120.381 0.722 RESID 28 (C): HA 4.803 4.803 4.583 0.220 RESID 28 (C): CA 52.733 52.733 57.995 -5.262 RESID 28 (C): CB 34.784 34.784 25.799 8.985 RESID 28 (C): H 9.499 9.499 8.076 1.423 RESID 29 (H): N 132.381 132.381 125.070 7.311 RESID 29 (H): HA 4.524 4.524 4.560 -0.036 RESID 29 (H): CA 53.855 53.855 56.934 -3.079 RESID 29 (H): CB 28.973 28.973 30.444 -1.470 RESID 29 (H): H 8.938 8.938 8.901 0.037 RESID 30 (C): N 127.165 127.165 126.317 0.848 RESID 30 (C): HA 5.146 5.146 4.634 0.512 RESID 30 (C): CA 48.824 48.824 56.293 -7.469 RESID 30 (C): CB 41.470 41.470 29.000 12.470 RESID 30 (C): H 8.400 8.400 8.202 0.198 RESID 31 (P): HA 4.276 4.276 4.284 -0.008 RESID 31 (P): CA 60.702 60.702 62.777 -2.075 RESID 31 (P): CB 29.441 29.441 32.346 -2.905 RESID 32 (A): N 122.630 122.630 119.416 3.214 RESID 32 (A): HA 4.430 4.430 5.044 -0.614 RESID 32 (A): CA 49.453 49.453 51.907 -2.454 RESID 32 (A): CB 16.936 16.936 20.684 -3.748 RESID 32 (A): H 8.367 8.367 8.842 -0.475 RESID 33 (G): N 107.375 107.375 107.590 -0.215 RESID 33 (G): CA 42.443 42.443 44.455 -2.012 RESID 33 (G): H 8.097 8.097 8.199 -0.102 RESID 34 (K): N 119.653 119.653 120.339 -0.686 RESID 34 (K): HA 4.314 4.314 4.294 0.020 RESID 34 (K): CA 61.156 61.156 56.078 5.078 RESID 34 (K): CB 30.378 30.378 33.233 -2.855 RESID 34 (K): H 7.852 7.852 8.477 -0.625 RESID 35 (W): N 122.428 122.428 121.873 0.555 RESID 35 (W): CB 27.248 27.248 29.118 -1.870 RESID 35 (W): H 8.130 8.130 8.392 -0.262 RESID 36 (L): N 125.209 125.209 122.221 2.988 RESID 36 (L): HA 4.549 4.549 3.889 0.660 RESID 36 (L): CA 50.156 50.156 54.621 -4.465 RESID 36 (L): CB 40.225 40.225 40.046 0.179 RESID 36 (L): H 7.460 7.460 8.142 -0.682 RESID 37 (P): HA 4.301 4.301 4.624 -0.323 RESID 37 (P): CA 56.645 56.645 62.610 -5.965 RESID 38 (G): N 109.686 109.686 108.945 0.741 RESID 38 (G): CA 42.884 42.884 46.192 -3.308 RESID 38 (G): H 8.480 8.480 8.579 -0.099 RESID 39 (L): N 121.083 121.083 118.950 2.133 RESID 39 (L): HA 4.360 4.360 4.228 0.132 RESID 39 (L): CA 52.798 52.798 56.030 -3.232 RESID 39 (L): CB 40.369 40.369 41.977 -1.608 RESID 39 (L): H 7.847 7.847 7.952 -0.105 RESID 40 (F): N 118.886 118.886 117.820 1.066 RESID 40 (F): HA 4.574 4.574 4.568 0.006 RESID 40 (F): CA 54.489 54.489 57.258 -2.769 RESID 40 (F): CB 37.271 37.271 40.501 -3.230 RESID 40 (F): H 7.868 7.868 7.824 0.044 RESID 41 (R): N 121.171 121.171 121.721 -0.550 RESID 41 (R): HA 4.416 4.416 4.257 0.159 RESID 41 (R): CA 52.974 52.974 56.295 -3.321 RESID 41 (R): CB 29.148 29.148 30.984 -1.836 RESID 41 (R): H 7.888 7.888 8.398 -0.510 RESID 42 (C): N 123.035 123.035 117.537 5.498 RESID 42 (C): HA 5.446 5.446 5.159 0.287 RESID 42 (C): CA 53.979 53.979 56.998 -3.019 RESID 42 (C): CB 45.543 45.543 30.954 14.588 RESID 42 (C): H 8.731 8.731 8.416 0.315 RESID 43 (T): N 111.223 111.223 110.410 0.813 RESID 43 (T): HA 5.402 5.402 4.866 0.536 RESID 43 (T): CA 57.581 57.581 60.689 -3.108 RESID 43 (T): CB 71.715 71.715 71.172 0.543 RESID 43 (T): H 8.659 8.659 8.591 0.068 RESID 44 (C): N 120.754 120.754 123.961 -3.207 RESID 44 (C): HA 5.329 5.329 5.270 0.059 RESID 44 (C): CA 52.398 52.398 59.450 -7.052 RESID 44 (C): CB 36.766 36.766 26.810 9.956 RESID 44 (C): H 8.404 8.404 8.801 -0.397 RESID 45 (Q): N 121.589 121.589 124.980 -3.391 RESID 45 (Q): HA 4.695 4.695 4.834 -0.139 RESID 45 (Q): CA 51.495 51.495 53.743 -2.248 RESID 45 (Q): CB 31.136 31.136 33.327 -2.191 RESID 45 (Q): H 9.247 9.247 9.052 0.195 RESID 46 (V): N 119.594 119.594 123.015 -3.421 RESID 46 (V): HA 4.149 4.149 3.845 0.304 RESID 46 (V): CA 61.358 61.358 63.192 -1.834 RESID 46 (V): CB 29.629 29.629 32.271 -2.642 RESID 46 (V): H 8.703 8.703 8.633 0.070 RESID 47 (T): N 118.278 118.278 121.319 -3.041 RESID 47 (T): HA 4.169 4.169 4.637 -0.468 RESID 47 (T): CA 59.491 59.491 61.059 -1.568 RESID 47 (T): CB 66.789 66.789 70.642 -3.853 RESID 47 (T): H 8.002 8.002 8.437 -0.435 RESID 48 (E): HA 4.462 4.462 4.472 -0.010 RESID 49 (S): N 114.478 114.478 117.530 -3.052 RESID 49 (S): HA 4.291 4.291 4.388 -0.097 RESID 49 (S): CA 51.081 51.081 58.825 -7.744 RESID 49 (S): CB 60.846 60.846 63.703 -2.857 RESID 49 (S): H 8.304 8.304 7.890 0.414 RESID 50 (D): N 118.750 118.750 121.028 -2.278 RESID 50 (D): HA 4.581 4.581 4.676 -0.095 RESID 50 (D): CA 51.426 51.426 54.059 -2.634 RESID 50 (D): CB 37.727 37.727 39.736 -2.009 RESID 50 (D): H 8.469 8.469 8.567 -0.098 RESID 51 (K): N 120.789 120.789 119.348 1.441 RESID 51 (K): HA 4.459 4.459 4.524 -0.065 RESID 51 (K): CA 52.869 52.869 55.630 -2.761 RESID 51 (K): CB 26.190 26.190 32.903 -6.713 RESID 51 (K): H 7.824 7.824 7.927 -0.103 RESID 52 (V): N 116.071 116.071 117.027 -0.956 RESID 52 (V): HA 4.303 4.303 3.280 1.023 RESID 52 (V): CA 57.941 57.941 58.089 -0.148 RESID 52 (V): CB 31.464 31.464 34.859 -3.395 RESID 52 (V): H 7.653 7.653 7.790 -0.137 RESID 53 (N): N 123.498 123.498 119.100 4.398 RESID 53 (N): HA 4.374 4.374 4.736 -0.362 RESID 53 (N): CA 52.763 52.763 52.983 -0.220 RESID 53 (N): CB 37.419 37.419 38.997 -1.578 RESID 53 (N): H 8.495 8.495 8.506 -0.011 RESID 54 (K): N 127.289 127.289 119.775 7.514 RESID 54 (K): HA 4.344 4.344 4.128 0.216 RESID 54 (K): CA 53.397 53.397 58.334 -4.937 RESID 54 (K): CB 29.422 29.422 32.477 -3.055 RESID 54 (K): H 10.155 10.155 8.551 1.604 RESID 55 (C): N 124.019 124.019 118.221 5.798 RESID 55 (C): HA 4.689 4.689 4.527 0.162 RESID 55 (C): CA 52.235 52.235 57.825 -5.590 RESID 55 (C): CB 40.134 40.134 26.752 13.382 RESID 55 (C): H 8.698 8.698 8.043 0.655 RESID 57 (P): HA 4.589 4.589 4.319 0.270 RESID 57 (P): CB 29.744 29.744 29.281 0.463 RESID 58 (A): N 123.825 123.825 121.234 2.591 RESID 58 (A): HA 4.351 4.351 3.918 0.433 RESID 58 (A): CA 49.557 49.557 53.367 -3.810 RESID 58 (A): CB 16.910 16.910 17.830 -0.920 RESID 58 (A): H 8.426 8.426 8.642 -0.216 N HA C CA CB H RESID 3 (P): ----- -0.235 ----- -11.806 -3.700 ----- RESID 4 (V): -0.186 0.128 ----- -4.196 -2.103 -0.129 RESID 5 (G): 2.473 ----- ----- -0.641 ----- 0.266 RESID 6 (N): 3.573 0.372 ----- -4.103 -1.890 0.409 RESID 7 (N): 1.620 0.539 ----- -2.247 1.319 0.197 RESID 8 (K): 1.736 -0.406 ----- -1.953 -3.323 0.789 RESID 9 (C): -7.986 -0.217 ----- -7.392 7.051 -1.578 RESID 10 (W): -6.324 0.525 ----- -4.809 -4.536 -0.013 RESID 11 (A): -3.044 0.027 ----- -2.154 -2.393 -0.277 RESID 12 (I): -2.115 -0.061 ----- -2.209 -0.836 -0.238 RESID 13 (G): -1.763 ----- ----- -3.046 ----- 0.655 RESID 14 (T): 0.635 -0.544 ----- 0.036 -2.481 0.148 RESID 15 (T): 7.752 0.442 ----- -1.122 -2.611 0.347 RESID 16 (C): -1.044 1.148 ----- -6.458 16.684 0.101 RESID 17 (S): -1.879 0.263 ----- -1.793 -0.693 1.945 RESID 18 (D): -3.793 0.404 ----- -5.838 0.525 -0.267 RESID 19 (D): 2.540 -0.043 ----- 0.394 -2.820 0.136 RESID 20 (C): 2.751 0.668 ----- -7.225 10.365 0.579 RESID 21 (D): -0.426 -0.774 ----- -3.461 -1.824 -0.154 RESID 22 (C): -2.101 0.455 ----- -10.062 7.954 -1.072 RESID 23 (C): 2.086 ----- ----- ----- ----- 2.533 RESID 24 (P): ----- -0.603 ----- -1.076 5.170 ----- RESID 25 (E): -1.775 0.219 ----- -3.940 -4.128 0.346 RESID 26 (H): 8.953 0.289 ----- -5.262 0.141 0.828 RESID 27 (H): -4.813 -0.300 ----- -1.791 -5.867 0.352 RESID 28 (C): 0.722 0.220 ----- -5.262 8.985 1.423 RESID 29 (H): 7.311 -0.036 ----- -3.079 -1.470 0.037 RESID 30 (C): 0.848 0.512 ----- -7.469 12.470 0.198 RESID 31 (P): ----- -0.008 ----- -2.075 -2.905 ----- RESID 32 (A): 3.214 -0.614 ----- -2.454 -3.748 -0.475 RESID 33 (G): -0.215 ----- ----- -2.012 ----- -0.102 RESID 34 (K): -0.686 0.020 ----- 5.078 -2.855 -0.625 RESID 35 (W): 0.555 ----- ----- ----- -1.870 -0.262 RESID 36 (L): 2.988 0.660 ----- -4.465 0.179 -0.682 RESID 37 (P): ----- -0.323 ----- -5.965 ----- ----- RESID 38 (G): 0.741 ----- ----- -3.308 ----- -0.099 RESID 39 (L): 2.133 0.132 ----- -3.232 -1.608 -0.105 RESID 40 (F): 1.066 0.006 ----- -2.769 -3.230 0.044 RESID 41 (R): -0.550 0.159 ----- -3.321 -1.836 -0.510 RESID 42 (C): 5.498 0.287 ----- -3.019 14.588 0.315 RESID 43 (T): 0.813 0.536 ----- -3.108 0.543 0.068 RESID 44 (C): -3.207 0.059 ----- -7.052 9.956 -0.397 RESID 45 (Q): -3.391 -0.139 ----- -2.248 -2.191 0.195 RESID 46 (V): -3.421 0.304 ----- -1.834 -2.642 0.070 RESID 47 (T): -3.041 -0.468 ----- -1.568 -3.853 -0.435 RESID 48 (E): ----- -0.010 ----- ----- ----- ----- RESID 49 (S): -3.052 -0.097 ----- -7.744 -2.857 0.414 RESID 50 (D): -2.278 -0.095 ----- -2.634 -2.009 -0.098 RESID 51 (K): 1.441 -0.065 ----- -2.761 -6.713 -0.103 RESID 52 (V): -0.956 1.023 ----- -0.148 -3.395 -0.137 RESID 53 (N): 4.398 -0.362 ----- -0.220 -1.578 -0.011 RESID 54 (K): 7.514 0.216 ----- -4.937 -3.055 1.604 RESID 55 (C): 5.798 0.162 ----- -5.590 13.382 0.655 RESID 57 (P): ----- 0.270 ----- ----- 0.463 ----- RESID 58 (A): 2.591 0.433 ----- -3.810 -0.920 -0.216 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 50 Average Difference: -0.432 +/- 3.608 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 58 Average Difference: -0.107 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.485 ppm Count: 51 Average Difference: 3.513 +/- 2.816 ppm DATA CS_STAT_INFO CB RMS: 5.686 ppm Count: 48 Average Difference: -0.455 +/- 5.728 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 50 Average Difference: -0.131 +/- 0.689 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 116.004 -3.321 RESID 2 (T): HA 4.483 4.483 4.713 -0.230 RESID 2 (T): H 8.031 8.031 8.249 -0.218 RESID 3 (P): HA 4.312 4.312 4.648 -0.336 RESID 3 (P): CA 51.149 51.149 62.650 -11.501 RESID 3 (P): CB 29.323 29.323 32.806 -3.483 RESID 4 (V): N 120.622 120.622 119.867 0.755 RESID 4 (V): HA 4.270 4.270 4.277 -0.007 RESID 4 (V): CA 58.505 58.505 61.915 -3.410 RESID 4 (V): CB 31.307 31.307 33.926 -2.619 RESID 4 (V): H 8.113 8.113 7.970 0.143 RESID 5 (G): N 115.132 115.132 112.626 2.506 RESID 5 (G): CA 44.133 44.133 44.664 -0.531 RESID 5 (G): H 8.736 8.736 8.591 0.145 RESID 6 (N): N 123.501 123.501 121.377 2.124 RESID 6 (N): HA 4.728 4.728 4.561 0.167 RESID 6 (N): CA 50.698 50.698 54.420 -3.722 RESID 6 (N): CB 36.797 36.797 38.905 -2.108 RESID 6 (N): H 9.148 9.148 8.949 0.199 RESID 7 (N): N 118.968 118.968 117.745 1.223 RESID 7 (N): HA 5.295 5.295 4.809 0.486 RESID 7 (N): CA 51.671 51.671 54.259 -2.588 RESID 7 (N): CB 39.601 39.601 38.541 1.060 RESID 7 (N): H 8.515 8.515 8.201 0.314 RESID 8 (K): N 123.142 123.142 122.452 0.690 RESID 8 (K): HA 3.809 3.809 4.196 -0.387 RESID 8 (K): CA 55.264 55.264 57.583 -2.319 RESID 8 (K): CB 29.383 29.383 32.692 -3.309 RESID 8 (K): H 9.294 9.294 8.382 0.912 RESID 9 (C): N 111.161 111.161 118.296 -7.135 RESID 9 (C): HA 4.070 4.070 4.344 -0.274 RESID 9 (C): CA 51.847 51.847 59.384 -7.537 RESID 9 (C): CB 32.263 32.263 25.197 7.066 RESID 9 (C): H 6.690 6.690 8.133 -1.443 RESID 10 (W): N 119.159 119.159 125.245 -6.086 RESID 10 (W): HA 4.937 4.937 4.519 0.418 RESID 10 (W): CA 53.032 53.032 57.244 -4.212 RESID 10 (W): CB 26.379 26.379 31.029 -4.650 RESID 10 (W): H 8.232 8.232 8.361 -0.129 RESID 11 (A): N 119.150 119.150 122.778 -3.628 RESID 11 (A): HA 4.352 4.352 4.396 -0.044 RESID 11 (A): CA 49.381 49.381 51.291 -1.910 RESID 11 (A): CB 17.253 17.253 19.711 -2.458 RESID 11 (A): H 8.159 8.159 8.365 -0.206 RESID 12 (I): N 121.974 121.974 123.971 -1.997 RESID 12 (I): HA 3.599 3.599 3.971 -0.372 RESID 12 (I): CA 59.657 59.657 63.086 -3.429 RESID 12 (I): CB 34.763 34.763 37.054 -2.291 RESID 12 (I): H 8.448 8.448 8.768 -0.320 RESID 13 (G): N 114.867 114.867 115.983 -1.116 RESID 13 (G): CA 41.954 41.954 45.175 -3.221 RESID 13 (G): H 9.649 9.649 9.089 0.560 RESID 14 (T): N 118.155 118.155 116.406 1.749 RESID 14 (T): HA 4.049 4.049 4.747 -0.698 RESID 14 (T): CA 61.464 61.464 60.881 0.583 RESID 14 (T): CB 67.426 67.426 69.740 -2.313 RESID 14 (T): H 8.076 8.076 7.907 0.169 RESID 15 (T): N 123.193 123.193 115.534 7.659 RESID 15 (T): HA 4.824 4.824 4.290 0.534 RESID 15 (T): CA 61.148 61.148 63.315 -2.167 RESID 15 (T): CB 66.798 66.798 69.513 -2.715 RESID 15 (T): H 8.498 8.498 8.544 -0.046 RESID 16 (C): N 119.932 119.932 117.389 2.543 RESID 16 (C): HA 5.510 5.510 4.059 1.451 RESID 16 (C): CA 50.274 50.274 56.751 -6.477 RESID 16 (C): CB 45.557 45.557 29.467 16.090 RESID 16 (C): H 8.384 8.384 8.205 0.179 RESID 17 (S): N 114.553 114.553 117.177 -2.624 RESID 17 (S): HA 4.676 4.676 4.250 0.426 RESID 17 (S): CA 56.391 56.391 58.430 -2.039 RESID 17 (S): CB 62.251 62.251 63.447 -1.196 RESID 17 (S): H 9.853 9.853 8.601 1.252 RESID 18 (D): N 119.019 119.019 121.279 -2.260 RESID 18 (D): HA 4.630 4.630 4.215 0.415 RESID 18 (D): CA 50.649 50.649 56.235 -5.586 RESID 18 (D): CB 41.339 41.339 40.180 1.159 RESID 18 (D): H 7.767 7.767 8.048 -0.281 RESID 19 (D): N 121.627 121.627 120.676 0.951 RESID 19 (D): HA 4.246 4.246 4.270 -0.024 RESID 19 (D): CA 55.706 55.706 54.908 0.798 RESID 19 (D): CB 37.099 37.099 39.657 -2.558 RESID 19 (D): H 8.916 8.916 8.523 0.393 RESID 20 (C): N 117.427 117.427 116.190 1.237 RESID 20 (C): HA 4.689 4.689 4.029 0.660 RESID 20 (C): CA 52.798 52.798 60.151 -7.353 RESID 20 (C): CB 36.331 36.331 25.724 10.607 RESID 20 (C): H 9.308 9.308 8.787 0.521 RESID 21 (D): N 120.031 120.031 120.553 -0.522 RESID 21 (D): HA 3.728 3.728 4.440 -0.712 RESID 21 (D): CA 53.926 53.926 56.931 -3.005 RESID 21 (D): CB 39.032 39.032 40.798 -1.766 RESID 21 (D): H 7.897 7.897 8.443 -0.546 RESID 22 (C): N 112.949 112.949 116.213 -3.264 RESID 22 (C): HA 5.274 5.274 4.589 0.685 RESID 22 (C): CA 48.641 48.641 58.990 -10.349 RESID 22 (C): CB 36.172 36.172 27.849 8.323 RESID 22 (C): H 7.120 7.120 8.103 -0.983 RESID 23 (C): N 124.612 124.612 123.484 1.128 RESID 23 (C): H 11.256 11.256 8.819 2.437 RESID 24 (P): HA 4.046 4.046 4.602 -0.556 RESID 24 (P): CA 63.522 63.522 64.748 -1.226 RESID 24 (P): CB 37.298 37.298 32.248 5.050 RESID 25 (E): N 114.549 114.549 116.702 -2.153 RESID 25 (E): HA 4.355 4.355 4.546 -0.191 RESID 25 (E): CA 54.444 54.444 56.028 -1.584 RESID 25 (E): CB 25.751 25.751 29.865 -4.114 RESID 25 (E): H 9.041 9.041 8.769 0.272 RESID 26 (H): N 123.352 123.352 117.202 6.150 RESID 26 (H): HA 5.408 5.408 5.333 0.075 RESID 26 (H): CA 50.399 50.399 55.643 -5.244 RESID 26 (H): CB 33.143 33.143 33.027 0.116 RESID 26 (H): H 8.118 8.118 7.600 0.518 RESID 27 (H): N 112.923 112.923 116.732 -3.809 RESID 27 (H): HA 4.644 4.644 5.002 -0.358 RESID 27 (H): CA 52.622 52.622 55.499 -2.877 RESID 27 (H): CB 28.231 28.231 34.338 -6.107 RESID 27 (H): H 9.365 9.365 9.255 0.110 RESID 28 (C): N 121.103 121.103 120.703 0.400 RESID 28 (C): HA 4.803 4.803 5.068 -0.265 RESID 28 (C): CA 52.733 52.733 58.266 -5.533 RESID 28 (C): CB 34.784 34.784 27.163 7.622 RESID 28 (C): H 9.499 9.499 8.587 0.912 RESID 29 (H): N 132.381 132.381 124.952 7.429 RESID 29 (H): HA 4.524 4.524 4.636 -0.112 RESID 29 (H): CA 53.855 53.855 57.154 -3.299 RESID 29 (H): CB 28.973 28.973 30.585 -1.612 RESID 29 (H): H 8.938 8.938 9.147 -0.209 RESID 30 (C): N 127.165 127.165 126.037 1.128 RESID 30 (C): HA 5.146 5.146 4.721 0.425 RESID 30 (C): CA 48.824 48.824 56.356 -7.532 RESID 30 (C): CB 41.470 41.470 30.042 11.428 RESID 30 (C): H 8.400 8.400 8.613 -0.213 RESID 31 (P): HA 4.276 4.276 4.362 -0.086 RESID 31 (P): CA 60.702 60.702 62.909 -2.207 RESID 31 (P): CB 29.441 29.441 32.573 -3.132 RESID 32 (A): N 122.630 122.630 121.328 1.302 RESID 32 (A): HA 4.430 4.430 4.552 -0.122 RESID 32 (A): CA 49.453 49.453 51.347 -1.894 RESID 32 (A): CB 16.936 16.936 20.724 -3.788 RESID 32 (A): H 8.367 8.367 8.098 0.269 RESID 33 (G): N 107.375 107.375 107.817 -0.442 RESID 33 (G): CA 42.443 42.443 44.756 -2.313 RESID 33 (G): H 8.097 8.097 8.306 -0.209 RESID 34 (K): N 119.653 119.653 119.857 -0.204 RESID 34 (K): HA 4.314 4.314 4.135 0.179 RESID 34 (K): CA 61.156 61.156 56.816 4.340 RESID 34 (K): CB 30.378 30.378 32.874 -2.496 RESID 34 (K): H 7.852 7.852 8.206 -0.354 RESID 35 (W): N 122.428 122.428 120.814 1.614 RESID 35 (W): CB 27.248 27.248 29.397 -2.149 RESID 35 (W): H 8.130 8.130 8.252 -0.121 RESID 36 (L): N 125.209 125.209 122.759 2.450 RESID 36 (L): HA 4.549 4.549 3.452 1.097 RESID 36 (L): CA 50.156 50.156 54.212 -4.056 RESID 36 (L): CB 40.225 40.225 41.193 -0.968 RESID 36 (L): H 7.460 7.460 7.152 0.308 RESID 37 (P): HA 4.301 4.301 4.360 -0.059 RESID 37 (P): CA 56.645 56.645 62.610 -5.965 RESID 38 (G): N 109.686 109.686 108.021 1.665 RESID 38 (G): CA 42.884 42.884 45.171 -2.287 RESID 38 (G): H 8.480 8.480 8.382 0.098 RESID 39 (L): N 121.083 121.083 119.070 2.013 RESID 39 (L): HA 4.360 4.360 4.006 0.354 RESID 39 (L): CA 52.798 52.798 55.233 -2.435 RESID 39 (L): CB 40.369 40.369 41.799 -1.430 RESID 39 (L): H 7.847 7.847 7.706 0.141 RESID 40 (F): N 118.886 118.886 124.434 -5.548 RESID 40 (F): HA 4.574 4.574 4.578 -0.004 RESID 40 (F): CA 54.489 54.489 57.327 -2.838 RESID 40 (F): CB 37.271 37.271 40.090 -2.819 RESID 40 (F): H 7.868 7.868 8.179 -0.311 RESID 41 (R): N 121.171 121.171 121.056 0.115 RESID 41 (R): HA 4.416 4.416 4.212 0.204 RESID 41 (R): CA 52.974 52.974 56.126 -3.152 RESID 41 (R): CB 29.148 29.148 30.334 -1.186 RESID 41 (R): H 7.888 7.888 8.569 -0.681 RESID 42 (C): N 123.035 123.035 118.857 4.178 RESID 42 (C): HA 5.446 5.446 5.241 0.205 RESID 42 (C): CA 53.979 53.979 58.122 -4.143 RESID 42 (C): CB 45.543 45.543 28.218 17.325 RESID 42 (C): H 8.731 8.731 8.318 0.413 RESID 43 (T): N 111.223 111.223 116.056 -4.833 RESID 43 (T): HA 5.402 5.402 4.875 0.527 RESID 43 (T): CA 57.581 57.581 60.701 -3.120 RESID 43 (T): CB 71.715 71.715 71.670 0.045 RESID 43 (T): H 8.659 8.659 8.608 0.051 RESID 44 (C): N 120.754 120.754 124.240 -3.486 RESID 44 (C): HA 5.329 5.329 5.248 0.081 RESID 44 (C): CA 52.398 52.398 59.955 -7.557 RESID 44 (C): CB 36.766 36.766 26.291 10.475 RESID 44 (C): H 8.404 8.404 8.888 -0.484 RESID 45 (Q): N 121.589 121.589 126.486 -4.897 RESID 45 (Q): HA 4.695 4.695 4.830 -0.135 RESID 45 (Q): CA 51.495 51.495 53.692 -2.197 RESID 45 (Q): CB 31.136 31.136 32.132 -0.996 RESID 45 (Q): H 9.247 9.247 8.844 0.403 RESID 46 (V): N 119.594 119.594 120.864 -1.270 RESID 46 (V): HA 4.149 4.149 3.429 0.720 RESID 46 (V): CA 61.358 61.358 62.772 -1.414 RESID 46 (V): CB 29.629 29.629 31.926 -2.297 RESID 46 (V): H 8.703 8.703 8.384 0.319 RESID 47 (T): N 118.278 118.278 120.446 -2.168 RESID 47 (T): HA 4.169 4.169 4.512 -0.343 RESID 47 (T): CA 59.491 59.491 61.560 -2.069 RESID 47 (T): CB 66.789 66.789 68.863 -2.074 RESID 47 (T): H 8.002 8.002 8.165 -0.163 RESID 48 (E): HA 4.462 4.462 4.127 0.335 RESID 49 (S): N 114.478 114.478 115.826 -1.348 RESID 49 (S): HA 4.291 4.291 4.470 -0.179 RESID 49 (S): CA 51.081 51.081 57.875 -6.794 RESID 49 (S): CB 60.846 60.846 63.664 -2.818 RESID 49 (S): H 8.304 8.304 8.049 0.255 RESID 50 (D): N 118.750 118.750 121.242 -2.492 RESID 50 (D): HA 4.581 4.581 4.727 -0.146 RESID 50 (D): CA 51.426 51.426 54.034 -2.608 RESID 50 (D): CB 37.727 37.727 40.226 -2.499 RESID 50 (D): H 8.469 8.469 8.544 -0.075 RESID 51 (K): N 120.789 120.789 120.909 -0.120 RESID 51 (K): HA 4.459 4.459 4.550 -0.091 RESID 51 (K): CA 52.869 52.869 55.535 -2.666 RESID 51 (K): CB 26.190 26.190 33.367 -7.177 RESID 51 (K): H 7.824 7.824 7.476 0.348 RESID 52 (V): N 116.071 116.071 118.030 -1.959 RESID 52 (V): HA 4.303 4.303 4.305 -0.002 RESID 52 (V): CA 57.941 57.941 59.688 -1.747 RESID 52 (V): CB 31.464 31.464 35.109 -3.645 RESID 52 (V): H 7.653 7.653 8.096 -0.443 RESID 53 (N): N 123.498 123.498 120.586 2.912 RESID 53 (N): HA 4.374 4.374 4.691 -0.318 RESID 53 (N): CA 52.763 52.763 53.439 -0.676 RESID 53 (N): CB 37.419 37.419 38.861 -1.442 RESID 53 (N): H 8.495 8.495 8.732 -0.237 RESID 54 (K): N 127.289 127.289 119.912 7.377 RESID 54 (K): HA 4.344 4.344 4.134 0.210 RESID 54 (K): CA 53.397 53.397 58.215 -4.818 RESID 54 (K): CB 29.422 29.422 32.447 -3.025 RESID 54 (K): H 10.155 10.155 8.410 1.745 RESID 55 (C): N 124.019 124.019 117.824 6.195 RESID 55 (C): HA 4.689 4.689 4.531 0.158 RESID 55 (C): CA 52.235 52.235 57.983 -5.748 RESID 55 (C): CB 40.134 40.134 26.845 13.289 RESID 55 (C): H 8.698 8.698 7.992 0.706 RESID 57 (P): HA 4.589 4.589 4.403 0.186 RESID 57 (P): CB 29.744 29.744 32.337 -2.593 RESID 58 (A): N 123.825 123.825 118.866 4.959 RESID 58 (A): HA 4.351 4.351 4.550 -0.199 RESID 58 (A): CA 49.557 49.557 51.296 -1.739 RESID 58 (A): CB 16.910 16.910 20.620 -3.711 RESID 58 (A): H 8.426 8.426 8.048 0.378 N HA C CA CB H RESID 3 (P): ----- -0.336 ----- -11.501 -3.483 ----- RESID 4 (V): 0.755 -0.007 ----- -3.410 -2.619 0.143 RESID 5 (G): 2.506 ----- ----- -0.531 ----- 0.145 RESID 6 (N): 2.124 0.167 ----- -3.722 -2.108 0.199 RESID 7 (N): 1.223 0.486 ----- -2.588 1.060 0.314 RESID 8 (K): 0.690 -0.387 ----- -2.319 -3.309 0.912 RESID 9 (C): -7.135 -0.274 ----- -7.537 7.066 -1.443 RESID 10 (W): -6.086 0.418 ----- -4.212 -4.650 -0.129 RESID 11 (A): -3.628 -0.044 ----- -1.910 -2.458 -0.206 RESID 12 (I): -1.997 -0.372 ----- -3.429 -2.291 -0.320 RESID 13 (G): -1.116 ----- ----- -3.221 ----- 0.560 RESID 14 (T): 1.749 -0.698 ----- 0.583 -2.313 0.169 RESID 15 (T): 7.659 0.534 ----- -2.167 -2.715 -0.046 RESID 16 (C): 2.543 1.451 ----- -6.477 16.090 0.179 RESID 17 (S): -2.624 0.426 ----- -2.039 -1.196 1.252 RESID 18 (D): -2.260 0.415 ----- -5.586 1.159 -0.281 RESID 19 (D): 0.951 -0.024 ----- 0.798 -2.558 0.393 RESID 20 (C): 1.237 0.660 ----- -7.353 10.607 0.521 RESID 21 (D): -0.522 -0.712 ----- -3.005 -1.766 -0.546 RESID 22 (C): -3.264 0.685 ----- -10.349 8.323 -0.983 RESID 23 (C): 1.128 ----- ----- ----- ----- 2.437 RESID 24 (P): ----- -0.556 ----- -1.226 5.050 ----- RESID 25 (E): -2.153 -0.191 ----- -1.584 -4.114 0.272 RESID 26 (H): 6.150 0.075 ----- -5.244 0.116 0.518 RESID 27 (H): -3.809 -0.358 ----- -2.877 -6.107 0.110 RESID 28 (C): 0.400 -0.265 ----- -5.533 7.622 0.912 RESID 29 (H): 7.429 -0.112 ----- -3.299 -1.612 -0.209 RESID 30 (C): 1.128 0.425 ----- -7.532 11.428 -0.213 RESID 31 (P): ----- -0.086 ----- -2.207 -3.132 ----- RESID 32 (A): 1.302 -0.122 ----- -1.894 -3.788 0.269 RESID 33 (G): -0.442 ----- ----- -2.313 ----- -0.209 RESID 34 (K): -0.204 0.179 ----- 4.340 -2.496 -0.354 RESID 35 (W): 1.614 ----- ----- ----- -2.149 -0.121 RESID 36 (L): 2.450 1.097 ----- -4.056 -0.968 0.308 RESID 37 (P): ----- -0.059 ----- -5.965 ----- ----- RESID 38 (G): 1.665 ----- ----- -2.287 ----- 0.098 RESID 39 (L): 2.013 0.354 ----- -2.435 -1.430 0.141 RESID 40 (F): -5.548 -0.004 ----- -2.838 -2.819 -0.311 RESID 41 (R): 0.115 0.204 ----- -3.152 -1.186 -0.681 RESID 42 (C): 4.178 0.205 ----- -4.143 17.325 0.413 RESID 43 (T): -4.833 0.527 ----- -3.120 0.045 0.051 RESID 44 (C): -3.486 0.081 ----- -7.557 10.475 -0.484 RESID 45 (Q): -4.897 -0.135 ----- -2.197 -0.996 0.403 RESID 46 (V): -1.270 0.720 ----- -1.414 -2.297 0.319 RESID 47 (T): -2.168 -0.343 ----- -2.069 -2.074 -0.163 RESID 48 (E): ----- 0.335 ----- ----- ----- ----- RESID 49 (S): -1.348 -0.179 ----- -6.794 -2.818 0.255 RESID 50 (D): -2.492 -0.146 ----- -2.608 -2.499 -0.075 RESID 51 (K): -0.120 -0.091 ----- -2.666 -7.177 0.348 RESID 52 (V): -1.959 -0.002 ----- -1.747 -3.645 -0.443 RESID 53 (N): 2.912 -0.318 ----- -0.676 -1.442 -0.237 RESID 54 (K): 7.377 0.210 ----- -4.818 -3.025 1.745 RESID 55 (C): 6.195 0.158 ----- -5.748 13.289 0.706 RESID 57 (P): ----- 0.186 ----- ----- -2.593 ----- RESID 58 (A): 4.959 -0.199 ----- -1.739 -3.711 0.378 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 50 Average Difference: -0.115 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 58 Average Difference: -0.092 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.413 ppm Count: 51 Average Difference: 3.478 +/- 2.744 ppm DATA CS_STAT_INFO CB RMS: 5.792 ppm Count: 48 Average Difference: -0.336 +/- 5.844 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 50 Average Difference: -0.136 +/- 0.624 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 114.282 -1.599 RESID 2 (T): HA 4.483 4.483 4.296 0.187 RESID 2 (T): H 8.031 8.031 8.094 -0.063 RESID 3 (P): HA 4.312 4.312 4.569 -0.257 RESID 3 (P): CA 51.149 51.149 62.691 -11.541 RESID 3 (P): CB 29.323 29.323 32.345 -3.022 RESID 4 (V): N 120.622 120.622 120.159 0.463 RESID 4 (V): HA 4.270 4.270 4.099 0.171 RESID 4 (V): CA 58.505 58.505 63.168 -4.663 RESID 4 (V): CB 31.307 31.307 32.196 -0.888 RESID 4 (V): H 8.113 8.113 8.419 -0.306 RESID 5 (G): N 115.132 115.132 112.588 2.544 RESID 5 (G): CA 44.133 44.133 44.882 -0.749 RESID 5 (G): H 8.736 8.736 8.236 0.500 RESID 6 (N): N 123.501 123.501 120.538 2.963 RESID 6 (N): HA 4.728 4.728 4.692 0.036 RESID 6 (N): CA 50.698 50.698 54.050 -3.352 RESID 6 (N): CB 36.797 36.797 39.346 -2.549 RESID 6 (N): H 9.148 9.148 8.909 0.239 RESID 7 (N): N 118.968 118.968 118.219 0.749 RESID 7 (N): HA 5.295 5.295 4.751 0.544 RESID 7 (N): CA 51.671 51.671 54.475 -2.804 RESID 7 (N): CB 39.601 39.601 38.427 1.174 RESID 7 (N): H 8.515 8.515 8.283 0.232 RESID 8 (K): N 123.142 123.142 122.275 0.867 RESID 8 (K): HA 3.809 3.809 4.398 -0.589 RESID 8 (K): CA 55.264 55.264 55.746 -0.482 RESID 8 (K): CB 29.383 29.383 32.894 -3.511 RESID 8 (K): H 9.294 9.294 8.380 0.914 RESID 9 (C): N 111.161 111.161 119.223 -8.062 RESID 9 (C): HA 4.070 4.070 4.277 -0.207 RESID 9 (C): CA 51.847 51.847 59.478 -7.631 RESID 9 (C): CB 32.263 32.263 25.208 7.055 RESID 9 (C): H 6.690 6.690 8.008 -1.318 RESID 10 (W): N 119.159 119.159 125.167 -6.008 RESID 10 (W): HA 4.937 4.937 4.520 0.417 RESID 10 (W): CA 53.032 53.032 57.013 -3.981 RESID 10 (W): CB 26.379 26.379 31.353 -4.974 RESID 10 (W): H 8.232 8.232 7.826 0.406 RESID 11 (A): N 119.150 119.150 122.356 -3.206 RESID 11 (A): HA 4.352 4.352 4.352 -0.000 RESID 11 (A): CA 49.381 49.381 51.341 -1.960 RESID 11 (A): CB 17.253 17.253 19.533 -2.280 RESID 11 (A): H 8.159 8.159 8.262 -0.103 RESID 12 (I): N 121.974 121.974 124.190 -2.216 RESID 12 (I): HA 3.599 3.599 3.922 -0.323 RESID 12 (I): CA 59.657 59.657 63.094 -3.437 RESID 12 (I): CB 34.763 34.763 36.926 -2.163 RESID 12 (I): H 8.448 8.448 8.797 -0.349 RESID 13 (G): N 114.867 114.867 115.732 -0.865 RESID 13 (G): CA 41.954 41.954 44.829 -2.875 RESID 13 (G): H 9.649 9.649 8.962 0.687 RESID 14 (T): N 118.155 118.155 116.167 1.988 RESID 14 (T): HA 4.049 4.049 4.767 -0.718 RESID 14 (T): CA 61.464 61.464 61.146 0.318 RESID 14 (T): CB 67.426 67.426 70.605 -3.179 RESID 14 (T): H 8.076 8.076 8.000 0.076 RESID 15 (T): N 123.193 123.193 115.585 7.608 RESID 15 (T): HA 4.824 4.824 4.569 0.255 RESID 15 (T): CA 61.148 61.148 63.192 -2.044 RESID 15 (T): CB 66.798 66.798 69.903 -3.105 RESID 15 (T): H 8.498 8.498 8.388 0.110 RESID 16 (C): N 119.932 119.932 121.439 -1.507 RESID 16 (C): HA 5.510 5.510 4.439 1.071 RESID 16 (C): CA 50.274 50.274 58.733 -8.459 RESID 16 (C): CB 45.557 45.557 27.914 17.643 RESID 16 (C): H 8.384 8.384 8.588 -0.204 RESID 17 (S): N 114.553 114.553 117.826 -3.273 RESID 17 (S): HA 4.676 4.676 4.388 0.288 RESID 17 (S): CA 56.391 56.391 58.363 -1.972 RESID 17 (S): CB 62.251 62.251 62.679 -0.428 RESID 17 (S): H 9.853 9.853 8.074 1.779 RESID 18 (D): N 119.019 119.019 122.001 -2.982 RESID 18 (D): HA 4.630 4.630 4.218 0.412 RESID 18 (D): CA 50.649 50.649 56.328 -5.678 RESID 18 (D): CB 41.339 41.339 40.939 0.400 RESID 18 (D): H 7.767 7.767 7.814 -0.047 RESID 19 (D): N 121.627 121.627 118.010 3.617 RESID 19 (D): HA 4.246 4.246 4.242 0.004 RESID 19 (D): CA 55.706 55.706 55.451 0.255 RESID 19 (D): CB 37.099 37.099 39.646 -2.547 RESID 19 (D): H 8.916 8.916 8.745 0.171 RESID 20 (C): N 117.427 117.427 114.027 3.400 RESID 20 (C): HA 4.689 4.689 4.015 0.674 RESID 20 (C): CA 52.798 52.798 59.747 -6.949 RESID 20 (C): CB 36.331 36.331 25.922 10.409 RESID 20 (C): H 9.308 9.308 8.853 0.455 RESID 21 (D): N 120.031 120.031 119.422 0.609 RESID 21 (D): HA 3.728 3.728 4.428 -0.700 RESID 21 (D): CA 53.926 53.926 56.511 -2.585 RESID 21 (D): CB 39.032 39.032 40.625 -1.593 RESID 21 (D): H 7.897 7.897 8.153 -0.256 RESID 22 (C): N 112.949 112.949 114.517 -1.568 RESID 22 (C): HA 5.274 5.274 4.715 0.559 RESID 22 (C): CA 48.641 48.641 58.489 -9.848 RESID 22 (C): CB 36.172 36.172 28.601 7.571 RESID 22 (C): H 7.120 7.120 7.858 -0.738 RESID 23 (C): N 124.612 124.612 124.266 0.346 RESID 23 (C): H 11.256 11.256 8.786 2.470 RESID 24 (P): HA 4.046 4.046 4.320 -0.274 RESID 24 (P): CA 63.522 63.522 64.982 -1.460 RESID 24 (P): CB 37.298 37.298 32.083 5.215 RESID 25 (E): N 114.549 114.549 114.841 -0.292 RESID 25 (E): HA 4.355 4.355 4.408 -0.053 RESID 25 (E): CA 54.444 54.444 55.394 -0.950 RESID 25 (E): CB 25.751 25.751 28.896 -3.145 RESID 25 (E): H 9.041 9.041 8.811 0.230 RESID 26 (H): N 123.352 123.352 117.706 5.646 RESID 26 (H): HA 5.408 5.408 5.325 0.083 RESID 26 (H): CA 50.399 50.399 55.061 -4.662 RESID 26 (H): CB 33.143 33.143 34.063 -0.920 RESID 26 (H): H 8.118 8.118 7.597 0.521 RESID 27 (H): N 112.923 112.923 114.829 -1.906 RESID 27 (H): HA 4.644 4.644 4.924 -0.280 RESID 27 (H): CA 52.622 52.622 54.661 -2.039 RESID 27 (H): CB 28.231 28.231 31.914 -3.683 RESID 27 (H): H 9.365 9.365 9.393 -0.028 RESID 28 (C): N 121.103 121.103 120.995 0.108 RESID 28 (C): HA 4.803 4.803 4.907 -0.104 RESID 28 (C): CA 52.733 52.733 58.690 -5.957 RESID 28 (C): CB 34.784 34.784 25.856 8.928 RESID 28 (C): H 9.499 9.499 8.945 0.554 RESID 29 (H): N 132.381 132.381 123.981 8.400 RESID 29 (H): HA 4.524 4.524 4.327 0.197 RESID 29 (H): CA 53.855 53.855 55.728 -1.873 RESID 29 (H): CB 28.973 28.973 31.025 -2.052 RESID 29 (H): H 8.938 8.938 9.110 -0.172 RESID 30 (C): N 127.165 127.165 127.819 -0.654 RESID 30 (C): HA 5.146 5.146 4.866 0.280 RESID 30 (C): CA 48.824 48.824 56.075 -7.251 RESID 30 (C): CB 41.470 41.470 25.614 15.856 RESID 30 (C): H 8.400 8.400 8.825 -0.425 RESID 31 (P): HA 4.276 4.276 4.161 0.115 RESID 31 (P): CA 60.702 60.702 62.423 -1.721 RESID 31 (P): CB 29.441 29.441 32.128 -2.687 RESID 32 (A): N 122.630 122.630 120.049 2.581 RESID 32 (A): HA 4.430 4.430 3.184 1.246 RESID 32 (A): CA 49.453 49.453 50.769 -1.316 RESID 32 (A): CB 16.936 16.936 20.314 -3.378 RESID 32 (A): H 8.367 8.367 7.749 0.618 RESID 33 (G): N 107.375 107.375 107.427 -0.052 RESID 33 (G): CA 42.443 42.443 44.447 -2.003 RESID 33 (G): H 8.097 8.097 8.217 -0.120 RESID 34 (K): N 119.653 119.653 124.708 -5.055 RESID 34 (K): HA 4.314 4.314 4.059 0.255 RESID 34 (K): CA 61.156 61.156 56.611 4.545 RESID 34 (K): CB 30.378 30.378 33.211 -2.833 RESID 34 (K): H 7.852 7.852 8.656 -0.804 RESID 35 (W): N 122.428 122.428 122.652 -0.224 RESID 35 (W): CB 27.248 27.248 28.978 -1.730 RESID 35 (W): H 8.130 8.130 8.405 -0.275 RESID 36 (L): N 125.209 125.209 122.819 2.390 RESID 36 (L): HA 4.549 4.549 3.881 0.668 RESID 36 (L): CA 50.156 50.156 54.611 -4.455 RESID 36 (L): CB 40.225 40.225 41.014 -0.789 RESID 36 (L): H 7.460 7.460 8.086 -0.626 RESID 37 (P): HA 4.301 4.301 4.843 -0.542 RESID 37 (P): CA 56.645 56.645 63.489 -6.844 RESID 38 (G): N 109.686 109.686 111.840 -2.154 RESID 38 (G): CA 42.884 42.884 45.162 -2.278 RESID 38 (G): H 8.480 8.480 8.411 0.069 RESID 39 (L): N 121.083 121.083 118.226 2.857 RESID 39 (L): HA 4.360 4.360 4.315 0.045 RESID 39 (L): CA 52.798 52.798 55.713 -2.915 RESID 39 (L): CB 40.369 40.369 41.849 -1.480 RESID 39 (L): H 7.847 7.847 7.397 0.450 RESID 40 (F): N 118.886 118.886 117.919 0.967 RESID 40 (F): HA 4.574 4.574 4.310 0.264 RESID 40 (F): CA 54.489 54.489 56.856 -2.367 RESID 40 (F): CB 37.271 37.271 39.401 -2.130 RESID 40 (F): H 7.868 7.868 7.350 0.518 RESID 41 (R): N 121.171 121.171 122.015 -0.844 RESID 41 (R): HA 4.416 4.416 4.612 -0.196 RESID 41 (R): CA 52.974 52.974 54.731 -1.757 RESID 41 (R): CB 29.148 29.148 31.468 -2.320 RESID 41 (R): H 7.888 7.888 8.361 -0.473 RESID 42 (C): N 123.035 123.035 117.804 5.231 RESID 42 (C): HA 5.446 5.446 5.426 0.020 RESID 42 (C): CA 53.979 53.979 57.378 -3.399 RESID 42 (C): CB 45.543 45.543 30.526 15.017 RESID 42 (C): H 8.731 8.731 8.510 0.221 RESID 43 (T): N 111.223 111.223 112.321 -1.098 RESID 43 (T): HA 5.402 5.402 4.949 0.453 RESID 43 (T): CA 57.581 57.581 59.972 -2.391 RESID 43 (T): CB 71.715 71.715 71.027 0.688 RESID 43 (T): H 8.659 8.659 8.769 -0.110 RESID 44 (C): N 120.754 120.754 123.777 -3.023 RESID 44 (C): HA 5.329 5.329 5.347 -0.018 RESID 44 (C): CA 52.398 52.398 59.616 -7.218 RESID 44 (C): CB 36.766 36.766 26.747 10.019 RESID 44 (C): H 8.404 8.404 8.897 -0.493 RESID 45 (Q): N 121.589 121.589 124.681 -3.092 RESID 45 (Q): HA 4.695 4.695 5.003 -0.308 RESID 45 (Q): CA 51.495 51.495 53.490 -1.996 RESID 45 (Q): CB 31.136 31.136 32.978 -1.842 RESID 45 (Q): H 9.247 9.247 9.335 -0.088 RESID 46 (V): N 119.594 119.594 120.230 -0.636 RESID 46 (V): HA 4.149 4.149 2.650 1.499 RESID 46 (V): CA 61.358 61.358 63.025 -1.667 RESID 46 (V): CB 29.629 29.629 31.559 -1.930 RESID 46 (V): H 8.703 8.703 8.491 0.212 RESID 47 (T): N 118.278 118.278 119.225 -0.947 RESID 47 (T): HA 4.169 4.169 4.302 -0.133 RESID 47 (T): CA 59.491 59.491 60.995 -1.504 RESID 47 (T): CB 66.789 66.789 70.837 -4.048 RESID 47 (T): H 8.002 8.002 8.275 -0.273 RESID 48 (E): HA 4.462 4.462 4.394 0.068 RESID 49 (S): N 114.478 114.478 115.799 -1.321 RESID 49 (S): HA 4.291 4.291 4.395 -0.104 RESID 49 (S): CA 51.081 51.081 57.873 -6.792 RESID 49 (S): CB 60.846 60.846 63.863 -3.017 RESID 49 (S): H 8.304 8.304 7.716 0.588 RESID 50 (D): N 118.750 118.750 119.563 -0.813 RESID 50 (D): HA 4.581 4.581 4.649 -0.068 RESID 50 (D): CA 51.426 51.426 54.567 -3.141 RESID 50 (D): CB 37.727 37.727 40.922 -3.195 RESID 50 (D): H 8.469 8.469 8.617 -0.148 RESID 51 (K): N 120.789 120.789 119.091 1.698 RESID 51 (K): HA 4.459 4.459 4.446 0.013 RESID 51 (K): CA 52.869 52.869 55.503 -2.634 RESID 51 (K): CB 26.190 26.190 32.466 -6.276 RESID 51 (K): H 7.824 7.824 7.908 -0.084 RESID 52 (V): N 116.071 116.071 115.685 0.386 RESID 52 (V): HA 4.303 4.303 3.877 0.426 RESID 52 (V): CA 57.941 57.941 61.387 -3.446 RESID 52 (V): CB 31.464 31.464 32.569 -1.105 RESID 52 (V): H 7.653 7.653 7.216 0.437 RESID 53 (N): N 123.498 123.498 118.942 4.556 RESID 53 (N): HA 4.374 4.374 4.618 -0.244 RESID 53 (N): CA 52.763 52.763 53.617 -0.854 RESID 53 (N): CB 37.419 37.419 38.453 -1.034 RESID 53 (N): H 8.495 8.495 8.184 0.311 RESID 54 (K): N 127.289 127.289 122.696 4.593 RESID 54 (K): HA 4.344 4.344 4.092 0.252 RESID 54 (K): CA 53.397 53.397 57.882 -4.484 RESID 54 (K): CB 29.422 29.422 32.278 -2.856 RESID 54 (K): H 10.155 10.155 8.508 1.647 RESID 55 (C): N 124.019 124.019 120.178 3.841 RESID 55 (C): HA 4.689 4.689 4.359 0.330 RESID 55 (C): CA 52.235 52.235 58.059 -5.824 RESID 55 (C): CB 40.134 40.134 26.810 13.324 RESID 55 (C): H 8.698 8.698 7.780 0.918 RESID 57 (P): HA 4.589 4.589 4.357 0.232 RESID 57 (P): CB 29.744 29.744 32.123 -2.379 RESID 58 (A): N 123.825 123.825 121.535 2.290 RESID 58 (A): HA 4.351 4.351 4.598 -0.247 RESID 58 (A): CA 49.557 49.557 51.706 -2.150 RESID 58 (A): CB 16.910 16.910 19.498 -2.588 RESID 58 (A): H 8.426 8.426 8.308 0.118 N HA C CA CB H RESID 3 (P): ----- -0.257 ----- -11.541 -3.022 ----- RESID 4 (V): 0.463 0.171 ----- -4.663 -0.888 -0.306 RESID 5 (G): 2.544 ----- ----- -0.749 ----- 0.500 RESID 6 (N): 2.963 0.036 ----- -3.352 -2.549 0.239 RESID 7 (N): 0.749 0.544 ----- -2.804 1.174 0.232 RESID 8 (K): 0.867 -0.589 ----- -0.482 -3.511 0.914 RESID 9 (C): -8.062 -0.207 ----- -7.631 7.055 -1.318 RESID 10 (W): -6.008 0.417 ----- -3.981 -4.974 0.406 RESID 11 (A): -3.206 -0.000 ----- -1.960 -2.280 -0.103 RESID 12 (I): -2.216 -0.323 ----- -3.437 -2.163 -0.349 RESID 13 (G): -0.865 ----- ----- -2.875 ----- 0.687 RESID 14 (T): 1.988 -0.718 ----- 0.318 -3.179 0.076 RESID 15 (T): 7.608 0.255 ----- -2.044 -3.105 0.110 RESID 16 (C): -1.507 1.071 ----- -8.459 17.643 -0.204 RESID 17 (S): -3.273 0.288 ----- -1.972 -0.428 1.779 RESID 18 (D): -2.982 0.412 ----- -5.678 0.400 -0.047 RESID 19 (D): 3.617 0.004 ----- 0.255 -2.547 0.171 RESID 20 (C): 3.400 0.674 ----- -6.949 10.409 0.455 RESID 21 (D): 0.609 -0.700 ----- -2.585 -1.593 -0.256 RESID 22 (C): -1.568 0.559 ----- -9.848 7.571 -0.738 RESID 23 (C): 0.346 ----- ----- ----- ----- 2.470 RESID 24 (P): ----- -0.274 ----- -1.460 5.215 ----- RESID 25 (E): -0.292 -0.053 ----- -0.950 -3.145 0.230 RESID 26 (H): 5.646 0.083 ----- -4.662 -0.920 0.521 RESID 27 (H): -1.906 -0.280 ----- -2.039 -3.683 -0.028 RESID 28 (C): 0.108 -0.104 ----- -5.957 8.928 0.554 RESID 29 (H): 8.400 0.197 ----- -1.873 -2.052 -0.172 RESID 30 (C): -0.654 0.280 ----- -7.251 15.856 -0.425 RESID 31 (P): ----- 0.115 ----- -1.721 -2.687 ----- RESID 32 (A): 2.581 1.246 ----- -1.316 -3.378 0.618 RESID 33 (G): -0.052 ----- ----- -2.003 ----- -0.120 RESID 34 (K): -5.055 0.255 ----- 4.545 -2.833 -0.804 RESID 35 (W): -0.224 ----- ----- ----- -1.730 -0.275 RESID 36 (L): 2.390 0.668 ----- -4.455 -0.789 -0.626 RESID 37 (P): ----- -0.542 ----- -6.844 ----- ----- RESID 38 (G): -2.154 ----- ----- -2.278 ----- 0.069 RESID 39 (L): 2.857 0.045 ----- -2.915 -1.480 0.450 RESID 40 (F): 0.967 0.264 ----- -2.367 -2.130 0.518 RESID 41 (R): -0.844 -0.196 ----- -1.757 -2.320 -0.473 RESID 42 (C): 5.231 0.020 ----- -3.399 15.017 0.221 RESID 43 (T): -1.098 0.453 ----- -2.391 0.688 -0.110 RESID 44 (C): -3.023 -0.018 ----- -7.218 10.019 -0.493 RESID 45 (Q): -3.092 -0.308 ----- -1.996 -1.842 -0.088 RESID 46 (V): -0.636 1.499 ----- -1.667 -1.930 0.212 RESID 47 (T): -0.947 -0.133 ----- -1.504 -4.048 -0.273 RESID 48 (E): ----- 0.068 ----- ----- ----- ----- RESID 49 (S): -1.321 -0.104 ----- -6.792 -3.017 0.588 RESID 50 (D): -0.813 -0.068 ----- -3.141 -3.195 -0.148 RESID 51 (K): 1.698 0.013 ----- -2.634 -6.276 -0.084 RESID 52 (V): 0.386 0.426 ----- -3.446 -1.105 0.437 RESID 53 (N): 4.556 -0.244 ----- -0.854 -1.034 0.311 RESID 54 (K): 4.593 0.252 ----- -4.484 -2.856 1.647 RESID 55 (C): 3.841 0.330 ----- -5.824 13.324 0.918 RESID 57 (P): ----- 0.232 ----- ----- -2.379 ----- RESID 58 (A): 2.290 -0.247 ----- -2.150 -2.588 0.118 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 50 Average Difference: -0.346 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 58 Average Difference: -0.102 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.402 ppm Count: 51 Average Difference: 3.397 +/- 2.828 ppm DATA CS_STAT_INFO CB RMS: 5.878 ppm Count: 48 Average Difference: -0.534 +/- 5.916 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 50 Average Difference: -0.159 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.556 -2.873 RESID 2 (T): HA 4.483 4.483 4.881 -0.398 RESID 2 (T): H 8.031 8.031 8.616 -0.585 RESID 3 (P): HA 4.312 4.312 4.671 -0.359 RESID 3 (P): CA 51.149 51.149 62.585 -11.436 RESID 3 (P): CB 29.323 29.323 32.446 -3.123 RESID 4 (V): N 120.622 120.622 117.048 3.574 RESID 4 (V): HA 4.270 4.270 4.436 -0.166 RESID 4 (V): CA 58.505 58.505 61.573 -3.068 RESID 4 (V): CB 31.307 31.307 32.961 -1.654 RESID 4 (V): H 8.113 8.113 7.964 0.149 RESID 5 (G): N 115.132 115.132 111.309 3.823 RESID 5 (G): CA 44.133 44.133 44.870 -0.737 RESID 5 (G): H 8.736 8.736 8.678 0.058 RESID 6 (N): N 123.501 123.501 118.574 4.927 RESID 6 (N): HA 4.728 4.728 4.659 0.069 RESID 6 (N): CA 50.698 50.698 53.105 -2.407 RESID 6 (N): CB 36.797 36.797 39.662 -2.865 RESID 6 (N): H 9.148 9.148 8.650 0.498 RESID 7 (N): N 118.968 118.968 118.774 0.194 RESID 7 (N): HA 5.295 5.295 4.763 0.532 RESID 7 (N): CA 51.671 51.671 54.040 -2.369 RESID 7 (N): CB 39.601 39.601 38.154 1.447 RESID 7 (N): H 8.515 8.515 8.378 0.137 RESID 8 (K): N 123.142 123.142 122.014 1.128 RESID 8 (K): HA 3.809 3.809 4.255 -0.446 RESID 8 (K): CA 55.264 55.264 57.150 -1.886 RESID 8 (K): CB 29.383 29.383 32.888 -3.505 RESID 8 (K): H 9.294 9.294 8.637 0.657 RESID 9 (C): N 111.161 111.161 117.491 -6.330 RESID 9 (C): HA 4.070 4.070 4.167 -0.097 RESID 9 (C): CA 51.847 51.847 59.375 -7.528 RESID 9 (C): CB 32.263 32.263 24.305 7.958 RESID 9 (C): H 6.690 6.690 7.989 -1.299 RESID 10 (W): N 119.159 119.159 123.986 -4.827 RESID 10 (W): HA 4.937 4.937 4.460 0.477 RESID 10 (W): CA 53.032 53.032 58.172 -5.140 RESID 10 (W): CB 26.379 26.379 30.314 -3.936 RESID 10 (W): H 8.232 8.232 7.975 0.257 RESID 11 (A): N 119.150 119.150 125.213 -6.063 RESID 11 (A): HA 4.352 4.352 4.118 0.234 RESID 11 (A): CA 49.381 49.381 52.289 -2.908 RESID 11 (A): CB 17.253 17.253 19.309 -2.057 RESID 11 (A): H 8.159 8.159 8.190 -0.031 RESID 12 (I): N 121.974 121.974 122.506 -0.532 RESID 12 (I): HA 3.599 3.599 3.695 -0.096 RESID 12 (I): CA 59.657 59.657 63.138 -3.481 RESID 12 (I): CB 34.763 34.763 36.901 -2.138 RESID 12 (I): H 8.448 8.448 8.498 -0.050 RESID 13 (G): N 114.867 114.867 115.670 -0.803 RESID 13 (G): CA 41.954 41.954 44.778 -2.824 RESID 13 (G): H 9.649 9.649 8.793 0.856 RESID 14 (T): N 118.155 118.155 116.821 1.334 RESID 14 (T): HA 4.049 4.049 4.731 -0.682 RESID 14 (T): CA 61.464 61.464 60.985 0.479 RESID 14 (T): CB 67.426 67.426 69.836 -2.410 RESID 14 (T): H 8.076 8.076 8.000 0.076 RESID 15 (T): N 123.193 123.193 117.866 5.327 RESID 15 (T): HA 4.824 4.824 4.469 0.355 RESID 15 (T): CA 61.148 61.148 63.495 -2.347 RESID 15 (T): CB 66.798 66.798 69.595 -2.797 RESID 15 (T): H 8.498 8.498 8.454 0.044 RESID 16 (C): N 119.932 119.932 121.917 -1.985 RESID 16 (C): HA 5.510 5.510 4.636 0.874 RESID 16 (C): CA 50.274 50.274 57.029 -6.755 RESID 16 (C): CB 45.557 45.557 29.413 16.144 RESID 16 (C): H 8.384 8.384 8.581 -0.197 RESID 17 (S): N 114.553 114.553 115.084 -0.531 RESID 17 (S): HA 4.676 4.676 4.497 0.179 RESID 17 (S): CA 56.391 56.391 57.800 -1.409 RESID 17 (S): CB 62.251 62.251 63.577 -1.326 RESID 17 (S): H 9.853 9.853 8.365 1.488 RESID 18 (D): N 119.019 119.019 121.931 -2.912 RESID 18 (D): HA 4.630 4.630 4.163 0.467 RESID 18 (D): CA 50.649 50.649 55.818 -5.169 RESID 18 (D): CB 41.339 41.339 40.060 1.279 RESID 18 (D): H 7.767 7.767 8.013 -0.246 RESID 19 (D): N 121.627 121.627 119.940 1.687 RESID 19 (D): HA 4.246 4.246 4.181 0.065 RESID 19 (D): CA 55.706 55.706 55.307 0.399 RESID 19 (D): CB 37.099 37.099 40.168 -3.069 RESID 19 (D): H 8.916 8.916 8.779 0.137 RESID 20 (C): N 117.427 117.427 115.253 2.174 RESID 20 (C): HA 4.689 4.689 4.088 0.601 RESID 20 (C): CA 52.798 52.798 59.750 -6.952 RESID 20 (C): CB 36.331 36.331 25.489 10.842 RESID 20 (C): H 9.308 9.308 8.727 0.581 RESID 21 (D): N 120.031 120.031 120.505 -0.474 RESID 21 (D): HA 3.728 3.728 4.271 -0.543 RESID 21 (D): CA 53.926 53.926 57.459 -3.533 RESID 21 (D): CB 39.032 39.032 41.050 -2.018 RESID 21 (D): H 7.897 7.897 8.139 -0.242 RESID 22 (C): N 112.949 112.949 115.958 -3.009 RESID 22 (C): HA 5.274 5.274 4.785 0.489 RESID 22 (C): CA 48.641 48.641 58.136 -9.495 RESID 22 (C): CB 36.172 36.172 29.171 7.001 RESID 22 (C): H 7.120 7.120 7.900 -0.780 RESID 23 (C): N 124.612 124.612 121.178 3.434 RESID 23 (C): H 11.256 11.256 8.773 2.483 RESID 24 (P): HA 4.046 4.046 4.350 -0.304 RESID 24 (P): CA 63.522 63.522 64.939 -1.417 RESID 24 (P): CB 37.298 37.298 32.255 5.043 RESID 25 (E): N 114.549 114.549 115.544 -0.995 RESID 25 (E): HA 4.355 4.355 4.200 0.155 RESID 25 (E): CA 54.444 54.444 58.032 -3.588 RESID 25 (E): CB 25.751 25.751 29.864 -4.113 RESID 25 (E): H 9.041 9.041 8.720 0.321 RESID 26 (H): N 123.352 123.352 116.010 7.342 RESID 26 (H): HA 5.408 5.408 4.926 0.481 RESID 26 (H): CA 50.399 50.399 56.380 -5.981 RESID 26 (H): CB 33.143 33.143 32.059 1.084 RESID 26 (H): H 8.118 8.118 7.803 0.315 RESID 27 (H): N 112.923 112.923 115.617 -2.694 RESID 27 (H): HA 4.644 4.644 4.839 -0.195 RESID 27 (H): CA 52.622 52.622 55.992 -3.370 RESID 27 (H): CB 28.231 28.231 33.164 -4.933 RESID 27 (H): H 9.365 9.365 8.709 0.656 RESID 28 (C): N 121.103 121.103 120.795 0.308 RESID 28 (C): HA 4.803 4.803 4.658 0.145 RESID 28 (C): CA 52.733 52.733 58.164 -5.431 RESID 28 (C): CB 34.784 34.784 26.098 8.687 RESID 28 (C): H 9.499 9.499 7.917 1.582 RESID 29 (H): N 132.381 132.381 124.270 8.111 RESID 29 (H): HA 4.524 4.524 4.571 -0.047 RESID 29 (H): CA 53.855 53.855 56.692 -2.837 RESID 29 (H): CB 28.973 28.973 31.715 -2.742 RESID 29 (H): H 8.938 8.938 9.044 -0.106 RESID 30 (C): N 127.165 127.165 126.766 0.399 RESID 30 (C): HA 5.146 5.146 4.649 0.497 RESID 30 (C): CA 48.824 48.824 56.280 -7.456 RESID 30 (C): CB 41.470 41.470 27.465 14.005 RESID 30 (C): H 8.400 8.400 8.647 -0.247 RESID 31 (P): HA 4.276 4.276 4.439 -0.163 RESID 31 (P): CA 60.702 60.702 62.470 -1.768 RESID 31 (P): CB 29.441 29.441 32.071 -2.630 RESID 32 (A): N 122.630 122.630 120.749 1.881 RESID 32 (A): HA 4.430 4.430 4.548 -0.118 RESID 32 (A): CA 49.453 49.453 51.563 -2.110 RESID 32 (A): CB 16.936 16.936 20.262 -3.326 RESID 32 (A): H 8.367 8.367 8.054 0.313 RESID 33 (G): N 107.375 107.375 108.375 -1.000 RESID 33 (G): CA 42.443 42.443 44.340 -1.897 RESID 33 (G): H 8.097 8.097 8.229 -0.132 RESID 34 (K): N 119.653 119.653 123.353 -3.700 RESID 34 (K): HA 4.314 4.314 4.038 0.276 RESID 34 (K): CA 61.156 61.156 57.041 4.115 RESID 34 (K): CB 30.378 30.378 33.020 -2.643 RESID 34 (K): H 7.852 7.852 8.668 -0.816 RESID 35 (W): N 122.428 122.428 122.610 -0.182 RESID 35 (W): CB 27.248 27.248 29.060 -1.812 RESID 35 (W): H 8.130 8.130 8.411 -0.281 RESID 36 (L): N 125.209 125.209 122.243 2.966 RESID 36 (L): HA 4.549 4.549 3.829 0.720 RESID 36 (L): CA 50.156 50.156 54.421 -4.265 RESID 36 (L): CB 40.225 40.225 39.929 0.296 RESID 36 (L): H 7.460 7.460 8.122 -0.662 RESID 37 (P): HA 4.301 4.301 4.506 -0.205 RESID 37 (P): CA 56.645 56.645 62.523 -5.878 RESID 38 (G): N 109.686 109.686 108.932 0.754 RESID 38 (G): CA 42.884 42.884 46.163 -3.279 RESID 38 (G): H 8.480 8.480 8.576 -0.097 RESID 39 (L): N 121.083 121.083 119.162 1.921 RESID 39 (L): HA 4.360 4.360 4.078 0.282 RESID 39 (L): CA 52.798 52.798 56.173 -3.375 RESID 39 (L): CB 40.369 40.369 41.619 -1.250 RESID 39 (L): H 7.847 7.847 7.826 0.021 RESID 40 (F): N 118.886 118.886 116.999 1.887 RESID 40 (F): HA 4.574 4.574 4.650 -0.076 RESID 40 (F): CA 54.489 54.489 57.349 -2.860 RESID 40 (F): CB 37.271 37.271 39.003 -1.732 RESID 40 (F): H 7.868 7.868 7.569 0.299 RESID 41 (R): N 121.171 121.171 120.074 1.097 RESID 41 (R): HA 4.416 4.416 4.584 -0.168 RESID 41 (R): CA 52.974 52.974 55.361 -2.386 RESID 41 (R): CB 29.148 29.148 31.459 -2.311 RESID 41 (R): H 7.888 7.888 8.506 -0.618 RESID 42 (C): N 123.035 123.035 117.855 5.180 RESID 42 (C): HA 5.446 5.446 4.872 0.574 RESID 42 (C): CA 53.979 53.979 57.973 -3.994 RESID 42 (C): CB 45.543 45.543 28.501 17.042 RESID 42 (C): H 8.731 8.731 8.418 0.313 RESID 43 (T): N 111.223 111.223 109.958 1.265 RESID 43 (T): HA 5.402 5.402 4.931 0.471 RESID 43 (T): CA 57.581 57.581 60.418 -2.837 RESID 43 (T): CB 71.715 71.715 71.449 0.266 RESID 43 (T): H 8.659 8.659 8.671 -0.012 RESID 44 (C): N 120.754 120.754 123.917 -3.163 RESID 44 (C): HA 5.329 5.329 5.265 0.064 RESID 44 (C): CA 52.398 52.398 58.643 -6.245 RESID 44 (C): CB 36.766 36.766 27.584 9.182 RESID 44 (C): H 8.404 8.404 8.877 -0.473 RESID 45 (Q): N 121.589 121.589 125.841 -4.252 RESID 45 (Q): HA 4.695 4.695 4.712 -0.017 RESID 45 (Q): CA 51.495 51.495 53.857 -2.362 RESID 45 (Q): CB 31.136 31.136 33.112 -1.976 RESID 45 (Q): H 9.247 9.247 8.921 0.326 RESID 46 (V): N 119.594 119.594 122.015 -2.421 RESID 46 (V): HA 4.149 4.149 3.332 0.817 RESID 46 (V): CA 61.358 61.358 62.851 -1.493 RESID 46 (V): CB 29.629 29.629 32.247 -2.618 RESID 46 (V): H 8.703 8.703 8.700 0.003 RESID 47 (T): N 118.278 118.278 122.316 -4.038 RESID 47 (T): HA 4.169 4.169 4.604 -0.435 RESID 47 (T): CA 59.491 59.491 60.786 -1.295 RESID 47 (T): CB 66.789 66.789 71.186 -4.397 RESID 47 (T): H 8.002 8.002 8.041 -0.039 RESID 48 (E): HA 4.462 4.462 4.218 0.244 RESID 49 (S): N 114.478 114.478 116.802 -2.324 RESID 49 (S): HA 4.291 4.291 4.367 -0.076 RESID 49 (S): CA 51.081 51.081 58.909 -7.828 RESID 49 (S): CB 60.846 60.846 63.742 -2.896 RESID 49 (S): H 8.304 8.304 7.738 0.566 RESID 50 (D): N 118.750 118.750 121.610 -2.860 RESID 50 (D): HA 4.581 4.581 4.712 -0.131 RESID 50 (D): CA 51.426 51.426 54.261 -2.835 RESID 50 (D): CB 37.727 37.727 40.606 -2.879 RESID 50 (D): H 8.469 8.469 8.682 -0.213 RESID 51 (K): N 120.789 120.789 119.047 1.742 RESID 51 (K): HA 4.459 4.459 4.442 0.017 RESID 51 (K): CA 52.869 52.869 55.576 -2.707 RESID 51 (K): CB 26.190 26.190 32.685 -6.495 RESID 51 (K): H 7.824 7.824 7.960 -0.136 RESID 52 (V): N 116.071 116.071 120.114 -4.043 RESID 52 (V): HA 4.303 4.303 4.002 0.301 RESID 52 (V): CA 57.941 57.941 61.392 -3.451 RESID 52 (V): CB 31.464 31.464 32.533 -1.069 RESID 52 (V): H 7.653 7.653 7.858 -0.205 RESID 53 (N): N 123.498 123.498 118.612 4.886 RESID 53 (N): HA 4.374 4.374 4.665 -0.291 RESID 53 (N): CA 52.763 52.763 53.956 -1.193 RESID 53 (N): CB 37.419 37.419 38.947 -1.528 RESID 53 (N): H 8.495 8.495 8.126 0.369 RESID 54 (K): N 127.289 127.289 121.396 5.893 RESID 54 (K): HA 4.344 4.344 4.095 0.249 RESID 54 (K): CA 53.397 53.397 58.516 -5.119 RESID 54 (K): CB 29.422 29.422 32.505 -3.083 RESID 54 (K): H 10.155 10.155 8.503 1.652 RESID 55 (C): N 124.019 124.019 119.892 4.127 RESID 55 (C): HA 4.689 4.689 4.576 0.113 RESID 55 (C): CA 52.235 52.235 57.859 -5.624 RESID 55 (C): CB 40.134 40.134 26.823 13.311 RESID 55 (C): H 8.698 8.698 8.598 0.100 RESID 57 (P): HA 4.589 4.589 4.397 0.192 RESID 57 (P): CB 29.744 29.744 32.516 -2.772 RESID 58 (A): N 123.825 123.825 120.197 3.628 RESID 58 (A): HA 4.351 4.351 4.447 -0.096 RESID 58 (A): CA 49.557 49.557 52.452 -2.895 RESID 58 (A): CB 16.910 16.910 20.456 -3.546 RESID 58 (A): H 8.426 8.426 8.081 0.345 N HA C CA CB H RESID 3 (P): ----- -0.359 ----- -11.436 -3.123 ----- RESID 4 (V): 3.574 -0.166 ----- -3.068 -1.654 0.149 RESID 5 (G): 3.823 ----- ----- -0.737 ----- 0.058 RESID 6 (N): 4.927 0.069 ----- -2.407 -2.865 0.498 RESID 7 (N): 0.194 0.532 ----- -2.369 1.447 0.137 RESID 8 (K): 1.128 -0.446 ----- -1.886 -3.505 0.657 RESID 9 (C): -6.330 -0.097 ----- -7.528 7.958 -1.299 RESID 10 (W): -4.827 0.477 ----- -5.140 -3.936 0.257 RESID 11 (A): -6.063 0.234 ----- -2.908 -2.057 -0.031 RESID 12 (I): -0.532 -0.096 ----- -3.481 -2.138 -0.050 RESID 13 (G): -0.803 ----- ----- -2.824 ----- 0.856 RESID 14 (T): 1.334 -0.682 ----- 0.479 -2.410 0.076 RESID 15 (T): 5.327 0.355 ----- -2.347 -2.797 0.044 RESID 16 (C): -1.985 0.874 ----- -6.755 16.144 -0.197 RESID 17 (S): -0.531 0.179 ----- -1.409 -1.326 1.488 RESID 18 (D): -2.912 0.467 ----- -5.169 1.279 -0.246 RESID 19 (D): 1.687 0.065 ----- 0.399 -3.069 0.137 RESID 20 (C): 2.174 0.601 ----- -6.952 10.842 0.581 RESID 21 (D): -0.474 -0.543 ----- -3.533 -2.018 -0.242 RESID 22 (C): -3.009 0.489 ----- -9.495 7.001 -0.780 RESID 23 (C): 3.434 ----- ----- ----- ----- 2.483 RESID 24 (P): ----- -0.304 ----- -1.417 5.043 ----- RESID 25 (E): -0.995 0.155 ----- -3.588 -4.113 0.321 RESID 26 (H): 7.342 0.481 ----- -5.981 1.084 0.315 RESID 27 (H): -2.694 -0.195 ----- -3.370 -4.933 0.656 RESID 28 (C): 0.308 0.145 ----- -5.431 8.687 1.582 RESID 29 (H): 8.111 -0.047 ----- -2.837 -2.742 -0.106 RESID 30 (C): 0.399 0.497 ----- -7.456 14.005 -0.247 RESID 31 (P): ----- -0.163 ----- -1.768 -2.630 ----- RESID 32 (A): 1.881 -0.118 ----- -2.110 -3.326 0.313 RESID 33 (G): -1.000 ----- ----- -1.897 ----- -0.132 RESID 34 (K): -3.700 0.276 ----- 4.115 -2.643 -0.816 RESID 35 (W): -0.182 ----- ----- ----- -1.812 -0.281 RESID 36 (L): 2.966 0.720 ----- -4.265 0.296 -0.662 RESID 37 (P): ----- -0.205 ----- -5.878 ----- ----- RESID 38 (G): 0.754 ----- ----- -3.279 ----- -0.097 RESID 39 (L): 1.921 0.282 ----- -3.375 -1.250 0.021 RESID 40 (F): 1.887 -0.076 ----- -2.860 -1.732 0.299 RESID 41 (R): 1.097 -0.168 ----- -2.386 -2.311 -0.618 RESID 42 (C): 5.180 0.574 ----- -3.994 17.042 0.313 RESID 43 (T): 1.265 0.471 ----- -2.837 0.266 -0.012 RESID 44 (C): -3.163 0.064 ----- -6.245 9.182 -0.473 RESID 45 (Q): -4.252 -0.017 ----- -2.362 -1.976 0.326 RESID 46 (V): -2.421 0.817 ----- -1.493 -2.618 0.003 RESID 47 (T): -4.038 -0.435 ----- -1.295 -4.397 -0.039 RESID 48 (E): ----- 0.244 ----- ----- ----- ----- RESID 49 (S): -2.324 -0.076 ----- -7.828 -2.896 0.566 RESID 50 (D): -2.860 -0.131 ----- -2.835 -2.879 -0.213 RESID 51 (K): 1.742 0.017 ----- -2.707 -6.495 -0.136 RESID 52 (V): -4.043 0.301 ----- -3.451 -1.069 -0.205 RESID 53 (N): 4.886 -0.291 ----- -1.193 -1.528 0.369 RESID 54 (K): 5.893 0.249 ----- -5.119 -3.083 1.652 RESID 55 (C): 4.127 0.113 ----- -5.624 13.311 0.100 RESID 57 (P): ----- 0.192 ----- ----- -2.772 ----- RESID 58 (A): 3.628 -0.096 ----- -2.895 -3.546 0.345 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 50 Average Difference: -0.380 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 58 Average Difference: -0.093 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.426 ppm Count: 51 Average Difference: 3.573 +/- 2.639 ppm DATA CS_STAT_INFO CB RMS: 5.845 ppm Count: 48 Average Difference: -0.457 +/- 5.889 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 50 Average Difference: -0.143 +/- 0.653 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.604 -2.921 RESID 2 (T): HA 4.483 4.483 5.037 -0.554 RESID 2 (T): H 8.031 8.031 8.552 -0.521 RESID 3 (P): HA 4.312 4.312 4.536 -0.224 RESID 3 (P): CA 51.149 51.149 62.705 -11.556 RESID 3 (P): CB 29.323 29.323 32.511 -3.188 RESID 4 (V): N 120.622 120.622 119.593 1.029 RESID 4 (V): HA 4.270 4.270 4.271 -0.001 RESID 4 (V): CA 58.505 58.505 61.557 -3.052 RESID 4 (V): CB 31.307 31.307 32.728 -1.421 RESID 4 (V): H 8.113 8.113 8.300 -0.187 RESID 5 (G): N 115.132 115.132 114.810 0.322 RESID 5 (G): CA 44.133 44.133 44.863 -0.730 RESID 5 (G): H 8.736 8.736 8.659 0.077 RESID 6 (N): N 123.501 123.501 118.363 5.138 RESID 6 (N): HA 4.728 4.728 4.665 0.063 RESID 6 (N): CA 50.698 50.698 53.961 -3.263 RESID 6 (N): CB 36.797 36.797 39.550 -2.753 RESID 6 (N): H 9.148 9.148 8.581 0.567 RESID 7 (N): N 118.968 118.968 117.883 1.085 RESID 7 (N): HA 5.295 5.295 4.719 0.576 RESID 7 (N): CA 51.671 51.671 54.007 -2.336 RESID 7 (N): CB 39.601 39.601 38.484 1.117 RESID 7 (N): H 8.515 8.515 8.153 0.362 RESID 8 (K): N 123.142 123.142 120.186 2.956 RESID 8 (K): HA 3.809 3.809 4.172 -0.363 RESID 8 (K): CA 55.264 55.264 55.993 -0.729 RESID 8 (K): CB 29.383 29.383 32.410 -3.027 RESID 8 (K): H 9.294 9.294 8.171 1.123 RESID 9 (C): N 111.161 111.161 119.351 -8.190 RESID 9 (C): HA 4.070 4.070 4.249 -0.179 RESID 9 (C): CA 51.847 51.847 58.883 -7.036 RESID 9 (C): CB 32.263 32.263 25.451 6.812 RESID 9 (C): H 6.690 6.690 7.851 -1.161 RESID 10 (W): N 119.159 119.159 125.347 -6.188 RESID 10 (W): HA 4.937 4.937 4.510 0.427 RESID 10 (W): CA 53.032 53.032 56.439 -3.407 RESID 10 (W): CB 26.379 26.379 30.604 -4.225 RESID 10 (W): H 8.232 8.232 8.109 0.123 RESID 11 (A): N 119.150 119.150 122.728 -3.578 RESID 11 (A): HA 4.352 4.352 4.457 -0.105 RESID 11 (A): CA 49.381 49.381 51.542 -2.161 RESID 11 (A): CB 17.253 17.253 19.608 -2.355 RESID 11 (A): H 8.159 8.159 8.847 -0.688 RESID 12 (I): N 121.974 121.974 124.145 -2.171 RESID 12 (I): HA 3.599 3.599 3.731 -0.132 RESID 12 (I): CA 59.657 59.657 61.628 -1.971 RESID 12 (I): CB 34.763 34.763 35.257 -0.494 RESID 12 (I): H 8.448 8.448 8.659 -0.211 RESID 13 (G): N 114.867 114.867 116.761 -1.894 RESID 13 (G): CA 41.954 41.954 44.915 -2.961 RESID 13 (G): H 9.649 9.649 8.646 1.003 RESID 14 (T): N 118.155 118.155 117.276 0.879 RESID 14 (T): HA 4.049 4.049 4.547 -0.498 RESID 14 (T): CA 61.464 61.464 60.228 1.236 RESID 14 (T): CB 67.426 67.426 69.215 -1.789 RESID 14 (T): H 8.076 8.076 7.771 0.305 RESID 15 (T): N 123.193 123.193 117.833 5.360 RESID 15 (T): HA 4.824 4.824 4.311 0.513 RESID 15 (T): CA 61.148 61.148 62.432 -1.284 RESID 15 (T): CB 66.798 66.798 69.060 -2.262 RESID 15 (T): H 8.498 8.498 8.217 0.281 RESID 16 (C): N 119.932 119.932 121.924 -1.992 RESID 16 (C): HA 5.510 5.510 4.637 0.873 RESID 16 (C): CA 50.274 50.274 57.084 -6.810 RESID 16 (C): CB 45.557 45.557 29.201 16.356 RESID 16 (C): H 8.384 8.384 8.262 0.122 RESID 17 (S): N 114.553 114.553 119.730 -5.177 RESID 17 (S): HA 4.676 4.676 4.590 0.086 RESID 17 (S): CA 56.391 56.391 58.450 -2.059 RESID 17 (S): CB 62.251 62.251 63.850 -1.599 RESID 17 (S): H 9.853 9.853 8.905 0.948 RESID 18 (D): N 119.019 119.019 120.183 -1.164 RESID 18 (D): HA 4.630 4.630 4.247 0.383 RESID 18 (D): CA 50.649 50.649 56.822 -6.173 RESID 18 (D): CB 41.339 41.339 41.137 0.202 RESID 18 (D): H 7.767 7.767 8.110 -0.343 RESID 19 (D): N 121.627 121.627 117.779 3.848 RESID 19 (D): HA 4.246 4.246 4.369 -0.123 RESID 19 (D): CA 55.706 55.706 55.176 0.530 RESID 19 (D): CB 37.099 37.099 40.338 -3.239 RESID 19 (D): H 8.916 8.916 8.666 0.250 RESID 20 (C): N 117.427 117.427 113.727 3.700 RESID 20 (C): HA 4.689 4.689 4.141 0.548 RESID 20 (C): CA 52.798 52.798 59.723 -6.925 RESID 20 (C): CB 36.331 36.331 25.961 10.370 RESID 20 (C): H 9.308 9.308 8.527 0.781 RESID 21 (D): N 120.031 120.031 119.387 0.644 RESID 21 (D): HA 3.728 3.728 4.499 -0.771 RESID 21 (D): CA 53.926 53.926 56.074 -2.148 RESID 21 (D): CB 39.032 39.032 40.971 -1.939 RESID 21 (D): H 7.897 7.897 8.157 -0.260 RESID 22 (C): N 112.949 112.949 115.610 -2.661 RESID 22 (C): HA 5.274 5.274 4.801 0.473 RESID 22 (C): CA 48.641 48.641 57.340 -8.699 RESID 22 (C): CB 36.172 36.172 28.994 7.178 RESID 22 (C): H 7.120 7.120 7.861 -0.741 RESID 23 (C): N 124.612 124.612 124.674 -0.062 RESID 23 (C): H 11.256 11.256 8.829 2.427 RESID 24 (P): HA 4.046 4.046 4.254 -0.208 RESID 24 (P): CA 63.522 63.522 65.476 -1.954 RESID 24 (P): CB 37.298 37.298 32.213 5.085 RESID 25 (E): N 114.549 114.549 117.112 -2.563 RESID 25 (E): HA 4.355 4.355 4.009 0.346 RESID 25 (E): CA 54.444 54.444 58.445 -4.001 RESID 25 (E): CB 25.751 25.751 28.909 -3.158 RESID 25 (E): H 9.041 9.041 8.817 0.224 RESID 26 (H): N 123.352 123.352 116.714 6.638 RESID 26 (H): HA 5.408 5.408 5.236 0.172 RESID 26 (H): CA 50.399 50.399 56.017 -5.618 RESID 26 (H): CB 33.143 33.143 33.078 0.065 RESID 26 (H): H 8.118 8.118 7.432 0.686 RESID 27 (H): N 112.923 112.923 116.777 -3.854 RESID 27 (H): HA 4.644 4.644 4.921 -0.277 RESID 27 (H): CA 52.622 52.622 55.778 -3.156 RESID 27 (H): CB 28.231 28.231 33.149 -4.918 RESID 27 (H): H 9.365 9.365 9.150 0.215 RESID 28 (C): N 121.103 121.103 119.861 1.242 RESID 28 (C): HA 4.803 4.803 4.450 0.353 RESID 28 (C): CA 52.733 52.733 59.233 -6.500 RESID 28 (C): CB 34.784 34.784 27.148 7.636 RESID 28 (C): H 9.499 9.499 7.798 1.701 RESID 29 (H): N 132.381 132.381 127.372 5.009 RESID 29 (H): HA 4.524 4.524 4.896 -0.372 RESID 29 (H): CA 53.855 53.855 55.200 -1.345 RESID 29 (H): CB 28.973 28.973 30.863 -1.890 RESID 29 (H): H 8.938 8.938 8.919 0.019 RESID 30 (C): N 127.165 127.165 126.637 0.528 RESID 30 (C): HA 5.146 5.146 4.857 0.289 RESID 30 (C): CA 48.824 48.824 56.549 -7.725 RESID 30 (C): CB 41.470 41.470 28.922 12.547 RESID 30 (C): H 8.400 8.400 8.826 -0.426 RESID 31 (P): HA 4.276 4.276 4.596 -0.320 RESID 31 (P): CA 60.702 60.702 62.883 -2.181 RESID 31 (P): CB 29.441 29.441 32.407 -2.966 RESID 32 (A): N 122.630 122.630 121.415 1.215 RESID 32 (A): HA 4.430 4.430 4.503 -0.073 RESID 32 (A): CA 49.453 49.453 51.656 -2.203 RESID 32 (A): CB 16.936 16.936 20.403 -3.467 RESID 32 (A): H 8.367 8.367 8.294 0.073 RESID 33 (G): N 107.375 107.375 105.208 2.167 RESID 33 (G): CA 42.443 42.443 45.117 -2.674 RESID 33 (G): H 8.097 8.097 8.313 -0.216 RESID 34 (K): N 119.653 119.653 120.646 -0.993 RESID 34 (K): HA 4.314 4.314 4.354 -0.040 RESID 34 (K): CA 61.156 61.156 56.277 4.879 RESID 34 (K): CB 30.378 30.378 33.108 -2.730 RESID 34 (K): H 7.852 7.852 7.588 0.264 RESID 35 (W): N 122.428 122.428 124.656 -2.228 RESID 35 (W): CB 27.248 27.248 29.018 -1.770 RESID 35 (W): H 8.130 8.130 8.393 -0.263 RESID 36 (L): N 125.209 125.209 124.754 0.455 RESID 36 (L): HA 4.549 4.549 3.907 0.642 RESID 36 (L): CA 50.156 50.156 54.900 -4.744 RESID 36 (L): CB 40.225 40.225 41.389 -1.164 RESID 36 (L): H 7.460 7.460 7.967 -0.507 RESID 37 (P): HA 4.301 4.301 4.412 -0.111 RESID 37 (P): CA 56.645 56.645 62.411 -5.766 RESID 38 (G): N 109.686 109.686 107.255 2.431 RESID 38 (G): CA 42.884 42.884 44.465 -1.581 RESID 38 (G): H 8.480 8.480 8.262 0.218 RESID 39 (L): N 121.083 121.083 119.825 1.258 RESID 39 (L): HA 4.360 4.360 4.080 0.280 RESID 39 (L): CA 52.798 52.798 55.675 -2.877 RESID 39 (L): CB 40.369 40.369 41.611 -1.242 RESID 39 (L): H 7.847 7.847 7.622 0.225 RESID 40 (F): N 118.886 118.886 117.868 1.018 RESID 40 (F): HA 4.574 4.574 4.308 0.266 RESID 40 (F): CA 54.489 54.489 59.162 -4.673 RESID 40 (F): CB 37.271 37.271 39.263 -1.992 RESID 40 (F): H 7.868 7.868 7.697 0.171 RESID 41 (R): N 121.171 121.171 119.855 1.316 RESID 41 (R): HA 4.416 4.416 4.548 -0.132 RESID 41 (R): CA 52.974 52.974 55.458 -2.484 RESID 41 (R): CB 29.148 29.148 31.804 -2.656 RESID 41 (R): H 7.888 7.888 8.629 -0.741 RESID 42 (C): N 123.035 123.035 117.219 5.816 RESID 42 (C): HA 5.446 5.446 5.128 0.318 RESID 42 (C): CA 53.979 53.979 57.451 -3.472 RESID 42 (C): CB 45.543 45.543 29.717 15.826 RESID 42 (C): H 8.731 8.731 8.542 0.189 RESID 43 (T): N 111.223 111.223 111.659 -0.436 RESID 43 (T): HA 5.402 5.402 4.665 0.737 RESID 43 (T): CA 57.581 57.581 60.504 -2.923 RESID 43 (T): CB 71.715 71.715 70.798 0.917 RESID 43 (T): H 8.659 8.659 8.474 0.185 RESID 44 (C): N 120.754 120.754 124.635 -3.881 RESID 44 (C): HA 5.329 5.329 5.205 0.124 RESID 44 (C): CA 52.398 52.398 59.626 -7.228 RESID 44 (C): CB 36.766 36.766 26.278 10.488 RESID 44 (C): H 8.404 8.404 8.890 -0.486 RESID 45 (Q): N 121.589 121.589 124.317 -2.728 RESID 45 (Q): HA 4.695 4.695 4.891 -0.196 RESID 45 (Q): CA 51.495 51.495 53.185 -1.690 RESID 45 (Q): CB 31.136 31.136 32.989 -1.853 RESID 45 (Q): H 9.247 9.247 9.032 0.215 RESID 46 (V): N 119.594 119.594 120.816 -1.222 RESID 46 (V): HA 4.149 4.149 3.667 0.482 RESID 46 (V): CA 61.358 61.358 64.170 -2.812 RESID 46 (V): CB 29.629 29.629 32.011 -2.382 RESID 46 (V): H 8.703 8.703 8.899 -0.196 RESID 47 (T): N 118.278 118.278 116.519 1.759 RESID 47 (T): HA 4.169 4.169 4.289 -0.120 RESID 47 (T): CA 59.491 59.491 62.292 -2.801 RESID 47 (T): CB 66.789 66.789 67.961 -1.172 RESID 47 (T): H 8.002 8.002 8.300 -0.298 RESID 48 (E): HA 4.462 4.462 4.150 0.312 RESID 49 (S): N 114.478 114.478 115.071 -0.593 RESID 49 (S): HA 4.291 4.291 4.312 -0.021 RESID 49 (S): CA 51.081 51.081 58.392 -7.311 RESID 49 (S): CB 60.846 60.846 63.891 -3.045 RESID 49 (S): H 8.304 8.304 7.860 0.444 RESID 50 (D): N 118.750 118.750 119.920 -1.170 RESID 50 (D): HA 4.581 4.581 4.632 -0.051 RESID 50 (D): CA 51.426 51.426 55.325 -3.899 RESID 50 (D): CB 37.727 37.727 41.223 -3.496 RESID 50 (D): H 8.469 8.469 8.544 -0.075 RESID 51 (K): N 120.789 120.789 120.229 0.560 RESID 51 (K): HA 4.459 4.459 4.422 0.037 RESID 51 (K): CA 52.869 52.869 55.516 -2.647 RESID 51 (K): CB 26.190 26.190 31.828 -5.638 RESID 51 (K): H 7.824 7.824 7.669 0.155 RESID 52 (V): N 116.071 116.071 119.545 -3.474 RESID 52 (V): HA 4.303 4.303 3.900 0.403 RESID 52 (V): CA 57.941 57.941 61.086 -3.145 RESID 52 (V): CB 31.464 31.464 32.616 -1.152 RESID 52 (V): H 7.653 7.653 8.128 -0.475 RESID 53 (N): N 123.498 123.498 120.055 3.443 RESID 53 (N): HA 4.374 4.374 4.330 0.044 RESID 53 (N): CA 52.763 52.763 53.834 -1.071 RESID 53 (N): CB 37.419 37.419 39.562 -2.143 RESID 53 (N): H 8.495 8.495 7.858 0.637 RESID 54 (K): N 127.289 127.289 121.138 6.151 RESID 54 (K): HA 4.344 4.344 4.071 0.273 RESID 54 (K): CA 53.397 53.397 57.782 -4.385 RESID 54 (K): CB 29.422 29.422 32.194 -2.772 RESID 54 (K): H 10.155 10.155 8.341 1.814 RESID 55 (C): N 124.019 124.019 119.418 4.601 RESID 55 (C): HA 4.689 4.689 4.513 0.176 RESID 55 (C): CA 52.235 52.235 57.661 -5.426 RESID 55 (C): CB 40.134 40.134 26.775 13.359 RESID 55 (C): H 8.698 8.698 7.958 0.740 RESID 57 (P): HA 4.589 4.589 4.315 0.274 RESID 57 (P): CB 29.744 29.744 29.315 0.429 RESID 58 (A): N 123.825 123.825 123.271 0.554 RESID 58 (A): HA 4.351 4.351 3.863 0.488 RESID 58 (A): CA 49.557 49.557 53.181 -3.624 RESID 58 (A): CB 16.910 16.910 18.417 -1.507 RESID 58 (A): H 8.426 8.426 8.169 0.257 N HA C CA CB H RESID 3 (P): ----- -0.224 ----- -11.556 -3.188 ----- RESID 4 (V): 1.029 -0.001 ----- -3.052 -1.421 -0.187 RESID 5 (G): 0.322 ----- ----- -0.730 ----- 0.077 RESID 6 (N): 5.138 0.063 ----- -3.263 -2.753 0.567 RESID 7 (N): 1.085 0.576 ----- -2.336 1.117 0.362 RESID 8 (K): 2.956 -0.363 ----- -0.729 -3.027 1.123 RESID 9 (C): -8.190 -0.179 ----- -7.036 6.812 -1.161 RESID 10 (W): -6.188 0.427 ----- -3.407 -4.225 0.123 RESID 11 (A): -3.578 -0.105 ----- -2.161 -2.355 -0.688 RESID 12 (I): -2.171 -0.132 ----- -1.971 -0.494 -0.211 RESID 13 (G): -1.894 ----- ----- -2.961 ----- 1.003 RESID 14 (T): 0.879 -0.498 ----- 1.236 -1.789 0.305 RESID 15 (T): 5.360 0.513 ----- -1.284 -2.262 0.281 RESID 16 (C): -1.992 0.873 ----- -6.810 16.356 0.122 RESID 17 (S): -5.177 0.086 ----- -2.059 -1.599 0.948 RESID 18 (D): -1.164 0.383 ----- -6.173 0.202 -0.343 RESID 19 (D): 3.848 -0.123 ----- 0.530 -3.239 0.250 RESID 20 (C): 3.700 0.548 ----- -6.925 10.370 0.781 RESID 21 (D): 0.644 -0.771 ----- -2.148 -1.939 -0.260 RESID 22 (C): -2.661 0.473 ----- -8.699 7.178 -0.741 RESID 23 (C): -0.062 ----- ----- ----- ----- 2.427 RESID 24 (P): ----- -0.208 ----- -1.954 5.085 ----- RESID 25 (E): -2.563 0.346 ----- -4.001 -3.158 0.224 RESID 26 (H): 6.638 0.172 ----- -5.618 0.065 0.686 RESID 27 (H): -3.854 -0.277 ----- -3.156 -4.918 0.215 RESID 28 (C): 1.242 0.353 ----- -6.500 7.636 1.701 RESID 29 (H): 5.009 -0.372 ----- -1.345 -1.890 0.019 RESID 30 (C): 0.528 0.289 ----- -7.725 12.547 -0.426 RESID 31 (P): ----- -0.320 ----- -2.181 -2.966 ----- RESID 32 (A): 1.215 -0.073 ----- -2.203 -3.467 0.073 RESID 33 (G): 2.167 ----- ----- -2.674 ----- -0.216 RESID 34 (K): -0.993 -0.040 ----- 4.879 -2.730 0.264 RESID 35 (W): -2.228 ----- ----- ----- -1.770 -0.263 RESID 36 (L): 0.455 0.642 ----- -4.744 -1.164 -0.507 RESID 37 (P): ----- -0.111 ----- -5.766 ----- ----- RESID 38 (G): 2.431 ----- ----- -1.581 ----- 0.218 RESID 39 (L): 1.258 0.280 ----- -2.877 -1.242 0.225 RESID 40 (F): 1.018 0.266 ----- -4.673 -1.992 0.171 RESID 41 (R): 1.316 -0.132 ----- -2.484 -2.656 -0.741 RESID 42 (C): 5.816 0.318 ----- -3.472 15.826 0.189 RESID 43 (T): -0.436 0.737 ----- -2.923 0.917 0.185 RESID 44 (C): -3.881 0.124 ----- -7.228 10.488 -0.486 RESID 45 (Q): -2.728 -0.196 ----- -1.690 -1.853 0.215 RESID 46 (V): -1.222 0.482 ----- -2.812 -2.382 -0.196 RESID 47 (T): 1.759 -0.120 ----- -2.801 -1.172 -0.298 RESID 48 (E): ----- 0.312 ----- ----- ----- ----- RESID 49 (S): -0.593 -0.021 ----- -7.311 -3.045 0.444 RESID 50 (D): -1.170 -0.051 ----- -3.899 -3.496 -0.075 RESID 51 (K): 0.560 0.037 ----- -2.647 -5.638 0.155 RESID 52 (V): -3.474 0.403 ----- -3.145 -1.152 -0.475 RESID 53 (N): 3.443 0.044 ----- -1.071 -2.143 0.637 RESID 54 (K): 6.151 0.273 ----- -4.385 -2.772 1.814 RESID 55 (C): 4.601 0.176 ----- -5.426 13.359 0.740 RESID 57 (P): ----- 0.274 ----- ----- 0.429 ----- RESID 58 (A): 0.554 0.488 ----- -3.624 -1.507 0.257 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 50 Average Difference: -0.240 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 58 Average Difference: -0.087 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.426 ppm Count: 51 Average Difference: 3.501 +/- 2.734 ppm DATA CS_STAT_INFO CB RMS: 5.583 ppm Count: 48 Average Difference: -0.562 +/- 5.614 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 50 Average Difference: -0.180 +/- 0.665 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 117.973 -5.290 RESID 2 (T): HA 4.483 4.483 4.902 -0.419 RESID 2 (T): H 8.031 8.031 8.142 -0.111 RESID 3 (P): HA 4.312 4.312 4.694 -0.382 RESID 3 (P): CA 51.149 51.149 62.648 -11.499 RESID 3 (P): CB 29.323 29.323 32.680 -3.357 RESID 4 (V): N 120.622 120.622 111.206 9.416 RESID 4 (V): HA 4.270 4.270 4.534 -0.264 RESID 4 (V): CA 58.505 58.505 60.782 -2.277 RESID 4 (V): CB 31.307 31.307 34.863 -3.556 RESID 4 (V): H 8.113 8.113 7.823 0.290 RESID 5 (G): N 115.132 115.132 114.838 0.294 RESID 5 (G): CA 44.133 44.133 45.965 -1.832 RESID 5 (G): H 8.736 8.736 8.666 0.070 RESID 6 (N): N 123.501 123.501 121.387 2.114 RESID 6 (N): HA 4.728 4.728 4.673 0.055 RESID 6 (N): CA 50.698 50.698 53.042 -2.344 RESID 6 (N): CB 36.797 36.797 38.153 -1.356 RESID 6 (N): H 9.148 9.148 8.017 1.131 RESID 7 (N): N 118.968 118.968 117.647 1.321 RESID 7 (N): HA 5.295 5.295 4.661 0.634 RESID 7 (N): CA 51.671 51.671 54.282 -2.611 RESID 7 (N): CB 39.601 39.601 38.545 1.056 RESID 7 (N): H 8.515 8.515 7.941 0.574 RESID 8 (K): N 123.142 123.142 120.845 2.297 RESID 8 (K): HA 3.809 3.809 4.136 -0.327 RESID 8 (K): CA 55.264 55.264 57.254 -1.990 RESID 8 (K): CB 29.383 29.383 32.478 -3.095 RESID 8 (K): H 9.294 9.294 8.435 0.859 RESID 9 (C): N 111.161 111.161 118.677 -7.516 RESID 9 (C): HA 4.070 4.070 4.372 -0.302 RESID 9 (C): CA 51.847 51.847 59.239 -7.393 RESID 9 (C): CB 32.263 32.263 25.194 7.069 RESID 9 (C): H 6.690 6.690 8.063 -1.373 RESID 10 (W): N 119.159 119.159 125.501 -6.342 RESID 10 (W): HA 4.937 4.937 4.486 0.451 RESID 10 (W): CA 53.032 53.032 57.936 -4.904 RESID 10 (W): CB 26.379 26.379 30.469 -4.090 RESID 10 (W): H 8.232 8.232 7.847 0.385 RESID 11 (A): N 119.150 119.150 123.064 -3.914 RESID 11 (A): HA 4.352 4.352 4.391 -0.039 RESID 11 (A): CA 49.381 49.381 51.724 -2.344 RESID 11 (A): CB 17.253 17.253 19.761 -2.508 RESID 11 (A): H 8.159 8.159 8.714 -0.555 RESID 12 (I): N 121.974 121.974 123.624 -1.650 RESID 12 (I): HA 3.599 3.599 3.812 -0.213 RESID 12 (I): CA 59.657 59.657 61.600 -1.943 RESID 12 (I): CB 34.763 34.763 35.447 -0.684 RESID 12 (I): H 8.448 8.448 8.706 -0.258 RESID 13 (G): N 114.867 114.867 117.209 -2.342 RESID 13 (G): CA 41.954 41.954 44.848 -2.894 RESID 13 (G): H 9.649 9.649 8.860 0.789 RESID 14 (T): N 118.155 118.155 117.505 0.650 RESID 14 (T): HA 4.049 4.049 4.656 -0.607 RESID 14 (T): CA 61.464 61.464 61.512 -0.048 RESID 14 (T): CB 67.426 67.426 70.283 -2.857 RESID 14 (T): H 8.076 8.076 8.020 0.056 RESID 15 (T): N 123.193 123.193 115.481 7.712 RESID 15 (T): HA 4.824 4.824 4.582 0.242 RESID 15 (T): CA 61.148 61.148 62.214 -1.066 RESID 15 (T): CB 66.798 66.798 69.466 -2.668 RESID 15 (T): H 8.498 8.498 8.204 0.293 RESID 16 (C): N 119.932 119.932 120.435 -0.503 RESID 16 (C): HA 5.510 5.510 4.311 1.199 RESID 16 (C): CA 50.274 50.274 56.794 -6.520 RESID 16 (C): CB 45.557 45.557 29.175 16.382 RESID 16 (C): H 8.384 8.384 8.061 0.323 RESID 17 (S): N 114.553 114.553 117.098 -2.545 RESID 17 (S): HA 4.676 4.676 4.571 0.105 RESID 17 (S): CA 56.391 56.391 57.523 -1.132 RESID 17 (S): CB 62.251 62.251 63.575 -1.324 RESID 17 (S): H 9.853 9.853 8.470 1.383 RESID 18 (D): N 119.019 119.019 121.438 -2.419 RESID 18 (D): HA 4.630 4.630 4.215 0.415 RESID 18 (D): CA 50.649 50.649 56.135 -5.486 RESID 18 (D): CB 41.339 41.339 40.151 1.188 RESID 18 (D): H 7.767 7.767 8.062 -0.295 RESID 19 (D): N 121.627 121.627 117.953 3.674 RESID 19 (D): HA 4.246 4.246 4.273 -0.027 RESID 19 (D): CA 55.706 55.706 55.144 0.562 RESID 19 (D): CB 37.099 37.099 40.086 -2.987 RESID 19 (D): H 8.916 8.916 8.772 0.144 RESID 20 (C): N 117.427 117.427 114.039 3.388 RESID 20 (C): HA 4.689 4.689 4.091 0.598 RESID 20 (C): CA 52.798 52.798 59.790 -6.992 RESID 20 (C): CB 36.331 36.331 25.843 10.488 RESID 20 (C): H 9.308 9.308 8.620 0.688 RESID 21 (D): N 120.031 120.031 119.695 0.336 RESID 21 (D): HA 3.728 3.728 4.588 -0.860 RESID 21 (D): CA 53.926 53.926 57.610 -3.684 RESID 21 (D): CB 39.032 39.032 41.215 -2.183 RESID 21 (D): H 7.897 7.897 8.110 -0.213 RESID 22 (C): N 112.949 112.949 116.280 -3.331 RESID 22 (C): HA 5.274 5.274 4.875 0.400 RESID 22 (C): CA 48.641 48.641 58.415 -9.774 RESID 22 (C): CB 36.172 36.172 28.635 7.537 RESID 22 (C): H 7.120 7.120 8.031 -0.911 RESID 23 (C): N 124.612 124.612 125.406 -0.794 RESID 23 (C): H 11.256 11.256 8.760 2.496 RESID 24 (P): HA 4.046 4.046 4.411 -0.365 RESID 24 (P): CA 63.522 63.522 65.404 -1.882 RESID 24 (P): CB 37.298 37.298 32.096 5.202 RESID 25 (E): N 114.549 114.549 114.696 -0.147 RESID 25 (E): HA 4.355 4.355 3.928 0.427 RESID 25 (E): CA 54.444 54.444 58.486 -4.042 RESID 25 (E): CB 25.751 25.751 28.819 -3.068 RESID 25 (E): H 9.041 9.041 8.856 0.185 RESID 26 (H): N 123.352 123.352 115.367 7.985 RESID 26 (H): HA 5.408 5.408 5.429 -0.021 RESID 26 (H): CA 50.399 50.399 56.338 -5.939 RESID 26 (H): CB 33.143 33.143 32.381 0.762 RESID 26 (H): H 8.118 8.118 7.600 0.518 RESID 27 (H): N 112.923 112.923 114.373 -1.450 RESID 27 (H): HA 4.644 4.644 4.839 -0.195 RESID 27 (H): CA 52.622 52.622 54.837 -2.215 RESID 27 (H): CB 28.231 28.231 30.396 -2.165 RESID 27 (H): H 9.365 9.365 9.364 0.001 RESID 28 (C): N 121.103 121.103 119.311 1.792 RESID 28 (C): HA 4.803 4.803 4.565 0.238 RESID 28 (C): CA 52.733 52.733 58.598 -5.865 RESID 28 (C): CB 34.784 34.784 25.965 8.819 RESID 28 (C): H 9.499 9.499 8.482 1.017 RESID 29 (H): N 132.381 132.381 124.913 7.468 RESID 29 (H): HA 4.524 4.524 4.530 -0.006 RESID 29 (H): CA 53.855 53.855 55.757 -1.902 RESID 29 (H): CB 28.973 28.973 31.395 -2.422 RESID 29 (H): H 8.938 8.938 8.979 -0.041 RESID 30 (C): N 127.165 127.165 128.498 -1.333 RESID 30 (C): HA 5.146 5.146 5.102 0.044 RESID 30 (C): CA 48.824 48.824 56.308 -7.484 RESID 30 (C): CB 41.470 41.470 25.507 15.963 RESID 30 (C): H 8.400 8.400 8.971 -0.571 RESID 31 (P): HA 4.276 4.276 4.554 -0.278 RESID 31 (P): CA 60.702 60.702 63.071 -2.369 RESID 31 (P): CB 29.441 29.441 32.723 -3.282 RESID 32 (A): N 122.630 122.630 120.884 1.746 RESID 32 (A): HA 4.430 4.430 4.659 -0.229 RESID 32 (A): CA 49.453 49.453 51.695 -2.242 RESID 32 (A): CB 16.936 16.936 20.585 -3.649 RESID 32 (A): H 8.367 8.367 8.536 -0.169 RESID 33 (G): N 107.375 107.375 106.834 0.541 RESID 33 (G): CA 42.443 42.443 44.601 -2.158 RESID 33 (G): H 8.097 8.097 7.970 0.127 RESID 34 (K): N 119.653 119.653 120.591 -0.938 RESID 34 (K): HA 4.314 4.314 4.352 -0.038 RESID 34 (K): CA 61.156 61.156 56.423 4.733 RESID 34 (K): CB 30.378 30.378 33.433 -3.055 RESID 34 (K): H 7.852 7.852 8.686 -0.834 RESID 35 (W): N 122.428 122.428 124.962 -2.534 RESID 35 (W): CB 27.248 27.248 28.598 -1.350 RESID 35 (W): H 8.130 8.130 8.393 -0.263 RESID 36 (L): N 125.209 125.209 116.699 8.510 RESID 36 (L): HA 4.549 4.549 3.787 0.762 RESID 36 (L): CA 50.156 50.156 54.753 -4.597 RESID 36 (L): CB 40.225 40.225 40.928 -0.703 RESID 36 (L): H 7.460 7.460 8.138 -0.678 RESID 37 (P): HA 4.301 4.301 4.050 0.251 RESID 37 (P): CA 56.645 56.645 62.077 -5.432 RESID 38 (G): N 109.686 109.686 108.244 1.442 RESID 38 (G): CA 42.884 42.884 45.849 -2.965 RESID 38 (G): H 8.480 8.480 8.161 0.319 RESID 39 (L): N 121.083 121.083 123.010 -1.927 RESID 39 (L): HA 4.360 4.360 3.887 0.473 RESID 39 (L): CA 52.798 52.798 54.621 -1.823 RESID 39 (L): CB 40.369 40.369 42.447 -2.078 RESID 39 (L): H 7.847 7.847 7.626 0.221 RESID 40 (F): N 118.886 118.886 123.675 -4.789 RESID 40 (F): HA 4.574 4.574 4.353 0.221 RESID 40 (F): CA 54.489 54.489 58.433 -3.944 RESID 40 (F): CB 37.271 37.271 38.690 -1.419 RESID 40 (F): H 7.868 7.868 7.732 0.136 RESID 41 (R): N 121.171 121.171 123.913 -2.742 RESID 41 (R): HA 4.416 4.416 4.556 -0.140 RESID 41 (R): CA 52.974 52.974 54.961 -1.987 RESID 41 (R): CB 29.148 29.148 34.195 -5.047 RESID 41 (R): H 7.888 7.888 8.355 -0.467 RESID 42 (C): N 123.035 123.035 117.403 5.632 RESID 42 (C): HA 5.446 5.446 5.436 0.010 RESID 42 (C): CA 53.979 53.979 57.379 -3.400 RESID 42 (C): CB 45.543 45.543 31.892 13.651 RESID 42 (C): H 8.731 8.731 8.554 0.177 RESID 43 (T): N 111.223 111.223 112.573 -1.350 RESID 43 (T): HA 5.402 5.402 4.907 0.495 RESID 43 (T): CA 57.581 57.581 59.702 -2.121 RESID 43 (T): CB 71.715 71.715 70.670 1.045 RESID 43 (T): H 8.659 8.659 8.686 -0.027 RESID 44 (C): N 120.754 120.754 124.667 -3.913 RESID 44 (C): HA 5.329 5.329 5.187 0.142 RESID 44 (C): CA 52.398 52.398 59.504 -7.106 RESID 44 (C): CB 36.766 36.766 26.425 10.341 RESID 44 (C): H 8.404 8.404 8.775 -0.371 RESID 45 (Q): N 121.589 121.589 124.372 -2.783 RESID 45 (Q): HA 4.695 4.695 4.866 -0.171 RESID 45 (Q): CA 51.495 51.495 53.414 -1.919 RESID 45 (Q): CB 31.136 31.136 33.892 -2.756 RESID 45 (Q): H 9.247 9.247 8.971 0.276 RESID 46 (V): N 119.594 119.594 120.230 -0.636 RESID 46 (V): HA 4.149 4.149 4.061 0.088 RESID 46 (V): CA 61.358 61.358 63.874 -2.516 RESID 46 (V): CB 29.629 29.629 32.456 -2.827 RESID 46 (V): H 8.703 8.703 8.786 -0.083 RESID 47 (T): N 118.278 118.278 117.338 0.940 RESID 47 (T): HA 4.169 4.169 3.705 0.464 RESID 47 (T): CA 59.491 59.491 62.758 -3.267 RESID 47 (T): CB 66.789 66.789 67.583 -0.794 RESID 47 (T): H 8.002 8.002 8.354 -0.352 RESID 48 (E): HA 4.462 4.462 4.404 0.058 RESID 49 (S): N 114.478 114.478 115.628 -1.150 RESID 49 (S): HA 4.291 4.291 4.439 -0.148 RESID 49 (S): CA 51.081 51.081 58.801 -7.720 RESID 49 (S): CB 60.846 60.846 63.935 -3.089 RESID 49 (S): H 8.304 8.304 8.309 -0.005 RESID 50 (D): N 118.750 118.750 120.872 -2.122 RESID 50 (D): HA 4.581 4.581 4.672 -0.091 RESID 50 (D): CA 51.426 51.426 54.079 -2.653 RESID 50 (D): CB 37.727 37.727 39.005 -1.278 RESID 50 (D): H 8.469 8.469 8.508 -0.039 RESID 51 (K): N 120.789 120.789 119.947 0.842 RESID 51 (K): HA 4.459 4.459 4.562 -0.103 RESID 51 (K): CA 52.869 52.869 55.810 -2.941 RESID 51 (K): CB 26.190 26.190 35.737 -9.547 RESID 51 (K): H 7.824 7.824 7.382 0.442 RESID 52 (V): N 116.071 116.071 118.500 -2.429 RESID 52 (V): HA 4.303 4.303 4.233 0.070 RESID 52 (V): CA 57.941 57.941 60.228 -2.287 RESID 52 (V): CB 31.464 31.464 33.715 -2.251 RESID 52 (V): H 7.653 7.653 8.104 -0.451 RESID 53 (N): N 123.498 123.498 123.172 0.326 RESID 53 (N): HA 4.374 4.374 4.637 -0.263 RESID 53 (N): CA 52.763 52.763 53.811 -1.048 RESID 53 (N): CB 37.419 37.419 39.534 -2.115 RESID 53 (N): H 8.495 8.495 8.852 -0.357 RESID 54 (K): N 127.289 127.289 120.395 6.894 RESID 54 (K): HA 4.344 4.344 4.203 0.141 RESID 54 (K): CA 53.397 53.397 57.075 -3.678 RESID 54 (K): CB 29.422 29.422 31.992 -2.570 RESID 54 (K): H 10.155 10.155 8.490 1.665 RESID 55 (C): N 124.019 124.019 123.309 0.710 RESID 55 (C): HA 4.689 4.689 4.910 -0.221 RESID 55 (C): CA 52.235 52.235 57.052 -4.817 RESID 55 (C): CB 40.134 40.134 27.640 12.494 RESID 55 (C): H 8.698 8.698 8.152 0.546 RESID 57 (P): HA 4.589 4.589 4.355 0.234 RESID 57 (P): CB 29.744 29.744 32.080 -2.336 RESID 58 (A): N 123.825 123.825 121.804 2.021 RESID 58 (A): HA 4.351 4.351 4.386 -0.035 RESID 58 (A): CA 49.557 49.557 51.739 -2.182 RESID 58 (A): CB 16.910 16.910 20.570 -3.660 RESID 58 (A): H 8.426 8.426 8.111 0.315 N HA C CA CB H RESID 3 (P): ----- -0.382 ----- -11.499 -3.357 ----- RESID 4 (V): 9.416 -0.264 ----- -2.277 -3.556 0.290 RESID 5 (G): 0.294 ----- ----- -1.832 ----- 0.070 RESID 6 (N): 2.114 0.055 ----- -2.344 -1.356 1.131 RESID 7 (N): 1.321 0.634 ----- -2.611 1.056 0.574 RESID 8 (K): 2.297 -0.327 ----- -1.990 -3.095 0.859 RESID 9 (C): -7.516 -0.302 ----- -7.393 7.069 -1.373 RESID 10 (W): -6.342 0.451 ----- -4.904 -4.090 0.385 RESID 11 (A): -3.914 -0.039 ----- -2.344 -2.508 -0.555 RESID 12 (I): -1.650 -0.213 ----- -1.943 -0.684 -0.258 RESID 13 (G): -2.342 ----- ----- -2.894 ----- 0.789 RESID 14 (T): 0.650 -0.607 ----- -0.048 -2.857 0.056 RESID 15 (T): 7.712 0.242 ----- -1.066 -2.668 0.293 RESID 16 (C): -0.503 1.199 ----- -6.520 16.382 0.323 RESID 17 (S): -2.545 0.105 ----- -1.132 -1.324 1.383 RESID 18 (D): -2.419 0.415 ----- -5.486 1.188 -0.295 RESID 19 (D): 3.674 -0.027 ----- 0.562 -2.987 0.144 RESID 20 (C): 3.388 0.598 ----- -6.992 10.488 0.688 RESID 21 (D): 0.336 -0.860 ----- -3.684 -2.183 -0.213 RESID 22 (C): -3.331 0.400 ----- -9.774 7.537 -0.911 RESID 23 (C): -0.794 ----- ----- ----- ----- 2.496 RESID 24 (P): ----- -0.365 ----- -1.882 5.202 ----- RESID 25 (E): -0.147 0.427 ----- -4.042 -3.068 0.185 RESID 26 (H): 7.985 -0.021 ----- -5.939 0.762 0.518 RESID 27 (H): -1.450 -0.195 ----- -2.215 -2.165 0.001 RESID 28 (C): 1.792 0.238 ----- -5.865 8.819 1.017 RESID 29 (H): 7.468 -0.006 ----- -1.902 -2.422 -0.041 RESID 30 (C): -1.333 0.044 ----- -7.484 15.963 -0.571 RESID 31 (P): ----- -0.278 ----- -2.369 -3.282 ----- RESID 32 (A): 1.746 -0.229 ----- -2.242 -3.649 -0.169 RESID 33 (G): 0.541 ----- ----- -2.158 ----- 0.127 RESID 34 (K): -0.938 -0.038 ----- 4.733 -3.055 -0.834 RESID 35 (W): -2.534 ----- ----- ----- -1.350 -0.263 RESID 36 (L): 8.510 0.762 ----- -4.597 -0.703 -0.678 RESID 37 (P): ----- 0.251 ----- -5.432 ----- ----- RESID 38 (G): 1.442 ----- ----- -2.965 ----- 0.319 RESID 39 (L): -1.927 0.473 ----- -1.823 -2.078 0.221 RESID 40 (F): -4.789 0.221 ----- -3.944 -1.419 0.136 RESID 41 (R): -2.742 -0.140 ----- -1.987 -5.047 -0.467 RESID 42 (C): 5.632 0.010 ----- -3.400 13.651 0.177 RESID 43 (T): -1.350 0.495 ----- -2.121 1.045 -0.027 RESID 44 (C): -3.913 0.142 ----- -7.106 10.341 -0.371 RESID 45 (Q): -2.783 -0.171 ----- -1.919 -2.756 0.276 RESID 46 (V): -0.636 0.088 ----- -2.516 -2.827 -0.083 RESID 47 (T): 0.940 0.464 ----- -3.267 -0.794 -0.352 RESID 48 (E): ----- 0.058 ----- ----- ----- ----- RESID 49 (S): -1.150 -0.148 ----- -7.720 -3.089 -0.005 RESID 50 (D): -2.122 -0.091 ----- -2.653 -1.278 -0.039 RESID 51 (K): 0.842 -0.103 ----- -2.941 -9.547 0.442 RESID 52 (V): -2.429 0.070 ----- -2.287 -2.251 -0.451 RESID 53 (N): 0.326 -0.263 ----- -1.048 -2.115 -0.357 RESID 54 (K): 6.894 0.141 ----- -3.678 -2.570 1.665 RESID 55 (C): 0.710 -0.221 ----- -4.817 12.494 0.546 RESID 57 (P): ----- 0.234 ----- ----- -2.336 ----- RESID 58 (A): 2.021 -0.035 ----- -2.182 -3.660 0.315 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 50 Average Difference: -0.223 +/- 3.843 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 58 Average Difference: -0.076 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.364 ppm Count: 51 Average Difference: 3.450 +/- 2.699 ppm DATA CS_STAT_INFO CB RMS: 5.825 ppm Count: 48 Average Difference: -0.414 +/- 5.872 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 50 Average Difference: -0.140 +/- 0.665 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.755 -3.072 RESID 2 (T): HA 4.483 4.483 4.514 -0.031 RESID 2 (T): H 8.031 8.031 8.049 -0.018 RESID 3 (P): HA 4.312 4.312 4.520 -0.208 RESID 3 (P): CA 51.149 51.149 62.636 -11.487 RESID 3 (P): CB 29.323 29.323 32.262 -2.939 RESID 4 (V): N 120.622 120.622 115.699 4.923 RESID 4 (V): HA 4.270 4.270 4.273 -0.003 RESID 4 (V): CA 58.505 58.505 62.196 -3.691 RESID 4 (V): CB 31.307 31.307 32.185 -0.878 RESID 4 (V): H 8.113 8.113 8.171 -0.058 RESID 5 (G): N 115.132 115.132 109.632 5.500 RESID 5 (G): CA 44.133 44.133 45.021 -0.888 RESID 5 (G): H 8.736 8.736 8.136 0.600 RESID 6 (N): N 123.501 123.501 117.789 5.712 RESID 6 (N): HA 4.728 4.728 4.382 0.346 RESID 6 (N): CA 50.698 50.698 54.792 -4.094 RESID 6 (N): CB 36.797 36.797 38.418 -1.621 RESID 6 (N): H 9.148 9.148 8.642 0.506 RESID 7 (N): N 118.968 118.968 118.162 0.806 RESID 7 (N): HA 5.295 5.295 4.691 0.604 RESID 7 (N): CA 51.671 51.671 53.854 -2.183 RESID 7 (N): CB 39.601 39.601 38.447 1.154 RESID 7 (N): H 8.515 8.515 8.121 0.394 RESID 8 (K): N 123.142 123.142 121.581 1.561 RESID 8 (K): HA 3.809 3.809 4.180 -0.371 RESID 8 (K): CA 55.264 55.264 57.248 -1.984 RESID 8 (K): CB 29.383 29.383 32.803 -3.420 RESID 8 (K): H 9.294 9.294 8.337 0.957 RESID 9 (C): N 111.161 111.161 119.628 -8.467 RESID 9 (C): HA 4.070 4.070 4.169 -0.099 RESID 9 (C): CA 51.847 51.847 58.946 -7.099 RESID 9 (C): CB 32.263 32.263 25.129 7.134 RESID 9 (C): H 6.690 6.690 7.868 -1.178 RESID 10 (W): N 119.159 119.159 126.683 -7.524 RESID 10 (W): HA 4.937 4.937 4.507 0.430 RESID 10 (W): CA 53.032 53.032 57.820 -4.788 RESID 10 (W): CB 26.379 26.379 30.799 -4.420 RESID 10 (W): H 8.232 8.232 8.125 0.107 RESID 11 (A): N 119.150 119.150 122.279 -3.129 RESID 11 (A): HA 4.352 4.352 4.287 0.065 RESID 11 (A): CA 49.381 49.381 51.760 -2.379 RESID 11 (A): CB 17.253 17.253 19.391 -2.138 RESID 11 (A): H 8.159 8.159 8.440 -0.281 RESID 12 (I): N 121.974 121.974 124.175 -2.201 RESID 12 (I): HA 3.599 3.599 3.829 -0.230 RESID 12 (I): CA 59.657 59.657 63.345 -3.688 RESID 12 (I): CB 34.763 34.763 36.560 -1.797 RESID 12 (I): H 8.448 8.448 8.727 -0.279 RESID 13 (G): N 114.867 114.867 116.368 -1.501 RESID 13 (G): CA 41.954 41.954 44.858 -2.904 RESID 13 (G): H 9.649 9.649 8.969 0.680 RESID 14 (T): N 118.155 118.155 116.467 1.688 RESID 14 (T): HA 4.049 4.049 4.707 -0.658 RESID 14 (T): CA 61.464 61.464 60.454 1.010 RESID 14 (T): CB 67.426 67.426 70.706 -3.280 RESID 14 (T): H 8.076 8.076 7.983 0.093 RESID 15 (T): N 123.193 123.193 116.807 6.386 RESID 15 (T): HA 4.824 4.824 4.216 0.608 RESID 15 (T): CA 61.148 61.148 63.364 -2.216 RESID 15 (T): CB 66.798 66.798 69.369 -2.571 RESID 15 (T): H 8.498 8.498 8.262 0.236 RESID 16 (C): N 119.932 119.932 121.066 -1.134 RESID 16 (C): HA 5.510 5.510 4.398 1.112 RESID 16 (C): CA 50.274 50.274 56.788 -6.514 RESID 16 (C): CB 45.557 45.557 29.109 16.448 RESID 16 (C): H 8.384 8.384 7.920 0.464 RESID 17 (S): N 114.553 114.553 118.788 -4.235 RESID 17 (S): HA 4.676 4.676 4.518 0.158 RESID 17 (S): CA 56.391 56.391 57.465 -1.074 RESID 17 (S): CB 62.251 62.251 63.205 -0.954 RESID 17 (S): H 9.853 9.853 8.241 1.612 RESID 18 (D): N 119.019 119.019 120.032 -1.013 RESID 18 (D): HA 4.630 4.630 4.346 0.284 RESID 18 (D): CA 50.649 50.649 55.840 -5.191 RESID 18 (D): CB 41.339 41.339 40.590 0.750 RESID 18 (D): H 7.767 7.767 7.766 0.001 RESID 19 (D): N 121.627 121.627 116.871 4.756 RESID 19 (D): HA 4.246 4.246 4.317 -0.071 RESID 19 (D): CA 55.706 55.706 55.107 0.599 RESID 19 (D): CB 37.099 37.099 39.796 -2.697 RESID 19 (D): H 8.916 8.916 8.565 0.351 RESID 20 (C): N 117.427 117.427 113.388 4.039 RESID 20 (C): HA 4.689 4.689 4.026 0.663 RESID 20 (C): CA 52.798 52.798 59.364 -6.566 RESID 20 (C): CB 36.331 36.331 25.374 10.957 RESID 20 (C): H 9.308 9.308 8.477 0.831 RESID 21 (D): N 120.031 120.031 119.611 0.420 RESID 21 (D): HA 3.728 3.728 4.591 -0.863 RESID 21 (D): CA 53.926 53.926 56.499 -2.573 RESID 21 (D): CB 39.032 39.032 40.862 -1.830 RESID 21 (D): H 7.897 7.897 8.172 -0.275 RESID 22 (C): N 112.949 112.949 115.264 -2.315 RESID 22 (C): HA 5.274 5.274 4.633 0.641 RESID 22 (C): CA 48.641 48.641 58.422 -9.781 RESID 22 (C): CB 36.172 36.172 28.776 7.396 RESID 22 (C): H 7.120 7.120 8.066 -0.946 RESID 23 (C): N 124.612 124.612 123.657 0.955 RESID 23 (C): H 11.256 11.256 8.639 2.617 RESID 24 (P): HA 4.046 4.046 4.593 -0.547 RESID 24 (P): CA 63.522 63.522 64.774 -1.252 RESID 24 (P): CB 37.298 37.298 32.278 5.020 RESID 25 (E): N 114.549 114.549 115.964 -1.415 RESID 25 (E): HA 4.355 4.355 4.465 -0.110 RESID 25 (E): CA 54.444 54.444 56.204 -1.760 RESID 25 (E): CB 25.751 25.751 30.011 -4.260 RESID 25 (E): H 9.041 9.041 8.797 0.244 RESID 26 (H): N 123.352 123.352 117.090 6.262 RESID 26 (H): HA 5.408 5.408 5.279 0.129 RESID 26 (H): CA 50.399 50.399 55.275 -4.876 RESID 26 (H): CB 33.143 33.143 33.492 -0.349 RESID 26 (H): H 8.118 8.118 7.562 0.556 RESID 27 (H): N 112.923 112.923 113.087 -0.164 RESID 27 (H): HA 4.644 4.644 4.888 -0.244 RESID 27 (H): CA 52.622 52.622 55.038 -2.416 RESID 27 (H): CB 28.231 28.231 31.305 -3.074 RESID 27 (H): H 9.365 9.365 8.530 0.835 RESID 28 (C): N 121.103 121.103 122.505 -1.402 RESID 28 (C): HA 4.803 4.803 4.810 -0.007 RESID 28 (C): CA 52.733 52.733 58.717 -5.984 RESID 28 (C): CB 34.784 34.784 25.756 9.028 RESID 28 (C): H 9.499 9.499 8.758 0.741 RESID 29 (H): N 132.381 132.381 126.558 5.823 RESID 29 (H): HA 4.524 4.524 4.626 -0.102 RESID 29 (H): CA 53.855 53.855 56.846 -2.991 RESID 29 (H): CB 28.973 28.973 31.380 -2.407 RESID 29 (H): H 8.938 8.938 8.784 0.154 RESID 30 (C): N 127.165 127.165 127.515 -0.350 RESID 30 (C): HA 5.146 5.146 4.703 0.443 RESID 30 (C): CA 48.824 48.824 55.367 -6.543 RESID 30 (C): CB 41.470 41.470 26.127 15.343 RESID 30 (C): H 8.400 8.400 8.543 -0.143 RESID 31 (P): HA 4.276 4.276 4.323 -0.047 RESID 31 (P): CA 60.702 60.702 62.815 -2.113 RESID 31 (P): CB 29.441 29.441 32.436 -2.995 RESID 32 (A): N 122.630 122.630 120.883 1.747 RESID 32 (A): HA 4.430 4.430 4.697 -0.267 RESID 32 (A): CA 49.453 49.453 51.057 -1.604 RESID 32 (A): CB 16.936 16.936 22.043 -5.107 RESID 32 (A): H 8.367 8.367 8.091 0.276 RESID 33 (G): N 107.375 107.375 107.449 -0.074 RESID 33 (G): CA 42.443 42.443 44.724 -2.281 RESID 33 (G): H 8.097 8.097 8.448 -0.351 RESID 34 (K): N 119.653 119.653 121.110 -1.457 RESID 34 (K): HA 4.314 4.314 4.116 0.198 RESID 34 (K): CA 61.156 61.156 56.109 5.046 RESID 34 (K): CB 30.378 30.378 32.958 -2.579 RESID 34 (K): H 7.852 7.852 8.281 -0.429 RESID 35 (W): N 122.428 122.428 122.186 0.242 RESID 35 (W): CB 27.248 27.248 28.336 -1.088 RESID 35 (W): H 8.130 8.130 8.210 -0.080 RESID 36 (L): N 125.209 125.209 124.457 0.752 RESID 36 (L): HA 4.549 4.549 3.819 0.730 RESID 36 (L): CA 50.156 50.156 55.046 -4.890 RESID 36 (L): CB 40.225 40.225 41.350 -1.125 RESID 36 (L): H 7.460 7.460 7.870 -0.410 RESID 37 (P): HA 4.301 4.301 4.422 -0.121 RESID 37 (P): CA 56.645 56.645 62.705 -6.060 RESID 38 (G): N 109.686 109.686 107.436 2.250 RESID 38 (G): CA 42.884 42.884 44.728 -1.844 RESID 38 (G): H 8.480 8.480 8.268 0.212 RESID 39 (L): N 121.083 121.083 123.768 -2.685 RESID 39 (L): HA 4.360 4.360 4.157 0.203 RESID 39 (L): CA 52.798 52.798 55.218 -2.420 RESID 39 (L): CB 40.369 40.369 41.567 -1.198 RESID 39 (L): H 7.847 7.847 8.316 -0.469 RESID 40 (F): N 118.886 118.886 125.918 -7.032 RESID 40 (F): HA 4.574 4.574 4.418 0.156 RESID 40 (F): CA 54.489 54.489 57.362 -2.873 RESID 40 (F): CB 37.271 37.271 40.291 -3.020 RESID 40 (F): H 7.868 7.868 8.166 -0.298 RESID 41 (R): N 121.171 121.171 120.983 0.188 RESID 41 (R): HA 4.416 4.416 4.178 0.238 RESID 41 (R): CA 52.974 52.974 56.022 -3.048 RESID 41 (R): CB 29.148 29.148 30.125 -0.977 RESID 41 (R): H 7.888 7.888 8.106 -0.218 RESID 42 (C): N 123.035 123.035 119.946 3.089 RESID 42 (C): HA 5.446 5.446 5.159 0.287 RESID 42 (C): CA 53.979 53.979 57.669 -3.690 RESID 42 (C): CB 45.543 45.543 28.869 16.674 RESID 42 (C): H 8.731 8.731 8.582 0.149 RESID 43 (T): N 111.223 111.223 110.334 0.889 RESID 43 (T): HA 5.402 5.402 4.736 0.666 RESID 43 (T): CA 57.581 57.581 60.572 -2.991 RESID 43 (T): CB 71.715 71.715 71.231 0.484 RESID 43 (T): H 8.659 8.659 8.648 0.011 RESID 44 (C): N 120.754 120.754 123.768 -3.014 RESID 44 (C): HA 5.329 5.329 5.093 0.236 RESID 44 (C): CA 52.398 52.398 59.361 -6.963 RESID 44 (C): CB 36.766 36.766 26.418 10.348 RESID 44 (C): H 8.404 8.404 8.941 -0.537 RESID 45 (Q): N 121.589 121.589 124.553 -2.964 RESID 45 (Q): HA 4.695 4.695 4.828 -0.133 RESID 45 (Q): CA 51.495 51.495 53.541 -2.046 RESID 45 (Q): CB 31.136 31.136 33.130 -1.994 RESID 45 (Q): H 9.247 9.247 8.888 0.359 RESID 46 (V): N 119.594 119.594 122.232 -2.638 RESID 46 (V): HA 4.149 4.149 3.104 1.045 RESID 46 (V): CA 61.358 61.358 61.776 -0.418 RESID 46 (V): CB 29.629 29.629 32.261 -2.632 RESID 46 (V): H 8.703 8.703 8.399 0.304 RESID 47 (T): N 118.278 118.278 121.704 -3.426 RESID 47 (T): HA 4.169 4.169 4.691 -0.522 RESID 47 (T): CA 59.491 59.491 61.612 -2.121 RESID 47 (T): CB 66.789 66.789 70.047 -3.258 RESID 47 (T): H 8.002 8.002 8.314 -0.312 RESID 48 (E): HA 4.462 4.462 4.161 0.301 RESID 49 (S): N 114.478 114.478 113.968 0.510 RESID 49 (S): HA 4.291 4.291 4.545 -0.254 RESID 49 (S): CA 51.081 51.081 58.074 -6.993 RESID 49 (S): CB 60.846 60.846 64.003 -3.157 RESID 49 (S): H 8.304 8.304 7.665 0.639 RESID 50 (D): N 118.750 118.750 122.117 -3.367 RESID 50 (D): HA 4.581 4.581 4.708 -0.127 RESID 50 (D): CA 51.426 51.426 54.066 -2.640 RESID 50 (D): CB 37.727 37.727 39.887 -2.160 RESID 50 (D): H 8.469 8.469 8.554 -0.085 RESID 51 (K): N 120.789 120.789 121.613 -0.824 RESID 51 (K): HA 4.459 4.459 4.491 -0.032 RESID 51 (K): CA 52.869 52.869 55.686 -2.817 RESID 51 (K): CB 26.190 26.190 32.041 -5.851 RESID 51 (K): H 7.824 7.824 7.491 0.333 RESID 52 (V): N 116.071 116.071 121.430 -5.359 RESID 52 (V): HA 4.303 4.303 4.941 -0.638 RESID 52 (V): CA 57.941 57.941 59.969 -2.028 RESID 52 (V): CB 31.464 31.464 33.749 -2.285 RESID 52 (V): H 7.653 7.653 7.998 -0.345 RESID 53 (N): N 123.498 123.498 117.648 5.850 RESID 53 (N): HA 4.374 4.374 4.846 -0.472 RESID 53 (N): CA 52.763 52.763 52.286 0.477 RESID 53 (N): CB 37.419 37.419 38.970 -1.551 RESID 53 (N): H 8.495 8.495 8.265 0.230 RESID 54 (K): N 127.289 127.289 118.452 8.837 RESID 54 (K): HA 4.344 4.344 4.056 0.288 RESID 54 (K): CA 53.397 53.397 57.938 -4.541 RESID 54 (K): CB 29.422 29.422 32.046 -2.624 RESID 54 (K): H 10.155 10.155 8.283 1.872 RESID 55 (C): N 124.019 124.019 118.488 5.531 RESID 55 (C): HA 4.689 4.689 4.458 0.231 RESID 55 (C): CA 52.235 52.235 57.646 -5.411 RESID 55 (C): CB 40.134 40.134 26.960 13.174 RESID 55 (C): H 8.698 8.698 8.168 0.530 RESID 57 (P): HA 4.589 4.589 4.333 0.256 RESID 57 (P): CB 29.744 29.744 29.285 0.459 RESID 58 (A): N 123.825 123.825 123.357 0.468 RESID 58 (A): HA 4.351 4.351 3.855 0.496 RESID 58 (A): CA 49.557 49.557 54.105 -4.548 RESID 58 (A): CB 16.910 16.910 17.753 -0.843 RESID 58 (A): H 8.426 8.426 8.769 -0.343 N HA C CA CB H RESID 3 (P): ----- -0.208 ----- -11.487 -2.939 ----- RESID 4 (V): 4.923 -0.003 ----- -3.691 -0.878 -0.058 RESID 5 (G): 5.500 ----- ----- -0.888 ----- 0.600 RESID 6 (N): 5.712 0.346 ----- -4.094 -1.621 0.506 RESID 7 (N): 0.806 0.604 ----- -2.183 1.154 0.394 RESID 8 (K): 1.561 -0.371 ----- -1.984 -3.420 0.957 RESID 9 (C): -8.467 -0.099 ----- -7.099 7.134 -1.178 RESID 10 (W): -7.524 0.430 ----- -4.788 -4.420 0.107 RESID 11 (A): -3.129 0.065 ----- -2.379 -2.138 -0.281 RESID 12 (I): -2.201 -0.230 ----- -3.688 -1.797 -0.279 RESID 13 (G): -1.501 ----- ----- -2.904 ----- 0.680 RESID 14 (T): 1.688 -0.658 ----- 1.010 -3.280 0.093 RESID 15 (T): 6.386 0.608 ----- -2.216 -2.571 0.236 RESID 16 (C): -1.134 1.112 ----- -6.514 16.448 0.464 RESID 17 (S): -4.235 0.158 ----- -1.074 -0.954 1.612 RESID 18 (D): -1.013 0.284 ----- -5.191 0.750 0.001 RESID 19 (D): 4.756 -0.071 ----- 0.599 -2.697 0.351 RESID 20 (C): 4.039 0.663 ----- -6.566 10.957 0.831 RESID 21 (D): 0.420 -0.863 ----- -2.573 -1.830 -0.275 RESID 22 (C): -2.315 0.641 ----- -9.781 7.396 -0.946 RESID 23 (C): 0.955 ----- ----- ----- ----- 2.617 RESID 24 (P): ----- -0.547 ----- -1.252 5.020 ----- RESID 25 (E): -1.415 -0.110 ----- -1.760 -4.260 0.244 RESID 26 (H): 6.262 0.129 ----- -4.876 -0.349 0.556 RESID 27 (H): -0.164 -0.244 ----- -2.416 -3.074 0.835 RESID 28 (C): -1.402 -0.007 ----- -5.984 9.028 0.741 RESID 29 (H): 5.823 -0.102 ----- -2.991 -2.407 0.154 RESID 30 (C): -0.350 0.443 ----- -6.543 15.343 -0.143 RESID 31 (P): ----- -0.047 ----- -2.113 -2.995 ----- RESID 32 (A): 1.747 -0.267 ----- -1.604 -5.107 0.276 RESID 33 (G): -0.074 ----- ----- -2.281 ----- -0.351 RESID 34 (K): -1.457 0.198 ----- 5.046 -2.579 -0.429 RESID 35 (W): 0.242 ----- ----- ----- -1.088 -0.080 RESID 36 (L): 0.752 0.730 ----- -4.890 -1.125 -0.410 RESID 37 (P): ----- -0.121 ----- -6.060 ----- ----- RESID 38 (G): 2.250 ----- ----- -1.844 ----- 0.212 RESID 39 (L): -2.685 0.203 ----- -2.420 -1.198 -0.469 RESID 40 (F): -7.032 0.156 ----- -2.873 -3.020 -0.298 RESID 41 (R): 0.188 0.238 ----- -3.048 -0.977 -0.218 RESID 42 (C): 3.089 0.287 ----- -3.690 16.674 0.149 RESID 43 (T): 0.889 0.666 ----- -2.991 0.484 0.011 RESID 44 (C): -3.014 0.236 ----- -6.963 10.348 -0.537 RESID 45 (Q): -2.964 -0.133 ----- -2.046 -1.994 0.359 RESID 46 (V): -2.638 1.045 ----- -0.418 -2.632 0.304 RESID 47 (T): -3.426 -0.522 ----- -2.121 -3.258 -0.312 RESID 48 (E): ----- 0.301 ----- ----- ----- ----- RESID 49 (S): 0.510 -0.254 ----- -6.993 -3.157 0.639 RESID 50 (D): -3.367 -0.127 ----- -2.640 -2.160 -0.085 RESID 51 (K): -0.824 -0.032 ----- -2.817 -5.851 0.333 RESID 52 (V): -5.359 -0.638 ----- -2.028 -2.285 -0.345 RESID 53 (N): 5.850 -0.472 ----- 0.477 -1.551 0.230 RESID 54 (K): 8.837 0.288 ----- -4.541 -2.624 1.872 RESID 55 (C): 5.531 0.231 ----- -5.411 13.174 0.530 RESID 57 (P): ----- 0.256 ----- ----- 0.459 ----- RESID 58 (A): 0.468 0.496 ----- -4.548 -0.843 -0.343 DATA CS_STAT_INFO N RMS: 3.821 ppm Count: 50 Average Difference: -0.168 +/- 3.856 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 58 Average Difference: -0.063 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.340 ppm Count: 51 Average Difference: 3.375 +/- 2.756 ppm DATA CS_STAT_INFO CB RMS: 5.870 ppm Count: 48 Average Difference: -0.652 +/- 5.896 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 50 Average Difference: -0.197 +/- 0.657 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 114.404 -1.721 RESID 2 (T): HA 4.483 4.483 4.703 -0.220 RESID 2 (T): H 8.031 8.031 8.063 -0.032 RESID 3 (P): HA 4.312 4.312 4.670 -0.358 RESID 3 (P): CA 51.149 51.149 62.642 -11.493 RESID 3 (P): CB 29.323 29.323 33.133 -3.810 RESID 4 (V): N 120.622 120.622 117.312 3.310 RESID 4 (V): HA 4.270 4.270 4.393 -0.123 RESID 4 (V): CA 58.505 58.505 61.229 -2.724 RESID 4 (V): CB 31.307 31.307 33.492 -2.185 RESID 4 (V): H 8.113 8.113 8.131 -0.018 RESID 5 (G): N 115.132 115.132 110.418 4.714 RESID 5 (G): CA 44.133 44.133 44.725 -0.592 RESID 5 (G): H 8.736 8.736 8.329 0.407 RESID 6 (N): N 123.501 123.501 120.508 2.993 RESID 6 (N): HA 4.728 4.728 4.298 0.430 RESID 6 (N): CA 50.698 50.698 54.599 -3.901 RESID 6 (N): CB 36.797 36.797 38.651 -1.854 RESID 6 (N): H 9.148 9.148 8.940 0.208 RESID 7 (N): N 118.968 118.968 117.332 1.636 RESID 7 (N): HA 5.295 5.295 4.636 0.659 RESID 7 (N): CA 51.671 51.671 54.111 -2.440 RESID 7 (N): CB 39.601 39.601 38.373 1.228 RESID 7 (N): H 8.515 8.515 8.288 0.227 RESID 8 (K): N 123.142 123.142 121.875 1.267 RESID 8 (K): HA 3.809 3.809 4.177 -0.368 RESID 8 (K): CA 55.264 55.264 57.088 -1.824 RESID 8 (K): CB 29.383 29.383 32.983 -3.600 RESID 8 (K): H 9.294 9.294 8.166 1.128 RESID 9 (C): N 111.161 111.161 118.644 -7.483 RESID 9 (C): HA 4.070 4.070 4.029 0.041 RESID 9 (C): CA 51.847 51.847 58.684 -6.837 RESID 9 (C): CB 32.263 32.263 24.669 7.594 RESID 9 (C): H 6.690 6.690 7.872 -1.182 RESID 10 (W): N 119.159 119.159 124.931 -5.772 RESID 10 (W): HA 4.937 4.937 4.753 0.184 RESID 10 (W): CA 53.032 53.032 52.985 0.047 RESID 10 (W): CB 26.379 26.379 28.931 -2.552 RESID 10 (W): H 8.232 8.232 7.369 0.863 RESID 11 (A): N 119.150 119.150 123.512 -4.362 RESID 11 (A): HA 4.352 4.352 4.299 0.053 RESID 11 (A): CA 49.381 49.381 52.060 -2.679 RESID 11 (A): CB 17.253 17.253 18.788 -1.535 RESID 11 (A): H 8.159 8.159 8.311 -0.152 RESID 12 (I): N 121.974 121.974 121.940 0.034 RESID 12 (I): HA 3.599 3.599 3.825 -0.226 RESID 12 (I): CA 59.657 59.657 62.593 -2.936 RESID 12 (I): CB 34.763 34.763 35.622 -0.859 RESID 12 (I): H 8.448 8.448 8.444 0.004 RESID 13 (G): N 114.867 114.867 115.887 -1.020 RESID 13 (G): CA 41.954 41.954 44.904 -2.950 RESID 13 (G): H 9.649 9.649 8.627 1.022 RESID 14 (T): N 118.155 118.155 117.501 0.654 RESID 14 (T): HA 4.049 4.049 4.061 -0.012 RESID 14 (T): CA 61.464 61.464 62.819 -1.355 RESID 14 (T): CB 67.426 67.426 68.247 -0.821 RESID 14 (T): H 8.076 8.076 7.660 0.416 RESID 15 (T): N 123.193 123.193 117.191 6.002 RESID 15 (T): HA 4.824 4.824 4.359 0.465 RESID 15 (T): CA 61.148 61.148 63.615 -2.467 RESID 15 (T): CB 66.798 66.798 69.359 -2.561 RESID 15 (T): H 8.498 8.498 8.108 0.390 RESID 16 (C): N 119.932 119.932 123.883 -3.951 RESID 16 (C): HA 5.510 5.510 5.018 0.492 RESID 16 (C): CA 50.274 50.274 58.244 -7.970 RESID 16 (C): CB 45.557 45.557 28.797 16.760 RESID 16 (C): H 8.384 8.384 8.535 -0.151 RESID 17 (S): N 114.553 114.553 118.834 -4.281 RESID 17 (S): HA 4.676 4.676 4.725 -0.049 RESID 17 (S): CA 56.391 56.391 58.368 -1.977 RESID 17 (S): CB 62.251 62.251 63.546 -1.295 RESID 17 (S): H 9.853 9.853 8.550 1.303 RESID 18 (D): N 119.019 119.019 121.560 -2.541 RESID 18 (D): HA 4.630 4.630 4.264 0.366 RESID 18 (D): CA 50.649 50.649 56.414 -5.765 RESID 18 (D): CB 41.339 41.339 40.626 0.713 RESID 18 (D): H 7.767 7.767 8.261 -0.494 RESID 19 (D): N 121.627 121.627 118.076 3.551 RESID 19 (D): HA 4.246 4.246 4.273 -0.027 RESID 19 (D): CA 55.706 55.706 55.255 0.451 RESID 19 (D): CB 37.099 37.099 40.555 -3.456 RESID 19 (D): H 8.916 8.916 8.662 0.254 RESID 20 (C): N 117.427 117.427 114.502 2.925 RESID 20 (C): HA 4.689 4.689 3.988 0.701 RESID 20 (C): CA 52.798 52.798 59.703 -6.905 RESID 20 (C): CB 36.331 36.331 25.910 10.421 RESID 20 (C): H 9.308 9.308 8.575 0.733 RESID 21 (D): N 120.031 120.031 118.886 1.145 RESID 21 (D): HA 3.728 3.728 4.042 -0.314 RESID 21 (D): CA 53.926 53.926 56.258 -2.332 RESID 21 (D): CB 39.032 39.032 40.052 -1.020 RESID 21 (D): H 7.897 7.897 7.830 0.067 RESID 22 (C): N 112.949 112.949 113.675 -0.726 RESID 22 (C): HA 5.274 5.274 4.124 1.150 RESID 22 (C): CA 48.641 48.641 57.558 -8.917 RESID 22 (C): CB 36.172 36.172 31.131 5.041 RESID 22 (C): H 7.120 7.120 7.366 -0.246 RESID 23 (C): N 124.612 124.612 119.960 4.652 RESID 23 (C): H 11.256 11.256 8.687 2.569 RESID 24 (P): HA 4.046 4.046 4.286 -0.240 RESID 24 (P): CA 63.522 63.522 64.690 -1.168 RESID 24 (P): CB 37.298 37.298 32.010 5.288 RESID 25 (E): N 114.549 114.549 114.761 -0.212 RESID 25 (E): HA 4.355 4.355 4.423 -0.068 RESID 25 (E): CA 54.444 54.444 55.757 -1.313 RESID 25 (E): CB 25.751 25.751 29.303 -3.552 RESID 25 (E): H 9.041 9.041 8.544 0.497 RESID 26 (H): N 123.352 123.352 118.566 4.786 RESID 26 (H): HA 5.408 5.408 5.457 -0.049 RESID 26 (H): CA 50.399 50.399 55.391 -4.992 RESID 26 (H): CB 33.143 33.143 33.418 -0.275 RESID 26 (H): H 8.118 8.118 7.480 0.638 RESID 27 (H): N 112.923 112.923 113.629 -0.706 RESID 27 (H): HA 4.644 4.644 4.984 -0.340 RESID 27 (H): CA 52.622 52.622 54.908 -2.286 RESID 27 (H): CB 28.231 28.231 32.076 -3.845 RESID 27 (H): H 9.365 9.365 9.379 -0.014 RESID 28 (C): N 121.103 121.103 119.247 1.856 RESID 28 (C): HA 4.803 4.803 4.974 -0.171 RESID 28 (C): CA 52.733 52.733 59.283 -6.550 RESID 28 (C): CB 34.784 34.784 27.620 7.163 RESID 28 (C): H 9.499 9.499 8.922 0.577 RESID 29 (H): N 132.381 132.381 123.781 8.600 RESID 29 (H): HA 4.524 4.524 4.719 -0.195 RESID 29 (H): CA 53.855 53.855 55.187 -1.332 RESID 29 (H): CB 28.973 28.973 31.233 -2.260 RESID 29 (H): H 8.938 8.938 9.029 -0.091 RESID 30 (C): N 127.165 127.165 129.036 -1.871 RESID 30 (C): HA 5.146 5.146 5.206 -0.060 RESID 30 (C): CA 48.824 48.824 56.163 -7.339 RESID 30 (C): CB 41.470 41.470 25.976 15.494 RESID 30 (C): H 8.400 8.400 8.766 -0.366 RESID 31 (P): HA 4.276 4.276 4.369 -0.093 RESID 31 (P): CA 60.702 60.702 62.438 -1.736 RESID 31 (P): CB 29.441 29.441 32.565 -3.124 RESID 32 (A): N 122.630 122.630 120.298 2.332 RESID 32 (A): HA 4.430 4.430 4.597 -0.167 RESID 32 (A): CA 49.453 49.453 51.267 -1.814 RESID 32 (A): CB 16.936 16.936 21.179 -4.243 RESID 32 (A): H 8.367 8.367 7.898 0.469 RESID 33 (G): N 107.375 107.375 110.443 -3.068 RESID 33 (G): CA 42.443 42.443 45.311 -2.868 RESID 33 (G): H 8.097 8.097 8.519 -0.422 RESID 34 (K): N 119.653 119.653 122.236 -2.583 RESID 34 (K): HA 4.314 4.314 4.264 0.050 RESID 34 (K): CA 61.156 61.156 56.725 4.431 RESID 34 (K): CB 30.378 30.378 32.997 -2.619 RESID 34 (K): H 7.852 7.852 8.409 -0.557 RESID 35 (W): N 122.428 122.428 123.526 -1.098 RESID 35 (W): CB 27.248 27.248 28.732 -1.484 RESID 35 (W): H 8.130 8.130 8.779 -0.649 RESID 36 (L): N 125.209 125.209 118.385 6.824 RESID 36 (L): HA 4.549 4.549 3.979 0.570 RESID 36 (L): CA 50.156 50.156 55.215 -5.059 RESID 36 (L): CB 40.225 40.225 40.877 -0.652 RESID 36 (L): H 7.460 7.460 7.738 -0.278 RESID 37 (P): HA 4.301 4.301 4.576 -0.275 RESID 37 (P): CA 56.645 56.645 62.545 -5.900 RESID 38 (G): N 109.686 109.686 111.316 -1.630 RESID 38 (G): CA 42.884 42.884 46.693 -3.808 RESID 38 (G): H 8.480 8.480 8.763 -0.283 RESID 39 (L): N 121.083 121.083 124.194 -3.111 RESID 39 (L): HA 4.360 4.360 4.249 0.111 RESID 39 (L): CA 52.798 52.798 53.695 -0.897 RESID 39 (L): CB 40.369 40.369 40.761 -0.392 RESID 39 (L): H 7.847 7.847 7.960 -0.113 RESID 40 (F): N 118.886 118.886 119.537 -0.651 RESID 40 (F): HA 4.574 4.574 4.777 -0.203 RESID 40 (F): CA 54.489 54.489 57.017 -2.528 RESID 40 (F): CB 37.271 37.271 39.603 -2.333 RESID 40 (F): H 7.868 7.868 7.851 0.017 RESID 41 (R): N 121.171 121.171 124.354 -3.183 RESID 41 (R): HA 4.416 4.416 4.550 -0.134 RESID 41 (R): CA 52.974 52.974 54.043 -1.069 RESID 41 (R): CB 29.148 29.148 31.630 -2.482 RESID 41 (R): H 7.888 7.888 8.261 -0.373 RESID 42 (C): N 123.035 123.035 117.346 5.689 RESID 42 (C): HA 5.446 5.446 5.551 -0.105 RESID 42 (C): CA 53.979 53.979 57.974 -3.995 RESID 42 (C): CB 45.543 45.543 30.976 14.567 RESID 42 (C): H 8.731 8.731 8.774 -0.043 RESID 43 (T): N 111.223 111.223 113.988 -2.765 RESID 43 (T): HA 5.402 5.402 4.901 0.501 RESID 43 (T): CA 57.581 57.581 60.984 -3.403 RESID 43 (T): CB 71.715 71.715 71.504 0.211 RESID 43 (T): H 8.659 8.659 8.445 0.214 RESID 44 (C): N 120.754 120.754 124.231 -3.477 RESID 44 (C): HA 5.329 5.329 5.113 0.216 RESID 44 (C): CA 52.398 52.398 58.964 -6.566 RESID 44 (C): CB 36.766 36.766 27.647 9.119 RESID 44 (C): H 8.404 8.404 8.670 -0.266 RESID 45 (Q): N 121.589 121.589 125.983 -4.394 RESID 45 (Q): HA 4.695 4.695 4.786 -0.091 RESID 45 (Q): CA 51.495 51.495 53.780 -2.285 RESID 45 (Q): CB 31.136 31.136 33.193 -2.057 RESID 45 (Q): H 9.247 9.247 9.004 0.243 RESID 46 (V): N 119.594 119.594 121.117 -1.523 RESID 46 (V): HA 4.149 4.149 3.172 0.977 RESID 46 (V): CA 61.358 61.358 61.130 0.228 RESID 46 (V): CB 29.629 29.629 32.873 -3.244 RESID 46 (V): H 8.703 8.703 8.340 0.363 RESID 47 (T): N 118.278 118.278 120.688 -2.410 RESID 47 (T): HA 4.169 4.169 4.444 -0.276 RESID 47 (T): CA 59.491 59.491 60.899 -1.408 RESID 47 (T): CB 66.789 66.789 71.107 -4.318 RESID 47 (T): H 8.002 8.002 8.350 -0.348 RESID 48 (E): HA 4.462 4.462 4.363 0.099 RESID 49 (S): N 114.478 114.478 115.779 -1.301 RESID 49 (S): HA 4.291 4.291 4.353 -0.062 RESID 49 (S): CA 51.081 51.081 59.285 -8.204 RESID 49 (S): CB 60.846 60.846 63.890 -3.044 RESID 49 (S): H 8.304 8.304 7.694 0.610 RESID 50 (D): N 118.750 118.750 118.695 0.055 RESID 50 (D): HA 4.581 4.581 4.663 -0.082 RESID 50 (D): CA 51.426 51.426 54.746 -3.320 RESID 50 (D): CB 37.727 37.727 40.560 -2.833 RESID 50 (D): H 8.469 8.469 8.578 -0.109 RESID 51 (K): N 120.789 120.789 120.336 0.453 RESID 51 (K): HA 4.459 4.459 4.436 0.023 RESID 51 (K): CA 52.869 52.869 55.988 -3.119 RESID 51 (K): CB 26.190 26.190 32.980 -6.790 RESID 51 (K): H 7.824 7.824 7.840 -0.016 RESID 52 (V): N 116.071 116.071 115.805 0.266 RESID 52 (V): HA 4.303 4.303 4.032 0.271 RESID 52 (V): CA 57.941 57.941 61.024 -3.083 RESID 52 (V): CB 31.464 31.464 32.237 -0.773 RESID 52 (V): H 7.653 7.653 7.310 0.343 RESID 53 (N): N 123.498 123.498 119.225 4.273 RESID 53 (N): HA 4.374 4.374 4.537 -0.163 RESID 53 (N): CA 52.763 52.763 54.148 -1.385 RESID 53 (N): CB 37.419 37.419 39.356 -1.938 RESID 53 (N): H 8.495 8.495 8.378 0.117 RESID 54 (K): N 127.289 127.289 119.825 7.464 RESID 54 (K): HA 4.344 4.344 4.418 -0.074 RESID 54 (K): CA 53.397 53.397 55.941 -2.544 RESID 54 (K): CB 29.422 29.422 32.427 -3.005 RESID 54 (K): H 10.155 10.155 8.417 1.738 RESID 55 (C): N 124.019 124.019 121.143 2.876 RESID 55 (C): HA 4.689 4.689 4.641 0.048 RESID 55 (C): CA 52.235 52.235 57.873 -5.638 RESID 55 (C): CB 40.134 40.134 26.970 13.164 RESID 55 (C): H 8.698 8.698 8.140 0.558 RESID 57 (P): HA 4.589 4.589 4.344 0.245 RESID 57 (P): CB 29.744 29.744 32.136 -2.392 RESID 58 (A): N 123.825 123.825 120.895 2.930 RESID 58 (A): HA 4.351 4.351 4.485 -0.134 RESID 58 (A): CA 49.557 49.557 51.379 -1.822 RESID 58 (A): CB 16.910 16.910 19.477 -2.567 RESID 58 (A): H 8.426 8.426 8.180 0.246 N HA C CA CB H RESID 3 (P): ----- -0.358 ----- -11.493 -3.810 ----- RESID 4 (V): 3.310 -0.123 ----- -2.724 -2.185 -0.018 RESID 5 (G): 4.714 ----- ----- -0.592 ----- 0.407 RESID 6 (N): 2.993 0.430 ----- -3.901 -1.854 0.208 RESID 7 (N): 1.636 0.659 ----- -2.440 1.228 0.227 RESID 8 (K): 1.267 -0.368 ----- -1.824 -3.600 1.128 RESID 9 (C): -7.483 0.041 ----- -6.837 7.594 -1.182 RESID 10 (W): -5.772 0.184 ----- 0.047 -2.552 0.863 RESID 11 (A): -4.362 0.053 ----- -2.679 -1.535 -0.152 RESID 12 (I): 0.034 -0.226 ----- -2.936 -0.859 0.004 RESID 13 (G): -1.020 ----- ----- -2.950 ----- 1.022 RESID 14 (T): 0.654 -0.012 ----- -1.355 -0.821 0.416 RESID 15 (T): 6.002 0.465 ----- -2.467 -2.561 0.390 RESID 16 (C): -3.951 0.492 ----- -7.970 16.760 -0.151 RESID 17 (S): -4.281 -0.049 ----- -1.977 -1.295 1.303 RESID 18 (D): -2.541 0.366 ----- -5.765 0.713 -0.494 RESID 19 (D): 3.551 -0.027 ----- 0.451 -3.456 0.254 RESID 20 (C): 2.925 0.701 ----- -6.905 10.421 0.733 RESID 21 (D): 1.145 -0.314 ----- -2.332 -1.020 0.067 RESID 22 (C): -0.726 1.150 ----- -8.917 5.041 -0.246 RESID 23 (C): 4.652 ----- ----- ----- ----- 2.569 RESID 24 (P): ----- -0.240 ----- -1.168 5.288 ----- RESID 25 (E): -0.212 -0.068 ----- -1.313 -3.552 0.497 RESID 26 (H): 4.786 -0.049 ----- -4.992 -0.275 0.638 RESID 27 (H): -0.706 -0.340 ----- -2.286 -3.845 -0.014 RESID 28 (C): 1.856 -0.171 ----- -6.550 7.163 0.577 RESID 29 (H): 8.600 -0.195 ----- -1.332 -2.260 -0.091 RESID 30 (C): -1.871 -0.060 ----- -7.339 15.494 -0.366 RESID 31 (P): ----- -0.093 ----- -1.736 -3.124 ----- RESID 32 (A): 2.332 -0.167 ----- -1.814 -4.243 0.469 RESID 33 (G): -3.068 ----- ----- -2.868 ----- -0.422 RESID 34 (K): -2.583 0.050 ----- 4.431 -2.619 -0.557 RESID 35 (W): -1.098 ----- ----- ----- -1.484 -0.649 RESID 36 (L): 6.824 0.570 ----- -5.059 -0.652 -0.278 RESID 37 (P): ----- -0.275 ----- -5.900 ----- ----- RESID 38 (G): -1.630 ----- ----- -3.808 ----- -0.283 RESID 39 (L): -3.111 0.111 ----- -0.897 -0.392 -0.113 RESID 40 (F): -0.651 -0.203 ----- -2.528 -2.333 0.017 RESID 41 (R): -3.183 -0.134 ----- -1.069 -2.482 -0.373 RESID 42 (C): 5.689 -0.105 ----- -3.995 14.567 -0.043 RESID 43 (T): -2.765 0.501 ----- -3.403 0.211 0.214 RESID 44 (C): -3.477 0.216 ----- -6.566 9.119 -0.266 RESID 45 (Q): -4.394 -0.091 ----- -2.285 -2.057 0.243 RESID 46 (V): -1.523 0.977 ----- 0.228 -3.244 0.363 RESID 47 (T): -2.410 -0.276 ----- -1.408 -4.318 -0.348 RESID 48 (E): ----- 0.099 ----- ----- ----- ----- RESID 49 (S): -1.301 -0.062 ----- -8.204 -3.044 0.610 RESID 50 (D): 0.055 -0.082 ----- -3.320 -2.833 -0.109 RESID 51 (K): 0.453 0.023 ----- -3.119 -6.790 -0.016 RESID 52 (V): 0.266 0.271 ----- -3.083 -0.773 0.343 RESID 53 (N): 4.273 -0.163 ----- -1.385 -1.938 0.117 RESID 54 (K): 7.464 -0.074 ----- -2.544 -3.005 1.738 RESID 55 (C): 2.876 0.048 ----- -5.638 13.164 0.558 RESID 57 (P): ----- 0.245 ----- ----- -2.392 ----- RESID 58 (A): 2.930 -0.134 ----- -1.822 -2.567 0.246 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 50 Average Difference: -0.309 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 58 Average Difference: -0.066 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.305 ppm Count: 51 Average Difference: 3.301 +/- 2.791 ppm DATA CS_STAT_INFO CB RMS: 5.653 ppm Count: 48 Average Difference: -0.437 +/- 5.696 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 50 Average Difference: -0.200 +/- 0.626 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 116.001 -3.318 RESID 2 (T): HA 4.483 4.483 4.767 -0.284 RESID 2 (T): H 8.031 8.031 8.470 -0.439 RESID 3 (P): HA 4.312 4.312 4.495 -0.183 RESID 3 (P): CA 51.149 51.149 62.779 -11.630 RESID 3 (P): CB 29.323 29.323 32.716 -3.393 RESID 4 (V): N 120.622 120.622 119.871 0.751 RESID 4 (V): HA 4.270 4.270 4.356 -0.086 RESID 4 (V): CA 58.505 58.505 61.559 -3.054 RESID 4 (V): CB 31.307 31.307 33.810 -2.503 RESID 4 (V): H 8.113 8.113 8.387 -0.274 RESID 5 (G): N 115.132 115.132 113.303 1.829 RESID 5 (G): CA 44.133 44.133 44.122 0.011 RESID 5 (G): H 8.736 8.736 8.451 0.285 RESID 6 (N): N 123.501 123.501 121.030 2.471 RESID 6 (N): HA 4.728 4.728 4.332 0.396 RESID 6 (N): CA 50.698 50.698 55.277 -4.579 RESID 6 (N): CB 36.797 36.797 38.704 -1.907 RESID 6 (N): H 9.148 9.148 8.604 0.544 RESID 7 (N): N 118.968 118.968 117.075 1.893 RESID 7 (N): HA 5.295 5.295 4.755 0.540 RESID 7 (N): CA 51.671 51.671 53.698 -2.027 RESID 7 (N): CB 39.601 39.601 38.085 1.516 RESID 7 (N): H 8.515 8.515 8.310 0.205 RESID 8 (K): N 123.142 123.142 122.404 0.738 RESID 8 (K): HA 3.809 3.809 4.148 -0.339 RESID 8 (K): CA 55.264 55.264 57.394 -2.130 RESID 8 (K): CB 29.383 29.383 32.676 -3.293 RESID 8 (K): H 9.294 9.294 8.612 0.682 RESID 9 (C): N 111.161 111.161 119.432 -8.271 RESID 9 (C): HA 4.070 4.070 4.183 -0.113 RESID 9 (C): CA 51.847 51.847 58.876 -7.029 RESID 9 (C): CB 32.263 32.263 25.423 6.840 RESID 9 (C): H 6.690 6.690 8.071 -1.381 RESID 10 (W): N 119.159 119.159 126.979 -7.820 RESID 10 (W): HA 4.937 4.937 4.612 0.325 RESID 10 (W): CA 53.032 53.032 57.482 -4.450 RESID 10 (W): CB 26.379 26.379 30.923 -4.544 RESID 10 (W): H 8.232 8.232 7.975 0.257 RESID 11 (A): N 119.150 119.150 126.040 -6.890 RESID 11 (A): HA 4.352 4.352 4.168 0.184 RESID 11 (A): CA 49.381 49.381 52.310 -2.929 RESID 11 (A): CB 17.253 17.253 19.307 -2.054 RESID 11 (A): H 8.159 8.159 8.187 -0.028 RESID 12 (I): N 121.974 121.974 123.304 -1.330 RESID 12 (I): HA 3.599 3.599 3.922 -0.323 RESID 12 (I): CA 59.657 59.657 63.095 -3.438 RESID 12 (I): CB 34.763 34.763 36.614 -1.851 RESID 12 (I): H 8.448 8.448 8.416 0.032 RESID 13 (G): N 114.867 114.867 115.770 -0.903 RESID 13 (G): CA 41.954 41.954 44.855 -2.901 RESID 13 (G): H 9.649 9.649 8.705 0.944 RESID 14 (T): N 118.155 118.155 117.236 0.919 RESID 14 (T): HA 4.049 4.049 4.722 -0.673 RESID 14 (T): CA 61.464 61.464 60.120 1.344 RESID 14 (T): CB 67.426 67.426 70.171 -2.745 RESID 14 (T): H 8.076 8.076 8.010 0.066 RESID 15 (T): N 123.193 123.193 116.031 7.162 RESID 15 (T): HA 4.824 4.824 4.402 0.422 RESID 15 (T): CA 61.148 61.148 61.951 -0.803 RESID 15 (T): CB 66.798 66.798 69.044 -2.246 RESID 15 (T): H 8.498 8.498 8.312 0.186 RESID 16 (C): N 119.932 119.932 117.466 2.466 RESID 16 (C): HA 5.510 5.510 4.157 1.353 RESID 16 (C): CA 50.274 50.274 56.545 -6.271 RESID 16 (C): CB 45.557 45.557 30.279 15.278 RESID 16 (C): H 8.384 8.384 7.920 0.464 RESID 17 (S): N 114.553 114.553 118.358 -3.805 RESID 17 (S): HA 4.676 4.676 4.635 0.041 RESID 17 (S): CA 56.391 56.391 57.665 -1.274 RESID 17 (S): CB 62.251 62.251 63.912 -1.661 RESID 17 (S): H 9.853 9.853 8.684 1.169 RESID 18 (D): N 119.019 119.019 120.517 -1.498 RESID 18 (D): HA 4.630 4.630 4.267 0.363 RESID 18 (D): CA 50.649 50.649 56.114 -5.465 RESID 18 (D): CB 41.339 41.339 39.595 1.744 RESID 18 (D): H 7.767 7.767 8.176 -0.409 RESID 19 (D): N 121.627 121.627 119.725 1.902 RESID 19 (D): HA 4.246 4.246 4.341 -0.095 RESID 19 (D): CA 55.706 55.706 55.205 0.501 RESID 19 (D): CB 37.099 37.099 40.304 -3.205 RESID 19 (D): H 8.916 8.916 8.531 0.385 RESID 20 (C): N 117.427 117.427 115.488 1.939 RESID 20 (C): HA 4.689 4.689 4.221 0.468 RESID 20 (C): CA 52.798 52.798 59.191 -6.393 RESID 20 (C): CB 36.331 36.331 25.689 10.642 RESID 20 (C): H 9.308 9.308 8.579 0.729 RESID 21 (D): N 120.031 120.031 120.186 -0.155 RESID 21 (D): HA 3.728 3.728 4.550 -0.822 RESID 21 (D): CA 53.926 53.926 57.347 -3.421 RESID 21 (D): CB 39.032 39.032 41.259 -2.227 RESID 21 (D): H 7.897 7.897 7.695 0.202 RESID 22 (C): N 112.949 112.949 115.652 -2.703 RESID 22 (C): HA 5.274 5.274 4.552 0.722 RESID 22 (C): CA 48.641 48.641 60.352 -11.711 RESID 22 (C): CB 36.172 36.172 27.762 8.409 RESID 22 (C): H 7.120 7.120 8.446 -1.326 RESID 23 (C): N 124.612 124.612 119.841 4.771 RESID 23 (C): H 11.256 11.256 8.644 2.612 RESID 24 (P): HA 4.046 4.046 4.498 -0.452 RESID 24 (P): CA 63.522 63.522 64.602 -1.080 RESID 24 (P): CB 37.298 37.298 32.145 5.153 RESID 25 (E): N 114.549 114.549 116.324 -1.775 RESID 25 (E): HA 4.355 4.355 4.381 -0.026 RESID 25 (E): CA 54.444 54.444 56.335 -1.891 RESID 25 (E): CB 25.751 25.751 30.111 -4.360 RESID 25 (E): H 9.041 9.041 8.721 0.320 RESID 26 (H): N 123.352 123.352 116.406 6.946 RESID 26 (H): HA 5.408 5.408 5.179 0.229 RESID 26 (H): CA 50.399 50.399 55.244 -4.845 RESID 26 (H): CB 33.143 33.143 33.559 -0.416 RESID 26 (H): H 8.118 8.118 7.676 0.442 RESID 27 (H): N 112.923 112.923 116.530 -3.607 RESID 27 (H): HA 4.644 4.644 4.862 -0.218 RESID 27 (H): CA 52.622 52.622 55.262 -2.640 RESID 27 (H): CB 28.231 28.231 33.699 -5.468 RESID 27 (H): H 9.365 9.365 9.022 0.343 RESID 28 (C): N 121.103 121.103 120.830 0.273 RESID 28 (C): HA 4.803 4.803 4.847 -0.044 RESID 28 (C): CA 52.733 52.733 58.155 -5.422 RESID 28 (C): CB 34.784 34.784 25.738 9.046 RESID 28 (C): H 9.499 9.499 8.254 1.245 RESID 29 (H): N 132.381 132.381 124.507 7.874 RESID 29 (H): HA 4.524 4.524 4.517 0.007 RESID 29 (H): CA 53.855 53.855 56.543 -2.688 RESID 29 (H): CB 28.973 28.973 31.535 -2.562 RESID 29 (H): H 8.938 8.938 9.122 -0.184 RESID 30 (C): N 127.165 127.165 127.197 -0.032 RESID 30 (C): HA 5.146 5.146 4.848 0.298 RESID 30 (C): CA 48.824 48.824 57.142 -8.318 RESID 30 (C): CB 41.470 41.470 27.068 14.402 RESID 30 (C): H 8.400 8.400 9.076 -0.676 RESID 31 (P): HA 4.276 4.276 4.540 -0.264 RESID 31 (P): CA 60.702 60.702 62.884 -2.182 RESID 31 (P): CB 29.441 29.441 32.903 -3.462 RESID 32 (A): N 122.630 122.630 120.913 1.717 RESID 32 (A): HA 4.430 4.430 4.623 -0.193 RESID 32 (A): CA 49.453 49.453 51.873 -2.420 RESID 32 (A): CB 16.936 16.936 21.194 -4.258 RESID 32 (A): H 8.367 8.367 8.041 0.326 RESID 33 (G): N 107.375 107.375 109.790 -2.415 RESID 33 (G): CA 42.443 42.443 44.425 -1.982 RESID 33 (G): H 8.097 8.097 8.383 -0.286 RESID 34 (K): N 119.653 119.653 123.515 -3.862 RESID 34 (K): HA 4.314 4.314 4.082 0.232 RESID 34 (K): CA 61.156 61.156 56.203 4.953 RESID 34 (K): CB 30.378 30.378 32.950 -2.572 RESID 34 (K): H 7.852 7.852 8.465 -0.613 RESID 35 (W): N 122.428 122.428 121.256 1.172 RESID 35 (W): CB 27.248 27.248 28.264 -1.016 RESID 35 (W): H 8.130 8.130 8.189 -0.059 RESID 36 (L): N 125.209 125.209 123.924 1.285 RESID 36 (L): HA 4.549 4.549 3.886 0.663 RESID 36 (L): CA 50.156 50.156 54.994 -4.838 RESID 36 (L): CB 40.225 40.225 41.325 -1.100 RESID 36 (L): H 7.460 7.460 7.853 -0.393 RESID 37 (P): HA 4.301 4.301 4.428 -0.127 RESID 37 (P): CA 56.645 56.645 62.702 -6.057 RESID 38 (G): N 109.686 109.686 106.274 3.412 RESID 38 (G): CA 42.884 42.884 44.879 -1.995 RESID 38 (G): H 8.480 8.480 8.206 0.274 RESID 39 (L): N 121.083 121.083 122.244 -1.161 RESID 39 (L): HA 4.360 4.360 4.360 -0.000 RESID 39 (L): CA 52.798 52.798 54.920 -2.122 RESID 39 (L): CB 40.369 40.369 41.666 -1.297 RESID 39 (L): H 7.847 7.847 7.962 -0.115 RESID 40 (F): N 118.886 118.886 126.010 -7.124 RESID 40 (F): HA 4.574 4.574 4.485 0.089 RESID 40 (F): CA 54.489 54.489 57.862 -3.373 RESID 40 (F): CB 37.271 37.271 40.043 -2.772 RESID 40 (F): H 7.868 7.868 8.496 -0.628 RESID 41 (R): N 121.171 121.171 120.142 1.029 RESID 41 (R): HA 4.416 4.416 4.228 0.188 RESID 41 (R): CA 52.974 52.974 56.106 -3.132 RESID 41 (R): CB 29.148 29.148 31.264 -2.116 RESID 41 (R): H 7.888 7.888 8.036 -0.148 RESID 42 (C): N 123.035 123.035 116.405 6.630 RESID 42 (C): HA 5.446 5.446 5.432 0.014 RESID 42 (C): CA 53.979 53.979 57.565 -3.586 RESID 42 (C): CB 45.543 45.543 29.550 15.992 RESID 42 (C): H 8.731 8.731 8.527 0.204 RESID 43 (T): N 111.223 111.223 110.477 0.746 RESID 43 (T): HA 5.402 5.402 4.848 0.554 RESID 43 (T): CA 57.581 57.581 60.467 -2.886 RESID 43 (T): CB 71.715 71.715 71.425 0.290 RESID 43 (T): H 8.659 8.659 8.690 -0.031 RESID 44 (C): N 120.754 120.754 124.399 -3.645 RESID 44 (C): HA 5.329 5.329 5.160 0.169 RESID 44 (C): CA 52.398 52.398 59.640 -7.242 RESID 44 (C): CB 36.766 36.766 25.603 11.163 RESID 44 (C): H 8.404 8.404 8.912 -0.508 RESID 45 (Q): N 121.589 121.589 124.587 -2.998 RESID 45 (Q): HA 4.695 4.695 4.911 -0.216 RESID 45 (Q): CA 51.495 51.495 53.730 -2.235 RESID 45 (Q): CB 31.136 31.136 33.428 -2.292 RESID 45 (Q): H 9.247 9.247 9.062 0.185 RESID 46 (V): N 119.594 119.594 122.230 -2.636 RESID 46 (V): HA 4.149 4.149 3.629 0.520 RESID 46 (V): CA 61.358 61.358 63.272 -1.914 RESID 46 (V): CB 29.629 29.629 32.438 -2.809 RESID 46 (V): H 8.703 8.703 8.687 0.016 RESID 47 (T): N 118.278 118.278 120.788 -2.510 RESID 47 (T): HA 4.169 4.169 4.631 -0.462 RESID 47 (T): CA 59.491 59.491 59.910 -0.419 RESID 47 (T): CB 66.789 66.789 71.072 -4.283 RESID 47 (T): H 8.002 8.002 8.303 -0.301 RESID 48 (E): HA 4.462 4.462 4.472 -0.010 RESID 49 (S): N 114.478 114.478 117.188 -2.710 RESID 49 (S): HA 4.291 4.291 4.278 0.013 RESID 49 (S): CA 51.081 51.081 58.598 -7.517 RESID 49 (S): CB 60.846 60.846 63.958 -3.112 RESID 49 (S): H 8.304 8.304 8.004 0.300 RESID 50 (D): N 118.750 118.750 119.865 -1.115 RESID 50 (D): HA 4.581 4.581 4.599 -0.018 RESID 50 (D): CA 51.426 51.426 55.010 -3.584 RESID 50 (D): CB 37.727 37.727 40.820 -3.093 RESID 50 (D): H 8.469 8.469 8.692 -0.223 RESID 51 (K): N 120.789 120.789 119.358 1.431 RESID 51 (K): HA 4.459 4.459 4.385 0.074 RESID 51 (K): CA 52.869 52.869 56.142 -3.273 RESID 51 (K): CB 26.190 26.190 32.028 -5.838 RESID 51 (K): H 7.824 7.824 8.022 -0.198 RESID 52 (V): N 116.071 116.071 113.414 2.657 RESID 52 (V): HA 4.303 4.303 3.609 0.694 RESID 52 (V): CA 57.941 57.941 58.813 -0.872 RESID 52 (V): CB 31.464 31.464 33.141 -1.677 RESID 52 (V): H 7.653 7.653 7.032 0.621 RESID 53 (N): N 123.498 123.498 117.356 6.142 RESID 53 (N): HA 4.374 4.374 4.449 -0.075 RESID 53 (N): CA 52.763 52.763 54.304 -1.541 RESID 53 (N): CB 37.419 37.419 38.054 -0.635 RESID 53 (N): H 8.495 8.495 7.639 0.856 RESID 54 (K): N 127.289 127.289 121.510 5.779 RESID 54 (K): HA 4.344 4.344 4.373 -0.029 RESID 54 (K): CA 53.397 53.397 54.785 -1.388 RESID 54 (K): CB 29.422 29.422 31.048 -1.626 RESID 54 (K): H 10.155 10.155 8.030 2.125 RESID 55 (C): N 124.019 124.019 124.143 -0.124 RESID 55 (C): HA 4.689 4.689 4.396 0.293 RESID 55 (C): CA 52.235 52.235 58.231 -5.996 RESID 55 (C): CB 40.134 40.134 25.804 14.330 RESID 55 (C): H 8.698 8.698 7.995 0.703 RESID 57 (P): HA 4.589 4.589 4.419 0.170 RESID 57 (P): CB 29.744 29.744 32.331 -2.587 RESID 58 (A): N 123.825 123.825 121.984 1.841 RESID 58 (A): HA 4.351 4.351 4.655 -0.304 RESID 58 (A): CA 49.557 49.557 50.867 -1.310 RESID 58 (A): CB 16.910 16.910 19.500 -2.591 RESID 58 (A): H 8.426 8.426 7.723 0.703 N HA C CA CB H RESID 3 (P): ----- -0.183 ----- -11.630 -3.393 ----- RESID 4 (V): 0.751 -0.086 ----- -3.054 -2.503 -0.274 RESID 5 (G): 1.829 ----- ----- 0.011 ----- 0.285 RESID 6 (N): 2.471 0.396 ----- -4.579 -1.907 0.544 RESID 7 (N): 1.893 0.540 ----- -2.027 1.516 0.205 RESID 8 (K): 0.738 -0.339 ----- -2.130 -3.293 0.682 RESID 9 (C): -8.271 -0.113 ----- -7.029 6.840 -1.381 RESID 10 (W): -7.820 0.325 ----- -4.450 -4.544 0.257 RESID 11 (A): -6.890 0.184 ----- -2.929 -2.054 -0.028 RESID 12 (I): -1.330 -0.323 ----- -3.438 -1.851 0.032 RESID 13 (G): -0.903 ----- ----- -2.901 ----- 0.944 RESID 14 (T): 0.919 -0.673 ----- 1.344 -2.745 0.066 RESID 15 (T): 7.162 0.422 ----- -0.803 -2.246 0.186 RESID 16 (C): 2.466 1.353 ----- -6.271 15.278 0.464 RESID 17 (S): -3.805 0.041 ----- -1.274 -1.661 1.169 RESID 18 (D): -1.498 0.363 ----- -5.465 1.744 -0.409 RESID 19 (D): 1.902 -0.095 ----- 0.501 -3.205 0.385 RESID 20 (C): 1.939 0.468 ----- -6.393 10.642 0.729 RESID 21 (D): -0.155 -0.822 ----- -3.421 -2.227 0.202 RESID 22 (C): -2.703 0.722 ----- -11.711 8.409 -1.326 RESID 23 (C): 4.771 ----- ----- ----- ----- 2.612 RESID 24 (P): ----- -0.452 ----- -1.080 5.153 ----- RESID 25 (E): -1.775 -0.026 ----- -1.891 -4.360 0.320 RESID 26 (H): 6.946 0.229 ----- -4.845 -0.416 0.442 RESID 27 (H): -3.607 -0.218 ----- -2.640 -5.468 0.343 RESID 28 (C): 0.273 -0.044 ----- -5.422 9.046 1.245 RESID 29 (H): 7.874 0.007 ----- -2.688 -2.562 -0.184 RESID 30 (C): -0.032 0.298 ----- -8.318 14.402 -0.676 RESID 31 (P): ----- -0.264 ----- -2.182 -3.462 ----- RESID 32 (A): 1.717 -0.193 ----- -2.420 -4.258 0.326 RESID 33 (G): -2.415 ----- ----- -1.982 ----- -0.286 RESID 34 (K): -3.862 0.232 ----- 4.953 -2.572 -0.613 RESID 35 (W): 1.172 ----- ----- ----- -1.016 -0.059 RESID 36 (L): 1.285 0.663 ----- -4.838 -1.100 -0.393 RESID 37 (P): ----- -0.127 ----- -6.057 ----- ----- RESID 38 (G): 3.412 ----- ----- -1.995 ----- 0.274 RESID 39 (L): -1.161 -0.000 ----- -2.122 -1.297 -0.115 RESID 40 (F): -7.124 0.089 ----- -3.373 -2.772 -0.628 RESID 41 (R): 1.029 0.188 ----- -3.132 -2.116 -0.148 RESID 42 (C): 6.630 0.014 ----- -3.586 15.992 0.204 RESID 43 (T): 0.746 0.554 ----- -2.886 0.290 -0.031 RESID 44 (C): -3.645 0.169 ----- -7.242 11.163 -0.508 RESID 45 (Q): -2.998 -0.216 ----- -2.235 -2.292 0.185 RESID 46 (V): -2.636 0.520 ----- -1.914 -2.809 0.016 RESID 47 (T): -2.510 -0.462 ----- -0.419 -4.283 -0.301 RESID 48 (E): ----- -0.010 ----- ----- ----- ----- RESID 49 (S): -2.710 0.013 ----- -7.517 -3.112 0.300 RESID 50 (D): -1.115 -0.018 ----- -3.584 -3.093 -0.223 RESID 51 (K): 1.431 0.074 ----- -3.273 -5.838 -0.198 RESID 52 (V): 2.657 0.694 ----- -0.872 -1.677 0.621 RESID 53 (N): 6.142 -0.075 ----- -1.541 -0.635 0.856 RESID 54 (K): 5.779 -0.029 ----- -1.388 -1.626 2.125 RESID 55 (C): -0.124 0.293 ----- -5.996 14.330 0.703 RESID 57 (P): ----- 0.170 ----- ----- -2.587 ----- RESID 58 (A): 1.841 -0.304 ----- -1.310 -2.591 0.703 DATA CS_STAT_INFO N RMS: 3.761 ppm Count: 50 Average Difference: -0.067 +/- 3.799 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 58 Average Difference: -0.047 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.451 ppm Count: 51 Average Difference: 3.362 +/- 2.947 ppm DATA CS_STAT_INFO CB RMS: 5.907 ppm Count: 48 Average Difference: -0.442 +/- 5.953 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 50 Average Difference: -0.184 +/- 0.705 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 117.431 -4.748 RESID 2 (T): HA 4.483 4.483 4.693 -0.210 RESID 2 (T): H 8.031 8.031 8.311 -0.280 RESID 3 (P): HA 4.312 4.312 4.581 -0.269 RESID 3 (P): CA 51.149 51.149 62.484 -11.335 RESID 3 (P): CB 29.323 29.323 32.616 -3.293 RESID 4 (V): N 120.622 120.622 119.593 1.029 RESID 4 (V): HA 4.270 4.270 4.195 0.075 RESID 4 (V): CA 58.505 58.505 62.079 -3.574 RESID 4 (V): CB 31.307 31.307 32.475 -1.168 RESID 4 (V): H 8.113 8.113 8.296 -0.183 RESID 5 (G): N 115.132 115.132 115.405 -0.273 RESID 5 (G): CA 44.133 44.133 44.830 -0.697 RESID 5 (G): H 8.736 8.736 8.622 0.114 RESID 6 (N): N 123.501 123.501 119.620 3.881 RESID 6 (N): HA 4.728 4.728 4.676 0.052 RESID 6 (N): CA 50.698 50.698 53.539 -2.841 RESID 6 (N): CB 36.797 36.797 39.769 -2.972 RESID 6 (N): H 9.148 9.148 8.931 0.217 RESID 7 (N): N 118.968 118.968 118.746 0.222 RESID 7 (N): HA 5.295 5.295 4.718 0.577 RESID 7 (N): CA 51.671 51.671 54.058 -2.387 RESID 7 (N): CB 39.601 39.601 38.342 1.259 RESID 7 (N): H 8.515 8.515 8.381 0.134 RESID 8 (K): N 123.142 123.142 121.634 1.508 RESID 8 (K): HA 3.809 3.809 4.223 -0.414 RESID 8 (K): CA 55.264 55.264 56.480 -1.216 RESID 8 (K): CB 29.383 29.383 32.383 -3.000 RESID 8 (K): H 9.294 9.294 8.529 0.765 RESID 9 (C): N 111.161 111.161 119.196 -8.035 RESID 9 (C): HA 4.070 4.070 4.275 -0.205 RESID 9 (C): CA 51.847 51.847 59.332 -7.485 RESID 9 (C): CB 32.263 32.263 25.151 7.112 RESID 9 (C): H 6.690 6.690 8.165 -1.475 RESID 10 (W): N 119.159 119.159 126.221 -7.062 RESID 10 (W): HA 4.937 4.937 4.440 0.497 RESID 10 (W): CA 53.032 53.032 58.185 -5.153 RESID 10 (W): CB 26.379 26.379 30.534 -4.154 RESID 10 (W): H 8.232 8.232 8.147 0.085 RESID 11 (A): N 119.150 119.150 122.773 -3.623 RESID 11 (A): HA 4.352 4.352 4.359 -0.007 RESID 11 (A): CA 49.381 49.381 51.835 -2.454 RESID 11 (A): CB 17.253 17.253 19.620 -2.367 RESID 11 (A): H 8.159 8.159 8.697 -0.538 RESID 12 (I): N 121.974 121.974 123.915 -1.941 RESID 12 (I): HA 3.599 3.599 3.720 -0.121 RESID 12 (I): CA 59.657 59.657 61.772 -2.115 RESID 12 (I): CB 34.763 34.763 35.685 -0.922 RESID 12 (I): H 8.448 8.448 8.684 -0.236 RESID 13 (G): N 114.867 114.867 117.143 -2.276 RESID 13 (G): CA 41.954 41.954 45.028 -3.074 RESID 13 (G): H 9.649 9.649 8.810 0.839 RESID 14 (T): N 118.155 118.155 117.075 1.080 RESID 14 (T): HA 4.049 4.049 4.593 -0.544 RESID 14 (T): CA 61.464 61.464 60.847 0.617 RESID 14 (T): CB 67.426 67.426 69.983 -2.557 RESID 14 (T): H 8.076 8.076 7.938 0.138 RESID 15 (T): N 123.193 123.193 114.670 8.523 RESID 15 (T): HA 4.824 4.824 4.425 0.399 RESID 15 (T): CA 61.148 61.148 62.097 -0.949 RESID 15 (T): CB 66.798 66.798 69.449 -2.651 RESID 15 (T): H 8.498 8.498 8.071 0.427 RESID 16 (C): N 119.932 119.932 122.848 -2.916 RESID 16 (C): HA 5.510 5.510 4.328 1.182 RESID 16 (C): CA 50.274 50.274 57.886 -7.612 RESID 16 (C): CB 45.557 45.557 28.560 16.997 RESID 16 (C): H 8.384 8.384 8.497 -0.113 RESID 17 (S): N 114.553 114.553 115.625 -1.072 RESID 17 (S): HA 4.676 4.676 4.392 0.284 RESID 17 (S): CA 56.391 56.391 58.049 -1.658 RESID 17 (S): CB 62.251 62.251 63.097 -0.846 RESID 17 (S): H 9.853 9.853 8.277 1.576 RESID 18 (D): N 119.019 119.019 122.106 -3.087 RESID 18 (D): HA 4.630 4.630 4.286 0.344 RESID 18 (D): CA 50.649 50.649 55.526 -4.877 RESID 18 (D): CB 41.339 41.339 40.906 0.433 RESID 18 (D): H 7.767 7.767 7.769 -0.002 RESID 19 (D): N 121.627 121.627 117.779 3.848 RESID 19 (D): HA 4.246 4.246 4.325 -0.079 RESID 19 (D): CA 55.706 55.706 55.545 0.161 RESID 19 (D): CB 37.099 37.099 39.968 -2.869 RESID 19 (D): H 8.916 8.916 8.798 0.118 RESID 20 (C): N 117.427 117.427 114.016 3.411 RESID 20 (C): HA 4.689 4.689 4.020 0.669 RESID 20 (C): CA 52.798 52.798 60.106 -7.308 RESID 20 (C): CB 36.331 36.331 26.146 10.185 RESID 20 (C): H 9.308 9.308 8.769 0.539 RESID 21 (D): N 120.031 120.031 120.181 -0.150 RESID 21 (D): HA 3.728 3.728 4.580 -0.852 RESID 21 (D): CA 53.926 53.926 57.761 -3.835 RESID 21 (D): CB 39.032 39.032 40.897 -1.865 RESID 21 (D): H 7.897 7.897 8.107 -0.210 RESID 22 (C): N 112.949 112.949 116.161 -3.212 RESID 22 (C): HA 5.274 5.274 4.610 0.664 RESID 22 (C): CA 48.641 48.641 58.120 -9.479 RESID 22 (C): CB 36.172 36.172 28.155 8.017 RESID 22 (C): H 7.120 7.120 8.016 -0.896 RESID 23 (C): N 124.612 124.612 122.203 2.409 RESID 23 (C): H 11.256 11.256 8.630 2.626 RESID 24 (P): HA 4.046 4.046 4.738 -0.692 RESID 24 (P): CA 63.522 63.522 65.224 -1.702 RESID 24 (P): CB 37.298 37.298 31.983 5.315 RESID 25 (E): N 114.549 114.549 115.748 -1.199 RESID 25 (E): HA 4.355 4.355 4.101 0.254 RESID 25 (E): CA 54.444 54.444 58.389 -3.945 RESID 25 (E): CB 25.751 25.751 29.553 -3.802 RESID 25 (E): H 9.041 9.041 8.920 0.121 RESID 26 (H): N 123.352 123.352 114.136 9.216 RESID 26 (H): HA 5.408 5.408 4.874 0.534 RESID 26 (H): CA 50.399 50.399 55.927 -5.528 RESID 26 (H): CB 33.143 33.143 32.132 1.011 RESID 26 (H): H 8.118 8.118 7.823 0.295 RESID 27 (H): N 112.923 112.923 117.123 -4.200 RESID 27 (H): HA 4.644 4.644 4.898 -0.254 RESID 27 (H): CA 52.622 52.622 54.550 -1.929 RESID 27 (H): CB 28.231 28.231 33.865 -5.634 RESID 27 (H): H 9.365 9.365 9.061 0.304 RESID 28 (C): N 121.103 121.103 120.703 0.400 RESID 28 (C): HA 4.803 4.803 4.780 0.023 RESID 28 (C): CA 52.733 52.733 57.812 -5.080 RESID 28 (C): CB 34.784 34.784 26.519 8.265 RESID 28 (C): H 9.499 9.499 7.965 1.534 RESID 29 (H): N 132.381 132.381 126.112 6.269 RESID 29 (H): HA 4.524 4.524 4.574 -0.050 RESID 29 (H): CA 53.855 53.855 56.518 -2.663 RESID 29 (H): CB 28.973 28.973 31.441 -2.467 RESID 29 (H): H 8.938 8.938 9.113 -0.175 RESID 30 (C): N 127.165 127.165 126.790 0.375 RESID 30 (C): HA 5.146 5.146 4.745 0.401 RESID 30 (C): CA 48.824 48.824 57.096 -8.271 RESID 30 (C): CB 41.470 41.470 28.326 13.144 RESID 30 (C): H 8.400 8.400 9.049 -0.649 RESID 31 (P): HA 4.276 4.276 4.428 -0.152 RESID 31 (P): CA 60.702 60.702 62.882 -2.180 RESID 31 (P): CB 29.441 29.441 29.882 -0.441 RESID 32 (A): N 122.630 122.630 122.545 0.085 RESID 32 (A): HA 4.430 4.430 4.908 -0.478 RESID 32 (A): CA 49.453 49.453 52.070 -2.617 RESID 32 (A): CB 16.936 16.936 19.928 -2.992 RESID 32 (A): H 8.367 8.367 7.983 0.384 RESID 33 (G): N 107.375 107.375 110.544 -3.169 RESID 33 (G): CA 42.443 42.443 44.261 -1.818 RESID 33 (G): H 8.097 8.097 8.240 -0.143 RESID 34 (K): N 119.653 119.653 120.798 -1.145 RESID 34 (K): HA 4.314 4.314 4.160 0.154 RESID 34 (K): CA 61.156 61.156 56.378 4.778 RESID 34 (K): CB 30.378 30.378 33.254 -2.876 RESID 34 (K): H 7.852 7.852 8.331 -0.479 RESID 35 (W): N 122.428 122.428 121.921 0.507 RESID 35 (W): CB 27.248 27.248 28.776 -1.528 RESID 35 (W): H 8.130 8.130 8.305 -0.175 RESID 36 (L): N 125.209 125.209 125.248 -0.039 RESID 36 (L): HA 4.549 4.549 3.739 0.810 RESID 36 (L): CA 50.156 50.156 54.811 -4.655 RESID 36 (L): CB 40.225 40.225 41.239 -1.014 RESID 36 (L): H 7.460 7.460 7.889 -0.429 RESID 37 (P): HA 4.301 4.301 4.425 -0.124 RESID 37 (P): CA 56.645 56.645 62.862 -6.217 RESID 38 (G): N 109.686 109.686 107.698 1.988 RESID 38 (G): CA 42.884 42.884 44.641 -1.757 RESID 38 (G): H 8.480 8.480 8.224 0.256 RESID 39 (L): N 121.083 121.083 123.000 -1.917 RESID 39 (L): HA 4.360 4.360 4.339 0.021 RESID 39 (L): CA 52.798 52.798 54.924 -2.126 RESID 39 (L): CB 40.369 40.369 43.269 -2.900 RESID 39 (L): H 7.847 7.847 8.031 -0.184 RESID 40 (F): N 118.886 118.886 119.044 -0.158 RESID 40 (F): HA 4.574 4.574 4.483 0.091 RESID 40 (F): CA 54.489 54.489 58.882 -4.393 RESID 40 (F): CB 37.271 37.271 38.623 -1.351 RESID 40 (F): H 7.868 7.868 8.455 -0.587 RESID 41 (R): N 121.171 121.171 119.730 1.441 RESID 41 (R): HA 4.416 4.416 4.315 0.101 RESID 41 (R): CA 52.974 52.974 56.050 -3.076 RESID 41 (R): CB 29.148 29.148 30.538 -1.389 RESID 41 (R): H 7.888 7.888 7.964 -0.076 RESID 42 (C): N 123.035 123.035 119.844 3.191 RESID 42 (C): HA 5.446 5.446 5.498 -0.052 RESID 42 (C): CA 53.979 53.979 57.218 -3.239 RESID 42 (C): CB 45.543 45.543 31.407 14.136 RESID 42 (C): H 8.731 8.731 8.329 0.402 RESID 43 (T): N 111.223 111.223 112.312 -1.089 RESID 43 (T): HA 5.402 5.402 4.839 0.563 RESID 43 (T): CA 57.581 57.581 60.654 -3.073 RESID 43 (T): CB 71.715 71.715 71.367 0.348 RESID 43 (T): H 8.659 8.659 8.721 -0.062 RESID 44 (C): N 120.754 120.754 124.161 -3.407 RESID 44 (C): HA 5.329 5.329 5.240 0.089 RESID 44 (C): CA 52.398 52.398 59.482 -7.084 RESID 44 (C): CB 36.766 36.766 26.770 9.996 RESID 44 (C): H 8.404 8.404 8.813 -0.409 RESID 45 (Q): N 121.589 121.589 124.953 -3.364 RESID 45 (Q): HA 4.695 4.695 4.919 -0.224 RESID 45 (Q): CA 51.495 51.495 53.612 -2.117 RESID 45 (Q): CB 31.136 31.136 33.437 -2.301 RESID 45 (Q): H 9.247 9.247 9.082 0.165 RESID 46 (V): N 119.594 119.594 123.630 -4.036 RESID 46 (V): HA 4.149 4.149 3.627 0.522 RESID 46 (V): CA 61.358 61.358 63.359 -2.001 RESID 46 (V): CB 29.629 29.629 32.077 -2.448 RESID 46 (V): H 8.703 8.703 8.677 0.026 RESID 47 (T): N 118.278 118.278 120.956 -2.678 RESID 47 (T): HA 4.169 4.169 4.567 -0.398 RESID 47 (T): CA 59.491 59.491 60.484 -0.993 RESID 47 (T): CB 66.789 66.789 70.348 -3.559 RESID 47 (T): H 8.002 8.002 8.375 -0.373 RESID 48 (E): HA 4.462 4.462 4.431 0.031 RESID 49 (S): N 114.478 114.478 115.663 -1.185 RESID 49 (S): HA 4.291 4.291 4.338 -0.047 RESID 49 (S): CA 51.081 51.081 58.562 -7.481 RESID 49 (S): CB 60.846 60.846 63.812 -2.966 RESID 49 (S): H 8.304 8.304 7.987 0.317 RESID 50 (D): N 118.750 118.750 121.113 -2.363 RESID 50 (D): HA 4.581 4.581 4.635 -0.054 RESID 50 (D): CA 51.426 51.426 54.420 -2.994 RESID 50 (D): CB 37.727 37.727 40.117 -2.390 RESID 50 (D): H 8.469 8.469 8.541 -0.072 RESID 51 (K): N 120.789 120.789 120.949 -0.160 RESID 51 (K): HA 4.459 4.459 4.446 0.013 RESID 51 (K): CA 52.869 52.869 55.258 -2.389 RESID 51 (K): CB 26.190 26.190 32.809 -6.619 RESID 51 (K): H 7.824 7.824 7.360 0.464 RESID 52 (V): N 116.071 116.071 117.804 -1.733 RESID 52 (V): HA 4.303 4.303 4.097 0.206 RESID 52 (V): CA 57.941 57.941 59.155 -1.214 RESID 52 (V): CB 31.464 31.464 35.179 -3.715 RESID 52 (V): H 7.653 7.653 7.990 -0.337 RESID 53 (N): N 123.498 123.498 120.540 2.958 RESID 53 (N): HA 4.374 4.374 4.805 -0.431 RESID 53 (N): CA 52.763 52.763 53.005 -0.242 RESID 53 (N): CB 37.419 37.419 39.074 -1.655 RESID 53 (N): H 8.495 8.495 8.699 -0.204 RESID 54 (K): N 127.289 127.289 119.615 7.674 RESID 54 (K): HA 4.344 4.344 4.144 0.200 RESID 54 (K): CA 53.397 53.397 58.332 -4.935 RESID 54 (K): CB 29.422 29.422 32.509 -3.087 RESID 54 (K): H 10.155 10.155 8.511 1.644 RESID 55 (C): N 124.019 124.019 117.925 6.094 RESID 55 (C): HA 4.689 4.689 4.569 0.120 RESID 55 (C): CA 52.235 52.235 57.675 -5.440 RESID 55 (C): CB 40.134 40.134 26.807 13.327 RESID 55 (C): H 8.698 8.698 8.012 0.686 RESID 57 (P): HA 4.589 4.589 4.371 0.218 RESID 57 (P): CB 29.744 29.744 32.245 -2.501 RESID 58 (A): N 123.825 123.825 119.053 4.772 RESID 58 (A): HA 4.351 4.351 4.488 -0.137 RESID 58 (A): CA 49.557 49.557 51.587 -2.030 RESID 58 (A): CB 16.910 16.910 19.430 -2.519 RESID 58 (A): H 8.426 8.426 8.050 0.376 N HA C CA CB H RESID 3 (P): ----- -0.269 ----- -11.335 -3.293 ----- RESID 4 (V): 1.029 0.075 ----- -3.574 -1.168 -0.183 RESID 5 (G): -0.273 ----- ----- -0.697 ----- 0.114 RESID 6 (N): 3.881 0.052 ----- -2.841 -2.972 0.217 RESID 7 (N): 0.222 0.577 ----- -2.387 1.259 0.134 RESID 8 (K): 1.508 -0.414 ----- -1.216 -3.000 0.765 RESID 9 (C): -8.035 -0.205 ----- -7.485 7.112 -1.475 RESID 10 (W): -7.062 0.497 ----- -5.153 -4.154 0.085 RESID 11 (A): -3.623 -0.007 ----- -2.454 -2.367 -0.538 RESID 12 (I): -1.941 -0.121 ----- -2.115 -0.922 -0.236 RESID 13 (G): -2.276 ----- ----- -3.074 ----- 0.839 RESID 14 (T): 1.080 -0.544 ----- 0.617 -2.557 0.138 RESID 15 (T): 8.523 0.399 ----- -0.949 -2.651 0.427 RESID 16 (C): -2.916 1.182 ----- -7.612 16.997 -0.113 RESID 17 (S): -1.072 0.284 ----- -1.658 -0.846 1.576 RESID 18 (D): -3.087 0.344 ----- -4.877 0.433 -0.002 RESID 19 (D): 3.848 -0.079 ----- 0.161 -2.869 0.118 RESID 20 (C): 3.411 0.669 ----- -7.308 10.185 0.539 RESID 21 (D): -0.150 -0.852 ----- -3.835 -1.865 -0.210 RESID 22 (C): -3.212 0.664 ----- -9.479 8.017 -0.896 RESID 23 (C): 2.409 ----- ----- ----- ----- 2.626 RESID 24 (P): ----- -0.692 ----- -1.702 5.315 ----- RESID 25 (E): -1.199 0.254 ----- -3.945 -3.802 0.121 RESID 26 (H): 9.216 0.534 ----- -5.528 1.011 0.295 RESID 27 (H): -4.200 -0.254 ----- -1.929 -5.634 0.304 RESID 28 (C): 0.400 0.023 ----- -5.080 8.265 1.534 RESID 29 (H): 6.269 -0.050 ----- -2.663 -2.467 -0.175 RESID 30 (C): 0.375 0.401 ----- -8.271 13.144 -0.649 RESID 31 (P): ----- -0.152 ----- -2.180 -0.441 ----- RESID 32 (A): 0.085 -0.478 ----- -2.617 -2.992 0.384 RESID 33 (G): -3.169 ----- ----- -1.818 ----- -0.143 RESID 34 (K): -1.145 0.154 ----- 4.778 -2.876 -0.479 RESID 35 (W): 0.507 ----- ----- ----- -1.528 -0.175 RESID 36 (L): -0.039 0.810 ----- -4.655 -1.014 -0.429 RESID 37 (P): ----- -0.124 ----- -6.217 ----- ----- RESID 38 (G): 1.988 ----- ----- -1.757 ----- 0.256 RESID 39 (L): -1.917 0.021 ----- -2.126 -2.900 -0.184 RESID 40 (F): -0.158 0.091 ----- -4.393 -1.351 -0.587 RESID 41 (R): 1.441 0.101 ----- -3.076 -1.389 -0.076 RESID 42 (C): 3.191 -0.052 ----- -3.239 14.136 0.402 RESID 43 (T): -1.089 0.563 ----- -3.073 0.348 -0.062 RESID 44 (C): -3.407 0.089 ----- -7.084 9.996 -0.409 RESID 45 (Q): -3.364 -0.224 ----- -2.117 -2.301 0.165 RESID 46 (V): -4.036 0.522 ----- -2.001 -2.448 0.026 RESID 47 (T): -2.678 -0.398 ----- -0.993 -3.559 -0.373 RESID 48 (E): ----- 0.031 ----- ----- ----- ----- RESID 49 (S): -1.185 -0.047 ----- -7.481 -2.966 0.317 RESID 50 (D): -2.363 -0.054 ----- -2.994 -2.390 -0.072 RESID 51 (K): -0.160 0.013 ----- -2.389 -6.619 0.464 RESID 52 (V): -1.733 0.206 ----- -1.214 -3.715 -0.337 RESID 53 (N): 2.958 -0.431 ----- -0.242 -1.655 -0.204 RESID 54 (K): 7.674 0.200 ----- -4.935 -3.087 1.644 RESID 55 (C): 6.094 0.120 ----- -5.440 13.327 0.686 RESID 57 (P): ----- 0.218 ----- ----- -2.501 ----- RESID 58 (A): 4.772 -0.137 ----- -2.030 -2.519 0.376 DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 50 Average Difference: -0.013 +/- 3.707 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 58 Average Difference: -0.080 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.432 ppm Count: 51 Average Difference: 3.445 +/- 2.816 ppm DATA CS_STAT_INFO CB RMS: 5.670 ppm Count: 48 Average Difference: -0.432 +/- 5.713 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 50 Average Difference: -0.125 +/- 0.675 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 118.112 -5.429 RESID 2 (T): HA 4.483 4.483 4.470 0.013 RESID 2 (T): H 8.031 8.031 8.503 -0.472 RESID 3 (P): HA 4.312 4.312 4.516 -0.204 RESID 3 (P): CA 51.149 51.149 62.919 -11.770 RESID 3 (P): CB 29.323 29.323 32.545 -3.222 RESID 4 (V): N 120.622 120.622 118.825 1.797 RESID 4 (V): HA 4.270 4.270 4.190 0.080 RESID 4 (V): CA 58.505 58.505 62.502 -3.997 RESID 4 (V): CB 31.307 31.307 33.766 -2.459 RESID 4 (V): H 8.113 8.113 8.346 -0.233 RESID 5 (G): N 115.132 115.132 113.284 1.848 RESID 5 (G): CA 44.133 44.133 44.737 -0.604 RESID 5 (G): H 8.736 8.736 8.392 0.344 RESID 6 (N): N 123.501 123.501 120.496 3.005 RESID 6 (N): HA 4.728 4.728 4.312 0.416 RESID 6 (N): CA 50.698 50.698 55.006 -4.308 RESID 6 (N): CB 36.797 36.797 38.730 -1.933 RESID 6 (N): H 9.148 9.148 8.846 0.302 RESID 7 (N): N 118.968 118.968 117.353 1.615 RESID 7 (N): HA 5.295 5.295 4.727 0.568 RESID 7 (N): CA 51.671 51.671 54.003 -2.332 RESID 7 (N): CB 39.601 39.601 38.319 1.282 RESID 7 (N): H 8.515 8.515 8.342 0.173 RESID 8 (K): N 123.142 123.142 122.212 0.930 RESID 8 (K): HA 3.809 3.809 4.196 -0.387 RESID 8 (K): CA 55.264 55.264 57.170 -1.906 RESID 8 (K): CB 29.383 29.383 32.898 -3.515 RESID 8 (K): H 9.294 9.294 8.644 0.650 RESID 9 (C): N 111.161 111.161 117.934 -6.773 RESID 9 (C): HA 4.070 4.070 4.246 -0.176 RESID 9 (C): CA 51.847 51.847 58.998 -7.152 RESID 9 (C): CB 32.263 32.263 24.409 7.854 RESID 9 (C): H 6.690 6.690 8.025 -1.335 RESID 10 (W): N 119.159 119.159 124.623 -5.464 RESID 10 (W): HA 4.937 4.937 4.456 0.481 RESID 10 (W): CA 53.032 53.032 58.936 -5.904 RESID 10 (W): CB 26.379 26.379 30.343 -3.964 RESID 10 (W): H 8.232 8.232 7.883 0.349 RESID 11 (A): N 119.150 119.150 122.317 -3.167 RESID 11 (A): HA 4.352 4.352 4.337 0.015 RESID 11 (A): CA 49.381 49.381 51.908 -2.527 RESID 11 (A): CB 17.253 17.253 19.481 -2.228 RESID 11 (A): H 8.159 8.159 8.551 -0.392 RESID 12 (I): N 121.974 121.974 124.165 -2.191 RESID 12 (I): HA 3.599 3.599 3.850 -0.251 RESID 12 (I): CA 59.657 59.657 63.094 -3.437 RESID 12 (I): CB 34.763 34.763 36.769 -2.006 RESID 12 (I): H 8.448 8.448 8.808 -0.360 RESID 13 (G): N 114.867 114.867 116.442 -1.575 RESID 13 (G): CA 41.954 41.954 44.758 -2.804 RESID 13 (G): H 9.649 9.649 8.969 0.680 RESID 14 (T): N 118.155 118.155 117.987 0.168 RESID 14 (T): HA 4.049 4.049 4.757 -0.708 RESID 14 (T): CA 61.464 61.464 61.113 0.351 RESID 14 (T): CB 67.426 67.426 69.772 -2.346 RESID 14 (T): H 8.076 8.076 7.982 0.094 RESID 15 (T): N 123.193 123.193 115.866 7.327 RESID 15 (T): HA 4.824 4.824 4.217 0.607 RESID 15 (T): CA 61.148 61.148 63.391 -2.243 RESID 15 (T): CB 66.798 66.798 69.412 -2.614 RESID 15 (T): H 8.498 8.498 8.079 0.419 RESID 16 (C): N 119.932 119.932 121.693 -1.761 RESID 16 (C): HA 5.510 5.510 4.799 0.711 RESID 16 (C): CA 50.274 50.274 57.319 -7.045 RESID 16 (C): CB 45.557 45.557 28.638 16.919 RESID 16 (C): H 8.384 8.384 8.696 -0.312 RESID 17 (S): N 114.553 114.553 116.411 -1.858 RESID 17 (S): HA 4.676 4.676 4.530 0.146 RESID 17 (S): CA 56.391 56.391 57.804 -1.413 RESID 17 (S): CB 62.251 62.251 63.520 -1.269 RESID 17 (S): H 9.853 9.853 8.930 0.923 RESID 18 (D): N 119.019 119.019 121.430 -2.411 RESID 18 (D): HA 4.630 4.630 4.279 0.351 RESID 18 (D): CA 50.649 50.649 56.080 -5.431 RESID 18 (D): CB 41.339 41.339 40.013 1.326 RESID 18 (D): H 7.767 7.767 7.992 -0.225 RESID 19 (D): N 121.627 121.627 118.499 3.128 RESID 19 (D): HA 4.246 4.246 4.283 -0.037 RESID 19 (D): CA 55.706 55.706 54.945 0.761 RESID 19 (D): CB 37.099 37.099 40.183 -3.084 RESID 19 (D): H 8.916 8.916 8.658 0.258 RESID 20 (C): N 117.427 117.427 114.514 2.913 RESID 20 (C): HA 4.689 4.689 4.045 0.643 RESID 20 (C): CA 52.798 52.798 58.990 -6.192 RESID 20 (C): CB 36.331 36.331 25.335 10.996 RESID 20 (C): H 9.308 9.308 8.586 0.722 RESID 21 (D): N 120.031 120.031 120.828 -0.797 RESID 21 (D): HA 3.728 3.728 4.422 -0.694 RESID 21 (D): CA 53.926 53.926 57.140 -3.214 RESID 21 (D): CB 39.032 39.032 41.136 -2.104 RESID 21 (D): H 7.897 7.897 8.084 -0.187 RESID 22 (C): N 112.949 112.949 115.882 -2.933 RESID 22 (C): HA 5.274 5.274 4.930 0.344 RESID 22 (C): CA 48.641 48.641 58.158 -9.517 RESID 22 (C): CB 36.172 36.172 28.668 7.504 RESID 22 (C): H 7.120 7.120 7.870 -0.750 RESID 23 (C): N 124.612 124.612 120.721 3.891 RESID 23 (C): H 11.256 11.256 8.881 2.375 RESID 24 (P): HA 4.046 4.046 4.600 -0.554 RESID 24 (P): CA 63.522 63.522 64.575 -1.053 RESID 24 (P): CB 37.298 37.298 32.281 5.018 RESID 25 (E): N 114.549 114.549 115.096 -0.547 RESID 25 (E): HA 4.355 4.355 4.232 0.123 RESID 25 (E): CA 54.444 54.444 56.176 -1.732 RESID 25 (E): CB 25.751 25.751 29.084 -3.333 RESID 25 (E): H 9.041 9.041 8.566 0.475 RESID 26 (H): N 123.352 123.352 117.828 5.524 RESID 26 (H): HA 5.408 5.408 5.276 0.132 RESID 26 (H): CA 50.399 50.399 54.637 -4.238 RESID 26 (H): CB 33.143 33.143 33.478 -0.335 RESID 26 (H): H 8.118 8.118 7.275 0.843 RESID 27 (H): N 112.923 112.923 114.144 -1.221 RESID 27 (H): HA 4.644 4.644 5.025 -0.381 RESID 27 (H): CA 52.622 52.622 54.338 -1.716 RESID 27 (H): CB 28.231 28.231 32.626 -4.395 RESID 27 (H): H 9.365 9.365 9.422 -0.057 RESID 28 (C): N 121.103 121.103 120.084 1.019 RESID 28 (C): HA 4.803 4.803 4.551 0.252 RESID 28 (C): CA 52.733 52.733 58.743 -6.010 RESID 28 (C): CB 34.784 34.784 26.226 8.559 RESID 28 (C): H 9.499 9.499 8.944 0.555 RESID 29 (H): N 132.381 132.381 125.971 6.410 RESID 29 (H): HA 4.524 4.524 4.270 0.254 RESID 29 (H): CA 53.855 53.855 56.030 -2.175 RESID 29 (H): CB 28.973 28.973 30.946 -1.973 RESID 29 (H): H 8.938 8.938 8.858 0.080 RESID 30 (C): N 127.165 127.165 127.074 0.091 RESID 30 (C): HA 5.146 5.146 4.790 0.356 RESID 30 (C): CA 48.824 48.824 56.925 -8.101 RESID 30 (C): CB 41.470 41.470 28.146 13.324 RESID 30 (C): H 8.400 8.400 8.795 -0.395 RESID 31 (P): HA 4.276 4.276 4.394 -0.118 RESID 31 (P): CA 60.702 60.702 63.383 -2.681 RESID 31 (P): CB 29.441 29.441 29.566 -0.125 RESID 32 (A): N 122.630 122.630 121.494 1.136 RESID 32 (A): HA 4.430 4.430 4.474 -0.044 RESID 32 (A): CA 49.453 49.453 51.956 -2.503 RESID 32 (A): CB 16.936 16.936 21.385 -4.449 RESID 32 (A): H 8.367 8.367 7.684 0.683 RESID 33 (G): N 107.375 107.375 108.861 -1.486 RESID 33 (G): CA 42.443 42.443 44.426 -1.983 RESID 33 (G): H 8.097 8.097 8.256 -0.159 RESID 34 (K): N 119.653 119.653 120.256 -0.603 RESID 34 (K): HA 4.314 4.314 4.200 0.114 RESID 34 (K): CA 61.156 61.156 56.823 4.333 RESID 34 (K): CB 30.378 30.378 33.197 -2.819 RESID 34 (K): H 7.852 7.852 8.288 -0.436 RESID 35 (W): N 122.428 122.428 120.639 1.789 RESID 35 (W): CB 27.248 27.248 29.316 -2.068 RESID 35 (W): H 8.130 8.130 8.220 -0.090 RESID 36 (L): N 125.209 125.209 122.304 2.905 RESID 36 (L): HA 4.549 4.549 3.396 1.153 RESID 36 (L): CA 50.156 50.156 54.117 -3.961 RESID 36 (L): CB 40.225 40.225 41.648 -1.423 RESID 36 (L): H 7.460 7.460 7.053 0.407 RESID 37 (P): HA 4.301 4.301 4.280 0.021 RESID 37 (P): CA 56.645 56.645 62.689 -6.044 RESID 38 (G): N 109.686 109.686 108.136 1.550 RESID 38 (G): CA 42.884 42.884 45.440 -2.556 RESID 38 (G): H 8.480 8.480 8.328 0.152 RESID 39 (L): N 121.083 121.083 116.668 4.415 RESID 39 (L): HA 4.360 4.360 3.872 0.488 RESID 39 (L): CA 52.798 52.798 54.825 -2.027 RESID 39 (L): CB 40.369 40.369 41.880 -1.511 RESID 39 (L): H 7.847 7.847 7.318 0.529 RESID 40 (F): N 118.886 118.886 122.116 -3.230 RESID 40 (F): HA 4.574 4.574 4.416 0.158 RESID 40 (F): CA 54.489 54.489 57.884 -3.395 RESID 40 (F): CB 37.271 37.271 38.647 -1.376 RESID 40 (F): H 7.868 7.868 7.568 0.300 RESID 41 (R): N 121.171 121.171 123.478 -2.307 RESID 41 (R): HA 4.416 4.416 4.264 0.152 RESID 41 (R): CA 52.974 52.974 55.758 -2.784 RESID 41 (R): CB 29.148 29.148 30.677 -1.529 RESID 41 (R): H 7.888 7.888 8.163 -0.275 RESID 42 (C): N 123.035 123.035 117.640 5.395 RESID 42 (C): HA 5.446 5.446 5.299 0.147 RESID 42 (C): CA 53.979 53.979 57.660 -3.681 RESID 42 (C): CB 45.543 45.543 29.256 16.287 RESID 42 (C): H 8.731 8.731 8.217 0.514 RESID 43 (T): N 111.223 111.223 111.977 -0.754 RESID 43 (T): HA 5.402 5.402 4.855 0.547 RESID 43 (T): CA 57.581 57.581 60.427 -2.846 RESID 43 (T): CB 71.715 71.715 71.449 0.266 RESID 43 (T): H 8.659 8.659 8.700 -0.041 RESID 44 (C): N 120.754 120.754 123.844 -3.090 RESID 44 (C): HA 5.329 5.329 5.251 0.078 RESID 44 (C): CA 52.398 52.398 59.337 -6.939 RESID 44 (C): CB 36.766 36.766 27.103 9.663 RESID 44 (C): H 8.404 8.404 8.927 -0.522 RESID 45 (Q): N 121.589 121.589 124.779 -3.190 RESID 45 (Q): HA 4.695 4.695 4.669 0.026 RESID 45 (Q): CA 51.495 51.495 53.508 -2.013 RESID 45 (Q): CB 31.136 31.136 33.261 -2.125 RESID 45 (Q): H 9.247 9.247 8.975 0.272 RESID 46 (V): N 119.594 119.594 120.045 -0.451 RESID 46 (V): HA 4.149 4.149 3.908 0.241 RESID 46 (V): CA 61.358 61.358 61.864 -0.506 RESID 46 (V): CB 29.629 29.629 32.787 -3.158 RESID 46 (V): H 8.703 8.703 8.379 0.324 RESID 47 (T): N 118.278 118.278 120.201 -1.923 RESID 47 (T): HA 4.169 4.169 4.402 -0.233 RESID 47 (T): CA 59.491 59.491 61.620 -2.129 RESID 47 (T): CB 66.789 66.789 70.133 -3.344 RESID 47 (T): H 8.002 8.002 8.537 -0.535 RESID 48 (E): HA 4.462 4.462 4.355 0.107 RESID 49 (S): N 114.478 114.478 116.549 -2.071 RESID 49 (S): HA 4.291 4.291 4.301 -0.010 RESID 49 (S): CA 51.081 51.081 58.869 -7.788 RESID 49 (S): CB 60.846 60.846 63.537 -2.691 RESID 49 (S): H 8.304 8.304 7.673 0.631 RESID 50 (D): N 118.750 118.750 119.969 -1.219 RESID 50 (D): HA 4.581 4.581 4.708 -0.127 RESID 50 (D): CA 51.426 51.426 54.561 -3.135 RESID 50 (D): CB 37.727 37.727 40.790 -3.063 RESID 50 (D): H 8.469 8.469 8.513 -0.044 RESID 51 (K): N 120.789 120.789 119.645 1.144 RESID 51 (K): HA 4.459 4.459 4.475 -0.016 RESID 51 (K): CA 52.869 52.869 56.126 -3.257 RESID 51 (K): CB 26.190 26.190 32.660 -6.471 RESID 51 (K): H 7.824 7.824 8.026 -0.202 RESID 52 (V): N 116.071 116.071 115.406 0.665 RESID 52 (V): HA 4.303 4.303 4.329 -0.026 RESID 52 (V): CA 57.941 57.941 60.828 -2.887 RESID 52 (V): CB 31.464 31.464 33.308 -1.844 RESID 52 (V): H 7.653 7.653 7.356 0.297 RESID 53 (N): N 123.498 123.498 119.984 3.514 RESID 53 (N): HA 4.374 4.374 4.608 -0.234 RESID 53 (N): CA 52.763 52.763 53.472 -0.709 RESID 53 (N): CB 37.419 37.419 38.654 -1.236 RESID 53 (N): H 8.495 8.495 8.525 -0.030 RESID 54 (K): N 127.289 127.289 116.622 10.667 RESID 54 (K): HA 4.344 4.344 4.155 0.189 RESID 54 (K): CA 53.397 53.397 56.831 -3.434 RESID 54 (K): CB 29.422 29.422 31.593 -2.171 RESID 54 (K): H 10.155 10.155 8.421 1.734 RESID 55 (C): N 124.019 124.019 121.936 2.083 RESID 55 (C): HA 4.689 4.689 4.514 0.175 RESID 55 (C): CA 52.235 52.235 57.346 -5.111 RESID 55 (C): CB 40.134 40.134 26.441 13.693 RESID 55 (C): H 8.698 8.698 7.930 0.768 RESID 57 (P): HA 4.589 4.589 4.317 0.272 RESID 57 (P): CB 29.744 29.744 32.253 -2.509 RESID 58 (A): N 123.825 123.825 119.359 4.466 RESID 58 (A): HA 4.351 4.351 4.420 -0.069 RESID 58 (A): CA 49.557 49.557 52.055 -2.498 RESID 58 (A): CB 16.910 16.910 19.749 -2.839 RESID 58 (A): H 8.426 8.426 7.989 0.437 N HA C CA CB H RESID 3 (P): ----- -0.204 ----- -11.770 -3.222 ----- RESID 4 (V): 1.797 0.080 ----- -3.997 -2.459 -0.233 RESID 5 (G): 1.848 ----- ----- -0.604 ----- 0.344 RESID 6 (N): 3.005 0.416 ----- -4.308 -1.933 0.302 RESID 7 (N): 1.615 0.568 ----- -2.332 1.282 0.173 RESID 8 (K): 0.930 -0.387 ----- -1.906 -3.515 0.650 RESID 9 (C): -6.773 -0.176 ----- -7.152 7.854 -1.335 RESID 10 (W): -5.464 0.481 ----- -5.904 -3.964 0.349 RESID 11 (A): -3.167 0.015 ----- -2.527 -2.228 -0.392 RESID 12 (I): -2.191 -0.251 ----- -3.437 -2.006 -0.360 RESID 13 (G): -1.575 ----- ----- -2.804 ----- 0.680 RESID 14 (T): 0.168 -0.708 ----- 0.351 -2.346 0.094 RESID 15 (T): 7.327 0.607 ----- -2.243 -2.614 0.419 RESID 16 (C): -1.761 0.711 ----- -7.045 16.919 -0.312 RESID 17 (S): -1.858 0.146 ----- -1.413 -1.269 0.923 RESID 18 (D): -2.411 0.351 ----- -5.431 1.326 -0.225 RESID 19 (D): 3.128 -0.037 ----- 0.761 -3.084 0.258 RESID 20 (C): 2.913 0.643 ----- -6.192 10.996 0.722 RESID 21 (D): -0.797 -0.694 ----- -3.214 -2.104 -0.187 RESID 22 (C): -2.933 0.344 ----- -9.517 7.504 -0.750 RESID 23 (C): 3.891 ----- ----- ----- ----- 2.375 RESID 24 (P): ----- -0.554 ----- -1.053 5.018 ----- RESID 25 (E): -0.547 0.123 ----- -1.732 -3.333 0.475 RESID 26 (H): 5.524 0.132 ----- -4.238 -0.335 0.843 RESID 27 (H): -1.221 -0.381 ----- -1.716 -4.395 -0.057 RESID 28 (C): 1.019 0.252 ----- -6.010 8.559 0.555 RESID 29 (H): 6.410 0.254 ----- -2.175 -1.973 0.080 RESID 30 (C): 0.091 0.356 ----- -8.101 13.324 -0.395 RESID 31 (P): ----- -0.118 ----- -2.681 -0.125 ----- RESID 32 (A): 1.136 -0.044 ----- -2.503 -4.449 0.683 RESID 33 (G): -1.486 ----- ----- -1.983 ----- -0.159 RESID 34 (K): -0.603 0.114 ----- 4.333 -2.819 -0.436 RESID 35 (W): 1.789 ----- ----- ----- -2.068 -0.090 RESID 36 (L): 2.905 1.153 ----- -3.961 -1.423 0.407 RESID 37 (P): ----- 0.021 ----- -6.044 ----- ----- RESID 38 (G): 1.550 ----- ----- -2.556 ----- 0.152 RESID 39 (L): 4.415 0.488 ----- -2.027 -1.511 0.529 RESID 40 (F): -3.230 0.158 ----- -3.395 -1.376 0.300 RESID 41 (R): -2.307 0.152 ----- -2.784 -1.529 -0.275 RESID 42 (C): 5.395 0.147 ----- -3.681 16.287 0.514 RESID 43 (T): -0.754 0.547 ----- -2.846 0.266 -0.041 RESID 44 (C): -3.090 0.078 ----- -6.939 9.663 -0.522 RESID 45 (Q): -3.190 0.026 ----- -2.013 -2.125 0.272 RESID 46 (V): -0.451 0.241 ----- -0.506 -3.158 0.324 RESID 47 (T): -1.923 -0.233 ----- -2.129 -3.344 -0.535 RESID 48 (E): ----- 0.107 ----- ----- ----- ----- RESID 49 (S): -2.071 -0.010 ----- -7.788 -2.691 0.631 RESID 50 (D): -1.219 -0.127 ----- -3.135 -3.063 -0.044 RESID 51 (K): 1.144 -0.016 ----- -3.257 -6.471 -0.202 RESID 52 (V): 0.665 -0.026 ----- -2.887 -1.844 0.297 RESID 53 (N): 3.514 -0.234 ----- -0.709 -1.236 -0.030 RESID 54 (K): 10.667 0.189 ----- -3.434 -2.171 1.734 RESID 55 (C): 2.083 0.175 ----- -5.111 13.693 0.768 RESID 57 (P): ----- 0.272 ----- ----- -2.509 ----- RESID 58 (A): 4.466 -0.069 ----- -2.498 -2.839 0.437 DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 50 Average Difference: -0.459 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 58 Average Difference: -0.098 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.391 ppm Count: 51 Average Difference: 3.456 +/- 2.735 ppm DATA CS_STAT_INFO CB RMS: 5.808 ppm Count: 48 Average Difference: -0.524 +/- 5.845 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 50 Average Difference: -0.185 +/- 0.605 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.683 112.683 115.204 -2.521 RESID 2 (T): HA 4.483 4.483 4.681 -0.198 RESID 2 (T): H 8.031 8.031 8.386 -0.355 RESID 3 (P): HA 4.312 4.312 4.484 -0.172 RESID 3 (P): CA 51.149 51.149 63.090 -11.941 RESID 3 (P): CB 29.323 29.323 32.610 -3.287 RESID 4 (V): N 120.622 120.622 116.880 3.742 RESID 4 (V): HA 4.270 4.270 4.368 -0.098 RESID 4 (V): CA 58.505 58.505 60.115 -1.610 RESID 4 (V): CB 31.307 31.307 33.618 -2.311 RESID 4 (V): H 8.113 8.113 8.099 0.014 RESID 5 (G): N 115.132 115.132 111.219 3.913 RESID 5 (G): CA 44.133 44.133 44.963 -0.830 RESID 5 (G): H 8.736 8.736 8.324 0.412 RESID 6 (N): N 123.501 123.501 120.500 3.001 RESID 6 (N): HA 4.728 4.728 4.451 0.277 RESID 6 (N): CA 50.698 50.698 54.645 -3.947 RESID 6 (N): CB 36.797 36.797 38.711 -1.914 RESID 6 (N): H 9.148 9.148 8.673 0.475 RESID 7 (N): N 118.968 118.968 117.088 1.880 RESID 7 (N): HA 5.295 5.295 4.733 0.562 RESID 7 (N): CA 51.671 51.671 54.451 -2.780 RESID 7 (N): CB 39.601 39.601 38.452 1.149 RESID 7 (N): H 8.515 8.515 8.036 0.479 RESID 8 (K): N 123.142 123.142 121.916 1.226 RESID 8 (K): HA 3.809 3.809 4.190 -0.381 RESID 8 (K): CA 55.264 55.264 57.535 -2.271 RESID 8 (K): CB 29.383 29.383 32.804 -3.421 RESID 8 (K): H 9.294 9.294 8.609 0.685 RESID 9 (C): N 111.161 111.161 118.885 -7.724 RESID 9 (C): HA 4.070 4.070 4.273 -0.203 RESID 9 (C): CA 51.847 51.847 59.143 -7.296 RESID 9 (C): CB 32.263 32.263 25.149 7.114 RESID 9 (C): H 6.690 6.690 8.048 -1.358 RESID 10 (W): N 119.159 119.159 126.347 -7.188 RESID 10 (W): HA 4.937 4.937 4.442 0.495 RESID 10 (W): CA 53.032 53.032 57.645 -4.613 RESID 10 (W): CB 26.379 26.379 30.346 -3.967 RESID 10 (W): H 8.232 8.232 7.965 0.267 RESID 11 (A): N 119.150 119.150 122.036 -2.886 RESID 11 (A): HA 4.352 4.352 4.285 0.067 RESID 11 (A): CA 49.381 49.381 51.583 -2.202 RESID 11 (A): CB 17.253 17.253 19.410 -2.157 RESID 11 (A): H 8.159 8.159 8.208 -0.049 RESID 12 (I): N 121.974 121.974 123.792 -1.818 RESID 12 (I): HA 3.599 3.599 3.871 -0.272 RESID 12 (I): CA 59.657 59.657 63.405 -3.748 RESID 12 (I): CB 34.763 34.763 36.824 -2.061 RESID 12 (I): H 8.448 8.448 8.679 -0.231 RESID 13 (G): N 114.867 114.867 115.932 -1.065 RESID 13 (G): CA 41.954 41.954 44.835 -2.881 RESID 13 (G): H 9.649 9.649 8.811 0.838 RESID 14 (T): N 118.155 118.155 118.351 -0.196 RESID 14 (T): HA 4.049 4.049 4.770 -0.721 RESID 14 (T): CA 61.464 61.464 60.968 0.496 RESID 14 (T): CB 67.426 67.426 69.900 -2.474 RESID 14 (T): H 8.076 8.076 7.997 0.079 RESID 15 (T): N 123.193 123.193 116.136 7.057 RESID 15 (T): HA 4.824 4.824 4.502 0.322 RESID 15 (T): CA 61.148 61.148 63.779 -2.631 RESID 15 (T): CB 66.798 66.798 69.600 -2.802 RESID 15 (T): H 8.498 8.498 8.350 0.148 RESID 16 (C): N 119.932 119.932 119.258 0.674 RESID 16 (C): HA 5.510 5.510 4.597 0.913 RESID 16 (C): CA 50.274 50.274 57.352 -7.078 RESID 16 (C): CB 45.557 45.557 28.787 16.770 RESID 16 (C): H 8.384 8.384 8.216 0.168 RESID 17 (S): N 114.553 114.553 114.758 -0.205 RESID 17 (S): HA 4.676 4.676 4.311 0.365 RESID 17 (S): CA 56.391 56.391 58.069 -1.678 RESID 17 (S): CB 62.251 62.251 63.138 -0.887 RESID 17 (S): H 9.853 9.853 8.483 1.370 RESID 18 (D): N 119.019 119.019 122.519 -3.500 RESID 18 (D): HA 4.630 4.630 4.195 0.435 RESID 18 (D): CA 50.649 50.649 55.473 -4.824 RESID 18 (D): CB 41.339 41.339 40.222 1.117 RESID 18 (D): H 7.767 7.767 7.673 0.094 RESID 19 (D): N 121.627 121.627 118.512 3.115 RESID 19 (D): HA 4.246 4.246 4.233 0.013 RESID 19 (D): CA 55.706 55.706 54.904 0.802 RESID 19 (D): CB 37.099 37.099 39.950 -2.852 RESID 19 (D): H 8.916 8.916 8.670 0.246 RESID 20 (C): N 117.427 117.427 114.984 2.443 RESID 20 (C): HA 4.689 4.689 4.018 0.671 RESID 20 (C): CA 52.798 52.798 59.099 -6.301 RESID 20 (C): CB 36.331 36.331 25.437 10.894 RESID 20 (C): H 9.308 9.308 8.590 0.718 RESID 21 (D): N 120.031 120.031 120.459 -0.428 RESID 21 (D): HA 3.728 3.728 4.292 -0.564 RESID 21 (D): CA 53.926 53.926 57.652 -3.726 RESID 21 (D): CB 39.032 39.032 40.800 -1.768 RESID 21 (D): H 7.897 7.897 8.175 -0.278 RESID 22 (C): N 112.949 112.949 116.680 -3.731 RESID 22 (C): HA 5.274 5.274 4.409 0.865 RESID 22 (C): CA 48.641 48.641 59.025 -10.383 RESID 22 (C): CB 36.172 36.172 28.254 7.918 RESID 22 (C): H 7.120 7.120 7.966 -0.846 RESID 23 (C): N 124.612 124.612 122.803 1.809 RESID 23 (C): H 11.256 11.256 8.646 2.610 RESID 24 (P): HA 4.046 4.046 4.318 -0.272 RESID 24 (P): CA 63.522 63.522 65.161 -1.639 RESID 24 (P): CB 37.298 37.298 32.376 4.922 RESID 25 (E): N 114.549 114.549 115.987 -1.438 RESID 25 (E): HA 4.355 4.355 4.072 0.283 RESID 25 (E): CA 54.444 54.444 58.541 -4.097 RESID 25 (E): CB 25.751 25.751 29.652 -3.901 RESID 25 (E): H 9.041 9.041 8.842 0.199 RESID 26 (H): N 123.352 123.352 114.972 8.380 RESID 26 (H): HA 5.408 5.408 4.899 0.509 RESID 26 (H): CA 50.399 50.399 56.663 -6.264 RESID 26 (H): CB 33.143 33.143 32.095 1.048 RESID 26 (H): H 8.118 8.118 7.883 0.235 RESID 27 (H): N 112.923 112.923 115.538 -2.615 RESID 27 (H): HA 4.644 4.644 5.089 -0.445 RESID 27 (H): CA 52.622 52.622 55.553 -2.931 RESID 27 (H): CB 28.231 28.231 33.557 -5.326 RESID 27 (H): H 9.365 9.365 8.972 0.393 RESID 28 (C): N 121.103 121.103 120.983 0.120 RESID 28 (C): HA 4.803 4.803 5.075 -0.272 RESID 28 (C): CA 52.733 52.733 58.370 -5.637 RESID 28 (C): CB 34.784 34.784 26.315 8.469 RESID 28 (C): H 9.499 9.499 8.269 1.230 RESID 29 (H): N 132.381 132.381 126.038 6.343 RESID 29 (H): HA 4.524 4.524 4.633 -0.109 RESID 29 (H): CA 53.855 53.855 56.450 -2.595 RESID 29 (H): CB 28.973 28.973 30.779 -1.806 RESID 29 (H): H 8.938 8.938 8.987 -0.049 RESID 30 (C): N 127.165 127.165 126.952 0.213 RESID 30 (C): HA 5.146 5.146 4.845 0.301 RESID 30 (C): CA 48.824 48.824 56.365 -7.541 RESID 30 (C): CB 41.470 41.470 28.491 12.979 RESID 30 (C): H 8.400 8.400 8.534 -0.134 RESID 31 (P): HA 4.276 4.276 4.256 0.020 RESID 31 (P): CA 60.702 60.702 62.382 -1.680 RESID 31 (P): CB 29.441 29.441 32.189 -2.748 RESID 32 (A): N 122.630 122.630 122.575 0.055 RESID 32 (A): HA 4.430 4.430 4.359 0.071 RESID 32 (A): CA 49.453 49.453 52.043 -2.590 RESID 32 (A): CB 16.936 16.936 19.686 -2.750 RESID 32 (A): H 8.367 8.367 7.993 0.374 RESID 33 (G): N 107.375 107.375 107.357 0.018 RESID 33 (G): CA 42.443 42.443 45.267 -2.825 RESID 33 (G): H 8.097 8.097 8.340 -0.243 RESID 34 (K): N 119.653 119.653 125.325 -5.672 RESID 34 (K): HA 4.314 4.314 4.357 -0.043 RESID 34 (K): CA 61.156 61.156 55.761 5.395 RESID 34 (K): CB 30.378 30.378 32.706 -2.328 RESID 34 (K): H 7.852 7.852 8.623 -0.771 RESID 35 (W): N 122.428 122.428 119.999 2.429 RESID 35 (W): CB 27.248 27.248 29.352 -2.104 RESID 35 (W): H 8.130 8.130 7.709 0.421 RESID 36 (L): N 125.209 125.209 121.033 4.176 RESID 36 (L): HA 4.549 4.549 3.378 1.171 RESID 36 (L): CA 50.156 50.156 54.869 -4.713 RESID 36 (L): CB 40.225 40.225 41.335 -1.110 RESID 36 (L): H 7.460 7.460 6.990 0.470 RESID 37 (P): HA 4.301 4.301 4.332 -0.031 RESID 37 (P): CA 56.645 56.645 62.816 -6.170 RESID 38 (G): N 109.686 109.686 107.275 2.411 RESID 38 (G): CA 42.884 42.884 45.178 -2.293 RESID 38 (G): H 8.480 8.480 8.167 0.313 RESID 39 (L): N 121.083 121.083 119.249 1.834 RESID 39 (L): HA 4.360 4.360 4.241 0.119 RESID 39 (L): CA 52.798 52.798 54.359 -1.561 RESID 39 (L): CB 40.369 40.369 42.510 -2.141 RESID 39 (L): H 7.847 7.847 7.404 0.443 RESID 40 (F): N 118.886 118.886 119.622 -0.736 RESID 40 (F): HA 4.574 4.574 4.337 0.237 RESID 40 (F): CA 54.489 54.489 58.978 -4.489 RESID 40 (F): CB 37.271 37.271 39.429 -2.158 RESID 40 (F): H 7.868 7.868 8.454 -0.586 RESID 41 (R): N 121.171 121.171 119.937 1.234 RESID 41 (R): HA 4.416 4.416 4.497 -0.081 RESID 41 (R): CA 52.974 52.974 55.660 -2.686 RESID 41 (R): CB 29.148 29.148 32.112 -2.964 RESID 41 (R): H 7.888 7.888 8.657 -0.769 RESID 42 (C): N 123.035 123.035 115.004 8.031 RESID 42 (C): HA 5.446 5.446 5.041 0.405 RESID 42 (C): CA 53.979 53.979 57.248 -3.269 RESID 42 (C): CB 45.543 45.543 31.450 14.093 RESID 42 (C): H 8.731 8.731 8.589 0.142 RESID 43 (T): N 111.223 111.223 111.770 -0.547 RESID 43 (T): HA 5.402 5.402 4.830 0.572 RESID 43 (T): CA 57.581 57.581 60.127 -2.546 RESID 43 (T): CB 71.715 71.715 70.786 0.929 RESID 43 (T): H 8.659 8.659 8.535 0.124 RESID 44 (C): N 120.754 120.754 124.000 -3.246 RESID 44 (C): HA 5.329 5.329 5.243 0.086 RESID 44 (C): CA 52.398 52.398 59.526 -7.128 RESID 44 (C): CB 36.766 36.766 26.225 10.541 RESID 44 (C): H 8.404 8.404 8.831 -0.427 RESID 45 (Q): N 121.589 121.589 124.698 -3.109 RESID 45 (Q): HA 4.695 4.695 4.781 -0.086 RESID 45 (Q): CA 51.495 51.495 54.708 -3.213 RESID 45 (Q): CB 31.136 31.136 33.742 -2.606 RESID 45 (Q): H 9.247 9.247 9.080 0.167 RESID 46 (V): N 119.594 119.594 121.094 -1.500 RESID 46 (V): HA 4.149 4.149 3.270 0.879 RESID 46 (V): CA 61.358 61.358 63.719 -2.361 RESID 46 (V): CB 29.629 29.629 32.116 -2.487 RESID 46 (V): H 8.703 8.703 8.659 0.044 RESID 47 (T): N 118.278 118.278 118.528 -0.250 RESID 47 (T): HA 4.169 4.169 4.614 -0.445 RESID 47 (T): CA 59.491 59.491 60.890 -1.399 RESID 47 (T): CB 66.789 66.789 70.570 -3.781 RESID 47 (T): H 8.002 8.002 8.234 -0.232 RESID 48 (E): HA 4.462 4.462 4.108 0.354 RESID 49 (S): N 114.478 114.478 115.172 -0.694 RESID 49 (S): HA 4.291 4.291 4.395 -0.104 RESID 49 (S): CA 51.081 51.081 58.254 -7.173 RESID 49 (S): CB 60.846 60.846 63.504 -2.658 RESID 49 (S): H 8.304 8.304 7.731 0.573 RESID 50 (D): N 118.750 118.750 118.091 0.659 RESID 50 (D): HA 4.581 4.581 4.571 0.010 RESID 50 (D): CA 51.426 51.426 53.650 -2.224 RESID 50 (D): CB 37.727 37.727 39.715 -1.988 RESID 50 (D): H 8.469 8.469 8.522 -0.053 RESID 51 (K): N 120.789 120.789 121.264 -0.475 RESID 51 (K): HA 4.459 4.459 4.276 0.183 RESID 51 (K): CA 52.869 52.869 55.193 -2.324 RESID 51 (K): CB 26.190 26.190 32.795 -6.606 RESID 51 (K): H 7.824 7.824 7.330 0.494 RESID 52 (V): N 116.071 116.071 119.783 -3.712 RESID 52 (V): HA 4.303 4.303 4.459 -0.156 RESID 52 (V): CA 57.941 57.941 58.697 -0.756 RESID 52 (V): CB 31.464 31.464 35.165 -3.701 RESID 52 (V): H 7.653 7.653 7.942 -0.289 RESID 53 (N): N 123.498 123.498 119.083 4.415 RESID 53 (N): HA 4.374 4.374 4.909 -0.535 RESID 53 (N): CA 52.763 52.763 52.523 0.240 RESID 53 (N): CB 37.419 37.419 39.495 -2.076 RESID 53 (N): H 8.495 8.495 8.677 -0.182 RESID 54 (K): N 127.289 127.289 119.373 7.916 RESID 54 (K): HA 4.344 4.344 4.159 0.185 RESID 54 (K): CA 53.397 53.397 57.910 -4.513 RESID 54 (K): CB 29.422 29.422 32.243 -2.821 RESID 54 (K): H 10.155 10.155 8.477 1.678 RESID 55 (C): N 124.019 124.019 119.183 4.836 RESID 55 (C): HA 4.689 4.689 4.578 0.111 RESID 55 (C): CA 52.235 52.235 56.477 -4.242 RESID 55 (C): CB 40.134 40.134 26.772 13.362 RESID 55 (C): H 8.698 8.698 7.825 0.873 RESID 57 (P): HA 4.589 4.589 4.367 0.222 RESID 57 (P): CB 29.744 29.744 29.328 0.416 RESID 58 (A): N 123.825 123.825 124.256 -0.431 RESID 58 (A): HA 4.351 4.351 4.380 -0.029 RESID 58 (A): CA 49.557 49.557 51.663 -2.106 RESID 58 (A): CB 16.910 16.910 19.128 -2.217 RESID 58 (A): H 8.426 8.426 8.481 -0.055 N HA C CA CB H RESID 3 (P): ----- -0.172 ----- -11.941 -3.287 ----- RESID 4 (V): 3.742 -0.098 ----- -1.610 -2.311 0.014 RESID 5 (G): 3.913 ----- ----- -0.830 ----- 0.412 RESID 6 (N): 3.001 0.277 ----- -3.947 -1.914 0.475 RESID 7 (N): 1.880 0.562 ----- -2.780 1.149 0.479 RESID 8 (K): 1.226 -0.381 ----- -2.271 -3.421 0.685 RESID 9 (C): -7.724 -0.203 ----- -7.296 7.114 -1.358 RESID 10 (W): -7.188 0.495 ----- -4.613 -3.967 0.267 RESID 11 (A): -2.886 0.067 ----- -2.202 -2.157 -0.049 RESID 12 (I): -1.818 -0.272 ----- -3.748 -2.061 -0.231 RESID 13 (G): -1.065 ----- ----- -2.881 ----- 0.838 RESID 14 (T): -0.196 -0.721 ----- 0.496 -2.474 0.079 RESID 15 (T): 7.057 0.322 ----- -2.631 -2.802 0.148 RESID 16 (C): 0.674 0.913 ----- -7.078 16.770 0.168 RESID 17 (S): -0.205 0.365 ----- -1.678 -0.887 1.370 RESID 18 (D): -3.500 0.435 ----- -4.824 1.117 0.094 RESID 19 (D): 3.115 0.013 ----- 0.802 -2.852 0.246 RESID 20 (C): 2.443 0.671 ----- -6.301 10.894 0.718 RESID 21 (D): -0.428 -0.564 ----- -3.726 -1.768 -0.278 RESID 22 (C): -3.731 0.865 ----- -10.383 7.918 -0.846 RESID 23 (C): 1.809 ----- ----- ----- ----- 2.610 RESID 24 (P): ----- -0.272 ----- -1.639 4.922 ----- RESID 25 (E): -1.438 0.283 ----- -4.097 -3.901 0.199 RESID 26 (H): 8.380 0.509 ----- -6.264 1.048 0.235 RESID 27 (H): -2.615 -0.445 ----- -2.931 -5.326 0.393 RESID 28 (C): 0.120 -0.272 ----- -5.637 8.469 1.230 RESID 29 (H): 6.343 -0.109 ----- -2.595 -1.806 -0.049 RESID 30 (C): 0.213 0.301 ----- -7.541 12.979 -0.134 RESID 31 (P): ----- 0.020 ----- -1.680 -2.748 ----- RESID 32 (A): 0.055 0.071 ----- -2.590 -2.750 0.374 RESID 33 (G): 0.018 ----- ----- -2.825 ----- -0.243 RESID 34 (K): -5.672 -0.043 ----- 5.395 -2.328 -0.771 RESID 35 (W): 2.429 ----- ----- ----- -2.104 0.421 RESID 36 (L): 4.176 1.171 ----- -4.713 -1.110 0.470 RESID 37 (P): ----- -0.031 ----- -6.170 ----- ----- RESID 38 (G): 2.411 ----- ----- -2.293 ----- 0.313 RESID 39 (L): 1.834 0.119 ----- -1.561 -2.141 0.443 RESID 40 (F): -0.736 0.237 ----- -4.489 -2.158 -0.586 RESID 41 (R): 1.234 -0.081 ----- -2.686 -2.964 -0.769 RESID 42 (C): 8.031 0.405 ----- -3.269 14.093 0.142 RESID 43 (T): -0.547 0.572 ----- -2.546 0.929 0.124 RESID 44 (C): -3.246 0.086 ----- -7.128 10.541 -0.427 RESID 45 (Q): -3.109 -0.086 ----- -3.213 -2.606 0.167 RESID 46 (V): -1.500 0.879 ----- -2.361 -2.487 0.044 RESID 47 (T): -0.250 -0.445 ----- -1.399 -3.781 -0.232 RESID 48 (E): ----- 0.354 ----- ----- ----- ----- RESID 49 (S): -0.694 -0.104 ----- -7.173 -2.658 0.573 RESID 50 (D): 0.659 0.010 ----- -2.224 -1.988 -0.053 RESID 51 (K): -0.475 0.183 ----- -2.324 -6.606 0.494 RESID 52 (V): -3.712 -0.156 ----- -0.756 -3.701 -0.289 RESID 53 (N): 4.415 -0.535 ----- 0.240 -2.076 -0.182 RESID 54 (K): 7.916 0.185 ----- -4.513 -2.821 1.678 RESID 55 (C): 4.836 0.111 ----- -4.242 13.362 0.873 RESID 57 (P): ----- 0.222 ----- ----- 0.416 ----- RESID 58 (A): -0.431 -0.029 ----- -2.106 -2.217 -0.055 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 50 Average Difference: -0.525 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 58 Average Difference: -0.115 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.466 ppm Count: 51 Average Difference: 3.466 +/- 2.844 ppm DATA CS_STAT_INFO CB RMS: 5.695 ppm Count: 48 Average Difference: -0.449 +/- 5.737 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 50 Average Difference: -0.197 +/- 0.652 ppm