For BMRB entry 19007: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.476 -0.155 RESID 6 (T): C 174.339 174.339 174.326 0.013 RESID 6 (T): CA 62.139 62.139 61.428 0.711 RESID 6 (T): CB 69.788 69.788 69.624 0.164 RESID 7 (K): N 124.350 124.350 119.503 4.847 RESID 7 (K): HA 4.265 4.265 4.287 -0.022 RESID 7 (K): C 176.341 176.341 176.179 0.162 RESID 7 (K): CA 56.980 56.980 56.254 0.726 RESID 7 (K): CB 33.110 33.110 33.056 0.054 RESID 7 (K): H 8.320 8.320 8.166 0.154 RESID 8 (K): N 123.170 123.170 120.202 2.968 RESID 8 (K): HA 4.253 4.253 4.559 -0.306 RESID 8 (K): C 176.083 176.083 175.424 0.659 RESID 8 (K): CA 56.450 56.450 55.442 1.008 RESID 8 (K): CB 33.480 33.480 35.173 -1.693 RESID 8 (K): H 8.340 8.340 8.469 -0.129 RESID 9 (Q): N 123.010 123.010 118.589 4.421 RESID 9 (Q): HA 4.289 4.289 4.456 -0.167 RESID 9 (Q): C 174.914 174.914 175.511 -0.597 RESID 9 (Q): CA 56.520 56.520 56.716 -0.196 RESID 9 (Q): CB 30.790 30.790 29.793 0.997 RESID 9 (Q): H 8.440 8.440 8.736 -0.296 RESID 10 (Q): N 121.180 121.180 119.047 2.133 RESID 10 (Q): HA 4.769 4.769 4.809 -0.040 RESID 10 (Q): C 175.865 175.865 174.700 1.165 RESID 10 (Q): CA 55.580 55.580 55.175 0.405 RESID 10 (Q): CB 29.630 29.630 30.182 -0.552 RESID 10 (Q): H 8.170 8.170 8.158 0.012 RESID 11 (Y): N 120.110 120.110 123.766 -3.656 RESID 11 (Y): HA 4.769 4.769 4.654 0.116 RESID 11 (Y): C 174.319 174.319 173.274 1.045 RESID 11 (Y): CA 58.490 58.490 57.667 0.823 RESID 11 (Y): CB 39.350 39.350 42.785 -3.435 RESID 11 (Y): H 8.470 8.470 8.361 0.109 RESID 12 (V): N 117.030 117.030 121.298 -4.268 RESID 12 (V): HA 4.793 4.793 5.038 -0.245 RESID 12 (V): C 174.636 174.636 174.386 0.250 RESID 12 (V): CA 60.730 60.730 60.458 0.272 RESID 12 (V): CB 34.790 34.790 35.121 -0.331 RESID 12 (V): H 7.590 7.590 8.346 -0.756 RESID 13 (T): N 121.770 121.770 123.502 -1.732 RESID 13 (T): HA 4.615 4.615 4.710 -0.095 RESID 13 (T): C 173.030 173.030 172.221 0.809 RESID 13 (T): CA 61.540 61.540 61.834 -0.294 RESID 13 (T): CB 71.050 71.050 70.569 0.481 RESID 13 (T): H 8.620 8.620 8.417 0.203 RESID 14 (I): N 126.190 126.190 127.098 -0.908 RESID 14 (I): HA 4.781 4.781 4.516 0.265 RESID 14 (I): C 175.112 175.112 174.343 0.769 RESID 14 (I): CA 61.120 61.120 60.598 0.522 RESID 14 (I): CB 40.340 40.340 40.551 -0.211 RESID 14 (I): H 8.890 8.890 8.618 0.272 RESID 15 (K): N 127.020 127.020 128.245 -1.225 RESID 15 (K): HA 4.734 4.734 4.625 0.109 RESID 15 (K): C 175.409 175.409 175.072 0.337 RESID 15 (K): CA 54.740 54.740 55.471 -0.731 RESID 15 (K): CB 35.430 35.430 33.940 1.490 RESID 15 (K): H 8.850 8.850 9.049 -0.199 RESID 16 (G): N 112.120 112.120 114.442 -2.322 RESID 16 (G): C 172.566 172.566 173.472 -0.906 RESID 16 (G): CA 45.560 45.560 45.359 0.201 RESID 16 (G): H 8.870 8.870 8.845 0.025 RESID 17 (T): N 114.520 114.520 114.745 -0.225 RESID 17 (T): HA 4.753 4.753 4.529 0.224 RESID 17 (T): CA 60.360 60.360 62.333 -1.973 RESID 17 (T): CB 72.040 72.040 70.016 2.024 RESID 17 (T): H 8.380 8.380 8.046 0.334 RESID 19 (N): HA 4.778 4.778 5.197 -0.419 RESID 19 (N): C 174.616 174.616 176.160 -1.544 RESID 19 (N): CA 53.700 53.700 51.715 1.985 RESID 19 (N): CB 39.018 39.018 41.917 -2.899 RESID 20 (G): N 108.600 108.600 108.412 0.188 RESID 20 (G): C 172.297 172.297 173.811 -1.514 RESID 20 (G): CA 46.310 46.310 46.169 0.141 RESID 20 (G): H 7.590 7.590 8.598 -1.008 RESID 21 (L): N 123.210 123.210 121.652 1.558 RESID 21 (L): HA 5.015 5.015 4.993 0.022 RESID 21 (L): C 176.202 176.202 174.765 1.437 RESID 21 (L): CA 54.090 54.090 55.257 -1.167 RESID 21 (L): CB 45.940 45.940 44.311 1.629 RESID 21 (L): H 8.760 8.760 7.953 0.807 RESID 22 (T): N 120.430 120.430 124.035 -3.605 RESID 22 (T): HA 5.191 5.191 4.925 0.266 RESID 22 (T): C 172.852 172.852 173.539 -0.687 RESID 22 (T): CA 61.850 61.850 61.656 0.194 RESID 22 (T): CB 69.800 69.800 68.912 0.888 RESID 22 (T): H 9.150 9.150 9.084 0.066 RESID 23 (L): N 127.110 127.110 122.814 4.296 RESID 23 (L): HA 4.910 4.910 5.413 -0.503 RESID 23 (L): C 174.200 174.200 174.511 -0.311 RESID 23 (L): CA 52.770 52.770 53.227 -0.457 RESID 23 (L): CB 44.220 44.220 45.695 -1.475 RESID 23 (L): H 8.870 8.870 8.112 0.758 RESID 24 (H): N 124.600 124.600 122.511 2.089 RESID 24 (H): HA 4.875 4.875 5.570 -0.695 RESID 24 (H): C 174.033 174.033 173.126 0.907 RESID 24 (H): CA 56.000 56.000 54.308 1.692 RESID 24 (H): CB 30.400 30.400 33.339 -2.939 RESID 24 (H): H 9.160 9.160 8.995 0.165 RESID 25 (L): N 125.950 125.950 128.894 -2.944 RESID 25 (L): HA 4.382 4.382 4.569 -0.187 RESID 25 (L): C 175.806 175.806 174.086 1.720 RESID 25 (L): CA 53.250 53.250 53.417 -0.167 RESID 25 (L): CB 41.030 41.030 44.716 -3.686 RESID 25 (L): H 8.420 8.420 7.983 0.437 RESID 26 (D): N 126.170 126.170 126.992 -0.822 RESID 26 (D): HA 4.344 4.344 5.221 -0.877 RESID 26 (D): C 176.302 176.302 174.112 2.190 RESID 26 (D): CA 56.480 56.480 53.510 2.970 RESID 26 (D): CB 43.880 43.880 42.075 1.806 RESID 26 (D): H 8.630 8.630 8.338 0.292 RESID 27 (D): N 122.430 122.430 121.656 0.774 RESID 27 (D): HA 4.540 4.540 4.904 -0.364 RESID 27 (D): C 176.381 176.381 173.660 2.721 RESID 27 (D): CA 54.060 54.060 53.634 0.426 RESID 27 (D): CB 40.820 40.820 45.126 -4.306 RESID 27 (D): H 8.150 8.150 7.665 0.485 RESID 28 (A): N 123.520 123.520 124.920 -1.400 RESID 28 (A): HA 4.600 4.600 4.617 -0.017 RESID 28 (A): C 178.324 178.324 176.944 1.380 RESID 28 (A): CA 52.860 52.860 51.085 1.775 RESID 28 (A): CB 20.790 20.790 20.950 -0.160 RESID 28 (A): H 8.480 8.480 8.375 0.105 RESID 29 (C): N 115.580 115.580 115.810 -0.230 RESID 29 (C): HA 4.680 4.680 4.149 0.531 RESID 29 (C): C 174.696 174.696 173.709 0.987 RESID 29 (C): CA 56.060 56.060 59.938 -3.878 RESID 29 (C): CB 29.050 29.050 26.015 3.035 RESID 29 (C): H 7.510 7.510 8.847 -1.337 RESID 30 (S): N 119.090 119.090 114.250 4.840 RESID 30 (S): HA 4.500 4.500 4.478 0.022 RESID 30 (S): CA 58.370 58.370 57.027 1.343 RESID 30 (S): CB 64.170 64.170 65.310 -1.140 RESID 30 (S): H 9.170 9.170 7.695 1.475 RESID 31 (F): HA 4.041 4.041 4.631 -0.590 RESID 31 (F): C 176.440 176.440 175.905 0.535 RESID 31 (F): CA 62.491 62.491 57.392 5.099 RESID 31 (F): CB 39.018 39.018 39.900 -0.882 RESID 32 (D): N 116.020 116.020 118.201 -2.181 RESID 32 (D): HA 4.139 4.139 4.736 -0.597 RESID 32 (D): C 178.978 178.978 176.608 2.370 RESID 32 (D): CA 57.670 57.670 53.188 4.482 RESID 32 (D): CB 40.290 40.290 40.251 0.039 RESID 32 (D): H 8.370 8.370 8.698 -0.328 RESID 33 (E): N 120.170 120.170 119.945 0.225 RESID 33 (E): HA 4.149 4.149 4.357 -0.208 RESID 33 (E): C 179.256 179.256 177.256 2.000 RESID 33 (E): CA 58.810 58.810 58.813 -0.003 RESID 33 (E): CB 29.510 29.510 29.463 0.047 RESID 33 (E): H 7.560 7.560 8.732 -1.172 RESID 34 (L): N 121.930 121.930 117.522 4.408 RESID 34 (L): HA 3.755 3.755 4.392 -0.637 RESID 34 (L): C 178.205 178.205 177.745 0.460 RESID 34 (L): CA 57.910 57.910 55.165 2.745 RESID 34 (L): CB 41.980 41.980 40.588 1.392 RESID 34 (L): H 7.730 7.730 8.209 -0.479 RESID 35 (L): N 118.190 118.190 121.139 -2.949 RESID 35 (L): HA 3.575 3.575 4.434 -0.859 RESID 35 (L): C 179.295 179.295 177.882 1.413 RESID 35 (L): CA 57.990 57.990 57.354 0.636 RESID 35 (L): CB 40.900 40.900 43.854 -2.954 RESID 35 (L): H 7.880 7.880 7.990 -0.110 RESID 36 (D): N 118.760 118.760 119.532 -0.772 RESID 36 (D): HA 4.308 4.308 4.374 -0.066 RESID 36 (D): C 178.819 178.819 178.246 0.573 RESID 36 (D): CA 57.570 57.570 57.548 0.021 RESID 36 (D): CB 41.500 41.500 40.421 1.079 RESID 36 (D): H 7.580 7.580 8.811 -1.231 RESID 37 (G): N 107.520 107.520 108.757 -1.237 RESID 37 (G): C 176.678 176.678 176.315 0.363 RESID 37 (G): CA 47.340 47.340 47.344 -0.004 RESID 37 (G): H 8.210 8.210 7.768 0.442 RESID 38 (L): N 123.680 123.680 122.591 1.089 RESID 38 (L): HA 4.007 4.007 4.038 -0.031 RESID 38 (L): C 177.769 177.769 178.374 -0.605 RESID 38 (L): CA 57.970 57.970 57.993 -0.023 RESID 38 (L): CB 42.250 42.250 41.661 0.589 RESID 38 (L): H 8.800 8.800 7.771 1.029 RESID 39 (Q): N 118.840 118.840 119.744 -0.904 RESID 39 (Q): HA 3.887 3.887 3.811 0.076 RESID 39 (Q): C 178.443 178.443 178.011 0.432 RESID 39 (Q): CA 59.450 59.450 59.714 -0.264 RESID 39 (Q): CB 28.400 28.400 28.311 0.088 RESID 39 (Q): H 8.460 8.460 8.433 0.027 RESID 40 (N): N 116.110 116.110 118.670 -2.560 RESID 40 (N): HA 4.488 4.488 4.521 -0.033 RESID 40 (N): C 177.491 177.491 177.738 -0.247 RESID 40 (N): CA 56.330 56.330 56.117 0.213 RESID 40 (N): CB 39.230 39.230 38.735 0.495 RESID 40 (N): H 7.810 7.810 7.893 -0.083 RESID 41 (M): N 119.840 119.840 121.178 -1.338 RESID 41 (M): HA 4.344 4.344 4.087 0.257 RESID 41 (M): C 177.551 177.551 178.149 -0.598 RESID 41 (M): CA 58.140 58.140 59.582 -1.442 RESID 41 (M): CB 32.600 32.600 32.691 -0.091 RESID 41 (M): H 8.060 8.060 8.146 -0.086 RESID 42 (L): N 116.680 116.680 118.289 -1.609 RESID 42 (L): HA 4.236 4.236 3.973 0.263 RESID 42 (L): C 177.055 177.055 179.119 -2.064 RESID 42 (L): CA 55.850 55.850 57.894 -2.044 RESID 42 (L): CB 41.490 41.490 41.524 -0.034 RESID 42 (L): H 8.280 8.280 8.700 -0.420 RESID 43 (S): N 113.420 113.420 114.548 -1.128 RESID 43 (S): HA 4.452 4.452 4.185 0.267 RESID 43 (S): C 174.755 174.755 176.046 -1.291 RESID 43 (S): CA 59.340 59.340 62.114 -2.775 RESID 43 (S): CB 63.580 63.580 63.140 0.440 RESID 43 (S): H 7.650 7.650 7.665 -0.015 RESID 44 (I): N 120.390 120.390 119.249 1.141 RESID 44 (I): HA 4.188 4.188 3.899 0.289 RESID 44 (I): C 176.440 176.440 177.195 -0.755 RESID 44 (I): CA 61.500 61.500 63.582 -2.082 RESID 44 (I): CB 38.640 38.640 38.350 0.290 RESID 44 (I): H 7.590 7.590 7.840 -0.250 RESID 45 (E): N 118.850 118.850 119.385 -0.535 RESID 45 (E): HA 4.272 4.272 4.194 0.078 RESID 45 (E): C 176.698 176.698 176.772 -0.074 RESID 45 (E): CA 61.950 61.950 58.516 3.434 RESID 45 (E): CB 29.840 29.840 30.985 -1.145 RESID 45 (E): H 8.200 8.200 7.833 0.367 RESID 46 (Q): N 118.260 118.260 117.446 0.814 RESID 46 (Q): HA 4.212 4.212 4.403 -0.191 RESID 46 (Q): C 176.361 176.361 173.714 2.647 RESID 46 (Q): CA 56.770 56.770 56.094 0.676 RESID 46 (Q): CB 28.920 28.920 30.693 -1.773 RESID 46 (Q): H 8.270 8.270 8.229 0.041 RESID 47 (Y): N 117.690 117.690 119.641 -1.951 RESID 47 (Y): HA 4.701 4.701 5.063 -0.362 RESID 47 (Y): C 175.588 175.588 174.958 0.630 RESID 47 (Y): CA 58.290 58.290 55.761 2.529 RESID 47 (Y): CB 39.250 39.250 38.461 0.789 RESID 47 (Y): H 7.980 7.980 8.165 -0.185 RESID 48 (T): N 108.930 108.930 117.634 -8.704 RESID 48 (T): HA 4.464 4.464 4.010 0.454 RESID 48 (T): C 176.381 176.381 174.180 2.201 RESID 48 (T): CA 61.150 61.150 62.622 -1.472 RESID 48 (T): CB 70.190 70.190 68.234 1.956 RESID 48 (T): H 7.570 7.570 7.353 0.217 RESID 49 (D): N 121.350 121.350 124.796 -3.446 RESID 49 (D): HA 4.752 4.752 4.765 -0.013 RESID 49 (D): C 177.015 177.015 177.571 -0.556 RESID 49 (D): CA 53.710 53.710 56.222 -2.512 RESID 49 (D): CB 41.200 41.200 41.953 -0.753 RESID 49 (D): H 8.100 8.100 8.063 0.037 RESID 50 (G): N 112.360 112.360 105.939 6.421 RESID 50 (G): C 175.449 175.449 175.279 0.170 RESID 50 (G): CA 46.000 46.000 45.962 0.038 RESID 50 (G): H 9.080 9.080 7.793 1.287 RESID 51 (K): N 119.510 119.510 121.355 -1.845 RESID 51 (K): HA 4.200 4.200 4.567 -0.367 RESID 51 (K): C 177.214 177.214 176.664 0.550 RESID 51 (K): CA 56.540 56.540 56.485 0.055 RESID 51 (K): CB 31.420 31.420 34.764 -3.345 RESID 51 (K): H 8.590 8.590 8.876 -0.286 RESID 52 (G): N 108.180 108.180 109.908 -1.728 RESID 52 (G): C 174.279 174.279 172.676 1.603 RESID 52 (G): CA 45.450 45.450 45.511 -0.061 RESID 52 (G): H 8.670 8.670 8.560 0.110 RESID 53 (Q): N 120.010 120.010 121.645 -1.635 RESID 53 (Q): HA 4.440 4.440 4.197 0.243 RESID 53 (Q): C 175.001 175.001 175.467 -0.466 RESID 53 (Q): CA 54.580 54.580 55.453 -0.873 RESID 53 (Q): CB 30.330 30.330 29.393 0.937 RESID 53 (Q): H 7.860 7.860 8.419 -0.559 RESID 54 (K): N 120.420 120.420 127.426 -7.006 RESID 54 (K): HA 4.704 4.704 4.593 0.111 RESID 54 (K): C 176.753 176.753 175.486 1.267 RESID 54 (K): CA 55.830 55.830 55.818 0.012 RESID 54 (K): CB 33.850 33.850 32.428 1.422 RESID 54 (K): H 8.250 8.250 8.597 -0.347 RESID 55 (I): N 125.360 125.360 129.126 -3.766 RESID 55 (I): HA 4.169 4.169 4.615 -0.446 RESID 55 (I): C 174.405 174.405 174.952 -0.547 RESID 55 (I): CA 60.350 60.350 60.044 0.306 RESID 55 (I): CB 39.690 39.690 37.264 2.426 RESID 55 (I): H 9.050 9.050 8.668 0.382 RESID 56 (S): N 121.850 121.850 122.321 -0.471 RESID 56 (S): HA 4.480 4.480 4.972 -0.492 RESID 56 (S): C 174.105 174.105 173.498 0.607 RESID 56 (S): CA 57.410 57.410 56.474 0.936 RESID 56 (S): CB 64.080 64.080 63.365 0.715 RESID 56 (S): H 8.330 8.330 7.927 0.403 RESID 57 (V): N 123.190 123.190 127.204 -4.014 RESID 57 (V): HA 4.861 4.861 4.072 0.789 RESID 57 (V): C 174.869 174.869 174.888 -0.019 RESID 57 (V): CA 61.130 61.130 61.412 -0.282 RESID 57 (V): CB 33.600 33.600 30.223 3.377 RESID 57 (V): H 8.680 8.680 8.165 0.515 RESID 58 (H): N 129.590 129.590 127.717 1.873 RESID 58 (H): HA 5.076 5.076 5.104 -0.028 RESID 58 (H): C 174.351 174.351 174.981 -0.630 RESID 58 (H): CA 54.420 54.420 53.900 0.520 RESID 58 (H): CB 31.720 31.720 30.128 1.593 RESID 58 (H): H 9.050 9.050 8.442 0.608 RESID 59 (V): N 125.260 125.260 122.768 2.492 RESID 59 (V): HA 4.408 4.408 4.379 0.029 RESID 59 (V): C 174.460 174.460 175.657 -1.197 RESID 59 (V): CA 62.370 62.370 60.745 1.625 RESID 59 (V): CB 32.760 32.760 29.846 2.914 RESID 59 (V): H 8.800 8.800 8.231 0.569 RESID 60 (K): N 128.520 128.520 128.546 -0.026 RESID 60 (K): HA 4.909 4.909 4.462 0.447 RESID 60 (K): C 175.825 175.825 176.349 -0.524 RESID 60 (K): CA 54.450 54.450 55.052 -0.602 RESID 60 (K): CB 32.490 32.490 29.994 2.496 RESID 60 (K): H 9.040 9.040 8.160 0.880 RESID 61 (L): N 121.430 121.430 120.647 0.783 RESID 61 (L): HA 4.527 4.527 4.482 0.045 RESID 61 (L): C 178.910 178.910 178.241 0.669 RESID 61 (L): CA 54.410 54.410 56.621 -2.211 RESID 61 (L): CB 44.330 44.330 42.915 1.415 RESID 61 (L): H 8.700 8.700 8.055 0.645 RESID 62 (G): N 110.520 110.520 103.153 7.367 RESID 62 (G): C 175.350 175.350 174.379 0.971 RESID 62 (G): CA 46.710 46.710 44.909 1.801 RESID 62 (G): H 9.060 9.060 8.130 0.930 RESID 63 (N): N 127.090 127.090 121.347 5.743 RESID 63 (N): HA 4.778 4.778 4.700 0.078 RESID 63 (N): C 174.214 174.214 175.607 -1.393 RESID 63 (N): CA 52.910 52.910 52.902 0.008 RESID 63 (N): CB 38.100 38.100 37.605 0.495 RESID 63 (N): H 10.390 10.390 8.628 1.762 RESID 64 (R): N 121.850 121.850 120.455 1.395 RESID 64 (R): HA 4.265 4.265 4.185 0.080 RESID 64 (R): C 174.214 174.214 176.581 -2.367 RESID 64 (R): CA 56.330 56.330 57.029 -0.699 RESID 64 (R): CB 33.860 33.860 30.333 3.527 RESID 64 (R): H 7.520 7.520 7.791 -0.271 RESID 65 (F): N 127.760 127.760 118.783 8.977 RESID 65 (F): HA 4.503 4.503 4.156 0.347 RESID 65 (F): C 176.508 176.508 174.286 2.222 RESID 65 (F): CA 56.760 56.760 58.461 -1.701 RESID 65 (F): CB 40.430 40.430 37.693 2.737 RESID 65 (F): H 8.580 8.580 7.772 0.808 RESID 66 (L): N 125.260 125.260 123.858 1.402 RESID 66 (L): HA 4.288 4.288 4.573 -0.285 RESID 66 (L): C 176.508 176.508 176.763 -0.255 RESID 66 (L): CA 53.080 53.080 54.085 -1.005 RESID 66 (L): CB 43.170 43.170 43.660 -0.490 RESID 66 (L): H 8.040 8.040 8.104 -0.064 RESID 67 (Y): N 120.480 120.480 124.094 -3.614 RESID 67 (Y): HA 4.515 4.515 4.379 0.136 RESID 67 (Y): C 177.791 177.791 176.695 1.096 RESID 67 (Y): CA 58.120 58.120 57.594 0.526 RESID 67 (Y): CB 39.320 39.320 36.762 2.558 RESID 67 (Y): H 7.880 7.880 8.716 -0.836 RESID 68 (K): N 125.020 125.020 124.738 0.282 RESID 68 (K): HA 4.034 4.034 3.858 0.176 RESID 68 (K): C 178.364 178.364 177.636 0.728 RESID 68 (K): CA 60.130 60.130 59.811 0.319 RESID 68 (K): CB 32.150 32.150 32.349 -0.199 RESID 68 (K): H 9.120 9.120 7.870 1.250 RESID 69 (E): N 116.430 116.430 116.782 -0.352 RESID 69 (E): HA 4.133 4.133 4.055 0.078 RESID 69 (E): C 179.538 179.538 179.119 0.419 RESID 69 (E): CA 60.030 60.030 59.385 0.645 RESID 69 (E): CB 28.560 28.560 28.948 -0.388 RESID 69 (E): H 9.460 9.460 8.638 0.822 RESID 70 (Q): N 117.670 117.670 117.768 -0.098 RESID 70 (Q): HA 4.120 4.120 4.185 -0.065 RESID 70 (Q): C 177.955 177.955 178.478 -0.523 RESID 70 (Q): CA 57.950 57.950 58.698 -0.748 RESID 70 (Q): CB 29.290 29.290 28.628 0.662 RESID 70 (Q): H 7.000 7.000 7.978 -0.978 RESID 71 (E): N 120.850 120.850 118.308 2.542 RESID 71 (E): HA 3.668 3.668 4.230 -0.562 RESID 71 (E): C 179.429 179.429 178.817 0.612 RESID 71 (E): CA 60.620 60.620 58.276 2.345 RESID 71 (E): CB 29.660 29.660 28.945 0.715 RESID 71 (E): H 8.080 8.080 7.578 0.502 RESID 72 (E): N 119.670 119.670 121.543 -1.873 RESID 72 (E): HA 4.038 4.038 3.927 0.111 RESID 72 (E): C 178.446 178.446 178.393 0.053 RESID 72 (E): CA 59.690 59.690 59.821 -0.131 RESID 72 (E): CB 29.350 29.350 29.527 -0.177 RESID 72 (E): H 8.390 8.390 8.815 -0.425 RESID 73 (Q): N 119.030 119.030 117.362 1.668 RESID 73 (Q): HA 4.110 4.110 4.059 0.051 RESID 73 (Q): C 179.320 179.320 178.280 1.040 RESID 73 (Q): CA 59.470 59.470 58.748 0.722 RESID 73 (Q): CB 29.480 29.480 28.265 1.215 RESID 73 (Q): H 7.730 7.730 7.971 -0.241 RESID 74 (L): N 119.760 119.760 114.296 5.464 RESID 74 (L): HA 3.918 3.918 4.430 -0.512 RESID 74 (L): C 177.818 177.818 178.723 -0.905 RESID 74 (L): CA 58.720 58.720 56.985 1.735 RESID 74 (L): CB 42.890 42.890 41.533 1.357 RESID 74 (L): H 8.290 8.290 7.319 0.971 RESID 75 (T): N 113.520 113.520 117.406 -3.886 RESID 75 (T): HA 3.680 3.680 3.963 -0.283 RESID 75 (T): C 176.480 176.480 176.389 0.091 RESID 75 (T): CA 66.990 66.990 67.249 -0.259 RESID 75 (T): CB 68.640 68.640 68.279 0.360 RESID 75 (T): H 8.450 8.450 8.124 0.326 RESID 76 (E): N 121.340 121.340 120.967 0.373 RESID 76 (E): HA 4.014 4.014 4.005 0.009 RESID 76 (E): C 178.965 178.965 178.707 0.258 RESID 76 (E): CA 59.190 59.190 59.498 -0.308 RESID 76 (E): CB 29.590 29.590 29.166 0.424 RESID 76 (E): H 8.330 8.330 8.127 0.203 RESID 77 (L): N 120.170 120.170 118.583 1.587 RESID 77 (L): HA 3.955 3.955 4.155 -0.200 RESID 77 (L): C 180.057 180.057 178.882 1.175 RESID 77 (L): CA 58.510 58.510 57.670 0.840 RESID 77 (L): CB 42.716 42.716 42.026 0.690 RESID 77 (L): H 7.560 7.560 7.411 0.149 RESID 78 (I): N 119.930 119.930 118.056 1.874 RESID 78 (I): HA 3.429 3.429 3.778 -0.349 RESID 78 (I): C 176.043 176.043 177.638 -1.595 RESID 78 (I): CA 65.740 65.740 63.481 2.259 RESID 78 (I): CB 37.960 37.960 38.060 -0.100 RESID 78 (I): H 7.740 7.740 7.542 0.198 RESID 79 (A): N 116.940 116.940 123.574 -6.634 RESID 79 (A): HA 4.229 4.229 4.055 0.174 RESID 79 (A): C 178.719 178.719 179.736 -1.017 RESID 79 (A): CA 53.390 53.390 55.195 -1.805 RESID 79 (A): CB 18.500 18.500 17.881 0.619 RESID 79 (A): H 8.210 8.210 8.503 -0.293 RESID 80 (S): N 113.260 113.260 114.122 -0.862 RESID 80 (S): HA 4.253 4.253 4.325 -0.072 RESID 80 (S): C 174.869 174.869 175.133 -0.264 RESID 80 (S): CA 60.550 60.550 60.475 0.075 RESID 80 (S): CB 63.130 63.130 63.198 -0.068 RESID 80 (S): H 7.600 7.600 7.941 -0.341 RESID 81 (K): N 123.510 123.510 118.043 5.467 RESID 81 (K): HA 4.527 4.527 4.635 -0.108 RESID 81 (K): C 176.289 176.289 175.181 1.108 RESID 81 (K): CA 54.000 54.000 55.420 -1.420 RESID 81 (K): CB 30.440 30.440 32.928 -2.488 RESID 81 (K): H 7.690 7.690 7.820 -0.130 RESID 82 (K): N 120.760 120.760 121.065 -0.305 RESID 82 (K): HA 4.539 4.539 4.212 0.327 RESID 82 (K): C 176.835 176.835 175.917 0.918 RESID 82 (K): CA 59.090 59.090 56.921 2.169 RESID 82 (K): CB 32.330 32.330 30.507 1.823 RESID 82 (K): H 8.190 8.190 7.576 0.614 RESID 83 (D): N 117.280 117.280 120.983 -3.703 RESID 83 (D): HA 4.659 4.659 4.587 0.072 RESID 83 (D): C 174.460 174.460 176.008 -1.548 RESID 83 (D): CA 55.390 55.390 54.858 0.532 RESID 83 (D): CB 40.680 40.680 41.484 -0.804 RESID 83 (D): H 8.670 8.670 8.429 0.241 RESID 84 (L): N 117.780 117.780 119.260 -1.480 RESID 84 (L): HA 5.100 5.100 4.214 0.886 RESID 84 (L): C 176.753 176.753 176.993 -0.240 RESID 84 (L): CA 54.560 54.560 53.885 0.675 RESID 84 (L): CB 43.690 43.690 42.340 1.350 RESID 84 (L): H 7.640 7.640 7.427 0.213 RESID 85 (F): N 117.610 117.610 120.352 -2.742 RESID 85 (F): HA 4.754 4.754 4.554 0.200 RESID 85 (F): C 173.204 173.204 174.664 -1.460 RESID 85 (F): CA 56.400 56.400 57.697 -1.297 RESID 85 (F): CB 42.000 42.000 37.527 4.473 RESID 85 (F): H 8.280 8.280 8.223 0.057 RESID 86 (V): N 123.600 123.600 122.359 1.241 RESID 86 (V): HA 3.882 3.882 4.816 -0.934 RESID 86 (V): C 174.651 174.651 174.784 -0.133 RESID 86 (V): CA 63.640 63.640 60.834 2.806 RESID 86 (V): CB 31.440 31.440 33.718 -2.278 RESID 86 (V): H 8.880 8.880 7.796 1.084 RESID 87 (H): N 130.690 130.690 127.320 3.370 RESID 87 (H): HA 4.420 4.420 4.857 -0.437 RESID 87 (H): C 175.497 175.497 173.652 1.845 RESID 87 (H): CA 58.090 58.090 55.626 2.464 RESID 87 (H): CB 32.870 32.870 32.436 0.434 RESID 87 (H): H 9.320 9.320 9.037 0.283 RESID 88 (S): N 109.280 109.280 120.382 -11.102 RESID 88 (S): HA 4.503 4.503 5.567 -1.064 RESID 88 (S): C 172.248 172.248 173.521 -1.273 RESID 88 (S): CA 57.560 57.560 57.108 0.452 RESID 88 (S): CB 64.890 64.890 64.995 -0.105 RESID 88 (S): H 7.370 7.370 8.457 -1.087 RESID 89 (I): N 122.260 122.260 124.971 -2.711 RESID 89 (I): HA 4.265 4.265 4.565 -0.300 RESID 89 (I): C 174.569 174.569 173.390 1.179 RESID 89 (I): CA 61.110 61.110 60.739 0.371 RESID 89 (I): CB 39.960 39.960 41.847 -1.887 RESID 89 (I): H 8.400 8.400 9.022 -0.622 RESID 90 (D): N 126.690 126.690 126.318 0.372 RESID 90 (D): HA 5.064 5.064 5.379 -0.315 RESID 90 (D): C 174.469 174.469 176.026 -1.557 RESID 90 (D): CA 53.600 53.600 52.837 0.763 RESID 90 (D): CB 44.230 44.230 42.938 1.292 RESID 90 (D): H 8.800 8.800 8.334 0.466 RESID 91 (S): N 116.760 116.760 112.631 4.129 RESID 91 (S): HA 4.781 4.781 4.649 0.132 RESID 91 (S): C 173.164 173.164 173.498 -0.334 RESID 91 (S): CA 57.430 57.430 57.725 -0.295 RESID 91 (S): CB 65.250 65.250 63.996 1.254 RESID 91 (S): H 8.500 8.500 8.405 0.095 RESID 92 (E): N 123.420 123.420 120.523 2.897 RESID 92 (E): HA 4.355 4.355 4.236 0.119 RESID 92 (E): C 176.419 176.419 176.234 0.185 RESID 92 (E): CA 56.250 56.250 55.837 0.413 RESID 92 (E): CB 30.730 30.730 30.222 0.508 RESID 92 (E): H 8.620 8.620 8.102 0.518 RESID 93 (V): N 122.090 122.090 121.019 1.071 RESID 93 (V): HA 4.105 4.105 4.295 -0.190 RESID 93 (V): CA 62.240 62.240 60.887 1.353 RESID 93 (V): CB 32.860 32.860 32.950 -0.090 RESID 93 (V): H 8.220 8.220 8.543 -0.323 RESID 96 (K): HA 4.079 4.079 4.388 -0.309 RESID 96 (K): C 176.053 176.053 175.781 0.272 RESID 96 (K): CA 62.497 62.497 56.243 6.254 RESID 96 (K): CB 32.776 32.776 32.355 0.421 RESID 97 (K): N 126.170 126.170 123.608 2.562 RESID 97 (K): HA 4.300 4.300 4.505 -0.205 RESID 97 (K): C 176.665 176.665 176.163 0.502 RESID 97 (K): CA 56.730 56.730 55.911 0.819 RESID 97 (K): CB 33.020 33.020 34.812 -1.792 RESID 97 (K): H 8.500 8.500 7.930 0.570 RESID 98 (E): N 122.020 122.020 125.045 -3.025 RESID 98 (E): HA 4.226 4.226 4.381 -0.155 RESID 98 (E): C 176.382 176.382 176.000 0.382 RESID 98 (E): CA 56.890 56.890 55.909 0.981 RESID 98 (E): CB 30.410 30.410 29.231 1.179 RESID 98 (E): H 8.470 8.470 8.927 -0.457 RESID 99 (A): N 124.770 124.770 128.438 -3.668 RESID 99 (A): HA 4.281 4.281 4.392 -0.111 RESID 99 (A): C 177.723 177.723 176.670 1.053 RESID 99 (A): CA 52.880 52.880 51.534 1.346 RESID 99 (A): CB 19.320 19.320 18.343 0.977 RESID 99 (A): H 8.310 8.310 8.374 -0.064 RESID 100 (Q): N 119.190 119.190 122.236 -3.046 RESID 100 (Q): HA 4.266 4.266 4.188 0.078 RESID 100 (Q): CA 56.000 56.000 55.818 0.182 RESID 100 (Q): CB 29.970 29.970 29.478 0.492 RESID 100 (Q): H 8.280 8.280 7.912 0.368 RESID 101 (Q): N 120.421 120.421 127.508 -7.087 RESID 101 (Q): HA 4.650 4.650 4.393 0.257 RESID 101 (Q): C 175.725 175.725 174.934 0.791 RESID 101 (Q): CA 56.073 56.073 55.343 0.730 RESID 101 (Q): CB 29.524 29.524 28.117 1.407 RESID 101 (Q): H 8.114 8.114 8.682 -0.568 RESID 102 (I): N 122.940 122.940 125.274 -2.334 RESID 102 (I): HA 4.119 4.119 4.364 -0.245 RESID 102 (I): C 175.916 175.916 174.756 1.160 RESID 102 (I): CA 61.260 61.260 61.127 0.133 RESID 102 (I): CB 38.790 38.790 39.312 -0.522 RESID 102 (I): H 8.240 8.240 7.830 0.410 RESID 103 (R): N 125.780 125.780 127.659 -1.879 RESID 103 (R): HA 4.369 4.369 4.666 -0.297 RESID 103 (R): C 175.752 175.752 175.666 0.086 RESID 103 (R): CA 55.940 55.940 55.697 0.243 RESID 103 (R): CB 31.340 31.340 31.271 0.069 RESID 103 (R): H 8.400 8.400 8.588 -0.188 RESID 104 (E): N 123.840 123.840 121.719 2.121 RESID 104 (E): HA 4.296 4.296 4.413 -0.117 RESID 104 (E): C 175.314 175.314 176.313 -0.999 RESID 104 (E): CA 56.430 56.430 56.478 -0.048 RESID 104 (E): CB 30.560 30.560 30.492 0.068 RESID 104 (E): H 8.510 8.510 8.682 -0.172 N HA C CA CB H RESID 7 (K): 4.847 -0.022 0.162 0.726 0.054 0.154 RESID 8 (K): 2.968 -0.306 0.659 1.008 -1.693 -0.129 RESID 9 (Q): 4.421 -0.167 -0.597 -0.196 0.997 -0.296 RESID 10 (Q): 2.133 -0.040 1.165 0.405 -0.552 0.012 RESID 11 (Y): -3.656 0.116 1.045 0.823 -3.435 0.109 RESID 12 (V): -4.268 -0.245 0.250 0.272 -0.331 -0.756 RESID 13 (T): -1.732 -0.095 0.809 -0.294 0.481 0.203 RESID 14 (I): -0.908 0.265 0.769 0.522 -0.211 0.272 RESID 15 (K): -1.225 0.109 0.337 -0.731 1.490 -0.199 RESID 16 (G): -2.322 ----- -0.906 0.201 ----- 0.025 RESID 17 (T): -0.225 0.224 ----- -1.973 2.024 0.334 RESID 19 (N): ----- -0.419 -1.544 1.985 -2.899 ----- RESID 20 (G): 0.188 ----- -1.514 0.141 ----- -1.008 RESID 21 (L): 1.558 0.022 1.437 -1.167 1.629 0.807 RESID 22 (T): -3.605 0.266 -0.687 0.194 0.888 0.066 RESID 23 (L): 4.296 -0.503 -0.311 -0.457 -1.475 0.758 RESID 24 (H): 2.089 -0.695 0.907 1.692 -2.939 0.165 RESID 25 (L): -2.944 -0.187 1.720 -0.167 -3.686 0.437 RESID 26 (D): -0.822 -0.877 2.190 2.970 1.806 0.292 RESID 27 (D): 0.774 -0.364 2.721 0.426 -4.306 0.485 RESID 28 (A): -1.400 -0.017 1.380 1.775 -0.160 0.105 RESID 29 (C): -0.230 0.531 0.987 -3.878 3.035 -1.337 RESID 30 (S): 4.840 0.022 ----- 1.343 -1.140 1.475 RESID 31 (F): ----- -0.590 0.535 5.099 -0.882 ----- RESID 32 (D): -2.181 -0.597 2.370 4.482 0.039 -0.328 RESID 33 (E): 0.225 -0.208 2.000 -0.003 0.047 -1.172 RESID 34 (L): 4.408 -0.637 0.460 2.745 1.392 -0.479 RESID 35 (L): -2.949 -0.859 1.413 0.636 -2.954 -0.110 RESID 36 (D): -0.772 -0.066 0.573 0.021 1.079 -1.231 RESID 37 (G): -1.237 ----- 0.363 -0.004 ----- 0.442 RESID 38 (L): 1.089 -0.031 -0.605 -0.023 0.589 1.029 RESID 39 (Q): -0.904 0.076 0.432 -0.264 0.088 0.027 RESID 40 (N): -2.560 -0.033 -0.247 0.213 0.495 -0.083 RESID 41 (M): -1.338 0.257 -0.598 -1.442 -0.091 -0.086 RESID 42 (L): -1.609 0.263 -2.064 -2.044 -0.034 -0.420 RESID 43 (S): -1.128 0.267 -1.291 -2.775 0.440 -0.015 RESID 44 (I): 1.141 0.289 -0.755 -2.082 0.290 -0.250 RESID 45 (E): -0.535 0.078 -0.074 3.434 -1.145 0.367 RESID 46 (Q): 0.814 -0.191 2.647 0.676 -1.773 0.041 RESID 47 (Y): -1.951 -0.362 0.630 2.529 0.789 -0.185 RESID 48 (T): -8.704 0.454 2.201 -1.472 1.956 0.217 RESID 49 (D): -3.446 -0.013 -0.556 -2.512 -0.753 0.037 RESID 50 (G): 6.421 ----- 0.170 0.038 ----- 1.287 RESID 51 (K): -1.845 -0.367 0.550 0.055 -3.345 -0.286 RESID 52 (G): -1.728 ----- 1.603 -0.061 ----- 0.110 RESID 53 (Q): -1.635 0.243 -0.466 -0.873 0.937 -0.559 RESID 54 (K): -7.006 0.111 1.267 0.012 1.422 -0.347 RESID 55 (I): -3.766 -0.446 -0.547 0.306 2.426 0.382 RESID 56 (S): -0.471 -0.492 0.607 0.936 0.715 0.403 RESID 57 (V): -4.014 0.789 -0.019 -0.282 3.377 0.515 RESID 58 (H): 1.873 -0.028 -0.630 0.520 1.593 0.608 RESID 59 (V): 2.492 0.029 -1.197 1.625 2.914 0.569 RESID 60 (K): -0.026 0.447 -0.524 -0.602 2.496 0.880 RESID 61 (L): 0.783 0.045 0.669 -2.211 1.415 0.645 RESID 62 (G): 7.367 ----- 0.971 1.801 ----- 0.930 RESID 63 (N): 5.743 0.078 -1.393 0.008 0.495 1.762 RESID 64 (R): 1.395 0.080 -2.367 -0.699 3.527 -0.271 RESID 65 (F): 8.977 0.347 2.222 -1.701 2.737 0.808 RESID 66 (L): 1.402 -0.285 -0.255 -1.005 -0.490 -0.064 RESID 67 (Y): -3.614 0.136 1.096 0.526 2.558 -0.836 RESID 68 (K): 0.282 0.176 0.728 0.319 -0.199 1.250 RESID 69 (E): -0.352 0.078 0.419 0.645 -0.388 0.822 RESID 70 (Q): -0.098 -0.065 -0.523 -0.748 0.662 -0.978 RESID 71 (E): 2.542 -0.562 0.612 2.345 0.715 0.502 RESID 72 (E): -1.873 0.111 0.053 -0.131 -0.177 -0.425 RESID 73 (Q): 1.668 0.051 1.040 0.722 1.215 -0.241 RESID 74 (L): 5.464 -0.512 -0.905 1.735 1.357 0.971 RESID 75 (T): -3.886 -0.283 0.091 -0.259 0.360 0.326 RESID 76 (E): 0.373 0.009 0.258 -0.308 0.424 0.203 RESID 77 (L): 1.587 -0.200 1.175 0.840 0.690 0.149 RESID 78 (I): 1.874 -0.349 -1.595 2.259 -0.100 0.198 RESID 79 (A): -6.634 0.174 -1.017 -1.805 0.619 -0.293 RESID 80 (S): -0.862 -0.072 -0.264 0.075 -0.068 -0.341 RESID 81 (K): 5.467 -0.108 1.108 -1.420 -2.488 -0.130 RESID 82 (K): -0.305 0.327 0.918 2.169 1.823 0.614 RESID 83 (D): -3.703 0.072 -1.548 0.532 -0.804 0.241 RESID 84 (L): -1.480 0.886 -0.240 0.675 1.350 0.213 RESID 85 (F): -2.742 0.200 -1.460 -1.297 4.473 0.057 RESID 86 (V): 1.241 -0.934 -0.133 2.806 -2.278 1.084 RESID 87 (H): 3.370 -0.437 1.845 2.464 0.434 0.283 RESID 88 (S): -11.102 -1.064 -1.273 0.452 -0.105 -1.087 RESID 89 (I): -2.711 -0.300 1.179 0.371 -1.887 -0.622 RESID 90 (D): 0.372 -0.315 -1.557 0.763 1.292 0.466 RESID 91 (S): 4.129 0.132 -0.334 -0.295 1.254 0.095 RESID 92 (E): 2.897 0.119 0.185 0.413 0.508 0.518 RESID 93 (V): 1.071 -0.190 ----- 1.353 -0.090 -0.323 RESID 96 (K): ----- -0.309 0.272 6.254 0.421 ----- RESID 97 (K): 2.562 -0.205 0.502 0.819 -1.792 0.570 RESID 98 (E): -3.025 -0.155 0.382 0.981 1.179 -0.457 RESID 99 (A): -3.668 -0.111 1.053 1.346 0.977 -0.064 RESID 100 (Q): -3.046 0.078 ----- 0.182 0.492 0.368 RESID 101 (Q): -7.087 0.257 0.791 0.730 1.407 -0.568 RESID 102 (I): -2.334 -0.245 1.160 0.133 -0.522 0.410 RESID 103 (R): -1.879 -0.297 0.086 0.243 0.069 -0.188 RESID 104 (E): 2.121 -0.117 -0.999 -0.048 0.068 -0.172 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 92 Average Difference: 0.264 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: 0.063 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 92 Average Difference: -0.241 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 96 Average Difference: -0.388 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 90 Average Difference: -0.255 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 92 Average Difference: -0.106 +/- 0.592 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.600 -0.279 RESID 6 (T): C 174.339 174.339 173.758 0.581 RESID 6 (T): CA 62.139 62.139 60.291 1.848 RESID 6 (T): CB 69.788 69.788 70.971 -1.183 RESID 7 (K): N 124.350 124.350 121.662 2.688 RESID 7 (K): HA 4.265 4.265 4.227 0.038 RESID 7 (K): C 176.341 176.341 175.708 0.633 RESID 7 (K): CA 56.980 56.980 56.379 0.601 RESID 7 (K): CB 33.110 33.110 32.878 0.232 RESID 7 (K): H 8.320 8.320 8.303 0.017 RESID 8 (K): N 123.170 123.170 121.804 1.366 RESID 8 (K): HA 4.253 4.253 4.534 -0.281 RESID 8 (K): C 176.083 176.083 175.853 0.230 RESID 8 (K): CA 56.450 56.450 55.678 0.772 RESID 8 (K): CB 33.480 33.480 33.800 -0.320 RESID 8 (K): H 8.340 8.340 8.224 0.116 RESID 9 (Q): N 123.010 123.010 120.177 2.833 RESID 9 (Q): HA 4.289 4.289 4.343 -0.054 RESID 9 (Q): C 174.914 174.914 175.420 -0.506 RESID 9 (Q): CA 56.520 56.520 57.494 -0.974 RESID 9 (Q): CB 30.790 30.790 29.154 1.636 RESID 9 (Q): H 8.440 8.440 8.594 -0.154 RESID 10 (Q): N 121.180 121.180 118.603 2.577 RESID 10 (Q): HA 4.769 4.769 4.444 0.325 RESID 10 (Q): C 175.865 175.865 174.336 1.529 RESID 10 (Q): CA 55.580 55.580 54.829 0.751 RESID 10 (Q): CB 29.630 29.630 29.848 -0.218 RESID 10 (Q): H 8.170 8.170 7.996 0.174 RESID 11 (Y): N 120.110 120.110 116.913 3.197 RESID 11 (Y): HA 4.769 4.769 4.708 0.061 RESID 11 (Y): C 174.319 174.319 172.748 1.571 RESID 11 (Y): CA 58.490 58.490 56.320 2.170 RESID 11 (Y): CB 39.350 39.350 39.090 0.260 RESID 11 (Y): H 8.470 8.470 8.069 0.401 RESID 12 (V): N 117.030 117.030 121.274 -4.244 RESID 12 (V): HA 4.793 4.793 5.143 -0.350 RESID 12 (V): C 174.636 174.636 174.478 0.158 RESID 12 (V): CA 60.730 60.730 60.357 0.373 RESID 12 (V): CB 34.790 34.790 34.962 -0.172 RESID 12 (V): H 7.590 7.590 8.435 -0.845 RESID 13 (T): N 121.770 121.770 123.080 -1.310 RESID 13 (T): HA 4.615 4.615 4.706 -0.091 RESID 13 (T): C 173.030 173.030 172.086 0.944 RESID 13 (T): CA 61.540 61.540 62.007 -0.467 RESID 13 (T): CB 71.050 71.050 70.944 0.106 RESID 13 (T): H 8.620 8.620 8.645 -0.025 RESID 14 (I): N 126.190 126.190 126.666 -0.476 RESID 14 (I): HA 4.781 4.781 4.572 0.209 RESID 14 (I): C 175.112 175.112 174.373 0.739 RESID 14 (I): CA 61.120 61.120 60.583 0.537 RESID 14 (I): CB 40.340 40.340 40.658 -0.318 RESID 14 (I): H 8.890 8.890 8.492 0.398 RESID 15 (K): N 127.020 127.020 128.559 -1.539 RESID 15 (K): HA 4.734 4.734 4.645 0.089 RESID 15 (K): C 175.409 175.409 174.887 0.522 RESID 15 (K): CA 54.740 54.740 55.013 -0.273 RESID 15 (K): CB 35.430 35.430 33.674 1.756 RESID 15 (K): H 8.850 8.850 8.986 -0.136 RESID 16 (G): N 112.120 112.120 114.616 -2.496 RESID 16 (G): C 172.566 172.566 173.829 -1.263 RESID 16 (G): CA 45.560 45.560 45.035 0.525 RESID 16 (G): H 8.870 8.870 8.687 0.183 RESID 17 (T): N 114.520 114.520 116.132 -1.612 RESID 17 (T): HA 4.753 4.753 4.651 0.102 RESID 17 (T): CA 60.360 60.360 61.895 -1.536 RESID 17 (T): CB 72.040 72.040 70.147 1.893 RESID 17 (T): H 8.380 8.380 8.864 -0.483 RESID 19 (N): HA 4.778 4.778 5.053 -0.275 RESID 19 (N): C 174.616 174.616 176.068 -1.452 RESID 19 (N): CA 53.700 53.700 51.757 1.944 RESID 19 (N): CB 39.018 39.018 40.528 -1.510 RESID 20 (G): N 108.600 108.600 108.093 0.507 RESID 20 (G): C 172.297 172.297 174.229 -1.932 RESID 20 (G): CA 46.310 46.310 46.399 -0.089 RESID 20 (G): H 7.590 7.590 8.520 -0.930 RESID 21 (L): N 123.210 123.210 121.350 1.860 RESID 21 (L): HA 5.015 5.015 4.837 0.178 RESID 21 (L): C 176.202 176.202 174.271 1.931 RESID 21 (L): CA 54.090 54.090 55.702 -1.612 RESID 21 (L): CB 45.940 45.940 44.816 1.124 RESID 21 (L): H 8.760 8.760 8.267 0.493 RESID 22 (T): N 120.430 120.430 123.529 -3.099 RESID 22 (T): HA 5.191 5.191 4.661 0.530 RESID 22 (T): C 172.852 172.852 173.594 -0.742 RESID 22 (T): CA 61.850 61.850 61.413 0.438 RESID 22 (T): CB 69.800 69.800 68.532 1.268 RESID 22 (T): H 9.150 9.150 9.071 0.079 RESID 23 (L): N 127.110 127.110 123.703 3.407 RESID 23 (L): HA 4.910 4.910 5.345 -0.435 RESID 23 (L): C 174.200 174.200 174.864 -0.664 RESID 23 (L): CA 52.770 52.770 53.136 -0.366 RESID 23 (L): CB 44.220 44.220 44.732 -0.512 RESID 23 (L): H 8.870 8.870 8.139 0.731 RESID 24 (H): N 124.600 124.600 122.772 1.828 RESID 24 (H): HA 4.875 4.875 5.258 -0.383 RESID 24 (H): C 174.033 174.033 172.881 1.152 RESID 24 (H): CA 56.000 56.000 54.700 1.300 RESID 24 (H): CB 30.400 30.400 33.562 -3.162 RESID 24 (H): H 9.160 9.160 9.261 -0.101 RESID 25 (L): N 125.950 125.950 129.238 -3.288 RESID 25 (L): HA 4.382 4.382 4.639 -0.257 RESID 25 (L): C 175.806 175.806 173.792 2.014 RESID 25 (L): CA 53.250 53.250 53.790 -0.540 RESID 25 (L): CB 41.030 41.030 45.433 -4.403 RESID 25 (L): H 8.420 8.420 8.168 0.252 RESID 26 (D): N 126.170 126.170 128.511 -2.341 RESID 26 (D): HA 4.344 4.344 5.018 -0.674 RESID 26 (D): C 176.302 176.302 174.493 1.809 RESID 26 (D): CA 56.480 56.480 53.521 2.959 RESID 26 (D): CB 43.880 43.880 41.720 2.160 RESID 26 (D): H 8.630 8.630 8.241 0.389 RESID 27 (D): N 122.430 122.430 123.266 -0.836 RESID 27 (D): HA 4.540 4.540 4.835 -0.295 RESID 27 (D): C 176.381 176.381 173.532 2.849 RESID 27 (D): CA 54.060 54.060 53.265 0.795 RESID 27 (D): CB 40.820 40.820 45.276 -4.456 RESID 27 (D): H 8.150 8.150 7.762 0.388 RESID 28 (A): N 123.520 123.520 124.494 -0.974 RESID 28 (A): HA 4.600 4.600 5.273 -0.673 RESID 28 (A): C 178.324 178.324 177.685 0.639 RESID 28 (A): CA 52.860 52.860 50.358 2.502 RESID 28 (A): CB 20.790 20.790 20.219 0.571 RESID 28 (A): H 8.480 8.480 8.361 0.119 RESID 29 (C): N 115.580 115.580 116.573 -0.993 RESID 29 (C): HA 4.680 4.680 3.847 0.833 RESID 29 (C): C 174.696 174.696 174.312 0.384 RESID 29 (C): CA 56.060 56.060 60.323 -4.263 RESID 29 (C): CB 29.050 29.050 26.801 2.249 RESID 29 (C): H 7.510 7.510 9.009 -1.499 RESID 30 (S): N 119.090 119.090 114.466 4.624 RESID 30 (S): HA 4.500 4.500 4.373 0.127 RESID 30 (S): CA 58.370 58.370 58.189 0.181 RESID 30 (S): CB 64.170 64.170 64.491 -0.321 RESID 30 (S): H 9.170 9.170 7.676 1.494 RESID 31 (F): HA 4.041 4.041 4.613 -0.572 RESID 31 (F): C 176.440 176.440 176.810 -0.370 RESID 31 (F): CA 62.491 62.491 58.137 4.354 RESID 31 (F): CB 39.018 39.018 40.111 -1.093 RESID 32 (D): N 116.020 116.020 121.973 -5.953 RESID 32 (D): HA 4.139 4.139 4.697 -0.558 RESID 32 (D): C 178.978 178.978 176.662 2.316 RESID 32 (D): CA 57.670 57.670 53.900 3.770 RESID 32 (D): CB 40.290 40.290 40.236 0.054 RESID 32 (D): H 8.370 8.370 8.887 -0.517 RESID 33 (E): N 120.170 120.170 120.269 -0.099 RESID 33 (E): HA 4.149 4.149 4.087 0.062 RESID 33 (E): C 179.256 179.256 178.346 0.910 RESID 33 (E): CA 58.810 58.810 58.959 -0.149 RESID 33 (E): CB 29.510 29.510 29.032 0.478 RESID 33 (E): H 7.560 7.560 8.847 -1.287 RESID 34 (L): N 121.930 121.930 119.568 2.362 RESID 34 (L): HA 3.755 3.755 4.254 -0.499 RESID 34 (L): C 178.205 178.205 178.955 -0.750 RESID 34 (L): CA 57.910 57.910 57.012 0.898 RESID 34 (L): CB 41.980 41.980 40.978 1.002 RESID 34 (L): H 7.730 7.730 8.239 -0.509 RESID 35 (L): N 118.190 118.190 120.696 -2.506 RESID 35 (L): HA 3.575 3.575 3.978 -0.403 RESID 35 (L): C 179.295 179.295 178.407 0.888 RESID 35 (L): CA 57.990 57.990 57.898 0.092 RESID 35 (L): CB 40.900 40.900 42.011 -1.111 RESID 35 (L): H 7.880 7.880 7.500 0.380 RESID 36 (D): N 118.760 118.760 118.279 0.481 RESID 36 (D): HA 4.308 4.308 4.322 -0.014 RESID 36 (D): C 178.819 178.819 178.619 0.200 RESID 36 (D): CA 57.570 57.570 58.237 -0.667 RESID 36 (D): CB 41.500 41.500 40.737 0.763 RESID 36 (D): H 7.580 7.580 8.807 -1.227 RESID 37 (G): N 107.520 107.520 108.551 -1.031 RESID 37 (G): C 176.678 176.678 176.502 0.176 RESID 37 (G): CA 47.340 47.340 47.252 0.088 RESID 37 (G): H 8.210 8.210 7.912 0.298 RESID 38 (L): N 123.680 123.680 122.246 1.434 RESID 38 (L): HA 4.007 4.007 4.252 -0.245 RESID 38 (L): C 177.769 177.769 178.255 -0.486 RESID 38 (L): CA 57.970 57.970 56.781 1.189 RESID 38 (L): CB 42.250 42.250 41.659 0.591 RESID 38 (L): H 8.800 8.800 7.701 1.099 RESID 39 (Q): N 118.840 118.840 120.248 -1.408 RESID 39 (Q): HA 3.887 3.887 3.856 0.031 RESID 39 (Q): C 178.443 178.443 178.348 0.095 RESID 39 (Q): CA 59.450 59.450 59.825 -0.375 RESID 39 (Q): CB 28.400 28.400 28.352 0.048 RESID 39 (Q): H 8.460 8.460 8.807 -0.347 RESID 40 (N): N 116.110 116.110 118.410 -2.300 RESID 40 (N): HA 4.488 4.488 4.434 0.054 RESID 40 (N): C 177.491 177.491 177.792 -0.301 RESID 40 (N): CA 56.330 56.330 56.133 0.197 RESID 40 (N): CB 39.230 39.230 38.537 0.693 RESID 40 (N): H 7.810 7.810 8.394 -0.584 RESID 41 (M): N 119.840 119.840 120.457 -0.617 RESID 41 (M): HA 4.344 4.344 4.199 0.145 RESID 41 (M): C 177.551 177.551 178.596 -1.045 RESID 41 (M): CA 58.140 58.140 57.777 0.363 RESID 41 (M): CB 32.600 32.600 32.436 0.164 RESID 41 (M): H 8.060 8.060 7.463 0.597 RESID 42 (L): N 116.680 116.680 119.574 -2.894 RESID 42 (L): HA 4.236 4.236 3.947 0.289 RESID 42 (L): C 177.055 177.055 178.918 -1.863 RESID 42 (L): CA 55.850 55.850 57.648 -1.798 RESID 42 (L): CB 41.490 41.490 41.362 0.128 RESID 42 (L): H 8.280 8.280 8.811 -0.531 RESID 43 (S): N 113.420 113.420 114.663 -1.243 RESID 43 (S): HA 4.452 4.452 4.234 0.218 RESID 43 (S): C 174.755 174.755 175.277 -0.522 RESID 43 (S): CA 59.340 59.340 61.903 -2.562 RESID 43 (S): CB 63.580 63.580 63.249 0.331 RESID 43 (S): H 7.650 7.650 8.183 -0.533 RESID 44 (I): N 120.390 120.390 117.397 2.993 RESID 44 (I): HA 4.188 4.188 4.268 -0.080 RESID 44 (I): C 176.440 176.440 175.629 0.811 RESID 44 (I): CA 61.500 61.500 60.824 0.676 RESID 44 (I): CB 38.640 38.640 38.422 0.218 RESID 44 (I): H 7.590 7.590 7.348 0.242 RESID 45 (E): N 118.850 118.850 119.803 -0.953 RESID 45 (E): HA 4.272 4.272 4.444 -0.172 RESID 45 (E): C 176.698 176.698 176.723 -0.025 RESID 45 (E): CA 61.950 61.950 56.989 4.961 RESID 45 (E): CB 29.840 29.840 31.998 -2.158 RESID 45 (E): H 8.200 8.200 7.953 0.247 RESID 46 (Q): N 118.260 118.260 119.132 -0.872 RESID 46 (Q): HA 4.212 4.212 4.630 -0.418 RESID 46 (Q): C 176.361 176.361 174.302 2.059 RESID 46 (Q): CA 56.770 56.770 54.984 1.786 RESID 46 (Q): CB 28.920 28.920 29.833 -0.913 RESID 46 (Q): H 8.270 8.270 8.194 0.076 RESID 47 (Y): N 117.690 117.690 120.539 -2.849 RESID 47 (Y): HA 4.701 4.701 5.103 -0.402 RESID 47 (Y): C 175.588 175.588 174.387 1.201 RESID 47 (Y): CA 58.290 58.290 55.776 2.514 RESID 47 (Y): CB 39.250 39.250 38.385 0.865 RESID 47 (Y): H 7.980 7.980 8.062 -0.082 RESID 48 (T): N 108.930 108.930 117.520 -8.590 RESID 48 (T): HA 4.464 4.464 4.284 0.180 RESID 48 (T): C 176.381 176.381 173.556 2.825 RESID 48 (T): CA 61.150 61.150 61.959 -0.809 RESID 48 (T): CB 70.190 70.190 69.913 0.277 RESID 48 (T): H 7.570 7.570 8.060 -0.490 RESID 49 (D): N 121.350 121.350 125.264 -3.914 RESID 49 (D): HA 4.752 4.752 4.790 -0.038 RESID 49 (D): C 177.015 177.015 177.136 -0.121 RESID 49 (D): CA 53.710 53.710 53.220 0.490 RESID 49 (D): CB 41.200 41.200 43.606 -2.406 RESID 49 (D): H 8.100 8.100 8.402 -0.302 RESID 50 (G): N 112.360 112.360 111.162 1.198 RESID 50 (G): C 175.449 175.449 175.441 0.008 RESID 50 (G): CA 46.000 46.000 46.819 -0.819 RESID 50 (G): H 9.080 9.080 8.787 0.293 RESID 51 (K): N 119.510 119.510 119.660 -0.150 RESID 51 (K): HA 4.200 4.200 4.509 -0.309 RESID 51 (K): C 177.214 177.214 175.645 1.569 RESID 51 (K): CA 56.540 56.540 55.318 1.222 RESID 51 (K): CB 31.420 31.420 32.448 -1.028 RESID 51 (K): H 8.590 8.590 8.558 0.032 RESID 52 (G): N 108.180 108.180 109.784 -1.604 RESID 52 (G): C 174.279 174.279 173.851 0.428 RESID 52 (G): CA 45.450 45.450 44.844 0.606 RESID 52 (G): H 8.670 8.670 7.531 1.139 RESID 53 (Q): N 120.010 120.010 120.947 -0.937 RESID 53 (Q): HA 4.440 4.440 4.125 0.315 RESID 53 (Q): C 175.001 175.001 175.504 -0.503 RESID 53 (Q): CA 54.580 54.580 55.730 -1.150 RESID 53 (Q): CB 30.330 30.330 29.025 1.305 RESID 53 (Q): H 7.860 7.860 8.402 -0.542 RESID 54 (K): N 120.420 120.420 128.129 -7.709 RESID 54 (K): HA 4.704 4.704 4.805 -0.101 RESID 54 (K): C 176.753 176.753 175.557 1.196 RESID 54 (K): CA 55.830 55.830 55.733 0.098 RESID 54 (K): CB 33.850 33.850 33.053 0.797 RESID 54 (K): H 8.250 8.250 8.640 -0.390 RESID 55 (I): N 125.360 125.360 130.319 -4.959 RESID 55 (I): HA 4.169 4.169 4.814 -0.645 RESID 55 (I): C 174.405 174.405 174.630 -0.225 RESID 55 (I): CA 60.350 60.350 60.521 -0.171 RESID 55 (I): CB 39.690 39.690 38.122 1.568 RESID 55 (I): H 9.050 9.050 9.240 -0.190 RESID 56 (S): N 121.850 121.850 124.367 -2.517 RESID 56 (S): HA 4.480 4.480 5.205 -0.725 RESID 56 (S): C 174.105 174.105 173.541 0.564 RESID 56 (S): CA 57.410 57.410 56.180 1.230 RESID 56 (S): CB 64.080 64.080 63.319 0.761 RESID 56 (S): H 8.330 8.330 9.097 -0.767 RESID 57 (V): N 123.190 123.190 127.244 -4.054 RESID 57 (V): HA 4.861 4.861 4.188 0.673 RESID 57 (V): C 174.869 174.869 174.409 0.460 RESID 57 (V): CA 61.130 61.130 62.166 -1.036 RESID 57 (V): CB 33.600 33.600 30.931 2.669 RESID 57 (V): H 8.680 8.680 8.587 0.093 RESID 58 (H): N 129.590 129.590 127.955 1.635 RESID 58 (H): HA 5.076 5.076 5.143 -0.067 RESID 58 (H): C 174.351 174.351 174.846 -0.495 RESID 58 (H): CA 54.420 54.420 53.904 0.516 RESID 58 (H): CB 31.720 31.720 29.848 1.872 RESID 58 (H): H 9.050 9.050 8.158 0.892 RESID 59 (V): N 125.260 125.260 120.487 4.773 RESID 59 (V): HA 4.408 4.408 4.448 -0.040 RESID 59 (V): C 174.460 174.460 175.496 -1.036 RESID 59 (V): CA 62.370 62.370 60.906 1.464 RESID 59 (V): CB 32.760 32.760 29.857 2.903 RESID 59 (V): H 8.800 8.800 8.597 0.203 RESID 60 (K): N 128.520 128.520 127.525 0.995 RESID 60 (K): HA 4.909 4.909 4.412 0.497 RESID 60 (K): C 175.825 175.825 175.588 0.237 RESID 60 (K): CA 54.450 54.450 55.618 -1.168 RESID 60 (K): CB 32.490 32.490 30.101 2.389 RESID 60 (K): H 9.040 9.040 8.210 0.830 RESID 61 (L): N 121.430 121.430 120.838 0.592 RESID 61 (L): HA 4.527 4.527 4.784 -0.257 RESID 61 (L): C 178.910 178.910 178.166 0.744 RESID 61 (L): CA 54.410 54.410 54.979 -0.569 RESID 61 (L): CB 44.330 44.330 42.823 1.507 RESID 61 (L): H 8.700 8.700 7.705 0.995 RESID 62 (G): N 110.520 110.520 107.195 3.325 RESID 62 (G): C 175.350 175.350 174.616 0.734 RESID 62 (G): CA 46.710 46.710 46.089 0.621 RESID 62 (G): H 9.060 9.060 8.110 0.950 RESID 63 (N): N 127.090 127.090 122.102 4.988 RESID 63 (N): HA 4.778 4.778 4.643 0.135 RESID 63 (N): C 174.214 174.214 175.293 -1.079 RESID 63 (N): CA 52.910 52.910 53.155 -0.245 RESID 63 (N): CB 38.100 38.100 36.959 1.141 RESID 63 (N): H 10.390 10.390 8.886 1.504 RESID 64 (R): N 121.850 121.850 121.008 0.842 RESID 64 (R): HA 4.265 4.265 4.188 0.077 RESID 64 (R): C 174.214 174.214 176.712 -2.498 RESID 64 (R): CA 56.330 56.330 56.459 -0.129 RESID 64 (R): CB 33.860 33.860 30.207 3.653 RESID 64 (R): H 7.520 7.520 7.578 -0.058 RESID 65 (F): N 127.760 127.760 118.842 8.918 RESID 65 (F): HA 4.503 4.503 4.083 0.420 RESID 65 (F): C 176.508 176.508 173.635 2.873 RESID 65 (F): CA 56.760 56.760 58.240 -1.480 RESID 65 (F): CB 40.430 40.430 37.868 2.562 RESID 65 (F): H 8.580 8.580 7.586 0.994 RESID 66 (L): N 125.260 125.260 125.078 0.182 RESID 66 (L): HA 4.288 4.288 4.499 -0.211 RESID 66 (L): C 176.508 176.508 175.636 0.872 RESID 66 (L): CA 53.080 53.080 54.252 -1.172 RESID 66 (L): CB 43.170 43.170 43.254 -0.084 RESID 66 (L): H 8.040 8.040 8.012 0.028 RESID 67 (Y): N 120.480 120.480 126.616 -6.136 RESID 67 (Y): HA 4.515 4.515 4.255 0.260 RESID 67 (Y): C 177.791 177.791 176.386 1.405 RESID 67 (Y): CA 58.120 58.120 58.410 -0.290 RESID 67 (Y): CB 39.320 39.320 37.356 1.964 RESID 67 (Y): H 7.880 7.880 9.001 -1.121 RESID 68 (K): N 125.020 125.020 125.772 -0.752 RESID 68 (K): HA 4.034 4.034 3.937 0.097 RESID 68 (K): C 178.364 178.364 177.650 0.714 RESID 68 (K): CA 60.130 60.130 59.060 1.070 RESID 68 (K): CB 32.150 32.150 32.016 0.134 RESID 68 (K): H 9.120 9.120 7.924 1.196 RESID 69 (E): N 116.430 116.430 119.118 -2.688 RESID 69 (E): HA 4.133 4.133 4.008 0.125 RESID 69 (E): C 179.538 179.538 178.907 0.631 RESID 69 (E): CA 60.030 60.030 59.379 0.651 RESID 69 (E): CB 28.560 28.560 28.378 0.182 RESID 69 (E): H 9.460 9.460 8.633 0.827 RESID 70 (Q): N 117.670 117.670 118.407 -0.737 RESID 70 (Q): HA 4.120 4.120 4.261 -0.141 RESID 70 (Q): C 177.955 177.955 178.499 -0.544 RESID 70 (Q): CA 57.950 57.950 58.691 -0.741 RESID 70 (Q): CB 29.290 29.290 28.398 0.892 RESID 70 (Q): H 7.000 7.000 7.898 -0.898 RESID 71 (E): N 120.850 120.850 120.479 0.371 RESID 71 (E): HA 3.668 3.668 3.988 -0.320 RESID 71 (E): C 179.429 179.429 179.051 0.378 RESID 71 (E): CA 60.620 60.620 59.600 1.020 RESID 71 (E): CB 29.660 29.660 29.584 0.076 RESID 71 (E): H 8.080 8.080 7.673 0.407 RESID 72 (E): N 119.670 119.670 120.366 -0.696 RESID 72 (E): HA 4.038 4.038 3.946 0.092 RESID 72 (E): C 178.446 178.446 178.789 -0.343 RESID 72 (E): CA 59.690 59.690 59.761 -0.071 RESID 72 (E): CB 29.350 29.350 29.609 -0.259 RESID 72 (E): H 8.390 8.390 8.409 -0.019 RESID 73 (Q): N 119.030 119.030 117.697 1.333 RESID 73 (Q): HA 4.110 4.110 4.200 -0.090 RESID 73 (Q): C 179.320 179.320 178.387 0.933 RESID 73 (Q): CA 59.470 59.470 58.598 0.872 RESID 73 (Q): CB 29.480 29.480 28.536 0.944 RESID 73 (Q): H 7.730 7.730 8.340 -0.610 RESID 74 (L): N 119.760 119.760 115.648 4.112 RESID 74 (L): HA 3.918 3.918 4.479 -0.561 RESID 74 (L): C 177.818 177.818 178.829 -1.011 RESID 74 (L): CA 58.720 58.720 57.159 1.561 RESID 74 (L): CB 42.890 42.890 41.855 1.035 RESID 74 (L): H 8.290 8.290 7.475 0.815 RESID 75 (T): N 113.520 113.520 117.595 -4.075 RESID 75 (T): HA 3.680 3.680 4.028 -0.348 RESID 75 (T): C 176.480 176.480 176.340 0.140 RESID 75 (T): CA 66.990 66.990 66.924 0.066 RESID 75 (T): CB 68.640 68.640 68.324 0.316 RESID 75 (T): H 8.450 8.450 8.064 0.386 RESID 76 (E): N 121.340 121.340 121.914 -0.574 RESID 76 (E): HA 4.014 4.014 3.930 0.084 RESID 76 (E): C 178.965 178.965 178.542 0.423 RESID 76 (E): CA 59.190 59.190 59.686 -0.496 RESID 76 (E): CB 29.590 29.590 29.369 0.221 RESID 76 (E): H 8.330 8.330 8.272 0.058 RESID 77 (L): N 120.170 120.170 118.243 1.927 RESID 77 (L): HA 3.955 3.955 4.123 -0.168 RESID 77 (L): C 180.057 180.057 178.751 1.306 RESID 77 (L): CA 58.510 58.510 57.918 0.592 RESID 77 (L): CB 42.716 42.716 42.167 0.549 RESID 77 (L): H 7.560 7.560 7.521 0.039 RESID 78 (I): N 119.930 119.930 117.459 2.471 RESID 78 (I): HA 3.429 3.429 3.942 -0.513 RESID 78 (I): C 176.043 176.043 177.331 -1.288 RESID 78 (I): CA 65.740 65.740 62.791 2.949 RESID 78 (I): CB 37.960 37.960 38.518 -0.558 RESID 78 (I): H 7.740 7.740 7.714 0.026 RESID 79 (A): N 116.940 116.940 123.107 -6.167 RESID 79 (A): HA 4.229 4.229 4.097 0.132 RESID 79 (A): C 178.719 178.719 179.570 -0.851 RESID 79 (A): CA 53.390 53.390 55.044 -1.654 RESID 79 (A): CB 18.500 18.500 18.019 0.481 RESID 79 (A): H 8.210 8.210 8.622 -0.412 RESID 80 (S): N 113.260 113.260 113.715 -0.455 RESID 80 (S): HA 4.253 4.253 4.318 -0.065 RESID 80 (S): C 174.869 174.869 175.198 -0.329 RESID 80 (S): CA 60.550 60.550 60.378 0.172 RESID 80 (S): CB 63.130 63.130 63.567 -0.437 RESID 80 (S): H 7.600 7.600 7.958 -0.358 RESID 81 (K): N 123.510 123.510 118.666 4.844 RESID 81 (K): HA 4.527 4.527 4.668 -0.141 RESID 81 (K): C 176.289 176.289 174.916 1.373 RESID 81 (K): CA 54.000 54.000 55.483 -1.482 RESID 81 (K): CB 30.440 30.440 32.787 -2.347 RESID 81 (K): H 7.690 7.690 7.781 -0.091 RESID 82 (K): N 120.760 120.760 121.061 -0.301 RESID 82 (K): HA 4.539 4.539 4.250 0.289 RESID 82 (K): C 176.835 176.835 176.010 0.825 RESID 82 (K): CA 59.090 59.090 56.629 2.461 RESID 82 (K): CB 32.330 32.330 30.519 1.811 RESID 82 (K): H 8.190 8.190 7.868 0.322 RESID 83 (D): N 117.280 117.280 121.041 -3.761 RESID 83 (D): HA 4.659 4.659 4.480 0.179 RESID 83 (D): C 174.460 174.460 176.321 -1.861 RESID 83 (D): CA 55.390 55.390 55.043 0.347 RESID 83 (D): CB 40.680 40.680 41.258 -0.578 RESID 83 (D): H 8.670 8.670 8.229 0.441 RESID 84 (L): N 117.780 117.780 118.539 -0.759 RESID 84 (L): HA 5.100 5.100 4.063 1.037 RESID 84 (L): C 176.753 176.753 177.672 -0.919 RESID 84 (L): CA 54.560 54.560 53.897 0.663 RESID 84 (L): CB 43.690 43.690 41.673 2.017 RESID 84 (L): H 7.640 7.640 7.655 -0.015 RESID 85 (F): N 117.610 117.610 120.852 -3.242 RESID 85 (F): HA 4.754 4.754 4.612 0.142 RESID 85 (F): C 173.204 173.204 174.833 -1.629 RESID 85 (F): CA 56.400 56.400 57.473 -1.073 RESID 85 (F): CB 42.000 42.000 37.604 4.396 RESID 85 (F): H 8.280 8.280 8.223 0.057 RESID 86 (V): N 123.600 123.600 122.277 1.323 RESID 86 (V): HA 3.882 3.882 4.974 -1.092 RESID 86 (V): C 174.651 174.651 175.285 -0.634 RESID 86 (V): CA 63.640 63.640 60.676 2.964 RESID 86 (V): CB 31.440 31.440 33.610 -2.170 RESID 86 (V): H 8.880 8.880 7.719 1.161 RESID 87 (H): N 130.690 130.690 128.662 2.028 RESID 87 (H): HA 4.420 4.420 4.940 -0.520 RESID 87 (H): C 175.497 175.497 173.984 1.513 RESID 87 (H): CA 58.090 58.090 55.353 2.737 RESID 87 (H): CB 32.870 32.870 31.811 1.060 RESID 87 (H): H 9.320 9.320 9.390 -0.070 RESID 88 (S): N 109.280 109.280 121.554 -12.274 RESID 88 (S): HA 4.503 4.503 5.274 -0.771 RESID 88 (S): C 172.248 172.248 173.357 -1.109 RESID 88 (S): CA 57.560 57.560 57.980 -0.420 RESID 88 (S): CB 64.890 64.890 64.636 0.254 RESID 88 (S): H 7.370 7.370 8.773 -1.403 RESID 89 (I): N 122.260 122.260 125.193 -2.933 RESID 89 (I): HA 4.265 4.265 4.650 -0.385 RESID 89 (I): C 174.569 174.569 173.212 1.357 RESID 89 (I): CA 61.110 61.110 59.797 1.312 RESID 89 (I): CB 39.960 39.960 41.846 -1.886 RESID 89 (I): H 8.400 8.400 9.083 -0.683 RESID 90 (D): N 126.690 126.690 125.504 1.186 RESID 90 (D): HA 5.064 5.064 5.476 -0.412 RESID 90 (D): C 174.469 174.469 175.463 -0.994 RESID 90 (D): CA 53.600 53.600 52.872 0.728 RESID 90 (D): CB 44.230 44.230 43.263 0.967 RESID 90 (D): H 8.800 8.800 8.477 0.323 RESID 91 (S): N 116.760 116.760 112.421 4.339 RESID 91 (S): HA 4.781 4.781 4.809 -0.028 RESID 91 (S): C 173.164 173.164 173.443 -0.279 RESID 91 (S): CA 57.430 57.430 57.817 -0.387 RESID 91 (S): CB 65.250 65.250 63.604 1.646 RESID 91 (S): H 8.500 8.500 8.500 0.000 RESID 92 (E): N 123.420 123.420 122.129 1.291 RESID 92 (E): HA 4.355 4.355 4.672 -0.317 RESID 92 (E): C 176.419 176.419 176.225 0.194 RESID 92 (E): CA 56.250 56.250 55.225 1.025 RESID 92 (E): CB 30.730 30.730 30.550 0.180 RESID 92 (E): H 8.620 8.620 8.826 -0.206 RESID 93 (V): N 122.090 122.090 119.489 2.601 RESID 93 (V): HA 4.105 4.105 4.256 -0.151 RESID 93 (V): CA 62.240 62.240 60.661 1.579 RESID 93 (V): CB 32.860 32.860 33.855 -0.995 RESID 93 (V): H 8.220 8.220 8.249 -0.029 RESID 96 (K): HA 4.079 4.079 4.424 -0.345 RESID 96 (K): C 176.053 176.053 175.321 0.732 RESID 96 (K): CA 62.497 62.497 56.005 6.492 RESID 96 (K): CB 32.776 32.776 32.635 0.141 RESID 97 (K): N 126.170 126.170 125.749 0.421 RESID 97 (K): HA 4.300 4.300 4.447 -0.147 RESID 97 (K): C 176.665 176.665 176.739 -0.074 RESID 97 (K): CA 56.730 56.730 55.696 1.034 RESID 97 (K): CB 33.020 33.020 32.886 0.134 RESID 97 (K): H 8.500 8.500 8.208 0.292 RESID 98 (E): N 122.020 122.020 128.080 -6.060 RESID 98 (E): HA 4.226 4.226 4.330 -0.104 RESID 98 (E): C 176.382 176.382 175.341 1.041 RESID 98 (E): CA 56.890 56.890 56.212 0.678 RESID 98 (E): CB 30.410 30.410 27.952 2.458 RESID 98 (E): H 8.470 8.470 9.023 -0.553 RESID 99 (A): N 124.770 124.770 126.625 -1.855 RESID 99 (A): HA 4.281 4.281 4.508 -0.227 RESID 99 (A): C 177.723 177.723 176.879 0.844 RESID 99 (A): CA 52.880 52.880 51.269 1.611 RESID 99 (A): CB 19.320 19.320 18.952 0.368 RESID 99 (A): H 8.310 8.310 8.222 0.088 RESID 100 (Q): N 119.190 119.190 123.434 -4.244 RESID 100 (Q): HA 4.266 4.266 4.291 -0.025 RESID 100 (Q): CA 56.000 56.000 55.664 0.335 RESID 100 (Q): CB 29.970 29.970 29.808 0.162 RESID 100 (Q): H 8.280 8.280 8.344 -0.064 RESID 101 (Q): N 120.421 120.421 126.420 -5.999 RESID 101 (Q): HA 4.650 4.650 4.279 0.371 RESID 101 (Q): C 175.725 175.725 175.164 0.561 RESID 101 (Q): CA 56.073 56.073 55.935 0.138 RESID 101 (Q): CB 29.524 29.524 27.310 2.214 RESID 101 (Q): H 8.114 8.114 8.792 -0.678 RESID 102 (I): N 122.940 122.940 122.460 0.480 RESID 102 (I): HA 4.119 4.119 4.466 -0.347 RESID 102 (I): C 175.916 175.916 174.744 1.172 RESID 102 (I): CA 61.260 61.260 61.089 0.171 RESID 102 (I): CB 38.790 38.790 39.265 -0.475 RESID 102 (I): H 8.240 8.240 8.168 0.072 RESID 103 (R): N 125.780 125.780 128.079 -2.299 RESID 103 (R): HA 4.369 4.369 4.582 -0.213 RESID 103 (R): C 175.752 175.752 175.377 0.375 RESID 103 (R): CA 55.940 55.940 55.150 0.790 RESID 103 (R): CB 31.340 31.340 31.460 -0.120 RESID 103 (R): H 8.400 8.400 8.440 -0.040 RESID 104 (E): N 123.840 123.840 120.631 3.209 RESID 104 (E): HA 4.296 4.296 4.380 -0.084 RESID 104 (E): C 175.314 175.314 175.541 -0.227 RESID 104 (E): CA 56.430 56.430 56.808 -0.378 RESID 104 (E): CB 30.560 30.560 29.971 0.589 RESID 104 (E): H 8.510 8.510 8.725 -0.215 N HA C CA CB H RESID 7 (K): 2.688 0.038 0.633 0.601 0.232 0.017 RESID 8 (K): 1.366 -0.281 0.230 0.772 -0.320 0.116 RESID 9 (Q): 2.833 -0.054 -0.506 -0.974 1.636 -0.154 RESID 10 (Q): 2.577 0.325 1.529 0.751 -0.218 0.174 RESID 11 (Y): 3.197 0.061 1.571 2.170 0.260 0.401 RESID 12 (V): -4.244 -0.350 0.158 0.373 -0.172 -0.845 RESID 13 (T): -1.310 -0.091 0.944 -0.467 0.106 -0.025 RESID 14 (I): -0.476 0.209 0.739 0.537 -0.318 0.398 RESID 15 (K): -1.539 0.089 0.522 -0.273 1.756 -0.136 RESID 16 (G): -2.496 ----- -1.263 0.525 ----- 0.183 RESID 17 (T): -1.612 0.102 ----- -1.536 1.893 -0.483 RESID 19 (N): ----- -0.275 -1.452 1.944 -1.510 ----- RESID 20 (G): 0.507 ----- -1.932 -0.089 ----- -0.930 RESID 21 (L): 1.860 0.178 1.931 -1.612 1.124 0.493 RESID 22 (T): -3.099 0.530 -0.742 0.438 1.268 0.079 RESID 23 (L): 3.407 -0.435 -0.664 -0.366 -0.512 0.731 RESID 24 (H): 1.828 -0.383 1.152 1.300 -3.162 -0.101 RESID 25 (L): -3.288 -0.257 2.014 -0.540 -4.403 0.252 RESID 26 (D): -2.341 -0.674 1.809 2.959 2.160 0.389 RESID 27 (D): -0.836 -0.295 2.849 0.795 -4.456 0.388 RESID 28 (A): -0.974 -0.673 0.639 2.502 0.571 0.119 RESID 29 (C): -0.993 0.833 0.384 -4.263 2.249 -1.499 RESID 30 (S): 4.624 0.127 ----- 0.181 -0.321 1.494 RESID 31 (F): ----- -0.572 -0.370 4.354 -1.093 ----- RESID 32 (D): -5.953 -0.558 2.316 3.770 0.054 -0.517 RESID 33 (E): -0.099 0.062 0.910 -0.149 0.478 -1.287 RESID 34 (L): 2.362 -0.499 -0.750 0.898 1.002 -0.509 RESID 35 (L): -2.506 -0.403 0.888 0.092 -1.111 0.380 RESID 36 (D): 0.481 -0.014 0.200 -0.667 0.763 -1.227 RESID 37 (G): -1.031 ----- 0.176 0.088 ----- 0.298 RESID 38 (L): 1.434 -0.245 -0.486 1.189 0.591 1.099 RESID 39 (Q): -1.408 0.031 0.095 -0.375 0.048 -0.347 RESID 40 (N): -2.300 0.054 -0.301 0.197 0.693 -0.584 RESID 41 (M): -0.617 0.145 -1.045 0.363 0.164 0.597 RESID 42 (L): -2.894 0.289 -1.863 -1.798 0.128 -0.531 RESID 43 (S): -1.243 0.218 -0.522 -2.562 0.331 -0.533 RESID 44 (I): 2.993 -0.080 0.811 0.676 0.218 0.242 RESID 45 (E): -0.953 -0.172 -0.025 4.961 -2.158 0.247 RESID 46 (Q): -0.872 -0.418 2.059 1.786 -0.913 0.076 RESID 47 (Y): -2.849 -0.402 1.201 2.514 0.865 -0.082 RESID 48 (T): -8.590 0.180 2.825 -0.809 0.277 -0.490 RESID 49 (D): -3.914 -0.038 -0.121 0.490 -2.406 -0.302 RESID 50 (G): 1.198 ----- 0.008 -0.819 ----- 0.293 RESID 51 (K): -0.150 -0.309 1.569 1.222 -1.028 0.032 RESID 52 (G): -1.604 ----- 0.428 0.606 ----- 1.139 RESID 53 (Q): -0.937 0.315 -0.503 -1.150 1.305 -0.542 RESID 54 (K): -7.709 -0.101 1.196 0.098 0.797 -0.390 RESID 55 (I): -4.959 -0.645 -0.225 -0.171 1.568 -0.190 RESID 56 (S): -2.517 -0.725 0.564 1.230 0.761 -0.767 RESID 57 (V): -4.054 0.673 0.460 -1.036 2.669 0.093 RESID 58 (H): 1.635 -0.067 -0.495 0.516 1.872 0.892 RESID 59 (V): 4.773 -0.040 -1.036 1.464 2.903 0.203 RESID 60 (K): 0.995 0.497 0.237 -1.168 2.389 0.830 RESID 61 (L): 0.592 -0.257 0.744 -0.569 1.507 0.995 RESID 62 (G): 3.325 ----- 0.734 0.621 ----- 0.950 RESID 63 (N): 4.988 0.135 -1.079 -0.245 1.141 1.504 RESID 64 (R): 0.842 0.077 -2.498 -0.129 3.653 -0.058 RESID 65 (F): 8.918 0.420 2.873 -1.480 2.562 0.994 RESID 66 (L): 0.182 -0.211 0.872 -1.172 -0.084 0.028 RESID 67 (Y): -6.136 0.260 1.405 -0.290 1.964 -1.121 RESID 68 (K): -0.752 0.097 0.714 1.070 0.134 1.196 RESID 69 (E): -2.688 0.125 0.631 0.651 0.182 0.827 RESID 70 (Q): -0.737 -0.141 -0.544 -0.741 0.892 -0.898 RESID 71 (E): 0.371 -0.320 0.378 1.020 0.076 0.407 RESID 72 (E): -0.696 0.092 -0.343 -0.071 -0.259 -0.019 RESID 73 (Q): 1.333 -0.090 0.933 0.872 0.944 -0.610 RESID 74 (L): 4.112 -0.561 -1.011 1.561 1.035 0.815 RESID 75 (T): -4.075 -0.348 0.140 0.066 0.316 0.386 RESID 76 (E): -0.574 0.084 0.423 -0.496 0.221 0.058 RESID 77 (L): 1.927 -0.168 1.306 0.592 0.549 0.039 RESID 78 (I): 2.471 -0.513 -1.288 2.949 -0.558 0.026 RESID 79 (A): -6.167 0.132 -0.851 -1.654 0.481 -0.412 RESID 80 (S): -0.455 -0.065 -0.329 0.172 -0.437 -0.358 RESID 81 (K): 4.844 -0.141 1.373 -1.482 -2.347 -0.091 RESID 82 (K): -0.301 0.289 0.825 2.461 1.811 0.322 RESID 83 (D): -3.761 0.179 -1.861 0.347 -0.578 0.441 RESID 84 (L): -0.759 1.037 -0.919 0.663 2.017 -0.015 RESID 85 (F): -3.242 0.142 -1.629 -1.073 4.396 0.057 RESID 86 (V): 1.323 -1.092 -0.634 2.964 -2.170 1.161 RESID 87 (H): 2.028 -0.520 1.513 2.737 1.060 -0.070 RESID 88 (S): -12.274 -0.771 -1.109 -0.420 0.254 -1.403 RESID 89 (I): -2.933 -0.385 1.357 1.312 -1.886 -0.683 RESID 90 (D): 1.186 -0.412 -0.994 0.728 0.967 0.323 RESID 91 (S): 4.339 -0.028 -0.279 -0.387 1.646 0.000 RESID 92 (E): 1.291 -0.317 0.194 1.025 0.180 -0.206 RESID 93 (V): 2.601 -0.151 ----- 1.579 -0.995 -0.029 RESID 96 (K): ----- -0.345 0.732 6.492 0.141 ----- RESID 97 (K): 0.421 -0.147 -0.074 1.034 0.134 0.292 RESID 98 (E): -6.060 -0.104 1.041 0.678 2.458 -0.553 RESID 99 (A): -1.855 -0.227 0.844 1.611 0.368 0.088 RESID 100 (Q): -4.244 -0.025 ----- 0.335 0.162 -0.064 RESID 101 (Q): -5.999 0.371 0.561 0.138 2.214 -0.678 RESID 102 (I): 0.480 -0.347 1.172 0.171 -0.475 0.072 RESID 103 (R): -2.299 -0.213 0.375 0.790 -0.120 -0.040 RESID 104 (E): 3.209 -0.084 -0.227 -0.378 0.589 -0.215 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 92 Average Difference: 0.596 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 100 Average Difference: 0.068 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 92 Average Difference: -0.270 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.616 ppm Count: 96 Average Difference: -0.494 +/- 1.546 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 90 Average Difference: -0.355 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 92 Average Difference: -0.029 +/- 0.620 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.364 -0.043 RESID 6 (T): C 174.339 174.339 174.379 -0.040 RESID 6 (T): CA 62.139 62.139 61.686 0.453 RESID 6 (T): CB 69.788 69.788 69.428 0.360 RESID 7 (K): N 124.350 124.350 120.635 3.715 RESID 7 (K): HA 4.265 4.265 4.245 0.020 RESID 7 (K): C 176.341 176.341 176.253 0.088 RESID 7 (K): CA 56.980 56.980 56.282 0.698 RESID 7 (K): CB 33.110 33.110 32.971 0.139 RESID 7 (K): H 8.320 8.320 8.333 -0.013 RESID 8 (K): N 123.170 123.170 121.048 2.122 RESID 8 (K): HA 4.253 4.253 4.560 -0.307 RESID 8 (K): C 176.083 176.083 176.203 -0.120 RESID 8 (K): CA 56.450 56.450 55.607 0.843 RESID 8 (K): CB 33.480 33.480 33.119 0.361 RESID 8 (K): H 8.340 8.340 8.153 0.187 RESID 9 (Q): N 123.010 123.010 120.056 2.954 RESID 9 (Q): HA 4.289 4.289 4.367 -0.077 RESID 9 (Q): C 174.914 174.914 175.404 -0.490 RESID 9 (Q): CA 56.520 56.520 56.921 -0.401 RESID 9 (Q): CB 30.790 30.790 29.404 1.386 RESID 9 (Q): H 8.440 8.440 8.614 -0.174 RESID 10 (Q): N 121.180 121.180 118.420 2.760 RESID 10 (Q): HA 4.769 4.769 4.753 0.016 RESID 10 (Q): C 175.865 175.865 174.718 1.147 RESID 10 (Q): CA 55.580 55.580 54.865 0.715 RESID 10 (Q): CB 29.630 29.630 30.880 -1.250 RESID 10 (Q): H 8.170 8.170 7.995 0.175 RESID 11 (Y): N 120.110 120.110 121.586 -1.476 RESID 11 (Y): HA 4.769 4.769 4.640 0.129 RESID 11 (Y): C 174.319 174.319 173.738 0.581 RESID 11 (Y): CA 58.490 58.490 56.852 1.638 RESID 11 (Y): CB 39.350 39.350 42.181 -2.832 RESID 11 (Y): H 8.470 8.470 8.437 0.033 RESID 12 (V): N 117.030 117.030 122.573 -5.543 RESID 12 (V): HA 4.793 4.793 5.194 -0.401 RESID 12 (V): C 174.636 174.636 173.993 0.643 RESID 12 (V): CA 60.730 60.730 61.326 -0.596 RESID 12 (V): CB 34.790 34.790 35.033 -0.243 RESID 12 (V): H 7.590 7.590 8.106 -0.516 RESID 13 (T): N 121.770 121.770 123.224 -1.454 RESID 13 (T): HA 4.615 4.615 4.649 -0.034 RESID 13 (T): C 173.030 173.030 172.100 0.930 RESID 13 (T): CA 61.540 61.540 62.014 -0.474 RESID 13 (T): CB 71.050 71.050 70.753 0.297 RESID 13 (T): H 8.620 8.620 8.677 -0.057 RESID 14 (I): N 126.190 126.190 126.875 -0.685 RESID 14 (I): HA 4.781 4.781 4.526 0.255 RESID 14 (I): C 175.112 175.112 174.330 0.782 RESID 14 (I): CA 61.120 61.120 60.601 0.519 RESID 14 (I): CB 40.340 40.340 39.566 0.774 RESID 14 (I): H 8.890 8.890 8.552 0.338 RESID 15 (K): N 127.020 127.020 127.931 -0.911 RESID 15 (K): HA 4.734 4.734 4.601 0.133 RESID 15 (K): C 175.409 175.409 175.805 -0.396 RESID 15 (K): CA 54.740 54.740 55.595 -0.855 RESID 15 (K): CB 35.430 35.430 33.163 2.268 RESID 15 (K): H 8.850 8.850 9.018 -0.168 RESID 16 (G): N 112.120 112.120 113.303 -1.183 RESID 16 (G): C 172.566 172.566 174.201 -1.635 RESID 16 (G): CA 45.560 45.560 45.401 0.159 RESID 16 (G): H 8.870 8.870 8.543 0.327 RESID 17 (T): N 114.520 114.520 114.339 0.181 RESID 17 (T): HA 4.753 4.753 4.319 0.434 RESID 17 (T): CA 60.360 60.360 63.080 -2.720 RESID 17 (T): CB 72.040 72.040 69.384 2.656 RESID 17 (T): H 8.380 8.380 7.806 0.574 RESID 19 (N): HA 4.778 4.778 5.316 -0.538 RESID 19 (N): C 174.616 174.616 176.437 -1.821 RESID 19 (N): CA 53.700 53.700 51.803 1.897 RESID 19 (N): CB 39.018 39.018 41.297 -2.279 RESID 20 (G): N 108.600 108.600 108.557 0.043 RESID 20 (G): C 172.297 172.297 174.077 -1.780 RESID 20 (G): CA 46.310 46.310 46.581 -0.271 RESID 20 (G): H 7.590 7.590 8.667 -1.077 RESID 21 (L): N 123.210 123.210 121.410 1.800 RESID 21 (L): HA 5.015 5.015 4.987 0.028 RESID 21 (L): C 176.202 176.202 174.501 1.701 RESID 21 (L): CA 54.090 54.090 55.494 -1.404 RESID 21 (L): CB 45.940 45.940 43.939 2.001 RESID 21 (L): H 8.760 8.760 8.018 0.742 RESID 22 (T): N 120.430 120.430 124.203 -3.773 RESID 22 (T): HA 5.191 5.191 4.866 0.325 RESID 22 (T): C 172.852 172.852 173.158 -0.306 RESID 22 (T): CA 61.850 61.850 61.572 0.278 RESID 22 (T): CB 69.800 69.800 69.114 0.686 RESID 22 (T): H 9.150 9.150 8.970 0.180 RESID 23 (L): N 127.110 127.110 124.134 2.976 RESID 23 (L): HA 4.910 4.910 5.550 -0.640 RESID 23 (L): C 174.200 174.200 174.725 -0.525 RESID 23 (L): CA 52.770 52.770 53.013 -0.243 RESID 23 (L): CB 44.220 44.220 45.014 -0.794 RESID 23 (L): H 8.870 8.870 8.118 0.752 RESID 24 (H): N 124.600 124.600 122.956 1.644 RESID 24 (H): HA 4.875 4.875 5.697 -0.822 RESID 24 (H): C 174.033 174.033 173.058 0.975 RESID 24 (H): CA 56.000 56.000 53.990 2.010 RESID 24 (H): CB 30.400 30.400 34.050 -3.650 RESID 24 (H): H 9.160 9.160 9.231 -0.071 RESID 25 (L): N 125.950 125.950 128.590 -2.640 RESID 25 (L): HA 4.382 4.382 5.069 -0.687 RESID 25 (L): C 175.806 175.806 174.028 1.778 RESID 25 (L): CA 53.250 53.250 53.718 -0.468 RESID 25 (L): CB 41.030 41.030 46.434 -5.404 RESID 25 (L): H 8.420 8.420 8.421 -0.001 RESID 26 (D): N 126.170 126.170 126.185 -0.015 RESID 26 (D): HA 4.344 4.344 5.119 -0.775 RESID 26 (D): C 176.302 176.302 174.245 2.057 RESID 26 (D): CA 56.480 56.480 53.983 2.497 RESID 26 (D): CB 43.880 43.880 41.609 2.271 RESID 26 (D): H 8.630 8.630 8.866 -0.236 RESID 27 (D): N 122.430 122.430 120.285 2.145 RESID 27 (D): HA 4.540 4.540 4.896 -0.356 RESID 27 (D): C 176.381 176.381 174.709 1.672 RESID 27 (D): CA 54.060 54.060 53.282 0.778 RESID 27 (D): CB 40.820 40.820 43.691 -2.871 RESID 27 (D): H 8.150 8.150 7.870 0.280 RESID 28 (A): N 123.520 123.520 125.975 -2.455 RESID 28 (A): HA 4.600 4.600 4.749 -0.149 RESID 28 (A): C 178.324 178.324 177.841 0.483 RESID 28 (A): CA 52.860 52.860 50.957 1.903 RESID 28 (A): CB 20.790 20.790 20.012 0.778 RESID 28 (A): H 8.480 8.480 8.571 -0.091 RESID 29 (C): N 115.580 115.580 118.323 -2.743 RESID 29 (C): HA 4.680 4.680 4.054 0.626 RESID 29 (C): C 174.696 174.696 174.283 0.413 RESID 29 (C): CA 56.060 56.060 59.602 -3.542 RESID 29 (C): CB 29.050 29.050 25.635 3.415 RESID 29 (C): H 7.510 7.510 8.920 -1.410 RESID 30 (S): N 119.090 119.090 114.370 4.720 RESID 30 (S): HA 4.500 4.500 4.756 -0.256 RESID 30 (S): CA 58.370 58.370 57.114 1.256 RESID 30 (S): CB 64.170 64.170 65.410 -1.240 RESID 30 (S): H 9.170 9.170 7.787 1.383 RESID 31 (F): HA 4.041 4.041 4.550 -0.509 RESID 31 (F): C 176.440 176.440 175.779 0.661 RESID 31 (F): CA 62.491 62.491 57.716 4.775 RESID 31 (F): CB 39.018 39.018 40.048 -1.030 RESID 32 (D): N 116.020 116.020 124.458 -8.438 RESID 32 (D): HA 4.139 4.139 4.643 -0.504 RESID 32 (D): C 178.978 178.978 176.783 2.195 RESID 32 (D): CA 57.670 57.670 52.863 4.807 RESID 32 (D): CB 40.290 40.290 39.891 0.399 RESID 32 (D): H 8.370 8.370 8.768 -0.398 RESID 33 (E): N 120.170 120.170 120.604 -0.434 RESID 33 (E): HA 4.149 4.149 4.067 0.082 RESID 33 (E): C 179.256 179.256 178.474 0.782 RESID 33 (E): CA 58.810 58.810 59.057 -0.247 RESID 33 (E): CB 29.510 29.510 28.938 0.572 RESID 33 (E): H 7.560 7.560 8.914 -1.354 RESID 34 (L): N 121.930 121.930 119.228 2.702 RESID 34 (L): HA 3.755 3.755 4.179 -0.424 RESID 34 (L): C 178.205 178.205 179.149 -0.944 RESID 34 (L): CA 57.910 57.910 56.731 1.179 RESID 34 (L): CB 41.980 41.980 41.915 0.065 RESID 34 (L): H 7.730 7.730 8.111 -0.381 RESID 35 (L): N 118.190 118.190 120.938 -2.748 RESID 35 (L): HA 3.575 3.575 4.087 -0.512 RESID 35 (L): C 179.295 179.295 178.220 1.075 RESID 35 (L): CA 57.990 57.990 57.718 0.272 RESID 35 (L): CB 40.900 40.900 42.009 -1.109 RESID 35 (L): H 7.880 7.880 7.650 0.230 RESID 36 (D): N 118.760 118.760 119.218 -0.458 RESID 36 (D): HA 4.308 4.308 4.339 -0.031 RESID 36 (D): C 178.819 178.819 178.647 0.172 RESID 36 (D): CA 57.570 57.570 58.239 -0.669 RESID 36 (D): CB 41.500 41.500 40.617 0.883 RESID 36 (D): H 7.580 7.580 8.836 -1.256 RESID 37 (G): N 107.520 107.520 108.219 -0.699 RESID 37 (G): C 176.678 176.678 176.516 0.162 RESID 37 (G): CA 47.340 47.340 47.288 0.052 RESID 37 (G): H 8.210 8.210 8.136 0.074 RESID 38 (L): N 123.680 123.680 122.761 0.919 RESID 38 (L): HA 4.007 4.007 4.143 -0.136 RESID 38 (L): C 177.769 177.769 178.878 -1.109 RESID 38 (L): CA 57.970 57.970 57.082 0.888 RESID 38 (L): CB 42.250 42.250 40.720 1.530 RESID 38 (L): H 8.800 8.800 7.544 1.256 RESID 39 (Q): N 118.840 118.840 120.156 -1.316 RESID 39 (Q): HA 3.887 3.887 3.897 -0.010 RESID 39 (Q): C 178.443 178.443 178.371 0.072 RESID 39 (Q): CA 59.450 59.450 59.560 -0.110 RESID 39 (Q): CB 28.400 28.400 28.505 -0.105 RESID 39 (Q): H 8.460 8.460 8.609 -0.149 RESID 40 (N): N 116.110 116.110 118.408 -2.298 RESID 40 (N): HA 4.488 4.488 4.478 0.010 RESID 40 (N): C 177.491 177.491 177.662 -0.171 RESID 40 (N): CA 56.330 56.330 56.274 0.056 RESID 40 (N): CB 39.230 39.230 38.726 0.504 RESID 40 (N): H 7.810 7.810 8.454 -0.644 RESID 41 (M): N 119.840 119.840 120.465 -0.625 RESID 41 (M): HA 4.344 4.344 4.133 0.211 RESID 41 (M): C 177.551 177.551 178.300 -0.749 RESID 41 (M): CA 58.140 58.140 59.335 -1.195 RESID 41 (M): CB 32.600 32.600 32.840 -0.240 RESID 41 (M): H 8.060 8.060 8.100 -0.040 RESID 42 (L): N 116.680 116.680 118.722 -2.042 RESID 42 (L): HA 4.236 4.236 3.923 0.313 RESID 42 (L): C 177.055 177.055 179.205 -2.150 RESID 42 (L): CA 55.850 55.850 57.874 -2.024 RESID 42 (L): CB 41.490 41.490 41.549 -0.059 RESID 42 (L): H 8.280 8.280 8.541 -0.261 RESID 43 (S): N 113.420 113.420 113.589 -0.169 RESID 43 (S): HA 4.452 4.452 4.157 0.295 RESID 43 (S): C 174.755 174.755 175.530 -0.775 RESID 43 (S): CA 59.340 59.340 61.772 -2.432 RESID 43 (S): CB 63.580 63.580 63.328 0.252 RESID 43 (S): H 7.650 7.650 8.041 -0.391 RESID 44 (I): N 120.390 120.390 117.418 2.972 RESID 44 (I): HA 4.188 4.188 4.147 0.041 RESID 44 (I): C 176.440 176.440 176.374 0.066 RESID 44 (I): CA 61.500 61.500 62.132 -0.632 RESID 44 (I): CB 38.640 38.640 38.566 0.074 RESID 44 (I): H 7.590 7.590 7.390 0.200 RESID 45 (E): N 118.850 118.850 120.008 -1.158 RESID 45 (E): HA 4.272 4.272 4.168 0.104 RESID 45 (E): C 176.698 176.698 176.878 -0.180 RESID 45 (E): CA 61.950 61.950 58.383 3.567 RESID 45 (E): CB 29.840 29.840 30.726 -0.885 RESID 45 (E): H 8.200 8.200 7.953 0.247 RESID 46 (Q): N 118.260 118.260 118.257 0.003 RESID 46 (Q): HA 4.212 4.212 4.417 -0.205 RESID 46 (Q): C 176.361 176.361 173.882 2.479 RESID 46 (Q): CA 56.770 56.770 55.711 1.059 RESID 46 (Q): CB 28.920 28.920 30.281 -1.361 RESID 46 (Q): H 8.270 8.270 7.944 0.326 RESID 47 (Y): N 117.690 117.690 118.618 -0.928 RESID 47 (Y): HA 4.701 4.701 5.055 -0.354 RESID 47 (Y): C 175.588 175.588 174.716 0.872 RESID 47 (Y): CA 58.290 58.290 56.590 1.700 RESID 47 (Y): CB 39.250 39.250 38.935 0.315 RESID 47 (Y): H 7.980 7.980 7.942 0.038 RESID 48 (T): N 108.930 108.930 117.597 -8.667 RESID 48 (T): HA 4.464 4.464 4.191 0.273 RESID 48 (T): C 176.381 176.381 174.118 2.263 RESID 48 (T): CA 61.150 61.150 62.185 -1.035 RESID 48 (T): CB 70.190 70.190 68.036 2.154 RESID 48 (T): H 7.570 7.570 7.475 0.095 RESID 49 (D): N 121.350 121.350 124.272 -2.922 RESID 49 (D): HA 4.752 4.752 4.556 0.196 RESID 49 (D): C 177.015 177.015 177.443 -0.428 RESID 49 (D): CA 53.710 53.710 56.789 -3.079 RESID 49 (D): CB 41.200 41.200 41.712 -0.512 RESID 49 (D): H 8.100 8.100 8.006 0.094 RESID 50 (G): N 112.360 112.360 106.745 5.615 RESID 50 (G): C 175.449 175.449 175.384 0.065 RESID 50 (G): CA 46.000 46.000 45.951 0.049 RESID 50 (G): H 9.080 9.080 7.975 1.105 RESID 51 (K): N 119.510 119.510 121.497 -1.987 RESID 51 (K): HA 4.200 4.200 4.539 -0.339 RESID 51 (K): C 177.214 177.214 176.720 0.494 RESID 51 (K): CA 56.540 56.540 56.581 -0.042 RESID 51 (K): CB 31.420 31.420 34.594 -3.174 RESID 51 (K): H 8.590 8.590 8.853 -0.263 RESID 52 (G): N 108.180 108.180 109.295 -1.115 RESID 52 (G): C 174.279 174.279 172.813 1.466 RESID 52 (G): CA 45.450 45.450 45.947 -0.497 RESID 52 (G): H 8.670 8.670 8.755 -0.085 RESID 53 (Q): N 120.010 120.010 120.541 -0.531 RESID 53 (Q): HA 4.440 4.440 4.238 0.202 RESID 53 (Q): C 175.001 175.001 174.882 0.119 RESID 53 (Q): CA 54.580 54.580 55.652 -1.072 RESID 53 (Q): CB 30.330 30.330 28.806 1.524 RESID 53 (Q): H 7.860 7.860 8.166 -0.306 RESID 54 (K): N 120.420 120.420 127.448 -7.028 RESID 54 (K): HA 4.704 4.704 4.897 -0.193 RESID 54 (K): C 176.753 176.753 175.532 1.221 RESID 54 (K): CA 55.830 55.830 55.611 0.219 RESID 54 (K): CB 33.850 33.850 33.393 0.457 RESID 54 (K): H 8.250 8.250 8.592 -0.342 RESID 55 (I): N 125.360 125.360 130.379 -5.019 RESID 55 (I): HA 4.169 4.169 4.782 -0.613 RESID 55 (I): C 174.405 174.405 174.950 -0.545 RESID 55 (I): CA 60.350 60.350 59.934 0.416 RESID 55 (I): CB 39.690 39.690 38.045 1.645 RESID 55 (I): H 9.050 9.050 9.017 0.033 RESID 56 (S): N 121.850 121.850 121.660 0.190 RESID 56 (S): HA 4.480 4.480 4.847 -0.367 RESID 56 (S): C 174.105 174.105 173.841 0.264 RESID 56 (S): CA 57.410 57.410 56.674 0.736 RESID 56 (S): CB 64.080 64.080 62.942 1.138 RESID 56 (S): H 8.330 8.330 8.247 0.083 RESID 57 (V): N 123.190 123.190 127.276 -4.086 RESID 57 (V): HA 4.861 4.861 4.019 0.842 RESID 57 (V): C 174.869 174.869 175.155 -0.286 RESID 57 (V): CA 61.130 61.130 62.724 -1.594 RESID 57 (V): CB 33.600 33.600 31.119 2.481 RESID 57 (V): H 8.680 8.680 8.632 0.048 RESID 58 (H): N 129.590 129.590 127.834 1.756 RESID 58 (H): HA 5.076 5.076 5.127 -0.051 RESID 58 (H): C 174.351 174.351 174.720 -0.369 RESID 58 (H): CA 54.420 54.420 53.809 0.611 RESID 58 (H): CB 31.720 31.720 30.043 1.677 RESID 58 (H): H 9.050 9.050 8.630 0.420 RESID 59 (V): N 125.260 125.260 121.066 4.194 RESID 59 (V): HA 4.408 4.408 4.497 -0.089 RESID 59 (V): C 174.460 174.460 175.082 -0.622 RESID 59 (V): CA 62.370 62.370 60.827 1.543 RESID 59 (V): CB 32.760 32.760 31.524 1.236 RESID 59 (V): H 8.800 8.800 8.557 0.243 RESID 60 (K): N 128.520 128.520 128.250 0.270 RESID 60 (K): HA 4.909 4.909 4.586 0.323 RESID 60 (K): C 175.825 175.825 175.918 -0.093 RESID 60 (K): CA 54.450 54.450 54.203 0.247 RESID 60 (K): CB 32.490 32.490 30.918 1.573 RESID 60 (K): H 9.040 9.040 8.526 0.514 RESID 61 (L): N 121.430 121.430 121.727 -0.297 RESID 61 (L): HA 4.527 4.527 4.621 -0.094 RESID 61 (L): C 178.910 178.910 177.955 0.955 RESID 61 (L): CA 54.410 54.410 54.983 -0.573 RESID 61 (L): CB 44.330 44.330 42.291 2.039 RESID 61 (L): H 8.700 8.700 7.728 0.972 RESID 62 (G): N 110.520 110.520 107.487 3.033 RESID 62 (G): C 175.350 175.350 174.218 1.132 RESID 62 (G): CA 46.710 46.710 46.319 0.391 RESID 62 (G): H 9.060 9.060 7.971 1.089 RESID 63 (N): N 127.090 127.090 121.143 5.947 RESID 63 (N): HA 4.778 4.778 4.615 0.163 RESID 63 (N): C 174.214 174.214 175.919 -1.705 RESID 63 (N): CA 52.910 52.910 53.257 -0.347 RESID 63 (N): CB 38.100 38.100 37.523 0.577 RESID 63 (N): H 10.390 10.390 8.651 1.739 RESID 64 (R): N 121.850 121.850 120.900 0.950 RESID 64 (R): HA 4.265 4.265 4.102 0.163 RESID 64 (R): C 174.214 174.214 176.571 -2.357 RESID 64 (R): CA 56.330 56.330 57.211 -0.880 RESID 64 (R): CB 33.860 33.860 30.143 3.717 RESID 64 (R): H 7.520 7.520 7.522 -0.002 RESID 65 (F): N 127.760 127.760 117.773 9.987 RESID 65 (F): HA 4.503 4.503 4.155 0.348 RESID 65 (F): C 176.508 176.508 174.132 2.376 RESID 65 (F): CA 56.760 56.760 58.163 -1.403 RESID 65 (F): CB 40.430 40.430 38.080 2.350 RESID 65 (F): H 8.580 8.580 7.732 0.848 RESID 66 (L): N 125.260 125.260 127.550 -2.290 RESID 66 (L): HA 4.288 4.288 4.326 -0.038 RESID 66 (L): C 176.508 176.508 176.247 0.261 RESID 66 (L): CA 53.080 53.080 52.469 0.611 RESID 66 (L): CB 43.170 43.170 43.937 -0.767 RESID 66 (L): H 8.040 8.040 7.531 0.509 RESID 67 (Y): N 120.480 120.480 123.222 -2.742 RESID 67 (Y): HA 4.515 4.515 4.308 0.207 RESID 67 (Y): C 177.791 177.791 176.690 1.101 RESID 67 (Y): CA 58.120 58.120 57.602 0.518 RESID 67 (Y): CB 39.320 39.320 35.997 3.323 RESID 67 (Y): H 7.880 7.880 8.659 -0.779 RESID 68 (K): N 125.020 125.020 121.911 3.109 RESID 68 (K): HA 4.034 4.034 3.864 0.170 RESID 68 (K): C 178.364 178.364 178.236 0.128 RESID 68 (K): CA 60.130 60.130 59.874 0.256 RESID 68 (K): CB 32.150 32.150 32.351 -0.201 RESID 68 (K): H 9.120 9.120 7.993 1.127 RESID 69 (E): N 116.430 116.430 118.251 -1.821 RESID 69 (E): HA 4.133 4.133 4.084 0.049 RESID 69 (E): C 179.538 179.538 179.315 0.223 RESID 69 (E): CA 60.030 60.030 59.620 0.410 RESID 69 (E): CB 28.560 28.560 28.678 -0.118 RESID 69 (E): H 9.460 9.460 8.527 0.933 RESID 70 (Q): N 117.670 117.670 118.613 -0.943 RESID 70 (Q): HA 4.120 4.120 4.108 0.012 RESID 70 (Q): C 177.955 177.955 178.838 -0.883 RESID 70 (Q): CA 57.950 57.950 58.598 -0.648 RESID 70 (Q): CB 29.290 29.290 28.585 0.705 RESID 70 (Q): H 7.000 7.000 8.281 -1.281 RESID 71 (E): N 120.850 120.850 119.935 0.915 RESID 71 (E): HA 3.668 3.668 4.086 -0.418 RESID 71 (E): C 179.429 179.429 178.884 0.545 RESID 71 (E): CA 60.620 60.620 59.116 1.504 RESID 71 (E): CB 29.660 29.660 29.290 0.370 RESID 71 (E): H 8.080 8.080 7.753 0.327 RESID 72 (E): N 119.670 119.670 121.011 -1.341 RESID 72 (E): HA 4.038 4.038 3.914 0.124 RESID 72 (E): C 178.446 178.446 178.616 -0.170 RESID 72 (E): CA 59.690 59.690 59.722 -0.032 RESID 72 (E): CB 29.350 29.350 29.679 -0.329 RESID 72 (E): H 8.390 8.390 8.412 -0.022 RESID 73 (Q): N 119.030 119.030 117.484 1.546 RESID 73 (Q): HA 4.110 4.110 4.039 0.071 RESID 73 (Q): C 179.320 179.320 177.868 1.452 RESID 73 (Q): CA 59.470 59.470 58.445 1.025 RESID 73 (Q): CB 29.480 29.480 28.069 1.411 RESID 73 (Q): H 7.730 7.730 8.373 -0.643 RESID 74 (L): N 119.760 119.760 111.788 7.972 RESID 74 (L): HA 3.918 3.918 4.535 -0.617 RESID 74 (L): C 177.818 177.818 178.134 -0.316 RESID 74 (L): CA 58.720 58.720 56.669 2.051 RESID 74 (L): CB 42.890 42.890 41.568 1.322 RESID 74 (L): H 8.290 8.290 7.395 0.895 RESID 75 (T): N 113.520 113.520 116.159 -2.639 RESID 75 (T): HA 3.680 3.680 4.164 -0.484 RESID 75 (T): C 176.480 176.480 175.993 0.487 RESID 75 (T): CA 66.990 66.990 66.352 0.638 RESID 75 (T): CB 68.640 68.640 68.402 0.238 RESID 75 (T): H 8.450 8.450 7.334 1.116 RESID 76 (E): N 121.340 121.340 121.860 -0.520 RESID 76 (E): HA 4.014 4.014 4.040 -0.026 RESID 76 (E): C 178.965 178.965 178.342 0.623 RESID 76 (E): CA 59.190 59.190 59.283 -0.093 RESID 76 (E): CB 29.590 29.590 28.905 0.685 RESID 76 (E): H 8.330 8.330 8.182 0.148 RESID 77 (L): N 120.170 120.170 118.041 2.129 RESID 77 (L): HA 3.955 3.955 4.078 -0.123 RESID 77 (L): C 180.057 180.057 178.592 1.465 RESID 77 (L): CA 58.510 58.510 57.877 0.633 RESID 77 (L): CB 42.716 42.716 41.840 0.876 RESID 77 (L): H 7.560 7.560 7.396 0.164 RESID 78 (I): N 119.930 119.930 116.510 3.420 RESID 78 (I): HA 3.429 3.429 3.858 -0.429 RESID 78 (I): C 176.043 176.043 177.620 -1.577 RESID 78 (I): CA 65.740 65.740 62.782 2.958 RESID 78 (I): CB 37.960 37.960 38.279 -0.319 RESID 78 (I): H 7.740 7.740 7.397 0.343 RESID 79 (A): N 116.940 116.940 123.259 -6.319 RESID 79 (A): HA 4.229 4.229 4.032 0.197 RESID 79 (A): C 178.719 178.719 179.817 -1.098 RESID 79 (A): CA 53.390 53.390 55.031 -1.641 RESID 79 (A): CB 18.500 18.500 17.809 0.691 RESID 79 (A): H 8.210 8.210 8.178 0.032 RESID 80 (S): N 113.260 113.260 114.724 -1.464 RESID 80 (S): HA 4.253 4.253 4.245 0.008 RESID 80 (S): C 174.869 174.869 175.013 -0.144 RESID 80 (S): CA 60.550 60.550 60.686 -0.136 RESID 80 (S): CB 63.130 63.130 63.496 -0.366 RESID 80 (S): H 7.600 7.600 7.902 -0.302 RESID 81 (K): N 123.510 123.510 116.332 7.178 RESID 81 (K): HA 4.527 4.527 4.554 -0.027 RESID 81 (K): C 176.289 176.289 174.908 1.381 RESID 81 (K): CA 54.000 54.000 55.396 -1.396 RESID 81 (K): CB 30.440 30.440 32.025 -1.585 RESID 81 (K): H 7.690 7.690 7.608 0.082 RESID 82 (K): N 120.760 120.760 121.859 -1.099 RESID 82 (K): HA 4.539 4.539 4.230 0.309 RESID 82 (K): C 176.835 176.835 176.012 0.823 RESID 82 (K): CA 59.090 59.090 56.610 2.480 RESID 82 (K): CB 32.330 32.330 30.679 1.651 RESID 82 (K): H 8.190 8.190 7.798 0.392 RESID 83 (D): N 117.280 117.280 122.787 -5.507 RESID 83 (D): HA 4.659 4.659 4.481 0.178 RESID 83 (D): C 174.460 174.460 176.235 -1.775 RESID 83 (D): CA 55.390 55.390 54.999 0.391 RESID 83 (D): CB 40.680 40.680 41.271 -0.591 RESID 83 (D): H 8.670 8.670 8.121 0.549 RESID 84 (L): N 117.780 117.780 118.967 -1.187 RESID 84 (L): HA 5.100 5.100 4.088 1.012 RESID 84 (L): C 176.753 176.753 177.605 -0.852 RESID 84 (L): CA 54.560 54.560 54.015 0.545 RESID 84 (L): CB 43.690 43.690 41.717 1.973 RESID 84 (L): H 7.640 7.640 7.587 0.053 RESID 85 (F): N 117.610 117.610 120.795 -3.185 RESID 85 (F): HA 4.754 4.754 4.575 0.179 RESID 85 (F): C 173.204 173.204 174.898 -1.694 RESID 85 (F): CA 56.400 56.400 57.450 -1.050 RESID 85 (F): CB 42.000 42.000 37.182 4.818 RESID 85 (F): H 8.280 8.280 8.229 0.051 RESID 86 (V): N 123.600 123.600 121.712 1.888 RESID 86 (V): HA 3.882 3.882 4.542 -0.660 RESID 86 (V): C 174.651 174.651 174.918 -0.267 RESID 86 (V): CA 63.640 63.640 61.300 2.340 RESID 86 (V): CB 31.440 31.440 33.535 -2.095 RESID 86 (V): H 8.880 8.880 7.837 1.043 RESID 87 (H): N 130.690 130.690 126.391 4.299 RESID 87 (H): HA 4.420 4.420 4.790 -0.370 RESID 87 (H): C 175.497 175.497 173.563 1.934 RESID 87 (H): CA 58.090 58.090 55.593 2.497 RESID 87 (H): CB 32.870 32.870 31.625 1.245 RESID 87 (H): H 9.320 9.320 8.896 0.424 RESID 88 (S): N 109.280 109.280 119.521 -10.241 RESID 88 (S): HA 4.503 4.503 5.137 -0.634 RESID 88 (S): C 172.248 172.248 173.654 -1.406 RESID 88 (S): CA 57.560 57.560 57.813 -0.253 RESID 88 (S): CB 64.890 64.890 64.266 0.624 RESID 88 (S): H 7.370 7.370 8.488 -1.118 RESID 89 (I): N 122.260 122.260 126.402 -4.142 RESID 89 (I): HA 4.265 4.265 4.609 -0.344 RESID 89 (I): C 174.569 174.569 173.279 1.290 RESID 89 (I): CA 61.110 61.110 59.483 1.627 RESID 89 (I): CB 39.960 39.960 41.056 -1.096 RESID 89 (I): H 8.400 8.400 8.937 -0.537 RESID 90 (D): N 126.690 126.690 126.052 0.638 RESID 90 (D): HA 5.064 5.064 5.288 -0.224 RESID 90 (D): C 174.469 174.469 175.316 -0.847 RESID 90 (D): CA 53.600 53.600 52.708 0.892 RESID 90 (D): CB 44.230 44.230 42.868 1.362 RESID 90 (D): H 8.800 8.800 8.730 0.070 RESID 91 (S): N 116.760 116.760 114.480 2.280 RESID 91 (S): HA 4.781 4.781 4.603 0.178 RESID 91 (S): C 173.164 173.164 173.876 -0.712 RESID 91 (S): CA 57.430 57.430 57.478 -0.048 RESID 91 (S): CB 65.250 65.250 63.551 1.699 RESID 91 (S): H 8.500 8.500 8.366 0.134 RESID 92 (E): N 123.420 123.420 123.970 -0.550 RESID 92 (E): HA 4.355 4.355 4.338 0.017 RESID 92 (E): C 176.419 176.419 175.720 0.699 RESID 92 (E): CA 56.250 56.250 55.935 0.315 RESID 92 (E): CB 30.730 30.730 28.371 2.359 RESID 92 (E): H 8.620 8.620 8.246 0.374 RESID 93 (V): N 122.090 122.090 124.019 -1.929 RESID 93 (V): HA 4.105 4.105 3.902 0.203 RESID 93 (V): CA 62.240 62.240 63.871 -1.631 RESID 93 (V): CB 32.860 32.860 32.586 0.274 RESID 93 (V): H 8.220 8.220 8.190 0.030 RESID 96 (K): HA 4.079 4.079 4.498 -0.419 RESID 96 (K): C 176.053 176.053 176.161 -0.108 RESID 96 (K): CA 62.497 62.497 55.130 7.367 RESID 96 (K): CB 32.776 32.776 33.382 -0.606 RESID 97 (K): N 126.170 126.170 121.387 4.783 RESID 97 (K): HA 4.300 4.300 4.389 -0.089 RESID 97 (K): C 176.665 176.665 177.534 -0.869 RESID 97 (K): CA 56.730 56.730 56.582 0.148 RESID 97 (K): CB 33.020 33.020 33.402 -0.382 RESID 97 (K): H 8.500 8.500 8.427 0.073 RESID 98 (E): N 122.020 122.020 125.787 -3.767 RESID 98 (E): HA 4.226 4.226 4.431 -0.205 RESID 98 (E): C 176.382 176.382 176.103 0.279 RESID 98 (E): CA 56.890 56.890 55.438 1.452 RESID 98 (E): CB 30.410 30.410 27.175 3.235 RESID 98 (E): H 8.470 8.470 8.927 -0.457 RESID 99 (A): N 124.770 124.770 124.507 0.263 RESID 99 (A): HA 4.281 4.281 4.349 -0.068 RESID 99 (A): C 177.723 177.723 176.477 1.246 RESID 99 (A): CA 52.880 52.880 51.783 1.097 RESID 99 (A): CB 19.320 19.320 17.782 1.538 RESID 99 (A): H 8.310 8.310 7.933 0.377 RESID 100 (Q): N 119.190 119.190 120.667 -1.477 RESID 100 (Q): HA 4.266 4.266 4.505 -0.239 RESID 100 (Q): CA 56.000 56.000 55.075 0.925 RESID 100 (Q): CB 29.970 29.970 30.654 -0.684 RESID 100 (Q): H 8.280 8.280 7.883 0.397 RESID 101 (Q): N 120.421 120.421 126.962 -6.541 RESID 101 (Q): HA 4.650 4.650 4.345 0.305 RESID 101 (Q): C 175.725 175.725 174.787 0.938 RESID 101 (Q): CA 56.073 56.073 55.895 0.178 RESID 101 (Q): CB 29.524 29.524 27.546 1.978 RESID 101 (Q): H 8.114 8.114 8.695 -0.581 RESID 102 (I): N 122.940 122.940 124.615 -1.675 RESID 102 (I): HA 4.119 4.119 4.517 -0.398 RESID 102 (I): C 175.916 175.916 174.667 1.249 RESID 102 (I): CA 61.260 61.260 61.108 0.152 RESID 102 (I): CB 38.790 38.790 40.446 -1.656 RESID 102 (I): H 8.240 8.240 8.013 0.227 RESID 103 (R): N 125.780 125.780 128.294 -2.514 RESID 103 (R): HA 4.369 4.369 4.455 -0.086 RESID 103 (R): C 175.752 175.752 175.330 0.422 RESID 103 (R): CA 55.940 55.940 56.058 -0.118 RESID 103 (R): CB 31.340 31.340 31.587 -0.247 RESID 103 (R): H 8.400 8.400 8.464 -0.064 RESID 104 (E): N 123.840 123.840 123.231 0.609 RESID 104 (E): HA 4.296 4.296 4.381 -0.085 RESID 104 (E): C 175.314 175.314 175.797 -0.483 RESID 104 (E): CA 56.430 56.430 56.454 -0.024 RESID 104 (E): CB 30.560 30.560 29.889 0.671 RESID 104 (E): H 8.510 8.510 8.586 -0.076 N HA C CA CB H RESID 7 (K): 3.715 0.020 0.088 0.698 0.139 -0.013 RESID 8 (K): 2.122 -0.307 -0.120 0.843 0.361 0.187 RESID 9 (Q): 2.954 -0.077 -0.490 -0.401 1.386 -0.174 RESID 10 (Q): 2.760 0.016 1.147 0.715 -1.250 0.175 RESID 11 (Y): -1.476 0.129 0.581 1.638 -2.832 0.033 RESID 12 (V): -5.543 -0.401 0.643 -0.596 -0.243 -0.516 RESID 13 (T): -1.454 -0.034 0.930 -0.474 0.297 -0.057 RESID 14 (I): -0.685 0.255 0.782 0.519 0.774 0.338 RESID 15 (K): -0.911 0.133 -0.396 -0.855 2.268 -0.168 RESID 16 (G): -1.183 ----- -1.635 0.159 ----- 0.327 RESID 17 (T): 0.181 0.434 ----- -2.720 2.656 0.574 RESID 19 (N): ----- -0.538 -1.821 1.897 -2.279 ----- RESID 20 (G): 0.043 ----- -1.780 -0.271 ----- -1.077 RESID 21 (L): 1.800 0.028 1.701 -1.404 2.001 0.742 RESID 22 (T): -3.773 0.325 -0.306 0.278 0.686 0.180 RESID 23 (L): 2.976 -0.640 -0.525 -0.243 -0.794 0.752 RESID 24 (H): 1.644 -0.822 0.975 2.010 -3.650 -0.071 RESID 25 (L): -2.640 -0.687 1.778 -0.468 -5.404 -0.001 RESID 26 (D): -0.015 -0.775 2.057 2.497 2.271 -0.236 RESID 27 (D): 2.145 -0.356 1.672 0.778 -2.871 0.280 RESID 28 (A): -2.455 -0.149 0.483 1.903 0.778 -0.091 RESID 29 (C): -2.743 0.626 0.413 -3.542 3.415 -1.410 RESID 30 (S): 4.720 -0.256 ----- 1.256 -1.240 1.383 RESID 31 (F): ----- -0.509 0.661 4.775 -1.030 ----- RESID 32 (D): -8.438 -0.504 2.195 4.807 0.399 -0.398 RESID 33 (E): -0.434 0.082 0.782 -0.247 0.572 -1.354 RESID 34 (L): 2.702 -0.424 -0.944 1.179 0.065 -0.381 RESID 35 (L): -2.748 -0.512 1.075 0.272 -1.109 0.230 RESID 36 (D): -0.458 -0.031 0.172 -0.669 0.883 -1.256 RESID 37 (G): -0.699 ----- 0.162 0.052 ----- 0.074 RESID 38 (L): 0.919 -0.136 -1.109 0.888 1.530 1.256 RESID 39 (Q): -1.316 -0.010 0.072 -0.110 -0.105 -0.149 RESID 40 (N): -2.298 0.010 -0.171 0.056 0.504 -0.644 RESID 41 (M): -0.625 0.211 -0.749 -1.195 -0.240 -0.040 RESID 42 (L): -2.042 0.313 -2.150 -2.024 -0.059 -0.261 RESID 43 (S): -0.169 0.295 -0.775 -2.432 0.252 -0.391 RESID 44 (I): 2.972 0.041 0.066 -0.632 0.074 0.200 RESID 45 (E): -1.158 0.104 -0.180 3.567 -0.885 0.247 RESID 46 (Q): 0.003 -0.205 2.479 1.059 -1.361 0.326 RESID 47 (Y): -0.928 -0.354 0.872 1.700 0.315 0.038 RESID 48 (T): -8.667 0.273 2.263 -1.035 2.154 0.095 RESID 49 (D): -2.922 0.196 -0.428 -3.079 -0.512 0.094 RESID 50 (G): 5.615 ----- 0.065 0.049 ----- 1.105 RESID 51 (K): -1.987 -0.339 0.494 -0.042 -3.174 -0.263 RESID 52 (G): -1.115 ----- 1.466 -0.497 ----- -0.085 RESID 53 (Q): -0.531 0.202 0.119 -1.072 1.524 -0.306 RESID 54 (K): -7.028 -0.193 1.221 0.219 0.457 -0.342 RESID 55 (I): -5.019 -0.613 -0.545 0.416 1.645 0.033 RESID 56 (S): 0.190 -0.367 0.264 0.736 1.138 0.083 RESID 57 (V): -4.086 0.842 -0.286 -1.594 2.481 0.048 RESID 58 (H): 1.756 -0.051 -0.369 0.611 1.677 0.420 RESID 59 (V): 4.194 -0.089 -0.622 1.543 1.236 0.243 RESID 60 (K): 0.270 0.323 -0.093 0.247 1.573 0.514 RESID 61 (L): -0.297 -0.094 0.955 -0.573 2.039 0.972 RESID 62 (G): 3.033 ----- 1.132 0.391 ----- 1.089 RESID 63 (N): 5.947 0.163 -1.705 -0.347 0.577 1.739 RESID 64 (R): 0.950 0.163 -2.357 -0.880 3.717 -0.002 RESID 65 (F): 9.987 0.348 2.376 -1.403 2.350 0.848 RESID 66 (L): -2.290 -0.038 0.261 0.611 -0.767 0.509 RESID 67 (Y): -2.742 0.207 1.101 0.518 3.323 -0.779 RESID 68 (K): 3.109 0.170 0.128 0.256 -0.201 1.127 RESID 69 (E): -1.821 0.049 0.223 0.410 -0.118 0.933 RESID 70 (Q): -0.943 0.012 -0.883 -0.648 0.705 -1.281 RESID 71 (E): 0.915 -0.418 0.545 1.504 0.370 0.327 RESID 72 (E): -1.341 0.124 -0.170 -0.032 -0.329 -0.022 RESID 73 (Q): 1.546 0.071 1.452 1.025 1.411 -0.643 RESID 74 (L): 7.972 -0.617 -0.316 2.051 1.322 0.895 RESID 75 (T): -2.639 -0.484 0.487 0.638 0.238 1.116 RESID 76 (E): -0.520 -0.026 0.623 -0.093 0.685 0.148 RESID 77 (L): 2.129 -0.123 1.465 0.633 0.876 0.164 RESID 78 (I): 3.420 -0.429 -1.577 2.958 -0.319 0.343 RESID 79 (A): -6.319 0.197 -1.098 -1.641 0.691 0.032 RESID 80 (S): -1.464 0.008 -0.144 -0.136 -0.366 -0.302 RESID 81 (K): 7.178 -0.027 1.381 -1.396 -1.585 0.082 RESID 82 (K): -1.099 0.309 0.823 2.480 1.651 0.392 RESID 83 (D): -5.507 0.178 -1.775 0.391 -0.591 0.549 RESID 84 (L): -1.187 1.012 -0.852 0.545 1.973 0.053 RESID 85 (F): -3.185 0.179 -1.694 -1.050 4.818 0.051 RESID 86 (V): 1.888 -0.660 -0.267 2.340 -2.095 1.043 RESID 87 (H): 4.299 -0.370 1.934 2.497 1.245 0.424 RESID 88 (S): -10.241 -0.634 -1.406 -0.253 0.624 -1.118 RESID 89 (I): -4.142 -0.344 1.290 1.627 -1.096 -0.537 RESID 90 (D): 0.638 -0.224 -0.847 0.892 1.362 0.070 RESID 91 (S): 2.280 0.178 -0.712 -0.048 1.699 0.134 RESID 92 (E): -0.550 0.017 0.699 0.315 2.359 0.374 RESID 93 (V): -1.929 0.203 ----- -1.631 0.274 0.030 RESID 96 (K): ----- -0.419 -0.108 7.367 -0.606 ----- RESID 97 (K): 4.783 -0.089 -0.869 0.148 -0.382 0.073 RESID 98 (E): -3.767 -0.205 0.279 1.452 3.235 -0.457 RESID 99 (A): 0.263 -0.068 1.246 1.097 1.538 0.377 RESID 100 (Q): -1.477 -0.239 ----- 0.925 -0.684 0.397 RESID 101 (Q): -6.541 0.305 0.938 0.178 1.978 -0.581 RESID 102 (I): -1.675 -0.398 1.249 0.152 -1.656 0.227 RESID 103 (R): -2.514 -0.086 0.422 -0.118 -0.247 -0.064 RESID 104 (E): 0.609 -0.085 -0.483 -0.024 0.671 -0.076 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 92 Average Difference: 0.382 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 100 Average Difference: 0.043 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 92 Average Difference: -0.173 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 96 Average Difference: -0.368 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 1.706 ppm Count: 90 Average Difference: -0.417 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 92 Average Difference: -0.097 +/- 0.597 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.540 -0.219 RESID 6 (T): C 174.339 174.339 173.442 0.897 RESID 6 (T): CA 62.139 62.139 60.887 1.252 RESID 6 (T): CB 69.788 69.788 70.290 -0.502 RESID 7 (K): N 124.350 124.350 120.806 3.544 RESID 7 (K): HA 4.265 4.265 4.281 -0.016 RESID 7 (K): C 176.341 176.341 175.678 0.663 RESID 7 (K): CA 56.980 56.980 56.554 0.426 RESID 7 (K): CB 33.110 33.110 33.054 0.056 RESID 7 (K): H 8.320 8.320 8.279 0.041 RESID 8 (K): N 123.170 123.170 121.047 2.123 RESID 8 (K): HA 4.253 4.253 4.462 -0.209 RESID 8 (K): C 176.083 176.083 175.877 0.206 RESID 8 (K): CA 56.450 56.450 55.152 1.298 RESID 8 (K): CB 33.480 33.480 34.705 -1.225 RESID 8 (K): H 8.340 8.340 8.347 -0.007 RESID 9 (Q): N 123.010 123.010 119.750 3.260 RESID 9 (Q): HA 4.289 4.289 4.250 0.039 RESID 9 (Q): C 174.914 174.914 175.851 -0.937 RESID 9 (Q): CA 56.520 56.520 58.183 -1.663 RESID 9 (Q): CB 30.790 30.790 28.696 2.094 RESID 9 (Q): H 8.440 8.440 8.790 -0.350 RESID 10 (Q): N 121.180 121.180 118.689 2.491 RESID 10 (Q): HA 4.769 4.769 4.327 0.442 RESID 10 (Q): C 175.865 175.865 174.064 1.801 RESID 10 (Q): CA 55.580 55.580 54.873 0.707 RESID 10 (Q): CB 29.630 29.630 30.364 -0.734 RESID 10 (Q): H 8.170 8.170 8.362 -0.192 RESID 11 (Y): N 120.110 120.110 114.995 5.115 RESID 11 (Y): HA 4.769 4.769 4.768 0.001 RESID 11 (Y): C 174.319 174.319 173.197 1.122 RESID 11 (Y): CA 58.490 58.490 56.429 2.061 RESID 11 (Y): CB 39.350 39.350 39.352 -0.002 RESID 11 (Y): H 8.470 8.470 7.987 0.483 RESID 12 (V): N 117.030 117.030 121.344 -4.314 RESID 12 (V): HA 4.793 4.793 5.073 -0.280 RESID 12 (V): C 174.636 174.636 175.121 -0.485 RESID 12 (V): CA 60.730 60.730 60.857 -0.127 RESID 12 (V): CB 34.790 34.790 34.932 -0.142 RESID 12 (V): H 7.590 7.590 8.299 -0.709 RESID 13 (T): N 121.770 121.770 122.840 -1.070 RESID 13 (T): HA 4.615 4.615 4.788 -0.173 RESID 13 (T): C 173.030 173.030 172.751 0.279 RESID 13 (T): CA 61.540 61.540 61.162 0.378 RESID 13 (T): CB 71.050 71.050 71.165 -0.115 RESID 13 (T): H 8.620 8.620 8.442 0.178 RESID 14 (I): N 126.190 126.190 127.619 -1.429 RESID 14 (I): HA 4.781 4.781 4.342 0.439 RESID 14 (I): C 175.112 175.112 174.306 0.806 RESID 14 (I): CA 61.120 61.120 60.644 0.476 RESID 14 (I): CB 40.340 40.340 39.231 1.109 RESID 14 (I): H 8.890 8.890 8.622 0.268 RESID 15 (K): N 127.020 127.020 127.318 -0.298 RESID 15 (K): HA 4.734 4.734 4.604 0.130 RESID 15 (K): C 175.409 175.409 175.736 -0.327 RESID 15 (K): CA 54.740 54.740 55.434 -0.695 RESID 15 (K): CB 35.430 35.430 32.773 2.657 RESID 15 (K): H 8.850 8.850 8.843 0.007 RESID 16 (G): N 112.120 112.120 112.673 -0.553 RESID 16 (G): C 172.566 172.566 173.109 -0.543 RESID 16 (G): CA 45.560 45.560 45.409 0.151 RESID 16 (G): H 8.870 8.870 8.388 0.482 RESID 17 (T): N 114.520 114.520 113.446 1.074 RESID 17 (T): HA 4.753 4.753 4.403 0.350 RESID 17 (T): CA 60.360 60.360 60.814 -0.454 RESID 17 (T): CB 72.040 72.040 69.491 2.549 RESID 17 (T): H 8.380 8.380 7.616 0.764 RESID 19 (N): HA 4.778 4.778 4.937 -0.159 RESID 19 (N): C 174.616 174.616 174.745 -0.129 RESID 19 (N): CA 53.700 53.700 52.741 0.959 RESID 19 (N): CB 39.018 39.018 41.284 -2.266 RESID 20 (G): N 108.600 108.600 109.362 -0.762 RESID 20 (G): C 172.297 172.297 174.035 -1.738 RESID 20 (G): CA 46.310 46.310 45.371 0.939 RESID 20 (G): H 7.590 7.590 8.484 -0.894 RESID 21 (L): N 123.210 123.210 122.341 0.869 RESID 21 (L): HA 5.015 5.015 4.732 0.283 RESID 21 (L): C 176.202 176.202 174.670 1.532 RESID 21 (L): CA 54.090 54.090 55.541 -1.451 RESID 21 (L): CB 45.940 45.940 44.179 1.761 RESID 21 (L): H 8.760 8.760 8.168 0.592 RESID 22 (T): N 120.430 120.430 123.213 -2.783 RESID 22 (T): HA 5.191 5.191 4.847 0.344 RESID 22 (T): C 172.852 172.852 173.437 -0.585 RESID 22 (T): CA 61.850 61.850 61.720 0.130 RESID 22 (T): CB 69.800 69.800 68.614 1.186 RESID 22 (T): H 9.150 9.150 8.950 0.200 RESID 23 (L): N 127.110 127.110 122.908 4.202 RESID 23 (L): HA 4.910 4.910 5.585 -0.675 RESID 23 (L): C 174.200 174.200 174.685 -0.485 RESID 23 (L): CA 52.770 52.770 52.904 -0.134 RESID 23 (L): CB 44.220 44.220 45.907 -1.687 RESID 23 (L): H 8.870 8.870 8.160 0.710 RESID 24 (H): N 124.600 124.600 121.321 3.279 RESID 24 (H): HA 4.875 4.875 5.540 -0.665 RESID 24 (H): C 174.033 174.033 172.867 1.166 RESID 24 (H): CA 56.000 56.000 54.836 1.164 RESID 24 (H): CB 30.400 30.400 33.904 -3.504 RESID 24 (H): H 9.160 9.160 9.073 0.087 RESID 25 (L): N 125.950 125.950 128.709 -2.759 RESID 25 (L): HA 4.382 4.382 4.576 -0.194 RESID 25 (L): C 175.806 175.806 173.769 2.037 RESID 25 (L): CA 53.250 53.250 53.742 -0.492 RESID 25 (L): CB 41.030 41.030 45.778 -4.748 RESID 25 (L): H 8.420 8.420 8.460 -0.040 RESID 26 (D): N 126.170 126.170 127.258 -1.088 RESID 26 (D): HA 4.344 4.344 5.006 -0.662 RESID 26 (D): C 176.302 176.302 174.471 1.831 RESID 26 (D): CA 56.480 56.480 53.377 3.103 RESID 26 (D): CB 43.880 43.880 41.298 2.582 RESID 26 (D): H 8.630 8.630 7.824 0.806 RESID 27 (D): N 122.430 122.430 121.985 0.445 RESID 27 (D): HA 4.540 4.540 4.762 -0.222 RESID 27 (D): C 176.381 176.381 174.060 2.321 RESID 27 (D): CA 54.060 54.060 53.387 0.673 RESID 27 (D): CB 40.820 40.820 44.542 -3.722 RESID 27 (D): H 8.150 8.150 7.579 0.571 RESID 28 (A): N 123.520 123.520 125.652 -2.132 RESID 28 (A): HA 4.600 4.600 5.113 -0.513 RESID 28 (A): C 178.324 178.324 177.416 0.908 RESID 28 (A): CA 52.860 52.860 50.872 1.988 RESID 28 (A): CB 20.790 20.790 20.397 0.393 RESID 28 (A): H 8.480 8.480 8.225 0.255 RESID 29 (C): N 115.580 115.580 118.873 -3.293 RESID 29 (C): HA 4.680 4.680 4.151 0.529 RESID 29 (C): C 174.696 174.696 174.460 0.236 RESID 29 (C): CA 56.060 56.060 60.050 -3.990 RESID 29 (C): CB 29.050 29.050 26.142 2.908 RESID 29 (C): H 7.510 7.510 8.910 -1.400 RESID 30 (S): N 119.090 119.090 113.841 5.249 RESID 30 (S): HA 4.500 4.500 4.567 -0.067 RESID 30 (S): CA 58.370 58.370 56.809 1.561 RESID 30 (S): CB 64.170 64.170 64.970 -0.800 RESID 30 (S): H 9.170 9.170 7.698 1.472 RESID 31 (F): HA 4.041 4.041 4.664 -0.623 RESID 31 (F): C 176.440 176.440 175.550 0.890 RESID 31 (F): CA 62.491 62.491 57.993 4.497 RESID 31 (F): CB 39.018 39.018 39.824 -0.805 RESID 32 (D): N 116.020 116.020 119.445 -3.425 RESID 32 (D): HA 4.139 4.139 4.585 -0.446 RESID 32 (D): C 178.978 178.978 176.944 2.034 RESID 32 (D): CA 57.670 57.670 53.500 4.170 RESID 32 (D): CB 40.290 40.290 39.958 0.332 RESID 32 (D): H 8.370 8.370 8.619 -0.249 RESID 33 (E): N 120.170 120.170 121.384 -1.214 RESID 33 (E): HA 4.149 4.149 3.998 0.151 RESID 33 (E): C 179.256 179.256 178.058 1.198 RESID 33 (E): CA 58.810 58.810 59.400 -0.590 RESID 33 (E): CB 29.510 29.510 29.189 0.321 RESID 33 (E): H 7.560 7.560 8.887 -1.327 RESID 34 (L): N 121.930 121.930 120.469 1.461 RESID 34 (L): HA 3.755 3.755 4.305 -0.550 RESID 34 (L): C 178.205 178.205 179.403 -1.198 RESID 34 (L): CA 57.910 57.910 57.035 0.875 RESID 34 (L): CB 41.980 41.980 40.789 1.190 RESID 34 (L): H 7.730 7.730 8.376 -0.645 RESID 35 (L): N 118.190 118.190 121.006 -2.816 RESID 35 (L): HA 3.575 3.575 4.002 -0.427 RESID 35 (L): C 179.295 179.295 178.803 0.492 RESID 35 (L): CA 57.990 57.990 58.109 -0.119 RESID 35 (L): CB 40.900 40.900 41.513 -0.613 RESID 35 (L): H 7.880 7.880 7.759 0.121 RESID 36 (D): N 118.760 118.760 118.628 0.132 RESID 36 (D): HA 4.308 4.308 4.385 -0.077 RESID 36 (D): C 178.819 178.819 178.776 0.043 RESID 36 (D): CA 57.570 57.570 57.596 -0.026 RESID 36 (D): CB 41.500 41.500 40.435 1.065 RESID 36 (D): H 7.580 7.580 8.588 -1.008 RESID 37 (G): N 107.520 107.520 107.879 -0.359 RESID 37 (G): C 176.678 176.678 176.017 0.661 RESID 37 (G): CA 47.340 47.340 46.982 0.358 RESID 37 (G): H 8.210 8.210 7.929 0.281 RESID 38 (L): N 123.680 123.680 121.328 2.352 RESID 38 (L): HA 4.007 4.007 4.391 -0.384 RESID 38 (L): C 177.769 177.769 178.909 -1.140 RESID 38 (L): CA 57.970 57.970 56.946 1.024 RESID 38 (L): CB 42.250 42.250 42.009 0.241 RESID 38 (L): H 8.800 8.800 7.556 1.244 RESID 39 (Q): N 118.840 118.840 119.294 -0.454 RESID 39 (Q): HA 3.887 3.887 4.005 -0.118 RESID 39 (Q): C 178.443 178.443 178.678 -0.235 RESID 39 (Q): CA 59.450 59.450 58.809 0.641 RESID 39 (Q): CB 28.400 28.400 28.138 0.262 RESID 39 (Q): H 8.460 8.460 8.421 0.039 RESID 40 (N): N 116.110 116.110 117.833 -1.723 RESID 40 (N): HA 4.488 4.488 4.565 -0.077 RESID 40 (N): C 177.491 177.491 175.770 1.721 RESID 40 (N): CA 56.330 56.330 55.303 1.027 RESID 40 (N): CB 39.230 39.230 38.933 0.297 RESID 40 (N): H 7.810 7.810 8.524 -0.714 RESID 41 (M): N 119.840 119.840 118.828 1.012 RESID 41 (M): HA 4.344 4.344 4.492 -0.148 RESID 41 (M): C 177.551 177.551 176.761 0.790 RESID 41 (M): CA 58.140 58.140 58.209 -0.069 RESID 41 (M): CB 32.600 32.600 33.974 -1.374 RESID 41 (M): H 8.060 8.060 7.533 0.527 RESID 42 (L): N 116.680 116.680 120.918 -4.238 RESID 42 (L): HA 4.236 4.236 3.924 0.312 RESID 42 (L): C 177.055 177.055 178.742 -1.687 RESID 42 (L): CA 55.850 55.850 58.189 -2.339 RESID 42 (L): CB 41.490 41.490 41.509 -0.019 RESID 42 (L): H 8.280 8.280 8.940 -0.660 RESID 43 (S): N 113.420 113.420 113.437 -0.017 RESID 43 (S): HA 4.452 4.452 4.281 0.171 RESID 43 (S): C 174.755 174.755 175.193 -0.438 RESID 43 (S): CA 59.340 59.340 60.723 -1.383 RESID 43 (S): CB 63.580 63.580 62.824 0.756 RESID 43 (S): H 7.650 7.650 7.703 -0.053 RESID 44 (I): N 120.390 120.390 119.001 1.389 RESID 44 (I): HA 4.188 4.188 3.906 0.282 RESID 44 (I): C 176.440 176.440 177.104 -0.664 RESID 44 (I): CA 61.500 61.500 61.975 -0.475 RESID 44 (I): CB 38.640 38.640 38.947 -0.307 RESID 44 (I): H 7.590 7.590 7.691 -0.101 RESID 45 (E): N 118.850 118.850 119.317 -0.467 RESID 45 (E): HA 4.272 4.272 4.201 0.071 RESID 45 (E): C 176.698 176.698 177.341 -0.643 RESID 45 (E): CA 61.950 61.950 58.349 3.601 RESID 45 (E): CB 29.840 29.840 30.440 -0.600 RESID 45 (E): H 8.200 8.200 8.104 0.096 RESID 46 (Q): N 118.260 118.260 118.600 -0.340 RESID 46 (Q): HA 4.212 4.212 4.602 -0.390 RESID 46 (Q): C 176.361 176.361 174.287 2.074 RESID 46 (Q): CA 56.770 56.770 55.287 1.483 RESID 46 (Q): CB 28.920 28.920 29.664 -0.744 RESID 46 (Q): H 8.270 8.270 7.871 0.399 RESID 47 (Y): N 117.690 117.690 120.148 -2.458 RESID 47 (Y): HA 4.701 4.701 5.183 -0.482 RESID 47 (Y): C 175.588 175.588 174.409 1.179 RESID 47 (Y): CA 58.290 58.290 56.132 2.158 RESID 47 (Y): CB 39.250 39.250 38.715 0.535 RESID 47 (Y): H 7.980 7.980 8.320 -0.340 RESID 48 (T): N 108.930 108.930 116.126 -7.196 RESID 48 (T): HA 4.464 4.464 4.223 0.241 RESID 48 (T): C 176.381 176.381 173.823 2.558 RESID 48 (T): CA 61.150 61.150 60.840 0.310 RESID 48 (T): CB 70.190 70.190 68.798 1.392 RESID 48 (T): H 7.570 7.570 7.601 -0.031 RESID 49 (D): N 121.350 121.350 125.131 -3.781 RESID 49 (D): HA 4.752 4.752 4.766 -0.014 RESID 49 (D): C 177.015 177.015 177.060 -0.045 RESID 49 (D): CA 53.710 53.710 52.312 1.398 RESID 49 (D): CB 41.200 41.200 43.718 -2.518 RESID 49 (D): H 8.100 8.100 7.883 0.217 RESID 50 (G): N 112.360 112.360 107.909 4.451 RESID 50 (G): C 175.449 175.449 174.325 1.124 RESID 50 (G): CA 46.000 46.000 45.288 0.712 RESID 50 (G): H 9.080 9.080 8.765 0.315 RESID 51 (K): N 119.510 119.510 117.603 1.907 RESID 51 (K): HA 4.200 4.200 4.014 0.186 RESID 51 (K): C 177.214 177.214 176.017 1.197 RESID 51 (K): CA 56.540 56.540 57.426 -0.886 RESID 51 (K): CB 31.420 31.420 30.744 0.676 RESID 51 (K): H 8.590 8.590 8.240 0.350 RESID 52 (G): N 108.180 108.180 104.799 3.381 RESID 52 (G): C 174.279 174.279 173.744 0.535 RESID 52 (G): CA 45.450 45.450 45.178 0.272 RESID 52 (G): H 8.670 8.670 8.046 0.624 RESID 53 (Q): N 120.010 120.010 118.432 1.578 RESID 53 (Q): HA 4.440 4.440 4.236 0.204 RESID 53 (Q): C 175.001 175.001 175.147 -0.146 RESID 53 (Q): CA 54.580 54.580 55.824 -1.244 RESID 53 (Q): CB 30.330 30.330 28.448 1.882 RESID 53 (Q): H 7.860 7.860 7.622 0.238 RESID 54 (K): N 120.420 120.420 126.477 -6.057 RESID 54 (K): HA 4.704 4.704 4.935 -0.231 RESID 54 (K): C 176.753 176.753 175.505 1.248 RESID 54 (K): CA 55.830 55.830 55.531 0.299 RESID 54 (K): CB 33.850 33.850 33.999 -0.149 RESID 54 (K): H 8.250 8.250 9.482 -1.232 RESID 55 (I): N 125.360 125.360 130.231 -4.871 RESID 55 (I): HA 4.169 4.169 4.710 -0.541 RESID 55 (I): C 174.405 174.405 174.529 -0.124 RESID 55 (I): CA 60.350 60.350 60.468 -0.118 RESID 55 (I): CB 39.690 39.690 38.334 1.356 RESID 55 (I): H 9.050 9.050 9.287 -0.237 RESID 56 (S): N 121.850 121.850 123.527 -1.677 RESID 56 (S): HA 4.480 4.480 5.095 -0.615 RESID 56 (S): C 174.105 174.105 173.369 0.736 RESID 56 (S): CA 57.410 57.410 55.842 1.568 RESID 56 (S): CB 64.080 64.080 63.682 0.398 RESID 56 (S): H 8.330 8.330 8.517 -0.187 RESID 57 (V): N 123.190 123.190 127.462 -4.272 RESID 57 (V): HA 4.861 4.861 3.956 0.905 RESID 57 (V): C 174.869 174.869 174.854 0.015 RESID 57 (V): CA 61.130 61.130 62.421 -1.291 RESID 57 (V): CB 33.600 33.600 30.800 2.800 RESID 57 (V): H 8.680 8.680 8.731 -0.051 RESID 58 (H): N 129.590 129.590 127.278 2.312 RESID 58 (H): HA 5.076 5.076 4.959 0.117 RESID 58 (H): C 174.351 174.351 175.146 -0.795 RESID 58 (H): CA 54.420 54.420 54.196 0.224 RESID 58 (H): CB 31.720 31.720 28.954 2.766 RESID 58 (H): H 9.050 9.050 8.637 0.413 RESID 59 (V): N 125.260 125.260 119.433 5.827 RESID 59 (V): HA 4.408 4.408 4.436 -0.028 RESID 59 (V): C 174.460 174.460 175.435 -0.975 RESID 59 (V): CA 62.370 62.370 61.038 1.332 RESID 59 (V): CB 32.760 32.760 30.464 2.296 RESID 59 (V): H 8.800 8.800 8.164 0.636 RESID 60 (K): N 128.520 128.520 127.106 1.414 RESID 60 (K): HA 4.909 4.909 4.391 0.518 RESID 60 (K): C 175.825 175.825 176.123 -0.298 RESID 60 (K): CA 54.450 54.450 55.467 -1.017 RESID 60 (K): CB 32.490 32.490 31.028 1.462 RESID 60 (K): H 9.040 9.040 8.022 1.018 RESID 61 (L): N 121.430 121.430 120.640 0.790 RESID 61 (L): HA 4.527 4.527 4.562 -0.035 RESID 61 (L): C 178.910 178.910 177.842 1.068 RESID 61 (L): CA 54.410 54.410 55.867 -1.457 RESID 61 (L): CB 44.330 44.330 42.588 1.742 RESID 61 (L): H 8.700 8.700 8.014 0.686 RESID 62 (G): N 110.520 110.520 105.432 5.088 RESID 62 (G): C 175.350 175.350 174.066 1.284 RESID 62 (G): CA 46.710 46.710 45.996 0.714 RESID 62 (G): H 9.060 9.060 8.186 0.874 RESID 63 (N): N 127.090 127.090 122.968 4.122 RESID 63 (N): HA 4.778 4.778 4.635 0.143 RESID 63 (N): C 174.214 174.214 175.613 -1.399 RESID 63 (N): CA 52.910 52.910 52.948 -0.038 RESID 63 (N): CB 38.100 38.100 36.753 1.347 RESID 63 (N): H 10.390 10.390 8.684 1.706 RESID 64 (R): N 121.850 121.850 121.269 0.581 RESID 64 (R): HA 4.265 4.265 4.211 0.054 RESID 64 (R): C 174.214 174.214 177.005 -2.791 RESID 64 (R): CA 56.330 56.330 56.771 -0.441 RESID 64 (R): CB 33.860 33.860 30.314 3.546 RESID 64 (R): H 7.520 7.520 7.236 0.284 RESID 65 (F): N 127.760 127.760 118.055 9.705 RESID 65 (F): HA 4.503 4.503 4.077 0.426 RESID 65 (F): C 176.508 176.508 174.238 2.270 RESID 65 (F): CA 56.760 56.760 58.395 -1.635 RESID 65 (F): CB 40.430 40.430 37.480 2.950 RESID 65 (F): H 8.580 8.580 7.492 1.088 RESID 66 (L): N 125.260 125.260 121.779 3.481 RESID 66 (L): HA 4.288 4.288 4.411 -0.123 RESID 66 (L): C 176.508 176.508 176.930 -0.422 RESID 66 (L): CA 53.080 53.080 54.276 -1.196 RESID 66 (L): CB 43.170 43.170 43.487 -0.317 RESID 66 (L): H 8.040 8.040 7.851 0.189 RESID 67 (Y): N 120.480 120.480 124.137 -3.657 RESID 67 (Y): HA 4.515 4.515 4.535 -0.020 RESID 67 (Y): C 177.791 177.791 176.299 1.492 RESID 67 (Y): CA 58.120 58.120 57.288 0.832 RESID 67 (Y): CB 39.320 39.320 36.045 3.275 RESID 67 (Y): H 7.880 7.880 8.776 -0.896 RESID 68 (K): N 125.020 125.020 121.451 3.569 RESID 68 (K): HA 4.034 4.034 4.191 -0.157 RESID 68 (K): C 178.364 178.364 177.613 0.751 RESID 68 (K): CA 60.130 60.130 58.925 1.205 RESID 68 (K): CB 32.150 32.150 32.242 -0.092 RESID 68 (K): H 9.120 9.120 7.965 1.155 RESID 69 (E): N 116.430 116.430 118.956 -2.526 RESID 69 (E): HA 4.133 4.133 4.108 0.025 RESID 69 (E): C 179.538 179.538 178.965 0.573 RESID 69 (E): CA 60.030 60.030 58.985 1.045 RESID 69 (E): CB 28.560 28.560 28.457 0.103 RESID 69 (E): H 9.460 9.460 8.458 1.002 RESID 70 (Q): N 117.670 117.670 118.778 -1.108 RESID 70 (Q): HA 4.120 4.120 4.161 -0.041 RESID 70 (Q): C 177.955 177.955 178.451 -0.496 RESID 70 (Q): CA 57.950 57.950 58.952 -1.002 RESID 70 (Q): CB 29.290 29.290 28.771 0.519 RESID 70 (Q): H 7.000 7.000 8.423 -1.423 RESID 71 (E): N 120.850 120.850 119.175 1.675 RESID 71 (E): HA 3.668 3.668 4.067 -0.399 RESID 71 (E): C 179.429 179.429 179.279 0.150 RESID 71 (E): CA 60.620 60.620 59.138 1.482 RESID 71 (E): CB 29.660 29.660 28.871 0.789 RESID 71 (E): H 8.080 8.080 8.177 -0.097 RESID 72 (E): N 119.670 119.670 120.623 -0.953 RESID 72 (E): HA 4.038 4.038 3.968 0.070 RESID 72 (E): C 178.446 178.446 178.443 0.003 RESID 72 (E): CA 59.690 59.690 59.718 -0.028 RESID 72 (E): CB 29.350 29.350 29.382 -0.032 RESID 72 (E): H 8.390 8.390 8.371 0.019 RESID 73 (Q): N 119.030 119.030 118.194 0.836 RESID 73 (Q): HA 4.110 4.110 4.058 0.052 RESID 73 (Q): C 179.320 179.320 178.337 0.983 RESID 73 (Q): CA 59.470 59.470 58.555 0.915 RESID 73 (Q): CB 29.480 29.480 28.525 0.955 RESID 73 (Q): H 7.730 7.730 7.765 -0.035 RESID 74 (L): N 119.760 119.760 115.863 3.897 RESID 74 (L): HA 3.918 3.918 4.420 -0.502 RESID 74 (L): C 177.818 177.818 179.130 -1.312 RESID 74 (L): CA 58.720 58.720 57.305 1.415 RESID 74 (L): CB 42.890 42.890 41.640 1.250 RESID 74 (L): H 8.290 8.290 7.417 0.873 RESID 75 (T): N 113.520 113.520 117.204 -3.684 RESID 75 (T): HA 3.680 3.680 4.017 -0.337 RESID 75 (T): C 176.480 176.480 176.389 0.091 RESID 75 (T): CA 66.990 66.990 67.126 -0.137 RESID 75 (T): CB 68.640 68.640 68.266 0.374 RESID 75 (T): H 8.450 8.450 8.455 -0.005 RESID 76 (E): N 121.340 121.340 121.388 -0.048 RESID 76 (E): HA 4.014 4.014 4.025 -0.011 RESID 76 (E): C 178.965 178.965 178.239 0.726 RESID 76 (E): CA 59.190 59.190 59.107 0.083 RESID 76 (E): CB 29.590 29.590 28.893 0.697 RESID 76 (E): H 8.330 8.330 8.117 0.213 RESID 77 (L): N 120.170 120.170 118.565 1.605 RESID 77 (L): HA 3.955 3.955 4.093 -0.138 RESID 77 (L): C 180.057 180.057 178.772 1.285 RESID 77 (L): CA 58.510 58.510 58.048 0.462 RESID 77 (L): CB 42.716 42.716 41.867 0.849 RESID 77 (L): H 7.560 7.560 7.446 0.114 RESID 78 (I): N 119.930 119.930 117.030 2.900 RESID 78 (I): HA 3.429 3.429 3.835 -0.406 RESID 78 (I): C 176.043 176.043 177.822 -1.779 RESID 78 (I): CA 65.740 65.740 63.410 2.330 RESID 78 (I): CB 37.960 37.960 38.110 -0.150 RESID 78 (I): H 7.740 7.740 7.339 0.401 RESID 79 (A): N 116.940 116.940 123.153 -6.213 RESID 79 (A): HA 4.229 4.229 4.050 0.179 RESID 79 (A): C 178.719 178.719 179.274 -0.555 RESID 79 (A): CA 53.390 53.390 55.027 -1.637 RESID 79 (A): CB 18.500 18.500 17.792 0.708 RESID 79 (A): H 8.210 8.210 8.525 -0.315 RESID 80 (S): N 113.260 113.260 113.357 -0.097 RESID 80 (S): HA 4.253 4.253 4.288 -0.035 RESID 80 (S): C 174.869 174.869 174.888 -0.019 RESID 80 (S): CA 60.550 60.550 60.581 -0.031 RESID 80 (S): CB 63.130 63.130 63.483 -0.353 RESID 80 (S): H 7.600 7.600 7.824 -0.224 RESID 81 (K): N 123.510 123.510 117.461 6.049 RESID 81 (K): HA 4.527 4.527 4.575 -0.048 RESID 81 (K): C 176.289 176.289 174.875 1.414 RESID 81 (K): CA 54.000 54.000 54.934 -0.934 RESID 81 (K): CB 30.440 30.440 31.752 -1.312 RESID 81 (K): H 7.690 7.690 7.747 -0.057 RESID 82 (K): N 120.760 120.760 122.207 -1.447 RESID 82 (K): HA 4.539 4.539 4.248 0.291 RESID 82 (K): C 176.835 176.835 175.823 1.012 RESID 82 (K): CA 59.090 59.090 56.904 2.186 RESID 82 (K): CB 32.330 32.330 30.262 2.068 RESID 82 (K): H 8.190 8.190 8.082 0.108 RESID 83 (D): N 117.280 117.280 122.896 -5.616 RESID 83 (D): HA 4.659 4.659 4.557 0.102 RESID 83 (D): C 174.460 174.460 176.376 -1.916 RESID 83 (D): CA 55.390 55.390 55.169 0.221 RESID 83 (D): CB 40.680 40.680 41.450 -0.770 RESID 83 (D): H 8.670 8.670 8.332 0.338 RESID 84 (L): N 117.780 117.780 119.138 -1.358 RESID 84 (L): HA 5.100 5.100 4.151 0.949 RESID 84 (L): C 176.753 176.753 177.748 -0.995 RESID 84 (L): CA 54.560 54.560 54.103 0.457 RESID 84 (L): CB 43.690 43.690 41.628 2.062 RESID 84 (L): H 7.640 7.640 7.889 -0.249 RESID 85 (F): N 117.610 117.610 120.960 -3.350 RESID 85 (F): HA 4.754 4.754 4.498 0.256 RESID 85 (F): C 173.204 173.204 174.292 -1.088 RESID 85 (F): CA 56.400 56.400 57.971 -1.571 RESID 85 (F): CB 42.000 42.000 37.258 4.742 RESID 85 (F): H 8.280 8.280 8.381 -0.101 RESID 86 (V): N 123.600 123.600 121.948 1.652 RESID 86 (V): HA 3.882 3.882 5.187 -1.305 RESID 86 (V): C 174.651 174.651 175.392 -0.741 RESID 86 (V): CA 63.640 63.640 60.023 3.617 RESID 86 (V): CB 31.440 31.440 34.236 -2.796 RESID 86 (V): H 8.880 8.880 8.254 0.626 RESID 87 (H): N 130.690 130.690 127.589 3.101 RESID 87 (H): HA 4.420 4.420 4.720 -0.300 RESID 87 (H): C 175.497 175.497 173.553 1.944 RESID 87 (H): CA 58.090 58.090 55.874 2.216 RESID 87 (H): CB 32.870 32.870 32.830 0.040 RESID 87 (H): H 9.320 9.320 9.259 0.061 RESID 88 (S): N 109.280 109.280 122.418 -13.138 RESID 88 (S): HA 4.503 4.503 5.241 -0.738 RESID 88 (S): C 172.248 172.248 173.082 -0.834 RESID 88 (S): CA 57.560 57.560 57.380 0.180 RESID 88 (S): CB 64.890 64.890 65.220 -0.330 RESID 88 (S): H 7.370 7.370 8.567 -1.197 RESID 89 (I): N 122.260 122.260 123.698 -1.438 RESID 89 (I): HA 4.265 4.265 4.613 -0.348 RESID 89 (I): C 174.569 174.569 173.417 1.152 RESID 89 (I): CA 61.110 61.110 60.205 0.905 RESID 89 (I): CB 39.960 39.960 41.767 -1.807 RESID 89 (I): H 8.400 8.400 8.607 -0.207 RESID 90 (D): N 126.690 126.690 124.054 2.636 RESID 90 (D): HA 5.064 5.064 5.456 -0.392 RESID 90 (D): C 174.469 174.469 175.346 -0.877 RESID 90 (D): CA 53.600 53.600 52.558 1.042 RESID 90 (D): CB 44.230 44.230 43.487 0.743 RESID 90 (D): H 8.800 8.800 8.368 0.432 RESID 91 (S): N 116.760 116.760 111.893 4.867 RESID 91 (S): HA 4.781 4.781 4.812 -0.031 RESID 91 (S): C 173.164 173.164 174.667 -1.503 RESID 91 (S): CA 57.430 57.430 57.347 0.083 RESID 91 (S): CB 65.250 65.250 63.229 2.021 RESID 91 (S): H 8.500 8.500 8.431 0.069 RESID 92 (E): N 123.420 123.420 122.092 1.328 RESID 92 (E): HA 4.355 4.355 4.211 0.144 RESID 92 (E): C 176.419 176.419 175.406 1.013 RESID 92 (E): CA 56.250 56.250 55.851 0.399 RESID 92 (E): CB 30.730 30.730 30.451 0.279 RESID 92 (E): H 8.620 8.620 8.793 -0.173 RESID 93 (V): N 122.090 122.090 119.473 2.617 RESID 93 (V): HA 4.105 4.105 4.161 -0.056 RESID 93 (V): CA 62.240 62.240 60.883 1.357 RESID 93 (V): CB 32.860 32.860 33.544 -0.683 RESID 93 (V): H 8.220 8.220 8.141 0.079 RESID 96 (K): HA 4.079 4.079 4.430 -0.351 RESID 96 (K): C 176.053 176.053 175.581 0.472 RESID 96 (K): CA 62.497 62.497 56.218 6.279 RESID 96 (K): CB 32.776 32.776 31.978 0.798 RESID 97 (K): N 126.170 126.170 122.998 3.172 RESID 97 (K): HA 4.300 4.300 4.388 -0.088 RESID 97 (K): C 176.665 176.665 175.464 1.201 RESID 97 (K): CA 56.730 56.730 56.542 0.188 RESID 97 (K): CB 33.020 33.020 34.354 -1.334 RESID 97 (K): H 8.500 8.500 7.842 0.658 RESID 98 (E): N 122.020 122.020 125.263 -3.243 RESID 98 (E): HA 4.226 4.226 4.395 -0.169 RESID 98 (E): C 176.382 176.382 175.860 0.522 RESID 98 (E): CA 56.890 56.890 56.023 0.867 RESID 98 (E): CB 30.410 30.410 28.042 2.368 RESID 98 (E): H 8.470 8.470 8.894 -0.424 RESID 99 (A): N 124.770 124.770 122.081 2.689 RESID 99 (A): HA 4.281 4.281 4.407 -0.126 RESID 99 (A): C 177.723 177.723 177.458 0.265 RESID 99 (A): CA 52.880 52.880 52.259 0.621 RESID 99 (A): CB 19.320 19.320 19.561 -0.241 RESID 99 (A): H 8.310 8.310 7.821 0.489 RESID 100 (Q): N 119.190 119.190 119.359 -0.169 RESID 100 (Q): HA 4.266 4.266 4.283 -0.017 RESID 100 (Q): CA 56.000 56.000 55.522 0.478 RESID 100 (Q): CB 29.970 29.970 29.223 0.747 RESID 100 (Q): H 8.280 8.280 8.028 0.252 RESID 101 (Q): N 120.421 120.421 126.483 -6.062 RESID 101 (Q): HA 4.650 4.650 4.390 0.260 RESID 101 (Q): C 175.725 175.725 174.878 0.847 RESID 101 (Q): CA 56.073 56.073 55.926 0.147 RESID 101 (Q): CB 29.524 29.524 28.101 1.423 RESID 101 (Q): H 8.114 8.114 8.590 -0.476 RESID 102 (I): N 122.940 122.940 124.330 -1.390 RESID 102 (I): HA 4.119 4.119 4.494 -0.375 RESID 102 (I): C 175.916 175.916 174.576 1.340 RESID 102 (I): CA 61.260 61.260 61.389 -0.129 RESID 102 (I): CB 38.790 38.790 40.861 -2.071 RESID 102 (I): H 8.240 8.240 8.135 0.105 RESID 103 (R): N 125.780 125.780 127.867 -2.087 RESID 103 (R): HA 4.369 4.369 4.574 -0.205 RESID 103 (R): C 175.752 175.752 174.629 1.123 RESID 103 (R): CA 55.940 55.940 55.116 0.824 RESID 103 (R): CB 31.340 31.340 31.814 -0.474 RESID 103 (R): H 8.400 8.400 8.335 0.065 RESID 104 (E): N 123.840 123.840 120.510 3.330 RESID 104 (E): HA 4.296 4.296 4.389 -0.093 RESID 104 (E): C 175.314 175.314 175.662 -0.348 RESID 104 (E): CA 56.430 56.430 56.566 -0.136 RESID 104 (E): CB 30.560 30.560 30.606 -0.046 RESID 104 (E): H 8.510 8.510 8.730 -0.220 N HA C CA CB H RESID 7 (K): 3.544 -0.016 0.663 0.426 0.056 0.041 RESID 8 (K): 2.123 -0.209 0.206 1.298 -1.225 -0.007 RESID 9 (Q): 3.260 0.039 -0.937 -1.663 2.094 -0.350 RESID 10 (Q): 2.491 0.442 1.801 0.707 -0.734 -0.192 RESID 11 (Y): 5.115 0.001 1.122 2.061 -0.002 0.483 RESID 12 (V): -4.314 -0.280 -0.485 -0.127 -0.142 -0.709 RESID 13 (T): -1.070 -0.173 0.279 0.378 -0.115 0.178 RESID 14 (I): -1.429 0.439 0.806 0.476 1.109 0.268 RESID 15 (K): -0.298 0.130 -0.327 -0.695 2.657 0.007 RESID 16 (G): -0.553 ----- -0.543 0.151 ----- 0.482 RESID 17 (T): 1.074 0.350 ----- -0.454 2.549 0.764 RESID 19 (N): ----- -0.159 -0.129 0.959 -2.266 ----- RESID 20 (G): -0.762 ----- -1.738 0.939 ----- -0.894 RESID 21 (L): 0.869 0.283 1.532 -1.451 1.761 0.592 RESID 22 (T): -2.783 0.344 -0.585 0.130 1.186 0.200 RESID 23 (L): 4.202 -0.675 -0.485 -0.134 -1.687 0.710 RESID 24 (H): 3.279 -0.665 1.166 1.164 -3.504 0.087 RESID 25 (L): -2.759 -0.194 2.037 -0.492 -4.748 -0.040 RESID 26 (D): -1.088 -0.662 1.831 3.103 2.582 0.806 RESID 27 (D): 0.445 -0.222 2.321 0.673 -3.722 0.571 RESID 28 (A): -2.132 -0.513 0.908 1.988 0.393 0.255 RESID 29 (C): -3.293 0.529 0.236 -3.990 2.908 -1.400 RESID 30 (S): 5.249 -0.067 ----- 1.561 -0.800 1.472 RESID 31 (F): ----- -0.623 0.890 4.497 -0.805 ----- RESID 32 (D): -3.425 -0.446 2.034 4.170 0.332 -0.249 RESID 33 (E): -1.214 0.151 1.198 -0.590 0.321 -1.327 RESID 34 (L): 1.461 -0.550 -1.198 0.875 1.190 -0.645 RESID 35 (L): -2.816 -0.427 0.492 -0.119 -0.613 0.121 RESID 36 (D): 0.132 -0.077 0.043 -0.026 1.065 -1.008 RESID 37 (G): -0.359 ----- 0.661 0.358 ----- 0.281 RESID 38 (L): 2.352 -0.384 -1.140 1.024 0.241 1.244 RESID 39 (Q): -0.454 -0.118 -0.235 0.641 0.262 0.039 RESID 40 (N): -1.723 -0.077 1.721 1.027 0.297 -0.714 RESID 41 (M): 1.012 -0.148 0.790 -0.069 -1.374 0.527 RESID 42 (L): -4.238 0.312 -1.687 -2.339 -0.019 -0.660 RESID 43 (S): -0.017 0.171 -0.438 -1.383 0.756 -0.053 RESID 44 (I): 1.389 0.282 -0.664 -0.475 -0.307 -0.101 RESID 45 (E): -0.467 0.071 -0.643 3.601 -0.600 0.096 RESID 46 (Q): -0.340 -0.390 2.074 1.483 -0.744 0.399 RESID 47 (Y): -2.458 -0.482 1.179 2.158 0.535 -0.340 RESID 48 (T): -7.196 0.241 2.558 0.310 1.392 -0.031 RESID 49 (D): -3.781 -0.014 -0.045 1.398 -2.518 0.217 RESID 50 (G): 4.451 ----- 1.124 0.712 ----- 0.315 RESID 51 (K): 1.907 0.186 1.197 -0.886 0.676 0.350 RESID 52 (G): 3.381 ----- 0.535 0.272 ----- 0.624 RESID 53 (Q): 1.578 0.204 -0.146 -1.244 1.882 0.238 RESID 54 (K): -6.057 -0.231 1.248 0.299 -0.149 -1.232 RESID 55 (I): -4.871 -0.541 -0.124 -0.118 1.356 -0.237 RESID 56 (S): -1.677 -0.615 0.736 1.568 0.398 -0.187 RESID 57 (V): -4.272 0.905 0.015 -1.291 2.800 -0.051 RESID 58 (H): 2.312 0.117 -0.795 0.224 2.766 0.413 RESID 59 (V): 5.827 -0.028 -0.975 1.332 2.296 0.636 RESID 60 (K): 1.414 0.518 -0.298 -1.017 1.462 1.018 RESID 61 (L): 0.790 -0.035 1.068 -1.457 1.742 0.686 RESID 62 (G): 5.088 ----- 1.284 0.714 ----- 0.874 RESID 63 (N): 4.122 0.143 -1.399 -0.038 1.347 1.706 RESID 64 (R): 0.581 0.054 -2.791 -0.441 3.546 0.284 RESID 65 (F): 9.705 0.426 2.270 -1.635 2.950 1.088 RESID 66 (L): 3.481 -0.123 -0.422 -1.196 -0.317 0.189 RESID 67 (Y): -3.657 -0.020 1.492 0.832 3.275 -0.896 RESID 68 (K): 3.569 -0.157 0.751 1.205 -0.092 1.155 RESID 69 (E): -2.526 0.025 0.573 1.045 0.103 1.002 RESID 70 (Q): -1.108 -0.041 -0.496 -1.002 0.519 -1.423 RESID 71 (E): 1.675 -0.399 0.150 1.482 0.789 -0.097 RESID 72 (E): -0.953 0.070 0.003 -0.028 -0.032 0.019 RESID 73 (Q): 0.836 0.052 0.983 0.915 0.955 -0.035 RESID 74 (L): 3.897 -0.502 -1.312 1.415 1.250 0.873 RESID 75 (T): -3.684 -0.337 0.091 -0.137 0.374 -0.005 RESID 76 (E): -0.048 -0.011 0.726 0.083 0.697 0.213 RESID 77 (L): 1.605 -0.138 1.285 0.462 0.849 0.114 RESID 78 (I): 2.900 -0.406 -1.779 2.330 -0.150 0.401 RESID 79 (A): -6.213 0.179 -0.555 -1.637 0.708 -0.315 RESID 80 (S): -0.097 -0.035 -0.019 -0.031 -0.353 -0.224 RESID 81 (K): 6.049 -0.048 1.414 -0.934 -1.312 -0.057 RESID 82 (K): -1.447 0.291 1.012 2.186 2.068 0.108 RESID 83 (D): -5.616 0.102 -1.916 0.221 -0.770 0.338 RESID 84 (L): -1.358 0.949 -0.995 0.457 2.062 -0.249 RESID 85 (F): -3.350 0.256 -1.088 -1.571 4.742 -0.101 RESID 86 (V): 1.652 -1.305 -0.741 3.617 -2.796 0.626 RESID 87 (H): 3.101 -0.300 1.944 2.216 0.040 0.061 RESID 88 (S): -13.138 -0.738 -0.834 0.180 -0.330 -1.197 RESID 89 (I): -1.438 -0.348 1.152 0.905 -1.807 -0.207 RESID 90 (D): 2.636 -0.392 -0.877 1.042 0.743 0.432 RESID 91 (S): 4.867 -0.031 -1.503 0.083 2.021 0.069 RESID 92 (E): 1.328 0.144 1.013 0.399 0.279 -0.173 RESID 93 (V): 2.617 -0.056 ----- 1.357 -0.683 0.079 RESID 96 (K): ----- -0.351 0.472 6.279 0.798 ----- RESID 97 (K): 3.172 -0.088 1.201 0.188 -1.334 0.658 RESID 98 (E): -3.243 -0.169 0.522 0.867 2.368 -0.424 RESID 99 (A): 2.689 -0.126 0.265 0.621 -0.241 0.489 RESID 100 (Q): -0.169 -0.017 ----- 0.478 0.747 0.252 RESID 101 (Q): -6.062 0.260 0.847 0.147 1.423 -0.476 RESID 102 (I): -1.390 -0.375 1.340 -0.129 -2.071 0.105 RESID 103 (R): -2.087 -0.205 1.123 0.824 -0.474 0.065 RESID 104 (E): 3.330 -0.093 -0.348 -0.136 -0.046 -0.220 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 92 Average Difference: -0.056 +/- 3.502 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 100 Average Difference: 0.062 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 92 Average Difference: -0.289 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 96 Average Difference: -0.488 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 90 Average Difference: -0.381 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 92 Average Difference: -0.096 +/- 0.606 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.557 -0.236 RESID 6 (T): C 174.339 174.339 173.393 0.946 RESID 6 (T): CA 62.139 62.139 61.145 0.994 RESID 6 (T): CB 69.788 69.788 69.565 0.223 RESID 7 (K): N 124.350 124.350 119.971 4.379 RESID 7 (K): HA 4.265 4.265 4.423 -0.158 RESID 7 (K): C 176.341 176.341 175.472 0.869 RESID 7 (K): CA 56.980 56.980 55.788 1.192 RESID 7 (K): CB 33.110 33.110 33.329 -0.219 RESID 7 (K): H 8.320 8.320 8.081 0.239 RESID 8 (K): N 123.170 123.170 120.879 2.291 RESID 8 (K): HA 4.253 4.253 4.547 -0.294 RESID 8 (K): C 176.083 176.083 176.094 -0.011 RESID 8 (K): CA 56.450 56.450 55.975 0.475 RESID 8 (K): CB 33.480 33.480 34.159 -0.679 RESID 8 (K): H 8.340 8.340 8.303 0.037 RESID 9 (Q): N 123.010 123.010 120.158 2.852 RESID 9 (Q): HA 4.289 4.289 4.498 -0.209 RESID 9 (Q): C 174.914 174.914 175.375 -0.461 RESID 9 (Q): CA 56.520 56.520 57.136 -0.616 RESID 9 (Q): CB 30.790 30.790 29.483 1.308 RESID 9 (Q): H 8.440 8.440 8.648 -0.208 RESID 10 (Q): N 121.180 121.180 120.007 1.173 RESID 10 (Q): HA 4.769 4.769 4.571 0.198 RESID 10 (Q): C 175.865 175.865 174.997 0.868 RESID 10 (Q): CA 55.580 55.580 54.744 0.836 RESID 10 (Q): CB 29.630 29.630 29.302 0.328 RESID 10 (Q): H 8.170 8.170 8.101 0.069 RESID 11 (Y): N 120.110 120.110 121.516 -1.406 RESID 11 (Y): HA 4.769 4.769 4.814 -0.045 RESID 11 (Y): C 174.319 174.319 172.823 1.496 RESID 11 (Y): CA 58.490 58.490 56.270 2.220 RESID 11 (Y): CB 39.350 39.350 40.337 -0.987 RESID 11 (Y): H 8.470 8.470 7.668 0.802 RESID 12 (V): N 117.030 117.030 120.592 -3.562 RESID 12 (V): HA 4.793 4.793 5.116 -0.323 RESID 12 (V): C 174.636 174.636 174.903 -0.267 RESID 12 (V): CA 60.730 60.730 60.835 -0.105 RESID 12 (V): CB 34.790 34.790 35.760 -0.969 RESID 12 (V): H 7.590 7.590 8.281 -0.691 RESID 13 (T): N 121.770 121.770 122.092 -0.322 RESID 13 (T): HA 4.615 4.615 4.775 -0.160 RESID 13 (T): C 173.030 173.030 172.682 0.348 RESID 13 (T): CA 61.540 61.540 61.005 0.535 RESID 13 (T): CB 71.050 71.050 70.780 0.270 RESID 13 (T): H 8.620 8.620 8.665 -0.045 RESID 14 (I): N 126.190 126.190 127.410 -1.220 RESID 14 (I): HA 4.781 4.781 4.313 0.468 RESID 14 (I): C 175.112 175.112 174.413 0.699 RESID 14 (I): CA 61.120 61.120 60.658 0.462 RESID 14 (I): CB 40.340 40.340 39.538 0.802 RESID 14 (I): H 8.890 8.890 8.593 0.297 RESID 15 (K): N 127.020 127.020 129.275 -2.255 RESID 15 (K): HA 4.734 4.734 4.567 0.167 RESID 15 (K): C 175.409 175.409 175.238 0.171 RESID 15 (K): CA 54.740 54.740 54.755 -0.015 RESID 15 (K): CB 35.430 35.430 32.248 3.182 RESID 15 (K): H 8.850 8.850 8.865 -0.015 RESID 16 (G): N 112.120 112.120 113.552 -1.432 RESID 16 (G): C 172.566 172.566 173.307 -0.741 RESID 16 (G): CA 45.560 45.560 45.351 0.209 RESID 16 (G): H 8.870 8.870 8.046 0.824 RESID 17 (T): N 114.520 114.520 119.581 -5.061 RESID 17 (T): HA 4.753 4.753 4.491 0.262 RESID 17 (T): CA 60.360 60.360 62.352 -1.992 RESID 17 (T): CB 72.040 72.040 69.617 2.423 RESID 17 (T): H 8.380 8.380 8.955 -0.575 RESID 19 (N): HA 4.778 4.778 4.789 -0.011 RESID 19 (N): C 174.616 174.616 173.656 0.960 RESID 19 (N): CA 53.700 53.700 52.175 1.525 RESID 19 (N): CB 39.018 39.018 39.808 -0.790 RESID 20 (G): N 108.600 108.600 107.871 0.729 RESID 20 (G): C 172.297 172.297 174.125 -1.828 RESID 20 (G): CA 46.310 46.310 45.236 1.075 RESID 20 (G): H 7.590 7.590 8.307 -0.717 RESID 21 (L): N 123.210 123.210 122.631 0.579 RESID 21 (L): HA 5.015 5.015 4.660 0.355 RESID 21 (L): C 176.202 176.202 174.824 1.378 RESID 21 (L): CA 54.090 54.090 55.356 -1.266 RESID 21 (L): CB 45.940 45.940 44.269 1.671 RESID 21 (L): H 8.760 8.760 8.155 0.605 RESID 22 (T): N 120.430 120.430 123.291 -2.861 RESID 22 (T): HA 5.191 5.191 5.024 0.167 RESID 22 (T): C 172.852 172.852 173.562 -0.710 RESID 22 (T): CA 61.850 61.850 61.730 0.119 RESID 22 (T): CB 69.800 69.800 68.529 1.270 RESID 22 (T): H 9.150 9.150 8.367 0.783 RESID 23 (L): N 127.110 127.110 122.773 4.337 RESID 23 (L): HA 4.910 4.910 5.532 -0.622 RESID 23 (L): C 174.200 174.200 174.332 -0.132 RESID 23 (L): CA 52.770 52.770 53.034 -0.264 RESID 23 (L): CB 44.220 44.220 46.075 -1.855 RESID 23 (L): H 8.870 8.870 8.478 0.392 RESID 24 (H): N 124.600 124.600 121.510 3.090 RESID 24 (H): HA 4.875 4.875 5.431 -0.556 RESID 24 (H): C 174.033 174.033 172.834 1.199 RESID 24 (H): CA 56.000 56.000 54.968 1.032 RESID 24 (H): CB 30.400 30.400 33.868 -3.469 RESID 24 (H): H 9.160 9.160 9.006 0.154 RESID 25 (L): N 125.950 125.950 128.023 -2.073 RESID 25 (L): HA 4.382 4.382 4.698 -0.316 RESID 25 (L): C 175.806 175.806 173.770 2.036 RESID 25 (L): CA 53.250 53.250 53.614 -0.364 RESID 25 (L): CB 41.030 41.030 45.826 -4.796 RESID 25 (L): H 8.420 8.420 8.067 0.353 RESID 26 (D): N 126.170 126.170 125.953 0.217 RESID 26 (D): HA 4.344 4.344 4.887 -0.543 RESID 26 (D): C 176.302 176.302 174.082 2.220 RESID 26 (D): CA 56.480 56.480 53.488 2.992 RESID 26 (D): CB 43.880 43.880 41.506 2.374 RESID 26 (D): H 8.630 8.630 7.965 0.665 RESID 27 (D): N 122.430 122.430 120.859 1.571 RESID 27 (D): HA 4.540 4.540 5.046 -0.506 RESID 27 (D): C 176.381 176.381 173.706 2.675 RESID 27 (D): CA 54.060 54.060 52.448 1.612 RESID 27 (D): CB 40.820 40.820 45.431 -4.611 RESID 27 (D): H 8.150 8.150 7.640 0.510 RESID 28 (A): N 123.520 123.520 121.694 1.826 RESID 28 (A): HA 4.600 4.600 4.666 -0.066 RESID 28 (A): C 178.324 178.324 176.644 1.680 RESID 28 (A): CA 52.860 52.860 51.556 1.304 RESID 28 (A): CB 20.790 20.790 20.988 -0.198 RESID 28 (A): H 8.480 8.480 8.386 0.094 RESID 29 (C): N 115.580 115.580 118.037 -2.457 RESID 29 (C): HA 4.680 4.680 4.129 0.551 RESID 29 (C): C 174.696 174.696 174.029 0.667 RESID 29 (C): CA 56.060 56.060 59.755 -3.695 RESID 29 (C): CB 29.050 29.050 27.282 1.768 RESID 29 (C): H 7.510 7.510 8.829 -1.319 RESID 30 (S): N 119.090 119.090 113.719 5.371 RESID 30 (S): HA 4.500 4.500 4.755 -0.255 RESID 30 (S): CA 58.370 58.370 58.114 0.256 RESID 30 (S): CB 64.170 64.170 64.170 0.000 RESID 30 (S): H 9.170 9.170 7.450 1.720 RESID 31 (F): HA 4.041 4.041 4.789 -0.748 RESID 31 (F): C 176.440 176.440 175.103 1.337 RESID 31 (F): CA 62.491 62.491 57.499 4.992 RESID 31 (F): CB 39.018 39.018 41.150 -2.131 RESID 32 (D): N 116.020 116.020 128.966 -12.946 RESID 32 (D): HA 4.139 4.139 4.599 -0.460 RESID 32 (D): C 178.978 178.978 176.612 2.366 RESID 32 (D): CA 57.670 57.670 54.495 3.175 RESID 32 (D): CB 40.290 40.290 39.216 1.074 RESID 32 (D): H 8.370 8.370 8.801 -0.431 RESID 33 (E): N 120.170 120.170 121.550 -1.380 RESID 33 (E): HA 4.149 4.149 4.200 -0.051 RESID 33 (E): C 179.256 179.256 177.987 1.269 RESID 33 (E): CA 58.810 58.810 59.318 -0.507 RESID 33 (E): CB 29.510 29.510 29.465 0.045 RESID 33 (E): H 7.560 7.560 8.457 -0.897 RESID 34 (L): N 121.930 121.930 119.948 1.982 RESID 34 (L): HA 3.755 3.755 4.235 -0.480 RESID 34 (L): C 178.205 178.205 179.100 -0.895 RESID 34 (L): CA 57.910 57.910 57.157 0.753 RESID 34 (L): CB 41.980 41.980 41.159 0.821 RESID 34 (L): H 7.730 7.730 8.232 -0.502 RESID 35 (L): N 118.190 118.190 120.309 -2.119 RESID 35 (L): HA 3.575 3.575 3.994 -0.419 RESID 35 (L): C 179.295 179.295 178.431 0.864 RESID 35 (L): CA 57.990 57.990 57.926 0.064 RESID 35 (L): CB 40.900 40.900 41.984 -1.084 RESID 35 (L): H 7.880 7.880 7.469 0.411 RESID 36 (D): N 118.760 118.760 118.895 -0.135 RESID 36 (D): HA 4.308 4.308 4.338 -0.030 RESID 36 (D): C 178.819 178.819 178.711 0.108 RESID 36 (D): CA 57.570 57.570 57.955 -0.385 RESID 36 (D): CB 41.500 41.500 40.539 0.961 RESID 36 (D): H 7.580 7.580 8.740 -1.160 RESID 37 (G): N 107.520 107.520 108.185 -0.665 RESID 37 (G): C 176.678 176.678 176.673 0.005 RESID 37 (G): CA 47.340 47.340 47.205 0.135 RESID 37 (G): H 8.210 8.210 7.985 0.225 RESID 38 (L): N 123.680 123.680 122.557 1.123 RESID 38 (L): HA 4.007 4.007 4.200 -0.193 RESID 38 (L): C 177.769 177.769 178.734 -0.965 RESID 38 (L): CA 57.970 57.970 56.972 0.998 RESID 38 (L): CB 42.250 42.250 40.879 1.371 RESID 38 (L): H 8.800 8.800 7.578 1.222 RESID 39 (Q): N 118.840 118.840 120.508 -1.668 RESID 39 (Q): HA 3.887 3.887 3.935 -0.048 RESID 39 (Q): C 178.443 178.443 178.541 -0.098 RESID 39 (Q): CA 59.450 59.450 59.967 -0.517 RESID 39 (Q): CB 28.400 28.400 28.485 -0.086 RESID 39 (Q): H 8.460 8.460 8.828 -0.368 RESID 40 (N): N 116.110 116.110 117.802 -1.692 RESID 40 (N): HA 4.488 4.488 4.512 -0.024 RESID 40 (N): C 177.491 177.491 177.849 -0.358 RESID 40 (N): CA 56.330 56.330 55.755 0.575 RESID 40 (N): CB 39.230 39.230 38.653 0.577 RESID 40 (N): H 7.810 7.810 8.520 -0.710 RESID 41 (M): N 119.840 119.840 120.470 -0.630 RESID 41 (M): HA 4.344 4.344 4.165 0.179 RESID 41 (M): C 177.551 177.551 177.423 0.128 RESID 41 (M): CA 58.140 58.140 59.186 -1.046 RESID 41 (M): CB 32.600 32.600 32.866 -0.266 RESID 41 (M): H 8.060 8.060 7.452 0.608 RESID 42 (L): N 116.680 116.680 119.790 -3.110 RESID 42 (L): HA 4.236 4.236 3.920 0.316 RESID 42 (L): C 177.055 177.055 179.136 -2.081 RESID 42 (L): CA 55.850 55.850 58.002 -2.152 RESID 42 (L): CB 41.490 41.490 41.583 -0.093 RESID 42 (L): H 8.280 8.280 8.731 -0.451 RESID 43 (S): N 113.420 113.420 113.276 0.144 RESID 43 (S): HA 4.452 4.452 4.269 0.183 RESID 43 (S): C 174.755 174.755 175.269 -0.514 RESID 43 (S): CA 59.340 59.340 61.706 -2.366 RESID 43 (S): CB 63.580 63.580 63.296 0.284 RESID 43 (S): H 7.650 7.650 7.869 -0.219 RESID 44 (I): N 120.390 120.390 117.389 3.001 RESID 44 (I): HA 4.188 4.188 4.108 0.080 RESID 44 (I): C 176.440 176.440 176.502 -0.062 RESID 44 (I): CA 61.500 61.500 61.950 -0.450 RESID 44 (I): CB 38.640 38.640 38.658 -0.018 RESID 44 (I): H 7.590 7.590 7.379 0.211 RESID 45 (E): N 118.850 118.850 119.792 -0.942 RESID 45 (E): HA 4.272 4.272 4.310 -0.038 RESID 45 (E): C 176.698 176.698 176.805 -0.107 RESID 45 (E): CA 61.950 61.950 57.698 4.252 RESID 45 (E): CB 29.840 29.840 31.422 -1.582 RESID 45 (E): H 8.200 8.200 8.049 0.151 RESID 46 (Q): N 118.260 118.260 118.651 -0.391 RESID 46 (Q): HA 4.212 4.212 4.509 -0.297 RESID 46 (Q): C 176.361 176.361 174.097 2.264 RESID 46 (Q): CA 56.770 56.770 55.621 1.149 RESID 46 (Q): CB 28.920 28.920 29.515 -0.595 RESID 46 (Q): H 8.270 8.270 8.303 -0.033 RESID 47 (Y): N 117.690 117.690 119.871 -2.181 RESID 47 (Y): HA 4.701 4.701 4.903 -0.202 RESID 47 (Y): C 175.588 175.588 174.050 1.538 RESID 47 (Y): CA 58.290 58.290 56.583 1.707 RESID 47 (Y): CB 39.250 39.250 39.044 0.207 RESID 47 (Y): H 7.980 7.980 8.187 -0.207 RESID 48 (T): N 108.930 108.930 116.737 -7.807 RESID 48 (T): HA 4.464 4.464 4.358 0.106 RESID 48 (T): C 176.381 176.381 173.604 2.777 RESID 48 (T): CA 61.150 61.150 60.247 0.903 RESID 48 (T): CB 70.190 70.190 70.939 -0.749 RESID 48 (T): H 7.570 7.570 7.050 0.520 RESID 49 (D): N 121.350 121.350 125.856 -4.506 RESID 49 (D): HA 4.752 4.752 4.592 0.160 RESID 49 (D): C 177.015 177.015 176.496 0.519 RESID 49 (D): CA 53.710 53.710 54.406 -0.696 RESID 49 (D): CB 41.200 41.200 43.356 -2.156 RESID 49 (D): H 8.100 8.100 9.168 -1.068 RESID 50 (G): N 112.360 112.360 107.443 4.917 RESID 50 (G): C 175.449 175.449 175.527 -0.078 RESID 50 (G): CA 46.000 46.000 45.370 0.630 RESID 50 (G): H 9.080 9.080 8.344 0.736 RESID 51 (K): N 119.510 119.510 121.023 -1.513 RESID 51 (K): HA 4.200 4.200 4.540 -0.340 RESID 51 (K): C 177.214 177.214 176.995 0.219 RESID 51 (K): CA 56.540 56.540 56.044 0.496 RESID 51 (K): CB 31.420 31.420 34.324 -2.904 RESID 51 (K): H 8.590 8.590 8.676 -0.086 RESID 52 (G): N 108.180 108.180 110.140 -1.960 RESID 52 (G): C 174.279 174.279 172.714 1.565 RESID 52 (G): CA 45.450 45.450 45.188 0.262 RESID 52 (G): H 8.670 8.670 8.072 0.598 RESID 53 (Q): N 120.010 120.010 121.705 -1.695 RESID 53 (Q): HA 4.440 4.440 4.272 0.168 RESID 53 (Q): C 175.001 175.001 175.068 -0.067 RESID 53 (Q): CA 54.580 54.580 55.184 -0.604 RESID 53 (Q): CB 30.330 30.330 29.018 1.312 RESID 53 (Q): H 7.860 7.860 8.487 -0.627 RESID 54 (K): N 120.420 120.420 127.489 -7.069 RESID 54 (K): HA 4.704 4.704 4.574 0.130 RESID 54 (K): C 176.753 176.753 175.566 1.187 RESID 54 (K): CA 55.830 55.830 56.162 -0.332 RESID 54 (K): CB 33.850 33.850 33.074 0.776 RESID 54 (K): H 8.250 8.250 8.593 -0.343 RESID 55 (I): N 125.360 125.360 130.103 -4.743 RESID 55 (I): HA 4.169 4.169 4.710 -0.541 RESID 55 (I): C 174.405 174.405 174.508 -0.103 RESID 55 (I): CA 60.350 60.350 60.607 -0.257 RESID 55 (I): CB 39.690 39.690 38.499 1.191 RESID 55 (I): H 9.050 9.050 9.268 -0.218 RESID 56 (S): N 121.850 121.850 123.829 -1.979 RESID 56 (S): HA 4.480 4.480 5.252 -0.772 RESID 56 (S): C 174.105 174.105 173.369 0.736 RESID 56 (S): CA 57.410 57.410 56.479 0.931 RESID 56 (S): CB 64.080 64.080 64.503 -0.423 RESID 56 (S): H 8.330 8.330 8.738 -0.408 RESID 57 (V): N 123.190 123.190 127.098 -3.908 RESID 57 (V): HA 4.861 4.861 4.318 0.543 RESID 57 (V): C 174.869 174.869 174.712 0.157 RESID 57 (V): CA 61.130 61.130 62.048 -0.918 RESID 57 (V): CB 33.600 33.600 32.033 1.567 RESID 57 (V): H 8.680 8.680 8.333 0.347 RESID 58 (H): N 129.590 129.590 127.964 1.626 RESID 58 (H): HA 5.076 5.076 5.208 -0.132 RESID 58 (H): C 174.351 174.351 174.769 -0.418 RESID 58 (H): CA 54.420 54.420 54.378 0.042 RESID 58 (H): CB 31.720 31.720 30.486 1.234 RESID 58 (H): H 9.050 9.050 8.420 0.630 RESID 59 (V): N 125.260 125.260 121.814 3.446 RESID 59 (V): HA 4.408 4.408 4.350 0.058 RESID 59 (V): C 174.460 174.460 175.808 -1.348 RESID 59 (V): CA 62.370 62.370 61.392 0.977 RESID 59 (V): CB 32.760 32.760 30.749 2.011 RESID 59 (V): H 8.800 8.800 8.415 0.385 RESID 60 (K): N 128.520 128.520 128.023 0.497 RESID 60 (K): HA 4.909 4.909 4.464 0.445 RESID 60 (K): C 175.825 175.825 175.933 -0.108 RESID 60 (K): CA 54.450 54.450 54.857 -0.407 RESID 60 (K): CB 32.490 32.490 30.380 2.110 RESID 60 (K): H 9.040 9.040 8.151 0.889 RESID 61 (L): N 121.430 121.430 119.942 1.488 RESID 61 (L): HA 4.527 4.527 4.800 -0.273 RESID 61 (L): C 178.910 178.910 178.216 0.694 RESID 61 (L): CA 54.410 54.410 55.898 -1.488 RESID 61 (L): CB 44.330 44.330 43.005 1.325 RESID 61 (L): H 8.700 8.700 7.757 0.943 RESID 62 (G): N 110.520 110.520 104.298 6.222 RESID 62 (G): C 175.350 175.350 174.156 1.194 RESID 62 (G): CA 46.710 46.710 45.277 1.433 RESID 62 (G): H 9.060 9.060 8.135 0.925 RESID 63 (N): N 127.090 127.090 123.019 4.071 RESID 63 (N): HA 4.778 4.778 4.069 0.709 RESID 63 (N): C 174.214 174.214 175.269 -1.055 RESID 63 (N): CA 52.910 52.910 52.609 0.301 RESID 63 (N): CB 38.100 38.100 37.537 0.563 RESID 63 (N): H 10.390 10.390 8.506 1.884 RESID 64 (R): N 121.850 121.850 120.341 1.509 RESID 64 (R): HA 4.265 4.265 4.193 0.072 RESID 64 (R): C 174.214 174.214 176.852 -2.638 RESID 64 (R): CA 56.330 56.330 56.826 -0.496 RESID 64 (R): CB 33.860 33.860 30.550 3.310 RESID 64 (R): H 7.520 7.520 7.158 0.362 RESID 65 (F): N 127.760 127.760 116.081 11.679 RESID 65 (F): HA 4.503 4.503 4.066 0.437 RESID 65 (F): C 176.508 176.508 174.813 1.695 RESID 65 (F): CA 56.760 56.760 58.201 -1.441 RESID 65 (F): CB 40.430 40.430 36.403 4.027 RESID 65 (F): H 8.580 8.580 7.146 1.434 RESID 66 (L): N 125.260 125.260 119.727 5.533 RESID 66 (L): HA 4.288 4.288 4.062 0.226 RESID 66 (L): C 176.508 176.508 177.437 -0.929 RESID 66 (L): CA 53.080 53.080 54.861 -1.782 RESID 66 (L): CB 43.170 43.170 43.051 0.119 RESID 66 (L): H 8.040 8.040 7.655 0.385 RESID 67 (Y): N 120.480 120.480 125.268 -4.788 RESID 67 (Y): HA 4.515 4.515 4.479 0.036 RESID 67 (Y): C 177.791 177.791 176.196 1.595 RESID 67 (Y): CA 58.120 58.120 57.771 0.349 RESID 67 (Y): CB 39.320 39.320 36.109 3.211 RESID 67 (Y): H 7.880 7.880 8.571 -0.691 RESID 68 (K): N 125.020 125.020 121.238 3.782 RESID 68 (K): HA 4.034 4.034 4.269 -0.235 RESID 68 (K): C 178.364 178.364 177.935 0.429 RESID 68 (K): CA 60.130 60.130 59.022 1.108 RESID 68 (K): CB 32.150 32.150 32.256 -0.106 RESID 68 (K): H 9.120 9.120 8.227 0.893 RESID 69 (E): N 116.430 116.430 120.152 -3.722 RESID 69 (E): HA 4.133 4.133 4.031 0.102 RESID 69 (E): C 179.538 179.538 178.480 1.058 RESID 69 (E): CA 60.030 60.030 59.170 0.860 RESID 69 (E): CB 28.560 28.560 29.054 -0.494 RESID 69 (E): H 9.460 9.460 8.569 0.891 RESID 70 (Q): N 117.670 117.670 117.181 0.489 RESID 70 (Q): HA 4.120 4.120 4.126 -0.006 RESID 70 (Q): C 177.955 177.955 178.831 -0.876 RESID 70 (Q): CA 57.950 57.950 58.630 -0.680 RESID 70 (Q): CB 29.290 29.290 28.388 0.902 RESID 70 (Q): H 7.000 7.000 8.308 -1.308 RESID 71 (E): N 120.850 120.850 119.323 1.527 RESID 71 (E): HA 3.668 3.668 4.200 -0.532 RESID 71 (E): C 179.429 179.429 178.993 0.436 RESID 71 (E): CA 60.620 60.620 58.890 1.730 RESID 71 (E): CB 29.660 29.660 29.201 0.459 RESID 71 (E): H 8.080 8.080 7.600 0.480 RESID 72 (E): N 119.670 119.670 121.411 -1.741 RESID 72 (E): HA 4.038 4.038 3.913 0.125 RESID 72 (E): C 178.446 178.446 178.609 -0.163 RESID 72 (E): CA 59.690 59.690 59.979 -0.289 RESID 72 (E): CB 29.350 29.350 29.643 -0.293 RESID 72 (E): H 8.390 8.390 8.637 -0.247 RESID 73 (Q): N 119.030 119.030 117.793 1.237 RESID 73 (Q): HA 4.110 4.110 4.034 0.076 RESID 73 (Q): C 179.320 179.320 178.014 1.306 RESID 73 (Q): CA 59.470 59.470 58.554 0.916 RESID 73 (Q): CB 29.480 29.480 28.013 1.467 RESID 73 (Q): H 7.730 7.730 8.383 -0.653 RESID 74 (L): N 119.760 119.760 114.056 5.704 RESID 74 (L): HA 3.918 3.918 4.469 -0.551 RESID 74 (L): C 177.818 177.818 178.910 -1.092 RESID 74 (L): CA 58.720 58.720 57.025 1.695 RESID 74 (L): CB 42.890 42.890 41.697 1.192 RESID 74 (L): H 8.290 8.290 7.316 0.974 RESID 75 (T): N 113.520 113.520 116.971 -3.451 RESID 75 (T): HA 3.680 3.680 3.975 -0.295 RESID 75 (T): C 176.480 176.480 176.377 0.103 RESID 75 (T): CA 66.990 66.990 67.518 -0.528 RESID 75 (T): CB 68.640 68.640 68.246 0.394 RESID 75 (T): H 8.450 8.450 8.349 0.101 RESID 76 (E): N 121.340 121.340 120.905 0.435 RESID 76 (E): HA 4.014 4.014 4.043 -0.029 RESID 76 (E): C 178.965 178.965 178.678 0.287 RESID 76 (E): CA 59.190 59.190 59.229 -0.039 RESID 76 (E): CB 29.590 29.590 29.177 0.413 RESID 76 (E): H 8.330 8.330 8.329 0.002 RESID 77 (L): N 120.170 120.170 119.056 1.114 RESID 77 (L): HA 3.955 3.955 4.130 -0.175 RESID 77 (L): C 180.057 180.057 178.779 1.278 RESID 77 (L): CA 58.510 58.510 57.910 0.600 RESID 77 (L): CB 42.716 42.716 42.073 0.643 RESID 77 (L): H 7.560 7.560 7.463 0.097 RESID 78 (I): N 119.930 119.930 118.034 1.896 RESID 78 (I): HA 3.429 3.429 4.009 -0.580 RESID 78 (I): C 176.043 176.043 177.343 -1.300 RESID 78 (I): CA 65.740 65.740 62.205 3.535 RESID 78 (I): CB 37.960 37.960 37.909 0.051 RESID 78 (I): H 7.740 7.740 7.517 0.223 RESID 79 (A): N 116.940 116.940 124.215 -7.275 RESID 79 (A): HA 4.229 4.229 4.060 0.169 RESID 79 (A): C 178.719 178.719 179.693 -0.974 RESID 79 (A): CA 53.390 53.390 55.288 -1.898 RESID 79 (A): CB 18.500 18.500 17.873 0.627 RESID 79 (A): H 8.210 8.210 8.300 -0.090 RESID 80 (S): N 113.260 113.260 113.528 -0.268 RESID 80 (S): HA 4.253 4.253 4.305 -0.052 RESID 80 (S): C 174.869 174.869 175.217 -0.348 RESID 80 (S): CA 60.550 60.550 60.655 -0.105 RESID 80 (S): CB 63.130 63.130 63.332 -0.202 RESID 80 (S): H 7.600 7.600 7.971 -0.371 RESID 81 (K): N 123.510 123.510 118.170 5.340 RESID 81 (K): HA 4.527 4.527 4.651 -0.124 RESID 81 (K): C 176.289 176.289 175.418 0.871 RESID 81 (K): CA 54.000 54.000 55.473 -1.473 RESID 81 (K): CB 30.440 30.440 33.062 -2.622 RESID 81 (K): H 7.690 7.690 7.755 -0.065 RESID 82 (K): N 120.760 120.760 121.068 -0.308 RESID 82 (K): HA 4.539 4.539 4.258 0.281 RESID 82 (K): C 176.835 176.835 175.860 0.975 RESID 82 (K): CA 59.090 59.090 56.801 2.289 RESID 82 (K): CB 32.330 32.330 30.477 1.853 RESID 82 (K): H 8.190 8.190 7.589 0.601 RESID 83 (D): N 117.280 117.280 120.683 -3.403 RESID 83 (D): HA 4.659 4.659 4.496 0.163 RESID 83 (D): C 174.460 174.460 176.490 -2.030 RESID 83 (D): CA 55.390 55.390 55.280 0.110 RESID 83 (D): CB 40.680 40.680 41.273 -0.593 RESID 83 (D): H 8.670 8.670 8.273 0.397 RESID 84 (L): N 117.780 117.780 119.070 -1.290 RESID 84 (L): HA 5.100 5.100 4.073 1.027 RESID 84 (L): C 176.753 176.753 178.301 -1.548 RESID 84 (L): CA 54.560 54.560 54.096 0.464 RESID 84 (L): CB 43.690 43.690 41.763 1.927 RESID 84 (L): H 7.640 7.640 7.586 0.054 RESID 85 (F): N 117.610 117.610 120.051 -2.441 RESID 85 (F): HA 4.754 4.754 4.560 0.194 RESID 85 (F): C 173.204 173.204 174.429 -1.225 RESID 85 (F): CA 56.400 56.400 57.529 -1.129 RESID 85 (F): CB 42.000 42.000 37.021 4.979 RESID 85 (F): H 8.280 8.280 8.285 -0.005 RESID 86 (V): N 123.600 123.600 121.673 1.927 RESID 86 (V): HA 3.882 3.882 5.250 -1.368 RESID 86 (V): C 174.651 174.651 175.442 -0.791 RESID 86 (V): CA 63.640 63.640 60.465 3.175 RESID 86 (V): CB 31.440 31.440 33.985 -2.545 RESID 86 (V): H 8.880 8.880 8.004 0.876 RESID 87 (H): N 130.690 130.690 128.587 2.103 RESID 87 (H): HA 4.420 4.420 4.875 -0.455 RESID 87 (H): C 175.497 175.497 173.958 1.539 RESID 87 (H): CA 58.090 58.090 55.792 2.298 RESID 87 (H): CB 32.870 32.870 32.176 0.694 RESID 87 (H): H 9.320 9.320 9.256 0.064 RESID 88 (S): N 109.280 109.280 122.231 -12.951 RESID 88 (S): HA 4.503 4.503 5.129 -0.626 RESID 88 (S): C 172.248 172.248 173.101 -0.853 RESID 88 (S): CA 57.560 57.560 57.693 -0.133 RESID 88 (S): CB 64.890 64.890 64.397 0.493 RESID 88 (S): H 7.370 7.370 8.524 -1.154 RESID 89 (I): N 122.260 122.260 125.876 -3.616 RESID 89 (I): HA 4.265 4.265 4.517 -0.252 RESID 89 (I): C 174.569 174.569 173.045 1.524 RESID 89 (I): CA 61.110 61.110 60.067 1.043 RESID 89 (I): CB 39.960 39.960 41.375 -1.415 RESID 89 (I): H 8.400 8.400 9.058 -0.658 RESID 90 (D): N 126.690 126.690 126.526 0.164 RESID 90 (D): HA 5.064 5.064 5.274 -0.210 RESID 90 (D): C 174.469 174.469 175.728 -1.259 RESID 90 (D): CA 53.600 53.600 52.555 1.045 RESID 90 (D): CB 44.230 44.230 43.041 1.189 RESID 90 (D): H 8.800 8.800 8.535 0.265 RESID 91 (S): N 116.760 116.760 112.801 3.959 RESID 91 (S): HA 4.781 4.781 4.711 0.070 RESID 91 (S): C 173.164 173.164 174.005 -0.841 RESID 91 (S): CA 57.430 57.430 57.296 0.134 RESID 91 (S): CB 65.250 65.250 63.049 2.201 RESID 91 (S): H 8.500 8.500 8.406 0.094 RESID 92 (E): N 123.420 123.420 121.324 2.096 RESID 92 (E): HA 4.355 4.355 4.115 0.240 RESID 92 (E): C 176.419 176.419 175.926 0.493 RESID 92 (E): CA 56.250 56.250 56.130 0.120 RESID 92 (E): CB 30.730 30.730 30.504 0.226 RESID 92 (E): H 8.620 8.620 8.928 -0.308 RESID 93 (V): N 122.090 122.090 119.071 3.019 RESID 93 (V): HA 4.105 4.105 4.207 -0.102 RESID 93 (V): CA 62.240 62.240 62.837 -0.597 RESID 93 (V): CB 32.860 32.860 32.577 0.283 RESID 93 (V): H 8.220 8.220 8.522 -0.302 RESID 96 (K): HA 4.079 4.079 4.526 -0.447 RESID 96 (K): C 176.053 176.053 175.357 0.696 RESID 96 (K): CA 62.497 62.497 55.552 6.945 RESID 96 (K): CB 32.776 32.776 33.563 -0.787 RESID 97 (K): N 126.170 126.170 121.613 4.557 RESID 97 (K): HA 4.300 4.300 4.514 -0.214 RESID 97 (K): C 176.665 176.665 176.582 0.083 RESID 97 (K): CA 56.730 56.730 56.664 0.066 RESID 97 (K): CB 33.020 33.020 33.319 -0.299 RESID 97 (K): H 8.500 8.500 8.512 -0.012 RESID 98 (E): N 122.020 122.020 127.633 -5.613 RESID 98 (E): HA 4.226 4.226 4.361 -0.135 RESID 98 (E): C 176.382 176.382 175.702 0.680 RESID 98 (E): CA 56.890 56.890 56.052 0.838 RESID 98 (E): CB 30.410 30.410 28.171 2.239 RESID 98 (E): H 8.470 8.470 8.912 -0.442 RESID 99 (A): N 124.770 124.770 123.924 0.846 RESID 99 (A): HA 4.281 4.281 4.519 -0.238 RESID 99 (A): C 177.723 177.723 176.795 0.928 RESID 99 (A): CA 52.880 52.880 51.762 1.118 RESID 99 (A): CB 19.320 19.320 18.826 0.494 RESID 99 (A): H 8.310 8.310 7.716 0.594 RESID 100 (Q): N 119.190 119.190 121.835 -2.645 RESID 100 (Q): HA 4.266 4.266 4.540 -0.274 RESID 100 (Q): CA 56.000 56.000 55.136 0.864 RESID 100 (Q): CB 29.970 29.970 31.213 -1.243 RESID 100 (Q): H 8.280 8.280 8.267 0.013 RESID 101 (Q): N 120.421 120.421 124.364 -3.943 RESID 101 (Q): HA 4.650 4.650 4.408 0.242 RESID 101 (Q): C 175.725 175.725 175.392 0.333 RESID 101 (Q): CA 56.073 56.073 55.698 0.375 RESID 101 (Q): CB 29.524 29.524 28.159 1.365 RESID 101 (Q): H 8.114 8.114 8.604 -0.490 RESID 102 (I): N 122.940 122.940 124.258 -1.318 RESID 102 (I): HA 4.119 4.119 4.358 -0.239 RESID 102 (I): C 175.916 175.916 174.626 1.290 RESID 102 (I): CA 61.260 61.260 61.637 -0.377 RESID 102 (I): CB 38.790 38.790 39.437 -0.647 RESID 102 (I): H 8.240 8.240 7.875 0.365 RESID 103 (R): N 125.780 125.780 127.127 -1.347 RESID 103 (R): HA 4.369 4.369 4.709 -0.340 RESID 103 (R): C 175.752 175.752 175.156 0.596 RESID 103 (R): CA 55.940 55.940 55.423 0.516 RESID 103 (R): CB 31.340 31.340 32.209 -0.869 RESID 103 (R): H 8.400 8.400 8.392 0.008 RESID 104 (E): N 123.840 123.840 120.143 3.697 RESID 104 (E): HA 4.296 4.296 4.448 -0.152 RESID 104 (E): C 175.314 175.314 175.826 -0.512 RESID 104 (E): CA 56.430 56.430 56.278 0.152 RESID 104 (E): CB 30.560 30.560 30.087 0.473 RESID 104 (E): H 8.510 8.510 8.790 -0.280 N HA C CA CB H RESID 7 (K): 4.379 -0.158 0.869 1.192 -0.219 0.239 RESID 8 (K): 2.291 -0.294 -0.011 0.475 -0.679 0.037 RESID 9 (Q): 2.852 -0.209 -0.461 -0.616 1.308 -0.208 RESID 10 (Q): 1.173 0.198 0.868 0.836 0.328 0.069 RESID 11 (Y): -1.406 -0.045 1.496 2.220 -0.987 0.802 RESID 12 (V): -3.562 -0.323 -0.267 -0.105 -0.969 -0.691 RESID 13 (T): -0.322 -0.160 0.348 0.535 0.270 -0.045 RESID 14 (I): -1.220 0.468 0.699 0.462 0.802 0.297 RESID 15 (K): -2.255 0.167 0.171 -0.015 3.182 -0.015 RESID 16 (G): -1.432 ----- -0.741 0.209 ----- 0.824 RESID 17 (T): -5.061 0.262 ----- -1.992 2.423 -0.575 RESID 19 (N): ----- -0.011 0.960 1.525 -0.790 ----- RESID 20 (G): 0.729 ----- -1.828 1.075 ----- -0.717 RESID 21 (L): 0.579 0.355 1.378 -1.266 1.671 0.605 RESID 22 (T): -2.861 0.167 -0.710 0.119 1.270 0.783 RESID 23 (L): 4.337 -0.622 -0.132 -0.264 -1.855 0.392 RESID 24 (H): 3.090 -0.556 1.199 1.032 -3.469 0.154 RESID 25 (L): -2.073 -0.316 2.036 -0.364 -4.796 0.353 RESID 26 (D): 0.217 -0.543 2.220 2.992 2.374 0.665 RESID 27 (D): 1.571 -0.506 2.675 1.612 -4.611 0.510 RESID 28 (A): 1.826 -0.066 1.680 1.304 -0.198 0.094 RESID 29 (C): -2.457 0.551 0.667 -3.695 1.768 -1.319 RESID 30 (S): 5.371 -0.255 ----- 0.256 0.000 1.720 RESID 31 (F): ----- -0.748 1.337 4.992 -2.131 ----- RESID 32 (D): -12.946 -0.460 2.366 3.175 1.074 -0.431 RESID 33 (E): -1.380 -0.051 1.269 -0.507 0.045 -0.897 RESID 34 (L): 1.982 -0.480 -0.895 0.753 0.821 -0.502 RESID 35 (L): -2.119 -0.419 0.864 0.064 -1.084 0.411 RESID 36 (D): -0.135 -0.030 0.108 -0.385 0.961 -1.160 RESID 37 (G): -0.665 ----- 0.005 0.135 ----- 0.225 RESID 38 (L): 1.123 -0.193 -0.965 0.998 1.371 1.222 RESID 39 (Q): -1.668 -0.048 -0.098 -0.517 -0.086 -0.368 RESID 40 (N): -1.692 -0.024 -0.358 0.575 0.577 -0.710 RESID 41 (M): -0.630 0.179 0.128 -1.046 -0.266 0.608 RESID 42 (L): -3.110 0.316 -2.081 -2.152 -0.093 -0.451 RESID 43 (S): 0.144 0.183 -0.514 -2.366 0.284 -0.219 RESID 44 (I): 3.001 0.080 -0.062 -0.450 -0.018 0.211 RESID 45 (E): -0.942 -0.038 -0.107 4.252 -1.582 0.151 RESID 46 (Q): -0.391 -0.297 2.264 1.149 -0.595 -0.033 RESID 47 (Y): -2.181 -0.202 1.538 1.707 0.207 -0.207 RESID 48 (T): -7.807 0.106 2.777 0.903 -0.749 0.520 RESID 49 (D): -4.506 0.160 0.519 -0.696 -2.156 -1.068 RESID 50 (G): 4.917 ----- -0.078 0.630 ----- 0.736 RESID 51 (K): -1.513 -0.340 0.219 0.496 -2.904 -0.086 RESID 52 (G): -1.960 ----- 1.565 0.262 ----- 0.598 RESID 53 (Q): -1.695 0.168 -0.067 -0.604 1.312 -0.627 RESID 54 (K): -7.069 0.130 1.187 -0.332 0.776 -0.343 RESID 55 (I): -4.743 -0.541 -0.103 -0.257 1.191 -0.218 RESID 56 (S): -1.979 -0.772 0.736 0.931 -0.423 -0.408 RESID 57 (V): -3.908 0.543 0.157 -0.918 1.567 0.347 RESID 58 (H): 1.626 -0.132 -0.418 0.042 1.234 0.630 RESID 59 (V): 3.446 0.058 -1.348 0.977 2.011 0.385 RESID 60 (K): 0.497 0.445 -0.108 -0.407 2.110 0.889 RESID 61 (L): 1.488 -0.273 0.694 -1.488 1.325 0.943 RESID 62 (G): 6.222 ----- 1.194 1.433 ----- 0.925 RESID 63 (N): 4.071 0.709 -1.055 0.301 0.563 1.884 RESID 64 (R): 1.509 0.072 -2.638 -0.496 3.310 0.362 RESID 65 (F): 11.679 0.437 1.695 -1.441 4.027 1.434 RESID 66 (L): 5.533 0.226 -0.929 -1.782 0.119 0.385 RESID 67 (Y): -4.788 0.036 1.595 0.349 3.211 -0.691 RESID 68 (K): 3.782 -0.235 0.429 1.108 -0.106 0.893 RESID 69 (E): -3.722 0.102 1.058 0.860 -0.494 0.891 RESID 70 (Q): 0.489 -0.006 -0.876 -0.680 0.902 -1.308 RESID 71 (E): 1.527 -0.532 0.436 1.730 0.459 0.480 RESID 72 (E): -1.741 0.125 -0.163 -0.289 -0.293 -0.247 RESID 73 (Q): 1.237 0.076 1.306 0.916 1.467 -0.653 RESID 74 (L): 5.704 -0.551 -1.092 1.695 1.192 0.974 RESID 75 (T): -3.451 -0.295 0.103 -0.528 0.394 0.101 RESID 76 (E): 0.435 -0.029 0.287 -0.039 0.413 0.002 RESID 77 (L): 1.114 -0.175 1.278 0.600 0.643 0.097 RESID 78 (I): 1.896 -0.580 -1.300 3.535 0.051 0.223 RESID 79 (A): -7.275 0.169 -0.974 -1.898 0.627 -0.090 RESID 80 (S): -0.268 -0.052 -0.348 -0.105 -0.202 -0.371 RESID 81 (K): 5.340 -0.124 0.871 -1.473 -2.622 -0.065 RESID 82 (K): -0.308 0.281 0.975 2.289 1.853 0.601 RESID 83 (D): -3.403 0.163 -2.030 0.110 -0.593 0.397 RESID 84 (L): -1.290 1.027 -1.548 0.464 1.927 0.054 RESID 85 (F): -2.441 0.194 -1.225 -1.129 4.979 -0.005 RESID 86 (V): 1.927 -1.368 -0.791 3.175 -2.545 0.876 RESID 87 (H): 2.103 -0.455 1.539 2.298 0.694 0.064 RESID 88 (S): -12.951 -0.626 -0.853 -0.133 0.493 -1.154 RESID 89 (I): -3.616 -0.252 1.524 1.043 -1.415 -0.658 RESID 90 (D): 0.164 -0.210 -1.259 1.045 1.189 0.265 RESID 91 (S): 3.959 0.070 -0.841 0.134 2.201 0.094 RESID 92 (E): 2.096 0.240 0.493 0.120 0.226 -0.308 RESID 93 (V): 3.019 -0.102 ----- -0.597 0.283 -0.302 RESID 96 (K): ----- -0.447 0.696 6.945 -0.787 ----- RESID 97 (K): 4.557 -0.214 0.083 0.066 -0.299 -0.012 RESID 98 (E): -5.613 -0.135 0.680 0.838 2.239 -0.442 RESID 99 (A): 0.846 -0.238 0.928 1.118 0.494 0.594 RESID 100 (Q): -2.645 -0.274 ----- 0.864 -1.243 0.013 RESID 101 (Q): -3.943 0.242 0.333 0.375 1.365 -0.490 RESID 102 (I): -1.318 -0.239 1.290 -0.377 -0.647 0.365 RESID 103 (R): -1.347 -0.340 0.596 0.516 -0.869 0.008 RESID 104 (E): 3.697 -0.152 -0.512 0.152 0.473 -0.280 DATA CS_STAT_INFO N RMS: 3.820 ppm Count: 92 Average Difference: 0.285 +/- 3.830 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 100 Average Difference: 0.063 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 92 Average Difference: -0.278 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 96 Average Difference: -0.433 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 90 Average Difference: -0.283 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 92 Average Difference: -0.098 +/- 0.633 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.150 0.171 RESID 6 (T): C 174.339 174.339 174.686 -0.347 RESID 6 (T): CA 62.139 62.139 63.923 -1.784 RESID 6 (T): CB 69.788 69.788 69.414 0.374 RESID 7 (K): N 124.350 124.350 120.183 4.167 RESID 7 (K): HA 4.265 4.265 4.437 -0.172 RESID 7 (K): C 176.341 176.341 173.958 2.383 RESID 7 (K): CA 56.980 56.980 55.508 1.472 RESID 7 (K): CB 33.110 33.110 34.334 -1.224 RESID 7 (K): H 8.320 8.320 7.604 0.716 RESID 8 (K): N 123.170 123.170 120.583 2.587 RESID 8 (K): HA 4.253 4.253 4.633 -0.380 RESID 8 (K): C 176.083 176.083 176.346 -0.263 RESID 8 (K): CA 56.450 56.450 55.556 0.894 RESID 8 (K): CB 33.480 33.480 34.404 -0.924 RESID 8 (K): H 8.340 8.340 8.088 0.252 RESID 9 (Q): N 123.010 123.010 118.850 4.160 RESID 9 (Q): HA 4.289 4.289 4.476 -0.187 RESID 9 (Q): C 174.914 174.914 175.287 -0.373 RESID 9 (Q): CA 56.520 56.520 57.029 -0.509 RESID 9 (Q): CB 30.790 30.790 29.479 1.311 RESID 9 (Q): H 8.440 8.440 8.596 -0.156 RESID 10 (Q): N 121.180 121.180 119.497 1.683 RESID 10 (Q): HA 4.769 4.769 4.445 0.324 RESID 10 (Q): C 175.865 175.865 175.175 0.690 RESID 10 (Q): CA 55.580 55.580 54.723 0.857 RESID 10 (Q): CB 29.630 29.630 29.559 0.071 RESID 10 (Q): H 8.170 8.170 7.925 0.245 RESID 11 (Y): N 120.110 120.110 119.435 0.675 RESID 11 (Y): HA 4.769 4.769 4.804 -0.035 RESID 11 (Y): C 174.319 174.319 173.014 1.305 RESID 11 (Y): CA 58.490 58.490 56.656 1.834 RESID 11 (Y): CB 39.350 39.350 39.665 -0.315 RESID 11 (Y): H 8.470 8.470 8.100 0.370 RESID 12 (V): N 117.030 117.030 121.120 -4.090 RESID 12 (V): HA 4.793 4.793 5.212 -0.419 RESID 12 (V): C 174.636 174.636 174.126 0.510 RESID 12 (V): CA 60.730 60.730 60.714 0.016 RESID 12 (V): CB 34.790 34.790 35.596 -0.806 RESID 12 (V): H 7.590 7.590 8.415 -0.825 RESID 13 (T): N 121.770 121.770 123.059 -1.289 RESID 13 (T): HA 4.615 4.615 4.744 -0.129 RESID 13 (T): C 173.030 173.030 172.213 0.817 RESID 13 (T): CA 61.540 61.540 61.583 -0.043 RESID 13 (T): CB 71.050 71.050 70.534 0.516 RESID 13 (T): H 8.620 8.620 9.061 -0.441 RESID 14 (I): N 126.190 126.190 127.426 -1.236 RESID 14 (I): HA 4.781 4.781 4.668 0.113 RESID 14 (I): C 175.112 175.112 174.484 0.628 RESID 14 (I): CA 61.120 61.120 60.354 0.766 RESID 14 (I): CB 40.340 40.340 40.547 -0.207 RESID 14 (I): H 8.890 8.890 8.549 0.341 RESID 15 (K): N 127.020 127.020 128.368 -1.348 RESID 15 (K): HA 4.734 4.734 4.730 0.004 RESID 15 (K): C 175.409 175.409 174.911 0.498 RESID 15 (K): CA 54.740 54.740 55.260 -0.520 RESID 15 (K): CB 35.430 35.430 35.186 0.244 RESID 15 (K): H 8.850 8.850 9.101 -0.251 RESID 16 (G): N 112.120 112.120 112.950 -0.830 RESID 16 (G): C 172.566 172.566 173.555 -0.989 RESID 16 (G): CA 45.560 45.560 45.623 -0.063 RESID 16 (G): H 8.870 8.870 8.866 0.004 RESID 17 (T): N 114.520 114.520 110.731 3.789 RESID 17 (T): HA 4.753 4.753 4.335 0.418 RESID 17 (T): CA 60.360 60.360 63.355 -2.995 RESID 17 (T): CB 72.040 72.040 68.908 3.132 RESID 17 (T): H 8.380 8.380 8.237 0.143 RESID 19 (N): HA 4.778 4.778 5.167 -0.389 RESID 19 (N): C 174.616 174.616 176.167 -1.551 RESID 19 (N): CA 53.700 53.700 51.948 1.752 RESID 19 (N): CB 39.018 39.018 41.698 -2.680 RESID 20 (G): N 108.600 108.600 108.861 -0.261 RESID 20 (G): C 172.297 172.297 173.800 -1.503 RESID 20 (G): CA 46.310 46.310 46.730 -0.420 RESID 20 (G): H 7.590 7.590 8.537 -0.947 RESID 21 (L): N 123.210 123.210 120.019 3.191 RESID 21 (L): HA 5.015 5.015 4.766 0.249 RESID 21 (L): C 176.202 176.202 174.292 1.910 RESID 21 (L): CA 54.090 54.090 55.512 -1.422 RESID 21 (L): CB 45.940 45.940 44.310 1.630 RESID 21 (L): H 8.760 8.760 8.112 0.648 RESID 22 (T): N 120.430 120.430 123.715 -3.285 RESID 22 (T): HA 5.191 5.191 4.710 0.481 RESID 22 (T): C 172.852 172.852 173.337 -0.485 RESID 22 (T): CA 61.850 61.850 61.734 0.116 RESID 22 (T): CB 69.800 69.800 68.707 1.094 RESID 22 (T): H 9.150 9.150 9.140 0.010 RESID 23 (L): N 127.110 127.110 123.033 4.077 RESID 23 (L): HA 4.910 4.910 5.686 -0.776 RESID 23 (L): C 174.200 174.200 174.811 -0.611 RESID 23 (L): CA 52.770 52.770 52.886 -0.116 RESID 23 (L): CB 44.220 44.220 45.794 -1.574 RESID 23 (L): H 8.870 8.870 8.356 0.514 RESID 24 (H): N 124.600 124.600 120.948 3.652 RESID 24 (H): HA 4.875 4.875 5.567 -0.692 RESID 24 (H): C 174.033 174.033 172.873 1.160 RESID 24 (H): CA 56.000 56.000 54.794 1.206 RESID 24 (H): CB 30.400 30.400 33.888 -3.488 RESID 24 (H): H 9.160 9.160 9.108 0.052 RESID 25 (L): N 125.950 125.950 128.475 -2.525 RESID 25 (L): HA 4.382 4.382 4.892 -0.510 RESID 25 (L): C 175.806 175.806 173.804 2.002 RESID 25 (L): CA 53.250 53.250 53.302 -0.052 RESID 25 (L): CB 41.030 41.030 46.612 -5.582 RESID 25 (L): H 8.420 8.420 8.309 0.111 RESID 26 (D): N 126.170 126.170 124.525 1.645 RESID 26 (D): HA 4.344 4.344 5.116 -0.772 RESID 26 (D): C 176.302 176.302 174.014 2.288 RESID 26 (D): CA 56.480 56.480 53.510 2.970 RESID 26 (D): CB 43.880 43.880 41.802 2.078 RESID 26 (D): H 8.630 8.630 8.116 0.514 RESID 27 (D): N 122.430 122.430 121.000 1.430 RESID 27 (D): HA 4.540 4.540 4.649 -0.109 RESID 27 (D): C 176.381 176.381 174.387 1.994 RESID 27 (D): CA 54.060 54.060 53.419 0.641 RESID 27 (D): CB 40.820 40.820 44.150 -3.330 RESID 27 (D): H 8.150 8.150 7.762 0.388 RESID 28 (A): N 123.520 123.520 126.003 -2.483 RESID 28 (A): HA 4.600 4.600 4.709 -0.109 RESID 28 (A): C 178.324 178.324 177.723 0.601 RESID 28 (A): CA 52.860 52.860 51.133 1.727 RESID 28 (A): CB 20.790 20.790 21.265 -0.475 RESID 28 (A): H 8.480 8.480 8.393 0.086 RESID 29 (C): N 115.580 115.580 115.238 0.342 RESID 29 (C): HA 4.680 4.680 4.169 0.511 RESID 29 (C): C 174.696 174.696 173.927 0.769 RESID 29 (C): CA 56.060 56.060 59.425 -3.365 RESID 29 (C): CB 29.050 29.050 26.027 3.023 RESID 29 (C): H 7.510 7.510 8.739 -1.229 RESID 30 (S): N 119.090 119.090 115.033 4.057 RESID 30 (S): HA 4.500 4.500 4.400 0.100 RESID 30 (S): CA 58.370 58.370 57.151 1.219 RESID 30 (S): CB 64.170 64.170 64.878 -0.708 RESID 30 (S): H 9.170 9.170 7.524 1.646 RESID 31 (F): HA 4.041 4.041 4.833 -0.792 RESID 31 (F): C 176.440 176.440 175.858 0.582 RESID 31 (F): CA 62.491 62.491 56.749 5.742 RESID 31 (F): CB 39.018 39.018 39.757 -0.739 RESID 32 (D): N 116.020 116.020 120.238 -4.218 RESID 32 (D): HA 4.139 4.139 4.653 -0.514 RESID 32 (D): C 178.978 178.978 176.898 2.080 RESID 32 (D): CA 57.670 57.670 53.977 3.693 RESID 32 (D): CB 40.290 40.290 40.331 -0.041 RESID 32 (D): H 8.370 8.370 8.902 -0.532 RESID 33 (E): N 120.170 120.170 120.765 -0.595 RESID 33 (E): HA 4.149 4.149 4.080 0.069 RESID 33 (E): C 179.256 179.256 178.176 1.080 RESID 33 (E): CA 58.810 58.810 58.888 -0.078 RESID 33 (E): CB 29.510 29.510 29.004 0.506 RESID 33 (E): H 7.560 7.560 8.980 -1.420 RESID 34 (L): N 121.930 121.930 118.317 3.613 RESID 34 (L): HA 3.755 3.755 4.258 -0.503 RESID 34 (L): C 178.205 178.205 178.497 -0.292 RESID 34 (L): CA 57.910 57.910 56.156 1.754 RESID 34 (L): CB 41.980 41.980 41.829 0.151 RESID 34 (L): H 7.730 7.730 8.139 -0.409 RESID 35 (L): N 118.190 118.190 120.928 -2.738 RESID 35 (L): HA 3.575 3.575 4.323 -0.748 RESID 35 (L): C 179.295 179.295 178.131 1.164 RESID 35 (L): CA 57.990 57.990 57.310 0.680 RESID 35 (L): CB 40.900 40.900 42.751 -1.851 RESID 35 (L): H 7.880 7.880 7.644 0.236 RESID 36 (D): N 118.760 118.760 119.270 -0.510 RESID 36 (D): HA 4.308 4.308 4.434 -0.126 RESID 36 (D): C 178.819 178.819 178.771 0.048 RESID 36 (D): CA 57.570 57.570 57.282 0.288 RESID 36 (D): CB 41.500 41.500 40.590 0.910 RESID 36 (D): H 7.580 7.580 8.754 -1.174 RESID 37 (G): N 107.520 107.520 108.305 -0.785 RESID 37 (G): C 176.678 176.678 175.593 1.085 RESID 37 (G): CA 47.340 47.340 47.457 -0.117 RESID 37 (G): H 8.210 8.210 7.974 0.236 RESID 38 (L): N 123.680 123.680 120.983 2.697 RESID 38 (L): HA 4.007 4.007 4.322 -0.315 RESID 38 (L): C 177.769 177.769 178.542 -0.773 RESID 38 (L): CA 57.970 57.970 57.229 0.741 RESID 38 (L): CB 42.250 42.250 41.937 0.313 RESID 38 (L): H 8.800 8.800 7.485 1.315 RESID 39 (Q): N 118.840 118.840 120.282 -1.442 RESID 39 (Q): HA 3.887 3.887 3.939 -0.052 RESID 39 (Q): C 178.443 178.443 178.387 0.056 RESID 39 (Q): CA 59.450 59.450 59.327 0.124 RESID 39 (Q): CB 28.400 28.400 28.383 0.017 RESID 39 (Q): H 8.460 8.460 8.220 0.240 RESID 40 (N): N 116.110 116.110 116.646 -0.536 RESID 40 (N): HA 4.488 4.488 4.650 -0.162 RESID 40 (N): C 177.491 177.491 176.722 0.769 RESID 40 (N): CA 56.330 56.330 55.284 1.046 RESID 40 (N): CB 39.230 39.230 38.761 0.469 RESID 40 (N): H 7.810 7.810 8.445 -0.635 RESID 41 (M): N 119.840 119.840 119.780 0.060 RESID 41 (M): HA 4.344 4.344 4.422 -0.078 RESID 41 (M): C 177.551 177.551 177.176 0.375 RESID 41 (M): CA 58.140 58.140 58.537 -0.397 RESID 41 (M): CB 32.600 32.600 33.398 -0.798 RESID 41 (M): H 8.060 8.060 7.201 0.859 RESID 42 (L): N 116.680 116.680 119.569 -2.889 RESID 42 (L): HA 4.236 4.236 3.920 0.316 RESID 42 (L): C 177.055 177.055 179.132 -2.077 RESID 42 (L): CA 55.850 55.850 58.268 -2.418 RESID 42 (L): CB 41.490 41.490 41.245 0.245 RESID 42 (L): H 8.280 8.280 8.798 -0.518 RESID 43 (S): N 113.420 113.420 114.222 -0.802 RESID 43 (S): HA 4.452 4.452 4.172 0.280 RESID 43 (S): C 174.755 174.755 175.770 -1.015 RESID 43 (S): CA 59.340 59.340 61.444 -2.104 RESID 43 (S): CB 63.580 63.580 62.992 0.588 RESID 43 (S): H 7.650 7.650 7.720 -0.070 RESID 44 (I): N 120.390 120.390 120.352 0.038 RESID 44 (I): HA 4.188 4.188 4.062 0.126 RESID 44 (I): C 176.440 176.440 177.594 -1.154 RESID 44 (I): CA 61.500 61.500 63.155 -1.655 RESID 44 (I): CB 38.640 38.640 38.270 0.370 RESID 44 (I): H 7.590 7.590 7.348 0.242 RESID 45 (E): N 118.850 118.850 120.269 -1.419 RESID 45 (E): HA 4.272 4.272 4.147 0.125 RESID 45 (E): C 176.698 176.698 176.790 -0.092 RESID 45 (E): CA 61.950 61.950 58.572 3.378 RESID 45 (E): CB 29.840 29.840 30.746 -0.906 RESID 45 (E): H 8.200 8.200 7.933 0.267 RESID 46 (Q): N 118.260 118.260 117.601 0.659 RESID 46 (Q): HA 4.212 4.212 4.401 -0.189 RESID 46 (Q): C 176.361 176.361 173.678 2.683 RESID 46 (Q): CA 56.770 56.770 56.138 0.632 RESID 46 (Q): CB 28.920 28.920 30.204 -1.284 RESID 46 (Q): H 8.270 8.270 8.245 0.025 RESID 47 (Y): N 117.690 117.690 120.472 -2.782 RESID 47 (Y): HA 4.701 4.701 4.941 -0.240 RESID 47 (Y): C 175.588 175.588 174.772 0.816 RESID 47 (Y): CA 58.290 58.290 55.539 2.751 RESID 47 (Y): CB 39.250 39.250 38.551 0.699 RESID 47 (Y): H 7.980 7.980 8.271 -0.291 RESID 48 (T): N 108.930 108.930 117.014 -8.084 RESID 48 (T): HA 4.464 4.464 4.054 0.410 RESID 48 (T): C 176.381 176.381 173.824 2.557 RESID 48 (T): CA 61.150 61.150 62.339 -1.189 RESID 48 (T): CB 70.190 70.190 68.659 1.530 RESID 48 (T): H 7.570 7.570 7.380 0.190 RESID 49 (D): N 121.350 121.350 125.975 -4.625 RESID 49 (D): HA 4.752 4.752 4.824 -0.072 RESID 49 (D): C 177.015 177.015 176.553 0.462 RESID 49 (D): CA 53.710 53.710 52.816 0.894 RESID 49 (D): CB 41.200 41.200 43.461 -2.261 RESID 49 (D): H 8.100 8.100 7.838 0.262 RESID 50 (G): N 112.360 112.360 110.068 2.292 RESID 50 (G): C 175.449 175.449 175.638 -0.189 RESID 50 (G): CA 46.000 46.000 46.302 -0.302 RESID 50 (G): H 9.080 9.080 8.697 0.383 RESID 51 (K): N 119.510 119.510 119.627 -0.117 RESID 51 (K): HA 4.200 4.200 4.454 -0.254 RESID 51 (K): C 177.214 177.214 176.025 1.189 RESID 51 (K): CA 56.540 56.540 55.346 1.194 RESID 51 (K): CB 31.420 31.420 32.537 -1.117 RESID 51 (K): H 8.590 8.590 8.474 0.116 RESID 52 (G): N 108.180 108.180 109.930 -1.750 RESID 52 (G): C 174.279 174.279 173.917 0.362 RESID 52 (G): CA 45.450 45.450 44.772 0.678 RESID 52 (G): H 8.670 8.670 7.468 1.202 RESID 53 (Q): N 120.010 120.010 121.879 -1.869 RESID 53 (Q): HA 4.440 4.440 4.271 0.169 RESID 53 (Q): C 175.001 175.001 175.433 -0.432 RESID 53 (Q): CA 54.580 54.580 55.541 -0.961 RESID 53 (Q): CB 30.330 30.330 27.912 2.418 RESID 53 (Q): H 7.860 7.860 8.510 -0.650 RESID 54 (K): N 120.420 120.420 127.899 -7.479 RESID 54 (K): HA 4.704 4.704 4.967 -0.263 RESID 54 (K): C 176.753 176.753 175.605 1.148 RESID 54 (K): CA 55.830 55.830 55.777 0.053 RESID 54 (K): CB 33.850 33.850 33.502 0.348 RESID 54 (K): H 8.250 8.250 8.236 0.014 RESID 55 (I): N 125.360 125.360 130.643 -5.283 RESID 55 (I): HA 4.169 4.169 4.812 -0.643 RESID 55 (I): C 174.405 174.405 174.625 -0.220 RESID 55 (I): CA 60.350 60.350 60.539 -0.190 RESID 55 (I): CB 39.690 39.690 38.356 1.334 RESID 55 (I): H 9.050 9.050 9.368 -0.318 RESID 56 (S): N 121.850 121.850 124.676 -2.826 RESID 56 (S): HA 4.480 4.480 5.240 -0.760 RESID 56 (S): C 174.105 174.105 173.367 0.738 RESID 56 (S): CA 57.410 57.410 56.141 1.269 RESID 56 (S): CB 64.080 64.080 63.583 0.497 RESID 56 (S): H 8.330 8.330 9.077 -0.747 RESID 57 (V): N 123.190 123.190 127.456 -4.266 RESID 57 (V): HA 4.861 4.861 4.131 0.730 RESID 57 (V): C 174.869 174.869 174.756 0.113 RESID 57 (V): CA 61.130 61.130 62.362 -1.232 RESID 57 (V): CB 33.600 33.600 30.723 2.877 RESID 57 (V): H 8.680 8.680 8.869 -0.189 RESID 58 (H): N 129.590 129.590 127.113 2.477 RESID 58 (H): HA 5.076 5.076 4.902 0.174 RESID 58 (H): C 174.351 174.351 174.876 -0.525 RESID 58 (H): CA 54.420 54.420 54.240 0.180 RESID 58 (H): CB 31.720 31.720 28.893 2.827 RESID 58 (H): H 9.050 9.050 8.315 0.735 RESID 59 (V): N 125.260 125.260 120.522 4.738 RESID 59 (V): HA 4.408 4.408 4.420 -0.012 RESID 59 (V): C 174.460 174.460 175.380 -0.920 RESID 59 (V): CA 62.370 62.370 60.708 1.662 RESID 59 (V): CB 32.760 32.760 30.530 2.230 RESID 59 (V): H 8.800 8.800 8.242 0.558 RESID 60 (K): N 128.520 128.520 126.212 2.308 RESID 60 (K): HA 4.909 4.909 4.437 0.472 RESID 60 (K): C 175.825 175.825 176.181 -0.356 RESID 60 (K): CA 54.450 54.450 54.836 -0.386 RESID 60 (K): CB 32.490 32.490 30.498 1.992 RESID 60 (K): H 9.040 9.040 7.984 1.056 RESID 61 (L): N 121.430 121.430 120.425 1.005 RESID 61 (L): HA 4.527 4.527 4.243 0.284 RESID 61 (L): C 178.910 178.910 177.779 1.131 RESID 61 (L): CA 54.410 54.410 56.579 -2.169 RESID 61 (L): CB 44.330 44.330 42.565 1.765 RESID 61 (L): H 8.700 8.700 8.004 0.697 RESID 62 (G): N 110.520 110.520 103.206 7.314 RESID 62 (G): C 175.350 175.350 174.590 0.760 RESID 62 (G): CA 46.710 46.710 44.599 2.111 RESID 62 (G): H 9.060 9.060 7.678 1.382 RESID 63 (N): N 127.090 127.090 122.516 4.574 RESID 63 (N): HA 4.778 4.778 4.568 0.210 RESID 63 (N): C 174.214 174.214 175.408 -1.194 RESID 63 (N): CA 52.910 52.910 53.435 -0.525 RESID 63 (N): CB 38.100 38.100 36.900 1.200 RESID 63 (N): H 10.390 10.390 8.757 1.633 RESID 64 (R): N 121.850 121.850 119.732 2.118 RESID 64 (R): HA 4.265 4.265 4.276 -0.011 RESID 64 (R): C 174.214 174.214 176.827 -2.613 RESID 64 (R): CA 56.330 56.330 56.257 0.073 RESID 64 (R): CB 33.860 33.860 30.070 3.790 RESID 64 (R): H 7.520 7.520 7.675 -0.155 RESID 65 (F): N 127.760 127.760 119.191 8.569 RESID 65 (F): HA 4.503 4.503 4.057 0.446 RESID 65 (F): C 176.508 176.508 173.895 2.613 RESID 65 (F): CA 56.760 56.760 58.409 -1.649 RESID 65 (F): CB 40.430 40.430 37.841 2.589 RESID 65 (F): H 8.580 8.580 7.451 1.129 RESID 66 (L): N 125.260 125.260 124.021 1.239 RESID 66 (L): HA 4.288 4.288 4.409 -0.121 RESID 66 (L): C 176.508 176.508 175.511 0.997 RESID 66 (L): CA 53.080 53.080 53.791 -0.711 RESID 66 (L): CB 43.170 43.170 44.060 -0.890 RESID 66 (L): H 8.040 8.040 7.922 0.118 RESID 67 (Y): N 120.480 120.480 122.109 -1.629 RESID 67 (Y): HA 4.515 4.515 4.564 -0.049 RESID 67 (Y): C 177.791 177.791 176.111 1.680 RESID 67 (Y): CA 58.120 58.120 56.870 1.250 RESID 67 (Y): CB 39.320 39.320 37.616 1.704 RESID 67 (Y): H 7.880 7.880 8.532 -0.652 RESID 68 (K): N 125.020 125.020 123.815 1.205 RESID 68 (K): HA 4.034 4.034 4.344 -0.310 RESID 68 (K): C 178.364 178.364 177.671 0.693 RESID 68 (K): CA 60.130 60.130 58.595 1.535 RESID 68 (K): CB 32.150 32.150 32.256 -0.106 RESID 68 (K): H 9.120 9.120 8.491 0.629 RESID 69 (E): N 116.430 116.430 118.999 -2.569 RESID 69 (E): HA 4.133 4.133 4.071 0.062 RESID 69 (E): C 179.538 179.538 178.916 0.622 RESID 69 (E): CA 60.030 60.030 59.352 0.678 RESID 69 (E): CB 28.560 28.560 28.224 0.336 RESID 69 (E): H 9.460 9.460 8.564 0.896 RESID 70 (Q): N 117.670 117.670 118.812 -1.142 RESID 70 (Q): HA 4.120 4.120 4.128 -0.008 RESID 70 (Q): C 177.955 177.955 178.670 -0.715 RESID 70 (Q): CA 57.950 57.950 58.661 -0.711 RESID 70 (Q): CB 29.290 29.290 28.532 0.758 RESID 70 (Q): H 7.000 7.000 8.212 -1.212 RESID 71 (E): N 120.850 120.850 120.197 0.653 RESID 71 (E): HA 3.668 3.668 4.016 -0.348 RESID 71 (E): C 179.429 179.429 179.058 0.371 RESID 71 (E): CA 60.620 60.620 59.745 0.875 RESID 71 (E): CB 29.660 29.660 29.403 0.257 RESID 71 (E): H 8.080 8.080 7.753 0.327 RESID 72 (E): N 119.670 119.670 120.856 -1.186 RESID 72 (E): HA 4.038 4.038 3.890 0.148 RESID 72 (E): C 178.446 178.446 178.700 -0.254 RESID 72 (E): CA 59.690 59.690 59.905 -0.215 RESID 72 (E): CB 29.350 29.350 29.705 -0.355 RESID 72 (E): H 8.390 8.390 8.458 -0.068 RESID 73 (Q): N 119.030 119.030 117.834 1.196 RESID 73 (Q): HA 4.110 4.110 4.035 0.075 RESID 73 (Q): C 179.320 179.320 178.647 0.673 RESID 73 (Q): CA 59.470 59.470 58.585 0.885 RESID 73 (Q): CB 29.480 29.480 28.498 0.981 RESID 73 (Q): H 7.730 7.730 8.137 -0.407 RESID 74 (L): N 119.760 119.760 116.526 3.234 RESID 74 (L): HA 3.918 3.918 4.296 -0.378 RESID 74 (L): C 177.818 177.818 179.046 -1.228 RESID 74 (L): CA 58.720 58.720 57.440 1.280 RESID 74 (L): CB 42.890 42.890 41.459 1.431 RESID 74 (L): H 8.290 8.290 7.466 0.824 RESID 75 (T): N 113.520 113.520 116.816 -3.296 RESID 75 (T): HA 3.680 3.680 4.001 -0.321 RESID 75 (T): C 176.480 176.480 176.300 0.180 RESID 75 (T): CA 66.990 66.990 67.350 -0.360 RESID 75 (T): CB 68.640 68.640 68.297 0.342 RESID 75 (T): H 8.450 8.450 8.294 0.156 RESID 76 (E): N 121.340 121.340 120.933 0.407 RESID 76 (E): HA 4.014 4.014 4.012 0.002 RESID 76 (E): C 178.965 178.965 178.736 0.229 RESID 76 (E): CA 59.190 59.190 59.422 -0.233 RESID 76 (E): CB 29.590 29.590 29.123 0.467 RESID 76 (E): H 8.330 8.330 8.252 0.078 RESID 77 (L): N 120.170 120.170 118.765 1.405 RESID 77 (L): HA 3.955 3.955 4.057 -0.102 RESID 77 (L): C 180.057 180.057 178.634 1.423 RESID 77 (L): CA 58.510 58.510 58.153 0.357 RESID 77 (L): CB 42.716 42.716 42.186 0.530 RESID 77 (L): H 7.560 7.560 7.374 0.186 RESID 78 (I): N 119.930 119.930 116.766 3.164 RESID 78 (I): HA 3.429 3.429 3.874 -0.445 RESID 78 (I): C 176.043 176.043 177.788 -1.745 RESID 78 (I): CA 65.740 65.740 62.785 2.955 RESID 78 (I): CB 37.960 37.960 37.370 0.591 RESID 78 (I): H 7.740 7.740 7.729 0.011 RESID 79 (A): N 116.940 116.940 124.283 -7.343 RESID 79 (A): HA 4.229 4.229 3.946 0.283 RESID 79 (A): C 178.719 178.719 179.171 -0.452 RESID 79 (A): CA 53.390 53.390 55.075 -1.685 RESID 79 (A): CB 18.500 18.500 18.135 0.365 RESID 79 (A): H 8.210 8.210 8.490 -0.280 RESID 80 (S): N 113.260 113.260 113.308 -0.048 RESID 80 (S): HA 4.253 4.253 4.224 0.029 RESID 80 (S): C 174.869 174.869 175.385 -0.516 RESID 80 (S): CA 60.550 60.550 60.335 0.215 RESID 80 (S): CB 63.130 63.130 63.433 -0.303 RESID 80 (S): H 7.600 7.600 7.940 -0.340 RESID 81 (K): N 123.510 123.510 119.046 4.464 RESID 81 (K): HA 4.527 4.527 4.681 -0.154 RESID 81 (K): C 176.289 176.289 175.296 0.993 RESID 81 (K): CA 54.000 54.000 54.859 -0.859 RESID 81 (K): CB 30.440 30.440 32.740 -2.300 RESID 81 (K): H 7.690 7.690 7.605 0.085 RESID 82 (K): N 120.760 120.760 121.288 -0.528 RESID 82 (K): HA 4.539 4.539 4.221 0.318 RESID 82 (K): C 176.835 176.835 175.759 1.076 RESID 82 (K): CA 59.090 59.090 56.759 2.331 RESID 82 (K): CB 32.330 32.330 30.177 2.153 RESID 82 (K): H 8.190 8.190 7.788 0.402 RESID 83 (D): N 117.280 117.280 120.715 -3.435 RESID 83 (D): HA 4.659 4.659 4.472 0.187 RESID 83 (D): C 174.460 174.460 176.330 -1.870 RESID 83 (D): CA 55.390 55.390 55.225 0.165 RESID 83 (D): CB 40.680 40.680 41.342 -0.662 RESID 83 (D): H 8.670 8.670 8.297 0.373 RESID 84 (L): N 117.780 117.780 119.336 -1.556 RESID 84 (L): HA 5.100 5.100 3.929 1.171 RESID 84 (L): C 176.753 176.753 177.208 -0.455 RESID 84 (L): CA 54.560 54.560 54.039 0.521 RESID 84 (L): CB 43.690 43.690 41.343 2.347 RESID 84 (L): H 7.640 7.640 7.690 -0.050 RESID 85 (F): N 117.610 117.610 121.484 -3.874 RESID 85 (F): HA 4.754 4.754 4.494 0.260 RESID 85 (F): C 173.204 173.204 174.491 -1.287 RESID 85 (F): CA 56.400 56.400 57.420 -1.020 RESID 85 (F): CB 42.000 42.000 37.476 4.524 RESID 85 (F): H 8.280 8.280 8.049 0.231 RESID 86 (V): N 123.600 123.600 122.810 0.790 RESID 86 (V): HA 3.882 3.882 4.929 -1.047 RESID 86 (V): C 174.651 174.651 175.323 -0.672 RESID 86 (V): CA 63.640 63.640 60.035 3.605 RESID 86 (V): CB 31.440 31.440 34.097 -2.657 RESID 86 (V): H 8.880 8.880 7.985 0.895 RESID 87 (H): N 130.690 130.690 127.537 3.153 RESID 87 (H): HA 4.420 4.420 4.813 -0.393 RESID 87 (H): C 175.497 175.497 173.929 1.568 RESID 87 (H): CA 58.090 58.090 55.847 2.243 RESID 87 (H): CB 32.870 32.870 32.360 0.510 RESID 87 (H): H 9.320 9.320 9.246 0.074 RESID 88 (S): N 109.280 109.280 121.200 -11.920 RESID 88 (S): HA 4.503 4.503 5.423 -0.920 RESID 88 (S): C 172.248 172.248 173.407 -1.159 RESID 88 (S): CA 57.560 57.560 57.399 0.161 RESID 88 (S): CB 64.890 64.890 65.359 -0.469 RESID 88 (S): H 7.370 7.370 8.765 -1.395 RESID 89 (I): N 122.260 122.260 122.198 0.062 RESID 89 (I): HA 4.265 4.265 4.459 -0.194 RESID 89 (I): C 174.569 174.569 173.023 1.546 RESID 89 (I): CA 61.110 61.110 60.818 0.292 RESID 89 (I): CB 39.960 39.960 39.879 0.081 RESID 89 (I): H 8.400 8.400 8.989 -0.589 RESID 90 (D): N 126.690 126.690 127.638 -0.948 RESID 90 (D): HA 5.064 5.064 5.481 -0.417 RESID 90 (D): C 174.469 174.469 175.252 -0.783 RESID 90 (D): CA 53.600 53.600 52.623 0.977 RESID 90 (D): CB 44.230 44.230 43.446 0.784 RESID 90 (D): H 8.800 8.800 8.470 0.330 RESID 91 (S): N 116.760 116.760 114.694 2.066 RESID 91 (S): HA 4.781 4.781 4.660 0.121 RESID 91 (S): C 173.164 173.164 173.866 -0.702 RESID 91 (S): CA 57.430 57.430 57.486 -0.056 RESID 91 (S): CB 65.250 65.250 63.923 1.327 RESID 91 (S): H 8.500 8.500 8.413 0.087 RESID 92 (E): N 123.420 123.420 122.222 1.198 RESID 92 (E): HA 4.355 4.355 4.335 0.020 RESID 92 (E): C 176.419 176.419 174.786 1.633 RESID 92 (E): CA 56.250 56.250 55.177 1.073 RESID 92 (E): CB 30.730 30.730 31.107 -0.377 RESID 92 (E): H 8.620 8.620 7.940 0.680 RESID 93 (V): N 122.090 122.090 121.408 0.682 RESID 93 (V): HA 4.105 4.105 4.205 -0.100 RESID 93 (V): CA 62.240 62.240 62.041 0.199 RESID 93 (V): CB 32.860 32.860 31.988 0.872 RESID 93 (V): H 8.220 8.220 8.151 0.069 RESID 96 (K): HA 4.079 4.079 4.519 -0.440 RESID 96 (K): C 176.053 176.053 176.031 0.022 RESID 96 (K): CA 62.497 62.497 55.225 7.272 RESID 96 (K): CB 32.776 32.776 33.668 -0.892 RESID 97 (K): N 126.170 126.170 121.609 4.561 RESID 97 (K): HA 4.300 4.300 4.489 -0.189 RESID 97 (K): C 176.665 176.665 176.956 -0.291 RESID 97 (K): CA 56.730 56.730 55.940 0.790 RESID 97 (K): CB 33.020 33.020 33.539 -0.519 RESID 97 (K): H 8.500 8.500 8.379 0.121 RESID 98 (E): N 122.020 122.020 125.507 -3.487 RESID 98 (E): HA 4.226 4.226 4.377 -0.151 RESID 98 (E): C 176.382 176.382 175.804 0.578 RESID 98 (E): CA 56.890 56.890 55.691 1.199 RESID 98 (E): CB 30.410 30.410 28.498 1.912 RESID 98 (E): H 8.470 8.470 8.956 -0.486 RESID 99 (A): N 124.770 124.770 126.300 -1.530 RESID 99 (A): HA 4.281 4.281 4.361 -0.080 RESID 99 (A): C 177.723 177.723 176.397 1.326 RESID 99 (A): CA 52.880 52.880 52.073 0.807 RESID 99 (A): CB 19.320 19.320 17.999 1.321 RESID 99 (A): H 8.310 8.310 8.054 0.256 RESID 100 (Q): N 119.190 119.190 121.554 -2.364 RESID 100 (Q): HA 4.266 4.266 4.532 -0.266 RESID 100 (Q): CA 56.000 56.000 55.629 0.371 RESID 100 (Q): CB 29.970 29.970 31.392 -1.422 RESID 100 (Q): H 8.280 8.280 7.862 0.418 RESID 101 (Q): N 120.421 120.421 125.479 -5.058 RESID 101 (Q): HA 4.650 4.650 4.449 0.201 RESID 101 (Q): C 175.725 175.725 174.912 0.813 RESID 101 (Q): CA 56.073 56.073 55.621 0.452 RESID 101 (Q): CB 29.524 29.524 27.815 1.709 RESID 101 (Q): H 8.114 8.114 8.589 -0.475 RESID 102 (I): N 122.940 122.940 122.750 0.190 RESID 102 (I): HA 4.119 4.119 4.384 -0.265 RESID 102 (I): C 175.916 175.916 175.045 0.871 RESID 102 (I): CA 61.260 61.260 60.948 0.312 RESID 102 (I): CB 38.790 38.790 38.678 0.112 RESID 102 (I): H 8.240 8.240 7.751 0.489 RESID 103 (R): N 125.780 125.780 127.059 -1.279 RESID 103 (R): HA 4.369 4.369 4.609 -0.240 RESID 103 (R): C 175.752 175.752 175.877 -0.125 RESID 103 (R): CA 55.940 55.940 56.265 -0.325 RESID 103 (R): CB 31.340 31.340 31.910 -0.570 RESID 103 (R): H 8.400 8.400 8.537 -0.137 RESID 104 (E): N 123.840 123.840 122.942 0.898 RESID 104 (E): HA 4.296 4.296 4.380 -0.084 RESID 104 (E): C 175.314 175.314 176.326 -1.012 RESID 104 (E): CA 56.430 56.430 56.586 -0.155 RESID 104 (E): CB 30.560 30.560 29.653 0.907 RESID 104 (E): H 8.510 8.510 8.689 -0.179 N HA C CA CB H RESID 7 (K): 4.167 -0.172 2.383 1.472 -1.224 0.716 RESID 8 (K): 2.587 -0.380 -0.263 0.894 -0.924 0.252 RESID 9 (Q): 4.160 -0.187 -0.373 -0.509 1.311 -0.156 RESID 10 (Q): 1.683 0.324 0.690 0.857 0.071 0.245 RESID 11 (Y): 0.675 -0.035 1.305 1.834 -0.315 0.370 RESID 12 (V): -4.090 -0.419 0.510 0.016 -0.806 -0.825 RESID 13 (T): -1.289 -0.129 0.817 -0.043 0.516 -0.441 RESID 14 (I): -1.236 0.113 0.628 0.766 -0.207 0.341 RESID 15 (K): -1.348 0.004 0.498 -0.520 0.244 -0.251 RESID 16 (G): -0.830 ----- -0.989 -0.063 ----- 0.004 RESID 17 (T): 3.789 0.418 ----- -2.995 3.132 0.143 RESID 19 (N): ----- -0.389 -1.551 1.752 -2.680 ----- RESID 20 (G): -0.261 ----- -1.503 -0.420 ----- -0.947 RESID 21 (L): 3.191 0.249 1.910 -1.422 1.630 0.648 RESID 22 (T): -3.285 0.481 -0.485 0.116 1.094 0.010 RESID 23 (L): 4.077 -0.776 -0.611 -0.116 -1.574 0.514 RESID 24 (H): 3.652 -0.692 1.160 1.206 -3.488 0.052 RESID 25 (L): -2.525 -0.510 2.002 -0.052 -5.582 0.111 RESID 26 (D): 1.645 -0.772 2.288 2.970 2.078 0.514 RESID 27 (D): 1.430 -0.109 1.994 0.641 -3.330 0.388 RESID 28 (A): -2.483 -0.109 0.601 1.727 -0.475 0.086 RESID 29 (C): 0.342 0.511 0.769 -3.365 3.023 -1.229 RESID 30 (S): 4.057 0.100 ----- 1.219 -0.708 1.646 RESID 31 (F): ----- -0.792 0.582 5.742 -0.739 ----- RESID 32 (D): -4.218 -0.514 2.080 3.693 -0.041 -0.532 RESID 33 (E): -0.595 0.069 1.080 -0.078 0.506 -1.420 RESID 34 (L): 3.613 -0.503 -0.292 1.754 0.151 -0.409 RESID 35 (L): -2.738 -0.748 1.164 0.680 -1.851 0.236 RESID 36 (D): -0.510 -0.126 0.048 0.288 0.910 -1.174 RESID 37 (G): -0.785 ----- 1.085 -0.117 ----- 0.236 RESID 38 (L): 2.697 -0.315 -0.773 0.741 0.313 1.315 RESID 39 (Q): -1.442 -0.052 0.056 0.124 0.017 0.240 RESID 40 (N): -0.536 -0.162 0.769 1.046 0.469 -0.635 RESID 41 (M): 0.060 -0.078 0.375 -0.397 -0.798 0.859 RESID 42 (L): -2.889 0.316 -2.077 -2.418 0.245 -0.518 RESID 43 (S): -0.802 0.280 -1.015 -2.104 0.588 -0.070 RESID 44 (I): 0.038 0.126 -1.154 -1.655 0.370 0.242 RESID 45 (E): -1.419 0.125 -0.092 3.378 -0.906 0.267 RESID 46 (Q): 0.659 -0.189 2.683 0.632 -1.284 0.025 RESID 47 (Y): -2.782 -0.240 0.816 2.751 0.699 -0.291 RESID 48 (T): -8.084 0.410 2.557 -1.189 1.530 0.190 RESID 49 (D): -4.625 -0.072 0.462 0.894 -2.261 0.262 RESID 50 (G): 2.292 ----- -0.189 -0.302 ----- 0.383 RESID 51 (K): -0.117 -0.254 1.189 1.194 -1.117 0.116 RESID 52 (G): -1.750 ----- 0.362 0.678 ----- 1.202 RESID 53 (Q): -1.869 0.169 -0.432 -0.961 2.418 -0.650 RESID 54 (K): -7.479 -0.263 1.148 0.053 0.348 0.014 RESID 55 (I): -5.283 -0.643 -0.220 -0.190 1.334 -0.318 RESID 56 (S): -2.826 -0.760 0.738 1.269 0.497 -0.747 RESID 57 (V): -4.266 0.730 0.113 -1.232 2.877 -0.189 RESID 58 (H): 2.477 0.174 -0.525 0.180 2.827 0.735 RESID 59 (V): 4.738 -0.012 -0.920 1.662 2.230 0.558 RESID 60 (K): 2.308 0.472 -0.356 -0.386 1.992 1.056 RESID 61 (L): 1.005 0.284 1.131 -2.169 1.765 0.697 RESID 62 (G): 7.314 ----- 0.760 2.111 ----- 1.382 RESID 63 (N): 4.574 0.210 -1.194 -0.525 1.200 1.633 RESID 64 (R): 2.118 -0.011 -2.613 0.073 3.790 -0.155 RESID 65 (F): 8.569 0.446 2.613 -1.649 2.589 1.129 RESID 66 (L): 1.239 -0.121 0.997 -0.711 -0.890 0.118 RESID 67 (Y): -1.629 -0.049 1.680 1.250 1.704 -0.652 RESID 68 (K): 1.205 -0.310 0.693 1.535 -0.106 0.629 RESID 69 (E): -2.569 0.062 0.622 0.678 0.336 0.896 RESID 70 (Q): -1.142 -0.008 -0.715 -0.711 0.758 -1.212 RESID 71 (E): 0.653 -0.348 0.371 0.875 0.257 0.327 RESID 72 (E): -1.186 0.148 -0.254 -0.215 -0.355 -0.068 RESID 73 (Q): 1.196 0.075 0.673 0.885 0.981 -0.407 RESID 74 (L): 3.234 -0.378 -1.228 1.280 1.431 0.824 RESID 75 (T): -3.296 -0.321 0.180 -0.360 0.342 0.156 RESID 76 (E): 0.407 0.002 0.229 -0.233 0.467 0.078 RESID 77 (L): 1.405 -0.102 1.423 0.357 0.530 0.186 RESID 78 (I): 3.164 -0.445 -1.745 2.955 0.591 0.011 RESID 79 (A): -7.343 0.283 -0.452 -1.685 0.365 -0.280 RESID 80 (S): -0.048 0.029 -0.516 0.215 -0.303 -0.340 RESID 81 (K): 4.464 -0.154 0.993 -0.859 -2.300 0.085 RESID 82 (K): -0.528 0.318 1.076 2.331 2.153 0.402 RESID 83 (D): -3.435 0.187 -1.870 0.165 -0.662 0.373 RESID 84 (L): -1.556 1.171 -0.455 0.521 2.347 -0.050 RESID 85 (F): -3.874 0.260 -1.287 -1.020 4.524 0.231 RESID 86 (V): 0.790 -1.047 -0.672 3.605 -2.657 0.895 RESID 87 (H): 3.153 -0.393 1.568 2.243 0.510 0.074 RESID 88 (S): -11.920 -0.920 -1.159 0.161 -0.469 -1.395 RESID 89 (I): 0.062 -0.194 1.546 0.292 0.081 -0.589 RESID 90 (D): -0.948 -0.417 -0.783 0.977 0.784 0.330 RESID 91 (S): 2.066 0.121 -0.702 -0.056 1.327 0.087 RESID 92 (E): 1.198 0.020 1.633 1.073 -0.377 0.680 RESID 93 (V): 0.682 -0.100 ----- 0.199 0.872 0.069 RESID 96 (K): ----- -0.440 0.022 7.272 -0.892 ----- RESID 97 (K): 4.561 -0.189 -0.291 0.790 -0.519 0.121 RESID 98 (E): -3.487 -0.151 0.578 1.199 1.912 -0.486 RESID 99 (A): -1.530 -0.080 1.326 0.807 1.321 0.256 RESID 100 (Q): -2.364 -0.266 ----- 0.371 -1.422 0.418 RESID 101 (Q): -5.058 0.201 0.813 0.452 1.709 -0.475 RESID 102 (I): 0.190 -0.265 0.871 0.312 0.112 0.489 RESID 103 (R): -1.279 -0.240 -0.125 -0.325 -0.570 -0.137 RESID 104 (E): 0.898 -0.084 -1.012 -0.155 0.907 -0.179 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 92 Average Difference: 0.186 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 100 Average Difference: 0.060 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 92 Average Difference: -0.276 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 96 Average Difference: -0.461 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 90 Average Difference: -0.307 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 92 Average Difference: -0.101 +/- 0.621 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.096 0.225 RESID 6 (T): C 174.339 174.339 174.174 0.165 RESID 6 (T): CA 62.139 62.139 64.066 -1.927 RESID 6 (T): CB 69.788 69.788 69.401 0.387 RESID 7 (K): N 124.350 124.350 118.495 5.855 RESID 7 (K): HA 4.265 4.265 4.466 -0.201 RESID 7 (K): C 176.341 176.341 174.242 2.099 RESID 7 (K): CA 56.980 56.980 55.537 1.443 RESID 7 (K): CB 33.110 33.110 34.417 -1.307 RESID 7 (K): H 8.320 8.320 8.042 0.278 RESID 8 (K): N 123.170 123.170 118.830 4.340 RESID 8 (K): HA 4.253 4.253 4.592 -0.339 RESID 8 (K): C 176.083 176.083 176.419 -0.336 RESID 8 (K): CA 56.450 56.450 55.576 0.874 RESID 8 (K): CB 33.480 33.480 34.586 -1.106 RESID 8 (K): H 8.340 8.340 8.265 0.075 RESID 9 (Q): N 123.010 123.010 118.973 4.037 RESID 9 (Q): HA 4.289 4.289 4.448 -0.159 RESID 9 (Q): C 174.914 174.914 175.725 -0.811 RESID 9 (Q): CA 56.520 56.520 57.074 -0.554 RESID 9 (Q): CB 30.790 30.790 29.198 1.592 RESID 9 (Q): H 8.440 8.440 8.570 -0.131 RESID 10 (Q): N 121.180 121.180 119.615 1.565 RESID 10 (Q): HA 4.769 4.769 4.176 0.593 RESID 10 (Q): C 175.865 175.865 175.058 0.807 RESID 10 (Q): CA 55.580 55.580 55.707 -0.127 RESID 10 (Q): CB 29.630 29.630 29.236 0.394 RESID 10 (Q): H 8.170 8.170 8.036 0.134 RESID 11 (Y): N 120.110 120.110 120.927 -0.817 RESID 11 (Y): HA 4.769 4.769 4.885 -0.116 RESID 11 (Y): C 174.319 174.319 172.924 1.395 RESID 11 (Y): CA 58.490 58.490 56.147 2.343 RESID 11 (Y): CB 39.350 39.350 40.049 -0.699 RESID 11 (Y): H 8.470 8.470 8.182 0.288 RESID 12 (V): N 117.030 117.030 120.515 -3.485 RESID 12 (V): HA 4.793 4.793 5.375 -0.582 RESID 12 (V): C 174.636 174.636 174.692 -0.056 RESID 12 (V): CA 60.730 60.730 61.292 -0.562 RESID 12 (V): CB 34.790 34.790 35.593 -0.803 RESID 12 (V): H 7.590 7.590 8.381 -0.791 RESID 13 (T): N 121.770 121.770 122.900 -1.130 RESID 13 (T): HA 4.615 4.615 4.846 -0.231 RESID 13 (T): C 173.030 173.030 172.629 0.401 RESID 13 (T): CA 61.540 61.540 60.796 0.744 RESID 13 (T): CB 71.050 71.050 70.666 0.384 RESID 13 (T): H 8.620 8.620 9.076 -0.456 RESID 14 (I): N 126.190 126.190 126.564 -0.374 RESID 14 (I): HA 4.781 4.781 4.735 0.046 RESID 14 (I): C 175.112 175.112 174.599 0.513 RESID 14 (I): CA 61.120 61.120 60.323 0.797 RESID 14 (I): CB 40.340 40.340 41.039 -0.699 RESID 14 (I): H 8.890 8.890 8.575 0.315 RESID 15 (K): N 127.020 127.020 126.144 0.876 RESID 15 (K): HA 4.734 4.734 4.832 -0.098 RESID 15 (K): C 175.409 175.409 175.209 0.200 RESID 15 (K): CA 54.740 54.740 55.425 -0.685 RESID 15 (K): CB 35.430 35.430 35.549 -0.119 RESID 15 (K): H 8.850 8.850 9.181 -0.331 RESID 16 (G): N 112.120 112.120 110.168 1.952 RESID 16 (G): C 172.566 172.566 174.134 -1.568 RESID 16 (G): CA 45.560 45.560 45.754 -0.194 RESID 16 (G): H 8.870 8.870 8.714 0.156 RESID 17 (T): N 114.520 114.520 115.533 -1.013 RESID 17 (T): HA 4.753 4.753 4.363 0.390 RESID 17 (T): CA 60.360 60.360 61.448 -1.088 RESID 17 (T): CB 72.040 72.040 68.808 3.232 RESID 17 (T): H 8.380 8.380 7.800 0.580 RESID 19 (N): HA 4.778 4.778 5.435 -0.657 RESID 19 (N): C 174.616 174.616 176.319 -1.703 RESID 19 (N): CA 53.700 53.700 51.604 2.096 RESID 19 (N): CB 39.018 39.018 41.777 -2.759 RESID 20 (G): N 108.600 108.600 108.335 0.265 RESID 20 (G): C 172.297 172.297 173.585 -1.288 RESID 20 (G): CA 46.310 46.310 46.330 -0.020 RESID 20 (G): H 7.590 7.590 8.679 -1.089 RESID 21 (L): N 123.210 123.210 121.111 2.099 RESID 21 (L): HA 5.015 5.015 4.694 0.321 RESID 21 (L): C 176.202 176.202 174.138 2.064 RESID 21 (L): CA 54.090 54.090 55.663 -1.573 RESID 21 (L): CB 45.940 45.940 44.602 1.338 RESID 21 (L): H 8.760 8.760 8.019 0.741 RESID 22 (T): N 120.430 120.430 123.213 -2.783 RESID 22 (T): HA 5.191 5.191 4.805 0.386 RESID 22 (T): C 172.852 172.852 173.035 -0.183 RESID 22 (T): CA 61.850 61.850 61.594 0.256 RESID 22 (T): CB 69.800 69.800 69.565 0.235 RESID 22 (T): H 9.150 9.150 8.755 0.395 RESID 23 (L): N 127.110 127.110 123.221 3.889 RESID 23 (L): HA 4.910 4.910 5.623 -0.713 RESID 23 (L): C 174.200 174.200 174.270 -0.070 RESID 23 (L): CA 52.770 52.770 53.437 -0.667 RESID 23 (L): CB 44.220 44.220 45.783 -1.563 RESID 23 (L): H 8.870 8.870 7.962 0.908 RESID 24 (H): N 124.600 124.600 119.761 4.839 RESID 24 (H): HA 4.875 4.875 5.473 -0.598 RESID 24 (H): C 174.033 174.033 173.040 0.993 RESID 24 (H): CA 56.000 56.000 55.496 0.504 RESID 24 (H): CB 30.400 30.400 34.040 -3.640 RESID 24 (H): H 9.160 9.160 9.215 -0.055 RESID 25 (L): N 125.950 125.950 128.049 -2.099 RESID 25 (L): HA 4.382 4.382 4.851 -0.469 RESID 25 (L): C 175.806 175.806 173.833 1.973 RESID 25 (L): CA 53.250 53.250 53.953 -0.702 RESID 25 (L): CB 41.030 41.030 45.977 -4.947 RESID 25 (L): H 8.420 8.420 8.197 0.223 RESID 26 (D): N 126.170 126.170 128.386 -2.216 RESID 26 (D): HA 4.344 4.344 5.038 -0.694 RESID 26 (D): C 176.302 176.302 174.451 1.851 RESID 26 (D): CA 56.480 56.480 53.942 2.538 RESID 26 (D): CB 43.880 43.880 42.307 1.573 RESID 26 (D): H 8.630 8.630 8.258 0.372 RESID 27 (D): N 122.430 122.430 124.204 -1.774 RESID 27 (D): HA 4.540 4.540 4.959 -0.419 RESID 27 (D): C 176.381 176.381 173.427 2.954 RESID 27 (D): CA 54.060 54.060 53.665 0.395 RESID 27 (D): CB 40.820 40.820 44.797 -3.977 RESID 27 (D): H 8.150 8.150 8.367 -0.217 RESID 28 (A): N 123.520 123.520 120.565 2.955 RESID 28 (A): HA 4.600 4.600 4.543 0.057 RESID 28 (A): C 178.324 178.324 176.763 1.561 RESID 28 (A): CA 52.860 52.860 51.934 0.926 RESID 28 (A): CB 20.790 20.790 21.213 -0.423 RESID 28 (A): H 8.480 8.480 8.457 0.023 RESID 29 (C): N 115.580 115.580 117.705 -2.125 RESID 29 (C): HA 4.680 4.680 4.197 0.483 RESID 29 (C): C 174.696 174.696 173.712 0.984 RESID 29 (C): CA 56.060 56.060 59.449 -3.389 RESID 29 (C): CB 29.050 29.050 25.223 3.828 RESID 29 (C): H 7.510 7.510 8.813 -1.303 RESID 30 (S): N 119.090 119.090 114.141 4.949 RESID 30 (S): HA 4.500 4.500 4.339 0.161 RESID 30 (S): CA 58.370 58.370 57.214 1.156 RESID 30 (S): CB 64.170 64.170 65.382 -1.212 RESID 30 (S): H 9.170 9.170 7.644 1.526 RESID 31 (F): HA 4.041 4.041 4.761 -0.720 RESID 31 (F): C 176.440 176.440 176.365 0.075 RESID 31 (F): CA 62.491 62.491 56.858 5.633 RESID 31 (F): CB 39.018 39.018 39.556 -0.537 RESID 32 (D): N 116.020 116.020 119.273 -3.253 RESID 32 (D): HA 4.139 4.139 4.665 -0.526 RESID 32 (D): C 178.978 178.978 176.740 2.238 RESID 32 (D): CA 57.670 57.670 53.668 4.002 RESID 32 (D): CB 40.290 40.290 40.266 0.024 RESID 32 (D): H 8.370 8.370 8.885 -0.515 RESID 33 (E): N 120.170 120.170 120.710 -0.540 RESID 33 (E): HA 4.149 4.149 4.065 0.084 RESID 33 (E): C 179.256 179.256 177.710 1.546 RESID 33 (E): CA 58.810 58.810 59.175 -0.365 RESID 33 (E): CB 29.510 29.510 29.114 0.396 RESID 33 (E): H 7.560 7.560 8.684 -1.124 RESID 34 (L): N 121.930 121.930 118.625 3.305 RESID 34 (L): HA 3.755 3.755 4.383 -0.628 RESID 34 (L): C 178.205 178.205 177.654 0.551 RESID 34 (L): CA 57.910 57.910 55.564 2.346 RESID 34 (L): CB 41.980 41.980 41.014 0.966 RESID 34 (L): H 7.730 7.730 8.162 -0.432 RESID 35 (L): N 118.190 118.190 121.850 -3.660 RESID 35 (L): HA 3.575 3.575 4.460 -0.885 RESID 35 (L): C 179.295 179.295 178.137 1.158 RESID 35 (L): CA 57.990 57.990 57.053 0.937 RESID 35 (L): CB 40.900 40.900 43.473 -2.573 RESID 35 (L): H 7.880 7.880 7.942 -0.062 RESID 36 (D): N 118.760 118.760 120.005 -1.245 RESID 36 (D): HA 4.308 4.308 4.340 -0.032 RESID 36 (D): C 178.819 178.819 178.643 0.176 RESID 36 (D): CA 57.570 57.570 58.154 -0.584 RESID 36 (D): CB 41.500 41.500 40.609 0.891 RESID 36 (D): H 7.580 7.580 8.898 -1.318 RESID 37 (G): N 107.520 107.520 106.932 0.588 RESID 37 (G): C 176.678 176.678 176.688 -0.010 RESID 37 (G): CA 47.340 47.340 47.048 0.292 RESID 37 (G): H 8.210 8.210 7.849 0.361 RESID 38 (L): N 123.680 123.680 123.378 0.302 RESID 38 (L): HA 4.007 4.007 4.228 -0.221 RESID 38 (L): C 177.769 177.769 178.397 -0.628 RESID 38 (L): CA 57.970 57.970 57.461 0.509 RESID 38 (L): CB 42.250 42.250 41.486 0.764 RESID 38 (L): H 8.800 8.800 7.497 1.303 RESID 39 (Q): N 118.840 118.840 118.843 -0.003 RESID 39 (Q): HA 3.887 3.887 3.960 -0.073 RESID 39 (Q): C 178.443 178.443 178.419 0.024 RESID 39 (Q): CA 59.450 59.450 59.071 0.379 RESID 39 (Q): CB 28.400 28.400 28.013 0.387 RESID 39 (Q): H 8.460 8.460 8.217 0.243 RESID 40 (N): N 116.110 116.110 118.622 -2.512 RESID 40 (N): HA 4.488 4.488 4.449 0.039 RESID 40 (N): C 177.491 177.491 177.152 0.339 RESID 40 (N): CA 56.330 56.330 56.212 0.118 RESID 40 (N): CB 39.230 39.230 38.566 0.664 RESID 40 (N): H 7.810 7.810 8.665 -0.855 RESID 41 (M): N 119.840 119.840 120.186 -0.346 RESID 41 (M): HA 4.344 4.344 4.205 0.139 RESID 41 (M): C 177.551 177.551 178.113 -0.562 RESID 41 (M): CA 58.140 58.140 58.788 -0.648 RESID 41 (M): CB 32.600 32.600 32.819 -0.219 RESID 41 (M): H 8.060 8.060 7.464 0.596 RESID 42 (L): N 116.680 116.680 119.913 -3.233 RESID 42 (L): HA 4.236 4.236 3.905 0.331 RESID 42 (L): C 177.055 177.055 178.891 -1.836 RESID 42 (L): CA 55.850 55.850 58.130 -2.280 RESID 42 (L): CB 41.490 41.490 41.651 -0.161 RESID 42 (L): H 8.280 8.280 8.473 -0.193 RESID 43 (S): N 113.420 113.420 112.234 1.186 RESID 43 (S): HA 4.452 4.452 4.318 0.134 RESID 43 (S): C 174.755 174.755 175.156 -0.401 RESID 43 (S): CA 59.340 59.340 61.359 -2.019 RESID 43 (S): CB 63.580 63.580 63.164 0.416 RESID 43 (S): H 7.650 7.650 7.900 -0.250 RESID 44 (I): N 120.390 120.390 118.799 1.591 RESID 44 (I): HA 4.188 4.188 4.015 0.173 RESID 44 (I): C 176.440 176.440 176.812 -0.372 RESID 44 (I): CA 61.500 61.500 62.842 -1.342 RESID 44 (I): CB 38.640 38.640 38.846 -0.206 RESID 44 (I): H 7.590 7.590 7.458 0.132 RESID 45 (E): N 118.850 118.850 119.201 -0.351 RESID 45 (E): HA 4.272 4.272 4.166 0.106 RESID 45 (E): C 176.698 176.698 177.344 -0.646 RESID 45 (E): CA 61.950 61.950 58.052 3.898 RESID 45 (E): CB 29.840 29.840 30.635 -0.795 RESID 45 (E): H 8.200 8.200 8.137 0.063 RESID 46 (Q): N 118.260 118.260 118.894 -0.634 RESID 46 (Q): HA 4.212 4.212 4.536 -0.324 RESID 46 (Q): C 176.361 176.361 173.991 2.370 RESID 46 (Q): CA 56.770 56.770 56.144 0.626 RESID 46 (Q): CB 28.920 28.920 30.419 -1.499 RESID 46 (Q): H 8.270 8.270 8.058 0.212 RESID 47 (Y): N 117.690 117.690 120.390 -2.700 RESID 47 (Y): HA 4.701 4.701 4.913 -0.212 RESID 47 (Y): C 175.588 175.588 174.634 0.954 RESID 47 (Y): CA 58.290 58.290 56.739 1.551 RESID 47 (Y): CB 39.250 39.250 38.961 0.289 RESID 47 (Y): H 7.980 7.980 8.275 -0.295 RESID 48 (T): N 108.930 108.930 117.697 -8.767 RESID 48 (T): HA 4.464 4.464 4.110 0.354 RESID 48 (T): C 176.381 176.381 174.381 2.000 RESID 48 (T): CA 61.150 61.150 61.586 -0.436 RESID 48 (T): CB 70.190 70.190 68.046 2.144 RESID 48 (T): H 7.570 7.570 7.321 0.249 RESID 49 (D): N 121.350 121.350 125.393 -4.043 RESID 49 (D): HA 4.752 4.752 4.349 0.403 RESID 49 (D): C 177.015 177.015 177.052 -0.037 RESID 49 (D): CA 53.710 53.710 56.631 -2.921 RESID 49 (D): CB 41.200 41.200 41.729 -0.529 RESID 49 (D): H 8.100 8.100 8.185 -0.085 RESID 50 (G): N 112.360 112.360 106.695 5.665 RESID 50 (G): C 175.449 175.449 175.135 0.314 RESID 50 (G): CA 46.000 46.000 45.582 0.418 RESID 50 (G): H 9.080 9.080 7.775 1.305 RESID 51 (K): N 119.510 119.510 120.991 -1.481 RESID 51 (K): HA 4.200 4.200 4.578 -0.378 RESID 51 (K): C 177.214 177.214 176.592 0.622 RESID 51 (K): CA 56.540 56.540 56.730 -0.190 RESID 51 (K): CB 31.420 31.420 35.212 -3.792 RESID 51 (K): H 8.590 8.590 9.056 -0.466 RESID 52 (G): N 108.180 108.180 109.559 -1.379 RESID 52 (G): C 174.279 174.279 172.624 1.655 RESID 52 (G): CA 45.450 45.450 45.513 -0.063 RESID 52 (G): H 8.670 8.670 8.671 -0.001 RESID 53 (Q): N 120.010 120.010 121.171 -1.161 RESID 53 (Q): HA 4.440 4.440 4.224 0.216 RESID 53 (Q): C 175.001 175.001 175.214 -0.213 RESID 53 (Q): CA 54.580 54.580 55.308 -0.728 RESID 53 (Q): CB 30.330 30.330 27.951 2.379 RESID 53 (Q): H 7.860 7.860 8.413 -0.553 RESID 54 (K): N 120.420 120.420 127.606 -7.186 RESID 54 (K): HA 4.704 4.704 4.720 -0.016 RESID 54 (K): C 176.753 176.753 175.654 1.099 RESID 54 (K): CA 55.830 55.830 55.642 0.188 RESID 54 (K): CB 33.850 33.850 32.828 1.022 RESID 54 (K): H 8.250 8.250 8.239 0.011 RESID 55 (I): N 125.360 125.360 130.138 -4.778 RESID 55 (I): HA 4.169 4.169 4.759 -0.590 RESID 55 (I): C 174.405 174.405 174.885 -0.480 RESID 55 (I): CA 60.350 60.350 60.776 -0.426 RESID 55 (I): CB 39.690 39.690 37.471 2.219 RESID 55 (I): H 9.050 9.050 8.629 0.421 RESID 56 (S): N 121.850 121.850 122.136 -0.286 RESID 56 (S): HA 4.480 4.480 5.115 -0.635 RESID 56 (S): C 174.105 174.105 173.869 0.236 RESID 56 (S): CA 57.410 57.410 56.360 1.050 RESID 56 (S): CB 64.080 64.080 63.315 0.765 RESID 56 (S): H 8.330 8.330 8.227 0.103 RESID 57 (V): N 123.190 123.190 127.723 -4.533 RESID 57 (V): HA 4.861 4.861 4.048 0.813 RESID 57 (V): C 174.869 174.869 175.026 -0.157 RESID 57 (V): CA 61.130 61.130 62.300 -1.169 RESID 57 (V): CB 33.600 33.600 30.912 2.688 RESID 57 (V): H 8.680 8.680 8.787 -0.107 RESID 58 (H): N 129.590 129.590 127.528 2.062 RESID 58 (H): HA 5.076 5.076 5.043 0.033 RESID 58 (H): C 174.351 174.351 174.860 -0.509 RESID 58 (H): CA 54.420 54.420 54.314 0.106 RESID 58 (H): CB 31.720 31.720 29.997 1.723 RESID 58 (H): H 9.050 9.050 8.046 1.004 RESID 59 (V): N 125.260 125.260 125.455 -0.195 RESID 59 (V): HA 4.408 4.408 3.995 0.413 RESID 59 (V): C 174.460 174.460 174.966 -0.506 RESID 59 (V): CA 62.370 62.370 61.553 0.817 RESID 59 (V): CB 32.760 32.760 32.837 -0.077 RESID 59 (V): H 8.800 8.800 9.051 -0.251 RESID 60 (K): N 128.520 128.520 124.526 3.994 RESID 60 (K): HA 4.909 4.909 4.679 0.230 RESID 60 (K): C 175.825 175.825 175.178 0.647 RESID 60 (K): CA 54.450 54.450 55.166 -0.716 RESID 60 (K): CB 32.490 32.490 31.468 1.022 RESID 60 (K): H 9.040 9.040 8.433 0.607 RESID 61 (L): N 121.430 121.430 121.298 0.132 RESID 61 (L): HA 4.527 4.527 5.141 -0.614 RESID 61 (L): C 178.910 178.910 178.377 0.533 RESID 61 (L): CA 54.410 54.410 54.896 -0.486 RESID 61 (L): CB 44.330 44.330 43.577 0.753 RESID 61 (L): H 8.700 8.700 9.549 -0.849 RESID 62 (G): N 110.520 110.520 106.427 4.093 RESID 62 (G): C 175.350 175.350 175.160 0.190 RESID 62 (G): CA 46.710 46.710 46.463 0.247 RESID 62 (G): H 9.060 9.060 8.693 0.367 RESID 63 (N): N 127.090 127.090 123.665 3.425 RESID 63 (N): HA 4.778 4.778 4.770 0.008 RESID 63 (N): C 174.214 174.214 175.181 -0.967 RESID 63 (N): CA 52.910 52.910 51.943 0.967 RESID 63 (N): CB 38.100 38.100 36.438 1.662 RESID 63 (N): H 10.390 10.390 8.179 2.211 RESID 64 (R): N 121.850 121.850 121.360 0.490 RESID 64 (R): HA 4.265 4.265 4.264 0.001 RESID 64 (R): C 174.214 174.214 176.626 -2.412 RESID 64 (R): CA 56.330 56.330 56.812 -0.482 RESID 64 (R): CB 33.860 33.860 29.736 4.124 RESID 64 (R): H 7.520 7.520 7.551 -0.031 RESID 65 (F): N 127.760 127.760 118.873 8.887 RESID 65 (F): HA 4.503 4.503 4.027 0.476 RESID 65 (F): C 176.508 176.508 173.697 2.811 RESID 65 (F): CA 56.760 56.760 58.443 -1.683 RESID 65 (F): CB 40.430 40.430 37.588 2.842 RESID 65 (F): H 8.580 8.580 7.967 0.613 RESID 66 (L): N 125.260 125.260 120.946 4.314 RESID 66 (L): HA 4.288 4.288 4.352 -0.064 RESID 66 (L): C 176.508 176.508 175.839 0.669 RESID 66 (L): CA 53.080 53.080 54.114 -1.034 RESID 66 (L): CB 43.170 43.170 43.985 -0.815 RESID 66 (L): H 8.040 8.040 7.652 0.388 RESID 67 (Y): N 120.480 120.480 124.874 -4.394 RESID 67 (Y): HA 4.515 4.515 4.362 0.153 RESID 67 (Y): C 177.791 177.791 177.113 0.678 RESID 67 (Y): CA 58.120 58.120 58.518 -0.398 RESID 67 (Y): CB 39.320 39.320 37.930 1.390 RESID 67 (Y): H 7.880 7.880 8.600 -0.720 RESID 68 (K): N 125.020 125.020 125.547 -0.527 RESID 68 (K): HA 4.034 4.034 3.998 0.036 RESID 68 (K): C 178.364 178.364 177.998 0.366 RESID 68 (K): CA 60.130 60.130 58.810 1.320 RESID 68 (K): CB 32.150 32.150 32.239 -0.089 RESID 68 (K): H 9.120 9.120 8.728 0.392 RESID 69 (E): N 116.430 116.430 118.500 -2.070 RESID 69 (E): HA 4.133 4.133 4.113 0.020 RESID 69 (E): C 179.538 179.538 179.032 0.506 RESID 69 (E): CA 60.030 60.030 59.683 0.347 RESID 69 (E): CB 28.560 28.560 28.767 -0.207 RESID 69 (E): H 9.460 9.460 8.854 0.606 RESID 70 (Q): N 117.670 117.670 117.569 0.101 RESID 70 (Q): HA 4.120 4.120 4.157 -0.037 RESID 70 (Q): C 177.955 177.955 178.503 -0.548 RESID 70 (Q): CA 57.950 57.950 58.040 -0.090 RESID 70 (Q): CB 29.290 29.290 28.407 0.884 RESID 70 (Q): H 7.000 7.000 7.752 -0.752 RESID 71 (E): N 120.850 120.850 120.066 0.784 RESID 71 (E): HA 3.668 3.668 4.057 -0.389 RESID 71 (E): C 179.429 179.429 179.023 0.406 RESID 71 (E): CA 60.620 60.620 59.296 1.324 RESID 71 (E): CB 29.660 29.660 29.364 0.296 RESID 71 (E): H 8.080 8.080 7.554 0.526 RESID 72 (E): N 119.670 119.670 120.867 -1.197 RESID 72 (E): HA 4.038 4.038 3.969 0.069 RESID 72 (E): C 178.446 178.446 178.580 -0.134 RESID 72 (E): CA 59.690 59.690 59.746 -0.056 RESID 72 (E): CB 29.350 29.350 29.440 -0.090 RESID 72 (E): H 8.390 8.390 8.265 0.125 RESID 73 (Q): N 119.030 119.030 116.995 2.035 RESID 73 (Q): HA 4.110 4.110 4.086 0.024 RESID 73 (Q): C 179.320 179.320 177.470 1.850 RESID 73 (Q): CA 59.470 59.470 58.436 1.034 RESID 73 (Q): CB 29.480 29.480 28.569 0.911 RESID 73 (Q): H 7.730 7.730 8.023 -0.293 RESID 74 (L): N 119.760 119.760 114.695 5.065 RESID 74 (L): HA 3.918 3.918 4.620 -0.702 RESID 74 (L): C 177.818 177.818 178.772 -0.954 RESID 74 (L): CA 58.720 58.720 56.819 1.901 RESID 74 (L): CB 42.890 42.890 42.298 0.592 RESID 74 (L): H 8.290 8.290 7.227 1.063 RESID 75 (T): N 113.520 113.520 117.009 -3.489 RESID 75 (T): HA 3.680 3.680 4.045 -0.365 RESID 75 (T): C 176.480 176.480 176.329 0.151 RESID 75 (T): CA 66.990 66.990 66.768 0.222 RESID 75 (T): CB 68.640 68.640 68.235 0.405 RESID 75 (T): H 8.450 8.450 8.383 0.067 RESID 76 (E): N 121.340 121.340 121.893 -0.553 RESID 76 (E): HA 4.014 4.014 4.004 0.010 RESID 76 (E): C 178.965 178.965 177.985 0.980 RESID 76 (E): CA 59.190 59.190 59.568 -0.378 RESID 76 (E): CB 29.590 29.590 29.188 0.402 RESID 76 (E): H 8.330 8.330 8.245 0.085 RESID 77 (L): N 120.170 120.170 117.877 2.293 RESID 77 (L): HA 3.955 3.955 4.095 -0.140 RESID 77 (L): C 180.057 180.057 179.027 1.030 RESID 77 (L): CA 58.510 58.510 58.035 0.475 RESID 77 (L): CB 42.716 42.716 41.969 0.747 RESID 77 (L): H 7.560 7.560 7.409 0.151 RESID 78 (I): N 119.930 119.930 118.910 1.020 RESID 78 (I): HA 3.429 3.429 3.801 -0.372 RESID 78 (I): C 176.043 176.043 177.577 -1.534 RESID 78 (I): CA 65.740 65.740 63.436 2.304 RESID 78 (I): CB 37.960 37.960 37.629 0.331 RESID 78 (I): H 7.740 7.740 7.895 -0.155 RESID 79 (A): N 116.940 116.940 123.466 -6.526 RESID 79 (A): HA 4.229 4.229 4.044 0.185 RESID 79 (A): C 178.719 178.719 179.868 -1.149 RESID 79 (A): CA 53.390 53.390 55.354 -1.964 RESID 79 (A): CB 18.500 18.500 18.002 0.498 RESID 79 (A): H 8.210 8.210 8.648 -0.438 RESID 80 (S): N 113.260 113.260 113.677 -0.417 RESID 80 (S): HA 4.253 4.253 4.292 -0.039 RESID 80 (S): C 174.869 174.869 175.358 -0.489 RESID 80 (S): CA 60.550 60.550 60.589 -0.039 RESID 80 (S): CB 63.130 63.130 63.459 -0.329 RESID 80 (S): H 7.600 7.600 7.925 -0.325 RESID 81 (K): N 123.510 123.510 117.301 6.209 RESID 81 (K): HA 4.527 4.527 4.722 -0.195 RESID 81 (K): C 176.289 176.289 175.339 0.950 RESID 81 (K): CA 54.000 54.000 55.275 -1.274 RESID 81 (K): CB 30.440 30.440 32.869 -2.429 RESID 81 (K): H 7.690 7.690 7.944 -0.254 RESID 82 (K): N 120.760 120.760 120.789 -0.029 RESID 82 (K): HA 4.539 4.539 4.272 0.267 RESID 82 (K): C 176.835 176.835 176.329 0.506 RESID 82 (K): CA 59.090 59.090 56.589 2.501 RESID 82 (K): CB 32.330 32.330 30.578 1.752 RESID 82 (K): H 8.190 8.190 7.660 0.530 RESID 83 (D): N 117.280 117.280 120.160 -2.880 RESID 83 (D): HA 4.659 4.659 4.527 0.132 RESID 83 (D): C 174.460 174.460 175.858 -1.398 RESID 83 (D): CA 55.390 55.390 55.360 0.030 RESID 83 (D): CB 40.680 40.680 41.111 -0.431 RESID 83 (D): H 8.670 8.670 8.144 0.526 RESID 84 (L): N 117.780 117.780 118.733 -0.953 RESID 84 (L): HA 5.100 5.100 4.353 0.747 RESID 84 (L): C 176.753 176.753 177.508 -0.755 RESID 84 (L): CA 54.560 54.560 53.742 0.818 RESID 84 (L): CB 43.690 43.690 42.888 0.802 RESID 84 (L): H 7.640 7.640 7.245 0.395 RESID 85 (F): N 117.610 117.610 120.770 -3.160 RESID 85 (F): HA 4.754 4.754 4.547 0.207 RESID 85 (F): C 173.204 173.204 174.777 -1.573 RESID 85 (F): CA 56.400 56.400 57.382 -0.982 RESID 85 (F): CB 42.000 42.000 36.808 5.192 RESID 85 (F): H 8.280 8.280 8.364 -0.084 RESID 86 (V): N 123.600 123.600 121.044 2.556 RESID 86 (V): HA 3.882 3.882 4.757 -0.875 RESID 86 (V): C 174.651 174.651 175.000 -0.349 RESID 86 (V): CA 63.640 63.640 61.302 2.338 RESID 86 (V): CB 31.440 31.440 33.779 -2.339 RESID 86 (V): H 8.880 8.880 7.981 0.899 RESID 87 (H): N 130.690 130.690 126.664 4.026 RESID 87 (H): HA 4.420 4.420 4.810 -0.390 RESID 87 (H): C 175.497 175.497 173.736 1.761 RESID 87 (H): CA 58.090 58.090 55.648 2.442 RESID 87 (H): CB 32.870 32.870 32.870 0.000 RESID 87 (H): H 9.320 9.320 9.211 0.109 RESID 88 (S): N 109.280 109.280 122.375 -13.095 RESID 88 (S): HA 4.503 4.503 5.493 -0.990 RESID 88 (S): C 172.248 172.248 173.327 -1.079 RESID 88 (S): CA 57.560 57.560 57.492 0.068 RESID 88 (S): CB 64.890 64.890 65.235 -0.345 RESID 88 (S): H 7.370 7.370 8.652 -1.282 RESID 89 (I): N 122.260 122.260 122.235 0.025 RESID 89 (I): HA 4.265 4.265 4.426 -0.161 RESID 89 (I): C 174.569 174.569 172.875 1.694 RESID 89 (I): CA 61.110 61.110 60.577 0.534 RESID 89 (I): CB 39.960 39.960 41.716 -1.756 RESID 89 (I): H 8.400 8.400 8.932 -0.532 RESID 90 (D): N 126.690 126.690 124.266 2.424 RESID 90 (D): HA 5.064 5.064 5.511 -0.447 RESID 90 (D): C 174.469 174.469 176.168 -1.699 RESID 90 (D): CA 53.600 53.600 52.411 1.189 RESID 90 (D): CB 44.230 44.230 43.310 0.920 RESID 90 (D): H 8.800 8.800 8.383 0.417 RESID 91 (S): N 116.760 116.760 118.133 -1.373 RESID 91 (S): HA 4.781 4.781 4.475 0.306 RESID 91 (S): C 173.164 173.164 174.321 -1.157 RESID 91 (S): CA 57.430 57.430 57.984 -0.554 RESID 91 (S): CB 65.250 65.250 62.275 2.975 RESID 91 (S): H 8.500 8.500 8.535 -0.035 RESID 92 (E): N 123.420 123.420 121.628 1.792 RESID 92 (E): HA 4.355 4.355 4.344 0.011 RESID 92 (E): C 176.419 176.419 176.379 0.040 RESID 92 (E): CA 56.250 56.250 55.979 0.271 RESID 92 (E): CB 30.730 30.730 30.092 0.638 RESID 92 (E): H 8.620 8.620 8.200 0.420 RESID 93 (V): N 122.090 122.090 124.888 -2.798 RESID 93 (V): HA 4.105 4.105 4.166 -0.061 RESID 93 (V): CA 62.240 62.240 61.400 0.841 RESID 93 (V): CB 32.860 32.860 31.358 1.502 RESID 93 (V): H 8.220 8.220 8.502 -0.282 RESID 96 (K): HA 4.079 4.079 4.483 -0.404 RESID 96 (K): C 176.053 176.053 175.592 0.461 RESID 96 (K): CA 62.497 62.497 55.695 6.802 RESID 96 (K): CB 32.776 32.776 32.759 0.017 RESID 97 (K): N 126.170 126.170 126.176 -0.006 RESID 97 (K): HA 4.300 4.300 4.448 -0.148 RESID 97 (K): C 176.665 176.665 175.541 1.124 RESID 97 (K): CA 56.730 56.730 56.347 0.383 RESID 97 (K): CB 33.020 33.020 34.450 -1.430 RESID 97 (K): H 8.500 8.500 8.516 -0.016 RESID 98 (E): N 122.020 122.020 125.867 -3.847 RESID 98 (E): HA 4.226 4.226 4.448 -0.222 RESID 98 (E): C 176.382 176.382 175.624 0.758 RESID 98 (E): CA 56.890 56.890 55.830 1.060 RESID 98 (E): CB 30.410 30.410 29.147 1.263 RESID 98 (E): H 8.470 8.470 8.808 -0.338 RESID 99 (A): N 124.770 124.770 128.352 -3.582 RESID 99 (A): HA 4.281 4.281 4.409 -0.128 RESID 99 (A): C 177.723 177.723 176.901 0.822 RESID 99 (A): CA 52.880 52.880 51.574 1.306 RESID 99 (A): CB 19.320 19.320 18.781 0.539 RESID 99 (A): H 8.310 8.310 8.413 -0.103 RESID 100 (Q): N 119.190 119.190 123.418 -4.228 RESID 100 (Q): HA 4.266 4.266 4.196 0.070 RESID 100 (Q): CA 56.000 56.000 55.115 0.885 RESID 100 (Q): CB 29.970 29.970 29.032 0.938 RESID 100 (Q): H 8.280 8.280 8.232 0.048 RESID 101 (Q): N 120.421 120.421 126.141 -5.720 RESID 101 (Q): HA 4.650 4.650 4.323 0.327 RESID 101 (Q): C 175.725 175.725 175.113 0.612 RESID 101 (Q): CA 56.073 56.073 56.189 -0.116 RESID 101 (Q): CB 29.524 29.524 28.278 1.246 RESID 101 (Q): H 8.114 8.114 8.590 -0.476 RESID 102 (I): N 122.940 122.940 125.829 -2.889 RESID 102 (I): HA 4.119 4.119 4.392 -0.273 RESID 102 (I): C 175.916 175.916 174.254 1.662 RESID 102 (I): CA 61.260 61.260 60.701 0.559 RESID 102 (I): CB 38.790 38.790 40.115 -1.325 RESID 102 (I): H 8.240 8.240 8.072 0.168 RESID 103 (R): N 125.780 125.780 126.734 -0.954 RESID 103 (R): HA 4.369 4.369 4.731 -0.362 RESID 103 (R): C 175.752 175.752 175.458 0.294 RESID 103 (R): CA 55.940 55.940 55.039 0.901 RESID 103 (R): CB 31.340 31.340 31.788 -0.449 RESID 103 (R): H 8.400 8.400 8.292 0.108 RESID 104 (E): N 123.840 123.840 121.133 2.707 RESID 104 (E): HA 4.296 4.296 4.260 0.036 RESID 104 (E): C 175.314 175.314 176.658 -1.344 RESID 104 (E): CA 56.430 56.430 57.338 -0.908 RESID 104 (E): CB 30.560 30.560 30.135 0.425 RESID 104 (E): H 8.510 8.510 8.729 -0.219 N HA C CA CB H RESID 7 (K): 5.855 -0.201 2.099 1.443 -1.307 0.278 RESID 8 (K): 4.340 -0.339 -0.336 0.874 -1.106 0.075 RESID 9 (Q): 4.037 -0.159 -0.811 -0.554 1.592 -0.131 RESID 10 (Q): 1.565 0.593 0.807 -0.127 0.394 0.134 RESID 11 (Y): -0.817 -0.116 1.395 2.343 -0.699 0.288 RESID 12 (V): -3.485 -0.582 -0.056 -0.562 -0.803 -0.791 RESID 13 (T): -1.130 -0.231 0.401 0.744 0.384 -0.456 RESID 14 (I): -0.374 0.046 0.513 0.797 -0.699 0.315 RESID 15 (K): 0.876 -0.098 0.200 -0.685 -0.119 -0.331 RESID 16 (G): 1.952 ----- -1.568 -0.194 ----- 0.156 RESID 17 (T): -1.013 0.390 ----- -1.088 3.232 0.580 RESID 19 (N): ----- -0.657 -1.703 2.096 -2.759 ----- RESID 20 (G): 0.265 ----- -1.288 -0.020 ----- -1.089 RESID 21 (L): 2.099 0.321 2.064 -1.573 1.338 0.741 RESID 22 (T): -2.783 0.386 -0.183 0.256 0.235 0.395 RESID 23 (L): 3.889 -0.713 -0.070 -0.667 -1.563 0.908 RESID 24 (H): 4.839 -0.598 0.993 0.504 -3.640 -0.055 RESID 25 (L): -2.099 -0.469 1.973 -0.702 -4.947 0.223 RESID 26 (D): -2.216 -0.694 1.851 2.538 1.573 0.372 RESID 27 (D): -1.774 -0.419 2.954 0.395 -3.977 -0.217 RESID 28 (A): 2.955 0.057 1.561 0.926 -0.423 0.023 RESID 29 (C): -2.125 0.483 0.984 -3.389 3.828 -1.303 RESID 30 (S): 4.949 0.161 ----- 1.156 -1.212 1.526 RESID 31 (F): ----- -0.720 0.075 5.633 -0.537 ----- RESID 32 (D): -3.253 -0.526 2.238 4.002 0.024 -0.515 RESID 33 (E): -0.540 0.084 1.546 -0.365 0.396 -1.124 RESID 34 (L): 3.305 -0.628 0.551 2.346 0.966 -0.432 RESID 35 (L): -3.660 -0.885 1.158 0.937 -2.573 -0.062 RESID 36 (D): -1.245 -0.032 0.176 -0.584 0.891 -1.318 RESID 37 (G): 0.588 ----- -0.010 0.292 ----- 0.361 RESID 38 (L): 0.302 -0.221 -0.628 0.509 0.764 1.303 RESID 39 (Q): -0.003 -0.073 0.024 0.379 0.387 0.243 RESID 40 (N): -2.512 0.039 0.339 0.118 0.664 -0.855 RESID 41 (M): -0.346 0.139 -0.562 -0.648 -0.219 0.596 RESID 42 (L): -3.233 0.331 -1.836 -2.280 -0.161 -0.193 RESID 43 (S): 1.186 0.134 -0.401 -2.019 0.416 -0.250 RESID 44 (I): 1.591 0.173 -0.372 -1.342 -0.206 0.132 RESID 45 (E): -0.351 0.106 -0.646 3.898 -0.795 0.063 RESID 46 (Q): -0.634 -0.324 2.370 0.626 -1.499 0.212 RESID 47 (Y): -2.700 -0.212 0.954 1.551 0.289 -0.295 RESID 48 (T): -8.767 0.354 2.000 -0.436 2.144 0.249 RESID 49 (D): -4.043 0.403 -0.037 -2.921 -0.529 -0.085 RESID 50 (G): 5.665 ----- 0.314 0.418 ----- 1.305 RESID 51 (K): -1.481 -0.378 0.622 -0.190 -3.792 -0.466 RESID 52 (G): -1.379 ----- 1.655 -0.063 ----- -0.001 RESID 53 (Q): -1.161 0.216 -0.213 -0.728 2.379 -0.553 RESID 54 (K): -7.186 -0.016 1.099 0.188 1.022 0.011 RESID 55 (I): -4.778 -0.590 -0.480 -0.426 2.219 0.421 RESID 56 (S): -0.286 -0.635 0.236 1.050 0.765 0.103 RESID 57 (V): -4.533 0.813 -0.157 -1.169 2.688 -0.107 RESID 58 (H): 2.062 0.033 -0.509 0.106 1.723 1.004 RESID 59 (V): -0.195 0.413 -0.506 0.817 -0.077 -0.251 RESID 60 (K): 3.994 0.230 0.647 -0.716 1.022 0.607 RESID 61 (L): 0.132 -0.614 0.533 -0.486 0.753 -0.849 RESID 62 (G): 4.093 ----- 0.190 0.247 ----- 0.367 RESID 63 (N): 3.425 0.008 -0.967 0.967 1.662 2.211 RESID 64 (R): 0.490 0.001 -2.412 -0.482 4.124 -0.031 RESID 65 (F): 8.887 0.476 2.811 -1.683 2.842 0.613 RESID 66 (L): 4.314 -0.064 0.669 -1.034 -0.815 0.388 RESID 67 (Y): -4.394 0.153 0.678 -0.398 1.390 -0.720 RESID 68 (K): -0.527 0.036 0.366 1.320 -0.089 0.392 RESID 69 (E): -2.070 0.020 0.506 0.347 -0.207 0.606 RESID 70 (Q): 0.101 -0.037 -0.548 -0.090 0.884 -0.752 RESID 71 (E): 0.784 -0.389 0.406 1.324 0.296 0.526 RESID 72 (E): -1.197 0.069 -0.134 -0.056 -0.090 0.125 RESID 73 (Q): 2.035 0.024 1.850 1.034 0.911 -0.293 RESID 74 (L): 5.065 -0.702 -0.954 1.901 0.592 1.063 RESID 75 (T): -3.489 -0.365 0.151 0.222 0.405 0.067 RESID 76 (E): -0.553 0.010 0.980 -0.378 0.402 0.085 RESID 77 (L): 2.293 -0.140 1.030 0.475 0.747 0.151 RESID 78 (I): 1.020 -0.372 -1.534 2.304 0.331 -0.155 RESID 79 (A): -6.526 0.185 -1.149 -1.964 0.498 -0.438 RESID 80 (S): -0.417 -0.039 -0.489 -0.039 -0.329 -0.325 RESID 81 (K): 6.209 -0.195 0.950 -1.274 -2.429 -0.254 RESID 82 (K): -0.029 0.267 0.506 2.501 1.752 0.530 RESID 83 (D): -2.880 0.132 -1.398 0.030 -0.431 0.526 RESID 84 (L): -0.953 0.747 -0.755 0.818 0.802 0.395 RESID 85 (F): -3.160 0.207 -1.573 -0.982 5.192 -0.084 RESID 86 (V): 2.556 -0.875 -0.349 2.338 -2.339 0.899 RESID 87 (H): 4.026 -0.390 1.761 2.442 0.000 0.109 RESID 88 (S): -13.095 -0.990 -1.079 0.068 -0.345 -1.282 RESID 89 (I): 0.025 -0.161 1.694 0.534 -1.756 -0.532 RESID 90 (D): 2.424 -0.447 -1.699 1.189 0.920 0.417 RESID 91 (S): -1.373 0.306 -1.157 -0.554 2.975 -0.035 RESID 92 (E): 1.792 0.011 0.040 0.271 0.638 0.420 RESID 93 (V): -2.798 -0.061 ----- 0.841 1.502 -0.282 RESID 96 (K): ----- -0.404 0.461 6.802 0.017 ----- RESID 97 (K): -0.006 -0.148 1.124 0.383 -1.430 -0.016 RESID 98 (E): -3.847 -0.222 0.758 1.060 1.263 -0.338 RESID 99 (A): -3.582 -0.128 0.822 1.306 0.539 -0.103 RESID 100 (Q): -4.228 0.070 ----- 0.885 0.938 0.048 RESID 101 (Q): -5.720 0.327 0.612 -0.116 1.246 -0.476 RESID 102 (I): -2.889 -0.273 1.662 0.559 -1.325 0.168 RESID 103 (R): -0.954 -0.362 0.294 0.901 -0.449 0.108 RESID 104 (E): 2.707 0.036 -1.344 -0.908 0.425 -0.219 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 92 Average Difference: 0.284 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 100 Average Difference: 0.065 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 92 Average Difference: -0.271 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 96 Average Difference: -0.356 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 90 Average Difference: -0.223 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 92 Average Difference: -0.052 +/- 0.603 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.144 0.177 RESID 6 (T): C 174.339 174.339 174.173 0.166 RESID 6 (T): CA 62.139 62.139 64.031 -1.891 RESID 6 (T): CB 69.788 69.788 69.465 0.324 RESID 7 (K): N 124.350 124.350 118.152 6.198 RESID 7 (K): HA 4.265 4.265 4.403 -0.138 RESID 7 (K): C 176.341 176.341 174.263 2.078 RESID 7 (K): CA 56.980 56.980 55.675 1.305 RESID 7 (K): CB 33.110 33.110 34.199 -1.089 RESID 7 (K): H 8.320 8.320 7.985 0.335 RESID 8 (K): N 123.170 123.170 118.941 4.229 RESID 8 (K): HA 4.253 4.253 4.544 -0.291 RESID 8 (K): C 176.083 176.083 176.062 0.021 RESID 8 (K): CA 56.450 56.450 55.736 0.714 RESID 8 (K): CB 33.480 33.480 34.480 -1.000 RESID 8 (K): H 8.340 8.340 8.096 0.244 RESID 9 (Q): N 123.010 123.010 118.593 4.417 RESID 9 (Q): HA 4.289 4.289 4.492 -0.203 RESID 9 (Q): C 174.914 174.914 175.845 -0.931 RESID 9 (Q): CA 56.520 56.520 57.086 -0.566 RESID 9 (Q): CB 30.790 30.790 29.242 1.548 RESID 9 (Q): H 8.440 8.440 8.611 -0.171 RESID 10 (Q): N 121.180 121.180 120.626 0.554 RESID 10 (Q): HA 4.769 4.769 4.383 0.386 RESID 10 (Q): C 175.865 175.865 175.274 0.591 RESID 10 (Q): CA 55.580 55.580 55.823 -0.243 RESID 10 (Q): CB 29.630 29.630 28.706 0.924 RESID 10 (Q): H 8.170 8.170 8.181 -0.011 RESID 11 (Y): N 120.110 120.110 121.204 -1.094 RESID 11 (Y): HA 4.769 4.769 4.824 -0.055 RESID 11 (Y): C 174.319 174.319 172.777 1.542 RESID 11 (Y): CA 58.490 58.490 56.227 2.263 RESID 11 (Y): CB 39.350 39.350 40.016 -0.666 RESID 11 (Y): H 8.470 8.470 8.370 0.100 RESID 12 (V): N 117.030 117.030 120.228 -3.198 RESID 12 (V): HA 4.793 4.793 5.065 -0.272 RESID 12 (V): C 174.636 174.636 174.712 -0.076 RESID 12 (V): CA 60.730 60.730 60.807 -0.077 RESID 12 (V): CB 34.790 34.790 35.699 -0.909 RESID 12 (V): H 7.590 7.590 8.360 -0.770 RESID 13 (T): N 121.770 121.770 121.853 -0.083 RESID 13 (T): HA 4.615 4.615 4.822 -0.207 RESID 13 (T): C 173.030 173.030 172.501 0.529 RESID 13 (T): CA 61.540 61.540 61.261 0.279 RESID 13 (T): CB 71.050 71.050 70.861 0.189 RESID 13 (T): H 8.620 8.620 9.039 -0.419 RESID 14 (I): N 126.190 126.190 127.215 -1.025 RESID 14 (I): HA 4.781 4.781 4.615 0.166 RESID 14 (I): C 175.112 175.112 174.579 0.533 RESID 14 (I): CA 61.120 61.120 60.591 0.529 RESID 14 (I): CB 40.340 40.340 40.999 -0.659 RESID 14 (I): H 8.890 8.890 8.578 0.312 RESID 15 (K): N 127.020 127.020 126.720 0.300 RESID 15 (K): HA 4.734 4.734 4.841 -0.107 RESID 15 (K): C 175.409 175.409 175.239 0.170 RESID 15 (K): CA 54.740 54.740 54.902 -0.162 RESID 15 (K): CB 35.430 35.430 35.479 -0.049 RESID 15 (K): H 8.850 8.850 9.160 -0.310 RESID 16 (G): N 112.120 112.120 110.159 1.961 RESID 16 (G): C 172.566 172.566 173.329 -0.763 RESID 16 (G): CA 45.560 45.560 45.672 -0.112 RESID 16 (G): H 8.870 8.870 8.648 0.222 RESID 17 (T): N 114.520 114.520 114.909 -0.389 RESID 17 (T): HA 4.753 4.753 4.325 0.428 RESID 17 (T): CA 60.360 60.360 60.990 -0.630 RESID 17 (T): CB 72.040 72.040 68.646 3.394 RESID 17 (T): H 8.380 8.380 7.780 0.600 RESID 19 (N): HA 4.778 4.778 5.550 -0.772 RESID 19 (N): C 174.616 174.616 176.079 -1.463 RESID 19 (N): CA 53.700 53.700 51.323 2.377 RESID 19 (N): CB 39.018 39.018 42.430 -3.412 RESID 20 (G): N 108.600 108.600 107.948 0.652 RESID 20 (G): C 172.297 172.297 173.494 -1.197 RESID 20 (G): CA 46.310 46.310 46.167 0.143 RESID 20 (G): H 7.590 7.590 8.583 -0.993 RESID 21 (L): N 123.210 123.210 120.769 2.441 RESID 21 (L): HA 5.015 5.015 4.783 0.232 RESID 21 (L): C 176.202 176.202 174.377 1.825 RESID 21 (L): CA 54.090 54.090 55.440 -1.350 RESID 21 (L): CB 45.940 45.940 44.010 1.931 RESID 21 (L): H 8.760 8.760 7.957 0.803 RESID 22 (T): N 120.430 120.430 123.622 -3.192 RESID 22 (T): HA 5.191 5.191 4.774 0.417 RESID 22 (T): C 172.852 172.852 173.168 -0.316 RESID 22 (T): CA 61.850 61.850 61.653 0.197 RESID 22 (T): CB 69.800 69.800 69.361 0.439 RESID 22 (T): H 9.150 9.150 8.668 0.482 RESID 23 (L): N 127.110 127.110 123.095 4.015 RESID 23 (L): HA 4.910 4.910 5.507 -0.597 RESID 23 (L): C 174.200 174.200 174.268 -0.068 RESID 23 (L): CA 52.770 52.770 53.449 -0.679 RESID 23 (L): CB 44.220 44.220 45.801 -1.581 RESID 23 (L): H 8.870 8.870 7.920 0.950 RESID 24 (H): N 124.600 124.600 119.817 4.783 RESID 24 (H): HA 4.875 4.875 5.840 -0.965 RESID 24 (H): C 174.033 174.033 172.866 1.167 RESID 24 (H): CA 56.000 56.000 55.484 0.516 RESID 24 (H): CB 30.400 30.400 34.328 -3.928 RESID 24 (H): H 9.160 9.160 9.213 -0.053 RESID 25 (L): N 125.950 125.950 127.162 -1.212 RESID 25 (L): HA 4.382 4.382 4.886 -0.504 RESID 25 (L): C 175.806 175.806 173.685 2.121 RESID 25 (L): CA 53.250 53.250 53.824 -0.574 RESID 25 (L): CB 41.030 41.030 46.068 -5.038 RESID 25 (L): H 8.420 8.420 7.617 0.803 RESID 26 (D): N 126.170 126.170 128.485 -2.315 RESID 26 (D): HA 4.344 4.344 5.062 -0.718 RESID 26 (D): C 176.302 176.302 174.810 1.492 RESID 26 (D): CA 56.480 56.480 54.000 2.480 RESID 26 (D): CB 43.880 43.880 41.707 2.173 RESID 26 (D): H 8.630 8.630 8.236 0.394 RESID 27 (D): N 122.430 122.430 122.570 -0.140 RESID 27 (D): HA 4.540 4.540 4.777 -0.237 RESID 27 (D): C 176.381 176.381 173.790 2.591 RESID 27 (D): CA 54.060 54.060 53.701 0.359 RESID 27 (D): CB 40.820 40.820 44.995 -4.175 RESID 27 (D): H 8.150 8.150 8.375 -0.225 RESID 28 (A): N 123.520 123.520 121.201 2.319 RESID 28 (A): HA 4.600 4.600 4.607 -0.007 RESID 28 (A): C 178.324 178.324 176.180 2.144 RESID 28 (A): CA 52.860 52.860 52.026 0.834 RESID 28 (A): CB 20.790 20.790 20.811 -0.021 RESID 28 (A): H 8.480 8.480 8.370 0.110 RESID 29 (C): N 115.580 115.580 117.444 -1.864 RESID 29 (C): HA 4.680 4.680 4.241 0.439 RESID 29 (C): C 174.696 174.696 174.315 0.381 RESID 29 (C): CA 56.060 56.060 59.433 -3.373 RESID 29 (C): CB 29.050 29.050 25.158 3.892 RESID 29 (C): H 7.510 7.510 8.695 -1.185 RESID 30 (S): N 119.090 119.090 113.900 5.190 RESID 30 (S): HA 4.500 4.500 4.326 0.174 RESID 30 (S): CA 58.370 58.370 56.751 1.619 RESID 30 (S): CB 64.170 64.170 64.779 -0.609 RESID 30 (S): H 9.170 9.170 7.503 1.667 RESID 31 (F): HA 4.041 4.041 4.804 -0.763 RESID 31 (F): C 176.440 176.440 176.078 0.362 RESID 31 (F): CA 62.491 62.491 56.672 5.819 RESID 31 (F): CB 39.018 39.018 39.588 -0.570 RESID 32 (D): N 116.020 116.020 120.059 -4.039 RESID 32 (D): HA 4.139 4.139 4.666 -0.527 RESID 32 (D): C 178.978 178.978 176.650 2.328 RESID 32 (D): CA 57.670 57.670 53.657 4.013 RESID 32 (D): CB 40.290 40.290 40.456 -0.166 RESID 32 (D): H 8.370 8.370 8.883 -0.513 RESID 33 (E): N 120.170 120.170 120.486 -0.316 RESID 33 (E): HA 4.149 4.149 4.086 0.063 RESID 33 (E): C 179.256 179.256 178.262 0.994 RESID 33 (E): CA 58.810 58.810 58.978 -0.168 RESID 33 (E): CB 29.510 29.510 29.006 0.504 RESID 33 (E): H 7.560 7.560 8.777 -1.217 RESID 34 (L): N 121.930 121.930 118.602 3.328 RESID 34 (L): HA 3.755 3.755 4.274 -0.519 RESID 34 (L): C 178.205 178.205 178.687 -0.482 RESID 34 (L): CA 57.910 57.910 56.590 1.320 RESID 34 (L): CB 41.980 41.980 40.974 1.006 RESID 34 (L): H 7.730 7.730 8.227 -0.497 RESID 35 (L): N 118.190 118.190 120.774 -2.584 RESID 35 (L): HA 3.575 3.575 4.194 -0.619 RESID 35 (L): C 179.295 179.295 178.216 1.079 RESID 35 (L): CA 57.990 57.990 57.457 0.533 RESID 35 (L): CB 40.900 40.900 42.326 -1.426 RESID 35 (L): H 7.880 7.880 7.734 0.146 RESID 36 (D): N 118.760 118.760 120.293 -1.533 RESID 36 (D): HA 4.308 4.308 4.307 0.001 RESID 36 (D): C 178.819 178.819 178.359 0.460 RESID 36 (D): CA 57.570 57.570 57.773 -0.203 RESID 36 (D): CB 41.500 41.500 40.601 0.899 RESID 36 (D): H 7.580 7.580 8.816 -1.236 RESID 37 (G): N 107.520 107.520 107.422 0.098 RESID 37 (G): C 176.678 176.678 176.714 -0.036 RESID 37 (G): CA 47.340 47.340 47.199 0.141 RESID 37 (G): H 8.210 8.210 8.128 0.082 RESID 38 (L): N 123.680 123.680 123.342 0.338 RESID 38 (L): HA 4.007 4.007 4.166 -0.159 RESID 38 (L): C 177.769 177.769 178.581 -0.812 RESID 38 (L): CA 57.970 57.970 57.385 0.586 RESID 38 (L): CB 42.250 42.250 41.438 0.812 RESID 38 (L): H 8.800 8.800 7.324 1.476 RESID 39 (Q): N 118.840 118.840 118.755 0.085 RESID 39 (Q): HA 3.887 3.887 3.961 -0.074 RESID 39 (Q): C 178.443 178.443 178.413 0.030 RESID 39 (Q): CA 59.450 59.450 59.057 0.393 RESID 39 (Q): CB 28.400 28.400 28.066 0.334 RESID 39 (Q): H 8.460 8.460 8.287 0.173 RESID 40 (N): N 116.110 116.110 118.695 -2.585 RESID 40 (N): HA 4.488 4.488 4.405 0.083 RESID 40 (N): C 177.491 177.491 177.077 0.414 RESID 40 (N): CA 56.330 56.330 56.424 -0.094 RESID 40 (N): CB 39.230 39.230 38.763 0.467 RESID 40 (N): H 7.810 7.810 8.627 -0.817 RESID 41 (M): N 119.840 119.840 120.405 -0.565 RESID 41 (M): HA 4.344 4.344 4.128 0.215 RESID 41 (M): C 177.551 177.551 178.100 -0.549 RESID 41 (M): CA 58.140 58.140 59.043 -0.903 RESID 41 (M): CB 32.600 32.600 32.690 -0.090 RESID 41 (M): H 8.060 8.060 7.490 0.570 RESID 42 (L): N 116.680 116.680 119.228 -2.548 RESID 42 (L): HA 4.236 4.236 3.898 0.338 RESID 42 (L): C 177.055 177.055 179.022 -1.967 RESID 42 (L): CA 55.850 55.850 58.103 -2.253 RESID 42 (L): CB 41.490 41.490 41.844 -0.354 RESID 42 (L): H 8.280 8.280 8.215 0.065 RESID 43 (S): N 113.420 113.420 112.012 1.408 RESID 43 (S): HA 4.452 4.452 4.301 0.151 RESID 43 (S): C 174.755 174.755 175.142 -0.387 RESID 43 (S): CA 59.340 59.340 61.211 -1.871 RESID 43 (S): CB 63.580 63.580 63.075 0.506 RESID 43 (S): H 7.650 7.650 7.911 -0.261 RESID 44 (I): N 120.390 120.390 119.161 1.229 RESID 44 (I): HA 4.188 4.188 3.917 0.271 RESID 44 (I): C 176.440 176.440 176.813 -0.373 RESID 44 (I): CA 61.500 61.500 63.358 -1.858 RESID 44 (I): CB 38.640 38.640 38.755 -0.115 RESID 44 (I): H 7.590 7.590 7.394 0.196 RESID 45 (E): N 118.850 118.850 117.203 1.647 RESID 45 (E): HA 4.272 4.272 4.318 -0.046 RESID 45 (E): C 176.698 176.698 177.242 -0.544 RESID 45 (E): CA 61.950 61.950 56.872 5.078 RESID 45 (E): CB 29.840 29.840 30.937 -1.097 RESID 45 (E): H 8.200 8.200 7.785 0.415 RESID 46 (Q): N 118.260 118.260 119.649 -1.389 RESID 46 (Q): HA 4.212 4.212 4.566 -0.354 RESID 46 (Q): C 176.361 176.361 174.321 2.040 RESID 46 (Q): CA 56.770 56.770 55.806 0.964 RESID 46 (Q): CB 28.920 28.920 30.048 -1.128 RESID 46 (Q): H 8.270 8.270 8.204 0.066 RESID 47 (Y): N 117.690 117.690 119.184 -1.494 RESID 47 (Y): HA 4.701 4.701 4.897 -0.196 RESID 47 (Y): C 175.588 175.588 174.393 1.195 RESID 47 (Y): CA 58.290 58.290 56.504 1.786 RESID 47 (Y): CB 39.250 39.250 39.056 0.194 RESID 47 (Y): H 7.980 7.980 8.132 -0.152 RESID 48 (T): N 108.930 108.930 117.890 -8.960 RESID 48 (T): HA 4.464 4.464 4.126 0.338 RESID 48 (T): C 176.381 176.381 174.020 2.361 RESID 48 (T): CA 61.150 61.150 61.913 -0.763 RESID 48 (T): CB 70.190 70.190 68.707 1.483 RESID 48 (T): H 7.570 7.570 7.336 0.234 RESID 49 (D): N 121.350 121.350 125.608 -4.258 RESID 49 (D): HA 4.752 4.752 4.580 0.172 RESID 49 (D): C 177.015 177.015 177.181 -0.166 RESID 49 (D): CA 53.710 53.710 55.950 -2.240 RESID 49 (D): CB 41.200 41.200 41.919 -0.719 RESID 49 (D): H 8.100 8.100 8.358 -0.258 RESID 50 (G): N 112.360 112.360 107.295 5.065 RESID 50 (G): C 175.449 175.449 175.437 0.012 RESID 50 (G): CA 46.000 46.000 45.927 0.073 RESID 50 (G): H 9.080 9.080 7.829 1.251 RESID 51 (K): N 119.510 119.510 122.209 -2.699 RESID 51 (K): HA 4.200 4.200 4.505 -0.305 RESID 51 (K): C 177.214 177.214 176.775 0.439 RESID 51 (K): CA 56.540 56.540 56.679 -0.139 RESID 51 (K): CB 31.420 31.420 34.330 -2.910 RESID 51 (K): H 8.590 8.590 8.671 -0.081 RESID 52 (G): N 108.180 108.180 109.010 -0.830 RESID 52 (G): C 174.279 174.279 172.571 1.708 RESID 52 (G): CA 45.450 45.450 45.372 0.078 RESID 52 (G): H 8.670 8.670 8.591 0.079 RESID 53 (Q): N 120.010 120.010 121.650 -1.640 RESID 53 (Q): HA 4.440 4.440 4.260 0.180 RESID 53 (Q): C 175.001 175.001 175.370 -0.369 RESID 53 (Q): CA 54.580 54.580 54.863 -0.283 RESID 53 (Q): CB 30.330 30.330 27.921 2.409 RESID 53 (Q): H 7.860 7.860 8.536 -0.676 RESID 54 (K): N 120.420 120.420 127.951 -7.531 RESID 54 (K): HA 4.704 4.704 4.432 0.272 RESID 54 (K): C 176.753 176.753 175.751 1.002 RESID 54 (K): CA 55.830 55.830 56.106 -0.276 RESID 54 (K): CB 33.850 33.850 32.150 1.700 RESID 54 (K): H 8.250 8.250 8.193 0.057 RESID 55 (I): N 125.360 125.360 129.986 -4.626 RESID 55 (I): HA 4.169 4.169 4.609 -0.440 RESID 55 (I): C 174.405 174.405 174.601 -0.196 RESID 55 (I): CA 60.350 60.350 60.889 -0.539 RESID 55 (I): CB 39.690 39.690 37.421 2.269 RESID 55 (I): H 9.050 9.050 9.088 -0.038 RESID 56 (S): N 121.850 121.850 123.575 -1.725 RESID 56 (S): HA 4.480 4.480 5.135 -0.655 RESID 56 (S): C 174.105 174.105 173.870 0.235 RESID 56 (S): CA 57.410 57.410 56.016 1.394 RESID 56 (S): CB 64.080 64.080 63.428 0.652 RESID 56 (S): H 8.330 8.330 8.784 -0.454 RESID 57 (V): N 123.190 123.190 127.134 -3.944 RESID 57 (V): HA 4.861 4.861 3.986 0.875 RESID 57 (V): C 174.869 174.869 174.548 0.321 RESID 57 (V): CA 61.130 61.130 62.500 -1.370 RESID 57 (V): CB 33.600 33.600 30.848 2.752 RESID 57 (V): H 8.680 8.680 8.178 0.502 RESID 58 (H): N 129.590 129.590 127.867 1.723 RESID 58 (H): HA 5.076 5.076 5.041 0.035 RESID 58 (H): C 174.351 174.351 174.710 -0.359 RESID 58 (H): CA 54.420 54.420 53.964 0.456 RESID 58 (H): CB 31.720 31.720 29.903 1.817 RESID 58 (H): H 9.050 9.050 8.043 1.007 RESID 59 (V): N 125.260 125.260 124.937 0.323 RESID 59 (V): HA 4.408 4.408 4.066 0.342 RESID 59 (V): C 174.460 174.460 175.142 -0.682 RESID 59 (V): CA 62.370 62.370 61.807 0.563 RESID 59 (V): CB 32.760 32.760 32.083 0.677 RESID 59 (V): H 8.800 8.800 9.077 -0.277 RESID 60 (K): N 128.520 128.520 126.807 1.713 RESID 60 (K): HA 4.909 4.909 4.786 0.123 RESID 60 (K): C 175.825 175.825 175.805 0.020 RESID 60 (K): CA 54.450 54.450 54.591 -0.141 RESID 60 (K): CB 32.490 32.490 31.202 1.288 RESID 60 (K): H 9.040 9.040 8.321 0.719 RESID 61 (L): N 121.430 121.430 120.353 1.077 RESID 61 (L): HA 4.527 4.527 4.912 -0.385 RESID 61 (L): C 178.910 178.910 178.221 0.689 RESID 61 (L): CA 54.410 54.410 55.269 -0.859 RESID 61 (L): CB 44.330 44.330 43.324 1.006 RESID 61 (L): H 8.700 8.700 9.104 -0.404 RESID 62 (G): N 110.520 110.520 106.088 4.432 RESID 62 (G): C 175.350 175.350 174.759 0.591 RESID 62 (G): CA 46.710 46.710 46.177 0.533 RESID 62 (G): H 9.060 9.060 8.736 0.324 RESID 63 (N): N 127.090 127.090 124.018 3.072 RESID 63 (N): HA 4.778 4.778 4.791 -0.013 RESID 63 (N): C 174.214 174.214 175.164 -0.950 RESID 63 (N): CA 52.910 52.910 51.913 0.998 RESID 63 (N): CB 38.100 38.100 36.408 1.692 RESID 63 (N): H 10.390 10.390 8.305 2.085 RESID 64 (R): N 121.850 121.850 120.560 1.290 RESID 64 (R): HA 4.265 4.265 4.289 -0.024 RESID 64 (R): C 174.214 174.214 176.506 -2.292 RESID 64 (R): CA 56.330 56.330 56.680 -0.350 RESID 64 (R): CB 33.860 33.860 30.295 3.565 RESID 64 (R): H 7.520 7.520 7.525 -0.005 RESID 65 (F): N 127.760 127.760 119.279 8.481 RESID 65 (F): HA 4.503 4.503 4.044 0.459 RESID 65 (F): C 176.508 176.508 173.701 2.807 RESID 65 (F): CA 56.760 56.760 58.440 -1.680 RESID 65 (F): CB 40.430 40.430 37.686 2.744 RESID 65 (F): H 8.580 8.580 8.120 0.460 RESID 66 (L): N 125.260 125.260 121.398 3.862 RESID 66 (L): HA 4.288 4.288 4.288 -0.000 RESID 66 (L): C 176.508 176.508 175.182 1.326 RESID 66 (L): CA 53.080 53.080 53.538 -0.458 RESID 66 (L): CB 43.170 43.170 44.581 -1.411 RESID 66 (L): H 8.040 8.040 7.573 0.467 RESID 67 (Y): N 120.480 120.480 123.263 -2.783 RESID 67 (Y): HA 4.515 4.515 4.368 0.147 RESID 67 (Y): C 177.791 177.791 176.958 0.833 RESID 67 (Y): CA 58.120 58.120 57.931 0.189 RESID 67 (Y): CB 39.320 39.320 38.218 1.102 RESID 67 (Y): H 7.880 7.880 8.316 -0.436 RESID 68 (K): N 125.020 125.020 125.410 -0.390 RESID 68 (K): HA 4.034 4.034 4.264 -0.230 RESID 68 (K): C 178.364 178.364 177.831 0.533 RESID 68 (K): CA 60.130 60.130 59.175 0.955 RESID 68 (K): CB 32.150 32.150 32.206 -0.056 RESID 68 (K): H 9.120 9.120 8.795 0.325 RESID 69 (E): N 116.430 116.430 118.705 -2.275 RESID 69 (E): HA 4.133 4.133 4.066 0.067 RESID 69 (E): C 179.538 179.538 179.122 0.416 RESID 69 (E): CA 60.030 60.030 60.116 -0.086 RESID 69 (E): CB 28.560 28.560 28.833 -0.273 RESID 69 (E): H 9.460 9.460 8.911 0.549 RESID 70 (Q): N 117.670 117.670 116.776 0.894 RESID 70 (Q): HA 4.120 4.120 4.146 -0.026 RESID 70 (Q): C 177.955 177.955 178.412 -0.457 RESID 70 (Q): CA 57.950 57.950 58.257 -0.307 RESID 70 (Q): CB 29.290 29.290 28.477 0.813 RESID 70 (Q): H 7.000 7.000 7.944 -0.944 RESID 71 (E): N 120.850 120.850 119.870 0.980 RESID 71 (E): HA 3.668 3.668 4.186 -0.518 RESID 71 (E): C 179.429 179.429 178.779 0.650 RESID 71 (E): CA 60.620 60.620 59.150 1.470 RESID 71 (E): CB 29.660 29.660 29.514 0.146 RESID 71 (E): H 8.080 8.080 7.536 0.544 RESID 72 (E): N 119.670 119.670 121.069 -1.399 RESID 72 (E): HA 4.038 4.038 3.942 0.096 RESID 72 (E): C 178.446 178.446 178.723 -0.277 RESID 72 (E): CA 59.690 59.690 59.562 0.128 RESID 72 (E): CB 29.350 29.350 29.671 -0.321 RESID 72 (E): H 8.390 8.390 8.634 -0.244 RESID 73 (Q): N 119.030 119.030 117.209 1.821 RESID 73 (Q): HA 4.110 4.110 4.063 0.047 RESID 73 (Q): C 179.320 179.320 177.648 1.672 RESID 73 (Q): CA 59.470 59.470 58.567 0.903 RESID 73 (Q): CB 29.480 29.480 28.498 0.982 RESID 73 (Q): H 7.730 7.730 8.151 -0.421 RESID 74 (L): N 119.760 119.760 114.237 5.523 RESID 74 (L): HA 3.918 3.918 4.593 -0.675 RESID 74 (L): C 177.818 177.818 178.760 -0.942 RESID 74 (L): CA 58.720 58.720 56.703 2.017 RESID 74 (L): CB 42.890 42.890 42.108 0.782 RESID 74 (L): H 8.290 8.290 7.387 0.903 RESID 75 (T): N 113.520 113.520 117.450 -3.930 RESID 75 (T): HA 3.680 3.680 3.997 -0.317 RESID 75 (T): C 176.480 176.480 176.247 0.233 RESID 75 (T): CA 66.990 66.990 67.002 -0.012 RESID 75 (T): CB 68.640 68.640 68.136 0.504 RESID 75 (T): H 8.450 8.450 8.174 0.276 RESID 76 (E): N 121.340 121.340 121.482 -0.142 RESID 76 (E): HA 4.014 4.014 4.042 -0.028 RESID 76 (E): C 178.965 178.965 178.590 0.375 RESID 76 (E): CA 59.190 59.190 59.459 -0.269 RESID 76 (E): CB 29.590 29.590 29.247 0.343 RESID 76 (E): H 8.330 8.330 7.919 0.411 RESID 77 (L): N 120.170 120.170 118.599 1.571 RESID 77 (L): HA 3.955 3.955 4.085 -0.130 RESID 77 (L): C 180.057 180.057 178.551 1.506 RESID 77 (L): CA 58.510 58.510 57.977 0.533 RESID 77 (L): CB 42.716 42.716 42.059 0.658 RESID 77 (L): H 7.560 7.560 7.498 0.062 RESID 78 (I): N 119.930 119.930 118.433 1.497 RESID 78 (I): HA 3.429 3.429 3.827 -0.398 RESID 78 (I): C 176.043 176.043 177.970 -1.927 RESID 78 (I): CA 65.740 65.740 63.846 1.894 RESID 78 (I): CB 37.960 37.960 37.622 0.338 RESID 78 (I): H 7.740 7.740 7.752 -0.012 RESID 79 (A): N 116.940 116.940 123.149 -6.209 RESID 79 (A): HA 4.229 4.229 4.015 0.214 RESID 79 (A): C 178.719 178.719 179.521 -0.802 RESID 79 (A): CA 53.390 53.390 55.199 -1.809 RESID 79 (A): CB 18.500 18.500 17.821 0.679 RESID 79 (A): H 8.210 8.210 8.493 -0.283 RESID 80 (S): N 113.260 113.260 112.824 0.436 RESID 80 (S): HA 4.253 4.253 4.291 -0.038 RESID 80 (S): C 174.869 174.869 175.389 -0.520 RESID 80 (S): CA 60.550 60.550 60.187 0.363 RESID 80 (S): CB 63.130 63.130 63.544 -0.414 RESID 80 (S): H 7.600 7.600 7.975 -0.375 RESID 81 (K): N 123.510 123.510 118.719 4.791 RESID 81 (K): HA 4.527 4.527 4.688 -0.161 RESID 81 (K): C 176.289 176.289 175.271 1.018 RESID 81 (K): CA 54.000 54.000 55.341 -1.341 RESID 81 (K): CB 30.440 30.440 32.965 -2.525 RESID 81 (K): H 7.690 7.690 7.990 -0.300 RESID 82 (K): N 120.760 120.760 120.716 0.044 RESID 82 (K): HA 4.539 4.539 4.252 0.287 RESID 82 (K): C 176.835 176.835 176.224 0.611 RESID 82 (K): CA 59.090 59.090 56.668 2.422 RESID 82 (K): CB 32.330 32.330 30.916 1.414 RESID 82 (K): H 8.190 8.190 7.809 0.381 RESID 83 (D): N 117.280 117.280 119.996 -2.716 RESID 83 (D): HA 4.659 4.659 4.619 0.040 RESID 83 (D): C 174.460 174.460 175.727 -1.267 RESID 83 (D): CA 55.390 55.390 54.352 1.038 RESID 83 (D): CB 40.680 40.680 41.260 -0.580 RESID 83 (D): H 8.670 8.670 8.004 0.666 RESID 84 (L): N 117.780 117.780 119.417 -1.637 RESID 84 (L): HA 5.100 5.100 4.260 0.841 RESID 84 (L): C 176.753 176.753 176.839 -0.086 RESID 84 (L): CA 54.560 54.560 53.542 1.018 RESID 84 (L): CB 43.690 43.690 42.685 1.005 RESID 84 (L): H 7.640 7.640 7.404 0.236 RESID 85 (F): N 117.610 117.610 120.655 -3.045 RESID 85 (F): HA 4.754 4.754 4.545 0.209 RESID 85 (F): C 173.204 173.204 174.721 -1.517 RESID 85 (F): CA 56.400 56.400 57.890 -1.490 RESID 85 (F): CB 42.000 42.000 37.441 4.559 RESID 85 (F): H 8.280 8.280 8.622 -0.342 RESID 86 (V): N 123.600 123.600 121.718 1.882 RESID 86 (V): HA 3.882 3.882 5.205 -1.323 RESID 86 (V): C 174.651 174.651 175.136 -0.485 RESID 86 (V): CA 63.640 63.640 60.504 3.136 RESID 86 (V): CB 31.440 31.440 33.713 -2.273 RESID 86 (V): H 8.880 8.880 7.878 1.002 RESID 87 (H): N 130.690 130.690 127.754 2.936 RESID 87 (H): HA 4.420 4.420 4.928 -0.508 RESID 87 (H): C 175.497 175.497 173.699 1.798 RESID 87 (H): CA 58.090 58.090 55.803 2.287 RESID 87 (H): CB 32.870 32.870 33.072 -0.202 RESID 87 (H): H 9.320 9.320 9.242 0.078 RESID 88 (S): N 109.280 109.280 121.263 -11.983 RESID 88 (S): HA 4.503 4.503 5.532 -1.029 RESID 88 (S): C 172.248 172.248 173.357 -1.109 RESID 88 (S): CA 57.560 57.560 57.654 -0.094 RESID 88 (S): CB 64.890 64.890 65.015 -0.125 RESID 88 (S): H 7.370 7.370 8.705 -1.335 RESID 89 (I): N 122.260 122.260 123.436 -1.176 RESID 89 (I): HA 4.265 4.265 4.564 -0.299 RESID 89 (I): C 174.569 174.569 173.093 1.476 RESID 89 (I): CA 61.110 61.110 60.448 0.662 RESID 89 (I): CB 39.960 39.960 42.386 -2.426 RESID 89 (I): H 8.400 8.400 8.908 -0.508 RESID 90 (D): N 126.690 126.690 125.826 0.864 RESID 90 (D): HA 5.064 5.064 5.534 -0.470 RESID 90 (D): C 174.469 174.469 176.752 -2.283 RESID 90 (D): CA 53.600 53.600 51.730 1.870 RESID 90 (D): CB 44.230 44.230 43.271 0.959 RESID 90 (D): H 8.800 8.800 8.398 0.402 RESID 91 (S): N 116.760 116.760 117.283 -0.523 RESID 91 (S): HA 4.781 4.781 4.460 0.321 RESID 91 (S): C 173.164 173.164 173.668 -0.504 RESID 91 (S): CA 57.430 57.430 57.958 -0.528 RESID 91 (S): CB 65.250 65.250 62.048 3.202 RESID 91 (S): H 8.500 8.500 8.425 0.075 RESID 92 (E): N 123.420 123.420 120.804 2.616 RESID 92 (E): HA 4.355 4.355 4.262 0.093 RESID 92 (E): C 176.419 176.419 176.761 -0.342 RESID 92 (E): CA 56.250 56.250 56.329 -0.079 RESID 92 (E): CB 30.730 30.730 30.266 0.464 RESID 92 (E): H 8.620 8.620 7.727 0.893 RESID 93 (V): N 122.090 122.090 126.077 -3.987 RESID 93 (V): HA 4.105 4.105 4.142 -0.037 RESID 93 (V): CA 62.240 62.240 61.386 0.854 RESID 93 (V): CB 32.860 32.860 31.009 1.851 RESID 93 (V): H 8.220 8.220 8.534 -0.314 RESID 96 (K): HA 4.079 4.079 4.557 -0.478 RESID 96 (K): C 176.053 176.053 175.605 0.448 RESID 96 (K): CA 62.497 62.497 54.816 7.681 RESID 96 (K): CB 32.776 32.776 30.614 2.162 RESID 97 (K): N 126.170 126.170 122.572 3.598 RESID 97 (K): HA 4.300 4.300 4.479 -0.179 RESID 97 (K): C 176.665 176.665 176.660 0.005 RESID 97 (K): CA 56.730 56.730 55.944 0.785 RESID 97 (K): CB 33.020 33.020 33.722 -0.702 RESID 97 (K): H 8.500 8.500 7.994 0.506 RESID 98 (E): N 122.020 122.020 126.957 -4.937 RESID 98 (E): HA 4.226 4.226 4.372 -0.146 RESID 98 (E): C 176.382 176.382 175.764 0.618 RESID 98 (E): CA 56.890 56.890 55.537 1.353 RESID 98 (E): CB 30.410 30.410 28.460 1.950 RESID 98 (E): H 8.470 8.470 8.968 -0.498 RESID 99 (A): N 124.770 124.770 127.237 -2.467 RESID 99 (A): HA 4.281 4.281 4.329 -0.048 RESID 99 (A): C 177.723 177.723 176.898 0.825 RESID 99 (A): CA 52.880 52.880 51.979 0.901 RESID 99 (A): CB 19.320 19.320 18.545 0.775 RESID 99 (A): H 8.310 8.310 8.130 0.180 RESID 100 (Q): N 119.190 119.190 124.136 -4.946 RESID 100 (Q): HA 4.266 4.266 4.317 -0.051 RESID 100 (Q): CA 56.000 56.000 54.804 1.196 RESID 100 (Q): CB 29.970 29.970 29.287 0.683 RESID 100 (Q): H 8.280 8.280 8.094 0.186 RESID 101 (Q): N 120.421 120.421 126.349 -5.928 RESID 101 (Q): HA 4.650 4.650 4.342 0.308 RESID 101 (Q): C 175.725 175.725 175.094 0.631 RESID 101 (Q): CA 56.073 56.073 56.078 -0.005 RESID 101 (Q): CB 29.524 29.524 28.433 1.091 RESID 101 (Q): H 8.114 8.114 8.641 -0.527 RESID 102 (I): N 122.940 122.940 126.024 -3.084 RESID 102 (I): HA 4.119 4.119 4.384 -0.265 RESID 102 (I): C 175.916 175.916 174.258 1.658 RESID 102 (I): CA 61.260 61.260 60.752 0.508 RESID 102 (I): CB 38.790 38.790 40.281 -1.491 RESID 102 (I): H 8.240 8.240 8.195 0.045 RESID 103 (R): N 125.780 125.780 126.454 -0.674 RESID 103 (R): HA 4.369 4.369 4.767 -0.398 RESID 103 (R): C 175.752 175.752 175.444 0.308 RESID 103 (R): CA 55.940 55.940 55.459 0.481 RESID 103 (R): CB 31.340 31.340 31.930 -0.590 RESID 103 (R): H 8.400 8.400 8.332 0.068 RESID 104 (E): N 123.840 123.840 121.290 2.550 RESID 104 (E): HA 4.296 4.296 4.431 -0.135 RESID 104 (E): C 175.314 175.314 175.696 -0.382 RESID 104 (E): CA 56.430 56.430 56.438 -0.008 RESID 104 (E): CB 30.560 30.560 29.907 0.653 RESID 104 (E): H 8.510 8.510 8.721 -0.211 N HA C CA CB H RESID 7 (K): 6.198 -0.138 2.078 1.305 -1.089 0.335 RESID 8 (K): 4.229 -0.291 0.021 0.714 -1.000 0.244 RESID 9 (Q): 4.417 -0.203 -0.931 -0.566 1.548 -0.171 RESID 10 (Q): 0.554 0.386 0.591 -0.243 0.924 -0.011 RESID 11 (Y): -1.094 -0.055 1.542 2.263 -0.666 0.100 RESID 12 (V): -3.198 -0.272 -0.076 -0.077 -0.909 -0.770 RESID 13 (T): -0.083 -0.207 0.529 0.279 0.189 -0.419 RESID 14 (I): -1.025 0.166 0.533 0.529 -0.659 0.312 RESID 15 (K): 0.300 -0.107 0.170 -0.162 -0.049 -0.310 RESID 16 (G): 1.961 ----- -0.763 -0.112 ----- 0.222 RESID 17 (T): -0.389 0.428 ----- -0.630 3.394 0.600 RESID 19 (N): ----- -0.772 -1.463 2.377 -3.412 ----- RESID 20 (G): 0.652 ----- -1.197 0.143 ----- -0.993 RESID 21 (L): 2.441 0.232 1.825 -1.350 1.931 0.803 RESID 22 (T): -3.192 0.417 -0.316 0.197 0.439 0.482 RESID 23 (L): 4.015 -0.597 -0.068 -0.679 -1.581 0.950 RESID 24 (H): 4.783 -0.965 1.167 0.516 -3.928 -0.053 RESID 25 (L): -1.212 -0.504 2.121 -0.574 -5.038 0.803 RESID 26 (D): -2.315 -0.718 1.492 2.480 2.173 0.394 RESID 27 (D): -0.140 -0.237 2.591 0.359 -4.175 -0.225 RESID 28 (A): 2.319 -0.007 2.144 0.834 -0.021 0.110 RESID 29 (C): -1.864 0.439 0.381 -3.373 3.892 -1.185 RESID 30 (S): 5.190 0.174 ----- 1.619 -0.609 1.667 RESID 31 (F): ----- -0.763 0.362 5.819 -0.570 ----- RESID 32 (D): -4.039 -0.527 2.328 4.013 -0.166 -0.513 RESID 33 (E): -0.316 0.063 0.994 -0.168 0.504 -1.217 RESID 34 (L): 3.328 -0.519 -0.482 1.320 1.006 -0.497 RESID 35 (L): -2.584 -0.619 1.079 0.533 -1.426 0.146 RESID 36 (D): -1.533 0.001 0.460 -0.203 0.899 -1.236 RESID 37 (G): 0.098 ----- -0.036 0.141 ----- 0.082 RESID 38 (L): 0.338 -0.159 -0.812 0.586 0.812 1.476 RESID 39 (Q): 0.085 -0.074 0.030 0.393 0.334 0.173 RESID 40 (N): -2.585 0.083 0.414 -0.094 0.467 -0.817 RESID 41 (M): -0.565 0.215 -0.549 -0.903 -0.090 0.570 RESID 42 (L): -2.548 0.338 -1.967 -2.253 -0.354 0.065 RESID 43 (S): 1.408 0.151 -0.387 -1.871 0.506 -0.261 RESID 44 (I): 1.229 0.271 -0.373 -1.858 -0.115 0.196 RESID 45 (E): 1.647 -0.046 -0.544 5.078 -1.097 0.415 RESID 46 (Q): -1.389 -0.354 2.040 0.964 -1.128 0.066 RESID 47 (Y): -1.494 -0.196 1.195 1.786 0.194 -0.152 RESID 48 (T): -8.960 0.338 2.361 -0.763 1.483 0.234 RESID 49 (D): -4.258 0.172 -0.166 -2.240 -0.719 -0.258 RESID 50 (G): 5.065 ----- 0.012 0.073 ----- 1.251 RESID 51 (K): -2.699 -0.305 0.439 -0.139 -2.910 -0.081 RESID 52 (G): -0.830 ----- 1.708 0.078 ----- 0.079 RESID 53 (Q): -1.640 0.180 -0.369 -0.283 2.409 -0.676 RESID 54 (K): -7.531 0.272 1.002 -0.276 1.700 0.057 RESID 55 (I): -4.626 -0.440 -0.196 -0.539 2.269 -0.038 RESID 56 (S): -1.725 -0.655 0.235 1.394 0.652 -0.454 RESID 57 (V): -3.944 0.875 0.321 -1.370 2.752 0.502 RESID 58 (H): 1.723 0.035 -0.359 0.456 1.817 1.007 RESID 59 (V): 0.323 0.342 -0.682 0.563 0.677 -0.277 RESID 60 (K): 1.713 0.123 0.020 -0.141 1.288 0.719 RESID 61 (L): 1.077 -0.385 0.689 -0.859 1.006 -0.404 RESID 62 (G): 4.432 ----- 0.591 0.533 ----- 0.324 RESID 63 (N): 3.072 -0.013 -0.950 0.998 1.692 2.085 RESID 64 (R): 1.290 -0.024 -2.292 -0.350 3.565 -0.005 RESID 65 (F): 8.481 0.459 2.807 -1.680 2.744 0.460 RESID 66 (L): 3.862 -0.000 1.326 -0.458 -1.411 0.467 RESID 67 (Y): -2.783 0.147 0.833 0.189 1.102 -0.436 RESID 68 (K): -0.390 -0.230 0.533 0.955 -0.056 0.325 RESID 69 (E): -2.275 0.067 0.416 -0.086 -0.273 0.549 RESID 70 (Q): 0.894 -0.026 -0.457 -0.307 0.813 -0.944 RESID 71 (E): 0.980 -0.518 0.650 1.470 0.146 0.544 RESID 72 (E): -1.399 0.096 -0.277 0.128 -0.321 -0.244 RESID 73 (Q): 1.821 0.047 1.672 0.903 0.982 -0.421 RESID 74 (L): 5.523 -0.675 -0.942 2.017 0.782 0.903 RESID 75 (T): -3.930 -0.317 0.233 -0.012 0.504 0.276 RESID 76 (E): -0.142 -0.028 0.375 -0.269 0.343 0.411 RESID 77 (L): 1.571 -0.130 1.506 0.533 0.658 0.062 RESID 78 (I): 1.497 -0.398 -1.927 1.894 0.338 -0.012 RESID 79 (A): -6.209 0.214 -0.802 -1.809 0.679 -0.283 RESID 80 (S): 0.436 -0.038 -0.520 0.363 -0.414 -0.375 RESID 81 (K): 4.791 -0.161 1.018 -1.341 -2.525 -0.300 RESID 82 (K): 0.044 0.287 0.611 2.422 1.414 0.381 RESID 83 (D): -2.716 0.040 -1.267 1.038 -0.580 0.666 RESID 84 (L): -1.637 0.841 -0.086 1.018 1.005 0.236 RESID 85 (F): -3.045 0.209 -1.517 -1.490 4.559 -0.342 RESID 86 (V): 1.882 -1.323 -0.485 3.136 -2.273 1.002 RESID 87 (H): 2.936 -0.508 1.798 2.287 -0.202 0.078 RESID 88 (S): -11.983 -1.029 -1.109 -0.094 -0.125 -1.335 RESID 89 (I): -1.176 -0.299 1.476 0.662 -2.426 -0.508 RESID 90 (D): 0.864 -0.470 -2.283 1.870 0.959 0.402 RESID 91 (S): -0.523 0.321 -0.504 -0.528 3.202 0.075 RESID 92 (E): 2.616 0.093 -0.342 -0.079 0.464 0.893 RESID 93 (V): -3.987 -0.037 ----- 0.854 1.851 -0.314 RESID 96 (K): ----- -0.478 0.448 7.681 2.162 ----- RESID 97 (K): 3.598 -0.179 0.005 0.785 -0.702 0.506 RESID 98 (E): -4.937 -0.146 0.618 1.353 1.950 -0.498 RESID 99 (A): -2.467 -0.048 0.825 0.901 0.775 0.180 RESID 100 (Q): -4.946 -0.051 ----- 1.196 0.683 0.186 RESID 101 (Q): -5.928 0.308 0.631 -0.005 1.091 -0.527 RESID 102 (I): -3.084 -0.265 1.658 0.508 -1.491 0.045 RESID 103 (R): -0.674 -0.398 0.308 0.481 -0.590 0.068 RESID 104 (E): 2.550 -0.135 -0.382 -0.008 0.653 -0.211 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 92 Average Difference: 0.258 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 100 Average Difference: 0.066 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 92 Average Difference: -0.277 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.659 ppm Count: 96 Average Difference: -0.426 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 90 Average Difference: -0.284 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 92 Average Difference: -0.081 +/- 0.614 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.594 -0.273 RESID 6 (T): C 174.339 174.339 173.943 0.396 RESID 6 (T): CA 62.139 62.139 60.614 1.526 RESID 6 (T): CB 69.788 69.788 69.766 0.022 RESID 7 (K): N 124.350 124.350 119.989 4.361 RESID 7 (K): HA 4.265 4.265 4.470 -0.205 RESID 7 (K): C 176.341 176.341 176.015 0.326 RESID 7 (K): CA 56.980 56.980 55.860 1.120 RESID 7 (K): CB 33.110 33.110 33.095 0.015 RESID 7 (K): H 8.320 8.320 8.244 0.076 RESID 8 (K): N 123.170 123.170 120.513 2.657 RESID 8 (K): HA 4.253 4.253 4.514 -0.261 RESID 8 (K): C 176.083 176.083 175.795 0.288 RESID 8 (K): CA 56.450 56.450 55.125 1.325 RESID 8 (K): CB 33.480 33.480 34.829 -1.349 RESID 8 (K): H 8.340 8.340 8.355 -0.015 RESID 9 (Q): N 123.010 123.010 119.374 3.636 RESID 9 (Q): HA 4.289 4.289 4.407 -0.118 RESID 9 (Q): C 174.914 174.914 175.296 -0.382 RESID 9 (Q): CA 56.520 56.520 57.416 -0.896 RESID 9 (Q): CB 30.790 30.790 29.228 1.562 RESID 9 (Q): H 8.440 8.440 8.593 -0.153 RESID 10 (Q): N 121.180 121.180 118.866 2.314 RESID 10 (Q): HA 4.769 4.769 4.274 0.495 RESID 10 (Q): C 175.865 175.865 174.857 1.008 RESID 10 (Q): CA 55.580 55.580 55.254 0.326 RESID 10 (Q): CB 29.630 29.630 29.467 0.163 RESID 10 (Q): H 8.170 8.170 8.006 0.164 RESID 11 (Y): N 120.110 120.110 116.791 3.319 RESID 11 (Y): HA 4.769 4.769 4.585 0.184 RESID 11 (Y): C 174.319 174.319 172.537 1.782 RESID 11 (Y): CA 58.490 58.490 56.647 1.843 RESID 11 (Y): CB 39.350 39.350 38.835 0.515 RESID 11 (Y): H 8.470 8.470 7.732 0.738 RESID 12 (V): N 117.030 117.030 120.856 -3.826 RESID 12 (V): HA 4.793 4.793 5.066 -0.273 RESID 12 (V): C 174.636 174.636 174.596 0.040 RESID 12 (V): CA 60.730 60.730 60.050 0.680 RESID 12 (V): CB 34.790 34.790 35.135 -0.345 RESID 12 (V): H 7.590 7.590 8.435 -0.845 RESID 13 (T): N 121.770 121.770 122.747 -0.977 RESID 13 (T): HA 4.615 4.615 4.723 -0.108 RESID 13 (T): C 173.030 173.030 172.155 0.875 RESID 13 (T): CA 61.540 61.540 61.950 -0.410 RESID 13 (T): CB 71.050 71.050 70.718 0.332 RESID 13 (T): H 8.620 8.620 8.455 0.165 RESID 14 (I): N 126.190 126.190 126.308 -0.118 RESID 14 (I): HA 4.781 4.781 4.427 0.354 RESID 14 (I): C 175.112 175.112 174.466 0.646 RESID 14 (I): CA 61.120 61.120 60.592 0.528 RESID 14 (I): CB 40.340 40.340 41.004 -0.664 RESID 14 (I): H 8.890 8.890 8.433 0.457 RESID 15 (K): N 127.020 127.020 127.713 -0.693 RESID 15 (K): HA 4.734 4.734 4.706 0.028 RESID 15 (K): C 175.409 175.409 174.762 0.647 RESID 15 (K): CA 54.740 54.740 55.258 -0.518 RESID 15 (K): CB 35.430 35.430 34.908 0.522 RESID 15 (K): H 8.850 8.850 8.896 -0.046 RESID 16 (G): N 112.120 112.120 113.903 -1.783 RESID 16 (G): C 172.566 172.566 173.761 -1.195 RESID 16 (G): CA 45.560 45.560 44.949 0.611 RESID 16 (G): H 8.870 8.870 8.810 0.060 RESID 17 (T): N 114.520 114.520 114.930 -0.410 RESID 17 (T): HA 4.753 4.753 4.683 0.070 RESID 17 (T): CA 60.360 60.360 61.963 -1.603 RESID 17 (T): CB 72.040 72.040 70.244 1.796 RESID 17 (T): H 8.380 8.380 8.464 -0.084 RESID 19 (N): HA 4.778 4.778 5.132 -0.354 RESID 19 (N): C 174.616 174.616 175.364 -0.748 RESID 19 (N): CA 53.700 53.700 52.192 1.508 RESID 19 (N): CB 39.018 39.018 40.204 -1.186 RESID 20 (G): N 108.600 108.600 108.650 -0.050 RESID 20 (G): C 172.297 172.297 174.054 -1.757 RESID 20 (G): CA 46.310 46.310 46.155 0.155 RESID 20 (G): H 7.590 7.590 8.607 -1.017 RESID 21 (L): N 123.210 123.210 121.973 1.237 RESID 21 (L): HA 5.015 5.015 4.841 0.174 RESID 21 (L): C 176.202 176.202 174.784 1.418 RESID 21 (L): CA 54.090 54.090 55.501 -1.411 RESID 21 (L): CB 45.940 45.940 44.557 1.383 RESID 21 (L): H 8.760 8.760 8.266 0.494 RESID 22 (T): N 120.430 120.430 124.215 -3.785 RESID 22 (T): HA 5.191 5.191 4.709 0.482 RESID 22 (T): C 172.852 172.852 173.320 -0.468 RESID 22 (T): CA 61.850 61.850 61.919 -0.069 RESID 22 (T): CB 69.800 69.800 68.554 1.246 RESID 22 (T): H 9.150 9.150 9.116 0.034 RESID 23 (L): N 127.110 127.110 122.823 4.287 RESID 23 (L): HA 4.910 4.910 5.397 -0.487 RESID 23 (L): C 174.200 174.200 174.277 -0.077 RESID 23 (L): CA 52.770 52.770 53.215 -0.445 RESID 23 (L): CB 44.220 44.220 46.099 -1.879 RESID 23 (L): H 8.870 8.870 7.999 0.871 RESID 24 (H): N 124.600 124.600 120.892 3.708 RESID 24 (H): HA 4.875 4.875 5.643 -0.768 RESID 24 (H): C 174.033 174.033 172.693 1.340 RESID 24 (H): CA 56.000 56.000 54.978 1.022 RESID 24 (H): CB 30.400 30.400 34.112 -3.712 RESID 24 (H): H 9.160 9.160 9.040 0.120 RESID 25 (L): N 125.950 125.950 127.712 -1.762 RESID 25 (L): HA 4.382 4.382 4.532 -0.150 RESID 25 (L): C 175.806 175.806 173.810 1.996 RESID 25 (L): CA 53.250 53.250 53.553 -0.303 RESID 25 (L): CB 41.030 41.030 45.747 -4.717 RESID 25 (L): H 8.420 8.420 8.020 0.400 RESID 26 (D): N 126.170 126.170 127.156 -0.986 RESID 26 (D): HA 4.344 4.344 5.162 -0.818 RESID 26 (D): C 176.302 176.302 174.299 2.003 RESID 26 (D): CA 56.480 56.480 53.189 3.291 RESID 26 (D): CB 43.880 43.880 41.416 2.464 RESID 26 (D): H 8.630 8.630 7.943 0.687 RESID 27 (D): N 122.430 122.430 122.114 0.316 RESID 27 (D): HA 4.540 4.540 4.783 -0.243 RESID 27 (D): C 176.381 176.381 174.348 2.033 RESID 27 (D): CA 54.060 54.060 53.750 0.310 RESID 27 (D): CB 40.820 40.820 44.549 -3.729 RESID 27 (D): H 8.150 8.150 7.672 0.478 RESID 28 (A): N 123.520 123.520 125.402 -1.882 RESID 28 (A): HA 4.600 4.600 4.658 -0.058 RESID 28 (A): C 178.324 178.324 177.054 1.270 RESID 28 (A): CA 52.860 52.860 51.746 1.114 RESID 28 (A): CB 20.790 20.790 20.616 0.174 RESID 28 (A): H 8.480 8.480 8.382 0.098 RESID 29 (C): N 115.580 115.580 117.340 -1.760 RESID 29 (C): HA 4.680 4.680 4.163 0.517 RESID 29 (C): C 174.696 174.696 174.201 0.495 RESID 29 (C): CA 56.060 56.060 59.496 -3.436 RESID 29 (C): CB 29.050 29.050 25.699 3.351 RESID 29 (C): H 7.510 7.510 8.709 -1.199 RESID 30 (S): N 119.090 119.090 114.006 5.084 RESID 30 (S): HA 4.500 4.500 4.779 -0.279 RESID 30 (S): CA 58.370 58.370 56.807 1.563 RESID 30 (S): CB 64.170 64.170 65.788 -1.618 RESID 30 (S): H 9.170 9.170 7.636 1.534 RESID 31 (F): HA 4.041 4.041 4.616 -0.575 RESID 31 (F): C 176.440 176.440 175.925 0.515 RESID 31 (F): CA 62.491 62.491 57.441 5.051 RESID 31 (F): CB 39.018 39.018 40.688 -1.670 RESID 32 (D): N 116.020 116.020 124.484 -8.464 RESID 32 (D): HA 4.139 4.139 4.614 -0.475 RESID 32 (D): C 178.978 178.978 176.753 2.225 RESID 32 (D): CA 57.670 57.670 53.668 4.002 RESID 32 (D): CB 40.290 40.290 39.732 0.558 RESID 32 (D): H 8.370 8.370 8.783 -0.413 RESID 33 (E): N 120.170 120.170 120.593 -0.423 RESID 33 (E): HA 4.149 4.149 4.119 0.030 RESID 33 (E): C 179.256 179.256 177.490 1.766 RESID 33 (E): CA 58.810 58.810 58.884 -0.074 RESID 33 (E): CB 29.510 29.510 29.518 -0.008 RESID 33 (E): H 7.560 7.560 7.746 -0.186 RESID 34 (L): N 121.930 121.930 118.411 3.519 RESID 34 (L): HA 3.755 3.755 4.344 -0.589 RESID 34 (L): C 178.205 178.205 177.736 0.469 RESID 34 (L): CA 57.910 57.910 55.388 2.522 RESID 34 (L): CB 41.980 41.980 41.059 0.921 RESID 34 (L): H 7.730 7.730 8.211 -0.481 RESID 35 (L): N 118.190 118.190 120.467 -2.277 RESID 35 (L): HA 3.575 3.575 4.444 -0.869 RESID 35 (L): C 179.295 179.295 178.015 1.280 RESID 35 (L): CA 57.990 57.990 57.184 0.806 RESID 35 (L): CB 40.900 40.900 43.901 -3.001 RESID 35 (L): H 7.880 7.880 7.834 0.046 RESID 36 (D): N 118.760 118.760 119.490 -0.730 RESID 36 (D): HA 4.308 4.308 4.333 -0.025 RESID 36 (D): C 178.819 178.819 178.228 0.591 RESID 36 (D): CA 57.570 57.570 57.715 -0.145 RESID 36 (D): CB 41.500 41.500 40.566 0.934 RESID 36 (D): H 7.580 7.580 8.818 -1.238 RESID 37 (G): N 107.520 107.520 108.593 -1.073 RESID 37 (G): C 176.678 176.678 176.674 0.004 RESID 37 (G): CA 47.340 47.340 47.444 -0.104 RESID 37 (G): H 8.210 8.210 7.851 0.359 RESID 38 (L): N 123.680 123.680 122.280 1.400 RESID 38 (L): HA 4.007 4.007 4.226 -0.219 RESID 38 (L): C 177.769 177.769 178.432 -0.663 RESID 38 (L): CA 57.970 57.970 57.146 0.824 RESID 38 (L): CB 42.250 42.250 41.913 0.337 RESID 38 (L): H 8.800 8.800 7.319 1.481 RESID 39 (Q): N 118.840 118.840 120.525 -1.685 RESID 39 (Q): HA 3.887 3.887 3.836 0.051 RESID 39 (Q): C 178.443 178.443 178.095 0.348 RESID 39 (Q): CA 59.450 59.450 59.737 -0.287 RESID 39 (Q): CB 28.400 28.400 28.363 0.037 RESID 39 (Q): H 8.460 8.460 8.647 -0.187 RESID 40 (N): N 116.110 116.110 118.047 -1.937 RESID 40 (N): HA 4.488 4.488 4.450 0.038 RESID 40 (N): C 177.491 177.491 177.752 -0.261 RESID 40 (N): CA 56.330 56.330 55.977 0.353 RESID 40 (N): CB 39.230 39.230 38.578 0.652 RESID 40 (N): H 7.810 7.810 8.136 -0.326 RESID 41 (M): N 119.840 119.840 120.795 -0.955 RESID 41 (M): HA 4.344 4.344 4.184 0.160 RESID 41 (M): C 177.551 177.551 177.921 -0.370 RESID 41 (M): CA 58.140 58.140 58.021 0.119 RESID 41 (M): CB 32.600 32.600 32.476 0.124 RESID 41 (M): H 8.060 8.060 7.452 0.608 RESID 42 (L): N 116.680 116.680 118.562 -1.882 RESID 42 (L): HA 4.236 4.236 3.948 0.288 RESID 42 (L): C 177.055 177.055 179.291 -2.236 RESID 42 (L): CA 55.850 55.850 57.859 -2.010 RESID 42 (L): CB 41.490 41.490 41.237 0.253 RESID 42 (L): H 8.280 8.280 8.732 -0.452 RESID 43 (S): N 113.420 113.420 112.810 0.610 RESID 43 (S): HA 4.452 4.452 4.141 0.311 RESID 43 (S): C 174.755 174.755 174.967 -0.212 RESID 43 (S): CA 59.340 59.340 61.409 -2.069 RESID 43 (S): CB 63.580 63.580 63.172 0.409 RESID 43 (S): H 7.650 7.650 7.849 -0.199 RESID 44 (I): N 120.390 120.390 118.067 2.323 RESID 44 (I): HA 4.188 4.188 4.000 0.188 RESID 44 (I): C 176.440 176.440 176.373 0.067 RESID 44 (I): CA 61.500 61.500 62.249 -0.749 RESID 44 (I): CB 38.640 38.640 38.784 -0.144 RESID 44 (I): H 7.590 7.590 7.289 0.301 RESID 45 (E): N 118.850 118.850 120.079 -1.229 RESID 45 (E): HA 4.272 4.272 4.125 0.147 RESID 45 (E): C 176.698 176.698 176.844 -0.146 RESID 45 (E): CA 61.950 61.950 58.905 3.045 RESID 45 (E): CB 29.840 29.840 30.921 -1.081 RESID 45 (E): H 8.200 8.200 8.072 0.128 RESID 46 (Q): N 118.260 118.260 117.857 0.403 RESID 46 (Q): HA 4.212 4.212 4.580 -0.368 RESID 46 (Q): C 176.361 176.361 174.106 2.255 RESID 46 (Q): CA 56.770 56.770 55.564 1.206 RESID 46 (Q): CB 28.920 28.920 30.096 -1.176 RESID 46 (Q): H 8.270 8.270 8.155 0.115 RESID 47 (Y): N 117.690 117.690 120.224 -2.534 RESID 47 (Y): HA 4.701 4.701 5.122 -0.421 RESID 47 (Y): C 175.588 175.588 174.613 0.975 RESID 47 (Y): CA 58.290 58.290 56.248 2.042 RESID 47 (Y): CB 39.250 39.250 38.723 0.527 RESID 47 (Y): H 7.980 7.980 8.280 -0.300 RESID 48 (T): N 108.930 108.930 119.496 -10.566 RESID 48 (T): HA 4.464 4.464 4.168 0.296 RESID 48 (T): C 176.381 176.381 173.417 2.964 RESID 48 (T): CA 61.150 61.150 62.602 -1.452 RESID 48 (T): CB 70.190 70.190 68.326 1.863 RESID 48 (T): H 7.570 7.570 8.119 -0.549 RESID 49 (D): N 121.350 121.350 125.716 -4.366 RESID 49 (D): HA 4.752 4.752 4.718 0.034 RESID 49 (D): C 177.015 177.015 176.817 0.198 RESID 49 (D): CA 53.710 53.710 52.815 0.895 RESID 49 (D): CB 41.200 41.200 43.435 -2.235 RESID 49 (D): H 8.100 8.100 7.664 0.436 RESID 50 (G): N 112.360 112.360 109.347 3.013 RESID 50 (G): C 175.449 175.449 175.153 0.296 RESID 50 (G): CA 46.000 46.000 45.811 0.189 RESID 50 (G): H 9.080 9.080 8.605 0.475 RESID 51 (K): N 119.510 119.510 120.322 -0.812 RESID 51 (K): HA 4.200 4.200 4.515 -0.315 RESID 51 (K): C 177.214 177.214 175.725 1.489 RESID 51 (K): CA 56.540 56.540 55.307 1.233 RESID 51 (K): CB 31.420 31.420 32.249 -0.829 RESID 51 (K): H 8.590 8.590 8.585 0.005 RESID 52 (G): N 108.180 108.180 108.968 -0.788 RESID 52 (G): C 174.279 174.279 174.237 0.042 RESID 52 (G): CA 45.450 45.450 44.874 0.576 RESID 52 (G): H 8.670 8.670 7.681 0.989 RESID 53 (Q): N 120.010 120.010 120.279 -0.269 RESID 53 (Q): HA 4.440 4.440 4.045 0.395 RESID 53 (Q): C 175.001 175.001 175.766 -0.765 RESID 53 (Q): CA 54.580 54.580 56.096 -1.516 RESID 53 (Q): CB 30.330 30.330 29.066 1.264 RESID 53 (Q): H 7.860 7.860 8.350 -0.490 RESID 54 (K): N 120.420 120.420 127.381 -6.961 RESID 54 (K): HA 4.704 4.704 4.636 0.068 RESID 54 (K): C 176.753 176.753 175.717 1.036 RESID 54 (K): CA 55.830 55.830 55.712 0.118 RESID 54 (K): CB 33.850 33.850 32.947 0.903 RESID 54 (K): H 8.250 8.250 8.623 -0.373 RESID 55 (I): N 125.360 125.360 129.647 -4.287 RESID 55 (I): HA 4.169 4.169 4.722 -0.553 RESID 55 (I): C 174.405 174.405 175.124 -0.719 RESID 55 (I): CA 60.350 60.350 60.111 0.239 RESID 55 (I): CB 39.690 39.690 37.627 2.063 RESID 55 (I): H 9.050 9.050 8.835 0.215 RESID 56 (S): N 121.850 121.850 121.787 0.063 RESID 56 (S): HA 4.480 4.480 4.854 -0.374 RESID 56 (S): C 174.105 174.105 173.759 0.346 RESID 56 (S): CA 57.410 57.410 57.653 -0.243 RESID 56 (S): CB 64.080 64.080 62.849 1.231 RESID 56 (S): H 8.330 8.330 8.194 0.136 RESID 57 (V): N 123.190 123.190 127.035 -3.845 RESID 57 (V): HA 4.861 4.861 3.960 0.901 RESID 57 (V): C 174.869 174.869 174.902 -0.033 RESID 57 (V): CA 61.130 61.130 62.721 -1.591 RESID 57 (V): CB 33.600 33.600 31.455 2.145 RESID 57 (V): H 8.680 8.680 8.131 0.549 RESID 58 (H): N 129.590 129.590 127.827 1.763 RESID 58 (H): HA 5.076 5.076 5.109 -0.033 RESID 58 (H): C 174.351 174.351 175.155 -0.804 RESID 58 (H): CA 54.420 54.420 53.845 0.575 RESID 58 (H): CB 31.720 31.720 29.998 1.722 RESID 58 (H): H 9.050 9.050 8.634 0.416 RESID 59 (V): N 125.260 125.260 121.407 3.853 RESID 59 (V): HA 4.408 4.408 4.499 -0.091 RESID 59 (V): C 174.460 174.460 175.128 -0.668 RESID 59 (V): CA 62.370 62.370 61.143 1.227 RESID 59 (V): CB 32.760 32.760 30.490 2.270 RESID 59 (V): H 8.800 8.800 8.424 0.376 RESID 60 (K): N 128.520 128.520 127.580 0.940 RESID 60 (K): HA 4.909 4.909 4.450 0.459 RESID 60 (K): C 175.825 175.825 175.936 -0.111 RESID 60 (K): CA 54.450 54.450 55.350 -0.900 RESID 60 (K): CB 32.490 32.490 30.801 1.689 RESID 60 (K): H 9.040 9.040 8.164 0.876 RESID 61 (L): N 121.430 121.430 121.225 0.205 RESID 61 (L): HA 4.527 4.527 4.341 0.186 RESID 61 (L): C 178.910 178.910 178.504 0.406 RESID 61 (L): CA 54.410 54.410 56.464 -2.054 RESID 61 (L): CB 44.330 44.330 42.906 1.424 RESID 61 (L): H 8.700 8.700 7.924 0.776 RESID 62 (G): N 110.520 110.520 104.101 6.419 RESID 62 (G): C 175.350 175.350 173.101 2.249 RESID 62 (G): CA 46.710 46.710 45.596 1.113 RESID 62 (G): H 9.060 9.060 9.327 -0.267 RESID 63 (N): N 127.090 127.090 121.332 5.758 RESID 63 (N): HA 4.778 4.778 5.022 -0.244 RESID 63 (N): C 174.214 174.214 175.620 -1.406 RESID 63 (N): CA 52.910 52.910 52.619 0.291 RESID 63 (N): CB 38.100 38.100 39.252 -1.152 RESID 63 (N): H 10.390 10.390 8.643 1.747 RESID 64 (R): N 121.850 121.850 122.004 -0.154 RESID 64 (R): HA 4.265 4.265 4.317 -0.052 RESID 64 (R): C 174.214 174.214 177.034 -2.820 RESID 64 (R): CA 56.330 56.330 56.907 -0.577 RESID 64 (R): CB 33.860 33.860 30.775 3.085 RESID 64 (R): H 7.520 7.520 8.456 -0.936 RESID 65 (F): N 127.760 127.760 117.881 9.879 RESID 65 (F): HA 4.503 4.503 4.093 0.410 RESID 65 (F): C 176.508 176.508 174.033 2.475 RESID 65 (F): CA 56.760 56.760 58.145 -1.385 RESID 65 (F): CB 40.430 40.430 37.919 2.511 RESID 65 (F): H 8.580 8.580 8.281 0.299 RESID 66 (L): N 125.260 125.260 123.514 1.746 RESID 66 (L): HA 4.288 4.288 4.266 0.022 RESID 66 (L): C 176.508 176.508 176.521 -0.013 RESID 66 (L): CA 53.080 53.080 54.763 -1.683 RESID 66 (L): CB 43.170 43.170 43.059 0.111 RESID 66 (L): H 8.040 8.040 7.626 0.414 RESID 67 (Y): N 120.480 120.480 124.829 -4.349 RESID 67 (Y): HA 4.515 4.515 4.464 0.051 RESID 67 (Y): C 177.791 177.791 176.044 1.747 RESID 67 (Y): CA 58.120 58.120 57.199 0.921 RESID 67 (Y): CB 39.320 39.320 37.014 2.306 RESID 67 (Y): H 7.880 7.880 8.681 -0.801 RESID 68 (K): N 125.020 125.020 125.169 -0.149 RESID 68 (K): HA 4.034 4.034 3.931 0.103 RESID 68 (K): C 178.364 178.364 177.977 0.387 RESID 68 (K): CA 60.130 60.130 59.283 0.847 RESID 68 (K): CB 32.150 32.150 32.056 0.094 RESID 68 (K): H 9.120 9.120 7.931 1.189 RESID 69 (E): N 116.430 116.430 118.770 -2.340 RESID 69 (E): HA 4.133 4.133 4.043 0.090 RESID 69 (E): C 179.538 179.538 178.738 0.800 RESID 69 (E): CA 60.030 60.030 59.715 0.315 RESID 69 (E): CB 28.560 28.560 28.667 -0.107 RESID 69 (E): H 9.460 9.460 8.683 0.777 RESID 70 (Q): N 117.670 117.670 118.111 -0.441 RESID 70 (Q): HA 4.120 4.120 4.164 -0.044 RESID 70 (Q): C 177.955 177.955 178.751 -0.796 RESID 70 (Q): CA 57.950 57.950 58.221 -0.272 RESID 70 (Q): CB 29.290 29.290 28.439 0.851 RESID 70 (Q): H 7.000 7.000 7.769 -0.769 RESID 71 (E): N 120.850 120.850 119.235 1.615 RESID 71 (E): HA 3.668 3.668 4.123 -0.455 RESID 71 (E): C 179.429 179.429 178.943 0.486 RESID 71 (E): CA 60.620 60.620 58.736 1.884 RESID 71 (E): CB 29.660 29.660 29.299 0.361 RESID 71 (E): H 8.080 8.080 7.559 0.521 RESID 72 (E): N 119.670 119.670 121.153 -1.483 RESID 72 (E): HA 4.038 4.038 3.942 0.096 RESID 72 (E): C 178.446 178.446 178.566 -0.120 RESID 72 (E): CA 59.690 59.690 59.990 -0.300 RESID 72 (E): CB 29.350 29.350 29.609 -0.259 RESID 72 (E): H 8.390 8.390 8.720 -0.330 RESID 73 (Q): N 119.030 119.030 117.358 1.672 RESID 73 (Q): HA 4.110 4.110 4.032 0.078 RESID 73 (Q): C 179.320 179.320 178.174 1.146 RESID 73 (Q): CA 59.470 59.470 58.660 0.810 RESID 73 (Q): CB 29.480 29.480 28.199 1.281 RESID 73 (Q): H 7.730 7.730 8.140 -0.410 RESID 74 (L): N 119.760 119.760 113.732 6.028 RESID 74 (L): HA 3.918 3.918 4.462 -0.544 RESID 74 (L): C 177.818 177.818 178.409 -0.591 RESID 74 (L): CA 58.720 58.720 56.933 1.787 RESID 74 (L): CB 42.890 42.890 41.745 1.145 RESID 74 (L): H 8.290 8.290 7.241 1.049 RESID 75 (T): N 113.520 113.520 116.750 -3.230 RESID 75 (T): HA 3.680 3.680 3.983 -0.303 RESID 75 (T): C 176.480 176.480 176.566 -0.086 RESID 75 (T): CA 66.990 66.990 67.062 -0.072 RESID 75 (T): CB 68.640 68.640 68.345 0.295 RESID 75 (T): H 8.450 8.450 8.103 0.347 RESID 76 (E): N 121.340 121.340 121.157 0.183 RESID 76 (E): HA 4.014 4.014 3.992 0.022 RESID 76 (E): C 178.965 178.965 178.708 0.257 RESID 76 (E): CA 59.190 59.190 59.530 -0.340 RESID 76 (E): CB 29.590 29.590 29.122 0.469 RESID 76 (E): H 8.330 8.330 8.356 -0.026 RESID 77 (L): N 120.170 120.170 119.318 0.852 RESID 77 (L): HA 3.955 3.955 4.074 -0.119 RESID 77 (L): C 180.057 180.057 179.519 0.538 RESID 77 (L): CA 58.510 58.510 58.315 0.195 RESID 77 (L): CB 42.716 42.716 41.903 0.813 RESID 77 (L): H 7.560 7.560 7.346 0.214 RESID 78 (I): N 119.930 119.930 118.654 1.276 RESID 78 (I): HA 3.429 3.429 3.710 -0.281 RESID 78 (I): C 176.043 176.043 177.629 -1.586 RESID 78 (I): CA 65.740 65.740 64.210 1.530 RESID 78 (I): CB 37.960 37.960 37.252 0.708 RESID 78 (I): H 7.740 7.740 7.346 0.394 RESID 79 (A): N 116.940 116.940 122.764 -5.824 RESID 79 (A): HA 4.229 4.229 3.982 0.247 RESID 79 (A): C 178.719 178.719 179.710 -0.991 RESID 79 (A): CA 53.390 53.390 55.182 -1.792 RESID 79 (A): CB 18.500 18.500 17.770 0.730 RESID 79 (A): H 8.210 8.210 8.464 -0.254 RESID 80 (S): N 113.260 113.260 114.799 -1.539 RESID 80 (S): HA 4.253 4.253 4.218 0.035 RESID 80 (S): C 174.869 174.869 175.342 -0.473 RESID 80 (S): CA 60.550 60.550 61.003 -0.453 RESID 80 (S): CB 63.130 63.130 63.436 -0.306 RESID 80 (S): H 7.600 7.600 8.031 -0.431 RESID 81 (K): N 123.510 123.510 117.053 6.457 RESID 81 (K): HA 4.527 4.527 4.625 -0.098 RESID 81 (K): C 176.289 176.289 175.171 1.118 RESID 81 (K): CA 54.000 54.000 55.172 -1.172 RESID 81 (K): CB 30.440 30.440 32.099 -1.659 RESID 81 (K): H 7.690 7.690 7.855 -0.165 RESID 82 (K): N 120.760 120.760 121.132 -0.372 RESID 82 (K): HA 4.539 4.539 4.261 0.278 RESID 82 (K): C 176.835 176.835 175.898 0.937 RESID 82 (K): CA 59.090 59.090 56.610 2.480 RESID 82 (K): CB 32.330 32.330 30.530 1.800 RESID 82 (K): H 8.190 8.190 7.708 0.482 RESID 83 (D): N 117.280 117.280 120.761 -3.481 RESID 83 (D): HA 4.659 4.659 4.459 0.200 RESID 83 (D): C 174.460 174.460 176.305 -1.845 RESID 83 (D): CA 55.390 55.390 55.066 0.325 RESID 83 (D): CB 40.680 40.680 41.250 -0.570 RESID 83 (D): H 8.670 8.670 8.243 0.427 RESID 84 (L): N 117.780 117.780 118.413 -0.633 RESID 84 (L): HA 5.100 5.100 4.089 1.011 RESID 84 (L): C 176.753 176.753 177.734 -0.981 RESID 84 (L): CA 54.560 54.560 53.762 0.798 RESID 84 (L): CB 43.690 43.690 41.582 2.108 RESID 84 (L): H 7.640 7.640 7.617 0.023 RESID 85 (F): N 117.610 117.610 120.671 -3.061 RESID 85 (F): HA 4.754 4.754 4.535 0.219 RESID 85 (F): C 173.204 173.204 175.050 -1.846 RESID 85 (F): CA 56.400 56.400 57.826 -1.426 RESID 85 (F): CB 42.000 42.000 37.523 4.477 RESID 85 (F): H 8.280 8.280 8.275 0.005 RESID 86 (V): N 123.600 123.600 122.377 1.223 RESID 86 (V): HA 3.882 3.882 4.563 -0.681 RESID 86 (V): C 174.651 174.651 175.021 -0.370 RESID 86 (V): CA 63.640 63.640 60.840 2.800 RESID 86 (V): CB 31.440 31.440 32.862 -1.422 RESID 86 (V): H 8.880 8.880 7.711 1.169 RESID 87 (H): N 130.690 130.690 128.772 1.918 RESID 87 (H): HA 4.420 4.420 4.901 -0.481 RESID 87 (H): C 175.497 175.497 174.052 1.445 RESID 87 (H): CA 58.090 58.090 55.249 2.841 RESID 87 (H): CB 32.870 32.870 31.041 1.829 RESID 87 (H): H 9.320 9.320 8.879 0.441 RESID 88 (S): N 109.280 109.280 120.760 -11.480 RESID 88 (S): HA 4.503 4.503 5.473 -0.970 RESID 88 (S): C 172.248 172.248 173.530 -1.282 RESID 88 (S): CA 57.560 57.560 57.614 -0.054 RESID 88 (S): CB 64.890 64.890 64.515 0.375 RESID 88 (S): H 7.370 7.370 8.585 -1.215 RESID 89 (I): N 122.260 122.260 124.866 -2.606 RESID 89 (I): HA 4.265 4.265 4.472 -0.207 RESID 89 (I): C 174.569 174.569 173.195 1.374 RESID 89 (I): CA 61.110 61.110 60.417 0.693 RESID 89 (I): CB 39.960 39.960 41.369 -1.409 RESID 89 (I): H 8.400 8.400 9.156 -0.756 RESID 90 (D): N 126.690 126.690 125.984 0.706 RESID 90 (D): HA 5.064 5.064 5.475 -0.411 RESID 90 (D): C 174.469 174.469 175.489 -1.020 RESID 90 (D): CA 53.600 53.600 52.363 1.237 RESID 90 (D): CB 44.230 44.230 43.195 1.035 RESID 90 (D): H 8.800 8.800 8.519 0.281 RESID 91 (S): N 116.760 116.760 112.470 4.290 RESID 91 (S): HA 4.781 4.781 4.716 0.065 RESID 91 (S): C 173.164 173.164 173.617 -0.453 RESID 91 (S): CA 57.430 57.430 57.542 -0.112 RESID 91 (S): CB 65.250 65.250 64.098 1.152 RESID 91 (S): H 8.500 8.500 8.415 0.085 RESID 92 (E): N 123.420 123.420 122.048 1.372 RESID 92 (E): HA 4.355 4.355 5.172 -0.817 RESID 92 (E): C 176.419 176.419 176.787 -0.368 RESID 92 (E): CA 56.250 56.250 54.383 1.867 RESID 92 (E): CB 30.730 30.730 30.826 -0.096 RESID 92 (E): H 8.620 8.620 8.804 -0.184 RESID 93 (V): N 122.090 122.090 121.154 0.936 RESID 93 (V): HA 4.105 4.105 4.288 -0.183 RESID 93 (V): CA 62.240 62.240 60.864 1.376 RESID 93 (V): CB 32.860 32.860 32.974 -0.114 RESID 93 (V): H 8.220 8.220 8.427 -0.207 RESID 96 (K): HA 4.079 4.079 4.437 -0.358 RESID 96 (K): C 176.053 176.053 175.465 0.588 RESID 96 (K): CA 62.497 62.497 56.470 6.027 RESID 96 (K): CB 32.776 32.776 32.945 -0.169 RESID 97 (K): N 126.170 126.170 125.231 0.939 RESID 97 (K): HA 4.300 4.300 4.478 -0.178 RESID 97 (K): C 176.665 176.665 176.291 0.374 RESID 97 (K): CA 56.730 56.730 56.353 0.377 RESID 97 (K): CB 33.020 33.020 34.619 -1.599 RESID 97 (K): H 8.500 8.500 8.595 -0.095 RESID 98 (E): N 122.020 122.020 126.575 -4.555 RESID 98 (E): HA 4.226 4.226 4.346 -0.120 RESID 98 (E): C 176.382 176.382 175.606 0.776 RESID 98 (E): CA 56.890 56.890 56.262 0.628 RESID 98 (E): CB 30.410 30.410 28.890 1.520 RESID 98 (E): H 8.470 8.470 8.926 -0.456 RESID 99 (A): N 124.770 124.770 124.686 0.084 RESID 99 (A): HA 4.281 4.281 4.478 -0.197 RESID 99 (A): C 177.723 177.723 176.660 1.063 RESID 99 (A): CA 52.880 52.880 51.591 1.289 RESID 99 (A): CB 19.320 19.320 18.253 1.067 RESID 99 (A): H 8.310 8.310 7.867 0.443 RESID 100 (Q): N 119.190 119.190 121.694 -2.504 RESID 100 (Q): HA 4.266 4.266 4.384 -0.118 RESID 100 (Q): CA 56.000 56.000 55.503 0.497 RESID 100 (Q): CB 29.970 29.970 30.102 -0.132 RESID 100 (Q): H 8.280 8.280 7.997 0.283 RESID 101 (Q): N 120.421 120.421 125.735 -5.314 RESID 101 (Q): HA 4.650 4.650 4.348 0.302 RESID 101 (Q): C 175.725 175.725 175.363 0.362 RESID 101 (Q): CA 56.073 56.073 56.194 -0.121 RESID 101 (Q): CB 29.524 29.524 27.554 1.970 RESID 101 (Q): H 8.114 8.114 8.783 -0.669 RESID 102 (I): N 122.940 122.940 124.963 -2.023 RESID 102 (I): HA 4.119 4.119 4.357 -0.238 RESID 102 (I): C 175.916 175.916 174.340 1.576 RESID 102 (I): CA 61.260 61.260 61.616 -0.356 RESID 102 (I): CB 38.790 38.790 38.650 0.140 RESID 102 (I): H 8.240 8.240 8.013 0.227 RESID 103 (R): N 125.780 125.780 126.684 -0.904 RESID 103 (R): HA 4.369 4.369 4.662 -0.293 RESID 103 (R): C 175.752 175.752 175.738 0.014 RESID 103 (R): CA 55.940 55.940 55.852 0.088 RESID 103 (R): CB 31.340 31.340 31.917 -0.577 RESID 103 (R): H 8.400 8.400 8.507 -0.107 RESID 104 (E): N 123.840 123.840 121.381 2.459 RESID 104 (E): HA 4.296 4.296 4.350 -0.054 RESID 104 (E): C 175.314 175.314 176.135 -0.821 RESID 104 (E): CA 56.430 56.430 56.917 -0.487 RESID 104 (E): CB 30.560 30.560 30.004 0.556 RESID 104 (E): H 8.510 8.510 8.696 -0.186 N HA C CA CB H RESID 7 (K): 4.361 -0.205 0.326 1.120 0.015 0.076 RESID 8 (K): 2.657 -0.261 0.288 1.325 -1.349 -0.015 RESID 9 (Q): 3.636 -0.118 -0.382 -0.896 1.562 -0.153 RESID 10 (Q): 2.314 0.495 1.008 0.326 0.163 0.164 RESID 11 (Y): 3.319 0.184 1.782 1.843 0.515 0.738 RESID 12 (V): -3.826 -0.273 0.040 0.680 -0.345 -0.845 RESID 13 (T): -0.977 -0.108 0.875 -0.410 0.332 0.165 RESID 14 (I): -0.118 0.354 0.646 0.528 -0.664 0.457 RESID 15 (K): -0.693 0.028 0.647 -0.518 0.522 -0.046 RESID 16 (G): -1.783 ----- -1.195 0.611 ----- 0.060 RESID 17 (T): -0.410 0.070 ----- -1.603 1.796 -0.084 RESID 19 (N): ----- -0.354 -0.748 1.508 -1.186 ----- RESID 20 (G): -0.050 ----- -1.757 0.155 ----- -1.017 RESID 21 (L): 1.237 0.174 1.418 -1.411 1.383 0.494 RESID 22 (T): -3.785 0.482 -0.468 -0.069 1.246 0.034 RESID 23 (L): 4.287 -0.487 -0.077 -0.445 -1.879 0.871 RESID 24 (H): 3.708 -0.768 1.340 1.022 -3.712 0.120 RESID 25 (L): -1.762 -0.150 1.996 -0.303 -4.717 0.400 RESID 26 (D): -0.986 -0.818 2.003 3.291 2.464 0.687 RESID 27 (D): 0.316 -0.243 2.033 0.310 -3.729 0.478 RESID 28 (A): -1.882 -0.058 1.270 1.114 0.174 0.098 RESID 29 (C): -1.760 0.517 0.495 -3.436 3.351 -1.199 RESID 30 (S): 5.084 -0.279 ----- 1.563 -1.618 1.534 RESID 31 (F): ----- -0.575 0.515 5.051 -1.670 ----- RESID 32 (D): -8.464 -0.475 2.225 4.002 0.558 -0.413 RESID 33 (E): -0.423 0.030 1.766 -0.074 -0.008 -0.186 RESID 34 (L): 3.519 -0.589 0.469 2.522 0.921 -0.481 RESID 35 (L): -2.277 -0.869 1.280 0.806 -3.001 0.046 RESID 36 (D): -0.730 -0.025 0.591 -0.145 0.934 -1.238 RESID 37 (G): -1.073 ----- 0.004 -0.104 ----- 0.359 RESID 38 (L): 1.400 -0.219 -0.663 0.824 0.337 1.481 RESID 39 (Q): -1.685 0.051 0.348 -0.287 0.037 -0.187 RESID 40 (N): -1.937 0.038 -0.261 0.353 0.652 -0.326 RESID 41 (M): -0.955 0.160 -0.370 0.119 0.124 0.608 RESID 42 (L): -1.882 0.288 -2.236 -2.010 0.253 -0.452 RESID 43 (S): 0.610 0.311 -0.212 -2.069 0.409 -0.199 RESID 44 (I): 2.323 0.188 0.067 -0.749 -0.144 0.301 RESID 45 (E): -1.229 0.147 -0.146 3.045 -1.081 0.128 RESID 46 (Q): 0.403 -0.368 2.255 1.206 -1.176 0.115 RESID 47 (Y): -2.534 -0.421 0.975 2.042 0.527 -0.300 RESID 48 (T): -10.566 0.296 2.964 -1.452 1.863 -0.549 RESID 49 (D): -4.366 0.034 0.198 0.895 -2.235 0.436 RESID 50 (G): 3.013 ----- 0.296 0.189 ----- 0.475 RESID 51 (K): -0.812 -0.315 1.489 1.233 -0.829 0.005 RESID 52 (G): -0.788 ----- 0.042 0.576 ----- 0.989 RESID 53 (Q): -0.269 0.395 -0.765 -1.516 1.264 -0.490 RESID 54 (K): -6.961 0.068 1.036 0.118 0.903 -0.373 RESID 55 (I): -4.287 -0.553 -0.719 0.239 2.063 0.215 RESID 56 (S): 0.063 -0.374 0.346 -0.243 1.231 0.136 RESID 57 (V): -3.845 0.901 -0.033 -1.591 2.145 0.549 RESID 58 (H): 1.763 -0.033 -0.804 0.575 1.722 0.416 RESID 59 (V): 3.853 -0.091 -0.668 1.227 2.270 0.376 RESID 60 (K): 0.940 0.459 -0.111 -0.900 1.689 0.876 RESID 61 (L): 0.205 0.186 0.406 -2.054 1.424 0.776 RESID 62 (G): 6.419 ----- 2.249 1.113 ----- -0.267 RESID 63 (N): 5.758 -0.244 -1.406 0.291 -1.152 1.747 RESID 64 (R): -0.154 -0.052 -2.820 -0.577 3.085 -0.936 RESID 65 (F): 9.879 0.410 2.475 -1.385 2.511 0.299 RESID 66 (L): 1.746 0.022 -0.013 -1.683 0.111 0.414 RESID 67 (Y): -4.349 0.051 1.747 0.921 2.306 -0.801 RESID 68 (K): -0.149 0.103 0.387 0.847 0.094 1.189 RESID 69 (E): -2.340 0.090 0.800 0.315 -0.107 0.777 RESID 70 (Q): -0.441 -0.044 -0.796 -0.272 0.851 -0.769 RESID 71 (E): 1.615 -0.455 0.486 1.884 0.361 0.521 RESID 72 (E): -1.483 0.096 -0.120 -0.300 -0.259 -0.330 RESID 73 (Q): 1.672 0.078 1.146 0.810 1.281 -0.410 RESID 74 (L): 6.028 -0.544 -0.591 1.787 1.145 1.049 RESID 75 (T): -3.230 -0.303 -0.086 -0.072 0.295 0.347 RESID 76 (E): 0.183 0.022 0.257 -0.340 0.469 -0.026 RESID 77 (L): 0.852 -0.119 0.538 0.195 0.813 0.214 RESID 78 (I): 1.276 -0.281 -1.586 1.530 0.708 0.394 RESID 79 (A): -5.824 0.247 -0.991 -1.792 0.730 -0.254 RESID 80 (S): -1.539 0.035 -0.473 -0.453 -0.306 -0.431 RESID 81 (K): 6.457 -0.098 1.118 -1.172 -1.659 -0.165 RESID 82 (K): -0.372 0.278 0.937 2.480 1.800 0.482 RESID 83 (D): -3.481 0.200 -1.845 0.325 -0.570 0.427 RESID 84 (L): -0.633 1.011 -0.981 0.798 2.108 0.023 RESID 85 (F): -3.061 0.219 -1.846 -1.426 4.477 0.005 RESID 86 (V): 1.223 -0.681 -0.370 2.800 -1.422 1.169 RESID 87 (H): 1.918 -0.481 1.445 2.841 1.829 0.441 RESID 88 (S): -11.480 -0.970 -1.282 -0.054 0.375 -1.215 RESID 89 (I): -2.606 -0.207 1.374 0.693 -1.409 -0.756 RESID 90 (D): 0.706 -0.411 -1.020 1.237 1.035 0.281 RESID 91 (S): 4.290 0.065 -0.453 -0.112 1.152 0.085 RESID 92 (E): 1.372 -0.817 -0.368 1.867 -0.096 -0.184 RESID 93 (V): 0.936 -0.183 ----- 1.376 -0.114 -0.207 RESID 96 (K): ----- -0.358 0.588 6.027 -0.169 ----- RESID 97 (K): 0.939 -0.178 0.374 0.377 -1.599 -0.095 RESID 98 (E): -4.555 -0.120 0.776 0.628 1.520 -0.456 RESID 99 (A): 0.084 -0.197 1.063 1.289 1.067 0.443 RESID 100 (Q): -2.504 -0.118 ----- 0.497 -0.132 0.283 RESID 101 (Q): -5.314 0.302 0.362 -0.121 1.970 -0.669 RESID 102 (I): -2.023 -0.238 1.576 -0.356 0.140 0.227 RESID 103 (R): -0.904 -0.293 0.014 0.088 -0.577 -0.107 RESID 104 (E): 2.459 -0.054 -0.821 -0.487 0.556 -0.186 DATA CS_STAT_INFO N RMS: 3.471 ppm Count: 92 Average Difference: 0.269 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 100 Average Difference: 0.061 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 92 Average Difference: -0.262 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 96 Average Difference: -0.438 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 90 Average Difference: -0.319 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 92 Average Difference: -0.094 +/- 0.591 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.218 0.103 RESID 6 (T): C 174.339 174.339 174.299 0.040 RESID 6 (T): CA 62.139 62.139 64.406 -2.267 RESID 6 (T): CB 69.788 69.788 69.389 0.399 RESID 7 (K): N 124.350 124.350 119.580 4.770 RESID 7 (K): HA 4.265 4.265 4.610 -0.345 RESID 7 (K): C 176.341 176.341 174.943 1.398 RESID 7 (K): CA 56.980 56.980 54.998 1.982 RESID 7 (K): CB 33.110 33.110 35.257 -2.147 RESID 7 (K): H 8.320 8.320 7.899 0.421 RESID 8 (K): N 123.170 123.170 120.411 2.759 RESID 8 (K): HA 4.253 4.253 4.652 -0.399 RESID 8 (K): C 176.083 176.083 176.043 0.040 RESID 8 (K): CA 56.450 56.450 56.111 0.339 RESID 8 (K): CB 33.480 33.480 34.286 -0.806 RESID 8 (K): H 8.340 8.340 8.289 0.051 RESID 9 (Q): N 123.010 123.010 119.815 3.195 RESID 9 (Q): HA 4.289 4.289 4.330 -0.041 RESID 9 (Q): C 174.914 174.914 175.146 -0.232 RESID 9 (Q): CA 56.520 56.520 56.978 -0.458 RESID 9 (Q): CB 30.790 30.790 29.520 1.270 RESID 9 (Q): H 8.440 8.440 8.601 -0.161 RESID 10 (Q): N 121.180 121.180 116.827 4.353 RESID 10 (Q): HA 4.769 4.769 4.592 0.177 RESID 10 (Q): C 175.865 175.865 174.309 1.556 RESID 10 (Q): CA 55.580 55.580 55.282 0.298 RESID 10 (Q): CB 29.630 29.630 29.565 0.065 RESID 10 (Q): H 8.170 8.170 7.783 0.387 RESID 11 (Y): N 120.110 120.110 124.637 -4.527 RESID 11 (Y): HA 4.769 4.769 4.556 0.213 RESID 11 (Y): C 174.319 174.319 174.061 0.258 RESID 11 (Y): CA 58.490 58.490 58.397 0.093 RESID 11 (Y): CB 39.350 39.350 39.902 -0.552 RESID 11 (Y): H 8.470 8.470 8.702 -0.232 RESID 12 (V): N 117.030 117.030 123.010 -5.980 RESID 12 (V): HA 4.793 4.793 5.183 -0.390 RESID 12 (V): C 174.636 174.636 174.418 0.218 RESID 12 (V): CA 60.730 60.730 60.913 -0.183 RESID 12 (V): CB 34.790 34.790 34.798 -0.008 RESID 12 (V): H 7.590 7.590 8.037 -0.447 RESID 13 (T): N 121.770 121.770 123.480 -1.710 RESID 13 (T): HA 4.615 4.615 4.706 -0.091 RESID 13 (T): C 173.030 173.030 172.164 0.866 RESID 13 (T): CA 61.540 61.540 61.680 -0.140 RESID 13 (T): CB 71.050 71.050 70.727 0.323 RESID 13 (T): H 8.620 8.620 8.693 -0.073 RESID 14 (I): N 126.190 126.190 126.363 -0.173 RESID 14 (I): HA 4.781 4.781 4.528 0.253 RESID 14 (I): C 175.112 175.112 174.236 0.876 RESID 14 (I): CA 61.120 61.120 60.571 0.549 RESID 14 (I): CB 40.340 40.340 39.981 0.359 RESID 14 (I): H 8.890 8.890 8.567 0.323 RESID 15 (K): N 127.020 127.020 128.112 -1.092 RESID 15 (K): HA 4.734 4.734 4.713 0.021 RESID 15 (K): C 175.409 175.409 175.069 0.340 RESID 15 (K): CA 54.740 54.740 55.040 -0.300 RESID 15 (K): CB 35.430 35.430 34.738 0.692 RESID 15 (K): H 8.850 8.850 9.112 -0.262 RESID 16 (G): N 112.120 112.120 113.328 -1.208 RESID 16 (G): C 172.566 172.566 173.252 -0.686 RESID 16 (G): CA 45.560 45.560 45.355 0.205 RESID 16 (G): H 8.870 8.870 8.776 0.094 RESID 17 (T): N 114.520 114.520 115.281 -0.761 RESID 17 (T): HA 4.753 4.753 4.522 0.231 RESID 17 (T): CA 60.360 60.360 62.354 -1.994 RESID 17 (T): CB 72.040 72.040 70.039 2.001 RESID 17 (T): H 8.380 8.380 7.985 0.395 RESID 19 (N): HA 4.778 4.778 5.210 -0.432 RESID 19 (N): C 174.616 174.616 176.038 -1.422 RESID 19 (N): CA 53.700 53.700 51.678 2.022 RESID 19 (N): CB 39.018 39.018 41.466 -2.448 RESID 20 (G): N 108.600 108.600 108.141 0.459 RESID 20 (G): C 172.297 172.297 173.277 -0.980 RESID 20 (G): CA 46.310 46.310 45.849 0.461 RESID 20 (G): H 7.590 7.590 8.503 -0.913 RESID 21 (L): N 123.210 123.210 121.388 1.822 RESID 21 (L): HA 5.015 5.015 5.143 -0.128 RESID 21 (L): C 176.202 176.202 174.973 1.229 RESID 21 (L): CA 54.090 54.090 54.809 -0.719 RESID 21 (L): CB 45.940 45.940 44.519 1.421 RESID 21 (L): H 8.760 8.760 7.856 0.904 RESID 22 (T): N 120.430 120.430 124.289 -3.859 RESID 22 (T): HA 5.191 5.191 4.933 0.258 RESID 22 (T): C 172.852 172.852 173.349 -0.497 RESID 22 (T): CA 61.850 61.850 61.716 0.134 RESID 22 (T): CB 69.800 69.800 69.083 0.717 RESID 22 (T): H 9.150 9.150 9.123 0.027 RESID 23 (L): N 127.110 127.110 122.707 4.403 RESID 23 (L): HA 4.910 4.910 5.569 -0.659 RESID 23 (L): C 174.200 174.200 174.441 -0.241 RESID 23 (L): CA 52.770 52.770 53.193 -0.423 RESID 23 (L): CB 44.220 44.220 46.080 -1.859 RESID 23 (L): H 8.870 8.870 8.226 0.644 RESID 24 (H): N 124.600 124.600 121.097 3.503 RESID 24 (H): HA 4.875 4.875 5.803 -0.928 RESID 24 (H): C 174.033 174.033 172.785 1.248 RESID 24 (H): CA 56.000 56.000 54.853 1.147 RESID 24 (H): CB 30.400 30.400 34.159 -3.759 RESID 24 (H): H 9.160 9.160 9.010 0.150 RESID 25 (L): N 125.950 125.950 127.990 -2.040 RESID 25 (L): HA 4.382 4.382 4.955 -0.573 RESID 25 (L): C 175.806 175.806 173.750 2.056 RESID 25 (L): CA 53.250 53.250 53.541 -0.291 RESID 25 (L): CB 41.030 41.030 46.149 -5.119 RESID 25 (L): H 8.420 8.420 8.174 0.246 RESID 26 (D): N 126.170 126.170 125.245 0.925 RESID 26 (D): HA 4.344 4.344 5.153 -0.809 RESID 26 (D): C 176.302 176.302 174.308 1.994 RESID 26 (D): CA 56.480 56.480 53.360 3.120 RESID 26 (D): CB 43.880 43.880 41.964 1.916 RESID 26 (D): H 8.630 8.630 8.333 0.297 RESID 27 (D): N 122.430 122.430 119.849 2.581 RESID 27 (D): HA 4.540 4.540 4.779 -0.239 RESID 27 (D): C 176.381 176.381 174.086 2.295 RESID 27 (D): CA 54.060 54.060 53.120 0.940 RESID 27 (D): CB 40.820 40.820 43.847 -3.027 RESID 27 (D): H 8.150 8.150 7.665 0.485 RESID 28 (A): N 123.520 123.520 125.269 -1.749 RESID 28 (A): HA 4.600 4.600 4.816 -0.216 RESID 28 (A): C 178.324 178.324 177.666 0.658 RESID 28 (A): CA 52.860 52.860 51.479 1.381 RESID 28 (A): CB 20.790 20.790 21.360 -0.570 RESID 28 (A): H 8.480 8.480 8.320 0.160 RESID 29 (C): N 115.580 115.580 117.825 -2.245 RESID 29 (C): HA 4.680 4.680 4.071 0.609 RESID 29 (C): C 174.696 174.696 174.547 0.149 RESID 29 (C): CA 56.060 56.060 60.590 -4.530 RESID 29 (C): CB 29.050 29.050 27.185 1.865 RESID 29 (C): H 7.510 7.510 8.798 -1.288 RESID 30 (S): N 119.090 119.090 114.855 4.235 RESID 30 (S): HA 4.500 4.500 4.553 -0.053 RESID 30 (S): CA 58.370 58.370 58.712 -0.341 RESID 30 (S): CB 64.170 64.170 63.957 0.213 RESID 30 (S): H 9.170 9.170 7.508 1.662 RESID 31 (F): HA 4.041 4.041 4.639 -0.598 RESID 31 (F): C 176.440 176.440 175.290 1.150 RESID 31 (F): CA 62.491 62.491 56.767 5.723 RESID 31 (F): CB 39.018 39.018 41.422 -2.404 RESID 32 (D): N 116.020 116.020 125.867 -9.847 RESID 32 (D): HA 4.139 4.139 4.582 -0.443 RESID 32 (D): C 178.978 178.978 176.181 2.797 RESID 32 (D): CA 57.670 57.670 52.541 5.129 RESID 32 (D): CB 40.290 40.290 39.171 1.119 RESID 32 (D): H 8.370 8.370 8.108 0.262 RESID 33 (E): N 120.170 120.170 120.222 -0.052 RESID 33 (E): HA 4.149 4.149 3.929 0.220 RESID 33 (E): C 179.256 179.256 177.139 2.117 RESID 33 (E): CA 58.810 58.810 59.060 -0.251 RESID 33 (E): CB 29.510 29.510 29.073 0.437 RESID 33 (E): H 7.560 7.560 7.739 -0.179 RESID 34 (L): N 121.930 121.930 118.892 3.038 RESID 34 (L): HA 3.755 3.755 4.424 -0.669 RESID 34 (L): C 178.205 178.205 178.374 -0.169 RESID 34 (L): CA 57.910 57.910 54.965 2.945 RESID 34 (L): CB 41.980 41.980 40.816 1.164 RESID 34 (L): H 7.730 7.730 8.148 -0.418 RESID 35 (L): N 118.190 118.190 121.951 -3.761 RESID 35 (L): HA 3.575 3.575 4.133 -0.558 RESID 35 (L): C 179.295 179.295 177.893 1.402 RESID 35 (L): CA 57.990 57.990 57.722 0.268 RESID 35 (L): CB 40.900 40.900 42.282 -1.382 RESID 35 (L): H 7.880 7.880 7.569 0.311 RESID 36 (D): N 118.760 118.760 119.018 -0.258 RESID 36 (D): HA 4.308 4.308 4.257 0.051 RESID 36 (D): C 178.819 178.819 178.238 0.581 RESID 36 (D): CA 57.570 57.570 57.575 -0.005 RESID 36 (D): CB 41.500 41.500 40.303 1.198 RESID 36 (D): H 7.580 7.580 8.378 -0.798 RESID 37 (G): N 107.520 107.520 108.817 -1.297 RESID 37 (G): C 176.678 176.678 176.608 0.070 RESID 37 (G): CA 47.340 47.340 47.256 0.084 RESID 37 (G): H 8.210 8.210 7.685 0.525 RESID 38 (L): N 123.680 123.680 123.175 0.505 RESID 38 (L): HA 4.007 4.007 4.190 -0.183 RESID 38 (L): C 177.769 177.769 178.857 -1.088 RESID 38 (L): CA 57.970 57.970 56.926 1.044 RESID 38 (L): CB 42.250 42.250 40.919 1.331 RESID 38 (L): H 8.800 8.800 7.394 1.406 RESID 39 (Q): N 118.840 118.840 120.105 -1.265 RESID 39 (Q): HA 3.887 3.887 3.891 -0.004 RESID 39 (Q): C 178.443 178.443 178.367 0.076 RESID 39 (Q): CA 59.450 59.450 59.462 -0.012 RESID 39 (Q): CB 28.400 28.400 28.395 0.005 RESID 39 (Q): H 8.460 8.460 8.677 -0.217 RESID 40 (N): N 116.110 116.110 118.195 -2.085 RESID 40 (N): HA 4.488 4.488 4.466 0.022 RESID 40 (N): C 177.491 177.491 178.043 -0.552 RESID 40 (N): CA 56.330 56.330 56.047 0.283 RESID 40 (N): CB 39.230 39.230 38.698 0.532 RESID 40 (N): H 7.810 7.810 8.206 -0.396 RESID 41 (M): N 119.840 119.840 119.696 0.144 RESID 41 (M): HA 4.344 4.344 4.194 0.150 RESID 41 (M): C 177.551 177.551 178.585 -1.034 RESID 41 (M): CA 58.140 58.140 57.803 0.337 RESID 41 (M): CB 32.600 32.600 32.074 0.526 RESID 41 (M): H 8.060 8.060 7.933 0.127 RESID 42 (L): N 116.680 116.680 118.556 -1.876 RESID 42 (L): HA 4.236 4.236 3.943 0.293 RESID 42 (L): C 177.055 177.055 179.438 -2.383 RESID 42 (L): CA 55.850 55.850 58.174 -2.324 RESID 42 (L): CB 41.490 41.490 41.096 0.394 RESID 42 (L): H 8.280 8.280 8.615 -0.335 RESID 43 (S): N 113.420 113.420 113.783 -0.363 RESID 43 (S): HA 4.452 4.452 4.140 0.312 RESID 43 (S): C 174.755 174.755 175.737 -0.982 RESID 43 (S): CA 59.340 59.340 61.219 -1.879 RESID 43 (S): CB 63.580 63.580 62.952 0.628 RESID 43 (S): H 7.650 7.650 7.830 -0.180 RESID 44 (I): N 120.390 120.390 118.277 2.113 RESID 44 (I): HA 4.188 4.188 4.084 0.104 RESID 44 (I): C 176.440 176.440 176.854 -0.414 RESID 44 (I): CA 61.500 61.500 62.244 -0.744 RESID 44 (I): CB 38.640 38.640 38.679 -0.039 RESID 44 (I): H 7.590 7.590 7.358 0.232 RESID 45 (E): N 118.850 118.850 120.167 -1.317 RESID 45 (E): HA 4.272 4.272 4.207 0.065 RESID 45 (E): C 176.698 176.698 176.803 -0.105 RESID 45 (E): CA 61.950 61.950 58.453 3.497 RESID 45 (E): CB 29.840 29.840 31.120 -1.280 RESID 45 (E): H 8.200 8.200 8.123 0.077 RESID 46 (Q): N 118.260 118.260 118.591 -0.331 RESID 46 (Q): HA 4.212 4.212 4.557 -0.345 RESID 46 (Q): C 176.361 176.361 173.878 2.483 RESID 46 (Q): CA 56.770 56.770 55.690 1.080 RESID 46 (Q): CB 28.920 28.920 30.112 -1.192 RESID 46 (Q): H 8.270 8.270 7.903 0.367 RESID 47 (Y): N 117.690 117.690 119.897 -2.207 RESID 47 (Y): HA 4.701 4.701 4.927 -0.226 RESID 47 (Y): C 175.588 175.588 174.687 0.901 RESID 47 (Y): CA 58.290 58.290 56.302 1.988 RESID 47 (Y): CB 39.250 39.250 38.803 0.447 RESID 47 (Y): H 7.980 7.980 8.198 -0.218 RESID 48 (T): N 108.930 108.930 117.477 -8.547 RESID 48 (T): HA 4.464 4.464 4.091 0.373 RESID 48 (T): C 176.381 176.381 174.237 2.144 RESID 48 (T): CA 61.150 61.150 61.663 -0.513 RESID 48 (T): CB 70.190 70.190 68.232 1.958 RESID 48 (T): H 7.570 7.570 7.441 0.129 RESID 49 (D): N 121.350 121.350 125.655 -4.305 RESID 49 (D): HA 4.752 4.752 4.581 0.171 RESID 49 (D): C 177.015 177.015 176.989 0.026 RESID 49 (D): CA 53.710 53.710 55.638 -1.928 RESID 49 (D): CB 41.200 41.200 42.273 -1.073 RESID 49 (D): H 8.100 8.100 7.963 0.137 RESID 50 (G): N 112.360 112.360 107.464 4.896 RESID 50 (G): C 175.449 175.449 175.554 -0.105 RESID 50 (G): CA 46.000 46.000 45.324 0.676 RESID 50 (G): H 9.080 9.080 7.907 1.173 RESID 51 (K): N 119.510 119.510 121.666 -2.156 RESID 51 (K): HA 4.200 4.200 4.517 -0.317 RESID 51 (K): C 177.214 177.214 177.191 0.023 RESID 51 (K): CA 56.540 56.540 56.381 0.159 RESID 51 (K): CB 31.420 31.420 34.336 -2.916 RESID 51 (K): H 8.590 8.590 8.795 -0.205 RESID 52 (G): N 108.180 108.180 109.958 -1.778 RESID 52 (G): C 174.279 174.279 172.766 1.513 RESID 52 (G): CA 45.450 45.450 45.326 0.124 RESID 52 (G): H 8.670 8.670 8.483 0.187 RESID 53 (Q): N 120.010 120.010 121.163 -1.153 RESID 53 (Q): HA 4.440 4.440 4.232 0.208 RESID 53 (Q): C 175.001 175.001 175.327 -0.326 RESID 53 (Q): CA 54.580 54.580 55.476 -0.896 RESID 53 (Q): CB 30.330 30.330 29.670 0.660 RESID 53 (Q): H 7.860 7.860 8.343 -0.483 RESID 54 (K): N 120.420 120.420 127.250 -6.830 RESID 54 (K): HA 4.704 4.704 4.647 0.057 RESID 54 (K): C 176.753 176.753 175.470 1.283 RESID 54 (K): CA 55.830 55.830 55.581 0.249 RESID 54 (K): CB 33.850 33.850 32.795 1.055 RESID 54 (K): H 8.250 8.250 8.631 -0.381 RESID 55 (I): N 125.360 125.360 129.316 -3.956 RESID 55 (I): HA 4.169 4.169 4.706 -0.537 RESID 55 (I): C 174.405 174.405 175.033 -0.628 RESID 55 (I): CA 60.350 60.350 60.522 -0.172 RESID 55 (I): CB 39.690 39.690 37.291 2.399 RESID 55 (I): H 9.050 9.050 8.690 0.360 RESID 56 (S): N 121.850 121.850 122.472 -0.622 RESID 56 (S): HA 4.480 4.480 5.183 -0.703 RESID 56 (S): C 174.105 174.105 173.446 0.659 RESID 56 (S): CA 57.410 57.410 56.203 1.207 RESID 56 (S): CB 64.080 64.080 63.441 0.639 RESID 56 (S): H 8.330 8.330 8.125 0.205 RESID 57 (V): N 123.190 123.190 127.568 -4.378 RESID 57 (V): HA 4.861 4.861 4.074 0.787 RESID 57 (V): C 174.869 174.869 174.914 -0.045 RESID 57 (V): CA 61.130 61.130 62.218 -1.088 RESID 57 (V): CB 33.600 33.600 31.125 2.475 RESID 57 (V): H 8.680 8.680 8.246 0.434 RESID 58 (H): N 129.590 129.590 127.673 1.917 RESID 58 (H): HA 5.076 5.076 5.051 0.025 RESID 58 (H): C 174.351 174.351 175.298 -0.947 RESID 58 (H): CA 54.420 54.420 54.059 0.361 RESID 58 (H): CB 31.720 31.720 29.527 2.193 RESID 58 (H): H 9.050 9.050 8.941 0.109 RESID 59 (V): N 125.260 125.260 121.340 3.920 RESID 59 (V): HA 4.408 4.408 4.475 -0.067 RESID 59 (V): C 174.460 174.460 175.271 -0.811 RESID 59 (V): CA 62.370 62.370 60.807 1.563 RESID 59 (V): CB 32.760 32.760 30.523 2.237 RESID 59 (V): H 8.800 8.800 8.585 0.215 RESID 60 (K): N 128.520 128.520 127.430 1.090 RESID 60 (K): HA 4.909 4.909 4.339 0.570 RESID 60 (K): C 175.825 175.825 176.000 -0.175 RESID 60 (K): CA 54.450 54.450 56.026 -1.576 RESID 60 (K): CB 32.490 32.490 30.993 1.497 RESID 60 (K): H 9.040 9.040 8.122 0.918 RESID 61 (L): N 121.430 121.430 120.879 0.551 RESID 61 (L): HA 4.527 4.527 4.687 -0.160 RESID 61 (L): C 178.910 178.910 178.176 0.734 RESID 61 (L): CA 54.410 54.410 56.570 -2.160 RESID 61 (L): CB 44.330 44.330 42.755 1.575 RESID 61 (L): H 8.700 8.700 8.235 0.465 RESID 62 (G): N 110.520 110.520 102.675 7.845 RESID 62 (G): C 175.350 175.350 174.203 1.147 RESID 62 (G): CA 46.710 46.710 44.823 1.887 RESID 62 (G): H 9.060 9.060 8.127 0.933 RESID 63 (N): N 127.090 127.090 122.310 4.780 RESID 63 (N): HA 4.778 4.778 4.666 0.112 RESID 63 (N): C 174.214 174.214 176.099 -1.885 RESID 63 (N): CA 52.910 52.910 53.301 -0.391 RESID 63 (N): CB 38.100 38.100 37.728 0.371 RESID 63 (N): H 10.390 10.390 8.801 1.589 RESID 64 (R): N 121.850 121.850 121.228 0.622 RESID 64 (R): HA 4.265 4.265 4.246 0.019 RESID 64 (R): C 174.214 174.214 177.029 -2.815 RESID 64 (R): CA 56.330 56.330 56.787 -0.457 RESID 64 (R): CB 33.860 33.860 30.386 3.474 RESID 64 (R): H 7.520 7.520 7.817 -0.297 RESID 65 (F): N 127.760 127.760 118.318 9.442 RESID 65 (F): HA 4.503 4.503 4.173 0.330 RESID 65 (F): C 176.508 176.508 174.508 2.000 RESID 65 (F): CA 56.760 56.760 58.292 -1.532 RESID 65 (F): CB 40.430 40.430 37.607 2.823 RESID 65 (F): H 8.580 8.580 7.723 0.857 RESID 66 (L): N 125.260 125.260 123.642 1.618 RESID 66 (L): HA 4.288 4.288 4.468 -0.180 RESID 66 (L): C 176.508 176.508 177.165 -0.657 RESID 66 (L): CA 53.080 53.080 54.500 -1.420 RESID 66 (L): CB 43.170 43.170 43.052 0.118 RESID 66 (L): H 8.040 8.040 7.935 0.105 RESID 67 (Y): N 120.480 120.480 124.053 -3.573 RESID 67 (Y): HA 4.515 4.515 4.353 0.162 RESID 67 (Y): C 177.791 177.791 176.600 1.191 RESID 67 (Y): CA 58.120 58.120 58.182 -0.062 RESID 67 (Y): CB 39.320 39.320 36.855 2.465 RESID 67 (Y): H 7.880 7.880 8.919 -1.039 RESID 68 (K): N 125.020 125.020 124.439 0.581 RESID 68 (K): HA 4.034 4.034 3.843 0.191 RESID 68 (K): C 178.364 178.364 178.006 0.358 RESID 68 (K): CA 60.130 60.130 59.633 0.497 RESID 68 (K): CB 32.150 32.150 32.247 -0.097 RESID 68 (K): H 9.120 9.120 7.772 1.348 RESID 69 (E): N 116.430 116.430 117.749 -1.319 RESID 69 (E): HA 4.133 4.133 4.074 0.058 RESID 69 (E): C 179.538 179.538 179.331 0.207 RESID 69 (E): CA 60.030 60.030 59.482 0.548 RESID 69 (E): CB 28.560 28.560 28.664 -0.104 RESID 69 (E): H 9.460 9.460 8.660 0.800 RESID 70 (Q): N 117.670 117.670 117.920 -0.250 RESID 70 (Q): HA 4.120 4.120 4.181 -0.061 RESID 70 (Q): C 177.955 177.955 178.495 -0.540 RESID 70 (Q): CA 57.950 57.950 58.681 -0.731 RESID 70 (Q): CB 29.290 29.290 28.489 0.801 RESID 70 (Q): H 7.000 7.000 7.883 -0.883 RESID 71 (E): N 120.850 120.850 118.134 2.716 RESID 71 (E): HA 3.668 3.668 4.166 -0.498 RESID 71 (E): C 179.429 179.429 178.893 0.536 RESID 71 (E): CA 60.620 60.620 58.564 2.056 RESID 71 (E): CB 29.660 29.660 28.811 0.849 RESID 71 (E): H 8.080 8.080 7.723 0.357 RESID 72 (E): N 119.670 119.670 121.449 -1.779 RESID 72 (E): HA 4.038 4.038 3.972 0.066 RESID 72 (E): C 178.446 178.446 178.341 0.105 RESID 72 (E): CA 59.690 59.690 59.797 -0.107 RESID 72 (E): CB 29.350 29.350 29.334 0.016 RESID 72 (E): H 8.390 8.390 8.541 -0.151 RESID 73 (Q): N 119.030 119.030 117.729 1.301 RESID 73 (Q): HA 4.110 4.110 4.045 0.065 RESID 73 (Q): C 179.320 179.320 178.320 1.000 RESID 73 (Q): CA 59.470 59.470 58.596 0.874 RESID 73 (Q): CB 29.480 29.480 28.443 1.037 RESID 73 (Q): H 7.730 7.730 7.970 -0.240 RESID 74 (L): N 119.760 119.760 115.819 3.941 RESID 74 (L): HA 3.918 3.918 4.415 -0.497 RESID 74 (L): C 177.818 177.818 178.590 -0.772 RESID 74 (L): CA 58.720 58.720 57.277 1.443 RESID 74 (L): CB 42.890 42.890 41.554 1.335 RESID 74 (L): H 8.290 8.290 7.273 1.017 RESID 75 (T): N 113.520 113.520 116.627 -3.107 RESID 75 (T): HA 3.680 3.680 3.948 -0.268 RESID 75 (T): C 176.480 176.480 176.459 0.021 RESID 75 (T): CA 66.990 66.990 67.524 -0.534 RESID 75 (T): CB 68.640 68.640 68.291 0.349 RESID 75 (T): H 8.450 8.450 8.036 0.414 RESID 76 (E): N 121.340 121.340 120.712 0.628 RESID 76 (E): HA 4.014 4.014 3.978 0.036 RESID 76 (E): C 178.965 178.965 178.403 0.562 RESID 76 (E): CA 59.190 59.190 59.393 -0.203 RESID 76 (E): CB 29.590 29.590 29.139 0.451 RESID 76 (E): H 8.330 8.330 8.271 0.059 RESID 77 (L): N 120.170 120.170 118.669 1.501 RESID 77 (L): HA 3.955 3.955 4.076 -0.121 RESID 77 (L): C 180.057 180.057 179.622 0.435 RESID 77 (L): CA 58.510 58.510 58.111 0.399 RESID 77 (L): CB 42.716 42.716 41.884 0.832 RESID 77 (L): H 7.560 7.560 7.344 0.216 RESID 78 (I): N 119.930 119.930 118.307 1.623 RESID 78 (I): HA 3.429 3.429 3.754 -0.325 RESID 78 (I): C 176.043 176.043 177.442 -1.399 RESID 78 (I): CA 65.740 65.740 63.846 1.894 RESID 78 (I): CB 37.960 37.960 37.512 0.448 RESID 78 (I): H 7.740 7.740 7.306 0.434 RESID 79 (A): N 116.940 116.940 122.467 -5.527 RESID 79 (A): HA 4.229 4.229 4.035 0.194 RESID 79 (A): C 178.719 178.719 179.620 -0.901 RESID 79 (A): CA 53.390 53.390 54.860 -1.470 RESID 79 (A): CB 18.500 18.500 17.586 0.914 RESID 79 (A): H 8.210 8.210 8.328 -0.118 RESID 80 (S): N 113.260 113.260 114.120 -0.860 RESID 80 (S): HA 4.253 4.253 4.276 -0.023 RESID 80 (S): C 174.869 174.869 175.119 -0.250 RESID 80 (S): CA 60.550 60.550 60.416 0.134 RESID 80 (S): CB 63.130 63.130 63.558 -0.428 RESID 80 (S): H 7.600 7.600 7.931 -0.331 RESID 81 (K): N 123.510 123.510 118.184 5.326 RESID 81 (K): HA 4.527 4.527 4.662 -0.135 RESID 81 (K): C 176.289 176.289 175.103 1.186 RESID 81 (K): CA 54.000 54.000 55.372 -1.372 RESID 81 (K): CB 30.440 30.440 32.739 -2.299 RESID 81 (K): H 7.690 7.690 7.751 -0.061 RESID 82 (K): N 120.760 120.760 121.241 -0.481 RESID 82 (K): HA 4.539 4.539 4.281 0.258 RESID 82 (K): C 176.835 176.835 175.846 0.989 RESID 82 (K): CA 59.090 59.090 56.602 2.488 RESID 82 (K): CB 32.330 32.330 30.531 1.799 RESID 82 (K): H 8.190 8.190 8.062 0.128 RESID 83 (D): N 117.280 117.280 121.081 -3.801 RESID 83 (D): HA 4.659 4.659 4.512 0.147 RESID 83 (D): C 174.460 174.460 176.511 -2.051 RESID 83 (D): CA 55.390 55.390 55.260 0.130 RESID 83 (D): CB 40.680 40.680 41.383 -0.703 RESID 83 (D): H 8.670 8.670 8.186 0.484 RESID 84 (L): N 117.780 117.780 118.832 -1.052 RESID 84 (L): HA 5.100 5.100 4.067 1.033 RESID 84 (L): C 176.753 176.753 177.731 -0.978 RESID 84 (L): CA 54.560 54.560 54.103 0.457 RESID 84 (L): CB 43.690 43.690 41.725 1.965 RESID 84 (L): H 7.640 7.640 7.805 -0.165 RESID 85 (F): N 117.610 117.610 120.318 -2.708 RESID 85 (F): HA 4.754 4.754 4.563 0.191 RESID 85 (F): C 173.204 173.204 174.847 -1.643 RESID 85 (F): CA 56.400 56.400 57.736 -1.336 RESID 85 (F): CB 42.000 42.000 37.458 4.542 RESID 85 (F): H 8.280 8.280 8.256 0.024 RESID 86 (V): N 123.600 123.600 122.355 1.245 RESID 86 (V): HA 3.882 3.882 4.752 -0.870 RESID 86 (V): C 174.651 174.651 175.299 -0.648 RESID 86 (V): CA 63.640 63.640 60.892 2.748 RESID 86 (V): CB 31.440 31.440 33.099 -1.659 RESID 86 (V): H 8.880 8.880 7.872 1.008 RESID 87 (H): N 130.690 130.690 128.497 2.193 RESID 87 (H): HA 4.420 4.420 4.880 -0.460 RESID 87 (H): C 175.497 175.497 173.701 1.796 RESID 87 (H): CA 58.090 58.090 55.859 2.231 RESID 87 (H): CB 32.870 32.870 32.617 0.253 RESID 87 (H): H 9.320 9.320 9.140 0.180 RESID 88 (S): N 109.280 109.280 121.923 -12.643 RESID 88 (S): HA 4.503 4.503 5.348 -0.845 RESID 88 (S): C 172.248 172.248 173.112 -0.864 RESID 88 (S): CA 57.560 57.560 57.447 0.113 RESID 88 (S): CB 64.890 64.890 64.904 -0.014 RESID 88 (S): H 7.370 7.370 8.574 -1.204 RESID 89 (I): N 122.260 122.260 125.192 -2.932 RESID 89 (I): HA 4.265 4.265 4.541 -0.276 RESID 89 (I): C 174.569 174.569 173.193 1.376 RESID 89 (I): CA 61.110 61.110 60.286 0.824 RESID 89 (I): CB 39.960 39.960 41.096 -1.136 RESID 89 (I): H 8.400 8.400 9.203 -0.803 RESID 90 (D): N 126.690 126.690 126.923 -0.233 RESID 90 (D): HA 5.064 5.064 5.330 -0.266 RESID 90 (D): C 174.469 174.469 175.286 -0.817 RESID 90 (D): CA 53.600 53.600 52.468 1.132 RESID 90 (D): CB 44.230 44.230 42.533 1.697 RESID 90 (D): H 8.800 8.800 8.510 0.290 RESID 91 (S): N 116.760 116.760 113.710 3.050 RESID 91 (S): HA 4.781 4.781 4.688 0.093 RESID 91 (S): C 173.164 173.164 174.492 -1.328 RESID 91 (S): CA 57.430 57.430 57.049 0.381 RESID 91 (S): CB 65.250 65.250 63.907 1.343 RESID 91 (S): H 8.500 8.500 8.382 0.118 RESID 92 (E): N 123.420 123.420 120.538 2.882 RESID 92 (E): HA 4.355 4.355 4.293 0.062 RESID 92 (E): C 176.419 176.419 176.260 0.159 RESID 92 (E): CA 56.250 56.250 56.718 -0.468 RESID 92 (E): CB 30.730 30.730 30.104 0.626 RESID 92 (E): H 8.620 8.620 8.289 0.331 RESID 93 (V): N 122.090 122.090 120.782 1.308 RESID 93 (V): HA 4.105 4.105 4.147 -0.042 RESID 93 (V): CA 62.240 62.240 63.056 -0.816 RESID 93 (V): CB 32.860 32.860 32.414 0.446 RESID 93 (V): H 8.220 8.220 8.595 -0.375 RESID 96 (K): HA 4.079 4.079 4.815 -0.736 RESID 96 (K): C 176.053 176.053 174.866 1.187 RESID 96 (K): CA 62.497 62.497 55.257 7.240 RESID 96 (K): CB 32.776 32.776 34.541 -1.765 RESID 97 (K): N 126.170 126.170 119.838 6.332 RESID 97 (K): HA 4.300 4.300 4.548 -0.248 RESID 97 (K): C 176.665 176.665 175.538 1.127 RESID 97 (K): CA 56.730 56.730 55.197 1.533 RESID 97 (K): CB 33.020 33.020 34.370 -1.350 RESID 97 (K): H 8.500 8.500 8.291 0.209 RESID 98 (E): N 122.020 122.020 121.653 0.367 RESID 98 (E): HA 4.226 4.226 4.368 -0.142 RESID 98 (E): C 176.382 176.382 176.420 -0.038 RESID 98 (E): CA 56.890 56.890 56.466 0.424 RESID 98 (E): CB 30.410 30.410 28.791 1.619 RESID 98 (E): H 8.470 8.470 8.893 -0.423 RESID 99 (A): N 124.770 124.770 129.987 -5.217 RESID 99 (A): HA 4.281 4.281 4.502 -0.221 RESID 99 (A): C 177.723 177.723 176.517 1.206 RESID 99 (A): CA 52.880 52.880 51.097 1.783 RESID 99 (A): CB 19.320 19.320 18.502 0.818 RESID 99 (A): H 8.310 8.310 8.551 -0.241 RESID 100 (Q): N 119.190 119.190 121.433 -2.243 RESID 100 (Q): HA 4.266 4.266 4.269 -0.003 RESID 100 (Q): CA 56.000 56.000 55.868 0.132 RESID 100 (Q): CB 29.970 29.970 29.409 0.561 RESID 100 (Q): H 8.280 8.280 7.982 0.298 RESID 101 (Q): N 120.421 120.421 127.375 -6.954 RESID 101 (Q): HA 4.650 4.650 4.369 0.281 RESID 101 (Q): C 175.725 175.725 174.832 0.893 RESID 101 (Q): CA 56.073 56.073 55.410 0.663 RESID 101 (Q): CB 29.524 29.524 27.987 1.537 RESID 101 (Q): H 8.114 8.114 8.662 -0.548 RESID 102 (I): N 122.940 122.940 124.555 -1.615 RESID 102 (I): HA 4.119 4.119 4.420 -0.301 RESID 102 (I): C 175.916 175.916 174.921 0.995 RESID 102 (I): CA 61.260 61.260 61.097 0.163 RESID 102 (I): CB 38.790 38.790 38.970 -0.180 RESID 102 (I): H 8.240 8.240 7.822 0.418 RESID 103 (R): N 125.780 125.780 127.165 -1.385 RESID 103 (R): HA 4.369 4.369 4.688 -0.319 RESID 103 (R): C 175.752 175.752 175.668 0.084 RESID 103 (R): CA 55.940 55.940 55.741 0.199 RESID 103 (R): CB 31.340 31.340 30.733 0.607 RESID 103 (R): H 8.400 8.400 8.648 -0.248 RESID 104 (E): N 123.840 123.840 123.030 0.810 RESID 104 (E): HA 4.296 4.296 4.270 0.026 RESID 104 (E): C 175.314 175.314 176.560 -1.246 RESID 104 (E): CA 56.430 56.430 56.895 -0.465 RESID 104 (E): CB 30.560 30.560 30.349 0.211 RESID 104 (E): H 8.510 8.510 8.862 -0.352 N HA C CA CB H RESID 7 (K): 4.770 -0.345 1.398 1.982 -2.147 0.421 RESID 8 (K): 2.759 -0.399 0.040 0.339 -0.806 0.051 RESID 9 (Q): 3.195 -0.041 -0.232 -0.458 1.270 -0.161 RESID 10 (Q): 4.353 0.177 1.556 0.298 0.065 0.387 RESID 11 (Y): -4.527 0.213 0.258 0.093 -0.552 -0.232 RESID 12 (V): -5.980 -0.390 0.218 -0.183 -0.008 -0.447 RESID 13 (T): -1.710 -0.091 0.866 -0.140 0.323 -0.073 RESID 14 (I): -0.173 0.253 0.876 0.549 0.359 0.323 RESID 15 (K): -1.092 0.021 0.340 -0.300 0.692 -0.262 RESID 16 (G): -1.208 ----- -0.686 0.205 ----- 0.094 RESID 17 (T): -0.761 0.231 ----- -1.994 2.001 0.395 RESID 19 (N): ----- -0.432 -1.422 2.022 -2.448 ----- RESID 20 (G): 0.459 ----- -0.980 0.461 ----- -0.913 RESID 21 (L): 1.822 -0.128 1.229 -0.719 1.421 0.904 RESID 22 (T): -3.859 0.258 -0.497 0.134 0.717 0.027 RESID 23 (L): 4.403 -0.659 -0.241 -0.423 -1.859 0.644 RESID 24 (H): 3.503 -0.928 1.248 1.147 -3.759 0.150 RESID 25 (L): -2.040 -0.573 2.056 -0.291 -5.119 0.246 RESID 26 (D): 0.925 -0.809 1.994 3.120 1.916 0.297 RESID 27 (D): 2.581 -0.239 2.295 0.940 -3.027 0.485 RESID 28 (A): -1.749 -0.216 0.658 1.381 -0.570 0.160 RESID 29 (C): -2.245 0.609 0.149 -4.530 1.865 -1.288 RESID 30 (S): 4.235 -0.053 ----- -0.341 0.213 1.662 RESID 31 (F): ----- -0.598 1.150 5.723 -2.404 ----- RESID 32 (D): -9.847 -0.443 2.797 5.129 1.119 0.262 RESID 33 (E): -0.052 0.220 2.117 -0.251 0.437 -0.179 RESID 34 (L): 3.038 -0.669 -0.169 2.945 1.164 -0.418 RESID 35 (L): -3.761 -0.558 1.402 0.268 -1.382 0.311 RESID 36 (D): -0.258 0.051 0.581 -0.005 1.198 -0.798 RESID 37 (G): -1.297 ----- 0.070 0.084 ----- 0.525 RESID 38 (L): 0.505 -0.183 -1.088 1.044 1.331 1.406 RESID 39 (Q): -1.265 -0.004 0.076 -0.012 0.005 -0.217 RESID 40 (N): -2.085 0.022 -0.552 0.283 0.532 -0.396 RESID 41 (M): 0.144 0.150 -1.034 0.337 0.526 0.127 RESID 42 (L): -1.876 0.293 -2.383 -2.324 0.394 -0.335 RESID 43 (S): -0.363 0.312 -0.982 -1.879 0.628 -0.180 RESID 44 (I): 2.113 0.104 -0.414 -0.744 -0.039 0.232 RESID 45 (E): -1.317 0.065 -0.105 3.497 -1.280 0.077 RESID 46 (Q): -0.331 -0.345 2.483 1.080 -1.192 0.367 RESID 47 (Y): -2.207 -0.226 0.901 1.988 0.447 -0.218 RESID 48 (T): -8.547 0.373 2.144 -0.513 1.958 0.129 RESID 49 (D): -4.305 0.171 0.026 -1.928 -1.073 0.137 RESID 50 (G): 4.896 ----- -0.105 0.676 ----- 1.173 RESID 51 (K): -2.156 -0.317 0.023 0.159 -2.916 -0.205 RESID 52 (G): -1.778 ----- 1.513 0.124 ----- 0.187 RESID 53 (Q): -1.153 0.208 -0.326 -0.896 0.660 -0.483 RESID 54 (K): -6.830 0.057 1.283 0.249 1.055 -0.381 RESID 55 (I): -3.956 -0.537 -0.628 -0.172 2.399 0.360 RESID 56 (S): -0.622 -0.703 0.659 1.207 0.639 0.205 RESID 57 (V): -4.378 0.787 -0.045 -1.088 2.475 0.434 RESID 58 (H): 1.917 0.025 -0.947 0.361 2.193 0.109 RESID 59 (V): 3.920 -0.067 -0.811 1.563 2.237 0.215 RESID 60 (K): 1.090 0.570 -0.175 -1.576 1.497 0.918 RESID 61 (L): 0.551 -0.160 0.734 -2.160 1.575 0.465 RESID 62 (G): 7.845 ----- 1.147 1.887 ----- 0.933 RESID 63 (N): 4.780 0.112 -1.885 -0.391 0.371 1.589 RESID 64 (R): 0.622 0.019 -2.815 -0.457 3.474 -0.297 RESID 65 (F): 9.442 0.330 2.000 -1.532 2.823 0.857 RESID 66 (L): 1.618 -0.180 -0.657 -1.420 0.118 0.105 RESID 67 (Y): -3.573 0.162 1.191 -0.062 2.465 -1.039 RESID 68 (K): 0.581 0.191 0.358 0.497 -0.097 1.348 RESID 69 (E): -1.319 0.058 0.207 0.548 -0.104 0.800 RESID 70 (Q): -0.250 -0.061 -0.540 -0.731 0.801 -0.883 RESID 71 (E): 2.716 -0.498 0.536 2.056 0.849 0.357 RESID 72 (E): -1.779 0.066 0.105 -0.107 0.016 -0.151 RESID 73 (Q): 1.301 0.065 1.000 0.874 1.037 -0.240 RESID 74 (L): 3.941 -0.497 -0.772 1.443 1.335 1.017 RESID 75 (T): -3.107 -0.268 0.021 -0.534 0.349 0.414 RESID 76 (E): 0.628 0.036 0.562 -0.203 0.451 0.059 RESID 77 (L): 1.501 -0.121 0.435 0.399 0.832 0.216 RESID 78 (I): 1.623 -0.325 -1.399 1.894 0.448 0.434 RESID 79 (A): -5.527 0.194 -0.901 -1.470 0.914 -0.118 RESID 80 (S): -0.860 -0.023 -0.250 0.134 -0.428 -0.331 RESID 81 (K): 5.326 -0.135 1.186 -1.372 -2.299 -0.061 RESID 82 (K): -0.481 0.258 0.989 2.488 1.799 0.128 RESID 83 (D): -3.801 0.147 -2.051 0.130 -0.703 0.484 RESID 84 (L): -1.052 1.033 -0.978 0.457 1.965 -0.165 RESID 85 (F): -2.708 0.191 -1.643 -1.336 4.542 0.024 RESID 86 (V): 1.245 -0.870 -0.648 2.748 -1.659 1.008 RESID 87 (H): 2.193 -0.460 1.796 2.231 0.253 0.180 RESID 88 (S): -12.643 -0.845 -0.864 0.113 -0.014 -1.204 RESID 89 (I): -2.932 -0.276 1.376 0.824 -1.136 -0.803 RESID 90 (D): -0.233 -0.266 -0.817 1.132 1.697 0.290 RESID 91 (S): 3.050 0.093 -1.328 0.381 1.343 0.118 RESID 92 (E): 2.882 0.062 0.159 -0.468 0.626 0.331 RESID 93 (V): 1.308 -0.042 ----- -0.816 0.446 -0.375 RESID 96 (K): ----- -0.736 1.187 7.240 -1.765 ----- RESID 97 (K): 6.332 -0.248 1.127 1.533 -1.350 0.209 RESID 98 (E): 0.367 -0.142 -0.038 0.424 1.619 -0.423 RESID 99 (A): -5.217 -0.221 1.206 1.783 0.818 -0.241 RESID 100 (Q): -2.243 -0.003 ----- 0.132 0.561 0.298 RESID 101 (Q): -6.954 0.281 0.893 0.663 1.537 -0.548 RESID 102 (I): -1.615 -0.301 0.995 0.163 -0.180 0.418 RESID 103 (R): -1.385 -0.319 0.084 0.199 0.607 -0.248 RESID 104 (E): 0.810 0.026 -1.246 -0.465 0.211 -0.352 DATA CS_STAT_INFO N RMS: 3.637 ppm Count: 92 Average Difference: 0.327 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 100 Average Difference: 0.067 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 92 Average Difference: -0.207 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.691 ppm Count: 96 Average Difference: -0.367 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 90 Average Difference: -0.330 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 92 Average Difference: -0.118 +/- 0.564 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.475 -0.154 RESID 6 (T): C 174.339 174.339 174.188 0.151 RESID 6 (T): CA 62.139 62.139 61.178 0.961 RESID 6 (T): CB 69.788 69.788 69.654 0.134 RESID 7 (K): N 124.350 124.350 119.743 4.607 RESID 7 (K): HA 4.265 4.265 4.204 0.061 RESID 7 (K): C 176.341 176.341 175.784 0.557 RESID 7 (K): CA 56.980 56.980 56.430 0.550 RESID 7 (K): CB 33.110 33.110 32.729 0.381 RESID 7 (K): H 8.320 8.320 8.234 0.086 RESID 8 (K): N 123.170 123.170 119.746 3.424 RESID 8 (K): HA 4.253 4.253 4.471 -0.218 RESID 8 (K): C 176.083 176.083 175.570 0.513 RESID 8 (K): CA 56.450 56.450 55.192 1.258 RESID 8 (K): CB 33.480 33.480 35.060 -1.580 RESID 8 (K): H 8.340 8.340 8.326 0.014 RESID 9 (Q): N 123.010 123.010 119.097 3.913 RESID 9 (Q): HA 4.289 4.289 4.496 -0.207 RESID 9 (Q): C 174.914 174.914 175.779 -0.865 RESID 9 (Q): CA 56.520 56.520 56.985 -0.465 RESID 9 (Q): CB 30.790 30.790 29.361 1.429 RESID 9 (Q): H 8.440 8.440 8.662 -0.222 RESID 10 (Q): N 121.180 121.180 119.892 1.288 RESID 10 (Q): HA 4.769 4.769 4.378 0.391 RESID 10 (Q): C 175.865 175.865 175.164 0.701 RESID 10 (Q): CA 55.580 55.580 55.439 0.141 RESID 10 (Q): CB 29.630 29.630 29.765 -0.135 RESID 10 (Q): H 8.170 8.170 8.090 0.080 RESID 11 (Y): N 120.110 120.110 120.861 -0.751 RESID 11 (Y): HA 4.769 4.769 4.818 -0.049 RESID 11 (Y): C 174.319 174.319 172.872 1.447 RESID 11 (Y): CA 58.490 58.490 56.583 1.907 RESID 11 (Y): CB 39.350 39.350 39.609 -0.259 RESID 11 (Y): H 8.470 8.470 8.356 0.114 RESID 12 (V): N 117.030 117.030 120.979 -3.949 RESID 12 (V): HA 4.793 4.793 5.139 -0.346 RESID 12 (V): C 174.636 174.636 174.401 0.235 RESID 12 (V): CA 60.730 60.730 60.306 0.424 RESID 12 (V): CB 34.790 34.790 35.493 -0.703 RESID 12 (V): H 7.590 7.590 8.451 -0.862 RESID 13 (T): N 121.770 121.770 122.944 -1.174 RESID 13 (T): HA 4.615 4.615 4.787 -0.172 RESID 13 (T): C 173.030 173.030 172.274 0.756 RESID 13 (T): CA 61.540 61.540 61.561 -0.021 RESID 13 (T): CB 71.050 71.050 70.595 0.455 RESID 13 (T): H 8.620 8.620 8.883 -0.263 RESID 14 (I): N 126.190 126.190 127.050 -0.860 RESID 14 (I): HA 4.781 4.781 4.579 0.202 RESID 14 (I): C 175.112 175.112 174.304 0.808 RESID 14 (I): CA 61.120 61.120 60.596 0.524 RESID 14 (I): CB 40.340 40.340 40.782 -0.442 RESID 14 (I): H 8.890 8.890 8.602 0.288 RESID 15 (K): N 127.020 127.020 127.904 -0.884 RESID 15 (K): HA 4.734 4.734 4.740 -0.006 RESID 15 (K): C 175.409 175.409 175.536 -0.127 RESID 15 (K): CA 54.740 54.740 55.207 -0.467 RESID 15 (K): CB 35.430 35.430 35.135 0.295 RESID 15 (K): H 8.850 8.850 9.017 -0.167 RESID 16 (G): N 112.120 112.120 113.025 -0.905 RESID 16 (G): C 172.566 172.566 173.542 -0.976 RESID 16 (G): CA 45.560 45.560 44.973 0.587 RESID 16 (G): H 8.870 8.870 8.792 0.078 RESID 17 (T): N 114.520 114.520 113.961 0.559 RESID 17 (T): HA 4.753 4.753 4.528 0.225 RESID 17 (T): CA 60.360 60.360 61.200 -0.840 RESID 17 (T): CB 72.040 72.040 70.374 1.666 RESID 17 (T): H 8.380 8.380 7.644 0.736 RESID 19 (N): HA 4.778 4.778 5.089 -0.311 RESID 19 (N): C 174.616 174.616 174.695 -0.079 RESID 19 (N): CA 53.700 53.700 52.597 1.103 RESID 19 (N): CB 39.018 39.018 40.111 -1.093 RESID 20 (G): N 108.600 108.600 108.511 0.089 RESID 20 (G): C 172.297 172.297 172.960 -0.663 RESID 20 (G): CA 46.310 46.310 45.539 0.771 RESID 20 (G): H 7.590 7.590 8.477 -0.887 RESID 21 (L): N 123.210 123.210 121.809 1.401 RESID 21 (L): HA 5.015 5.015 5.042 -0.027 RESID 21 (L): C 176.202 176.202 174.163 2.039 RESID 21 (L): CA 54.090 54.090 55.203 -1.113 RESID 21 (L): CB 45.940 45.940 44.668 1.272 RESID 21 (L): H 8.760 8.760 8.212 0.548 RESID 22 (T): N 120.430 120.430 123.052 -2.622 RESID 22 (T): HA 5.191 5.191 4.732 0.459 RESID 22 (T): C 172.852 172.852 173.236 -0.384 RESID 22 (T): CA 61.850 61.850 61.266 0.584 RESID 22 (T): CB 69.800 69.800 69.063 0.737 RESID 22 (T): H 9.150 9.150 9.020 0.130 RESID 23 (L): N 127.110 127.110 124.039 3.071 RESID 23 (L): HA 4.910 4.910 5.531 -0.621 RESID 23 (L): C 174.200 174.200 174.296 -0.096 RESID 23 (L): CA 52.770 52.770 52.911 -0.141 RESID 23 (L): CB 44.220 44.220 45.590 -1.370 RESID 23 (L): H 8.870 8.870 7.845 1.025 RESID 24 (H): N 124.600 124.600 120.558 4.042 RESID 24 (H): HA 4.875 4.875 5.653 -0.778 RESID 24 (H): C 174.033 174.033 173.042 0.991 RESID 24 (H): CA 56.000 56.000 54.995 1.005 RESID 24 (H): CB 30.400 30.400 34.206 -3.806 RESID 24 (H): H 9.160 9.160 9.197 -0.037 RESID 25 (L): N 125.950 125.950 126.830 -0.880 RESID 25 (L): HA 4.382 4.382 4.851 -0.469 RESID 25 (L): C 175.806 175.806 174.080 1.726 RESID 25 (L): CA 53.250 53.250 53.946 -0.696 RESID 25 (L): CB 41.030 41.030 46.253 -5.223 RESID 25 (L): H 8.420 8.420 7.845 0.575 RESID 26 (D): N 126.170 126.170 126.473 -0.303 RESID 26 (D): HA 4.344 4.344 5.145 -0.801 RESID 26 (D): C 176.302 176.302 174.335 1.967 RESID 26 (D): CA 56.480 56.480 53.538 2.942 RESID 26 (D): CB 43.880 43.880 42.062 1.817 RESID 26 (D): H 8.630 8.630 8.122 0.508 RESID 27 (D): N 122.430 122.430 121.172 1.258 RESID 27 (D): HA 4.540 4.540 4.789 -0.249 RESID 27 (D): C 176.381 176.381 173.628 2.753 RESID 27 (D): CA 54.060 54.060 53.773 0.287 RESID 27 (D): CB 40.820 40.820 45.095 -4.275 RESID 27 (D): H 8.150 8.150 7.575 0.575 RESID 28 (A): N 123.520 123.520 124.177 -0.657 RESID 28 (A): HA 4.600 4.600 4.788 -0.188 RESID 28 (A): C 178.324 178.324 177.427 0.897 RESID 28 (A): CA 52.860 52.860 50.681 2.179 RESID 28 (A): CB 20.790 20.790 21.318 -0.528 RESID 28 (A): H 8.480 8.480 8.431 0.049 RESID 29 (C): N 115.580 115.580 116.282 -0.702 RESID 29 (C): HA 4.680 4.680 4.229 0.451 RESID 29 (C): C 174.696 174.696 173.521 1.175 RESID 29 (C): CA 56.060 56.060 59.816 -3.756 RESID 29 (C): CB 29.050 29.050 25.599 3.451 RESID 29 (C): H 7.510 7.510 8.697 -1.187 RESID 30 (S): N 119.090 119.090 114.388 4.702 RESID 30 (S): HA 4.500 4.500 4.718 -0.218 RESID 30 (S): CA 58.370 58.370 56.974 1.396 RESID 30 (S): CB 64.170 64.170 65.552 -1.382 RESID 30 (S): H 9.170 9.170 7.732 1.438 RESID 31 (F): HA 4.041 4.041 4.560 -0.519 RESID 31 (F): C 176.440 176.440 175.451 0.989 RESID 31 (F): CA 62.491 62.491 57.354 5.137 RESID 31 (F): CB 39.018 39.018 39.336 -0.318 RESID 32 (D): N 116.020 116.020 127.532 -11.512 RESID 32 (D): HA 4.139 4.139 4.799 -0.660 RESID 32 (D): C 178.978 178.978 176.593 2.385 RESID 32 (D): CA 57.670 57.670 53.033 4.637 RESID 32 (D): CB 40.290 40.290 40.406 -0.116 RESID 32 (D): H 8.370 8.370 8.670 -0.300 RESID 33 (E): N 120.170 120.170 122.752 -2.582 RESID 33 (E): HA 4.149 4.149 4.445 -0.296 RESID 33 (E): C 179.256 179.256 178.125 1.131 RESID 33 (E): CA 58.810 58.810 58.218 0.592 RESID 33 (E): CB 29.510 29.510 29.717 -0.207 RESID 33 (E): H 7.560 7.560 8.239 -0.679 RESID 34 (L): N 121.930 121.930 119.938 1.992 RESID 34 (L): HA 3.755 3.755 4.233 -0.478 RESID 34 (L): C 178.205 178.205 178.865 -0.660 RESID 34 (L): CA 57.910 57.910 56.874 1.036 RESID 34 (L): CB 41.980 41.980 41.919 0.061 RESID 34 (L): H 7.730 7.730 7.719 0.011 RESID 35 (L): N 118.190 118.190 121.501 -3.311 RESID 35 (L): HA 3.575 3.575 4.022 -0.447 RESID 35 (L): C 179.295 179.295 177.952 1.343 RESID 35 (L): CA 57.990 57.990 58.378 -0.388 RESID 35 (L): CB 40.900 40.900 41.998 -1.098 RESID 35 (L): H 7.880 7.880 8.153 -0.273 RESID 36 (D): N 118.760 118.760 118.534 0.226 RESID 36 (D): HA 4.308 4.308 4.357 -0.049 RESID 36 (D): C 178.819 178.819 178.242 0.577 RESID 36 (D): CA 57.570 57.570 57.192 0.378 RESID 36 (D): CB 41.500 41.500 40.327 1.173 RESID 36 (D): H 7.580 7.580 7.942 -0.362 RESID 37 (G): N 107.520 107.520 108.955 -1.435 RESID 37 (G): C 176.678 176.678 176.544 0.134 RESID 37 (G): CA 47.340 47.340 47.163 0.177 RESID 37 (G): H 8.210 8.210 7.799 0.411 RESID 38 (L): N 123.680 123.680 122.476 1.204 RESID 38 (L): HA 4.007 4.007 4.096 -0.089 RESID 38 (L): C 177.769 177.769 178.503 -0.734 RESID 38 (L): CA 57.970 57.970 57.888 0.083 RESID 38 (L): CB 42.250 42.250 41.608 0.642 RESID 38 (L): H 8.800 8.800 7.707 1.093 RESID 39 (Q): N 118.840 118.840 120.141 -1.301 RESID 39 (Q): HA 3.887 3.887 3.823 0.064 RESID 39 (Q): C 178.443 178.443 178.265 0.178 RESID 39 (Q): CA 59.450 59.450 59.580 -0.130 RESID 39 (Q): CB 28.400 28.400 28.260 0.140 RESID 39 (Q): H 8.460 8.460 8.496 -0.036 RESID 40 (N): N 116.110 116.110 118.324 -2.214 RESID 40 (N): HA 4.488 4.488 4.462 0.026 RESID 40 (N): C 177.491 177.491 177.889 -0.398 RESID 40 (N): CA 56.330 56.330 55.997 0.333 RESID 40 (N): CB 39.230 39.230 38.615 0.615 RESID 40 (N): H 7.810 7.810 8.006 -0.196 RESID 41 (M): N 119.840 119.840 120.721 -0.881 RESID 41 (M): HA 4.344 4.344 4.143 0.201 RESID 41 (M): C 177.551 177.551 178.106 -0.555 RESID 41 (M): CA 58.140 58.140 59.300 -1.160 RESID 41 (M): CB 32.600 32.600 32.860 -0.260 RESID 41 (M): H 8.060 8.060 7.712 0.348 RESID 42 (L): N 116.680 116.680 118.817 -2.137 RESID 42 (L): HA 4.236 4.236 3.926 0.310 RESID 42 (L): C 177.055 177.055 179.179 -2.124 RESID 42 (L): CA 55.850 55.850 58.133 -2.283 RESID 42 (L): CB 41.490 41.490 41.486 0.004 RESID 42 (L): H 8.280 8.280 8.710 -0.430 RESID 43 (S): N 113.420 113.420 113.945 -0.525 RESID 43 (S): HA 4.452 4.452 4.126 0.326 RESID 43 (S): C 174.755 174.755 175.672 -0.917 RESID 43 (S): CA 59.340 59.340 61.564 -2.224 RESID 43 (S): CB 63.580 63.580 62.938 0.643 RESID 43 (S): H 7.650 7.650 7.994 -0.344 RESID 44 (I): N 120.390 120.390 118.893 1.497 RESID 44 (I): HA 4.188 4.188 4.131 0.057 RESID 44 (I): C 176.440 176.440 177.041 -0.601 RESID 44 (I): CA 61.500 61.500 61.847 -0.347 RESID 44 (I): CB 38.640 38.640 37.956 0.684 RESID 44 (I): H 7.590 7.590 7.307 0.283 RESID 45 (E): N 118.850 118.850 119.468 -0.618 RESID 45 (E): HA 4.272 4.272 4.180 0.092 RESID 45 (E): C 176.698 176.698 177.029 -0.331 RESID 45 (E): CA 61.950 61.950 58.523 3.427 RESID 45 (E): CB 29.840 29.840 31.112 -1.272 RESID 45 (E): H 8.200 8.200 7.972 0.228 RESID 46 (Q): N 118.260 118.260 117.122 1.138 RESID 46 (Q): HA 4.212 4.212 4.436 -0.224 RESID 46 (Q): C 176.361 176.361 173.666 2.695 RESID 46 (Q): CA 56.770 56.770 56.217 0.553 RESID 46 (Q): CB 28.920 28.920 30.541 -1.621 RESID 46 (Q): H 8.270 8.270 8.100 0.170 RESID 47 (Y): N 117.690 117.690 119.156 -1.466 RESID 47 (Y): HA 4.701 4.701 5.126 -0.425 RESID 47 (Y): C 175.588 175.588 174.445 1.143 RESID 47 (Y): CA 58.290 58.290 56.085 2.205 RESID 47 (Y): CB 39.250 39.250 38.615 0.635 RESID 47 (Y): H 7.980 7.980 8.106 -0.126 RESID 48 (T): N 108.930 108.930 117.427 -8.497 RESID 48 (T): HA 4.464 4.464 4.133 0.331 RESID 48 (T): C 176.381 176.381 174.357 2.024 RESID 48 (T): CA 61.150 61.150 61.410 -0.260 RESID 48 (T): CB 70.190 70.190 68.601 1.589 RESID 48 (T): H 7.570 7.570 7.395 0.175 RESID 49 (D): N 121.350 121.350 126.099 -4.749 RESID 49 (D): HA 4.752 4.752 4.436 0.316 RESID 49 (D): C 177.015 177.015 176.789 0.226 RESID 49 (D): CA 53.710 53.710 56.037 -2.327 RESID 49 (D): CB 41.200 41.200 42.256 -1.056 RESID 49 (D): H 8.100 8.100 8.063 0.037 RESID 50 (G): N 112.360 112.360 106.524 5.836 RESID 50 (G): C 175.449 175.449 175.474 -0.025 RESID 50 (G): CA 46.000 46.000 45.801 0.199 RESID 50 (G): H 9.080 9.080 7.804 1.276 RESID 51 (K): N 119.510 119.510 120.724 -1.214 RESID 51 (K): HA 4.200 4.200 4.562 -0.362 RESID 51 (K): C 177.214 177.214 176.173 1.041 RESID 51 (K): CA 56.540 56.540 55.998 0.542 RESID 51 (K): CB 31.420 31.420 34.489 -3.069 RESID 51 (K): H 8.590 8.590 8.933 -0.343 RESID 52 (G): N 108.180 108.180 108.988 -0.808 RESID 52 (G): C 174.279 174.279 172.881 1.398 RESID 52 (G): CA 45.450 45.450 45.511 -0.061 RESID 52 (G): H 8.670 8.670 8.059 0.611 RESID 53 (Q): N 120.010 120.010 119.602 0.408 RESID 53 (Q): HA 4.440 4.440 4.251 0.189 RESID 53 (Q): C 175.001 175.001 174.604 0.397 RESID 53 (Q): CA 54.580 54.580 55.134 -0.554 RESID 53 (Q): CB 30.330 30.330 29.351 0.979 RESID 53 (Q): H 7.860 7.860 7.920 -0.060 RESID 54 (K): N 120.420 120.420 125.332 -4.912 RESID 54 (K): HA 4.704 4.704 4.773 -0.069 RESID 54 (K): C 176.753 176.753 175.314 1.439 RESID 54 (K): CA 55.830 55.830 55.243 0.587 RESID 54 (K): CB 33.850 33.850 34.398 -0.548 RESID 54 (K): H 8.250 8.250 9.048 -0.798 RESID 55 (I): N 125.360 125.360 129.762 -4.402 RESID 55 (I): HA 4.169 4.169 4.807 -0.638 RESID 55 (I): C 174.405 174.405 174.763 -0.358 RESID 55 (I): CA 60.350 60.350 60.422 -0.072 RESID 55 (I): CB 39.690 39.690 37.745 1.945 RESID 55 (I): H 9.050 9.050 8.961 0.089 RESID 56 (S): N 121.850 121.850 121.957 -0.107 RESID 56 (S): HA 4.480 4.480 5.189 -0.709 RESID 56 (S): C 174.105 174.105 174.005 0.100 RESID 56 (S): CA 57.410 57.410 56.271 1.139 RESID 56 (S): CB 64.080 64.080 63.421 0.659 RESID 56 (S): H 8.330 8.330 8.254 0.076 RESID 57 (V): N 123.190 123.190 127.285 -4.095 RESID 57 (V): HA 4.861 4.861 3.980 0.881 RESID 57 (V): C 174.869 174.869 174.686 0.183 RESID 57 (V): CA 61.130 61.130 62.328 -1.198 RESID 57 (V): CB 33.600 33.600 30.971 2.629 RESID 57 (V): H 8.680 8.680 8.450 0.230 RESID 58 (H): N 129.590 129.590 127.301 2.289 RESID 58 (H): HA 5.076 5.076 4.881 0.195 RESID 58 (H): C 174.351 174.351 174.792 -0.441 RESID 58 (H): CA 54.420 54.420 53.897 0.523 RESID 58 (H): CB 31.720 31.720 29.332 2.388 RESID 58 (H): H 9.050 9.050 8.180 0.870 RESID 59 (V): N 125.260 125.260 120.778 4.482 RESID 59 (V): HA 4.408 4.408 4.225 0.183 RESID 59 (V): C 174.460 174.460 175.431 -0.971 RESID 59 (V): CA 62.370 62.370 61.202 1.168 RESID 59 (V): CB 32.760 32.760 30.700 2.060 RESID 59 (V): H 8.800 8.800 8.261 0.539 RESID 60 (K): N 128.520 128.520 127.874 0.646 RESID 60 (K): HA 4.909 4.909 4.391 0.518 RESID 60 (K): C 175.825 175.825 175.796 0.029 RESID 60 (K): CA 54.450 54.450 54.355 0.095 RESID 60 (K): CB 32.490 32.490 29.916 2.574 RESID 60 (K): H 9.040 9.040 7.828 1.212 RESID 61 (L): N 121.430 121.430 120.716 0.714 RESID 61 (L): HA 4.527 4.527 4.536 -0.009 RESID 61 (L): C 178.910 178.910 178.272 0.638 RESID 61 (L): CA 54.410 54.410 56.453 -2.043 RESID 61 (L): CB 44.330 44.330 42.858 1.472 RESID 61 (L): H 8.700 8.700 7.732 0.968 RESID 62 (G): N 110.520 110.520 102.915 7.605 RESID 62 (G): C 175.350 175.350 174.257 1.093 RESID 62 (G): CA 46.710 46.710 44.756 1.954 RESID 62 (G): H 9.060 9.060 7.987 1.073 RESID 63 (N): N 127.090 127.090 121.241 5.849 RESID 63 (N): HA 4.778 4.778 4.660 0.118 RESID 63 (N): C 174.214 174.214 175.776 -1.562 RESID 63 (N): CA 52.910 52.910 53.133 -0.223 RESID 63 (N): CB 38.100 38.100 37.983 0.117 RESID 63 (N): H 10.390 10.390 8.644 1.746 RESID 64 (R): N 121.850 121.850 120.609 1.241 RESID 64 (R): HA 4.265 4.265 4.207 0.058 RESID 64 (R): C 174.214 174.214 176.368 -2.154 RESID 64 (R): CA 56.330 56.330 56.777 -0.447 RESID 64 (R): CB 33.860 33.860 30.383 3.477 RESID 64 (R): H 7.520 7.520 7.718 -0.198 RESID 65 (F): N 127.760 127.760 118.930 8.830 RESID 65 (F): HA 4.503 4.503 4.098 0.405 RESID 65 (F): C 176.508 176.508 174.146 2.362 RESID 65 (F): CA 56.760 56.760 58.237 -1.477 RESID 65 (F): CB 40.430 40.430 37.800 2.630 RESID 65 (F): H 8.580 8.580 7.551 1.029 RESID 66 (L): N 125.260 125.260 124.431 0.829 RESID 66 (L): HA 4.288 4.288 4.337 -0.049 RESID 66 (L): C 176.508 176.508 176.573 -0.065 RESID 66 (L): CA 53.080 53.080 54.109 -1.029 RESID 66 (L): CB 43.170 43.170 43.466 -0.296 RESID 66 (L): H 8.040 8.040 7.828 0.212 RESID 67 (Y): N 120.480 120.480 124.385 -3.905 RESID 67 (Y): HA 4.515 4.515 4.370 0.145 RESID 67 (Y): C 177.791 177.791 176.139 1.652 RESID 67 (Y): CA 58.120 58.120 57.694 0.426 RESID 67 (Y): CB 39.320 39.320 36.245 3.075 RESID 67 (Y): H 7.880 7.880 8.779 -0.899 RESID 68 (K): N 125.020 125.020 121.517 3.503 RESID 68 (K): HA 4.034 4.034 3.972 0.062 RESID 68 (K): C 178.364 178.364 177.740 0.624 RESID 68 (K): CA 60.130 60.130 59.046 1.084 RESID 68 (K): CB 32.150 32.150 32.117 0.033 RESID 68 (K): H 9.120 9.120 7.828 1.292 RESID 69 (E): N 116.430 116.430 118.906 -2.476 RESID 69 (E): HA 4.133 4.133 4.033 0.100 RESID 69 (E): C 179.538 179.538 178.761 0.777 RESID 69 (E): CA 60.030 60.030 59.082 0.948 RESID 69 (E): CB 28.560 28.560 28.891 -0.331 RESID 69 (E): H 9.460 9.460 8.528 0.932 RESID 70 (Q): N 117.670 117.670 117.829 -0.159 RESID 70 (Q): HA 4.120 4.120 4.132 -0.012 RESID 70 (Q): C 177.955 177.955 178.310 -0.355 RESID 70 (Q): CA 57.950 57.950 58.706 -0.756 RESID 70 (Q): CB 29.290 29.290 28.555 0.735 RESID 70 (Q): H 7.000 7.000 8.096 -1.096 RESID 71 (E): N 120.850 120.850 118.667 2.183 RESID 71 (E): HA 3.668 3.668 4.128 -0.460 RESID 71 (E): C 179.429 179.429 178.712 0.717 RESID 71 (E): CA 60.620 60.620 58.977 1.643 RESID 71 (E): CB 29.660 29.660 29.382 0.278 RESID 71 (E): H 8.080 8.080 7.599 0.481 RESID 72 (E): N 119.670 119.670 121.328 -1.658 RESID 72 (E): HA 4.038 4.038 3.914 0.124 RESID 72 (E): C 178.446 178.446 178.656 -0.210 RESID 72 (E): CA 59.690 59.690 59.729 -0.039 RESID 72 (E): CB 29.350 29.350 29.649 -0.299 RESID 72 (E): H 8.390 8.390 8.683 -0.293 RESID 73 (Q): N 119.030 119.030 116.614 2.416 RESID 73 (Q): HA 4.110 4.110 4.092 0.018 RESID 73 (Q): C 179.320 179.320 177.585 1.735 RESID 73 (Q): CA 59.470 59.470 58.454 1.016 RESID 73 (Q): CB 29.480 29.480 28.560 0.920 RESID 73 (Q): H 7.730 7.730 8.155 -0.425 RESID 74 (L): N 119.760 119.760 114.092 5.668 RESID 74 (L): HA 3.918 3.918 4.612 -0.694 RESID 74 (L): C 177.818 177.818 178.615 -0.797 RESID 74 (L): CA 58.720 58.720 56.635 2.086 RESID 74 (L): CB 42.890 42.890 42.225 0.665 RESID 74 (L): H 8.290 8.290 7.371 0.919 RESID 75 (T): N 113.520 113.520 116.944 -3.424 RESID 75 (T): HA 3.680 3.680 4.050 -0.370 RESID 75 (T): C 176.480 176.480 176.081 0.399 RESID 75 (T): CA 66.990 66.990 66.935 0.055 RESID 75 (T): CB 68.640 68.640 68.163 0.477 RESID 75 (T): H 8.450 8.450 8.310 0.140 RESID 76 (E): N 121.340 121.340 121.881 -0.541 RESID 76 (E): HA 4.014 4.014 3.959 0.055 RESID 76 (E): C 178.965 178.965 178.131 0.834 RESID 76 (E): CA 59.190 59.190 60.085 -0.895 RESID 76 (E): CB 29.590 29.590 29.280 0.310 RESID 76 (E): H 8.330 8.330 8.325 0.005 RESID 77 (L): N 120.170 120.170 119.035 1.135 RESID 77 (L): HA 3.955 3.955 4.119 -0.164 RESID 77 (L): C 180.057 180.057 178.838 1.219 RESID 77 (L): CA 58.510 58.510 58.096 0.413 RESID 77 (L): CB 42.716 42.716 41.900 0.816 RESID 77 (L): H 7.560 7.560 7.493 0.067 RESID 78 (I): N 119.930 119.930 117.638 2.292 RESID 78 (I): HA 3.429 3.429 3.933 -0.504 RESID 78 (I): C 176.043 176.043 177.672 -1.629 RESID 78 (I): CA 65.740 65.740 62.861 2.880 RESID 78 (I): CB 37.960 37.960 38.214 -0.254 RESID 78 (I): H 7.740 7.740 7.597 0.143 RESID 79 (A): N 116.940 116.940 124.174 -7.234 RESID 79 (A): HA 4.229 4.229 3.946 0.283 RESID 79 (A): C 178.719 178.719 179.037 -0.318 RESID 79 (A): CA 53.390 53.390 55.464 -2.074 RESID 79 (A): CB 18.500 18.500 17.960 0.540 RESID 79 (A): H 8.210 8.210 8.716 -0.506 RESID 80 (S): N 113.260 113.260 112.311 0.949 RESID 80 (S): HA 4.253 4.253 4.296 -0.043 RESID 80 (S): C 174.869 174.869 174.733 0.136 RESID 80 (S): CA 60.550 60.550 60.373 0.177 RESID 80 (S): CB 63.130 63.130 63.469 -0.339 RESID 80 (S): H 7.600 7.600 7.707 -0.107 RESID 81 (K): N 123.510 123.510 117.472 6.038 RESID 81 (K): HA 4.527 4.527 4.573 -0.046 RESID 81 (K): C 176.289 176.289 174.907 1.382 RESID 81 (K): CA 54.000 54.000 55.259 -1.259 RESID 81 (K): CB 30.440 30.440 32.632 -2.192 RESID 81 (K): H 7.690 7.690 7.749 -0.059 RESID 82 (K): N 120.760 120.760 122.175 -1.415 RESID 82 (K): HA 4.539 4.539 4.142 0.397 RESID 82 (K): C 176.835 176.835 175.635 1.200 RESID 82 (K): CA 59.090 59.090 57.083 2.007 RESID 82 (K): CB 32.330 32.330 30.764 1.566 RESID 82 (K): H 8.190 8.190 7.712 0.478 RESID 83 (D): N 117.280 117.280 123.860 -6.580 RESID 83 (D): HA 4.659 4.659 4.506 0.153 RESID 83 (D): C 174.460 174.460 175.860 -1.400 RESID 83 (D): CA 55.390 55.390 55.637 -0.247 RESID 83 (D): CB 40.680 40.680 41.495 -0.815 RESID 83 (D): H 8.670 8.670 8.339 0.331 RESID 84 (L): N 117.780 117.780 118.909 -1.129 RESID 84 (L): HA 5.100 5.100 4.239 0.861 RESID 84 (L): C 176.753 176.753 176.939 -0.186 RESID 84 (L): CA 54.560 54.560 54.067 0.493 RESID 84 (L): CB 43.690 43.690 42.185 1.505 RESID 84 (L): H 7.640 7.640 7.482 0.158 RESID 85 (F): N 117.610 117.610 120.599 -2.989 RESID 85 (F): HA 4.754 4.754 4.400 0.354 RESID 85 (F): C 173.204 173.204 174.763 -1.559 RESID 85 (F): CA 56.400 56.400 57.891 -1.491 RESID 85 (F): CB 42.000 42.000 37.431 4.569 RESID 85 (F): H 8.280 8.280 8.295 -0.015 RESID 86 (V): N 123.600 123.600 122.808 0.792 RESID 86 (V): HA 3.882 3.882 4.730 -0.848 RESID 86 (V): C 174.651 174.651 174.895 -0.244 RESID 86 (V): CA 63.640 63.640 60.643 2.997 RESID 86 (V): CB 31.440 31.440 33.002 -1.562 RESID 86 (V): H 8.880 8.880 7.667 1.213 RESID 87 (H): N 130.690 130.690 128.364 2.326 RESID 87 (H): HA 4.420 4.420 4.921 -0.501 RESID 87 (H): C 175.497 175.497 173.739 1.758 RESID 87 (H): CA 58.090 58.090 55.296 2.794 RESID 87 (H): CB 32.870 32.870 32.992 -0.122 RESID 87 (H): H 9.320 9.320 8.990 0.330 RESID 88 (S): N 109.280 109.280 120.279 -10.999 RESID 88 (S): HA 4.503 4.503 5.420 -0.917 RESID 88 (S): C 172.248 172.248 173.067 -0.819 RESID 88 (S): CA 57.560 57.560 57.303 0.257 RESID 88 (S): CB 64.890 64.890 65.483 -0.593 RESID 88 (S): H 7.370 7.370 8.683 -1.313 RESID 89 (I): N 122.260 122.260 124.021 -1.761 RESID 89 (I): HA 4.265 4.265 4.479 -0.214 RESID 89 (I): C 174.569 174.569 172.943 1.626 RESID 89 (I): CA 61.110 61.110 60.561 0.549 RESID 89 (I): CB 39.960 39.960 41.109 -1.149 RESID 89 (I): H 8.400 8.400 9.129 -0.729 RESID 90 (D): N 126.690 126.690 125.543 1.147 RESID 90 (D): HA 5.064 5.064 5.524 -0.460 RESID 90 (D): C 174.469 174.469 175.167 -0.698 RESID 90 (D): CA 53.600 53.600 52.150 1.450 RESID 90 (D): CB 44.230 44.230 43.399 0.831 RESID 90 (D): H 8.800 8.800 8.455 0.345 RESID 91 (S): N 116.760 116.760 113.710 3.050 RESID 91 (S): HA 4.781 4.781 4.802 -0.021 RESID 91 (S): C 173.164 173.164 173.576 -0.412 RESID 91 (S): CA 57.430 57.430 57.268 0.162 RESID 91 (S): CB 65.250 65.250 63.169 2.081 RESID 91 (S): H 8.500 8.500 8.391 0.109 RESID 92 (E): N 123.420 123.420 120.524 2.896 RESID 92 (E): HA 4.355 4.355 4.224 0.131 RESID 92 (E): C 176.419 176.419 175.557 0.862 RESID 92 (E): CA 56.250 56.250 56.109 0.141 RESID 92 (E): CB 30.730 30.730 30.431 0.299 RESID 92 (E): H 8.620 8.620 8.038 0.582 RESID 93 (V): N 122.090 122.090 119.775 2.315 RESID 93 (V): HA 4.105 4.105 4.262 -0.157 RESID 93 (V): CA 62.240 62.240 61.146 1.094 RESID 93 (V): CB 32.860 32.860 33.381 -0.521 RESID 93 (V): H 8.220 8.220 8.505 -0.285 RESID 96 (K): HA 4.079 4.079 4.437 -0.358 RESID 96 (K): C 176.053 176.053 176.191 -0.138 RESID 96 (K): CA 62.497 62.497 56.472 6.025 RESID 96 (K): CB 32.776 32.776 31.568 1.208 RESID 97 (K): N 126.170 126.170 125.427 0.743 RESID 97 (K): HA 4.300 4.300 4.355 -0.055 RESID 97 (K): C 176.665 176.665 175.258 1.407 RESID 97 (K): CA 56.730 56.730 56.231 0.499 RESID 97 (K): CB 33.020 33.020 35.387 -2.367 RESID 97 (K): H 8.500 8.500 8.311 0.189 RESID 98 (E): N 122.020 122.020 124.018 -1.998 RESID 98 (E): HA 4.226 4.226 4.386 -0.160 RESID 98 (E): C 176.382 176.382 176.087 0.295 RESID 98 (E): CA 56.890 56.890 56.155 0.735 RESID 98 (E): CB 30.410 30.410 29.413 0.997 RESID 98 (E): H 8.470 8.470 8.769 -0.299 RESID 99 (A): N 124.770 124.770 129.904 -5.134 RESID 99 (A): HA 4.281 4.281 4.388 -0.107 RESID 99 (A): C 177.723 177.723 176.606 1.117 RESID 99 (A): CA 52.880 52.880 51.495 1.385 RESID 99 (A): CB 19.320 19.320 18.163 1.157 RESID 99 (A): H 8.310 8.310 8.671 -0.361 RESID 100 (Q): N 119.190 119.190 120.925 -1.735 RESID 100 (Q): HA 4.266 4.266 4.244 0.022 RESID 100 (Q): CA 56.000 56.000 55.638 0.362 RESID 100 (Q): CB 29.970 29.970 29.613 0.357 RESID 100 (Q): H 8.280 8.280 7.823 0.457 RESID 101 (Q): N 120.421 120.421 127.180 -6.759 RESID 101 (Q): HA 4.650 4.650 4.368 0.282 RESID 101 (Q): C 175.725 175.725 174.961 0.764 RESID 101 (Q): CA 56.073 56.073 55.547 0.526 RESID 101 (Q): CB 29.524 29.524 28.076 1.448 RESID 101 (Q): H 8.114 8.114 8.644 -0.530 RESID 102 (I): N 122.940 122.940 124.669 -1.729 RESID 102 (I): HA 4.119 4.119 4.413 -0.294 RESID 102 (I): C 175.916 175.916 174.729 1.187 RESID 102 (I): CA 61.260 61.260 61.179 0.081 RESID 102 (I): CB 38.790 38.790 39.664 -0.874 RESID 102 (I): H 8.240 8.240 7.842 0.398 RESID 103 (R): N 125.780 125.780 126.976 -1.196 RESID 103 (R): HA 4.369 4.369 4.582 -0.213 RESID 103 (R): C 175.752 175.752 175.967 -0.215 RESID 103 (R): CA 55.940 55.940 56.065 -0.125 RESID 103 (R): CB 31.340 31.340 31.588 -0.248 RESID 103 (R): H 8.400 8.400 8.559 -0.159 RESID 104 (E): N 123.840 123.840 122.849 0.991 RESID 104 (E): HA 4.296 4.296 4.270 0.026 RESID 104 (E): C 175.314 175.314 176.446 -1.132 RESID 104 (E): CA 56.430 56.430 57.198 -0.768 RESID 104 (E): CB 30.560 30.560 30.180 0.380 RESID 104 (E): H 8.510 8.510 8.800 -0.290 N HA C CA CB H RESID 7 (K): 4.607 0.061 0.557 0.550 0.381 0.086 RESID 8 (K): 3.424 -0.218 0.513 1.258 -1.580 0.014 RESID 9 (Q): 3.913 -0.207 -0.865 -0.465 1.429 -0.222 RESID 10 (Q): 1.288 0.391 0.701 0.141 -0.135 0.080 RESID 11 (Y): -0.751 -0.049 1.447 1.907 -0.259 0.114 RESID 12 (V): -3.949 -0.346 0.235 0.424 -0.703 -0.862 RESID 13 (T): -1.174 -0.172 0.756 -0.021 0.455 -0.263 RESID 14 (I): -0.860 0.202 0.808 0.524 -0.442 0.288 RESID 15 (K): -0.884 -0.006 -0.127 -0.467 0.295 -0.167 RESID 16 (G): -0.905 ----- -0.976 0.587 ----- 0.078 RESID 17 (T): 0.559 0.225 ----- -0.840 1.666 0.736 RESID 19 (N): ----- -0.311 -0.079 1.103 -1.093 ----- RESID 20 (G): 0.089 ----- -0.663 0.771 ----- -0.887 RESID 21 (L): 1.401 -0.027 2.039 -1.113 1.272 0.548 RESID 22 (T): -2.622 0.459 -0.384 0.584 0.737 0.130 RESID 23 (L): 3.071 -0.621 -0.096 -0.141 -1.370 1.025 RESID 24 (H): 4.042 -0.778 0.991 1.005 -3.806 -0.037 RESID 25 (L): -0.880 -0.469 1.726 -0.696 -5.223 0.575 RESID 26 (D): -0.303 -0.801 1.967 2.942 1.817 0.508 RESID 27 (D): 1.258 -0.249 2.753 0.287 -4.275 0.575 RESID 28 (A): -0.657 -0.188 0.897 2.179 -0.528 0.049 RESID 29 (C): -0.702 0.451 1.175 -3.756 3.451 -1.187 RESID 30 (S): 4.702 -0.218 ----- 1.396 -1.382 1.438 RESID 31 (F): ----- -0.519 0.989 5.137 -0.318 ----- RESID 32 (D): -11.512 -0.660 2.385 4.637 -0.116 -0.300 RESID 33 (E): -2.582 -0.296 1.131 0.592 -0.207 -0.679 RESID 34 (L): 1.992 -0.478 -0.660 1.036 0.061 0.011 RESID 35 (L): -3.311 -0.447 1.343 -0.388 -1.098 -0.273 RESID 36 (D): 0.226 -0.049 0.577 0.378 1.173 -0.362 RESID 37 (G): -1.435 ----- 0.134 0.177 ----- 0.411 RESID 38 (L): 1.204 -0.089 -0.734 0.083 0.642 1.093 RESID 39 (Q): -1.301 0.064 0.178 -0.130 0.140 -0.036 RESID 40 (N): -2.214 0.026 -0.398 0.333 0.615 -0.196 RESID 41 (M): -0.881 0.201 -0.555 -1.160 -0.260 0.348 RESID 42 (L): -2.137 0.310 -2.124 -2.283 0.004 -0.430 RESID 43 (S): -0.525 0.326 -0.917 -2.224 0.643 -0.344 RESID 44 (I): 1.497 0.057 -0.601 -0.347 0.684 0.283 RESID 45 (E): -0.618 0.092 -0.331 3.427 -1.272 0.228 RESID 46 (Q): 1.138 -0.224 2.695 0.553 -1.621 0.170 RESID 47 (Y): -1.466 -0.425 1.143 2.205 0.635 -0.126 RESID 48 (T): -8.497 0.331 2.024 -0.260 1.589 0.175 RESID 49 (D): -4.749 0.316 0.226 -2.327 -1.056 0.037 RESID 50 (G): 5.836 ----- -0.025 0.199 ----- 1.276 RESID 51 (K): -1.214 -0.362 1.041 0.542 -3.069 -0.343 RESID 52 (G): -0.808 ----- 1.398 -0.061 ----- 0.611 RESID 53 (Q): 0.408 0.189 0.397 -0.554 0.979 -0.060 RESID 54 (K): -4.912 -0.069 1.439 0.587 -0.548 -0.798 RESID 55 (I): -4.402 -0.638 -0.358 -0.072 1.945 0.089 RESID 56 (S): -0.107 -0.709 0.100 1.139 0.659 0.076 RESID 57 (V): -4.095 0.881 0.183 -1.198 2.629 0.230 RESID 58 (H): 2.289 0.195 -0.441 0.523 2.388 0.870 RESID 59 (V): 4.482 0.183 -0.971 1.168 2.060 0.539 RESID 60 (K): 0.646 0.518 0.029 0.095 2.574 1.212 RESID 61 (L): 0.714 -0.009 0.638 -2.043 1.472 0.968 RESID 62 (G): 7.605 ----- 1.093 1.954 ----- 1.073 RESID 63 (N): 5.849 0.118 -1.562 -0.223 0.117 1.746 RESID 64 (R): 1.241 0.058 -2.154 -0.447 3.477 -0.198 RESID 65 (F): 8.830 0.405 2.362 -1.477 2.630 1.029 RESID 66 (L): 0.829 -0.049 -0.065 -1.029 -0.296 0.212 RESID 67 (Y): -3.905 0.145 1.652 0.426 3.075 -0.899 RESID 68 (K): 3.503 0.062 0.624 1.084 0.033 1.292 RESID 69 (E): -2.476 0.100 0.777 0.948 -0.331 0.932 RESID 70 (Q): -0.159 -0.012 -0.355 -0.756 0.735 -1.096 RESID 71 (E): 2.183 -0.460 0.717 1.643 0.278 0.481 RESID 72 (E): -1.658 0.124 -0.210 -0.039 -0.299 -0.293 RESID 73 (Q): 2.416 0.018 1.735 1.016 0.920 -0.425 RESID 74 (L): 5.668 -0.694 -0.797 2.086 0.665 0.919 RESID 75 (T): -3.424 -0.370 0.399 0.055 0.477 0.140 RESID 76 (E): -0.541 0.055 0.834 -0.895 0.310 0.005 RESID 77 (L): 1.135 -0.164 1.219 0.413 0.816 0.067 RESID 78 (I): 2.292 -0.504 -1.629 2.880 -0.254 0.143 RESID 79 (A): -7.234 0.283 -0.318 -2.074 0.540 -0.506 RESID 80 (S): 0.949 -0.043 0.136 0.177 -0.339 -0.107 RESID 81 (K): 6.038 -0.046 1.382 -1.259 -2.192 -0.059 RESID 82 (K): -1.415 0.397 1.200 2.007 1.566 0.478 RESID 83 (D): -6.580 0.153 -1.400 -0.247 -0.815 0.331 RESID 84 (L): -1.129 0.861 -0.186 0.493 1.505 0.158 RESID 85 (F): -2.989 0.354 -1.559 -1.491 4.569 -0.015 RESID 86 (V): 0.792 -0.848 -0.244 2.997 -1.562 1.213 RESID 87 (H): 2.326 -0.501 1.758 2.794 -0.122 0.330 RESID 88 (S): -10.999 -0.917 -0.819 0.257 -0.593 -1.313 RESID 89 (I): -1.761 -0.214 1.626 0.549 -1.149 -0.729 RESID 90 (D): 1.147 -0.460 -0.698 1.450 0.831 0.345 RESID 91 (S): 3.050 -0.021 -0.412 0.162 2.081 0.109 RESID 92 (E): 2.896 0.131 0.862 0.141 0.299 0.582 RESID 93 (V): 2.315 -0.157 ----- 1.094 -0.521 -0.285 RESID 96 (K): ----- -0.358 -0.138 6.025 1.208 ----- RESID 97 (K): 0.743 -0.055 1.407 0.499 -2.367 0.189 RESID 98 (E): -1.998 -0.160 0.295 0.735 0.997 -0.299 RESID 99 (A): -5.134 -0.107 1.117 1.385 1.157 -0.361 RESID 100 (Q): -1.735 0.022 ----- 0.362 0.357 0.457 RESID 101 (Q): -6.759 0.282 0.764 0.526 1.448 -0.530 RESID 102 (I): -1.729 -0.294 1.187 0.081 -0.874 0.398 RESID 103 (R): -1.196 -0.213 -0.215 -0.125 -0.248 -0.159 RESID 104 (E): 0.991 0.026 -1.132 -0.768 0.380 -0.290 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 92 Average Difference: 0.236 +/- 3.591 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 100 Average Difference: 0.056 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 92 Average Difference: -0.356 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 96 Average Difference: -0.441 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 90 Average Difference: -0.230 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 92 Average Difference: -0.134 +/- 0.601 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.362 -0.041 RESID 6 (T): C 174.339 174.339 174.004 0.335 RESID 6 (T): CA 62.139 62.139 62.941 -0.802 RESID 6 (T): CB 69.788 69.788 69.516 0.272 RESID 7 (K): N 124.350 124.350 119.648 4.702 RESID 7 (K): HA 4.265 4.265 4.562 -0.297 RESID 7 (K): C 176.341 176.341 174.143 2.198 RESID 7 (K): CA 56.980 56.980 55.596 1.384 RESID 7 (K): CB 33.110 33.110 34.552 -1.442 RESID 7 (K): H 8.320 8.320 7.813 0.507 RESID 8 (K): N 123.170 123.170 118.607 4.563 RESID 8 (K): HA 4.253 4.253 4.587 -0.334 RESID 8 (K): C 176.083 176.083 176.128 -0.045 RESID 8 (K): CA 56.450 56.450 55.650 0.800 RESID 8 (K): CB 33.480 33.480 34.864 -1.384 RESID 8 (K): H 8.340 8.340 8.163 0.177 RESID 9 (Q): N 123.010 123.010 119.017 3.993 RESID 9 (Q): HA 4.289 4.289 4.404 -0.115 RESID 9 (Q): C 174.914 174.914 175.537 -0.623 RESID 9 (Q): CA 56.520 56.520 57.095 -0.575 RESID 9 (Q): CB 30.790 30.790 29.158 1.632 RESID 9 (Q): H 8.440 8.440 8.667 -0.227 RESID 10 (Q): N 121.180 121.180 119.007 2.173 RESID 10 (Q): HA 4.769 4.769 4.167 0.602 RESID 10 (Q): C 175.865 175.865 174.561 1.304 RESID 10 (Q): CA 55.580 55.580 54.915 0.665 RESID 10 (Q): CB 29.630 29.630 30.690 -1.060 RESID 10 (Q): H 8.170 8.170 7.774 0.396 RESID 11 (Y): N 120.110 120.110 115.425 4.685 RESID 11 (Y): HA 4.769 4.769 4.906 -0.137 RESID 11 (Y): C 174.319 174.319 173.378 0.941 RESID 11 (Y): CA 58.490 58.490 56.488 2.002 RESID 11 (Y): CB 39.350 39.350 40.281 -0.931 RESID 11 (Y): H 8.470 8.470 7.546 0.924 RESID 12 (V): N 117.030 117.030 122.177 -5.147 RESID 12 (V): HA 4.793 4.793 5.190 -0.397 RESID 12 (V): C 174.636 174.636 174.687 -0.051 RESID 12 (V): CA 60.730 60.730 60.950 -0.220 RESID 12 (V): CB 34.790 34.790 34.851 -0.061 RESID 12 (V): H 7.590 7.590 8.405 -0.815 RESID 13 (T): N 121.770 121.770 123.294 -1.524 RESID 13 (T): HA 4.615 4.615 4.792 -0.177 RESID 13 (T): C 173.030 173.030 172.710 0.320 RESID 13 (T): CA 61.540 61.540 61.204 0.336 RESID 13 (T): CB 71.050 71.050 71.102 -0.052 RESID 13 (T): H 8.620 8.620 8.786 -0.166 RESID 14 (I): N 126.190 126.190 128.659 -2.469 RESID 14 (I): HA 4.781 4.781 4.455 0.326 RESID 14 (I): C 175.112 175.112 174.781 0.331 RESID 14 (I): CA 61.120 61.120 60.785 0.335 RESID 14 (I): CB 40.340 40.340 39.199 1.141 RESID 14 (I): H 8.890 8.890 8.718 0.172 RESID 15 (K): N 127.020 127.020 128.536 -1.516 RESID 15 (K): HA 4.734 4.734 4.689 0.045 RESID 15 (K): C 175.409 175.409 175.876 -0.467 RESID 15 (K): CA 54.740 54.740 54.932 -0.192 RESID 15 (K): CB 35.430 35.430 31.886 3.544 RESID 15 (K): H 8.850 8.850 8.929 -0.079 RESID 16 (G): N 112.120 112.120 110.586 1.534 RESID 16 (G): C 172.566 172.566 173.133 -0.567 RESID 16 (G): CA 45.560 45.560 44.534 1.026 RESID 16 (G): H 8.870 8.870 7.738 1.132 RESID 17 (T): N 114.520 114.520 111.908 2.612 RESID 17 (T): HA 4.753 4.753 4.411 0.342 RESID 17 (T): CA 60.360 60.360 60.907 -0.547 RESID 17 (T): CB 72.040 72.040 69.628 2.412 RESID 17 (T): H 8.380 8.380 7.263 1.117 RESID 19 (N): HA 4.778 4.778 4.808 -0.030 RESID 19 (N): C 174.616 174.616 175.218 -0.602 RESID 19 (N): CA 53.700 53.700 52.124 1.576 RESID 19 (N): CB 39.018 39.018 39.652 -0.634 RESID 20 (G): N 108.600 108.600 108.470 0.130 RESID 20 (G): C 172.297 172.297 174.329 -2.032 RESID 20 (G): CA 46.310 46.310 46.323 -0.013 RESID 20 (G): H 7.590 7.590 8.629 -1.039 RESID 21 (L): N 123.210 123.210 121.249 1.961 RESID 21 (L): HA 5.015 5.015 4.613 0.402 RESID 21 (L): C 176.202 176.202 174.574 1.628 RESID 21 (L): CA 54.090 54.090 55.605 -1.515 RESID 21 (L): CB 45.940 45.940 43.984 1.956 RESID 21 (L): H 8.760 8.760 8.241 0.519 RESID 22 (T): N 120.430 120.430 123.331 -2.901 RESID 22 (T): HA 5.191 5.191 4.840 0.351 RESID 22 (T): C 172.852 172.852 173.686 -0.834 RESID 22 (T): CA 61.850 61.850 62.239 -0.389 RESID 22 (T): CB 69.800 69.800 68.433 1.367 RESID 22 (T): H 9.150 9.150 8.564 0.586 RESID 23 (L): N 127.110 127.110 124.095 3.015 RESID 23 (L): HA 4.910 4.910 5.689 -0.779 RESID 23 (L): C 174.200 174.200 174.805 -0.605 RESID 23 (L): CA 52.770 52.770 52.978 -0.208 RESID 23 (L): CB 44.220 44.220 45.755 -1.535 RESID 23 (L): H 8.870 8.870 8.847 0.023 RESID 24 (H): N 124.600 124.600 120.076 4.524 RESID 24 (H): HA 4.875 4.875 5.784 -0.909 RESID 24 (H): C 174.033 174.033 173.084 0.949 RESID 24 (H): CA 56.000 56.000 55.453 0.547 RESID 24 (H): CB 30.400 30.400 34.120 -3.720 RESID 24 (H): H 9.160 9.160 9.035 0.125 RESID 25 (L): N 125.950 125.950 125.561 0.389 RESID 25 (L): HA 4.382 4.382 5.165 -0.783 RESID 25 (L): C 175.806 175.806 174.106 1.700 RESID 25 (L): CA 53.250 53.250 53.594 -0.344 RESID 25 (L): CB 41.030 41.030 46.770 -5.740 RESID 25 (L): H 8.420 8.420 7.768 0.652 RESID 26 (D): N 126.170 126.170 124.796 1.374 RESID 26 (D): HA 4.344 4.344 5.007 -0.663 RESID 26 (D): C 176.302 176.302 173.917 2.385 RESID 26 (D): CA 56.480 56.480 53.559 2.921 RESID 26 (D): CB 43.880 43.880 42.028 1.852 RESID 26 (D): H 8.630 8.630 8.027 0.603 RESID 27 (D): N 122.430 122.430 121.183 1.247 RESID 27 (D): HA 4.540 4.540 4.801 -0.261 RESID 27 (D): C 176.381 176.381 173.200 3.181 RESID 27 (D): CA 54.060 54.060 53.056 1.004 RESID 27 (D): CB 40.820 40.820 44.998 -4.178 RESID 27 (D): H 8.150 8.150 7.764 0.386 RESID 28 (A): N 123.520 123.520 122.618 0.902 RESID 28 (A): HA 4.600 4.600 4.648 -0.048 RESID 28 (A): C 178.324 178.324 176.167 2.157 RESID 28 (A): CA 52.860 52.860 51.217 1.643 RESID 28 (A): CB 20.790 20.790 21.364 -0.574 RESID 28 (A): H 8.480 8.480 8.252 0.228 RESID 29 (C): N 115.580 115.580 117.419 -1.839 RESID 29 (C): HA 4.680 4.680 4.075 0.605 RESID 29 (C): C 174.696 174.696 174.095 0.601 RESID 29 (C): CA 56.060 56.060 59.882 -3.822 RESID 29 (C): CB 29.050 29.050 26.321 2.729 RESID 29 (C): H 7.510 7.510 8.908 -1.398 RESID 30 (S): N 119.090 119.090 113.446 5.644 RESID 30 (S): HA 4.500 4.500 4.658 -0.158 RESID 30 (S): CA 58.370 58.370 56.579 1.791 RESID 30 (S): CB 64.170 64.170 65.572 -1.402 RESID 30 (S): H 9.170 9.170 7.605 1.565 RESID 31 (F): HA 4.041 4.041 4.769 -0.728 RESID 31 (F): C 176.440 176.440 175.464 0.976 RESID 31 (F): CA 62.491 62.491 56.084 6.407 RESID 31 (F): CB 39.018 39.018 39.636 -0.618 RESID 32 (D): N 116.020 116.020 123.600 -7.580 RESID 32 (D): HA 4.139 4.139 4.632 -0.493 RESID 32 (D): C 178.978 178.978 176.458 2.520 RESID 32 (D): CA 57.670 57.670 53.904 3.766 RESID 32 (D): CB 40.290 40.290 40.825 -0.535 RESID 32 (D): H 8.370 8.370 8.971 -0.601 RESID 33 (E): N 120.170 120.170 119.272 0.898 RESID 33 (E): HA 4.149 4.149 4.344 -0.195 RESID 33 (E): C 179.256 179.256 178.123 1.133 RESID 33 (E): CA 58.810 58.810 58.739 0.071 RESID 33 (E): CB 29.510 29.510 29.226 0.284 RESID 33 (E): H 7.560 7.560 8.729 -1.169 RESID 34 (L): N 121.930 121.930 119.395 2.535 RESID 34 (L): HA 3.755 3.755 4.218 -0.463 RESID 34 (L): C 178.205 178.205 179.030 -0.825 RESID 34 (L): CA 57.910 57.910 57.029 0.881 RESID 34 (L): CB 41.980 41.980 40.810 1.169 RESID 34 (L): H 7.730 7.730 8.038 -0.308 RESID 35 (L): N 118.190 118.190 121.078 -2.888 RESID 35 (L): HA 3.575 3.575 4.037 -0.462 RESID 35 (L): C 179.295 179.295 178.274 1.021 RESID 35 (L): CA 57.990 57.990 58.054 -0.064 RESID 35 (L): CB 40.900 40.900 42.133 -1.233 RESID 35 (L): H 7.880 7.880 7.822 0.058 RESID 36 (D): N 118.760 118.760 119.599 -0.839 RESID 36 (D): HA 4.308 4.308 4.306 0.002 RESID 36 (D): C 178.819 178.819 178.798 0.021 RESID 36 (D): CA 57.570 57.570 57.825 -0.255 RESID 36 (D): CB 41.500 41.500 40.156 1.345 RESID 36 (D): H 7.580 7.580 8.169 -0.589 RESID 37 (G): N 107.520 107.520 108.537 -1.017 RESID 37 (G): C 176.678 176.678 176.352 0.326 RESID 37 (G): CA 47.340 47.340 47.077 0.264 RESID 37 (G): H 8.210 8.210 8.368 -0.158 RESID 38 (L): N 123.680 123.680 122.411 1.269 RESID 38 (L): HA 4.007 4.007 4.204 -0.197 RESID 38 (L): C 177.769 177.769 178.844 -1.075 RESID 38 (L): CA 57.970 57.970 56.711 1.259 RESID 38 (L): CB 42.250 42.250 40.796 1.454 RESID 38 (L): H 8.800 8.800 7.535 1.265 RESID 39 (Q): N 118.840 118.840 120.377 -1.537 RESID 39 (Q): HA 3.887 3.887 3.947 -0.060 RESID 39 (Q): C 178.443 178.443 178.311 0.132 RESID 39 (Q): CA 59.450 59.450 59.455 -0.005 RESID 39 (Q): CB 28.400 28.400 28.364 0.036 RESID 39 (Q): H 8.460 8.460 8.436 0.024 RESID 40 (N): N 116.110 116.110 119.231 -3.121 RESID 40 (N): HA 4.488 4.488 4.541 -0.053 RESID 40 (N): C 177.491 177.491 177.751 -0.260 RESID 40 (N): CA 56.330 56.330 56.128 0.202 RESID 40 (N): CB 39.230 39.230 38.683 0.547 RESID 40 (N): H 7.810 7.810 8.041 -0.231 RESID 41 (M): N 119.840 119.840 120.847 -1.007 RESID 41 (M): HA 4.344 4.344 4.161 0.183 RESID 41 (M): C 177.551 177.551 178.266 -0.715 RESID 41 (M): CA 58.140 58.140 59.308 -1.168 RESID 41 (M): CB 32.600 32.600 32.906 -0.306 RESID 41 (M): H 8.060 8.060 7.957 0.103 RESID 42 (L): N 116.680 116.680 118.217 -1.537 RESID 42 (L): HA 4.236 4.236 3.980 0.256 RESID 42 (L): C 177.055 177.055 178.875 -1.820 RESID 42 (L): CA 55.850 55.850 57.882 -2.031 RESID 42 (L): CB 41.490 41.490 41.577 -0.086 RESID 42 (L): H 8.280 8.280 8.538 -0.258 RESID 43 (S): N 113.420 113.420 114.709 -1.289 RESID 43 (S): HA 4.452 4.452 4.210 0.242 RESID 43 (S): C 174.755 174.755 175.656 -0.901 RESID 43 (S): CA 59.340 59.340 61.280 -1.940 RESID 43 (S): CB 63.580 63.580 63.213 0.367 RESID 43 (S): H 7.650 7.650 7.711 -0.061 RESID 44 (I): N 120.390 120.390 120.229 0.161 RESID 44 (I): HA 4.188 4.188 3.947 0.241 RESID 44 (I): C 176.440 176.440 177.031 -0.591 RESID 44 (I): CA 61.500 61.500 63.379 -1.879 RESID 44 (I): CB 38.640 38.640 38.224 0.416 RESID 44 (I): H 7.590 7.590 7.464 0.126 RESID 45 (E): N 118.850 118.850 119.203 -0.353 RESID 45 (E): HA 4.272 4.272 4.183 0.089 RESID 45 (E): C 176.698 176.698 176.992 -0.294 RESID 45 (E): CA 61.950 61.950 58.361 3.589 RESID 45 (E): CB 29.840 29.840 30.753 -0.913 RESID 45 (E): H 8.200 8.200 7.718 0.482 RESID 46 (Q): N 118.260 118.260 117.905 0.355 RESID 46 (Q): HA 4.212 4.212 4.574 -0.362 RESID 46 (Q): C 176.361 176.361 174.055 2.306 RESID 46 (Q): CA 56.770 56.770 55.367 1.403 RESID 46 (Q): CB 28.920 28.920 30.235 -1.315 RESID 46 (Q): H 8.270 8.270 8.321 -0.051 RESID 47 (Y): N 117.690 117.690 120.518 -2.828 RESID 47 (Y): HA 4.701 4.701 4.954 -0.253 RESID 47 (Y): C 175.588 175.588 174.001 1.587 RESID 47 (Y): CA 58.290 58.290 56.383 1.907 RESID 47 (Y): CB 39.250 39.250 38.945 0.305 RESID 47 (Y): H 7.980 7.980 8.287 -0.307 RESID 48 (T): N 108.930 108.930 116.761 -7.831 RESID 48 (T): HA 4.464 4.464 4.230 0.234 RESID 48 (T): C 176.381 176.381 173.580 2.801 RESID 48 (T): CA 61.150 61.150 61.372 -0.222 RESID 48 (T): CB 70.190 70.190 69.554 0.636 RESID 48 (T): H 7.570 7.570 7.532 0.038 RESID 49 (D): N 121.350 121.350 125.441 -4.091 RESID 49 (D): HA 4.752 4.752 4.755 -0.003 RESID 49 (D): C 177.015 177.015 176.677 0.338 RESID 49 (D): CA 53.710 53.710 52.689 1.021 RESID 49 (D): CB 41.200 41.200 43.737 -2.537 RESID 49 (D): H 8.100 8.100 8.269 -0.169 RESID 50 (G): N 112.360 112.360 110.072 2.288 RESID 50 (G): C 175.449 175.449 175.393 0.056 RESID 50 (G): CA 46.000 46.000 46.365 -0.365 RESID 50 (G): H 9.080 9.080 8.607 0.473 RESID 51 (K): N 119.510 119.510 120.148 -0.638 RESID 51 (K): HA 4.200 4.200 4.286 -0.086 RESID 51 (K): C 177.214 177.214 176.905 0.309 RESID 51 (K): CA 56.540 56.540 56.635 -0.095 RESID 51 (K): CB 31.420 31.420 33.481 -2.061 RESID 51 (K): H 8.590 8.590 8.212 0.378 RESID 52 (G): N 108.180 108.180 108.283 -0.103 RESID 52 (G): C 174.279 174.279 172.983 1.296 RESID 52 (G): CA 45.450 45.450 45.211 0.239 RESID 52 (G): H 8.670 8.670 8.639 0.031 RESID 53 (Q): N 120.010 120.010 122.492 -2.482 RESID 53 (Q): HA 4.440 4.440 4.149 0.291 RESID 53 (Q): C 175.001 175.001 175.081 -0.080 RESID 53 (Q): CA 54.580 54.580 56.016 -1.436 RESID 53 (Q): CB 30.330 30.330 28.247 2.083 RESID 53 (Q): H 7.860 7.860 8.537 -0.677 RESID 54 (K): N 120.420 120.420 127.982 -7.562 RESID 54 (K): HA 4.704 4.704 4.831 -0.127 RESID 54 (K): C 176.753 176.753 175.649 1.104 RESID 54 (K): CA 55.830 55.830 55.640 0.190 RESID 54 (K): CB 33.850 33.850 33.143 0.707 RESID 54 (K): H 8.250 8.250 8.454 -0.204 RESID 55 (I): N 125.360 125.360 130.303 -4.943 RESID 55 (I): HA 4.169 4.169 4.576 -0.407 RESID 55 (I): C 174.405 174.405 174.677 -0.272 RESID 55 (I): CA 60.350 60.350 60.666 -0.316 RESID 55 (I): CB 39.690 39.690 37.781 1.909 RESID 55 (I): H 9.050 9.050 9.010 0.040 RESID 56 (S): N 121.850 121.850 124.488 -2.638 RESID 56 (S): HA 4.480 4.480 5.212 -0.732 RESID 56 (S): C 174.105 174.105 173.625 0.480 RESID 56 (S): CA 57.410 57.410 56.721 0.689 RESID 56 (S): CB 64.080 64.080 63.533 0.547 RESID 56 (S): H 8.330 8.330 8.546 -0.216 RESID 57 (V): N 123.190 123.190 127.182 -3.992 RESID 57 (V): HA 4.861 4.861 4.320 0.541 RESID 57 (V): C 174.869 174.869 174.283 0.586 RESID 57 (V): CA 61.130 61.130 61.515 -0.385 RESID 57 (V): CB 33.600 33.600 30.298 3.302 RESID 57 (V): H 8.680 8.680 8.549 0.131 RESID 58 (H): N 129.590 129.590 127.225 2.365 RESID 58 (H): HA 5.076 5.076 5.365 -0.289 RESID 58 (H): C 174.351 174.351 174.293 0.058 RESID 58 (H): CA 54.420 54.420 54.205 0.215 RESID 58 (H): CB 31.720 31.720 31.004 0.716 RESID 58 (H): H 9.050 9.050 8.195 0.855 RESID 59 (V): N 125.260 125.260 126.762 -1.502 RESID 59 (V): HA 4.408 4.408 4.128 0.280 RESID 59 (V): C 174.460 174.460 174.316 0.144 RESID 59 (V): CA 62.370 62.370 61.626 0.744 RESID 59 (V): CB 32.760 32.760 31.132 1.628 RESID 59 (V): H 8.800 8.800 8.409 0.391 RESID 60 (K): N 128.520 128.520 128.125 0.395 RESID 60 (K): HA 4.909 4.909 4.373 0.536 RESID 60 (K): C 175.825 175.825 175.887 -0.062 RESID 60 (K): CA 54.450 54.450 55.921 -1.471 RESID 60 (K): CB 32.490 32.490 31.075 1.415 RESID 60 (K): H 9.040 9.040 7.796 1.244 RESID 61 (L): N 121.430 121.430 122.649 -1.219 RESID 61 (L): HA 4.527 4.527 5.302 -0.775 RESID 61 (L): C 178.910 178.910 178.581 0.329 RESID 61 (L): CA 54.410 54.410 55.051 -0.641 RESID 61 (L): CB 44.330 44.330 43.070 1.260 RESID 61 (L): H 8.700 8.700 7.976 0.724 RESID 62 (G): N 110.520 110.520 104.468 6.052 RESID 62 (G): C 175.350 175.350 173.628 1.722 RESID 62 (G): CA 46.710 46.710 45.586 1.124 RESID 62 (G): H 9.060 9.060 8.570 0.490 RESID 63 (N): N 127.090 127.090 119.975 7.115 RESID 63 (N): HA 4.778 4.778 4.911 -0.133 RESID 63 (N): C 174.214 174.214 176.035 -1.821 RESID 63 (N): CA 52.910 52.910 52.825 0.085 RESID 63 (N): CB 38.100 38.100 38.367 -0.267 RESID 63 (N): H 10.390 10.390 8.531 1.859 RESID 64 (R): N 121.850 121.850 121.101 0.749 RESID 64 (R): HA 4.265 4.265 4.222 0.043 RESID 64 (R): C 174.214 174.214 176.539 -2.325 RESID 64 (R): CA 56.330 56.330 57.053 -0.723 RESID 64 (R): CB 33.860 33.860 30.542 3.318 RESID 64 (R): H 7.520 7.520 8.134 -0.614 RESID 65 (F): N 127.760 127.760 118.505 9.255 RESID 65 (F): HA 4.503 4.503 4.120 0.383 RESID 65 (F): C 176.508 176.508 173.962 2.546 RESID 65 (F): CA 56.760 56.760 58.194 -1.434 RESID 65 (F): CB 40.430 40.430 37.969 2.461 RESID 65 (F): H 8.580 8.580 8.153 0.427 RESID 66 (L): N 125.260 125.260 125.745 -0.485 RESID 66 (L): HA 4.288 4.288 4.132 0.156 RESID 66 (L): C 176.508 176.508 176.258 0.250 RESID 66 (L): CA 53.080 53.080 54.092 -1.012 RESID 66 (L): CB 43.170 43.170 43.605 -0.435 RESID 66 (L): H 8.040 8.040 8.065 -0.025 RESID 67 (Y): N 120.480 120.480 124.174 -3.694 RESID 67 (Y): HA 4.515 4.515 4.369 0.146 RESID 67 (Y): C 177.791 177.791 176.569 1.222 RESID 67 (Y): CA 58.120 58.120 57.440 0.680 RESID 67 (Y): CB 39.320 39.320 36.110 3.210 RESID 67 (Y): H 7.880 7.880 8.388 -0.508 RESID 68 (K): N 125.020 125.020 124.418 0.602 RESID 68 (K): HA 4.034 4.034 3.784 0.250 RESID 68 (K): C 178.364 178.364 177.845 0.519 RESID 68 (K): CA 60.130 60.130 60.169 -0.039 RESID 68 (K): CB 32.150 32.150 32.430 -0.280 RESID 68 (K): H 9.120 9.120 7.604 1.516 RESID 69 (E): N 116.430 116.430 116.973 -0.543 RESID 69 (E): HA 4.133 4.133 4.073 0.060 RESID 69 (E): C 179.538 179.538 179.166 0.372 RESID 69 (E): CA 60.030 60.030 59.471 0.559 RESID 69 (E): CB 28.560 28.560 28.584 -0.024 RESID 69 (E): H 9.460 9.460 8.781 0.679 RESID 70 (Q): N 117.670 117.670 118.525 -0.855 RESID 70 (Q): HA 4.120 4.120 4.140 -0.020 RESID 70 (Q): C 177.955 177.955 178.475 -0.520 RESID 70 (Q): CA 57.950 57.950 58.602 -0.652 RESID 70 (Q): CB 29.290 29.290 29.040 0.250 RESID 70 (Q): H 7.000 7.000 7.907 -0.907 RESID 71 (E): N 120.850 120.850 118.849 2.001 RESID 71 (E): HA 3.668 3.668 4.091 -0.423 RESID 71 (E): C 179.429 179.429 179.361 0.068 RESID 71 (E): CA 60.620 60.620 58.399 2.221 RESID 71 (E): CB 29.660 29.660 29.034 0.626 RESID 71 (E): H 8.080 8.080 7.657 0.423 RESID 72 (E): N 119.670 119.670 120.340 -0.670 RESID 72 (E): HA 4.038 4.038 3.937 0.101 RESID 72 (E): C 178.446 178.446 178.331 0.115 RESID 72 (E): CA 59.690 59.690 59.990 -0.300 RESID 72 (E): CB 29.350 29.350 29.300 0.050 RESID 72 (E): H 8.390 8.390 8.673 -0.283 RESID 73 (Q): N 119.030 119.030 117.195 1.835 RESID 73 (Q): HA 4.110 4.110 4.084 0.026 RESID 73 (Q): C 179.320 179.320 177.168 2.152 RESID 73 (Q): CA 59.470 59.470 58.547 0.923 RESID 73 (Q): CB 29.480 29.480 28.238 1.242 RESID 73 (Q): H 7.730 7.730 8.031 -0.301 RESID 74 (L): N 119.760 119.760 113.707 6.053 RESID 74 (L): HA 3.918 3.918 4.567 -0.649 RESID 74 (L): C 177.818 177.818 178.870 -1.052 RESID 74 (L): CA 58.720 58.720 56.737 1.983 RESID 74 (L): CB 42.890 42.890 42.062 0.828 RESID 74 (L): H 8.290 8.290 7.182 1.108 RESID 75 (T): N 113.520 113.520 117.448 -3.928 RESID 75 (T): HA 3.680 3.680 3.974 -0.294 RESID 75 (T): C 176.480 176.480 176.296 0.184 RESID 75 (T): CA 66.990 66.990 67.681 -0.691 RESID 75 (T): CB 68.640 68.640 68.186 0.454 RESID 75 (T): H 8.450 8.450 8.748 -0.298 RESID 76 (E): N 121.340 121.340 120.448 0.892 RESID 76 (E): HA 4.014 4.014 4.075 -0.061 RESID 76 (E): C 178.965 178.965 178.425 0.540 RESID 76 (E): CA 59.190 59.190 58.486 0.704 RESID 76 (E): CB 29.590 29.590 28.949 0.641 RESID 76 (E): H 8.330 8.330 8.005 0.325 RESID 77 (L): N 120.170 120.170 118.844 1.326 RESID 77 (L): HA 3.955 3.955 4.136 -0.181 RESID 77 (L): C 180.057 180.057 178.989 1.068 RESID 77 (L): CA 58.510 58.510 57.853 0.657 RESID 77 (L): CB 42.716 42.716 42.324 0.392 RESID 77 (L): H 7.560 7.560 7.490 0.070 RESID 78 (I): N 119.930 119.930 119.104 0.826 RESID 78 (I): HA 3.429 3.429 3.794 -0.365 RESID 78 (I): C 176.043 176.043 177.630 -1.587 RESID 78 (I): CA 65.740 65.740 63.661 2.079 RESID 78 (I): CB 37.960 37.960 37.350 0.610 RESID 78 (I): H 7.740 7.740 7.452 0.288 RESID 79 (A): N 116.940 116.940 123.283 -6.343 RESID 79 (A): HA 4.229 4.229 3.992 0.237 RESID 79 (A): C 178.719 178.719 179.444 -0.725 RESID 79 (A): CA 53.390 53.390 55.294 -1.904 RESID 79 (A): CB 18.500 18.500 17.724 0.776 RESID 79 (A): H 8.210 8.210 8.561 -0.351 RESID 80 (S): N 113.260 113.260 113.204 0.056 RESID 80 (S): HA 4.253 4.253 4.248 0.005 RESID 80 (S): C 174.869 174.869 175.112 -0.243 RESID 80 (S): CA 60.550 60.550 60.232 0.318 RESID 80 (S): CB 63.130 63.130 63.388 -0.258 RESID 80 (S): H 7.600 7.600 8.064 -0.464 RESID 81 (K): N 123.510 123.510 117.317 6.193 RESID 81 (K): HA 4.527 4.527 4.620 -0.093 RESID 81 (K): C 176.289 176.289 175.295 0.994 RESID 81 (K): CA 54.000 54.000 55.475 -1.475 RESID 81 (K): CB 30.440 30.440 32.229 -1.789 RESID 81 (K): H 7.690 7.690 7.975 -0.285 RESID 82 (K): N 120.760 120.760 121.123 -0.363 RESID 82 (K): HA 4.539 4.539 4.257 0.282 RESID 82 (K): C 176.835 176.835 175.741 1.094 RESID 82 (K): CA 59.090 59.090 56.840 2.250 RESID 82 (K): CB 32.330 32.330 30.601 1.729 RESID 82 (K): H 8.190 8.190 7.705 0.485 RESID 83 (D): N 117.280 117.280 120.322 -3.042 RESID 83 (D): HA 4.659 4.659 4.492 0.167 RESID 83 (D): C 174.460 174.460 176.367 -1.907 RESID 83 (D): CA 55.390 55.390 55.293 0.097 RESID 83 (D): CB 40.680 40.680 41.428 -0.748 RESID 83 (D): H 8.670 8.670 8.155 0.515 RESID 84 (L): N 117.780 117.780 119.080 -1.300 RESID 84 (L): HA 5.100 5.100 4.050 1.050 RESID 84 (L): C 176.753 176.753 178.134 -1.381 RESID 84 (L): CA 54.560 54.560 54.082 0.478 RESID 84 (L): CB 43.690 43.690 41.835 1.855 RESID 84 (L): H 7.640 7.640 7.430 0.210 RESID 85 (F): N 117.610 117.610 119.967 -2.357 RESID 85 (F): HA 4.754 4.754 4.610 0.144 RESID 85 (F): C 173.204 173.204 174.559 -1.355 RESID 85 (F): CA 56.400 56.400 57.034 -0.634 RESID 85 (F): CB 42.000 42.000 36.893 5.107 RESID 85 (F): H 8.280 8.280 7.993 0.287 RESID 86 (V): N 123.600 123.600 121.897 1.703 RESID 86 (V): HA 3.882 3.882 4.943 -1.061 RESID 86 (V): C 174.651 174.651 175.547 -0.896 RESID 86 (V): CA 63.640 63.640 60.872 2.768 RESID 86 (V): CB 31.440 31.440 33.235 -1.795 RESID 86 (V): H 8.880 8.880 7.898 0.982 RESID 87 (H): N 130.690 130.690 128.382 2.308 RESID 87 (H): HA 4.420 4.420 4.883 -0.463 RESID 87 (H): C 175.497 175.497 173.722 1.775 RESID 87 (H): CA 58.090 58.090 55.638 2.452 RESID 87 (H): CB 32.870 32.870 32.188 0.682 RESID 87 (H): H 9.320 9.320 9.292 0.028 RESID 88 (S): N 109.280 109.280 121.682 -12.402 RESID 88 (S): HA 4.503 4.503 5.390 -0.887 RESID 88 (S): C 172.248 172.248 173.212 -0.964 RESID 88 (S): CA 57.560 57.560 57.679 -0.119 RESID 88 (S): CB 64.890 64.890 64.702 0.188 RESID 88 (S): H 7.370 7.370 8.653 -1.283 RESID 89 (I): N 122.260 122.260 125.308 -3.048 RESID 89 (I): HA 4.265 4.265 4.409 -0.144 RESID 89 (I): C 174.569 174.569 173.492 1.077 RESID 89 (I): CA 61.110 61.110 60.454 0.656 RESID 89 (I): CB 39.960 39.960 41.114 -1.154 RESID 89 (I): H 8.400 8.400 8.892 -0.492 RESID 90 (D): N 126.690 126.690 126.476 0.214 RESID 90 (D): HA 5.064 5.064 5.439 -0.375 RESID 90 (D): C 174.469 174.469 175.321 -0.852 RESID 90 (D): CA 53.600 53.600 52.319 1.281 RESID 90 (D): CB 44.230 44.230 43.479 0.751 RESID 90 (D): H 8.800 8.800 8.194 0.606 RESID 91 (S): N 116.760 116.760 115.580 1.180 RESID 91 (S): HA 4.781 4.781 4.828 -0.047 RESID 91 (S): C 173.164 173.164 173.367 -0.203 RESID 91 (S): CA 57.430 57.430 57.457 -0.027 RESID 91 (S): CB 65.250 65.250 63.203 2.047 RESID 91 (S): H 8.500 8.500 8.157 0.343 RESID 92 (E): N 123.420 123.420 124.186 -0.766 RESID 92 (E): HA 4.355 4.355 4.664 -0.309 RESID 92 (E): C 176.419 176.419 175.228 1.191 RESID 92 (E): CA 56.250 56.250 54.479 1.771 RESID 92 (E): CB 30.730 30.730 31.467 -0.737 RESID 92 (E): H 8.620 8.620 8.004 0.616 RESID 93 (V): N 122.090 122.090 119.822 2.268 RESID 93 (V): HA 4.105 4.105 4.380 -0.275 RESID 93 (V): CA 62.240 62.240 60.256 1.984 RESID 93 (V): CB 32.860 32.860 34.045 -1.185 RESID 93 (V): H 8.220 8.220 8.294 -0.074 RESID 96 (K): HA 4.079 4.079 4.659 -0.580 RESID 96 (K): C 176.053 176.053 174.573 1.480 RESID 96 (K): CA 62.497 62.497 55.344 7.153 RESID 96 (K): CB 32.776 32.776 33.925 -1.149 RESID 97 (K): N 126.170 126.170 119.334 6.836 RESID 97 (K): HA 4.300 4.300 4.585 -0.285 RESID 97 (K): C 176.665 176.665 176.117 0.548 RESID 97 (K): CA 56.730 56.730 55.337 1.393 RESID 97 (K): CB 33.020 33.020 34.511 -1.492 RESID 97 (K): H 8.500 8.500 8.298 0.202 RESID 98 (E): N 122.020 122.020 120.887 1.133 RESID 98 (E): HA 4.226 4.226 4.344 -0.118 RESID 98 (E): C 176.382 176.382 175.707 0.675 RESID 98 (E): CA 56.890 56.890 56.084 0.806 RESID 98 (E): CB 30.410 30.410 27.752 2.659 RESID 98 (E): H 8.470 8.470 8.806 -0.336 RESID 99 (A): N 124.770 124.770 123.986 0.784 RESID 99 (A): HA 4.281 4.281 4.428 -0.147 RESID 99 (A): C 177.723 177.723 176.541 1.182 RESID 99 (A): CA 52.880 52.880 51.339 1.541 RESID 99 (A): CB 19.320 19.320 18.022 1.298 RESID 99 (A): H 8.310 8.310 7.657 0.653 RESID 100 (Q): N 119.190 119.190 119.919 -0.729 RESID 100 (Q): HA 4.266 4.266 4.269 -0.003 RESID 100 (Q): CA 56.000 56.000 55.231 0.769 RESID 100 (Q): CB 29.970 29.970 29.444 0.526 RESID 100 (Q): H 8.280 8.280 7.651 0.629 RESID 101 (Q): N 120.421 120.421 126.711 -6.290 RESID 101 (Q): HA 4.650 4.650 4.305 0.345 RESID 101 (Q): C 175.725 175.725 175.420 0.305 RESID 101 (Q): CA 56.073 56.073 56.478 -0.405 RESID 101 (Q): CB 29.524 29.524 28.383 1.141 RESID 101 (Q): H 8.114 8.114 8.692 -0.578 RESID 102 (I): N 122.940 122.940 125.381 -2.441 RESID 102 (I): HA 4.119 4.119 4.431 -0.312 RESID 102 (I): C 175.916 175.916 174.050 1.866 RESID 102 (I): CA 61.260 61.260 60.901 0.359 RESID 102 (I): CB 38.790 38.790 40.573 -1.783 RESID 102 (I): H 8.240 8.240 7.824 0.416 RESID 103 (R): N 125.780 125.780 127.725 -1.945 RESID 103 (R): HA 4.369 4.369 4.508 -0.139 RESID 103 (R): C 175.752 175.752 174.702 1.050 RESID 103 (R): CA 55.940 55.940 55.948 -0.008 RESID 103 (R): CB 31.340 31.340 31.456 -0.115 RESID 103 (R): H 8.400 8.400 8.637 -0.237 RESID 104 (E): N 123.840 123.840 126.046 -2.206 RESID 104 (E): HA 4.296 4.296 4.471 -0.175 RESID 104 (E): C 175.314 175.314 176.293 -0.979 RESID 104 (E): CA 56.430 56.430 56.505 -0.075 RESID 104 (E): CB 30.560 30.560 29.365 1.195 RESID 104 (E): H 8.510 8.510 8.763 -0.253 N HA C CA CB H RESID 7 (K): 4.702 -0.297 2.198 1.384 -1.442 0.507 RESID 8 (K): 4.563 -0.334 -0.045 0.800 -1.384 0.177 RESID 9 (Q): 3.993 -0.115 -0.623 -0.575 1.632 -0.227 RESID 10 (Q): 2.173 0.602 1.304 0.665 -1.060 0.396 RESID 11 (Y): 4.685 -0.137 0.941 2.002 -0.931 0.924 RESID 12 (V): -5.147 -0.397 -0.051 -0.220 -0.061 -0.815 RESID 13 (T): -1.524 -0.177 0.320 0.336 -0.052 -0.166 RESID 14 (I): -2.469 0.326 0.331 0.335 1.141 0.172 RESID 15 (K): -1.516 0.045 -0.467 -0.192 3.544 -0.079 RESID 16 (G): 1.534 ----- -0.567 1.026 ----- 1.132 RESID 17 (T): 2.612 0.342 ----- -0.547 2.412 1.117 RESID 19 (N): ----- -0.030 -0.602 1.576 -0.634 ----- RESID 20 (G): 0.130 ----- -2.032 -0.013 ----- -1.039 RESID 21 (L): 1.961 0.402 1.628 -1.515 1.956 0.519 RESID 22 (T): -2.901 0.351 -0.834 -0.389 1.367 0.586 RESID 23 (L): 3.015 -0.779 -0.605 -0.208 -1.535 0.023 RESID 24 (H): 4.524 -0.909 0.949 0.547 -3.720 0.125 RESID 25 (L): 0.389 -0.783 1.700 -0.344 -5.740 0.652 RESID 26 (D): 1.374 -0.663 2.385 2.921 1.852 0.603 RESID 27 (D): 1.247 -0.261 3.181 1.004 -4.178 0.386 RESID 28 (A): 0.902 -0.048 2.157 1.643 -0.574 0.228 RESID 29 (C): -1.839 0.605 0.601 -3.822 2.729 -1.398 RESID 30 (S): 5.644 -0.158 ----- 1.791 -1.402 1.565 RESID 31 (F): ----- -0.728 0.976 6.407 -0.618 ----- RESID 32 (D): -7.580 -0.493 2.520 3.766 -0.535 -0.601 RESID 33 (E): 0.898 -0.195 1.133 0.071 0.284 -1.169 RESID 34 (L): 2.535 -0.463 -0.825 0.881 1.169 -0.308 RESID 35 (L): -2.888 -0.462 1.021 -0.064 -1.233 0.058 RESID 36 (D): -0.839 0.002 0.021 -0.255 1.345 -0.589 RESID 37 (G): -1.017 ----- 0.326 0.264 ----- -0.158 RESID 38 (L): 1.269 -0.197 -1.075 1.259 1.454 1.265 RESID 39 (Q): -1.537 -0.060 0.132 -0.005 0.036 0.024 RESID 40 (N): -3.121 -0.053 -0.260 0.202 0.547 -0.231 RESID 41 (M): -1.007 0.183 -0.715 -1.168 -0.306 0.103 RESID 42 (L): -1.537 0.256 -1.820 -2.031 -0.086 -0.258 RESID 43 (S): -1.289 0.242 -0.901 -1.940 0.367 -0.061 RESID 44 (I): 0.161 0.241 -0.591 -1.879 0.416 0.126 RESID 45 (E): -0.353 0.089 -0.294 3.589 -0.913 0.482 RESID 46 (Q): 0.355 -0.362 2.306 1.403 -1.315 -0.051 RESID 47 (Y): -2.828 -0.253 1.587 1.907 0.305 -0.307 RESID 48 (T): -7.831 0.234 2.801 -0.222 0.636 0.038 RESID 49 (D): -4.091 -0.003 0.338 1.021 -2.537 -0.169 RESID 50 (G): 2.288 ----- 0.056 -0.365 ----- 0.473 RESID 51 (K): -0.638 -0.086 0.309 -0.095 -2.061 0.378 RESID 52 (G): -0.103 ----- 1.296 0.239 ----- 0.031 RESID 53 (Q): -2.482 0.291 -0.080 -1.436 2.083 -0.677 RESID 54 (K): -7.562 -0.127 1.104 0.190 0.707 -0.204 RESID 55 (I): -4.943 -0.407 -0.272 -0.316 1.909 0.040 RESID 56 (S): -2.638 -0.732 0.480 0.689 0.547 -0.216 RESID 57 (V): -3.992 0.541 0.586 -0.385 3.302 0.131 RESID 58 (H): 2.365 -0.289 0.058 0.215 0.716 0.855 RESID 59 (V): -1.502 0.280 0.144 0.744 1.628 0.391 RESID 60 (K): 0.395 0.536 -0.062 -1.471 1.415 1.244 RESID 61 (L): -1.219 -0.775 0.329 -0.641 1.260 0.724 RESID 62 (G): 6.052 ----- 1.722 1.124 ----- 0.490 RESID 63 (N): 7.115 -0.133 -1.821 0.085 -0.267 1.859 RESID 64 (R): 0.749 0.043 -2.325 -0.723 3.318 -0.614 RESID 65 (F): 9.255 0.383 2.546 -1.434 2.461 0.427 RESID 66 (L): -0.485 0.156 0.250 -1.012 -0.435 -0.025 RESID 67 (Y): -3.694 0.146 1.222 0.680 3.210 -0.508 RESID 68 (K): 0.602 0.250 0.519 -0.039 -0.280 1.516 RESID 69 (E): -0.543 0.060 0.372 0.559 -0.024 0.679 RESID 70 (Q): -0.855 -0.020 -0.520 -0.652 0.250 -0.907 RESID 71 (E): 2.001 -0.423 0.068 2.221 0.626 0.423 RESID 72 (E): -0.670 0.101 0.115 -0.300 0.050 -0.283 RESID 73 (Q): 1.835 0.026 2.152 0.923 1.242 -0.301 RESID 74 (L): 6.053 -0.649 -1.052 1.983 0.828 1.108 RESID 75 (T): -3.928 -0.294 0.184 -0.691 0.454 -0.298 RESID 76 (E): 0.892 -0.061 0.540 0.704 0.641 0.325 RESID 77 (L): 1.326 -0.181 1.068 0.657 0.392 0.070 RESID 78 (I): 0.826 -0.365 -1.587 2.079 0.610 0.288 RESID 79 (A): -6.343 0.237 -0.725 -1.904 0.776 -0.351 RESID 80 (S): 0.056 0.005 -0.243 0.318 -0.258 -0.464 RESID 81 (K): 6.193 -0.093 0.994 -1.475 -1.789 -0.285 RESID 82 (K): -0.363 0.282 1.094 2.250 1.729 0.485 RESID 83 (D): -3.042 0.167 -1.907 0.097 -0.748 0.515 RESID 84 (L): -1.300 1.050 -1.381 0.478 1.855 0.210 RESID 85 (F): -2.357 0.144 -1.355 -0.634 5.107 0.287 RESID 86 (V): 1.703 -1.061 -0.896 2.768 -1.795 0.982 RESID 87 (H): 2.308 -0.463 1.775 2.452 0.682 0.028 RESID 88 (S): -12.402 -0.887 -0.964 -0.119 0.188 -1.283 RESID 89 (I): -3.048 -0.144 1.077 0.656 -1.154 -0.492 RESID 90 (D): 0.214 -0.375 -0.852 1.281 0.751 0.606 RESID 91 (S): 1.180 -0.047 -0.203 -0.027 2.047 0.343 RESID 92 (E): -0.766 -0.309 1.191 1.771 -0.737 0.616 RESID 93 (V): 2.268 -0.275 ----- 1.984 -1.185 -0.074 RESID 96 (K): ----- -0.580 1.480 7.153 -1.149 ----- RESID 97 (K): 6.836 -0.285 0.548 1.393 -1.492 0.202 RESID 98 (E): 1.133 -0.118 0.675 0.806 2.659 -0.336 RESID 99 (A): 0.784 -0.147 1.182 1.541 1.298 0.653 RESID 100 (Q): -0.729 -0.003 ----- 0.769 0.526 0.629 RESID 101 (Q): -6.290 0.345 0.305 -0.405 1.141 -0.578 RESID 102 (I): -2.441 -0.312 1.866 0.359 -1.783 0.416 RESID 103 (R): -1.945 -0.139 1.050 -0.008 -0.115 -0.237 RESID 104 (E): -2.206 -0.175 -0.979 -0.075 1.195 -0.253 DATA CS_STAT_INFO N RMS: 3.532 ppm Count: 92 Average Difference: 0.182 +/- 3.547 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 100 Average Difference: 0.079 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 92 Average Difference: -0.326 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 96 Average Difference: -0.475 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 1.704 ppm Count: 90 Average Difference: -0.284 +/- 1.690 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 92 Average Difference: -0.137 +/- 0.616 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.613 -0.292 RESID 6 (T): C 174.339 174.339 174.160 0.179 RESID 6 (T): CA 62.139 62.139 60.847 1.292 RESID 6 (T): CB 69.788 69.788 69.878 -0.090 RESID 7 (K): N 124.350 124.350 120.243 4.107 RESID 7 (K): HA 4.265 4.265 4.464 -0.199 RESID 7 (K): C 176.341 176.341 175.575 0.766 RESID 7 (K): CA 56.980 56.980 55.895 1.085 RESID 7 (K): CB 33.110 33.110 33.162 -0.052 RESID 7 (K): H 8.320 8.320 8.281 0.039 RESID 8 (K): N 123.170 123.170 119.756 3.414 RESID 8 (K): HA 4.253 4.253 4.440 -0.187 RESID 8 (K): C 176.083 176.083 175.452 0.631 RESID 8 (K): CA 56.450 56.450 55.287 1.163 RESID 8 (K): CB 33.480 33.480 34.673 -1.194 RESID 8 (K): H 8.340 8.340 8.323 0.017 RESID 9 (Q): N 123.010 123.010 118.978 4.032 RESID 9 (Q): HA 4.289 4.289 4.546 -0.257 RESID 9 (Q): C 174.914 174.914 175.469 -0.555 RESID 9 (Q): CA 56.520 56.520 57.407 -0.888 RESID 9 (Q): CB 30.790 30.790 29.661 1.129 RESID 9 (Q): H 8.440 8.440 8.618 -0.178 RESID 10 (Q): N 121.180 121.180 121.161 0.019 RESID 10 (Q): HA 4.769 4.769 4.510 0.259 RESID 10 (Q): C 175.865 175.865 174.658 1.207 RESID 10 (Q): CA 55.580 55.580 55.394 0.186 RESID 10 (Q): CB 29.630 29.630 29.438 0.192 RESID 10 (Q): H 8.170 8.170 8.275 -0.105 RESID 11 (Y): N 120.110 120.110 121.370 -1.260 RESID 11 (Y): HA 4.769 4.769 4.672 0.097 RESID 11 (Y): C 174.319 174.319 172.596 1.723 RESID 11 (Y): CA 58.490 58.490 56.249 2.241 RESID 11 (Y): CB 39.350 39.350 39.336 0.014 RESID 11 (Y): H 8.470 8.470 8.148 0.322 RESID 12 (V): N 117.030 117.030 120.402 -3.372 RESID 12 (V): HA 4.793 4.793 4.783 0.010 RESID 12 (V): C 174.636 174.636 174.463 0.173 RESID 12 (V): CA 60.730 60.730 60.351 0.379 RESID 12 (V): CB 34.790 34.790 34.501 0.289 RESID 12 (V): H 7.590 7.590 8.390 -0.800 RESID 13 (T): N 121.770 121.770 123.161 -1.391 RESID 13 (T): HA 4.615 4.615 4.684 -0.069 RESID 13 (T): C 173.030 173.030 172.222 0.808 RESID 13 (T): CA 61.540 61.540 61.678 -0.138 RESID 13 (T): CB 71.050 71.050 70.600 0.450 RESID 13 (T): H 8.620 8.620 8.175 0.445 RESID 14 (I): N 126.190 126.190 126.827 -0.637 RESID 14 (I): HA 4.781 4.781 4.431 0.350 RESID 14 (I): C 175.112 175.112 174.290 0.822 RESID 14 (I): CA 61.120 61.120 60.752 0.368 RESID 14 (I): CB 40.340 40.340 40.976 -0.636 RESID 14 (I): H 8.890 8.890 8.466 0.424 RESID 15 (K): N 127.020 127.020 127.907 -0.887 RESID 15 (K): HA 4.734 4.734 4.746 -0.012 RESID 15 (K): C 175.409 175.409 174.932 0.477 RESID 15 (K): CA 54.740 54.740 55.233 -0.493 RESID 15 (K): CB 35.430 35.430 34.734 0.696 RESID 15 (K): H 8.850 8.850 9.118 -0.268 RESID 16 (G): N 112.120 112.120 113.633 -1.513 RESID 16 (G): C 172.566 172.566 173.577 -1.011 RESID 16 (G): CA 45.560 45.560 45.298 0.262 RESID 16 (G): H 8.870 8.870 8.790 0.080 RESID 17 (T): N 114.520 114.520 112.711 1.809 RESID 17 (T): HA 4.753 4.753 4.425 0.328 RESID 17 (T): CA 60.360 60.360 62.073 -1.713 RESID 17 (T): CB 72.040 72.040 69.715 2.325 RESID 17 (T): H 8.380 8.380 7.687 0.693 RESID 19 (N): HA 4.778 4.778 4.772 0.006 RESID 19 (N): C 174.616 174.616 174.993 -0.377 RESID 19 (N): CA 53.700 53.700 52.521 1.179 RESID 19 (N): CB 39.018 39.018 40.823 -1.805 RESID 20 (G): N 108.600 108.600 108.714 -0.114 RESID 20 (G): C 172.297 172.297 173.103 -0.806 RESID 20 (G): CA 46.310 46.310 45.911 0.399 RESID 20 (G): H 7.590 7.590 8.456 -0.866 RESID 21 (L): N 123.210 123.210 121.252 1.958 RESID 21 (L): HA 5.015 5.015 4.829 0.186 RESID 21 (L): C 176.202 176.202 174.579 1.623 RESID 21 (L): CA 54.090 54.090 55.191 -1.101 RESID 21 (L): CB 45.940 45.940 44.282 1.658 RESID 21 (L): H 8.760 8.760 8.370 0.390 RESID 22 (T): N 120.430 120.430 123.541 -3.111 RESID 22 (T): HA 5.191 5.191 5.066 0.125 RESID 22 (T): C 172.852 172.852 173.345 -0.493 RESID 22 (T): CA 61.850 61.850 61.577 0.273 RESID 22 (T): CB 69.800 69.800 69.249 0.551 RESID 22 (T): H 9.150 9.150 9.078 0.072 RESID 23 (L): N 127.110 127.110 122.060 5.050 RESID 23 (L): HA 4.910 4.910 5.261 -0.351 RESID 23 (L): C 174.200 174.200 174.327 -0.127 RESID 23 (L): CA 52.770 52.770 53.556 -0.786 RESID 23 (L): CB 44.220 44.220 45.871 -1.651 RESID 23 (L): H 8.870 8.870 8.604 0.266 RESID 24 (H): N 124.600 124.600 122.052 2.548 RESID 24 (H): HA 4.875 4.875 5.349 -0.474 RESID 24 (H): C 174.033 174.033 172.942 1.091 RESID 24 (H): CA 56.000 56.000 54.403 1.597 RESID 24 (H): CB 30.400 30.400 33.043 -2.643 RESID 24 (H): H 9.160 9.160 8.826 0.334 RESID 25 (L): N 125.950 125.950 128.638 -2.688 RESID 25 (L): HA 4.382 4.382 4.478 -0.096 RESID 25 (L): C 175.806 175.806 174.281 1.525 RESID 25 (L): CA 53.250 53.250 53.447 -0.196 RESID 25 (L): CB 41.030 41.030 44.530 -3.500 RESID 25 (L): H 8.420 8.420 8.739 -0.319 RESID 26 (D): N 126.170 126.170 126.581 -0.411 RESID 26 (D): HA 4.344 4.344 5.099 -0.755 RESID 26 (D): C 176.302 176.302 174.552 1.750 RESID 26 (D): CA 56.480 56.480 53.419 3.061 RESID 26 (D): CB 43.880 43.880 42.789 1.091 RESID 26 (D): H 8.630 8.630 7.975 0.655 RESID 27 (D): N 122.430 122.430 123.900 -1.470 RESID 27 (D): HA 4.540 4.540 4.883 -0.343 RESID 27 (D): C 176.381 176.381 174.011 2.370 RESID 27 (D): CA 54.060 54.060 53.498 0.562 RESID 27 (D): CB 40.820 40.820 44.635 -3.815 RESID 27 (D): H 8.150 8.150 8.563 -0.413 RESID 28 (A): N 123.520 123.520 121.406 2.114 RESID 28 (A): HA 4.600 4.600 4.902 -0.302 RESID 28 (A): C 178.324 178.324 176.456 1.868 RESID 28 (A): CA 52.860 52.860 51.642 1.218 RESID 28 (A): CB 20.790 20.790 20.703 0.087 RESID 28 (A): H 8.480 8.480 8.427 0.053 RESID 29 (C): N 115.580 115.580 116.536 -0.956 RESID 29 (C): HA 4.680 4.680 4.134 0.546 RESID 29 (C): C 174.696 174.696 174.191 0.505 RESID 29 (C): CA 56.060 56.060 59.239 -3.179 RESID 29 (C): CB 29.050 29.050 24.802 4.248 RESID 29 (C): H 7.510 7.510 8.558 -1.048 RESID 30 (S): N 119.090 119.090 114.675 4.415 RESID 30 (S): HA 4.500 4.500 4.380 0.120 RESID 30 (S): CA 58.370 58.370 58.317 0.053 RESID 30 (S): CB 64.170 64.170 64.658 -0.488 RESID 30 (S): H 9.170 9.170 7.654 1.516 RESID 31 (F): HA 4.041 4.041 4.596 -0.555 RESID 31 (F): C 176.440 176.440 176.791 -0.351 RESID 31 (F): CA 62.491 62.491 58.176 4.315 RESID 31 (F): CB 39.018 39.018 40.595 -1.577 RESID 32 (D): N 116.020 116.020 122.112 -6.092 RESID 32 (D): HA 4.139 4.139 4.584 -0.445 RESID 32 (D): C 178.978 178.978 176.960 2.018 RESID 32 (D): CA 57.670 57.670 55.392 2.277 RESID 32 (D): CB 40.290 40.290 40.288 0.002 RESID 32 (D): H 8.370 8.370 8.933 -0.563 RESID 33 (E): N 120.170 120.170 120.183 -0.013 RESID 33 (E): HA 4.149 4.149 4.113 0.036 RESID 33 (E): C 179.256 179.256 177.854 1.402 RESID 33 (E): CA 58.810 58.810 58.957 -0.147 RESID 33 (E): CB 29.510 29.510 29.139 0.371 RESID 33 (E): H 7.560 7.560 8.804 -1.244 RESID 34 (L): N 121.930 121.930 119.302 2.628 RESID 34 (L): HA 3.755 3.755 4.409 -0.654 RESID 34 (L): C 178.205 178.205 177.423 0.782 RESID 34 (L): CA 57.910 57.910 55.171 2.739 RESID 34 (L): CB 41.980 41.980 42.138 -0.158 RESID 34 (L): H 7.730 7.730 7.955 -0.225 RESID 35 (L): N 118.190 118.190 121.772 -3.582 RESID 35 (L): HA 3.575 3.575 4.528 -0.953 RESID 35 (L): C 179.295 179.295 177.885 1.410 RESID 35 (L): CA 57.990 57.990 56.977 1.013 RESID 35 (L): CB 40.900 40.900 43.862 -2.962 RESID 35 (L): H 7.880 7.880 7.784 0.096 RESID 36 (D): N 118.760 118.760 119.794 -1.034 RESID 36 (D): HA 4.308 4.308 4.389 -0.081 RESID 36 (D): C 178.819 178.819 178.713 0.106 RESID 36 (D): CA 57.570 57.570 57.956 -0.386 RESID 36 (D): CB 41.500 41.500 40.631 0.869 RESID 36 (D): H 7.580 7.580 8.801 -1.221 RESID 37 (G): N 107.520 107.520 107.049 0.471 RESID 37 (G): C 176.678 176.678 176.491 0.187 RESID 37 (G): CA 47.340 47.340 47.186 0.154 RESID 37 (G): H 8.210 8.210 7.945 0.265 RESID 38 (L): N 123.680 123.680 121.729 1.951 RESID 38 (L): HA 4.007 4.007 4.226 -0.219 RESID 38 (L): C 177.769 177.769 178.341 -0.572 RESID 38 (L): CA 57.970 57.970 56.044 1.926 RESID 38 (L): CB 42.250 42.250 41.960 0.290 RESID 38 (L): H 8.800 8.800 7.421 1.379 RESID 39 (Q): N 118.840 118.840 120.537 -1.697 RESID 39 (Q): HA 3.887 3.887 3.814 0.073 RESID 39 (Q): C 178.443 178.443 178.085 0.358 RESID 39 (Q): CA 59.450 59.450 59.890 -0.440 RESID 39 (Q): CB 28.400 28.400 28.602 -0.202 RESID 39 (Q): H 8.460 8.460 8.666 -0.206 RESID 40 (N): N 116.110 116.110 118.052 -1.942 RESID 40 (N): HA 4.488 4.488 4.427 0.061 RESID 40 (N): C 177.491 177.491 177.497 -0.006 RESID 40 (N): CA 56.330 56.330 56.266 0.064 RESID 40 (N): CB 39.230 39.230 38.489 0.742 RESID 40 (N): H 7.810 7.810 8.279 -0.469 RESID 41 (M): N 119.840 119.840 120.277 -0.437 RESID 41 (M): HA 4.344 4.344 4.108 0.236 RESID 41 (M): C 177.551 177.551 178.786 -1.235 RESID 41 (M): CA 58.140 58.140 58.889 -0.749 RESID 41 (M): CB 32.600 32.600 32.658 -0.058 RESID 41 (M): H 8.060 8.060 7.478 0.582 RESID 42 (L): N 116.680 116.680 119.255 -2.575 RESID 42 (L): HA 4.236 4.236 3.971 0.265 RESID 42 (L): C 177.055 177.055 179.000 -1.945 RESID 42 (L): CA 55.850 55.850 57.644 -1.794 RESID 42 (L): CB 41.490 41.490 41.538 -0.047 RESID 42 (L): H 8.280 8.280 8.683 -0.403 RESID 43 (S): N 113.420 113.420 113.158 0.262 RESID 43 (S): HA 4.452 4.452 4.132 0.320 RESID 43 (S): C 174.755 174.755 174.739 0.016 RESID 43 (S): CA 59.340 59.340 61.795 -2.455 RESID 43 (S): CB 63.580 63.580 63.331 0.249 RESID 43 (S): H 7.650 7.650 7.871 -0.221 RESID 44 (I): N 120.390 120.390 117.489 2.901 RESID 44 (I): HA 4.188 4.188 4.197 -0.009 RESID 44 (I): C 176.440 176.440 175.737 0.703 RESID 44 (I): CA 61.500 61.500 60.886 0.613 RESID 44 (I): CB 38.640 38.640 37.740 0.899 RESID 44 (I): H 7.590 7.590 7.244 0.346 RESID 45 (E): N 118.850 118.850 121.793 -2.943 RESID 45 (E): HA 4.272 4.272 4.551 -0.279 RESID 45 (E): C 176.698 176.698 176.242 0.456 RESID 45 (E): CA 61.950 61.950 56.900 5.050 RESID 45 (E): CB 29.840 29.840 32.520 -2.680 RESID 45 (E): H 8.200 8.200 7.951 0.249 RESID 46 (Q): N 118.260 118.260 120.074 -1.814 RESID 46 (Q): HA 4.212 4.212 4.690 -0.478 RESID 46 (Q): C 176.361 176.361 174.422 1.939 RESID 46 (Q): CA 56.770 56.770 55.232 1.538 RESID 46 (Q): CB 28.920 28.920 30.261 -1.341 RESID 46 (Q): H 8.270 8.270 8.408 -0.138 RESID 47 (Y): N 117.690 117.690 120.518 -2.828 RESID 47 (Y): HA 4.701 4.701 4.952 -0.251 RESID 47 (Y): C 175.588 175.588 174.340 1.248 RESID 47 (Y): CA 58.290 58.290 56.364 1.926 RESID 47 (Y): CB 39.250 39.250 39.007 0.243 RESID 47 (Y): H 7.980 7.980 8.383 -0.403 RESID 48 (T): N 108.930 108.930 118.453 -9.523 RESID 48 (T): HA 4.464 4.464 4.373 0.091 RESID 48 (T): C 176.381 176.381 173.705 2.676 RESID 48 (T): CA 61.150 61.150 61.849 -0.699 RESID 48 (T): CB 70.190 70.190 69.353 0.837 RESID 48 (T): H 7.570 7.570 8.488 -0.918 RESID 49 (D): N 121.350 121.350 125.562 -4.212 RESID 49 (D): HA 4.752 4.752 4.465 0.287 RESID 49 (D): C 177.015 177.015 176.656 0.359 RESID 49 (D): CA 53.710 53.710 55.801 -2.091 RESID 49 (D): CB 41.200 41.200 42.482 -1.282 RESID 49 (D): H 8.100 8.100 8.082 0.018 RESID 50 (G): N 112.360 112.360 106.395 5.965 RESID 50 (G): C 175.449 175.449 175.464 -0.015 RESID 50 (G): CA 46.000 46.000 45.471 0.529 RESID 50 (G): H 9.080 9.080 8.729 0.351 RESID 51 (K): N 119.510 119.510 121.687 -2.177 RESID 51 (K): HA 4.200 4.200 4.436 -0.236 RESID 51 (K): C 177.214 177.214 176.880 0.334 RESID 51 (K): CA 56.540 56.540 56.736 -0.196 RESID 51 (K): CB 31.420 31.420 33.944 -2.524 RESID 51 (K): H 8.590 8.590 8.631 -0.041 RESID 52 (G): N 108.180 108.180 108.316 -0.136 RESID 52 (G): C 174.279 174.279 172.401 1.878 RESID 52 (G): CA 45.450 45.450 45.252 0.198 RESID 52 (G): H 8.670 8.670 8.119 0.551 RESID 53 (Q): N 120.010 120.010 120.746 -0.736 RESID 53 (Q): HA 4.440 4.440 4.468 -0.028 RESID 53 (Q): C 175.001 175.001 174.905 0.096 RESID 53 (Q): CA 54.580 54.580 55.038 -0.457 RESID 53 (Q): CB 30.330 30.330 28.541 1.789 RESID 53 (Q): H 7.860 7.860 8.096 -0.236 RESID 54 (K): N 120.420 120.420 125.968 -5.548 RESID 54 (K): HA 4.704 4.704 4.849 -0.145 RESID 54 (K): C 176.753 176.753 174.980 1.773 RESID 54 (K): CA 55.830 55.830 55.219 0.611 RESID 54 (K): CB 33.850 33.850 35.339 -1.489 RESID 54 (K): H 8.250 8.250 9.383 -1.133 RESID 55 (I): N 125.360 125.360 129.581 -4.221 RESID 55 (I): HA 4.169 4.169 4.840 -0.671 RESID 55 (I): C 174.405 174.405 174.468 -0.063 RESID 55 (I): CA 60.350 60.350 60.536 -0.186 RESID 55 (I): CB 39.690 39.690 38.704 0.986 RESID 55 (I): H 9.050 9.050 9.276 -0.226 RESID 56 (S): N 121.850 121.850 123.969 -2.119 RESID 56 (S): HA 4.480 4.480 5.375 -0.895 RESID 56 (S): C 174.105 174.105 173.264 0.841 RESID 56 (S): CA 57.410 57.410 56.672 0.738 RESID 56 (S): CB 64.080 64.080 64.984 -0.904 RESID 56 (S): H 8.330 8.330 9.127 -0.797 RESID 57 (V): N 123.190 123.190 126.659 -3.469 RESID 57 (V): HA 4.861 4.861 4.245 0.616 RESID 57 (V): C 174.869 174.869 174.664 0.205 RESID 57 (V): CA 61.130 61.130 61.620 -0.490 RESID 57 (V): CB 33.600 33.600 31.037 2.563 RESID 57 (V): H 8.680 8.680 8.472 0.208 RESID 58 (H): N 129.590 129.590 127.699 1.891 RESID 58 (H): HA 5.076 5.076 4.859 0.217 RESID 58 (H): C 174.351 174.351 174.510 -0.159 RESID 58 (H): CA 54.420 54.420 53.978 0.442 RESID 58 (H): CB 31.720 31.720 29.719 2.001 RESID 58 (H): H 9.050 9.050 8.689 0.361 RESID 59 (V): N 125.260 125.260 121.506 3.754 RESID 59 (V): HA 4.408 4.408 4.305 0.103 RESID 59 (V): C 174.460 174.460 175.084 -0.624 RESID 59 (V): CA 62.370 62.370 61.608 0.762 RESID 59 (V): CB 32.760 32.760 31.118 1.642 RESID 59 (V): H 8.800 8.800 7.956 0.844 RESID 60 (K): N 128.520 128.520 127.399 1.121 RESID 60 (K): HA 4.909 4.909 4.598 0.311 RESID 60 (K): C 175.825 175.825 175.532 0.293 RESID 60 (K): CA 54.450 54.450 54.008 0.442 RESID 60 (K): CB 32.490 32.490 30.745 1.745 RESID 60 (K): H 9.040 9.040 8.934 0.106 RESID 61 (L): N 121.430 121.430 121.158 0.272 RESID 61 (L): HA 4.527 4.527 4.572 -0.045 RESID 61 (L): C 178.910 178.910 177.385 1.525 RESID 61 (L): CA 54.410 54.410 54.268 0.142 RESID 61 (L): CB 44.330 44.330 42.605 1.725 RESID 61 (L): H 8.700 8.700 7.403 1.297 RESID 62 (G): N 110.520 110.520 107.936 2.584 RESID 62 (G): C 175.350 175.350 175.060 0.290 RESID 62 (G): CA 46.710 46.710 46.541 0.169 RESID 62 (G): H 9.060 9.060 7.939 1.121 RESID 63 (N): N 127.090 127.090 123.666 3.424 RESID 63 (N): HA 4.778 4.778 4.655 0.123 RESID 63 (N): C 174.214 174.214 176.110 -1.896 RESID 63 (N): CA 52.910 52.910 52.523 0.387 RESID 63 (N): CB 38.100 38.100 35.980 2.120 RESID 63 (N): H 10.390 10.390 8.690 1.700 RESID 64 (R): N 121.850 121.850 119.507 2.343 RESID 64 (R): HA 4.265 4.265 3.977 0.288 RESID 64 (R): C 174.214 174.214 176.280 -2.066 RESID 64 (R): CA 56.330 56.330 57.724 -1.395 RESID 64 (R): CB 33.860 33.860 29.877 3.983 RESID 64 (R): H 7.520 7.520 7.808 -0.288 RESID 65 (F): N 127.760 127.760 116.346 11.414 RESID 65 (F): HA 4.503 4.503 4.127 0.376 RESID 65 (F): C 176.508 176.508 174.216 2.292 RESID 65 (F): CA 56.760 56.760 58.108 -1.348 RESID 65 (F): CB 40.430 40.430 37.994 2.436 RESID 65 (F): H 8.580 8.580 8.207 0.373 RESID 66 (L): N 125.260 125.260 119.749 5.511 RESID 66 (L): HA 4.288 4.288 4.500 -0.212 RESID 66 (L): C 176.508 176.508 176.256 0.252 RESID 66 (L): CA 53.080 53.080 53.933 -0.853 RESID 66 (L): CB 43.170 43.170 44.585 -1.415 RESID 66 (L): H 8.040 8.040 7.592 0.448 RESID 67 (Y): N 120.480 120.480 123.428 -2.948 RESID 67 (Y): HA 4.515 4.515 4.406 0.109 RESID 67 (Y): C 177.791 177.791 176.808 0.983 RESID 67 (Y): CA 58.120 58.120 58.292 -0.172 RESID 67 (Y): CB 39.320 39.320 36.853 2.467 RESID 67 (Y): H 7.880 7.880 8.714 -0.834 RESID 68 (K): N 125.020 125.020 124.197 0.823 RESID 68 (K): HA 4.034 4.034 4.191 -0.157 RESID 68 (K): C 178.364 178.364 178.173 0.191 RESID 68 (K): CA 60.130 60.130 59.155 0.975 RESID 68 (K): CB 32.150 32.150 32.480 -0.330 RESID 68 (K): H 9.120 9.120 8.140 0.980 RESID 69 (E): N 116.430 116.430 117.581 -1.151 RESID 69 (E): HA 4.133 4.133 4.092 0.041 RESID 69 (E): C 179.538 179.538 178.717 0.821 RESID 69 (E): CA 60.030 60.030 60.033 -0.003 RESID 69 (E): CB 28.560 28.560 28.539 0.021 RESID 69 (E): H 9.460 9.460 8.717 0.743 RESID 70 (Q): N 117.670 117.670 118.168 -0.498 RESID 70 (Q): HA 4.120 4.120 4.075 0.045 RESID 70 (Q): C 177.955 177.955 178.476 -0.521 RESID 70 (Q): CA 57.950 57.950 58.974 -1.024 RESID 70 (Q): CB 29.290 29.290 28.437 0.853 RESID 70 (Q): H 7.000 7.000 7.858 -0.858 RESID 71 (E): N 120.850 120.850 119.058 1.792 RESID 71 (E): HA 3.668 3.668 4.082 -0.414 RESID 71 (E): C 179.429 179.429 178.994 0.435 RESID 71 (E): CA 60.620 60.620 59.107 1.513 RESID 71 (E): CB 29.660 29.660 29.147 0.513 RESID 71 (E): H 8.080 8.080 7.900 0.180 RESID 72 (E): N 119.670 119.670 121.220 -1.550 RESID 72 (E): HA 4.038 4.038 3.961 0.077 RESID 72 (E): C 178.446 178.446 178.541 -0.095 RESID 72 (E): CA 59.690 59.690 59.947 -0.257 RESID 72 (E): CB 29.350 29.350 29.597 -0.247 RESID 72 (E): H 8.390 8.390 7.984 0.406 RESID 73 (Q): N 119.030 119.030 117.812 1.218 RESID 73 (Q): HA 4.110 4.110 4.055 0.055 RESID 73 (Q): C 179.320 179.320 177.636 1.684 RESID 73 (Q): CA 59.470 59.470 58.781 0.689 RESID 73 (Q): CB 29.480 29.480 28.438 1.042 RESID 73 (Q): H 7.730 7.730 8.366 -0.636 RESID 74 (L): N 119.760 119.760 113.224 6.536 RESID 74 (L): HA 3.918 3.918 4.497 -0.579 RESID 74 (L): C 177.818 177.818 178.658 -0.840 RESID 74 (L): CA 58.720 58.720 56.754 1.966 RESID 74 (L): CB 42.890 42.890 41.925 0.965 RESID 74 (L): H 8.290 8.290 7.289 1.001 RESID 75 (T): N 113.520 113.520 117.518 -3.998 RESID 75 (T): HA 3.680 3.680 4.003 -0.323 RESID 75 (T): C 176.480 176.480 176.491 -0.011 RESID 75 (T): CA 66.990 66.990 67.219 -0.229 RESID 75 (T): CB 68.640 68.640 68.401 0.239 RESID 75 (T): H 8.450 8.450 8.173 0.277 RESID 76 (E): N 121.340 121.340 120.576 0.764 RESID 76 (E): HA 4.014 4.014 4.070 -0.056 RESID 76 (E): C 178.965 178.965 178.546 0.419 RESID 76 (E): CA 59.190 59.190 58.794 0.396 RESID 76 (E): CB 29.590 29.590 28.963 0.627 RESID 76 (E): H 8.330 8.330 8.152 0.178 RESID 77 (L): N 120.170 120.170 119.106 1.064 RESID 77 (L): HA 3.955 3.955 4.068 -0.113 RESID 77 (L): C 180.057 180.057 178.620 1.437 RESID 77 (L): CA 58.510 58.510 57.785 0.725 RESID 77 (L): CB 42.716 42.716 42.134 0.582 RESID 77 (L): H 7.560 7.560 7.403 0.157 RESID 78 (I): N 119.930 119.930 117.039 2.891 RESID 78 (I): HA 3.429 3.429 3.982 -0.553 RESID 78 (I): C 176.043 176.043 177.699 -1.656 RESID 78 (I): CA 65.740 65.740 62.454 3.286 RESID 78 (I): CB 37.960 37.960 37.790 0.170 RESID 78 (I): H 7.740 7.740 7.693 0.047 RESID 79 (A): N 116.940 116.940 123.732 -6.792 RESID 79 (A): HA 4.229 4.229 4.062 0.167 RESID 79 (A): C 178.719 178.719 178.909 -0.190 RESID 79 (A): CA 53.390 53.390 55.145 -1.755 RESID 79 (A): CB 18.500 18.500 17.659 0.841 RESID 79 (A): H 8.210 8.210 8.149 0.061 RESID 80 (S): N 113.260 113.260 112.987 0.273 RESID 80 (S): HA 4.253 4.253 4.322 -0.069 RESID 80 (S): C 174.869 174.869 175.346 -0.477 RESID 80 (S): CA 60.550 60.550 60.190 0.360 RESID 80 (S): CB 63.130 63.130 63.436 -0.306 RESID 80 (S): H 7.600 7.600 8.165 -0.565 RESID 81 (K): N 123.510 123.510 119.898 3.612 RESID 81 (K): HA 4.527 4.527 4.709 -0.182 RESID 81 (K): C 176.289 176.289 175.528 0.761 RESID 81 (K): CA 54.000 54.000 54.926 -0.926 RESID 81 (K): CB 30.440 30.440 32.691 -2.251 RESID 81 (K): H 7.690 7.690 7.707 -0.017 RESID 82 (K): N 120.760 120.760 120.792 -0.032 RESID 82 (K): HA 4.539 4.539 4.249 0.290 RESID 82 (K): C 176.835 176.835 175.904 0.931 RESID 82 (K): CA 59.090 59.090 56.724 2.366 RESID 82 (K): CB 32.330 32.330 30.491 1.839 RESID 82 (K): H 8.190 8.190 7.646 0.544 RESID 83 (D): N 117.280 117.280 120.554 -3.274 RESID 83 (D): HA 4.659 4.659 4.521 0.138 RESID 83 (D): C 174.460 174.460 176.464 -2.004 RESID 83 (D): CA 55.390 55.390 55.023 0.367 RESID 83 (D): CB 40.680 40.680 41.356 -0.676 RESID 83 (D): H 8.670 8.670 8.193 0.477 RESID 84 (L): N 117.780 117.780 119.255 -1.475 RESID 84 (L): HA 5.100 5.100 4.218 0.882 RESID 84 (L): C 176.753 176.753 177.927 -1.174 RESID 84 (L): CA 54.560 54.560 53.560 1.000 RESID 84 (L): CB 43.690 43.690 42.127 1.563 RESID 84 (L): H 7.640 7.640 7.533 0.107 RESID 85 (F): N 117.610 117.610 120.354 -2.744 RESID 85 (F): HA 4.754 4.754 4.465 0.289 RESID 85 (F): C 173.204 173.204 174.809 -1.605 RESID 85 (F): CA 56.400 56.400 57.769 -1.369 RESID 85 (F): CB 42.000 42.000 37.431 4.569 RESID 85 (F): H 8.280 8.280 8.275 0.005 RESID 86 (V): N 123.600 123.600 122.803 0.797 RESID 86 (V): HA 3.882 3.882 5.073 -1.191 RESID 86 (V): C 174.651 174.651 175.053 -0.402 RESID 86 (V): CA 63.640 63.640 60.655 2.985 RESID 86 (V): CB 31.440 31.440 33.195 -1.755 RESID 86 (V): H 8.880 8.880 7.735 1.145 RESID 87 (H): N 130.690 130.690 127.836 2.854 RESID 87 (H): HA 4.420 4.420 4.936 -0.516 RESID 87 (H): C 175.497 175.497 173.658 1.839 RESID 87 (H): CA 58.090 58.090 55.517 2.573 RESID 87 (H): CB 32.870 32.870 31.962 0.907 RESID 87 (H): H 9.320 9.320 9.185 0.135 RESID 88 (S): N 109.280 109.280 120.989 -11.709 RESID 88 (S): HA 4.503 4.503 5.208 -0.705 RESID 88 (S): C 172.248 172.248 173.109 -0.861 RESID 88 (S): CA 57.560 57.560 57.484 0.076 RESID 88 (S): CB 64.890 64.890 65.058 -0.168 RESID 88 (S): H 7.370 7.370 8.683 -1.313 RESID 89 (I): N 122.260 122.260 124.872 -2.612 RESID 89 (I): HA 4.265 4.265 4.486 -0.221 RESID 89 (I): C 174.569 174.569 173.275 1.294 RESID 89 (I): CA 61.110 61.110 60.521 0.589 RESID 89 (I): CB 39.960 39.960 41.106 -1.146 RESID 89 (I): H 8.400 8.400 8.400 0.000 RESID 90 (D): N 126.690 126.690 126.884 -0.194 RESID 90 (D): HA 5.064 5.064 5.319 -0.255 RESID 90 (D): C 174.469 174.469 176.475 -2.006 RESID 90 (D): CA 53.600 53.600 52.059 1.541 RESID 90 (D): CB 44.230 44.230 43.079 1.151 RESID 90 (D): H 8.800 8.800 8.454 0.346 RESID 91 (S): N 116.760 116.760 116.117 0.643 RESID 91 (S): HA 4.781 4.781 4.583 0.198 RESID 91 (S): C 173.164 173.164 173.982 -0.818 RESID 91 (S): CA 57.430 57.430 57.654 -0.224 RESID 91 (S): CB 65.250 65.250 61.296 3.954 RESID 91 (S): H 8.500 8.500 8.308 0.192 RESID 92 (E): N 123.420 123.420 120.831 2.589 RESID 92 (E): HA 4.355 4.355 4.240 0.115 RESID 92 (E): C 176.419 176.419 175.984 0.435 RESID 92 (E): CA 56.250 56.250 56.053 0.197 RESID 92 (E): CB 30.730 30.730 30.459 0.271 RESID 92 (E): H 8.620 8.620 7.604 1.016 RESID 93 (V): N 122.090 122.090 122.959 -0.869 RESID 93 (V): HA 4.105 4.105 4.332 -0.227 RESID 93 (V): CA 62.240 62.240 61.519 0.721 RESID 93 (V): CB 32.860 32.860 32.322 0.538 RESID 93 (V): H 8.220 8.220 8.440 -0.220 RESID 96 (K): HA 4.079 4.079 4.457 -0.378 RESID 96 (K): C 176.053 176.053 175.079 0.974 RESID 96 (K): CA 62.497 62.497 55.796 6.701 RESID 96 (K): CB 32.776 32.776 33.002 -0.226 RESID 97 (K): N 126.170 126.170 124.600 1.570 RESID 97 (K): HA 4.300 4.300 4.459 -0.159 RESID 97 (K): C 176.665 176.665 176.246 0.419 RESID 97 (K): CA 56.730 56.730 56.012 0.718 RESID 97 (K): CB 33.020 33.020 33.456 -0.436 RESID 97 (K): H 8.500 8.500 8.457 0.042 RESID 98 (E): N 122.020 122.020 125.860 -3.840 RESID 98 (E): HA 4.226 4.226 4.401 -0.175 RESID 98 (E): C 176.382 176.382 176.520 -0.138 RESID 98 (E): CA 56.890 56.890 55.807 1.083 RESID 98 (E): CB 30.410 30.410 29.247 1.163 RESID 98 (E): H 8.470 8.470 8.845 -0.375 RESID 99 (A): N 124.770 124.770 127.363 -2.593 RESID 99 (A): HA 4.281 4.281 4.395 -0.114 RESID 99 (A): C 177.723 177.723 177.678 0.045 RESID 99 (A): CA 52.880 52.880 52.662 0.218 RESID 99 (A): CB 19.320 19.320 19.463 -0.143 RESID 99 (A): H 8.310 8.310 8.292 0.018 RESID 100 (Q): N 119.190 119.190 118.488 0.702 RESID 100 (Q): HA 4.266 4.266 4.319 -0.053 RESID 100 (Q): CA 56.000 56.000 55.982 0.018 RESID 100 (Q): CB 29.970 29.970 29.146 0.824 RESID 100 (Q): H 8.280 8.280 7.712 0.568 RESID 101 (Q): N 120.421 120.421 123.278 -2.857 RESID 101 (Q): HA 4.650 4.650 4.406 0.244 RESID 101 (Q): C 175.725 175.725 175.402 0.323 RESID 101 (Q): CA 56.073 56.073 55.572 0.501 RESID 101 (Q): CB 29.524 29.524 27.261 2.263 RESID 101 (Q): H 8.114 8.114 8.619 -0.505 RESID 102 (I): N 122.940 122.940 122.802 0.138 RESID 102 (I): HA 4.119 4.119 4.311 -0.192 RESID 102 (I): C 175.916 175.916 175.827 0.089 RESID 102 (I): CA 61.260 61.260 61.114 0.145 RESID 102 (I): CB 38.790 38.790 38.797 -0.007 RESID 102 (I): H 8.240 8.240 7.752 0.488 RESID 103 (R): N 125.780 125.780 128.506 -2.726 RESID 103 (R): HA 4.369 4.369 4.632 -0.263 RESID 103 (R): C 175.752 175.752 175.349 0.403 RESID 103 (R): CA 55.940 55.940 55.682 0.258 RESID 103 (R): CB 31.340 31.340 29.978 1.362 RESID 103 (R): H 8.400 8.400 8.664 -0.264 RESID 104 (E): N 123.840 123.840 118.811 5.029 RESID 104 (E): HA 4.296 4.296 4.430 -0.134 RESID 104 (E): C 175.314 175.314 175.914 -0.600 RESID 104 (E): CA 56.430 56.430 56.386 0.044 RESID 104 (E): CB 30.560 30.560 29.733 0.827 RESID 104 (E): H 8.510 8.510 8.666 -0.156 N HA C CA CB H RESID 7 (K): 4.107 -0.199 0.766 1.085 -0.052 0.039 RESID 8 (K): 3.414 -0.187 0.631 1.163 -1.194 0.017 RESID 9 (Q): 4.032 -0.257 -0.555 -0.888 1.129 -0.178 RESID 10 (Q): 0.019 0.259 1.207 0.186 0.192 -0.105 RESID 11 (Y): -1.260 0.097 1.723 2.241 0.014 0.322 RESID 12 (V): -3.372 0.010 0.173 0.379 0.289 -0.800 RESID 13 (T): -1.391 -0.069 0.808 -0.138 0.450 0.445 RESID 14 (I): -0.637 0.350 0.822 0.368 -0.636 0.424 RESID 15 (K): -0.887 -0.012 0.477 -0.493 0.696 -0.268 RESID 16 (G): -1.513 ----- -1.011 0.262 ----- 0.080 RESID 17 (T): 1.809 0.328 ----- -1.713 2.325 0.693 RESID 19 (N): ----- 0.006 -0.377 1.179 -1.805 ----- RESID 20 (G): -0.114 ----- -0.806 0.399 ----- -0.866 RESID 21 (L): 1.958 0.186 1.623 -1.101 1.658 0.390 RESID 22 (T): -3.111 0.125 -0.493 0.273 0.551 0.072 RESID 23 (L): 5.050 -0.351 -0.127 -0.786 -1.651 0.266 RESID 24 (H): 2.548 -0.474 1.091 1.597 -2.643 0.334 RESID 25 (L): -2.688 -0.096 1.525 -0.196 -3.500 -0.319 RESID 26 (D): -0.411 -0.755 1.750 3.061 1.091 0.655 RESID 27 (D): -1.470 -0.343 2.370 0.562 -3.815 -0.413 RESID 28 (A): 2.114 -0.302 1.868 1.218 0.087 0.053 RESID 29 (C): -0.956 0.546 0.505 -3.179 4.248 -1.048 RESID 30 (S): 4.415 0.120 ----- 0.053 -0.488 1.516 RESID 31 (F): ----- -0.555 -0.351 4.315 -1.577 ----- RESID 32 (D): -6.092 -0.445 2.018 2.277 0.002 -0.563 RESID 33 (E): -0.013 0.036 1.402 -0.147 0.371 -1.244 RESID 34 (L): 2.628 -0.654 0.782 2.739 -0.158 -0.225 RESID 35 (L): -3.582 -0.953 1.410 1.013 -2.962 0.096 RESID 36 (D): -1.034 -0.081 0.106 -0.386 0.869 -1.221 RESID 37 (G): 0.471 ----- 0.187 0.154 ----- 0.265 RESID 38 (L): 1.951 -0.219 -0.572 1.926 0.290 1.379 RESID 39 (Q): -1.697 0.073 0.358 -0.440 -0.202 -0.206 RESID 40 (N): -1.942 0.061 -0.006 0.064 0.742 -0.469 RESID 41 (M): -0.437 0.236 -1.235 -0.749 -0.058 0.582 RESID 42 (L): -2.575 0.265 -1.945 -1.794 -0.047 -0.403 RESID 43 (S): 0.262 0.320 0.016 -2.455 0.249 -0.221 RESID 44 (I): 2.901 -0.009 0.703 0.613 0.899 0.346 RESID 45 (E): -2.943 -0.279 0.456 5.050 -2.680 0.249 RESID 46 (Q): -1.814 -0.478 1.939 1.538 -1.341 -0.138 RESID 47 (Y): -2.828 -0.251 1.248 1.926 0.243 -0.403 RESID 48 (T): -9.523 0.091 2.676 -0.699 0.837 -0.918 RESID 49 (D): -4.212 0.287 0.359 -2.091 -1.282 0.018 RESID 50 (G): 5.965 ----- -0.015 0.529 ----- 0.351 RESID 51 (K): -2.177 -0.236 0.334 -0.196 -2.524 -0.041 RESID 52 (G): -0.136 ----- 1.878 0.198 ----- 0.551 RESID 53 (Q): -0.736 -0.028 0.096 -0.457 1.789 -0.236 RESID 54 (K): -5.548 -0.145 1.773 0.611 -1.489 -1.133 RESID 55 (I): -4.221 -0.671 -0.063 -0.186 0.986 -0.226 RESID 56 (S): -2.119 -0.895 0.841 0.738 -0.904 -0.797 RESID 57 (V): -3.469 0.616 0.205 -0.490 2.563 0.208 RESID 58 (H): 1.891 0.217 -0.159 0.442 2.001 0.361 RESID 59 (V): 3.754 0.103 -0.624 0.762 1.642 0.844 RESID 60 (K): 1.121 0.311 0.293 0.442 1.745 0.106 RESID 61 (L): 0.272 -0.045 1.525 0.142 1.725 1.297 RESID 62 (G): 2.584 ----- 0.290 0.169 ----- 1.121 RESID 63 (N): 3.424 0.123 -1.896 0.387 2.120 1.700 RESID 64 (R): 2.343 0.288 -2.066 -1.395 3.983 -0.288 RESID 65 (F): 11.414 0.376 2.292 -1.348 2.436 0.373 RESID 66 (L): 5.511 -0.212 0.252 -0.853 -1.415 0.448 RESID 67 (Y): -2.948 0.109 0.983 -0.172 2.467 -0.834 RESID 68 (K): 0.823 -0.157 0.191 0.975 -0.330 0.980 RESID 69 (E): -1.151 0.041 0.821 -0.003 0.021 0.743 RESID 70 (Q): -0.498 0.045 -0.521 -1.024 0.853 -0.858 RESID 71 (E): 1.792 -0.414 0.435 1.513 0.513 0.180 RESID 72 (E): -1.550 0.077 -0.095 -0.257 -0.247 0.406 RESID 73 (Q): 1.218 0.055 1.684 0.689 1.042 -0.636 RESID 74 (L): 6.536 -0.579 -0.840 1.966 0.965 1.001 RESID 75 (T): -3.998 -0.323 -0.011 -0.229 0.239 0.277 RESID 76 (E): 0.764 -0.056 0.419 0.396 0.627 0.178 RESID 77 (L): 1.064 -0.113 1.437 0.725 0.582 0.157 RESID 78 (I): 2.891 -0.553 -1.656 3.286 0.170 0.047 RESID 79 (A): -6.792 0.167 -0.190 -1.755 0.841 0.061 RESID 80 (S): 0.273 -0.069 -0.477 0.360 -0.306 -0.565 RESID 81 (K): 3.612 -0.182 0.761 -0.926 -2.251 -0.017 RESID 82 (K): -0.032 0.290 0.931 2.366 1.839 0.544 RESID 83 (D): -3.274 0.138 -2.004 0.367 -0.676 0.477 RESID 84 (L): -1.475 0.882 -1.174 1.000 1.563 0.107 RESID 85 (F): -2.744 0.289 -1.605 -1.369 4.569 0.005 RESID 86 (V): 0.797 -1.191 -0.402 2.985 -1.755 1.145 RESID 87 (H): 2.854 -0.516 1.839 2.573 0.907 0.135 RESID 88 (S): -11.709 -0.705 -0.861 0.076 -0.168 -1.313 RESID 89 (I): -2.612 -0.221 1.294 0.589 -1.146 0.000 RESID 90 (D): -0.194 -0.255 -2.006 1.541 1.151 0.346 RESID 91 (S): 0.643 0.198 -0.818 -0.224 3.954 0.192 RESID 92 (E): 2.589 0.115 0.435 0.197 0.271 1.016 RESID 93 (V): -0.869 -0.227 ----- 0.721 0.538 -0.220 RESID 96 (K): ----- -0.378 0.974 6.701 -0.226 ----- RESID 97 (K): 1.570 -0.159 0.419 0.718 -0.436 0.042 RESID 98 (E): -3.840 -0.175 -0.138 1.083 1.163 -0.375 RESID 99 (A): -2.593 -0.114 0.045 0.218 -0.143 0.018 RESID 100 (Q): 0.702 -0.053 ----- 0.018 0.824 0.568 RESID 101 (Q): -2.857 0.244 0.323 0.501 2.263 -0.505 RESID 102 (I): 0.138 -0.192 0.089 0.145 -0.007 0.488 RESID 103 (R): -2.726 -0.263 0.403 0.258 1.362 -0.264 RESID 104 (E): 5.029 -0.134 -0.600 0.044 0.827 -0.156 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 92 Average Difference: 0.190 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: 0.062 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 92 Average Difference: -0.312 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 96 Average Difference: -0.471 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 1.611 ppm Count: 90 Average Difference: -0.306 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 92 Average Difference: -0.068 +/- 0.615 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.479 -0.158 RESID 6 (T): C 174.339 174.339 174.358 -0.019 RESID 6 (T): CA 62.139 62.139 61.594 0.545 RESID 6 (T): CB 69.788 69.788 69.347 0.441 RESID 7 (K): N 124.350 124.350 120.713 3.637 RESID 7 (K): HA 4.265 4.265 4.258 0.007 RESID 7 (K): C 176.341 176.341 176.370 -0.029 RESID 7 (K): CA 56.980 56.980 56.339 0.641 RESID 7 (K): CB 33.110 33.110 32.997 0.113 RESID 7 (K): H 8.320 8.320 8.339 -0.019 RESID 8 (K): N 123.170 123.170 121.154 2.016 RESID 8 (K): HA 4.253 4.253 4.532 -0.279 RESID 8 (K): C 176.083 176.083 176.132 -0.049 RESID 8 (K): CA 56.450 56.450 56.022 0.428 RESID 8 (K): CB 33.480 33.480 33.494 -0.014 RESID 8 (K): H 8.340 8.340 8.290 0.050 RESID 9 (Q): N 123.010 123.010 120.799 2.211 RESID 9 (Q): HA 4.289 4.289 4.320 -0.031 RESID 9 (Q): C 174.914 174.914 176.179 -1.265 RESID 9 (Q): CA 56.520 56.520 57.043 -0.523 RESID 9 (Q): CB 30.790 30.790 29.050 1.740 RESID 9 (Q): H 8.440 8.440 8.658 -0.218 RESID 10 (Q): N 121.180 121.180 118.621 2.559 RESID 10 (Q): HA 4.769 4.769 4.743 0.026 RESID 10 (Q): C 175.865 175.865 174.670 1.195 RESID 10 (Q): CA 55.580 55.580 54.946 0.634 RESID 10 (Q): CB 29.630 29.630 29.586 0.044 RESID 10 (Q): H 8.170 8.170 7.983 0.187 RESID 11 (Y): N 120.110 120.110 125.692 -5.582 RESID 11 (Y): HA 4.769 4.769 4.638 0.131 RESID 11 (Y): C 174.319 174.319 173.512 0.807 RESID 11 (Y): CA 58.490 58.490 57.625 0.865 RESID 11 (Y): CB 39.350 39.350 40.818 -1.468 RESID 11 (Y): H 8.470 8.470 8.660 -0.190 RESID 12 (V): N 117.030 117.030 125.636 -8.606 RESID 12 (V): HA 4.793 4.793 5.179 -0.386 RESID 12 (V): C 174.636 174.636 174.454 0.182 RESID 12 (V): CA 60.730 60.730 60.506 0.224 RESID 12 (V): CB 34.790 34.790 34.772 0.018 RESID 12 (V): H 7.590 7.590 8.075 -0.485 RESID 13 (T): N 121.770 121.770 123.207 -1.437 RESID 13 (T): HA 4.615 4.615 4.689 -0.074 RESID 13 (T): C 173.030 173.030 172.256 0.774 RESID 13 (T): CA 61.540 61.540 61.577 -0.036 RESID 13 (T): CB 71.050 71.050 70.895 0.155 RESID 13 (T): H 8.620 8.620 8.658 -0.038 RESID 14 (I): N 126.190 126.190 127.052 -0.862 RESID 14 (I): HA 4.781 4.781 4.355 0.426 RESID 14 (I): C 175.112 175.112 174.435 0.677 RESID 14 (I): CA 61.120 61.120 60.967 0.153 RESID 14 (I): CB 40.340 40.340 39.646 0.694 RESID 14 (I): H 8.890 8.890 8.659 0.231 RESID 15 (K): N 127.020 127.020 128.865 -1.845 RESID 15 (K): HA 4.734 4.734 4.456 0.278 RESID 15 (K): C 175.409 175.409 175.495 -0.086 RESID 15 (K): CA 54.740 54.740 56.120 -1.380 RESID 15 (K): CB 35.430 35.430 32.128 3.302 RESID 15 (K): H 8.850 8.850 8.775 0.075 RESID 16 (G): N 112.120 112.120 111.787 0.333 RESID 16 (G): C 172.566 172.566 173.546 -0.980 RESID 16 (G): CA 45.560 45.560 45.159 0.401 RESID 16 (G): H 8.870 8.870 8.046 0.824 RESID 17 (T): N 114.520 114.520 116.304 -1.784 RESID 17 (T): HA 4.753 4.753 4.395 0.358 RESID 17 (T): CA 60.360 60.360 62.069 -1.709 RESID 17 (T): CB 72.040 72.040 69.510 2.530 RESID 17 (T): H 8.380 8.380 8.040 0.340 RESID 19 (N): HA 4.778 4.778 5.024 -0.246 RESID 19 (N): C 174.616 174.616 174.556 0.060 RESID 19 (N): CA 53.700 53.700 52.999 0.701 RESID 19 (N): CB 39.018 39.018 40.974 -1.956 RESID 20 (G): N 108.600 108.600 108.478 0.122 RESID 20 (G): C 172.297 172.297 173.530 -1.233 RESID 20 (G): CA 46.310 46.310 46.011 0.299 RESID 20 (G): H 7.590 7.590 8.675 -1.085 RESID 21 (L): N 123.210 123.210 121.801 1.409 RESID 21 (L): HA 5.015 5.015 4.701 0.314 RESID 21 (L): C 176.202 176.202 174.750 1.452 RESID 21 (L): CA 54.090 54.090 55.385 -1.295 RESID 21 (L): CB 45.940 45.940 43.536 2.404 RESID 21 (L): H 8.760 8.760 7.580 1.180 RESID 22 (T): N 120.430 120.430 123.100 -2.670 RESID 22 (T): HA 5.191 5.191 4.686 0.505 RESID 22 (T): C 172.852 172.852 173.351 -0.499 RESID 22 (T): CA 61.850 61.850 61.596 0.254 RESID 22 (T): CB 69.800 69.800 68.778 1.022 RESID 22 (T): H 9.150 9.150 8.079 1.071 RESID 23 (L): N 127.110 127.110 123.613 3.497 RESID 23 (L): HA 4.910 4.910 5.559 -0.649 RESID 23 (L): C 174.200 174.200 174.614 -0.414 RESID 23 (L): CA 52.770 52.770 52.937 -0.167 RESID 23 (L): CB 44.220 44.220 45.431 -1.211 RESID 23 (L): H 8.870 8.870 8.221 0.649 RESID 24 (H): N 124.600 124.600 121.874 2.726 RESID 24 (H): HA 4.875 4.875 5.503 -0.627 RESID 24 (H): C 174.033 174.033 172.850 1.183 RESID 24 (H): CA 56.000 56.000 54.576 1.424 RESID 24 (H): CB 30.400 30.400 34.009 -3.609 RESID 24 (H): H 9.160 9.160 9.169 -0.009 RESID 25 (L): N 125.950 125.950 128.682 -2.732 RESID 25 (L): HA 4.382 4.382 4.818 -0.436 RESID 25 (L): C 175.806 175.806 173.849 1.957 RESID 25 (L): CA 53.250 53.250 53.900 -0.650 RESID 25 (L): CB 41.030 41.030 45.657 -4.627 RESID 25 (L): H 8.420 8.420 8.350 0.070 RESID 26 (D): N 126.170 126.170 128.859 -2.689 RESID 26 (D): HA 4.344 4.344 4.937 -0.593 RESID 26 (D): C 176.302 176.302 174.146 2.156 RESID 26 (D): CA 56.480 56.480 53.758 2.723 RESID 26 (D): CB 43.880 43.880 41.668 2.212 RESID 26 (D): H 8.630 8.630 8.543 0.087 RESID 27 (D): N 122.430 122.430 120.880 1.550 RESID 27 (D): HA 4.540 4.540 4.876 -0.336 RESID 27 (D): C 176.381 176.381 173.910 2.471 RESID 27 (D): CA 54.060 54.060 53.321 0.739 RESID 27 (D): CB 40.820 40.820 44.300 -3.480 RESID 27 (D): H 8.150 8.150 7.578 0.572 RESID 28 (A): N 123.520 123.520 126.765 -3.245 RESID 28 (A): HA 4.600 4.600 4.792 -0.192 RESID 28 (A): C 178.324 178.324 176.969 1.355 RESID 28 (A): CA 52.860 52.860 51.040 1.820 RESID 28 (A): CB 20.790 20.790 21.164 -0.374 RESID 28 (A): H 8.480 8.480 8.297 0.183 RESID 29 (C): N 115.580 115.580 117.474 -1.894 RESID 29 (C): HA 4.680 4.680 4.224 0.456 RESID 29 (C): C 174.696 174.696 174.247 0.449 RESID 29 (C): CA 56.060 56.060 60.122 -4.062 RESID 29 (C): CB 29.050 29.050 25.447 3.603 RESID 29 (C): H 7.510 7.510 8.801 -1.291 RESID 30 (S): N 119.090 119.090 112.047 7.043 RESID 30 (S): HA 4.500 4.500 4.475 0.025 RESID 30 (S): CA 58.370 58.370 56.930 1.440 RESID 30 (S): CB 64.170 64.170 65.092 -0.922 RESID 30 (S): H 9.170 9.170 7.855 1.315 RESID 31 (F): HA 4.041 4.041 4.892 -0.851 RESID 31 (F): C 176.440 176.440 173.989 2.451 RESID 31 (F): CA 62.491 62.491 55.909 6.582 RESID 31 (F): CB 39.018 39.018 41.520 -2.502 RESID 32 (D): N 116.020 116.020 121.105 -5.085 RESID 32 (D): HA 4.139 4.139 4.861 -0.722 RESID 32 (D): C 178.978 178.978 175.572 3.406 RESID 32 (D): CA 57.670 57.670 54.832 2.838 RESID 32 (D): CB 40.290 40.290 42.102 -1.812 RESID 32 (D): H 8.370 8.370 8.709 -0.339 RESID 33 (E): N 120.170 120.170 122.883 -2.713 RESID 33 (E): HA 4.149 4.149 4.597 -0.448 RESID 33 (E): C 179.256 179.256 176.325 2.931 RESID 33 (E): CA 58.810 58.810 57.004 1.806 RESID 33 (E): CB 29.510 29.510 30.015 -0.505 RESID 33 (E): H 7.560 7.560 8.797 -1.237 RESID 34 (L): N 121.930 121.930 120.832 1.098 RESID 34 (L): HA 3.755 3.755 4.404 -0.649 RESID 34 (L): C 178.205 178.205 178.905 -0.700 RESID 34 (L): CA 57.910 57.910 55.861 2.049 RESID 34 (L): CB 41.980 41.980 41.533 0.447 RESID 34 (L): H 7.730 7.730 8.080 -0.350 RESID 35 (L): N 118.190 118.190 121.883 -3.693 RESID 35 (L): HA 3.575 3.575 3.880 -0.305 RESID 35 (L): C 179.295 179.295 178.085 1.210 RESID 35 (L): CA 57.990 57.990 59.111 -1.121 RESID 35 (L): CB 40.900 40.900 41.835 -0.935 RESID 35 (L): H 7.880 7.880 9.008 -1.128 RESID 36 (D): N 118.760 118.760 117.308 1.452 RESID 36 (D): HA 4.308 4.308 4.365 -0.057 RESID 36 (D): C 178.819 178.819 178.031 0.788 RESID 36 (D): CA 57.570 57.570 56.937 0.633 RESID 36 (D): CB 41.500 41.500 40.085 1.415 RESID 36 (D): H 7.580 7.580 8.208 -0.628 RESID 37 (G): N 107.520 107.520 109.324 -1.804 RESID 37 (G): C 176.678 176.678 176.508 0.170 RESID 37 (G): CA 47.340 47.340 47.048 0.292 RESID 37 (G): H 8.210 8.210 7.537 0.673 RESID 38 (L): N 123.680 123.680 122.400 1.280 RESID 38 (L): HA 4.007 4.007 4.035 -0.028 RESID 38 (L): C 177.769 177.769 178.692 -0.923 RESID 38 (L): CA 57.970 57.970 58.208 -0.238 RESID 38 (L): CB 42.250 42.250 41.518 0.732 RESID 38 (L): H 8.800 8.800 8.349 0.451 RESID 39 (Q): N 118.840 118.840 119.576 -0.736 RESID 39 (Q): HA 3.887 3.887 3.820 0.067 RESID 39 (Q): C 178.443 178.443 178.069 0.374 RESID 39 (Q): CA 59.450 59.450 59.780 -0.330 RESID 39 (Q): CB 28.400 28.400 28.422 -0.022 RESID 39 (Q): H 8.460 8.460 8.473 -0.013 RESID 40 (N): N 116.110 116.110 118.138 -2.028 RESID 40 (N): HA 4.488 4.488 4.521 -0.033 RESID 40 (N): C 177.491 177.491 177.909 -0.418 RESID 40 (N): CA 56.330 56.330 56.304 0.026 RESID 40 (N): CB 39.230 39.230 38.679 0.551 RESID 40 (N): H 7.810 7.810 8.278 -0.468 RESID 41 (M): N 119.840 119.840 119.780 0.060 RESID 41 (M): HA 4.344 4.344 4.232 0.112 RESID 41 (M): C 177.551 177.551 178.682 -1.131 RESID 41 (M): CA 58.140 58.140 57.609 0.531 RESID 41 (M): CB 32.600 32.600 31.993 0.607 RESID 41 (M): H 8.060 8.060 7.912 0.148 RESID 42 (L): N 116.680 116.680 119.438 -2.758 RESID 42 (L): HA 4.236 4.236 3.875 0.361 RESID 42 (L): C 177.055 177.055 179.035 -1.980 RESID 42 (L): CA 55.850 55.850 58.425 -2.575 RESID 42 (L): CB 41.490 41.490 41.235 0.255 RESID 42 (L): H 8.280 8.280 8.807 -0.527 RESID 43 (S): N 113.420 113.420 113.764 -0.344 RESID 43 (S): HA 4.452 4.452 4.218 0.234 RESID 43 (S): C 174.755 174.755 176.313 -1.558 RESID 43 (S): CA 59.340 59.340 62.157 -2.817 RESID 43 (S): CB 63.580 63.580 63.027 0.553 RESID 43 (S): H 7.650 7.650 7.730 -0.080 RESID 44 (I): N 120.390 120.390 119.758 0.632 RESID 44 (I): HA 4.188 4.188 3.949 0.239 RESID 44 (I): C 176.440 176.440 177.076 -0.636 RESID 44 (I): CA 61.500 61.500 63.350 -1.850 RESID 44 (I): CB 38.640 38.640 37.945 0.695 RESID 44 (I): H 7.590 7.590 7.252 0.338 RESID 45 (E): N 118.850 118.850 119.248 -0.398 RESID 45 (E): HA 4.272 4.272 4.133 0.139 RESID 45 (E): C 176.698 176.698 177.190 -0.492 RESID 45 (E): CA 61.950 61.950 58.815 3.135 RESID 45 (E): CB 29.840 29.840 30.756 -0.916 RESID 45 (E): H 8.200 8.200 7.949 0.251 RESID 46 (Q): N 118.260 118.260 117.831 0.429 RESID 46 (Q): HA 4.212 4.212 4.469 -0.257 RESID 46 (Q): C 176.361 176.361 174.207 2.154 RESID 46 (Q): CA 56.770 56.770 55.954 0.816 RESID 46 (Q): CB 28.920 28.920 29.973 -1.053 RESID 46 (Q): H 8.270 8.270 7.865 0.405 RESID 47 (Y): N 117.690 117.690 121.312 -3.622 RESID 47 (Y): HA 4.701 4.701 4.842 -0.141 RESID 47 (Y): C 175.588 175.588 174.705 0.883 RESID 47 (Y): CA 58.290 58.290 56.920 1.370 RESID 47 (Y): CB 39.250 39.250 38.824 0.426 RESID 47 (Y): H 7.980 7.980 8.339 -0.359 RESID 48 (T): N 108.930 108.930 117.089 -8.159 RESID 48 (T): HA 4.464 4.464 4.153 0.311 RESID 48 (T): C 176.381 176.381 174.573 1.808 RESID 48 (T): CA 61.150 61.150 61.832 -0.682 RESID 48 (T): CB 70.190 70.190 68.271 1.919 RESID 48 (T): H 7.570 7.570 7.316 0.254 RESID 49 (D): N 121.350 121.350 126.449 -5.099 RESID 49 (D): HA 4.752 4.752 4.639 0.113 RESID 49 (D): C 177.015 177.015 176.279 0.736 RESID 49 (D): CA 53.710 53.710 52.458 1.252 RESID 49 (D): CB 41.200 41.200 41.717 -0.516 RESID 49 (D): H 8.100 8.100 7.894 0.206 RESID 50 (G): N 112.360 112.360 104.521 7.839 RESID 50 (G): C 175.449 175.449 174.063 1.386 RESID 50 (G): CA 46.000 46.000 45.085 0.915 RESID 50 (G): H 9.080 9.080 8.437 0.643 RESID 51 (K): N 119.510 119.510 119.149 0.361 RESID 51 (K): HA 4.200 4.200 4.571 -0.371 RESID 51 (K): C 177.214 177.214 175.834 1.380 RESID 51 (K): CA 56.540 56.540 56.489 0.051 RESID 51 (K): CB 31.420 31.420 34.693 -3.273 RESID 51 (K): H 8.590 8.590 8.305 0.285 RESID 52 (G): N 108.180 108.180 109.716 -1.536 RESID 52 (G): C 174.279 174.279 173.137 1.142 RESID 52 (G): CA 45.450 45.450 45.719 -0.269 RESID 52 (G): H 8.670 8.670 8.662 0.008 RESID 53 (Q): N 120.010 120.010 121.932 -1.922 RESID 53 (Q): HA 4.440 4.440 4.285 0.155 RESID 53 (Q): C 175.001 175.001 175.087 -0.086 RESID 53 (Q): CA 54.580 54.580 55.485 -0.905 RESID 53 (Q): CB 30.330 30.330 28.058 2.272 RESID 53 (Q): H 7.860 7.860 8.275 -0.415 RESID 54 (K): N 120.420 120.420 128.094 -7.674 RESID 54 (K): HA 4.704 4.704 4.770 -0.066 RESID 54 (K): C 176.753 176.753 175.384 1.369 RESID 54 (K): CA 55.830 55.830 55.544 0.286 RESID 54 (K): CB 33.850 33.850 32.488 1.362 RESID 54 (K): H 8.250 8.250 8.395 -0.145 RESID 55 (I): N 125.360 125.360 129.479 -4.119 RESID 55 (I): HA 4.169 4.169 4.485 -0.316 RESID 55 (I): C 174.405 174.405 175.000 -0.595 RESID 55 (I): CA 60.350 60.350 60.401 -0.052 RESID 55 (I): CB 39.690 39.690 36.811 2.879 RESID 55 (I): H 9.050 9.050 8.436 0.614 RESID 56 (S): N 121.850 121.850 120.787 1.063 RESID 56 (S): HA 4.480 4.480 4.925 -0.445 RESID 56 (S): C 174.105 174.105 173.641 0.464 RESID 56 (S): CA 57.410 57.410 56.476 0.934 RESID 56 (S): CB 64.080 64.080 62.973 1.107 RESID 56 (S): H 8.330 8.330 7.851 0.479 RESID 57 (V): N 123.190 123.190 127.032 -3.842 RESID 57 (V): HA 4.861 4.861 3.962 0.899 RESID 57 (V): C 174.869 174.869 175.007 -0.138 RESID 57 (V): CA 61.130 61.130 62.551 -1.421 RESID 57 (V): CB 33.600 33.600 31.174 2.425 RESID 57 (V): H 8.680 8.680 8.676 0.004 RESID 58 (H): N 129.590 129.590 127.986 1.604 RESID 58 (H): HA 5.076 5.076 5.238 -0.162 RESID 58 (H): C 174.351 174.351 175.010 -0.659 RESID 58 (H): CA 54.420 54.420 54.050 0.370 RESID 58 (H): CB 31.720 31.720 30.186 1.534 RESID 58 (H): H 9.050 9.050 8.261 0.789 RESID 59 (V): N 125.260 125.260 119.024 6.236 RESID 59 (V): HA 4.408 4.408 4.684 -0.276 RESID 59 (V): C 174.460 174.460 174.191 0.269 RESID 59 (V): CA 62.370 62.370 60.028 2.342 RESID 59 (V): CB 32.760 32.760 33.833 -1.073 RESID 59 (V): H 8.800 8.800 8.690 0.110 RESID 60 (K): N 128.520 128.520 124.118 4.402 RESID 60 (K): HA 4.909 4.909 4.742 0.167 RESID 60 (K): C 175.825 175.825 177.015 -1.190 RESID 60 (K): CA 54.450 54.450 55.091 -0.641 RESID 60 (K): CB 32.490 32.490 32.358 0.132 RESID 60 (K): H 9.040 9.040 8.934 0.106 RESID 61 (L): N 121.430 121.430 121.188 0.242 RESID 61 (L): HA 4.527 4.527 4.878 -0.351 RESID 61 (L): C 178.910 178.910 178.458 0.452 RESID 61 (L): CA 54.410 54.410 55.497 -1.087 RESID 61 (L): CB 44.330 44.330 42.522 1.808 RESID 61 (L): H 8.700 8.700 8.830 -0.130 RESID 62 (G): N 110.520 110.520 106.991 3.529 RESID 62 (G): C 175.350 175.350 174.469 0.881 RESID 62 (G): CA 46.710 46.710 47.100 -0.390 RESID 62 (G): H 9.060 9.060 8.118 0.942 RESID 63 (N): N 127.090 127.090 123.513 3.577 RESID 63 (N): HA 4.778 4.778 4.807 -0.029 RESID 63 (N): C 174.214 174.214 175.774 -1.560 RESID 63 (N): CA 52.910 52.910 52.328 0.582 RESID 63 (N): CB 38.100 38.100 37.905 0.195 RESID 63 (N): H 10.390 10.390 8.286 2.104 RESID 64 (R): N 121.850 121.850 120.893 0.957 RESID 64 (R): HA 4.265 4.265 4.183 0.082 RESID 64 (R): C 174.214 174.214 176.246 -2.032 RESID 64 (R): CA 56.330 56.330 57.885 -1.555 RESID 64 (R): CB 33.860 33.860 30.654 3.206 RESID 64 (R): H 7.520 7.520 7.588 -0.068 RESID 65 (F): N 127.760 127.760 117.528 10.232 RESID 65 (F): HA 4.503 4.503 4.240 0.263 RESID 65 (F): C 176.508 176.508 174.204 2.304 RESID 65 (F): CA 56.760 56.760 57.962 -1.202 RESID 65 (F): CB 40.430 40.430 38.091 2.339 RESID 65 (F): H 8.580 8.580 8.163 0.417 RESID 66 (L): N 125.260 125.260 125.643 -0.383 RESID 66 (L): HA 4.288 4.288 4.582 -0.294 RESID 66 (L): C 176.508 176.508 176.778 -0.270 RESID 66 (L): CA 53.080 53.080 53.568 -0.488 RESID 66 (L): CB 43.170 43.170 44.116 -0.946 RESID 66 (L): H 8.040 8.040 7.953 0.087 RESID 67 (Y): N 120.480 120.480 123.449 -2.969 RESID 67 (Y): HA 4.515 4.515 4.288 0.227 RESID 67 (Y): C 177.791 177.791 176.454 1.337 RESID 67 (Y): CA 58.120 58.120 58.186 -0.066 RESID 67 (Y): CB 39.320 39.320 36.905 2.415 RESID 67 (Y): H 7.880 7.880 8.784 -0.904 RESID 68 (K): N 125.020 125.020 123.465 1.555 RESID 68 (K): HA 4.034 4.034 4.135 -0.101 RESID 68 (K): C 178.364 178.364 177.678 0.686 RESID 68 (K): CA 60.130 60.130 59.530 0.600 RESID 68 (K): CB 32.150 32.150 32.439 -0.289 RESID 68 (K): H 9.120 9.120 7.862 1.258 RESID 69 (E): N 116.430 116.430 117.528 -1.098 RESID 69 (E): HA 4.133 4.133 4.008 0.125 RESID 69 (E): C 179.538 179.538 179.315 0.223 RESID 69 (E): CA 60.030 60.030 59.389 0.641 RESID 69 (E): CB 28.560 28.560 28.389 0.171 RESID 69 (E): H 9.460 9.460 8.639 0.821 RESID 70 (Q): N 117.670 117.670 118.297 -0.627 RESID 70 (Q): HA 4.120 4.120 4.142 -0.022 RESID 70 (Q): C 177.955 177.955 178.632 -0.677 RESID 70 (Q): CA 57.950 57.950 58.525 -0.575 RESID 70 (Q): CB 29.290 29.290 28.418 0.872 RESID 70 (Q): H 7.000 7.000 7.996 -0.996 RESID 71 (E): N 120.850 120.850 120.396 0.454 RESID 71 (E): HA 3.668 3.668 3.998 -0.330 RESID 71 (E): C 179.429 179.429 179.167 0.262 RESID 71 (E): CA 60.620 60.620 59.726 0.894 RESID 71 (E): CB 29.660 29.660 29.417 0.243 RESID 71 (E): H 8.080 8.080 7.628 0.452 RESID 72 (E): N 119.670 119.670 120.144 -0.474 RESID 72 (E): HA 4.038 4.038 3.960 0.078 RESID 72 (E): C 178.446 178.446 178.949 -0.503 RESID 72 (E): CA 59.690 59.690 59.656 0.034 RESID 72 (E): CB 29.350 29.350 29.727 -0.377 RESID 72 (E): H 8.390 8.390 8.560 -0.170 RESID 73 (Q): N 119.030 119.030 117.987 1.043 RESID 73 (Q): HA 4.110 4.110 4.088 0.022 RESID 73 (Q): C 179.320 179.320 178.166 1.154 RESID 73 (Q): CA 59.470 59.470 58.633 0.838 RESID 73 (Q): CB 29.480 29.480 28.727 0.753 RESID 73 (Q): H 7.730 7.730 7.976 -0.246 RESID 74 (L): N 119.760 119.760 115.768 3.992 RESID 74 (L): HA 3.918 3.918 4.497 -0.579 RESID 74 (L): C 177.818 177.818 178.981 -1.163 RESID 74 (L): CA 58.720 58.720 57.150 1.570 RESID 74 (L): CB 42.890 42.890 41.816 1.075 RESID 74 (L): H 8.290 8.290 7.602 0.688 RESID 75 (T): N 113.520 113.520 117.388 -3.868 RESID 75 (T): HA 3.680 3.680 3.979 -0.299 RESID 75 (T): C 176.480 176.480 176.355 0.125 RESID 75 (T): CA 66.990 66.990 67.187 -0.197 RESID 75 (T): CB 68.640 68.640 68.263 0.378 RESID 75 (T): H 8.450 8.450 8.306 0.144 RESID 76 (E): N 121.340 121.340 121.166 0.174 RESID 76 (E): HA 4.014 4.014 4.040 -0.026 RESID 76 (E): C 178.965 178.965 178.716 0.249 RESID 76 (E): CA 59.190 59.190 59.302 -0.112 RESID 76 (E): CB 29.590 29.590 29.173 0.417 RESID 76 (E): H 8.330 8.330 7.874 0.456 RESID 77 (L): N 120.170 120.170 117.919 2.251 RESID 77 (L): HA 3.955 3.955 4.129 -0.174 RESID 77 (L): C 180.057 180.057 178.397 1.660 RESID 77 (L): CA 58.510 58.510 57.498 1.012 RESID 77 (L): CB 42.716 42.716 42.103 0.613 RESID 77 (L): H 7.560 7.560 7.476 0.084 RESID 78 (I): N 119.930 119.930 116.043 3.887 RESID 78 (I): HA 3.429 3.429 3.861 -0.432 RESID 78 (I): C 176.043 176.043 177.666 -1.623 RESID 78 (I): CA 65.740 65.740 62.072 3.668 RESID 78 (I): CB 37.960 37.960 38.029 -0.069 RESID 78 (I): H 7.740 7.740 7.488 0.252 RESID 79 (A): N 116.940 116.940 123.964 -7.024 RESID 79 (A): HA 4.229 4.229 4.014 0.215 RESID 79 (A): C 178.719 178.719 179.451 -0.732 RESID 79 (A): CA 53.390 53.390 55.263 -1.873 RESID 79 (A): CB 18.500 18.500 17.797 0.703 RESID 79 (A): H 8.210 8.210 8.353 -0.143 RESID 80 (S): N 113.260 113.260 113.602 -0.342 RESID 80 (S): HA 4.253 4.253 4.249 0.004 RESID 80 (S): C 174.869 174.869 175.150 -0.281 RESID 80 (S): CA 60.550 60.550 60.320 0.230 RESID 80 (S): CB 63.130 63.130 63.426 -0.296 RESID 80 (S): H 7.600 7.600 7.890 -0.290 RESID 81 (K): N 123.510 123.510 118.383 5.127 RESID 81 (K): HA 4.527 4.527 4.651 -0.124 RESID 81 (K): C 176.289 176.289 175.344 0.945 RESID 81 (K): CA 54.000 54.000 54.979 -0.979 RESID 81 (K): CB 30.440 30.440 32.693 -2.253 RESID 81 (K): H 7.690 7.690 7.542 0.148 RESID 82 (K): N 120.760 120.760 120.849 -0.089 RESID 82 (K): HA 4.539 4.539 4.187 0.352 RESID 82 (K): C 176.835 176.835 175.845 0.990 RESID 82 (K): CA 59.090 59.090 56.805 2.285 RESID 82 (K): CB 32.330 32.330 30.342 1.988 RESID 82 (K): H 8.190 8.190 7.596 0.594 RESID 83 (D): N 117.280 117.280 120.425 -3.145 RESID 83 (D): HA 4.659 4.659 4.572 0.087 RESID 83 (D): C 174.460 174.460 176.447 -1.987 RESID 83 (D): CA 55.390 55.390 54.867 0.523 RESID 83 (D): CB 40.680 40.680 41.409 -0.729 RESID 83 (D): H 8.670 8.670 8.317 0.353 RESID 84 (L): N 117.780 117.780 118.689 -0.909 RESID 84 (L): HA 5.100 5.100 4.020 1.080 RESID 84 (L): C 176.753 176.753 177.602 -0.849 RESID 84 (L): CA 54.560 54.560 53.239 1.321 RESID 84 (L): CB 43.690 43.690 41.772 1.918 RESID 84 (L): H 7.640 7.640 7.477 0.163 RESID 85 (F): N 117.610 117.610 120.249 -2.639 RESID 85 (F): HA 4.754 4.754 4.537 0.217 RESID 85 (F): C 173.204 173.204 174.758 -1.554 RESID 85 (F): CA 56.400 56.400 57.090 -0.690 RESID 85 (F): CB 42.000 42.000 37.024 4.976 RESID 85 (F): H 8.280 8.280 8.048 0.232 RESID 86 (V): N 123.600 123.600 121.134 2.466 RESID 86 (V): HA 3.882 3.882 4.609 -0.727 RESID 86 (V): C 174.651 174.651 175.422 -0.771 RESID 86 (V): CA 63.640 63.640 60.457 3.183 RESID 86 (V): CB 31.440 31.440 33.545 -2.105 RESID 86 (V): H 8.880 8.880 8.019 0.861 RESID 87 (H): N 130.690 130.690 126.948 3.742 RESID 87 (H): HA 4.420 4.420 4.749 -0.329 RESID 87 (H): C 175.497 175.497 173.501 1.996 RESID 87 (H): CA 58.090 58.090 55.681 2.409 RESID 87 (H): CB 32.870 32.870 31.589 1.281 RESID 87 (H): H 9.320 9.320 8.742 0.578 RESID 88 (S): N 109.280 109.280 118.748 -9.468 RESID 88 (S): HA 4.503 4.503 5.196 -0.693 RESID 88 (S): C 172.248 172.248 173.585 -1.337 RESID 88 (S): CA 57.560 57.560 57.784 -0.224 RESID 88 (S): CB 64.890 64.890 64.861 0.029 RESID 88 (S): H 7.370 7.370 8.489 -1.119 RESID 89 (I): N 122.260 122.260 125.222 -2.962 RESID 89 (I): HA 4.265 4.265 4.545 -0.280 RESID 89 (I): C 174.569 174.569 173.311 1.258 RESID 89 (I): CA 61.110 61.110 60.464 0.646 RESID 89 (I): CB 39.960 39.960 42.194 -2.234 RESID 89 (I): H 8.400 8.400 9.206 -0.806 RESID 90 (D): N 126.690 126.690 125.501 1.189 RESID 90 (D): HA 5.064 5.064 5.656 -0.592 RESID 90 (D): C 174.469 174.469 176.407 -1.938 RESID 90 (D): CA 53.600 53.600 52.369 1.231 RESID 90 (D): CB 44.230 44.230 43.466 0.764 RESID 90 (D): H 8.800 8.800 8.472 0.328 RESID 91 (S): N 116.760 116.760 120.740 -3.980 RESID 91 (S): HA 4.781 4.781 4.589 0.192 RESID 91 (S): C 173.164 173.164 174.117 -0.953 RESID 91 (S): CA 57.430 57.430 56.940 0.490 RESID 91 (S): CB 65.250 65.250 61.312 3.938 RESID 91 (S): H 8.500 8.500 8.464 0.036 RESID 92 (E): N 123.420 123.420 121.133 2.287 RESID 92 (E): HA 4.355 4.355 4.228 0.127 RESID 92 (E): C 176.419 176.419 176.695 -0.276 RESID 92 (E): CA 56.250 56.250 56.883 -0.632 RESID 92 (E): CB 30.730 30.730 29.726 1.004 RESID 92 (E): H 8.620 8.620 7.711 0.909 RESID 93 (V): N 122.090 122.090 123.362 -1.272 RESID 93 (V): HA 4.105 4.105 3.922 0.183 RESID 93 (V): CA 62.240 62.240 62.840 -0.600 RESID 93 (V): CB 32.860 32.860 33.566 -0.706 RESID 93 (V): H 8.220 8.220 7.827 0.393 RESID 96 (K): HA 4.079 4.079 4.529 -0.450 RESID 96 (K): C 176.053 176.053 175.017 1.036 RESID 96 (K): CA 62.497 62.497 55.710 6.787 RESID 96 (K): CB 32.776 32.776 33.653 -0.877 RESID 97 (K): N 126.170 126.170 125.586 0.584 RESID 97 (K): HA 4.300 4.300 4.597 -0.297 RESID 97 (K): C 176.665 176.665 176.504 0.161 RESID 97 (K): CA 56.730 56.730 56.271 0.459 RESID 97 (K): CB 33.020 33.020 33.954 -0.934 RESID 97 (K): H 8.500 8.500 8.559 -0.059 RESID 98 (E): N 122.020 122.020 126.893 -4.873 RESID 98 (E): HA 4.226 4.226 4.432 -0.206 RESID 98 (E): C 176.382 176.382 175.488 0.894 RESID 98 (E): CA 56.890 56.890 55.848 1.042 RESID 98 (E): CB 30.410 30.410 28.693 1.717 RESID 98 (E): H 8.470 8.470 9.007 -0.537 RESID 99 (A): N 124.770 124.770 124.488 0.282 RESID 99 (A): HA 4.281 4.281 4.581 -0.300 RESID 99 (A): C 177.723 177.723 176.647 1.076 RESID 99 (A): CA 52.880 52.880 51.969 0.910 RESID 99 (A): CB 19.320 19.320 18.639 0.681 RESID 99 (A): H 8.310 8.310 7.968 0.342 RESID 100 (Q): N 119.190 119.190 121.902 -2.712 RESID 100 (Q): HA 4.266 4.266 4.482 -0.216 RESID 100 (Q): CA 56.000 56.000 55.153 0.848 RESID 100 (Q): CB 29.970 29.970 31.545 -1.575 RESID 100 (Q): H 8.280 8.280 8.359 -0.079 RESID 101 (Q): N 120.421 120.421 123.762 -3.341 RESID 101 (Q): HA 4.650 4.650 4.506 0.144 RESID 101 (Q): C 175.725 175.725 174.586 1.139 RESID 101 (Q): CA 56.073 56.073 56.082 -0.009 RESID 101 (Q): CB 29.524 29.524 27.948 1.576 RESID 101 (Q): H 8.114 8.114 8.431 -0.317 RESID 102 (I): N 122.940 122.940 125.295 -2.355 RESID 102 (I): HA 4.119 4.119 4.354 -0.235 RESID 102 (I): C 175.916 175.916 173.692 2.224 RESID 102 (I): CA 61.260 61.260 60.960 0.300 RESID 102 (I): CB 38.790 38.790 39.900 -1.110 RESID 102 (I): H 8.240 8.240 8.018 0.222 RESID 103 (R): N 125.780 125.780 125.876 -0.096 RESID 103 (R): HA 4.369 4.369 4.658 -0.289 RESID 103 (R): C 175.752 175.752 175.734 0.018 RESID 103 (R): CA 55.940 55.940 55.667 0.272 RESID 103 (R): CB 31.340 31.340 31.761 -0.421 RESID 103 (R): H 8.400 8.400 8.317 0.083 RESID 104 (E): N 123.840 123.840 121.707 2.133 RESID 104 (E): HA 4.296 4.296 4.378 -0.082 RESID 104 (E): C 175.314 175.314 175.670 -0.356 RESID 104 (E): CA 56.430 56.430 56.906 -0.475 RESID 104 (E): CB 30.560 30.560 29.936 0.623 RESID 104 (E): H 8.510 8.510 8.750 -0.240 N HA C CA CB H RESID 7 (K): 3.637 0.007 -0.029 0.641 0.113 -0.019 RESID 8 (K): 2.016 -0.279 -0.049 0.428 -0.014 0.050 RESID 9 (Q): 2.211 -0.031 -1.265 -0.523 1.740 -0.218 RESID 10 (Q): 2.559 0.026 1.195 0.634 0.044 0.187 RESID 11 (Y): -5.582 0.131 0.807 0.865 -1.468 -0.190 RESID 12 (V): -8.606 -0.386 0.182 0.224 0.018 -0.485 RESID 13 (T): -1.437 -0.074 0.774 -0.036 0.155 -0.038 RESID 14 (I): -0.862 0.426 0.677 0.153 0.694 0.231 RESID 15 (K): -1.845 0.278 -0.086 -1.380 3.302 0.075 RESID 16 (G): 0.333 ----- -0.980 0.401 ----- 0.824 RESID 17 (T): -1.784 0.358 ----- -1.709 2.530 0.340 RESID 19 (N): ----- -0.246 0.060 0.701 -1.956 ----- RESID 20 (G): 0.122 ----- -1.233 0.299 ----- -1.085 RESID 21 (L): 1.409 0.314 1.452 -1.295 2.404 1.180 RESID 22 (T): -2.670 0.505 -0.499 0.254 1.022 1.071 RESID 23 (L): 3.497 -0.649 -0.414 -0.167 -1.211 0.649 RESID 24 (H): 2.726 -0.627 1.183 1.424 -3.609 -0.009 RESID 25 (L): -2.732 -0.436 1.957 -0.650 -4.627 0.070 RESID 26 (D): -2.689 -0.593 2.156 2.723 2.212 0.087 RESID 27 (D): 1.550 -0.336 2.471 0.739 -3.480 0.572 RESID 28 (A): -3.245 -0.192 1.355 1.820 -0.374 0.183 RESID 29 (C): -1.894 0.456 0.449 -4.062 3.603 -1.291 RESID 30 (S): 7.043 0.025 ----- 1.440 -0.922 1.315 RESID 31 (F): ----- -0.851 2.451 6.582 -2.502 ----- RESID 32 (D): -5.085 -0.722 3.406 2.838 -1.812 -0.339 RESID 33 (E): -2.713 -0.448 2.931 1.806 -0.505 -1.237 RESID 34 (L): 1.098 -0.649 -0.700 2.049 0.447 -0.350 RESID 35 (L): -3.693 -0.305 1.210 -1.121 -0.935 -1.128 RESID 36 (D): 1.452 -0.057 0.788 0.633 1.415 -0.628 RESID 37 (G): -1.804 ----- 0.170 0.292 ----- 0.673 RESID 38 (L): 1.280 -0.028 -0.923 -0.238 0.732 0.451 RESID 39 (Q): -0.736 0.067 0.374 -0.330 -0.022 -0.013 RESID 40 (N): -2.028 -0.033 -0.418 0.026 0.551 -0.468 RESID 41 (M): 0.060 0.112 -1.131 0.531 0.607 0.148 RESID 42 (L): -2.758 0.361 -1.980 -2.575 0.255 -0.527 RESID 43 (S): -0.344 0.234 -1.558 -2.817 0.553 -0.080 RESID 44 (I): 0.632 0.239 -0.636 -1.850 0.695 0.338 RESID 45 (E): -0.398 0.139 -0.492 3.135 -0.916 0.251 RESID 46 (Q): 0.429 -0.257 2.154 0.816 -1.053 0.405 RESID 47 (Y): -3.622 -0.141 0.883 1.370 0.426 -0.359 RESID 48 (T): -8.159 0.311 1.808 -0.682 1.919 0.254 RESID 49 (D): -5.099 0.113 0.736 1.252 -0.516 0.206 RESID 50 (G): 7.839 ----- 1.386 0.915 ----- 0.643 RESID 51 (K): 0.361 -0.371 1.380 0.051 -3.273 0.285 RESID 52 (G): -1.536 ----- 1.142 -0.269 ----- 0.008 RESID 53 (Q): -1.922 0.155 -0.086 -0.905 2.272 -0.415 RESID 54 (K): -7.674 -0.066 1.369 0.286 1.362 -0.145 RESID 55 (I): -4.119 -0.316 -0.595 -0.052 2.879 0.614 RESID 56 (S): 1.063 -0.445 0.464 0.934 1.107 0.479 RESID 57 (V): -3.842 0.899 -0.138 -1.421 2.425 0.004 RESID 58 (H): 1.604 -0.162 -0.659 0.370 1.534 0.789 RESID 59 (V): 6.236 -0.276 0.269 2.342 -1.073 0.110 RESID 60 (K): 4.402 0.167 -1.190 -0.641 0.132 0.106 RESID 61 (L): 0.242 -0.351 0.452 -1.087 1.808 -0.130 RESID 62 (G): 3.529 ----- 0.881 -0.390 ----- 0.942 RESID 63 (N): 3.577 -0.029 -1.560 0.582 0.195 2.104 RESID 64 (R): 0.957 0.082 -2.032 -1.555 3.206 -0.068 RESID 65 (F): 10.232 0.263 2.304 -1.202 2.339 0.417 RESID 66 (L): -0.383 -0.294 -0.270 -0.488 -0.946 0.087 RESID 67 (Y): -2.969 0.227 1.337 -0.066 2.415 -0.904 RESID 68 (K): 1.555 -0.101 0.686 0.600 -0.289 1.258 RESID 69 (E): -1.098 0.125 0.223 0.641 0.171 0.821 RESID 70 (Q): -0.627 -0.022 -0.677 -0.575 0.872 -0.996 RESID 71 (E): 0.454 -0.330 0.262 0.894 0.243 0.452 RESID 72 (E): -0.474 0.078 -0.503 0.034 -0.377 -0.170 RESID 73 (Q): 1.043 0.022 1.154 0.838 0.753 -0.246 RESID 74 (L): 3.992 -0.579 -1.163 1.570 1.075 0.688 RESID 75 (T): -3.868 -0.299 0.125 -0.197 0.378 0.144 RESID 76 (E): 0.174 -0.026 0.249 -0.112 0.417 0.456 RESID 77 (L): 2.251 -0.174 1.660 1.012 0.613 0.084 RESID 78 (I): 3.887 -0.432 -1.623 3.668 -0.069 0.252 RESID 79 (A): -7.024 0.215 -0.732 -1.873 0.703 -0.143 RESID 80 (S): -0.342 0.004 -0.281 0.230 -0.296 -0.290 RESID 81 (K): 5.127 -0.124 0.945 -0.979 -2.253 0.148 RESID 82 (K): -0.089 0.352 0.990 2.285 1.988 0.594 RESID 83 (D): -3.145 0.087 -1.987 0.523 -0.729 0.353 RESID 84 (L): -0.909 1.080 -0.849 1.321 1.918 0.163 RESID 85 (F): -2.639 0.217 -1.554 -0.690 4.976 0.232 RESID 86 (V): 2.466 -0.727 -0.771 3.183 -2.105 0.861 RESID 87 (H): 3.742 -0.329 1.996 2.409 1.281 0.578 RESID 88 (S): -9.468 -0.693 -1.337 -0.224 0.029 -1.119 RESID 89 (I): -2.962 -0.280 1.258 0.646 -2.234 -0.806 RESID 90 (D): 1.189 -0.592 -1.938 1.231 0.764 0.328 RESID 91 (S): -3.980 0.192 -0.953 0.490 3.938 0.036 RESID 92 (E): 2.287 0.127 -0.276 -0.632 1.004 0.909 RESID 93 (V): -1.272 0.183 ----- -0.600 -0.706 0.393 RESID 96 (K): ----- -0.450 1.036 6.787 -0.877 ----- RESID 97 (K): 0.584 -0.297 0.161 0.459 -0.934 -0.059 RESID 98 (E): -4.873 -0.206 0.894 1.042 1.717 -0.537 RESID 99 (A): 0.282 -0.300 1.076 0.910 0.681 0.342 RESID 100 (Q): -2.712 -0.216 ----- 0.848 -1.575 -0.079 RESID 101 (Q): -3.341 0.144 1.139 -0.009 1.576 -0.317 RESID 102 (I): -2.355 -0.235 2.224 0.300 -1.110 0.222 RESID 103 (R): -0.096 -0.289 0.018 0.272 -0.421 0.083 RESID 104 (E): 2.133 -0.082 -0.356 -0.475 0.623 -0.240 DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 92 Average Difference: 0.437 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 100 Average Difference: 0.068 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 92 Average Difference: -0.269 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 96 Average Difference: -0.400 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 90 Average Difference: -0.312 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 92 Average Difference: -0.113 +/- 0.585 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.496 -0.175 RESID 6 (T): C 174.339 174.339 174.326 0.013 RESID 6 (T): CA 62.139 62.139 61.679 0.460 RESID 6 (T): CB 69.788 69.788 69.809 -0.021 RESID 7 (K): N 124.350 124.350 121.243 3.107 RESID 7 (K): HA 4.265 4.265 4.056 0.209 RESID 7 (K): C 176.341 176.341 175.785 0.556 RESID 7 (K): CA 56.980 56.980 57.275 -0.295 RESID 7 (K): CB 33.110 33.110 32.674 0.436 RESID 7 (K): H 8.320 8.320 8.274 0.046 RESID 8 (K): N 123.170 123.170 122.467 0.703 RESID 8 (K): HA 4.253 4.253 4.439 -0.186 RESID 8 (K): C 176.083 176.083 175.922 0.161 RESID 8 (K): CA 56.450 56.450 55.368 1.082 RESID 8 (K): CB 33.480 33.480 33.919 -0.439 RESID 8 (K): H 8.340 8.340 8.187 0.153 RESID 9 (Q): N 123.010 123.010 121.239 1.771 RESID 9 (Q): HA 4.289 4.289 4.386 -0.097 RESID 9 (Q): C 174.914 174.914 175.362 -0.448 RESID 9 (Q): CA 56.520 56.520 56.706 -0.186 RESID 9 (Q): CB 30.790 30.790 29.547 1.243 RESID 9 (Q): H 8.440 8.440 8.793 -0.353 RESID 10 (Q): N 121.180 121.180 119.814 1.366 RESID 10 (Q): HA 4.769 4.769 4.785 -0.016 RESID 10 (Q): C 175.865 175.865 174.411 1.454 RESID 10 (Q): CA 55.580 55.580 55.060 0.520 RESID 10 (Q): CB 29.630 29.630 30.047 -0.418 RESID 10 (Q): H 8.170 8.170 8.284 -0.114 RESID 11 (Y): N 120.110 120.110 123.488 -3.378 RESID 11 (Y): HA 4.769 4.769 4.720 0.049 RESID 11 (Y): C 174.319 174.319 173.611 0.708 RESID 11 (Y): CA 58.490 58.490 57.503 0.987 RESID 11 (Y): CB 39.350 39.350 42.436 -3.086 RESID 11 (Y): H 8.470 8.470 8.738 -0.268 RESID 12 (V): N 117.030 117.030 121.719 -4.689 RESID 12 (V): HA 4.793 4.793 5.463 -0.670 RESID 12 (V): C 174.636 174.636 174.250 0.386 RESID 12 (V): CA 60.730 60.730 60.371 0.359 RESID 12 (V): CB 34.790 34.790 35.337 -0.547 RESID 12 (V): H 7.590 7.590 8.304 -0.714 RESID 13 (T): N 121.770 121.770 122.650 -0.880 RESID 13 (T): HA 4.615 4.615 4.722 -0.107 RESID 13 (T): C 173.030 173.030 172.221 0.809 RESID 13 (T): CA 61.540 61.540 61.528 0.012 RESID 13 (T): CB 71.050 71.050 70.936 0.114 RESID 13 (T): H 8.620 8.620 8.825 -0.205 RESID 14 (I): N 126.190 126.190 125.926 0.264 RESID 14 (I): HA 4.781 4.781 4.800 -0.019 RESID 14 (I): C 175.112 175.112 174.970 0.142 RESID 14 (I): CA 61.120 61.120 60.359 0.760 RESID 14 (I): CB 40.340 40.340 41.538 -1.198 RESID 14 (I): H 8.890 8.890 8.550 0.340 RESID 15 (K): N 127.020 127.020 128.037 -1.017 RESID 15 (K): HA 4.734 4.734 4.692 0.042 RESID 15 (K): C 175.409 175.409 175.065 0.344 RESID 15 (K): CA 54.740 54.740 55.583 -0.843 RESID 15 (K): CB 35.430 35.430 34.254 1.176 RESID 15 (K): H 8.850 8.850 9.142 -0.292 RESID 16 (G): N 112.120 112.120 112.565 -0.445 RESID 16 (G): C 172.566 172.566 173.433 -0.867 RESID 16 (G): CA 45.560 45.560 45.077 0.484 RESID 16 (G): H 8.870 8.870 8.604 0.266 RESID 17 (T): N 114.520 114.520 115.234 -0.714 RESID 17 (T): HA 4.753 4.753 4.457 0.296 RESID 17 (T): CA 60.360 60.360 61.755 -1.395 RESID 17 (T): CB 72.040 72.040 69.535 2.505 RESID 17 (T): H 8.380 8.380 7.630 0.750 RESID 19 (N): HA 4.778 4.778 4.845 -0.067 RESID 19 (N): C 174.616 174.616 174.795 -0.179 RESID 19 (N): CA 53.700 53.700 52.035 1.665 RESID 19 (N): CB 39.018 39.018 42.288 -3.270 RESID 20 (G): N 108.600 108.600 108.413 0.187 RESID 20 (G): C 172.297 172.297 173.265 -0.968 RESID 20 (G): CA 46.310 46.310 46.057 0.253 RESID 20 (G): H 7.590 7.590 8.586 -0.996 RESID 21 (L): N 123.210 123.210 121.558 1.652 RESID 21 (L): HA 5.015 5.015 4.773 0.242 RESID 21 (L): C 176.202 176.202 175.144 1.058 RESID 21 (L): CA 54.090 54.090 54.732 -0.642 RESID 21 (L): CB 45.940 45.940 43.593 2.347 RESID 21 (L): H 8.760 8.760 8.222 0.538 RESID 22 (T): N 120.430 120.430 123.906 -3.476 RESID 22 (T): HA 5.191 5.191 4.840 0.351 RESID 22 (T): C 172.852 172.852 173.305 -0.453 RESID 22 (T): CA 61.850 61.850 62.170 -0.321 RESID 22 (T): CB 69.800 69.800 68.951 0.849 RESID 22 (T): H 9.150 9.150 8.504 0.646 RESID 23 (L): N 127.110 127.110 123.982 3.128 RESID 23 (L): HA 4.910 4.910 5.458 -0.548 RESID 23 (L): C 174.200 174.200 174.533 -0.333 RESID 23 (L): CA 52.770 52.770 53.220 -0.450 RESID 23 (L): CB 44.220 44.220 45.403 -1.183 RESID 23 (L): H 8.870 8.870 8.264 0.606 RESID 24 (H): N 124.600 124.600 122.351 2.249 RESID 24 (H): HA 4.875 4.875 5.423 -0.548 RESID 24 (H): C 174.033 174.033 173.103 0.930 RESID 24 (H): CA 56.000 56.000 54.835 1.165 RESID 24 (H): CB 30.400 30.400 33.351 -2.951 RESID 24 (H): H 9.160 9.160 9.321 -0.161 RESID 25 (L): N 125.950 125.950 128.212 -2.262 RESID 25 (L): HA 4.382 4.382 4.905 -0.523 RESID 25 (L): C 175.806 175.806 173.945 1.861 RESID 25 (L): CA 53.250 53.250 54.322 -1.072 RESID 25 (L): CB 41.030 41.030 45.484 -4.455 RESID 25 (L): H 8.420 8.420 8.727 -0.307 RESID 26 (D): N 126.170 126.170 126.247 -0.077 RESID 26 (D): HA 4.344 4.344 5.119 -0.775 RESID 26 (D): C 176.302 176.302 174.619 1.683 RESID 26 (D): CA 56.480 56.480 53.217 3.263 RESID 26 (D): CB 43.880 43.880 42.693 1.187 RESID 26 (D): H 8.630 8.630 8.557 0.073 RESID 27 (D): N 122.430 122.430 119.784 2.646 RESID 27 (D): HA 4.540 4.540 4.859 -0.319 RESID 27 (D): C 176.381 176.381 174.365 2.016 RESID 27 (D): CA 54.060 54.060 54.281 -0.221 RESID 27 (D): CB 40.820 40.820 42.854 -2.034 RESID 27 (D): H 8.150 8.150 8.005 0.145 RESID 28 (A): N 123.520 123.520 126.855 -3.335 RESID 28 (A): HA 4.600 4.600 5.228 -0.628 RESID 28 (A): C 178.324 178.324 177.885 0.439 RESID 28 (A): CA 52.860 52.860 50.248 2.612 RESID 28 (A): CB 20.790 20.790 20.413 0.377 RESID 28 (A): H 8.480 8.480 9.017 -0.537 RESID 29 (C): N 115.580 115.580 120.099 -4.519 RESID 29 (C): HA 4.680 4.680 4.037 0.643 RESID 29 (C): C 174.696 174.696 173.740 0.956 RESID 29 (C): CA 56.060 56.060 59.622 -3.562 RESID 29 (C): CB 29.050 29.050 25.555 3.495 RESID 29 (C): H 7.510 7.510 8.913 -1.403 RESID 30 (S): N 119.090 119.090 113.536 5.554 RESID 30 (S): HA 4.500 4.500 4.291 0.209 RESID 30 (S): CA 58.370 58.370 56.325 2.045 RESID 30 (S): CB 64.170 64.170 64.996 -0.826 RESID 30 (S): H 9.170 9.170 7.749 1.421 RESID 31 (F): HA 4.041 4.041 4.550 -0.509 RESID 31 (F): C 176.440 176.440 176.505 -0.065 RESID 31 (F): CA 62.491 62.491 58.162 4.329 RESID 31 (F): CB 39.018 39.018 38.503 0.515 RESID 32 (D): N 116.020 116.020 123.846 -7.826 RESID 32 (D): HA 4.139 4.139 4.567 -0.428 RESID 32 (D): C 178.978 178.978 177.120 1.858 RESID 32 (D): CA 57.670 57.670 54.873 2.797 RESID 32 (D): CB 40.290 40.290 40.065 0.225 RESID 32 (D): H 8.370 8.370 8.763 -0.393 RESID 33 (E): N 120.170 120.170 120.697 -0.527 RESID 33 (E): HA 4.149 4.149 4.072 0.077 RESID 33 (E): C 179.256 179.256 178.237 1.019 RESID 33 (E): CA 58.810 58.810 59.169 -0.359 RESID 33 (E): CB 29.510 29.510 28.993 0.517 RESID 33 (E): H 7.560 7.560 8.891 -1.331 RESID 34 (L): N 121.930 121.930 118.609 3.321 RESID 34 (L): HA 3.755 3.755 4.168 -0.413 RESID 34 (L): C 178.205 178.205 179.051 -0.846 RESID 34 (L): CA 57.910 57.910 56.404 1.506 RESID 34 (L): CB 41.980 41.980 41.689 0.291 RESID 34 (L): H 7.730 7.730 7.849 -0.119 RESID 35 (L): N 118.190 118.190 120.946 -2.756 RESID 35 (L): HA 3.575 3.575 4.255 -0.680 RESID 35 (L): C 179.295 179.295 177.898 1.397 RESID 35 (L): CA 57.990 57.990 57.518 0.472 RESID 35 (L): CB 40.900 40.900 42.705 -1.805 RESID 35 (L): H 7.880 7.880 7.847 0.033 RESID 36 (D): N 118.760 118.760 119.601 -0.841 RESID 36 (D): HA 4.308 4.308 4.316 -0.008 RESID 36 (D): C 178.819 178.819 178.624 0.195 RESID 36 (D): CA 57.570 57.570 58.089 -0.519 RESID 36 (D): CB 41.500 41.500 40.650 0.850 RESID 36 (D): H 7.580 7.580 8.658 -1.078 RESID 37 (G): N 107.520 107.520 107.659 -0.139 RESID 37 (G): C 176.678 176.678 176.241 0.437 RESID 37 (G): CA 47.340 47.340 47.504 -0.164 RESID 37 (G): H 8.210 8.210 8.400 -0.190 RESID 38 (L): N 123.680 123.680 122.213 1.467 RESID 38 (L): HA 4.007 4.007 4.056 -0.049 RESID 38 (L): C 177.769 177.769 178.624 -0.855 RESID 38 (L): CA 57.970 57.970 57.726 0.244 RESID 38 (L): CB 42.250 42.250 41.810 0.440 RESID 38 (L): H 8.800 8.800 7.669 1.131 RESID 39 (Q): N 118.840 118.840 119.924 -1.084 RESID 39 (Q): HA 3.887 3.887 3.844 0.043 RESID 39 (Q): C 178.443 178.443 178.289 0.154 RESID 39 (Q): CA 59.450 59.450 59.427 0.023 RESID 39 (Q): CB 28.400 28.400 28.405 -0.005 RESID 39 (Q): H 8.460 8.460 8.445 0.015 RESID 40 (N): N 116.110 116.110 118.266 -2.156 RESID 40 (N): HA 4.488 4.488 4.406 0.082 RESID 40 (N): C 177.491 177.491 177.741 -0.250 RESID 40 (N): CA 56.330 56.330 56.014 0.316 RESID 40 (N): CB 39.230 39.230 38.709 0.521 RESID 40 (N): H 7.810 7.810 8.310 -0.500 RESID 41 (M): N 119.840 119.840 120.452 -0.612 RESID 41 (M): HA 4.344 4.344 4.165 0.179 RESID 41 (M): C 177.551 177.551 178.088 -0.537 RESID 41 (M): CA 58.140 58.140 57.862 0.278 RESID 41 (M): CB 32.600 32.600 32.502 0.097 RESID 41 (M): H 8.060 8.060 7.930 0.130 RESID 42 (L): N 116.680 116.680 118.062 -1.382 RESID 42 (L): HA 4.236 4.236 4.019 0.217 RESID 42 (L): C 177.055 177.055 179.376 -2.321 RESID 42 (L): CA 55.850 55.850 57.698 -1.848 RESID 42 (L): CB 41.490 41.490 40.897 0.593 RESID 42 (L): H 8.280 8.280 8.749 -0.469 RESID 43 (S): N 113.420 113.420 113.923 -0.503 RESID 43 (S): HA 4.452 4.452 4.269 0.183 RESID 43 (S): C 174.755 174.755 175.029 -0.274 RESID 43 (S): CA 59.340 59.340 60.847 -1.507 RESID 43 (S): CB 63.580 63.580 62.806 0.775 RESID 43 (S): H 7.650 7.650 7.778 -0.128 RESID 44 (I): N 120.390 120.390 119.232 1.158 RESID 44 (I): HA 4.188 4.188 4.112 0.076 RESID 44 (I): C 176.440 176.440 176.856 -0.416 RESID 44 (I): CA 61.500 61.500 62.082 -0.582 RESID 44 (I): CB 38.640 38.640 39.179 -0.540 RESID 44 (I): H 7.590 7.590 7.549 0.041 RESID 45 (E): N 118.850 118.850 120.065 -1.215 RESID 45 (E): HA 4.272 4.272 4.123 0.149 RESID 45 (E): C 176.698 176.698 176.831 -0.133 RESID 45 (E): CA 61.950 61.950 58.980 2.970 RESID 45 (E): CB 29.840 29.840 30.969 -1.129 RESID 45 (E): H 8.200 8.200 8.218 -0.018 RESID 46 (Q): N 118.260 118.260 117.671 0.589 RESID 46 (Q): HA 4.212 4.212 4.532 -0.320 RESID 46 (Q): C 176.361 176.361 174.212 2.149 RESID 46 (Q): CA 56.770 56.770 55.416 1.354 RESID 46 (Q): CB 28.920 28.920 29.413 -0.493 RESID 46 (Q): H 8.270 8.270 7.950 0.320 RESID 47 (Y): N 117.690 117.690 119.729 -2.039 RESID 47 (Y): HA 4.701 4.701 4.913 -0.212 RESID 47 (Y): C 175.588 175.588 174.387 1.201 RESID 47 (Y): CA 58.290 58.290 56.291 2.000 RESID 47 (Y): CB 39.250 39.250 38.983 0.266 RESID 47 (Y): H 7.980 7.980 8.104 -0.124 RESID 48 (T): N 108.930 108.930 119.039 -10.109 RESID 48 (T): HA 4.464 4.464 4.481 -0.017 RESID 48 (T): C 176.381 176.381 174.115 2.266 RESID 48 (T): CA 61.150 61.150 61.393 -0.243 RESID 48 (T): CB 70.190 70.190 69.937 0.253 RESID 48 (T): H 7.570 7.570 8.281 -0.711 RESID 49 (D): N 121.350 121.350 125.039 -3.689 RESID 49 (D): HA 4.752 4.752 4.610 0.142 RESID 49 (D): C 177.015 177.015 176.377 0.638 RESID 49 (D): CA 53.710 53.710 54.644 -0.934 RESID 49 (D): CB 41.200 41.200 41.337 -0.137 RESID 49 (D): H 8.100 8.100 8.527 -0.427 RESID 50 (G): N 112.360 112.360 107.920 4.440 RESID 50 (G): C 175.449 175.449 174.007 1.442 RESID 50 (G): CA 46.000 46.000 45.037 0.963 RESID 50 (G): H 9.080 9.080 7.677 1.403 RESID 51 (K): N 119.510 119.510 117.835 1.675 RESID 51 (K): HA 4.200 4.200 4.055 0.145 RESID 51 (K): C 177.214 177.214 175.960 1.254 RESID 51 (K): CA 56.540 56.540 56.744 -0.204 RESID 51 (K): CB 31.420 31.420 30.548 0.872 RESID 51 (K): H 8.590 8.590 8.317 0.273 RESID 52 (G): N 108.180 108.180 105.496 2.684 RESID 52 (G): C 174.279 174.279 173.151 1.128 RESID 52 (G): CA 45.450 45.450 45.726 -0.276 RESID 52 (G): H 8.670 8.670 7.971 0.699 RESID 53 (Q): N 120.010 120.010 118.276 1.734 RESID 53 (Q): HA 4.440 4.440 4.321 0.119 RESID 53 (Q): C 175.001 175.001 174.823 0.178 RESID 53 (Q): CA 54.580 54.580 55.145 -0.565 RESID 53 (Q): CB 30.330 30.330 28.852 1.478 RESID 53 (Q): H 7.860 7.860 7.893 -0.033 RESID 54 (K): N 120.420 120.420 127.655 -7.235 RESID 54 (K): HA 4.704 4.704 4.922 -0.218 RESID 54 (K): C 176.753 176.753 175.815 0.938 RESID 54 (K): CA 55.830 55.830 55.539 0.291 RESID 54 (K): CB 33.850 33.850 33.632 0.218 RESID 54 (K): H 8.250 8.250 8.690 -0.440 RESID 55 (I): N 125.360 125.360 130.229 -4.869 RESID 55 (I): HA 4.169 4.169 4.592 -0.423 RESID 55 (I): C 174.405 174.405 174.668 -0.263 RESID 55 (I): CA 60.350 60.350 59.944 0.406 RESID 55 (I): CB 39.690 39.690 37.738 1.952 RESID 55 (I): H 9.050 9.050 9.231 -0.181 RESID 56 (S): N 121.850 121.850 121.878 -0.028 RESID 56 (S): HA 4.480 4.480 4.898 -0.418 RESID 56 (S): C 174.105 174.105 174.120 -0.015 RESID 56 (S): CA 57.410 57.410 56.198 1.212 RESID 56 (S): CB 64.080 64.080 63.220 0.860 RESID 56 (S): H 8.330 8.330 8.192 0.138 RESID 57 (V): N 123.190 123.190 126.978 -3.788 RESID 57 (V): HA 4.861 4.861 4.032 0.829 RESID 57 (V): C 174.869 174.869 174.776 0.093 RESID 57 (V): CA 61.130 61.130 61.572 -0.442 RESID 57 (V): CB 33.600 33.600 30.204 3.396 RESID 57 (V): H 8.680 8.680 8.158 0.522 RESID 58 (H): N 129.590 129.590 126.821 2.769 RESID 58 (H): HA 5.076 5.076 4.752 0.324 RESID 58 (H): C 174.351 174.351 174.553 -0.202 RESID 58 (H): CA 54.420 54.420 54.033 0.387 RESID 58 (H): CB 31.720 31.720 28.757 2.963 RESID 58 (H): H 9.050 9.050 8.368 0.682 RESID 59 (V): N 125.260 125.260 119.556 5.704 RESID 59 (V): HA 4.408 4.408 4.293 0.115 RESID 59 (V): C 174.460 174.460 175.121 -0.661 RESID 59 (V): CA 62.370 62.370 61.508 0.862 RESID 59 (V): CB 32.760 32.760 30.675 2.085 RESID 59 (V): H 8.800 8.800 7.836 0.964 RESID 60 (K): N 128.520 128.520 127.406 1.114 RESID 60 (K): HA 4.909 4.909 4.544 0.365 RESID 60 (K): C 175.825 175.825 176.151 -0.326 RESID 60 (K): CA 54.450 54.450 53.981 0.469 RESID 60 (K): CB 32.490 32.490 30.347 2.143 RESID 60 (K): H 9.040 9.040 8.708 0.332 RESID 61 (L): N 121.430 121.430 121.215 0.215 RESID 61 (L): HA 4.527 4.527 4.523 0.004 RESID 61 (L): C 178.910 178.910 178.086 0.824 RESID 61 (L): CA 54.410 54.410 55.509 -1.099 RESID 61 (L): CB 44.330 44.330 42.481 1.849 RESID 61 (L): H 8.700 8.700 7.415 1.285 RESID 62 (G): N 110.520 110.520 106.966 3.554 RESID 62 (G): C 175.350 175.350 175.007 0.343 RESID 62 (G): CA 46.710 46.710 46.176 0.534 RESID 62 (G): H 9.060 9.060 8.122 0.938 RESID 63 (N): N 127.090 127.090 120.100 6.990 RESID 63 (N): HA 4.778 4.778 4.676 0.102 RESID 63 (N): C 174.214 174.214 175.417 -1.203 RESID 63 (N): CA 52.910 52.910 53.015 -0.105 RESID 63 (N): CB 38.100 38.100 36.893 1.207 RESID 63 (N): H 10.390 10.390 8.600 1.790 RESID 64 (R): N 121.850 121.850 121.329 0.521 RESID 64 (R): HA 4.265 4.265 4.110 0.155 RESID 64 (R): C 174.214 174.214 176.198 -1.984 RESID 64 (R): CA 56.330 56.330 57.348 -1.018 RESID 64 (R): CB 33.860 33.860 30.081 3.780 RESID 64 (R): H 7.520 7.520 7.285 0.235 RESID 65 (F): N 127.760 127.760 118.132 9.628 RESID 65 (F): HA 4.503 4.503 4.170 0.333 RESID 65 (F): C 176.508 176.508 174.057 2.451 RESID 65 (F): CA 56.760 56.760 58.288 -1.528 RESID 65 (F): CB 40.430 40.430 38.111 2.319 RESID 65 (F): H 8.580 8.580 7.983 0.597 RESID 66 (L): N 125.260 125.260 125.394 -0.134 RESID 66 (L): HA 4.288 4.288 4.532 -0.244 RESID 66 (L): C 176.508 176.508 175.608 0.900 RESID 66 (L): CA 53.080 53.080 52.740 0.340 RESID 66 (L): CB 43.170 43.170 45.171 -2.001 RESID 66 (L): H 8.040 8.040 7.658 0.382 RESID 67 (Y): N 120.480 120.480 122.936 -2.456 RESID 67 (Y): HA 4.515 4.515 4.348 0.167 RESID 67 (Y): C 177.791 177.791 176.327 1.464 RESID 67 (Y): CA 58.120 58.120 58.210 -0.090 RESID 67 (Y): CB 39.320 39.320 36.730 2.590 RESID 67 (Y): H 7.880 7.880 8.702 -0.822 RESID 68 (K): N 125.020 125.020 124.080 0.940 RESID 68 (K): HA 4.034 4.034 3.802 0.232 RESID 68 (K): C 178.364 178.364 177.874 0.490 RESID 68 (K): CA 60.130 60.130 60.148 -0.018 RESID 68 (K): CB 32.150 32.150 32.370 -0.220 RESID 68 (K): H 9.120 9.120 7.948 1.172 RESID 69 (E): N 116.430 116.430 118.171 -1.741 RESID 69 (E): HA 4.133 4.133 3.987 0.146 RESID 69 (E): C 179.538 179.538 179.361 0.177 RESID 69 (E): CA 60.030 60.030 59.829 0.201 RESID 69 (E): CB 28.560 28.560 28.878 -0.318 RESID 69 (E): H 9.460 9.460 8.739 0.721 RESID 70 (Q): N 117.670 117.670 118.333 -0.663 RESID 70 (Q): HA 4.120 4.120 4.249 -0.129 RESID 70 (Q): C 177.955 177.955 178.738 -0.783 RESID 70 (Q): CA 57.950 57.950 58.770 -0.820 RESID 70 (Q): CB 29.290 29.290 28.668 0.622 RESID 70 (Q): H 7.000 7.000 7.783 -0.783 RESID 71 (E): N 120.850 120.850 118.636 2.214 RESID 71 (E): HA 3.668 3.668 4.158 -0.490 RESID 71 (E): C 179.429 179.429 178.596 0.833 RESID 71 (E): CA 60.620 60.620 58.134 2.486 RESID 71 (E): CB 29.660 29.660 29.038 0.622 RESID 71 (E): H 8.080 8.080 7.770 0.310 RESID 72 (E): N 119.670 119.670 120.816 -1.146 RESID 72 (E): HA 4.038 4.038 4.039 -0.001 RESID 72 (E): C 178.446 178.446 178.737 -0.291 RESID 72 (E): CA 59.690 59.690 59.411 0.279 RESID 72 (E): CB 29.350 29.350 29.865 -0.515 RESID 72 (E): H 8.390 8.390 8.435 -0.045 RESID 73 (Q): N 119.030 119.030 117.499 1.531 RESID 73 (Q): HA 4.110 4.110 4.286 -0.176 RESID 73 (Q): C 179.320 179.320 178.397 0.923 RESID 73 (Q): CA 59.470 59.470 58.407 1.063 RESID 73 (Q): CB 29.480 29.480 28.453 1.027 RESID 73 (Q): H 7.730 7.730 8.331 -0.601 RESID 74 (L): N 119.760 119.760 115.496 4.264 RESID 74 (L): HA 3.918 3.918 4.331 -0.413 RESID 74 (L): C 177.818 177.818 178.999 -1.181 RESID 74 (L): CA 58.720 58.720 57.425 1.295 RESID 74 (L): CB 42.890 42.890 41.572 1.318 RESID 74 (L): H 8.290 8.290 7.433 0.857 RESID 75 (T): N 113.520 113.520 117.241 -3.721 RESID 75 (T): HA 3.680 3.680 3.997 -0.317 RESID 75 (T): C 176.480 176.480 176.098 0.382 RESID 75 (T): CA 66.990 66.990 67.220 -0.230 RESID 75 (T): CB 68.640 68.640 68.408 0.232 RESID 75 (T): H 8.450 8.450 7.443 1.007 RESID 76 (E): N 121.340 121.340 121.638 -0.298 RESID 76 (E): HA 4.014 4.014 3.971 0.043 RESID 76 (E): C 178.965 178.965 178.581 0.384 RESID 76 (E): CA 59.190 59.190 59.329 -0.139 RESID 76 (E): CB 29.590 29.590 29.256 0.334 RESID 76 (E): H 8.330 8.330 8.171 0.159 RESID 77 (L): N 120.170 120.170 119.546 0.624 RESID 77 (L): HA 3.955 3.955 4.079 -0.124 RESID 77 (L): C 180.057 180.057 178.716 1.341 RESID 77 (L): CA 58.510 58.510 58.130 0.380 RESID 77 (L): CB 42.716 42.716 41.861 0.855 RESID 77 (L): H 7.560 7.560 7.497 0.063 RESID 78 (I): N 119.930 119.930 117.555 2.375 RESID 78 (I): HA 3.429 3.429 3.872 -0.443 RESID 78 (I): C 176.043 176.043 177.646 -1.603 RESID 78 (I): CA 65.740 65.740 63.025 2.715 RESID 78 (I): CB 37.960 37.960 38.073 -0.113 RESID 78 (I): H 7.740 7.740 7.525 0.215 RESID 79 (A): N 116.940 116.940 123.795 -6.855 RESID 79 (A): HA 4.229 4.229 4.047 0.182 RESID 79 (A): C 178.719 178.719 179.650 -0.931 RESID 79 (A): CA 53.390 53.390 55.215 -1.825 RESID 79 (A): CB 18.500 18.500 17.908 0.592 RESID 79 (A): H 8.210 8.210 8.529 -0.319 RESID 80 (S): N 113.260 113.260 114.169 -0.909 RESID 80 (S): HA 4.253 4.253 4.279 -0.026 RESID 80 (S): C 174.869 174.869 174.964 -0.095 RESID 80 (S): CA 60.550 60.550 60.722 -0.172 RESID 80 (S): CB 63.130 63.130 63.337 -0.207 RESID 80 (S): H 7.600 7.600 8.172 -0.572 RESID 81 (K): N 123.510 123.510 117.405 6.105 RESID 81 (K): HA 4.527 4.527 4.653 -0.126 RESID 81 (K): C 176.289 176.289 175.491 0.798 RESID 81 (K): CA 54.000 54.000 54.976 -0.976 RESID 81 (K): CB 30.440 30.440 32.093 -1.653 RESID 81 (K): H 7.690 7.690 7.674 0.016 RESID 82 (K): N 120.760 120.760 121.269 -0.509 RESID 82 (K): HA 4.539 4.539 4.200 0.339 RESID 82 (K): C 176.835 176.835 175.745 1.090 RESID 82 (K): CA 59.090 59.090 56.843 2.247 RESID 82 (K): CB 32.330 32.330 30.275 2.055 RESID 82 (K): H 8.190 8.190 7.667 0.523 RESID 83 (D): N 117.280 117.280 120.529 -3.249 RESID 83 (D): HA 4.659 4.659 4.493 0.166 RESID 83 (D): C 174.460 174.460 175.945 -1.485 RESID 83 (D): CA 55.390 55.390 55.398 -0.008 RESID 83 (D): CB 40.680 40.680 41.325 -0.645 RESID 83 (D): H 8.670 8.670 8.433 0.237 RESID 84 (L): N 117.780 117.780 118.661 -0.881 RESID 84 (L): HA 5.100 5.100 4.235 0.865 RESID 84 (L): C 176.753 176.753 176.797 -0.044 RESID 84 (L): CA 54.560 54.560 53.667 0.893 RESID 84 (L): CB 43.690 43.690 42.665 1.025 RESID 84 (L): H 7.640 7.640 7.341 0.299 RESID 85 (F): N 117.610 117.610 120.491 -2.881 RESID 85 (F): HA 4.754 4.754 4.425 0.329 RESID 85 (F): C 173.204 173.204 174.501 -1.297 RESID 85 (F): CA 56.400 56.400 57.780 -1.380 RESID 85 (F): CB 42.000 42.000 37.169 4.830 RESID 85 (F): H 8.280 8.280 8.350 -0.070 RESID 86 (V): N 123.600 123.600 121.602 1.998 RESID 86 (V): HA 3.882 3.882 4.622 -0.740 RESID 86 (V): C 174.651 174.651 174.814 -0.163 RESID 86 (V): CA 63.640 63.640 60.504 3.136 RESID 86 (V): CB 31.440 31.440 33.311 -1.871 RESID 86 (V): H 8.880 8.880 7.716 1.164 RESID 87 (H): N 130.690 130.690 127.590 3.100 RESID 87 (H): HA 4.420 4.420 4.887 -0.467 RESID 87 (H): C 175.497 175.497 173.994 1.503 RESID 87 (H): CA 58.090 58.090 54.977 3.113 RESID 87 (H): CB 32.870 32.870 32.051 0.819 RESID 87 (H): H 9.320 9.320 9.060 0.260 RESID 88 (S): N 109.280 109.280 121.350 -12.070 RESID 88 (S): HA 4.503 4.503 5.024 -0.521 RESID 88 (S): C 172.248 172.248 173.276 -1.028 RESID 88 (S): CA 57.560 57.560 57.972 -0.412 RESID 88 (S): CB 64.890 64.890 64.371 0.519 RESID 88 (S): H 7.370 7.370 8.733 -1.363 RESID 89 (I): N 122.260 122.260 126.114 -3.854 RESID 89 (I): HA 4.265 4.265 4.536 -0.271 RESID 89 (I): C 174.569 174.569 173.175 1.394 RESID 89 (I): CA 61.110 61.110 60.354 0.756 RESID 89 (I): CB 39.960 39.960 40.927 -0.967 RESID 89 (I): H 8.400 8.400 9.099 -0.699 RESID 90 (D): N 126.690 126.690 127.037 -0.347 RESID 90 (D): HA 5.064 5.064 5.588 -0.524 RESID 90 (D): C 174.469 174.469 176.524 -2.055 RESID 90 (D): CA 53.600 53.600 51.901 1.699 RESID 90 (D): CB 44.230 44.230 42.783 1.447 RESID 90 (D): H 8.800 8.800 8.502 0.298 RESID 91 (S): N 116.760 116.760 114.475 2.285 RESID 91 (S): HA 4.781 4.781 4.642 0.139 RESID 91 (S): C 173.164 173.164 173.622 -0.458 RESID 91 (S): CA 57.430 57.430 57.599 -0.169 RESID 91 (S): CB 65.250 65.250 62.605 2.645 RESID 91 (S): H 8.500 8.500 8.493 0.007 RESID 92 (E): N 123.420 123.420 121.129 2.291 RESID 92 (E): HA 4.355 4.355 4.148 0.207 RESID 92 (E): C 176.419 176.419 175.664 0.755 RESID 92 (E): CA 56.250 56.250 56.669 -0.419 RESID 92 (E): CB 30.730 30.730 30.089 0.641 RESID 92 (E): H 8.620 8.620 7.732 0.888 RESID 93 (V): N 122.090 122.090 122.731 -0.641 RESID 93 (V): HA 4.105 4.105 4.292 -0.187 RESID 93 (V): CA 62.240 62.240 61.377 0.863 RESID 93 (V): CB 32.860 32.860 33.810 -0.950 RESID 93 (V): H 8.220 8.220 8.240 -0.020 RESID 96 (K): HA 4.079 4.079 4.543 -0.464 RESID 96 (K): C 176.053 176.053 175.397 0.656 RESID 96 (K): CA 62.497 62.497 55.336 7.161 RESID 96 (K): CB 32.776 32.776 34.748 -1.972 RESID 97 (K): N 126.170 126.170 122.569 3.601 RESID 97 (K): HA 4.300 4.300 4.431 -0.131 RESID 97 (K): C 176.665 176.665 176.204 0.461 RESID 97 (K): CA 56.730 56.730 55.606 1.124 RESID 97 (K): CB 33.020 33.020 33.467 -0.447 RESID 97 (K): H 8.500 8.500 8.331 0.169 RESID 98 (E): N 122.020 122.020 120.022 1.998 RESID 98 (E): HA 4.226 4.226 4.252 -0.026 RESID 98 (E): C 176.382 176.382 176.115 0.267 RESID 98 (E): CA 56.890 56.890 57.048 -0.158 RESID 98 (E): CB 30.410 30.410 29.910 0.500 RESID 98 (E): H 8.470 8.470 8.592 -0.122 RESID 99 (A): N 124.770 124.770 128.120 -3.350 RESID 99 (A): HA 4.281 4.281 4.357 -0.076 RESID 99 (A): C 177.723 177.723 176.541 1.182 RESID 99 (A): CA 52.880 52.880 51.750 1.130 RESID 99 (A): CB 19.320 19.320 19.385 -0.065 RESID 99 (A): H 8.310 8.310 8.177 0.133 RESID 100 (Q): N 119.190 119.190 120.871 -1.681 RESID 100 (Q): HA 4.266 4.266 4.296 -0.030 RESID 100 (Q): CA 56.000 56.000 55.816 0.184 RESID 100 (Q): CB 29.970 29.970 29.522 0.448 RESID 100 (Q): H 8.280 8.280 8.073 0.207 RESID 101 (Q): N 120.421 120.421 126.017 -5.596 RESID 101 (Q): HA 4.650 4.650 4.375 0.275 RESID 101 (Q): C 175.725 175.725 175.010 0.715 RESID 101 (Q): CA 56.073 56.073 55.636 0.437 RESID 101 (Q): CB 29.524 29.524 28.241 1.283 RESID 101 (Q): H 8.114 8.114 8.614 -0.500 RESID 102 (I): N 122.940 122.940 124.791 -1.851 RESID 102 (I): HA 4.119 4.119 4.388 -0.269 RESID 102 (I): C 175.916 175.916 174.570 1.346 RESID 102 (I): CA 61.260 61.260 61.635 -0.375 RESID 102 (I): CB 38.790 38.790 38.925 -0.135 RESID 102 (I): H 8.240 8.240 7.902 0.338 RESID 103 (R): N 125.780 125.780 127.491 -1.711 RESID 103 (R): HA 4.369 4.369 4.673 -0.304 RESID 103 (R): C 175.752 175.752 176.005 -0.253 RESID 103 (R): CA 55.940 55.940 55.663 0.277 RESID 103 (R): CB 31.340 31.340 30.983 0.357 RESID 103 (R): H 8.400 8.400 8.592 -0.192 RESID 104 (E): N 123.840 123.840 124.951 -1.111 RESID 104 (E): HA 4.296 4.296 4.354 -0.058 RESID 104 (E): C 175.314 175.314 176.123 -0.809 RESID 104 (E): CA 56.430 56.430 56.465 -0.035 RESID 104 (E): CB 30.560 30.560 29.116 1.444 RESID 104 (E): H 8.510 8.510 8.815 -0.305 N HA C CA CB H RESID 7 (K): 3.107 0.209 0.556 -0.295 0.436 0.046 RESID 8 (K): 0.703 -0.186 0.161 1.082 -0.439 0.153 RESID 9 (Q): 1.771 -0.097 -0.448 -0.186 1.243 -0.353 RESID 10 (Q): 1.366 -0.016 1.454 0.520 -0.418 -0.114 RESID 11 (Y): -3.378 0.049 0.708 0.987 -3.086 -0.268 RESID 12 (V): -4.689 -0.670 0.386 0.359 -0.547 -0.714 RESID 13 (T): -0.880 -0.107 0.809 0.012 0.114 -0.205 RESID 14 (I): 0.264 -0.019 0.142 0.760 -1.198 0.340 RESID 15 (K): -1.017 0.042 0.344 -0.843 1.176 -0.292 RESID 16 (G): -0.445 ----- -0.867 0.484 ----- 0.266 RESID 17 (T): -0.714 0.296 ----- -1.395 2.505 0.750 RESID 19 (N): ----- -0.067 -0.179 1.665 -3.270 ----- RESID 20 (G): 0.187 ----- -0.968 0.253 ----- -0.996 RESID 21 (L): 1.652 0.242 1.058 -0.642 2.347 0.538 RESID 22 (T): -3.476 0.351 -0.453 -0.321 0.849 0.646 RESID 23 (L): 3.128 -0.548 -0.333 -0.450 -1.183 0.606 RESID 24 (H): 2.249 -0.548 0.930 1.165 -2.951 -0.161 RESID 25 (L): -2.262 -0.523 1.861 -1.072 -4.455 -0.307 RESID 26 (D): -0.077 -0.775 1.683 3.263 1.187 0.073 RESID 27 (D): 2.646 -0.319 2.016 -0.221 -2.034 0.145 RESID 28 (A): -3.335 -0.628 0.439 2.612 0.377 -0.537 RESID 29 (C): -4.519 0.643 0.956 -3.562 3.495 -1.403 RESID 30 (S): 5.554 0.209 ----- 2.045 -0.826 1.421 RESID 31 (F): ----- -0.509 -0.065 4.329 0.515 ----- RESID 32 (D): -7.826 -0.428 1.858 2.797 0.225 -0.393 RESID 33 (E): -0.527 0.077 1.019 -0.359 0.517 -1.331 RESID 34 (L): 3.321 -0.413 -0.846 1.506 0.291 -0.119 RESID 35 (L): -2.756 -0.680 1.397 0.472 -1.805 0.033 RESID 36 (D): -0.841 -0.008 0.195 -0.519 0.850 -1.078 RESID 37 (G): -0.139 ----- 0.437 -0.164 ----- -0.190 RESID 38 (L): 1.467 -0.049 -0.855 0.244 0.440 1.131 RESID 39 (Q): -1.084 0.043 0.154 0.023 -0.005 0.015 RESID 40 (N): -2.156 0.082 -0.250 0.316 0.521 -0.500 RESID 41 (M): -0.612 0.179 -0.537 0.278 0.097 0.130 RESID 42 (L): -1.382 0.217 -2.321 -1.848 0.593 -0.469 RESID 43 (S): -0.503 0.183 -0.274 -1.507 0.775 -0.128 RESID 44 (I): 1.158 0.076 -0.416 -0.582 -0.540 0.041 RESID 45 (E): -1.215 0.149 -0.133 2.970 -1.129 -0.018 RESID 46 (Q): 0.589 -0.320 2.149 1.354 -0.493 0.320 RESID 47 (Y): -2.039 -0.212 1.201 2.000 0.266 -0.124 RESID 48 (T): -10.109 -0.017 2.266 -0.243 0.253 -0.711 RESID 49 (D): -3.689 0.142 0.638 -0.934 -0.137 -0.427 RESID 50 (G): 4.440 ----- 1.442 0.963 ----- 1.403 RESID 51 (K): 1.675 0.145 1.254 -0.204 0.872 0.273 RESID 52 (G): 2.684 ----- 1.128 -0.276 ----- 0.699 RESID 53 (Q): 1.734 0.119 0.178 -0.565 1.478 -0.033 RESID 54 (K): -7.235 -0.218 0.938 0.291 0.218 -0.440 RESID 55 (I): -4.869 -0.423 -0.263 0.406 1.952 -0.181 RESID 56 (S): -0.028 -0.418 -0.015 1.212 0.860 0.138 RESID 57 (V): -3.788 0.829 0.093 -0.442 3.396 0.522 RESID 58 (H): 2.769 0.324 -0.202 0.387 2.963 0.682 RESID 59 (V): 5.704 0.115 -0.661 0.862 2.085 0.964 RESID 60 (K): 1.114 0.365 -0.326 0.469 2.143 0.332 RESID 61 (L): 0.215 0.004 0.824 -1.099 1.849 1.285 RESID 62 (G): 3.554 ----- 0.343 0.534 ----- 0.938 RESID 63 (N): 6.990 0.102 -1.203 -0.105 1.207 1.790 RESID 64 (R): 0.521 0.155 -1.984 -1.018 3.780 0.235 RESID 65 (F): 9.628 0.333 2.451 -1.528 2.319 0.597 RESID 66 (L): -0.134 -0.244 0.900 0.340 -2.001 0.382 RESID 67 (Y): -2.456 0.167 1.464 -0.090 2.590 -0.822 RESID 68 (K): 0.940 0.232 0.490 -0.018 -0.220 1.172 RESID 69 (E): -1.741 0.146 0.177 0.201 -0.318 0.721 RESID 70 (Q): -0.663 -0.129 -0.783 -0.820 0.622 -0.783 RESID 71 (E): 2.214 -0.490 0.833 2.486 0.622 0.310 RESID 72 (E): -1.146 -0.001 -0.291 0.279 -0.515 -0.045 RESID 73 (Q): 1.531 -0.176 0.923 1.063 1.027 -0.601 RESID 74 (L): 4.264 -0.413 -1.181 1.295 1.318 0.857 RESID 75 (T): -3.721 -0.317 0.382 -0.230 0.232 1.007 RESID 76 (E): -0.298 0.043 0.384 -0.139 0.334 0.159 RESID 77 (L): 0.624 -0.124 1.341 0.380 0.855 0.063 RESID 78 (I): 2.375 -0.443 -1.603 2.715 -0.113 0.215 RESID 79 (A): -6.855 0.182 -0.931 -1.825 0.592 -0.319 RESID 80 (S): -0.909 -0.026 -0.095 -0.172 -0.207 -0.572 RESID 81 (K): 6.105 -0.126 0.798 -0.976 -1.653 0.016 RESID 82 (K): -0.509 0.339 1.090 2.247 2.055 0.523 RESID 83 (D): -3.249 0.166 -1.485 -0.008 -0.645 0.237 RESID 84 (L): -0.881 0.865 -0.044 0.893 1.025 0.299 RESID 85 (F): -2.881 0.329 -1.297 -1.380 4.830 -0.070 RESID 86 (V): 1.998 -0.740 -0.163 3.136 -1.871 1.164 RESID 87 (H): 3.100 -0.467 1.503 3.113 0.819 0.260 RESID 88 (S): -12.070 -0.521 -1.028 -0.412 0.519 -1.363 RESID 89 (I): -3.854 -0.271 1.394 0.756 -0.967 -0.699 RESID 90 (D): -0.347 -0.524 -2.055 1.699 1.447 0.298 RESID 91 (S): 2.285 0.139 -0.458 -0.169 2.645 0.007 RESID 92 (E): 2.291 0.207 0.755 -0.419 0.641 0.888 RESID 93 (V): -0.641 -0.187 ----- 0.863 -0.950 -0.020 RESID 96 (K): ----- -0.464 0.656 7.161 -1.972 ----- RESID 97 (K): 3.601 -0.131 0.461 1.124 -0.447 0.169 RESID 98 (E): 1.998 -0.026 0.267 -0.158 0.500 -0.122 RESID 99 (A): -3.350 -0.076 1.182 1.130 -0.065 0.133 RESID 100 (Q): -1.681 -0.030 ----- 0.184 0.448 0.207 RESID 101 (Q): -5.596 0.275 0.715 0.437 1.283 -0.500 RESID 102 (I): -1.851 -0.269 1.346 -0.375 -0.135 0.338 RESID 103 (R): -1.711 -0.304 -0.253 0.277 0.357 -0.192 RESID 104 (E): -1.111 -0.058 -0.809 -0.035 1.444 -0.305 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 92 Average Difference: 0.323 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 100 Average Difference: 0.042 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 92 Average Difference: -0.266 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 96 Average Difference: -0.430 +/- 1.442 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 90 Average Difference: -0.375 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 92 Average Difference: -0.087 +/- 0.625 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.222 0.099 RESID 6 (T): C 174.339 174.339 174.409 -0.070 RESID 6 (T): CA 62.139 62.139 63.700 -1.561 RESID 6 (T): CB 69.788 69.788 69.224 0.564 RESID 7 (K): N 124.350 124.350 121.658 2.692 RESID 7 (K): HA 4.265 4.265 4.508 -0.243 RESID 7 (K): C 176.341 176.341 175.136 1.205 RESID 7 (K): CA 56.980 56.980 55.229 1.751 RESID 7 (K): CB 33.110 33.110 34.669 -1.559 RESID 7 (K): H 8.320 8.320 8.015 0.305 RESID 8 (K): N 123.170 123.170 120.882 2.288 RESID 8 (K): HA 4.253 4.253 4.548 -0.295 RESID 8 (K): C 176.083 176.083 176.107 -0.024 RESID 8 (K): CA 56.450 56.450 55.638 0.812 RESID 8 (K): CB 33.480 33.480 33.473 0.007 RESID 8 (K): H 8.340 8.340 8.380 -0.040 RESID 9 (Q): N 123.010 123.010 119.950 3.060 RESID 9 (Q): HA 4.289 4.289 4.381 -0.092 RESID 9 (Q): C 174.914 174.914 175.688 -0.774 RESID 9 (Q): CA 56.520 56.520 56.929 -0.409 RESID 9 (Q): CB 30.790 30.790 29.242 1.548 RESID 9 (Q): H 8.440 8.440 8.570 -0.130 RESID 10 (Q): N 121.180 121.180 119.244 1.936 RESID 10 (Q): HA 4.769 4.769 4.939 -0.170 RESID 10 (Q): C 175.865 175.865 175.215 0.650 RESID 10 (Q): CA 55.580 55.580 54.554 1.026 RESID 10 (Q): CB 29.630 29.630 30.358 -0.728 RESID 10 (Q): H 8.170 8.170 7.971 0.199 RESID 11 (Y): N 120.110 120.110 125.180 -5.070 RESID 11 (Y): HA 4.769 4.769 4.714 0.055 RESID 11 (Y): C 174.319 174.319 173.328 0.991 RESID 11 (Y): CA 58.490 58.490 57.826 0.664 RESID 11 (Y): CB 39.350 39.350 42.139 -2.789 RESID 11 (Y): H 8.470 8.470 8.929 -0.459 RESID 12 (V): N 117.030 117.030 126.019 -8.989 RESID 12 (V): HA 4.793 4.793 5.194 -0.401 RESID 12 (V): C 174.636 174.636 174.397 0.239 RESID 12 (V): CA 60.730 60.730 60.413 0.317 RESID 12 (V): CB 34.790 34.790 35.081 -0.291 RESID 12 (V): H 7.590 7.590 8.093 -0.503 RESID 13 (T): N 121.770 121.770 122.897 -1.127 RESID 13 (T): HA 4.615 4.615 4.630 -0.015 RESID 13 (T): C 173.030 173.030 172.123 0.907 RESID 13 (T): CA 61.540 61.540 62.229 -0.689 RESID 13 (T): CB 71.050 71.050 70.262 0.788 RESID 13 (T): H 8.620 8.620 8.632 -0.012 RESID 14 (I): N 126.190 126.190 126.092 0.098 RESID 14 (I): HA 4.781 4.781 5.008 -0.227 RESID 14 (I): C 175.112 175.112 174.764 0.348 RESID 14 (I): CA 61.120 61.120 59.833 1.287 RESID 14 (I): CB 40.340 40.340 41.909 -1.569 RESID 14 (I): H 8.890 8.890 8.565 0.325 RESID 15 (K): N 127.020 127.020 125.249 1.771 RESID 15 (K): HA 4.734 4.734 4.747 -0.013 RESID 15 (K): C 175.409 175.409 175.281 0.128 RESID 15 (K): CA 54.740 54.740 55.028 -0.288 RESID 15 (K): CB 35.430 35.430 36.284 -0.854 RESID 15 (K): H 8.850 8.850 8.921 -0.071 RESID 16 (G): N 112.120 112.120 108.507 3.613 RESID 16 (G): C 172.566 172.566 175.254 -2.688 RESID 16 (G): CA 45.560 45.560 46.271 -0.711 RESID 16 (G): H 8.870 8.870 8.592 0.278 RESID 17 (T): N 114.520 114.520 114.427 0.093 RESID 17 (T): HA 4.753 4.753 4.138 0.615 RESID 17 (T): CA 60.360 60.360 64.371 -4.011 RESID 17 (T): CB 72.040 72.040 68.570 3.470 RESID 17 (T): H 8.380 8.380 8.123 0.257 RESID 19 (N): HA 4.778 4.778 5.155 -0.377 RESID 19 (N): C 174.616 174.616 174.242 0.374 RESID 19 (N): CA 53.700 53.700 53.375 0.325 RESID 19 (N): CB 39.018 39.018 39.290 -0.272 RESID 20 (G): N 108.600 108.600 108.930 -0.330 RESID 20 (G): C 172.297 172.297 173.533 -1.236 RESID 20 (G): CA 46.310 46.310 45.852 0.458 RESID 20 (G): H 7.590 7.590 8.507 -0.917 RESID 21 (L): N 123.210 123.210 122.487 0.723 RESID 21 (L): HA 5.015 5.015 4.800 0.215 RESID 21 (L): C 176.202 176.202 174.226 1.976 RESID 21 (L): CA 54.090 54.090 55.482 -1.392 RESID 21 (L): CB 45.940 45.940 45.089 0.851 RESID 21 (L): H 8.760 8.760 8.367 0.393 RESID 22 (T): N 120.430 120.430 121.749 -1.319 RESID 22 (T): HA 5.191 5.191 4.835 0.356 RESID 22 (T): C 172.852 172.852 173.341 -0.489 RESID 22 (T): CA 61.850 61.850 61.310 0.539 RESID 22 (T): CB 69.800 69.800 69.033 0.767 RESID 22 (T): H 9.150 9.150 8.785 0.365 RESID 23 (L): N 127.110 127.110 122.797 4.313 RESID 23 (L): HA 4.910 4.910 5.431 -0.521 RESID 23 (L): C 174.200 174.200 174.408 -0.208 RESID 23 (L): CA 52.770 52.770 53.294 -0.524 RESID 23 (L): CB 44.220 44.220 45.285 -1.065 RESID 23 (L): H 8.870 8.870 8.301 0.569 RESID 24 (H): N 124.600 124.600 123.065 1.535 RESID 24 (H): HA 4.875 4.875 5.890 -1.015 RESID 24 (H): C 174.033 174.033 173.009 1.024 RESID 24 (H): CA 56.000 56.000 54.797 1.203 RESID 24 (H): CB 30.400 30.400 33.981 -3.581 RESID 24 (H): H 9.160 9.160 9.152 0.008 RESID 25 (L): N 125.950 125.950 128.335 -2.385 RESID 25 (L): HA 4.382 4.382 5.277 -0.895 RESID 25 (L): C 175.806 175.806 173.931 1.875 RESID 25 (L): CA 53.250 53.250 53.922 -0.672 RESID 25 (L): CB 41.030 41.030 46.483 -5.453 RESID 25 (L): H 8.420 8.420 8.305 0.116 RESID 26 (D): N 126.170 126.170 128.140 -1.970 RESID 26 (D): HA 4.344 4.344 5.037 -0.693 RESID 26 (D): C 176.302 176.302 174.136 2.166 RESID 26 (D): CA 56.480 56.480 54.207 2.273 RESID 26 (D): CB 43.880 43.880 42.721 1.159 RESID 26 (D): H 8.630 8.630 9.105 -0.475 RESID 27 (D): N 122.430 122.430 124.218 -1.788 RESID 27 (D): HA 4.540 4.540 4.813 -0.273 RESID 27 (D): C 176.381 176.381 173.784 2.597 RESID 27 (D): CA 54.060 54.060 53.662 0.398 RESID 27 (D): CB 40.820 40.820 44.537 -3.717 RESID 27 (D): H 8.150 8.150 7.829 0.321 RESID 28 (A): N 123.520 123.520 120.963 2.557 RESID 28 (A): HA 4.600 4.600 4.987 -0.387 RESID 28 (A): C 178.324 178.324 176.282 2.042 RESID 28 (A): CA 52.860 52.860 51.941 0.919 RESID 28 (A): CB 20.790 20.790 20.967 -0.177 RESID 28 (A): H 8.480 8.480 8.413 0.067 RESID 29 (C): N 115.580 115.580 116.445 -0.865 RESID 29 (C): HA 4.680 4.680 4.194 0.486 RESID 29 (C): C 174.696 174.696 174.006 0.690 RESID 29 (C): CA 56.060 56.060 59.111 -3.051 RESID 29 (C): CB 29.050 29.050 25.227 3.823 RESID 29 (C): H 7.510 7.510 8.775 -1.265 RESID 30 (S): N 119.090 119.090 114.054 5.036 RESID 30 (S): HA 4.500 4.500 4.365 0.135 RESID 30 (S): CA 58.370 58.370 57.071 1.300 RESID 30 (S): CB 64.170 64.170 65.120 -0.950 RESID 30 (S): H 9.170 9.170 7.721 1.449 RESID 31 (F): HA 4.041 4.041 4.704 -0.663 RESID 31 (F): C 176.440 176.440 176.450 -0.010 RESID 31 (F): CA 62.491 62.491 56.987 5.504 RESID 31 (F): CB 39.018 39.018 39.463 -0.445 RESID 32 (D): N 116.020 116.020 120.078 -4.058 RESID 32 (D): HA 4.139 4.139 4.661 -0.522 RESID 32 (D): C 178.978 178.978 176.895 2.083 RESID 32 (D): CA 57.670 57.670 53.190 4.480 RESID 32 (D): CB 40.290 40.290 39.922 0.368 RESID 32 (D): H 8.370 8.370 8.887 -0.517 RESID 33 (E): N 120.170 120.170 120.596 -0.426 RESID 33 (E): HA 4.149 4.149 4.051 0.098 RESID 33 (E): C 179.256 179.256 178.261 0.995 RESID 33 (E): CA 58.810 58.810 58.994 -0.184 RESID 33 (E): CB 29.510 29.510 28.798 0.712 RESID 33 (E): H 7.560 7.560 8.785 -1.225 RESID 34 (L): N 121.930 121.930 119.278 2.652 RESID 34 (L): HA 3.755 3.755 4.225 -0.470 RESID 34 (L): C 178.205 178.205 178.254 -0.049 RESID 34 (L): CA 57.910 57.910 57.003 0.907 RESID 34 (L): CB 41.980 41.980 42.103 -0.123 RESID 34 (L): H 7.730 7.730 8.204 -0.474 RESID 35 (L): N 118.190 118.190 119.922 -1.732 RESID 35 (L): HA 3.575 3.575 4.207 -0.632 RESID 35 (L): C 179.295 179.295 178.134 1.161 RESID 35 (L): CA 57.990 57.990 57.362 0.628 RESID 35 (L): CB 40.900 40.900 41.962 -1.062 RESID 35 (L): H 7.880 7.880 7.610 0.270 RESID 36 (D): N 118.760 118.760 120.094 -1.334 RESID 36 (D): HA 4.308 4.308 4.336 -0.028 RESID 36 (D): C 178.819 178.819 178.317 0.502 RESID 36 (D): CA 57.570 57.570 57.764 -0.194 RESID 36 (D): CB 41.500 41.500 40.586 0.914 RESID 36 (D): H 7.580 7.580 8.802 -1.222 RESID 37 (G): N 107.520 107.520 108.332 -0.812 RESID 37 (G): C 176.678 176.678 176.571 0.107 RESID 37 (G): CA 47.340 47.340 47.549 -0.209 RESID 37 (G): H 8.210 8.210 8.297 -0.087 RESID 38 (L): N 123.680 123.680 122.656 1.024 RESID 38 (L): HA 4.007 4.007 4.183 -0.176 RESID 38 (L): C 177.769 177.769 178.658 -0.889 RESID 38 (L): CA 57.970 57.970 56.512 1.458 RESID 38 (L): CB 42.250 42.250 40.803 1.446 RESID 38 (L): H 8.800 8.800 7.511 1.289 RESID 39 (Q): N 118.840 118.840 120.528 -1.688 RESID 39 (Q): HA 3.887 3.887 3.865 0.022 RESID 39 (Q): C 178.443 178.443 178.393 0.050 RESID 39 (Q): CA 59.450 59.450 59.781 -0.331 RESID 39 (Q): CB 28.400 28.400 28.643 -0.243 RESID 39 (Q): H 8.460 8.460 8.602 -0.142 RESID 40 (N): N 116.110 116.110 118.078 -1.968 RESID 40 (N): HA 4.488 4.488 4.471 0.017 RESID 40 (N): C 177.491 177.491 177.542 -0.051 RESID 40 (N): CA 56.330 56.330 56.558 -0.228 RESID 40 (N): CB 39.230 39.230 38.751 0.479 RESID 40 (N): H 7.810 7.810 8.645 -0.835 RESID 41 (M): N 119.840 119.840 120.790 -0.950 RESID 41 (M): HA 4.344 4.344 4.137 0.207 RESID 41 (M): C 177.551 177.551 178.193 -0.642 RESID 41 (M): CA 58.140 58.140 59.296 -1.156 RESID 41 (M): CB 32.600 32.600 32.833 -0.233 RESID 41 (M): H 8.060 8.060 7.747 0.313 RESID 42 (L): N 116.680 116.680 118.882 -2.202 RESID 42 (L): HA 4.236 4.236 4.013 0.223 RESID 42 (L): C 177.055 177.055 179.611 -2.556 RESID 42 (L): CA 55.850 55.850 57.876 -2.026 RESID 42 (L): CB 41.490 41.490 41.715 -0.225 RESID 42 (L): H 8.280 8.280 8.618 -0.338 RESID 43 (S): N 113.420 113.420 112.964 0.456 RESID 43 (S): HA 4.452 4.452 4.259 0.193 RESID 43 (S): C 174.755 174.755 175.486 -0.731 RESID 43 (S): CA 59.340 59.340 61.794 -2.454 RESID 43 (S): CB 63.580 63.580 63.263 0.317 RESID 43 (S): H 7.650 7.650 7.821 -0.171 RESID 44 (I): N 120.390 120.390 118.244 2.146 RESID 44 (I): HA 4.188 4.188 4.042 0.146 RESID 44 (I): C 176.440 176.440 176.519 -0.079 RESID 44 (I): CA 61.500 61.500 62.501 -1.001 RESID 44 (I): CB 38.640 38.640 38.445 0.195 RESID 44 (I): H 7.590 7.590 7.363 0.227 RESID 45 (E): N 118.850 118.850 120.028 -1.178 RESID 45 (E): HA 4.272 4.272 4.208 0.064 RESID 45 (E): C 176.698 176.698 177.056 -0.358 RESID 45 (E): CA 61.950 61.950 58.180 3.770 RESID 45 (E): CB 29.840 29.840 31.000 -1.160 RESID 45 (E): H 8.200 8.200 8.116 0.084 RESID 46 (Q): N 118.260 118.260 117.859 0.401 RESID 46 (Q): HA 4.212 4.212 4.555 -0.343 RESID 46 (Q): C 176.361 176.361 174.408 1.953 RESID 46 (Q): CA 56.770 56.770 55.260 1.510 RESID 46 (Q): CB 28.920 28.920 29.580 -0.660 RESID 46 (Q): H 8.270 8.270 8.178 0.092 RESID 47 (Y): N 117.690 117.690 119.856 -2.166 RESID 47 (Y): HA 4.701 4.701 5.010 -0.309 RESID 47 (Y): C 175.588 175.588 174.824 0.764 RESID 47 (Y): CA 58.290 58.290 56.923 1.367 RESID 47 (Y): CB 39.250 39.250 38.910 0.340 RESID 47 (Y): H 7.980 7.980 8.247 -0.267 RESID 48 (T): N 108.930 108.930 115.454 -6.524 RESID 48 (T): HA 4.464 4.464 3.974 0.490 RESID 48 (T): C 176.381 176.381 173.968 2.413 RESID 48 (T): CA 61.150 61.150 62.295 -1.145 RESID 48 (T): CB 70.190 70.190 69.197 0.993 RESID 48 (T): H 7.570 7.570 7.026 0.544 RESID 49 (D): N 121.350 121.350 126.300 -4.950 RESID 49 (D): HA 4.752 4.752 4.599 0.153 RESID 49 (D): C 177.015 177.015 177.176 -0.161 RESID 49 (D): CA 53.710 53.710 54.242 -0.532 RESID 49 (D): CB 41.200 41.200 43.234 -2.034 RESID 49 (D): H 8.100 8.100 8.643 -0.543 RESID 50 (G): N 112.360 112.360 108.442 3.918 RESID 50 (G): C 175.449 175.449 174.855 0.594 RESID 50 (G): CA 46.000 46.000 45.689 0.311 RESID 50 (G): H 9.080 9.080 8.711 0.369 RESID 51 (K): N 119.510 119.510 121.448 -1.938 RESID 51 (K): HA 4.200 4.200 4.525 -0.325 RESID 51 (K): C 177.214 177.214 176.786 0.428 RESID 51 (K): CA 56.540 56.540 56.596 -0.056 RESID 51 (K): CB 31.420 31.420 34.519 -3.099 RESID 51 (K): H 8.590 8.590 8.777 -0.187 RESID 52 (G): N 108.180 108.180 109.362 -1.182 RESID 52 (G): C 174.279 174.279 172.464 1.815 RESID 52 (G): CA 45.450 45.450 45.354 0.096 RESID 52 (G): H 8.670 8.670 8.609 0.061 RESID 53 (Q): N 120.010 120.010 121.115 -1.105 RESID 53 (Q): HA 4.440 4.440 4.365 0.075 RESID 53 (Q): C 175.001 175.001 174.477 0.524 RESID 53 (Q): CA 54.580 54.580 55.384 -0.804 RESID 53 (Q): CB 30.330 30.330 29.122 1.208 RESID 53 (Q): H 7.860 7.860 8.261 -0.401 RESID 54 (K): N 120.420 120.420 126.374 -5.954 RESID 54 (K): HA 4.704 4.704 5.125 -0.421 RESID 54 (K): C 176.753 176.753 175.018 1.735 RESID 54 (K): CA 55.830 55.830 54.989 0.842 RESID 54 (K): CB 33.850 33.850 35.896 -2.046 RESID 54 (K): H 8.250 8.250 9.520 -1.270 RESID 55 (I): N 125.360 125.360 128.571 -3.211 RESID 55 (I): HA 4.169 4.169 4.923 -0.754 RESID 55 (I): C 174.405 174.405 174.873 -0.468 RESID 55 (I): CA 60.350 60.350 60.125 0.225 RESID 55 (I): CB 39.690 39.690 37.775 1.915 RESID 55 (I): H 9.050 9.050 9.306 -0.256 RESID 56 (S): N 121.850 121.850 122.090 -0.240 RESID 56 (S): HA 4.480 4.480 5.239 -0.759 RESID 56 (S): C 174.105 174.105 174.165 -0.060 RESID 56 (S): CA 57.410 57.410 56.401 1.009 RESID 56 (S): CB 64.080 64.080 63.359 0.721 RESID 56 (S): H 8.330 8.330 8.795 -0.465 RESID 57 (V): N 123.190 123.190 126.601 -3.411 RESID 57 (V): HA 4.861 4.861 4.289 0.572 RESID 57 (V): C 174.869 174.869 174.809 0.060 RESID 57 (V): CA 61.130 61.130 61.606 -0.476 RESID 57 (V): CB 33.600 33.600 30.940 2.660 RESID 57 (V): H 8.680 8.680 8.755 -0.075 RESID 58 (H): N 129.590 129.590 128.029 1.561 RESID 58 (H): HA 5.076 5.076 5.177 -0.101 RESID 58 (H): C 174.351 174.351 174.309 0.042 RESID 58 (H): CA 54.420 54.420 54.477 -0.057 RESID 58 (H): CB 31.720 31.720 31.014 0.706 RESID 58 (H): H 9.050 9.050 8.669 0.381 RESID 59 (V): N 125.260 125.260 123.478 1.782 RESID 59 (V): HA 4.408 4.408 4.338 0.070 RESID 59 (V): C 174.460 174.460 174.552 -0.092 RESID 59 (V): CA 62.370 62.370 60.825 1.545 RESID 59 (V): CB 32.760 32.760 32.440 0.320 RESID 59 (V): H 8.800 8.800 8.066 0.734 RESID 60 (K): N 128.520 128.520 125.563 2.957 RESID 60 (K): HA 4.909 4.909 4.467 0.442 RESID 60 (K): C 175.825 175.825 176.319 -0.494 RESID 60 (K): CA 54.450 54.450 55.197 -0.747 RESID 60 (K): CB 32.490 32.490 32.222 0.268 RESID 60 (K): H 9.040 9.040 8.501 0.539 RESID 61 (L): N 121.430 121.430 118.828 2.602 RESID 61 (L): HA 4.527 4.527 4.338 0.189 RESID 61 (L): C 178.910 178.910 178.433 0.477 RESID 61 (L): CA 54.410 54.410 55.746 -1.336 RESID 61 (L): CB 44.330 44.330 42.207 2.123 RESID 61 (L): H 8.700 8.700 7.836 0.864 RESID 62 (G): N 110.520 110.520 105.653 4.867 RESID 62 (G): C 175.350 175.350 174.403 0.947 RESID 62 (G): CA 46.710 46.710 46.652 0.058 RESID 62 (G): H 9.060 9.060 8.504 0.556 RESID 63 (N): N 127.090 127.090 122.294 4.796 RESID 63 (N): HA 4.778 4.778 4.961 -0.183 RESID 63 (N): C 174.214 174.214 175.878 -1.664 RESID 63 (N): CA 52.910 52.910 51.300 1.609 RESID 63 (N): CB 38.100 38.100 37.431 0.669 RESID 63 (N): H 10.390 10.390 8.122 2.268 RESID 64 (R): N 121.850 121.850 119.158 2.692 RESID 64 (R): HA 4.265 4.265 4.224 0.041 RESID 64 (R): C 174.214 174.214 176.543 -2.329 RESID 64 (R): CA 56.330 56.330 57.340 -1.010 RESID 64 (R): CB 33.860 33.860 30.076 3.784 RESID 64 (R): H 7.520 7.520 7.389 0.131 RESID 65 (F): N 127.760 127.760 117.445 10.315 RESID 65 (F): HA 4.503 4.503 4.138 0.365 RESID 65 (F): C 176.508 176.508 174.111 2.397 RESID 65 (F): CA 56.760 56.760 58.264 -1.504 RESID 65 (F): CB 40.430 40.430 38.047 2.383 RESID 65 (F): H 8.580 8.580 8.236 0.344 RESID 66 (L): N 125.260 125.260 120.303 4.957 RESID 66 (L): HA 4.288 4.288 4.451 -0.163 RESID 66 (L): C 176.508 176.508 176.351 0.157 RESID 66 (L): CA 53.080 53.080 54.520 -1.440 RESID 66 (L): CB 43.170 43.170 43.222 -0.052 RESID 66 (L): H 8.040 8.040 7.674 0.366 RESID 67 (Y): N 120.480 120.480 123.891 -3.411 RESID 67 (Y): HA 4.515 4.515 4.302 0.213 RESID 67 (Y): C 177.791 177.791 177.025 0.766 RESID 67 (Y): CA 58.120 58.120 58.521 -0.401 RESID 67 (Y): CB 39.320 39.320 37.913 1.407 RESID 67 (Y): H 7.880 7.880 8.868 -0.988 RESID 68 (K): N 125.020 125.020 126.211 -1.191 RESID 68 (K): HA 4.034 4.034 3.914 0.120 RESID 68 (K): C 178.364 178.364 178.151 0.213 RESID 68 (K): CA 60.130 60.130 58.907 1.224 RESID 68 (K): CB 32.150 32.150 32.041 0.109 RESID 68 (K): H 9.120 9.120 8.463 0.657 RESID 69 (E): N 116.430 116.430 119.689 -3.259 RESID 69 (E): HA 4.133 4.133 4.072 0.061 RESID 69 (E): C 179.538 179.538 179.042 0.496 RESID 69 (E): CA 60.030 60.030 59.955 0.075 RESID 69 (E): CB 28.560 28.560 28.969 -0.409 RESID 69 (E): H 9.460 9.460 8.744 0.716 RESID 70 (Q): N 117.670 117.670 117.920 -0.250 RESID 70 (Q): HA 4.120 4.120 4.104 0.016 RESID 70 (Q): C 177.955 177.955 178.807 -0.852 RESID 70 (Q): CA 57.950 57.950 58.566 -0.616 RESID 70 (Q): CB 29.290 29.290 28.456 0.834 RESID 70 (Q): H 7.000 7.000 7.834 -0.834 RESID 71 (E): N 120.850 120.850 118.812 2.038 RESID 71 (E): HA 3.668 3.668 4.126 -0.458 RESID 71 (E): C 179.429 179.429 179.159 0.270 RESID 71 (E): CA 60.620 60.620 58.373 2.247 RESID 71 (E): CB 29.660 29.660 29.023 0.637 RESID 71 (E): H 8.080 8.080 7.657 0.423 RESID 72 (E): N 119.670 119.670 121.087 -1.417 RESID 72 (E): HA 4.038 4.038 3.948 0.090 RESID 72 (E): C 178.446 178.446 178.717 -0.271 RESID 72 (E): CA 59.690 59.690 59.988 -0.298 RESID 72 (E): CB 29.350 29.350 29.542 -0.192 RESID 72 (E): H 8.390 8.390 8.554 -0.164 RESID 73 (Q): N 119.030 119.030 117.595 1.435 RESID 73 (Q): HA 4.110 4.110 4.037 0.073 RESID 73 (Q): C 179.320 179.320 177.943 1.377 RESID 73 (Q): CA 59.470 59.470 58.646 0.824 RESID 73 (Q): CB 29.480 29.480 28.161 1.319 RESID 73 (Q): H 7.730 7.730 8.372 -0.642 RESID 74 (L): N 119.760 119.760 113.281 6.479 RESID 74 (L): HA 3.918 3.918 4.469 -0.551 RESID 74 (L): C 177.818 177.818 178.753 -0.935 RESID 74 (L): CA 58.720 58.720 56.893 1.827 RESID 74 (L): CB 42.890 42.890 41.634 1.256 RESID 74 (L): H 8.290 8.290 7.137 1.153 RESID 75 (T): N 113.520 113.520 118.227 -4.707 RESID 75 (T): HA 3.680 3.680 3.939 -0.259 RESID 75 (T): C 176.480 176.480 176.382 0.098 RESID 75 (T): CA 66.990 66.990 67.311 -0.321 RESID 75 (T): CB 68.640 68.640 68.448 0.192 RESID 75 (T): H 8.450 8.450 8.405 0.045 RESID 76 (E): N 121.340 121.340 121.852 -0.512 RESID 76 (E): HA 4.014 4.014 3.940 0.074 RESID 76 (E): C 178.965 178.965 178.680 0.285 RESID 76 (E): CA 59.190 59.190 59.585 -0.395 RESID 76 (E): CB 29.590 29.590 29.302 0.288 RESID 76 (E): H 8.330 8.330 8.174 0.156 RESID 77 (L): N 120.170 120.170 118.865 1.305 RESID 77 (L): HA 3.955 3.955 4.044 -0.089 RESID 77 (L): C 180.057 180.057 178.747 1.310 RESID 77 (L): CA 58.510 58.510 58.447 0.063 RESID 77 (L): CB 42.716 42.716 41.839 0.877 RESID 77 (L): H 7.560 7.560 7.505 0.055 RESID 78 (I): N 119.930 119.930 117.944 1.986 RESID 78 (I): HA 3.429 3.429 3.744 -0.315 RESID 78 (I): C 176.043 176.043 177.994 -1.951 RESID 78 (I): CA 65.740 65.740 63.816 1.923 RESID 78 (I): CB 37.960 37.960 37.393 0.567 RESID 78 (I): H 7.740 7.740 7.555 0.185 RESID 79 (A): N 116.940 116.940 123.621 -6.681 RESID 79 (A): HA 4.229 4.229 4.013 0.216 RESID 79 (A): C 178.719 178.719 179.601 -0.882 RESID 79 (A): CA 53.390 53.390 55.290 -1.900 RESID 79 (A): CB 18.500 18.500 17.888 0.612 RESID 79 (A): H 8.210 8.210 8.665 -0.455 RESID 80 (S): N 113.260 113.260 113.638 -0.378 RESID 80 (S): HA 4.253 4.253 4.292 -0.039 RESID 80 (S): C 174.869 174.869 174.739 0.130 RESID 80 (S): CA 60.550 60.550 60.530 0.020 RESID 80 (S): CB 63.130 63.130 63.334 -0.204 RESID 80 (S): H 7.600 7.600 7.854 -0.254 RESID 81 (K): N 123.510 123.510 117.430 6.080 RESID 81 (K): HA 4.527 4.527 4.564 -0.037 RESID 81 (K): C 176.289 176.289 175.191 1.098 RESID 81 (K): CA 54.000 54.000 55.553 -1.553 RESID 81 (K): CB 30.440 30.440 32.585 -2.145 RESID 81 (K): H 7.690 7.690 7.803 -0.113 RESID 82 (K): N 120.760 120.760 121.151 -0.391 RESID 82 (K): HA 4.539 4.539 4.254 0.285 RESID 82 (K): C 176.835 176.835 175.770 1.065 RESID 82 (K): CA 59.090 59.090 56.627 2.463 RESID 82 (K): CB 32.330 32.330 30.490 1.840 RESID 82 (K): H 8.190 8.190 7.685 0.505 RESID 83 (D): N 117.280 117.280 120.971 -3.691 RESID 83 (D): HA 4.659 4.659 4.506 0.153 RESID 83 (D): C 174.460 174.460 176.359 -1.899 RESID 83 (D): CA 55.390 55.390 54.917 0.473 RESID 83 (D): CB 40.680 40.680 41.334 -0.654 RESID 83 (D): H 8.670 8.670 8.179 0.491 RESID 84 (L): N 117.780 117.780 119.308 -1.528 RESID 84 (L): HA 5.100 5.100 4.101 0.999 RESID 84 (L): C 176.753 176.753 177.633 -0.880 RESID 84 (L): CA 54.560 54.560 53.858 0.702 RESID 84 (L): CB 43.690 43.690 41.408 2.282 RESID 84 (L): H 7.640 7.640 7.630 0.010 RESID 85 (F): N 117.610 117.610 120.864 -3.254 RESID 85 (F): HA 4.754 4.754 4.479 0.275 RESID 85 (F): C 173.204 173.204 174.738 -1.534 RESID 85 (F): CA 56.400 56.400 57.702 -1.302 RESID 85 (F): CB 42.000 42.000 37.108 4.892 RESID 85 (F): H 8.280 8.280 8.190 0.090 RESID 86 (V): N 123.600 123.600 122.437 1.163 RESID 86 (V): HA 3.882 3.882 4.496 -0.614 RESID 86 (V): C 174.651 174.651 175.304 -0.653 RESID 86 (V): CA 63.640 63.640 60.742 2.897 RESID 86 (V): CB 31.440 31.440 33.754 -2.314 RESID 86 (V): H 8.880 8.880 8.205 0.675 RESID 87 (H): N 130.690 130.690 127.193 3.497 RESID 87 (H): HA 4.420 4.420 4.797 -0.377 RESID 87 (H): C 175.497 175.497 173.831 1.666 RESID 87 (H): CA 58.090 58.090 55.993 2.097 RESID 87 (H): CB 32.870 32.870 31.856 1.014 RESID 87 (H): H 9.320 9.320 9.236 0.084 RESID 88 (S): N 109.280 109.280 121.320 -12.040 RESID 88 (S): HA 4.503 4.503 5.277 -0.774 RESID 88 (S): C 172.248 172.248 173.505 -1.257 RESID 88 (S): CA 57.560 57.560 57.483 0.077 RESID 88 (S): CB 64.890 64.890 64.572 0.318 RESID 88 (S): H 7.370 7.370 8.582 -1.212 RESID 89 (I): N 122.260 122.260 125.048 -2.788 RESID 89 (I): HA 4.265 4.265 4.399 -0.134 RESID 89 (I): C 174.569 174.569 172.801 1.768 RESID 89 (I): CA 61.110 61.110 60.951 0.159 RESID 89 (I): CB 39.960 39.960 40.985 -1.025 RESID 89 (I): H 8.400 8.400 9.140 -0.740 RESID 90 (D): N 126.690 126.690 126.334 0.356 RESID 90 (D): HA 5.064 5.064 5.397 -0.333 RESID 90 (D): C 174.469 174.469 176.113 -1.644 RESID 90 (D): CA 53.600 53.600 52.026 1.574 RESID 90 (D): CB 44.230 44.230 43.752 0.478 RESID 90 (D): H 8.800 8.800 8.357 0.443 RESID 91 (S): N 116.760 116.760 117.784 -1.024 RESID 91 (S): HA 4.781 4.781 4.459 0.322 RESID 91 (S): C 173.164 173.164 174.327 -1.163 RESID 91 (S): CA 57.430 57.430 58.432 -1.002 RESID 91 (S): CB 65.250 65.250 61.503 3.747 RESID 91 (S): H 8.500 8.500 8.371 0.129 RESID 92 (E): N 123.420 123.420 124.330 -0.910 RESID 92 (E): HA 4.355 4.355 4.782 -0.427 RESID 92 (E): C 176.419 176.419 176.133 0.286 RESID 92 (E): CA 56.250 56.250 55.594 0.656 RESID 92 (E): CB 30.730 30.730 30.608 0.122 RESID 92 (E): H 8.620 8.620 8.118 0.502 RESID 93 (V): N 122.090 122.090 122.689 -0.599 RESID 93 (V): HA 4.105 4.105 4.113 -0.008 RESID 93 (V): CA 62.240 62.240 62.662 -0.422 RESID 93 (V): CB 32.860 32.860 32.710 0.150 RESID 93 (V): H 8.220 8.220 8.950 -0.730 RESID 96 (K): HA 4.079 4.079 4.395 -0.316 RESID 96 (K): C 176.053 176.053 174.770 1.283 RESID 96 (K): CA 62.497 62.497 55.959 6.537 RESID 96 (K): CB 32.776 32.776 34.239 -1.463 RESID 97 (K): N 126.170 126.170 125.133 1.037 RESID 97 (K): HA 4.300 4.300 4.453 -0.153 RESID 97 (K): C 176.665 176.665 175.510 1.155 RESID 97 (K): CA 56.730 56.730 56.366 0.364 RESID 97 (K): CB 33.020 33.020 34.276 -1.256 RESID 97 (K): H 8.500 8.500 8.582 -0.082 RESID 98 (E): N 122.020 122.020 126.369 -4.349 RESID 98 (E): HA 4.226 4.226 4.459 -0.233 RESID 98 (E): C 176.382 176.382 175.547 0.835 RESID 98 (E): CA 56.890 56.890 56.016 0.875 RESID 98 (E): CB 30.410 30.410 29.067 1.343 RESID 98 (E): H 8.470 8.470 8.801 -0.331 RESID 99 (A): N 124.770 124.770 127.869 -3.099 RESID 99 (A): HA 4.281 4.281 4.502 -0.221 RESID 99 (A): C 177.723 177.723 176.565 1.158 RESID 99 (A): CA 52.880 52.880 51.356 1.524 RESID 99 (A): CB 19.320 19.320 19.212 0.108 RESID 99 (A): H 8.310 8.310 8.416 -0.106 RESID 100 (Q): N 119.190 119.190 124.061 -4.871 RESID 100 (Q): HA 4.266 4.266 4.248 0.018 RESID 100 (Q): CA 56.000 56.000 55.583 0.417 RESID 100 (Q): CB 29.970 29.970 29.556 0.414 RESID 100 (Q): H 8.280 8.280 8.518 -0.238 RESID 101 (Q): N 120.421 120.421 126.041 -5.620 RESID 101 (Q): HA 4.650 4.650 4.192 0.458 RESID 101 (Q): C 175.725 175.725 174.821 0.904 RESID 101 (Q): CA 56.073 56.073 56.241 -0.168 RESID 101 (Q): CB 29.524 29.524 28.693 0.831 RESID 101 (Q): H 8.114 8.114 8.538 -0.424 RESID 102 (I): N 122.940 122.940 125.415 -2.475 RESID 102 (I): HA 4.119 4.119 4.335 -0.215 RESID 102 (I): C 175.916 175.916 174.602 1.314 RESID 102 (I): CA 61.260 61.260 61.181 0.079 RESID 102 (I): CB 38.790 38.790 40.373 -1.583 RESID 102 (I): H 8.240 8.240 8.196 0.044 RESID 103 (R): N 125.780 125.780 126.945 -1.165 RESID 103 (R): HA 4.369 4.369 4.704 -0.335 RESID 103 (R): C 175.752 175.752 175.784 -0.032 RESID 103 (R): CA 55.940 55.940 55.324 0.616 RESID 103 (R): CB 31.340 31.340 31.398 -0.058 RESID 103 (R): H 8.400 8.400 8.504 -0.104 RESID 104 (E): N 123.840 123.840 120.233 3.607 RESID 104 (E): HA 4.296 4.296 4.454 -0.158 RESID 104 (E): C 175.314 175.314 176.134 -0.820 RESID 104 (E): CA 56.430 56.430 56.711 -0.281 RESID 104 (E): CB 30.560 30.560 30.072 0.488 RESID 104 (E): H 8.510 8.510 8.721 -0.211 N HA C CA CB H RESID 7 (K): 2.692 -0.243 1.205 1.751 -1.559 0.305 RESID 8 (K): 2.288 -0.295 -0.024 0.812 0.007 -0.040 RESID 9 (Q): 3.060 -0.092 -0.774 -0.409 1.548 -0.130 RESID 10 (Q): 1.936 -0.170 0.650 1.026 -0.728 0.199 RESID 11 (Y): -5.070 0.055 0.991 0.664 -2.789 -0.459 RESID 12 (V): -8.989 -0.401 0.239 0.317 -0.291 -0.503 RESID 13 (T): -1.127 -0.015 0.907 -0.689 0.788 -0.012 RESID 14 (I): 0.098 -0.227 0.348 1.287 -1.569 0.325 RESID 15 (K): 1.771 -0.013 0.128 -0.288 -0.854 -0.071 RESID 16 (G): 3.613 ----- -2.688 -0.711 ----- 0.278 RESID 17 (T): 0.093 0.615 ----- -4.011 3.470 0.257 RESID 19 (N): ----- -0.377 0.374 0.325 -0.272 ----- RESID 20 (G): -0.330 ----- -1.236 0.458 ----- -0.917 RESID 21 (L): 0.723 0.215 1.976 -1.392 0.851 0.393 RESID 22 (T): -1.319 0.356 -0.489 0.539 0.767 0.365 RESID 23 (L): 4.313 -0.521 -0.208 -0.524 -1.065 0.569 RESID 24 (H): 1.535 -1.015 1.024 1.203 -3.581 0.008 RESID 25 (L): -2.385 -0.895 1.875 -0.672 -5.453 0.116 RESID 26 (D): -1.970 -0.693 2.166 2.273 1.159 -0.475 RESID 27 (D): -1.788 -0.273 2.597 0.398 -3.717 0.321 RESID 28 (A): 2.557 -0.387 2.042 0.919 -0.177 0.067 RESID 29 (C): -0.865 0.486 0.690 -3.051 3.823 -1.265 RESID 30 (S): 5.036 0.135 ----- 1.300 -0.950 1.449 RESID 31 (F): ----- -0.663 -0.010 5.504 -0.445 ----- RESID 32 (D): -4.058 -0.522 2.083 4.480 0.368 -0.517 RESID 33 (E): -0.426 0.098 0.995 -0.184 0.712 -1.225 RESID 34 (L): 2.652 -0.470 -0.049 0.907 -0.123 -0.474 RESID 35 (L): -1.732 -0.632 1.161 0.628 -1.062 0.270 RESID 36 (D): -1.334 -0.028 0.502 -0.194 0.914 -1.222 RESID 37 (G): -0.812 ----- 0.107 -0.209 ----- -0.087 RESID 38 (L): 1.024 -0.176 -0.889 1.458 1.446 1.289 RESID 39 (Q): -1.688 0.022 0.050 -0.331 -0.243 -0.142 RESID 40 (N): -1.968 0.017 -0.051 -0.228 0.479 -0.835 RESID 41 (M): -0.950 0.207 -0.642 -1.156 -0.233 0.313 RESID 42 (L): -2.202 0.223 -2.556 -2.026 -0.225 -0.338 RESID 43 (S): 0.456 0.193 -0.731 -2.454 0.317 -0.171 RESID 44 (I): 2.146 0.146 -0.079 -1.001 0.195 0.227 RESID 45 (E): -1.178 0.064 -0.358 3.770 -1.160 0.084 RESID 46 (Q): 0.401 -0.343 1.953 1.510 -0.660 0.092 RESID 47 (Y): -2.166 -0.309 0.764 1.367 0.340 -0.267 RESID 48 (T): -6.524 0.490 2.413 -1.145 0.993 0.544 RESID 49 (D): -4.950 0.153 -0.161 -0.532 -2.034 -0.543 RESID 50 (G): 3.918 ----- 0.594 0.311 ----- 0.369 RESID 51 (K): -1.938 -0.325 0.428 -0.056 -3.099 -0.187 RESID 52 (G): -1.182 ----- 1.815 0.096 ----- 0.061 RESID 53 (Q): -1.105 0.075 0.524 -0.804 1.208 -0.401 RESID 54 (K): -5.954 -0.421 1.735 0.842 -2.046 -1.270 RESID 55 (I): -3.211 -0.754 -0.468 0.225 1.915 -0.256 RESID 56 (S): -0.240 -0.759 -0.060 1.009 0.721 -0.465 RESID 57 (V): -3.411 0.572 0.060 -0.476 2.660 -0.075 RESID 58 (H): 1.561 -0.101 0.042 -0.057 0.706 0.381 RESID 59 (V): 1.782 0.070 -0.092 1.545 0.320 0.734 RESID 60 (K): 2.957 0.442 -0.494 -0.747 0.268 0.539 RESID 61 (L): 2.602 0.189 0.477 -1.336 2.123 0.864 RESID 62 (G): 4.867 ----- 0.947 0.058 ----- 0.556 RESID 63 (N): 4.796 -0.183 -1.664 1.609 0.669 2.268 RESID 64 (R): 2.692 0.041 -2.329 -1.010 3.784 0.131 RESID 65 (F): 10.315 0.365 2.397 -1.504 2.383 0.344 RESID 66 (L): 4.957 -0.163 0.157 -1.440 -0.052 0.366 RESID 67 (Y): -3.411 0.213 0.766 -0.401 1.407 -0.988 RESID 68 (K): -1.191 0.120 0.213 1.224 0.109 0.657 RESID 69 (E): -3.259 0.061 0.496 0.075 -0.409 0.716 RESID 70 (Q): -0.250 0.016 -0.852 -0.616 0.834 -0.834 RESID 71 (E): 2.038 -0.458 0.270 2.247 0.637 0.423 RESID 72 (E): -1.417 0.090 -0.271 -0.298 -0.192 -0.164 RESID 73 (Q): 1.435 0.073 1.377 0.824 1.319 -0.642 RESID 74 (L): 6.479 -0.551 -0.935 1.827 1.256 1.153 RESID 75 (T): -4.707 -0.259 0.098 -0.321 0.192 0.045 RESID 76 (E): -0.512 0.074 0.285 -0.395 0.288 0.156 RESID 77 (L): 1.305 -0.089 1.310 0.063 0.877 0.055 RESID 78 (I): 1.986 -0.315 -1.951 1.923 0.567 0.185 RESID 79 (A): -6.681 0.216 -0.882 -1.900 0.612 -0.455 RESID 80 (S): -0.378 -0.039 0.130 0.020 -0.204 -0.254 RESID 81 (K): 6.080 -0.037 1.098 -1.553 -2.145 -0.113 RESID 82 (K): -0.391 0.285 1.065 2.463 1.840 0.505 RESID 83 (D): -3.691 0.153 -1.899 0.473 -0.654 0.491 RESID 84 (L): -1.528 0.999 -0.880 0.702 2.282 0.010 RESID 85 (F): -3.254 0.275 -1.534 -1.302 4.892 0.090 RESID 86 (V): 1.163 -0.614 -0.653 2.897 -2.314 0.675 RESID 87 (H): 3.497 -0.377 1.666 2.097 1.014 0.084 RESID 88 (S): -12.040 -0.774 -1.257 0.077 0.318 -1.212 RESID 89 (I): -2.788 -0.134 1.768 0.159 -1.025 -0.740 RESID 90 (D): 0.356 -0.333 -1.644 1.574 0.478 0.443 RESID 91 (S): -1.024 0.322 -1.163 -1.002 3.747 0.129 RESID 92 (E): -0.910 -0.427 0.286 0.656 0.122 0.502 RESID 93 (V): -0.599 -0.008 ----- -0.422 0.150 -0.730 RESID 96 (K): ----- -0.316 1.283 6.537 -1.463 ----- RESID 97 (K): 1.037 -0.153 1.155 0.364 -1.256 -0.082 RESID 98 (E): -4.349 -0.233 0.835 0.875 1.343 -0.331 RESID 99 (A): -3.099 -0.221 1.158 1.524 0.108 -0.106 RESID 100 (Q): -4.871 0.018 ----- 0.417 0.414 -0.238 RESID 101 (Q): -5.620 0.458 0.904 -0.168 0.831 -0.424 RESID 102 (I): -2.475 -0.215 1.314 0.079 -1.583 0.044 RESID 103 (R): -1.165 -0.335 -0.032 0.616 -0.058 -0.104 RESID 104 (E): 3.607 -0.158 -0.820 -0.281 0.488 -0.211 DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 92 Average Difference: 0.377 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 100 Average Difference: 0.069 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 92 Average Difference: -0.250 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 96 Average Difference: -0.307 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 1.655 ppm Count: 90 Average Difference: -0.177 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 92 Average Difference: -0.005 +/- 0.596 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.458 -0.137 RESID 6 (T): C 174.339 174.339 173.958 0.381 RESID 6 (T): CA 62.139 62.139 61.261 0.878 RESID 6 (T): CB 69.788 69.788 69.461 0.327 RESID 7 (K): N 124.350 124.350 120.417 3.933 RESID 7 (K): HA 4.265 4.265 4.106 0.159 RESID 7 (K): C 176.341 176.341 176.009 0.332 RESID 7 (K): CA 56.980 56.980 56.814 0.166 RESID 7 (K): CB 33.110 33.110 32.892 0.218 RESID 7 (K): H 8.320 8.320 8.238 0.082 RESID 8 (K): N 123.170 123.170 121.033 2.137 RESID 8 (K): HA 4.253 4.253 4.455 -0.202 RESID 8 (K): C 176.083 176.083 175.728 0.355 RESID 8 (K): CA 56.450 56.450 55.533 0.917 RESID 8 (K): CB 33.480 33.480 34.150 -0.670 RESID 8 (K): H 8.340 8.340 8.202 0.138 RESID 9 (Q): N 123.010 123.010 119.341 3.669 RESID 9 (Q): HA 4.289 4.289 4.542 -0.253 RESID 9 (Q): C 174.914 174.914 175.857 -0.943 RESID 9 (Q): CA 56.520 56.520 56.941 -0.421 RESID 9 (Q): CB 30.790 30.790 29.147 1.643 RESID 9 (Q): H 8.440 8.440 8.612 -0.172 RESID 10 (Q): N 121.180 121.180 121.192 -0.012 RESID 10 (Q): HA 4.769 4.769 4.732 0.037 RESID 10 (Q): C 175.865 175.865 175.532 0.333 RESID 10 (Q): CA 55.580 55.580 55.434 0.145 RESID 10 (Q): CB 29.630 29.630 29.319 0.311 RESID 10 (Q): H 8.170 8.170 8.150 0.020 RESID 11 (Y): N 120.110 120.110 121.055 -0.945 RESID 11 (Y): HA 4.769 4.769 4.763 0.006 RESID 11 (Y): C 174.319 174.319 172.276 2.043 RESID 11 (Y): CA 58.490 58.490 56.897 1.593 RESID 11 (Y): CB 39.350 39.350 39.618 -0.268 RESID 11 (Y): H 8.470 8.470 8.064 0.406 RESID 12 (V): N 117.030 117.030 119.744 -2.714 RESID 12 (V): HA 4.793 4.793 4.908 -0.115 RESID 12 (V): C 174.636 174.636 174.513 0.123 RESID 12 (V): CA 60.730 60.730 61.121 -0.391 RESID 12 (V): CB 34.790 34.790 35.291 -0.501 RESID 12 (V): H 7.590 7.590 8.252 -0.662 RESID 13 (T): N 121.770 121.770 120.208 1.562 RESID 13 (T): HA 4.615 4.615 4.719 -0.104 RESID 13 (T): C 173.030 173.030 172.518 0.512 RESID 13 (T): CA 61.540 61.540 61.252 0.288 RESID 13 (T): CB 71.050 71.050 71.565 -0.515 RESID 13 (T): H 8.620 8.620 8.386 0.234 RESID 14 (I): N 126.190 126.190 127.063 -0.873 RESID 14 (I): HA 4.781 4.781 4.301 0.480 RESID 14 (I): C 175.112 175.112 174.371 0.741 RESID 14 (I): CA 61.120 61.120 60.721 0.398 RESID 14 (I): CB 40.340 40.340 39.951 0.389 RESID 14 (I): H 8.890 8.890 8.570 0.320 RESID 15 (K): N 127.020 127.020 129.311 -2.291 RESID 15 (K): HA 4.734 4.734 4.619 0.115 RESID 15 (K): C 175.409 175.409 175.236 0.173 RESID 15 (K): CA 54.740 54.740 54.861 -0.121 RESID 15 (K): CB 35.430 35.430 32.738 2.692 RESID 15 (K): H 8.850 8.850 8.793 0.057 RESID 16 (G): N 112.120 112.120 112.895 -0.775 RESID 16 (G): C 172.566 172.566 173.214 -0.648 RESID 16 (G): CA 45.560 45.560 45.285 0.275 RESID 16 (G): H 8.870 8.870 8.236 0.634 RESID 17 (T): N 114.520 114.520 115.692 -1.172 RESID 17 (T): HA 4.753 4.753 4.466 0.287 RESID 17 (T): CA 60.360 60.360 61.893 -1.533 RESID 17 (T): CB 72.040 72.040 69.802 2.238 RESID 17 (T): H 8.380 8.380 7.681 0.699 RESID 19 (N): HA 4.778 4.778 4.811 -0.033 RESID 19 (N): C 174.616 174.616 174.688 -0.072 RESID 19 (N): CA 53.700 53.700 52.444 1.256 RESID 19 (N): CB 39.018 39.018 41.148 -2.130 RESID 20 (G): N 108.600 108.600 107.858 0.742 RESID 20 (G): C 172.297 172.297 172.928 -0.631 RESID 20 (G): CA 46.310 46.310 45.253 1.057 RESID 20 (G): H 7.590 7.590 8.437 -0.847 RESID 21 (L): N 123.210 123.210 121.396 1.814 RESID 21 (L): HA 5.015 5.015 4.911 0.104 RESID 21 (L): C 176.202 176.202 175.066 1.136 RESID 21 (L): CA 54.090 54.090 55.103 -1.013 RESID 21 (L): CB 45.940 45.940 44.126 1.814 RESID 21 (L): H 8.760 8.760 8.199 0.561 RESID 22 (T): N 120.430 120.430 124.288 -3.858 RESID 22 (T): HA 5.191 5.191 4.904 0.287 RESID 22 (T): C 172.852 172.852 173.520 -0.668 RESID 22 (T): CA 61.850 61.850 61.834 0.016 RESID 22 (T): CB 69.800 69.800 68.460 1.340 RESID 22 (T): H 9.150 9.150 8.923 0.227 RESID 23 (L): N 127.110 127.110 122.888 4.222 RESID 23 (L): HA 4.910 4.910 5.360 -0.450 RESID 23 (L): C 174.200 174.200 174.199 0.001 RESID 23 (L): CA 52.770 52.770 53.090 -0.320 RESID 23 (L): CB 44.220 44.220 45.986 -1.766 RESID 23 (L): H 8.870 8.870 7.987 0.883 RESID 24 (H): N 124.600 124.600 120.415 4.185 RESID 24 (H): HA 4.875 4.875 5.710 -0.835 RESID 24 (H): C 174.033 174.033 172.762 1.271 RESID 24 (H): CA 56.000 56.000 54.956 1.044 RESID 24 (H): CB 30.400 30.400 33.929 -3.529 RESID 24 (H): H 9.160 9.160 8.859 0.301 RESID 25 (L): N 125.950 125.950 127.186 -1.236 RESID 25 (L): HA 4.382 4.382 4.499 -0.117 RESID 25 (L): C 175.806 175.806 173.944 1.862 RESID 25 (L): CA 53.250 53.250 53.609 -0.359 RESID 25 (L): CB 41.030 41.030 45.795 -4.765 RESID 25 (L): H 8.420 8.420 8.076 0.344 RESID 26 (D): N 126.170 126.170 126.113 0.057 RESID 26 (D): HA 4.344 4.344 5.121 -0.777 RESID 26 (D): C 176.302 176.302 174.123 2.179 RESID 26 (D): CA 56.480 56.480 53.264 3.216 RESID 26 (D): CB 43.880 43.880 41.553 2.327 RESID 26 (D): H 8.630 8.630 8.196 0.434 RESID 27 (D): N 122.430 122.430 122.718 -0.288 RESID 27 (D): HA 4.540 4.540 4.812 -0.272 RESID 27 (D): C 176.381 176.381 173.733 2.648 RESID 27 (D): CA 54.060 54.060 53.946 0.114 RESID 27 (D): CB 40.820 40.820 44.927 -4.107 RESID 27 (D): H 8.150 8.150 7.680 0.470 RESID 28 (A): N 123.520 123.520 125.567 -2.047 RESID 28 (A): HA 4.600 4.600 4.573 0.027 RESID 28 (A): C 178.324 178.324 177.128 1.196 RESID 28 (A): CA 52.860 52.860 51.474 1.385 RESID 28 (A): CB 20.790 20.790 21.052 -0.262 RESID 28 (A): H 8.480 8.480 8.254 0.226 RESID 29 (C): N 115.580 115.580 114.587 0.993 RESID 29 (C): HA 4.680 4.680 4.058 0.622 RESID 29 (C): C 174.696 174.696 173.587 1.109 RESID 29 (C): CA 56.060 56.060 59.751 -3.691 RESID 29 (C): CB 29.050 29.050 26.825 2.225 RESID 29 (C): H 7.510 7.510 8.921 -1.411 RESID 30 (S): N 119.090 119.090 113.315 5.775 RESID 30 (S): HA 4.500 4.500 4.614 -0.115 RESID 30 (S): CA 58.370 58.370 57.480 0.889 RESID 30 (S): CB 64.170 64.170 64.835 -0.666 RESID 30 (S): H 9.170 9.170 7.438 1.732 RESID 31 (F): HA 4.041 4.041 4.553 -0.512 RESID 31 (F): C 176.440 176.440 176.306 0.134 RESID 31 (F): CA 62.491 62.491 57.787 4.704 RESID 31 (F): CB 39.018 39.018 40.581 -1.563 RESID 32 (D): N 116.020 116.020 126.742 -10.722 RESID 32 (D): HA 4.139 4.139 4.637 -0.498 RESID 32 (D): C 178.978 178.978 176.415 2.563 RESID 32 (D): CA 57.670 57.670 53.067 4.603 RESID 32 (D): CB 40.290 40.290 38.594 1.696 RESID 32 (D): H 8.370 8.370 8.427 -0.057 RESID 33 (E): N 120.170 120.170 119.175 0.995 RESID 33 (E): HA 4.149 4.149 4.457 -0.308 RESID 33 (E): C 179.256 179.256 177.702 1.554 RESID 33 (E): CA 58.810 58.810 58.736 0.074 RESID 33 (E): CB 29.510 29.510 29.540 -0.030 RESID 33 (E): H 7.560 7.560 8.172 -0.612 RESID 34 (L): N 121.930 121.930 117.866 4.064 RESID 34 (L): HA 3.755 3.755 4.402 -0.647 RESID 34 (L): C 178.205 178.205 177.582 0.623 RESID 34 (L): CA 57.910 57.910 55.225 2.685 RESID 34 (L): CB 41.980 41.980 41.944 0.036 RESID 34 (L): H 7.730 7.730 8.024 -0.294 RESID 35 (L): N 118.190 118.190 121.284 -3.094 RESID 35 (L): HA 3.575 3.575 4.364 -0.789 RESID 35 (L): C 179.295 179.295 177.714 1.581 RESID 35 (L): CA 57.990 57.990 57.405 0.585 RESID 35 (L): CB 40.900 40.900 43.658 -2.758 RESID 35 (L): H 7.880 7.880 7.988 -0.108 RESID 36 (D): N 118.760 118.760 119.814 -1.054 RESID 36 (D): HA 4.308 4.308 4.315 -0.007 RESID 36 (D): C 178.819 178.819 178.293 0.526 RESID 36 (D): CA 57.570 57.570 57.770 -0.200 RESID 36 (D): CB 41.500 41.500 40.170 1.330 RESID 36 (D): H 7.580 7.580 8.537 -0.957 RESID 37 (G): N 107.520 107.520 108.355 -0.835 RESID 37 (G): C 176.678 176.678 176.516 0.162 RESID 37 (G): CA 47.340 47.340 47.145 0.195 RESID 37 (G): H 8.210 8.210 7.779 0.431 RESID 38 (L): N 123.680 123.680 122.887 0.793 RESID 38 (L): HA 4.007 4.007 4.136 -0.129 RESID 38 (L): C 177.769 177.769 178.776 -1.007 RESID 38 (L): CA 57.970 57.970 57.123 0.847 RESID 38 (L): CB 42.250 42.250 40.945 1.305 RESID 38 (L): H 8.800 8.800 7.640 1.160 RESID 39 (Q): N 118.840 118.840 120.033 -1.193 RESID 39 (Q): HA 3.887 3.887 3.856 0.031 RESID 39 (Q): C 178.443 178.443 178.249 0.194 RESID 39 (Q): CA 59.450 59.450 59.693 -0.242 RESID 39 (Q): CB 28.400 28.400 28.474 -0.074 RESID 39 (Q): H 8.460 8.460 8.677 -0.217 RESID 40 (N): N 116.110 116.110 118.356 -2.246 RESID 40 (N): HA 4.488 4.488 4.483 0.005 RESID 40 (N): C 177.491 177.491 178.047 -0.556 RESID 40 (N): CA 56.330 56.330 56.047 0.284 RESID 40 (N): CB 39.230 39.230 38.741 0.489 RESID 40 (N): H 7.810 7.810 8.231 -0.421 RESID 41 (M): N 119.840 119.840 120.335 -0.495 RESID 41 (M): HA 4.344 4.344 4.170 0.174 RESID 41 (M): C 177.551 177.551 178.398 -0.847 RESID 41 (M): CA 58.140 58.140 58.156 -0.016 RESID 41 (M): CB 32.600 32.600 32.256 0.344 RESID 41 (M): H 8.060 8.060 8.122 -0.062 RESID 42 (L): N 116.680 116.680 118.024 -1.344 RESID 42 (L): HA 4.236 4.236 3.983 0.253 RESID 42 (L): C 177.055 177.055 179.171 -2.116 RESID 42 (L): CA 55.850 55.850 57.806 -1.956 RESID 42 (L): CB 41.490 41.490 41.493 -0.003 RESID 42 (L): H 8.280 8.280 8.512 -0.232 RESID 43 (S): N 113.420 113.420 112.750 0.670 RESID 43 (S): HA 4.452 4.452 4.127 0.325 RESID 43 (S): C 174.755 174.755 175.074 -0.319 RESID 43 (S): CA 59.340 59.340 61.108 -1.768 RESID 43 (S): CB 63.580 63.580 62.999 0.581 RESID 43 (S): H 7.650 7.650 7.759 -0.109 RESID 44 (I): N 120.390 120.390 118.752 1.638 RESID 44 (I): HA 4.188 4.188 4.067 0.121 RESID 44 (I): C 176.440 176.440 176.279 0.161 RESID 44 (I): CA 61.500 61.500 62.406 -0.906 RESID 44 (I): CB 38.640 38.640 38.739 -0.099 RESID 44 (I): H 7.590 7.590 7.311 0.279 RESID 45 (E): N 118.850 118.850 119.763 -0.913 RESID 45 (E): HA 4.272 4.272 4.208 0.064 RESID 45 (E): C 176.698 176.698 176.867 -0.169 RESID 45 (E): CA 61.950 61.950 58.218 3.732 RESID 45 (E): CB 29.840 29.840 30.941 -1.101 RESID 45 (E): H 8.200 8.200 8.106 0.094 RESID 46 (Q): N 118.260 118.260 118.448 -0.188 RESID 46 (Q): HA 4.212 4.212 4.524 -0.312 RESID 46 (Q): C 176.361 176.361 174.052 2.309 RESID 46 (Q): CA 56.770 56.770 55.624 1.146 RESID 46 (Q): CB 28.920 28.920 30.001 -1.081 RESID 46 (Q): H 8.270 8.270 7.832 0.438 RESID 47 (Y): N 117.690 117.690 119.624 -1.934 RESID 47 (Y): HA 4.701 4.701 4.928 -0.227 RESID 47 (Y): C 175.588 175.588 174.527 1.061 RESID 47 (Y): CA 58.290 58.290 56.684 1.606 RESID 47 (Y): CB 39.250 39.250 39.000 0.250 RESID 47 (Y): H 7.980 7.980 8.276 -0.296 RESID 48 (T): N 108.930 108.930 118.255 -9.325 RESID 48 (T): HA 4.464 4.464 4.229 0.235 RESID 48 (T): C 176.381 176.381 174.768 1.613 RESID 48 (T): CA 61.150 61.150 61.550 -0.400 RESID 48 (T): CB 70.190 70.190 68.292 1.898 RESID 48 (T): H 7.570 7.570 7.505 0.065 RESID 49 (D): N 121.350 121.350 126.314 -4.964 RESID 49 (D): HA 4.752 4.752 4.499 0.253 RESID 49 (D): C 177.015 177.015 177.010 0.005 RESID 49 (D): CA 53.710 53.710 55.415 -1.705 RESID 49 (D): CB 41.200 41.200 41.491 -0.291 RESID 49 (D): H 8.100 8.100 8.160 -0.060 RESID 50 (G): N 112.360 112.360 107.126 5.234 RESID 50 (G): C 175.449 175.449 174.145 1.304 RESID 50 (G): CA 46.000 46.000 45.157 0.843 RESID 50 (G): H 9.080 9.080 8.746 0.334 RESID 51 (K): N 119.510 119.510 119.776 -0.266 RESID 51 (K): HA 4.200 4.200 4.539 -0.339 RESID 51 (K): C 177.214 177.214 175.667 1.547 RESID 51 (K): CA 56.540 56.540 55.414 1.126 RESID 51 (K): CB 31.420 31.420 32.857 -1.437 RESID 51 (K): H 8.590 8.590 7.970 0.620 RESID 52 (G): N 108.180 108.180 109.875 -1.695 RESID 52 (G): C 174.279 174.279 173.781 0.498 RESID 52 (G): CA 45.450 45.450 45.170 0.280 RESID 52 (G): H 8.670 8.670 7.804 0.866 RESID 53 (Q): N 120.010 120.010 118.017 1.993 RESID 53 (Q): HA 4.440 4.440 4.430 0.010 RESID 53 (Q): C 175.001 175.001 174.816 0.185 RESID 53 (Q): CA 54.580 54.580 54.777 -0.197 RESID 53 (Q): CB 30.330 30.330 29.980 0.350 RESID 53 (Q): H 7.860 7.860 8.058 -0.198 RESID 54 (K): N 120.420 120.420 124.773 -4.353 RESID 54 (K): HA 4.704 4.704 4.780 -0.076 RESID 54 (K): C 176.753 176.753 175.558 1.195 RESID 54 (K): CA 55.830 55.830 55.204 0.626 RESID 54 (K): CB 33.850 33.850 33.709 0.141 RESID 54 (K): H 8.250 8.250 8.795 -0.545 RESID 55 (I): N 125.360 125.360 129.937 -4.577 RESID 55 (I): HA 4.169 4.169 4.575 -0.406 RESID 55 (I): C 174.405 174.405 175.051 -0.646 RESID 55 (I): CA 60.350 60.350 60.030 0.320 RESID 55 (I): CB 39.690 39.690 37.434 2.256 RESID 55 (I): H 9.050 9.050 8.394 0.656 RESID 56 (S): N 121.850 121.850 121.159 0.691 RESID 56 (S): HA 4.480 4.480 4.974 -0.494 RESID 56 (S): C 174.105 174.105 174.004 0.101 RESID 56 (S): CA 57.410 57.410 56.822 0.589 RESID 56 (S): CB 64.080 64.080 63.036 1.044 RESID 56 (S): H 8.330 8.330 7.964 0.366 RESID 57 (V): N 123.190 123.190 127.459 -4.269 RESID 57 (V): HA 4.861 4.861 3.988 0.873 RESID 57 (V): C 174.869 174.869 174.903 -0.034 RESID 57 (V): CA 61.130 61.130 62.330 -1.200 RESID 57 (V): CB 33.600 33.600 31.213 2.387 RESID 57 (V): H 8.680 8.680 8.319 0.361 RESID 58 (H): N 129.590 129.590 128.027 1.563 RESID 58 (H): HA 5.076 5.076 4.979 0.097 RESID 58 (H): C 174.351 174.351 174.848 -0.497 RESID 58 (H): CA 54.420 54.420 54.055 0.365 RESID 58 (H): CB 31.720 31.720 29.950 1.770 RESID 58 (H): H 9.050 9.050 8.732 0.318 RESID 59 (V): N 125.260 125.260 121.115 4.145 RESID 59 (V): HA 4.408 4.408 4.462 -0.054 RESID 59 (V): C 174.460 174.460 175.095 -0.635 RESID 59 (V): CA 62.370 62.370 60.425 1.945 RESID 59 (V): CB 32.760 32.760 29.747 3.013 RESID 59 (V): H 8.800 8.800 8.136 0.664 RESID 60 (K): N 128.520 128.520 127.710 0.810 RESID 60 (K): HA 4.909 4.909 4.403 0.506 RESID 60 (K): C 175.825 175.825 176.139 -0.314 RESID 60 (K): CA 54.450 54.450 55.770 -1.320 RESID 60 (K): CB 32.490 32.490 30.121 2.369 RESID 60 (K): H 9.040 9.040 7.988 1.052 RESID 61 (L): N 121.430 121.430 120.915 0.515 RESID 61 (L): HA 4.527 4.527 4.324 0.203 RESID 61 (L): C 178.910 178.910 178.325 0.585 RESID 61 (L): CA 54.410 54.410 56.562 -2.152 RESID 61 (L): CB 44.330 44.330 42.808 1.522 RESID 61 (L): H 8.700 8.700 7.851 0.849 RESID 62 (G): N 110.520 110.520 103.124 7.396 RESID 62 (G): C 175.350 175.350 173.721 1.629 RESID 62 (G): CA 46.710 46.710 45.002 1.708 RESID 62 (G): H 9.060 9.060 8.267 0.793 RESID 63 (N): N 127.090 127.090 121.653 5.437 RESID 63 (N): HA 4.778 4.778 4.810 -0.032 RESID 63 (N): C 174.214 174.214 176.184 -1.970 RESID 63 (N): CA 52.910 52.910 52.334 0.576 RESID 63 (N): CB 38.100 38.100 37.767 0.333 RESID 63 (N): H 10.390 10.390 8.750 1.640 RESID 64 (R): N 121.850 121.850 121.132 0.718 RESID 64 (R): HA 4.265 4.265 4.256 0.009 RESID 64 (R): C 174.214 174.214 176.785 -2.571 RESID 64 (R): CA 56.330 56.330 56.547 -0.217 RESID 64 (R): CB 33.860 33.860 30.401 3.459 RESID 64 (R): H 7.520 7.520 7.923 -0.403 RESID 65 (F): N 127.760 127.760 117.961 9.799 RESID 65 (F): HA 4.503 4.503 4.182 0.321 RESID 65 (F): C 176.508 176.508 174.600 1.908 RESID 65 (F): CA 56.760 56.760 58.017 -1.257 RESID 65 (F): CB 40.430 40.430 37.565 2.865 RESID 65 (F): H 8.580 8.580 8.244 0.336 RESID 66 (L): N 125.260 125.260 121.751 3.509 RESID 66 (L): HA 4.288 4.288 4.333 -0.045 RESID 66 (L): C 176.508 176.508 176.844 -0.336 RESID 66 (L): CA 53.080 53.080 54.921 -1.841 RESID 66 (L): CB 43.170 43.170 43.172 -0.002 RESID 66 (L): H 8.040 8.040 7.737 0.303 RESID 67 (Y): N 120.480 120.480 123.585 -3.105 RESID 67 (Y): HA 4.515 4.515 4.394 0.121 RESID 67 (Y): C 177.791 177.791 176.627 1.164 RESID 67 (Y): CA 58.120 58.120 57.897 0.223 RESID 67 (Y): CB 39.320 39.320 36.496 2.824 RESID 67 (Y): H 7.880 7.880 8.873 -0.993 RESID 68 (K): N 125.020 125.020 124.508 0.512 RESID 68 (K): HA 4.034 4.034 3.798 0.236 RESID 68 (K): C 178.364 178.364 178.152 0.212 RESID 68 (K): CA 60.130 60.130 59.882 0.248 RESID 68 (K): CB 32.150 32.150 32.241 -0.091 RESID 68 (K): H 9.120 9.120 7.707 1.413 RESID 69 (E): N 116.430 116.430 117.730 -1.300 RESID 69 (E): HA 4.133 4.133 4.039 0.094 RESID 69 (E): C 179.538 179.538 179.470 0.068 RESID 69 (E): CA 60.030 60.030 60.123 -0.093 RESID 69 (E): CB 28.560 28.560 28.672 -0.112 RESID 69 (E): H 9.460 9.460 8.733 0.727 RESID 70 (Q): N 117.670 117.670 118.468 -0.798 RESID 70 (Q): HA 4.120 4.120 4.090 0.030 RESID 70 (Q): C 177.955 177.955 178.671 -0.716 RESID 70 (Q): CA 57.950 57.950 58.897 -0.947 RESID 70 (Q): CB 29.290 29.290 28.826 0.464 RESID 70 (Q): H 7.000 7.000 7.726 -0.726 RESID 71 (E): N 120.850 120.850 118.218 2.632 RESID 71 (E): HA 3.668 3.668 4.118 -0.450 RESID 71 (E): C 179.429 179.429 178.904 0.525 RESID 71 (E): CA 60.620 60.620 58.196 2.424 RESID 71 (E): CB 29.660 29.660 28.914 0.746 RESID 71 (E): H 8.080 8.080 7.705 0.375 RESID 72 (E): N 119.670 119.670 121.472 -1.802 RESID 72 (E): HA 4.038 4.038 3.925 0.113 RESID 72 (E): C 178.446 178.446 178.534 -0.088 RESID 72 (E): CA 59.690 59.690 59.928 -0.238 RESID 72 (E): CB 29.350 29.350 29.548 -0.198 RESID 72 (E): H 8.390 8.390 8.649 -0.259 RESID 73 (Q): N 119.030 119.030 117.788 1.242 RESID 73 (Q): HA 4.110 4.110 4.032 0.078 RESID 73 (Q): C 179.320 179.320 178.517 0.803 RESID 73 (Q): CA 59.470 59.470 58.497 0.973 RESID 73 (Q): CB 29.480 29.480 28.228 1.252 RESID 73 (Q): H 7.730 7.730 8.376 -0.646 RESID 74 (L): N 119.760 119.760 115.138 4.622 RESID 74 (L): HA 3.918 3.918 4.432 -0.514 RESID 74 (L): C 177.818 177.818 178.619 -0.801 RESID 74 (L): CA 58.720 58.720 57.265 1.455 RESID 74 (L): CB 42.890 42.890 41.629 1.262 RESID 74 (L): H 8.290 8.290 7.333 0.957 RESID 75 (T): N 113.520 113.520 116.461 -2.941 RESID 75 (T): HA 3.680 3.680 4.010 -0.330 RESID 75 (T): C 176.480 176.480 176.575 -0.095 RESID 75 (T): CA 66.990 66.990 66.770 0.220 RESID 75 (T): CB 68.640 68.640 68.360 0.280 RESID 75 (T): H 8.450 8.450 7.979 0.471 RESID 76 (E): N 121.340 121.340 121.314 0.026 RESID 76 (E): HA 4.014 4.014 3.952 0.062 RESID 76 (E): C 178.965 178.965 178.287 0.678 RESID 76 (E): CA 59.190 59.190 59.813 -0.624 RESID 76 (E): CB 29.590 29.590 29.155 0.435 RESID 76 (E): H 8.330 8.330 8.578 -0.248 RESID 77 (L): N 120.170 120.170 118.798 1.372 RESID 77 (L): HA 3.955 3.955 4.074 -0.119 RESID 77 (L): C 180.057 180.057 179.605 0.452 RESID 77 (L): CA 58.510 58.510 58.169 0.341 RESID 77 (L): CB 42.716 42.716 41.778 0.938 RESID 77 (L): H 7.560 7.560 7.393 0.167 RESID 78 (I): N 119.930 119.930 118.081 1.849 RESID 78 (I): HA 3.429 3.429 3.743 -0.314 RESID 78 (I): C 176.043 176.043 177.610 -1.567 RESID 78 (I): CA 65.740 65.740 63.883 1.857 RESID 78 (I): CB 37.960 37.960 37.545 0.415 RESID 78 (I): H 7.740 7.740 7.371 0.369 RESID 79 (A): N 116.940 116.940 122.614 -5.674 RESID 79 (A): HA 4.229 4.229 4.013 0.216 RESID 79 (A): C 178.719 178.719 179.763 -1.044 RESID 79 (A): CA 53.390 53.390 55.006 -1.616 RESID 79 (A): CB 18.500 18.500 17.698 0.802 RESID 79 (A): H 8.210 8.210 8.512 -0.302 RESID 80 (S): N 113.260 113.260 114.769 -1.509 RESID 80 (S): HA 4.253 4.253 4.248 0.005 RESID 80 (S): C 174.869 174.869 175.190 -0.321 RESID 80 (S): CA 60.550 60.550 61.096 -0.546 RESID 80 (S): CB 63.130 63.130 63.522 -0.392 RESID 80 (S): H 7.600 7.600 7.956 -0.356 RESID 81 (K): N 123.510 123.510 117.934 5.576 RESID 81 (K): HA 4.527 4.527 4.650 -0.123 RESID 81 (K): C 176.289 176.289 174.957 1.332 RESID 81 (K): CA 54.000 54.000 55.019 -1.019 RESID 81 (K): CB 30.440 30.440 32.646 -2.206 RESID 81 (K): H 7.690 7.690 7.592 0.098 RESID 82 (K): N 120.760 120.760 121.505 -0.745 RESID 82 (K): HA 4.539 4.539 4.173 0.366 RESID 82 (K): C 176.835 176.835 175.931 0.904 RESID 82 (K): CA 59.090 59.090 56.858 2.232 RESID 82 (K): CB 32.330 32.330 30.584 1.746 RESID 82 (K): H 8.190 8.190 7.630 0.560 RESID 83 (D): N 117.280 117.280 122.994 -5.714 RESID 83 (D): HA 4.659 4.659 4.583 0.076 RESID 83 (D): C 174.460 174.460 175.863 -1.403 RESID 83 (D): CA 55.390 55.390 54.515 0.875 RESID 83 (D): CB 40.680 40.680 41.287 -0.607 RESID 83 (D): H 8.670 8.670 8.289 0.381 RESID 84 (L): N 117.780 117.780 117.459 0.321 RESID 84 (L): HA 5.100 5.100 4.308 0.792 RESID 84 (L): C 176.753 176.753 177.573 -0.820 RESID 84 (L): CA 54.560 54.560 52.720 1.840 RESID 84 (L): CB 43.690 43.690 42.269 1.421 RESID 84 (L): H 7.640 7.640 7.455 0.185 RESID 85 (F): N 117.610 117.610 120.504 -2.894 RESID 85 (F): HA 4.754 4.754 4.517 0.237 RESID 85 (F): C 173.204 173.204 174.178 -0.974 RESID 85 (F): CA 56.400 56.400 57.870 -1.470 RESID 85 (F): CB 42.000 42.000 37.297 4.703 RESID 85 (F): H 8.280 8.280 8.404 -0.124 RESID 86 (V): N 123.600 123.600 121.874 1.726 RESID 86 (V): HA 3.882 3.882 4.676 -0.794 RESID 86 (V): C 174.651 174.651 174.615 0.036 RESID 86 (V): CA 63.640 63.640 60.818 2.822 RESID 86 (V): CB 31.440 31.440 33.302 -1.862 RESID 86 (V): H 8.880 8.880 7.672 1.208 RESID 87 (H): N 130.690 130.690 127.158 3.532 RESID 87 (H): HA 4.420 4.420 4.880 -0.460 RESID 87 (H): C 175.497 175.497 173.507 1.990 RESID 87 (H): CA 58.090 58.090 55.523 2.567 RESID 87 (H): CB 32.870 32.870 33.547 -0.677 RESID 87 (H): H 9.320 9.320 8.635 0.685 RESID 88 (S): N 109.280 109.280 121.141 -11.861 RESID 88 (S): HA 4.503 4.503 5.730 -1.227 RESID 88 (S): C 172.248 172.248 173.327 -1.079 RESID 88 (S): CA 57.560 57.560 57.168 0.392 RESID 88 (S): CB 64.890 64.890 65.670 -0.780 RESID 88 (S): H 7.370 7.370 8.789 -1.419 RESID 89 (I): N 122.260 122.260 124.726 -2.466 RESID 89 (I): HA 4.265 4.265 4.623 -0.358 RESID 89 (I): C 174.569 174.569 173.587 0.982 RESID 89 (I): CA 61.110 61.110 59.919 1.191 RESID 89 (I): CB 39.960 39.960 41.550 -1.590 RESID 89 (I): H 8.400 8.400 8.629 -0.229 RESID 90 (D): N 126.690 126.690 125.233 1.457 RESID 90 (D): HA 5.064 5.064 5.514 -0.450 RESID 90 (D): C 174.469 174.469 175.416 -0.947 RESID 90 (D): CA 53.600 53.600 52.487 1.113 RESID 90 (D): CB 44.230 44.230 43.298 0.932 RESID 90 (D): H 8.800 8.800 8.342 0.458 RESID 91 (S): N 116.760 116.760 113.968 2.792 RESID 91 (S): HA 4.781 4.781 4.850 -0.069 RESID 91 (S): C 173.164 173.164 173.670 -0.506 RESID 91 (S): CA 57.430 57.430 57.544 -0.114 RESID 91 (S): CB 65.250 65.250 63.926 1.324 RESID 91 (S): H 8.500 8.500 8.501 -0.001 RESID 92 (E): N 123.420 123.420 120.558 2.862 RESID 92 (E): HA 4.355 4.355 4.589 -0.234 RESID 92 (E): C 176.419 176.419 176.548 -0.129 RESID 92 (E): CA 56.250 56.250 56.084 0.166 RESID 92 (E): CB 30.730 30.730 30.454 0.276 RESID 92 (E): H 8.620 8.620 7.758 0.862 RESID 93 (V): N 122.090 122.090 118.932 3.158 RESID 93 (V): HA 4.105 4.105 4.229 -0.124 RESID 93 (V): CA 62.240 62.240 62.589 -0.349 RESID 93 (V): CB 32.860 32.860 32.906 -0.046 RESID 93 (V): H 8.220 8.220 8.638 -0.418 RESID 96 (K): HA 4.079 4.079 4.723 -0.644 RESID 96 (K): C 176.053 176.053 174.386 1.667 RESID 96 (K): CA 62.497 62.497 55.495 7.002 RESID 96 (K): CB 32.776 32.776 35.043 -2.267 RESID 97 (K): N 126.170 126.170 121.256 4.914 RESID 97 (K): HA 4.300 4.300 4.613 -0.313 RESID 97 (K): C 176.665 176.665 175.078 1.587 RESID 97 (K): CA 56.730 56.730 55.515 1.215 RESID 97 (K): CB 33.020 33.020 34.796 -1.776 RESID 97 (K): H 8.500 8.500 8.362 0.138 RESID 98 (E): N 122.020 122.020 124.151 -2.131 RESID 98 (E): HA 4.226 4.226 4.313 -0.087 RESID 98 (E): C 176.382 176.382 176.396 -0.014 RESID 98 (E): CA 56.890 56.890 56.487 0.403 RESID 98 (E): CB 30.410 30.410 28.437 1.973 RESID 98 (E): H 8.470 8.470 8.940 -0.470 RESID 99 (A): N 124.770 124.770 130.663 -5.893 RESID 99 (A): HA 4.281 4.281 4.386 -0.105 RESID 99 (A): C 177.723 177.723 176.772 0.951 RESID 99 (A): CA 52.880 52.880 51.644 1.236 RESID 99 (A): CB 19.320 19.320 18.251 1.069 RESID 99 (A): H 8.310 8.310 8.420 -0.110 RESID 100 (Q): N 119.190 119.190 120.543 -1.353 RESID 100 (Q): HA 4.266 4.266 4.396 -0.130 RESID 100 (Q): CA 56.000 56.000 55.376 0.624 RESID 100 (Q): CB 29.970 29.970 30.303 -0.333 RESID 100 (Q): H 8.280 8.280 7.747 0.533 RESID 101 (Q): N 120.421 120.421 125.128 -4.707 RESID 101 (Q): HA 4.650 4.650 4.361 0.289 RESID 101 (Q): C 175.725 175.725 175.446 0.279 RESID 101 (Q): CA 56.073 56.073 55.814 0.259 RESID 101 (Q): CB 29.524 29.524 27.962 1.562 RESID 101 (Q): H 8.114 8.114 8.666 -0.552 RESID 102 (I): N 122.940 122.940 124.640 -1.700 RESID 102 (I): HA 4.119 4.119 4.356 -0.237 RESID 102 (I): C 175.916 175.916 174.455 1.461 RESID 102 (I): CA 61.260 61.260 61.376 -0.116 RESID 102 (I): CB 38.790 38.790 38.807 -0.017 RESID 102 (I): H 8.240 8.240 7.877 0.363 RESID 103 (R): N 125.780 125.780 128.326 -2.546 RESID 103 (R): HA 4.369 4.369 4.676 -0.307 RESID 103 (R): C 175.752 175.752 176.480 -0.728 RESID 103 (R): CA 55.940 55.940 55.658 0.282 RESID 103 (R): CB 31.340 31.340 31.067 0.273 RESID 103 (R): H 8.400 8.400 8.555 -0.155 RESID 104 (E): N 123.840 123.840 123.876 -0.036 RESID 104 (E): HA 4.296 4.296 4.277 0.019 RESID 104 (E): C 175.314 175.314 176.119 -0.805 RESID 104 (E): CA 56.430 56.430 57.529 -1.099 RESID 104 (E): CB 30.560 30.560 29.972 0.588 RESID 104 (E): H 8.510 8.510 8.884 -0.374 N HA C CA CB H RESID 7 (K): 3.933 0.159 0.332 0.166 0.218 0.082 RESID 8 (K): 2.137 -0.202 0.355 0.917 -0.670 0.138 RESID 9 (Q): 3.669 -0.253 -0.943 -0.421 1.643 -0.172 RESID 10 (Q): -0.012 0.037 0.333 0.145 0.311 0.020 RESID 11 (Y): -0.945 0.006 2.043 1.593 -0.268 0.406 RESID 12 (V): -2.714 -0.115 0.123 -0.391 -0.501 -0.662 RESID 13 (T): 1.562 -0.104 0.512 0.288 -0.515 0.234 RESID 14 (I): -0.873 0.480 0.741 0.398 0.389 0.320 RESID 15 (K): -2.291 0.115 0.173 -0.121 2.692 0.057 RESID 16 (G): -0.775 ----- -0.648 0.275 ----- 0.634 RESID 17 (T): -1.172 0.287 ----- -1.533 2.238 0.699 RESID 19 (N): ----- -0.033 -0.072 1.256 -2.130 ----- RESID 20 (G): 0.742 ----- -0.631 1.057 ----- -0.847 RESID 21 (L): 1.814 0.104 1.136 -1.013 1.814 0.561 RESID 22 (T): -3.858 0.287 -0.668 0.016 1.340 0.227 RESID 23 (L): 4.222 -0.450 0.001 -0.320 -1.766 0.883 RESID 24 (H): 4.185 -0.835 1.271 1.044 -3.529 0.301 RESID 25 (L): -1.236 -0.117 1.862 -0.359 -4.765 0.344 RESID 26 (D): 0.057 -0.777 2.179 3.216 2.327 0.434 RESID 27 (D): -0.288 -0.272 2.648 0.114 -4.107 0.470 RESID 28 (A): -2.047 0.027 1.196 1.385 -0.262 0.226 RESID 29 (C): 0.993 0.622 1.109 -3.691 2.225 -1.411 RESID 30 (S): 5.775 -0.115 ----- 0.889 -0.666 1.732 RESID 31 (F): ----- -0.512 0.134 4.704 -1.563 ----- RESID 32 (D): -10.722 -0.498 2.563 4.603 1.696 -0.057 RESID 33 (E): 0.995 -0.308 1.554 0.074 -0.030 -0.612 RESID 34 (L): 4.064 -0.647 0.623 2.685 0.036 -0.294 RESID 35 (L): -3.094 -0.789 1.581 0.585 -2.758 -0.108 RESID 36 (D): -1.054 -0.007 0.526 -0.200 1.330 -0.957 RESID 37 (G): -0.835 ----- 0.162 0.195 ----- 0.431 RESID 38 (L): 0.793 -0.129 -1.007 0.847 1.305 1.160 RESID 39 (Q): -1.193 0.031 0.194 -0.242 -0.074 -0.217 RESID 40 (N): -2.246 0.005 -0.556 0.284 0.489 -0.421 RESID 41 (M): -0.495 0.174 -0.847 -0.016 0.344 -0.062 RESID 42 (L): -1.344 0.253 -2.116 -1.956 -0.003 -0.232 RESID 43 (S): 0.670 0.325 -0.319 -1.768 0.581 -0.109 RESID 44 (I): 1.638 0.121 0.161 -0.906 -0.099 0.279 RESID 45 (E): -0.913 0.064 -0.169 3.732 -1.101 0.094 RESID 46 (Q): -0.188 -0.312 2.309 1.146 -1.081 0.438 RESID 47 (Y): -1.934 -0.227 1.061 1.606 0.250 -0.296 RESID 48 (T): -9.325 0.235 1.613 -0.400 1.898 0.065 RESID 49 (D): -4.964 0.253 0.005 -1.705 -0.291 -0.060 RESID 50 (G): 5.234 ----- 1.304 0.843 ----- 0.334 RESID 51 (K): -0.266 -0.339 1.547 1.126 -1.437 0.620 RESID 52 (G): -1.695 ----- 0.498 0.280 ----- 0.866 RESID 53 (Q): 1.993 0.010 0.185 -0.197 0.350 -0.198 RESID 54 (K): -4.353 -0.076 1.195 0.626 0.141 -0.545 RESID 55 (I): -4.577 -0.406 -0.646 0.320 2.256 0.656 RESID 56 (S): 0.691 -0.494 0.101 0.589 1.044 0.366 RESID 57 (V): -4.269 0.873 -0.034 -1.200 2.387 0.361 RESID 58 (H): 1.563 0.097 -0.497 0.365 1.770 0.318 RESID 59 (V): 4.145 -0.054 -0.635 1.945 3.013 0.664 RESID 60 (K): 0.810 0.506 -0.314 -1.320 2.369 1.052 RESID 61 (L): 0.515 0.203 0.585 -2.152 1.522 0.849 RESID 62 (G): 7.396 ----- 1.629 1.708 ----- 0.793 RESID 63 (N): 5.437 -0.032 -1.970 0.576 0.333 1.640 RESID 64 (R): 0.718 0.009 -2.571 -0.217 3.459 -0.403 RESID 65 (F): 9.799 0.321 1.908 -1.257 2.865 0.336 RESID 66 (L): 3.509 -0.045 -0.336 -1.841 -0.002 0.303 RESID 67 (Y): -3.105 0.121 1.164 0.223 2.824 -0.993 RESID 68 (K): 0.512 0.236 0.212 0.248 -0.091 1.413 RESID 69 (E): -1.300 0.094 0.068 -0.093 -0.112 0.727 RESID 70 (Q): -0.798 0.030 -0.716 -0.947 0.464 -0.726 RESID 71 (E): 2.632 -0.450 0.525 2.424 0.746 0.375 RESID 72 (E): -1.802 0.113 -0.088 -0.238 -0.198 -0.259 RESID 73 (Q): 1.242 0.078 0.803 0.973 1.252 -0.646 RESID 74 (L): 4.622 -0.514 -0.801 1.455 1.262 0.957 RESID 75 (T): -2.941 -0.330 -0.095 0.220 0.280 0.471 RESID 76 (E): 0.026 0.062 0.678 -0.624 0.435 -0.248 RESID 77 (L): 1.372 -0.119 0.452 0.341 0.938 0.167 RESID 78 (I): 1.849 -0.314 -1.567 1.857 0.415 0.369 RESID 79 (A): -5.674 0.216 -1.044 -1.616 0.802 -0.302 RESID 80 (S): -1.509 0.005 -0.321 -0.546 -0.392 -0.356 RESID 81 (K): 5.576 -0.123 1.332 -1.019 -2.206 0.098 RESID 82 (K): -0.745 0.366 0.904 2.232 1.746 0.560 RESID 83 (D): -5.714 0.076 -1.403 0.875 -0.607 0.381 RESID 84 (L): 0.321 0.792 -0.820 1.840 1.421 0.185 RESID 85 (F): -2.894 0.237 -0.974 -1.470 4.703 -0.124 RESID 86 (V): 1.726 -0.794 0.036 2.822 -1.862 1.208 RESID 87 (H): 3.532 -0.460 1.990 2.567 -0.677 0.685 RESID 88 (S): -11.861 -1.227 -1.079 0.392 -0.780 -1.419 RESID 89 (I): -2.466 -0.358 0.982 1.191 -1.590 -0.229 RESID 90 (D): 1.457 -0.450 -0.947 1.113 0.932 0.458 RESID 91 (S): 2.792 -0.069 -0.506 -0.114 1.324 -0.001 RESID 92 (E): 2.862 -0.234 -0.129 0.166 0.276 0.862 RESID 93 (V): 3.158 -0.124 ----- -0.349 -0.046 -0.418 RESID 96 (K): ----- -0.644 1.667 7.002 -2.267 ----- RESID 97 (K): 4.914 -0.313 1.587 1.215 -1.776 0.138 RESID 98 (E): -2.131 -0.087 -0.014 0.403 1.973 -0.470 RESID 99 (A): -5.893 -0.105 0.951 1.236 1.069 -0.110 RESID 100 (Q): -1.353 -0.130 ----- 0.624 -0.333 0.533 RESID 101 (Q): -4.707 0.289 0.279 0.259 1.562 -0.552 RESID 102 (I): -1.700 -0.237 1.461 -0.116 -0.017 0.363 RESID 103 (R): -2.546 -0.307 -0.728 0.282 0.273 -0.155 RESID 104 (E): -0.036 0.019 -0.805 -1.099 0.588 -0.374 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 92 Average Difference: 0.122 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 100 Average Difference: 0.058 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 92 Average Difference: -0.282 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 96 Average Difference: -0.448 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 90 Average Difference: -0.330 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 92 Average Difference: -0.155 +/- 0.593 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.421 -0.100 RESID 6 (T): C 174.339 174.339 174.506 -0.167 RESID 6 (T): CA 62.139 62.139 61.475 0.664 RESID 6 (T): CB 69.788 69.788 69.525 0.263 RESID 7 (K): N 124.350 124.350 120.802 3.548 RESID 7 (K): HA 4.265 4.265 4.186 0.079 RESID 7 (K): C 176.341 176.341 175.419 0.922 RESID 7 (K): CA 56.980 56.980 56.509 0.471 RESID 7 (K): CB 33.110 33.110 32.765 0.345 RESID 7 (K): H 8.320 8.320 8.409 -0.089 RESID 8 (K): N 123.170 123.170 121.648 1.522 RESID 8 (K): HA 4.253 4.253 4.338 -0.085 RESID 8 (K): C 176.083 176.083 175.600 0.483 RESID 8 (K): CA 56.450 56.450 55.529 0.921 RESID 8 (K): CB 33.480 33.480 34.415 -0.935 RESID 8 (K): H 8.340 8.340 8.605 -0.265 RESID 9 (Q): N 123.010 123.010 119.165 3.845 RESID 9 (Q): HA 4.289 4.289 4.353 -0.064 RESID 9 (Q): C 174.914 174.914 174.978 -0.064 RESID 9 (Q): CA 56.520 56.520 57.030 -0.510 RESID 9 (Q): CB 30.790 30.790 29.632 1.158 RESID 9 (Q): H 8.440 8.440 8.654 -0.214 RESID 10 (Q): N 121.180 121.180 114.641 6.539 RESID 10 (Q): HA 4.769 4.769 4.921 -0.152 RESID 10 (Q): C 175.865 175.865 174.149 1.716 RESID 10 (Q): CA 55.580 55.580 54.547 1.033 RESID 10 (Q): CB 29.630 29.630 31.543 -1.913 RESID 10 (Q): H 8.170 8.170 7.675 0.495 RESID 11 (Y): N 120.110 120.110 121.979 -1.869 RESID 11 (Y): HA 4.769 4.769 4.687 0.082 RESID 11 (Y): C 174.319 174.319 172.943 1.376 RESID 11 (Y): CA 58.490 58.490 57.800 0.690 RESID 11 (Y): CB 39.350 39.350 42.107 -2.757 RESID 11 (Y): H 8.470 8.470 8.447 0.023 RESID 12 (V): N 117.030 117.030 124.357 -7.327 RESID 12 (V): HA 4.793 4.793 5.098 -0.305 RESID 12 (V): C 174.636 174.636 173.701 0.935 RESID 12 (V): CA 60.730 60.730 60.353 0.377 RESID 12 (V): CB 34.790 34.790 35.100 -0.310 RESID 12 (V): H 7.590 7.590 7.740 -0.150 RESID 13 (T): N 121.770 121.770 123.257 -1.487 RESID 13 (T): HA 4.615 4.615 4.590 0.025 RESID 13 (T): C 173.030 173.030 172.222 0.808 RESID 13 (T): CA 61.540 61.540 61.605 -0.065 RESID 13 (T): CB 71.050 71.050 70.401 0.649 RESID 13 (T): H 8.620 8.620 8.389 0.231 RESID 14 (I): N 126.190 126.190 126.214 -0.024 RESID 14 (I): HA 4.781 4.781 4.625 0.156 RESID 14 (I): C 175.112 175.112 174.825 0.287 RESID 14 (I): CA 61.120 61.120 60.510 0.610 RESID 14 (I): CB 40.340 40.340 40.658 -0.318 RESID 14 (I): H 8.890 8.890 8.500 0.390 RESID 15 (K): N 127.020 127.020 128.244 -1.224 RESID 15 (K): HA 4.734 4.734 4.716 0.018 RESID 15 (K): C 175.409 175.409 175.439 -0.030 RESID 15 (K): CA 54.740 54.740 55.382 -0.642 RESID 15 (K): CB 35.430 35.430 33.948 1.482 RESID 15 (K): H 8.850 8.850 9.087 -0.237 RESID 16 (G): N 112.120 112.120 111.397 0.723 RESID 16 (G): C 172.566 172.566 173.548 -0.982 RESID 16 (G): CA 45.560 45.560 45.102 0.458 RESID 16 (G): H 8.870 8.870 8.668 0.202 RESID 17 (T): N 114.520 114.520 114.929 -0.409 RESID 17 (T): HA 4.753 4.753 4.450 0.303 RESID 17 (T): CA 60.360 60.360 61.589 -1.228 RESID 17 (T): CB 72.040 72.040 69.826 2.214 RESID 17 (T): H 8.380 8.380 7.512 0.868 RESID 19 (N): HA 4.778 4.778 5.035 -0.257 RESID 19 (N): C 174.616 174.616 174.303 0.313 RESID 19 (N): CA 53.700 53.700 52.722 0.978 RESID 19 (N): CB 39.018 39.018 39.702 -0.684 RESID 20 (G): N 108.600 108.600 108.135 0.465 RESID 20 (G): C 172.297 172.297 173.040 -0.743 RESID 20 (G): CA 46.310 46.310 45.169 1.141 RESID 20 (G): H 7.590 7.590 8.460 -0.870 RESID 21 (L): N 123.210 123.210 121.891 1.319 RESID 21 (L): HA 5.015 5.015 4.945 0.070 RESID 21 (L): C 176.202 176.202 174.845 1.357 RESID 21 (L): CA 54.090 54.090 55.370 -1.280 RESID 21 (L): CB 45.940 45.940 44.276 1.664 RESID 21 (L): H 8.760 8.760 8.419 0.341 RESID 22 (T): N 120.430 120.430 124.351 -3.921 RESID 22 (T): HA 5.191 5.191 5.076 0.115 RESID 22 (T): C 172.852 172.852 173.477 -0.625 RESID 22 (T): CA 61.850 61.850 61.922 -0.072 RESID 22 (T): CB 69.800 69.800 69.311 0.489 RESID 22 (T): H 9.150 9.150 9.082 0.068 RESID 23 (L): N 127.110 127.110 122.602 4.508 RESID 23 (L): HA 4.910 4.910 5.570 -0.660 RESID 23 (L): C 174.200 174.200 174.626 -0.426 RESID 23 (L): CA 52.770 52.770 53.251 -0.481 RESID 23 (L): CB 44.220 44.220 45.953 -1.733 RESID 23 (L): H 8.870 8.870 8.375 0.495 RESID 24 (H): N 124.600 124.600 120.980 3.620 RESID 24 (H): HA 4.875 4.875 5.735 -0.860 RESID 24 (H): C 174.033 174.033 172.897 1.136 RESID 24 (H): CA 56.000 56.000 54.890 1.110 RESID 24 (H): CB 30.400 30.400 34.062 -3.662 RESID 24 (H): H 9.160 9.160 8.724 0.436 RESID 25 (L): N 125.950 125.950 128.364 -2.414 RESID 25 (L): HA 4.382 4.382 5.142 -0.760 RESID 25 (L): C 175.806 175.806 174.244 1.562 RESID 25 (L): CA 53.250 53.250 53.478 -0.228 RESID 25 (L): CB 41.030 41.030 45.684 -4.654 RESID 25 (L): H 8.420 8.420 8.155 0.265 RESID 26 (D): N 126.170 126.170 126.238 -0.068 RESID 26 (D): HA 4.344 4.344 5.247 -0.903 RESID 26 (D): C 176.302 176.302 174.613 1.689 RESID 26 (D): CA 56.480 56.480 53.168 3.312 RESID 26 (D): CB 43.880 43.880 41.517 2.363 RESID 26 (D): H 8.630 8.630 8.477 0.153 RESID 27 (D): N 122.430 122.430 121.971 0.459 RESID 27 (D): HA 4.540 4.540 4.792 -0.252 RESID 27 (D): C 176.381 176.381 173.991 2.390 RESID 27 (D): CA 54.060 54.060 53.766 0.294 RESID 27 (D): CB 40.820 40.820 43.556 -2.736 RESID 27 (D): H 8.150 8.150 7.633 0.517 RESID 28 (A): N 123.520 123.520 126.561 -3.041 RESID 28 (A): HA 4.600 4.600 4.368 0.232 RESID 28 (A): C 178.324 178.324 177.196 1.128 RESID 28 (A): CA 52.860 52.860 51.510 1.350 RESID 28 (A): CB 20.790 20.790 19.750 1.040 RESID 28 (A): H 8.480 8.480 8.403 0.077 RESID 29 (C): N 115.580 115.580 118.925 -3.345 RESID 29 (C): HA 4.680 4.680 4.288 0.392 RESID 29 (C): C 174.696 174.696 173.771 0.925 RESID 29 (C): CA 56.060 56.060 60.132 -4.072 RESID 29 (C): CB 29.050 29.050 24.920 4.130 RESID 29 (C): H 7.510 7.510 8.417 -0.907 RESID 30 (S): N 119.090 119.090 113.789 5.301 RESID 30 (S): HA 4.500 4.500 4.455 0.045 RESID 30 (S): CA 58.370 58.370 56.429 1.941 RESID 30 (S): CB 64.170 64.170 65.911 -1.741 RESID 30 (S): H 9.170 9.170 7.864 1.306 RESID 31 (F): HA 4.041 4.041 4.733 -0.692 RESID 31 (F): C 176.440 176.440 175.792 0.648 RESID 31 (F): CA 62.491 62.491 55.475 7.016 RESID 31 (F): CB 39.018 39.018 39.721 -0.703 RESID 32 (D): N 116.020 116.020 124.498 -8.478 RESID 32 (D): HA 4.139 4.139 4.576 -0.437 RESID 32 (D): C 178.978 178.978 176.479 2.499 RESID 32 (D): CA 57.670 57.670 53.611 4.059 RESID 32 (D): CB 40.290 40.290 38.860 1.430 RESID 32 (D): H 8.370 8.370 8.998 -0.628 RESID 33 (E): N 120.170 120.170 119.576 0.594 RESID 33 (E): HA 4.149 4.149 4.220 -0.071 RESID 33 (E): C 179.256 179.256 178.247 1.009 RESID 33 (E): CA 58.810 58.810 58.943 -0.133 RESID 33 (E): CB 29.510 29.510 29.351 0.159 RESID 33 (E): H 7.560 7.560 8.331 -0.771 RESID 34 (L): N 121.930 121.930 119.817 2.113 RESID 34 (L): HA 3.755 3.755 4.176 -0.421 RESID 34 (L): C 178.205 178.205 179.260 -1.055 RESID 34 (L): CA 57.910 57.910 56.944 0.966 RESID 34 (L): CB 41.980 41.980 41.783 0.197 RESID 34 (L): H 7.730 7.730 8.152 -0.422 RESID 35 (L): N 118.190 118.190 120.908 -2.718 RESID 35 (L): HA 3.575 3.575 4.023 -0.448 RESID 35 (L): C 179.295 179.295 178.586 0.709 RESID 35 (L): CA 57.990 57.990 57.913 0.078 RESID 35 (L): CB 40.900 40.900 41.720 -0.820 RESID 35 (L): H 7.880 7.880 7.362 0.518 RESID 36 (D): N 118.760 118.760 119.331 -0.571 RESID 36 (D): HA 4.308 4.308 4.399 -0.091 RESID 36 (D): C 178.819 178.819 178.492 0.327 RESID 36 (D): CA 57.570 57.570 57.694 -0.124 RESID 36 (D): CB 41.500 41.500 40.738 0.762 RESID 36 (D): H 7.580 7.580 8.700 -1.120 RESID 37 (G): N 107.520 107.520 108.545 -1.025 RESID 37 (G): C 176.678 176.678 176.495 0.183 RESID 37 (G): CA 47.340 47.340 47.184 0.156 RESID 37 (G): H 8.210 8.210 8.383 -0.173 RESID 38 (L): N 123.680 123.680 123.063 0.617 RESID 38 (L): HA 4.007 4.007 4.125 -0.118 RESID 38 (L): C 177.769 177.769 178.685 -0.916 RESID 38 (L): CA 57.970 57.970 57.374 0.596 RESID 38 (L): CB 42.250 42.250 40.880 1.370 RESID 38 (L): H 8.800 8.800 7.906 0.894 RESID 39 (Q): N 118.840 118.840 119.699 -0.859 RESID 39 (Q): HA 3.887 3.887 3.948 -0.061 RESID 39 (Q): C 178.443 178.443 178.568 -0.125 RESID 39 (Q): CA 59.450 59.450 59.427 0.023 RESID 39 (Q): CB 28.400 28.400 28.376 0.024 RESID 39 (Q): H 8.460 8.460 8.370 0.090 RESID 40 (N): N 116.110 116.110 118.490 -2.380 RESID 40 (N): HA 4.488 4.488 4.474 0.014 RESID 40 (N): C 177.491 177.491 177.781 -0.290 RESID 40 (N): CA 56.330 56.330 56.224 0.106 RESID 40 (N): CB 39.230 39.230 38.529 0.701 RESID 40 (N): H 7.810 7.810 8.199 -0.389 RESID 41 (M): N 119.840 119.840 121.097 -1.257 RESID 41 (M): HA 4.344 4.344 4.116 0.228 RESID 41 (M): C 177.551 177.551 178.138 -0.587 RESID 41 (M): CA 58.140 58.140 59.517 -1.377 RESID 41 (M): CB 32.600 32.600 32.794 -0.194 RESID 41 (M): H 8.060 8.060 8.296 -0.236 RESID 42 (L): N 116.680 116.680 118.555 -1.875 RESID 42 (L): HA 4.236 4.236 3.913 0.323 RESID 42 (L): C 177.055 177.055 178.915 -1.860 RESID 42 (L): CA 55.850 55.850 57.910 -2.061 RESID 42 (L): CB 41.490 41.490 41.507 -0.017 RESID 42 (L): H 8.280 8.280 8.625 -0.345 RESID 43 (S): N 113.420 113.420 113.778 -0.358 RESID 43 (S): HA 4.452 4.452 4.181 0.271 RESID 43 (S): C 174.755 174.755 176.137 -1.382 RESID 43 (S): CA 59.340 59.340 61.303 -1.963 RESID 43 (S): CB 63.580 63.580 63.252 0.328 RESID 43 (S): H 7.650 7.650 7.705 -0.055 RESID 44 (I): N 120.390 120.390 119.207 1.183 RESID 44 (I): HA 4.188 4.188 3.958 0.230 RESID 44 (I): C 176.440 176.440 177.383 -0.943 RESID 44 (I): CA 61.500 61.500 63.618 -2.118 RESID 44 (I): CB 38.640 38.640 38.293 0.347 RESID 44 (I): H 7.590 7.590 7.410 0.180 RESID 45 (E): N 118.850 118.850 118.564 0.286 RESID 45 (E): HA 4.272 4.272 4.166 0.106 RESID 45 (E): C 176.698 176.698 177.262 -0.564 RESID 45 (E): CA 61.950 61.950 58.409 3.541 RESID 45 (E): CB 29.840 29.840 30.428 -0.588 RESID 45 (E): H 8.200 8.200 8.001 0.199 RESID 46 (Q): N 118.260 118.260 118.058 0.202 RESID 46 (Q): HA 4.212 4.212 4.507 -0.295 RESID 46 (Q): C 176.361 176.361 174.060 2.301 RESID 46 (Q): CA 56.770 56.770 55.752 1.018 RESID 46 (Q): CB 28.920 28.920 30.244 -1.323 RESID 46 (Q): H 8.270 8.270 8.038 0.232 RESID 47 (Y): N 117.690 117.690 120.789 -3.099 RESID 47 (Y): HA 4.701 4.701 4.925 -0.224 RESID 47 (Y): C 175.588 175.588 174.902 0.686 RESID 47 (Y): CA 58.290 58.290 57.170 1.119 RESID 47 (Y): CB 39.250 39.250 38.961 0.290 RESID 47 (Y): H 7.980 7.980 8.256 -0.276 RESID 48 (T): N 108.930 108.930 114.571 -5.641 RESID 48 (T): HA 4.464 4.464 4.052 0.412 RESID 48 (T): C 176.381 176.381 174.539 1.842 RESID 48 (T): CA 61.150 61.150 61.202 -0.052 RESID 48 (T): CB 70.190 70.190 67.872 2.318 RESID 48 (T): H 7.570 7.570 7.549 0.021 RESID 49 (D): N 121.350 121.350 125.745 -4.395 RESID 49 (D): HA 4.752 4.752 4.459 0.293 RESID 49 (D): C 177.015 177.015 177.095 -0.080 RESID 49 (D): CA 53.710 53.710 56.130 -2.420 RESID 49 (D): CB 41.200 41.200 41.644 -0.444 RESID 49 (D): H 8.100 8.100 7.943 0.157 RESID 50 (G): N 112.360 112.360 106.992 5.368 RESID 50 (G): C 175.449 175.449 174.620 0.829 RESID 50 (G): CA 46.000 46.000 45.120 0.880 RESID 50 (G): H 9.080 9.080 8.125 0.955 RESID 51 (K): N 119.510 119.510 121.193 -1.683 RESID 51 (K): HA 4.200 4.200 4.608 -0.408 RESID 51 (K): C 177.214 177.214 176.010 1.204 RESID 51 (K): CA 56.540 56.540 55.493 1.047 RESID 51 (K): CB 31.420 31.420 33.626 -2.205 RESID 51 (K): H 8.590 8.590 9.390 -0.800 RESID 52 (G): N 108.180 108.180 108.816 -0.636 RESID 52 (G): C 174.279 174.279 173.012 1.267 RESID 52 (G): CA 45.450 45.450 45.120 0.330 RESID 52 (G): H 8.670 8.670 7.736 0.934 RESID 53 (Q): N 120.010 120.010 119.979 0.031 RESID 53 (Q): HA 4.440 4.440 4.646 -0.206 RESID 53 (Q): C 175.001 175.001 174.743 0.258 RESID 53 (Q): CA 54.580 54.580 54.192 0.388 RESID 53 (Q): CB 30.330 30.330 31.360 -1.030 RESID 53 (Q): H 7.860 7.860 8.042 -0.182 RESID 54 (K): N 120.420 120.420 123.529 -3.109 RESID 54 (K): HA 4.704 4.704 4.966 -0.262 RESID 54 (K): C 176.753 176.753 175.872 0.881 RESID 54 (K): CA 55.830 55.830 55.190 0.640 RESID 54 (K): CB 33.850 33.850 33.206 0.644 RESID 54 (K): H 8.250 8.250 9.107 -0.857 RESID 55 (I): N 125.360 125.360 128.744 -3.384 RESID 55 (I): HA 4.169 4.169 4.627 -0.458 RESID 55 (I): C 174.405 174.405 175.153 -0.748 RESID 55 (I): CA 60.350 60.350 60.339 0.011 RESID 55 (I): CB 39.690 39.690 37.075 2.615 RESID 55 (I): H 9.050 9.050 8.677 0.373 RESID 56 (S): N 121.850 121.850 120.763 1.087 RESID 56 (S): HA 4.480 4.480 5.030 -0.550 RESID 56 (S): C 174.105 174.105 173.945 0.160 RESID 56 (S): CA 57.410 57.410 57.011 0.399 RESID 56 (S): CB 64.080 64.080 63.213 0.867 RESID 56 (S): H 8.330 8.330 7.839 0.491 RESID 57 (V): N 123.190 123.190 127.431 -4.241 RESID 57 (V): HA 4.861 4.861 4.089 0.772 RESID 57 (V): C 174.869 174.869 174.786 0.083 RESID 57 (V): CA 61.130 61.130 62.212 -1.083 RESID 57 (V): CB 33.600 33.600 30.744 2.856 RESID 57 (V): H 8.680 8.680 8.878 -0.198 RESID 58 (H): N 129.590 129.590 127.958 1.632 RESID 58 (H): HA 5.076 5.076 4.756 0.320 RESID 58 (H): C 174.351 174.351 174.886 -0.535 RESID 58 (H): CA 54.420 54.420 54.805 -0.385 RESID 58 (H): CB 31.720 31.720 29.484 2.236 RESID 58 (H): H 9.050 9.050 8.817 0.233 RESID 59 (V): N 125.260 125.260 120.772 4.488 RESID 59 (V): HA 4.408 4.408 4.374 0.034 RESID 59 (V): C 174.460 174.460 175.473 -1.013 RESID 59 (V): CA 62.370 62.370 60.805 1.565 RESID 59 (V): CB 32.760 32.760 29.455 3.305 RESID 59 (V): H 8.800 8.800 8.068 0.732 RESID 60 (K): N 128.520 128.520 127.837 0.683 RESID 60 (K): HA 4.909 4.909 4.400 0.509 RESID 60 (K): C 175.825 175.825 175.970 -0.145 RESID 60 (K): CA 54.450 54.450 56.339 -1.889 RESID 60 (K): CB 32.490 32.490 30.655 1.835 RESID 60 (K): H 9.040 9.040 8.103 0.937 RESID 61 (L): N 121.430 121.430 121.049 0.381 RESID 61 (L): HA 4.527 4.527 4.379 0.148 RESID 61 (L): C 178.910 178.910 177.556 1.354 RESID 61 (L): CA 54.410 54.410 56.206 -1.796 RESID 61 (L): CB 44.330 44.330 43.161 1.169 RESID 61 (L): H 8.700 8.700 8.231 0.469 RESID 62 (G): N 110.520 110.520 104.718 5.802 RESID 62 (G): C 175.350 175.350 173.705 1.645 RESID 62 (G): CA 46.710 46.710 44.471 2.239 RESID 62 (G): H 9.060 9.060 7.864 1.196 RESID 63 (N): N 127.090 127.090 119.131 7.959 RESID 63 (N): HA 4.778 4.778 4.400 0.378 RESID 63 (N): C 174.214 174.214 175.621 -1.407 RESID 63 (N): CA 52.910 52.910 54.097 -1.187 RESID 63 (N): CB 38.100 38.100 37.193 0.907 RESID 63 (N): H 10.390 10.390 8.681 1.709 RESID 64 (R): N 121.850 121.850 117.113 4.737 RESID 64 (R): HA 4.265 4.265 4.201 0.064 RESID 64 (R): C 174.214 174.214 177.244 -3.030 RESID 64 (R): CA 56.330 56.330 57.288 -0.959 RESID 64 (R): CB 33.860 33.860 30.594 3.266 RESID 64 (R): H 7.520 7.520 7.853 -0.333 RESID 65 (F): N 127.760 127.760 119.621 8.139 RESID 65 (F): HA 4.503 4.503 4.159 0.344 RESID 65 (F): C 176.508 176.508 174.637 1.871 RESID 65 (F): CA 56.760 56.760 58.897 -2.137 RESID 65 (F): CB 40.430 40.430 37.851 2.579 RESID 65 (F): H 8.580 8.580 8.833 -0.253 RESID 66 (L): N 125.260 125.260 123.523 1.737 RESID 66 (L): HA 4.288 4.288 4.205 0.083 RESID 66 (L): C 176.508 176.508 176.643 -0.135 RESID 66 (L): CA 53.080 53.080 53.307 -0.227 RESID 66 (L): CB 43.170 43.170 43.438 -0.268 RESID 66 (L): H 8.040 8.040 7.623 0.417 RESID 67 (Y): N 120.480 120.480 117.486 2.994 RESID 67 (Y): HA 4.515 4.515 4.570 -0.055 RESID 67 (Y): C 177.791 177.791 175.922 1.869 RESID 67 (Y): CA 58.120 58.120 54.769 3.351 RESID 67 (Y): CB 39.320 39.320 35.977 3.344 RESID 67 (Y): H 7.880 7.880 7.620 0.260 RESID 68 (K): N 125.020 125.020 123.753 1.267 RESID 68 (K): HA 4.034 4.034 4.263 -0.229 RESID 68 (K): C 178.364 178.364 178.270 0.094 RESID 68 (K): CA 60.130 60.130 58.985 1.145 RESID 68 (K): CB 32.150 32.150 32.203 -0.053 RESID 68 (K): H 9.120 9.120 7.718 1.402 RESID 69 (E): N 116.430 116.430 118.754 -2.324 RESID 69 (E): HA 4.133 4.133 4.018 0.115 RESID 69 (E): C 179.538 179.538 178.977 0.561 RESID 69 (E): CA 60.030 60.030 59.827 0.203 RESID 69 (E): CB 28.560 28.560 28.927 -0.367 RESID 69 (E): H 9.460 9.460 8.718 0.742 RESID 70 (Q): N 117.670 117.670 118.122 -0.452 RESID 70 (Q): HA 4.120 4.120 3.990 0.130 RESID 70 (Q): C 177.955 177.955 178.652 -0.697 RESID 70 (Q): CA 57.950 57.950 58.818 -0.868 RESID 70 (Q): CB 29.290 29.290 28.654 0.636 RESID 70 (Q): H 7.000 7.000 7.743 -0.743 RESID 71 (E): N 120.850 120.850 120.036 0.814 RESID 71 (E): HA 3.668 3.668 3.991 -0.323 RESID 71 (E): C 179.429 179.429 179.372 0.057 RESID 71 (E): CA 60.620 60.620 59.943 0.677 RESID 71 (E): CB 29.660 29.660 29.511 0.149 RESID 71 (E): H 8.080 8.080 7.817 0.263 RESID 72 (E): N 119.670 119.670 119.110 0.560 RESID 72 (E): HA 4.038 4.038 4.024 0.014 RESID 72 (E): C 178.446 178.446 179.135 -0.689 RESID 72 (E): CA 59.690 59.690 59.388 0.302 RESID 72 (E): CB 29.350 29.350 29.242 0.108 RESID 72 (E): H 8.390 8.390 8.601 -0.211 RESID 73 (Q): N 119.030 119.030 118.215 0.815 RESID 73 (Q): HA 4.110 4.110 4.067 0.043 RESID 73 (Q): C 179.320 179.320 178.649 0.671 RESID 73 (Q): CA 59.470 59.470 58.513 0.957 RESID 73 (Q): CB 29.480 29.480 28.115 1.365 RESID 73 (Q): H 7.730 7.730 8.206 -0.476 RESID 74 (L): N 119.760 119.760 116.342 3.418 RESID 74 (L): HA 3.918 3.918 4.362 -0.444 RESID 74 (L): C 177.818 177.818 178.766 -0.948 RESID 74 (L): CA 58.720 58.720 57.642 1.078 RESID 74 (L): CB 42.890 42.890 41.638 1.252 RESID 74 (L): H 8.290 8.290 7.485 0.805 RESID 75 (T): N 113.520 113.520 116.501 -2.981 RESID 75 (T): HA 3.680 3.680 3.964 -0.284 RESID 75 (T): C 176.480 176.480 176.425 0.055 RESID 75 (T): CA 66.990 66.990 66.823 0.167 RESID 75 (T): CB 68.640 68.640 68.300 0.340 RESID 75 (T): H 8.450 8.450 7.984 0.466 RESID 76 (E): N 121.340 121.340 121.967 -0.627 RESID 76 (E): HA 4.014 4.014 3.947 0.067 RESID 76 (E): C 178.965 178.965 178.462 0.503 RESID 76 (E): CA 59.190 59.190 59.521 -0.331 RESID 76 (E): CB 29.590 29.590 29.323 0.267 RESID 76 (E): H 8.330 8.330 8.318 0.012 RESID 77 (L): N 120.170 120.170 117.990 2.180 RESID 77 (L): HA 3.955 3.955 4.041 -0.086 RESID 77 (L): C 180.057 180.057 178.475 1.582 RESID 77 (L): CA 58.510 58.510 58.188 0.322 RESID 77 (L): CB 42.716 42.716 42.203 0.513 RESID 77 (L): H 7.560 7.560 7.461 0.099 RESID 78 (I): N 119.930 119.930 116.834 3.096 RESID 78 (I): HA 3.429 3.429 3.870 -0.441 RESID 78 (I): C 176.043 176.043 177.735 -1.692 RESID 78 (I): CA 65.740 65.740 63.057 2.683 RESID 78 (I): CB 37.960 37.960 37.630 0.330 RESID 78 (I): H 7.740 7.740 7.661 0.079 RESID 79 (A): N 116.940 116.940 123.636 -6.696 RESID 79 (A): HA 4.229 4.229 4.094 0.135 RESID 79 (A): C 178.719 178.719 179.543 -0.824 RESID 79 (A): CA 53.390 53.390 55.153 -1.763 RESID 79 (A): CB 18.500 18.500 18.049 0.451 RESID 79 (A): H 8.210 8.210 8.527 -0.317 RESID 80 (S): N 113.260 113.260 113.335 -0.075 RESID 80 (S): HA 4.253 4.253 4.295 -0.042 RESID 80 (S): C 174.869 174.869 175.194 -0.325 RESID 80 (S): CA 60.550 60.550 60.368 0.181 RESID 80 (S): CB 63.130 63.130 63.509 -0.379 RESID 80 (S): H 7.600 7.600 7.922 -0.322 RESID 81 (K): N 123.510 123.510 118.654 4.856 RESID 81 (K): HA 4.527 4.527 4.686 -0.159 RESID 81 (K): C 176.289 176.289 175.083 1.206 RESID 81 (K): CA 54.000 54.000 55.315 -1.315 RESID 81 (K): CB 30.440 30.440 32.879 -2.439 RESID 81 (K): H 7.690 7.690 7.747 -0.057 RESID 82 (K): N 120.760 120.760 121.018 -0.258 RESID 82 (K): HA 4.539 4.539 4.222 0.317 RESID 82 (K): C 176.835 176.835 176.045 0.790 RESID 82 (K): CA 59.090 59.090 56.921 2.169 RESID 82 (K): CB 32.330 32.330 30.373 1.957 RESID 82 (K): H 8.190 8.190 7.717 0.473 RESID 83 (D): N 117.280 117.280 121.145 -3.865 RESID 83 (D): HA 4.659 4.659 4.613 0.046 RESID 83 (D): C 174.460 174.460 176.250 -1.790 RESID 83 (D): CA 55.390 55.390 54.682 0.708 RESID 83 (D): CB 40.680 40.680 41.379 -0.699 RESID 83 (D): H 8.670 8.670 8.411 0.259 RESID 84 (L): N 117.780 117.780 117.966 -0.186 RESID 84 (L): HA 5.100 5.100 4.228 0.872 RESID 84 (L): C 176.753 176.753 177.563 -0.810 RESID 84 (L): CA 54.560 54.560 52.823 1.737 RESID 84 (L): CB 43.690 43.690 41.917 1.773 RESID 84 (L): H 7.640 7.640 7.553 0.087 RESID 85 (F): N 117.610 117.610 120.753 -3.143 RESID 85 (F): HA 4.754 4.754 4.569 0.185 RESID 85 (F): C 173.204 173.204 174.609 -1.405 RESID 85 (F): CA 56.400 56.400 57.457 -1.057 RESID 85 (F): CB 42.000 42.000 37.477 4.523 RESID 85 (F): H 8.280 8.280 8.299 -0.019 RESID 86 (V): N 123.600 123.600 122.269 1.331 RESID 86 (V): HA 3.882 3.882 4.784 -0.902 RESID 86 (V): C 174.651 174.651 174.891 -0.240 RESID 86 (V): CA 63.640 63.640 60.922 2.719 RESID 86 (V): CB 31.440 31.440 33.899 -2.459 RESID 86 (V): H 8.880 8.880 7.836 1.044 RESID 87 (H): N 130.690 130.690 126.989 3.701 RESID 87 (H): HA 4.420 4.420 4.776 -0.356 RESID 87 (H): C 175.497 175.497 173.538 1.959 RESID 87 (H): CA 58.090 58.090 55.743 2.346 RESID 87 (H): CB 32.870 32.870 32.676 0.194 RESID 87 (H): H 9.320 9.320 8.819 0.501 RESID 88 (S): N 109.280 109.280 121.616 -12.336 RESID 88 (S): HA 4.503 4.503 5.454 -0.951 RESID 88 (S): C 172.248 172.248 173.213 -0.965 RESID 88 (S): CA 57.560 57.560 57.004 0.556 RESID 88 (S): CB 64.890 64.890 65.148 -0.258 RESID 88 (S): H 7.370 7.370 8.279 -0.909 RESID 89 (I): N 122.260 122.260 123.858 -1.598 RESID 89 (I): HA 4.265 4.265 4.288 -0.023 RESID 89 (I): C 174.569 174.569 173.107 1.462 RESID 89 (I): CA 61.110 61.110 60.668 0.442 RESID 89 (I): CB 39.960 39.960 41.295 -1.335 RESID 89 (I): H 8.400 8.400 8.555 -0.155 RESID 90 (D): N 126.690 126.690 127.413 -0.723 RESID 90 (D): HA 5.064 5.064 5.419 -0.355 RESID 90 (D): C 174.469 174.469 175.786 -1.317 RESID 90 (D): CA 53.600 53.600 53.196 0.404 RESID 90 (D): CB 44.230 44.230 42.973 1.257 RESID 90 (D): H 8.800 8.800 8.501 0.299 RESID 91 (S): N 116.760 116.760 114.767 1.993 RESID 91 (S): HA 4.781 4.781 4.609 0.172 RESID 91 (S): C 173.164 173.164 173.461 -0.297 RESID 91 (S): CA 57.430 57.430 57.773 -0.343 RESID 91 (S): CB 65.250 65.250 63.616 1.634 RESID 91 (S): H 8.500 8.500 8.727 -0.227 RESID 92 (E): N 123.420 123.420 122.075 1.345 RESID 92 (E): HA 4.355 4.355 4.549 -0.194 RESID 92 (E): C 176.419 176.419 176.285 0.134 RESID 92 (E): CA 56.250 56.250 56.066 0.184 RESID 92 (E): CB 30.730 30.730 29.769 0.961 RESID 92 (E): H 8.620 8.620 7.777 0.843 RESID 93 (V): N 122.090 122.090 121.230 0.860 RESID 93 (V): HA 4.105 4.105 4.156 -0.051 RESID 93 (V): CA 62.240 62.240 61.966 0.274 RESID 93 (V): CB 32.860 32.860 32.808 0.052 RESID 93 (V): H 8.220 8.220 8.671 -0.451 RESID 96 (K): HA 4.079 4.079 4.516 -0.437 RESID 96 (K): C 176.053 176.053 175.511 0.542 RESID 96 (K): CA 62.497 62.497 55.561 6.936 RESID 96 (K): CB 32.776 32.776 33.106 -0.330 RESID 97 (K): N 126.170 126.170 119.500 6.670 RESID 97 (K): HA 4.300 4.300 4.485 -0.185 RESID 97 (K): C 176.665 176.665 175.169 1.496 RESID 97 (K): CA 56.730 56.730 55.305 1.425 RESID 97 (K): CB 33.020 33.020 34.594 -1.574 RESID 97 (K): H 8.500 8.500 8.250 0.250 RESID 98 (E): N 122.020 122.020 122.726 -0.706 RESID 98 (E): HA 4.226 4.226 4.456 -0.230 RESID 98 (E): C 176.382 176.382 176.521 -0.139 RESID 98 (E): CA 56.890 56.890 55.841 1.049 RESID 98 (E): CB 30.410 30.410 29.653 0.757 RESID 98 (E): H 8.470 8.470 8.822 -0.352 RESID 99 (A): N 124.770 124.770 130.423 -5.653 RESID 99 (A): HA 4.281 4.281 4.449 -0.168 RESID 99 (A): C 177.723 177.723 176.668 1.055 RESID 99 (A): CA 52.880 52.880 51.647 1.233 RESID 99 (A): CB 19.320 19.320 18.326 0.994 RESID 99 (A): H 8.310 8.310 8.706 -0.396 RESID 100 (Q): N 119.190 119.190 119.502 -0.312 RESID 100 (Q): HA 4.266 4.266 4.447 -0.181 RESID 100 (Q): CA 56.000 56.000 54.970 1.030 RESID 100 (Q): CB 29.970 29.970 30.075 -0.105 RESID 100 (Q): H 8.280 8.280 7.773 0.507 RESID 101 (Q): N 120.421 120.421 124.659 -4.238 RESID 101 (Q): HA 4.650 4.650 4.436 0.214 RESID 101 (Q): C 175.725 175.725 174.847 0.878 RESID 101 (Q): CA 56.073 56.073 55.512 0.561 RESID 101 (Q): CB 29.524 29.524 27.510 2.014 RESID 101 (Q): H 8.114 8.114 8.645 -0.531 RESID 102 (I): N 122.940 122.940 124.754 -1.814 RESID 102 (I): HA 4.119 4.119 4.409 -0.290 RESID 102 (I): C 175.916 175.916 174.721 1.195 RESID 102 (I): CA 61.260 61.260 61.026 0.234 RESID 102 (I): CB 38.790 38.790 38.348 0.442 RESID 102 (I): H 8.240 8.240 7.821 0.419 RESID 103 (R): N 125.780 125.780 128.018 -2.238 RESID 103 (R): HA 4.369 4.369 4.660 -0.291 RESID 103 (R): C 175.752 175.752 176.116 -0.364 RESID 103 (R): CA 55.940 55.940 56.246 -0.306 RESID 103 (R): CB 31.340 31.340 31.939 -0.599 RESID 103 (R): H 8.400 8.400 8.623 -0.223 RESID 104 (E): N 123.840 123.840 122.220 1.620 RESID 104 (E): HA 4.296 4.296 4.390 -0.094 RESID 104 (E): C 175.314 175.314 176.350 -1.036 RESID 104 (E): CA 56.430 56.430 56.758 -0.327 RESID 104 (E): CB 30.560 30.560 29.834 0.726 RESID 104 (E): H 8.510 8.510 8.755 -0.245 N HA C CA CB H RESID 7 (K): 3.548 0.079 0.922 0.471 0.345 -0.089 RESID 8 (K): 1.522 -0.085 0.483 0.921 -0.935 -0.265 RESID 9 (Q): 3.845 -0.064 -0.064 -0.510 1.158 -0.214 RESID 10 (Q): 6.539 -0.152 1.716 1.033 -1.913 0.495 RESID 11 (Y): -1.869 0.082 1.376 0.690 -2.757 0.023 RESID 12 (V): -7.327 -0.305 0.935 0.377 -0.310 -0.150 RESID 13 (T): -1.487 0.025 0.808 -0.065 0.649 0.231 RESID 14 (I): -0.024 0.156 0.287 0.610 -0.318 0.390 RESID 15 (K): -1.224 0.018 -0.030 -0.642 1.482 -0.237 RESID 16 (G): 0.723 ----- -0.982 0.458 ----- 0.202 RESID 17 (T): -0.409 0.303 ----- -1.228 2.214 0.868 RESID 19 (N): ----- -0.257 0.313 0.978 -0.684 ----- RESID 20 (G): 0.465 ----- -0.743 1.141 ----- -0.870 RESID 21 (L): 1.319 0.070 1.357 -1.280 1.664 0.341 RESID 22 (T): -3.921 0.115 -0.625 -0.072 0.489 0.068 RESID 23 (L): 4.508 -0.660 -0.426 -0.481 -1.733 0.495 RESID 24 (H): 3.620 -0.860 1.136 1.110 -3.662 0.436 RESID 25 (L): -2.414 -0.760 1.562 -0.228 -4.654 0.265 RESID 26 (D): -0.068 -0.903 1.689 3.312 2.363 0.153 RESID 27 (D): 0.459 -0.252 2.390 0.294 -2.736 0.517 RESID 28 (A): -3.041 0.232 1.128 1.350 1.040 0.077 RESID 29 (C): -3.345 0.392 0.925 -4.072 4.130 -0.907 RESID 30 (S): 5.301 0.045 ----- 1.941 -1.741 1.306 RESID 31 (F): ----- -0.692 0.648 7.016 -0.703 ----- RESID 32 (D): -8.478 -0.437 2.499 4.059 1.430 -0.628 RESID 33 (E): 0.594 -0.071 1.009 -0.133 0.159 -0.771 RESID 34 (L): 2.113 -0.421 -1.055 0.966 0.197 -0.422 RESID 35 (L): -2.718 -0.448 0.709 0.078 -0.820 0.518 RESID 36 (D): -0.571 -0.091 0.327 -0.124 0.762 -1.120 RESID 37 (G): -1.025 ----- 0.183 0.156 ----- -0.173 RESID 38 (L): 0.617 -0.118 -0.916 0.596 1.370 0.894 RESID 39 (Q): -0.859 -0.061 -0.125 0.023 0.024 0.090 RESID 40 (N): -2.380 0.014 -0.290 0.106 0.701 -0.389 RESID 41 (M): -1.257 0.228 -0.587 -1.377 -0.194 -0.236 RESID 42 (L): -1.875 0.323 -1.860 -2.061 -0.017 -0.345 RESID 43 (S): -0.358 0.271 -1.382 -1.963 0.328 -0.055 RESID 44 (I): 1.183 0.230 -0.943 -2.118 0.347 0.180 RESID 45 (E): 0.286 0.106 -0.564 3.541 -0.588 0.199 RESID 46 (Q): 0.202 -0.295 2.301 1.018 -1.323 0.232 RESID 47 (Y): -3.099 -0.224 0.686 1.119 0.290 -0.276 RESID 48 (T): -5.641 0.412 1.842 -0.052 2.318 0.021 RESID 49 (D): -4.395 0.293 -0.080 -2.420 -0.444 0.157 RESID 50 (G): 5.368 ----- 0.829 0.880 ----- 0.955 RESID 51 (K): -1.683 -0.408 1.204 1.047 -2.205 -0.800 RESID 52 (G): -0.636 ----- 1.267 0.330 ----- 0.934 RESID 53 (Q): 0.031 -0.206 0.258 0.388 -1.030 -0.182 RESID 54 (K): -3.109 -0.262 0.881 0.640 0.644 -0.857 RESID 55 (I): -3.384 -0.458 -0.748 0.011 2.615 0.373 RESID 56 (S): 1.087 -0.550 0.160 0.399 0.867 0.491 RESID 57 (V): -4.241 0.772 0.083 -1.083 2.856 -0.198 RESID 58 (H): 1.632 0.320 -0.535 -0.385 2.236 0.233 RESID 59 (V): 4.488 0.034 -1.013 1.565 3.305 0.732 RESID 60 (K): 0.683 0.509 -0.145 -1.889 1.835 0.937 RESID 61 (L): 0.381 0.148 1.354 -1.796 1.169 0.469 RESID 62 (G): 5.802 ----- 1.645 2.239 ----- 1.196 RESID 63 (N): 7.959 0.378 -1.407 -1.187 0.907 1.709 RESID 64 (R): 4.737 0.064 -3.030 -0.959 3.266 -0.333 RESID 65 (F): 8.139 0.344 1.871 -2.137 2.579 -0.253 RESID 66 (L): 1.737 0.083 -0.135 -0.227 -0.268 0.417 RESID 67 (Y): 2.994 -0.055 1.869 3.351 3.344 0.260 RESID 68 (K): 1.267 -0.229 0.094 1.145 -0.053 1.402 RESID 69 (E): -2.324 0.115 0.561 0.203 -0.367 0.742 RESID 70 (Q): -0.452 0.130 -0.697 -0.868 0.636 -0.743 RESID 71 (E): 0.814 -0.323 0.057 0.677 0.149 0.263 RESID 72 (E): 0.560 0.014 -0.689 0.302 0.108 -0.211 RESID 73 (Q): 0.815 0.043 0.671 0.957 1.365 -0.476 RESID 74 (L): 3.418 -0.444 -0.948 1.078 1.252 0.805 RESID 75 (T): -2.981 -0.284 0.055 0.167 0.340 0.466 RESID 76 (E): -0.627 0.067 0.503 -0.331 0.267 0.012 RESID 77 (L): 2.180 -0.086 1.582 0.322 0.513 0.099 RESID 78 (I): 3.096 -0.441 -1.692 2.683 0.330 0.079 RESID 79 (A): -6.696 0.135 -0.824 -1.763 0.451 -0.317 RESID 80 (S): -0.075 -0.042 -0.325 0.181 -0.379 -0.322 RESID 81 (K): 4.856 -0.159 1.206 -1.315 -2.439 -0.057 RESID 82 (K): -0.258 0.317 0.790 2.169 1.957 0.473 RESID 83 (D): -3.865 0.046 -1.790 0.708 -0.699 0.259 RESID 84 (L): -0.186 0.872 -0.810 1.737 1.773 0.087 RESID 85 (F): -3.143 0.185 -1.405 -1.057 4.523 -0.019 RESID 86 (V): 1.331 -0.902 -0.240 2.719 -2.459 1.044 RESID 87 (H): 3.701 -0.356 1.959 2.346 0.194 0.501 RESID 88 (S): -12.336 -0.951 -0.965 0.556 -0.258 -0.909 RESID 89 (I): -1.598 -0.023 1.462 0.442 -1.335 -0.155 RESID 90 (D): -0.723 -0.355 -1.317 0.404 1.257 0.299 RESID 91 (S): 1.993 0.172 -0.297 -0.343 1.634 -0.227 RESID 92 (E): 1.345 -0.194 0.134 0.184 0.961 0.843 RESID 93 (V): 0.860 -0.051 ----- 0.274 0.052 -0.451 RESID 96 (K): ----- -0.437 0.542 6.936 -0.330 ----- RESID 97 (K): 6.670 -0.185 1.496 1.425 -1.574 0.250 RESID 98 (E): -0.706 -0.230 -0.139 1.049 0.757 -0.352 RESID 99 (A): -5.653 -0.168 1.055 1.233 0.994 -0.396 RESID 100 (Q): -0.312 -0.181 ----- 1.030 -0.105 0.507 RESID 101 (Q): -4.238 0.214 0.878 0.561 2.014 -0.531 RESID 102 (I): -1.814 -0.290 1.195 0.234 0.442 0.419 RESID 103 (R): -2.238 -0.291 -0.364 -0.306 -0.599 -0.223 RESID 104 (E): 1.620 -0.094 -1.036 -0.327 0.726 -0.245 DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 92 Average Difference: 0.051 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 100 Average Difference: 0.060 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 92 Average Difference: -0.234 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 96 Average Difference: -0.435 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 90 Average Difference: -0.360 +/- 1.618 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 92 Average Difference: -0.109 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.302 0.019 RESID 6 (T): C 174.339 174.339 174.800 -0.461 RESID 6 (T): CA 62.139 62.139 61.517 0.622 RESID 6 (T): CB 69.788 69.788 69.514 0.274 RESID 7 (K): N 124.350 124.350 119.984 4.366 RESID 7 (K): HA 4.265 4.265 4.356 -0.091 RESID 7 (K): C 176.341 176.341 175.562 0.779 RESID 7 (K): CA 56.980 56.980 56.264 0.716 RESID 7 (K): CB 33.110 33.110 32.836 0.274 RESID 7 (K): H 8.320 8.320 8.366 -0.046 RESID 8 (K): N 123.170 123.170 120.867 2.303 RESID 8 (K): HA 4.253 4.253 4.480 -0.227 RESID 8 (K): C 176.083 176.083 175.675 0.408 RESID 8 (K): CA 56.450 56.450 55.613 0.837 RESID 8 (K): CB 33.480 33.480 34.485 -1.005 RESID 8 (K): H 8.340 8.340 8.578 -0.238 RESID 9 (Q): N 123.010 123.010 118.979 4.031 RESID 9 (Q): HA 4.289 4.289 4.399 -0.110 RESID 9 (Q): C 174.914 174.914 175.150 -0.236 RESID 9 (Q): CA 56.520 56.520 56.818 -0.298 RESID 9 (Q): CB 30.790 30.790 29.276 1.514 RESID 9 (Q): H 8.440 8.440 8.434 0.006 RESID 10 (Q): N 121.180 121.180 118.085 3.095 RESID 10 (Q): HA 4.769 4.769 4.875 -0.106 RESID 10 (Q): C 175.865 175.865 174.941 0.924 RESID 10 (Q): CA 55.580 55.580 54.986 0.594 RESID 10 (Q): CB 29.630 29.630 31.375 -1.744 RESID 10 (Q): H 8.170 8.170 7.922 0.248 RESID 11 (Y): N 120.110 120.110 121.831 -1.721 RESID 11 (Y): HA 4.769 4.769 4.611 0.158 RESID 11 (Y): C 174.319 174.319 173.060 1.259 RESID 11 (Y): CA 58.490 58.490 57.510 0.980 RESID 11 (Y): CB 39.350 39.350 42.480 -3.130 RESID 11 (Y): H 8.470 8.470 8.520 -0.050 RESID 12 (V): N 117.030 117.030 121.480 -4.450 RESID 12 (V): HA 4.793 4.793 5.056 -0.263 RESID 12 (V): C 174.636 174.636 173.742 0.894 RESID 12 (V): CA 60.730 60.730 60.713 0.017 RESID 12 (V): CB 34.790 34.790 34.881 -0.091 RESID 12 (V): H 7.590 7.590 8.546 -0.956 RESID 13 (T): N 121.770 121.770 123.358 -1.588 RESID 13 (T): HA 4.615 4.615 4.573 0.042 RESID 13 (T): C 173.030 173.030 172.332 0.698 RESID 13 (T): CA 61.540 61.540 61.552 -0.012 RESID 13 (T): CB 71.050 71.050 71.568 -0.518 RESID 13 (T): H 8.620 8.620 8.263 0.357 RESID 14 (I): N 126.190 126.190 124.466 1.724 RESID 14 (I): HA 4.781 4.781 4.359 0.422 RESID 14 (I): C 175.112 175.112 174.811 0.301 RESID 14 (I): CA 61.120 61.120 60.181 0.939 RESID 14 (I): CB 40.340 40.340 40.666 -0.326 RESID 14 (I): H 8.890 8.890 8.463 0.427 RESID 15 (K): N 127.020 127.020 128.227 -1.207 RESID 15 (K): HA 4.734 4.734 4.678 0.056 RESID 15 (K): C 175.409 175.409 174.860 0.549 RESID 15 (K): CA 54.740 54.740 55.730 -0.990 RESID 15 (K): CB 35.430 35.430 35.048 0.382 RESID 15 (K): H 8.850 8.850 8.886 -0.036 RESID 16 (G): N 112.120 112.120 113.036 -0.916 RESID 16 (G): C 172.566 172.566 173.146 -0.580 RESID 16 (G): CA 45.560 45.560 45.332 0.228 RESID 16 (G): H 8.870 8.870 8.578 0.292 RESID 17 (T): N 114.520 114.520 114.903 -0.383 RESID 17 (T): HA 4.753 4.753 4.485 0.268 RESID 17 (T): CA 60.360 60.360 61.913 -1.553 RESID 17 (T): CB 72.040 72.040 70.209 1.831 RESID 17 (T): H 8.380 8.380 7.707 0.673 RESID 19 (N): HA 4.778 4.778 4.825 -0.047 RESID 19 (N): C 174.616 174.616 174.357 0.259 RESID 19 (N): CA 53.700 53.700 52.662 1.038 RESID 19 (N): CB 39.018 39.018 40.959 -1.941 RESID 20 (G): N 108.600 108.600 108.170 0.430 RESID 20 (G): C 172.297 172.297 173.365 -1.068 RESID 20 (G): CA 46.310 46.310 45.695 0.615 RESID 20 (G): H 7.590 7.590 8.455 -0.865 RESID 21 (L): N 123.210 123.210 121.730 1.480 RESID 21 (L): HA 5.015 5.015 4.865 0.150 RESID 21 (L): C 176.202 176.202 174.814 1.388 RESID 21 (L): CA 54.090 54.090 55.548 -1.458 RESID 21 (L): CB 45.940 45.940 44.679 1.261 RESID 21 (L): H 8.760 8.760 8.246 0.514 RESID 22 (T): N 120.430 120.430 124.631 -4.201 RESID 22 (T): HA 5.191 5.191 5.045 0.146 RESID 22 (T): C 172.852 172.852 173.254 -0.402 RESID 22 (T): CA 61.850 61.850 61.621 0.229 RESID 22 (T): CB 69.800 69.800 69.508 0.292 RESID 22 (T): H 9.150 9.150 9.062 0.088 RESID 23 (L): N 127.110 127.110 123.013 4.097 RESID 23 (L): HA 4.910 4.910 5.411 -0.501 RESID 23 (L): C 174.200 174.200 174.363 -0.163 RESID 23 (L): CA 52.770 52.770 53.783 -1.013 RESID 23 (L): CB 44.220 44.220 45.478 -1.258 RESID 23 (L): H 8.870 8.870 8.007 0.863 RESID 24 (H): N 124.600 124.600 113.994 10.606 RESID 24 (H): HA 4.875 4.875 5.722 -0.847 RESID 24 (H): C 174.033 174.033 172.952 1.081 RESID 24 (H): CA 56.000 56.000 54.856 1.144 RESID 24 (H): CB 30.400 30.400 32.898 -2.498 RESID 24 (H): H 9.160 9.160 8.676 0.484 RESID 25 (L): N 125.950 125.950 124.892 1.058 RESID 25 (L): HA 4.382 4.382 4.942 -0.560 RESID 25 (L): C 175.806 175.806 174.613 1.193 RESID 25 (L): CA 53.250 53.250 53.693 -0.443 RESID 25 (L): CB 41.030 41.030 45.698 -4.668 RESID 25 (L): H 8.420 8.420 8.445 -0.025 RESID 26 (D): N 126.170 126.170 127.490 -1.320 RESID 26 (D): HA 4.344 4.344 5.285 -0.941 RESID 26 (D): C 176.302 176.302 174.193 2.109 RESID 26 (D): CA 56.480 56.480 53.955 2.525 RESID 26 (D): CB 43.880 43.880 42.013 1.867 RESID 26 (D): H 8.630 8.630 9.115 -0.485 RESID 27 (D): N 122.430 122.430 121.649 0.781 RESID 27 (D): HA 4.540 4.540 4.719 -0.179 RESID 27 (D): C 176.381 176.381 174.373 2.008 RESID 27 (D): CA 54.060 54.060 53.593 0.467 RESID 27 (D): CB 40.820 40.820 43.947 -3.127 RESID 27 (D): H 8.150 8.150 7.681 0.469 RESID 28 (A): N 123.520 123.520 126.692 -3.172 RESID 28 (A): HA 4.600 4.600 4.631 -0.031 RESID 28 (A): C 178.324 178.324 177.806 0.518 RESID 28 (A): CA 52.860 52.860 51.423 1.437 RESID 28 (A): CB 20.790 20.790 20.325 0.465 RESID 28 (A): H 8.480 8.480 8.458 0.022 RESID 29 (C): N 115.580 115.580 116.907 -1.327 RESID 29 (C): HA 4.680 4.680 4.229 0.451 RESID 29 (C): C 174.696 174.696 173.652 1.044 RESID 29 (C): CA 56.060 56.060 59.960 -3.900 RESID 29 (C): CB 29.050 29.050 24.547 4.503 RESID 29 (C): H 7.510 7.510 8.363 -0.853 RESID 30 (S): N 119.090 119.090 112.931 6.159 RESID 30 (S): HA 4.500 4.500 4.663 -0.163 RESID 30 (S): CA 58.370 58.370 56.892 1.478 RESID 30 (S): CB 64.170 64.170 66.300 -2.130 RESID 30 (S): H 9.170 9.170 7.848 1.322 RESID 31 (F): HA 4.041 4.041 4.732 -0.691 RESID 31 (F): C 176.440 176.440 176.530 -0.090 RESID 31 (F): CA 62.491 62.491 56.610 5.881 RESID 31 (F): CB 39.018 39.018 40.910 -1.892 RESID 32 (D): N 116.020 116.020 126.161 -10.141 RESID 32 (D): HA 4.139 4.139 4.601 -0.462 RESID 32 (D): C 178.978 178.978 176.420 2.558 RESID 32 (D): CA 57.670 57.670 53.844 3.826 RESID 32 (D): CB 40.290 40.290 38.986 1.304 RESID 32 (D): H 8.370 8.370 8.897 -0.527 RESID 33 (E): N 120.170 120.170 121.307 -1.137 RESID 33 (E): HA 4.149 4.149 4.092 0.057 RESID 33 (E): C 179.256 179.256 178.638 0.618 RESID 33 (E): CA 58.810 58.810 59.265 -0.455 RESID 33 (E): CB 29.510 29.510 29.622 -0.112 RESID 33 (E): H 7.560 7.560 8.093 -0.533 RESID 34 (L): N 121.930 121.930 118.796 3.134 RESID 34 (L): HA 3.755 3.755 4.038 -0.283 RESID 34 (L): C 178.205 178.205 178.504 -0.299 RESID 34 (L): CA 57.910 57.910 57.299 0.611 RESID 34 (L): CB 41.980 41.980 41.769 0.211 RESID 34 (L): H 7.730 7.730 8.245 -0.515 RESID 35 (L): N 118.190 118.190 119.916 -1.726 RESID 35 (L): HA 3.575 3.575 3.920 -0.345 RESID 35 (L): C 179.295 179.295 178.392 0.903 RESID 35 (L): CA 57.990 57.990 57.696 0.294 RESID 35 (L): CB 40.900 40.900 41.876 -0.976 RESID 35 (L): H 7.880 7.880 7.409 0.471 RESID 36 (D): N 118.760 118.760 118.623 0.137 RESID 36 (D): HA 4.308 4.308 4.329 -0.021 RESID 36 (D): C 178.819 178.819 178.648 0.171 RESID 36 (D): CA 57.570 57.570 57.729 -0.159 RESID 36 (D): CB 41.500 41.500 40.518 0.982 RESID 36 (D): H 7.580 7.580 8.261 -0.681 RESID 37 (G): N 107.520 107.520 108.303 -0.783 RESID 37 (G): C 176.678 176.678 176.434 0.244 RESID 37 (G): CA 47.340 47.340 47.125 0.215 RESID 37 (G): H 8.210 8.210 7.929 0.281 RESID 38 (L): N 123.680 123.680 122.912 0.768 RESID 38 (L): HA 4.007 4.007 4.036 -0.029 RESID 38 (L): C 177.769 177.769 179.055 -1.286 RESID 38 (L): CA 57.970 57.970 57.522 0.448 RESID 38 (L): CB 42.250 42.250 41.147 1.103 RESID 38 (L): H 8.800 8.800 7.717 1.083 RESID 39 (Q): N 118.840 118.840 118.706 0.134 RESID 39 (Q): HA 3.887 3.887 3.865 0.022 RESID 39 (Q): C 178.443 178.443 178.840 -0.397 RESID 39 (Q): CA 59.450 59.450 59.658 -0.208 RESID 39 (Q): CB 28.400 28.400 28.350 0.050 RESID 39 (Q): H 8.460 8.460 8.158 0.302 RESID 40 (N): N 116.110 116.110 118.682 -2.572 RESID 40 (N): HA 4.488 4.488 4.445 0.043 RESID 40 (N): C 177.491 177.491 177.572 -0.081 RESID 40 (N): CA 56.330 56.330 56.372 -0.042 RESID 40 (N): CB 39.230 39.230 38.547 0.683 RESID 40 (N): H 7.810 7.810 8.050 -0.240 RESID 41 (M): N 119.840 119.840 121.128 -1.288 RESID 41 (M): HA 4.344 4.344 4.067 0.277 RESID 41 (M): C 177.551 177.551 178.223 -0.672 RESID 41 (M): CA 58.140 58.140 59.327 -1.187 RESID 41 (M): CB 32.600 32.600 32.649 -0.049 RESID 41 (M): H 8.060 8.060 8.155 -0.095 RESID 42 (L): N 116.680 116.680 118.636 -1.956 RESID 42 (L): HA 4.236 4.236 3.910 0.326 RESID 42 (L): C 177.055 177.055 179.231 -2.176 RESID 42 (L): CA 55.850 55.850 57.931 -2.081 RESID 42 (L): CB 41.490 41.490 41.460 0.030 RESID 42 (L): H 8.280 8.280 8.672 -0.392 RESID 43 (S): N 113.420 113.420 114.178 -0.758 RESID 43 (S): HA 4.452 4.452 4.287 0.165 RESID 43 (S): C 174.755 174.755 175.702 -0.947 RESID 43 (S): CA 59.340 59.340 61.651 -2.312 RESID 43 (S): CB 63.580 63.580 63.443 0.138 RESID 43 (S): H 7.650 7.650 7.834 -0.184 RESID 44 (I): N 120.390 120.390 118.554 1.836 RESID 44 (I): HA 4.188 4.188 3.976 0.212 RESID 44 (I): C 176.440 176.440 176.645 -0.205 RESID 44 (I): CA 61.500 61.500 63.065 -1.565 RESID 44 (I): CB 38.640 38.640 38.286 0.354 RESID 44 (I): H 7.590 7.590 7.627 -0.037 RESID 45 (E): N 118.850 118.850 119.619 -0.769 RESID 45 (E): HA 4.272 4.272 4.250 0.022 RESID 45 (E): C 176.698 176.698 176.687 0.011 RESID 45 (E): CA 61.950 61.950 58.383 3.567 RESID 45 (E): CB 29.840 29.840 31.151 -1.311 RESID 45 (E): H 8.200 8.200 7.932 0.268 RESID 46 (Q): N 118.260 118.260 112.086 6.174 RESID 46 (Q): HA 4.212 4.212 4.465 -0.253 RESID 46 (Q): C 176.361 176.361 174.095 2.266 RESID 46 (Q): CA 56.770 56.770 55.159 1.611 RESID 46 (Q): CB 28.920 28.920 31.323 -2.403 RESID 46 (Q): H 8.270 8.270 8.281 -0.011 RESID 47 (Y): N 117.690 117.690 113.728 3.962 RESID 47 (Y): HA 4.701 4.701 4.818 -0.117 RESID 47 (Y): C 175.588 175.588 174.622 0.966 RESID 47 (Y): CA 58.290 58.290 57.973 0.317 RESID 47 (Y): CB 39.250 39.250 39.887 -0.637 RESID 47 (Y): H 7.980 7.980 8.086 -0.106 RESID 48 (T): N 108.930 108.930 118.526 -9.596 RESID 48 (T): HA 4.464 4.464 4.320 0.144 RESID 48 (T): C 176.381 176.381 174.901 1.480 RESID 48 (T): CA 61.150 61.150 62.400 -1.250 RESID 48 (T): CB 70.190 70.190 67.915 2.276 RESID 48 (T): H 7.570 7.570 7.356 0.214 RESID 49 (D): N 121.350 121.350 125.708 -4.358 RESID 49 (D): HA 4.752 4.752 4.447 0.304 RESID 49 (D): C 177.015 177.015 177.239 -0.224 RESID 49 (D): CA 53.710 53.710 55.417 -1.707 RESID 49 (D): CB 41.200 41.200 41.125 0.075 RESID 49 (D): H 8.100 8.100 8.082 0.018 RESID 50 (G): N 112.360 112.360 107.434 4.926 RESID 50 (G): C 175.449 175.449 174.242 1.207 RESID 50 (G): CA 46.000 46.000 44.785 1.216 RESID 50 (G): H 9.080 9.080 8.598 0.482 RESID 51 (K): N 119.510 119.510 120.702 -1.192 RESID 51 (K): HA 4.200 4.200 4.537 -0.337 RESID 51 (K): C 177.214 177.214 175.400 1.814 RESID 51 (K): CA 56.540 56.540 55.363 1.177 RESID 51 (K): CB 31.420 31.420 32.972 -1.552 RESID 51 (K): H 8.590 8.590 8.476 0.114 RESID 52 (G): N 108.180 108.180 110.150 -1.970 RESID 52 (G): C 174.279 174.279 173.518 0.761 RESID 52 (G): CA 45.450 45.450 45.117 0.333 RESID 52 (G): H 8.670 8.670 7.838 0.832 RESID 53 (Q): N 120.010 120.010 119.785 0.225 RESID 53 (Q): HA 4.440 4.440 4.277 0.163 RESID 53 (Q): C 175.001 175.001 174.697 0.304 RESID 53 (Q): CA 54.580 54.580 55.025 -0.445 RESID 53 (Q): CB 30.330 30.330 29.958 0.372 RESID 53 (Q): H 7.860 7.860 8.094 -0.234 RESID 54 (K): N 120.420 120.420 124.938 -4.518 RESID 54 (K): HA 4.704 4.704 4.957 -0.253 RESID 54 (K): C 176.753 176.753 175.509 1.244 RESID 54 (K): CA 55.830 55.830 55.170 0.660 RESID 54 (K): CB 33.850 33.850 34.306 -0.456 RESID 54 (K): H 8.250 8.250 9.032 -0.782 RESID 55 (I): N 125.360 125.360 130.062 -4.702 RESID 55 (I): HA 4.169 4.169 4.619 -0.450 RESID 55 (I): C 174.405 174.405 175.133 -0.728 RESID 55 (I): CA 60.350 60.350 59.964 0.386 RESID 55 (I): CB 39.690 39.690 37.512 2.178 RESID 55 (I): H 9.050 9.050 8.360 0.690 RESID 56 (S): N 121.850 121.850 120.886 0.964 RESID 56 (S): HA 4.480 4.480 4.760 -0.280 RESID 56 (S): C 174.105 174.105 173.932 0.173 RESID 56 (S): CA 57.410 57.410 57.275 0.135 RESID 56 (S): CB 64.080 64.080 62.599 1.482 RESID 56 (S): H 8.330 8.330 7.967 0.363 RESID 57 (V): N 123.190 123.190 126.858 -3.668 RESID 57 (V): HA 4.861 4.861 4.049 0.812 RESID 57 (V): C 174.869 174.869 175.022 -0.153 RESID 57 (V): CA 61.130 61.130 62.628 -1.498 RESID 57 (V): CB 33.600 33.600 30.979 2.621 RESID 57 (V): H 8.680 8.680 7.831 0.849 RESID 58 (H): N 129.590 129.590 128.417 1.173 RESID 58 (H): HA 5.076 5.076 5.058 0.018 RESID 58 (H): C 174.351 174.351 174.359 -0.008 RESID 58 (H): CA 54.420 54.420 54.045 0.375 RESID 58 (H): CB 31.720 31.720 31.150 0.570 RESID 58 (H): H 9.050 9.050 8.286 0.764 RESID 59 (V): N 125.260 125.260 121.661 3.599 RESID 59 (V): HA 4.408 4.408 4.532 -0.124 RESID 59 (V): C 174.460 174.460 174.880 -0.420 RESID 59 (V): CA 62.370 62.370 60.607 1.763 RESID 59 (V): CB 32.760 32.760 31.440 1.320 RESID 59 (V): H 8.800 8.800 9.241 -0.441 RESID 60 (K): N 128.520 128.520 127.499 1.021 RESID 60 (K): HA 4.909 4.909 4.813 0.096 RESID 60 (K): C 175.825 175.825 177.247 -1.422 RESID 60 (K): CA 54.450 54.450 55.266 -0.816 RESID 60 (K): CB 32.490 32.490 32.124 0.366 RESID 60 (K): H 9.040 9.040 8.402 0.638 RESID 61 (L): N 121.430 121.430 121.091 0.339 RESID 61 (L): HA 4.527 4.527 4.338 0.189 RESID 61 (L): C 178.910 178.910 177.289 1.621 RESID 61 (L): CA 54.410 54.410 56.681 -2.271 RESID 61 (L): CB 44.330 44.330 43.127 1.204 RESID 61 (L): H 8.700 8.700 7.527 1.173 RESID 62 (G): N 110.520 110.520 103.833 6.687 RESID 62 (G): C 175.350 175.350 173.815 1.535 RESID 62 (G): CA 46.710 46.710 44.542 2.168 RESID 62 (G): H 9.060 9.060 7.748 1.312 RESID 63 (N): N 127.090 127.090 120.597 6.493 RESID 63 (N): HA 4.778 4.778 4.311 0.467 RESID 63 (N): C 174.214 174.214 176.303 -2.089 RESID 63 (N): CA 52.910 52.910 54.444 -1.534 RESID 63 (N): CB 38.100 38.100 37.551 0.549 RESID 63 (N): H 10.390 10.390 8.463 1.927 RESID 64 (R): N 121.850 121.850 117.566 4.284 RESID 64 (R): HA 4.265 4.265 4.197 0.068 RESID 64 (R): C 174.214 174.214 176.265 -2.051 RESID 64 (R): CA 56.330 56.330 57.201 -0.871 RESID 64 (R): CB 33.860 33.860 30.015 3.845 RESID 64 (R): H 7.520 7.520 8.303 -0.783 RESID 65 (F): N 127.760 127.760 115.709 12.051 RESID 65 (F): HA 4.503 4.503 4.213 0.290 RESID 65 (F): C 176.508 176.508 174.522 1.986 RESID 65 (F): CA 56.760 56.760 58.346 -1.586 RESID 65 (F): CB 40.430 40.430 38.005 2.425 RESID 65 (F): H 8.580 8.580 8.012 0.568 RESID 66 (L): N 125.260 125.260 119.057 6.203 RESID 66 (L): HA 4.288 4.288 3.841 0.447 RESID 66 (L): C 176.508 176.508 177.086 -0.578 RESID 66 (L): CA 53.080 53.080 53.949 -0.869 RESID 66 (L): CB 43.170 43.170 43.282 -0.112 RESID 66 (L): H 8.040 8.040 7.543 0.497 RESID 67 (Y): N 120.480 120.480 120.103 0.377 RESID 67 (Y): HA 4.515 4.515 4.465 0.050 RESID 67 (Y): C 177.791 177.791 176.317 1.474 RESID 67 (Y): CA 58.120 58.120 55.141 2.979 RESID 67 (Y): CB 39.320 39.320 36.074 3.246 RESID 67 (Y): H 7.880 7.880 7.300 0.580 RESID 68 (K): N 125.020 125.020 124.779 0.241 RESID 68 (K): HA 4.034 4.034 4.140 -0.106 RESID 68 (K): C 178.364 178.364 177.966 0.398 RESID 68 (K): CA 60.130 60.130 59.186 0.944 RESID 68 (K): CB 32.150 32.150 32.118 0.032 RESID 68 (K): H 9.120 9.120 7.915 1.205 RESID 69 (E): N 116.430 116.430 117.996 -1.566 RESID 69 (E): HA 4.133 4.133 4.086 0.047 RESID 69 (E): C 179.538 179.538 178.397 1.141 RESID 69 (E): CA 60.030 60.030 58.990 1.040 RESID 69 (E): CB 28.560 28.560 28.974 -0.414 RESID 69 (E): H 9.460 9.460 8.357 1.103 RESID 70 (Q): N 117.670 117.670 118.815 -1.145 RESID 70 (Q): HA 4.120 4.120 4.024 0.096 RESID 70 (Q): C 177.955 177.955 178.291 -0.336 RESID 70 (Q): CA 57.950 57.950 59.678 -1.728 RESID 70 (Q): CB 29.290 29.290 28.855 0.435 RESID 70 (Q): H 7.000 7.000 8.374 -1.374 RESID 71 (E): N 120.850 120.850 117.998 2.852 RESID 71 (E): HA 3.668 3.668 4.115 -0.447 RESID 71 (E): C 179.429 179.429 179.365 0.064 RESID 71 (E): CA 60.620 60.620 59.321 1.299 RESID 71 (E): CB 29.660 29.660 28.960 0.700 RESID 71 (E): H 8.080 8.080 8.206 -0.126 RESID 72 (E): N 119.670 119.670 120.673 -1.003 RESID 72 (E): HA 4.038 4.038 4.031 0.007 RESID 72 (E): C 178.446 178.446 178.654 -0.208 RESID 72 (E): CA 59.690 59.690 59.924 -0.234 RESID 72 (E): CB 29.350 29.350 29.252 0.098 RESID 72 (E): H 8.390 8.390 7.778 0.612 RESID 73 (Q): N 119.030 119.030 117.903 1.127 RESID 73 (Q): HA 4.110 4.110 4.062 0.048 RESID 73 (Q): C 179.320 179.320 177.616 1.704 RESID 73 (Q): CA 59.470 59.470 58.642 0.828 RESID 73 (Q): CB 29.480 29.480 28.299 1.181 RESID 73 (Q): H 7.730 7.730 8.382 -0.652 RESID 74 (L): N 119.760 119.760 113.099 6.661 RESID 74 (L): HA 3.918 3.918 4.539 -0.621 RESID 74 (L): C 177.818 177.818 178.666 -0.848 RESID 74 (L): CA 58.720 58.720 56.726 1.994 RESID 74 (L): CB 42.890 42.890 42.041 0.849 RESID 74 (L): H 8.290 8.290 7.285 1.005 RESID 75 (T): N 113.520 113.520 117.460 -3.940 RESID 75 (T): HA 3.680 3.680 4.024 -0.344 RESID 75 (T): C 176.480 176.480 176.465 0.015 RESID 75 (T): CA 66.990 66.990 67.215 -0.225 RESID 75 (T): CB 68.640 68.640 68.452 0.188 RESID 75 (T): H 8.450 8.450 8.201 0.249 RESID 76 (E): N 121.340 121.340 120.987 0.353 RESID 76 (E): HA 4.014 4.014 4.036 -0.022 RESID 76 (E): C 178.965 178.965 177.922 1.043 RESID 76 (E): CA 59.190 59.190 59.233 -0.043 RESID 76 (E): CB 29.590 29.590 29.273 0.317 RESID 76 (E): H 8.330 8.330 8.363 -0.033 RESID 77 (L): N 120.170 120.170 116.806 3.364 RESID 77 (L): HA 3.955 3.955 4.159 -0.204 RESID 77 (L): C 180.057 180.057 177.965 2.092 RESID 77 (L): CA 58.510 58.510 56.305 2.205 RESID 77 (L): CB 42.716 42.716 41.433 1.283 RESID 77 (L): H 7.560 7.560 7.331 0.229 RESID 78 (I): N 119.930 119.930 115.248 4.682 RESID 78 (I): HA 3.429 3.429 4.073 -0.644 RESID 78 (I): C 176.043 176.043 177.929 -1.886 RESID 78 (I): CA 65.740 65.740 62.265 3.475 RESID 78 (I): CB 37.960 37.960 38.543 -0.583 RESID 78 (I): H 7.740 7.740 7.577 0.163 RESID 79 (A): N 116.940 116.940 123.889 -6.949 RESID 79 (A): HA 4.229 4.229 4.095 0.134 RESID 79 (A): C 178.719 178.719 179.523 -0.804 RESID 79 (A): CA 53.390 53.390 55.087 -1.697 RESID 79 (A): CB 18.500 18.500 17.921 0.580 RESID 79 (A): H 8.210 8.210 8.152 0.058 RESID 80 (S): N 113.260 113.260 113.865 -0.605 RESID 80 (S): HA 4.253 4.253 4.302 -0.049 RESID 80 (S): C 174.869 174.869 175.117 -0.248 RESID 80 (S): CA 60.550 60.550 60.599 -0.049 RESID 80 (S): CB 63.130 63.130 63.310 -0.180 RESID 80 (S): H 7.600 7.600 8.123 -0.523 RESID 81 (K): N 123.510 123.510 118.553 4.957 RESID 81 (K): HA 4.527 4.527 4.637 -0.110 RESID 81 (K): C 176.289 176.289 174.892 1.397 RESID 81 (K): CA 54.000 54.000 55.247 -1.247 RESID 81 (K): CB 30.440 30.440 32.473 -2.033 RESID 81 (K): H 7.690 7.690 7.672 0.018 RESID 82 (K): N 120.760 120.760 121.465 -0.705 RESID 82 (K): HA 4.539 4.539 4.159 0.380 RESID 82 (K): C 176.835 176.835 175.920 0.915 RESID 82 (K): CA 59.090 59.090 57.044 2.046 RESID 82 (K): CB 32.330 32.330 30.341 1.989 RESID 82 (K): H 8.190 8.190 7.680 0.510 RESID 83 (D): N 117.280 117.280 121.646 -4.366 RESID 83 (D): HA 4.659 4.659 4.677 -0.018 RESID 83 (D): C 174.460 174.460 176.154 -1.694 RESID 83 (D): CA 55.390 55.390 54.209 1.181 RESID 83 (D): CB 40.680 40.680 41.460 -0.780 RESID 83 (D): H 8.670 8.670 8.412 0.258 RESID 84 (L): N 117.780 117.780 118.379 -0.599 RESID 84 (L): HA 5.100 5.100 4.078 1.022 RESID 84 (L): C 176.753 176.753 177.830 -1.077 RESID 84 (L): CA 54.560 54.560 52.652 1.908 RESID 84 (L): CB 43.690 43.690 41.636 2.054 RESID 84 (L): H 7.640 7.640 7.636 0.004 RESID 85 (F): N 117.610 117.610 121.158 -3.548 RESID 85 (F): HA 4.754 4.754 4.531 0.223 RESID 85 (F): C 173.204 173.204 174.820 -1.616 RESID 85 (F): CA 56.400 56.400 56.889 -0.489 RESID 85 (F): CB 42.000 42.000 36.820 5.180 RESID 85 (F): H 8.280 8.280 8.231 0.049 RESID 86 (V): N 123.600 123.600 121.593 2.007 RESID 86 (V): HA 3.882 3.882 4.477 -0.595 RESID 86 (V): C 174.651 174.651 175.145 -0.494 RESID 86 (V): CA 63.640 63.640 61.460 2.180 RESID 86 (V): CB 31.440 31.440 33.489 -2.049 RESID 86 (V): H 8.880 8.880 7.977 0.903 RESID 87 (H): N 130.690 130.690 126.623 4.067 RESID 87 (H): HA 4.420 4.420 4.859 -0.439 RESID 87 (H): C 175.497 175.497 173.351 2.146 RESID 87 (H): CA 58.090 58.090 55.437 2.653 RESID 87 (H): CB 32.870 32.870 32.354 0.516 RESID 87 (H): H 9.320 9.320 8.600 0.720 RESID 88 (S): N 109.280 109.280 118.975 -9.695 RESID 88 (S): HA 4.503 4.503 5.676 -1.173 RESID 88 (S): C 172.248 172.248 173.356 -1.108 RESID 88 (S): CA 57.560 57.560 57.010 0.550 RESID 88 (S): CB 64.890 64.890 65.956 -1.066 RESID 88 (S): H 7.370 7.370 8.534 -1.164 RESID 89 (I): N 122.260 122.260 121.764 0.496 RESID 89 (I): HA 4.265 4.265 4.411 -0.146 RESID 89 (I): C 174.569 174.569 173.257 1.312 RESID 89 (I): CA 61.110 61.110 61.118 -0.008 RESID 89 (I): CB 39.960 39.960 41.880 -1.920 RESID 89 (I): H 8.400 8.400 8.529 -0.129 RESID 90 (D): N 126.690 126.690 125.481 1.209 RESID 90 (D): HA 5.064 5.064 5.934 -0.870 RESID 90 (D): C 174.469 174.469 175.720 -1.251 RESID 90 (D): CA 53.600 53.600 51.800 1.800 RESID 90 (D): CB 44.230 44.230 44.075 0.155 RESID 90 (D): H 8.800 8.800 8.383 0.417 RESID 91 (S): N 116.760 116.760 117.513 -0.753 RESID 91 (S): HA 4.781 4.781 4.752 0.029 RESID 91 (S): C 173.164 173.164 173.608 -0.444 RESID 91 (S): CA 57.430 57.430 57.588 -0.158 RESID 91 (S): CB 65.250 65.250 63.185 2.065 RESID 91 (S): H 8.500 8.500 8.494 0.006 RESID 92 (E): N 123.420 123.420 126.119 -2.699 RESID 92 (E): HA 4.355 4.355 4.676 -0.321 RESID 92 (E): C 176.419 176.419 175.338 1.081 RESID 92 (E): CA 56.250 56.250 55.663 0.588 RESID 92 (E): CB 30.730 30.730 30.890 -0.160 RESID 92 (E): H 8.620 8.620 8.579 0.041 RESID 93 (V): N 122.090 122.090 122.221 -0.131 RESID 93 (V): HA 4.105 4.105 4.305 -0.200 RESID 93 (V): CA 62.240 62.240 62.579 -0.339 RESID 93 (V): CB 32.860 32.860 32.568 0.292 RESID 93 (V): H 8.220 8.220 8.364 -0.144 RESID 96 (K): HA 4.079 4.079 4.538 -0.459 RESID 96 (K): C 176.053 176.053 175.913 0.140 RESID 96 (K): CA 62.497 62.497 55.337 7.160 RESID 96 (K): CB 32.776 32.776 33.383 -0.607 RESID 97 (K): N 126.170 126.170 120.109 6.061 RESID 97 (K): HA 4.300 4.300 4.315 -0.015 RESID 97 (K): C 176.665 176.665 176.332 0.333 RESID 97 (K): CA 56.730 56.730 55.744 0.986 RESID 97 (K): CB 33.020 33.020 33.079 -0.059 RESID 97 (K): H 8.500 8.500 8.334 0.166 RESID 98 (E): N 122.020 122.020 119.747 2.273 RESID 98 (E): HA 4.226 4.226 4.243 -0.017 RESID 98 (E): C 176.382 176.382 175.739 0.643 RESID 98 (E): CA 56.890 56.890 56.565 0.326 RESID 98 (E): CB 30.410 30.410 29.593 0.817 RESID 98 (E): H 8.470 8.470 8.513 -0.043 RESID 99 (A): N 124.770 124.770 129.074 -4.304 RESID 99 (A): HA 4.281 4.281 4.451 -0.170 RESID 99 (A): C 177.723 177.723 176.532 1.191 RESID 99 (A): CA 52.880 52.880 51.795 1.085 RESID 99 (A): CB 19.320 19.320 19.635 -0.315 RESID 99 (A): H 8.310 8.310 8.261 0.049 RESID 100 (Q): N 119.190 119.190 120.044 -0.854 RESID 100 (Q): HA 4.266 4.266 4.348 -0.082 RESID 100 (Q): CA 56.000 56.000 54.906 1.094 RESID 100 (Q): CB 29.970 29.970 29.740 0.230 RESID 100 (Q): H 8.280 8.280 8.131 0.149 RESID 101 (Q): N 120.421 120.421 123.288 -2.867 RESID 101 (Q): HA 4.650 4.650 4.383 0.267 RESID 101 (Q): C 175.725 175.725 174.950 0.775 RESID 101 (Q): CA 56.073 56.073 55.413 0.659 RESID 101 (Q): CB 29.524 29.524 27.367 2.157 RESID 101 (Q): H 8.114 8.114 8.639 -0.525 RESID 102 (I): N 122.940 122.940 123.197 -0.257 RESID 102 (I): HA 4.119 4.119 4.353 -0.234 RESID 102 (I): C 175.916 175.916 174.786 1.130 RESID 102 (I): CA 61.260 61.260 60.963 0.297 RESID 102 (I): CB 38.790 38.790 38.182 0.608 RESID 102 (I): H 8.240 8.240 7.765 0.475 RESID 103 (R): N 125.780 125.780 127.878 -2.098 RESID 103 (R): HA 4.369 4.369 4.612 -0.243 RESID 103 (R): C 175.752 175.752 175.600 0.152 RESID 103 (R): CA 55.940 55.940 56.012 -0.072 RESID 103 (R): CB 31.340 31.340 32.102 -0.762 RESID 103 (R): H 8.400 8.400 8.530 -0.130 RESID 104 (E): N 123.840 123.840 122.494 1.346 RESID 104 (E): HA 4.296 4.296 4.446 -0.150 RESID 104 (E): C 175.314 175.314 176.277 -0.963 RESID 104 (E): CA 56.430 56.430 56.925 -0.495 RESID 104 (E): CB 30.560 30.560 30.309 0.251 RESID 104 (E): H 8.510 8.510 8.680 -0.170 N HA C CA CB H RESID 7 (K): 4.366 -0.091 0.779 0.716 0.274 -0.046 RESID 8 (K): 2.303 -0.227 0.408 0.837 -1.005 -0.238 RESID 9 (Q): 4.031 -0.110 -0.236 -0.298 1.514 0.006 RESID 10 (Q): 3.095 -0.106 0.924 0.594 -1.744 0.248 RESID 11 (Y): -1.721 0.158 1.259 0.980 -3.130 -0.050 RESID 12 (V): -4.450 -0.263 0.894 0.017 -0.091 -0.956 RESID 13 (T): -1.588 0.042 0.698 -0.012 -0.518 0.357 RESID 14 (I): 1.724 0.422 0.301 0.939 -0.326 0.427 RESID 15 (K): -1.207 0.056 0.549 -0.990 0.382 -0.036 RESID 16 (G): -0.916 ----- -0.580 0.228 ----- 0.292 RESID 17 (T): -0.383 0.268 ----- -1.553 1.831 0.673 RESID 19 (N): ----- -0.047 0.259 1.038 -1.941 ----- RESID 20 (G): 0.430 ----- -1.068 0.615 ----- -0.865 RESID 21 (L): 1.480 0.150 1.388 -1.458 1.261 0.514 RESID 22 (T): -4.201 0.146 -0.402 0.229 0.292 0.088 RESID 23 (L): 4.097 -0.501 -0.163 -1.013 -1.258 0.863 RESID 24 (H): 10.606 -0.847 1.081 1.144 -2.498 0.484 RESID 25 (L): 1.058 -0.560 1.193 -0.443 -4.668 -0.025 RESID 26 (D): -1.320 -0.941 2.109 2.525 1.867 -0.485 RESID 27 (D): 0.781 -0.179 2.008 0.467 -3.127 0.469 RESID 28 (A): -3.172 -0.031 0.518 1.437 0.465 0.022 RESID 29 (C): -1.327 0.451 1.044 -3.900 4.503 -0.853 RESID 30 (S): 6.159 -0.163 ----- 1.478 -2.130 1.322 RESID 31 (F): ----- -0.691 -0.090 5.881 -1.892 ----- RESID 32 (D): -10.141 -0.462 2.558 3.826 1.304 -0.527 RESID 33 (E): -1.137 0.057 0.618 -0.455 -0.112 -0.533 RESID 34 (L): 3.134 -0.283 -0.299 0.611 0.211 -0.515 RESID 35 (L): -1.726 -0.345 0.903 0.294 -0.976 0.471 RESID 36 (D): 0.137 -0.021 0.171 -0.159 0.982 -0.681 RESID 37 (G): -0.783 ----- 0.244 0.215 ----- 0.281 RESID 38 (L): 0.768 -0.029 -1.286 0.448 1.103 1.083 RESID 39 (Q): 0.134 0.022 -0.397 -0.208 0.050 0.302 RESID 40 (N): -2.572 0.043 -0.081 -0.042 0.683 -0.240 RESID 41 (M): -1.288 0.277 -0.672 -1.187 -0.049 -0.095 RESID 42 (L): -1.956 0.326 -2.176 -2.081 0.030 -0.392 RESID 43 (S): -0.758 0.165 -0.947 -2.312 0.138 -0.184 RESID 44 (I): 1.836 0.212 -0.205 -1.565 0.354 -0.037 RESID 45 (E): -0.769 0.022 0.011 3.567 -1.311 0.268 RESID 46 (Q): 6.174 -0.253 2.266 1.611 -2.403 -0.011 RESID 47 (Y): 3.962 -0.117 0.966 0.317 -0.637 -0.106 RESID 48 (T): -9.596 0.144 1.480 -1.250 2.276 0.214 RESID 49 (D): -4.358 0.304 -0.224 -1.707 0.075 0.018 RESID 50 (G): 4.926 ----- 1.207 1.216 ----- 0.482 RESID 51 (K): -1.192 -0.337 1.814 1.177 -1.552 0.114 RESID 52 (G): -1.970 ----- 0.761 0.333 ----- 0.832 RESID 53 (Q): 0.225 0.163 0.304 -0.445 0.372 -0.234 RESID 54 (K): -4.518 -0.253 1.244 0.660 -0.456 -0.782 RESID 55 (I): -4.702 -0.450 -0.728 0.386 2.178 0.690 RESID 56 (S): 0.964 -0.280 0.173 0.135 1.482 0.363 RESID 57 (V): -3.668 0.812 -0.153 -1.498 2.621 0.849 RESID 58 (H): 1.173 0.018 -0.008 0.375 0.570 0.764 RESID 59 (V): 3.599 -0.124 -0.420 1.763 1.320 -0.441 RESID 60 (K): 1.021 0.096 -1.422 -0.816 0.366 0.638 RESID 61 (L): 0.339 0.189 1.621 -2.271 1.204 1.173 RESID 62 (G): 6.687 ----- 1.535 2.168 ----- 1.312 RESID 63 (N): 6.493 0.467 -2.089 -1.534 0.549 1.927 RESID 64 (R): 4.284 0.068 -2.051 -0.871 3.845 -0.783 RESID 65 (F): 12.051 0.290 1.986 -1.586 2.425 0.568 RESID 66 (L): 6.203 0.447 -0.578 -0.869 -0.112 0.497 RESID 67 (Y): 0.377 0.050 1.474 2.979 3.246 0.580 RESID 68 (K): 0.241 -0.106 0.398 0.944 0.032 1.205 RESID 69 (E): -1.566 0.047 1.141 1.040 -0.414 1.103 RESID 70 (Q): -1.145 0.096 -0.336 -1.728 0.435 -1.374 RESID 71 (E): 2.852 -0.447 0.064 1.299 0.700 -0.126 RESID 72 (E): -1.003 0.007 -0.208 -0.234 0.098 0.612 RESID 73 (Q): 1.127 0.048 1.704 0.828 1.181 -0.652 RESID 74 (L): 6.661 -0.621 -0.848 1.994 0.849 1.005 RESID 75 (T): -3.940 -0.344 0.015 -0.225 0.188 0.249 RESID 76 (E): 0.353 -0.022 1.043 -0.043 0.317 -0.033 RESID 77 (L): 3.364 -0.204 2.092 2.205 1.283 0.229 RESID 78 (I): 4.682 -0.644 -1.886 3.475 -0.583 0.163 RESID 79 (A): -6.949 0.134 -0.804 -1.697 0.580 0.058 RESID 80 (S): -0.605 -0.049 -0.248 -0.049 -0.180 -0.523 RESID 81 (K): 4.957 -0.110 1.397 -1.247 -2.033 0.018 RESID 82 (K): -0.705 0.380 0.915 2.046 1.989 0.510 RESID 83 (D): -4.366 -0.018 -1.694 1.181 -0.780 0.258 RESID 84 (L): -0.599 1.022 -1.077 1.908 2.054 0.004 RESID 85 (F): -3.548 0.223 -1.616 -0.489 5.180 0.049 RESID 86 (V): 2.007 -0.595 -0.494 2.180 -2.049 0.903 RESID 87 (H): 4.067 -0.439 2.146 2.653 0.516 0.720 RESID 88 (S): -9.695 -1.173 -1.108 0.550 -1.066 -1.164 RESID 89 (I): 0.496 -0.146 1.312 -0.008 -1.920 -0.129 RESID 90 (D): 1.209 -0.870 -1.251 1.800 0.155 0.417 RESID 91 (S): -0.753 0.029 -0.444 -0.158 2.065 0.006 RESID 92 (E): -2.699 -0.321 1.081 0.588 -0.160 0.041 RESID 93 (V): -0.131 -0.200 ----- -0.339 0.292 -0.144 RESID 96 (K): ----- -0.459 0.140 7.160 -0.607 ----- RESID 97 (K): 6.061 -0.015 0.333 0.986 -0.059 0.166 RESID 98 (E): 2.273 -0.017 0.643 0.326 0.817 -0.043 RESID 99 (A): -4.304 -0.170 1.191 1.085 -0.315 0.049 RESID 100 (Q): -0.854 -0.082 ----- 1.094 0.230 0.149 RESID 101 (Q): -2.867 0.267 0.775 0.659 2.157 -0.525 RESID 102 (I): -0.257 -0.234 1.130 0.297 0.608 0.475 RESID 103 (R): -2.098 -0.243 0.152 -0.072 -0.762 -0.130 RESID 104 (E): 1.346 -0.150 -0.963 -0.495 0.251 -0.170 DATA CS_STAT_INFO N RMS: 3.883 ppm Count: 92 Average Difference: -0.291 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 100 Average Difference: 0.053 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 92 Average Difference: -0.269 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.683 ppm Count: 96 Average Difference: -0.425 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 90 Average Difference: -0.213 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 92 Average Difference: -0.146 +/- 0.585 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (T): HA 4.321 4.321 4.503 -0.182 RESID 6 (T): C 174.339 174.339 174.247 0.092 RESID 6 (T): CA 62.139 62.139 61.492 0.647 RESID 6 (T): CB 69.788 69.788 70.413 -0.625 RESID 7 (K): N 124.350 124.350 121.539 2.811 RESID 7 (K): HA 4.265 4.265 4.246 0.019 RESID 7 (K): C 176.341 176.341 175.464 0.877 RESID 7 (K): CA 56.980 56.980 56.518 0.462 RESID 7 (K): CB 33.110 33.110 33.282 -0.173 RESID 7 (K): H 8.320 8.320 8.342 -0.022 RESID 8 (K): N 123.170 123.170 119.861 3.309 RESID 8 (K): HA 4.253 4.253 4.479 -0.226 RESID 8 (K): C 176.083 176.083 175.563 0.520 RESID 8 (K): CA 56.450 56.450 55.037 1.413 RESID 8 (K): CB 33.480 33.480 35.014 -1.534 RESID 8 (K): H 8.340 8.340 8.266 0.074 RESID 9 (Q): N 123.010 123.010 118.866 4.144 RESID 9 (Q): HA 4.289 4.289 4.396 -0.107 RESID 9 (Q): C 174.914 174.914 175.366 -0.452 RESID 9 (Q): CA 56.520 56.520 57.533 -1.013 RESID 9 (Q): CB 30.790 30.790 29.222 1.568 RESID 9 (Q): H 8.440 8.440 8.618 -0.178 RESID 10 (Q): N 121.180 121.180 119.388 1.792 RESID 10 (Q): HA 4.769 4.769 4.911 -0.142 RESID 10 (Q): C 175.865 175.865 175.318 0.547 RESID 10 (Q): CA 55.580 55.580 54.936 0.644 RESID 10 (Q): CB 29.630 29.630 29.997 -0.367 RESID 10 (Q): H 8.170 8.170 8.005 0.165 RESID 11 (Y): N 120.110 120.110 121.563 -1.453 RESID 11 (Y): HA 4.769 4.769 4.920 -0.151 RESID 11 (Y): C 174.319 174.319 172.864 1.455 RESID 11 (Y): CA 58.490 58.490 56.185 2.305 RESID 11 (Y): CB 39.350 39.350 40.715 -1.365 RESID 11 (Y): H 8.470 8.470 8.039 0.431 RESID 12 (V): N 117.030 117.030 120.344 -3.314 RESID 12 (V): HA 4.793 4.793 4.914 -0.121 RESID 12 (V): C 174.636 174.636 173.946 0.690 RESID 12 (V): CA 60.730 60.730 60.942 -0.212 RESID 12 (V): CB 34.790 34.790 35.146 -0.356 RESID 12 (V): H 7.590 7.590 8.426 -0.836 RESID 13 (T): N 121.770 121.770 123.400 -1.630 RESID 13 (T): HA 4.615 4.615 4.625 -0.010 RESID 13 (T): C 173.030 173.030 172.461 0.569 RESID 13 (T): CA 61.540 61.540 62.170 -0.630 RESID 13 (T): CB 71.050 71.050 71.290 -0.240 RESID 13 (T): H 8.620 8.620 8.118 0.502 RESID 14 (I): N 126.190 126.190 125.676 0.514 RESID 14 (I): HA 4.781 4.781 4.332 0.449 RESID 14 (I): C 175.112 175.112 175.080 0.032 RESID 14 (I): CA 61.120 61.120 60.383 0.737 RESID 14 (I): CB 40.340 40.340 40.057 0.283 RESID 14 (I): H 8.890 8.890 8.575 0.315 RESID 15 (K): N 127.020 127.020 128.837 -1.817 RESID 15 (K): HA 4.734 4.734 4.683 0.051 RESID 15 (K): C 175.409 175.409 175.301 0.108 RESID 15 (K): CA 54.740 54.740 55.360 -0.620 RESID 15 (K): CB 35.430 35.430 34.017 1.413 RESID 15 (K): H 8.850 8.850 9.038 -0.188 RESID 16 (G): N 112.120 112.120 112.166 -0.046 RESID 16 (G): C 172.566 172.566 173.159 -0.593 RESID 16 (G): CA 45.560 45.560 44.692 0.868 RESID 16 (G): H 8.870 8.870 8.537 0.333 RESID 17 (T): N 114.520 114.520 115.419 -0.899 RESID 17 (T): HA 4.753 4.753 4.378 0.375 RESID 17 (T): CA 60.360 60.360 61.454 -1.094 RESID 17 (T): CB 72.040 72.040 69.936 2.104 RESID 17 (T): H 8.380 8.380 7.486 0.894 RESID 19 (N): HA 4.778 4.778 4.884 -0.106 RESID 19 (N): C 174.616 174.616 173.794 0.822 RESID 19 (N): CA 53.700 53.700 52.966 0.734 RESID 19 (N): CB 39.018 39.018 39.373 -0.355 RESID 20 (G): N 108.600 108.600 108.423 0.177 RESID 20 (G): C 172.297 172.297 173.198 -0.901 RESID 20 (G): CA 46.310 46.310 45.451 0.859 RESID 20 (G): H 7.590 7.590 8.395 -0.805 RESID 21 (L): N 123.210 123.210 122.384 0.826 RESID 21 (L): HA 5.015 5.015 4.716 0.299 RESID 21 (L): C 176.202 176.202 174.728 1.474 RESID 21 (L): CA 54.090 54.090 55.471 -1.381 RESID 21 (L): CB 45.940 45.940 44.443 1.497 RESID 21 (L): H 8.760 8.760 8.246 0.514 RESID 22 (T): N 120.430 120.430 123.495 -3.065 RESID 22 (T): HA 5.191 5.191 4.911 0.280 RESID 22 (T): C 172.852 172.852 173.355 -0.503 RESID 22 (T): CA 61.850 61.850 61.305 0.545 RESID 22 (T): CB 69.800 69.800 69.209 0.591 RESID 22 (T): H 9.150 9.150 8.927 0.223 RESID 23 (L): N 127.110 127.110 122.116 4.994 RESID 23 (L): HA 4.910 4.910 5.620 -0.710 RESID 23 (L): C 174.200 174.200 174.723 -0.523 RESID 23 (L): CA 52.770 52.770 53.460 -0.690 RESID 23 (L): CB 44.220 44.220 46.100 -1.880 RESID 23 (L): H 8.870 8.870 8.025 0.845 RESID 24 (H): N 124.600 124.600 114.773 9.827 RESID 24 (H): HA 4.875 4.875 5.925 -1.050 RESID 24 (H): C 174.033 174.033 172.637 1.396 RESID 24 (H): CA 56.000 56.000 54.947 1.053 RESID 24 (H): CB 30.400 30.400 32.930 -2.530 RESID 24 (H): H 9.160 9.160 8.330 0.830 RESID 25 (L): N 125.950 125.950 122.583 3.367 RESID 25 (L): HA 4.382 4.382 4.828 -0.446 RESID 25 (L): C 175.806 175.806 174.161 1.645 RESID 25 (L): CA 53.250 53.250 53.652 -0.402 RESID 25 (L): CB 41.030 41.030 46.049 -5.019 RESID 25 (L): H 8.420 8.420 8.119 0.301 RESID 26 (D): N 126.170 126.170 124.766 1.404 RESID 26 (D): HA 4.344 4.344 5.113 -0.769 RESID 26 (D): C 176.302 176.302 173.921 2.381 RESID 26 (D): CA 56.480 56.480 53.358 3.122 RESID 26 (D): CB 43.880 43.880 42.385 1.495 RESID 26 (D): H 8.630 8.630 8.294 0.336 RESID 27 (D): N 122.430 122.430 122.428 0.002 RESID 27 (D): HA 4.540 4.540 4.691 -0.151 RESID 27 (D): C 176.381 176.381 173.712 2.669 RESID 27 (D): CA 54.060 54.060 54.238 -0.178 RESID 27 (D): CB 40.820 40.820 43.413 -2.593 RESID 27 (D): H 8.150 8.150 7.671 0.479 RESID 28 (A): N 123.520 123.520 126.587 -3.067 RESID 28 (A): HA 4.600 4.600 4.314 0.286 RESID 28 (A): C 178.324 178.324 177.523 0.801 RESID 28 (A): CA 52.860 52.860 51.453 1.407 RESID 28 (A): CB 20.790 20.790 19.883 0.907 RESID 28 (A): H 8.480 8.480 8.409 0.071 RESID 29 (C): N 115.580 115.580 116.542 -0.962 RESID 29 (C): HA 4.680 4.680 4.116 0.564 RESID 29 (C): C 174.696 174.696 173.670 1.026 RESID 29 (C): CA 56.060 56.060 59.975 -3.915 RESID 29 (C): CB 29.050 29.050 24.821 4.229 RESID 29 (C): H 7.510 7.510 8.440 -0.930 RESID 30 (S): N 119.090 119.090 113.586 5.504 RESID 30 (S): HA 4.500 4.500 4.552 -0.052 RESID 30 (S): CA 58.370 58.370 56.813 1.557 RESID 30 (S): CB 64.170 64.170 66.521 -2.351 RESID 30 (S): H 9.170 9.170 7.827 1.343 RESID 31 (F): HA 4.041 4.041 4.575 -0.534 RESID 31 (F): C 176.440 176.440 176.761 -0.321 RESID 31 (F): CA 62.491 62.491 57.417 5.074 RESID 31 (F): CB 39.018 39.018 39.337 -0.319 RESID 32 (D): N 116.020 116.020 125.385 -9.365 RESID 32 (D): HA 4.139 4.139 4.564 -0.425 RESID 32 (D): C 178.978 178.978 176.904 2.074 RESID 32 (D): CA 57.670 57.670 54.047 3.623 RESID 32 (D): CB 40.290 40.290 38.705 1.585 RESID 32 (D): H 8.370 8.370 8.848 -0.478 RESID 33 (E): N 120.170 120.170 119.282 0.888 RESID 33 (E): HA 4.149 4.149 4.128 0.021 RESID 33 (E): C 179.256 179.256 177.676 1.580 RESID 33 (E): CA 58.810 58.810 58.688 0.122 RESID 33 (E): CB 29.510 29.510 29.127 0.383 RESID 33 (E): H 7.560 7.560 8.132 -0.572 RESID 34 (L): N 121.930 121.930 119.375 2.555 RESID 34 (L): HA 3.755 3.755 4.177 -0.422 RESID 34 (L): C 178.205 178.205 178.438 -0.233 RESID 34 (L): CA 57.910 57.910 56.171 1.739 RESID 34 (L): CB 41.980 41.980 41.700 0.280 RESID 34 (L): H 7.730 7.730 7.850 -0.120 RESID 35 (L): N 118.190 118.190 119.474 -1.284 RESID 35 (L): HA 3.575 3.575 4.024 -0.449 RESID 35 (L): C 179.295 179.295 178.249 1.046 RESID 35 (L): CA 57.990 57.990 57.826 0.164 RESID 35 (L): CB 40.900 40.900 41.464 -0.564 RESID 35 (L): H 7.880 7.880 7.969 -0.089 RESID 36 (D): N 118.760 118.760 118.529 0.231 RESID 36 (D): HA 4.308 4.308 4.360 -0.052 RESID 36 (D): C 178.819 178.819 178.413 0.406 RESID 36 (D): CA 57.570 57.570 57.997 -0.427 RESID 36 (D): CB 41.500 41.500 40.422 1.078 RESID 36 (D): H 7.580 7.580 7.611 -0.031 RESID 37 (G): N 107.520 107.520 108.480 -0.960 RESID 37 (G): C 176.678 176.678 176.482 0.196 RESID 37 (G): CA 47.340 47.340 47.173 0.167 RESID 37 (G): H 8.210 8.210 7.447 0.763 RESID 38 (L): N 123.680 123.680 122.413 1.267 RESID 38 (L): HA 4.007 4.007 4.143 -0.136 RESID 38 (L): C 177.769 177.769 178.909 -1.140 RESID 38 (L): CA 57.970 57.970 56.784 1.186 RESID 38 (L): CB 42.250 42.250 40.847 1.403 RESID 38 (L): H 8.800 8.800 7.521 1.279 RESID 39 (Q): N 118.840 118.840 119.889 -1.049 RESID 39 (Q): HA 3.887 3.887 3.900 -0.013 RESID 39 (Q): C 178.443 178.443 178.586 -0.143 RESID 39 (Q): CA 59.450 59.450 59.429 0.021 RESID 39 (Q): CB 28.400 28.400 28.530 -0.130 RESID 39 (Q): H 8.460 8.460 8.553 -0.093 RESID 40 (N): N 116.110 116.110 118.387 -2.277 RESID 40 (N): HA 4.488 4.488 4.490 -0.002 RESID 40 (N): C 177.491 177.491 177.750 -0.259 RESID 40 (N): CA 56.330 56.330 56.168 0.162 RESID 40 (N): CB 39.230 39.230 38.671 0.559 RESID 40 (N): H 7.810 7.810 8.504 -0.694 RESID 41 (M): N 119.840 119.840 120.777 -0.937 RESID 41 (M): HA 4.344 4.344 4.139 0.205 RESID 41 (M): C 177.551 177.551 178.282 -0.731 RESID 41 (M): CA 58.140 58.140 59.304 -1.164 RESID 41 (M): CB 32.600 32.600 32.782 -0.182 RESID 41 (M): H 8.060 8.060 8.030 0.030 RESID 42 (L): N 116.680 116.680 118.900 -2.220 RESID 42 (L): HA 4.236 4.236 3.924 0.312 RESID 42 (L): C 177.055 177.055 179.044 -1.989 RESID 42 (L): CA 55.850 55.850 57.988 -2.138 RESID 42 (L): CB 41.490 41.490 41.374 0.116 RESID 42 (L): H 8.280 8.280 8.669 -0.389 RESID 43 (S): N 113.420 113.420 113.430 -0.010 RESID 43 (S): HA 4.452 4.452 4.271 0.181 RESID 43 (S): C 174.755 174.755 175.646 -0.891 RESID 43 (S): CA 59.340 59.340 61.085 -1.745 RESID 43 (S): CB 63.580 63.580 63.169 0.411 RESID 43 (S): H 7.650 7.650 7.641 0.009 RESID 44 (I): N 120.390 120.390 118.679 1.711 RESID 44 (I): HA 4.188 4.188 4.018 0.170 RESID 44 (I): C 176.440 176.440 177.383 -0.943 RESID 44 (I): CA 61.500 61.500 63.013 -1.513 RESID 44 (I): CB 38.640 38.640 38.221 0.419 RESID 44 (I): H 7.590 7.590 7.158 0.432 RESID 45 (E): N 118.850 118.850 119.364 -0.514 RESID 45 (E): HA 4.272 4.272 4.161 0.111 RESID 45 (E): C 176.698 176.698 177.241 -0.543 RESID 45 (E): CA 61.950 61.950 58.874 3.076 RESID 45 (E): CB 29.840 29.840 30.663 -0.823 RESID 45 (E): H 8.200 8.200 8.182 0.018 RESID 46 (Q): N 118.260 118.260 115.191 3.069 RESID 46 (Q): HA 4.212 4.212 4.637 -0.425 RESID 46 (Q): C 176.361 176.361 174.439 1.922 RESID 46 (Q): CA 56.770 56.770 55.589 1.181 RESID 46 (Q): CB 28.920 28.920 30.110 -1.190 RESID 46 (Q): H 8.270 8.270 8.060 0.210 RESID 47 (Y): N 117.690 117.690 118.723 -1.033 RESID 47 (Y): HA 4.701 4.701 4.829 -0.128 RESID 47 (Y): C 175.588 175.588 174.901 0.687 RESID 47 (Y): CA 58.290 58.290 57.624 0.666 RESID 47 (Y): CB 39.250 39.250 39.505 -0.255 RESID 47 (Y): H 7.980 7.980 8.490 -0.510 RESID 48 (T): N 108.930 108.930 118.188 -9.258 RESID 48 (T): HA 4.464 4.464 4.054 0.410 RESID 48 (T): C 176.381 176.381 174.020 2.361 RESID 48 (T): CA 61.150 61.150 61.573 -0.423 RESID 48 (T): CB 70.190 70.190 68.185 2.005 RESID 48 (T): H 7.570 7.570 7.442 0.128 RESID 49 (D): N 121.350 121.350 124.693 -3.343 RESID 49 (D): HA 4.752 4.752 4.337 0.415 RESID 49 (D): C 177.015 177.015 177.002 0.013 RESID 49 (D): CA 53.710 53.710 56.284 -2.574 RESID 49 (D): CB 41.200 41.200 41.609 -0.409 RESID 49 (D): H 8.100 8.100 8.110 -0.010 RESID 50 (G): N 112.360 112.360 106.225 6.135 RESID 50 (G): C 175.449 175.449 174.260 1.189 RESID 50 (G): CA 46.000 46.000 45.088 0.912 RESID 50 (G): H 9.080 9.080 8.138 0.942 RESID 51 (K): N 119.510 119.510 121.075 -1.565 RESID 51 (K): HA 4.200 4.200 4.607 -0.407 RESID 51 (K): C 177.214 177.214 175.305 1.909 RESID 51 (K): CA 56.540 56.540 55.802 0.738 RESID 51 (K): CB 31.420 31.420 33.997 -2.577 RESID 51 (K): H 8.590 8.590 8.871 -0.281 RESID 52 (G): N 108.180 108.180 108.884 -0.704 RESID 52 (G): C 174.279 174.279 172.109 2.170 RESID 52 (G): CA 45.450 45.450 45.248 0.202 RESID 52 (G): H 8.670 8.670 7.699 0.971 RESID 53 (Q): N 120.010 120.010 121.098 -1.088 RESID 53 (Q): HA 4.440 4.440 4.781 -0.341 RESID 53 (Q): C 175.001 175.001 173.690 1.311 RESID 53 (Q): CA 54.580 54.580 53.759 0.821 RESID 53 (Q): CB 30.330 30.330 30.749 -0.419 RESID 53 (Q): H 7.860 7.860 8.249 -0.389 RESID 54 (K): N 120.420 120.420 124.630 -4.210 RESID 54 (K): HA 4.704 4.704 4.913 -0.209 RESID 54 (K): C 176.753 176.753 175.305 1.448 RESID 54 (K): CA 55.830 55.830 55.366 0.464 RESID 54 (K): CB 33.850 33.850 34.641 -0.791 RESID 54 (K): H 8.250 8.250 9.194 -0.944 RESID 55 (I): N 125.360 125.360 129.661 -4.301 RESID 55 (I): HA 4.169 4.169 4.641 -0.472 RESID 55 (I): C 174.405 174.405 175.017 -0.612 RESID 55 (I): CA 60.350 60.350 60.231 0.119 RESID 55 (I): CB 39.690 39.690 38.225 1.465 RESID 55 (I): H 9.050 9.050 8.627 0.423 RESID 56 (S): N 121.850 121.850 121.383 0.467 RESID 56 (S): HA 4.480 4.480 4.790 -0.309 RESID 56 (S): C 174.105 174.105 173.602 0.503 RESID 56 (S): CA 57.410 57.410 56.898 0.512 RESID 56 (S): CB 64.080 64.080 62.341 1.739 RESID 56 (S): H 8.330 8.330 8.074 0.256 RESID 57 (V): N 123.190 123.190 126.742 -3.552 RESID 57 (V): HA 4.861 4.861 3.863 0.998 RESID 57 (V): C 174.869 174.869 174.941 -0.072 RESID 57 (V): CA 61.130 61.130 62.664 -1.534 RESID 57 (V): CB 33.600 33.600 31.082 2.518 RESID 57 (V): H 8.680 8.680 7.801 0.879 RESID 58 (H): N 129.590 129.590 127.717 1.873 RESID 58 (H): HA 5.076 5.076 4.889 0.187 RESID 58 (H): C 174.351 174.351 174.713 -0.362 RESID 58 (H): CA 54.420 54.420 54.137 0.283 RESID 58 (H): CB 31.720 31.720 30.198 1.522 RESID 58 (H): H 9.050 9.050 8.603 0.447 RESID 59 (V): N 125.260 125.260 120.558 4.702 RESID 59 (V): HA 4.408 4.408 4.506 -0.098 RESID 59 (V): C 174.460 174.460 175.037 -0.577 RESID 59 (V): CA 62.370 62.370 61.248 1.122 RESID 59 (V): CB 32.760 32.760 31.494 1.266 RESID 59 (V): H 8.800 8.800 8.478 0.322 RESID 60 (K): N 128.520 128.520 127.684 0.836 RESID 60 (K): HA 4.909 4.909 4.565 0.344 RESID 60 (K): C 175.825 175.825 175.844 -0.019 RESID 60 (K): CA 54.450 54.450 55.343 -0.893 RESID 60 (K): CB 32.490 32.490 30.958 1.532 RESID 60 (K): H 9.040 9.040 8.169 0.871 RESID 61 (L): N 121.430 121.430 121.128 0.302 RESID 61 (L): HA 4.527 4.527 4.313 0.214 RESID 61 (L): C 178.910 178.910 177.478 1.432 RESID 61 (L): CA 54.410 54.410 56.086 -1.676 RESID 61 (L): CB 44.330 44.330 43.195 1.135 RESID 61 (L): H 8.700 8.700 7.864 0.836 RESID 62 (G): N 110.520 110.520 105.299 5.221 RESID 62 (G): C 175.350 175.350 173.494 1.856 RESID 62 (G): CA 46.710 46.710 44.442 2.268 RESID 62 (G): H 9.060 9.060 8.087 0.973 RESID 63 (N): N 127.090 127.090 119.822 7.268 RESID 63 (N): HA 4.778 4.778 4.172 0.606 RESID 63 (N): C 174.214 174.214 176.235 -2.021 RESID 63 (N): CA 52.910 52.910 54.116 -1.206 RESID 63 (N): CB 38.100 38.100 37.185 0.915 RESID 63 (N): H 10.390 10.390 8.562 1.828 RESID 64 (R): N 121.850 121.850 116.905 4.945 RESID 64 (R): HA 4.265 4.265 3.947 0.318 RESID 64 (R): C 174.214 174.214 175.916 -1.702 RESID 64 (R): CA 56.330 56.330 57.527 -1.197 RESID 64 (R): CB 33.860 33.860 30.047 3.813 RESID 64 (R): H 7.520 7.520 7.532 -0.012 RESID 65 (F): N 127.760 127.760 113.708 14.052 RESID 65 (F): HA 4.503 4.503 4.036 0.467 RESID 65 (F): C 176.508 176.508 174.128 2.380 RESID 65 (F): CA 56.760 56.760 58.108 -1.348 RESID 65 (F): CB 40.430 40.430 37.851 2.579 RESID 65 (F): H 8.580 8.580 8.076 0.504 RESID 66 (L): N 125.260 125.260 118.833 6.427 RESID 66 (L): HA 4.288 4.288 4.089 0.199 RESID 66 (L): C 176.508 176.508 176.533 -0.025 RESID 66 (L): CA 53.080 53.080 54.508 -1.428 RESID 66 (L): CB 43.170 43.170 43.426 -0.256 RESID 66 (L): H 8.040 8.040 7.327 0.713 RESID 67 (Y): N 120.480 120.480 122.975 -2.495 RESID 67 (Y): HA 4.515 4.515 4.441 0.074 RESID 67 (Y): C 177.791 177.791 176.982 0.809 RESID 67 (Y): CA 58.120 58.120 57.863 0.257 RESID 67 (Y): CB 39.320 39.320 37.217 2.103 RESID 67 (Y): H 7.880 7.880 8.181 -0.301 RESID 68 (K): N 125.020 125.020 124.809 0.211 RESID 68 (K): HA 4.034 4.034 3.914 0.120 RESID 68 (K): C 178.364 178.364 178.535 -0.171 RESID 68 (K): CA 60.130 60.130 59.506 0.624 RESID 68 (K): CB 32.150 32.150 32.430 -0.280 RESID 68 (K): H 9.120 9.120 8.581 0.539 RESID 69 (E): N 116.430 116.430 118.239 -1.809 RESID 69 (E): HA 4.133 4.133 4.151 -0.018 RESID 69 (E): C 179.538 179.538 178.622 0.916 RESID 69 (E): CA 60.030 60.030 59.153 0.877 RESID 69 (E): CB 28.560 28.560 28.739 -0.179 RESID 69 (E): H 9.460 9.460 8.835 0.625 RESID 70 (Q): N 117.670 117.670 118.849 -1.179 RESID 70 (Q): HA 4.120 4.120 4.097 0.023 RESID 70 (Q): C 177.955 177.955 178.087 -0.132 RESID 70 (Q): CA 57.950 57.950 59.172 -1.222 RESID 70 (Q): CB 29.290 29.290 28.817 0.473 RESID 70 (Q): H 7.000 7.000 7.877 -0.877 RESID 71 (E): N 120.850 120.850 119.083 1.767 RESID 71 (E): HA 3.668 3.668 4.099 -0.431 RESID 71 (E): C 179.429 179.429 178.948 0.481 RESID 71 (E): CA 60.620 60.620 59.390 1.230 RESID 71 (E): CB 29.660 29.660 29.446 0.214 RESID 71 (E): H 8.080 8.080 7.734 0.346 RESID 72 (E): N 119.670 119.670 119.445 0.225 RESID 72 (E): HA 4.038 4.038 4.032 0.006 RESID 72 (E): C 178.446 178.446 179.106 -0.660 RESID 72 (E): CA 59.690 59.690 59.424 0.266 RESID 72 (E): CB 29.350 29.350 29.415 -0.065 RESID 72 (E): H 8.390 8.390 7.805 0.585 RESID 73 (Q): N 119.030 119.030 117.686 1.344 RESID 73 (Q): HA 4.110 4.110 4.083 0.027 RESID 73 (Q): C 179.320 179.320 178.361 0.959 RESID 73 (Q): CA 59.470 59.470 58.402 1.068 RESID 73 (Q): CB 29.480 29.480 28.244 1.236 RESID 73 (Q): H 7.730 7.730 8.485 -0.755 RESID 74 (L): N 119.760 119.760 115.215 4.545 RESID 74 (L): HA 3.918 3.918 4.459 -0.541 RESID 74 (L): C 177.818 177.818 179.078 -1.260 RESID 74 (L): CA 58.720 58.720 57.133 1.587 RESID 74 (L): CB 42.890 42.890 41.546 1.344 RESID 74 (L): H 8.290 8.290 7.347 0.943 RESID 75 (T): N 113.520 113.520 114.126 -0.606 RESID 75 (T): HA 3.680 3.680 4.118 -0.438 RESID 75 (T): C 176.480 176.480 175.981 0.499 RESID 75 (T): CA 66.990 66.990 64.942 2.048 RESID 75 (T): CB 68.640 68.640 68.772 -0.132 RESID 75 (T): H 8.450 8.450 8.047 0.403 RESID 76 (E): N 121.340 121.340 121.056 0.284 RESID 76 (E): HA 4.014 4.014 4.055 -0.041 RESID 76 (E): C 178.965 178.965 178.586 0.379 RESID 76 (E): CA 59.190 59.190 59.615 -0.425 RESID 76 (E): CB 29.590 29.590 29.338 0.252 RESID 76 (E): H 8.330 8.330 7.889 0.441 RESID 77 (L): N 120.170 120.170 118.164 2.006 RESID 77 (L): HA 3.955 3.955 4.130 -0.175 RESID 77 (L): C 180.057 180.057 178.470 1.587 RESID 77 (L): CA 58.510 58.510 57.413 1.097 RESID 77 (L): CB 42.716 42.716 41.538 1.178 RESID 77 (L): H 7.560 7.560 7.506 0.054 RESID 78 (I): N 119.930 119.930 116.481 3.449 RESID 78 (I): HA 3.429 3.429 4.172 -0.743 RESID 78 (I): C 176.043 176.043 177.533 -1.490 RESID 78 (I): CA 65.740 65.740 60.764 4.976 RESID 78 (I): CB 37.960 37.960 37.156 0.804 RESID 78 (I): H 7.740 7.740 7.473 0.267 RESID 79 (A): N 116.940 116.940 125.330 -8.390 RESID 79 (A): HA 4.229 4.229 4.083 0.146 RESID 79 (A): C 178.719 178.719 179.491 -0.772 RESID 79 (A): CA 53.390 53.390 54.976 -1.586 RESID 79 (A): CB 18.500 18.500 18.259 0.241 RESID 79 (A): H 8.210 8.210 7.784 0.426 RESID 80 (S): N 113.260 113.260 113.502 -0.242 RESID 80 (S): HA 4.253 4.253 4.354 -0.101 RESID 80 (S): C 174.869 174.869 174.920 -0.051 RESID 80 (S): CA 60.550 60.550 60.308 0.242 RESID 80 (S): CB 63.130 63.130 63.187 -0.057 RESID 80 (S): H 7.600 7.600 8.217 -0.617 RESID 81 (K): N 123.510 123.510 116.518 6.992 RESID 81 (K): HA 4.527 4.527 4.565 -0.038 RESID 81 (K): C 176.289 176.289 175.069 1.220 RESID 81 (K): CA 54.000 54.000 55.332 -1.332 RESID 81 (K): CB 30.440 30.440 32.424 -1.984 RESID 81 (K): H 7.690 7.690 7.728 -0.038 RESID 82 (K): N 120.760 120.760 123.611 -2.851 RESID 82 (K): HA 4.539 4.539 4.208 0.331 RESID 82 (K): C 176.835 176.835 176.061 0.774 RESID 82 (K): CA 59.090 59.090 56.924 2.166 RESID 82 (K): CB 32.330 32.330 31.350 0.980 RESID 82 (K): H 8.190 8.190 7.897 0.293 RESID 83 (D): N 117.280 117.280 121.621 -4.341 RESID 83 (D): HA 4.659 4.659 4.702 -0.043 RESID 83 (D): C 174.460 174.460 175.460 -1.000 RESID 83 (D): CA 55.390 55.390 54.391 0.999 RESID 83 (D): CB 40.680 40.680 41.309 -0.629 RESID 83 (D): H 8.670 8.670 8.243 0.427 RESID 84 (L): N 117.780 117.780 118.020 -0.240 RESID 84 (L): HA 5.100 5.100 4.565 0.535 RESID 84 (L): C 176.753 176.753 177.164 -0.411 RESID 84 (L): CA 54.560 54.560 52.884 1.676 RESID 84 (L): CB 43.690 43.690 42.841 0.849 RESID 84 (L): H 7.640 7.640 7.535 0.105 RESID 85 (F): N 117.610 117.610 120.928 -3.318 RESID 85 (F): HA 4.754 4.754 4.548 0.206 RESID 85 (F): C 173.204 173.204 174.479 -1.275 RESID 85 (F): CA 56.400 56.400 57.786 -1.387 RESID 85 (F): CB 42.000 42.000 37.587 4.413 RESID 85 (F): H 8.280 8.280 8.517 -0.237 RESID 86 (V): N 123.600 123.600 121.895 1.705 RESID 86 (V): HA 3.882 3.882 4.684 -0.802 RESID 86 (V): C 174.651 174.651 175.122 -0.471 RESID 86 (V): CA 63.640 63.640 60.283 3.357 RESID 86 (V): CB 31.440 31.440 33.289 -1.849 RESID 86 (V): H 8.880 8.880 7.937 0.943 RESID 87 (H): N 130.690 130.690 127.754 2.936 RESID 87 (H): HA 4.420 4.420 4.734 -0.314 RESID 87 (H): C 175.497 175.497 173.305 2.192 RESID 87 (H): CA 58.090 58.090 55.651 2.439 RESID 87 (H): CB 32.870 32.870 32.817 0.053 RESID 87 (H): H 9.320 9.320 8.834 0.486 RESID 88 (S): N 109.280 109.280 122.181 -12.901 RESID 88 (S): HA 4.503 4.503 5.949 -1.446 RESID 88 (S): C 172.248 172.248 173.308 -1.060 RESID 88 (S): CA 57.560 57.560 56.149 1.411 RESID 88 (S): CB 64.890 64.890 65.456 -0.566 RESID 88 (S): H 7.370 7.370 8.711 -1.341 RESID 89 (I): N 122.260 122.260 124.009 -1.749 RESID 89 (I): HA 4.265 4.265 4.500 -0.235 RESID 89 (I): C 174.569 174.569 172.788 1.781 RESID 89 (I): CA 61.110 61.110 60.997 0.113 RESID 89 (I): CB 39.960 39.960 41.666 -1.706 RESID 89 (I): H 8.400 8.400 8.200 0.200 RESID 90 (D): N 126.690 126.690 125.063 1.627 RESID 90 (D): HA 5.064 5.064 5.992 -0.928 RESID 90 (D): C 174.469 174.469 176.375 -1.906 RESID 90 (D): CA 53.600 53.600 51.659 1.941 RESID 90 (D): CB 44.230 44.230 44.057 0.173 RESID 90 (D): H 8.800 8.800 8.444 0.356 RESID 91 (S): N 116.760 116.760 117.538 -0.778 RESID 91 (S): HA 4.781 4.781 4.539 0.242 RESID 91 (S): C 173.164 173.164 174.215 -1.051 RESID 91 (S): CA 57.430 57.430 58.194 -0.764 RESID 91 (S): CB 65.250 65.250 62.077 3.173 RESID 91 (S): H 8.500 8.500 8.649 -0.149 RESID 92 (E): N 123.420 123.420 124.013 -0.593 RESID 92 (E): HA 4.355 4.355 4.239 0.116 RESID 92 (E): C 176.419 176.419 176.141 0.278 RESID 92 (E): CA 56.250 56.250 56.615 -0.365 RESID 92 (E): CB 30.730 30.730 28.984 1.746 RESID 92 (E): H 8.620 8.620 8.005 0.615 RESID 93 (V): N 122.090 122.090 123.401 -1.311 RESID 93 (V): HA 4.105 4.105 4.103 0.002 RESID 93 (V): CA 62.240 62.240 61.873 0.367 RESID 93 (V): CB 32.860 32.860 32.736 0.124 RESID 93 (V): H 8.220 8.220 8.447 -0.227 RESID 96 (K): HA 4.079 4.079 4.406 -0.327 RESID 96 (K): C 176.053 176.053 176.180 -0.127 RESID 96 (K): CA 62.497 62.497 55.757 6.740 RESID 96 (K): CB 32.776 32.776 33.614 -0.838 RESID 97 (K): N 126.170 126.170 125.764 0.406 RESID 97 (K): HA 4.300 4.300 4.293 0.007 RESID 97 (K): C 176.665 176.665 176.259 0.406 RESID 97 (K): CA 56.730 56.730 56.181 0.549 RESID 97 (K): CB 33.020 33.020 33.184 -0.165 RESID 97 (K): H 8.500 8.500 8.500 -0.000 RESID 98 (E): N 122.020 122.020 120.799 1.221 RESID 98 (E): HA 4.226 4.226 4.290 -0.064 RESID 98 (E): C 176.382 176.382 175.910 0.472 RESID 98 (E): CA 56.890 56.890 56.312 0.578 RESID 98 (E): CB 30.410 30.410 30.188 0.223 RESID 98 (E): H 8.470 8.470 8.527 -0.057 RESID 99 (A): N 124.770 124.770 128.800 -4.030 RESID 99 (A): HA 4.281 4.281 4.530 -0.249 RESID 99 (A): C 177.723 177.723 176.745 0.978 RESID 99 (A): CA 52.880 52.880 51.436 1.444 RESID 99 (A): CB 19.320 19.320 19.465 -0.145 RESID 99 (A): H 8.310 8.310 8.380 -0.070 RESID 100 (Q): N 119.190 119.190 121.512 -2.322 RESID 100 (Q): HA 4.266 4.266 4.382 -0.116 RESID 100 (Q): CA 56.000 56.000 55.091 0.909 RESID 100 (Q): CB 29.970 29.970 29.697 0.273 RESID 100 (Q): H 8.280 8.280 8.450 -0.170 RESID 101 (Q): N 120.421 120.421 124.460 -4.039 RESID 101 (Q): HA 4.650 4.650 4.398 0.252 RESID 101 (Q): C 175.725 175.725 174.578 1.147 RESID 101 (Q): CA 56.073 56.073 55.436 0.637 RESID 101 (Q): CB 29.524 29.524 27.428 2.096 RESID 101 (Q): H 8.114 8.114 8.617 -0.503 RESID 102 (I): N 122.940 122.940 122.996 -0.056 RESID 102 (I): HA 4.119 4.119 4.442 -0.323 RESID 102 (I): C 175.916 175.916 174.384 1.532 RESID 102 (I): CA 61.260 61.260 60.783 0.477 RESID 102 (I): CB 38.790 38.790 38.837 -0.047 RESID 102 (I): H 8.240 8.240 7.742 0.498 RESID 103 (R): N 125.780 125.780 128.087 -2.307 RESID 103 (R): HA 4.369 4.369 4.660 -0.291 RESID 103 (R): C 175.752 175.752 175.585 0.167 RESID 103 (R): CA 55.940 55.940 55.499 0.441 RESID 103 (R): CB 31.340 31.340 31.441 -0.101 RESID 103 (R): H 8.400 8.400 8.486 -0.086 RESID 104 (E): N 123.840 123.840 121.245 2.595 RESID 104 (E): HA 4.296 4.296 4.403 -0.107 RESID 104 (E): C 175.314 175.314 175.971 -0.657 RESID 104 (E): CA 56.430 56.430 56.753 -0.323 RESID 104 (E): CB 30.560 30.560 29.672 0.887 RESID 104 (E): H 8.510 8.510 8.651 -0.141 N HA C CA CB H RESID 7 (K): 2.811 0.019 0.877 0.462 -0.173 -0.022 RESID 8 (K): 3.309 -0.226 0.520 1.413 -1.534 0.074 RESID 9 (Q): 4.144 -0.107 -0.452 -1.013 1.568 -0.178 RESID 10 (Q): 1.792 -0.142 0.547 0.644 -0.367 0.165 RESID 11 (Y): -1.453 -0.151 1.455 2.305 -1.365 0.431 RESID 12 (V): -3.314 -0.121 0.690 -0.212 -0.356 -0.836 RESID 13 (T): -1.630 -0.010 0.569 -0.630 -0.240 0.502 RESID 14 (I): 0.514 0.449 0.032 0.737 0.283 0.315 RESID 15 (K): -1.817 0.051 0.108 -0.620 1.413 -0.188 RESID 16 (G): -0.046 ----- -0.593 0.868 ----- 0.333 RESID 17 (T): -0.899 0.375 ----- -1.094 2.104 0.894 RESID 19 (N): ----- -0.106 0.822 0.734 -0.355 ----- RESID 20 (G): 0.177 ----- -0.901 0.859 ----- -0.805 RESID 21 (L): 0.826 0.299 1.474 -1.381 1.497 0.514 RESID 22 (T): -3.065 0.280 -0.503 0.545 0.591 0.223 RESID 23 (L): 4.994 -0.710 -0.523 -0.690 -1.880 0.845 RESID 24 (H): 9.827 -1.050 1.396 1.053 -2.530 0.830 RESID 25 (L): 3.367 -0.446 1.645 -0.402 -5.019 0.301 RESID 26 (D): 1.404 -0.769 2.381 3.122 1.495 0.336 RESID 27 (D): 0.002 -0.151 2.669 -0.178 -2.593 0.479 RESID 28 (A): -3.067 0.286 0.801 1.407 0.907 0.071 RESID 29 (C): -0.962 0.564 1.026 -3.915 4.229 -0.930 RESID 30 (S): 5.504 -0.052 ----- 1.557 -2.351 1.343 RESID 31 (F): ----- -0.534 -0.321 5.074 -0.319 ----- RESID 32 (D): -9.365 -0.425 2.074 3.623 1.585 -0.478 RESID 33 (E): 0.888 0.021 1.580 0.122 0.383 -0.572 RESID 34 (L): 2.555 -0.422 -0.233 1.739 0.280 -0.120 RESID 35 (L): -1.284 -0.449 1.046 0.164 -0.564 -0.089 RESID 36 (D): 0.231 -0.052 0.406 -0.427 1.078 -0.031 RESID 37 (G): -0.960 ----- 0.196 0.167 ----- 0.763 RESID 38 (L): 1.267 -0.136 -1.140 1.186 1.403 1.279 RESID 39 (Q): -1.049 -0.013 -0.143 0.021 -0.130 -0.093 RESID 40 (N): -2.277 -0.002 -0.259 0.162 0.559 -0.694 RESID 41 (M): -0.937 0.205 -0.731 -1.164 -0.182 0.030 RESID 42 (L): -2.220 0.312 -1.989 -2.138 0.116 -0.389 RESID 43 (S): -0.010 0.181 -0.891 -1.745 0.411 0.009 RESID 44 (I): 1.711 0.170 -0.943 -1.513 0.419 0.432 RESID 45 (E): -0.514 0.111 -0.543 3.076 -0.823 0.018 RESID 46 (Q): 3.069 -0.425 1.922 1.181 -1.190 0.210 RESID 47 (Y): -1.033 -0.128 0.687 0.666 -0.255 -0.510 RESID 48 (T): -9.258 0.410 2.361 -0.423 2.005 0.128 RESID 49 (D): -3.343 0.415 0.013 -2.574 -0.409 -0.010 RESID 50 (G): 6.135 ----- 1.189 0.912 ----- 0.942 RESID 51 (K): -1.565 -0.407 1.909 0.738 -2.577 -0.281 RESID 52 (G): -0.704 ----- 2.170 0.202 ----- 0.971 RESID 53 (Q): -1.088 -0.341 1.311 0.821 -0.419 -0.389 RESID 54 (K): -4.210 -0.209 1.448 0.464 -0.791 -0.944 RESID 55 (I): -4.301 -0.472 -0.612 0.119 1.465 0.423 RESID 56 (S): 0.467 -0.309 0.503 0.512 1.739 0.256 RESID 57 (V): -3.552 0.998 -0.072 -1.534 2.518 0.879 RESID 58 (H): 1.873 0.187 -0.362 0.283 1.522 0.447 RESID 59 (V): 4.702 -0.098 -0.577 1.122 1.266 0.322 RESID 60 (K): 0.836 0.344 -0.019 -0.893 1.532 0.871 RESID 61 (L): 0.302 0.214 1.432 -1.676 1.135 0.836 RESID 62 (G): 5.221 ----- 1.856 2.268 ----- 0.973 RESID 63 (N): 7.268 0.606 -2.021 -1.206 0.915 1.828 RESID 64 (R): 4.945 0.318 -1.702 -1.197 3.813 -0.012 RESID 65 (F): 14.052 0.467 2.380 -1.348 2.579 0.504 RESID 66 (L): 6.427 0.199 -0.025 -1.428 -0.256 0.713 RESID 67 (Y): -2.495 0.074 0.809 0.257 2.103 -0.301 RESID 68 (K): 0.211 0.120 -0.171 0.624 -0.280 0.539 RESID 69 (E): -1.809 -0.018 0.916 0.877 -0.179 0.625 RESID 70 (Q): -1.179 0.023 -0.132 -1.222 0.473 -0.877 RESID 71 (E): 1.767 -0.431 0.481 1.230 0.214 0.346 RESID 72 (E): 0.225 0.006 -0.660 0.266 -0.065 0.585 RESID 73 (Q): 1.344 0.027 0.959 1.068 1.236 -0.755 RESID 74 (L): 4.545 -0.541 -1.260 1.587 1.344 0.943 RESID 75 (T): -0.606 -0.438 0.499 2.048 -0.132 0.403 RESID 76 (E): 0.284 -0.041 0.379 -0.425 0.252 0.441 RESID 77 (L): 2.006 -0.175 1.587 1.097 1.178 0.054 RESID 78 (I): 3.449 -0.743 -1.490 4.976 0.804 0.267 RESID 79 (A): -8.390 0.146 -0.772 -1.586 0.241 0.426 RESID 80 (S): -0.242 -0.101 -0.051 0.242 -0.057 -0.617 RESID 81 (K): 6.992 -0.038 1.220 -1.332 -1.984 -0.038 RESID 82 (K): -2.851 0.331 0.774 2.166 0.980 0.293 RESID 83 (D): -4.341 -0.043 -1.000 0.999 -0.629 0.427 RESID 84 (L): -0.240 0.535 -0.411 1.676 0.849 0.105 RESID 85 (F): -3.318 0.206 -1.275 -1.387 4.413 -0.237 RESID 86 (V): 1.705 -0.802 -0.471 3.357 -1.849 0.943 RESID 87 (H): 2.936 -0.314 2.192 2.439 0.053 0.486 RESID 88 (S): -12.901 -1.446 -1.060 1.411 -0.566 -1.341 RESID 89 (I): -1.749 -0.235 1.781 0.113 -1.706 0.200 RESID 90 (D): 1.627 -0.928 -1.906 1.941 0.173 0.356 RESID 91 (S): -0.778 0.242 -1.051 -0.764 3.173 -0.149 RESID 92 (E): -0.593 0.116 0.278 -0.365 1.746 0.615 RESID 93 (V): -1.311 0.002 ----- 0.367 0.124 -0.227 RESID 96 (K): ----- -0.327 -0.127 6.740 -0.838 ----- RESID 97 (K): 0.406 0.007 0.406 0.549 -0.165 -0.000 RESID 98 (E): 1.221 -0.064 0.472 0.578 0.223 -0.057 RESID 99 (A): -4.030 -0.249 0.978 1.444 -0.145 -0.070 RESID 100 (Q): -2.322 -0.116 ----- 0.909 0.273 -0.170 RESID 101 (Q): -4.039 0.252 1.147 0.637 2.096 -0.503 RESID 102 (I): -0.056 -0.323 1.532 0.477 -0.047 0.498 RESID 103 (R): -2.307 -0.291 0.167 0.441 -0.101 -0.086 RESID 104 (E): 2.595 -0.107 -0.657 -0.323 0.887 -0.141 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 92 Average Difference: -0.135 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 100 Average Difference: 0.048 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 92 Average Difference: -0.327 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.674 ppm Count: 96 Average Difference: -0.465 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 90 Average Difference: -0.307 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 92 Average Difference: -0.173 +/- 0.561 ppm