For BMRB entry 18399: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.290 3.852 RESID 2 (L): HA 4.474 4.474 4.949 -0.475 RESID 2 (L): CA 55.275 55.275 54.051 1.224 RESID 2 (L): CB 41.902 41.902 43.409 -1.507 RESID 2 (L): H 8.251 8.251 7.672 0.579 RESID 3 (L): N 126.326 126.326 121.897 4.429 RESID 3 (L): HA 4.796 4.796 4.934 -0.138 RESID 3 (L): CA 53.043 53.043 53.301 -0.258 RESID 3 (L): CB 44.508 44.508 46.058 -1.550 RESID 3 (L): H 8.307 8.307 7.933 0.374 RESID 4 (K): N 121.349 121.349 123.721 -2.372 RESID 4 (K): HA 5.080 5.080 5.115 -0.035 RESID 4 (K): CA 54.632 54.632 54.717 -0.085 RESID 4 (K): CB 34.425 34.425 33.886 0.539 RESID 4 (K): H 8.428 8.428 8.513 -0.085 RESID 5 (V): N 122.408 122.408 122.286 0.122 RESID 5 (V): HA 4.688 4.688 4.813 -0.125 RESID 5 (V): CA 60.326 60.326 59.952 0.374 RESID 5 (V): CB 33.830 33.830 32.721 1.109 RESID 5 (V): H 9.088 9.088 8.517 0.571 RESID 6 (K): N 127.778 127.778 126.147 1.631 RESID 6 (K): HA 5.352 5.352 5.289 0.063 RESID 6 (K): CA 54.675 54.675 53.782 0.893 RESID 6 (K): CB 34.184 34.184 35.166 -0.983 RESID 6 (K): H 9.029 9.029 8.667 0.362 RESID 7 (T): N 116.723 116.723 115.055 1.668 RESID 7 (T): HA 4.860 4.860 4.611 0.249 RESID 7 (T): CA 60.392 60.392 60.348 0.044 RESID 7 (T): CB 71.189 71.189 70.856 0.333 RESID 7 (T): H 8.790 8.790 8.307 0.483 RESID 8 (V): N 119.340 119.340 120.765 -1.425 RESID 8 (V): HA 4.103 4.103 4.177 -0.074 RESID 8 (V): CA 64.712 64.712 64.365 0.347 RESID 8 (V): CB 31.160 31.160 32.060 -0.900 RESID 8 (V): H 8.872 8.872 8.565 0.307 RESID 9 (S): N 114.630 114.630 114.540 0.090 RESID 9 (S): HA 4.513 4.513 4.553 -0.040 RESID 9 (S): CA 57.913 57.913 58.525 -0.612 RESID 9 (S): CB 63.243 63.243 63.359 -0.116 RESID 9 (S): H 7.859 7.859 7.590 0.269 RESID 10 (N): N 115.509 115.509 118.187 -2.678 RESID 10 (N): HA 4.192 4.192 4.458 -0.266 RESID 10 (N): CA 54.961 54.961 54.768 0.193 RESID 10 (N): CB 36.295 36.295 37.634 -1.339 RESID 10 (N): H 8.229 8.229 7.947 0.282 RESID 11 (K): N 120.345 120.345 119.397 0.948 RESID 11 (K): HA 4.255 4.255 4.503 -0.248 RESID 11 (K): CA 56.347 56.347 55.162 1.185 RESID 11 (K): CB 32.936 32.936 32.972 -0.036 RESID 11 (K): H 7.315 7.315 7.581 -0.266 RESID 12 (V): N 125.270 125.270 125.150 0.120 RESID 12 (V): HA 4.637 4.637 4.619 0.018 RESID 12 (V): CA 61.749 61.749 61.445 0.304 RESID 12 (V): CB 32.192 32.192 32.942 -0.750 RESID 12 (V): H 8.576 8.576 8.215 0.361 RESID 13 (I): N 130.928 130.928 127.613 3.315 RESID 13 (I): HA 4.153 4.153 4.412 -0.259 RESID 13 (I): CA 60.445 60.445 59.449 0.996 RESID 13 (I): CB 40.195 40.195 39.595 0.600 RESID 13 (I): H 9.486 9.486 8.814 0.672 RESID 14 (Q): N 124.762 124.762 126.739 -1.977 RESID 14 (Q): HA 5.062 5.062 4.816 0.246 RESID 14 (Q): CA 54.795 54.795 54.650 0.145 RESID 14 (Q): CB 29.601 29.601 29.183 0.418 RESID 14 (Q): H 8.803 8.803 8.480 0.323 RESID 15 (I): N 126.010 126.010 119.965 6.045 RESID 15 (I): HA 4.513 4.513 4.666 -0.153 RESID 15 (I): CA 59.639 59.639 59.650 -0.011 RESID 15 (I): CB 39.171 39.171 40.893 -1.722 RESID 15 (I): H 9.076 9.076 8.057 1.019 RESID 16 (T): N 118.074 118.074 118.065 0.009 RESID 16 (T): HA 4.904 4.904 4.489 0.415 RESID 16 (T): CA 61.462 61.462 61.397 0.065 RESID 16 (T): CB 69.657 69.657 68.326 1.331 RESID 16 (T): H 9.047 9.047 8.527 0.519 RESID 17 (S): N 113.130 113.130 116.117 -2.987 RESID 17 (S): HA 4.440 4.440 4.617 -0.177 RESID 17 (S): CA 58.002 58.002 58.802 -0.800 RESID 17 (S): CB 64.268 64.268 63.886 0.382 RESID 17 (S): H 7.330 7.330 7.760 -0.430 RESID 18 (L): N 123.241 123.241 125.693 -2.452 RESID 18 (L): HA 4.739 4.739 4.748 -0.009 RESID 18 (L): CA 53.858 53.858 54.138 -0.280 RESID 18 (L): CB 42.490 42.490 44.685 -2.195 RESID 18 (L): H 8.728 8.728 8.092 0.636 RESID 19 (T): N 111.915 111.915 115.146 -3.231 RESID 19 (T): HA 4.816 4.816 4.361 0.455 RESID 19 (T): CA 59.575 59.575 61.675 -2.100 RESID 19 (T): CB 72.043 72.043 69.805 2.239 RESID 19 (T): H 9.363 9.363 8.262 1.101 RESID 20 (D): N 117.183 117.183 117.406 -0.223 RESID 20 (D): HA 4.333 4.333 4.628 -0.295 RESID 20 (D): CA 55.729 55.729 53.533 2.196 RESID 20 (D): CB 39.382 39.382 41.675 -2.293 RESID 20 (D): H 8.785 8.785 8.362 0.423 RESID 21 (D): N 116.327 116.327 119.283 -2.956 RESID 21 (D): HA 4.674 4.674 4.599 0.075 RESID 21 (D): CA 54.770 54.770 55.724 -0.954 RESID 21 (D): CB 42.294 42.294 41.646 0.648 RESID 21 (D): H 7.775 7.775 8.166 -0.391 RESID 22 (N): N 117.269 117.269 113.545 3.724 RESID 22 (N): HA 4.892 4.892 4.738 0.154 RESID 22 (N): CA 55.810 55.810 54.666 1.144 RESID 22 (N): CB 41.101 41.101 39.781 1.320 RESID 22 (N): H 7.829 7.829 8.318 -0.489 RESID 23 (T): N 108.639 108.639 114.281 -5.642 RESID 23 (T): HA 5.206 5.206 3.918 1.288 RESID 23 (T): CA 59.830 59.830 66.389 -6.559 RESID 23 (T): CB 72.396 72.396 67.755 4.641 RESID 23 (T): H 9.145 9.145 8.033 1.112 RESID 24 (I): N 120.336 120.336 122.850 -2.514 RESID 24 (I): HA 3.686 3.686 3.883 -0.197 RESID 24 (I): CA 61.580 61.580 64.812 -3.232 RESID 24 (I): CB 33.344 33.344 37.711 -4.367 RESID 24 (I): H 8.477 8.477 8.263 0.214 RESID 25 (A): N 123.489 123.489 122.760 0.729 RESID 25 (A): HA 3.871 3.871 4.077 -0.206 RESID 25 (A): CA 55.956 55.956 55.339 0.617 RESID 25 (A): CB 18.160 18.160 17.921 0.239 RESID 25 (A): H 8.951 8.951 7.723 1.228 RESID 26 (E): N 120.101 120.101 119.385 0.716 RESID 26 (E): HA 4.015 4.015 4.169 -0.154 RESID 26 (E): CA 59.351 59.351 59.271 0.080 RESID 26 (E): CB 28.722 28.722 29.296 -0.574 RESID 26 (E): H 7.988 7.988 8.532 -0.544 RESID 27 (L): N 124.025 124.025 120.330 3.695 RESID 27 (L): HA 4.033 4.033 4.100 -0.067 RESID 27 (L): CA 58.662 58.662 57.755 0.907 RESID 27 (L): CB 40.157 40.157 41.721 -1.564 RESID 27 (L): H 8.083 8.083 7.591 0.492 RESID 28 (K): N 119.471 119.471 118.719 0.752 RESID 28 (K): HA 3.799 3.799 4.180 -0.381 RESID 28 (K): CA 61.510 61.510 59.645 1.865 RESID 28 (K): CB 31.848 31.848 31.678 0.170 RESID 28 (K): H 8.746 8.746 8.656 0.090 RESID 29 (G): N 106.034 106.034 107.881 -1.847 RESID 29 (G): CA 47.042 47.042 46.883 0.159 RESID 29 (G): H 8.096 8.096 8.417 -0.321 RESID 30 (K): N 121.196 121.196 122.339 -1.143 RESID 30 (K): HA 4.237 4.237 4.211 0.026 RESID 30 (K): CA 57.342 57.342 58.858 -1.516 RESID 30 (K): CB 30.533 30.533 32.276 -1.743 RESID 30 (K): H 7.704 7.704 7.741 -0.037 RESID 31 (L): N 121.657 121.657 121.285 0.372 RESID 31 (L): HA 4.295 4.295 4.146 0.149 RESID 31 (L): CA 57.282 57.282 57.759 -0.477 RESID 31 (L): CB 42.192 42.192 41.480 0.712 RESID 31 (L): H 7.948 7.948 7.946 0.002 RESID 32 (E): N 123.295 123.295 118.673 4.622 RESID 32 (E): HA 4.354 4.354 4.013 0.341 RESID 32 (E): CA 59.304 59.304 58.943 0.361 RESID 32 (E): CB 29.339 29.339 28.955 0.384 RESID 32 (E): H 8.714 8.714 8.059 0.655 RESID 33 (E): N 118.296 118.296 119.881 -1.585 RESID 33 (E): HA 3.986 3.986 4.085 -0.099 RESID 33 (E): CA 59.142 59.142 58.906 0.236 RESID 33 (E): CB 29.602 29.602 29.607 -0.005 RESID 33 (E): H 7.470 7.470 7.982 -0.512 RESID 34 (S): N 112.266 112.266 114.752 -2.486 RESID 34 (S): CA 61.150 61.150 61.027 0.123 RESID 34 (S): CB 63.578 63.578 63.257 0.321 RESID 34 (S): H 8.054 8.054 7.816 0.238 RESID 35 (E): N 116.449 116.449 120.299 -3.850 RESID 35 (E): HA 4.367 4.367 4.371 -0.004 RESID 35 (E): CA 55.056 55.056 56.508 -1.452 RESID 35 (E): CB 30.544 30.544 29.898 0.646 RESID 35 (E): H 8.908 8.908 7.821 1.087 RESID 36 (G): N 108.168 108.168 108.452 -0.284 RESID 36 (G): CA 46.424 46.424 46.018 0.406 RESID 36 (G): H 7.930 7.930 7.673 0.257 RESID 37 (I): N 120.326 120.326 116.910 3.416 RESID 37 (I): CA 56.730 56.730 57.544 -0.814 RESID 37 (I): CB 41.219 41.219 39.810 1.409 RESID 37 (I): H 6.446 6.446 7.229 -0.783 RESID 38 (P): HA 4.176 4.176 4.610 -0.434 RESID 38 (P): CA 63.018 63.018 62.611 0.407 RESID 38 (P): CB 32.159 32.159 32.579 -0.420 RESID 39 (G): N 111.710 111.710 110.412 1.298 RESID 39 (G): CA 47.606 47.606 46.597 1.009 RESID 39 (G): H 9.228 9.228 8.606 0.622 RESID 40 (N): N 114.967 114.967 115.513 -0.546 RESID 40 (N): HA 4.512 4.512 4.672 -0.160 RESID 40 (N): CA 54.473 54.473 53.568 0.905 RESID 40 (N): CB 36.510 36.510 38.543 -2.033 RESID 40 (N): H 8.325 8.325 7.950 0.375 RESID 41 (M): N 118.446 118.446 119.046 -0.600 RESID 41 (M): HA 4.557 4.557 4.535 0.022 RESID 41 (M): CA 54.886 54.886 56.578 -1.692 RESID 41 (M): CB 32.632 32.632 33.881 -1.249 RESID 41 (M): H 8.247 8.247 7.990 0.257 RESID 42 (I): N 119.569 119.569 116.098 3.471 RESID 42 (I): HA 4.096 4.096 3.747 0.349 RESID 42 (I): CA 62.749 62.749 61.942 0.807 RESID 42 (I): CB 39.436 39.436 35.523 3.913 RESID 42 (I): H 7.422 7.422 7.956 -0.534 RESID 43 (R): N 127.179 127.179 122.057 5.122 RESID 43 (R): HA 4.580 4.580 4.630 -0.050 RESID 43 (R): CA 53.962 53.962 54.355 -0.393 RESID 43 (R): CB 31.029 31.029 32.759 -1.730 RESID 43 (R): H 8.967 8.967 7.826 1.141 RESID 44 (L): N 122.639 122.639 122.108 0.531 RESID 44 (L): HA 5.407 5.407 5.099 0.308 RESID 44 (L): CA 52.695 52.695 53.353 -0.658 RESID 44 (L): CB 46.655 46.655 43.765 2.890 RESID 44 (L): H 8.603 8.603 8.428 0.175 RESID 45 (V): N 121.931 121.931 118.532 3.399 RESID 45 (V): HA 4.708 4.708 4.854 -0.146 RESID 45 (V): CA 60.583 60.583 60.343 0.241 RESID 45 (V): CB 34.601 34.601 32.499 2.102 RESID 45 (V): H 8.960 8.960 8.563 0.397 RESID 46 (Y): N 126.384 126.384 128.351 -1.967 RESID 46 (Y): HA 5.089 5.089 4.790 0.299 RESID 46 (Y): CA 56.075 56.075 56.170 -0.095 RESID 46 (Y): CB 41.669 41.669 39.774 1.895 RESID 46 (Y): H 8.879 8.879 8.875 0.004 RESID 47 (Q): N 127.041 127.041 128.168 -1.127 RESID 47 (Q): HA 3.656 3.656 3.981 -0.325 RESID 47 (Q): CA 56.274 56.274 56.512 -0.238 RESID 47 (Q): CB 25.441 25.441 27.695 -2.254 RESID 47 (Q): H 9.323 9.323 9.498 -0.175 RESID 48 (G): N 102.991 102.991 102.260 0.731 RESID 48 (G): CA 45.373 45.373 45.330 0.043 RESID 48 (G): H 8.358 8.358 8.610 -0.252 RESID 49 (K): N 121.595 121.595 121.245 0.350 RESID 49 (K): HA 4.617 4.617 4.686 -0.069 RESID 49 (K): CA 54.340 54.340 54.587 -0.247 RESID 49 (K): CB 34.201 34.201 34.531 -0.330 RESID 49 (K): H 7.819 7.819 7.996 -0.177 RESID 50 (Q): N 122.484 122.484 119.452 3.032 RESID 50 (Q): HA 4.585 4.585 4.698 -0.113 RESID 50 (Q): CA 55.778 55.778 54.665 1.113 RESID 50 (Q): CB 28.701 28.701 30.750 -2.049 RESID 50 (Q): H 8.757 8.757 8.397 0.360 RESID 51 (L): N 125.130 125.130 120.562 4.568 RESID 51 (L): HA 4.300 4.300 4.030 0.270 RESID 51 (L): CA 54.139 54.139 55.202 -1.062 RESID 51 (L): CB 42.225 42.225 41.171 1.054 RESID 51 (L): H 8.442 8.442 8.852 -0.410 RESID 52 (E): N 122.551 122.551 120.656 1.895 RESID 52 (E): HA 4.459 4.459 4.471 -0.012 RESID 52 (E): CA 56.110 56.110 56.839 -0.729 RESID 52 (E): CB 31.046 31.046 30.290 0.756 RESID 52 (E): H 8.125 8.125 8.670 -0.545 RESID 53 (D): N 122.235 122.235 122.202 0.033 RESID 53 (D): HA 4.145 4.145 4.360 -0.215 RESID 53 (D): CA 57.699 57.699 57.675 0.024 RESID 53 (D): CB 41.011 41.011 40.772 0.239 RESID 53 (D): H 8.346 8.346 8.753 -0.407 RESID 54 (E): N 113.128 113.128 117.153 -4.025 RESID 54 (E): HA 4.315 4.315 4.105 0.210 RESID 54 (E): CA 57.336 57.336 58.206 -0.870 RESID 54 (E): CB 29.042 29.042 29.556 -0.514 RESID 54 (E): H 8.756 8.756 8.493 0.263 RESID 55 (K): N 119.869 119.869 119.092 0.777 RESID 55 (K): HA 4.251 4.251 4.382 -0.131 RESID 55 (K): CA 55.957 55.957 54.682 1.275 RESID 55 (K): CB 32.944 32.944 31.414 1.530 RESID 55 (K): H 7.677 7.677 7.741 -0.064 RESID 56 (R): N 117.724 117.724 120.199 -2.475 RESID 56 (R): HA 4.724 4.724 4.177 0.547 RESID 56 (R): CB 31.120 31.120 28.731 2.389 RESID 56 (R): H 8.797 8.797 7.672 1.125 RESID 57 (L): N 123.223 123.223 121.779 1.444 RESID 57 (L): HA 4.038 4.038 4.209 -0.171 RESID 57 (L): CA 59.424 59.424 57.413 2.010 RESID 57 (L): CB 40.398 40.398 41.689 -1.291 RESID 57 (L): H 8.728 8.728 8.420 0.308 RESID 58 (K): N 114.073 114.073 118.580 -4.507 RESID 58 (K): HA 4.409 4.409 3.991 0.418 RESID 58 (K): CA 57.834 57.834 59.183 -1.349 RESID 58 (K): CB 31.124 31.124 31.613 -0.489 RESID 58 (K): H 8.681 8.681 8.249 0.432 RESID 59 (D): N 120.640 120.640 118.927 1.713 RESID 59 (D): HA 4.419 4.419 4.559 -0.140 RESID 59 (D): CA 56.506 56.506 55.933 0.573 RESID 59 (D): CB 40.048 40.048 40.845 -0.797 RESID 59 (D): H 7.862 7.862 8.197 -0.335 RESID 60 (Y): N 117.775 117.775 120.967 -3.192 RESID 60 (Y): HA 4.616 4.616 4.311 0.305 RESID 60 (Y): CA 58.150 58.150 60.633 -2.483 RESID 60 (Y): CB 39.329 39.329 38.935 0.394 RESID 60 (Y): H 7.545 7.545 8.086 -0.541 RESID 61 (Q): N 117.450 117.450 117.760 -0.310 RESID 61 (Q): HA 4.183 4.183 4.071 0.112 RESID 61 (Q): CA 56.617 56.617 57.175 -0.557 RESID 61 (Q): CB 26.578 26.578 28.713 -2.135 RESID 61 (Q): H 8.155 8.155 7.697 0.458 RESID 62 (M): N 120.193 120.193 118.306 1.887 RESID 62 (M): HA 4.470 4.470 4.366 0.104 RESID 62 (M): CA 55.767 55.767 55.730 0.037 RESID 62 (M): CB 33.105 33.105 32.706 0.399 RESID 62 (M): H 7.997 7.997 7.430 0.567 RESID 63 (S): N 116.722 116.722 112.367 4.355 RESID 63 (S): HA 4.530 4.530 4.200 0.330 RESID 63 (S): CA 57.654 57.654 59.665 -2.011 RESID 63 (S): CB 64.803 64.803 62.190 2.613 RESID 63 (S): H 8.073 8.073 8.635 -0.562 RESID 64 (A): N 123.286 123.286 120.380 2.906 RESID 64 (A): HA 4.256 4.256 4.441 -0.185 RESID 64 (A): CA 53.566 53.566 52.035 1.531 RESID 64 (A): CB 18.242 18.242 19.229 -0.987 RESID 64 (A): H 8.492 8.492 8.051 0.441 RESID 65 (G): N 110.294 110.294 108.135 2.159 RESID 65 (G): CA 45.127 45.127 44.875 0.252 RESID 65 (G): H 8.907 8.907 8.010 0.897 RESID 66 (A): N 123.229 123.229 128.626 -5.397 RESID 66 (A): HA 4.288 4.288 4.186 0.102 RESID 66 (A): CA 52.876 52.876 52.314 0.562 RESID 66 (A): CB 19.826 19.826 19.477 0.348 RESID 66 (A): H 7.572 7.572 8.640 -1.068 RESID 67 (T): N 116.161 116.161 114.799 1.362 RESID 67 (T): HA 5.060 5.060 4.357 0.703 RESID 67 (T): CA 61.493 61.493 60.675 0.818 RESID 67 (T): CB 71.022 71.022 71.151 -0.129 RESID 67 (T): H 8.253 8.253 8.594 -0.341 RESID 68 (F): N 124.518 124.518 126.121 -1.603 RESID 68 (F): HA 5.369 5.369 5.261 0.108 RESID 68 (F): CA 54.013 54.013 56.105 -2.092 RESID 68 (F): CB 40.893 40.893 41.977 -1.084 RESID 68 (F): H 8.989 8.989 8.406 0.583 RESID 69 (H): N 120.835 120.835 127.088 -6.253 RESID 69 (H): HA 5.146 5.146 4.802 0.344 RESID 69 (H): CA 56.131 56.131 55.114 1.016 RESID 69 (H): CB 31.584 31.584 31.248 0.335 RESID 69 (H): H 9.300 9.300 8.670 0.630 RESID 70 (M): N 122.731 122.731 123.028 -0.297 RESID 70 (M): HA 5.199 5.199 4.603 0.596 RESID 70 (M): CA 54.683 54.683 54.617 0.066 RESID 70 (M): CB 35.426 35.426 35.714 -0.288 RESID 70 (M): H 8.563 8.563 8.339 0.224 RESID 71 (V): N 128.801 128.801 125.773 3.028 RESID 71 (V): HA 4.277 4.277 4.361 -0.084 RESID 71 (V): CA 61.343 61.343 61.034 0.309 RESID 71 (V): CB 34.656 34.656 33.770 0.886 RESID 71 (V): H 9.118 9.118 8.401 0.717 RESID 72 (V): N 125.528 125.528 130.039 -4.511 RESID 72 (V): HA 4.618 4.618 4.349 0.269 RESID 72 (V): CA 61.485 61.485 60.523 0.962 RESID 72 (V): CB 32.311 32.311 32.700 -0.389 RESID 72 (V): H 8.544 8.544 8.289 0.255 RESID 73 (A): N 131.664 131.664 132.218 -0.554 RESID 73 (A): HA 4.323 4.323 4.954 -0.631 RESID 73 (A): CA 51.746 51.746 51.407 0.339 RESID 73 (A): CB 19.445 19.445 19.039 0.406 RESID 73 (A): H 8.957 8.957 8.181 0.776 RESID 74 (L): N 120.722 120.722 119.499 1.223 RESID 74 (L): HA 4.279 4.279 4.693 -0.414 RESID 74 (L): CA 55.191 55.191 54.760 0.431 RESID 74 (L): CB 42.356 42.356 41.406 0.950 RESID 74 (L): H 8.193 8.193 8.357 -0.164 RESID 75 (R): N 121.022 121.022 121.654 -0.632 RESID 75 (R): HA 4.294 4.294 4.275 0.019 RESID 75 (R): CA 55.604 55.604 57.452 -1.847 RESID 75 (R): CB 30.856 30.856 30.772 0.084 RESID 75 (R): H 8.207 8.207 8.127 0.080 RESID 76 (A): N 125.815 125.815 118.533 7.282 RESID 76 (A): HA 4.278 4.278 4.385 -0.107 RESID 76 (A): CA 52.478 52.478 52.369 0.109 RESID 76 (A): CB 18.813 18.813 19.944 -1.131 RESID 76 (A): H 8.471 8.471 7.671 0.800 RESID 77 (G): N 109.110 109.110 108.427 0.683 RESID 77 (G): CA 45.336 45.336 45.332 0.004 RESID 77 (G): H 8.506 8.506 8.844 -0.338 N HA C CA CB H RESID 3 (L): 4.429 -0.138 ----- -0.258 -1.550 0.374 RESID 4 (K): -2.372 -0.035 ----- -0.085 0.539 -0.085 RESID 5 (V): 0.122 -0.125 ----- 0.374 1.109 0.571 RESID 6 (K): 1.631 0.063 ----- 0.893 -0.983 0.362 RESID 7 (T): 1.668 0.249 ----- 0.044 0.333 0.483 RESID 8 (V): -1.425 -0.074 ----- 0.347 -0.900 0.307 RESID 9 (S): 0.090 -0.040 ----- -0.612 -0.116 0.269 RESID 10 (N): -2.678 -0.266 ----- 0.193 -1.339 0.282 RESID 11 (K): 0.948 -0.248 ----- 1.185 -0.036 -0.266 RESID 12 (V): 0.120 0.018 ----- 0.304 -0.750 0.361 RESID 13 (I): 3.315 -0.259 ----- 0.996 0.600 0.672 RESID 14 (Q): -1.977 0.246 ----- 0.145 0.418 0.323 RESID 15 (I): 6.045 -0.153 ----- -0.011 -1.722 1.019 RESID 16 (T): 0.009 0.415 ----- 0.065 1.331 0.519 RESID 17 (S): -2.987 -0.177 ----- -0.800 0.382 -0.430 RESID 18 (L): -2.452 -0.009 ----- -0.280 -2.195 0.636 RESID 19 (T): -3.231 0.455 ----- -2.100 2.239 1.101 RESID 20 (D): -0.223 -0.295 ----- 2.196 -2.293 0.423 RESID 21 (D): -2.956 0.075 ----- -0.954 0.648 -0.391 RESID 22 (N): 3.724 0.154 ----- 1.144 1.320 -0.489 RESID 23 (T): -5.642 1.288 ----- -6.559 4.641 1.112 RESID 24 (I): -2.514 -0.197 ----- -3.232 -4.367 0.214 RESID 25 (A): 0.729 -0.206 ----- 0.617 0.239 1.228 RESID 26 (E): 0.716 -0.154 ----- 0.080 -0.574 -0.544 RESID 27 (L): 3.695 -0.067 ----- 0.907 -1.564 0.492 RESID 28 (K): 0.752 -0.381 ----- 1.865 0.170 0.090 RESID 29 (G): -1.847 ----- ----- 0.159 ----- -0.321 RESID 30 (K): -1.143 0.026 ----- -1.516 -1.743 -0.037 RESID 31 (L): 0.372 0.149 ----- -0.477 0.712 0.002 RESID 32 (E): 4.622 0.341 ----- 0.361 0.384 0.655 RESID 33 (E): -1.585 -0.099 ----- 0.236 -0.005 -0.512 RESID 34 (S): -2.486 ----- ----- 0.123 0.321 0.238 RESID 35 (E): -3.850 -0.004 ----- -1.452 0.646 1.087 RESID 36 (G): -0.284 ----- ----- 0.406 ----- 0.257 RESID 37 (I): 3.416 ----- ----- -0.814 1.409 -0.783 RESID 38 (P): ----- -0.434 ----- 0.407 -0.420 ----- RESID 39 (G): 1.298 ----- ----- 1.009 ----- 0.622 RESID 40 (N): -0.546 -0.160 ----- 0.905 -2.033 0.375 RESID 41 (M): -0.600 0.022 ----- -1.692 -1.249 0.257 RESID 42 (I): 3.471 0.349 ----- 0.807 3.913 -0.534 RESID 43 (R): 5.122 -0.050 ----- -0.393 -1.730 1.141 RESID 44 (L): 0.531 0.308 ----- -0.658 2.890 0.175 RESID 45 (V): 3.399 -0.146 ----- 0.241 2.102 0.397 RESID 46 (Y): -1.967 0.299 ----- -0.095 1.895 0.004 RESID 47 (Q): -1.127 -0.325 ----- -0.238 -2.254 -0.175 RESID 48 (G): 0.731 ----- ----- 0.043 ----- -0.252 RESID 49 (K): 0.350 -0.069 ----- -0.247 -0.330 -0.177 RESID 50 (Q): 3.032 -0.113 ----- 1.113 -2.049 0.360 RESID 51 (L): 4.568 0.270 ----- -1.062 1.054 -0.410 RESID 52 (E): 1.895 -0.012 ----- -0.729 0.756 -0.545 RESID 53 (D): 0.033 -0.215 ----- 0.024 0.239 -0.407 RESID 54 (E): -4.025 0.210 ----- -0.870 -0.514 0.263 RESID 55 (K): 0.777 -0.131 ----- 1.275 1.530 -0.064 RESID 56 (R): -2.475 0.547 ----- ----- 2.389 1.125 RESID 57 (L): 1.444 -0.171 ----- 2.010 -1.291 0.308 RESID 58 (K): -4.507 0.418 ----- -1.349 -0.489 0.432 RESID 59 (D): 1.713 -0.140 ----- 0.573 -0.797 -0.335 RESID 60 (Y): -3.192 0.305 ----- -2.483 0.394 -0.541 RESID 61 (Q): -0.310 0.112 ----- -0.557 -2.135 0.458 RESID 62 (M): 1.887 0.104 ----- 0.037 0.399 0.567 RESID 63 (S): 4.355 0.330 ----- -2.011 2.613 -0.562 RESID 64 (A): 2.906 -0.185 ----- 1.531 -0.987 0.441 RESID 65 (G): 2.159 ----- ----- 0.252 ----- 0.897 RESID 66 (A): -5.397 0.102 ----- 0.562 0.348 -1.068 RESID 67 (T): 1.362 0.703 ----- 0.818 -0.129 -0.341 RESID 68 (F): -1.603 0.108 ----- -2.092 -1.084 0.583 RESID 69 (H): -6.253 0.344 ----- 1.016 0.335 0.630 RESID 70 (M): -0.297 0.596 ----- 0.066 -0.288 0.224 RESID 71 (V): 3.028 -0.084 ----- 0.309 0.886 0.717 RESID 72 (V): -4.511 0.269 ----- 0.962 -0.389 0.255 RESID 73 (A): -0.554 -0.631 ----- 0.339 0.406 0.776 RESID 74 (L): 1.223 -0.414 ----- 0.431 0.950 -0.164 RESID 75 (R): -0.632 0.019 ----- -1.847 0.084 0.080 RESID 76 (A): 7.282 -0.107 ----- 0.109 -1.131 0.800 RESID 77 (G): 0.683 ----- ----- 0.004 ----- -0.338 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 75 Average Difference: -0.211 +/- 2.873 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 79 Average Difference: -0.013 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 75 Average Difference: 0.090 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 70 Average Difference: 0.005 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 75 Average Difference: -0.210 +/- 0.516 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.813 3.329 RESID 2 (L): HA 4.474 4.474 5.106 -0.632 RESID 2 (L): CA 55.275 55.275 53.894 1.381 RESID 2 (L): CB 41.902 41.902 43.613 -1.711 RESID 2 (L): H 8.251 8.251 7.697 0.554 RESID 3 (L): N 126.326 126.326 121.498 4.828 RESID 3 (L): HA 4.796 4.796 4.930 -0.134 RESID 3 (L): CA 53.043 53.043 53.270 -0.227 RESID 3 (L): CB 44.508 44.508 46.022 -1.514 RESID 3 (L): H 8.307 8.307 8.137 0.170 RESID 4 (K): N 121.349 121.349 123.417 -2.068 RESID 4 (K): HA 5.080 5.080 4.996 0.084 RESID 4 (K): CA 54.632 54.632 54.831 -0.199 RESID 4 (K): CB 34.425 34.425 33.900 0.525 RESID 4 (K): H 8.428 8.428 8.437 -0.009 RESID 5 (V): N 122.408 122.408 122.672 -0.264 RESID 5 (V): HA 4.688 4.688 4.923 -0.235 RESID 5 (V): CA 60.326 60.326 59.898 0.428 RESID 5 (V): CB 33.830 33.830 32.834 0.997 RESID 5 (V): H 9.088 9.088 8.361 0.727 RESID 6 (K): N 127.778 127.778 126.282 1.496 RESID 6 (K): HA 5.352 5.352 5.309 0.043 RESID 6 (K): CA 54.675 54.675 53.859 0.816 RESID 6 (K): CB 34.184 34.184 35.265 -1.081 RESID 6 (K): H 9.029 9.029 8.602 0.427 RESID 7 (T): N 116.723 116.723 118.432 -1.709 RESID 7 (T): HA 4.860 4.860 4.745 0.115 RESID 7 (T): CA 60.392 60.392 60.161 0.231 RESID 7 (T): CB 71.189 71.189 69.875 1.314 RESID 7 (T): H 8.790 8.790 8.480 0.310 RESID 8 (V): N 119.340 119.340 121.615 -2.275 RESID 8 (V): HA 4.103 4.103 4.111 -0.008 RESID 8 (V): CA 64.712 64.712 63.505 1.206 RESID 8 (V): CB 31.160 31.160 31.542 -0.382 RESID 8 (V): H 8.872 8.872 8.515 0.357 RESID 9 (S): N 114.630 114.630 114.054 0.576 RESID 9 (S): HA 4.513 4.513 4.507 0.006 RESID 9 (S): CA 57.913 57.913 58.204 -0.291 RESID 9 (S): CB 63.243 63.243 62.853 0.390 RESID 9 (S): H 7.859 7.859 8.091 -0.232 RESID 10 (N): N 115.509 115.509 117.399 -1.890 RESID 10 (N): HA 4.192 4.192 4.438 -0.246 RESID 10 (N): CA 54.961 54.961 54.422 0.539 RESID 10 (N): CB 36.295 36.295 37.195 -0.900 RESID 10 (N): H 8.229 8.229 7.921 0.308 RESID 11 (K): N 120.345 120.345 119.599 0.746 RESID 11 (K): HA 4.255 4.255 4.492 -0.237 RESID 11 (K): CA 56.347 56.347 55.175 1.172 RESID 11 (K): CB 32.936 32.936 33.070 -0.134 RESID 11 (K): H 7.315 7.315 7.566 -0.251 RESID 12 (V): N 125.270 125.270 125.225 0.045 RESID 12 (V): HA 4.637 4.637 4.429 0.208 RESID 12 (V): CA 61.749 61.749 62.028 -0.279 RESID 12 (V): CB 32.192 32.192 32.971 -0.779 RESID 12 (V): H 8.576 8.576 8.327 0.249 RESID 13 (I): N 130.928 130.928 128.115 2.813 RESID 13 (I): HA 4.153 4.153 4.398 -0.245 RESID 13 (I): CA 60.445 60.445 59.551 0.894 RESID 13 (I): CB 40.195 40.195 39.450 0.745 RESID 13 (I): H 9.486 9.486 8.813 0.673 RESID 14 (Q): N 124.762 124.762 127.013 -2.251 RESID 14 (Q): HA 5.062 5.062 4.813 0.249 RESID 14 (Q): CA 54.795 54.795 54.563 0.232 RESID 14 (Q): CB 29.601 29.601 29.229 0.372 RESID 14 (Q): H 8.803 8.803 8.496 0.307 RESID 15 (I): N 126.010 126.010 121.106 4.904 RESID 15 (I): HA 4.513 4.513 4.592 -0.079 RESID 15 (I): CA 59.639 59.639 59.621 0.018 RESID 15 (I): CB 39.171 39.171 40.349 -1.178 RESID 15 (I): H 9.076 9.076 8.108 0.968 RESID 16 (T): N 118.074 118.074 117.279 0.795 RESID 16 (T): HA 4.904 4.904 4.545 0.359 RESID 16 (T): CA 61.462 61.462 61.697 -0.235 RESID 16 (T): CB 69.657 69.657 68.225 1.432 RESID 16 (T): H 9.047 9.047 8.489 0.558 RESID 17 (S): N 113.130 113.130 117.814 -4.684 RESID 17 (S): HA 4.440 4.440 4.607 -0.167 RESID 17 (S): CA 58.002 58.002 58.561 -0.559 RESID 17 (S): CB 64.268 64.268 63.623 0.645 RESID 17 (S): H 7.330 7.330 8.304 -0.974 RESID 18 (L): N 123.241 123.241 124.679 -1.438 RESID 18 (L): HA 4.739 4.739 4.838 -0.099 RESID 18 (L): CA 53.858 53.858 53.740 0.118 RESID 18 (L): CB 42.490 42.490 44.944 -2.454 RESID 18 (L): H 8.728 8.728 7.878 0.850 RESID 19 (T): N 111.915 111.915 115.814 -3.899 RESID 19 (T): HA 4.816 4.816 4.463 0.353 RESID 19 (T): CA 59.575 59.575 61.835 -2.260 RESID 19 (T): CB 72.043 72.043 69.851 2.192 RESID 19 (T): H 9.363 9.363 8.400 0.963 RESID 20 (D): N 117.183 117.183 117.196 -0.013 RESID 20 (D): HA 4.333 4.333 4.792 -0.459 RESID 20 (D): CA 55.729 55.729 53.478 2.251 RESID 20 (D): CB 39.382 39.382 41.359 -1.977 RESID 20 (D): H 8.785 8.785 8.476 0.309 RESID 21 (D): N 116.327 116.327 118.801 -2.474 RESID 21 (D): HA 4.674 4.674 4.593 0.081 RESID 21 (D): CA 54.770 54.770 55.304 -0.534 RESID 21 (D): CB 42.294 42.294 41.662 0.632 RESID 21 (D): H 7.775 7.775 8.110 -0.335 RESID 22 (N): N 117.269 117.269 114.076 3.193 RESID 22 (N): HA 4.892 4.892 4.795 0.097 RESID 22 (N): CA 55.810 55.810 54.730 1.080 RESID 22 (N): CB 41.101 41.101 39.854 1.247 RESID 22 (N): H 7.829 7.829 8.162 -0.333 RESID 23 (T): N 108.639 108.639 114.142 -5.503 RESID 23 (T): HA 5.206 5.206 3.897 1.309 RESID 23 (T): CA 59.830 59.830 66.453 -6.623 RESID 23 (T): CB 72.396 72.396 67.540 4.856 RESID 23 (T): H 9.145 9.145 8.030 1.115 RESID 24 (I): N 120.336 120.336 123.008 -2.672 RESID 24 (I): HA 3.686 3.686 3.845 -0.159 RESID 24 (I): CA 61.580 61.580 64.928 -3.348 RESID 24 (I): CB 33.344 33.344 37.698 -4.354 RESID 24 (I): H 8.477 8.477 8.246 0.231 RESID 25 (A): N 123.489 123.489 122.591 0.898 RESID 25 (A): HA 3.871 3.871 4.182 -0.311 RESID 25 (A): CA 55.956 55.956 55.323 0.633 RESID 25 (A): CB 18.160 18.160 18.145 0.015 RESID 25 (A): H 8.951 8.951 7.704 1.247 RESID 26 (E): N 120.101 120.101 119.106 0.995 RESID 26 (E): HA 4.015 4.015 4.156 -0.141 RESID 26 (E): CA 59.351 59.351 59.116 0.235 RESID 26 (E): CB 28.722 28.722 29.248 -0.526 RESID 26 (E): H 7.988 7.988 8.563 -0.575 RESID 27 (L): N 124.025 124.025 120.270 3.755 RESID 27 (L): HA 4.033 4.033 4.021 0.012 RESID 27 (L): CA 58.662 58.662 57.782 0.880 RESID 27 (L): CB 40.157 40.157 42.193 -2.036 RESID 27 (L): H 8.083 8.083 7.657 0.426 RESID 28 (K): N 119.471 119.471 118.447 1.024 RESID 28 (K): HA 3.799 3.799 4.119 -0.320 RESID 28 (K): CA 61.510 61.510 59.654 1.855 RESID 28 (K): CB 31.848 31.848 31.795 0.053 RESID 28 (K): H 8.746 8.746 8.677 0.069 RESID 29 (G): N 106.034 106.034 107.888 -1.854 RESID 29 (G): CA 47.042 47.042 46.870 0.172 RESID 29 (G): H 8.096 8.096 8.413 -0.317 RESID 30 (K): N 121.196 121.196 122.490 -1.294 RESID 30 (K): HA 4.237 4.237 4.147 0.090 RESID 30 (K): CA 57.342 57.342 58.988 -1.646 RESID 30 (K): CB 30.533 30.533 32.336 -1.803 RESID 30 (K): H 7.704 7.704 7.771 -0.067 RESID 31 (L): N 121.657 121.657 121.151 0.506 RESID 31 (L): HA 4.295 4.295 4.062 0.233 RESID 31 (L): CA 57.282 57.282 57.860 -0.578 RESID 31 (L): CB 42.192 42.192 42.240 -0.048 RESID 31 (L): H 7.948 7.948 8.045 -0.097 RESID 32 (E): N 123.295 123.295 118.459 4.836 RESID 32 (E): HA 4.354 4.354 3.978 0.376 RESID 32 (E): CA 59.304 59.304 58.849 0.455 RESID 32 (E): CB 29.339 29.339 29.023 0.317 RESID 32 (E): H 8.714 8.714 8.160 0.554 RESID 33 (E): N 118.296 118.296 119.964 -1.668 RESID 33 (E): HA 3.986 3.986 4.086 -0.100 RESID 33 (E): CA 59.142 59.142 58.833 0.309 RESID 33 (E): CB 29.602 29.602 29.574 0.028 RESID 33 (E): H 7.470 7.470 7.905 -0.435 RESID 34 (S): N 112.266 112.266 114.570 -2.304 RESID 34 (S): CA 61.150 61.150 61.022 0.128 RESID 34 (S): CB 63.578 63.578 63.248 0.330 RESID 34 (S): H 8.054 8.054 7.812 0.242 RESID 35 (E): N 116.449 116.449 119.900 -3.451 RESID 35 (E): HA 4.367 4.367 4.384 -0.017 RESID 35 (E): CA 55.056 55.056 56.405 -1.349 RESID 35 (E): CB 30.544 30.544 30.206 0.339 RESID 35 (E): H 8.908 8.908 7.784 1.124 RESID 36 (G): N 108.168 108.168 108.838 -0.670 RESID 36 (G): CA 46.424 46.424 46.071 0.353 RESID 36 (G): H 7.930 7.930 8.049 -0.119 RESID 37 (I): N 120.326 120.326 116.843 3.483 RESID 37 (I): CA 56.730 56.730 57.526 -0.796 RESID 37 (I): CB 41.219 41.219 39.346 1.873 RESID 37 (I): H 6.446 6.446 7.239 -0.793 RESID 38 (P): HA 4.176 4.176 4.619 -0.443 RESID 38 (P): CA 63.018 63.018 62.585 0.433 RESID 38 (P): CB 32.159 32.159 32.677 -0.518 RESID 39 (G): N 111.710 111.710 110.324 1.386 RESID 39 (G): CA 47.606 47.606 46.818 0.788 RESID 39 (G): H 9.228 9.228 8.777 0.451 RESID 40 (N): N 114.967 114.967 113.809 1.158 RESID 40 (N): HA 4.512 4.512 4.711 -0.199 RESID 40 (N): CA 54.473 54.473 53.544 0.929 RESID 40 (N): CB 36.510 36.510 38.557 -2.047 RESID 40 (N): H 8.325 8.325 7.910 0.415 RESID 41 (M): N 118.446 118.446 118.772 -0.326 RESID 41 (M): HA 4.557 4.557 4.537 0.020 RESID 41 (M): CA 54.886 54.886 56.192 -1.306 RESID 41 (M): CB 32.632 32.632 33.959 -1.327 RESID 41 (M): H 8.247 8.247 7.914 0.333 RESID 42 (I): N 119.569 119.569 116.218 3.351 RESID 42 (I): HA 4.096 4.096 3.796 0.300 RESID 42 (I): CA 62.749 62.749 61.767 0.982 RESID 42 (I): CB 39.436 39.436 34.738 4.698 RESID 42 (I): H 7.422 7.422 7.920 -0.498 RESID 43 (R): N 127.179 127.179 121.524 5.655 RESID 43 (R): HA 4.580 4.580 4.559 0.021 RESID 43 (R): CA 53.962 53.962 54.503 -0.541 RESID 43 (R): CB 31.029 31.029 32.916 -1.887 RESID 43 (R): H 8.967 8.967 7.965 1.002 RESID 44 (L): N 122.639 122.639 121.923 0.716 RESID 44 (L): HA 5.407 5.407 5.068 0.339 RESID 44 (L): CA 52.695 52.695 53.127 -0.432 RESID 44 (L): CB 46.655 46.655 43.928 2.728 RESID 44 (L): H 8.603 8.603 8.421 0.182 RESID 45 (V): N 121.931 121.931 118.803 3.128 RESID 45 (V): HA 4.708 4.708 4.804 -0.096 RESID 45 (V): CA 60.583 60.583 61.150 -0.567 RESID 45 (V): CB 34.601 34.601 33.344 1.257 RESID 45 (V): H 8.960 8.960 8.507 0.453 RESID 46 (Y): N 126.384 126.384 128.579 -2.195 RESID 46 (Y): HA 5.089 5.089 4.788 0.301 RESID 46 (Y): CA 56.075 56.075 56.177 -0.102 RESID 46 (Y): CB 41.669 41.669 39.916 1.753 RESID 46 (Y): H 8.879 8.879 8.910 -0.031 RESID 47 (Q): N 127.041 127.041 128.158 -1.117 RESID 47 (Q): HA 3.656 3.656 3.975 -0.319 RESID 47 (Q): CA 56.274 56.274 56.784 -0.510 RESID 47 (Q): CB 25.441 25.441 27.771 -2.330 RESID 47 (Q): H 9.323 9.323 9.524 -0.201 RESID 48 (G): N 102.991 102.991 102.567 0.424 RESID 48 (G): CA 45.373 45.373 45.334 0.040 RESID 48 (G): H 8.358 8.358 8.648 -0.290 RESID 49 (K): N 121.595 121.595 121.174 0.421 RESID 49 (K): HA 4.617 4.617 4.676 -0.059 RESID 49 (K): CA 54.340 54.340 54.591 -0.251 RESID 49 (K): CB 34.201 34.201 34.485 -0.284 RESID 49 (K): H 7.819 7.819 8.001 -0.182 RESID 50 (Q): N 122.484 122.484 119.734 2.750 RESID 50 (Q): HA 4.585 4.585 4.703 -0.118 RESID 50 (Q): CA 55.778 55.778 54.623 1.155 RESID 50 (Q): CB 28.701 28.701 30.888 -2.187 RESID 50 (Q): H 8.757 8.757 8.446 0.311 RESID 51 (L): N 125.130 125.130 119.727 5.403 RESID 51 (L): HA 4.300 4.300 3.985 0.315 RESID 51 (L): CA 54.139 54.139 55.216 -1.077 RESID 51 (L): CB 42.225 42.225 41.299 0.926 RESID 51 (L): H 8.442 8.442 8.902 -0.460 RESID 52 (E): N 122.551 122.551 121.306 1.245 RESID 52 (E): HA 4.459 4.459 4.496 -0.037 RESID 52 (E): CA 56.110 56.110 56.601 -0.491 RESID 52 (E): CB 31.046 31.046 30.222 0.824 RESID 52 (E): H 8.125 8.125 8.811 -0.686 RESID 53 (D): N 122.235 122.235 121.951 0.284 RESID 53 (D): HA 4.145 4.145 4.377 -0.232 RESID 53 (D): CA 57.699 57.699 57.713 -0.014 RESID 53 (D): CB 41.011 41.011 40.871 0.140 RESID 53 (D): H 8.346 8.346 8.627 -0.281 RESID 54 (E): N 113.128 113.128 116.898 -3.770 RESID 54 (E): HA 4.315 4.315 4.148 0.167 RESID 54 (E): CA 57.336 57.336 58.391 -1.055 RESID 54 (E): CB 29.042 29.042 29.534 -0.492 RESID 54 (E): H 8.756 8.756 8.556 0.200 RESID 55 (K): N 119.869 119.869 119.538 0.331 RESID 55 (K): HA 4.251 4.251 4.426 -0.175 RESID 55 (K): CA 55.957 55.957 54.569 1.388 RESID 55 (K): CB 32.944 32.944 31.458 1.486 RESID 55 (K): H 7.677 7.677 7.729 -0.052 RESID 56 (R): N 117.724 117.724 120.224 -2.500 RESID 56 (R): HA 4.724 4.724 4.182 0.542 RESID 56 (R): CB 31.120 31.120 28.731 2.389 RESID 56 (R): H 8.797 8.797 7.682 1.115 RESID 57 (L): N 123.223 123.223 121.743 1.480 RESID 57 (L): HA 4.038 4.038 4.227 -0.189 RESID 57 (L): CA 59.424 59.424 57.336 2.088 RESID 57 (L): CB 40.398 40.398 41.701 -1.303 RESID 57 (L): H 8.728 8.728 8.420 0.308 RESID 58 (K): N 114.073 114.073 118.496 -4.423 RESID 58 (K): HA 4.409 4.409 4.000 0.409 RESID 58 (K): CA 57.834 57.834 59.077 -1.243 RESID 58 (K): CB 31.124 31.124 31.600 -0.476 RESID 58 (K): H 8.681 8.681 8.273 0.408 RESID 59 (D): N 120.640 120.640 118.702 1.938 RESID 59 (D): HA 4.419 4.419 4.538 -0.119 RESID 59 (D): CA 56.506 56.506 55.729 0.777 RESID 59 (D): CB 40.048 40.048 40.982 -0.934 RESID 59 (D): H 7.862 7.862 8.082 -0.220 RESID 60 (Y): N 117.775 117.775 119.828 -2.053 RESID 60 (Y): HA 4.616 4.616 4.220 0.396 RESID 60 (Y): CA 58.150 58.150 61.015 -2.865 RESID 60 (Y): CB 39.329 39.329 39.239 0.090 RESID 60 (Y): H 7.545 7.545 7.973 -0.428 RESID 61 (Q): N 117.450 117.450 116.898 0.552 RESID 61 (Q): HA 4.183 4.183 4.123 0.060 RESID 61 (Q): CA 56.617 56.617 57.276 -0.659 RESID 61 (Q): CB 26.578 26.578 28.408 -1.830 RESID 61 (Q): H 8.155 8.155 8.013 0.142 RESID 62 (M): N 120.193 120.193 118.029 2.164 RESID 62 (M): HA 4.470 4.470 4.404 0.066 RESID 62 (M): CA 55.767 55.767 55.947 -0.180 RESID 62 (M): CB 33.105 33.105 32.579 0.526 RESID 62 (M): H 7.997 7.997 7.392 0.605 RESID 63 (S): N 116.722 116.722 111.726 4.996 RESID 63 (S): HA 4.530 4.530 4.193 0.337 RESID 63 (S): CA 57.654 57.654 59.501 -1.847 RESID 63 (S): CB 64.803 64.803 62.010 2.793 RESID 63 (S): H 8.073 8.073 8.575 -0.502 RESID 64 (A): N 123.286 123.286 119.316 3.970 RESID 64 (A): HA 4.256 4.256 4.503 -0.247 RESID 64 (A): CA 53.566 53.566 52.247 1.319 RESID 64 (A): CB 18.242 18.242 19.523 -1.281 RESID 64 (A): H 8.492 8.492 7.946 0.546 RESID 65 (G): N 110.294 110.294 108.117 2.177 RESID 65 (G): CA 45.127 45.127 44.602 0.524 RESID 65 (G): H 8.907 8.907 8.049 0.858 RESID 66 (A): N 123.229 123.229 129.234 -6.005 RESID 66 (A): HA 4.288 4.288 4.223 0.066 RESID 66 (A): CA 52.876 52.876 52.263 0.613 RESID 66 (A): CB 19.826 19.826 19.459 0.367 RESID 66 (A): H 7.572 7.572 8.717 -1.145 RESID 67 (T): N 116.161 116.161 114.763 1.398 RESID 67 (T): HA 5.060 5.060 4.397 0.663 RESID 67 (T): CA 61.493 61.493 60.266 1.227 RESID 67 (T): CB 71.022 71.022 71.186 -0.164 RESID 67 (T): H 8.253 8.253 8.686 -0.433 RESID 68 (F): N 124.518 124.518 126.149 -1.631 RESID 68 (F): HA 5.369 5.369 5.210 0.159 RESID 68 (F): CA 54.013 54.013 55.957 -1.944 RESID 68 (F): CB 40.893 40.893 41.306 -0.413 RESID 68 (F): H 8.989 8.989 8.449 0.540 RESID 69 (H): N 120.835 120.835 126.654 -5.819 RESID 69 (H): HA 5.146 5.146 4.738 0.408 RESID 69 (H): CA 56.131 56.131 54.615 1.516 RESID 69 (H): CB 31.584 31.584 32.106 -0.522 RESID 69 (H): H 9.300 9.300 8.806 0.494 RESID 70 (M): N 122.731 122.731 123.193 -0.462 RESID 70 (M): HA 5.199 5.199 4.496 0.703 RESID 70 (M): CA 54.683 54.683 54.509 0.174 RESID 70 (M): CB 35.426 35.426 35.375 0.051 RESID 70 (M): H 8.563 8.563 8.389 0.174 RESID 71 (V): N 128.801 128.801 125.942 2.859 RESID 71 (V): HA 4.277 4.277 4.343 -0.066 RESID 71 (V): CA 61.343 61.343 60.389 0.954 RESID 71 (V): CB 34.656 34.656 33.725 0.931 RESID 71 (V): H 9.118 9.118 8.445 0.673 RESID 72 (V): N 125.528 125.528 129.360 -3.832 RESID 72 (V): HA 4.618 4.618 4.311 0.307 RESID 72 (V): CA 61.485 61.485 60.829 0.656 RESID 72 (V): CB 32.311 32.311 32.230 0.081 RESID 72 (V): H 8.544 8.544 8.322 0.222 RESID 73 (A): N 131.664 131.664 131.447 0.217 RESID 73 (A): HA 4.323 4.323 4.640 -0.317 RESID 73 (A): CA 51.746 51.746 50.812 0.934 RESID 73 (A): CB 19.445 19.445 19.365 0.080 RESID 73 (A): H 8.957 8.957 8.314 0.643 RESID 74 (L): N 120.722 120.722 122.426 -1.704 RESID 74 (L): HA 4.279 4.279 3.961 0.318 RESID 74 (L): CA 55.191 55.191 55.436 -0.245 RESID 74 (L): CB 42.356 42.356 41.227 1.129 RESID 74 (L): H 8.193 8.193 8.619 -0.426 RESID 75 (R): N 121.022 121.022 121.014 0.008 RESID 75 (R): HA 4.294 4.294 4.385 -0.091 RESID 75 (R): CA 55.604 55.604 55.724 -0.120 RESID 75 (R): CB 30.856 30.856 31.192 -0.336 RESID 75 (R): H 8.207 8.207 8.121 0.086 RESID 76 (A): N 125.815 125.815 121.409 4.406 RESID 76 (A): HA 4.278 4.278 4.157 0.121 RESID 76 (A): CA 52.478 52.478 52.214 0.264 RESID 76 (A): CB 18.813 18.813 18.525 0.288 RESID 76 (A): H 8.471 8.471 7.915 0.556 RESID 77 (G): N 109.110 109.110 106.247 2.863 RESID 77 (G): CA 45.336 45.336 46.839 -1.503 RESID 77 (G): H 8.506 8.506 9.772 -1.266 N HA C CA CB H RESID 3 (L): 4.828 -0.134 ----- -0.227 -1.514 0.170 RESID 4 (K): -2.068 0.084 ----- -0.199 0.525 -0.009 RESID 5 (V): -0.264 -0.235 ----- 0.428 0.997 0.727 RESID 6 (K): 1.496 0.043 ----- 0.816 -1.081 0.427 RESID 7 (T): -1.709 0.115 ----- 0.231 1.314 0.310 RESID 8 (V): -2.275 -0.008 ----- 1.206 -0.382 0.357 RESID 9 (S): 0.576 0.006 ----- -0.291 0.390 -0.232 RESID 10 (N): -1.890 -0.246 ----- 0.539 -0.900 0.308 RESID 11 (K): 0.746 -0.237 ----- 1.172 -0.134 -0.251 RESID 12 (V): 0.045 0.208 ----- -0.279 -0.779 0.249 RESID 13 (I): 2.813 -0.245 ----- 0.894 0.745 0.673 RESID 14 (Q): -2.251 0.249 ----- 0.232 0.372 0.307 RESID 15 (I): 4.904 -0.079 ----- 0.018 -1.178 0.968 RESID 16 (T): 0.795 0.359 ----- -0.235 1.432 0.558 RESID 17 (S): -4.684 -0.167 ----- -0.559 0.645 -0.974 RESID 18 (L): -1.438 -0.099 ----- 0.118 -2.454 0.850 RESID 19 (T): -3.899 0.353 ----- -2.260 2.192 0.963 RESID 20 (D): -0.013 -0.459 ----- 2.251 -1.977 0.309 RESID 21 (D): -2.474 0.081 ----- -0.534 0.632 -0.335 RESID 22 (N): 3.193 0.097 ----- 1.080 1.247 -0.333 RESID 23 (T): -5.503 1.309 ----- -6.623 4.856 1.115 RESID 24 (I): -2.672 -0.159 ----- -3.348 -4.354 0.231 RESID 25 (A): 0.898 -0.311 ----- 0.633 0.015 1.247 RESID 26 (E): 0.995 -0.141 ----- 0.235 -0.526 -0.575 RESID 27 (L): 3.755 0.012 ----- 0.880 -2.036 0.426 RESID 28 (K): 1.024 -0.320 ----- 1.855 0.053 0.069 RESID 29 (G): -1.854 ----- ----- 0.172 ----- -0.317 RESID 30 (K): -1.294 0.090 ----- -1.646 -1.803 -0.067 RESID 31 (L): 0.506 0.233 ----- -0.578 -0.048 -0.097 RESID 32 (E): 4.836 0.376 ----- 0.455 0.317 0.554 RESID 33 (E): -1.668 -0.100 ----- 0.309 0.028 -0.435 RESID 34 (S): -2.304 ----- ----- 0.128 0.330 0.242 RESID 35 (E): -3.451 -0.017 ----- -1.349 0.339 1.124 RESID 36 (G): -0.670 ----- ----- 0.353 ----- -0.119 RESID 37 (I): 3.483 ----- ----- -0.796 1.873 -0.793 RESID 38 (P): ----- -0.443 ----- 0.433 -0.518 ----- RESID 39 (G): 1.386 ----- ----- 0.788 ----- 0.451 RESID 40 (N): 1.158 -0.199 ----- 0.929 -2.047 0.415 RESID 41 (M): -0.326 0.020 ----- -1.306 -1.327 0.333 RESID 42 (I): 3.351 0.300 ----- 0.982 4.698 -0.498 RESID 43 (R): 5.655 0.021 ----- -0.541 -1.887 1.002 RESID 44 (L): 0.716 0.339 ----- -0.432 2.728 0.182 RESID 45 (V): 3.128 -0.096 ----- -0.567 1.257 0.453 RESID 46 (Y): -2.195 0.301 ----- -0.102 1.753 -0.031 RESID 47 (Q): -1.117 -0.319 ----- -0.510 -2.330 -0.201 RESID 48 (G): 0.424 ----- ----- 0.040 ----- -0.290 RESID 49 (K): 0.421 -0.059 ----- -0.251 -0.284 -0.182 RESID 50 (Q): 2.750 -0.118 ----- 1.155 -2.187 0.311 RESID 51 (L): 5.403 0.315 ----- -1.077 0.926 -0.460 RESID 52 (E): 1.245 -0.037 ----- -0.491 0.824 -0.686 RESID 53 (D): 0.284 -0.232 ----- -0.014 0.140 -0.281 RESID 54 (E): -3.770 0.167 ----- -1.055 -0.492 0.200 RESID 55 (K): 0.331 -0.175 ----- 1.388 1.486 -0.052 RESID 56 (R): -2.500 0.542 ----- ----- 2.389 1.115 RESID 57 (L): 1.480 -0.189 ----- 2.088 -1.303 0.308 RESID 58 (K): -4.423 0.409 ----- -1.243 -0.476 0.408 RESID 59 (D): 1.938 -0.119 ----- 0.777 -0.934 -0.220 RESID 60 (Y): -2.053 0.396 ----- -2.865 0.090 -0.428 RESID 61 (Q): 0.552 0.060 ----- -0.659 -1.830 0.142 RESID 62 (M): 2.164 0.066 ----- -0.180 0.526 0.605 RESID 63 (S): 4.996 0.337 ----- -1.847 2.793 -0.502 RESID 64 (A): 3.970 -0.247 ----- 1.319 -1.281 0.546 RESID 65 (G): 2.177 ----- ----- 0.524 ----- 0.858 RESID 66 (A): -6.005 0.066 ----- 0.613 0.367 -1.145 RESID 67 (T): 1.398 0.663 ----- 1.227 -0.164 -0.433 RESID 68 (F): -1.631 0.159 ----- -1.944 -0.413 0.540 RESID 69 (H): -5.819 0.408 ----- 1.516 -0.522 0.494 RESID 70 (M): -0.462 0.703 ----- 0.174 0.051 0.174 RESID 71 (V): 2.859 -0.066 ----- 0.954 0.931 0.673 RESID 72 (V): -3.832 0.307 ----- 0.656 0.081 0.222 RESID 73 (A): 0.217 -0.317 ----- 0.934 0.080 0.643 RESID 74 (L): -1.704 0.318 ----- -0.245 1.129 -0.426 RESID 75 (R): 0.008 -0.091 ----- -0.120 -0.336 0.086 RESID 76 (A): 4.406 0.121 ----- 0.264 0.288 0.556 RESID 77 (G): 2.863 ----- ----- -1.503 ----- -1.266 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 75 Average Difference: -0.204 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 79 Average Difference: -0.044 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 75 Average Difference: 0.050 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 70 Average Difference: -0.023 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 75 Average Difference: -0.158 +/- 0.544 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.482 3.660 RESID 2 (L): HA 4.474 4.474 4.961 -0.487 RESID 2 (L): CA 55.275 55.275 54.075 1.200 RESID 2 (L): CB 41.902 41.902 43.329 -1.427 RESID 2 (L): H 8.251 8.251 7.742 0.510 RESID 3 (L): N 126.326 126.326 121.889 4.437 RESID 3 (L): HA 4.796 4.796 4.934 -0.138 RESID 3 (L): CA 53.043 53.043 53.320 -0.277 RESID 3 (L): CB 44.508 44.508 46.033 -1.525 RESID 3 (L): H 8.307 8.307 7.920 0.387 RESID 4 (K): N 121.349 121.349 123.700 -2.351 RESID 4 (K): HA 5.080 5.080 5.097 -0.017 RESID 4 (K): CA 54.632 54.632 54.681 -0.049 RESID 4 (K): CB 34.425 34.425 33.945 0.480 RESID 4 (K): H 8.428 8.428 8.566 -0.138 RESID 5 (V): N 122.408 122.408 123.174 -0.766 RESID 5 (V): HA 4.688 4.688 4.816 -0.128 RESID 5 (V): CA 60.326 60.326 59.392 0.934 RESID 5 (V): CB 33.830 33.830 32.361 1.468 RESID 5 (V): H 9.088 9.088 8.359 0.729 RESID 6 (K): N 127.778 127.778 124.965 2.813 RESID 6 (K): HA 5.352 5.352 5.078 0.274 RESID 6 (K): CA 54.675 54.675 53.575 1.100 RESID 6 (K): CB 34.184 34.184 34.584 -0.400 RESID 6 (K): H 9.029 9.029 8.370 0.659 RESID 7 (T): N 116.723 116.723 114.588 2.135 RESID 7 (T): HA 4.860 4.860 4.648 0.212 RESID 7 (T): CA 60.392 60.392 59.819 0.573 RESID 7 (T): CB 71.189 71.189 70.934 0.255 RESID 7 (T): H 8.790 8.790 8.309 0.481 RESID 8 (V): N 119.340 119.340 120.303 -0.963 RESID 8 (V): HA 4.103 4.103 4.230 -0.127 RESID 8 (V): CA 64.712 64.712 64.031 0.681 RESID 8 (V): CB 31.160 31.160 31.202 -0.042 RESID 8 (V): H 8.872 8.872 8.741 0.131 RESID 9 (S): N 114.630 114.630 114.467 0.163 RESID 9 (S): HA 4.513 4.513 4.564 -0.051 RESID 9 (S): CA 57.913 57.913 58.372 -0.459 RESID 9 (S): CB 63.243 63.243 63.376 -0.133 RESID 9 (S): H 7.859 7.859 7.554 0.305 RESID 10 (N): N 115.509 115.509 117.475 -1.966 RESID 10 (N): HA 4.192 4.192 4.357 -0.165 RESID 10 (N): CA 54.961 54.961 54.687 0.274 RESID 10 (N): CB 36.295 36.295 37.779 -1.484 RESID 10 (N): H 8.229 8.229 7.850 0.379 RESID 11 (K): N 120.345 120.345 119.368 0.977 RESID 11 (K): HA 4.255 4.255 4.450 -0.195 RESID 11 (K): CA 56.347 56.347 55.128 1.219 RESID 11 (K): CB 32.936 32.936 32.985 -0.049 RESID 11 (K): H 7.315 7.315 7.486 -0.171 RESID 12 (V): N 125.270 125.270 125.360 -0.090 RESID 12 (V): HA 4.637 4.637 4.429 0.208 RESID 12 (V): CA 61.749 61.749 61.435 0.314 RESID 12 (V): CB 32.192 32.192 32.873 -0.681 RESID 12 (V): H 8.576 8.576 8.183 0.393 RESID 13 (I): N 130.928 130.928 127.874 3.054 RESID 13 (I): HA 4.153 4.153 4.409 -0.256 RESID 13 (I): CA 60.445 60.445 59.275 1.170 RESID 13 (I): CB 40.195 40.195 39.524 0.671 RESID 13 (I): H 9.486 9.486 8.727 0.759 RESID 14 (Q): N 124.762 124.762 126.768 -2.006 RESID 14 (Q): HA 5.062 5.062 4.787 0.275 RESID 14 (Q): CA 54.795 54.795 54.824 -0.029 RESID 14 (Q): CB 29.601 29.601 29.190 0.411 RESID 14 (Q): H 8.803 8.803 8.458 0.345 RESID 15 (I): N 126.010 126.010 119.845 6.165 RESID 15 (I): HA 4.513 4.513 4.629 -0.116 RESID 15 (I): CA 59.639 59.639 59.559 0.080 RESID 15 (I): CB 39.171 39.171 40.949 -1.778 RESID 15 (I): H 9.076 9.076 8.050 1.026 RESID 16 (T): N 118.074 118.074 118.122 -0.048 RESID 16 (T): HA 4.904 4.904 4.472 0.432 RESID 16 (T): CA 61.462 61.462 61.459 0.003 RESID 16 (T): CB 69.657 69.657 68.236 1.421 RESID 16 (T): H 9.047 9.047 8.510 0.537 RESID 17 (S): N 113.130 113.130 116.031 -2.901 RESID 17 (S): HA 4.440 4.440 4.594 -0.154 RESID 17 (S): CA 58.002 58.002 58.199 -0.197 RESID 17 (S): CB 64.268 64.268 63.808 0.460 RESID 17 (S): H 7.330 7.330 7.785 -0.455 RESID 18 (L): N 123.241 123.241 125.852 -2.611 RESID 18 (L): HA 4.739 4.739 4.642 0.097 RESID 18 (L): CA 53.858 53.858 54.011 -0.153 RESID 18 (L): CB 42.490 42.490 44.476 -1.986 RESID 18 (L): H 8.728 8.728 8.182 0.546 RESID 19 (T): N 111.915 111.915 115.396 -3.481 RESID 19 (T): HA 4.816 4.816 4.247 0.569 RESID 19 (T): CA 59.575 59.575 61.405 -1.830 RESID 19 (T): CB 72.043 72.043 70.234 1.809 RESID 19 (T): H 9.363 9.363 8.375 0.988 RESID 20 (D): N 117.183 117.183 116.938 0.245 RESID 20 (D): HA 4.333 4.333 4.513 -0.180 RESID 20 (D): CA 55.729 55.729 53.471 2.258 RESID 20 (D): CB 39.382 39.382 41.243 -1.861 RESID 20 (D): H 8.785 8.785 8.272 0.513 RESID 21 (D): N 116.327 116.327 119.477 -3.150 RESID 21 (D): HA 4.674 4.674 4.635 0.039 RESID 21 (D): CA 54.770 54.770 56.807 -2.037 RESID 21 (D): CB 42.294 42.294 42.300 -0.006 RESID 21 (D): H 7.775 7.775 8.312 -0.537 RESID 22 (N): N 117.269 117.269 113.308 3.961 RESID 22 (N): HA 4.892 4.892 4.843 0.049 RESID 22 (N): CA 55.810 55.810 54.164 1.646 RESID 22 (N): CB 41.101 41.101 40.733 0.367 RESID 22 (N): H 7.829 7.829 8.474 -0.645 RESID 23 (T): N 108.639 108.639 114.714 -6.075 RESID 23 (T): HA 5.206 5.206 3.851 1.355 RESID 23 (T): CA 59.830 59.830 65.898 -6.068 RESID 23 (T): CB 72.396 72.396 67.607 4.789 RESID 23 (T): H 9.145 9.145 8.238 0.907 RESID 24 (I): N 120.336 120.336 122.421 -2.085 RESID 24 (I): HA 3.686 3.686 3.882 -0.196 RESID 24 (I): CA 61.580 61.580 64.933 -3.353 RESID 24 (I): CB 33.344 33.344 37.782 -4.438 RESID 24 (I): H 8.477 8.477 8.136 0.341 RESID 25 (A): N 123.489 123.489 122.721 0.768 RESID 25 (A): HA 3.871 3.871 4.227 -0.356 RESID 25 (A): CA 55.956 55.956 55.306 0.650 RESID 25 (A): CB 18.160 18.160 18.168 -0.008 RESID 25 (A): H 8.951 8.951 7.715 1.236 RESID 26 (E): N 120.101 120.101 119.400 0.701 RESID 26 (E): HA 4.015 4.015 4.162 -0.147 RESID 26 (E): CA 59.351 59.351 59.292 0.059 RESID 26 (E): CB 28.722 28.722 29.292 -0.570 RESID 26 (E): H 7.988 7.988 8.517 -0.529 RESID 27 (L): N 124.025 124.025 120.371 3.654 RESID 27 (L): HA 4.033 4.033 4.094 -0.061 RESID 27 (L): CA 58.662 58.662 57.644 1.018 RESID 27 (L): CB 40.157 40.157 41.660 -1.503 RESID 27 (L): H 8.083 8.083 7.567 0.516 RESID 28 (K): N 119.471 119.471 118.739 0.732 RESID 28 (K): HA 3.799 3.799 4.140 -0.341 RESID 28 (K): CA 61.510 61.510 59.747 1.763 RESID 28 (K): CB 31.848 31.848 31.842 0.006 RESID 28 (K): H 8.746 8.746 8.690 0.056 RESID 29 (G): N 106.034 106.034 107.925 -1.891 RESID 29 (G): CA 47.042 47.042 46.896 0.146 RESID 29 (G): H 8.096 8.096 8.441 -0.345 RESID 30 (K): N 121.196 121.196 122.045 -0.849 RESID 30 (K): HA 4.237 4.237 4.135 0.102 RESID 30 (K): CA 57.342 57.342 58.454 -1.112 RESID 30 (K): CB 30.533 30.533 32.304 -1.771 RESID 30 (K): H 7.704 7.704 7.836 -0.132 RESID 31 (L): N 121.657 121.657 120.750 0.907 RESID 31 (L): HA 4.295 4.295 3.996 0.299 RESID 31 (L): CA 57.282 57.282 58.312 -1.030 RESID 31 (L): CB 42.192 42.192 42.166 0.026 RESID 31 (L): H 7.948 7.948 7.906 0.042 RESID 32 (E): N 123.295 123.295 118.541 4.754 RESID 32 (E): HA 4.354 4.354 3.977 0.377 RESID 32 (E): CA 59.304 59.304 58.864 0.440 RESID 32 (E): CB 29.339 29.339 29.062 0.277 RESID 32 (E): H 8.714 8.714 8.070 0.644 RESID 33 (E): N 118.296 118.296 119.747 -1.451 RESID 33 (E): HA 3.986 3.986 4.087 -0.101 RESID 33 (E): CA 59.142 59.142 58.904 0.238 RESID 33 (E): CB 29.602 29.602 29.504 0.098 RESID 33 (E): H 7.470 7.470 7.999 -0.529 RESID 34 (S): N 112.266 112.266 114.413 -2.147 RESID 34 (S): CA 61.150 61.150 61.015 0.135 RESID 34 (S): CB 63.578 63.578 63.279 0.299 RESID 34 (S): H 8.054 8.054 7.745 0.309 RESID 35 (E): N 116.449 116.449 118.384 -1.935 RESID 35 (E): HA 4.367 4.367 4.380 -0.013 RESID 35 (E): CA 55.056 55.056 56.522 -1.466 RESID 35 (E): CB 30.544 30.544 30.390 0.154 RESID 35 (E): H 8.908 8.908 7.773 1.135 RESID 36 (G): N 108.168 108.168 108.809 -0.641 RESID 36 (G): CA 46.424 46.424 46.100 0.324 RESID 36 (G): H 7.930 7.930 8.032 -0.102 RESID 37 (I): N 120.326 120.326 117.356 2.970 RESID 37 (I): CA 56.730 56.730 57.573 -0.843 RESID 37 (I): CB 41.219 41.219 39.823 1.396 RESID 37 (I): H 6.446 6.446 7.322 -0.876 RESID 38 (P): HA 4.176 4.176 4.627 -0.451 RESID 38 (P): CA 63.018 63.018 62.559 0.459 RESID 38 (P): CB 32.159 32.159 32.754 -0.595 RESID 39 (G): N 111.710 111.710 110.438 1.272 RESID 39 (G): CA 47.606 47.606 46.736 0.870 RESID 39 (G): H 9.228 9.228 8.674 0.554 RESID 40 (N): N 114.967 114.967 114.793 0.174 RESID 40 (N): HA 4.512 4.512 4.675 -0.163 RESID 40 (N): CA 54.473 54.473 53.137 1.336 RESID 40 (N): CB 36.510 36.510 38.124 -1.614 RESID 40 (N): H 8.325 8.325 8.078 0.247 RESID 41 (M): N 118.446 118.446 119.735 -1.289 RESID 41 (M): HA 4.557 4.557 4.494 0.063 RESID 41 (M): CA 54.886 54.886 56.631 -1.745 RESID 41 (M): CB 32.632 32.632 33.726 -1.094 RESID 41 (M): H 8.247 8.247 7.974 0.273 RESID 42 (I): N 119.569 119.569 117.303 2.266 RESID 42 (I): HA 4.096 4.096 3.840 0.256 RESID 42 (I): CA 62.749 62.749 61.733 1.016 RESID 42 (I): CB 39.436 39.436 34.931 4.505 RESID 42 (I): H 7.422 7.422 7.902 -0.480 RESID 43 (R): N 127.179 127.179 120.389 6.790 RESID 43 (R): HA 4.580 4.580 4.641 -0.061 RESID 43 (R): CA 53.962 53.962 54.377 -0.415 RESID 43 (R): CB 31.029 31.029 32.083 -1.054 RESID 43 (R): H 8.967 8.967 8.001 0.966 RESID 44 (L): N 122.639 122.639 121.531 1.108 RESID 44 (L): HA 5.407 5.407 5.284 0.123 RESID 44 (L): CA 52.695 52.695 53.382 -0.687 RESID 44 (L): CB 46.655 46.655 43.577 3.078 RESID 44 (L): H 8.603 8.603 8.511 0.092 RESID 45 (V): N 121.931 121.931 118.469 3.462 RESID 45 (V): HA 4.708 4.708 4.857 -0.149 RESID 45 (V): CA 60.583 60.583 60.048 0.535 RESID 45 (V): CB 34.601 34.601 32.249 2.352 RESID 45 (V): H 8.960 8.960 8.538 0.422 RESID 46 (Y): N 126.384 126.384 128.516 -2.132 RESID 46 (Y): HA 5.089 5.089 4.801 0.288 RESID 46 (Y): CA 56.075 56.075 56.323 -0.248 RESID 46 (Y): CB 41.669 41.669 39.830 1.839 RESID 46 (Y): H 8.879 8.879 8.887 -0.008 RESID 47 (Q): N 127.041 127.041 128.234 -1.193 RESID 47 (Q): HA 3.656 3.656 4.004 -0.348 RESID 47 (Q): CA 56.274 56.274 56.586 -0.312 RESID 47 (Q): CB 25.441 25.441 27.568 -2.127 RESID 47 (Q): H 9.323 9.323 9.510 -0.187 RESID 48 (G): N 102.991 102.991 102.019 0.972 RESID 48 (G): CA 45.373 45.373 45.329 0.044 RESID 48 (G): H 8.358 8.358 8.561 -0.203 RESID 49 (K): N 121.595 121.595 121.309 0.286 RESID 49 (K): HA 4.617 4.617 4.674 -0.057 RESID 49 (K): CA 54.340 54.340 54.698 -0.358 RESID 49 (K): CB 34.201 34.201 34.560 -0.359 RESID 49 (K): H 7.819 7.819 7.970 -0.151 RESID 50 (Q): N 122.484 122.484 119.484 3.000 RESID 50 (Q): HA 4.585 4.585 4.777 -0.192 RESID 50 (Q): CA 55.778 55.778 54.709 1.069 RESID 50 (Q): CB 28.701 28.701 30.853 -2.152 RESID 50 (Q): H 8.757 8.757 8.460 0.297 RESID 51 (L): N 125.130 125.130 120.077 5.053 RESID 51 (L): HA 4.300 4.300 3.970 0.331 RESID 51 (L): CA 54.139 54.139 55.110 -0.971 RESID 51 (L): CB 42.225 42.225 41.336 0.889 RESID 51 (L): H 8.442 8.442 8.797 -0.355 RESID 52 (E): N 122.551 122.551 120.109 2.442 RESID 52 (E): HA 4.459 4.459 4.500 -0.041 RESID 52 (E): CA 56.110 56.110 56.625 -0.515 RESID 52 (E): CB 31.046 31.046 30.335 0.711 RESID 52 (E): H 8.125 8.125 8.661 -0.536 RESID 53 (D): N 122.235 122.235 122.017 0.218 RESID 53 (D): HA 4.145 4.145 4.386 -0.241 RESID 53 (D): CA 57.699 57.699 57.926 -0.227 RESID 53 (D): CB 41.011 41.011 40.851 0.160 RESID 53 (D): H 8.346 8.346 8.669 -0.323 RESID 54 (E): N 113.128 113.128 116.778 -3.650 RESID 54 (E): HA 4.315 4.315 4.181 0.134 RESID 54 (E): CA 57.336 57.336 58.177 -0.841 RESID 54 (E): CB 29.042 29.042 29.592 -0.550 RESID 54 (E): H 8.756 8.756 8.563 0.193 RESID 55 (K): N 119.869 119.869 119.208 0.661 RESID 55 (K): HA 4.251 4.251 4.464 -0.213 RESID 55 (K): CA 55.957 55.957 54.710 1.247 RESID 55 (K): CB 32.944 32.944 31.595 1.349 RESID 55 (K): H 7.677 7.677 7.687 -0.010 RESID 56 (R): N 117.724 117.724 120.199 -2.475 RESID 56 (R): HA 4.724 4.724 4.175 0.549 RESID 56 (R): CB 31.120 31.120 28.734 2.386 RESID 56 (R): H 8.797 8.797 7.675 1.122 RESID 57 (L): N 123.223 123.223 121.768 1.455 RESID 57 (L): HA 4.038 4.038 4.229 -0.191 RESID 57 (L): CA 59.424 59.424 57.399 2.025 RESID 57 (L): CB 40.398 40.398 41.717 -1.319 RESID 57 (L): H 8.728 8.728 8.423 0.305 RESID 58 (K): N 114.073 114.073 118.098 -4.025 RESID 58 (K): HA 4.409 4.409 4.026 0.383 RESID 58 (K): CA 57.834 57.834 59.175 -1.341 RESID 58 (K): CB 31.124 31.124 31.540 -0.416 RESID 58 (K): H 8.681 8.681 8.346 0.335 RESID 59 (D): N 120.640 120.640 119.077 1.563 RESID 59 (D): HA 4.419 4.419 4.524 -0.105 RESID 59 (D): CA 56.506 56.506 55.713 0.793 RESID 59 (D): CB 40.048 40.048 40.822 -0.774 RESID 59 (D): H 7.862 7.862 8.151 -0.289 RESID 60 (Y): N 117.775 117.775 119.676 -1.901 RESID 60 (Y): HA 4.616 4.616 4.276 0.340 RESID 60 (Y): CA 58.150 58.150 59.933 -1.783 RESID 60 (Y): CB 39.329 39.329 38.862 0.466 RESID 60 (Y): H 7.545 7.545 7.988 -0.443 RESID 61 (Q): N 117.450 117.450 117.304 0.146 RESID 61 (Q): HA 4.183 4.183 3.997 0.186 RESID 61 (Q): CA 56.617 56.617 57.009 -0.392 RESID 61 (Q): CB 26.578 26.578 28.661 -2.083 RESID 61 (Q): H 8.155 8.155 7.694 0.461 RESID 62 (M): N 120.193 120.193 118.289 1.904 RESID 62 (M): HA 4.470 4.470 4.370 0.100 RESID 62 (M): CA 55.767 55.767 55.791 -0.024 RESID 62 (M): CB 33.105 33.105 32.693 0.412 RESID 62 (M): H 7.997 7.997 7.439 0.558 RESID 63 (S): N 116.722 116.722 111.646 5.076 RESID 63 (S): HA 4.530 4.530 4.190 0.340 RESID 63 (S): CA 57.654 57.654 59.928 -2.274 RESID 63 (S): CB 64.803 64.803 62.158 2.644 RESID 63 (S): H 8.073 8.073 8.655 -0.582 RESID 64 (A): N 123.286 123.286 119.134 4.152 RESID 64 (A): HA 4.256 4.256 4.513 -0.257 RESID 64 (A): CA 53.566 53.566 52.306 1.260 RESID 64 (A): CB 18.242 18.242 19.451 -1.208 RESID 64 (A): H 8.492 8.492 7.898 0.594 RESID 65 (G): N 110.294 110.294 108.148 2.146 RESID 65 (G): CA 45.127 45.127 44.874 0.252 RESID 65 (G): H 8.907 8.907 8.014 0.893 RESID 66 (A): N 123.229 123.229 128.670 -5.441 RESID 66 (A): HA 4.288 4.288 4.144 0.144 RESID 66 (A): CA 52.876 52.876 52.242 0.634 RESID 66 (A): CB 19.826 19.826 19.422 0.404 RESID 66 (A): H 7.572 7.572 8.614 -1.042 RESID 67 (T): N 116.161 116.161 115.071 1.090 RESID 67 (T): HA 5.060 5.060 4.369 0.691 RESID 67 (T): CA 61.493 61.493 60.052 1.441 RESID 67 (T): CB 71.022 71.022 71.003 0.019 RESID 67 (T): H 8.253 8.253 8.542 -0.289 RESID 68 (F): N 124.518 124.518 125.457 -0.939 RESID 68 (F): HA 5.369 5.369 5.082 0.287 RESID 68 (F): CA 54.013 54.013 56.249 -2.236 RESID 68 (F): CB 40.893 40.893 41.850 -0.957 RESID 68 (F): H 8.989 8.989 8.417 0.572 RESID 69 (H): N 120.835 120.835 126.169 -5.334 RESID 69 (H): HA 5.146 5.146 5.130 0.016 RESID 69 (H): CA 56.131 56.131 55.225 0.906 RESID 69 (H): CB 31.584 31.584 32.234 -0.650 RESID 69 (H): H 9.300 9.300 8.910 0.390 RESID 70 (M): N 122.731 122.731 122.916 -0.185 RESID 70 (M): HA 5.199 5.199 4.986 0.213 RESID 70 (M): CA 54.683 54.683 54.922 -0.239 RESID 70 (M): CB 35.426 35.426 35.678 -0.252 RESID 70 (M): H 8.563 8.563 8.617 -0.054 RESID 71 (V): N 128.801 128.801 126.849 1.952 RESID 71 (V): HA 4.277 4.277 4.342 -0.065 RESID 71 (V): CA 61.343 61.343 61.317 0.026 RESID 71 (V): CB 34.656 34.656 33.417 1.239 RESID 71 (V): H 9.118 9.118 8.518 0.600 RESID 72 (V): N 125.528 125.528 128.880 -3.352 RESID 72 (V): HA 4.618 4.618 4.288 0.330 RESID 72 (V): CA 61.485 61.485 60.288 1.197 RESID 72 (V): CB 32.311 32.311 32.447 -0.136 RESID 72 (V): H 8.544 8.544 8.388 0.156 RESID 73 (A): N 131.664 131.664 131.490 0.174 RESID 73 (A): HA 4.323 4.323 4.809 -0.486 RESID 73 (A): CA 51.746 51.746 50.959 0.787 RESID 73 (A): CB 19.445 19.445 19.051 0.394 RESID 73 (A): H 8.957 8.957 8.325 0.632 RESID 74 (L): N 120.722 120.722 119.902 0.820 RESID 74 (L): HA 4.279 4.279 3.948 0.331 RESID 74 (L): CA 55.191 55.191 55.446 -0.255 RESID 74 (L): CB 42.356 42.356 40.002 2.353 RESID 74 (L): H 8.193 8.193 8.625 -0.432 RESID 75 (R): N 121.022 121.022 120.988 0.034 RESID 75 (R): HA 4.294 4.294 4.314 -0.020 RESID 75 (R): CA 55.604 55.604 55.196 0.409 RESID 75 (R): CB 30.856 30.856 30.912 -0.056 RESID 75 (R): H 8.207 8.207 7.871 0.336 RESID 76 (A): N 125.815 125.815 120.918 4.897 RESID 76 (A): HA 4.278 4.278 4.183 0.095 RESID 76 (A): CA 52.478 52.478 52.067 0.411 RESID 76 (A): CB 18.813 18.813 18.491 0.322 RESID 76 (A): H 8.471 8.471 8.356 0.115 RESID 77 (G): N 109.110 109.110 105.755 3.355 RESID 77 (G): CA 45.336 45.336 45.005 0.330 RESID 77 (G): H 8.506 8.506 8.767 -0.261 N HA C CA CB H RESID 3 (L): 4.437 -0.138 ----- -0.277 -1.525 0.387 RESID 4 (K): -2.351 -0.017 ----- -0.049 0.480 -0.138 RESID 5 (V): -0.766 -0.128 ----- 0.934 1.468 0.729 RESID 6 (K): 2.813 0.274 ----- 1.100 -0.400 0.659 RESID 7 (T): 2.135 0.212 ----- 0.573 0.255 0.481 RESID 8 (V): -0.963 -0.127 ----- 0.681 -0.042 0.131 RESID 9 (S): 0.163 -0.051 ----- -0.459 -0.133 0.305 RESID 10 (N): -1.966 -0.165 ----- 0.274 -1.484 0.379 RESID 11 (K): 0.977 -0.195 ----- 1.219 -0.049 -0.171 RESID 12 (V): -0.090 0.208 ----- 0.314 -0.681 0.393 RESID 13 (I): 3.054 -0.256 ----- 1.170 0.671 0.759 RESID 14 (Q): -2.006 0.275 ----- -0.029 0.411 0.345 RESID 15 (I): 6.165 -0.116 ----- 0.080 -1.778 1.026 RESID 16 (T): -0.048 0.432 ----- 0.003 1.421 0.537 RESID 17 (S): -2.901 -0.154 ----- -0.197 0.460 -0.455 RESID 18 (L): -2.611 0.097 ----- -0.153 -1.986 0.546 RESID 19 (T): -3.481 0.569 ----- -1.830 1.809 0.988 RESID 20 (D): 0.245 -0.180 ----- 2.258 -1.861 0.513 RESID 21 (D): -3.150 0.039 ----- -2.037 -0.006 -0.537 RESID 22 (N): 3.961 0.049 ----- 1.646 0.367 -0.645 RESID 23 (T): -6.075 1.355 ----- -6.068 4.789 0.907 RESID 24 (I): -2.085 -0.196 ----- -3.353 -4.438 0.341 RESID 25 (A): 0.768 -0.356 ----- 0.650 -0.008 1.236 RESID 26 (E): 0.701 -0.147 ----- 0.059 -0.570 -0.529 RESID 27 (L): 3.654 -0.061 ----- 1.018 -1.503 0.516 RESID 28 (K): 0.732 -0.341 ----- 1.763 0.006 0.056 RESID 29 (G): -1.891 ----- ----- 0.146 ----- -0.345 RESID 30 (K): -0.849 0.102 ----- -1.112 -1.771 -0.132 RESID 31 (L): 0.907 0.299 ----- -1.030 0.026 0.042 RESID 32 (E): 4.754 0.377 ----- 0.440 0.277 0.644 RESID 33 (E): -1.451 -0.101 ----- 0.238 0.098 -0.529 RESID 34 (S): -2.147 ----- ----- 0.135 0.299 0.309 RESID 35 (E): -1.935 -0.013 ----- -1.466 0.154 1.135 RESID 36 (G): -0.641 ----- ----- 0.324 ----- -0.102 RESID 37 (I): 2.970 ----- ----- -0.843 1.396 -0.876 RESID 38 (P): ----- -0.451 ----- 0.459 -0.595 ----- RESID 39 (G): 1.272 ----- ----- 0.870 ----- 0.554 RESID 40 (N): 0.174 -0.163 ----- 1.336 -1.614 0.247 RESID 41 (M): -1.289 0.063 ----- -1.745 -1.094 0.273 RESID 42 (I): 2.266 0.256 ----- 1.016 4.505 -0.480 RESID 43 (R): 6.790 -0.061 ----- -0.415 -1.054 0.966 RESID 44 (L): 1.108 0.123 ----- -0.687 3.078 0.092 RESID 45 (V): 3.462 -0.149 ----- 0.535 2.352 0.422 RESID 46 (Y): -2.132 0.288 ----- -0.248 1.839 -0.008 RESID 47 (Q): -1.193 -0.348 ----- -0.312 -2.127 -0.187 RESID 48 (G): 0.972 ----- ----- 0.044 ----- -0.203 RESID 49 (K): 0.286 -0.057 ----- -0.358 -0.359 -0.151 RESID 50 (Q): 3.000 -0.192 ----- 1.069 -2.152 0.297 RESID 51 (L): 5.053 0.331 ----- -0.971 0.889 -0.355 RESID 52 (E): 2.442 -0.041 ----- -0.515 0.711 -0.536 RESID 53 (D): 0.218 -0.241 ----- -0.227 0.160 -0.323 RESID 54 (E): -3.650 0.134 ----- -0.841 -0.550 0.193 RESID 55 (K): 0.661 -0.213 ----- 1.247 1.349 -0.010 RESID 56 (R): -2.475 0.549 ----- ----- 2.386 1.122 RESID 57 (L): 1.455 -0.191 ----- 2.025 -1.319 0.305 RESID 58 (K): -4.025 0.383 ----- -1.341 -0.416 0.335 RESID 59 (D): 1.563 -0.105 ----- 0.793 -0.774 -0.289 RESID 60 (Y): -1.901 0.340 ----- -1.783 0.466 -0.443 RESID 61 (Q): 0.146 0.186 ----- -0.392 -2.083 0.461 RESID 62 (M): 1.904 0.100 ----- -0.024 0.412 0.558 RESID 63 (S): 5.076 0.340 ----- -2.274 2.644 -0.582 RESID 64 (A): 4.152 -0.257 ----- 1.260 -1.208 0.594 RESID 65 (G): 2.146 ----- ----- 0.252 ----- 0.893 RESID 66 (A): -5.441 0.144 ----- 0.634 0.404 -1.042 RESID 67 (T): 1.090 0.691 ----- 1.441 0.019 -0.289 RESID 68 (F): -0.939 0.287 ----- -2.236 -0.957 0.572 RESID 69 (H): -5.334 0.016 ----- 0.906 -0.650 0.390 RESID 70 (M): -0.185 0.213 ----- -0.239 -0.252 -0.054 RESID 71 (V): 1.952 -0.065 ----- 0.026 1.239 0.600 RESID 72 (V): -3.352 0.330 ----- 1.197 -0.136 0.156 RESID 73 (A): 0.174 -0.486 ----- 0.787 0.394 0.632 RESID 74 (L): 0.820 0.331 ----- -0.255 2.353 -0.432 RESID 75 (R): 0.034 -0.020 ----- 0.409 -0.056 0.336 RESID 76 (A): 4.897 0.095 ----- 0.411 0.322 0.115 RESID 77 (G): 3.355 ----- ----- 0.330 ----- -0.261 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 75 Average Difference: -0.390 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 79 Average Difference: -0.037 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 75 Average Difference: 0.007 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 70 Average Difference: -0.041 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 75 Average Difference: -0.185 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.924 3.218 RESID 2 (L): HA 4.474 4.474 5.162 -0.688 RESID 2 (L): CA 55.275 55.275 53.935 1.340 RESID 2 (L): CB 41.902 41.902 43.673 -1.771 RESID 2 (L): H 8.251 8.251 7.688 0.563 RESID 3 (L): N 126.326 126.326 121.076 5.250 RESID 3 (L): HA 4.796 4.796 4.931 -0.135 RESID 3 (L): CA 53.043 53.043 53.263 -0.220 RESID 3 (L): CB 44.508 44.508 46.124 -1.616 RESID 3 (L): H 8.307 8.307 8.266 0.041 RESID 4 (K): N 121.349 121.349 123.796 -2.447 RESID 4 (K): HA 5.080 5.080 4.957 0.123 RESID 4 (K): CA 54.632 54.632 54.575 0.057 RESID 4 (K): CB 34.425 34.425 33.937 0.488 RESID 4 (K): H 8.428 8.428 8.409 0.019 RESID 5 (V): N 122.408 122.408 122.201 0.207 RESID 5 (V): HA 4.688 4.688 4.960 -0.272 RESID 5 (V): CA 60.326 60.326 59.837 0.489 RESID 5 (V): CB 33.830 33.830 32.614 1.216 RESID 5 (V): H 9.088 9.088 8.419 0.669 RESID 6 (K): N 127.778 127.778 126.384 1.394 RESID 6 (K): HA 5.352 5.352 5.308 0.044 RESID 6 (K): CA 54.675 54.675 53.917 0.757 RESID 6 (K): CB 34.184 34.184 35.321 -1.137 RESID 6 (K): H 9.029 9.029 8.565 0.464 RESID 7 (T): N 116.723 116.723 117.726 -1.003 RESID 7 (T): HA 4.860 4.860 4.782 0.078 RESID 7 (T): CA 60.392 60.392 60.542 -0.150 RESID 7 (T): CB 71.189 71.189 70.182 1.007 RESID 7 (T): H 8.790 8.790 8.422 0.368 RESID 8 (V): N 119.340 119.340 121.246 -1.906 RESID 8 (V): HA 4.103 4.103 4.109 -0.006 RESID 8 (V): CA 64.712 64.712 64.555 0.157 RESID 8 (V): CB 31.160 31.160 31.848 -0.688 RESID 8 (V): H 8.872 8.872 8.740 0.132 RESID 9 (S): N 114.630 114.630 115.562 -0.932 RESID 9 (S): HA 4.513 4.513 4.444 0.069 RESID 9 (S): CA 57.913 57.913 58.388 -0.475 RESID 9 (S): CB 63.243 63.243 62.894 0.349 RESID 9 (S): H 7.859 7.859 7.939 -0.080 RESID 10 (N): N 115.509 115.509 117.644 -2.135 RESID 10 (N): HA 4.192 4.192 4.392 -0.200 RESID 10 (N): CA 54.961 54.961 54.709 0.252 RESID 10 (N): CB 36.295 36.295 37.410 -1.115 RESID 10 (N): H 8.229 8.229 8.002 0.227 RESID 11 (K): N 120.345 120.345 119.971 0.374 RESID 11 (K): HA 4.255 4.255 4.485 -0.230 RESID 11 (K): CA 56.347 56.347 55.154 1.193 RESID 11 (K): CB 32.936 32.936 33.133 -0.197 RESID 11 (K): H 7.315 7.315 7.566 -0.251 RESID 12 (V): N 125.270 125.270 125.040 0.230 RESID 12 (V): HA 4.637 4.637 4.495 0.142 RESID 12 (V): CA 61.749 61.749 61.757 -0.008 RESID 12 (V): CB 32.192 32.192 32.870 -0.678 RESID 12 (V): H 8.576 8.576 8.331 0.245 RESID 13 (I): N 130.928 130.928 128.414 2.514 RESID 13 (I): HA 4.153 4.153 4.359 -0.206 RESID 13 (I): CA 60.445 60.445 59.782 0.663 RESID 13 (I): CB 40.195 40.195 39.983 0.212 RESID 13 (I): H 9.486 9.486 8.827 0.659 RESID 14 (Q): N 124.762 124.762 128.143 -3.381 RESID 14 (Q): HA 5.062 5.062 4.748 0.314 RESID 14 (Q): CA 54.795 54.795 55.246 -0.451 RESID 14 (Q): CB 29.601 29.601 29.606 -0.005 RESID 14 (Q): H 8.803 8.803 8.567 0.236 RESID 15 (I): N 126.010 126.010 123.518 2.492 RESID 15 (I): HA 4.513 4.513 4.634 -0.121 RESID 15 (I): CA 59.639 59.639 59.400 0.239 RESID 15 (I): CB 39.171 39.171 40.499 -1.328 RESID 15 (I): H 9.076 9.076 8.189 0.887 RESID 16 (T): N 118.074 118.074 117.503 0.571 RESID 16 (T): HA 4.904 4.904 4.598 0.306 RESID 16 (T): CA 61.462 61.462 61.722 -0.260 RESID 16 (T): CB 69.657 69.657 68.584 1.073 RESID 16 (T): H 9.047 9.047 8.457 0.590 RESID 17 (S): N 113.130 113.130 118.599 -5.469 RESID 17 (S): HA 4.440 4.440 4.672 -0.232 RESID 17 (S): CA 58.002 58.002 58.460 -0.458 RESID 17 (S): CB 64.268 64.268 63.115 1.153 RESID 17 (S): H 7.330 7.330 8.384 -1.054 RESID 18 (L): N 123.241 123.241 124.460 -1.219 RESID 18 (L): HA 4.739 4.739 4.821 -0.082 RESID 18 (L): CA 53.858 53.858 53.478 0.380 RESID 18 (L): CB 42.490 42.490 44.875 -2.385 RESID 18 (L): H 8.728 8.728 7.921 0.807 RESID 19 (T): N 111.915 111.915 115.807 -3.892 RESID 19 (T): HA 4.816 4.816 4.306 0.510 RESID 19 (T): CA 59.575 59.575 62.056 -2.481 RESID 19 (T): CB 72.043 72.043 69.768 2.275 RESID 19 (T): H 9.363 9.363 8.311 1.052 RESID 20 (D): N 117.183 117.183 114.840 2.343 RESID 20 (D): HA 4.333 4.333 4.575 -0.242 RESID 20 (D): CA 55.729 55.729 53.648 2.081 RESID 20 (D): CB 39.382 39.382 41.205 -1.823 RESID 20 (D): H 8.785 8.785 8.320 0.465 RESID 21 (D): N 116.327 116.327 118.968 -2.641 RESID 21 (D): HA 4.674 4.674 4.580 0.094 RESID 21 (D): CA 54.770 54.770 56.417 -1.647 RESID 21 (D): CB 42.294 42.294 42.176 0.118 RESID 21 (D): H 7.775 7.775 8.244 -0.469 RESID 22 (N): N 117.269 117.269 114.153 3.116 RESID 22 (N): HA 4.892 4.892 4.870 0.022 RESID 22 (N): CA 55.810 55.810 54.113 1.697 RESID 22 (N): CB 41.101 41.101 40.767 0.334 RESID 22 (N): H 7.829 7.829 8.512 -0.683 RESID 23 (T): N 108.639 108.639 114.689 -6.050 RESID 23 (T): HA 5.206 5.206 3.854 1.352 RESID 23 (T): CA 59.830 59.830 66.069 -6.239 RESID 23 (T): CB 72.396 72.396 67.617 4.779 RESID 23 (T): H 9.145 9.145 8.217 0.928 RESID 24 (I): N 120.336 120.336 122.546 -2.210 RESID 24 (I): HA 3.686 3.686 3.829 -0.143 RESID 24 (I): CA 61.580 61.580 65.332 -3.752 RESID 24 (I): CB 33.344 33.344 37.783 -4.439 RESID 24 (I): H 8.477 8.477 8.110 0.367 RESID 25 (A): N 123.489 123.489 122.424 1.065 RESID 25 (A): HA 3.871 3.871 4.154 -0.283 RESID 25 (A): CA 55.956 55.956 55.326 0.630 RESID 25 (A): CB 18.160 18.160 18.019 0.141 RESID 25 (A): H 8.951 8.951 7.717 1.234 RESID 26 (E): N 120.101 120.101 119.146 0.955 RESID 26 (E): HA 4.015 4.015 4.156 -0.141 RESID 26 (E): CA 59.351 59.351 59.075 0.276 RESID 26 (E): CB 28.722 28.722 29.245 -0.523 RESID 26 (E): H 7.988 7.988 8.545 -0.557 RESID 27 (L): N 124.025 124.025 120.257 3.768 RESID 27 (L): HA 4.033 4.033 4.021 0.012 RESID 27 (L): CA 58.662 58.662 57.765 0.897 RESID 27 (L): CB 40.157 40.157 42.184 -2.027 RESID 27 (L): H 8.083 8.083 7.841 0.242 RESID 28 (K): N 119.471 119.471 118.509 0.962 RESID 28 (K): HA 3.799 3.799 4.146 -0.347 RESID 28 (K): CA 61.510 61.510 59.575 1.935 RESID 28 (K): CB 31.848 31.848 31.683 0.165 RESID 28 (K): H 8.746 8.746 8.642 0.104 RESID 29 (G): N 106.034 106.034 107.880 -1.846 RESID 29 (G): CA 47.042 47.042 46.898 0.145 RESID 29 (G): H 8.096 8.096 8.399 -0.303 RESID 30 (K): N 121.196 121.196 122.016 -0.820 RESID 30 (K): HA 4.237 4.237 4.143 0.094 RESID 30 (K): CA 57.342 57.342 58.446 -1.104 RESID 30 (K): CB 30.533 30.533 32.282 -1.749 RESID 30 (K): H 7.704 7.704 7.850 -0.146 RESID 31 (L): N 121.657 121.657 121.176 0.481 RESID 31 (L): HA 4.295 4.295 4.060 0.235 RESID 31 (L): CA 57.282 57.282 57.906 -0.624 RESID 31 (L): CB 42.192 42.192 42.225 -0.033 RESID 31 (L): H 7.948 7.948 7.987 -0.039 RESID 32 (E): N 123.295 123.295 118.467 4.828 RESID 32 (E): HA 4.354 4.354 3.981 0.373 RESID 32 (E): CA 59.304 59.304 58.826 0.478 RESID 32 (E): CB 29.339 29.339 29.016 0.323 RESID 32 (E): H 8.714 8.714 8.057 0.657 RESID 33 (E): N 118.296 118.296 119.929 -1.633 RESID 33 (E): HA 3.986 3.986 4.101 -0.115 RESID 33 (E): CA 59.142 59.142 58.547 0.595 RESID 33 (E): CB 29.602 29.602 29.469 0.133 RESID 33 (E): H 7.470 7.470 7.929 -0.459 RESID 34 (S): N 112.266 112.266 114.567 -2.301 RESID 34 (S): CA 61.150 61.150 60.972 0.178 RESID 34 (S): CB 63.578 63.578 63.235 0.343 RESID 34 (S): H 8.054 8.054 7.831 0.223 RESID 35 (E): N 116.449 116.449 119.996 -3.547 RESID 35 (E): HA 4.367 4.367 4.336 0.031 RESID 35 (E): CA 55.056 55.056 56.501 -1.445 RESID 35 (E): CB 30.544 30.544 30.015 0.529 RESID 35 (E): H 8.908 8.908 7.783 1.125 RESID 36 (G): N 108.168 108.168 108.758 -0.590 RESID 36 (G): CA 46.424 46.424 45.909 0.515 RESID 36 (G): H 7.930 7.930 7.982 -0.052 RESID 37 (I): N 120.326 120.326 116.049 4.277 RESID 37 (I): CA 56.730 56.730 57.432 -0.702 RESID 37 (I): CB 41.219 41.219 39.387 1.832 RESID 37 (I): H 6.446 6.446 7.086 -0.640 RESID 38 (P): HA 4.176 4.176 4.614 -0.438 RESID 38 (P): CA 63.018 63.018 62.618 0.400 RESID 38 (P): CB 32.159 32.159 32.562 -0.403 RESID 39 (G): N 111.710 111.710 110.170 1.540 RESID 39 (G): CA 47.606 47.606 46.691 0.915 RESID 39 (G): H 9.228 9.228 8.677 0.551 RESID 40 (N): N 114.967 114.967 114.720 0.247 RESID 40 (N): HA 4.512 4.512 4.664 -0.152 RESID 40 (N): CA 54.473 54.473 53.543 0.930 RESID 40 (N): CB 36.510 36.510 38.155 -1.645 RESID 40 (N): H 8.325 8.325 7.972 0.353 RESID 41 (M): N 118.446 118.446 118.793 -0.347 RESID 41 (M): HA 4.557 4.557 4.471 0.086 RESID 41 (M): CA 54.886 54.886 56.417 -1.532 RESID 41 (M): CB 32.632 32.632 33.648 -1.016 RESID 41 (M): H 8.247 8.247 7.906 0.341 RESID 42 (I): N 119.569 119.569 117.035 2.534 RESID 42 (I): HA 4.096 4.096 3.739 0.357 RESID 42 (I): CA 62.749 62.749 62.009 0.740 RESID 42 (I): CB 39.436 39.436 35.656 3.780 RESID 42 (I): H 7.422 7.422 7.849 -0.427 RESID 43 (R): N 127.179 127.179 121.553 5.626 RESID 43 (R): HA 4.580 4.580 4.599 -0.019 RESID 43 (R): CA 53.962 53.962 54.723 -0.761 RESID 43 (R): CB 31.029 31.029 32.857 -1.828 RESID 43 (R): H 8.967 8.967 7.830 1.137 RESID 44 (L): N 122.639 122.639 121.800 0.839 RESID 44 (L): HA 5.407 5.407 5.034 0.373 RESID 44 (L): CA 52.695 52.695 53.266 -0.571 RESID 44 (L): CB 46.655 46.655 43.755 2.900 RESID 44 (L): H 8.603 8.603 8.416 0.187 RESID 45 (V): N 121.931 121.931 118.412 3.519 RESID 45 (V): HA 4.708 4.708 4.819 -0.112 RESID 45 (V): CA 60.583 60.583 60.285 0.298 RESID 45 (V): CB 34.601 34.601 32.628 1.973 RESID 45 (V): H 8.960 8.960 8.494 0.466 RESID 46 (Y): N 126.384 126.384 128.473 -2.089 RESID 46 (Y): HA 5.089 5.089 4.771 0.318 RESID 46 (Y): CA 56.075 56.075 56.553 -0.478 RESID 46 (Y): CB 41.669 41.669 39.642 2.027 RESID 46 (Y): H 8.879 8.879 8.878 0.001 RESID 47 (Q): N 127.041 127.041 128.164 -1.123 RESID 47 (Q): HA 3.656 3.656 3.997 -0.341 RESID 47 (Q): CA 56.274 56.274 56.557 -0.283 RESID 47 (Q): CB 25.441 25.441 27.609 -2.168 RESID 47 (Q): H 9.323 9.323 9.517 -0.194 RESID 48 (G): N 102.991 102.991 101.616 1.375 RESID 48 (G): CA 45.373 45.373 45.307 0.066 RESID 48 (G): H 8.358 8.358 8.552 -0.194 RESID 49 (K): N 121.595 121.595 120.263 1.332 RESID 49 (K): HA 4.617 4.617 4.730 -0.113 RESID 49 (K): CA 54.340 54.340 54.703 -0.363 RESID 49 (K): CB 34.201 34.201 34.767 -0.566 RESID 49 (K): H 7.819 7.819 7.938 -0.119 RESID 50 (Q): N 122.484 122.484 118.521 3.963 RESID 50 (Q): HA 4.585 4.585 4.786 -0.201 RESID 50 (Q): CA 55.778 55.778 54.384 1.394 RESID 50 (Q): CB 28.701 28.701 31.058 -2.357 RESID 50 (Q): H 8.757 8.757 8.217 0.540 RESID 51 (L): N 125.130 125.130 119.114 6.016 RESID 51 (L): HA 4.300 4.300 3.945 0.355 RESID 51 (L): CA 54.139 54.139 55.156 -1.017 RESID 51 (L): CB 42.225 42.225 41.185 1.040 RESID 51 (L): H 8.442 8.442 8.814 -0.372 RESID 52 (E): N 122.551 122.551 120.689 1.862 RESID 52 (E): HA 4.459 4.459 4.405 0.054 RESID 52 (E): CA 56.110 56.110 56.617 -0.507 RESID 52 (E): CB 31.046 31.046 30.283 0.763 RESID 52 (E): H 8.125 8.125 8.726 -0.601 RESID 53 (D): N 122.235 122.235 121.540 0.695 RESID 53 (D): HA 4.145 4.145 4.338 -0.193 RESID 53 (D): CA 57.699 57.699 58.097 -0.398 RESID 53 (D): CB 41.011 41.011 40.900 0.111 RESID 53 (D): H 8.346 8.346 8.687 -0.341 RESID 54 (E): N 113.128 113.128 117.647 -4.519 RESID 54 (E): HA 4.315 4.315 4.150 0.165 RESID 54 (E): CA 57.336 57.336 58.394 -1.058 RESID 54 (E): CB 29.042 29.042 29.591 -0.549 RESID 54 (E): H 8.756 8.756 8.529 0.227 RESID 55 (K): N 119.869 119.869 119.590 0.279 RESID 55 (K): HA 4.251 4.251 4.431 -0.180 RESID 55 (K): CA 55.957 55.957 54.582 1.375 RESID 55 (K): CB 32.944 32.944 31.435 1.509 RESID 55 (K): H 7.677 7.677 7.748 -0.071 RESID 56 (R): N 117.724 117.724 120.226 -2.502 RESID 56 (R): HA 4.724 4.724 4.177 0.547 RESID 56 (R): CB 31.120 31.120 28.729 2.391 RESID 56 (R): H 8.797 8.797 7.679 1.118 RESID 57 (L): N 123.223 123.223 121.745 1.478 RESID 57 (L): HA 4.038 4.038 4.225 -0.187 RESID 57 (L): CA 59.424 59.424 57.363 2.061 RESID 57 (L): CB 40.398 40.398 41.715 -1.317 RESID 57 (L): H 8.728 8.728 8.421 0.307 RESID 58 (K): N 114.073 114.073 118.494 -4.421 RESID 58 (K): HA 4.409 4.409 3.998 0.411 RESID 58 (K): CA 57.834 57.834 59.083 -1.249 RESID 58 (K): CB 31.124 31.124 31.597 -0.473 RESID 58 (K): H 8.681 8.681 8.271 0.409 RESID 59 (D): N 120.640 120.640 118.521 2.119 RESID 59 (D): HA 4.419 4.419 4.580 -0.161 RESID 59 (D): CA 56.506 56.506 56.056 0.450 RESID 59 (D): CB 40.048 40.048 41.051 -1.003 RESID 59 (D): H 7.862 7.862 8.046 -0.184 RESID 60 (Y): N 117.775 117.775 120.693 -2.918 RESID 60 (Y): HA 4.616 4.616 4.254 0.362 RESID 60 (Y): CA 58.150 58.150 60.999 -2.849 RESID 60 (Y): CB 39.329 39.329 38.899 0.430 RESID 60 (Y): H 7.545 7.545 8.037 -0.491 RESID 61 (Q): N 117.450 117.450 117.442 0.008 RESID 61 (Q): HA 4.183 4.183 4.048 0.135 RESID 61 (Q): CA 56.617 56.617 57.538 -0.921 RESID 61 (Q): CB 26.578 26.578 27.926 -1.348 RESID 61 (Q): H 8.155 8.155 7.904 0.251 RESID 62 (M): N 120.193 120.193 119.708 0.485 RESID 62 (M): HA 4.470 4.470 4.355 0.115 RESID 62 (M): CA 55.767 55.767 55.342 0.425 RESID 62 (M): CB 33.105 33.105 32.626 0.479 RESID 62 (M): H 7.997 7.997 7.459 0.538 RESID 63 (S): N 116.722 116.722 111.607 5.115 RESID 63 (S): HA 4.530 4.530 4.239 0.291 RESID 63 (S): CA 57.654 57.654 59.309 -1.655 RESID 63 (S): CB 64.803 64.803 62.054 2.748 RESID 63 (S): H 8.073 8.073 8.661 -0.588 RESID 64 (A): N 123.286 123.286 119.561 3.725 RESID 64 (A): HA 4.256 4.256 4.512 -0.256 RESID 64 (A): CA 53.566 53.566 52.225 1.341 RESID 64 (A): CB 18.242 18.242 19.697 -1.455 RESID 64 (A): H 8.492 8.492 7.959 0.533 RESID 65 (G): N 110.294 110.294 108.164 2.130 RESID 65 (G): CA 45.127 45.127 44.597 0.530 RESID 65 (G): H 8.907 8.907 8.038 0.869 RESID 66 (A): N 123.229 123.229 128.948 -5.719 RESID 66 (A): HA 4.288 4.288 4.235 0.053 RESID 66 (A): CA 52.876 52.876 52.210 0.666 RESID 66 (A): CB 19.826 19.826 19.421 0.405 RESID 66 (A): H 7.572 7.572 8.662 -1.090 RESID 67 (T): N 116.161 116.161 115.071 1.090 RESID 67 (T): HA 5.060 5.060 4.397 0.663 RESID 67 (T): CA 61.493 61.493 60.123 1.369 RESID 67 (T): CB 71.022 71.022 71.126 -0.104 RESID 67 (T): H 8.253 8.253 8.630 -0.377 RESID 68 (F): N 124.518 124.518 126.340 -1.822 RESID 68 (F): HA 5.369 5.369 5.181 0.188 RESID 68 (F): CA 54.013 54.013 55.995 -1.982 RESID 68 (F): CB 40.893 40.893 41.608 -0.715 RESID 68 (F): H 8.989 8.989 8.335 0.654 RESID 69 (H): N 120.835 120.835 127.166 -6.331 RESID 69 (H): HA 5.146 5.146 4.775 0.371 RESID 69 (H): CA 56.131 56.131 55.092 1.039 RESID 69 (H): CB 31.584 31.584 31.350 0.234 RESID 69 (H): H 9.300 9.300 8.809 0.491 RESID 70 (M): N 122.731 122.731 122.592 0.139 RESID 70 (M): HA 5.199 5.199 4.615 0.584 RESID 70 (M): CA 54.683 54.683 54.753 -0.070 RESID 70 (M): CB 35.426 35.426 35.592 -0.166 RESID 70 (M): H 8.563 8.563 8.277 0.286 RESID 71 (V): N 128.801 128.801 127.098 1.703 RESID 71 (V): HA 4.277 4.277 4.297 -0.020 RESID 71 (V): CA 61.343 61.343 60.980 0.363 RESID 71 (V): CB 34.656 34.656 33.211 1.445 RESID 71 (V): H 9.118 9.118 8.452 0.666 RESID 72 (V): N 125.528 125.528 128.694 -3.166 RESID 72 (V): HA 4.618 4.618 4.294 0.324 RESID 72 (V): CA 61.485 61.485 60.435 1.050 RESID 72 (V): CB 32.311 32.311 32.337 -0.026 RESID 72 (V): H 8.544 8.544 8.352 0.192 RESID 73 (A): N 131.664 131.664 131.791 -0.127 RESID 73 (A): HA 4.323 4.323 4.728 -0.405 RESID 73 (A): CA 51.746 51.746 51.712 0.034 RESID 73 (A): CB 19.445 19.445 18.493 0.952 RESID 73 (A): H 8.957 8.957 8.630 0.327 RESID 74 (L): N 120.722 120.722 121.608 -0.886 RESID 74 (L): HA 4.279 4.279 4.381 -0.102 RESID 74 (L): CA 55.191 55.191 55.250 -0.059 RESID 74 (L): CB 42.356 42.356 42.631 -0.275 RESID 74 (L): H 8.193 8.193 8.560 -0.367 RESID 75 (R): N 121.022 121.022 120.572 0.450 RESID 75 (R): HA 4.294 4.294 4.244 0.050 RESID 75 (R): CA 55.604 55.604 55.900 -0.296 RESID 75 (R): CB 30.856 30.856 30.604 0.253 RESID 75 (R): H 8.207 8.207 7.941 0.266 RESID 76 (A): N 125.815 125.815 122.539 3.276 RESID 76 (A): HA 4.278 4.278 4.231 0.047 RESID 76 (A): CA 52.478 52.478 52.081 0.397 RESID 76 (A): CB 18.813 18.813 19.446 -0.633 RESID 76 (A): H 8.471 8.471 8.274 0.197 RESID 77 (G): N 109.110 109.110 106.159 2.951 RESID 77 (G): CA 45.336 45.336 44.142 1.194 RESID 77 (G): H 8.506 8.506 8.272 0.234 N HA C CA CB H RESID 3 (L): 5.250 -0.135 ----- -0.220 -1.616 0.041 RESID 4 (K): -2.447 0.123 ----- 0.057 0.488 0.019 RESID 5 (V): 0.207 -0.272 ----- 0.489 1.216 0.669 RESID 6 (K): 1.394 0.044 ----- 0.757 -1.137 0.464 RESID 7 (T): -1.003 0.078 ----- -0.150 1.007 0.368 RESID 8 (V): -1.906 -0.006 ----- 0.157 -0.688 0.132 RESID 9 (S): -0.932 0.069 ----- -0.475 0.349 -0.080 RESID 10 (N): -2.135 -0.200 ----- 0.252 -1.115 0.227 RESID 11 (K): 0.374 -0.230 ----- 1.193 -0.197 -0.251 RESID 12 (V): 0.230 0.142 ----- -0.008 -0.678 0.245 RESID 13 (I): 2.514 -0.206 ----- 0.663 0.212 0.659 RESID 14 (Q): -3.381 0.314 ----- -0.451 -0.005 0.236 RESID 15 (I): 2.492 -0.121 ----- 0.239 -1.328 0.887 RESID 16 (T): 0.571 0.306 ----- -0.260 1.073 0.590 RESID 17 (S): -5.469 -0.232 ----- -0.458 1.153 -1.054 RESID 18 (L): -1.219 -0.082 ----- 0.380 -2.385 0.807 RESID 19 (T): -3.892 0.510 ----- -2.481 2.275 1.052 RESID 20 (D): 2.343 -0.242 ----- 2.081 -1.823 0.465 RESID 21 (D): -2.641 0.094 ----- -1.647 0.118 -0.469 RESID 22 (N): 3.116 0.022 ----- 1.697 0.334 -0.683 RESID 23 (T): -6.050 1.352 ----- -6.239 4.779 0.928 RESID 24 (I): -2.210 -0.143 ----- -3.752 -4.439 0.367 RESID 25 (A): 1.065 -0.283 ----- 0.630 0.141 1.234 RESID 26 (E): 0.955 -0.141 ----- 0.276 -0.523 -0.557 RESID 27 (L): 3.768 0.012 ----- 0.897 -2.027 0.242 RESID 28 (K): 0.962 -0.347 ----- 1.935 0.165 0.104 RESID 29 (G): -1.846 ----- ----- 0.145 ----- -0.303 RESID 30 (K): -0.820 0.094 ----- -1.104 -1.749 -0.146 RESID 31 (L): 0.481 0.235 ----- -0.624 -0.033 -0.039 RESID 32 (E): 4.828 0.373 ----- 0.478 0.323 0.657 RESID 33 (E): -1.633 -0.115 ----- 0.595 0.133 -0.459 RESID 34 (S): -2.301 ----- ----- 0.178 0.343 0.223 RESID 35 (E): -3.547 0.031 ----- -1.445 0.529 1.125 RESID 36 (G): -0.590 ----- ----- 0.515 ----- -0.052 RESID 37 (I): 4.277 ----- ----- -0.702 1.832 -0.640 RESID 38 (P): ----- -0.438 ----- 0.400 -0.403 ----- RESID 39 (G): 1.540 ----- ----- 0.915 ----- 0.551 RESID 40 (N): 0.247 -0.152 ----- 0.930 -1.645 0.353 RESID 41 (M): -0.347 0.086 ----- -1.532 -1.016 0.341 RESID 42 (I): 2.534 0.357 ----- 0.740 3.780 -0.427 RESID 43 (R): 5.626 -0.019 ----- -0.761 -1.828 1.137 RESID 44 (L): 0.839 0.373 ----- -0.571 2.900 0.187 RESID 45 (V): 3.519 -0.112 ----- 0.298 1.973 0.466 RESID 46 (Y): -2.089 0.318 ----- -0.478 2.027 0.001 RESID 47 (Q): -1.123 -0.341 ----- -0.283 -2.168 -0.194 RESID 48 (G): 1.375 ----- ----- 0.066 ----- -0.194 RESID 49 (K): 1.332 -0.113 ----- -0.363 -0.566 -0.119 RESID 50 (Q): 3.963 -0.201 ----- 1.394 -2.357 0.540 RESID 51 (L): 6.016 0.355 ----- -1.017 1.040 -0.372 RESID 52 (E): 1.862 0.054 ----- -0.507 0.763 -0.601 RESID 53 (D): 0.695 -0.193 ----- -0.398 0.111 -0.341 RESID 54 (E): -4.519 0.165 ----- -1.058 -0.549 0.227 RESID 55 (K): 0.279 -0.180 ----- 1.375 1.509 -0.071 RESID 56 (R): -2.502 0.547 ----- ----- 2.391 1.118 RESID 57 (L): 1.478 -0.187 ----- 2.061 -1.317 0.307 RESID 58 (K): -4.421 0.411 ----- -1.249 -0.473 0.409 RESID 59 (D): 2.119 -0.161 ----- 0.450 -1.003 -0.184 RESID 60 (Y): -2.918 0.362 ----- -2.849 0.430 -0.491 RESID 61 (Q): 0.008 0.135 ----- -0.921 -1.348 0.251 RESID 62 (M): 0.485 0.115 ----- 0.425 0.479 0.538 RESID 63 (S): 5.115 0.291 ----- -1.655 2.748 -0.588 RESID 64 (A): 3.725 -0.256 ----- 1.341 -1.455 0.533 RESID 65 (G): 2.130 ----- ----- 0.530 ----- 0.869 RESID 66 (A): -5.719 0.053 ----- 0.666 0.405 -1.090 RESID 67 (T): 1.090 0.663 ----- 1.369 -0.104 -0.377 RESID 68 (F): -1.822 0.188 ----- -1.982 -0.715 0.654 RESID 69 (H): -6.331 0.371 ----- 1.039 0.234 0.491 RESID 70 (M): 0.139 0.584 ----- -0.070 -0.166 0.286 RESID 71 (V): 1.703 -0.020 ----- 0.363 1.445 0.666 RESID 72 (V): -3.166 0.324 ----- 1.050 -0.026 0.192 RESID 73 (A): -0.127 -0.405 ----- 0.034 0.952 0.327 RESID 74 (L): -0.886 -0.102 ----- -0.059 -0.275 -0.367 RESID 75 (R): 0.450 0.050 ----- -0.296 0.253 0.266 RESID 76 (A): 3.276 0.047 ----- 0.397 -0.633 0.197 RESID 77 (G): 2.951 ----- ----- 1.194 ----- 0.234 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 75 Average Difference: -0.167 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 79 Average Difference: -0.043 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 75 Average Difference: 0.054 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 70 Average Difference: -0.005 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 75 Average Difference: -0.177 +/- 0.514 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.193 3.949 RESID 2 (L): HA 4.474 4.474 4.986 -0.512 RESID 2 (L): CA 55.275 55.275 54.060 1.215 RESID 2 (L): CB 41.902 41.902 43.538 -1.636 RESID 2 (L): H 8.251 8.251 7.749 0.502 RESID 3 (L): N 126.326 126.326 121.548 4.778 RESID 3 (L): HA 4.796 4.796 4.933 -0.137 RESID 3 (L): CA 53.043 53.043 53.323 -0.280 RESID 3 (L): CB 44.508 44.508 46.085 -1.577 RESID 3 (L): H 8.307 8.307 7.965 0.342 RESID 4 (K): N 121.349 121.349 123.952 -2.603 RESID 4 (K): HA 5.080 5.080 5.132 -0.052 RESID 4 (K): CA 54.632 54.632 54.468 0.164 RESID 4 (K): CB 34.425 34.425 34.084 0.341 RESID 4 (K): H 8.428 8.428 8.467 -0.039 RESID 5 (V): N 122.408 122.408 122.985 -0.577 RESID 5 (V): HA 4.688 4.688 4.773 -0.085 RESID 5 (V): CA 60.326 60.326 59.557 0.769 RESID 5 (V): CB 33.830 33.830 32.541 1.289 RESID 5 (V): H 9.088 9.088 8.489 0.599 RESID 6 (K): N 127.778 127.778 124.902 2.876 RESID 6 (K): HA 5.352 5.352 5.282 0.070 RESID 6 (K): CA 54.675 54.675 53.949 0.726 RESID 6 (K): CB 34.184 34.184 34.965 -0.781 RESID 6 (K): H 9.029 9.029 8.632 0.397 RESID 7 (T): N 116.723 116.723 114.144 2.579 RESID 7 (T): HA 4.860 4.860 4.630 0.230 RESID 7 (T): CA 60.392 60.392 60.058 0.334 RESID 7 (T): CB 71.189 71.189 71.120 0.069 RESID 7 (T): H 8.790 8.790 8.326 0.464 RESID 8 (V): N 119.340 119.340 120.118 -0.778 RESID 8 (V): HA 4.103 4.103 4.166 -0.063 RESID 8 (V): CA 64.712 64.712 64.180 0.532 RESID 8 (V): CB 31.160 31.160 31.788 -0.628 RESID 8 (V): H 8.872 8.872 8.677 0.195 RESID 9 (S): N 114.630 114.630 116.124 -1.494 RESID 9 (S): HA 4.513 4.513 4.490 0.023 RESID 9 (S): CA 57.913 57.913 58.338 -0.425 RESID 9 (S): CB 63.243 63.243 63.218 0.025 RESID 9 (S): H 7.859 7.859 7.678 0.181 RESID 10 (N): N 115.509 115.509 117.660 -2.151 RESID 10 (N): HA 4.192 4.192 4.357 -0.165 RESID 10 (N): CA 54.961 54.961 54.826 0.135 RESID 10 (N): CB 36.295 36.295 37.526 -1.231 RESID 10 (N): H 8.229 8.229 8.046 0.183 RESID 11 (K): N 120.345 120.345 119.608 0.737 RESID 11 (K): HA 4.255 4.255 4.516 -0.261 RESID 11 (K): CA 56.347 56.347 55.052 1.295 RESID 11 (K): CB 32.936 32.936 33.116 -0.180 RESID 11 (K): H 7.315 7.315 7.602 -0.287 RESID 12 (V): N 125.270 125.270 125.189 0.081 RESID 12 (V): HA 4.637 4.637 4.577 0.060 RESID 12 (V): CA 61.749 61.749 61.617 0.132 RESID 12 (V): CB 32.192 32.192 33.040 -0.848 RESID 12 (V): H 8.576 8.576 8.276 0.300 RESID 13 (I): N 130.928 130.928 127.478 3.450 RESID 13 (I): HA 4.153 4.153 4.419 -0.266 RESID 13 (I): CA 60.445 60.445 59.493 0.952 RESID 13 (I): CB 40.195 40.195 39.920 0.275 RESID 13 (I): H 9.486 9.486 8.785 0.701 RESID 14 (Q): N 124.762 124.762 126.519 -1.757 RESID 14 (Q): HA 5.062 5.062 4.840 0.222 RESID 14 (Q): CA 54.795 54.795 54.608 0.186 RESID 14 (Q): CB 29.601 29.601 29.402 0.199 RESID 14 (Q): H 8.803 8.803 8.457 0.346 RESID 15 (I): N 126.010 126.010 119.997 6.013 RESID 15 (I): HA 4.513 4.513 4.702 -0.189 RESID 15 (I): CA 59.639 59.639 59.684 -0.045 RESID 15 (I): CB 39.171 39.171 40.762 -1.591 RESID 15 (I): H 9.076 9.076 8.066 1.010 RESID 16 (T): N 118.074 118.074 118.035 0.039 RESID 16 (T): HA 4.904 4.904 4.465 0.439 RESID 16 (T): CA 61.462 61.462 61.109 0.353 RESID 16 (T): CB 69.657 69.657 68.639 1.018 RESID 16 (T): H 9.047 9.047 8.501 0.546 RESID 17 (S): N 113.130 113.130 116.686 -3.556 RESID 17 (S): HA 4.440 4.440 4.625 -0.185 RESID 17 (S): CA 58.002 58.002 58.398 -0.396 RESID 17 (S): CB 64.268 64.268 63.736 0.532 RESID 17 (S): H 7.330 7.330 7.961 -0.631 RESID 18 (L): N 123.241 123.241 125.092 -1.851 RESID 18 (L): HA 4.739 4.739 4.715 0.024 RESID 18 (L): CA 53.858 53.858 54.084 -0.226 RESID 18 (L): CB 42.490 42.490 44.604 -2.114 RESID 18 (L): H 8.728 8.728 8.088 0.640 RESID 19 (T): N 111.915 111.915 114.435 -2.520 RESID 19 (T): HA 4.816 4.816 4.226 0.590 RESID 19 (T): CA 59.575 59.575 61.557 -1.982 RESID 19 (T): CB 72.043 72.043 70.287 1.756 RESID 19 (T): H 9.363 9.363 8.360 1.003 RESID 20 (D): N 117.183 117.183 116.595 0.588 RESID 20 (D): HA 4.333 4.333 4.554 -0.221 RESID 20 (D): CA 55.729 55.729 53.721 2.008 RESID 20 (D): CB 39.382 39.382 41.383 -2.001 RESID 20 (D): H 8.785 8.785 8.446 0.339 RESID 21 (D): N 116.327 116.327 119.824 -3.497 RESID 21 (D): HA 4.674 4.674 4.647 0.027 RESID 21 (D): CA 54.770 54.770 56.517 -1.747 RESID 21 (D): CB 42.294 42.294 42.224 0.070 RESID 21 (D): H 7.775 7.775 8.258 -0.483 RESID 22 (N): N 117.269 117.269 113.490 3.779 RESID 22 (N): HA 4.892 4.892 4.836 0.056 RESID 22 (N): CA 55.810 55.810 54.104 1.706 RESID 22 (N): CB 41.101 41.101 40.925 0.176 RESID 22 (N): H 7.829 7.829 8.473 -0.644 RESID 23 (T): N 108.639 108.639 114.796 -6.157 RESID 23 (T): HA 5.206 5.206 3.854 1.352 RESID 23 (T): CA 59.830 59.830 65.957 -6.127 RESID 23 (T): CB 72.396 72.396 67.635 4.761 RESID 23 (T): H 9.145 9.145 8.219 0.926 RESID 24 (I): N 120.336 120.336 122.464 -2.128 RESID 24 (I): HA 3.686 3.686 3.848 -0.162 RESID 24 (I): CA 61.580 61.580 65.138 -3.558 RESID 24 (I): CB 33.344 33.344 37.797 -4.453 RESID 24 (I): H 8.477 8.477 8.119 0.358 RESID 25 (A): N 123.489 123.489 122.483 1.006 RESID 25 (A): HA 3.871 3.871 4.151 -0.280 RESID 25 (A): CA 55.956 55.956 55.319 0.637 RESID 25 (A): CB 18.160 18.160 18.139 0.021 RESID 25 (A): H 8.951 8.951 7.697 1.254 RESID 26 (E): N 120.101 120.101 119.086 1.015 RESID 26 (E): HA 4.015 4.015 4.143 -0.128 RESID 26 (E): CA 59.351 59.351 59.098 0.253 RESID 26 (E): CB 28.722 28.722 29.235 -0.513 RESID 26 (E): H 7.988 7.988 8.544 -0.556 RESID 27 (L): N 124.025 124.025 120.297 3.728 RESID 27 (L): HA 4.033 4.033 4.007 0.026 RESID 27 (L): CA 58.662 58.662 57.865 0.797 RESID 27 (L): CB 40.157 40.157 42.197 -2.040 RESID 27 (L): H 8.083 8.083 7.662 0.421 RESID 28 (K): N 119.471 119.471 118.608 0.863 RESID 28 (K): HA 3.799 3.799 4.129 -0.330 RESID 28 (K): CA 61.510 61.510 59.652 1.858 RESID 28 (K): CB 31.848 31.848 31.657 0.191 RESID 28 (K): H 8.746 8.746 8.617 0.129 RESID 29 (G): N 106.034 106.034 107.872 -1.838 RESID 29 (G): CA 47.042 47.042 46.843 0.199 RESID 29 (G): H 8.096 8.096 8.429 -0.333 RESID 30 (K): N 121.196 121.196 122.428 -1.232 RESID 30 (K): HA 4.237 4.237 4.155 0.082 RESID 30 (K): CA 57.342 57.342 59.150 -1.808 RESID 30 (K): CB 30.533 30.533 32.419 -1.886 RESID 30 (K): H 7.704 7.704 7.782 -0.078 RESID 31 (L): N 121.657 121.657 120.736 0.921 RESID 31 (L): HA 4.295 4.295 3.999 0.296 RESID 31 (L): CA 57.282 57.282 58.181 -0.899 RESID 31 (L): CB 42.192 42.192 42.127 0.065 RESID 31 (L): H 7.948 7.948 8.111 -0.163 RESID 32 (E): N 123.295 123.295 118.927 4.368 RESID 32 (E): HA 4.354 4.354 4.010 0.344 RESID 32 (E): CA 59.304 59.304 58.823 0.481 RESID 32 (E): CB 29.339 29.339 28.744 0.595 RESID 32 (E): H 8.714 8.714 8.207 0.507 RESID 33 (E): N 118.296 118.296 119.799 -1.503 RESID 33 (E): HA 3.986 3.986 4.046 -0.060 RESID 33 (E): CA 59.142 59.142 58.553 0.589 RESID 33 (E): CB 29.602 29.602 29.629 -0.027 RESID 33 (E): H 7.470 7.470 7.855 -0.385 RESID 34 (S): N 112.266 112.266 114.484 -2.218 RESID 34 (S): CA 61.150 61.150 61.072 0.078 RESID 34 (S): CB 63.578 63.578 63.173 0.404 RESID 34 (S): H 8.054 8.054 7.848 0.206 RESID 35 (E): N 116.449 116.449 118.687 -2.238 RESID 35 (E): HA 4.367 4.367 4.357 0.010 RESID 35 (E): CA 55.056 55.056 56.592 -1.536 RESID 35 (E): CB 30.544 30.544 30.350 0.194 RESID 35 (E): H 8.908 8.908 7.781 1.127 RESID 36 (G): N 108.168 108.168 108.660 -0.492 RESID 36 (G): CA 46.424 46.424 46.049 0.375 RESID 36 (G): H 7.930 7.930 7.976 -0.046 RESID 37 (I): N 120.326 120.326 116.447 3.879 RESID 37 (I): CA 56.730 56.730 57.597 -0.867 RESID 37 (I): CB 41.219 41.219 39.534 1.685 RESID 37 (I): H 6.446 6.446 7.328 -0.882 RESID 38 (P): HA 4.176 4.176 4.612 -0.436 RESID 38 (P): CA 63.018 63.018 62.566 0.452 RESID 38 (P): CB 32.159 32.159 32.731 -0.572 RESID 39 (G): N 111.710 111.710 109.363 2.347 RESID 39 (G): CA 47.606 47.606 46.610 0.996 RESID 39 (G): H 9.228 9.228 8.816 0.412 RESID 40 (N): N 114.967 114.967 114.317 0.650 RESID 40 (N): HA 4.512 4.512 4.685 -0.173 RESID 40 (N): CA 54.473 54.473 53.493 0.980 RESID 40 (N): CB 36.510 36.510 38.120 -1.610 RESID 40 (N): H 8.325 8.325 7.934 0.391 RESID 41 (M): N 118.446 118.446 119.651 -1.205 RESID 41 (M): HA 4.557 4.557 4.482 0.075 RESID 41 (M): CA 54.886 54.886 56.426 -1.540 RESID 41 (M): CB 32.632 32.632 33.665 -1.033 RESID 41 (M): H 8.247 8.247 7.966 0.281 RESID 42 (I): N 119.569 119.569 116.944 2.625 RESID 42 (I): HA 4.096 4.096 3.760 0.336 RESID 42 (I): CA 62.749 62.749 61.542 1.207 RESID 42 (I): CB 39.436 39.436 34.909 4.527 RESID 42 (I): H 7.422 7.422 7.830 -0.408 RESID 43 (R): N 127.179 127.179 120.766 6.413 RESID 43 (R): HA 4.580 4.580 4.597 -0.017 RESID 43 (R): CA 53.962 53.962 54.019 -0.057 RESID 43 (R): CB 31.029 31.029 31.059 -0.030 RESID 43 (R): H 8.967 8.967 7.861 1.106 RESID 44 (L): N 122.639 122.639 121.829 0.810 RESID 44 (L): HA 5.407 5.407 5.144 0.263 RESID 44 (L): CA 52.695 52.695 53.328 -0.633 RESID 44 (L): CB 46.655 46.655 43.517 3.139 RESID 44 (L): H 8.603 8.603 8.408 0.195 RESID 45 (V): N 121.931 121.931 118.607 3.324 RESID 45 (V): HA 4.708 4.708 4.826 -0.118 RESID 45 (V): CA 60.583 60.583 61.551 -0.968 RESID 45 (V): CB 34.601 34.601 33.382 1.219 RESID 45 (V): H 8.960 8.960 8.300 0.660 RESID 46 (Y): N 126.384 126.384 128.516 -2.132 RESID 46 (Y): HA 5.089 5.089 4.873 0.216 RESID 46 (Y): CA 56.075 56.075 56.231 -0.156 RESID 46 (Y): CB 41.669 41.669 40.026 1.643 RESID 46 (Y): H 8.879 8.879 8.908 -0.029 RESID 47 (Q): N 127.041 127.041 128.179 -1.138 RESID 47 (Q): HA 3.656 3.656 4.023 -0.367 RESID 47 (Q): CA 56.274 56.274 56.606 -0.332 RESID 47 (Q): CB 25.441 25.441 27.506 -2.065 RESID 47 (Q): H 9.323 9.323 9.512 -0.189 RESID 48 (G): N 102.991 102.991 102.158 0.833 RESID 48 (G): CA 45.373 45.373 45.175 0.199 RESID 48 (G): H 8.358 8.358 8.669 -0.311 RESID 49 (K): N 121.595 121.595 120.922 0.673 RESID 49 (K): HA 4.617 4.617 4.642 -0.025 RESID 49 (K): CA 54.340 54.340 55.285 -0.945 RESID 49 (K): CB 34.201 34.201 34.638 -0.437 RESID 49 (K): H 7.819 7.819 7.990 -0.171 RESID 50 (Q): N 122.484 122.484 119.331 3.153 RESID 50 (Q): HA 4.585 4.585 4.782 -0.197 RESID 50 (Q): CA 55.778 55.778 54.627 1.151 RESID 50 (Q): CB 28.701 28.701 30.882 -2.181 RESID 50 (Q): H 8.757 8.757 8.470 0.287 RESID 51 (L): N 125.130 125.130 120.156 4.974 RESID 51 (L): HA 4.300 4.300 3.964 0.336 RESID 51 (L): CA 54.139 54.139 55.226 -1.087 RESID 51 (L): CB 42.225 42.225 41.243 0.982 RESID 51 (L): H 8.442 8.442 8.935 -0.493 RESID 52 (E): N 122.551 122.551 121.380 1.171 RESID 52 (E): HA 4.459 4.459 4.483 -0.024 RESID 52 (E): CA 56.110 56.110 56.657 -0.547 RESID 52 (E): CB 31.046 31.046 30.224 0.822 RESID 52 (E): H 8.125 8.125 8.815 -0.690 RESID 53 (D): N 122.235 122.235 122.098 0.137 RESID 53 (D): HA 4.145 4.145 4.378 -0.233 RESID 53 (D): CA 57.699 57.699 57.898 -0.199 RESID 53 (D): CB 41.011 41.011 40.752 0.259 RESID 53 (D): H 8.346 8.346 8.733 -0.387 RESID 54 (E): N 113.128 113.128 116.490 -3.362 RESID 54 (E): HA 4.315 4.315 4.138 0.177 RESID 54 (E): CA 57.336 57.336 58.109 -0.773 RESID 54 (E): CB 29.042 29.042 29.564 -0.522 RESID 54 (E): H 8.756 8.756 8.495 0.261 RESID 55 (K): N 119.869 119.869 118.975 0.894 RESID 55 (K): HA 4.251 4.251 4.443 -0.192 RESID 55 (K): CA 55.957 55.957 54.802 1.155 RESID 55 (K): CB 32.944 32.944 31.542 1.402 RESID 55 (K): H 7.677 7.677 7.654 0.023 RESID 56 (R): N 117.724 117.724 120.189 -2.465 RESID 56 (R): HA 4.724 4.724 4.170 0.554 RESID 56 (R): CB 31.120 31.120 28.728 2.392 RESID 56 (R): H 8.797 8.797 7.665 1.132 RESID 57 (L): N 123.223 123.223 121.752 1.471 RESID 57 (L): HA 4.038 4.038 4.227 -0.189 RESID 57 (L): CA 59.424 59.424 57.393 2.031 RESID 57 (L): CB 40.398 40.398 41.718 -1.320 RESID 57 (L): H 8.728 8.728 8.417 0.311 RESID 58 (K): N 114.073 114.073 118.031 -3.958 RESID 58 (K): HA 4.409 4.409 4.030 0.379 RESID 58 (K): CA 57.834 57.834 59.156 -1.322 RESID 58 (K): CB 31.124 31.124 31.548 -0.424 RESID 58 (K): H 8.681 8.681 8.361 0.320 RESID 59 (D): N 120.640 120.640 118.945 1.695 RESID 59 (D): HA 4.419 4.419 4.514 -0.095 RESID 59 (D): CA 56.506 56.506 55.786 0.720 RESID 59 (D): CB 40.048 40.048 40.849 -0.801 RESID 59 (D): H 7.862 7.862 8.129 -0.267 RESID 60 (Y): N 117.775 117.775 119.801 -2.026 RESID 60 (Y): HA 4.616 4.616 4.265 0.351 RESID 60 (Y): CA 58.150 58.150 60.069 -1.919 RESID 60 (Y): CB 39.329 39.329 38.949 0.380 RESID 60 (Y): H 7.545 7.545 8.035 -0.490 RESID 61 (Q): N 117.450 117.450 117.677 -0.227 RESID 61 (Q): HA 4.183 4.183 3.972 0.211 RESID 61 (Q): CA 56.617 56.617 57.267 -0.650 RESID 61 (Q): CB 26.578 26.578 28.473 -1.895 RESID 61 (Q): H 8.155 8.155 7.795 0.360 RESID 62 (M): N 120.193 120.193 118.206 1.987 RESID 62 (M): HA 4.470 4.470 4.378 0.092 RESID 62 (M): CA 55.767 55.767 55.835 -0.068 RESID 62 (M): CB 33.105 33.105 32.627 0.478 RESID 62 (M): H 7.997 7.997 7.427 0.570 RESID 63 (S): N 116.722 116.722 112.473 4.249 RESID 63 (S): HA 4.530 4.530 4.282 0.248 RESID 63 (S): CA 57.654 57.654 59.904 -2.250 RESID 63 (S): CB 64.803 64.803 62.085 2.718 RESID 63 (S): H 8.073 8.073 8.679 -0.606 RESID 64 (A): N 123.286 123.286 120.045 3.241 RESID 64 (A): HA 4.256 4.256 4.432 -0.176 RESID 64 (A): CA 53.566 53.566 52.100 1.466 RESID 64 (A): CB 18.242 18.242 19.481 -1.239 RESID 64 (A): H 8.492 8.492 8.063 0.429 RESID 65 (G): N 110.294 110.294 107.696 2.598 RESID 65 (G): CA 45.127 45.127 44.568 0.559 RESID 65 (G): H 8.907 8.907 8.128 0.779 RESID 66 (A): N 123.229 123.229 128.566 -5.337 RESID 66 (A): HA 4.288 4.288 4.173 0.115 RESID 66 (A): CA 52.876 52.876 52.299 0.577 RESID 66 (A): CB 19.826 19.826 19.482 0.344 RESID 66 (A): H 7.572 7.572 8.633 -1.061 RESID 67 (T): N 116.161 116.161 114.918 1.243 RESID 67 (T): HA 5.060 5.060 4.405 0.655 RESID 67 (T): CA 61.493 61.493 60.664 0.829 RESID 67 (T): CB 71.022 71.022 71.164 -0.142 RESID 67 (T): H 8.253 8.253 8.599 -0.346 RESID 68 (F): N 124.518 124.518 126.173 -1.655 RESID 68 (F): HA 5.369 5.369 5.272 0.097 RESID 68 (F): CA 54.013 54.013 56.133 -2.120 RESID 68 (F): CB 40.893 40.893 42.013 -1.120 RESID 68 (F): H 8.989 8.989 8.427 0.562 RESID 69 (H): N 120.835 120.835 127.043 -6.208 RESID 69 (H): HA 5.146 5.146 4.795 0.351 RESID 69 (H): CA 56.131 56.131 54.980 1.151 RESID 69 (H): CB 31.584 31.584 31.169 0.415 RESID 69 (H): H 9.300 9.300 8.616 0.684 RESID 70 (M): N 122.731 122.731 122.883 -0.152 RESID 70 (M): HA 5.199 5.199 4.532 0.667 RESID 70 (M): CA 54.683 54.683 54.583 0.100 RESID 70 (M): CB 35.426 35.426 35.904 -0.478 RESID 70 (M): H 8.563 8.563 8.136 0.427 RESID 71 (V): N 128.801 128.801 126.151 2.650 RESID 71 (V): HA 4.277 4.277 4.411 -0.134 RESID 71 (V): CA 61.343 61.343 59.792 1.550 RESID 71 (V): CB 34.656 34.656 33.422 1.234 RESID 71 (V): H 9.118 9.118 8.521 0.597 RESID 72 (V): N 125.528 125.528 129.599 -4.071 RESID 72 (V): HA 4.618 4.618 4.197 0.421 RESID 72 (V): CA 61.485 61.485 61.706 -0.221 RESID 72 (V): CB 32.311 32.311 31.272 1.039 RESID 72 (V): H 8.544 8.544 8.395 0.149 RESID 73 (A): N 131.664 131.664 131.152 0.512 RESID 73 (A): HA 4.323 4.323 4.693 -0.370 RESID 73 (A): CA 51.746 51.746 51.416 0.330 RESID 73 (A): CB 19.445 19.445 18.727 0.717 RESID 73 (A): H 8.957 8.957 8.379 0.579 RESID 74 (L): N 120.722 120.722 118.484 2.238 RESID 74 (L): HA 4.279 4.279 4.585 -0.306 RESID 74 (L): CA 55.191 55.191 55.812 -0.621 RESID 74 (L): CB 42.356 42.356 41.917 0.438 RESID 74 (L): H 8.193 8.193 8.314 -0.121 RESID 75 (R): N 121.022 121.022 121.809 -0.787 RESID 75 (R): HA 4.294 4.294 4.059 0.235 RESID 75 (R): CA 55.604 55.604 58.137 -2.533 RESID 75 (R): CB 30.856 30.856 30.174 0.683 RESID 75 (R): H 8.207 8.207 8.297 -0.090 RESID 76 (A): N 125.815 125.815 118.636 7.179 RESID 76 (A): HA 4.278 4.278 4.438 -0.160 RESID 76 (A): CA 52.478 52.478 51.718 0.760 RESID 76 (A): CB 18.813 18.813 21.048 -2.235 RESID 76 (A): H 8.471 8.471 7.700 0.771 RESID 77 (G): N 109.110 109.110 108.419 0.691 RESID 77 (G): CA 45.336 45.336 45.139 0.197 RESID 77 (G): H 8.506 8.506 8.776 -0.270 N HA C CA CB H RESID 3 (L): 4.778 -0.137 ----- -0.280 -1.577 0.342 RESID 4 (K): -2.603 -0.052 ----- 0.164 0.341 -0.039 RESID 5 (V): -0.577 -0.085 ----- 0.769 1.289 0.599 RESID 6 (K): 2.876 0.070 ----- 0.726 -0.781 0.397 RESID 7 (T): 2.579 0.230 ----- 0.334 0.069 0.464 RESID 8 (V): -0.778 -0.063 ----- 0.532 -0.628 0.195 RESID 9 (S): -1.494 0.023 ----- -0.425 0.025 0.181 RESID 10 (N): -2.151 -0.165 ----- 0.135 -1.231 0.183 RESID 11 (K): 0.737 -0.261 ----- 1.295 -0.180 -0.287 RESID 12 (V): 0.081 0.060 ----- 0.132 -0.848 0.300 RESID 13 (I): 3.450 -0.266 ----- 0.952 0.275 0.701 RESID 14 (Q): -1.757 0.222 ----- 0.186 0.199 0.346 RESID 15 (I): 6.013 -0.189 ----- -0.045 -1.591 1.010 RESID 16 (T): 0.039 0.439 ----- 0.353 1.018 0.546 RESID 17 (S): -3.556 -0.185 ----- -0.396 0.532 -0.631 RESID 18 (L): -1.851 0.024 ----- -0.226 -2.114 0.640 RESID 19 (T): -2.520 0.590 ----- -1.982 1.756 1.003 RESID 20 (D): 0.588 -0.221 ----- 2.008 -2.001 0.339 RESID 21 (D): -3.497 0.027 ----- -1.747 0.070 -0.483 RESID 22 (N): 3.779 0.056 ----- 1.706 0.176 -0.644 RESID 23 (T): -6.157 1.352 ----- -6.127 4.761 0.926 RESID 24 (I): -2.128 -0.162 ----- -3.558 -4.453 0.358 RESID 25 (A): 1.006 -0.280 ----- 0.637 0.021 1.254 RESID 26 (E): 1.015 -0.128 ----- 0.253 -0.513 -0.556 RESID 27 (L): 3.728 0.026 ----- 0.797 -2.040 0.421 RESID 28 (K): 0.863 -0.330 ----- 1.858 0.191 0.129 RESID 29 (G): -1.838 ----- ----- 0.199 ----- -0.333 RESID 30 (K): -1.232 0.082 ----- -1.808 -1.886 -0.078 RESID 31 (L): 0.921 0.296 ----- -0.899 0.065 -0.163 RESID 32 (E): 4.368 0.344 ----- 0.481 0.595 0.507 RESID 33 (E): -1.503 -0.060 ----- 0.589 -0.027 -0.385 RESID 34 (S): -2.218 ----- ----- 0.078 0.404 0.206 RESID 35 (E): -2.238 0.010 ----- -1.536 0.194 1.127 RESID 36 (G): -0.492 ----- ----- 0.375 ----- -0.046 RESID 37 (I): 3.879 ----- ----- -0.867 1.685 -0.882 RESID 38 (P): ----- -0.436 ----- 0.452 -0.572 ----- RESID 39 (G): 2.347 ----- ----- 0.996 ----- 0.412 RESID 40 (N): 0.650 -0.173 ----- 0.980 -1.610 0.391 RESID 41 (M): -1.205 0.075 ----- -1.540 -1.033 0.281 RESID 42 (I): 2.625 0.336 ----- 1.207 4.527 -0.408 RESID 43 (R): 6.413 -0.017 ----- -0.057 -0.030 1.106 RESID 44 (L): 0.810 0.263 ----- -0.633 3.139 0.195 RESID 45 (V): 3.324 -0.118 ----- -0.968 1.219 0.660 RESID 46 (Y): -2.132 0.216 ----- -0.156 1.643 -0.029 RESID 47 (Q): -1.138 -0.367 ----- -0.332 -2.065 -0.189 RESID 48 (G): 0.833 ----- ----- 0.199 ----- -0.311 RESID 49 (K): 0.673 -0.025 ----- -0.945 -0.437 -0.171 RESID 50 (Q): 3.153 -0.197 ----- 1.151 -2.181 0.287 RESID 51 (L): 4.974 0.336 ----- -1.087 0.982 -0.493 RESID 52 (E): 1.171 -0.024 ----- -0.547 0.822 -0.690 RESID 53 (D): 0.137 -0.233 ----- -0.199 0.259 -0.387 RESID 54 (E): -3.362 0.177 ----- -0.773 -0.522 0.261 RESID 55 (K): 0.894 -0.192 ----- 1.155 1.402 0.023 RESID 56 (R): -2.465 0.554 ----- ----- 2.392 1.132 RESID 57 (L): 1.471 -0.189 ----- 2.031 -1.320 0.311 RESID 58 (K): -3.958 0.379 ----- -1.322 -0.424 0.320 RESID 59 (D): 1.695 -0.095 ----- 0.720 -0.801 -0.267 RESID 60 (Y): -2.026 0.351 ----- -1.919 0.380 -0.490 RESID 61 (Q): -0.227 0.211 ----- -0.650 -1.895 0.360 RESID 62 (M): 1.987 0.092 ----- -0.068 0.478 0.570 RESID 63 (S): 4.249 0.248 ----- -2.250 2.718 -0.606 RESID 64 (A): 3.241 -0.176 ----- 1.466 -1.239 0.429 RESID 65 (G): 2.598 ----- ----- 0.559 ----- 0.779 RESID 66 (A): -5.337 0.115 ----- 0.577 0.344 -1.061 RESID 67 (T): 1.243 0.655 ----- 0.829 -0.142 -0.346 RESID 68 (F): -1.655 0.097 ----- -2.120 -1.120 0.562 RESID 69 (H): -6.208 0.351 ----- 1.151 0.415 0.684 RESID 70 (M): -0.152 0.667 ----- 0.100 -0.478 0.427 RESID 71 (V): 2.650 -0.134 ----- 1.550 1.234 0.597 RESID 72 (V): -4.071 0.421 ----- -0.221 1.039 0.149 RESID 73 (A): 0.512 -0.370 ----- 0.330 0.717 0.579 RESID 74 (L): 2.238 -0.306 ----- -0.621 0.438 -0.121 RESID 75 (R): -0.787 0.235 ----- -2.533 0.683 -0.090 RESID 76 (A): 7.179 -0.160 ----- 0.760 -2.235 0.771 RESID 77 (G): 0.691 ----- ----- 0.197 ----- -0.270 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 75 Average Difference: -0.388 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 79 Average Difference: -0.036 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 75 Average Difference: 0.089 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 70 Average Difference: 0.016 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: -0.180 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.964 3.178 RESID 2 (L): HA 4.474 4.474 5.122 -0.648 RESID 2 (L): CA 55.275 55.275 53.910 1.365 RESID 2 (L): CB 41.902 41.902 43.608 -1.706 RESID 2 (L): H 8.251 8.251 7.735 0.516 RESID 3 (L): N 126.326 126.326 121.346 4.980 RESID 3 (L): HA 4.796 4.796 4.952 -0.156 RESID 3 (L): CA 53.043 53.043 53.301 -0.258 RESID 3 (L): CB 44.508 44.508 46.017 -1.509 RESID 3 (L): H 8.307 8.307 8.133 0.174 RESID 4 (K): N 121.349 121.349 123.738 -2.389 RESID 4 (K): HA 5.080 5.080 5.077 0.003 RESID 4 (K): CA 54.632 54.632 54.784 -0.152 RESID 4 (K): CB 34.425 34.425 34.081 0.344 RESID 4 (K): H 8.428 8.428 8.530 -0.102 RESID 5 (V): N 122.408 122.408 123.019 -0.611 RESID 5 (V): HA 4.688 4.688 4.888 -0.200 RESID 5 (V): CA 60.326 60.326 59.669 0.657 RESID 5 (V): CB 33.830 33.830 32.511 1.319 RESID 5 (V): H 9.088 9.088 8.641 0.447 RESID 6 (K): N 127.778 127.778 125.784 1.994 RESID 6 (K): HA 5.352 5.352 5.234 0.118 RESID 6 (K): CA 54.675 54.675 53.969 0.706 RESID 6 (K): CB 34.184 34.184 35.346 -1.162 RESID 6 (K): H 9.029 9.029 8.720 0.309 RESID 7 (T): N 116.723 116.723 118.038 -1.315 RESID 7 (T): HA 4.860 4.860 4.599 0.261 RESID 7 (T): CA 60.392 60.392 60.172 0.220 RESID 7 (T): CB 71.189 71.189 70.085 1.104 RESID 7 (T): H 8.790 8.790 8.413 0.377 RESID 8 (V): N 119.340 119.340 121.336 -1.996 RESID 8 (V): HA 4.103 4.103 4.089 0.014 RESID 8 (V): CA 64.712 64.712 64.634 0.078 RESID 8 (V): CB 31.160 31.160 31.873 -0.713 RESID 8 (V): H 8.872 8.872 8.583 0.289 RESID 9 (S): N 114.630 114.630 115.458 -0.828 RESID 9 (S): HA 4.513 4.513 4.470 0.043 RESID 9 (S): CA 57.913 57.913 58.449 -0.536 RESID 9 (S): CB 63.243 63.243 62.964 0.279 RESID 9 (S): H 7.859 7.859 8.002 -0.143 RESID 10 (N): N 115.509 115.509 117.026 -1.517 RESID 10 (N): HA 4.192 4.192 4.449 -0.257 RESID 10 (N): CA 54.961 54.961 54.577 0.384 RESID 10 (N): CB 36.295 36.295 37.236 -0.941 RESID 10 (N): H 8.229 8.229 7.857 0.372 RESID 11 (K): N 120.345 120.345 119.808 0.537 RESID 11 (K): HA 4.255 4.255 4.456 -0.201 RESID 11 (K): CA 56.347 56.347 55.263 1.084 RESID 11 (K): CB 32.936 32.936 32.945 -0.009 RESID 11 (K): H 7.315 7.315 7.534 -0.219 RESID 12 (V): N 125.270 125.270 125.086 0.184 RESID 12 (V): HA 4.637 4.637 4.576 0.061 RESID 12 (V): CA 61.749 61.749 61.455 0.295 RESID 12 (V): CB 32.192 32.192 32.797 -0.605 RESID 12 (V): H 8.576 8.576 8.237 0.339 RESID 13 (I): N 130.928 130.928 128.188 2.740 RESID 13 (I): HA 4.153 4.153 4.435 -0.282 RESID 13 (I): CA 60.445 60.445 59.687 0.758 RESID 13 (I): CB 40.195 40.195 40.326 -0.131 RESID 13 (I): H 9.486 9.486 8.931 0.555 RESID 14 (Q): N 124.762 124.762 126.539 -1.777 RESID 14 (Q): HA 5.062 5.062 4.901 0.161 RESID 14 (Q): CA 54.795 54.795 54.597 0.198 RESID 14 (Q): CB 29.601 29.601 29.894 -0.293 RESID 14 (Q): H 8.803 8.803 8.467 0.336 RESID 15 (I): N 126.010 126.010 120.468 5.542 RESID 15 (I): HA 4.513 4.513 4.615 -0.102 RESID 15 (I): CA 59.639 59.639 59.568 0.071 RESID 15 (I): CB 39.171 39.171 40.805 -1.634 RESID 15 (I): H 9.076 9.076 8.184 0.892 RESID 16 (T): N 118.074 118.074 117.160 0.914 RESID 16 (T): HA 4.904 4.904 4.514 0.390 RESID 16 (T): CA 61.462 61.462 61.607 -0.145 RESID 16 (T): CB 69.657 69.657 68.670 0.987 RESID 16 (T): H 9.047 9.047 8.553 0.494 RESID 17 (S): N 113.130 113.130 118.014 -4.884 RESID 17 (S): HA 4.440 4.440 4.647 -0.207 RESID 17 (S): CA 58.002 58.002 58.150 -0.148 RESID 17 (S): CB 64.268 64.268 63.420 0.848 RESID 17 (S): H 7.330 7.330 8.495 -1.165 RESID 18 (L): N 123.241 123.241 124.464 -1.223 RESID 18 (L): HA 4.739 4.739 4.842 -0.103 RESID 18 (L): CA 53.858 53.858 53.795 0.063 RESID 18 (L): CB 42.490 42.490 44.926 -2.436 RESID 18 (L): H 8.728 8.728 7.908 0.820 RESID 19 (T): N 111.915 111.915 115.292 -3.377 RESID 19 (T): HA 4.816 4.816 4.228 0.588 RESID 19 (T): CA 59.575 59.575 62.145 -2.570 RESID 19 (T): CB 72.043 72.043 69.690 2.353 RESID 19 (T): H 9.363 9.363 8.307 1.056 RESID 20 (D): N 117.183 117.183 114.729 2.454 RESID 20 (D): HA 4.333 4.333 4.583 -0.250 RESID 20 (D): CA 55.729 55.729 53.566 2.163 RESID 20 (D): CB 39.382 39.382 40.894 -1.512 RESID 20 (D): H 8.785 8.785 8.327 0.458 RESID 21 (D): N 116.327 116.327 118.501 -2.174 RESID 21 (D): HA 4.674 4.674 4.512 0.162 RESID 21 (D): CA 54.770 54.770 56.812 -2.042 RESID 21 (D): CB 42.294 42.294 42.360 -0.066 RESID 21 (D): H 7.775 7.775 8.251 -0.476 RESID 22 (N): N 117.269 117.269 113.517 3.752 RESID 22 (N): HA 4.892 4.892 4.799 0.093 RESID 22 (N): CA 55.810 55.810 54.375 1.435 RESID 22 (N): CB 41.101 41.101 40.654 0.447 RESID 22 (N): H 7.829 7.829 8.518 -0.689 RESID 23 (T): N 108.639 108.639 114.255 -5.616 RESID 23 (T): HA 5.206 5.206 3.890 1.316 RESID 23 (T): CA 59.830 59.830 65.978 -6.147 RESID 23 (T): CB 72.396 72.396 67.792 4.604 RESID 23 (T): H 9.145 9.145 8.160 0.985 RESID 24 (I): N 120.336 120.336 122.451 -2.115 RESID 24 (I): HA 3.686 3.686 3.854 -0.168 RESID 24 (I): CA 61.580 61.580 65.029 -3.449 RESID 24 (I): CB 33.344 33.344 37.791 -4.447 RESID 24 (I): H 8.477 8.477 8.112 0.365 RESID 25 (A): N 123.489 123.489 122.606 0.883 RESID 25 (A): HA 3.871 3.871 4.206 -0.335 RESID 25 (A): CA 55.956 55.956 55.304 0.652 RESID 25 (A): CB 18.160 18.160 18.133 0.027 RESID 25 (A): H 8.951 8.951 7.706 1.245 RESID 26 (E): N 120.101 120.101 119.420 0.681 RESID 26 (E): HA 4.015 4.015 4.166 -0.151 RESID 26 (E): CA 59.351 59.351 59.256 0.095 RESID 26 (E): CB 28.722 28.722 29.294 -0.572 RESID 26 (E): H 7.988 7.988 8.522 -0.534 RESID 27 (L): N 124.025 124.025 120.366 3.659 RESID 27 (L): HA 4.033 4.033 4.098 -0.065 RESID 27 (L): CA 58.662 58.662 57.880 0.781 RESID 27 (L): CB 40.157 40.157 41.758 -1.601 RESID 27 (L): H 8.083 8.083 7.647 0.436 RESID 28 (K): N 119.471 119.471 118.732 0.739 RESID 28 (K): HA 3.799 3.799 4.109 -0.310 RESID 28 (K): CA 61.510 61.510 59.761 1.750 RESID 28 (K): CB 31.848 31.848 31.789 0.059 RESID 28 (K): H 8.746 8.746 8.721 0.025 RESID 29 (G): N 106.034 106.034 107.865 -1.831 RESID 29 (G): CA 47.042 47.042 46.905 0.137 RESID 29 (G): H 8.096 8.096 8.444 -0.348 RESID 30 (K): N 121.196 121.196 121.683 -0.487 RESID 30 (K): HA 4.237 4.237 4.208 0.029 RESID 30 (K): CA 57.342 57.342 58.471 -1.129 RESID 30 (K): CB 30.533 30.533 32.245 -1.712 RESID 30 (K): H 7.704 7.704 7.793 -0.089 RESID 31 (L): N 121.657 121.657 120.909 0.748 RESID 31 (L): HA 4.295 4.295 4.096 0.199 RESID 31 (L): CA 57.282 57.282 57.992 -0.709 RESID 31 (L): CB 42.192 42.192 41.440 0.752 RESID 31 (L): H 7.948 7.948 8.220 -0.272 RESID 32 (E): N 123.295 123.295 119.055 4.240 RESID 32 (E): HA 4.354 4.354 4.049 0.305 RESID 32 (E): CA 59.304 59.304 58.854 0.450 RESID 32 (E): CB 29.339 29.339 28.616 0.723 RESID 32 (E): H 8.714 8.714 8.308 0.406 RESID 33 (E): N 118.296 118.296 119.578 -1.282 RESID 33 (E): HA 3.986 3.986 4.069 -0.083 RESID 33 (E): CA 59.142 59.142 58.921 0.221 RESID 33 (E): CB 29.602 29.602 29.541 0.061 RESID 33 (E): H 7.470 7.470 7.838 -0.368 RESID 34 (S): N 112.266 112.266 114.288 -2.022 RESID 34 (S): CA 61.150 61.150 61.110 0.040 RESID 34 (S): CB 63.578 63.578 63.178 0.400 RESID 34 (S): H 8.054 8.054 7.843 0.211 RESID 35 (E): N 116.449 116.449 118.524 -2.075 RESID 35 (E): HA 4.367 4.367 4.372 -0.005 RESID 35 (E): CA 55.056 55.056 56.557 -1.501 RESID 35 (E): CB 30.544 30.544 30.438 0.106 RESID 35 (E): H 8.908 8.908 7.776 1.132 RESID 36 (G): N 108.168 108.168 108.706 -0.538 RESID 36 (G): CA 46.424 46.424 46.119 0.305 RESID 36 (G): H 7.930 7.930 8.014 -0.084 RESID 37 (I): N 120.326 120.326 116.472 3.854 RESID 37 (I): CA 56.730 56.730 57.629 -0.899 RESID 37 (I): CB 41.219 41.219 39.489 1.730 RESID 37 (I): H 6.446 6.446 7.329 -0.883 RESID 38 (P): HA 4.176 4.176 4.609 -0.433 RESID 38 (P): CA 63.018 63.018 62.533 0.485 RESID 38 (P): CB 32.159 32.159 32.791 -0.631 RESID 39 (G): N 111.710 111.710 108.825 2.885 RESID 39 (G): CA 47.606 47.606 46.793 0.813 RESID 39 (G): H 9.228 9.228 8.878 0.350 RESID 40 (N): N 114.967 114.967 114.266 0.701 RESID 40 (N): HA 4.512 4.512 4.689 -0.177 RESID 40 (N): CA 54.473 54.473 53.551 0.922 RESID 40 (N): CB 36.510 36.510 38.362 -1.852 RESID 40 (N): H 8.325 8.325 7.867 0.458 RESID 41 (M): N 118.446 118.446 119.249 -0.803 RESID 41 (M): HA 4.557 4.557 4.478 0.079 RESID 41 (M): CA 54.886 54.886 56.572 -1.686 RESID 41 (M): CB 32.632 32.632 33.857 -1.225 RESID 41 (M): H 8.247 8.247 7.890 0.357 RESID 42 (I): N 119.569 119.569 116.859 2.710 RESID 42 (I): HA 4.096 4.096 3.806 0.290 RESID 42 (I): CA 62.749 62.749 61.675 1.074 RESID 42 (I): CB 39.436 39.436 34.880 4.556 RESID 42 (I): H 7.422 7.422 7.844 -0.422 RESID 43 (R): N 127.179 127.179 121.945 5.234 RESID 43 (R): HA 4.580 4.580 4.547 0.033 RESID 43 (R): CA 53.962 53.962 54.630 -0.668 RESID 43 (R): CB 31.029 31.029 32.179 -1.150 RESID 43 (R): H 8.967 8.967 7.884 1.083 RESID 44 (L): N 122.639 122.639 122.613 0.026 RESID 44 (L): HA 5.407 5.407 5.167 0.240 RESID 44 (L): CA 52.695 52.695 53.093 -0.398 RESID 44 (L): CB 46.655 46.655 43.943 2.712 RESID 44 (L): H 8.603 8.603 8.460 0.143 RESID 45 (V): N 121.931 121.931 118.779 3.152 RESID 45 (V): HA 4.708 4.708 4.820 -0.112 RESID 45 (V): CA 60.583 60.583 61.142 -0.559 RESID 45 (V): CB 34.601 34.601 33.405 1.196 RESID 45 (V): H 8.960 8.960 8.195 0.765 RESID 46 (Y): N 126.384 126.384 128.607 -2.223 RESID 46 (Y): HA 5.089 5.089 4.834 0.255 RESID 46 (Y): CA 56.075 56.075 56.253 -0.178 RESID 46 (Y): CB 41.669 41.669 39.991 1.678 RESID 46 (Y): H 8.879 8.879 8.934 -0.055 RESID 47 (Q): N 127.041 127.041 128.287 -1.246 RESID 47 (Q): HA 3.656 3.656 4.004 -0.348 RESID 47 (Q): CA 56.274 56.274 56.612 -0.339 RESID 47 (Q): CB 25.441 25.441 27.509 -2.068 RESID 47 (Q): H 9.323 9.323 9.487 -0.164 RESID 48 (G): N 102.991 102.991 102.004 0.987 RESID 48 (G): CA 45.373 45.373 45.306 0.067 RESID 48 (G): H 8.358 8.358 8.589 -0.231 RESID 49 (K): N 121.595 121.595 121.259 0.336 RESID 49 (K): HA 4.617 4.617 4.686 -0.069 RESID 49 (K): CA 54.340 54.340 54.553 -0.213 RESID 49 (K): CB 34.201 34.201 34.554 -0.353 RESID 49 (K): H 7.819 7.819 7.993 -0.174 RESID 50 (Q): N 122.484 122.484 119.375 3.109 RESID 50 (Q): HA 4.585 4.585 4.735 -0.150 RESID 50 (Q): CA 55.778 55.778 54.650 1.128 RESID 50 (Q): CB 28.701 28.701 30.973 -2.272 RESID 50 (Q): H 8.757 8.757 8.465 0.292 RESID 51 (L): N 125.130 125.130 119.278 5.852 RESID 51 (L): HA 4.300 4.300 3.933 0.367 RESID 51 (L): CA 54.139 54.139 55.572 -1.433 RESID 51 (L): CB 42.225 42.225 41.347 0.878 RESID 51 (L): H 8.442 8.442 9.014 -0.572 RESID 52 (E): N 122.551 122.551 119.949 2.602 RESID 52 (E): HA 4.459 4.459 4.434 0.025 RESID 52 (E): CA 56.110 56.110 56.529 -0.419 RESID 52 (E): CB 31.046 31.046 30.229 0.817 RESID 52 (E): H 8.125 8.125 8.624 -0.499 RESID 53 (D): N 122.235 122.235 121.897 0.338 RESID 53 (D): HA 4.145 4.145 4.375 -0.230 RESID 53 (D): CA 57.699 57.699 57.806 -0.107 RESID 53 (D): CB 41.011 41.011 40.880 0.131 RESID 53 (D): H 8.346 8.346 8.610 -0.264 RESID 54 (E): N 113.128 113.128 116.245 -3.117 RESID 54 (E): HA 4.315 4.315 4.157 0.158 RESID 54 (E): CA 57.336 57.336 58.070 -0.734 RESID 54 (E): CB 29.042 29.042 29.619 -0.577 RESID 54 (E): H 8.756 8.756 8.491 0.265 RESID 55 (K): N 119.869 119.869 119.312 0.557 RESID 55 (K): HA 4.251 4.251 4.409 -0.158 RESID 55 (K): CA 55.957 55.957 54.545 1.412 RESID 55 (K): CB 32.944 32.944 31.538 1.405 RESID 55 (K): H 7.677 7.677 7.683 -0.006 RESID 56 (R): N 117.724 117.724 120.129 -2.405 RESID 56 (R): HA 4.724 4.724 4.147 0.577 RESID 56 (R): CB 31.120 31.120 28.772 2.348 RESID 56 (R): H 8.797 8.797 7.663 1.134 RESID 57 (L): N 123.223 123.223 121.461 1.762 RESID 57 (L): HA 4.038 4.038 4.204 -0.166 RESID 57 (L): CA 59.424 59.424 57.438 1.986 RESID 57 (L): CB 40.398 40.398 41.628 -1.230 RESID 57 (L): H 8.728 8.728 8.376 0.352 RESID 58 (K): N 114.073 114.073 118.515 -4.442 RESID 58 (K): HA 4.409 4.409 3.993 0.416 RESID 58 (K): CA 57.834 57.834 59.087 -1.253 RESID 58 (K): CB 31.124 31.124 31.599 -0.475 RESID 58 (K): H 8.681 8.681 8.271 0.410 RESID 59 (D): N 120.640 120.640 118.723 1.917 RESID 59 (D): HA 4.419 4.419 4.505 -0.086 RESID 59 (D): CA 56.506 56.506 55.706 0.800 RESID 59 (D): CB 40.048 40.048 40.892 -0.844 RESID 59 (D): H 7.862 7.862 8.098 -0.236 RESID 60 (Y): N 117.775 117.775 119.923 -2.148 RESID 60 (Y): HA 4.616 4.616 4.241 0.375 RESID 60 (Y): CA 58.150 58.150 60.770 -2.620 RESID 60 (Y): CB 39.329 39.329 39.032 0.297 RESID 60 (Y): H 7.545 7.545 7.994 -0.449 RESID 61 (Q): N 117.450 117.450 117.702 -0.252 RESID 61 (Q): HA 4.183 4.183 4.031 0.152 RESID 61 (Q): CA 56.617 56.617 57.472 -0.855 RESID 61 (Q): CB 26.578 26.578 28.449 -1.871 RESID 61 (Q): H 8.155 8.155 7.957 0.198 RESID 62 (M): N 120.193 120.193 118.180 2.013 RESID 62 (M): HA 4.470 4.470 4.352 0.118 RESID 62 (M): CA 55.767 55.767 55.605 0.161 RESID 62 (M): CB 33.105 33.105 32.771 0.334 RESID 62 (M): H 7.997 7.997 7.375 0.622 RESID 63 (S): N 116.722 116.722 112.081 4.641 RESID 63 (S): HA 4.530 4.530 4.197 0.333 RESID 63 (S): CA 57.654 57.654 59.241 -1.587 RESID 63 (S): CB 64.803 64.803 62.435 2.368 RESID 63 (S): H 8.073 8.073 8.619 -0.546 RESID 64 (A): N 123.286 123.286 120.747 2.539 RESID 64 (A): HA 4.256 4.256 4.471 -0.215 RESID 64 (A): CA 53.566 53.566 52.009 1.557 RESID 64 (A): CB 18.242 18.242 19.666 -1.425 RESID 64 (A): H 8.492 8.492 7.998 0.494 RESID 65 (G): N 110.294 110.294 107.827 2.467 RESID 65 (G): CA 45.127 45.127 44.373 0.754 RESID 65 (G): H 8.907 8.907 8.097 0.810 RESID 66 (A): N 123.229 123.229 128.733 -5.504 RESID 66 (A): HA 4.288 4.288 4.245 0.043 RESID 66 (A): CA 52.876 52.876 52.226 0.650 RESID 66 (A): CB 19.826 19.826 19.458 0.368 RESID 66 (A): H 7.572 7.572 8.689 -1.117 RESID 67 (T): N 116.161 116.161 114.948 1.213 RESID 67 (T): HA 5.060 5.060 4.410 0.650 RESID 67 (T): CA 61.493 61.493 60.224 1.269 RESID 67 (T): CB 71.022 71.022 71.170 -0.148 RESID 67 (T): H 8.253 8.253 8.620 -0.367 RESID 68 (F): N 124.518 124.518 126.172 -1.654 RESID 68 (F): HA 5.369 5.369 5.235 0.134 RESID 68 (F): CA 54.013 54.013 56.057 -2.044 RESID 68 (F): CB 40.893 40.893 41.465 -0.572 RESID 68 (F): H 8.989 8.989 8.487 0.502 RESID 69 (H): N 120.835 120.835 126.489 -5.654 RESID 69 (H): HA 5.146 5.146 4.742 0.404 RESID 69 (H): CA 56.131 56.131 54.667 1.464 RESID 69 (H): CB 31.584 31.584 31.944 -0.360 RESID 69 (H): H 9.300 9.300 8.686 0.614 RESID 70 (M): N 122.731 122.731 122.488 0.243 RESID 70 (M): HA 5.199 5.199 4.529 0.670 RESID 70 (M): CA 54.683 54.683 54.524 0.159 RESID 70 (M): CB 35.426 35.426 35.480 -0.054 RESID 70 (M): H 8.563 8.563 8.116 0.447 RESID 71 (V): N 128.801 128.801 126.065 2.736 RESID 71 (V): HA 4.277 4.277 4.332 -0.055 RESID 71 (V): CA 61.343 61.343 60.379 0.964 RESID 71 (V): CB 34.656 34.656 32.742 1.914 RESID 71 (V): H 9.118 9.118 8.540 0.578 RESID 72 (V): N 125.528 125.528 127.678 -2.150 RESID 72 (V): HA 4.618 4.618 4.170 0.448 RESID 72 (V): CA 61.485 61.485 61.733 -0.248 RESID 72 (V): CB 32.311 32.311 30.943 1.368 RESID 72 (V): H 8.544 8.544 8.499 0.045 RESID 73 (A): N 131.664 131.664 131.272 0.392 RESID 73 (A): HA 4.323 4.323 4.767 -0.444 RESID 73 (A): CA 51.746 51.746 51.677 0.069 RESID 73 (A): CB 19.445 19.445 19.192 0.253 RESID 73 (A): H 8.957 8.957 8.553 0.404 RESID 74 (L): N 120.722 120.722 122.635 -1.913 RESID 74 (L): HA 4.279 4.279 4.445 -0.166 RESID 74 (L): CA 55.191 55.191 55.118 0.073 RESID 74 (L): CB 42.356 42.356 42.364 -0.008 RESID 74 (L): H 8.193 8.193 8.798 -0.605 RESID 75 (R): N 121.022 121.022 119.967 1.055 RESID 75 (R): HA 4.294 4.294 4.616 -0.322 RESID 75 (R): CA 55.604 55.604 54.745 0.859 RESID 75 (R): CB 30.856 30.856 31.556 -0.700 RESID 75 (R): H 8.207 8.207 7.746 0.461 RESID 76 (A): N 125.815 125.815 122.151 3.664 RESID 76 (A): HA 4.278 4.278 4.664 -0.386 RESID 76 (A): CA 52.478 52.478 51.679 0.799 RESID 76 (A): CB 18.813 18.813 19.457 -0.644 RESID 76 (A): H 8.471 8.471 8.405 0.066 RESID 77 (G): N 109.110 109.110 108.785 0.325 RESID 77 (G): CA 45.336 45.336 44.327 1.009 RESID 77 (G): H 8.506 8.506 8.502 0.004 N HA C CA CB H RESID 3 (L): 4.980 -0.156 ----- -0.258 -1.509 0.174 RESID 4 (K): -2.389 0.003 ----- -0.152 0.344 -0.102 RESID 5 (V): -0.611 -0.200 ----- 0.657 1.319 0.447 RESID 6 (K): 1.994 0.118 ----- 0.706 -1.162 0.309 RESID 7 (T): -1.315 0.261 ----- 0.220 1.104 0.377 RESID 8 (V): -1.996 0.014 ----- 0.078 -0.713 0.289 RESID 9 (S): -0.828 0.043 ----- -0.536 0.279 -0.143 RESID 10 (N): -1.517 -0.257 ----- 0.384 -0.941 0.372 RESID 11 (K): 0.537 -0.201 ----- 1.084 -0.009 -0.219 RESID 12 (V): 0.184 0.061 ----- 0.295 -0.605 0.339 RESID 13 (I): 2.740 -0.282 ----- 0.758 -0.131 0.555 RESID 14 (Q): -1.777 0.161 ----- 0.198 -0.293 0.336 RESID 15 (I): 5.542 -0.102 ----- 0.071 -1.634 0.892 RESID 16 (T): 0.914 0.390 ----- -0.145 0.987 0.494 RESID 17 (S): -4.884 -0.207 ----- -0.148 0.848 -1.165 RESID 18 (L): -1.223 -0.103 ----- 0.063 -2.436 0.820 RESID 19 (T): -3.377 0.588 ----- -2.570 2.353 1.056 RESID 20 (D): 2.454 -0.250 ----- 2.163 -1.512 0.458 RESID 21 (D): -2.174 0.162 ----- -2.042 -0.066 -0.476 RESID 22 (N): 3.752 0.093 ----- 1.435 0.447 -0.689 RESID 23 (T): -5.616 1.316 ----- -6.147 4.604 0.985 RESID 24 (I): -2.115 -0.168 ----- -3.449 -4.447 0.365 RESID 25 (A): 0.883 -0.335 ----- 0.652 0.027 1.245 RESID 26 (E): 0.681 -0.151 ----- 0.095 -0.572 -0.534 RESID 27 (L): 3.659 -0.065 ----- 0.781 -1.601 0.436 RESID 28 (K): 0.739 -0.310 ----- 1.750 0.059 0.025 RESID 29 (G): -1.831 ----- ----- 0.137 ----- -0.348 RESID 30 (K): -0.487 0.029 ----- -1.129 -1.712 -0.089 RESID 31 (L): 0.748 0.199 ----- -0.709 0.752 -0.272 RESID 32 (E): 4.240 0.305 ----- 0.450 0.723 0.406 RESID 33 (E): -1.282 -0.083 ----- 0.221 0.061 -0.368 RESID 34 (S): -2.022 ----- ----- 0.040 0.400 0.211 RESID 35 (E): -2.075 -0.005 ----- -1.501 0.106 1.132 RESID 36 (G): -0.538 ----- ----- 0.305 ----- -0.084 RESID 37 (I): 3.854 ----- ----- -0.899 1.730 -0.883 RESID 38 (P): ----- -0.433 ----- 0.485 -0.631 ----- RESID 39 (G): 2.885 ----- ----- 0.813 ----- 0.350 RESID 40 (N): 0.701 -0.177 ----- 0.922 -1.852 0.458 RESID 41 (M): -0.803 0.079 ----- -1.686 -1.225 0.357 RESID 42 (I): 2.710 0.290 ----- 1.074 4.556 -0.422 RESID 43 (R): 5.234 0.033 ----- -0.668 -1.150 1.083 RESID 44 (L): 0.026 0.240 ----- -0.398 2.712 0.143 RESID 45 (V): 3.152 -0.112 ----- -0.559 1.196 0.765 RESID 46 (Y): -2.223 0.255 ----- -0.178 1.678 -0.055 RESID 47 (Q): -1.246 -0.348 ----- -0.339 -2.068 -0.164 RESID 48 (G): 0.987 ----- ----- 0.067 ----- -0.231 RESID 49 (K): 0.336 -0.069 ----- -0.213 -0.353 -0.174 RESID 50 (Q): 3.109 -0.150 ----- 1.128 -2.272 0.292 RESID 51 (L): 5.852 0.367 ----- -1.433 0.878 -0.572 RESID 52 (E): 2.602 0.025 ----- -0.419 0.817 -0.499 RESID 53 (D): 0.338 -0.230 ----- -0.107 0.131 -0.264 RESID 54 (E): -3.117 0.158 ----- -0.734 -0.577 0.265 RESID 55 (K): 0.557 -0.158 ----- 1.412 1.405 -0.006 RESID 56 (R): -2.405 0.577 ----- ----- 2.348 1.134 RESID 57 (L): 1.762 -0.166 ----- 1.986 -1.230 0.352 RESID 58 (K): -4.442 0.416 ----- -1.253 -0.475 0.410 RESID 59 (D): 1.917 -0.086 ----- 0.800 -0.844 -0.236 RESID 60 (Y): -2.148 0.375 ----- -2.620 0.297 -0.449 RESID 61 (Q): -0.252 0.152 ----- -0.855 -1.871 0.198 RESID 62 (M): 2.013 0.118 ----- 0.161 0.334 0.622 RESID 63 (S): 4.641 0.333 ----- -1.587 2.368 -0.546 RESID 64 (A): 2.539 -0.215 ----- 1.557 -1.425 0.494 RESID 65 (G): 2.467 ----- ----- 0.754 ----- 0.810 RESID 66 (A): -5.504 0.043 ----- 0.650 0.368 -1.117 RESID 67 (T): 1.213 0.650 ----- 1.269 -0.148 -0.367 RESID 68 (F): -1.654 0.134 ----- -2.044 -0.572 0.502 RESID 69 (H): -5.654 0.404 ----- 1.464 -0.360 0.614 RESID 70 (M): 0.243 0.670 ----- 0.159 -0.054 0.447 RESID 71 (V): 2.736 -0.055 ----- 0.964 1.914 0.578 RESID 72 (V): -2.150 0.448 ----- -0.248 1.368 0.045 RESID 73 (A): 0.392 -0.444 ----- 0.069 0.253 0.404 RESID 74 (L): -1.913 -0.166 ----- 0.073 -0.008 -0.605 RESID 75 (R): 1.055 -0.322 ----- 0.859 -0.700 0.461 RESID 76 (A): 3.664 -0.386 ----- 0.799 -0.644 0.066 RESID 77 (G): 0.325 ----- ----- 1.009 ----- 0.004 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 75 Average Difference: -0.306 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 79 Average Difference: -0.036 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 75 Average Difference: 0.035 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 70 Average Difference: 0.011 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 75 Average Difference: -0.160 +/- 0.527 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 122.615 2.527 RESID 2 (L): HA 4.474 4.474 5.147 -0.673 RESID 2 (L): CA 55.275 55.275 53.937 1.338 RESID 2 (L): CB 41.902 41.902 43.908 -2.006 RESID 2 (L): H 8.251 8.251 7.678 0.573 RESID 3 (L): N 126.326 126.326 121.306 5.020 RESID 3 (L): HA 4.796 4.796 4.964 -0.168 RESID 3 (L): CA 53.043 53.043 53.285 -0.242 RESID 3 (L): CB 44.508 44.508 46.120 -1.612 RESID 3 (L): H 8.307 8.307 8.269 0.038 RESID 4 (K): N 121.349 121.349 123.614 -2.265 RESID 4 (K): HA 5.080 5.080 4.973 0.107 RESID 4 (K): CA 54.632 54.632 54.636 -0.004 RESID 4 (K): CB 34.425 34.425 34.187 0.238 RESID 4 (K): H 8.428 8.428 8.549 -0.121 RESID 5 (V): N 122.408 122.408 122.996 -0.588 RESID 5 (V): HA 4.688 4.688 4.922 -0.234 RESID 5 (V): CA 60.326 60.326 59.607 0.719 RESID 5 (V): CB 33.830 33.830 32.846 0.984 RESID 5 (V): H 9.088 9.088 8.588 0.500 RESID 6 (K): N 127.778 127.778 125.575 2.203 RESID 6 (K): HA 5.352 5.352 5.251 0.101 RESID 6 (K): CA 54.675 54.675 54.093 0.582 RESID 6 (K): CB 34.184 34.184 35.192 -1.008 RESID 6 (K): H 9.029 9.029 8.702 0.327 RESID 7 (T): N 116.723 116.723 118.907 -2.184 RESID 7 (T): HA 4.860 4.860 4.756 0.104 RESID 7 (T): CA 60.392 60.392 61.345 -0.953 RESID 7 (T): CB 71.189 71.189 70.314 0.875 RESID 7 (T): H 8.790 8.790 8.377 0.413 RESID 8 (V): N 119.340 119.340 121.743 -2.403 RESID 8 (V): HA 4.103 4.103 4.115 -0.012 RESID 8 (V): CA 64.712 64.712 64.513 0.199 RESID 8 (V): CB 31.160 31.160 31.799 -0.639 RESID 8 (V): H 8.872 8.872 8.708 0.164 RESID 9 (S): N 114.630 114.630 115.564 -0.934 RESID 9 (S): HA 4.513 4.513 4.434 0.079 RESID 9 (S): CA 57.913 57.913 58.486 -0.573 RESID 9 (S): CB 63.243 63.243 62.798 0.445 RESID 9 (S): H 7.859 7.859 7.892 -0.033 RESID 10 (N): N 115.509 115.509 117.769 -2.260 RESID 10 (N): HA 4.192 4.192 4.424 -0.232 RESID 10 (N): CA 54.961 54.961 54.803 0.158 RESID 10 (N): CB 36.295 36.295 37.222 -0.927 RESID 10 (N): H 8.229 8.229 8.062 0.167 RESID 11 (K): N 120.345 120.345 120.029 0.316 RESID 11 (K): HA 4.255 4.255 4.474 -0.219 RESID 11 (K): CA 56.347 56.347 55.061 1.286 RESID 11 (K): CB 32.936 32.936 33.017 -0.081 RESID 11 (K): H 7.315 7.315 7.587 -0.272 RESID 12 (V): N 125.270 125.270 124.854 0.416 RESID 12 (V): HA 4.637 4.637 4.730 -0.093 RESID 12 (V): CA 61.749 61.749 61.091 0.658 RESID 12 (V): CB 32.192 32.192 32.567 -0.375 RESID 12 (V): H 8.576 8.576 8.312 0.264 RESID 13 (I): N 130.928 130.928 128.174 2.754 RESID 13 (I): HA 4.153 4.153 4.399 -0.246 RESID 13 (I): CA 60.445 60.445 59.601 0.844 RESID 13 (I): CB 40.195 40.195 39.633 0.562 RESID 13 (I): H 9.486 9.486 9.039 0.447 RESID 14 (Q): N 124.762 124.762 127.157 -2.395 RESID 14 (Q): HA 5.062 5.062 4.880 0.182 RESID 14 (Q): CA 54.795 54.795 54.600 0.195 RESID 14 (Q): CB 29.601 29.601 29.313 0.288 RESID 14 (Q): H 8.803 8.803 8.519 0.284 RESID 15 (I): N 126.010 126.010 121.101 4.909 RESID 15 (I): HA 4.513 4.513 4.626 -0.113 RESID 15 (I): CA 59.639 59.639 59.690 -0.051 RESID 15 (I): CB 39.171 39.171 40.405 -1.234 RESID 15 (I): H 9.076 9.076 8.158 0.918 RESID 16 (T): N 118.074 118.074 117.855 0.219 RESID 16 (T): HA 4.904 4.904 4.572 0.332 RESID 16 (T): CA 61.462 61.462 61.502 -0.039 RESID 16 (T): CB 69.657 69.657 68.336 1.321 RESID 16 (T): H 9.047 9.047 8.414 0.633 RESID 17 (S): N 113.130 113.130 119.817 -6.687 RESID 17 (S): HA 4.440 4.440 4.548 -0.108 RESID 17 (S): CA 58.002 58.002 58.727 -0.725 RESID 17 (S): CB 64.268 64.268 63.769 0.499 RESID 17 (S): H 7.330 7.330 7.995 -0.665 RESID 18 (L): N 123.241 123.241 124.910 -1.669 RESID 18 (L): HA 4.739 4.739 4.673 0.066 RESID 18 (L): CA 53.858 53.858 54.310 -0.452 RESID 18 (L): CB 42.490 42.490 44.483 -1.992 RESID 18 (L): H 8.728 8.728 8.178 0.550 RESID 19 (T): N 111.915 111.915 114.354 -2.439 RESID 19 (T): HA 4.816 4.816 4.332 0.484 RESID 19 (T): CA 59.575 59.575 60.982 -1.407 RESID 19 (T): CB 72.043 72.043 70.377 1.665 RESID 19 (T): H 9.363 9.363 8.405 0.958 RESID 20 (D): N 117.183 117.183 115.544 1.639 RESID 20 (D): HA 4.333 4.333 4.620 -0.287 RESID 20 (D): CA 55.729 55.729 53.785 1.944 RESID 20 (D): CB 39.382 39.382 41.315 -1.933 RESID 20 (D): H 8.785 8.785 8.443 0.342 RESID 21 (D): N 116.327 116.327 118.882 -2.555 RESID 21 (D): HA 4.674 4.674 4.579 0.095 RESID 21 (D): CA 54.770 54.770 56.373 -1.603 RESID 21 (D): CB 42.294 42.294 42.060 0.234 RESID 21 (D): H 7.775 7.775 8.401 -0.626 RESID 22 (N): N 117.269 117.269 113.812 3.457 RESID 22 (N): HA 4.892 4.892 4.835 0.057 RESID 22 (N): CA 55.810 55.810 54.112 1.698 RESID 22 (N): CB 41.101 41.101 40.704 0.397 RESID 22 (N): H 7.829 7.829 8.529 -0.700 RESID 23 (T): N 108.639 108.639 114.742 -6.103 RESID 23 (T): HA 5.206 5.206 3.820 1.386 RESID 23 (T): CA 59.830 59.830 65.928 -6.098 RESID 23 (T): CB 72.396 72.396 67.704 4.692 RESID 23 (T): H 9.145 9.145 8.133 1.012 RESID 24 (I): N 120.336 120.336 122.447 -2.111 RESID 24 (I): HA 3.686 3.686 3.735 -0.049 RESID 24 (I): CA 61.580 61.580 65.229 -3.649 RESID 24 (I): CB 33.344 33.344 37.670 -4.326 RESID 24 (I): H 8.477 8.477 8.034 0.443 RESID 25 (A): N 123.489 123.489 122.412 1.077 RESID 25 (A): HA 3.871 3.871 4.026 -0.155 RESID 25 (A): CA 55.956 55.956 55.304 0.652 RESID 25 (A): CB 18.160 18.160 17.883 0.277 RESID 25 (A): H 8.951 8.951 7.674 1.277 RESID 26 (E): N 120.101 120.101 118.765 1.336 RESID 26 (E): HA 4.015 4.015 4.017 -0.002 RESID 26 (E): CA 59.351 59.351 59.424 -0.073 RESID 26 (E): CB 28.722 28.722 29.275 -0.553 RESID 26 (E): H 7.988 7.988 8.616 -0.628 RESID 27 (L): N 124.025 124.025 120.231 3.794 RESID 27 (L): HA 4.033 4.033 4.003 0.030 RESID 27 (L): CA 58.662 58.662 57.736 0.926 RESID 27 (L): CB 40.157 40.157 42.147 -1.990 RESID 27 (L): H 8.083 8.083 7.799 0.284 RESID 28 (K): N 119.471 119.471 118.479 0.992 RESID 28 (K): HA 3.799 3.799 4.135 -0.336 RESID 28 (K): CA 61.510 61.510 59.562 1.948 RESID 28 (K): CB 31.848 31.848 31.661 0.187 RESID 28 (K): H 8.746 8.746 8.615 0.131 RESID 29 (G): N 106.034 106.034 107.914 -1.880 RESID 29 (G): CA 47.042 47.042 46.891 0.151 RESID 29 (G): H 8.096 8.096 8.395 -0.299 RESID 30 (K): N 121.196 121.196 122.468 -1.272 RESID 30 (K): HA 4.237 4.237 4.150 0.087 RESID 30 (K): CA 57.342 57.342 58.471 -1.129 RESID 30 (K): CB 30.533 30.533 32.214 -1.681 RESID 30 (K): H 7.704 7.704 7.819 -0.115 RESID 31 (L): N 121.657 121.657 121.116 0.541 RESID 31 (L): HA 4.295 4.295 4.056 0.239 RESID 31 (L): CA 57.282 57.282 57.908 -0.626 RESID 31 (L): CB 42.192 42.192 42.206 -0.014 RESID 31 (L): H 7.948 7.948 7.977 -0.029 RESID 32 (E): N 123.295 123.295 118.590 4.705 RESID 32 (E): HA 4.354 4.354 3.974 0.380 RESID 32 (E): CA 59.304 59.304 58.864 0.440 RESID 32 (E): CB 29.339 29.339 29.024 0.315 RESID 32 (E): H 8.714 8.714 8.078 0.636 RESID 33 (E): N 118.296 118.296 120.050 -1.754 RESID 33 (E): HA 3.986 3.986 4.060 -0.074 RESID 33 (E): CA 59.142 59.142 59.006 0.136 RESID 33 (E): CB 29.602 29.602 29.692 -0.090 RESID 33 (E): H 7.470 7.470 7.905 -0.435 RESID 34 (S): N 112.266 112.266 114.623 -2.357 RESID 34 (S): CA 61.150 61.150 61.054 0.096 RESID 34 (S): CB 63.578 63.578 63.258 0.320 RESID 34 (S): H 8.054 8.054 7.798 0.256 RESID 35 (E): N 116.449 116.449 119.911 -3.462 RESID 35 (E): HA 4.367 4.367 4.383 -0.016 RESID 35 (E): CA 55.056 55.056 56.408 -1.352 RESID 35 (E): CB 30.544 30.544 30.210 0.334 RESID 35 (E): H 8.908 8.908 7.785 1.123 RESID 36 (G): N 108.168 108.168 108.791 -0.623 RESID 36 (G): CA 46.424 46.424 46.089 0.335 RESID 36 (G): H 7.930 7.930 8.037 -0.107 RESID 37 (I): N 120.326 120.326 117.492 2.834 RESID 37 (I): CA 56.730 56.730 57.572 -0.842 RESID 37 (I): CB 41.219 41.219 39.819 1.400 RESID 37 (I): H 6.446 6.446 7.345 -0.899 RESID 38 (P): HA 4.176 4.176 4.612 -0.436 RESID 38 (P): CA 63.018 63.018 62.557 0.461 RESID 38 (P): CB 32.159 32.159 32.733 -0.575 RESID 39 (G): N 111.710 111.710 110.388 1.322 RESID 39 (G): CA 47.606 47.606 46.832 0.774 RESID 39 (G): H 9.228 9.228 8.630 0.598 RESID 40 (N): N 114.967 114.967 114.074 0.893 RESID 40 (N): HA 4.512 4.512 4.654 -0.142 RESID 40 (N): CA 54.473 54.473 53.371 1.102 RESID 40 (N): CB 36.510 36.510 38.049 -1.539 RESID 40 (N): H 8.325 8.325 8.052 0.273 RESID 41 (M): N 118.446 118.446 119.711 -1.265 RESID 41 (M): HA 4.557 4.557 4.481 0.076 RESID 41 (M): CA 54.886 54.886 56.419 -1.532 RESID 41 (M): CB 32.632 32.632 33.620 -0.988 RESID 41 (M): H 8.247 8.247 7.976 0.271 RESID 42 (I): N 119.569 119.569 117.060 2.509 RESID 42 (I): HA 4.096 4.096 3.814 0.282 RESID 42 (I): CA 62.749 62.749 61.464 1.285 RESID 42 (I): CB 39.436 39.436 35.055 4.381 RESID 42 (I): H 7.422 7.422 7.871 -0.449 RESID 43 (R): N 127.179 127.179 122.498 4.681 RESID 43 (R): HA 4.580 4.580 4.572 0.008 RESID 43 (R): CA 53.962 53.962 54.502 -0.540 RESID 43 (R): CB 31.029 31.029 32.028 -0.999 RESID 43 (R): H 8.967 8.967 7.827 1.140 RESID 44 (L): N 122.639 122.639 122.933 -0.294 RESID 44 (L): HA 5.407 5.407 5.183 0.224 RESID 44 (L): CA 52.695 52.695 53.397 -0.702 RESID 44 (L): CB 46.655 46.655 43.780 2.875 RESID 44 (L): H 8.603 8.603 8.389 0.214 RESID 45 (V): N 121.931 121.931 118.707 3.224 RESID 45 (V): HA 4.708 4.708 4.811 -0.103 RESID 45 (V): CA 60.583 60.583 61.637 -1.054 RESID 45 (V): CB 34.601 34.601 33.408 1.192 RESID 45 (V): H 8.960 8.960 8.459 0.501 RESID 46 (Y): N 126.384 126.384 128.908 -2.524 RESID 46 (Y): HA 5.089 5.089 4.865 0.224 RESID 46 (Y): CA 56.075 56.075 56.880 -0.805 RESID 46 (Y): CB 41.669 41.669 40.105 1.564 RESID 46 (Y): H 8.879 8.879 8.898 -0.019 RESID 47 (Q): N 127.041 127.041 128.115 -1.074 RESID 47 (Q): HA 3.656 3.656 3.824 -0.168 RESID 47 (Q): CA 56.274 56.274 56.408 -0.134 RESID 47 (Q): CB 25.441 25.441 27.213 -1.772 RESID 47 (Q): H 9.323 9.323 9.116 0.207 RESID 48 (G): N 102.991 102.991 101.451 1.540 RESID 48 (G): CA 45.373 45.373 45.147 0.226 RESID 48 (G): H 8.358 8.358 8.527 -0.169 RESID 49 (K): N 121.595 121.595 120.145 1.450 RESID 49 (K): HA 4.617 4.617 4.643 -0.026 RESID 49 (K): CA 54.340 54.340 55.156 -0.816 RESID 49 (K): CB 34.201 34.201 34.878 -0.677 RESID 49 (K): H 7.819 7.819 7.979 -0.160 RESID 50 (Q): N 122.484 122.484 118.815 3.669 RESID 50 (Q): HA 4.585 4.585 4.727 -0.142 RESID 50 (Q): CA 55.778 55.778 54.347 1.431 RESID 50 (Q): CB 28.701 28.701 31.081 -2.380 RESID 50 (Q): H 8.757 8.757 8.205 0.552 RESID 51 (L): N 125.130 125.130 120.430 4.700 RESID 51 (L): HA 4.300 4.300 4.080 0.220 RESID 51 (L): CA 54.139 54.139 55.654 -1.514 RESID 51 (L): CB 42.225 42.225 41.336 0.889 RESID 51 (L): H 8.442 8.442 8.776 -0.334 RESID 52 (E): N 122.551 122.551 120.543 2.008 RESID 52 (E): HA 4.459 4.459 4.465 -0.006 RESID 52 (E): CA 56.110 56.110 56.208 -0.098 RESID 52 (E): CB 31.046 31.046 30.265 0.781 RESID 52 (E): H 8.125 8.125 8.584 -0.459 RESID 53 (D): N 122.235 122.235 122.133 0.102 RESID 53 (D): HA 4.145 4.145 4.298 -0.153 RESID 53 (D): CA 57.699 57.699 57.802 -0.103 RESID 53 (D): CB 41.011 41.011 40.738 0.273 RESID 53 (D): H 8.346 8.346 8.672 -0.326 RESID 54 (E): N 113.128 113.128 117.219 -4.091 RESID 54 (E): HA 4.315 4.315 4.113 0.202 RESID 54 (E): CA 57.336 57.336 58.240 -0.904 RESID 54 (E): CB 29.042 29.042 29.486 -0.444 RESID 54 (E): H 8.756 8.756 8.508 0.248 RESID 55 (K): N 119.869 119.869 119.297 0.572 RESID 55 (K): HA 4.251 4.251 4.400 -0.149 RESID 55 (K): CA 55.957 55.957 54.610 1.347 RESID 55 (K): CB 32.944 32.944 31.488 1.456 RESID 55 (K): H 7.677 7.677 7.703 -0.026 RESID 56 (R): N 117.724 117.724 120.196 -2.472 RESID 56 (R): HA 4.724 4.724 4.127 0.597 RESID 56 (R): CB 31.120 31.120 28.712 2.408 RESID 56 (R): H 8.797 8.797 7.648 1.149 RESID 57 (L): N 123.223 123.223 121.724 1.499 RESID 57 (L): HA 4.038 4.038 4.214 -0.176 RESID 57 (L): CA 59.424 59.424 57.393 2.031 RESID 57 (L): CB 40.398 40.398 41.710 -1.312 RESID 57 (L): H 8.728 8.728 8.409 0.319 RESID 58 (K): N 114.073 114.073 118.531 -4.458 RESID 58 (K): HA 4.409 4.409 4.018 0.391 RESID 58 (K): CA 57.834 57.834 59.168 -1.334 RESID 58 (K): CB 31.124 31.124 31.646 -0.522 RESID 58 (K): H 8.681 8.681 8.265 0.416 RESID 59 (D): N 120.640 120.640 118.731 1.909 RESID 59 (D): HA 4.419 4.419 4.650 -0.231 RESID 59 (D): CA 56.506 56.506 56.090 0.416 RESID 59 (D): CB 40.048 40.048 40.878 -0.830 RESID 59 (D): H 7.862 7.862 8.073 -0.211 RESID 60 (Y): N 117.775 117.775 121.034 -3.259 RESID 60 (Y): HA 4.616 4.616 4.302 0.314 RESID 60 (Y): CA 58.150 58.150 60.348 -2.198 RESID 60 (Y): CB 39.329 39.329 38.966 0.363 RESID 60 (Y): H 7.545 7.545 8.077 -0.532 RESID 61 (Q): N 117.450 117.450 117.753 -0.303 RESID 61 (Q): HA 4.183 4.183 3.997 0.186 RESID 61 (Q): CA 56.617 56.617 57.074 -0.457 RESID 61 (Q): CB 26.578 26.578 28.422 -1.844 RESID 61 (Q): H 8.155 8.155 7.812 0.343 RESID 62 (M): N 120.193 120.193 118.238 1.955 RESID 62 (M): HA 4.470 4.470 4.428 0.042 RESID 62 (M): CA 55.767 55.767 55.885 -0.118 RESID 62 (M): CB 33.105 33.105 32.780 0.325 RESID 62 (M): H 7.997 7.997 7.475 0.522 RESID 63 (S): N 116.722 116.722 112.311 4.411 RESID 63 (S): HA 4.530 4.530 4.251 0.279 RESID 63 (S): CA 57.654 57.654 59.894 -2.240 RESID 63 (S): CB 64.803 64.803 62.140 2.663 RESID 63 (S): H 8.073 8.073 8.713 -0.640 RESID 64 (A): N 123.286 123.286 120.095 3.191 RESID 64 (A): HA 4.256 4.256 4.439 -0.183 RESID 64 (A): CA 53.566 53.566 52.089 1.477 RESID 64 (A): CB 18.242 18.242 19.211 -0.969 RESID 64 (A): H 8.492 8.492 8.090 0.402 RESID 65 (G): N 110.294 110.294 108.128 2.166 RESID 65 (G): CA 45.127 45.127 44.558 0.569 RESID 65 (G): H 8.907 8.907 7.984 0.923 RESID 66 (A): N 123.229 123.229 128.934 -5.705 RESID 66 (A): HA 4.288 4.288 4.300 -0.012 RESID 66 (A): CA 52.876 52.876 52.255 0.621 RESID 66 (A): CB 19.826 19.826 19.422 0.404 RESID 66 (A): H 7.572 7.572 8.512 -0.940 RESID 67 (T): N 116.161 116.161 115.552 0.609 RESID 67 (T): HA 5.060 5.060 5.009 0.051 RESID 67 (T): CA 61.493 61.493 60.187 1.306 RESID 67 (T): CB 71.022 71.022 71.315 -0.293 RESID 67 (T): H 8.253 8.253 8.865 -0.612 RESID 68 (F): N 124.518 124.518 126.587 -2.069 RESID 68 (F): HA 5.369 5.369 5.266 0.103 RESID 68 (F): CA 54.013 54.013 56.186 -2.173 RESID 68 (F): CB 40.893 40.893 41.875 -0.982 RESID 68 (F): H 8.989 8.989 8.516 0.473 RESID 69 (H): N 120.835 120.835 127.128 -6.293 RESID 69 (H): HA 5.146 5.146 4.838 0.308 RESID 69 (H): CA 56.131 56.131 55.058 1.073 RESID 69 (H): CB 31.584 31.584 31.290 0.294 RESID 69 (H): H 9.300 9.300 8.763 0.537 RESID 70 (M): N 122.731 122.731 122.767 -0.036 RESID 70 (M): HA 5.199 5.199 4.544 0.655 RESID 70 (M): CA 54.683 54.683 54.570 0.113 RESID 70 (M): CB 35.426 35.426 36.067 -0.641 RESID 70 (M): H 8.563 8.563 8.291 0.272 RESID 71 (V): N 128.801 128.801 126.627 2.174 RESID 71 (V): HA 4.277 4.277 4.433 -0.156 RESID 71 (V): CA 61.343 61.343 60.006 1.337 RESID 71 (V): CB 34.656 34.656 33.832 0.824 RESID 71 (V): H 9.118 9.118 8.568 0.550 RESID 72 (V): N 125.528 125.528 129.691 -4.163 RESID 72 (V): HA 4.618 4.618 4.189 0.429 RESID 72 (V): CA 61.485 61.485 62.233 -0.748 RESID 72 (V): CB 32.311 32.311 31.390 0.921 RESID 72 (V): H 8.544 8.544 8.435 0.109 RESID 73 (A): N 131.664 131.664 130.595 1.069 RESID 73 (A): HA 4.323 4.323 4.526 -0.203 RESID 73 (A): CA 51.746 51.746 51.374 0.372 RESID 73 (A): CB 19.445 19.445 19.631 -0.187 RESID 73 (A): H 8.957 8.957 8.767 0.190 RESID 74 (L): N 120.722 120.722 118.008 2.714 RESID 74 (L): HA 4.279 4.279 4.060 0.219 RESID 74 (L): CA 55.191 55.191 55.768 -0.577 RESID 74 (L): CB 42.356 42.356 40.336 2.020 RESID 74 (L): H 8.193 8.193 8.095 0.098 RESID 75 (R): N 121.022 121.022 120.508 0.514 RESID 75 (R): HA 4.294 4.294 4.252 0.042 RESID 75 (R): CA 55.604 55.604 56.411 -0.807 RESID 75 (R): CB 30.856 30.856 30.733 0.123 RESID 75 (R): H 8.207 8.207 7.992 0.215 RESID 76 (A): N 125.815 125.815 120.150 5.665 RESID 76 (A): HA 4.278 4.278 4.437 -0.159 RESID 76 (A): CA 52.478 52.478 51.995 0.483 RESID 76 (A): CB 18.813 18.813 19.821 -1.008 RESID 76 (A): H 8.471 8.471 7.998 0.473 RESID 77 (G): N 109.110 109.110 107.186 1.924 RESID 77 (G): CA 45.336 45.336 45.635 -0.298 RESID 77 (G): H 8.506 8.506 9.469 -0.963 N HA C CA CB H RESID 3 (L): 5.020 -0.168 ----- -0.242 -1.612 0.038 RESID 4 (K): -2.265 0.107 ----- -0.004 0.238 -0.121 RESID 5 (V): -0.588 -0.234 ----- 0.719 0.984 0.500 RESID 6 (K): 2.203 0.101 ----- 0.582 -1.008 0.327 RESID 7 (T): -2.184 0.104 ----- -0.953 0.875 0.413 RESID 8 (V): -2.403 -0.012 ----- 0.199 -0.639 0.164 RESID 9 (S): -0.934 0.079 ----- -0.573 0.445 -0.033 RESID 10 (N): -2.260 -0.232 ----- 0.158 -0.927 0.167 RESID 11 (K): 0.316 -0.219 ----- 1.286 -0.081 -0.272 RESID 12 (V): 0.416 -0.093 ----- 0.658 -0.375 0.264 RESID 13 (I): 2.754 -0.246 ----- 0.844 0.562 0.447 RESID 14 (Q): -2.395 0.182 ----- 0.195 0.288 0.284 RESID 15 (I): 4.909 -0.113 ----- -0.051 -1.234 0.918 RESID 16 (T): 0.219 0.332 ----- -0.039 1.321 0.633 RESID 17 (S): -6.687 -0.108 ----- -0.725 0.499 -0.665 RESID 18 (L): -1.669 0.066 ----- -0.452 -1.992 0.550 RESID 19 (T): -2.439 0.484 ----- -1.407 1.665 0.958 RESID 20 (D): 1.639 -0.287 ----- 1.944 -1.933 0.342 RESID 21 (D): -2.555 0.095 ----- -1.603 0.234 -0.626 RESID 22 (N): 3.457 0.057 ----- 1.698 0.397 -0.700 RESID 23 (T): -6.103 1.386 ----- -6.098 4.692 1.012 RESID 24 (I): -2.111 -0.049 ----- -3.649 -4.326 0.443 RESID 25 (A): 1.077 -0.155 ----- 0.652 0.277 1.277 RESID 26 (E): 1.336 -0.002 ----- -0.073 -0.553 -0.628 RESID 27 (L): 3.794 0.030 ----- 0.926 -1.990 0.284 RESID 28 (K): 0.992 -0.336 ----- 1.948 0.187 0.131 RESID 29 (G): -1.880 ----- ----- 0.151 ----- -0.299 RESID 30 (K): -1.272 0.087 ----- -1.129 -1.681 -0.115 RESID 31 (L): 0.541 0.239 ----- -0.626 -0.014 -0.029 RESID 32 (E): 4.705 0.380 ----- 0.440 0.315 0.636 RESID 33 (E): -1.754 -0.074 ----- 0.136 -0.090 -0.435 RESID 34 (S): -2.357 ----- ----- 0.096 0.320 0.256 RESID 35 (E): -3.462 -0.016 ----- -1.352 0.334 1.123 RESID 36 (G): -0.623 ----- ----- 0.335 ----- -0.107 RESID 37 (I): 2.834 ----- ----- -0.842 1.400 -0.899 RESID 38 (P): ----- -0.436 ----- 0.461 -0.575 ----- RESID 39 (G): 1.322 ----- ----- 0.774 ----- 0.598 RESID 40 (N): 0.893 -0.142 ----- 1.102 -1.539 0.273 RESID 41 (M): -1.265 0.076 ----- -1.532 -0.988 0.271 RESID 42 (I): 2.509 0.282 ----- 1.285 4.381 -0.449 RESID 43 (R): 4.681 0.008 ----- -0.540 -0.999 1.140 RESID 44 (L): -0.294 0.224 ----- -0.702 2.875 0.214 RESID 45 (V): 3.224 -0.103 ----- -1.054 1.192 0.501 RESID 46 (Y): -2.524 0.224 ----- -0.805 1.564 -0.019 RESID 47 (Q): -1.074 -0.168 ----- -0.134 -1.772 0.207 RESID 48 (G): 1.540 ----- ----- 0.226 ----- -0.169 RESID 49 (K): 1.450 -0.026 ----- -0.816 -0.677 -0.160 RESID 50 (Q): 3.669 -0.142 ----- 1.431 -2.380 0.552 RESID 51 (L): 4.700 0.220 ----- -1.514 0.889 -0.334 RESID 52 (E): 2.008 -0.006 ----- -0.098 0.781 -0.459 RESID 53 (D): 0.102 -0.153 ----- -0.103 0.273 -0.326 RESID 54 (E): -4.091 0.202 ----- -0.904 -0.444 0.248 RESID 55 (K): 0.572 -0.149 ----- 1.347 1.456 -0.026 RESID 56 (R): -2.472 0.597 ----- ----- 2.408 1.149 RESID 57 (L): 1.499 -0.176 ----- 2.031 -1.312 0.319 RESID 58 (K): -4.458 0.391 ----- -1.334 -0.522 0.416 RESID 59 (D): 1.909 -0.231 ----- 0.416 -0.830 -0.211 RESID 60 (Y): -3.259 0.314 ----- -2.198 0.363 -0.532 RESID 61 (Q): -0.303 0.186 ----- -0.457 -1.844 0.343 RESID 62 (M): 1.955 0.042 ----- -0.118 0.325 0.522 RESID 63 (S): 4.411 0.279 ----- -2.240 2.663 -0.640 RESID 64 (A): 3.191 -0.183 ----- 1.477 -0.969 0.402 RESID 65 (G): 2.166 ----- ----- 0.569 ----- 0.923 RESID 66 (A): -5.705 -0.012 ----- 0.621 0.404 -0.940 RESID 67 (T): 0.609 0.051 ----- 1.306 -0.293 -0.612 RESID 68 (F): -2.069 0.103 ----- -2.173 -0.982 0.473 RESID 69 (H): -6.293 0.308 ----- 1.073 0.294 0.537 RESID 70 (M): -0.036 0.655 ----- 0.113 -0.641 0.272 RESID 71 (V): 2.174 -0.156 ----- 1.337 0.824 0.550 RESID 72 (V): -4.163 0.429 ----- -0.748 0.921 0.109 RESID 73 (A): 1.069 -0.203 ----- 0.372 -0.187 0.190 RESID 74 (L): 2.714 0.219 ----- -0.577 2.020 0.098 RESID 75 (R): 0.514 0.042 ----- -0.807 0.123 0.215 RESID 76 (A): 5.665 -0.159 ----- 0.483 -1.008 0.473 RESID 77 (G): 1.924 ----- ----- -0.298 ----- -0.963 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 75 Average Difference: -0.150 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 79 Average Difference: -0.047 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 75 Average Difference: 0.110 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 70 Average Difference: -0.005 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 75 Average Difference: -0.160 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 122.780 2.362 RESID 2 (L): HA 4.474 4.474 5.021 -0.547 RESID 2 (L): CA 55.275 55.275 54.045 1.230 RESID 2 (L): CB 41.902 41.902 43.429 -1.527 RESID 2 (L): H 8.251 8.251 7.801 0.450 RESID 3 (L): N 126.326 126.326 121.426 4.900 RESID 3 (L): HA 4.796 4.796 4.945 -0.149 RESID 3 (L): CA 53.043 53.043 53.444 -0.401 RESID 3 (L): CB 44.508 44.508 46.026 -1.518 RESID 3 (L): H 8.307 8.307 8.117 0.190 RESID 4 (K): N 121.349 121.349 123.188 -1.839 RESID 4 (K): HA 5.080 5.080 5.183 -0.103 RESID 4 (K): CA 54.632 54.632 54.800 -0.168 RESID 4 (K): CB 34.425 34.425 34.092 0.333 RESID 4 (K): H 8.428 8.428 8.485 -0.057 RESID 5 (V): N 122.408 122.408 122.229 0.179 RESID 5 (V): HA 4.688 4.688 4.904 -0.216 RESID 5 (V): CA 60.326 60.326 59.806 0.520 RESID 5 (V): CB 33.830 33.830 32.906 0.924 RESID 5 (V): H 9.088 9.088 8.634 0.454 RESID 6 (K): N 127.778 127.778 125.351 2.427 RESID 6 (K): HA 5.352 5.352 5.299 0.053 RESID 6 (K): CA 54.675 54.675 53.756 0.919 RESID 6 (K): CB 34.184 34.184 35.584 -1.400 RESID 6 (K): H 9.029 9.029 8.664 0.365 RESID 7 (T): N 116.723 116.723 118.230 -1.507 RESID 7 (T): HA 4.860 4.860 4.752 0.108 RESID 7 (T): CA 60.392 60.392 60.637 -0.245 RESID 7 (T): CB 71.189 71.189 70.243 0.946 RESID 7 (T): H 8.790 8.790 8.367 0.423 RESID 8 (V): N 119.340 119.340 121.988 -2.648 RESID 8 (V): HA 4.103 4.103 4.097 0.006 RESID 8 (V): CA 64.712 64.712 64.418 0.294 RESID 8 (V): CB 31.160 31.160 31.656 -0.496 RESID 8 (V): H 8.872 8.872 8.784 0.088 RESID 9 (S): N 114.630 114.630 115.041 -0.411 RESID 9 (S): HA 4.513 4.513 4.450 0.063 RESID 9 (S): CA 57.913 57.913 58.349 -0.436 RESID 9 (S): CB 63.243 63.243 62.872 0.371 RESID 9 (S): H 7.859 7.859 7.920 -0.061 RESID 10 (N): N 115.509 115.509 117.486 -1.977 RESID 10 (N): HA 4.192 4.192 4.389 -0.197 RESID 10 (N): CA 54.961 54.961 54.581 0.380 RESID 10 (N): CB 36.295 36.295 37.595 -1.300 RESID 10 (N): H 8.229 8.229 8.027 0.202 RESID 11 (K): N 120.345 120.345 120.278 0.067 RESID 11 (K): HA 4.255 4.255 4.464 -0.209 RESID 11 (K): CA 56.347 56.347 55.097 1.250 RESID 11 (K): CB 32.936 32.936 32.994 -0.058 RESID 11 (K): H 7.315 7.315 7.567 -0.252 RESID 12 (V): N 125.270 125.270 124.898 0.372 RESID 12 (V): HA 4.637 4.637 4.665 -0.028 RESID 12 (V): CA 61.749 61.749 60.722 1.027 RESID 12 (V): CB 32.192 32.192 32.554 -0.362 RESID 12 (V): H 8.576 8.576 8.231 0.345 RESID 13 (I): N 130.928 130.928 127.786 3.142 RESID 13 (I): HA 4.153 4.153 4.441 -0.288 RESID 13 (I): CA 60.445 60.445 59.402 1.043 RESID 13 (I): CB 40.195 40.195 40.839 -0.644 RESID 13 (I): H 9.486 9.486 8.970 0.516 RESID 14 (Q): N 124.762 124.762 125.657 -0.895 RESID 14 (Q): HA 5.062 5.062 4.638 0.424 RESID 14 (Q): CA 54.795 54.795 54.893 -0.098 RESID 14 (Q): CB 29.601 29.601 29.302 0.299 RESID 14 (Q): H 8.803 8.803 8.409 0.394 RESID 15 (I): N 126.010 126.010 120.292 5.718 RESID 15 (I): HA 4.513 4.513 4.686 -0.173 RESID 15 (I): CA 59.639 59.639 59.666 -0.027 RESID 15 (I): CB 39.171 39.171 40.562 -1.391 RESID 15 (I): H 9.076 9.076 8.344 0.732 RESID 16 (T): N 118.074 118.074 118.010 0.064 RESID 16 (T): HA 4.904 4.904 4.508 0.396 RESID 16 (T): CA 61.462 61.462 61.747 -0.285 RESID 16 (T): CB 69.657 69.657 68.880 0.777 RESID 16 (T): H 9.047 9.047 8.528 0.519 RESID 17 (S): N 113.130 113.130 118.736 -5.606 RESID 17 (S): HA 4.440 4.440 4.654 -0.214 RESID 17 (S): CA 58.002 58.002 58.558 -0.556 RESID 17 (S): CB 64.268 64.268 63.351 0.917 RESID 17 (S): H 7.330 7.330 8.294 -0.964 RESID 18 (L): N 123.241 123.241 123.905 -0.664 RESID 18 (L): HA 4.739 4.739 4.766 -0.027 RESID 18 (L): CA 53.858 53.858 53.567 0.291 RESID 18 (L): CB 42.490 42.490 44.373 -1.883 RESID 18 (L): H 8.728 8.728 7.815 0.913 RESID 19 (T): N 111.915 111.915 115.378 -3.463 RESID 19 (T): HA 4.816 4.816 4.362 0.454 RESID 19 (T): CA 59.575 59.575 61.304 -1.729 RESID 19 (T): CB 72.043 72.043 69.689 2.354 RESID 19 (T): H 9.363 9.363 8.228 1.135 RESID 20 (D): N 117.183 117.183 117.434 -0.251 RESID 20 (D): HA 4.333 4.333 4.515 -0.182 RESID 20 (D): CA 55.729 55.729 53.905 1.824 RESID 20 (D): CB 39.382 39.382 41.161 -1.779 RESID 20 (D): H 8.785 8.785 8.258 0.527 RESID 21 (D): N 116.327 116.327 119.888 -3.561 RESID 21 (D): HA 4.674 4.674 4.639 0.035 RESID 21 (D): CA 54.770 54.770 56.749 -1.979 RESID 21 (D): CB 42.294 42.294 42.386 -0.092 RESID 21 (D): H 7.775 7.775 8.293 -0.518 RESID 22 (N): N 117.269 117.269 113.673 3.596 RESID 22 (N): HA 4.892 4.892 4.824 0.068 RESID 22 (N): CA 55.810 55.810 54.210 1.600 RESID 22 (N): CB 41.101 41.101 40.757 0.344 RESID 22 (N): H 7.829 7.829 8.461 -0.632 RESID 23 (T): N 108.639 108.639 114.209 -5.570 RESID 23 (T): HA 5.206 5.206 3.826 1.380 RESID 23 (T): CA 59.830 59.830 66.124 -6.294 RESID 23 (T): CB 72.396 72.396 67.561 4.835 RESID 23 (T): H 9.145 9.145 8.151 0.994 RESID 24 (I): N 120.336 120.336 122.520 -2.184 RESID 24 (I): HA 3.686 3.686 3.825 -0.139 RESID 24 (I): CA 61.580 61.580 65.269 -3.689 RESID 24 (I): CB 33.344 33.344 37.781 -4.437 RESID 24 (I): H 8.477 8.477 8.102 0.375 RESID 25 (A): N 123.489 123.489 122.488 1.001 RESID 25 (A): HA 3.871 3.871 4.065 -0.194 RESID 25 (A): CA 55.956 55.956 55.328 0.628 RESID 25 (A): CB 18.160 18.160 17.926 0.234 RESID 25 (A): H 8.951 8.951 7.716 1.235 RESID 26 (E): N 120.101 120.101 118.909 1.192 RESID 26 (E): HA 4.015 4.015 4.101 -0.086 RESID 26 (E): CA 59.351 59.351 59.127 0.224 RESID 26 (E): CB 28.722 28.722 29.257 -0.535 RESID 26 (E): H 7.988 7.988 8.556 -0.568 RESID 27 (L): N 124.025 124.025 120.282 3.743 RESID 27 (L): HA 4.033 4.033 4.016 0.017 RESID 27 (L): CA 58.662 58.662 57.773 0.889 RESID 27 (L): CB 40.157 40.157 42.172 -2.015 RESID 27 (L): H 8.083 8.083 7.789 0.294 RESID 28 (K): N 119.471 119.471 118.488 0.983 RESID 28 (K): HA 3.799 3.799 4.112 -0.313 RESID 28 (K): CA 61.510 61.510 59.678 1.832 RESID 28 (K): CB 31.848 31.848 31.788 0.060 RESID 28 (K): H 8.746 8.746 8.707 0.038 RESID 29 (G): N 106.034 106.034 107.845 -1.811 RESID 29 (G): CA 47.042 47.042 46.861 0.181 RESID 29 (G): H 8.096 8.096 8.408 -0.312 RESID 30 (K): N 121.196 121.196 122.175 -0.979 RESID 30 (K): HA 4.237 4.237 4.154 0.083 RESID 30 (K): CA 57.342 57.342 58.681 -1.339 RESID 30 (K): CB 30.533 30.533 32.413 -1.880 RESID 30 (K): H 7.704 7.704 7.806 -0.102 RESID 31 (L): N 121.657 121.657 121.077 0.580 RESID 31 (L): HA 4.295 4.295 4.068 0.227 RESID 31 (L): CA 57.282 57.282 58.194 -0.911 RESID 31 (L): CB 42.192 42.192 42.267 -0.075 RESID 31 (L): H 7.948 7.948 8.176 -0.228 RESID 32 (E): N 123.295 123.295 118.747 4.548 RESID 32 (E): HA 4.354 4.354 3.999 0.354 RESID 32 (E): CA 59.304 59.304 58.828 0.476 RESID 32 (E): CB 29.339 29.339 28.711 0.628 RESID 32 (E): H 8.714 8.714 8.236 0.478 RESID 33 (E): N 118.296 118.296 119.911 -1.615 RESID 33 (E): HA 3.986 3.986 4.072 -0.086 RESID 33 (E): CA 59.142 59.142 59.006 0.136 RESID 33 (E): CB 29.602 29.602 29.658 -0.056 RESID 33 (E): H 7.470 7.470 7.868 -0.398 RESID 34 (S): N 112.266 112.266 114.574 -2.308 RESID 34 (S): CA 61.150 61.150 61.006 0.144 RESID 34 (S): CB 63.578 63.578 63.223 0.355 RESID 34 (S): H 8.054 8.054 7.935 0.119 RESID 35 (E): N 116.449 116.449 119.951 -3.502 RESID 35 (E): HA 4.367 4.367 4.371 -0.004 RESID 35 (E): CA 55.056 55.056 56.468 -1.412 RESID 35 (E): CB 30.544 30.544 30.161 0.383 RESID 35 (E): H 8.908 8.908 7.787 1.121 RESID 36 (G): N 108.168 108.168 108.702 -0.534 RESID 36 (G): CA 46.424 46.424 46.111 0.313 RESID 36 (G): H 7.930 7.930 7.998 -0.068 RESID 37 (I): N 120.326 120.326 116.501 3.825 RESID 37 (I): CA 56.730 56.730 57.592 -0.862 RESID 37 (I): CB 41.219 41.219 39.479 1.740 RESID 37 (I): H 6.446 6.446 7.365 -0.919 RESID 38 (P): HA 4.176 4.176 4.614 -0.438 RESID 38 (P): CA 63.018 63.018 62.559 0.459 RESID 38 (P): CB 32.159 32.159 32.744 -0.585 RESID 39 (G): N 111.710 111.710 110.152 1.558 RESID 39 (G): CA 47.606 47.606 46.922 0.684 RESID 39 (G): H 9.228 9.228 8.688 0.540 RESID 40 (N): N 114.967 114.967 114.030 0.937 RESID 40 (N): HA 4.512 4.512 4.640 -0.128 RESID 40 (N): CA 54.473 54.473 53.325 1.148 RESID 40 (N): CB 36.510 36.510 38.193 -1.683 RESID 40 (N): H 8.325 8.325 7.901 0.424 RESID 41 (M): N 118.446 118.446 119.419 -0.973 RESID 41 (M): HA 4.557 4.557 4.558 -0.001 RESID 41 (M): CA 54.886 54.886 56.836 -1.950 RESID 41 (M): CB 32.632 32.632 33.899 -1.267 RESID 41 (M): H 8.247 8.247 7.896 0.351 RESID 42 (I): N 119.569 119.569 116.042 3.527 RESID 42 (I): HA 4.096 4.096 3.787 0.309 RESID 42 (I): CA 62.749 62.749 61.701 1.048 RESID 42 (I): CB 39.436 39.436 34.686 4.750 RESID 42 (I): H 7.422 7.422 7.949 -0.527 RESID 43 (R): N 127.179 127.179 122.125 5.054 RESID 43 (R): HA 4.580 4.580 4.562 0.018 RESID 43 (R): CA 53.962 53.962 54.867 -0.905 RESID 43 (R): CB 31.029 31.029 32.003 -0.974 RESID 43 (R): H 8.967 8.967 7.800 1.167 RESID 44 (L): N 122.639 122.639 122.310 0.329 RESID 44 (L): HA 5.407 5.407 5.148 0.259 RESID 44 (L): CA 52.695 52.695 53.090 -0.395 RESID 44 (L): CB 46.655 46.655 44.128 2.527 RESID 44 (L): H 8.603 8.603 8.422 0.181 RESID 45 (V): N 121.931 121.931 118.664 3.267 RESID 45 (V): HA 4.708 4.708 4.798 -0.090 RESID 45 (V): CA 60.583 60.583 61.099 -0.516 RESID 45 (V): CB 34.601 34.601 33.580 1.022 RESID 45 (V): H 8.960 8.960 8.169 0.791 RESID 46 (Y): N 126.384 126.384 128.454 -2.070 RESID 46 (Y): HA 5.089 5.089 4.786 0.303 RESID 46 (Y): CA 56.075 56.075 56.165 -0.090 RESID 46 (Y): CB 41.669 41.669 39.785 1.884 RESID 46 (Y): H 8.879 8.879 8.823 0.056 RESID 47 (Q): N 127.041 127.041 128.224 -1.183 RESID 47 (Q): HA 3.656 3.656 4.028 -0.372 RESID 47 (Q): CA 56.274 56.274 56.622 -0.348 RESID 47 (Q): CB 25.441 25.441 27.462 -2.021 RESID 47 (Q): H 9.323 9.323 9.608 -0.285 RESID 48 (G): N 102.991 102.991 103.220 -0.229 RESID 48 (G): CA 45.373 45.373 45.088 0.285 RESID 48 (G): H 8.358 8.358 8.704 -0.346 RESID 49 (K): N 121.595 121.595 120.748 0.847 RESID 49 (K): HA 4.617 4.617 4.657 -0.040 RESID 49 (K): CA 54.340 54.340 55.031 -0.691 RESID 49 (K): CB 34.201 34.201 34.707 -0.506 RESID 49 (K): H 7.819 7.819 8.012 -0.193 RESID 50 (Q): N 122.484 122.484 118.946 3.538 RESID 50 (Q): HA 4.585 4.585 4.659 -0.074 RESID 50 (Q): CA 55.778 55.778 54.656 1.122 RESID 50 (Q): CB 28.701 28.701 31.012 -2.311 RESID 50 (Q): H 8.757 8.757 8.382 0.375 RESID 51 (L): N 125.130 125.130 121.094 4.036 RESID 51 (L): HA 4.300 4.300 4.095 0.205 RESID 51 (L): CA 54.139 54.139 55.840 -1.701 RESID 51 (L): CB 42.225 42.225 41.437 0.788 RESID 51 (L): H 8.442 8.442 8.744 -0.302 RESID 52 (E): N 122.551 122.551 120.595 1.956 RESID 52 (E): HA 4.459 4.459 4.441 0.018 RESID 52 (E): CA 56.110 56.110 56.243 -0.133 RESID 52 (E): CB 31.046 31.046 30.264 0.782 RESID 52 (E): H 8.125 8.125 8.537 -0.412 RESID 53 (D): N 122.235 122.235 121.771 0.464 RESID 53 (D): HA 4.145 4.145 4.343 -0.198 RESID 53 (D): CA 57.699 57.699 58.349 -0.650 RESID 53 (D): CB 41.011 41.011 40.790 0.221 RESID 53 (D): H 8.346 8.346 8.783 -0.437 RESID 54 (E): N 113.128 113.128 117.088 -3.960 RESID 54 (E): HA 4.315 4.315 4.140 0.175 RESID 54 (E): CA 57.336 57.336 58.101 -0.765 RESID 54 (E): CB 29.042 29.042 29.657 -0.615 RESID 54 (E): H 8.756 8.756 8.465 0.291 RESID 55 (K): N 119.869 119.869 118.984 0.885 RESID 55 (K): HA 4.251 4.251 4.447 -0.196 RESID 55 (K): CA 55.957 55.957 54.789 1.168 RESID 55 (K): CB 32.944 32.944 31.511 1.433 RESID 55 (K): H 7.677 7.677 7.658 0.019 RESID 56 (R): N 117.724 117.724 120.112 -2.388 RESID 56 (R): HA 4.724 4.724 4.144 0.580 RESID 56 (R): CB 31.120 31.120 28.802 2.318 RESID 56 (R): H 8.797 8.797 7.660 1.137 RESID 57 (L): N 123.223 123.223 121.323 1.900 RESID 57 (L): HA 4.038 4.038 4.202 -0.164 RESID 57 (L): CA 59.424 59.424 57.453 1.972 RESID 57 (L): CB 40.398 40.398 41.635 -1.237 RESID 57 (L): H 8.728 8.728 8.364 0.364 RESID 58 (K): N 114.073 114.073 118.522 -4.449 RESID 58 (K): HA 4.409 4.409 3.993 0.416 RESID 58 (K): CA 57.834 57.834 59.144 -1.310 RESID 58 (K): CB 31.124 31.124 31.619 -0.494 RESID 58 (K): H 8.681 8.681 8.269 0.412 RESID 59 (D): N 120.640 120.640 119.078 1.562 RESID 59 (D): HA 4.419 4.419 4.564 -0.145 RESID 59 (D): CA 56.506 56.506 56.003 0.503 RESID 59 (D): CB 40.048 40.048 40.890 -0.842 RESID 59 (D): H 7.862 7.862 8.059 -0.197 RESID 60 (Y): N 117.775 117.775 119.863 -2.088 RESID 60 (Y): HA 4.616 4.616 4.270 0.346 RESID 60 (Y): CA 58.150 58.150 60.395 -2.245 RESID 60 (Y): CB 39.329 39.329 38.883 0.446 RESID 60 (Y): H 7.545 7.545 8.009 -0.464 RESID 61 (Q): N 117.450 117.450 117.770 -0.320 RESID 61 (Q): HA 4.183 4.183 4.021 0.162 RESID 61 (Q): CA 56.617 56.617 57.353 -0.737 RESID 61 (Q): CB 26.578 26.578 28.591 -2.013 RESID 61 (Q): H 8.155 8.155 7.833 0.322 RESID 62 (M): N 120.193 120.193 118.188 2.005 RESID 62 (M): HA 4.470 4.470 4.374 0.096 RESID 62 (M): CA 55.767 55.767 55.452 0.315 RESID 62 (M): CB 33.105 33.105 32.815 0.290 RESID 62 (M): H 7.997 7.997 7.388 0.609 RESID 63 (S): N 116.722 116.722 112.901 3.821 RESID 63 (S): HA 4.530 4.530 4.222 0.308 RESID 63 (S): CA 57.654 57.654 59.155 -1.501 RESID 63 (S): CB 64.803 64.803 62.167 2.636 RESID 63 (S): H 8.073 8.073 8.559 -0.486 RESID 64 (A): N 123.286 123.286 120.805 2.481 RESID 64 (A): HA 4.256 4.256 4.493 -0.237 RESID 64 (A): CA 53.566 53.566 51.991 1.575 RESID 64 (A): CB 18.242 18.242 19.660 -1.418 RESID 64 (A): H 8.492 8.492 8.011 0.481 RESID 65 (G): N 110.294 110.294 107.766 2.528 RESID 65 (G): CA 45.127 45.127 44.731 0.396 RESID 65 (G): H 8.907 8.907 8.052 0.855 RESID 66 (A): N 123.229 123.229 127.977 -4.748 RESID 66 (A): HA 4.288 4.288 4.253 0.035 RESID 66 (A): CA 52.876 52.876 52.284 0.592 RESID 66 (A): CB 19.826 19.826 19.449 0.377 RESID 66 (A): H 7.572 7.572 8.649 -1.077 RESID 67 (T): N 116.161 116.161 115.154 1.007 RESID 67 (T): HA 5.060 5.060 4.371 0.689 RESID 67 (T): CA 61.493 61.493 60.736 0.757 RESID 67 (T): CB 71.022 71.022 71.241 -0.219 RESID 67 (T): H 8.253 8.253 8.714 -0.461 RESID 68 (F): N 124.518 124.518 125.759 -1.241 RESID 68 (F): HA 5.369 5.369 5.251 0.118 RESID 68 (F): CA 54.013 54.013 56.111 -2.098 RESID 68 (F): CB 40.893 40.893 41.618 -0.725 RESID 68 (F): H 8.989 8.989 8.447 0.542 RESID 69 (H): N 120.835 120.835 126.549 -5.714 RESID 69 (H): HA 5.146 5.146 4.730 0.416 RESID 69 (H): CA 56.131 56.131 54.595 1.536 RESID 69 (H): CB 31.584 31.584 32.141 -0.557 RESID 69 (H): H 9.300 9.300 8.660 0.640 RESID 70 (M): N 122.731 122.731 122.162 0.569 RESID 70 (M): HA 5.199 5.199 4.593 0.606 RESID 70 (M): CA 54.683 54.683 54.596 0.087 RESID 70 (M): CB 35.426 35.426 35.631 -0.205 RESID 70 (M): H 8.563 8.563 7.985 0.578 RESID 71 (V): N 128.801 128.801 127.144 1.657 RESID 71 (V): HA 4.277 4.277 4.325 -0.048 RESID 71 (V): CA 61.343 61.343 60.991 0.352 RESID 71 (V): CB 34.656 34.656 33.286 1.370 RESID 71 (V): H 9.118 9.118 8.497 0.621 RESID 72 (V): N 125.528 125.528 127.748 -2.220 RESID 72 (V): HA 4.618 4.618 4.164 0.454 RESID 72 (V): CA 61.485 61.485 60.819 0.666 RESID 72 (V): CB 32.311 32.311 30.732 1.579 RESID 72 (V): H 8.544 8.544 8.524 0.020 RESID 73 (A): N 131.664 131.664 130.645 1.019 RESID 73 (A): HA 4.323 4.323 4.694 -0.371 RESID 73 (A): CA 51.746 51.746 51.601 0.145 RESID 73 (A): CB 19.445 19.445 18.959 0.486 RESID 73 (A): H 8.957 8.957 8.521 0.436 RESID 74 (L): N 120.722 120.722 122.603 -1.881 RESID 74 (L): HA 4.279 4.279 4.407 -0.128 RESID 74 (L): CA 55.191 55.191 54.841 0.350 RESID 74 (L): CB 42.356 42.356 42.252 0.104 RESID 74 (L): H 8.193 8.193 8.607 -0.414 RESID 75 (R): N 121.022 121.022 116.933 4.089 RESID 75 (R): HA 4.294 4.294 4.067 0.227 RESID 75 (R): CA 55.604 55.604 56.782 -1.179 RESID 75 (R): CB 30.856 30.856 30.210 0.646 RESID 75 (R): H 8.207 8.207 8.135 0.072 RESID 76 (A): N 125.815 125.815 121.984 3.831 RESID 76 (A): HA 4.278 4.278 4.449 -0.171 RESID 76 (A): CA 52.478 52.478 51.998 0.480 RESID 76 (A): CB 18.813 18.813 20.805 -1.992 RESID 76 (A): H 8.471 8.471 8.236 0.235 RESID 77 (G): N 109.110 109.110 110.079 -0.969 RESID 77 (G): CA 45.336 45.336 45.224 0.112 RESID 77 (G): H 8.506 8.506 9.150 -0.644 N HA C CA CB H RESID 3 (L): 4.900 -0.149 ----- -0.401 -1.518 0.190 RESID 4 (K): -1.839 -0.103 ----- -0.168 0.333 -0.057 RESID 5 (V): 0.179 -0.216 ----- 0.520 0.924 0.454 RESID 6 (K): 2.427 0.053 ----- 0.919 -1.400 0.365 RESID 7 (T): -1.507 0.108 ----- -0.245 0.946 0.423 RESID 8 (V): -2.648 0.006 ----- 0.294 -0.496 0.088 RESID 9 (S): -0.411 0.063 ----- -0.436 0.371 -0.061 RESID 10 (N): -1.977 -0.197 ----- 0.380 -1.300 0.202 RESID 11 (K): 0.067 -0.209 ----- 1.250 -0.058 -0.252 RESID 12 (V): 0.372 -0.028 ----- 1.027 -0.362 0.345 RESID 13 (I): 3.142 -0.288 ----- 1.043 -0.644 0.516 RESID 14 (Q): -0.895 0.424 ----- -0.098 0.299 0.394 RESID 15 (I): 5.718 -0.173 ----- -0.027 -1.391 0.732 RESID 16 (T): 0.064 0.396 ----- -0.285 0.777 0.519 RESID 17 (S): -5.606 -0.214 ----- -0.556 0.917 -0.964 RESID 18 (L): -0.664 -0.027 ----- 0.291 -1.883 0.913 RESID 19 (T): -3.463 0.454 ----- -1.729 2.354 1.135 RESID 20 (D): -0.251 -0.182 ----- 1.824 -1.779 0.527 RESID 21 (D): -3.561 0.035 ----- -1.979 -0.092 -0.518 RESID 22 (N): 3.596 0.068 ----- 1.600 0.344 -0.632 RESID 23 (T): -5.570 1.380 ----- -6.294 4.835 0.994 RESID 24 (I): -2.184 -0.139 ----- -3.689 -4.437 0.375 RESID 25 (A): 1.001 -0.194 ----- 0.628 0.234 1.235 RESID 26 (E): 1.192 -0.086 ----- 0.224 -0.535 -0.568 RESID 27 (L): 3.743 0.017 ----- 0.889 -2.015 0.294 RESID 28 (K): 0.983 -0.313 ----- 1.832 0.060 0.038 RESID 29 (G): -1.811 ----- ----- 0.181 ----- -0.312 RESID 30 (K): -0.979 0.083 ----- -1.339 -1.880 -0.102 RESID 31 (L): 0.580 0.227 ----- -0.911 -0.075 -0.228 RESID 32 (E): 4.548 0.354 ----- 0.476 0.628 0.478 RESID 33 (E): -1.615 -0.086 ----- 0.136 -0.056 -0.398 RESID 34 (S): -2.308 ----- ----- 0.144 0.355 0.119 RESID 35 (E): -3.502 -0.004 ----- -1.412 0.383 1.121 RESID 36 (G): -0.534 ----- ----- 0.313 ----- -0.068 RESID 37 (I): 3.825 ----- ----- -0.862 1.740 -0.919 RESID 38 (P): ----- -0.438 ----- 0.459 -0.585 ----- RESID 39 (G): 1.558 ----- ----- 0.684 ----- 0.540 RESID 40 (N): 0.937 -0.128 ----- 1.148 -1.683 0.424 RESID 41 (M): -0.973 -0.001 ----- -1.950 -1.267 0.351 RESID 42 (I): 3.527 0.309 ----- 1.048 4.750 -0.527 RESID 43 (R): 5.054 0.018 ----- -0.905 -0.974 1.167 RESID 44 (L): 0.329 0.259 ----- -0.395 2.527 0.181 RESID 45 (V): 3.267 -0.090 ----- -0.516 1.022 0.791 RESID 46 (Y): -2.070 0.303 ----- -0.090 1.884 0.056 RESID 47 (Q): -1.183 -0.372 ----- -0.348 -2.021 -0.285 RESID 48 (G): -0.229 ----- ----- 0.285 ----- -0.346 RESID 49 (K): 0.847 -0.040 ----- -0.691 -0.506 -0.193 RESID 50 (Q): 3.538 -0.074 ----- 1.122 -2.311 0.375 RESID 51 (L): 4.036 0.205 ----- -1.701 0.788 -0.302 RESID 52 (E): 1.956 0.018 ----- -0.133 0.782 -0.412 RESID 53 (D): 0.464 -0.198 ----- -0.650 0.221 -0.437 RESID 54 (E): -3.960 0.175 ----- -0.765 -0.615 0.291 RESID 55 (K): 0.885 -0.196 ----- 1.168 1.433 0.019 RESID 56 (R): -2.388 0.580 ----- ----- 2.318 1.137 RESID 57 (L): 1.900 -0.164 ----- 1.972 -1.237 0.364 RESID 58 (K): -4.449 0.416 ----- -1.310 -0.494 0.412 RESID 59 (D): 1.562 -0.145 ----- 0.503 -0.842 -0.197 RESID 60 (Y): -2.088 0.346 ----- -2.245 0.446 -0.464 RESID 61 (Q): -0.320 0.162 ----- -0.737 -2.013 0.322 RESID 62 (M): 2.005 0.096 ----- 0.315 0.290 0.609 RESID 63 (S): 3.821 0.308 ----- -1.501 2.636 -0.486 RESID 64 (A): 2.481 -0.237 ----- 1.575 -1.418 0.481 RESID 65 (G): 2.528 ----- ----- 0.396 ----- 0.855 RESID 66 (A): -4.748 0.035 ----- 0.592 0.377 -1.077 RESID 67 (T): 1.007 0.689 ----- 0.757 -0.219 -0.461 RESID 68 (F): -1.241 0.118 ----- -2.098 -0.725 0.542 RESID 69 (H): -5.714 0.416 ----- 1.536 -0.557 0.640 RESID 70 (M): 0.569 0.606 ----- 0.087 -0.205 0.578 RESID 71 (V): 1.657 -0.048 ----- 0.352 1.370 0.621 RESID 72 (V): -2.220 0.454 ----- 0.666 1.579 0.020 RESID 73 (A): 1.019 -0.371 ----- 0.145 0.486 0.436 RESID 74 (L): -1.881 -0.128 ----- 0.350 0.104 -0.414 RESID 75 (R): 4.089 0.227 ----- -1.179 0.646 0.072 RESID 76 (A): 3.831 -0.171 ----- 0.480 -1.992 0.235 RESID 77 (G): -0.969 ----- ----- 0.112 ----- -0.644 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 75 Average Difference: -0.211 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 79 Average Difference: -0.034 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 75 Average Difference: 0.089 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 70 Average Difference: 0.028 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 75 Average Difference: -0.161 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.944 3.198 RESID 2 (L): HA 4.474 4.474 5.149 -0.675 RESID 2 (L): CA 55.275 55.275 53.937 1.338 RESID 2 (L): CB 41.902 41.902 43.656 -1.754 RESID 2 (L): H 8.251 8.251 7.768 0.483 RESID 3 (L): N 126.326 126.326 121.453 4.873 RESID 3 (L): HA 4.796 4.796 4.953 -0.157 RESID 3 (L): CA 53.043 53.043 53.288 -0.245 RESID 3 (L): CB 44.508 44.508 46.047 -1.539 RESID 3 (L): H 8.307 8.307 8.191 0.116 RESID 4 (K): N 121.349 121.349 123.435 -2.086 RESID 4 (K): HA 5.080 5.080 5.019 0.061 RESID 4 (K): CA 54.632 54.632 54.777 -0.145 RESID 4 (K): CB 34.425 34.425 34.113 0.312 RESID 4 (K): H 8.428 8.428 8.467 -0.039 RESID 5 (V): N 122.408 122.408 122.889 -0.481 RESID 5 (V): HA 4.688 4.688 4.828 -0.140 RESID 5 (V): CA 60.326 60.326 59.587 0.738 RESID 5 (V): CB 33.830 33.830 32.821 1.009 RESID 5 (V): H 9.088 9.088 8.516 0.572 RESID 6 (K): N 127.778 127.778 125.176 2.602 RESID 6 (K): HA 5.352 5.352 5.233 0.119 RESID 6 (K): CA 54.675 54.675 54.199 0.476 RESID 6 (K): CB 34.184 34.184 34.716 -0.532 RESID 6 (K): H 9.029 9.029 8.619 0.410 RESID 7 (T): N 116.723 116.723 118.196 -1.473 RESID 7 (T): HA 4.860 4.860 4.783 0.077 RESID 7 (T): CA 60.392 60.392 60.995 -0.603 RESID 7 (T): CB 71.189 71.189 70.289 0.900 RESID 7 (T): H 8.790 8.790 8.260 0.530 RESID 8 (V): N 119.340 119.340 121.943 -2.603 RESID 8 (V): HA 4.103 4.103 4.118 -0.015 RESID 8 (V): CA 64.712 64.712 64.616 0.096 RESID 8 (V): CB 31.160 31.160 32.145 -0.985 RESID 8 (V): H 8.872 8.872 8.691 0.181 RESID 9 (S): N 114.630 114.630 115.447 -0.817 RESID 9 (S): HA 4.513 4.513 4.475 0.038 RESID 9 (S): CA 57.913 57.913 58.742 -0.830 RESID 9 (S): CB 63.243 63.243 62.810 0.433 RESID 9 (S): H 7.859 7.859 7.912 -0.053 RESID 10 (N): N 115.509 115.509 117.274 -1.765 RESID 10 (N): HA 4.192 4.192 4.334 -0.142 RESID 10 (N): CA 54.961 54.961 54.528 0.433 RESID 10 (N): CB 36.295 36.295 37.770 -1.475 RESID 10 (N): H 8.229 8.229 8.004 0.225 RESID 11 (K): N 120.345 120.345 120.041 0.304 RESID 11 (K): HA 4.255 4.255 4.470 -0.215 RESID 11 (K): CA 56.347 56.347 55.090 1.257 RESID 11 (K): CB 32.936 32.936 32.988 -0.052 RESID 11 (K): H 7.315 7.315 7.586 -0.271 RESID 12 (V): N 125.270 125.270 124.766 0.504 RESID 12 (V): HA 4.637 4.637 4.700 -0.063 RESID 12 (V): CA 61.749 61.749 61.127 0.622 RESID 12 (V): CB 32.192 32.192 32.556 -0.364 RESID 12 (V): H 8.576 8.576 8.274 0.302 RESID 13 (I): N 130.928 130.928 128.092 2.836 RESID 13 (I): HA 4.153 4.153 4.385 -0.232 RESID 13 (I): CA 60.445 60.445 59.460 0.985 RESID 13 (I): CB 40.195 40.195 39.488 0.707 RESID 13 (I): H 9.486 9.486 8.992 0.494 RESID 14 (Q): N 124.762 124.762 127.101 -2.339 RESID 14 (Q): HA 5.062 5.062 4.835 0.227 RESID 14 (Q): CA 54.795 54.795 54.572 0.223 RESID 14 (Q): CB 29.601 29.601 29.265 0.336 RESID 14 (Q): H 8.803 8.803 8.511 0.292 RESID 15 (I): N 126.010 126.010 121.011 4.999 RESID 15 (I): HA 4.513 4.513 4.623 -0.110 RESID 15 (I): CA 59.639 59.639 59.724 -0.085 RESID 15 (I): CB 39.171 39.171 40.325 -1.154 RESID 15 (I): H 9.076 9.076 8.126 0.950 RESID 16 (T): N 118.074 118.074 117.185 0.889 RESID 16 (T): HA 4.904 4.904 4.616 0.288 RESID 16 (T): CA 61.462 61.462 61.597 -0.135 RESID 16 (T): CB 69.657 69.657 68.410 1.247 RESID 16 (T): H 9.047 9.047 8.491 0.556 RESID 17 (S): N 113.130 113.130 117.354 -4.224 RESID 17 (S): HA 4.440 4.440 4.643 -0.203 RESID 17 (S): CA 58.002 58.002 58.349 -0.347 RESID 17 (S): CB 64.268 64.268 63.273 0.995 RESID 17 (S): H 7.330 7.330 8.425 -1.095 RESID 18 (L): N 123.241 123.241 124.700 -1.459 RESID 18 (L): HA 4.739 4.739 4.705 0.034 RESID 18 (L): CA 53.858 53.858 53.389 0.469 RESID 18 (L): CB 42.490 42.490 44.214 -1.724 RESID 18 (L): H 8.728 8.728 7.929 0.799 RESID 19 (T): N 111.915 111.915 116.727 -4.812 RESID 19 (T): HA 4.816 4.816 4.232 0.584 RESID 19 (T): CA 59.575 59.575 61.638 -2.063 RESID 19 (T): CB 72.043 72.043 69.707 2.337 RESID 19 (T): H 9.363 9.363 8.323 1.040 RESID 20 (D): N 117.183 117.183 117.801 -0.618 RESID 20 (D): HA 4.333 4.333 4.531 -0.198 RESID 20 (D): CA 55.729 55.729 53.144 2.585 RESID 20 (D): CB 39.382 39.382 41.141 -1.759 RESID 20 (D): H 8.785 8.785 8.176 0.609 RESID 21 (D): N 116.327 116.327 119.139 -2.812 RESID 21 (D): HA 4.674 4.674 4.541 0.133 RESID 21 (D): CA 54.770 54.770 56.020 -1.250 RESID 21 (D): CB 42.294 42.294 41.572 0.722 RESID 21 (D): H 7.775 7.775 8.075 -0.300 RESID 22 (N): N 117.269 117.269 113.924 3.345 RESID 22 (N): HA 4.892 4.892 4.762 0.130 RESID 22 (N): CA 55.810 55.810 54.633 1.177 RESID 22 (N): CB 41.101 41.101 39.665 1.436 RESID 22 (N): H 7.829 7.829 8.290 -0.461 RESID 23 (T): N 108.639 108.639 113.822 -5.183 RESID 23 (T): HA 5.206 5.206 3.853 1.353 RESID 23 (T): CA 59.830 59.830 66.514 -6.684 RESID 23 (T): CB 72.396 72.396 67.438 4.958 RESID 23 (T): H 9.145 9.145 8.030 1.115 RESID 24 (I): N 120.336 120.336 123.120 -2.784 RESID 24 (I): HA 3.686 3.686 3.818 -0.132 RESID 24 (I): CA 61.580 61.580 65.172 -3.592 RESID 24 (I): CB 33.344 33.344 37.721 -4.377 RESID 24 (I): H 8.477 8.477 8.232 0.245 RESID 25 (A): N 123.489 123.489 122.416 1.073 RESID 25 (A): HA 3.871 3.871 4.152 -0.281 RESID 25 (A): CA 55.956 55.956 55.342 0.614 RESID 25 (A): CB 18.160 18.160 18.025 0.135 RESID 25 (A): H 8.951 8.951 7.678 1.273 RESID 26 (E): N 120.101 120.101 118.867 1.234 RESID 26 (E): HA 4.015 4.015 4.141 -0.126 RESID 26 (E): CA 59.351 59.351 59.115 0.236 RESID 26 (E): CB 28.722 28.722 29.337 -0.615 RESID 26 (E): H 7.988 7.988 8.521 -0.533 RESID 27 (L): N 124.025 124.025 120.404 3.621 RESID 27 (L): HA 4.033 4.033 4.032 0.001 RESID 27 (L): CA 58.662 58.662 57.737 0.925 RESID 27 (L): CB 40.157 40.157 42.214 -2.057 RESID 27 (L): H 8.083 8.083 7.829 0.254 RESID 28 (K): N 119.471 119.471 118.573 0.898 RESID 28 (K): HA 3.799 3.799 4.152 -0.353 RESID 28 (K): CA 61.510 61.510 59.601 1.909 RESID 28 (K): CB 31.848 31.848 31.672 0.176 RESID 28 (K): H 8.746 8.746 8.670 0.076 RESID 29 (G): N 106.034 106.034 107.850 -1.816 RESID 29 (G): CA 47.042 47.042 46.859 0.183 RESID 29 (G): H 8.096 8.096 8.472 -0.376 RESID 30 (K): N 121.196 121.196 122.302 -1.106 RESID 30 (K): HA 4.237 4.237 4.150 0.087 RESID 30 (K): CA 57.342 57.342 59.123 -1.781 RESID 30 (K): CB 30.533 30.533 32.383 -1.850 RESID 30 (K): H 7.704 7.704 7.804 -0.100 RESID 31 (L): N 121.657 121.657 120.906 0.751 RESID 31 (L): HA 4.295 4.295 3.995 0.300 RESID 31 (L): CA 57.282 57.282 58.078 -0.796 RESID 31 (L): CB 42.192 42.192 42.095 0.097 RESID 31 (L): H 7.948 7.948 8.113 -0.165 RESID 32 (E): N 123.295 123.295 118.639 4.656 RESID 32 (E): HA 4.354 4.354 3.983 0.371 RESID 32 (E): CA 59.304 59.304 58.878 0.426 RESID 32 (E): CB 29.339 29.339 29.033 0.306 RESID 32 (E): H 8.714 8.714 8.117 0.597 RESID 33 (E): N 118.296 118.296 119.880 -1.584 RESID 33 (E): HA 3.986 3.986 4.061 -0.075 RESID 33 (E): CA 59.142 59.142 58.703 0.439 RESID 33 (E): CB 29.602 29.602 29.593 0.009 RESID 33 (E): H 7.470 7.470 7.852 -0.382 RESID 34 (S): N 112.266 112.266 114.452 -2.186 RESID 34 (S): CA 61.150 61.150 60.916 0.234 RESID 34 (S): CB 63.578 63.578 63.192 0.386 RESID 34 (S): H 8.054 8.054 7.758 0.296 RESID 35 (E): N 116.449 116.449 119.071 -2.622 RESID 35 (E): HA 4.367 4.367 4.359 0.008 RESID 35 (E): CA 55.056 55.056 56.743 -1.687 RESID 35 (E): CB 30.544 30.544 30.176 0.368 RESID 35 (E): H 8.908 8.908 7.802 1.106 RESID 36 (G): N 108.168 108.168 108.426 -0.258 RESID 36 (G): CA 46.424 46.424 46.091 0.333 RESID 36 (G): H 7.930 7.930 7.685 0.245 RESID 37 (I): N 120.326 120.326 117.179 3.147 RESID 37 (I): CA 56.730 56.730 57.569 -0.839 RESID 37 (I): CB 41.219 41.219 39.794 1.425 RESID 37 (I): H 6.446 6.446 7.268 -0.822 RESID 38 (P): HA 4.176 4.176 4.606 -0.430 RESID 38 (P): CA 63.018 63.018 62.590 0.428 RESID 38 (P): CB 32.159 32.159 32.626 -0.467 RESID 39 (G): N 111.710 111.710 110.423 1.287 RESID 39 (G): CA 47.606 47.606 46.566 1.040 RESID 39 (G): H 9.228 9.228 8.620 0.608 RESID 40 (N): N 114.967 114.967 114.290 0.677 RESID 40 (N): HA 4.512 4.512 4.645 -0.133 RESID 40 (N): CA 54.473 54.473 53.374 1.099 RESID 40 (N): CB 36.510 36.510 38.084 -1.574 RESID 40 (N): H 8.325 8.325 8.017 0.308 RESID 41 (M): N 118.446 118.446 119.249 -0.803 RESID 41 (M): HA 4.557 4.557 4.486 0.071 RESID 41 (M): CA 54.886 54.886 56.356 -1.470 RESID 41 (M): CB 32.632 32.632 33.464 -0.832 RESID 41 (M): H 8.247 8.247 7.982 0.265 RESID 42 (I): N 119.569 119.569 116.751 2.818 RESID 42 (I): HA 4.096 4.096 3.744 0.352 RESID 42 (I): CA 62.749 62.749 61.932 0.817 RESID 42 (I): CB 39.436 39.436 35.728 3.708 RESID 42 (I): H 7.422 7.422 7.851 -0.429 RESID 43 (R): N 127.179 127.179 121.949 5.230 RESID 43 (R): HA 4.580 4.580 4.604 -0.024 RESID 43 (R): CA 53.962 53.962 54.829 -0.867 RESID 43 (R): CB 31.029 31.029 32.394 -1.365 RESID 43 (R): H 8.967 8.967 7.807 1.160 RESID 44 (L): N 122.639 122.639 122.886 -0.247 RESID 44 (L): HA 5.407 5.407 5.158 0.249 RESID 44 (L): CA 52.695 52.695 53.252 -0.557 RESID 44 (L): CB 46.655 46.655 43.792 2.863 RESID 44 (L): H 8.603 8.603 8.439 0.164 RESID 45 (V): N 121.931 121.931 118.499 3.432 RESID 45 (V): HA 4.708 4.708 4.840 -0.132 RESID 45 (V): CA 60.583 60.583 60.333 0.251 RESID 45 (V): CB 34.601 34.601 32.742 1.859 RESID 45 (V): H 8.960 8.960 8.327 0.633 RESID 46 (Y): N 126.384 126.384 128.085 -1.701 RESID 46 (Y): HA 5.089 5.089 4.790 0.299 RESID 46 (Y): CA 56.075 56.075 56.174 -0.099 RESID 46 (Y): CB 41.669 41.669 39.889 1.780 RESID 46 (Y): H 8.879 8.879 8.838 0.041 RESID 47 (Q): N 127.041 127.041 128.352 -1.311 RESID 47 (Q): HA 3.656 3.656 4.034 -0.378 RESID 47 (Q): CA 56.274 56.274 56.832 -0.558 RESID 47 (Q): CB 25.441 25.441 27.446 -2.005 RESID 47 (Q): H 9.323 9.323 9.615 -0.292 RESID 48 (G): N 102.991 102.991 103.164 -0.173 RESID 48 (G): CA 45.373 45.373 45.086 0.287 RESID 48 (G): H 8.358 8.358 8.692 -0.334 RESID 49 (K): N 121.595 121.595 120.971 0.624 RESID 49 (K): HA 4.617 4.617 4.646 -0.029 RESID 49 (K): CA 54.340 54.340 55.235 -0.895 RESID 49 (K): CB 34.201 34.201 34.656 -0.454 RESID 49 (K): H 7.819 7.819 7.984 -0.165 RESID 50 (Q): N 122.484 122.484 119.224 3.260 RESID 50 (Q): HA 4.585 4.585 4.713 -0.128 RESID 50 (Q): CA 55.778 55.778 54.830 0.948 RESID 50 (Q): CB 28.701 28.701 30.528 -1.827 RESID 50 (Q): H 8.757 8.757 8.373 0.384 RESID 51 (L): N 125.130 125.130 121.509 3.621 RESID 51 (L): HA 4.300 4.300 4.091 0.209 RESID 51 (L): CA 54.139 54.139 55.921 -1.782 RESID 51 (L): CB 42.225 42.225 41.513 0.712 RESID 51 (L): H 8.442 8.442 8.729 -0.287 RESID 52 (E): N 122.551 122.551 120.792 1.759 RESID 52 (E): HA 4.459 4.459 4.464 -0.005 RESID 52 (E): CA 56.110 56.110 56.278 -0.168 RESID 52 (E): CB 31.046 31.046 30.517 0.528 RESID 52 (E): H 8.125 8.125 8.633 -0.508 RESID 53 (D): N 122.235 122.235 121.984 0.251 RESID 53 (D): HA 4.145 4.145 4.348 -0.203 RESID 53 (D): CA 57.699 57.699 58.424 -0.725 RESID 53 (D): CB 41.011 41.011 40.960 0.051 RESID 53 (D): H 8.346 8.346 8.678 -0.332 RESID 54 (E): N 113.128 113.128 116.861 -3.733 RESID 54 (E): HA 4.315 4.315 4.134 0.181 RESID 54 (E): CA 57.336 57.336 58.226 -0.890 RESID 54 (E): CB 29.042 29.042 29.502 -0.459 RESID 54 (E): H 8.756 8.756 8.518 0.238 RESID 55 (K): N 119.869 119.869 119.311 0.558 RESID 55 (K): HA 4.251 4.251 4.434 -0.183 RESID 55 (K): CA 55.957 55.957 54.704 1.253 RESID 55 (K): CB 32.944 32.944 31.502 1.442 RESID 55 (K): H 7.677 7.677 7.667 0.010 RESID 56 (R): N 117.724 117.724 120.205 -2.481 RESID 56 (R): HA 4.724 4.724 4.171 0.553 RESID 56 (R): CB 31.120 31.120 28.706 2.414 RESID 56 (R): H 8.797 8.797 7.670 1.127 RESID 57 (L): N 123.223 123.223 121.755 1.468 RESID 57 (L): HA 4.038 4.038 4.244 -0.206 RESID 57 (L): CA 59.424 59.424 57.352 2.072 RESID 57 (L): CB 40.398 40.398 41.721 -1.323 RESID 57 (L): H 8.728 8.728 8.422 0.306 RESID 58 (K): N 114.073 114.073 118.262 -4.189 RESID 58 (K): HA 4.409 4.409 4.027 0.382 RESID 58 (K): CA 57.834 57.834 59.017 -1.183 RESID 58 (K): CB 31.124 31.124 31.552 -0.428 RESID 58 (K): H 8.681 8.681 8.315 0.366 RESID 59 (D): N 120.640 120.640 118.744 1.896 RESID 59 (D): HA 4.419 4.419 4.522 -0.103 RESID 59 (D): CA 56.506 56.506 55.792 0.714 RESID 59 (D): CB 40.048 40.048 40.942 -0.894 RESID 59 (D): H 7.862 7.862 8.138 -0.276 RESID 60 (Y): N 117.775 117.775 119.810 -2.035 RESID 60 (Y): HA 4.616 4.616 4.249 0.367 RESID 60 (Y): CA 58.150 58.150 60.388 -2.238 RESID 60 (Y): CB 39.329 39.329 38.920 0.409 RESID 60 (Y): H 7.545 7.545 7.978 -0.433 RESID 61 (Q): N 117.450 117.450 117.351 0.099 RESID 61 (Q): HA 4.183 4.183 3.940 0.243 RESID 61 (Q): CA 56.617 56.617 57.389 -0.772 RESID 61 (Q): CB 26.578 26.578 28.477 -1.899 RESID 61 (Q): H 8.155 8.155 7.882 0.273 RESID 62 (M): N 120.193 120.193 118.183 2.010 RESID 62 (M): HA 4.470 4.470 4.371 0.099 RESID 62 (M): CA 55.767 55.767 55.803 -0.036 RESID 62 (M): CB 33.105 33.105 32.641 0.464 RESID 62 (M): H 7.997 7.997 7.409 0.588 RESID 63 (S): N 116.722 116.722 112.227 4.495 RESID 63 (S): HA 4.530 4.530 4.253 0.277 RESID 63 (S): CA 57.654 57.654 59.822 -2.168 RESID 63 (S): CB 64.803 64.803 62.212 2.591 RESID 63 (S): H 8.073 8.073 8.687 -0.614 RESID 64 (A): N 123.286 123.286 120.037 3.249 RESID 64 (A): HA 4.256 4.256 4.428 -0.172 RESID 64 (A): CA 53.566 53.566 52.095 1.471 RESID 64 (A): CB 18.242 18.242 19.437 -1.195 RESID 64 (A): H 8.492 8.492 8.069 0.423 RESID 65 (G): N 110.294 110.294 107.814 2.480 RESID 65 (G): CA 45.127 45.127 44.435 0.692 RESID 65 (G): H 8.907 8.907 8.153 0.754 RESID 66 (A): N 123.229 123.229 129.202 -5.973 RESID 66 (A): HA 4.288 4.288 4.252 0.036 RESID 66 (A): CA 52.876 52.876 52.203 0.673 RESID 66 (A): CB 19.826 19.826 19.434 0.392 RESID 66 (A): H 7.572 7.572 8.689 -1.117 RESID 67 (T): N 116.161 116.161 115.265 0.896 RESID 67 (T): HA 5.060 5.060 4.442 0.618 RESID 67 (T): CA 61.493 61.493 60.132 1.361 RESID 67 (T): CB 71.022 71.022 71.072 -0.050 RESID 67 (T): H 8.253 8.253 8.671 -0.418 RESID 68 (F): N 124.518 124.518 126.441 -1.923 RESID 68 (F): HA 5.369 5.369 5.168 0.201 RESID 68 (F): CA 54.013 54.013 56.103 -2.090 RESID 68 (F): CB 40.893 40.893 41.755 -0.862 RESID 68 (F): H 8.989 8.989 8.338 0.651 RESID 69 (H): N 120.835 120.835 127.070 -6.235 RESID 69 (H): HA 5.146 5.146 4.796 0.350 RESID 69 (H): CA 56.131 56.131 55.076 1.055 RESID 69 (H): CB 31.584 31.584 31.203 0.381 RESID 69 (H): H 9.300 9.300 8.675 0.625 RESID 70 (M): N 122.731 122.731 122.405 0.326 RESID 70 (M): HA 5.199 5.199 4.575 0.624 RESID 70 (M): CA 54.683 54.683 54.544 0.139 RESID 70 (M): CB 35.426 35.426 36.257 -0.831 RESID 70 (M): H 8.563 8.563 8.277 0.286 RESID 71 (V): N 128.801 128.801 126.210 2.591 RESID 71 (V): HA 4.277 4.277 4.441 -0.164 RESID 71 (V): CA 61.343 61.343 60.546 0.797 RESID 71 (V): CB 34.656 34.656 33.898 0.758 RESID 71 (V): H 9.118 9.118 8.573 0.545 RESID 72 (V): N 125.528 125.528 129.255 -3.727 RESID 72 (V): HA 4.618 4.618 4.195 0.423 RESID 72 (V): CA 61.485 61.485 61.920 -0.435 RESID 72 (V): CB 32.311 32.311 31.480 0.831 RESID 72 (V): H 8.544 8.544 8.407 0.137 RESID 73 (A): N 131.664 131.664 131.637 0.027 RESID 73 (A): HA 4.323 4.323 4.699 -0.376 RESID 73 (A): CA 51.746 51.746 51.772 -0.026 RESID 73 (A): CB 19.445 19.445 19.170 0.275 RESID 73 (A): H 8.957 8.957 8.472 0.485 RESID 74 (L): N 120.722 120.722 119.266 1.456 RESID 74 (L): HA 4.279 4.279 4.608 -0.329 RESID 74 (L): CA 55.191 55.191 55.972 -0.781 RESID 74 (L): CB 42.356 42.356 41.873 0.483 RESID 74 (L): H 8.193 8.193 8.318 -0.125 RESID 75 (R): N 121.022 121.022 122.580 -1.558 RESID 75 (R): HA 4.294 4.294 4.189 0.105 RESID 75 (R): CA 55.604 55.604 56.845 -1.241 RESID 75 (R): CB 30.856 30.856 30.178 0.678 RESID 75 (R): H 8.207 8.207 8.202 0.005 RESID 76 (A): N 125.815 125.815 120.586 5.229 RESID 76 (A): HA 4.278 4.278 4.183 0.095 RESID 76 (A): CA 52.478 52.478 52.113 0.365 RESID 76 (A): CB 18.813 18.813 18.919 -0.106 RESID 76 (A): H 8.471 8.471 7.717 0.754 RESID 77 (G): N 109.110 109.110 106.976 2.134 RESID 77 (G): CA 45.336 45.336 45.566 -0.230 RESID 77 (G): H 8.506 8.506 8.988 -0.482 N HA C CA CB H RESID 3 (L): 4.873 -0.157 ----- -0.245 -1.539 0.116 RESID 4 (K): -2.086 0.061 ----- -0.145 0.312 -0.039 RESID 5 (V): -0.481 -0.140 ----- 0.738 1.009 0.572 RESID 6 (K): 2.602 0.119 ----- 0.476 -0.532 0.410 RESID 7 (T): -1.473 0.077 ----- -0.603 0.900 0.530 RESID 8 (V): -2.603 -0.015 ----- 0.096 -0.985 0.181 RESID 9 (S): -0.817 0.038 ----- -0.830 0.433 -0.053 RESID 10 (N): -1.765 -0.142 ----- 0.433 -1.475 0.225 RESID 11 (K): 0.304 -0.215 ----- 1.257 -0.052 -0.271 RESID 12 (V): 0.504 -0.063 ----- 0.622 -0.364 0.302 RESID 13 (I): 2.836 -0.232 ----- 0.985 0.707 0.494 RESID 14 (Q): -2.339 0.227 ----- 0.223 0.336 0.292 RESID 15 (I): 4.999 -0.110 ----- -0.085 -1.154 0.950 RESID 16 (T): 0.889 0.288 ----- -0.135 1.247 0.556 RESID 17 (S): -4.224 -0.203 ----- -0.347 0.995 -1.095 RESID 18 (L): -1.459 0.034 ----- 0.469 -1.724 0.799 RESID 19 (T): -4.812 0.584 ----- -2.063 2.337 1.040 RESID 20 (D): -0.618 -0.198 ----- 2.585 -1.759 0.609 RESID 21 (D): -2.812 0.133 ----- -1.250 0.722 -0.300 RESID 22 (N): 3.345 0.130 ----- 1.177 1.436 -0.461 RESID 23 (T): -5.183 1.353 ----- -6.684 4.958 1.115 RESID 24 (I): -2.784 -0.132 ----- -3.592 -4.377 0.245 RESID 25 (A): 1.073 -0.281 ----- 0.614 0.135 1.273 RESID 26 (E): 1.234 -0.126 ----- 0.236 -0.615 -0.533 RESID 27 (L): 3.621 0.001 ----- 0.925 -2.057 0.254 RESID 28 (K): 0.898 -0.353 ----- 1.909 0.176 0.076 RESID 29 (G): -1.816 ----- ----- 0.183 ----- -0.376 RESID 30 (K): -1.106 0.087 ----- -1.781 -1.850 -0.100 RESID 31 (L): 0.751 0.300 ----- -0.796 0.097 -0.165 RESID 32 (E): 4.656 0.371 ----- 0.426 0.306 0.597 RESID 33 (E): -1.584 -0.075 ----- 0.439 0.009 -0.382 RESID 34 (S): -2.186 ----- ----- 0.234 0.386 0.296 RESID 35 (E): -2.622 0.008 ----- -1.687 0.368 1.106 RESID 36 (G): -0.258 ----- ----- 0.333 ----- 0.245 RESID 37 (I): 3.147 ----- ----- -0.839 1.425 -0.822 RESID 38 (P): ----- -0.430 ----- 0.428 -0.467 ----- RESID 39 (G): 1.287 ----- ----- 1.040 ----- 0.608 RESID 40 (N): 0.677 -0.133 ----- 1.099 -1.574 0.308 RESID 41 (M): -0.803 0.071 ----- -1.470 -0.832 0.265 RESID 42 (I): 2.818 0.352 ----- 0.817 3.708 -0.429 RESID 43 (R): 5.230 -0.024 ----- -0.867 -1.365 1.160 RESID 44 (L): -0.247 0.249 ----- -0.557 2.863 0.164 RESID 45 (V): 3.432 -0.132 ----- 0.251 1.859 0.633 RESID 46 (Y): -1.701 0.299 ----- -0.099 1.780 0.041 RESID 47 (Q): -1.311 -0.378 ----- -0.558 -2.005 -0.292 RESID 48 (G): -0.173 ----- ----- 0.287 ----- -0.334 RESID 49 (K): 0.624 -0.029 ----- -0.895 -0.454 -0.165 RESID 50 (Q): 3.260 -0.128 ----- 0.948 -1.827 0.384 RESID 51 (L): 3.621 0.209 ----- -1.782 0.712 -0.287 RESID 52 (E): 1.759 -0.005 ----- -0.168 0.528 -0.508 RESID 53 (D): 0.251 -0.203 ----- -0.725 0.051 -0.332 RESID 54 (E): -3.733 0.181 ----- -0.890 -0.459 0.238 RESID 55 (K): 0.558 -0.183 ----- 1.253 1.442 0.010 RESID 56 (R): -2.481 0.553 ----- ----- 2.414 1.127 RESID 57 (L): 1.468 -0.206 ----- 2.072 -1.323 0.306 RESID 58 (K): -4.189 0.382 ----- -1.183 -0.428 0.366 RESID 59 (D): 1.896 -0.103 ----- 0.714 -0.894 -0.276 RESID 60 (Y): -2.035 0.367 ----- -2.238 0.409 -0.433 RESID 61 (Q): 0.099 0.243 ----- -0.772 -1.899 0.273 RESID 62 (M): 2.010 0.099 ----- -0.036 0.464 0.588 RESID 63 (S): 4.495 0.277 ----- -2.168 2.591 -0.614 RESID 64 (A): 3.249 -0.172 ----- 1.471 -1.195 0.423 RESID 65 (G): 2.480 ----- ----- 0.692 ----- 0.754 RESID 66 (A): -5.973 0.036 ----- 0.673 0.392 -1.117 RESID 67 (T): 0.896 0.618 ----- 1.361 -0.050 -0.418 RESID 68 (F): -1.923 0.201 ----- -2.090 -0.862 0.651 RESID 69 (H): -6.235 0.350 ----- 1.055 0.381 0.625 RESID 70 (M): 0.326 0.624 ----- 0.139 -0.831 0.286 RESID 71 (V): 2.591 -0.164 ----- 0.797 0.758 0.545 RESID 72 (V): -3.727 0.423 ----- -0.435 0.831 0.137 RESID 73 (A): 0.027 -0.376 ----- -0.026 0.275 0.485 RESID 74 (L): 1.456 -0.329 ----- -0.781 0.483 -0.125 RESID 75 (R): -1.558 0.105 ----- -1.241 0.678 0.005 RESID 76 (A): 5.229 0.095 ----- 0.365 -0.106 0.754 RESID 77 (G): 2.134 ----- ----- -0.230 ----- -0.482 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 75 Average Difference: -0.156 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 79 Average Difference: -0.045 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 75 Average Difference: 0.122 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 70 Average Difference: -0.059 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 75 Average Difference: -0.180 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.857 3.285 RESID 2 (L): HA 4.474 4.474 5.167 -0.693 RESID 2 (L): CA 55.275 55.275 53.882 1.393 RESID 2 (L): CB 41.902 41.902 43.826 -1.924 RESID 2 (L): H 8.251 8.251 7.724 0.527 RESID 3 (L): N 126.326 126.326 121.593 4.733 RESID 3 (L): HA 4.796 4.796 4.958 -0.162 RESID 3 (L): CA 53.043 53.043 53.257 -0.214 RESID 3 (L): CB 44.508 44.508 46.077 -1.569 RESID 3 (L): H 8.307 8.307 8.297 0.010 RESID 4 (K): N 121.349 121.349 123.702 -2.353 RESID 4 (K): HA 5.080 5.080 4.976 0.104 RESID 4 (K): CA 54.632 54.632 54.810 -0.178 RESID 4 (K): CB 34.425 34.425 33.962 0.463 RESID 4 (K): H 8.428 8.428 8.524 -0.096 RESID 5 (V): N 122.408 122.408 123.286 -0.878 RESID 5 (V): HA 4.688 4.688 4.933 -0.245 RESID 5 (V): CA 60.326 60.326 59.517 0.809 RESID 5 (V): CB 33.830 33.830 32.269 1.561 RESID 5 (V): H 9.088 9.088 8.425 0.663 RESID 6 (K): N 127.778 127.778 126.245 1.533 RESID 6 (K): HA 5.352 5.352 5.289 0.063 RESID 6 (K): CA 54.675 54.675 54.282 0.393 RESID 6 (K): CB 34.184 34.184 35.027 -0.843 RESID 6 (K): H 9.029 9.029 8.602 0.427 RESID 7 (T): N 116.723 116.723 118.319 -1.596 RESID 7 (T): HA 4.860 4.860 4.798 0.062 RESID 7 (T): CA 60.392 60.392 60.426 -0.034 RESID 7 (T): CB 71.189 71.189 70.273 0.916 RESID 7 (T): H 8.790 8.790 8.370 0.420 RESID 8 (V): N 119.340 119.340 121.731 -2.391 RESID 8 (V): HA 4.103 4.103 4.136 -0.033 RESID 8 (V): CA 64.712 64.712 64.104 0.608 RESID 8 (V): CB 31.160 31.160 31.533 -0.373 RESID 8 (V): H 8.872 8.872 8.726 0.146 RESID 9 (S): N 114.630 114.630 115.177 -0.547 RESID 9 (S): HA 4.513 4.513 4.482 0.031 RESID 9 (S): CA 57.913 57.913 58.412 -0.499 RESID 9 (S): CB 63.243 63.243 63.034 0.209 RESID 9 (S): H 7.859 7.859 7.921 -0.062 RESID 10 (N): N 115.509 115.509 117.409 -1.900 RESID 10 (N): HA 4.192 4.192 4.366 -0.174 RESID 10 (N): CA 54.961 54.961 54.649 0.312 RESID 10 (N): CB 36.295 36.295 37.469 -1.174 RESID 10 (N): H 8.229 8.229 7.992 0.237 RESID 11 (K): N 120.345 120.345 119.778 0.567 RESID 11 (K): HA 4.255 4.255 4.511 -0.256 RESID 11 (K): CA 56.347 56.347 55.036 1.311 RESID 11 (K): CB 32.936 32.936 33.053 -0.117 RESID 11 (K): H 7.315 7.315 7.626 -0.311 RESID 12 (V): N 125.270 125.270 125.039 0.231 RESID 12 (V): HA 4.637 4.637 4.492 0.145 RESID 12 (V): CA 61.749 61.749 61.620 0.129 RESID 12 (V): CB 32.192 32.192 32.876 -0.684 RESID 12 (V): H 8.576 8.576 8.323 0.253 RESID 13 (I): N 130.928 130.928 127.853 3.075 RESID 13 (I): HA 4.153 4.153 4.372 -0.219 RESID 13 (I): CA 60.445 60.445 59.575 0.870 RESID 13 (I): CB 40.195 40.195 39.913 0.282 RESID 13 (I): H 9.486 9.486 8.760 0.726 RESID 14 (Q): N 124.762 124.762 128.322 -3.560 RESID 14 (Q): HA 5.062 5.062 4.759 0.303 RESID 14 (Q): CA 54.795 54.795 55.090 -0.295 RESID 14 (Q): CB 29.601 29.601 29.666 -0.065 RESID 14 (Q): H 8.803 8.803 8.566 0.237 RESID 15 (I): N 126.010 126.010 122.931 3.079 RESID 15 (I): HA 4.513 4.513 4.626 -0.113 RESID 15 (I): CA 59.639 59.639 59.348 0.291 RESID 15 (I): CB 39.171 39.171 40.871 -1.700 RESID 15 (I): H 9.076 9.076 8.195 0.881 RESID 16 (T): N 118.074 118.074 117.429 0.645 RESID 16 (T): HA 4.904 4.904 4.525 0.379 RESID 16 (T): CA 61.462 61.462 61.622 -0.160 RESID 16 (T): CB 69.657 69.657 68.474 1.183 RESID 16 (T): H 9.047 9.047 8.542 0.505 RESID 17 (S): N 113.130 113.130 119.373 -6.243 RESID 17 (S): HA 4.440 4.440 4.622 -0.182 RESID 17 (S): CA 58.002 58.002 58.638 -0.636 RESID 17 (S): CB 64.268 64.268 63.497 0.771 RESID 17 (S): H 7.330 7.330 8.224 -0.894 RESID 18 (L): N 123.241 123.241 125.937 -2.696 RESID 18 (L): HA 4.739 4.739 4.724 0.015 RESID 18 (L): CA 53.858 53.858 53.844 0.014 RESID 18 (L): CB 42.490 42.490 45.517 -3.027 RESID 18 (L): H 8.728 8.728 7.810 0.918 RESID 19 (T): N 111.915 111.915 113.823 -1.908 RESID 19 (T): HA 4.816 4.816 4.333 0.483 RESID 19 (T): CA 59.575 59.575 60.743 -1.168 RESID 19 (T): CB 72.043 72.043 70.297 1.746 RESID 19 (T): H 9.363 9.363 8.347 1.016 RESID 20 (D): N 117.183 117.183 116.514 0.669 RESID 20 (D): HA 4.333 4.333 4.654 -0.321 RESID 20 (D): CA 55.729 55.729 53.661 2.068 RESID 20 (D): CB 39.382 39.382 40.965 -1.583 RESID 20 (D): H 8.785 8.785 8.470 0.315 RESID 21 (D): N 116.327 116.327 119.378 -3.051 RESID 21 (D): HA 4.674 4.674 4.607 0.067 RESID 21 (D): CA 54.770 54.770 56.929 -2.159 RESID 21 (D): CB 42.294 42.294 42.161 0.133 RESID 21 (D): H 7.775 7.775 8.351 -0.576 RESID 22 (N): N 117.269 117.269 113.530 3.739 RESID 22 (N): HA 4.892 4.892 4.828 0.064 RESID 22 (N): CA 55.810 55.810 54.196 1.614 RESID 22 (N): CB 41.101 41.101 40.766 0.335 RESID 22 (N): H 7.829 7.829 8.476 -0.647 RESID 23 (T): N 108.639 108.639 114.550 -5.911 RESID 23 (T): HA 5.206 5.206 3.843 1.363 RESID 23 (T): CA 59.830 59.830 66.084 -6.254 RESID 23 (T): CB 72.396 72.396 67.646 4.750 RESID 23 (T): H 9.145 9.145 8.131 1.014 RESID 24 (I): N 120.336 120.336 122.562 -2.226 RESID 24 (I): HA 3.686 3.686 3.816 -0.130 RESID 24 (I): CA 61.580 61.580 65.371 -3.791 RESID 24 (I): CB 33.344 33.344 37.785 -4.441 RESID 24 (I): H 8.477 8.477 8.097 0.380 RESID 25 (A): N 123.489 123.489 122.371 1.118 RESID 25 (A): HA 3.871 3.871 4.154 -0.283 RESID 25 (A): CA 55.956 55.956 55.313 0.643 RESID 25 (A): CB 18.160 18.160 18.050 0.109 RESID 25 (A): H 8.951 8.951 7.713 1.238 RESID 26 (E): N 120.101 120.101 118.944 1.157 RESID 26 (E): HA 4.015 4.015 4.104 -0.089 RESID 26 (E): CA 59.351 59.351 59.123 0.228 RESID 26 (E): CB 28.722 28.722 29.261 -0.539 RESID 26 (E): H 7.988 7.988 8.548 -0.560 RESID 27 (L): N 124.025 124.025 120.281 3.744 RESID 27 (L): HA 4.033 4.033 4.025 0.008 RESID 27 (L): CA 58.662 58.662 57.770 0.892 RESID 27 (L): CB 40.157 40.157 42.180 -2.023 RESID 27 (L): H 8.083 8.083 7.886 0.197 RESID 28 (K): N 119.471 119.471 118.397 1.074 RESID 28 (K): HA 3.799 3.799 4.122 -0.323 RESID 28 (K): CA 61.510 61.510 59.645 1.865 RESID 28 (K): CB 31.848 31.848 31.799 0.049 RESID 28 (K): H 8.746 8.746 8.691 0.055 RESID 29 (G): N 106.034 106.034 107.895 -1.861 RESID 29 (G): CA 47.042 47.042 46.894 0.148 RESID 29 (G): H 8.096 8.096 8.407 -0.311 RESID 30 (K): N 121.196 121.196 122.041 -0.845 RESID 30 (K): HA 4.237 4.237 4.149 0.088 RESID 30 (K): CA 57.342 57.342 58.284 -0.942 RESID 30 (K): CB 30.533 30.533 32.272 -1.739 RESID 30 (K): H 7.704 7.704 7.848 -0.144 RESID 31 (L): N 121.657 121.657 120.811 0.846 RESID 31 (L): HA 4.295 4.295 4.003 0.292 RESID 31 (L): CA 57.282 57.282 58.248 -0.966 RESID 31 (L): CB 42.192 42.192 42.144 0.048 RESID 31 (L): H 7.948 7.948 7.981 -0.033 RESID 32 (E): N 123.295 123.295 118.426 4.869 RESID 32 (E): HA 4.354 4.354 3.974 0.380 RESID 32 (E): CA 59.304 59.304 58.825 0.479 RESID 32 (E): CB 29.339 29.339 29.024 0.315 RESID 32 (E): H 8.714 8.714 8.096 0.618 RESID 33 (E): N 118.296 118.296 119.549 -1.253 RESID 33 (E): HA 3.986 3.986 4.097 -0.111 RESID 33 (E): CA 59.142 59.142 58.624 0.518 RESID 33 (E): CB 29.602 29.602 29.397 0.205 RESID 33 (E): H 7.470 7.470 7.915 -0.445 RESID 34 (S): N 112.266 112.266 114.268 -2.002 RESID 34 (S): CA 61.150 61.150 61.064 0.086 RESID 34 (S): CB 63.578 63.578 63.191 0.387 RESID 34 (S): H 8.054 8.054 7.749 0.305 RESID 35 (E): N 116.449 116.449 118.536 -2.087 RESID 35 (E): HA 4.367 4.367 4.379 -0.012 RESID 35 (E): CA 55.056 55.056 56.499 -1.443 RESID 35 (E): CB 30.544 30.544 30.441 0.103 RESID 35 (E): H 8.908 8.908 7.775 1.133 RESID 36 (G): N 108.168 108.168 108.777 -0.609 RESID 36 (G): CA 46.424 46.424 46.098 0.326 RESID 36 (G): H 7.930 7.930 8.032 -0.102 RESID 37 (I): N 120.326 120.326 117.410 2.916 RESID 37 (I): CA 56.730 56.730 57.568 -0.838 RESID 37 (I): CB 41.219 41.219 39.828 1.391 RESID 37 (I): H 6.446 6.446 7.336 -0.890 RESID 38 (P): HA 4.176 4.176 4.613 -0.437 RESID 38 (P): CA 63.018 63.018 62.552 0.466 RESID 38 (P): CB 32.159 32.159 32.738 -0.579 RESID 39 (G): N 111.710 111.710 109.139 2.571 RESID 39 (G): CA 47.606 47.606 46.827 0.779 RESID 39 (G): H 9.228 9.228 8.897 0.331 RESID 40 (N): N 114.967 114.967 114.133 0.834 RESID 40 (N): HA 4.512 4.512 4.688 -0.176 RESID 40 (N): CA 54.473 54.473 53.542 0.931 RESID 40 (N): CB 36.510 36.510 38.727 -2.216 RESID 40 (N): H 8.325 8.325 8.182 0.143 RESID 41 (M): N 118.446 118.446 118.581 -0.135 RESID 41 (M): HA 4.557 4.557 4.471 0.086 RESID 41 (M): CA 54.886 54.886 55.991 -1.105 RESID 41 (M): CB 32.632 32.632 34.082 -1.450 RESID 41 (M): H 8.247 8.247 7.869 0.378 RESID 42 (I): N 119.569 119.569 117.078 2.491 RESID 42 (I): HA 4.096 4.096 3.789 0.307 RESID 42 (I): CA 62.749 62.749 61.547 1.202 RESID 42 (I): CB 39.436 39.436 34.899 4.537 RESID 42 (I): H 7.422 7.422 7.896 -0.474 RESID 43 (R): N 127.179 127.179 121.793 5.386 RESID 43 (R): HA 4.580 4.580 4.564 0.016 RESID 43 (R): CA 53.962 53.962 54.821 -0.859 RESID 43 (R): CB 31.029 31.029 31.980 -0.951 RESID 43 (R): H 8.967 8.967 7.849 1.118 RESID 44 (L): N 122.639 122.639 121.440 1.199 RESID 44 (L): HA 5.407 5.407 5.085 0.322 RESID 44 (L): CA 52.695 52.695 53.158 -0.463 RESID 44 (L): CB 46.655 46.655 44.134 2.521 RESID 44 (L): H 8.603 8.603 8.439 0.164 RESID 45 (V): N 121.931 121.931 118.715 3.216 RESID 45 (V): HA 4.708 4.708 4.776 -0.068 RESID 45 (V): CA 60.583 60.583 61.110 -0.527 RESID 45 (V): CB 34.601 34.601 33.649 0.952 RESID 45 (V): H 8.960 8.960 8.198 0.762 RESID 46 (Y): N 126.384 126.384 128.785 -2.401 RESID 46 (Y): HA 5.089 5.089 4.811 0.278 RESID 46 (Y): CA 56.075 56.075 56.752 -0.677 RESID 46 (Y): CB 41.669 41.669 39.732 1.937 RESID 46 (Y): H 8.879 8.879 8.971 -0.092 RESID 47 (Q): N 127.041 127.041 127.795 -0.754 RESID 47 (Q): HA 3.656 3.656 4.064 -0.408 RESID 47 (Q): CA 56.274 56.274 56.508 -0.235 RESID 47 (Q): CB 25.441 25.441 27.290 -1.849 RESID 47 (Q): H 9.323 9.323 9.506 -0.183 RESID 48 (G): N 102.991 102.991 102.739 0.252 RESID 48 (G): CA 45.373 45.373 45.137 0.236 RESID 48 (G): H 8.358 8.358 8.639 -0.281 RESID 49 (K): N 121.595 121.595 120.948 0.647 RESID 49 (K): HA 4.617 4.617 4.669 -0.052 RESID 49 (K): CA 54.340 54.340 55.075 -0.736 RESID 49 (K): CB 34.201 34.201 34.781 -0.580 RESID 49 (K): H 7.819 7.819 7.979 -0.160 RESID 50 (Q): N 122.484 122.484 119.094 3.390 RESID 50 (Q): HA 4.585 4.585 4.666 -0.081 RESID 50 (Q): CA 55.778 55.778 54.751 1.027 RESID 50 (Q): CB 28.701 28.701 30.772 -2.071 RESID 50 (Q): H 8.757 8.757 8.366 0.391 RESID 51 (L): N 125.130 125.130 121.114 4.016 RESID 51 (L): HA 4.300 4.300 4.075 0.225 RESID 51 (L): CA 54.139 54.139 55.411 -1.272 RESID 51 (L): CB 42.225 42.225 41.370 0.855 RESID 51 (L): H 8.442 8.442 8.735 -0.293 RESID 52 (E): N 122.551 122.551 120.516 2.035 RESID 52 (E): HA 4.459 4.459 4.487 -0.028 RESID 52 (E): CA 56.110 56.110 56.252 -0.142 RESID 52 (E): CB 31.046 31.046 30.239 0.807 RESID 52 (E): H 8.125 8.125 8.534 -0.409 RESID 53 (D): N 122.235 122.235 121.346 0.889 RESID 53 (D): HA 4.145 4.145 4.327 -0.182 RESID 53 (D): CA 57.699 57.699 58.012 -0.313 RESID 53 (D): CB 41.011 41.011 40.913 0.098 RESID 53 (D): H 8.346 8.346 8.593 -0.247 RESID 54 (E): N 113.128 113.128 116.689 -3.561 RESID 54 (E): HA 4.315 4.315 4.136 0.179 RESID 54 (E): CA 57.336 57.336 58.212 -0.876 RESID 54 (E): CB 29.042 29.042 29.426 -0.384 RESID 54 (E): H 8.756 8.756 8.579 0.177 RESID 55 (K): N 119.869 119.869 119.373 0.496 RESID 55 (K): HA 4.251 4.251 4.403 -0.152 RESID 55 (K): CA 55.957 55.957 54.592 1.365 RESID 55 (K): CB 32.944 32.944 31.544 1.400 RESID 55 (K): H 7.677 7.677 7.721 -0.044 RESID 56 (R): N 117.724 117.724 120.221 -2.497 RESID 56 (R): HA 4.724 4.724 4.173 0.551 RESID 56 (R): CB 31.120 31.120 28.725 2.395 RESID 56 (R): H 8.797 8.797 7.671 1.126 RESID 57 (L): N 123.223 123.223 121.741 1.482 RESID 57 (L): HA 4.038 4.038 4.218 -0.180 RESID 57 (L): CA 59.424 59.424 57.389 2.035 RESID 57 (L): CB 40.398 40.398 41.711 -1.313 RESID 57 (L): H 8.728 8.728 8.418 0.310 RESID 58 (K): N 114.073 114.073 118.022 -3.949 RESID 58 (K): HA 4.409 4.409 4.025 0.384 RESID 58 (K): CA 57.834 57.834 59.092 -1.258 RESID 58 (K): CB 31.124 31.124 31.534 -0.410 RESID 58 (K): H 8.681 8.681 8.338 0.343 RESID 59 (D): N 120.640 120.640 118.666 1.974 RESID 59 (D): HA 4.419 4.419 4.553 -0.134 RESID 59 (D): CA 56.506 56.506 56.086 0.420 RESID 59 (D): CB 40.048 40.048 40.979 -0.931 RESID 59 (D): H 7.862 7.862 8.066 -0.204 RESID 60 (Y): N 117.775 117.775 121.050 -3.275 RESID 60 (Y): HA 4.616 4.616 4.300 0.316 RESID 60 (Y): CA 58.150 58.150 60.504 -2.354 RESID 60 (Y): CB 39.329 39.329 38.965 0.364 RESID 60 (Y): H 7.545 7.545 8.069 -0.524 RESID 61 (Q): N 117.450 117.450 116.443 1.007 RESID 61 (Q): HA 4.183 4.183 4.038 0.145 RESID 61 (Q): CA 56.617 56.617 56.988 -0.371 RESID 61 (Q): CB 26.578 26.578 28.482 -1.904 RESID 61 (Q): H 8.155 8.155 7.824 0.331 RESID 62 (M): N 120.193 120.193 117.722 2.471 RESID 62 (M): HA 4.470 4.470 4.400 0.070 RESID 62 (M): CA 55.767 55.767 56.011 -0.244 RESID 62 (M): CB 33.105 33.105 32.710 0.395 RESID 62 (M): H 7.997 7.997 7.378 0.619 RESID 63 (S): N 116.722 116.722 112.122 4.600 RESID 63 (S): HA 4.530 4.530 4.200 0.330 RESID 63 (S): CA 57.654 57.654 59.481 -1.827 RESID 63 (S): CB 64.803 64.803 62.391 2.412 RESID 63 (S): H 8.073 8.073 8.687 -0.614 RESID 64 (A): N 123.286 123.286 120.392 2.894 RESID 64 (A): HA 4.256 4.256 4.452 -0.196 RESID 64 (A): CA 53.566 53.566 52.022 1.544 RESID 64 (A): CB 18.242 18.242 19.497 -1.255 RESID 64 (A): H 8.492 8.492 8.031 0.461 RESID 65 (G): N 110.294 110.294 107.661 2.633 RESID 65 (G): CA 45.127 45.127 44.422 0.704 RESID 65 (G): H 8.907 8.907 8.128 0.779 RESID 66 (A): N 123.229 123.229 128.738 -5.509 RESID 66 (A): HA 4.288 4.288 4.162 0.126 RESID 66 (A): CA 52.876 52.876 52.270 0.606 RESID 66 (A): CB 19.826 19.826 19.435 0.391 RESID 66 (A): H 7.572 7.572 8.633 -1.061 RESID 67 (T): N 116.161 116.161 115.336 0.825 RESID 67 (T): HA 5.060 5.060 4.388 0.672 RESID 67 (T): CA 61.493 61.493 59.986 1.506 RESID 67 (T): CB 71.022 71.022 71.013 0.009 RESID 67 (T): H 8.253 8.253 8.609 -0.356 RESID 68 (F): N 124.518 124.518 126.022 -1.504 RESID 68 (F): HA 5.369 5.369 5.191 0.178 RESID 68 (F): CA 54.013 54.013 56.016 -2.003 RESID 68 (F): CB 40.893 40.893 41.434 -0.541 RESID 68 (F): H 8.989 8.989 8.347 0.642 RESID 69 (H): N 120.835 120.835 126.572 -5.737 RESID 69 (H): HA 5.146 5.146 4.711 0.435 RESID 69 (H): CA 56.131 56.131 54.556 1.575 RESID 69 (H): CB 31.584 31.584 32.083 -0.499 RESID 69 (H): H 9.300 9.300 8.826 0.474 RESID 70 (M): N 122.731 122.731 122.435 0.296 RESID 70 (M): HA 5.199 5.199 4.570 0.629 RESID 70 (M): CA 54.683 54.683 54.479 0.204 RESID 70 (M): CB 35.426 35.426 35.764 -0.338 RESID 70 (M): H 8.563 8.563 8.032 0.531 RESID 71 (V): N 128.801 128.801 125.387 3.414 RESID 71 (V): HA 4.277 4.277 4.405 -0.128 RESID 71 (V): CA 61.343 61.343 59.974 1.369 RESID 71 (V): CB 34.656 34.656 33.806 0.850 RESID 71 (V): H 9.118 9.118 8.495 0.623 RESID 72 (V): N 125.528 125.528 129.409 -3.881 RESID 72 (V): HA 4.618 4.618 4.192 0.426 RESID 72 (V): CA 61.485 61.485 61.885 -0.400 RESID 72 (V): CB 32.311 32.311 31.066 1.245 RESID 72 (V): H 8.544 8.544 8.457 0.087 RESID 73 (A): N 131.664 131.664 130.782 0.882 RESID 73 (A): HA 4.323 4.323 4.712 -0.389 RESID 73 (A): CA 51.746 51.746 51.686 0.060 RESID 73 (A): CB 19.445 19.445 18.757 0.688 RESID 73 (A): H 8.957 8.957 8.705 0.252 RESID 74 (L): N 120.722 120.722 122.717 -1.995 RESID 74 (L): HA 4.279 4.279 4.464 -0.185 RESID 74 (L): CA 55.191 55.191 55.319 -0.128 RESID 74 (L): CB 42.356 42.356 42.594 -0.238 RESID 74 (L): H 8.193 8.193 8.637 -0.444 RESID 75 (R): N 121.022 121.022 120.606 0.416 RESID 75 (R): HA 4.294 4.294 4.326 -0.032 RESID 75 (R): CA 55.604 55.604 55.886 -0.282 RESID 75 (R): CB 30.856 30.856 30.835 0.021 RESID 75 (R): H 8.207 8.207 8.131 0.076 RESID 76 (A): N 125.815 125.815 122.417 3.398 RESID 76 (A): HA 4.278 4.278 4.356 -0.078 RESID 76 (A): CA 52.478 52.478 51.608 0.870 RESID 76 (A): CB 18.813 18.813 19.819 -1.006 RESID 76 (A): H 8.471 8.471 8.227 0.244 RESID 77 (G): N 109.110 109.110 107.812 1.298 RESID 77 (G): CA 45.336 45.336 44.409 0.927 RESID 77 (G): H 8.506 8.506 8.150 0.356 N HA C CA CB H RESID 3 (L): 4.733 -0.162 ----- -0.214 -1.569 0.010 RESID 4 (K): -2.353 0.104 ----- -0.178 0.463 -0.096 RESID 5 (V): -0.878 -0.245 ----- 0.809 1.561 0.663 RESID 6 (K): 1.533 0.063 ----- 0.393 -0.843 0.427 RESID 7 (T): -1.596 0.062 ----- -0.034 0.916 0.420 RESID 8 (V): -2.391 -0.033 ----- 0.608 -0.373 0.146 RESID 9 (S): -0.547 0.031 ----- -0.499 0.209 -0.062 RESID 10 (N): -1.900 -0.174 ----- 0.312 -1.174 0.237 RESID 11 (K): 0.567 -0.256 ----- 1.311 -0.117 -0.311 RESID 12 (V): 0.231 0.145 ----- 0.129 -0.684 0.253 RESID 13 (I): 3.075 -0.219 ----- 0.870 0.282 0.726 RESID 14 (Q): -3.560 0.303 ----- -0.295 -0.065 0.237 RESID 15 (I): 3.079 -0.113 ----- 0.291 -1.700 0.881 RESID 16 (T): 0.645 0.379 ----- -0.160 1.183 0.505 RESID 17 (S): -6.243 -0.182 ----- -0.636 0.771 -0.894 RESID 18 (L): -2.696 0.015 ----- 0.014 -3.027 0.918 RESID 19 (T): -1.908 0.483 ----- -1.168 1.746 1.016 RESID 20 (D): 0.669 -0.321 ----- 2.068 -1.583 0.315 RESID 21 (D): -3.051 0.067 ----- -2.159 0.133 -0.576 RESID 22 (N): 3.739 0.064 ----- 1.614 0.335 -0.647 RESID 23 (T): -5.911 1.363 ----- -6.254 4.750 1.014 RESID 24 (I): -2.226 -0.130 ----- -3.791 -4.441 0.380 RESID 25 (A): 1.118 -0.283 ----- 0.643 0.109 1.238 RESID 26 (E): 1.157 -0.089 ----- 0.228 -0.539 -0.560 RESID 27 (L): 3.744 0.008 ----- 0.892 -2.023 0.197 RESID 28 (K): 1.074 -0.323 ----- 1.865 0.049 0.055 RESID 29 (G): -1.861 ----- ----- 0.148 ----- -0.311 RESID 30 (K): -0.845 0.088 ----- -0.942 -1.739 -0.144 RESID 31 (L): 0.846 0.292 ----- -0.966 0.048 -0.033 RESID 32 (E): 4.869 0.380 ----- 0.479 0.315 0.618 RESID 33 (E): -1.253 -0.111 ----- 0.518 0.205 -0.445 RESID 34 (S): -2.002 ----- ----- 0.086 0.387 0.305 RESID 35 (E): -2.087 -0.012 ----- -1.443 0.103 1.133 RESID 36 (G): -0.609 ----- ----- 0.326 ----- -0.102 RESID 37 (I): 2.916 ----- ----- -0.838 1.391 -0.890 RESID 38 (P): ----- -0.437 ----- 0.466 -0.579 ----- RESID 39 (G): 2.571 ----- ----- 0.779 ----- 0.331 RESID 40 (N): 0.834 -0.176 ----- 0.931 -2.216 0.143 RESID 41 (M): -0.135 0.086 ----- -1.105 -1.450 0.378 RESID 42 (I): 2.491 0.307 ----- 1.202 4.537 -0.474 RESID 43 (R): 5.386 0.016 ----- -0.859 -0.951 1.118 RESID 44 (L): 1.199 0.322 ----- -0.463 2.521 0.164 RESID 45 (V): 3.216 -0.068 ----- -0.527 0.952 0.762 RESID 46 (Y): -2.401 0.278 ----- -0.677 1.937 -0.092 RESID 47 (Q): -0.754 -0.408 ----- -0.235 -1.849 -0.183 RESID 48 (G): 0.252 ----- ----- 0.236 ----- -0.281 RESID 49 (K): 0.647 -0.052 ----- -0.736 -0.580 -0.160 RESID 50 (Q): 3.390 -0.081 ----- 1.027 -2.071 0.391 RESID 51 (L): 4.016 0.225 ----- -1.272 0.855 -0.293 RESID 52 (E): 2.035 -0.028 ----- -0.142 0.807 -0.409 RESID 53 (D): 0.889 -0.182 ----- -0.313 0.098 -0.247 RESID 54 (E): -3.561 0.179 ----- -0.876 -0.384 0.177 RESID 55 (K): 0.496 -0.152 ----- 1.365 1.400 -0.044 RESID 56 (R): -2.497 0.551 ----- ----- 2.395 1.126 RESID 57 (L): 1.482 -0.180 ----- 2.035 -1.313 0.310 RESID 58 (K): -3.949 0.384 ----- -1.258 -0.410 0.343 RESID 59 (D): 1.974 -0.134 ----- 0.420 -0.931 -0.204 RESID 60 (Y): -3.275 0.316 ----- -2.354 0.364 -0.524 RESID 61 (Q): 1.007 0.145 ----- -0.371 -1.904 0.331 RESID 62 (M): 2.471 0.070 ----- -0.244 0.395 0.619 RESID 63 (S): 4.600 0.330 ----- -1.827 2.412 -0.614 RESID 64 (A): 2.894 -0.196 ----- 1.544 -1.255 0.461 RESID 65 (G): 2.633 ----- ----- 0.704 ----- 0.779 RESID 66 (A): -5.509 0.126 ----- 0.606 0.391 -1.061 RESID 67 (T): 0.825 0.672 ----- 1.506 0.009 -0.356 RESID 68 (F): -1.504 0.178 ----- -2.003 -0.541 0.642 RESID 69 (H): -5.737 0.435 ----- 1.575 -0.499 0.474 RESID 70 (M): 0.296 0.629 ----- 0.204 -0.338 0.531 RESID 71 (V): 3.414 -0.128 ----- 1.369 0.850 0.623 RESID 72 (V): -3.881 0.426 ----- -0.400 1.245 0.087 RESID 73 (A): 0.882 -0.389 ----- 0.060 0.688 0.252 RESID 74 (L): -1.995 -0.185 ----- -0.128 -0.238 -0.444 RESID 75 (R): 0.416 -0.032 ----- -0.282 0.021 0.076 RESID 76 (A): 3.398 -0.078 ----- 0.870 -1.006 0.244 RESID 77 (G): 1.298 ----- ----- 0.927 ----- 0.356 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 75 Average Difference: -0.176 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 79 Average Difference: -0.046 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 75 Average Difference: 0.038 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 70 Average Difference: 0.050 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 75 Average Difference: -0.166 +/- 0.518 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.101 4.041 RESID 2 (L): HA 4.474 4.474 5.156 -0.682 RESID 2 (L): CA 55.275 55.275 53.816 1.459 RESID 2 (L): CB 41.902 41.902 43.521 -1.619 RESID 2 (L): H 8.251 8.251 7.714 0.537 RESID 3 (L): N 126.326 126.326 121.227 5.099 RESID 3 (L): HA 4.796 4.796 4.936 -0.140 RESID 3 (L): CA 53.043 53.043 53.256 -0.213 RESID 3 (L): CB 44.508 44.508 46.108 -1.600 RESID 3 (L): H 8.307 8.307 8.262 0.045 RESID 4 (K): N 121.349 121.349 123.827 -2.478 RESID 4 (K): HA 5.080 5.080 4.931 0.149 RESID 4 (K): CA 54.632 54.632 54.582 0.050 RESID 4 (K): CB 34.425 34.425 34.117 0.308 RESID 4 (K): H 8.428 8.428 8.502 -0.074 RESID 5 (V): N 122.408 122.408 123.157 -0.749 RESID 5 (V): HA 4.688 4.688 4.847 -0.159 RESID 5 (V): CA 60.326 60.326 58.958 1.368 RESID 5 (V): CB 33.830 33.830 32.237 1.593 RESID 5 (V): H 9.088 9.088 8.488 0.600 RESID 6 (K): N 127.778 127.778 125.598 2.180 RESID 6 (K): HA 5.352 5.352 5.217 0.135 RESID 6 (K): CA 54.675 54.675 54.182 0.493 RESID 6 (K): CB 34.184 34.184 35.103 -0.919 RESID 6 (K): H 9.029 9.029 8.625 0.404 RESID 7 (T): N 116.723 116.723 117.937 -1.214 RESID 7 (T): HA 4.860 4.860 4.752 0.108 RESID 7 (T): CA 60.392 60.392 61.124 -0.732 RESID 7 (T): CB 71.189 71.189 70.405 0.784 RESID 7 (T): H 8.790 8.790 8.324 0.466 RESID 8 (V): N 119.340 119.340 120.622 -1.282 RESID 8 (V): HA 4.103 4.103 4.041 0.062 RESID 8 (V): CA 64.712 64.712 64.013 0.699 RESID 8 (V): CB 31.160 31.160 31.734 -0.574 RESID 8 (V): H 8.872 8.872 8.423 0.449 RESID 9 (S): N 114.630 114.630 113.663 0.967 RESID 9 (S): HA 4.513 4.513 4.559 -0.046 RESID 9 (S): CA 57.913 57.913 58.382 -0.469 RESID 9 (S): CB 63.243 63.243 63.165 0.078 RESID 9 (S): H 7.859 7.859 8.107 -0.248 RESID 10 (N): N 115.509 115.509 118.029 -2.520 RESID 10 (N): HA 4.192 4.192 4.479 -0.287 RESID 10 (N): CA 54.961 54.961 54.633 0.328 RESID 10 (N): CB 36.295 36.295 37.213 -0.918 RESID 10 (N): H 8.229 8.229 7.957 0.272 RESID 11 (K): N 120.345 120.345 119.730 0.615 RESID 11 (K): HA 4.255 4.255 4.471 -0.216 RESID 11 (K): CA 56.347 56.347 55.096 1.251 RESID 11 (K): CB 32.936 32.936 32.961 -0.025 RESID 11 (K): H 7.315 7.315 7.586 -0.271 RESID 12 (V): N 125.270 125.270 124.869 0.401 RESID 12 (V): HA 4.637 4.637 4.673 -0.036 RESID 12 (V): CA 61.749 61.749 61.485 0.264 RESID 12 (V): CB 32.192 32.192 32.612 -0.420 RESID 12 (V): H 8.576 8.576 8.278 0.298 RESID 13 (I): N 130.928 130.928 127.909 3.019 RESID 13 (I): HA 4.153 4.153 4.433 -0.280 RESID 13 (I): CA 60.445 60.445 59.483 0.962 RESID 13 (I): CB 40.195 40.195 39.809 0.385 RESID 13 (I): H 9.486 9.486 8.981 0.505 RESID 14 (Q): N 124.762 124.762 126.975 -2.213 RESID 14 (Q): HA 5.062 5.062 4.865 0.197 RESID 14 (Q): CA 54.795 54.795 54.864 -0.069 RESID 14 (Q): CB 29.601 29.601 29.438 0.163 RESID 14 (Q): H 8.803 8.803 8.480 0.323 RESID 15 (I): N 126.010 126.010 121.172 4.838 RESID 15 (I): HA 4.513 4.513 4.618 -0.105 RESID 15 (I): CA 59.639 59.639 59.698 -0.059 RESID 15 (I): CB 39.171 39.171 40.667 -1.496 RESID 15 (I): H 9.076 9.076 8.144 0.932 RESID 16 (T): N 118.074 118.074 117.786 0.288 RESID 16 (T): HA 4.904 4.904 4.567 0.337 RESID 16 (T): CA 61.462 61.462 61.490 -0.028 RESID 16 (T): CB 69.657 69.657 68.449 1.208 RESID 16 (T): H 9.047 9.047 8.407 0.640 RESID 17 (S): N 113.130 113.130 120.110 -6.980 RESID 17 (S): HA 4.440 4.440 4.556 -0.116 RESID 17 (S): CA 58.002 58.002 58.774 -0.772 RESID 17 (S): CB 64.268 64.268 63.793 0.475 RESID 17 (S): H 7.330 7.330 7.996 -0.666 RESID 18 (L): N 123.241 123.241 125.086 -1.845 RESID 18 (L): HA 4.739 4.739 4.738 0.001 RESID 18 (L): CA 53.858 53.858 54.175 -0.317 RESID 18 (L): CB 42.490 42.490 44.501 -2.011 RESID 18 (L): H 8.728 8.728 8.140 0.588 RESID 19 (T): N 111.915 111.915 114.348 -2.433 RESID 19 (T): HA 4.816 4.816 4.289 0.527 RESID 19 (T): CA 59.575 59.575 61.511 -1.935 RESID 19 (T): CB 72.043 72.043 70.365 1.677 RESID 19 (T): H 9.363 9.363 8.412 0.951 RESID 20 (D): N 117.183 117.183 116.764 0.419 RESID 20 (D): HA 4.333 4.333 4.689 -0.356 RESID 20 (D): CA 55.729 55.729 54.330 1.399 RESID 20 (D): CB 39.382 39.382 41.226 -1.844 RESID 20 (D): H 8.785 8.785 8.448 0.337 RESID 21 (D): N 116.327 116.327 119.352 -3.025 RESID 21 (D): HA 4.674 4.674 4.649 0.025 RESID 21 (D): CA 54.770 54.770 56.245 -1.475 RESID 21 (D): CB 42.294 42.294 42.201 0.093 RESID 21 (D): H 7.775 7.775 8.439 -0.664 RESID 22 (N): N 117.269 117.269 114.184 3.085 RESID 22 (N): HA 4.892 4.892 4.832 0.060 RESID 22 (N): CA 55.810 55.810 54.255 1.555 RESID 22 (N): CB 41.101 41.101 40.958 0.143 RESID 22 (N): H 7.829 7.829 8.560 -0.731 RESID 23 (T): N 108.639 108.639 114.151 -5.512 RESID 23 (T): HA 5.206 5.206 3.864 1.342 RESID 23 (T): CA 59.830 59.830 65.988 -6.158 RESID 23 (T): CB 72.396 72.396 67.647 4.749 RESID 23 (T): H 9.145 9.145 8.140 1.005 RESID 24 (I): N 120.336 120.336 122.457 -2.121 RESID 24 (I): HA 3.686 3.686 3.858 -0.172 RESID 24 (I): CA 61.580 61.580 65.088 -3.509 RESID 24 (I): CB 33.344 33.344 37.774 -4.430 RESID 24 (I): H 8.477 8.477 8.131 0.346 RESID 25 (A): N 123.489 123.489 122.645 0.844 RESID 25 (A): HA 3.871 3.871 4.071 -0.200 RESID 25 (A): CA 55.956 55.956 55.316 0.640 RESID 25 (A): CB 18.160 18.160 17.933 0.227 RESID 25 (A): H 8.951 8.951 7.712 1.239 RESID 26 (E): N 120.101 120.101 118.934 1.167 RESID 26 (E): HA 4.015 4.015 4.101 -0.086 RESID 26 (E): CA 59.351 59.351 59.171 0.180 RESID 26 (E): CB 28.722 28.722 29.253 -0.531 RESID 26 (E): H 7.988 7.988 8.569 -0.581 RESID 27 (L): N 124.025 124.025 120.234 3.791 RESID 27 (L): HA 4.033 4.033 4.022 0.011 RESID 27 (L): CA 58.662 58.662 57.728 0.934 RESID 27 (L): CB 40.157 40.157 42.178 -2.021 RESID 27 (L): H 8.083 8.083 7.639 0.444 RESID 28 (K): N 119.471 119.471 118.491 0.980 RESID 28 (K): HA 3.799 3.799 4.128 -0.329 RESID 28 (K): CA 61.510 61.510 59.600 1.910 RESID 28 (K): CB 31.848 31.848 31.665 0.183 RESID 28 (K): H 8.746 8.746 8.625 0.121 RESID 29 (G): N 106.034 106.034 107.899 -1.865 RESID 29 (G): CA 47.042 47.042 46.861 0.181 RESID 29 (G): H 8.096 8.096 8.406 -0.310 RESID 30 (K): N 121.196 121.196 122.073 -0.877 RESID 30 (K): HA 4.237 4.237 4.129 0.108 RESID 30 (K): CA 57.342 57.342 58.719 -1.377 RESID 30 (K): CB 30.533 30.533 32.371 -1.838 RESID 30 (K): H 7.704 7.704 7.834 -0.130 RESID 31 (L): N 121.657 121.657 120.730 0.927 RESID 31 (L): HA 4.295 4.295 4.009 0.286 RESID 31 (L): CA 57.282 57.282 58.062 -0.780 RESID 31 (L): CB 42.192 42.192 42.095 0.097 RESID 31 (L): H 7.948 7.948 7.933 0.015 RESID 32 (E): N 123.295 123.295 118.476 4.819 RESID 32 (E): HA 4.354 4.354 3.978 0.377 RESID 32 (E): CA 59.304 59.304 58.828 0.476 RESID 32 (E): CB 29.339 29.339 29.019 0.320 RESID 32 (E): H 8.714 8.714 8.088 0.626 RESID 33 (E): N 118.296 118.296 119.788 -1.492 RESID 33 (E): HA 3.986 3.986 4.095 -0.109 RESID 33 (E): CA 59.142 59.142 58.767 0.375 RESID 33 (E): CB 29.602 29.602 29.445 0.157 RESID 33 (E): H 7.470 7.470 7.971 -0.501 RESID 34 (S): N 112.266 112.266 114.320 -2.054 RESID 34 (S): CA 61.150 61.150 60.988 0.162 RESID 34 (S): CB 63.578 63.578 63.233 0.345 RESID 34 (S): H 8.054 8.054 7.750 0.304 RESID 35 (E): N 116.449 116.449 118.515 -2.066 RESID 35 (E): HA 4.367 4.367 4.370 -0.003 RESID 35 (E): CA 55.056 55.056 56.530 -1.474 RESID 35 (E): CB 30.544 30.544 30.347 0.197 RESID 35 (E): H 8.908 8.908 7.772 1.136 RESID 36 (G): N 108.168 108.168 108.790 -0.622 RESID 36 (G): CA 46.424 46.424 46.089 0.335 RESID 36 (G): H 7.930 7.930 8.024 -0.094 RESID 37 (I): N 120.326 120.326 116.878 3.448 RESID 37 (I): CA 56.730 56.730 57.556 -0.827 RESID 37 (I): CB 41.219 41.219 39.337 1.882 RESID 37 (I): H 6.446 6.446 7.263 -0.817 RESID 38 (P): HA 4.176 4.176 4.615 -0.439 RESID 38 (P): CA 63.018 63.018 62.563 0.455 RESID 38 (P): CB 32.159 32.159 32.701 -0.542 RESID 39 (G): N 111.710 111.710 110.363 1.347 RESID 39 (G): CA 47.606 47.606 46.814 0.792 RESID 39 (G): H 9.228 9.228 8.775 0.453 RESID 40 (N): N 114.967 114.967 114.906 0.061 RESID 40 (N): HA 4.512 4.512 4.653 -0.141 RESID 40 (N): CA 54.473 54.473 53.235 1.238 RESID 40 (N): CB 36.510 36.510 38.280 -1.770 RESID 40 (N): H 8.325 8.325 7.960 0.365 RESID 41 (M): N 118.446 118.446 119.395 -0.949 RESID 41 (M): HA 4.557 4.557 4.477 0.080 RESID 41 (M): CA 54.886 54.886 56.554 -1.668 RESID 41 (M): CB 32.632 32.632 33.759 -1.127 RESID 41 (M): H 8.247 8.247 7.880 0.367 RESID 42 (I): N 119.569 119.569 117.163 2.406 RESID 42 (I): HA 4.096 4.096 3.802 0.294 RESID 42 (I): CA 62.749 62.749 61.751 0.998 RESID 42 (I): CB 39.436 39.436 34.927 4.509 RESID 42 (I): H 7.422 7.422 7.871 -0.449 RESID 43 (R): N 127.179 127.179 121.443 5.736 RESID 43 (R): HA 4.580 4.580 4.567 0.013 RESID 43 (R): CA 53.962 53.962 54.441 -0.479 RESID 43 (R): CB 31.029 31.029 32.581 -1.552 RESID 43 (R): H 8.967 8.967 8.005 0.962 RESID 44 (L): N 122.639 122.639 121.619 1.020 RESID 44 (L): HA 5.407 5.407 5.081 0.326 RESID 44 (L): CA 52.695 52.695 53.270 -0.575 RESID 44 (L): CB 46.655 46.655 43.564 3.091 RESID 44 (L): H 8.603 8.603 8.442 0.161 RESID 45 (V): N 121.931 121.931 118.588 3.343 RESID 45 (V): HA 4.708 4.708 4.852 -0.144 RESID 45 (V): CA 60.583 60.583 60.394 0.189 RESID 45 (V): CB 34.601 34.601 32.514 2.087 RESID 45 (V): H 8.960 8.960 8.601 0.359 RESID 46 (Y): N 126.384 126.384 128.254 -1.870 RESID 46 (Y): HA 5.089 5.089 4.781 0.308 RESID 46 (Y): CA 56.075 56.075 56.135 -0.060 RESID 46 (Y): CB 41.669 41.669 39.828 1.841 RESID 46 (Y): H 8.879 8.879 8.863 0.016 RESID 47 (Q): N 127.041 127.041 128.184 -1.143 RESID 47 (Q): HA 3.656 3.656 4.009 -0.353 RESID 47 (Q): CA 56.274 56.274 56.691 -0.417 RESID 47 (Q): CB 25.441 25.441 27.508 -2.067 RESID 47 (Q): H 9.323 9.323 9.467 -0.144 RESID 48 (G): N 102.991 102.991 102.356 0.635 RESID 48 (G): CA 45.373 45.373 45.212 0.161 RESID 48 (G): H 8.358 8.358 8.609 -0.251 RESID 49 (K): N 121.595 121.595 120.976 0.619 RESID 49 (K): HA 4.617 4.617 4.645 -0.028 RESID 49 (K): CA 54.340 54.340 55.232 -0.892 RESID 49 (K): CB 34.201 34.201 34.634 -0.433 RESID 49 (K): H 7.819 7.819 7.987 -0.168 RESID 50 (Q): N 122.484 122.484 119.448 3.036 RESID 50 (Q): HA 4.585 4.585 4.767 -0.182 RESID 50 (Q): CA 55.778 55.778 54.661 1.117 RESID 50 (Q): CB 28.701 28.701 30.846 -2.145 RESID 50 (Q): H 8.757 8.757 8.465 0.292 RESID 51 (L): N 125.130 125.130 120.105 5.025 RESID 51 (L): HA 4.300 4.300 3.980 0.320 RESID 51 (L): CA 54.139 54.139 55.146 -1.007 RESID 51 (L): CB 42.225 42.225 41.339 0.886 RESID 51 (L): H 8.442 8.442 8.845 -0.403 RESID 52 (E): N 122.551 122.551 120.727 1.824 RESID 52 (E): HA 4.459 4.459 4.466 -0.007 RESID 52 (E): CA 56.110 56.110 56.810 -0.700 RESID 52 (E): CB 31.046 31.046 30.304 0.742 RESID 52 (E): H 8.125 8.125 8.725 -0.600 RESID 53 (D): N 122.235 122.235 122.084 0.151 RESID 53 (D): HA 4.145 4.145 4.358 -0.213 RESID 53 (D): CA 57.699 57.699 57.910 -0.211 RESID 53 (D): CB 41.011 41.011 40.773 0.238 RESID 53 (D): H 8.346 8.346 8.753 -0.407 RESID 54 (E): N 113.128 113.128 117.338 -4.210 RESID 54 (E): HA 4.315 4.315 4.110 0.205 RESID 54 (E): CA 57.336 57.336 58.195 -0.859 RESID 54 (E): CB 29.042 29.042 29.589 -0.547 RESID 54 (E): H 8.756 8.756 8.494 0.262 RESID 55 (K): N 119.869 119.869 119.190 0.679 RESID 55 (K): HA 4.251 4.251 4.383 -0.132 RESID 55 (K): CA 55.957 55.957 54.684 1.273 RESID 55 (K): CB 32.944 32.944 31.364 1.580 RESID 55 (K): H 7.677 7.677 7.746 -0.069 RESID 56 (R): N 117.724 117.724 120.187 -2.463 RESID 56 (R): HA 4.724 4.724 4.174 0.550 RESID 56 (R): CB 31.120 31.120 28.735 2.385 RESID 56 (R): H 8.797 8.797 7.668 1.129 RESID 57 (L): N 123.223 123.223 121.769 1.454 RESID 57 (L): HA 4.038 4.038 4.220 -0.182 RESID 57 (L): CA 59.424 59.424 57.420 2.004 RESID 57 (L): CB 40.398 40.398 41.710 -1.312 RESID 57 (L): H 8.728 8.728 8.422 0.306 RESID 58 (K): N 114.073 114.073 118.494 -4.421 RESID 58 (K): HA 4.409 4.409 3.992 0.417 RESID 58 (K): CA 57.834 57.834 59.117 -1.284 RESID 58 (K): CB 31.124 31.124 31.590 -0.466 RESID 58 (K): H 8.681 8.681 8.263 0.418 RESID 59 (D): N 120.640 120.640 118.896 1.744 RESID 59 (D): HA 4.419 4.419 4.526 -0.107 RESID 59 (D): CA 56.506 56.506 55.771 0.735 RESID 59 (D): CB 40.048 40.048 40.908 -0.860 RESID 59 (D): H 7.862 7.862 8.113 -0.251 RESID 60 (Y): N 117.775 117.775 119.547 -1.772 RESID 60 (Y): HA 4.616 4.616 4.264 0.352 RESID 60 (Y): CA 58.150 58.150 60.353 -2.204 RESID 60 (Y): CB 39.329 39.329 38.889 0.440 RESID 60 (Y): H 7.545 7.545 7.986 -0.441 RESID 61 (Q): N 117.450 117.450 116.490 0.960 RESID 61 (Q): HA 4.183 4.183 4.027 0.156 RESID 61 (Q): CA 56.617 56.617 56.772 -0.155 RESID 61 (Q): CB 26.578 26.578 28.253 -1.675 RESID 61 (Q): H 8.155 8.155 7.846 0.309 RESID 62 (M): N 120.193 120.193 117.917 2.276 RESID 62 (M): HA 4.470 4.470 4.406 0.064 RESID 62 (M): CA 55.767 55.767 55.756 0.011 RESID 62 (M): CB 33.105 33.105 32.519 0.586 RESID 62 (M): H 7.997 7.997 7.390 0.607 RESID 63 (S): N 116.722 116.722 112.260 4.462 RESID 63 (S): HA 4.530 4.530 4.218 0.312 RESID 63 (S): CA 57.654 57.654 59.536 -1.882 RESID 63 (S): CB 64.803 64.803 62.336 2.467 RESID 63 (S): H 8.073 8.073 8.656 -0.583 RESID 64 (A): N 123.286 123.286 120.572 2.714 RESID 64 (A): HA 4.256 4.256 4.466 -0.210 RESID 64 (A): CA 53.566 53.566 52.008 1.558 RESID 64 (A): CB 18.242 18.242 19.304 -1.062 RESID 64 (A): H 8.492 8.492 8.048 0.444 RESID 65 (G): N 110.294 110.294 108.134 2.160 RESID 65 (G): CA 45.127 45.127 44.711 0.416 RESID 65 (G): H 8.907 8.907 8.019 0.888 RESID 66 (A): N 123.229 123.229 128.333 -5.104 RESID 66 (A): HA 4.288 4.288 4.220 0.068 RESID 66 (A): CA 52.876 52.876 52.205 0.672 RESID 66 (A): CB 19.826 19.826 19.429 0.397 RESID 66 (A): H 7.572 7.572 8.630 -1.058 RESID 67 (T): N 116.161 116.161 115.296 0.865 RESID 67 (T): HA 5.060 5.060 4.391 0.669 RESID 67 (T): CA 61.493 61.493 60.158 1.335 RESID 67 (T): CB 71.022 71.022 71.105 -0.083 RESID 67 (T): H 8.253 8.253 8.672 -0.419 RESID 68 (F): N 124.518 124.518 126.411 -1.893 RESID 68 (F): HA 5.369 5.369 5.169 0.200 RESID 68 (F): CA 54.013 54.013 56.071 -2.058 RESID 68 (F): CB 40.893 40.893 41.728 -0.835 RESID 68 (F): H 8.989 8.989 8.344 0.645 RESID 69 (H): N 120.835 120.835 127.095 -6.260 RESID 69 (H): HA 5.146 5.146 4.813 0.333 RESID 69 (H): CA 56.131 56.131 55.013 1.118 RESID 69 (H): CB 31.584 31.584 31.225 0.359 RESID 69 (H): H 9.300 9.300 8.697 0.603 RESID 70 (M): N 122.731 122.731 122.363 0.368 RESID 70 (M): HA 5.199 5.199 4.656 0.543 RESID 70 (M): CA 54.683 54.683 54.835 -0.152 RESID 70 (M): CB 35.426 35.426 35.623 -0.197 RESID 70 (M): H 8.563 8.563 8.346 0.217 RESID 71 (V): N 128.801 128.801 127.108 1.693 RESID 71 (V): HA 4.277 4.277 4.285 -0.008 RESID 71 (V): CA 61.343 61.343 61.336 0.007 RESID 71 (V): CB 34.656 34.656 33.603 1.053 RESID 71 (V): H 9.118 9.118 8.405 0.713 RESID 72 (V): N 125.528 125.528 128.280 -2.752 RESID 72 (V): HA 4.618 4.618 4.304 0.314 RESID 72 (V): CA 61.485 61.485 60.859 0.626 RESID 72 (V): CB 32.311 32.311 32.202 0.109 RESID 72 (V): H 8.544 8.544 8.282 0.262 RESID 73 (A): N 131.664 131.664 131.916 -0.252 RESID 73 (A): HA 4.323 4.323 4.538 -0.215 RESID 73 (A): CA 51.746 51.746 51.345 0.401 RESID 73 (A): CB 19.445 19.445 18.762 0.683 RESID 73 (A): H 8.957 8.957 8.349 0.608 RESID 74 (L): N 120.722 120.722 119.120 1.602 RESID 74 (L): HA 4.279 4.279 4.087 0.192 RESID 74 (L): CA 55.191 55.191 56.504 -1.313 RESID 74 (L): CB 42.356 42.356 41.036 1.320 RESID 74 (L): H 8.193 8.193 8.608 -0.415 RESID 75 (R): N 121.022 121.022 122.553 -1.531 RESID 75 (R): HA 4.294 4.294 5.082 -0.788 RESID 75 (R): CA 55.604 55.604 56.256 -0.652 RESID 75 (R): CB 30.856 30.856 31.579 -0.723 RESID 75 (R): H 8.207 8.207 8.115 0.092 RESID 76 (A): N 125.815 125.815 121.928 3.887 RESID 76 (A): HA 4.278 4.278 4.593 -0.315 RESID 76 (A): CA 52.478 52.478 53.026 -0.548 RESID 76 (A): CB 18.813 18.813 19.935 -1.122 RESID 76 (A): H 8.471 8.471 8.693 -0.222 RESID 77 (G): N 109.110 109.110 107.760 1.350 RESID 77 (G): CA 45.336 45.336 44.904 0.432 RESID 77 (G): H 8.506 8.506 8.477 0.029 N HA C CA CB H RESID 3 (L): 5.099 -0.140 ----- -0.213 -1.600 0.045 RESID 4 (K): -2.478 0.149 ----- 0.050 0.308 -0.074 RESID 5 (V): -0.749 -0.159 ----- 1.368 1.593 0.600 RESID 6 (K): 2.180 0.135 ----- 0.493 -0.919 0.404 RESID 7 (T): -1.214 0.108 ----- -0.732 0.784 0.466 RESID 8 (V): -1.282 0.062 ----- 0.699 -0.574 0.449 RESID 9 (S): 0.967 -0.046 ----- -0.469 0.078 -0.248 RESID 10 (N): -2.520 -0.287 ----- 0.328 -0.918 0.272 RESID 11 (K): 0.615 -0.216 ----- 1.251 -0.025 -0.271 RESID 12 (V): 0.401 -0.036 ----- 0.264 -0.420 0.298 RESID 13 (I): 3.019 -0.280 ----- 0.962 0.385 0.505 RESID 14 (Q): -2.213 0.197 ----- -0.069 0.163 0.323 RESID 15 (I): 4.838 -0.105 ----- -0.059 -1.496 0.932 RESID 16 (T): 0.288 0.337 ----- -0.028 1.208 0.640 RESID 17 (S): -6.980 -0.116 ----- -0.772 0.475 -0.666 RESID 18 (L): -1.845 0.001 ----- -0.317 -2.011 0.588 RESID 19 (T): -2.433 0.527 ----- -1.935 1.677 0.951 RESID 20 (D): 0.419 -0.356 ----- 1.399 -1.844 0.337 RESID 21 (D): -3.025 0.025 ----- -1.475 0.093 -0.664 RESID 22 (N): 3.085 0.060 ----- 1.555 0.143 -0.731 RESID 23 (T): -5.512 1.342 ----- -6.158 4.749 1.005 RESID 24 (I): -2.121 -0.172 ----- -3.509 -4.430 0.346 RESID 25 (A): 0.844 -0.200 ----- 0.640 0.227 1.239 RESID 26 (E): 1.167 -0.086 ----- 0.180 -0.531 -0.581 RESID 27 (L): 3.791 0.011 ----- 0.934 -2.021 0.444 RESID 28 (K): 0.980 -0.329 ----- 1.910 0.183 0.121 RESID 29 (G): -1.865 ----- ----- 0.181 ----- -0.310 RESID 30 (K): -0.877 0.108 ----- -1.377 -1.838 -0.130 RESID 31 (L): 0.927 0.286 ----- -0.780 0.097 0.015 RESID 32 (E): 4.819 0.377 ----- 0.476 0.320 0.626 RESID 33 (E): -1.492 -0.109 ----- 0.375 0.157 -0.501 RESID 34 (S): -2.054 ----- ----- 0.162 0.345 0.304 RESID 35 (E): -2.066 -0.003 ----- -1.474 0.197 1.136 RESID 36 (G): -0.622 ----- ----- 0.335 ----- -0.094 RESID 37 (I): 3.448 ----- ----- -0.827 1.882 -0.817 RESID 38 (P): ----- -0.439 ----- 0.455 -0.542 ----- RESID 39 (G): 1.347 ----- ----- 0.792 ----- 0.453 RESID 40 (N): 0.061 -0.141 ----- 1.238 -1.770 0.365 RESID 41 (M): -0.949 0.080 ----- -1.668 -1.127 0.367 RESID 42 (I): 2.406 0.294 ----- 0.998 4.509 -0.449 RESID 43 (R): 5.736 0.013 ----- -0.479 -1.552 0.962 RESID 44 (L): 1.020 0.326 ----- -0.575 3.091 0.161 RESID 45 (V): 3.343 -0.144 ----- 0.189 2.087 0.359 RESID 46 (Y): -1.870 0.308 ----- -0.060 1.841 0.016 RESID 47 (Q): -1.143 -0.353 ----- -0.417 -2.067 -0.144 RESID 48 (G): 0.635 ----- ----- 0.161 ----- -0.251 RESID 49 (K): 0.619 -0.028 ----- -0.892 -0.433 -0.168 RESID 50 (Q): 3.036 -0.182 ----- 1.117 -2.145 0.292 RESID 51 (L): 5.025 0.320 ----- -1.007 0.886 -0.403 RESID 52 (E): 1.824 -0.007 ----- -0.700 0.742 -0.600 RESID 53 (D): 0.151 -0.213 ----- -0.211 0.238 -0.407 RESID 54 (E): -4.210 0.205 ----- -0.859 -0.547 0.262 RESID 55 (K): 0.679 -0.132 ----- 1.273 1.580 -0.069 RESID 56 (R): -2.463 0.550 ----- ----- 2.385 1.129 RESID 57 (L): 1.454 -0.182 ----- 2.004 -1.312 0.306 RESID 58 (K): -4.421 0.417 ----- -1.284 -0.466 0.418 RESID 59 (D): 1.744 -0.107 ----- 0.735 -0.860 -0.251 RESID 60 (Y): -1.772 0.352 ----- -2.204 0.440 -0.441 RESID 61 (Q): 0.960 0.156 ----- -0.155 -1.675 0.309 RESID 62 (M): 2.276 0.064 ----- 0.011 0.586 0.607 RESID 63 (S): 4.462 0.312 ----- -1.882 2.467 -0.583 RESID 64 (A): 2.714 -0.210 ----- 1.558 -1.062 0.444 RESID 65 (G): 2.160 ----- ----- 0.416 ----- 0.888 RESID 66 (A): -5.104 0.068 ----- 0.672 0.397 -1.058 RESID 67 (T): 0.865 0.669 ----- 1.335 -0.083 -0.419 RESID 68 (F): -1.893 0.200 ----- -2.058 -0.835 0.645 RESID 69 (H): -6.260 0.333 ----- 1.118 0.359 0.603 RESID 70 (M): 0.368 0.543 ----- -0.152 -0.197 0.217 RESID 71 (V): 1.693 -0.008 ----- 0.007 1.053 0.713 RESID 72 (V): -2.752 0.314 ----- 0.626 0.109 0.262 RESID 73 (A): -0.252 -0.215 ----- 0.401 0.683 0.608 RESID 74 (L): 1.602 0.192 ----- -1.313 1.320 -0.415 RESID 75 (R): -1.531 -0.788 ----- -0.652 -0.723 0.092 RESID 76 (A): 3.887 -0.315 ----- -0.548 -1.122 -0.222 RESID 77 (G): 1.350 ----- ----- 0.432 ----- 0.029 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 75 Average Difference: -0.218 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 79 Average Difference: -0.027 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 75 Average Difference: 0.090 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 70 Average Difference: -0.015 +/- 1.532 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 75 Average Difference: -0.162 +/- 0.515 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.345 3.797 RESID 2 (L): HA 4.474 4.474 4.969 -0.495 RESID 2 (L): CA 55.275 55.275 53.918 1.357 RESID 2 (L): CB 41.902 41.902 43.362 -1.460 RESID 2 (L): H 8.251 8.251 7.724 0.527 RESID 3 (L): N 126.326 126.326 121.971 4.355 RESID 3 (L): HA 4.796 4.796 4.934 -0.138 RESID 3 (L): CA 53.043 53.043 53.320 -0.277 RESID 3 (L): CB 44.508 44.508 46.063 -1.555 RESID 3 (L): H 8.307 8.307 7.945 0.362 RESID 4 (K): N 121.349 121.349 123.703 -2.354 RESID 4 (K): HA 5.080 5.080 5.116 -0.036 RESID 4 (K): CA 54.632 54.632 54.602 0.030 RESID 4 (K): CB 34.425 34.425 34.209 0.216 RESID 4 (K): H 8.428 8.428 8.441 -0.013 RESID 5 (V): N 122.408 122.408 122.976 -0.568 RESID 5 (V): HA 4.688 4.688 4.785 -0.097 RESID 5 (V): CA 60.326 60.326 59.438 0.888 RESID 5 (V): CB 33.830 33.830 32.726 1.104 RESID 5 (V): H 9.088 9.088 8.424 0.664 RESID 6 (K): N 127.778 127.778 124.962 2.816 RESID 6 (K): HA 5.352 5.352 5.000 0.352 RESID 6 (K): CA 54.675 54.675 53.834 0.841 RESID 6 (K): CB 34.184 34.184 34.117 0.067 RESID 6 (K): H 9.029 9.029 8.428 0.601 RESID 7 (T): N 116.723 116.723 118.897 -2.174 RESID 7 (T): HA 4.860 4.860 4.738 0.122 RESID 7 (T): CA 60.392 60.392 60.847 -0.455 RESID 7 (T): CB 71.189 71.189 70.293 0.896 RESID 7 (T): H 8.790 8.790 8.158 0.632 RESID 8 (V): N 119.340 119.340 122.264 -2.924 RESID 8 (V): HA 4.103 4.103 4.142 -0.039 RESID 8 (V): CA 64.712 64.712 64.099 0.613 RESID 8 (V): CB 31.160 31.160 31.613 -0.453 RESID 8 (V): H 8.872 8.872 8.876 -0.004 RESID 9 (S): N 114.630 114.630 114.710 -0.080 RESID 9 (S): HA 4.513 4.513 4.475 0.038 RESID 9 (S): CA 57.913 57.913 58.357 -0.444 RESID 9 (S): CB 63.243 63.243 62.946 0.297 RESID 9 (S): H 7.859 7.859 8.010 -0.151 RESID 10 (N): N 115.509 115.509 117.128 -1.619 RESID 10 (N): HA 4.192 4.192 4.371 -0.179 RESID 10 (N): CA 54.961 54.961 54.458 0.503 RESID 10 (N): CB 36.295 36.295 37.509 -1.214 RESID 10 (N): H 8.229 8.229 7.881 0.348 RESID 11 (K): N 120.345 120.345 120.021 0.324 RESID 11 (K): HA 4.255 4.255 4.410 -0.155 RESID 11 (K): CA 56.347 56.347 54.942 1.405 RESID 11 (K): CB 32.936 32.936 32.877 0.059 RESID 11 (K): H 7.315 7.315 7.516 -0.201 RESID 12 (V): N 125.270 125.270 124.697 0.573 RESID 12 (V): HA 4.637 4.637 4.567 0.070 RESID 12 (V): CA 61.749 61.749 61.244 0.505 RESID 12 (V): CB 32.192 32.192 32.552 -0.360 RESID 12 (V): H 8.576 8.576 8.164 0.412 RESID 13 (I): N 130.928 130.928 127.995 2.933 RESID 13 (I): HA 4.153 4.153 4.330 -0.177 RESID 13 (I): CA 60.445 60.445 59.537 0.908 RESID 13 (I): CB 40.195 40.195 39.997 0.198 RESID 13 (I): H 9.486 9.486 8.670 0.816 RESID 14 (Q): N 124.762 124.762 128.388 -3.626 RESID 14 (Q): HA 5.062 5.062 4.774 0.288 RESID 14 (Q): CA 54.795 54.795 54.828 -0.034 RESID 14 (Q): CB 29.601 29.601 29.752 -0.150 RESID 14 (Q): H 8.803 8.803 8.544 0.259 RESID 15 (I): N 126.010 126.010 123.493 2.517 RESID 15 (I): HA 4.513 4.513 4.697 -0.184 RESID 15 (I): CA 59.639 59.639 59.557 0.082 RESID 15 (I): CB 39.171 39.171 40.858 -1.687 RESID 15 (I): H 9.076 9.076 8.219 0.857 RESID 16 (T): N 118.074 118.074 114.043 4.031 RESID 16 (T): HA 4.904 4.904 4.531 0.373 RESID 16 (T): CA 61.462 61.462 61.049 0.413 RESID 16 (T): CB 69.657 69.657 68.278 1.379 RESID 16 (T): H 9.047 9.047 8.436 0.611 RESID 17 (S): N 113.130 113.130 116.839 -3.709 RESID 17 (S): HA 4.440 4.440 4.603 -0.163 RESID 17 (S): CA 58.002 58.002 58.502 -0.500 RESID 17 (S): CB 64.268 64.268 63.690 0.578 RESID 17 (S): H 7.330 7.330 8.112 -0.782 RESID 18 (L): N 123.241 123.241 124.818 -1.577 RESID 18 (L): HA 4.739 4.739 4.700 0.039 RESID 18 (L): CA 53.858 53.858 53.878 -0.020 RESID 18 (L): CB 42.490 42.490 44.114 -1.624 RESID 18 (L): H 8.728 8.728 8.328 0.400 RESID 19 (T): N 111.915 111.915 115.149 -3.234 RESID 19 (T): HA 4.816 4.816 4.316 0.500 RESID 19 (T): CA 59.575 59.575 61.390 -1.815 RESID 19 (T): CB 72.043 72.043 69.977 2.066 RESID 19 (T): H 9.363 9.363 8.235 1.128 RESID 20 (D): N 117.183 117.183 115.419 1.764 RESID 20 (D): HA 4.333 4.333 4.672 -0.339 RESID 20 (D): CA 55.729 55.729 53.551 2.178 RESID 20 (D): CB 39.382 39.382 41.201 -1.819 RESID 20 (D): H 8.785 8.785 8.120 0.665 RESID 21 (D): N 116.327 116.327 117.789 -1.462 RESID 21 (D): HA 4.674 4.674 4.563 0.111 RESID 21 (D): CA 54.770 54.770 55.489 -0.719 RESID 21 (D): CB 42.294 42.294 41.529 0.765 RESID 21 (D): H 7.775 7.775 8.123 -0.348 RESID 22 (N): N 117.269 117.269 114.334 2.935 RESID 22 (N): HA 4.892 4.892 4.802 0.090 RESID 22 (N): CA 55.810 55.810 54.670 1.140 RESID 22 (N): CB 41.101 41.101 39.941 1.160 RESID 22 (N): H 7.829 7.829 8.168 -0.339 RESID 23 (T): N 108.639 108.639 114.556 -5.917 RESID 23 (T): HA 5.206 5.206 3.790 1.416 RESID 23 (T): CA 59.830 59.830 66.141 -6.311 RESID 23 (T): CB 72.396 72.396 67.892 4.504 RESID 23 (T): H 9.145 9.145 7.896 1.249 RESID 24 (I): N 120.336 120.336 122.323 -1.987 RESID 24 (I): HA 3.686 3.686 3.876 -0.190 RESID 24 (I): CA 61.580 61.580 65.059 -3.479 RESID 24 (I): CB 33.344 33.344 37.861 -4.517 RESID 24 (I): H 8.477 8.477 8.134 0.343 RESID 25 (A): N 123.489 123.489 122.545 0.944 RESID 25 (A): HA 3.871 3.871 4.190 -0.319 RESID 25 (A): CA 55.956 55.956 55.330 0.626 RESID 25 (A): CB 18.160 18.160 18.151 0.009 RESID 25 (A): H 8.951 8.951 7.710 1.241 RESID 26 (E): N 120.101 120.101 119.420 0.681 RESID 26 (E): HA 4.015 4.015 4.168 -0.153 RESID 26 (E): CA 59.351 59.351 59.264 0.087 RESID 26 (E): CB 28.722 28.722 29.311 -0.588 RESID 26 (E): H 7.988 7.988 8.519 -0.531 RESID 27 (L): N 124.025 124.025 120.400 3.625 RESID 27 (L): HA 4.033 4.033 4.097 -0.064 RESID 27 (L): CA 58.662 58.662 57.767 0.894 RESID 27 (L): CB 40.157 40.157 41.690 -1.533 RESID 27 (L): H 8.083 8.083 7.707 0.376 RESID 28 (K): N 119.471 119.471 118.819 0.652 RESID 28 (K): HA 3.799 3.799 4.176 -0.377 RESID 28 (K): CA 61.510 61.510 59.757 1.753 RESID 28 (K): CB 31.848 31.848 31.669 0.179 RESID 28 (K): H 8.746 8.746 8.709 0.037 RESID 29 (G): N 106.034 106.034 107.860 -1.826 RESID 29 (G): CA 47.042 47.042 46.877 0.165 RESID 29 (G): H 8.096 8.096 8.432 -0.336 RESID 30 (K): N 121.196 121.196 122.468 -1.272 RESID 30 (K): HA 4.237 4.237 4.162 0.075 RESID 30 (K): CA 57.342 57.342 58.833 -1.490 RESID 30 (K): CB 30.533 30.533 32.415 -1.882 RESID 30 (K): H 7.704 7.704 7.829 -0.125 RESID 31 (L): N 121.657 121.657 120.832 0.825 RESID 31 (L): HA 4.295 4.295 3.993 0.302 RESID 31 (L): CA 57.282 57.282 58.302 -1.020 RESID 31 (L): CB 42.192 42.192 42.159 0.033 RESID 31 (L): H 7.948 7.948 8.148 -0.200 RESID 32 (E): N 123.295 123.295 118.661 4.634 RESID 32 (E): HA 4.354 4.354 4.026 0.328 RESID 32 (E): CA 59.304 59.304 58.840 0.465 RESID 32 (E): CB 29.339 29.339 28.812 0.527 RESID 32 (E): H 8.714 8.714 8.170 0.544 RESID 33 (E): N 118.296 118.296 119.481 -1.185 RESID 33 (E): HA 3.986 3.986 4.072 -0.085 RESID 33 (E): CA 59.142 59.142 58.721 0.420 RESID 33 (E): CB 29.602 29.602 29.644 -0.042 RESID 33 (E): H 7.470 7.470 7.851 -0.381 RESID 34 (S): N 112.266 112.266 114.424 -2.158 RESID 34 (S): CA 61.150 61.150 60.963 0.187 RESID 34 (S): CB 63.578 63.578 63.176 0.402 RESID 34 (S): H 8.054 8.054 7.803 0.251 RESID 35 (E): N 116.449 116.449 118.764 -2.315 RESID 35 (E): HA 4.367 4.367 4.360 0.007 RESID 35 (E): CA 55.056 55.056 56.732 -1.676 RESID 35 (E): CB 30.544 30.544 30.201 0.343 RESID 35 (E): H 8.908 8.908 7.798 1.110 RESID 36 (G): N 108.168 108.168 108.648 -0.480 RESID 36 (G): CA 46.424 46.424 46.113 0.311 RESID 36 (G): H 7.930 7.930 7.732 0.198 RESID 37 (I): N 120.326 120.326 116.312 4.014 RESID 37 (I): CA 56.730 56.730 57.590 -0.860 RESID 37 (I): CB 41.219 41.219 39.441 1.778 RESID 37 (I): H 6.446 6.446 7.242 -0.796 RESID 38 (P): HA 4.176 4.176 4.618 -0.442 RESID 38 (P): CA 63.018 63.018 62.597 0.421 RESID 38 (P): CB 32.159 32.159 32.666 -0.507 RESID 39 (G): N 111.710 111.710 110.413 1.297 RESID 39 (G): CA 47.606 47.606 46.600 1.006 RESID 39 (G): H 9.228 9.228 8.643 0.585 RESID 40 (N): N 114.967 114.967 114.287 0.680 RESID 40 (N): HA 4.512 4.512 4.659 -0.147 RESID 40 (N): CA 54.473 54.473 53.395 1.078 RESID 40 (N): CB 36.510 36.510 38.084 -1.573 RESID 40 (N): H 8.325 8.325 8.042 0.283 RESID 41 (M): N 118.446 118.446 119.271 -0.825 RESID 41 (M): HA 4.557 4.557 4.512 0.045 RESID 41 (M): CA 54.886 54.886 56.364 -1.478 RESID 41 (M): CB 32.632 32.632 33.506 -0.874 RESID 41 (M): H 8.247 8.247 8.006 0.241 RESID 42 (I): N 119.569 119.569 117.057 2.512 RESID 42 (I): HA 4.096 4.096 3.792 0.304 RESID 42 (I): CA 62.749 62.749 62.097 0.652 RESID 42 (I): CB 39.436 39.436 35.507 3.929 RESID 42 (I): H 7.422 7.422 7.866 -0.444 RESID 43 (R): N 127.179 127.179 120.807 6.372 RESID 43 (R): HA 4.580 4.580 4.658 -0.078 RESID 43 (R): CA 53.962 53.962 54.188 -0.226 RESID 43 (R): CB 31.029 31.029 31.675 -0.646 RESID 43 (R): H 8.967 8.967 7.867 1.100 RESID 44 (L): N 122.639 122.639 122.153 0.486 RESID 44 (L): HA 5.407 5.407 5.299 0.108 RESID 44 (L): CA 52.695 52.695 53.365 -0.670 RESID 44 (L): CB 46.655 46.655 43.606 3.049 RESID 44 (L): H 8.603 8.603 8.486 0.117 RESID 45 (V): N 121.931 121.931 118.459 3.472 RESID 45 (V): HA 4.708 4.708 4.835 -0.127 RESID 45 (V): CA 60.583 60.583 60.296 0.287 RESID 45 (V): CB 34.601 34.601 32.753 1.848 RESID 45 (V): H 8.960 8.960 8.225 0.735 RESID 46 (Y): N 126.384 126.384 128.111 -1.727 RESID 46 (Y): HA 5.089 5.089 4.810 0.279 RESID 46 (Y): CA 56.075 56.075 56.138 -0.063 RESID 46 (Y): CB 41.669 41.669 39.887 1.782 RESID 46 (Y): H 8.879 8.879 8.860 0.019 RESID 47 (Q): N 127.041 127.041 128.039 -0.998 RESID 47 (Q): HA 3.656 3.656 4.052 -0.396 RESID 47 (Q): CA 56.274 56.274 56.626 -0.352 RESID 47 (Q): CB 25.441 25.441 27.489 -2.048 RESID 47 (Q): H 9.323 9.323 9.538 -0.215 RESID 48 (G): N 102.991 102.991 102.774 0.217 RESID 48 (G): CA 45.373 45.373 45.030 0.343 RESID 48 (G): H 8.358 8.358 8.631 -0.273 RESID 49 (K): N 121.595 121.595 120.900 0.695 RESID 49 (K): HA 4.617 4.617 4.639 -0.022 RESID 49 (K): CA 54.340 54.340 55.026 -0.686 RESID 49 (K): CB 34.201 34.201 34.611 -0.410 RESID 49 (K): H 7.819 7.819 7.989 -0.170 RESID 50 (Q): N 122.484 122.484 119.286 3.198 RESID 50 (Q): HA 4.585 4.585 4.636 -0.051 RESID 50 (Q): CA 55.778 55.778 54.712 1.066 RESID 50 (Q): CB 28.701 28.701 30.798 -2.097 RESID 50 (Q): H 8.757 8.757 8.390 0.367 RESID 51 (L): N 125.130 125.130 120.812 4.318 RESID 51 (L): HA 4.300 4.300 4.100 0.200 RESID 51 (L): CA 54.139 54.139 55.969 -1.830 RESID 51 (L): CB 42.225 42.225 41.299 0.926 RESID 51 (L): H 8.442 8.442 8.765 -0.323 RESID 52 (E): N 122.551 122.551 120.687 1.864 RESID 52 (E): HA 4.459 4.459 4.469 -0.010 RESID 52 (E): CA 56.110 56.110 56.230 -0.120 RESID 52 (E): CB 31.046 31.046 30.476 0.570 RESID 52 (E): H 8.125 8.125 8.634 -0.509 RESID 53 (D): N 122.235 122.235 122.077 0.158 RESID 53 (D): HA 4.145 4.145 4.376 -0.231 RESID 53 (D): CA 57.699 57.699 57.864 -0.165 RESID 53 (D): CB 41.011 41.011 40.876 0.135 RESID 53 (D): H 8.346 8.346 8.670 -0.324 RESID 54 (E): N 113.128 113.128 116.703 -3.575 RESID 54 (E): HA 4.315 4.315 4.110 0.205 RESID 54 (E): CA 57.336 57.336 58.166 -0.830 RESID 54 (E): CB 29.042 29.042 29.544 -0.502 RESID 54 (E): H 8.756 8.756 8.534 0.222 RESID 55 (K): N 119.869 119.869 119.204 0.665 RESID 55 (K): HA 4.251 4.251 4.385 -0.134 RESID 55 (K): CA 55.957 55.957 54.657 1.300 RESID 55 (K): CB 32.944 32.944 31.373 1.571 RESID 55 (K): H 7.677 7.677 7.725 -0.048 RESID 56 (R): N 117.724 117.724 120.211 -2.487 RESID 56 (R): HA 4.724 4.724 4.177 0.547 RESID 56 (R): CB 31.120 31.120 28.729 2.391 RESID 56 (R): H 8.797 8.797 7.671 1.126 RESID 57 (L): N 123.223 123.223 121.743 1.480 RESID 57 (L): HA 4.038 4.038 4.225 -0.187 RESID 57 (L): CA 59.424 59.424 57.395 2.029 RESID 57 (L): CB 40.398 40.398 41.713 -1.315 RESID 57 (L): H 8.728 8.728 8.420 0.308 RESID 58 (K): N 114.073 114.073 118.564 -4.491 RESID 58 (K): HA 4.409 4.409 3.991 0.418 RESID 58 (K): CA 57.834 57.834 59.131 -1.297 RESID 58 (K): CB 31.124 31.124 31.601 -0.477 RESID 58 (K): H 8.681 8.681 8.265 0.416 RESID 59 (D): N 120.640 120.640 118.960 1.680 RESID 59 (D): HA 4.419 4.419 4.515 -0.096 RESID 59 (D): CA 56.506 56.506 55.739 0.767 RESID 59 (D): CB 40.048 40.048 40.863 -0.815 RESID 59 (D): H 7.862 7.862 8.140 -0.278 RESID 60 (Y): N 117.775 117.775 119.846 -2.071 RESID 60 (Y): HA 4.616 4.616 4.259 0.357 RESID 60 (Y): CA 58.150 58.150 60.298 -2.148 RESID 60 (Y): CB 39.329 39.329 38.986 0.343 RESID 60 (Y): H 7.545 7.545 8.002 -0.457 RESID 61 (Q): N 117.450 117.450 117.596 -0.146 RESID 61 (Q): HA 4.183 4.183 3.973 0.210 RESID 61 (Q): CA 56.617 56.617 57.202 -0.585 RESID 61 (Q): CB 26.578 26.578 28.489 -1.911 RESID 61 (Q): H 8.155 8.155 7.779 0.376 RESID 62 (M): N 120.193 120.193 118.125 2.068 RESID 62 (M): HA 4.470 4.470 4.374 0.096 RESID 62 (M): CA 55.767 55.767 55.779 -0.012 RESID 62 (M): CB 33.105 33.105 32.674 0.431 RESID 62 (M): H 7.997 7.997 7.416 0.581 RESID 63 (S): N 116.722 116.722 112.395 4.327 RESID 63 (S): HA 4.530 4.530 4.251 0.279 RESID 63 (S): CA 57.654 57.654 59.843 -2.188 RESID 63 (S): CB 64.803 64.803 62.146 2.657 RESID 63 (S): H 8.073 8.073 8.653 -0.580 RESID 64 (A): N 123.286 123.286 120.096 3.190 RESID 64 (A): HA 4.256 4.256 4.426 -0.170 RESID 64 (A): CA 53.566 53.566 52.094 1.472 RESID 64 (A): CB 18.242 18.242 19.473 -1.231 RESID 64 (A): H 8.492 8.492 8.055 0.437 RESID 65 (G): N 110.294 110.294 107.755 2.539 RESID 65 (G): CA 45.127 45.127 44.575 0.552 RESID 65 (G): H 8.907 8.907 8.106 0.801 RESID 66 (A): N 123.229 123.229 128.539 -5.310 RESID 66 (A): HA 4.288 4.288 4.205 0.083 RESID 66 (A): CA 52.876 52.876 52.181 0.695 RESID 66 (A): CB 19.826 19.826 19.455 0.371 RESID 66 (A): H 7.572 7.572 8.637 -1.065 RESID 67 (T): N 116.161 116.161 115.076 1.085 RESID 67 (T): HA 5.060 5.060 4.449 0.611 RESID 67 (T): CA 61.493 61.493 60.056 1.437 RESID 67 (T): CB 71.022 71.022 71.031 -0.009 RESID 67 (T): H 8.253 8.253 8.489 -0.236 RESID 68 (F): N 124.518 124.518 126.142 -1.624 RESID 68 (F): HA 5.369 5.369 5.034 0.335 RESID 68 (F): CA 54.013 54.013 56.391 -2.378 RESID 68 (F): CB 40.893 40.893 42.196 -1.303 RESID 68 (F): H 8.989 8.989 8.391 0.598 RESID 69 (H): N 120.835 120.835 126.764 -5.929 RESID 69 (H): HA 5.146 5.146 5.129 0.017 RESID 69 (H): CA 56.131 56.131 55.533 0.598 RESID 69 (H): CB 31.584 31.584 31.395 0.189 RESID 69 (H): H 9.300 9.300 8.892 0.408 RESID 70 (M): N 122.731 122.731 122.778 -0.047 RESID 70 (M): HA 5.199 5.199 4.972 0.227 RESID 70 (M): CA 54.683 54.683 54.835 -0.152 RESID 70 (M): CB 35.426 35.426 36.336 -0.910 RESID 70 (M): H 8.563 8.563 8.441 0.122 RESID 71 (V): N 128.801 128.801 126.210 2.591 RESID 71 (V): HA 4.277 4.277 4.523 -0.246 RESID 71 (V): CA 61.343 61.343 59.921 1.422 RESID 71 (V): CB 34.656 34.656 33.815 0.841 RESID 71 (V): H 9.118 9.118 8.728 0.390 RESID 72 (V): N 125.528 125.528 128.816 -3.288 RESID 72 (V): HA 4.618 4.618 4.248 0.370 RESID 72 (V): CA 61.485 61.485 61.788 -0.303 RESID 72 (V): CB 32.311 32.311 31.055 1.256 RESID 72 (V): H 8.544 8.544 8.519 0.025 RESID 73 (A): N 131.664 131.664 132.217 -0.553 RESID 73 (A): HA 4.323 4.323 4.525 -0.202 RESID 73 (A): CA 51.746 51.746 51.025 0.721 RESID 73 (A): CB 19.445 19.445 19.058 0.387 RESID 73 (A): H 8.957 8.957 8.461 0.496 RESID 74 (L): N 120.722 120.722 119.765 0.957 RESID 74 (L): HA 4.279 4.279 4.006 0.273 RESID 74 (L): CA 55.191 55.191 55.520 -0.329 RESID 74 (L): CB 42.356 42.356 41.405 0.951 RESID 74 (L): H 8.193 8.193 8.362 -0.169 RESID 75 (R): N 121.022 121.022 121.653 -0.631 RESID 75 (R): HA 4.294 4.294 5.206 -0.912 RESID 75 (R): CA 55.604 55.604 56.299 -0.695 RESID 75 (R): CB 30.856 30.856 32.168 -1.312 RESID 75 (R): H 8.207 8.207 8.518 -0.311 RESID 76 (A): N 125.815 125.815 121.892 3.923 RESID 76 (A): HA 4.278 4.278 5.036 -0.758 RESID 76 (A): CA 52.478 52.478 51.420 1.058 RESID 76 (A): CB 18.813 18.813 21.297 -2.484 RESID 76 (A): H 8.471 8.471 8.698 -0.227 RESID 77 (G): N 109.110 109.110 108.533 0.577 RESID 77 (G): CA 45.336 45.336 45.065 0.271 RESID 77 (G): H 8.506 8.506 8.765 -0.259 N HA C CA CB H RESID 3 (L): 4.355 -0.138 ----- -0.277 -1.555 0.362 RESID 4 (K): -2.354 -0.036 ----- 0.030 0.216 -0.013 RESID 5 (V): -0.568 -0.097 ----- 0.888 1.104 0.664 RESID 6 (K): 2.816 0.352 ----- 0.841 0.067 0.601 RESID 7 (T): -2.174 0.122 ----- -0.455 0.896 0.632 RESID 8 (V): -2.924 -0.039 ----- 0.613 -0.453 -0.004 RESID 9 (S): -0.080 0.038 ----- -0.444 0.297 -0.151 RESID 10 (N): -1.619 -0.179 ----- 0.503 -1.214 0.348 RESID 11 (K): 0.324 -0.155 ----- 1.405 0.059 -0.201 RESID 12 (V): 0.573 0.070 ----- 0.505 -0.360 0.412 RESID 13 (I): 2.933 -0.177 ----- 0.908 0.198 0.816 RESID 14 (Q): -3.626 0.288 ----- -0.034 -0.150 0.259 RESID 15 (I): 2.517 -0.184 ----- 0.082 -1.687 0.857 RESID 16 (T): 4.031 0.373 ----- 0.413 1.379 0.611 RESID 17 (S): -3.709 -0.163 ----- -0.500 0.578 -0.782 RESID 18 (L): -1.577 0.039 ----- -0.020 -1.624 0.400 RESID 19 (T): -3.234 0.500 ----- -1.815 2.066 1.128 RESID 20 (D): 1.764 -0.339 ----- 2.178 -1.819 0.665 RESID 21 (D): -1.462 0.111 ----- -0.719 0.765 -0.348 RESID 22 (N): 2.935 0.090 ----- 1.140 1.160 -0.339 RESID 23 (T): -5.917 1.416 ----- -6.311 4.504 1.249 RESID 24 (I): -1.987 -0.190 ----- -3.479 -4.517 0.343 RESID 25 (A): 0.944 -0.319 ----- 0.626 0.009 1.241 RESID 26 (E): 0.681 -0.153 ----- 0.087 -0.588 -0.531 RESID 27 (L): 3.625 -0.064 ----- 0.894 -1.533 0.376 RESID 28 (K): 0.652 -0.377 ----- 1.753 0.179 0.037 RESID 29 (G): -1.826 ----- ----- 0.165 ----- -0.336 RESID 30 (K): -1.272 0.075 ----- -1.490 -1.882 -0.125 RESID 31 (L): 0.825 0.302 ----- -1.020 0.033 -0.200 RESID 32 (E): 4.634 0.328 ----- 0.465 0.527 0.544 RESID 33 (E): -1.185 -0.085 ----- 0.420 -0.042 -0.381 RESID 34 (S): -2.158 ----- ----- 0.187 0.402 0.251 RESID 35 (E): -2.315 0.007 ----- -1.676 0.343 1.110 RESID 36 (G): -0.480 ----- ----- 0.311 ----- 0.198 RESID 37 (I): 4.014 ----- ----- -0.860 1.778 -0.796 RESID 38 (P): ----- -0.442 ----- 0.421 -0.507 ----- RESID 39 (G): 1.297 ----- ----- 1.006 ----- 0.585 RESID 40 (N): 0.680 -0.147 ----- 1.078 -1.573 0.283 RESID 41 (M): -0.825 0.045 ----- -1.478 -0.874 0.241 RESID 42 (I): 2.512 0.304 ----- 0.652 3.929 -0.444 RESID 43 (R): 6.372 -0.078 ----- -0.226 -0.646 1.100 RESID 44 (L): 0.486 0.108 ----- -0.670 3.049 0.117 RESID 45 (V): 3.472 -0.127 ----- 0.287 1.848 0.735 RESID 46 (Y): -1.727 0.279 ----- -0.063 1.782 0.019 RESID 47 (Q): -0.998 -0.396 ----- -0.352 -2.048 -0.215 RESID 48 (G): 0.217 ----- ----- 0.343 ----- -0.273 RESID 49 (K): 0.695 -0.022 ----- -0.686 -0.410 -0.170 RESID 50 (Q): 3.198 -0.051 ----- 1.066 -2.097 0.367 RESID 51 (L): 4.318 0.200 ----- -1.830 0.926 -0.323 RESID 52 (E): 1.864 -0.010 ----- -0.120 0.570 -0.509 RESID 53 (D): 0.158 -0.231 ----- -0.165 0.135 -0.324 RESID 54 (E): -3.575 0.205 ----- -0.830 -0.502 0.222 RESID 55 (K): 0.665 -0.134 ----- 1.300 1.571 -0.048 RESID 56 (R): -2.487 0.547 ----- ----- 2.391 1.126 RESID 57 (L): 1.480 -0.187 ----- 2.029 -1.315 0.308 RESID 58 (K): -4.491 0.418 ----- -1.297 -0.477 0.416 RESID 59 (D): 1.680 -0.096 ----- 0.767 -0.815 -0.278 RESID 60 (Y): -2.071 0.357 ----- -2.148 0.343 -0.457 RESID 61 (Q): -0.146 0.210 ----- -0.585 -1.911 0.376 RESID 62 (M): 2.068 0.096 ----- -0.012 0.431 0.581 RESID 63 (S): 4.327 0.279 ----- -2.188 2.657 -0.580 RESID 64 (A): 3.190 -0.170 ----- 1.472 -1.231 0.437 RESID 65 (G): 2.539 ----- ----- 0.552 ----- 0.801 RESID 66 (A): -5.310 0.083 ----- 0.695 0.371 -1.065 RESID 67 (T): 1.085 0.611 ----- 1.437 -0.009 -0.236 RESID 68 (F): -1.624 0.335 ----- -2.378 -1.303 0.598 RESID 69 (H): -5.929 0.017 ----- 0.598 0.189 0.408 RESID 70 (M): -0.047 0.227 ----- -0.152 -0.910 0.122 RESID 71 (V): 2.591 -0.246 ----- 1.422 0.841 0.390 RESID 72 (V): -3.288 0.370 ----- -0.303 1.256 0.025 RESID 73 (A): -0.553 -0.202 ----- 0.721 0.387 0.496 RESID 74 (L): 0.957 0.273 ----- -0.329 0.951 -0.169 RESID 75 (R): -0.631 -0.912 ----- -0.695 -1.312 -0.311 RESID 76 (A): 3.923 -0.758 ----- 1.058 -2.484 -0.227 RESID 77 (G): 0.577 ----- ----- 0.271 ----- -0.259 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 75 Average Difference: -0.235 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 79 Average Difference: -0.010 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 75 Average Difference: 0.035 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 70 Average Difference: -0.013 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 75 Average Difference: -0.177 +/- 0.513 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.638 3.504 RESID 2 (L): HA 4.474 4.474 5.107 -0.633 RESID 2 (L): CA 55.275 55.275 53.873 1.402 RESID 2 (L): CB 41.902 41.902 43.125 -1.223 RESID 2 (L): H 8.251 8.251 7.742 0.509 RESID 3 (L): N 126.326 126.326 121.776 4.550 RESID 3 (L): HA 4.796 4.796 4.935 -0.139 RESID 3 (L): CA 53.043 53.043 53.316 -0.272 RESID 3 (L): CB 44.508 44.508 46.018 -1.510 RESID 3 (L): H 8.307 8.307 7.986 0.321 RESID 4 (K): N 121.349 121.349 123.416 -2.067 RESID 4 (K): HA 5.080 5.080 5.054 0.026 RESID 4 (K): CA 54.632 54.632 54.778 -0.146 RESID 4 (K): CB 34.425 34.425 33.778 0.647 RESID 4 (K): H 8.428 8.428 8.607 -0.179 RESID 5 (V): N 122.408 122.408 122.423 -0.015 RESID 5 (V): HA 4.688 4.688 4.794 -0.106 RESID 5 (V): CA 60.326 60.326 59.930 0.396 RESID 5 (V): CB 33.830 33.830 32.555 1.275 RESID 5 (V): H 9.088 9.088 8.670 0.418 RESID 6 (K): N 127.778 127.778 125.960 1.818 RESID 6 (K): HA 5.352 5.352 5.188 0.164 RESID 6 (K): CA 54.675 54.675 54.007 0.668 RESID 6 (K): CB 34.184 34.184 34.979 -0.795 RESID 6 (K): H 9.029 9.029 8.515 0.514 RESID 7 (T): N 116.723 116.723 118.691 -1.968 RESID 7 (T): HA 4.860 4.860 4.426 0.434 RESID 7 (T): CA 60.392 60.392 60.494 -0.102 RESID 7 (T): CB 71.189 71.189 70.183 1.006 RESID 7 (T): H 8.790 8.790 8.300 0.490 RESID 8 (V): N 119.340 119.340 121.322 -1.982 RESID 8 (V): HA 4.103 4.103 3.949 0.154 RESID 8 (V): CA 64.712 64.712 63.993 0.719 RESID 8 (V): CB 31.160 31.160 31.360 -0.200 RESID 8 (V): H 8.872 8.872 8.498 0.374 RESID 9 (S): N 114.630 114.630 113.931 0.699 RESID 9 (S): HA 4.513 4.513 4.472 0.041 RESID 9 (S): CA 57.913 57.913 58.515 -0.602 RESID 9 (S): CB 63.243 63.243 62.827 0.416 RESID 9 (S): H 7.859 7.859 7.985 -0.126 RESID 10 (N): N 115.509 115.509 118.184 -2.675 RESID 10 (N): HA 4.192 4.192 4.447 -0.255 RESID 10 (N): CA 54.961 54.961 54.612 0.349 RESID 10 (N): CB 36.295 36.295 37.629 -1.334 RESID 10 (N): H 8.229 8.229 7.882 0.347 RESID 11 (K): N 120.345 120.345 119.958 0.387 RESID 11 (K): HA 4.255 4.255 4.443 -0.188 RESID 11 (K): CA 56.347 56.347 55.087 1.260 RESID 11 (K): CB 32.936 32.936 32.971 -0.035 RESID 11 (K): H 7.315 7.315 7.567 -0.252 RESID 12 (V): N 125.270 125.270 124.945 0.325 RESID 12 (V): HA 4.637 4.637 4.701 -0.064 RESID 12 (V): CA 61.749 61.749 61.242 0.507 RESID 12 (V): CB 32.192 32.192 32.613 -0.421 RESID 12 (V): H 8.576 8.576 8.264 0.312 RESID 13 (I): N 130.928 130.928 127.918 3.010 RESID 13 (I): HA 4.153 4.153 4.418 -0.265 RESID 13 (I): CA 60.445 60.445 59.407 1.038 RESID 13 (I): CB 40.195 40.195 39.890 0.305 RESID 13 (I): H 9.486 9.486 8.972 0.514 RESID 14 (Q): N 124.762 124.762 126.803 -2.041 RESID 14 (Q): HA 5.062 5.062 4.818 0.244 RESID 14 (Q): CA 54.795 54.795 54.861 -0.066 RESID 14 (Q): CB 29.601 29.601 29.148 0.454 RESID 14 (Q): H 8.803 8.803 8.469 0.334 RESID 15 (I): N 126.010 126.010 120.695 5.315 RESID 15 (I): HA 4.513 4.513 4.661 -0.148 RESID 15 (I): CA 59.639 59.639 59.746 -0.107 RESID 15 (I): CB 39.171 39.171 40.684 -1.514 RESID 15 (I): H 9.076 9.076 8.117 0.959 RESID 16 (T): N 118.074 118.074 117.997 0.077 RESID 16 (T): HA 4.904 4.904 4.586 0.318 RESID 16 (T): CA 61.462 61.462 61.422 0.040 RESID 16 (T): CB 69.657 69.657 68.316 1.341 RESID 16 (T): H 9.047 9.047 8.485 0.562 RESID 17 (S): N 113.130 113.130 118.331 -5.201 RESID 17 (S): HA 4.440 4.440 4.543 -0.103 RESID 17 (S): CA 58.002 58.002 58.656 -0.654 RESID 17 (S): CB 64.268 64.268 63.685 0.583 RESID 17 (S): H 7.330 7.330 7.822 -0.492 RESID 18 (L): N 123.241 123.241 125.556 -2.315 RESID 18 (L): HA 4.739 4.739 4.741 -0.002 RESID 18 (L): CA 53.858 53.858 54.608 -0.749 RESID 18 (L): CB 42.490 42.490 44.845 -2.355 RESID 18 (L): H 8.728 8.728 8.188 0.540 RESID 19 (T): N 111.915 111.915 114.765 -2.850 RESID 19 (T): HA 4.816 4.816 4.370 0.446 RESID 19 (T): CA 59.575 59.575 60.531 -0.956 RESID 19 (T): CB 72.043 72.043 70.603 1.440 RESID 19 (T): H 9.363 9.363 8.311 1.052 RESID 20 (D): N 117.183 117.183 116.378 0.805 RESID 20 (D): HA 4.333 4.333 4.645 -0.312 RESID 20 (D): CA 55.729 55.729 53.860 1.869 RESID 20 (D): CB 39.382 39.382 41.054 -1.672 RESID 20 (D): H 8.785 8.785 8.467 0.318 RESID 21 (D): N 116.327 116.327 118.872 -2.545 RESID 21 (D): HA 4.674 4.674 4.586 0.088 RESID 21 (D): CA 54.770 54.770 56.548 -1.778 RESID 21 (D): CB 42.294 42.294 42.016 0.278 RESID 21 (D): H 7.775 7.775 8.341 -0.566 RESID 22 (N): N 117.269 117.269 113.189 4.080 RESID 22 (N): HA 4.892 4.892 4.800 0.092 RESID 22 (N): CA 55.810 55.810 54.160 1.651 RESID 22 (N): CB 41.101 41.101 40.983 0.118 RESID 22 (N): H 7.829 7.829 8.514 -0.685 RESID 23 (T): N 108.639 108.639 114.917 -6.278 RESID 23 (T): HA 5.206 5.206 3.880 1.326 RESID 23 (T): CA 59.830 59.830 66.067 -6.237 RESID 23 (T): CB 72.396 72.396 67.831 4.565 RESID 23 (T): H 9.145 9.145 8.169 0.976 RESID 24 (I): N 120.336 120.336 122.818 -2.482 RESID 24 (I): HA 3.686 3.686 3.863 -0.177 RESID 24 (I): CA 61.580 61.580 65.097 -3.517 RESID 24 (I): CB 33.344 33.344 37.728 -4.384 RESID 24 (I): H 8.477 8.477 8.237 0.240 RESID 25 (A): N 123.489 123.489 122.557 0.932 RESID 25 (A): HA 3.871 3.871 4.068 -0.197 RESID 25 (A): CA 55.956 55.956 55.334 0.622 RESID 25 (A): CB 18.160 18.160 17.920 0.240 RESID 25 (A): H 8.951 8.951 7.718 1.233 RESID 26 (E): N 120.101 120.101 119.131 0.970 RESID 26 (E): HA 4.015 4.015 4.157 -0.142 RESID 26 (E): CA 59.351 59.351 59.082 0.269 RESID 26 (E): CB 28.722 28.722 29.245 -0.523 RESID 26 (E): H 7.988 7.988 8.555 -0.567 RESID 27 (L): N 124.025 124.025 120.275 3.750 RESID 27 (L): HA 4.033 4.033 4.029 0.004 RESID 27 (L): CA 58.662 58.662 57.753 0.909 RESID 27 (L): CB 40.157 40.157 42.178 -2.022 RESID 27 (L): H 8.083 8.083 7.773 0.310 RESID 28 (K): N 119.471 119.471 118.560 0.911 RESID 28 (K): HA 3.799 3.799 4.194 -0.395 RESID 28 (K): CA 61.510 61.510 59.493 2.017 RESID 28 (K): CB 31.848 31.848 31.724 0.124 RESID 28 (K): H 8.746 8.746 8.635 0.111 RESID 29 (G): N 106.034 106.034 107.854 -1.820 RESID 29 (G): CA 47.042 47.042 46.842 0.200 RESID 29 (G): H 8.096 8.096 8.465 -0.369 RESID 30 (K): N 121.196 121.196 122.072 -0.876 RESID 30 (K): HA 4.237 4.237 4.119 0.118 RESID 30 (K): CA 57.342 57.342 58.944 -1.602 RESID 30 (K): CB 30.533 30.533 32.431 -1.898 RESID 30 (K): H 7.704 7.704 7.849 -0.145 RESID 31 (L): N 121.657 121.657 121.072 0.585 RESID 31 (L): HA 4.295 4.295 4.051 0.244 RESID 31 (L): CA 57.282 57.282 57.967 -0.685 RESID 31 (L): CB 42.192 42.192 42.272 -0.080 RESID 31 (L): H 7.948 7.948 7.997 -0.049 RESID 32 (E): N 123.295 123.295 118.339 4.956 RESID 32 (E): HA 4.354 4.354 3.982 0.372 RESID 32 (E): CA 59.304 59.304 58.838 0.466 RESID 32 (E): CB 29.339 29.339 29.042 0.297 RESID 32 (E): H 8.714 8.714 8.026 0.688 RESID 33 (E): N 118.296 118.296 119.557 -1.261 RESID 33 (E): HA 3.986 3.986 4.112 -0.126 RESID 33 (E): CA 59.142 59.142 58.627 0.514 RESID 33 (E): CB 29.602 29.602 29.606 -0.004 RESID 33 (E): H 7.470 7.470 7.917 -0.447 RESID 34 (S): N 112.266 112.266 114.809 -2.543 RESID 34 (S): CA 61.150 61.150 61.052 0.098 RESID 34 (S): CB 63.578 63.578 63.252 0.327 RESID 34 (S): H 8.054 8.054 7.803 0.251 RESID 35 (E): N 116.449 116.449 120.109 -3.660 RESID 35 (E): HA 4.367 4.367 4.383 -0.016 RESID 35 (E): CA 55.056 55.056 56.533 -1.478 RESID 35 (E): CB 30.544 30.544 29.964 0.580 RESID 35 (E): H 8.908 8.908 7.817 1.091 RESID 36 (G): N 108.168 108.168 108.393 -0.225 RESID 36 (G): CA 46.424 46.424 46.153 0.271 RESID 36 (G): H 7.930 7.930 7.666 0.264 RESID 37 (I): N 120.326 120.326 117.905 2.421 RESID 37 (I): CA 56.730 56.730 57.710 -0.980 RESID 37 (I): CB 41.219 41.219 38.894 2.325 RESID 37 (I): H 6.446 6.446 7.429 -0.983 RESID 38 (P): HA 4.176 4.176 4.618 -0.442 RESID 38 (P): CA 63.018 63.018 62.658 0.360 RESID 38 (P): CB 32.159 32.159 32.618 -0.459 RESID 39 (G): N 111.710 111.710 110.495 1.215 RESID 39 (G): CA 47.606 47.606 46.669 0.937 RESID 39 (G): H 9.228 9.228 8.630 0.598 RESID 40 (N): N 114.967 114.967 114.735 0.232 RESID 40 (N): HA 4.512 4.512 4.667 -0.155 RESID 40 (N): CA 54.473 54.473 53.632 0.841 RESID 40 (N): CB 36.510 36.510 38.450 -1.940 RESID 40 (N): H 8.325 8.325 8.023 0.302 RESID 41 (M): N 118.446 118.446 119.073 -0.627 RESID 41 (M): HA 4.557 4.557 4.511 0.046 RESID 41 (M): CA 54.886 54.886 56.144 -1.258 RESID 41 (M): CB 32.632 32.632 33.968 -1.336 RESID 41 (M): H 8.247 8.247 7.960 0.287 RESID 42 (I): N 119.569 119.569 115.951 3.618 RESID 42 (I): HA 4.096 4.096 3.757 0.339 RESID 42 (I): CA 62.749 62.749 62.004 0.745 RESID 42 (I): CB 39.436 39.436 35.319 4.117 RESID 42 (I): H 7.422 7.422 7.913 -0.491 RESID 43 (R): N 127.179 127.179 121.471 5.708 RESID 43 (R): HA 4.580 4.580 4.652 -0.072 RESID 43 (R): CA 53.962 53.962 53.832 0.130 RESID 43 (R): CB 31.029 31.029 30.617 0.412 RESID 43 (R): H 8.967 8.967 7.922 1.045 RESID 44 (L): N 122.639 122.639 121.582 1.057 RESID 44 (L): HA 5.407 5.407 5.282 0.125 RESID 44 (L): CA 52.695 52.695 53.174 -0.479 RESID 44 (L): CB 46.655 46.655 44.072 2.583 RESID 44 (L): H 8.603 8.603 8.509 0.094 RESID 45 (V): N 121.931 121.931 119.187 2.744 RESID 45 (V): HA 4.708 4.708 4.879 -0.171 RESID 45 (V): CA 60.583 60.583 59.914 0.669 RESID 45 (V): CB 34.601 34.601 34.692 -0.091 RESID 45 (V): H 8.960 8.960 8.321 0.639 RESID 46 (Y): N 126.384 126.384 129.373 -2.989 RESID 46 (Y): HA 5.089 5.089 4.894 0.195 RESID 46 (Y): CA 56.075 56.075 56.580 -0.505 RESID 46 (Y): CB 41.669 41.669 39.946 1.723 RESID 46 (Y): H 8.879 8.879 9.058 -0.179 RESID 47 (Q): N 127.041 127.041 128.217 -1.176 RESID 47 (Q): HA 3.656 3.656 3.978 -0.322 RESID 47 (Q): CA 56.274 56.274 56.627 -0.353 RESID 47 (Q): CB 25.441 25.441 27.796 -2.355 RESID 47 (Q): H 9.323 9.323 9.438 -0.115 RESID 48 (G): N 102.991 102.991 101.897 1.094 RESID 48 (G): CA 45.373 45.373 45.282 0.091 RESID 48 (G): H 8.358 8.358 8.556 -0.198 RESID 49 (K): N 121.595 121.595 120.746 0.849 RESID 49 (K): HA 4.617 4.617 4.664 -0.047 RESID 49 (K): CA 54.340 54.340 55.058 -0.718 RESID 49 (K): CB 34.201 34.201 34.716 -0.515 RESID 49 (K): H 7.819 7.819 8.002 -0.183 RESID 50 (Q): N 122.484 122.484 119.524 2.960 RESID 50 (Q): HA 4.585 4.585 4.665 -0.080 RESID 50 (Q): CA 55.778 55.778 54.655 1.123 RESID 50 (Q): CB 28.701 28.701 30.998 -2.297 RESID 50 (Q): H 8.757 8.757 8.424 0.333 RESID 51 (L): N 125.130 125.130 120.947 4.183 RESID 51 (L): HA 4.300 4.300 4.092 0.208 RESID 51 (L): CA 54.139 54.139 55.463 -1.324 RESID 51 (L): CB 42.225 42.225 41.333 0.892 RESID 51 (L): H 8.442 8.442 8.770 -0.328 RESID 52 (E): N 122.551 122.551 120.380 2.171 RESID 52 (E): HA 4.459 4.459 4.476 -0.017 RESID 52 (E): CA 56.110 56.110 56.240 -0.130 RESID 52 (E): CB 31.046 31.046 30.234 0.812 RESID 52 (E): H 8.125 8.125 8.527 -0.402 RESID 53 (D): N 122.235 122.235 121.581 0.654 RESID 53 (D): HA 4.145 4.145 4.327 -0.182 RESID 53 (D): CA 57.699 57.699 58.102 -0.403 RESID 53 (D): CB 41.011 41.011 40.855 0.156 RESID 53 (D): H 8.346 8.346 8.775 -0.429 RESID 54 (E): N 113.128 113.128 117.403 -4.275 RESID 54 (E): HA 4.315 4.315 4.112 0.203 RESID 54 (E): CA 57.336 57.336 58.312 -0.976 RESID 54 (E): CB 29.042 29.042 29.546 -0.504 RESID 54 (E): H 8.756 8.756 8.495 0.261 RESID 55 (K): N 119.869 119.869 119.445 0.424 RESID 55 (K): HA 4.251 4.251 4.372 -0.121 RESID 55 (K): CA 55.957 55.957 54.576 1.381 RESID 55 (K): CB 32.944 32.944 31.356 1.588 RESID 55 (K): H 7.677 7.677 7.780 -0.103 RESID 56 (R): N 117.724 117.724 120.197 -2.473 RESID 56 (R): HA 4.724 4.724 4.159 0.565 RESID 56 (R): CB 31.120 31.120 28.713 2.406 RESID 56 (R): H 8.797 8.797 7.657 1.140 RESID 57 (L): N 123.223 123.223 121.764 1.459 RESID 57 (L): HA 4.038 4.038 4.197 -0.159 RESID 57 (L): CA 59.424 59.424 57.452 1.972 RESID 57 (L): CB 40.398 40.398 41.688 -1.290 RESID 57 (L): H 8.728 8.728 8.417 0.311 RESID 58 (K): N 114.073 114.073 118.581 -4.508 RESID 58 (K): HA 4.409 4.409 3.981 0.428 RESID 58 (K): CA 57.834 57.834 59.202 -1.368 RESID 58 (K): CB 31.124 31.124 31.630 -0.506 RESID 58 (K): H 8.681 8.681 8.225 0.456 RESID 59 (D): N 120.640 120.640 119.393 1.247 RESID 59 (D): HA 4.419 4.419 4.519 -0.100 RESID 59 (D): CA 56.506 56.506 56.092 0.414 RESID 59 (D): CB 40.048 40.048 40.836 -0.788 RESID 59 (D): H 7.862 7.862 8.129 -0.267 RESID 60 (Y): N 117.775 117.775 119.525 -1.750 RESID 60 (Y): HA 4.616 4.616 4.249 0.367 RESID 60 (Y): CA 58.150 58.150 60.387 -2.237 RESID 60 (Y): CB 39.329 39.329 38.944 0.385 RESID 60 (Y): H 7.545 7.545 7.995 -0.450 RESID 61 (Q): N 117.450 117.450 117.581 -0.131 RESID 61 (Q): HA 4.183 4.183 4.018 0.165 RESID 61 (Q): CA 56.617 56.617 57.034 -0.417 RESID 61 (Q): CB 26.578 26.578 28.669 -2.091 RESID 61 (Q): H 8.155 8.155 7.669 0.486 RESID 62 (M): N 120.193 120.193 118.231 1.962 RESID 62 (M): HA 4.470 4.470 4.390 0.080 RESID 62 (M): CA 55.767 55.767 55.683 0.084 RESID 62 (M): CB 33.105 33.105 32.713 0.392 RESID 62 (M): H 7.997 7.997 7.418 0.579 RESID 63 (S): N 116.722 116.722 111.762 4.960 RESID 63 (S): HA 4.530 4.530 4.166 0.364 RESID 63 (S): CA 57.654 57.654 59.688 -2.034 RESID 63 (S): CB 64.803 64.803 61.808 2.995 RESID 63 (S): H 8.073 8.073 8.522 -0.449 RESID 64 (A): N 123.286 123.286 119.304 3.982 RESID 64 (A): HA 4.256 4.256 4.537 -0.281 RESID 64 (A): CA 53.566 53.566 52.264 1.302 RESID 64 (A): CB 18.242 18.242 19.520 -1.278 RESID 64 (A): H 8.492 8.492 7.862 0.630 RESID 65 (G): N 110.294 110.294 108.306 1.988 RESID 65 (G): CA 45.127 45.127 45.159 -0.032 RESID 65 (G): H 8.907 8.907 7.909 0.998 RESID 66 (A): N 123.229 123.229 128.140 -4.911 RESID 66 (A): HA 4.288 4.288 4.208 0.080 RESID 66 (A): CA 52.876 52.876 52.159 0.717 RESID 66 (A): CB 19.826 19.826 19.426 0.400 RESID 66 (A): H 7.572 7.572 8.612 -1.040 RESID 67 (T): N 116.161 116.161 114.801 1.360 RESID 67 (T): HA 5.060 5.060 4.506 0.554 RESID 67 (T): CA 61.493 61.493 60.288 1.205 RESID 67 (T): CB 71.022 71.022 71.208 -0.186 RESID 67 (T): H 8.253 8.253 8.591 -0.338 RESID 68 (F): N 124.518 124.518 126.337 -1.819 RESID 68 (F): HA 5.369 5.369 5.217 0.152 RESID 68 (F): CA 54.013 54.013 56.282 -2.268 RESID 68 (F): CB 40.893 40.893 42.015 -1.122 RESID 68 (F): H 8.989 8.989 8.371 0.618 RESID 69 (H): N 120.835 120.835 127.006 -6.171 RESID 69 (H): HA 5.146 5.146 4.874 0.272 RESID 69 (H): CA 56.131 56.131 55.028 1.103 RESID 69 (H): CB 31.584 31.584 31.206 0.378 RESID 69 (H): H 9.300 9.300 8.512 0.788 RESID 70 (M): N 122.731 122.731 122.574 0.157 RESID 70 (M): HA 5.199 5.199 4.673 0.526 RESID 70 (M): CA 54.683 54.683 54.813 -0.130 RESID 70 (M): CB 35.426 35.426 35.746 -0.320 RESID 70 (M): H 8.563 8.563 8.123 0.440 RESID 71 (V): N 128.801 128.801 127.207 1.594 RESID 71 (V): HA 4.277 4.277 4.328 -0.051 RESID 71 (V): CA 61.343 61.343 60.881 0.462 RESID 71 (V): CB 34.656 34.656 33.224 1.432 RESID 71 (V): H 9.118 9.118 8.524 0.594 RESID 72 (V): N 125.528 125.528 128.372 -2.844 RESID 72 (V): HA 4.618 4.618 4.168 0.450 RESID 72 (V): CA 61.485 61.485 60.937 0.548 RESID 72 (V): CB 32.311 32.311 31.018 1.293 RESID 72 (V): H 8.544 8.544 8.519 0.025 RESID 73 (A): N 131.664 131.664 131.898 -0.234 RESID 73 (A): HA 4.323 4.323 4.628 -0.305 RESID 73 (A): CA 51.746 51.746 51.686 0.060 RESID 73 (A): CB 19.445 19.445 18.927 0.518 RESID 73 (A): H 8.957 8.957 8.491 0.466 RESID 74 (L): N 120.722 120.722 122.843 -2.121 RESID 74 (L): HA 4.279 4.279 4.593 -0.314 RESID 74 (L): CA 55.191 55.191 55.444 -0.253 RESID 74 (L): CB 42.356 42.356 42.710 -0.354 RESID 74 (L): H 8.193 8.193 8.402 -0.209 RESID 75 (R): N 121.022 121.022 120.248 0.774 RESID 75 (R): HA 4.294 4.294 4.455 -0.161 RESID 75 (R): CA 55.604 55.604 56.222 -0.618 RESID 75 (R): CB 30.856 30.856 31.199 -0.343 RESID 75 (R): H 8.207 8.207 8.262 -0.055 RESID 76 (A): N 125.815 125.815 121.367 4.448 RESID 76 (A): HA 4.278 4.278 4.450 -0.172 RESID 76 (A): CA 52.478 52.478 51.950 0.528 RESID 76 (A): CB 18.813 18.813 20.351 -1.538 RESID 76 (A): H 8.471 8.471 7.933 0.538 RESID 77 (G): N 109.110 109.110 107.871 1.239 RESID 77 (G): CA 45.336 45.336 45.121 0.215 RESID 77 (G): H 8.506 8.506 8.326 0.180 N HA C CA CB H RESID 3 (L): 4.550 -0.139 ----- -0.272 -1.510 0.321 RESID 4 (K): -2.067 0.026 ----- -0.146 0.647 -0.179 RESID 5 (V): -0.015 -0.106 ----- 0.396 1.275 0.418 RESID 6 (K): 1.818 0.164 ----- 0.668 -0.795 0.514 RESID 7 (T): -1.968 0.434 ----- -0.102 1.006 0.490 RESID 8 (V): -1.982 0.154 ----- 0.719 -0.200 0.374 RESID 9 (S): 0.699 0.041 ----- -0.602 0.416 -0.126 RESID 10 (N): -2.675 -0.255 ----- 0.349 -1.334 0.347 RESID 11 (K): 0.387 -0.188 ----- 1.260 -0.035 -0.252 RESID 12 (V): 0.325 -0.064 ----- 0.507 -0.421 0.312 RESID 13 (I): 3.010 -0.265 ----- 1.038 0.305 0.514 RESID 14 (Q): -2.041 0.244 ----- -0.066 0.454 0.334 RESID 15 (I): 5.315 -0.148 ----- -0.107 -1.514 0.959 RESID 16 (T): 0.077 0.318 ----- 0.040 1.341 0.562 RESID 17 (S): -5.201 -0.103 ----- -0.654 0.583 -0.492 RESID 18 (L): -2.315 -0.002 ----- -0.749 -2.355 0.540 RESID 19 (T): -2.850 0.446 ----- -0.956 1.440 1.052 RESID 20 (D): 0.805 -0.312 ----- 1.869 -1.672 0.318 RESID 21 (D): -2.545 0.088 ----- -1.778 0.278 -0.566 RESID 22 (N): 4.080 0.092 ----- 1.651 0.118 -0.685 RESID 23 (T): -6.278 1.326 ----- -6.237 4.565 0.976 RESID 24 (I): -2.482 -0.177 ----- -3.517 -4.384 0.240 RESID 25 (A): 0.932 -0.197 ----- 0.622 0.240 1.233 RESID 26 (E): 0.970 -0.142 ----- 0.269 -0.523 -0.567 RESID 27 (L): 3.750 0.004 ----- 0.909 -2.022 0.310 RESID 28 (K): 0.911 -0.395 ----- 2.017 0.124 0.111 RESID 29 (G): -1.820 ----- ----- 0.200 ----- -0.369 RESID 30 (K): -0.876 0.118 ----- -1.602 -1.898 -0.145 RESID 31 (L): 0.585 0.244 ----- -0.685 -0.080 -0.049 RESID 32 (E): 4.956 0.372 ----- 0.466 0.297 0.688 RESID 33 (E): -1.261 -0.126 ----- 0.514 -0.004 -0.447 RESID 34 (S): -2.543 ----- ----- 0.098 0.327 0.251 RESID 35 (E): -3.660 -0.016 ----- -1.478 0.580 1.091 RESID 36 (G): -0.225 ----- ----- 0.271 ----- 0.264 RESID 37 (I): 2.421 ----- ----- -0.980 2.325 -0.983 RESID 38 (P): ----- -0.442 ----- 0.360 -0.459 ----- RESID 39 (G): 1.215 ----- ----- 0.937 ----- 0.598 RESID 40 (N): 0.232 -0.155 ----- 0.841 -1.940 0.302 RESID 41 (M): -0.627 0.046 ----- -1.258 -1.336 0.287 RESID 42 (I): 3.618 0.339 ----- 0.745 4.117 -0.491 RESID 43 (R): 5.708 -0.072 ----- 0.130 0.412 1.045 RESID 44 (L): 1.057 0.125 ----- -0.479 2.583 0.094 RESID 45 (V): 2.744 -0.171 ----- 0.669 -0.091 0.639 RESID 46 (Y): -2.989 0.195 ----- -0.505 1.723 -0.179 RESID 47 (Q): -1.176 -0.322 ----- -0.353 -2.355 -0.115 RESID 48 (G): 1.094 ----- ----- 0.091 ----- -0.198 RESID 49 (K): 0.849 -0.047 ----- -0.718 -0.515 -0.183 RESID 50 (Q): 2.960 -0.080 ----- 1.123 -2.297 0.333 RESID 51 (L): 4.183 0.208 ----- -1.324 0.892 -0.328 RESID 52 (E): 2.171 -0.017 ----- -0.130 0.812 -0.402 RESID 53 (D): 0.654 -0.182 ----- -0.403 0.156 -0.429 RESID 54 (E): -4.275 0.203 ----- -0.976 -0.504 0.261 RESID 55 (K): 0.424 -0.121 ----- 1.381 1.588 -0.103 RESID 56 (R): -2.473 0.565 ----- ----- 2.406 1.140 RESID 57 (L): 1.459 -0.159 ----- 1.972 -1.290 0.311 RESID 58 (K): -4.508 0.428 ----- -1.368 -0.506 0.456 RESID 59 (D): 1.247 -0.100 ----- 0.414 -0.788 -0.267 RESID 60 (Y): -1.750 0.367 ----- -2.237 0.385 -0.450 RESID 61 (Q): -0.131 0.165 ----- -0.417 -2.091 0.486 RESID 62 (M): 1.962 0.080 ----- 0.084 0.392 0.579 RESID 63 (S): 4.960 0.364 ----- -2.034 2.995 -0.449 RESID 64 (A): 3.982 -0.281 ----- 1.302 -1.278 0.630 RESID 65 (G): 1.988 ----- ----- -0.032 ----- 0.998 RESID 66 (A): -4.911 0.080 ----- 0.717 0.400 -1.040 RESID 67 (T): 1.360 0.554 ----- 1.205 -0.186 -0.338 RESID 68 (F): -1.819 0.152 ----- -2.268 -1.122 0.618 RESID 69 (H): -6.171 0.272 ----- 1.103 0.378 0.788 RESID 70 (M): 0.157 0.526 ----- -0.130 -0.320 0.440 RESID 71 (V): 1.594 -0.051 ----- 0.462 1.432 0.594 RESID 72 (V): -2.844 0.450 ----- 0.548 1.293 0.025 RESID 73 (A): -0.234 -0.305 ----- 0.060 0.518 0.466 RESID 74 (L): -2.121 -0.314 ----- -0.253 -0.354 -0.209 RESID 75 (R): 0.774 -0.161 ----- -0.618 -0.343 -0.055 RESID 76 (A): 4.448 -0.172 ----- 0.528 -1.538 0.538 RESID 77 (G): 1.239 ----- ----- 0.215 ----- 0.180 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 75 Average Difference: -0.165 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 79 Average Difference: -0.031 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 75 Average Difference: 0.070 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 70 Average Difference: 0.007 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 75 Average Difference: -0.193 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.736 3.406 RESID 2 (L): HA 4.474 4.474 5.126 -0.652 RESID 2 (L): CA 55.275 55.275 53.893 1.382 RESID 2 (L): CB 41.902 41.902 43.655 -1.753 RESID 2 (L): H 8.251 8.251 7.683 0.568 RESID 3 (L): N 126.326 126.326 120.969 5.357 RESID 3 (L): HA 4.796 4.796 4.919 -0.123 RESID 3 (L): CA 53.043 53.043 53.271 -0.228 RESID 3 (L): CB 44.508 44.508 46.060 -1.552 RESID 3 (L): H 8.307 8.307 8.138 0.169 RESID 4 (K): N 121.349 121.349 123.858 -2.509 RESID 4 (K): HA 5.080 5.080 4.991 0.089 RESID 4 (K): CA 54.632 54.632 54.562 0.070 RESID 4 (K): CB 34.425 34.425 34.026 0.399 RESID 4 (K): H 8.428 8.428 8.478 -0.050 RESID 5 (V): N 122.408 122.408 122.037 0.371 RESID 5 (V): HA 4.688 4.688 4.843 -0.155 RESID 5 (V): CA 60.326 60.326 59.847 0.479 RESID 5 (V): CB 33.830 33.830 32.599 1.231 RESID 5 (V): H 9.088 9.088 8.483 0.605 RESID 6 (K): N 127.778 127.778 125.710 2.068 RESID 6 (K): HA 5.352 5.352 5.148 0.204 RESID 6 (K): CA 54.675 54.675 53.675 1.000 RESID 6 (K): CB 34.184 34.184 35.581 -1.397 RESID 6 (K): H 9.029 9.029 8.656 0.373 RESID 7 (T): N 116.723 116.723 117.897 -1.174 RESID 7 (T): HA 4.860 4.860 4.882 -0.022 RESID 7 (T): CA 60.392 60.392 59.934 0.458 RESID 7 (T): CB 71.189 71.189 70.437 0.752 RESID 7 (T): H 8.790 8.790 8.187 0.603 RESID 8 (V): N 119.340 119.340 120.995 -1.655 RESID 8 (V): HA 4.103 4.103 3.979 0.124 RESID 8 (V): CA 64.712 64.712 64.991 -0.279 RESID 8 (V): CB 31.160 31.160 31.272 -0.112 RESID 8 (V): H 8.872 8.872 8.346 0.526 RESID 9 (S): N 114.630 114.630 112.855 1.775 RESID 9 (S): HA 4.513 4.513 4.511 0.002 RESID 9 (S): CA 57.913 57.913 58.409 -0.496 RESID 9 (S): CB 63.243 63.243 63.228 0.015 RESID 9 (S): H 7.859 7.859 8.080 -0.221 RESID 10 (N): N 115.509 115.509 117.484 -1.975 RESID 10 (N): HA 4.192 4.192 4.501 -0.309 RESID 10 (N): CA 54.961 54.961 54.676 0.284 RESID 10 (N): CB 36.295 36.295 36.902 -0.607 RESID 10 (N): H 8.229 8.229 8.161 0.068 RESID 11 (K): N 120.345 120.345 120.093 0.252 RESID 11 (K): HA 4.255 4.255 4.365 -0.110 RESID 11 (K): CA 56.347 56.347 55.336 1.011 RESID 11 (K): CB 32.936 32.936 32.341 0.595 RESID 11 (K): H 7.315 7.315 7.583 -0.268 RESID 12 (V): N 125.270 125.270 124.859 0.411 RESID 12 (V): HA 4.637 4.637 4.638 -0.001 RESID 12 (V): CA 61.749 61.749 61.615 0.134 RESID 12 (V): CB 32.192 32.192 32.530 -0.338 RESID 12 (V): H 8.576 8.576 7.915 0.661 RESID 13 (I): N 130.928 130.928 128.126 2.802 RESID 13 (I): HA 4.153 4.153 4.396 -0.243 RESID 13 (I): CA 60.445 60.445 59.487 0.958 RESID 13 (I): CB 40.195 40.195 39.476 0.719 RESID 13 (I): H 9.486 9.486 8.878 0.608 RESID 14 (Q): N 124.762 124.762 126.961 -2.199 RESID 14 (Q): HA 5.062 5.062 4.801 0.261 RESID 14 (Q): CA 54.795 54.795 54.627 0.168 RESID 14 (Q): CB 29.601 29.601 29.184 0.416 RESID 14 (Q): H 8.803 8.803 8.508 0.295 RESID 15 (I): N 126.010 126.010 120.682 5.328 RESID 15 (I): HA 4.513 4.513 4.601 -0.088 RESID 15 (I): CA 59.639 59.639 59.593 0.046 RESID 15 (I): CB 39.171 39.171 40.574 -1.403 RESID 15 (I): H 9.076 9.076 8.095 0.981 RESID 16 (T): N 118.074 118.074 117.424 0.650 RESID 16 (T): HA 4.904 4.904 4.490 0.414 RESID 16 (T): CA 61.462 61.462 61.748 -0.286 RESID 16 (T): CB 69.657 69.657 68.592 1.065 RESID 16 (T): H 9.047 9.047 8.512 0.535 RESID 17 (S): N 113.130 113.130 118.466 -5.336 RESID 17 (S): HA 4.440 4.440 4.607 -0.167 RESID 17 (S): CA 58.002 58.002 58.330 -0.328 RESID 17 (S): CB 64.268 64.268 63.728 0.540 RESID 17 (S): H 7.330 7.330 8.411 -1.081 RESID 18 (L): N 123.241 123.241 124.303 -1.062 RESID 18 (L): HA 4.739 4.739 4.857 -0.118 RESID 18 (L): CA 53.858 53.858 53.766 0.092 RESID 18 (L): CB 42.490 42.490 44.851 -2.361 RESID 18 (L): H 8.728 8.728 7.883 0.845 RESID 19 (T): N 111.915 111.915 115.958 -4.043 RESID 19 (T): HA 4.816 4.816 4.371 0.445 RESID 19 (T): CA 59.575 59.575 62.060 -2.485 RESID 19 (T): CB 72.043 72.043 69.857 2.186 RESID 19 (T): H 9.363 9.363 8.355 1.008 RESID 20 (D): N 117.183 117.183 115.283 1.900 RESID 20 (D): HA 4.333 4.333 4.667 -0.334 RESID 20 (D): CA 55.729 55.729 53.672 2.057 RESID 20 (D): CB 39.382 39.382 40.892 -1.510 RESID 20 (D): H 8.785 8.785 8.346 0.439 RESID 21 (D): N 116.327 116.327 118.770 -2.443 RESID 21 (D): HA 4.674 4.674 4.581 0.093 RESID 21 (D): CA 54.770 54.770 56.743 -1.973 RESID 21 (D): CB 42.294 42.294 42.099 0.195 RESID 21 (D): H 7.775 7.775 8.364 -0.589 RESID 22 (N): N 117.269 117.269 113.293 3.976 RESID 22 (N): HA 4.892 4.892 4.798 0.094 RESID 22 (N): CA 55.810 55.810 54.126 1.684 RESID 22 (N): CB 41.101 41.101 40.603 0.498 RESID 22 (N): H 7.829 7.829 8.562 -0.733 RESID 23 (T): N 108.639 108.639 114.860 -6.221 RESID 23 (T): HA 5.206 5.206 3.841 1.365 RESID 23 (T): CA 59.830 59.830 65.810 -5.980 RESID 23 (T): CB 72.396 72.396 68.025 4.371 RESID 23 (T): H 9.145 9.145 8.165 0.980 RESID 24 (I): N 120.336 120.336 122.264 -1.928 RESID 24 (I): HA 3.686 3.686 3.883 -0.197 RESID 24 (I): CA 61.580 61.580 64.925 -3.345 RESID 24 (I): CB 33.344 33.344 37.847 -4.503 RESID 24 (I): H 8.477 8.477 8.116 0.361 RESID 25 (A): N 123.489 123.489 122.671 0.818 RESID 25 (A): HA 3.871 3.871 4.071 -0.200 RESID 25 (A): CA 55.956 55.956 55.326 0.630 RESID 25 (A): CB 18.160 18.160 17.892 0.268 RESID 25 (A): H 8.951 8.951 7.722 1.229 RESID 26 (E): N 120.101 120.101 119.423 0.678 RESID 26 (E): HA 4.015 4.015 4.171 -0.156 RESID 26 (E): CA 59.351 59.351 59.261 0.090 RESID 26 (E): CB 28.722 28.722 29.297 -0.575 RESID 26 (E): H 7.988 7.988 8.528 -0.540 RESID 27 (L): N 124.025 124.025 120.349 3.676 RESID 27 (L): HA 4.033 4.033 4.101 -0.068 RESID 27 (L): CA 58.662 58.662 57.862 0.800 RESID 27 (L): CB 40.157 40.157 41.767 -1.610 RESID 27 (L): H 8.083 8.083 7.636 0.447 RESID 28 (K): N 119.471 119.471 118.670 0.801 RESID 28 (K): HA 3.799 3.799 4.130 -0.331 RESID 28 (K): CA 61.510 61.510 59.742 1.768 RESID 28 (K): CB 31.848 31.848 31.641 0.207 RESID 28 (K): H 8.746 8.746 8.688 0.058 RESID 29 (G): N 106.034 106.034 107.903 -1.869 RESID 29 (G): CA 47.042 47.042 46.883 0.159 RESID 29 (G): H 8.096 8.096 8.424 -0.328 RESID 30 (K): N 121.196 121.196 122.056 -0.860 RESID 30 (K): HA 4.237 4.237 4.143 0.094 RESID 30 (K): CA 57.342 57.342 58.534 -1.192 RESID 30 (K): CB 30.533 30.533 32.331 -1.798 RESID 30 (K): H 7.704 7.704 7.837 -0.133 RESID 31 (L): N 121.657 121.657 120.798 0.859 RESID 31 (L): HA 4.295 4.295 4.009 0.286 RESID 31 (L): CA 57.282 57.282 58.088 -0.806 RESID 31 (L): CB 42.192 42.192 42.101 0.091 RESID 31 (L): H 7.948 7.948 7.993 -0.045 RESID 32 (E): N 123.295 123.295 118.391 4.904 RESID 32 (E): HA 4.354 4.354 3.977 0.377 RESID 32 (E): CA 59.304 59.304 58.805 0.499 RESID 32 (E): CB 29.339 29.339 29.017 0.322 RESID 32 (E): H 8.714 8.714 8.136 0.578 RESID 33 (E): N 118.296 118.296 119.498 -1.202 RESID 33 (E): HA 3.986 3.986 4.116 -0.130 RESID 33 (E): CA 59.142 59.142 58.521 0.621 RESID 33 (E): CB 29.602 29.602 29.334 0.268 RESID 33 (E): H 7.470 7.470 7.934 -0.464 RESID 34 (S): N 112.266 112.266 114.519 -2.253 RESID 34 (S): CA 61.150 61.150 60.982 0.168 RESID 34 (S): CB 63.578 63.578 63.253 0.325 RESID 34 (S): H 8.054 8.054 7.739 0.315 RESID 35 (E): N 116.449 116.449 118.219 -1.770 RESID 35 (E): HA 4.367 4.367 4.400 -0.033 RESID 35 (E): CA 55.056 55.056 56.503 -1.447 RESID 35 (E): CB 30.544 30.544 30.516 0.028 RESID 35 (E): H 8.908 8.908 7.778 1.130 RESID 36 (G): N 108.168 108.168 108.787 -0.619 RESID 36 (G): CA 46.424 46.424 46.121 0.303 RESID 36 (G): H 7.930 7.930 8.040 -0.110 RESID 37 (I): N 120.326 120.326 117.471 2.855 RESID 37 (I): CA 56.730 56.730 57.568 -0.838 RESID 37 (I): CB 41.219 41.219 39.814 1.405 RESID 37 (I): H 6.446 6.446 7.364 -0.918 RESID 38 (P): HA 4.176 4.176 4.613 -0.437 RESID 38 (P): CA 63.018 63.018 62.557 0.461 RESID 38 (P): CB 32.159 32.159 32.715 -0.556 RESID 39 (G): N 111.710 111.710 110.315 1.395 RESID 39 (G): CA 47.606 47.606 46.839 0.767 RESID 39 (G): H 9.228 9.228 8.778 0.450 RESID 40 (N): N 114.967 114.967 114.941 0.026 RESID 40 (N): HA 4.512 4.512 4.658 -0.146 RESID 40 (N): CA 54.473 54.473 53.279 1.194 RESID 40 (N): CB 36.510 36.510 38.235 -1.725 RESID 40 (N): H 8.325 8.325 7.965 0.360 RESID 41 (M): N 118.446 118.446 119.500 -1.054 RESID 41 (M): HA 4.557 4.557 4.485 0.072 RESID 41 (M): CA 54.886 54.886 56.531 -1.645 RESID 41 (M): CB 32.632 32.632 33.717 -1.085 RESID 41 (M): H 8.247 8.247 7.878 0.369 RESID 42 (I): N 119.569 119.569 117.310 2.259 RESID 42 (I): HA 4.096 4.096 3.765 0.331 RESID 42 (I): CA 62.749 62.749 61.496 1.253 RESID 42 (I): CB 39.436 39.436 34.923 4.513 RESID 42 (I): H 7.422 7.422 7.862 -0.440 RESID 43 (R): N 127.179 127.179 120.743 6.436 RESID 43 (R): HA 4.580 4.580 4.586 -0.006 RESID 43 (R): CA 53.962 53.962 54.703 -0.740 RESID 43 (R): CB 31.029 31.029 32.620 -1.591 RESID 43 (R): H 8.967 8.967 7.838 1.129 RESID 44 (L): N 122.639 122.639 121.030 1.609 RESID 44 (L): HA 5.407 5.407 5.080 0.327 RESID 44 (L): CA 52.695 52.695 53.416 -0.721 RESID 44 (L): CB 46.655 46.655 44.059 2.596 RESID 44 (L): H 8.603 8.603 8.410 0.193 RESID 45 (V): N 121.931 121.931 118.873 3.058 RESID 45 (V): HA 4.708 4.708 4.810 -0.102 RESID 45 (V): CA 60.583 60.583 61.202 -0.619 RESID 45 (V): CB 34.601 34.601 33.301 1.300 RESID 45 (V): H 8.960 8.960 8.582 0.378 RESID 46 (Y): N 126.384 126.384 128.628 -2.244 RESID 46 (Y): HA 5.089 5.089 4.819 0.270 RESID 46 (Y): CA 56.075 56.075 56.253 -0.178 RESID 46 (Y): CB 41.669 41.669 39.980 1.689 RESID 46 (Y): H 8.879 8.879 8.942 -0.063 RESID 47 (Q): N 127.041 127.041 128.288 -1.247 RESID 47 (Q): HA 3.656 3.656 3.982 -0.326 RESID 47 (Q): CA 56.274 56.274 56.526 -0.253 RESID 47 (Q): CB 25.441 25.441 27.709 -2.268 RESID 47 (Q): H 9.323 9.323 9.533 -0.210 RESID 48 (G): N 102.991 102.991 102.093 0.898 RESID 48 (G): CA 45.373 45.373 45.291 0.083 RESID 48 (G): H 8.358 8.358 8.655 -0.297 RESID 49 (K): N 121.595 121.595 121.271 0.324 RESID 49 (K): HA 4.617 4.617 4.686 -0.069 RESID 49 (K): CA 54.340 54.340 54.772 -0.432 RESID 49 (K): CB 34.201 34.201 34.623 -0.422 RESID 49 (K): H 7.819 7.819 7.983 -0.164 RESID 50 (Q): N 122.484 122.484 119.348 3.136 RESID 50 (Q): HA 4.585 4.585 4.761 -0.176 RESID 50 (Q): CA 55.778 55.778 54.728 1.050 RESID 50 (Q): CB 28.701 28.701 30.604 -1.903 RESID 50 (Q): H 8.757 8.757 8.376 0.381 RESID 51 (L): N 125.130 125.130 121.317 3.813 RESID 51 (L): HA 4.300 4.300 4.092 0.208 RESID 51 (L): CA 54.139 54.139 55.591 -1.452 RESID 51 (L): CB 42.225 42.225 41.457 0.768 RESID 51 (L): H 8.442 8.442 8.733 -0.291 RESID 52 (E): N 122.551 122.551 120.584 1.967 RESID 52 (E): HA 4.459 4.459 4.506 -0.047 RESID 52 (E): CA 56.110 56.110 56.292 -0.182 RESID 52 (E): CB 31.046 31.046 30.410 0.636 RESID 52 (E): H 8.125 8.125 8.638 -0.513 RESID 53 (D): N 122.235 122.235 122.042 0.193 RESID 53 (D): HA 4.145 4.145 4.375 -0.230 RESID 53 (D): CA 57.699 57.699 57.926 -0.227 RESID 53 (D): CB 41.011 41.011 40.785 0.226 RESID 53 (D): H 8.346 8.346 8.764 -0.418 RESID 54 (E): N 113.128 113.128 117.513 -4.385 RESID 54 (E): HA 4.315 4.315 4.174 0.141 RESID 54 (E): CA 57.336 57.336 58.186 -0.850 RESID 54 (E): CB 29.042 29.042 29.640 -0.598 RESID 54 (E): H 8.756 8.756 8.537 0.219 RESID 55 (K): N 119.869 119.869 119.201 0.668 RESID 55 (K): HA 4.251 4.251 4.458 -0.207 RESID 55 (K): CA 55.957 55.957 54.700 1.257 RESID 55 (K): CB 32.944 32.944 31.555 1.389 RESID 55 (K): H 7.677 7.677 7.666 0.011 RESID 56 (R): N 117.724 117.724 120.115 -2.391 RESID 56 (R): HA 4.724 4.724 4.153 0.571 RESID 56 (R): CB 31.120 31.120 28.805 2.316 RESID 56 (R): H 8.797 8.797 7.666 1.131 RESID 57 (L): N 123.223 123.223 121.336 1.887 RESID 57 (L): HA 4.038 4.038 4.204 -0.166 RESID 57 (L): CA 59.424 59.424 57.436 1.988 RESID 57 (L): CB 40.398 40.398 41.617 -1.219 RESID 57 (L): H 8.728 8.728 8.365 0.363 RESID 58 (K): N 114.073 114.073 118.501 -4.428 RESID 58 (K): HA 4.409 4.409 4.000 0.409 RESID 58 (K): CA 57.834 57.834 59.072 -1.238 RESID 58 (K): CB 31.124 31.124 31.595 -0.471 RESID 58 (K): H 8.681 8.681 8.272 0.409 RESID 59 (D): N 120.640 120.640 118.675 1.965 RESID 59 (D): HA 4.419 4.419 4.532 -0.113 RESID 59 (D): CA 56.506 56.506 55.741 0.765 RESID 59 (D): CB 40.048 40.048 40.972 -0.924 RESID 59 (D): H 7.862 7.862 8.090 -0.228 RESID 60 (Y): N 117.775 117.775 120.049 -2.274 RESID 60 (Y): HA 4.616 4.616 4.233 0.383 RESID 60 (Y): CA 58.150 58.150 60.966 -2.816 RESID 60 (Y): CB 39.329 39.329 38.969 0.360 RESID 60 (Y): H 7.545 7.545 7.934 -0.389 RESID 61 (Q): N 117.450 117.450 117.382 0.068 RESID 61 (Q): HA 4.183 4.183 4.106 0.077 RESID 61 (Q): CA 56.617 56.617 57.506 -0.889 RESID 61 (Q): CB 26.578 26.578 28.111 -1.534 RESID 61 (Q): H 8.155 8.155 8.026 0.129 RESID 62 (M): N 120.193 120.193 118.268 1.925 RESID 62 (M): HA 4.470 4.470 4.355 0.115 RESID 62 (M): CA 55.767 55.767 55.421 0.346 RESID 62 (M): CB 33.105 33.105 32.754 0.351 RESID 62 (M): H 7.997 7.997 7.372 0.625 RESID 63 (S): N 116.722 116.722 111.517 5.205 RESID 63 (S): HA 4.530 4.530 4.153 0.377 RESID 63 (S): CA 57.654 57.654 59.673 -2.019 RESID 63 (S): CB 64.803 64.803 62.262 2.541 RESID 63 (S): H 8.073 8.073 8.569 -0.496 RESID 64 (A): N 123.286 123.286 119.433 3.853 RESID 64 (A): HA 4.256 4.256 4.521 -0.265 RESID 64 (A): CA 53.566 53.566 52.235 1.331 RESID 64 (A): CB 18.242 18.242 19.625 -1.383 RESID 64 (A): H 8.492 8.492 7.936 0.556 RESID 65 (G): N 110.294 110.294 108.149 2.145 RESID 65 (G): CA 45.127 45.127 44.581 0.546 RESID 65 (G): H 8.907 8.907 8.014 0.893 RESID 66 (A): N 123.229 123.229 128.180 -4.951 RESID 66 (A): HA 4.288 4.288 4.221 0.068 RESID 66 (A): CA 52.876 52.876 52.213 0.663 RESID 66 (A): CB 19.826 19.826 19.449 0.377 RESID 66 (A): H 7.572 7.572 8.639 -1.067 RESID 67 (T): N 116.161 116.161 114.756 1.405 RESID 67 (T): HA 5.060 5.060 4.395 0.665 RESID 67 (T): CA 61.493 61.493 60.287 1.206 RESID 67 (T): CB 71.022 71.022 71.195 -0.173 RESID 67 (T): H 8.253 8.253 8.671 -0.418 RESID 68 (F): N 124.518 124.518 126.260 -1.742 RESID 68 (F): HA 5.369 5.369 5.234 0.135 RESID 68 (F): CA 54.013 54.013 56.026 -2.013 RESID 68 (F): CB 40.893 40.893 41.724 -0.831 RESID 68 (F): H 8.989 8.989 8.438 0.551 RESID 69 (H): N 120.835 120.835 127.082 -6.247 RESID 69 (H): HA 5.146 5.146 4.808 0.338 RESID 69 (H): CA 56.131 56.131 55.083 1.048 RESID 69 (H): CB 31.584 31.584 31.245 0.339 RESID 69 (H): H 9.300 9.300 8.726 0.574 RESID 70 (M): N 122.731 122.731 122.292 0.439 RESID 70 (M): HA 5.199 5.199 4.660 0.539 RESID 70 (M): CA 54.683 54.683 54.824 -0.141 RESID 70 (M): CB 35.426 35.426 35.626 -0.200 RESID 70 (M): H 8.563 8.563 8.355 0.208 RESID 71 (V): N 128.801 128.801 126.740 2.061 RESID 71 (V): HA 4.277 4.277 4.340 -0.063 RESID 71 (V): CA 61.343 61.343 61.397 -0.054 RESID 71 (V): CB 34.656 34.656 33.161 1.495 RESID 71 (V): H 9.118 9.118 8.515 0.603 RESID 72 (V): N 125.528 125.528 126.965 -1.437 RESID 72 (V): HA 4.618 4.618 4.370 0.248 RESID 72 (V): CA 61.485 61.485 60.796 0.689 RESID 72 (V): CB 32.311 32.311 32.769 -0.458 RESID 72 (V): H 8.544 8.544 8.476 0.068 RESID 73 (A): N 131.664 131.664 131.202 0.462 RESID 73 (A): HA 4.323 4.323 4.602 -0.279 RESID 73 (A): CA 51.746 51.746 50.957 0.789 RESID 73 (A): CB 19.445 19.445 19.448 -0.003 RESID 73 (A): H 8.957 8.957 8.400 0.557 RESID 74 (L): N 120.722 120.722 122.598 -1.876 RESID 74 (L): HA 4.279 4.279 4.079 0.200 RESID 74 (L): CA 55.191 55.191 55.376 -0.185 RESID 74 (L): CB 42.356 42.356 41.156 1.200 RESID 74 (L): H 8.193 8.193 8.681 -0.488 RESID 75 (R): N 121.022 121.022 122.156 -1.134 RESID 75 (R): HA 4.294 4.294 4.475 -0.181 RESID 75 (R): CA 55.604 55.604 56.115 -0.511 RESID 75 (R): CB 30.856 30.856 31.766 -0.910 RESID 75 (R): H 8.207 8.207 8.415 -0.208 RESID 76 (A): N 125.815 125.815 121.616 4.199 RESID 76 (A): HA 4.278 4.278 4.550 -0.272 RESID 76 (A): CA 52.478 52.478 51.899 0.579 RESID 76 (A): CB 18.813 18.813 20.127 -1.314 RESID 76 (A): H 8.471 8.471 7.604 0.867 RESID 77 (G): N 109.110 109.110 109.663 -0.553 RESID 77 (G): CA 45.336 45.336 44.552 0.784 RESID 77 (G): H 8.506 8.506 8.213 0.293 N HA C CA CB H RESID 3 (L): 5.357 -0.123 ----- -0.228 -1.552 0.169 RESID 4 (K): -2.509 0.089 ----- 0.070 0.399 -0.050 RESID 5 (V): 0.371 -0.155 ----- 0.479 1.231 0.605 RESID 6 (K): 2.068 0.204 ----- 1.000 -1.397 0.373 RESID 7 (T): -1.174 -0.022 ----- 0.458 0.752 0.603 RESID 8 (V): -1.655 0.124 ----- -0.279 -0.112 0.526 RESID 9 (S): 1.775 0.002 ----- -0.496 0.015 -0.221 RESID 10 (N): -1.975 -0.309 ----- 0.284 -0.607 0.068 RESID 11 (K): 0.252 -0.110 ----- 1.011 0.595 -0.268 RESID 12 (V): 0.411 -0.001 ----- 0.134 -0.338 0.661 RESID 13 (I): 2.802 -0.243 ----- 0.958 0.719 0.608 RESID 14 (Q): -2.199 0.261 ----- 0.168 0.416 0.295 RESID 15 (I): 5.328 -0.088 ----- 0.046 -1.403 0.981 RESID 16 (T): 0.650 0.414 ----- -0.286 1.065 0.535 RESID 17 (S): -5.336 -0.167 ----- -0.328 0.540 -1.081 RESID 18 (L): -1.062 -0.118 ----- 0.092 -2.361 0.845 RESID 19 (T): -4.043 0.445 ----- -2.485 2.186 1.008 RESID 20 (D): 1.900 -0.334 ----- 2.057 -1.510 0.439 RESID 21 (D): -2.443 0.093 ----- -1.973 0.195 -0.589 RESID 22 (N): 3.976 0.094 ----- 1.684 0.498 -0.733 RESID 23 (T): -6.221 1.365 ----- -5.980 4.371 0.980 RESID 24 (I): -1.928 -0.197 ----- -3.345 -4.503 0.361 RESID 25 (A): 0.818 -0.200 ----- 0.630 0.268 1.229 RESID 26 (E): 0.678 -0.156 ----- 0.090 -0.575 -0.540 RESID 27 (L): 3.676 -0.068 ----- 0.800 -1.610 0.447 RESID 28 (K): 0.801 -0.331 ----- 1.768 0.207 0.058 RESID 29 (G): -1.869 ----- ----- 0.159 ----- -0.328 RESID 30 (K): -0.860 0.094 ----- -1.192 -1.798 -0.133 RESID 31 (L): 0.859 0.286 ----- -0.806 0.091 -0.045 RESID 32 (E): 4.904 0.377 ----- 0.499 0.322 0.578 RESID 33 (E): -1.202 -0.130 ----- 0.621 0.268 -0.464 RESID 34 (S): -2.253 ----- ----- 0.168 0.325 0.315 RESID 35 (E): -1.770 -0.033 ----- -1.447 0.028 1.130 RESID 36 (G): -0.619 ----- ----- 0.303 ----- -0.110 RESID 37 (I): 2.855 ----- ----- -0.838 1.405 -0.918 RESID 38 (P): ----- -0.437 ----- 0.461 -0.556 ----- RESID 39 (G): 1.395 ----- ----- 0.767 ----- 0.450 RESID 40 (N): 0.026 -0.146 ----- 1.194 -1.725 0.360 RESID 41 (M): -1.054 0.072 ----- -1.645 -1.085 0.369 RESID 42 (I): 2.259 0.331 ----- 1.253 4.513 -0.440 RESID 43 (R): 6.436 -0.006 ----- -0.740 -1.591 1.129 RESID 44 (L): 1.609 0.327 ----- -0.721 2.596 0.193 RESID 45 (V): 3.058 -0.102 ----- -0.619 1.300 0.378 RESID 46 (Y): -2.244 0.270 ----- -0.178 1.689 -0.063 RESID 47 (Q): -1.247 -0.326 ----- -0.253 -2.268 -0.210 RESID 48 (G): 0.898 ----- ----- 0.083 ----- -0.297 RESID 49 (K): 0.324 -0.069 ----- -0.432 -0.422 -0.164 RESID 50 (Q): 3.136 -0.176 ----- 1.050 -1.903 0.381 RESID 51 (L): 3.813 0.208 ----- -1.452 0.768 -0.291 RESID 52 (E): 1.967 -0.047 ----- -0.182 0.636 -0.513 RESID 53 (D): 0.193 -0.230 ----- -0.227 0.226 -0.418 RESID 54 (E): -4.385 0.141 ----- -0.850 -0.598 0.219 RESID 55 (K): 0.668 -0.207 ----- 1.257 1.389 0.011 RESID 56 (R): -2.391 0.571 ----- ----- 2.316 1.131 RESID 57 (L): 1.887 -0.166 ----- 1.988 -1.219 0.363 RESID 58 (K): -4.428 0.409 ----- -1.238 -0.471 0.409 RESID 59 (D): 1.965 -0.113 ----- 0.765 -0.924 -0.228 RESID 60 (Y): -2.274 0.383 ----- -2.816 0.360 -0.389 RESID 61 (Q): 0.068 0.077 ----- -0.889 -1.534 0.129 RESID 62 (M): 1.925 0.115 ----- 0.346 0.351 0.625 RESID 63 (S): 5.205 0.377 ----- -2.019 2.541 -0.496 RESID 64 (A): 3.853 -0.265 ----- 1.331 -1.383 0.556 RESID 65 (G): 2.145 ----- ----- 0.546 ----- 0.893 RESID 66 (A): -4.951 0.068 ----- 0.663 0.377 -1.067 RESID 67 (T): 1.405 0.665 ----- 1.206 -0.173 -0.418 RESID 68 (F): -1.742 0.135 ----- -2.013 -0.831 0.551 RESID 69 (H): -6.247 0.338 ----- 1.048 0.339 0.574 RESID 70 (M): 0.439 0.539 ----- -0.141 -0.200 0.208 RESID 71 (V): 2.061 -0.063 ----- -0.054 1.495 0.603 RESID 72 (V): -1.437 0.248 ----- 0.689 -0.458 0.068 RESID 73 (A): 0.462 -0.279 ----- 0.789 -0.003 0.557 RESID 74 (L): -1.876 0.200 ----- -0.185 1.200 -0.488 RESID 75 (R): -1.134 -0.181 ----- -0.511 -0.910 -0.208 RESID 76 (A): 4.199 -0.272 ----- 0.579 -1.314 0.867 RESID 77 (G): -0.553 ----- ----- 0.784 ----- 0.293 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 75 Average Difference: -0.256 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 79 Average Difference: -0.037 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 75 Average Difference: 0.069 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 70 Average Difference: 0.016 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 75 Average Difference: -0.180 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 122.252 2.890 RESID 2 (L): HA 4.474 4.474 5.094 -0.620 RESID 2 (L): CA 55.275 55.275 53.998 1.277 RESID 2 (L): CB 41.902 41.902 43.954 -2.052 RESID 2 (L): H 8.251 8.251 7.656 0.595 RESID 3 (L): N 126.326 126.326 121.559 4.767 RESID 3 (L): HA 4.796 4.796 4.948 -0.152 RESID 3 (L): CA 53.043 53.043 53.272 -0.229 RESID 3 (L): CB 44.508 44.508 46.045 -1.537 RESID 3 (L): H 8.307 8.307 8.164 0.143 RESID 4 (K): N 121.349 121.349 123.516 -2.167 RESID 4 (K): HA 5.080 5.080 5.026 0.054 RESID 4 (K): CA 54.632 54.632 54.811 -0.179 RESID 4 (K): CB 34.425 34.425 33.919 0.506 RESID 4 (K): H 8.428 8.428 8.475 -0.047 RESID 5 (V): N 122.408 122.408 122.126 0.282 RESID 5 (V): HA 4.688 4.688 4.925 -0.237 RESID 5 (V): CA 60.326 60.326 59.880 0.445 RESID 5 (V): CB 33.830 33.830 33.120 0.710 RESID 5 (V): H 9.088 9.088 8.377 0.711 RESID 6 (K): N 127.778 127.778 124.665 3.113 RESID 6 (K): HA 5.352 5.352 5.211 0.141 RESID 6 (K): CA 54.675 54.675 53.876 0.799 RESID 6 (K): CB 34.184 34.184 35.501 -1.317 RESID 6 (K): H 9.029 9.029 8.441 0.588 RESID 7 (T): N 116.723 116.723 117.060 -0.337 RESID 7 (T): HA 4.860 4.860 4.428 0.432 RESID 7 (T): CA 60.392 60.392 59.932 0.460 RESID 7 (T): CB 71.189 71.189 70.555 0.634 RESID 7 (T): H 8.790 8.790 7.978 0.812 RESID 8 (V): N 119.340 119.340 123.308 -3.968 RESID 8 (V): HA 4.103 4.103 4.000 0.103 RESID 8 (V): CA 64.712 64.712 64.256 0.456 RESID 8 (V): CB 31.160 31.160 32.067 -0.907 RESID 8 (V): H 8.872 8.872 8.592 0.280 RESID 9 (S): N 114.630 114.630 114.171 0.459 RESID 9 (S): HA 4.513 4.513 4.420 0.093 RESID 9 (S): CA 57.913 57.913 58.684 -0.771 RESID 9 (S): CB 63.243 63.243 63.101 0.142 RESID 9 (S): H 7.859 7.859 7.852 0.007 RESID 10 (N): N 115.509 115.509 117.964 -2.455 RESID 10 (N): HA 4.192 4.192 4.471 -0.279 RESID 10 (N): CA 54.961 54.961 54.825 0.136 RESID 10 (N): CB 36.295 36.295 37.426 -1.131 RESID 10 (N): H 8.229 8.229 7.829 0.400 RESID 11 (K): N 120.345 120.345 119.605 0.740 RESID 11 (K): HA 4.255 4.255 4.404 -0.149 RESID 11 (K): CA 56.347 56.347 55.219 1.128 RESID 11 (K): CB 32.936 32.936 32.504 0.432 RESID 11 (K): H 7.315 7.315 7.699 -0.384 RESID 12 (V): N 125.270 125.270 125.143 0.127 RESID 12 (V): HA 4.637 4.637 4.471 0.166 RESID 12 (V): CA 61.749 61.749 61.665 0.084 RESID 12 (V): CB 32.192 32.192 32.579 -0.387 RESID 12 (V): H 8.576 8.576 8.091 0.485 RESID 13 (I): N 130.928 130.928 128.001 2.927 RESID 13 (I): HA 4.153 4.153 4.422 -0.269 RESID 13 (I): CA 60.445 60.445 59.393 1.052 RESID 13 (I): CB 40.195 40.195 39.362 0.833 RESID 13 (I): H 9.486 9.486 8.936 0.550 RESID 14 (Q): N 124.762 124.762 126.846 -2.084 RESID 14 (Q): HA 5.062 5.062 4.842 0.220 RESID 14 (Q): CA 54.795 54.795 54.739 0.056 RESID 14 (Q): CB 29.601 29.601 29.461 0.140 RESID 14 (Q): H 8.803 8.803 8.518 0.285 RESID 15 (I): N 126.010 126.010 120.783 5.227 RESID 15 (I): HA 4.513 4.513 4.632 -0.119 RESID 15 (I): CA 59.639 59.639 59.531 0.108 RESID 15 (I): CB 39.171 39.171 40.411 -1.240 RESID 15 (I): H 9.076 9.076 8.092 0.984 RESID 16 (T): N 118.074 118.074 117.454 0.620 RESID 16 (T): HA 4.904 4.904 4.491 0.413 RESID 16 (T): CA 61.462 61.462 61.380 0.082 RESID 16 (T): CB 69.657 69.657 68.637 1.020 RESID 16 (T): H 9.047 9.047 8.428 0.619 RESID 17 (S): N 113.130 113.130 118.257 -5.127 RESID 17 (S): HA 4.440 4.440 4.603 -0.163 RESID 17 (S): CA 58.002 58.002 58.722 -0.720 RESID 17 (S): CB 64.268 64.268 63.923 0.344 RESID 17 (S): H 7.330 7.330 8.094 -0.764 RESID 18 (L): N 123.241 123.241 126.126 -2.885 RESID 18 (L): HA 4.739 4.739 4.713 0.026 RESID 18 (L): CA 53.858 53.858 54.158 -0.300 RESID 18 (L): CB 42.490 42.490 44.613 -2.123 RESID 18 (L): H 8.728 8.728 7.665 1.063 RESID 19 (T): N 111.915 111.915 114.271 -2.356 RESID 19 (T): HA 4.816 4.816 4.366 0.450 RESID 19 (T): CA 59.575 59.575 61.114 -1.539 RESID 19 (T): CB 72.043 72.043 70.346 1.697 RESID 19 (T): H 9.363 9.363 8.526 0.837 RESID 20 (D): N 117.183 117.183 115.656 1.527 RESID 20 (D): HA 4.333 4.333 4.590 -0.257 RESID 20 (D): CA 55.729 55.729 53.540 2.189 RESID 20 (D): CB 39.382 39.382 41.321 -1.939 RESID 20 (D): H 8.785 8.785 8.381 0.404 RESID 21 (D): N 116.327 116.327 118.665 -2.338 RESID 21 (D): HA 4.674 4.674 4.561 0.113 RESID 21 (D): CA 54.770 54.770 57.072 -2.303 RESID 21 (D): CB 42.294 42.294 41.996 0.298 RESID 21 (D): H 7.775 7.775 8.408 -0.633 RESID 22 (N): N 117.269 117.269 113.264 4.005 RESID 22 (N): HA 4.892 4.892 4.794 0.098 RESID 22 (N): CA 55.810 55.810 54.208 1.602 RESID 22 (N): CB 41.101 41.101 40.879 0.222 RESID 22 (N): H 7.829 7.829 8.541 -0.712 RESID 23 (T): N 108.639 108.639 115.104 -6.465 RESID 23 (T): HA 5.206 5.206 3.856 1.350 RESID 23 (T): CA 59.830 59.830 65.666 -5.836 RESID 23 (T): CB 72.396 72.396 68.062 4.334 RESID 23 (T): H 9.145 9.145 8.114 1.031 RESID 24 (I): N 120.336 120.336 122.312 -1.976 RESID 24 (I): HA 3.686 3.686 3.861 -0.175 RESID 24 (I): CA 61.580 61.580 65.109 -3.529 RESID 24 (I): CB 33.344 33.344 37.851 -4.507 RESID 24 (I): H 8.477 8.477 8.125 0.352 RESID 25 (A): N 123.489 123.489 122.490 0.999 RESID 25 (A): HA 3.871 3.871 4.157 -0.286 RESID 25 (A): CA 55.956 55.956 55.332 0.624 RESID 25 (A): CB 18.160 18.160 18.152 0.008 RESID 25 (A): H 8.951 8.951 7.702 1.249 RESID 26 (E): N 120.101 120.101 119.152 0.949 RESID 26 (E): HA 4.015 4.015 4.155 -0.140 RESID 26 (E): CA 59.351 59.351 59.108 0.243 RESID 26 (E): CB 28.722 28.722 29.244 -0.522 RESID 26 (E): H 7.988 7.988 8.555 -0.567 RESID 27 (L): N 124.025 124.025 120.252 3.773 RESID 27 (L): HA 4.033 4.033 4.028 0.005 RESID 27 (L): CA 58.662 58.662 57.743 0.919 RESID 27 (L): CB 40.157 40.157 42.183 -2.026 RESID 27 (L): H 8.083 8.083 7.728 0.355 RESID 28 (K): N 119.471 119.471 118.380 1.091 RESID 28 (K): HA 3.799 3.799 4.135 -0.336 RESID 28 (K): CA 61.510 61.510 59.638 1.872 RESID 28 (K): CB 31.848 31.848 31.813 0.035 RESID 28 (K): H 8.746 8.746 8.676 0.070 RESID 29 (G): N 106.034 106.034 107.909 -1.875 RESID 29 (G): CA 47.042 47.042 46.866 0.176 RESID 29 (G): H 8.096 8.096 8.409 -0.313 RESID 30 (K): N 121.196 121.196 122.090 -0.894 RESID 30 (K): HA 4.237 4.237 4.131 0.106 RESID 30 (K): CA 57.342 57.342 58.687 -1.345 RESID 30 (K): CB 30.533 30.533 32.378 -1.845 RESID 30 (K): H 7.704 7.704 7.834 -0.130 RESID 31 (L): N 121.657 121.657 121.015 0.642 RESID 31 (L): HA 4.295 4.295 4.050 0.245 RESID 31 (L): CA 57.282 57.282 57.968 -0.686 RESID 31 (L): CB 42.192 42.192 42.258 -0.065 RESID 31 (L): H 7.948 7.948 7.951 -0.003 RESID 32 (E): N 123.295 123.295 118.430 4.865 RESID 32 (E): HA 4.354 4.354 3.973 0.381 RESID 32 (E): CA 59.304 59.304 58.828 0.476 RESID 32 (E): CB 29.339 29.339 29.024 0.315 RESID 32 (E): H 8.714 8.714 8.073 0.641 RESID 33 (E): N 118.296 118.296 119.881 -1.585 RESID 33 (E): HA 3.986 3.986 4.096 -0.110 RESID 33 (E): CA 59.142 59.142 58.791 0.351 RESID 33 (E): CB 29.602 29.602 29.544 0.058 RESID 33 (E): H 7.470 7.470 7.956 -0.486 RESID 34 (S): N 112.266 112.266 114.733 -2.467 RESID 34 (S): CA 61.150 61.150 61.033 0.117 RESID 34 (S): CB 63.578 63.578 63.295 0.283 RESID 34 (S): H 8.054 8.054 7.798 0.256 RESID 35 (E): N 116.449 116.449 119.672 -3.223 RESID 35 (E): HA 4.367 4.367 4.367 -0.000 RESID 35 (E): CA 55.056 55.056 56.444 -1.388 RESID 35 (E): CB 30.544 30.544 30.116 0.428 RESID 35 (E): H 8.908 8.908 7.767 1.141 RESID 36 (G): N 108.168 108.168 108.772 -0.604 RESID 36 (G): CA 46.424 46.424 46.123 0.301 RESID 36 (G): H 7.930 7.930 8.027 -0.097 RESID 37 (I): N 120.326 120.326 116.998 3.328 RESID 37 (I): CA 56.730 56.730 57.651 -0.921 RESID 37 (I): CB 41.219 41.219 39.306 1.913 RESID 37 (I): H 6.446 6.446 7.251 -0.805 RESID 38 (P): HA 4.176 4.176 4.613 -0.437 RESID 38 (P): CA 63.018 63.018 62.549 0.469 RESID 38 (P): CB 32.159 32.159 32.751 -0.592 RESID 39 (G): N 111.710 111.710 109.471 2.239 RESID 39 (G): CA 47.606 47.606 46.607 0.999 RESID 39 (G): H 9.228 9.228 8.823 0.405 RESID 40 (N): N 114.967 114.967 114.653 0.314 RESID 40 (N): HA 4.512 4.512 4.695 -0.183 RESID 40 (N): CA 54.473 54.473 53.473 1.000 RESID 40 (N): CB 36.510 36.510 38.214 -1.704 RESID 40 (N): H 8.325 8.325 8.245 0.080 RESID 41 (M): N 118.446 118.446 119.363 -0.917 RESID 41 (M): HA 4.557 4.557 4.487 0.070 RESID 41 (M): CA 54.886 54.886 56.075 -1.189 RESID 41 (M): CB 32.632 32.632 33.953 -1.321 RESID 41 (M): H 8.247 8.247 8.012 0.235 RESID 42 (I): N 119.569 119.569 117.164 2.405 RESID 42 (I): HA 4.096 4.096 3.784 0.312 RESID 42 (I): CA 62.749 62.749 61.595 1.154 RESID 42 (I): CB 39.436 39.436 34.874 4.562 RESID 42 (I): H 7.422 7.422 7.854 -0.432 RESID 43 (R): N 127.179 127.179 121.178 6.001 RESID 43 (R): HA 4.580 4.580 4.563 0.017 RESID 43 (R): CA 53.962 53.962 54.720 -0.758 RESID 43 (R): CB 31.029 31.029 32.249 -1.220 RESID 43 (R): H 8.967 8.967 7.832 1.135 RESID 44 (L): N 122.639 122.639 122.438 0.201 RESID 44 (L): HA 5.407 5.407 5.280 0.127 RESID 44 (L): CA 52.695 52.695 53.450 -0.755 RESID 44 (L): CB 46.655 46.655 44.198 2.457 RESID 44 (L): H 8.603 8.603 8.473 0.130 RESID 45 (V): N 121.931 121.931 118.938 2.993 RESID 45 (V): HA 4.708 4.708 4.800 -0.092 RESID 45 (V): CA 60.583 60.583 61.300 -0.717 RESID 45 (V): CB 34.601 34.601 33.403 1.198 RESID 45 (V): H 8.960 8.960 8.253 0.707 RESID 46 (Y): N 126.384 126.384 128.731 -2.347 RESID 46 (Y): HA 5.089 5.089 4.819 0.270 RESID 46 (Y): CA 56.075 56.075 56.525 -0.450 RESID 46 (Y): CB 41.669 41.669 39.813 1.856 RESID 46 (Y): H 8.879 8.879 8.873 0.006 RESID 47 (Q): N 127.041 127.041 128.041 -1.000 RESID 47 (Q): HA 3.656 3.656 4.046 -0.390 RESID 47 (Q): CA 56.274 56.274 56.576 -0.302 RESID 47 (Q): CB 25.441 25.441 27.199 -1.758 RESID 47 (Q): H 9.323 9.323 9.442 -0.119 RESID 48 (G): N 102.991 102.991 101.994 0.997 RESID 48 (G): CA 45.373 45.373 45.270 0.103 RESID 48 (G): H 8.358 8.358 8.549 -0.191 RESID 49 (K): N 121.595 121.595 120.834 0.761 RESID 49 (K): HA 4.617 4.617 4.644 -0.027 RESID 49 (K): CA 54.340 54.340 55.047 -0.707 RESID 49 (K): CB 34.201 34.201 34.623 -0.422 RESID 49 (K): H 7.819 7.819 7.995 -0.176 RESID 50 (Q): N 122.484 122.484 119.712 2.772 RESID 50 (Q): HA 4.585 4.585 4.687 -0.102 RESID 50 (Q): CA 55.778 55.778 54.610 1.168 RESID 50 (Q): CB 28.701 28.701 31.051 -2.350 RESID 50 (Q): H 8.757 8.757 8.449 0.308 RESID 51 (L): N 125.130 125.130 120.057 5.073 RESID 51 (L): HA 4.300 4.300 4.012 0.288 RESID 51 (L): CA 54.139 54.139 55.211 -1.072 RESID 51 (L): CB 42.225 42.225 41.242 0.983 RESID 51 (L): H 8.442 8.442 8.972 -0.530 RESID 52 (E): N 122.551 122.551 121.524 1.027 RESID 52 (E): HA 4.459 4.459 4.486 -0.027 RESID 52 (E): CA 56.110 56.110 56.644 -0.534 RESID 52 (E): CB 31.046 31.046 30.282 0.764 RESID 52 (E): H 8.125 8.125 8.828 -0.703 RESID 53 (D): N 122.235 122.235 122.118 0.117 RESID 53 (D): HA 4.145 4.145 4.366 -0.221 RESID 53 (D): CA 57.699 57.699 57.726 -0.027 RESID 53 (D): CB 41.011 41.011 40.771 0.240 RESID 53 (D): H 8.346 8.346 8.673 -0.327 RESID 54 (E): N 113.128 113.128 116.693 -3.565 RESID 54 (E): HA 4.315 4.315 4.119 0.196 RESID 54 (E): CA 57.336 57.336 58.325 -0.989 RESID 54 (E): CB 29.042 29.042 29.458 -0.416 RESID 54 (E): H 8.756 8.756 8.574 0.182 RESID 55 (K): N 119.869 119.869 119.313 0.556 RESID 55 (K): HA 4.251 4.251 4.397 -0.146 RESID 55 (K): CA 55.957 55.957 54.637 1.320 RESID 55 (K): CB 32.944 32.944 31.478 1.466 RESID 55 (K): H 7.677 7.677 7.745 -0.068 RESID 56 (R): N 117.724 117.724 120.209 -2.485 RESID 56 (R): HA 4.724 4.724 4.177 0.547 RESID 56 (R): CB 31.120 31.120 28.736 2.384 RESID 56 (R): H 8.797 8.797 7.672 1.125 RESID 57 (L): N 123.223 123.223 121.740 1.483 RESID 57 (L): HA 4.038 4.038 4.211 -0.173 RESID 57 (L): CA 59.424 59.424 57.404 2.020 RESID 57 (L): CB 40.398 40.398 41.697 -1.299 RESID 57 (L): H 8.728 8.728 8.416 0.312 RESID 58 (K): N 114.073 114.073 118.562 -4.489 RESID 58 (K): HA 4.409 4.409 3.992 0.417 RESID 58 (K): CA 57.834 57.834 59.170 -1.336 RESID 58 (K): CB 31.124 31.124 31.606 -0.482 RESID 58 (K): H 8.681 8.681 8.254 0.427 RESID 59 (D): N 120.640 120.640 118.859 1.781 RESID 59 (D): HA 4.419 4.419 4.549 -0.130 RESID 59 (D): CA 56.506 56.506 55.874 0.631 RESID 59 (D): CB 40.048 40.048 40.860 -0.812 RESID 59 (D): H 7.862 7.862 8.181 -0.319 RESID 60 (Y): N 117.775 117.775 120.778 -3.003 RESID 60 (Y): HA 4.616 4.616 4.300 0.316 RESID 60 (Y): CA 58.150 58.150 60.549 -2.399 RESID 60 (Y): CB 39.329 39.329 38.876 0.453 RESID 60 (Y): H 7.545 7.545 8.038 -0.493 RESID 61 (Q): N 117.450 117.450 116.263 1.187 RESID 61 (Q): HA 4.183 4.183 4.119 0.064 RESID 61 (Q): CA 56.617 56.617 56.750 -0.133 RESID 61 (Q): CB 26.578 26.578 28.310 -1.732 RESID 61 (Q): H 8.155 8.155 7.733 0.422 RESID 62 (M): N 120.193 120.193 117.561 2.632 RESID 62 (M): HA 4.470 4.470 4.441 0.029 RESID 62 (M): CA 55.767 55.767 55.661 0.106 RESID 62 (M): CB 33.105 33.105 32.701 0.404 RESID 62 (M): H 7.997 7.997 7.401 0.596 RESID 63 (S): N 116.722 116.722 112.346 4.376 RESID 63 (S): HA 4.530 4.530 4.197 0.333 RESID 63 (S): CA 57.654 57.654 59.504 -1.849 RESID 63 (S): CB 64.803 64.803 62.301 2.502 RESID 63 (S): H 8.073 8.073 8.651 -0.578 RESID 64 (A): N 123.286 123.286 120.524 2.762 RESID 64 (A): HA 4.256 4.256 4.448 -0.192 RESID 64 (A): CA 53.566 53.566 52.018 1.548 RESID 64 (A): CB 18.242 18.242 19.501 -1.259 RESID 64 (A): H 8.492 8.492 8.029 0.463 RESID 65 (G): N 110.294 110.294 107.816 2.478 RESID 65 (G): CA 45.127 45.127 44.511 0.616 RESID 65 (G): H 8.907 8.907 8.123 0.784 RESID 66 (A): N 123.229 123.229 129.025 -5.796 RESID 66 (A): HA 4.288 4.288 4.257 0.031 RESID 66 (A): CA 52.876 52.876 52.205 0.671 RESID 66 (A): CB 19.826 19.826 19.450 0.376 RESID 66 (A): H 7.572 7.572 8.691 -1.119 RESID 67 (T): N 116.161 116.161 115.432 0.729 RESID 67 (T): HA 5.060 5.060 4.424 0.636 RESID 67 (T): CA 61.493 61.493 59.870 1.623 RESID 67 (T): CB 71.022 71.022 70.842 0.180 RESID 67 (T): H 8.253 8.253 8.611 -0.358 RESID 68 (F): N 124.518 124.518 125.969 -1.451 RESID 68 (F): HA 5.369 5.369 5.194 0.175 RESID 68 (F): CA 54.013 54.013 56.373 -2.360 RESID 68 (F): CB 40.893 40.893 41.812 -0.919 RESID 68 (F): H 8.989 8.989 8.361 0.628 RESID 69 (H): N 120.835 120.835 126.392 -5.557 RESID 69 (H): HA 5.146 5.146 4.832 0.314 RESID 69 (H): CA 56.131 56.131 54.704 1.427 RESID 69 (H): CB 31.584 31.584 31.961 -0.377 RESID 69 (H): H 9.300 9.300 8.599 0.701 RESID 70 (M): N 122.731 122.731 122.552 0.179 RESID 70 (M): HA 5.199 5.199 4.639 0.560 RESID 70 (M): CA 54.683 54.683 54.726 -0.043 RESID 70 (M): CB 35.426 35.426 36.024 -0.598 RESID 70 (M): H 8.563 8.563 8.236 0.327 RESID 71 (V): N 128.801 128.801 126.052 2.749 RESID 71 (V): HA 4.277 4.277 4.426 -0.149 RESID 71 (V): CA 61.343 61.343 59.759 1.584 RESID 71 (V): CB 34.656 34.656 33.364 1.292 RESID 71 (V): H 9.118 9.118 8.543 0.575 RESID 72 (V): N 125.528 125.528 129.605 -4.077 RESID 72 (V): HA 4.618 4.618 4.202 0.416 RESID 72 (V): CA 61.485 61.485 61.748 -0.264 RESID 72 (V): CB 32.311 32.311 31.127 1.184 RESID 72 (V): H 8.544 8.544 8.426 0.118 RESID 73 (A): N 131.664 131.664 130.840 0.824 RESID 73 (A): HA 4.323 4.323 4.676 -0.353 RESID 73 (A): CA 51.746 51.746 51.760 -0.014 RESID 73 (A): CB 19.445 19.445 18.783 0.662 RESID 73 (A): H 8.957 8.957 8.651 0.306 RESID 74 (L): N 120.722 120.722 121.803 -1.081 RESID 74 (L): HA 4.279 4.279 4.421 -0.142 RESID 74 (L): CA 55.191 55.191 54.867 0.324 RESID 74 (L): CB 42.356 42.356 42.509 -0.153 RESID 74 (L): H 8.193 8.193 8.580 -0.387 RESID 75 (R): N 121.022 121.022 117.697 3.325 RESID 75 (R): HA 4.294 4.294 4.055 0.239 RESID 75 (R): CA 55.604 55.604 56.772 -1.168 RESID 75 (R): CB 30.856 30.856 29.748 1.108 RESID 75 (R): H 8.207 8.207 8.015 0.192 RESID 76 (A): N 125.815 125.815 121.281 4.534 RESID 76 (A): HA 4.278 4.278 4.444 -0.166 RESID 76 (A): CA 52.478 52.478 52.094 0.384 RESID 76 (A): CB 18.813 18.813 20.212 -1.399 RESID 76 (A): H 8.471 8.471 8.239 0.232 RESID 77 (G): N 109.110 109.110 107.398 1.712 RESID 77 (G): CA 45.336 45.336 45.361 -0.025 RESID 77 (G): H 8.506 8.506 9.625 -1.119 N HA C CA CB H RESID 3 (L): 4.767 -0.152 ----- -0.229 -1.537 0.143 RESID 4 (K): -2.167 0.054 ----- -0.179 0.506 -0.047 RESID 5 (V): 0.282 -0.237 ----- 0.445 0.710 0.711 RESID 6 (K): 3.113 0.141 ----- 0.799 -1.317 0.588 RESID 7 (T): -0.337 0.432 ----- 0.460 0.634 0.812 RESID 8 (V): -3.968 0.103 ----- 0.456 -0.907 0.280 RESID 9 (S): 0.459 0.093 ----- -0.771 0.142 0.007 RESID 10 (N): -2.455 -0.279 ----- 0.136 -1.131 0.400 RESID 11 (K): 0.740 -0.149 ----- 1.128 0.432 -0.384 RESID 12 (V): 0.127 0.166 ----- 0.084 -0.387 0.485 RESID 13 (I): 2.927 -0.269 ----- 1.052 0.833 0.550 RESID 14 (Q): -2.084 0.220 ----- 0.056 0.140 0.285 RESID 15 (I): 5.227 -0.119 ----- 0.108 -1.240 0.984 RESID 16 (T): 0.620 0.413 ----- 0.082 1.020 0.619 RESID 17 (S): -5.127 -0.163 ----- -0.720 0.344 -0.764 RESID 18 (L): -2.885 0.026 ----- -0.300 -2.123 1.063 RESID 19 (T): -2.356 0.450 ----- -1.539 1.697 0.837 RESID 20 (D): 1.527 -0.257 ----- 2.189 -1.939 0.404 RESID 21 (D): -2.338 0.113 ----- -2.303 0.298 -0.633 RESID 22 (N): 4.005 0.098 ----- 1.602 0.222 -0.712 RESID 23 (T): -6.465 1.350 ----- -5.836 4.334 1.031 RESID 24 (I): -1.976 -0.175 ----- -3.529 -4.507 0.352 RESID 25 (A): 0.999 -0.286 ----- 0.624 0.008 1.249 RESID 26 (E): 0.949 -0.140 ----- 0.243 -0.522 -0.567 RESID 27 (L): 3.773 0.005 ----- 0.919 -2.026 0.355 RESID 28 (K): 1.091 -0.336 ----- 1.872 0.035 0.070 RESID 29 (G): -1.875 ----- ----- 0.176 ----- -0.313 RESID 30 (K): -0.894 0.106 ----- -1.345 -1.845 -0.130 RESID 31 (L): 0.642 0.245 ----- -0.686 -0.065 -0.003 RESID 32 (E): 4.865 0.381 ----- 0.476 0.315 0.641 RESID 33 (E): -1.585 -0.110 ----- 0.351 0.058 -0.486 RESID 34 (S): -2.467 ----- ----- 0.117 0.283 0.256 RESID 35 (E): -3.223 -0.000 ----- -1.388 0.428 1.141 RESID 36 (G): -0.604 ----- ----- 0.301 ----- -0.097 RESID 37 (I): 3.328 ----- ----- -0.921 1.913 -0.805 RESID 38 (P): ----- -0.437 ----- 0.469 -0.592 ----- RESID 39 (G): 2.239 ----- ----- 0.999 ----- 0.405 RESID 40 (N): 0.314 -0.183 ----- 1.000 -1.704 0.080 RESID 41 (M): -0.917 0.070 ----- -1.189 -1.321 0.235 RESID 42 (I): 2.405 0.312 ----- 1.154 4.562 -0.432 RESID 43 (R): 6.001 0.017 ----- -0.758 -1.220 1.135 RESID 44 (L): 0.201 0.127 ----- -0.755 2.457 0.130 RESID 45 (V): 2.993 -0.092 ----- -0.717 1.198 0.707 RESID 46 (Y): -2.347 0.270 ----- -0.450 1.856 0.006 RESID 47 (Q): -1.000 -0.390 ----- -0.302 -1.758 -0.119 RESID 48 (G): 0.997 ----- ----- 0.103 ----- -0.191 RESID 49 (K): 0.761 -0.027 ----- -0.707 -0.422 -0.176 RESID 50 (Q): 2.772 -0.102 ----- 1.168 -2.350 0.308 RESID 51 (L): 5.073 0.288 ----- -1.072 0.983 -0.530 RESID 52 (E): 1.027 -0.027 ----- -0.534 0.764 -0.703 RESID 53 (D): 0.117 -0.221 ----- -0.027 0.240 -0.327 RESID 54 (E): -3.565 0.196 ----- -0.989 -0.416 0.182 RESID 55 (K): 0.556 -0.146 ----- 1.320 1.466 -0.068 RESID 56 (R): -2.485 0.547 ----- ----- 2.384 1.125 RESID 57 (L): 1.483 -0.173 ----- 2.020 -1.299 0.312 RESID 58 (K): -4.489 0.417 ----- -1.336 -0.482 0.427 RESID 59 (D): 1.781 -0.130 ----- 0.631 -0.812 -0.319 RESID 60 (Y): -3.003 0.316 ----- -2.399 0.453 -0.493 RESID 61 (Q): 1.187 0.064 ----- -0.133 -1.732 0.422 RESID 62 (M): 2.632 0.029 ----- 0.106 0.404 0.596 RESID 63 (S): 4.376 0.333 ----- -1.849 2.502 -0.578 RESID 64 (A): 2.762 -0.192 ----- 1.548 -1.259 0.463 RESID 65 (G): 2.478 ----- ----- 0.616 ----- 0.784 RESID 66 (A): -5.796 0.031 ----- 0.671 0.376 -1.119 RESID 67 (T): 0.729 0.636 ----- 1.623 0.180 -0.358 RESID 68 (F): -1.451 0.175 ----- -2.360 -0.919 0.628 RESID 69 (H): -5.557 0.314 ----- 1.427 -0.377 0.701 RESID 70 (M): 0.179 0.560 ----- -0.043 -0.598 0.327 RESID 71 (V): 2.749 -0.149 ----- 1.584 1.292 0.575 RESID 72 (V): -4.077 0.416 ----- -0.264 1.184 0.118 RESID 73 (A): 0.824 -0.353 ----- -0.014 0.662 0.306 RESID 74 (L): -1.081 -0.142 ----- 0.324 -0.153 -0.387 RESID 75 (R): 3.325 0.239 ----- -1.168 1.108 0.192 RESID 76 (A): 4.534 -0.166 ----- 0.384 -1.399 0.232 RESID 77 (G): 1.712 ----- ----- -0.025 ----- -1.119 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 75 Average Difference: -0.266 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 79 Average Difference: -0.040 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 75 Average Difference: 0.063 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 70 Average Difference: 0.028 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 75 Average Difference: -0.165 +/- 0.556 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 122.721 2.421 RESID 2 (L): HA 4.474 4.474 5.073 -0.599 RESID 2 (L): CA 55.275 55.275 53.901 1.374 RESID 2 (L): CB 41.902 41.902 44.094 -2.192 RESID 2 (L): H 8.251 8.251 7.672 0.579 RESID 3 (L): N 126.326 126.326 121.266 5.060 RESID 3 (L): HA 4.796 4.796 4.963 -0.167 RESID 3 (L): CA 53.043 53.043 53.323 -0.280 RESID 3 (L): CB 44.508 44.508 46.115 -1.607 RESID 3 (L): H 8.307 8.307 8.317 -0.010 RESID 4 (K): N 121.349 121.349 123.807 -2.458 RESID 4 (K): HA 5.080 5.080 5.053 0.027 RESID 4 (K): CA 54.632 54.632 54.528 0.104 RESID 4 (K): CB 34.425 34.425 34.308 0.117 RESID 4 (K): H 8.428 8.428 8.568 -0.140 RESID 5 (V): N 122.408 122.408 122.886 -0.478 RESID 5 (V): HA 4.688 4.688 5.059 -0.371 RESID 5 (V): CA 60.326 60.326 59.209 1.117 RESID 5 (V): CB 33.830 33.830 32.934 0.896 RESID 5 (V): H 9.088 9.088 8.398 0.690 RESID 6 (K): N 127.778 127.778 124.312 3.466 RESID 6 (K): HA 5.352 5.352 5.223 0.129 RESID 6 (K): CA 54.675 54.675 54.097 0.578 RESID 6 (K): CB 34.184 34.184 35.370 -1.185 RESID 6 (K): H 9.029 9.029 8.487 0.542 RESID 7 (T): N 116.723 116.723 116.749 -0.026 RESID 7 (T): HA 4.860 4.860 4.400 0.460 RESID 7 (T): CA 60.392 60.392 59.467 0.925 RESID 7 (T): CB 71.189 71.189 70.635 0.554 RESID 7 (T): H 8.790 8.790 8.089 0.701 RESID 8 (V): N 119.340 119.340 123.271 -3.931 RESID 8 (V): HA 4.103 4.103 4.018 0.085 RESID 8 (V): CA 64.712 64.712 64.380 0.332 RESID 8 (V): CB 31.160 31.160 31.603 -0.443 RESID 8 (V): H 8.872 8.872 8.624 0.248 RESID 9 (S): N 114.630 114.630 113.378 1.252 RESID 9 (S): HA 4.513 4.513 4.434 0.079 RESID 9 (S): CA 57.913 57.913 58.497 -0.584 RESID 9 (S): CB 63.243 63.243 63.037 0.206 RESID 9 (S): H 7.859 7.859 7.765 0.094 RESID 10 (N): N 115.509 115.509 117.878 -2.369 RESID 10 (N): HA 4.192 4.192 4.479 -0.287 RESID 10 (N): CA 54.961 54.961 54.643 0.318 RESID 10 (N): CB 36.295 36.295 37.724 -1.429 RESID 10 (N): H 8.229 8.229 7.835 0.394 RESID 11 (K): N 120.345 120.345 119.980 0.365 RESID 11 (K): HA 4.255 4.255 4.402 -0.147 RESID 11 (K): CA 56.347 56.347 55.222 1.125 RESID 11 (K): CB 32.936 32.936 32.612 0.324 RESID 11 (K): H 7.315 7.315 7.706 -0.391 RESID 12 (V): N 125.270 125.270 125.006 0.264 RESID 12 (V): HA 4.637 4.637 4.536 0.101 RESID 12 (V): CA 61.749 61.749 61.511 0.238 RESID 12 (V): CB 32.192 32.192 32.419 -0.227 RESID 12 (V): H 8.576 8.576 8.086 0.490 RESID 13 (I): N 130.928 130.928 128.353 2.575 RESID 13 (I): HA 4.153 4.153 4.396 -0.243 RESID 13 (I): CA 60.445 60.445 59.395 1.050 RESID 13 (I): CB 40.195 40.195 39.109 1.086 RESID 13 (I): H 9.486 9.486 8.867 0.619 RESID 14 (Q): N 124.762 124.762 127.133 -2.371 RESID 14 (Q): HA 5.062 5.062 4.863 0.199 RESID 14 (Q): CA 54.795 54.795 54.597 0.198 RESID 14 (Q): CB 29.601 29.601 29.254 0.347 RESID 14 (Q): H 8.803 8.803 8.545 0.258 RESID 15 (I): N 126.010 126.010 121.086 4.924 RESID 15 (I): HA 4.513 4.513 4.628 -0.115 RESID 15 (I): CA 59.639 59.639 59.684 -0.045 RESID 15 (I): CB 39.171 39.171 40.428 -1.257 RESID 15 (I): H 9.076 9.076 8.138 0.938 RESID 16 (T): N 118.074 118.074 117.535 0.539 RESID 16 (T): HA 4.904 4.904 4.596 0.308 RESID 16 (T): CA 61.462 61.462 61.527 -0.065 RESID 16 (T): CB 69.657 69.657 68.358 1.299 RESID 16 (T): H 9.047 9.047 8.449 0.598 RESID 17 (S): N 113.130 113.130 118.678 -5.548 RESID 17 (S): HA 4.440 4.440 4.637 -0.197 RESID 17 (S): CA 58.002 58.002 58.601 -0.599 RESID 17 (S): CB 64.268 64.268 63.444 0.824 RESID 17 (S): H 7.330 7.330 8.110 -0.780 RESID 18 (L): N 123.241 123.241 125.969 -2.728 RESID 18 (L): HA 4.739 4.739 4.708 0.031 RESID 18 (L): CA 53.858 53.858 54.069 -0.211 RESID 18 (L): CB 42.490 42.490 44.730 -2.240 RESID 18 (L): H 8.728 8.728 7.698 1.030 RESID 19 (T): N 111.915 111.915 114.479 -2.564 RESID 19 (T): HA 4.816 4.816 4.327 0.489 RESID 19 (T): CA 59.575 59.575 61.051 -1.476 RESID 19 (T): CB 72.043 72.043 70.194 1.849 RESID 19 (T): H 9.363 9.363 8.503 0.860 RESID 20 (D): N 117.183 117.183 115.534 1.649 RESID 20 (D): HA 4.333 4.333 4.605 -0.272 RESID 20 (D): CA 55.729 55.729 53.290 2.439 RESID 20 (D): CB 39.382 39.382 41.094 -1.712 RESID 20 (D): H 8.785 8.785 8.318 0.467 RESID 21 (D): N 116.327 116.327 119.461 -3.134 RESID 21 (D): HA 4.674 4.674 4.600 0.074 RESID 21 (D): CA 54.770 54.770 56.498 -1.728 RESID 21 (D): CB 42.294 42.294 42.082 0.212 RESID 21 (D): H 7.775 7.775 8.365 -0.590 RESID 22 (N): N 117.269 117.269 113.486 3.783 RESID 22 (N): HA 4.892 4.892 4.803 0.089 RESID 22 (N): CA 55.810 55.810 54.279 1.531 RESID 22 (N): CB 41.101 41.101 41.231 -0.130 RESID 22 (N): H 7.829 7.829 8.467 -0.638 RESID 23 (T): N 108.639 108.639 114.636 -5.997 RESID 23 (T): HA 5.206 5.206 3.835 1.371 RESID 23 (T): CA 59.830 59.830 66.117 -6.287 RESID 23 (T): CB 72.396 72.396 67.625 4.771 RESID 23 (T): H 9.145 9.145 8.090 1.055 RESID 24 (I): N 120.336 120.336 122.996 -2.660 RESID 24 (I): HA 3.686 3.686 3.705 -0.019 RESID 24 (I): CA 61.580 61.580 65.131 -3.551 RESID 24 (I): CB 33.344 33.344 37.578 -4.234 RESID 24 (I): H 8.477 8.477 8.160 0.317 RESID 25 (A): N 123.489 123.489 122.319 1.170 RESID 25 (A): HA 3.871 3.871 4.116 -0.245 RESID 25 (A): CA 55.956 55.956 55.295 0.661 RESID 25 (A): CB 18.160 18.160 18.009 0.151 RESID 25 (A): H 8.951 8.951 7.671 1.280 RESID 26 (E): N 120.101 120.101 119.434 0.667 RESID 26 (E): HA 4.015 4.015 4.154 -0.139 RESID 26 (E): CA 59.351 59.351 59.203 0.148 RESID 26 (E): CB 28.722 28.722 29.297 -0.576 RESID 26 (E): H 7.988 7.988 8.469 -0.481 RESID 27 (L): N 124.025 124.025 120.372 3.653 RESID 27 (L): HA 4.033 4.033 4.085 -0.052 RESID 27 (L): CA 58.662 58.662 57.837 0.825 RESID 27 (L): CB 40.157 40.157 41.706 -1.549 RESID 27 (L): H 8.083 8.083 7.882 0.201 RESID 28 (K): N 119.471 119.471 118.634 0.837 RESID 28 (K): HA 3.799 3.799 4.136 -0.337 RESID 28 (K): CA 61.510 61.510 59.721 1.789 RESID 28 (K): CB 31.848 31.848 31.794 0.054 RESID 28 (K): H 8.746 8.746 8.695 0.051 RESID 29 (G): N 106.034 106.034 107.871 -1.837 RESID 29 (G): CA 47.042 47.042 46.873 0.169 RESID 29 (G): H 8.096 8.096 8.478 -0.382 RESID 30 (K): N 121.196 121.196 122.017 -0.821 RESID 30 (K): HA 4.237 4.237 4.128 0.109 RESID 30 (K): CA 57.342 57.342 58.583 -1.241 RESID 30 (K): CB 30.533 30.533 32.317 -1.784 RESID 30 (K): H 7.704 7.704 7.839 -0.135 RESID 31 (L): N 121.657 121.657 120.800 0.857 RESID 31 (L): HA 4.295 4.295 3.996 0.299 RESID 31 (L): CA 57.282 57.282 58.097 -0.815 RESID 31 (L): CB 42.192 42.192 42.085 0.107 RESID 31 (L): H 7.948 7.948 7.955 -0.007 RESID 32 (E): N 123.295 123.295 118.446 4.849 RESID 32 (E): HA 4.354 4.354 3.979 0.375 RESID 32 (E): CA 59.304 59.304 58.832 0.472 RESID 32 (E): CB 29.339 29.339 29.028 0.311 RESID 32 (E): H 8.714 8.714 8.054 0.660 RESID 33 (E): N 118.296 118.296 119.367 -1.071 RESID 33 (E): HA 3.986 3.986 4.104 -0.118 RESID 33 (E): CA 59.142 59.142 58.669 0.473 RESID 33 (E): CB 29.602 29.602 29.467 0.135 RESID 33 (E): H 7.470 7.470 7.926 -0.456 RESID 34 (S): N 112.266 112.266 114.437 -2.171 RESID 34 (S): CA 61.150 61.150 61.006 0.144 RESID 34 (S): CB 63.578 63.578 63.265 0.313 RESID 34 (S): H 8.054 8.054 7.743 0.311 RESID 35 (E): N 116.449 116.449 118.821 -2.372 RESID 35 (E): HA 4.367 4.367 4.373 -0.006 RESID 35 (E): CA 55.056 55.056 56.649 -1.593 RESID 35 (E): CB 30.544 30.544 30.278 0.266 RESID 35 (E): H 8.908 8.908 7.789 1.119 RESID 36 (G): N 108.168 108.168 108.457 -0.289 RESID 36 (G): CA 46.424 46.424 46.119 0.305 RESID 36 (G): H 7.930 7.930 7.678 0.252 RESID 37 (I): N 120.326 120.326 116.744 3.582 RESID 37 (I): CA 56.730 56.730 57.560 -0.830 RESID 37 (I): CB 41.219 41.219 39.328 1.891 RESID 37 (I): H 6.446 6.446 7.234 -0.788 RESID 38 (P): HA 4.176 4.176 4.611 -0.435 RESID 38 (P): CA 63.018 63.018 62.591 0.427 RESID 38 (P): CB 32.159 32.159 32.654 -0.495 RESID 39 (G): N 111.710 111.710 109.079 2.631 RESID 39 (G): CA 47.606 47.606 46.603 1.003 RESID 39 (G): H 9.228 9.228 8.883 0.345 RESID 40 (N): N 114.967 114.967 114.407 0.560 RESID 40 (N): HA 4.512 4.512 4.690 -0.178 RESID 40 (N): CA 54.473 54.473 53.540 0.933 RESID 40 (N): CB 36.510 36.510 38.405 -1.895 RESID 40 (N): H 8.325 8.325 7.887 0.438 RESID 41 (M): N 118.446 118.446 118.858 -0.412 RESID 41 (M): HA 4.557 4.557 4.499 0.058 RESID 41 (M): CA 54.886 54.886 56.712 -1.826 RESID 41 (M): CB 32.632 32.632 33.852 -1.220 RESID 41 (M): H 8.247 8.247 7.906 0.341 RESID 42 (I): N 119.569 119.569 116.087 3.482 RESID 42 (I): HA 4.096 4.096 3.798 0.298 RESID 42 (I): CA 62.749 62.749 61.916 0.833 RESID 42 (I): CB 39.436 39.436 35.476 3.960 RESID 42 (I): H 7.422 7.422 7.945 -0.523 RESID 43 (R): N 127.179 127.179 122.250 4.929 RESID 43 (R): HA 4.580 4.580 4.648 -0.068 RESID 43 (R): CA 53.962 53.962 54.713 -0.751 RESID 43 (R): CB 31.029 31.029 31.992 -0.963 RESID 43 (R): H 8.967 8.967 7.794 1.173 RESID 44 (L): N 122.639 122.639 122.777 -0.138 RESID 44 (L): HA 5.407 5.407 5.333 0.074 RESID 44 (L): CA 52.695 52.695 53.498 -0.804 RESID 44 (L): CB 46.655 46.655 44.267 2.388 RESID 44 (L): H 8.603 8.603 8.436 0.167 RESID 45 (V): N 121.931 121.931 118.955 2.976 RESID 45 (V): HA 4.708 4.708 4.776 -0.068 RESID 45 (V): CA 60.583 60.583 61.310 -0.728 RESID 45 (V): CB 34.601 34.601 33.456 1.145 RESID 45 (V): H 8.960 8.960 8.307 0.653 RESID 46 (Y): N 126.384 126.384 128.451 -2.067 RESID 46 (Y): HA 5.089 5.089 4.807 0.282 RESID 46 (Y): CA 56.075 56.075 56.310 -0.235 RESID 46 (Y): CB 41.669 41.669 40.178 1.491 RESID 46 (Y): H 8.879 8.879 8.945 -0.066 RESID 47 (Q): N 127.041 127.041 128.242 -1.201 RESID 47 (Q): HA 3.656 3.656 3.787 -0.131 RESID 47 (Q): CA 56.274 56.274 56.416 -0.142 RESID 47 (Q): CB 25.441 25.441 27.393 -1.952 RESID 47 (Q): H 9.323 9.323 9.175 0.148 RESID 48 (G): N 102.991 102.991 101.566 1.425 RESID 48 (G): CA 45.373 45.373 45.156 0.217 RESID 48 (G): H 8.358 8.358 8.583 -0.225 RESID 49 (K): N 121.595 121.595 120.241 1.354 RESID 49 (K): HA 4.617 4.617 4.717 -0.100 RESID 49 (K): CA 54.340 54.340 54.698 -0.358 RESID 49 (K): CB 34.201 34.201 34.892 -0.691 RESID 49 (K): H 7.819 7.819 7.928 -0.109 RESID 50 (Q): N 122.484 122.484 118.694 3.790 RESID 50 (Q): HA 4.585 4.585 4.746 -0.161 RESID 50 (Q): CA 55.778 55.778 54.268 1.510 RESID 50 (Q): CB 28.701 28.701 31.148 -2.447 RESID 50 (Q): H 8.757 8.757 8.152 0.605 RESID 51 (L): N 125.130 125.130 120.760 4.370 RESID 51 (L): HA 4.300 4.300 4.027 0.273 RESID 51 (L): CA 54.139 54.139 55.232 -1.093 RESID 51 (L): CB 42.225 42.225 41.143 1.082 RESID 51 (L): H 8.442 8.442 8.804 -0.362 RESID 52 (E): N 122.551 122.551 119.511 3.040 RESID 52 (E): HA 4.459 4.459 4.474 -0.015 RESID 52 (E): CA 56.110 56.110 56.495 -0.385 RESID 52 (E): CB 31.046 31.046 30.262 0.784 RESID 52 (E): H 8.125 8.125 8.525 -0.400 RESID 53 (D): N 122.235 122.235 121.996 0.239 RESID 53 (D): HA 4.145 4.145 4.288 -0.143 RESID 53 (D): CA 57.699 57.699 58.206 -0.507 RESID 53 (D): CB 41.011 41.011 40.763 0.248 RESID 53 (D): H 8.346 8.346 8.680 -0.334 RESID 54 (E): N 113.128 113.128 116.979 -3.851 RESID 54 (E): HA 4.315 4.315 4.129 0.186 RESID 54 (E): CA 57.336 57.336 58.154 -0.818 RESID 54 (E): CB 29.042 29.042 29.586 -0.544 RESID 54 (E): H 8.756 8.756 8.515 0.241 RESID 55 (K): N 119.869 119.869 119.001 0.868 RESID 55 (K): HA 4.251 4.251 4.461 -0.210 RESID 55 (K): CA 55.957 55.957 54.799 1.158 RESID 55 (K): CB 32.944 32.944 31.686 1.258 RESID 55 (K): H 7.677 7.677 7.663 0.014 RESID 56 (R): N 117.724 117.724 120.200 -2.476 RESID 56 (R): HA 4.724 4.724 4.127 0.597 RESID 56 (R): CB 31.120 31.120 28.710 2.410 RESID 56 (R): H 8.797 8.797 7.652 1.145 RESID 57 (L): N 123.223 123.223 121.741 1.482 RESID 57 (L): HA 4.038 4.038 4.201 -0.163 RESID 57 (L): CA 59.424 59.424 57.427 1.997 RESID 57 (L): CB 40.398 40.398 41.694 -1.296 RESID 57 (L): H 8.728 8.728 8.410 0.318 RESID 58 (K): N 114.073 114.073 118.604 -4.531 RESID 58 (K): HA 4.409 4.409 4.018 0.391 RESID 58 (K): CA 57.834 57.834 59.205 -1.371 RESID 58 (K): CB 31.124 31.124 31.643 -0.519 RESID 58 (K): H 8.681 8.681 8.252 0.429 RESID 59 (D): N 120.640 120.640 119.094 1.546 RESID 59 (D): HA 4.419 4.419 4.661 -0.242 RESID 59 (D): CA 56.506 56.506 56.102 0.404 RESID 59 (D): CB 40.048 40.048 40.817 -0.769 RESID 59 (D): H 7.862 7.862 8.115 -0.253 RESID 60 (Y): N 117.775 117.775 121.044 -3.269 RESID 60 (Y): HA 4.616 4.616 4.318 0.298 RESID 60 (Y): CA 58.150 58.150 60.369 -2.219 RESID 60 (Y): CB 39.329 39.329 38.956 0.373 RESID 60 (Y): H 7.545 7.545 8.036 -0.491 RESID 61 (Q): N 117.450 117.450 117.802 -0.352 RESID 61 (Q): HA 4.183 4.183 4.089 0.094 RESID 61 (Q): CA 56.617 56.617 57.105 -0.488 RESID 61 (Q): CB 26.578 26.578 28.528 -1.950 RESID 61 (Q): H 8.155 8.155 7.721 0.434 RESID 62 (M): N 120.193 120.193 118.151 2.042 RESID 62 (M): HA 4.470 4.470 4.428 0.042 RESID 62 (M): CA 55.767 55.767 55.756 0.011 RESID 62 (M): CB 33.105 33.105 32.925 0.180 RESID 62 (M): H 7.997 7.997 7.473 0.524 RESID 63 (S): N 116.722 116.722 112.212 4.510 RESID 63 (S): HA 4.530 4.530 4.220 0.310 RESID 63 (S): CA 57.654 57.654 59.712 -2.058 RESID 63 (S): CB 64.803 64.803 62.254 2.549 RESID 63 (S): H 8.073 8.073 8.715 -0.642 RESID 64 (A): N 123.286 123.286 120.456 2.830 RESID 64 (A): HA 4.256 4.256 4.445 -0.189 RESID 64 (A): CA 53.566 53.566 52.053 1.513 RESID 64 (A): CB 18.242 18.242 19.254 -1.012 RESID 64 (A): H 8.492 8.492 8.065 0.427 RESID 65 (G): N 110.294 110.294 108.219 2.075 RESID 65 (G): CA 45.127 45.127 44.650 0.477 RESID 65 (G): H 8.907 8.907 7.976 0.931 RESID 66 (A): N 123.229 123.229 129.189 -5.960 RESID 66 (A): HA 4.288 4.288 4.317 -0.029 RESID 66 (A): CA 52.876 52.876 52.224 0.652 RESID 66 (A): CB 19.826 19.826 19.458 0.368 RESID 66 (A): H 7.572 7.572 8.499 -0.927 RESID 67 (T): N 116.161 116.161 115.801 0.360 RESID 67 (T): HA 5.060 5.060 5.026 0.034 RESID 67 (T): CA 61.493 61.493 60.200 1.293 RESID 67 (T): CB 71.022 71.022 71.250 -0.228 RESID 67 (T): H 8.253 8.253 8.816 -0.563 RESID 68 (F): N 124.518 124.518 126.155 -1.637 RESID 68 (F): HA 5.369 5.369 5.279 0.090 RESID 68 (F): CA 54.013 54.013 56.468 -2.455 RESID 68 (F): CB 40.893 40.893 41.879 -0.986 RESID 68 (F): H 8.989 8.989 8.524 0.465 RESID 69 (H): N 120.835 120.835 126.487 -5.652 RESID 69 (H): HA 5.146 5.146 4.863 0.283 RESID 69 (H): CA 56.131 56.131 54.696 1.435 RESID 69 (H): CB 31.584 31.584 31.994 -0.410 RESID 69 (H): H 9.300 9.300 8.652 0.648 RESID 70 (M): N 122.731 122.731 122.325 0.406 RESID 70 (M): HA 5.199 5.199 4.720 0.479 RESID 70 (M): CA 54.683 54.683 54.726 -0.043 RESID 70 (M): CB 35.426 35.426 36.117 -0.692 RESID 70 (M): H 8.563 8.563 8.192 0.371 RESID 71 (V): N 128.801 128.801 125.745 3.056 RESID 71 (V): HA 4.277 4.277 4.441 -0.164 RESID 71 (V): CA 61.343 61.343 60.154 1.189 RESID 71 (V): CB 34.656 34.656 33.936 0.720 RESID 71 (V): H 9.118 9.118 8.511 0.607 RESID 72 (V): N 125.528 125.528 129.720 -4.192 RESID 72 (V): HA 4.618 4.618 4.213 0.405 RESID 72 (V): CA 61.485 61.485 60.969 0.515 RESID 72 (V): CB 32.311 32.311 30.775 1.536 RESID 72 (V): H 8.544 8.544 8.463 0.080 RESID 73 (A): N 131.664 131.664 131.081 0.583 RESID 73 (A): HA 4.323 4.323 4.818 -0.495 RESID 73 (A): CA 51.746 51.746 51.474 0.272 RESID 73 (A): CB 19.445 19.445 18.407 1.038 RESID 73 (A): H 8.957 8.957 8.544 0.413 RESID 74 (L): N 120.722 120.722 119.091 1.631 RESID 74 (L): HA 4.279 4.279 4.572 -0.293 RESID 74 (L): CA 55.191 55.191 55.596 -0.405 RESID 74 (L): CB 42.356 42.356 42.307 0.049 RESID 74 (L): H 8.193 8.193 8.678 -0.485 RESID 75 (R): N 121.022 121.022 121.016 0.006 RESID 75 (R): HA 4.294 4.294 4.535 -0.241 RESID 75 (R): CA 55.604 55.604 55.575 0.029 RESID 75 (R): CB 30.856 30.856 30.765 0.091 RESID 75 (R): H 8.207 8.207 8.036 0.171 RESID 76 (A): N 125.815 125.815 121.541 4.274 RESID 76 (A): HA 4.278 4.278 4.524 -0.246 RESID 76 (A): CA 52.478 52.478 51.665 0.813 RESID 76 (A): CB 18.813 18.813 20.453 -1.640 RESID 76 (A): H 8.471 8.471 8.182 0.289 RESID 77 (G): N 109.110 109.110 107.517 1.593 RESID 77 (G): CA 45.336 45.336 45.244 0.092 RESID 77 (G): H 8.506 8.506 8.975 -0.469 N HA C CA CB H RESID 3 (L): 5.060 -0.167 ----- -0.280 -1.607 -0.010 RESID 4 (K): -2.458 0.027 ----- 0.104 0.117 -0.140 RESID 5 (V): -0.478 -0.371 ----- 1.117 0.896 0.690 RESID 6 (K): 3.466 0.129 ----- 0.578 -1.185 0.542 RESID 7 (T): -0.026 0.460 ----- 0.925 0.554 0.701 RESID 8 (V): -3.931 0.085 ----- 0.332 -0.443 0.248 RESID 9 (S): 1.252 0.079 ----- -0.584 0.206 0.094 RESID 10 (N): -2.369 -0.287 ----- 0.318 -1.429 0.394 RESID 11 (K): 0.365 -0.147 ----- 1.125 0.324 -0.391 RESID 12 (V): 0.264 0.101 ----- 0.238 -0.227 0.490 RESID 13 (I): 2.575 -0.243 ----- 1.050 1.086 0.619 RESID 14 (Q): -2.371 0.199 ----- 0.198 0.347 0.258 RESID 15 (I): 4.924 -0.115 ----- -0.045 -1.257 0.938 RESID 16 (T): 0.539 0.308 ----- -0.065 1.299 0.598 RESID 17 (S): -5.548 -0.197 ----- -0.599 0.824 -0.780 RESID 18 (L): -2.728 0.031 ----- -0.211 -2.240 1.030 RESID 19 (T): -2.564 0.489 ----- -1.476 1.849 0.860 RESID 20 (D): 1.649 -0.272 ----- 2.439 -1.712 0.467 RESID 21 (D): -3.134 0.074 ----- -1.728 0.212 -0.590 RESID 22 (N): 3.783 0.089 ----- 1.531 -0.130 -0.638 RESID 23 (T): -5.997 1.371 ----- -6.287 4.771 1.055 RESID 24 (I): -2.660 -0.019 ----- -3.551 -4.234 0.317 RESID 25 (A): 1.170 -0.245 ----- 0.661 0.151 1.280 RESID 26 (E): 0.667 -0.139 ----- 0.148 -0.576 -0.481 RESID 27 (L): 3.653 -0.052 ----- 0.825 -1.549 0.201 RESID 28 (K): 0.837 -0.337 ----- 1.789 0.054 0.051 RESID 29 (G): -1.837 ----- ----- 0.169 ----- -0.382 RESID 30 (K): -0.821 0.109 ----- -1.241 -1.784 -0.135 RESID 31 (L): 0.857 0.299 ----- -0.815 0.107 -0.007 RESID 32 (E): 4.849 0.375 ----- 0.472 0.311 0.660 RESID 33 (E): -1.071 -0.118 ----- 0.473 0.135 -0.456 RESID 34 (S): -2.171 ----- ----- 0.144 0.313 0.311 RESID 35 (E): -2.372 -0.006 ----- -1.593 0.266 1.119 RESID 36 (G): -0.289 ----- ----- 0.305 ----- 0.252 RESID 37 (I): 3.582 ----- ----- -0.830 1.891 -0.788 RESID 38 (P): ----- -0.435 ----- 0.427 -0.495 ----- RESID 39 (G): 2.631 ----- ----- 1.003 ----- 0.345 RESID 40 (N): 0.560 -0.178 ----- 0.933 -1.895 0.438 RESID 41 (M): -0.412 0.058 ----- -1.826 -1.220 0.341 RESID 42 (I): 3.482 0.298 ----- 0.833 3.960 -0.523 RESID 43 (R): 4.929 -0.068 ----- -0.751 -0.963 1.173 RESID 44 (L): -0.138 0.074 ----- -0.804 2.388 0.167 RESID 45 (V): 2.976 -0.068 ----- -0.728 1.145 0.653 RESID 46 (Y): -2.067 0.282 ----- -0.235 1.491 -0.066 RESID 47 (Q): -1.201 -0.131 ----- -0.142 -1.952 0.148 RESID 48 (G): 1.425 ----- ----- 0.217 ----- -0.225 RESID 49 (K): 1.354 -0.100 ----- -0.358 -0.691 -0.109 RESID 50 (Q): 3.790 -0.161 ----- 1.510 -2.447 0.605 RESID 51 (L): 4.370 0.273 ----- -1.093 1.082 -0.362 RESID 52 (E): 3.040 -0.015 ----- -0.385 0.784 -0.400 RESID 53 (D): 0.239 -0.143 ----- -0.507 0.248 -0.334 RESID 54 (E): -3.851 0.186 ----- -0.818 -0.544 0.241 RESID 55 (K): 0.868 -0.210 ----- 1.158 1.258 0.014 RESID 56 (R): -2.476 0.597 ----- ----- 2.410 1.145 RESID 57 (L): 1.482 -0.163 ----- 1.997 -1.296 0.318 RESID 58 (K): -4.531 0.391 ----- -1.371 -0.519 0.429 RESID 59 (D): 1.546 -0.242 ----- 0.404 -0.769 -0.253 RESID 60 (Y): -3.269 0.298 ----- -2.219 0.373 -0.491 RESID 61 (Q): -0.352 0.094 ----- -0.488 -1.950 0.434 RESID 62 (M): 2.042 0.042 ----- 0.011 0.180 0.524 RESID 63 (S): 4.510 0.310 ----- -2.058 2.549 -0.642 RESID 64 (A): 2.830 -0.189 ----- 1.513 -1.012 0.427 RESID 65 (G): 2.075 ----- ----- 0.477 ----- 0.931 RESID 66 (A): -5.960 -0.029 ----- 0.652 0.368 -0.927 RESID 67 (T): 0.360 0.034 ----- 1.293 -0.228 -0.563 RESID 68 (F): -1.637 0.090 ----- -2.455 -0.986 0.465 RESID 69 (H): -5.652 0.283 ----- 1.435 -0.410 0.648 RESID 70 (M): 0.406 0.479 ----- -0.043 -0.692 0.371 RESID 71 (V): 3.056 -0.164 ----- 1.189 0.720 0.607 RESID 72 (V): -4.192 0.405 ----- 0.515 1.536 0.080 RESID 73 (A): 0.583 -0.495 ----- 0.272 1.038 0.413 RESID 74 (L): 1.631 -0.293 ----- -0.405 0.049 -0.485 RESID 75 (R): 0.006 -0.241 ----- 0.029 0.091 0.171 RESID 76 (A): 4.274 -0.246 ----- 0.813 -1.640 0.289 RESID 77 (G): 1.593 ----- ----- 0.092 ----- -0.469 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 75 Average Difference: -0.259 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 79 Average Difference: -0.016 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 75 Average Difference: 0.039 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 70 Average Difference: 0.041 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 75 Average Difference: -0.193 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 124.125 1.017 RESID 2 (L): HA 4.474 4.474 4.565 -0.091 RESID 2 (L): CA 55.275 55.275 55.261 0.014 RESID 2 (L): CB 41.902 41.902 42.079 -0.177 RESID 2 (L): H 8.251 8.251 7.869 0.382 RESID 3 (L): N 126.326 126.326 122.201 4.125 RESID 3 (L): HA 4.796 4.796 4.942 -0.146 RESID 3 (L): CA 53.043 53.043 53.142 -0.099 RESID 3 (L): CB 44.508 44.508 45.902 -1.394 RESID 3 (L): H 8.307 8.307 7.805 0.502 RESID 4 (K): N 121.349 121.349 123.649 -2.300 RESID 4 (K): HA 5.080 5.080 4.921 0.159 RESID 4 (K): CA 54.632 54.632 54.823 -0.191 RESID 4 (K): CB 34.425 34.425 33.814 0.611 RESID 4 (K): H 8.428 8.428 8.596 -0.168 RESID 5 (V): N 122.408 122.408 123.412 -1.004 RESID 5 (V): HA 4.688 4.688 4.916 -0.228 RESID 5 (V): CA 60.326 60.326 59.698 0.628 RESID 5 (V): CB 33.830 33.830 32.161 1.669 RESID 5 (V): H 9.088 9.088 8.511 0.577 RESID 6 (K): N 127.778 127.778 126.197 1.581 RESID 6 (K): HA 5.352 5.352 5.307 0.045 RESID 6 (K): CA 54.675 54.675 54.189 0.486 RESID 6 (K): CB 34.184 34.184 35.317 -1.133 RESID 6 (K): H 9.029 9.029 8.631 0.398 RESID 7 (T): N 116.723 116.723 117.697 -0.974 RESID 7 (T): HA 4.860 4.860 4.726 0.134 RESID 7 (T): CA 60.392 60.392 60.879 -0.487 RESID 7 (T): CB 71.189 71.189 70.140 1.049 RESID 7 (T): H 8.790 8.790 8.306 0.484 RESID 8 (V): N 119.340 119.340 121.244 -1.904 RESID 8 (V): HA 4.103 4.103 4.090 0.013 RESID 8 (V): CA 64.712 64.712 64.549 0.163 RESID 8 (V): CB 31.160 31.160 32.073 -0.913 RESID 8 (V): H 8.872 8.872 8.632 0.240 RESID 9 (S): N 114.630 114.630 116.285 -1.655 RESID 9 (S): HA 4.513 4.513 4.424 0.089 RESID 9 (S): CA 57.913 57.913 58.517 -0.604 RESID 9 (S): CB 63.243 63.243 62.664 0.579 RESID 9 (S): H 7.859 7.859 7.952 -0.093 RESID 10 (N): N 115.509 115.509 118.066 -2.557 RESID 10 (N): HA 4.192 4.192 4.398 -0.206 RESID 10 (N): CA 54.961 54.961 54.736 0.225 RESID 10 (N): CB 36.295 36.295 37.077 -0.782 RESID 10 (N): H 8.229 8.229 8.026 0.203 RESID 11 (K): N 120.345 120.345 119.789 0.556 RESID 11 (K): HA 4.255 4.255 4.477 -0.222 RESID 11 (K): CA 56.347 56.347 55.014 1.333 RESID 11 (K): CB 32.936 32.936 33.074 -0.138 RESID 11 (K): H 7.315 7.315 7.565 -0.250 RESID 12 (V): N 125.270 125.270 124.640 0.630 RESID 12 (V): HA 4.637 4.637 4.571 0.066 RESID 12 (V): CA 61.749 61.749 61.314 0.435 RESID 12 (V): CB 32.192 32.192 32.493 -0.301 RESID 12 (V): H 8.576 8.576 8.350 0.226 RESID 13 (I): N 130.928 130.928 128.187 2.741 RESID 13 (I): HA 4.153 4.153 4.361 -0.208 RESID 13 (I): CA 60.445 60.445 59.633 0.812 RESID 13 (I): CB 40.195 40.195 39.889 0.306 RESID 13 (I): H 9.486 9.486 8.780 0.706 RESID 14 (Q): N 124.762 124.762 128.167 -3.405 RESID 14 (Q): HA 5.062 5.062 4.769 0.293 RESID 14 (Q): CA 54.795 54.795 54.955 -0.160 RESID 14 (Q): CB 29.601 29.601 29.794 -0.194 RESID 14 (Q): H 8.803 8.803 8.554 0.249 RESID 15 (I): N 126.010 126.010 124.092 1.918 RESID 15 (I): HA 4.513 4.513 4.655 -0.142 RESID 15 (I): CA 59.639 59.639 59.213 0.426 RESID 15 (I): CB 39.171 39.171 39.891 -0.720 RESID 15 (I): H 9.076 9.076 8.200 0.876 RESID 16 (T): N 118.074 118.074 114.013 4.061 RESID 16 (T): HA 4.904 4.904 4.507 0.397 RESID 16 (T): CA 61.462 61.462 61.392 0.070 RESID 16 (T): CB 69.657 69.657 68.287 1.370 RESID 16 (T): H 9.047 9.047 8.408 0.639 RESID 17 (S): N 113.130 113.130 116.906 -3.776 RESID 17 (S): HA 4.440 4.440 4.572 -0.132 RESID 17 (S): CA 58.002 58.002 58.576 -0.574 RESID 17 (S): CB 64.268 64.268 63.631 0.637 RESID 17 (S): H 7.330 7.330 8.199 -0.869 RESID 18 (L): N 123.241 123.241 125.038 -1.797 RESID 18 (L): HA 4.739 4.739 4.767 -0.028 RESID 18 (L): CA 53.858 53.858 53.642 0.216 RESID 18 (L): CB 42.490 42.490 44.899 -2.409 RESID 18 (L): H 8.728 8.728 8.382 0.346 RESID 19 (T): N 111.915 111.915 115.030 -3.115 RESID 19 (T): HA 4.816 4.816 4.304 0.512 RESID 19 (T): CA 59.575 59.575 61.391 -1.816 RESID 19 (T): CB 72.043 72.043 69.760 2.283 RESID 19 (T): H 9.363 9.363 8.293 1.070 RESID 20 (D): N 117.183 117.183 116.490 0.693 RESID 20 (D): HA 4.333 4.333 4.595 -0.262 RESID 20 (D): CA 55.729 55.729 53.519 2.210 RESID 20 (D): CB 39.382 39.382 41.236 -1.854 RESID 20 (D): H 8.785 8.785 8.277 0.508 RESID 21 (D): N 116.327 116.327 119.038 -2.711 RESID 21 (D): HA 4.674 4.674 4.569 0.105 RESID 21 (D): CA 54.770 54.770 55.115 -0.345 RESID 21 (D): CB 42.294 42.294 41.968 0.327 RESID 21 (D): H 7.775 7.775 8.140 -0.365 RESID 22 (N): N 117.269 117.269 114.767 2.502 RESID 22 (N): HA 4.892 4.892 4.785 0.107 RESID 22 (N): CA 55.810 55.810 54.775 1.035 RESID 22 (N): CB 41.101 41.101 40.373 0.729 RESID 22 (N): H 7.829 7.829 8.175 -0.346 RESID 23 (T): N 108.639 108.639 114.361 -5.722 RESID 23 (T): HA 5.206 5.206 3.890 1.316 RESID 23 (T): CA 59.830 59.830 66.387 -6.557 RESID 23 (T): CB 72.396 72.396 67.593 4.803 RESID 23 (T): H 9.145 9.145 8.042 1.103 RESID 24 (I): N 120.336 120.336 122.927 -2.591 RESID 24 (I): HA 3.686 3.686 3.849 -0.163 RESID 24 (I): CA 61.580 61.580 65.120 -3.540 RESID 24 (I): CB 33.344 33.344 37.703 -4.359 RESID 24 (I): H 8.477 8.477 8.243 0.234 RESID 25 (A): N 123.489 123.489 122.471 1.018 RESID 25 (A): HA 3.871 3.871 4.167 -0.296 RESID 25 (A): CA 55.956 55.956 55.324 0.632 RESID 25 (A): CB 18.160 18.160 18.070 0.090 RESID 25 (A): H 8.951 8.951 7.707 1.244 RESID 26 (E): N 120.101 120.101 119.430 0.671 RESID 26 (E): HA 4.015 4.015 4.170 -0.155 RESID 26 (E): CA 59.351 59.351 59.229 0.122 RESID 26 (E): CB 28.722 28.722 29.311 -0.589 RESID 26 (E): H 7.988 7.988 8.515 -0.527 RESID 27 (L): N 124.025 124.025 120.439 3.586 RESID 27 (L): HA 4.033 4.033 4.105 -0.072 RESID 27 (L): CA 58.662 58.662 57.896 0.766 RESID 27 (L): CB 40.157 40.157 41.761 -1.605 RESID 27 (L): H 8.083 8.083 7.807 0.276 RESID 28 (K): N 119.471 119.471 118.691 0.780 RESID 28 (K): HA 3.799 3.799 4.140 -0.341 RESID 28 (K): CA 61.510 61.510 59.768 1.742 RESID 28 (K): CB 31.848 31.848 31.809 0.039 RESID 28 (K): H 8.746 8.746 8.742 0.004 RESID 29 (G): N 106.034 106.034 107.811 -1.777 RESID 29 (G): CA 47.042 47.042 46.860 0.182 RESID 29 (G): H 8.096 8.096 8.392 -0.296 RESID 30 (K): N 121.196 121.196 122.417 -1.221 RESID 30 (K): HA 4.237 4.237 4.169 0.068 RESID 30 (K): CA 57.342 57.342 58.910 -1.568 RESID 30 (K): CB 30.533 30.533 32.370 -1.837 RESID 30 (K): H 7.704 7.704 7.828 -0.124 RESID 31 (L): N 121.657 121.657 120.911 0.746 RESID 31 (L): HA 4.295 4.295 4.005 0.290 RESID 31 (L): CA 57.282 57.282 58.029 -0.747 RESID 31 (L): CB 42.192 42.192 42.052 0.140 RESID 31 (L): H 7.948 7.948 8.166 -0.218 RESID 32 (E): N 123.295 123.295 118.439 4.856 RESID 32 (E): HA 4.354 4.354 3.987 0.367 RESID 32 (E): CA 59.304 59.304 58.830 0.474 RESID 32 (E): CB 29.339 29.339 29.004 0.335 RESID 32 (E): H 8.714 8.714 8.118 0.596 RESID 33 (E): N 118.296 118.296 119.439 -1.143 RESID 33 (E): HA 3.986 3.986 4.108 -0.122 RESID 33 (E): CA 59.142 59.142 58.706 0.436 RESID 33 (E): CB 29.602 29.602 29.431 0.171 RESID 33 (E): H 7.470 7.470 7.875 -0.405 RESID 34 (S): N 112.266 112.266 114.488 -2.222 RESID 34 (S): CA 61.150 61.150 60.998 0.152 RESID 34 (S): CB 63.578 63.578 63.276 0.302 RESID 34 (S): H 8.054 8.054 7.782 0.272 RESID 35 (E): N 116.449 116.449 118.272 -1.823 RESID 35 (E): HA 4.367 4.367 4.387 -0.020 RESID 35 (E): CA 55.056 55.056 56.476 -1.420 RESID 35 (E): CB 30.544 30.544 30.430 0.114 RESID 35 (E): H 8.908 8.908 7.777 1.131 RESID 36 (G): N 108.168 108.168 108.804 -0.636 RESID 36 (G): CA 46.424 46.424 46.047 0.377 RESID 36 (G): H 7.930 7.930 8.014 -0.084 RESID 37 (I): N 120.326 120.326 117.114 3.212 RESID 37 (I): CA 56.730 56.730 57.545 -0.815 RESID 37 (I): CB 41.219 41.219 39.816 1.403 RESID 37 (I): H 6.446 6.446 7.272 -0.826 RESID 38 (P): HA 4.176 4.176 4.647 -0.471 RESID 38 (P): CA 63.018 63.018 62.436 0.582 RESID 38 (P): CB 32.159 32.159 32.555 -0.396 RESID 39 (G): N 111.710 111.710 110.585 1.125 RESID 39 (G): CA 47.606 47.606 46.645 0.961 RESID 39 (G): H 9.228 9.228 8.884 0.344 RESID 40 (N): N 114.967 114.967 113.841 1.126 RESID 40 (N): HA 4.512 4.512 4.678 -0.166 RESID 40 (N): CA 54.473 54.473 53.397 1.076 RESID 40 (N): CB 36.510 36.510 38.506 -1.996 RESID 40 (N): H 8.325 8.325 8.136 0.189 RESID 41 (M): N 118.446 118.446 119.357 -0.911 RESID 41 (M): HA 4.557 4.557 4.516 0.041 RESID 41 (M): CA 54.886 54.886 56.467 -1.581 RESID 41 (M): CB 32.632 32.632 34.118 -1.486 RESID 41 (M): H 8.247 8.247 7.944 0.303 RESID 42 (I): N 119.569 119.569 116.953 2.616 RESID 42 (I): HA 4.096 4.096 3.799 0.297 RESID 42 (I): CA 62.749 62.749 61.736 1.013 RESID 42 (I): CB 39.436 39.436 35.051 4.385 RESID 42 (I): H 7.422 7.422 7.734 -0.312 RESID 43 (R): N 127.179 127.179 122.191 4.988 RESID 43 (R): HA 4.580 4.580 4.657 -0.077 RESID 43 (R): CA 53.962 53.962 54.124 -0.162 RESID 43 (R): CB 31.029 31.029 31.684 -0.655 RESID 43 (R): H 8.967 8.967 8.068 0.899 RESID 44 (L): N 122.639 122.639 121.787 0.852 RESID 44 (L): HA 5.407 5.407 5.107 0.300 RESID 44 (L): CA 52.695 52.695 53.086 -0.391 RESID 44 (L): CB 46.655 46.655 44.111 2.543 RESID 44 (L): H 8.603 8.603 8.437 0.166 RESID 45 (V): N 121.931 121.931 119.108 2.823 RESID 45 (V): HA 4.708 4.708 4.847 -0.139 RESID 45 (V): CA 60.583 60.583 59.870 0.713 RESID 45 (V): CB 34.601 34.601 34.635 -0.034 RESID 45 (V): H 8.960 8.960 8.132 0.828 RESID 46 (Y): N 126.384 126.384 129.370 -2.986 RESID 46 (Y): HA 5.089 5.089 4.904 0.185 RESID 46 (Y): CA 56.075 56.075 56.474 -0.399 RESID 46 (Y): CB 41.669 41.669 39.952 1.717 RESID 46 (Y): H 8.879 8.879 9.062 -0.183 RESID 47 (Q): N 127.041 127.041 128.132 -1.091 RESID 47 (Q): HA 3.656 3.656 4.017 -0.361 RESID 47 (Q): CA 56.274 56.274 56.756 -0.482 RESID 47 (Q): CB 25.441 25.441 27.805 -2.364 RESID 47 (Q): H 9.323 9.323 9.505 -0.182 RESID 48 (G): N 102.991 102.991 102.048 0.943 RESID 48 (G): CA 45.373 45.373 44.999 0.374 RESID 48 (G): H 8.358 8.358 8.568 -0.210 RESID 49 (K): N 121.595 121.595 120.286 1.309 RESID 49 (K): HA 4.617 4.617 4.642 -0.025 RESID 49 (K): CA 54.340 54.340 55.239 -0.899 RESID 49 (K): CB 34.201 34.201 34.839 -0.638 RESID 49 (K): H 7.819 7.819 8.014 -0.195 RESID 50 (Q): N 122.484 122.484 119.331 3.153 RESID 50 (Q): HA 4.585 4.585 4.682 -0.097 RESID 50 (Q): CA 55.778 55.778 54.592 1.186 RESID 50 (Q): CB 28.701 28.701 30.847 -2.146 RESID 50 (Q): H 8.757 8.757 8.251 0.506 RESID 51 (L): N 125.130 125.130 120.252 4.878 RESID 51 (L): HA 4.300 4.300 3.968 0.332 RESID 51 (L): CA 54.139 54.139 55.618 -1.479 RESID 51 (L): CB 42.225 42.225 41.242 0.983 RESID 51 (L): H 8.442 8.442 8.944 -0.502 RESID 52 (E): N 122.551 122.551 121.869 0.682 RESID 52 (E): HA 4.459 4.459 4.371 0.088 RESID 52 (E): CA 56.110 56.110 56.578 -0.468 RESID 52 (E): CB 31.046 31.046 30.091 0.955 RESID 52 (E): H 8.125 8.125 8.777 -0.652 RESID 53 (D): N 122.235 122.235 121.437 0.798 RESID 53 (D): HA 4.145 4.145 4.328 -0.183 RESID 53 (D): CA 57.699 57.699 58.123 -0.424 RESID 53 (D): CB 41.011 41.011 40.928 0.083 RESID 53 (D): H 8.346 8.346 8.639 -0.293 RESID 54 (E): N 113.128 113.128 116.845 -3.717 RESID 54 (E): HA 4.315 4.315 4.098 0.217 RESID 54 (E): CA 57.336 57.336 58.203 -0.867 RESID 54 (E): CB 29.042 29.042 29.523 -0.481 RESID 54 (E): H 8.756 8.756 8.528 0.228 RESID 55 (K): N 119.869 119.869 119.182 0.687 RESID 55 (K): HA 4.251 4.251 4.375 -0.124 RESID 55 (K): CA 55.957 55.957 54.654 1.303 RESID 55 (K): CB 32.944 32.944 31.379 1.565 RESID 55 (K): H 7.677 7.677 7.742 -0.065 RESID 56 (R): N 117.724 117.724 120.053 -2.329 RESID 56 (R): HA 4.724 4.724 4.134 0.590 RESID 56 (R): CB 31.120 31.120 28.823 2.297 RESID 56 (R): H 8.797 8.797 7.637 1.160 RESID 57 (L): N 123.223 123.223 121.247 1.976 RESID 57 (L): HA 4.038 4.038 4.171 -0.133 RESID 57 (L): CA 59.424 59.424 57.487 1.937 RESID 57 (L): CB 40.398 40.398 41.616 -1.218 RESID 57 (L): H 8.728 8.728 8.346 0.382 RESID 58 (K): N 114.073 114.073 118.169 -4.096 RESID 58 (K): HA 4.409 4.409 4.016 0.393 RESID 58 (K): CA 57.834 57.834 59.223 -1.389 RESID 58 (K): CB 31.124 31.124 31.564 -0.440 RESID 58 (K): H 8.681 8.681 8.340 0.341 RESID 59 (D): N 120.640 120.640 119.151 1.489 RESID 59 (D): HA 4.419 4.419 4.520 -0.101 RESID 59 (D): CA 56.506 56.506 56.320 0.186 RESID 59 (D): CB 40.048 40.048 40.889 -0.841 RESID 59 (D): H 7.862 7.862 8.083 -0.221 RESID 60 (Y): N 117.775 117.775 120.775 -3.000 RESID 60 (Y): HA 4.616 4.616 4.326 0.290 RESID 60 (Y): CA 58.150 58.150 60.484 -2.334 RESID 60 (Y): CB 39.329 39.329 38.999 0.330 RESID 60 (Y): H 7.545 7.545 8.169 -0.624 RESID 61 (Q): N 117.450 117.450 118.458 -1.008 RESID 61 (Q): HA 4.183 4.183 4.136 0.047 RESID 61 (Q): CA 56.617 56.617 56.743 -0.126 RESID 61 (Q): CB 26.578 26.578 28.460 -1.882 RESID 61 (Q): H 8.155 8.155 7.765 0.390 RESID 62 (M): N 120.193 120.193 118.137 2.056 RESID 62 (M): HA 4.470 4.470 4.395 0.075 RESID 62 (M): CA 55.767 55.767 55.630 0.137 RESID 62 (M): CB 33.105 33.105 32.944 0.161 RESID 62 (M): H 7.997 7.997 7.426 0.571 RESID 63 (S): N 116.722 116.722 112.186 4.536 RESID 63 (S): HA 4.530 4.530 4.121 0.409 RESID 63 (S): CA 57.654 57.654 59.337 -1.683 RESID 63 (S): CB 64.803 64.803 62.429 2.374 RESID 63 (S): H 8.073 8.073 8.746 -0.673 RESID 64 (A): N 123.286 123.286 121.018 2.268 RESID 64 (A): HA 4.256 4.256 4.467 -0.211 RESID 64 (A): CA 53.566 53.566 51.983 1.583 RESID 64 (A): CB 18.242 18.242 19.534 -1.292 RESID 64 (A): H 8.492 8.492 8.038 0.454 RESID 65 (G): N 110.294 110.294 108.289 2.005 RESID 65 (G): CA 45.127 45.127 44.899 0.228 RESID 65 (G): H 8.907 8.907 7.910 0.997 RESID 66 (A): N 123.229 123.229 129.636 -6.407 RESID 66 (A): HA 4.288 4.288 4.194 0.094 RESID 66 (A): CA 52.876 52.876 52.179 0.697 RESID 66 (A): CB 19.826 19.826 19.469 0.357 RESID 66 (A): H 7.572 7.572 8.690 -1.118 RESID 67 (T): N 116.161 116.161 114.760 1.401 RESID 67 (T): HA 5.060 5.060 4.496 0.564 RESID 67 (T): CA 61.493 61.493 60.193 1.300 RESID 67 (T): CB 71.022 71.022 71.220 -0.198 RESID 67 (T): H 8.253 8.253 8.623 -0.370 RESID 68 (F): N 124.518 124.518 126.135 -1.617 RESID 68 (F): HA 5.369 5.369 5.236 0.133 RESID 68 (F): CA 54.013 54.013 55.961 -1.948 RESID 68 (F): CB 40.893 40.893 41.418 -0.525 RESID 68 (F): H 8.989 8.989 8.323 0.666 RESID 69 (H): N 120.835 120.835 126.664 -5.829 RESID 69 (H): HA 5.146 5.146 4.715 0.431 RESID 69 (H): CA 56.131 56.131 54.550 1.581 RESID 69 (H): CB 31.584 31.584 32.010 -0.426 RESID 69 (H): H 9.300 9.300 8.811 0.489 RESID 70 (M): N 122.731 122.731 122.350 0.381 RESID 70 (M): HA 5.199 5.199 4.559 0.640 RESID 70 (M): CA 54.683 54.683 54.302 0.381 RESID 70 (M): CB 35.426 35.426 35.490 -0.064 RESID 70 (M): H 8.563 8.563 8.093 0.470 RESID 71 (V): N 128.801 128.801 122.469 6.332 RESID 71 (V): HA 4.277 4.277 4.490 -0.213 RESID 71 (V): CA 61.343 61.343 60.273 1.070 RESID 71 (V): CB 34.656 34.656 32.347 2.309 RESID 71 (V): H 9.118 9.118 8.365 0.753 RESID 72 (V): N 125.528 125.528 125.787 -0.259 RESID 72 (V): HA 4.618 4.618 4.298 0.320 RESID 72 (V): CA 61.485 61.485 60.500 0.985 RESID 72 (V): CB 32.311 32.311 34.708 -2.397 RESID 72 (V): H 8.544 8.544 8.244 0.300 RESID 73 (A): N 131.664 131.664 131.262 0.402 RESID 73 (A): HA 4.323 4.323 4.546 -0.223 RESID 73 (A): CA 51.746 51.746 52.171 -0.425 RESID 73 (A): CB 19.445 19.445 17.275 2.170 RESID 73 (A): H 8.957 8.957 8.689 0.268 RESID 74 (L): N 120.722 120.722 123.165 -2.443 RESID 74 (L): HA 4.279 4.279 4.142 0.137 RESID 74 (L): CA 55.191 55.191 56.752 -1.561 RESID 74 (L): CB 42.356 42.356 42.144 0.212 RESID 74 (L): H 8.193 8.193 7.716 0.477 RESID 75 (R): N 121.022 121.022 119.339 1.683 RESID 75 (R): HA 4.294 4.294 4.083 0.211 RESID 75 (R): CA 55.604 55.604 58.056 -2.452 RESID 75 (R): CB 30.856 30.856 30.002 0.854 RESID 75 (R): H 8.207 8.207 8.160 0.047 RESID 76 (A): N 125.815 125.815 119.663 6.152 RESID 76 (A): HA 4.278 4.278 4.554 -0.276 RESID 76 (A): CA 52.478 52.478 51.559 0.919 RESID 76 (A): CB 18.813 18.813 20.337 -1.524 RESID 76 (A): H 8.471 8.471 7.989 0.482 RESID 77 (G): N 109.110 109.110 107.010 2.100 RESID 77 (G): CA 45.336 45.336 44.518 0.818 RESID 77 (G): H 8.506 8.506 8.101 0.405 N HA C CA CB H RESID 3 (L): 4.125 -0.146 ----- -0.099 -1.394 0.502 RESID 4 (K): -2.300 0.159 ----- -0.191 0.611 -0.168 RESID 5 (V): -1.004 -0.228 ----- 0.628 1.669 0.577 RESID 6 (K): 1.581 0.045 ----- 0.486 -1.133 0.398 RESID 7 (T): -0.974 0.134 ----- -0.487 1.049 0.484 RESID 8 (V): -1.904 0.013 ----- 0.163 -0.913 0.240 RESID 9 (S): -1.655 0.089 ----- -0.604 0.579 -0.093 RESID 10 (N): -2.557 -0.206 ----- 0.225 -0.782 0.203 RESID 11 (K): 0.556 -0.222 ----- 1.333 -0.138 -0.250 RESID 12 (V): 0.630 0.066 ----- 0.435 -0.301 0.226 RESID 13 (I): 2.741 -0.208 ----- 0.812 0.306 0.706 RESID 14 (Q): -3.405 0.293 ----- -0.160 -0.194 0.249 RESID 15 (I): 1.918 -0.142 ----- 0.426 -0.720 0.876 RESID 16 (T): 4.061 0.397 ----- 0.070 1.370 0.639 RESID 17 (S): -3.776 -0.132 ----- -0.574 0.637 -0.869 RESID 18 (L): -1.797 -0.028 ----- 0.216 -2.409 0.346 RESID 19 (T): -3.115 0.512 ----- -1.816 2.283 1.070 RESID 20 (D): 0.693 -0.262 ----- 2.210 -1.854 0.508 RESID 21 (D): -2.711 0.105 ----- -0.345 0.327 -0.365 RESID 22 (N): 2.502 0.107 ----- 1.035 0.729 -0.346 RESID 23 (T): -5.722 1.316 ----- -6.557 4.803 1.103 RESID 24 (I): -2.591 -0.163 ----- -3.540 -4.359 0.234 RESID 25 (A): 1.018 -0.296 ----- 0.632 0.090 1.244 RESID 26 (E): 0.671 -0.155 ----- 0.122 -0.589 -0.527 RESID 27 (L): 3.586 -0.072 ----- 0.766 -1.605 0.276 RESID 28 (K): 0.780 -0.341 ----- 1.742 0.039 0.004 RESID 29 (G): -1.777 ----- ----- 0.182 ----- -0.296 RESID 30 (K): -1.221 0.068 ----- -1.568 -1.837 -0.124 RESID 31 (L): 0.746 0.290 ----- -0.747 0.140 -0.218 RESID 32 (E): 4.856 0.367 ----- 0.474 0.335 0.596 RESID 33 (E): -1.143 -0.122 ----- 0.436 0.171 -0.405 RESID 34 (S): -2.222 ----- ----- 0.152 0.302 0.272 RESID 35 (E): -1.823 -0.020 ----- -1.420 0.114 1.131 RESID 36 (G): -0.636 ----- ----- 0.377 ----- -0.084 RESID 37 (I): 3.212 ----- ----- -0.815 1.403 -0.826 RESID 38 (P): ----- -0.471 ----- 0.582 -0.396 ----- RESID 39 (G): 1.125 ----- ----- 0.961 ----- 0.344 RESID 40 (N): 1.126 -0.166 ----- 1.076 -1.996 0.189 RESID 41 (M): -0.911 0.041 ----- -1.581 -1.486 0.303 RESID 42 (I): 2.616 0.297 ----- 1.013 4.385 -0.312 RESID 43 (R): 4.988 -0.077 ----- -0.162 -0.655 0.899 RESID 44 (L): 0.852 0.300 ----- -0.391 2.543 0.166 RESID 45 (V): 2.823 -0.139 ----- 0.713 -0.034 0.828 RESID 46 (Y): -2.986 0.185 ----- -0.399 1.717 -0.183 RESID 47 (Q): -1.091 -0.361 ----- -0.482 -2.364 -0.182 RESID 48 (G): 0.943 ----- ----- 0.374 ----- -0.210 RESID 49 (K): 1.309 -0.025 ----- -0.899 -0.638 -0.195 RESID 50 (Q): 3.153 -0.097 ----- 1.186 -2.146 0.506 RESID 51 (L): 4.878 0.332 ----- -1.479 0.983 -0.502 RESID 52 (E): 0.682 0.088 ----- -0.468 0.955 -0.652 RESID 53 (D): 0.798 -0.183 ----- -0.424 0.083 -0.293 RESID 54 (E): -3.717 0.217 ----- -0.867 -0.481 0.228 RESID 55 (K): 0.687 -0.124 ----- 1.303 1.565 -0.065 RESID 56 (R): -2.329 0.590 ----- ----- 2.297 1.160 RESID 57 (L): 1.976 -0.133 ----- 1.937 -1.218 0.382 RESID 58 (K): -4.096 0.393 ----- -1.389 -0.440 0.341 RESID 59 (D): 1.489 -0.101 ----- 0.186 -0.841 -0.221 RESID 60 (Y): -3.000 0.290 ----- -2.334 0.330 -0.624 RESID 61 (Q): -1.008 0.047 ----- -0.126 -1.882 0.390 RESID 62 (M): 2.056 0.075 ----- 0.137 0.161 0.571 RESID 63 (S): 4.536 0.409 ----- -1.683 2.374 -0.673 RESID 64 (A): 2.268 -0.211 ----- 1.583 -1.292 0.454 RESID 65 (G): 2.005 ----- ----- 0.228 ----- 0.997 RESID 66 (A): -6.407 0.094 ----- 0.697 0.357 -1.118 RESID 67 (T): 1.401 0.564 ----- 1.300 -0.198 -0.370 RESID 68 (F): -1.617 0.133 ----- -1.948 -0.525 0.666 RESID 69 (H): -5.829 0.431 ----- 1.581 -0.426 0.489 RESID 70 (M): 0.381 0.640 ----- 0.381 -0.064 0.470 RESID 71 (V): 6.332 -0.213 ----- 1.070 2.309 0.753 RESID 72 (V): -0.259 0.320 ----- 0.985 -2.397 0.300 RESID 73 (A): 0.402 -0.223 ----- -0.425 2.170 0.268 RESID 74 (L): -2.443 0.137 ----- -1.561 0.212 0.477 RESID 75 (R): 1.683 0.211 ----- -2.452 0.854 0.047 RESID 76 (A): 6.152 -0.276 ----- 0.919 -1.524 0.482 RESID 77 (G): 2.100 ----- ----- 0.818 ----- 0.405 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 75 Average Difference: -0.206 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 79 Average Difference: -0.053 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 75 Average Difference: 0.080 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 70 Average Difference: -0.012 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 75 Average Difference: -0.189 +/- 0.517 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 122.569 2.573 RESID 2 (L): HA 4.474 4.474 5.080 -0.606 RESID 2 (L): CA 55.275 55.275 53.916 1.359 RESID 2 (L): CB 41.902 41.902 44.047 -2.145 RESID 2 (L): H 8.251 8.251 7.719 0.532 RESID 3 (L): N 126.326 126.326 121.171 5.155 RESID 3 (L): HA 4.796 4.796 4.959 -0.163 RESID 3 (L): CA 53.043 53.043 53.336 -0.293 RESID 3 (L): CB 44.508 44.508 46.111 -1.603 RESID 3 (L): H 8.307 8.307 8.355 -0.048 RESID 4 (K): N 121.349 121.349 123.850 -2.501 RESID 4 (K): HA 5.080 5.080 5.068 0.012 RESID 4 (K): CA 54.632 54.632 54.498 0.134 RESID 4 (K): CB 34.425 34.425 34.319 0.106 RESID 4 (K): H 8.428 8.428 8.553 -0.125 RESID 5 (V): N 122.408 122.408 122.839 -0.431 RESID 5 (V): HA 4.688 4.688 5.055 -0.367 RESID 5 (V): CA 60.326 60.326 59.071 1.255 RESID 5 (V): CB 33.830 33.830 32.914 0.916 RESID 5 (V): H 9.088 9.088 8.369 0.719 RESID 6 (K): N 127.778 127.778 124.870 2.908 RESID 6 (K): HA 5.352 5.352 5.194 0.158 RESID 6 (K): CA 54.675 54.675 54.108 0.567 RESID 6 (K): CB 34.184 34.184 35.303 -1.119 RESID 6 (K): H 9.029 9.029 8.506 0.523 RESID 7 (T): N 116.723 116.723 117.716 -0.993 RESID 7 (T): HA 4.860 4.860 4.410 0.450 RESID 7 (T): CA 60.392 60.392 60.168 0.224 RESID 7 (T): CB 71.189 71.189 70.763 0.426 RESID 7 (T): H 8.790 8.790 7.958 0.832 RESID 8 (V): N 119.340 119.340 123.218 -3.878 RESID 8 (V): HA 4.103 4.103 4.003 0.100 RESID 8 (V): CA 64.712 64.712 64.611 0.101 RESID 8 (V): CB 31.160 31.160 32.110 -0.950 RESID 8 (V): H 8.872 8.872 8.573 0.299 RESID 9 (S): N 114.630 114.630 115.116 -0.486 RESID 9 (S): HA 4.513 4.513 4.423 0.090 RESID 9 (S): CA 57.913 57.913 58.566 -0.653 RESID 9 (S): CB 63.243 63.243 62.947 0.296 RESID 9 (S): H 7.859 7.859 7.794 0.065 RESID 10 (N): N 115.509 115.509 117.437 -1.928 RESID 10 (N): HA 4.192 4.192 4.470 -0.278 RESID 10 (N): CA 54.961 54.961 54.808 0.153 RESID 10 (N): CB 36.295 36.295 37.541 -1.246 RESID 10 (N): H 8.229 8.229 7.847 0.382 RESID 11 (K): N 120.345 120.345 119.726 0.619 RESID 11 (K): HA 4.255 4.255 4.433 -0.178 RESID 11 (K): CA 56.347 56.347 55.214 1.133 RESID 11 (K): CB 32.936 32.936 32.522 0.414 RESID 11 (K): H 7.315 7.315 7.691 -0.376 RESID 12 (V): N 125.270 125.270 125.399 -0.129 RESID 12 (V): HA 4.637 4.637 4.488 0.149 RESID 12 (V): CA 61.749 61.749 61.641 0.108 RESID 12 (V): CB 32.192 32.192 32.787 -0.595 RESID 12 (V): H 8.576 8.576 8.071 0.505 RESID 13 (I): N 130.928 130.928 128.168 2.760 RESID 13 (I): HA 4.153 4.153 4.431 -0.278 RESID 13 (I): CA 60.445 60.445 59.439 1.006 RESID 13 (I): CB 40.195 40.195 39.040 1.155 RESID 13 (I): H 9.486 9.486 8.885 0.601 RESID 14 (Q): N 124.762 124.762 126.940 -2.178 RESID 14 (Q): HA 5.062 5.062 4.879 0.183 RESID 14 (Q): CA 54.795 54.795 54.741 0.054 RESID 14 (Q): CB 29.601 29.601 29.399 0.202 RESID 14 (Q): H 8.803 8.803 8.549 0.254 RESID 15 (I): N 126.010 126.010 120.701 5.309 RESID 15 (I): HA 4.513 4.513 4.657 -0.144 RESID 15 (I): CA 59.639 59.639 59.578 0.061 RESID 15 (I): CB 39.171 39.171 40.783 -1.612 RESID 15 (I): H 9.076 9.076 8.133 0.943 RESID 16 (T): N 118.074 118.074 117.063 1.011 RESID 16 (T): HA 4.904 4.904 4.510 0.394 RESID 16 (T): CA 61.462 61.462 61.281 0.181 RESID 16 (T): CB 69.657 69.657 68.702 0.955 RESID 16 (T): H 9.047 9.047 8.544 0.503 RESID 17 (S): N 113.130 113.130 117.970 -4.840 RESID 17 (S): HA 4.440 4.440 4.660 -0.220 RESID 17 (S): CA 58.002 58.002 58.143 -0.141 RESID 17 (S): CB 64.268 64.268 63.717 0.551 RESID 17 (S): H 7.330 7.330 8.272 -0.942 RESID 18 (L): N 123.241 123.241 125.575 -2.334 RESID 18 (L): HA 4.739 4.739 4.723 0.017 RESID 18 (L): CA 53.858 53.858 53.873 -0.015 RESID 18 (L): CB 42.490 42.490 45.017 -2.527 RESID 18 (L): H 8.728 8.728 7.862 0.866 RESID 19 (T): N 111.915 111.915 114.476 -2.561 RESID 19 (T): HA 4.816 4.816 4.316 0.500 RESID 19 (T): CA 59.575 59.575 61.524 -1.949 RESID 19 (T): CB 72.043 72.043 70.343 1.700 RESID 19 (T): H 9.363 9.363 8.448 0.915 RESID 20 (D): N 117.183 117.183 116.022 1.161 RESID 20 (D): HA 4.333 4.333 4.623 -0.290 RESID 20 (D): CA 55.729 55.729 53.710 2.019 RESID 20 (D): CB 39.382 39.382 41.102 -1.720 RESID 20 (D): H 8.785 8.785 8.421 0.364 RESID 21 (D): N 116.327 116.327 118.835 -2.508 RESID 21 (D): HA 4.674 4.674 4.550 0.124 RESID 21 (D): CA 54.770 54.770 56.672 -1.902 RESID 21 (D): CB 42.294 42.294 42.068 0.226 RESID 21 (D): H 7.775 7.775 8.392 -0.617 RESID 22 (N): N 117.269 117.269 113.686 3.583 RESID 22 (N): HA 4.892 4.892 4.821 0.071 RESID 22 (N): CA 55.810 55.810 54.134 1.676 RESID 22 (N): CB 41.101 41.101 40.864 0.238 RESID 22 (N): H 7.829 7.829 8.453 -0.624 RESID 23 (T): N 108.639 108.639 114.822 -6.183 RESID 23 (T): HA 5.206 5.206 3.846 1.360 RESID 23 (T): CA 59.830 59.830 66.069 -6.239 RESID 23 (T): CB 72.396 72.396 67.687 4.709 RESID 23 (T): H 9.145 9.145 8.141 1.004 RESID 24 (I): N 120.336 120.336 122.945 -2.609 RESID 24 (I): HA 3.686 3.686 3.741 -0.055 RESID 24 (I): CA 61.580 61.580 64.900 -3.321 RESID 24 (I): CB 33.344 33.344 37.590 -4.246 RESID 24 (I): H 8.477 8.477 8.168 0.309 RESID 25 (A): N 123.489 123.489 122.495 0.994 RESID 25 (A): HA 3.871 3.871 4.031 -0.160 RESID 25 (A): CA 55.956 55.956 55.287 0.669 RESID 25 (A): CB 18.160 18.160 17.854 0.306 RESID 25 (A): H 8.951 8.951 7.671 1.280 RESID 26 (E): N 120.101 120.101 118.986 1.115 RESID 26 (E): HA 4.015 4.015 4.129 -0.114 RESID 26 (E): CA 59.351 59.351 59.085 0.266 RESID 26 (E): CB 28.722 28.722 29.247 -0.525 RESID 26 (E): H 7.988 7.988 8.500 -0.512 RESID 27 (L): N 124.025 124.025 120.371 3.654 RESID 27 (L): HA 4.033 4.033 3.986 0.047 RESID 27 (L): CA 58.662 58.662 58.318 0.344 RESID 27 (L): CB 40.157 40.157 42.228 -2.071 RESID 27 (L): H 8.083 8.083 7.634 0.449 RESID 28 (K): N 119.471 119.471 118.590 0.881 RESID 28 (K): HA 3.799 3.799 4.099 -0.300 RESID 28 (K): CA 61.510 61.510 59.712 1.798 RESID 28 (K): CB 31.848 31.848 31.748 0.100 RESID 28 (K): H 8.746 8.746 8.618 0.128 RESID 29 (G): N 106.034 106.034 107.855 -1.821 RESID 29 (G): CA 47.042 47.042 46.888 0.154 RESID 29 (G): H 8.096 8.096 8.434 -0.338 RESID 30 (K): N 121.196 121.196 121.682 -0.486 RESID 30 (K): HA 4.237 4.237 4.193 0.044 RESID 30 (K): CA 57.342 57.342 58.577 -1.234 RESID 30 (K): CB 30.533 30.533 32.253 -1.720 RESID 30 (K): H 7.704 7.704 7.775 -0.071 RESID 31 (L): N 121.657 121.657 121.296 0.361 RESID 31 (L): HA 4.295 4.295 4.163 0.132 RESID 31 (L): CA 57.282 57.282 57.844 -0.562 RESID 31 (L): CB 42.192 42.192 41.414 0.778 RESID 31 (L): H 7.948 7.948 8.219 -0.271 RESID 32 (E): N 123.295 123.295 118.952 4.343 RESID 32 (E): HA 4.354 4.354 4.046 0.308 RESID 32 (E): CA 59.304 59.304 58.833 0.471 RESID 32 (E): CB 29.339 29.339 28.611 0.728 RESID 32 (E): H 8.714 8.714 8.290 0.424 RESID 33 (E): N 118.296 118.296 119.857 -1.561 RESID 33 (E): HA 3.986 3.986 4.083 -0.097 RESID 33 (E): CA 59.142 59.142 58.792 0.349 RESID 33 (E): CB 29.602 29.602 29.561 0.041 RESID 33 (E): H 7.470 7.470 7.864 -0.394 RESID 34 (S): N 112.266 112.266 114.544 -2.278 RESID 34 (S): CA 61.150 61.150 61.067 0.083 RESID 34 (S): CB 63.578 63.578 63.215 0.362 RESID 34 (S): H 8.054 8.054 7.922 0.132 RESID 35 (E): N 116.449 116.449 119.953 -3.504 RESID 35 (E): HA 4.367 4.367 4.372 -0.005 RESID 35 (E): CA 55.056 55.056 56.482 -1.426 RESID 35 (E): CB 30.544 30.544 30.187 0.357 RESID 35 (E): H 8.908 8.908 7.788 1.120 RESID 36 (G): N 108.168 108.168 108.643 -0.475 RESID 36 (G): CA 46.424 46.424 46.053 0.371 RESID 36 (G): H 7.930 7.930 7.996 -0.066 RESID 37 (I): N 120.326 120.326 116.480 3.846 RESID 37 (I): CA 56.730 56.730 57.599 -0.869 RESID 37 (I): CB 41.219 41.219 39.509 1.710 RESID 37 (I): H 6.446 6.446 7.367 -0.921 RESID 38 (P): HA 4.176 4.176 4.620 -0.444 RESID 38 (P): CA 63.018 63.018 62.588 0.430 RESID 38 (P): CB 32.159 32.159 32.697 -0.538 RESID 39 (G): N 111.710 111.710 109.678 2.032 RESID 39 (G): CA 47.606 47.606 46.582 1.024 RESID 39 (G): H 9.228 9.228 8.815 0.413 RESID 40 (N): N 114.967 114.967 114.458 0.509 RESID 40 (N): HA 4.512 4.512 4.703 -0.191 RESID 40 (N): CA 54.473 54.473 53.554 0.919 RESID 40 (N): CB 36.510 36.510 38.181 -1.671 RESID 40 (N): H 8.325 8.325 8.013 0.312 RESID 41 (M): N 118.446 118.446 119.680 -1.234 RESID 41 (M): HA 4.557 4.557 4.495 0.062 RESID 41 (M): CA 54.886 54.886 56.458 -1.572 RESID 41 (M): CB 32.632 32.632 33.685 -1.053 RESID 41 (M): H 8.247 8.247 7.978 0.269 RESID 42 (I): N 119.569 119.569 116.977 2.592 RESID 42 (I): HA 4.096 4.096 3.815 0.281 RESID 42 (I): CA 62.749 62.749 61.596 1.153 RESID 42 (I): CB 39.436 39.436 34.943 4.493 RESID 42 (I): H 7.422 7.422 7.873 -0.451 RESID 43 (R): N 127.179 127.179 121.928 5.251 RESID 43 (R): HA 4.580 4.580 4.583 -0.003 RESID 43 (R): CA 53.962 53.962 54.100 -0.138 RESID 43 (R): CB 31.029 31.029 31.616 -0.587 RESID 43 (R): H 8.967 8.967 7.982 0.985 RESID 44 (L): N 122.639 122.639 122.539 0.100 RESID 44 (L): HA 5.407 5.407 5.308 0.099 RESID 44 (L): CA 52.695 52.695 53.523 -0.828 RESID 44 (L): CB 46.655 46.655 43.618 3.037 RESID 44 (L): H 8.603 8.603 8.453 0.150 RESID 45 (V): N 121.931 121.931 118.863 3.068 RESID 45 (V): HA 4.708 4.708 4.830 -0.122 RESID 45 (V): CA 60.583 60.583 61.666 -1.083 RESID 45 (V): CB 34.601 34.601 33.423 1.178 RESID 45 (V): H 8.960 8.960 8.414 0.546 RESID 46 (Y): N 126.384 126.384 128.298 -1.914 RESID 46 (Y): HA 5.089 5.089 4.853 0.236 RESID 46 (Y): CA 56.075 56.075 56.447 -0.372 RESID 46 (Y): CB 41.669 41.669 40.280 1.389 RESID 46 (Y): H 8.879 8.879 8.902 -0.023 RESID 47 (Q): N 127.041 127.041 128.013 -0.972 RESID 47 (Q): HA 3.656 3.656 3.763 -0.107 RESID 47 (Q): CA 56.274 56.274 56.467 -0.193 RESID 47 (Q): CB 25.441 25.441 27.621 -2.180 RESID 47 (Q): H 9.323 9.323 9.177 0.146 RESID 48 (G): N 102.991 102.991 101.709 1.282 RESID 48 (G): CA 45.373 45.373 45.238 0.135 RESID 48 (G): H 8.358 8.358 8.610 -0.252 RESID 49 (K): N 121.595 121.595 120.272 1.323 RESID 49 (K): HA 4.617 4.617 4.712 -0.095 RESID 49 (K): CA 54.340 54.340 54.703 -0.363 RESID 49 (K): CB 34.201 34.201 34.784 -0.583 RESID 49 (K): H 7.819 7.819 7.912 -0.093 RESID 50 (Q): N 122.484 122.484 118.541 3.943 RESID 50 (Q): HA 4.585 4.585 4.780 -0.195 RESID 50 (Q): CA 55.778 55.778 54.339 1.439 RESID 50 (Q): CB 28.701 28.701 30.966 -2.265 RESID 50 (Q): H 8.757 8.757 8.223 0.534 RESID 51 (L): N 125.130 125.130 120.995 4.135 RESID 51 (L): HA 4.300 4.300 4.074 0.226 RESID 51 (L): CA 54.139 54.139 55.612 -1.473 RESID 51 (L): CB 42.225 42.225 41.471 0.753 RESID 51 (L): H 8.442 8.442 8.749 -0.307 RESID 52 (E): N 122.551 122.551 120.546 2.005 RESID 52 (E): HA 4.459 4.459 4.467 -0.008 RESID 52 (E): CA 56.110 56.110 56.218 -0.108 RESID 52 (E): CB 31.046 31.046 30.231 0.815 RESID 52 (E): H 8.125 8.125 8.591 -0.466 RESID 53 (D): N 122.235 122.235 122.257 -0.022 RESID 53 (D): HA 4.145 4.145 4.304 -0.159 RESID 53 (D): CA 57.699 57.699 57.965 -0.265 RESID 53 (D): CB 41.011 41.011 40.672 0.339 RESID 53 (D): H 8.346 8.346 8.700 -0.354 RESID 54 (E): N 113.128 113.128 116.950 -3.822 RESID 54 (E): HA 4.315 4.315 4.141 0.174 RESID 54 (E): CA 57.336 57.336 58.029 -0.693 RESID 54 (E): CB 29.042 29.042 29.541 -0.499 RESID 54 (E): H 8.756 8.756 8.551 0.205 RESID 55 (K): N 119.869 119.869 119.116 0.753 RESID 55 (K): HA 4.251 4.251 4.459 -0.208 RESID 55 (K): CA 55.957 55.957 54.748 1.208 RESID 55 (K): CB 32.944 32.944 31.724 1.220 RESID 55 (K): H 7.677 7.677 7.627 0.050 RESID 56 (R): N 117.724 117.724 120.192 -2.468 RESID 56 (R): HA 4.724 4.724 4.125 0.599 RESID 56 (R): CB 31.120 31.120 28.702 2.418 RESID 56 (R): H 8.797 8.797 7.646 1.151 RESID 57 (L): N 123.223 123.223 121.712 1.511 RESID 57 (L): HA 4.038 4.038 4.213 -0.175 RESID 57 (L): CA 59.424 59.424 57.378 2.046 RESID 57 (L): CB 40.398 40.398 41.705 -1.307 RESID 57 (L): H 8.728 8.728 8.404 0.324 RESID 58 (K): N 114.073 114.073 118.575 -4.502 RESID 58 (K): HA 4.409 4.409 4.019 0.390 RESID 58 (K): CA 57.834 57.834 59.198 -1.364 RESID 58 (K): CB 31.124 31.124 31.665 -0.541 RESID 58 (K): H 8.681 8.681 8.265 0.416 RESID 59 (D): N 120.640 120.640 118.660 1.980 RESID 59 (D): HA 4.419 4.419 4.641 -0.222 RESID 59 (D): CA 56.506 56.506 55.849 0.657 RESID 59 (D): CB 40.048 40.048 40.741 -0.693 RESID 59 (D): H 7.862 7.862 8.186 -0.324 RESID 60 (Y): N 117.775 117.775 121.057 -3.282 RESID 60 (Y): HA 4.616 4.616 4.286 0.330 RESID 60 (Y): CA 58.150 58.150 60.580 -2.430 RESID 60 (Y): CB 39.329 39.329 38.824 0.505 RESID 60 (Y): H 7.545 7.545 7.993 -0.448 RESID 61 (Q): N 117.450 117.450 117.334 0.116 RESID 61 (Q): HA 4.183 4.183 4.068 0.115 RESID 61 (Q): CA 56.617 56.617 57.160 -0.543 RESID 61 (Q): CB 26.578 26.578 28.463 -1.885 RESID 61 (Q): H 8.155 8.155 7.751 0.404 RESID 62 (M): N 120.193 120.193 118.669 1.524 RESID 62 (M): HA 4.470 4.470 4.428 0.042 RESID 62 (M): CA 55.767 55.767 55.532 0.235 RESID 62 (M): CB 33.105 33.105 33.033 0.072 RESID 62 (M): H 7.997 7.997 7.480 0.517 RESID 63 (S): N 116.722 116.722 111.979 4.743 RESID 63 (S): HA 4.530 4.530 4.212 0.318 RESID 63 (S): CA 57.654 57.654 59.289 -1.635 RESID 63 (S): CB 64.803 64.803 62.357 2.446 RESID 63 (S): H 8.073 8.073 8.711 -0.638 RESID 64 (A): N 123.286 123.286 120.873 2.413 RESID 64 (A): HA 4.256 4.256 4.470 -0.214 RESID 64 (A): CA 53.566 53.566 52.022 1.544 RESID 64 (A): CB 18.242 18.242 19.462 -1.220 RESID 64 (A): H 8.492 8.492 8.034 0.458 RESID 65 (G): N 110.294 110.294 108.168 2.126 RESID 65 (G): CA 45.127 45.127 44.440 0.687 RESID 65 (G): H 8.907 8.907 8.047 0.860 RESID 66 (A): N 123.229 123.229 129.228 -5.999 RESID 66 (A): HA 4.288 4.288 4.346 -0.058 RESID 66 (A): CA 52.876 52.876 52.227 0.649 RESID 66 (A): CB 19.826 19.826 19.477 0.349 RESID 66 (A): H 7.572 7.572 8.535 -0.963 RESID 67 (T): N 116.161 116.161 115.837 0.324 RESID 67 (T): HA 5.060 5.060 5.024 0.036 RESID 67 (T): CA 61.493 61.493 60.178 1.315 RESID 67 (T): CB 71.022 71.022 71.246 -0.224 RESID 67 (T): H 8.253 8.253 8.813 -0.560 RESID 68 (F): N 124.518 124.518 126.164 -1.646 RESID 68 (F): HA 5.369 5.369 5.263 0.106 RESID 68 (F): CA 54.013 54.013 56.483 -2.470 RESID 68 (F): CB 40.893 40.893 41.900 -1.007 RESID 68 (F): H 8.989 8.989 8.528 0.461 RESID 69 (H): N 120.835 120.835 126.458 -5.623 RESID 69 (H): HA 5.146 5.146 4.878 0.268 RESID 69 (H): CA 56.131 56.131 54.651 1.480 RESID 69 (H): CB 31.584 31.584 31.982 -0.398 RESID 69 (H): H 9.300 9.300 8.655 0.645 RESID 70 (M): N 122.731 122.731 122.211 0.520 RESID 70 (M): HA 5.199 5.199 4.765 0.434 RESID 70 (M): CA 54.683 54.683 54.880 -0.197 RESID 70 (M): CB 35.426 35.426 35.943 -0.517 RESID 70 (M): H 8.563 8.563 8.227 0.336 RESID 71 (V): N 128.801 128.801 126.928 1.873 RESID 71 (V): HA 4.277 4.277 4.341 -0.064 RESID 71 (V): CA 61.343 61.343 60.935 0.408 RESID 71 (V): CB 34.656 34.656 33.302 1.354 RESID 71 (V): H 9.118 9.118 8.518 0.600 RESID 72 (V): N 125.528 125.528 128.383 -2.855 RESID 72 (V): HA 4.618 4.618 4.206 0.412 RESID 72 (V): CA 61.485 61.485 61.017 0.468 RESID 72 (V): CB 32.311 32.311 30.678 1.633 RESID 72 (V): H 8.544 8.544 8.650 -0.106 RESID 73 (A): N 131.664 131.664 130.919 0.745 RESID 73 (A): HA 4.323 4.323 4.640 -0.317 RESID 73 (A): CA 51.746 51.746 52.137 -0.391 RESID 73 (A): CB 19.445 19.445 19.622 -0.177 RESID 73 (A): H 8.957 8.957 8.376 0.581 RESID 74 (L): N 120.722 120.722 123.093 -2.371 RESID 74 (L): HA 4.279 4.279 4.686 -0.407 RESID 74 (L): CA 55.191 55.191 55.163 0.028 RESID 74 (L): CB 42.356 42.356 42.287 0.069 RESID 74 (L): H 8.193 8.193 8.366 -0.173 RESID 75 (R): N 121.022 121.022 118.668 2.354 RESID 75 (R): HA 4.294 4.294 3.993 0.301 RESID 75 (R): CA 55.604 55.604 56.862 -1.258 RESID 75 (R): CB 30.856 30.856 29.019 1.837 RESID 75 (R): H 8.207 8.207 8.410 -0.203 RESID 76 (A): N 125.815 125.815 121.001 4.814 RESID 76 (A): HA 4.278 4.278 4.154 0.124 RESID 76 (A): CA 52.478 52.478 52.175 0.303 RESID 76 (A): CB 18.813 18.813 19.198 -0.385 RESID 76 (A): H 8.471 8.471 8.221 0.250 RESID 77 (G): N 109.110 109.110 108.524 0.586 RESID 77 (G): CA 45.336 45.336 45.952 -0.616 RESID 77 (G): H 8.506 8.506 9.470 -0.964 N HA C CA CB H RESID 3 (L): 5.155 -0.163 ----- -0.293 -1.603 -0.048 RESID 4 (K): -2.501 0.012 ----- 0.134 0.106 -0.125 RESID 5 (V): -0.431 -0.367 ----- 1.255 0.916 0.719 RESID 6 (K): 2.908 0.158 ----- 0.567 -1.119 0.523 RESID 7 (T): -0.993 0.450 ----- 0.224 0.426 0.832 RESID 8 (V): -3.878 0.100 ----- 0.101 -0.950 0.299 RESID 9 (S): -0.486 0.090 ----- -0.653 0.296 0.065 RESID 10 (N): -1.928 -0.278 ----- 0.153 -1.246 0.382 RESID 11 (K): 0.619 -0.178 ----- 1.133 0.414 -0.376 RESID 12 (V): -0.129 0.149 ----- 0.108 -0.595 0.505 RESID 13 (I): 2.760 -0.278 ----- 1.006 1.155 0.601 RESID 14 (Q): -2.178 0.183 ----- 0.054 0.202 0.254 RESID 15 (I): 5.309 -0.144 ----- 0.061 -1.612 0.943 RESID 16 (T): 1.011 0.394 ----- 0.181 0.955 0.503 RESID 17 (S): -4.840 -0.220 ----- -0.141 0.551 -0.942 RESID 18 (L): -2.334 0.017 ----- -0.015 -2.527 0.866 RESID 19 (T): -2.561 0.500 ----- -1.949 1.700 0.915 RESID 20 (D): 1.161 -0.290 ----- 2.019 -1.720 0.364 RESID 21 (D): -2.508 0.124 ----- -1.902 0.226 -0.617 RESID 22 (N): 3.583 0.071 ----- 1.676 0.238 -0.624 RESID 23 (T): -6.183 1.360 ----- -6.239 4.709 1.004 RESID 24 (I): -2.609 -0.055 ----- -3.321 -4.246 0.309 RESID 25 (A): 0.994 -0.160 ----- 0.669 0.306 1.280 RESID 26 (E): 1.115 -0.114 ----- 0.266 -0.525 -0.512 RESID 27 (L): 3.654 0.047 ----- 0.344 -2.071 0.449 RESID 28 (K): 0.881 -0.300 ----- 1.798 0.100 0.128 RESID 29 (G): -1.821 ----- ----- 0.154 ----- -0.338 RESID 30 (K): -0.486 0.044 ----- -1.234 -1.720 -0.071 RESID 31 (L): 0.361 0.132 ----- -0.562 0.778 -0.271 RESID 32 (E): 4.343 0.308 ----- 0.471 0.728 0.424 RESID 33 (E): -1.561 -0.097 ----- 0.349 0.041 -0.394 RESID 34 (S): -2.278 ----- ----- 0.083 0.362 0.132 RESID 35 (E): -3.504 -0.005 ----- -1.426 0.357 1.120 RESID 36 (G): -0.475 ----- ----- 0.371 ----- -0.066 RESID 37 (I): 3.846 ----- ----- -0.869 1.710 -0.921 RESID 38 (P): ----- -0.444 ----- 0.430 -0.538 ----- RESID 39 (G): 2.032 ----- ----- 1.024 ----- 0.413 RESID 40 (N): 0.509 -0.191 ----- 0.919 -1.671 0.312 RESID 41 (M): -1.234 0.062 ----- -1.572 -1.053 0.269 RESID 42 (I): 2.592 0.281 ----- 1.153 4.493 -0.451 RESID 43 (R): 5.251 -0.003 ----- -0.138 -0.587 0.985 RESID 44 (L): 0.100 0.099 ----- -0.828 3.037 0.150 RESID 45 (V): 3.068 -0.122 ----- -1.083 1.178 0.546 RESID 46 (Y): -1.914 0.236 ----- -0.372 1.389 -0.023 RESID 47 (Q): -0.972 -0.107 ----- -0.193 -2.180 0.146 RESID 48 (G): 1.282 ----- ----- 0.135 ----- -0.252 RESID 49 (K): 1.323 -0.095 ----- -0.363 -0.583 -0.093 RESID 50 (Q): 3.943 -0.195 ----- 1.439 -2.265 0.534 RESID 51 (L): 4.135 0.226 ----- -1.473 0.753 -0.307 RESID 52 (E): 2.005 -0.008 ----- -0.108 0.815 -0.466 RESID 53 (D): -0.022 -0.159 ----- -0.265 0.339 -0.354 RESID 54 (E): -3.822 0.174 ----- -0.693 -0.499 0.205 RESID 55 (K): 0.753 -0.208 ----- 1.208 1.220 0.050 RESID 56 (R): -2.468 0.599 ----- ----- 2.418 1.151 RESID 57 (L): 1.511 -0.175 ----- 2.046 -1.307 0.324 RESID 58 (K): -4.502 0.390 ----- -1.364 -0.541 0.416 RESID 59 (D): 1.980 -0.222 ----- 0.657 -0.693 -0.324 RESID 60 (Y): -3.282 0.330 ----- -2.430 0.505 -0.448 RESID 61 (Q): 0.116 0.115 ----- -0.543 -1.885 0.404 RESID 62 (M): 1.524 0.042 ----- 0.235 0.072 0.517 RESID 63 (S): 4.743 0.318 ----- -1.635 2.446 -0.638 RESID 64 (A): 2.413 -0.214 ----- 1.544 -1.220 0.458 RESID 65 (G): 2.126 ----- ----- 0.687 ----- 0.860 RESID 66 (A): -5.999 -0.058 ----- 0.649 0.349 -0.963 RESID 67 (T): 0.324 0.036 ----- 1.315 -0.224 -0.560 RESID 68 (F): -1.646 0.106 ----- -2.470 -1.007 0.461 RESID 69 (H): -5.623 0.268 ----- 1.480 -0.398 0.645 RESID 70 (M): 0.520 0.434 ----- -0.197 -0.517 0.336 RESID 71 (V): 1.873 -0.064 ----- 0.408 1.354 0.600 RESID 72 (V): -2.855 0.412 ----- 0.468 1.633 -0.106 RESID 73 (A): 0.745 -0.317 ----- -0.391 -0.177 0.581 RESID 74 (L): -2.371 -0.407 ----- 0.028 0.069 -0.173 RESID 75 (R): 2.354 0.301 ----- -1.258 1.837 -0.203 RESID 76 (A): 4.814 0.124 ----- 0.303 -0.385 0.250 RESID 77 (G): 0.586 ----- ----- -0.616 ----- -0.964 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 75 Average Difference: -0.167 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 79 Average Difference: -0.045 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 75 Average Difference: 0.079 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 70 Average Difference: -0.005 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 75 Average Difference: -0.162 +/- 0.538 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.611 3.531 RESID 2 (L): HA 4.474 4.474 5.162 -0.688 RESID 2 (L): CA 55.275 55.275 53.843 1.432 RESID 2 (L): CB 41.902 41.902 43.644 -1.742 RESID 2 (L): H 8.251 8.251 7.721 0.530 RESID 3 (L): N 126.326 126.326 121.516 4.810 RESID 3 (L): HA 4.796 4.796 4.937 -0.141 RESID 3 (L): CA 53.043 53.043 53.275 -0.232 RESID 3 (L): CB 44.508 44.508 46.038 -1.530 RESID 3 (L): H 8.307 8.307 8.223 0.084 RESID 4 (K): N 121.349 121.349 123.342 -1.993 RESID 4 (K): HA 5.080 5.080 4.978 0.102 RESID 4 (K): CA 54.632 54.632 54.776 -0.144 RESID 4 (K): CB 34.425 34.425 33.992 0.433 RESID 4 (K): H 8.428 8.428 8.484 -0.056 RESID 5 (V): N 122.408 122.408 122.577 -0.169 RESID 5 (V): HA 4.688 4.688 4.768 -0.080 RESID 5 (V): CA 60.326 60.326 60.196 0.130 RESID 5 (V): CB 33.830 33.830 32.984 0.846 RESID 5 (V): H 9.088 9.088 8.537 0.551 RESID 6 (K): N 127.778 127.778 125.160 2.618 RESID 6 (K): HA 5.352 5.352 5.127 0.225 RESID 6 (K): CA 54.675 54.675 53.988 0.687 RESID 6 (K): CB 34.184 34.184 34.696 -0.512 RESID 6 (K): H 9.029 9.029 8.564 0.465 RESID 7 (T): N 116.723 116.723 119.004 -2.281 RESID 7 (T): HA 4.860 4.860 4.394 0.466 RESID 7 (T): CA 60.392 60.392 60.997 -0.605 RESID 7 (T): CB 71.189 71.189 70.245 0.944 RESID 7 (T): H 8.790 8.790 8.282 0.508 RESID 8 (V): N 119.340 119.340 121.832 -2.492 RESID 8 (V): HA 4.103 4.103 3.976 0.127 RESID 8 (V): CA 64.712 64.712 64.042 0.670 RESID 8 (V): CB 31.160 31.160 31.365 -0.205 RESID 8 (V): H 8.872 8.872 8.470 0.402 RESID 9 (S): N 114.630 114.630 114.996 -0.366 RESID 9 (S): HA 4.513 4.513 4.431 0.082 RESID 9 (S): CA 57.913 57.913 58.556 -0.643 RESID 9 (S): CB 63.243 63.243 62.671 0.572 RESID 9 (S): H 7.859 7.859 7.979 -0.120 RESID 10 (N): N 115.509 115.509 117.721 -2.212 RESID 10 (N): HA 4.192 4.192 4.401 -0.209 RESID 10 (N): CA 54.961 54.961 54.523 0.438 RESID 10 (N): CB 36.295 36.295 37.676 -1.381 RESID 10 (N): H 8.229 8.229 7.905 0.324 RESID 11 (K): N 120.345 120.345 119.761 0.584 RESID 11 (K): HA 4.255 4.255 4.448 -0.193 RESID 11 (K): CA 56.347 56.347 55.234 1.113 RESID 11 (K): CB 32.936 32.936 32.954 -0.018 RESID 11 (K): H 7.315 7.315 7.485 -0.170 RESID 12 (V): N 125.270 125.270 124.978 0.292 RESID 12 (V): HA 4.637 4.637 4.666 -0.029 RESID 12 (V): CA 61.749 61.749 61.370 0.379 RESID 12 (V): CB 32.192 32.192 32.898 -0.706 RESID 12 (V): H 8.576 8.576 8.242 0.334 RESID 13 (I): N 130.928 130.928 128.259 2.669 RESID 13 (I): HA 4.153 4.153 4.386 -0.233 RESID 13 (I): CA 60.445 60.445 59.635 0.810 RESID 13 (I): CB 40.195 40.195 39.681 0.513 RESID 13 (I): H 9.486 9.486 8.992 0.494 RESID 14 (Q): N 124.762 124.762 127.130 -2.368 RESID 14 (Q): HA 5.062 5.062 4.835 0.227 RESID 14 (Q): CA 54.795 54.795 54.564 0.231 RESID 14 (Q): CB 29.601 29.601 29.259 0.342 RESID 14 (Q): H 8.803 8.803 8.493 0.310 RESID 15 (I): N 126.010 126.010 121.011 4.999 RESID 15 (I): HA 4.513 4.513 4.620 -0.107 RESID 15 (I): CA 59.639 59.639 59.721 -0.082 RESID 15 (I): CB 39.171 39.171 40.334 -1.163 RESID 15 (I): H 9.076 9.076 8.128 0.948 RESID 16 (T): N 118.074 118.074 117.275 0.799 RESID 16 (T): HA 4.904 4.904 4.604 0.300 RESID 16 (T): CA 61.462 61.462 61.632 -0.170 RESID 16 (T): CB 69.657 69.657 68.433 1.224 RESID 16 (T): H 9.047 9.047 8.478 0.569 RESID 17 (S): N 113.130 113.130 118.208 -5.078 RESID 17 (S): HA 4.440 4.440 4.628 -0.188 RESID 17 (S): CA 58.002 58.002 58.645 -0.643 RESID 17 (S): CB 64.268 64.268 63.674 0.594 RESID 17 (S): H 7.330 7.330 8.281 -0.951 RESID 18 (L): N 123.241 123.241 124.766 -1.525 RESID 18 (L): HA 4.739 4.739 4.792 -0.053 RESID 18 (L): CA 53.858 53.858 53.321 0.537 RESID 18 (L): CB 42.490 42.490 44.956 -2.466 RESID 18 (L): H 8.728 8.728 7.921 0.807 RESID 19 (T): N 111.915 111.915 115.430 -3.515 RESID 19 (T): HA 4.816 4.816 4.375 0.441 RESID 19 (T): CA 59.575 59.575 61.848 -2.273 RESID 19 (T): CB 72.043 72.043 70.140 1.903 RESID 19 (T): H 9.363 9.363 8.267 1.096 RESID 20 (D): N 117.183 117.183 115.193 1.990 RESID 20 (D): HA 4.333 4.333 4.763 -0.430 RESID 20 (D): CA 55.729 55.729 53.445 2.284 RESID 20 (D): CB 39.382 39.382 41.267 -1.885 RESID 20 (D): H 8.785 8.785 8.337 0.448 RESID 21 (D): N 116.327 116.327 117.849 -1.522 RESID 21 (D): HA 4.674 4.674 4.569 0.105 RESID 21 (D): CA 54.770 54.770 55.187 -0.417 RESID 21 (D): CB 42.294 42.294 41.595 0.699 RESID 21 (D): H 7.775 7.775 8.118 -0.343 RESID 22 (N): N 117.269 117.269 114.470 2.799 RESID 22 (N): HA 4.892 4.892 4.795 0.097 RESID 22 (N): CA 55.810 55.810 54.771 1.039 RESID 22 (N): CB 41.101 41.101 39.698 1.403 RESID 22 (N): H 7.829 7.829 8.139 -0.310 RESID 23 (T): N 108.639 108.639 113.863 -5.224 RESID 23 (T): HA 5.206 5.206 3.908 1.298 RESID 23 (T): CA 59.830 59.830 66.249 -6.418 RESID 23 (T): CB 72.396 72.396 67.520 4.876 RESID 23 (T): H 9.145 9.145 8.021 1.124 RESID 24 (I): N 120.336 120.336 122.552 -2.216 RESID 24 (I): HA 3.686 3.686 3.830 -0.144 RESID 24 (I): CA 61.580 61.580 65.344 -3.764 RESID 24 (I): CB 33.344 33.344 37.790 -4.446 RESID 24 (I): H 8.477 8.477 8.113 0.364 RESID 25 (A): N 123.489 123.489 122.448 1.041 RESID 25 (A): HA 3.871 3.871 4.062 -0.191 RESID 25 (A): CA 55.956 55.956 55.339 0.617 RESID 25 (A): CB 18.160 18.160 17.900 0.260 RESID 25 (A): H 8.951 8.951 7.729 1.222 RESID 26 (E): N 120.101 120.101 119.158 0.943 RESID 26 (E): HA 4.015 4.015 4.161 -0.146 RESID 26 (E): CA 59.351 59.351 59.075 0.276 RESID 26 (E): CB 28.722 28.722 29.257 -0.535 RESID 26 (E): H 7.988 7.988 8.550 -0.562 RESID 27 (L): N 124.025 124.025 120.312 3.713 RESID 27 (L): HA 4.033 4.033 4.028 0.005 RESID 27 (L): CA 58.662 58.662 57.787 0.875 RESID 27 (L): CB 40.157 40.157 42.170 -2.013 RESID 27 (L): H 8.083 8.083 7.878 0.205 RESID 28 (K): N 119.471 119.471 118.653 0.818 RESID 28 (K): HA 3.799 3.799 4.157 -0.358 RESID 28 (K): CA 61.510 61.510 59.611 1.899 RESID 28 (K): CB 31.848 31.848 31.661 0.187 RESID 28 (K): H 8.746 8.746 8.692 0.054 RESID 29 (G): N 106.034 106.034 107.844 -1.810 RESID 29 (G): CA 47.042 47.042 46.874 0.168 RESID 29 (G): H 8.096 8.096 8.494 -0.398 RESID 30 (K): N 121.196 121.196 122.094 -0.898 RESID 30 (K): HA 4.237 4.237 4.160 0.077 RESID 30 (K): CA 57.342 57.342 58.804 -1.462 RESID 30 (K): CB 30.533 30.533 32.428 -1.895 RESID 30 (K): H 7.704 7.704 7.819 -0.115 RESID 31 (L): N 121.657 121.657 121.224 0.433 RESID 31 (L): HA 4.295 4.295 4.079 0.216 RESID 31 (L): CA 57.282 57.282 57.968 -0.686 RESID 31 (L): CB 42.192 42.192 42.218 -0.026 RESID 31 (L): H 7.948 7.948 8.306 -0.358 RESID 32 (E): N 123.295 123.295 118.657 4.638 RESID 32 (E): HA 4.354 4.354 4.018 0.336 RESID 32 (E): CA 59.304 59.304 58.801 0.503 RESID 32 (E): CB 29.339 29.339 28.701 0.638 RESID 32 (E): H 8.714 8.714 8.278 0.436 RESID 33 (E): N 118.296 118.296 119.429 -1.133 RESID 33 (E): HA 3.986 3.986 4.085 -0.099 RESID 33 (E): CA 59.142 59.142 58.790 0.352 RESID 33 (E): CB 29.602 29.602 29.635 -0.033 RESID 33 (E): H 7.470 7.470 7.835 -0.365 RESID 34 (S): N 112.266 112.266 114.686 -2.420 RESID 34 (S): CA 61.150 61.150 61.243 -0.093 RESID 34 (S): CB 63.578 63.578 63.114 0.464 RESID 34 (S): H 8.054 8.054 7.939 0.115 RESID 35 (E): N 116.449 116.449 120.022 -3.573 RESID 35 (E): HA 4.367 4.367 4.390 -0.023 RESID 35 (E): CA 55.056 55.056 56.588 -1.532 RESID 35 (E): CB 30.544 30.544 30.042 0.502 RESID 35 (E): H 8.908 8.908 7.808 1.100 RESID 36 (G): N 108.168 108.168 108.516 -0.348 RESID 36 (G): CA 46.424 46.424 46.084 0.341 RESID 36 (G): H 7.930 7.930 7.691 0.239 RESID 37 (I): N 120.326 120.326 116.128 4.198 RESID 37 (I): CA 56.730 56.730 57.538 -0.808 RESID 37 (I): CB 41.219 41.219 39.469 1.750 RESID 37 (I): H 6.446 6.446 7.223 -0.777 RESID 38 (P): HA 4.176 4.176 4.610 -0.434 RESID 38 (P): CA 63.018 63.018 62.600 0.418 RESID 38 (P): CB 32.159 32.159 32.656 -0.497 RESID 39 (G): N 111.710 111.710 109.059 2.651 RESID 39 (G): CA 47.606 47.606 46.605 1.001 RESID 39 (G): H 9.228 9.228 8.848 0.380 RESID 40 (N): N 114.967 114.967 114.373 0.594 RESID 40 (N): HA 4.512 4.512 4.703 -0.191 RESID 40 (N): CA 54.473 54.473 53.639 0.834 RESID 40 (N): CB 36.510 36.510 38.389 -1.879 RESID 40 (N): H 8.325 8.325 7.886 0.439 RESID 41 (M): N 118.446 118.446 119.258 -0.812 RESID 41 (M): HA 4.557 4.557 4.526 0.031 RESID 41 (M): CA 54.886 54.886 56.880 -1.994 RESID 41 (M): CB 32.632 32.632 33.700 -1.068 RESID 41 (M): H 8.247 8.247 7.905 0.342 RESID 42 (I): N 119.569 119.569 117.863 1.706 RESID 42 (I): HA 4.096 4.096 3.760 0.336 RESID 42 (I): CA 62.749 62.749 62.135 0.614 RESID 42 (I): CB 39.436 39.436 35.579 3.857 RESID 42 (I): H 7.422 7.422 7.766 -0.344 RESID 43 (R): N 127.179 127.179 121.558 5.621 RESID 43 (R): HA 4.580 4.580 4.673 -0.093 RESID 43 (R): CA 53.962 53.962 53.746 0.216 RESID 43 (R): CB 31.029 31.029 31.653 -0.624 RESID 43 (R): H 8.967 8.967 7.964 1.003 RESID 44 (L): N 122.639 122.639 121.692 0.947 RESID 44 (L): HA 5.407 5.407 5.236 0.171 RESID 44 (L): CA 52.695 52.695 53.462 -0.767 RESID 44 (L): CB 46.655 46.655 43.879 2.776 RESID 44 (L): H 8.603 8.603 8.488 0.115 RESID 45 (V): N 121.931 121.931 118.987 2.944 RESID 45 (V): HA 4.708 4.708 4.816 -0.108 RESID 45 (V): CA 60.583 60.583 61.214 -0.631 RESID 45 (V): CB 34.601 34.601 33.444 1.157 RESID 45 (V): H 8.960 8.960 8.605 0.355 RESID 46 (Y): N 126.384 126.384 128.527 -2.143 RESID 46 (Y): HA 5.089 5.089 4.792 0.297 RESID 46 (Y): CA 56.075 56.075 56.200 -0.125 RESID 46 (Y): CB 41.669 41.669 39.882 1.787 RESID 46 (Y): H 8.879 8.879 8.846 0.033 RESID 47 (Q): N 127.041 127.041 128.054 -1.013 RESID 47 (Q): HA 3.656 3.656 3.954 -0.298 RESID 47 (Q): CA 56.274 56.274 56.615 -0.341 RESID 47 (Q): CB 25.441 25.441 27.814 -2.373 RESID 47 (Q): H 9.323 9.323 9.525 -0.202 RESID 48 (G): N 102.991 102.991 102.640 0.351 RESID 48 (G): CA 45.373 45.373 45.329 0.044 RESID 48 (G): H 8.358 8.358 8.643 -0.285 RESID 49 (K): N 121.595 121.595 120.979 0.616 RESID 49 (K): HA 4.617 4.617 4.690 -0.073 RESID 49 (K): CA 54.340 54.340 54.443 -0.103 RESID 49 (K): CB 34.201 34.201 34.661 -0.460 RESID 49 (K): H 7.819 7.819 8.001 -0.182 RESID 50 (Q): N 122.484 122.484 119.099 3.385 RESID 50 (Q): HA 4.585 4.585 4.731 -0.146 RESID 50 (Q): CA 55.778 55.778 54.575 1.203 RESID 50 (Q): CB 28.701 28.701 31.186 -2.486 RESID 50 (Q): H 8.757 8.757 8.457 0.300 RESID 51 (L): N 125.130 125.130 120.034 5.096 RESID 51 (L): HA 4.300 4.300 3.980 0.320 RESID 51 (L): CA 54.139 54.139 55.244 -1.105 RESID 51 (L): CB 42.225 42.225 41.246 0.979 RESID 51 (L): H 8.442 8.442 9.025 -0.583 RESID 52 (E): N 122.551 122.551 121.061 1.490 RESID 52 (E): HA 4.459 4.459 4.474 -0.015 RESID 52 (E): CA 56.110 56.110 56.789 -0.679 RESID 52 (E): CB 31.046 31.046 30.389 0.657 RESID 52 (E): H 8.125 8.125 8.790 -0.665 RESID 53 (D): N 122.235 122.235 122.088 0.147 RESID 53 (D): HA 4.145 4.145 4.374 -0.229 RESID 53 (D): CA 57.699 57.699 58.201 -0.502 RESID 53 (D): CB 41.011 41.011 40.730 0.281 RESID 53 (D): H 8.346 8.346 8.804 -0.458 RESID 54 (E): N 113.128 113.128 117.272 -4.144 RESID 54 (E): HA 4.315 4.315 4.143 0.172 RESID 54 (E): CA 57.336 57.336 58.137 -0.801 RESID 54 (E): CB 29.042 29.042 29.655 -0.613 RESID 54 (E): H 8.756 8.756 8.474 0.282 RESID 55 (K): N 119.869 119.869 118.962 0.907 RESID 55 (K): HA 4.251 4.251 4.448 -0.197 RESID 55 (K): CA 55.957 55.957 54.785 1.172 RESID 55 (K): CB 32.944 32.944 31.502 1.442 RESID 55 (K): H 7.677 7.677 7.660 0.017 RESID 56 (R): N 117.724 117.724 120.240 -2.516 RESID 56 (R): HA 4.724 4.724 4.183 0.541 RESID 56 (R): CB 31.120 31.120 28.735 2.385 RESID 56 (R): H 8.797 8.797 7.683 1.114 RESID 57 (L): N 123.223 123.223 121.746 1.477 RESID 57 (L): HA 4.038 4.038 4.224 -0.186 RESID 57 (L): CA 59.424 59.424 57.360 2.064 RESID 57 (L): CB 40.398 40.398 41.706 -1.308 RESID 57 (L): H 8.728 8.728 8.422 0.306 RESID 58 (K): N 114.073 114.073 118.488 -4.415 RESID 58 (K): HA 4.409 4.409 3.999 0.410 RESID 58 (K): CA 57.834 57.834 59.094 -1.260 RESID 58 (K): CB 31.124 31.124 31.608 -0.484 RESID 58 (K): H 8.681 8.681 8.273 0.408 RESID 59 (D): N 120.640 120.640 118.697 1.943 RESID 59 (D): HA 4.419 4.419 4.529 -0.110 RESID 59 (D): CA 56.506 56.506 55.755 0.751 RESID 59 (D): CB 40.048 40.048 40.949 -0.901 RESID 59 (D): H 7.862 7.862 8.092 -0.230 RESID 60 (Y): N 117.775 117.775 119.965 -2.190 RESID 60 (Y): HA 4.616 4.616 4.246 0.370 RESID 60 (Y): CA 58.150 58.150 60.813 -2.663 RESID 60 (Y): CB 39.329 39.329 39.175 0.154 RESID 60 (Y): H 7.545 7.545 7.941 -0.396 RESID 61 (Q): N 117.450 117.450 116.859 0.591 RESID 61 (Q): HA 4.183 4.183 4.079 0.104 RESID 61 (Q): CA 56.617 56.617 57.308 -0.691 RESID 61 (Q): CB 26.578 26.578 28.379 -1.801 RESID 61 (Q): H 8.155 8.155 7.958 0.197 RESID 62 (M): N 120.193 120.193 118.107 2.086 RESID 62 (M): HA 4.470 4.470 4.394 0.076 RESID 62 (M): CA 55.767 55.767 55.829 -0.062 RESID 62 (M): CB 33.105 33.105 32.706 0.399 RESID 62 (M): H 7.997 7.997 7.353 0.644 RESID 63 (S): N 116.722 116.722 112.081 4.641 RESID 63 (S): HA 4.530 4.530 4.164 0.366 RESID 63 (S): CA 57.654 57.654 59.357 -1.703 RESID 63 (S): CB 64.803 64.803 62.412 2.391 RESID 63 (S): H 8.073 8.073 8.646 -0.573 RESID 64 (A): N 123.286 123.286 120.569 2.717 RESID 64 (A): HA 4.256 4.256 4.458 -0.202 RESID 64 (A): CA 53.566 53.566 51.980 1.586 RESID 64 (A): CB 18.242 18.242 19.346 -1.104 RESID 64 (A): H 8.492 8.492 8.011 0.481 RESID 65 (G): N 110.294 110.294 108.178 2.116 RESID 65 (G): CA 45.127 45.127 44.493 0.634 RESID 65 (G): H 8.907 8.907 8.023 0.884 RESID 66 (A): N 123.229 123.229 129.278 -6.049 RESID 66 (A): HA 4.288 4.288 4.231 0.057 RESID 66 (A): CA 52.876 52.876 52.209 0.667 RESID 66 (A): CB 19.826 19.826 19.444 0.382 RESID 66 (A): H 7.572 7.572 8.665 -1.093 RESID 67 (T): N 116.161 116.161 115.348 0.813 RESID 67 (T): HA 5.060 5.060 4.414 0.646 RESID 67 (T): CA 61.493 61.493 60.112 1.381 RESID 67 (T): CB 71.022 71.022 70.979 0.043 RESID 67 (T): H 8.253 8.253 8.569 -0.316 RESID 68 (F): N 124.518 124.518 126.391 -1.873 RESID 68 (F): HA 5.369 5.369 5.149 0.220 RESID 68 (F): CA 54.013 54.013 56.307 -2.294 RESID 68 (F): CB 40.893 40.893 41.953 -1.060 RESID 68 (F): H 8.989 8.989 8.353 0.636 RESID 69 (H): N 120.835 120.835 126.973 -6.138 RESID 69 (H): HA 5.146 5.146 4.884 0.262 RESID 69 (H): CA 56.131 56.131 55.109 1.022 RESID 69 (H): CB 31.584 31.584 31.098 0.486 RESID 69 (H): H 9.300 9.300 8.509 0.791 RESID 70 (M): N 122.731 122.731 122.602 0.129 RESID 70 (M): HA 5.199 5.199 4.657 0.542 RESID 70 (M): CA 54.683 54.683 54.818 -0.135 RESID 70 (M): CB 35.426 35.426 35.898 -0.472 RESID 70 (M): H 8.563 8.563 8.456 0.107 RESID 71 (V): N 128.801 128.801 126.824 1.977 RESID 71 (V): HA 4.277 4.277 4.338 -0.061 RESID 71 (V): CA 61.343 61.343 60.166 1.177 RESID 71 (V): CB 34.656 34.656 33.009 1.647 RESID 71 (V): H 9.118 9.118 8.424 0.694 RESID 72 (V): N 125.528 125.528 129.006 -3.478 RESID 72 (V): HA 4.618 4.618 4.260 0.358 RESID 72 (V): CA 61.485 61.485 60.364 1.121 RESID 72 (V): CB 32.311 32.311 32.856 -0.545 RESID 72 (V): H 8.544 8.544 8.470 0.074 RESID 73 (A): N 131.664 131.664 131.986 -0.322 RESID 73 (A): HA 4.323 4.323 4.732 -0.409 RESID 73 (A): CA 51.746 51.746 51.446 0.300 RESID 73 (A): CB 19.445 19.445 18.228 1.217 RESID 73 (A): H 8.957 8.957 8.340 0.617 RESID 74 (L): N 120.722 120.722 120.229 0.493 RESID 74 (L): HA 4.279 4.279 4.537 -0.258 RESID 74 (L): CA 55.191 55.191 55.428 -0.237 RESID 74 (L): CB 42.356 42.356 41.103 1.253 RESID 74 (L): H 8.193 8.193 8.276 -0.083 RESID 75 (R): N 121.022 121.022 120.695 0.327 RESID 75 (R): HA 4.294 4.294 4.345 -0.051 RESID 75 (R): CA 55.604 55.604 56.706 -1.103 RESID 75 (R): CB 30.856 30.856 30.846 0.010 RESID 75 (R): H 8.207 8.207 8.189 0.018 RESID 76 (A): N 125.815 125.815 119.510 6.305 RESID 76 (A): HA 4.278 4.278 4.423 -0.145 RESID 76 (A): CA 52.478 52.478 51.817 0.661 RESID 76 (A): CB 18.813 18.813 19.784 -0.971 RESID 76 (A): H 8.471 8.471 7.944 0.527 RESID 77 (G): N 109.110 109.110 107.992 1.118 RESID 77 (G): CA 45.336 45.336 45.089 0.247 RESID 77 (G): H 8.506 8.506 8.290 0.216 N HA C CA CB H RESID 3 (L): 4.810 -0.141 ----- -0.232 -1.530 0.084 RESID 4 (K): -1.993 0.102 ----- -0.144 0.433 -0.056 RESID 5 (V): -0.169 -0.080 ----- 0.130 0.846 0.551 RESID 6 (K): 2.618 0.225 ----- 0.687 -0.512 0.465 RESID 7 (T): -2.281 0.466 ----- -0.605 0.944 0.508 RESID 8 (V): -2.492 0.127 ----- 0.670 -0.205 0.402 RESID 9 (S): -0.366 0.082 ----- -0.643 0.572 -0.120 RESID 10 (N): -2.212 -0.209 ----- 0.438 -1.381 0.324 RESID 11 (K): 0.584 -0.193 ----- 1.113 -0.018 -0.170 RESID 12 (V): 0.292 -0.029 ----- 0.379 -0.706 0.334 RESID 13 (I): 2.669 -0.233 ----- 0.810 0.513 0.494 RESID 14 (Q): -2.368 0.227 ----- 0.231 0.342 0.310 RESID 15 (I): 4.999 -0.107 ----- -0.082 -1.163 0.948 RESID 16 (T): 0.799 0.300 ----- -0.170 1.224 0.569 RESID 17 (S): -5.078 -0.188 ----- -0.643 0.594 -0.951 RESID 18 (L): -1.525 -0.053 ----- 0.537 -2.466 0.807 RESID 19 (T): -3.515 0.441 ----- -2.273 1.903 1.096 RESID 20 (D): 1.990 -0.430 ----- 2.284 -1.885 0.448 RESID 21 (D): -1.522 0.105 ----- -0.417 0.699 -0.343 RESID 22 (N): 2.799 0.097 ----- 1.039 1.403 -0.310 RESID 23 (T): -5.224 1.298 ----- -6.418 4.876 1.124 RESID 24 (I): -2.216 -0.144 ----- -3.764 -4.446 0.364 RESID 25 (A): 1.041 -0.191 ----- 0.617 0.260 1.222 RESID 26 (E): 0.943 -0.146 ----- 0.276 -0.535 -0.562 RESID 27 (L): 3.713 0.005 ----- 0.875 -2.013 0.205 RESID 28 (K): 0.818 -0.358 ----- 1.899 0.187 0.054 RESID 29 (G): -1.810 ----- ----- 0.168 ----- -0.398 RESID 30 (K): -0.898 0.077 ----- -1.462 -1.895 -0.115 RESID 31 (L): 0.433 0.216 ----- -0.686 -0.026 -0.358 RESID 32 (E): 4.638 0.336 ----- 0.503 0.638 0.436 RESID 33 (E): -1.133 -0.099 ----- 0.352 -0.033 -0.365 RESID 34 (S): -2.420 ----- ----- -0.093 0.464 0.115 RESID 35 (E): -3.573 -0.023 ----- -1.532 0.502 1.100 RESID 36 (G): -0.348 ----- ----- 0.341 ----- 0.239 RESID 37 (I): 4.198 ----- ----- -0.808 1.750 -0.777 RESID 38 (P): ----- -0.434 ----- 0.418 -0.497 ----- RESID 39 (G): 2.651 ----- ----- 1.001 ----- 0.380 RESID 40 (N): 0.594 -0.191 ----- 0.834 -1.879 0.439 RESID 41 (M): -0.812 0.031 ----- -1.994 -1.068 0.342 RESID 42 (I): 1.706 0.336 ----- 0.614 3.857 -0.344 RESID 43 (R): 5.621 -0.093 ----- 0.216 -0.624 1.003 RESID 44 (L): 0.947 0.171 ----- -0.767 2.776 0.115 RESID 45 (V): 2.944 -0.108 ----- -0.631 1.157 0.355 RESID 46 (Y): -2.143 0.297 ----- -0.125 1.787 0.033 RESID 47 (Q): -1.013 -0.298 ----- -0.341 -2.373 -0.202 RESID 48 (G): 0.351 ----- ----- 0.044 ----- -0.285 RESID 49 (K): 0.616 -0.073 ----- -0.103 -0.460 -0.182 RESID 50 (Q): 3.385 -0.146 ----- 1.203 -2.486 0.300 RESID 51 (L): 5.096 0.320 ----- -1.105 0.979 -0.583 RESID 52 (E): 1.490 -0.015 ----- -0.679 0.657 -0.665 RESID 53 (D): 0.147 -0.229 ----- -0.502 0.281 -0.458 RESID 54 (E): -4.144 0.172 ----- -0.801 -0.613 0.282 RESID 55 (K): 0.907 -0.197 ----- 1.172 1.442 0.017 RESID 56 (R): -2.516 0.541 ----- ----- 2.385 1.114 RESID 57 (L): 1.477 -0.186 ----- 2.064 -1.308 0.306 RESID 58 (K): -4.415 0.410 ----- -1.260 -0.484 0.408 RESID 59 (D): 1.943 -0.110 ----- 0.751 -0.901 -0.230 RESID 60 (Y): -2.190 0.370 ----- -2.663 0.154 -0.396 RESID 61 (Q): 0.591 0.104 ----- -0.691 -1.801 0.197 RESID 62 (M): 2.086 0.076 ----- -0.062 0.399 0.644 RESID 63 (S): 4.641 0.366 ----- -1.703 2.391 -0.573 RESID 64 (A): 2.717 -0.202 ----- 1.586 -1.104 0.481 RESID 65 (G): 2.116 ----- ----- 0.634 ----- 0.884 RESID 66 (A): -6.049 0.057 ----- 0.667 0.382 -1.093 RESID 67 (T): 0.813 0.646 ----- 1.381 0.043 -0.316 RESID 68 (F): -1.873 0.220 ----- -2.294 -1.060 0.636 RESID 69 (H): -6.138 0.262 ----- 1.022 0.486 0.791 RESID 70 (M): 0.129 0.542 ----- -0.135 -0.472 0.107 RESID 71 (V): 1.977 -0.061 ----- 1.177 1.647 0.694 RESID 72 (V): -3.478 0.358 ----- 1.121 -0.545 0.074 RESID 73 (A): -0.322 -0.409 ----- 0.300 1.217 0.617 RESID 74 (L): 0.493 -0.258 ----- -0.237 1.253 -0.083 RESID 75 (R): 0.327 -0.051 ----- -1.103 0.010 0.018 RESID 76 (A): 6.305 -0.145 ----- 0.661 -0.971 0.527 RESID 77 (G): 1.118 ----- ----- 0.247 ----- 0.216 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 75 Average Difference: -0.238 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 79 Average Difference: -0.028 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 75 Average Difference: 0.070 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 70 Average Difference: -0.032 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: -0.184 +/- 0.514 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.142 125.142 121.639 3.503 RESID 2 (L): HA 4.474 4.474 5.173 -0.699 RESID 2 (L): CA 55.275 55.275 53.905 1.370 RESID 2 (L): CB 41.902 41.902 43.696 -1.794 RESID 2 (L): H 8.251 8.251 7.748 0.503 RESID 3 (L): N 126.326 126.326 121.580 4.746 RESID 3 (L): HA 4.796 4.796 4.942 -0.146 RESID 3 (L): CA 53.043 53.043 53.248 -0.205 RESID 3 (L): CB 44.508 44.508 46.072 -1.564 RESID 3 (L): H 8.307 8.307 8.282 0.025 RESID 4 (K): N 121.349 121.349 123.644 -2.295 RESID 4 (K): HA 5.080 5.080 4.960 0.120 RESID 4 (K): CA 54.632 54.632 54.802 -0.170 RESID 4 (K): CB 34.425 34.425 33.997 0.428 RESID 4 (K): H 8.428 8.428 8.466 -0.038 RESID 5 (V): N 122.408 122.408 123.114 -0.706 RESID 5 (V): HA 4.688 4.688 4.894 -0.206 RESID 5 (V): CA 60.326 60.326 59.083 1.243 RESID 5 (V): CB 33.830 33.830 32.351 1.479 RESID 5 (V): H 9.088 9.088 8.480 0.608 RESID 6 (K): N 127.778 127.778 125.542 2.236 RESID 6 (K): HA 5.352 5.352 5.108 0.244 RESID 6 (K): CA 54.675 54.675 54.214 0.461 RESID 6 (K): CB 34.184 34.184 34.736 -0.552 RESID 6 (K): H 9.029 9.029 8.518 0.511 RESID 7 (T): N 116.723 116.723 118.663 -1.940 RESID 7 (T): HA 4.860 4.860 4.489 0.371 RESID 7 (T): CA 60.392 60.392 61.538 -1.146 RESID 7 (T): CB 71.189 71.189 70.234 0.956 RESID 7 (T): H 8.790 8.790 8.121 0.669 RESID 8 (V): N 119.340 119.340 121.655 -2.315 RESID 8 (V): HA 4.103 4.103 3.985 0.118 RESID 8 (V): CA 64.712 64.712 64.411 0.301 RESID 8 (V): CB 31.160 31.160 32.180 -1.020 RESID 8 (V): H 8.872 8.872 8.540 0.332 RESID 9 (S): N 114.630 114.630 115.893 -1.263 RESID 9 (S): HA 4.513 4.513 4.466 0.047 RESID 9 (S): CA 57.913 57.913 58.586 -0.673 RESID 9 (S): CB 63.243 63.243 62.662 0.581 RESID 9 (S): H 7.859 7.859 7.821 0.038 RESID 10 (N): N 115.509 115.509 117.511 -2.002 RESID 10 (N): HA 4.192 4.192 4.326 -0.134 RESID 10 (N): CA 54.961 54.961 54.770 0.191 RESID 10 (N): CB 36.295 36.295 37.509 -1.214 RESID 10 (N): H 8.229 8.229 7.933 0.296 RESID 11 (K): N 120.345 120.345 119.798 0.547 RESID 11 (K): HA 4.255 4.255 4.444 -0.189 RESID 11 (K): CA 56.347 56.347 55.233 1.114 RESID 11 (K): CB 32.936 32.936 32.942 -0.006 RESID 11 (K): H 7.315 7.315 7.500 -0.185 RESID 12 (V): N 125.270 125.270 124.967 0.303 RESID 12 (V): HA 4.637 4.637 4.665 -0.028 RESID 12 (V): CA 61.749 61.749 61.264 0.485 RESID 12 (V): CB 32.192 32.192 32.810 -0.618 RESID 12 (V): H 8.576 8.576 8.248 0.328 RESID 13 (I): N 130.928 130.928 128.548 2.380 RESID 13 (I): HA 4.153 4.153 4.330 -0.177 RESID 13 (I): CA 60.445 60.445 59.614 0.831 RESID 13 (I): CB 40.195 40.195 40.026 0.169 RESID 13 (I): H 9.486 9.486 8.901 0.585 RESID 14 (Q): N 124.762 124.762 128.573 -3.811 RESID 14 (Q): HA 5.062 5.062 4.750 0.312 RESID 14 (Q): CA 54.795 54.795 54.980 -0.185 RESID 14 (Q): CB 29.601 29.601 29.541 0.060 RESID 14 (Q): H 8.803 8.803 8.580 0.223 RESID 15 (I): N 126.010 126.010 123.307 2.703 RESID 15 (I): HA 4.513 4.513 4.643 -0.130 RESID 15 (I): CA 59.639 59.639 59.441 0.198 RESID 15 (I): CB 39.171 39.171 40.243 -1.072 RESID 15 (I): H 9.076 9.076 8.199 0.877 RESID 16 (T): N 118.074 118.074 117.245 0.829 RESID 16 (T): HA 4.904 4.904 4.609 0.295 RESID 16 (T): CA 61.462 61.462 61.654 -0.192 RESID 16 (T): CB 69.657 69.657 68.517 1.140 RESID 16 (T): H 9.047 9.047 8.484 0.563 RESID 17 (S): N 113.130 113.130 118.393 -5.263 RESID 17 (S): HA 4.440 4.440 4.637 -0.197 RESID 17 (S): CA 58.002 58.002 58.620 -0.618 RESID 17 (S): CB 64.268 64.268 63.678 0.590 RESID 17 (S): H 7.330 7.330 8.295 -0.965 RESID 18 (L): N 123.241 123.241 124.739 -1.498 RESID 18 (L): HA 4.739 4.739 4.814 -0.075 RESID 18 (L): CA 53.858 53.858 53.559 0.299 RESID 18 (L): CB 42.490 42.490 44.959 -2.470 RESID 18 (L): H 8.728 8.728 7.923 0.805 RESID 19 (T): N 111.915 111.915 115.743 -3.828 RESID 19 (T): HA 4.816 4.816 4.349 0.467 RESID 19 (T): CA 59.575 59.575 61.654 -2.079 RESID 19 (T): CB 72.043 72.043 69.839 2.204 RESID 19 (T): H 9.363 9.363 8.331 1.032 RESID 20 (D): N 117.183 117.183 116.847 0.336 RESID 20 (D): HA 4.333 4.333 4.714 -0.381 RESID 20 (D): CA 55.729 55.729 53.353 2.376 RESID 20 (D): CB 39.382 39.382 41.427 -2.045 RESID 20 (D): H 8.785 8.785 8.361 0.424 RESID 21 (D): N 116.327 116.327 119.193 -2.866 RESID 21 (D): HA 4.674 4.674 4.607 0.067 RESID 21 (D): CA 54.770 54.770 55.170 -0.400 RESID 21 (D): CB 42.294 42.294 41.716 0.578 RESID 21 (D): H 7.775 7.775 8.070 -0.295 RESID 22 (N): N 117.269 117.269 114.182 3.087 RESID 22 (N): HA 4.892 4.892 4.782 0.110 RESID 22 (N): CA 55.810 55.810 54.357 1.453 RESID 22 (N): CB 41.101 41.101 39.843 1.258 RESID 22 (N): H 7.829 7.829 8.054 -0.225 RESID 23 (T): N 108.639 108.639 113.336 -4.697 RESID 23 (T): HA 5.206 5.206 3.876 1.330 RESID 23 (T): CA 59.830 59.830 66.365 -6.535 RESID 23 (T): CB 72.396 72.396 67.492 4.904 RESID 23 (T): H 9.145 9.145 7.884 1.261 RESID 24 (I): N 120.336 120.336 122.550 -2.214 RESID 24 (I): HA 3.686 3.686 3.825 -0.139 RESID 24 (I): CA 61.580 61.580 65.347 -3.767 RESID 24 (I): CB 33.344 33.344 37.786 -4.442 RESID 24 (I): H 8.477 8.477 8.104 0.373 RESID 25 (A): N 123.489 123.489 122.292 1.197 RESID 25 (A): HA 3.871 3.871 4.073 -0.202 RESID 25 (A): CA 55.956 55.956 55.316 0.640 RESID 25 (A): CB 18.160 18.160 17.819 0.341 RESID 25 (A): H 8.951 8.951 7.736 1.215 RESID 26 (E): N 120.101 120.101 119.143 0.958 RESID 26 (E): HA 4.015 4.015 4.175 -0.160 RESID 26 (E): CA 59.351 59.351 58.807 0.544 RESID 26 (E): CB 28.722 28.722 29.087 -0.365 RESID 26 (E): H 7.988 7.988 8.539 -0.551 RESID 27 (L): N 124.025 124.025 120.229 3.796 RESID 27 (L): HA 4.033 4.033 4.032 0.001 RESID 27 (L): CA 58.662 58.662 57.823 0.839 RESID 27 (L): CB 40.157 40.157 42.135 -1.978 RESID 27 (L): H 8.083 8.083 7.895 0.188 RESID 28 (K): N 119.471 119.471 118.641 0.830 RESID 28 (K): HA 3.799 3.799 4.150 -0.351 RESID 28 (K): CA 61.510 61.510 59.626 1.884 RESID 28 (K): CB 31.848 31.848 31.659 0.189 RESID 28 (K): H 8.746 8.746 8.679 0.067 RESID 29 (G): N 106.034 106.034 107.863 -1.829 RESID 29 (G): CA 47.042 47.042 46.908 0.134 RESID 29 (G): H 8.096 8.096 8.427 -0.331 RESID 30 (K): N 121.196 121.196 122.173 -0.977 RESID 30 (K): HA 4.237 4.237 4.184 0.053 RESID 30 (K): CA 57.342 57.342 58.221 -0.879 RESID 30 (K): CB 30.533 30.533 32.301 -1.768 RESID 30 (K): H 7.704 7.704 7.833 -0.129 RESID 31 (L): N 121.657 121.657 121.235 0.422 RESID 31 (L): HA 4.295 4.295 4.080 0.215 RESID 31 (L): CA 57.282 57.282 58.157 -0.875 RESID 31 (L): CB 42.192 42.192 42.247 -0.055 RESID 31 (L): H 7.948 7.948 8.260 -0.312 RESID 32 (E): N 123.295 123.295 118.635 4.660 RESID 32 (E): HA 4.354 4.354 4.008 0.345 RESID 32 (E): CA 59.304 59.304 58.843 0.461 RESID 32 (E): CB 29.339 29.339 28.707 0.632 RESID 32 (E): H 8.714 8.714 8.262 0.452 RESID 33 (E): N 118.296 118.296 119.886 -1.590 RESID 33 (E): HA 3.986 3.986 4.084 -0.098 RESID 33 (E): CA 59.142 59.142 58.827 0.315 RESID 33 (E): CB 29.602 29.602 29.587 0.015 RESID 33 (E): H 7.470 7.470 7.871 -0.401 RESID 34 (S): N 112.266 112.266 114.382 -2.116 RESID 34 (S): CA 61.150 61.150 60.940 0.210 RESID 34 (S): CB 63.578 63.578 63.194 0.384 RESID 34 (S): H 8.054 8.054 7.987 0.067 RESID 35 (E): N 116.449 116.449 120.193 -3.744 RESID 35 (E): HA 4.367 4.367 4.363 0.004 RESID 35 (E): CA 55.056 55.056 56.550 -1.494 RESID 35 (E): CB 30.544 30.544 29.908 0.636 RESID 35 (E): H 8.908 8.908 7.822 1.086 RESID 36 (G): N 108.168 108.168 108.576 -0.408 RESID 36 (G): CA 46.424 46.424 45.909 0.515 RESID 36 (G): H 7.930 7.930 7.602 0.328 RESID 37 (I): N 120.326 120.326 121.524 -1.198 RESID 37 (I): CA 56.730 56.730 57.874 -1.144 RESID 37 (I): CB 41.219 41.219 41.346 -0.127 RESID 37 (I): H 6.446 6.446 7.227 -0.781 RESID 38 (P): HA 4.176 4.176 4.628 -0.452 RESID 38 (P): CA 63.018 63.018 62.385 0.633 RESID 38 (P): CB 32.159 32.159 32.757 -0.598 RESID 39 (G): N 111.710 111.710 110.401 1.309 RESID 39 (G): CA 47.606 47.606 46.814 0.792 RESID 39 (G): H 9.228 9.228 8.692 0.536 RESID 40 (N): N 114.967 114.967 115.014 -0.047 RESID 40 (N): HA 4.512 4.512 4.669 -0.157 RESID 40 (N): CA 54.473 54.473 53.891 0.582 RESID 40 (N): CB 36.510 36.510 38.679 -2.170 RESID 40 (N): H 8.325 8.325 7.937 0.388 RESID 41 (M): N 118.446 118.446 118.622 -0.176 RESID 41 (M): HA 4.557 4.557 4.521 0.036 RESID 41 (M): CA 54.886 54.886 56.277 -1.391 RESID 41 (M): CB 32.632 32.632 33.983 -1.351 RESID 41 (M): H 8.247 8.247 7.920 0.327 RESID 42 (I): N 119.569 119.569 115.853 3.716 RESID 42 (I): HA 4.096 4.096 3.730 0.366 RESID 42 (I): CA 62.749 62.749 62.006 0.743 RESID 42 (I): CB 39.436 39.436 35.539 3.897 RESID 42 (I): H 7.422 7.422 7.866 -0.444 RESID 43 (R): N 127.179 127.179 121.399 5.780 RESID 43 (R): HA 4.580 4.580 4.610 -0.030 RESID 43 (R): CA 53.962 53.962 54.738 -0.776 RESID 43 (R): CB 31.029 31.029 32.607 -1.578 RESID 43 (R): H 8.967 8.967 7.921 1.046 RESID 44 (L): N 122.639 122.639 123.228 -0.589 RESID 44 (L): HA 5.407 5.407 5.268 0.139 RESID 44 (L): CA 52.695 52.695 53.295 -0.600 RESID 44 (L): CB 46.655 46.655 43.800 2.855 RESID 44 (L): H 8.603 8.603 8.499 0.104 RESID 45 (V): N 121.931 121.931 119.352 2.579 RESID 45 (V): HA 4.708 4.708 4.831 -0.123 RESID 45 (V): CA 60.583 60.583 59.815 0.768 RESID 45 (V): CB 34.601 34.601 34.768 -0.167 RESID 45 (V): H 8.960 8.960 8.410 0.550 RESID 46 (Y): N 126.384 126.384 129.462 -3.078 RESID 46 (Y): HA 5.089 5.089 4.866 0.223 RESID 46 (Y): CA 56.075 56.075 56.211 -0.136 RESID 46 (Y): CB 41.669 41.669 39.763 1.906 RESID 46 (Y): H 8.879 8.879 9.061 -0.182 RESID 47 (Q): N 127.041 127.041 128.309 -1.268 RESID 47 (Q): HA 3.656 3.656 4.027 -0.371 RESID 47 (Q): CA 56.274 56.274 56.584 -0.310 RESID 47 (Q): CB 25.441 25.441 27.578 -2.137 RESID 47 (Q): H 9.323 9.323 9.501 -0.178 RESID 48 (G): N 102.991 102.991 102.675 0.316 RESID 48 (G): CA 45.373 45.373 45.002 0.371 RESID 48 (G): H 8.358 8.358 8.584 -0.226 RESID 49 (K): N 121.595 121.595 121.060 0.535 RESID 49 (K): HA 4.617 4.617 4.650 -0.033 RESID 49 (K): CA 54.340 54.340 55.259 -0.919 RESID 49 (K): CB 34.201 34.201 34.623 -0.422 RESID 49 (K): H 7.819 7.819 7.978 -0.159 RESID 50 (Q): N 122.484 122.484 119.951 2.533 RESID 50 (Q): HA 4.585 4.585 4.694 -0.109 RESID 50 (Q): CA 55.778 55.778 54.802 0.976 RESID 50 (Q): CB 28.701 28.701 30.780 -2.079 RESID 50 (Q): H 8.757 8.757 8.467 0.290 RESID 51 (L): N 125.130 125.130 119.833 5.297 RESID 51 (L): HA 4.300 4.300 4.020 0.280 RESID 51 (L): CA 54.139 54.139 55.199 -1.060 RESID 51 (L): CB 42.225 42.225 40.652 1.573 RESID 51 (L): H 8.442 8.442 8.971 -0.529 RESID 52 (E): N 122.551 122.551 121.273 1.278 RESID 52 (E): HA 4.459 4.459 4.393 0.066 RESID 52 (E): CA 56.110 56.110 56.667 -0.557 RESID 52 (E): CB 31.046 31.046 30.336 0.710 RESID 52 (E): H 8.125 8.125 8.685 -0.560 RESID 53 (D): N 122.235 122.235 121.998 0.237 RESID 53 (D): HA 4.145 4.145 4.362 -0.217 RESID 53 (D): CA 57.699 57.699 58.048 -0.349 RESID 53 (D): CB 41.011 41.011 40.777 0.234 RESID 53 (D): H 8.346 8.346 8.750 -0.404 RESID 54 (E): N 113.128 113.128 117.345 -4.217 RESID 54 (E): HA 4.315 4.315 4.116 0.199 RESID 54 (E): CA 57.336 57.336 58.189 -0.853 RESID 54 (E): CB 29.042 29.042 29.625 -0.583 RESID 54 (E): H 8.756 8.756 8.490 0.266 RESID 55 (K): N 119.869 119.869 119.201 0.668 RESID 55 (K): HA 4.251 4.251 4.383 -0.132 RESID 55 (K): CA 55.957 55.957 54.640 1.317 RESID 55 (K): CB 32.944 32.944 31.325 1.619 RESID 55 (K): H 7.677 7.677 7.714 -0.037 RESID 56 (R): N 117.724 117.724 120.235 -2.511 RESID 56 (R): HA 4.724 4.724 4.177 0.547 RESID 56 (R): CB 31.120 31.120 28.728 2.392 RESID 56 (R): H 8.797 8.797 7.676 1.121 RESID 57 (L): N 123.223 123.223 121.729 1.494 RESID 57 (L): HA 4.038 4.038 4.230 -0.192 RESID 57 (L): CA 59.424 59.424 57.357 2.067 RESID 57 (L): CB 40.398 40.398 41.720 -1.322 RESID 57 (L): H 8.728 8.728 8.422 0.306 RESID 58 (K): N 114.073 114.073 117.898 -3.825 RESID 58 (K): HA 4.409 4.409 4.058 0.351 RESID 58 (K): CA 57.834 57.834 59.114 -1.280 RESID 58 (K): CB 31.124 31.124 31.651 -0.527 RESID 58 (K): H 8.681 8.681 8.386 0.295 RESID 59 (D): N 120.640 120.640 118.622 2.018 RESID 59 (D): HA 4.419 4.419 4.510 -0.091 RESID 59 (D): CA 56.506 56.506 55.757 0.749 RESID 59 (D): CB 40.048 40.048 40.954 -0.906 RESID 59 (D): H 7.862 7.862 8.088 -0.226 RESID 60 (Y): N 117.775 117.775 119.912 -2.137 RESID 60 (Y): HA 4.616 4.616 4.243 0.373 RESID 60 (Y): CA 58.150 58.150 60.662 -2.512 RESID 60 (Y): CB 39.329 39.329 39.043 0.286 RESID 60 (Y): H 7.545 7.545 7.966 -0.421 RESID 61 (Q): N 117.450 117.450 117.621 -0.171 RESID 61 (Q): HA 4.183 4.183 3.970 0.212 RESID 61 (Q): CA 56.617 56.617 57.411 -0.794 RESID 61 (Q): CB 26.578 26.578 28.395 -1.817 RESID 61 (Q): H 8.155 8.155 7.951 0.204 RESID 62 (M): N 120.193 120.193 118.276 1.917 RESID 62 (M): HA 4.470 4.470 4.339 0.131 RESID 62 (M): CA 55.767 55.767 55.771 -0.004 RESID 62 (M): CB 33.105 33.105 32.733 0.372 RESID 62 (M): H 7.997 7.997 7.380 0.617 RESID 63 (S): N 116.722 116.722 112.032 4.690 RESID 63 (S): HA 4.530 4.530 4.268 0.262 RESID 63 (S): CA 57.654 57.654 58.892 -1.238 RESID 63 (S): CB 64.803 64.803 62.124 2.679 RESID 63 (S): H 8.073 8.073 8.621 -0.548 RESID 64 (A): N 123.286 123.286 120.963 2.323 RESID 64 (A): HA 4.256 4.256 4.472 -0.216 RESID 64 (A): CA 53.566 53.566 52.017 1.549 RESID 64 (A): CB 18.242 18.242 19.588 -1.346 RESID 64 (A): H 8.492 8.492 8.035 0.457 RESID 65 (G): N 110.294 110.294 108.108 2.186 RESID 65 (G): CA 45.127 45.127 44.601 0.526 RESID 65 (G): H 8.907 8.907 8.030 0.877 RESID 66 (A): N 123.229 123.229 128.482 -5.253 RESID 66 (A): HA 4.288 4.288 4.153 0.135 RESID 66 (A): CA 52.876 52.876 52.293 0.583 RESID 66 (A): CB 19.826 19.826 19.457 0.369 RESID 66 (A): H 7.572 7.572 8.538 -0.966 RESID 67 (T): N 116.161 116.161 114.894 1.267 RESID 67 (T): HA 5.060 5.060 4.505 0.555 RESID 67 (T): CA 61.493 61.493 60.662 0.831 RESID 67 (T): CB 71.022 71.022 71.252 -0.230 RESID 67 (T): H 8.253 8.253 8.640 -0.387 RESID 68 (F): N 124.518 124.518 126.033 -1.515 RESID 68 (F): HA 5.369 5.369 5.271 0.098 RESID 68 (F): CA 54.013 54.013 56.324 -2.311 RESID 68 (F): CB 40.893 40.893 42.241 -1.348 RESID 68 (F): H 8.989 8.989 8.313 0.676 RESID 69 (H): N 120.835 120.835 127.029 -6.194 RESID 69 (H): HA 5.146 5.146 4.885 0.261 RESID 69 (H): CA 56.131 56.131 55.107 1.024 RESID 69 (H): CB 31.584 31.584 31.120 0.464 RESID 69 (H): H 9.300 9.300 8.508 0.792 RESID 70 (M): N 122.731 122.731 122.791 -0.060 RESID 70 (M): HA 5.199 5.199 4.736 0.463 RESID 70 (M): CA 54.683 54.683 54.645 0.037 RESID 70 (M): CB 35.426 35.426 35.845 -0.419 RESID 70 (M): H 8.563 8.563 8.452 0.111 RESID 71 (V): N 128.801 128.801 122.179 6.622 RESID 71 (V): HA 4.277 4.277 4.423 -0.146 RESID 71 (V): CA 61.343 61.343 60.877 0.466 RESID 71 (V): CB 34.656 34.656 32.736 1.921 RESID 71 (V): H 9.118 9.118 8.402 0.716 RESID 72 (V): N 125.528 125.528 126.959 -1.431 RESID 72 (V): HA 4.618 4.618 4.280 0.338 RESID 72 (V): CA 61.485 61.485 61.142 0.342 RESID 72 (V): CB 32.311 32.311 32.272 0.039 RESID 72 (V): H 8.544 8.544 8.346 0.198 RESID 73 (A): N 131.664 131.664 132.281 -0.617 RESID 73 (A): HA 4.323 4.323 4.817 -0.494 RESID 73 (A): CA 51.746 51.746 51.624 0.122 RESID 73 (A): CB 19.445 19.445 18.859 0.586 RESID 73 (A): H 8.957 8.957 8.610 0.347 RESID 74 (L): N 120.722 120.722 118.673 2.049 RESID 74 (L): HA 4.279 4.279 4.678 -0.399 RESID 74 (L): CA 55.191 55.191 55.101 0.090 RESID 74 (L): CB 42.356 42.356 42.103 0.253 RESID 74 (L): H 8.193 8.193 8.625 -0.432 RESID 75 (R): N 121.022 121.022 120.611 0.411 RESID 75 (R): HA 4.294 4.294 4.549 -0.255 RESID 75 (R): CA 55.604 55.604 54.927 0.677 RESID 75 (R): CB 30.856 30.856 31.425 -0.570 RESID 75 (R): H 8.207 8.207 7.967 0.240 RESID 76 (A): N 125.815 125.815 122.294 3.521 RESID 76 (A): HA 4.278 4.278 4.397 -0.119 RESID 76 (A): CA 52.478 52.478 51.933 0.545 RESID 76 (A): CB 18.813 18.813 19.275 -0.462 RESID 76 (A): H 8.471 8.471 8.333 0.138 RESID 77 (G): N 109.110 109.110 107.876 1.234 RESID 77 (G): CA 45.336 45.336 44.896 0.440 RESID 77 (G): H 8.506 8.506 8.911 -0.405 N HA C CA CB H RESID 3 (L): 4.746 -0.146 ----- -0.205 -1.564 0.025 RESID 4 (K): -2.295 0.120 ----- -0.170 0.428 -0.038 RESID 5 (V): -0.706 -0.206 ----- 1.243 1.479 0.608 RESID 6 (K): 2.236 0.244 ----- 0.461 -0.552 0.511 RESID 7 (T): -1.940 0.371 ----- -1.146 0.956 0.669 RESID 8 (V): -2.315 0.118 ----- 0.301 -1.020 0.332 RESID 9 (S): -1.263 0.047 ----- -0.673 0.581 0.038 RESID 10 (N): -2.002 -0.134 ----- 0.191 -1.214 0.296 RESID 11 (K): 0.547 -0.189 ----- 1.114 -0.006 -0.185 RESID 12 (V): 0.303 -0.028 ----- 0.485 -0.618 0.328 RESID 13 (I): 2.380 -0.177 ----- 0.831 0.169 0.585 RESID 14 (Q): -3.811 0.312 ----- -0.185 0.060 0.223 RESID 15 (I): 2.703 -0.130 ----- 0.198 -1.072 0.877 RESID 16 (T): 0.829 0.295 ----- -0.192 1.140 0.563 RESID 17 (S): -5.263 -0.197 ----- -0.618 0.590 -0.965 RESID 18 (L): -1.498 -0.075 ----- 0.299 -2.470 0.805 RESID 19 (T): -3.828 0.467 ----- -2.079 2.204 1.032 RESID 20 (D): 0.336 -0.381 ----- 2.376 -2.045 0.424 RESID 21 (D): -2.866 0.067 ----- -0.400 0.578 -0.295 RESID 22 (N): 3.087 0.110 ----- 1.453 1.258 -0.225 RESID 23 (T): -4.697 1.330 ----- -6.535 4.904 1.261 RESID 24 (I): -2.214 -0.139 ----- -3.767 -4.442 0.373 RESID 25 (A): 1.197 -0.202 ----- 0.640 0.341 1.215 RESID 26 (E): 0.958 -0.160 ----- 0.544 -0.365 -0.551 RESID 27 (L): 3.796 0.001 ----- 0.839 -1.978 0.188 RESID 28 (K): 0.830 -0.351 ----- 1.884 0.189 0.067 RESID 29 (G): -1.829 ----- ----- 0.134 ----- -0.331 RESID 30 (K): -0.977 0.053 ----- -0.879 -1.768 -0.129 RESID 31 (L): 0.422 0.215 ----- -0.875 -0.055 -0.312 RESID 32 (E): 4.660 0.345 ----- 0.461 0.632 0.452 RESID 33 (E): -1.590 -0.098 ----- 0.315 0.015 -0.401 RESID 34 (S): -2.116 ----- ----- 0.210 0.384 0.067 RESID 35 (E): -3.744 0.004 ----- -1.494 0.636 1.086 RESID 36 (G): -0.408 ----- ----- 0.515 ----- 0.328 RESID 37 (I): -1.198 ----- ----- -1.144 -0.127 -0.781 RESID 38 (P): ----- -0.452 ----- 0.633 -0.598 ----- RESID 39 (G): 1.309 ----- ----- 0.792 ----- 0.536 RESID 40 (N): -0.047 -0.157 ----- 0.582 -2.170 0.388 RESID 41 (M): -0.176 0.036 ----- -1.391 -1.351 0.327 RESID 42 (I): 3.716 0.366 ----- 0.743 3.897 -0.444 RESID 43 (R): 5.780 -0.030 ----- -0.776 -1.578 1.046 RESID 44 (L): -0.589 0.139 ----- -0.600 2.855 0.104 RESID 45 (V): 2.579 -0.123 ----- 0.768 -0.167 0.550 RESID 46 (Y): -3.078 0.223 ----- -0.136 1.906 -0.182 RESID 47 (Q): -1.268 -0.371 ----- -0.310 -2.137 -0.178 RESID 48 (G): 0.316 ----- ----- 0.371 ----- -0.226 RESID 49 (K): 0.535 -0.033 ----- -0.919 -0.422 -0.159 RESID 50 (Q): 2.533 -0.109 ----- 0.976 -2.079 0.290 RESID 51 (L): 5.297 0.280 ----- -1.060 1.573 -0.529 RESID 52 (E): 1.278 0.066 ----- -0.557 0.710 -0.560 RESID 53 (D): 0.237 -0.217 ----- -0.349 0.234 -0.404 RESID 54 (E): -4.217 0.199 ----- -0.853 -0.583 0.266 RESID 55 (K): 0.668 -0.132 ----- 1.317 1.619 -0.037 RESID 56 (R): -2.511 0.547 ----- ----- 2.392 1.121 RESID 57 (L): 1.494 -0.192 ----- 2.067 -1.322 0.306 RESID 58 (K): -3.825 0.351 ----- -1.280 -0.527 0.295 RESID 59 (D): 2.018 -0.091 ----- 0.749 -0.906 -0.226 RESID 60 (Y): -2.137 0.373 ----- -2.512 0.286 -0.421 RESID 61 (Q): -0.171 0.212 ----- -0.794 -1.817 0.204 RESID 62 (M): 1.917 0.131 ----- -0.004 0.372 0.617 RESID 63 (S): 4.690 0.262 ----- -1.238 2.679 -0.548 RESID 64 (A): 2.323 -0.216 ----- 1.549 -1.346 0.457 RESID 65 (G): 2.186 ----- ----- 0.526 ----- 0.877 RESID 66 (A): -5.253 0.135 ----- 0.583 0.369 -0.966 RESID 67 (T): 1.267 0.555 ----- 0.831 -0.230 -0.387 RESID 68 (F): -1.515 0.098 ----- -2.311 -1.348 0.676 RESID 69 (H): -6.194 0.261 ----- 1.024 0.464 0.792 RESID 70 (M): -0.060 0.463 ----- 0.037 -0.419 0.111 RESID 71 (V): 6.622 -0.146 ----- 0.466 1.921 0.716 RESID 72 (V): -1.431 0.338 ----- 0.342 0.039 0.198 RESID 73 (A): -0.617 -0.494 ----- 0.122 0.586 0.347 RESID 74 (L): 2.049 -0.399 ----- 0.090 0.253 -0.432 RESID 75 (R): 0.411 -0.255 ----- 0.677 -0.570 0.240 RESID 76 (A): 3.521 -0.119 ----- 0.545 -0.462 0.138 RESID 77 (G): 1.234 ----- ----- 0.440 ----- -0.405 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 75 Average Difference: -0.092 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 79 Average Difference: -0.026 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 75 Average Difference: 0.045 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 70 Average Difference: 0.035 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: -0.175 +/- 0.516 ppm