For BMRB entry 18192: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.394 0.643 RESID 2 (P): CA 63.812 63.812 62.686 1.126 RESID 2 (P): CB 32.090 32.090 30.836 1.254 RESID 3 (N): N 119.754 119.754 121.720 -1.966 RESID 3 (N): HA 4.835 4.835 4.564 0.271 RESID 3 (N): C 175.190 175.190 175.805 -0.615 RESID 3 (N): CA 53.478 53.478 54.858 -1.379 RESID 3 (N): CB 38.721 38.721 38.802 -0.081 RESID 3 (N): H 8.491 8.491 8.502 -0.011 RESID 4 (A): N 126.271 126.271 121.678 4.593 RESID 4 (A): HA 4.413 4.413 4.459 -0.046 RESID 4 (A): C 177.622 177.622 176.242 1.380 RESID 4 (A): CA 53.063 53.063 51.415 1.648 RESID 4 (A): CB 19.491 19.491 19.741 -0.250 RESID 4 (A): H 8.131 8.131 8.087 0.044 RESID 5 (Q): N 121.271 121.271 119.499 1.772 RESID 5 (Q): HA 4.442 4.442 4.271 0.171 RESID 5 (Q): C 175.901 175.901 174.775 1.126 RESID 5 (Q): CA 56.008 56.008 55.778 0.230 RESID 5 (Q): CB 29.400 29.400 29.327 0.073 RESID 5 (Q): H 8.409 8.409 7.790 0.619 RESID 6 (L): N 125.819 125.819 127.167 -1.348 RESID 6 (L): HA 4.502 4.502 4.692 -0.190 RESID 6 (L): C 177.094 177.094 175.796 1.298 RESID 6 (L): CA 55.454 55.454 54.192 1.262 RESID 6 (L): CB 42.451 42.451 43.807 -1.356 RESID 6 (L): H 8.335 8.335 8.550 -0.215 RESID 7 (I): N 124.628 124.628 126.690 -2.062 RESID 7 (I): HA 4.316 4.316 4.207 0.109 RESID 7 (I): C 176.133 176.133 175.544 0.589 RESID 7 (I): CA 60.985 60.985 60.181 0.804 RESID 7 (I): CB 38.890 38.890 36.531 2.359 RESID 7 (I): H 8.265 8.265 8.568 -0.303 RESID 8 (E): N 127.722 127.722 128.144 -0.422 RESID 8 (E): HA 4.423 4.423 4.242 0.181 RESID 8 (E): C 175.841 175.841 175.806 0.035 RESID 8 (E): CA 56.355 56.355 56.412 -0.057 RESID 8 (E): CB 30.897 30.897 30.512 0.385 RESID 8 (E): H 8.578 8.578 8.441 0.137 RESID 9 (D): N 126.139 126.139 127.389 -1.250 RESID 9 (D): HA 5.007 5.007 4.691 0.316 RESID 9 (D): C 174.445 174.445 174.495 -0.050 RESID 9 (D): CA 52.343 52.343 53.073 -0.730 RESID 9 (D): CB 41.626 41.626 41.172 0.454 RESID 9 (D): H 8.614 8.614 8.383 0.231 RESID 10 (P): HA 4.545 4.545 4.402 0.143 RESID 10 (P): C 177.478 177.478 176.008 1.470 RESID 10 (P): CA 63.727 63.727 62.772 0.955 RESID 10 (P): CB 32.335 32.335 32.358 -0.023 RESID 11 (L): N 122.716 122.716 126.177 -3.461 RESID 11 (L): HA 4.407 4.407 4.528 -0.121 RESID 11 (L): C 177.629 177.629 176.132 1.497 RESID 11 (L): CA 55.695 55.695 54.480 1.215 RESID 11 (L): CB 42.089 42.089 42.263 -0.174 RESID 11 (L): H 8.527 8.527 8.410 0.117 RESID 12 (D): N 122.287 122.287 128.089 -5.802 RESID 12 (D): HA 4.737 4.737 4.766 -0.029 RESID 12 (D): C 175.781 175.781 175.097 0.684 RESID 12 (D): CA 54.416 54.416 54.222 0.194 RESID 12 (D): CB 37.776 37.776 40.394 -2.618 RESID 12 (D): H 8.234 8.234 8.713 -0.479 RESID 13 (K): N 124.070 124.070 121.460 2.610 RESID 13 (K): HA 4.725 4.725 4.645 0.080 RESID 13 (K): CA 54.438 54.438 53.751 0.687 RESID 13 (K): CB 32.969 32.969 33.896 -0.927 RESID 13 (K): H 8.047 8.047 7.405 0.642 RESID 14 (P): HA 4.586 4.586 4.370 0.216 RESID 14 (P): C 177.107 177.107 176.037 1.070 RESID 14 (P): CA 63.234 63.234 63.047 0.187 RESID 14 (P): CB 32.236 32.236 31.993 0.243 RESID 15 (I): N 124.090 124.090 123.675 0.415 RESID 15 (I): HA 4.182 4.182 4.075 0.107 RESID 15 (I): C 176.174 176.174 175.021 1.153 RESID 15 (I): CA 61.576 61.576 60.518 1.058 RESID 15 (I): CB 38.962 38.962 38.735 0.227 RESID 15 (I): H 8.387 8.387 8.265 0.122 RESID 16 (Q): N 125.963 125.963 125.363 0.600 RESID 16 (Q): HA 4.563 4.563 4.163 0.400 RESID 16 (Q): C 174.963 174.963 174.032 0.931 RESID 16 (Q): CA 55.581 55.581 54.130 1.451 RESID 16 (Q): CB 30.726 30.726 30.455 0.271 RESID 16 (Q): H 8.427 8.427 8.344 0.083 RESID 17 (Y): N 122.442 122.442 117.557 4.885 RESID 17 (Y): HA 5.175 5.175 5.667 -0.492 RESID 17 (Y): C 175.592 175.592 175.959 -0.367 RESID 17 (Y): CA 57.170 57.170 56.428 0.742 RESID 17 (Y): CB 39.027 39.027 42.322 -3.295 RESID 17 (Y): H 8.367 8.367 8.303 0.064 RESID 18 (R): N 123.380 123.380 119.950 3.430 RESID 18 (R): HA 4.738 4.738 4.780 -0.042 RESID 18 (R): C 174.935 174.935 174.171 0.764 RESID 18 (R): CA 55.207 55.207 54.992 0.215 RESID 18 (R): CB 33.548 33.548 33.597 -0.049 RESID 18 (R): H 9.222 9.222 8.981 0.241 RESID 19 (V): N 124.734 124.734 119.603 5.131 RESID 19 (V): HA 4.306 4.306 4.657 -0.351 RESID 19 (V): C 176.354 176.354 175.721 0.633 RESID 19 (V): CA 62.035 62.035 60.698 1.337 RESID 19 (V): CB 32.971 32.971 32.173 0.798 RESID 19 (V): H 8.644 8.644 8.473 0.171 RESID 20 (C): N 132.149 132.149 126.791 5.358 RESID 20 (C): HA 4.316 4.316 4.469 -0.153 RESID 20 (C): C 177.863 177.863 176.463 1.400 RESID 20 (C): CA 60.555 60.555 59.716 0.839 RESID 20 (C): CB 30.645 30.645 27.909 2.736 RESID 20 (C): H 8.741 8.741 8.783 -0.042 RESID 21 (E): N 133.421 133.421 128.272 5.149 RESID 21 (E): HA 4.265 4.265 4.035 0.230 RESID 21 (E): C 176.735 176.735 176.933 -0.198 RESID 21 (E): CA 59.015 59.015 59.145 -0.130 RESID 21 (E): CB 29.758 29.758 29.124 0.634 RESID 21 (E): H 9.511 9.511 9.150 0.361 RESID 22 (K): N 123.412 123.412 115.984 7.428 RESID 22 (K): HA 4.544 4.544 4.493 0.051 RESID 22 (K): C 177.684 177.684 177.111 0.573 RESID 22 (K): CA 58.019 58.019 57.362 0.657 RESID 22 (K): CB 33.842 33.842 33.189 0.653 RESID 22 (K): H 9.432 9.432 8.326 1.106 RESID 23 (C): N 118.355 118.355 116.519 1.836 RESID 23 (C): HA 5.149 5.149 5.198 -0.049 RESID 23 (C): C 177.120 177.120 175.623 1.497 RESID 23 (C): CA 58.703 58.703 58.759 -0.056 RESID 23 (C): CB 33.201 33.201 29.580 3.621 RESID 23 (C): H 8.299 8.299 7.750 0.549 RESID 24 (G): N 115.011 115.011 107.132 7.879 RESID 24 (G): C 173.769 173.769 173.681 0.088 RESID 24 (G): CA 46.499 46.499 45.766 0.733 RESID 24 (G): H 8.187 8.187 8.483 -0.296 RESID 25 (K): N 125.262 125.262 121.003 4.259 RESID 25 (K): HA 4.741 4.741 4.768 -0.027 RESID 25 (K): C 174.609 174.609 174.346 0.263 RESID 25 (K): CA 56.281 56.281 52.467 3.814 RESID 25 (K): CB 33.294 33.294 32.662 0.632 RESID 25 (K): H 8.354 8.354 7.970 0.384 RESID 26 (P): HA 4.805 4.805 4.542 0.263 RESID 26 (P): C 176.638 176.638 175.979 0.659 RESID 26 (P): CA 62.515 62.515 62.900 -0.385 RESID 26 (P): CB 31.705 31.705 31.486 0.219 RESID 27 (L): N 127.332 127.332 126.262 1.070 RESID 27 (L): HA 4.711 4.711 4.628 0.083 RESID 27 (L): C 175.924 175.924 176.002 -0.078 RESID 27 (L): CA 53.193 53.193 53.440 -0.247 RESID 27 (L): CB 45.217 45.217 43.045 2.171 RESID 27 (L): H 8.974 8.974 9.101 -0.127 RESID 28 (A): N 126.497 126.497 126.261 0.236 RESID 28 (A): HA 4.567 4.567 5.100 -0.533 RESID 28 (A): C 179.666 179.666 178.921 0.745 RESID 28 (A): CA 52.205 52.205 50.567 1.638 RESID 28 (A): CB 18.852 18.852 20.528 -1.676 RESID 28 (A): H 8.672 8.672 8.606 0.066 RESID 29 (L): N 123.895 123.895 121.698 2.197 RESID 29 (L): HA 4.115 4.115 3.956 0.159 RESID 29 (L): C 179.332 179.332 178.414 0.918 RESID 29 (L): CA 58.118 58.118 57.669 0.449 RESID 29 (L): CB 41.711 41.711 41.543 0.168 RESID 29 (L): H 8.526 8.526 8.713 -0.187 RESID 30 (T): N 107.587 107.587 112.481 -4.894 RESID 30 (T): HA 4.342 4.342 4.129 0.213 RESID 30 (T): C 174.990 174.990 175.111 -0.121 RESID 30 (T): CA 62.629 62.629 65.339 -2.710 RESID 30 (T): CB 69.141 69.141 68.955 0.186 RESID 30 (T): H 7.656 7.656 8.129 -0.473 RESID 31 (A): N 126.319 126.319 122.835 3.484 RESID 31 (A): HA 4.406 4.406 5.118 -0.712 RESID 31 (A): C 178.620 178.620 178.233 0.387 RESID 31 (A): CA 52.191 52.191 51.788 0.403 RESID 31 (A): CB 21.300 21.300 19.708 1.592 RESID 31 (A): H 8.144 8.144 7.833 0.311 RESID 32 (I): N 122.332 122.332 121.490 0.842 RESID 32 (I): HA 3.999 3.999 3.693 0.306 RESID 32 (I): C 176.477 176.477 177.012 -0.535 RESID 32 (I): CA 65.127 65.127 63.918 1.209 RESID 32 (I): CB 36.373 36.373 38.249 -1.876 RESID 32 (I): H 7.526 7.526 7.794 -0.268 RESID 33 (V): N 123.628 123.628 114.640 8.988 RESID 33 (V): HA 3.850 3.850 3.638 0.212 RESID 33 (V): C 178.366 178.366 177.114 1.252 RESID 33 (V): CA 67.418 67.418 66.242 1.176 RESID 33 (V): CB 31.287 31.287 31.375 -0.088 RESID 33 (V): H 8.295 8.295 7.846 0.449 RESID 34 (D): N 121.374 121.374 120.372 1.002 RESID 34 (D): HA 4.558 4.558 4.243 0.315 RESID 34 (D): CA 57.287 57.287 57.010 0.277 RESID 34 (D): CB 42.336 42.336 40.395 1.941 RESID 34 (D): H 8.414 8.414 8.335 0.079 RESID 35 (H): N 119.960 119.960 120.925 -0.965 RESID 35 (H): HA 4.309 4.309 4.247 0.062 RESID 35 (H): C 177.297 177.297 176.968 0.329 RESID 35 (H): CA 60.584 60.584 59.808 0.776 RESID 35 (H): CB 28.911 28.911 30.120 -1.210 RESID 35 (H): H 8.398 8.398 8.094 0.304 RESID 36 (L): N 121.821 121.821 119.644 2.177 RESID 36 (L): HA 4.115 4.115 3.363 0.752 RESID 36 (L): C 179.898 179.898 178.661 1.237 RESID 36 (L): CA 58.118 58.118 57.563 0.555 RESID 36 (L): CB 42.456 42.456 41.919 0.537 RESID 36 (L): H 8.743 8.743 8.387 0.356 RESID 37 (E): N 119.779 119.779 116.646 3.133 RESID 37 (E): HA 4.190 4.190 4.101 0.089 RESID 37 (E): CA 59.098 59.098 58.622 0.476 RESID 37 (E): CB 30.607 30.607 29.726 0.881 RESID 37 (E): H 8.426 8.426 8.107 0.319 RESID 38 (N): N 113.867 113.867 116.326 -2.459 RESID 38 (N): C 176.831 176.831 174.860 1.971 RESID 38 (N): CA 54.069 54.069 52.980 1.089 RESID 38 (N): CB 41.374 41.374 40.432 0.942 RESID 38 (N): H 7.858 7.858 7.644 0.214 RESID 39 (H): N 118.394 118.394 117.996 0.398 RESID 39 (H): HA 4.979 4.979 4.444 0.535 RESID 39 (H): C 174.198 174.198 174.693 -0.495 RESID 39 (H): CA 56.296 56.296 55.210 1.086 RESID 39 (H): CB 32.367 32.367 30.358 2.009 RESID 39 (H): H 8.094 8.094 7.951 0.143 RESID 40 (C): N 124.402 124.402 120.205 4.197 RESID 40 (C): HA 3.854 3.854 4.634 -0.780 RESID 40 (C): C 176.038 176.038 174.300 1.738 RESID 40 (C): CA 61.530 61.530 57.698 3.832 RESID 40 (C): CB 29.552 29.552 29.389 0.163 RESID 40 (C): H 8.012 8.012 8.617 -0.605 RESID 41 (A): N 132.216 132.216 125.694 6.522 RESID 41 (A): HA 4.521 4.521 4.084 0.437 RESID 41 (A): C 178.363 178.363 177.762 0.601 RESID 41 (A): CA 53.010 53.010 52.578 0.432 RESID 41 (A): CB 19.514 19.514 18.316 1.198 RESID 41 (A): H 8.825 8.825 8.444 0.381 RESID 42 (G): N 111.388 111.388 111.542 -0.154 RESID 42 (G): C 173.234 173.234 173.733 -0.499 RESID 42 (G): CA 45.072 45.072 44.524 0.548 RESID 42 (G): H 8.879 8.879 8.525 0.354 RESID 43 (A): N 125.789 125.789 124.085 1.704 RESID 43 (A): HA 4.567 4.567 4.463 0.104 RESID 43 (A): C 177.165 177.165 176.298 0.867 RESID 43 (A): CA 52.625 52.625 52.530 0.095 RESID 43 (A): CB 19.964 19.964 19.070 0.894 RESID 43 (A): H 8.200 8.200 7.658 0.542 N HA C CA CB H RESID 3 (N): -1.966 0.271 -0.615 -1.379 -0.081 -0.011 RESID 4 (A): 4.593 -0.046 1.380 1.648 -0.250 0.044 RESID 5 (Q): 1.772 0.171 1.126 0.230 0.073 0.619 RESID 6 (L): -1.348 -0.190 1.298 1.262 -1.356 -0.215 RESID 7 (I): -2.062 0.109 0.589 0.804 2.359 -0.303 RESID 8 (E): -0.422 0.181 0.035 -0.057 0.385 0.137 RESID 9 (D): -1.250 0.316 -0.050 -0.730 0.454 0.231 RESID 10 (P): ----- 0.143 1.470 0.955 -0.023 ----- RESID 11 (L): -3.461 -0.121 1.497 1.215 -0.174 0.117 RESID 12 (D): -5.802 -0.029 0.684 0.194 -2.618 -0.479 RESID 13 (K): 2.610 0.080 ----- 0.687 -0.927 0.642 RESID 14 (P): ----- 0.216 1.070 0.187 0.243 ----- RESID 15 (I): 0.415 0.107 1.153 1.058 0.227 0.122 RESID 16 (Q): 0.600 0.400 0.931 1.451 0.271 0.083 RESID 17 (Y): 4.885 -0.492 -0.367 0.742 -3.295 0.064 RESID 18 (R): 3.430 -0.042 0.764 0.215 -0.049 0.241 RESID 19 (V): 5.131 -0.351 0.633 1.337 0.798 0.171 RESID 20 (C): 5.358 -0.153 1.400 0.839 2.736 -0.042 RESID 21 (E): 5.149 0.230 -0.198 -0.130 0.634 0.361 RESID 22 (K): 7.428 0.051 0.573 0.657 0.653 1.106 RESID 23 (C): 1.836 -0.049 1.497 -0.056 3.621 0.549 RESID 24 (G): 7.879 ----- 0.088 0.733 ----- -0.296 RESID 25 (K): 4.259 -0.027 0.263 3.814 0.632 0.384 RESID 26 (P): ----- 0.263 0.659 -0.385 0.219 ----- RESID 27 (L): 1.070 0.083 -0.078 -0.247 2.171 -0.127 RESID 28 (A): 0.236 -0.533 0.745 1.638 -1.676 0.066 RESID 29 (L): 2.197 0.159 0.918 0.449 0.168 -0.187 RESID 30 (T): -4.894 0.213 -0.121 -2.710 0.186 -0.473 RESID 31 (A): 3.484 -0.712 0.387 0.403 1.592 0.311 RESID 32 (I): 0.842 0.306 -0.535 1.209 -1.876 -0.268 RESID 33 (V): 8.988 0.212 1.252 1.176 -0.088 0.449 RESID 34 (D): 1.002 0.315 ----- 0.277 1.941 0.079 RESID 35 (H): -0.965 0.062 0.329 0.776 -1.210 0.304 RESID 36 (L): 2.177 0.752 1.237 0.555 0.537 0.356 RESID 37 (E): 3.133 0.089 ----- 0.476 0.881 0.319 RESID 38 (N): -2.459 ----- 1.971 1.089 0.942 0.214 RESID 39 (H): 0.398 0.535 -0.495 1.086 2.009 0.143 RESID 40 (C): 4.197 -0.780 1.738 3.832 0.163 -0.605 RESID 41 (A): 6.522 0.437 0.601 0.432 1.198 0.381 RESID 42 (G): -0.154 ----- -0.499 0.548 ----- 0.354 RESID 43 (A): 1.704 0.104 0.867 0.095 0.894 0.542 DATA CS_STAT_INFO N RMS: 3.819 ppm Count: 38 Average Difference: -1.750 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 42 Average Difference: -0.096 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 39 Average Difference: -0.637 +/- 0.691 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 42 Average Difference: -0.655 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 40 Average Difference: -0.340 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 38 Average Difference: -0.142 +/- 0.347 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.312 0.725 RESID 2 (P): CA 63.812 63.812 63.986 -0.174 RESID 2 (P): CB 32.090 32.090 32.034 0.056 RESID 3 (N): N 119.754 119.754 115.891 3.863 RESID 3 (N): HA 4.835 4.835 4.656 0.179 RESID 3 (N): C 175.190 175.190 174.330 0.860 RESID 3 (N): CA 53.478 53.478 52.465 1.013 RESID 3 (N): CB 38.721 38.721 37.817 0.904 RESID 3 (N): H 8.491 8.491 8.184 0.307 RESID 4 (A): N 126.271 126.271 123.335 2.936 RESID 4 (A): HA 4.413 4.413 4.485 -0.072 RESID 4 (A): C 177.622 177.622 176.366 1.256 RESID 4 (A): CA 53.063 53.063 52.027 1.036 RESID 4 (A): CB 19.491 19.491 20.479 -0.988 RESID 4 (A): H 8.131 8.131 7.170 0.961 RESID 5 (Q): N 121.271 121.271 121.959 -0.688 RESID 5 (Q): HA 4.442 4.442 4.234 0.208 RESID 5 (Q): C 175.901 175.901 175.812 0.089 RESID 5 (Q): CA 56.008 56.008 55.764 0.244 RESID 5 (Q): CB 29.400 29.400 28.953 0.447 RESID 5 (Q): H 8.409 8.409 8.369 0.040 RESID 6 (L): N 125.819 125.819 125.339 0.480 RESID 6 (L): HA 4.502 4.502 4.303 0.199 RESID 6 (L): C 177.094 177.094 177.279 -0.185 RESID 6 (L): CA 55.454 55.454 54.900 0.554 RESID 6 (L): CB 42.451 42.451 41.906 0.545 RESID 6 (L): H 8.335 8.335 8.319 0.016 RESID 7 (I): N 124.628 124.628 124.870 -0.242 RESID 7 (I): HA 4.316 4.316 4.316 -0.000 RESID 7 (I): C 176.133 176.133 175.031 1.102 RESID 7 (I): CA 60.985 60.985 60.615 0.370 RESID 7 (I): CB 38.890 38.890 40.591 -1.701 RESID 7 (I): H 8.265 8.265 8.162 0.103 RESID 8 (E): N 127.722 127.722 128.644 -0.922 RESID 8 (E): HA 4.423 4.423 4.436 -0.013 RESID 8 (E): C 175.841 175.841 175.965 -0.124 RESID 8 (E): CA 56.355 56.355 56.206 0.149 RESID 8 (E): CB 30.897 30.897 29.465 1.432 RESID 8 (E): H 8.578 8.578 8.516 0.062 RESID 9 (D): N 126.139 126.139 124.323 1.816 RESID 9 (D): HA 5.007 5.007 4.829 0.178 RESID 9 (D): C 174.445 174.445 174.743 -0.298 RESID 9 (D): CA 52.343 52.343 51.992 0.351 RESID 9 (D): CB 41.626 41.626 41.052 0.574 RESID 9 (D): H 8.614 8.614 8.265 0.349 RESID 10 (P): HA 4.545 4.545 4.380 0.165 RESID 10 (P): C 177.478 177.478 175.797 1.681 RESID 10 (P): CA 63.727 63.727 63.814 -0.087 RESID 10 (P): CB 32.335 32.335 31.707 0.628 RESID 11 (L): N 122.716 122.716 123.100 -0.384 RESID 11 (L): HA 4.407 4.407 4.759 -0.352 RESID 11 (L): C 177.629 177.629 176.441 1.188 RESID 11 (L): CA 55.695 55.695 52.898 2.797 RESID 11 (L): CB 42.089 42.089 45.103 -3.014 RESID 11 (L): H 8.527 8.527 7.783 0.744 RESID 12 (D): N 122.287 122.287 117.741 4.546 RESID 12 (D): HA 4.737 4.737 4.604 0.133 RESID 12 (D): C 175.781 175.781 175.984 -0.203 RESID 12 (D): CA 54.416 54.416 54.431 -0.015 RESID 12 (D): CB 37.776 37.776 41.149 -3.373 RESID 12 (D): H 8.234 8.234 8.524 -0.289 RESID 13 (K): N 124.070 124.070 122.123 1.947 RESID 13 (K): HA 4.725 4.725 4.519 0.206 RESID 13 (K): CA 54.438 54.438 54.032 0.406 RESID 13 (K): CB 32.969 32.969 33.336 -0.367 RESID 13 (K): H 8.047 8.047 7.876 0.171 RESID 14 (P): HA 4.586 4.586 4.519 0.067 RESID 14 (P): C 177.107 177.107 175.561 1.546 RESID 14 (P): CA 63.234 63.234 62.393 0.841 RESID 14 (P): CB 32.236 32.236 32.411 -0.175 RESID 15 (I): N 124.090 124.090 124.203 -0.113 RESID 15 (I): HA 4.182 4.182 4.037 0.145 RESID 15 (I): C 176.174 176.174 175.280 0.894 RESID 15 (I): CA 61.576 61.576 60.126 1.450 RESID 15 (I): CB 38.962 38.962 36.324 2.638 RESID 15 (I): H 8.387 8.387 8.402 -0.015 RESID 16 (Q): N 125.963 125.963 126.366 -0.403 RESID 16 (Q): HA 4.563 4.563 4.346 0.217 RESID 16 (Q): C 174.963 174.963 174.252 0.711 RESID 16 (Q): CA 55.581 55.581 53.450 2.131 RESID 16 (Q): CB 30.726 30.726 31.577 -0.851 RESID 16 (Q): H 8.427 8.427 8.083 0.344 RESID 17 (Y): N 122.442 122.442 119.329 3.113 RESID 17 (Y): HA 5.175 5.175 5.422 -0.247 RESID 17 (Y): C 175.592 175.592 176.330 -0.738 RESID 17 (Y): CA 57.170 57.170 56.912 0.258 RESID 17 (Y): CB 39.027 39.027 39.934 -0.907 RESID 17 (Y): H 8.367 8.367 8.414 -0.047 RESID 18 (R): N 123.380 123.380 122.958 0.422 RESID 18 (R): HA 4.738 4.738 4.845 -0.107 RESID 18 (R): C 174.935 174.935 174.320 0.615 RESID 18 (R): CA 55.207 55.207 54.509 0.698 RESID 18 (R): CB 33.548 33.548 33.376 0.172 RESID 18 (R): H 9.222 9.222 9.065 0.157 RESID 19 (V): N 124.734 124.734 119.095 5.639 RESID 19 (V): HA 4.306 4.306 4.803 -0.497 RESID 19 (V): C 176.354 176.354 175.881 0.473 RESID 19 (V): CA 62.035 62.035 60.852 1.183 RESID 19 (V): CB 32.971 32.971 32.178 0.792 RESID 19 (V): H 8.644 8.644 8.366 0.278 RESID 20 (C): N 132.149 132.149 127.592 4.557 RESID 20 (C): HA 4.316 4.316 4.471 -0.155 RESID 20 (C): C 177.863 177.863 176.885 0.978 RESID 20 (C): CA 60.555 60.555 59.619 0.936 RESID 20 (C): CB 30.645 30.645 28.873 1.772 RESID 20 (C): H 8.741 8.741 8.848 -0.107 RESID 21 (E): N 133.421 133.421 126.882 6.539 RESID 21 (E): HA 4.265 4.265 3.988 0.277 RESID 21 (E): C 176.735 176.735 177.359 -0.624 RESID 21 (E): CA 59.015 59.015 59.202 -0.187 RESID 21 (E): CB 29.758 29.758 29.789 -0.031 RESID 21 (E): H 9.511 9.511 8.996 0.515 RESID 22 (K): N 123.412 123.412 116.523 6.889 RESID 22 (K): HA 4.544 4.544 4.294 0.250 RESID 22 (K): C 177.684 177.684 177.893 -0.209 RESID 22 (K): CA 58.019 58.019 58.186 -0.167 RESID 22 (K): CB 33.842 33.842 33.005 0.837 RESID 22 (K): H 9.432 9.432 7.906 1.526 RESID 23 (C): N 118.355 118.355 115.275 3.080 RESID 23 (C): HA 5.149 5.149 4.488 0.661 RESID 23 (C): C 177.120 177.120 176.038 1.082 RESID 23 (C): CA 58.703 58.703 59.155 -0.452 RESID 23 (C): CB 33.201 33.201 27.512 5.689 RESID 23 (C): H 8.299 8.299 7.851 0.448 RESID 24 (G): N 115.011 115.011 108.308 6.703 RESID 24 (G): C 173.769 173.769 173.906 -0.137 RESID 24 (G): CA 46.499 46.499 46.061 0.438 RESID 24 (G): H 8.187 8.187 8.009 0.178 RESID 25 (K): N 125.262 125.262 120.099 5.163 RESID 25 (K): HA 4.741 4.741 4.647 0.094 RESID 25 (K): C 174.609 174.609 174.487 0.122 RESID 25 (K): CA 56.281 56.281 52.855 3.426 RESID 25 (K): CB 33.294 33.294 33.574 -0.280 RESID 25 (K): H 8.354 8.354 7.802 0.552 RESID 26 (P): HA 4.805 4.805 4.562 0.243 RESID 26 (P): C 176.638 176.638 175.717 0.921 RESID 26 (P): CA 62.515 62.515 62.809 -0.294 RESID 26 (P): CB 31.705 31.705 31.852 -0.147 RESID 27 (L): N 127.332 127.332 126.475 0.857 RESID 27 (L): HA 4.711 4.711 4.645 0.066 RESID 27 (L): C 175.924 175.924 175.512 0.412 RESID 27 (L): CA 53.193 53.193 53.014 0.179 RESID 27 (L): CB 45.217 45.217 44.325 0.892 RESID 27 (L): H 8.974 8.974 9.138 -0.164 RESID 28 (A): N 126.497 126.497 127.873 -1.376 RESID 28 (A): HA 4.567 4.567 4.845 -0.278 RESID 28 (A): C 179.666 179.666 179.170 0.496 RESID 28 (A): CA 52.205 52.205 50.739 1.466 RESID 28 (A): CB 18.852 18.852 19.830 -0.978 RESID 28 (A): H 8.672 8.672 8.737 -0.065 RESID 29 (L): N 123.895 123.895 124.227 -0.332 RESID 29 (L): HA 4.115 4.115 3.841 0.274 RESID 29 (L): C 179.332 179.332 178.738 0.594 RESID 29 (L): CA 58.118 58.118 57.791 0.327 RESID 29 (L): CB 41.711 41.711 41.384 0.327 RESID 29 (L): H 8.526 8.526 8.599 -0.073 RESID 30 (T): N 107.587 107.587 111.691 -4.104 RESID 30 (T): HA 4.342 4.342 4.065 0.277 RESID 30 (T): C 174.990 174.990 175.192 -0.202 RESID 30 (T): CA 62.629 62.629 64.978 -2.349 RESID 30 (T): CB 69.141 69.141 68.584 0.557 RESID 30 (T): H 7.656 7.656 8.170 -0.514 RESID 31 (A): N 126.319 126.319 122.359 3.960 RESID 31 (A): HA 4.406 4.406 4.912 -0.506 RESID 31 (A): C 178.620 178.620 177.757 0.863 RESID 31 (A): CA 52.191 52.191 51.525 0.666 RESID 31 (A): CB 21.300 21.300 19.930 1.370 RESID 31 (A): H 8.144 8.144 7.996 0.148 RESID 32 (I): N 122.332 122.332 121.029 1.303 RESID 32 (I): HA 3.999 3.999 3.845 0.154 RESID 32 (I): C 176.477 176.477 176.846 -0.369 RESID 32 (I): CA 65.127 65.127 63.311 1.816 RESID 32 (I): CB 36.373 36.373 37.836 -1.463 RESID 32 (I): H 7.526 7.526 7.296 0.230 RESID 33 (V): N 123.628 123.628 118.578 5.050 RESID 33 (V): HA 3.850 3.850 3.489 0.361 RESID 33 (V): C 178.366 178.366 177.010 1.356 RESID 33 (V): CA 67.418 67.418 67.164 0.254 RESID 33 (V): CB 31.287 31.287 31.282 0.006 RESID 33 (V): H 8.295 8.295 7.803 0.492 RESID 34 (D): N 121.374 121.374 117.772 3.602 RESID 34 (D): HA 4.558 4.558 4.575 -0.017 RESID 34 (D): CA 57.287 57.287 56.543 0.744 RESID 34 (D): CB 42.336 42.336 40.383 1.953 RESID 34 (D): H 8.414 8.414 8.335 0.079 RESID 35 (H): N 119.960 119.960 120.117 -0.157 RESID 35 (H): HA 4.309 4.309 4.183 0.126 RESID 35 (H): C 177.297 177.297 177.235 0.062 RESID 35 (H): CA 60.584 60.584 59.683 0.901 RESID 35 (H): CB 28.911 28.911 30.017 -1.107 RESID 35 (H): H 8.398 8.398 8.004 0.394 RESID 36 (L): N 121.821 121.821 117.763 4.058 RESID 36 (L): HA 4.115 4.115 3.341 0.774 RESID 36 (L): C 179.898 179.898 178.497 1.401 RESID 36 (L): CA 58.118 58.118 57.615 0.503 RESID 36 (L): CB 42.456 42.456 41.851 0.605 RESID 36 (L): H 8.743 8.743 8.239 0.504 RESID 37 (E): N 119.779 119.779 116.375 3.404 RESID 37 (E): HA 4.190 4.190 4.105 0.085 RESID 37 (E): CA 59.098 59.098 58.479 0.619 RESID 37 (E): CB 30.607 30.607 29.858 0.749 RESID 37 (E): H 8.426 8.426 7.901 0.525 RESID 38 (N): N 113.867 113.867 115.929 -2.062 RESID 38 (N): C 176.831 176.831 174.576 2.255 RESID 38 (N): CA 54.069 54.069 52.684 1.385 RESID 38 (N): CB 41.374 41.374 39.533 1.841 RESID 38 (N): H 7.858 7.858 7.836 0.022 RESID 39 (H): N 118.394 118.394 118.071 0.323 RESID 39 (H): HA 4.979 4.979 4.492 0.487 RESID 39 (H): C 174.198 174.198 175.173 -0.975 RESID 39 (H): CA 56.296 56.296 54.850 1.446 RESID 39 (H): CB 32.367 32.367 30.806 1.561 RESID 39 (H): H 8.094 8.094 8.055 0.040 RESID 40 (C): N 124.402 124.402 119.402 5.000 RESID 40 (C): HA 3.854 3.854 4.613 -0.759 RESID 40 (C): C 176.038 176.038 174.618 1.420 RESID 40 (C): CA 61.530 61.530 57.125 4.405 RESID 40 (C): CB 29.552 29.552 28.519 1.033 RESID 40 (C): H 8.012 8.012 8.600 -0.588 RESID 41 (A): N 132.216 132.216 128.943 3.273 RESID 41 (A): HA 4.521 4.521 4.138 0.383 RESID 41 (A): C 178.363 178.363 178.061 0.302 RESID 41 (A): CA 53.010 53.010 52.761 0.249 RESID 41 (A): CB 19.514 19.514 18.854 0.660 RESID 41 (A): H 8.825 8.825 8.360 0.465 RESID 42 (G): N 111.388 111.388 109.419 1.969 RESID 42 (G): C 173.234 173.234 174.351 -1.117 RESID 42 (G): CA 45.072 45.072 44.934 0.138 RESID 42 (G): H 8.879 8.879 8.422 0.457 RESID 43 (A): N 125.789 125.789 123.824 1.965 RESID 43 (A): HA 4.567 4.567 4.291 0.276 RESID 43 (A): C 177.165 177.165 176.665 0.500 RESID 43 (A): CA 52.625 52.625 52.814 -0.189 RESID 43 (A): CB 19.964 19.964 18.749 1.215 RESID 43 (A): H 8.200 8.200 7.555 0.645 N HA C CA CB H RESID 3 (N): 3.863 0.179 0.860 1.013 0.904 0.307 RESID 4 (A): 2.936 -0.072 1.256 1.036 -0.988 0.961 RESID 5 (Q): -0.688 0.208 0.089 0.244 0.447 0.040 RESID 6 (L): 0.480 0.199 -0.185 0.554 0.545 0.016 RESID 7 (I): -0.242 -0.000 1.102 0.370 -1.701 0.103 RESID 8 (E): -0.922 -0.013 -0.124 0.149 1.432 0.062 RESID 9 (D): 1.816 0.178 -0.298 0.351 0.574 0.349 RESID 10 (P): ----- 0.165 1.681 -0.087 0.628 ----- RESID 11 (L): -0.384 -0.352 1.188 2.797 -3.014 0.744 RESID 12 (D): 4.546 0.133 -0.203 -0.015 -3.373 -0.289 RESID 13 (K): 1.947 0.206 ----- 0.406 -0.367 0.171 RESID 14 (P): ----- 0.067 1.546 0.841 -0.175 ----- RESID 15 (I): -0.113 0.145 0.894 1.450 2.638 -0.015 RESID 16 (Q): -0.403 0.217 0.711 2.131 -0.851 0.344 RESID 17 (Y): 3.113 -0.247 -0.738 0.258 -0.907 -0.047 RESID 18 (R): 0.422 -0.107 0.615 0.698 0.172 0.157 RESID 19 (V): 5.639 -0.497 0.473 1.183 0.792 0.278 RESID 20 (C): 4.557 -0.155 0.978 0.936 1.772 -0.107 RESID 21 (E): 6.539 0.277 -0.624 -0.187 -0.031 0.515 RESID 22 (K): 6.889 0.250 -0.209 -0.167 0.837 1.526 RESID 23 (C): 3.080 0.661 1.082 -0.452 5.689 0.448 RESID 24 (G): 6.703 ----- -0.137 0.438 ----- 0.178 RESID 25 (K): 5.163 0.094 0.122 3.426 -0.280 0.552 RESID 26 (P): ----- 0.243 0.921 -0.294 -0.147 ----- RESID 27 (L): 0.857 0.066 0.412 0.179 0.892 -0.164 RESID 28 (A): -1.376 -0.278 0.496 1.466 -0.978 -0.065 RESID 29 (L): -0.332 0.274 0.594 0.327 0.327 -0.073 RESID 30 (T): -4.104 0.277 -0.202 -2.349 0.557 -0.514 RESID 31 (A): 3.960 -0.506 0.863 0.666 1.370 0.148 RESID 32 (I): 1.303 0.154 -0.369 1.816 -1.463 0.230 RESID 33 (V): 5.050 0.361 1.356 0.254 0.006 0.492 RESID 34 (D): 3.602 -0.017 ----- 0.744 1.953 0.079 RESID 35 (H): -0.157 0.126 0.062 0.901 -1.107 0.394 RESID 36 (L): 4.058 0.774 1.401 0.503 0.605 0.504 RESID 37 (E): 3.404 0.085 ----- 0.619 0.749 0.525 RESID 38 (N): -2.062 ----- 2.255 1.385 1.841 0.022 RESID 39 (H): 0.323 0.487 -0.975 1.446 1.561 0.040 RESID 40 (C): 5.000 -0.759 1.420 4.405 1.033 -0.588 RESID 41 (A): 3.273 0.383 0.302 0.249 0.660 0.465 RESID 42 (G): 1.969 ----- -1.117 0.138 ----- 0.457 RESID 43 (A): 1.965 0.276 0.500 -0.189 1.215 0.645 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 38 Average Difference: -2.149 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 42 Average Difference: -0.119 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 39 Average Difference: -0.480 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 42 Average Difference: -0.702 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 40 Average Difference: -0.347 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 38 Average Difference: -0.234 +/- 0.389 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.289 0.748 RESID 2 (P): CA 63.812 63.812 62.763 1.049 RESID 2 (P): CB 32.090 32.090 33.221 -1.131 RESID 3 (N): N 119.754 119.754 120.703 -0.949 RESID 3 (N): HA 4.835 4.835 4.505 0.330 RESID 3 (N): C 175.190 175.190 174.968 0.222 RESID 3 (N): CA 53.478 53.478 53.914 -0.436 RESID 3 (N): CB 38.721 38.721 38.968 -0.246 RESID 3 (N): H 8.491 8.491 9.020 -0.529 RESID 4 (A): N 126.271 126.271 122.473 3.798 RESID 4 (A): HA 4.413 4.413 4.515 -0.102 RESID 4 (A): C 177.622 177.622 175.989 1.633 RESID 4 (A): CA 53.063 53.063 51.207 1.856 RESID 4 (A): CB 19.491 19.491 20.064 -0.573 RESID 4 (A): H 8.131 8.131 7.774 0.357 RESID 5 (Q): N 121.271 121.271 118.576 2.695 RESID 5 (Q): HA 4.442 4.442 4.313 0.129 RESID 5 (Q): C 175.901 175.901 175.082 0.819 RESID 5 (Q): CA 56.008 56.008 55.339 0.669 RESID 5 (Q): CB 29.400 29.400 29.498 -0.098 RESID 5 (Q): H 8.409 8.409 8.300 0.109 RESID 6 (L): N 125.819 125.819 124.731 1.088 RESID 6 (L): HA 4.502 4.502 4.347 0.155 RESID 6 (L): C 177.094 177.094 176.003 1.091 RESID 6 (L): CA 55.454 55.454 54.917 0.537 RESID 6 (L): CB 42.451 42.451 42.281 0.170 RESID 6 (L): H 8.335 8.335 8.448 -0.113 RESID 7 (I): N 124.628 124.628 126.269 -1.641 RESID 7 (I): HA 4.316 4.316 4.390 -0.074 RESID 7 (I): C 176.133 176.133 174.522 1.611 RESID 7 (I): CA 60.985 60.985 60.642 0.343 RESID 7 (I): CB 38.890 38.890 40.426 -1.536 RESID 7 (I): H 8.265 8.265 8.278 -0.013 RESID 8 (E): N 127.722 127.722 127.512 0.210 RESID 8 (E): HA 4.423 4.423 4.403 0.020 RESID 8 (E): C 175.841 175.841 175.332 0.509 RESID 8 (E): CA 56.355 56.355 56.052 0.303 RESID 8 (E): CB 30.897 30.897 30.378 0.519 RESID 8 (E): H 8.578 8.578 8.611 -0.033 RESID 9 (D): N 126.139 126.139 126.130 0.009 RESID 9 (D): HA 5.007 5.007 4.820 0.187 RESID 9 (D): C 174.445 174.445 174.544 -0.099 RESID 9 (D): CA 52.343 52.343 52.118 0.225 RESID 9 (D): CB 41.626 41.626 41.425 0.201 RESID 9 (D): H 8.614 8.614 8.448 0.166 RESID 10 (P): HA 4.545 4.545 4.478 0.067 RESID 10 (P): C 177.478 177.478 176.030 1.448 RESID 10 (P): CA 63.727 63.727 62.490 1.237 RESID 10 (P): CB 32.335 32.335 32.455 -0.120 RESID 11 (L): N 122.716 122.716 123.812 -1.096 RESID 11 (L): HA 4.407 4.407 4.308 0.099 RESID 11 (L): C 177.629 177.629 176.793 0.836 RESID 11 (L): CA 55.695 55.695 54.739 0.956 RESID 11 (L): CB 42.089 42.089 40.656 1.433 RESID 11 (L): H 8.527 8.527 8.367 0.160 RESID 12 (D): N 122.287 122.287 124.808 -2.521 RESID 12 (D): HA 4.737 4.737 4.747 -0.010 RESID 12 (D): C 175.781 175.781 175.525 0.256 RESID 12 (D): CA 54.416 54.416 53.237 1.179 RESID 12 (D): CB 37.776 37.776 42.310 -4.534 RESID 12 (D): H 8.234 8.234 8.086 0.148 RESID 13 (K): N 124.070 124.070 126.225 -2.155 RESID 13 (K): HA 4.725 4.725 4.479 0.246 RESID 13 (K): CA 54.438 54.438 54.690 -0.252 RESID 13 (K): CB 32.969 32.969 32.497 0.472 RESID 13 (K): H 8.047 8.047 8.343 -0.296 RESID 14 (P): HA 4.586 4.586 4.364 0.222 RESID 14 (P): C 177.107 177.107 175.946 1.161 RESID 14 (P): CA 63.234 63.234 62.970 0.264 RESID 14 (P): CB 32.236 32.236 32.080 0.156 RESID 15 (I): N 124.090 124.090 123.983 0.107 RESID 15 (I): HA 4.182 4.182 4.100 0.082 RESID 15 (I): C 176.174 176.174 175.408 0.766 RESID 15 (I): CA 61.576 61.576 59.468 2.108 RESID 15 (I): CB 38.962 38.962 37.934 1.028 RESID 15 (I): H 8.387 8.387 8.362 0.025 RESID 16 (Q): N 125.963 125.963 124.610 1.353 RESID 16 (Q): HA 4.563 4.563 4.538 0.025 RESID 16 (Q): C 174.963 174.963 174.443 0.520 RESID 16 (Q): CA 55.581 55.581 54.188 1.393 RESID 16 (Q): CB 30.726 30.726 30.386 0.340 RESID 16 (Q): H 8.427 8.427 8.465 -0.038 RESID 17 (Y): N 122.442 122.442 119.845 2.597 RESID 17 (Y): HA 5.175 5.175 5.455 -0.280 RESID 17 (Y): C 175.592 175.592 175.927 -0.335 RESID 17 (Y): CA 57.170 57.170 56.919 0.251 RESID 17 (Y): CB 39.027 39.027 40.822 -1.794 RESID 17 (Y): H 8.367 8.367 8.500 -0.133 RESID 18 (R): N 123.380 123.380 124.005 -0.625 RESID 18 (R): HA 4.738 4.738 4.843 -0.105 RESID 18 (R): C 174.935 174.935 174.631 0.304 RESID 18 (R): CA 55.207 55.207 54.172 1.035 RESID 18 (R): CB 33.548 33.548 33.766 -0.218 RESID 18 (R): H 9.222 9.222 9.297 -0.075 RESID 19 (V): N 124.734 124.734 121.984 2.750 RESID 19 (V): HA 4.306 4.306 4.677 -0.371 RESID 19 (V): C 176.354 176.354 175.800 0.554 RESID 19 (V): CA 62.035 62.035 60.931 1.104 RESID 19 (V): CB 32.971 32.971 32.220 0.751 RESID 19 (V): H 8.644 8.644 8.410 0.234 RESID 20 (C): N 132.149 132.149 128.510 3.639 RESID 20 (C): HA 4.316 4.316 4.414 -0.098 RESID 20 (C): C 177.863 177.863 176.197 1.666 RESID 20 (C): CA 60.555 60.555 59.880 0.675 RESID 20 (C): CB 30.645 30.645 27.449 3.196 RESID 20 (C): H 8.741 8.741 8.971 -0.230 RESID 21 (E): N 133.421 133.421 127.962 5.459 RESID 21 (E): HA 4.265 4.265 3.942 0.323 RESID 21 (E): C 176.735 176.735 177.366 -0.631 RESID 21 (E): CA 59.015 59.015 59.501 -0.486 RESID 21 (E): CB 29.758 29.758 29.627 0.131 RESID 21 (E): H 9.511 9.511 9.034 0.477 RESID 22 (K): N 123.412 123.412 115.008 8.404 RESID 22 (K): HA 4.544 4.544 4.219 0.325 RESID 22 (K): C 177.684 177.684 177.097 0.587 RESID 22 (K): CA 58.019 58.019 57.763 0.256 RESID 22 (K): CB 33.842 33.842 32.514 1.328 RESID 22 (K): H 9.432 9.432 8.456 0.976 RESID 23 (C): N 118.355 118.355 117.312 1.043 RESID 23 (C): HA 5.149 5.149 4.617 0.532 RESID 23 (C): C 177.120 177.120 176.676 0.444 RESID 23 (C): CA 58.703 58.703 59.474 -0.770 RESID 23 (C): CB 33.201 33.201 28.199 5.002 RESID 23 (C): H 8.299 8.299 7.741 0.558 RESID 24 (G): N 115.011 115.011 109.468 5.543 RESID 24 (G): C 173.769 173.769 173.491 0.278 RESID 24 (G): CA 46.499 46.499 45.462 1.037 RESID 24 (G): H 8.187 8.187 8.696 -0.509 RESID 25 (K): N 125.262 125.262 120.864 4.398 RESID 25 (K): HA 4.741 4.741 4.831 -0.090 RESID 25 (K): C 174.609 174.609 174.083 0.526 RESID 25 (K): CA 56.281 56.281 52.633 3.648 RESID 25 (K): CB 33.294 33.294 34.051 -0.757 RESID 25 (K): H 8.354 8.354 7.587 0.767 RESID 26 (P): HA 4.805 4.805 4.841 -0.036 RESID 26 (P): C 176.638 176.638 176.206 0.432 RESID 26 (P): CA 62.515 62.515 62.432 0.083 RESID 26 (P): CB 31.705 31.705 31.354 0.351 RESID 27 (L): N 127.332 127.332 121.016 6.316 RESID 27 (L): HA 4.711 4.711 4.992 -0.281 RESID 27 (L): C 175.924 175.924 175.451 0.473 RESID 27 (L): CA 53.193 53.193 52.933 0.260 RESID 27 (L): CB 45.217 45.217 45.160 0.057 RESID 27 (L): H 8.974 8.974 8.809 0.165 RESID 28 (A): N 126.497 126.497 123.031 3.466 RESID 28 (A): HA 4.567 4.567 4.396 0.171 RESID 28 (A): C 179.666 179.666 178.953 0.713 RESID 28 (A): CA 52.205 52.205 50.774 1.431 RESID 28 (A): CB 18.852 18.852 19.426 -0.574 RESID 28 (A): H 8.672 8.672 8.380 0.292 RESID 29 (L): N 123.895 123.895 122.407 1.488 RESID 29 (L): HA 4.115 4.115 3.992 0.123 RESID 29 (L): C 179.332 179.332 178.162 1.170 RESID 29 (L): CA 58.118 58.118 57.086 1.032 RESID 29 (L): CB 41.711 41.711 41.257 0.454 RESID 29 (L): H 8.526 8.526 8.647 -0.121 RESID 30 (T): N 107.587 107.587 108.721 -1.134 RESID 30 (T): HA 4.342 4.342 4.090 0.252 RESID 30 (T): C 174.990 174.990 174.937 0.053 RESID 30 (T): CA 62.629 62.629 64.459 -1.830 RESID 30 (T): CB 69.141 69.141 68.725 0.416 RESID 30 (T): H 7.656 7.656 7.899 -0.243 RESID 31 (A): N 126.319 126.319 123.105 3.214 RESID 31 (A): HA 4.406 4.406 4.577 -0.171 RESID 31 (A): C 178.620 178.620 178.235 0.385 RESID 31 (A): CA 52.191 52.191 51.415 0.776 RESID 31 (A): CB 21.300 21.300 19.642 1.658 RESID 31 (A): H 8.144 8.144 7.875 0.269 RESID 32 (I): N 122.332 122.332 121.952 0.380 RESID 32 (I): HA 3.999 3.999 3.732 0.267 RESID 32 (I): C 176.477 176.477 176.631 -0.154 RESID 32 (I): CA 65.127 65.127 64.475 0.652 RESID 32 (I): CB 36.373 36.373 37.766 -1.393 RESID 32 (I): H 7.526 7.526 7.517 0.009 RESID 33 (V): N 123.628 123.628 118.851 4.777 RESID 33 (V): HA 3.850 3.850 3.612 0.238 RESID 33 (V): C 178.366 178.366 176.667 1.699 RESID 33 (V): CA 67.418 67.418 65.970 1.448 RESID 33 (V): CB 31.287 31.287 31.406 -0.119 RESID 33 (V): H 8.295 8.295 8.387 -0.092 RESID 34 (D): N 121.374 121.374 119.339 2.035 RESID 34 (D): HA 4.558 4.558 4.195 0.363 RESID 34 (D): CA 57.287 57.287 57.744 -0.457 RESID 34 (D): CB 42.336 42.336 40.795 1.541 RESID 34 (D): H 8.414 8.414 8.043 0.371 RESID 35 (H): N 119.960 119.960 119.230 0.730 RESID 35 (H): HA 4.309 4.309 4.280 0.029 RESID 35 (H): C 177.297 177.297 177.368 -0.071 RESID 35 (H): CA 60.584 60.584 59.283 1.301 RESID 35 (H): CB 28.911 28.911 30.130 -1.219 RESID 35 (H): H 8.398 8.398 8.054 0.344 RESID 36 (L): N 121.821 121.821 118.673 3.148 RESID 36 (L): HA 4.115 4.115 3.531 0.584 RESID 36 (L): C 179.898 179.898 177.828 2.070 RESID 36 (L): CA 58.118 58.118 57.477 0.641 RESID 36 (L): CB 42.456 42.456 42.075 0.381 RESID 36 (L): H 8.743 8.743 8.164 0.579 RESID 37 (E): N 119.779 119.779 115.377 4.402 RESID 37 (E): HA 4.190 4.190 4.187 0.003 RESID 37 (E): CA 59.098 59.098 58.045 1.053 RESID 37 (E): CB 30.607 30.607 29.873 0.734 RESID 37 (E): H 8.426 8.426 8.108 0.318 RESID 38 (N): N 113.867 113.867 116.140 -2.273 RESID 38 (N): C 176.831 176.831 174.881 1.950 RESID 38 (N): CA 54.069 54.069 52.652 1.417 RESID 38 (N): CB 41.374 41.374 39.831 1.543 RESID 38 (N): H 7.858 7.858 7.708 0.150 RESID 39 (H): N 118.394 118.394 116.826 1.568 RESID 39 (H): HA 4.979 4.979 4.297 0.682 RESID 39 (H): C 174.198 174.198 174.924 -0.726 RESID 39 (H): CA 56.296 56.296 55.239 1.056 RESID 39 (H): CB 32.367 32.367 30.500 1.867 RESID 39 (H): H 8.094 8.094 7.910 0.184 RESID 40 (C): N 124.402 124.402 120.400 4.002 RESID 40 (C): HA 3.854 3.854 4.402 -0.548 RESID 40 (C): C 176.038 176.038 173.972 2.066 RESID 40 (C): CA 61.530 61.530 58.320 3.210 RESID 40 (C): CB 29.552 29.552 27.536 2.016 RESID 40 (C): H 8.012 8.012 8.519 -0.507 RESID 41 (A): N 132.216 132.216 129.154 3.062 RESID 41 (A): HA 4.521 4.521 4.182 0.339 RESID 41 (A): C 178.363 178.363 177.232 1.131 RESID 41 (A): CA 53.010 53.010 52.039 0.971 RESID 41 (A): CB 19.514 19.514 19.193 0.321 RESID 41 (A): H 8.825 8.825 8.123 0.702 RESID 42 (G): N 111.388 111.388 108.591 2.797 RESID 42 (G): C 173.234 173.234 173.781 -0.547 RESID 42 (G): CA 45.072 45.072 44.930 0.142 RESID 42 (G): H 8.879 8.879 8.491 0.388 RESID 43 (A): N 125.789 125.789 123.080 2.709 RESID 43 (A): HA 4.567 4.567 4.381 0.186 RESID 43 (A): C 177.165 177.165 176.034 1.131 RESID 43 (A): CA 52.625 52.625 52.230 0.395 RESID 43 (A): CB 19.964 19.964 18.877 1.087 RESID 43 (A): H 8.200 8.200 8.085 0.115 N HA C CA CB H RESID 3 (N): -0.949 0.330 0.222 -0.436 -0.246 -0.529 RESID 4 (A): 3.798 -0.102 1.633 1.856 -0.573 0.357 RESID 5 (Q): 2.695 0.129 0.819 0.669 -0.098 0.109 RESID 6 (L): 1.088 0.155 1.091 0.537 0.170 -0.113 RESID 7 (I): -1.641 -0.074 1.611 0.343 -1.536 -0.013 RESID 8 (E): 0.210 0.020 0.509 0.303 0.519 -0.033 RESID 9 (D): 0.009 0.187 -0.099 0.225 0.201 0.166 RESID 10 (P): ----- 0.067 1.448 1.237 -0.120 ----- RESID 11 (L): -1.096 0.099 0.836 0.956 1.433 0.160 RESID 12 (D): -2.521 -0.010 0.256 1.179 -4.534 0.148 RESID 13 (K): -2.155 0.246 ----- -0.252 0.472 -0.296 RESID 14 (P): ----- 0.222 1.161 0.264 0.156 ----- RESID 15 (I): 0.107 0.082 0.766 2.108 1.028 0.025 RESID 16 (Q): 1.353 0.025 0.520 1.393 0.340 -0.038 RESID 17 (Y): 2.597 -0.280 -0.335 0.251 -1.794 -0.133 RESID 18 (R): -0.625 -0.105 0.304 1.035 -0.218 -0.075 RESID 19 (V): 2.750 -0.371 0.554 1.104 0.751 0.234 RESID 20 (C): 3.639 -0.098 1.666 0.675 3.196 -0.230 RESID 21 (E): 5.459 0.323 -0.631 -0.486 0.131 0.477 RESID 22 (K): 8.404 0.325 0.587 0.256 1.328 0.976 RESID 23 (C): 1.043 0.532 0.444 -0.770 5.002 0.558 RESID 24 (G): 5.543 ----- 0.278 1.037 ----- -0.509 RESID 25 (K): 4.398 -0.090 0.526 3.648 -0.757 0.767 RESID 26 (P): ----- -0.036 0.432 0.083 0.351 ----- RESID 27 (L): 6.316 -0.281 0.473 0.260 0.057 0.165 RESID 28 (A): 3.466 0.171 0.713 1.431 -0.574 0.292 RESID 29 (L): 1.488 0.123 1.170 1.032 0.454 -0.121 RESID 30 (T): -1.134 0.252 0.053 -1.830 0.416 -0.243 RESID 31 (A): 3.214 -0.171 0.385 0.776 1.658 0.269 RESID 32 (I): 0.380 0.267 -0.154 0.652 -1.393 0.009 RESID 33 (V): 4.777 0.238 1.699 1.448 -0.119 -0.092 RESID 34 (D): 2.035 0.363 ----- -0.457 1.541 0.371 RESID 35 (H): 0.730 0.029 -0.071 1.301 -1.219 0.344 RESID 36 (L): 3.148 0.584 2.070 0.641 0.381 0.579 RESID 37 (E): 4.402 0.003 ----- 1.053 0.734 0.318 RESID 38 (N): -2.273 ----- 1.950 1.417 1.543 0.150 RESID 39 (H): 1.568 0.682 -0.726 1.056 1.867 0.184 RESID 40 (C): 4.002 -0.548 2.066 3.210 2.016 -0.507 RESID 41 (A): 3.062 0.339 1.131 0.971 0.321 0.702 RESID 42 (G): 2.797 ----- -0.547 0.142 ----- 0.388 RESID 43 (A): 2.709 0.186 1.131 0.395 1.087 0.115 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 38 Average Difference: -1.968 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 42 Average Difference: -0.131 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 39 Average Difference: -0.684 +/- 0.734 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 42 Average Difference: -0.756 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 40 Average Difference: -0.321 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 38 Average Difference: -0.130 +/- 0.343 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.979 1.058 RESID 2 (P): CA 63.812 63.812 62.879 0.933 RESID 2 (P): CB 32.090 32.090 33.644 -1.554 RESID 3 (N): N 119.754 119.754 118.722 1.032 RESID 3 (N): HA 4.835 4.835 4.651 0.184 RESID 3 (N): C 175.190 175.190 175.664 -0.474 RESID 3 (N): CA 53.478 53.478 53.763 -0.285 RESID 3 (N): CB 38.721 38.721 40.092 -1.371 RESID 3 (N): H 8.491 8.491 8.579 -0.088 RESID 4 (A): N 126.271 126.271 121.005 5.266 RESID 4 (A): HA 4.413 4.413 4.447 -0.034 RESID 4 (A): C 177.622 177.622 176.841 0.781 RESID 4 (A): CA 53.063 53.063 52.049 1.014 RESID 4 (A): CB 19.491 19.491 19.478 0.013 RESID 4 (A): H 8.131 8.131 8.113 0.018 RESID 5 (Q): N 121.271 121.271 120.150 1.121 RESID 5 (Q): HA 4.442 4.442 4.453 -0.011 RESID 5 (Q): C 175.901 175.901 175.099 0.802 RESID 5 (Q): CA 56.008 56.008 54.985 1.023 RESID 5 (Q): CB 29.400 29.400 29.690 -0.290 RESID 5 (Q): H 8.409 8.409 8.389 0.020 RESID 6 (L): N 125.819 125.819 121.791 4.028 RESID 6 (L): HA 4.502 4.502 4.312 0.190 RESID 6 (L): C 177.094 177.094 176.633 0.461 RESID 6 (L): CA 55.454 55.454 54.620 0.834 RESID 6 (L): CB 42.451 42.451 42.475 -0.024 RESID 6 (L): H 8.335 8.335 8.362 -0.027 RESID 7 (I): N 124.628 124.628 123.270 1.358 RESID 7 (I): HA 4.316 4.316 4.078 0.238 RESID 7 (I): C 176.133 176.133 175.700 0.433 RESID 7 (I): CA 60.985 60.985 60.737 0.248 RESID 7 (I): CB 38.890 38.890 36.442 2.448 RESID 7 (I): H 8.265 8.265 8.209 0.056 RESID 8 (E): N 127.722 127.722 128.847 -1.125 RESID 8 (E): HA 4.423 4.423 4.451 -0.028 RESID 8 (E): C 175.841 175.841 175.356 0.485 RESID 8 (E): CA 56.355 56.355 55.751 0.605 RESID 8 (E): CB 30.897 30.897 30.113 0.784 RESID 8 (E): H 8.578 8.578 8.418 0.161 RESID 9 (D): N 126.139 126.139 124.252 1.887 RESID 9 (D): HA 5.007 5.007 4.906 0.101 RESID 9 (D): C 174.445 174.445 174.546 -0.101 RESID 9 (D): CA 52.343 52.343 51.799 0.544 RESID 9 (D): CB 41.626 41.626 41.636 -0.010 RESID 9 (D): H 8.614 8.614 8.332 0.282 RESID 10 (P): HA 4.545 4.545 4.391 0.154 RESID 10 (P): C 177.478 177.478 175.970 1.508 RESID 10 (P): CA 63.727 63.727 63.392 0.334 RESID 10 (P): CB 32.335 32.335 32.125 0.210 RESID 11 (L): N 122.716 122.716 121.093 1.623 RESID 11 (L): HA 4.407 4.407 4.765 -0.358 RESID 11 (L): C 177.629 177.629 177.886 -0.257 RESID 11 (L): CA 55.695 55.695 53.828 1.867 RESID 11 (L): CB 42.089 42.089 43.056 -0.967 RESID 11 (L): H 8.527 8.527 7.924 0.603 RESID 12 (D): N 122.287 122.287 120.459 1.828 RESID 12 (D): HA 4.737 4.737 4.236 0.501 RESID 12 (D): C 175.781 175.781 175.968 -0.187 RESID 12 (D): CA 54.416 54.416 56.447 -2.031 RESID 12 (D): CB 37.776 37.776 40.432 -2.656 RESID 12 (D): H 8.234 8.234 8.667 -0.433 RESID 13 (K): N 124.070 124.070 121.774 2.296 RESID 13 (K): HA 4.725 4.725 4.713 0.012 RESID 13 (K): CA 54.438 54.438 53.981 0.457 RESID 13 (K): CB 32.969 32.969 33.795 -0.826 RESID 13 (K): H 8.047 8.047 8.040 0.007 RESID 14 (P): HA 4.586 4.586 4.602 -0.016 RESID 14 (P): C 177.107 177.107 175.703 1.404 RESID 14 (P): CA 63.234 63.234 62.281 0.953 RESID 14 (P): CB 32.236 32.236 32.541 -0.305 RESID 15 (I): N 124.090 124.090 125.189 -1.099 RESID 15 (I): HA 4.182 4.182 4.319 -0.137 RESID 15 (I): C 176.174 176.174 175.566 0.608 RESID 15 (I): CA 61.576 61.576 59.077 2.499 RESID 15 (I): CB 38.962 38.962 36.666 2.296 RESID 15 (I): H 8.387 8.387 8.438 -0.051 RESID 16 (Q): N 125.963 125.963 127.647 -1.684 RESID 16 (Q): HA 4.563 4.563 4.558 0.005 RESID 16 (Q): C 174.963 174.963 174.613 0.350 RESID 16 (Q): CA 55.581 55.581 55.054 0.527 RESID 16 (Q): CB 30.726 30.726 28.496 2.230 RESID 16 (Q): H 8.427 8.427 8.562 -0.135 RESID 17 (Y): N 122.442 122.442 123.974 -1.532 RESID 17 (Y): HA 5.175 5.175 5.408 -0.233 RESID 17 (Y): C 175.592 175.592 175.556 0.036 RESID 17 (Y): CA 57.170 57.170 57.253 -0.083 RESID 17 (Y): CB 39.027 39.027 42.815 -3.788 RESID 17 (Y): H 8.367 8.367 8.495 -0.128 RESID 18 (R): N 123.380 123.380 123.181 0.199 RESID 18 (R): HA 4.738 4.738 4.737 0.001 RESID 18 (R): C 174.935 174.935 174.040 0.895 RESID 18 (R): CA 55.207 55.207 54.606 0.601 RESID 18 (R): CB 33.548 33.548 33.988 -0.440 RESID 18 (R): H 9.222 9.222 9.126 0.096 RESID 19 (V): N 124.734 124.734 123.100 1.634 RESID 19 (V): HA 4.306 4.306 4.613 -0.307 RESID 19 (V): C 176.354 176.354 175.677 0.677 RESID 19 (V): CA 62.035 62.035 60.719 1.315 RESID 19 (V): CB 32.971 32.971 31.506 1.465 RESID 19 (V): H 8.644 8.644 8.405 0.239 RESID 20 (C): N 132.149 132.149 128.351 3.798 RESID 20 (C): HA 4.316 4.316 4.342 -0.026 RESID 20 (C): C 177.863 177.863 177.173 0.690 RESID 20 (C): CA 60.555 60.555 59.223 1.332 RESID 20 (C): CB 30.645 30.645 28.977 1.668 RESID 20 (C): H 8.741 8.741 8.739 0.002 RESID 21 (E): N 133.421 133.421 128.066 5.355 RESID 21 (E): HA 4.265 4.265 4.060 0.205 RESID 21 (E): C 176.735 176.735 177.627 -0.892 RESID 21 (E): CA 59.015 59.015 59.327 -0.312 RESID 21 (E): CB 29.758 29.758 29.534 0.224 RESID 21 (E): H 9.511 9.511 9.058 0.453 RESID 22 (K): N 123.412 123.412 116.943 6.469 RESID 22 (K): HA 4.544 4.544 4.351 0.193 RESID 22 (K): C 177.684 177.684 177.747 -0.063 RESID 22 (K): CA 58.019 58.019 58.150 -0.131 RESID 22 (K): CB 33.842 33.842 33.002 0.840 RESID 22 (K): H 9.432 9.432 8.336 1.096 RESID 23 (C): N 118.355 118.355 115.836 2.519 RESID 23 (C): HA 5.149 5.149 4.780 0.369 RESID 23 (C): C 177.120 177.120 175.320 1.800 RESID 23 (C): CA 58.703 58.703 58.828 -0.125 RESID 23 (C): CB 33.201 33.201 30.364 2.837 RESID 23 (C): H 8.299 8.299 7.738 0.561 RESID 24 (G): N 115.011 115.011 107.309 7.702 RESID 24 (G): C 173.769 173.769 173.576 0.193 RESID 24 (G): CA 46.499 46.499 45.527 0.972 RESID 24 (G): H 8.187 8.187 8.310 -0.123 RESID 25 (K): N 125.262 125.262 121.448 3.814 RESID 25 (K): HA 4.741 4.741 4.497 0.244 RESID 25 (K): C 174.609 174.609 174.617 -0.008 RESID 25 (K): CA 56.281 56.281 54.143 2.138 RESID 25 (K): CB 33.294 33.294 33.031 0.263 RESID 25 (K): H 8.354 8.354 8.006 0.348 RESID 26 (P): HA 4.805 4.805 4.913 -0.108 RESID 26 (P): C 176.638 176.638 176.464 0.174 RESID 26 (P): CA 62.515 62.515 62.509 0.006 RESID 26 (P): CB 31.705 31.705 31.352 0.353 RESID 27 (L): N 127.332 127.332 121.053 6.279 RESID 27 (L): HA 4.711 4.711 4.808 -0.097 RESID 27 (L): C 175.924 175.924 175.276 0.648 RESID 27 (L): CA 53.193 53.193 52.656 0.537 RESID 27 (L): CB 45.217 45.217 44.825 0.392 RESID 27 (L): H 8.974 8.974 8.797 0.177 RESID 28 (A): N 126.497 126.497 122.177 4.320 RESID 28 (A): HA 4.567 4.567 4.073 0.494 RESID 28 (A): C 179.666 179.666 178.719 0.947 RESID 28 (A): CA 52.205 52.205 50.495 1.710 RESID 28 (A): CB 18.852 18.852 19.286 -0.434 RESID 28 (A): H 8.672 8.672 8.002 0.670 RESID 29 (L): N 123.895 123.895 121.704 2.191 RESID 29 (L): HA 4.115 4.115 4.085 0.029 RESID 29 (L): C 179.332 179.332 178.673 0.659 RESID 29 (L): CA 58.118 58.118 56.725 1.393 RESID 29 (L): CB 41.711 41.711 40.463 1.248 RESID 29 (L): H 8.526 8.526 8.468 0.058 RESID 30 (T): N 107.587 107.587 114.458 -6.871 RESID 30 (T): HA 4.342 4.342 4.172 0.170 RESID 30 (T): C 174.990 174.990 174.906 0.084 RESID 30 (T): CA 62.629 62.629 65.130 -2.501 RESID 30 (T): CB 69.141 69.141 68.728 0.413 RESID 30 (T): H 7.656 7.656 8.297 -0.641 RESID 31 (A): N 126.319 126.319 122.110 4.209 RESID 31 (A): HA 4.406 4.406 4.702 -0.296 RESID 31 (A): C 178.620 178.620 177.594 1.026 RESID 31 (A): CA 52.191 52.191 51.590 0.602 RESID 31 (A): CB 21.300 21.300 19.703 1.597 RESID 31 (A): H 8.144 8.144 7.865 0.279 RESID 32 (I): N 122.332 122.332 121.990 0.342 RESID 32 (I): HA 3.999 3.999 3.662 0.337 RESID 32 (I): C 176.477 176.477 176.709 -0.232 RESID 32 (I): CA 65.127 65.127 63.880 1.247 RESID 32 (I): CB 36.373 36.373 38.102 -1.729 RESID 32 (I): H 7.526 7.526 7.252 0.274 RESID 33 (V): N 123.628 123.628 118.607 5.021 RESID 33 (V): HA 3.850 3.850 3.525 0.325 RESID 33 (V): C 178.366 178.366 176.919 1.447 RESID 33 (V): CA 67.418 67.418 66.765 0.653 RESID 33 (V): CB 31.287 31.287 31.369 -0.082 RESID 33 (V): H 8.295 8.295 8.226 0.069 RESID 34 (D): N 121.374 121.374 119.106 2.268 RESID 34 (D): HA 4.558 4.558 4.198 0.360 RESID 34 (D): CA 57.287 57.287 57.596 -0.309 RESID 34 (D): CB 42.336 42.336 40.894 1.442 RESID 34 (D): H 8.414 8.414 8.085 0.329 RESID 35 (H): N 119.960 119.960 119.187 0.773 RESID 35 (H): HA 4.309 4.309 4.192 0.117 RESID 35 (H): C 177.297 177.297 177.344 -0.047 RESID 35 (H): CA 60.584 60.584 59.495 1.089 RESID 35 (H): CB 28.911 28.911 30.006 -1.095 RESID 35 (H): H 8.398 8.398 8.035 0.363 RESID 36 (L): N 121.821 121.821 118.623 3.198 RESID 36 (L): HA 4.115 4.115 3.463 0.652 RESID 36 (L): C 179.898 179.898 177.973 1.925 RESID 36 (L): CA 58.118 58.118 57.519 0.599 RESID 36 (L): CB 42.456 42.456 41.922 0.534 RESID 36 (L): H 8.743 8.743 8.441 0.302 RESID 37 (E): N 119.779 119.779 116.144 3.635 RESID 37 (E): HA 4.190 4.190 4.213 -0.023 RESID 37 (E): CA 59.098 59.098 57.925 1.173 RESID 37 (E): CB 30.607 30.607 29.970 0.637 RESID 37 (E): H 8.426 8.426 7.877 0.549 RESID 38 (N): N 113.867 113.867 117.792 -3.925 RESID 38 (N): C 176.831 176.831 175.194 1.637 RESID 38 (N): CA 54.069 54.069 53.203 0.866 RESID 38 (N): CB 41.374 41.374 39.641 1.733 RESID 38 (N): H 7.858 7.858 7.803 0.055 RESID 39 (H): N 118.394 118.394 118.339 0.055 RESID 39 (H): HA 4.979 4.979 4.233 0.746 RESID 39 (H): C 174.198 174.198 174.075 0.123 RESID 39 (H): CA 56.296 56.296 55.448 0.848 RESID 39 (H): CB 32.367 32.367 29.477 2.890 RESID 39 (H): H 8.094 8.094 7.882 0.212 RESID 40 (C): N 124.402 124.402 124.675 -0.273 RESID 40 (C): HA 3.854 3.854 4.473 -0.619 RESID 40 (C): C 176.038 176.038 174.558 1.480 RESID 40 (C): CA 61.530 61.530 57.885 3.645 RESID 40 (C): CB 29.552 29.552 29.374 0.178 RESID 40 (C): H 8.012 8.012 8.620 -0.608 RESID 41 (A): N 132.216 132.216 128.576 3.640 RESID 41 (A): HA 4.521 4.521 4.170 0.351 RESID 41 (A): C 178.363 178.363 177.569 0.794 RESID 41 (A): CA 53.010 53.010 53.539 -0.529 RESID 41 (A): CB 19.514 19.514 18.893 0.621 RESID 41 (A): H 8.825 8.825 8.475 0.350 RESID 42 (G): N 111.388 111.388 110.962 0.426 RESID 42 (G): C 173.234 173.234 174.281 -1.047 RESID 42 (G): CA 45.072 45.072 44.853 0.219 RESID 42 (G): H 8.879 8.879 8.632 0.247 RESID 43 (A): N 125.789 125.789 125.693 0.096 RESID 43 (A): HA 4.567 4.567 4.702 -0.135 RESID 43 (A): C 177.165 177.165 176.806 0.359 RESID 43 (A): CA 52.625 52.625 51.377 1.248 RESID 43 (A): CB 19.964 19.964 18.855 1.109 RESID 43 (A): H 8.200 8.200 7.606 0.594 N HA C CA CB H RESID 3 (N): 1.032 0.184 -0.474 -0.285 -1.371 -0.088 RESID 4 (A): 5.266 -0.034 0.781 1.014 0.013 0.018 RESID 5 (Q): 1.121 -0.011 0.802 1.023 -0.290 0.020 RESID 6 (L): 4.028 0.190 0.461 0.834 -0.024 -0.027 RESID 7 (I): 1.358 0.238 0.433 0.248 2.448 0.056 RESID 8 (E): -1.125 -0.028 0.485 0.605 0.784 0.161 RESID 9 (D): 1.887 0.101 -0.101 0.544 -0.010 0.282 RESID 10 (P): ----- 0.154 1.508 0.334 0.210 ----- RESID 11 (L): 1.623 -0.358 -0.257 1.867 -0.967 0.603 RESID 12 (D): 1.828 0.501 -0.187 -2.031 -2.656 -0.433 RESID 13 (K): 2.296 0.012 ----- 0.457 -0.826 0.007 RESID 14 (P): ----- -0.016 1.404 0.953 -0.305 ----- RESID 15 (I): -1.099 -0.137 0.608 2.499 2.296 -0.051 RESID 16 (Q): -1.684 0.005 0.350 0.527 2.230 -0.135 RESID 17 (Y): -1.532 -0.233 0.036 -0.083 -3.788 -0.128 RESID 18 (R): 0.199 0.001 0.895 0.601 -0.440 0.096 RESID 19 (V): 1.634 -0.307 0.677 1.315 1.465 0.239 RESID 20 (C): 3.798 -0.026 0.690 1.332 1.668 0.002 RESID 21 (E): 5.355 0.205 -0.892 -0.312 0.224 0.453 RESID 22 (K): 6.469 0.193 -0.063 -0.131 0.840 1.096 RESID 23 (C): 2.519 0.369 1.800 -0.125 2.837 0.561 RESID 24 (G): 7.702 ----- 0.193 0.972 ----- -0.123 RESID 25 (K): 3.814 0.244 -0.008 2.138 0.263 0.348 RESID 26 (P): ----- -0.108 0.174 0.006 0.353 ----- RESID 27 (L): 6.279 -0.097 0.648 0.537 0.392 0.177 RESID 28 (A): 4.320 0.494 0.947 1.710 -0.434 0.670 RESID 29 (L): 2.191 0.029 0.659 1.393 1.248 0.058 RESID 30 (T): -6.871 0.170 0.084 -2.501 0.413 -0.641 RESID 31 (A): 4.209 -0.296 1.026 0.602 1.597 0.279 RESID 32 (I): 0.342 0.337 -0.232 1.247 -1.729 0.274 RESID 33 (V): 5.021 0.325 1.447 0.653 -0.082 0.069 RESID 34 (D): 2.268 0.360 ----- -0.309 1.442 0.329 RESID 35 (H): 0.773 0.117 -0.047 1.089 -1.095 0.363 RESID 36 (L): 3.198 0.652 1.925 0.599 0.534 0.302 RESID 37 (E): 3.635 -0.023 ----- 1.173 0.637 0.549 RESID 38 (N): -3.925 ----- 1.637 0.866 1.733 0.055 RESID 39 (H): 0.055 0.746 0.123 0.848 2.890 0.212 RESID 40 (C): -0.273 -0.619 1.480 3.645 0.178 -0.608 RESID 41 (A): 3.640 0.351 0.794 -0.529 0.621 0.350 RESID 42 (G): 0.426 ----- -1.047 0.219 ----- 0.247 RESID 43 (A): 0.096 -0.135 0.359 1.248 1.109 0.594 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 38 Average Difference: -1.891 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 42 Average Difference: -0.126 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 39 Average Difference: -0.517 +/- 0.705 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 42 Average Difference: -0.660 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 40 Average Difference: -0.321 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 38 Average Difference: -0.164 +/- 0.339 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.500 0.537 RESID 2 (P): CA 63.812 63.812 61.993 1.819 RESID 2 (P): CB 32.090 32.090 30.200 1.890 RESID 3 (N): N 119.754 119.754 118.733 1.021 RESID 3 (N): HA 4.835 4.835 4.217 0.618 RESID 3 (N): C 175.190 175.190 174.128 1.062 RESID 3 (N): CA 53.478 53.478 55.745 -2.267 RESID 3 (N): CB 38.721 38.721 37.622 1.099 RESID 3 (N): H 8.491 8.491 8.602 -0.111 RESID 4 (A): N 126.271 126.271 123.827 2.444 RESID 4 (A): HA 4.413 4.413 4.487 -0.074 RESID 4 (A): C 177.622 177.622 176.740 0.882 RESID 4 (A): CA 53.063 53.063 52.420 0.643 RESID 4 (A): CB 19.491 19.491 20.211 -0.720 RESID 4 (A): H 8.131 8.131 8.132 -0.001 RESID 5 (Q): N 121.271 121.271 118.226 3.045 RESID 5 (Q): HA 4.442 4.442 4.455 -0.013 RESID 5 (Q): C 175.901 175.901 175.041 0.860 RESID 5 (Q): CA 56.008 56.008 54.495 1.513 RESID 5 (Q): CB 29.400 29.400 30.199 -0.799 RESID 5 (Q): H 8.409 8.409 8.256 0.153 RESID 6 (L): N 125.819 125.819 121.668 4.151 RESID 6 (L): HA 4.502 4.502 4.300 0.202 RESID 6 (L): C 177.094 177.094 176.649 0.445 RESID 6 (L): CA 55.454 55.454 54.444 1.010 RESID 6 (L): CB 42.451 42.451 42.236 0.215 RESID 6 (L): H 8.335 8.335 8.418 -0.083 RESID 7 (I): N 124.628 124.628 125.662 -1.034 RESID 7 (I): HA 4.316 4.316 4.185 0.131 RESID 7 (I): C 176.133 176.133 175.549 0.584 RESID 7 (I): CA 60.985 60.985 61.030 -0.045 RESID 7 (I): CB 38.890 38.890 39.136 -0.246 RESID 7 (I): H 8.265 8.265 8.437 -0.172 RESID 8 (E): N 127.722 127.722 127.976 -0.254 RESID 8 (E): HA 4.423 4.423 4.321 0.102 RESID 8 (E): C 175.841 175.841 175.426 0.415 RESID 8 (E): CA 56.355 56.355 55.922 0.433 RESID 8 (E): CB 30.897 30.897 30.159 0.738 RESID 8 (E): H 8.578 8.578 8.584 -0.006 RESID 9 (D): N 126.139 126.139 127.016 -0.877 RESID 9 (D): HA 5.007 5.007 4.670 0.337 RESID 9 (D): C 174.445 174.445 175.208 -0.763 RESID 9 (D): CA 52.343 52.343 52.943 -0.600 RESID 9 (D): CB 41.626 41.626 41.718 -0.092 RESID 9 (D): H 8.614 8.614 8.346 0.268 RESID 10 (P): HA 4.545 4.545 4.419 0.126 RESID 10 (P): C 177.478 177.478 176.356 1.122 RESID 10 (P): CA 63.727 63.727 62.581 1.146 RESID 10 (P): CB 32.335 32.335 32.483 -0.149 RESID 11 (L): N 122.716 122.716 121.256 1.460 RESID 11 (L): HA 4.407 4.407 4.338 0.070 RESID 11 (L): C 177.629 177.629 176.566 1.063 RESID 11 (L): CA 55.695 55.695 54.835 0.860 RESID 11 (L): CB 42.089 42.089 42.980 -0.891 RESID 11 (L): H 8.527 8.527 8.101 0.426 RESID 12 (D): N 122.287 122.287 125.837 -3.550 RESID 12 (D): HA 4.737 4.737 4.682 0.055 RESID 12 (D): C 175.781 175.781 175.494 0.287 RESID 12 (D): CA 54.416 54.416 54.708 -0.291 RESID 12 (D): CB 37.776 37.776 40.317 -2.541 RESID 12 (D): H 8.234 8.234 8.564 -0.330 RESID 13 (K): N 124.070 124.070 124.660 -0.590 RESID 13 (K): HA 4.725 4.725 4.704 0.021 RESID 13 (K): CA 54.438 54.438 53.401 1.038 RESID 13 (K): CB 32.969 32.969 34.152 -1.183 RESID 13 (K): H 8.047 8.047 8.010 0.037 RESID 14 (P): HA 4.586 4.586 4.633 -0.047 RESID 14 (P): C 177.107 177.107 175.518 1.589 RESID 14 (P): CA 63.234 63.234 62.691 0.543 RESID 14 (P): CB 32.236 32.236 32.267 -0.031 RESID 15 (I): N 124.090 124.090 123.422 0.668 RESID 15 (I): HA 4.182 4.182 4.093 0.089 RESID 15 (I): C 176.174 176.174 175.110 1.064 RESID 15 (I): CA 61.576 61.576 60.417 1.159 RESID 15 (I): CB 38.962 38.962 39.073 -0.111 RESID 15 (I): H 8.387 8.387 8.235 0.152 RESID 16 (Q): N 125.963 125.963 124.037 1.926 RESID 16 (Q): HA 4.563 4.563 4.353 0.210 RESID 16 (Q): C 174.963 174.963 174.245 0.718 RESID 16 (Q): CA 55.581 55.581 53.527 2.054 RESID 16 (Q): CB 30.726 30.726 30.358 0.368 RESID 16 (Q): H 8.427 8.427 8.369 0.058 RESID 17 (Y): N 122.442 122.442 120.073 2.369 RESID 17 (Y): HA 5.175 5.175 5.339 -0.164 RESID 17 (Y): C 175.592 175.592 175.962 -0.370 RESID 17 (Y): CA 57.170 57.170 57.176 -0.006 RESID 17 (Y): CB 39.027 39.027 39.528 -0.501 RESID 17 (Y): H 8.367 8.367 8.395 -0.028 RESID 18 (R): N 123.380 123.380 125.872 -2.492 RESID 18 (R): HA 4.738 4.738 4.726 0.012 RESID 18 (R): C 174.935 174.935 174.653 0.282 RESID 18 (R): CA 55.207 55.207 53.962 1.245 RESID 18 (R): CB 33.548 33.548 32.754 0.794 RESID 18 (R): H 9.222 9.222 9.147 0.075 RESID 19 (V): N 124.734 124.734 122.641 2.093 RESID 19 (V): HA 4.306 4.306 4.572 -0.266 RESID 19 (V): C 176.354 176.354 175.955 0.399 RESID 19 (V): CA 62.035 62.035 60.814 1.221 RESID 19 (V): CB 32.971 32.971 31.886 1.085 RESID 19 (V): H 8.644 8.644 8.334 0.310 RESID 20 (C): N 132.149 132.149 128.212 3.937 RESID 20 (C): HA 4.316 4.316 4.337 -0.021 RESID 20 (C): C 177.863 177.863 177.133 0.730 RESID 20 (C): CA 60.555 60.555 59.635 0.920 RESID 20 (C): CB 30.645 30.645 28.340 2.305 RESID 20 (C): H 8.741 8.741 8.799 -0.058 RESID 21 (E): N 133.421 133.421 128.097 5.324 RESID 21 (E): HA 4.265 4.265 4.050 0.215 RESID 21 (E): C 176.735 176.735 177.027 -0.292 RESID 21 (E): CA 59.015 59.015 59.292 -0.277 RESID 21 (E): CB 29.758 29.758 29.667 0.091 RESID 21 (E): H 9.511 9.511 9.062 0.449 RESID 22 (K): N 123.412 123.412 114.687 8.725 RESID 22 (K): HA 4.544 4.544 4.354 0.190 RESID 22 (K): C 177.684 177.684 178.415 -0.731 RESID 22 (K): CA 58.019 58.019 57.373 0.646 RESID 22 (K): CB 33.842 33.842 32.546 1.296 RESID 22 (K): H 9.432 9.432 8.247 1.185 RESID 23 (C): N 118.355 118.355 116.711 1.644 RESID 23 (C): HA 5.149 5.149 4.536 0.613 RESID 23 (C): C 177.120 177.120 176.140 0.980 RESID 23 (C): CA 58.703 58.703 58.686 0.017 RESID 23 (C): CB 33.201 33.201 27.977 5.223 RESID 23 (C): H 8.299 8.299 7.878 0.421 RESID 24 (G): N 115.011 115.011 107.782 7.229 RESID 24 (G): C 173.769 173.769 173.959 -0.190 RESID 24 (G): CA 46.499 46.499 45.693 0.806 RESID 24 (G): H 8.187 8.187 8.287 -0.100 RESID 25 (K): N 125.262 125.262 120.185 5.077 RESID 25 (K): HA 4.741 4.741 4.824 -0.083 RESID 25 (K): C 174.609 174.609 174.206 0.403 RESID 25 (K): CA 56.281 56.281 52.787 3.494 RESID 25 (K): CB 33.294 33.294 33.459 -0.165 RESID 25 (K): H 8.354 8.354 7.907 0.447 RESID 26 (P): HA 4.805 4.805 4.775 0.030 RESID 26 (P): C 176.638 176.638 176.317 0.321 RESID 26 (P): CA 62.515 62.515 62.438 0.077 RESID 26 (P): CB 31.705 31.705 31.082 0.622 RESID 27 (L): N 127.332 127.332 121.767 5.565 RESID 27 (L): HA 4.711 4.711 5.016 -0.305 RESID 27 (L): C 175.924 175.924 175.258 0.666 RESID 27 (L): CA 53.193 53.193 52.663 0.530 RESID 27 (L): CB 45.217 45.217 45.511 -0.294 RESID 27 (L): H 8.974 8.974 8.644 0.330 RESID 28 (A): N 126.497 126.497 122.060 4.437 RESID 28 (A): HA 4.567 4.567 4.625 -0.058 RESID 28 (A): C 179.666 179.666 179.398 0.268 RESID 28 (A): CA 52.205 52.205 51.490 0.715 RESID 28 (A): CB 18.852 18.852 19.593 -0.741 RESID 28 (A): H 8.672 8.672 8.541 0.131 RESID 29 (L): N 123.895 123.895 122.782 1.113 RESID 29 (L): HA 4.115 4.115 3.968 0.147 RESID 29 (L): C 179.332 179.332 178.917 0.415 RESID 29 (L): CA 58.118 58.118 57.663 0.455 RESID 29 (L): CB 41.711 41.711 41.191 0.520 RESID 29 (L): H 8.526 8.526 8.705 -0.179 RESID 30 (T): N 107.587 107.587 109.949 -2.362 RESID 30 (T): HA 4.342 4.342 4.119 0.223 RESID 30 (T): C 174.990 174.990 175.184 -0.194 RESID 30 (T): CA 62.629 62.629 64.138 -1.509 RESID 30 (T): CB 69.141 69.141 68.212 0.929 RESID 30 (T): H 7.656 7.656 8.225 -0.569 RESID 31 (A): N 126.319 126.319 122.466 3.853 RESID 31 (A): HA 4.406 4.406 4.756 -0.350 RESID 31 (A): C 178.620 178.620 176.931 1.689 RESID 31 (A): CA 52.191 52.191 51.275 0.916 RESID 31 (A): CB 21.300 21.300 20.045 1.255 RESID 31 (A): H 8.144 8.144 7.944 0.200 RESID 32 (I): N 122.332 122.332 121.484 0.848 RESID 32 (I): HA 3.999 3.999 3.785 0.214 RESID 32 (I): C 176.477 176.477 176.383 0.094 RESID 32 (I): CA 65.127 65.127 64.542 0.585 RESID 32 (I): CB 36.373 36.373 38.573 -2.200 RESID 32 (I): H 7.526 7.526 7.258 0.268 RESID 33 (V): N 123.628 123.628 119.183 4.445 RESID 33 (V): HA 3.850 3.850 3.636 0.214 RESID 33 (V): C 178.366 178.366 177.260 1.106 RESID 33 (V): CA 67.418 67.418 65.967 1.451 RESID 33 (V): CB 31.287 31.287 31.124 0.163 RESID 33 (V): H 8.295 8.295 8.336 -0.041 RESID 34 (D): N 121.374 121.374 119.697 1.677 RESID 34 (D): HA 4.558 4.558 4.251 0.307 RESID 34 (D): CA 57.287 57.287 58.322 -1.034 RESID 34 (D): CB 42.336 42.336 40.718 1.618 RESID 34 (D): H 8.414 8.414 8.273 0.141 RESID 35 (H): N 119.960 119.960 120.617 -0.657 RESID 35 (H): HA 4.309 4.309 4.244 0.065 RESID 35 (H): C 177.297 177.297 177.390 -0.093 RESID 35 (H): CA 60.584 60.584 59.438 1.146 RESID 35 (H): CB 28.911 28.911 30.155 -1.244 RESID 35 (H): H 8.398 8.398 8.006 0.392 RESID 36 (L): N 121.821 121.821 118.837 2.984 RESID 36 (L): HA 4.115 4.115 3.407 0.708 RESID 36 (L): C 179.898 179.898 177.827 2.071 RESID 36 (L): CA 58.118 58.118 56.938 1.180 RESID 36 (L): CB 42.456 42.456 41.963 0.493 RESID 36 (L): H 8.743 8.743 8.604 0.139 RESID 37 (E): N 119.779 119.779 117.229 2.550 RESID 37 (E): HA 4.190 4.190 4.158 0.032 RESID 37 (E): CA 59.098 59.098 58.085 1.013 RESID 37 (E): CB 30.607 30.607 29.932 0.675 RESID 37 (E): H 8.426 8.426 8.131 0.295 RESID 38 (N): N 113.867 113.867 115.663 -1.796 RESID 38 (N): C 176.831 176.831 175.383 1.448 RESID 38 (N): CA 54.069 54.069 53.385 0.684 RESID 38 (N): CB 41.374 41.374 39.935 1.439 RESID 38 (N): H 7.858 7.858 7.590 0.268 RESID 39 (H): N 118.394 118.394 116.811 1.583 RESID 39 (H): HA 4.979 4.979 4.219 0.760 RESID 39 (H): C 174.198 174.198 174.832 -0.634 RESID 39 (H): CA 56.296 56.296 54.961 1.335 RESID 39 (H): CB 32.367 32.367 29.825 2.542 RESID 39 (H): H 8.094 8.094 7.944 0.150 RESID 40 (C): N 124.402 124.402 123.768 0.634 RESID 40 (C): HA 3.854 3.854 4.400 -0.546 RESID 40 (C): C 176.038 176.038 174.468 1.570 RESID 40 (C): CA 61.530 61.530 57.917 3.613 RESID 40 (C): CB 29.552 29.552 26.875 2.677 RESID 40 (C): H 8.012 8.012 8.493 -0.481 RESID 41 (A): N 132.216 132.216 130.447 1.769 RESID 41 (A): HA 4.521 4.521 4.012 0.509 RESID 41 (A): C 178.363 178.363 177.677 0.686 RESID 41 (A): CA 53.010 53.010 52.960 0.050 RESID 41 (A): CB 19.514 19.514 18.884 0.630 RESID 41 (A): H 8.825 8.825 8.486 0.339 RESID 42 (G): N 111.388 111.388 111.668 -0.280 RESID 42 (G): C 173.234 173.234 174.074 -0.840 RESID 42 (G): CA 45.072 45.072 44.680 0.392 RESID 42 (G): H 8.879 8.879 8.874 0.005 RESID 43 (A): N 125.789 125.789 125.907 -0.118 RESID 43 (A): HA 4.567 4.567 4.675 -0.108 RESID 43 (A): C 177.165 177.165 176.123 1.042 RESID 43 (A): CA 52.625 52.625 52.040 0.585 RESID 43 (A): CB 19.964 19.964 18.697 1.267 RESID 43 (A): H 8.200 8.200 7.596 0.604 N HA C CA CB H RESID 3 (N): 1.021 0.618 1.062 -2.267 1.099 -0.111 RESID 4 (A): 2.444 -0.074 0.882 0.643 -0.720 -0.001 RESID 5 (Q): 3.045 -0.013 0.860 1.513 -0.799 0.153 RESID 6 (L): 4.151 0.202 0.445 1.010 0.215 -0.083 RESID 7 (I): -1.034 0.131 0.584 -0.045 -0.246 -0.172 RESID 8 (E): -0.254 0.102 0.415 0.433 0.738 -0.006 RESID 9 (D): -0.877 0.337 -0.763 -0.600 -0.092 0.268 RESID 10 (P): ----- 0.126 1.122 1.146 -0.149 ----- RESID 11 (L): 1.460 0.070 1.063 0.860 -0.891 0.426 RESID 12 (D): -3.550 0.055 0.287 -0.291 -2.541 -0.330 RESID 13 (K): -0.590 0.021 ----- 1.038 -1.183 0.037 RESID 14 (P): ----- -0.047 1.589 0.543 -0.031 ----- RESID 15 (I): 0.668 0.089 1.064 1.159 -0.111 0.152 RESID 16 (Q): 1.926 0.210 0.718 2.054 0.368 0.058 RESID 17 (Y): 2.369 -0.164 -0.370 -0.006 -0.501 -0.028 RESID 18 (R): -2.492 0.012 0.282 1.245 0.794 0.075 RESID 19 (V): 2.093 -0.266 0.399 1.221 1.085 0.310 RESID 20 (C): 3.937 -0.021 0.730 0.920 2.305 -0.058 RESID 21 (E): 5.324 0.215 -0.292 -0.277 0.091 0.449 RESID 22 (K): 8.725 0.190 -0.731 0.646 1.296 1.185 RESID 23 (C): 1.644 0.613 0.980 0.017 5.223 0.421 RESID 24 (G): 7.229 ----- -0.190 0.806 ----- -0.100 RESID 25 (K): 5.077 -0.083 0.403 3.494 -0.165 0.447 RESID 26 (P): ----- 0.030 0.321 0.077 0.622 ----- RESID 27 (L): 5.565 -0.305 0.666 0.530 -0.294 0.330 RESID 28 (A): 4.437 -0.058 0.268 0.715 -0.741 0.131 RESID 29 (L): 1.113 0.147 0.415 0.455 0.520 -0.179 RESID 30 (T): -2.362 0.223 -0.194 -1.509 0.929 -0.569 RESID 31 (A): 3.853 -0.350 1.689 0.916 1.255 0.200 RESID 32 (I): 0.848 0.214 0.094 0.585 -2.200 0.268 RESID 33 (V): 4.445 0.214 1.106 1.451 0.163 -0.041 RESID 34 (D): 1.677 0.307 ----- -1.034 1.618 0.141 RESID 35 (H): -0.657 0.065 -0.093 1.146 -1.244 0.392 RESID 36 (L): 2.984 0.708 2.071 1.180 0.493 0.139 RESID 37 (E): 2.550 0.032 ----- 1.013 0.675 0.295 RESID 38 (N): -1.796 ----- 1.448 0.684 1.439 0.268 RESID 39 (H): 1.583 0.760 -0.634 1.335 2.542 0.150 RESID 40 (C): 0.634 -0.546 1.570 3.613 2.677 -0.481 RESID 41 (A): 1.769 0.509 0.686 0.050 0.630 0.339 RESID 42 (G): -0.280 ----- -0.840 0.392 ----- 0.005 RESID 43 (A): -0.118 -0.108 1.042 0.585 1.267 0.604 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 38 Average Difference: -1.804 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 42 Average Difference: -0.141 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 39 Average Difference: -0.531 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 42 Average Difference: -0.697 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 40 Average Difference: -0.451 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 38 Average Difference: -0.134 +/- 0.310 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.099 0.938 RESID 2 (P): CA 63.812 63.812 62.881 0.931 RESID 2 (P): CB 32.090 32.090 31.849 0.241 RESID 3 (N): N 119.754 119.754 121.046 -1.292 RESID 3 (N): HA 4.835 4.835 4.919 -0.084 RESID 3 (N): C 175.190 175.190 174.566 0.624 RESID 3 (N): CA 53.478 53.478 52.741 0.737 RESID 3 (N): CB 38.721 38.721 40.579 -1.858 RESID 3 (N): H 8.491 8.491 8.628 -0.137 RESID 4 (A): N 126.271 126.271 123.479 2.792 RESID 4 (A): HA 4.413 4.413 4.564 -0.151 RESID 4 (A): C 177.622 177.622 176.332 1.290 RESID 4 (A): CA 53.063 53.063 51.346 1.717 RESID 4 (A): CB 19.491 19.491 20.099 -0.608 RESID 4 (A): H 8.131 8.131 8.249 -0.118 RESID 5 (Q): N 121.271 121.271 119.816 1.455 RESID 5 (Q): HA 4.442 4.442 4.341 0.101 RESID 5 (Q): C 175.901 175.901 174.776 1.125 RESID 5 (Q): CA 56.008 56.008 55.716 0.292 RESID 5 (Q): CB 29.400 29.400 28.901 0.499 RESID 5 (Q): H 8.409 8.409 8.363 0.046 RESID 6 (L): N 125.819 125.819 128.459 -2.640 RESID 6 (L): HA 4.502 4.502 4.555 -0.053 RESID 6 (L): C 177.094 177.094 175.794 1.300 RESID 6 (L): CA 55.454 55.454 54.360 1.094 RESID 6 (L): CB 42.451 42.451 42.757 -0.306 RESID 6 (L): H 8.335 8.335 8.454 -0.119 RESID 7 (I): N 124.628 124.628 127.656 -3.028 RESID 7 (I): HA 4.316 4.316 4.276 0.040 RESID 7 (I): C 176.133 176.133 175.373 0.760 RESID 7 (I): CA 60.985 60.985 60.882 0.103 RESID 7 (I): CB 38.890 38.890 38.946 -0.056 RESID 7 (I): H 8.265 8.265 8.420 -0.155 RESID 8 (E): N 127.722 127.722 128.880 -1.158 RESID 8 (E): HA 4.423 4.423 4.344 0.079 RESID 8 (E): C 175.841 175.841 176.022 -0.181 RESID 8 (E): CA 56.355 56.355 55.916 0.439 RESID 8 (E): CB 30.897 30.897 29.685 1.212 RESID 8 (E): H 8.578 8.578 8.620 -0.042 RESID 9 (D): N 126.139 126.139 124.521 1.618 RESID 9 (D): HA 5.007 5.007 4.733 0.274 RESID 9 (D): C 174.445 174.445 174.584 -0.139 RESID 9 (D): CA 52.343 52.343 52.385 -0.042 RESID 9 (D): CB 41.626 41.626 40.703 0.923 RESID 9 (D): H 8.614 8.614 8.219 0.395 RESID 10 (P): HA 4.545 4.545 4.339 0.206 RESID 10 (P): C 177.478 177.478 175.971 1.507 RESID 10 (P): CA 63.727 63.727 63.560 0.167 RESID 10 (P): CB 32.335 32.335 31.906 0.429 RESID 11 (L): N 122.716 122.716 126.976 -4.260 RESID 11 (L): HA 4.407 4.407 4.532 -0.125 RESID 11 (L): C 177.629 177.629 176.095 1.534 RESID 11 (L): CA 55.695 55.695 54.522 1.173 RESID 11 (L): CB 42.089 42.089 41.551 0.538 RESID 11 (L): H 8.527 8.527 8.332 0.195 RESID 12 (D): N 122.287 122.287 123.137 -0.850 RESID 12 (D): HA 4.737 4.737 4.545 0.192 RESID 12 (D): C 175.781 175.781 174.244 1.537 RESID 12 (D): CA 54.416 54.416 54.337 0.079 RESID 12 (D): CB 37.776 37.776 42.341 -4.565 RESID 12 (D): H 8.234 8.234 8.328 -0.094 RESID 13 (K): N 124.070 124.070 124.212 -0.142 RESID 13 (K): HA 4.725 4.725 4.703 0.022 RESID 13 (K): CA 54.438 54.438 54.110 0.328 RESID 13 (K): CB 32.969 32.969 33.891 -0.922 RESID 13 (K): H 8.047 8.047 8.109 -0.062 RESID 14 (P): HA 4.586 4.586 4.278 0.308 RESID 14 (P): C 177.107 177.107 176.004 1.103 RESID 14 (P): CA 63.234 63.234 63.045 0.189 RESID 14 (P): CB 32.236 32.236 31.892 0.344 RESID 15 (I): N 124.090 124.090 119.912 4.178 RESID 15 (I): HA 4.182 4.182 4.324 -0.142 RESID 15 (I): C 176.174 176.174 174.411 1.763 RESID 15 (I): CA 61.576 61.576 59.452 2.124 RESID 15 (I): CB 38.962 38.962 38.403 0.560 RESID 15 (I): H 8.387 8.387 8.061 0.326 RESID 16 (Q): N 125.963 125.963 127.668 -1.705 RESID 16 (Q): HA 4.563 4.563 4.462 0.101 RESID 16 (Q): C 174.963 174.963 174.648 0.315 RESID 16 (Q): CA 55.581 55.581 54.945 0.636 RESID 16 (Q): CB 30.726 30.726 28.739 1.987 RESID 16 (Q): H 8.427 8.427 8.526 -0.099 RESID 17 (Y): N 122.442 122.442 123.332 -0.890 RESID 17 (Y): HA 5.175 5.175 5.603 -0.428 RESID 17 (Y): C 175.592 175.592 176.209 -0.617 RESID 17 (Y): CA 57.170 57.170 55.475 1.695 RESID 17 (Y): CB 39.027 39.027 41.620 -2.593 RESID 17 (Y): H 8.367 8.367 8.177 0.190 RESID 18 (R): N 123.380 123.380 121.197 2.183 RESID 18 (R): HA 4.738 4.738 4.756 -0.018 RESID 18 (R): C 174.935 174.935 174.724 0.211 RESID 18 (R): CA 55.207 55.207 54.741 0.466 RESID 18 (R): CB 33.548 33.548 33.893 -0.345 RESID 18 (R): H 9.222 9.222 9.139 0.083 RESID 19 (V): N 124.734 124.734 120.128 4.606 RESID 19 (V): HA 4.306 4.306 4.315 -0.009 RESID 19 (V): C 176.354 176.354 175.701 0.653 RESID 19 (V): CA 62.035 62.035 61.083 0.952 RESID 19 (V): CB 32.971 32.971 31.737 1.234 RESID 19 (V): H 8.644 8.644 8.374 0.270 RESID 20 (C): N 132.149 132.149 127.060 5.089 RESID 20 (C): HA 4.316 4.316 4.526 -0.210 RESID 20 (C): C 177.863 177.863 176.719 1.144 RESID 20 (C): CA 60.555 60.555 59.031 1.524 RESID 20 (C): CB 30.645 30.645 29.011 1.634 RESID 20 (C): H 8.741 8.741 8.515 0.226 RESID 21 (E): N 133.421 133.421 127.510 5.911 RESID 21 (E): HA 4.265 4.265 3.973 0.292 RESID 21 (E): C 176.735 176.735 176.930 -0.195 RESID 21 (E): CA 59.015 59.015 59.125 -0.110 RESID 21 (E): CB 29.758 29.758 29.228 0.530 RESID 21 (E): H 9.511 9.511 8.822 0.689 RESID 22 (K): N 123.412 123.412 118.510 4.902 RESID 22 (K): HA 4.544 4.544 4.262 0.282 RESID 22 (K): C 177.684 177.684 177.528 0.156 RESID 22 (K): CA 58.019 58.019 57.558 0.461 RESID 22 (K): CB 33.842 33.842 32.937 0.905 RESID 22 (K): H 9.432 9.432 8.173 1.259 RESID 23 (C): N 118.355 118.355 116.062 2.293 RESID 23 (C): HA 5.149 5.149 4.595 0.554 RESID 23 (C): C 177.120 177.120 176.250 0.870 RESID 23 (C): CA 58.703 58.703 59.578 -0.875 RESID 23 (C): CB 33.201 33.201 28.958 4.243 RESID 23 (C): H 8.299 8.299 7.974 0.325 RESID 24 (G): N 115.011 115.011 108.035 6.976 RESID 24 (G): C 173.769 173.769 173.639 0.130 RESID 24 (G): CA 46.499 46.499 45.450 1.049 RESID 24 (G): H 8.187 8.187 8.323 -0.136 RESID 25 (K): N 125.262 125.262 121.218 4.044 RESID 25 (K): HA 4.741 4.741 4.852 -0.111 RESID 25 (K): C 174.609 174.609 174.509 0.100 RESID 25 (K): CA 56.281 56.281 52.863 3.418 RESID 25 (K): CB 33.294 33.294 33.426 -0.132 RESID 25 (K): H 8.354 8.354 8.115 0.239 RESID 26 (P): HA 4.805 4.805 4.812 -0.007 RESID 26 (P): C 176.638 176.638 176.362 0.276 RESID 26 (P): CA 62.515 62.515 62.527 -0.012 RESID 26 (P): CB 31.705 31.705 31.306 0.399 RESID 27 (L): N 127.332 127.332 120.902 6.430 RESID 27 (L): HA 4.711 4.711 4.704 0.007 RESID 27 (L): C 175.924 175.924 175.615 0.309 RESID 27 (L): CA 53.193 53.193 52.840 0.353 RESID 27 (L): CB 45.217 45.217 44.332 0.885 RESID 27 (L): H 8.974 8.974 8.767 0.207 RESID 28 (A): N 126.497 126.497 123.426 3.071 RESID 28 (A): HA 4.567 4.567 5.217 -0.650 RESID 28 (A): C 179.666 179.666 179.343 0.323 RESID 28 (A): CA 52.205 52.205 50.919 1.286 RESID 28 (A): CB 18.852 18.852 19.961 -1.109 RESID 28 (A): H 8.672 8.672 8.300 0.372 RESID 29 (L): N 123.895 123.895 122.169 1.726 RESID 29 (L): HA 4.115 4.115 4.054 0.061 RESID 29 (L): C 179.332 179.332 179.037 0.295 RESID 29 (L): CA 58.118 58.118 57.829 0.289 RESID 29 (L): CB 41.711 41.711 41.516 0.195 RESID 29 (L): H 8.526 8.526 8.748 -0.222 RESID 30 (T): N 107.587 107.587 112.500 -4.913 RESID 30 (T): HA 4.342 4.342 4.225 0.117 RESID 30 (T): C 174.990 174.990 174.781 0.209 RESID 30 (T): CA 62.629 62.629 64.440 -1.811 RESID 30 (T): CB 69.141 69.141 68.380 0.760 RESID 30 (T): H 7.656 7.656 8.432 -0.776 RESID 31 (A): N 126.319 126.319 123.100 3.219 RESID 31 (A): HA 4.406 4.406 4.691 -0.285 RESID 31 (A): C 178.620 178.620 178.040 0.580 RESID 31 (A): CA 52.191 52.191 51.711 0.480 RESID 31 (A): CB 21.300 21.300 19.443 1.857 RESID 31 (A): H 8.144 8.144 7.923 0.221 RESID 32 (I): N 122.332 122.332 121.220 1.112 RESID 32 (I): HA 3.999 3.999 3.721 0.278 RESID 32 (I): C 176.477 176.477 176.914 -0.437 RESID 32 (I): CA 65.127 65.127 64.093 1.034 RESID 32 (I): CB 36.373 36.373 38.201 -1.828 RESID 32 (I): H 7.526 7.526 7.347 0.179 RESID 33 (V): N 123.628 123.628 117.665 5.963 RESID 33 (V): HA 3.850 3.850 3.639 0.211 RESID 33 (V): C 178.366 178.366 177.931 0.435 RESID 33 (V): CA 67.418 67.418 67.108 0.310 RESID 33 (V): CB 31.287 31.287 31.377 -0.090 RESID 33 (V): H 8.295 8.295 7.948 0.347 RESID 34 (D): N 121.374 121.374 119.064 2.310 RESID 34 (D): HA 4.558 4.558 4.216 0.342 RESID 34 (D): CA 57.287 57.287 57.625 -0.338 RESID 34 (D): CB 42.336 42.336 41.018 1.318 RESID 34 (D): H 8.414 8.414 8.221 0.193 RESID 35 (H): N 119.960 119.960 119.447 0.513 RESID 35 (H): HA 4.309 4.309 4.203 0.106 RESID 35 (H): C 177.297 177.297 177.382 -0.085 RESID 35 (H): CA 60.584 60.584 60.040 0.544 RESID 35 (H): CB 28.911 28.911 30.020 -1.109 RESID 35 (H): H 8.398 8.398 8.235 0.163 RESID 36 (L): N 121.821 121.821 116.374 5.447 RESID 36 (L): HA 4.115 4.115 3.611 0.504 RESID 36 (L): C 179.898 179.898 178.470 1.428 RESID 36 (L): CA 58.118 58.118 57.458 0.660 RESID 36 (L): CB 42.456 42.456 41.156 1.300 RESID 36 (L): H 8.743 8.743 8.041 0.702 RESID 37 (E): N 119.779 119.779 118.304 1.475 RESID 37 (E): HA 4.190 4.190 4.162 0.028 RESID 37 (E): CA 59.098 59.098 58.079 1.019 RESID 37 (E): CB 30.607 30.607 30.018 0.589 RESID 37 (E): H 8.426 8.426 7.991 0.435 RESID 38 (N): N 113.867 113.867 115.857 -1.990 RESID 38 (N): C 176.831 176.831 175.367 1.464 RESID 38 (N): CA 54.069 54.069 53.281 0.788 RESID 38 (N): CB 41.374 41.374 39.975 1.399 RESID 38 (N): H 7.858 7.858 7.702 0.156 RESID 39 (H): N 118.394 118.394 117.405 0.989 RESID 39 (H): HA 4.979 4.979 4.376 0.603 RESID 39 (H): C 174.198 174.198 175.280 -1.082 RESID 39 (H): CA 56.296 56.296 55.117 1.179 RESID 39 (H): CB 32.367 32.367 30.483 1.884 RESID 39 (H): H 8.094 8.094 7.870 0.224 RESID 40 (C): N 124.402 124.402 121.800 2.602 RESID 40 (C): HA 3.854 3.854 4.197 -0.343 RESID 40 (C): C 176.038 176.038 174.733 1.305 RESID 40 (C): CA 61.530 61.530 59.491 2.039 RESID 40 (C): CB 29.552 29.552 27.125 2.426 RESID 40 (C): H 8.012 8.012 8.621 -0.609 RESID 41 (A): N 132.216 132.216 130.962 1.254 RESID 41 (A): HA 4.521 4.521 4.183 0.338 RESID 41 (A): C 178.363 178.363 177.842 0.521 RESID 41 (A): CA 53.010 53.010 53.086 -0.076 RESID 41 (A): CB 19.514 19.514 19.489 0.024 RESID 41 (A): H 8.825 8.825 8.150 0.675 RESID 42 (G): N 111.388 111.388 106.950 4.438 RESID 42 (G): C 173.234 173.234 173.856 -0.622 RESID 42 (G): CA 45.072 45.072 44.768 0.304 RESID 42 (G): H 8.879 8.879 8.606 0.273 RESID 43 (A): N 125.789 125.789 123.138 2.651 RESID 43 (A): HA 4.567 4.567 4.443 0.124 RESID 43 (A): C 177.165 177.165 176.847 0.318 RESID 43 (A): CA 52.625 52.625 52.493 0.132 RESID 43 (A): CB 19.964 19.964 18.870 1.093 RESID 43 (A): H 8.200 8.200 7.959 0.241 N HA C CA CB H RESID 3 (N): -1.292 -0.084 0.624 0.737 -1.858 -0.137 RESID 4 (A): 2.792 -0.151 1.290 1.717 -0.608 -0.118 RESID 5 (Q): 1.455 0.101 1.125 0.292 0.499 0.046 RESID 6 (L): -2.640 -0.053 1.300 1.094 -0.306 -0.119 RESID 7 (I): -3.028 0.040 0.760 0.103 -0.056 -0.155 RESID 8 (E): -1.158 0.079 -0.181 0.439 1.212 -0.042 RESID 9 (D): 1.618 0.274 -0.139 -0.042 0.923 0.395 RESID 10 (P): ----- 0.206 1.507 0.167 0.429 ----- RESID 11 (L): -4.260 -0.125 1.534 1.173 0.538 0.195 RESID 12 (D): -0.850 0.192 1.537 0.079 -4.565 -0.094 RESID 13 (K): -0.142 0.022 ----- 0.328 -0.922 -0.062 RESID 14 (P): ----- 0.308 1.103 0.189 0.344 ----- RESID 15 (I): 4.178 -0.142 1.763 2.124 0.560 0.326 RESID 16 (Q): -1.705 0.101 0.315 0.636 1.987 -0.099 RESID 17 (Y): -0.890 -0.428 -0.617 1.695 -2.593 0.190 RESID 18 (R): 2.183 -0.018 0.211 0.466 -0.345 0.083 RESID 19 (V): 4.606 -0.009 0.653 0.952 1.234 0.270 RESID 20 (C): 5.089 -0.210 1.144 1.524 1.634 0.226 RESID 21 (E): 5.911 0.292 -0.195 -0.110 0.530 0.689 RESID 22 (K): 4.902 0.282 0.156 0.461 0.905 1.259 RESID 23 (C): 2.293 0.554 0.870 -0.875 4.243 0.325 RESID 24 (G): 6.976 ----- 0.130 1.049 ----- -0.136 RESID 25 (K): 4.044 -0.111 0.100 3.418 -0.132 0.239 RESID 26 (P): ----- -0.007 0.276 -0.012 0.399 ----- RESID 27 (L): 6.430 0.007 0.309 0.353 0.885 0.207 RESID 28 (A): 3.071 -0.650 0.323 1.286 -1.109 0.372 RESID 29 (L): 1.726 0.061 0.295 0.289 0.195 -0.222 RESID 30 (T): -4.913 0.117 0.209 -1.811 0.760 -0.776 RESID 31 (A): 3.219 -0.285 0.580 0.480 1.857 0.221 RESID 32 (I): 1.112 0.278 -0.437 1.034 -1.828 0.179 RESID 33 (V): 5.963 0.211 0.435 0.310 -0.090 0.347 RESID 34 (D): 2.310 0.342 ----- -0.338 1.318 0.193 RESID 35 (H): 0.513 0.106 -0.085 0.544 -1.109 0.163 RESID 36 (L): 5.447 0.504 1.428 0.660 1.300 0.702 RESID 37 (E): 1.475 0.028 ----- 1.019 0.589 0.435 RESID 38 (N): -1.990 ----- 1.464 0.788 1.399 0.156 RESID 39 (H): 0.989 0.603 -1.082 1.179 1.884 0.224 RESID 40 (C): 2.602 -0.343 1.305 2.039 2.426 -0.609 RESID 41 (A): 1.254 0.338 0.521 -0.076 0.024 0.675 RESID 42 (G): 4.438 ----- -0.622 0.304 ----- 0.273 RESID 43 (A): 2.651 0.124 0.318 0.132 1.093 0.241 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 38 Average Difference: -1.747 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 42 Average Difference: -0.100 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 39 Average Difference: -0.543 +/- 0.696 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 42 Average Difference: -0.636 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 40 Average Difference: -0.347 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 38 Average Difference: -0.160 +/- 0.355 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.255 0.782 RESID 2 (P): CA 63.812 63.812 64.693 -0.881 RESID 2 (P): CB 32.090 32.090 31.686 0.404 RESID 3 (N): N 119.754 119.754 116.556 3.198 RESID 3 (N): HA 4.835 4.835 5.034 -0.199 RESID 3 (N): C 175.190 175.190 174.166 1.024 RESID 3 (N): CA 53.478 53.478 52.359 1.119 RESID 3 (N): CB 38.721 38.721 40.697 -1.976 RESID 3 (N): H 8.491 8.491 8.113 0.378 RESID 4 (A): N 126.271 126.271 120.411 5.860 RESID 4 (A): HA 4.413 4.413 4.373 0.040 RESID 4 (A): C 177.622 177.622 176.737 0.885 RESID 4 (A): CA 53.063 53.063 52.066 0.997 RESID 4 (A): CB 19.491 19.491 19.639 -0.148 RESID 4 (A): H 8.131 8.131 8.414 -0.283 RESID 5 (Q): N 121.271 121.271 120.179 1.092 RESID 5 (Q): HA 4.442 4.442 4.263 0.179 RESID 5 (Q): C 175.901 175.901 174.950 0.951 RESID 5 (Q): CA 56.008 56.008 55.414 0.594 RESID 5 (Q): CB 29.400 29.400 29.645 -0.245 RESID 5 (Q): H 8.409 8.409 7.805 0.604 RESID 6 (L): N 125.819 125.819 124.215 1.604 RESID 6 (L): HA 4.502 4.502 4.337 0.165 RESID 6 (L): C 177.094 177.094 177.325 -0.231 RESID 6 (L): CA 55.454 55.454 54.669 0.785 RESID 6 (L): CB 42.451 42.451 42.267 0.184 RESID 6 (L): H 8.335 8.335 8.372 -0.037 RESID 7 (I): N 124.628 124.628 124.950 -0.322 RESID 7 (I): HA 4.316 4.316 4.128 0.188 RESID 7 (I): C 176.133 176.133 176.408 -0.275 RESID 7 (I): CA 60.985 60.985 61.624 -0.639 RESID 7 (I): CB 38.890 38.890 38.830 0.060 RESID 7 (I): H 8.265 8.265 8.360 -0.095 RESID 8 (E): N 127.722 127.722 126.214 1.508 RESID 8 (E): HA 4.423 4.423 4.450 -0.027 RESID 8 (E): C 175.841 175.841 175.155 0.686 RESID 8 (E): CA 56.355 56.355 55.584 0.771 RESID 8 (E): CB 30.897 30.897 30.607 0.290 RESID 8 (E): H 8.578 8.578 8.586 -0.008 RESID 9 (D): N 126.139 126.139 121.311 4.828 RESID 9 (D): HA 5.007 5.007 4.754 0.253 RESID 9 (D): C 174.445 174.445 174.118 0.327 RESID 9 (D): CA 52.343 52.343 52.801 -0.459 RESID 9 (D): CB 41.626 41.626 41.164 0.462 RESID 9 (D): H 8.614 8.614 8.316 0.298 RESID 10 (P): HA 4.545 4.545 4.349 0.196 RESID 10 (P): C 177.478 177.478 176.041 1.437 RESID 10 (P): CA 63.727 63.727 62.986 0.741 RESID 10 (P): CB 32.335 32.335 32.280 0.055 RESID 11 (L): N 122.716 122.716 124.322 -1.606 RESID 11 (L): HA 4.407 4.407 4.391 0.016 RESID 11 (L): C 177.629 177.629 176.427 1.202 RESID 11 (L): CA 55.695 55.695 54.980 0.715 RESID 11 (L): CB 42.089 42.089 42.339 -0.250 RESID 11 (L): H 8.527 8.527 8.194 0.333 RESID 12 (D): N 122.287 122.287 125.991 -3.704 RESID 12 (D): HA 4.737 4.737 4.770 -0.033 RESID 12 (D): C 175.781 175.781 175.152 0.629 RESID 12 (D): CA 54.416 54.416 53.300 1.116 RESID 12 (D): CB 37.776 37.776 42.563 -4.787 RESID 12 (D): H 8.234 8.234 8.604 -0.370 RESID 13 (K): N 124.070 124.070 120.783 3.287 RESID 13 (K): HA 4.725 4.725 4.650 0.075 RESID 13 (K): CA 54.438 54.438 54.368 0.070 RESID 13 (K): CB 32.969 32.969 33.274 -0.305 RESID 13 (K): H 8.047 8.047 8.262 -0.215 RESID 14 (P): HA 4.586 4.586 4.588 -0.002 RESID 14 (P): C 177.107 177.107 175.911 1.196 RESID 14 (P): CA 63.234 63.234 62.751 0.483 RESID 14 (P): CB 32.236 32.236 32.254 -0.018 RESID 15 (I): N 124.090 124.090 124.670 -0.580 RESID 15 (I): HA 4.182 4.182 4.119 0.063 RESID 15 (I): C 176.174 176.174 174.791 1.383 RESID 15 (I): CA 61.576 61.576 60.474 1.102 RESID 15 (I): CB 38.962 38.962 38.735 0.227 RESID 15 (I): H 8.387 8.387 8.321 0.066 RESID 16 (Q): N 125.963 125.963 127.585 -1.622 RESID 16 (Q): HA 4.563 4.563 4.453 0.110 RESID 16 (Q): C 174.963 174.963 174.489 0.474 RESID 16 (Q): CA 55.581 55.581 54.733 0.848 RESID 16 (Q): CB 30.726 30.726 28.695 2.031 RESID 16 (Q): H 8.427 8.427 8.477 -0.050 RESID 17 (Y): N 122.442 122.442 124.421 -1.979 RESID 17 (Y): HA 5.175 5.175 5.532 -0.357 RESID 17 (Y): C 175.592 175.592 176.192 -0.600 RESID 17 (Y): CA 57.170 57.170 56.311 0.859 RESID 17 (Y): CB 39.027 39.027 41.168 -2.141 RESID 17 (Y): H 8.367 8.367 8.419 -0.052 RESID 18 (R): N 123.380 123.380 122.960 0.420 RESID 18 (R): HA 4.738 4.738 4.637 0.101 RESID 18 (R): C 174.935 174.935 174.045 0.890 RESID 18 (R): CA 55.207 55.207 54.834 0.373 RESID 18 (R): CB 33.548 33.548 33.323 0.225 RESID 18 (R): H 9.222 9.222 9.262 -0.040 RESID 19 (V): N 124.734 124.734 122.519 2.215 RESID 19 (V): HA 4.306 4.306 4.456 -0.150 RESID 19 (V): C 176.354 176.354 175.541 0.813 RESID 19 (V): CA 62.035 62.035 60.996 1.039 RESID 19 (V): CB 32.971 32.971 32.207 0.764 RESID 19 (V): H 8.644 8.644 8.403 0.241 RESID 20 (C): N 132.149 132.149 126.935 5.214 RESID 20 (C): HA 4.316 4.316 4.474 -0.158 RESID 20 (C): C 177.863 177.863 177.047 0.816 RESID 20 (C): CA 60.555 60.555 59.551 1.004 RESID 20 (C): CB 30.645 30.645 29.066 1.579 RESID 20 (C): H 8.741 8.741 8.673 0.068 RESID 21 (E): N 133.421 133.421 127.871 5.550 RESID 21 (E): HA 4.265 4.265 4.071 0.194 RESID 21 (E): C 176.735 176.735 177.300 -0.565 RESID 21 (E): CA 59.015 59.015 59.244 -0.229 RESID 21 (E): CB 29.758 29.758 29.548 0.210 RESID 21 (E): H 9.511 9.511 9.046 0.465 RESID 22 (K): N 123.412 123.412 115.637 7.775 RESID 22 (K): HA 4.544 4.544 4.484 0.060 RESID 22 (K): C 177.684 177.684 177.673 0.011 RESID 22 (K): CA 58.019 58.019 57.346 0.673 RESID 22 (K): CB 33.842 33.842 32.956 0.885 RESID 22 (K): H 9.432 9.432 7.952 1.480 RESID 23 (C): N 118.355 118.355 117.197 1.158 RESID 23 (C): HA 5.149 5.149 4.546 0.603 RESID 23 (C): C 177.120 177.120 176.634 0.486 RESID 23 (C): CA 58.703 58.703 59.894 -1.191 RESID 23 (C): CB 33.201 33.201 27.445 5.756 RESID 23 (C): H 8.299 8.299 7.854 0.445 RESID 24 (G): N 115.011 115.011 109.125 5.886 RESID 24 (G): C 173.769 173.769 173.802 -0.033 RESID 24 (G): CA 46.499 46.499 45.600 0.899 RESID 24 (G): H 8.187 8.187 8.147 0.040 RESID 25 (K): N 125.262 125.262 122.671 2.591 RESID 25 (K): HA 4.741 4.741 4.359 0.382 RESID 25 (K): C 174.609 174.609 174.605 0.004 RESID 25 (K): CA 56.281 56.281 54.583 1.698 RESID 25 (K): CB 33.294 33.294 32.477 0.817 RESID 25 (K): H 8.354 8.354 8.081 0.273 RESID 26 (P): HA 4.805 4.805 4.534 0.271 RESID 26 (P): C 176.638 176.638 176.149 0.489 RESID 26 (P): CA 62.515 62.515 62.776 -0.261 RESID 26 (P): CB 31.705 31.705 31.558 0.147 RESID 27 (L): N 127.332 127.332 120.924 6.408 RESID 27 (L): HA 4.711 4.711 4.926 -0.215 RESID 27 (L): C 175.924 175.924 175.060 0.864 RESID 27 (L): CA 53.193 53.193 52.803 0.390 RESID 27 (L): CB 45.217 45.217 45.422 -0.205 RESID 27 (L): H 8.974 8.974 8.625 0.349 RESID 28 (A): N 126.497 126.497 121.562 4.935 RESID 28 (A): HA 4.567 4.567 5.458 -0.891 RESID 28 (A): C 179.666 179.666 179.257 0.409 RESID 28 (A): CA 52.205 52.205 50.932 1.273 RESID 28 (A): CB 18.852 18.852 20.413 -1.562 RESID 28 (A): H 8.672 8.672 8.565 0.107 RESID 29 (L): N 123.895 123.895 121.545 2.350 RESID 29 (L): HA 4.115 4.115 4.163 -0.048 RESID 29 (L): C 179.332 179.332 179.022 0.310 RESID 29 (L): CA 58.118 58.118 57.123 0.995 RESID 29 (L): CB 41.711 41.711 40.856 0.855 RESID 29 (L): H 8.526 8.526 8.700 -0.174 RESID 30 (T): N 107.587 107.587 109.529 -1.942 RESID 30 (T): HA 4.342 4.342 4.219 0.123 RESID 30 (T): C 174.990 174.990 174.705 0.285 RESID 30 (T): CA 62.629 62.629 63.287 -0.658 RESID 30 (T): CB 69.141 69.141 68.338 0.803 RESID 30 (T): H 7.656 7.656 8.485 -0.829 RESID 31 (A): N 126.319 126.319 123.023 3.296 RESID 31 (A): HA 4.406 4.406 4.762 -0.356 RESID 31 (A): C 178.620 178.620 177.495 1.125 RESID 31 (A): CA 52.191 52.191 51.727 0.464 RESID 31 (A): CB 21.300 21.300 20.218 1.082 RESID 31 (A): H 8.144 8.144 7.980 0.164 RESID 32 (I): N 122.332 122.332 121.137 1.195 RESID 32 (I): HA 3.999 3.999 3.824 0.175 RESID 32 (I): C 176.477 176.477 176.465 0.012 RESID 32 (I): CA 65.127 65.127 64.308 0.818 RESID 32 (I): CB 36.373 36.373 38.456 -2.083 RESID 32 (I): H 7.526 7.526 7.287 0.239 RESID 33 (V): N 123.628 123.628 118.719 4.909 RESID 33 (V): HA 3.850 3.850 3.527 0.323 RESID 33 (V): C 178.366 178.366 177.579 0.787 RESID 33 (V): CA 67.418 67.418 67.346 0.072 RESID 33 (V): CB 31.287 31.287 31.163 0.124 RESID 33 (V): H 8.295 8.295 8.237 0.058 RESID 34 (D): N 121.374 121.374 118.074 3.300 RESID 34 (D): HA 4.558 4.558 4.210 0.348 RESID 34 (D): CA 57.287 57.287 57.542 -0.255 RESID 34 (D): CB 42.336 42.336 40.889 1.447 RESID 34 (D): H 8.414 8.414 8.282 0.132 RESID 35 (H): N 119.960 119.960 119.435 0.525 RESID 35 (H): HA 4.309 4.309 4.197 0.112 RESID 35 (H): C 177.297 177.297 177.434 -0.137 RESID 35 (H): CA 60.584 60.584 59.700 0.884 RESID 35 (H): CB 28.911 28.911 30.006 -1.095 RESID 35 (H): H 8.398 8.398 8.029 0.369 RESID 36 (L): N 121.821 121.821 116.161 5.660 RESID 36 (L): HA 4.115 4.115 3.239 0.876 RESID 36 (L): C 179.898 179.898 178.040 1.858 RESID 36 (L): CA 58.118 58.118 57.536 0.582 RESID 36 (L): CB 42.456 42.456 41.242 1.214 RESID 36 (L): H 8.743 8.743 8.349 0.394 RESID 37 (E): N 119.779 119.779 116.269 3.510 RESID 37 (E): HA 4.190 4.190 4.083 0.107 RESID 37 (E): CA 59.098 59.098 57.961 1.137 RESID 37 (E): CB 30.607 30.607 30.217 0.390 RESID 37 (E): H 8.426 8.426 7.990 0.436 RESID 38 (N): N 113.867 113.867 116.565 -2.698 RESID 38 (N): C 176.831 176.831 175.733 1.098 RESID 38 (N): CA 54.069 54.069 53.946 0.123 RESID 38 (N): CB 41.374 41.374 40.005 1.369 RESID 38 (N): H 7.858 7.858 7.653 0.205 RESID 39 (H): N 118.394 118.394 117.801 0.593 RESID 39 (H): HA 4.979 4.979 4.503 0.476 RESID 39 (H): C 174.198 174.198 175.277 -1.079 RESID 39 (H): CA 56.296 56.296 54.612 1.684 RESID 39 (H): CB 32.367 32.367 30.872 1.495 RESID 39 (H): H 8.094 8.094 7.813 0.281 RESID 40 (C): N 124.402 124.402 118.699 5.703 RESID 40 (C): HA 3.854 3.854 4.316 -0.462 RESID 40 (C): C 176.038 176.038 174.525 1.513 RESID 40 (C): CA 61.530 61.530 59.547 1.983 RESID 40 (C): CB 29.552 29.552 27.980 1.572 RESID 40 (C): H 8.012 8.012 8.518 -0.506 RESID 41 (A): N 132.216 132.216 129.181 3.035 RESID 41 (A): HA 4.521 4.521 4.292 0.229 RESID 41 (A): C 178.363 178.363 177.676 0.687 RESID 41 (A): CA 53.010 53.010 51.937 1.073 RESID 41 (A): CB 19.514 19.514 18.688 0.826 RESID 41 (A): H 8.825 8.825 8.081 0.744 RESID 42 (G): N 111.388 111.388 110.722 0.666 RESID 42 (G): C 173.234 173.234 174.288 -1.054 RESID 42 (G): CA 45.072 45.072 44.704 0.368 RESID 42 (G): H 8.879 8.879 8.394 0.485 RESID 43 (A): N 125.789 125.789 123.219 2.570 RESID 43 (A): HA 4.567 4.567 4.939 -0.372 RESID 43 (A): C 177.165 177.165 176.333 0.832 RESID 43 (A): CA 52.625 52.625 51.397 1.228 RESID 43 (A): CB 19.964 19.964 21.632 -1.668 RESID 43 (A): H 8.200 8.200 7.851 0.349 N HA C CA CB H RESID 3 (N): 3.198 -0.199 1.024 1.119 -1.976 0.378 RESID 4 (A): 5.860 0.040 0.885 0.997 -0.148 -0.283 RESID 5 (Q): 1.092 0.179 0.951 0.594 -0.245 0.604 RESID 6 (L): 1.604 0.165 -0.231 0.785 0.184 -0.037 RESID 7 (I): -0.322 0.188 -0.275 -0.639 0.060 -0.095 RESID 8 (E): 1.508 -0.027 0.686 0.771 0.290 -0.008 RESID 9 (D): 4.828 0.253 0.327 -0.459 0.462 0.298 RESID 10 (P): ----- 0.196 1.437 0.741 0.055 ----- RESID 11 (L): -1.606 0.016 1.202 0.715 -0.250 0.333 RESID 12 (D): -3.704 -0.033 0.629 1.116 -4.787 -0.370 RESID 13 (K): 3.287 0.075 ----- 0.070 -0.305 -0.215 RESID 14 (P): ----- -0.002 1.196 0.483 -0.018 ----- RESID 15 (I): -0.580 0.063 1.383 1.102 0.227 0.066 RESID 16 (Q): -1.622 0.110 0.474 0.848 2.031 -0.050 RESID 17 (Y): -1.979 -0.357 -0.600 0.859 -2.141 -0.052 RESID 18 (R): 0.420 0.101 0.890 0.373 0.225 -0.040 RESID 19 (V): 2.215 -0.150 0.813 1.039 0.764 0.241 RESID 20 (C): 5.214 -0.158 0.816 1.004 1.579 0.068 RESID 21 (E): 5.550 0.194 -0.565 -0.229 0.210 0.465 RESID 22 (K): 7.775 0.060 0.011 0.673 0.885 1.480 RESID 23 (C): 1.158 0.603 0.486 -1.191 5.756 0.445 RESID 24 (G): 5.886 ----- -0.033 0.899 ----- 0.040 RESID 25 (K): 2.591 0.382 0.004 1.698 0.817 0.273 RESID 26 (P): ----- 0.271 0.489 -0.261 0.147 ----- RESID 27 (L): 6.408 -0.215 0.864 0.390 -0.205 0.349 RESID 28 (A): 4.935 -0.891 0.409 1.273 -1.562 0.107 RESID 29 (L): 2.350 -0.048 0.310 0.995 0.855 -0.174 RESID 30 (T): -1.942 0.123 0.285 -0.658 0.803 -0.829 RESID 31 (A): 3.296 -0.356 1.125 0.464 1.082 0.164 RESID 32 (I): 1.195 0.175 0.012 0.818 -2.083 0.239 RESID 33 (V): 4.909 0.323 0.787 0.072 0.124 0.058 RESID 34 (D): 3.300 0.348 ----- -0.255 1.447 0.132 RESID 35 (H): 0.525 0.112 -0.137 0.884 -1.095 0.369 RESID 36 (L): 5.660 0.876 1.858 0.582 1.214 0.394 RESID 37 (E): 3.510 0.107 ----- 1.137 0.390 0.436 RESID 38 (N): -2.698 ----- 1.098 0.123 1.369 0.205 RESID 39 (H): 0.593 0.476 -1.079 1.684 1.495 0.281 RESID 40 (C): 5.703 -0.462 1.513 1.983 1.572 -0.506 RESID 41 (A): 3.035 0.229 0.687 1.073 0.826 0.744 RESID 42 (G): 0.666 ----- -1.054 0.368 ----- 0.485 RESID 43 (A): 2.570 -0.372 0.832 1.228 -1.668 0.349 DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 38 Average Difference: -2.273 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 42 Average Difference: -0.095 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 39 Average Difference: -0.520 +/- 0.681 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 42 Average Difference: -0.581 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 40 Average Difference: -0.220 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 38 Average Difference: -0.167 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.986 1.051 RESID 2 (P): CA 63.812 63.812 64.202 -0.390 RESID 2 (P): CB 32.090 32.090 31.901 0.189 RESID 3 (N): N 119.754 119.754 113.697 6.057 RESID 3 (N): HA 4.835 4.835 4.759 0.076 RESID 3 (N): C 175.190 175.190 174.287 0.903 RESID 3 (N): CA 53.478 53.478 52.368 1.110 RESID 3 (N): CB 38.721 38.721 40.943 -2.222 RESID 3 (N): H 8.491 8.491 7.550 0.941 RESID 4 (A): N 126.271 126.271 121.570 4.701 RESID 4 (A): HA 4.413 4.413 4.177 0.236 RESID 4 (A): C 177.622 177.622 177.202 0.420 RESID 4 (A): CA 53.063 53.063 53.931 -0.868 RESID 4 (A): CB 19.491 19.491 19.335 0.156 RESID 4 (A): H 8.131 8.131 8.496 -0.365 RESID 5 (Q): N 121.271 121.271 117.464 3.807 RESID 5 (Q): HA 4.442 4.442 4.405 0.037 RESID 5 (Q): C 175.901 175.901 174.317 1.584 RESID 5 (Q): CA 56.008 56.008 54.852 1.157 RESID 5 (Q): CB 29.400 29.400 28.960 0.439 RESID 5 (Q): H 8.409 8.409 7.786 0.623 RESID 6 (L): N 125.819 125.819 125.013 0.806 RESID 6 (L): HA 4.502 4.502 4.330 0.172 RESID 6 (L): C 177.094 177.094 176.557 0.537 RESID 6 (L): CA 55.454 55.454 55.003 0.451 RESID 6 (L): CB 42.451 42.451 42.122 0.329 RESID 6 (L): H 8.335 8.335 8.483 -0.148 RESID 7 (I): N 124.628 124.628 126.829 -2.201 RESID 7 (I): HA 4.316 4.316 4.253 0.063 RESID 7 (I): C 176.133 176.133 175.111 1.022 RESID 7 (I): CA 60.985 60.985 60.563 0.422 RESID 7 (I): CB 38.890 38.890 38.178 0.711 RESID 7 (I): H 8.265 8.265 8.442 -0.177 RESID 8 (E): N 127.722 127.722 127.458 0.264 RESID 8 (E): HA 4.423 4.423 4.473 -0.050 RESID 8 (E): C 175.841 175.841 175.295 0.546 RESID 8 (E): CA 56.355 56.355 55.794 0.561 RESID 8 (E): CB 30.897 30.897 30.724 0.173 RESID 8 (E): H 8.578 8.578 8.592 -0.014 RESID 9 (D): N 126.139 126.139 124.672 1.467 RESID 9 (D): HA 5.007 5.007 4.734 0.273 RESID 9 (D): C 174.445 174.445 174.797 -0.352 RESID 9 (D): CA 52.343 52.343 52.231 0.112 RESID 9 (D): CB 41.626 41.626 41.629 -0.003 RESID 9 (D): H 8.614 8.614 8.358 0.256 RESID 10 (P): HA 4.545 4.545 4.393 0.152 RESID 10 (P): C 177.478 177.478 175.898 1.580 RESID 10 (P): CA 63.727 63.727 62.660 1.067 RESID 10 (P): CB 32.335 32.335 32.599 -0.265 RESID 11 (L): N 122.716 122.716 125.239 -2.523 RESID 11 (L): HA 4.407 4.407 4.485 -0.078 RESID 11 (L): C 177.629 177.629 177.085 0.544 RESID 11 (L): CA 55.695 55.695 54.493 1.202 RESID 11 (L): CB 42.089 42.089 43.345 -1.256 RESID 11 (L): H 8.527 8.527 8.197 0.330 RESID 12 (D): N 122.287 122.287 125.841 -3.554 RESID 12 (D): HA 4.737 4.737 4.438 0.299 RESID 12 (D): C 175.781 175.781 176.576 -0.795 RESID 12 (D): CA 54.416 54.416 55.648 -1.232 RESID 12 (D): CB 37.776 37.776 41.436 -3.660 RESID 12 (D): H 8.234 8.234 8.490 -0.256 RESID 13 (K): N 124.070 124.070 120.796 3.274 RESID 13 (K): HA 4.725 4.725 4.415 0.310 RESID 13 (K): CA 54.438 54.438 54.558 -0.120 RESID 13 (K): CB 32.969 32.969 33.348 -0.379 RESID 13 (K): H 8.047 8.047 8.083 -0.036 RESID 14 (P): HA 4.586 4.586 4.562 0.024 RESID 14 (P): C 177.107 177.107 175.813 1.294 RESID 14 (P): CA 63.234 63.234 62.636 0.598 RESID 14 (P): CB 32.236 32.236 31.994 0.242 RESID 15 (I): N 124.090 124.090 120.079 4.011 RESID 15 (I): HA 4.182 4.182 4.586 -0.404 RESID 15 (I): C 176.174 176.174 175.073 1.101 RESID 15 (I): CA 61.576 61.576 59.945 1.631 RESID 15 (I): CB 38.962 38.962 40.622 -1.660 RESID 15 (I): H 8.387 8.387 8.041 0.346 RESID 16 (Q): N 125.963 125.963 124.940 1.023 RESID 16 (Q): HA 4.563 4.563 4.788 -0.225 RESID 16 (Q): C 174.963 174.963 174.398 0.565 RESID 16 (Q): CA 55.581 55.581 55.011 0.570 RESID 16 (Q): CB 30.726 30.726 30.225 0.501 RESID 16 (Q): H 8.427 8.427 8.731 -0.304 RESID 17 (Y): N 122.442 122.442 123.196 -0.754 RESID 17 (Y): HA 5.175 5.175 5.258 -0.083 RESID 17 (Y): C 175.592 175.592 175.220 0.372 RESID 17 (Y): CA 57.170 57.170 57.415 -0.245 RESID 17 (Y): CB 39.027 39.027 42.138 -3.111 RESID 17 (Y): H 8.367 8.367 8.764 -0.397 RESID 18 (R): N 123.380 123.380 122.027 1.353 RESID 18 (R): HA 4.738 4.738 4.866 -0.128 RESID 18 (R): C 174.935 174.935 174.151 0.784 RESID 18 (R): CA 55.207 55.207 54.667 0.540 RESID 18 (R): CB 33.548 33.548 33.518 0.030 RESID 18 (R): H 9.222 9.222 9.123 0.099 RESID 19 (V): N 124.734 124.734 118.386 6.348 RESID 19 (V): HA 4.306 4.306 5.073 -0.767 RESID 19 (V): C 176.354 176.354 175.682 0.672 RESID 19 (V): CA 62.035 62.035 60.334 1.701 RESID 19 (V): CB 32.971 32.971 32.934 0.037 RESID 19 (V): H 8.644 8.644 8.365 0.279 RESID 20 (C): N 132.149 132.149 126.161 5.988 RESID 20 (C): HA 4.316 4.316 4.632 -0.316 RESID 20 (C): C 177.863 177.863 176.154 1.709 RESID 20 (C): CA 60.555 60.555 59.078 1.477 RESID 20 (C): CB 30.645 30.645 29.047 1.598 RESID 20 (C): H 8.741 8.741 8.452 0.289 RESID 21 (E): N 133.421 133.421 126.203 7.218 RESID 21 (E): HA 4.265 4.265 4.085 0.180 RESID 21 (E): C 176.735 176.735 177.109 -0.374 RESID 21 (E): CA 59.015 59.015 59.383 -0.368 RESID 21 (E): CB 29.758 29.758 29.604 0.154 RESID 21 (E): H 9.511 9.511 9.041 0.470 RESID 22 (K): N 123.412 123.412 117.613 5.799 RESID 22 (K): HA 4.544 4.544 4.250 0.294 RESID 22 (K): C 177.684 177.684 177.964 -0.280 RESID 22 (K): CA 58.019 58.019 58.219 -0.200 RESID 22 (K): CB 33.842 33.842 32.070 1.772 RESID 22 (K): H 9.432 9.432 8.682 0.750 RESID 23 (C): N 118.355 118.355 115.833 2.522 RESID 23 (C): HA 5.149 5.149 4.726 0.423 RESID 23 (C): C 177.120 177.120 175.748 1.372 RESID 23 (C): CA 58.703 58.703 58.954 -0.251 RESID 23 (C): CB 33.201 33.201 27.824 5.377 RESID 23 (C): H 8.299 8.299 8.068 0.231 RESID 24 (G): N 115.011 115.011 108.384 6.627 RESID 24 (G): C 173.769 173.769 174.272 -0.503 RESID 24 (G): CA 46.499 46.499 46.085 0.414 RESID 24 (G): H 8.187 8.187 8.028 0.159 RESID 25 (K): N 125.262 125.262 120.312 4.950 RESID 25 (K): HA 4.741 4.741 4.676 0.065 RESID 25 (K): C 174.609 174.609 174.412 0.197 RESID 25 (K): CA 56.281 56.281 53.040 3.241 RESID 25 (K): CB 33.294 33.294 32.581 0.713 RESID 25 (K): H 8.354 8.354 7.962 0.392 RESID 26 (P): HA 4.805 4.805 4.922 -0.117 RESID 26 (P): C 176.638 176.638 176.315 0.323 RESID 26 (P): CA 62.515 62.515 62.387 0.128 RESID 26 (P): CB 31.705 31.705 31.381 0.324 RESID 27 (L): N 127.332 127.332 121.151 6.181 RESID 27 (L): HA 4.711 4.711 4.817 -0.106 RESID 27 (L): C 175.924 175.924 174.772 1.152 RESID 27 (L): CA 53.193 53.193 52.429 0.764 RESID 27 (L): CB 45.217 45.217 45.560 -0.343 RESID 27 (L): H 8.974 8.974 8.741 0.233 RESID 28 (A): N 126.497 126.497 120.726 5.771 RESID 28 (A): HA 4.567 4.567 4.703 -0.136 RESID 28 (A): C 179.666 179.666 178.976 0.690 RESID 28 (A): CA 52.205 52.205 51.754 0.451 RESID 28 (A): CB 18.852 18.852 19.207 -0.355 RESID 28 (A): H 8.672 8.672 7.999 0.673 RESID 29 (L): N 123.895 123.895 119.332 4.563 RESID 29 (L): HA 4.115 4.115 4.096 0.019 RESID 29 (L): C 179.332 179.332 177.826 1.506 RESID 29 (L): CA 58.118 58.118 56.974 1.144 RESID 29 (L): CB 41.711 41.711 41.184 0.527 RESID 29 (L): H 8.526 8.526 8.315 0.211 RESID 30 (T): N 107.587 107.587 113.561 -5.974 RESID 30 (T): HA 4.342 4.342 4.215 0.127 RESID 30 (T): C 174.990 174.990 175.804 -0.814 RESID 30 (T): CA 62.629 62.629 65.154 -2.526 RESID 30 (T): CB 69.141 69.141 69.005 0.136 RESID 30 (T): H 7.656 7.656 7.899 -0.243 RESID 31 (A): N 126.319 126.319 124.761 1.558 RESID 31 (A): HA 4.406 4.406 4.320 0.086 RESID 31 (A): C 178.620 178.620 178.241 0.379 RESID 31 (A): CA 52.191 52.191 53.559 -1.368 RESID 31 (A): CB 21.300 21.300 18.428 2.872 RESID 31 (A): H 8.144 8.144 7.718 0.426 RESID 32 (I): N 122.332 122.332 120.010 2.322 RESID 32 (I): HA 3.999 3.999 3.776 0.223 RESID 32 (I): C 176.477 176.477 176.699 -0.222 RESID 32 (I): CA 65.127 65.127 63.135 1.992 RESID 32 (I): CB 36.373 36.373 38.150 -1.777 RESID 32 (I): H 7.526 7.526 7.635 -0.109 RESID 33 (V): N 123.628 123.628 117.915 5.713 RESID 33 (V): HA 3.850 3.850 3.595 0.255 RESID 33 (V): C 178.366 178.366 177.312 1.054 RESID 33 (V): CA 67.418 67.418 66.621 0.797 RESID 33 (V): CB 31.287 31.287 30.941 0.346 RESID 33 (V): H 8.295 8.295 7.396 0.899 RESID 34 (D): N 121.374 121.374 120.416 0.958 RESID 34 (D): HA 4.558 4.558 4.274 0.284 RESID 34 (D): CA 57.287 57.287 57.884 -0.597 RESID 34 (D): CB 42.336 42.336 40.621 1.715 RESID 34 (D): H 8.414 8.414 8.312 0.102 RESID 35 (H): N 119.960 119.960 120.699 -0.739 RESID 35 (H): HA 4.309 4.309 4.232 0.077 RESID 35 (H): C 177.297 177.297 177.388 -0.091 RESID 35 (H): CA 60.584 60.584 59.554 1.030 RESID 35 (H): CB 28.911 28.911 30.136 -1.225 RESID 35 (H): H 8.398 8.398 8.020 0.378 RESID 36 (L): N 121.821 121.821 119.675 2.146 RESID 36 (L): HA 4.115 4.115 3.550 0.565 RESID 36 (L): C 179.898 179.898 178.441 1.457 RESID 36 (L): CA 58.118 58.118 57.371 0.747 RESID 36 (L): CB 42.456 42.456 42.054 0.402 RESID 36 (L): H 8.743 8.743 8.469 0.274 RESID 37 (E): N 119.779 119.779 118.901 0.878 RESID 37 (E): HA 4.190 4.190 4.085 0.105 RESID 37 (E): CA 59.098 59.098 58.585 0.513 RESID 37 (E): CB 30.607 30.607 30.007 0.600 RESID 37 (E): H 8.426 8.426 8.092 0.334 RESID 38 (N): N 113.867 113.867 115.321 -1.454 RESID 38 (N): C 176.831 176.831 175.200 1.631 RESID 38 (N): CA 54.069 54.069 52.861 1.208 RESID 38 (N): CB 41.374 41.374 39.886 1.488 RESID 38 (N): H 7.858 7.858 7.678 0.180 RESID 39 (H): N 118.394 118.394 116.976 1.418 RESID 39 (H): HA 4.979 4.979 4.466 0.513 RESID 39 (H): C 174.198 174.198 175.403 -1.205 RESID 39 (H): CA 56.296 56.296 54.508 1.788 RESID 39 (H): CB 32.367 32.367 31.015 1.352 RESID 39 (H): H 8.094 8.094 7.984 0.110 RESID 40 (C): N 124.402 124.402 120.531 3.871 RESID 40 (C): HA 3.854 3.854 4.280 -0.426 RESID 40 (C): C 176.038 176.038 174.106 1.932 RESID 40 (C): CA 61.530 61.530 60.056 1.474 RESID 40 (C): CB 29.552 29.552 26.383 3.169 RESID 40 (C): H 8.012 8.012 8.645 -0.633 RESID 41 (A): N 132.216 132.216 128.028 4.188 RESID 41 (A): HA 4.521 4.521 4.378 0.143 RESID 41 (A): C 178.363 178.363 177.732 0.631 RESID 41 (A): CA 53.010 53.010 51.831 1.179 RESID 41 (A): CB 19.514 19.514 19.571 -0.057 RESID 41 (A): H 8.825 8.825 8.359 0.466 RESID 42 (G): N 111.388 111.388 110.484 0.904 RESID 42 (G): C 173.234 173.234 174.236 -1.002 RESID 42 (G): CA 45.072 45.072 44.802 0.270 RESID 42 (G): H 8.879 8.879 8.433 0.446 RESID 43 (A): N 125.789 125.789 122.790 2.999 RESID 43 (A): HA 4.567 4.567 4.849 -0.282 RESID 43 (A): C 177.165 177.165 175.664 1.501 RESID 43 (A): CA 52.625 52.625 51.651 0.973 RESID 43 (A): CB 19.964 19.964 20.505 -0.541 RESID 43 (A): H 8.200 8.200 7.703 0.497 N HA C CA CB H RESID 3 (N): 6.057 0.076 0.903 1.110 -2.222 0.941 RESID 4 (A): 4.701 0.236 0.420 -0.868 0.156 -0.365 RESID 5 (Q): 3.807 0.037 1.584 1.157 0.439 0.623 RESID 6 (L): 0.806 0.172 0.537 0.451 0.329 -0.148 RESID 7 (I): -2.201 0.063 1.022 0.422 0.711 -0.177 RESID 8 (E): 0.264 -0.050 0.546 0.561 0.173 -0.014 RESID 9 (D): 1.467 0.273 -0.352 0.112 -0.003 0.256 RESID 10 (P): ----- 0.152 1.580 1.067 -0.265 ----- RESID 11 (L): -2.523 -0.078 0.544 1.202 -1.256 0.330 RESID 12 (D): -3.554 0.299 -0.795 -1.232 -3.660 -0.256 RESID 13 (K): 3.274 0.310 ----- -0.120 -0.379 -0.036 RESID 14 (P): ----- 0.024 1.294 0.598 0.242 ----- RESID 15 (I): 4.011 -0.404 1.101 1.631 -1.660 0.346 RESID 16 (Q): 1.023 -0.225 0.565 0.570 0.501 -0.304 RESID 17 (Y): -0.754 -0.083 0.372 -0.245 -3.111 -0.397 RESID 18 (R): 1.353 -0.128 0.784 0.540 0.030 0.099 RESID 19 (V): 6.348 -0.767 0.672 1.701 0.037 0.279 RESID 20 (C): 5.988 -0.316 1.709 1.477 1.598 0.289 RESID 21 (E): 7.218 0.180 -0.374 -0.368 0.154 0.470 RESID 22 (K): 5.799 0.294 -0.280 -0.200 1.772 0.750 RESID 23 (C): 2.522 0.423 1.372 -0.251 5.377 0.231 RESID 24 (G): 6.627 ----- -0.503 0.414 ----- 0.159 RESID 25 (K): 4.950 0.065 0.197 3.241 0.713 0.392 RESID 26 (P): ----- -0.117 0.323 0.128 0.324 ----- RESID 27 (L): 6.181 -0.106 1.152 0.764 -0.343 0.233 RESID 28 (A): 5.771 -0.136 0.690 0.451 -0.355 0.673 RESID 29 (L): 4.563 0.019 1.506 1.144 0.527 0.211 RESID 30 (T): -5.974 0.127 -0.814 -2.526 0.136 -0.243 RESID 31 (A): 1.558 0.086 0.379 -1.368 2.872 0.426 RESID 32 (I): 2.322 0.223 -0.222 1.992 -1.777 -0.109 RESID 33 (V): 5.713 0.255 1.054 0.797 0.346 0.899 RESID 34 (D): 0.958 0.284 ----- -0.597 1.715 0.102 RESID 35 (H): -0.739 0.077 -0.091 1.030 -1.225 0.378 RESID 36 (L): 2.146 0.565 1.457 0.747 0.402 0.274 RESID 37 (E): 0.878 0.105 ----- 0.513 0.600 0.334 RESID 38 (N): -1.454 ----- 1.631 1.208 1.488 0.180 RESID 39 (H): 1.418 0.513 -1.205 1.788 1.352 0.110 RESID 40 (C): 3.871 -0.426 1.932 1.474 3.169 -0.633 RESID 41 (A): 4.188 0.143 0.631 1.179 -0.057 0.466 RESID 42 (G): 0.904 ----- -1.002 0.270 ----- 0.446 RESID 43 (A): 2.999 -0.282 1.501 0.973 -0.541 0.497 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 38 Average Difference: -2.434 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 42 Average Difference: -0.084 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 39 Average Difference: -0.586 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 42 Average Difference: -0.537 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 40 Average Difference: -0.212 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 38 Average Difference: -0.203 +/- 0.358 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.912 1.125 RESID 2 (P): CA 63.812 63.812 62.919 0.893 RESID 2 (P): CB 32.090 32.090 31.273 0.817 RESID 3 (N): N 119.754 119.754 121.592 -1.838 RESID 3 (N): HA 4.835 4.835 4.848 -0.013 RESID 3 (N): C 175.190 175.190 174.941 0.249 RESID 3 (N): CA 53.478 53.478 52.595 0.883 RESID 3 (N): CB 38.721 38.721 41.072 -2.352 RESID 3 (N): H 8.491 8.491 8.264 0.227 RESID 4 (A): N 126.271 126.271 127.396 -1.125 RESID 4 (A): HA 4.413 4.413 4.243 0.170 RESID 4 (A): C 177.622 177.622 177.567 0.055 RESID 4 (A): CA 53.063 53.063 53.566 -0.504 RESID 4 (A): CB 19.491 19.491 19.306 0.185 RESID 4 (A): H 8.131 8.131 8.557 -0.426 RESID 5 (Q): N 121.271 121.271 118.637 2.634 RESID 5 (Q): HA 4.442 4.442 4.453 -0.011 RESID 5 (Q): C 175.901 175.901 174.604 1.297 RESID 5 (Q): CA 56.008 56.008 55.424 0.584 RESID 5 (Q): CB 29.400 29.400 28.970 0.430 RESID 5 (Q): H 8.409 8.409 8.139 0.270 RESID 6 (L): N 125.819 125.819 124.855 0.964 RESID 6 (L): HA 4.502 4.502 4.701 -0.199 RESID 6 (L): C 177.094 177.094 176.065 1.029 RESID 6 (L): CA 55.454 55.454 54.536 0.918 RESID 6 (L): CB 42.451 42.451 45.042 -2.591 RESID 6 (L): H 8.335 8.335 8.473 -0.138 RESID 7 (I): N 124.628 124.628 122.760 1.868 RESID 7 (I): HA 4.316 4.316 4.331 -0.015 RESID 7 (I): C 176.133 176.133 175.488 0.645 RESID 7 (I): CA 60.985 60.985 61.161 -0.176 RESID 7 (I): CB 38.890 38.890 38.717 0.173 RESID 7 (I): H 8.265 8.265 8.208 0.057 RESID 8 (E): N 127.722 127.722 125.466 2.256 RESID 8 (E): HA 4.423 4.423 4.308 0.116 RESID 8 (E): C 175.841 175.841 175.773 0.068 RESID 8 (E): CA 56.355 56.355 56.155 0.200 RESID 8 (E): CB 30.897 30.897 30.580 0.317 RESID 8 (E): H 8.578 8.578 8.529 0.049 RESID 9 (D): N 126.139 126.139 126.027 0.112 RESID 9 (D): HA 5.007 5.007 4.786 0.221 RESID 9 (D): C 174.445 174.445 174.641 -0.196 RESID 9 (D): CA 52.343 52.343 52.870 -0.527 RESID 9 (D): CB 41.626 41.626 41.546 0.080 RESID 9 (D): H 8.614 8.614 8.527 0.087 RESID 10 (P): HA 4.545 4.545 4.459 0.086 RESID 10 (P): C 177.478 177.478 176.283 1.195 RESID 10 (P): CA 63.727 63.727 63.054 0.673 RESID 10 (P): CB 32.335 32.335 32.208 0.127 RESID 11 (L): N 122.716 122.716 122.191 0.525 RESID 11 (L): HA 4.407 4.407 4.708 -0.301 RESID 11 (L): C 177.629 177.629 176.643 0.986 RESID 11 (L): CA 55.695 55.695 52.943 2.752 RESID 11 (L): CB 42.089 42.089 44.232 -2.143 RESID 11 (L): H 8.527 8.527 7.603 0.924 RESID 12 (D): N 122.287 122.287 120.338 1.949 RESID 12 (D): HA 4.737 4.737 4.543 0.194 RESID 12 (D): C 175.781 175.781 176.342 -0.561 RESID 12 (D): CA 54.416 54.416 55.672 -1.256 RESID 12 (D): CB 37.776 37.776 41.434 -3.658 RESID 12 (D): H 8.234 8.234 8.339 -0.105 RESID 13 (K): N 124.070 124.070 118.593 5.477 RESID 13 (K): HA 4.725 4.725 4.684 0.041 RESID 13 (K): CA 54.438 54.438 53.962 0.476 RESID 13 (K): CB 32.969 32.969 34.570 -1.601 RESID 13 (K): H 8.047 8.047 7.766 0.281 RESID 14 (P): HA 4.586 4.586 4.668 -0.082 RESID 14 (P): C 177.107 177.107 175.989 1.118 RESID 14 (P): CA 63.234 63.234 62.682 0.552 RESID 14 (P): CB 32.236 32.236 32.170 0.066 RESID 15 (I): N 124.090 124.090 125.122 -1.032 RESID 15 (I): HA 4.182 4.182 4.437 -0.255 RESID 15 (I): C 176.174 176.174 175.188 0.986 RESID 15 (I): CA 61.576 61.576 60.958 0.618 RESID 15 (I): CB 38.962 38.962 38.921 0.041 RESID 15 (I): H 8.387 8.387 8.369 0.018 RESID 16 (Q): N 125.963 125.963 126.799 -0.836 RESID 16 (Q): HA 4.563 4.563 4.773 -0.210 RESID 16 (Q): C 174.963 174.963 174.099 0.864 RESID 16 (Q): CA 55.581 55.581 54.558 1.023 RESID 16 (Q): CB 30.726 30.726 29.688 1.038 RESID 16 (Q): H 8.427 8.427 8.652 -0.225 RESID 17 (Y): N 122.442 122.442 122.740 -0.298 RESID 17 (Y): HA 5.175 5.175 5.546 -0.371 RESID 17 (Y): C 175.592 175.592 175.525 0.067 RESID 17 (Y): CA 57.170 57.170 57.370 -0.200 RESID 17 (Y): CB 39.027 39.027 42.392 -3.365 RESID 17 (Y): H 8.367 8.367 8.736 -0.369 RESID 18 (R): N 123.380 123.380 120.015 3.365 RESID 18 (R): HA 4.738 4.738 4.836 -0.098 RESID 18 (R): C 174.935 174.935 173.994 0.941 RESID 18 (R): CA 55.207 55.207 54.753 0.454 RESID 18 (R): CB 33.548 33.548 33.758 -0.210 RESID 18 (R): H 9.222 9.222 9.115 0.107 RESID 19 (V): N 124.734 124.734 117.170 7.564 RESID 19 (V): HA 4.306 4.306 4.407 -0.101 RESID 19 (V): C 176.354 176.354 175.560 0.794 RESID 19 (V): CA 62.035 62.035 61.405 0.630 RESID 19 (V): CB 32.971 32.971 32.429 0.542 RESID 19 (V): H 8.644 8.644 8.286 0.358 RESID 20 (C): N 132.149 132.149 125.786 6.363 RESID 20 (C): HA 4.316 4.316 4.616 -0.300 RESID 20 (C): C 177.863 177.863 176.520 1.343 RESID 20 (C): CA 60.555 60.555 58.611 1.944 RESID 20 (C): CB 30.645 30.645 29.141 1.504 RESID 20 (C): H 8.741 8.741 8.377 0.364 RESID 21 (E): N 133.421 133.421 126.446 6.975 RESID 21 (E): HA 4.265 4.265 4.038 0.227 RESID 21 (E): C 176.735 176.735 176.913 -0.178 RESID 21 (E): CA 59.015 59.015 59.322 -0.307 RESID 21 (E): CB 29.758 29.758 29.652 0.106 RESID 21 (E): H 9.511 9.511 8.968 0.543 RESID 22 (K): N 123.412 123.412 117.368 6.044 RESID 22 (K): HA 4.544 4.544 4.149 0.395 RESID 22 (K): C 177.684 177.684 178.491 -0.807 RESID 22 (K): CA 58.019 58.019 57.905 0.114 RESID 22 (K): CB 33.842 33.842 32.677 1.165 RESID 22 (K): H 9.432 9.432 8.321 1.111 RESID 23 (C): N 118.355 118.355 115.486 2.869 RESID 23 (C): HA 5.149 5.149 4.492 0.657 RESID 23 (C): C 177.120 177.120 176.615 0.505 RESID 23 (C): CA 58.703 58.703 59.816 -1.113 RESID 23 (C): CB 33.201 33.201 27.807 5.394 RESID 23 (C): H 8.299 8.299 7.826 0.473 RESID 24 (G): N 115.011 115.011 108.075 6.936 RESID 24 (G): C 173.769 173.769 173.580 0.189 RESID 24 (G): CA 46.499 46.499 45.639 0.860 RESID 24 (G): H 8.187 8.187 7.974 0.213 RESID 25 (K): N 125.262 125.262 120.850 4.412 RESID 25 (K): HA 4.741 4.741 4.837 -0.096 RESID 25 (K): C 174.609 174.609 174.725 -0.116 RESID 25 (K): CA 56.281 56.281 52.825 3.456 RESID 25 (K): CB 33.294 33.294 33.215 0.079 RESID 25 (K): H 8.354 8.354 8.082 0.272 RESID 26 (P): HA 4.805 4.805 4.741 0.064 RESID 26 (P): C 176.638 176.638 176.900 -0.262 RESID 26 (P): CA 62.515 62.515 62.836 -0.321 RESID 26 (P): CB 31.705 31.705 31.145 0.560 RESID 27 (L): N 127.332 127.332 120.467 6.865 RESID 27 (L): HA 4.711 4.711 4.825 -0.114 RESID 27 (L): C 175.924 175.924 175.292 0.632 RESID 27 (L): CA 53.193 53.193 52.638 0.555 RESID 27 (L): CB 45.217 45.217 44.673 0.544 RESID 27 (L): H 8.974 8.974 8.900 0.074 RESID 28 (A): N 126.497 126.497 122.457 4.040 RESID 28 (A): HA 4.567 4.567 4.124 0.443 RESID 28 (A): C 179.666 179.666 178.574 1.092 RESID 28 (A): CA 52.205 52.205 50.688 1.517 RESID 28 (A): CB 18.852 18.852 19.477 -0.625 RESID 28 (A): H 8.672 8.672 8.006 0.666 RESID 29 (L): N 123.895 123.895 120.550 3.345 RESID 29 (L): HA 4.115 4.115 4.116 -0.001 RESID 29 (L): C 179.332 179.332 178.953 0.379 RESID 29 (L): CA 58.118 58.118 57.012 1.106 RESID 29 (L): CB 41.711 41.711 40.560 1.151 RESID 29 (L): H 8.526 8.526 8.612 -0.086 RESID 30 (T): N 107.587 107.587 111.052 -3.465 RESID 30 (T): HA 4.342 4.342 4.208 0.134 RESID 30 (T): C 174.990 174.990 174.989 0.001 RESID 30 (T): CA 62.629 62.629 63.916 -1.287 RESID 30 (T): CB 69.141 69.141 68.505 0.636 RESID 30 (T): H 7.656 7.656 7.678 -0.022 RESID 31 (A): N 126.319 126.319 123.124 3.195 RESID 31 (A): HA 4.406 4.406 4.660 -0.254 RESID 31 (A): C 178.620 178.620 177.841 0.779 RESID 31 (A): CA 52.191 52.191 51.592 0.599 RESID 31 (A): CB 21.300 21.300 19.913 1.387 RESID 31 (A): H 8.144 8.144 7.680 0.464 RESID 32 (I): N 122.332 122.332 121.781 0.551 RESID 32 (I): HA 3.999 3.999 3.672 0.327 RESID 32 (I): C 176.477 176.477 176.929 -0.452 RESID 32 (I): CA 65.127 65.127 63.631 1.496 RESID 32 (I): CB 36.373 36.373 38.111 -1.738 RESID 32 (I): H 7.526 7.526 7.159 0.367 RESID 33 (V): N 123.628 123.628 118.479 5.149 RESID 33 (V): HA 3.850 3.850 3.513 0.337 RESID 33 (V): C 178.366 178.366 177.825 0.541 RESID 33 (V): CA 67.418 67.418 66.858 0.560 RESID 33 (V): CB 31.287 31.287 31.328 -0.040 RESID 33 (V): H 8.295 8.295 7.996 0.299 RESID 34 (D): N 121.374 121.374 118.636 2.738 RESID 34 (D): HA 4.558 4.558 4.237 0.321 RESID 34 (D): CA 57.287 57.287 57.260 0.027 RESID 34 (D): CB 42.336 42.336 40.997 1.339 RESID 34 (D): H 8.414 8.414 8.150 0.264 RESID 35 (H): N 119.960 119.960 119.573 0.387 RESID 35 (H): HA 4.309 4.309 4.287 0.022 RESID 35 (H): C 177.297 177.297 177.489 -0.192 RESID 35 (H): CA 60.584 60.584 59.596 0.988 RESID 35 (H): CB 28.911 28.911 30.144 -1.233 RESID 35 (H): H 8.398 8.398 8.092 0.306 RESID 36 (L): N 121.821 121.821 119.730 2.091 RESID 36 (L): HA 4.115 4.115 3.617 0.498 RESID 36 (L): C 179.898 179.898 178.656 1.242 RESID 36 (L): CA 58.118 58.118 57.317 0.801 RESID 36 (L): CB 42.456 42.456 41.239 1.217 RESID 36 (L): H 8.743 8.743 8.279 0.464 RESID 37 (E): N 119.779 119.779 118.939 0.840 RESID 37 (E): HA 4.190 4.190 4.145 0.045 RESID 37 (E): CA 59.098 59.098 58.061 1.037 RESID 37 (E): CB 30.607 30.607 29.835 0.772 RESID 37 (E): H 8.426 8.426 8.104 0.322 RESID 38 (N): N 113.867 113.867 116.730 -2.863 RESID 38 (N): C 176.831 176.831 175.140 1.691 RESID 38 (N): CA 54.069 54.069 53.293 0.776 RESID 38 (N): CB 41.374 41.374 39.602 1.772 RESID 38 (N): H 7.858 7.858 7.640 0.218 RESID 39 (H): N 118.394 118.394 119.869 -1.475 RESID 39 (H): HA 4.979 4.979 4.129 0.850 RESID 39 (H): C 174.198 174.198 175.523 -1.325 RESID 39 (H): CA 56.296 56.296 55.721 0.575 RESID 39 (H): CB 32.367 32.367 29.397 2.970 RESID 39 (H): H 8.094 8.094 8.195 -0.101 RESID 40 (C): N 124.402 124.402 124.564 -0.162 RESID 40 (C): HA 3.854 3.854 4.220 -0.366 RESID 40 (C): C 176.038 176.038 174.626 1.412 RESID 40 (C): CA 61.530 61.530 58.979 2.551 RESID 40 (C): CB 29.552 29.552 27.497 2.055 RESID 40 (C): H 8.012 8.012 8.384 -0.372 RESID 41 (A): N 132.216 132.216 129.626 2.590 RESID 41 (A): HA 4.521 4.521 4.108 0.413 RESID 41 (A): C 178.363 178.363 177.348 1.015 RESID 41 (A): CA 53.010 53.010 52.655 0.355 RESID 41 (A): CB 19.514 19.514 18.988 0.525 RESID 41 (A): H 8.825 8.825 8.274 0.551 RESID 42 (G): N 111.388 111.388 108.349 3.039 RESID 42 (G): C 173.234 173.234 174.005 -0.771 RESID 42 (G): CA 45.072 45.072 44.937 0.135 RESID 42 (G): H 8.879 8.879 8.520 0.359 RESID 43 (A): N 125.789 125.789 122.863 2.926 RESID 43 (A): HA 4.567 4.567 4.363 0.204 RESID 43 (A): C 177.165 177.165 176.328 0.837 RESID 43 (A): CA 52.625 52.625 52.218 0.407 RESID 43 (A): CB 19.964 19.964 19.075 0.889 RESID 43 (A): H 8.200 8.200 7.897 0.303 N HA C CA CB H RESID 3 (N): -1.838 -0.013 0.249 0.883 -2.352 0.227 RESID 4 (A): -1.125 0.170 0.055 -0.504 0.185 -0.426 RESID 5 (Q): 2.634 -0.011 1.297 0.584 0.430 0.270 RESID 6 (L): 0.964 -0.199 1.029 0.918 -2.591 -0.138 RESID 7 (I): 1.868 -0.015 0.645 -0.176 0.173 0.057 RESID 8 (E): 2.256 0.116 0.068 0.200 0.317 0.049 RESID 9 (D): 0.112 0.221 -0.196 -0.527 0.080 0.087 RESID 10 (P): ----- 0.086 1.195 0.673 0.127 ----- RESID 11 (L): 0.525 -0.301 0.986 2.752 -2.143 0.924 RESID 12 (D): 1.949 0.194 -0.561 -1.256 -3.658 -0.105 RESID 13 (K): 5.477 0.041 ----- 0.476 -1.601 0.281 RESID 14 (P): ----- -0.082 1.118 0.552 0.066 ----- RESID 15 (I): -1.032 -0.255 0.986 0.618 0.041 0.018 RESID 16 (Q): -0.836 -0.210 0.864 1.023 1.038 -0.225 RESID 17 (Y): -0.298 -0.371 0.067 -0.200 -3.365 -0.369 RESID 18 (R): 3.365 -0.098 0.941 0.454 -0.210 0.107 RESID 19 (V): 7.564 -0.101 0.794 0.630 0.542 0.358 RESID 20 (C): 6.363 -0.300 1.343 1.944 1.504 0.364 RESID 21 (E): 6.975 0.227 -0.178 -0.307 0.106 0.543 RESID 22 (K): 6.044 0.395 -0.807 0.114 1.165 1.111 RESID 23 (C): 2.869 0.657 0.505 -1.113 5.394 0.473 RESID 24 (G): 6.936 ----- 0.189 0.860 ----- 0.213 RESID 25 (K): 4.412 -0.096 -0.116 3.456 0.079 0.272 RESID 26 (P): ----- 0.064 -0.262 -0.321 0.560 ----- RESID 27 (L): 6.865 -0.114 0.632 0.555 0.544 0.074 RESID 28 (A): 4.040 0.443 1.092 1.517 -0.625 0.666 RESID 29 (L): 3.345 -0.001 0.379 1.106 1.151 -0.086 RESID 30 (T): -3.465 0.134 0.001 -1.287 0.636 -0.022 RESID 31 (A): 3.195 -0.254 0.779 0.599 1.387 0.464 RESID 32 (I): 0.551 0.327 -0.452 1.496 -1.738 0.367 RESID 33 (V): 5.149 0.337 0.541 0.560 -0.040 0.299 RESID 34 (D): 2.738 0.321 ----- 0.027 1.339 0.264 RESID 35 (H): 0.387 0.022 -0.192 0.988 -1.233 0.306 RESID 36 (L): 2.091 0.498 1.242 0.801 1.217 0.464 RESID 37 (E): 0.840 0.045 ----- 1.037 0.772 0.322 RESID 38 (N): -2.863 ----- 1.691 0.776 1.772 0.218 RESID 39 (H): -1.475 0.850 -1.325 0.575 2.970 -0.101 RESID 40 (C): -0.162 -0.366 1.412 2.551 2.055 -0.372 RESID 41 (A): 2.590 0.413 1.015 0.355 0.525 0.551 RESID 42 (G): 3.039 ----- -0.771 0.135 ----- 0.359 RESID 43 (A): 2.926 0.204 0.837 0.407 0.889 0.303 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 38 Average Difference: -2.236 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 42 Average Difference: -0.111 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 39 Average Difference: -0.467 +/- 0.715 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 42 Average Difference: -0.591 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.656 ppm Count: 40 Average Difference: -0.208 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 38 Average Difference: -0.215 +/- 0.327 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.905 1.132 RESID 2 (P): CA 63.812 63.812 63.257 0.555 RESID 2 (P): CB 32.090 32.090 30.499 1.591 RESID 3 (N): N 119.754 119.754 123.375 -3.621 RESID 3 (N): HA 4.835 4.835 4.896 -0.061 RESID 3 (N): C 175.190 175.190 173.915 1.275 RESID 3 (N): CA 53.478 53.478 52.947 0.531 RESID 3 (N): CB 38.721 38.721 39.429 -0.708 RESID 3 (N): H 8.491 8.491 8.277 0.214 RESID 4 (A): N 126.271 126.271 124.828 1.443 RESID 4 (A): HA 4.413 4.413 4.590 -0.177 RESID 4 (A): C 177.622 177.622 176.274 1.348 RESID 4 (A): CA 53.063 53.063 52.178 0.885 RESID 4 (A): CB 19.491 19.491 20.840 -1.349 RESID 4 (A): H 8.131 8.131 8.304 -0.173 RESID 5 (Q): N 121.271 121.271 121.667 -0.396 RESID 5 (Q): HA 4.442 4.442 4.471 -0.029 RESID 5 (Q): C 175.901 175.901 174.845 1.056 RESID 5 (Q): CA 56.008 56.008 55.341 0.667 RESID 5 (Q): CB 29.400 29.400 30.459 -1.058 RESID 5 (Q): H 8.409 8.409 8.475 -0.066 RESID 6 (L): N 125.819 125.819 125.797 0.022 RESID 6 (L): HA 4.502 4.502 4.531 -0.029 RESID 6 (L): C 177.094 177.094 176.166 0.928 RESID 6 (L): CA 55.454 55.454 54.872 0.582 RESID 6 (L): CB 42.451 42.451 42.573 -0.122 RESID 6 (L): H 8.335 8.335 8.501 -0.166 RESID 7 (I): N 124.628 124.628 128.876 -4.248 RESID 7 (I): HA 4.316 4.316 4.245 0.071 RESID 7 (I): C 176.133 176.133 175.076 1.057 RESID 7 (I): CA 60.985 60.985 61.133 -0.148 RESID 7 (I): CB 38.890 38.890 37.968 0.922 RESID 7 (I): H 8.265 8.265 8.519 -0.254 RESID 8 (E): N 127.722 127.722 128.970 -1.248 RESID 8 (E): HA 4.423 4.423 4.469 -0.046 RESID 8 (E): C 175.841 175.841 175.266 0.575 RESID 8 (E): CA 56.355 56.355 55.611 0.744 RESID 8 (E): CB 30.897 30.897 30.577 0.320 RESID 8 (E): H 8.578 8.578 8.466 0.112 RESID 9 (D): N 126.139 126.139 126.984 -0.845 RESID 9 (D): HA 5.007 5.007 4.802 0.205 RESID 9 (D): C 174.445 174.445 174.204 0.241 RESID 9 (D): CA 52.343 52.343 53.073 -0.730 RESID 9 (D): CB 41.626 41.626 41.239 0.388 RESID 9 (D): H 8.614 8.614 8.351 0.263 RESID 10 (P): HA 4.545 4.545 4.360 0.185 RESID 10 (P): C 177.478 177.478 176.109 1.369 RESID 10 (P): CA 63.727 63.727 62.827 0.900 RESID 10 (P): CB 32.335 32.335 32.351 -0.016 RESID 11 (L): N 122.716 122.716 126.121 -3.405 RESID 11 (L): HA 4.407 4.407 4.351 0.056 RESID 11 (L): C 177.629 177.629 177.024 0.605 RESID 11 (L): CA 55.695 55.695 54.705 0.991 RESID 11 (L): CB 42.089 42.089 42.778 -0.689 RESID 11 (L): H 8.527 8.527 8.280 0.247 RESID 12 (D): N 122.287 122.287 125.967 -3.680 RESID 12 (D): HA 4.737 4.737 4.471 0.266 RESID 12 (D): C 175.781 175.781 175.863 -0.082 RESID 12 (D): CA 54.416 54.416 55.800 -1.385 RESID 12 (D): CB 37.776 37.776 41.431 -3.655 RESID 12 (D): H 8.234 8.234 8.789 -0.555 RESID 13 (K): N 124.070 124.070 119.054 5.016 RESID 13 (K): HA 4.725 4.725 4.606 0.119 RESID 13 (K): CA 54.438 54.438 54.044 0.394 RESID 13 (K): CB 32.969 32.969 33.294 -0.325 RESID 13 (K): H 8.047 8.047 7.979 0.068 RESID 14 (P): HA 4.586 4.586 4.354 0.232 RESID 14 (P): C 177.107 177.107 176.093 1.014 RESID 14 (P): CA 63.234 63.234 62.856 0.378 RESID 14 (P): CB 32.236 32.236 31.858 0.378 RESID 15 (I): N 124.090 124.090 119.183 4.907 RESID 15 (I): HA 4.182 4.182 4.272 -0.090 RESID 15 (I): C 176.174 176.174 174.660 1.514 RESID 15 (I): CA 61.576 61.576 59.746 1.830 RESID 15 (I): CB 38.962 38.962 37.859 1.103 RESID 15 (I): H 8.387 8.387 8.234 0.153 RESID 16 (Q): N 125.963 125.963 124.923 1.040 RESID 16 (Q): HA 4.563 4.563 4.362 0.201 RESID 16 (Q): C 174.963 174.963 173.867 1.096 RESID 16 (Q): CA 55.581 55.581 53.395 2.186 RESID 16 (Q): CB 30.726 30.726 31.478 -0.752 RESID 16 (Q): H 8.427 8.427 8.399 0.028 RESID 17 (Y): N 122.442 122.442 120.556 1.886 RESID 17 (Y): HA 5.175 5.175 5.186 -0.011 RESID 17 (Y): C 175.592 175.592 176.013 -0.421 RESID 17 (Y): CA 57.170 57.170 57.225 -0.055 RESID 17 (Y): CB 39.027 39.027 39.156 -0.129 RESID 17 (Y): H 8.367 8.367 8.575 -0.208 RESID 18 (R): N 123.380 123.380 126.326 -2.946 RESID 18 (R): HA 4.738 4.738 4.671 0.067 RESID 18 (R): C 174.935 174.935 174.745 0.190 RESID 18 (R): CA 55.207 55.207 54.007 1.200 RESID 18 (R): CB 33.548 33.548 31.788 1.760 RESID 18 (R): H 9.222 9.222 9.182 0.040 RESID 19 (V): N 124.734 124.734 121.914 2.820 RESID 19 (V): HA 4.306 4.306 4.343 -0.037 RESID 19 (V): C 176.354 176.354 175.800 0.554 RESID 19 (V): CA 62.035 62.035 60.894 1.141 RESID 19 (V): CB 32.971 32.971 31.989 0.982 RESID 19 (V): H 8.644 8.644 8.315 0.329 RESID 20 (C): N 132.149 132.149 127.377 4.772 RESID 20 (C): HA 4.316 4.316 4.424 -0.108 RESID 20 (C): C 177.863 177.863 176.695 1.168 RESID 20 (C): CA 60.555 60.555 59.932 0.623 RESID 20 (C): CB 30.645 30.645 28.518 2.127 RESID 20 (C): H 8.741 8.741 8.644 0.097 RESID 21 (E): N 133.421 133.421 128.420 5.001 RESID 21 (E): HA 4.265 4.265 3.989 0.276 RESID 21 (E): C 176.735 176.735 177.485 -0.750 RESID 21 (E): CA 59.015 59.015 59.261 -0.246 RESID 21 (E): CB 29.758 29.758 29.735 0.023 RESID 21 (E): H 9.511 9.511 9.004 0.507 RESID 22 (K): N 123.412 123.412 117.902 5.510 RESID 22 (K): HA 4.544 4.544 4.318 0.226 RESID 22 (K): C 177.684 177.684 177.805 -0.121 RESID 22 (K): CA 58.019 58.019 58.330 -0.311 RESID 22 (K): CB 33.842 33.842 33.391 0.451 RESID 22 (K): H 9.432 9.432 8.084 1.348 RESID 23 (C): N 118.355 118.355 116.097 2.258 RESID 23 (C): HA 5.149 5.149 4.762 0.387 RESID 23 (C): C 177.120 177.120 175.521 1.599 RESID 23 (C): CA 58.703 58.703 58.204 0.499 RESID 23 (C): CB 33.201 33.201 28.797 4.404 RESID 23 (C): H 8.299 8.299 7.868 0.431 RESID 24 (G): N 115.011 115.011 108.889 6.122 RESID 24 (G): C 173.769 173.769 173.974 -0.205 RESID 24 (G): CA 46.499 46.499 45.822 0.677 RESID 24 (G): H 8.187 8.187 8.339 -0.152 RESID 25 (K): N 125.262 125.262 120.234 5.028 RESID 25 (K): HA 4.741 4.741 4.877 -0.136 RESID 25 (K): C 174.609 174.609 174.074 0.535 RESID 25 (K): CA 56.281 56.281 52.723 3.558 RESID 25 (K): CB 33.294 33.294 34.101 -0.807 RESID 25 (K): H 8.354 8.354 7.882 0.472 RESID 26 (P): HA 4.805 4.805 5.104 -0.299 RESID 26 (P): C 176.638 176.638 176.258 0.380 RESID 26 (P): CA 62.515 62.515 62.182 0.333 RESID 26 (P): CB 31.705 31.705 31.865 -0.160 RESID 27 (L): N 127.332 127.332 119.443 7.889 RESID 27 (L): HA 4.711 4.711 5.008 -0.297 RESID 27 (L): C 175.924 175.924 174.835 1.089 RESID 27 (L): CA 53.193 53.193 53.004 0.189 RESID 27 (L): CB 45.217 45.217 45.541 -0.324 RESID 27 (L): H 8.974 8.974 8.540 0.434 RESID 28 (A): N 126.497 126.497 121.885 4.612 RESID 28 (A): HA 4.567 4.567 4.705 -0.138 RESID 28 (A): C 179.666 179.666 179.472 0.194 RESID 28 (A): CA 52.205 52.205 51.410 0.795 RESID 28 (A): CB 18.852 18.852 19.397 -0.545 RESID 28 (A): H 8.672 8.672 8.548 0.124 RESID 29 (L): N 123.895 123.895 121.145 2.750 RESID 29 (L): HA 4.115 4.115 4.096 0.019 RESID 29 (L): C 179.332 179.332 177.664 1.668 RESID 29 (L): CA 58.118 58.118 57.119 0.999 RESID 29 (L): CB 41.711 41.711 41.400 0.311 RESID 29 (L): H 8.526 8.526 8.358 0.168 RESID 30 (T): N 107.587 107.587 112.760 -5.173 RESID 30 (T): HA 4.342 4.342 4.181 0.161 RESID 30 (T): C 174.990 174.990 174.620 0.370 RESID 30 (T): CA 62.629 62.629 63.845 -1.216 RESID 30 (T): CB 69.141 69.141 68.844 0.297 RESID 30 (T): H 7.656 7.656 7.748 -0.092 RESID 31 (A): N 126.319 126.319 122.866 3.453 RESID 31 (A): HA 4.406 4.406 4.679 -0.273 RESID 31 (A): C 178.620 178.620 177.665 0.955 RESID 31 (A): CA 52.191 52.191 51.913 0.278 RESID 31 (A): CB 21.300 21.300 19.470 1.831 RESID 31 (A): H 8.144 8.144 7.965 0.179 RESID 32 (I): N 122.332 122.332 120.865 1.467 RESID 32 (I): HA 3.999 3.999 3.801 0.198 RESID 32 (I): C 176.477 176.477 176.736 -0.259 RESID 32 (I): CA 65.127 65.127 63.800 1.327 RESID 32 (I): CB 36.373 36.373 37.982 -1.609 RESID 32 (I): H 7.526 7.526 7.400 0.126 RESID 33 (V): N 123.628 123.628 119.458 4.170 RESID 33 (V): HA 3.850 3.850 3.563 0.287 RESID 33 (V): C 178.366 178.366 176.993 1.373 RESID 33 (V): CA 67.418 67.418 67.241 0.177 RESID 33 (V): CB 31.287 31.287 31.090 0.198 RESID 33 (V): H 8.295 8.295 8.102 0.193 RESID 34 (D): N 121.374 121.374 119.164 2.210 RESID 34 (D): HA 4.558 4.558 4.341 0.217 RESID 34 (D): CA 57.287 57.287 57.300 -0.013 RESID 34 (D): CB 42.336 42.336 40.698 1.638 RESID 34 (D): H 8.414 8.414 8.351 0.062 RESID 35 (H): N 119.960 119.960 119.387 0.573 RESID 35 (H): HA 4.309 4.309 4.230 0.079 RESID 35 (H): C 177.297 177.297 177.307 -0.010 RESID 35 (H): CA 60.584 60.584 59.445 1.139 RESID 35 (H): CB 28.911 28.911 30.082 -1.171 RESID 35 (H): H 8.398 8.398 8.020 0.378 RESID 36 (L): N 121.821 121.821 119.773 2.048 RESID 36 (L): HA 4.115 4.115 3.383 0.732 RESID 36 (L): C 179.898 179.898 178.682 1.216 RESID 36 (L): CA 58.118 58.118 57.161 0.957 RESID 36 (L): CB 42.456 42.456 41.943 0.513 RESID 36 (L): H 8.743 8.743 8.439 0.304 RESID 37 (E): N 119.779 119.779 119.716 0.063 RESID 37 (E): HA 4.190 4.190 4.082 0.108 RESID 37 (E): CA 59.098 59.098 58.268 0.830 RESID 37 (E): CB 30.607 30.607 29.833 0.774 RESID 37 (E): H 8.426 8.426 8.175 0.251 RESID 38 (N): N 113.867 113.867 115.635 -1.768 RESID 38 (N): C 176.831 176.831 174.316 2.515 RESID 38 (N): CA 54.069 54.069 52.746 1.323 RESID 38 (N): CB 41.374 41.374 39.806 1.567 RESID 38 (N): H 7.858 7.858 7.605 0.253 RESID 39 (H): N 118.394 118.394 118.530 -0.136 RESID 39 (H): HA 4.979 4.979 4.122 0.857 RESID 39 (H): C 174.198 174.198 173.947 0.251 RESID 39 (H): CA 56.296 56.296 55.643 0.653 RESID 39 (H): CB 32.367 32.367 29.192 3.175 RESID 39 (H): H 8.094 8.094 7.930 0.164 RESID 40 (C): N 124.402 124.402 126.105 -1.703 RESID 40 (C): HA 3.854 3.854 4.462 -0.608 RESID 40 (C): C 176.038 176.038 174.280 1.758 RESID 40 (C): CA 61.530 61.530 57.971 3.559 RESID 40 (C): CB 29.552 29.552 27.988 1.565 RESID 40 (C): H 8.012 8.012 8.473 -0.461 RESID 41 (A): N 132.216 132.216 128.176 4.040 RESID 41 (A): HA 4.521 4.521 4.132 0.389 RESID 41 (A): C 178.363 178.363 178.417 -0.054 RESID 41 (A): CA 53.010 53.010 52.949 0.061 RESID 41 (A): CB 19.514 19.514 18.971 0.543 RESID 41 (A): H 8.825 8.825 8.455 0.370 RESID 42 (G): N 111.388 111.388 110.572 0.816 RESID 42 (G): C 173.234 173.234 174.261 -1.027 RESID 42 (G): CA 45.072 45.072 44.676 0.396 RESID 42 (G): H 8.879 8.879 8.659 0.220 RESID 43 (A): N 125.789 125.789 123.116 2.673 RESID 43 (A): HA 4.567 4.567 4.749 -0.182 RESID 43 (A): C 177.165 177.165 176.716 0.449 RESID 43 (A): CA 52.625 52.625 51.911 0.714 RESID 43 (A): CB 19.964 19.964 20.027 -0.063 RESID 43 (A): H 8.200 8.200 8.152 0.048 N HA C CA CB H RESID 3 (N): -3.621 -0.061 1.275 0.531 -0.708 0.214 RESID 4 (A): 1.443 -0.177 1.348 0.885 -1.349 -0.173 RESID 5 (Q): -0.396 -0.029 1.056 0.667 -1.058 -0.066 RESID 6 (L): 0.022 -0.029 0.928 0.582 -0.122 -0.166 RESID 7 (I): -4.248 0.071 1.057 -0.148 0.922 -0.254 RESID 8 (E): -1.248 -0.046 0.575 0.744 0.320 0.112 RESID 9 (D): -0.845 0.205 0.241 -0.730 0.388 0.263 RESID 10 (P): ----- 0.185 1.369 0.900 -0.016 ----- RESID 11 (L): -3.405 0.056 0.605 0.991 -0.689 0.247 RESID 12 (D): -3.680 0.266 -0.082 -1.385 -3.655 -0.555 RESID 13 (K): 5.016 0.119 ----- 0.394 -0.325 0.068 RESID 14 (P): ----- 0.232 1.014 0.378 0.378 ----- RESID 15 (I): 4.907 -0.090 1.514 1.830 1.103 0.153 RESID 16 (Q): 1.040 0.201 1.096 2.186 -0.752 0.028 RESID 17 (Y): 1.886 -0.011 -0.421 -0.055 -0.129 -0.208 RESID 18 (R): -2.946 0.067 0.190 1.200 1.760 0.040 RESID 19 (V): 2.820 -0.037 0.554 1.141 0.982 0.329 RESID 20 (C): 4.772 -0.108 1.168 0.623 2.127 0.097 RESID 21 (E): 5.001 0.276 -0.750 -0.246 0.023 0.507 RESID 22 (K): 5.510 0.226 -0.121 -0.311 0.451 1.348 RESID 23 (C): 2.258 0.387 1.599 0.499 4.404 0.431 RESID 24 (G): 6.122 ----- -0.205 0.677 ----- -0.152 RESID 25 (K): 5.028 -0.136 0.535 3.558 -0.807 0.472 RESID 26 (P): ----- -0.299 0.380 0.333 -0.160 ----- RESID 27 (L): 7.889 -0.297 1.089 0.189 -0.324 0.434 RESID 28 (A): 4.612 -0.138 0.194 0.795 -0.545 0.124 RESID 29 (L): 2.750 0.019 1.668 0.999 0.311 0.168 RESID 30 (T): -5.173 0.161 0.370 -1.216 0.297 -0.092 RESID 31 (A): 3.453 -0.273 0.955 0.278 1.831 0.179 RESID 32 (I): 1.467 0.198 -0.259 1.327 -1.609 0.126 RESID 33 (V): 4.170 0.287 1.373 0.177 0.198 0.193 RESID 34 (D): 2.210 0.217 ----- -0.013 1.638 0.062 RESID 35 (H): 0.573 0.079 -0.010 1.139 -1.171 0.378 RESID 36 (L): 2.048 0.732 1.216 0.957 0.513 0.304 RESID 37 (E): 0.063 0.108 ----- 0.830 0.774 0.251 RESID 38 (N): -1.768 ----- 2.515 1.323 1.567 0.253 RESID 39 (H): -0.136 0.857 0.251 0.653 3.175 0.164 RESID 40 (C): -1.703 -0.608 1.758 3.559 1.565 -0.461 RESID 41 (A): 4.040 0.389 -0.054 0.061 0.543 0.370 RESID 42 (G): 0.816 ----- -1.027 0.396 ----- 0.220 RESID 43 (A): 2.673 -0.182 0.449 0.714 -0.063 0.048 DATA CS_STAT_INFO N RMS: 3.503 ppm Count: 38 Average Difference: -1.406 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 42 Average Difference: -0.101 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 39 Average Difference: -0.681 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 42 Average Difference: -0.666 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 40 Average Difference: -0.334 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 38 Average Difference: -0.144 +/- 0.314 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.694 0.343 RESID 2 (P): CA 63.812 63.812 62.812 1.000 RESID 2 (P): CB 32.090 32.090 32.147 -0.057 RESID 3 (N): N 119.754 119.754 123.107 -3.353 RESID 3 (N): HA 4.835 4.835 4.496 0.339 RESID 3 (N): C 175.190 175.190 175.231 -0.041 RESID 3 (N): CA 53.478 53.478 55.360 -1.882 RESID 3 (N): CB 38.721 38.721 38.983 -0.262 RESID 3 (N): H 8.491 8.491 8.807 -0.316 RESID 4 (A): N 126.271 126.271 120.364 5.907 RESID 4 (A): HA 4.413 4.413 4.367 0.046 RESID 4 (A): C 177.622 177.622 176.263 1.359 RESID 4 (A): CA 53.063 53.063 52.324 0.739 RESID 4 (A): CB 19.491 19.491 19.235 0.256 RESID 4 (A): H 8.131 8.131 8.062 0.069 RESID 5 (Q): N 121.271 121.271 118.719 2.552 RESID 5 (Q): HA 4.442 4.442 4.418 0.024 RESID 5 (Q): C 175.901 175.901 174.781 1.120 RESID 5 (Q): CA 56.008 56.008 54.570 1.438 RESID 5 (Q): CB 29.400 29.400 30.328 -0.928 RESID 5 (Q): H 8.409 8.409 7.927 0.482 RESID 6 (L): N 125.819 125.819 123.552 2.267 RESID 6 (L): HA 4.502 4.502 4.358 0.144 RESID 6 (L): C 177.094 177.094 176.686 0.408 RESID 6 (L): CA 55.454 55.454 54.707 0.747 RESID 6 (L): CB 42.451 42.451 42.063 0.388 RESID 6 (L): H 8.335 8.335 8.528 -0.193 RESID 7 (I): N 124.628 124.628 125.796 -1.168 RESID 7 (I): HA 4.316 4.316 4.312 0.004 RESID 7 (I): C 176.133 176.133 175.406 0.727 RESID 7 (I): CA 60.985 60.985 59.618 1.367 RESID 7 (I): CB 38.890 38.890 36.468 2.422 RESID 7 (I): H 8.265 8.265 8.587 -0.322 RESID 8 (E): N 127.722 127.722 127.062 0.660 RESID 8 (E): HA 4.423 4.423 4.503 -0.080 RESID 8 (E): C 175.841 175.841 175.560 0.281 RESID 8 (E): CA 56.355 56.355 55.918 0.437 RESID 8 (E): CB 30.897 30.897 30.658 0.239 RESID 8 (E): H 8.578 8.578 8.654 -0.076 RESID 9 (D): N 126.139 126.139 125.124 1.015 RESID 9 (D): HA 5.007 5.007 4.809 0.198 RESID 9 (D): C 174.445 174.445 174.889 -0.444 RESID 9 (D): CA 52.343 52.343 52.058 0.285 RESID 9 (D): CB 41.626 41.626 40.980 0.646 RESID 9 (D): H 8.614 8.614 8.516 0.098 RESID 10 (P): HA 4.545 4.545 4.325 0.220 RESID 10 (P): C 177.478 177.478 176.803 0.675 RESID 10 (P): CA 63.727 63.727 62.841 0.886 RESID 10 (P): CB 32.335 32.335 32.360 -0.025 RESID 11 (L): N 122.716 122.716 125.179 -2.463 RESID 11 (L): HA 4.407 4.407 4.282 0.125 RESID 11 (L): C 177.629 177.629 176.132 1.497 RESID 11 (L): CA 55.695 55.695 54.995 0.701 RESID 11 (L): CB 42.089 42.089 41.570 0.519 RESID 11 (L): H 8.527 8.527 8.471 0.056 RESID 12 (D): N 122.287 122.287 126.131 -3.844 RESID 12 (D): HA 4.737 4.737 4.810 -0.073 RESID 12 (D): C 175.781 175.781 174.898 0.883 RESID 12 (D): CA 54.416 54.416 53.097 1.319 RESID 12 (D): CB 37.776 37.776 43.471 -5.695 RESID 12 (D): H 8.234 8.234 8.229 0.005 RESID 13 (K): N 124.070 124.070 121.067 3.003 RESID 13 (K): HA 4.725 4.725 4.716 0.009 RESID 13 (K): CA 54.438 54.438 54.205 0.234 RESID 13 (K): CB 32.969 32.969 33.646 -0.677 RESID 13 (K): H 8.047 8.047 8.288 -0.241 RESID 14 (P): HA 4.586 4.586 4.612 -0.026 RESID 14 (P): C 177.107 177.107 175.476 1.631 RESID 14 (P): CA 63.234 63.234 62.734 0.500 RESID 14 (P): CB 32.236 32.236 32.335 -0.099 RESID 15 (I): N 124.090 124.090 122.917 1.173 RESID 15 (I): HA 4.182 4.182 4.346 -0.164 RESID 15 (I): C 176.174 176.174 175.268 0.906 RESID 15 (I): CA 61.576 61.576 60.784 0.792 RESID 15 (I): CB 38.962 38.962 40.176 -1.214 RESID 15 (I): H 8.387 8.387 8.399 -0.012 RESID 16 (Q): N 125.963 125.963 126.426 -0.463 RESID 16 (Q): HA 4.563 4.563 4.771 -0.208 RESID 16 (Q): C 174.963 174.963 174.421 0.542 RESID 16 (Q): CA 55.581 55.581 54.961 0.620 RESID 16 (Q): CB 30.726 30.726 29.648 1.078 RESID 16 (Q): H 8.427 8.427 8.796 -0.369 RESID 17 (Y): N 122.442 122.442 122.975 -0.533 RESID 17 (Y): HA 5.175 5.175 5.542 -0.367 RESID 17 (Y): C 175.592 175.592 175.280 0.312 RESID 17 (Y): CA 57.170 57.170 57.333 -0.163 RESID 17 (Y): CB 39.027 39.027 42.204 -3.177 RESID 17 (Y): H 8.367 8.367 8.618 -0.251 RESID 18 (R): N 123.380 123.380 122.411 0.969 RESID 18 (R): HA 4.738 4.738 4.862 -0.124 RESID 18 (R): C 174.935 174.935 174.473 0.462 RESID 18 (R): CA 55.207 55.207 54.569 0.638 RESID 18 (R): CB 33.548 33.548 33.449 0.099 RESID 18 (R): H 9.222 9.222 9.070 0.152 RESID 19 (V): N 124.734 124.734 119.562 5.172 RESID 19 (V): HA 4.306 4.306 4.758 -0.452 RESID 19 (V): C 176.354 176.354 175.632 0.722 RESID 19 (V): CA 62.035 62.035 60.316 1.719 RESID 19 (V): CB 32.971 32.971 32.445 0.526 RESID 19 (V): H 8.644 8.644 8.468 0.176 RESID 20 (C): N 132.149 132.149 127.470 4.679 RESID 20 (C): HA 4.316 4.316 4.372 -0.056 RESID 20 (C): C 177.863 177.863 175.976 1.887 RESID 20 (C): CA 60.555 60.555 59.905 0.650 RESID 20 (C): CB 30.645 30.645 27.526 3.119 RESID 20 (C): H 8.741 8.741 8.785 -0.044 RESID 21 (E): N 133.421 133.421 128.310 5.111 RESID 21 (E): HA 4.265 4.265 4.029 0.236 RESID 21 (E): C 176.735 176.735 177.416 -0.681 RESID 21 (E): CA 59.015 59.015 59.367 -0.352 RESID 21 (E): CB 29.758 29.758 29.497 0.261 RESID 21 (E): H 9.511 9.511 9.033 0.478 RESID 22 (K): N 123.412 123.412 117.958 5.454 RESID 22 (K): HA 4.544 4.544 4.251 0.293 RESID 22 (K): C 177.684 177.684 177.285 0.399 RESID 22 (K): CA 58.019 58.019 57.757 0.262 RESID 22 (K): CB 33.842 33.842 32.780 1.062 RESID 22 (K): H 9.432 9.432 8.563 0.869 RESID 23 (C): N 118.355 118.355 115.791 2.564 RESID 23 (C): HA 5.149 5.149 4.669 0.480 RESID 23 (C): C 177.120 177.120 175.869 1.251 RESID 23 (C): CA 58.703 58.703 58.799 -0.096 RESID 23 (C): CB 33.201 33.201 29.282 3.919 RESID 23 (C): H 8.299 8.299 7.751 0.548 RESID 24 (G): N 115.011 115.011 109.286 5.725 RESID 24 (G): C 173.769 173.769 173.555 0.214 RESID 24 (G): CA 46.499 46.499 45.421 1.078 RESID 24 (G): H 8.187 8.187 8.641 -0.454 RESID 25 (K): N 125.262 125.262 121.777 3.485 RESID 25 (K): HA 4.741 4.741 4.817 -0.076 RESID 25 (K): C 174.609 174.609 174.351 0.258 RESID 25 (K): CA 56.281 56.281 52.339 3.942 RESID 25 (K): CB 33.294 33.294 33.145 0.148 RESID 25 (K): H 8.354 8.354 7.601 0.753 RESID 26 (P): HA 4.805 4.805 4.661 0.144 RESID 26 (P): C 176.638 176.638 176.100 0.538 RESID 26 (P): CA 62.515 62.515 62.609 -0.094 RESID 26 (P): CB 31.705 31.705 31.684 0.021 RESID 27 (L): N 127.332 127.332 121.335 5.997 RESID 27 (L): HA 4.711 4.711 4.690 0.021 RESID 27 (L): C 175.924 175.924 175.171 0.753 RESID 27 (L): CA 53.193 53.193 52.661 0.532 RESID 27 (L): CB 45.217 45.217 44.327 0.890 RESID 27 (L): H 8.974 8.974 8.753 0.221 RESID 28 (A): N 126.497 126.497 122.866 3.631 RESID 28 (A): HA 4.567 4.567 3.720 0.847 RESID 28 (A): C 179.666 179.666 179.277 0.389 RESID 28 (A): CA 52.205 52.205 50.689 1.516 RESID 28 (A): CB 18.852 18.852 19.008 -0.156 RESID 28 (A): H 8.672 8.672 7.913 0.759 RESID 29 (L): N 123.895 123.895 119.842 4.053 RESID 29 (L): HA 4.115 4.115 3.969 0.146 RESID 29 (L): C 179.332 179.332 178.734 0.598 RESID 29 (L): CA 58.118 58.118 57.842 0.276 RESID 29 (L): CB 41.711 41.711 41.241 0.470 RESID 29 (L): H 8.526 8.526 8.326 0.200 RESID 30 (T): N 107.587 107.587 114.181 -6.594 RESID 30 (T): HA 4.342 4.342 4.119 0.223 RESID 30 (T): C 174.990 174.990 174.955 0.035 RESID 30 (T): CA 62.629 62.629 65.006 -2.377 RESID 30 (T): CB 69.141 69.141 68.666 0.475 RESID 30 (T): H 7.656 7.656 8.102 -0.446 RESID 31 (A): N 126.319 126.319 122.699 3.620 RESID 31 (A): HA 4.406 4.406 4.829 -0.423 RESID 31 (A): C 178.620 178.620 177.376 1.244 RESID 31 (A): CA 52.191 52.191 51.450 0.741 RESID 31 (A): CB 21.300 21.300 19.280 2.020 RESID 31 (A): H 8.144 8.144 7.737 0.407 RESID 32 (I): N 122.332 122.332 120.908 1.424 RESID 32 (I): HA 3.999 3.999 3.744 0.255 RESID 32 (I): C 176.477 176.477 176.521 -0.044 RESID 32 (I): CA 65.127 65.127 64.625 0.502 RESID 32 (I): CB 36.373 36.373 37.847 -1.474 RESID 32 (I): H 7.526 7.526 7.318 0.208 RESID 33 (V): N 123.628 123.628 115.855 7.773 RESID 33 (V): HA 3.850 3.850 3.667 0.183 RESID 33 (V): C 178.366 178.366 177.507 0.859 RESID 33 (V): CA 67.418 67.418 65.842 1.576 RESID 33 (V): CB 31.287 31.287 31.044 0.243 RESID 33 (V): H 8.295 8.295 8.044 0.251 RESID 34 (D): N 121.374 121.374 121.105 0.269 RESID 34 (D): HA 4.558 4.558 4.208 0.350 RESID 34 (D): CA 57.287 57.287 58.238 -0.951 RESID 34 (D): CB 42.336 42.336 40.534 1.802 RESID 34 (D): H 8.414 8.414 8.161 0.253 RESID 35 (H): N 119.960 119.960 120.897 -0.937 RESID 35 (H): HA 4.309 4.309 4.526 -0.217 RESID 35 (H): C 177.297 177.297 177.718 -0.421 RESID 35 (H): CA 60.584 60.584 59.012 1.572 RESID 35 (H): CB 28.911 28.911 30.091 -1.180 RESID 35 (H): H 8.398 8.398 8.114 0.284 RESID 36 (L): N 121.821 121.821 118.811 3.010 RESID 36 (L): HA 4.115 4.115 3.462 0.653 RESID 36 (L): C 179.898 179.898 177.724 2.174 RESID 36 (L): CA 58.118 58.118 57.589 0.529 RESID 36 (L): CB 42.456 42.456 41.983 0.473 RESID 36 (L): H 8.743 8.743 8.423 0.320 RESID 37 (E): N 119.779 119.779 116.946 2.833 RESID 37 (E): HA 4.190 4.190 4.139 0.051 RESID 37 (E): CA 59.098 59.098 58.342 0.756 RESID 37 (E): CB 30.607 30.607 30.210 0.397 RESID 37 (E): H 8.426 8.426 8.146 0.280 RESID 38 (N): N 113.867 113.867 114.950 -1.083 RESID 38 (N): C 176.831 176.831 175.281 1.550 RESID 38 (N): CA 54.069 54.069 52.775 1.294 RESID 38 (N): CB 41.374 41.374 38.800 2.574 RESID 38 (N): H 7.858 7.858 7.668 0.190 RESID 39 (H): N 118.394 118.394 118.632 -0.238 RESID 39 (H): HA 4.979 4.979 4.528 0.451 RESID 39 (H): C 174.198 174.198 174.518 -0.320 RESID 39 (H): CA 56.296 56.296 54.593 1.703 RESID 39 (H): CB 32.367 32.367 30.960 1.407 RESID 39 (H): H 8.094 8.094 7.953 0.141 RESID 40 (C): N 124.402 124.402 120.444 3.958 RESID 40 (C): HA 3.854 3.854 4.449 -0.595 RESID 40 (C): C 176.038 176.038 173.975 2.063 RESID 40 (C): CA 61.530 61.530 58.569 2.961 RESID 40 (C): CB 29.552 29.552 26.333 3.219 RESID 40 (C): H 8.012 8.012 8.340 -0.328 RESID 41 (A): N 132.216 132.216 127.857 4.359 RESID 41 (A): HA 4.521 4.521 4.161 0.360 RESID 41 (A): C 178.363 178.363 177.690 0.673 RESID 41 (A): CA 53.010 53.010 52.142 0.868 RESID 41 (A): CB 19.514 19.514 19.310 0.204 RESID 41 (A): H 8.825 8.825 8.222 0.603 RESID 42 (G): N 111.388 111.388 110.743 0.645 RESID 42 (G): C 173.234 173.234 174.386 -1.152 RESID 42 (G): CA 45.072 45.072 44.628 0.444 RESID 42 (G): H 8.879 8.879 8.613 0.266 RESID 43 (A): N 125.789 125.789 124.293 1.496 RESID 43 (A): HA 4.567 4.567 4.611 -0.044 RESID 43 (A): C 177.165 177.165 176.969 0.196 RESID 43 (A): CA 52.625 52.625 52.313 0.312 RESID 43 (A): CB 19.964 19.964 19.140 0.824 RESID 43 (A): H 8.200 8.200 7.885 0.315 N HA C CA CB H RESID 3 (N): -3.353 0.339 -0.041 -1.882 -0.262 -0.316 RESID 4 (A): 5.907 0.046 1.359 0.739 0.256 0.069 RESID 5 (Q): 2.552 0.024 1.120 1.438 -0.928 0.482 RESID 6 (L): 2.267 0.144 0.408 0.747 0.388 -0.193 RESID 7 (I): -1.168 0.004 0.727 1.367 2.422 -0.322 RESID 8 (E): 0.660 -0.080 0.281 0.437 0.239 -0.076 RESID 9 (D): 1.015 0.198 -0.444 0.285 0.646 0.098 RESID 10 (P): ----- 0.220 0.675 0.886 -0.025 ----- RESID 11 (L): -2.463 0.125 1.497 0.701 0.519 0.056 RESID 12 (D): -3.844 -0.073 0.883 1.319 -5.695 0.005 RESID 13 (K): 3.003 0.009 ----- 0.234 -0.677 -0.241 RESID 14 (P): ----- -0.026 1.631 0.500 -0.099 ----- RESID 15 (I): 1.173 -0.164 0.906 0.792 -1.214 -0.012 RESID 16 (Q): -0.463 -0.208 0.542 0.620 1.078 -0.369 RESID 17 (Y): -0.533 -0.367 0.312 -0.163 -3.177 -0.251 RESID 18 (R): 0.969 -0.124 0.462 0.638 0.099 0.152 RESID 19 (V): 5.172 -0.452 0.722 1.719 0.526 0.176 RESID 20 (C): 4.679 -0.056 1.887 0.650 3.119 -0.044 RESID 21 (E): 5.111 0.236 -0.681 -0.352 0.261 0.478 RESID 22 (K): 5.454 0.293 0.399 0.262 1.062 0.869 RESID 23 (C): 2.564 0.480 1.251 -0.096 3.919 0.548 RESID 24 (G): 5.725 ----- 0.214 1.078 ----- -0.454 RESID 25 (K): 3.485 -0.076 0.258 3.942 0.148 0.753 RESID 26 (P): ----- 0.144 0.538 -0.094 0.021 ----- RESID 27 (L): 5.997 0.021 0.753 0.532 0.890 0.221 RESID 28 (A): 3.631 0.847 0.389 1.516 -0.156 0.759 RESID 29 (L): 4.053 0.146 0.598 0.276 0.470 0.200 RESID 30 (T): -6.594 0.223 0.035 -2.377 0.475 -0.446 RESID 31 (A): 3.620 -0.423 1.244 0.741 2.020 0.407 RESID 32 (I): 1.424 0.255 -0.044 0.502 -1.474 0.208 RESID 33 (V): 7.773 0.183 0.859 1.576 0.243 0.251 RESID 34 (D): 0.269 0.350 ----- -0.951 1.802 0.253 RESID 35 (H): -0.937 -0.217 -0.421 1.572 -1.180 0.284 RESID 36 (L): 3.010 0.653 2.174 0.529 0.473 0.320 RESID 37 (E): 2.833 0.051 ----- 0.756 0.397 0.280 RESID 38 (N): -1.083 ----- 1.550 1.294 2.574 0.190 RESID 39 (H): -0.238 0.451 -0.320 1.703 1.407 0.141 RESID 40 (C): 3.958 -0.595 2.063 2.961 3.219 -0.328 RESID 41 (A): 4.359 0.360 0.673 0.868 0.204 0.603 RESID 42 (G): 0.645 ----- -1.152 0.444 ----- 0.266 RESID 43 (A): 1.496 -0.044 0.196 0.312 0.824 0.315 DATA CS_STAT_INFO N RMS: 3.593 ppm Count: 38 Average Difference: -1.898 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 42 Average Difference: -0.111 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 39 Average Difference: -0.611 +/- 0.738 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 42 Average Difference: -0.691 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 40 Average Difference: -0.369 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 38 Average Difference: -0.140 +/- 0.340 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.010 1.027 RESID 2 (P): CA 63.812 63.812 62.942 0.870 RESID 2 (P): CB 32.090 32.090 30.989 1.101 RESID 3 (N): N 119.754 119.754 120.227 -0.473 RESID 3 (N): HA 4.835 4.835 4.729 0.106 RESID 3 (N): C 175.190 175.190 174.480 0.710 RESID 3 (N): CA 53.478 53.478 53.137 0.341 RESID 3 (N): CB 38.721 38.721 39.461 -0.740 RESID 3 (N): H 8.491 8.491 8.884 -0.393 RESID 4 (A): N 126.271 126.271 122.773 3.498 RESID 4 (A): HA 4.413 4.413 4.450 -0.037 RESID 4 (A): C 177.622 177.622 175.860 1.762 RESID 4 (A): CA 53.063 53.063 51.770 1.293 RESID 4 (A): CB 19.491 19.491 20.803 -1.312 RESID 4 (A): H 8.131 8.131 7.627 0.504 RESID 5 (Q): N 121.271 121.271 119.944 1.327 RESID 5 (Q): HA 4.442 4.442 4.480 -0.038 RESID 5 (Q): C 175.901 175.901 175.362 0.539 RESID 5 (Q): CA 56.008 56.008 55.018 0.990 RESID 5 (Q): CB 29.400 29.400 28.976 0.424 RESID 5 (Q): H 8.409 8.409 8.408 0.001 RESID 6 (L): N 125.819 125.819 123.996 1.823 RESID 6 (L): HA 4.502 4.502 4.340 0.162 RESID 6 (L): C 177.094 177.094 177.491 -0.397 RESID 6 (L): CA 55.454 55.454 54.751 0.703 RESID 6 (L): CB 42.451 42.451 42.345 0.106 RESID 6 (L): H 8.335 8.335 8.451 -0.116 RESID 7 (I): N 124.628 124.628 120.350 4.278 RESID 7 (I): HA 4.316 4.316 4.251 0.065 RESID 7 (I): C 176.133 176.133 175.959 0.174 RESID 7 (I): CA 60.985 60.985 60.048 0.937 RESID 7 (I): CB 38.890 38.890 38.729 0.161 RESID 7 (I): H 8.265 8.265 8.031 0.234 RESID 8 (E): N 127.722 127.722 121.966 5.756 RESID 8 (E): HA 4.423 4.423 4.199 0.224 RESID 8 (E): C 175.841 175.841 175.749 0.092 RESID 8 (E): CA 56.355 56.355 56.628 -0.273 RESID 8 (E): CB 30.897 30.897 29.916 0.981 RESID 8 (E): H 8.578 8.578 8.380 0.198 RESID 9 (D): N 126.139 126.139 124.340 1.799 RESID 9 (D): HA 5.007 5.007 4.472 0.535 RESID 9 (D): C 174.445 174.445 174.960 -0.515 RESID 9 (D): CA 52.343 52.343 53.539 -1.196 RESID 9 (D): CB 41.626 41.626 41.477 0.149 RESID 9 (D): H 8.614 8.614 8.472 0.142 RESID 10 (P): HA 4.545 4.545 4.473 0.072 RESID 10 (P): C 177.478 177.478 176.030 1.448 RESID 10 (P): CA 63.727 63.727 62.739 0.988 RESID 10 (P): CB 32.335 32.335 32.436 -0.101 RESID 11 (L): N 122.716 122.716 125.183 -2.467 RESID 11 (L): HA 4.407 4.407 4.609 -0.202 RESID 11 (L): C 177.629 177.629 175.262 2.367 RESID 11 (L): CA 55.695 55.695 55.193 0.502 RESID 11 (L): CB 42.089 42.089 42.564 -0.475 RESID 11 (L): H 8.527 8.527 8.406 0.121 RESID 12 (D): N 122.287 122.287 124.315 -2.028 RESID 12 (D): HA 4.737 4.737 4.842 -0.105 RESID 12 (D): C 175.781 175.781 174.400 1.381 RESID 12 (D): CA 54.416 54.416 53.712 0.703 RESID 12 (D): CB 37.776 37.776 43.142 -5.366 RESID 12 (D): H 8.234 8.234 8.203 0.031 RESID 13 (K): N 124.070 124.070 121.114 2.956 RESID 13 (K): HA 4.725 4.725 4.673 0.052 RESID 13 (K): CA 54.438 54.438 54.466 -0.028 RESID 13 (K): CB 32.969 32.969 34.060 -1.091 RESID 13 (K): H 8.047 8.047 8.204 -0.157 RESID 14 (P): HA 4.586 4.586 4.418 0.168 RESID 14 (P): C 177.107 177.107 175.908 1.199 RESID 14 (P): CA 63.234 63.234 62.901 0.333 RESID 14 (P): CB 32.236 32.236 32.015 0.221 RESID 15 (I): N 124.090 124.090 124.226 -0.136 RESID 15 (I): HA 4.182 4.182 4.067 0.115 RESID 15 (I): C 176.174 176.174 175.233 0.941 RESID 15 (I): CA 61.576 61.576 60.045 1.531 RESID 15 (I): CB 38.962 38.962 38.895 0.067 RESID 15 (I): H 8.387 8.387 8.160 0.227 RESID 16 (Q): N 125.963 125.963 124.647 1.316 RESID 16 (Q): HA 4.563 4.563 4.163 0.400 RESID 16 (Q): C 174.963 174.963 174.542 0.421 RESID 16 (Q): CA 55.581 55.581 54.779 0.803 RESID 16 (Q): CB 30.726 30.726 29.582 1.144 RESID 16 (Q): H 8.427 8.427 8.404 0.023 RESID 17 (Y): N 122.442 122.442 120.389 2.053 RESID 17 (Y): HA 5.175 5.175 5.021 0.154 RESID 17 (Y): C 175.592 175.592 176.050 -0.458 RESID 17 (Y): CA 57.170 57.170 56.730 0.440 RESID 17 (Y): CB 39.027 39.027 39.989 -0.961 RESID 17 (Y): H 8.367 8.367 8.295 0.072 RESID 18 (R): N 123.380 123.380 123.509 -0.129 RESID 18 (R): HA 4.738 4.738 4.816 -0.078 RESID 18 (R): C 174.935 174.935 175.222 -0.287 RESID 18 (R): CA 55.207 55.207 54.446 0.761 RESID 18 (R): CB 33.548 33.548 32.555 0.993 RESID 18 (R): H 9.222 9.222 9.248 -0.026 RESID 19 (V): N 124.734 124.734 120.465 4.269 RESID 19 (V): HA 4.306 4.306 4.440 -0.134 RESID 19 (V): C 176.354 176.354 176.069 0.285 RESID 19 (V): CA 62.035 62.035 60.460 1.575 RESID 19 (V): CB 32.971 32.971 31.572 1.399 RESID 19 (V): H 8.644 8.644 8.416 0.228 RESID 20 (C): N 132.149 132.149 127.779 4.370 RESID 20 (C): HA 4.316 4.316 4.368 -0.052 RESID 20 (C): C 177.863 177.863 176.062 1.801 RESID 20 (C): CA 60.555 60.555 59.511 1.044 RESID 20 (C): CB 30.645 30.645 27.504 3.141 RESID 20 (C): H 8.741 8.741 8.925 -0.184 RESID 21 (E): N 133.421 133.421 127.836 5.585 RESID 21 (E): HA 4.265 4.265 4.027 0.238 RESID 21 (E): C 176.735 176.735 177.468 -0.733 RESID 21 (E): CA 59.015 59.015 58.876 0.139 RESID 21 (E): CB 29.758 29.758 29.581 0.177 RESID 21 (E): H 9.511 9.511 9.067 0.444 RESID 22 (K): N 123.412 123.412 118.892 4.520 RESID 22 (K): HA 4.544 4.544 4.315 0.229 RESID 22 (K): C 177.684 177.684 177.372 0.312 RESID 22 (K): CA 58.019 58.019 57.636 0.383 RESID 22 (K): CB 33.842 33.842 33.102 0.740 RESID 22 (K): H 9.432 9.432 8.037 1.395 RESID 23 (C): N 118.355 118.355 116.977 1.378 RESID 23 (C): HA 5.149 5.149 4.645 0.504 RESID 23 (C): C 177.120 177.120 174.933 2.187 RESID 23 (C): CA 58.703 58.703 59.581 -0.878 RESID 23 (C): CB 33.201 33.201 29.160 4.041 RESID 23 (C): H 8.299 8.299 7.753 0.546 RESID 24 (G): N 115.011 115.011 108.554 6.457 RESID 24 (G): C 173.769 173.769 173.772 -0.003 RESID 24 (G): CA 46.499 46.499 45.910 0.589 RESID 24 (G): H 8.187 8.187 8.542 -0.355 RESID 25 (K): N 125.262 125.262 119.633 5.629 RESID 25 (K): HA 4.741 4.741 4.795 -0.054 RESID 25 (K): C 174.609 174.609 173.991 0.618 RESID 25 (K): CA 56.281 56.281 52.358 3.923 RESID 25 (K): CB 33.294 33.294 33.575 -0.281 RESID 25 (K): H 8.354 8.354 7.567 0.787 RESID 26 (P): HA 4.805 4.805 4.707 0.098 RESID 26 (P): C 176.638 176.638 175.891 0.747 RESID 26 (P): CA 62.515 62.515 62.993 -0.478 RESID 26 (P): CB 31.705 31.705 31.578 0.127 RESID 27 (L): N 127.332 127.332 127.535 -0.203 RESID 27 (L): HA 4.711 4.711 4.606 0.105 RESID 27 (L): C 175.924 175.924 176.206 -0.282 RESID 27 (L): CA 53.193 53.193 53.149 0.044 RESID 27 (L): CB 45.217 45.217 43.809 1.408 RESID 27 (L): H 8.974 8.974 8.967 0.007 RESID 28 (A): N 126.497 126.497 128.184 -1.687 RESID 28 (A): HA 4.567 4.567 4.765 -0.198 RESID 28 (A): C 179.666 179.666 178.668 0.998 RESID 28 (A): CA 52.205 52.205 51.278 0.927 RESID 28 (A): CB 18.852 18.852 19.873 -1.021 RESID 28 (A): H 8.672 8.672 8.702 -0.030 RESID 29 (L): N 123.895 123.895 121.361 2.534 RESID 29 (L): HA 4.115 4.115 3.968 0.147 RESID 29 (L): C 179.332 179.332 178.371 0.961 RESID 29 (L): CA 58.118 58.118 57.508 0.610 RESID 29 (L): CB 41.711 41.711 41.517 0.194 RESID 29 (L): H 8.526 8.526 8.586 -0.060 RESID 30 (T): N 107.587 107.587 111.696 -4.109 RESID 30 (T): HA 4.342 4.342 4.241 0.101 RESID 30 (T): C 174.990 174.990 175.398 -0.408 RESID 30 (T): CA 62.629 62.629 64.848 -2.219 RESID 30 (T): CB 69.141 69.141 68.861 0.280 RESID 30 (T): H 7.656 7.656 7.891 -0.235 RESID 31 (A): N 126.319 126.319 124.221 2.098 RESID 31 (A): HA 4.406 4.406 4.659 -0.253 RESID 31 (A): C 178.620 178.620 178.710 -0.090 RESID 31 (A): CA 52.191 52.191 53.051 -0.860 RESID 31 (A): CB 21.300 21.300 18.696 2.604 RESID 31 (A): H 8.144 8.144 7.591 0.553 RESID 32 (I): N 122.332 122.332 120.942 1.390 RESID 32 (I): HA 3.999 3.999 3.692 0.307 RESID 32 (I): C 176.477 176.477 176.954 -0.477 RESID 32 (I): CA 65.127 65.127 63.787 1.340 RESID 32 (I): CB 36.373 36.373 38.127 -1.754 RESID 32 (I): H 7.526 7.526 7.892 -0.366 RESID 33 (V): N 123.628 123.628 119.463 4.165 RESID 33 (V): HA 3.850 3.850 3.507 0.343 RESID 33 (V): C 178.366 178.366 176.970 1.396 RESID 33 (V): CA 67.418 67.418 66.407 1.011 RESID 33 (V): CB 31.287 31.287 31.466 -0.179 RESID 33 (V): H 8.295 8.295 7.783 0.512 RESID 34 (D): N 121.374 121.374 119.948 1.426 RESID 34 (D): HA 4.558 4.558 4.221 0.337 RESID 34 (D): CA 57.287 57.287 58.063 -0.776 RESID 34 (D): CB 42.336 42.336 40.620 1.716 RESID 34 (D): H 8.414 8.414 8.379 0.035 RESID 35 (H): N 119.960 119.960 120.835 -0.875 RESID 35 (H): HA 4.309 4.309 4.363 -0.054 RESID 35 (H): C 177.297 177.297 177.691 -0.394 RESID 35 (H): CA 60.584 60.584 59.261 1.323 RESID 35 (H): CB 28.911 28.911 30.078 -1.167 RESID 35 (H): H 8.398 8.398 8.163 0.235 RESID 36 (L): N 121.821 121.821 118.805 3.016 RESID 36 (L): HA 4.115 4.115 3.485 0.630 RESID 36 (L): C 179.898 179.898 177.805 2.093 RESID 36 (L): CA 58.118 58.118 57.425 0.693 RESID 36 (L): CB 42.456 42.456 41.962 0.493 RESID 36 (L): H 8.743 8.743 8.411 0.332 RESID 37 (E): N 119.779 119.779 117.307 2.472 RESID 37 (E): HA 4.190 4.190 4.092 0.098 RESID 37 (E): CA 59.098 59.098 58.346 0.751 RESID 37 (E): CB 30.607 30.607 30.103 0.504 RESID 37 (E): H 8.426 8.426 7.879 0.547 RESID 38 (N): N 113.867 113.867 115.578 -1.711 RESID 38 (N): C 176.831 176.831 175.779 1.052 RESID 38 (N): CA 54.069 54.069 53.292 0.777 RESID 38 (N): CB 41.374 41.374 39.714 1.660 RESID 38 (N): H 7.858 7.858 7.789 0.069 RESID 39 (H): N 118.394 118.394 118.628 -0.234 RESID 39 (H): HA 4.979 4.979 4.386 0.593 RESID 39 (H): C 174.198 174.198 175.645 -1.447 RESID 39 (H): CA 56.296 56.296 55.360 0.936 RESID 39 (H): CB 32.367 32.367 30.366 2.001 RESID 39 (H): H 8.094 8.094 7.914 0.180 RESID 40 (C): N 124.402 124.402 119.536 4.866 RESID 40 (C): HA 3.854 3.854 4.331 -0.477 RESID 40 (C): C 176.038 176.038 175.020 1.018 RESID 40 (C): CA 61.530 61.530 58.767 2.763 RESID 40 (C): CB 29.552 29.552 28.004 1.548 RESID 40 (C): H 8.012 8.012 8.574 -0.562 RESID 41 (A): N 132.216 132.216 128.618 3.598 RESID 41 (A): HA 4.521 4.521 4.137 0.384 RESID 41 (A): C 178.363 178.363 178.123 0.240 RESID 41 (A): CA 53.010 53.010 53.142 -0.132 RESID 41 (A): CB 19.514 19.514 19.446 0.068 RESID 41 (A): H 8.825 8.825 8.395 0.430 RESID 42 (G): N 111.388 111.388 107.287 4.101 RESID 42 (G): C 173.234 173.234 173.640 -0.406 RESID 42 (G): CA 45.072 45.072 44.729 0.343 RESID 42 (G): H 8.879 8.879 8.681 0.198 RESID 43 (A): N 125.789 125.789 122.823 2.966 RESID 43 (A): HA 4.567 4.567 4.498 0.069 RESID 43 (A): C 177.165 177.165 176.066 1.099 RESID 43 (A): CA 52.625 52.625 51.824 0.801 RESID 43 (A): CB 19.964 19.964 18.266 1.698 RESID 43 (A): H 8.200 8.200 8.125 0.075 N HA C CA CB H RESID 3 (N): -0.473 0.106 0.710 0.341 -0.740 -0.393 RESID 4 (A): 3.498 -0.037 1.762 1.293 -1.312 0.504 RESID 5 (Q): 1.327 -0.038 0.539 0.990 0.424 0.001 RESID 6 (L): 1.823 0.162 -0.397 0.703 0.106 -0.116 RESID 7 (I): 4.278 0.065 0.174 0.937 0.161 0.234 RESID 8 (E): 5.756 0.224 0.092 -0.273 0.981 0.198 RESID 9 (D): 1.799 0.535 -0.515 -1.196 0.149 0.142 RESID 10 (P): ----- 0.072 1.448 0.988 -0.101 ----- RESID 11 (L): -2.467 -0.202 2.367 0.502 -0.475 0.121 RESID 12 (D): -2.028 -0.105 1.381 0.703 -5.366 0.031 RESID 13 (K): 2.956 0.052 ----- -0.028 -1.091 -0.157 RESID 14 (P): ----- 0.168 1.199 0.333 0.221 ----- RESID 15 (I): -0.136 0.115 0.941 1.531 0.067 0.227 RESID 16 (Q): 1.316 0.400 0.421 0.803 1.144 0.023 RESID 17 (Y): 2.053 0.154 -0.458 0.440 -0.961 0.072 RESID 18 (R): -0.129 -0.078 -0.287 0.761 0.993 -0.026 RESID 19 (V): 4.269 -0.134 0.285 1.575 1.399 0.228 RESID 20 (C): 4.370 -0.052 1.801 1.044 3.141 -0.184 RESID 21 (E): 5.585 0.238 -0.733 0.139 0.177 0.444 RESID 22 (K): 4.520 0.229 0.312 0.383 0.740 1.395 RESID 23 (C): 1.378 0.504 2.187 -0.878 4.041 0.546 RESID 24 (G): 6.457 ----- -0.003 0.589 ----- -0.355 RESID 25 (K): 5.629 -0.054 0.618 3.923 -0.281 0.787 RESID 26 (P): ----- 0.098 0.747 -0.478 0.127 ----- RESID 27 (L): -0.203 0.105 -0.282 0.044 1.408 0.007 RESID 28 (A): -1.687 -0.198 0.998 0.927 -1.021 -0.030 RESID 29 (L): 2.534 0.147 0.961 0.610 0.194 -0.060 RESID 30 (T): -4.109 0.101 -0.408 -2.219 0.280 -0.235 RESID 31 (A): 2.098 -0.253 -0.090 -0.860 2.604 0.553 RESID 32 (I): 1.390 0.307 -0.477 1.340 -1.754 -0.366 RESID 33 (V): 4.165 0.343 1.396 1.011 -0.179 0.512 RESID 34 (D): 1.426 0.337 ----- -0.776 1.716 0.035 RESID 35 (H): -0.875 -0.054 -0.394 1.323 -1.167 0.235 RESID 36 (L): 3.016 0.630 2.093 0.693 0.493 0.332 RESID 37 (E): 2.472 0.098 ----- 0.751 0.504 0.547 RESID 38 (N): -1.711 ----- 1.052 0.777 1.660 0.069 RESID 39 (H): -0.234 0.593 -1.447 0.936 2.001 0.180 RESID 40 (C): 4.866 -0.477 1.018 2.763 1.548 -0.562 RESID 41 (A): 3.598 0.384 0.240 -0.132 0.068 0.430 RESID 42 (G): 4.101 ----- -0.406 0.343 ----- 0.198 RESID 43 (A): 2.966 0.069 1.099 0.801 1.698 0.075 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 38 Average Difference: -1.989 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 42 Average Difference: -0.150 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 39 Average Difference: -0.538 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 42 Average Difference: -0.579 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 40 Average Difference: -0.367 +/- 1.532 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 38 Average Difference: -0.149 +/- 0.363 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.617 0.420 RESID 2 (P): CA 63.812 63.812 63.999 -0.187 RESID 2 (P): CB 32.090 32.090 32.162 -0.072 RESID 3 (N): N 119.754 119.754 116.894 2.860 RESID 3 (N): HA 4.835 4.835 4.782 0.053 RESID 3 (N): C 175.190 175.190 173.724 1.466 RESID 3 (N): CA 53.478 53.478 52.260 1.218 RESID 3 (N): CB 38.721 38.721 39.361 -0.640 RESID 3 (N): H 8.491 8.491 8.211 0.280 RESID 4 (A): N 126.271 126.271 126.772 -0.501 RESID 4 (A): HA 4.413 4.413 4.641 -0.228 RESID 4 (A): C 177.622 177.622 176.585 1.037 RESID 4 (A): CA 53.063 53.063 51.503 1.560 RESID 4 (A): CB 19.491 19.491 21.517 -2.026 RESID 4 (A): H 8.131 8.131 8.297 -0.166 RESID 5 (Q): N 121.271 121.271 120.596 0.675 RESID 5 (Q): HA 4.442 4.442 4.313 0.129 RESID 5 (Q): C 175.901 175.901 175.507 0.394 RESID 5 (Q): CA 56.008 56.008 55.297 0.711 RESID 5 (Q): CB 29.400 29.400 29.339 0.061 RESID 5 (Q): H 8.409 8.409 8.285 0.124 RESID 6 (L): N 125.819 125.819 122.719 3.100 RESID 6 (L): HA 4.502 4.502 4.359 0.143 RESID 6 (L): C 177.094 177.094 176.709 0.385 RESID 6 (L): CA 55.454 55.454 54.995 0.459 RESID 6 (L): CB 42.451 42.451 42.556 -0.105 RESID 6 (L): H 8.335 8.335 8.392 -0.057 RESID 7 (I): N 124.628 124.628 126.966 -2.338 RESID 7 (I): HA 4.316 4.316 4.081 0.235 RESID 7 (I): C 176.133 176.133 176.055 0.078 RESID 7 (I): CA 60.985 60.985 61.062 -0.077 RESID 7 (I): CB 38.890 38.890 36.366 2.524 RESID 7 (I): H 8.265 8.265 8.287 -0.022 RESID 8 (E): N 127.722 127.722 127.365 0.357 RESID 8 (E): HA 4.423 4.423 4.357 0.066 RESID 8 (E): C 175.841 175.841 175.763 0.078 RESID 8 (E): CA 56.355 56.355 56.268 0.087 RESID 8 (E): CB 30.897 30.897 30.573 0.324 RESID 8 (E): H 8.578 8.578 8.390 0.188 RESID 9 (D): N 126.139 126.139 122.355 3.784 RESID 9 (D): HA 5.007 5.007 4.830 0.177 RESID 9 (D): C 174.445 174.445 174.452 -0.007 RESID 9 (D): CA 52.343 52.343 51.698 0.645 RESID 9 (D): CB 41.626 41.626 41.180 0.446 RESID 9 (D): H 8.614 8.614 8.392 0.222 RESID 10 (P): HA 4.545 4.545 4.261 0.284 RESID 10 (P): C 177.478 177.478 176.304 1.174 RESID 10 (P): CA 63.727 63.727 62.859 0.868 RESID 10 (P): CB 32.335 32.335 32.322 0.013 RESID 11 (L): N 122.716 122.716 125.865 -3.149 RESID 11 (L): HA 4.407 4.407 4.466 -0.059 RESID 11 (L): C 177.629 177.629 177.601 0.028 RESID 11 (L): CA 55.695 55.695 54.737 0.958 RESID 11 (L): CB 42.089 42.089 42.580 -0.491 RESID 11 (L): H 8.527 8.527 8.141 0.386 RESID 12 (D): N 122.287 122.287 124.848 -2.561 RESID 12 (D): HA 4.737 4.737 4.251 0.486 RESID 12 (D): C 175.781 175.781 175.683 0.098 RESID 12 (D): CA 54.416 54.416 56.285 -1.869 RESID 12 (D): CB 37.776 37.776 40.382 -2.606 RESID 12 (D): H 8.234 8.234 8.852 -0.618 RESID 13 (K): N 124.070 124.070 121.427 2.643 RESID 13 (K): HA 4.725 4.725 4.405 0.320 RESID 13 (K): CA 54.438 54.438 55.017 -0.580 RESID 13 (K): CB 32.969 32.969 32.819 0.150 RESID 13 (K): H 8.047 8.047 7.918 0.129 RESID 14 (P): HA 4.586 4.586 4.551 0.035 RESID 14 (P): C 177.107 177.107 175.451 1.656 RESID 14 (P): CA 63.234 63.234 62.462 0.772 RESID 14 (P): CB 32.236 32.236 32.243 -0.007 RESID 15 (I): N 124.090 124.090 124.612 -0.522 RESID 15 (I): HA 4.182 4.182 4.073 0.109 RESID 15 (I): C 176.174 176.174 174.986 1.188 RESID 15 (I): CA 61.576 61.576 60.197 1.379 RESID 15 (I): CB 38.962 38.962 38.602 0.360 RESID 15 (I): H 8.387 8.387 8.327 0.060 RESID 16 (Q): N 125.963 125.963 127.493 -1.530 RESID 16 (Q): HA 4.563 4.563 4.556 0.007 RESID 16 (Q): C 174.963 174.963 174.332 0.631 RESID 16 (Q): CA 55.581 55.581 54.437 1.144 RESID 16 (Q): CB 30.726 30.726 28.881 1.845 RESID 16 (Q): H 8.427 8.427 8.350 0.077 RESID 17 (Y): N 122.442 122.442 122.893 -0.451 RESID 17 (Y): HA 5.175 5.175 5.569 -0.394 RESID 17 (Y): C 175.592 175.592 175.720 -0.128 RESID 17 (Y): CA 57.170 57.170 56.726 0.444 RESID 17 (Y): CB 39.027 39.027 42.330 -3.303 RESID 17 (Y): H 8.367 8.367 8.384 -0.017 RESID 18 (R): N 123.380 123.380 119.612 3.768 RESID 18 (R): HA 4.738 4.738 4.786 -0.048 RESID 18 (R): C 174.935 174.935 174.132 0.803 RESID 18 (R): CA 55.207 55.207 55.073 0.134 RESID 18 (R): CB 33.548 33.548 33.320 0.228 RESID 18 (R): H 9.222 9.222 9.122 0.100 RESID 19 (V): N 124.734 124.734 119.097 5.637 RESID 19 (V): HA 4.306 4.306 4.947 -0.641 RESID 19 (V): C 176.354 176.354 175.629 0.725 RESID 19 (V): CA 62.035 62.035 60.580 1.455 RESID 19 (V): CB 32.971 32.971 32.888 0.083 RESID 19 (V): H 8.644 8.644 8.403 0.241 RESID 20 (C): N 132.149 132.149 124.176 7.973 RESID 20 (C): HA 4.316 4.316 4.601 -0.285 RESID 20 (C): C 177.863 177.863 176.357 1.506 RESID 20 (C): CA 60.555 60.555 59.033 1.522 RESID 20 (C): CB 30.645 30.645 28.847 1.798 RESID 20 (C): H 8.741 8.741 8.413 0.328 RESID 21 (E): N 133.421 133.421 126.518 6.903 RESID 21 (E): HA 4.265 4.265 4.161 0.104 RESID 21 (E): C 176.735 176.735 177.178 -0.443 RESID 21 (E): CA 59.015 59.015 59.167 -0.152 RESID 21 (E): CB 29.758 29.758 29.774 -0.016 RESID 21 (E): H 9.511 9.511 9.025 0.486 RESID 22 (K): N 123.412 123.412 117.910 5.502 RESID 22 (K): HA 4.544 4.544 4.274 0.270 RESID 22 (K): C 177.684 177.684 177.618 0.066 RESID 22 (K): CA 58.019 58.019 58.478 -0.459 RESID 22 (K): CB 33.842 33.842 33.086 0.756 RESID 22 (K): H 9.432 9.432 8.231 1.201 RESID 23 (C): N 118.355 118.355 115.283 3.072 RESID 23 (C): HA 5.149 5.149 5.371 -0.222 RESID 23 (C): C 177.120 177.120 176.530 0.590 RESID 23 (C): CA 58.703 58.703 58.693 0.010 RESID 23 (C): CB 33.201 33.201 28.852 4.349 RESID 23 (C): H 8.299 8.299 7.844 0.455 RESID 24 (G): N 115.011 115.011 107.372 7.639 RESID 24 (G): C 173.769 173.769 173.842 -0.073 RESID 24 (G): CA 46.499 46.499 45.545 0.954 RESID 24 (G): H 8.187 8.187 8.111 0.076 RESID 25 (K): N 125.262 125.262 123.002 2.260 RESID 25 (K): HA 4.741 4.741 4.324 0.417 RESID 25 (K): C 174.609 174.609 174.800 -0.191 RESID 25 (K): CA 56.281 56.281 55.128 1.153 RESID 25 (K): CB 33.294 33.294 32.049 1.245 RESID 25 (K): H 8.354 8.354 7.392 0.962 RESID 26 (P): HA 4.805 4.805 4.522 0.283 RESID 26 (P): C 176.638 176.638 176.061 0.577 RESID 26 (P): CA 62.515 62.515 62.660 -0.145 RESID 26 (P): CB 31.705 31.705 31.600 0.105 RESID 27 (L): N 127.332 127.332 125.052 2.280 RESID 27 (L): HA 4.711 4.711 4.609 0.102 RESID 27 (L): C 175.924 175.924 176.857 -0.933 RESID 27 (L): CA 53.193 53.193 53.103 0.090 RESID 27 (L): CB 45.217 45.217 43.986 1.231 RESID 27 (L): H 8.974 8.974 9.009 -0.035 RESID 28 (A): N 126.497 126.497 123.348 3.149 RESID 28 (A): HA 4.567 4.567 4.630 -0.063 RESID 28 (A): C 179.666 179.666 179.136 0.530 RESID 28 (A): CA 52.205 52.205 52.074 0.131 RESID 28 (A): CB 18.852 18.852 19.626 -0.774 RESID 28 (A): H 8.672 8.672 8.448 0.224 RESID 29 (L): N 123.895 123.895 124.841 -0.946 RESID 29 (L): HA 4.115 4.115 4.080 0.035 RESID 29 (L): C 179.332 179.332 178.920 0.412 RESID 29 (L): CA 58.118 58.118 58.332 -0.214 RESID 29 (L): CB 41.711 41.711 41.354 0.357 RESID 29 (L): H 8.526 8.526 8.628 -0.102 RESID 30 (T): N 107.587 107.587 111.257 -3.670 RESID 30 (T): HA 4.342 4.342 4.318 0.024 RESID 30 (T): C 174.990 174.990 175.257 -0.267 RESID 30 (T): CA 62.629 62.629 62.346 0.283 RESID 30 (T): CB 69.141 69.141 68.325 0.816 RESID 30 (T): H 7.656 7.656 8.234 -0.578 RESID 31 (A): N 126.319 126.319 124.532 1.787 RESID 31 (A): HA 4.406 4.406 4.567 -0.161 RESID 31 (A): C 178.620 178.620 177.550 1.070 RESID 31 (A): CA 52.191 52.191 52.566 -0.375 RESID 31 (A): CB 21.300 21.300 18.838 2.462 RESID 31 (A): H 8.144 8.144 8.172 -0.028 RESID 32 (I): N 122.332 122.332 119.910 2.422 RESID 32 (I): HA 3.999 3.999 3.783 0.216 RESID 32 (I): C 176.477 176.477 176.795 -0.318 RESID 32 (I): CA 65.127 65.127 63.582 1.545 RESID 32 (I): CB 36.373 36.373 37.849 -1.476 RESID 32 (I): H 7.526 7.526 7.471 0.055 RESID 33 (V): N 123.628 123.628 119.175 4.453 RESID 33 (V): HA 3.850 3.850 3.483 0.367 RESID 33 (V): C 178.366 178.366 177.673 0.693 RESID 33 (V): CA 67.418 67.418 66.694 0.725 RESID 33 (V): CB 31.287 31.287 31.366 -0.078 RESID 33 (V): H 8.295 8.295 7.519 0.776 RESID 34 (D): N 121.374 121.374 119.243 2.131 RESID 34 (D): HA 4.558 4.558 4.455 0.103 RESID 34 (D): CA 57.287 57.287 57.424 -0.137 RESID 34 (D): CB 42.336 42.336 40.599 1.736 RESID 34 (D): H 8.414 8.414 8.410 0.004 RESID 35 (H): N 119.960 119.960 120.475 -0.515 RESID 35 (H): HA 4.309 4.309 4.259 0.050 RESID 35 (H): C 177.297 177.297 177.358 -0.061 RESID 35 (H): CA 60.584 60.584 59.309 1.275 RESID 35 (H): CB 28.911 28.911 30.079 -1.168 RESID 35 (H): H 8.398 8.398 8.077 0.321 RESID 36 (L): N 121.821 121.821 118.534 3.287 RESID 36 (L): HA 4.115 4.115 3.319 0.796 RESID 36 (L): C 179.898 179.898 178.226 1.672 RESID 36 (L): CA 58.118 58.118 57.393 0.725 RESID 36 (L): CB 42.456 42.456 41.990 0.466 RESID 36 (L): H 8.743 8.743 8.298 0.445 RESID 37 (E): N 119.779 119.779 116.643 3.136 RESID 37 (E): HA 4.190 4.190 4.072 0.118 RESID 37 (E): CA 59.098 59.098 58.549 0.549 RESID 37 (E): CB 30.607 30.607 29.844 0.763 RESID 37 (E): H 8.426 8.426 7.956 0.470 RESID 38 (N): N 113.867 113.867 115.907 -2.040 RESID 38 (N): C 176.831 176.831 174.876 1.955 RESID 38 (N): CA 54.069 54.069 53.079 0.990 RESID 38 (N): CB 41.374 41.374 39.813 1.561 RESID 38 (N): H 7.858 7.858 7.796 0.062 RESID 39 (H): N 118.394 118.394 117.735 0.659 RESID 39 (H): HA 4.979 4.979 4.288 0.691 RESID 39 (H): C 174.198 174.198 174.323 -0.125 RESID 39 (H): CA 56.296 56.296 55.317 0.979 RESID 39 (H): CB 32.367 32.367 30.433 1.933 RESID 39 (H): H 8.094 8.094 8.027 0.067 RESID 40 (C): N 124.402 124.402 122.411 1.991 RESID 40 (C): HA 3.854 3.854 4.438 -0.584 RESID 40 (C): C 176.038 176.038 174.275 1.763 RESID 40 (C): CA 61.530 61.530 58.211 3.319 RESID 40 (C): CB 29.552 29.552 29.013 0.539 RESID 40 (C): H 8.012 8.012 8.575 -0.563 RESID 41 (A): N 132.216 132.216 127.704 4.512 RESID 41 (A): HA 4.521 4.521 4.188 0.333 RESID 41 (A): C 178.363 178.363 177.620 0.743 RESID 41 (A): CA 53.010 53.010 52.562 0.447 RESID 41 (A): CB 19.514 19.514 19.120 0.394 RESID 41 (A): H 8.825 8.825 8.291 0.534 RESID 42 (G): N 111.388 111.388 109.086 2.302 RESID 42 (G): C 173.234 173.234 173.651 -0.417 RESID 42 (G): CA 45.072 45.072 44.865 0.207 RESID 42 (G): H 8.879 8.879 8.662 0.217 RESID 43 (A): N 125.789 125.789 122.412 3.377 RESID 43 (A): HA 4.567 4.567 4.780 -0.213 RESID 43 (A): C 177.165 177.165 175.871 1.294 RESID 43 (A): CA 52.625 52.625 51.488 1.137 RESID 43 (A): CB 19.964 19.964 20.495 -0.531 RESID 43 (A): H 8.200 8.200 7.784 0.416 N HA C CA CB H RESID 3 (N): 2.860 0.053 1.466 1.218 -0.640 0.280 RESID 4 (A): -0.501 -0.228 1.037 1.560 -2.026 -0.166 RESID 5 (Q): 0.675 0.129 0.394 0.711 0.061 0.124 RESID 6 (L): 3.100 0.143 0.385 0.459 -0.105 -0.057 RESID 7 (I): -2.338 0.235 0.078 -0.077 2.524 -0.022 RESID 8 (E): 0.357 0.066 0.078 0.087 0.324 0.188 RESID 9 (D): 3.784 0.177 -0.007 0.645 0.446 0.222 RESID 10 (P): ----- 0.284 1.174 0.868 0.013 ----- RESID 11 (L): -3.149 -0.059 0.028 0.958 -0.491 0.386 RESID 12 (D): -2.561 0.486 0.098 -1.869 -2.606 -0.618 RESID 13 (K): 2.643 0.320 ----- -0.580 0.150 0.129 RESID 14 (P): ----- 0.035 1.656 0.772 -0.007 ----- RESID 15 (I): -0.522 0.109 1.188 1.379 0.360 0.060 RESID 16 (Q): -1.530 0.007 0.631 1.144 1.845 0.077 RESID 17 (Y): -0.451 -0.394 -0.128 0.444 -3.303 -0.017 RESID 18 (R): 3.768 -0.048 0.803 0.134 0.228 0.100 RESID 19 (V): 5.637 -0.641 0.725 1.455 0.083 0.241 RESID 20 (C): 7.973 -0.285 1.506 1.522 1.798 0.328 RESID 21 (E): 6.903 0.104 -0.443 -0.152 -0.016 0.486 RESID 22 (K): 5.502 0.270 0.066 -0.459 0.756 1.201 RESID 23 (C): 3.072 -0.222 0.590 0.010 4.349 0.455 RESID 24 (G): 7.639 ----- -0.073 0.954 ----- 0.076 RESID 25 (K): 2.260 0.417 -0.191 1.153 1.245 0.962 RESID 26 (P): ----- 0.283 0.577 -0.145 0.105 ----- RESID 27 (L): 2.280 0.102 -0.933 0.090 1.231 -0.035 RESID 28 (A): 3.149 -0.063 0.530 0.131 -0.774 0.224 RESID 29 (L): -0.946 0.035 0.412 -0.214 0.357 -0.102 RESID 30 (T): -3.670 0.024 -0.267 0.283 0.816 -0.578 RESID 31 (A): 1.787 -0.161 1.070 -0.375 2.462 -0.028 RESID 32 (I): 2.422 0.216 -0.318 1.545 -1.476 0.055 RESID 33 (V): 4.453 0.367 0.693 0.725 -0.078 0.776 RESID 34 (D): 2.131 0.103 ----- -0.137 1.736 0.004 RESID 35 (H): -0.515 0.050 -0.061 1.275 -1.168 0.321 RESID 36 (L): 3.287 0.796 1.672 0.725 0.466 0.445 RESID 37 (E): 3.136 0.118 ----- 0.549 0.763 0.470 RESID 38 (N): -2.040 ----- 1.955 0.990 1.561 0.062 RESID 39 (H): 0.659 0.691 -0.125 0.979 1.933 0.067 RESID 40 (C): 1.991 -0.584 1.763 3.319 0.539 -0.563 RESID 41 (A): 4.512 0.333 0.743 0.447 0.394 0.534 RESID 42 (G): 2.302 ----- -0.417 0.207 ----- 0.217 RESID 43 (A): 3.377 -0.213 1.294 1.137 -0.531 0.416 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 38 Average Difference: -1.933 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 42 Average Difference: -0.116 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 39 Average Difference: -0.515 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 42 Average Difference: -0.564 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 40 Average Difference: -0.331 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 38 Average Difference: -0.177 +/- 0.365 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.577 0.460 RESID 2 (P): CA 63.812 63.812 64.259 -0.447 RESID 2 (P): CB 32.090 32.090 32.337 -0.248 RESID 3 (N): N 119.754 119.754 115.403 4.351 RESID 3 (N): HA 4.835 4.835 4.715 0.120 RESID 3 (N): C 175.190 175.190 174.077 1.113 RESID 3 (N): CA 53.478 53.478 53.097 0.381 RESID 3 (N): CB 38.721 38.721 39.312 -0.591 RESID 3 (N): H 8.491 8.491 8.320 0.171 RESID 4 (A): N 126.271 126.271 121.524 4.747 RESID 4 (A): HA 4.413 4.413 4.432 -0.019 RESID 4 (A): C 177.622 177.622 175.064 2.558 RESID 4 (A): CA 53.063 53.063 51.837 1.226 RESID 4 (A): CB 19.491 19.491 20.584 -1.093 RESID 4 (A): H 8.131 8.131 7.469 0.662 RESID 5 (Q): N 121.271 121.271 118.987 2.284 RESID 5 (Q): HA 4.442 4.442 4.268 0.174 RESID 5 (Q): C 175.901 175.901 174.779 1.122 RESID 5 (Q): CA 56.008 56.008 55.630 0.378 RESID 5 (Q): CB 29.400 29.400 28.636 0.764 RESID 5 (Q): H 8.409 8.409 8.440 -0.031 RESID 6 (L): N 125.819 125.819 126.910 -1.091 RESID 6 (L): HA 4.502 4.502 4.669 -0.167 RESID 6 (L): C 177.094 177.094 175.627 1.467 RESID 6 (L): CA 55.454 55.454 54.498 0.956 RESID 6 (L): CB 42.451 42.451 43.156 -0.705 RESID 6 (L): H 8.335 8.335 8.450 -0.115 RESID 7 (I): N 124.628 124.628 127.917 -3.289 RESID 7 (I): HA 4.316 4.316 4.278 0.038 RESID 7 (I): C 176.133 176.133 175.072 1.061 RESID 7 (I): CA 60.985 60.985 60.587 0.398 RESID 7 (I): CB 38.890 38.890 38.555 0.335 RESID 7 (I): H 8.265 8.265 8.471 -0.206 RESID 8 (E): N 127.722 127.722 126.454 1.268 RESID 8 (E): HA 4.423 4.423 4.187 0.236 RESID 8 (E): C 175.841 175.841 175.760 0.081 RESID 8 (E): CA 56.355 56.355 56.965 -0.610 RESID 8 (E): CB 30.897 30.897 29.990 0.907 RESID 8 (E): H 8.578 8.578 8.586 -0.008 RESID 9 (D): N 126.139 126.139 126.880 -0.741 RESID 9 (D): HA 5.007 5.007 4.748 0.259 RESID 9 (D): C 174.445 174.445 174.592 -0.147 RESID 9 (D): CA 52.343 52.343 52.948 -0.605 RESID 9 (D): CB 41.626 41.626 41.547 0.079 RESID 9 (D): H 8.614 8.614 8.413 0.201 RESID 10 (P): HA 4.545 4.545 4.593 -0.048 RESID 10 (P): C 177.478 177.478 176.334 1.144 RESID 10 (P): CA 63.727 63.727 62.428 1.299 RESID 10 (P): CB 32.335 32.335 32.671 -0.336 RESID 11 (L): N 122.716 122.716 124.184 -1.468 RESID 11 (L): HA 4.407 4.407 4.302 0.105 RESID 11 (L): C 177.629 177.629 176.963 0.666 RESID 11 (L): CA 55.695 55.695 54.442 1.253 RESID 11 (L): CB 42.089 42.089 41.725 0.364 RESID 11 (L): H 8.527 8.527 8.331 0.196 RESID 12 (D): N 122.287 122.287 124.958 -2.671 RESID 12 (D): HA 4.737 4.737 4.568 0.169 RESID 12 (D): C 175.781 175.781 176.281 -0.500 RESID 12 (D): CA 54.416 54.416 54.036 0.380 RESID 12 (D): CB 37.776 37.776 42.033 -4.257 RESID 12 (D): H 8.234 8.234 8.237 -0.003 RESID 13 (K): N 124.070 124.070 124.236 -0.166 RESID 13 (K): HA 4.725 4.725 4.510 0.215 RESID 13 (K): CA 54.438 54.438 54.952 -0.514 RESID 13 (K): CB 32.969 32.969 32.898 0.071 RESID 13 (K): H 8.047 8.047 8.495 -0.448 RESID 14 (P): HA 4.586 4.586 4.651 -0.065 RESID 14 (P): C 177.107 177.107 175.675 1.432 RESID 14 (P): CA 63.234 63.234 62.574 0.660 RESID 14 (P): CB 32.236 32.236 32.111 0.124 RESID 15 (I): N 124.090 124.090 123.828 0.262 RESID 15 (I): HA 4.182 4.182 4.233 -0.051 RESID 15 (I): C 176.174 176.174 174.976 1.198 RESID 15 (I): CA 61.576 61.576 60.303 1.273 RESID 15 (I): CB 38.962 38.962 39.999 -1.037 RESID 15 (I): H 8.387 8.387 8.305 0.082 RESID 16 (Q): N 125.963 125.963 123.877 2.086 RESID 16 (Q): HA 4.563 4.563 4.669 -0.106 RESID 16 (Q): C 174.963 174.963 174.055 0.908 RESID 16 (Q): CA 55.581 55.581 53.837 1.744 RESID 16 (Q): CB 30.726 30.726 31.554 -0.828 RESID 16 (Q): H 8.427 8.427 8.386 0.041 RESID 17 (Y): N 122.442 122.442 119.830 2.612 RESID 17 (Y): HA 5.175 5.175 5.336 -0.161 RESID 17 (Y): C 175.592 175.592 175.730 -0.138 RESID 17 (Y): CA 57.170 57.170 56.604 0.566 RESID 17 (Y): CB 39.027 39.027 41.170 -2.143 RESID 17 (Y): H 8.367 8.367 8.575 -0.208 RESID 18 (R): N 123.380 123.380 122.624 0.756 RESID 18 (R): HA 4.738 4.738 4.883 -0.145 RESID 18 (R): C 174.935 174.935 175.260 -0.325 RESID 18 (R): CA 55.207 55.207 54.369 0.838 RESID 18 (R): CB 33.548 33.548 32.612 0.936 RESID 18 (R): H 9.222 9.222 9.149 0.073 RESID 19 (V): N 124.734 124.734 119.047 5.687 RESID 19 (V): HA 4.306 4.306 4.510 -0.204 RESID 19 (V): C 176.354 176.354 176.234 0.120 RESID 19 (V): CA 62.035 62.035 61.219 0.816 RESID 19 (V): CB 32.971 32.971 32.256 0.715 RESID 19 (V): H 8.644 8.644 8.374 0.270 RESID 20 (C): N 132.149 132.149 127.453 4.696 RESID 20 (C): HA 4.316 4.316 4.421 -0.105 RESID 20 (C): C 177.863 177.863 176.294 1.569 RESID 20 (C): CA 60.555 60.555 60.032 0.523 RESID 20 (C): CB 30.645 30.645 27.798 2.847 RESID 20 (C): H 8.741 8.741 8.848 -0.107 RESID 21 (E): N 133.421 133.421 128.069 5.352 RESID 21 (E): HA 4.265 4.265 4.074 0.191 RESID 21 (E): C 176.735 176.735 177.566 -0.831 RESID 21 (E): CA 59.015 59.015 59.275 -0.260 RESID 21 (E): CB 29.758 29.758 29.553 0.205 RESID 21 (E): H 9.511 9.511 9.035 0.476 RESID 22 (K): N 123.412 123.412 118.809 4.603 RESID 22 (K): HA 4.544 4.544 4.360 0.184 RESID 22 (K): C 177.684 177.684 177.260 0.424 RESID 22 (K): CA 58.019 58.019 57.614 0.405 RESID 22 (K): CB 33.842 33.842 33.287 0.555 RESID 22 (K): H 9.432 9.432 8.037 1.395 RESID 23 (C): N 118.355 118.355 116.247 2.108 RESID 23 (C): HA 5.149 5.149 4.710 0.440 RESID 23 (C): C 177.120 177.120 176.120 1.000 RESID 23 (C): CA 58.703 58.703 59.015 -0.312 RESID 23 (C): CB 33.201 33.201 29.059 4.142 RESID 23 (C): H 8.299 8.299 7.807 0.492 RESID 24 (G): N 115.011 115.011 109.680 5.331 RESID 24 (G): C 173.769 173.769 173.327 0.442 RESID 24 (G): CA 46.499 46.499 45.780 0.719 RESID 24 (G): H 8.187 8.187 8.397 -0.210 RESID 25 (K): N 125.262 125.262 119.366 5.896 RESID 25 (K): HA 4.741 4.741 4.757 -0.016 RESID 25 (K): C 174.609 174.609 174.025 0.584 RESID 25 (K): CA 56.281 56.281 52.599 3.682 RESID 25 (K): CB 33.294 33.294 34.641 -1.347 RESID 25 (K): H 8.354 8.354 7.675 0.679 RESID 26 (P): HA 4.805 4.805 4.742 0.063 RESID 26 (P): C 176.638 176.638 176.054 0.584 RESID 26 (P): CA 62.515 62.515 62.984 -0.469 RESID 26 (P): CB 31.705 31.705 31.359 0.346 RESID 27 (L): N 127.332 127.332 126.388 0.944 RESID 27 (L): HA 4.711 4.711 4.596 0.115 RESID 27 (L): C 175.924 175.924 176.199 -0.275 RESID 27 (L): CA 53.193 53.193 53.390 -0.197 RESID 27 (L): CB 45.217 45.217 42.459 2.759 RESID 27 (L): H 8.974 8.974 8.990 -0.016 RESID 28 (A): N 126.497 126.497 127.415 -0.918 RESID 28 (A): HA 4.567 4.567 4.273 0.294 RESID 28 (A): C 179.666 179.666 179.247 0.419 RESID 28 (A): CA 52.205 52.205 51.039 1.166 RESID 28 (A): CB 18.852 18.852 19.640 -0.788 RESID 28 (A): H 8.672 8.672 8.731 -0.059 RESID 29 (L): N 123.895 123.895 122.493 1.402 RESID 29 (L): HA 4.115 4.115 3.935 0.180 RESID 29 (L): C 179.332 179.332 178.277 1.055 RESID 29 (L): CA 58.118 58.118 57.496 0.622 RESID 29 (L): CB 41.711 41.711 41.447 0.264 RESID 29 (L): H 8.526 8.526 8.469 0.057 RESID 30 (T): N 107.587 107.587 111.037 -3.450 RESID 30 (T): HA 4.342 4.342 4.117 0.225 RESID 30 (T): C 174.990 174.990 175.076 -0.086 RESID 30 (T): CA 62.629 62.629 64.859 -2.230 RESID 30 (T): CB 69.141 69.141 68.811 0.330 RESID 30 (T): H 7.656 7.656 8.134 -0.478 RESID 31 (A): N 126.319 126.319 122.161 4.158 RESID 31 (A): HA 4.406 4.406 4.649 -0.243 RESID 31 (A): C 178.620 178.620 177.761 0.859 RESID 31 (A): CA 52.191 52.191 51.448 0.743 RESID 31 (A): CB 21.300 21.300 19.751 1.549 RESID 31 (A): H 8.144 8.144 7.828 0.316 RESID 32 (I): N 122.332 122.332 121.344 0.988 RESID 32 (I): HA 3.999 3.999 3.674 0.325 RESID 32 (I): C 176.477 176.477 176.716 -0.239 RESID 32 (I): CA 65.127 65.127 63.599 1.528 RESID 32 (I): CB 36.373 36.373 38.416 -2.043 RESID 32 (I): H 7.526 7.526 7.614 -0.088 RESID 33 (V): N 123.628 123.628 117.291 6.337 RESID 33 (V): HA 3.850 3.850 3.667 0.183 RESID 33 (V): C 178.366 178.366 178.255 0.111 RESID 33 (V): CA 67.418 67.418 66.547 0.871 RESID 33 (V): CB 31.287 31.287 30.985 0.302 RESID 33 (V): H 8.295 8.295 8.124 0.171 RESID 34 (D): N 121.374 121.374 119.582 1.792 RESID 34 (D): HA 4.558 4.558 4.278 0.280 RESID 34 (D): CA 57.287 57.287 58.592 -1.305 RESID 34 (D): CB 42.336 42.336 40.651 1.685 RESID 34 (D): H 8.414 8.414 8.432 -0.018 RESID 35 (H): N 119.960 119.960 119.768 0.192 RESID 35 (H): HA 4.309 4.309 4.252 0.057 RESID 35 (H): C 177.297 177.297 177.445 -0.148 RESID 35 (H): CA 60.584 60.584 59.815 0.769 RESID 35 (H): CB 28.911 28.911 30.175 -1.264 RESID 35 (H): H 8.398 8.398 8.060 0.338 RESID 36 (L): N 121.821 121.821 117.398 4.423 RESID 36 (L): HA 4.115 4.115 3.679 0.436 RESID 36 (L): C 179.898 179.898 178.674 1.224 RESID 36 (L): CA 58.118 58.118 57.720 0.398 RESID 36 (L): CB 42.456 42.456 41.351 1.105 RESID 36 (L): H 8.743 8.743 8.297 0.446 RESID 37 (E): N 119.779 119.779 119.760 0.019 RESID 37 (E): HA 4.190 4.190 4.087 0.103 RESID 37 (E): CA 59.098 59.098 58.458 0.640 RESID 37 (E): CB 30.607 30.607 29.924 0.683 RESID 37 (E): H 8.426 8.426 8.193 0.233 RESID 38 (N): N 113.867 113.867 115.624 -1.757 RESID 38 (N): C 176.831 176.831 175.174 1.657 RESID 38 (N): CA 54.069 54.069 52.989 1.080 RESID 38 (N): CB 41.374 41.374 40.010 1.365 RESID 38 (N): H 7.858 7.858 7.666 0.192 RESID 39 (H): N 118.394 118.394 117.217 1.177 RESID 39 (H): HA 4.979 4.979 4.407 0.572 RESID 39 (H): C 174.198 174.198 175.005 -0.807 RESID 39 (H): CA 56.296 56.296 54.384 1.912 RESID 39 (H): CB 32.367 32.367 30.664 1.703 RESID 39 (H): H 8.094 8.094 7.891 0.203 RESID 40 (C): N 124.402 124.402 121.977 2.425 RESID 40 (C): HA 3.854 3.854 4.183 -0.329 RESID 40 (C): C 176.038 176.038 173.908 2.130 RESID 40 (C): CA 61.530 61.530 59.989 1.541 RESID 40 (C): CB 29.552 29.552 27.497 2.055 RESID 40 (C): H 8.012 8.012 8.569 -0.557 RESID 41 (A): N 132.216 132.216 129.912 2.304 RESID 41 (A): HA 4.521 4.521 4.349 0.172 RESID 41 (A): C 178.363 178.363 177.227 1.136 RESID 41 (A): CA 53.010 53.010 51.922 1.088 RESID 41 (A): CB 19.514 19.514 19.308 0.206 RESID 41 (A): H 8.825 8.825 8.299 0.526 RESID 42 (G): N 111.388 111.388 111.644 -0.256 RESID 42 (G): C 173.234 173.234 173.574 -0.340 RESID 42 (G): CA 45.072 45.072 44.791 0.281 RESID 42 (G): H 8.879 8.879 8.849 0.030 RESID 43 (A): N 125.789 125.789 124.381 1.408 RESID 43 (A): HA 4.567 4.567 4.758 -0.191 RESID 43 (A): C 177.165 177.165 176.470 0.695 RESID 43 (A): CA 52.625 52.625 51.348 1.277 RESID 43 (A): CB 19.964 19.964 20.573 -0.609 RESID 43 (A): H 8.200 8.200 7.867 0.333 N HA C CA CB H RESID 3 (N): 4.351 0.120 1.113 0.381 -0.591 0.171 RESID 4 (A): 4.747 -0.019 2.558 1.226 -1.093 0.662 RESID 5 (Q): 2.284 0.174 1.122 0.378 0.764 -0.031 RESID 6 (L): -1.091 -0.167 1.467 0.956 -0.705 -0.115 RESID 7 (I): -3.289 0.038 1.061 0.398 0.335 -0.206 RESID 8 (E): 1.268 0.236 0.081 -0.610 0.907 -0.008 RESID 9 (D): -0.741 0.259 -0.147 -0.605 0.079 0.201 RESID 10 (P): ----- -0.048 1.144 1.299 -0.336 ----- RESID 11 (L): -1.468 0.105 0.666 1.253 0.364 0.196 RESID 12 (D): -2.671 0.169 -0.500 0.380 -4.257 -0.003 RESID 13 (K): -0.166 0.215 ----- -0.514 0.071 -0.448 RESID 14 (P): ----- -0.065 1.432 0.660 0.124 ----- RESID 15 (I): 0.262 -0.051 1.198 1.273 -1.037 0.082 RESID 16 (Q): 2.086 -0.106 0.908 1.744 -0.828 0.041 RESID 17 (Y): 2.612 -0.161 -0.138 0.566 -2.143 -0.208 RESID 18 (R): 0.756 -0.145 -0.325 0.838 0.936 0.073 RESID 19 (V): 5.687 -0.204 0.120 0.816 0.715 0.270 RESID 20 (C): 4.696 -0.105 1.569 0.523 2.847 -0.107 RESID 21 (E): 5.352 0.191 -0.831 -0.260 0.205 0.476 RESID 22 (K): 4.603 0.184 0.424 0.405 0.555 1.395 RESID 23 (C): 2.108 0.440 1.000 -0.312 4.142 0.492 RESID 24 (G): 5.331 ----- 0.442 0.719 ----- -0.210 RESID 25 (K): 5.896 -0.016 0.584 3.682 -1.347 0.679 RESID 26 (P): ----- 0.063 0.584 -0.469 0.346 ----- RESID 27 (L): 0.944 0.115 -0.275 -0.197 2.759 -0.016 RESID 28 (A): -0.918 0.294 0.419 1.166 -0.788 -0.059 RESID 29 (L): 1.402 0.180 1.055 0.622 0.264 0.057 RESID 30 (T): -3.450 0.225 -0.086 -2.230 0.330 -0.478 RESID 31 (A): 4.158 -0.243 0.859 0.743 1.549 0.316 RESID 32 (I): 0.988 0.325 -0.239 1.528 -2.043 -0.088 RESID 33 (V): 6.337 0.183 0.111 0.871 0.302 0.171 RESID 34 (D): 1.792 0.280 ----- -1.305 1.685 -0.018 RESID 35 (H): 0.192 0.057 -0.148 0.769 -1.264 0.338 RESID 36 (L): 4.423 0.436 1.224 0.398 1.105 0.446 RESID 37 (E): 0.019 0.103 ----- 0.640 0.683 0.233 RESID 38 (N): -1.757 ----- 1.657 1.080 1.365 0.192 RESID 39 (H): 1.177 0.572 -0.807 1.912 1.703 0.203 RESID 40 (C): 2.425 -0.329 2.130 1.541 2.055 -0.557 RESID 41 (A): 2.304 0.172 1.136 1.088 0.206 0.526 RESID 42 (G): -0.256 ----- -0.340 0.281 ----- 0.030 RESID 43 (A): 1.408 -0.191 0.695 1.277 -0.609 0.333 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 38 Average Difference: -1.679 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 42 Average Difference: -0.118 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 39 Average Difference: -0.600 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 42 Average Difference: -0.583 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 40 Average Difference: -0.228 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 38 Average Difference: -0.132 +/- 0.357 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.733 1.304 RESID 2 (P): CA 63.812 63.812 63.967 -0.155 RESID 2 (P): CB 32.090 32.090 32.066 0.024 RESID 3 (N): N 119.754 119.754 114.779 4.975 RESID 3 (N): HA 4.835 4.835 4.769 0.066 RESID 3 (N): C 175.190 175.190 173.978 1.212 RESID 3 (N): CA 53.478 53.478 52.337 1.141 RESID 3 (N): CB 38.721 38.721 39.795 -1.074 RESID 3 (N): H 8.491 8.491 7.714 0.777 RESID 4 (A): N 126.271 126.271 123.365 2.906 RESID 4 (A): HA 4.413 4.413 4.344 0.069 RESID 4 (A): C 177.622 177.622 177.737 -0.115 RESID 4 (A): CA 53.063 53.063 53.542 -0.479 RESID 4 (A): CB 19.491 19.491 19.207 0.284 RESID 4 (A): H 8.131 8.131 8.493 -0.362 RESID 5 (Q): N 121.271 121.271 116.664 4.607 RESID 5 (Q): HA 4.442 4.442 4.420 0.022 RESID 5 (Q): C 175.901 175.901 174.084 1.817 RESID 5 (Q): CA 56.008 56.008 54.382 1.627 RESID 5 (Q): CB 29.400 29.400 30.869 -1.469 RESID 5 (Q): H 8.409 8.409 7.746 0.663 RESID 6 (L): N 125.819 125.819 123.427 2.392 RESID 6 (L): HA 4.502 4.502 4.504 -0.002 RESID 6 (L): C 177.094 177.094 176.152 0.942 RESID 6 (L): CA 55.454 55.454 54.522 0.932 RESID 6 (L): CB 42.451 42.451 42.256 0.195 RESID 6 (L): H 8.335 8.335 8.419 -0.084 RESID 7 (I): N 124.628 124.628 126.991 -2.363 RESID 7 (I): HA 4.316 4.316 4.332 -0.016 RESID 7 (I): C 176.133 176.133 175.182 0.951 RESID 7 (I): CA 60.985 60.985 60.589 0.396 RESID 7 (I): CB 38.890 38.890 39.349 -0.459 RESID 7 (I): H 8.265 8.265 8.295 -0.030 RESID 8 (E): N 127.722 127.722 126.712 1.010 RESID 8 (E): HA 4.423 4.423 4.367 0.056 RESID 8 (E): C 175.841 175.841 175.625 0.216 RESID 8 (E): CA 56.355 56.355 56.048 0.307 RESID 8 (E): CB 30.897 30.897 30.616 0.281 RESID 8 (E): H 8.578 8.578 8.576 0.002 RESID 9 (D): N 126.139 126.139 123.457 2.682 RESID 9 (D): HA 5.007 5.007 4.798 0.209 RESID 9 (D): C 174.445 174.445 174.582 -0.137 RESID 9 (D): CA 52.343 52.343 52.789 -0.446 RESID 9 (D): CB 41.626 41.626 41.569 0.057 RESID 9 (D): H 8.614 8.614 8.507 0.107 RESID 10 (P): HA 4.545 4.545 4.428 0.117 RESID 10 (P): C 177.478 177.478 176.136 1.342 RESID 10 (P): CA 63.727 63.727 63.234 0.493 RESID 10 (P): CB 32.335 32.335 32.309 0.026 RESID 11 (L): N 122.716 122.716 125.803 -3.087 RESID 11 (L): HA 4.407 4.407 4.503 -0.096 RESID 11 (L): C 177.629 177.629 177.063 0.566 RESID 11 (L): CA 55.695 55.695 54.188 1.507 RESID 11 (L): CB 42.089 42.089 42.822 -0.733 RESID 11 (L): H 8.527 8.527 8.112 0.415 RESID 12 (D): N 122.287 122.287 124.311 -2.024 RESID 12 (D): HA 4.737 4.737 4.514 0.223 RESID 12 (D): C 175.781 175.781 175.986 -0.205 RESID 12 (D): CA 54.416 54.416 55.582 -1.166 RESID 12 (D): CB 37.776 37.776 41.434 -3.658 RESID 12 (D): H 8.234 8.234 8.818 -0.584 RESID 13 (K): N 124.070 124.070 120.638 3.432 RESID 13 (K): HA 4.725 4.725 4.566 0.159 RESID 13 (K): CA 54.438 54.438 54.244 0.194 RESID 13 (K): CB 32.969 32.969 33.114 -0.145 RESID 13 (K): H 8.047 8.047 8.087 -0.040 RESID 14 (P): HA 4.586 4.586 4.513 0.073 RESID 14 (P): C 177.107 177.107 175.606 1.501 RESID 14 (P): CA 63.234 63.234 62.770 0.464 RESID 14 (P): CB 32.236 32.236 32.026 0.210 RESID 15 (I): N 124.090 124.090 124.440 -0.350 RESID 15 (I): HA 4.182 4.182 4.122 0.060 RESID 15 (I): C 176.174 176.174 174.884 1.290 RESID 15 (I): CA 61.576 61.576 60.238 1.338 RESID 15 (I): CB 38.962 38.962 38.211 0.751 RESID 15 (I): H 8.387 8.387 8.272 0.115 RESID 16 (Q): N 125.963 125.963 125.786 0.177 RESID 16 (Q): HA 4.563 4.563 4.312 0.251 RESID 16 (Q): C 174.963 174.963 174.091 0.872 RESID 16 (Q): CA 55.581 55.581 53.563 2.018 RESID 16 (Q): CB 30.726 30.726 30.764 -0.038 RESID 16 (Q): H 8.427 8.427 8.397 0.030 RESID 17 (Y): N 122.442 122.442 118.546 3.896 RESID 17 (Y): HA 5.175 5.175 5.421 -0.246 RESID 17 (Y): C 175.592 175.592 175.835 -0.243 RESID 17 (Y): CA 57.170 57.170 56.827 0.343 RESID 17 (Y): CB 39.027 39.027 41.093 -2.066 RESID 17 (Y): H 8.367 8.367 8.398 -0.031 RESID 18 (R): N 123.380 123.380 123.840 -0.460 RESID 18 (R): HA 4.738 4.738 4.873 -0.135 RESID 18 (R): C 174.935 174.935 174.255 0.680 RESID 18 (R): CA 55.207 55.207 54.300 0.907 RESID 18 (R): CB 33.548 33.548 34.151 -0.603 RESID 18 (R): H 9.222 9.222 9.238 -0.016 RESID 19 (V): N 124.734 124.734 120.093 4.641 RESID 19 (V): HA 4.306 4.306 5.010 -0.704 RESID 19 (V): C 176.354 176.354 175.339 1.015 RESID 19 (V): CA 62.035 62.035 59.855 2.180 RESID 19 (V): CB 32.971 32.971 33.367 -0.397 RESID 19 (V): H 8.644 8.644 8.277 0.367 RESID 20 (C): N 132.149 132.149 126.459 5.690 RESID 20 (C): HA 4.316 4.316 4.683 -0.367 RESID 20 (C): C 177.863 177.863 176.375 1.488 RESID 20 (C): CA 60.555 60.555 58.383 2.172 RESID 20 (C): CB 30.645 30.645 28.673 1.972 RESID 20 (C): H 8.741 8.741 8.530 0.211 RESID 21 (E): N 133.421 133.421 128.263 5.158 RESID 21 (E): HA 4.265 4.265 4.030 0.235 RESID 21 (E): C 176.735 176.735 176.781 -0.046 RESID 21 (E): CA 59.015 59.015 59.253 -0.238 RESID 21 (E): CB 29.758 29.758 28.905 0.853 RESID 21 (E): H 9.511 9.511 9.078 0.433 RESID 22 (K): N 123.412 123.412 116.618 6.794 RESID 22 (K): HA 4.544 4.544 4.233 0.311 RESID 22 (K): C 177.684 177.684 178.133 -0.449 RESID 22 (K): CA 58.019 58.019 57.715 0.304 RESID 22 (K): CB 33.842 33.842 32.159 1.683 RESID 22 (K): H 9.432 9.432 8.518 0.914 RESID 23 (C): N 118.355 118.355 116.249 2.106 RESID 23 (C): HA 5.149 5.149 4.549 0.600 RESID 23 (C): C 177.120 177.120 176.221 0.899 RESID 23 (C): CA 58.703 58.703 59.082 -0.379 RESID 23 (C): CB 33.201 33.201 28.088 5.113 RESID 23 (C): H 8.299 8.299 8.063 0.236 RESID 24 (G): N 115.011 115.011 108.106 6.905 RESID 24 (G): C 173.769 173.769 174.280 -0.511 RESID 24 (G): CA 46.499 46.499 45.609 0.889 RESID 24 (G): H 8.187 8.187 8.459 -0.272 RESID 25 (K): N 125.262 125.262 121.358 3.904 RESID 25 (K): HA 4.741 4.741 4.832 -0.091 RESID 25 (K): C 174.609 174.609 174.216 0.393 RESID 25 (K): CA 56.281 56.281 52.738 3.543 RESID 25 (K): CB 33.294 33.294 33.521 -0.227 RESID 25 (K): H 8.354 8.354 7.783 0.571 RESID 26 (P): HA 4.805 4.805 4.922 -0.117 RESID 26 (P): C 176.638 176.638 176.561 0.077 RESID 26 (P): CA 62.515 62.515 62.105 0.410 RESID 26 (P): CB 31.705 31.705 31.812 -0.107 RESID 27 (L): N 127.332 127.332 120.155 7.177 RESID 27 (L): HA 4.711 4.711 4.908 -0.197 RESID 27 (L): C 175.924 175.924 175.942 -0.018 RESID 27 (L): CA 53.193 53.193 52.233 0.960 RESID 27 (L): CB 45.217 45.217 42.749 2.468 RESID 27 (L): H 8.974 8.974 8.843 0.131 RESID 28 (A): N 126.497 126.497 121.609 4.888 RESID 28 (A): HA 4.567 4.567 4.722 -0.155 RESID 28 (A): C 179.666 179.666 179.088 0.578 RESID 28 (A): CA 52.205 52.205 51.310 0.895 RESID 28 (A): CB 18.852 18.852 20.246 -1.394 RESID 28 (A): H 8.672 8.672 8.419 0.253 RESID 29 (L): N 123.895 123.895 118.858 5.037 RESID 29 (L): HA 4.115 4.115 4.001 0.114 RESID 29 (L): C 179.332 179.332 177.735 1.597 RESID 29 (L): CA 58.118 58.118 57.458 0.660 RESID 29 (L): CB 41.711 41.711 41.530 0.181 RESID 29 (L): H 8.526 8.526 8.560 -0.034 RESID 30 (T): N 107.587 107.587 107.466 0.121 RESID 30 (T): HA 4.342 4.342 4.234 0.108 RESID 30 (T): C 174.990 174.990 176.017 -1.027 RESID 30 (T): CA 62.629 62.629 63.198 -0.569 RESID 30 (T): CB 69.141 69.141 69.144 -0.003 RESID 30 (T): H 7.656 7.656 7.760 -0.104 RESID 31 (A): N 126.319 126.319 124.493 1.826 RESID 31 (A): HA 4.406 4.406 4.719 -0.313 RESID 31 (A): C 178.620 178.620 178.110 0.510 RESID 31 (A): CA 52.191 52.191 52.171 0.020 RESID 31 (A): CB 21.300 21.300 18.496 2.804 RESID 31 (A): H 8.144 8.144 7.617 0.527 RESID 32 (I): N 122.332 122.332 121.165 1.167 RESID 32 (I): HA 3.999 3.999 3.719 0.280 RESID 32 (I): C 176.477 176.477 176.786 -0.309 RESID 32 (I): CA 65.127 65.127 63.949 1.178 RESID 32 (I): CB 36.373 36.373 38.323 -1.950 RESID 32 (I): H 7.526 7.526 7.675 -0.149 RESID 33 (V): N 123.628 123.628 116.662 6.966 RESID 33 (V): HA 3.850 3.850 3.675 0.175 RESID 33 (V): C 178.366 178.366 177.621 0.745 RESID 33 (V): CA 67.418 67.418 66.451 0.967 RESID 33 (V): CB 31.287 31.287 30.455 0.832 RESID 33 (V): H 8.295 8.295 7.745 0.550 RESID 34 (D): N 121.374 121.374 121.904 -0.530 RESID 34 (D): HA 4.558 4.558 4.266 0.292 RESID 34 (D): CA 57.287 57.287 58.392 -1.105 RESID 34 (D): CB 42.336 42.336 40.620 1.716 RESID 34 (D): H 8.414 8.414 8.197 0.217 RESID 35 (H): N 119.960 119.960 121.152 -1.192 RESID 35 (H): HA 4.309 4.309 4.395 -0.086 RESID 35 (H): C 177.297 177.297 177.640 -0.343 RESID 35 (H): CA 60.584 60.584 59.307 1.277 RESID 35 (H): CB 28.911 28.911 30.114 -1.203 RESID 35 (H): H 8.398 8.398 8.150 0.248 RESID 36 (L): N 121.821 121.821 119.426 2.395 RESID 36 (L): HA 4.115 4.115 3.593 0.522 RESID 36 (L): C 179.898 179.898 178.478 1.420 RESID 36 (L): CA 58.118 58.118 57.662 0.456 RESID 36 (L): CB 42.456 42.456 42.018 0.438 RESID 36 (L): H 8.743 8.743 8.449 0.294 RESID 37 (E): N 119.779 119.779 119.174 0.605 RESID 37 (E): HA 4.190 4.190 4.104 0.086 RESID 37 (E): CA 59.098 59.098 58.132 0.966 RESID 37 (E): CB 30.607 30.607 30.072 0.535 RESID 37 (E): H 8.426 8.426 8.194 0.232 RESID 38 (N): N 113.867 113.867 115.114 -1.247 RESID 38 (N): C 176.831 176.831 175.075 1.756 RESID 38 (N): CA 54.069 54.069 52.592 1.477 RESID 38 (N): CB 41.374 41.374 38.572 2.803 RESID 38 (N): H 7.858 7.858 7.750 0.108 RESID 39 (H): N 118.394 118.394 118.305 0.089 RESID 39 (H): HA 4.979 4.979 4.340 0.639 RESID 39 (H): C 174.198 174.198 174.781 -0.583 RESID 39 (H): CA 56.296 56.296 55.130 1.166 RESID 39 (H): CB 32.367 32.367 30.351 2.016 RESID 39 (H): H 8.094 8.094 7.921 0.173 RESID 40 (C): N 124.402 124.402 121.928 2.474 RESID 40 (C): HA 3.854 3.854 4.355 -0.501 RESID 40 (C): C 176.038 176.038 174.939 1.099 RESID 40 (C): CA 61.530 61.530 58.579 2.951 RESID 40 (C): CB 29.552 29.552 25.468 4.084 RESID 40 (C): H 8.012 8.012 8.617 -0.605 RESID 41 (A): N 132.216 132.216 129.019 3.197 RESID 41 (A): HA 4.521 4.521 4.151 0.370 RESID 41 (A): C 178.363 178.363 177.630 0.733 RESID 41 (A): CA 53.010 53.010 51.928 1.081 RESID 41 (A): CB 19.514 19.514 19.044 0.470 RESID 41 (A): H 8.825 8.825 8.354 0.471 RESID 42 (G): N 111.388 111.388 111.836 -0.448 RESID 42 (G): C 173.234 173.234 173.689 -0.455 RESID 42 (G): CA 45.072 45.072 44.752 0.320 RESID 42 (G): H 8.879 8.879 8.876 0.003 RESID 43 (A): N 125.789 125.789 124.797 0.992 RESID 43 (A): HA 4.567 4.567 4.742 -0.175 RESID 43 (A): C 177.165 177.165 175.430 1.735 RESID 43 (A): CA 52.625 52.625 51.723 0.902 RESID 43 (A): CB 19.964 19.964 19.228 0.736 RESID 43 (A): H 8.200 8.200 7.626 0.574 N HA C CA CB H RESID 3 (N): 4.975 0.066 1.212 1.141 -1.074 0.777 RESID 4 (A): 2.906 0.069 -0.115 -0.479 0.284 -0.362 RESID 5 (Q): 4.607 0.022 1.817 1.627 -1.469 0.663 RESID 6 (L): 2.392 -0.002 0.942 0.932 0.195 -0.084 RESID 7 (I): -2.363 -0.016 0.951 0.396 -0.459 -0.030 RESID 8 (E): 1.010 0.056 0.216 0.307 0.281 0.002 RESID 9 (D): 2.682 0.209 -0.137 -0.446 0.057 0.107 RESID 10 (P): ----- 0.117 1.342 0.493 0.026 ----- RESID 11 (L): -3.087 -0.096 0.566 1.507 -0.733 0.415 RESID 12 (D): -2.024 0.223 -0.205 -1.166 -3.658 -0.584 RESID 13 (K): 3.432 0.159 ----- 0.194 -0.145 -0.040 RESID 14 (P): ----- 0.073 1.501 0.464 0.210 ----- RESID 15 (I): -0.350 0.060 1.290 1.338 0.751 0.115 RESID 16 (Q): 0.177 0.251 0.872 2.018 -0.038 0.030 RESID 17 (Y): 3.896 -0.246 -0.243 0.343 -2.066 -0.031 RESID 18 (R): -0.460 -0.135 0.680 0.907 -0.603 -0.016 RESID 19 (V): 4.641 -0.704 1.015 2.180 -0.397 0.367 RESID 20 (C): 5.690 -0.367 1.488 2.172 1.972 0.211 RESID 21 (E): 5.158 0.235 -0.046 -0.238 0.853 0.433 RESID 22 (K): 6.794 0.311 -0.449 0.304 1.683 0.914 RESID 23 (C): 2.106 0.600 0.899 -0.379 5.113 0.236 RESID 24 (G): 6.905 ----- -0.511 0.889 ----- -0.272 RESID 25 (K): 3.904 -0.091 0.393 3.543 -0.227 0.571 RESID 26 (P): ----- -0.117 0.077 0.410 -0.107 ----- RESID 27 (L): 7.177 -0.197 -0.018 0.960 2.468 0.131 RESID 28 (A): 4.888 -0.155 0.578 0.895 -1.394 0.253 RESID 29 (L): 5.037 0.114 1.597 0.660 0.181 -0.034 RESID 30 (T): 0.121 0.108 -1.027 -0.569 -0.003 -0.104 RESID 31 (A): 1.826 -0.313 0.510 0.020 2.804 0.527 RESID 32 (I): 1.167 0.280 -0.309 1.178 -1.950 -0.149 RESID 33 (V): 6.966 0.175 0.745 0.967 0.832 0.550 RESID 34 (D): -0.530 0.292 ----- -1.105 1.716 0.217 RESID 35 (H): -1.192 -0.086 -0.343 1.277 -1.203 0.248 RESID 36 (L): 2.395 0.522 1.420 0.456 0.438 0.294 RESID 37 (E): 0.605 0.086 ----- 0.966 0.535 0.232 RESID 38 (N): -1.247 ----- 1.756 1.477 2.803 0.108 RESID 39 (H): 0.089 0.639 -0.583 1.166 2.016 0.173 RESID 40 (C): 2.474 -0.501 1.099 2.951 4.084 -0.605 RESID 41 (A): 3.197 0.370 0.733 1.081 0.470 0.471 RESID 42 (G): -0.448 ----- -0.455 0.320 ----- 0.003 RESID 43 (A): 0.992 -0.175 1.735 0.902 0.736 0.574 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 38 Average Difference: -2.277 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 42 Average Difference: -0.084 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 39 Average Difference: -0.572 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 42 Average Difference: -0.760 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 40 Average Difference: -0.375 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 38 Average Difference: -0.166 +/- 0.338 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.015 1.022 RESID 2 (P): CA 63.812 63.812 62.599 1.213 RESID 2 (P): CB 32.090 32.090 30.267 1.823 RESID 3 (N): N 119.754 119.754 117.130 2.624 RESID 3 (N): HA 4.835 4.835 4.368 0.467 RESID 3 (N): C 175.190 175.190 174.223 0.967 RESID 3 (N): CA 53.478 53.478 54.030 -0.552 RESID 3 (N): CB 38.721 38.721 38.118 0.603 RESID 3 (N): H 8.491 8.491 8.164 0.327 RESID 4 (A): N 126.271 126.271 122.447 3.824 RESID 4 (A): HA 4.413 4.413 4.379 0.034 RESID 4 (A): C 177.622 177.622 177.142 0.480 RESID 4 (A): CA 53.063 53.063 52.117 0.945 RESID 4 (A): CB 19.491 19.491 19.132 0.359 RESID 4 (A): H 8.131 8.131 8.341 -0.210 RESID 5 (Q): N 121.271 121.271 123.718 -2.447 RESID 5 (Q): HA 4.442 4.442 4.392 0.050 RESID 5 (Q): C 175.901 175.901 175.410 0.491 RESID 5 (Q): CA 56.008 56.008 55.617 0.391 RESID 5 (Q): CB 29.400 29.400 28.776 0.624 RESID 5 (Q): H 8.409 8.409 8.525 -0.116 RESID 6 (L): N 125.819 125.819 121.121 4.698 RESID 6 (L): HA 4.502 4.502 4.945 -0.443 RESID 6 (L): C 177.094 177.094 176.067 1.027 RESID 6 (L): CA 55.454 55.454 54.180 1.274 RESID 6 (L): CB 42.451 42.451 42.894 -0.443 RESID 6 (L): H 8.335 8.335 8.460 -0.126 RESID 7 (I): N 124.628 124.628 120.610 4.018 RESID 7 (I): HA 4.316 4.316 4.577 -0.261 RESID 7 (I): C 176.133 176.133 175.681 0.452 RESID 7 (I): CA 60.985 60.985 60.252 0.733 RESID 7 (I): CB 38.890 38.890 39.344 -0.454 RESID 7 (I): H 8.265 8.265 8.488 -0.223 RESID 8 (E): N 127.722 127.722 122.187 5.535 RESID 8 (E): HA 4.423 4.423 4.547 -0.124 RESID 8 (E): C 175.841 175.841 174.844 0.997 RESID 8 (E): CA 56.355 56.355 55.514 0.841 RESID 8 (E): CB 30.897 30.897 31.168 -0.271 RESID 8 (E): H 8.578 8.578 8.691 -0.113 RESID 9 (D): N 126.139 126.139 122.712 3.427 RESID 9 (D): HA 5.007 5.007 4.757 0.250 RESID 9 (D): C 174.445 174.445 174.663 -0.218 RESID 9 (D): CA 52.343 52.343 52.990 -0.647 RESID 9 (D): CB 41.626 41.626 41.231 0.395 RESID 9 (D): H 8.614 8.614 8.441 0.173 RESID 10 (P): HA 4.545 4.545 4.530 0.015 RESID 10 (P): C 177.478 177.478 176.142 1.336 RESID 10 (P): CA 63.727 63.727 62.746 0.981 RESID 10 (P): CB 32.335 32.335 32.562 -0.227 RESID 11 (L): N 122.716 122.716 125.920 -3.204 RESID 11 (L): HA 4.407 4.407 4.439 -0.032 RESID 11 (L): C 177.629 177.629 176.853 0.776 RESID 11 (L): CA 55.695 55.695 54.432 1.263 RESID 11 (L): CB 42.089 42.089 42.216 -0.127 RESID 11 (L): H 8.527 8.527 8.368 0.159 RESID 12 (D): N 122.287 122.287 125.215 -2.928 RESID 12 (D): HA 4.737 4.737 4.752 -0.015 RESID 12 (D): C 175.781 175.781 175.386 0.395 RESID 12 (D): CA 54.416 54.416 53.618 0.798 RESID 12 (D): CB 37.776 37.776 42.130 -4.354 RESID 12 (D): H 8.234 8.234 8.562 -0.328 RESID 13 (K): N 124.070 124.070 125.617 -1.547 RESID 13 (K): HA 4.725 4.725 4.684 0.041 RESID 13 (K): CA 54.438 54.438 53.786 0.652 RESID 13 (K): CB 32.969 32.969 33.730 -0.761 RESID 13 (K): H 8.047 8.047 8.247 -0.200 RESID 14 (P): HA 4.586 4.586 4.359 0.227 RESID 14 (P): C 177.107 177.107 175.726 1.381 RESID 14 (P): CA 63.234 63.234 63.044 0.190 RESID 14 (P): CB 32.236 32.236 31.889 0.347 RESID 15 (I): N 124.090 124.090 123.865 0.225 RESID 15 (I): HA 4.182 4.182 4.210 -0.028 RESID 15 (I): C 176.174 176.174 174.954 1.220 RESID 15 (I): CA 61.576 61.576 59.059 2.517 RESID 15 (I): CB 38.962 38.962 39.046 -0.084 RESID 15 (I): H 8.387 8.387 8.332 0.055 RESID 16 (Q): N 125.963 125.963 123.285 2.678 RESID 16 (Q): HA 4.563 4.563 4.524 0.039 RESID 16 (Q): C 174.963 174.963 174.063 0.900 RESID 16 (Q): CA 55.581 55.581 53.479 2.102 RESID 16 (Q): CB 30.726 30.726 31.208 -0.482 RESID 16 (Q): H 8.427 8.427 8.388 0.039 RESID 17 (Y): N 122.442 122.442 118.978 3.464 RESID 17 (Y): HA 5.175 5.175 5.727 -0.552 RESID 17 (Y): C 175.592 175.592 176.019 -0.427 RESID 17 (Y): CA 57.170 57.170 56.580 0.590 RESID 17 (Y): CB 39.027 39.027 41.973 -2.946 RESID 17 (Y): H 8.367 8.367 8.420 -0.053 RESID 18 (R): N 123.380 123.380 122.171 1.209 RESID 18 (R): HA 4.738 4.738 4.755 -0.017 RESID 18 (R): C 174.935 174.935 174.085 0.850 RESID 18 (R): CA 55.207 55.207 54.832 0.375 RESID 18 (R): CB 33.548 33.548 34.041 -0.493 RESID 18 (R): H 9.222 9.222 9.026 0.196 RESID 19 (V): N 124.734 124.734 121.815 2.919 RESID 19 (V): HA 4.306 4.306 4.634 -0.328 RESID 19 (V): C 176.354 176.354 175.473 0.881 RESID 19 (V): CA 62.035 62.035 61.639 0.396 RESID 19 (V): CB 32.971 32.971 32.165 0.806 RESID 19 (V): H 8.644 8.644 8.422 0.222 RESID 20 (C): N 132.149 132.149 127.701 4.448 RESID 20 (C): HA 4.316 4.316 4.606 -0.290 RESID 20 (C): C 177.863 177.863 176.620 1.243 RESID 20 (C): CA 60.555 60.555 58.773 1.782 RESID 20 (C): CB 30.645 30.645 29.199 1.446 RESID 20 (C): H 8.741 8.741 8.759 -0.018 RESID 21 (E): N 133.421 133.421 127.912 5.509 RESID 21 (E): HA 4.265 4.265 4.037 0.228 RESID 21 (E): C 176.735 176.735 177.621 -0.886 RESID 21 (E): CA 59.015 59.015 59.439 -0.424 RESID 21 (E): CB 29.758 29.758 29.627 0.132 RESID 21 (E): H 9.511 9.511 9.032 0.479 RESID 22 (K): N 123.412 123.412 116.871 6.541 RESID 22 (K): HA 4.544 4.544 4.361 0.183 RESID 22 (K): C 177.684 177.684 177.351 0.333 RESID 22 (K): CA 58.019 58.019 57.498 0.521 RESID 22 (K): CB 33.842 33.842 32.915 0.927 RESID 22 (K): H 9.432 9.432 8.079 1.353 RESID 23 (C): N 118.355 118.355 113.908 4.447 RESID 23 (C): HA 5.149 5.149 5.142 0.007 RESID 23 (C): C 177.120 177.120 175.682 1.438 RESID 23 (C): CA 58.703 58.703 57.867 0.835 RESID 23 (C): CB 33.201 33.201 30.898 2.303 RESID 23 (C): H 8.299 8.299 7.597 0.702 RESID 24 (G): N 115.011 115.011 108.390 6.621 RESID 24 (G): C 173.769 173.769 174.107 -0.338 RESID 24 (G): CA 46.499 46.499 45.612 0.887 RESID 24 (G): H 8.187 8.187 8.544 -0.357 RESID 25 (K): N 125.262 125.262 122.443 2.819 RESID 25 (K): HA 4.741 4.741 4.721 0.020 RESID 25 (K): C 174.609 174.609 174.390 0.219 RESID 25 (K): CA 56.281 56.281 52.903 3.378 RESID 25 (K): CB 33.294 33.294 32.820 0.474 RESID 25 (K): H 8.354 8.354 8.162 0.192 RESID 26 (P): HA 4.805 4.805 4.684 0.121 RESID 26 (P): C 176.638 176.638 176.242 0.396 RESID 26 (P): CA 62.515 62.515 62.698 -0.183 RESID 26 (P): CB 31.705 31.705 31.363 0.343 RESID 27 (L): N 127.332 127.332 121.551 5.781 RESID 27 (L): HA 4.711 4.711 4.883 -0.172 RESID 27 (L): C 175.924 175.924 175.788 0.136 RESID 27 (L): CA 53.193 53.193 52.740 0.453 RESID 27 (L): CB 45.217 45.217 44.488 0.729 RESID 27 (L): H 8.974 8.974 8.678 0.296 RESID 28 (A): N 126.497 126.497 122.390 4.107 RESID 28 (A): HA 4.567 4.567 4.604 -0.037 RESID 28 (A): C 179.666 179.666 178.991 0.675 RESID 28 (A): CA 52.205 52.205 50.521 1.684 RESID 28 (A): CB 18.852 18.852 19.752 -0.900 RESID 28 (A): H 8.672 8.672 8.300 0.372 RESID 29 (L): N 123.895 123.895 122.903 0.992 RESID 29 (L): HA 4.115 4.115 3.911 0.204 RESID 29 (L): C 179.332 179.332 179.132 0.200 RESID 29 (L): CA 58.118 58.118 58.117 0.001 RESID 29 (L): CB 41.711 41.711 41.595 0.116 RESID 29 (L): H 8.526 8.526 8.591 -0.065 RESID 30 (T): N 107.587 107.587 112.545 -4.958 RESID 30 (T): HA 4.342 4.342 4.136 0.206 RESID 30 (T): C 174.990 174.990 174.325 0.665 RESID 30 (T): CA 62.629 62.629 64.413 -1.784 RESID 30 (T): CB 69.141 69.141 68.265 0.876 RESID 30 (T): H 7.656 7.656 8.162 -0.506 RESID 31 (A): N 126.319 126.319 122.992 3.327 RESID 31 (A): HA 4.406 4.406 4.691 -0.285 RESID 31 (A): C 178.620 178.620 177.105 1.515 RESID 31 (A): CA 52.191 52.191 51.670 0.521 RESID 31 (A): CB 21.300 21.300 19.520 1.780 RESID 31 (A): H 8.144 8.144 8.042 0.102 RESID 32 (I): N 122.332 122.332 121.981 0.351 RESID 32 (I): HA 3.999 3.999 3.751 0.248 RESID 32 (I): C 176.477 176.477 176.280 0.197 RESID 32 (I): CA 65.127 65.127 64.795 0.332 RESID 32 (I): CB 36.373 36.373 38.523 -2.150 RESID 32 (I): H 7.526 7.526 7.454 0.072 RESID 33 (V): N 123.628 123.628 118.966 4.662 RESID 33 (V): HA 3.850 3.850 3.595 0.255 RESID 33 (V): C 178.366 178.366 177.021 1.345 RESID 33 (V): CA 67.418 67.418 66.081 1.337 RESID 33 (V): CB 31.287 31.287 31.046 0.241 RESID 33 (V): H 8.295 8.295 8.289 0.006 RESID 34 (D): N 121.374 121.374 119.440 1.934 RESID 34 (D): HA 4.558 4.558 4.219 0.339 RESID 34 (D): CA 57.287 57.287 57.963 -0.676 RESID 34 (D): CB 42.336 42.336 40.971 1.365 RESID 34 (D): H 8.414 8.414 8.113 0.301 RESID 35 (H): N 119.960 119.960 120.124 -0.164 RESID 35 (H): HA 4.309 4.309 4.436 -0.127 RESID 35 (H): C 177.297 177.297 177.567 -0.270 RESID 35 (H): CA 60.584 60.584 59.459 1.125 RESID 35 (H): CB 28.911 28.911 30.129 -1.218 RESID 35 (H): H 8.398 8.398 8.331 0.067 RESID 36 (L): N 121.821 121.821 115.875 5.946 RESID 36 (L): HA 4.115 4.115 3.392 0.723 RESID 36 (L): C 179.898 179.898 178.007 1.891 RESID 36 (L): CA 58.118 58.118 57.562 0.556 RESID 36 (L): CB 42.456 42.456 41.228 1.228 RESID 36 (L): H 8.743 8.743 8.405 0.338 RESID 37 (E): N 119.779 119.779 117.780 1.999 RESID 37 (E): HA 4.190 4.190 4.162 0.028 RESID 37 (E): CA 59.098 59.098 58.075 1.023 RESID 37 (E): CB 30.607 30.607 30.321 0.286 RESID 37 (E): H 8.426 8.426 8.118 0.308 RESID 38 (N): N 113.867 113.867 115.716 -1.849 RESID 38 (N): C 176.831 176.831 175.379 1.452 RESID 38 (N): CA 54.069 54.069 53.065 1.004 RESID 38 (N): CB 41.374 41.374 39.045 2.329 RESID 38 (N): H 7.858 7.858 7.697 0.161 RESID 39 (H): N 118.394 118.394 117.625 0.769 RESID 39 (H): HA 4.979 4.979 4.358 0.621 RESID 39 (H): C 174.198 174.198 174.745 -0.547 RESID 39 (H): CA 56.296 56.296 54.858 1.438 RESID 39 (H): CB 32.367 32.367 30.294 2.073 RESID 39 (H): H 8.094 8.094 7.910 0.184 RESID 40 (C): N 124.402 124.402 121.043 3.359 RESID 40 (C): HA 3.854 3.854 4.448 -0.594 RESID 40 (C): C 176.038 176.038 173.996 2.042 RESID 40 (C): CA 61.530 61.530 57.603 3.927 RESID 40 (C): CB 29.552 29.552 28.385 1.167 RESID 40 (C): H 8.012 8.012 8.435 -0.423 RESID 41 (A): N 132.216 132.216 130.475 1.741 RESID 41 (A): HA 4.521 4.521 3.960 0.561 RESID 41 (A): C 178.363 178.363 177.359 1.004 RESID 41 (A): CA 53.010 53.010 52.634 0.376 RESID 41 (A): CB 19.514 19.514 18.485 1.029 RESID 41 (A): H 8.825 8.825 8.413 0.412 RESID 42 (G): N 111.388 111.388 110.888 0.500 RESID 42 (G): C 173.234 173.234 174.271 -1.037 RESID 42 (G): CA 45.072 45.072 44.866 0.206 RESID 42 (G): H 8.879 8.879 8.248 0.631 RESID 43 (A): N 125.789 125.789 123.499 2.290 RESID 43 (A): HA 4.567 4.567 4.088 0.479 RESID 43 (A): C 177.165 177.165 176.182 0.983 RESID 43 (A): CA 52.625 52.625 52.949 -0.324 RESID 43 (A): CB 19.964 19.964 18.718 1.246 RESID 43 (A): H 8.200 8.200 7.542 0.658 N HA C CA CB H RESID 3 (N): 2.624 0.467 0.967 -0.552 0.603 0.327 RESID 4 (A): 3.824 0.034 0.480 0.945 0.359 -0.210 RESID 5 (Q): -2.447 0.050 0.491 0.391 0.624 -0.116 RESID 6 (L): 4.698 -0.443 1.027 1.274 -0.443 -0.126 RESID 7 (I): 4.018 -0.261 0.452 0.733 -0.454 -0.223 RESID 8 (E): 5.535 -0.124 0.997 0.841 -0.271 -0.113 RESID 9 (D): 3.427 0.250 -0.218 -0.647 0.395 0.173 RESID 10 (P): ----- 0.015 1.336 0.981 -0.227 ----- RESID 11 (L): -3.204 -0.032 0.776 1.263 -0.127 0.159 RESID 12 (D): -2.928 -0.015 0.395 0.798 -4.354 -0.328 RESID 13 (K): -1.547 0.041 ----- 0.652 -0.761 -0.200 RESID 14 (P): ----- 0.227 1.381 0.190 0.347 ----- RESID 15 (I): 0.225 -0.028 1.220 2.517 -0.084 0.055 RESID 16 (Q): 2.678 0.039 0.900 2.102 -0.482 0.039 RESID 17 (Y): 3.464 -0.552 -0.427 0.590 -2.946 -0.053 RESID 18 (R): 1.209 -0.017 0.850 0.375 -0.493 0.196 RESID 19 (V): 2.919 -0.328 0.881 0.396 0.806 0.222 RESID 20 (C): 4.448 -0.290 1.243 1.782 1.446 -0.018 RESID 21 (E): 5.509 0.228 -0.886 -0.424 0.132 0.479 RESID 22 (K): 6.541 0.183 0.333 0.521 0.927 1.353 RESID 23 (C): 4.447 0.007 1.438 0.835 2.303 0.702 RESID 24 (G): 6.621 ----- -0.338 0.887 ----- -0.357 RESID 25 (K): 2.819 0.020 0.219 3.378 0.474 0.192 RESID 26 (P): ----- 0.121 0.396 -0.183 0.343 ----- RESID 27 (L): 5.781 -0.172 0.136 0.453 0.729 0.296 RESID 28 (A): 4.107 -0.037 0.675 1.684 -0.900 0.372 RESID 29 (L): 0.992 0.204 0.200 0.001 0.116 -0.065 RESID 30 (T): -4.958 0.206 0.665 -1.784 0.876 -0.506 RESID 31 (A): 3.327 -0.285 1.515 0.521 1.780 0.102 RESID 32 (I): 0.351 0.248 0.197 0.332 -2.150 0.072 RESID 33 (V): 4.662 0.255 1.345 1.337 0.241 0.006 RESID 34 (D): 1.934 0.339 ----- -0.676 1.365 0.301 RESID 35 (H): -0.164 -0.127 -0.270 1.125 -1.218 0.067 RESID 36 (L): 5.946 0.723 1.891 0.556 1.228 0.338 RESID 37 (E): 1.999 0.028 ----- 1.023 0.286 0.308 RESID 38 (N): -1.849 ----- 1.452 1.004 2.329 0.161 RESID 39 (H): 0.769 0.621 -0.547 1.438 2.073 0.184 RESID 40 (C): 3.359 -0.594 2.042 3.927 1.167 -0.423 RESID 41 (A): 1.741 0.561 1.004 0.376 1.029 0.412 RESID 42 (G): 0.500 ----- -1.037 0.206 ----- 0.631 RESID 43 (A): 2.290 0.479 0.983 -0.324 1.246 0.658 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 38 Average Difference: -2.254 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 42 Average Difference: -0.088 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 39 Average Difference: -0.646 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 42 Average Difference: -0.763 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 40 Average Difference: -0.253 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 38 Average Difference: -0.133 +/- 0.354 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.393 0.644 RESID 2 (P): CA 63.812 63.812 63.631 0.181 RESID 2 (P): CB 32.090 32.090 32.029 0.061 RESID 3 (N): N 119.754 119.754 117.882 1.872 RESID 3 (N): HA 4.835 4.835 4.775 0.060 RESID 3 (N): C 175.190 175.190 174.264 0.926 RESID 3 (N): CA 53.478 53.478 52.300 1.178 RESID 3 (N): CB 38.721 38.721 39.741 -1.020 RESID 3 (N): H 8.491 8.491 8.059 0.432 RESID 4 (A): N 126.271 126.271 127.861 -1.590 RESID 4 (A): HA 4.413 4.413 4.399 0.014 RESID 4 (A): C 177.622 177.622 176.550 1.072 RESID 4 (A): CA 53.063 53.063 51.388 1.675 RESID 4 (A): CB 19.491 19.491 18.950 0.541 RESID 4 (A): H 8.131 8.131 8.542 -0.411 RESID 5 (Q): N 121.271 121.271 124.355 -3.084 RESID 5 (Q): HA 4.442 4.442 4.195 0.247 RESID 5 (Q): C 175.901 175.901 175.035 0.866 RESID 5 (Q): CA 56.008 56.008 55.826 0.182 RESID 5 (Q): CB 29.400 29.400 29.056 0.344 RESID 5 (Q): H 8.409 8.409 8.342 0.067 RESID 6 (L): N 125.819 125.819 125.693 0.126 RESID 6 (L): HA 4.502 4.502 4.611 -0.109 RESID 6 (L): C 177.094 177.094 176.886 0.208 RESID 6 (L): CA 55.454 55.454 53.642 1.812 RESID 6 (L): CB 42.451 42.451 43.320 -0.869 RESID 6 (L): H 8.335 8.335 8.457 -0.122 RESID 7 (I): N 124.628 124.628 119.721 4.907 RESID 7 (I): HA 4.316 4.316 4.284 0.032 RESID 7 (I): C 176.133 176.133 176.016 0.117 RESID 7 (I): CA 60.985 60.985 60.962 0.023 RESID 7 (I): CB 38.890 38.890 38.842 0.049 RESID 7 (I): H 8.265 8.265 8.264 0.001 RESID 8 (E): N 127.722 127.722 125.792 1.930 RESID 8 (E): HA 4.423 4.423 4.440 -0.017 RESID 8 (E): C 175.841 175.841 175.327 0.514 RESID 8 (E): CA 56.355 56.355 56.201 0.154 RESID 8 (E): CB 30.897 30.897 30.288 0.609 RESID 8 (E): H 8.578 8.578 8.631 -0.053 RESID 9 (D): N 126.139 126.139 123.402 2.737 RESID 9 (D): HA 5.007 5.007 4.870 0.137 RESID 9 (D): C 174.445 174.445 174.652 -0.207 RESID 9 (D): CA 52.343 52.343 52.163 0.180 RESID 9 (D): CB 41.626 41.626 41.440 0.186 RESID 9 (D): H 8.614 8.614 8.317 0.297 RESID 10 (P): HA 4.545 4.545 4.487 0.058 RESID 10 (P): C 177.478 177.478 176.003 1.475 RESID 10 (P): CA 63.727 63.727 62.718 1.009 RESID 10 (P): CB 32.335 32.335 32.624 -0.289 RESID 11 (L): N 122.716 122.716 121.978 0.738 RESID 11 (L): HA 4.407 4.407 4.414 -0.007 RESID 11 (L): C 177.629 177.629 176.887 0.742 RESID 11 (L): CA 55.695 55.695 55.030 0.665 RESID 11 (L): CB 42.089 42.089 42.232 -0.143 RESID 11 (L): H 8.527 8.527 8.327 0.200 RESID 12 (D): N 122.287 122.287 121.523 0.764 RESID 12 (D): HA 4.737 4.737 4.829 -0.092 RESID 12 (D): C 175.781 175.781 174.426 1.355 RESID 12 (D): CA 54.416 54.416 53.177 1.239 RESID 12 (D): CB 37.776 37.776 43.100 -5.324 RESID 12 (D): H 8.234 8.234 8.300 -0.066 RESID 13 (K): N 124.070 124.070 120.269 3.801 RESID 13 (K): HA 4.725 4.725 4.613 0.112 RESID 13 (K): CA 54.438 54.438 53.974 0.464 RESID 13 (K): CB 32.969 32.969 34.691 -1.722 RESID 13 (K): H 8.047 8.047 8.367 -0.320 RESID 14 (P): HA 4.586 4.586 4.528 0.058 RESID 14 (P): C 177.107 177.107 176.157 0.950 RESID 14 (P): CA 63.234 63.234 62.520 0.714 RESID 14 (P): CB 32.236 32.236 32.368 -0.132 RESID 15 (I): N 124.090 124.090 124.714 -0.624 RESID 15 (I): HA 4.182 4.182 3.973 0.209 RESID 15 (I): C 176.174 176.174 175.533 0.641 RESID 15 (I): CA 61.576 61.576 60.046 1.530 RESID 15 (I): CB 38.962 38.962 35.694 3.268 RESID 15 (I): H 8.387 8.387 8.420 -0.033 RESID 16 (Q): N 125.963 125.963 126.241 -0.278 RESID 16 (Q): HA 4.563 4.563 4.338 0.225 RESID 16 (Q): C 174.963 174.963 174.496 0.467 RESID 16 (Q): CA 55.581 55.581 53.965 1.615 RESID 16 (Q): CB 30.726 30.726 30.763 -0.037 RESID 16 (Q): H 8.427 8.427 7.857 0.570 RESID 17 (Y): N 122.442 122.442 118.404 4.038 RESID 17 (Y): HA 5.175 5.175 5.548 -0.373 RESID 17 (Y): C 175.592 175.592 176.332 -0.740 RESID 17 (Y): CA 57.170 57.170 56.630 0.540 RESID 17 (Y): CB 39.027 39.027 41.786 -2.759 RESID 17 (Y): H 8.367 8.367 8.338 0.029 RESID 18 (R): N 123.380 123.380 119.625 3.755 RESID 18 (R): HA 4.738 4.738 4.826 -0.088 RESID 18 (R): C 174.935 174.935 174.499 0.436 RESID 18 (R): CA 55.207 55.207 54.931 0.276 RESID 18 (R): CB 33.548 33.548 32.698 0.850 RESID 18 (R): H 9.222 9.222 9.232 -0.010 RESID 19 (V): N 124.734 124.734 119.408 5.326 RESID 19 (V): HA 4.306 4.306 4.532 -0.226 RESID 19 (V): C 176.354 176.354 175.727 0.627 RESID 19 (V): CA 62.035 62.035 61.357 0.678 RESID 19 (V): CB 32.971 32.971 32.460 0.511 RESID 19 (V): H 8.644 8.644 8.455 0.189 RESID 20 (C): N 132.149 132.149 126.166 5.983 RESID 20 (C): HA 4.316 4.316 4.553 -0.237 RESID 20 (C): C 177.863 177.863 176.841 1.022 RESID 20 (C): CA 60.555 60.555 59.017 1.538 RESID 20 (C): CB 30.645 30.645 28.604 2.041 RESID 20 (C): H 8.741 8.741 8.562 0.179 RESID 21 (E): N 133.421 133.421 128.080 5.341 RESID 21 (E): HA 4.265 4.265 4.055 0.210 RESID 21 (E): C 176.735 176.735 176.902 -0.167 RESID 21 (E): CA 59.015 59.015 59.509 -0.494 RESID 21 (E): CB 29.758 29.758 29.650 0.108 RESID 21 (E): H 9.511 9.511 9.042 0.469 RESID 22 (K): N 123.412 123.412 115.564 7.848 RESID 22 (K): HA 4.544 4.544 4.460 0.084 RESID 22 (K): C 177.684 177.684 177.760 -0.076 RESID 22 (K): CA 58.019 58.019 57.357 0.662 RESID 22 (K): CB 33.842 33.842 32.674 1.168 RESID 22 (K): H 9.432 9.432 8.065 1.367 RESID 23 (C): N 118.355 118.355 118.712 -0.357 RESID 23 (C): HA 5.149 5.149 4.723 0.425 RESID 23 (C): C 177.120 177.120 177.060 0.060 RESID 23 (C): CA 58.703 58.703 59.474 -0.771 RESID 23 (C): CB 33.201 33.201 27.869 5.332 RESID 23 (C): H 8.299 8.299 7.946 0.353 RESID 24 (G): N 115.011 115.011 109.151 5.860 RESID 24 (G): C 173.769 173.769 174.119 -0.350 RESID 24 (G): CA 46.499 46.499 45.874 0.625 RESID 24 (G): H 8.187 8.187 8.244 -0.057 RESID 25 (K): N 125.262 125.262 123.326 1.936 RESID 25 (K): HA 4.741 4.741 4.286 0.455 RESID 25 (K): C 174.609 174.609 174.511 0.098 RESID 25 (K): CA 56.281 56.281 55.335 0.946 RESID 25 (K): CB 33.294 33.294 32.227 1.067 RESID 25 (K): H 8.354 8.354 7.806 0.548 RESID 26 (P): HA 4.805 4.805 4.626 0.179 RESID 26 (P): C 176.638 176.638 175.847 0.791 RESID 26 (P): CA 62.515 62.515 62.382 0.133 RESID 26 (P): CB 31.705 31.705 32.148 -0.443 RESID 27 (L): N 127.332 127.332 125.487 1.845 RESID 27 (L): HA 4.711 4.711 4.683 0.028 RESID 27 (L): C 175.924 175.924 176.699 -0.775 RESID 27 (L): CA 53.193 53.193 52.894 0.299 RESID 27 (L): CB 45.217 45.217 43.948 1.269 RESID 27 (L): H 8.974 8.974 9.074 -0.100 RESID 28 (A): N 126.497 126.497 124.393 2.104 RESID 28 (A): HA 4.567 4.567 4.567 0.000 RESID 28 (A): C 179.666 179.666 179.130 0.536 RESID 28 (A): CA 52.205 52.205 51.518 0.687 RESID 28 (A): CB 18.852 18.852 19.707 -0.855 RESID 28 (A): H 8.672 8.672 8.513 0.159 RESID 29 (L): N 123.895 123.895 119.501 4.394 RESID 29 (L): HA 4.115 4.115 4.012 0.103 RESID 29 (L): C 179.332 179.332 178.073 1.259 RESID 29 (L): CA 58.118 58.118 57.699 0.419 RESID 29 (L): CB 41.711 41.711 41.548 0.163 RESID 29 (L): H 8.526 8.526 8.436 0.090 RESID 30 (T): N 107.587 107.587 112.248 -4.661 RESID 30 (T): HA 4.342 4.342 4.208 0.134 RESID 30 (T): C 174.990 174.990 175.320 -0.330 RESID 30 (T): CA 62.629 62.629 64.616 -1.987 RESID 30 (T): CB 69.141 69.141 68.922 0.219 RESID 30 (T): H 7.656 7.656 7.861 -0.205 RESID 31 (A): N 126.319 126.319 123.677 2.642 RESID 31 (A): HA 4.406 4.406 4.535 -0.129 RESID 31 (A): C 178.620 178.620 178.746 -0.126 RESID 31 (A): CA 52.191 52.191 53.356 -1.165 RESID 31 (A): CB 21.300 21.300 18.833 2.467 RESID 31 (A): H 8.144 8.144 7.664 0.480 RESID 32 (I): N 122.332 122.332 120.408 1.924 RESID 32 (I): HA 3.999 3.999 3.778 0.221 RESID 32 (I): C 176.477 176.477 176.823 -0.346 RESID 32 (I): CA 65.127 65.127 63.267 1.860 RESID 32 (I): CB 36.373 36.373 38.164 -1.791 RESID 32 (I): H 7.526 7.526 7.745 -0.219 RESID 33 (V): N 123.628 123.628 118.981 4.647 RESID 33 (V): HA 3.850 3.850 3.525 0.325 RESID 33 (V): C 178.366 178.366 177.762 0.604 RESID 33 (V): CA 67.418 67.418 67.425 -0.007 RESID 33 (V): CB 31.287 31.287 31.294 -0.007 RESID 33 (V): H 8.295 8.295 7.786 0.509 RESID 34 (D): N 121.374 121.374 118.869 2.505 RESID 34 (D): HA 4.558 4.558 4.232 0.326 RESID 34 (D): CA 57.287 57.287 57.459 -0.172 RESID 34 (D): CB 42.336 42.336 41.041 1.294 RESID 34 (D): H 8.414 8.414 8.248 0.166 RESID 35 (H): N 119.960 119.960 120.485 -0.525 RESID 35 (H): HA 4.309 4.309 4.504 -0.195 RESID 35 (H): C 177.297 177.297 177.483 -0.186 RESID 35 (H): CA 60.584 60.584 59.091 1.493 RESID 35 (H): CB 28.911 28.911 30.093 -1.182 RESID 35 (H): H 8.398 8.398 8.279 0.119 RESID 36 (L): N 121.821 121.821 118.563 3.258 RESID 36 (L): HA 4.115 4.115 3.341 0.774 RESID 36 (L): C 179.898 179.898 178.345 1.553 RESID 36 (L): CA 58.118 58.118 56.926 1.192 RESID 36 (L): CB 42.456 42.456 41.232 1.224 RESID 36 (L): H 8.743 8.743 8.425 0.318 RESID 37 (E): N 119.779 119.779 118.082 1.697 RESID 37 (E): HA 4.190 4.190 4.117 0.073 RESID 37 (E): CA 59.098 59.098 58.483 0.615 RESID 37 (E): CB 30.607 30.607 30.059 0.548 RESID 37 (E): H 8.426 8.426 8.189 0.237 RESID 38 (N): N 113.867 113.867 115.373 -1.506 RESID 38 (N): C 176.831 176.831 175.108 1.723 RESID 38 (N): CA 54.069 54.069 52.256 1.813 RESID 38 (N): CB 41.374 41.374 38.989 2.385 RESID 38 (N): H 7.858 7.858 7.748 0.110 RESID 39 (H): N 118.394 118.394 119.086 -0.692 RESID 39 (H): HA 4.979 4.979 4.427 0.552 RESID 39 (H): C 174.198 174.198 174.616 -0.418 RESID 39 (H): CA 56.296 56.296 55.272 1.024 RESID 39 (H): CB 32.367 32.367 29.008 3.359 RESID 39 (H): H 8.094 8.094 8.035 0.059 RESID 40 (C): N 124.402 124.402 124.072 0.330 RESID 40 (C): HA 3.854 3.854 4.589 -0.735 RESID 40 (C): C 176.038 176.038 174.484 1.554 RESID 40 (C): CA 61.530 61.530 57.435 4.095 RESID 40 (C): CB 29.552 29.552 28.990 0.562 RESID 40 (C): H 8.012 8.012 8.374 -0.362 RESID 41 (A): N 132.216 132.216 127.412 4.804 RESID 41 (A): HA 4.521 4.521 4.131 0.390 RESID 41 (A): C 178.363 178.363 178.072 0.291 RESID 41 (A): CA 53.010 53.010 53.533 -0.523 RESID 41 (A): CB 19.514 19.514 18.732 0.782 RESID 41 (A): H 8.825 8.825 8.544 0.281 RESID 42 (G): N 111.388 111.388 110.931 0.457 RESID 42 (G): C 173.234 173.234 174.295 -1.061 RESID 42 (G): CA 45.072 45.072 44.539 0.533 RESID 42 (G): H 8.879 8.879 8.591 0.288 RESID 43 (A): N 125.789 125.789 125.486 0.303 RESID 43 (A): HA 4.567 4.567 4.633 -0.066 RESID 43 (A): C 177.165 177.165 176.694 0.471 RESID 43 (A): CA 52.625 52.625 51.989 0.636 RESID 43 (A): CB 19.964 19.964 19.362 0.602 RESID 43 (A): H 8.200 8.200 7.673 0.527 N HA C CA CB H RESID 3 (N): 1.872 0.060 0.926 1.178 -1.020 0.432 RESID 4 (A): -1.590 0.014 1.072 1.675 0.541 -0.411 RESID 5 (Q): -3.084 0.247 0.866 0.182 0.344 0.067 RESID 6 (L): 0.126 -0.109 0.208 1.812 -0.869 -0.122 RESID 7 (I): 4.907 0.032 0.117 0.023 0.049 0.001 RESID 8 (E): 1.930 -0.017 0.514 0.154 0.609 -0.053 RESID 9 (D): 2.737 0.137 -0.207 0.180 0.186 0.297 RESID 10 (P): ----- 0.058 1.475 1.009 -0.289 ----- RESID 11 (L): 0.738 -0.007 0.742 0.665 -0.143 0.200 RESID 12 (D): 0.764 -0.092 1.355 1.239 -5.324 -0.066 RESID 13 (K): 3.801 0.112 ----- 0.464 -1.722 -0.320 RESID 14 (P): ----- 0.058 0.950 0.714 -0.132 ----- RESID 15 (I): -0.624 0.209 0.641 1.530 3.268 -0.033 RESID 16 (Q): -0.278 0.225 0.467 1.615 -0.037 0.570 RESID 17 (Y): 4.038 -0.373 -0.740 0.540 -2.759 0.029 RESID 18 (R): 3.755 -0.088 0.436 0.276 0.850 -0.010 RESID 19 (V): 5.326 -0.226 0.627 0.678 0.511 0.189 RESID 20 (C): 5.983 -0.237 1.022 1.538 2.041 0.179 RESID 21 (E): 5.341 0.210 -0.167 -0.494 0.108 0.469 RESID 22 (K): 7.848 0.084 -0.076 0.662 1.168 1.367 RESID 23 (C): -0.357 0.425 0.060 -0.771 5.332 0.353 RESID 24 (G): 5.860 ----- -0.350 0.625 ----- -0.057 RESID 25 (K): 1.936 0.455 0.098 0.946 1.067 0.548 RESID 26 (P): ----- 0.179 0.791 0.133 -0.443 ----- RESID 27 (L): 1.845 0.028 -0.775 0.299 1.269 -0.100 RESID 28 (A): 2.104 0.000 0.536 0.687 -0.855 0.159 RESID 29 (L): 4.394 0.103 1.259 0.419 0.163 0.090 RESID 30 (T): -4.661 0.134 -0.330 -1.987 0.219 -0.205 RESID 31 (A): 2.642 -0.129 -0.126 -1.165 2.467 0.480 RESID 32 (I): 1.924 0.221 -0.346 1.860 -1.791 -0.219 RESID 33 (V): 4.647 0.325 0.604 -0.007 -0.007 0.509 RESID 34 (D): 2.505 0.326 ----- -0.172 1.294 0.166 RESID 35 (H): -0.525 -0.195 -0.186 1.493 -1.182 0.119 RESID 36 (L): 3.258 0.774 1.553 1.192 1.224 0.318 RESID 37 (E): 1.697 0.073 ----- 0.615 0.548 0.237 RESID 38 (N): -1.506 ----- 1.723 1.813 2.385 0.110 RESID 39 (H): -0.692 0.552 -0.418 1.024 3.359 0.059 RESID 40 (C): 0.330 -0.735 1.554 4.095 0.562 -0.362 RESID 41 (A): 4.804 0.390 0.291 -0.523 0.782 0.281 RESID 42 (G): 0.457 ----- -1.061 0.533 ----- 0.288 RESID 43 (A): 0.303 -0.066 0.471 0.636 0.602 0.527 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 38 Average Difference: -1.962 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 42 Average Difference: -0.118 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 39 Average Difference: -0.416 +/- 0.695 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 42 Average Difference: -0.656 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.757 ppm Count: 40 Average Difference: -0.361 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 38 Average Difference: -0.160 +/- 0.327 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 177.011 0.026 RESID 2 (P): CA 63.812 63.812 65.022 -1.210 RESID 2 (P): CB 32.090 32.090 31.861 0.229 RESID 3 (N): N 119.754 119.754 115.049 4.705 RESID 3 (N): HA 4.835 4.835 4.608 0.227 RESID 3 (N): C 175.190 175.190 174.815 0.375 RESID 3 (N): CA 53.478 53.478 53.222 0.256 RESID 3 (N): CB 38.721 38.721 38.607 0.114 RESID 3 (N): H 8.491 8.491 8.331 0.160 RESID 4 (A): N 126.271 126.271 120.539 5.732 RESID 4 (A): HA 4.413 4.413 4.035 0.378 RESID 4 (A): C 177.622 177.622 176.618 1.004 RESID 4 (A): CA 53.063 53.063 52.605 0.458 RESID 4 (A): CB 19.491 19.491 18.529 0.962 RESID 4 (A): H 8.131 8.131 7.790 0.341 RESID 5 (Q): N 121.271 121.271 121.451 -0.180 RESID 5 (Q): HA 4.442 4.442 4.325 0.117 RESID 5 (Q): C 175.901 175.901 175.238 0.663 RESID 5 (Q): CA 56.008 56.008 55.769 0.239 RESID 5 (Q): CB 29.400 29.400 29.136 0.264 RESID 5 (Q): H 8.409 8.409 8.474 -0.065 RESID 6 (L): N 125.819 125.819 125.569 0.250 RESID 6 (L): HA 4.502 4.502 4.700 -0.198 RESID 6 (L): C 177.094 177.094 175.585 1.509 RESID 6 (L): CA 55.454 55.454 54.553 0.901 RESID 6 (L): CB 42.451 42.451 44.020 -1.569 RESID 6 (L): H 8.335 8.335 8.476 -0.141 RESID 7 (I): N 124.628 124.628 125.169 -0.541 RESID 7 (I): HA 4.316 4.316 4.444 -0.128 RESID 7 (I): C 176.133 176.133 175.472 0.661 RESID 7 (I): CA 60.985 60.985 60.668 0.317 RESID 7 (I): CB 38.890 38.890 39.667 -0.777 RESID 7 (I): H 8.265 8.265 8.427 -0.162 RESID 8 (E): N 127.722 127.722 127.642 0.080 RESID 8 (E): HA 4.423 4.423 4.213 0.210 RESID 8 (E): C 175.841 175.841 175.150 0.691 RESID 8 (E): CA 56.355 56.355 56.493 -0.138 RESID 8 (E): CB 30.897 30.897 30.002 0.895 RESID 8 (E): H 8.578 8.578 8.548 0.030 RESID 9 (D): N 126.139 126.139 123.488 2.651 RESID 9 (D): HA 5.007 5.007 4.678 0.329 RESID 9 (D): C 174.445 174.445 174.760 -0.315 RESID 9 (D): CA 52.343 52.343 52.267 0.076 RESID 9 (D): CB 41.626 41.626 40.752 0.874 RESID 9 (D): H 8.614 8.614 8.218 0.396 RESID 10 (P): HA 4.545 4.545 4.364 0.181 RESID 10 (P): C 177.478 177.478 176.789 0.689 RESID 10 (P): CA 63.727 63.727 62.425 1.302 RESID 10 (P): CB 32.335 32.335 32.424 -0.089 RESID 11 (L): N 122.716 122.716 123.655 -0.939 RESID 11 (L): HA 4.407 4.407 4.499 -0.092 RESID 11 (L): C 177.629 177.629 176.549 1.080 RESID 11 (L): CA 55.695 55.695 54.963 0.732 RESID 11 (L): CB 42.089 42.089 39.734 2.355 RESID 11 (L): H 8.527 8.527 8.504 0.023 RESID 12 (D): N 122.287 122.287 121.528 0.759 RESID 12 (D): HA 4.737 4.737 4.677 0.060 RESID 12 (D): C 175.781 175.781 175.945 -0.164 RESID 12 (D): CA 54.416 54.416 53.730 0.686 RESID 12 (D): CB 37.776 37.776 41.736 -3.960 RESID 12 (D): H 8.234 8.234 8.233 0.001 RESID 13 (K): N 124.070 124.070 121.727 2.343 RESID 13 (K): HA 4.725 4.725 4.573 0.152 RESID 13 (K): CA 54.438 54.438 54.199 0.239 RESID 13 (K): CB 32.969 32.969 32.693 0.276 RESID 13 (K): H 8.047 8.047 7.906 0.141 RESID 14 (P): HA 4.586 4.586 4.523 0.063 RESID 14 (P): C 177.107 177.107 175.443 1.664 RESID 14 (P): CA 63.234 63.234 62.655 0.579 RESID 14 (P): CB 32.236 32.236 32.100 0.136 RESID 15 (I): N 124.090 124.090 123.369 0.721 RESID 15 (I): HA 4.182 4.182 4.142 0.040 RESID 15 (I): C 176.174 176.174 174.773 1.401 RESID 15 (I): CA 61.576 61.576 59.054 2.522 RESID 15 (I): CB 38.962 38.962 40.572 -1.610 RESID 15 (I): H 8.387 8.387 8.263 0.124 RESID 16 (Q): N 125.963 125.963 121.800 4.163 RESID 16 (Q): HA 4.563 4.563 3.922 0.641 RESID 16 (Q): C 174.963 174.963 174.724 0.239 RESID 16 (Q): CA 55.581 55.581 55.324 0.257 RESID 16 (Q): CB 30.726 30.726 29.640 1.086 RESID 16 (Q): H 8.427 8.427 8.326 0.101 RESID 17 (Y): N 122.442 122.442 117.966 4.476 RESID 17 (Y): HA 5.175 5.175 5.458 -0.283 RESID 17 (Y): C 175.592 175.592 176.191 -0.599 RESID 17 (Y): CA 57.170 57.170 56.619 0.551 RESID 17 (Y): CB 39.027 39.027 41.815 -2.788 RESID 17 (Y): H 8.367 8.367 8.230 0.137 RESID 18 (R): N 123.380 123.380 120.031 3.349 RESID 18 (R): HA 4.738 4.738 4.863 -0.125 RESID 18 (R): C 174.935 174.935 174.204 0.731 RESID 18 (R): CA 55.207 55.207 54.606 0.601 RESID 18 (R): CB 33.548 33.548 33.568 -0.020 RESID 18 (R): H 9.222 9.222 9.277 -0.055 RESID 19 (V): N 124.734 124.734 118.527 6.207 RESID 19 (V): HA 4.306 4.306 4.724 -0.418 RESID 19 (V): C 176.354 176.354 175.764 0.590 RESID 19 (V): CA 62.035 62.035 60.009 2.026 RESID 19 (V): CB 32.971 32.971 32.440 0.531 RESID 19 (V): H 8.644 8.644 8.387 0.257 RESID 20 (C): N 132.149 132.149 126.740 5.409 RESID 20 (C): HA 4.316 4.316 4.462 -0.146 RESID 20 (C): C 177.863 177.863 176.784 1.079 RESID 20 (C): CA 60.555 60.555 59.526 1.029 RESID 20 (C): CB 30.645 30.645 28.702 1.943 RESID 20 (C): H 8.741 8.741 8.577 0.164 RESID 21 (E): N 133.421 133.421 128.605 4.816 RESID 21 (E): HA 4.265 4.265 3.952 0.313 RESID 21 (E): C 176.735 176.735 177.384 -0.649 RESID 21 (E): CA 59.015 59.015 59.333 -0.318 RESID 21 (E): CB 29.758 29.758 29.721 0.037 RESID 21 (E): H 9.511 9.511 8.989 0.522 RESID 22 (K): N 123.412 123.412 117.929 5.483 RESID 22 (K): HA 4.544 4.544 4.274 0.270 RESID 22 (K): C 177.684 177.684 177.915 -0.231 RESID 22 (K): CA 58.019 58.019 58.377 -0.358 RESID 22 (K): CB 33.842 33.842 33.287 0.555 RESID 22 (K): H 9.432 9.432 8.084 1.348 RESID 23 (C): N 118.355 118.355 115.987 2.368 RESID 23 (C): HA 5.149 5.149 4.805 0.344 RESID 23 (C): C 177.120 177.120 176.067 1.053 RESID 23 (C): CA 58.703 58.703 58.972 -0.269 RESID 23 (C): CB 33.201 33.201 29.134 4.067 RESID 23 (C): H 8.299 8.299 7.945 0.354 RESID 24 (G): N 115.011 115.011 108.802 6.209 RESID 24 (G): C 173.769 173.769 173.653 0.116 RESID 24 (G): CA 46.499 46.499 45.520 0.979 RESID 24 (G): H 8.187 8.187 8.283 -0.096 RESID 25 (K): N 125.262 125.262 121.298 3.964 RESID 25 (K): HA 4.741 4.741 4.735 0.006 RESID 25 (K): C 174.609 174.609 174.644 -0.035 RESID 25 (K): CA 56.281 56.281 52.940 3.341 RESID 25 (K): CB 33.294 33.294 32.903 0.391 RESID 25 (K): H 8.354 8.354 8.140 0.214 RESID 26 (P): HA 4.805 4.805 4.800 0.005 RESID 26 (P): C 176.638 176.638 176.381 0.257 RESID 26 (P): CA 62.515 62.515 62.566 -0.051 RESID 26 (P): CB 31.705 31.705 31.029 0.676 RESID 27 (L): N 127.332 127.332 121.184 6.148 RESID 27 (L): HA 4.711 4.711 4.907 -0.196 RESID 27 (L): C 175.924 175.924 175.683 0.241 RESID 27 (L): CA 53.193 53.193 52.852 0.341 RESID 27 (L): CB 45.217 45.217 44.812 0.405 RESID 27 (L): H 8.974 8.974 8.912 0.062 RESID 28 (A): N 126.497 126.497 123.870 2.627 RESID 28 (A): HA 4.567 4.567 4.634 -0.067 RESID 28 (A): C 179.666 179.666 179.384 0.282 RESID 28 (A): CA 52.205 52.205 51.559 0.646 RESID 28 (A): CB 18.852 18.852 19.642 -0.790 RESID 28 (A): H 8.672 8.672 8.590 0.082 RESID 29 (L): N 123.895 123.895 121.754 2.141 RESID 29 (L): HA 4.115 4.115 4.004 0.111 RESID 29 (L): C 179.332 179.332 178.972 0.360 RESID 29 (L): CA 58.118 58.118 57.998 0.120 RESID 29 (L): CB 41.711 41.711 41.399 0.312 RESID 29 (L): H 8.526 8.526 8.627 -0.101 RESID 30 (T): N 107.587 107.587 108.276 -0.689 RESID 30 (T): HA 4.342 4.342 4.242 0.100 RESID 30 (T): C 174.990 174.990 174.926 0.064 RESID 30 (T): CA 62.629 62.629 63.667 -1.038 RESID 30 (T): CB 69.141 69.141 68.403 0.738 RESID 30 (T): H 7.656 7.656 8.044 -0.388 RESID 31 (A): N 126.319 126.319 123.813 2.506 RESID 31 (A): HA 4.406 4.406 4.609 -0.203 RESID 31 (A): C 178.620 178.620 178.132 0.488 RESID 31 (A): CA 52.191 52.191 52.062 0.129 RESID 31 (A): CB 21.300 21.300 18.527 2.773 RESID 31 (A): H 8.144 8.144 7.896 0.248 RESID 32 (I): N 122.332 122.332 120.497 1.835 RESID 32 (I): HA 3.999 3.999 3.758 0.241 RESID 32 (I): C 176.477 176.477 176.844 -0.367 RESID 32 (I): CA 65.127 65.127 63.580 1.548 RESID 32 (I): CB 36.373 36.373 38.042 -1.669 RESID 32 (I): H 7.526 7.526 7.517 0.009 RESID 33 (V): N 123.628 123.628 119.178 4.450 RESID 33 (V): HA 3.850 3.850 3.568 0.282 RESID 33 (V): C 178.366 178.366 177.211 1.155 RESID 33 (V): CA 67.418 67.418 66.620 0.798 RESID 33 (V): CB 31.287 31.287 31.538 -0.251 RESID 33 (V): H 8.295 8.295 8.079 0.216 RESID 34 (D): N 121.374 121.374 118.243 3.131 RESID 34 (D): HA 4.558 4.558 4.259 0.299 RESID 34 (D): CA 57.287 57.287 57.665 -0.378 RESID 34 (D): CB 42.336 42.336 40.846 1.490 RESID 34 (D): H 8.414 8.414 7.885 0.529 RESID 35 (H): N 119.960 119.960 119.155 0.805 RESID 35 (H): HA 4.309 4.309 4.292 0.017 RESID 35 (H): C 177.297 177.297 177.406 -0.109 RESID 35 (H): CA 60.584 60.584 59.327 1.257 RESID 35 (H): CB 28.911 28.911 30.113 -1.202 RESID 35 (H): H 8.398 8.398 8.066 0.332 RESID 36 (L): N 121.821 121.821 118.323 3.498 RESID 36 (L): HA 4.115 4.115 3.318 0.797 RESID 36 (L): C 179.898 179.898 177.738 2.160 RESID 36 (L): CA 58.118 58.118 57.021 1.097 RESID 36 (L): CB 42.456 42.456 42.040 0.416 RESID 36 (L): H 8.743 8.743 8.126 0.617 RESID 37 (E): N 119.779 119.779 116.156 3.623 RESID 37 (E): HA 4.190 4.190 4.160 0.030 RESID 37 (E): CA 59.098 59.098 58.053 1.045 RESID 37 (E): CB 30.607 30.607 29.874 0.733 RESID 37 (E): H 8.426 8.426 7.935 0.491 RESID 38 (N): N 113.867 113.867 116.054 -2.187 RESID 38 (N): C 176.831 176.831 175.344 1.487 RESID 38 (N): CA 54.069 54.069 53.419 0.650 RESID 38 (N): CB 41.374 41.374 39.949 1.425 RESID 38 (N): H 7.858 7.858 7.551 0.307 RESID 39 (H): N 118.394 118.394 118.553 -0.159 RESID 39 (H): HA 4.979 4.979 4.492 0.487 RESID 39 (H): C 174.198 174.198 174.680 -0.482 RESID 39 (H): CA 56.296 56.296 54.730 1.566 RESID 39 (H): CB 32.367 32.367 30.864 1.503 RESID 39 (H): H 8.094 8.094 8.049 0.045 RESID 40 (C): N 124.402 124.402 120.245 4.157 RESID 40 (C): HA 3.854 3.854 4.577 -0.723 RESID 40 (C): C 176.038 176.038 173.948 2.090 RESID 40 (C): CA 61.530 61.530 57.737 3.793 RESID 40 (C): CB 29.552 29.552 29.157 0.395 RESID 40 (C): H 8.012 8.012 8.141 -0.129 RESID 41 (A): N 132.216 132.216 127.431 4.785 RESID 41 (A): HA 4.521 4.521 4.271 0.250 RESID 41 (A): C 178.363 178.363 178.140 0.223 RESID 41 (A): CA 53.010 53.010 51.844 1.166 RESID 41 (A): CB 19.514 19.514 19.477 0.037 RESID 41 (A): H 8.825 8.825 8.227 0.598 RESID 42 (G): N 111.388 111.388 111.182 0.206 RESID 42 (G): C 173.234 173.234 173.849 -0.615 RESID 42 (G): CA 45.072 45.072 45.154 -0.082 RESID 42 (G): H 8.879 8.879 8.894 -0.015 RESID 43 (A): N 125.789 125.789 123.173 2.616 RESID 43 (A): HA 4.567 4.567 4.774 -0.207 RESID 43 (A): C 177.165 177.165 175.889 1.276 RESID 43 (A): CA 52.625 52.625 51.412 1.213 RESID 43 (A): CB 19.964 19.964 20.749 -0.785 RESID 43 (A): H 8.200 8.200 7.273 0.927 N HA C CA CB H RESID 3 (N): 4.705 0.227 0.375 0.256 0.114 0.160 RESID 4 (A): 5.732 0.378 1.004 0.458 0.962 0.341 RESID 5 (Q): -0.180 0.117 0.663 0.239 0.264 -0.065 RESID 6 (L): 0.250 -0.198 1.509 0.901 -1.569 -0.141 RESID 7 (I): -0.541 -0.128 0.661 0.317 -0.777 -0.162 RESID 8 (E): 0.080 0.210 0.691 -0.138 0.895 0.030 RESID 9 (D): 2.651 0.329 -0.315 0.076 0.874 0.396 RESID 10 (P): ----- 0.181 0.689 1.302 -0.089 ----- RESID 11 (L): -0.939 -0.092 1.080 0.732 2.355 0.023 RESID 12 (D): 0.759 0.060 -0.164 0.686 -3.960 0.001 RESID 13 (K): 2.343 0.152 ----- 0.239 0.276 0.141 RESID 14 (P): ----- 0.063 1.664 0.579 0.136 ----- RESID 15 (I): 0.721 0.040 1.401 2.522 -1.610 0.124 RESID 16 (Q): 4.163 0.641 0.239 0.257 1.086 0.101 RESID 17 (Y): 4.476 -0.283 -0.599 0.551 -2.788 0.137 RESID 18 (R): 3.349 -0.125 0.731 0.601 -0.020 -0.055 RESID 19 (V): 6.207 -0.418 0.590 2.026 0.531 0.257 RESID 20 (C): 5.409 -0.146 1.079 1.029 1.943 0.164 RESID 21 (E): 4.816 0.313 -0.649 -0.318 0.037 0.522 RESID 22 (K): 5.483 0.270 -0.231 -0.358 0.555 1.348 RESID 23 (C): 2.368 0.344 1.053 -0.269 4.067 0.354 RESID 24 (G): 6.209 ----- 0.116 0.979 ----- -0.096 RESID 25 (K): 3.964 0.006 -0.035 3.341 0.391 0.214 RESID 26 (P): ----- 0.005 0.257 -0.051 0.676 ----- RESID 27 (L): 6.148 -0.196 0.241 0.341 0.405 0.062 RESID 28 (A): 2.627 -0.067 0.282 0.646 -0.790 0.082 RESID 29 (L): 2.141 0.111 0.360 0.120 0.312 -0.101 RESID 30 (T): -0.689 0.100 0.064 -1.038 0.738 -0.388 RESID 31 (A): 2.506 -0.203 0.488 0.129 2.773 0.248 RESID 32 (I): 1.835 0.241 -0.367 1.548 -1.669 0.009 RESID 33 (V): 4.450 0.282 1.155 0.798 -0.251 0.216 RESID 34 (D): 3.131 0.299 ----- -0.378 1.490 0.529 RESID 35 (H): 0.805 0.017 -0.109 1.257 -1.202 0.332 RESID 36 (L): 3.498 0.797 2.160 1.097 0.416 0.617 RESID 37 (E): 3.623 0.030 ----- 1.045 0.733 0.491 RESID 38 (N): -2.187 ----- 1.487 0.650 1.425 0.307 RESID 39 (H): -0.159 0.487 -0.482 1.566 1.503 0.045 RESID 40 (C): 4.157 -0.723 2.090 3.793 0.395 -0.129 RESID 41 (A): 4.785 0.250 0.223 1.166 0.037 0.598 RESID 42 (G): 0.206 ----- -0.615 -0.082 ----- -0.015 RESID 43 (A): 2.616 -0.207 1.276 1.213 -0.785 0.927 DATA CS_STAT_INFO N RMS: 3.503 ppm Count: 38 Average Difference: -2.672 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 42 Average Difference: -0.116 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 39 Average Difference: -0.515 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 42 Average Difference: -0.681 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 40 Average Difference: -0.253 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 38 Average Difference: -0.201 +/- 0.324 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 175.808 1.229 RESID 2 (P): CA 63.812 63.812 63.428 0.384 RESID 2 (P): CB 32.090 32.090 32.423 -0.334 RESID 3 (N): N 119.754 119.754 117.594 2.160 RESID 3 (N): HA 4.835 4.835 4.702 0.133 RESID 3 (N): C 175.190 175.190 173.694 1.496 RESID 3 (N): CA 53.478 53.478 52.576 0.902 RESID 3 (N): CB 38.721 38.721 41.232 -2.511 RESID 3 (N): H 8.491 8.491 7.693 0.798 RESID 4 (A): N 126.271 126.271 124.299 1.972 RESID 4 (A): HA 4.413 4.413 4.235 0.178 RESID 4 (A): C 177.622 177.622 176.709 0.913 RESID 4 (A): CA 53.063 53.063 52.080 0.983 RESID 4 (A): CB 19.491 19.491 19.546 -0.055 RESID 4 (A): H 8.131 8.131 8.306 -0.175 RESID 5 (Q): N 121.271 121.271 119.890 1.381 RESID 5 (Q): HA 4.442 4.442 4.224 0.218 RESID 5 (Q): C 175.901 175.901 175.747 0.154 RESID 5 (Q): CA 56.008 56.008 55.713 0.295 RESID 5 (Q): CB 29.400 29.400 29.375 0.025 RESID 5 (Q): H 8.409 8.409 8.341 0.068 RESID 6 (L): N 125.819 125.819 126.505 -0.686 RESID 6 (L): HA 4.502 4.502 4.388 0.114 RESID 6 (L): C 177.094 177.094 176.174 0.920 RESID 6 (L): CA 55.454 55.454 55.242 0.212 RESID 6 (L): CB 42.451 42.451 42.380 0.071 RESID 6 (L): H 8.335 8.335 8.475 -0.140 RESID 7 (I): N 124.628 124.628 126.136 -1.508 RESID 7 (I): HA 4.316 4.316 4.339 -0.023 RESID 7 (I): C 176.133 176.133 175.295 0.838 RESID 7 (I): CA 60.985 60.985 59.526 1.459 RESID 7 (I): CB 38.890 38.890 38.006 0.884 RESID 7 (I): H 8.265 8.265 8.332 -0.067 RESID 8 (E): N 127.722 127.722 127.566 0.156 RESID 8 (E): HA 4.423 4.423 4.253 0.170 RESID 8 (E): C 175.841 175.841 175.915 -0.074 RESID 8 (E): CA 56.355 56.355 56.577 -0.222 RESID 8 (E): CB 30.897 30.897 30.492 0.405 RESID 8 (E): H 8.578 8.578 8.384 0.194 RESID 9 (D): N 126.139 126.139 125.381 0.758 RESID 9 (D): HA 5.007 5.007 4.787 0.220 RESID 9 (D): C 174.445 174.445 174.614 -0.169 RESID 9 (D): CA 52.343 52.343 51.625 0.718 RESID 9 (D): CB 41.626 41.626 41.588 0.038 RESID 9 (D): H 8.614 8.614 8.415 0.199 RESID 10 (P): HA 4.545 4.545 4.536 0.009 RESID 10 (P): C 177.478 177.478 176.155 1.323 RESID 10 (P): CA 63.727 63.727 62.596 1.131 RESID 10 (P): CB 32.335 32.335 32.385 -0.050 RESID 11 (L): N 122.716 122.716 121.679 1.037 RESID 11 (L): HA 4.407 4.407 4.809 -0.402 RESID 11 (L): C 177.629 177.629 175.890 1.739 RESID 11 (L): CA 55.695 55.695 54.234 1.461 RESID 11 (L): CB 42.089 42.089 41.255 0.834 RESID 11 (L): H 8.527 8.527 8.291 0.236 RESID 12 (D): N 122.287 122.287 123.868 -1.581 RESID 12 (D): HA 4.737 4.737 4.624 0.113 RESID 12 (D): C 175.781 175.781 176.448 -0.667 RESID 12 (D): CA 54.416 54.416 54.487 -0.071 RESID 12 (D): CB 37.776 37.776 41.901 -4.125 RESID 12 (D): H 8.234 8.234 8.993 -0.759 RESID 13 (K): N 124.070 124.070 121.121 2.949 RESID 13 (K): HA 4.725 4.725 4.704 0.021 RESID 13 (K): CA 54.438 54.438 53.792 0.646 RESID 13 (K): CB 32.969 32.969 33.120 -0.151 RESID 13 (K): H 8.047 8.047 8.241 -0.194 RESID 14 (P): HA 4.586 4.586 4.500 0.086 RESID 14 (P): C 177.107 177.107 175.828 1.279 RESID 14 (P): CA 63.234 63.234 62.798 0.436 RESID 14 (P): CB 32.236 32.236 32.177 0.059 RESID 15 (I): N 124.090 124.090 125.140 -1.050 RESID 15 (I): HA 4.182 4.182 4.072 0.110 RESID 15 (I): C 176.174 176.174 175.313 0.861 RESID 15 (I): CA 61.576 61.576 59.412 2.164 RESID 15 (I): CB 38.962 38.962 36.970 1.992 RESID 15 (I): H 8.387 8.387 8.355 0.032 RESID 16 (Q): N 125.963 125.963 125.180 0.783 RESID 16 (Q): HA 4.563 4.563 4.520 0.043 RESID 16 (Q): C 174.963 174.963 173.990 0.973 RESID 16 (Q): CA 55.581 55.581 53.117 2.464 RESID 16 (Q): CB 30.726 30.726 31.454 -0.728 RESID 16 (Q): H 8.427 8.427 8.323 0.103 RESID 17 (Y): N 122.442 122.442 119.756 2.686 RESID 17 (Y): HA 5.175 5.175 5.352 -0.177 RESID 17 (Y): C 175.592 175.592 175.675 -0.083 RESID 17 (Y): CA 57.170 57.170 56.972 0.198 RESID 17 (Y): CB 39.027 39.027 40.261 -1.234 RESID 17 (Y): H 8.367 8.367 8.491 -0.124 RESID 18 (R): N 123.380 123.380 125.049 -1.669 RESID 18 (R): HA 4.738 4.738 4.804 -0.066 RESID 18 (R): C 174.935 174.935 174.521 0.414 RESID 18 (R): CA 55.207 55.207 54.033 1.174 RESID 18 (R): CB 33.548 33.548 34.518 -0.970 RESID 18 (R): H 9.222 9.222 9.163 0.059 RESID 19 (V): N 124.734 124.734 120.503 4.231 RESID 19 (V): HA 4.306 4.306 4.627 -0.321 RESID 19 (V): C 176.354 176.354 175.646 0.708 RESID 19 (V): CA 62.035 62.035 60.100 1.935 RESID 19 (V): CB 32.971 32.971 32.232 0.739 RESID 19 (V): H 8.644 8.644 8.295 0.349 RESID 20 (C): N 132.149 132.149 126.363 5.786 RESID 20 (C): HA 4.316 4.316 4.623 -0.307 RESID 20 (C): C 177.863 177.863 176.616 1.247 RESID 20 (C): CA 60.555 60.555 58.513 2.042 RESID 20 (C): CB 30.645 30.645 29.452 1.193 RESID 20 (C): H 8.741 8.741 8.656 0.085 RESID 21 (E): N 133.421 133.421 127.600 5.821 RESID 21 (E): HA 4.265 4.265 4.007 0.258 RESID 21 (E): C 176.735 176.735 176.946 -0.211 RESID 21 (E): CA 59.015 59.015 59.566 -0.551 RESID 21 (E): CB 29.758 29.758 29.689 0.069 RESID 21 (E): H 9.511 9.511 8.998 0.513 RESID 22 (K): N 123.412 123.412 115.056 8.356 RESID 22 (K): HA 4.544 4.544 4.504 0.040 RESID 22 (K): C 177.684 177.684 177.431 0.253 RESID 22 (K): CA 58.019 58.019 56.949 1.070 RESID 22 (K): CB 33.842 33.842 32.692 1.150 RESID 22 (K): H 9.432 9.432 8.294 1.138 RESID 23 (C): N 118.355 118.355 116.691 1.664 RESID 23 (C): HA 5.149 5.149 4.822 0.327 RESID 23 (C): C 177.120 177.120 175.693 1.427 RESID 23 (C): CA 58.703 58.703 58.335 0.368 RESID 23 (C): CB 33.201 33.201 29.633 3.568 RESID 23 (C): H 8.299 8.299 7.713 0.586 RESID 24 (G): N 115.011 115.011 107.956 7.055 RESID 24 (G): C 173.769 173.769 173.826 -0.057 RESID 24 (G): CA 46.499 46.499 45.713 0.786 RESID 24 (G): H 8.187 8.187 8.161 0.026 RESID 25 (K): N 125.262 125.262 121.204 4.058 RESID 25 (K): HA 4.741 4.741 4.783 -0.042 RESID 25 (K): C 174.609 174.609 174.607 0.002 RESID 25 (K): CA 56.281 56.281 52.981 3.300 RESID 25 (K): CB 33.294 33.294 33.344 -0.050 RESID 25 (K): H 8.354 8.354 8.128 0.226 RESID 26 (P): HA 4.805 4.805 4.837 -0.032 RESID 26 (P): C 176.638 176.638 176.333 0.305 RESID 26 (P): CA 62.515 62.515 62.505 0.010 RESID 26 (P): CB 31.705 31.705 32.128 -0.423 RESID 27 (L): N 127.332 127.332 117.887 9.445 RESID 27 (L): HA 4.711 4.711 4.944 -0.233 RESID 27 (L): C 175.924 175.924 175.268 0.656 RESID 27 (L): CA 53.193 53.193 53.241 -0.048 RESID 27 (L): CB 45.217 45.217 44.987 0.230 RESID 27 (L): H 8.974 8.974 8.628 0.346 RESID 28 (A): N 126.497 126.497 121.818 4.679 RESID 28 (A): HA 4.567 4.567 5.107 -0.540 RESID 28 (A): C 179.666 179.666 179.054 0.612 RESID 28 (A): CA 52.205 52.205 50.997 1.208 RESID 28 (A): CB 18.852 18.852 19.859 -1.007 RESID 28 (A): H 8.672 8.672 8.511 0.161 RESID 29 (L): N 123.895 123.895 123.002 0.893 RESID 29 (L): HA 4.115 4.115 4.004 0.111 RESID 29 (L): C 179.332 179.332 179.350 -0.018 RESID 29 (L): CA 58.118 58.118 57.958 0.160 RESID 29 (L): CB 41.711 41.711 41.268 0.443 RESID 29 (L): H 8.526 8.526 8.611 -0.085 RESID 30 (T): N 107.587 107.587 114.900 -7.313 RESID 30 (T): HA 4.342 4.342 4.042 0.300 RESID 30 (T): C 174.990 174.990 175.148 -0.158 RESID 30 (T): CA 62.629 62.629 66.002 -3.373 RESID 30 (T): CB 69.141 69.141 68.451 0.690 RESID 30 (T): H 7.656 7.656 8.281 -0.625 RESID 31 (A): N 126.319 126.319 122.554 3.765 RESID 31 (A): HA 4.406 4.406 4.842 -0.436 RESID 31 (A): C 178.620 178.620 177.091 1.529 RESID 31 (A): CA 52.191 52.191 50.911 1.280 RESID 31 (A): CB 21.300 21.300 19.077 2.223 RESID 31 (A): H 8.144 8.144 7.740 0.404 RESID 32 (I): N 122.332 122.332 121.645 0.687 RESID 32 (I): HA 3.999 3.999 3.665 0.334 RESID 32 (I): C 176.477 176.477 176.840 -0.363 RESID 32 (I): CA 65.127 65.127 64.100 1.028 RESID 32 (I): CB 36.373 36.373 38.278 -1.905 RESID 32 (I): H 7.526 7.526 7.286 0.240 RESID 33 (V): N 123.628 123.628 114.905 8.723 RESID 33 (V): HA 3.850 3.850 3.665 0.185 RESID 33 (V): C 178.366 178.366 177.531 0.835 RESID 33 (V): CA 67.418 67.418 66.442 0.976 RESID 33 (V): CB 31.287 31.287 31.076 0.211 RESID 33 (V): H 8.295 8.295 8.013 0.282 RESID 34 (D): N 121.374 121.374 121.393 -0.019 RESID 34 (D): HA 4.558 4.558 4.282 0.276 RESID 34 (D): CA 57.287 57.287 58.062 -0.775 RESID 34 (D): CB 42.336 42.336 40.364 1.972 RESID 34 (D): H 8.414 8.414 7.761 0.653 RESID 35 (H): N 119.960 119.960 121.168 -1.208 RESID 35 (H): HA 4.309 4.309 4.441 -0.132 RESID 35 (H): C 177.297 177.297 177.679 -0.382 RESID 35 (H): CA 60.584 60.584 59.156 1.428 RESID 35 (H): CB 28.911 28.911 30.106 -1.195 RESID 35 (H): H 8.398 8.398 8.156 0.242 RESID 36 (L): N 121.821 121.821 118.538 3.283 RESID 36 (L): HA 4.115 4.115 3.500 0.615 RESID 36 (L): C 179.898 179.898 177.963 1.935 RESID 36 (L): CA 58.118 58.118 57.761 0.357 RESID 36 (L): CB 42.456 42.456 42.001 0.455 RESID 36 (L): H 8.743 8.743 8.394 0.349 RESID 37 (E): N 119.779 119.779 116.591 3.188 RESID 37 (E): HA 4.190 4.190 4.166 0.024 RESID 37 (E): CA 59.098 59.098 57.846 1.252 RESID 37 (E): CB 30.607 30.607 30.142 0.465 RESID 37 (E): H 8.426 8.426 7.970 0.456 RESID 38 (N): N 113.867 113.867 116.768 -2.901 RESID 38 (N): C 176.831 176.831 174.676 2.155 RESID 38 (N): CA 54.069 54.069 52.701 1.368 RESID 38 (N): CB 41.374 41.374 38.550 2.824 RESID 38 (N): H 7.858 7.858 7.843 0.015 RESID 39 (H): N 118.394 118.394 118.650 -0.256 RESID 39 (H): HA 4.979 4.979 4.404 0.575 RESID 39 (H): C 174.198 174.198 174.670 -0.472 RESID 39 (H): CA 56.296 56.296 55.500 0.796 RESID 39 (H): CB 32.367 32.367 30.150 2.217 RESID 39 (H): H 8.094 8.094 7.888 0.206 RESID 40 (C): N 124.402 124.402 122.384 2.018 RESID 40 (C): HA 3.854 3.854 4.571 -0.717 RESID 40 (C): C 176.038 176.038 174.657 1.381 RESID 40 (C): CA 61.530 61.530 57.696 3.834 RESID 40 (C): CB 29.552 29.552 29.939 -0.388 RESID 40 (C): H 8.012 8.012 8.524 -0.512 RESID 41 (A): N 132.216 132.216 125.273 6.943 RESID 41 (A): HA 4.521 4.521 4.157 0.364 RESID 41 (A): C 178.363 178.363 177.871 0.492 RESID 41 (A): CA 53.010 53.010 52.582 0.428 RESID 41 (A): CB 19.514 19.514 18.252 1.262 RESID 41 (A): H 8.825 8.825 8.421 0.404 RESID 42 (G): N 111.388 111.388 111.807 -0.419 RESID 42 (G): C 173.234 173.234 173.923 -0.689 RESID 42 (G): CA 45.072 45.072 44.538 0.534 RESID 42 (G): H 8.879 8.879 8.617 0.262 RESID 43 (A): N 125.789 125.789 123.753 2.036 RESID 43 (A): HA 4.567 4.567 4.402 0.165 RESID 43 (A): C 177.165 177.165 176.251 0.914 RESID 43 (A): CA 52.625 52.625 52.831 -0.206 RESID 43 (A): CB 19.964 19.964 18.438 1.526 RESID 43 (A): H 8.200 8.200 7.800 0.400 N HA C CA CB H RESID 3 (N): 2.160 0.133 1.496 0.902 -2.511 0.798 RESID 4 (A): 1.972 0.178 0.913 0.983 -0.055 -0.175 RESID 5 (Q): 1.381 0.218 0.154 0.295 0.025 0.068 RESID 6 (L): -0.686 0.114 0.920 0.212 0.071 -0.140 RESID 7 (I): -1.508 -0.023 0.838 1.459 0.884 -0.067 RESID 8 (E): 0.156 0.170 -0.074 -0.222 0.405 0.194 RESID 9 (D): 0.758 0.220 -0.169 0.718 0.038 0.199 RESID 10 (P): ----- 0.009 1.323 1.131 -0.050 ----- RESID 11 (L): 1.037 -0.402 1.739 1.461 0.834 0.236 RESID 12 (D): -1.581 0.113 -0.667 -0.071 -4.125 -0.759 RESID 13 (K): 2.949 0.021 ----- 0.646 -0.151 -0.194 RESID 14 (P): ----- 0.086 1.279 0.436 0.059 ----- RESID 15 (I): -1.050 0.110 0.861 2.164 1.992 0.032 RESID 16 (Q): 0.783 0.043 0.973 2.464 -0.728 0.103 RESID 17 (Y): 2.686 -0.177 -0.083 0.198 -1.234 -0.124 RESID 18 (R): -1.669 -0.066 0.414 1.174 -0.970 0.059 RESID 19 (V): 4.231 -0.321 0.708 1.935 0.739 0.349 RESID 20 (C): 5.786 -0.307 1.247 2.042 1.193 0.085 RESID 21 (E): 5.821 0.258 -0.211 -0.551 0.069 0.513 RESID 22 (K): 8.356 0.040 0.253 1.070 1.150 1.138 RESID 23 (C): 1.664 0.327 1.427 0.368 3.568 0.586 RESID 24 (G): 7.055 ----- -0.057 0.786 ----- 0.026 RESID 25 (K): 4.058 -0.042 0.002 3.300 -0.050 0.226 RESID 26 (P): ----- -0.032 0.305 0.010 -0.423 ----- RESID 27 (L): 9.445 -0.233 0.656 -0.048 0.230 0.346 RESID 28 (A): 4.679 -0.540 0.612 1.208 -1.007 0.161 RESID 29 (L): 0.893 0.111 -0.018 0.160 0.443 -0.085 RESID 30 (T): -7.313 0.300 -0.158 -3.373 0.690 -0.625 RESID 31 (A): 3.765 -0.436 1.529 1.280 2.223 0.404 RESID 32 (I): 0.687 0.334 -0.363 1.028 -1.905 0.240 RESID 33 (V): 8.723 0.185 0.835 0.976 0.211 0.282 RESID 34 (D): -0.019 0.276 ----- -0.775 1.972 0.653 RESID 35 (H): -1.208 -0.132 -0.382 1.428 -1.195 0.242 RESID 36 (L): 3.283 0.615 1.935 0.357 0.455 0.349 RESID 37 (E): 3.188 0.024 ----- 1.252 0.465 0.456 RESID 38 (N): -2.901 ----- 2.155 1.368 2.824 0.015 RESID 39 (H): -0.256 0.575 -0.472 0.796 2.217 0.206 RESID 40 (C): 2.018 -0.717 1.381 3.834 -0.388 -0.512 RESID 41 (A): 6.943 0.364 0.492 0.428 1.262 0.404 RESID 42 (G): -0.419 ----- -0.689 0.534 ----- 0.262 RESID 43 (A): 2.036 0.165 0.914 -0.206 1.526 0.400 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 38 Average Difference: -2.050 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 42 Average Difference: -0.077 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 39 Average Difference: -0.596 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 42 Average Difference: -0.799 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 40 Average Difference: -0.261 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 38 Average Difference: -0.167 +/- 0.362 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): C 177.037 177.037 176.316 0.721 RESID 2 (P): CA 63.812 63.812 62.958 0.854 RESID 2 (P): CB 32.090 32.090 32.966 -0.876 RESID 3 (N): N 119.754 119.754 121.208 -1.454 RESID 3 (N): HA 4.835 4.835 4.626 0.209 RESID 3 (N): C 175.190 175.190 174.640 0.550 RESID 3 (N): CA 53.478 53.478 52.993 0.485 RESID 3 (N): CB 38.721 38.721 38.654 0.067 RESID 3 (N): H 8.491 8.491 8.609 -0.118 RESID 4 (A): N 126.271 126.271 123.162 3.109 RESID 4 (A): HA 4.413 4.413 4.163 0.250 RESID 4 (A): C 177.622 177.622 176.712 0.910 RESID 4 (A): CA 53.063 53.063 52.210 0.853 RESID 4 (A): CB 19.491 19.491 18.383 1.108 RESID 4 (A): H 8.131 8.131 7.954 0.177 RESID 5 (Q): N 121.271 121.271 122.198 -0.927 RESID 5 (Q): HA 4.442 4.442 4.371 0.071 RESID 5 (Q): C 175.901 175.901 175.442 0.459 RESID 5 (Q): CA 56.008 56.008 55.207 0.801 RESID 5 (Q): CB 29.400 29.400 28.800 0.600 RESID 5 (Q): H 8.409 8.409 8.394 0.015 RESID 6 (L): N 125.819 125.819 125.404 0.415 RESID 6 (L): HA 4.502 4.502 4.464 0.038 RESID 6 (L): C 177.094 177.094 177.088 0.006 RESID 6 (L): CA 55.454 55.454 54.395 1.059 RESID 6 (L): CB 42.451 42.451 42.647 -0.196 RESID 6 (L): H 8.335 8.335 8.570 -0.235 RESID 7 (I): N 124.628 124.628 126.250 -1.622 RESID 7 (I): HA 4.316 4.316 4.212 0.104 RESID 7 (I): C 176.133 176.133 175.501 0.632 RESID 7 (I): CA 60.985 60.985 61.307 -0.322 RESID 7 (I): CB 38.890 38.890 38.441 0.449 RESID 7 (I): H 8.265 8.265 8.403 -0.138 RESID 8 (E): N 127.722 127.722 127.627 0.095 RESID 8 (E): HA 4.423 4.423 4.507 -0.084 RESID 8 (E): C 175.841 175.841 175.175 0.666 RESID 8 (E): CA 56.355 56.355 55.773 0.582 RESID 8 (E): CB 30.897 30.897 31.123 -0.226 RESID 8 (E): H 8.578 8.578 8.634 -0.056 RESID 9 (D): N 126.139 126.139 123.825 2.314 RESID 9 (D): HA 5.007 5.007 4.749 0.258 RESID 9 (D): C 174.445 174.445 174.753 -0.308 RESID 9 (D): CA 52.343 52.343 53.137 -0.794 RESID 9 (D): CB 41.626 41.626 40.987 0.639 RESID 9 (D): H 8.614 8.614 8.405 0.209 RESID 10 (P): HA 4.545 4.545 4.410 0.135 RESID 10 (P): C 177.478 177.478 176.112 1.366 RESID 10 (P): CA 63.727 63.727 62.337 1.390 RESID 10 (P): CB 32.335 32.335 32.522 -0.187 RESID 11 (L): N 122.716 122.716 124.929 -2.213 RESID 11 (L): HA 4.407 4.407 4.393 0.014 RESID 11 (L): C 177.629 177.629 176.317 1.312 RESID 11 (L): CA 55.695 55.695 54.755 0.940 RESID 11 (L): CB 42.089 42.089 41.340 0.749 RESID 11 (L): H 8.527 8.527 8.315 0.212 RESID 12 (D): N 122.287 122.287 125.032 -2.745 RESID 12 (D): HA 4.737 4.737 4.533 0.204 RESID 12 (D): C 175.781 175.781 176.134 -0.353 RESID 12 (D): CA 54.416 54.416 55.565 -1.149 RESID 12 (D): CB 37.776 37.776 41.575 -3.799 RESID 12 (D): H 8.234 8.234 8.285 -0.051 RESID 13 (K): N 124.070 124.070 120.069 4.001 RESID 13 (K): HA 4.725 4.725 4.666 0.059 RESID 13 (K): CA 54.438 54.438 53.380 1.058 RESID 13 (K): CB 32.969 32.969 33.852 -0.882 RESID 13 (K): H 8.047 8.047 8.065 -0.018 RESID 14 (P): HA 4.586 4.586 4.524 0.062 RESID 14 (P): C 177.107 177.107 175.787 1.320 RESID 14 (P): CA 63.234 63.234 62.652 0.582 RESID 14 (P): CB 32.236 32.236 32.216 0.020 RESID 15 (I): N 124.090 124.090 125.036 -0.946 RESID 15 (I): HA 4.182 4.182 4.089 0.093 RESID 15 (I): C 176.174 176.174 175.019 1.155 RESID 15 (I): CA 61.576 61.576 60.363 1.213 RESID 15 (I): CB 38.962 38.962 37.748 1.214 RESID 15 (I): H 8.387 8.387 8.250 0.137 RESID 16 (Q): N 125.963 125.963 126.372 -0.409 RESID 16 (Q): HA 4.563 4.563 4.222 0.341 RESID 16 (Q): C 174.963 174.963 174.098 0.865 RESID 16 (Q): CA 55.581 55.581 53.503 2.078 RESID 16 (Q): CB 30.726 30.726 30.999 -0.273 RESID 16 (Q): H 8.427 8.427 8.354 0.073 RESID 17 (Y): N 122.442 122.442 119.322 3.120 RESID 17 (Y): HA 5.175 5.175 5.545 -0.370 RESID 17 (Y): C 175.592 175.592 175.917 -0.325 RESID 17 (Y): CA 57.170 57.170 56.575 0.595 RESID 17 (Y): CB 39.027 39.027 40.028 -1.000 RESID 17 (Y): H 8.367 8.367 8.454 -0.087 RESID 18 (R): N 123.380 123.380 125.319 -1.939 RESID 18 (R): HA 4.738 4.738 4.779 -0.041 RESID 18 (R): C 174.935 174.935 174.866 0.069 RESID 18 (R): CA 55.207 55.207 54.218 0.989 RESID 18 (R): CB 33.548 33.548 33.783 -0.235 RESID 18 (R): H 9.222 9.222 8.947 0.275 RESID 19 (V): N 124.734 124.734 121.548 3.186 RESID 19 (V): HA 4.306 4.306 4.395 -0.089 RESID 19 (V): C 176.354 176.354 175.850 0.504 RESID 19 (V): CA 62.035 62.035 60.440 1.595 RESID 19 (V): CB 32.971 32.971 31.925 1.046 RESID 19 (V): H 8.644 8.644 8.366 0.278 RESID 20 (C): N 132.149 132.149 127.184 4.965 RESID 20 (C): HA 4.316 4.316 4.491 -0.175 RESID 20 (C): C 177.863 177.863 176.842 1.021 RESID 20 (C): CA 60.555 60.555 59.281 1.274 RESID 20 (C): CB 30.645 30.645 29.501 1.144 RESID 20 (C): H 8.741 8.741 8.496 0.245 RESID 21 (E): N 133.421 133.421 126.607 6.814 RESID 21 (E): HA 4.265 4.265 4.136 0.129 RESID 21 (E): C 176.735 176.735 177.463 -0.728 RESID 21 (E): CA 59.015 59.015 59.127 -0.112 RESID 21 (E): CB 29.758 29.758 29.497 0.261 RESID 21 (E): H 9.511 9.511 8.901 0.610 RESID 22 (K): N 123.412 123.412 118.217 5.195 RESID 22 (K): HA 4.544 4.544 4.250 0.294 RESID 22 (K): C 177.684 177.684 178.256 -0.572 RESID 22 (K): CA 58.019 58.019 57.929 0.090 RESID 22 (K): CB 33.842 33.842 33.039 0.803 RESID 22 (K): H 9.432 9.432 8.077 1.355 RESID 23 (C): N 118.355 118.355 115.370 2.985 RESID 23 (C): HA 5.149 5.149 4.573 0.576 RESID 23 (C): C 177.120 177.120 176.091 1.029 RESID 23 (C): CA 58.703 58.703 58.916 -0.213 RESID 23 (C): CB 33.201 33.201 28.407 4.794 RESID 23 (C): H 8.299 8.299 7.852 0.447 RESID 24 (G): N 115.011 115.011 109.363 5.648 RESID 24 (G): C 173.769 173.769 173.360 0.409 RESID 24 (G): CA 46.499 46.499 45.742 0.757 RESID 24 (G): H 8.187 8.187 8.120 0.067 RESID 25 (K): N 125.262 125.262 120.142 5.120 RESID 25 (K): HA 4.741 4.741 4.859 -0.118 RESID 25 (K): C 174.609 174.609 174.270 0.339 RESID 25 (K): CA 56.281 56.281 52.717 3.564 RESID 25 (K): CB 33.294 33.294 34.174 -0.880 RESID 25 (K): H 8.354 8.354 7.875 0.479 RESID 26 (P): HA 4.805 4.805 4.533 0.272 RESID 26 (P): C 176.638 176.638 176.215 0.423 RESID 26 (P): CA 62.515 62.515 62.680 -0.165 RESID 26 (P): CB 31.705 31.705 31.172 0.532 RESID 27 (L): N 127.332 127.332 121.553 5.779 RESID 27 (L): HA 4.711 4.711 4.847 -0.136 RESID 27 (L): C 175.924 175.924 175.878 0.046 RESID 27 (L): CA 53.193 53.193 52.668 0.525 RESID 27 (L): CB 45.217 45.217 43.915 1.302 RESID 27 (L): H 8.974 8.974 8.637 0.337 RESID 28 (A): N 126.497 126.497 123.700 2.797 RESID 28 (A): HA 4.567 4.567 4.527 0.040 RESID 28 (A): C 179.666 179.666 179.390 0.276 RESID 28 (A): CA 52.205 52.205 51.465 0.740 RESID 28 (A): CB 18.852 18.852 19.077 -0.225 RESID 28 (A): H 8.672 8.672 8.462 0.210 RESID 29 (L): N 123.895 123.895 121.913 1.982 RESID 29 (L): HA 4.115 4.115 3.986 0.129 RESID 29 (L): C 179.332 179.332 178.643 0.689 RESID 29 (L): CA 58.118 58.118 57.782 0.336 RESID 29 (L): CB 41.711 41.711 41.220 0.491 RESID 29 (L): H 8.526 8.526 8.544 -0.018 RESID 30 (T): N 107.587 107.587 115.191 -7.604 RESID 30 (T): HA 4.342 4.342 4.087 0.255 RESID 30 (T): C 174.990 174.990 175.430 -0.440 RESID 30 (T): CA 62.629 62.629 65.376 -2.748 RESID 30 (T): CB 69.141 69.141 68.624 0.517 RESID 30 (T): H 7.656 7.656 7.968 -0.312 RESID 31 (A): N 126.319 126.319 123.136 3.183 RESID 31 (A): HA 4.406 4.406 4.609 -0.203 RESID 31 (A): C 178.620 178.620 177.453 1.167 RESID 31 (A): CA 52.191 52.191 51.614 0.577 RESID 31 (A): CB 21.300 21.300 18.645 2.655 RESID 31 (A): H 8.144 8.144 7.967 0.177 RESID 32 (I): N 122.332 122.332 121.444 0.888 RESID 32 (I): HA 3.999 3.999 3.664 0.335 RESID 32 (I): C 176.477 176.477 176.733 -0.256 RESID 32 (I): CA 65.127 65.127 63.928 1.199 RESID 32 (I): CB 36.373 36.373 38.137 -1.764 RESID 32 (I): H 7.526 7.526 7.409 0.117 RESID 33 (V): N 123.628 123.628 119.295 4.333 RESID 33 (V): HA 3.850 3.850 3.559 0.291 RESID 33 (V): C 178.366 178.366 176.941 1.425 RESID 33 (V): CA 67.418 67.418 66.398 1.020 RESID 33 (V): CB 31.287 31.287 31.391 -0.104 RESID 33 (V): H 8.295 8.295 8.151 0.144 RESID 34 (D): N 121.374 121.374 119.759 1.615 RESID 34 (D): HA 4.558 4.558 4.244 0.314 RESID 34 (D): CA 57.287 57.287 58.313 -1.026 RESID 34 (D): CB 42.336 42.336 40.614 1.722 RESID 34 (D): H 8.414 8.414 8.259 0.155 RESID 35 (H): N 119.960 119.960 120.912 -0.952 RESID 35 (H): HA 4.309 4.309 4.196 0.113 RESID 35 (H): C 177.297 177.297 177.382 -0.085 RESID 35 (H): CA 60.584 60.584 59.600 0.984 RESID 35 (H): CB 28.911 28.911 30.159 -1.248 RESID 35 (H): H 8.398 8.398 8.378 0.020 RESID 36 (L): N 121.821 121.821 119.559 2.262 RESID 36 (L): HA 4.115 4.115 3.676 0.439 RESID 36 (L): C 179.898 179.898 178.389 1.509 RESID 36 (L): CA 58.118 58.118 57.069 1.049 RESID 36 (L): CB 42.456 42.456 41.902 0.554 RESID 36 (L): H 8.743 8.743 8.363 0.380 RESID 37 (E): N 119.779 119.779 119.746 0.033 RESID 37 (E): HA 4.190 4.190 4.174 0.016 RESID 37 (E): CA 59.098 59.098 58.274 0.824 RESID 37 (E): CB 30.607 30.607 30.087 0.520 RESID 37 (E): H 8.426 8.426 8.148 0.279 RESID 38 (N): N 113.867 113.867 115.577 -1.710 RESID 38 (N): C 176.831 176.831 175.723 1.108 RESID 38 (N): CA 54.069 54.069 52.912 1.157 RESID 38 (N): CB 41.374 41.374 39.600 1.774 RESID 38 (N): H 7.858 7.858 7.906 -0.048 RESID 39 (H): N 118.394 118.394 118.514 -0.120 RESID 39 (H): HA 4.979 4.979 4.091 0.888 RESID 39 (H): C 174.198 174.198 174.666 -0.468 RESID 39 (H): CA 56.296 56.296 55.543 0.753 RESID 39 (H): CB 32.367 32.367 29.480 2.888 RESID 39 (H): H 8.094 8.094 7.870 0.224 RESID 40 (C): N 124.402 124.402 122.207 2.195 RESID 40 (C): HA 3.854 3.854 4.213 -0.359 RESID 40 (C): C 176.038 176.038 174.552 1.486 RESID 40 (C): CA 61.530 61.530 59.566 1.964 RESID 40 (C): CB 29.552 29.552 26.376 3.176 RESID 40 (C): H 8.012 8.012 8.435 -0.423 RESID 41 (A): N 132.216 132.216 127.066 5.150 RESID 41 (A): HA 4.521 4.521 4.185 0.336 RESID 41 (A): C 178.363 178.363 178.198 0.165 RESID 41 (A): CA 53.010 53.010 52.479 0.531 RESID 41 (A): CB 19.514 19.514 19.238 0.276 RESID 41 (A): H 8.825 8.825 8.176 0.649 RESID 42 (G): N 111.388 111.388 110.377 1.011 RESID 42 (G): C 173.234 173.234 173.627 -0.393 RESID 42 (G): CA 45.072 45.072 44.728 0.344 RESID 42 (G): H 8.879 8.879 8.731 0.148 RESID 43 (A): N 125.789 125.789 122.223 3.566 RESID 43 (A): HA 4.567 4.567 4.721 -0.154 RESID 43 (A): C 177.165 177.165 176.066 1.099 RESID 43 (A): CA 52.625 52.625 51.502 1.123 RESID 43 (A): CB 19.964 19.964 20.404 -0.440 RESID 43 (A): H 8.200 8.200 7.843 0.357 N HA C CA CB H RESID 3 (N): -1.454 0.209 0.550 0.485 0.067 -0.118 RESID 4 (A): 3.109 0.250 0.910 0.853 1.108 0.177 RESID 5 (Q): -0.927 0.071 0.459 0.801 0.600 0.015 RESID 6 (L): 0.415 0.038 0.006 1.059 -0.196 -0.235 RESID 7 (I): -1.622 0.104 0.632 -0.322 0.449 -0.138 RESID 8 (E): 0.095 -0.084 0.666 0.582 -0.226 -0.056 RESID 9 (D): 2.314 0.258 -0.308 -0.794 0.639 0.209 RESID 10 (P): ----- 0.135 1.366 1.390 -0.187 ----- RESID 11 (L): -2.213 0.014 1.312 0.940 0.749 0.212 RESID 12 (D): -2.745 0.204 -0.353 -1.149 -3.799 -0.051 RESID 13 (K): 4.001 0.059 ----- 1.058 -0.882 -0.018 RESID 14 (P): ----- 0.062 1.320 0.582 0.020 ----- RESID 15 (I): -0.946 0.093 1.155 1.213 1.214 0.137 RESID 16 (Q): -0.409 0.341 0.865 2.078 -0.273 0.073 RESID 17 (Y): 3.120 -0.370 -0.325 0.595 -1.000 -0.087 RESID 18 (R): -1.939 -0.041 0.069 0.989 -0.235 0.275 RESID 19 (V): 3.186 -0.089 0.504 1.595 1.046 0.278 RESID 20 (C): 4.965 -0.175 1.021 1.274 1.144 0.245 RESID 21 (E): 6.814 0.129 -0.728 -0.112 0.261 0.610 RESID 22 (K): 5.195 0.294 -0.572 0.090 0.803 1.355 RESID 23 (C): 2.985 0.576 1.029 -0.213 4.794 0.447 RESID 24 (G): 5.648 ----- 0.409 0.757 ----- 0.067 RESID 25 (K): 5.120 -0.118 0.339 3.564 -0.880 0.479 RESID 26 (P): ----- 0.272 0.423 -0.165 0.532 ----- RESID 27 (L): 5.779 -0.136 0.046 0.525 1.302 0.337 RESID 28 (A): 2.797 0.040 0.276 0.740 -0.225 0.210 RESID 29 (L): 1.982 0.129 0.689 0.336 0.491 -0.018 RESID 30 (T): -7.604 0.255 -0.440 -2.748 0.517 -0.312 RESID 31 (A): 3.183 -0.203 1.167 0.577 2.655 0.177 RESID 32 (I): 0.888 0.335 -0.256 1.199 -1.764 0.117 RESID 33 (V): 4.333 0.291 1.425 1.020 -0.104 0.144 RESID 34 (D): 1.615 0.314 ----- -1.026 1.722 0.155 RESID 35 (H): -0.952 0.113 -0.085 0.984 -1.248 0.020 RESID 36 (L): 2.262 0.439 1.509 1.049 0.554 0.380 RESID 37 (E): 0.033 0.016 ----- 0.824 0.520 0.279 RESID 38 (N): -1.710 ----- 1.108 1.157 1.774 -0.048 RESID 39 (H): -0.120 0.888 -0.468 0.753 2.888 0.224 RESID 40 (C): 2.195 -0.359 1.486 1.964 3.176 -0.423 RESID 41 (A): 5.150 0.336 0.165 0.531 0.276 0.649 RESID 42 (G): 1.011 ----- -0.393 0.344 ----- 0.148 RESID 43 (A): 3.566 -0.154 1.099 1.123 -0.440 0.357 DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 38 Average Difference: -1.556 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 42 Average Difference: -0.150 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 39 Average Difference: -0.482 +/- 0.661 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 42 Average Difference: -0.651 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 40 Average Difference: -0.424 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 38 Average Difference: -0.165 +/- 0.305 ppm