For BMRB entry 18088: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 115.882 2.838 RESID 2 (S): HA 4.690 4.690 4.490 0.200 RESID 2 (S): CA 57.270 57.270 57.508 -0.238 RESID 2 (S): CB 65.140 65.140 64.693 0.447 RESID 2 (S): H 9.270 9.270 8.114 1.156 RESID 3 (E): N 122.920 122.920 121.146 1.774 RESID 3 (E): HA 4.120 4.120 4.052 0.068 RESID 3 (E): CA 60.490 60.490 59.465 1.025 RESID 3 (E): CB 28.970 28.970 29.523 -0.552 RESID 3 (E): H 9.260 9.260 8.820 0.440 RESID 4 (L): N 121.140 121.140 114.842 6.298 RESID 4 (L): HA 4.040 4.040 4.130 -0.090 RESID 4 (L): CA 58.060 58.060 57.783 0.277 RESID 4 (L): CB 42.190 42.190 40.849 1.341 RESID 4 (L): H 8.920 8.920 8.002 0.918 RESID 5 (E): N 118.710 118.710 119.974 -1.264 RESID 5 (E): HA 3.280 3.280 4.013 -0.733 RESID 5 (E): CA 59.670 59.670 59.435 0.235 RESID 5 (E): CB 29.150 29.150 29.162 -0.012 RESID 5 (E): H 7.880 7.880 7.788 0.092 RESID 6 (T): N 116.050 116.050 116.398 -0.348 RESID 6 (T): HA 4.020 4.020 4.102 -0.082 RESID 6 (T): CA 66.580 66.580 66.188 0.392 RESID 6 (T): CB 68.620 68.620 68.430 0.190 RESID 6 (T): H 8.440 8.440 7.572 0.868 RESID 7 (A): N 125.840 125.840 125.377 0.463 RESID 7 (A): HA 4.280 4.280 4.006 0.274 RESID 7 (A): CA 55.600 55.600 55.183 0.417 RESID 7 (A): CB 18.070 18.070 18.323 -0.253 RESID 7 (A): H 8.320 8.320 7.964 0.356 RESID 8 (M): N 115.330 115.330 116.539 -1.209 RESID 8 (M): HA 4.860 4.860 4.192 0.668 RESID 8 (M): CA 56.510 56.510 56.851 -0.341 RESID 8 (M): CB 28.930 28.930 30.711 -1.781 RESID 8 (M): H 8.150 8.150 7.845 0.305 RESID 9 (E): N 120.410 120.410 118.181 2.229 RESID 9 (E): HA 4.160 4.160 3.953 0.207 RESID 9 (E): CA 59.950 59.950 59.540 0.410 RESID 9 (E): CB 28.820 28.820 29.797 -0.977 RESID 9 (E): H 8.760 8.760 7.718 1.042 RESID 10 (T): N 118.820 118.820 113.070 5.750 RESID 10 (T): HA 4.130 4.130 4.360 -0.230 RESID 10 (T): CA 67.180 67.180 65.716 1.464 RESID 10 (T): CB 67.770 67.770 69.008 -1.238 RESID 10 (T): H 8.510 8.510 7.928 0.582 RESID 11 (L): N 121.840 121.840 122.981 -1.141 RESID 11 (L): HA 4.080 4.080 4.344 -0.264 RESID 11 (L): CA 60.250 60.250 58.359 1.891 RESID 11 (L): CB 41.900 41.900 41.097 0.803 RESID 11 (L): H 8.380 8.380 7.584 0.796 RESID 12 (I): N 121.310 121.310 118.530 2.780 RESID 12 (I): HA 3.540 3.540 3.721 -0.181 RESID 12 (I): CA 66.120 66.120 65.462 0.659 RESID 12 (I): CB 38.340 38.340 37.139 1.201 RESID 12 (I): H 8.520 8.520 7.765 0.755 RESID 13 (N): N 120.570 120.570 119.357 1.213 RESID 13 (N): HA 4.370 4.370 4.432 -0.062 RESID 13 (N): CA 56.540 56.540 56.223 0.317 RESID 13 (N): CB 37.910 37.910 38.513 -0.603 RESID 13 (N): H 8.700 8.700 7.633 1.067 RESID 14 (V): N 122.040 122.040 119.920 2.120 RESID 14 (V): HA 3.880 3.880 3.714 0.166 RESID 14 (V): CA 66.510 66.510 66.668 -0.158 RESID 14 (V): CB 31.820 31.820 31.537 0.283 RESID 14 (V): H 8.900 8.900 7.586 1.314 RESID 15 (F): N 120.410 120.410 120.297 0.113 RESID 15 (F): HA 3.580 3.580 3.849 -0.269 RESID 15 (F): CA 62.380 62.380 61.400 0.980 RESID 15 (F): CB 39.430 39.430 39.254 0.176 RESID 15 (F): H 7.490 7.490 7.301 0.189 RESID 16 (H): N 118.200 118.200 116.524 1.676 RESID 16 (H): HA 5.220 5.220 4.453 0.767 RESID 16 (H): CA 55.330 55.330 57.874 -2.544 RESID 16 (H): CB 30.180 30.180 30.244 -0.064 RESID 16 (H): H 9.280 9.280 7.947 1.333 RESID 17 (A): N 121.060 121.060 123.582 -2.522 RESID 17 (A): HA 3.830 3.830 3.947 -0.117 RESID 17 (A): CA 54.430 54.430 54.271 0.159 RESID 17 (A): CB 17.530 17.530 18.724 -1.194 RESID 17 (A): H 8.180 8.180 7.701 0.479 RESID 18 (H): N 112.580 112.580 115.400 -2.820 RESID 18 (H): HA 4.380 4.380 4.757 -0.377 RESID 18 (H): CA 56.430 56.430 54.749 1.681 RESID 18 (H): CB 30.950 30.950 29.541 1.409 RESID 18 (H): H 7.410 7.410 7.667 -0.257 RESID 19 (S): HA 4.100 4.100 4.056 0.044 RESID 19 (S): CA 60.250 60.250 59.351 0.899 RESID 19 (S): CB 61.700 61.700 64.193 -2.493 RESID 20 (G): N 106.830 106.830 111.069 -4.239 RESID 20 (G): CA 45.150 45.150 45.258 -0.108 RESID 20 (G): H 8.260 8.260 8.067 0.193 RESID 21 (K): N 120.310 120.310 123.862 -3.552 RESID 21 (K): HA 3.970 3.970 4.280 -0.310 RESID 21 (K): CA 58.500 58.500 57.056 1.444 RESID 21 (K): CB 32.700 32.700 32.361 0.339 RESID 21 (K): H 7.670 7.670 8.129 -0.459 RESID 22 (E): N 117.240 117.240 121.033 -3.793 RESID 22 (E): HA 4.430 4.430 4.226 0.204 RESID 22 (E): CA 55.320 55.320 57.803 -2.482 RESID 22 (E): CB 31.150 31.150 30.018 1.132 RESID 22 (E): H 7.870 7.870 8.663 -0.793 RESID 23 (G): N 107.910 107.910 106.144 1.766 RESID 23 (G): CA 45.860 45.860 44.865 0.995 RESID 23 (G): H 8.110 8.110 8.407 -0.297 RESID 24 (D): N 122.900 122.900 121.294 1.606 RESID 24 (D): HA 4.550 4.550 5.016 -0.466 RESID 24 (D): CA 53.490 53.490 53.619 -0.129 RESID 24 (D): CB 42.360 42.360 42.555 -0.195 RESID 24 (D): H 8.180 8.180 8.103 0.077 RESID 25 (K): N 124.810 124.810 121.576 3.234 RESID 25 (K): HA 4.090 4.090 4.316 -0.226 RESID 25 (K): CA 57.380 57.380 58.739 -1.359 RESID 25 (K): CB 31.950 31.950 33.035 -1.085 RESID 25 (K): H 8.440 8.440 8.799 -0.359 RESID 26 (Y): N 117.200 117.200 116.269 0.931 RESID 26 (Y): HA 5.120 5.120 4.304 0.816 RESID 26 (Y): CA 57.350 57.350 60.297 -2.947 RESID 26 (Y): CB 37.670 37.670 38.049 -0.379 RESID 26 (Y): H 8.490 8.490 8.691 -0.201 RESID 27 (K): N 118.320 118.320 114.970 3.350 RESID 27 (K): HA 5.480 5.480 4.952 0.528 RESID 27 (K): CA 53.760 53.760 53.852 -0.092 RESID 27 (K): CB 37.420 37.420 36.074 1.347 RESID 27 (K): H 7.870 7.870 7.271 0.599 RESID 28 (L): N 121.530 121.530 120.841 0.689 RESID 28 (L): HA 4.720 4.720 4.653 0.067 RESID 28 (L): CA 52.720 52.720 54.696 -1.976 RESID 28 (L): CB 46.380 46.380 45.246 1.134 RESID 28 (L): H 8.840 8.840 8.121 0.719 RESID 29 (S): N 120.620 120.620 117.733 2.887 RESID 29 (S): HA 5.040 5.040 4.423 0.617 RESID 29 (S): CA 57.850 57.850 59.683 -1.833 RESID 29 (S): CB 64.240 64.240 63.866 0.374 RESID 29 (S): H 8.940 8.940 8.637 0.303 RESID 30 (K): N 124.390 124.390 122.574 1.816 RESID 30 (K): HA 3.860 3.860 4.104 -0.244 RESID 30 (K): CA 61.460 61.460 60.067 1.393 RESID 30 (K): CB 31.820 31.820 32.739 -0.919 RESID 30 (K): H 8.810 8.810 8.614 0.196 RESID 31 (K): N 120.250 120.250 119.638 0.612 RESID 31 (K): HA 4.170 4.170 3.902 0.268 RESID 31 (K): CA 59.290 59.290 59.618 -0.328 RESID 31 (K): CB 32.470 32.470 31.708 0.762 RESID 31 (K): H 8.740 8.740 7.631 1.109 RESID 32 (E): N 121.570 121.570 119.432 2.138 RESID 32 (E): HA 4.080 4.080 4.119 -0.039 RESID 32 (E): CA 58.280 58.280 58.420 -0.140 RESID 32 (E): CB 29.240 29.240 29.022 0.218 RESID 32 (E): H 7.790 7.790 8.590 -0.800 RESID 33 (L): N 121.720 121.720 121.402 0.318 RESID 33 (L): HA 4.000 4.000 4.095 -0.095 RESID 33 (L): CA 57.190 57.190 57.120 0.070 RESID 33 (L): CB 40.480 40.480 42.169 -1.689 RESID 33 (L): H 8.890 8.890 8.007 0.883 RESID 34 (K): N 120.420 120.420 119.539 0.881 RESID 34 (K): HA 3.620 3.620 3.767 -0.147 RESID 34 (K): CA 60.840 60.840 60.466 0.374 RESID 34 (K): CB 31.750 31.750 32.120 -0.370 RESID 34 (K): H 8.420 8.420 8.490 -0.070 RESID 35 (E): N 117.260 117.260 118.468 -1.208 RESID 35 (E): HA 4.070 4.070 4.041 0.029 RESID 35 (E): CA 59.250 59.250 59.081 0.169 RESID 35 (E): CB 29.050 29.050 29.692 -0.642 RESID 35 (E): H 7.220 7.220 7.559 -0.339 RESID 36 (L): N 122.740 122.740 120.598 2.142 RESID 36 (L): HA 3.730 3.730 3.851 -0.121 RESID 36 (L): CA 59.220 59.220 57.986 1.234 RESID 36 (L): CB 42.200 42.200 41.185 1.015 RESID 36 (L): H 8.330 8.330 7.193 1.137 RESID 37 (L): N 120.360 120.360 114.918 5.442 RESID 37 (L): HA 3.680 3.680 4.215 -0.535 RESID 37 (L): CA 58.270 58.270 57.878 0.392 RESID 37 (L): CB 41.500 41.500 41.241 0.259 RESID 37 (L): H 8.790 8.790 7.736 1.054 RESID 38 (Q): N 113.560 113.560 118.217 -4.657 RESID 38 (Q): HA 3.720 3.720 4.074 -0.354 RESID 38 (Q): CA 58.680 58.680 58.370 0.310 RESID 38 (Q): CB 28.760 28.760 28.563 0.197 RESID 38 (Q): H 8.100 8.100 8.048 0.052 RESID 39 (T): N 109.810 109.810 116.060 -6.250 RESID 39 (T): HA 4.280 4.280 4.151 0.129 RESID 39 (T): CA 64.510 64.510 65.909 -1.399 RESID 39 (T): CB 69.740 69.740 69.059 0.681 RESID 39 (T): H 7.690 7.690 8.009 -0.319 RESID 40 (E): N 118.480 118.480 121.165 -2.685 RESID 40 (E): HA 4.730 4.730 4.241 0.489 RESID 40 (E): CA 56.690 56.690 58.467 -1.777 RESID 40 (E): CB 30.090 30.090 29.968 0.122 RESID 40 (E): H 9.000 9.000 7.725 1.275 RESID 41 (L): N 120.000 120.000 120.598 -0.598 RESID 41 (L): HA 5.150 5.150 4.581 0.569 RESID 41 (L): CA 53.240 53.240 54.196 -0.956 RESID 41 (L): CB 42.250 42.250 41.760 0.490 RESID 41 (L): H 7.890 7.890 7.920 -0.030 RESID 42 (S): N 112.560 112.560 116.603 -4.043 RESID 42 (S): HA 3.840 3.840 4.363 -0.523 RESID 42 (S): CA 61.610 61.610 60.973 0.637 RESID 42 (S): CB 62.780 62.780 62.903 -0.123 RESID 42 (S): H 6.890 6.890 7.749 -0.859 RESID 43 (G): N 114.540 114.540 109.073 5.467 RESID 43 (G): CA 46.660 46.660 47.343 -0.683 RESID 43 (G): H 9.310 9.310 7.903 1.407 RESID 44 (F): N 125.000 125.000 118.707 6.293 RESID 44 (F): HA 4.580 4.580 4.465 0.115 RESID 44 (F): CA 57.610 57.610 59.526 -1.916 RESID 44 (F): CB 36.460 36.460 38.831 -2.371 RESID 44 (F): H 8.400 8.400 7.470 0.930 RESID 45 (L): N 116.880 116.880 119.290 -2.410 RESID 45 (L): HA 3.510 3.510 4.044 -0.534 RESID 45 (L): CA 57.240 57.240 57.213 0.027 RESID 45 (L): CB 41.520 41.520 42.003 -0.483 RESID 45 (L): H 8.550 8.550 7.598 0.952 RESID 46 (D): N 119.260 119.260 119.992 -0.732 RESID 46 (D): HA 4.720 4.720 4.441 0.279 RESID 46 (D): CA 55.130 55.130 56.401 -1.271 RESID 46 (D): CB 41.460 41.460 40.864 0.597 RESID 46 (D): H 7.460 7.460 7.923 -0.463 RESID 47 (A): N 124.850 124.850 122.723 2.127 RESID 47 (A): HA 4.540 4.540 4.271 0.269 RESID 47 (A): CA 50.690 50.690 51.312 -0.622 RESID 47 (A): CB 18.790 18.790 17.480 1.310 RESID 47 (A): H 7.620 7.620 7.545 0.075 RESID 48 (Q): N 116.830 116.830 117.978 -1.148 RESID 48 (Q): HA 3.800 3.800 4.204 -0.404 RESID 48 (Q): CA 57.150 57.150 56.599 0.551 RESID 48 (Q): CB 29.810 29.810 29.041 0.769 RESID 48 (Q): H 7.740 7.740 7.789 -0.049 RESID 49 (K): N 121.570 121.570 124.376 -2.806 RESID 49 (K): HA 4.120 4.120 4.554 -0.434 RESID 49 (K): CA 55.830 55.830 56.734 -0.904 RESID 49 (K): CB 31.050 31.050 34.626 -3.576 RESID 49 (K): H 7.790 7.790 8.577 -0.787 RESID 50 (D): N 118.910 118.910 123.571 -4.661 RESID 50 (D): HA 4.690 4.690 4.685 0.005 RESID 50 (D): CA 51.830 51.830 54.184 -2.354 RESID 50 (D): CB 39.950 39.950 39.468 0.482 RESID 50 (D): H 7.480 7.480 8.112 -0.632 RESID 51 (V): N 122.060 122.060 121.404 0.656 RESID 51 (V): HA 3.900 3.900 3.573 0.327 RESID 51 (V): CA 64.730 64.730 65.413 -0.683 RESID 51 (V): CB 31.950 31.950 31.746 0.204 RESID 51 (V): H 7.820 7.820 8.718 -0.898 RESID 52 (D): N 120.090 120.090 119.977 0.113 RESID 52 (D): HA 4.380 4.380 4.284 0.096 RESID 52 (D): CA 57.260 57.260 57.422 -0.163 RESID 52 (D): CB 40.580 40.580 39.935 0.645 RESID 52 (D): H 8.190 8.190 8.429 -0.239 RESID 53 (A): N 122.110 122.110 121.945 0.165 RESID 53 (A): HA 4.040 4.040 4.211 -0.171 RESID 53 (A): CA 54.600 54.600 54.892 -0.292 RESID 53 (A): CB 18.680 18.680 18.720 -0.040 RESID 53 (A): H 7.620 7.620 8.626 -1.006 RESID 54 (V): N 118.070 118.070 118.819 -0.749 RESID 54 (V): HA 3.420 3.420 3.549 -0.129 RESID 54 (V): CA 66.340 66.340 67.300 -0.960 RESID 54 (V): CB 32.010 32.010 31.548 0.462 RESID 54 (V): H 7.380 7.380 7.692 -0.312 RESID 55 (D): N 119.590 119.590 117.925 1.665 RESID 55 (D): HA 4.310 4.310 4.456 -0.146 RESID 55 (D): CA 57.370 57.370 56.895 0.475 RESID 55 (D): CB 40.960 40.960 40.760 0.200 RESID 55 (D): H 8.500 8.500 8.309 0.191 RESID 56 (K): N 118.010 118.010 119.948 -1.938 RESID 56 (K): HA 3.940 3.940 4.110 -0.170 RESID 56 (K): CA 59.760 59.760 59.170 0.590 RESID 56 (K): CB 32.510 32.510 32.554 -0.044 RESID 56 (K): H 7.970 7.970 7.202 0.768 RESID 57 (V): N 119.390 119.390 119.975 -0.585 RESID 57 (V): HA 3.710 3.710 3.630 0.080 RESID 57 (V): CA 66.040 66.040 65.785 0.255 RESID 57 (V): CB 32.100 32.100 31.483 0.617 RESID 57 (V): H 7.310 7.310 8.223 -0.913 RESID 58 (M): N 116.040 116.040 116.515 -0.475 RESID 58 (M): HA 4.120 4.120 4.071 0.049 RESID 58 (M): CA 57.430 57.430 59.290 -1.860 RESID 58 (M): CB 31.260 31.260 32.196 -0.936 RESID 58 (M): H 8.370 8.370 7.497 0.873 RESID 59 (K): N 118.900 118.900 118.484 0.416 RESID 59 (K): HA 4.070 4.070 4.037 0.033 RESID 59 (K): CA 59.130 59.130 58.893 0.237 RESID 59 (K): CB 32.390 32.390 31.974 0.416 RESID 59 (K): H 8.600 8.600 7.588 1.012 RESID 60 (E): N 119.880 119.880 119.643 0.237 RESID 60 (E): HA 4.040 4.040 4.064 -0.024 RESID 60 (E): CA 59.530 59.530 59.311 0.219 RESID 60 (E): CB 28.550 28.550 29.803 -1.253 RESID 60 (E): H 7.430 7.430 7.860 -0.430 RESID 61 (L): N 116.900 116.900 116.887 0.013 RESID 61 (L): HA 3.940 3.940 4.159 -0.219 RESID 61 (L): CA 57.210 57.210 56.944 0.266 RESID 61 (L): CB 40.530 40.530 41.569 -1.039 RESID 61 (L): H 7.600 7.600 7.405 0.195 RESID 62 (D): N 115.990 115.990 118.039 -2.049 RESID 62 (D): HA 4.470 4.470 4.356 0.114 RESID 62 (D): CA 56.120 56.120 56.940 -0.820 RESID 62 (D): CB 41.530 41.530 41.170 0.360 RESID 62 (D): H 7.590 7.590 7.964 -0.374 RESID 63 (E): N 118.920 118.920 117.196 1.724 RESID 63 (E): HA 4.110 4.110 4.286 -0.176 RESID 63 (E): CA 58.030 58.030 58.108 -0.079 RESID 63 (E): CB 30.000 30.000 29.575 0.426 RESID 63 (E): H 8.120 8.120 7.781 0.339 RESID 64 (N): N 117.750 117.750 118.021 -0.271 RESID 64 (N): HA 5.170 5.170 4.928 0.242 RESID 64 (N): CA 51.870 51.870 52.877 -1.008 RESID 64 (N): CB 38.610 38.610 38.485 0.125 RESID 64 (N): H 7.730 7.730 7.631 0.099 RESID 65 (G): N 107.100 107.100 109.804 -2.704 RESID 65 (G): CA 47.880 47.880 47.372 0.508 RESID 65 (G): H 7.750 7.750 7.788 -0.038 RESID 66 (D): N 115.630 115.630 120.557 -4.927 RESID 66 (D): HA 4.830 4.830 4.665 0.165 RESID 66 (D): CA 54.050 54.050 54.288 -0.238 RESID 66 (D): CB 40.560 40.560 41.123 -0.563 RESID 66 (D): H 8.320 8.320 8.359 -0.039 RESID 67 (G): N 109.240 109.240 107.463 1.777 RESID 67 (G): CA 44.790 44.790 45.227 -0.437 RESID 67 (G): H 8.260 8.260 7.868 0.392 RESID 68 (E): N 117.540 117.540 117.067 0.473 RESID 68 (E): HA 5.250 5.250 4.597 0.653 RESID 68 (E): CA 54.970 54.970 55.589 -0.619 RESID 68 (E): CB 33.890 33.890 33.488 0.402 RESID 68 (E): H 8.500 8.500 8.024 0.476 RESID 69 (V): N 115.550 115.550 119.212 -3.662 RESID 69 (V): HA 4.960 4.960 5.393 -0.433 RESID 69 (V): CA 59.070 59.070 58.456 0.614 RESID 69 (V): CB 35.010 35.010 36.288 -1.278 RESID 69 (V): H 9.190 9.190 8.608 0.582 RESID 70 (D): N 121.130 121.130 121.000 0.130 RESID 70 (D): HA 5.560 5.560 5.003 0.557 RESID 70 (D): CA 51.000 51.000 52.936 -1.936 RESID 70 (D): CB 42.670 42.670 42.462 0.208 RESID 70 (D): H 8.320 8.320 8.103 0.217 RESID 71 (F): N 119.290 119.290 120.018 -0.728 RESID 71 (F): HA 3.470 3.470 4.184 -0.714 RESID 71 (F): CA 61.460 61.460 62.393 -0.933 RESID 71 (F): CB 40.230 40.230 39.809 0.421 RESID 71 (F): H 9.480 9.480 8.681 0.799 RESID 72 (Q): N 116.810 116.810 118.773 -1.963 RESID 72 (Q): HA 3.410 3.410 3.871 -0.461 RESID 72 (Q): CA 60.650 60.650 59.629 1.021 RESID 72 (Q): CB 28.730 28.730 28.276 0.454 RESID 72 (Q): H 8.140 8.140 8.661 -0.521 RESID 73 (E): N 119.590 119.590 118.737 0.853 RESID 73 (E): HA 3.960 3.960 3.997 -0.037 RESID 73 (E): CA 59.130 59.130 58.912 0.218 RESID 73 (E): CB 30.190 30.190 29.767 0.423 RESID 73 (E): H 8.260 8.260 9.256 -0.996 RESID 74 (Y): N 122.520 122.520 121.944 0.576 RESID 74 (Y): HA 4.330 4.330 4.131 0.199 RESID 74 (Y): CA 60.120 60.120 61.071 -0.951 RESID 74 (Y): CB 36.710 36.710 38.313 -1.603 RESID 74 (Y): H 8.240 8.240 8.519 -0.279 RESID 75 (V): N 120.300 120.300 117.914 2.386 RESID 75 (V): HA 2.650 2.650 3.128 -0.478 RESID 75 (V): CA 66.880 66.880 65.624 1.256 RESID 75 (V): CB 30.430 30.430 31.446 -1.016 RESID 75 (V): H 7.980 7.980 7.955 0.025 RESID 76 (V): N 119.180 119.180 120.401 -1.221 RESID 76 (V): HA 3.330 3.330 3.585 -0.255 RESID 76 (V): CA 66.650 66.650 66.159 0.491 RESID 76 (V): CB 31.590 31.590 31.127 0.463 RESID 76 (V): H 7.560 7.560 8.001 -0.441 RESID 77 (L): N 121.440 121.440 119.859 1.581 RESID 77 (L): HA 4.140 4.140 3.971 0.169 RESID 77 (L): CA 58.180 58.180 58.098 0.082 RESID 77 (L): CB 41.950 41.950 41.756 0.194 RESID 77 (L): H 7.740 7.740 7.280 0.460 RESID 78 (V): N 119.220 119.220 115.172 4.048 RESID 78 (V): HA 3.440 3.440 3.513 -0.073 RESID 78 (V): CA 67.130 67.130 65.594 1.536 RESID 78 (V): CB 31.310 31.310 31.038 0.272 RESID 78 (V): H 8.320 8.320 7.045 1.275 RESID 79 (A): N 124.780 124.780 121.127 3.653 RESID 79 (A): HA 4.010 4.010 4.115 -0.105 RESID 79 (A): CA 55.860 55.860 53.819 2.041 RESID 79 (A): CB 17.960 17.960 18.338 -0.378 RESID 79 (A): H 9.000 9.000 7.876 1.124 RESID 80 (A): N 121.760 121.760 121.234 0.526 RESID 80 (A): HA 3.920 3.920 3.958 -0.038 RESID 80 (A): CA 55.170 55.170 54.546 0.624 RESID 80 (A): CB 17.480 17.480 18.201 -0.721 RESID 80 (A): H 8.240 8.240 7.621 0.619 RESID 81 (L): N 118.310 118.310 117.482 0.828 RESID 81 (L): HA 3.650 3.650 4.079 -0.429 RESID 81 (L): CA 57.310 57.310 57.372 -0.062 RESID 81 (L): CB 40.650 40.650 41.934 -1.284 RESID 81 (L): H 7.920 7.920 7.411 0.509 RESID 82 (T): N 116.240 116.240 115.794 0.446 RESID 82 (T): HA 3.710 3.710 3.938 -0.228 RESID 82 (T): CA 68.770 68.770 66.414 2.356 RESID 82 (T): CB 67.420 67.420 68.324 -0.904 RESID 82 (T): H 8.120 8.120 7.624 0.496 RESID 83 (V): N 120.000 120.000 113.159 6.841 RESID 83 (V): HA 3.030 3.030 3.562 -0.532 RESID 83 (V): CA 64.950 64.950 60.678 4.272 RESID 83 (V): CB 30.850 30.850 30.576 0.274 RESID 83 (V): H 7.780 7.780 7.269 0.511 RESID 87 (N): N 124.810 124.810 117.253 7.557 RESID 87 (N): HA 4.230 4.230 4.096 0.134 RESID 87 (N): CA 56.030 56.030 54.256 1.774 RESID 87 (N): CB 38.270 38.270 37.914 0.356 RESID 87 (N): H 9.130 9.130 7.472 1.658 RESID 88 (F): N 120.680 120.680 115.287 5.393 RESID 88 (F): HA 4.090 4.090 4.214 -0.124 RESID 88 (F): CA 60.830 60.830 59.520 1.310 RESID 88 (F): CB 39.310 39.310 38.768 0.542 RESID 88 (F): H 8.650 8.650 7.155 1.495 RESID 89 (F): N 112.580 112.580 114.818 -2.238 RESID 89 (F): HA 3.800 3.800 4.733 -0.933 RESID 89 (F): CA 58.910 58.910 58.214 0.696 RESID 89 (F): CB 38.880 38.880 41.114 -2.234 RESID 89 (F): H 7.410 7.410 7.616 -0.206 RESID 90 (W): N 118.690 118.690 122.377 -3.687 RESID 90 (W): HA 4.590 4.590 4.686 -0.096 RESID 90 (W): CA 56.300 56.300 56.519 -0.219 RESID 90 (W): CB 31.180 31.180 27.561 3.619 RESID 90 (W): H 7.370 7.370 8.302 -0.932 RESID 91 (E): N 121.380 121.380 119.878 1.502 RESID 91 (E): HA 4.340 4.340 4.416 -0.076 RESID 91 (E): CA 56.470 56.470 56.210 0.260 RESID 91 (E): CB 30.430 30.430 30.932 -0.502 RESID 91 (E): H 7.820 7.820 8.231 -0.411 RESID 92 (N): N 120.640 120.640 123.900 -3.260 RESID 92 (N): HA 4.800 4.800 4.743 0.057 RESID 92 (N): CA 53.540 53.540 54.472 -0.932 RESID 92 (N): CB 38.980 38.980 38.856 0.124 RESID 92 (N): H 8.560 8.560 8.694 -0.134 N HA C CA CB H RESID 3 (E): 1.774 0.068 ----- 1.025 -0.552 0.440 RESID 4 (L): 6.298 -0.090 ----- 0.277 1.341 0.918 RESID 5 (E): -1.264 -0.733 ----- 0.235 -0.012 0.092 RESID 6 (T): -0.348 -0.082 ----- 0.392 0.190 0.868 RESID 7 (A): 0.463 0.274 ----- 0.417 -0.253 0.356 RESID 8 (M): -1.209 0.668 ----- -0.341 -1.781 0.305 RESID 9 (E): 2.229 0.207 ----- 0.410 -0.977 1.042 RESID 10 (T): 5.750 -0.230 ----- 1.464 -1.238 0.582 RESID 11 (L): -1.141 -0.264 ----- 1.891 0.803 0.796 RESID 12 (I): 2.780 -0.181 ----- 0.659 1.201 0.755 RESID 13 (N): 1.213 -0.062 ----- 0.317 -0.603 1.067 RESID 14 (V): 2.120 0.166 ----- -0.158 0.283 1.314 RESID 15 (F): 0.113 -0.269 ----- 0.980 0.176 0.189 RESID 16 (H): 1.676 0.767 ----- -2.544 -0.064 1.333 RESID 17 (A): -2.522 -0.117 ----- 0.159 -1.194 0.479 RESID 18 (H): -2.820 -0.377 ----- 1.681 1.409 -0.257 RESID 19 (S): ----- 0.044 ----- 0.899 -2.493 ----- RESID 20 (G): -4.239 ----- ----- -0.108 ----- 0.193 RESID 21 (K): -3.552 -0.310 ----- 1.444 0.339 -0.459 RESID 22 (E): -3.793 0.204 ----- -2.482 1.132 -0.793 RESID 23 (G): 1.766 ----- ----- 0.995 ----- -0.297 RESID 24 (D): 1.606 -0.466 ----- -0.129 -0.195 0.077 RESID 25 (K): 3.234 -0.226 ----- -1.359 -1.085 -0.359 RESID 26 (Y): 0.931 0.816 ----- -2.947 -0.379 -0.201 RESID 27 (K): 3.350 0.528 ----- -0.092 1.347 0.599 RESID 28 (L): 0.689 0.067 ----- -1.976 1.134 0.719 RESID 29 (S): 2.887 0.617 ----- -1.833 0.374 0.303 RESID 30 (K): 1.816 -0.244 ----- 1.393 -0.919 0.196 RESID 31 (K): 0.612 0.268 ----- -0.328 0.762 1.109 RESID 32 (E): 2.138 -0.039 ----- -0.140 0.218 -0.800 RESID 33 (L): 0.318 -0.095 ----- 0.070 -1.689 0.883 RESID 34 (K): 0.881 -0.147 ----- 0.374 -0.370 -0.070 RESID 35 (E): -1.208 0.029 ----- 0.169 -0.642 -0.339 RESID 36 (L): 2.142 -0.121 ----- 1.234 1.015 1.137 RESID 37 (L): 5.442 -0.535 ----- 0.392 0.259 1.054 RESID 38 (Q): -4.657 -0.354 ----- 0.310 0.197 0.052 RESID 39 (T): -6.250 0.129 ----- -1.399 0.681 -0.319 RESID 40 (E): -2.685 0.489 ----- -1.777 0.122 1.275 RESID 41 (L): -0.598 0.569 ----- -0.956 0.490 -0.030 RESID 42 (S): -4.043 -0.523 ----- 0.637 -0.123 -0.859 RESID 43 (G): 5.467 ----- ----- -0.683 ----- 1.407 RESID 44 (F): 6.293 0.115 ----- -1.916 -2.371 0.930 RESID 45 (L): -2.410 -0.534 ----- 0.027 -0.483 0.952 RESID 46 (D): -0.732 0.279 ----- -1.271 0.597 -0.463 RESID 47 (A): 2.127 0.269 ----- -0.622 1.310 0.075 RESID 48 (Q): -1.148 -0.404 ----- 0.551 0.769 -0.049 RESID 49 (K): -2.806 -0.434 ----- -0.904 -3.576 -0.787 RESID 50 (D): -4.661 0.005 ----- -2.354 0.482 -0.632 RESID 51 (V): 0.656 0.327 ----- -0.683 0.204 -0.898 RESID 52 (D): 0.113 0.096 ----- -0.163 0.645 -0.239 RESID 53 (A): 0.165 -0.171 ----- -0.292 -0.040 -1.006 RESID 54 (V): -0.749 -0.129 ----- -0.960 0.462 -0.312 RESID 55 (D): 1.665 -0.146 ----- 0.475 0.200 0.191 RESID 56 (K): -1.938 -0.170 ----- 0.590 -0.044 0.768 RESID 57 (V): -0.585 0.080 ----- 0.255 0.617 -0.913 RESID 58 (M): -0.475 0.049 ----- -1.860 -0.936 0.873 RESID 59 (K): 0.416 0.033 ----- 0.237 0.416 1.012 RESID 60 (E): 0.237 -0.024 ----- 0.219 -1.253 -0.430 RESID 61 (L): 0.013 -0.219 ----- 0.266 -1.039 0.195 RESID 62 (D): -2.049 0.114 ----- -0.820 0.360 -0.374 RESID 63 (E): 1.724 -0.176 ----- -0.079 0.426 0.339 RESID 64 (N): -0.271 0.242 ----- -1.008 0.125 0.099 RESID 65 (G): -2.704 ----- ----- 0.508 ----- -0.038 RESID 66 (D): -4.927 0.165 ----- -0.238 -0.563 -0.039 RESID 67 (G): 1.777 ----- ----- -0.437 ----- 0.392 RESID 68 (E): 0.473 0.653 ----- -0.619 0.402 0.476 RESID 69 (V): -3.662 -0.433 ----- 0.614 -1.278 0.582 RESID 70 (D): 0.130 0.557 ----- -1.936 0.208 0.217 RESID 71 (F): -0.728 -0.714 ----- -0.933 0.421 0.799 RESID 72 (Q): -1.963 -0.461 ----- 1.021 0.454 -0.521 RESID 73 (E): 0.853 -0.037 ----- 0.218 0.423 -0.996 RESID 74 (Y): 0.576 0.199 ----- -0.951 -1.603 -0.279 RESID 75 (V): 2.386 -0.478 ----- 1.256 -1.016 0.025 RESID 76 (V): -1.221 -0.255 ----- 0.491 0.463 -0.441 RESID 77 (L): 1.581 0.169 ----- 0.082 0.194 0.460 RESID 78 (V): 4.048 -0.073 ----- 1.536 0.272 1.275 RESID 79 (A): 3.653 -0.105 ----- 2.041 -0.378 1.124 RESID 80 (A): 0.526 -0.038 ----- 0.624 -0.721 0.619 RESID 81 (L): 0.828 -0.429 ----- -0.062 -1.284 0.509 RESID 82 (T): 0.446 -0.228 ----- 2.356 -0.904 0.496 RESID 83 (V): 6.841 -0.532 ----- 4.272 0.274 0.511 RESID 87 (N): 7.557 0.134 ----- 1.774 0.356 1.658 RESID 88 (F): 5.393 -0.124 ----- 1.310 0.542 1.495 RESID 89 (F): -2.238 -0.933 ----- 0.696 -2.234 -0.206 RESID 90 (W): -3.687 -0.096 ----- -0.219 3.619 -0.932 RESID 91 (E): 1.502 -0.076 ----- 0.260 -0.502 -0.411 RESID 92 (N): -3.260 0.057 ----- -0.932 0.124 -0.134 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 87 Average Difference: -0.344 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 93 Average Difference: 0.006 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 88 Average Difference: -0.009 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 83 Average Difference: 0.078 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 87 Average Difference: -0.252 +/- 0.675 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 113.947 4.773 RESID 2 (S): HA 4.690 4.690 4.653 0.037 RESID 2 (S): CA 57.270 57.270 56.737 0.533 RESID 2 (S): CB 65.140 65.140 65.013 0.127 RESID 2 (S): H 9.270 9.270 7.894 1.376 RESID 3 (E): N 122.920 122.920 123.356 -0.436 RESID 3 (E): HA 4.120 4.120 4.161 -0.041 RESID 3 (E): CA 60.490 60.490 59.475 1.015 RESID 3 (E): CB 28.970 28.970 29.497 -0.527 RESID 3 (E): H 9.260 9.260 8.906 0.354 RESID 4 (L): N 121.140 121.140 116.424 4.716 RESID 4 (L): HA 4.040 4.040 4.113 -0.073 RESID 4 (L): CA 58.060 58.060 58.060 -0.000 RESID 4 (L): CB 42.190 42.190 41.333 0.857 RESID 4 (L): H 8.920 8.920 7.525 1.395 RESID 5 (E): N 118.710 118.710 119.876 -1.166 RESID 5 (E): HA 3.280 3.280 4.072 -0.792 RESID 5 (E): CA 59.670 59.670 59.217 0.453 RESID 5 (E): CB 29.150 29.150 29.377 -0.227 RESID 5 (E): H 7.880 7.880 7.754 0.126 RESID 6 (T): N 116.050 116.050 116.075 -0.025 RESID 6 (T): HA 4.020 4.020 4.076 -0.056 RESID 6 (T): CA 66.580 66.580 66.375 0.205 RESID 6 (T): CB 68.620 68.620 68.596 0.025 RESID 6 (T): H 8.440 8.440 7.605 0.835 RESID 7 (A): N 125.840 125.840 125.293 0.547 RESID 7 (A): HA 4.280 4.280 4.034 0.246 RESID 7 (A): CA 55.600 55.600 55.208 0.392 RESID 7 (A): CB 18.070 18.070 18.240 -0.170 RESID 7 (A): H 8.320 8.320 7.929 0.391 RESID 8 (M): N 115.330 115.330 116.983 -1.653 RESID 8 (M): HA 4.860 4.860 4.138 0.722 RESID 8 (M): CA 56.510 56.510 57.690 -1.180 RESID 8 (M): CB 28.930 28.930 31.172 -2.243 RESID 8 (M): H 8.150 8.150 7.629 0.521 RESID 9 (E): N 120.410 120.410 118.611 1.799 RESID 9 (E): HA 4.160 4.160 4.048 0.112 RESID 9 (E): CA 59.950 59.950 59.735 0.215 RESID 9 (E): CB 28.820 28.820 29.694 -0.874 RESID 9 (E): H 8.760 8.760 7.754 1.006 RESID 10 (T): N 118.820 118.820 113.263 5.557 RESID 10 (T): HA 4.130 4.130 4.347 -0.217 RESID 10 (T): CA 67.180 67.180 65.709 1.471 RESID 10 (T): CB 67.770 67.770 68.815 -1.045 RESID 10 (T): H 8.510 8.510 7.963 0.547 RESID 11 (L): N 121.840 121.840 122.421 -0.581 RESID 11 (L): HA 4.080 4.080 4.336 -0.256 RESID 11 (L): CA 60.250 60.250 58.226 2.024 RESID 11 (L): CB 41.900 41.900 41.134 0.766 RESID 11 (L): H 8.380 8.380 7.517 0.863 RESID 12 (I): N 121.310 121.310 118.083 3.227 RESID 12 (I): HA 3.540 3.540 3.957 -0.417 RESID 12 (I): CA 66.120 66.120 65.324 0.796 RESID 12 (I): CB 38.340 38.340 37.322 1.018 RESID 12 (I): H 8.520 8.520 7.439 1.081 RESID 13 (N): N 120.570 120.570 118.945 1.625 RESID 13 (N): HA 4.370 4.370 4.495 -0.125 RESID 13 (N): CA 56.540 56.540 56.138 0.402 RESID 13 (N): CB 37.910 37.910 38.233 -0.323 RESID 13 (N): H 8.700 8.700 7.570 1.130 RESID 14 (V): N 122.040 122.040 120.132 1.908 RESID 14 (V): HA 3.880 3.880 3.576 0.304 RESID 14 (V): CA 66.510 66.510 66.323 0.187 RESID 14 (V): CB 31.820 31.820 31.660 0.160 RESID 14 (V): H 8.900 8.900 7.466 1.434 RESID 15 (F): N 120.410 120.410 119.908 0.502 RESID 15 (F): HA 3.580 3.580 3.803 -0.223 RESID 15 (F): CA 62.380 62.380 61.526 0.854 RESID 15 (F): CB 39.430 39.430 39.196 0.234 RESID 15 (F): H 7.490 7.490 7.415 0.075 RESID 16 (H): N 118.200 118.200 118.789 -0.589 RESID 16 (H): HA 5.220 5.220 4.436 0.784 RESID 16 (H): CA 55.330 55.330 57.301 -1.971 RESID 16 (H): CB 30.180 30.180 29.593 0.587 RESID 16 (H): H 9.280 9.280 8.270 1.010 RESID 17 (A): N 121.060 121.060 122.012 -0.952 RESID 17 (A): HA 3.830 3.830 3.918 -0.088 RESID 17 (A): CA 54.430 54.430 54.158 0.272 RESID 17 (A): CB 17.530 17.530 18.689 -1.159 RESID 17 (A): H 8.180 8.180 7.316 0.864 RESID 18 (H): N 112.580 112.580 113.539 -0.959 RESID 18 (H): HA 4.380 4.380 4.731 -0.351 RESID 18 (H): CA 56.430 56.430 54.521 1.909 RESID 18 (H): CB 30.950 30.950 31.625 -0.675 RESID 18 (H): H 7.410 7.410 7.542 -0.132 RESID 19 (S): HA 4.100 4.100 4.115 -0.015 RESID 19 (S): CA 60.250 60.250 58.666 1.584 RESID 19 (S): CB 61.700 61.700 64.345 -2.645 RESID 20 (G): N 106.830 106.830 112.539 -5.709 RESID 20 (G): CA 45.150 45.150 45.388 -0.238 RESID 20 (G): H 8.260 8.260 8.236 0.024 RESID 21 (K): N 120.310 120.310 123.688 -3.378 RESID 21 (K): HA 3.970 3.970 4.479 -0.509 RESID 21 (K): CA 58.500 58.500 56.704 1.796 RESID 21 (K): CB 32.700 32.700 33.738 -1.038 RESID 21 (K): H 7.670 7.670 8.452 -0.782 RESID 22 (E): N 117.240 117.240 119.725 -2.485 RESID 22 (E): HA 4.430 4.430 4.258 0.172 RESID 22 (E): CA 55.320 55.320 57.382 -2.062 RESID 22 (E): CB 31.150 31.150 29.999 1.151 RESID 22 (E): H 7.870 7.870 8.601 -0.731 RESID 23 (G): N 107.910 107.910 108.412 -0.502 RESID 23 (G): CA 45.860 45.860 45.039 0.820 RESID 23 (G): H 8.110 8.110 8.425 -0.315 RESID 24 (D): N 122.900 122.900 121.390 1.510 RESID 24 (D): HA 4.550 4.550 4.902 -0.352 RESID 24 (D): CA 53.490 53.490 52.265 1.225 RESID 24 (D): CB 42.360 42.360 41.415 0.945 RESID 24 (D): H 8.180 8.180 7.966 0.214 RESID 25 (K): N 124.810 124.810 125.968 -1.158 RESID 25 (K): HA 4.090 4.090 4.233 -0.143 RESID 25 (K): CA 57.380 57.380 59.070 -1.690 RESID 25 (K): CB 31.950 31.950 32.545 -0.596 RESID 25 (K): H 8.440 8.440 8.847 -0.407 RESID 26 (Y): N 117.200 117.200 116.488 0.712 RESID 26 (Y): HA 5.120 5.120 4.456 0.664 RESID 26 (Y): CA 57.350 57.350 59.910 -2.560 RESID 26 (Y): CB 37.670 37.670 38.113 -0.443 RESID 26 (Y): H 8.490 8.490 8.471 0.019 RESID 27 (K): N 118.320 118.320 117.973 0.347 RESID 27 (K): HA 5.480 5.480 4.862 0.618 RESID 27 (K): CA 53.760 53.760 54.347 -0.587 RESID 27 (K): CB 37.420 37.420 36.353 1.067 RESID 27 (K): H 7.870 7.870 7.958 -0.088 RESID 28 (L): N 121.530 121.530 122.435 -0.905 RESID 28 (L): HA 4.720 4.720 4.978 -0.258 RESID 28 (L): CA 52.720 52.720 53.832 -1.112 RESID 28 (L): CB 46.380 46.380 46.353 0.027 RESID 28 (L): H 8.840 8.840 8.130 0.710 RESID 29 (S): N 120.620 120.620 116.366 4.254 RESID 29 (S): HA 5.040 5.040 4.526 0.514 RESID 29 (S): CA 57.850 57.850 58.665 -0.815 RESID 29 (S): CB 64.240 64.240 63.951 0.289 RESID 29 (S): H 8.940 8.940 8.545 0.395 RESID 30 (K): N 124.390 124.390 122.522 1.868 RESID 30 (K): HA 3.860 3.860 4.086 -0.226 RESID 30 (K): CA 61.460 61.460 59.971 1.489 RESID 30 (K): CB 31.820 31.820 32.732 -0.912 RESID 30 (K): H 8.810 8.810 8.516 0.294 RESID 31 (K): N 120.250 120.250 119.454 0.796 RESID 31 (K): HA 4.170 4.170 3.906 0.264 RESID 31 (K): CA 59.290 59.290 59.529 -0.239 RESID 31 (K): CB 32.470 32.470 31.813 0.657 RESID 31 (K): H 8.740 8.740 7.817 0.923 RESID 32 (E): N 121.570 121.570 119.034 2.536 RESID 32 (E): HA 4.080 4.080 4.094 -0.014 RESID 32 (E): CA 58.280 58.280 58.598 -0.318 RESID 32 (E): CB 29.240 29.240 29.025 0.215 RESID 32 (E): H 7.790 7.790 8.584 -0.794 RESID 33 (L): N 121.720 121.720 121.482 0.238 RESID 33 (L): HA 4.000 4.000 4.056 -0.056 RESID 33 (L): CA 57.190 57.190 57.428 -0.238 RESID 33 (L): CB 40.480 40.480 41.951 -1.471 RESID 33 (L): H 8.890 8.890 8.191 0.699 RESID 34 (K): N 120.420 120.420 119.802 0.618 RESID 34 (K): HA 3.620 3.620 3.833 -0.213 RESID 34 (K): CA 60.840 60.840 60.684 0.156 RESID 34 (K): CB 31.750 31.750 32.041 -0.291 RESID 34 (K): H 8.420 8.420 7.954 0.466 RESID 35 (E): N 117.260 117.260 118.750 -1.490 RESID 35 (E): HA 4.070 4.070 4.008 0.062 RESID 35 (E): CA 59.250 59.250 58.917 0.333 RESID 35 (E): CB 29.050 29.050 29.653 -0.603 RESID 35 (E): H 7.220 7.220 7.518 -0.298 RESID 36 (L): N 122.740 122.740 121.231 1.509 RESID 36 (L): HA 3.730 3.730 3.752 -0.022 RESID 36 (L): CA 59.220 59.220 58.148 1.072 RESID 36 (L): CB 42.200 42.200 41.371 0.829 RESID 36 (L): H 8.330 8.330 7.506 0.824 RESID 37 (L): N 120.360 120.360 115.137 5.223 RESID 37 (L): HA 3.680 3.680 4.226 -0.545 RESID 37 (L): CA 58.270 58.270 57.797 0.473 RESID 37 (L): CB 41.500 41.500 41.228 0.272 RESID 37 (L): H 8.790 8.790 7.555 1.235 RESID 38 (Q): N 113.560 113.560 118.753 -5.193 RESID 38 (Q): HA 3.720 3.720 4.032 -0.311 RESID 38 (Q): CA 58.680 58.680 58.450 0.230 RESID 38 (Q): CB 28.760 28.760 28.340 0.420 RESID 38 (Q): H 8.100 8.100 8.451 -0.351 RESID 39 (T): N 109.810 109.810 115.543 -5.733 RESID 39 (T): HA 4.280 4.280 4.112 0.168 RESID 39 (T): CA 64.510 64.510 65.847 -1.337 RESID 39 (T): CB 69.740 69.740 68.779 0.961 RESID 39 (T): H 7.690 7.690 7.766 -0.076 RESID 40 (E): N 118.480 118.480 121.108 -2.628 RESID 40 (E): HA 4.730 4.730 4.271 0.459 RESID 40 (E): CA 56.690 56.690 58.446 -1.756 RESID 40 (E): CB 30.090 30.090 30.065 0.025 RESID 40 (E): H 9.000 9.000 7.730 1.270 RESID 41 (L): N 120.000 120.000 120.561 -0.561 RESID 41 (L): HA 5.150 5.150 4.532 0.618 RESID 41 (L): CA 53.240 53.240 54.096 -0.856 RESID 41 (L): CB 42.250 42.250 41.648 0.602 RESID 41 (L): H 7.890 7.890 8.335 -0.445 RESID 42 (S): N 112.560 112.560 116.781 -4.221 RESID 42 (S): HA 3.840 3.840 4.307 -0.467 RESID 42 (S): CA 61.610 61.610 62.041 -0.431 RESID 42 (S): CB 62.780 62.780 62.903 -0.123 RESID 42 (S): H 6.890 6.890 7.734 -0.844 RESID 43 (G): N 114.540 114.540 108.726 5.814 RESID 43 (G): CA 46.660 46.660 47.352 -0.692 RESID 43 (G): H 9.310 9.310 8.223 1.087 RESID 44 (F): N 125.000 125.000 118.774 6.226 RESID 44 (F): HA 4.580 4.580 4.488 0.092 RESID 44 (F): CA 57.610 57.610 59.499 -1.889 RESID 44 (F): CB 36.460 36.460 38.969 -2.509 RESID 44 (F): H 8.400 8.400 7.717 0.683 RESID 45 (L): N 116.880 116.880 122.131 -5.251 RESID 45 (L): HA 3.510 3.510 4.033 -0.523 RESID 45 (L): CA 57.240 57.240 57.298 -0.058 RESID 45 (L): CB 41.520 41.520 41.728 -0.208 RESID 45 (L): H 8.550 8.550 8.185 0.365 RESID 46 (D): N 119.260 119.260 119.696 -0.436 RESID 46 (D): HA 4.720 4.720 4.438 0.282 RESID 46 (D): CA 55.130 55.130 56.631 -1.501 RESID 46 (D): CB 41.460 41.460 40.687 0.773 RESID 46 (D): H 7.460 7.460 8.000 -0.540 RESID 47 (A): N 124.850 124.850 122.046 2.804 RESID 47 (A): HA 4.540 4.540 4.384 0.156 RESID 47 (A): CA 50.690 50.690 51.524 -0.834 RESID 47 (A): CB 18.790 18.790 17.398 1.392 RESID 47 (A): H 7.620 7.620 7.517 0.103 RESID 48 (Q): N 116.830 116.830 119.448 -2.618 RESID 48 (Q): HA 3.800 3.800 4.072 -0.272 RESID 48 (Q): CA 57.150 57.150 57.817 -0.667 RESID 48 (Q): CB 29.810 29.810 28.511 1.299 RESID 48 (Q): H 7.740 7.740 8.097 -0.357 RESID 49 (K): N 121.570 121.570 118.461 3.109 RESID 49 (K): HA 4.120 4.120 3.961 0.159 RESID 49 (K): CA 55.830 55.830 58.364 -2.534 RESID 49 (K): CB 31.050 31.050 31.458 -0.408 RESID 49 (K): H 7.790 7.790 8.299 -0.509 RESID 50 (D): N 118.910 118.910 122.529 -3.619 RESID 50 (D): HA 4.690 4.690 4.629 0.061 RESID 50 (D): CA 51.830 51.830 54.484 -2.654 RESID 50 (D): CB 39.950 39.950 40.141 -0.191 RESID 50 (D): H 7.480 7.480 8.237 -0.757 RESID 51 (V): N 122.060 122.060 124.253 -2.193 RESID 51 (V): HA 3.900 3.900 3.717 0.183 RESID 51 (V): CA 64.730 64.730 65.793 -1.062 RESID 51 (V): CB 31.950 31.950 31.302 0.648 RESID 51 (V): H 7.820 7.820 8.893 -1.073 RESID 52 (D): N 120.090 120.090 120.322 -0.232 RESID 52 (D): HA 4.380 4.380 4.320 0.060 RESID 52 (D): CA 57.260 57.260 57.662 -0.402 RESID 52 (D): CB 40.580 40.580 40.016 0.564 RESID 52 (D): H 8.190 8.190 8.568 -0.378 RESID 53 (A): N 122.110 122.110 121.890 0.220 RESID 53 (A): HA 4.040 4.040 4.251 -0.211 RESID 53 (A): CA 54.600 54.600 54.840 -0.240 RESID 53 (A): CB 18.680 18.680 18.825 -0.145 RESID 53 (A): H 7.620 7.620 8.232 -0.612 RESID 54 (V): N 118.070 118.070 119.339 -1.269 RESID 54 (V): HA 3.420 3.420 3.593 -0.173 RESID 54 (V): CA 66.340 66.340 66.827 -0.487 RESID 54 (V): CB 32.010 32.010 31.060 0.950 RESID 54 (V): H 7.380 7.380 7.548 -0.168 RESID 55 (D): N 119.590 119.590 118.092 1.498 RESID 55 (D): HA 4.310 4.310 4.513 -0.203 RESID 55 (D): CA 57.370 57.370 56.623 0.747 RESID 55 (D): CB 40.960 40.960 40.937 0.023 RESID 55 (D): H 8.500 8.500 8.610 -0.110 RESID 56 (K): N 118.010 118.010 120.137 -2.127 RESID 56 (K): HA 3.940 3.940 4.161 -0.221 RESID 56 (K): CA 59.760 59.760 58.974 0.786 RESID 56 (K): CB 32.510 32.510 32.829 -0.319 RESID 56 (K): H 7.970 7.970 7.468 0.502 RESID 57 (V): N 119.390 119.390 121.108 -1.718 RESID 57 (V): HA 3.710 3.710 3.959 -0.249 RESID 57 (V): CA 66.040 66.040 65.613 0.427 RESID 57 (V): CB 32.100 32.100 31.717 0.383 RESID 57 (V): H 7.310 7.310 8.366 -1.056 RESID 58 (M): N 116.040 116.040 116.647 -0.607 RESID 58 (M): HA 4.120 4.120 4.154 -0.034 RESID 58 (M): CA 57.430 57.430 58.257 -0.827 RESID 58 (M): CB 31.260 31.260 31.482 -0.222 RESID 58 (M): H 8.370 8.370 7.601 0.769 RESID 59 (K): N 118.900 118.900 118.542 0.358 RESID 59 (K): HA 4.070 4.070 4.036 0.034 RESID 59 (K): CA 59.130 59.130 58.907 0.223 RESID 59 (K): CB 32.390 32.390 32.026 0.364 RESID 59 (K): H 8.600 8.600 7.684 0.916 RESID 60 (E): N 119.880 119.880 119.498 0.382 RESID 60 (E): HA 4.040 4.040 4.089 -0.049 RESID 60 (E): CA 59.530 59.530 59.215 0.315 RESID 60 (E): CB 28.550 28.550 29.753 -1.203 RESID 60 (E): H 7.430 7.430 7.695 -0.265 RESID 61 (L): N 116.900 116.900 118.359 -1.459 RESID 61 (L): HA 3.940 3.940 4.161 -0.221 RESID 61 (L): CA 57.210 57.210 57.423 -0.213 RESID 61 (L): CB 40.530 40.530 41.376 -0.846 RESID 61 (L): H 7.600 7.600 7.527 0.073 RESID 62 (D): N 115.990 115.990 119.949 -3.959 RESID 62 (D): HA 4.470 4.470 4.358 0.112 RESID 62 (D): CA 56.120 56.120 57.170 -1.050 RESID 62 (D): CB 41.530 41.530 40.993 0.537 RESID 62 (D): H 7.590 7.590 8.089 -0.499 RESID 63 (E): N 118.920 118.920 115.742 3.178 RESID 63 (E): HA 4.110 4.110 4.425 -0.315 RESID 63 (E): CA 58.030 58.030 57.086 0.944 RESID 63 (E): CB 30.000 30.000 29.828 0.172 RESID 63 (E): H 8.120 8.120 7.761 0.359 RESID 64 (N): N 117.750 117.750 118.254 -0.504 RESID 64 (N): HA 5.170 5.170 4.972 0.198 RESID 64 (N): CA 51.870 51.870 53.020 -1.150 RESID 64 (N): CB 38.610 38.610 39.851 -1.241 RESID 64 (N): H 7.730 7.730 7.880 -0.150 RESID 65 (G): N 107.100 107.100 109.377 -2.277 RESID 65 (G): CA 47.880 47.880 47.297 0.583 RESID 65 (G): H 7.750 7.750 8.028 -0.278 RESID 66 (D): N 115.630 115.630 120.357 -4.727 RESID 66 (D): HA 4.830 4.830 4.624 0.206 RESID 66 (D): CA 54.050 54.050 54.553 -0.503 RESID 66 (D): CB 40.560 40.560 41.149 -0.589 RESID 66 (D): H 8.320 8.320 8.397 -0.077 RESID 67 (G): N 109.240 109.240 107.589 1.651 RESID 67 (G): CA 44.790 44.790 45.134 -0.344 RESID 67 (G): H 8.260 8.260 7.638 0.622 RESID 68 (E): N 117.540 117.540 117.341 0.199 RESID 68 (E): HA 5.250 5.250 4.590 0.660 RESID 68 (E): CA 54.970 54.970 55.407 -0.437 RESID 68 (E): CB 33.890 33.890 33.431 0.459 RESID 68 (E): H 8.500 8.500 8.061 0.439 RESID 69 (V): N 115.550 115.550 119.056 -3.506 RESID 69 (V): HA 4.960 4.960 4.602 0.358 RESID 69 (V): CA 59.070 59.070 59.320 -0.250 RESID 69 (V): CB 35.010 35.010 35.657 -0.648 RESID 69 (V): H 9.190 9.190 8.572 0.618 RESID 70 (D): N 121.130 121.130 119.590 1.540 RESID 70 (D): HA 5.560 5.560 5.036 0.524 RESID 70 (D): CA 51.000 51.000 52.976 -1.976 RESID 70 (D): CB 42.670 42.670 42.020 0.650 RESID 70 (D): H 8.320 8.320 8.189 0.131 RESID 71 (F): N 119.290 119.290 120.256 -0.966 RESID 71 (F): HA 3.470 3.470 4.069 -0.599 RESID 71 (F): CA 61.460 61.460 62.358 -0.898 RESID 71 (F): CB 40.230 40.230 39.825 0.405 RESID 71 (F): H 9.480 9.480 8.722 0.758 RESID 72 (Q): N 116.810 116.810 118.657 -1.847 RESID 72 (Q): HA 3.410 3.410 4.009 -0.599 RESID 72 (Q): CA 60.650 60.650 59.572 1.079 RESID 72 (Q): CB 28.730 28.730 28.227 0.503 RESID 72 (Q): H 8.140 8.140 8.731 -0.591 RESID 73 (E): N 119.590 119.590 118.983 0.607 RESID 73 (E): HA 3.960 3.960 4.083 -0.123 RESID 73 (E): CA 59.130 59.130 58.759 0.371 RESID 73 (E): CB 30.190 30.190 29.285 0.905 RESID 73 (E): H 8.260 8.260 8.442 -0.182 RESID 74 (Y): N 122.520 122.520 122.135 0.385 RESID 74 (Y): HA 4.330 4.330 4.079 0.251 RESID 74 (Y): CA 60.120 60.120 61.074 -0.954 RESID 74 (Y): CB 36.710 36.710 38.046 -1.336 RESID 74 (Y): H 8.240 8.240 8.203 0.037 RESID 75 (V): N 120.300 120.300 117.563 2.737 RESID 75 (V): HA 2.650 2.650 3.007 -0.357 RESID 75 (V): CA 66.880 66.880 65.896 0.984 RESID 75 (V): CB 30.430 30.430 31.419 -0.989 RESID 75 (V): H 7.980 7.980 7.679 0.301 RESID 76 (V): N 119.180 119.180 120.217 -1.037 RESID 76 (V): HA 3.330 3.330 3.594 -0.264 RESID 76 (V): CA 66.650 66.650 65.998 0.652 RESID 76 (V): CB 31.590 31.590 30.821 0.769 RESID 76 (V): H 7.560 7.560 8.168 -0.608 RESID 77 (L): N 121.440 121.440 120.255 1.185 RESID 77 (L): HA 4.140 4.140 4.117 0.023 RESID 77 (L): CA 58.180 58.180 57.825 0.355 RESID 77 (L): CB 41.950 41.950 40.929 1.020 RESID 77 (L): H 7.740 7.740 7.332 0.408 RESID 78 (V): N 119.220 119.220 115.932 3.288 RESID 78 (V): HA 3.440 3.440 3.559 -0.119 RESID 78 (V): CA 67.130 67.130 65.230 1.900 RESID 78 (V): CB 31.310 31.310 30.049 1.261 RESID 78 (V): H 8.320 8.320 7.236 1.084 RESID 79 (A): N 124.780 124.780 121.700 3.080 RESID 79 (A): HA 4.010 4.010 4.165 -0.155 RESID 79 (A): CA 55.860 55.860 53.957 1.903 RESID 79 (A): CB 17.960 17.960 18.290 -0.330 RESID 79 (A): H 9.000 9.000 8.233 0.767 RESID 80 (A): N 121.760 121.760 121.372 0.388 RESID 80 (A): HA 3.920 3.920 4.024 -0.104 RESID 80 (A): CA 55.170 55.170 54.498 0.672 RESID 80 (A): CB 17.480 17.480 18.256 -0.776 RESID 80 (A): H 8.240 8.240 7.476 0.764 RESID 81 (L): N 118.310 118.310 117.494 0.816 RESID 81 (L): HA 3.650 3.650 4.073 -0.423 RESID 81 (L): CA 57.310 57.310 57.260 0.050 RESID 81 (L): CB 40.650 40.650 42.043 -1.393 RESID 81 (L): H 7.920 7.920 7.520 0.400 RESID 82 (T): N 116.240 116.240 116.176 0.064 RESID 82 (T): HA 3.710 3.710 4.036 -0.326 RESID 82 (T): CA 68.770 68.770 66.565 2.205 RESID 82 (T): CB 67.420 67.420 68.659 -1.239 RESID 82 (T): H 8.120 8.120 7.732 0.388 RESID 83 (V): N 120.000 120.000 113.203 6.797 RESID 83 (V): HA 3.030 3.030 3.654 -0.624 RESID 83 (V): CA 64.950 64.950 61.832 3.118 RESID 83 (V): CB 30.850 30.850 31.190 -0.340 RESID 83 (V): H 7.780 7.780 7.250 0.530 RESID 87 (N): N 124.810 124.810 117.454 7.356 RESID 87 (N): HA 4.230 4.230 4.252 -0.022 RESID 87 (N): CA 56.030 56.030 53.914 2.116 RESID 87 (N): CB 38.270 38.270 38.334 -0.064 RESID 87 (N): H 9.130 9.130 7.683 1.447 RESID 88 (F): N 120.680 120.680 116.022 4.658 RESID 88 (F): HA 4.090 4.090 4.153 -0.063 RESID 88 (F): CA 60.830 60.830 59.575 1.255 RESID 88 (F): CB 39.310 39.310 39.301 0.009 RESID 88 (F): H 8.650 8.650 7.545 1.105 RESID 89 (F): N 112.580 112.580 114.806 -2.226 RESID 89 (F): HA 3.800 3.800 4.575 -0.775 RESID 89 (F): CA 58.910 58.910 57.904 1.006 RESID 89 (F): CB 38.880 38.880 41.228 -2.348 RESID 89 (F): H 7.410 7.410 7.343 0.067 RESID 90 (W): N 118.690 118.690 119.860 -1.170 RESID 90 (W): HA 4.590 4.590 4.561 0.029 RESID 90 (W): CA 56.300 56.300 56.770 -0.470 RESID 90 (W): CB 31.180 31.180 29.137 2.043 RESID 90 (W): H 7.370 7.370 7.512 -0.142 RESID 91 (E): N 121.380 121.380 119.061 2.319 RESID 91 (E): HA 4.340 4.340 4.400 -0.060 RESID 91 (E): CA 56.470 56.470 56.432 0.038 RESID 91 (E): CB 30.430 30.430 31.018 -0.588 RESID 91 (E): H 7.820 7.820 7.700 0.120 RESID 92 (N): N 120.640 120.640 121.608 -0.968 RESID 92 (N): HA 4.800 4.800 4.664 0.136 RESID 92 (N): CA 53.540 53.540 53.566 -0.026 RESID 92 (N): CB 38.980 38.980 38.452 0.528 RESID 92 (N): H 8.560 8.560 8.495 0.065 N HA C CA CB H RESID 3 (E): -0.436 -0.041 ----- 1.015 -0.527 0.354 RESID 4 (L): 4.716 -0.073 ----- -0.000 0.857 1.395 RESID 5 (E): -1.166 -0.792 ----- 0.453 -0.227 0.126 RESID 6 (T): -0.025 -0.056 ----- 0.205 0.025 0.835 RESID 7 (A): 0.547 0.246 ----- 0.392 -0.170 0.391 RESID 8 (M): -1.653 0.722 ----- -1.180 -2.243 0.521 RESID 9 (E): 1.799 0.112 ----- 0.215 -0.874 1.006 RESID 10 (T): 5.557 -0.217 ----- 1.471 -1.045 0.547 RESID 11 (L): -0.581 -0.256 ----- 2.024 0.766 0.863 RESID 12 (I): 3.227 -0.417 ----- 0.796 1.018 1.081 RESID 13 (N): 1.625 -0.125 ----- 0.402 -0.323 1.130 RESID 14 (V): 1.908 0.304 ----- 0.187 0.160 1.434 RESID 15 (F): 0.502 -0.223 ----- 0.854 0.234 0.075 RESID 16 (H): -0.589 0.784 ----- -1.971 0.587 1.010 RESID 17 (A): -0.952 -0.088 ----- 0.272 -1.159 0.864 RESID 18 (H): -0.959 -0.351 ----- 1.909 -0.675 -0.132 RESID 19 (S): ----- -0.015 ----- 1.584 -2.645 ----- RESID 20 (G): -5.709 ----- ----- -0.238 ----- 0.024 RESID 21 (K): -3.378 -0.509 ----- 1.796 -1.038 -0.782 RESID 22 (E): -2.485 0.172 ----- -2.062 1.151 -0.731 RESID 23 (G): -0.502 ----- ----- 0.820 ----- -0.315 RESID 24 (D): 1.510 -0.352 ----- 1.225 0.945 0.214 RESID 25 (K): -1.158 -0.143 ----- -1.690 -0.596 -0.407 RESID 26 (Y): 0.712 0.664 ----- -2.560 -0.443 0.019 RESID 27 (K): 0.347 0.618 ----- -0.587 1.067 -0.088 RESID 28 (L): -0.905 -0.258 ----- -1.112 0.027 0.710 RESID 29 (S): 4.254 0.514 ----- -0.815 0.289 0.395 RESID 30 (K): 1.868 -0.226 ----- 1.489 -0.912 0.294 RESID 31 (K): 0.796 0.264 ----- -0.239 0.657 0.923 RESID 32 (E): 2.536 -0.014 ----- -0.318 0.215 -0.794 RESID 33 (L): 0.238 -0.056 ----- -0.238 -1.471 0.699 RESID 34 (K): 0.618 -0.213 ----- 0.156 -0.291 0.466 RESID 35 (E): -1.490 0.062 ----- 0.333 -0.603 -0.298 RESID 36 (L): 1.509 -0.022 ----- 1.072 0.829 0.824 RESID 37 (L): 5.223 -0.545 ----- 0.473 0.272 1.235 RESID 38 (Q): -5.193 -0.311 ----- 0.230 0.420 -0.351 RESID 39 (T): -5.733 0.168 ----- -1.337 0.961 -0.076 RESID 40 (E): -2.628 0.459 ----- -1.756 0.025 1.270 RESID 41 (L): -0.561 0.618 ----- -0.856 0.602 -0.445 RESID 42 (S): -4.221 -0.467 ----- -0.431 -0.123 -0.844 RESID 43 (G): 5.814 ----- ----- -0.692 ----- 1.087 RESID 44 (F): 6.226 0.092 ----- -1.889 -2.509 0.683 RESID 45 (L): -5.251 -0.523 ----- -0.058 -0.208 0.365 RESID 46 (D): -0.436 0.282 ----- -1.501 0.773 -0.540 RESID 47 (A): 2.804 0.156 ----- -0.834 1.392 0.103 RESID 48 (Q): -2.618 -0.272 ----- -0.667 1.299 -0.357 RESID 49 (K): 3.109 0.159 ----- -2.534 -0.408 -0.509 RESID 50 (D): -3.619 0.061 ----- -2.654 -0.191 -0.757 RESID 51 (V): -2.193 0.183 ----- -1.062 0.648 -1.073 RESID 52 (D): -0.232 0.060 ----- -0.402 0.564 -0.378 RESID 53 (A): 0.220 -0.211 ----- -0.240 -0.145 -0.612 RESID 54 (V): -1.269 -0.173 ----- -0.487 0.950 -0.168 RESID 55 (D): 1.498 -0.203 ----- 0.747 0.023 -0.110 RESID 56 (K): -2.127 -0.221 ----- 0.786 -0.319 0.502 RESID 57 (V): -1.718 -0.249 ----- 0.427 0.383 -1.056 RESID 58 (M): -0.607 -0.034 ----- -0.827 -0.222 0.769 RESID 59 (K): 0.358 0.034 ----- 0.223 0.364 0.916 RESID 60 (E): 0.382 -0.049 ----- 0.315 -1.203 -0.265 RESID 61 (L): -1.459 -0.221 ----- -0.213 -0.846 0.073 RESID 62 (D): -3.959 0.112 ----- -1.050 0.537 -0.499 RESID 63 (E): 3.178 -0.315 ----- 0.944 0.172 0.359 RESID 64 (N): -0.504 0.198 ----- -1.150 -1.241 -0.150 RESID 65 (G): -2.277 ----- ----- 0.583 ----- -0.278 RESID 66 (D): -4.727 0.206 ----- -0.503 -0.589 -0.077 RESID 67 (G): 1.651 ----- ----- -0.344 ----- 0.622 RESID 68 (E): 0.199 0.660 ----- -0.437 0.459 0.439 RESID 69 (V): -3.506 0.358 ----- -0.250 -0.648 0.618 RESID 70 (D): 1.540 0.524 ----- -1.976 0.650 0.131 RESID 71 (F): -0.966 -0.599 ----- -0.898 0.405 0.758 RESID 72 (Q): -1.847 -0.599 ----- 1.079 0.503 -0.591 RESID 73 (E): 0.607 -0.123 ----- 0.371 0.905 -0.182 RESID 74 (Y): 0.385 0.251 ----- -0.954 -1.336 0.037 RESID 75 (V): 2.737 -0.357 ----- 0.984 -0.989 0.301 RESID 76 (V): -1.037 -0.264 ----- 0.652 0.769 -0.608 RESID 77 (L): 1.185 0.023 ----- 0.355 1.020 0.408 RESID 78 (V): 3.288 -0.119 ----- 1.900 1.261 1.084 RESID 79 (A): 3.080 -0.155 ----- 1.903 -0.330 0.767 RESID 80 (A): 0.388 -0.104 ----- 0.672 -0.776 0.764 RESID 81 (L): 0.816 -0.423 ----- 0.050 -1.393 0.400 RESID 82 (T): 0.064 -0.326 ----- 2.205 -1.239 0.388 RESID 83 (V): 6.797 -0.624 ----- 3.118 -0.340 0.530 RESID 87 (N): 7.356 -0.022 ----- 2.116 -0.064 1.447 RESID 88 (F): 4.658 -0.063 ----- 1.255 0.009 1.105 RESID 89 (F): -2.226 -0.775 ----- 1.006 -2.348 0.067 RESID 90 (W): -1.170 0.029 ----- -0.470 2.043 -0.142 RESID 91 (E): 2.319 -0.060 ----- 0.038 -0.588 0.120 RESID 92 (N): -0.968 0.136 ----- -0.026 0.528 0.065 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 87 Average Difference: -0.229 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 93 Average Difference: 0.017 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 88 Average Difference: -0.024 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 83 Average Difference: 0.077 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 87 Average Difference: -0.246 +/- 0.633 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 114.960 3.760 RESID 2 (S): HA 4.690 4.690 4.583 0.107 RESID 2 (S): CA 57.270 57.270 57.493 -0.223 RESID 2 (S): CB 65.140 65.140 65.191 -0.051 RESID 2 (S): H 9.270 9.270 8.411 0.859 RESID 3 (E): N 122.920 122.920 123.693 -0.773 RESID 3 (E): HA 4.120 4.120 4.151 -0.031 RESID 3 (E): CA 60.490 60.490 59.315 1.175 RESID 3 (E): CB 28.970 28.970 29.595 -0.625 RESID 3 (E): H 9.260 9.260 8.925 0.335 RESID 4 (L): N 121.140 121.140 116.306 4.834 RESID 4 (L): HA 4.040 4.040 4.123 -0.083 RESID 4 (L): CA 58.060 58.060 58.029 0.031 RESID 4 (L): CB 42.190 42.190 41.270 0.920 RESID 4 (L): H 8.920 8.920 7.558 1.362 RESID 5 (E): N 118.710 118.710 120.083 -1.373 RESID 5 (E): HA 3.280 3.280 4.051 -0.771 RESID 5 (E): CA 59.670 59.670 59.268 0.402 RESID 5 (E): CB 29.150 29.150 29.371 -0.221 RESID 5 (E): H 7.880 7.880 7.585 0.295 RESID 6 (T): N 116.050 116.050 115.584 0.466 RESID 6 (T): HA 4.020 4.020 4.017 0.003 RESID 6 (T): CA 66.580 66.580 65.808 0.772 RESID 6 (T): CB 68.620 68.620 68.407 0.213 RESID 6 (T): H 8.440 8.440 7.556 0.884 RESID 7 (A): N 125.840 125.840 125.155 0.685 RESID 7 (A): HA 4.280 4.280 4.051 0.229 RESID 7 (A): CA 55.600 55.600 55.032 0.568 RESID 7 (A): CB 18.070 18.070 18.219 -0.149 RESID 7 (A): H 8.320 8.320 7.734 0.586 RESID 8 (M): N 115.330 115.330 117.370 -2.040 RESID 8 (M): HA 4.860 4.860 4.165 0.695 RESID 8 (M): CA 56.510 56.510 57.471 -0.961 RESID 8 (M): CB 28.930 28.930 30.731 -1.801 RESID 8 (M): H 8.150 8.150 7.691 0.459 RESID 9 (E): N 120.410 120.410 118.946 1.464 RESID 9 (E): HA 4.160 4.160 4.063 0.097 RESID 9 (E): CA 59.950 59.950 59.650 0.300 RESID 9 (E): CB 28.820 28.820 29.579 -0.759 RESID 9 (E): H 8.760 8.760 7.734 1.026 RESID 10 (T): N 118.820 118.820 111.434 7.386 RESID 10 (T): HA 4.130 4.130 4.402 -0.272 RESID 10 (T): CA 67.180 67.180 65.052 2.128 RESID 10 (T): CB 67.770 67.770 69.125 -1.355 RESID 10 (T): H 8.510 8.510 8.100 0.410 RESID 11 (L): N 121.840 121.840 122.728 -0.888 RESID 11 (L): HA 4.080 4.080 4.302 -0.222 RESID 11 (L): CA 60.250 60.250 58.207 2.043 RESID 11 (L): CB 41.900 41.900 41.088 0.812 RESID 11 (L): H 8.380 8.380 7.625 0.755 RESID 12 (I): N 121.310 121.310 118.186 3.124 RESID 12 (I): HA 3.540 3.540 3.893 -0.353 RESID 12 (I): CA 66.120 66.120 65.498 0.622 RESID 12 (I): CB 38.340 38.340 37.184 1.156 RESID 12 (I): H 8.520 8.520 7.801 0.719 RESID 13 (N): N 120.570 120.570 118.977 1.593 RESID 13 (N): HA 4.370 4.370 4.482 -0.113 RESID 13 (N): CA 56.540 56.540 56.029 0.511 RESID 13 (N): CB 37.910 37.910 38.384 -0.474 RESID 13 (N): H 8.700 8.700 7.496 1.204 RESID 14 (V): N 122.040 122.040 119.624 2.416 RESID 14 (V): HA 3.880 3.880 3.759 0.121 RESID 14 (V): CA 66.510 66.510 65.378 1.132 RESID 14 (V): CB 31.820 31.820 30.996 0.824 RESID 14 (V): H 8.900 8.900 7.611 1.289 RESID 15 (F): N 120.410 120.410 120.015 0.395 RESID 15 (F): HA 3.580 3.580 3.872 -0.292 RESID 15 (F): CA 62.380 62.380 61.128 1.252 RESID 15 (F): CB 39.430 39.430 39.044 0.386 RESID 15 (F): H 7.490 7.490 7.575 -0.085 RESID 16 (H): N 118.200 118.200 117.722 0.478 RESID 16 (H): HA 5.220 5.220 4.093 1.127 RESID 16 (H): CA 55.330 55.330 58.471 -3.141 RESID 16 (H): CB 30.180 30.180 30.345 -0.165 RESID 16 (H): H 9.280 9.280 8.397 0.883 RESID 17 (A): N 121.060 121.060 121.946 -0.886 RESID 17 (A): HA 3.830 3.830 3.925 -0.095 RESID 17 (A): CA 54.430 54.430 54.001 0.429 RESID 17 (A): CB 17.530 17.530 18.608 -1.078 RESID 17 (A): H 8.180 8.180 7.410 0.770 RESID 18 (H): N 112.580 112.580 115.041 -2.461 RESID 18 (H): HA 4.380 4.380 4.572 -0.192 RESID 18 (H): CA 56.430 56.430 55.894 0.536 RESID 18 (H): CB 30.950 30.950 30.688 0.262 RESID 18 (H): H 7.410 7.410 7.573 -0.163 RESID 19 (S): HA 4.100 4.100 3.811 0.289 RESID 19 (S): CA 60.250 60.250 59.039 1.211 RESID 19 (S): CB 61.700 61.700 62.471 -0.771 RESID 20 (G): N 106.830 106.830 113.367 -6.537 RESID 20 (G): CA 45.150 45.150 45.314 -0.164 RESID 20 (G): H 8.260 8.260 8.193 0.067 RESID 21 (K): N 120.310 120.310 122.774 -2.464 RESID 21 (K): HA 3.970 3.970 4.329 -0.359 RESID 21 (K): CA 58.500 58.500 56.830 1.670 RESID 21 (K): CB 32.700 32.700 32.422 0.278 RESID 21 (K): H 7.670 7.670 8.186 -0.516 RESID 22 (E): N 117.240 117.240 121.129 -3.889 RESID 22 (E): HA 4.430 4.430 4.211 0.219 RESID 22 (E): CA 55.320 55.320 57.932 -2.612 RESID 22 (E): CB 31.150 31.150 30.024 1.126 RESID 22 (E): H 7.870 7.870 8.523 -0.653 RESID 23 (G): N 107.910 107.910 106.202 1.708 RESID 23 (G): CA 45.860 45.860 44.755 1.105 RESID 23 (G): H 8.110 8.110 8.571 -0.461 RESID 24 (D): N 122.900 122.900 121.837 1.063 RESID 24 (D): HA 4.550 4.550 5.049 -0.499 RESID 24 (D): CA 53.490 53.490 53.380 0.110 RESID 24 (D): CB 42.360 42.360 42.526 -0.166 RESID 24 (D): H 8.180 8.180 8.212 -0.032 RESID 25 (K): N 124.810 124.810 122.070 2.740 RESID 25 (K): HA 4.090 4.090 4.113 -0.023 RESID 25 (K): CA 57.380 57.380 58.284 -0.904 RESID 25 (K): CB 31.950 31.950 32.256 -0.306 RESID 25 (K): H 8.440 8.440 8.630 -0.190 RESID 26 (Y): N 117.200 117.200 117.439 -0.239 RESID 26 (Y): HA 5.120 5.120 4.425 0.695 RESID 26 (Y): CA 57.350 57.350 60.082 -2.732 RESID 26 (Y): CB 37.670 37.670 38.145 -0.475 RESID 26 (Y): H 8.490 8.490 8.280 0.210 RESID 27 (K): N 118.320 118.320 116.368 1.952 RESID 27 (K): HA 5.480 5.480 4.914 0.566 RESID 27 (K): CA 53.760 53.760 54.036 -0.276 RESID 27 (K): CB 37.420 37.420 36.142 1.278 RESID 27 (K): H 7.870 7.870 7.282 0.588 RESID 28 (L): N 121.530 121.530 122.656 -1.126 RESID 28 (L): HA 4.720 4.720 4.718 0.002 RESID 28 (L): CA 52.720 52.720 54.163 -1.442 RESID 28 (L): CB 46.380 46.380 45.853 0.527 RESID 28 (L): H 8.840 8.840 8.110 0.730 RESID 29 (S): N 120.620 120.620 117.971 2.649 RESID 29 (S): HA 5.040 5.040 4.638 0.402 RESID 29 (S): CA 57.850 57.850 58.541 -0.691 RESID 29 (S): CB 64.240 64.240 63.811 0.429 RESID 29 (S): H 8.940 8.940 8.618 0.322 RESID 30 (K): N 124.390 124.390 123.111 1.279 RESID 30 (K): HA 3.860 3.860 4.123 -0.263 RESID 30 (K): CA 61.460 61.460 59.823 1.637 RESID 30 (K): CB 31.820 31.820 32.562 -0.742 RESID 30 (K): H 8.810 8.810 8.581 0.229 RESID 31 (K): N 120.250 120.250 119.656 0.594 RESID 31 (K): HA 4.170 4.170 3.921 0.249 RESID 31 (K): CA 59.290 59.290 59.523 -0.233 RESID 31 (K): CB 32.470 32.470 31.709 0.761 RESID 31 (K): H 8.740 8.740 7.617 1.123 RESID 32 (E): N 121.570 121.570 119.278 2.292 RESID 32 (E): HA 4.080 4.080 4.071 0.009 RESID 32 (E): CA 58.280 58.280 58.699 -0.419 RESID 32 (E): CB 29.240 29.240 28.888 0.352 RESID 32 (E): H 7.790 7.790 8.588 -0.798 RESID 33 (L): N 121.720 121.720 121.741 -0.021 RESID 33 (L): HA 4.000 4.000 4.018 -0.018 RESID 33 (L): CA 57.190 57.190 58.018 -0.828 RESID 33 (L): CB 40.480 40.480 41.927 -1.447 RESID 33 (L): H 8.890 8.890 8.196 0.694 RESID 34 (K): N 120.420 120.420 119.567 0.853 RESID 34 (K): HA 3.620 3.620 3.798 -0.178 RESID 34 (K): CA 60.840 60.840 60.538 0.303 RESID 34 (K): CB 31.750 31.750 31.898 -0.147 RESID 34 (K): H 8.420 8.420 8.221 0.199 RESID 35 (E): N 117.260 117.260 118.523 -1.263 RESID 35 (E): HA 4.070 4.070 4.022 0.048 RESID 35 (E): CA 59.250 59.250 58.846 0.404 RESID 35 (E): CB 29.050 29.050 29.752 -0.702 RESID 35 (E): H 7.220 7.220 7.688 -0.468 RESID 36 (L): N 122.740 122.740 120.055 2.685 RESID 36 (L): HA 3.730 3.730 3.974 -0.244 RESID 36 (L): CA 59.220 59.220 57.660 1.560 RESID 36 (L): CB 42.200 42.200 41.650 0.550 RESID 36 (L): H 8.330 8.330 7.634 0.696 RESID 37 (L): N 120.360 120.360 114.972 5.388 RESID 37 (L): HA 3.680 3.680 4.329 -0.649 RESID 37 (L): CA 58.270 58.270 57.688 0.582 RESID 37 (L): CB 41.500 41.500 41.734 -0.234 RESID 37 (L): H 8.790 8.790 8.191 0.599 RESID 38 (Q): N 113.560 113.560 115.361 -1.801 RESID 38 (Q): HA 3.720 3.720 4.125 -0.405 RESID 38 (Q): CA 58.680 58.680 58.027 0.653 RESID 38 (Q): CB 28.760 28.760 29.333 -0.573 RESID 38 (Q): H 8.100 8.100 8.483 -0.383 RESID 39 (T): N 109.810 109.810 113.647 -3.837 RESID 39 (T): HA 4.280 4.280 4.426 -0.146 RESID 39 (T): CA 64.510 64.510 64.220 0.290 RESID 39 (T): CB 69.740 69.740 69.213 0.527 RESID 39 (T): H 7.690 7.690 7.459 0.231 RESID 40 (E): N 118.480 118.480 122.306 -3.826 RESID 40 (E): HA 4.730 4.730 4.190 0.540 RESID 40 (E): CA 56.690 56.690 58.960 -2.270 RESID 40 (E): CB 30.090 30.090 29.326 0.764 RESID 40 (E): H 9.000 9.000 8.147 0.853 RESID 41 (L): N 120.000 120.000 119.529 0.471 RESID 41 (L): HA 5.150 5.150 4.783 0.367 RESID 41 (L): CA 53.240 53.240 53.504 -0.264 RESID 41 (L): CB 42.250 42.250 41.806 0.444 RESID 41 (L): H 7.890 7.890 7.509 0.381 RESID 42 (S): N 112.560 112.560 117.077 -4.517 RESID 42 (S): HA 3.840 3.840 4.419 -0.579 RESID 42 (S): CA 61.610 61.610 60.992 0.618 RESID 42 (S): CB 62.780 62.780 62.706 0.074 RESID 42 (S): H 6.890 6.890 8.096 -1.206 RESID 43 (G): N 114.540 114.540 109.577 4.963 RESID 43 (G): CA 46.660 46.660 47.170 -0.510 RESID 43 (G): H 9.310 9.310 8.459 0.851 RESID 44 (F): N 125.000 125.000 119.524 5.476 RESID 44 (F): HA 4.580 4.580 4.478 0.102 RESID 44 (F): CA 57.610 57.610 59.392 -1.782 RESID 44 (F): CB 36.460 36.460 38.884 -2.424 RESID 44 (F): H 8.400 8.400 7.570 0.830 RESID 45 (L): N 116.880 116.880 121.086 -4.206 RESID 45 (L): HA 3.510 3.510 3.947 -0.437 RESID 45 (L): CA 57.240 57.240 57.370 -0.130 RESID 45 (L): CB 41.520 41.520 41.775 -0.255 RESID 45 (L): H 8.550 8.550 7.679 0.871 RESID 46 (D): N 119.260 119.260 119.925 -0.665 RESID 46 (D): HA 4.720 4.720 4.421 0.298 RESID 46 (D): CA 55.130 55.130 57.244 -2.114 RESID 46 (D): CB 41.460 41.460 41.056 0.404 RESID 46 (D): H 7.460 7.460 7.899 -0.439 RESID 47 (A): N 124.850 124.850 122.681 2.169 RESID 47 (A): HA 4.540 4.540 4.347 0.193 RESID 47 (A): CA 50.690 50.690 51.511 -0.821 RESID 47 (A): CB 18.790 18.790 17.403 1.387 RESID 47 (A): H 7.620 7.620 7.688 -0.068 RESID 48 (Q): N 116.830 116.830 117.897 -1.067 RESID 48 (Q): HA 3.800 3.800 4.236 -0.436 RESID 48 (Q): CA 57.150 57.150 56.483 0.666 RESID 48 (Q): CB 29.810 29.810 29.316 0.494 RESID 48 (Q): H 7.740 7.740 8.065 -0.325 RESID 49 (K): N 121.570 121.570 122.221 -0.651 RESID 49 (K): HA 4.120 4.120 4.524 -0.404 RESID 49 (K): CA 55.830 55.830 57.092 -1.262 RESID 49 (K): CB 31.050 31.050 34.638 -3.588 RESID 49 (K): H 7.790 7.790 8.422 -0.632 RESID 50 (D): N 118.910 118.910 123.750 -4.840 RESID 50 (D): HA 4.690 4.690 4.710 -0.020 RESID 50 (D): CA 51.830 51.830 53.768 -1.938 RESID 50 (D): CB 39.950 39.950 39.470 0.480 RESID 50 (D): H 7.480 7.480 8.161 -0.681 RESID 51 (V): N 122.060 122.060 122.004 0.056 RESID 51 (V): HA 3.900 3.900 3.617 0.283 RESID 51 (V): CA 64.730 64.730 65.501 -0.771 RESID 51 (V): CB 31.950 31.950 31.364 0.586 RESID 51 (V): H 7.820 7.820 8.698 -0.878 RESID 52 (D): N 120.090 120.090 120.406 -0.316 RESID 52 (D): HA 4.380 4.380 4.343 0.037 RESID 52 (D): CA 57.260 57.260 57.690 -0.430 RESID 52 (D): CB 40.580 40.580 40.061 0.519 RESID 52 (D): H 8.190 8.190 8.358 -0.168 RESID 53 (A): N 122.110 122.110 122.262 -0.152 RESID 53 (A): HA 4.040 4.040 4.255 -0.215 RESID 53 (A): CA 54.600 54.600 54.968 -0.368 RESID 53 (A): CB 18.680 18.680 18.777 -0.097 RESID 53 (A): H 7.620 7.620 8.569 -0.949 RESID 54 (V): N 118.070 118.070 119.190 -1.120 RESID 54 (V): HA 3.420 3.420 3.543 -0.123 RESID 54 (V): CA 66.340 66.340 66.948 -0.608 RESID 54 (V): CB 32.010 32.010 30.997 1.014 RESID 54 (V): H 7.380 7.380 7.650 -0.270 RESID 55 (D): N 119.590 119.590 118.527 1.063 RESID 55 (D): HA 4.310 4.310 4.351 -0.041 RESID 55 (D): CA 57.370 57.370 57.394 -0.024 RESID 55 (D): CB 40.960 40.960 40.926 0.034 RESID 55 (D): H 8.500 8.500 8.314 0.186 RESID 56 (K): N 118.010 118.010 120.147 -2.137 RESID 56 (K): HA 3.940 3.940 4.019 -0.079 RESID 56 (K): CA 59.760 59.760 59.373 0.387 RESID 56 (K): CB 32.510 32.510 32.617 -0.108 RESID 56 (K): H 7.970 7.970 7.454 0.516 RESID 57 (V): N 119.390 119.390 120.184 -0.794 RESID 57 (V): HA 3.710 3.710 3.608 0.102 RESID 57 (V): CA 66.040 66.040 66.074 -0.034 RESID 57 (V): CB 32.100 32.100 31.888 0.212 RESID 57 (V): H 7.310 7.310 8.308 -0.998 RESID 58 (M): N 116.040 116.040 116.395 -0.355 RESID 58 (M): HA 4.120 4.120 4.118 0.002 RESID 58 (M): CA 57.430 57.430 57.593 -0.163 RESID 58 (M): CB 31.260 31.260 31.331 -0.071 RESID 58 (M): H 8.370 8.370 7.906 0.464 RESID 59 (K): N 118.900 118.900 118.977 -0.077 RESID 59 (K): HA 4.070 4.070 4.074 -0.004 RESID 59 (K): CA 59.130 59.130 58.988 0.142 RESID 59 (K): CB 32.390 32.390 32.205 0.185 RESID 59 (K): H 8.600 8.600 7.810 0.790 RESID 60 (E): N 119.880 119.880 119.942 -0.062 RESID 60 (E): HA 4.040 4.040 4.044 -0.004 RESID 60 (E): CA 59.530 59.530 59.412 0.118 RESID 60 (E): CB 28.550 28.550 29.684 -1.134 RESID 60 (E): H 7.430 7.430 7.813 -0.383 RESID 61 (L): N 116.900 116.900 118.404 -1.504 RESID 61 (L): HA 3.940 3.940 3.985 -0.045 RESID 61 (L): CA 57.210 57.210 57.837 -0.626 RESID 61 (L): CB 40.530 40.530 41.519 -0.989 RESID 61 (L): H 7.600 7.600 7.485 0.115 RESID 62 (D): N 115.990 115.990 118.378 -2.388 RESID 62 (D): HA 4.470 4.470 4.323 0.147 RESID 62 (D): CA 56.120 56.120 57.240 -1.120 RESID 62 (D): CB 41.530 41.530 40.908 0.622 RESID 62 (D): H 7.590 7.590 7.764 -0.174 RESID 63 (E): N 118.920 118.920 117.411 1.509 RESID 63 (E): HA 4.110 4.110 4.269 -0.159 RESID 63 (E): CA 58.030 58.030 58.251 -0.221 RESID 63 (E): CB 30.000 30.000 29.740 0.260 RESID 63 (E): H 8.120 8.120 7.742 0.378 RESID 64 (N): N 117.750 117.750 118.223 -0.473 RESID 64 (N): HA 5.170 5.170 4.932 0.238 RESID 64 (N): CA 51.870 51.870 52.846 -0.976 RESID 64 (N): CB 38.610 38.610 38.381 0.229 RESID 64 (N): H 7.730 7.730 7.803 -0.073 RESID 65 (G): N 107.100 107.100 109.557 -2.457 RESID 65 (G): CA 47.880 47.880 46.994 0.886 RESID 65 (G): H 7.750 7.750 7.717 0.033 RESID 66 (D): N 115.630 115.630 120.794 -5.164 RESID 66 (D): HA 4.830 4.830 4.814 0.016 RESID 66 (D): CA 54.050 54.050 53.714 0.336 RESID 66 (D): CB 40.560 40.560 40.188 0.372 RESID 66 (D): H 8.320 8.320 8.075 0.245 RESID 67 (G): N 109.240 109.240 108.854 0.386 RESID 67 (G): CA 44.790 44.790 44.716 0.074 RESID 67 (G): H 8.260 8.260 7.936 0.324 RESID 68 (E): N 117.540 117.540 117.446 0.094 RESID 68 (E): HA 5.250 5.250 4.961 0.289 RESID 68 (E): CA 54.970 54.970 55.602 -0.631 RESID 68 (E): CB 33.890 33.890 34.143 -0.253 RESID 68 (E): H 8.500 8.500 8.255 0.245 RESID 69 (V): N 115.550 115.550 118.125 -2.575 RESID 69 (V): HA 4.960 4.960 4.612 0.348 RESID 69 (V): CA 59.070 59.070 59.563 -0.493 RESID 69 (V): CB 35.010 35.010 35.159 -0.149 RESID 69 (V): H 9.190 9.190 8.722 0.468 RESID 70 (D): N 121.130 121.130 119.404 1.726 RESID 70 (D): HA 5.560 5.560 4.861 0.699 RESID 70 (D): CA 51.000 51.000 52.805 -1.805 RESID 70 (D): CB 42.670 42.670 42.011 0.659 RESID 70 (D): H 8.320 8.320 8.056 0.264 RESID 71 (F): N 119.290 119.290 120.881 -1.591 RESID 71 (F): HA 3.470 3.470 3.894 -0.424 RESID 71 (F): CA 61.460 61.460 62.578 -1.118 RESID 71 (F): CB 40.230 40.230 40.020 0.210 RESID 71 (F): H 9.480 9.480 8.742 0.738 RESID 72 (Q): N 116.810 116.810 118.316 -1.506 RESID 72 (Q): HA 3.410 3.410 3.846 -0.436 RESID 72 (Q): CA 60.650 60.650 59.733 0.917 RESID 72 (Q): CB 28.730 28.730 28.155 0.575 RESID 72 (Q): H 8.140 8.140 9.005 -0.865 RESID 73 (E): N 119.590 119.590 118.046 1.544 RESID 73 (E): HA 3.960 3.960 3.971 -0.011 RESID 73 (E): CA 59.130 59.130 58.697 0.433 RESID 73 (E): CB 30.190 30.190 29.371 0.819 RESID 73 (E): H 8.260 8.260 7.959 0.301 RESID 74 (Y): N 122.520 122.520 122.326 0.194 RESID 74 (Y): HA 4.330 4.330 4.012 0.318 RESID 74 (Y): CA 60.120 60.120 60.992 -0.872 RESID 74 (Y): CB 36.710 36.710 38.107 -1.397 RESID 74 (Y): H 8.240 8.240 8.357 -0.117 RESID 75 (V): N 120.300 120.300 117.697 2.603 RESID 75 (V): HA 2.650 2.650 3.124 -0.474 RESID 75 (V): CA 66.880 66.880 66.169 0.711 RESID 75 (V): CB 30.430 30.430 30.583 -0.153 RESID 75 (V): H 7.980 7.980 8.178 -0.198 RESID 76 (V): N 119.180 119.180 119.208 -0.028 RESID 76 (V): HA 3.330 3.330 3.648 -0.318 RESID 76 (V): CA 66.650 66.650 65.922 0.728 RESID 76 (V): CB 31.590 31.590 30.820 0.770 RESID 76 (V): H 7.560 7.560 8.291 -0.731 RESID 77 (L): N 121.440 121.440 120.122 1.318 RESID 77 (L): HA 4.140 4.140 4.104 0.036 RESID 77 (L): CA 58.180 58.180 57.409 0.771 RESID 77 (L): CB 41.950 41.950 41.283 0.666 RESID 77 (L): H 7.740 7.740 7.234 0.506 RESID 78 (V): N 119.220 119.220 114.742 4.478 RESID 78 (V): HA 3.440 3.440 3.454 -0.014 RESID 78 (V): CA 67.130 67.130 65.880 1.250 RESID 78 (V): CB 31.310 31.310 30.992 0.318 RESID 78 (V): H 8.320 8.320 7.233 1.087 RESID 79 (A): N 124.780 124.780 121.438 3.342 RESID 79 (A): HA 4.010 4.010 4.125 -0.115 RESID 79 (A): CA 55.860 55.860 53.776 2.084 RESID 79 (A): CB 17.960 17.960 18.523 -0.563 RESID 79 (A): H 9.000 9.000 8.096 0.904 RESID 80 (A): N 121.760 121.760 121.430 0.330 RESID 80 (A): HA 3.920 3.920 3.953 -0.033 RESID 80 (A): CA 55.170 55.170 54.591 0.579 RESID 80 (A): CB 17.480 17.480 18.187 -0.707 RESID 80 (A): H 8.240 8.240 7.453 0.787 RESID 81 (L): N 118.310 118.310 117.321 0.989 RESID 81 (L): HA 3.650 3.650 4.087 -0.437 RESID 81 (L): CA 57.310 57.310 57.409 -0.099 RESID 81 (L): CB 40.650 40.650 41.916 -1.266 RESID 81 (L): H 7.920 7.920 7.421 0.499 RESID 82 (T): N 116.240 116.240 115.761 0.479 RESID 82 (T): HA 3.710 3.710 3.946 -0.236 RESID 82 (T): CA 68.770 68.770 66.360 2.410 RESID 82 (T): CB 67.420 67.420 68.644 -1.224 RESID 82 (T): H 8.120 8.120 7.667 0.453 RESID 83 (V): N 120.000 120.000 112.597 7.403 RESID 83 (V): HA 3.030 3.030 3.656 -0.626 RESID 83 (V): CA 64.950 64.950 61.759 3.191 RESID 83 (V): CB 30.850 30.850 31.355 -0.505 RESID 83 (V): H 7.780 7.780 7.317 0.463 RESID 87 (N): N 124.810 124.810 117.550 7.260 RESID 87 (N): HA 4.230 4.230 4.248 -0.018 RESID 87 (N): CA 56.030 56.030 54.255 1.775 RESID 87 (N): CB 38.270 38.270 38.357 -0.087 RESID 87 (N): H 9.130 9.130 7.650 1.480 RESID 88 (F): N 120.680 120.680 116.335 4.345 RESID 88 (F): HA 4.090 4.090 4.071 0.019 RESID 88 (F): CA 60.830 60.830 59.397 1.433 RESID 88 (F): CB 39.310 39.310 38.898 0.412 RESID 88 (F): H 8.650 8.650 7.355 1.295 RESID 89 (F): N 112.580 112.580 114.182 -1.602 RESID 89 (F): HA 3.800 3.800 4.764 -0.964 RESID 89 (F): CA 58.910 58.910 56.938 1.972 RESID 89 (F): CB 38.880 38.880 40.381 -1.501 RESID 89 (F): H 7.410 7.410 7.177 0.233 RESID 90 (W): N 118.690 118.690 122.420 -3.730 RESID 90 (W): HA 4.590 4.590 4.689 -0.099 RESID 90 (W): CA 56.300 56.300 56.511 -0.211 RESID 90 (W): CB 31.180 31.180 27.578 3.602 RESID 90 (W): H 7.370 7.370 8.288 -0.918 RESID 91 (E): N 121.380 121.380 120.075 1.305 RESID 91 (E): HA 4.340 4.340 4.398 -0.058 RESID 91 (E): CA 56.470 56.470 56.635 -0.165 RESID 91 (E): CB 30.430 30.430 30.737 -0.307 RESID 91 (E): H 7.820 7.820 8.261 -0.441 RESID 92 (N): N 120.640 120.640 124.015 -3.375 RESID 92 (N): HA 4.800 4.800 4.670 0.130 RESID 92 (N): CA 53.540 53.540 53.928 -0.388 RESID 92 (N): CB 38.980 38.980 38.085 0.895 RESID 92 (N): H 8.560 8.560 8.725 -0.165 N HA C CA CB H RESID 3 (E): -0.773 -0.031 ----- 1.175 -0.625 0.335 RESID 4 (L): 4.834 -0.083 ----- 0.031 0.920 1.362 RESID 5 (E): -1.373 -0.771 ----- 0.402 -0.221 0.295 RESID 6 (T): 0.466 0.003 ----- 0.772 0.213 0.884 RESID 7 (A): 0.685 0.229 ----- 0.568 -0.149 0.586 RESID 8 (M): -2.040 0.695 ----- -0.961 -1.801 0.459 RESID 9 (E): 1.464 0.097 ----- 0.300 -0.759 1.026 RESID 10 (T): 7.386 -0.272 ----- 2.128 -1.355 0.410 RESID 11 (L): -0.888 -0.222 ----- 2.043 0.812 0.755 RESID 12 (I): 3.124 -0.353 ----- 0.622 1.156 0.719 RESID 13 (N): 1.593 -0.113 ----- 0.511 -0.474 1.204 RESID 14 (V): 2.416 0.121 ----- 1.132 0.824 1.289 RESID 15 (F): 0.395 -0.292 ----- 1.252 0.386 -0.085 RESID 16 (H): 0.478 1.127 ----- -3.141 -0.165 0.883 RESID 17 (A): -0.886 -0.095 ----- 0.429 -1.078 0.770 RESID 18 (H): -2.461 -0.192 ----- 0.536 0.262 -0.163 RESID 19 (S): ----- 0.289 ----- 1.211 -0.771 ----- RESID 20 (G): -6.537 ----- ----- -0.164 ----- 0.067 RESID 21 (K): -2.464 -0.359 ----- 1.670 0.278 -0.516 RESID 22 (E): -3.889 0.219 ----- -2.612 1.126 -0.653 RESID 23 (G): 1.708 ----- ----- 1.105 ----- -0.461 RESID 24 (D): 1.063 -0.499 ----- 0.110 -0.166 -0.032 RESID 25 (K): 2.740 -0.023 ----- -0.904 -0.306 -0.190 RESID 26 (Y): -0.239 0.695 ----- -2.732 -0.475 0.210 RESID 27 (K): 1.952 0.566 ----- -0.276 1.278 0.588 RESID 28 (L): -1.126 0.002 ----- -1.442 0.527 0.730 RESID 29 (S): 2.649 0.402 ----- -0.691 0.429 0.322 RESID 30 (K): 1.279 -0.263 ----- 1.637 -0.742 0.229 RESID 31 (K): 0.594 0.249 ----- -0.233 0.761 1.123 RESID 32 (E): 2.292 0.009 ----- -0.419 0.352 -0.798 RESID 33 (L): -0.021 -0.018 ----- -0.828 -1.447 0.694 RESID 34 (K): 0.853 -0.178 ----- 0.303 -0.147 0.199 RESID 35 (E): -1.263 0.048 ----- 0.404 -0.702 -0.468 RESID 36 (L): 2.685 -0.244 ----- 1.560 0.550 0.696 RESID 37 (L): 5.388 -0.649 ----- 0.582 -0.234 0.599 RESID 38 (Q): -1.801 -0.405 ----- 0.653 -0.573 -0.383 RESID 39 (T): -3.837 -0.146 ----- 0.290 0.527 0.231 RESID 40 (E): -3.826 0.540 ----- -2.270 0.764 0.853 RESID 41 (L): 0.471 0.367 ----- -0.264 0.444 0.381 RESID 42 (S): -4.517 -0.579 ----- 0.618 0.074 -1.206 RESID 43 (G): 4.963 ----- ----- -0.510 ----- 0.851 RESID 44 (F): 5.476 0.102 ----- -1.782 -2.424 0.830 RESID 45 (L): -4.206 -0.437 ----- -0.130 -0.255 0.871 RESID 46 (D): -0.665 0.298 ----- -2.114 0.404 -0.439 RESID 47 (A): 2.169 0.193 ----- -0.821 1.387 -0.068 RESID 48 (Q): -1.067 -0.436 ----- 0.666 0.494 -0.325 RESID 49 (K): -0.651 -0.404 ----- -1.262 -3.588 -0.632 RESID 50 (D): -4.840 -0.020 ----- -1.938 0.480 -0.681 RESID 51 (V): 0.056 0.283 ----- -0.771 0.586 -0.878 RESID 52 (D): -0.316 0.037 ----- -0.430 0.519 -0.168 RESID 53 (A): -0.152 -0.215 ----- -0.368 -0.097 -0.949 RESID 54 (V): -1.120 -0.123 ----- -0.608 1.014 -0.270 RESID 55 (D): 1.063 -0.041 ----- -0.024 0.034 0.186 RESID 56 (K): -2.137 -0.079 ----- 0.387 -0.108 0.516 RESID 57 (V): -0.794 0.102 ----- -0.034 0.212 -0.998 RESID 58 (M): -0.355 0.002 ----- -0.163 -0.071 0.464 RESID 59 (K): -0.077 -0.004 ----- 0.142 0.185 0.790 RESID 60 (E): -0.062 -0.004 ----- 0.118 -1.134 -0.383 RESID 61 (L): -1.504 -0.045 ----- -0.626 -0.989 0.115 RESID 62 (D): -2.388 0.147 ----- -1.120 0.622 -0.174 RESID 63 (E): 1.509 -0.159 ----- -0.221 0.260 0.378 RESID 64 (N): -0.473 0.238 ----- -0.976 0.229 -0.073 RESID 65 (G): -2.457 ----- ----- 0.886 ----- 0.033 RESID 66 (D): -5.164 0.016 ----- 0.336 0.372 0.245 RESID 67 (G): 0.386 ----- ----- 0.074 ----- 0.324 RESID 68 (E): 0.094 0.289 ----- -0.631 -0.253 0.245 RESID 69 (V): -2.575 0.348 ----- -0.493 -0.149 0.468 RESID 70 (D): 1.726 0.699 ----- -1.805 0.659 0.264 RESID 71 (F): -1.591 -0.424 ----- -1.118 0.210 0.738 RESID 72 (Q): -1.506 -0.436 ----- 0.917 0.575 -0.865 RESID 73 (E): 1.544 -0.011 ----- 0.433 0.819 0.301 RESID 74 (Y): 0.194 0.318 ----- -0.872 -1.397 -0.117 RESID 75 (V): 2.603 -0.474 ----- 0.711 -0.153 -0.198 RESID 76 (V): -0.028 -0.318 ----- 0.728 0.770 -0.731 RESID 77 (L): 1.318 0.036 ----- 0.771 0.666 0.506 RESID 78 (V): 4.478 -0.014 ----- 1.250 0.318 1.087 RESID 79 (A): 3.342 -0.115 ----- 2.084 -0.563 0.904 RESID 80 (A): 0.330 -0.033 ----- 0.579 -0.707 0.787 RESID 81 (L): 0.989 -0.437 ----- -0.099 -1.266 0.499 RESID 82 (T): 0.479 -0.236 ----- 2.410 -1.224 0.453 RESID 83 (V): 7.403 -0.626 ----- 3.191 -0.505 0.463 RESID 87 (N): 7.260 -0.018 ----- 1.775 -0.087 1.480 RESID 88 (F): 4.345 0.019 ----- 1.433 0.412 1.295 RESID 89 (F): -1.602 -0.964 ----- 1.972 -1.501 0.233 RESID 90 (W): -3.730 -0.099 ----- -0.211 3.602 -0.918 RESID 91 (E): 1.305 -0.058 ----- -0.165 -0.307 -0.441 RESID 92 (N): -3.375 0.130 ----- -0.388 0.895 -0.165 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 87 Average Difference: -0.259 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 93 Average Difference: 0.017 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 88 Average Difference: -0.069 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 83 Average Difference: 0.019 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 87 Average Difference: -0.226 +/- 0.621 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 118.083 0.637 RESID 2 (S): HA 4.690 4.690 4.386 0.304 RESID 2 (S): CA 57.270 57.270 58.014 -0.744 RESID 2 (S): CB 65.140 65.140 64.984 0.156 RESID 2 (S): H 9.270 9.270 8.780 0.490 RESID 3 (E): N 122.920 122.920 121.258 1.662 RESID 3 (E): HA 4.120 4.120 4.060 0.060 RESID 3 (E): CA 60.490 60.490 59.412 1.078 RESID 3 (E): CB 28.970 28.970 29.571 -0.601 RESID 3 (E): H 9.260 9.260 8.962 0.298 RESID 4 (L): N 121.140 121.140 115.356 5.784 RESID 4 (L): HA 4.040 4.040 4.198 -0.158 RESID 4 (L): CA 58.060 58.060 57.429 0.631 RESID 4 (L): CB 42.190 42.190 40.988 1.202 RESID 4 (L): H 8.920 8.920 7.888 1.032 RESID 5 (E): N 118.710 118.710 120.439 -1.729 RESID 5 (E): HA 3.280 3.280 3.933 -0.653 RESID 5 (E): CA 59.670 59.670 59.578 0.092 RESID 5 (E): CB 29.150 29.150 29.586 -0.436 RESID 5 (E): H 7.880 7.880 7.678 0.202 RESID 6 (T): N 116.050 116.050 116.129 -0.079 RESID 6 (T): HA 4.020 4.020 4.022 -0.002 RESID 6 (T): CA 66.580 66.580 65.871 0.709 RESID 6 (T): CB 68.620 68.620 68.787 -0.167 RESID 6 (T): H 8.440 8.440 7.671 0.769 RESID 7 (A): N 125.840 125.840 125.006 0.834 RESID 7 (A): HA 4.280 4.280 3.994 0.286 RESID 7 (A): CA 55.600 55.600 55.114 0.486 RESID 7 (A): CB 18.070 18.070 18.278 -0.208 RESID 7 (A): H 8.320 8.320 7.552 0.768 RESID 8 (M): N 115.330 115.330 117.476 -2.146 RESID 8 (M): HA 4.860 4.860 4.178 0.682 RESID 8 (M): CA 56.510 56.510 56.926 -0.416 RESID 8 (M): CB 28.930 28.930 30.530 -1.600 RESID 8 (M): H 8.150 8.150 7.872 0.279 RESID 9 (E): N 120.410 120.410 118.980 1.430 RESID 9 (E): HA 4.160 4.160 3.993 0.167 RESID 9 (E): CA 59.950 59.950 59.427 0.523 RESID 9 (E): CB 28.820 28.820 29.653 -0.833 RESID 9 (E): H 8.760 8.760 7.779 0.981 RESID 10 (T): N 118.820 118.820 112.655 6.165 RESID 10 (T): HA 4.130 4.130 4.407 -0.277 RESID 10 (T): CA 67.180 67.180 65.252 1.928 RESID 10 (T): CB 67.770 67.770 69.135 -1.365 RESID 10 (T): H 8.510 8.510 8.048 0.462 RESID 11 (L): N 121.840 121.840 122.882 -1.042 RESID 11 (L): HA 4.080 4.080 4.314 -0.234 RESID 11 (L): CA 60.250 60.250 58.172 2.078 RESID 11 (L): CB 41.900 41.900 41.169 0.731 RESID 11 (L): H 8.380 8.380 7.516 0.864 RESID 12 (I): N 121.310 121.310 118.414 2.896 RESID 12 (I): HA 3.540 3.540 3.746 -0.206 RESID 12 (I): CA 66.120 66.120 65.549 0.571 RESID 12 (I): CB 38.340 38.340 37.145 1.195 RESID 12 (I): H 8.520 8.520 7.894 0.626 RESID 13 (N): N 120.570 120.570 118.186 2.384 RESID 13 (N): HA 4.370 4.370 4.415 -0.045 RESID 13 (N): CA 56.540 56.540 56.049 0.491 RESID 13 (N): CB 37.910 37.910 38.408 -0.499 RESID 13 (N): H 8.700 8.700 7.680 1.020 RESID 14 (V): N 122.040 122.040 119.361 2.679 RESID 14 (V): HA 3.880 3.880 3.754 0.126 RESID 14 (V): CA 66.510 66.510 65.948 0.562 RESID 14 (V): CB 31.820 31.820 31.146 0.674 RESID 14 (V): H 8.900 8.900 7.477 1.423 RESID 15 (F): N 120.410 120.410 119.568 0.842 RESID 15 (F): HA 3.580 3.580 3.889 -0.309 RESID 15 (F): CA 62.380 62.380 61.419 0.961 RESID 15 (F): CB 39.430 39.430 39.138 0.292 RESID 15 (F): H 7.490 7.490 7.341 0.149 RESID 16 (H): N 118.200 118.200 117.359 0.841 RESID 16 (H): HA 5.220 5.220 4.476 0.744 RESID 16 (H): CA 55.330 55.330 58.147 -2.817 RESID 16 (H): CB 30.180 30.180 30.494 -0.314 RESID 16 (H): H 9.280 9.280 7.884 1.396 RESID 17 (A): N 121.060 121.060 123.937 -2.877 RESID 17 (A): HA 3.830 3.830 4.118 -0.288 RESID 17 (A): CA 54.430 54.430 54.649 -0.219 RESID 17 (A): CB 17.530 17.530 18.605 -1.075 RESID 17 (A): H 8.180 8.180 8.335 -0.155 RESID 18 (H): N 112.580 112.580 116.061 -3.481 RESID 18 (H): HA 4.380 4.380 4.702 -0.322 RESID 18 (H): CA 56.430 56.430 54.620 1.810 RESID 18 (H): CB 30.950 30.950 29.400 1.550 RESID 18 (H): H 7.410 7.410 7.809 -0.399 RESID 19 (S): HA 4.100 4.100 4.110 -0.010 RESID 19 (S): CA 60.250 60.250 59.040 1.210 RESID 19 (S): CB 61.700 61.700 63.503 -1.803 RESID 20 (G): N 106.830 106.830 113.222 -6.392 RESID 20 (G): CA 45.150 45.150 45.309 -0.159 RESID 20 (G): H 8.260 8.260 8.654 -0.394 RESID 21 (K): N 120.310 120.310 122.596 -2.286 RESID 21 (K): HA 3.970 3.970 4.152 -0.182 RESID 21 (K): CA 58.500 58.500 56.665 1.835 RESID 21 (K): CB 32.700 32.700 31.551 1.149 RESID 21 (K): H 7.670 7.670 8.008 -0.338 RESID 22 (E): N 117.240 117.240 126.131 -8.891 RESID 22 (E): HA 4.430 4.430 4.064 0.366 RESID 22 (E): CA 55.320 55.320 58.922 -3.602 RESID 22 (E): CB 31.150 31.150 29.521 1.629 RESID 22 (E): H 7.870 7.870 8.385 -0.515 RESID 23 (G): N 107.910 107.910 109.368 -1.458 RESID 23 (G): CA 45.860 45.860 47.066 -1.206 RESID 23 (G): H 8.110 8.110 8.612 -0.502 RESID 24 (D): N 122.900 122.900 120.374 2.526 RESID 24 (D): HA 4.550 4.550 4.915 -0.365 RESID 24 (D): CA 53.490 53.490 53.335 0.155 RESID 24 (D): CB 42.360 42.360 41.497 0.863 RESID 24 (D): H 8.180 8.180 8.275 -0.095 RESID 25 (K): N 124.810 124.810 123.203 1.607 RESID 25 (K): HA 4.090 4.090 4.178 -0.088 RESID 25 (K): CA 57.380 57.380 58.652 -1.272 RESID 25 (K): CB 31.950 31.950 32.651 -0.701 RESID 25 (K): H 8.440 8.440 8.733 -0.293 RESID 26 (Y): N 117.200 117.200 115.110 2.090 RESID 26 (Y): HA 5.120 5.120 4.420 0.700 RESID 26 (Y): CA 57.350 57.350 59.605 -2.255 RESID 26 (Y): CB 37.670 37.670 38.258 -0.588 RESID 26 (Y): H 8.490 8.490 8.406 0.084 RESID 27 (K): N 118.320 118.320 115.987 2.333 RESID 27 (K): HA 5.480 5.480 4.843 0.637 RESID 27 (K): CA 53.760 53.760 53.977 -0.217 RESID 27 (K): CB 37.420 37.420 35.665 1.755 RESID 27 (K): H 7.870 7.870 7.831 0.039 RESID 28 (L): N 121.530 121.530 120.058 1.472 RESID 28 (L): HA 4.720 4.720 4.789 -0.069 RESID 28 (L): CA 52.720 52.720 53.694 -0.974 RESID 28 (L): CB 46.380 46.380 46.241 0.139 RESID 28 (L): H 8.840 8.840 8.303 0.536 RESID 29 (S): N 120.620 120.620 115.544 5.076 RESID 29 (S): HA 5.040 5.040 4.587 0.453 RESID 29 (S): CA 57.850 57.850 58.612 -0.762 RESID 29 (S): CB 64.240 64.240 63.710 0.530 RESID 29 (S): H 8.940 8.940 8.442 0.498 RESID 30 (K): N 124.390 124.390 122.598 1.792 RESID 30 (K): HA 3.860 3.860 4.098 -0.238 RESID 30 (K): CA 61.460 61.460 60.152 1.308 RESID 30 (K): CB 31.820 31.820 32.740 -0.920 RESID 30 (K): H 8.810 8.810 8.754 0.056 RESID 31 (K): N 120.250 120.250 119.365 0.885 RESID 31 (K): HA 4.170 4.170 3.915 0.255 RESID 31 (K): CA 59.290 59.290 59.557 -0.267 RESID 31 (K): CB 32.470 32.470 31.719 0.751 RESID 31 (K): H 8.740 8.740 7.580 1.160 RESID 32 (E): N 121.570 121.570 119.326 2.244 RESID 32 (E): HA 4.080 4.080 4.119 -0.039 RESID 32 (E): CA 58.280 58.280 58.559 -0.279 RESID 32 (E): CB 29.240 29.240 29.146 0.094 RESID 32 (E): H 7.790 7.790 8.578 -0.788 RESID 33 (L): N 121.720 121.720 121.317 0.403 RESID 33 (L): HA 4.000 4.000 4.068 -0.068 RESID 33 (L): CA 57.190 57.190 57.229 -0.039 RESID 33 (L): CB 40.480 40.480 42.137 -1.657 RESID 33 (L): H 8.890 8.890 7.849 1.041 RESID 34 (K): N 120.420 120.420 119.388 1.032 RESID 34 (K): HA 3.620 3.620 3.801 -0.181 RESID 34 (K): CA 60.840 60.840 60.458 0.382 RESID 34 (K): CB 31.750 31.750 32.035 -0.285 RESID 34 (K): H 8.420 8.420 8.460 -0.040 RESID 35 (E): N 117.260 117.260 118.075 -0.815 RESID 35 (E): HA 4.070 4.070 4.083 -0.013 RESID 35 (E): CA 59.250 59.250 58.710 0.540 RESID 35 (E): CB 29.050 29.050 29.811 -0.761 RESID 35 (E): H 7.220 7.220 7.569 -0.349 RESID 36 (L): N 122.740 122.740 121.231 1.509 RESID 36 (L): HA 3.730 3.730 3.843 -0.113 RESID 36 (L): CA 59.220 59.220 58.011 1.209 RESID 36 (L): CB 42.200 42.200 41.296 0.904 RESID 36 (L): H 8.330 8.330 7.399 0.931 RESID 37 (L): N 120.360 120.360 114.659 5.701 RESID 37 (L): HA 3.680 3.680 4.216 -0.536 RESID 37 (L): CA 58.270 58.270 57.785 0.485 RESID 37 (L): CB 41.500 41.500 41.269 0.231 RESID 37 (L): H 8.790 8.790 7.730 1.060 RESID 38 (Q): N 113.560 113.560 117.427 -3.867 RESID 38 (Q): HA 3.720 3.720 4.098 -0.378 RESID 38 (Q): CA 58.680 58.680 58.169 0.511 RESID 38 (Q): CB 28.760 28.760 28.688 0.072 RESID 38 (Q): H 8.100 8.100 7.804 0.296 RESID 39 (T): N 109.810 109.810 115.756 -5.946 RESID 39 (T): HA 4.280 4.280 4.218 0.062 RESID 39 (T): CA 64.510 64.510 65.413 -0.903 RESID 39 (T): CB 69.740 69.740 69.039 0.701 RESID 39 (T): H 7.690 7.690 7.807 -0.117 RESID 40 (E): N 118.480 118.480 121.111 -2.631 RESID 40 (E): HA 4.730 4.730 4.260 0.470 RESID 40 (E): CA 56.690 56.690 58.487 -1.797 RESID 40 (E): CB 30.090 30.090 29.680 0.410 RESID 40 (E): H 9.000 9.000 7.767 1.233 RESID 41 (L): N 120.000 120.000 120.514 -0.514 RESID 41 (L): HA 5.150 5.150 4.628 0.522 RESID 41 (L): CA 53.240 53.240 54.011 -0.771 RESID 41 (L): CB 42.250 42.250 41.458 0.792 RESID 41 (L): H 7.890 7.890 7.729 0.161 RESID 42 (S): N 112.560 112.560 116.503 -3.943 RESID 42 (S): HA 3.840 3.840 4.375 -0.535 RESID 42 (S): CA 61.610 61.610 60.826 0.784 RESID 42 (S): CB 62.780 62.780 62.962 -0.183 RESID 42 (S): H 6.890 6.890 7.605 -0.715 RESID 43 (G): N 114.540 114.540 109.665 4.875 RESID 43 (G): CA 46.660 46.660 47.199 -0.539 RESID 43 (G): H 9.310 9.310 7.941 1.369 RESID 44 (F): N 125.000 125.000 118.921 6.079 RESID 44 (F): HA 4.580 4.580 4.455 0.125 RESID 44 (F): CA 57.610 57.610 59.717 -2.107 RESID 44 (F): CB 36.460 36.460 38.873 -2.413 RESID 44 (F): H 8.400 8.400 7.524 0.876 RESID 45 (L): N 116.880 116.880 120.479 -3.599 RESID 45 (L): HA 3.510 3.510 4.034 -0.524 RESID 45 (L): CA 57.240 57.240 57.179 0.061 RESID 45 (L): CB 41.520 41.520 41.973 -0.453 RESID 45 (L): H 8.550 8.550 7.816 0.734 RESID 46 (D): N 119.260 119.260 120.513 -1.253 RESID 46 (D): HA 4.720 4.720 4.433 0.287 RESID 46 (D): CA 55.130 55.130 57.123 -1.993 RESID 46 (D): CB 41.460 41.460 40.922 0.538 RESID 46 (D): H 7.460 7.460 7.943 -0.483 RESID 47 (A): N 124.850 124.850 122.042 2.808 RESID 47 (A): HA 4.540 4.540 4.314 0.226 RESID 47 (A): CA 50.690 50.690 51.807 -1.117 RESID 47 (A): CB 18.790 18.790 17.176 1.614 RESID 47 (A): H 7.620 7.620 7.805 -0.185 RESID 48 (Q): N 116.830 116.830 118.460 -1.630 RESID 48 (Q): HA 3.800 3.800 4.228 -0.428 RESID 48 (Q): CA 57.150 57.150 56.562 0.588 RESID 48 (Q): CB 29.810 29.810 27.831 1.979 RESID 48 (Q): H 7.740 7.740 7.918 -0.178 RESID 49 (K): N 121.570 121.570 125.211 -3.641 RESID 49 (K): HA 4.120 4.120 4.524 -0.404 RESID 49 (K): CA 55.830 55.830 57.209 -1.379 RESID 49 (K): CB 31.050 31.050 33.671 -2.621 RESID 49 (K): H 7.790 7.790 8.675 -0.885 RESID 50 (D): N 118.910 118.910 122.559 -3.649 RESID 50 (D): HA 4.690 4.690 4.697 -0.007 RESID 50 (D): CA 51.830 51.830 53.659 -1.829 RESID 50 (D): CB 39.950 39.950 39.290 0.660 RESID 50 (D): H 7.480 7.480 8.086 -0.606 RESID 51 (V): N 122.060 122.060 122.083 -0.023 RESID 51 (V): HA 3.900 3.900 3.592 0.308 RESID 51 (V): CA 64.730 64.730 65.647 -0.917 RESID 51 (V): CB 31.950 31.950 31.407 0.543 RESID 51 (V): H 7.820 7.820 8.698 -0.878 RESID 52 (D): N 120.090 120.090 120.194 -0.104 RESID 52 (D): HA 4.380 4.380 4.308 0.072 RESID 52 (D): CA 57.260 57.260 57.525 -0.265 RESID 52 (D): CB 40.580 40.580 39.970 0.610 RESID 52 (D): H 8.190 8.190 8.428 -0.238 RESID 53 (A): N 122.110 122.110 121.657 0.453 RESID 53 (A): HA 4.040 4.040 4.289 -0.249 RESID 53 (A): CA 54.600 54.600 54.828 -0.228 RESID 53 (A): CB 18.680 18.680 18.923 -0.243 RESID 53 (A): H 7.620 7.620 8.732 -1.112 RESID 54 (V): N 118.070 118.070 117.866 0.204 RESID 54 (V): HA 3.420 3.420 3.721 -0.301 RESID 54 (V): CA 66.340 66.340 65.927 0.413 RESID 54 (V): CB 32.010 32.010 31.961 0.049 RESID 54 (V): H 7.380 7.380 7.403 -0.023 RESID 55 (D): N 119.590 119.590 120.092 -0.502 RESID 55 (D): HA 4.310 4.310 4.554 -0.244 RESID 55 (D): CA 57.370 57.370 56.892 0.478 RESID 55 (D): CB 40.960 40.960 41.126 -0.166 RESID 55 (D): H 8.500 8.500 8.686 -0.186 RESID 56 (K): N 118.010 118.010 119.092 -1.082 RESID 56 (K): HA 3.940 3.940 4.121 -0.181 RESID 56 (K): CA 59.760 59.760 59.034 0.726 RESID 56 (K): CB 32.510 32.510 32.363 0.147 RESID 56 (K): H 7.970 7.970 7.571 0.399 RESID 57 (V): N 119.390 119.390 120.728 -1.338 RESID 57 (V): HA 3.710 3.710 3.669 0.041 RESID 57 (V): CA 66.040 66.040 65.705 0.335 RESID 57 (V): CB 32.100 32.100 32.192 -0.092 RESID 57 (V): H 7.310 7.310 7.529 -0.219 RESID 58 (M): N 116.040 116.040 116.464 -0.424 RESID 58 (M): HA 4.120 4.120 4.129 -0.009 RESID 58 (M): CA 57.430 57.430 57.629 -0.199 RESID 58 (M): CB 31.260 31.260 31.501 -0.241 RESID 58 (M): H 8.370 8.370 7.550 0.820 RESID 59 (K): N 118.900 118.900 118.497 0.403 RESID 59 (K): HA 4.070 4.070 4.121 -0.051 RESID 59 (K): CA 59.130 59.130 58.410 0.720 RESID 59 (K): CB 32.390 32.390 32.109 0.280 RESID 59 (K): H 8.600 8.600 7.611 0.989 RESID 60 (E): N 119.880 119.880 120.218 -0.338 RESID 60 (E): HA 4.040 4.040 4.100 -0.060 RESID 60 (E): CA 59.530 59.530 59.112 0.418 RESID 60 (E): CB 28.550 28.550 29.497 -0.947 RESID 60 (E): H 7.430 7.430 7.714 -0.284 RESID 61 (L): N 116.900 116.900 118.060 -1.160 RESID 61 (L): HA 3.940 3.940 4.078 -0.138 RESID 61 (L): CA 57.210 57.210 57.768 -0.558 RESID 61 (L): CB 40.530 40.530 41.102 -0.572 RESID 61 (L): H 7.600 7.600 7.538 0.062 RESID 62 (D): N 115.990 115.990 120.533 -4.543 RESID 62 (D): HA 4.470 4.470 4.357 0.113 RESID 62 (D): CA 56.120 56.120 57.273 -1.153 RESID 62 (D): CB 41.530 41.530 40.664 0.866 RESID 62 (D): H 7.590 7.590 7.836 -0.246 RESID 63 (E): N 118.920 118.920 115.912 3.008 RESID 63 (E): HA 4.110 4.110 4.326 -0.216 RESID 63 (E): CA 58.030 58.030 57.699 0.331 RESID 63 (E): CB 30.000 30.000 29.547 0.453 RESID 63 (E): H 8.120 8.120 7.844 0.276 RESID 64 (N): N 117.750 117.750 117.615 0.135 RESID 64 (N): HA 5.170 5.170 4.979 0.191 RESID 64 (N): CA 51.870 51.870 52.986 -1.116 RESID 64 (N): CB 38.610 38.610 39.934 -1.324 RESID 64 (N): H 7.730 7.730 8.017 -0.287 RESID 65 (G): N 107.100 107.100 110.136 -3.036 RESID 65 (G): CA 47.880 47.880 47.351 0.529 RESID 65 (G): H 7.750 7.750 7.626 0.124 RESID 66 (D): N 115.630 115.630 119.453 -3.823 RESID 66 (D): HA 4.830 4.830 4.679 0.151 RESID 66 (D): CA 54.050 54.050 54.520 -0.470 RESID 66 (D): CB 40.560 40.560 40.740 -0.180 RESID 66 (D): H 8.320 8.320 8.361 -0.041 RESID 67 (G): N 109.240 109.240 108.134 1.106 RESID 67 (G): CA 44.790 44.790 44.965 -0.174 RESID 67 (G): H 8.260 8.260 7.816 0.444 RESID 68 (E): N 117.540 117.540 118.351 -0.811 RESID 68 (E): HA 5.250 5.250 4.684 0.566 RESID 68 (E): CA 54.970 54.970 55.431 -0.461 RESID 68 (E): CB 33.890 33.890 33.332 0.558 RESID 68 (E): H 8.500 8.500 8.272 0.228 RESID 69 (V): N 115.550 115.550 119.479 -3.929 RESID 69 (V): HA 4.960 4.960 4.778 0.182 RESID 69 (V): CA 59.070 59.070 59.722 -0.652 RESID 69 (V): CB 35.010 35.010 35.431 -0.421 RESID 69 (V): H 9.190 9.190 8.983 0.207 RESID 70 (D): N 121.130 121.130 120.447 0.683 RESID 70 (D): HA 5.560 5.560 4.972 0.588 RESID 70 (D): CA 51.000 51.000 52.977 -1.977 RESID 70 (D): CB 42.670 42.670 41.932 0.738 RESID 70 (D): H 8.320 8.320 8.281 0.039 RESID 71 (F): N 119.290 119.290 120.191 -0.901 RESID 71 (F): HA 3.470 3.470 4.293 -0.823 RESID 71 (F): CA 61.460 61.460 62.265 -0.805 RESID 71 (F): CB 40.230 40.230 40.094 0.135 RESID 71 (F): H 9.480 9.480 8.614 0.866 RESID 72 (Q): N 116.810 116.810 118.706 -1.896 RESID 72 (Q): HA 3.410 3.410 3.934 -0.524 RESID 72 (Q): CA 60.650 60.650 59.764 0.886 RESID 72 (Q): CB 28.730 28.730 28.133 0.597 RESID 72 (Q): H 8.140 8.140 8.663 -0.523 RESID 73 (E): N 119.590 119.590 119.195 0.395 RESID 73 (E): HA 3.960 3.960 4.053 -0.093 RESID 73 (E): CA 59.130 59.130 58.673 0.457 RESID 73 (E): CB 30.190 30.190 29.352 0.838 RESID 73 (E): H 8.260 8.260 8.503 -0.243 RESID 74 (Y): N 122.520 122.520 121.660 0.860 RESID 74 (Y): HA 4.330 4.330 4.119 0.211 RESID 74 (Y): CA 60.120 60.120 61.011 -0.891 RESID 74 (Y): CB 36.710 36.710 38.342 -1.632 RESID 74 (Y): H 8.240 8.240 8.178 0.062 RESID 75 (V): N 120.300 120.300 117.642 2.658 RESID 75 (V): HA 2.650 2.650 3.163 -0.513 RESID 75 (V): CA 66.880 66.880 66.265 0.615 RESID 75 (V): CB 30.430 30.430 30.707 -0.277 RESID 75 (V): H 7.980 7.980 8.094 -0.114 RESID 76 (V): N 119.180 119.180 119.312 -0.132 RESID 76 (V): HA 3.330 3.330 3.646 -0.316 RESID 76 (V): CA 66.650 66.650 66.330 0.320 RESID 76 (V): CB 31.590 31.590 31.082 0.508 RESID 76 (V): H 7.560 7.560 8.308 -0.748 RESID 77 (L): N 121.440 121.440 119.266 2.174 RESID 77 (L): HA 4.140 4.140 4.026 0.114 RESID 77 (L): CA 58.180 58.180 57.258 0.922 RESID 77 (L): CB 41.950 41.950 41.034 0.916 RESID 77 (L): H 7.740 7.740 7.111 0.629 RESID 78 (V): N 119.220 119.220 116.188 3.032 RESID 78 (V): HA 3.440 3.440 3.442 -0.002 RESID 78 (V): CA 67.130 67.130 64.992 2.138 RESID 78 (V): CB 31.310 31.310 30.195 1.115 RESID 78 (V): H 8.320 8.320 7.107 1.213 RESID 79 (A): N 124.780 124.780 120.924 3.856 RESID 79 (A): HA 4.010 4.010 4.058 -0.048 RESID 79 (A): CA 55.860 55.860 53.954 1.906 RESID 79 (A): CB 17.960 17.960 18.237 -0.277 RESID 79 (A): H 9.000 9.000 7.975 1.025 RESID 80 (A): N 121.760 121.760 121.387 0.373 RESID 80 (A): HA 3.920 3.920 4.002 -0.082 RESID 80 (A): CA 55.170 55.170 54.468 0.702 RESID 80 (A): CB 17.480 17.480 18.289 -0.809 RESID 80 (A): H 8.240 8.240 7.414 0.826 RESID 81 (L): N 118.310 118.310 117.751 0.559 RESID 81 (L): HA 3.650 3.650 4.087 -0.437 RESID 81 (L): CA 57.310 57.310 57.240 0.070 RESID 81 (L): CB 40.650 40.650 42.033 -1.383 RESID 81 (L): H 7.920 7.920 7.485 0.435 RESID 82 (T): N 116.240 116.240 116.084 0.156 RESID 82 (T): HA 3.710 3.710 3.977 -0.267 RESID 82 (T): CA 68.770 68.770 66.745 2.025 RESID 82 (T): CB 67.420 67.420 68.630 -1.210 RESID 82 (T): H 8.120 8.120 7.507 0.613 RESID 83 (V): N 120.000 120.000 112.229 7.771 RESID 83 (V): HA 3.030 3.030 3.600 -0.570 RESID 83 (V): CA 64.950 64.950 61.395 3.555 RESID 83 (V): CB 30.850 30.850 31.355 -0.505 RESID 83 (V): H 7.780 7.780 7.196 0.584 RESID 87 (N): N 124.810 124.810 117.469 7.341 RESID 87 (N): HA 4.230 4.230 4.244 -0.014 RESID 87 (N): CA 56.030 56.030 53.845 2.185 RESID 87 (N): CB 38.270 38.270 38.208 0.062 RESID 87 (N): H 9.130 9.130 7.616 1.514 RESID 88 (F): N 120.680 120.680 117.694 2.986 RESID 88 (F): HA 4.090 4.090 4.131 -0.041 RESID 88 (F): CA 60.830 60.830 59.441 1.389 RESID 88 (F): CB 39.310 39.310 39.221 0.089 RESID 88 (F): H 8.650 8.650 7.576 1.074 RESID 89 (F): N 112.580 112.580 114.916 -2.336 RESID 89 (F): HA 3.800 3.800 4.640 -0.840 RESID 89 (F): CA 58.910 58.910 57.783 1.127 RESID 89 (F): CB 38.880 38.880 40.985 -2.105 RESID 89 (F): H 7.410 7.410 7.597 -0.187 RESID 90 (W): N 118.690 118.690 122.450 -3.760 RESID 90 (W): HA 4.590 4.590 4.680 -0.090 RESID 90 (W): CA 56.300 56.300 56.441 -0.141 RESID 90 (W): CB 31.180 31.180 27.555 3.626 RESID 90 (W): H 7.370 7.370 8.238 -0.868 RESID 91 (E): N 121.380 121.380 120.074 1.306 RESID 91 (E): HA 4.340 4.340 4.383 -0.043 RESID 91 (E): CA 56.470 56.470 56.685 -0.215 RESID 91 (E): CB 30.430 30.430 30.444 -0.014 RESID 91 (E): H 7.820 7.820 8.219 -0.399 RESID 92 (N): N 120.640 120.640 123.287 -2.647 RESID 92 (N): HA 4.800 4.800 4.743 0.057 RESID 92 (N): CA 53.540 53.540 53.580 -0.040 RESID 92 (N): CB 38.980 38.980 38.227 0.753 RESID 92 (N): H 8.560 8.560 8.625 -0.065 N HA C CA CB H RESID 3 (E): 1.662 0.060 ----- 1.078 -0.601 0.298 RESID 4 (L): 5.784 -0.158 ----- 0.631 1.202 1.032 RESID 5 (E): -1.729 -0.653 ----- 0.092 -0.436 0.202 RESID 6 (T): -0.079 -0.002 ----- 0.709 -0.167 0.769 RESID 7 (A): 0.834 0.286 ----- 0.486 -0.208 0.768 RESID 8 (M): -2.146 0.682 ----- -0.416 -1.600 0.279 RESID 9 (E): 1.430 0.167 ----- 0.523 -0.833 0.981 RESID 10 (T): 6.165 -0.277 ----- 1.928 -1.365 0.462 RESID 11 (L): -1.042 -0.234 ----- 2.078 0.731 0.864 RESID 12 (I): 2.896 -0.206 ----- 0.571 1.195 0.626 RESID 13 (N): 2.384 -0.045 ----- 0.491 -0.499 1.020 RESID 14 (V): 2.679 0.126 ----- 0.562 0.674 1.423 RESID 15 (F): 0.842 -0.309 ----- 0.961 0.292 0.149 RESID 16 (H): 0.841 0.744 ----- -2.817 -0.314 1.396 RESID 17 (A): -2.877 -0.288 ----- -0.219 -1.075 -0.155 RESID 18 (H): -3.481 -0.322 ----- 1.810 1.550 -0.399 RESID 19 (S): ----- -0.010 ----- 1.210 -1.803 ----- RESID 20 (G): -6.392 ----- ----- -0.159 ----- -0.394 RESID 21 (K): -2.286 -0.182 ----- 1.835 1.149 -0.338 RESID 22 (E): -8.891 0.366 ----- -3.602 1.629 -0.515 RESID 23 (G): -1.458 ----- ----- -1.206 ----- -0.502 RESID 24 (D): 2.526 -0.365 ----- 0.155 0.863 -0.095 RESID 25 (K): 1.607 -0.088 ----- -1.272 -0.701 -0.293 RESID 26 (Y): 2.090 0.700 ----- -2.255 -0.588 0.084 RESID 27 (K): 2.333 0.637 ----- -0.217 1.755 0.039 RESID 28 (L): 1.472 -0.069 ----- -0.974 0.139 0.536 RESID 29 (S): 5.076 0.453 ----- -0.762 0.530 0.498 RESID 30 (K): 1.792 -0.238 ----- 1.308 -0.920 0.056 RESID 31 (K): 0.885 0.255 ----- -0.267 0.751 1.160 RESID 32 (E): 2.244 -0.039 ----- -0.279 0.094 -0.788 RESID 33 (L): 0.403 -0.068 ----- -0.039 -1.657 1.041 RESID 34 (K): 1.032 -0.181 ----- 0.382 -0.285 -0.040 RESID 35 (E): -0.815 -0.013 ----- 0.540 -0.761 -0.349 RESID 36 (L): 1.509 -0.113 ----- 1.209 0.904 0.931 RESID 37 (L): 5.701 -0.536 ----- 0.485 0.231 1.060 RESID 38 (Q): -3.867 -0.378 ----- 0.511 0.072 0.296 RESID 39 (T): -5.946 0.062 ----- -0.903 0.701 -0.117 RESID 40 (E): -2.631 0.470 ----- -1.797 0.410 1.233 RESID 41 (L): -0.514 0.522 ----- -0.771 0.792 0.161 RESID 42 (S): -3.943 -0.535 ----- 0.784 -0.183 -0.715 RESID 43 (G): 4.875 ----- ----- -0.539 ----- 1.369 RESID 44 (F): 6.079 0.125 ----- -2.107 -2.413 0.876 RESID 45 (L): -3.599 -0.524 ----- 0.061 -0.453 0.734 RESID 46 (D): -1.253 0.287 ----- -1.993 0.538 -0.483 RESID 47 (A): 2.808 0.226 ----- -1.117 1.614 -0.185 RESID 48 (Q): -1.630 -0.428 ----- 0.588 1.979 -0.178 RESID 49 (K): -3.641 -0.404 ----- -1.379 -2.621 -0.885 RESID 50 (D): -3.649 -0.007 ----- -1.829 0.660 -0.606 RESID 51 (V): -0.023 0.308 ----- -0.917 0.543 -0.878 RESID 52 (D): -0.104 0.072 ----- -0.265 0.610 -0.238 RESID 53 (A): 0.453 -0.249 ----- -0.228 -0.243 -1.112 RESID 54 (V): 0.204 -0.301 ----- 0.413 0.049 -0.023 RESID 55 (D): -0.502 -0.244 ----- 0.478 -0.166 -0.186 RESID 56 (K): -1.082 -0.181 ----- 0.726 0.147 0.399 RESID 57 (V): -1.338 0.041 ----- 0.335 -0.092 -0.219 RESID 58 (M): -0.424 -0.009 ----- -0.199 -0.241 0.820 RESID 59 (K): 0.403 -0.051 ----- 0.720 0.280 0.989 RESID 60 (E): -0.338 -0.060 ----- 0.418 -0.947 -0.284 RESID 61 (L): -1.160 -0.138 ----- -0.558 -0.572 0.062 RESID 62 (D): -4.543 0.113 ----- -1.153 0.866 -0.246 RESID 63 (E): 3.008 -0.216 ----- 0.331 0.453 0.276 RESID 64 (N): 0.135 0.191 ----- -1.116 -1.324 -0.287 RESID 65 (G): -3.036 ----- ----- 0.529 ----- 0.124 RESID 66 (D): -3.823 0.151 ----- -0.470 -0.180 -0.041 RESID 67 (G): 1.106 ----- ----- -0.174 ----- 0.444 RESID 68 (E): -0.811 0.566 ----- -0.461 0.558 0.228 RESID 69 (V): -3.929 0.182 ----- -0.652 -0.421 0.207 RESID 70 (D): 0.683 0.588 ----- -1.977 0.738 0.039 RESID 71 (F): -0.901 -0.823 ----- -0.805 0.135 0.866 RESID 72 (Q): -1.896 -0.524 ----- 0.886 0.597 -0.523 RESID 73 (E): 0.395 -0.093 ----- 0.457 0.838 -0.243 RESID 74 (Y): 0.860 0.211 ----- -0.891 -1.632 0.062 RESID 75 (V): 2.658 -0.513 ----- 0.615 -0.277 -0.114 RESID 76 (V): -0.132 -0.316 ----- 0.320 0.508 -0.748 RESID 77 (L): 2.174 0.114 ----- 0.922 0.916 0.629 RESID 78 (V): 3.032 -0.002 ----- 2.138 1.115 1.213 RESID 79 (A): 3.856 -0.048 ----- 1.906 -0.277 1.025 RESID 80 (A): 0.373 -0.082 ----- 0.702 -0.809 0.826 RESID 81 (L): 0.559 -0.437 ----- 0.070 -1.383 0.435 RESID 82 (T): 0.156 -0.267 ----- 2.025 -1.210 0.613 RESID 83 (V): 7.771 -0.570 ----- 3.555 -0.505 0.584 RESID 87 (N): 7.341 -0.014 ----- 2.185 0.062 1.514 RESID 88 (F): 2.986 -0.041 ----- 1.389 0.089 1.074 RESID 89 (F): -2.336 -0.840 ----- 1.127 -2.105 -0.187 RESID 90 (W): -3.760 -0.090 ----- -0.141 3.626 -0.868 RESID 91 (E): 1.306 -0.043 ----- -0.215 -0.014 -0.399 RESID 92 (N): -2.647 0.057 ----- -0.040 0.753 -0.065 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 87 Average Difference: -0.154 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 93 Average Difference: 0.018 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 88 Average Difference: -0.060 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 83 Average Difference: -0.019 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 87 Average Difference: -0.225 +/- 0.632 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 115.504 3.216 RESID 2 (S): HA 4.690 4.690 4.457 0.233 RESID 2 (S): CA 57.270 57.270 58.586 -1.316 RESID 2 (S): CB 65.140 65.140 64.480 0.660 RESID 2 (S): H 9.270 9.270 9.042 0.228 RESID 3 (E): N 122.920 122.920 122.191 0.729 RESID 3 (E): HA 4.120 4.120 4.071 0.049 RESID 3 (E): CA 60.490 60.490 59.627 0.863 RESID 3 (E): CB 28.970 28.970 29.471 -0.501 RESID 3 (E): H 9.260 9.260 8.935 0.325 RESID 4 (L): N 121.140 121.140 115.364 5.776 RESID 4 (L): HA 4.040 4.040 4.192 -0.152 RESID 4 (L): CA 58.060 58.060 57.734 0.326 RESID 4 (L): CB 42.190 42.190 41.071 1.119 RESID 4 (L): H 8.920 8.920 7.883 1.037 RESID 5 (E): N 118.710 118.710 120.158 -1.448 RESID 5 (E): HA 3.280 3.280 3.988 -0.708 RESID 5 (E): CA 59.670 59.670 59.654 0.016 RESID 5 (E): CB 29.150 29.150 29.261 -0.111 RESID 5 (E): H 7.880 7.880 7.683 0.197 RESID 6 (T): N 116.050 116.050 116.061 -0.011 RESID 6 (T): HA 4.020 4.020 4.077 -0.057 RESID 6 (T): CA 66.580 66.580 65.921 0.659 RESID 6 (T): CB 68.620 68.620 68.854 -0.234 RESID 6 (T): H 8.440 8.440 7.713 0.727 RESID 7 (A): N 125.840 125.840 125.484 0.356 RESID 7 (A): HA 4.280 4.280 4.046 0.234 RESID 7 (A): CA 55.600 55.600 55.157 0.443 RESID 7 (A): CB 18.070 18.070 18.389 -0.319 RESID 7 (A): H 8.320 8.320 7.496 0.824 RESID 8 (M): N 115.330 115.330 116.707 -1.377 RESID 8 (M): HA 4.860 4.860 4.189 0.671 RESID 8 (M): CA 56.510 56.510 57.112 -0.602 RESID 8 (M): CB 28.930 28.930 30.759 -1.829 RESID 8 (M): H 8.150 8.150 7.726 0.424 RESID 9 (E): N 120.410 120.410 119.314 1.096 RESID 9 (E): HA 4.160 4.160 4.037 0.123 RESID 9 (E): CA 59.950 59.950 59.495 0.455 RESID 9 (E): CB 28.820 28.820 29.664 -0.844 RESID 9 (E): H 8.760 8.760 7.794 0.966 RESID 10 (T): N 118.820 118.820 112.880 5.940 RESID 10 (T): HA 4.130 4.130 4.147 -0.017 RESID 10 (T): CA 67.180 67.180 65.008 2.172 RESID 10 (T): CB 67.770 67.770 68.948 -1.178 RESID 10 (T): H 8.510 8.510 7.905 0.605 RESID 11 (L): N 121.840 121.840 122.671 -0.831 RESID 11 (L): HA 4.080 4.080 4.279 -0.199 RESID 11 (L): CA 60.250 60.250 57.970 2.280 RESID 11 (L): CB 41.900 41.900 41.131 0.769 RESID 11 (L): H 8.380 8.380 7.540 0.840 RESID 12 (I): N 121.310 121.310 118.693 2.617 RESID 12 (I): HA 3.540 3.540 3.688 -0.148 RESID 12 (I): CA 66.120 66.120 65.575 0.545 RESID 12 (I): CB 38.340 38.340 37.195 1.145 RESID 12 (I): H 8.520 8.520 7.776 0.744 RESID 13 (N): N 120.570 120.570 117.883 2.687 RESID 13 (N): HA 4.370 4.370 4.424 -0.054 RESID 13 (N): CA 56.540 56.540 55.921 0.619 RESID 13 (N): CB 37.910 37.910 38.470 -0.560 RESID 13 (N): H 8.700 8.700 7.701 0.999 RESID 14 (V): N 122.040 122.040 119.439 2.601 RESID 14 (V): HA 3.880 3.880 3.772 0.108 RESID 14 (V): CA 66.510 66.510 65.620 0.890 RESID 14 (V): CB 31.820 31.820 31.193 0.627 RESID 14 (V): H 8.900 8.900 7.860 1.040 RESID 15 (F): N 120.410 120.410 119.860 0.550 RESID 15 (F): HA 3.580 3.580 3.904 -0.324 RESID 15 (F): CA 62.380 62.380 61.593 0.787 RESID 15 (F): CB 39.430 39.430 39.236 0.194 RESID 15 (F): H 7.490 7.490 7.397 0.093 RESID 16 (H): N 118.200 118.200 117.772 0.428 RESID 16 (H): HA 5.220 5.220 4.397 0.823 RESID 16 (H): CA 55.330 55.330 56.822 -1.492 RESID 16 (H): CB 30.180 30.180 30.750 -0.570 RESID 16 (H): H 9.280 9.280 7.681 1.599 RESID 17 (A): N 121.060 121.060 121.774 -0.714 RESID 17 (A): HA 3.830 3.830 3.848 -0.018 RESID 17 (A): CA 54.430 54.430 54.058 0.372 RESID 17 (A): CB 17.530 17.530 18.755 -1.225 RESID 17 (A): H 8.180 8.180 8.416 -0.236 RESID 18 (H): N 112.580 112.580 113.460 -0.880 RESID 18 (H): HA 4.380 4.380 4.587 -0.207 RESID 18 (H): CA 56.430 56.430 56.170 0.259 RESID 18 (H): CB 30.950 30.950 33.083 -2.133 RESID 18 (H): H 7.410 7.410 7.776 -0.366 RESID 19 (S): HA 4.100 4.100 4.192 -0.092 RESID 19 (S): CA 60.250 60.250 59.005 1.245 RESID 19 (S): CB 61.700 61.700 63.103 -1.403 RESID 20 (G): N 106.830 106.830 108.627 -1.797 RESID 20 (G): CA 45.150 45.150 45.641 -0.491 RESID 20 (G): H 8.260 8.260 8.586 -0.326 RESID 21 (K): N 120.310 120.310 123.448 -3.138 RESID 21 (K): HA 3.970 3.970 4.352 -0.382 RESID 21 (K): CA 58.500 58.500 55.567 2.933 RESID 21 (K): CB 32.700 32.700 32.372 0.328 RESID 21 (K): H 7.670 7.670 8.292 -0.622 RESID 22 (E): N 117.240 117.240 124.997 -7.757 RESID 22 (E): HA 4.430 4.430 4.095 0.335 RESID 22 (E): CA 55.320 55.320 58.021 -2.701 RESID 22 (E): CB 31.150 31.150 29.569 1.581 RESID 22 (E): H 7.870 7.870 8.864 -0.994 RESID 23 (G): N 107.910 107.910 108.782 -0.872 RESID 23 (G): CA 45.860 45.860 46.518 -0.658 RESID 23 (G): H 8.110 8.110 8.097 0.013 RESID 24 (D): N 122.900 122.900 121.521 1.379 RESID 24 (D): HA 4.550 4.550 4.893 -0.343 RESID 24 (D): CA 53.490 53.490 53.329 0.161 RESID 24 (D): CB 42.360 42.360 40.536 1.824 RESID 24 (D): H 8.180 8.180 8.359 -0.179 RESID 25 (K): N 124.810 124.810 123.819 0.991 RESID 25 (K): HA 4.090 4.090 4.125 -0.035 RESID 25 (K): CA 57.380 57.380 58.873 -1.493 RESID 25 (K): CB 31.950 31.950 32.647 -0.697 RESID 25 (K): H 8.440 8.440 8.583 -0.143 RESID 26 (Y): N 117.200 117.200 114.579 2.621 RESID 26 (Y): HA 5.120 5.120 4.392 0.728 RESID 26 (Y): CA 57.350 57.350 58.962 -1.612 RESID 26 (Y): CB 37.670 37.670 38.218 -0.548 RESID 26 (Y): H 8.490 8.490 8.186 0.304 RESID 27 (K): N 118.320 118.320 116.338 1.982 RESID 27 (K): HA 5.480 5.480 4.979 0.501 RESID 27 (K): CA 53.760 53.760 53.866 -0.106 RESID 27 (K): CB 37.420 37.420 36.775 0.645 RESID 27 (K): H 7.870 7.870 7.843 0.026 RESID 28 (L): N 121.530 121.530 119.770 1.760 RESID 28 (L): HA 4.720 4.720 4.744 -0.024 RESID 28 (L): CA 52.720 52.720 54.088 -1.368 RESID 28 (L): CB 46.380 46.380 45.822 0.559 RESID 28 (L): H 8.840 8.840 8.238 0.602 RESID 29 (S): N 120.620 120.620 117.423 3.197 RESID 29 (S): HA 5.040 5.040 4.524 0.516 RESID 29 (S): CA 57.850 57.850 58.709 -0.859 RESID 29 (S): CB 64.240 64.240 63.644 0.596 RESID 29 (S): H 8.940 8.940 8.515 0.425 RESID 30 (K): N 124.390 124.390 122.978 1.412 RESID 30 (K): HA 3.860 3.860 4.051 -0.191 RESID 30 (K): CA 61.460 61.460 60.130 1.330 RESID 30 (K): CB 31.820 31.820 32.752 -0.932 RESID 30 (K): H 8.810 8.810 8.581 0.229 RESID 31 (K): N 120.250 120.250 119.484 0.766 RESID 31 (K): HA 4.170 4.170 3.974 0.196 RESID 31 (K): CA 59.290 59.290 59.547 -0.257 RESID 31 (K): CB 32.470 32.470 31.860 0.610 RESID 31 (K): H 8.740 8.740 7.693 1.047 RESID 32 (E): N 121.570 121.570 118.996 2.574 RESID 32 (E): HA 4.080 4.080 4.076 0.004 RESID 32 (E): CA 58.280 58.280 58.806 -0.526 RESID 32 (E): CB 29.240 29.240 28.919 0.321 RESID 32 (E): H 7.790 7.790 8.699 -0.909 RESID 33 (L): N 121.720 121.720 121.184 0.536 RESID 33 (L): HA 4.000 4.000 4.062 -0.062 RESID 33 (L): CA 57.190 57.190 57.285 -0.095 RESID 33 (L): CB 40.480 40.480 42.037 -1.557 RESID 33 (L): H 8.890 8.890 7.205 1.685 RESID 34 (K): N 120.420 120.420 119.341 1.079 RESID 34 (K): HA 3.620 3.620 3.810 -0.190 RESID 34 (K): CA 60.840 60.840 60.444 0.396 RESID 34 (K): CB 31.750 31.750 32.140 -0.390 RESID 34 (K): H 8.420 8.420 8.169 0.251 RESID 35 (E): N 117.260 117.260 117.459 -0.199 RESID 35 (E): HA 4.070 4.070 4.114 -0.044 RESID 35 (E): CA 59.250 59.250 58.026 1.224 RESID 35 (E): CB 29.050 29.050 29.857 -0.807 RESID 35 (E): H 7.220 7.220 7.599 -0.379 RESID 36 (L): N 122.740 122.740 121.220 1.520 RESID 36 (L): HA 3.730 3.730 3.947 -0.217 RESID 36 (L): CA 59.220 59.220 58.078 1.142 RESID 36 (L): CB 42.200 42.200 41.514 0.686 RESID 36 (L): H 8.330 8.330 7.842 0.488 RESID 37 (L): N 120.360 120.360 115.173 5.187 RESID 37 (L): HA 3.680 3.680 4.216 -0.536 RESID 37 (L): CA 58.270 58.270 57.907 0.363 RESID 37 (L): CB 41.500 41.500 41.168 0.332 RESID 37 (L): H 8.790 8.790 7.742 1.048 RESID 38 (Q): N 113.560 113.560 117.631 -4.071 RESID 38 (Q): HA 3.720 3.720 4.074 -0.354 RESID 38 (Q): CA 58.680 58.680 58.325 0.355 RESID 38 (Q): CB 28.760 28.760 28.486 0.274 RESID 38 (Q): H 8.100 8.100 7.809 0.291 RESID 39 (T): N 109.810 109.810 115.717 -5.907 RESID 39 (T): HA 4.280 4.280 4.225 0.055 RESID 39 (T): CA 64.510 64.510 65.401 -0.891 RESID 39 (T): CB 69.740 69.740 69.060 0.680 RESID 39 (T): H 7.690 7.690 7.689 0.001 RESID 40 (E): N 118.480 118.480 121.403 -2.923 RESID 40 (E): HA 4.730 4.730 4.230 0.500 RESID 40 (E): CA 56.690 56.690 58.601 -1.911 RESID 40 (E): CB 30.090 30.090 29.865 0.225 RESID 40 (E): H 9.000 9.000 7.719 1.281 RESID 41 (L): N 120.000 120.000 120.301 -0.301 RESID 41 (L): HA 5.150 5.150 4.578 0.572 RESID 41 (L): CA 53.240 53.240 54.199 -0.959 RESID 41 (L): CB 42.250 42.250 41.714 0.536 RESID 41 (L): H 7.890 7.890 7.934 -0.044 RESID 42 (S): N 112.560 112.560 116.554 -3.994 RESID 42 (S): HA 3.840 3.840 4.330 -0.490 RESID 42 (S): CA 61.610 61.610 60.876 0.734 RESID 42 (S): CB 62.780 62.780 62.770 0.010 RESID 42 (S): H 6.890 6.890 7.670 -0.780 RESID 43 (G): N 114.540 114.540 108.949 5.591 RESID 43 (G): CA 46.660 46.660 47.302 -0.642 RESID 43 (G): H 9.310 9.310 7.907 1.403 RESID 44 (F): N 125.000 125.000 119.095 5.905 RESID 44 (F): HA 4.580 4.580 4.496 0.084 RESID 44 (F): CA 57.610 57.610 59.565 -1.955 RESID 44 (F): CB 36.460 36.460 38.846 -2.386 RESID 44 (F): H 8.400 8.400 7.539 0.861 RESID 45 (L): N 116.880 116.880 120.194 -3.314 RESID 45 (L): HA 3.510 3.510 4.036 -0.526 RESID 45 (L): CA 57.240 57.240 57.463 -0.223 RESID 45 (L): CB 41.520 41.520 41.783 -0.263 RESID 45 (L): H 8.550 8.550 7.715 0.835 RESID 46 (D): N 119.260 119.260 120.403 -1.143 RESID 46 (D): HA 4.720 4.720 4.453 0.267 RESID 46 (D): CA 55.130 55.130 56.661 -1.531 RESID 46 (D): CB 41.460 41.460 41.098 0.362 RESID 46 (D): H 7.460 7.460 7.800 -0.340 RESID 47 (A): N 124.850 124.850 120.671 4.179 RESID 47 (A): HA 4.540 4.540 4.308 0.232 RESID 47 (A): CA 50.690 50.690 52.075 -1.385 RESID 47 (A): CB 18.790 18.790 17.979 0.811 RESID 47 (A): H 7.620 7.620 7.502 0.118 RESID 48 (Q): N 116.830 116.830 117.510 -0.680 RESID 48 (Q): HA 3.800 3.800 4.153 -0.353 RESID 48 (Q): CA 57.150 57.150 56.666 0.484 RESID 48 (Q): CB 29.810 29.810 28.968 0.842 RESID 48 (Q): H 7.740 7.740 7.387 0.353 RESID 49 (K): N 121.570 121.570 123.984 -2.414 RESID 49 (K): HA 4.120 4.120 4.587 -0.467 RESID 49 (K): CA 55.830 55.830 56.621 -0.791 RESID 49 (K): CB 31.050 31.050 34.256 -3.206 RESID 49 (K): H 7.790 7.790 8.839 -1.049 RESID 50 (D): N 118.910 118.910 123.455 -4.545 RESID 50 (D): HA 4.690 4.690 4.701 -0.011 RESID 50 (D): CA 51.830 51.830 53.690 -1.860 RESID 50 (D): CB 39.950 39.950 39.051 0.899 RESID 50 (D): H 7.480 7.480 8.224 -0.744 RESID 51 (V): N 122.060 122.060 122.063 -0.003 RESID 51 (V): HA 3.900 3.900 3.579 0.321 RESID 51 (V): CA 64.730 64.730 65.114 -0.384 RESID 51 (V): CB 31.950 31.950 31.392 0.558 RESID 51 (V): H 7.820 7.820 8.876 -1.056 RESID 52 (D): N 120.090 120.090 121.012 -0.922 RESID 52 (D): HA 4.380 4.380 4.379 0.001 RESID 52 (D): CA 57.260 57.260 57.381 -0.121 RESID 52 (D): CB 40.580 40.580 40.084 0.496 RESID 52 (D): H 8.190 8.190 7.999 0.191 RESID 53 (A): N 122.110 122.110 122.114 -0.004 RESID 53 (A): HA 4.040 4.040 4.247 -0.207 RESID 53 (A): CA 54.600 54.600 54.902 -0.302 RESID 53 (A): CB 18.680 18.680 18.786 -0.106 RESID 53 (A): H 7.620 7.620 8.128 -0.508 RESID 54 (V): N 118.070 118.070 119.657 -1.587 RESID 54 (V): HA 3.420 3.420 3.452 -0.032 RESID 54 (V): CA 66.340 66.340 66.999 -0.659 RESID 54 (V): CB 32.010 32.010 31.481 0.529 RESID 54 (V): H 7.380 7.380 7.527 -0.147 RESID 55 (D): N 119.590 119.590 118.172 1.418 RESID 55 (D): HA 4.310 4.310 4.426 -0.116 RESID 55 (D): CA 57.370 57.370 57.009 0.361 RESID 55 (D): CB 40.960 40.960 40.706 0.254 RESID 55 (D): H 8.500 8.500 8.078 0.422 RESID 56 (K): N 118.010 118.010 119.985 -1.975 RESID 56 (K): HA 3.940 3.940 4.043 -0.103 RESID 56 (K): CA 59.760 59.760 59.321 0.439 RESID 56 (K): CB 32.510 32.510 32.582 -0.072 RESID 56 (K): H 7.970 7.970 7.395 0.575 RESID 57 (V): N 119.390 119.390 120.327 -0.937 RESID 57 (V): HA 3.710 3.710 3.629 0.081 RESID 57 (V): CA 66.040 66.040 66.112 -0.072 RESID 57 (V): CB 32.100 32.100 31.989 0.111 RESID 57 (V): H 7.310 7.310 8.399 -1.089 RESID 58 (M): N 116.040 116.040 116.477 -0.437 RESID 58 (M): HA 4.120 4.120 4.116 0.004 RESID 58 (M): CA 57.430 57.430 58.225 -0.795 RESID 58 (M): CB 31.260 31.260 31.618 -0.358 RESID 58 (M): H 8.370 8.370 8.017 0.353 RESID 59 (K): N 118.900 118.900 119.413 -0.513 RESID 59 (K): HA 4.070 4.070 4.102 -0.032 RESID 59 (K): CA 59.130 59.130 58.831 0.299 RESID 59 (K): CB 32.390 32.390 32.241 0.149 RESID 59 (K): H 8.600 8.600 7.931 0.669 RESID 60 (E): N 119.880 119.880 119.773 0.107 RESID 60 (E): HA 4.040 4.040 4.057 -0.017 RESID 60 (E): CA 59.530 59.530 59.362 0.168 RESID 60 (E): CB 28.550 28.550 29.778 -1.228 RESID 60 (E): H 7.430 7.430 7.720 -0.290 RESID 61 (L): N 116.900 116.900 117.512 -0.612 RESID 61 (L): HA 3.940 3.940 4.126 -0.186 RESID 61 (L): CA 57.210 57.210 57.089 0.121 RESID 61 (L): CB 40.530 40.530 41.670 -1.140 RESID 61 (L): H 7.600 7.600 7.473 0.127 RESID 62 (D): N 115.990 115.990 118.855 -2.865 RESID 62 (D): HA 4.470 4.470 4.280 0.190 RESID 62 (D): CA 56.120 56.120 57.005 -0.885 RESID 62 (D): CB 41.530 41.530 40.899 0.631 RESID 62 (D): H 7.590 7.590 7.704 -0.114 RESID 63 (E): N 118.920 118.920 117.499 1.421 RESID 63 (E): HA 4.110 4.110 4.272 -0.162 RESID 63 (E): CA 58.030 58.030 58.230 -0.200 RESID 63 (E): CB 30.000 30.000 29.652 0.348 RESID 63 (E): H 8.120 8.120 7.765 0.355 RESID 64 (N): N 117.750 117.750 118.288 -0.538 RESID 64 (N): HA 5.170 5.170 4.896 0.274 RESID 64 (N): CA 51.870 51.870 52.667 -0.797 RESID 64 (N): CB 38.610 38.610 38.129 0.481 RESID 64 (N): H 7.730 7.730 7.675 0.055 RESID 65 (G): N 107.100 107.100 109.535 -2.435 RESID 65 (G): CA 47.880 47.880 47.009 0.871 RESID 65 (G): H 7.750 7.750 7.799 -0.049 RESID 66 (D): N 115.630 115.630 120.595 -4.965 RESID 66 (D): HA 4.830 4.830 4.759 0.071 RESID 66 (D): CA 54.050 54.050 53.726 0.324 RESID 66 (D): CB 40.560 40.560 41.100 -0.540 RESID 66 (D): H 8.320 8.320 8.143 0.177 RESID 67 (G): N 109.240 109.240 108.412 0.828 RESID 67 (G): CA 44.790 44.790 44.955 -0.164 RESID 67 (G): H 8.260 8.260 7.727 0.533 RESID 68 (E): N 117.540 117.540 117.178 0.362 RESID 68 (E): HA 5.250 5.250 4.596 0.654 RESID 68 (E): CA 54.970 54.970 55.258 -0.288 RESID 68 (E): CB 33.890 33.890 33.605 0.285 RESID 68 (E): H 8.500 8.500 8.038 0.462 RESID 69 (V): N 115.550 115.550 120.045 -4.495 RESID 69 (V): HA 4.960 4.960 4.657 0.303 RESID 69 (V): CA 59.070 59.070 59.872 -0.802 RESID 69 (V): CB 35.010 35.010 35.651 -0.641 RESID 69 (V): H 9.190 9.190 8.659 0.530 RESID 70 (D): N 121.130 121.130 120.814 0.316 RESID 70 (D): HA 5.560 5.560 4.964 0.596 RESID 70 (D): CA 51.000 51.000 52.945 -1.945 RESID 70 (D): CB 42.670 42.670 42.091 0.579 RESID 70 (D): H 8.320 8.320 8.186 0.134 RESID 71 (F): N 119.290 119.290 121.193 -1.903 RESID 71 (F): HA 3.470 3.470 4.271 -0.801 RESID 71 (F): CA 61.460 61.460 62.497 -1.037 RESID 71 (F): CB 40.230 40.230 39.708 0.522 RESID 71 (F): H 9.480 9.480 8.670 0.810 RESID 72 (Q): N 116.810 116.810 118.416 -1.606 RESID 72 (Q): HA 3.410 3.410 3.926 -0.516 RESID 72 (Q): CA 60.650 60.650 59.778 0.872 RESID 72 (Q): CB 28.730 28.730 28.207 0.523 RESID 72 (Q): H 8.140 8.140 9.013 -0.873 RESID 73 (E): N 119.590 119.590 117.659 1.931 RESID 73 (E): HA 3.960 3.960 4.037 -0.077 RESID 73 (E): CA 59.130 59.130 58.793 0.337 RESID 73 (E): CB 30.190 30.190 29.139 1.051 RESID 73 (E): H 8.260 8.260 8.017 0.243 RESID 74 (Y): N 122.520 122.520 122.594 -0.074 RESID 74 (Y): HA 4.330 4.330 4.093 0.237 RESID 74 (Y): CA 60.120 60.120 61.243 -1.123 RESID 74 (Y): CB 36.710 36.710 38.296 -1.586 RESID 74 (Y): H 8.240 8.240 8.261 -0.021 RESID 75 (V): N 120.300 120.300 118.047 2.253 RESID 75 (V): HA 2.650 2.650 3.218 -0.568 RESID 75 (V): CA 66.880 66.880 65.959 0.921 RESID 75 (V): CB 30.430 30.430 31.116 -0.686 RESID 75 (V): H 7.980 7.980 8.141 -0.161 RESID 76 (V): N 119.180 119.180 120.257 -1.077 RESID 76 (V): HA 3.330 3.330 3.512 -0.182 RESID 76 (V): CA 66.650 66.650 66.354 0.296 RESID 76 (V): CB 31.590 31.590 31.560 0.030 RESID 76 (V): H 7.560 7.560 8.119 -0.559 RESID 77 (L): N 121.440 121.440 119.756 1.684 RESID 77 (L): HA 4.140 4.140 3.950 0.190 RESID 77 (L): CA 58.180 58.180 57.971 0.209 RESID 77 (L): CB 41.950 41.950 41.762 0.188 RESID 77 (L): H 7.740 7.740 7.153 0.587 RESID 78 (V): N 119.220 119.220 115.270 3.950 RESID 78 (V): HA 3.440 3.440 3.484 -0.044 RESID 78 (V): CA 67.130 67.130 65.595 1.535 RESID 78 (V): CB 31.310 31.310 31.057 0.253 RESID 78 (V): H 8.320 8.320 7.101 1.219 RESID 79 (A): N 124.780 124.780 121.016 3.764 RESID 79 (A): HA 4.010 4.010 4.166 -0.156 RESID 79 (A): CA 55.860 55.860 53.746 2.114 RESID 79 (A): CB 17.960 17.960 18.374 -0.414 RESID 79 (A): H 9.000 9.000 7.903 1.097 RESID 80 (A): N 121.760 121.760 121.333 0.427 RESID 80 (A): HA 3.920 3.920 3.974 -0.054 RESID 80 (A): CA 55.170 55.170 54.566 0.603 RESID 80 (A): CB 17.480 17.480 18.221 -0.742 RESID 80 (A): H 8.240 8.240 7.594 0.646 RESID 81 (L): N 118.310 118.310 117.565 0.745 RESID 81 (L): HA 3.650 3.650 4.089 -0.439 RESID 81 (L): CA 57.310 57.310 57.386 -0.076 RESID 81 (L): CB 40.650 40.650 41.955 -1.305 RESID 81 (L): H 7.920 7.920 7.426 0.494 RESID 82 (T): N 116.240 116.240 115.806 0.434 RESID 82 (T): HA 3.710 3.710 3.973 -0.263 RESID 82 (T): CA 68.770 68.770 67.132 1.639 RESID 82 (T): CB 67.420 67.420 68.494 -1.074 RESID 82 (T): H 8.120 8.120 7.569 0.551 RESID 83 (V): N 120.000 120.000 112.133 7.867 RESID 83 (V): HA 3.030 3.030 3.581 -0.551 RESID 83 (V): CA 64.950 64.950 61.447 3.503 RESID 83 (V): CB 30.850 30.850 31.354 -0.504 RESID 83 (V): H 7.780 7.780 7.233 0.547 RESID 87 (N): N 124.810 124.810 117.707 7.103 RESID 87 (N): HA 4.230 4.230 4.210 0.020 RESID 87 (N): CA 56.030 56.030 54.262 1.768 RESID 87 (N): CB 38.270 38.270 38.285 -0.014 RESID 87 (N): H 9.130 9.130 7.625 1.505 RESID 88 (F): N 120.680 120.680 115.253 5.427 RESID 88 (F): HA 4.090 4.090 4.030 0.060 RESID 88 (F): CA 60.830 60.830 59.307 1.523 RESID 88 (F): CB 39.310 39.310 38.262 1.048 RESID 88 (F): H 8.650 8.650 7.682 0.968 RESID 89 (F): N 112.580 112.580 114.087 -1.507 RESID 89 (F): HA 3.800 3.800 4.792 -0.992 RESID 89 (F): CA 58.910 58.910 56.561 2.349 RESID 89 (F): CB 38.880 38.880 39.855 -0.975 RESID 89 (F): H 7.410 7.410 7.306 0.104 RESID 90 (W): N 118.690 118.690 122.579 -3.889 RESID 90 (W): HA 4.590 4.590 4.722 -0.132 RESID 90 (W): CA 56.300 56.300 56.611 -0.311 RESID 90 (W): CB 31.180 31.180 27.648 3.531 RESID 90 (W): H 7.370 7.370 8.278 -0.908 RESID 91 (E): N 121.380 121.380 120.275 1.105 RESID 91 (E): HA 4.340 4.340 4.436 -0.096 RESID 91 (E): CA 56.470 56.470 56.128 0.342 RESID 91 (E): CB 30.430 30.430 31.399 -0.969 RESID 91 (E): H 7.820 7.820 8.284 -0.464 RESID 92 (N): N 120.640 120.640 125.312 -4.672 RESID 92 (N): HA 4.800 4.800 4.704 0.096 RESID 92 (N): CA 53.540 53.540 54.107 -0.567 RESID 92 (N): CB 38.980 38.980 38.907 0.073 RESID 92 (N): H 8.560 8.560 8.605 -0.045 N HA C CA CB H RESID 3 (E): 0.729 0.049 ----- 0.863 -0.501 0.325 RESID 4 (L): 5.776 -0.152 ----- 0.326 1.119 1.037 RESID 5 (E): -1.448 -0.708 ----- 0.016 -0.111 0.197 RESID 6 (T): -0.011 -0.057 ----- 0.659 -0.234 0.727 RESID 7 (A): 0.356 0.234 ----- 0.443 -0.319 0.824 RESID 8 (M): -1.377 0.671 ----- -0.602 -1.829 0.424 RESID 9 (E): 1.096 0.123 ----- 0.455 -0.844 0.966 RESID 10 (T): 5.940 -0.017 ----- 2.172 -1.178 0.605 RESID 11 (L): -0.831 -0.199 ----- 2.280 0.769 0.840 RESID 12 (I): 2.617 -0.148 ----- 0.545 1.145 0.744 RESID 13 (N): 2.687 -0.054 ----- 0.619 -0.560 0.999 RESID 14 (V): 2.601 0.108 ----- 0.890 0.627 1.040 RESID 15 (F): 0.550 -0.324 ----- 0.787 0.194 0.093 RESID 16 (H): 0.428 0.823 ----- -1.492 -0.570 1.599 RESID 17 (A): -0.714 -0.018 ----- 0.372 -1.225 -0.236 RESID 18 (H): -0.880 -0.207 ----- 0.259 -2.133 -0.366 RESID 19 (S): ----- -0.092 ----- 1.245 -1.403 ----- RESID 20 (G): -1.797 ----- ----- -0.491 ----- -0.326 RESID 21 (K): -3.138 -0.382 ----- 2.933 0.328 -0.622 RESID 22 (E): -7.757 0.335 ----- -2.701 1.581 -0.994 RESID 23 (G): -0.872 ----- ----- -0.658 ----- 0.013 RESID 24 (D): 1.379 -0.343 ----- 0.161 1.824 -0.179 RESID 25 (K): 0.991 -0.035 ----- -1.493 -0.697 -0.143 RESID 26 (Y): 2.621 0.728 ----- -1.612 -0.548 0.304 RESID 27 (K): 1.982 0.501 ----- -0.106 0.645 0.026 RESID 28 (L): 1.760 -0.024 ----- -1.368 0.559 0.602 RESID 29 (S): 3.197 0.516 ----- -0.859 0.596 0.425 RESID 30 (K): 1.412 -0.191 ----- 1.330 -0.932 0.229 RESID 31 (K): 0.766 0.196 ----- -0.257 0.610 1.047 RESID 32 (E): 2.574 0.004 ----- -0.526 0.321 -0.909 RESID 33 (L): 0.536 -0.062 ----- -0.095 -1.557 1.685 RESID 34 (K): 1.079 -0.190 ----- 0.396 -0.390 0.251 RESID 35 (E): -0.199 -0.044 ----- 1.224 -0.807 -0.379 RESID 36 (L): 1.520 -0.217 ----- 1.142 0.686 0.488 RESID 37 (L): 5.187 -0.536 ----- 0.363 0.332 1.048 RESID 38 (Q): -4.071 -0.354 ----- 0.355 0.274 0.291 RESID 39 (T): -5.907 0.055 ----- -0.891 0.680 0.001 RESID 40 (E): -2.923 0.500 ----- -1.911 0.225 1.281 RESID 41 (L): -0.301 0.572 ----- -0.959 0.536 -0.044 RESID 42 (S): -3.994 -0.490 ----- 0.734 0.010 -0.780 RESID 43 (G): 5.591 ----- ----- -0.642 ----- 1.403 RESID 44 (F): 5.905 0.084 ----- -1.955 -2.386 0.861 RESID 45 (L): -3.314 -0.526 ----- -0.223 -0.263 0.835 RESID 46 (D): -1.143 0.267 ----- -1.531 0.362 -0.340 RESID 47 (A): 4.179 0.232 ----- -1.385 0.811 0.118 RESID 48 (Q): -0.680 -0.353 ----- 0.484 0.842 0.353 RESID 49 (K): -2.414 -0.467 ----- -0.791 -3.206 -1.049 RESID 50 (D): -4.545 -0.011 ----- -1.860 0.899 -0.744 RESID 51 (V): -0.003 0.321 ----- -0.384 0.558 -1.056 RESID 52 (D): -0.922 0.001 ----- -0.121 0.496 0.191 RESID 53 (A): -0.004 -0.207 ----- -0.302 -0.106 -0.508 RESID 54 (V): -1.587 -0.032 ----- -0.659 0.529 -0.147 RESID 55 (D): 1.418 -0.116 ----- 0.361 0.254 0.422 RESID 56 (K): -1.975 -0.103 ----- 0.439 -0.072 0.575 RESID 57 (V): -0.937 0.081 ----- -0.072 0.111 -1.089 RESID 58 (M): -0.437 0.004 ----- -0.795 -0.358 0.353 RESID 59 (K): -0.513 -0.032 ----- 0.299 0.149 0.669 RESID 60 (E): 0.107 -0.017 ----- 0.168 -1.228 -0.290 RESID 61 (L): -0.612 -0.186 ----- 0.121 -1.140 0.127 RESID 62 (D): -2.865 0.190 ----- -0.885 0.631 -0.114 RESID 63 (E): 1.421 -0.162 ----- -0.200 0.348 0.355 RESID 64 (N): -0.538 0.274 ----- -0.797 0.481 0.055 RESID 65 (G): -2.435 ----- ----- 0.871 ----- -0.049 RESID 66 (D): -4.965 0.071 ----- 0.324 -0.540 0.177 RESID 67 (G): 0.828 ----- ----- -0.164 ----- 0.533 RESID 68 (E): 0.362 0.654 ----- -0.288 0.285 0.462 RESID 69 (V): -4.495 0.303 ----- -0.802 -0.641 0.530 RESID 70 (D): 0.316 0.596 ----- -1.945 0.579 0.134 RESID 71 (F): -1.903 -0.801 ----- -1.037 0.522 0.810 RESID 72 (Q): -1.606 -0.516 ----- 0.872 0.523 -0.873 RESID 73 (E): 1.931 -0.077 ----- 0.337 1.051 0.243 RESID 74 (Y): -0.074 0.237 ----- -1.123 -1.586 -0.021 RESID 75 (V): 2.253 -0.568 ----- 0.921 -0.686 -0.161 RESID 76 (V): -1.077 -0.182 ----- 0.296 0.030 -0.559 RESID 77 (L): 1.684 0.190 ----- 0.209 0.188 0.587 RESID 78 (V): 3.950 -0.044 ----- 1.535 0.253 1.219 RESID 79 (A): 3.764 -0.156 ----- 2.114 -0.414 1.097 RESID 80 (A): 0.427 -0.054 ----- 0.603 -0.742 0.646 RESID 81 (L): 0.745 -0.439 ----- -0.076 -1.305 0.494 RESID 82 (T): 0.434 -0.263 ----- 1.639 -1.074 0.551 RESID 83 (V): 7.867 -0.551 ----- 3.503 -0.504 0.547 RESID 87 (N): 7.103 0.020 ----- 1.768 -0.014 1.505 RESID 88 (F): 5.427 0.060 ----- 1.523 1.048 0.968 RESID 89 (F): -1.507 -0.992 ----- 2.349 -0.975 0.104 RESID 90 (W): -3.889 -0.132 ----- -0.311 3.531 -0.908 RESID 91 (E): 1.105 -0.096 ----- 0.342 -0.969 -0.464 RESID 92 (N): -4.672 0.096 ----- -0.567 0.073 -0.045 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 87 Average Difference: -0.258 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 93 Average Difference: 0.008 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 88 Average Difference: -0.061 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 83 Average Difference: 0.070 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 87 Average Difference: -0.251 +/- 0.646 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.229 2.491 RESID 2 (S): HA 4.690 4.690 4.581 0.109 RESID 2 (S): CA 57.270 57.270 58.059 -0.789 RESID 2 (S): CB 65.140 65.140 64.660 0.480 RESID 2 (S): H 9.270 9.270 7.718 1.552 RESID 3 (E): N 122.920 122.920 122.235 0.685 RESID 3 (E): HA 4.120 4.120 4.008 0.112 RESID 3 (E): CA 60.490 60.490 60.190 0.300 RESID 3 (E): CB 28.970 28.970 29.636 -0.666 RESID 3 (E): H 9.260 9.260 8.839 0.421 RESID 4 (L): N 121.140 121.140 119.748 1.392 RESID 4 (L): HA 4.040 4.040 3.999 0.041 RESID 4 (L): CA 58.060 58.060 57.856 0.204 RESID 4 (L): CB 42.190 42.190 41.474 0.716 RESID 4 (L): H 8.920 8.920 8.140 0.780 RESID 5 (E): N 118.710 118.710 117.162 1.548 RESID 5 (E): HA 3.280 3.280 3.956 -0.676 RESID 5 (E): CA 59.670 59.670 59.677 -0.007 RESID 5 (E): CB 29.150 29.150 29.250 -0.100 RESID 5 (E): H 7.880 7.880 7.819 0.061 RESID 6 (T): N 116.050 116.050 116.246 -0.196 RESID 6 (T): HA 4.020 4.020 4.125 -0.105 RESID 6 (T): CA 66.580 66.580 66.355 0.225 RESID 6 (T): CB 68.620 68.620 68.558 0.062 RESID 6 (T): H 8.440 8.440 7.961 0.479 RESID 7 (A): N 125.840 125.840 126.252 -0.412 RESID 7 (A): HA 4.280 4.280 4.194 0.086 RESID 7 (A): CA 55.600 55.600 54.850 0.750 RESID 7 (A): CB 18.070 18.070 18.507 -0.437 RESID 7 (A): H 8.320 8.320 8.582 -0.262 RESID 8 (M): N 115.330 115.330 117.342 -2.012 RESID 8 (M): HA 4.860 4.860 4.121 0.739 RESID 8 (M): CA 56.510 56.510 57.565 -1.055 RESID 8 (M): CB 28.930 28.930 31.200 -2.270 RESID 8 (M): H 8.150 8.150 8.275 -0.125 RESID 9 (E): N 120.410 120.410 119.157 1.253 RESID 9 (E): HA 4.160 4.160 4.040 0.120 RESID 9 (E): CA 59.950 59.950 59.478 0.472 RESID 9 (E): CB 28.820 28.820 29.669 -0.849 RESID 9 (E): H 8.760 8.760 7.778 0.982 RESID 10 (T): N 118.820 118.820 113.020 5.800 RESID 10 (T): HA 4.130 4.130 4.330 -0.200 RESID 10 (T): CA 67.180 67.180 64.980 2.200 RESID 10 (T): CB 67.770 67.770 68.880 -1.111 RESID 10 (T): H 8.510 8.510 7.977 0.533 RESID 11 (L): N 121.840 121.840 122.013 -0.173 RESID 11 (L): HA 4.080 4.080 4.323 -0.243 RESID 11 (L): CA 60.250 60.250 57.994 2.256 RESID 11 (L): CB 41.900 41.900 41.246 0.654 RESID 11 (L): H 8.380 8.380 7.964 0.416 RESID 12 (I): N 121.310 121.310 119.259 2.051 RESID 12 (I): HA 3.540 3.540 3.821 -0.281 RESID 12 (I): CA 66.120 66.120 65.294 0.826 RESID 12 (I): CB 38.340 38.340 37.396 0.944 RESID 12 (I): H 8.520 8.520 7.582 0.938 RESID 13 (N): N 120.570 120.570 119.149 1.421 RESID 13 (N): HA 4.370 4.370 4.382 -0.012 RESID 13 (N): CA 56.540 56.540 56.083 0.457 RESID 13 (N): CB 37.910 37.910 38.538 -0.628 RESID 13 (N): H 8.700 8.700 7.624 1.076 RESID 14 (V): N 122.040 122.040 118.334 3.706 RESID 14 (V): HA 3.880 3.880 3.748 0.132 RESID 14 (V): CA 66.510 66.510 64.587 1.923 RESID 14 (V): CB 31.820 31.820 30.624 1.196 RESID 14 (V): H 8.900 8.900 7.526 1.374 RESID 15 (F): N 120.410 120.410 121.803 -1.393 RESID 15 (F): HA 3.580 3.580 3.332 0.248 RESID 15 (F): CA 62.380 62.380 60.836 1.544 RESID 15 (F): CB 39.430 39.430 38.810 0.620 RESID 15 (F): H 7.490 7.490 7.455 0.035 RESID 16 (H): N 118.200 118.200 117.272 0.928 RESID 16 (H): HA 5.220 5.220 4.251 0.969 RESID 16 (H): CA 55.330 55.330 58.722 -3.392 RESID 16 (H): CB 30.180 30.180 30.040 0.140 RESID 16 (H): H 9.280 9.280 8.246 1.034 RESID 17 (A): N 121.060 121.060 120.711 0.349 RESID 17 (A): HA 3.830 3.830 4.190 -0.360 RESID 17 (A): CA 54.430 54.430 53.278 1.152 RESID 17 (A): CB 17.530 17.530 18.527 -0.997 RESID 17 (A): H 8.180 8.180 7.052 1.128 RESID 18 (H): N 112.580 112.580 115.317 -2.737 RESID 18 (H): HA 4.380 4.380 4.433 -0.053 RESID 18 (H): CA 56.430 56.430 54.649 1.781 RESID 18 (H): CB 30.950 30.950 30.126 0.824 RESID 18 (H): H 7.410 7.410 7.050 0.360 RESID 19 (S): HA 4.100 4.100 4.101 -0.001 RESID 19 (S): CA 60.250 60.250 59.676 0.574 RESID 19 (S): CB 61.700 61.700 62.987 -1.287 RESID 20 (G): N 106.830 106.830 113.233 -6.403 RESID 20 (G): CA 45.150 45.150 45.090 0.060 RESID 20 (G): H 8.260 8.260 8.732 -0.472 RESID 21 (K): N 120.310 120.310 122.948 -2.638 RESID 21 (K): HA 3.970 3.970 4.306 -0.336 RESID 21 (K): CA 58.500 58.500 56.148 2.352 RESID 21 (K): CB 32.700 32.700 31.692 1.008 RESID 21 (K): H 7.670 7.670 8.053 -0.383 RESID 22 (E): N 117.240 117.240 124.279 -7.039 RESID 22 (E): HA 4.430 4.430 4.114 0.316 RESID 22 (E): CA 55.320 55.320 58.102 -2.782 RESID 22 (E): CB 31.150 31.150 29.256 1.894 RESID 22 (E): H 7.870 7.870 8.568 -0.698 RESID 23 (G): N 107.910 107.910 110.971 -3.061 RESID 23 (G): CA 45.860 45.860 46.521 -0.661 RESID 23 (G): H 8.110 8.110 8.325 -0.215 RESID 24 (D): N 122.900 122.900 120.414 2.486 RESID 24 (D): HA 4.550 4.550 4.891 -0.341 RESID 24 (D): CA 53.490 53.490 53.325 0.165 RESID 24 (D): CB 42.360 42.360 42.006 0.354 RESID 24 (D): H 8.180 8.180 8.162 0.018 RESID 25 (K): N 124.810 124.810 125.711 -0.901 RESID 25 (K): HA 4.090 4.090 4.103 -0.013 RESID 25 (K): CA 57.380 57.380 58.856 -1.476 RESID 25 (K): CB 31.950 31.950 32.706 -0.756 RESID 25 (K): H 8.440 8.440 8.709 -0.269 RESID 26 (Y): N 117.200 117.200 115.087 2.113 RESID 26 (Y): HA 5.120 5.120 4.433 0.687 RESID 26 (Y): CA 57.350 57.350 59.303 -1.953 RESID 26 (Y): CB 37.670 37.670 38.346 -0.676 RESID 26 (Y): H 8.490 8.490 8.348 0.142 RESID 27 (K): N 118.320 118.320 116.413 1.907 RESID 27 (K): HA 5.480 5.480 4.925 0.555 RESID 27 (K): CA 53.760 53.760 53.847 -0.088 RESID 27 (K): CB 37.420 37.420 35.522 1.898 RESID 27 (K): H 7.870 7.870 7.555 0.315 RESID 28 (L): N 121.530 121.530 120.846 0.684 RESID 28 (L): HA 4.720 4.720 4.662 0.058 RESID 28 (L): CA 52.720 52.720 53.856 -1.136 RESID 28 (L): CB 46.380 46.380 45.619 0.761 RESID 28 (L): H 8.840 8.840 7.921 0.919 RESID 29 (S): N 120.620 120.620 118.317 2.303 RESID 29 (S): HA 5.040 5.040 4.494 0.546 RESID 29 (S): CA 57.850 57.850 59.995 -2.145 RESID 29 (S): CB 64.240 64.240 63.808 0.432 RESID 29 (S): H 8.940 8.940 8.623 0.317 RESID 30 (K): N 124.390 124.390 123.545 0.845 RESID 30 (K): HA 3.860 3.860 4.106 -0.246 RESID 30 (K): CA 61.460 61.460 59.838 1.622 RESID 30 (K): CB 31.820 31.820 32.776 -0.956 RESID 30 (K): H 8.810 8.810 8.458 0.352 RESID 31 (K): N 120.250 120.250 119.669 0.581 RESID 31 (K): HA 4.170 4.170 3.894 0.276 RESID 31 (K): CA 59.290 59.290 59.521 -0.231 RESID 31 (K): CB 32.470 32.470 31.740 0.730 RESID 31 (K): H 8.740 8.740 7.783 0.957 RESID 32 (E): N 121.570 121.570 119.109 2.461 RESID 32 (E): HA 4.080 4.080 4.075 0.005 RESID 32 (E): CA 58.280 58.280 58.856 -0.576 RESID 32 (E): CB 29.240 29.240 29.105 0.135 RESID 32 (E): H 7.790 7.790 8.594 -0.804 RESID 33 (L): N 121.720 121.720 121.684 0.036 RESID 33 (L): HA 4.000 4.000 4.076 -0.076 RESID 33 (L): CA 57.190 57.190 57.109 0.081 RESID 33 (L): CB 40.480 40.480 42.029 -1.549 RESID 33 (L): H 8.890 8.890 8.304 0.586 RESID 34 (K): N 120.420 120.420 119.849 0.571 RESID 34 (K): HA 3.620 3.620 3.765 -0.145 RESID 34 (K): CA 60.840 60.840 60.675 0.165 RESID 34 (K): CB 31.750 31.750 32.106 -0.356 RESID 34 (K): H 8.420 8.420 8.283 0.137 RESID 35 (E): N 117.260 117.260 118.221 -0.961 RESID 35 (E): HA 4.070 4.070 4.052 0.018 RESID 35 (E): CA 59.250 59.250 58.823 0.427 RESID 35 (E): CB 29.050 29.050 29.701 -0.651 RESID 35 (E): H 7.220 7.220 7.493 -0.273 RESID 36 (L): N 122.740 122.740 121.264 1.476 RESID 36 (L): HA 3.730 3.730 3.919 -0.189 RESID 36 (L): CA 59.220 59.220 58.048 1.172 RESID 36 (L): CB 42.200 42.200 41.096 1.104 RESID 36 (L): H 8.330 8.330 7.259 1.071 RESID 37 (L): N 120.360 120.360 114.985 5.375 RESID 37 (L): HA 3.680 3.680 4.178 -0.498 RESID 37 (L): CA 58.270 58.270 57.822 0.448 RESID 37 (L): CB 41.500 41.500 41.181 0.319 RESID 37 (L): H 8.790 8.790 7.682 1.108 RESID 38 (Q): N 113.560 113.560 118.078 -4.518 RESID 38 (Q): HA 3.720 3.720 4.043 -0.323 RESID 38 (Q): CA 58.680 58.680 58.373 0.307 RESID 38 (Q): CB 28.760 28.760 28.516 0.244 RESID 38 (Q): H 8.100 8.100 8.013 0.087 RESID 39 (T): N 109.810 109.810 115.619 -5.809 RESID 39 (T): HA 4.280 4.280 4.180 0.100 RESID 39 (T): CA 64.510 64.510 65.655 -1.145 RESID 39 (T): CB 69.740 69.740 68.956 0.784 RESID 39 (T): H 7.690 7.690 8.094 -0.404 RESID 40 (E): N 118.480 118.480 121.192 -2.712 RESID 40 (E): HA 4.730 4.730 4.257 0.473 RESID 40 (E): CA 56.690 56.690 58.303 -1.613 RESID 40 (E): CB 30.090 30.090 29.694 0.396 RESID 40 (E): H 9.000 9.000 7.796 1.204 RESID 41 (L): N 120.000 120.000 120.598 -0.598 RESID 41 (L): HA 5.150 5.150 4.563 0.587 RESID 41 (L): CA 53.240 53.240 53.803 -0.563 RESID 41 (L): CB 42.250 42.250 41.317 0.933 RESID 41 (L): H 7.890 7.890 7.927 -0.037 RESID 42 (S): N 112.560 112.560 117.533 -4.973 RESID 42 (S): HA 3.840 3.840 4.305 -0.465 RESID 42 (S): CA 61.610 61.610 61.388 0.222 RESID 42 (S): CB 62.780 62.780 63.112 -0.333 RESID 42 (S): H 6.890 6.890 7.577 -0.687 RESID 43 (G): N 114.540 114.540 109.616 4.924 RESID 43 (G): CA 46.660 46.660 47.313 -0.653 RESID 43 (G): H 9.310 9.310 8.424 0.886 RESID 44 (F): N 125.000 125.000 117.933 7.067 RESID 44 (F): HA 4.580 4.580 4.467 0.113 RESID 44 (F): CA 57.610 57.610 59.586 -1.976 RESID 44 (F): CB 36.460 36.460 38.904 -2.443 RESID 44 (F): H 8.400 8.400 7.629 0.771 RESID 45 (L): N 116.880 116.880 119.845 -2.965 RESID 45 (L): HA 3.510 3.510 4.050 -0.540 RESID 45 (L): CA 57.240 57.240 57.211 0.029 RESID 45 (L): CB 41.520 41.520 42.006 -0.486 RESID 45 (L): H 8.550 8.550 8.053 0.497 RESID 46 (D): N 119.260 119.260 119.902 -0.642 RESID 46 (D): HA 4.720 4.720 4.393 0.327 RESID 46 (D): CA 55.130 55.130 56.894 -1.764 RESID 46 (D): CB 41.460 41.460 40.385 1.075 RESID 46 (D): H 7.460 7.460 8.012 -0.552 RESID 47 (A): N 124.850 124.850 122.424 2.426 RESID 47 (A): HA 4.540 4.540 4.267 0.273 RESID 47 (A): CA 50.690 50.690 51.497 -0.807 RESID 47 (A): CB 18.790 18.790 17.154 1.636 RESID 47 (A): H 7.620 7.620 7.561 0.059 RESID 48 (Q): N 116.830 116.830 118.680 -1.850 RESID 48 (Q): HA 3.800 3.800 4.275 -0.475 RESID 48 (Q): CA 57.150 57.150 55.854 1.296 RESID 48 (Q): CB 29.810 29.810 29.402 0.408 RESID 48 (Q): H 7.740 7.740 7.812 -0.072 RESID 49 (K): N 121.570 121.570 118.374 3.196 RESID 49 (K): HA 4.120 4.120 4.279 -0.159 RESID 49 (K): CA 55.830 55.830 56.760 -0.930 RESID 49 (K): CB 31.050 31.050 32.971 -1.921 RESID 49 (K): H 7.790 7.790 8.205 -0.415 RESID 50 (D): N 118.910 118.910 124.375 -5.465 RESID 50 (D): HA 4.690 4.690 4.731 -0.041 RESID 50 (D): CA 51.830 51.830 54.269 -2.439 RESID 50 (D): CB 39.950 39.950 39.995 -0.045 RESID 50 (D): H 7.480 7.480 8.102 -0.622 RESID 51 (V): N 122.060 122.060 123.519 -1.459 RESID 51 (V): HA 3.900 3.900 3.661 0.239 RESID 51 (V): CA 64.730 64.730 65.489 -0.759 RESID 51 (V): CB 31.950 31.950 31.412 0.538 RESID 51 (V): H 7.820 7.820 8.823 -1.003 RESID 52 (D): N 120.090 120.090 120.307 -0.217 RESID 52 (D): HA 4.380 4.380 4.386 -0.006 RESID 52 (D): CA 57.260 57.260 57.318 -0.058 RESID 52 (D): CB 40.580 40.580 40.525 0.055 RESID 52 (D): H 8.190 8.190 8.347 -0.157 RESID 53 (A): N 122.110 122.110 122.130 -0.020 RESID 53 (A): HA 4.040 4.040 4.258 -0.218 RESID 53 (A): CA 54.600 54.600 54.931 -0.331 RESID 53 (A): CB 18.680 18.680 18.817 -0.136 RESID 53 (A): H 7.620 7.620 8.598 -0.978 RESID 54 (V): N 118.070 118.070 119.402 -1.332 RESID 54 (V): HA 3.420 3.420 3.455 -0.035 RESID 54 (V): CA 66.340 66.340 67.139 -0.799 RESID 54 (V): CB 32.010 32.010 31.635 0.375 RESID 54 (V): H 7.380 7.380 7.648 -0.268 RESID 55 (D): N 119.590 119.590 118.564 1.026 RESID 55 (D): HA 4.310 4.310 4.382 -0.072 RESID 55 (D): CA 57.370 57.370 57.447 -0.077 RESID 55 (D): CB 40.960 40.960 40.867 0.093 RESID 55 (D): H 8.500 8.500 8.254 0.246 RESID 56 (K): N 118.010 118.010 119.925 -1.915 RESID 56 (K): HA 3.940 3.940 4.027 -0.087 RESID 56 (K): CA 59.760 59.760 59.374 0.386 RESID 56 (K): CB 32.510 32.510 32.709 -0.199 RESID 56 (K): H 7.970 7.970 7.370 0.600 RESID 57 (V): N 119.390 119.390 120.540 -1.150 RESID 57 (V): HA 3.710 3.710 3.800 -0.090 RESID 57 (V): CA 66.040 66.040 66.463 -0.423 RESID 57 (V): CB 32.100 32.100 31.855 0.244 RESID 57 (V): H 7.310 7.310 8.497 -1.187 RESID 58 (M): N 116.040 116.040 115.999 0.041 RESID 58 (M): HA 4.120 4.120 4.152 -0.032 RESID 58 (M): CA 57.430 57.430 57.574 -0.144 RESID 58 (M): CB 31.260 31.260 31.482 -0.222 RESID 58 (M): H 8.370 8.370 8.234 0.136 RESID 59 (K): N 118.900 118.900 119.760 -0.860 RESID 59 (K): HA 4.070 4.070 4.122 -0.052 RESID 59 (K): CA 59.130 59.130 58.630 0.500 RESID 59 (K): CB 32.390 32.390 32.350 0.040 RESID 59 (K): H 8.600 8.600 7.845 0.755 RESID 60 (E): N 119.880 119.880 120.246 -0.366 RESID 60 (E): HA 4.040 4.040 4.054 -0.014 RESID 60 (E): CA 59.530 59.530 59.641 -0.111 RESID 60 (E): CB 28.550 28.550 29.776 -1.226 RESID 60 (E): H 7.430 7.430 7.985 -0.555 RESID 61 (L): N 116.900 116.900 116.917 -0.017 RESID 61 (L): HA 3.940 3.940 4.135 -0.195 RESID 61 (L): CA 57.210 57.210 57.216 -0.006 RESID 61 (L): CB 40.530 40.530 41.635 -1.105 RESID 61 (L): H 7.600 7.600 7.515 0.085 RESID 62 (D): N 115.990 115.990 118.352 -2.362 RESID 62 (D): HA 4.470 4.470 4.259 0.211 RESID 62 (D): CA 56.120 56.120 57.142 -1.022 RESID 62 (D): CB 41.530 41.530 41.002 0.527 RESID 62 (D): H 7.590 7.590 7.767 -0.177 RESID 63 (E): N 118.920 118.920 117.251 1.669 RESID 63 (E): HA 4.110 4.110 4.295 -0.185 RESID 63 (E): CA 58.030 58.030 57.987 0.043 RESID 63 (E): CB 30.000 30.000 29.745 0.255 RESID 63 (E): H 8.120 8.120 7.711 0.409 RESID 64 (N): N 117.750 117.750 118.185 -0.435 RESID 64 (N): HA 5.170 5.170 4.914 0.256 RESID 64 (N): CA 51.870 51.870 52.960 -1.090 RESID 64 (N): CB 38.610 38.610 38.416 0.194 RESID 64 (N): H 7.730 7.730 7.631 0.099 RESID 65 (G): N 107.100 107.100 109.438 -2.338 RESID 65 (G): CA 47.880 47.880 47.126 0.754 RESID 65 (G): H 7.750 7.750 7.916 -0.166 RESID 66 (D): N 115.630 115.630 120.077 -4.447 RESID 66 (D): HA 4.830 4.830 4.745 0.085 RESID 66 (D): CA 54.050 54.050 54.037 0.013 RESID 66 (D): CB 40.560 40.560 41.230 -0.670 RESID 66 (D): H 8.320 8.320 8.307 0.013 RESID 67 (G): N 109.240 109.240 108.367 0.873 RESID 67 (G): CA 44.790 44.790 45.353 -0.563 RESID 67 (G): H 8.260 8.260 7.656 0.604 RESID 68 (E): N 117.540 117.540 116.810 0.730 RESID 68 (E): HA 5.250 5.250 4.888 0.362 RESID 68 (E): CA 54.970 54.970 55.579 -0.609 RESID 68 (E): CB 33.890 33.890 33.995 -0.105 RESID 68 (E): H 8.500 8.500 8.103 0.397 RESID 69 (V): N 115.550 115.550 118.267 -2.717 RESID 69 (V): HA 4.960 4.960 4.681 0.279 RESID 69 (V): CA 59.070 59.070 59.409 -0.339 RESID 69 (V): CB 35.010 35.010 34.971 0.039 RESID 69 (V): H 9.190 9.190 8.691 0.499 RESID 70 (D): N 121.130 121.130 120.382 0.748 RESID 70 (D): HA 5.560 5.560 5.174 0.386 RESID 70 (D): CA 51.000 51.000 53.031 -2.031 RESID 70 (D): CB 42.670 42.670 42.053 0.616 RESID 70 (D): H 8.320 8.320 8.266 0.054 RESID 71 (F): N 119.290 119.290 120.385 -1.095 RESID 71 (F): HA 3.470 3.470 4.286 -0.816 RESID 71 (F): CA 61.460 61.460 62.625 -1.165 RESID 71 (F): CB 40.230 40.230 39.841 0.389 RESID 71 (F): H 9.480 9.480 8.778 0.702 RESID 72 (Q): N 116.810 116.810 119.030 -2.220 RESID 72 (Q): HA 3.410 3.410 4.093 -0.683 RESID 72 (Q): CA 60.650 60.650 59.028 1.622 RESID 72 (Q): CB 28.730 28.730 27.832 0.898 RESID 72 (Q): H 8.140 8.140 8.817 -0.677 RESID 73 (E): N 119.590 119.590 119.153 0.437 RESID 73 (E): HA 3.960 3.960 4.144 -0.184 RESID 73 (E): CA 59.130 59.130 58.490 0.640 RESID 73 (E): CB 30.190 30.190 29.704 0.486 RESID 73 (E): H 8.260 8.260 9.329 -1.069 RESID 74 (Y): N 122.520 122.520 122.241 0.279 RESID 74 (Y): HA 4.330 4.330 4.134 0.196 RESID 74 (Y): CA 60.120 60.120 61.367 -1.247 RESID 74 (Y): CB 36.710 36.710 38.474 -1.764 RESID 74 (Y): H 8.240 8.240 8.328 -0.088 RESID 75 (V): N 120.300 120.300 117.057 3.243 RESID 75 (V): HA 2.650 2.650 3.286 -0.636 RESID 75 (V): CA 66.880 66.880 66.190 0.690 RESID 75 (V): CB 30.430 30.430 30.815 -0.385 RESID 75 (V): H 7.980 7.980 8.250 -0.270 RESID 76 (V): N 119.180 119.180 120.434 -1.254 RESID 76 (V): HA 3.330 3.330 3.607 -0.277 RESID 76 (V): CA 66.650 66.650 66.419 0.231 RESID 76 (V): CB 31.590 31.590 31.293 0.297 RESID 76 (V): H 7.560 7.560 7.665 -0.105 RESID 77 (L): N 121.440 121.440 119.983 1.457 RESID 77 (L): HA 4.140 4.140 3.987 0.153 RESID 77 (L): CA 58.180 58.180 58.273 -0.093 RESID 77 (L): CB 41.950 41.950 41.509 0.441 RESID 77 (L): H 7.740 7.740 7.587 0.153 RESID 78 (V): N 119.220 119.220 115.003 4.217 RESID 78 (V): HA 3.440 3.440 3.624 -0.184 RESID 78 (V): CA 67.130 67.130 64.668 2.462 RESID 78 (V): CB 31.310 31.310 30.400 0.910 RESID 78 (V): H 8.320 8.320 7.129 1.191 RESID 79 (A): N 124.780 124.780 122.491 2.289 RESID 79 (A): HA 4.010 4.010 4.121 -0.111 RESID 79 (A): CA 55.860 55.860 54.078 1.782 RESID 79 (A): CB 17.960 17.960 18.270 -0.310 RESID 79 (A): H 9.000 9.000 8.070 0.930 RESID 80 (A): N 121.760 121.760 121.273 0.487 RESID 80 (A): HA 3.920 3.920 4.024 -0.104 RESID 80 (A): CA 55.170 55.170 54.576 0.594 RESID 80 (A): CB 17.480 17.480 18.325 -0.845 RESID 80 (A): H 8.240 8.240 8.020 0.220 RESID 81 (L): N 118.310 118.310 117.345 0.965 RESID 81 (L): HA 3.650 3.650 4.113 -0.463 RESID 81 (L): CA 57.310 57.310 57.289 0.021 RESID 81 (L): CB 40.650 40.650 41.970 -1.320 RESID 81 (L): H 7.920 7.920 7.475 0.445 RESID 82 (T): N 116.240 116.240 115.589 0.651 RESID 82 (T): HA 3.710 3.710 4.034 -0.324 RESID 82 (T): CA 68.770 68.770 66.331 2.439 RESID 82 (T): CB 67.420 67.420 68.614 -1.194 RESID 82 (T): H 8.120 8.120 7.809 0.311 RESID 83 (V): N 120.000 120.000 112.877 7.123 RESID 83 (V): HA 3.030 3.030 3.706 -0.676 RESID 83 (V): CA 64.950 64.950 60.830 4.120 RESID 83 (V): CB 30.850 30.850 30.811 0.039 RESID 83 (V): H 7.780 7.780 7.334 0.446 RESID 87 (N): N 124.810 124.810 117.486 7.324 RESID 87 (N): HA 4.230 4.230 4.169 0.061 RESID 87 (N): CA 56.030 56.030 54.187 1.843 RESID 87 (N): CB 38.270 38.270 38.072 0.198 RESID 87 (N): H 9.130 9.130 7.642 1.488 RESID 88 (F): N 120.680 120.680 114.092 6.588 RESID 88 (F): HA 4.090 4.090 4.084 0.006 RESID 88 (F): CA 60.830 60.830 59.260 1.570 RESID 88 (F): CB 39.310 39.310 38.831 0.479 RESID 88 (F): H 8.650 8.650 7.300 1.350 RESID 89 (F): N 112.580 112.580 114.243 -1.663 RESID 89 (F): HA 3.800 3.800 4.757 -0.957 RESID 89 (F): CA 58.910 58.910 57.272 1.638 RESID 89 (F): CB 38.880 38.880 40.713 -1.833 RESID 89 (F): H 7.410 7.410 7.209 0.201 RESID 90 (W): N 118.690 118.690 122.176 -3.486 RESID 90 (W): HA 4.590 4.590 4.678 -0.088 RESID 90 (W): CA 56.300 56.300 56.650 -0.350 RESID 90 (W): CB 31.180 31.180 27.602 3.579 RESID 90 (W): H 7.370 7.370 8.284 -0.914 RESID 91 (E): N 121.380 121.380 119.513 1.867 RESID 91 (E): HA 4.340 4.340 4.443 -0.103 RESID 91 (E): CA 56.470 56.470 56.597 -0.127 RESID 91 (E): CB 30.430 30.430 30.592 -0.162 RESID 91 (E): H 7.820 7.820 8.122 -0.302 RESID 92 (N): N 120.640 120.640 123.558 -2.918 RESID 92 (N): HA 4.800 4.800 4.723 0.077 RESID 92 (N): CA 53.540 53.540 53.675 -0.135 RESID 92 (N): CB 38.980 38.980 38.639 0.341 RESID 92 (N): H 8.560 8.560 8.755 -0.195 N HA C CA CB H RESID 3 (E): 0.685 0.112 ----- 0.300 -0.666 0.421 RESID 4 (L): 1.392 0.041 ----- 0.204 0.716 0.780 RESID 5 (E): 1.548 -0.676 ----- -0.007 -0.100 0.061 RESID 6 (T): -0.196 -0.105 ----- 0.225 0.062 0.479 RESID 7 (A): -0.412 0.086 ----- 0.750 -0.437 -0.262 RESID 8 (M): -2.012 0.739 ----- -1.055 -2.270 -0.125 RESID 9 (E): 1.253 0.120 ----- 0.472 -0.849 0.982 RESID 10 (T): 5.800 -0.200 ----- 2.200 -1.111 0.533 RESID 11 (L): -0.173 -0.243 ----- 2.256 0.654 0.416 RESID 12 (I): 2.051 -0.281 ----- 0.826 0.944 0.938 RESID 13 (N): 1.421 -0.012 ----- 0.457 -0.628 1.076 RESID 14 (V): 3.706 0.132 ----- 1.923 1.196 1.374 RESID 15 (F): -1.393 0.248 ----- 1.544 0.620 0.035 RESID 16 (H): 0.928 0.969 ----- -3.392 0.140 1.034 RESID 17 (A): 0.349 -0.360 ----- 1.152 -0.997 1.128 RESID 18 (H): -2.737 -0.053 ----- 1.781 0.824 0.360 RESID 19 (S): ----- -0.001 ----- 0.574 -1.287 ----- RESID 20 (G): -6.403 ----- ----- 0.060 ----- -0.472 RESID 21 (K): -2.638 -0.336 ----- 2.352 1.008 -0.383 RESID 22 (E): -7.039 0.316 ----- -2.782 1.894 -0.698 RESID 23 (G): -3.061 ----- ----- -0.661 ----- -0.215 RESID 24 (D): 2.486 -0.341 ----- 0.165 0.354 0.018 RESID 25 (K): -0.901 -0.013 ----- -1.476 -0.756 -0.269 RESID 26 (Y): 2.113 0.687 ----- -1.953 -0.676 0.142 RESID 27 (K): 1.907 0.555 ----- -0.088 1.898 0.315 RESID 28 (L): 0.684 0.058 ----- -1.136 0.761 0.919 RESID 29 (S): 2.303 0.546 ----- -2.145 0.432 0.317 RESID 30 (K): 0.845 -0.246 ----- 1.622 -0.956 0.352 RESID 31 (K): 0.581 0.276 ----- -0.231 0.730 0.957 RESID 32 (E): 2.461 0.005 ----- -0.576 0.135 -0.804 RESID 33 (L): 0.036 -0.076 ----- 0.081 -1.549 0.586 RESID 34 (K): 0.571 -0.145 ----- 0.165 -0.356 0.137 RESID 35 (E): -0.961 0.018 ----- 0.427 -0.651 -0.273 RESID 36 (L): 1.476 -0.189 ----- 1.172 1.104 1.071 RESID 37 (L): 5.375 -0.498 ----- 0.448 0.319 1.108 RESID 38 (Q): -4.518 -0.323 ----- 0.307 0.244 0.087 RESID 39 (T): -5.809 0.100 ----- -1.145 0.784 -0.404 RESID 40 (E): -2.712 0.473 ----- -1.613 0.396 1.204 RESID 41 (L): -0.598 0.587 ----- -0.563 0.933 -0.037 RESID 42 (S): -4.973 -0.465 ----- 0.222 -0.333 -0.687 RESID 43 (G): 4.924 ----- ----- -0.653 ----- 0.886 RESID 44 (F): 7.067 0.113 ----- -1.976 -2.443 0.771 RESID 45 (L): -2.965 -0.540 ----- 0.029 -0.486 0.497 RESID 46 (D): -0.642 0.327 ----- -1.764 1.075 -0.552 RESID 47 (A): 2.426 0.273 ----- -0.807 1.636 0.059 RESID 48 (Q): -1.850 -0.475 ----- 1.296 0.408 -0.072 RESID 49 (K): 3.196 -0.159 ----- -0.930 -1.921 -0.415 RESID 50 (D): -5.465 -0.041 ----- -2.439 -0.045 -0.622 RESID 51 (V): -1.459 0.239 ----- -0.759 0.538 -1.003 RESID 52 (D): -0.217 -0.006 ----- -0.058 0.055 -0.157 RESID 53 (A): -0.020 -0.218 ----- -0.331 -0.136 -0.978 RESID 54 (V): -1.332 -0.035 ----- -0.799 0.375 -0.268 RESID 55 (D): 1.026 -0.072 ----- -0.077 0.093 0.246 RESID 56 (K): -1.915 -0.087 ----- 0.386 -0.199 0.600 RESID 57 (V): -1.150 -0.090 ----- -0.423 0.244 -1.187 RESID 58 (M): 0.041 -0.032 ----- -0.144 -0.222 0.136 RESID 59 (K): -0.860 -0.052 ----- 0.500 0.040 0.755 RESID 60 (E): -0.366 -0.014 ----- -0.111 -1.226 -0.555 RESID 61 (L): -0.017 -0.195 ----- -0.006 -1.105 0.085 RESID 62 (D): -2.362 0.211 ----- -1.022 0.527 -0.177 RESID 63 (E): 1.669 -0.185 ----- 0.043 0.255 0.409 RESID 64 (N): -0.435 0.256 ----- -1.090 0.194 0.099 RESID 65 (G): -2.338 ----- ----- 0.754 ----- -0.166 RESID 66 (D): -4.447 0.085 ----- 0.013 -0.670 0.013 RESID 67 (G): 0.873 ----- ----- -0.563 ----- 0.604 RESID 68 (E): 0.730 0.362 ----- -0.609 -0.105 0.397 RESID 69 (V): -2.717 0.279 ----- -0.339 0.039 0.499 RESID 70 (D): 0.748 0.386 ----- -2.031 0.616 0.054 RESID 71 (F): -1.095 -0.816 ----- -1.165 0.389 0.702 RESID 72 (Q): -2.220 -0.683 ----- 1.622 0.898 -0.677 RESID 73 (E): 0.437 -0.184 ----- 0.640 0.486 -1.069 RESID 74 (Y): 0.279 0.196 ----- -1.247 -1.764 -0.088 RESID 75 (V): 3.243 -0.636 ----- 0.690 -0.385 -0.270 RESID 76 (V): -1.254 -0.277 ----- 0.231 0.297 -0.105 RESID 77 (L): 1.457 0.153 ----- -0.093 0.441 0.153 RESID 78 (V): 4.217 -0.184 ----- 2.462 0.910 1.191 RESID 79 (A): 2.289 -0.111 ----- 1.782 -0.310 0.930 RESID 80 (A): 0.487 -0.104 ----- 0.594 -0.845 0.220 RESID 81 (L): 0.965 -0.463 ----- 0.021 -1.320 0.445 RESID 82 (T): 0.651 -0.324 ----- 2.439 -1.194 0.311 RESID 83 (V): 7.123 -0.676 ----- 4.120 0.039 0.446 RESID 87 (N): 7.324 0.061 ----- 1.843 0.198 1.488 RESID 88 (F): 6.588 0.006 ----- 1.570 0.479 1.350 RESID 89 (F): -1.663 -0.957 ----- 1.638 -1.833 0.201 RESID 90 (W): -3.486 -0.088 ----- -0.350 3.579 -0.914 RESID 91 (E): 1.867 -0.103 ----- -0.127 -0.162 -0.302 RESID 92 (N): -2.918 0.077 ----- -0.135 0.341 -0.195 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 87 Average Difference: -0.142 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 93 Average Difference: 0.015 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 88 Average Difference: -0.053 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 83 Average Difference: -0.009 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 87 Average Difference: -0.201 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.617 2.103 RESID 2 (S): HA 4.690 4.690 4.706 -0.016 RESID 2 (S): CA 57.270 57.270 56.533 0.737 RESID 2 (S): CB 65.140 65.140 65.512 -0.372 RESID 2 (S): H 9.270 9.270 8.340 0.930 RESID 3 (E): N 122.920 122.920 127.159 -4.239 RESID 3 (E): HA 4.120 4.120 4.105 0.015 RESID 3 (E): CA 60.490 60.490 59.538 0.952 RESID 3 (E): CB 28.970 28.970 29.619 -0.649 RESID 3 (E): H 9.260 9.260 9.045 0.215 RESID 4 (L): N 121.140 121.140 116.326 4.814 RESID 4 (L): HA 4.040 4.040 4.168 -0.128 RESID 4 (L): CA 58.060 58.060 57.908 0.152 RESID 4 (L): CB 42.190 42.190 41.471 0.719 RESID 4 (L): H 8.920 8.920 7.501 1.419 RESID 5 (E): N 118.710 118.710 120.299 -1.589 RESID 5 (E): HA 3.280 3.280 4.049 -0.769 RESID 5 (E): CA 59.670 59.670 59.299 0.371 RESID 5 (E): CB 29.150 29.150 29.445 -0.295 RESID 5 (E): H 7.880 7.880 8.018 -0.138 RESID 6 (T): N 116.050 116.050 115.829 0.221 RESID 6 (T): HA 4.020 4.020 4.080 -0.060 RESID 6 (T): CA 66.580 66.580 66.168 0.412 RESID 6 (T): CB 68.620 68.620 68.336 0.284 RESID 6 (T): H 8.440 8.440 7.586 0.854 RESID 7 (A): N 125.840 125.840 125.002 0.838 RESID 7 (A): HA 4.280 4.280 4.025 0.255 RESID 7 (A): CA 55.600 55.600 55.128 0.472 RESID 7 (A): CB 18.070 18.070 18.270 -0.200 RESID 7 (A): H 8.320 8.320 7.459 0.861 RESID 8 (M): N 115.330 115.330 117.118 -1.788 RESID 8 (M): HA 4.860 4.860 4.149 0.711 RESID 8 (M): CA 56.510 56.510 57.042 -0.532 RESID 8 (M): CB 28.930 28.930 30.809 -1.879 RESID 8 (M): H 8.150 8.150 7.619 0.531 RESID 9 (E): N 120.410 120.410 119.083 1.327 RESID 9 (E): HA 4.160 4.160 3.960 0.200 RESID 9 (E): CA 59.950 59.950 59.721 0.229 RESID 9 (E): CB 28.820 28.820 29.639 -0.819 RESID 9 (E): H 8.760 8.760 7.805 0.955 RESID 10 (T): N 118.820 118.820 112.984 5.836 RESID 10 (T): HA 4.130 4.130 4.350 -0.220 RESID 10 (T): CA 67.180 67.180 65.222 1.958 RESID 10 (T): CB 67.770 67.770 68.813 -1.043 RESID 10 (T): H 8.510 8.510 7.867 0.643 RESID 11 (L): N 121.840 121.840 122.728 -0.888 RESID 11 (L): HA 4.080 4.080 4.284 -0.204 RESID 11 (L): CA 60.250 60.250 58.162 2.088 RESID 11 (L): CB 41.900 41.900 41.077 0.823 RESID 11 (L): H 8.380 8.380 7.485 0.895 RESID 12 (I): N 121.310 121.310 118.495 2.815 RESID 12 (I): HA 3.540 3.540 3.584 -0.044 RESID 12 (I): CA 66.120 66.120 65.673 0.447 RESID 12 (I): CB 38.340 38.340 36.965 1.375 RESID 12 (I): H 8.520 8.520 7.981 0.539 RESID 13 (N): N 120.570 120.570 117.555 3.015 RESID 13 (N): HA 4.370 4.370 4.421 -0.051 RESID 13 (N): CA 56.540 56.540 56.066 0.474 RESID 13 (N): CB 37.910 37.910 38.180 -0.270 RESID 13 (N): H 8.700 8.700 7.753 0.947 RESID 14 (V): N 122.040 122.040 119.644 2.396 RESID 14 (V): HA 3.880 3.880 3.668 0.212 RESID 14 (V): CA 66.510 66.510 66.106 0.404 RESID 14 (V): CB 31.820 31.820 31.845 -0.024 RESID 14 (V): H 8.900 8.900 7.556 1.344 RESID 15 (F): N 120.410 120.410 119.913 0.497 RESID 15 (F): HA 3.580 3.580 4.007 -0.427 RESID 15 (F): CA 62.380 62.380 61.171 1.209 RESID 15 (F): CB 39.430 39.430 39.282 0.148 RESID 15 (F): H 7.490 7.490 7.248 0.242 RESID 16 (H): N 118.200 118.200 119.216 -1.016 RESID 16 (H): HA 5.220 5.220 4.450 0.770 RESID 16 (H): CA 55.330 55.330 57.718 -2.388 RESID 16 (H): CB 30.180 30.180 29.843 0.337 RESID 16 (H): H 9.280 9.280 8.409 0.871 RESID 17 (A): N 121.060 121.060 121.906 -0.846 RESID 17 (A): HA 3.830 3.830 3.911 -0.081 RESID 17 (A): CA 54.430 54.430 53.839 0.591 RESID 17 (A): CB 17.530 17.530 19.016 -1.486 RESID 17 (A): H 8.180 8.180 7.429 0.751 RESID 18 (H): N 112.580 112.580 114.626 -2.046 RESID 18 (H): HA 4.380 4.380 4.599 -0.219 RESID 18 (H): CA 56.430 56.430 54.057 2.373 RESID 18 (H): CB 30.950 30.950 30.847 0.103 RESID 18 (H): H 7.410 7.410 7.599 -0.189 RESID 19 (S): HA 4.100 4.100 4.193 -0.093 RESID 19 (S): CA 60.250 60.250 58.703 1.547 RESID 19 (S): CB 61.700 61.700 63.262 -1.562 RESID 20 (G): N 106.830 106.830 114.758 -7.928 RESID 20 (G): CA 45.150 45.150 45.399 -0.249 RESID 20 (G): H 8.260 8.260 8.551 -0.291 RESID 21 (K): N 120.310 120.310 122.276 -1.966 RESID 21 (K): HA 3.970 3.970 4.506 -0.536 RESID 21 (K): CA 58.500 58.500 56.567 1.933 RESID 21 (K): CB 32.700 32.700 33.220 -0.520 RESID 21 (K): H 7.670 7.670 8.410 -0.740 RESID 22 (E): N 117.240 117.240 119.737 -2.497 RESID 22 (E): HA 4.430 4.430 4.210 0.220 RESID 22 (E): CA 55.320 55.320 57.674 -2.354 RESID 22 (E): CB 31.150 31.150 30.005 1.145 RESID 22 (E): H 7.870 7.870 8.592 -0.722 RESID 23 (G): N 107.910 107.910 106.195 1.715 RESID 23 (G): CA 45.860 45.860 44.912 0.948 RESID 23 (G): H 8.110 8.110 8.401 -0.291 RESID 24 (D): N 122.900 122.900 121.907 0.993 RESID 24 (D): HA 4.550 4.550 5.003 -0.453 RESID 24 (D): CA 53.490 53.490 53.257 0.233 RESID 24 (D): CB 42.360 42.360 40.783 1.577 RESID 24 (D): H 8.180 8.180 8.093 0.087 RESID 25 (K): N 124.810 124.810 122.910 1.900 RESID 25 (K): HA 4.090 4.090 4.092 -0.002 RESID 25 (K): CA 57.380 57.380 59.270 -1.890 RESID 25 (K): CB 31.950 31.950 32.652 -0.702 RESID 25 (K): H 8.440 8.440 8.628 -0.188 RESID 26 (Y): N 117.200 117.200 114.819 2.381 RESID 26 (Y): HA 5.120 5.120 4.390 0.730 RESID 26 (Y): CA 57.350 57.350 59.835 -2.485 RESID 26 (Y): CB 37.670 37.670 37.594 0.076 RESID 26 (Y): H 8.490 8.490 8.474 0.016 RESID 27 (K): N 118.320 118.320 116.081 2.239 RESID 27 (K): HA 5.480 5.480 4.965 0.515 RESID 27 (K): CA 53.760 53.760 53.825 -0.066 RESID 27 (K): CB 37.420 37.420 36.734 0.686 RESID 27 (K): H 7.870 7.870 7.858 0.012 RESID 28 (L): N 121.530 121.530 120.551 0.979 RESID 28 (L): HA 4.720 4.720 4.671 0.049 RESID 28 (L): CA 52.720 52.720 54.505 -1.785 RESID 28 (L): CB 46.380 46.380 45.725 0.655 RESID 28 (L): H 8.840 8.840 8.075 0.765 RESID 29 (S): N 120.620 120.620 116.413 4.207 RESID 29 (S): HA 5.040 5.040 4.638 0.402 RESID 29 (S): CA 57.850 57.850 58.642 -0.792 RESID 29 (S): CB 64.240 64.240 64.292 -0.052 RESID 29 (S): H 8.940 8.940 8.645 0.295 RESID 30 (K): N 124.390 124.390 122.095 2.295 RESID 30 (K): HA 3.860 3.860 4.149 -0.289 RESID 30 (K): CA 61.460 61.460 59.950 1.510 RESID 30 (K): CB 31.820 31.820 32.709 -0.889 RESID 30 (K): H 8.810 8.810 8.885 -0.075 RESID 31 (K): N 120.250 120.250 119.366 0.884 RESID 31 (K): HA 4.170 4.170 3.987 0.183 RESID 31 (K): CA 59.290 59.290 59.220 0.070 RESID 31 (K): CB 32.470 32.470 31.336 1.134 RESID 31 (K): H 8.740 8.740 7.641 1.099 RESID 32 (E): N 121.570 121.570 119.328 2.242 RESID 32 (E): HA 4.080 4.080 4.148 -0.068 RESID 32 (E): CA 58.280 58.280 58.396 -0.116 RESID 32 (E): CB 29.240 29.240 28.756 0.484 RESID 32 (E): H 7.790 7.790 8.331 -0.541 RESID 33 (L): N 121.720 121.720 121.819 -0.099 RESID 33 (L): HA 4.000 4.000 4.134 -0.134 RESID 33 (L): CA 57.190 57.190 57.328 -0.138 RESID 33 (L): CB 40.480 40.480 42.078 -1.598 RESID 33 (L): H 8.890 8.890 8.005 0.885 RESID 34 (K): N 120.420 120.420 119.519 0.901 RESID 34 (K): HA 3.620 3.620 3.896 -0.276 RESID 34 (K): CA 60.840 60.840 60.402 0.438 RESID 34 (K): CB 31.750 31.750 32.265 -0.515 RESID 34 (K): H 8.420 8.420 8.014 0.406 RESID 35 (E): N 117.260 117.260 117.974 -0.714 RESID 35 (E): HA 4.070 4.070 4.130 -0.060 RESID 35 (E): CA 59.250 59.250 58.208 1.042 RESID 35 (E): CB 29.050 29.050 29.836 -0.786 RESID 35 (E): H 7.220 7.220 7.498 -0.278 RESID 36 (L): N 122.740 122.740 121.736 1.004 RESID 36 (L): HA 3.730 3.730 3.927 -0.197 RESID 36 (L): CA 59.220 59.220 58.067 1.153 RESID 36 (L): CB 42.200 42.200 41.471 0.729 RESID 36 (L): H 8.330 8.330 7.429 0.901 RESID 37 (L): N 120.360 120.360 115.302 5.058 RESID 37 (L): HA 3.680 3.680 4.275 -0.595 RESID 37 (L): CA 58.270 58.270 57.920 0.350 RESID 37 (L): CB 41.500 41.500 41.177 0.323 RESID 37 (L): H 8.790 8.790 7.611 1.179 RESID 38 (Q): N 113.560 113.560 117.940 -4.380 RESID 38 (Q): HA 3.720 3.720 4.046 -0.326 RESID 38 (Q): CA 58.680 58.680 58.409 0.271 RESID 38 (Q): CB 28.760 28.760 28.278 0.482 RESID 38 (Q): H 8.100 8.100 7.867 0.233 RESID 39 (T): N 109.810 109.810 115.343 -5.533 RESID 39 (T): HA 4.280 4.280 4.209 0.071 RESID 39 (T): CA 64.510 64.510 65.371 -0.861 RESID 39 (T): CB 69.740 69.740 69.010 0.730 RESID 39 (T): H 7.690 7.690 7.687 0.003 RESID 40 (E): N 118.480 118.480 121.335 -2.855 RESID 40 (E): HA 4.730 4.730 4.266 0.464 RESID 40 (E): CA 56.690 56.690 58.529 -1.839 RESID 40 (E): CB 30.090 30.090 29.932 0.158 RESID 40 (E): H 9.000 9.000 7.744 1.256 RESID 41 (L): N 120.000 120.000 120.535 -0.535 RESID 41 (L): HA 5.150 5.150 4.608 0.542 RESID 41 (L): CA 53.240 53.240 53.973 -0.733 RESID 41 (L): CB 42.250 42.250 41.575 0.675 RESID 41 (L): H 7.890 7.890 8.182 -0.292 RESID 42 (S): N 112.560 112.560 116.910 -4.350 RESID 42 (S): HA 3.840 3.840 4.377 -0.537 RESID 42 (S): CA 61.610 61.610 60.255 1.355 RESID 42 (S): CB 62.780 62.780 63.038 -0.258 RESID 42 (S): H 6.890 6.890 7.631 -0.741 RESID 43 (G): N 114.540 114.540 109.847 4.693 RESID 43 (G): CA 46.660 46.660 47.261 -0.601 RESID 43 (G): H 9.310 9.310 7.995 1.315 RESID 44 (F): N 125.000 125.000 119.185 5.815 RESID 44 (F): HA 4.580 4.580 4.473 0.107 RESID 44 (F): CA 57.610 57.610 59.881 -2.271 RESID 44 (F): CB 36.460 36.460 38.855 -2.396 RESID 44 (F): H 8.400 8.400 7.577 0.823 RESID 45 (L): N 116.880 116.880 120.669 -3.789 RESID 45 (L): HA 3.510 3.510 4.031 -0.521 RESID 45 (L): CA 57.240 57.240 57.585 -0.345 RESID 45 (L): CB 41.520 41.520 41.747 -0.227 RESID 45 (L): H 8.550 8.550 7.775 0.775 RESID 46 (D): N 119.260 119.260 121.280 -2.020 RESID 46 (D): HA 4.720 4.720 4.447 0.273 RESID 46 (D): CA 55.130 55.130 56.813 -1.683 RESID 46 (D): CB 41.460 41.460 40.232 1.228 RESID 46 (D): H 7.460 7.460 8.119 -0.659 RESID 47 (A): N 124.850 124.850 121.644 3.206 RESID 47 (A): HA 4.540 4.540 4.321 0.219 RESID 47 (A): CA 50.690 50.690 52.126 -1.436 RESID 47 (A): CB 18.790 18.790 17.746 1.044 RESID 47 (A): H 7.620 7.620 7.504 0.116 RESID 48 (Q): N 116.830 116.830 116.958 -0.128 RESID 48 (Q): HA 3.800 3.800 4.328 -0.528 RESID 48 (Q): CA 57.150 57.150 56.793 0.357 RESID 48 (Q): CB 29.810 29.810 29.265 0.545 RESID 48 (Q): H 7.740 7.740 7.134 0.606 RESID 49 (K): N 121.570 121.570 120.841 0.729 RESID 49 (K): HA 4.120 4.120 4.467 -0.347 RESID 49 (K): CA 55.830 55.830 56.760 -0.930 RESID 49 (K): CB 31.050 31.050 34.492 -3.442 RESID 49 (K): H 7.790 7.790 8.294 -0.504 RESID 50 (D): N 118.910 118.910 123.043 -4.133 RESID 50 (D): HA 4.690 4.690 4.662 0.028 RESID 50 (D): CA 51.830 51.830 54.218 -2.388 RESID 50 (D): CB 39.950 39.950 39.363 0.587 RESID 50 (D): H 7.480 7.480 8.397 -0.917 RESID 51 (V): N 122.060 122.060 122.796 -0.736 RESID 51 (V): HA 3.900 3.900 3.681 0.219 RESID 51 (V): CA 64.730 64.730 65.210 -0.480 RESID 51 (V): CB 31.950 31.950 31.300 0.650 RESID 51 (V): H 7.820 7.820 8.804 -0.984 RESID 52 (D): N 120.090 120.090 120.422 -0.332 RESID 52 (D): HA 4.380 4.380 4.528 -0.148 RESID 52 (D): CA 57.260 57.260 57.193 0.067 RESID 52 (D): CB 40.580 40.580 40.246 0.334 RESID 52 (D): H 8.190 8.190 7.902 0.288 RESID 53 (A): N 122.110 122.110 123.314 -1.204 RESID 53 (A): HA 4.040 4.040 4.157 -0.117 RESID 53 (A): CA 54.600 54.600 54.949 -0.349 RESID 53 (A): CB 18.680 18.680 18.318 0.362 RESID 53 (A): H 7.620 7.620 7.633 -0.013 RESID 54 (V): N 118.070 118.070 117.264 0.806 RESID 54 (V): HA 3.420 3.420 3.606 -0.186 RESID 54 (V): CA 66.340 66.340 65.943 0.397 RESID 54 (V): CB 32.010 32.010 31.673 0.337 RESID 54 (V): H 7.380 7.380 7.627 -0.247 RESID 55 (D): N 119.590 119.590 118.133 1.457 RESID 55 (D): HA 4.310 4.310 4.538 -0.228 RESID 55 (D): CA 57.370 57.370 55.795 1.575 RESID 55 (D): CB 40.960 40.960 40.816 0.144 RESID 55 (D): H 8.500 8.500 7.713 0.787 RESID 56 (K): N 118.010 118.010 120.909 -2.899 RESID 56 (K): HA 3.940 3.940 4.093 -0.153 RESID 56 (K): CA 59.760 59.760 59.449 0.311 RESID 56 (K): CB 32.510 32.510 32.556 -0.046 RESID 56 (K): H 7.970 7.970 7.713 0.257 RESID 57 (V): N 119.390 119.390 120.034 -0.644 RESID 57 (V): HA 3.710 3.710 3.916 -0.206 RESID 57 (V): CA 66.040 66.040 65.394 0.646 RESID 57 (V): CB 32.100 32.100 31.604 0.496 RESID 57 (V): H 7.310 7.310 7.699 -0.389 RESID 58 (M): N 116.040 116.040 116.731 -0.691 RESID 58 (M): HA 4.120 4.120 4.135 -0.015 RESID 58 (M): CA 57.430 57.430 58.188 -0.757 RESID 58 (M): CB 31.260 31.260 31.345 -0.085 RESID 58 (M): H 8.370 8.370 7.598 0.772 RESID 59 (K): N 118.900 118.900 119.439 -0.539 RESID 59 (K): HA 4.070 4.070 4.107 -0.037 RESID 59 (K): CA 59.130 59.130 58.975 0.155 RESID 59 (K): CB 32.390 32.390 32.174 0.216 RESID 59 (K): H 8.600 8.600 7.801 0.799 RESID 60 (E): N 119.880 119.880 120.053 -0.173 RESID 60 (E): HA 4.040 4.040 4.023 0.017 RESID 60 (E): CA 59.530 59.530 59.438 0.092 RESID 60 (E): CB 28.550 28.550 29.646 -1.096 RESID 60 (E): H 7.430 7.430 7.769 -0.339 RESID 61 (L): N 116.900 116.900 117.422 -0.522 RESID 61 (L): HA 3.940 3.940 4.019 -0.079 RESID 61 (L): CA 57.210 57.210 57.604 -0.394 RESID 61 (L): CB 40.530 40.530 41.253 -0.723 RESID 61 (L): H 7.600 7.600 7.502 0.098 RESID 62 (D): N 115.990 115.990 118.519 -2.529 RESID 62 (D): HA 4.470 4.470 4.263 0.207 RESID 62 (D): CA 56.120 56.120 57.003 -0.883 RESID 62 (D): CB 41.530 41.530 40.817 0.713 RESID 62 (D): H 7.590 7.590 7.698 -0.108 RESID 63 (E): N 118.920 118.920 116.683 2.237 RESID 63 (E): HA 4.110 4.110 4.257 -0.147 RESID 63 (E): CA 58.030 58.030 58.069 -0.039 RESID 63 (E): CB 30.000 30.000 29.619 0.381 RESID 63 (E): H 8.120 8.120 7.678 0.442 RESID 64 (N): N 117.750 117.750 118.040 -0.290 RESID 64 (N): HA 5.170 5.170 4.853 0.317 RESID 64 (N): CA 51.870 51.870 53.369 -1.499 RESID 64 (N): CB 38.610 38.610 38.411 0.199 RESID 64 (N): H 7.730 7.730 7.689 0.041 RESID 65 (G): N 107.100 107.100 109.777 -2.677 RESID 65 (G): CA 47.880 47.880 47.199 0.681 RESID 65 (G): H 7.750 7.750 8.142 -0.392 RESID 66 (D): N 115.630 115.630 120.440 -4.810 RESID 66 (D): HA 4.830 4.830 4.708 0.122 RESID 66 (D): CA 54.050 54.050 54.000 0.050 RESID 66 (D): CB 40.560 40.560 40.569 -0.009 RESID 66 (D): H 8.320 8.320 8.060 0.260 RESID 67 (G): N 109.240 109.240 107.856 1.384 RESID 67 (G): CA 44.790 44.790 45.035 -0.245 RESID 67 (G): H 8.260 8.260 8.079 0.181 RESID 68 (E): N 117.540 117.540 117.571 -0.031 RESID 68 (E): HA 5.250 5.250 4.662 0.588 RESID 68 (E): CA 54.970 54.970 55.790 -0.820 RESID 68 (E): CB 33.890 33.890 33.927 -0.037 RESID 68 (E): H 8.500 8.500 8.179 0.321 RESID 69 (V): N 115.550 115.550 117.513 -1.963 RESID 69 (V): HA 4.960 4.960 4.611 0.349 RESID 69 (V): CA 59.070 59.070 59.680 -0.610 RESID 69 (V): CB 35.010 35.010 35.354 -0.344 RESID 69 (V): H 9.190 9.190 8.746 0.444 RESID 70 (D): N 121.130 121.130 119.482 1.648 RESID 70 (D): HA 5.560 5.560 5.062 0.498 RESID 70 (D): CA 51.000 51.000 52.939 -1.939 RESID 70 (D): CB 42.670 42.670 42.038 0.632 RESID 70 (D): H 8.320 8.320 8.181 0.139 RESID 71 (F): N 119.290 119.290 120.037 -0.747 RESID 71 (F): HA 3.470 3.470 4.092 -0.622 RESID 71 (F): CA 61.460 61.460 61.492 -0.032 RESID 71 (F): CB 40.230 40.230 39.331 0.899 RESID 71 (F): H 9.480 9.480 8.500 0.980 RESID 72 (Q): N 116.810 116.810 118.729 -1.919 RESID 72 (Q): HA 3.410 3.410 3.859 -0.449 RESID 72 (Q): CA 60.650 60.650 59.513 1.137 RESID 72 (Q): CB 28.730 28.730 28.137 0.593 RESID 72 (Q): H 8.140 8.140 8.669 -0.529 RESID 73 (E): N 119.590 119.590 118.872 0.718 RESID 73 (E): HA 3.960 3.960 4.045 -0.085 RESID 73 (E): CA 59.130 59.130 58.955 0.175 RESID 73 (E): CB 30.190 30.190 29.352 0.838 RESID 73 (E): H 8.260 8.260 8.389 -0.129 RESID 74 (Y): N 122.520 122.520 121.370 1.150 RESID 74 (Y): HA 4.330 4.330 4.074 0.256 RESID 74 (Y): CA 60.120 60.120 61.260 -1.139 RESID 74 (Y): CB 36.710 36.710 38.419 -1.709 RESID 74 (Y): H 8.240 8.240 7.709 0.531 RESID 75 (V): N 120.300 120.300 116.446 3.854 RESID 75 (V): HA 2.650 2.650 3.194 -0.544 RESID 75 (V): CA 66.880 66.880 66.424 0.456 RESID 75 (V): CB 30.430 30.430 30.887 -0.457 RESID 75 (V): H 7.980 7.980 8.000 -0.020 RESID 76 (V): N 119.180 119.180 120.001 -0.821 RESID 76 (V): HA 3.330 3.330 3.670 -0.340 RESID 76 (V): CA 66.650 66.650 65.814 0.836 RESID 76 (V): CB 31.590 31.590 31.478 0.112 RESID 76 (V): H 7.560 7.560 7.851 -0.291 RESID 77 (L): N 121.440 121.440 120.420 1.020 RESID 77 (L): HA 4.140 4.140 4.012 0.128 RESID 77 (L): CA 58.180 58.180 57.964 0.216 RESID 77 (L): CB 41.950 41.950 41.730 0.220 RESID 77 (L): H 7.740 7.740 7.404 0.336 RESID 78 (V): N 119.220 119.220 114.975 4.245 RESID 78 (V): HA 3.440 3.440 3.372 0.068 RESID 78 (V): CA 67.130 67.130 65.781 1.349 RESID 78 (V): CB 31.310 31.310 31.064 0.246 RESID 78 (V): H 8.320 8.320 7.338 0.982 RESID 79 (A): N 124.780 124.780 121.632 3.148 RESID 79 (A): HA 4.010 4.010 4.058 -0.048 RESID 79 (A): CA 55.860 55.860 53.879 1.981 RESID 79 (A): CB 17.960 17.960 18.513 -0.553 RESID 79 (A): H 9.000 9.000 7.370 1.630 RESID 80 (A): N 121.760 121.760 121.203 0.557 RESID 80 (A): HA 3.920 3.920 3.919 0.001 RESID 80 (A): CA 55.170 55.170 54.591 0.579 RESID 80 (A): CB 17.480 17.480 18.129 -0.649 RESID 80 (A): H 8.240 8.240 7.485 0.755 RESID 81 (L): N 118.310 118.310 117.482 0.828 RESID 81 (L): HA 3.650 3.650 4.091 -0.441 RESID 81 (L): CA 57.310 57.310 57.277 0.033 RESID 81 (L): CB 40.650 40.650 42.080 -1.430 RESID 81 (L): H 7.920 7.920 7.411 0.509 RESID 82 (T): N 116.240 116.240 116.804 -0.564 RESID 82 (T): HA 3.710 3.710 3.988 -0.278 RESID 82 (T): CA 68.770 68.770 66.770 2.000 RESID 82 (T): CB 67.420 67.420 68.782 -1.363 RESID 82 (T): H 8.120 8.120 7.531 0.589 RESID 83 (V): N 120.000 120.000 113.227 6.773 RESID 83 (V): HA 3.030 3.030 3.468 -0.438 RESID 83 (V): CA 64.950 64.950 61.907 3.043 RESID 83 (V): CB 30.850 30.850 31.278 -0.428 RESID 83 (V): H 7.780 7.780 7.413 0.367 RESID 87 (N): N 124.810 124.810 117.833 6.977 RESID 87 (N): HA 4.230 4.230 4.322 -0.092 RESID 87 (N): CA 56.030 56.030 54.261 1.769 RESID 87 (N): CB 38.270 38.270 38.371 -0.101 RESID 87 (N): H 9.130 9.130 7.779 1.351 RESID 88 (F): N 120.680 120.680 116.957 3.723 RESID 88 (F): HA 4.090 4.090 4.078 0.012 RESID 88 (F): CA 60.830 60.830 59.452 1.378 RESID 88 (F): CB 39.310 39.310 39.019 0.291 RESID 88 (F): H 8.650 8.650 7.547 1.103 RESID 89 (F): N 112.580 112.580 115.210 -2.630 RESID 89 (F): HA 3.800 3.800 4.674 -0.874 RESID 89 (F): CA 58.910 58.910 57.882 1.028 RESID 89 (F): CB 38.880 38.880 40.868 -1.988 RESID 89 (F): H 7.410 7.410 7.357 0.053 RESID 90 (W): N 118.690 118.690 121.408 -2.718 RESID 90 (W): HA 4.590 4.590 4.689 -0.099 RESID 90 (W): CA 56.300 56.300 56.166 0.134 RESID 90 (W): CB 31.180 31.180 28.230 2.950 RESID 90 (W): H 7.370 7.370 7.862 -0.492 RESID 91 (E): N 121.380 121.380 119.727 1.653 RESID 91 (E): HA 4.340 4.340 4.412 -0.072 RESID 91 (E): CA 56.470 56.470 56.042 0.428 RESID 91 (E): CB 30.430 30.430 30.848 -0.417 RESID 91 (E): H 7.820 7.820 7.344 0.476 RESID 92 (N): N 120.640 120.640 124.250 -3.610 RESID 92 (N): HA 4.800 4.800 4.638 0.162 RESID 92 (N): CA 53.540 53.540 53.446 0.094 RESID 92 (N): CB 38.980 38.980 38.991 -0.011 RESID 92 (N): H 8.560 8.560 8.589 -0.029 N HA C CA CB H RESID 3 (E): -4.239 0.015 ----- 0.952 -0.649 0.215 RESID 4 (L): 4.814 -0.128 ----- 0.152 0.719 1.419 RESID 5 (E): -1.589 -0.769 ----- 0.371 -0.295 -0.138 RESID 6 (T): 0.221 -0.060 ----- 0.412 0.284 0.854 RESID 7 (A): 0.838 0.255 ----- 0.472 -0.200 0.861 RESID 8 (M): -1.788 0.711 ----- -0.532 -1.879 0.531 RESID 9 (E): 1.327 0.200 ----- 0.229 -0.819 0.955 RESID 10 (T): 5.836 -0.220 ----- 1.958 -1.043 0.643 RESID 11 (L): -0.888 -0.204 ----- 2.088 0.823 0.895 RESID 12 (I): 2.815 -0.044 ----- 0.447 1.375 0.539 RESID 13 (N): 3.015 -0.051 ----- 0.474 -0.270 0.947 RESID 14 (V): 2.396 0.212 ----- 0.404 -0.024 1.344 RESID 15 (F): 0.497 -0.427 ----- 1.209 0.148 0.242 RESID 16 (H): -1.016 0.770 ----- -2.388 0.337 0.871 RESID 17 (A): -0.846 -0.081 ----- 0.591 -1.486 0.751 RESID 18 (H): -2.046 -0.219 ----- 2.373 0.103 -0.189 RESID 19 (S): ----- -0.093 ----- 1.547 -1.562 ----- RESID 20 (G): -7.928 ----- ----- -0.249 ----- -0.291 RESID 21 (K): -1.966 -0.536 ----- 1.933 -0.520 -0.740 RESID 22 (E): -2.497 0.220 ----- -2.354 1.145 -0.722 RESID 23 (G): 1.715 ----- ----- 0.948 ----- -0.291 RESID 24 (D): 0.993 -0.453 ----- 0.233 1.577 0.087 RESID 25 (K): 1.900 -0.002 ----- -1.890 -0.702 -0.188 RESID 26 (Y): 2.381 0.730 ----- -2.485 0.076 0.016 RESID 27 (K): 2.239 0.515 ----- -0.066 0.686 0.012 RESID 28 (L): 0.979 0.049 ----- -1.785 0.655 0.765 RESID 29 (S): 4.207 0.402 ----- -0.792 -0.052 0.295 RESID 30 (K): 2.295 -0.289 ----- 1.510 -0.889 -0.075 RESID 31 (K): 0.884 0.183 ----- 0.070 1.134 1.099 RESID 32 (E): 2.242 -0.068 ----- -0.116 0.484 -0.541 RESID 33 (L): -0.099 -0.134 ----- -0.138 -1.598 0.885 RESID 34 (K): 0.901 -0.276 ----- 0.438 -0.515 0.406 RESID 35 (E): -0.714 -0.060 ----- 1.042 -0.786 -0.278 RESID 36 (L): 1.004 -0.197 ----- 1.153 0.729 0.901 RESID 37 (L): 5.058 -0.595 ----- 0.350 0.323 1.179 RESID 38 (Q): -4.380 -0.326 ----- 0.271 0.482 0.233 RESID 39 (T): -5.533 0.071 ----- -0.861 0.730 0.003 RESID 40 (E): -2.855 0.464 ----- -1.839 0.158 1.256 RESID 41 (L): -0.535 0.542 ----- -0.733 0.675 -0.292 RESID 42 (S): -4.350 -0.537 ----- 1.355 -0.258 -0.741 RESID 43 (G): 4.693 ----- ----- -0.601 ----- 1.315 RESID 44 (F): 5.815 0.107 ----- -2.271 -2.396 0.823 RESID 45 (L): -3.789 -0.521 ----- -0.345 -0.227 0.775 RESID 46 (D): -2.020 0.273 ----- -1.683 1.228 -0.659 RESID 47 (A): 3.206 0.219 ----- -1.436 1.044 0.116 RESID 48 (Q): -0.128 -0.528 ----- 0.357 0.545 0.606 RESID 49 (K): 0.729 -0.347 ----- -0.930 -3.442 -0.504 RESID 50 (D): -4.133 0.028 ----- -2.388 0.587 -0.917 RESID 51 (V): -0.736 0.219 ----- -0.480 0.650 -0.984 RESID 52 (D): -0.332 -0.148 ----- 0.067 0.334 0.288 RESID 53 (A): -1.204 -0.117 ----- -0.349 0.362 -0.013 RESID 54 (V): 0.806 -0.186 ----- 0.397 0.337 -0.247 RESID 55 (D): 1.457 -0.228 ----- 1.575 0.144 0.787 RESID 56 (K): -2.899 -0.153 ----- 0.311 -0.046 0.257 RESID 57 (V): -0.644 -0.206 ----- 0.646 0.496 -0.389 RESID 58 (M): -0.691 -0.015 ----- -0.757 -0.085 0.772 RESID 59 (K): -0.539 -0.037 ----- 0.155 0.216 0.799 RESID 60 (E): -0.173 0.017 ----- 0.092 -1.096 -0.339 RESID 61 (L): -0.522 -0.079 ----- -0.394 -0.723 0.098 RESID 62 (D): -2.529 0.207 ----- -0.883 0.713 -0.108 RESID 63 (E): 2.237 -0.147 ----- -0.039 0.381 0.442 RESID 64 (N): -0.290 0.317 ----- -1.499 0.199 0.041 RESID 65 (G): -2.677 ----- ----- 0.681 ----- -0.392 RESID 66 (D): -4.810 0.122 ----- 0.050 -0.009 0.260 RESID 67 (G): 1.384 ----- ----- -0.245 ----- 0.181 RESID 68 (E): -0.031 0.588 ----- -0.820 -0.037 0.321 RESID 69 (V): -1.963 0.349 ----- -0.610 -0.344 0.444 RESID 70 (D): 1.648 0.498 ----- -1.939 0.632 0.139 RESID 71 (F): -0.747 -0.622 ----- -0.032 0.899 0.980 RESID 72 (Q): -1.919 -0.449 ----- 1.137 0.593 -0.529 RESID 73 (E): 0.718 -0.085 ----- 0.175 0.838 -0.129 RESID 74 (Y): 1.150 0.256 ----- -1.139 -1.709 0.531 RESID 75 (V): 3.854 -0.544 ----- 0.456 -0.457 -0.020 RESID 76 (V): -0.821 -0.340 ----- 0.836 0.112 -0.291 RESID 77 (L): 1.020 0.128 ----- 0.216 0.220 0.336 RESID 78 (V): 4.245 0.068 ----- 1.349 0.246 0.982 RESID 79 (A): 3.148 -0.048 ----- 1.981 -0.553 1.630 RESID 80 (A): 0.557 0.001 ----- 0.579 -0.649 0.755 RESID 81 (L): 0.828 -0.441 ----- 0.033 -1.430 0.509 RESID 82 (T): -0.564 -0.278 ----- 2.000 -1.363 0.589 RESID 83 (V): 6.773 -0.438 ----- 3.043 -0.428 0.367 RESID 87 (N): 6.977 -0.092 ----- 1.769 -0.101 1.351 RESID 88 (F): 3.723 0.012 ----- 1.378 0.291 1.103 RESID 89 (F): -2.630 -0.874 ----- 1.028 -1.988 0.053 RESID 90 (W): -2.718 -0.099 ----- 0.134 2.950 -0.492 RESID 91 (E): 1.653 -0.072 ----- 0.428 -0.417 0.476 RESID 92 (N): -3.610 0.162 ----- 0.094 -0.011 -0.029 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 87 Average Difference: -0.240 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 93 Average Difference: 0.024 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 88 Average Difference: -0.109 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 83 Average Difference: 0.057 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 87 Average Difference: -0.307 +/- 0.602 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.737 1.983 RESID 2 (S): HA 4.690 4.690 4.522 0.168 RESID 2 (S): CA 57.270 57.270 56.740 0.530 RESID 2 (S): CB 65.140 65.140 64.808 0.332 RESID 2 (S): H 9.270 9.270 8.163 1.107 RESID 3 (E): N 122.920 122.920 122.969 -0.049 RESID 3 (E): HA 4.120 4.120 4.107 0.013 RESID 3 (E): CA 60.490 60.490 59.533 0.957 RESID 3 (E): CB 28.970 28.970 29.480 -0.510 RESID 3 (E): H 9.260 9.260 8.840 0.420 RESID 4 (L): N 121.140 121.140 115.182 5.958 RESID 4 (L): HA 4.040 4.040 4.148 -0.108 RESID 4 (L): CA 58.060 58.060 57.711 0.349 RESID 4 (L): CB 42.190 42.190 41.153 1.037 RESID 4 (L): H 8.920 8.920 7.952 0.968 RESID 5 (E): N 118.710 118.710 119.565 -0.855 RESID 5 (E): HA 3.280 3.280 4.096 -0.816 RESID 5 (E): CA 59.670 59.670 59.132 0.538 RESID 5 (E): CB 29.150 29.150 29.401 -0.251 RESID 5 (E): H 7.880 7.880 7.584 0.296 RESID 6 (T): N 116.050 116.050 115.719 0.331 RESID 6 (T): HA 4.020 4.020 4.053 -0.033 RESID 6 (T): CA 66.580 66.580 65.832 0.748 RESID 6 (T): CB 68.620 68.620 68.417 0.203 RESID 6 (T): H 8.440 8.440 7.598 0.842 RESID 7 (A): N 125.840 125.840 125.231 0.609 RESID 7 (A): HA 4.280 4.280 4.118 0.162 RESID 7 (A): CA 55.600 55.600 55.016 0.584 RESID 7 (A): CB 18.070 18.070 18.210 -0.140 RESID 7 (A): H 8.320 8.320 7.672 0.648 RESID 8 (M): N 115.330 115.330 117.679 -2.349 RESID 8 (M): HA 4.860 4.860 4.214 0.646 RESID 8 (M): CA 56.510 56.510 57.498 -0.988 RESID 8 (M): CB 28.930 28.930 31.366 -2.436 RESID 8 (M): H 8.150 8.150 7.654 0.496 RESID 9 (E): N 120.410 120.410 118.542 1.868 RESID 9 (E): HA 4.160 4.160 4.077 0.083 RESID 9 (E): CA 59.950 59.950 59.703 0.247 RESID 9 (E): CB 28.820 28.820 29.289 -0.469 RESID 9 (E): H 8.760 8.760 7.844 0.916 RESID 10 (T): N 118.820 118.820 113.292 5.528 RESID 10 (T): HA 4.130 4.130 4.371 -0.241 RESID 10 (T): CA 67.180 67.180 64.954 2.226 RESID 10 (T): CB 67.770 67.770 68.701 -0.931 RESID 10 (T): H 8.510 8.510 7.969 0.541 RESID 11 (L): N 121.840 121.840 122.800 -0.960 RESID 11 (L): HA 4.080 4.080 4.288 -0.208 RESID 11 (L): CA 60.250 60.250 58.291 1.959 RESID 11 (L): CB 41.900 41.900 41.127 0.773 RESID 11 (L): H 8.380 8.380 7.724 0.656 RESID 12 (I): N 121.310 121.310 118.470 2.840 RESID 12 (I): HA 3.540 3.540 3.747 -0.207 RESID 12 (I): CA 66.120 66.120 65.524 0.596 RESID 12 (I): CB 38.340 38.340 37.167 1.173 RESID 12 (I): H 8.520 8.520 7.905 0.615 RESID 13 (N): N 120.570 120.570 118.360 2.210 RESID 13 (N): HA 4.370 4.370 4.451 -0.081 RESID 13 (N): CA 56.540 56.540 55.970 0.570 RESID 13 (N): CB 37.910 37.910 38.516 -0.606 RESID 13 (N): H 8.700 8.700 7.738 0.962 RESID 14 (V): N 122.040 122.040 119.814 2.226 RESID 14 (V): HA 3.880 3.880 3.709 0.171 RESID 14 (V): CA 66.510 66.510 66.443 0.067 RESID 14 (V): CB 31.820 31.820 31.654 0.166 RESID 14 (V): H 8.900 8.900 7.464 1.436 RESID 15 (F): N 120.410 120.410 119.348 1.062 RESID 15 (F): HA 3.580 3.580 3.830 -0.250 RESID 15 (F): CA 62.380 62.380 61.414 0.966 RESID 15 (F): CB 39.430 39.430 39.280 0.150 RESID 15 (F): H 7.490 7.490 7.377 0.113 RESID 16 (H): N 118.200 118.200 116.629 1.571 RESID 16 (H): HA 5.220 5.220 4.374 0.846 RESID 16 (H): CA 55.330 55.330 57.921 -2.591 RESID 16 (H): CB 30.180 30.180 30.857 -0.677 RESID 16 (H): H 9.280 9.280 8.117 1.163 RESID 17 (A): N 121.060 121.060 121.456 -0.396 RESID 17 (A): HA 3.830 3.830 4.036 -0.206 RESID 17 (A): CA 54.430 54.430 53.873 0.557 RESID 17 (A): CB 17.530 17.530 19.049 -1.519 RESID 17 (A): H 8.180 8.180 7.312 0.868 RESID 18 (H): N 112.580 112.580 114.726 -2.146 RESID 18 (H): HA 4.380 4.380 4.628 -0.248 RESID 18 (H): CA 56.430 56.430 54.859 1.571 RESID 18 (H): CB 30.950 30.950 30.756 0.194 RESID 18 (H): H 7.410 7.410 7.725 -0.315 RESID 19 (S): HA 4.100 4.100 4.007 0.093 RESID 19 (S): CA 60.250 60.250 59.844 0.406 RESID 19 (S): CB 61.700 61.700 63.766 -2.066 RESID 20 (G): N 106.830 106.830 114.318 -7.488 RESID 20 (G): CA 45.150 45.150 45.403 -0.253 RESID 20 (G): H 8.260 8.260 8.246 0.014 RESID 21 (K): N 120.310 120.310 122.662 -2.352 RESID 21 (K): HA 3.970 3.970 4.368 -0.398 RESID 21 (K): CA 58.500 58.500 56.800 1.700 RESID 21 (K): CB 32.700 32.700 32.600 0.100 RESID 21 (K): H 7.670 7.670 8.231 -0.561 RESID 22 (E): N 117.240 117.240 121.026 -3.786 RESID 22 (E): HA 4.430 4.430 4.211 0.219 RESID 22 (E): CA 55.320 55.320 57.931 -2.611 RESID 22 (E): CB 31.150 31.150 29.944 1.206 RESID 22 (E): H 7.870 7.870 8.546 -0.676 RESID 23 (G): N 107.910 107.910 106.657 1.253 RESID 23 (G): CA 45.860 45.860 44.845 1.015 RESID 23 (G): H 8.110 8.110 8.403 -0.293 RESID 24 (D): N 122.900 122.900 121.282 1.618 RESID 24 (D): HA 4.550 4.550 4.920 -0.370 RESID 24 (D): CA 53.490 53.490 52.193 1.297 RESID 24 (D): CB 42.360 42.360 42.018 0.342 RESID 24 (D): H 8.180 8.180 7.984 0.196 RESID 25 (K): N 124.810 124.810 125.614 -0.804 RESID 25 (K): HA 4.090 4.090 4.284 -0.194 RESID 25 (K): CA 57.380 57.380 58.227 -0.847 RESID 25 (K): CB 31.950 31.950 32.421 -0.471 RESID 25 (K): H 8.440 8.440 8.796 -0.356 RESID 26 (Y): N 117.200 117.200 117.403 -0.203 RESID 26 (Y): HA 5.120 5.120 4.323 0.797 RESID 26 (Y): CA 57.350 57.350 60.483 -3.133 RESID 26 (Y): CB 37.670 37.670 38.305 -0.635 RESID 26 (Y): H 8.490 8.490 8.581 -0.091 RESID 27 (K): N 118.320 118.320 115.899 2.421 RESID 27 (K): HA 5.480 5.480 4.989 0.491 RESID 27 (K): CA 53.760 53.760 53.785 -0.025 RESID 27 (K): CB 37.420 37.420 36.467 0.953 RESID 27 (K): H 7.870 7.870 7.537 0.333 RESID 28 (L): N 121.530 121.530 122.177 -0.647 RESID 28 (L): HA 4.720 4.720 4.678 0.042 RESID 28 (L): CA 52.720 52.720 54.294 -1.574 RESID 28 (L): CB 46.380 46.380 45.666 0.714 RESID 28 (L): H 8.840 8.840 8.060 0.780 RESID 29 (S): N 120.620 120.620 117.613 3.007 RESID 29 (S): HA 5.040 5.040 4.566 0.474 RESID 29 (S): CA 57.850 57.850 58.848 -0.998 RESID 29 (S): CB 64.240 64.240 63.711 0.529 RESID 29 (S): H 8.940 8.940 8.620 0.320 RESID 30 (K): N 124.390 124.390 123.132 1.258 RESID 30 (K): HA 3.860 3.860 4.094 -0.234 RESID 30 (K): CA 61.460 61.460 60.087 1.373 RESID 30 (K): CB 31.820 31.820 32.776 -0.957 RESID 30 (K): H 8.810 8.810 8.681 0.129 RESID 31 (K): N 120.250 120.250 119.630 0.620 RESID 31 (K): HA 4.170 4.170 3.897 0.273 RESID 31 (K): CA 59.290 59.290 59.576 -0.286 RESID 31 (K): CB 32.470 32.470 31.719 0.751 RESID 31 (K): H 8.740 8.740 7.548 1.192 RESID 32 (E): N 121.570 121.570 119.411 2.159 RESID 32 (E): HA 4.080 4.080 4.103 -0.023 RESID 32 (E): CA 58.280 58.280 58.458 -0.178 RESID 32 (E): CB 29.240 29.240 29.099 0.141 RESID 32 (E): H 7.790 7.790 8.580 -0.790 RESID 33 (L): N 121.720 121.720 121.270 0.450 RESID 33 (L): HA 4.000 4.000 4.098 -0.098 RESID 33 (L): CA 57.190 57.190 57.155 0.035 RESID 33 (L): CB 40.480 40.480 42.188 -1.708 RESID 33 (L): H 8.890 8.890 8.036 0.854 RESID 34 (K): N 120.420 120.420 119.163 1.257 RESID 34 (K): HA 3.620 3.620 3.790 -0.170 RESID 34 (K): CA 60.840 60.840 60.431 0.409 RESID 34 (K): CB 31.750 31.750 32.051 -0.301 RESID 34 (K): H 8.420 8.420 8.474 -0.054 RESID 35 (E): N 117.260 117.260 118.223 -0.963 RESID 35 (E): HA 4.070 4.070 4.080 -0.010 RESID 35 (E): CA 59.250 59.250 58.822 0.428 RESID 35 (E): CB 29.050 29.050 29.743 -0.693 RESID 35 (E): H 7.220 7.220 7.527 -0.307 RESID 36 (L): N 122.740 122.740 121.058 1.682 RESID 36 (L): HA 3.730 3.730 3.888 -0.158 RESID 36 (L): CA 59.220 59.220 58.281 0.939 RESID 36 (L): CB 42.200 42.200 41.332 0.868 RESID 36 (L): H 8.330 8.330 7.291 1.039 RESID 37 (L): N 120.360 120.360 114.601 5.759 RESID 37 (L): HA 3.680 3.680 4.207 -0.527 RESID 37 (L): CA 58.270 58.270 57.849 0.421 RESID 37 (L): CB 41.500 41.500 41.227 0.273 RESID 37 (L): H 8.790 8.790 7.668 1.122 RESID 38 (Q): N 113.560 113.560 117.814 -4.254 RESID 38 (Q): HA 3.720 3.720 4.083 -0.363 RESID 38 (Q): CA 58.680 58.680 58.277 0.403 RESID 38 (Q): CB 28.760 28.760 28.666 0.094 RESID 38 (Q): H 8.100 8.100 7.807 0.293 RESID 39 (T): N 109.810 109.810 116.050 -6.240 RESID 39 (T): HA 4.280 4.280 4.140 0.140 RESID 39 (T): CA 64.510 64.510 66.194 -1.684 RESID 39 (T): CB 69.740 69.740 68.981 0.758 RESID 39 (T): H 7.690 7.690 7.991 -0.301 RESID 40 (E): N 118.480 118.480 121.603 -3.123 RESID 40 (E): HA 4.730 4.730 4.215 0.515 RESID 40 (E): CA 56.690 56.690 58.746 -2.056 RESID 40 (E): CB 30.090 30.090 29.883 0.207 RESID 40 (E): H 9.000 9.000 7.753 1.247 RESID 41 (L): N 120.000 120.000 120.028 -0.028 RESID 41 (L): HA 5.150 5.150 4.604 0.546 RESID 41 (L): CA 53.240 53.240 54.198 -0.958 RESID 41 (L): CB 42.250 42.250 41.476 0.774 RESID 41 (L): H 7.890 7.890 7.801 0.089 RESID 42 (S): N 112.560 112.560 117.299 -4.739 RESID 42 (S): HA 3.840 3.840 4.342 -0.502 RESID 42 (S): CA 61.610 61.610 60.761 0.849 RESID 42 (S): CB 62.780 62.780 62.781 -0.001 RESID 42 (S): H 6.890 6.890 7.739 -0.849 RESID 43 (G): N 114.540 114.540 108.656 5.884 RESID 43 (G): CA 46.660 46.660 47.313 -0.653 RESID 43 (G): H 9.310 9.310 8.016 1.294 RESID 44 (F): N 125.000 125.000 118.260 6.740 RESID 44 (F): HA 4.580 4.580 4.500 0.080 RESID 44 (F): CA 57.610 57.610 59.614 -2.004 RESID 44 (F): CB 36.460 36.460 38.975 -2.515 RESID 44 (F): H 8.400 8.400 7.730 0.670 RESID 45 (L): N 116.880 116.880 119.539 -2.659 RESID 45 (L): HA 3.510 3.510 4.157 -0.647 RESID 45 (L): CA 57.240 57.240 56.679 0.561 RESID 45 (L): CB 41.520 41.520 41.991 -0.471 RESID 45 (L): H 8.550 8.550 7.832 0.718 RESID 46 (D): N 119.260 119.260 120.572 -1.312 RESID 46 (D): HA 4.720 4.720 4.415 0.304 RESID 46 (D): CA 55.130 55.130 56.380 -1.250 RESID 46 (D): CB 41.460 41.460 40.734 0.726 RESID 46 (D): H 7.460 7.460 7.878 -0.418 RESID 47 (A): N 124.850 124.850 122.638 2.212 RESID 47 (A): HA 4.540 4.540 4.274 0.266 RESID 47 (A): CA 50.690 50.690 51.420 -0.731 RESID 47 (A): CB 18.790 18.790 17.492 1.298 RESID 47 (A): H 7.620 7.620 7.841 -0.221 RESID 48 (Q): N 116.830 116.830 118.069 -1.239 RESID 48 (Q): HA 3.800 3.800 4.231 -0.431 RESID 48 (Q): CA 57.150 57.150 56.447 0.703 RESID 48 (Q): CB 29.810 29.810 29.044 0.766 RESID 48 (Q): H 7.740 7.740 8.044 -0.304 RESID 49 (K): N 121.570 121.570 123.876 -2.306 RESID 49 (K): HA 4.120 4.120 4.518 -0.398 RESID 49 (K): CA 55.830 55.830 56.816 -0.986 RESID 49 (K): CB 31.050 31.050 34.490 -3.440 RESID 49 (K): H 7.790 7.790 8.418 -0.628 RESID 50 (D): N 118.910 118.910 123.549 -4.639 RESID 50 (D): HA 4.690 4.690 4.710 -0.020 RESID 50 (D): CA 51.830 51.830 53.619 -1.789 RESID 50 (D): CB 39.950 39.950 39.200 0.750 RESID 50 (D): H 7.480 7.480 8.084 -0.604 RESID 51 (V): N 122.060 122.060 122.547 -0.487 RESID 51 (V): HA 3.900 3.900 3.556 0.344 RESID 51 (V): CA 64.730 64.730 65.370 -0.640 RESID 51 (V): CB 31.950 31.950 31.740 0.210 RESID 51 (V): H 7.820 7.820 8.827 -1.007 RESID 52 (D): N 120.090 120.090 120.531 -0.441 RESID 52 (D): HA 4.380 4.380 4.353 0.027 RESID 52 (D): CA 57.260 57.260 57.308 -0.048 RESID 52 (D): CB 40.580 40.580 40.054 0.526 RESID 52 (D): H 8.190 8.190 7.953 0.237 RESID 53 (A): N 122.110 122.110 122.431 -0.321 RESID 53 (A): HA 4.040 4.040 4.257 -0.217 RESID 53 (A): CA 54.600 54.600 54.963 -0.363 RESID 53 (A): CB 18.680 18.680 18.779 -0.099 RESID 53 (A): H 7.620 7.620 8.256 -0.636 RESID 54 (V): N 118.070 118.070 118.644 -0.574 RESID 54 (V): HA 3.420 3.420 3.593 -0.173 RESID 54 (V): CA 66.340 66.340 67.229 -0.889 RESID 54 (V): CB 32.010 32.010 31.143 0.867 RESID 54 (V): H 7.380 7.380 7.676 -0.296 RESID 55 (D): N 119.590 119.590 119.129 0.461 RESID 55 (D): HA 4.310 4.310 4.448 -0.138 RESID 55 (D): CA 57.370 57.370 57.191 0.179 RESID 55 (D): CB 40.960 40.960 40.871 0.089 RESID 55 (D): H 8.500 8.500 8.194 0.306 RESID 56 (K): N 118.010 118.010 120.142 -2.132 RESID 56 (K): HA 3.940 3.940 3.983 -0.043 RESID 56 (K): CA 59.760 59.760 59.508 0.252 RESID 56 (K): CB 32.510 32.510 32.630 -0.120 RESID 56 (K): H 7.970 7.970 7.602 0.368 RESID 57 (V): N 119.390 119.390 119.662 -0.272 RESID 57 (V): HA 3.710 3.710 3.677 0.033 RESID 57 (V): CA 66.040 66.040 66.695 -0.656 RESID 57 (V): CB 32.100 32.100 31.450 0.650 RESID 57 (V): H 7.310 7.310 8.417 -1.107 RESID 58 (M): N 116.040 116.040 116.776 -0.736 RESID 58 (M): HA 4.120 4.120 4.083 0.037 RESID 58 (M): CA 57.430 57.430 58.222 -0.792 RESID 58 (M): CB 31.260 31.260 31.456 -0.196 RESID 58 (M): H 8.370 8.370 7.829 0.541 RESID 59 (K): N 118.900 118.900 118.646 0.254 RESID 59 (K): HA 4.070 4.070 4.028 0.042 RESID 59 (K): CA 59.130 59.130 58.871 0.259 RESID 59 (K): CB 32.390 32.390 32.296 0.094 RESID 59 (K): H 8.600 8.600 8.248 0.352 RESID 60 (E): N 119.880 119.880 119.698 0.182 RESID 60 (E): HA 4.040 4.040 4.106 -0.066 RESID 60 (E): CA 59.530 59.530 59.247 0.283 RESID 60 (E): CB 28.550 28.550 29.947 -1.397 RESID 60 (E): H 7.430 7.430 7.962 -0.532 RESID 61 (L): N 116.900 116.900 117.742 -0.842 RESID 61 (L): HA 3.940 3.940 4.145 -0.205 RESID 61 (L): CA 57.210 57.210 57.443 -0.233 RESID 61 (L): CB 40.530 40.530 41.813 -1.283 RESID 61 (L): H 7.600 7.600 7.568 0.032 RESID 62 (D): N 115.990 115.990 118.649 -2.659 RESID 62 (D): HA 4.470 4.470 4.265 0.205 RESID 62 (D): CA 56.120 56.120 56.999 -0.879 RESID 62 (D): CB 41.530 41.530 40.883 0.647 RESID 62 (D): H 7.590 7.590 7.993 -0.403 RESID 63 (E): N 118.920 118.920 116.056 2.864 RESID 63 (E): HA 4.110 4.110 4.336 -0.226 RESID 63 (E): CA 58.030 58.030 57.793 0.237 RESID 63 (E): CB 30.000 30.000 29.840 0.160 RESID 63 (E): H 8.120 8.120 7.926 0.194 RESID 64 (N): N 117.750 117.750 118.067 -0.317 RESID 64 (N): HA 5.170 5.170 4.899 0.271 RESID 64 (N): CA 51.870 51.870 53.112 -1.242 RESID 64 (N): CB 38.610 38.610 38.435 0.175 RESID 64 (N): H 7.730 7.730 7.574 0.156 RESID 65 (G): N 107.100 107.100 110.258 -3.158 RESID 65 (G): CA 47.880 47.880 47.176 0.704 RESID 65 (G): H 7.750 7.750 8.043 -0.293 RESID 66 (D): N 115.630 115.630 120.148 -4.518 RESID 66 (D): HA 4.830 4.830 4.756 0.074 RESID 66 (D): CA 54.050 54.050 53.773 0.277 RESID 66 (D): CB 40.560 40.560 41.201 -0.641 RESID 66 (D): H 8.320 8.320 8.241 0.079 RESID 67 (G): N 109.240 109.240 108.364 0.876 RESID 67 (G): CA 44.790 44.790 44.972 -0.182 RESID 67 (G): H 8.260 8.260 7.827 0.433 RESID 68 (E): N 117.540 117.540 117.477 0.063 RESID 68 (E): HA 5.250 5.250 4.900 0.350 RESID 68 (E): CA 54.970 54.970 55.609 -0.639 RESID 68 (E): CB 33.890 33.890 33.875 0.015 RESID 68 (E): H 8.500 8.500 8.267 0.233 RESID 69 (V): N 115.550 115.550 119.654 -4.104 RESID 69 (V): HA 4.960 4.960 5.175 -0.215 RESID 69 (V): CA 59.070 59.070 58.994 0.076 RESID 69 (V): CB 35.010 35.010 36.067 -1.057 RESID 69 (V): H 9.190 9.190 8.703 0.487 RESID 70 (D): N 121.130 121.130 120.333 0.797 RESID 70 (D): HA 5.560 5.560 5.008 0.552 RESID 70 (D): CA 51.000 51.000 53.035 -2.035 RESID 70 (D): CB 42.670 42.670 42.598 0.072 RESID 70 (D): H 8.320 8.320 8.101 0.219 RESID 71 (F): N 119.290 119.290 120.854 -1.564 RESID 71 (F): HA 3.470 3.470 4.146 -0.676 RESID 71 (F): CA 61.460 61.460 62.597 -1.137 RESID 71 (F): CB 40.230 40.230 39.793 0.437 RESID 71 (F): H 9.480 9.480 8.774 0.706 RESID 72 (Q): N 116.810 116.810 118.682 -1.872 RESID 72 (Q): HA 3.410 3.410 3.864 -0.454 RESID 72 (Q): CA 60.650 60.650 59.456 1.194 RESID 72 (Q): CB 28.730 28.730 28.263 0.467 RESID 72 (Q): H 8.140 8.140 8.873 -0.733 RESID 73 (E): N 119.590 119.590 118.692 0.898 RESID 73 (E): HA 3.960 3.960 4.019 -0.059 RESID 73 (E): CA 59.130 59.130 58.748 0.382 RESID 73 (E): CB 30.190 30.190 29.768 0.422 RESID 73 (E): H 8.260 8.260 8.172 0.088 RESID 74 (Y): N 122.520 122.520 122.475 0.045 RESID 74 (Y): HA 4.330 4.330 4.110 0.220 RESID 74 (Y): CA 60.120 60.120 61.169 -1.049 RESID 74 (Y): CB 36.710 36.710 38.425 -1.715 RESID 74 (Y): H 8.240 8.240 8.551 -0.311 RESID 75 (V): N 120.300 120.300 117.816 2.484 RESID 75 (V): HA 2.650 2.650 3.228 -0.578 RESID 75 (V): CA 66.880 66.880 65.744 1.136 RESID 75 (V): CB 30.430 30.430 30.944 -0.513 RESID 75 (V): H 7.980 7.980 8.107 -0.127 RESID 76 (V): N 119.180 119.180 120.549 -1.369 RESID 76 (V): HA 3.330 3.330 3.597 -0.267 RESID 76 (V): CA 66.650 66.650 66.226 0.424 RESID 76 (V): CB 31.590 31.590 31.491 0.099 RESID 76 (V): H 7.560 7.560 7.936 -0.376 RESID 77 (L): N 121.440 121.440 119.858 1.582 RESID 77 (L): HA 4.140 4.140 3.952 0.188 RESID 77 (L): CA 58.180 58.180 58.179 0.001 RESID 77 (L): CB 41.950 41.950 41.590 0.360 RESID 77 (L): H 7.740 7.740 7.312 0.428 RESID 78 (V): N 119.220 119.220 115.033 4.187 RESID 78 (V): HA 3.440 3.440 3.461 -0.021 RESID 78 (V): CA 67.130 67.130 65.044 2.086 RESID 78 (V): CB 31.310 31.310 30.923 0.387 RESID 78 (V): H 8.320 8.320 7.061 1.259 RESID 79 (A): N 124.780 124.780 120.678 4.102 RESID 79 (A): HA 4.010 4.010 4.146 -0.136 RESID 79 (A): CA 55.860 55.860 53.761 2.099 RESID 79 (A): CB 17.960 17.960 18.279 -0.319 RESID 79 (A): H 9.000 9.000 7.729 1.271 RESID 80 (A): N 121.760 121.760 121.370 0.390 RESID 80 (A): HA 3.920 3.920 3.999 -0.079 RESID 80 (A): CA 55.170 55.170 54.561 0.609 RESID 80 (A): CB 17.480 17.480 18.262 -0.782 RESID 80 (A): H 8.240 8.240 7.715 0.525 RESID 81 (L): N 118.310 118.310 117.505 0.805 RESID 81 (L): HA 3.650 3.650 4.116 -0.466 RESID 81 (L): CA 57.310 57.310 57.386 -0.076 RESID 81 (L): CB 40.650 40.650 42.061 -1.411 RESID 81 (L): H 7.920 7.920 7.471 0.449 RESID 82 (T): N 116.240 116.240 115.754 0.486 RESID 82 (T): HA 3.710 3.710 4.059 -0.349 RESID 82 (T): CA 68.770 68.770 66.767 2.003 RESID 82 (T): CB 67.420 67.420 68.807 -1.387 RESID 82 (T): H 8.120 8.120 7.720 0.400 RESID 83 (V): N 120.000 120.000 112.549 7.451 RESID 83 (V): HA 3.030 3.030 3.639 -0.609 RESID 83 (V): CA 64.950 64.950 61.701 3.249 RESID 83 (V): CB 30.850 30.850 31.372 -0.522 RESID 83 (V): H 7.780 7.780 7.278 0.502 RESID 87 (N): N 124.810 124.810 117.631 7.179 RESID 87 (N): HA 4.230 4.230 4.219 0.011 RESID 87 (N): CA 56.030 56.030 53.767 2.263 RESID 87 (N): CB 38.270 38.270 38.093 0.177 RESID 87 (N): H 9.130 9.130 7.714 1.416 RESID 88 (F): N 120.680 120.680 114.158 6.522 RESID 88 (F): HA 4.090 4.090 4.085 0.005 RESID 88 (F): CA 60.830 60.830 59.676 1.153 RESID 88 (F): CB 39.310 39.310 38.773 0.537 RESID 88 (F): H 8.650 8.650 7.782 0.868 RESID 89 (F): N 112.580 112.580 114.739 -2.159 RESID 89 (F): HA 3.800 3.800 4.736 -0.936 RESID 89 (F): CA 58.910 58.910 58.008 0.902 RESID 89 (F): CB 38.880 38.880 41.115 -2.235 RESID 89 (F): H 7.410 7.410 7.637 -0.227 RESID 90 (W): N 118.690 118.690 122.341 -3.651 RESID 90 (W): HA 4.590 4.590 4.697 -0.107 RESID 90 (W): CA 56.300 56.300 56.666 -0.366 RESID 90 (W): CB 31.180 31.180 27.637 3.543 RESID 90 (W): H 7.370 7.370 8.311 -0.941 RESID 91 (E): N 121.380 121.380 119.966 1.414 RESID 91 (E): HA 4.340 4.340 4.380 -0.040 RESID 91 (E): CA 56.470 56.470 56.154 0.316 RESID 91 (E): CB 30.430 30.430 30.859 -0.429 RESID 91 (E): H 7.820 7.820 8.010 -0.190 RESID 92 (N): N 120.640 120.640 122.610 -1.970 RESID 92 (N): HA 4.800 4.800 4.737 0.063 RESID 92 (N): CA 53.540 53.540 53.525 0.015 RESID 92 (N): CB 38.980 38.980 39.068 -0.088 RESID 92 (N): H 8.560 8.560 8.454 0.106 N HA C CA CB H RESID 3 (E): -0.049 0.013 ----- 0.957 -0.510 0.420 RESID 4 (L): 5.958 -0.108 ----- 0.349 1.037 0.968 RESID 5 (E): -0.855 -0.816 ----- 0.538 -0.251 0.296 RESID 6 (T): 0.331 -0.033 ----- 0.748 0.203 0.842 RESID 7 (A): 0.609 0.162 ----- 0.584 -0.140 0.648 RESID 8 (M): -2.349 0.646 ----- -0.988 -2.436 0.496 RESID 9 (E): 1.868 0.083 ----- 0.247 -0.469 0.916 RESID 10 (T): 5.528 -0.241 ----- 2.226 -0.931 0.541 RESID 11 (L): -0.960 -0.208 ----- 1.959 0.773 0.656 RESID 12 (I): 2.840 -0.207 ----- 0.596 1.173 0.615 RESID 13 (N): 2.210 -0.081 ----- 0.570 -0.606 0.962 RESID 14 (V): 2.226 0.171 ----- 0.067 0.166 1.436 RESID 15 (F): 1.062 -0.250 ----- 0.966 0.150 0.113 RESID 16 (H): 1.571 0.846 ----- -2.591 -0.677 1.163 RESID 17 (A): -0.396 -0.206 ----- 0.557 -1.519 0.868 RESID 18 (H): -2.146 -0.248 ----- 1.571 0.194 -0.315 RESID 19 (S): ----- 0.093 ----- 0.406 -2.066 ----- RESID 20 (G): -7.488 ----- ----- -0.253 ----- 0.014 RESID 21 (K): -2.352 -0.398 ----- 1.700 0.100 -0.561 RESID 22 (E): -3.786 0.219 ----- -2.611 1.206 -0.676 RESID 23 (G): 1.253 ----- ----- 1.015 ----- -0.293 RESID 24 (D): 1.618 -0.370 ----- 1.297 0.342 0.196 RESID 25 (K): -0.804 -0.194 ----- -0.847 -0.471 -0.356 RESID 26 (Y): -0.203 0.797 ----- -3.133 -0.635 -0.091 RESID 27 (K): 2.421 0.491 ----- -0.025 0.953 0.333 RESID 28 (L): -0.647 0.042 ----- -1.574 0.714 0.780 RESID 29 (S): 3.007 0.474 ----- -0.998 0.529 0.320 RESID 30 (K): 1.258 -0.234 ----- 1.373 -0.957 0.129 RESID 31 (K): 0.620 0.273 ----- -0.286 0.751 1.192 RESID 32 (E): 2.159 -0.023 ----- -0.178 0.141 -0.790 RESID 33 (L): 0.450 -0.098 ----- 0.035 -1.708 0.854 RESID 34 (K): 1.257 -0.170 ----- 0.409 -0.301 -0.054 RESID 35 (E): -0.963 -0.010 ----- 0.428 -0.693 -0.307 RESID 36 (L): 1.682 -0.158 ----- 0.939 0.868 1.039 RESID 37 (L): 5.759 -0.527 ----- 0.421 0.273 1.122 RESID 38 (Q): -4.254 -0.363 ----- 0.403 0.094 0.293 RESID 39 (T): -6.240 0.140 ----- -1.684 0.758 -0.301 RESID 40 (E): -3.123 0.515 ----- -2.056 0.207 1.247 RESID 41 (L): -0.028 0.546 ----- -0.958 0.774 0.089 RESID 42 (S): -4.739 -0.502 ----- 0.849 -0.001 -0.849 RESID 43 (G): 5.884 ----- ----- -0.653 ----- 1.294 RESID 44 (F): 6.740 0.080 ----- -2.004 -2.515 0.670 RESID 45 (L): -2.659 -0.647 ----- 0.561 -0.471 0.718 RESID 46 (D): -1.312 0.304 ----- -1.250 0.726 -0.418 RESID 47 (A): 2.212 0.266 ----- -0.731 1.298 -0.221 RESID 48 (Q): -1.239 -0.431 ----- 0.703 0.766 -0.304 RESID 49 (K): -2.306 -0.398 ----- -0.986 -3.440 -0.628 RESID 50 (D): -4.639 -0.020 ----- -1.789 0.750 -0.604 RESID 51 (V): -0.487 0.344 ----- -0.640 0.210 -1.007 RESID 52 (D): -0.441 0.027 ----- -0.048 0.526 0.237 RESID 53 (A): -0.321 -0.217 ----- -0.363 -0.099 -0.636 RESID 54 (V): -0.574 -0.173 ----- -0.889 0.867 -0.296 RESID 55 (D): 0.461 -0.138 ----- 0.179 0.089 0.306 RESID 56 (K): -2.132 -0.043 ----- 0.252 -0.120 0.368 RESID 57 (V): -0.272 0.033 ----- -0.656 0.650 -1.107 RESID 58 (M): -0.736 0.037 ----- -0.792 -0.196 0.541 RESID 59 (K): 0.254 0.042 ----- 0.259 0.094 0.352 RESID 60 (E): 0.182 -0.066 ----- 0.283 -1.397 -0.532 RESID 61 (L): -0.842 -0.205 ----- -0.233 -1.283 0.032 RESID 62 (D): -2.659 0.205 ----- -0.879 0.647 -0.403 RESID 63 (E): 2.864 -0.226 ----- 0.237 0.160 0.194 RESID 64 (N): -0.317 0.271 ----- -1.242 0.175 0.156 RESID 65 (G): -3.158 ----- ----- 0.704 ----- -0.293 RESID 66 (D): -4.518 0.074 ----- 0.277 -0.641 0.079 RESID 67 (G): 0.876 ----- ----- -0.182 ----- 0.433 RESID 68 (E): 0.063 0.350 ----- -0.639 0.015 0.233 RESID 69 (V): -4.104 -0.215 ----- 0.076 -1.057 0.487 RESID 70 (D): 0.797 0.552 ----- -2.035 0.072 0.219 RESID 71 (F): -1.564 -0.676 ----- -1.137 0.437 0.706 RESID 72 (Q): -1.872 -0.454 ----- 1.194 0.467 -0.733 RESID 73 (E): 0.898 -0.059 ----- 0.382 0.422 0.088 RESID 74 (Y): 0.045 0.220 ----- -1.049 -1.715 -0.311 RESID 75 (V): 2.484 -0.578 ----- 1.136 -0.513 -0.127 RESID 76 (V): -1.369 -0.267 ----- 0.424 0.099 -0.376 RESID 77 (L): 1.582 0.188 ----- 0.001 0.360 0.428 RESID 78 (V): 4.187 -0.021 ----- 2.086 0.387 1.259 RESID 79 (A): 4.102 -0.136 ----- 2.099 -0.319 1.271 RESID 80 (A): 0.390 -0.079 ----- 0.609 -0.782 0.525 RESID 81 (L): 0.805 -0.466 ----- -0.076 -1.411 0.449 RESID 82 (T): 0.486 -0.349 ----- 2.003 -1.387 0.400 RESID 83 (V): 7.451 -0.609 ----- 3.249 -0.522 0.502 RESID 87 (N): 7.179 0.011 ----- 2.263 0.177 1.416 RESID 88 (F): 6.522 0.005 ----- 1.153 0.537 0.868 RESID 89 (F): -2.159 -0.936 ----- 0.902 -2.235 -0.227 RESID 90 (W): -3.651 -0.107 ----- -0.366 3.543 -0.941 RESID 91 (E): 1.414 -0.040 ----- 0.316 -0.429 -0.190 RESID 92 (N): -1.970 0.063 ----- 0.015 -0.088 0.106 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 87 Average Difference: -0.217 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 93 Average Difference: 0.024 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 88 Average Difference: -0.071 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 83 Average Difference: 0.118 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 87 Average Difference: -0.230 +/- 0.624 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.564 2.156 RESID 2 (S): HA 4.690 4.690 4.503 0.187 RESID 2 (S): CA 57.270 57.270 57.591 -0.321 RESID 2 (S): CB 65.140 65.140 64.799 0.341 RESID 2 (S): H 9.270 9.270 8.707 0.563 RESID 3 (E): N 122.920 122.920 121.689 1.231 RESID 3 (E): HA 4.120 4.120 4.051 0.069 RESID 3 (E): CA 60.490 60.490 59.272 1.218 RESID 3 (E): CB 28.970 28.970 29.512 -0.542 RESID 3 (E): H 9.260 9.260 8.984 0.276 RESID 4 (L): N 121.140 121.140 115.121 6.019 RESID 4 (L): HA 4.040 4.040 4.167 -0.127 RESID 4 (L): CA 58.060 58.060 57.490 0.570 RESID 4 (L): CB 42.190 42.190 40.975 1.215 RESID 4 (L): H 8.920 8.920 7.932 0.988 RESID 5 (E): N 118.710 118.710 120.186 -1.476 RESID 5 (E): HA 3.280 3.280 3.937 -0.657 RESID 5 (E): CA 59.670 59.670 59.481 0.188 RESID 5 (E): CB 29.150 29.150 29.480 -0.331 RESID 5 (E): H 7.880 7.880 7.724 0.156 RESID 6 (T): N 116.050 116.050 116.128 -0.078 RESID 6 (T): HA 4.020 4.020 4.029 -0.009 RESID 6 (T): CA 66.580 66.580 66.072 0.508 RESID 6 (T): CB 68.620 68.620 68.795 -0.175 RESID 6 (T): H 8.440 8.440 7.522 0.918 RESID 7 (A): N 125.840 125.840 125.054 0.786 RESID 7 (A): HA 4.280 4.280 3.999 0.281 RESID 7 (A): CA 55.600 55.600 55.270 0.330 RESID 7 (A): CB 18.070 18.070 18.355 -0.285 RESID 7 (A): H 8.320 8.320 7.486 0.834 RESID 8 (M): N 115.330 115.330 116.639 -1.309 RESID 8 (M): HA 4.860 4.860 4.176 0.684 RESID 8 (M): CA 56.510 56.510 56.836 -0.326 RESID 8 (M): CB 28.930 28.930 30.675 -1.745 RESID 8 (M): H 8.150 8.150 7.846 0.304 RESID 9 (E): N 120.410 120.410 119.241 1.169 RESID 9 (E): HA 4.160 4.160 4.017 0.143 RESID 9 (E): CA 59.950 59.950 59.456 0.494 RESID 9 (E): CB 28.820 28.820 29.630 -0.810 RESID 9 (E): H 8.760 8.760 7.787 0.973 RESID 10 (T): N 118.820 118.820 112.731 6.089 RESID 10 (T): HA 4.130 4.130 4.144 -0.014 RESID 10 (T): CA 67.180 67.180 65.000 2.180 RESID 10 (T): CB 67.770 67.770 68.904 -1.134 RESID 10 (T): H 8.510 8.510 7.778 0.732 RESID 11 (L): N 121.840 121.840 122.261 -0.421 RESID 11 (L): HA 4.080 4.080 4.291 -0.211 RESID 11 (L): CA 60.250 60.250 57.827 2.423 RESID 11 (L): CB 41.900 41.900 41.036 0.864 RESID 11 (L): H 8.380 8.380 7.488 0.892 RESID 12 (I): N 121.310 121.310 118.730 2.580 RESID 12 (I): HA 3.540 3.540 3.712 -0.172 RESID 12 (I): CA 66.120 66.120 65.726 0.394 RESID 12 (I): CB 38.340 38.340 37.217 1.123 RESID 12 (I): H 8.520 8.520 7.649 0.871 RESID 13 (N): N 120.570 120.570 117.484 3.086 RESID 13 (N): HA 4.370 4.370 4.447 -0.077 RESID 13 (N): CA 56.540 56.540 55.935 0.605 RESID 13 (N): CB 37.910 37.910 38.166 -0.256 RESID 13 (N): H 8.700 8.700 7.754 0.946 RESID 14 (V): N 122.040 122.040 119.812 2.228 RESID 14 (V): HA 3.880 3.880 3.707 0.173 RESID 14 (V): CA 66.510 66.510 66.476 0.034 RESID 14 (V): CB 31.820 31.820 31.369 0.451 RESID 14 (V): H 8.900 8.900 7.646 1.254 RESID 15 (F): N 120.410 120.410 119.560 0.850 RESID 15 (F): HA 3.580 3.580 4.010 -0.430 RESID 15 (F): CA 62.380 62.380 61.117 1.262 RESID 15 (F): CB 39.430 39.430 39.134 0.296 RESID 15 (F): H 7.490 7.490 7.477 0.013 RESID 16 (H): N 118.200 118.200 118.523 -0.323 RESID 16 (H): HA 5.220 5.220 4.452 0.768 RESID 16 (H): CA 55.330 55.330 57.689 -2.359 RESID 16 (H): CB 30.180 30.180 30.029 0.151 RESID 16 (H): H 9.280 9.280 8.171 1.109 RESID 17 (A): N 121.060 121.060 123.495 -2.435 RESID 17 (A): HA 3.830 3.830 3.803 0.027 RESID 17 (A): CA 54.430 54.430 54.208 0.222 RESID 17 (A): CB 17.530 17.530 18.254 -0.724 RESID 17 (A): H 8.180 8.180 8.257 -0.077 RESID 18 (H): N 112.580 112.580 112.301 0.279 RESID 18 (H): HA 4.380 4.380 4.603 -0.223 RESID 18 (H): CA 56.430 56.430 54.427 2.003 RESID 18 (H): CB 30.950 30.950 30.569 0.381 RESID 18 (H): H 7.410 7.410 7.626 -0.216 RESID 19 (S): HA 4.100 4.100 4.037 0.063 RESID 19 (S): CA 60.250 60.250 59.872 0.378 RESID 19 (S): CB 61.700 61.700 63.837 -2.137 RESID 20 (G): N 106.830 106.830 113.639 -6.809 RESID 20 (G): CA 45.150 45.150 45.142 0.007 RESID 20 (G): H 8.260 8.260 8.129 0.131 RESID 21 (K): N 120.310 120.310 123.996 -3.686 RESID 21 (K): HA 3.970 3.970 4.295 -0.325 RESID 21 (K): CA 58.500 58.500 57.092 1.408 RESID 21 (K): CB 32.700 32.700 32.572 0.128 RESID 21 (K): H 7.670 7.670 8.418 -0.748 RESID 22 (E): N 117.240 117.240 120.742 -3.502 RESID 22 (E): HA 4.430 4.430 4.238 0.192 RESID 22 (E): CA 55.320 55.320 57.642 -2.322 RESID 22 (E): CB 31.150 31.150 30.013 1.137 RESID 22 (E): H 7.870 7.870 8.547 -0.677 RESID 23 (G): N 107.910 107.910 105.712 2.198 RESID 23 (G): CA 45.860 45.860 44.926 0.934 RESID 23 (G): H 8.110 8.110 8.511 -0.401 RESID 24 (D): N 122.900 122.900 120.379 2.521 RESID 24 (D): HA 4.550 4.550 5.053 -0.503 RESID 24 (D): CA 53.490 53.490 53.105 0.385 RESID 24 (D): CB 42.360 42.360 42.961 -0.601 RESID 24 (D): H 8.180 8.180 8.041 0.139 RESID 25 (K): N 124.810 124.810 122.201 2.609 RESID 25 (K): HA 4.090 4.090 4.507 -0.417 RESID 25 (K): CA 57.380 57.380 58.250 -0.870 RESID 25 (K): CB 31.950 31.950 33.248 -1.298 RESID 25 (K): H 8.440 8.440 8.664 -0.224 RESID 26 (Y): N 117.200 117.200 118.376 -1.176 RESID 26 (Y): HA 5.120 5.120 4.382 0.738 RESID 26 (Y): CA 57.350 57.350 59.515 -2.165 RESID 26 (Y): CB 37.670 37.670 38.221 -0.551 RESID 26 (Y): H 8.490 8.490 8.342 0.148 RESID 27 (K): N 118.320 118.320 116.343 1.977 RESID 27 (K): HA 5.480 5.480 4.947 0.533 RESID 27 (K): CA 53.760 53.760 54.224 -0.464 RESID 27 (K): CB 37.420 37.420 35.909 1.511 RESID 27 (K): H 7.870 7.870 7.665 0.205 RESID 28 (L): N 121.530 121.530 122.831 -1.301 RESID 28 (L): HA 4.720 4.720 4.771 -0.051 RESID 28 (L): CA 52.720 52.720 54.008 -1.288 RESID 28 (L): CB 46.380 46.380 46.156 0.224 RESID 28 (L): H 8.840 8.840 8.145 0.695 RESID 29 (S): N 120.620 120.620 118.253 2.367 RESID 29 (S): HA 5.040 5.040 4.581 0.459 RESID 29 (S): CA 57.850 57.850 59.200 -1.350 RESID 29 (S): CB 64.240 64.240 63.965 0.274 RESID 29 (S): H 8.940 8.940 8.615 0.325 RESID 30 (K): N 124.390 124.390 122.783 1.607 RESID 30 (K): HA 3.860 3.860 4.112 -0.252 RESID 30 (K): CA 61.460 61.460 59.919 1.542 RESID 30 (K): CB 31.820 31.820 32.712 -0.892 RESID 30 (K): H 8.810 8.810 8.659 0.151 RESID 31 (K): N 120.250 120.250 119.527 0.723 RESID 31 (K): HA 4.170 4.170 3.906 0.264 RESID 31 (K): CA 59.290 59.290 59.566 -0.277 RESID 31 (K): CB 32.470 32.470 31.695 0.775 RESID 31 (K): H 8.740 8.740 7.712 1.028 RESID 32 (E): N 121.570 121.570 119.318 2.252 RESID 32 (E): HA 4.080 4.080 4.100 -0.020 RESID 32 (E): CA 58.280 58.280 58.462 -0.182 RESID 32 (E): CB 29.240 29.240 29.039 0.201 RESID 32 (E): H 7.790 7.790 8.541 -0.751 RESID 33 (L): N 121.720 121.720 121.670 0.050 RESID 33 (L): HA 4.000 4.000 4.053 -0.053 RESID 33 (L): CA 57.190 57.190 57.620 -0.430 RESID 33 (L): CB 40.480 40.480 42.059 -1.579 RESID 33 (L): H 8.890 8.890 8.082 0.808 RESID 34 (K): N 120.420 120.420 119.764 0.656 RESID 34 (K): HA 3.620 3.620 3.805 -0.185 RESID 34 (K): CA 60.840 60.840 60.586 0.254 RESID 34 (K): CB 31.750 31.750 32.019 -0.269 RESID 34 (K): H 8.420 8.420 8.217 0.203 RESID 35 (E): N 117.260 117.260 118.099 -0.839 RESID 35 (E): HA 4.070 4.070 4.085 -0.015 RESID 35 (E): CA 59.250 59.250 58.830 0.420 RESID 35 (E): CB 29.050 29.050 29.600 -0.550 RESID 35 (E): H 7.220 7.220 7.613 -0.393 RESID 36 (L): N 122.740 122.740 120.878 1.862 RESID 36 (L): HA 3.730 3.730 3.976 -0.246 RESID 36 (L): CA 59.220 59.220 57.923 1.297 RESID 36 (L): CB 42.200 42.200 41.379 0.821 RESID 36 (L): H 8.330 8.330 7.775 0.555 RESID 37 (L): N 120.360 120.360 115.218 5.142 RESID 37 (L): HA 3.680 3.680 4.222 -0.542 RESID 37 (L): CA 58.270 58.270 57.921 0.349 RESID 37 (L): CB 41.500 41.500 41.296 0.204 RESID 37 (L): H 8.790 8.790 7.911 0.879 RESID 38 (Q): N 113.560 113.560 117.824 -4.264 RESID 38 (Q): HA 3.720 3.720 4.114 -0.394 RESID 38 (Q): CA 58.680 58.680 58.278 0.402 RESID 38 (Q): CB 28.760 28.760 28.650 0.110 RESID 38 (Q): H 8.100 8.100 8.333 -0.233 RESID 39 (T): N 109.810 109.810 116.226 -6.416 RESID 39 (T): HA 4.280 4.280 4.160 0.120 RESID 39 (T): CA 64.510 64.510 65.950 -1.440 RESID 39 (T): CB 69.740 69.740 69.055 0.685 RESID 39 (T): H 7.690 7.690 7.829 -0.139 RESID 40 (E): N 118.480 118.480 121.400 -2.920 RESID 40 (E): HA 4.730 4.730 4.216 0.514 RESID 40 (E): CA 56.690 56.690 58.706 -2.017 RESID 40 (E): CB 30.090 30.090 29.910 0.180 RESID 40 (E): H 9.000 9.000 7.761 1.239 RESID 41 (L): N 120.000 120.000 120.175 -0.175 RESID 41 (L): HA 5.150 5.150 4.620 0.530 RESID 41 (L): CA 53.240 53.240 53.951 -0.711 RESID 41 (L): CB 42.250 42.250 41.522 0.728 RESID 41 (L): H 7.890 7.890 7.856 0.034 RESID 42 (S): N 112.560 112.560 117.074 -4.514 RESID 42 (S): HA 3.840 3.840 4.357 -0.517 RESID 42 (S): CA 61.610 61.610 60.540 1.070 RESID 42 (S): CB 62.780 62.780 63.084 -0.304 RESID 42 (S): H 6.890 6.890 7.597 -0.707 RESID 43 (G): N 114.540 114.540 109.726 4.814 RESID 43 (G): CA 46.660 46.660 47.227 -0.567 RESID 43 (G): H 9.310 9.310 8.053 1.257 RESID 44 (F): N 125.000 125.000 118.717 6.283 RESID 44 (F): HA 4.580 4.580 4.449 0.131 RESID 44 (F): CA 57.610 57.610 59.931 -2.321 RESID 44 (F): CB 36.460 36.460 38.906 -2.446 RESID 44 (F): H 8.400 8.400 7.500 0.900 RESID 45 (L): N 116.880 116.880 119.533 -2.653 RESID 45 (L): HA 3.510 3.510 4.029 -0.519 RESID 45 (L): CA 57.240 57.240 57.443 -0.203 RESID 45 (L): CB 41.520 41.520 41.964 -0.444 RESID 45 (L): H 8.550 8.550 7.646 0.904 RESID 46 (D): N 119.260 119.260 119.880 -0.620 RESID 46 (D): HA 4.720 4.720 4.433 0.287 RESID 46 (D): CA 55.130 55.130 56.964 -1.834 RESID 46 (D): CB 41.460 41.460 40.481 0.979 RESID 46 (D): H 7.460 7.460 7.973 -0.513 RESID 47 (A): N 124.850 124.850 122.317 2.533 RESID 47 (A): HA 4.540 4.540 4.320 0.220 RESID 47 (A): CA 50.690 50.690 51.387 -0.697 RESID 47 (A): CB 18.790 18.790 17.315 1.475 RESID 47 (A): H 7.620 7.620 7.504 0.116 RESID 48 (Q): N 116.830 116.830 118.051 -1.221 RESID 48 (Q): HA 3.800 3.800 4.264 -0.464 RESID 48 (Q): CA 57.150 57.150 56.431 0.719 RESID 48 (Q): CB 29.810 29.810 29.183 0.627 RESID 48 (Q): H 7.740 7.740 7.950 -0.210 RESID 49 (K): N 121.570 121.570 123.639 -2.069 RESID 49 (K): HA 4.120 4.120 4.552 -0.432 RESID 49 (K): CA 55.830 55.830 56.946 -1.116 RESID 49 (K): CB 31.050 31.050 34.525 -3.475 RESID 49 (K): H 7.790 7.790 8.375 -0.585 RESID 50 (D): N 118.910 118.910 124.079 -5.169 RESID 50 (D): HA 4.690 4.690 4.644 0.046 RESID 50 (D): CA 51.830 51.830 53.710 -1.880 RESID 50 (D): CB 39.950 39.950 39.395 0.555 RESID 50 (D): H 7.480 7.480 8.172 -0.692 RESID 51 (V): N 122.060 122.060 121.525 0.535 RESID 51 (V): HA 3.900 3.900 3.621 0.279 RESID 51 (V): CA 64.730 64.730 65.642 -0.912 RESID 51 (V): CB 31.950 31.950 31.127 0.823 RESID 51 (V): H 7.820 7.820 8.797 -0.977 RESID 52 (D): N 120.090 120.090 120.158 -0.068 RESID 52 (D): HA 4.380 4.380 4.342 0.038 RESID 52 (D): CA 57.260 57.260 57.782 -0.522 RESID 52 (D): CB 40.580 40.580 40.460 0.120 RESID 52 (D): H 8.190 8.190 8.463 -0.273 RESID 53 (A): N 122.110 122.110 122.591 -0.481 RESID 53 (A): HA 4.040 4.040 4.238 -0.198 RESID 53 (A): CA 54.600 54.600 54.994 -0.394 RESID 53 (A): CB 18.680 18.680 18.769 -0.089 RESID 53 (A): H 7.620 7.620 8.778 -1.158 RESID 54 (V): N 118.070 118.070 119.092 -1.022 RESID 54 (V): HA 3.420 3.420 3.557 -0.137 RESID 54 (V): CA 66.340 66.340 67.347 -1.006 RESID 54 (V): CB 32.010 32.010 31.120 0.890 RESID 54 (V): H 7.380 7.380 7.637 -0.257 RESID 55 (D): N 119.590 119.590 118.887 0.703 RESID 55 (D): HA 4.310 4.310 4.371 -0.061 RESID 55 (D): CA 57.370 57.370 57.551 -0.181 RESID 55 (D): CB 40.960 40.960 40.938 0.022 RESID 55 (D): H 8.500 8.500 8.265 0.235 RESID 56 (K): N 118.010 118.010 119.953 -1.943 RESID 56 (K): HA 3.940 3.940 3.953 -0.013 RESID 56 (K): CA 59.760 59.760 59.474 0.286 RESID 56 (K): CB 32.510 32.510 32.563 -0.053 RESID 56 (K): H 7.970 7.970 7.419 0.551 RESID 57 (V): N 119.390 119.390 120.228 -0.838 RESID 57 (V): HA 3.710 3.710 3.603 0.107 RESID 57 (V): CA 66.040 66.040 66.577 -0.537 RESID 57 (V): CB 32.100 32.100 31.484 0.616 RESID 57 (V): H 7.310 7.310 8.474 -1.164 RESID 58 (M): N 116.040 116.040 116.474 -0.434 RESID 58 (M): HA 4.120 4.120 4.059 0.061 RESID 58 (M): CA 57.430 57.430 57.956 -0.526 RESID 58 (M): CB 31.260 31.260 31.452 -0.192 RESID 58 (M): H 8.370 8.370 8.048 0.322 RESID 59 (K): N 118.900 118.900 118.758 0.142 RESID 59 (K): HA 4.070 4.070 4.076 -0.006 RESID 59 (K): CA 59.130 59.130 58.963 0.167 RESID 59 (K): CB 32.390 32.390 32.242 0.148 RESID 59 (K): H 8.600 8.600 8.202 0.398 RESID 60 (E): N 119.880 119.880 119.685 0.195 RESID 60 (E): HA 4.040 4.040 4.059 -0.019 RESID 60 (E): CA 59.530 59.530 59.369 0.161 RESID 60 (E): CB 28.550 28.550 29.782 -1.232 RESID 60 (E): H 7.430 7.430 7.822 -0.392 RESID 61 (L): N 116.900 116.900 117.289 -0.389 RESID 61 (L): HA 3.940 3.940 4.204 -0.264 RESID 61 (L): CA 57.210 57.210 57.129 0.081 RESID 61 (L): CB 40.530 40.530 41.713 -1.183 RESID 61 (L): H 7.600 7.600 7.414 0.186 RESID 62 (D): N 115.990 115.990 119.108 -3.118 RESID 62 (D): HA 4.470 4.470 4.277 0.193 RESID 62 (D): CA 56.120 56.120 57.060 -0.941 RESID 62 (D): CB 41.530 41.530 40.887 0.643 RESID 62 (D): H 7.590 7.590 7.769 -0.179 RESID 63 (E): N 118.920 118.920 117.405 1.515 RESID 63 (E): HA 4.110 4.110 4.272 -0.162 RESID 63 (E): CA 58.030 58.030 58.222 -0.192 RESID 63 (E): CB 30.000 30.000 29.627 0.373 RESID 63 (E): H 8.120 8.120 7.780 0.340 RESID 64 (N): N 117.750 117.750 118.092 -0.342 RESID 64 (N): HA 5.170 5.170 4.953 0.217 RESID 64 (N): CA 51.870 51.870 52.482 -0.612 RESID 64 (N): CB 38.610 38.610 38.455 0.155 RESID 64 (N): H 7.730 7.730 7.647 0.083 RESID 65 (G): N 107.100 107.100 109.483 -2.383 RESID 65 (G): CA 47.880 47.880 46.908 0.972 RESID 65 (G): H 7.750 7.750 7.727 0.023 RESID 66 (D): N 115.630 115.630 120.246 -4.616 RESID 66 (D): HA 4.830 4.830 4.754 0.076 RESID 66 (D): CA 54.050 54.050 54.171 -0.121 RESID 66 (D): CB 40.560 40.560 40.563 -0.003 RESID 66 (D): H 8.320 8.320 8.153 0.167 RESID 67 (G): N 109.240 109.240 109.233 0.007 RESID 67 (G): CA 44.790 44.790 44.933 -0.143 RESID 67 (G): H 8.260 8.260 7.983 0.277 RESID 68 (E): N 117.540 117.540 117.509 0.031 RESID 68 (E): HA 5.250 5.250 4.893 0.357 RESID 68 (E): CA 54.970 54.970 55.520 -0.549 RESID 68 (E): CB 33.890 33.890 34.068 -0.178 RESID 68 (E): H 8.500 8.500 8.161 0.339 RESID 69 (V): N 115.550 115.550 119.320 -3.770 RESID 69 (V): HA 4.960 4.960 4.673 0.287 RESID 69 (V): CA 59.070 59.070 59.593 -0.523 RESID 69 (V): CB 35.010 35.010 35.285 -0.275 RESID 69 (V): H 9.190 9.190 8.938 0.252 RESID 70 (D): N 121.130 121.130 119.745 1.385 RESID 70 (D): HA 5.560 5.560 5.016 0.544 RESID 70 (D): CA 51.000 51.000 52.938 -1.938 RESID 70 (D): CB 42.670 42.670 42.433 0.237 RESID 70 (D): H 8.320 8.320 8.178 0.142 RESID 71 (F): N 119.290 119.290 120.618 -1.328 RESID 71 (F): HA 3.470 3.470 4.266 -0.796 RESID 71 (F): CA 61.460 61.460 62.381 -0.921 RESID 71 (F): CB 40.230 40.230 39.988 0.242 RESID 71 (F): H 9.480 9.480 8.768 0.712 RESID 72 (Q): N 116.810 116.810 118.804 -1.994 RESID 72 (Q): HA 3.410 3.410 3.910 -0.500 RESID 72 (Q): CA 60.650 60.650 59.417 1.233 RESID 72 (Q): CB 28.730 28.730 28.347 0.383 RESID 72 (Q): H 8.140 8.140 8.803 -0.663 RESID 73 (E): N 119.590 119.590 118.754 0.836 RESID 73 (E): HA 3.960 3.960 3.990 -0.030 RESID 73 (E): CA 59.130 59.130 58.822 0.308 RESID 73 (E): CB 30.190 30.190 29.707 0.483 RESID 73 (E): H 8.260 8.260 8.029 0.231 RESID 74 (Y): N 122.520 122.520 121.974 0.546 RESID 74 (Y): HA 4.330 4.330 4.076 0.254 RESID 74 (Y): CA 60.120 60.120 61.081 -0.961 RESID 74 (Y): CB 36.710 36.710 38.185 -1.475 RESID 74 (Y): H 8.240 8.240 8.347 -0.107 RESID 75 (V): N 120.300 120.300 117.822 2.478 RESID 75 (V): HA 2.650 2.650 2.955 -0.305 RESID 75 (V): CA 66.880 66.880 65.937 0.943 RESID 75 (V): CB 30.430 30.430 31.334 -0.904 RESID 75 (V): H 7.980 7.980 8.068 -0.088 RESID 76 (V): N 119.180 119.180 119.400 -0.220 RESID 76 (V): HA 3.330 3.330 3.574 -0.244 RESID 76 (V): CA 66.650 66.650 65.814 0.836 RESID 76 (V): CB 31.590 31.590 31.403 0.187 RESID 76 (V): H 7.560 7.560 8.261 -0.701 RESID 77 (L): N 121.440 121.440 119.779 1.661 RESID 77 (L): HA 4.140 4.140 4.094 0.046 RESID 77 (L): CA 58.180 58.180 57.499 0.681 RESID 77 (L): CB 41.950 41.950 41.093 0.857 RESID 77 (L): H 7.740 7.740 7.258 0.482 RESID 78 (V): N 119.220 119.220 115.984 3.236 RESID 78 (V): HA 3.440 3.440 3.566 -0.126 RESID 78 (V): CA 67.130 67.130 64.956 2.174 RESID 78 (V): CB 31.310 31.310 30.075 1.235 RESID 78 (V): H 8.320 8.320 7.135 1.185 RESID 79 (A): N 124.780 124.780 121.711 3.069 RESID 79 (A): HA 4.010 4.010 4.108 -0.098 RESID 79 (A): CA 55.860 55.860 53.899 1.961 RESID 79 (A): CB 17.960 17.960 18.241 -0.281 RESID 79 (A): H 9.000 9.000 8.083 0.917 RESID 80 (A): N 121.760 121.760 121.236 0.524 RESID 80 (A): HA 3.920 3.920 4.008 -0.088 RESID 80 (A): CA 55.170 55.170 54.447 0.723 RESID 80 (A): CB 17.480 17.480 18.268 -0.788 RESID 80 (A): H 8.240 8.240 7.406 0.834 RESID 81 (L): N 118.310 118.310 117.705 0.605 RESID 81 (L): HA 3.650 3.650 4.096 -0.446 RESID 81 (L): CA 57.310 57.310 57.390 -0.080 RESID 81 (L): CB 40.650 40.650 41.920 -1.270 RESID 81 (L): H 7.920 7.920 7.417 0.503 RESID 82 (T): N 116.240 116.240 115.545 0.695 RESID 82 (T): HA 3.710 3.710 4.014 -0.304 RESID 82 (T): CA 68.770 68.770 66.604 2.166 RESID 82 (T): CB 67.420 67.420 68.327 -0.907 RESID 82 (T): H 8.120 8.120 7.610 0.510 RESID 83 (V): N 120.000 120.000 112.042 7.958 RESID 83 (V): HA 3.030 3.030 3.610 -0.580 RESID 83 (V): CA 64.950 64.950 61.450 3.500 RESID 83 (V): CB 30.850 30.850 31.252 -0.402 RESID 83 (V): H 7.780 7.780 7.206 0.574 RESID 87 (N): N 124.810 124.810 117.060 7.750 RESID 87 (N): HA 4.230 4.230 4.028 0.202 RESID 87 (N): CA 56.030 56.030 54.001 2.029 RESID 87 (N): CB 38.270 38.270 37.853 0.417 RESID 87 (N): H 9.130 9.130 7.183 1.947 RESID 88 (F): N 120.680 120.680 114.507 6.173 RESID 88 (F): HA 4.090 4.090 4.049 0.041 RESID 88 (F): CA 60.830 60.830 58.952 1.878 RESID 88 (F): CB 39.310 39.310 38.316 0.994 RESID 88 (F): H 8.650 8.650 6.527 2.123 RESID 89 (F): N 112.580 112.580 113.544 -0.964 RESID 89 (F): HA 3.800 3.800 4.727 -0.927 RESID 89 (F): CA 58.910 58.910 56.640 2.270 RESID 89 (F): CB 38.880 38.880 39.877 -0.997 RESID 89 (F): H 7.410 7.410 6.947 0.463 RESID 90 (W): N 118.690 118.690 119.965 -1.275 RESID 90 (W): HA 4.590 4.590 4.557 0.033 RESID 90 (W): CA 56.300 56.300 56.759 -0.459 RESID 90 (W): CB 31.180 31.180 29.018 2.162 RESID 90 (W): H 7.370 7.370 7.417 -0.047 RESID 91 (E): N 121.380 121.380 118.755 2.625 RESID 91 (E): HA 4.340 4.340 4.409 -0.069 RESID 91 (E): CA 56.470 56.470 56.616 -0.146 RESID 91 (E): CB 30.430 30.430 30.880 -0.450 RESID 91 (E): H 7.820 7.820 7.720 0.100 RESID 92 (N): N 120.640 120.640 123.425 -2.785 RESID 92 (N): HA 4.800 4.800 4.821 -0.021 RESID 92 (N): CA 53.540 53.540 53.888 -0.348 RESID 92 (N): CB 38.980 38.980 38.684 0.296 RESID 92 (N): H 8.560 8.560 8.723 -0.163 N HA C CA CB H RESID 3 (E): 1.231 0.069 ----- 1.218 -0.542 0.276 RESID 4 (L): 6.019 -0.127 ----- 0.570 1.215 0.988 RESID 5 (E): -1.476 -0.657 ----- 0.188 -0.331 0.156 RESID 6 (T): -0.078 -0.009 ----- 0.508 -0.175 0.918 RESID 7 (A): 0.786 0.281 ----- 0.330 -0.285 0.834 RESID 8 (M): -1.309 0.684 ----- -0.326 -1.745 0.304 RESID 9 (E): 1.169 0.143 ----- 0.494 -0.810 0.973 RESID 10 (T): 6.089 -0.014 ----- 2.180 -1.134 0.732 RESID 11 (L): -0.421 -0.211 ----- 2.423 0.864 0.892 RESID 12 (I): 2.580 -0.172 ----- 0.394 1.123 0.871 RESID 13 (N): 3.086 -0.077 ----- 0.605 -0.256 0.946 RESID 14 (V): 2.228 0.173 ----- 0.034 0.451 1.254 RESID 15 (F): 0.850 -0.430 ----- 1.262 0.296 0.013 RESID 16 (H): -0.323 0.768 ----- -2.359 0.151 1.109 RESID 17 (A): -2.435 0.027 ----- 0.222 -0.724 -0.077 RESID 18 (H): 0.279 -0.223 ----- 2.003 0.381 -0.216 RESID 19 (S): ----- 0.063 ----- 0.378 -2.137 ----- RESID 20 (G): -6.809 ----- ----- 0.007 ----- 0.131 RESID 21 (K): -3.686 -0.325 ----- 1.408 0.128 -0.748 RESID 22 (E): -3.502 0.192 ----- -2.322 1.137 -0.677 RESID 23 (G): 2.198 ----- ----- 0.934 ----- -0.401 RESID 24 (D): 2.521 -0.503 ----- 0.385 -0.601 0.139 RESID 25 (K): 2.609 -0.417 ----- -0.870 -1.298 -0.224 RESID 26 (Y): -1.176 0.738 ----- -2.165 -0.551 0.148 RESID 27 (K): 1.977 0.533 ----- -0.464 1.511 0.205 RESID 28 (L): -1.301 -0.051 ----- -1.288 0.224 0.695 RESID 29 (S): 2.367 0.459 ----- -1.350 0.274 0.325 RESID 30 (K): 1.607 -0.252 ----- 1.542 -0.892 0.151 RESID 31 (K): 0.723 0.264 ----- -0.277 0.775 1.028 RESID 32 (E): 2.252 -0.020 ----- -0.182 0.201 -0.751 RESID 33 (L): 0.050 -0.053 ----- -0.430 -1.579 0.808 RESID 34 (K): 0.656 -0.185 ----- 0.254 -0.269 0.203 RESID 35 (E): -0.839 -0.015 ----- 0.420 -0.550 -0.393 RESID 36 (L): 1.862 -0.246 ----- 1.297 0.821 0.555 RESID 37 (L): 5.142 -0.542 ----- 0.349 0.204 0.879 RESID 38 (Q): -4.264 -0.394 ----- 0.402 0.110 -0.233 RESID 39 (T): -6.416 0.120 ----- -1.440 0.685 -0.139 RESID 40 (E): -2.920 0.514 ----- -2.017 0.180 1.239 RESID 41 (L): -0.175 0.530 ----- -0.711 0.728 0.034 RESID 42 (S): -4.514 -0.517 ----- 1.070 -0.304 -0.707 RESID 43 (G): 4.814 ----- ----- -0.567 ----- 1.257 RESID 44 (F): 6.283 0.131 ----- -2.321 -2.446 0.900 RESID 45 (L): -2.653 -0.519 ----- -0.203 -0.444 0.904 RESID 46 (D): -0.620 0.287 ----- -1.834 0.979 -0.513 RESID 47 (A): 2.533 0.220 ----- -0.697 1.475 0.116 RESID 48 (Q): -1.221 -0.464 ----- 0.719 0.627 -0.210 RESID 49 (K): -2.069 -0.432 ----- -1.116 -3.475 -0.585 RESID 50 (D): -5.169 0.046 ----- -1.880 0.555 -0.692 RESID 51 (V): 0.535 0.279 ----- -0.912 0.823 -0.977 RESID 52 (D): -0.068 0.038 ----- -0.522 0.120 -0.273 RESID 53 (A): -0.481 -0.198 ----- -0.394 -0.089 -1.158 RESID 54 (V): -1.022 -0.137 ----- -1.006 0.890 -0.257 RESID 55 (D): 0.703 -0.061 ----- -0.181 0.022 0.235 RESID 56 (K): -1.943 -0.013 ----- 0.286 -0.053 0.551 RESID 57 (V): -0.838 0.107 ----- -0.537 0.616 -1.164 RESID 58 (M): -0.434 0.061 ----- -0.526 -0.192 0.322 RESID 59 (K): 0.142 -0.006 ----- 0.167 0.148 0.398 RESID 60 (E): 0.195 -0.019 ----- 0.161 -1.232 -0.392 RESID 61 (L): -0.389 -0.264 ----- 0.081 -1.183 0.186 RESID 62 (D): -3.118 0.193 ----- -0.941 0.643 -0.179 RESID 63 (E): 1.515 -0.162 ----- -0.192 0.373 0.340 RESID 64 (N): -0.342 0.217 ----- -0.612 0.155 0.083 RESID 65 (G): -2.383 ----- ----- 0.972 ----- 0.023 RESID 66 (D): -4.616 0.076 ----- -0.121 -0.003 0.167 RESID 67 (G): 0.007 ----- ----- -0.143 ----- 0.277 RESID 68 (E): 0.031 0.357 ----- -0.549 -0.178 0.339 RESID 69 (V): -3.770 0.287 ----- -0.523 -0.275 0.252 RESID 70 (D): 1.385 0.544 ----- -1.938 0.237 0.142 RESID 71 (F): -1.328 -0.796 ----- -0.921 0.242 0.712 RESID 72 (Q): -1.994 -0.500 ----- 1.233 0.383 -0.663 RESID 73 (E): 0.836 -0.030 ----- 0.308 0.483 0.231 RESID 74 (Y): 0.546 0.254 ----- -0.961 -1.475 -0.107 RESID 75 (V): 2.478 -0.305 ----- 0.943 -0.904 -0.088 RESID 76 (V): -0.220 -0.244 ----- 0.836 0.187 -0.701 RESID 77 (L): 1.661 0.046 ----- 0.681 0.857 0.482 RESID 78 (V): 3.236 -0.126 ----- 2.174 1.235 1.185 RESID 79 (A): 3.069 -0.098 ----- 1.961 -0.281 0.917 RESID 80 (A): 0.524 -0.088 ----- 0.723 -0.788 0.834 RESID 81 (L): 0.605 -0.446 ----- -0.080 -1.270 0.503 RESID 82 (T): 0.695 -0.304 ----- 2.166 -0.907 0.510 RESID 83 (V): 7.958 -0.580 ----- 3.500 -0.402 0.574 RESID 87 (N): 7.750 0.202 ----- 2.029 0.417 1.947 RESID 88 (F): 6.173 0.041 ----- 1.878 0.994 2.123 RESID 89 (F): -0.964 -0.927 ----- 2.270 -0.997 0.463 RESID 90 (W): -1.275 0.033 ----- -0.459 2.162 -0.047 RESID 91 (E): 2.625 -0.069 ----- -0.146 -0.450 0.100 RESID 92 (N): -2.785 -0.021 ----- -0.348 0.296 -0.163 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 87 Average Difference: -0.292 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 93 Average Difference: 0.015 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 88 Average Difference: -0.077 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 0.923 ppm Count: 83 Average Difference: 0.054 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 87 Average Difference: -0.249 +/- 0.642 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 117.722 0.998 RESID 2 (S): HA 4.690 4.690 4.740 -0.050 RESID 2 (S): CA 57.270 57.270 57.328 -0.058 RESID 2 (S): CB 65.140 65.140 65.761 -0.621 RESID 2 (S): H 9.270 9.270 8.400 0.870 RESID 3 (E): N 122.920 122.920 121.590 1.330 RESID 3 (E): HA 4.120 4.120 4.132 -0.012 RESID 3 (E): CA 60.490 60.490 59.519 0.971 RESID 3 (E): CB 28.970 28.970 29.504 -0.534 RESID 3 (E): H 9.260 9.260 9.039 0.221 RESID 4 (L): N 121.140 121.140 116.083 5.057 RESID 4 (L): HA 4.040 4.040 4.116 -0.076 RESID 4 (L): CA 58.060 58.060 57.920 0.140 RESID 4 (L): CB 42.190 42.190 41.051 1.139 RESID 4 (L): H 8.920 8.920 8.018 0.902 RESID 5 (E): N 118.710 118.710 119.931 -1.221 RESID 5 (E): HA 3.280 3.280 4.035 -0.755 RESID 5 (E): CA 59.670 59.670 59.285 0.385 RESID 5 (E): CB 29.150 29.150 29.395 -0.245 RESID 5 (E): H 7.880 7.880 7.660 0.220 RESID 6 (T): N 116.050 116.050 115.793 0.257 RESID 6 (T): HA 4.020 4.020 4.008 0.012 RESID 6 (T): CA 66.580 66.580 66.518 0.062 RESID 6 (T): CB 68.620 68.620 68.620 0.000 RESID 6 (T): H 8.440 8.440 7.641 0.799 RESID 7 (A): N 125.840 125.840 125.214 0.626 RESID 7 (A): HA 4.280 4.280 4.126 0.154 RESID 7 (A): CA 55.600 55.600 54.872 0.728 RESID 7 (A): CB 18.070 18.070 18.292 -0.222 RESID 7 (A): H 8.320 8.320 8.039 0.281 RESID 8 (M): N 115.330 115.330 116.895 -1.565 RESID 8 (M): HA 4.860 4.860 4.123 0.737 RESID 8 (M): CA 56.510 56.510 58.951 -2.441 RESID 8 (M): CB 28.930 28.930 32.104 -3.174 RESID 8 (M): H 8.150 8.150 7.948 0.202 RESID 9 (E): N 120.410 120.410 117.712 2.698 RESID 9 (E): HA 4.160 4.160 4.083 0.077 RESID 9 (E): CA 59.950 59.950 59.513 0.437 RESID 9 (E): CB 28.820 28.820 29.604 -0.784 RESID 9 (E): H 8.760 8.760 7.971 0.789 RESID 10 (T): N 118.820 118.820 113.856 4.964 RESID 10 (T): HA 4.130 4.130 4.394 -0.264 RESID 10 (T): CA 67.180 67.180 65.678 1.502 RESID 10 (T): CB 67.770 67.770 69.072 -1.302 RESID 10 (T): H 8.510 8.510 8.286 0.224 RESID 11 (L): N 121.840 121.840 122.724 -0.884 RESID 11 (L): HA 4.080 4.080 4.323 -0.243 RESID 11 (L): CA 60.250 60.250 58.259 1.991 RESID 11 (L): CB 41.900 41.900 40.993 0.907 RESID 11 (L): H 8.380 8.380 7.950 0.430 RESID 12 (I): N 121.310 121.310 118.609 2.701 RESID 12 (I): HA 3.540 3.540 3.603 -0.063 RESID 12 (I): CA 66.120 66.120 65.315 0.805 RESID 12 (I): CB 38.340 38.340 37.158 1.182 RESID 12 (I): H 8.520 8.520 7.638 0.882 RESID 13 (N): N 120.570 120.570 119.047 1.523 RESID 13 (N): HA 4.370 4.370 4.392 -0.022 RESID 13 (N): CA 56.540 56.540 56.213 0.327 RESID 13 (N): CB 37.910 37.910 38.425 -0.515 RESID 13 (N): H 8.700 8.700 7.621 1.079 RESID 14 (V): N 122.040 122.040 119.399 2.641 RESID 14 (V): HA 3.880 3.880 3.753 0.127 RESID 14 (V): CA 66.510 66.510 65.708 0.802 RESID 14 (V): CB 31.820 31.820 31.140 0.680 RESID 14 (V): H 8.900 8.900 7.511 1.389 RESID 15 (F): N 120.410 120.410 120.254 0.156 RESID 15 (F): HA 3.580 3.580 3.947 -0.367 RESID 15 (F): CA 62.380 62.380 61.010 1.370 RESID 15 (F): CB 39.430 39.430 39.251 0.179 RESID 15 (F): H 7.490 7.490 7.294 0.196 RESID 16 (H): N 118.200 118.200 119.261 -1.061 RESID 16 (H): HA 5.220 5.220 4.373 0.847 RESID 16 (H): CA 55.330 55.330 57.364 -2.034 RESID 16 (H): CB 30.180 30.180 29.936 0.244 RESID 16 (H): H 9.280 9.280 8.550 0.730 RESID 17 (A): N 121.060 121.060 122.381 -1.321 RESID 17 (A): HA 3.830 3.830 3.931 -0.101 RESID 17 (A): CA 54.430 54.430 54.175 0.255 RESID 17 (A): CB 17.530 17.530 18.645 -1.115 RESID 17 (A): H 8.180 8.180 7.952 0.228 RESID 18 (H): N 112.580 112.580 114.387 -1.807 RESID 18 (H): HA 4.380 4.380 4.579 -0.199 RESID 18 (H): CA 56.430 56.430 54.723 1.707 RESID 18 (H): CB 30.950 30.950 31.134 -0.184 RESID 18 (H): H 7.410 7.410 7.473 -0.063 RESID 19 (S): HA 4.100 4.100 3.918 0.182 RESID 19 (S): CA 60.250 60.250 59.744 0.506 RESID 19 (S): CB 61.700 61.700 63.295 -1.595 RESID 20 (G): N 106.830 106.830 115.362 -8.532 RESID 20 (G): CA 45.150 45.150 45.403 -0.252 RESID 20 (G): H 8.260 8.260 8.384 -0.124 RESID 21 (K): N 120.310 120.310 123.039 -2.729 RESID 21 (K): HA 3.970 3.970 4.412 -0.442 RESID 21 (K): CA 58.500 58.500 57.479 1.021 RESID 21 (K): CB 32.700 32.700 33.460 -0.760 RESID 21 (K): H 7.670 7.670 8.308 -0.638 RESID 22 (E): N 117.240 117.240 120.215 -2.975 RESID 22 (E): HA 4.430 4.430 4.381 0.049 RESID 22 (E): CA 55.320 55.320 56.380 -1.060 RESID 22 (E): CB 31.150 31.150 29.785 1.365 RESID 22 (E): H 7.870 7.870 8.594 -0.724 RESID 23 (G): N 107.910 107.910 107.256 0.654 RESID 23 (G): CA 45.860 45.860 44.814 1.046 RESID 23 (G): H 8.110 8.110 8.356 -0.246 RESID 24 (D): N 122.900 122.900 123.165 -0.265 RESID 24 (D): HA 4.550 4.550 4.935 -0.385 RESID 24 (D): CA 53.490 53.490 53.751 -0.261 RESID 24 (D): CB 42.360 42.360 41.643 0.717 RESID 24 (D): H 8.180 8.180 9.262 -1.082 RESID 25 (K): N 124.810 124.810 124.528 0.282 RESID 25 (K): HA 4.090 4.090 4.218 -0.128 RESID 25 (K): CA 57.380 57.380 59.588 -2.208 RESID 25 (K): CB 31.950 31.950 32.734 -0.784 RESID 25 (K): H 8.440 8.440 8.682 -0.242 RESID 26 (Y): N 117.200 117.200 114.063 3.137 RESID 26 (Y): HA 5.120 5.120 4.483 0.637 RESID 26 (Y): CA 57.350 57.350 60.418 -3.068 RESID 26 (Y): CB 37.670 37.670 38.292 -0.622 RESID 26 (Y): H 8.490 8.490 8.613 -0.123 RESID 27 (K): N 118.320 118.320 115.974 2.346 RESID 27 (K): HA 5.480 5.480 5.021 0.459 RESID 27 (K): CA 53.760 53.760 53.862 -0.102 RESID 27 (K): CB 37.420 37.420 36.072 1.348 RESID 27 (K): H 7.870 7.870 7.612 0.258 RESID 28 (L): N 121.530 121.530 121.684 -0.154 RESID 28 (L): HA 4.720 4.720 4.709 0.011 RESID 28 (L): CA 52.720 52.720 53.595 -0.875 RESID 28 (L): CB 46.380 46.380 45.776 0.604 RESID 28 (L): H 8.840 8.840 8.077 0.763 RESID 29 (S): N 120.620 120.620 116.576 4.044 RESID 29 (S): HA 5.040 5.040 4.488 0.552 RESID 29 (S): CA 57.850 57.850 59.785 -1.935 RESID 29 (S): CB 64.240 64.240 64.116 0.124 RESID 29 (S): H 8.940 8.940 8.625 0.315 RESID 30 (K): N 124.390 124.390 121.973 2.417 RESID 30 (K): HA 3.860 3.860 4.114 -0.254 RESID 30 (K): CA 61.460 61.460 60.233 1.228 RESID 30 (K): CB 31.820 31.820 32.629 -0.809 RESID 30 (K): H 8.810 8.810 8.818 -0.008 RESID 31 (K): N 120.250 120.250 119.406 0.844 RESID 31 (K): HA 4.170 4.170 3.986 0.184 RESID 31 (K): CA 59.290 59.290 59.248 0.042 RESID 31 (K): CB 32.470 32.470 31.290 1.180 RESID 31 (K): H 8.740 8.740 7.652 1.088 RESID 32 (E): N 121.570 121.570 119.406 2.164 RESID 32 (E): HA 4.080 4.080 4.126 -0.046 RESID 32 (E): CA 58.280 58.280 58.752 -0.471 RESID 32 (E): CB 29.240 29.240 28.834 0.406 RESID 32 (E): H 7.790 7.790 8.521 -0.731 RESID 33 (L): N 121.720 121.720 121.588 0.132 RESID 33 (L): HA 4.000 4.000 4.163 -0.163 RESID 33 (L): CA 57.190 57.190 57.071 0.119 RESID 33 (L): CB 40.480 40.480 42.206 -1.726 RESID 33 (L): H 8.890 8.890 7.883 1.007 RESID 34 (K): N 120.420 120.420 119.057 1.363 RESID 34 (K): HA 3.620 3.620 3.788 -0.168 RESID 34 (K): CA 60.840 60.840 60.378 0.462 RESID 34 (K): CB 31.750 31.750 32.081 -0.331 RESID 34 (K): H 8.420 8.420 8.500 -0.080 RESID 35 (E): N 117.260 117.260 117.869 -0.609 RESID 35 (E): HA 4.070 4.070 4.098 -0.028 RESID 35 (E): CA 59.250 59.250 58.486 0.764 RESID 35 (E): CB 29.050 29.050 29.838 -0.788 RESID 35 (E): H 7.220 7.220 7.576 -0.356 RESID 36 (L): N 122.740 122.740 121.319 1.421 RESID 36 (L): HA 3.730 3.730 3.923 -0.193 RESID 36 (L): CA 59.220 59.220 58.081 1.139 RESID 36 (L): CB 42.200 42.200 41.407 0.793 RESID 36 (L): H 8.330 8.330 7.651 0.679 RESID 37 (L): N 120.360 120.360 115.142 5.218 RESID 37 (L): HA 3.680 3.680 4.224 -0.544 RESID 37 (L): CA 58.270 58.270 57.872 0.398 RESID 37 (L): CB 41.500 41.500 41.177 0.323 RESID 37 (L): H 8.790 8.790 7.704 1.086 RESID 38 (Q): N 113.560 113.560 118.135 -4.575 RESID 38 (Q): HA 3.720 3.720 4.061 -0.341 RESID 38 (Q): CA 58.680 58.680 58.421 0.259 RESID 38 (Q): CB 28.760 28.760 28.499 0.261 RESID 38 (Q): H 8.100 8.100 7.934 0.166 RESID 39 (T): N 109.810 109.810 115.434 -5.624 RESID 39 (T): HA 4.280 4.280 4.187 0.093 RESID 39 (T): CA 64.510 64.510 65.729 -1.219 RESID 39 (T): CB 69.740 69.740 69.112 0.628 RESID 39 (T): H 7.690 7.690 7.815 -0.125 RESID 40 (E): N 118.480 118.480 120.967 -2.487 RESID 40 (E): HA 4.730 4.730 4.306 0.424 RESID 40 (E): CA 56.690 56.690 58.557 -1.867 RESID 40 (E): CB 30.090 30.090 30.019 0.071 RESID 40 (E): H 9.000 9.000 7.794 1.206 RESID 41 (L): N 120.000 120.000 120.599 -0.599 RESID 41 (L): HA 5.150 5.150 4.613 0.537 RESID 41 (L): CA 53.240 53.240 53.984 -0.744 RESID 41 (L): CB 42.250 42.250 41.408 0.842 RESID 41 (L): H 7.890 7.890 7.915 -0.025 RESID 42 (S): N 112.560 112.560 116.645 -4.085 RESID 42 (S): HA 3.840 3.840 4.368 -0.528 RESID 42 (S): CA 61.610 61.610 61.286 0.324 RESID 42 (S): CB 62.780 62.780 63.121 -0.341 RESID 42 (S): H 6.890 6.890 7.617 -0.727 RESID 43 (G): N 114.540 114.540 109.559 4.981 RESID 43 (G): CA 46.660 46.660 47.190 -0.530 RESID 43 (G): H 9.310 9.310 8.066 1.244 RESID 44 (F): N 125.000 125.000 118.941 6.059 RESID 44 (F): HA 4.580 4.580 4.416 0.164 RESID 44 (F): CA 57.610 57.610 59.747 -2.137 RESID 44 (F): CB 36.460 36.460 38.870 -2.410 RESID 44 (F): H 8.400 8.400 7.652 0.748 RESID 45 (L): N 116.880 116.880 121.214 -4.334 RESID 45 (L): HA 3.510 3.510 4.059 -0.549 RESID 45 (L): CA 57.240 57.240 57.112 0.128 RESID 45 (L): CB 41.520 41.520 41.653 -0.133 RESID 45 (L): H 8.550 8.550 7.504 1.046 RESID 46 (D): N 119.260 119.260 120.221 -0.961 RESID 46 (D): HA 4.720 4.720 4.369 0.351 RESID 46 (D): CA 55.130 55.130 56.567 -1.437 RESID 46 (D): CB 41.460 41.460 40.654 0.806 RESID 46 (D): H 7.460 7.460 7.929 -0.469 RESID 47 (A): N 124.850 124.850 122.678 2.172 RESID 47 (A): HA 4.540 4.540 4.278 0.262 RESID 47 (A): CA 50.690 50.690 51.452 -0.762 RESID 47 (A): CB 18.790 18.790 17.554 1.236 RESID 47 (A): H 7.620 7.620 7.571 0.049 RESID 48 (Q): N 116.830 116.830 118.547 -1.717 RESID 48 (Q): HA 3.800 3.800 4.233 -0.433 RESID 48 (Q): CA 57.150 57.150 56.551 0.599 RESID 48 (Q): CB 29.810 29.810 28.329 1.481 RESID 48 (Q): H 7.740 7.740 8.030 -0.290 RESID 49 (K): N 121.570 121.570 124.505 -2.935 RESID 49 (K): HA 4.120 4.120 4.577 -0.457 RESID 49 (K): CA 55.830 55.830 56.591 -0.761 RESID 49 (K): CB 31.050 31.050 34.155 -3.105 RESID 49 (K): H 7.790 7.790 8.744 -0.954 RESID 50 (D): N 118.910 118.910 122.847 -3.937 RESID 50 (D): HA 4.690 4.690 4.711 -0.021 RESID 50 (D): CA 51.830 51.830 53.823 -1.993 RESID 50 (D): CB 39.950 39.950 39.270 0.680 RESID 50 (D): H 7.480 7.480 8.188 -0.708 RESID 51 (V): N 122.060 122.060 122.530 -0.470 RESID 51 (V): HA 3.900 3.900 3.592 0.308 RESID 51 (V): CA 64.730 64.730 65.636 -0.906 RESID 51 (V): CB 31.950 31.950 31.700 0.250 RESID 51 (V): H 7.820 7.820 8.580 -0.760 RESID 52 (D): N 120.090 120.090 120.107 -0.017 RESID 52 (D): HA 4.380 4.380 4.316 0.064 RESID 52 (D): CA 57.260 57.260 57.477 -0.217 RESID 52 (D): CB 40.580 40.580 39.923 0.657 RESID 52 (D): H 8.190 8.190 8.420 -0.230 RESID 53 (A): N 122.110 122.110 122.229 -0.119 RESID 53 (A): HA 4.040 4.040 4.230 -0.190 RESID 53 (A): CA 54.600 54.600 54.983 -0.383 RESID 53 (A): CB 18.680 18.680 18.721 -0.041 RESID 53 (A): H 7.620 7.620 8.865 -1.245 RESID 54 (V): N 118.070 118.070 118.668 -0.598 RESID 54 (V): HA 3.420 3.420 3.549 -0.129 RESID 54 (V): CA 66.340 66.340 67.516 -1.176 RESID 54 (V): CB 32.010 32.010 31.624 0.386 RESID 54 (V): H 7.380 7.380 7.760 -0.380 RESID 55 (D): N 119.590 119.590 118.272 1.318 RESID 55 (D): HA 4.310 4.310 4.504 -0.194 RESID 55 (D): CA 57.370 57.370 57.293 0.077 RESID 55 (D): CB 40.960 40.960 41.105 -0.145 RESID 55 (D): H 8.500 8.500 8.097 0.403 RESID 56 (K): N 118.010 118.010 120.383 -2.373 RESID 56 (K): HA 3.940 3.940 4.057 -0.117 RESID 56 (K): CA 59.760 59.760 59.233 0.527 RESID 56 (K): CB 32.510 32.510 32.667 -0.157 RESID 56 (K): H 7.970 7.970 7.547 0.423 RESID 57 (V): N 119.390 119.390 120.195 -0.805 RESID 57 (V): HA 3.710 3.710 4.203 -0.493 RESID 57 (V): CA 66.040 66.040 64.455 1.585 RESID 57 (V): CB 32.100 32.100 31.911 0.189 RESID 57 (V): H 7.310 7.310 8.421 -1.111 RESID 58 (M): N 116.040 116.040 118.076 -2.036 RESID 58 (M): HA 4.120 4.120 4.016 0.104 RESID 58 (M): CA 57.430 57.430 59.523 -2.093 RESID 58 (M): CB 31.260 31.260 32.485 -1.225 RESID 58 (M): H 8.370 8.370 7.697 0.673 RESID 59 (K): N 118.900 118.900 118.118 0.782 RESID 59 (K): HA 4.070 4.070 4.052 0.018 RESID 59 (K): CA 59.130 59.130 59.318 -0.188 RESID 59 (K): CB 32.390 32.390 31.830 0.560 RESID 59 (K): H 8.600 8.600 8.359 0.241 RESID 60 (E): N 119.880 119.880 120.887 -1.007 RESID 60 (E): HA 4.040 4.040 4.025 0.015 RESID 60 (E): CA 59.530 59.530 59.384 0.146 RESID 60 (E): CB 28.550 28.550 29.576 -1.026 RESID 60 (E): H 7.430 7.430 7.465 -0.035 RESID 61 (L): N 116.900 116.900 117.544 -0.644 RESID 61 (L): HA 3.940 3.940 4.023 -0.083 RESID 61 (L): CA 57.210 57.210 57.902 -0.692 RESID 61 (L): CB 40.530 40.530 41.480 -0.950 RESID 61 (L): H 7.600 7.600 7.455 0.145 RESID 62 (D): N 115.990 115.990 119.318 -3.328 RESID 62 (D): HA 4.470 4.470 4.309 0.161 RESID 62 (D): CA 56.120 56.120 57.367 -1.247 RESID 62 (D): CB 41.530 41.530 40.756 0.774 RESID 62 (D): H 7.590 7.590 7.679 -0.089 RESID 63 (E): N 118.920 118.920 118.104 0.816 RESID 63 (E): HA 4.110 4.110 4.183 -0.073 RESID 63 (E): CA 58.030 58.030 58.632 -0.602 RESID 63 (E): CB 30.000 30.000 29.562 0.438 RESID 63 (E): H 8.120 8.120 7.955 0.165 RESID 64 (N): N 117.750 117.750 117.879 -0.129 RESID 64 (N): HA 5.170 5.170 4.872 0.298 RESID 64 (N): CA 51.870 51.870 53.237 -1.367 RESID 64 (N): CB 38.610 38.610 38.434 0.176 RESID 64 (N): H 7.730 7.730 7.779 -0.049 RESID 65 (G): N 107.100 107.100 109.399 -2.299 RESID 65 (G): CA 47.880 47.880 47.298 0.582 RESID 65 (G): H 7.750 7.750 7.626 0.124 RESID 66 (D): N 115.630 115.630 121.039 -5.409 RESID 66 (D): HA 4.830 4.830 4.696 0.134 RESID 66 (D): CA 54.050 54.050 54.235 -0.185 RESID 66 (D): CB 40.560 40.560 39.884 0.676 RESID 66 (D): H 8.320 8.320 8.082 0.238 RESID 67 (G): N 109.240 109.240 108.309 0.931 RESID 67 (G): CA 44.790 44.790 44.770 0.020 RESID 67 (G): H 8.260 8.260 8.118 0.142 RESID 68 (E): N 117.540 117.540 118.655 -1.115 RESID 68 (E): HA 5.250 5.250 4.617 0.633 RESID 68 (E): CA 54.970 54.970 55.663 -0.693 RESID 68 (E): CB 33.890 33.890 33.240 0.650 RESID 68 (E): H 8.500 8.500 8.343 0.157 RESID 69 (V): N 115.550 115.550 119.651 -4.101 RESID 69 (V): HA 4.960 4.960 4.604 0.356 RESID 69 (V): CA 59.070 59.070 59.350 -0.280 RESID 69 (V): CB 35.010 35.010 36.297 -1.288 RESID 69 (V): H 9.190 9.190 8.596 0.594 RESID 70 (D): N 121.130 121.130 120.502 0.628 RESID 70 (D): HA 5.560 5.560 4.893 0.667 RESID 70 (D): CA 51.000 51.000 52.747 -1.747 RESID 70 (D): CB 42.670 42.670 42.284 0.386 RESID 70 (D): H 8.320 8.320 8.161 0.159 RESID 71 (F): N 119.290 119.290 119.937 -0.647 RESID 71 (F): HA 3.470 3.470 3.837 -0.367 RESID 71 (F): CA 61.460 61.460 61.992 -0.532 RESID 71 (F): CB 40.230 40.230 39.420 0.810 RESID 71 (F): H 9.480 9.480 8.675 0.805 RESID 72 (Q): N 116.810 116.810 118.420 -1.610 RESID 72 (Q): HA 3.410 3.410 3.846 -0.436 RESID 72 (Q): CA 60.650 60.650 59.145 1.505 RESID 72 (Q): CB 28.730 28.730 27.712 1.018 RESID 72 (Q): H 8.140 8.140 8.691 -0.551 RESID 73 (E): N 119.590 119.590 119.400 0.190 RESID 73 (E): HA 3.960 3.960 4.063 -0.103 RESID 73 (E): CA 59.130 59.130 58.798 0.332 RESID 73 (E): CB 30.190 30.190 29.425 0.765 RESID 73 (E): H 8.260 8.260 8.103 0.157 RESID 74 (Y): N 122.520 122.520 121.532 0.988 RESID 74 (Y): HA 4.330 4.330 4.043 0.287 RESID 74 (Y): CA 60.120 60.120 61.240 -1.121 RESID 74 (Y): CB 36.710 36.710 38.373 -1.663 RESID 74 (Y): H 8.240 8.240 8.131 0.109 RESID 75 (V): N 120.300 120.300 118.072 2.228 RESID 75 (V): HA 2.650 2.650 3.225 -0.575 RESID 75 (V): CA 66.880 66.880 66.632 0.248 RESID 75 (V): CB 30.430 30.430 31.085 -0.655 RESID 75 (V): H 7.980 7.980 8.102 -0.122 RESID 76 (V): N 119.180 119.180 118.556 0.624 RESID 76 (V): HA 3.330 3.330 3.520 -0.190 RESID 76 (V): CA 66.650 66.650 65.837 0.813 RESID 76 (V): CB 31.590 31.590 31.370 0.220 RESID 76 (V): H 7.560 7.560 7.701 -0.141 RESID 77 (L): N 121.440 121.440 119.092 2.348 RESID 77 (L): HA 4.140 4.140 3.993 0.147 RESID 77 (L): CA 58.180 58.180 57.300 0.880 RESID 77 (L): CB 41.950 41.950 41.804 0.146 RESID 77 (L): H 7.740 7.740 7.217 0.523 RESID 78 (V): N 119.220 119.220 116.209 3.011 RESID 78 (V): HA 3.440 3.440 3.511 -0.071 RESID 78 (V): CA 67.130 67.130 65.340 1.790 RESID 78 (V): CB 31.310 31.310 31.157 0.153 RESID 78 (V): H 8.320 8.320 7.198 1.122 RESID 79 (A): N 124.780 124.780 121.141 3.639 RESID 79 (A): HA 4.010 4.010 4.248 -0.238 RESID 79 (A): CA 55.860 55.860 53.725 2.135 RESID 79 (A): CB 17.960 17.960 18.503 -0.543 RESID 79 (A): H 9.000 9.000 8.427 0.573 RESID 80 (A): N 121.760 121.760 121.418 0.342 RESID 80 (A): HA 3.920 3.920 3.970 -0.050 RESID 80 (A): CA 55.170 55.170 54.621 0.549 RESID 80 (A): CB 17.480 17.480 18.218 -0.738 RESID 80 (A): H 8.240 8.240 7.543 0.697 RESID 81 (L): N 118.310 118.310 117.501 0.809 RESID 81 (L): HA 3.650 3.650 4.083 -0.433 RESID 81 (L): CA 57.310 57.310 57.255 0.055 RESID 81 (L): CB 40.650 40.650 42.000 -1.350 RESID 81 (L): H 7.920 7.920 7.429 0.491 RESID 82 (T): N 116.240 116.240 116.200 0.040 RESID 82 (T): HA 3.710 3.710 4.014 -0.304 RESID 82 (T): CA 68.770 68.770 66.811 1.959 RESID 82 (T): CB 67.420 67.420 68.680 -1.260 RESID 82 (T): H 8.120 8.120 7.586 0.534 RESID 83 (V): N 120.000 120.000 112.215 7.785 RESID 83 (V): HA 3.030 3.030 3.585 -0.555 RESID 83 (V): CA 64.950 64.950 61.499 3.451 RESID 83 (V): CB 30.850 30.850 31.355 -0.505 RESID 83 (V): H 7.780 7.780 7.292 0.488 RESID 87 (N): N 124.810 124.810 117.300 7.510 RESID 87 (N): HA 4.230 4.230 4.211 0.019 RESID 87 (N): CA 56.030 56.030 53.978 2.052 RESID 87 (N): CB 38.270 38.270 38.445 -0.175 RESID 87 (N): H 9.130 9.130 7.579 1.551 RESID 88 (F): N 120.680 120.680 116.914 3.766 RESID 88 (F): HA 4.090 4.090 4.115 -0.025 RESID 88 (F): CA 60.830 60.830 59.330 1.500 RESID 88 (F): CB 39.310 39.310 38.959 0.351 RESID 88 (F): H 8.650 8.650 7.712 0.938 RESID 89 (F): N 112.580 112.580 115.141 -2.561 RESID 89 (F): HA 3.800 3.800 4.646 -0.846 RESID 89 (F): CA 58.910 58.910 57.635 1.275 RESID 89 (F): CB 38.880 38.880 40.679 -1.799 RESID 89 (F): H 7.410 7.410 7.453 -0.043 RESID 90 (W): N 118.690 118.690 122.477 -3.787 RESID 90 (W): HA 4.590 4.590 4.705 -0.115 RESID 90 (W): CA 56.300 56.300 56.413 -0.113 RESID 90 (W): CB 31.180 31.180 27.558 3.622 RESID 90 (W): H 7.370 7.370 8.355 -0.985 RESID 91 (E): N 121.380 121.380 119.991 1.389 RESID 91 (E): HA 4.340 4.340 4.398 -0.058 RESID 91 (E): CA 56.470 56.470 56.160 0.310 RESID 91 (E): CB 30.430 30.430 30.847 -0.417 RESID 91 (E): H 7.820 7.820 8.249 -0.429 RESID 92 (N): N 120.640 120.640 123.864 -3.224 RESID 92 (N): HA 4.800 4.800 4.703 0.097 RESID 92 (N): CA 53.540 53.540 54.305 -0.765 RESID 92 (N): CB 38.980 38.980 38.839 0.141 RESID 92 (N): H 8.560 8.560 8.661 -0.101 N HA C CA CB H RESID 3 (E): 1.330 -0.012 ----- 0.971 -0.534 0.221 RESID 4 (L): 5.057 -0.076 ----- 0.140 1.139 0.902 RESID 5 (E): -1.221 -0.755 ----- 0.385 -0.245 0.220 RESID 6 (T): 0.257 0.012 ----- 0.062 0.000 0.799 RESID 7 (A): 0.626 0.154 ----- 0.728 -0.222 0.281 RESID 8 (M): -1.565 0.737 ----- -2.441 -3.174 0.202 RESID 9 (E): 2.698 0.077 ----- 0.437 -0.784 0.789 RESID 10 (T): 4.964 -0.264 ----- 1.502 -1.302 0.224 RESID 11 (L): -0.884 -0.243 ----- 1.991 0.907 0.430 RESID 12 (I): 2.701 -0.063 ----- 0.805 1.182 0.882 RESID 13 (N): 1.523 -0.022 ----- 0.327 -0.515 1.079 RESID 14 (V): 2.641 0.127 ----- 0.802 0.680 1.389 RESID 15 (F): 0.156 -0.367 ----- 1.370 0.179 0.196 RESID 16 (H): -1.061 0.847 ----- -2.034 0.244 0.730 RESID 17 (A): -1.321 -0.101 ----- 0.255 -1.115 0.228 RESID 18 (H): -1.807 -0.199 ----- 1.707 -0.184 -0.063 RESID 19 (S): ----- 0.182 ----- 0.506 -1.595 ----- RESID 20 (G): -8.532 ----- ----- -0.252 ----- -0.124 RESID 21 (K): -2.729 -0.442 ----- 1.021 -0.760 -0.638 RESID 22 (E): -2.975 0.049 ----- -1.060 1.365 -0.724 RESID 23 (G): 0.654 ----- ----- 1.046 ----- -0.246 RESID 24 (D): -0.265 -0.385 ----- -0.261 0.717 -1.082 RESID 25 (K): 0.282 -0.128 ----- -2.208 -0.784 -0.242 RESID 26 (Y): 3.137 0.637 ----- -3.068 -0.622 -0.123 RESID 27 (K): 2.346 0.459 ----- -0.102 1.348 0.258 RESID 28 (L): -0.154 0.011 ----- -0.875 0.604 0.763 RESID 29 (S): 4.044 0.552 ----- -1.935 0.124 0.315 RESID 30 (K): 2.417 -0.254 ----- 1.228 -0.809 -0.008 RESID 31 (K): 0.844 0.184 ----- 0.042 1.180 1.088 RESID 32 (E): 2.164 -0.046 ----- -0.471 0.406 -0.731 RESID 33 (L): 0.132 -0.163 ----- 0.119 -1.726 1.007 RESID 34 (K): 1.363 -0.168 ----- 0.462 -0.331 -0.080 RESID 35 (E): -0.609 -0.028 ----- 0.764 -0.788 -0.356 RESID 36 (L): 1.421 -0.193 ----- 1.139 0.793 0.679 RESID 37 (L): 5.218 -0.544 ----- 0.398 0.323 1.086 RESID 38 (Q): -4.575 -0.341 ----- 0.259 0.261 0.166 RESID 39 (T): -5.624 0.093 ----- -1.219 0.628 -0.125 RESID 40 (E): -2.487 0.424 ----- -1.867 0.071 1.206 RESID 41 (L): -0.599 0.537 ----- -0.744 0.842 -0.025 RESID 42 (S): -4.085 -0.528 ----- 0.324 -0.341 -0.727 RESID 43 (G): 4.981 ----- ----- -0.530 ----- 1.244 RESID 44 (F): 6.059 0.164 ----- -2.137 -2.410 0.748 RESID 45 (L): -4.334 -0.549 ----- 0.128 -0.133 1.046 RESID 46 (D): -0.961 0.351 ----- -1.437 0.806 -0.469 RESID 47 (A): 2.172 0.262 ----- -0.762 1.236 0.049 RESID 48 (Q): -1.717 -0.433 ----- 0.599 1.481 -0.290 RESID 49 (K): -2.935 -0.457 ----- -0.761 -3.105 -0.954 RESID 50 (D): -3.937 -0.021 ----- -1.993 0.680 -0.708 RESID 51 (V): -0.470 0.308 ----- -0.906 0.250 -0.760 RESID 52 (D): -0.017 0.064 ----- -0.217 0.657 -0.230 RESID 53 (A): -0.119 -0.190 ----- -0.383 -0.041 -1.245 RESID 54 (V): -0.598 -0.129 ----- -1.176 0.386 -0.380 RESID 55 (D): 1.318 -0.194 ----- 0.077 -0.145 0.403 RESID 56 (K): -2.373 -0.117 ----- 0.527 -0.157 0.423 RESID 57 (V): -0.805 -0.493 ----- 1.585 0.189 -1.111 RESID 58 (M): -2.036 0.104 ----- -2.093 -1.225 0.673 RESID 59 (K): 0.782 0.018 ----- -0.188 0.560 0.241 RESID 60 (E): -1.007 0.015 ----- 0.146 -1.026 -0.035 RESID 61 (L): -0.644 -0.083 ----- -0.692 -0.950 0.145 RESID 62 (D): -3.328 0.161 ----- -1.247 0.774 -0.089 RESID 63 (E): 0.816 -0.073 ----- -0.602 0.438 0.165 RESID 64 (N): -0.129 0.298 ----- -1.367 0.176 -0.049 RESID 65 (G): -2.299 ----- ----- 0.582 ----- 0.124 RESID 66 (D): -5.409 0.134 ----- -0.185 0.676 0.238 RESID 67 (G): 0.931 ----- ----- 0.020 ----- 0.142 RESID 68 (E): -1.115 0.633 ----- -0.693 0.650 0.157 RESID 69 (V): -4.101 0.356 ----- -0.280 -1.288 0.594 RESID 70 (D): 0.628 0.667 ----- -1.747 0.386 0.159 RESID 71 (F): -0.647 -0.367 ----- -0.532 0.810 0.805 RESID 72 (Q): -1.610 -0.436 ----- 1.505 1.018 -0.551 RESID 73 (E): 0.190 -0.103 ----- 0.332 0.765 0.157 RESID 74 (Y): 0.988 0.287 ----- -1.121 -1.663 0.109 RESID 75 (V): 2.228 -0.575 ----- 0.248 -0.655 -0.122 RESID 76 (V): 0.624 -0.190 ----- 0.813 0.220 -0.141 RESID 77 (L): 2.348 0.147 ----- 0.880 0.146 0.523 RESID 78 (V): 3.011 -0.071 ----- 1.790 0.153 1.122 RESID 79 (A): 3.639 -0.238 ----- 2.135 -0.543 0.573 RESID 80 (A): 0.342 -0.050 ----- 0.549 -0.738 0.697 RESID 81 (L): 0.809 -0.433 ----- 0.055 -1.350 0.491 RESID 82 (T): 0.040 -0.304 ----- 1.959 -1.260 0.534 RESID 83 (V): 7.785 -0.555 ----- 3.451 -0.505 0.488 RESID 87 (N): 7.510 0.019 ----- 2.052 -0.175 1.551 RESID 88 (F): 3.766 -0.025 ----- 1.500 0.351 0.938 RESID 89 (F): -2.561 -0.846 ----- 1.275 -1.799 -0.043 RESID 90 (W): -3.787 -0.115 ----- -0.113 3.622 -0.985 RESID 91 (E): 1.389 -0.058 ----- 0.310 -0.417 -0.429 RESID 92 (N): -3.224 0.097 ----- -0.765 0.141 -0.101 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 87 Average Difference: -0.100 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 93 Average Difference: 0.014 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 88 Average Difference: -0.009 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 83 Average Difference: 0.078 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 87 Average Difference: -0.190 +/- 0.616 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 115.820 2.900 RESID 2 (S): HA 4.690 4.690 4.476 0.214 RESID 2 (S): CA 57.270 57.270 57.010 0.261 RESID 2 (S): CB 65.140 65.140 64.673 0.467 RESID 2 (S): H 9.270 9.270 7.822 1.448 RESID 3 (E): N 122.920 122.920 123.295 -0.375 RESID 3 (E): HA 4.120 4.120 4.107 0.013 RESID 3 (E): CA 60.490 60.490 59.032 1.458 RESID 3 (E): CB 28.970 28.970 29.683 -0.713 RESID 3 (E): H 9.260 9.260 8.887 0.373 RESID 4 (L): N 121.140 121.140 116.882 4.258 RESID 4 (L): HA 4.040 4.040 4.045 -0.005 RESID 4 (L): CA 58.060 58.060 58.140 -0.080 RESID 4 (L): CB 42.190 42.190 41.306 0.884 RESID 4 (L): H 8.920 8.920 7.545 1.375 RESID 5 (E): N 118.710 118.710 119.885 -1.175 RESID 5 (E): HA 3.280 3.280 3.988 -0.708 RESID 5 (E): CA 59.670 59.670 59.404 0.266 RESID 5 (E): CB 29.150 29.150 29.511 -0.361 RESID 5 (E): H 7.880 7.880 7.948 -0.068 RESID 6 (T): N 116.050 116.050 116.439 -0.389 RESID 6 (T): HA 4.020 4.020 3.971 0.049 RESID 6 (T): CA 66.580 66.580 66.026 0.554 RESID 6 (T): CB 68.620 68.620 68.720 -0.100 RESID 6 (T): H 8.440 8.440 7.524 0.916 RESID 7 (A): N 125.840 125.840 124.942 0.898 RESID 7 (A): HA 4.280 4.280 4.008 0.272 RESID 7 (A): CA 55.600 55.600 55.080 0.520 RESID 7 (A): CB 18.070 18.070 18.277 -0.207 RESID 7 (A): H 8.320 8.320 7.911 0.409 RESID 8 (M): N 115.330 115.330 117.791 -2.461 RESID 8 (M): HA 4.860 4.860 4.099 0.761 RESID 8 (M): CA 56.510 56.510 57.803 -1.293 RESID 8 (M): CB 28.930 28.930 30.950 -2.020 RESID 8 (M): H 8.150 8.150 7.750 0.400 RESID 9 (E): N 120.410 120.410 118.761 1.649 RESID 9 (E): HA 4.160 4.160 3.985 0.175 RESID 9 (E): CA 59.950 59.950 59.401 0.549 RESID 9 (E): CB 28.820 28.820 29.630 -0.810 RESID 9 (E): H 8.760 8.760 7.765 0.995 RESID 10 (T): N 118.820 118.820 112.307 6.513 RESID 10 (T): HA 4.130 4.130 4.335 -0.205 RESID 10 (T): CA 67.180 67.180 65.103 2.077 RESID 10 (T): CB 67.770 67.770 69.175 -1.405 RESID 10 (T): H 8.510 8.510 8.183 0.327 RESID 11 (L): N 121.840 121.840 122.609 -0.769 RESID 11 (L): HA 4.080 4.080 4.308 -0.228 RESID 11 (L): CA 60.250 60.250 57.659 2.591 RESID 11 (L): CB 41.900 41.900 40.984 0.916 RESID 11 (L): H 8.380 8.380 7.547 0.833 RESID 12 (I): N 121.310 121.310 118.844 2.466 RESID 12 (I): HA 3.540 3.540 3.299 0.241 RESID 12 (I): CA 66.120 66.120 65.462 0.658 RESID 12 (I): CB 38.340 38.340 37.033 1.307 RESID 12 (I): H 8.520 8.520 7.781 0.739 RESID 13 (N): N 120.570 120.570 118.000 2.570 RESID 13 (N): HA 4.370 4.370 4.377 -0.007 RESID 13 (N): CA 56.540 56.540 56.039 0.501 RESID 13 (N): CB 37.910 37.910 38.389 -0.479 RESID 13 (N): H 8.700 8.700 7.666 1.034 RESID 14 (V): N 122.040 122.040 120.132 1.908 RESID 14 (V): HA 3.880 3.880 3.753 0.127 RESID 14 (V): CA 66.510 66.510 66.247 0.263 RESID 14 (V): CB 31.820 31.820 31.358 0.462 RESID 14 (V): H 8.900 8.900 7.503 1.397 RESID 15 (F): N 120.410 120.410 120.854 -0.444 RESID 15 (F): HA 3.580 3.580 3.995 -0.415 RESID 15 (F): CA 62.380 62.380 61.667 0.713 RESID 15 (F): CB 39.430 39.430 38.995 0.436 RESID 15 (F): H 7.490 7.490 7.449 0.041 RESID 16 (H): N 118.200 118.200 117.209 0.991 RESID 16 (H): HA 5.220 5.220 4.388 0.832 RESID 16 (H): CA 55.330 55.330 58.151 -2.821 RESID 16 (H): CB 30.180 30.180 30.085 0.095 RESID 16 (H): H 9.280 9.280 8.138 1.142 RESID 17 (A): N 121.060 121.060 121.932 -0.872 RESID 17 (A): HA 3.830 3.830 3.889 -0.059 RESID 17 (A): CA 54.430 54.430 54.319 0.111 RESID 17 (A): CB 17.530 17.530 18.350 -0.820 RESID 17 (A): H 8.180 8.180 7.799 0.381 RESID 18 (H): N 112.580 112.580 116.412 -3.832 RESID 18 (H): HA 4.380 4.380 4.595 -0.215 RESID 18 (H): CA 56.430 56.430 54.994 1.436 RESID 18 (H): CB 30.950 30.950 29.977 0.973 RESID 18 (H): H 7.410 7.410 7.902 -0.492 RESID 19 (S): HA 4.100 4.100 4.356 -0.256 RESID 19 (S): CA 60.250 60.250 59.163 1.087 RESID 19 (S): CB 61.700 61.700 63.418 -1.718 RESID 20 (G): N 106.830 106.830 112.567 -5.737 RESID 20 (G): CA 45.150 45.150 45.698 -0.548 RESID 20 (G): H 8.260 8.260 8.318 -0.058 RESID 21 (K): N 120.310 120.310 124.517 -4.207 RESID 21 (K): HA 3.970 3.970 4.344 -0.374 RESID 21 (K): CA 58.500 58.500 56.819 1.681 RESID 21 (K): CB 32.700 32.700 32.396 0.304 RESID 21 (K): H 7.670 7.670 7.903 -0.233 RESID 22 (E): N 117.240 117.240 121.107 -3.867 RESID 22 (E): HA 4.430 4.430 4.266 0.164 RESID 22 (E): CA 55.320 55.320 57.606 -2.286 RESID 22 (E): CB 31.150 31.150 30.292 0.858 RESID 22 (E): H 7.870 7.870 8.597 -0.727 RESID 23 (G): N 107.910 107.910 106.655 1.255 RESID 23 (G): CA 45.860 45.860 44.929 0.930 RESID 23 (G): H 8.110 8.110 8.549 -0.439 RESID 24 (D): N 122.900 122.900 121.681 1.219 RESID 24 (D): HA 4.550 4.550 4.966 -0.416 RESID 24 (D): CA 53.490 53.490 53.573 -0.083 RESID 24 (D): CB 42.360 42.360 41.018 1.342 RESID 24 (D): H 8.180 8.180 8.155 0.025 RESID 25 (K): N 124.810 124.810 122.761 2.049 RESID 25 (K): HA 4.090 4.090 4.173 -0.083 RESID 25 (K): CA 57.380 57.380 59.033 -1.653 RESID 25 (K): CB 31.950 31.950 32.769 -0.819 RESID 25 (K): H 8.440 8.440 8.739 -0.299 RESID 26 (Y): N 117.200 117.200 114.128 3.072 RESID 26 (Y): HA 5.120 5.120 4.247 0.873 RESID 26 (Y): CA 57.350 57.350 60.171 -2.821 RESID 26 (Y): CB 37.670 37.670 38.416 -0.746 RESID 26 (Y): H 8.490 8.490 8.410 0.080 RESID 27 (K): N 118.320 118.320 116.375 1.945 RESID 27 (K): HA 5.480 5.480 4.749 0.731 RESID 27 (K): CA 53.760 53.760 54.213 -0.453 RESID 27 (K): CB 37.420 37.420 35.157 2.263 RESID 27 (K): H 7.870 7.870 7.586 0.284 RESID 28 (L): N 121.530 121.530 121.296 0.234 RESID 28 (L): HA 4.720 4.720 4.837 -0.117 RESID 28 (L): CA 52.720 52.720 54.093 -1.373 RESID 28 (L): CB 46.380 46.380 46.468 -0.088 RESID 28 (L): H 8.840 8.840 8.209 0.631 RESID 29 (S): N 120.620 120.620 116.922 3.698 RESID 29 (S): HA 5.040 5.040 4.694 0.346 RESID 29 (S): CA 57.850 57.850 58.555 -0.705 RESID 29 (S): CB 64.240 64.240 63.734 0.506 RESID 29 (S): H 8.940 8.940 8.486 0.454 RESID 30 (K): N 124.390 124.390 122.177 2.213 RESID 30 (K): HA 3.860 3.860 4.088 -0.228 RESID 30 (K): CA 61.460 61.460 59.842 1.618 RESID 30 (K): CB 31.820 31.820 32.838 -1.018 RESID 30 (K): H 8.810 8.810 8.043 0.767 RESID 31 (K): N 120.250 120.250 119.525 0.725 RESID 31 (K): HA 4.170 4.170 3.910 0.260 RESID 31 (K): CA 59.290 59.290 59.542 -0.252 RESID 31 (K): CB 32.470 32.470 31.825 0.645 RESID 31 (K): H 8.740 8.740 8.075 0.665 RESID 32 (E): N 121.570 121.570 118.961 2.609 RESID 32 (E): HA 4.080 4.080 4.116 -0.036 RESID 32 (E): CA 58.280 58.280 58.531 -0.251 RESID 32 (E): CB 29.240 29.240 28.990 0.250 RESID 32 (E): H 7.790 7.790 8.633 -0.843 RESID 33 (L): N 121.720 121.720 121.421 0.299 RESID 33 (L): HA 4.000 4.000 4.059 -0.059 RESID 33 (L): CA 57.190 57.190 57.423 -0.233 RESID 33 (L): CB 40.480 40.480 41.928 -1.448 RESID 33 (L): H 8.890 8.890 8.066 0.824 RESID 34 (K): N 120.420 120.420 119.442 0.978 RESID 34 (K): HA 3.620 3.620 3.795 -0.175 RESID 34 (K): CA 60.840 60.840 60.574 0.266 RESID 34 (K): CB 31.750 31.750 32.021 -0.271 RESID 34 (K): H 8.420 8.420 7.862 0.558 RESID 35 (E): N 117.260 117.260 119.406 -2.146 RESID 35 (E): HA 4.070 4.070 3.933 0.137 RESID 35 (E): CA 59.250 59.250 59.282 -0.032 RESID 35 (E): CB 29.050 29.050 29.679 -0.629 RESID 35 (E): H 7.220 7.220 7.483 -0.263 RESID 36 (L): N 122.740 122.740 120.652 2.088 RESID 36 (L): HA 3.730 3.730 3.731 -0.001 RESID 36 (L): CA 59.220 59.220 58.165 1.055 RESID 36 (L): CB 42.200 42.200 41.553 0.647 RESID 36 (L): H 8.330 8.330 7.609 0.721 RESID 37 (L): N 120.360 120.360 114.827 5.533 RESID 37 (L): HA 3.680 3.680 4.125 -0.445 RESID 37 (L): CA 58.270 58.270 57.764 0.506 RESID 37 (L): CB 41.500 41.500 41.137 0.363 RESID 37 (L): H 8.790 8.790 7.338 1.452 RESID 38 (Q): N 113.560 113.560 117.907 -4.347 RESID 38 (Q): HA 3.720 3.720 3.921 -0.201 RESID 38 (Q): CA 58.680 58.680 58.862 -0.182 RESID 38 (Q): CB 28.760 28.760 28.338 0.422 RESID 38 (Q): H 8.100 8.100 8.605 -0.505 RESID 39 (T): N 109.810 109.810 115.518 -5.708 RESID 39 (T): HA 4.280 4.280 4.102 0.178 RESID 39 (T): CA 64.510 64.510 65.965 -1.455 RESID 39 (T): CB 69.740 69.740 68.669 1.071 RESID 39 (T): H 7.690 7.690 8.182 -0.492 RESID 40 (E): N 118.480 118.480 120.581 -2.101 RESID 40 (E): HA 4.730 4.730 4.288 0.442 RESID 40 (E): CA 56.690 56.690 58.027 -1.337 RESID 40 (E): CB 30.090 30.090 29.888 0.202 RESID 40 (E): H 9.000 9.000 7.750 1.250 RESID 41 (L): N 120.000 120.000 120.362 -0.362 RESID 41 (L): HA 5.150 5.150 4.561 0.589 RESID 41 (L): CA 53.240 53.240 54.193 -0.952 RESID 41 (L): CB 42.250 42.250 41.634 0.616 RESID 41 (L): H 7.890 7.890 7.726 0.164 RESID 42 (S): N 112.560 112.560 115.590 -3.030 RESID 42 (S): HA 3.840 3.840 4.425 -0.585 RESID 42 (S): CA 61.610 61.610 59.719 1.891 RESID 42 (S): CB 62.780 62.780 62.851 -0.071 RESID 42 (S): H 6.890 6.890 7.404 -0.514 RESID 43 (G): N 114.540 114.540 109.432 5.108 RESID 43 (G): CA 46.660 46.660 47.305 -0.645 RESID 43 (G): H 9.310 9.310 7.812 1.498 RESID 44 (F): N 125.000 125.000 118.684 6.316 RESID 44 (F): HA 4.580 4.580 4.493 0.087 RESID 44 (F): CA 57.610 57.610 59.410 -1.800 RESID 44 (F): CB 36.460 36.460 38.696 -2.236 RESID 44 (F): H 8.400 8.400 7.422 0.978 RESID 45 (L): N 116.880 116.880 120.626 -3.746 RESID 45 (L): HA 3.510 3.510 4.039 -0.529 RESID 45 (L): CA 57.240 57.240 57.533 -0.293 RESID 45 (L): CB 41.520 41.520 41.773 -0.253 RESID 45 (L): H 8.550 8.550 7.932 0.618 RESID 46 (D): N 119.260 119.260 120.261 -1.001 RESID 46 (D): HA 4.720 4.720 4.487 0.233 RESID 46 (D): CA 55.130 55.130 56.313 -1.183 RESID 46 (D): CB 41.460 41.460 40.641 0.819 RESID 46 (D): H 7.460 7.460 7.955 -0.495 RESID 47 (A): N 124.850 124.850 121.073 3.777 RESID 47 (A): HA 4.540 4.540 4.348 0.192 RESID 47 (A): CA 50.690 50.690 51.962 -1.272 RESID 47 (A): CB 18.790 18.790 17.828 0.962 RESID 47 (A): H 7.620 7.620 7.356 0.264 RESID 48 (Q): N 116.830 116.830 117.384 -0.554 RESID 48 (Q): HA 3.800 3.800 4.272 -0.472 RESID 48 (Q): CA 57.150 57.150 56.739 0.412 RESID 48 (Q): CB 29.810 29.810 29.231 0.579 RESID 48 (Q): H 7.740 7.740 7.222 0.518 RESID 49 (K): N 121.570 121.570 120.793 0.777 RESID 49 (K): HA 4.120 4.120 4.509 -0.389 RESID 49 (K): CA 55.830 55.830 56.951 -1.121 RESID 49 (K): CB 31.050 31.050 34.601 -3.551 RESID 49 (K): H 7.790 7.790 8.652 -0.862 RESID 50 (D): N 118.910 118.910 123.220 -4.310 RESID 50 (D): HA 4.690 4.690 4.717 -0.027 RESID 50 (D): CA 51.830 51.830 53.868 -2.038 RESID 50 (D): CB 39.950 39.950 39.515 0.435 RESID 50 (D): H 7.480 7.480 8.233 -0.753 RESID 51 (V): N 122.060 122.060 123.066 -1.006 RESID 51 (V): HA 3.900 3.900 3.636 0.264 RESID 51 (V): CA 64.730 64.730 65.447 -0.717 RESID 51 (V): CB 31.950 31.950 31.437 0.513 RESID 51 (V): H 7.820 7.820 8.591 -0.771 RESID 52 (D): N 120.090 120.090 120.186 -0.096 RESID 52 (D): HA 4.380 4.380 4.330 0.050 RESID 52 (D): CA 57.260 57.260 57.549 -0.289 RESID 52 (D): CB 40.580 40.580 39.997 0.583 RESID 52 (D): H 8.190 8.190 8.422 -0.232 RESID 53 (A): N 122.110 122.110 122.171 -0.061 RESID 53 (A): HA 4.040 4.040 4.258 -0.218 RESID 53 (A): CA 54.600 54.600 54.872 -0.272 RESID 53 (A): CB 18.680 18.680 18.792 -0.112 RESID 53 (A): H 7.620 7.620 8.527 -0.907 RESID 54 (V): N 118.070 118.070 117.402 0.668 RESID 54 (V): HA 3.420 3.420 3.676 -0.256 RESID 54 (V): CA 66.340 66.340 66.674 -0.334 RESID 54 (V): CB 32.010 32.010 31.288 0.722 RESID 54 (V): H 7.380 7.380 7.627 -0.247 RESID 55 (D): N 119.590 119.590 118.774 0.816 RESID 55 (D): HA 4.310 4.310 4.555 -0.245 RESID 55 (D): CA 57.370 57.370 56.242 1.128 RESID 55 (D): CB 40.960 40.960 41.076 -0.116 RESID 55 (D): H 8.500 8.500 8.235 0.265 RESID 56 (K): N 118.010 118.010 120.381 -2.371 RESID 56 (K): HA 3.940 3.940 4.135 -0.195 RESID 56 (K): CA 59.760 59.760 59.205 0.555 RESID 56 (K): CB 32.510 32.510 32.760 -0.250 RESID 56 (K): H 7.970 7.970 7.411 0.559 RESID 57 (V): N 119.390 119.390 119.859 -0.469 RESID 57 (V): HA 3.710 3.710 3.678 0.032 RESID 57 (V): CA 66.040 66.040 65.755 0.285 RESID 57 (V): CB 32.100 32.100 31.609 0.491 RESID 57 (V): H 7.310 7.310 7.810 -0.500 RESID 58 (M): N 116.040 116.040 116.793 -0.753 RESID 58 (M): HA 4.120 4.120 4.040 0.080 RESID 58 (M): CA 57.430 57.430 59.157 -1.727 RESID 58 (M): CB 31.260 31.260 32.032 -0.773 RESID 58 (M): H 8.370 8.370 7.534 0.836 RESID 59 (K): N 118.900 118.900 119.067 -0.167 RESID 59 (K): HA 4.070 4.070 4.013 0.057 RESID 59 (K): CA 59.130 59.130 59.235 -0.105 RESID 59 (K): CB 32.390 32.390 32.089 0.301 RESID 59 (K): H 8.600 8.600 7.738 0.862 RESID 60 (E): N 119.880 119.880 119.205 0.675 RESID 60 (E): HA 4.040 4.040 4.079 -0.039 RESID 60 (E): CA 59.530 59.530 59.057 0.473 RESID 60 (E): CB 28.550 28.550 29.756 -1.206 RESID 60 (E): H 7.430 7.430 7.646 -0.216 RESID 61 (L): N 116.900 116.900 117.411 -0.511 RESID 61 (L): HA 3.940 3.940 4.220 -0.280 RESID 61 (L): CA 57.210 57.210 57.046 0.164 RESID 61 (L): CB 40.530 40.530 41.917 -1.387 RESID 61 (L): H 7.600 7.600 7.448 0.152 RESID 62 (D): N 115.990 115.990 120.610 -4.620 RESID 62 (D): HA 4.470 4.470 4.326 0.144 RESID 62 (D): CA 56.120 56.120 57.744 -1.624 RESID 62 (D): CB 41.530 41.530 40.996 0.534 RESID 62 (D): H 7.590 7.590 8.307 -0.717 RESID 63 (E): N 118.920 118.920 116.044 2.876 RESID 63 (E): HA 4.110 4.110 4.310 -0.200 RESID 63 (E): CA 58.030 58.030 57.772 0.258 RESID 63 (E): CB 30.000 30.000 29.667 0.333 RESID 63 (E): H 8.120 8.120 7.830 0.290 RESID 64 (N): N 117.750 117.750 118.083 -0.333 RESID 64 (N): HA 5.170 5.170 4.977 0.193 RESID 64 (N): CA 51.870 51.870 52.680 -0.810 RESID 64 (N): CB 38.610 38.610 39.558 -0.948 RESID 64 (N): H 7.730 7.730 7.983 -0.253 RESID 65 (G): N 107.100 107.100 110.142 -3.042 RESID 65 (G): CA 47.880 47.880 47.258 0.622 RESID 65 (G): H 7.750 7.750 7.713 0.037 RESID 66 (D): N 115.630 115.630 120.296 -4.666 RESID 66 (D): HA 4.830 4.830 4.631 0.199 RESID 66 (D): CA 54.050 54.050 54.881 -0.831 RESID 66 (D): CB 40.560 40.560 40.751 -0.190 RESID 66 (D): H 8.320 8.320 8.505 -0.185 RESID 67 (G): N 109.240 109.240 108.101 1.139 RESID 67 (G): CA 44.790 44.790 44.689 0.101 RESID 67 (G): H 8.260 8.260 7.734 0.526 RESID 68 (E): N 117.540 117.540 117.588 -0.048 RESID 68 (E): HA 5.250 5.250 4.663 0.587 RESID 68 (E): CA 54.970 54.970 55.476 -0.506 RESID 68 (E): CB 33.890 33.890 33.520 0.370 RESID 68 (E): H 8.500 8.500 8.241 0.259 RESID 69 (V): N 115.550 115.550 120.822 -5.272 RESID 69 (V): HA 4.960 4.960 4.383 0.577 RESID 69 (V): CA 59.070 59.070 60.262 -1.192 RESID 69 (V): CB 35.010 35.010 35.755 -0.745 RESID 69 (V): H 9.190 9.190 8.351 0.839 RESID 70 (D): N 121.130 121.130 120.231 0.899 RESID 70 (D): HA 5.560 5.560 5.025 0.535 RESID 70 (D): CA 51.000 51.000 53.203 -2.203 RESID 70 (D): CB 42.670 42.670 43.288 -0.618 RESID 70 (D): H 8.320 8.320 8.202 0.118 RESID 71 (F): N 119.290 119.290 121.366 -2.076 RESID 71 (F): HA 3.470 3.470 4.213 -0.743 RESID 71 (F): CA 61.460 61.460 61.687 -0.227 RESID 71 (F): CB 40.230 40.230 39.293 0.937 RESID 71 (F): H 9.480 9.480 8.725 0.755 RESID 72 (Q): N 116.810 116.810 118.169 -1.359 RESID 72 (Q): HA 3.410 3.410 3.911 -0.501 RESID 72 (Q): CA 60.650 60.650 59.470 1.180 RESID 72 (Q): CB 28.730 28.730 27.987 0.743 RESID 72 (Q): H 8.140 8.140 8.747 -0.607 RESID 73 (E): N 119.590 119.590 118.853 0.737 RESID 73 (E): HA 3.960 3.960 4.081 -0.121 RESID 73 (E): CA 59.130 59.130 58.091 1.039 RESID 73 (E): CB 30.190 30.190 29.397 0.793 RESID 73 (E): H 8.260 8.260 7.580 0.680 RESID 74 (Y): N 122.520 122.520 120.724 1.796 RESID 74 (Y): HA 4.330 4.330 4.022 0.308 RESID 74 (Y): CA 60.120 60.120 61.258 -1.138 RESID 74 (Y): CB 36.710 36.710 38.220 -1.510 RESID 74 (Y): H 8.240 8.240 7.465 0.775 RESID 75 (V): N 120.300 120.300 117.794 2.506 RESID 75 (V): HA 2.650 2.650 3.447 -0.797 RESID 75 (V): CA 66.880 66.880 66.382 0.498 RESID 75 (V): CB 30.430 30.430 31.723 -1.293 RESID 75 (V): H 7.980 7.980 7.426 0.554 RESID 76 (V): N 119.180 119.180 119.128 0.052 RESID 76 (V): HA 3.330 3.330 3.543 -0.213 RESID 76 (V): CA 66.650 66.650 66.173 0.477 RESID 76 (V): CB 31.590 31.590 30.731 0.859 RESID 76 (V): H 7.560 7.560 7.227 0.333 RESID 77 (L): N 121.440 121.440 117.937 3.503 RESID 77 (L): HA 4.140 4.140 4.022 0.118 RESID 77 (L): CA 58.180 58.180 57.228 0.952 RESID 77 (L): CB 41.950 41.950 41.559 0.391 RESID 77 (L): H 7.740 7.740 7.419 0.321 RESID 78 (V): N 119.220 119.220 116.181 3.039 RESID 78 (V): HA 3.440 3.440 3.440 0.000 RESID 78 (V): CA 67.130 67.130 65.288 1.842 RESID 78 (V): CB 31.310 31.310 31.254 0.056 RESID 78 (V): H 8.320 8.320 7.526 0.794 RESID 79 (A): N 124.780 124.780 121.473 3.307 RESID 79 (A): HA 4.010 4.010 4.119 -0.109 RESID 79 (A): CA 55.860 55.860 53.935 1.925 RESID 79 (A): CB 17.960 17.960 18.596 -0.636 RESID 79 (A): H 9.000 9.000 8.172 0.828 RESID 80 (A): N 121.760 121.760 121.286 0.474 RESID 80 (A): HA 3.920 3.920 3.948 -0.028 RESID 80 (A): CA 55.170 55.170 54.601 0.569 RESID 80 (A): CB 17.480 17.480 18.211 -0.731 RESID 80 (A): H 8.240 8.240 7.441 0.799 RESID 81 (L): N 118.310 118.310 117.448 0.862 RESID 81 (L): HA 3.650 3.650 4.067 -0.417 RESID 81 (L): CA 57.310 57.310 57.169 0.141 RESID 81 (L): CB 40.650 40.650 41.993 -1.343 RESID 81 (L): H 7.920 7.920 7.413 0.507 RESID 82 (T): N 116.240 116.240 116.368 -0.128 RESID 82 (T): HA 3.710 3.710 3.913 -0.203 RESID 82 (T): CA 68.770 68.770 66.340 2.430 RESID 82 (T): CB 67.420 67.420 68.618 -1.198 RESID 82 (T): H 8.120 8.120 7.581 0.539 RESID 83 (V): N 120.000 120.000 113.446 6.554 RESID 83 (V): HA 3.030 3.030 3.394 -0.364 RESID 83 (V): CA 64.950 64.950 60.607 4.343 RESID 83 (V): CB 30.850 30.850 30.374 0.476 RESID 83 (V): H 7.780 7.780 7.319 0.461 RESID 87 (N): N 124.810 124.810 117.902 6.908 RESID 87 (N): HA 4.230 4.230 4.230 -0.000 RESID 87 (N): CA 56.030 56.030 54.281 1.749 RESID 87 (N): CB 38.270 38.270 38.214 0.056 RESID 87 (N): H 9.130 9.130 7.682 1.448 RESID 88 (F): N 120.680 120.680 117.039 3.641 RESID 88 (F): HA 4.090 4.090 4.095 -0.005 RESID 88 (F): CA 60.830 60.830 59.537 1.293 RESID 88 (F): CB 39.310 39.310 38.980 0.330 RESID 88 (F): H 8.650 8.650 7.453 1.197 RESID 89 (F): N 112.580 112.580 114.360 -1.780 RESID 89 (F): HA 3.800 3.800 4.633 -0.833 RESID 89 (F): CA 58.910 58.910 57.624 1.286 RESID 89 (F): CB 38.880 38.880 40.816 -1.936 RESID 89 (F): H 7.410 7.410 7.271 0.139 RESID 90 (W): N 118.690 118.690 120.757 -2.067 RESID 90 (W): HA 4.590 4.590 4.581 0.009 RESID 90 (W): CA 56.300 56.300 56.852 -0.552 RESID 90 (W): CB 31.180 31.180 28.396 2.784 RESID 90 (W): H 7.370 7.370 7.583 -0.213 RESID 91 (E): N 121.380 121.380 119.376 2.004 RESID 91 (E): HA 4.340 4.340 4.380 -0.040 RESID 91 (E): CA 56.470 56.470 56.406 0.064 RESID 91 (E): CB 30.430 30.430 31.080 -0.650 RESID 91 (E): H 7.820 7.820 7.565 0.255 RESID 92 (N): N 120.640 120.640 124.169 -3.529 RESID 92 (N): HA 4.800 4.800 4.697 0.103 RESID 92 (N): CA 53.540 53.540 53.426 0.114 RESID 92 (N): CB 38.980 38.980 38.376 0.604 RESID 92 (N): H 8.560 8.560 8.679 -0.119 N HA C CA CB H RESID 3 (E): -0.375 0.013 ----- 1.458 -0.713 0.373 RESID 4 (L): 4.258 -0.005 ----- -0.080 0.884 1.375 RESID 5 (E): -1.175 -0.708 ----- 0.266 -0.361 -0.068 RESID 6 (T): -0.389 0.049 ----- 0.554 -0.100 0.916 RESID 7 (A): 0.898 0.272 ----- 0.520 -0.207 0.409 RESID 8 (M): -2.461 0.761 ----- -1.293 -2.020 0.400 RESID 9 (E): 1.649 0.175 ----- 0.549 -0.810 0.995 RESID 10 (T): 6.513 -0.205 ----- 2.077 -1.405 0.327 RESID 11 (L): -0.769 -0.228 ----- 2.591 0.916 0.833 RESID 12 (I): 2.466 0.241 ----- 0.658 1.307 0.739 RESID 13 (N): 2.570 -0.007 ----- 0.501 -0.479 1.034 RESID 14 (V): 1.908 0.127 ----- 0.263 0.462 1.397 RESID 15 (F): -0.444 -0.415 ----- 0.713 0.436 0.041 RESID 16 (H): 0.991 0.832 ----- -2.821 0.095 1.142 RESID 17 (A): -0.872 -0.059 ----- 0.111 -0.820 0.381 RESID 18 (H): -3.832 -0.215 ----- 1.436 0.973 -0.492 RESID 19 (S): ----- -0.256 ----- 1.087 -1.718 ----- RESID 20 (G): -5.737 ----- ----- -0.548 ----- -0.058 RESID 21 (K): -4.207 -0.374 ----- 1.681 0.304 -0.233 RESID 22 (E): -3.867 0.164 ----- -2.286 0.858 -0.727 RESID 23 (G): 1.255 ----- ----- 0.930 ----- -0.439 RESID 24 (D): 1.219 -0.416 ----- -0.083 1.342 0.025 RESID 25 (K): 2.049 -0.083 ----- -1.653 -0.819 -0.299 RESID 26 (Y): 3.072 0.873 ----- -2.821 -0.746 0.080 RESID 27 (K): 1.945 0.731 ----- -0.453 2.263 0.284 RESID 28 (L): 0.234 -0.117 ----- -1.373 -0.088 0.631 RESID 29 (S): 3.698 0.346 ----- -0.705 0.506 0.454 RESID 30 (K): 2.213 -0.228 ----- 1.618 -1.018 0.767 RESID 31 (K): 0.725 0.260 ----- -0.252 0.645 0.665 RESID 32 (E): 2.609 -0.036 ----- -0.251 0.250 -0.843 RESID 33 (L): 0.299 -0.059 ----- -0.233 -1.448 0.824 RESID 34 (K): 0.978 -0.175 ----- 0.266 -0.271 0.558 RESID 35 (E): -2.146 0.137 ----- -0.032 -0.629 -0.263 RESID 36 (L): 2.088 -0.001 ----- 1.055 0.647 0.721 RESID 37 (L): 5.533 -0.445 ----- 0.506 0.363 1.452 RESID 38 (Q): -4.347 -0.201 ----- -0.182 0.422 -0.505 RESID 39 (T): -5.708 0.178 ----- -1.455 1.071 -0.492 RESID 40 (E): -2.101 0.442 ----- -1.337 0.202 1.250 RESID 41 (L): -0.362 0.589 ----- -0.952 0.616 0.164 RESID 42 (S): -3.030 -0.585 ----- 1.891 -0.071 -0.514 RESID 43 (G): 5.108 ----- ----- -0.645 ----- 1.498 RESID 44 (F): 6.316 0.087 ----- -1.800 -2.236 0.978 RESID 45 (L): -3.746 -0.529 ----- -0.293 -0.253 0.618 RESID 46 (D): -1.001 0.233 ----- -1.183 0.819 -0.495 RESID 47 (A): 3.777 0.192 ----- -1.272 0.962 0.264 RESID 48 (Q): -0.554 -0.472 ----- 0.412 0.579 0.518 RESID 49 (K): 0.777 -0.389 ----- -1.121 -3.551 -0.862 RESID 50 (D): -4.310 -0.027 ----- -2.038 0.435 -0.753 RESID 51 (V): -1.006 0.264 ----- -0.717 0.513 -0.771 RESID 52 (D): -0.096 0.050 ----- -0.289 0.583 -0.232 RESID 53 (A): -0.061 -0.218 ----- -0.272 -0.112 -0.907 RESID 54 (V): 0.668 -0.256 ----- -0.334 0.722 -0.247 RESID 55 (D): 0.816 -0.245 ----- 1.128 -0.116 0.265 RESID 56 (K): -2.371 -0.195 ----- 0.555 -0.250 0.559 RESID 57 (V): -0.469 0.032 ----- 0.285 0.491 -0.500 RESID 58 (M): -0.753 0.080 ----- -1.727 -0.773 0.836 RESID 59 (K): -0.167 0.057 ----- -0.105 0.301 0.862 RESID 60 (E): 0.675 -0.039 ----- 0.473 -1.206 -0.216 RESID 61 (L): -0.511 -0.280 ----- 0.164 -1.387 0.152 RESID 62 (D): -4.620 0.144 ----- -1.624 0.534 -0.717 RESID 63 (E): 2.876 -0.200 ----- 0.258 0.333 0.290 RESID 64 (N): -0.333 0.193 ----- -0.810 -0.948 -0.253 RESID 65 (G): -3.042 ----- ----- 0.622 ----- 0.037 RESID 66 (D): -4.666 0.199 ----- -0.831 -0.190 -0.185 RESID 67 (G): 1.139 ----- ----- 0.101 ----- 0.526 RESID 68 (E): -0.048 0.587 ----- -0.506 0.370 0.259 RESID 69 (V): -5.272 0.577 ----- -1.192 -0.745 0.839 RESID 70 (D): 0.899 0.535 ----- -2.203 -0.618 0.118 RESID 71 (F): -2.076 -0.743 ----- -0.227 0.937 0.755 RESID 72 (Q): -1.359 -0.501 ----- 1.180 0.743 -0.607 RESID 73 (E): 0.737 -0.121 ----- 1.039 0.793 0.680 RESID 74 (Y): 1.796 0.308 ----- -1.138 -1.510 0.775 RESID 75 (V): 2.506 -0.797 ----- 0.498 -1.293 0.554 RESID 76 (V): 0.052 -0.213 ----- 0.477 0.859 0.333 RESID 77 (L): 3.503 0.118 ----- 0.952 0.391 0.321 RESID 78 (V): 3.039 0.000 ----- 1.842 0.056 0.794 RESID 79 (A): 3.307 -0.109 ----- 1.925 -0.636 0.828 RESID 80 (A): 0.474 -0.028 ----- 0.569 -0.731 0.799 RESID 81 (L): 0.862 -0.417 ----- 0.141 -1.343 0.507 RESID 82 (T): -0.128 -0.203 ----- 2.430 -1.198 0.539 RESID 83 (V): 6.554 -0.364 ----- 4.343 0.476 0.461 RESID 87 (N): 6.908 -0.000 ----- 1.749 0.056 1.448 RESID 88 (F): 3.641 -0.005 ----- 1.293 0.330 1.197 RESID 89 (F): -1.780 -0.833 ----- 1.286 -1.936 0.139 RESID 90 (W): -2.067 0.009 ----- -0.552 2.784 -0.213 RESID 91 (E): 2.004 -0.040 ----- 0.064 -0.650 0.255 RESID 92 (N): -3.529 0.103 ----- 0.114 0.604 -0.119 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 87 Average Difference: -0.284 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 93 Average Difference: -0.004 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 88 Average Difference: -0.059 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 83 Average Difference: 0.069 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 87 Average Difference: -0.307 +/- 0.623 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.334 2.386 RESID 2 (S): HA 4.690 4.690 4.635 0.055 RESID 2 (S): CA 57.270 57.270 57.537 -0.267 RESID 2 (S): CB 65.140 65.140 65.307 -0.167 RESID 2 (S): H 9.270 9.270 8.374 0.896 RESID 3 (E): N 122.920 122.920 122.455 0.465 RESID 3 (E): HA 4.120 4.120 4.106 0.014 RESID 3 (E): CA 60.490 60.490 59.509 0.981 RESID 3 (E): CB 28.970 28.970 29.648 -0.678 RESID 3 (E): H 9.260 9.260 9.059 0.201 RESID 4 (L): N 121.140 121.140 116.756 4.384 RESID 4 (L): HA 4.040 4.040 4.151 -0.111 RESID 4 (L): CA 58.060 58.060 58.090 -0.030 RESID 4 (L): CB 42.190 42.190 41.428 0.762 RESID 4 (L): H 8.920 8.920 7.739 1.181 RESID 5 (E): N 118.710 118.710 120.278 -1.568 RESID 5 (E): HA 3.280 3.280 4.077 -0.797 RESID 5 (E): CA 59.670 59.670 59.495 0.175 RESID 5 (E): CB 29.150 29.150 29.483 -0.333 RESID 5 (E): H 7.880 7.880 7.452 0.428 RESID 6 (T): N 116.050 116.050 117.118 -1.068 RESID 6 (T): HA 4.020 4.020 4.002 0.018 RESID 6 (T): CA 66.580 66.580 66.339 0.241 RESID 6 (T): CB 68.620 68.620 68.875 -0.255 RESID 6 (T): H 8.440 8.440 7.780 0.660 RESID 7 (A): N 125.840 125.840 125.413 0.427 RESID 7 (A): HA 4.280 4.280 4.039 0.241 RESID 7 (A): CA 55.600 55.600 55.086 0.514 RESID 7 (A): CB 18.070 18.070 18.408 -0.338 RESID 7 (A): H 8.320 8.320 8.063 0.257 RESID 8 (M): N 115.330 115.330 116.810 -1.480 RESID 8 (M): HA 4.860 4.860 4.145 0.715 RESID 8 (M): CA 56.510 56.510 57.689 -1.179 RESID 8 (M): CB 28.930 28.930 31.078 -2.148 RESID 8 (M): H 8.150 8.150 7.616 0.534 RESID 9 (E): N 120.410 120.410 118.524 1.886 RESID 9 (E): HA 4.160 4.160 4.034 0.126 RESID 9 (E): CA 59.950 59.950 59.615 0.335 RESID 9 (E): CB 28.820 28.820 29.748 -0.928 RESID 9 (E): H 8.760 8.760 7.715 1.045 RESID 10 (T): N 118.820 118.820 114.636 4.184 RESID 10 (T): HA 4.130 4.130 4.109 0.021 RESID 10 (T): CA 67.180 67.180 65.876 1.304 RESID 10 (T): CB 67.770 67.770 68.479 -0.709 RESID 10 (T): H 8.510 8.510 8.182 0.328 RESID 11 (L): N 121.840 121.840 122.401 -0.561 RESID 11 (L): HA 4.080 4.080 4.305 -0.225 RESID 11 (L): CA 60.250 60.250 57.674 2.576 RESID 11 (L): CB 41.900 41.900 40.773 1.127 RESID 11 (L): H 8.380 8.380 7.682 0.698 RESID 12 (I): N 121.310 121.310 119.697 1.613 RESID 12 (I): HA 3.540 3.540 3.486 0.054 RESID 12 (I): CA 66.120 66.120 65.392 0.728 RESID 12 (I): CB 38.340 38.340 37.223 1.117 RESID 12 (I): H 8.520 8.520 7.509 1.011 RESID 13 (N): N 120.570 120.570 118.037 2.533 RESID 13 (N): HA 4.370 4.370 4.452 -0.082 RESID 13 (N): CA 56.540 56.540 56.702 -0.161 RESID 13 (N): CB 37.910 37.910 38.364 -0.454 RESID 13 (N): H 8.700 8.700 7.714 0.986 RESID 14 (V): N 122.040 122.040 119.998 2.042 RESID 14 (V): HA 3.880 3.880 3.719 0.161 RESID 14 (V): CA 66.510 66.510 66.707 -0.197 RESID 14 (V): CB 31.820 31.820 31.728 0.092 RESID 14 (V): H 8.900 8.900 7.311 1.589 RESID 15 (F): N 120.410 120.410 119.113 1.297 RESID 15 (F): HA 3.580 3.580 3.737 -0.157 RESID 15 (F): CA 62.380 62.380 60.778 1.602 RESID 15 (F): CB 39.430 39.430 39.005 0.425 RESID 15 (F): H 7.490 7.490 7.354 0.136 RESID 16 (H): N 118.200 118.200 119.174 -0.974 RESID 16 (H): HA 5.220 5.220 4.212 1.008 RESID 16 (H): CA 55.330 55.330 57.123 -1.793 RESID 16 (H): CB 30.180 30.180 29.992 0.188 RESID 16 (H): H 9.280 9.280 7.990 1.290 RESID 17 (A): N 121.060 121.060 120.947 0.113 RESID 17 (A): HA 3.830 3.830 3.991 -0.161 RESID 17 (A): CA 54.430 54.430 53.594 0.836 RESID 17 (A): CB 17.530 17.530 19.085 -1.555 RESID 17 (A): H 8.180 8.180 7.757 0.423 RESID 18 (H): N 112.580 112.580 112.014 0.566 RESID 18 (H): HA 4.380 4.380 4.609 -0.229 RESID 18 (H): CA 56.430 56.430 53.618 2.812 RESID 18 (H): CB 30.950 30.950 29.848 1.102 RESID 18 (H): H 7.410 7.410 6.821 0.589 RESID 19 (S): HA 4.100 4.100 3.797 0.303 RESID 19 (S): CA 60.250 60.250 59.548 0.702 RESID 19 (S): CB 61.700 61.700 63.432 -1.732 RESID 20 (G): N 106.830 106.830 114.936 -8.106 RESID 20 (G): CA 45.150 45.150 45.113 0.037 RESID 20 (G): H 8.260 8.260 8.093 0.167 RESID 21 (K): N 120.310 120.310 122.999 -2.689 RESID 21 (K): HA 3.970 3.970 4.353 -0.383 RESID 21 (K): CA 58.500 58.500 56.817 1.683 RESID 21 (K): CB 32.700 32.700 32.513 0.187 RESID 21 (K): H 7.670 7.670 8.291 -0.621 RESID 22 (E): N 117.240 117.240 121.245 -4.005 RESID 22 (E): HA 4.430 4.430 4.243 0.187 RESID 22 (E): CA 55.320 55.320 57.730 -2.410 RESID 22 (E): CB 31.150 31.150 30.192 0.958 RESID 22 (E): H 7.870 7.870 8.622 -0.752 RESID 23 (G): N 107.910 107.910 106.390 1.520 RESID 23 (G): CA 45.860 45.860 44.819 1.041 RESID 23 (G): H 8.110 8.110 8.415 -0.305 RESID 24 (D): N 122.900 122.900 120.534 2.366 RESID 24 (D): HA 4.550 4.550 4.886 -0.336 RESID 24 (D): CA 53.490 53.490 52.496 0.994 RESID 24 (D): CB 42.360 42.360 42.115 0.244 RESID 24 (D): H 8.180 8.180 8.024 0.156 RESID 25 (K): N 124.810 124.810 124.210 0.600 RESID 25 (K): HA 4.090 4.090 4.398 -0.308 RESID 25 (K): CA 57.380 57.380 57.396 -0.016 RESID 25 (K): CB 31.950 31.950 32.778 -0.828 RESID 25 (K): H 8.440 8.440 8.772 -0.332 RESID 26 (Y): N 117.200 117.200 116.317 0.883 RESID 26 (Y): HA 5.120 5.120 4.687 0.433 RESID 26 (Y): CA 57.350 57.350 58.613 -1.263 RESID 26 (Y): CB 37.670 37.670 39.009 -1.339 RESID 26 (Y): H 8.490 8.490 8.471 0.019 RESID 27 (K): N 118.320 118.320 117.981 0.339 RESID 27 (K): HA 5.480 5.480 5.039 0.441 RESID 27 (K): CA 53.760 53.760 54.248 -0.488 RESID 27 (K): CB 37.420 37.420 36.542 0.878 RESID 27 (K): H 7.870 7.870 7.464 0.406 RESID 28 (L): N 121.530 121.530 122.656 -1.126 RESID 28 (L): HA 4.720 4.720 4.791 -0.071 RESID 28 (L): CA 52.720 52.720 53.519 -0.799 RESID 28 (L): CB 46.380 46.380 46.429 -0.049 RESID 28 (L): H 8.840 8.840 8.251 0.589 RESID 29 (S): N 120.620 120.620 116.729 3.891 RESID 29 (S): HA 5.040 5.040 4.549 0.491 RESID 29 (S): CA 57.850 57.850 57.526 0.323 RESID 29 (S): CB 64.240 64.240 63.906 0.334 RESID 29 (S): H 8.940 8.940 8.697 0.243 RESID 30 (K): N 124.390 124.390 121.369 3.021 RESID 30 (K): HA 3.860 3.860 4.156 -0.296 RESID 30 (K): CA 61.460 61.460 59.936 1.524 RESID 30 (K): CB 31.820 31.820 32.506 -0.686 RESID 30 (K): H 8.810 8.810 8.920 -0.110 RESID 31 (K): N 120.250 120.250 119.387 0.863 RESID 31 (K): HA 4.170 4.170 4.001 0.169 RESID 31 (K): CA 59.290 59.290 60.057 -0.767 RESID 31 (K): CB 32.470 32.470 31.899 0.571 RESID 31 (K): H 8.740 8.740 7.591 1.149 RESID 32 (E): N 121.570 121.570 119.819 1.751 RESID 32 (E): HA 4.080 4.080 4.123 -0.043 RESID 32 (E): CA 58.280 58.280 58.532 -0.253 RESID 32 (E): CB 29.240 29.240 29.013 0.227 RESID 32 (E): H 7.790 7.790 8.432 -0.642 RESID 33 (L): N 121.720 121.720 121.021 0.699 RESID 33 (L): HA 4.000 4.000 4.082 -0.082 RESID 33 (L): CA 57.190 57.190 57.176 0.014 RESID 33 (L): CB 40.480 40.480 42.206 -1.726 RESID 33 (L): H 8.890 8.890 7.400 1.490 RESID 34 (K): N 120.420 120.420 119.629 0.791 RESID 34 (K): HA 3.620 3.620 3.810 -0.190 RESID 34 (K): CA 60.840 60.840 60.485 0.355 RESID 34 (K): CB 31.750 31.750 32.163 -0.412 RESID 34 (K): H 8.420 8.420 7.751 0.669 RESID 35 (E): N 117.260 117.260 117.669 -0.409 RESID 35 (E): HA 4.070 4.070 4.106 -0.036 RESID 35 (E): CA 59.250 59.250 58.348 0.902 RESID 35 (E): CB 29.050 29.050 29.831 -0.781 RESID 35 (E): H 7.220 7.220 7.574 -0.354 RESID 36 (L): N 122.740 122.740 121.330 1.410 RESID 36 (L): HA 3.730 3.730 3.987 -0.257 RESID 36 (L): CA 59.220 59.220 58.026 1.194 RESID 36 (L): CB 42.200 42.200 41.279 0.921 RESID 36 (L): H 8.330 8.330 7.405 0.925 RESID 37 (L): N 120.360 120.360 115.571 4.789 RESID 37 (L): HA 3.680 3.680 4.134 -0.454 RESID 37 (L): CA 58.270 58.270 58.050 0.220 RESID 37 (L): CB 41.500 41.500 40.979 0.521 RESID 37 (L): H 8.790 8.790 7.723 1.067 RESID 38 (Q): N 113.560 113.560 116.772 -3.212 RESID 38 (Q): HA 3.720 3.720 3.941 -0.221 RESID 38 (Q): CA 58.680 58.680 58.679 0.001 RESID 38 (Q): CB 28.760 28.760 28.162 0.598 RESID 38 (Q): H 8.100 8.100 7.845 0.255 RESID 39 (T): N 109.810 109.810 115.323 -5.513 RESID 39 (T): HA 4.280 4.280 4.172 0.108 RESID 39 (T): CA 64.510 64.510 65.968 -1.458 RESID 39 (T): CB 69.740 69.740 68.710 1.030 RESID 39 (T): H 7.690 7.690 7.479 0.211 RESID 40 (E): N 118.480 118.480 121.656 -3.176 RESID 40 (E): HA 4.730 4.730 4.221 0.509 RESID 40 (E): CA 56.690 56.690 58.761 -2.071 RESID 40 (E): CB 30.090 30.090 29.951 0.139 RESID 40 (E): H 9.000 9.000 7.760 1.240 RESID 41 (L): N 120.000 120.000 120.052 -0.052 RESID 41 (L): HA 5.150 5.150 4.555 0.595 RESID 41 (L): CA 53.240 53.240 54.042 -0.802 RESID 41 (L): CB 42.250 42.250 41.517 0.733 RESID 41 (L): H 7.890 7.890 8.135 -0.245 RESID 42 (S): N 112.560 112.560 117.283 -4.723 RESID 42 (S): HA 3.840 3.840 4.284 -0.444 RESID 42 (S): CA 61.610 61.610 61.092 0.518 RESID 42 (S): CB 62.780 62.780 63.043 -0.263 RESID 42 (S): H 6.890 6.890 7.639 -0.749 RESID 43 (G): N 114.540 114.540 108.634 5.906 RESID 43 (G): CA 46.660 46.660 47.370 -0.710 RESID 43 (G): H 9.310 9.310 8.257 1.053 RESID 44 (F): N 125.000 125.000 117.991 7.009 RESID 44 (F): HA 4.580 4.580 4.485 0.095 RESID 44 (F): CA 57.610 57.610 59.498 -1.888 RESID 44 (F): CB 36.460 36.460 38.953 -2.493 RESID 44 (F): H 8.400 8.400 7.546 0.854 RESID 45 (L): N 116.880 116.880 119.716 -2.836 RESID 45 (L): HA 3.510 3.510 4.142 -0.632 RESID 45 (L): CA 57.240 57.240 57.181 0.059 RESID 45 (L): CB 41.520 41.520 41.938 -0.418 RESID 45 (L): H 8.550 8.550 8.037 0.513 RESID 46 (D): N 119.260 119.260 119.501 -0.241 RESID 46 (D): HA 4.720 4.720 4.405 0.315 RESID 46 (D): CA 55.130 55.130 56.637 -1.507 RESID 46 (D): CB 41.460 41.460 40.502 0.958 RESID 46 (D): H 7.460 7.460 8.028 -0.568 RESID 47 (A): N 124.850 124.850 121.029 3.821 RESID 47 (A): HA 4.540 4.540 4.299 0.241 RESID 47 (A): CA 50.690 50.690 51.895 -1.206 RESID 47 (A): CB 18.790 18.790 18.255 0.535 RESID 47 (A): H 7.620 7.620 7.580 0.040 RESID 48 (Q): N 116.830 116.830 117.413 -0.583 RESID 48 (Q): HA 3.800 3.800 4.204 -0.404 RESID 48 (Q): CA 57.150 57.150 56.533 0.617 RESID 48 (Q): CB 29.810 29.810 29.264 0.546 RESID 48 (Q): H 7.740 7.740 7.272 0.468 RESID 49 (K): N 121.570 121.570 121.155 0.415 RESID 49 (K): HA 4.120 4.120 4.517 -0.397 RESID 49 (K): CA 55.830 55.830 56.831 -1.001 RESID 49 (K): CB 31.050 31.050 34.391 -3.341 RESID 49 (K): H 7.790 7.790 8.235 -0.445 RESID 50 (D): N 118.910 118.910 124.328 -5.418 RESID 50 (D): HA 4.690 4.690 4.694 -0.004 RESID 50 (D): CA 51.830 51.830 53.983 -2.154 RESID 50 (D): CB 39.950 39.950 39.858 0.091 RESID 50 (D): H 7.480 7.480 8.149 -0.669 RESID 51 (V): N 122.060 122.060 124.160 -2.100 RESID 51 (V): HA 3.900 3.900 3.575 0.325 RESID 51 (V): CA 64.730 64.730 66.613 -1.883 RESID 51 (V): CB 31.950 31.950 31.382 0.568 RESID 51 (V): H 7.820 7.820 8.934 -1.114 RESID 52 (D): N 120.090 120.090 119.681 0.409 RESID 52 (D): HA 4.380 4.380 4.312 0.068 RESID 52 (D): CA 57.260 57.260 57.087 0.173 RESID 52 (D): CB 40.580 40.580 40.424 0.156 RESID 52 (D): H 8.190 8.190 8.583 -0.393 RESID 53 (A): N 122.110 122.110 122.190 -0.080 RESID 53 (A): HA 4.040 4.040 4.234 -0.194 RESID 53 (A): CA 54.600 54.600 55.041 -0.441 RESID 53 (A): CB 18.680 18.680 18.643 0.037 RESID 53 (A): H 7.620 7.620 8.484 -0.864 RESID 54 (V): N 118.070 118.070 118.715 -0.645 RESID 54 (V): HA 3.420 3.420 3.594 -0.174 RESID 54 (V): CA 66.340 66.340 66.589 -0.249 RESID 54 (V): CB 32.010 32.010 32.018 -0.008 RESID 54 (V): H 7.380 7.380 7.781 -0.401 RESID 55 (D): N 119.590 119.590 119.621 -0.031 RESID 55 (D): HA 4.310 4.310 4.463 -0.153 RESID 55 (D): CA 57.370 57.370 57.577 -0.207 RESID 55 (D): CB 40.960 40.960 40.894 0.066 RESID 55 (D): H 8.500 8.500 8.559 -0.059 RESID 56 (K): N 118.010 118.010 120.233 -2.223 RESID 56 (K): HA 3.940 3.940 3.963 -0.023 RESID 56 (K): CA 59.760 59.760 59.446 0.314 RESID 56 (K): CB 32.510 32.510 32.606 -0.096 RESID 56 (K): H 7.970 7.970 7.632 0.338 RESID 57 (V): N 119.390 119.390 120.112 -0.722 RESID 57 (V): HA 3.710 3.710 3.871 -0.161 RESID 57 (V): CA 66.040 66.040 66.034 0.006 RESID 57 (V): CB 32.100 32.100 32.070 0.030 RESID 57 (V): H 7.310 7.310 8.450 -1.140 RESID 58 (M): N 116.040 116.040 117.514 -1.474 RESID 58 (M): HA 4.120 4.120 4.070 0.050 RESID 58 (M): CA 57.430 57.430 57.785 -0.355 RESID 58 (M): CB 31.260 31.260 31.785 -0.525 RESID 58 (M): H 8.370 8.370 7.707 0.663 RESID 59 (K): N 118.900 118.900 118.637 0.263 RESID 59 (K): HA 4.070 4.070 4.023 0.047 RESID 59 (K): CA 59.130 59.130 59.140 -0.010 RESID 59 (K): CB 32.390 32.390 32.281 0.109 RESID 59 (K): H 8.600 8.600 8.722 -0.122 RESID 60 (E): N 119.880 119.880 119.476 0.404 RESID 60 (E): HA 4.040 4.040 4.087 -0.047 RESID 60 (E): CA 59.530 59.530 59.316 0.214 RESID 60 (E): CB 28.550 28.550 29.805 -1.255 RESID 60 (E): H 7.430 7.430 7.731 -0.301 RESID 61 (L): N 116.900 116.900 118.910 -2.010 RESID 61 (L): HA 3.940 3.940 4.086 -0.146 RESID 61 (L): CA 57.210 57.210 57.555 -0.345 RESID 61 (L): CB 40.530 40.530 41.358 -0.828 RESID 61 (L): H 7.600 7.600 7.539 0.061 RESID 62 (D): N 115.990 115.990 120.584 -4.594 RESID 62 (D): HA 4.470 4.470 4.329 0.141 RESID 62 (D): CA 56.120 56.120 57.167 -1.047 RESID 62 (D): CB 41.530 41.530 40.658 0.872 RESID 62 (D): H 7.590 7.590 8.451 -0.861 RESID 63 (E): N 118.920 118.920 115.833 3.087 RESID 63 (E): HA 4.110 4.110 4.390 -0.280 RESID 63 (E): CA 58.030 58.030 57.241 0.789 RESID 63 (E): CB 30.000 30.000 29.723 0.278 RESID 63 (E): H 8.120 8.120 7.762 0.358 RESID 64 (N): N 117.750 117.750 118.146 -0.396 RESID 64 (N): HA 5.170 5.170 5.005 0.165 RESID 64 (N): CA 51.870 51.870 52.859 -0.989 RESID 64 (N): CB 38.610 38.610 39.752 -1.142 RESID 64 (N): H 7.730 7.730 8.337 -0.607 RESID 65 (G): N 107.100 107.100 108.847 -1.747 RESID 65 (G): CA 47.880 47.880 46.871 1.009 RESID 65 (G): H 7.750 7.750 7.780 -0.030 RESID 66 (D): N 115.630 115.630 119.473 -3.843 RESID 66 (D): HA 4.830 4.830 4.742 0.088 RESID 66 (D): CA 54.050 54.050 53.695 0.355 RESID 66 (D): CB 40.560 40.560 40.960 -0.400 RESID 66 (D): H 8.320 8.320 7.813 0.507 RESID 67 (G): N 109.240 109.240 108.426 0.814 RESID 67 (G): CA 44.790 44.790 45.244 -0.454 RESID 67 (G): H 8.260 8.260 7.858 0.402 RESID 68 (E): N 117.540 117.540 117.321 0.219 RESID 68 (E): HA 5.250 5.250 4.895 0.355 RESID 68 (E): CA 54.970 54.970 55.510 -0.540 RESID 68 (E): CB 33.890 33.890 34.007 -0.117 RESID 68 (E): H 8.500 8.500 8.059 0.441 RESID 69 (V): N 115.550 115.550 120.137 -4.587 RESID 69 (V): HA 4.960 4.960 4.714 0.246 RESID 69 (V): CA 59.070 59.070 59.359 -0.289 RESID 69 (V): CB 35.010 35.010 35.832 -0.822 RESID 69 (V): H 9.190 9.190 9.041 0.149 RESID 70 (D): N 121.130 121.130 120.828 0.302 RESID 70 (D): HA 5.560 5.560 4.801 0.759 RESID 70 (D): CA 51.000 51.000 52.787 -1.787 RESID 70 (D): CB 42.670 42.670 42.264 0.406 RESID 70 (D): H 8.320 8.320 8.149 0.171 RESID 71 (F): N 119.290 119.290 120.189 -0.899 RESID 71 (F): HA 3.470 3.470 3.919 -0.449 RESID 71 (F): CA 61.460 61.460 62.300 -0.840 RESID 71 (F): CB 40.230 40.230 39.931 0.298 RESID 71 (F): H 9.480 9.480 8.683 0.797 RESID 72 (Q): N 116.810 116.810 119.083 -2.273 RESID 72 (Q): HA 3.410 3.410 3.833 -0.423 RESID 72 (Q): CA 60.650 60.650 59.414 1.236 RESID 72 (Q): CB 28.730 28.730 28.168 0.562 RESID 72 (Q): H 8.140 8.140 8.498 -0.358 RESID 73 (E): N 119.590 119.590 119.397 0.193 RESID 73 (E): HA 3.960 3.960 4.037 -0.077 RESID 73 (E): CA 59.130 59.130 58.569 0.561 RESID 73 (E): CB 30.190 30.190 29.349 0.841 RESID 73 (E): H 8.260 8.260 8.457 -0.197 RESID 74 (Y): N 122.520 122.520 121.434 1.086 RESID 74 (Y): HA 4.330 4.330 4.075 0.255 RESID 74 (Y): CA 60.120 60.120 61.116 -0.996 RESID 74 (Y): CB 36.710 36.710 38.186 -1.476 RESID 74 (Y): H 8.240 8.240 8.131 0.109 RESID 75 (V): N 120.300 120.300 118.086 2.214 RESID 75 (V): HA 2.650 2.650 3.390 -0.740 RESID 75 (V): CA 66.880 66.880 66.505 0.375 RESID 75 (V): CB 30.430 30.430 30.987 -0.557 RESID 75 (V): H 7.980 7.980 7.973 0.007 RESID 76 (V): N 119.180 119.180 118.926 0.254 RESID 76 (V): HA 3.330 3.330 3.642 -0.312 RESID 76 (V): CA 66.650 66.650 66.003 0.647 RESID 76 (V): CB 31.590 31.590 31.241 0.349 RESID 76 (V): H 7.560 7.560 8.076 -0.516 RESID 77 (L): N 121.440 121.440 118.755 2.685 RESID 77 (L): HA 4.140 4.140 3.980 0.160 RESID 77 (L): CA 58.180 58.180 57.329 0.851 RESID 77 (L): CB 41.950 41.950 41.538 0.412 RESID 77 (L): H 7.740 7.740 7.108 0.632 RESID 78 (V): N 119.220 119.220 116.102 3.118 RESID 78 (V): HA 3.440 3.440 3.581 -0.141 RESID 78 (V): CA 67.130 67.130 64.680 2.450 RESID 78 (V): CB 31.310 31.310 30.357 0.953 RESID 78 (V): H 8.320 8.320 7.176 1.144 RESID 79 (A): N 124.780 124.780 121.837 2.943 RESID 79 (A): HA 4.010 4.010 4.230 -0.220 RESID 79 (A): CA 55.860 55.860 53.904 1.956 RESID 79 (A): CB 17.960 17.960 18.380 -0.420 RESID 79 (A): H 9.000 9.000 8.307 0.693 RESID 80 (A): N 121.760 121.760 121.424 0.336 RESID 80 (A): HA 3.920 3.920 4.012 -0.092 RESID 80 (A): CA 55.170 55.170 54.562 0.608 RESID 80 (A): CB 17.480 17.480 18.256 -0.777 RESID 80 (A): H 8.240 8.240 7.435 0.805 RESID 81 (L): N 118.310 118.310 117.565 0.745 RESID 81 (L): HA 3.650 3.650 4.127 -0.477 RESID 81 (L): CA 57.310 57.310 57.376 -0.066 RESID 81 (L): CB 40.650 40.650 42.081 -1.431 RESID 81 (L): H 7.920 7.920 7.474 0.446 RESID 82 (T): N 116.240 116.240 116.518 -0.278 RESID 82 (T): HA 3.710 3.710 4.012 -0.302 RESID 82 (T): CA 68.770 68.770 66.592 2.178 RESID 82 (T): CB 67.420 67.420 68.810 -1.390 RESID 82 (T): H 8.120 8.120 7.665 0.455 RESID 83 (V): N 120.000 120.000 113.201 6.799 RESID 83 (V): HA 3.030 3.030 3.594 -0.564 RESID 83 (V): CA 64.950 64.950 61.909 3.041 RESID 83 (V): CB 30.850 30.850 31.355 -0.505 RESID 83 (V): H 7.780 7.780 7.261 0.519 RESID 87 (N): N 124.810 124.810 117.394 7.416 RESID 87 (N): HA 4.230 4.230 4.142 0.088 RESID 87 (N): CA 56.030 56.030 53.515 2.515 RESID 87 (N): CB 38.270 38.270 37.997 0.273 RESID 87 (N): H 9.130 9.130 7.602 1.528 RESID 88 (F): N 120.680 120.680 113.490 7.190 RESID 88 (F): HA 4.090 4.090 4.013 0.077 RESID 88 (F): CA 60.830 60.830 59.172 1.658 RESID 88 (F): CB 39.310 39.310 38.602 0.708 RESID 88 (F): H 8.650 8.650 7.160 1.490 RESID 89 (F): N 112.580 112.580 113.642 -1.062 RESID 89 (F): HA 3.800 3.800 4.775 -0.975 RESID 89 (F): CA 58.910 58.910 57.080 1.830 RESID 89 (F): CB 38.880 38.880 39.880 -1.000 RESID 89 (F): H 7.410 7.410 7.059 0.351 RESID 90 (W): N 118.690 118.690 121.009 -2.319 RESID 90 (W): HA 4.590 4.590 4.628 -0.038 RESID 90 (W): CA 56.300 56.300 57.064 -0.764 RESID 90 (W): CB 31.180 31.180 28.907 2.273 RESID 90 (W): H 7.370 7.370 7.571 -0.201 RESID 91 (E): N 121.380 121.380 119.649 1.731 RESID 91 (E): HA 4.340 4.340 4.408 -0.068 RESID 91 (E): CA 56.470 56.470 56.463 0.007 RESID 91 (E): CB 30.430 30.430 31.817 -1.387 RESID 91 (E): H 7.820 7.820 7.736 0.084 RESID 92 (N): N 120.640 120.640 125.062 -4.422 RESID 92 (N): HA 4.800 4.800 4.691 0.109 RESID 92 (N): CA 53.540 53.540 53.844 -0.304 RESID 92 (N): CB 38.980 38.980 38.541 0.439 RESID 92 (N): H 8.560 8.560 8.682 -0.122 N HA C CA CB H RESID 3 (E): 0.465 0.014 ----- 0.981 -0.678 0.201 RESID 4 (L): 4.384 -0.111 ----- -0.030 0.762 1.181 RESID 5 (E): -1.568 -0.797 ----- 0.175 -0.333 0.428 RESID 6 (T): -1.068 0.018 ----- 0.241 -0.255 0.660 RESID 7 (A): 0.427 0.241 ----- 0.514 -0.338 0.257 RESID 8 (M): -1.480 0.715 ----- -1.179 -2.148 0.534 RESID 9 (E): 1.886 0.126 ----- 0.335 -0.928 1.045 RESID 10 (T): 4.184 0.021 ----- 1.304 -0.709 0.328 RESID 11 (L): -0.561 -0.225 ----- 2.576 1.127 0.698 RESID 12 (I): 1.613 0.054 ----- 0.728 1.117 1.011 RESID 13 (N): 2.533 -0.082 ----- -0.161 -0.454 0.986 RESID 14 (V): 2.042 0.161 ----- -0.197 0.092 1.589 RESID 15 (F): 1.297 -0.157 ----- 1.602 0.425 0.136 RESID 16 (H): -0.974 1.008 ----- -1.793 0.188 1.290 RESID 17 (A): 0.113 -0.161 ----- 0.836 -1.555 0.423 RESID 18 (H): 0.566 -0.229 ----- 2.812 1.102 0.589 RESID 19 (S): ----- 0.303 ----- 0.702 -1.732 ----- RESID 20 (G): -8.106 ----- ----- 0.037 ----- 0.167 RESID 21 (K): -2.689 -0.383 ----- 1.683 0.187 -0.621 RESID 22 (E): -4.005 0.187 ----- -2.410 0.958 -0.752 RESID 23 (G): 1.520 ----- ----- 1.041 ----- -0.305 RESID 24 (D): 2.366 -0.336 ----- 0.994 0.244 0.156 RESID 25 (K): 0.600 -0.308 ----- -0.016 -0.828 -0.332 RESID 26 (Y): 0.883 0.433 ----- -1.263 -1.339 0.019 RESID 27 (K): 0.339 0.441 ----- -0.488 0.878 0.406 RESID 28 (L): -1.126 -0.071 ----- -0.799 -0.049 0.589 RESID 29 (S): 3.891 0.491 ----- 0.323 0.334 0.243 RESID 30 (K): 3.021 -0.296 ----- 1.524 -0.686 -0.110 RESID 31 (K): 0.863 0.169 ----- -0.767 0.571 1.149 RESID 32 (E): 1.751 -0.043 ----- -0.253 0.227 -0.642 RESID 33 (L): 0.699 -0.082 ----- 0.014 -1.726 1.490 RESID 34 (K): 0.791 -0.190 ----- 0.355 -0.412 0.669 RESID 35 (E): -0.409 -0.036 ----- 0.902 -0.781 -0.354 RESID 36 (L): 1.410 -0.257 ----- 1.194 0.921 0.925 RESID 37 (L): 4.789 -0.454 ----- 0.220 0.521 1.067 RESID 38 (Q): -3.212 -0.221 ----- 0.001 0.598 0.255 RESID 39 (T): -5.513 0.108 ----- -1.458 1.030 0.211 RESID 40 (E): -3.176 0.509 ----- -2.071 0.139 1.240 RESID 41 (L): -0.052 0.595 ----- -0.802 0.733 -0.245 RESID 42 (S): -4.723 -0.444 ----- 0.518 -0.263 -0.749 RESID 43 (G): 5.906 ----- ----- -0.710 ----- 1.053 RESID 44 (F): 7.009 0.095 ----- -1.888 -2.493 0.854 RESID 45 (L): -2.836 -0.632 ----- 0.059 -0.418 0.513 RESID 46 (D): -0.241 0.315 ----- -1.507 0.958 -0.568 RESID 47 (A): 3.821 0.241 ----- -1.206 0.535 0.040 RESID 48 (Q): -0.583 -0.404 ----- 0.617 0.546 0.468 RESID 49 (K): 0.415 -0.397 ----- -1.001 -3.341 -0.445 RESID 50 (D): -5.418 -0.004 ----- -2.154 0.091 -0.669 RESID 51 (V): -2.100 0.325 ----- -1.883 0.568 -1.114 RESID 52 (D): 0.409 0.068 ----- 0.173 0.156 -0.393 RESID 53 (A): -0.080 -0.194 ----- -0.441 0.037 -0.864 RESID 54 (V): -0.645 -0.174 ----- -0.249 -0.008 -0.401 RESID 55 (D): -0.031 -0.153 ----- -0.207 0.066 -0.059 RESID 56 (K): -2.223 -0.023 ----- 0.314 -0.096 0.338 RESID 57 (V): -0.722 -0.161 ----- 0.006 0.030 -1.140 RESID 58 (M): -1.474 0.050 ----- -0.355 -0.525 0.663 RESID 59 (K): 0.263 0.047 ----- -0.010 0.109 -0.122 RESID 60 (E): 0.404 -0.047 ----- 0.214 -1.255 -0.301 RESID 61 (L): -2.010 -0.146 ----- -0.345 -0.828 0.061 RESID 62 (D): -4.594 0.141 ----- -1.047 0.872 -0.861 RESID 63 (E): 3.087 -0.280 ----- 0.789 0.278 0.358 RESID 64 (N): -0.396 0.165 ----- -0.989 -1.142 -0.607 RESID 65 (G): -1.747 ----- ----- 1.009 ----- -0.030 RESID 66 (D): -3.843 0.088 ----- 0.355 -0.400 0.507 RESID 67 (G): 0.814 ----- ----- -0.454 ----- 0.402 RESID 68 (E): 0.219 0.355 ----- -0.540 -0.117 0.441 RESID 69 (V): -4.587 0.246 ----- -0.289 -0.822 0.149 RESID 70 (D): 0.302 0.759 ----- -1.787 0.406 0.171 RESID 71 (F): -0.899 -0.449 ----- -0.840 0.298 0.797 RESID 72 (Q): -2.273 -0.423 ----- 1.236 0.562 -0.358 RESID 73 (E): 0.193 -0.077 ----- 0.561 0.841 -0.197 RESID 74 (Y): 1.086 0.255 ----- -0.996 -1.476 0.109 RESID 75 (V): 2.214 -0.740 ----- 0.375 -0.557 0.007 RESID 76 (V): 0.254 -0.312 ----- 0.647 0.349 -0.516 RESID 77 (L): 2.685 0.160 ----- 0.851 0.412 0.632 RESID 78 (V): 3.118 -0.141 ----- 2.450 0.953 1.144 RESID 79 (A): 2.943 -0.220 ----- 1.956 -0.420 0.693 RESID 80 (A): 0.336 -0.092 ----- 0.608 -0.777 0.805 RESID 81 (L): 0.745 -0.477 ----- -0.066 -1.431 0.446 RESID 82 (T): -0.278 -0.302 ----- 2.178 -1.390 0.455 RESID 83 (V): 6.799 -0.564 ----- 3.041 -0.505 0.519 RESID 87 (N): 7.416 0.088 ----- 2.515 0.273 1.528 RESID 88 (F): 7.190 0.077 ----- 1.658 0.708 1.490 RESID 89 (F): -1.062 -0.975 ----- 1.830 -1.000 0.351 RESID 90 (W): -2.319 -0.038 ----- -0.764 2.273 -0.201 RESID 91 (E): 1.731 -0.068 ----- 0.007 -1.387 0.084 RESID 92 (N): -4.422 0.109 ----- -0.304 0.439 -0.122 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 87 Average Difference: -0.238 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 93 Average Difference: 0.017 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 88 Average Difference: -0.126 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 83 Average Difference: 0.143 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 87 Average Difference: -0.262 +/- 0.638 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.559 2.161 RESID 2 (S): HA 4.690 4.690 4.688 0.002 RESID 2 (S): CA 57.270 57.270 57.642 -0.372 RESID 2 (S): CB 65.140 65.140 65.531 -0.391 RESID 2 (S): H 9.270 9.270 8.399 0.871 RESID 3 (E): N 122.920 122.920 124.068 -1.148 RESID 3 (E): HA 4.120 4.120 4.074 0.046 RESID 3 (E): CA 60.490 60.490 59.382 1.108 RESID 3 (E): CB 28.970 28.970 29.556 -0.586 RESID 3 (E): H 9.260 9.260 9.038 0.222 RESID 4 (L): N 121.140 121.140 116.356 4.784 RESID 4 (L): HA 4.040 4.040 4.171 -0.131 RESID 4 (L): CA 58.060 58.060 57.914 0.146 RESID 4 (L): CB 42.190 42.190 41.085 1.105 RESID 4 (L): H 8.920 8.920 7.865 1.055 RESID 5 (E): N 118.710 118.710 120.089 -1.379 RESID 5 (E): HA 3.280 3.280 3.970 -0.690 RESID 5 (E): CA 59.670 59.670 59.472 0.198 RESID 5 (E): CB 29.150 29.150 29.507 -0.357 RESID 5 (E): H 7.880 7.880 7.862 0.018 RESID 6 (T): N 116.050 116.050 115.942 0.108 RESID 6 (T): HA 4.020 4.020 4.079 -0.059 RESID 6 (T): CA 66.580 66.580 66.248 0.332 RESID 6 (T): CB 68.620 68.620 68.409 0.211 RESID 6 (T): H 8.440 8.440 7.563 0.877 RESID 7 (A): N 125.840 125.840 125.013 0.827 RESID 7 (A): HA 4.280 4.280 4.030 0.250 RESID 7 (A): CA 55.600 55.600 55.051 0.549 RESID 7 (A): CB 18.070 18.070 18.249 -0.179 RESID 7 (A): H 8.320 8.320 7.858 0.462 RESID 8 (M): N 115.330 115.330 117.276 -1.946 RESID 8 (M): HA 4.860 4.860 4.210 0.650 RESID 8 (M): CA 56.510 56.510 56.914 -0.404 RESID 8 (M): CB 28.930 28.930 30.666 -1.736 RESID 8 (M): H 8.150 8.150 7.868 0.282 RESID 9 (E): N 120.410 120.410 119.046 1.364 RESID 9 (E): HA 4.160 4.160 3.984 0.176 RESID 9 (E): CA 59.950 59.950 59.632 0.318 RESID 9 (E): CB 28.820 28.820 29.651 -0.832 RESID 9 (E): H 8.760 8.760 7.763 0.997 RESID 10 (T): N 118.820 118.820 112.590 6.230 RESID 10 (T): HA 4.130 4.130 4.349 -0.219 RESID 10 (T): CA 67.180 67.180 65.329 1.851 RESID 10 (T): CB 67.770 67.770 68.591 -0.821 RESID 10 (T): H 8.510 8.510 7.884 0.626 RESID 11 (L): N 121.840 121.840 122.176 -0.336 RESID 11 (L): HA 4.080 4.080 4.331 -0.251 RESID 11 (L): CA 60.250 60.250 57.883 2.367 RESID 11 (L): CB 41.900 41.900 41.273 0.627 RESID 11 (L): H 8.380 8.380 7.422 0.958 RESID 12 (I): N 121.310 121.310 118.787 2.523 RESID 12 (I): HA 3.540 3.540 3.800 -0.260 RESID 12 (I): CA 66.120 66.120 65.684 0.436 RESID 12 (I): CB 38.340 38.340 37.158 1.182 RESID 12 (I): H 8.520 8.520 7.797 0.723 RESID 13 (N): N 120.570 120.570 118.413 2.157 RESID 13 (N): HA 4.370 4.370 4.422 -0.052 RESID 13 (N): CA 56.540 56.540 56.310 0.230 RESID 13 (N): CB 37.910 37.910 38.039 -0.129 RESID 13 (N): H 8.700 8.700 7.772 0.928 RESID 14 (V): N 122.040 122.040 119.345 2.695 RESID 14 (V): HA 3.880 3.880 3.754 0.126 RESID 14 (V): CA 66.510 66.510 66.479 0.031 RESID 14 (V): CB 31.820 31.820 31.715 0.105 RESID 14 (V): H 8.900 8.900 7.350 1.550 RESID 15 (F): N 120.410 120.410 120.112 0.298 RESID 15 (F): HA 3.580 3.580 3.881 -0.301 RESID 15 (F): CA 62.380 62.380 61.411 0.969 RESID 15 (F): CB 39.430 39.430 39.203 0.227 RESID 15 (F): H 7.490 7.490 7.289 0.201 RESID 16 (H): N 118.200 118.200 118.499 -0.299 RESID 16 (H): HA 5.220 5.220 4.279 0.941 RESID 16 (H): CA 55.330 55.330 58.799 -3.469 RESID 16 (H): CB 30.180 30.180 30.184 -0.004 RESID 16 (H): H 9.280 9.280 8.469 0.811 RESID 17 (A): N 121.060 121.060 123.486 -2.426 RESID 17 (A): HA 3.830 3.830 4.092 -0.262 RESID 17 (A): CA 54.430 54.430 54.476 -0.046 RESID 17 (A): CB 17.530 17.530 18.511 -0.981 RESID 17 (A): H 8.180 8.180 7.941 0.239 RESID 18 (H): N 112.580 112.580 115.781 -3.201 RESID 18 (H): HA 4.380 4.380 4.677 -0.297 RESID 18 (H): CA 56.430 56.430 54.770 1.660 RESID 18 (H): CB 30.950 30.950 29.801 1.149 RESID 18 (H): H 7.410 7.410 7.599 -0.189 RESID 19 (S): HA 4.100 4.100 3.873 0.227 RESID 19 (S): CA 60.250 60.250 59.612 0.638 RESID 19 (S): CB 61.700 61.700 63.301 -1.601 RESID 20 (G): N 106.830 106.830 115.899 -9.069 RESID 20 (G): CA 45.150 45.150 45.264 -0.114 RESID 20 (G): H 8.260 8.260 8.536 -0.276 RESID 21 (K): N 120.310 120.310 123.055 -2.745 RESID 21 (K): HA 3.970 3.970 4.297 -0.327 RESID 21 (K): CA 58.500 58.500 57.041 1.459 RESID 21 (K): CB 32.700 32.700 32.910 -0.209 RESID 21 (K): H 7.670 7.670 8.186 -0.516 RESID 22 (E): N 117.240 117.240 121.567 -4.327 RESID 22 (E): HA 4.430 4.430 4.380 0.050 RESID 22 (E): CA 55.320 55.320 56.523 -1.203 RESID 22 (E): CB 31.150 31.150 29.836 1.314 RESID 22 (E): H 7.870 7.870 8.672 -0.802 RESID 23 (G): N 107.910 107.910 107.853 0.057 RESID 23 (G): CA 45.860 45.860 45.093 0.767 RESID 23 (G): H 8.110 8.110 8.411 -0.301 RESID 24 (D): N 122.900 122.900 122.427 0.473 RESID 24 (D): HA 4.550 4.550 4.890 -0.340 RESID 24 (D): CA 53.490 53.490 53.760 -0.270 RESID 24 (D): CB 42.360 42.360 40.560 1.800 RESID 24 (D): H 8.180 8.180 8.198 -0.018 RESID 25 (K): N 124.810 124.810 122.767 2.043 RESID 25 (K): HA 4.090 4.090 4.054 0.036 RESID 25 (K): CA 57.380 57.380 59.092 -1.712 RESID 25 (K): CB 31.950 31.950 32.551 -0.601 RESID 25 (K): H 8.440 8.440 8.331 0.109 RESID 26 (Y): N 117.200 117.200 113.731 3.469 RESID 26 (Y): HA 5.120 5.120 4.568 0.552 RESID 26 (Y): CA 57.350 57.350 60.261 -2.911 RESID 26 (Y): CB 37.670 37.670 38.402 -0.732 RESID 26 (Y): H 8.490 8.490 8.419 0.071 RESID 27 (K): N 118.320 118.320 116.885 1.435 RESID 27 (K): HA 5.480 5.480 5.167 0.313 RESID 27 (K): CA 53.760 53.760 54.024 -0.264 RESID 27 (K): CB 37.420 37.420 36.241 1.179 RESID 27 (K): H 7.870 7.870 7.857 0.013 RESID 28 (L): N 121.530 121.530 121.007 0.523 RESID 28 (L): HA 4.720 4.720 4.674 0.046 RESID 28 (L): CA 52.720 52.720 53.659 -0.939 RESID 28 (L): CB 46.380 46.380 46.148 0.232 RESID 28 (L): H 8.840 8.840 8.150 0.690 RESID 29 (S): N 120.620 120.620 116.016 4.604 RESID 29 (S): HA 5.040 5.040 4.670 0.370 RESID 29 (S): CA 57.850 57.850 57.699 0.151 RESID 29 (S): CB 64.240 64.240 63.701 0.539 RESID 29 (S): H 8.940 8.940 8.580 0.360 RESID 30 (K): N 124.390 124.390 121.793 2.597 RESID 30 (K): HA 3.860 3.860 4.127 -0.267 RESID 30 (K): CA 61.460 61.460 59.885 1.575 RESID 30 (K): CB 31.820 31.820 32.742 -0.922 RESID 30 (K): H 8.810 8.810 8.482 0.328 RESID 31 (K): N 120.250 120.250 119.257 0.993 RESID 31 (K): HA 4.170 4.170 3.890 0.280 RESID 31 (K): CA 59.290 59.290 60.084 -0.794 RESID 31 (K): CB 32.470 32.470 31.823 0.648 RESID 31 (K): H 8.740 8.740 8.481 0.259 RESID 32 (E): N 121.570 121.570 118.820 2.750 RESID 32 (E): HA 4.080 4.080 4.153 -0.073 RESID 32 (E): CA 58.280 58.280 58.138 0.142 RESID 32 (E): CB 29.240 29.240 29.039 0.201 RESID 32 (E): H 7.790 7.790 8.636 -0.846 RESID 33 (L): N 121.720 121.720 121.700 0.020 RESID 33 (L): HA 4.000 4.000 4.093 -0.093 RESID 33 (L): CA 57.190 57.190 57.550 -0.360 RESID 33 (L): CB 40.480 40.480 41.932 -1.452 RESID 33 (L): H 8.890 8.890 7.922 0.968 RESID 34 (K): N 120.420 120.420 119.185 1.235 RESID 34 (K): HA 3.620 3.620 3.850 -0.230 RESID 34 (K): CA 60.840 60.840 60.479 0.361 RESID 34 (K): CB 31.750 31.750 32.067 -0.317 RESID 34 (K): H 8.420 8.420 7.883 0.537 RESID 35 (E): N 117.260 117.260 118.240 -0.980 RESID 35 (E): HA 4.070 4.070 4.083 -0.013 RESID 35 (E): CA 59.250 59.250 58.579 0.671 RESID 35 (E): CB 29.050 29.050 29.729 -0.679 RESID 35 (E): H 7.220 7.220 7.506 -0.286 RESID 36 (L): N 122.740 122.740 121.221 1.519 RESID 36 (L): HA 3.730 3.730 3.913 -0.183 RESID 36 (L): CA 59.220 59.220 57.973 1.247 RESID 36 (L): CB 42.200 42.200 41.541 0.659 RESID 36 (L): H 8.330 8.330 7.392 0.938 RESID 37 (L): N 120.360 120.360 116.404 3.956 RESID 37 (L): HA 3.680 3.680 4.155 -0.475 RESID 37 (L): CA 58.270 58.270 58.178 0.092 RESID 37 (L): CB 41.500 41.500 40.976 0.524 RESID 37 (L): H 8.790 8.790 7.867 0.923 RESID 38 (Q): N 113.560 113.560 118.236 -4.676 RESID 38 (Q): HA 3.720 3.720 4.046 -0.326 RESID 38 (Q): CA 58.680 58.680 58.433 0.247 RESID 38 (Q): CB 28.760 28.760 28.268 0.492 RESID 38 (Q): H 8.100 8.100 8.102 -0.002 RESID 39 (T): N 109.810 109.810 115.334 -5.524 RESID 39 (T): HA 4.280 4.280 4.228 0.052 RESID 39 (T): CA 64.510 64.510 65.269 -0.759 RESID 39 (T): CB 69.740 69.740 68.969 0.771 RESID 39 (T): H 7.690 7.690 7.493 0.197 RESID 40 (E): N 118.480 118.480 119.787 -1.307 RESID 40 (E): HA 4.730 4.730 4.407 0.323 RESID 40 (E): CA 56.690 56.690 56.827 -0.137 RESID 40 (E): CB 30.090 30.090 30.083 0.007 RESID 40 (E): H 9.000 9.000 7.910 1.090 RESID 41 (L): N 120.000 120.000 120.602 -0.602 RESID 41 (L): HA 5.150 5.150 4.834 0.316 RESID 41 (L): CA 53.240 53.240 54.205 -0.965 RESID 41 (L): CB 42.250 42.250 43.081 -0.831 RESID 41 (L): H 7.890 7.890 8.416 -0.526 RESID 42 (S): N 112.560 112.560 117.195 -4.635 RESID 42 (S): HA 3.840 3.840 4.355 -0.515 RESID 42 (S): CA 61.610 61.610 61.026 0.584 RESID 42 (S): CB 62.780 62.780 62.944 -0.164 RESID 42 (S): H 6.890 6.890 7.626 -0.736 RESID 43 (G): N 114.540 114.540 109.354 5.186 RESID 43 (G): CA 46.660 46.660 47.221 -0.561 RESID 43 (G): H 9.310 9.310 8.866 0.444 RESID 44 (F): N 125.000 125.000 119.186 5.814 RESID 44 (F): HA 4.580 4.580 4.421 0.159 RESID 44 (F): CA 57.610 57.610 59.481 -1.871 RESID 44 (F): CB 36.460 36.460 38.816 -2.356 RESID 44 (F): H 8.400 8.400 7.459 0.941 RESID 45 (L): N 116.880 116.880 120.827 -3.947 RESID 45 (L): HA 3.510 3.510 3.989 -0.479 RESID 45 (L): CA 57.240 57.240 57.459 -0.219 RESID 45 (L): CB 41.520 41.520 41.789 -0.269 RESID 45 (L): H 8.550 8.550 7.681 0.869 RESID 46 (D): N 119.260 119.260 119.936 -0.676 RESID 46 (D): HA 4.720 4.720 4.422 0.298 RESID 46 (D): CA 55.130 55.130 56.472 -1.343 RESID 46 (D): CB 41.460 41.460 40.700 0.760 RESID 46 (D): H 7.460 7.460 7.996 -0.536 RESID 47 (A): N 124.850 124.850 122.625 2.225 RESID 47 (A): HA 4.540 4.540 4.295 0.245 RESID 47 (A): CA 50.690 50.690 51.704 -1.014 RESID 47 (A): CB 18.790 18.790 17.378 1.412 RESID 47 (A): H 7.620 7.620 7.590 0.030 RESID 48 (Q): N 116.830 116.830 118.373 -1.543 RESID 48 (Q): HA 3.800 3.800 4.265 -0.465 RESID 48 (Q): CA 57.150 57.150 56.501 0.649 RESID 48 (Q): CB 29.810 29.810 27.988 1.822 RESID 48 (Q): H 7.740 7.740 8.003 -0.263 RESID 49 (K): N 121.570 121.570 124.614 -3.044 RESID 49 (K): HA 4.120 4.120 4.528 -0.408 RESID 49 (K): CA 55.830 55.830 57.021 -1.191 RESID 49 (K): CB 31.050 31.050 33.904 -2.854 RESID 49 (K): H 7.790 7.790 8.796 -1.006 RESID 50 (D): N 118.910 118.910 122.646 -3.736 RESID 50 (D): HA 4.690 4.690 4.720 -0.030 RESID 50 (D): CA 51.830 51.830 53.222 -1.392 RESID 50 (D): CB 39.950 39.950 38.872 1.078 RESID 50 (D): H 7.480 7.480 8.083 -0.603 RESID 51 (V): N 122.060 122.060 121.729 0.331 RESID 51 (V): HA 3.900 3.900 3.477 0.423 RESID 51 (V): CA 64.730 64.730 65.998 -1.268 RESID 51 (V): CB 31.950 31.950 31.769 0.181 RESID 51 (V): H 7.820 7.820 8.801 -0.981 RESID 52 (D): N 120.090 120.090 119.833 0.257 RESID 52 (D): HA 4.380 4.380 4.259 0.121 RESID 52 (D): CA 57.260 57.260 57.301 -0.041 RESID 52 (D): CB 40.580 40.580 39.819 0.761 RESID 52 (D): H 8.190 8.190 8.266 -0.076 RESID 53 (A): N 122.110 122.110 121.869 0.241 RESID 53 (A): HA 4.040 4.040 4.238 -0.198 RESID 53 (A): CA 54.600 54.600 54.832 -0.232 RESID 53 (A): CB 18.680 18.680 18.807 -0.127 RESID 53 (A): H 7.620 7.620 8.393 -0.773 RESID 54 (V): N 118.070 118.070 119.461 -1.391 RESID 54 (V): HA 3.420 3.420 3.481 -0.061 RESID 54 (V): CA 66.340 66.340 66.548 -0.208 RESID 54 (V): CB 32.010 32.010 31.566 0.444 RESID 54 (V): H 7.380 7.380 7.588 -0.208 RESID 55 (D): N 119.590 119.590 119.275 0.315 RESID 55 (D): HA 4.310 4.310 4.479 -0.169 RESID 55 (D): CA 57.370 57.370 57.204 0.166 RESID 55 (D): CB 40.960 40.960 40.706 0.254 RESID 55 (D): H 8.500 8.500 8.667 -0.167 RESID 56 (K): N 118.010 118.010 120.304 -2.294 RESID 56 (K): HA 3.940 3.940 3.996 -0.056 RESID 56 (K): CA 59.760 59.760 59.697 0.063 RESID 56 (K): CB 32.510 32.510 32.365 0.145 RESID 56 (K): H 7.970 7.970 7.206 0.764 RESID 57 (V): N 119.390 119.390 119.877 -0.487 RESID 57 (V): HA 3.710 3.710 3.622 0.088 RESID 57 (V): CA 66.040 66.040 66.045 -0.005 RESID 57 (V): CB 32.100 32.100 31.831 0.269 RESID 57 (V): H 7.310 7.310 8.125 -0.815 RESID 58 (M): N 116.040 116.040 117.160 -1.120 RESID 58 (M): HA 4.120 4.120 4.167 -0.047 RESID 58 (M): CA 57.430 57.430 58.128 -0.698 RESID 58 (M): CB 31.260 31.260 31.944 -0.684 RESID 58 (M): H 8.370 8.370 7.717 0.653 RESID 59 (K): N 118.900 118.900 119.786 -0.886 RESID 59 (K): HA 4.070 4.070 4.097 -0.027 RESID 59 (K): CA 59.130 59.130 59.050 0.080 RESID 59 (K): CB 32.390 32.390 32.374 0.016 RESID 59 (K): H 8.600 8.600 8.031 0.569 RESID 60 (E): N 119.880 119.880 119.831 0.049 RESID 60 (E): HA 4.040 4.040 4.116 -0.076 RESID 60 (E): CA 59.530 59.530 59.234 0.296 RESID 60 (E): CB 28.550 28.550 29.650 -1.100 RESID 60 (E): H 7.430 7.430 8.091 -0.661 RESID 61 (L): N 116.900 116.900 118.557 -1.657 RESID 61 (L): HA 3.940 3.940 4.574 -0.634 RESID 61 (L): CA 57.210 57.210 57.100 0.110 RESID 61 (L): CB 40.530 40.530 42.288 -1.758 RESID 61 (L): H 7.600 7.600 7.547 0.053 RESID 62 (D): N 115.990 115.990 120.045 -4.055 RESID 62 (D): HA 4.470 4.470 4.315 0.155 RESID 62 (D): CA 56.120 56.120 57.068 -0.948 RESID 62 (D): CB 41.530 41.530 40.664 0.866 RESID 62 (D): H 7.590 7.590 7.885 -0.295 RESID 63 (E): N 118.920 118.920 117.192 1.728 RESID 63 (E): HA 4.110 4.110 4.157 -0.047 RESID 63 (E): CA 58.030 58.030 58.526 -0.496 RESID 63 (E): CB 30.000 30.000 29.643 0.357 RESID 63 (E): H 8.120 8.120 7.966 0.154 RESID 64 (N): N 117.750 117.750 115.660 2.090 RESID 64 (N): HA 5.170 5.170 4.915 0.255 RESID 64 (N): CA 51.870 51.870 51.855 0.015 RESID 64 (N): CB 38.610 38.610 38.410 0.200 RESID 64 (N): H 7.730 7.730 8.012 -0.282 RESID 65 (G): N 107.100 107.100 109.608 -2.508 RESID 65 (G): CA 47.880 47.880 46.780 1.100 RESID 65 (G): H 7.750 7.750 8.297 -0.547 RESID 66 (D): N 115.630 115.630 119.855 -4.225 RESID 66 (D): HA 4.830 4.830 4.808 0.022 RESID 66 (D): CA 54.050 54.050 53.429 0.621 RESID 66 (D): CB 40.560 40.560 40.603 -0.043 RESID 66 (D): H 8.320 8.320 8.171 0.149 RESID 67 (G): N 109.240 109.240 108.382 0.858 RESID 67 (G): CA 44.790 44.790 44.703 0.087 RESID 67 (G): H 8.260 8.260 8.074 0.186 RESID 68 (E): N 117.540 117.540 117.681 -0.141 RESID 68 (E): HA 5.250 5.250 5.293 -0.043 RESID 68 (E): CA 54.970 54.970 55.198 -0.228 RESID 68 (E): CB 33.890 33.890 34.182 -0.292 RESID 68 (E): H 8.500 8.500 8.216 0.284 RESID 69 (V): N 115.550 115.550 118.560 -3.010 RESID 69 (V): HA 4.960 4.960 4.692 0.268 RESID 69 (V): CA 59.070 59.070 59.969 -0.899 RESID 69 (V): CB 35.010 35.010 35.443 -0.433 RESID 69 (V): H 9.190 9.190 8.652 0.538 RESID 70 (D): N 121.130 121.130 119.396 1.734 RESID 70 (D): HA 5.560 5.560 4.966 0.594 RESID 70 (D): CA 51.000 51.000 52.723 -1.723 RESID 70 (D): CB 42.670 42.670 41.978 0.692 RESID 70 (D): H 8.320 8.320 8.156 0.164 RESID 71 (F): N 119.290 119.290 120.020 -0.730 RESID 71 (F): HA 3.470 3.470 3.944 -0.474 RESID 71 (F): CA 61.460 61.460 62.288 -0.828 RESID 71 (F): CB 40.230 40.230 39.779 0.451 RESID 71 (F): H 9.480 9.480 8.604 0.876 RESID 72 (Q): N 116.810 116.810 118.762 -1.952 RESID 72 (Q): HA 3.410 3.410 3.873 -0.463 RESID 72 (Q): CA 60.650 60.650 59.542 1.108 RESID 72 (Q): CB 28.730 28.730 28.241 0.489 RESID 72 (Q): H 8.140 8.140 8.612 -0.472 RESID 73 (E): N 119.590 119.590 118.363 1.227 RESID 73 (E): HA 3.960 3.960 4.028 -0.068 RESID 73 (E): CA 59.130 59.130 58.887 0.243 RESID 73 (E): CB 30.190 30.190 29.538 0.652 RESID 73 (E): H 8.260 8.260 8.982 -0.722 RESID 74 (Y): N 122.520 122.520 122.464 0.056 RESID 74 (Y): HA 4.330 4.330 4.085 0.244 RESID 74 (Y): CA 60.120 60.120 61.223 -1.103 RESID 74 (Y): CB 36.710 36.710 38.212 -1.502 RESID 74 (Y): H 8.240 8.240 8.364 -0.124 RESID 75 (V): N 120.300 120.300 117.877 2.423 RESID 75 (V): HA 2.650 2.650 3.235 -0.585 RESID 75 (V): CA 66.880 66.880 65.832 1.048 RESID 75 (V): CB 30.430 30.430 31.026 -0.596 RESID 75 (V): H 7.980 7.980 7.953 0.027 RESID 76 (V): N 119.180 119.180 119.555 -0.375 RESID 76 (V): HA 3.330 3.330 3.635 -0.305 RESID 76 (V): CA 66.650 66.650 65.941 0.709 RESID 76 (V): CB 31.590 31.590 31.129 0.461 RESID 76 (V): H 7.560 7.560 8.335 -0.775 RESID 77 (L): N 121.440 121.440 119.855 1.585 RESID 77 (L): HA 4.140 4.140 4.061 0.079 RESID 77 (L): CA 58.180 58.180 57.786 0.394 RESID 77 (L): CB 41.950 41.950 41.708 0.242 RESID 77 (L): H 7.740 7.740 7.002 0.738 RESID 78 (V): N 119.220 119.220 115.652 3.568 RESID 78 (V): HA 3.440 3.440 3.308 0.132 RESID 78 (V): CA 67.130 67.130 66.055 1.075 RESID 78 (V): CB 31.310 31.310 31.017 0.293 RESID 78 (V): H 8.320 8.320 6.990 1.330 RESID 79 (A): N 124.780 124.780 120.950 3.830 RESID 79 (A): HA 4.010 4.010 4.072 -0.062 RESID 79 (A): CA 55.860 55.860 53.786 2.074 RESID 79 (A): CB 17.960 17.960 18.381 -0.421 RESID 79 (A): H 9.000 9.000 7.733 1.267 RESID 80 (A): N 121.760 121.760 121.602 0.158 RESID 80 (A): HA 3.920 3.920 3.960 -0.040 RESID 80 (A): CA 55.170 55.170 54.553 0.617 RESID 80 (A): CB 17.480 17.480 18.203 -0.723 RESID 80 (A): H 8.240 8.240 7.417 0.823 RESID 81 (L): N 118.310 118.310 117.435 0.875 RESID 81 (L): HA 3.650 3.650 4.069 -0.419 RESID 81 (L): CA 57.310 57.310 57.350 -0.040 RESID 81 (L): CB 40.650 40.650 41.921 -1.271 RESID 81 (L): H 7.920 7.920 7.449 0.471 RESID 82 (T): N 116.240 116.240 116.274 -0.034 RESID 82 (T): HA 3.710 3.710 4.012 -0.302 RESID 82 (T): CA 68.770 68.770 66.591 2.179 RESID 82 (T): CB 67.420 67.420 68.659 -1.239 RESID 82 (T): H 8.120 8.120 7.566 0.554 RESID 83 (V): N 120.000 120.000 113.162 6.838 RESID 83 (V): HA 3.030 3.030 3.533 -0.503 RESID 83 (V): CA 64.950 64.950 61.929 3.021 RESID 83 (V): CB 30.850 30.850 31.023 -0.173 RESID 83 (V): H 7.780 7.780 7.259 0.521 RESID 87 (N): N 124.810 124.810 116.830 7.980 RESID 87 (N): HA 4.230 4.230 4.244 -0.014 RESID 87 (N): CA 56.030 56.030 54.526 1.504 RESID 87 (N): CB 38.270 38.270 38.180 0.090 RESID 87 (N): H 9.130 9.130 7.685 1.445 RESID 88 (F): N 120.680 120.680 116.826 3.854 RESID 88 (F): HA 4.090 4.090 4.042 0.048 RESID 88 (F): CA 60.830 60.830 59.099 1.731 RESID 88 (F): CB 39.310 39.310 39.072 0.238 RESID 88 (F): H 8.650 8.650 7.447 1.203 RESID 89 (F): N 112.580 112.580 114.571 -1.991 RESID 89 (F): HA 3.800 3.800 4.627 -0.827 RESID 89 (F): CA 58.910 58.910 57.364 1.546 RESID 89 (F): CB 38.880 38.880 40.631 -1.751 RESID 89 (F): H 7.410 7.410 7.194 0.216 RESID 90 (W): N 118.690 118.690 122.395 -3.705 RESID 90 (W): HA 4.590 4.590 4.689 -0.099 RESID 90 (W): CA 56.300 56.300 56.623 -0.323 RESID 90 (W): CB 31.180 31.180 27.613 3.567 RESID 90 (W): H 7.370 7.370 8.399 -1.029 RESID 91 (E): N 121.380 121.380 120.215 1.165 RESID 91 (E): HA 4.340 4.340 4.429 -0.089 RESID 91 (E): CA 56.470 56.470 56.371 0.099 RESID 91 (E): CB 30.430 30.430 30.737 -0.307 RESID 91 (E): H 7.820 7.820 8.332 -0.512 RESID 92 (N): N 120.640 120.640 123.162 -2.522 RESID 92 (N): HA 4.800 4.800 4.936 -0.136 RESID 92 (N): CA 53.540 53.540 53.221 0.319 RESID 92 (N): CB 38.980 38.980 39.153 -0.173 RESID 92 (N): H 8.560 8.560 8.710 -0.150 N HA C CA CB H RESID 3 (E): -1.148 0.046 ----- 1.108 -0.586 0.222 RESID 4 (L): 4.784 -0.131 ----- 0.146 1.105 1.055 RESID 5 (E): -1.379 -0.690 ----- 0.198 -0.357 0.018 RESID 6 (T): 0.108 -0.059 ----- 0.332 0.211 0.877 RESID 7 (A): 0.827 0.250 ----- 0.549 -0.179 0.462 RESID 8 (M): -1.946 0.650 ----- -0.404 -1.736 0.282 RESID 9 (E): 1.364 0.176 ----- 0.318 -0.832 0.997 RESID 10 (T): 6.230 -0.219 ----- 1.851 -0.821 0.626 RESID 11 (L): -0.336 -0.251 ----- 2.367 0.627 0.958 RESID 12 (I): 2.523 -0.260 ----- 0.436 1.182 0.723 RESID 13 (N): 2.157 -0.052 ----- 0.230 -0.129 0.928 RESID 14 (V): 2.695 0.126 ----- 0.031 0.105 1.550 RESID 15 (F): 0.298 -0.301 ----- 0.969 0.227 0.201 RESID 16 (H): -0.299 0.941 ----- -3.469 -0.004 0.811 RESID 17 (A): -2.426 -0.262 ----- -0.046 -0.981 0.239 RESID 18 (H): -3.201 -0.297 ----- 1.660 1.149 -0.189 RESID 19 (S): ----- 0.227 ----- 0.638 -1.601 ----- RESID 20 (G): -9.069 ----- ----- -0.114 ----- -0.276 RESID 21 (K): -2.745 -0.327 ----- 1.459 -0.209 -0.516 RESID 22 (E): -4.327 0.050 ----- -1.203 1.314 -0.802 RESID 23 (G): 0.057 ----- ----- 0.767 ----- -0.301 RESID 24 (D): 0.473 -0.340 ----- -0.270 1.800 -0.018 RESID 25 (K): 2.043 0.036 ----- -1.712 -0.601 0.109 RESID 26 (Y): 3.469 0.552 ----- -2.911 -0.732 0.071 RESID 27 (K): 1.435 0.313 ----- -0.264 1.179 0.013 RESID 28 (L): 0.523 0.046 ----- -0.939 0.232 0.690 RESID 29 (S): 4.604 0.370 ----- 0.151 0.539 0.360 RESID 30 (K): 2.597 -0.267 ----- 1.575 -0.922 0.328 RESID 31 (K): 0.993 0.280 ----- -0.794 0.648 0.259 RESID 32 (E): 2.750 -0.073 ----- 0.142 0.201 -0.846 RESID 33 (L): 0.020 -0.093 ----- -0.360 -1.452 0.968 RESID 34 (K): 1.235 -0.230 ----- 0.361 -0.317 0.537 RESID 35 (E): -0.980 -0.013 ----- 0.671 -0.679 -0.286 RESID 36 (L): 1.519 -0.183 ----- 1.247 0.659 0.938 RESID 37 (L): 3.956 -0.475 ----- 0.092 0.524 0.923 RESID 38 (Q): -4.676 -0.326 ----- 0.247 0.492 -0.002 RESID 39 (T): -5.524 0.052 ----- -0.759 0.771 0.197 RESID 40 (E): -1.307 0.323 ----- -0.137 0.007 1.090 RESID 41 (L): -0.602 0.316 ----- -0.965 -0.831 -0.526 RESID 42 (S): -4.635 -0.515 ----- 0.584 -0.164 -0.736 RESID 43 (G): 5.186 ----- ----- -0.561 ----- 0.444 RESID 44 (F): 5.814 0.159 ----- -1.871 -2.356 0.941 RESID 45 (L): -3.947 -0.479 ----- -0.219 -0.269 0.869 RESID 46 (D): -0.676 0.298 ----- -1.343 0.760 -0.536 RESID 47 (A): 2.225 0.245 ----- -1.014 1.412 0.030 RESID 48 (Q): -1.543 -0.465 ----- 0.649 1.822 -0.263 RESID 49 (K): -3.044 -0.408 ----- -1.191 -2.854 -1.006 RESID 50 (D): -3.736 -0.030 ----- -1.392 1.078 -0.603 RESID 51 (V): 0.331 0.423 ----- -1.268 0.181 -0.981 RESID 52 (D): 0.257 0.121 ----- -0.041 0.761 -0.076 RESID 53 (A): 0.241 -0.198 ----- -0.232 -0.127 -0.773 RESID 54 (V): -1.391 -0.061 ----- -0.208 0.444 -0.208 RESID 55 (D): 0.315 -0.169 ----- 0.166 0.254 -0.167 RESID 56 (K): -2.294 -0.056 ----- 0.063 0.145 0.764 RESID 57 (V): -0.487 0.088 ----- -0.005 0.269 -0.815 RESID 58 (M): -1.120 -0.047 ----- -0.698 -0.684 0.653 RESID 59 (K): -0.886 -0.027 ----- 0.080 0.016 0.569 RESID 60 (E): 0.049 -0.076 ----- 0.296 -1.100 -0.661 RESID 61 (L): -1.657 -0.634 ----- 0.110 -1.758 0.053 RESID 62 (D): -4.055 0.155 ----- -0.948 0.866 -0.295 RESID 63 (E): 1.728 -0.047 ----- -0.496 0.357 0.154 RESID 64 (N): 2.090 0.255 ----- 0.015 0.200 -0.282 RESID 65 (G): -2.508 ----- ----- 1.100 ----- -0.547 RESID 66 (D): -4.225 0.022 ----- 0.621 -0.043 0.149 RESID 67 (G): 0.858 ----- ----- 0.087 ----- 0.186 RESID 68 (E): -0.141 -0.043 ----- -0.228 -0.292 0.284 RESID 69 (V): -3.010 0.268 ----- -0.899 -0.433 0.538 RESID 70 (D): 1.734 0.594 ----- -1.723 0.692 0.164 RESID 71 (F): -0.730 -0.474 ----- -0.828 0.451 0.876 RESID 72 (Q): -1.952 -0.463 ----- 1.108 0.489 -0.472 RESID 73 (E): 1.227 -0.068 ----- 0.243 0.652 -0.722 RESID 74 (Y): 0.056 0.244 ----- -1.103 -1.502 -0.124 RESID 75 (V): 2.423 -0.585 ----- 1.048 -0.596 0.027 RESID 76 (V): -0.375 -0.305 ----- 0.709 0.461 -0.775 RESID 77 (L): 1.585 0.079 ----- 0.394 0.242 0.738 RESID 78 (V): 3.568 0.132 ----- 1.075 0.293 1.330 RESID 79 (A): 3.830 -0.062 ----- 2.074 -0.421 1.267 RESID 80 (A): 0.158 -0.040 ----- 0.617 -0.723 0.823 RESID 81 (L): 0.875 -0.419 ----- -0.040 -1.271 0.471 RESID 82 (T): -0.034 -0.302 ----- 2.179 -1.239 0.554 RESID 83 (V): 6.838 -0.503 ----- 3.021 -0.173 0.521 RESID 87 (N): 7.980 -0.014 ----- 1.504 0.090 1.445 RESID 88 (F): 3.854 0.048 ----- 1.731 0.238 1.203 RESID 89 (F): -1.991 -0.827 ----- 1.546 -1.751 0.216 RESID 90 (W): -3.705 -0.099 ----- -0.323 3.567 -1.029 RESID 91 (E): 1.165 -0.089 ----- 0.099 -0.307 -0.512 RESID 92 (N): -2.522 -0.136 ----- 0.319 -0.173 -0.150 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 87 Average Difference: -0.145 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 93 Average Difference: 0.025 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 88 Average Difference: -0.087 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 83 Average Difference: 0.035 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 87 Average Difference: -0.196 +/- 0.640 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 116.509 2.211 RESID 2 (S): HA 4.690 4.690 4.482 0.208 RESID 2 (S): CA 57.270 57.270 56.632 0.638 RESID 2 (S): CB 65.140 65.140 64.959 0.181 RESID 2 (S): H 9.270 9.270 8.278 0.992 RESID 3 (E): N 122.920 122.920 125.323 -2.403 RESID 3 (E): HA 4.120 4.120 4.124 -0.004 RESID 3 (E): CA 60.490 60.490 59.367 1.123 RESID 3 (E): CB 28.970 28.970 29.659 -0.689 RESID 3 (E): H 9.260 9.260 9.036 0.224 RESID 4 (L): N 121.140 121.140 117.224 3.916 RESID 4 (L): HA 4.040 4.040 4.240 -0.200 RESID 4 (L): CA 58.060 58.060 58.000 0.060 RESID 4 (L): CB 42.190 42.190 41.348 0.842 RESID 4 (L): H 8.920 8.920 7.952 0.968 RESID 5 (E): N 118.710 118.710 120.175 -1.465 RESID 5 (E): HA 3.280 3.280 4.083 -0.803 RESID 5 (E): CA 59.670 59.670 59.825 -0.155 RESID 5 (E): CB 29.150 29.150 29.451 -0.301 RESID 5 (E): H 7.880 7.880 8.234 -0.354 RESID 6 (T): N 116.050 116.050 116.561 -0.511 RESID 6 (T): HA 4.020 4.020 4.011 0.009 RESID 6 (T): CA 66.580 66.580 66.113 0.467 RESID 6 (T): CB 68.620 68.620 68.838 -0.218 RESID 6 (T): H 8.440 8.440 7.740 0.700 RESID 7 (A): N 125.840 125.840 124.666 1.174 RESID 7 (A): HA 4.280 4.280 4.005 0.275 RESID 7 (A): CA 55.600 55.600 55.122 0.478 RESID 7 (A): CB 18.070 18.070 18.287 -0.217 RESID 7 (A): H 8.320 8.320 7.552 0.768 RESID 8 (M): N 115.330 115.330 117.450 -2.120 RESID 8 (M): HA 4.860 4.860 4.160 0.700 RESID 8 (M): CA 56.510 56.510 57.026 -0.516 RESID 8 (M): CB 28.930 28.930 30.743 -1.813 RESID 8 (M): H 8.150 8.150 7.668 0.482 RESID 9 (E): N 120.410 120.410 119.242 1.168 RESID 9 (E): HA 4.160 4.160 3.979 0.181 RESID 9 (E): CA 59.950 59.950 59.502 0.448 RESID 9 (E): CB 28.820 28.820 29.608 -0.788 RESID 9 (E): H 8.760 8.760 7.784 0.976 RESID 10 (T): N 118.820 118.820 111.593 7.227 RESID 10 (T): HA 4.130 4.130 4.387 -0.257 RESID 10 (T): CA 67.180 67.180 65.038 2.142 RESID 10 (T): CB 67.770 67.770 69.073 -1.303 RESID 10 (T): H 8.510 8.510 7.919 0.591 RESID 11 (L): N 121.840 121.840 122.543 -0.703 RESID 11 (L): HA 4.080 4.080 4.251 -0.171 RESID 11 (L): CA 60.250 60.250 57.534 2.716 RESID 11 (L): CB 41.900 41.900 41.159 0.741 RESID 11 (L): H 8.380 8.380 7.365 1.015 RESID 12 (I): N 121.310 121.310 118.512 2.798 RESID 12 (I): HA 3.540 3.540 3.568 -0.028 RESID 12 (I): CA 66.120 66.120 65.506 0.614 RESID 12 (I): CB 38.340 38.340 37.087 1.252 RESID 12 (I): H 8.520 8.520 7.914 0.606 RESID 13 (N): N 120.570 120.570 118.139 2.431 RESID 13 (N): HA 4.370 4.370 4.402 -0.032 RESID 13 (N): CA 56.540 56.540 56.036 0.504 RESID 13 (N): CB 37.910 37.910 38.461 -0.551 RESID 13 (N): H 8.700 8.700 7.633 1.067 RESID 14 (V): N 122.040 122.040 119.937 2.103 RESID 14 (V): HA 3.880 3.880 3.673 0.207 RESID 14 (V): CA 66.510 66.510 66.436 0.074 RESID 14 (V): CB 31.820 31.820 31.892 -0.072 RESID 14 (V): H 8.900 8.900 7.561 1.339 RESID 15 (F): N 120.410 120.410 118.409 2.001 RESID 15 (F): HA 3.580 3.580 4.018 -0.438 RESID 15 (F): CA 62.380 62.380 61.127 1.253 RESID 15 (F): CB 39.430 39.430 39.112 0.318 RESID 15 (F): H 7.490 7.490 7.330 0.160 RESID 16 (H): N 118.200 118.200 117.901 0.299 RESID 16 (H): HA 5.220 5.220 4.460 0.760 RESID 16 (H): CA 55.330 55.330 58.237 -2.907 RESID 16 (H): CB 30.180 30.180 30.207 -0.027 RESID 16 (H): H 9.280 9.280 8.039 1.241 RESID 17 (A): N 121.060 121.060 123.386 -2.326 RESID 17 (A): HA 3.830 3.830 3.904 -0.074 RESID 17 (A): CA 54.430 54.430 54.061 0.369 RESID 17 (A): CB 17.530 17.530 18.915 -1.385 RESID 17 (A): H 8.180 8.180 7.751 0.429 RESID 18 (H): N 112.580 112.580 114.196 -1.616 RESID 18 (H): HA 4.380 4.380 4.765 -0.385 RESID 18 (H): CA 56.430 56.430 54.516 1.914 RESID 18 (H): CB 30.950 30.950 30.940 0.010 RESID 18 (H): H 7.410 7.410 7.543 -0.133 RESID 19 (S): HA 4.100 4.100 4.044 0.056 RESID 19 (S): CA 60.250 60.250 59.225 1.025 RESID 19 (S): CB 61.700 61.700 64.068 -2.368 RESID 20 (G): N 106.830 106.830 112.499 -5.669 RESID 20 (G): CA 45.150 45.150 45.434 -0.284 RESID 20 (G): H 8.260 8.260 8.305 -0.045 RESID 21 (K): N 120.310 120.310 123.985 -3.675 RESID 21 (K): HA 3.970 3.970 4.323 -0.353 RESID 21 (K): CA 58.500 58.500 56.814 1.686 RESID 21 (K): CB 32.700 32.700 32.925 -0.225 RESID 21 (K): H 7.670 7.670 8.319 -0.649 RESID 22 (E): N 117.240 117.240 119.787 -2.547 RESID 22 (E): HA 4.430 4.430 4.290 0.140 RESID 22 (E): CA 55.320 55.320 57.706 -2.386 RESID 22 (E): CB 31.150 31.150 30.035 1.115 RESID 22 (E): H 7.870 7.870 8.630 -0.760 RESID 23 (G): N 107.910 107.910 107.477 0.433 RESID 23 (G): CA 45.860 45.860 44.739 1.121 RESID 23 (G): H 8.110 8.110 8.291 -0.181 RESID 24 (D): N 122.900 122.900 122.212 0.688 RESID 24 (D): HA 4.550 4.550 5.026 -0.476 RESID 24 (D): CA 53.490 53.490 53.115 0.375 RESID 24 (D): CB 42.360 42.360 41.543 0.817 RESID 24 (D): H 8.180 8.180 8.388 -0.208 RESID 25 (K): N 124.810 124.810 124.628 0.182 RESID 25 (K): HA 4.090 4.090 4.157 -0.067 RESID 25 (K): CA 57.380 57.380 59.134 -1.754 RESID 25 (K): CB 31.950 31.950 32.694 -0.744 RESID 25 (K): H 8.440 8.440 8.809 -0.369 RESID 26 (Y): N 117.200 117.200 116.622 0.578 RESID 26 (Y): HA 5.120 5.120 4.405 0.715 RESID 26 (Y): CA 57.350 57.350 60.292 -2.942 RESID 26 (Y): CB 37.670 37.670 38.190 -0.520 RESID 26 (Y): H 8.490 8.490 8.360 0.130 RESID 27 (K): N 118.320 118.320 115.650 2.670 RESID 27 (K): HA 5.480 5.480 4.868 0.612 RESID 27 (K): CA 53.760 53.760 54.056 -0.296 RESID 27 (K): CB 37.420 37.420 35.650 1.770 RESID 27 (K): H 7.870 7.870 7.669 0.201 RESID 28 (L): N 121.530 121.530 121.370 0.160 RESID 28 (L): HA 4.720 4.720 4.709 0.011 RESID 28 (L): CA 52.720 52.720 54.213 -1.493 RESID 28 (L): CB 46.380 46.380 45.606 0.774 RESID 28 (L): H 8.840 8.840 7.947 0.893 RESID 29 (S): N 120.620 120.620 116.325 4.295 RESID 29 (S): HA 5.040 5.040 4.602 0.438 RESID 29 (S): CA 57.850 57.850 58.758 -0.908 RESID 29 (S): CB 64.240 64.240 64.294 -0.054 RESID 29 (S): H 8.940 8.940 8.566 0.374 RESID 30 (K): N 124.390 124.390 121.639 2.751 RESID 30 (K): HA 3.860 3.860 4.134 -0.274 RESID 30 (K): CA 61.460 61.460 59.847 1.613 RESID 30 (K): CB 31.820 31.820 32.666 -0.846 RESID 30 (K): H 8.810 8.810 8.635 0.175 RESID 31 (K): N 120.250 120.250 119.702 0.548 RESID 31 (K): HA 4.170 4.170 3.967 0.203 RESID 31 (K): CA 59.290 59.290 59.215 0.075 RESID 31 (K): CB 32.470 32.470 31.313 1.157 RESID 31 (K): H 8.740 8.740 7.618 1.122 RESID 32 (E): N 121.570 121.570 119.021 2.549 RESID 32 (E): HA 4.080 4.080 4.211 -0.131 RESID 32 (E): CA 58.280 58.280 58.047 0.233 RESID 32 (E): CB 29.240 29.240 28.959 0.281 RESID 32 (E): H 7.790 7.790 8.223 -0.433 RESID 33 (L): N 121.720 121.720 121.873 -0.153 RESID 33 (L): HA 4.000 4.000 4.191 -0.191 RESID 33 (L): CA 57.190 57.190 57.427 -0.237 RESID 33 (L): CB 40.480 40.480 42.032 -1.552 RESID 33 (L): H 8.890 8.890 8.253 0.637 RESID 34 (K): N 120.420 120.420 119.370 1.050 RESID 34 (K): HA 3.620 3.620 3.857 -0.237 RESID 34 (K): CA 60.840 60.840 60.686 0.154 RESID 34 (K): CB 31.750 31.750 32.096 -0.346 RESID 34 (K): H 8.420 8.420 7.984 0.436 RESID 35 (E): N 117.260 117.260 118.111 -0.851 RESID 35 (E): HA 4.070 4.070 4.060 0.010 RESID 35 (E): CA 59.250 59.250 58.574 0.676 RESID 35 (E): CB 29.050 29.050 29.189 -0.139 RESID 35 (E): H 7.220 7.220 7.610 -0.390 RESID 36 (L): N 122.740 122.740 121.709 1.031 RESID 36 (L): HA 3.730 3.730 3.945 -0.215 RESID 36 (L): CA 59.220 59.220 58.134 1.086 RESID 36 (L): CB 42.200 42.200 41.622 0.578 RESID 36 (L): H 8.330 8.330 7.202 1.128 RESID 37 (L): N 120.360 120.360 115.640 4.720 RESID 37 (L): HA 3.680 3.680 4.180 -0.500 RESID 37 (L): CA 58.270 58.270 57.809 0.461 RESID 37 (L): CB 41.500 41.500 41.209 0.291 RESID 37 (L): H 8.790 8.790 7.555 1.235 RESID 38 (Q): N 113.560 113.560 117.599 -4.039 RESID 38 (Q): HA 3.720 3.720 4.057 -0.337 RESID 38 (Q): CA 58.680 58.680 58.217 0.463 RESID 38 (Q): CB 28.760 28.760 28.498 0.262 RESID 38 (Q): H 8.100 8.100 8.438 -0.338 RESID 39 (T): N 109.810 109.810 115.450 -5.640 RESID 39 (T): HA 4.280 4.280 4.178 0.102 RESID 39 (T): CA 64.510 64.510 65.584 -1.074 RESID 39 (T): CB 69.740 69.740 68.926 0.814 RESID 39 (T): H 7.690 7.690 7.528 0.162 RESID 40 (E): N 118.480 118.480 121.224 -2.744 RESID 40 (E): HA 4.730 4.730 4.250 0.479 RESID 40 (E): CA 56.690 56.690 58.708 -2.018 RESID 40 (E): CB 30.090 30.090 30.026 0.064 RESID 40 (E): H 9.000 9.000 7.734 1.266 RESID 41 (L): N 120.000 120.000 120.123 -0.123 RESID 41 (L): HA 5.150 5.150 4.588 0.562 RESID 41 (L): CA 53.240 53.240 53.907 -0.667 RESID 41 (L): CB 42.250 42.250 41.593 0.657 RESID 41 (L): H 7.890 7.890 7.729 0.161 RESID 42 (S): N 112.560 112.560 115.892 -3.332 RESID 42 (S): HA 3.840 3.840 4.409 -0.569 RESID 42 (S): CA 61.610 61.610 59.771 1.839 RESID 42 (S): CB 62.780 62.780 63.034 -0.254 RESID 42 (S): H 6.890 6.890 7.635 -0.745 RESID 43 (G): N 114.540 114.540 110.287 4.253 RESID 43 (G): CA 46.660 46.660 47.289 -0.629 RESID 43 (G): H 9.310 9.310 7.690 1.620 RESID 44 (F): N 125.000 125.000 120.857 4.143 RESID 44 (F): HA 4.580 4.580 4.294 0.286 RESID 44 (F): CA 57.610 57.610 59.758 -2.148 RESID 44 (F): CB 36.460 36.460 38.383 -1.923 RESID 44 (F): H 8.400 8.400 7.458 0.942 RESID 45 (L): N 116.880 116.880 119.433 -2.553 RESID 45 (L): HA 3.510 3.510 3.973 -0.463 RESID 45 (L): CA 57.240 57.240 57.203 0.038 RESID 45 (L): CB 41.520 41.520 41.710 -0.190 RESID 45 (L): H 8.550 8.550 8.149 0.401 RESID 46 (D): N 119.260 119.260 119.919 -0.659 RESID 46 (D): HA 4.720 4.720 4.449 0.271 RESID 46 (D): CA 55.130 55.130 57.152 -2.022 RESID 46 (D): CB 41.460 41.460 41.077 0.383 RESID 46 (D): H 7.460 7.460 7.677 -0.217 RESID 47 (A): N 124.850 124.850 122.534 2.316 RESID 47 (A): HA 4.540 4.540 4.345 0.195 RESID 47 (A): CA 50.690 50.690 51.270 -0.580 RESID 47 (A): CB 18.790 18.790 17.422 1.368 RESID 47 (A): H 7.620 7.620 7.558 0.062 RESID 48 (Q): N 116.830 116.830 118.005 -1.175 RESID 48 (Q): HA 3.800 3.800 4.176 -0.376 RESID 48 (Q): CA 57.150 57.150 56.682 0.468 RESID 48 (Q): CB 29.810 29.810 29.059 0.750 RESID 48 (Q): H 7.740 7.740 7.792 -0.052 RESID 49 (K): N 121.570 121.570 123.412 -1.842 RESID 49 (K): HA 4.120 4.120 4.534 -0.414 RESID 49 (K): CA 55.830 55.830 56.701 -0.871 RESID 49 (K): CB 31.050 31.050 34.576 -3.526 RESID 49 (K): H 7.790 7.790 8.439 -0.649 RESID 50 (D): N 118.910 118.910 123.579 -4.669 RESID 50 (D): HA 4.690 4.690 4.702 -0.012 RESID 50 (D): CA 51.830 51.830 53.959 -2.129 RESID 50 (D): CB 39.950 39.950 39.684 0.266 RESID 50 (D): H 7.480 7.480 8.114 -0.634 RESID 51 (V): N 122.060 122.060 124.224 -2.164 RESID 51 (V): HA 3.900 3.900 3.647 0.253 RESID 51 (V): CA 64.730 64.730 65.212 -0.482 RESID 51 (V): CB 31.950 31.950 31.555 0.395 RESID 51 (V): H 7.820 7.820 8.814 -0.994 RESID 52 (D): N 120.090 120.090 120.611 -0.521 RESID 52 (D): HA 4.380 4.380 4.297 0.083 RESID 52 (D): CA 57.260 57.260 57.422 -0.162 RESID 52 (D): CB 40.580 40.580 40.032 0.548 RESID 52 (D): H 8.190 8.190 8.104 0.086 RESID 53 (A): N 122.110 122.110 122.216 -0.106 RESID 53 (A): HA 4.040 4.040 4.088 -0.048 RESID 53 (A): CA 54.600 54.600 55.043 -0.443 RESID 53 (A): CB 18.680 18.680 18.878 -0.198 RESID 53 (A): H 7.620 7.620 7.813 -0.193 RESID 54 (V): N 118.070 118.070 119.344 -1.274 RESID 54 (V): HA 3.420 3.420 3.469 -0.049 RESID 54 (V): CA 66.340 66.340 66.819 -0.479 RESID 54 (V): CB 32.010 32.010 31.559 0.450 RESID 54 (V): H 7.380 7.380 7.627 -0.247 RESID 55 (D): N 119.590 119.590 118.738 0.852 RESID 55 (D): HA 4.310 4.310 4.485 -0.175 RESID 55 (D): CA 57.370 57.370 56.934 0.436 RESID 55 (D): CB 40.960 40.960 40.733 0.227 RESID 55 (D): H 8.500 8.500 8.301 0.199 RESID 56 (K): N 118.010 118.010 120.424 -2.414 RESID 56 (K): HA 3.940 3.940 4.012 -0.072 RESID 56 (K): CA 59.760 59.760 59.473 0.287 RESID 56 (K): CB 32.510 32.510 32.597 -0.087 RESID 56 (K): H 7.970 7.970 7.494 0.476 RESID 57 (V): N 119.390 119.390 119.931 -0.541 RESID 57 (V): HA 3.710 3.710 3.616 0.094 RESID 57 (V): CA 66.040 66.040 66.081 -0.041 RESID 57 (V): CB 32.100 32.100 31.851 0.249 RESID 57 (V): H 7.310 7.310 8.407 -1.097 RESID 58 (M): N 116.040 116.040 116.673 -0.633 RESID 58 (M): HA 4.120 4.120 4.157 -0.037 RESID 58 (M): CA 57.430 57.430 58.087 -0.657 RESID 58 (M): CB 31.260 31.260 31.820 -0.560 RESID 58 (M): H 8.370 8.370 7.695 0.675 RESID 59 (K): N 118.900 118.900 119.886 -0.986 RESID 59 (K): HA 4.070 4.070 4.117 -0.047 RESID 59 (K): CA 59.130 59.130 58.806 0.324 RESID 59 (K): CB 32.390 32.390 32.345 0.045 RESID 59 (K): H 8.600 8.600 8.011 0.589 RESID 60 (E): N 119.880 119.880 120.427 -0.547 RESID 60 (E): HA 4.040 4.040 4.252 -0.212 RESID 60 (E): CA 59.530 59.530 59.454 0.076 RESID 60 (E): CB 28.550 28.550 29.768 -1.218 RESID 60 (E): H 7.430 7.430 7.901 -0.471 RESID 61 (L): N 116.900 116.900 117.243 -0.343 RESID 61 (L): HA 3.940 3.940 4.180 -0.240 RESID 61 (L): CA 57.210 57.210 57.088 0.122 RESID 61 (L): CB 40.530 40.530 42.091 -1.561 RESID 61 (L): H 7.600 7.600 7.457 0.143 RESID 62 (D): N 115.990 115.990 118.562 -2.572 RESID 62 (D): HA 4.470 4.470 4.345 0.125 RESID 62 (D): CA 56.120 56.120 57.309 -1.189 RESID 62 (D): CB 41.530 41.530 41.361 0.169 RESID 62 (D): H 7.590 7.590 7.558 0.032 RESID 63 (E): N 118.920 118.920 118.282 0.638 RESID 63 (E): HA 4.110 4.110 4.081 0.029 RESID 63 (E): CA 58.030 58.030 58.868 -0.838 RESID 63 (E): CB 30.000 30.000 29.394 0.606 RESID 63 (E): H 8.120 8.120 7.887 0.233 RESID 64 (N): N 117.750 117.750 117.516 0.234 RESID 64 (N): HA 5.170 5.170 4.892 0.278 RESID 64 (N): CA 51.870 51.870 52.751 -0.881 RESID 64 (N): CB 38.610 38.610 38.260 0.350 RESID 64 (N): H 7.730 7.730 7.633 0.096 RESID 65 (G): N 107.100 107.100 110.329 -3.229 RESID 65 (G): CA 47.880 47.880 47.541 0.339 RESID 65 (G): H 7.750 7.750 8.003 -0.253 RESID 66 (D): N 115.630 115.630 121.434 -5.804 RESID 66 (D): HA 4.830 4.830 4.520 0.310 RESID 66 (D): CA 54.050 54.050 54.638 -0.588 RESID 66 (D): CB 40.560 40.560 40.398 0.162 RESID 66 (D): H 8.320 8.320 8.238 0.082 RESID 67 (G): N 109.240 109.240 107.934 1.306 RESID 67 (G): CA 44.790 44.790 45.132 -0.342 RESID 67 (G): H 8.260 8.260 8.036 0.224 RESID 68 (E): N 117.540 117.540 117.231 0.309 RESID 68 (E): HA 5.250 5.250 4.591 0.659 RESID 68 (E): CA 54.970 54.970 55.414 -0.444 RESID 68 (E): CB 33.890 33.890 33.485 0.405 RESID 68 (E): H 8.500 8.500 8.045 0.455 RESID 69 (V): N 115.550 115.550 117.503 -1.953 RESID 69 (V): HA 4.960 4.960 4.553 0.407 RESID 69 (V): CA 59.070 59.070 60.141 -1.071 RESID 69 (V): CB 35.010 35.010 35.716 -0.706 RESID 69 (V): H 9.190 9.190 8.145 1.045 RESID 70 (D): N 121.130 121.130 120.307 0.823 RESID 70 (D): HA 5.560 5.560 5.068 0.492 RESID 70 (D): CA 51.000 51.000 52.893 -1.893 RESID 70 (D): CB 42.670 42.670 42.514 0.155 RESID 70 (D): H 8.320 8.320 8.143 0.177 RESID 71 (F): N 119.290 119.290 120.232 -0.942 RESID 71 (F): HA 3.470 3.470 4.058 -0.588 RESID 71 (F): CA 61.460 61.460 61.612 -0.152 RESID 71 (F): CB 40.230 40.230 39.394 0.836 RESID 71 (F): H 9.480 9.480 8.550 0.930 RESID 72 (Q): N 116.810 116.810 118.688 -1.878 RESID 72 (Q): HA 3.410 3.410 3.889 -0.479 RESID 72 (Q): CA 60.650 60.650 59.294 1.356 RESID 72 (Q): CB 28.730 28.730 28.165 0.565 RESID 72 (Q): H 8.140 8.140 8.682 -0.542 RESID 73 (E): N 119.590 119.590 118.392 1.198 RESID 73 (E): HA 3.960 3.960 4.159 -0.199 RESID 73 (E): CA 59.130 59.130 58.226 0.904 RESID 73 (E): CB 30.190 30.190 29.111 1.079 RESID 73 (E): H 8.260 8.260 8.123 0.137 RESID 74 (Y): N 122.520 122.520 121.183 1.337 RESID 74 (Y): HA 4.330 4.330 4.135 0.195 RESID 74 (Y): CA 60.120 60.120 61.057 -0.937 RESID 74 (Y): CB 36.710 36.710 38.104 -1.394 RESID 74 (Y): H 8.240 8.240 7.527 0.713 RESID 75 (V): N 120.300 120.300 118.539 1.761 RESID 75 (V): HA 2.650 2.650 3.515 -0.865 RESID 75 (V): CA 66.880 66.880 66.395 0.485 RESID 75 (V): CB 30.430 30.430 31.350 -0.920 RESID 75 (V): H 7.980 7.980 7.512 0.468 RESID 76 (V): N 119.180 119.180 119.577 -0.397 RESID 76 (V): HA 3.330 3.330 3.529 -0.199 RESID 76 (V): CA 66.650 66.650 66.413 0.237 RESID 76 (V): CB 31.590 31.590 31.144 0.446 RESID 76 (V): H 7.560 7.560 7.270 0.290 RESID 77 (L): N 121.440 121.440 118.899 2.541 RESID 77 (L): HA 4.140 4.140 4.053 0.087 RESID 77 (L): CA 58.180 58.180 58.023 0.157 RESID 77 (L): CB 41.950 41.950 41.331 0.619 RESID 77 (L): H 7.740 7.740 7.346 0.394 RESID 78 (V): N 119.220 119.220 117.100 2.120 RESID 78 (V): HA 3.440 3.440 3.583 -0.143 RESID 78 (V): CA 67.130 67.130 64.688 2.442 RESID 78 (V): CB 31.310 31.310 30.312 0.998 RESID 78 (V): H 8.320 8.320 7.045 1.275 RESID 79 (A): N 124.780 124.780 121.752 3.028 RESID 79 (A): HA 4.010 4.010 4.194 -0.184 RESID 79 (A): CA 55.860 55.860 53.861 2.000 RESID 79 (A): CB 17.960 17.960 18.408 -0.448 RESID 79 (A): H 9.000 9.000 8.463 0.537 RESID 80 (A): N 121.760 121.760 121.456 0.304 RESID 80 (A): HA 3.920 3.920 3.984 -0.064 RESID 80 (A): CA 55.170 55.170 54.564 0.606 RESID 80 (A): CB 17.480 17.480 18.226 -0.746 RESID 80 (A): H 8.240 8.240 7.411 0.829 RESID 81 (L): N 118.310 118.310 117.577 0.733 RESID 81 (L): HA 3.650 3.650 4.045 -0.395 RESID 81 (L): CA 57.310 57.310 57.387 -0.077 RESID 81 (L): CB 40.650 40.650 41.891 -1.241 RESID 81 (L): H 7.920 7.920 7.380 0.540 RESID 82 (T): N 116.240 116.240 115.826 0.414 RESID 82 (T): HA 3.710 3.710 3.906 -0.196 RESID 82 (T): CA 68.770 68.770 66.421 2.349 RESID 82 (T): CB 67.420 67.420 68.356 -0.936 RESID 82 (T): H 8.120 8.120 7.575 0.545 RESID 83 (V): N 120.000 120.000 112.032 7.968 RESID 83 (V): HA 3.030 3.030 3.644 -0.614 RESID 83 (V): CA 64.950 64.950 61.547 3.404 RESID 83 (V): CB 30.850 30.850 31.251 -0.401 RESID 83 (V): H 7.780 7.780 7.223 0.557 RESID 87 (N): N 124.810 124.810 117.244 7.566 RESID 87 (N): HA 4.230 4.230 4.231 -0.001 RESID 87 (N): CA 56.030 56.030 54.425 1.605 RESID 87 (N): CB 38.270 38.270 38.168 0.102 RESID 87 (N): H 9.130 9.130 7.730 1.400 RESID 88 (F): N 120.680 120.680 113.931 6.749 RESID 88 (F): HA 4.090 4.090 4.202 -0.112 RESID 88 (F): CA 60.830 60.830 59.455 1.375 RESID 88 (F): CB 39.310 39.310 39.267 0.043 RESID 88 (F): H 8.650 8.650 7.611 1.039 RESID 89 (F): N 112.580 112.580 114.708 -2.128 RESID 89 (F): HA 3.800 3.800 4.735 -0.935 RESID 89 (F): CA 58.910 58.910 57.721 1.189 RESID 89 (F): CB 38.880 38.880 41.466 -2.586 RESID 89 (F): H 7.410 7.410 7.334 0.076 RESID 90 (W): N 118.690 118.690 122.467 -3.777 RESID 90 (W): HA 4.590 4.590 4.694 -0.104 RESID 90 (W): CA 56.300 56.300 56.529 -0.229 RESID 90 (W): CB 31.180 31.180 27.590 3.590 RESID 90 (W): H 7.370 7.370 8.397 -1.027 RESID 91 (E): N 121.380 121.380 120.394 0.986 RESID 91 (E): HA 4.340 4.340 4.385 -0.045 RESID 91 (E): CA 56.470 56.470 56.389 0.081 RESID 91 (E): CB 30.430 30.430 30.908 -0.478 RESID 91 (E): H 7.820 7.820 8.200 -0.380 RESID 92 (N): N 120.640 120.640 122.987 -2.347 RESID 92 (N): HA 4.800 4.800 4.741 0.059 RESID 92 (N): CA 53.540 53.540 53.617 -0.077 RESID 92 (N): CB 38.980 38.980 38.641 0.339 RESID 92 (N): H 8.560 8.560 8.699 -0.139 N HA C CA CB H RESID 3 (E): -2.403 -0.004 ----- 1.123 -0.689 0.224 RESID 4 (L): 3.916 -0.200 ----- 0.060 0.842 0.968 RESID 5 (E): -1.465 -0.803 ----- -0.155 -0.301 -0.354 RESID 6 (T): -0.511 0.009 ----- 0.467 -0.218 0.700 RESID 7 (A): 1.174 0.275 ----- 0.478 -0.217 0.768 RESID 8 (M): -2.120 0.700 ----- -0.516 -1.813 0.482 RESID 9 (E): 1.168 0.181 ----- 0.448 -0.788 0.976 RESID 10 (T): 7.227 -0.257 ----- 2.142 -1.303 0.591 RESID 11 (L): -0.703 -0.171 ----- 2.716 0.741 1.015 RESID 12 (I): 2.798 -0.028 ----- 0.614 1.252 0.606 RESID 13 (N): 2.431 -0.032 ----- 0.504 -0.551 1.067 RESID 14 (V): 2.103 0.207 ----- 0.074 -0.072 1.339 RESID 15 (F): 2.001 -0.438 ----- 1.253 0.318 0.160 RESID 16 (H): 0.299 0.760 ----- -2.907 -0.027 1.241 RESID 17 (A): -2.326 -0.074 ----- 0.369 -1.385 0.429 RESID 18 (H): -1.616 -0.385 ----- 1.914 0.010 -0.133 RESID 19 (S): ----- 0.056 ----- 1.025 -2.368 ----- RESID 20 (G): -5.669 ----- ----- -0.284 ----- -0.045 RESID 21 (K): -3.675 -0.353 ----- 1.686 -0.225 -0.649 RESID 22 (E): -2.547 0.140 ----- -2.386 1.115 -0.760 RESID 23 (G): 0.433 ----- ----- 1.121 ----- -0.181 RESID 24 (D): 0.688 -0.476 ----- 0.375 0.817 -0.208 RESID 25 (K): 0.182 -0.067 ----- -1.754 -0.744 -0.369 RESID 26 (Y): 0.578 0.715 ----- -2.942 -0.520 0.130 RESID 27 (K): 2.670 0.612 ----- -0.296 1.770 0.201 RESID 28 (L): 0.160 0.011 ----- -1.493 0.774 0.893 RESID 29 (S): 4.295 0.438 ----- -0.908 -0.054 0.374 RESID 30 (K): 2.751 -0.274 ----- 1.613 -0.846 0.175 RESID 31 (K): 0.548 0.203 ----- 0.075 1.157 1.122 RESID 32 (E): 2.549 -0.131 ----- 0.233 0.281 -0.433 RESID 33 (L): -0.153 -0.191 ----- -0.237 -1.552 0.637 RESID 34 (K): 1.050 -0.237 ----- 0.154 -0.346 0.436 RESID 35 (E): -0.851 0.010 ----- 0.676 -0.139 -0.390 RESID 36 (L): 1.031 -0.215 ----- 1.086 0.578 1.128 RESID 37 (L): 4.720 -0.500 ----- 0.461 0.291 1.235 RESID 38 (Q): -4.039 -0.337 ----- 0.463 0.262 -0.338 RESID 39 (T): -5.640 0.102 ----- -1.074 0.814 0.162 RESID 40 (E): -2.744 0.479 ----- -2.018 0.064 1.266 RESID 41 (L): -0.123 0.562 ----- -0.667 0.657 0.161 RESID 42 (S): -3.332 -0.569 ----- 1.839 -0.254 -0.745 RESID 43 (G): 4.253 ----- ----- -0.629 ----- 1.620 RESID 44 (F): 4.143 0.286 ----- -2.148 -1.923 0.942 RESID 45 (L): -2.553 -0.463 ----- 0.038 -0.190 0.401 RESID 46 (D): -0.659 0.271 ----- -2.022 0.383 -0.217 RESID 47 (A): 2.316 0.195 ----- -0.580 1.368 0.062 RESID 48 (Q): -1.175 -0.376 ----- 0.468 0.750 -0.052 RESID 49 (K): -1.842 -0.414 ----- -0.871 -3.526 -0.649 RESID 50 (D): -4.669 -0.012 ----- -2.129 0.266 -0.634 RESID 51 (V): -2.164 0.253 ----- -0.482 0.395 -0.994 RESID 52 (D): -0.521 0.083 ----- -0.162 0.548 0.086 RESID 53 (A): -0.106 -0.048 ----- -0.443 -0.198 -0.193 RESID 54 (V): -1.274 -0.049 ----- -0.479 0.450 -0.247 RESID 55 (D): 0.852 -0.175 ----- 0.436 0.227 0.199 RESID 56 (K): -2.414 -0.072 ----- 0.287 -0.087 0.476 RESID 57 (V): -0.541 0.094 ----- -0.041 0.249 -1.097 RESID 58 (M): -0.633 -0.037 ----- -0.657 -0.560 0.675 RESID 59 (K): -0.986 -0.047 ----- 0.324 0.045 0.589 RESID 60 (E): -0.547 -0.212 ----- 0.076 -1.218 -0.471 RESID 61 (L): -0.343 -0.240 ----- 0.122 -1.561 0.143 RESID 62 (D): -2.572 0.125 ----- -1.189 0.169 0.032 RESID 63 (E): 0.638 0.029 ----- -0.838 0.606 0.233 RESID 64 (N): 0.234 0.278 ----- -0.881 0.350 0.096 RESID 65 (G): -3.229 ----- ----- 0.339 ----- -0.253 RESID 66 (D): -5.804 0.310 ----- -0.588 0.162 0.082 RESID 67 (G): 1.306 ----- ----- -0.342 ----- 0.224 RESID 68 (E): 0.309 0.659 ----- -0.444 0.405 0.455 RESID 69 (V): -1.953 0.407 ----- -1.071 -0.706 1.045 RESID 70 (D): 0.823 0.492 ----- -1.893 0.155 0.177 RESID 71 (F): -0.942 -0.588 ----- -0.152 0.836 0.930 RESID 72 (Q): -1.878 -0.479 ----- 1.356 0.565 -0.542 RESID 73 (E): 1.198 -0.199 ----- 0.904 1.079 0.137 RESID 74 (Y): 1.337 0.195 ----- -0.937 -1.394 0.713 RESID 75 (V): 1.761 -0.865 ----- 0.485 -0.920 0.468 RESID 76 (V): -0.397 -0.199 ----- 0.237 0.446 0.290 RESID 77 (L): 2.541 0.087 ----- 0.157 0.619 0.394 RESID 78 (V): 2.120 -0.143 ----- 2.442 0.998 1.275 RESID 79 (A): 3.028 -0.184 ----- 2.000 -0.448 0.537 RESID 80 (A): 0.304 -0.064 ----- 0.606 -0.746 0.829 RESID 81 (L): 0.733 -0.395 ----- -0.077 -1.241 0.540 RESID 82 (T): 0.414 -0.196 ----- 2.349 -0.936 0.545 RESID 83 (V): 7.968 -0.614 ----- 3.404 -0.401 0.557 RESID 87 (N): 7.566 -0.001 ----- 1.605 0.102 1.400 RESID 88 (F): 6.749 -0.112 ----- 1.375 0.043 1.039 RESID 89 (F): -2.128 -0.935 ----- 1.189 -2.586 0.076 RESID 90 (W): -3.777 -0.104 ----- -0.229 3.590 -1.027 RESID 91 (E): 0.986 -0.045 ----- 0.081 -0.478 -0.380 RESID 92 (N): -2.347 0.059 ----- -0.077 0.339 -0.139 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 87 Average Difference: -0.152 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 93 Average Difference: 0.006 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 88 Average Difference: -0.078 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 83 Average Difference: 0.078 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 87 Average Difference: -0.290 +/- 0.616 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 117.323 1.397 RESID 2 (S): HA 4.690 4.690 4.601 0.089 RESID 2 (S): CA 57.270 57.270 57.383 -0.113 RESID 2 (S): CB 65.140 65.140 65.058 0.082 RESID 2 (S): H 9.270 9.270 8.364 0.906 RESID 3 (E): N 122.920 122.920 123.999 -1.079 RESID 3 (E): HA 4.120 4.120 4.121 -0.001 RESID 3 (E): CA 60.490 60.490 59.111 1.379 RESID 3 (E): CB 28.970 28.970 29.448 -0.478 RESID 3 (E): H 9.260 9.260 8.974 0.286 RESID 4 (L): N 121.140 121.140 117.279 3.861 RESID 4 (L): HA 4.040 4.040 4.083 -0.043 RESID 4 (L): CA 58.060 58.060 58.494 -0.434 RESID 4 (L): CB 42.190 42.190 41.256 0.934 RESID 4 (L): H 8.920 8.920 7.626 1.294 RESID 5 (E): N 118.710 118.710 119.716 -1.006 RESID 5 (E): HA 3.280 3.280 4.040 -0.760 RESID 5 (E): CA 59.670 59.670 59.291 0.379 RESID 5 (E): CB 29.150 29.150 29.623 -0.473 RESID 5 (E): H 7.880 7.880 7.819 0.061 RESID 6 (T): N 116.050 116.050 116.694 -0.644 RESID 6 (T): HA 4.020 4.020 4.055 -0.035 RESID 6 (T): CA 66.580 66.580 66.472 0.108 RESID 6 (T): CB 68.620 68.620 68.463 0.157 RESID 6 (T): H 8.440 8.440 7.700 0.740 RESID 7 (A): N 125.840 125.840 124.926 0.914 RESID 7 (A): HA 4.280 4.280 4.000 0.280 RESID 7 (A): CA 55.600 55.600 55.278 0.322 RESID 7 (A): CB 18.070 18.070 18.275 -0.205 RESID 7 (A): H 8.320 8.320 8.256 0.064 RESID 8 (M): N 115.330 115.330 115.985 -0.655 RESID 8 (M): HA 4.860 4.860 4.176 0.684 RESID 8 (M): CA 56.510 56.510 57.663 -1.153 RESID 8 (M): CB 28.930 28.930 31.628 -2.698 RESID 8 (M): H 8.150 8.150 7.664 0.486 RESID 9 (E): N 120.410 120.410 118.110 2.300 RESID 9 (E): HA 4.160 4.160 4.022 0.138 RESID 9 (E): CA 59.950 59.950 59.822 0.128 RESID 9 (E): CB 28.820 28.820 29.429 -0.609 RESID 9 (E): H 8.760 8.760 7.989 0.771 RESID 10 (T): N 118.820 118.820 113.161 5.659 RESID 10 (T): HA 4.130 4.130 4.171 -0.041 RESID 10 (T): CA 67.180 67.180 66.066 1.114 RESID 10 (T): CB 67.770 67.770 68.574 -0.804 RESID 10 (T): H 8.510 8.510 7.781 0.729 RESID 11 (L): N 121.840 121.840 122.346 -0.506 RESID 11 (L): HA 4.080 4.080 4.408 -0.328 RESID 11 (L): CA 60.250 60.250 57.857 2.393 RESID 11 (L): CB 41.900 41.900 41.121 0.779 RESID 11 (L): H 8.380 8.380 7.444 0.936 RESID 12 (I): N 121.310 121.310 119.007 2.303 RESID 12 (I): HA 3.540 3.540 3.676 -0.136 RESID 12 (I): CA 66.120 66.120 65.706 0.414 RESID 12 (I): CB 38.340 38.340 37.135 1.206 RESID 12 (I): H 8.520 8.520 7.628 0.892 RESID 13 (N): N 120.570 120.570 117.606 2.964 RESID 13 (N): HA 4.370 4.370 4.424 -0.054 RESID 13 (N): CA 56.540 56.540 56.085 0.455 RESID 13 (N): CB 37.910 37.910 38.000 -0.090 RESID 13 (N): H 8.700 8.700 7.736 0.964 RESID 14 (V): N 122.040 122.040 119.757 2.283 RESID 14 (V): HA 3.880 3.880 3.749 0.131 RESID 14 (V): CA 66.510 66.510 65.561 0.949 RESID 14 (V): CB 31.820 31.820 31.338 0.482 RESID 14 (V): H 8.900 8.900 7.267 1.633 RESID 15 (F): N 120.410 120.410 119.981 0.429 RESID 15 (F): HA 3.580 3.580 3.783 -0.203 RESID 15 (F): CA 62.380 62.380 61.036 1.343 RESID 15 (F): CB 39.430 39.430 39.031 0.399 RESID 15 (F): H 7.490 7.490 7.391 0.099 RESID 16 (H): N 118.200 118.200 117.808 0.392 RESID 16 (H): HA 5.220 5.220 4.200 1.020 RESID 16 (H): CA 55.330 55.330 57.668 -2.338 RESID 16 (H): CB 30.180 30.180 29.781 0.399 RESID 16 (H): H 9.280 9.280 8.246 1.034 RESID 17 (A): N 121.060 121.060 123.110 -2.050 RESID 17 (A): HA 3.830 3.830 3.913 -0.083 RESID 17 (A): CA 54.430 54.430 54.176 0.254 RESID 17 (A): CB 17.530 17.530 18.218 -0.688 RESID 17 (A): H 8.180 8.180 7.530 0.650 RESID 18 (H): N 112.580 112.580 115.281 -2.701 RESID 18 (H): HA 4.380 4.380 4.633 -0.253 RESID 18 (H): CA 56.430 56.430 54.462 1.968 RESID 18 (H): CB 30.950 30.950 29.458 1.492 RESID 18 (H): H 7.410 7.410 7.707 -0.297 RESID 19 (S): HA 4.100 4.100 3.875 0.225 RESID 19 (S): CA 60.250 60.250 59.844 0.406 RESID 19 (S): CB 61.700 61.700 63.337 -1.637 RESID 20 (G): N 106.830 106.830 116.120 -9.290 RESID 20 (G): CA 45.150 45.150 45.129 0.021 RESID 20 (G): H 8.260 8.260 8.475 -0.215 RESID 21 (K): N 120.310 120.310 123.679 -3.369 RESID 21 (K): HA 3.970 3.970 4.386 -0.416 RESID 21 (K): CA 58.500 58.500 56.654 1.846 RESID 21 (K): CB 32.700 32.700 33.154 -0.454 RESID 21 (K): H 7.670 7.670 8.396 -0.726 RESID 22 (E): N 117.240 117.240 120.246 -3.006 RESID 22 (E): HA 4.430 4.430 4.229 0.201 RESID 22 (E): CA 55.320 55.320 58.143 -2.823 RESID 22 (E): CB 31.150 31.150 30.003 1.147 RESID 22 (E): H 7.870 7.870 8.669 -0.799 RESID 23 (G): N 107.910 107.910 106.471 1.439 RESID 23 (G): CA 45.860 45.860 44.854 1.006 RESID 23 (G): H 8.110 8.110 8.410 -0.300 RESID 24 (D): N 122.900 122.900 122.190 0.710 RESID 24 (D): HA 4.550 4.550 4.997 -0.447 RESID 24 (D): CA 53.490 53.490 53.445 0.045 RESID 24 (D): CB 42.360 42.360 41.245 1.115 RESID 24 (D): H 8.180 8.180 8.335 -0.155 RESID 25 (K): N 124.810 124.810 124.134 0.676 RESID 25 (K): HA 4.090 4.090 4.190 -0.100 RESID 25 (K): CA 57.380 57.380 58.844 -1.464 RESID 25 (K): CB 31.950 31.950 32.617 -0.667 RESID 25 (K): H 8.440 8.440 8.898 -0.458 RESID 26 (Y): N 117.200 117.200 115.530 1.670 RESID 26 (Y): HA 5.120 5.120 4.489 0.631 RESID 26 (Y): CA 57.350 57.350 59.228 -1.878 RESID 26 (Y): CB 37.670 37.670 38.083 -0.413 RESID 26 (Y): H 8.490 8.490 8.341 0.149 RESID 27 (K): N 118.320 118.320 117.365 0.955 RESID 27 (K): HA 5.480 5.480 5.068 0.412 RESID 27 (K): CA 53.760 53.760 54.098 -0.338 RESID 27 (K): CB 37.420 37.420 36.139 1.282 RESID 27 (K): H 7.870 7.870 7.807 0.063 RESID 28 (L): N 121.530 121.530 121.821 -0.291 RESID 28 (L): HA 4.720 4.720 4.766 -0.046 RESID 28 (L): CA 52.720 52.720 53.344 -0.625 RESID 28 (L): CB 46.380 46.380 46.153 0.227 RESID 28 (L): H 8.840 8.840 8.181 0.659 RESID 29 (S): N 120.620 120.620 116.626 3.994 RESID 29 (S): HA 5.040 5.040 4.644 0.396 RESID 29 (S): CA 57.850 57.850 58.286 -0.436 RESID 29 (S): CB 64.240 64.240 63.972 0.268 RESID 29 (S): H 8.940 8.940 8.537 0.403 RESID 30 (K): N 124.390 124.390 121.845 2.545 RESID 30 (K): HA 3.860 3.860 4.180 -0.320 RESID 30 (K): CA 61.460 61.460 59.648 1.812 RESID 30 (K): CB 31.820 31.820 32.552 -0.732 RESID 30 (K): H 8.810 8.810 8.698 0.112 RESID 31 (K): N 120.250 120.250 119.536 0.714 RESID 31 (K): HA 4.170 4.170 3.950 0.220 RESID 31 (K): CA 59.290 59.290 60.162 -0.872 RESID 31 (K): CB 32.470 32.470 31.812 0.658 RESID 31 (K): H 8.740 8.740 7.837 0.903 RESID 32 (E): N 121.570 121.570 119.503 2.067 RESID 32 (E): HA 4.080 4.080 4.112 -0.032 RESID 32 (E): CA 58.280 58.280 58.364 -0.084 RESID 32 (E): CB 29.240 29.240 28.925 0.315 RESID 32 (E): H 7.790 7.790 8.721 -0.931 RESID 33 (L): N 121.720 121.720 121.146 0.574 RESID 33 (L): HA 4.000 4.000 4.178 -0.178 RESID 33 (L): CA 57.190 57.190 57.575 -0.385 RESID 33 (L): CB 40.480 40.480 42.070 -1.590 RESID 33 (L): H 8.890 8.890 7.184 1.706 RESID 34 (K): N 120.420 120.420 119.453 0.967 RESID 34 (K): HA 3.620 3.620 3.847 -0.227 RESID 34 (K): CA 60.840 60.840 60.597 0.243 RESID 34 (K): CB 31.750 31.750 31.982 -0.232 RESID 34 (K): H 8.420 8.420 7.742 0.678 RESID 35 (E): N 117.260 117.260 119.173 -1.913 RESID 35 (E): HA 4.070 4.070 4.024 0.046 RESID 35 (E): CA 59.250 59.250 59.000 0.250 RESID 35 (E): CB 29.050 29.050 29.746 -0.696 RESID 35 (E): H 7.220 7.220 7.560 -0.340 RESID 36 (L): N 122.740 122.740 120.864 1.876 RESID 36 (L): HA 3.730 3.730 3.956 -0.226 RESID 36 (L): CA 59.220 59.220 58.335 0.885 RESID 36 (L): CB 42.200 42.200 41.474 0.726 RESID 36 (L): H 8.330 8.330 7.454 0.876 RESID 37 (L): N 120.360 120.360 115.178 5.182 RESID 37 (L): HA 3.680 3.680 4.373 -0.693 RESID 37 (L): CA 58.270 58.270 57.862 0.408 RESID 37 (L): CB 41.500 41.500 41.447 0.053 RESID 37 (L): H 8.790 8.790 7.838 0.952 RESID 38 (Q): N 113.560 113.560 116.912 -3.352 RESID 38 (Q): HA 3.720 3.720 4.030 -0.310 RESID 38 (Q): CA 58.680 58.680 58.834 -0.154 RESID 38 (Q): CB 28.760 28.760 28.961 -0.201 RESID 38 (Q): H 8.100 8.100 8.565 -0.465 RESID 39 (T): N 109.810 109.810 113.844 -4.034 RESID 39 (T): HA 4.280 4.280 4.351 -0.071 RESID 39 (T): CA 64.510 64.510 64.882 -0.372 RESID 39 (T): CB 69.740 69.740 68.888 0.852 RESID 39 (T): H 7.690 7.690 8.050 -0.360 RESID 40 (E): N 118.480 118.480 122.040 -3.560 RESID 40 (E): HA 4.730 4.730 4.299 0.431 RESID 40 (E): CA 56.690 56.690 59.072 -2.382 RESID 40 (E): CB 30.090 30.090 30.175 -0.085 RESID 40 (E): H 9.000 9.000 8.165 0.835 RESID 41 (L): N 120.000 120.000 120.225 -0.225 RESID 41 (L): HA 5.150 5.150 4.516 0.634 RESID 41 (L): CA 53.240 53.240 53.253 -0.013 RESID 41 (L): CB 42.250 42.250 41.860 0.390 RESID 41 (L): H 7.890 7.890 7.557 0.333 RESID 42 (S): N 112.560 112.560 116.085 -3.525 RESID 42 (S): HA 3.840 3.840 4.112 -0.272 RESID 42 (S): CA 61.610 61.610 60.559 1.051 RESID 42 (S): CB 62.780 62.780 62.830 -0.049 RESID 42 (S): H 6.890 6.890 7.819 -0.929 RESID 43 (G): N 114.540 114.540 109.339 5.201 RESID 43 (G): CA 46.660 46.660 47.086 -0.426 RESID 43 (G): H 9.310 9.310 8.016 1.294 RESID 44 (F): N 125.000 125.000 121.007 3.993 RESID 44 (F): HA 4.580 4.580 4.299 0.281 RESID 44 (F): CA 57.610 57.610 60.056 -2.446 RESID 44 (F): CB 36.460 36.460 38.267 -1.806 RESID 44 (F): H 8.400 8.400 6.851 1.549 RESID 45 (L): N 116.880 116.880 119.066 -2.186 RESID 45 (L): HA 3.510 3.510 3.996 -0.486 RESID 45 (L): CA 57.240 57.240 57.365 -0.125 RESID 45 (L): CB 41.520 41.520 41.664 -0.144 RESID 45 (L): H 8.550 8.550 8.112 0.438 RESID 46 (D): N 119.260 119.260 119.802 -0.542 RESID 46 (D): HA 4.720 4.720 4.502 0.218 RESID 46 (D): CA 55.130 55.130 56.334 -1.204 RESID 46 (D): CB 41.460 41.460 40.912 0.548 RESID 46 (D): H 7.460 7.460 7.608 -0.148 RESID 47 (A): N 124.850 124.850 123.025 1.825 RESID 47 (A): HA 4.540 4.540 4.320 0.220 RESID 47 (A): CA 50.690 50.690 51.561 -0.871 RESID 47 (A): CB 18.790 18.790 17.510 1.280 RESID 47 (A): H 7.620 7.620 7.604 0.016 RESID 48 (Q): N 116.830 116.830 118.055 -1.225 RESID 48 (Q): HA 3.800 3.800 4.245 -0.445 RESID 48 (Q): CA 57.150 57.150 56.339 0.811 RESID 48 (Q): CB 29.810 29.810 29.091 0.719 RESID 48 (Q): H 7.740 7.740 7.987 -0.247 RESID 49 (K): N 121.570 121.570 125.039 -3.469 RESID 49 (K): HA 4.120 4.120 4.523 -0.403 RESID 49 (K): CA 55.830 55.830 56.764 -0.934 RESID 49 (K): CB 31.050 31.050 34.456 -3.406 RESID 49 (K): H 7.790 7.790 8.478 -0.688 RESID 50 (D): N 118.910 118.910 123.582 -4.672 RESID 50 (D): HA 4.690 4.690 4.611 0.079 RESID 50 (D): CA 51.830 51.830 54.395 -2.564 RESID 50 (D): CB 39.950 39.950 39.571 0.379 RESID 50 (D): H 7.480 7.480 8.179 -0.699 RESID 51 (V): N 122.060 122.060 123.196 -1.136 RESID 51 (V): HA 3.900 3.900 3.618 0.282 RESID 51 (V): CA 64.730 64.730 65.668 -0.938 RESID 51 (V): CB 31.950 31.950 31.703 0.247 RESID 51 (V): H 7.820 7.820 8.789 -0.969 RESID 52 (D): N 120.090 120.090 120.495 -0.405 RESID 52 (D): HA 4.380 4.380 4.344 0.036 RESID 52 (D): CA 57.260 57.260 57.658 -0.398 RESID 52 (D): CB 40.580 40.580 39.993 0.587 RESID 52 (D): H 8.190 8.190 8.370 -0.180 RESID 53 (A): N 122.110 122.110 122.999 -0.889 RESID 53 (A): HA 4.040 4.040 4.268 -0.228 RESID 53 (A): CA 54.600 54.600 55.001 -0.401 RESID 53 (A): CB 18.680 18.680 18.822 -0.142 RESID 53 (A): H 7.620 7.620 8.846 -1.226 RESID 54 (V): N 118.070 118.070 119.382 -1.312 RESID 54 (V): HA 3.420 3.420 3.492 -0.072 RESID 54 (V): CA 66.340 66.340 66.889 -0.550 RESID 54 (V): CB 32.010 32.010 31.529 0.481 RESID 54 (V): H 7.380 7.380 7.724 -0.344 RESID 55 (D): N 119.590 119.590 118.750 0.840 RESID 55 (D): HA 4.310 4.310 4.525 -0.215 RESID 55 (D): CA 57.370 57.370 56.841 0.529 RESID 55 (D): CB 40.960 40.960 40.754 0.206 RESID 55 (D): H 8.500 8.500 8.324 0.176 RESID 56 (K): N 118.010 118.010 120.437 -2.427 RESID 56 (K): HA 3.940 3.940 4.093 -0.153 RESID 56 (K): CA 59.760 59.760 59.277 0.483 RESID 56 (K): CB 32.510 32.510 32.789 -0.279 RESID 56 (K): H 7.970 7.970 7.463 0.507 RESID 57 (V): N 119.390 119.390 120.156 -0.766 RESID 57 (V): HA 3.710 3.710 3.675 0.035 RESID 57 (V): CA 66.040 66.040 66.036 0.004 RESID 57 (V): CB 32.100 32.100 31.958 0.142 RESID 57 (V): H 7.310 7.310 8.566 -1.256 RESID 58 (M): N 116.040 116.040 116.970 -0.930 RESID 58 (M): HA 4.120 4.120 4.184 -0.064 RESID 58 (M): CA 57.430 57.430 57.767 -0.337 RESID 58 (M): CB 31.260 31.260 31.681 -0.421 RESID 58 (M): H 8.370 8.370 7.752 0.618 RESID 59 (K): N 118.900 118.900 119.031 -0.131 RESID 59 (K): HA 4.070 4.070 4.050 0.020 RESID 59 (K): CA 59.130 59.130 59.290 -0.160 RESID 59 (K): CB 32.390 32.390 32.285 0.105 RESID 59 (K): H 8.600 8.600 7.822 0.778 RESID 60 (E): N 119.880 119.880 119.874 0.006 RESID 60 (E): HA 4.040 4.040 4.295 -0.255 RESID 60 (E): CA 59.530 59.530 59.069 0.461 RESID 60 (E): CB 28.550 28.550 29.635 -1.085 RESID 60 (E): H 7.430 7.430 7.612 -0.182 RESID 61 (L): N 116.900 116.900 118.619 -1.719 RESID 61 (L): HA 3.940 3.940 4.167 -0.227 RESID 61 (L): CA 57.210 57.210 57.523 -0.313 RESID 61 (L): CB 40.530 40.530 42.023 -1.493 RESID 61 (L): H 7.600 7.600 7.434 0.166 RESID 62 (D): N 115.990 115.990 118.884 -2.894 RESID 62 (D): HA 4.470 4.470 4.312 0.158 RESID 62 (D): CA 56.120 56.120 56.956 -0.836 RESID 62 (D): CB 41.530 41.530 41.193 0.337 RESID 62 (D): H 7.590 7.590 7.851 -0.261 RESID 63 (E): N 118.920 118.920 117.896 1.024 RESID 63 (E): HA 4.110 4.110 4.106 0.004 RESID 63 (E): CA 58.030 58.030 58.817 -0.787 RESID 63 (E): CB 30.000 30.000 29.327 0.673 RESID 63 (E): H 8.120 8.120 7.870 0.250 RESID 64 (N): N 117.750 117.750 117.715 0.035 RESID 64 (N): HA 5.170 5.170 4.938 0.232 RESID 64 (N): CA 51.870 51.870 52.573 -0.703 RESID 64 (N): CB 38.610 38.610 38.461 0.149 RESID 64 (N): H 7.730 7.730 7.593 0.137 RESID 65 (G): N 107.100 107.100 109.345 -2.245 RESID 65 (G): CA 47.880 47.880 47.284 0.596 RESID 65 (G): H 7.750 7.750 8.031 -0.281 RESID 66 (D): N 115.630 115.630 119.982 -4.352 RESID 66 (D): HA 4.830 4.830 4.835 -0.005 RESID 66 (D): CA 54.050 54.050 53.141 0.909 RESID 66 (D): CB 40.560 40.560 40.431 0.129 RESID 66 (D): H 8.320 8.320 7.920 0.400 RESID 67 (G): N 109.240 109.240 108.412 0.828 RESID 67 (G): CA 44.790 44.790 44.842 -0.052 RESID 67 (G): H 8.260 8.260 8.241 0.019 RESID 68 (E): N 117.540 117.540 117.935 -0.395 RESID 68 (E): HA 5.250 5.250 5.293 -0.043 RESID 68 (E): CA 54.970 54.970 55.393 -0.423 RESID 68 (E): CB 33.890 33.890 34.146 -0.256 RESID 68 (E): H 8.500 8.500 8.299 0.201 RESID 69 (V): N 115.550 115.550 118.281 -2.731 RESID 69 (V): HA 4.960 4.960 4.614 0.346 RESID 69 (V): CA 59.070 59.070 59.807 -0.737 RESID 69 (V): CB 35.010 35.010 35.670 -0.660 RESID 69 (V): H 9.190 9.190 8.990 0.200 RESID 70 (D): N 121.130 121.130 120.038 1.092 RESID 70 (D): HA 5.560 5.560 5.027 0.533 RESID 70 (D): CA 51.000 51.000 52.739 -1.740 RESID 70 (D): CB 42.670 42.670 41.925 0.744 RESID 70 (D): H 8.320 8.320 8.146 0.174 RESID 71 (F): N 119.290 119.290 119.833 -0.543 RESID 71 (F): HA 3.470 3.470 3.595 -0.125 RESID 71 (F): CA 61.460 61.460 61.690 -0.230 RESID 71 (F): CB 40.230 40.230 39.851 0.379 RESID 71 (F): H 9.480 9.480 8.619 0.861 RESID 72 (Q): N 116.810 116.810 118.669 -1.859 RESID 72 (Q): HA 3.410 3.410 3.764 -0.354 RESID 72 (Q): CA 60.650 60.650 59.331 1.319 RESID 72 (Q): CB 28.730 28.730 28.067 0.663 RESID 72 (Q): H 8.140 8.140 8.775 -0.635 RESID 73 (E): N 119.590 119.590 118.629 0.961 RESID 73 (E): HA 3.960 3.960 3.998 -0.038 RESID 73 (E): CA 59.130 59.130 58.489 0.641 RESID 73 (E): CB 30.190 30.190 29.858 0.332 RESID 73 (E): H 8.260 8.260 8.071 0.189 RESID 74 (Y): N 122.520 122.520 121.721 0.799 RESID 74 (Y): HA 4.330 4.330 4.032 0.298 RESID 74 (Y): CA 60.120 60.120 61.259 -1.139 RESID 74 (Y): CB 36.710 36.710 38.165 -1.455 RESID 74 (Y): H 8.240 8.240 7.611 0.629 RESID 75 (V): N 120.300 120.300 117.070 3.230 RESID 75 (V): HA 2.650 2.650 3.215 -0.565 RESID 75 (V): CA 66.880 66.880 66.051 0.829 RESID 75 (V): CB 30.430 30.430 30.937 -0.507 RESID 75 (V): H 7.980 7.980 7.764 0.216 RESID 76 (V): N 119.180 119.180 119.909 -0.729 RESID 76 (V): HA 3.330 3.330 3.514 -0.184 RESID 76 (V): CA 66.650 66.650 66.108 0.542 RESID 76 (V): CB 31.590 31.590 31.120 0.470 RESID 76 (V): H 7.560 7.560 7.575 -0.015 RESID 77 (L): N 121.440 121.440 120.460 0.980 RESID 77 (L): HA 4.140 4.140 3.890 0.250 RESID 77 (L): CA 58.180 58.180 58.244 -0.064 RESID 77 (L): CB 41.950 41.950 41.542 0.408 RESID 77 (L): H 7.740 7.740 7.884 -0.144 RESID 78 (V): N 119.220 119.220 114.673 4.547 RESID 78 (V): HA 3.440 3.440 3.511 -0.071 RESID 78 (V): CA 67.130 67.130 65.670 1.460 RESID 78 (V): CB 31.310 31.310 30.544 0.766 RESID 78 (V): H 8.320 8.320 7.239 1.081 RESID 79 (A): N 124.780 124.780 121.361 3.419 RESID 79 (A): HA 4.010 4.010 3.978 0.032 RESID 79 (A): CA 55.860 55.860 53.595 2.265 RESID 79 (A): CB 17.960 17.960 18.443 -0.483 RESID 79 (A): H 9.000 9.000 7.489 1.511 RESID 80 (A): N 121.760 121.760 121.474 0.286 RESID 80 (A): HA 3.920 3.920 3.900 0.020 RESID 80 (A): CA 55.170 55.170 54.617 0.553 RESID 80 (A): CB 17.480 17.480 18.224 -0.745 RESID 80 (A): H 8.240 8.240 8.162 0.078 RESID 81 (L): N 118.310 118.310 116.843 1.467 RESID 81 (L): HA 3.650 3.650 4.145 -0.495 RESID 81 (L): CA 57.310 57.310 57.386 -0.076 RESID 81 (L): CB 40.650 40.650 42.185 -1.535 RESID 81 (L): H 7.920 7.920 7.574 0.346 RESID 82 (T): N 116.240 116.240 115.810 0.430 RESID 82 (T): HA 3.710 3.710 3.921 -0.211 RESID 82 (T): CA 68.770 68.770 66.577 2.193 RESID 82 (T): CB 67.420 67.420 68.581 -1.161 RESID 82 (T): H 8.120 8.120 7.447 0.673 RESID 83 (V): N 120.000 120.000 112.609 7.391 RESID 83 (V): HA 3.030 3.030 3.732 -0.702 RESID 83 (V): CA 64.950 64.950 61.726 3.224 RESID 83 (V): CB 30.850 30.850 31.333 -0.483 RESID 83 (V): H 7.780 7.780 7.292 0.488 RESID 87 (N): N 124.810 124.810 117.496 7.314 RESID 87 (N): HA 4.230 4.230 4.228 0.002 RESID 87 (N): CA 56.030 56.030 54.270 1.760 RESID 87 (N): CB 38.270 38.270 38.260 0.010 RESID 87 (N): H 9.130 9.130 7.649 1.481 RESID 88 (F): N 120.680 120.680 114.520 6.160 RESID 88 (F): HA 4.090 4.090 4.014 0.076 RESID 88 (F): CA 60.830 60.830 59.650 1.180 RESID 88 (F): CB 39.310 39.310 38.729 0.581 RESID 88 (F): H 8.650 8.650 7.431 1.219 RESID 89 (F): N 112.580 112.580 113.835 -1.255 RESID 89 (F): HA 3.800 3.800 4.769 -0.969 RESID 89 (F): CA 58.910 58.910 56.877 2.033 RESID 89 (F): CB 38.880 38.880 40.612 -1.732 RESID 89 (F): H 7.410 7.410 7.216 0.194 RESID 90 (W): N 118.690 118.690 122.298 -3.608 RESID 90 (W): HA 4.590 4.590 4.664 -0.074 RESID 90 (W): CA 56.300 56.300 56.569 -0.269 RESID 90 (W): CB 31.180 31.180 27.613 3.567 RESID 90 (W): H 7.370 7.370 8.207 -0.837 RESID 91 (E): N 121.380 121.380 119.752 1.628 RESID 91 (E): HA 4.340 4.340 4.406 -0.066 RESID 91 (E): CA 56.470 56.470 56.609 -0.139 RESID 91 (E): CB 30.430 30.430 30.868 -0.438 RESID 91 (E): H 7.820 7.820 8.249 -0.429 RESID 92 (N): N 120.640 120.640 124.812 -4.172 RESID 92 (N): HA 4.800 4.800 4.679 0.121 RESID 92 (N): CA 53.540 53.540 54.168 -0.628 RESID 92 (N): CB 38.980 38.980 38.318 0.662 RESID 92 (N): H 8.560 8.560 8.724 -0.164 N HA C CA CB H RESID 3 (E): -1.079 -0.001 ----- 1.379 -0.478 0.286 RESID 4 (L): 3.861 -0.043 ----- -0.434 0.934 1.294 RESID 5 (E): -1.006 -0.760 ----- 0.379 -0.473 0.061 RESID 6 (T): -0.644 -0.035 ----- 0.108 0.157 0.740 RESID 7 (A): 0.914 0.280 ----- 0.322 -0.205 0.064 RESID 8 (M): -0.655 0.684 ----- -1.153 -2.698 0.486 RESID 9 (E): 2.300 0.138 ----- 0.128 -0.609 0.771 RESID 10 (T): 5.659 -0.041 ----- 1.114 -0.804 0.729 RESID 11 (L): -0.506 -0.328 ----- 2.393 0.779 0.936 RESID 12 (I): 2.303 -0.136 ----- 0.414 1.206 0.892 RESID 13 (N): 2.964 -0.054 ----- 0.455 -0.090 0.964 RESID 14 (V): 2.283 0.131 ----- 0.949 0.482 1.633 RESID 15 (F): 0.429 -0.203 ----- 1.343 0.399 0.099 RESID 16 (H): 0.392 1.020 ----- -2.338 0.399 1.034 RESID 17 (A): -2.050 -0.083 ----- 0.254 -0.688 0.650 RESID 18 (H): -2.701 -0.253 ----- 1.968 1.492 -0.297 RESID 19 (S): ----- 0.225 ----- 0.406 -1.637 ----- RESID 20 (G): -9.290 ----- ----- 0.021 ----- -0.215 RESID 21 (K): -3.369 -0.416 ----- 1.846 -0.454 -0.726 RESID 22 (E): -3.006 0.201 ----- -2.823 1.147 -0.799 RESID 23 (G): 1.439 ----- ----- 1.006 ----- -0.300 RESID 24 (D): 0.710 -0.447 ----- 0.045 1.115 -0.155 RESID 25 (K): 0.676 -0.100 ----- -1.464 -0.667 -0.458 RESID 26 (Y): 1.670 0.631 ----- -1.878 -0.413 0.149 RESID 27 (K): 0.955 0.412 ----- -0.338 1.282 0.063 RESID 28 (L): -0.291 -0.046 ----- -0.625 0.227 0.659 RESID 29 (S): 3.994 0.396 ----- -0.436 0.268 0.403 RESID 30 (K): 2.545 -0.320 ----- 1.812 -0.732 0.112 RESID 31 (K): 0.714 0.220 ----- -0.872 0.658 0.903 RESID 32 (E): 2.067 -0.032 ----- -0.084 0.315 -0.931 RESID 33 (L): 0.574 -0.178 ----- -0.385 -1.590 1.706 RESID 34 (K): 0.967 -0.227 ----- 0.243 -0.232 0.678 RESID 35 (E): -1.913 0.046 ----- 0.250 -0.696 -0.340 RESID 36 (L): 1.876 -0.226 ----- 0.885 0.726 0.876 RESID 37 (L): 5.182 -0.693 ----- 0.408 0.053 0.952 RESID 38 (Q): -3.352 -0.310 ----- -0.154 -0.201 -0.465 RESID 39 (T): -4.034 -0.071 ----- -0.372 0.852 -0.360 RESID 40 (E): -3.560 0.431 ----- -2.382 -0.085 0.835 RESID 41 (L): -0.225 0.634 ----- -0.013 0.390 0.333 RESID 42 (S): -3.525 -0.272 ----- 1.051 -0.049 -0.929 RESID 43 (G): 5.201 ----- ----- -0.426 ----- 1.294 RESID 44 (F): 3.993 0.281 ----- -2.446 -1.806 1.549 RESID 45 (L): -2.186 -0.486 ----- -0.125 -0.144 0.438 RESID 46 (D): -0.542 0.218 ----- -1.204 0.548 -0.148 RESID 47 (A): 1.825 0.220 ----- -0.871 1.280 0.016 RESID 48 (Q): -1.225 -0.445 ----- 0.811 0.719 -0.247 RESID 49 (K): -3.469 -0.403 ----- -0.934 -3.406 -0.688 RESID 50 (D): -4.672 0.079 ----- -2.564 0.379 -0.699 RESID 51 (V): -1.136 0.282 ----- -0.938 0.247 -0.969 RESID 52 (D): -0.405 0.036 ----- -0.398 0.587 -0.180 RESID 53 (A): -0.889 -0.228 ----- -0.401 -0.142 -1.226 RESID 54 (V): -1.312 -0.072 ----- -0.550 0.481 -0.344 RESID 55 (D): 0.840 -0.215 ----- 0.529 0.206 0.176 RESID 56 (K): -2.427 -0.153 ----- 0.483 -0.279 0.507 RESID 57 (V): -0.766 0.035 ----- 0.004 0.142 -1.256 RESID 58 (M): -0.930 -0.064 ----- -0.337 -0.421 0.618 RESID 59 (K): -0.131 0.020 ----- -0.160 0.105 0.778 RESID 60 (E): 0.006 -0.255 ----- 0.461 -1.085 -0.182 RESID 61 (L): -1.719 -0.227 ----- -0.313 -1.493 0.166 RESID 62 (D): -2.894 0.158 ----- -0.836 0.337 -0.261 RESID 63 (E): 1.024 0.004 ----- -0.787 0.673 0.250 RESID 64 (N): 0.035 0.232 ----- -0.703 0.149 0.137 RESID 65 (G): -2.245 ----- ----- 0.596 ----- -0.281 RESID 66 (D): -4.352 -0.005 ----- 0.909 0.129 0.400 RESID 67 (G): 0.828 ----- ----- -0.052 ----- 0.019 RESID 68 (E): -0.395 -0.043 ----- -0.423 -0.256 0.201 RESID 69 (V): -2.731 0.346 ----- -0.737 -0.660 0.200 RESID 70 (D): 1.092 0.533 ----- -1.740 0.744 0.174 RESID 71 (F): -0.543 -0.125 ----- -0.230 0.379 0.861 RESID 72 (Q): -1.859 -0.354 ----- 1.319 0.663 -0.635 RESID 73 (E): 0.961 -0.038 ----- 0.641 0.332 0.189 RESID 74 (Y): 0.799 0.298 ----- -1.139 -1.455 0.629 RESID 75 (V): 3.230 -0.565 ----- 0.829 -0.507 0.216 RESID 76 (V): -0.729 -0.184 ----- 0.542 0.470 -0.015 RESID 77 (L): 0.980 0.250 ----- -0.064 0.408 -0.144 RESID 78 (V): 4.547 -0.071 ----- 1.460 0.766 1.081 RESID 79 (A): 3.419 0.032 ----- 2.265 -0.483 1.511 RESID 80 (A): 0.286 0.020 ----- 0.553 -0.745 0.078 RESID 81 (L): 1.467 -0.495 ----- -0.076 -1.535 0.346 RESID 82 (T): 0.430 -0.211 ----- 2.193 -1.161 0.673 RESID 83 (V): 7.391 -0.702 ----- 3.224 -0.483 0.488 RESID 87 (N): 7.314 0.002 ----- 1.760 0.010 1.481 RESID 88 (F): 6.160 0.076 ----- 1.180 0.581 1.219 RESID 89 (F): -1.255 -0.969 ----- 2.033 -1.732 0.194 RESID 90 (W): -3.608 -0.074 ----- -0.269 3.567 -0.837 RESID 91 (E): 1.628 -0.066 ----- -0.139 -0.438 -0.429 RESID 92 (N): -4.172 0.121 ----- -0.628 0.662 -0.164 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 87 Average Difference: -0.133 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 93 Average Difference: 0.009 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 88 Average Difference: -0.064 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 83 Average Difference: 0.042 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 87 Average Difference: -0.235 +/- 0.677 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 115.587 3.133 RESID 2 (S): HA 4.690 4.690 4.556 0.134 RESID 2 (S): CA 57.270 57.270 56.936 0.334 RESID 2 (S): CB 65.140 65.140 64.574 0.566 RESID 2 (S): H 9.270 9.270 8.132 1.138 RESID 3 (E): N 122.920 122.920 121.415 1.505 RESID 3 (E): HA 4.120 4.120 4.111 0.009 RESID 3 (E): CA 60.490 60.490 59.376 1.114 RESID 3 (E): CB 28.970 28.970 29.261 -0.291 RESID 3 (E): H 9.260 9.260 8.889 0.371 RESID 4 (L): N 121.140 121.140 115.215 5.925 RESID 4 (L): HA 4.040 4.040 4.139 -0.099 RESID 4 (L): CA 58.060 58.060 57.704 0.356 RESID 4 (L): CB 42.190 42.190 41.160 1.030 RESID 4 (L): H 8.920 8.920 7.934 0.986 RESID 5 (E): N 118.710 118.710 119.719 -1.009 RESID 5 (E): HA 3.280 3.280 4.039 -0.759 RESID 5 (E): CA 59.670 59.670 59.284 0.386 RESID 5 (E): CB 29.150 29.150 29.357 -0.207 RESID 5 (E): H 7.880 7.880 7.740 0.140 RESID 6 (T): N 116.050 116.050 115.629 0.421 RESID 6 (T): HA 4.020 4.020 4.043 -0.023 RESID 6 (T): CA 66.580 66.580 66.257 0.323 RESID 6 (T): CB 68.620 68.620 68.511 0.109 RESID 6 (T): H 8.440 8.440 7.558 0.882 RESID 7 (A): N 125.840 125.840 125.132 0.708 RESID 7 (A): HA 4.280 4.280 4.042 0.238 RESID 7 (A): CA 55.600 55.600 55.052 0.548 RESID 7 (A): CB 18.070 18.070 18.236 -0.166 RESID 7 (A): H 8.320 8.320 7.632 0.688 RESID 8 (M): N 115.330 115.330 117.859 -2.529 RESID 8 (M): HA 4.860 4.860 4.135 0.725 RESID 8 (M): CA 56.510 56.510 57.438 -0.928 RESID 8 (M): CB 28.930 28.930 30.724 -1.794 RESID 8 (M): H 8.150 8.150 7.707 0.443 RESID 9 (E): N 120.410 120.410 118.763 1.647 RESID 9 (E): HA 4.160 4.160 3.982 0.178 RESID 9 (E): CA 59.950 59.950 59.714 0.236 RESID 9 (E): CB 28.820 28.820 29.682 -0.862 RESID 9 (E): H 8.760 8.760 7.778 0.982 RESID 10 (T): N 118.820 118.820 112.685 6.135 RESID 10 (T): HA 4.130 4.130 4.390 -0.260 RESID 10 (T): CA 67.180 67.180 65.693 1.487 RESID 10 (T): CB 67.770 67.770 69.219 -1.449 RESID 10 (T): H 8.510 8.510 8.239 0.271 RESID 11 (L): N 121.840 121.840 123.140 -1.300 RESID 11 (L): HA 4.080 4.080 4.310 -0.230 RESID 11 (L): CA 60.250 60.250 58.245 2.005 RESID 11 (L): CB 41.900 41.900 41.059 0.841 RESID 11 (L): H 8.380 8.380 7.607 0.773 RESID 12 (I): N 121.310 121.310 118.470 2.840 RESID 12 (I): HA 3.540 3.540 3.593 -0.053 RESID 12 (I): CA 66.120 66.120 65.515 0.605 RESID 12 (I): CB 38.340 38.340 37.145 1.194 RESID 12 (I): H 8.520 8.520 8.060 0.460 RESID 13 (N): N 120.570 120.570 117.959 2.611 RESID 13 (N): HA 4.370 4.370 4.416 -0.046 RESID 13 (N): CA 56.540 56.540 56.005 0.534 RESID 13 (N): CB 37.910 37.910 38.361 -0.451 RESID 13 (N): H 8.700 8.700 7.677 1.023 RESID 14 (V): N 122.040 122.040 119.523 2.517 RESID 14 (V): HA 3.880 3.880 3.640 0.240 RESID 14 (V): CA 66.510 66.510 65.521 0.989 RESID 14 (V): CB 31.820 31.820 31.754 0.066 RESID 14 (V): H 8.900 8.900 7.608 1.292 RESID 15 (F): N 120.410 120.410 120.731 -0.321 RESID 15 (F): HA 3.580 3.580 3.996 -0.416 RESID 15 (F): CA 62.380 62.380 60.986 1.394 RESID 15 (F): CB 39.430 39.430 39.295 0.135 RESID 15 (F): H 7.490 7.490 7.661 -0.171 RESID 16 (H): N 118.200 118.200 118.024 0.176 RESID 16 (H): HA 5.220 5.220 4.224 0.996 RESID 16 (H): CA 55.330 55.330 56.976 -1.646 RESID 16 (H): CB 30.180 30.180 29.811 0.369 RESID 16 (H): H 9.280 9.280 7.794 1.486 RESID 17 (A): N 121.060 121.060 122.046 -0.986 RESID 17 (A): HA 3.830 3.830 4.040 -0.210 RESID 17 (A): CA 54.430 54.430 53.785 0.645 RESID 17 (A): CB 17.530 17.530 18.583 -1.053 RESID 17 (A): H 8.180 8.180 7.444 0.736 RESID 18 (H): N 112.580 112.580 113.392 -0.812 RESID 18 (H): HA 4.380 4.380 4.590 -0.210 RESID 18 (H): CA 56.430 56.430 52.699 3.731 RESID 18 (H): CB 30.950 30.950 29.095 1.855 RESID 18 (H): H 7.410 7.410 6.860 0.550 RESID 19 (S): HA 4.100 4.100 4.201 -0.101 RESID 19 (S): CA 60.250 60.250 59.449 0.801 RESID 19 (S): CB 61.700 61.700 63.297 -1.597 RESID 20 (G): N 106.830 106.830 113.942 -7.112 RESID 20 (G): CA 45.150 45.150 45.453 -0.303 RESID 20 (G): H 8.260 8.260 8.340 -0.080 RESID 21 (K): N 120.310 120.310 121.844 -1.534 RESID 21 (K): HA 3.970 3.970 4.085 -0.115 RESID 21 (K): CA 58.500 58.500 56.673 1.827 RESID 21 (K): CB 32.700 32.700 32.413 0.287 RESID 21 (K): H 7.670 7.670 8.267 -0.597 RESID 22 (E): N 117.240 117.240 124.166 -6.926 RESID 22 (E): HA 4.430 4.430 4.153 0.277 RESID 22 (E): CA 55.320 55.320 57.424 -2.104 RESID 22 (E): CB 31.150 31.150 29.995 1.155 RESID 22 (E): H 7.870 7.870 8.637 -0.767 RESID 23 (G): N 107.910 107.910 109.128 -1.218 RESID 23 (G): CA 45.860 45.860 46.011 -0.151 RESID 23 (G): H 8.110 8.110 8.024 0.086 RESID 24 (D): N 122.900 122.900 121.276 1.624 RESID 24 (D): HA 4.550 4.550 4.849 -0.299 RESID 24 (D): CA 53.490 53.490 53.613 -0.123 RESID 24 (D): CB 42.360 42.360 42.381 -0.021 RESID 24 (D): H 8.180 8.180 8.298 -0.118 RESID 25 (K): N 124.810 124.810 124.074 0.736 RESID 25 (K): HA 4.090 4.090 4.160 -0.070 RESID 25 (K): CA 57.380 57.380 58.907 -1.527 RESID 25 (K): CB 31.950 31.950 32.970 -1.020 RESID 25 (K): H 8.440 8.440 8.801 -0.361 RESID 26 (Y): N 117.200 117.200 115.346 1.854 RESID 26 (Y): HA 5.120 5.120 4.569 0.551 RESID 26 (Y): CA 57.350 57.350 59.356 -2.006 RESID 26 (Y): CB 37.670 37.670 38.867 -1.196 RESID 26 (Y): H 8.490 8.490 8.626 -0.136 RESID 27 (K): N 118.320 118.320 117.649 0.671 RESID 27 (K): HA 5.480 5.480 4.987 0.493 RESID 27 (K): CA 53.760 53.760 54.073 -0.313 RESID 27 (K): CB 37.420 37.420 34.714 2.707 RESID 27 (K): H 7.870 7.870 7.534 0.336 RESID 28 (L): N 121.530 121.530 120.709 0.821 RESID 28 (L): HA 4.720 4.720 4.798 -0.078 RESID 28 (L): CA 52.720 52.720 53.154 -0.433 RESID 28 (L): CB 46.380 46.380 46.551 -0.171 RESID 28 (L): H 8.840 8.840 8.047 0.793 RESID 29 (S): N 120.620 120.620 115.691 4.929 RESID 29 (S): HA 5.040 5.040 4.599 0.441 RESID 29 (S): CA 57.850 57.850 58.149 -0.299 RESID 29 (S): CB 64.240 64.240 63.766 0.474 RESID 29 (S): H 8.940 8.940 8.342 0.598 RESID 30 (K): N 124.390 124.390 122.369 2.021 RESID 30 (K): HA 3.860 3.860 4.059 -0.199 RESID 30 (K): CA 61.460 61.460 59.990 1.470 RESID 30 (K): CB 31.820 31.820 32.644 -0.824 RESID 30 (K): H 8.810 8.810 8.820 -0.010 RESID 31 (K): N 120.250 120.250 119.489 0.761 RESID 31 (K): HA 4.170 4.170 3.947 0.223 RESID 31 (K): CA 59.290 59.290 59.598 -0.308 RESID 31 (K): CB 32.470 32.470 31.774 0.696 RESID 31 (K): H 8.740 8.740 7.548 1.192 RESID 32 (E): N 121.570 121.570 119.308 2.262 RESID 32 (E): HA 4.080 4.080 4.095 -0.015 RESID 32 (E): CA 58.280 58.280 58.526 -0.246 RESID 32 (E): CB 29.240 29.240 28.929 0.311 RESID 32 (E): H 7.790 7.790 8.652 -0.862 RESID 33 (L): N 121.720 121.720 121.011 0.709 RESID 33 (L): HA 4.000 4.000 3.948 0.052 RESID 33 (L): CA 57.190 57.190 57.266 -0.076 RESID 33 (L): CB 40.480 40.480 41.793 -1.313 RESID 33 (L): H 8.890 8.890 7.295 1.595 RESID 34 (K): N 120.420 120.420 119.635 0.785 RESID 34 (K): HA 3.620 3.620 3.785 -0.165 RESID 34 (K): CA 60.840 60.840 60.611 0.229 RESID 34 (K): CB 31.750 31.750 31.989 -0.239 RESID 34 (K): H 8.420 8.420 8.242 0.178 RESID 35 (E): N 117.260 117.260 118.260 -1.000 RESID 35 (E): HA 4.070 4.070 4.040 0.030 RESID 35 (E): CA 59.250 59.250 58.954 0.296 RESID 35 (E): CB 29.050 29.050 29.753 -0.703 RESID 35 (E): H 7.220 7.220 7.572 -0.352 RESID 36 (L): N 122.740 122.740 120.660 2.080 RESID 36 (L): HA 3.730 3.730 4.083 -0.353 RESID 36 (L): CA 59.220 59.220 58.152 1.068 RESID 36 (L): CB 42.200 42.200 41.315 0.885 RESID 36 (L): H 8.330 8.330 7.198 1.132 RESID 37 (L): N 120.360 120.360 115.122 5.238 RESID 37 (L): HA 3.680 3.680 4.194 -0.514 RESID 37 (L): CA 58.270 58.270 57.953 0.317 RESID 37 (L): CB 41.500 41.500 41.223 0.277 RESID 37 (L): H 8.790 8.790 7.852 0.938 RESID 38 (Q): N 113.560 113.560 117.350 -3.790 RESID 38 (Q): HA 3.720 3.720 4.050 -0.330 RESID 38 (Q): CA 58.680 58.680 58.752 -0.072 RESID 38 (Q): CB 28.760 28.760 28.503 0.257 RESID 38 (Q): H 8.100 8.100 8.132 -0.032 RESID 39 (T): N 109.810 109.810 116.483 -6.673 RESID 39 (T): HA 4.280 4.280 4.126 0.154 RESID 39 (T): CA 64.510 64.510 66.280 -1.770 RESID 39 (T): CB 69.740 69.740 68.818 0.922 RESID 39 (T): H 7.690 7.690 7.781 -0.091 RESID 40 (E): N 118.480 118.480 121.569 -3.089 RESID 40 (E): HA 4.730 4.730 4.203 0.527 RESID 40 (E): CA 56.690 56.690 58.829 -2.139 RESID 40 (E): CB 30.090 30.090 29.907 0.183 RESID 40 (E): H 9.000 9.000 7.821 1.179 RESID 41 (L): N 120.000 120.000 119.843 0.157 RESID 41 (L): HA 5.150 5.150 4.620 0.530 RESID 41 (L): CA 53.240 53.240 54.178 -0.938 RESID 41 (L): CB 42.250 42.250 41.513 0.737 RESID 41 (L): H 7.890 7.890 7.826 0.064 RESID 42 (S): N 112.560 112.560 116.740 -4.180 RESID 42 (S): HA 3.840 3.840 4.333 -0.493 RESID 42 (S): CA 61.610 61.610 61.796 -0.186 RESID 42 (S): CB 62.780 62.780 62.900 -0.120 RESID 42 (S): H 6.890 6.890 7.682 -0.792 RESID 43 (G): N 114.540 114.540 108.739 5.801 RESID 43 (G): CA 46.660 46.660 47.297 -0.637 RESID 43 (G): H 9.310 9.310 8.056 1.254 RESID 44 (F): N 125.000 125.000 119.356 5.644 RESID 44 (F): HA 4.580 4.580 4.475 0.105 RESID 44 (F): CA 57.610 57.610 59.784 -2.174 RESID 44 (F): CB 36.460 36.460 38.929 -2.469 RESID 44 (F): H 8.400 8.400 7.610 0.790 RESID 45 (L): N 116.880 116.880 120.662 -3.782 RESID 45 (L): HA 3.510 3.510 4.038 -0.528 RESID 45 (L): CA 57.240 57.240 57.418 -0.178 RESID 45 (L): CB 41.520 41.520 41.725 -0.205 RESID 45 (L): H 8.550 8.550 7.570 0.980 RESID 46 (D): N 119.260 119.260 120.553 -1.293 RESID 46 (D): HA 4.720 4.720 4.422 0.298 RESID 46 (D): CA 55.130 55.130 56.947 -1.817 RESID 46 (D): CB 41.460 41.460 40.289 1.171 RESID 46 (D): H 7.460 7.460 8.137 -0.677 RESID 47 (A): N 124.850 124.850 122.444 2.406 RESID 47 (A): HA 4.540 4.540 4.273 0.267 RESID 47 (A): CA 50.690 50.690 51.487 -0.797 RESID 47 (A): CB 18.790 18.790 17.223 1.567 RESID 47 (A): H 7.620 7.620 7.529 0.091 RESID 48 (Q): N 116.830 116.830 118.128 -1.298 RESID 48 (Q): HA 3.800 3.800 4.230 -0.430 RESID 48 (Q): CA 57.150 57.150 56.518 0.632 RESID 48 (Q): CB 29.810 29.810 28.994 0.817 RESID 48 (Q): H 7.740 7.740 7.915 -0.175 RESID 49 (K): N 121.570 121.570 124.167 -2.597 RESID 49 (K): HA 4.120 4.120 4.516 -0.396 RESID 49 (K): CA 55.830 55.830 56.825 -0.995 RESID 49 (K): CB 31.050 31.050 34.413 -3.363 RESID 49 (K): H 7.790 7.790 8.338 -0.548 RESID 50 (D): N 118.910 118.910 123.368 -4.458 RESID 50 (D): HA 4.690 4.690 4.745 -0.055 RESID 50 (D): CA 51.830 51.830 53.232 -1.402 RESID 50 (D): CB 39.950 39.950 39.258 0.692 RESID 50 (D): H 7.480 7.480 8.081 -0.601 RESID 51 (V): N 122.060 122.060 122.243 -0.183 RESID 51 (V): HA 3.900 3.900 3.564 0.336 RESID 51 (V): CA 64.730 64.730 65.912 -1.181 RESID 51 (V): CB 31.950 31.950 31.568 0.382 RESID 51 (V): H 7.820 7.820 8.694 -0.874 RESID 52 (D): N 120.090 120.090 120.273 -0.183 RESID 52 (D): HA 4.380 4.380 4.293 0.087 RESID 52 (D): CA 57.260 57.260 57.336 -0.076 RESID 52 (D): CB 40.580 40.580 40.060 0.520 RESID 52 (D): H 8.190 8.190 8.280 -0.090 RESID 53 (A): N 122.110 122.110 122.031 0.079 RESID 53 (A): HA 4.040 4.040 4.236 -0.196 RESID 53 (A): CA 54.600 54.600 54.984 -0.384 RESID 53 (A): CB 18.680 18.680 18.695 -0.015 RESID 53 (A): H 7.620 7.620 8.465 -0.845 RESID 54 (V): N 118.070 118.070 119.613 -1.543 RESID 54 (V): HA 3.420 3.420 3.538 -0.118 RESID 54 (V): CA 66.340 66.340 66.840 -0.500 RESID 54 (V): CB 32.010 32.010 31.389 0.621 RESID 54 (V): H 7.380 7.380 7.715 -0.335 RESID 55 (D): N 119.590 119.590 118.336 1.254 RESID 55 (D): HA 4.310 4.310 4.473 -0.163 RESID 55 (D): CA 57.370 57.370 56.976 0.394 RESID 55 (D): CB 40.960 40.960 40.865 0.095 RESID 55 (D): H 8.500 8.500 8.359 0.141 RESID 56 (K): N 118.010 118.010 120.315 -2.305 RESID 56 (K): HA 3.940 3.940 4.025 -0.085 RESID 56 (K): CA 59.760 59.760 59.436 0.324 RESID 56 (K): CB 32.510 32.510 32.579 -0.069 RESID 56 (K): H 7.970 7.970 7.483 0.487 RESID 57 (V): N 119.390 119.390 120.215 -0.825 RESID 57 (V): HA 3.710 3.710 3.679 0.031 RESID 57 (V): CA 66.040 66.040 65.692 0.348 RESID 57 (V): CB 32.100 32.100 31.607 0.493 RESID 57 (V): H 7.310 7.310 8.435 -1.125 RESID 58 (M): N 116.040 116.040 117.220 -1.180 RESID 58 (M): HA 4.120 4.120 4.072 0.048 RESID 58 (M): CA 57.430 57.430 58.419 -0.989 RESID 58 (M): CB 31.260 31.260 31.585 -0.325 RESID 58 (M): H 8.370 8.370 7.727 0.643 RESID 59 (K): N 118.900 118.900 119.139 -0.239 RESID 59 (K): HA 4.070 4.070 4.030 0.040 RESID 59 (K): CA 59.130 59.130 59.302 -0.172 RESID 59 (K): CB 32.390 32.390 32.306 0.084 RESID 59 (K): H 8.600 8.600 8.208 0.392 RESID 60 (E): N 119.880 119.880 120.036 -0.156 RESID 60 (E): HA 4.040 4.040 4.008 0.032 RESID 60 (E): CA 59.530 59.530 59.395 0.135 RESID 60 (E): CB 28.550 28.550 29.576 -1.026 RESID 60 (E): H 7.430 7.430 7.653 -0.223 RESID 61 (L): N 116.900 116.900 116.916 -0.016 RESID 61 (L): HA 3.940 3.940 4.088 -0.148 RESID 61 (L): CA 57.210 57.210 57.366 -0.156 RESID 61 (L): CB 40.530 40.530 41.593 -1.063 RESID 61 (L): H 7.600 7.600 7.468 0.132 RESID 62 (D): N 115.990 115.990 118.153 -2.163 RESID 62 (D): HA 4.470 4.470 4.335 0.135 RESID 62 (D): CA 56.120 56.120 57.090 -0.970 RESID 62 (D): CB 41.530 41.530 41.349 0.181 RESID 62 (D): H 7.590 7.590 7.622 -0.032 RESID 63 (E): N 118.920 118.920 117.399 1.521 RESID 63 (E): HA 4.110 4.110 4.247 -0.137 RESID 63 (E): CA 58.030 58.030 58.290 -0.260 RESID 63 (E): CB 30.000 30.000 29.793 0.207 RESID 63 (E): H 8.120 8.120 7.791 0.329 RESID 64 (N): N 117.750 117.750 118.166 -0.416 RESID 64 (N): HA 5.170 5.170 4.933 0.237 RESID 64 (N): CA 51.870 51.870 52.699 -0.829 RESID 64 (N): CB 38.610 38.610 38.295 0.315 RESID 64 (N): H 7.730 7.730 7.856 -0.126 RESID 65 (G): N 107.100 107.100 109.229 -2.129 RESID 65 (G): CA 47.880 47.880 46.530 1.350 RESID 65 (G): H 7.750 7.750 7.719 0.031 RESID 66 (D): N 115.630 115.630 119.555 -3.925 RESID 66 (D): HA 4.830 4.830 4.793 0.037 RESID 66 (D): CA 54.050 54.050 53.956 0.094 RESID 66 (D): CB 40.560 40.560 41.063 -0.503 RESID 66 (D): H 8.320 8.320 8.126 0.194 RESID 67 (G): N 109.240 109.240 108.811 0.429 RESID 67 (G): CA 44.790 44.790 44.933 -0.143 RESID 67 (G): H 8.260 8.260 7.630 0.630 RESID 68 (E): N 117.540 117.540 116.926 0.614 RESID 68 (E): HA 5.250 5.250 4.933 0.317 RESID 68 (E): CA 54.970 54.970 55.548 -0.578 RESID 68 (E): CB 33.890 33.890 34.090 -0.200 RESID 68 (E): H 8.500 8.500 8.140 0.360 RESID 69 (V): N 115.550 115.550 118.010 -2.460 RESID 69 (V): HA 4.960 4.960 4.657 0.303 RESID 69 (V): CA 59.070 59.070 59.228 -0.159 RESID 69 (V): CB 35.010 35.010 35.975 -0.965 RESID 69 (V): H 9.190 9.190 8.785 0.405 RESID 70 (D): N 121.130 121.130 122.109 -0.979 RESID 70 (D): HA 5.560 5.560 5.215 0.345 RESID 70 (D): CA 51.000 51.000 52.903 -1.903 RESID 70 (D): CB 42.670 42.670 42.031 0.639 RESID 70 (D): H 8.320 8.320 8.255 0.065 RESID 71 (F): N 119.290 119.290 120.700 -1.410 RESID 71 (F): HA 3.470 3.470 4.515 -1.045 RESID 71 (F): CA 61.460 61.460 62.427 -0.967 RESID 71 (F): CB 40.230 40.230 39.962 0.269 RESID 71 (F): H 9.480 9.480 8.435 1.045 RESID 72 (Q): N 116.810 116.810 118.722 -1.912 RESID 72 (Q): HA 3.410 3.410 3.926 -0.516 RESID 72 (Q): CA 60.650 60.650 59.752 0.898 RESID 72 (Q): CB 28.730 28.730 28.123 0.607 RESID 72 (Q): H 8.140 8.140 8.723 -0.583 RESID 73 (E): N 119.590 119.590 119.217 0.373 RESID 73 (E): HA 3.960 3.960 4.062 -0.102 RESID 73 (E): CA 59.130 59.130 58.626 0.504 RESID 73 (E): CB 30.190 30.190 29.362 0.828 RESID 73 (E): H 8.260 8.260 8.427 -0.167 RESID 74 (Y): N 122.520 122.520 121.725 0.795 RESID 74 (Y): HA 4.330 4.330 4.055 0.275 RESID 74 (Y): CA 60.120 60.120 61.152 -1.032 RESID 74 (Y): CB 36.710 36.710 38.300 -1.590 RESID 74 (Y): H 8.240 8.240 8.145 0.095 RESID 75 (V): N 120.300 120.300 118.172 2.128 RESID 75 (V): HA 2.650 2.650 3.198 -0.548 RESID 75 (V): CA 66.880 66.880 66.132 0.748 RESID 75 (V): CB 30.430 30.430 30.938 -0.508 RESID 75 (V): H 7.980 7.980 8.211 -0.231 RESID 76 (V): N 119.180 119.180 119.324 -0.144 RESID 76 (V): HA 3.330 3.330 3.644 -0.314 RESID 76 (V): CA 66.650 66.650 65.916 0.734 RESID 76 (V): CB 31.590 31.590 30.896 0.694 RESID 76 (V): H 7.560 7.560 8.356 -0.796 RESID 77 (L): N 121.440 121.440 119.431 2.009 RESID 77 (L): HA 4.140 4.140 4.060 0.080 RESID 77 (L): CA 58.180 58.180 57.063 1.117 RESID 77 (L): CB 41.950 41.950 41.025 0.925 RESID 77 (L): H 7.740 7.740 7.202 0.538 RESID 78 (V): N 119.220 119.220 115.775 3.445 RESID 78 (V): HA 3.440 3.440 3.471 -0.031 RESID 78 (V): CA 67.130 67.130 65.752 1.378 RESID 78 (V): CB 31.310 31.310 30.883 0.427 RESID 78 (V): H 8.320 8.320 7.123 1.197 RESID 79 (A): N 124.780 124.780 121.044 3.736 RESID 79 (A): HA 4.010 4.010 4.214 -0.204 RESID 79 (A): CA 55.860 55.860 53.756 2.104 RESID 79 (A): CB 17.960 17.960 18.483 -0.523 RESID 79 (A): H 9.000 9.000 8.074 0.926 RESID 80 (A): N 121.760 121.760 121.305 0.455 RESID 80 (A): HA 3.920 3.920 3.992 -0.072 RESID 80 (A): CA 55.170 55.170 54.518 0.652 RESID 80 (A): CB 17.480 17.480 18.251 -0.771 RESID 80 (A): H 8.240 8.240 7.472 0.768 RESID 81 (L): N 118.310 118.310 117.434 0.876 RESID 81 (L): HA 3.650 3.650 4.107 -0.457 RESID 81 (L): CA 57.310 57.310 57.348 -0.038 RESID 81 (L): CB 40.650 40.650 41.985 -1.335 RESID 81 (L): H 7.920 7.920 7.465 0.455 RESID 82 (T): N 116.240 116.240 115.542 0.698 RESID 82 (T): HA 3.710 3.710 3.997 -0.287 RESID 82 (T): CA 68.770 68.770 66.417 2.353 RESID 82 (T): CB 67.420 67.420 68.612 -1.192 RESID 82 (T): H 8.120 8.120 7.728 0.392 RESID 83 (V): N 120.000 120.000 112.778 7.222 RESID 83 (V): HA 3.030 3.030 3.722 -0.692 RESID 83 (V): CA 64.950 64.950 61.004 3.946 RESID 83 (V): CB 30.850 30.850 30.872 -0.022 RESID 83 (V): H 7.780 7.780 7.325 0.455 RESID 87 (N): N 124.810 124.810 116.727 8.083 RESID 87 (N): HA 4.230 4.230 4.245 -0.015 RESID 87 (N): CA 56.030 56.030 54.334 1.696 RESID 87 (N): CB 38.270 38.270 38.047 0.223 RESID 87 (N): H 9.130 9.130 7.727 1.403 RESID 88 (F): N 120.680 120.680 118.087 2.593 RESID 88 (F): HA 4.090 4.090 4.196 -0.106 RESID 88 (F): CA 60.830 60.830 59.497 1.333 RESID 88 (F): CB 39.310 39.310 39.540 -0.230 RESID 88 (F): H 8.650 8.650 7.596 1.054 RESID 89 (F): N 112.580 112.580 114.732 -2.152 RESID 89 (F): HA 3.800 3.800 4.741 -0.941 RESID 89 (F): CA 58.910 58.910 57.872 1.038 RESID 89 (F): CB 38.880 38.880 41.151 -2.271 RESID 89 (F): H 7.410 7.410 7.643 -0.233 RESID 90 (W): N 118.690 118.690 122.799 -4.109 RESID 90 (W): HA 4.590 4.590 4.711 -0.121 RESID 90 (W): CA 56.300 56.300 56.324 -0.024 RESID 90 (W): CB 31.180 31.180 27.831 3.349 RESID 90 (W): H 7.370 7.370 8.160 -0.790 RESID 91 (E): N 121.380 121.380 120.722 0.658 RESID 91 (E): HA 4.340 4.340 4.400 -0.060 RESID 91 (E): CA 56.470 56.470 56.531 -0.061 RESID 91 (E): CB 30.430 30.430 31.287 -0.857 RESID 91 (E): H 7.820 7.820 8.435 -0.615 RESID 92 (N): N 120.640 120.640 125.035 -4.395 RESID 92 (N): HA 4.800 4.800 4.674 0.126 RESID 92 (N): CA 53.540 53.540 53.871 -0.331 RESID 92 (N): CB 38.980 38.980 38.753 0.227 RESID 92 (N): H 8.560 8.560 8.681 -0.121 N HA C CA CB H RESID 3 (E): 1.505 0.009 ----- 1.114 -0.291 0.371 RESID 4 (L): 5.925 -0.099 ----- 0.356 1.030 0.986 RESID 5 (E): -1.009 -0.759 ----- 0.386 -0.207 0.140 RESID 6 (T): 0.421 -0.023 ----- 0.323 0.109 0.882 RESID 7 (A): 0.708 0.238 ----- 0.548 -0.166 0.688 RESID 8 (M): -2.529 0.725 ----- -0.928 -1.794 0.443 RESID 9 (E): 1.647 0.178 ----- 0.236 -0.862 0.982 RESID 10 (T): 6.135 -0.260 ----- 1.487 -1.449 0.271 RESID 11 (L): -1.300 -0.230 ----- 2.005 0.841 0.773 RESID 12 (I): 2.840 -0.053 ----- 0.605 1.194 0.460 RESID 13 (N): 2.611 -0.046 ----- 0.534 -0.451 1.023 RESID 14 (V): 2.517 0.240 ----- 0.989 0.066 1.292 RESID 15 (F): -0.321 -0.416 ----- 1.394 0.135 -0.171 RESID 16 (H): 0.176 0.996 ----- -1.646 0.369 1.486 RESID 17 (A): -0.986 -0.210 ----- 0.645 -1.053 0.736 RESID 18 (H): -0.812 -0.210 ----- 3.731 1.855 0.550 RESID 19 (S): ----- -0.101 ----- 0.801 -1.597 ----- RESID 20 (G): -7.112 ----- ----- -0.303 ----- -0.080 RESID 21 (K): -1.534 -0.115 ----- 1.827 0.287 -0.597 RESID 22 (E): -6.926 0.277 ----- -2.104 1.155 -0.767 RESID 23 (G): -1.218 ----- ----- -0.151 ----- 0.086 RESID 24 (D): 1.624 -0.299 ----- -0.123 -0.021 -0.118 RESID 25 (K): 0.736 -0.070 ----- -1.527 -1.020 -0.361 RESID 26 (Y): 1.854 0.551 ----- -2.006 -1.196 -0.136 RESID 27 (K): 0.671 0.493 ----- -0.313 2.707 0.336 RESID 28 (L): 0.821 -0.078 ----- -0.433 -0.171 0.793 RESID 29 (S): 4.929 0.441 ----- -0.299 0.474 0.598 RESID 30 (K): 2.021 -0.199 ----- 1.470 -0.824 -0.010 RESID 31 (K): 0.761 0.223 ----- -0.308 0.696 1.192 RESID 32 (E): 2.262 -0.015 ----- -0.246 0.311 -0.862 RESID 33 (L): 0.709 0.052 ----- -0.076 -1.313 1.595 RESID 34 (K): 0.785 -0.165 ----- 0.229 -0.239 0.178 RESID 35 (E): -1.000 0.030 ----- 0.296 -0.703 -0.352 RESID 36 (L): 2.080 -0.353 ----- 1.068 0.885 1.132 RESID 37 (L): 5.238 -0.514 ----- 0.317 0.277 0.938 RESID 38 (Q): -3.790 -0.330 ----- -0.072 0.257 -0.032 RESID 39 (T): -6.673 0.154 ----- -1.770 0.922 -0.091 RESID 40 (E): -3.089 0.527 ----- -2.139 0.183 1.179 RESID 41 (L): 0.157 0.530 ----- -0.938 0.737 0.064 RESID 42 (S): -4.180 -0.493 ----- -0.186 -0.120 -0.792 RESID 43 (G): 5.801 ----- ----- -0.637 ----- 1.254 RESID 44 (F): 5.644 0.105 ----- -2.174 -2.469 0.790 RESID 45 (L): -3.782 -0.528 ----- -0.178 -0.205 0.980 RESID 46 (D): -1.293 0.298 ----- -1.817 1.171 -0.677 RESID 47 (A): 2.406 0.267 ----- -0.797 1.567 0.091 RESID 48 (Q): -1.298 -0.430 ----- 0.632 0.817 -0.175 RESID 49 (K): -2.597 -0.396 ----- -0.995 -3.363 -0.548 RESID 50 (D): -4.458 -0.055 ----- -1.402 0.692 -0.601 RESID 51 (V): -0.183 0.336 ----- -1.181 0.382 -0.874 RESID 52 (D): -0.183 0.087 ----- -0.076 0.520 -0.090 RESID 53 (A): 0.079 -0.196 ----- -0.384 -0.015 -0.845 RESID 54 (V): -1.543 -0.118 ----- -0.500 0.621 -0.335 RESID 55 (D): 1.254 -0.163 ----- 0.394 0.095 0.141 RESID 56 (K): -2.305 -0.085 ----- 0.324 -0.069 0.487 RESID 57 (V): -0.825 0.031 ----- 0.348 0.493 -1.125 RESID 58 (M): -1.180 0.048 ----- -0.989 -0.325 0.643 RESID 59 (K): -0.239 0.040 ----- -0.172 0.084 0.392 RESID 60 (E): -0.156 0.032 ----- 0.135 -1.026 -0.223 RESID 61 (L): -0.016 -0.148 ----- -0.156 -1.063 0.132 RESID 62 (D): -2.163 0.135 ----- -0.970 0.181 -0.032 RESID 63 (E): 1.521 -0.137 ----- -0.260 0.207 0.329 RESID 64 (N): -0.416 0.237 ----- -0.829 0.315 -0.126 RESID 65 (G): -2.129 ----- ----- 1.350 ----- 0.031 RESID 66 (D): -3.925 0.037 ----- 0.094 -0.503 0.194 RESID 67 (G): 0.429 ----- ----- -0.143 ----- 0.630 RESID 68 (E): 0.614 0.317 ----- -0.578 -0.200 0.360 RESID 69 (V): -2.460 0.303 ----- -0.159 -0.965 0.405 RESID 70 (D): -0.979 0.345 ----- -1.903 0.639 0.065 RESID 71 (F): -1.410 -1.045 ----- -0.967 0.269 1.045 RESID 72 (Q): -1.912 -0.516 ----- 0.898 0.607 -0.583 RESID 73 (E): 0.373 -0.102 ----- 0.504 0.828 -0.167 RESID 74 (Y): 0.795 0.275 ----- -1.032 -1.590 0.095 RESID 75 (V): 2.128 -0.548 ----- 0.748 -0.508 -0.231 RESID 76 (V): -0.144 -0.314 ----- 0.734 0.694 -0.796 RESID 77 (L): 2.009 0.080 ----- 1.117 0.925 0.538 RESID 78 (V): 3.445 -0.031 ----- 1.378 0.427 1.197 RESID 79 (A): 3.736 -0.204 ----- 2.104 -0.523 0.926 RESID 80 (A): 0.455 -0.072 ----- 0.652 -0.771 0.768 RESID 81 (L): 0.876 -0.457 ----- -0.038 -1.335 0.455 RESID 82 (T): 0.698 -0.287 ----- 2.353 -1.192 0.392 RESID 83 (V): 7.222 -0.692 ----- 3.946 -0.022 0.455 RESID 87 (N): 8.083 -0.015 ----- 1.696 0.223 1.403 RESID 88 (F): 2.593 -0.106 ----- 1.333 -0.230 1.054 RESID 89 (F): -2.152 -0.941 ----- 1.038 -2.271 -0.233 RESID 90 (W): -4.109 -0.121 ----- -0.024 3.349 -0.790 RESID 91 (E): 0.658 -0.060 ----- -0.061 -0.857 -0.615 RESID 92 (N): -4.395 0.126 ----- -0.331 0.227 -0.121 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 87 Average Difference: -0.165 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 93 Average Difference: 0.027 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 88 Average Difference: -0.093 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 83 Average Difference: 0.031 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 87 Average Difference: -0.253 +/- 0.649 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 114.935 3.785 RESID 2 (S): HA 4.690 4.690 4.441 0.249 RESID 2 (S): CA 57.270 57.270 58.025 -0.755 RESID 2 (S): CB 65.140 65.140 64.914 0.226 RESID 2 (S): H 9.270 9.270 8.677 0.593 RESID 3 (E): N 122.920 122.920 121.411 1.509 RESID 3 (E): HA 4.120 4.120 4.042 0.078 RESID 3 (E): CA 60.490 60.490 59.589 0.901 RESID 3 (E): CB 28.970 28.970 29.436 -0.466 RESID 3 (E): H 9.260 9.260 8.998 0.262 RESID 4 (L): N 121.140 121.140 115.254 5.886 RESID 4 (L): HA 4.040 4.040 4.320 -0.280 RESID 4 (L): CA 58.060 58.060 57.256 0.804 RESID 4 (L): CB 42.190 42.190 41.156 1.034 RESID 4 (L): H 8.920 8.920 7.772 1.148 RESID 5 (E): N 118.710 118.710 120.850 -2.140 RESID 5 (E): HA 3.280 3.280 4.004 -0.724 RESID 5 (E): CA 59.670 59.670 59.491 0.179 RESID 5 (E): CB 29.150 29.150 29.655 -0.505 RESID 5 (E): H 7.880 7.880 7.805 0.075 RESID 6 (T): N 116.050 116.050 116.186 -0.136 RESID 6 (T): HA 4.020 4.020 4.056 -0.036 RESID 6 (T): CA 66.580 66.580 66.574 0.006 RESID 6 (T): CB 68.620 68.620 68.459 0.161 RESID 6 (T): H 8.440 8.440 8.019 0.421 RESID 7 (A): N 125.840 125.840 125.254 0.586 RESID 7 (A): HA 4.280 4.280 4.061 0.219 RESID 7 (A): CA 55.600 55.600 54.899 0.701 RESID 7 (A): CB 18.070 18.070 18.310 -0.240 RESID 7 (A): H 8.320 8.320 7.286 1.034 RESID 8 (M): N 115.330 115.330 117.128 -1.798 RESID 8 (M): HA 4.860 4.860 4.107 0.753 RESID 8 (M): CA 56.510 56.510 57.523 -1.013 RESID 8 (M): CB 28.930 28.930 31.002 -2.072 RESID 8 (M): H 8.150 8.150 7.665 0.485 RESID 9 (E): N 120.410 120.410 118.843 1.567 RESID 9 (E): HA 4.160 4.160 3.988 0.172 RESID 9 (E): CA 59.950 59.950 59.759 0.191 RESID 9 (E): CB 28.820 28.820 29.664 -0.844 RESID 9 (E): H 8.760 8.760 7.741 1.019 RESID 10 (T): N 118.820 118.820 113.673 5.147 RESID 10 (T): HA 4.130 4.130 4.168 -0.038 RESID 10 (T): CA 67.180 67.180 66.102 1.078 RESID 10 (T): CB 67.770 67.770 68.625 -0.855 RESID 10 (T): H 8.510 8.510 8.327 0.183 RESID 11 (L): N 121.840 121.840 122.235 -0.395 RESID 11 (L): HA 4.080 4.080 4.327 -0.247 RESID 11 (L): CA 60.250 60.250 57.722 2.528 RESID 11 (L): CB 41.900 41.900 41.180 0.720 RESID 11 (L): H 8.380 8.380 7.308 1.072 RESID 12 (I): N 121.310 121.310 119.392 1.918 RESID 12 (I): HA 3.540 3.540 3.543 -0.003 RESID 12 (I): CA 66.120 66.120 65.388 0.732 RESID 12 (I): CB 38.340 38.340 37.226 1.114 RESID 12 (I): H 8.520 8.520 7.842 0.678 RESID 13 (N): N 120.570 120.570 118.519 2.051 RESID 13 (N): HA 4.370 4.370 4.483 -0.113 RESID 13 (N): CA 56.540 56.540 56.892 -0.352 RESID 13 (N): CB 37.910 37.910 38.378 -0.468 RESID 13 (N): H 8.700 8.700 7.597 1.103 RESID 14 (V): N 122.040 122.040 119.015 3.025 RESID 14 (V): HA 3.880 3.880 3.769 0.111 RESID 14 (V): CA 66.510 66.510 65.932 0.578 RESID 14 (V): CB 31.820 31.820 31.237 0.583 RESID 14 (V): H 8.900 8.900 7.407 1.493 RESID 15 (F): N 120.410 120.410 119.688 0.722 RESID 15 (F): HA 3.580 3.580 3.992 -0.412 RESID 15 (F): CA 62.380 62.380 61.637 0.743 RESID 15 (F): CB 39.430 39.430 39.272 0.158 RESID 15 (F): H 7.490 7.490 7.525 -0.035 RESID 16 (H): N 118.200 118.200 117.961 0.239 RESID 16 (H): HA 5.220 5.220 4.330 0.890 RESID 16 (H): CA 55.330 55.330 58.375 -3.045 RESID 16 (H): CB 30.180 30.180 30.114 0.066 RESID 16 (H): H 9.280 9.280 8.279 1.001 RESID 17 (A): N 121.060 121.060 123.195 -2.135 RESID 17 (A): HA 3.830 3.830 3.958 -0.128 RESID 17 (A): CA 54.430 54.430 54.194 0.236 RESID 17 (A): CB 17.530 17.530 18.656 -1.126 RESID 17 (A): H 8.180 8.180 8.080 0.100 RESID 18 (H): N 112.580 112.580 114.461 -1.881 RESID 18 (H): HA 4.380 4.380 4.738 -0.358 RESID 18 (H): CA 56.430 56.430 54.698 1.732 RESID 18 (H): CB 30.950 30.950 30.859 0.091 RESID 18 (H): H 7.410 7.410 7.498 -0.088 RESID 19 (S): HA 4.100 4.100 3.982 0.118 RESID 19 (S): CA 60.250 60.250 59.399 0.851 RESID 19 (S): CB 61.700 61.700 64.140 -2.440 RESID 20 (G): N 106.830 106.830 114.685 -7.855 RESID 20 (G): CA 45.150 45.150 45.399 -0.249 RESID 20 (G): H 8.260 8.260 8.188 0.072 RESID 21 (K): N 120.310 120.310 122.985 -2.675 RESID 21 (K): HA 3.970 3.970 4.374 -0.404 RESID 21 (K): CA 58.500 58.500 56.780 1.720 RESID 21 (K): CB 32.700 32.700 32.794 -0.094 RESID 21 (K): H 7.670 7.670 8.253 -0.583 RESID 22 (E): N 117.240 117.240 120.838 -3.598 RESID 22 (E): HA 4.430 4.430 4.242 0.188 RESID 22 (E): CA 55.320 55.320 57.686 -2.366 RESID 22 (E): CB 31.150 31.150 30.209 0.941 RESID 22 (E): H 7.870 7.870 8.630 -0.760 RESID 23 (G): N 107.910 107.910 105.958 1.952 RESID 23 (G): CA 45.860 45.860 44.974 0.886 RESID 23 (G): H 8.110 8.110 8.462 -0.352 RESID 24 (D): N 122.900 122.900 122.192 0.708 RESID 24 (D): HA 4.550 4.550 4.997 -0.447 RESID 24 (D): CA 53.490 53.490 53.289 0.201 RESID 24 (D): CB 42.360 42.360 41.023 1.337 RESID 24 (D): H 8.180 8.180 8.114 0.066 RESID 25 (K): N 124.810 124.810 123.959 0.851 RESID 25 (K): HA 4.090 4.090 4.158 -0.068 RESID 25 (K): CA 57.380 57.380 59.518 -2.138 RESID 25 (K): CB 31.950 31.950 32.788 -0.838 RESID 25 (K): H 8.440 8.440 8.637 -0.197 RESID 26 (Y): N 117.200 117.200 115.871 1.329 RESID 26 (Y): HA 5.120 5.120 4.492 0.628 RESID 26 (Y): CA 57.350 57.350 59.900 -2.550 RESID 26 (Y): CB 37.670 37.670 37.877 -0.207 RESID 26 (Y): H 8.490 8.490 8.479 0.011 RESID 27 (K): N 118.320 118.320 117.006 1.314 RESID 27 (K): HA 5.480 5.480 4.876 0.604 RESID 27 (K): CA 53.760 53.760 54.204 -0.444 RESID 27 (K): CB 37.420 37.420 36.349 1.071 RESID 27 (K): H 7.870 7.870 7.751 0.119 RESID 28 (L): N 121.530 121.530 121.843 -0.313 RESID 28 (L): HA 4.720 4.720 4.704 0.016 RESID 28 (L): CA 52.720 52.720 53.646 -0.926 RESID 28 (L): CB 46.380 46.380 45.768 0.612 RESID 28 (L): H 8.840 8.840 8.021 0.819 RESID 29 (S): N 120.620 120.620 116.105 4.515 RESID 29 (S): HA 5.040 5.040 4.580 0.460 RESID 29 (S): CA 57.850 57.850 58.900 -1.050 RESID 29 (S): CB 64.240 64.240 64.273 -0.034 RESID 29 (S): H 8.940 8.940 8.626 0.314 RESID 30 (K): N 124.390 124.390 121.680 2.710 RESID 30 (K): HA 3.860 3.860 4.160 -0.300 RESID 30 (K): CA 61.460 61.460 59.801 1.659 RESID 30 (K): CB 31.820 31.820 32.688 -0.868 RESID 30 (K): H 8.810 8.810 8.854 -0.044 RESID 31 (K): N 120.250 120.250 119.723 0.527 RESID 31 (K): HA 4.170 4.170 3.967 0.203 RESID 31 (K): CA 59.290 59.290 59.218 0.072 RESID 31 (K): CB 32.470 32.470 31.259 1.211 RESID 31 (K): H 8.740 8.740 7.742 0.998 RESID 32 (E): N 121.570 121.570 119.198 2.372 RESID 32 (E): HA 4.080 4.080 4.173 -0.093 RESID 32 (E): CA 58.280 58.280 58.456 -0.176 RESID 32 (E): CB 29.240 29.240 28.943 0.297 RESID 32 (E): H 7.790 7.790 8.432 -0.642 RESID 33 (L): N 121.720 121.720 122.142 -0.422 RESID 33 (L): HA 4.000 4.000 4.172 -0.172 RESID 33 (L): CA 57.190 57.190 57.502 -0.312 RESID 33 (L): CB 40.480 40.480 42.053 -1.573 RESID 33 (L): H 8.890 8.890 8.286 0.604 RESID 34 (K): N 120.420 120.420 119.547 0.873 RESID 34 (K): HA 3.620 3.620 3.827 -0.207 RESID 34 (K): CA 60.840 60.840 60.532 0.307 RESID 34 (K): CB 31.750 31.750 32.056 -0.306 RESID 34 (K): H 8.420 8.420 8.023 0.397 RESID 35 (E): N 117.260 117.260 118.962 -1.702 RESID 35 (E): HA 4.070 4.070 3.962 0.107 RESID 35 (E): CA 59.250 59.250 59.245 0.005 RESID 35 (E): CB 29.050 29.050 29.678 -0.628 RESID 35 (E): H 7.220 7.220 7.481 -0.261 RESID 36 (L): N 122.740 122.740 121.426 1.314 RESID 36 (L): HA 3.730 3.730 3.739 -0.009 RESID 36 (L): CA 59.220 59.220 58.249 0.971 RESID 36 (L): CB 42.200 42.200 41.448 0.752 RESID 36 (L): H 8.330 8.330 7.485 0.845 RESID 37 (L): N 120.360 120.360 115.175 5.185 RESID 37 (L): HA 3.680 3.680 4.060 -0.380 RESID 37 (L): CA 58.270 58.270 57.897 0.373 RESID 37 (L): CB 41.500 41.500 41.047 0.453 RESID 37 (L): H 8.790 8.790 7.456 1.334 RESID 38 (Q): N 113.560 113.560 118.186 -4.626 RESID 38 (Q): HA 3.720 3.720 4.020 -0.300 RESID 38 (Q): CA 58.680 58.680 58.298 0.382 RESID 38 (Q): CB 28.760 28.760 28.453 0.307 RESID 38 (Q): H 8.100 8.100 8.351 -0.251 RESID 39 (T): N 109.810 109.810 115.923 -6.113 RESID 39 (T): HA 4.280 4.280 4.174 0.106 RESID 39 (T): CA 64.510 64.510 65.587 -1.077 RESID 39 (T): CB 69.740 69.740 68.920 0.820 RESID 39 (T): H 7.690 7.690 8.156 -0.466 RESID 40 (E): N 118.480 118.480 120.532 -2.052 RESID 40 (E): HA 4.730 4.730 4.333 0.397 RESID 40 (E): CA 56.690 56.690 58.357 -1.667 RESID 40 (E): CB 30.090 30.090 30.185 -0.095 RESID 40 (E): H 9.000 9.000 7.809 1.191 RESID 41 (L): N 120.000 120.000 120.978 -0.978 RESID 41 (L): HA 5.150 5.150 4.587 0.563 RESID 41 (L): CA 53.240 53.240 53.927 -0.687 RESID 41 (L): CB 42.250 42.250 41.795 0.455 RESID 41 (L): H 7.890 7.890 7.872 0.018 RESID 42 (S): N 112.560 112.560 116.192 -3.632 RESID 42 (S): HA 3.840 3.840 4.412 -0.572 RESID 42 (S): CA 61.610 61.610 59.948 1.662 RESID 42 (S): CB 62.780 62.780 62.922 -0.142 RESID 42 (S): H 6.890 6.890 7.776 -0.886 RESID 43 (G): N 114.540 114.540 110.190 4.350 RESID 43 (G): CA 46.660 46.660 47.344 -0.684 RESID 43 (G): H 9.310 9.310 7.701 1.609 RESID 44 (F): N 125.000 125.000 120.134 4.866 RESID 44 (F): HA 4.580 4.580 4.351 0.229 RESID 44 (F): CA 57.610 57.610 59.673 -2.063 RESID 44 (F): CB 36.460 36.460 38.417 -1.957 RESID 44 (F): H 8.400 8.400 7.485 0.915 RESID 45 (L): N 116.880 116.880 119.154 -2.274 RESID 45 (L): HA 3.510 3.510 4.057 -0.547 RESID 45 (L): CA 57.240 57.240 57.184 0.056 RESID 45 (L): CB 41.520 41.520 41.720 -0.200 RESID 45 (L): H 8.550 8.550 8.049 0.501 RESID 46 (D): N 119.260 119.260 120.193 -0.933 RESID 46 (D): HA 4.720 4.720 4.470 0.250 RESID 46 (D): CA 55.130 55.130 56.511 -1.381 RESID 46 (D): CB 41.460 41.460 40.654 0.806 RESID 46 (D): H 7.460 7.460 7.602 -0.142 RESID 47 (A): N 124.850 124.850 122.882 1.968 RESID 47 (A): HA 4.540 4.540 4.296 0.244 RESID 47 (A): CA 50.690 50.690 51.550 -0.860 RESID 47 (A): CB 18.790 18.790 17.461 1.329 RESID 47 (A): H 7.620 7.620 7.611 0.009 RESID 48 (Q): N 116.830 116.830 117.811 -0.981 RESID 48 (Q): HA 3.800 3.800 4.146 -0.346 RESID 48 (Q): CA 57.150 57.150 56.662 0.488 RESID 48 (Q): CB 29.810 29.810 28.948 0.862 RESID 48 (Q): H 7.740 7.740 7.838 -0.098 RESID 49 (K): N 121.570 121.570 123.594 -2.024 RESID 49 (K): HA 4.120 4.120 4.519 -0.399 RESID 49 (K): CA 55.830 55.830 56.693 -0.863 RESID 49 (K): CB 31.050 31.050 34.477 -3.428 RESID 49 (K): H 7.790 7.790 8.345 -0.555 RESID 50 (D): N 118.910 118.910 122.738 -3.828 RESID 50 (D): HA 4.690 4.690 4.686 0.004 RESID 50 (D): CA 51.830 51.830 53.708 -1.878 RESID 50 (D): CB 39.950 39.950 39.351 0.599 RESID 50 (D): H 7.480 7.480 8.115 -0.635 RESID 51 (V): N 122.060 122.060 122.661 -0.601 RESID 51 (V): HA 3.900 3.900 3.614 0.286 RESID 51 (V): CA 64.730 64.730 65.664 -0.934 RESID 51 (V): CB 31.950 31.950 31.319 0.631 RESID 51 (V): H 7.820 7.820 8.962 -1.142 RESID 52 (D): N 120.090 120.090 120.517 -0.427 RESID 52 (D): HA 4.380 4.380 4.318 0.062 RESID 52 (D): CA 57.260 57.260 57.382 -0.122 RESID 52 (D): CB 40.580 40.580 40.016 0.564 RESID 52 (D): H 8.190 8.190 8.069 0.121 RESID 53 (A): N 122.110 122.110 122.125 -0.015 RESID 53 (A): HA 4.040 4.040 4.250 -0.210 RESID 53 (A): CA 54.600 54.600 54.857 -0.257 RESID 53 (A): CB 18.680 18.680 18.776 -0.096 RESID 53 (A): H 7.620 7.620 8.058 -0.438 RESID 54 (V): N 118.070 118.070 118.042 0.028 RESID 54 (V): HA 3.420 3.420 3.601 -0.181 RESID 54 (V): CA 66.340 66.340 66.860 -0.520 RESID 54 (V): CB 32.010 32.010 31.161 0.849 RESID 54 (V): H 7.380 7.380 7.653 -0.273 RESID 55 (D): N 119.590 119.590 118.090 1.500 RESID 55 (D): HA 4.310 4.310 4.530 -0.220 RESID 55 (D): CA 57.370 57.370 56.780 0.590 RESID 55 (D): CB 40.960 40.960 41.230 -0.270 RESID 55 (D): H 8.500 8.500 8.302 0.198 RESID 56 (K): N 118.010 118.010 120.406 -2.396 RESID 56 (K): HA 3.940 3.940 4.083 -0.143 RESID 56 (K): CA 59.760 59.760 59.285 0.474 RESID 56 (K): CB 32.510 32.510 32.690 -0.180 RESID 56 (K): H 7.970 7.970 7.467 0.503 RESID 57 (V): N 119.390 119.390 119.416 -0.026 RESID 57 (V): HA 3.710 3.710 3.707 0.003 RESID 57 (V): CA 66.040 66.040 65.883 0.157 RESID 57 (V): CB 32.100 32.100 31.893 0.207 RESID 57 (V): H 7.310 7.310 8.217 -0.907 RESID 58 (M): N 116.040 116.040 117.334 -1.294 RESID 58 (M): HA 4.120 4.120 4.132 -0.012 RESID 58 (M): CA 57.430 57.430 57.963 -0.533 RESID 58 (M): CB 31.260 31.260 31.336 -0.076 RESID 58 (M): H 8.370 8.370 7.667 0.703 RESID 59 (K): N 118.900 118.900 118.796 0.104 RESID 59 (K): HA 4.070 4.070 4.078 -0.008 RESID 59 (K): CA 59.130 59.130 58.848 0.282 RESID 59 (K): CB 32.390 32.390 32.355 0.035 RESID 59 (K): H 8.600 8.600 7.592 1.008 RESID 60 (E): N 119.880 119.880 120.165 -0.285 RESID 60 (E): HA 4.040 4.040 4.240 -0.200 RESID 60 (E): CA 59.530 59.530 59.154 0.376 RESID 60 (E): CB 28.550 28.550 29.593 -1.043 RESID 60 (E): H 7.430 7.430 8.025 -0.595 RESID 61 (L): N 116.900 116.900 117.840 -0.940 RESID 61 (L): HA 3.940 3.940 4.076 -0.136 RESID 61 (L): CA 57.210 57.210 57.511 -0.301 RESID 61 (L): CB 40.530 40.530 41.355 -0.825 RESID 61 (L): H 7.600 7.600 7.493 0.107 RESID 62 (D): N 115.990 115.990 118.745 -2.755 RESID 62 (D): HA 4.470 4.470 4.281 0.189 RESID 62 (D): CA 56.120 56.120 57.633 -1.513 RESID 62 (D): CB 41.530 41.530 41.019 0.511 RESID 62 (D): H 7.590 7.590 7.685 -0.095 RESID 63 (E): N 118.920 118.920 116.596 2.324 RESID 63 (E): HA 4.110 4.110 4.256 -0.146 RESID 63 (E): CA 58.030 58.030 58.086 -0.056 RESID 63 (E): CB 30.000 30.000 29.685 0.315 RESID 63 (E): H 8.120 8.120 7.660 0.460 RESID 64 (N): N 117.750 117.750 117.593 0.157 RESID 64 (N): HA 5.170 5.170 4.894 0.276 RESID 64 (N): CA 51.870 51.870 53.224 -1.354 RESID 64 (N): CB 38.610 38.610 38.854 -0.244 RESID 64 (N): H 7.730 7.730 7.660 0.070 RESID 65 (G): N 107.100 107.100 109.748 -2.648 RESID 65 (G): CA 47.880 47.880 47.049 0.831 RESID 65 (G): H 7.750 7.750 8.110 -0.360 RESID 66 (D): N 115.630 115.630 120.476 -4.846 RESID 66 (D): HA 4.830 4.830 4.776 0.054 RESID 66 (D): CA 54.050 54.050 54.029 0.021 RESID 66 (D): CB 40.560 40.560 39.953 0.607 RESID 66 (D): H 8.320 8.320 7.998 0.322 RESID 67 (G): N 109.240 109.240 108.574 0.666 RESID 67 (G): CA 44.790 44.790 44.748 0.042 RESID 67 (G): H 8.260 8.260 8.113 0.147 RESID 68 (E): N 117.540 117.540 118.226 -0.686 RESID 68 (E): HA 5.250 5.250 4.651 0.599 RESID 68 (E): CA 54.970 54.970 55.659 -0.689 RESID 68 (E): CB 33.890 33.890 33.596 0.294 RESID 68 (E): H 8.500 8.500 8.308 0.192 RESID 69 (V): N 115.550 115.550 119.182 -3.632 RESID 69 (V): HA 4.960 4.960 4.628 0.332 RESID 69 (V): CA 59.070 59.070 59.606 -0.536 RESID 69 (V): CB 35.010 35.010 36.070 -1.060 RESID 69 (V): H 9.190 9.190 8.624 0.566 RESID 70 (D): N 121.130 121.130 120.843 0.287 RESID 70 (D): HA 5.560 5.560 5.075 0.485 RESID 70 (D): CA 51.000 51.000 52.919 -1.919 RESID 70 (D): CB 42.670 42.670 41.998 0.672 RESID 70 (D): H 8.320 8.320 8.205 0.115 RESID 71 (F): N 119.290 119.290 120.527 -1.237 RESID 71 (F): HA 3.470 3.470 4.042 -0.572 RESID 71 (F): CA 61.460 61.460 61.521 -0.061 RESID 71 (F): CB 40.230 40.230 39.107 1.123 RESID 71 (F): H 9.480 9.480 8.444 1.036 RESID 72 (Q): N 116.810 116.810 118.542 -1.732 RESID 72 (Q): HA 3.410 3.410 4.002 -0.592 RESID 72 (Q): CA 60.650 60.650 59.017 1.633 RESID 72 (Q): CB 28.730 28.730 27.585 1.145 RESID 72 (Q): H 8.140 8.140 8.778 -0.638 RESID 73 (E): N 119.590 119.590 119.204 0.386 RESID 73 (E): HA 3.960 3.960 4.163 -0.203 RESID 73 (E): CA 59.130 59.130 58.250 0.880 RESID 73 (E): CB 30.190 30.190 29.370 0.820 RESID 73 (E): H 8.260 8.260 8.009 0.251 RESID 74 (Y): N 122.520 122.520 121.552 0.968 RESID 74 (Y): HA 4.330 4.330 4.044 0.286 RESID 74 (Y): CA 60.120 60.120 61.260 -1.140 RESID 74 (Y): CB 36.710 36.710 38.195 -1.485 RESID 74 (Y): H 8.240 8.240 7.688 0.552 RESID 75 (V): N 120.300 120.300 118.283 2.017 RESID 75 (V): HA 2.650 2.650 3.504 -0.854 RESID 75 (V): CA 66.880 66.880 66.401 0.479 RESID 75 (V): CB 30.430 30.430 31.288 -0.858 RESID 75 (V): H 7.980 7.980 7.623 0.357 RESID 76 (V): N 119.180 119.180 119.274 -0.094 RESID 76 (V): HA 3.330 3.330 3.461 -0.131 RESID 76 (V): CA 66.650 66.650 66.068 0.582 RESID 76 (V): CB 31.590 31.590 31.387 0.203 RESID 76 (V): H 7.560 7.560 7.159 0.401 RESID 77 (L): N 121.440 121.440 118.461 2.979 RESID 77 (L): HA 4.140 4.140 4.016 0.124 RESID 77 (L): CA 58.180 58.180 57.392 0.788 RESID 77 (L): CB 41.950 41.950 42.003 -0.053 RESID 77 (L): H 7.740 7.740 7.184 0.556 RESID 78 (V): N 119.220 119.220 116.579 2.641 RESID 78 (V): HA 3.440 3.440 3.527 -0.087 RESID 78 (V): CA 67.130 67.130 65.573 1.557 RESID 78 (V): CB 31.310 31.310 31.215 0.095 RESID 78 (V): H 8.320 8.320 7.084 1.236 RESID 79 (A): N 124.780 124.780 120.552 4.228 RESID 79 (A): HA 4.010 4.010 4.226 -0.216 RESID 79 (A): CA 55.860 55.860 53.626 2.234 RESID 79 (A): CB 17.960 17.960 18.422 -0.462 RESID 79 (A): H 9.000 9.000 8.522 0.478 RESID 80 (A): N 121.760 121.760 121.408 0.352 RESID 80 (A): HA 3.920 3.920 4.012 -0.092 RESID 80 (A): CA 55.170 55.170 54.460 0.710 RESID 80 (A): CB 17.480 17.480 18.246 -0.766 RESID 80 (A): H 8.240 8.240 7.418 0.822 RESID 81 (L): N 118.310 118.310 117.949 0.361 RESID 81 (L): HA 3.650 3.650 4.062 -0.412 RESID 81 (L): CA 57.310 57.310 57.291 0.019 RESID 81 (L): CB 40.650 40.650 42.016 -1.366 RESID 81 (L): H 7.920 7.920 7.436 0.484 RESID 82 (T): N 116.240 116.240 115.804 0.436 RESID 82 (T): HA 3.710 3.710 3.866 -0.156 RESID 82 (T): CA 68.770 68.770 66.761 2.009 RESID 82 (T): CB 67.420 67.420 68.570 -1.150 RESID 82 (T): H 8.120 8.120 7.512 0.608 RESID 83 (V): N 120.000 120.000 112.188 7.812 RESID 83 (V): HA 3.030 3.030 3.669 -0.639 RESID 83 (V): CA 64.950 64.950 61.418 3.532 RESID 83 (V): CB 30.850 30.850 31.413 -0.563 RESID 83 (V): H 7.780 7.780 7.199 0.581 RESID 87 (N): N 124.810 124.810 117.261 7.549 RESID 87 (N): HA 4.230 4.230 4.181 0.049 RESID 87 (N): CA 56.030 56.030 54.208 1.822 RESID 87 (N): CB 38.270 38.270 38.146 0.124 RESID 87 (N): H 9.130 9.130 7.664 1.466 RESID 88 (F): N 120.680 120.680 116.826 3.854 RESID 88 (F): HA 4.090 4.090 4.196 -0.106 RESID 88 (F): CA 60.830 60.830 60.002 0.828 RESID 88 (F): CB 39.310 39.310 39.164 0.146 RESID 88 (F): H 8.650 8.650 7.575 1.075 RESID 89 (F): N 112.580 112.580 114.885 -2.305 RESID 89 (F): HA 3.800 3.800 4.735 -0.935 RESID 89 (F): CA 58.910 58.910 58.088 0.822 RESID 89 (F): CB 38.880 38.880 41.144 -2.264 RESID 89 (F): H 7.410 7.410 7.704 -0.294 RESID 90 (W): N 118.690 118.690 122.312 -3.622 RESID 90 (W): HA 4.590 4.590 4.695 -0.105 RESID 90 (W): CA 56.300 56.300 56.616 -0.316 RESID 90 (W): CB 31.180 31.180 27.627 3.553 RESID 90 (W): H 7.370 7.370 8.369 -0.999 RESID 91 (E): N 121.380 121.380 119.926 1.454 RESID 91 (E): HA 4.340 4.340 4.389 -0.049 RESID 91 (E): CA 56.470 56.470 56.070 0.400 RESID 91 (E): CB 30.430 30.430 31.167 -0.737 RESID 91 (E): H 7.820 7.820 7.994 -0.174 RESID 92 (N): N 120.640 120.640 124.417 -3.777 RESID 92 (N): HA 4.800 4.800 4.660 0.140 RESID 92 (N): CA 53.540 53.540 54.389 -0.849 RESID 92 (N): CB 38.980 38.980 38.776 0.204 RESID 92 (N): H 8.560 8.560 8.670 -0.110 N HA C CA CB H RESID 3 (E): 1.509 0.078 ----- 0.901 -0.466 0.262 RESID 4 (L): 5.886 -0.280 ----- 0.804 1.034 1.148 RESID 5 (E): -2.140 -0.724 ----- 0.179 -0.505 0.075 RESID 6 (T): -0.136 -0.036 ----- 0.006 0.161 0.421 RESID 7 (A): 0.586 0.219 ----- 0.701 -0.240 1.034 RESID 8 (M): -1.798 0.753 ----- -1.013 -2.072 0.485 RESID 9 (E): 1.567 0.172 ----- 0.191 -0.844 1.019 RESID 10 (T): 5.147 -0.038 ----- 1.078 -0.855 0.183 RESID 11 (L): -0.395 -0.247 ----- 2.528 0.720 1.072 RESID 12 (I): 1.918 -0.003 ----- 0.732 1.114 0.678 RESID 13 (N): 2.051 -0.113 ----- -0.352 -0.468 1.103 RESID 14 (V): 3.025 0.111 ----- 0.578 0.583 1.493 RESID 15 (F): 0.722 -0.412 ----- 0.743 0.158 -0.035 RESID 16 (H): 0.239 0.890 ----- -3.045 0.066 1.001 RESID 17 (A): -2.135 -0.128 ----- 0.236 -1.126 0.100 RESID 18 (H): -1.881 -0.358 ----- 1.732 0.091 -0.088 RESID 19 (S): ----- 0.118 ----- 0.851 -2.440 ----- RESID 20 (G): -7.855 ----- ----- -0.249 ----- 0.072 RESID 21 (K): -2.675 -0.404 ----- 1.720 -0.094 -0.583 RESID 22 (E): -3.598 0.188 ----- -2.366 0.941 -0.760 RESID 23 (G): 1.952 ----- ----- 0.886 ----- -0.352 RESID 24 (D): 0.708 -0.447 ----- 0.201 1.337 0.066 RESID 25 (K): 0.851 -0.068 ----- -2.138 -0.838 -0.197 RESID 26 (Y): 1.329 0.628 ----- -2.550 -0.207 0.011 RESID 27 (K): 1.314 0.604 ----- -0.444 1.071 0.119 RESID 28 (L): -0.313 0.016 ----- -0.926 0.612 0.819 RESID 29 (S): 4.515 0.460 ----- -1.050 -0.034 0.314 RESID 30 (K): 2.710 -0.300 ----- 1.659 -0.868 -0.044 RESID 31 (K): 0.527 0.203 ----- 0.072 1.211 0.998 RESID 32 (E): 2.372 -0.093 ----- -0.176 0.297 -0.642 RESID 33 (L): -0.422 -0.172 ----- -0.312 -1.573 0.604 RESID 34 (K): 0.873 -0.207 ----- 0.307 -0.306 0.397 RESID 35 (E): -1.702 0.107 ----- 0.005 -0.628 -0.261 RESID 36 (L): 1.314 -0.009 ----- 0.971 0.752 0.845 RESID 37 (L): 5.185 -0.380 ----- 0.373 0.453 1.334 RESID 38 (Q): -4.626 -0.300 ----- 0.382 0.307 -0.251 RESID 39 (T): -6.113 0.106 ----- -1.077 0.820 -0.466 RESID 40 (E): -2.052 0.397 ----- -1.667 -0.095 1.191 RESID 41 (L): -0.978 0.563 ----- -0.687 0.455 0.018 RESID 42 (S): -3.632 -0.572 ----- 1.662 -0.142 -0.886 RESID 43 (G): 4.350 ----- ----- -0.684 ----- 1.609 RESID 44 (F): 4.866 0.229 ----- -2.063 -1.957 0.915 RESID 45 (L): -2.274 -0.547 ----- 0.056 -0.200 0.501 RESID 46 (D): -0.933 0.250 ----- -1.381 0.806 -0.142 RESID 47 (A): 1.968 0.244 ----- -0.860 1.329 0.009 RESID 48 (Q): -0.981 -0.346 ----- 0.488 0.862 -0.098 RESID 49 (K): -2.024 -0.399 ----- -0.863 -3.428 -0.555 RESID 50 (D): -3.828 0.004 ----- -1.878 0.599 -0.635 RESID 51 (V): -0.601 0.286 ----- -0.934 0.631 -1.142 RESID 52 (D): -0.427 0.062 ----- -0.122 0.564 0.121 RESID 53 (A): -0.015 -0.210 ----- -0.257 -0.096 -0.438 RESID 54 (V): 0.028 -0.181 ----- -0.520 0.849 -0.273 RESID 55 (D): 1.500 -0.220 ----- 0.590 -0.270 0.198 RESID 56 (K): -2.396 -0.143 ----- 0.474 -0.180 0.503 RESID 57 (V): -0.026 0.003 ----- 0.157 0.207 -0.907 RESID 58 (M): -1.294 -0.012 ----- -0.533 -0.076 0.703 RESID 59 (K): 0.104 -0.008 ----- 0.282 0.035 1.008 RESID 60 (E): -0.285 -0.200 ----- 0.376 -1.043 -0.595 RESID 61 (L): -0.940 -0.136 ----- -0.301 -0.825 0.107 RESID 62 (D): -2.755 0.189 ----- -1.513 0.511 -0.095 RESID 63 (E): 2.324 -0.146 ----- -0.056 0.315 0.460 RESID 64 (N): 0.157 0.276 ----- -1.354 -0.244 0.070 RESID 65 (G): -2.648 ----- ----- 0.831 ----- -0.360 RESID 66 (D): -4.846 0.054 ----- 0.021 0.607 0.322 RESID 67 (G): 0.666 ----- ----- 0.042 ----- 0.147 RESID 68 (E): -0.686 0.599 ----- -0.689 0.294 0.192 RESID 69 (V): -3.632 0.332 ----- -0.536 -1.060 0.566 RESID 70 (D): 0.287 0.485 ----- -1.919 0.672 0.115 RESID 71 (F): -1.237 -0.572 ----- -0.061 1.123 1.036 RESID 72 (Q): -1.732 -0.592 ----- 1.633 1.145 -0.638 RESID 73 (E): 0.386 -0.203 ----- 0.880 0.820 0.251 RESID 74 (Y): 0.968 0.286 ----- -1.140 -1.485 0.552 RESID 75 (V): 2.017 -0.854 ----- 0.479 -0.858 0.357 RESID 76 (V): -0.094 -0.131 ----- 0.582 0.203 0.401 RESID 77 (L): 2.979 0.124 ----- 0.788 -0.053 0.556 RESID 78 (V): 2.641 -0.087 ----- 1.557 0.095 1.236 RESID 79 (A): 4.228 -0.216 ----- 2.234 -0.462 0.478 RESID 80 (A): 0.352 -0.092 ----- 0.710 -0.766 0.822 RESID 81 (L): 0.361 -0.412 ----- 0.019 -1.366 0.484 RESID 82 (T): 0.436 -0.156 ----- 2.009 -1.150 0.608 RESID 83 (V): 7.812 -0.639 ----- 3.532 -0.563 0.581 RESID 87 (N): 7.549 0.049 ----- 1.822 0.124 1.466 RESID 88 (F): 3.854 -0.106 ----- 0.828 0.146 1.075 RESID 89 (F): -2.305 -0.935 ----- 0.822 -2.264 -0.294 RESID 90 (W): -3.622 -0.105 ----- -0.316 3.553 -0.999 RESID 91 (E): 1.454 -0.049 ----- 0.400 -0.737 -0.174 RESID 92 (N): -3.777 0.140 ----- -0.849 0.204 -0.110 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 87 Average Difference: -0.179 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 93 Average Difference: 0.018 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 88 Average Difference: -0.040 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 83 Average Difference: 0.058 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 87 Average Difference: -0.263 +/- 0.622 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 114.080 4.640 RESID 2 (S): HA 4.690 4.690 4.711 -0.021 RESID 2 (S): CA 57.270 57.270 57.612 -0.342 RESID 2 (S): CB 65.140 65.140 66.502 -1.362 RESID 2 (S): H 9.270 9.270 8.280 0.990 RESID 3 (E): N 122.920 122.920 123.039 -0.119 RESID 3 (E): HA 4.120 4.120 4.086 0.034 RESID 3 (E): CA 60.490 60.490 59.795 0.695 RESID 3 (E): CB 28.970 28.970 29.601 -0.631 RESID 3 (E): H 9.260 9.260 8.785 0.475 RESID 4 (L): N 121.140 121.140 114.914 6.226 RESID 4 (L): HA 4.040 4.040 4.210 -0.170 RESID 4 (L): CA 58.060 58.060 57.547 0.513 RESID 4 (L): CB 42.190 42.190 41.210 0.980 RESID 4 (L): H 8.920 8.920 7.899 1.021 RESID 5 (E): N 118.710 118.710 120.210 -1.500 RESID 5 (E): HA 3.280 3.280 4.058 -0.778 RESID 5 (E): CA 59.670 59.670 59.268 0.402 RESID 5 (E): CB 29.150 29.150 29.401 -0.251 RESID 5 (E): H 7.880 7.880 7.917 -0.037 RESID 6 (T): N 116.050 116.050 115.852 0.198 RESID 6 (T): HA 4.020 4.020 4.026 -0.006 RESID 6 (T): CA 66.580 66.580 66.583 -0.003 RESID 6 (T): CB 68.620 68.620 68.642 -0.022 RESID 6 (T): H 8.440 8.440 7.743 0.697 RESID 7 (A): N 125.840 125.840 124.916 0.924 RESID 7 (A): HA 4.280 4.280 4.027 0.253 RESID 7 (A): CA 55.600 55.600 55.089 0.511 RESID 7 (A): CB 18.070 18.070 18.157 -0.087 RESID 7 (A): H 8.320 8.320 7.590 0.730 RESID 8 (M): N 115.330 115.330 117.704 -2.374 RESID 8 (M): HA 4.860 4.860 4.130 0.730 RESID 8 (M): CA 56.510 56.510 57.675 -1.165 RESID 8 (M): CB 28.930 28.930 30.886 -1.956 RESID 8 (M): H 8.150 8.150 7.690 0.460 RESID 9 (E): N 120.410 120.410 118.559 1.851 RESID 9 (E): HA 4.160 4.160 3.989 0.171 RESID 9 (E): CA 59.950 59.950 59.802 0.148 RESID 9 (E): CB 28.820 28.820 29.663 -0.843 RESID 9 (E): H 8.760 8.760 7.789 0.971 RESID 10 (T): N 118.820 118.820 113.541 5.279 RESID 10 (T): HA 4.130 4.130 4.334 -0.204 RESID 10 (T): CA 67.180 67.180 65.582 1.598 RESID 10 (T): CB 67.770 67.770 68.741 -0.971 RESID 10 (T): H 8.510 8.510 8.106 0.404 RESID 11 (L): N 121.840 121.840 122.758 -0.918 RESID 11 (L): HA 4.080 4.080 4.365 -0.285 RESID 11 (L): CA 60.250 60.250 58.190 2.060 RESID 11 (L): CB 41.900 41.900 41.014 0.886 RESID 11 (L): H 8.380 8.380 7.600 0.780 RESID 12 (I): N 121.310 121.310 119.023 2.287 RESID 12 (I): HA 3.540 3.540 3.656 -0.116 RESID 12 (I): CA 66.120 66.120 65.620 0.500 RESID 12 (I): CB 38.340 38.340 37.150 1.190 RESID 12 (I): H 8.520 8.520 8.029 0.491 RESID 13 (N): N 120.570 120.570 119.066 1.504 RESID 13 (N): HA 4.370 4.370 4.469 -0.099 RESID 13 (N): CA 56.540 56.540 56.222 0.318 RESID 13 (N): CB 37.910 37.910 38.633 -0.723 RESID 13 (N): H 8.700 8.700 7.764 0.936 RESID 14 (V): N 122.040 122.040 120.109 1.931 RESID 14 (V): HA 3.880 3.880 3.631 0.248 RESID 14 (V): CA 66.510 66.510 66.469 0.041 RESID 14 (V): CB 31.820 31.820 31.704 0.116 RESID 14 (V): H 8.900 8.900 7.387 1.513 RESID 15 (F): N 120.410 120.410 119.718 0.692 RESID 15 (F): HA 3.580 3.580 3.807 -0.227 RESID 15 (F): CA 62.380 62.380 61.074 1.306 RESID 15 (F): CB 39.430 39.430 39.217 0.213 RESID 15 (F): H 7.490 7.490 7.422 0.068 RESID 16 (H): N 118.200 118.200 117.094 1.106 RESID 16 (H): HA 5.220 5.220 4.116 1.104 RESID 16 (H): CA 55.330 55.330 57.470 -2.140 RESID 16 (H): CB 30.180 30.180 30.910 -0.730 RESID 16 (H): H 9.280 9.280 8.434 0.846 RESID 17 (A): N 121.060 121.060 121.815 -0.755 RESID 17 (A): HA 3.830 3.830 3.886 -0.056 RESID 17 (A): CA 54.430 54.430 53.859 0.571 RESID 17 (A): CB 17.530 17.530 18.590 -1.060 RESID 17 (A): H 8.180 8.180 7.470 0.710 RESID 18 (H): N 112.580 112.580 115.814 -3.234 RESID 18 (H): HA 4.380 4.380 4.639 -0.259 RESID 18 (H): CA 56.430 56.430 55.288 1.142 RESID 18 (H): CB 30.950 30.950 29.948 1.002 RESID 18 (H): H 7.410 7.410 7.597 -0.187 RESID 19 (S): HA 4.100 4.100 3.830 0.270 RESID 19 (S): CA 60.250 60.250 59.769 0.481 RESID 19 (S): CB 61.700 61.700 63.654 -1.954 RESID 20 (G): N 106.830 106.830 114.827 -7.997 RESID 20 (G): CA 45.150 45.150 45.274 -0.124 RESID 20 (G): H 8.260 8.260 8.243 0.017 RESID 21 (K): N 120.310 120.310 122.843 -2.533 RESID 21 (K): HA 3.970 3.970 4.351 -0.381 RESID 21 (K): CA 58.500 58.500 56.644 1.856 RESID 21 (K): CB 32.700 32.700 32.838 -0.138 RESID 21 (K): H 7.670 7.670 7.975 -0.305 RESID 22 (E): N 117.240 117.240 121.086 -3.846 RESID 22 (E): HA 4.430 4.430 4.208 0.222 RESID 22 (E): CA 55.320 55.320 57.785 -2.465 RESID 22 (E): CB 31.150 31.150 30.120 1.030 RESID 22 (E): H 7.870 7.870 8.639 -0.769 RESID 23 (G): N 107.910 107.910 106.687 1.223 RESID 23 (G): CA 45.860 45.860 44.825 1.035 RESID 23 (G): H 8.110 8.110 8.323 -0.213 RESID 24 (D): N 122.900 122.900 122.600 0.300 RESID 24 (D): HA 4.550 4.550 5.016 -0.466 RESID 24 (D): CA 53.490 53.490 52.816 0.674 RESID 24 (D): CB 42.360 42.360 41.139 1.222 RESID 24 (D): H 8.180 8.180 8.055 0.125 RESID 25 (K): N 124.810 124.810 123.837 0.973 RESID 25 (K): HA 4.090 4.090 4.137 -0.047 RESID 25 (K): CA 57.380 57.380 59.502 -2.122 RESID 25 (K): CB 31.950 31.950 32.728 -0.778 RESID 25 (K): H 8.440 8.440 8.622 -0.182 RESID 26 (Y): N 117.200 117.200 115.516 1.684 RESID 26 (Y): HA 5.120 5.120 4.428 0.692 RESID 26 (Y): CA 57.350 57.350 59.944 -2.594 RESID 26 (Y): CB 37.670 37.670 37.991 -0.321 RESID 26 (Y): H 8.490 8.490 8.435 0.055 RESID 27 (K): N 118.320 118.320 115.162 3.158 RESID 27 (K): HA 5.480 5.480 5.002 0.478 RESID 27 (K): CA 53.760 53.760 53.737 0.023 RESID 27 (K): CB 37.420 37.420 36.578 0.842 RESID 27 (K): H 7.870 7.870 7.739 0.131 RESID 28 (L): N 121.530 121.530 120.145 1.385 RESID 28 (L): HA 4.720 4.720 4.692 0.028 RESID 28 (L): CA 52.720 52.720 54.408 -1.688 RESID 28 (L): CB 46.380 46.380 45.893 0.487 RESID 28 (L): H 8.840 8.840 8.056 0.783 RESID 29 (S): N 120.620 120.620 115.797 4.823 RESID 29 (S): HA 5.040 5.040 4.559 0.481 RESID 29 (S): CA 57.850 57.850 58.494 -0.644 RESID 29 (S): CB 64.240 64.240 63.905 0.335 RESID 29 (S): H 8.940 8.940 8.622 0.318 RESID 30 (K): N 124.390 124.390 122.880 1.510 RESID 30 (K): HA 3.860 3.860 4.131 -0.271 RESID 30 (K): CA 61.460 61.460 60.173 1.287 RESID 30 (K): CB 31.820 31.820 32.737 -0.917 RESID 30 (K): H 8.810 8.810 8.765 0.045 RESID 31 (K): N 120.250 120.250 119.107 1.143 RESID 31 (K): HA 4.170 4.170 3.864 0.306 RESID 31 (K): CA 59.290 59.290 60.200 -0.910 RESID 31 (K): CB 32.470 32.470 31.727 0.743 RESID 31 (K): H 8.740 8.740 7.628 1.112 RESID 32 (E): N 121.570 121.570 119.120 2.450 RESID 32 (E): HA 4.080 4.080 4.165 -0.085 RESID 32 (E): CA 58.280 58.280 58.132 0.148 RESID 32 (E): CB 29.240 29.240 29.138 0.102 RESID 32 (E): H 7.790 7.790 8.620 -0.830 RESID 33 (L): N 121.720 121.720 121.505 0.215 RESID 33 (L): HA 4.000 4.000 4.214 -0.214 RESID 33 (L): CA 57.190 57.190 57.016 0.174 RESID 33 (L): CB 40.480 40.480 42.179 -1.700 RESID 33 (L): H 8.890 8.890 7.998 0.892 RESID 34 (K): N 120.420 120.420 120.251 0.169 RESID 34 (K): HA 3.620 3.620 3.885 -0.265 RESID 34 (K): CA 60.840 60.840 60.894 -0.054 RESID 34 (K): CB 31.750 31.750 32.249 -0.499 RESID 34 (K): H 8.420 8.420 8.295 0.125 RESID 35 (E): N 117.260 117.260 118.332 -1.072 RESID 35 (E): HA 4.070 4.070 4.085 -0.015 RESID 35 (E): CA 59.250 59.250 58.658 0.592 RESID 35 (E): CB 29.050 29.050 29.689 -0.639 RESID 35 (E): H 7.220 7.220 7.550 -0.330 RESID 36 (L): N 122.740 122.740 121.149 1.591 RESID 36 (L): HA 3.730 3.730 3.922 -0.192 RESID 36 (L): CA 59.220 59.220 58.162 1.058 RESID 36 (L): CB 42.200 42.200 41.503 0.697 RESID 36 (L): H 8.330 8.330 7.373 0.957 RESID 37 (L): N 120.360 120.360 115.258 5.102 RESID 37 (L): HA 3.680 3.680 4.331 -0.651 RESID 37 (L): CA 58.270 58.270 57.818 0.452 RESID 37 (L): CB 41.500 41.500 41.336 0.165 RESID 37 (L): H 8.790 8.790 7.625 1.165 RESID 38 (Q): N 113.560 113.560 118.454 -4.894 RESID 38 (Q): HA 3.720 3.720 4.072 -0.352 RESID 38 (Q): CA 58.680 58.680 58.405 0.275 RESID 38 (Q): CB 28.760 28.760 28.396 0.364 RESID 38 (Q): H 8.100 8.100 8.198 -0.098 RESID 39 (T): N 109.810 109.810 115.552 -5.742 RESID 39 (T): HA 4.280 4.280 4.165 0.115 RESID 39 (T): CA 64.510 64.510 65.689 -1.179 RESID 39 (T): CB 69.740 69.740 68.838 0.902 RESID 39 (T): H 7.690 7.690 7.754 -0.064 RESID 40 (E): N 118.480 118.480 121.339 -2.859 RESID 40 (E): HA 4.730 4.730 4.255 0.475 RESID 40 (E): CA 56.690 56.690 58.594 -1.904 RESID 40 (E): CB 30.090 30.090 30.040 0.051 RESID 40 (E): H 9.000 9.000 7.738 1.262 RESID 41 (L): N 120.000 120.000 120.208 -0.208 RESID 41 (L): HA 5.150 5.150 4.582 0.568 RESID 41 (L): CA 53.240 53.240 54.244 -1.004 RESID 41 (L): CB 42.250 42.250 41.778 0.472 RESID 41 (L): H 7.890 7.890 8.189 -0.299 RESID 42 (S): N 112.560 112.560 116.278 -3.718 RESID 42 (S): HA 3.840 3.840 4.349 -0.509 RESID 42 (S): CA 61.610 61.610 60.134 1.476 RESID 42 (S): CB 62.780 62.780 62.694 0.086 RESID 42 (S): H 6.890 6.890 7.702 -0.812 RESID 43 (G): N 114.540 114.540 109.552 4.988 RESID 43 (G): CA 46.660 46.660 47.578 -0.918 RESID 43 (G): H 9.310 9.310 7.734 1.576 RESID 44 (F): N 125.000 125.000 119.564 5.436 RESID 44 (F): HA 4.580 4.580 4.322 0.258 RESID 44 (F): CA 57.610 57.610 59.852 -2.242 RESID 44 (F): CB 36.460 36.460 38.554 -2.094 RESID 44 (F): H 8.400 8.400 7.496 0.904 RESID 45 (L): N 116.880 116.880 119.466 -2.586 RESID 45 (L): HA 3.510 3.510 4.070 -0.560 RESID 45 (L): CA 57.240 57.240 57.294 -0.054 RESID 45 (L): CB 41.520 41.520 41.928 -0.408 RESID 45 (L): H 8.550 8.550 7.750 0.800 RESID 46 (D): N 119.260 119.260 120.107 -0.847 RESID 46 (D): HA 4.720 4.720 4.442 0.278 RESID 46 (D): CA 55.130 55.130 56.995 -1.865 RESID 46 (D): CB 41.460 41.460 40.378 1.082 RESID 46 (D): H 7.460 7.460 7.819 -0.359 RESID 47 (A): N 124.850 124.850 122.295 2.555 RESID 47 (A): HA 4.540 4.540 4.299 0.241 RESID 47 (A): CA 50.690 50.690 51.912 -1.222 RESID 47 (A): CB 18.790 18.790 16.869 1.921 RESID 47 (A): H 7.620 7.620 7.554 0.066 RESID 48 (Q): N 116.830 116.830 117.654 -0.824 RESID 48 (Q): HA 3.800 3.800 4.468 -0.668 RESID 48 (Q): CA 57.150 57.150 55.866 1.284 RESID 48 (Q): CB 29.810 29.810 29.561 0.249 RESID 48 (Q): H 7.740 7.740 7.776 -0.036 RESID 49 (K): N 121.570 121.570 119.428 2.142 RESID 49 (K): HA 4.120 4.120 4.344 -0.224 RESID 49 (K): CA 55.830 55.830 56.706 -0.876 RESID 49 (K): CB 31.050 31.050 33.643 -2.593 RESID 49 (K): H 7.790 7.790 8.276 -0.486 RESID 50 (D): N 118.910 118.910 122.992 -4.082 RESID 50 (D): HA 4.690 4.690 4.813 -0.123 RESID 50 (D): CA 51.830 51.830 53.380 -1.550 RESID 50 (D): CB 39.950 39.950 39.413 0.537 RESID 50 (D): H 7.480 7.480 8.048 -0.568 RESID 51 (V): N 122.060 122.060 123.473 -1.413 RESID 51 (V): HA 3.900 3.900 3.499 0.401 RESID 51 (V): CA 64.730 64.730 65.859 -1.129 RESID 51 (V): CB 31.950 31.950 31.862 0.088 RESID 51 (V): H 7.820 7.820 8.641 -0.821 RESID 52 (D): N 120.090 120.090 119.436 0.654 RESID 52 (D): HA 4.380 4.380 4.325 0.055 RESID 52 (D): CA 57.260 57.260 57.298 -0.038 RESID 52 (D): CB 40.580 40.580 39.957 0.623 RESID 52 (D): H 8.190 8.190 8.224 -0.034 RESID 53 (A): N 122.110 122.110 122.625 -0.515 RESID 53 (A): HA 4.040 4.040 4.293 -0.253 RESID 53 (A): CA 54.600 54.600 54.866 -0.266 RESID 53 (A): CB 18.680 18.680 18.709 -0.029 RESID 53 (A): H 7.620 7.620 8.366 -0.746 RESID 54 (V): N 118.070 118.070 118.222 -0.152 RESID 54 (V): HA 3.420 3.420 3.591 -0.172 RESID 54 (V): CA 66.340 66.340 65.696 0.644 RESID 54 (V): CB 32.010 32.010 31.581 0.429 RESID 54 (V): H 7.380 7.380 7.615 -0.235 RESID 55 (D): N 119.590 119.590 119.995 -0.405 RESID 55 (D): HA 4.310 4.310 4.480 -0.170 RESID 55 (D): CA 57.370 57.370 57.615 -0.245 RESID 55 (D): CB 40.960 40.960 41.128 -0.168 RESID 55 (D): H 8.500 8.500 8.475 0.025 RESID 56 (K): N 118.010 118.010 120.283 -2.273 RESID 56 (K): HA 3.940 3.940 3.905 0.035 RESID 56 (K): CA 59.760 59.760 59.474 0.286 RESID 56 (K): CB 32.510 32.510 32.489 0.021 RESID 56 (K): H 7.970 7.970 7.643 0.327 RESID 57 (V): N 119.390 119.390 119.486 -0.096 RESID 57 (V): HA 3.710 3.710 3.727 -0.017 RESID 57 (V): CA 66.040 66.040 66.271 -0.231 RESID 57 (V): CB 32.100 32.100 31.803 0.297 RESID 57 (V): H 7.310 7.310 8.151 -0.841 RESID 58 (M): N 116.040 116.040 117.471 -1.431 RESID 58 (M): HA 4.120 4.120 4.073 0.047 RESID 58 (M): CA 57.430 57.430 57.651 -0.221 RESID 58 (M): CB 31.260 31.260 31.683 -0.423 RESID 58 (M): H 8.370 8.370 7.472 0.898 RESID 59 (K): N 118.900 118.900 119.224 -0.324 RESID 59 (K): HA 4.070 4.070 3.999 0.071 RESID 59 (K): CA 59.130 59.130 59.396 -0.266 RESID 59 (K): CB 32.390 32.390 32.293 0.097 RESID 59 (K): H 8.600 8.600 8.741 -0.141 RESID 60 (E): N 119.880 119.880 119.146 0.734 RESID 60 (E): HA 4.040 4.040 4.116 -0.076 RESID 60 (E): CA 59.530 59.530 58.971 0.559 RESID 60 (E): CB 28.550 28.550 29.825 -1.275 RESID 60 (E): H 7.430 7.430 7.703 -0.273 RESID 61 (L): N 116.900 116.900 117.312 -0.412 RESID 61 (L): HA 3.940 3.940 4.292 -0.352 RESID 61 (L): CA 57.210 57.210 57.206 0.004 RESID 61 (L): CB 40.530 40.530 41.820 -1.290 RESID 61 (L): H 7.600 7.600 7.480 0.120 RESID 62 (D): N 115.990 115.990 121.162 -5.172 RESID 62 (D): HA 4.470 4.470 4.295 0.175 RESID 62 (D): CA 56.120 56.120 57.571 -1.450 RESID 62 (D): CB 41.530 41.530 40.898 0.632 RESID 62 (D): H 7.590 7.590 8.645 -1.055 RESID 63 (E): N 118.920 118.920 116.003 2.917 RESID 63 (E): HA 4.110 4.110 4.311 -0.201 RESID 63 (E): CA 58.030 58.030 57.611 0.419 RESID 63 (E): CB 30.000 30.000 29.537 0.463 RESID 63 (E): H 8.120 8.120 7.908 0.212 RESID 64 (N): N 117.750 117.750 117.917 -0.167 RESID 64 (N): HA 5.170 5.170 4.996 0.174 RESID 64 (N): CA 51.870 51.870 52.794 -0.924 RESID 64 (N): CB 38.610 38.610 39.670 -1.060 RESID 64 (N): H 7.730 7.730 8.269 -0.539 RESID 65 (G): N 107.100 107.100 110.237 -3.137 RESID 65 (G): CA 47.880 47.880 47.292 0.588 RESID 65 (G): H 7.750 7.750 7.640 0.110 RESID 66 (D): N 115.630 115.630 120.968 -5.338 RESID 66 (D): HA 4.830 4.830 4.701 0.129 RESID 66 (D): CA 54.050 54.050 54.412 -0.362 RESID 66 (D): CB 40.560 40.560 40.407 0.153 RESID 66 (D): H 8.320 8.320 8.049 0.271 RESID 67 (G): N 109.240 109.240 108.771 0.469 RESID 67 (G): CA 44.790 44.790 45.415 -0.625 RESID 67 (G): H 8.260 8.260 7.810 0.450 RESID 68 (E): N 117.540 117.540 117.579 -0.039 RESID 68 (E): HA 5.250 5.250 4.830 0.420 RESID 68 (E): CA 54.970 54.970 55.669 -0.699 RESID 68 (E): CB 33.890 33.890 33.379 0.511 RESID 68 (E): H 8.500 8.500 8.213 0.287 RESID 69 (V): N 115.550 115.550 118.292 -2.742 RESID 69 (V): HA 4.960 4.960 4.616 0.344 RESID 69 (V): CA 59.070 59.070 60.113 -1.043 RESID 69 (V): CB 35.010 35.010 36.001 -0.991 RESID 69 (V): H 9.190 9.190 8.711 0.479 RESID 70 (D): N 121.130 121.130 120.266 0.864 RESID 70 (D): HA 5.560 5.560 4.935 0.625 RESID 70 (D): CA 51.000 51.000 52.873 -1.873 RESID 70 (D): CB 42.670 42.670 42.156 0.514 RESID 70 (D): H 8.320 8.320 8.050 0.270 RESID 71 (F): N 119.290 119.290 120.745 -1.455 RESID 71 (F): HA 3.470 3.470 3.758 -0.288 RESID 71 (F): CA 61.460 61.460 62.154 -0.694 RESID 71 (F): CB 40.230 40.230 40.017 0.213 RESID 71 (F): H 9.480 9.480 8.745 0.735 RESID 72 (Q): N 116.810 116.810 118.490 -1.680 RESID 72 (Q): HA 3.410 3.410 3.726 -0.316 RESID 72 (Q): CA 60.650 60.650 59.394 1.256 RESID 72 (Q): CB 28.730 28.730 28.027 0.703 RESID 72 (Q): H 8.140 8.140 8.901 -0.761 RESID 73 (E): N 119.590 119.590 118.127 1.463 RESID 73 (E): HA 3.960 3.960 4.091 -0.131 RESID 73 (E): CA 59.130 59.130 58.425 0.706 RESID 73 (E): CB 30.190 30.190 28.727 1.463 RESID 73 (E): H 8.260 8.260 8.148 0.112 RESID 74 (Y): N 122.520 122.520 121.497 1.023 RESID 74 (Y): HA 4.330 4.330 4.013 0.317 RESID 74 (Y): CA 60.120 60.120 61.156 -1.036 RESID 74 (Y): CB 36.710 36.710 38.095 -1.385 RESID 74 (Y): H 8.240 8.240 7.886 0.354 RESID 75 (V): N 120.300 120.300 118.644 1.656 RESID 75 (V): HA 2.650 2.650 3.057 -0.407 RESID 75 (V): CA 66.880 66.880 66.695 0.185 RESID 75 (V): CB 30.430 30.430 30.981 -0.551 RESID 75 (V): H 7.980 7.980 7.768 0.212 RESID 76 (V): N 119.180 119.180 117.513 1.667 RESID 76 (V): HA 3.330 3.330 3.589 -0.259 RESID 76 (V): CA 66.650 66.650 65.951 0.699 RESID 76 (V): CB 31.590 31.590 30.741 0.849 RESID 76 (V): H 7.560 7.560 7.346 0.214 RESID 77 (L): N 121.440 121.440 118.597 2.843 RESID 77 (L): HA 4.140 4.140 4.040 0.100 RESID 77 (L): CA 58.180 58.180 57.260 0.920 RESID 77 (L): CB 41.950 41.950 41.932 0.018 RESID 77 (L): H 7.740 7.740 7.082 0.658 RESID 78 (V): N 119.220 119.220 115.602 3.618 RESID 78 (V): HA 3.440 3.440 3.406 0.034 RESID 78 (V): CA 67.130 67.130 65.528 1.602 RESID 78 (V): CB 31.310 31.310 31.372 -0.062 RESID 78 (V): H 8.320 8.320 7.297 1.023 RESID 79 (A): N 124.780 124.780 120.712 4.068 RESID 79 (A): HA 4.010 4.010 4.076 -0.066 RESID 79 (A): CA 55.860 55.860 53.806 2.054 RESID 79 (A): CB 17.960 17.960 18.476 -0.516 RESID 79 (A): H 9.000 9.000 8.500 0.500 RESID 80 (A): N 121.760 121.760 121.409 0.351 RESID 80 (A): HA 3.920 3.920 3.964 -0.044 RESID 80 (A): CA 55.170 55.170 54.535 0.634 RESID 80 (A): CB 17.480 17.480 18.188 -0.708 RESID 80 (A): H 8.240 8.240 7.357 0.883 RESID 81 (L): N 118.310 118.310 117.467 0.843 RESID 81 (L): HA 3.650 3.650 4.057 -0.407 RESID 81 (L): CA 57.310 57.310 57.371 -0.061 RESID 81 (L): CB 40.650 40.650 41.856 -1.206 RESID 81 (L): H 7.920 7.920 7.373 0.547 RESID 82 (T): N 116.240 116.240 115.995 0.245 RESID 82 (T): HA 3.710 3.710 3.941 -0.231 RESID 82 (T): CA 68.770 68.770 66.182 2.588 RESID 82 (T): CB 67.420 67.420 68.354 -0.934 RESID 82 (T): H 8.120 8.120 7.615 0.505 RESID 83 (V): N 120.000 120.000 113.187 6.813 RESID 83 (V): HA 3.030 3.030 3.605 -0.575 RESID 83 (V): CA 64.950 64.950 61.936 3.014 RESID 83 (V): CB 30.850 30.850 31.088 -0.238 RESID 83 (V): H 7.780 7.780 7.239 0.541 RESID 87 (N): N 124.810 124.810 117.966 6.844 RESID 87 (N): HA 4.230 4.230 4.227 0.003 RESID 87 (N): CA 56.030 56.030 54.402 1.628 RESID 87 (N): CB 38.270 38.270 38.289 -0.020 RESID 87 (N): H 9.130 9.130 7.668 1.462 RESID 88 (F): N 120.680 120.680 117.316 3.364 RESID 88 (F): HA 4.090 4.090 4.249 -0.159 RESID 88 (F): CA 60.830 60.830 59.190 1.640 RESID 88 (F): CB 39.310 39.310 39.113 0.197 RESID 88 (F): H 8.650 8.650 7.679 0.971 RESID 89 (F): N 112.580 112.580 115.401 -2.821 RESID 89 (F): HA 3.800 3.800 4.665 -0.865 RESID 89 (F): CA 58.910 58.910 57.845 1.065 RESID 89 (F): CB 38.880 38.880 41.130 -2.250 RESID 89 (F): H 7.410 7.410 7.592 -0.182 RESID 90 (W): N 118.690 118.690 122.452 -3.762 RESID 90 (W): HA 4.590 4.590 4.692 -0.102 RESID 90 (W): CA 56.300 56.300 56.448 -0.148 RESID 90 (W): CB 31.180 31.180 27.598 3.582 RESID 90 (W): H 7.370 7.370 8.322 -0.952 RESID 91 (E): N 121.380 121.380 120.037 1.343 RESID 91 (E): HA 4.340 4.340 4.380 -0.040 RESID 91 (E): CA 56.470 56.470 56.233 0.238 RESID 91 (E): CB 30.430 30.430 30.840 -0.410 RESID 91 (E): H 7.820 7.820 8.216 -0.396 RESID 92 (N): N 120.640 120.640 123.172 -2.532 RESID 92 (N): HA 4.800 4.800 4.766 0.034 RESID 92 (N): CA 53.540 53.540 53.831 -0.291 RESID 92 (N): CB 38.980 38.980 39.056 -0.076 RESID 92 (N): H 8.560 8.560 8.549 0.011 N HA C CA CB H RESID 3 (E): -0.119 0.034 ----- 0.695 -0.631 0.475 RESID 4 (L): 6.226 -0.170 ----- 0.513 0.980 1.021 RESID 5 (E): -1.500 -0.778 ----- 0.402 -0.251 -0.037 RESID 6 (T): 0.198 -0.006 ----- -0.003 -0.022 0.697 RESID 7 (A): 0.924 0.253 ----- 0.511 -0.087 0.730 RESID 8 (M): -2.374 0.730 ----- -1.165 -1.956 0.460 RESID 9 (E): 1.851 0.171 ----- 0.148 -0.843 0.971 RESID 10 (T): 5.279 -0.204 ----- 1.598 -0.971 0.404 RESID 11 (L): -0.918 -0.285 ----- 2.060 0.886 0.780 RESID 12 (I): 2.287 -0.116 ----- 0.500 1.190 0.491 RESID 13 (N): 1.504 -0.099 ----- 0.318 -0.723 0.936 RESID 14 (V): 1.931 0.248 ----- 0.041 0.116 1.513 RESID 15 (F): 0.692 -0.227 ----- 1.306 0.213 0.068 RESID 16 (H): 1.106 1.104 ----- -2.140 -0.730 0.846 RESID 17 (A): -0.755 -0.056 ----- 0.571 -1.060 0.710 RESID 18 (H): -3.234 -0.259 ----- 1.142 1.002 -0.187 RESID 19 (S): ----- 0.270 ----- 0.481 -1.954 ----- RESID 20 (G): -7.997 ----- ----- -0.124 ----- 0.017 RESID 21 (K): -2.533 -0.381 ----- 1.856 -0.138 -0.305 RESID 22 (E): -3.846 0.222 ----- -2.465 1.030 -0.769 RESID 23 (G): 1.223 ----- ----- 1.035 ----- -0.213 RESID 24 (D): 0.300 -0.466 ----- 0.674 1.222 0.125 RESID 25 (K): 0.973 -0.047 ----- -2.122 -0.778 -0.182 RESID 26 (Y): 1.684 0.692 ----- -2.594 -0.321 0.055 RESID 27 (K): 3.158 0.478 ----- 0.023 0.842 0.131 RESID 28 (L): 1.385 0.028 ----- -1.688 0.487 0.783 RESID 29 (S): 4.823 0.481 ----- -0.644 0.335 0.318 RESID 30 (K): 1.510 -0.271 ----- 1.287 -0.917 0.045 RESID 31 (K): 1.143 0.306 ----- -0.910 0.743 1.112 RESID 32 (E): 2.450 -0.085 ----- 0.148 0.102 -0.830 RESID 33 (L): 0.215 -0.214 ----- 0.174 -1.700 0.892 RESID 34 (K): 0.169 -0.265 ----- -0.054 -0.499 0.125 RESID 35 (E): -1.072 -0.015 ----- 0.592 -0.639 -0.330 RESID 36 (L): 1.591 -0.192 ----- 1.058 0.697 0.957 RESID 37 (L): 5.102 -0.651 ----- 0.452 0.165 1.165 RESID 38 (Q): -4.894 -0.352 ----- 0.275 0.364 -0.098 RESID 39 (T): -5.742 0.115 ----- -1.179 0.902 -0.064 RESID 40 (E): -2.859 0.475 ----- -1.904 0.051 1.262 RESID 41 (L): -0.208 0.568 ----- -1.004 0.472 -0.299 RESID 42 (S): -3.718 -0.509 ----- 1.476 0.086 -0.812 RESID 43 (G): 4.988 ----- ----- -0.918 ----- 1.576 RESID 44 (F): 5.436 0.258 ----- -2.242 -2.094 0.904 RESID 45 (L): -2.586 -0.560 ----- -0.054 -0.408 0.800 RESID 46 (D): -0.847 0.278 ----- -1.865 1.082 -0.359 RESID 47 (A): 2.555 0.241 ----- -1.222 1.921 0.066 RESID 48 (Q): -0.824 -0.668 ----- 1.284 0.249 -0.036 RESID 49 (K): 2.142 -0.224 ----- -0.876 -2.593 -0.486 RESID 50 (D): -4.082 -0.123 ----- -1.550 0.537 -0.568 RESID 51 (V): -1.413 0.401 ----- -1.129 0.088 -0.821 RESID 52 (D): 0.654 0.055 ----- -0.038 0.623 -0.034 RESID 53 (A): -0.515 -0.253 ----- -0.266 -0.029 -0.746 RESID 54 (V): -0.152 -0.172 ----- 0.644 0.429 -0.235 RESID 55 (D): -0.405 -0.170 ----- -0.245 -0.168 0.025 RESID 56 (K): -2.273 0.035 ----- 0.286 0.021 0.327 RESID 57 (V): -0.096 -0.017 ----- -0.231 0.297 -0.841 RESID 58 (M): -1.431 0.047 ----- -0.221 -0.423 0.898 RESID 59 (K): -0.324 0.071 ----- -0.266 0.097 -0.141 RESID 60 (E): 0.734 -0.076 ----- 0.559 -1.275 -0.273 RESID 61 (L): -0.412 -0.352 ----- 0.004 -1.290 0.120 RESID 62 (D): -5.172 0.175 ----- -1.450 0.632 -1.055 RESID 63 (E): 2.917 -0.201 ----- 0.419 0.463 0.212 RESID 64 (N): -0.167 0.174 ----- -0.924 -1.060 -0.539 RESID 65 (G): -3.137 ----- ----- 0.588 ----- 0.110 RESID 66 (D): -5.338 0.129 ----- -0.362 0.153 0.271 RESID 67 (G): 0.469 ----- ----- -0.625 ----- 0.450 RESID 68 (E): -0.039 0.420 ----- -0.699 0.511 0.287 RESID 69 (V): -2.742 0.344 ----- -1.043 -0.991 0.479 RESID 70 (D): 0.864 0.625 ----- -1.873 0.514 0.270 RESID 71 (F): -1.455 -0.288 ----- -0.694 0.213 0.735 RESID 72 (Q): -1.680 -0.316 ----- 1.256 0.703 -0.761 RESID 73 (E): 1.463 -0.131 ----- 0.706 1.463 0.112 RESID 74 (Y): 1.023 0.317 ----- -1.036 -1.385 0.354 RESID 75 (V): 1.656 -0.407 ----- 0.185 -0.551 0.212 RESID 76 (V): 1.667 -0.259 ----- 0.699 0.849 0.214 RESID 77 (L): 2.843 0.100 ----- 0.920 0.018 0.658 RESID 78 (V): 3.618 0.034 ----- 1.602 -0.062 1.023 RESID 79 (A): 4.068 -0.066 ----- 2.054 -0.516 0.500 RESID 80 (A): 0.351 -0.044 ----- 0.634 -0.708 0.883 RESID 81 (L): 0.843 -0.407 ----- -0.061 -1.206 0.547 RESID 82 (T): 0.245 -0.231 ----- 2.588 -0.934 0.505 RESID 83 (V): 6.813 -0.575 ----- 3.014 -0.238 0.541 RESID 87 (N): 6.844 0.003 ----- 1.628 -0.020 1.462 RESID 88 (F): 3.364 -0.159 ----- 1.640 0.197 0.971 RESID 89 (F): -2.821 -0.865 ----- 1.065 -2.250 -0.182 RESID 90 (W): -3.762 -0.102 ----- -0.148 3.582 -0.952 RESID 91 (E): 1.343 -0.040 ----- 0.238 -0.410 -0.396 RESID 92 (N): -2.532 0.034 ----- -0.291 -0.076 0.011 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 87 Average Difference: -0.268 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 93 Average Difference: 0.003 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 88 Average Difference: -0.030 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 83 Average Difference: 0.093 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 87 Average Difference: -0.242 +/- 0.614 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 115.826 2.894 RESID 2 (S): HA 4.690 4.690 4.493 0.197 RESID 2 (S): CA 57.270 57.270 57.826 -0.556 RESID 2 (S): CB 65.140 65.140 64.728 0.412 RESID 2 (S): H 9.270 9.270 8.241 1.029 RESID 3 (E): N 122.920 122.920 122.518 0.402 RESID 3 (E): HA 4.120 4.120 4.057 0.063 RESID 3 (E): CA 60.490 60.490 59.334 1.156 RESID 3 (E): CB 28.970 28.970 29.623 -0.653 RESID 3 (E): H 9.260 9.260 8.863 0.397 RESID 4 (L): N 121.140 121.140 114.681 6.459 RESID 4 (L): HA 4.040 4.040 4.207 -0.167 RESID 4 (L): CA 58.060 58.060 57.681 0.379 RESID 4 (L): CB 42.190 42.190 40.983 1.207 RESID 4 (L): H 8.920 8.920 7.850 1.070 RESID 5 (E): N 118.710 118.710 120.302 -1.592 RESID 5 (E): HA 3.280 3.280 4.024 -0.744 RESID 5 (E): CA 59.670 59.670 59.523 0.147 RESID 5 (E): CB 29.150 29.150 29.275 -0.125 RESID 5 (E): H 7.880 7.880 7.736 0.144 RESID 6 (T): N 116.050 116.050 115.981 0.069 RESID 6 (T): HA 4.020 4.020 4.024 -0.004 RESID 6 (T): CA 66.580 66.580 65.503 1.077 RESID 6 (T): CB 68.620 68.620 68.608 0.012 RESID 6 (T): H 8.440 8.440 7.707 0.733 RESID 7 (A): N 125.840 125.840 125.277 0.563 RESID 7 (A): HA 4.280 4.280 4.038 0.242 RESID 7 (A): CA 55.600 55.600 55.123 0.477 RESID 7 (A): CB 18.070 18.070 18.406 -0.336 RESID 7 (A): H 8.320 8.320 7.474 0.846 RESID 8 (M): N 115.330 115.330 116.562 -1.232 RESID 8 (M): HA 4.860 4.860 4.192 0.668 RESID 8 (M): CA 56.510 56.510 56.401 0.109 RESID 8 (M): CB 28.930 28.930 30.615 -1.685 RESID 8 (M): H 8.150 8.150 7.720 0.430 RESID 9 (E): N 120.410 120.410 118.987 1.423 RESID 9 (E): HA 4.160 4.160 4.095 0.065 RESID 9 (E): CA 59.950 59.950 59.797 0.153 RESID 9 (E): CB 28.820 28.820 29.289 -0.469 RESID 9 (E): H 8.760 8.760 7.825 0.935 RESID 10 (T): N 118.820 118.820 112.907 5.913 RESID 10 (T): HA 4.130 4.130 4.325 -0.195 RESID 10 (T): CA 67.180 67.180 65.696 1.484 RESID 10 (T): CB 67.770 67.770 68.840 -1.070 RESID 10 (T): H 8.510 8.510 7.946 0.564 RESID 11 (L): N 121.840 121.840 122.911 -1.071 RESID 11 (L): HA 4.080 4.080 4.343 -0.263 RESID 11 (L): CA 60.250 60.250 58.205 2.045 RESID 11 (L): CB 41.900 41.900 41.084 0.816 RESID 11 (L): H 8.380 8.380 7.558 0.822 RESID 12 (I): N 121.310 121.310 118.835 2.475 RESID 12 (I): HA 3.540 3.540 3.843 -0.303 RESID 12 (I): CA 66.120 66.120 65.618 0.502 RESID 12 (I): CB 38.340 38.340 37.276 1.064 RESID 12 (I): H 8.520 8.520 7.879 0.641 RESID 13 (N): N 120.570 120.570 118.396 2.174 RESID 13 (N): HA 4.370 4.370 4.455 -0.086 RESID 13 (N): CA 56.540 56.540 56.002 0.538 RESID 13 (N): CB 37.910 37.910 38.478 -0.568 RESID 13 (N): H 8.700 8.700 7.781 0.919 RESID 14 (V): N 122.040 122.040 119.646 2.394 RESID 14 (V): HA 3.880 3.880 3.724 0.156 RESID 14 (V): CA 66.510 66.510 66.227 0.283 RESID 14 (V): CB 31.820 31.820 31.645 0.175 RESID 14 (V): H 8.900 8.900 7.411 1.489 RESID 15 (F): N 120.410 120.410 119.532 0.878 RESID 15 (F): HA 3.580 3.580 3.926 -0.346 RESID 15 (F): CA 62.380 62.380 61.109 1.270 RESID 15 (F): CB 39.430 39.430 39.216 0.214 RESID 15 (F): H 7.490 7.490 7.262 0.228 RESID 16 (H): N 118.200 118.200 119.030 -0.830 RESID 16 (H): HA 5.220 5.220 4.328 0.892 RESID 16 (H): CA 55.330 55.330 57.112 -1.782 RESID 16 (H): CB 30.180 30.180 29.793 0.388 RESID 16 (H): H 9.280 9.280 8.166 1.114 RESID 17 (A): N 121.060 121.060 122.844 -1.784 RESID 17 (A): HA 3.830 3.830 3.885 -0.055 RESID 17 (A): CA 54.430 54.430 54.247 0.183 RESID 17 (A): CB 17.530 17.530 18.457 -0.927 RESID 17 (A): H 8.180 8.180 7.952 0.228 RESID 18 (H): N 112.580 112.580 113.825 -1.245 RESID 18 (H): HA 4.380 4.380 4.696 -0.316 RESID 18 (H): CA 56.430 56.430 54.582 1.848 RESID 18 (H): CB 30.950 30.950 31.102 -0.152 RESID 18 (H): H 7.410 7.410 7.598 -0.188 RESID 19 (S): HA 4.100 4.100 3.856 0.244 RESID 19 (S): CA 60.250 60.250 59.630 0.620 RESID 19 (S): CB 61.700 61.700 64.060 -2.360 RESID 20 (G): N 106.830 106.830 113.651 -6.821 RESID 20 (G): CA 45.150 45.150 45.370 -0.220 RESID 20 (G): H 8.260 8.260 8.106 0.154 RESID 21 (K): N 120.310 120.310 123.298 -2.988 RESID 21 (K): HA 3.970 3.970 4.289 -0.319 RESID 21 (K): CA 58.500 58.500 57.049 1.451 RESID 21 (K): CB 32.700 32.700 32.773 -0.073 RESID 21 (K): H 7.670 7.670 8.181 -0.511 RESID 22 (E): N 117.240 117.240 120.720 -3.480 RESID 22 (E): HA 4.430 4.430 4.329 0.101 RESID 22 (E): CA 55.320 55.320 56.839 -1.519 RESID 22 (E): CB 31.150 31.150 30.300 0.850 RESID 22 (E): H 7.870 7.870 8.735 -0.865 RESID 23 (G): N 107.910 107.910 108.014 -0.104 RESID 23 (G): CA 45.860 45.860 44.924 0.936 RESID 23 (G): H 8.110 8.110 8.433 -0.323 RESID 24 (D): N 122.900 122.900 121.508 1.392 RESID 24 (D): HA 4.550 4.550 4.953 -0.403 RESID 24 (D): CA 53.490 53.490 53.698 -0.208 RESID 24 (D): CB 42.360 42.360 41.828 0.532 RESID 24 (D): H 8.180 8.180 8.087 0.093 RESID 25 (K): N 124.810 124.810 124.518 0.292 RESID 25 (K): HA 4.090 4.090 4.260 -0.170 RESID 25 (K): CA 57.380 57.380 59.576 -2.196 RESID 25 (K): CB 31.950 31.950 32.829 -0.879 RESID 25 (K): H 8.440 8.440 8.806 -0.366 RESID 26 (Y): N 117.200 117.200 115.070 2.130 RESID 26 (Y): HA 5.120 5.120 4.479 0.641 RESID 26 (Y): CA 57.350 57.350 60.233 -2.884 RESID 26 (Y): CB 37.670 37.670 38.014 -0.344 RESID 26 (Y): H 8.490 8.490 8.767 -0.277 RESID 27 (K): N 118.320 118.320 117.035 1.285 RESID 27 (K): HA 5.480 5.480 4.892 0.588 RESID 27 (K): CA 53.760 53.760 54.113 -0.353 RESID 27 (K): CB 37.420 37.420 36.114 1.306 RESID 27 (K): H 7.870 7.870 7.534 0.336 RESID 28 (L): N 121.530 121.530 122.286 -0.756 RESID 28 (L): HA 4.720 4.720 4.706 0.014 RESID 28 (L): CA 52.720 52.720 53.942 -1.222 RESID 28 (L): CB 46.380 46.380 45.868 0.512 RESID 28 (L): H 8.840 8.840 8.098 0.742 RESID 29 (S): N 120.620 120.620 117.822 2.798 RESID 29 (S): HA 5.040 5.040 4.532 0.508 RESID 29 (S): CA 57.850 57.850 58.167 -0.317 RESID 29 (S): CB 64.240 64.240 63.846 0.394 RESID 29 (S): H 8.940 8.940 8.672 0.268 RESID 30 (K): N 124.390 124.390 123.135 1.255 RESID 30 (K): HA 3.860 3.860 4.165 -0.305 RESID 30 (K): CA 61.460 61.460 59.499 1.961 RESID 30 (K): CB 31.820 31.820 32.584 -0.764 RESID 30 (K): H 8.810 8.810 8.678 0.132 RESID 31 (K): N 120.250 120.250 119.841 0.409 RESID 31 (K): HA 4.170 4.170 3.924 0.246 RESID 31 (K): CA 59.290 59.290 59.429 -0.139 RESID 31 (K): CB 32.470 32.470 31.630 0.841 RESID 31 (K): H 8.740 8.740 8.103 0.637 RESID 32 (E): N 121.570 121.570 119.388 2.182 RESID 32 (E): HA 4.080 4.080 4.139 -0.059 RESID 32 (E): CA 58.280 58.280 58.213 0.067 RESID 32 (E): CB 29.240 29.240 29.190 0.050 RESID 32 (E): H 7.790 7.790 8.540 -0.750 RESID 33 (L): N 121.720 121.720 121.597 0.123 RESID 33 (L): HA 4.000 4.000 4.134 -0.134 RESID 33 (L): CA 57.190 57.190 57.426 -0.236 RESID 33 (L): CB 40.480 40.480 42.062 -1.582 RESID 33 (L): H 8.890 8.890 8.251 0.639 RESID 34 (K): N 120.420 120.420 119.468 0.952 RESID 34 (K): HA 3.620 3.620 3.879 -0.259 RESID 34 (K): CA 60.840 60.840 60.534 0.306 RESID 34 (K): CB 31.750 31.750 32.085 -0.335 RESID 34 (K): H 8.420 8.420 8.019 0.401 RESID 35 (E): N 117.260 117.260 118.210 -0.950 RESID 35 (E): HA 4.070 4.070 4.081 -0.011 RESID 35 (E): CA 59.250 59.250 58.401 0.849 RESID 35 (E): CB 29.050 29.050 29.713 -0.663 RESID 35 (E): H 7.220 7.220 7.523 -0.303 RESID 36 (L): N 122.740 122.740 120.654 2.086 RESID 36 (L): HA 3.730 3.730 3.960 -0.230 RESID 36 (L): CA 59.220 59.220 57.965 1.255 RESID 36 (L): CB 42.200 42.200 41.386 0.814 RESID 36 (L): H 8.330 8.330 7.394 0.936 RESID 37 (L): N 120.360 120.360 115.290 5.070 RESID 37 (L): HA 3.680 3.680 4.240 -0.560 RESID 37 (L): CA 58.270 58.270 57.871 0.399 RESID 37 (L): CB 41.500 41.500 41.291 0.209 RESID 37 (L): H 8.790 8.790 7.690 1.100 RESID 38 (Q): N 113.560 113.560 117.731 -4.171 RESID 38 (Q): HA 3.720 3.720 4.078 -0.358 RESID 38 (Q): CA 58.680 58.680 58.383 0.297 RESID 38 (Q): CB 28.760 28.760 28.450 0.310 RESID 38 (Q): H 8.100 8.100 7.958 0.142 RESID 39 (T): N 109.810 109.810 115.591 -5.781 RESID 39 (T): HA 4.280 4.280 4.223 0.057 RESID 39 (T): CA 64.510 64.510 65.356 -0.846 RESID 39 (T): CB 69.740 69.740 69.017 0.723 RESID 39 (T): H 7.690 7.690 7.694 -0.004 RESID 40 (E): N 118.480 118.480 121.346 -2.866 RESID 40 (E): HA 4.730 4.730 4.261 0.469 RESID 40 (E): CA 56.690 56.690 58.575 -1.885 RESID 40 (E): CB 30.090 30.090 29.917 0.173 RESID 40 (E): H 9.000 9.000 7.743 1.257 RESID 41 (L): N 120.000 120.000 120.417 -0.417 RESID 41 (L): HA 5.150 5.150 4.607 0.543 RESID 41 (L): CA 53.240 53.240 53.958 -0.718 RESID 41 (L): CB 42.250 42.250 41.551 0.699 RESID 41 (L): H 7.890 7.890 7.967 -0.077 RESID 42 (S): N 112.560 112.560 116.472 -3.912 RESID 42 (S): HA 3.840 3.840 4.366 -0.526 RESID 42 (S): CA 61.610 61.610 60.489 1.121 RESID 42 (S): CB 62.780 62.780 63.062 -0.282 RESID 42 (S): H 6.890 6.890 7.641 -0.751 RESID 43 (G): N 114.540 114.540 109.667 4.873 RESID 43 (G): CA 46.660 46.660 47.217 -0.557 RESID 43 (G): H 9.310 9.310 7.970 1.340 RESID 44 (F): N 125.000 125.000 119.467 5.533 RESID 44 (F): HA 4.580 4.580 4.364 0.216 RESID 44 (F): CA 57.610 57.610 59.773 -2.163 RESID 44 (F): CB 36.460 36.460 38.916 -2.455 RESID 44 (F): H 8.400 8.400 7.478 0.922 RESID 45 (L): N 116.880 116.880 120.109 -3.229 RESID 45 (L): HA 3.510 3.510 4.001 -0.491 RESID 45 (L): CA 57.240 57.240 57.418 -0.178 RESID 45 (L): CB 41.520 41.520 41.629 -0.109 RESID 45 (L): H 8.550 8.550 7.625 0.925 RESID 46 (D): N 119.260 119.260 118.697 0.563 RESID 46 (D): HA 4.720 4.720 4.543 0.177 RESID 46 (D): CA 55.130 55.130 56.058 -0.928 RESID 46 (D): CB 41.460 41.460 41.261 0.199 RESID 46 (D): H 7.460 7.460 7.769 -0.309 RESID 47 (A): N 124.850 124.850 121.124 3.726 RESID 47 (A): HA 4.540 4.540 4.241 0.299 RESID 47 (A): CA 50.690 50.690 52.671 -1.981 RESID 47 (A): CB 18.790 18.790 18.356 0.434 RESID 47 (A): H 7.620 7.620 7.443 0.177 RESID 48 (Q): N 116.830 116.830 117.312 -0.482 RESID 48 (Q): HA 3.800 3.800 4.131 -0.331 RESID 48 (Q): CA 57.150 57.150 56.803 0.347 RESID 48 (Q): CB 29.810 29.810 29.312 0.498 RESID 48 (Q): H 7.740 7.740 7.395 0.345 RESID 49 (K): N 121.570 121.570 120.877 0.693 RESID 49 (K): HA 4.120 4.120 4.337 -0.217 RESID 49 (K): CA 55.830 55.830 57.111 -1.282 RESID 49 (K): CB 31.050 31.050 33.207 -2.157 RESID 49 (K): H 7.790 7.790 8.326 -0.536 RESID 50 (D): N 118.910 118.910 123.328 -4.418 RESID 50 (D): HA 4.690 4.690 4.785 -0.095 RESID 50 (D): CA 51.830 51.830 53.545 -1.715 RESID 50 (D): CB 39.950 39.950 39.579 0.371 RESID 50 (D): H 7.480 7.480 8.146 -0.666 RESID 51 (V): N 122.060 122.060 122.110 -0.050 RESID 51 (V): HA 3.900 3.900 3.586 0.314 RESID 51 (V): CA 64.730 64.730 65.634 -0.904 RESID 51 (V): CB 31.950 31.950 31.343 0.607 RESID 51 (V): H 7.820 7.820 8.651 -0.831 RESID 52 (D): N 120.090 120.090 119.735 0.355 RESID 52 (D): HA 4.380 4.380 4.277 0.103 RESID 52 (D): CA 57.260 57.260 57.536 -0.276 RESID 52 (D): CB 40.580 40.580 39.991 0.589 RESID 52 (D): H 8.190 8.190 8.500 -0.310 RESID 53 (A): N 122.110 122.110 121.899 0.211 RESID 53 (A): HA 4.040 4.040 4.253 -0.213 RESID 53 (A): CA 54.600 54.600 54.827 -0.227 RESID 53 (A): CB 18.680 18.680 18.818 -0.138 RESID 53 (A): H 7.620 7.620 8.610 -0.990 RESID 54 (V): N 118.070 118.070 118.921 -0.851 RESID 54 (V): HA 3.420 3.420 3.600 -0.180 RESID 54 (V): CA 66.340 66.340 66.541 -0.201 RESID 54 (V): CB 32.010 32.010 31.067 0.943 RESID 54 (V): H 7.380 7.380 7.661 -0.281 RESID 55 (D): N 119.590 119.590 118.301 1.289 RESID 55 (D): HA 4.310 4.310 4.548 -0.238 RESID 55 (D): CA 57.370 57.370 56.580 0.790 RESID 55 (D): CB 40.960 40.960 41.112 -0.152 RESID 55 (D): H 8.500 8.500 8.447 0.053 RESID 56 (K): N 118.010 118.010 120.349 -2.339 RESID 56 (K): HA 3.940 3.940 4.101 -0.161 RESID 56 (K): CA 59.760 59.760 59.213 0.547 RESID 56 (K): CB 32.510 32.510 32.712 -0.203 RESID 56 (K): H 7.970 7.970 7.667 0.303 RESID 57 (V): N 119.390 119.390 120.174 -0.784 RESID 57 (V): HA 3.710 3.710 3.663 0.047 RESID 57 (V): CA 66.040 66.040 66.405 -0.365 RESID 57 (V): CB 32.100 32.100 32.020 0.080 RESID 57 (V): H 7.310 7.310 8.076 -0.766 RESID 58 (M): N 116.040 116.040 116.635 -0.595 RESID 58 (M): HA 4.120 4.120 4.159 -0.039 RESID 58 (M): CA 57.430 57.430 58.154 -0.724 RESID 58 (M): CB 31.260 31.260 31.764 -0.503 RESID 58 (M): H 8.370 8.370 7.501 0.869 RESID 59 (K): N 118.900 118.900 118.073 0.827 RESID 59 (K): HA 4.070 4.070 4.043 0.027 RESID 59 (K): CA 59.130 59.130 58.928 0.202 RESID 59 (K): CB 32.390 32.390 31.984 0.406 RESID 59 (K): H 8.600 8.600 7.791 0.809 RESID 60 (E): N 119.880 119.880 119.701 0.179 RESID 60 (E): HA 4.040 4.040 4.062 -0.022 RESID 60 (E): CA 59.530 59.530 59.309 0.221 RESID 60 (E): CB 28.550 28.550 29.763 -1.213 RESID 60 (E): H 7.430 7.430 7.598 -0.168 RESID 61 (L): N 116.900 116.900 118.374 -1.474 RESID 61 (L): HA 3.940 3.940 4.032 -0.092 RESID 61 (L): CA 57.210 57.210 57.461 -0.251 RESID 61 (L): CB 40.530 40.530 41.589 -1.059 RESID 61 (L): H 7.600 7.600 7.463 0.137 RESID 62 (D): N 115.990 115.990 117.878 -1.888 RESID 62 (D): HA 4.470 4.470 4.289 0.181 RESID 62 (D): CA 56.120 56.120 56.794 -0.674 RESID 62 (D): CB 41.530 41.530 40.927 0.603 RESID 62 (D): H 7.590 7.590 7.924 -0.334 RESID 63 (E): N 118.920 118.920 116.091 2.829 RESID 63 (E): HA 4.110 4.110 4.339 -0.229 RESID 63 (E): CA 58.030 58.030 57.581 0.449 RESID 63 (E): CB 30.000 30.000 29.893 0.107 RESID 63 (E): H 8.120 8.120 7.607 0.513 RESID 64 (N): N 117.750 117.750 118.115 -0.365 RESID 64 (N): HA 5.170 5.170 4.893 0.277 RESID 64 (N): CA 51.870 51.870 53.023 -1.153 RESID 64 (N): CB 38.610 38.610 38.228 0.382 RESID 64 (N): H 7.730 7.730 7.578 0.152 RESID 65 (G): N 107.100 107.100 110.529 -3.429 RESID 65 (G): CA 47.880 47.880 47.265 0.615 RESID 65 (G): H 7.750 7.750 8.023 -0.273 RESID 66 (D): N 115.630 115.630 120.034 -4.404 RESID 66 (D): HA 4.830 4.830 4.755 0.075 RESID 66 (D): CA 54.050 54.050 53.585 0.465 RESID 66 (D): CB 40.560 40.560 41.270 -0.710 RESID 66 (D): H 8.320 8.320 8.249 0.071 RESID 67 (G): N 109.240 109.240 108.061 1.179 RESID 67 (G): CA 44.790 44.790 45.220 -0.430 RESID 67 (G): H 8.260 8.260 7.717 0.543 RESID 68 (E): N 117.540 117.540 117.436 0.104 RESID 68 (E): HA 5.250 5.250 4.517 0.733 RESID 68 (E): CA 54.970 54.970 55.490 -0.520 RESID 68 (E): CB 33.890 33.890 33.389 0.501 RESID 68 (E): H 8.500 8.500 8.009 0.491 RESID 69 (V): N 115.550 115.550 120.647 -5.097 RESID 69 (V): HA 4.960 4.960 4.682 0.278 RESID 69 (V): CA 59.070 59.070 59.174 -0.104 RESID 69 (V): CB 35.010 35.010 35.704 -0.694 RESID 69 (V): H 9.190 9.190 8.935 0.255 RESID 70 (D): N 121.130 121.130 120.615 0.515 RESID 70 (D): HA 5.560 5.560 4.889 0.671 RESID 70 (D): CA 51.000 51.000 52.886 -1.886 RESID 70 (D): CB 42.670 42.670 42.071 0.599 RESID 70 (D): H 8.320 8.320 8.131 0.189 RESID 71 (F): N 119.290 119.290 120.689 -1.399 RESID 71 (F): HA 3.470 3.470 3.922 -0.452 RESID 71 (F): CA 61.460 61.460 62.309 -0.849 RESID 71 (F): CB 40.230 40.230 40.061 0.169 RESID 71 (F): H 9.480 9.480 8.683 0.797 RESID 72 (Q): N 116.810 116.810 118.866 -2.056 RESID 72 (Q): HA 3.410 3.410 3.921 -0.511 RESID 72 (Q): CA 60.650 60.650 59.601 1.049 RESID 72 (Q): CB 28.730 28.730 28.013 0.717 RESID 72 (Q): H 8.140 8.140 8.928 -0.788 RESID 73 (E): N 119.590 119.590 117.410 2.180 RESID 73 (E): HA 3.960 3.960 4.045 -0.085 RESID 73 (E): CA 59.130 59.130 58.809 0.321 RESID 73 (E): CB 30.190 30.190 28.974 1.216 RESID 73 (E): H 8.260 8.260 8.543 -0.283 RESID 74 (Y): N 122.520 122.520 122.295 0.225 RESID 74 (Y): HA 4.330 4.330 4.053 0.277 RESID 74 (Y): CA 60.120 60.120 61.141 -1.021 RESID 74 (Y): CB 36.710 36.710 38.028 -1.318 RESID 74 (Y): H 8.240 8.240 8.051 0.189 RESID 75 (V): N 120.300 120.300 117.349 2.951 RESID 75 (V): HA 2.650 2.650 3.085 -0.435 RESID 75 (V): CA 66.880 66.880 65.797 1.083 RESID 75 (V): CB 30.430 30.430 30.939 -0.509 RESID 75 (V): H 7.980 7.980 7.612 0.368 RESID 76 (V): N 119.180 119.180 120.190 -1.010 RESID 76 (V): HA 3.330 3.330 3.584 -0.254 RESID 76 (V): CA 66.650 66.650 66.039 0.611 RESID 76 (V): CB 31.590 31.590 31.073 0.517 RESID 76 (V): H 7.560 7.560 8.137 -0.577 RESID 77 (L): N 121.440 121.440 120.189 1.251 RESID 77 (L): HA 4.140 4.140 4.048 0.092 RESID 77 (L): CA 58.180 58.180 58.168 0.012 RESID 77 (L): CB 41.950 41.950 41.534 0.416 RESID 77 (L): H 7.740 7.740 7.351 0.389 RESID 78 (V): N 119.220 119.220 115.056 4.164 RESID 78 (V): HA 3.440 3.440 3.406 0.034 RESID 78 (V): CA 67.130 67.130 65.892 1.238 RESID 78 (V): CB 31.310 31.310 31.082 0.228 RESID 78 (V): H 8.320 8.320 7.117 1.203 RESID 79 (A): N 124.780 124.780 121.394 3.386 RESID 79 (A): HA 4.010 4.010 4.112 -0.102 RESID 79 (A): CA 55.860 55.860 53.733 2.127 RESID 79 (A): CB 17.960 17.960 18.421 -0.461 RESID 79 (A): H 9.000 9.000 7.889 1.111 RESID 80 (A): N 121.760 121.760 121.482 0.278 RESID 80 (A): HA 3.920 3.920 4.000 -0.080 RESID 80 (A): CA 55.170 55.170 54.504 0.666 RESID 80 (A): CB 17.480 17.480 18.262 -0.782 RESID 80 (A): H 8.240 8.240 7.428 0.812 RESID 81 (L): N 118.310 118.310 117.657 0.653 RESID 81 (L): HA 3.650 3.650 4.073 -0.423 RESID 81 (L): CA 57.310 57.310 57.417 -0.107 RESID 81 (L): CB 40.650 40.650 41.937 -1.287 RESID 81 (L): H 7.920 7.920 7.437 0.483 RESID 82 (T): N 116.240 116.240 115.409 0.831 RESID 82 (T): HA 3.710 3.710 4.008 -0.298 RESID 82 (T): CA 68.770 68.770 66.207 2.563 RESID 82 (T): CB 67.420 67.420 68.470 -1.050 RESID 82 (T): H 8.120 8.120 7.575 0.545 RESID 83 (V): N 120.000 120.000 111.763 8.237 RESID 83 (V): HA 3.030 3.030 3.769 -0.739 RESID 83 (V): CA 64.950 64.950 61.676 3.273 RESID 83 (V): CB 30.850 30.850 31.395 -0.545 RESID 83 (V): H 7.780 7.780 7.284 0.496 RESID 87 (N): N 124.810 124.810 117.936 6.874 RESID 87 (N): HA 4.230 4.230 4.282 -0.052 RESID 87 (N): CA 56.030 56.030 53.617 2.413 RESID 87 (N): CB 38.270 38.270 38.283 -0.013 RESID 87 (N): H 9.130 9.130 7.677 1.453 RESID 88 (F): N 120.680 120.680 116.254 4.426 RESID 88 (F): HA 4.090 4.090 4.115 -0.025 RESID 88 (F): CA 60.830 60.830 59.398 1.432 RESID 88 (F): CB 39.310 39.310 38.882 0.428 RESID 88 (F): H 8.650 8.650 7.707 0.943 RESID 89 (F): N 112.580 112.580 114.878 -2.298 RESID 89 (F): HA 3.800 3.800 4.679 -0.879 RESID 89 (F): CA 58.910 58.910 57.888 1.022 RESID 89 (F): CB 38.880 38.880 40.862 -1.982 RESID 89 (F): H 7.410 7.410 7.562 -0.152 RESID 90 (W): N 118.690 118.690 122.499 -3.809 RESID 90 (W): HA 4.590 4.590 4.690 -0.100 RESID 90 (W): CA 56.300 56.300 56.683 -0.383 RESID 90 (W): CB 31.180 31.180 27.636 3.544 RESID 90 (W): H 7.370 7.370 8.359 -0.989 RESID 91 (E): N 121.380 121.380 119.951 1.429 RESID 91 (E): HA 4.340 4.340 4.389 -0.049 RESID 91 (E): CA 56.470 56.470 56.290 0.180 RESID 91 (E): CB 30.430 30.430 30.611 -0.181 RESID 91 (E): H 7.820 7.820 8.088 -0.268 RESID 92 (N): N 120.640 120.640 122.599 -1.959 RESID 92 (N): HA 4.800 4.800 4.734 0.066 RESID 92 (N): CA 53.540 53.540 54.040 -0.500 RESID 92 (N): CB 38.980 38.980 38.956 0.024 RESID 92 (N): H 8.560 8.560 8.520 0.040 N HA C CA CB H RESID 3 (E): 0.402 0.063 ----- 1.156 -0.653 0.397 RESID 4 (L): 6.459 -0.167 ----- 0.379 1.207 1.070 RESID 5 (E): -1.592 -0.744 ----- 0.147 -0.125 0.144 RESID 6 (T): 0.069 -0.004 ----- 1.077 0.012 0.733 RESID 7 (A): 0.563 0.242 ----- 0.477 -0.336 0.846 RESID 8 (M): -1.232 0.668 ----- 0.109 -1.685 0.430 RESID 9 (E): 1.423 0.065 ----- 0.153 -0.469 0.935 RESID 10 (T): 5.913 -0.195 ----- 1.484 -1.070 0.564 RESID 11 (L): -1.071 -0.263 ----- 2.045 0.816 0.822 RESID 12 (I): 2.475 -0.303 ----- 0.502 1.064 0.641 RESID 13 (N): 2.174 -0.086 ----- 0.538 -0.568 0.919 RESID 14 (V): 2.394 0.156 ----- 0.283 0.175 1.489 RESID 15 (F): 0.878 -0.346 ----- 1.270 0.214 0.228 RESID 16 (H): -0.830 0.892 ----- -1.782 0.388 1.114 RESID 17 (A): -1.784 -0.055 ----- 0.183 -0.927 0.228 RESID 18 (H): -1.245 -0.316 ----- 1.848 -0.152 -0.188 RESID 19 (S): ----- 0.244 ----- 0.620 -2.360 ----- RESID 20 (G): -6.821 ----- ----- -0.220 ----- 0.154 RESID 21 (K): -2.988 -0.319 ----- 1.451 -0.073 -0.511 RESID 22 (E): -3.480 0.101 ----- -1.519 0.850 -0.865 RESID 23 (G): -0.104 ----- ----- 0.936 ----- -0.323 RESID 24 (D): 1.392 -0.403 ----- -0.208 0.532 0.093 RESID 25 (K): 0.292 -0.170 ----- -2.196 -0.879 -0.366 RESID 26 (Y): 2.130 0.641 ----- -2.884 -0.344 -0.277 RESID 27 (K): 1.285 0.588 ----- -0.353 1.306 0.336 RESID 28 (L): -0.756 0.014 ----- -1.222 0.512 0.742 RESID 29 (S): 2.798 0.508 ----- -0.317 0.394 0.268 RESID 30 (K): 1.255 -0.305 ----- 1.961 -0.764 0.132 RESID 31 (K): 0.409 0.246 ----- -0.139 0.841 0.637 RESID 32 (E): 2.182 -0.059 ----- 0.067 0.050 -0.750 RESID 33 (L): 0.123 -0.134 ----- -0.236 -1.582 0.639 RESID 34 (K): 0.952 -0.259 ----- 0.306 -0.335 0.401 RESID 35 (E): -0.950 -0.011 ----- 0.849 -0.663 -0.303 RESID 36 (L): 2.086 -0.230 ----- 1.255 0.814 0.936 RESID 37 (L): 5.070 -0.560 ----- 0.399 0.209 1.100 RESID 38 (Q): -4.171 -0.358 ----- 0.297 0.310 0.142 RESID 39 (T): -5.781 0.057 ----- -0.846 0.723 -0.004 RESID 40 (E): -2.866 0.469 ----- -1.885 0.173 1.257 RESID 41 (L): -0.417 0.543 ----- -0.718 0.699 -0.077 RESID 42 (S): -3.912 -0.526 ----- 1.121 -0.282 -0.751 RESID 43 (G): 4.873 ----- ----- -0.557 ----- 1.340 RESID 44 (F): 5.533 0.216 ----- -2.163 -2.455 0.922 RESID 45 (L): -3.229 -0.491 ----- -0.178 -0.109 0.925 RESID 46 (D): 0.563 0.177 ----- -0.928 0.199 -0.309 RESID 47 (A): 3.726 0.299 ----- -1.981 0.434 0.177 RESID 48 (Q): -0.482 -0.331 ----- 0.347 0.498 0.345 RESID 49 (K): 0.693 -0.217 ----- -1.282 -2.157 -0.536 RESID 50 (D): -4.418 -0.095 ----- -1.715 0.371 -0.666 RESID 51 (V): -0.050 0.314 ----- -0.904 0.607 -0.831 RESID 52 (D): 0.355 0.103 ----- -0.276 0.589 -0.310 RESID 53 (A): 0.211 -0.213 ----- -0.227 -0.138 -0.990 RESID 54 (V): -0.851 -0.180 ----- -0.201 0.943 -0.281 RESID 55 (D): 1.289 -0.238 ----- 0.790 -0.152 0.053 RESID 56 (K): -2.339 -0.161 ----- 0.547 -0.203 0.303 RESID 57 (V): -0.784 0.047 ----- -0.365 0.080 -0.766 RESID 58 (M): -0.595 -0.039 ----- -0.724 -0.503 0.869 RESID 59 (K): 0.827 0.027 ----- 0.202 0.406 0.809 RESID 60 (E): 0.179 -0.022 ----- 0.221 -1.213 -0.168 RESID 61 (L): -1.474 -0.092 ----- -0.251 -1.059 0.137 RESID 62 (D): -1.888 0.181 ----- -0.674 0.603 -0.334 RESID 63 (E): 2.829 -0.229 ----- 0.449 0.107 0.513 RESID 64 (N): -0.365 0.277 ----- -1.153 0.382 0.152 RESID 65 (G): -3.429 ----- ----- 0.615 ----- -0.273 RESID 66 (D): -4.404 0.075 ----- 0.465 -0.710 0.071 RESID 67 (G): 1.179 ----- ----- -0.430 ----- 0.543 RESID 68 (E): 0.104 0.733 ----- -0.520 0.501 0.491 RESID 69 (V): -5.097 0.278 ----- -0.104 -0.694 0.255 RESID 70 (D): 0.515 0.671 ----- -1.886 0.599 0.189 RESID 71 (F): -1.399 -0.452 ----- -0.849 0.169 0.797 RESID 72 (Q): -2.056 -0.511 ----- 1.049 0.717 -0.788 RESID 73 (E): 2.180 -0.085 ----- 0.321 1.216 -0.283 RESID 74 (Y): 0.225 0.277 ----- -1.021 -1.318 0.189 RESID 75 (V): 2.951 -0.435 ----- 1.083 -0.509 0.368 RESID 76 (V): -1.010 -0.254 ----- 0.611 0.517 -0.577 RESID 77 (L): 1.251 0.092 ----- 0.012 0.416 0.389 RESID 78 (V): 4.164 0.034 ----- 1.238 0.228 1.203 RESID 79 (A): 3.386 -0.102 ----- 2.127 -0.461 1.111 RESID 80 (A): 0.278 -0.080 ----- 0.666 -0.782 0.812 RESID 81 (L): 0.653 -0.423 ----- -0.107 -1.287 0.483 RESID 82 (T): 0.831 -0.298 ----- 2.563 -1.050 0.545 RESID 83 (V): 8.237 -0.739 ----- 3.273 -0.545 0.496 RESID 87 (N): 6.874 -0.052 ----- 2.413 -0.013 1.453 RESID 88 (F): 4.426 -0.025 ----- 1.432 0.428 0.943 RESID 89 (F): -2.298 -0.879 ----- 1.022 -1.982 -0.152 RESID 90 (W): -3.809 -0.100 ----- -0.383 3.544 -0.989 RESID 91 (E): 1.429 -0.049 ----- 0.180 -0.181 -0.268 RESID 92 (N): -1.959 0.066 ----- -0.500 0.024 0.040 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 87 Average Difference: -0.269 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 93 Average Difference: 0.004 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 88 Average Difference: -0.092 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 83 Average Difference: 0.066 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 87 Average Difference: -0.258 +/- 0.615 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.720 118.720 117.337 1.383 RESID 2 (S): HA 4.690 4.690 4.719 -0.029 RESID 2 (S): CA 57.270 57.270 57.579 -0.309 RESID 2 (S): CB 65.140 65.140 65.423 -0.283 RESID 2 (S): H 9.270 9.270 8.468 0.802 RESID 3 (E): N 122.920 122.920 120.488 2.432 RESID 3 (E): HA 4.120 4.120 4.063 0.057 RESID 3 (E): CA 60.490 60.490 59.460 1.030 RESID 3 (E): CB 28.970 28.970 29.247 -0.277 RESID 3 (E): H 9.260 9.260 8.934 0.326 RESID 4 (L): N 121.140 121.140 116.251 4.889 RESID 4 (L): HA 4.040 4.040 4.179 -0.139 RESID 4 (L): CA 58.060 58.060 57.953 0.107 RESID 4 (L): CB 42.190 42.190 41.062 1.128 RESID 4 (L): H 8.920 8.920 7.951 0.969 RESID 5 (E): N 118.710 118.710 119.933 -1.223 RESID 5 (E): HA 3.280 3.280 4.072 -0.792 RESID 5 (E): CA 59.670 59.670 59.304 0.366 RESID 5 (E): CB 29.150 29.150 29.623 -0.473 RESID 5 (E): H 7.880 7.880 7.634 0.246 RESID 6 (T): N 116.050 116.050 116.483 -0.433 RESID 6 (T): HA 4.020 4.020 4.008 0.012 RESID 6 (T): CA 66.580 66.580 66.081 0.499 RESID 6 (T): CB 68.620 68.620 68.750 -0.130 RESID 6 (T): H 8.440 8.440 7.893 0.547 RESID 7 (A): N 125.840 125.840 125.014 0.826 RESID 7 (A): HA 4.280 4.280 4.044 0.236 RESID 7 (A): CA 55.600 55.600 55.133 0.467 RESID 7 (A): CB 18.070 18.070 18.337 -0.267 RESID 7 (A): H 8.320 8.320 8.147 0.173 RESID 8 (M): N 115.330 115.330 117.478 -2.148 RESID 8 (M): HA 4.860 4.860 4.188 0.672 RESID 8 (M): CA 56.510 56.510 56.860 -0.350 RESID 8 (M): CB 28.930 28.930 30.754 -1.824 RESID 8 (M): H 8.150 8.150 7.679 0.471 RESID 9 (E): N 120.410 120.410 119.341 1.069 RESID 9 (E): HA 4.160 4.160 4.045 0.116 RESID 9 (E): CA 59.950 59.950 59.642 0.308 RESID 9 (E): CB 28.820 28.820 29.259 -0.439 RESID 9 (E): H 8.760 8.760 7.864 0.896 RESID 10 (T): N 118.820 118.820 111.471 7.349 RESID 10 (T): HA 4.130 4.130 4.368 -0.238 RESID 10 (T): CA 67.180 67.180 65.102 2.078 RESID 10 (T): CB 67.770 67.770 68.947 -1.177 RESID 10 (T): H 8.510 8.510 7.991 0.519 RESID 11 (L): N 121.840 121.840 122.713 -0.873 RESID 11 (L): HA 4.080 4.080 4.306 -0.226 RESID 11 (L): CA 60.250 60.250 57.865 2.385 RESID 11 (L): CB 41.900 41.900 41.307 0.593 RESID 11 (L): H 8.380 8.380 7.397 0.983 RESID 12 (I): N 121.310 121.310 118.526 2.784 RESID 12 (I): HA 3.540 3.540 3.657 -0.117 RESID 12 (I): CA 66.120 66.120 65.520 0.600 RESID 12 (I): CB 38.340 38.340 37.084 1.256 RESID 12 (I): H 8.520 8.520 7.988 0.532 RESID 13 (N): N 120.570 120.570 118.441 2.129 RESID 13 (N): HA 4.370 4.370 4.435 -0.065 RESID 13 (N): CA 56.540 56.540 56.178 0.362 RESID 13 (N): CB 37.910 37.910 38.394 -0.484 RESID 13 (N): H 8.700 8.700 7.761 0.939 RESID 14 (V): N 122.040 122.040 120.038 2.002 RESID 14 (V): HA 3.880 3.880 3.756 0.124 RESID 14 (V): CA 66.510 66.510 65.421 1.089 RESID 14 (V): CB 31.820 31.820 31.119 0.702 RESID 14 (V): H 8.900 8.900 7.456 1.444 RESID 15 (F): N 120.410 120.410 120.545 -0.135 RESID 15 (F): HA 3.580 3.580 3.826 -0.246 RESID 15 (F): CA 62.380 62.380 61.472 0.908 RESID 15 (F): CB 39.430 39.430 39.220 0.210 RESID 15 (F): H 7.490 7.490 7.398 0.092 RESID 16 (H): N 118.200 118.200 117.356 0.844 RESID 16 (H): HA 5.220 5.220 4.325 0.895 RESID 16 (H): CA 55.330 55.330 57.588 -2.258 RESID 16 (H): CB 30.180 30.180 29.999 0.181 RESID 16 (H): H 9.280 9.280 8.121 1.159 RESID 17 (A): N 121.060 121.060 124.264 -3.204 RESID 17 (A): HA 3.830 3.830 3.837 -0.007 RESID 17 (A): CA 54.430 54.430 54.381 0.049 RESID 17 (A): CB 17.530 17.530 18.512 -0.981 RESID 17 (A): H 8.180 8.180 7.850 0.330 RESID 18 (H): N 112.580 112.580 116.058 -3.478 RESID 18 (H): HA 4.380 4.380 4.674 -0.294 RESID 18 (H): CA 56.430 56.430 54.939 1.491 RESID 18 (H): CB 30.950 30.950 29.375 1.575 RESID 18 (H): H 7.410 7.410 7.673 -0.263 RESID 19 (S): HA 4.100 4.100 4.080 0.020 RESID 19 (S): CA 60.250 60.250 59.414 0.836 RESID 19 (S): CB 61.700 61.700 64.342 -2.642 RESID 20 (G): N 106.830 106.830 115.518 -8.688 RESID 20 (G): CA 45.150 45.150 45.347 -0.197 RESID 20 (G): H 8.260 8.260 8.268 -0.008 RESID 21 (K): N 120.310 120.310 122.744 -2.434 RESID 21 (K): HA 3.970 3.970 4.387 -0.417 RESID 21 (K): CA 58.500 58.500 56.461 2.039 RESID 21 (K): CB 32.700 32.700 32.919 -0.219 RESID 21 (K): H 7.670 7.670 8.190 -0.520 RESID 22 (E): N 117.240 117.240 121.102 -3.862 RESID 22 (E): HA 4.430 4.430 4.232 0.198 RESID 22 (E): CA 55.320 55.320 57.699 -2.379 RESID 22 (E): CB 31.150 31.150 30.422 0.727 RESID 22 (E): H 7.870 7.870 8.653 -0.783 RESID 23 (G): N 107.910 107.910 107.192 0.718 RESID 23 (G): CA 45.860 45.860 44.819 1.041 RESID 23 (G): H 8.110 8.110 8.519 -0.409 RESID 24 (D): N 122.900 122.900 121.484 1.416 RESID 24 (D): HA 4.550 4.550 4.977 -0.427 RESID 24 (D): CA 53.490 53.490 52.336 1.154 RESID 24 (D): CB 42.360 42.360 40.765 1.595 RESID 24 (D): H 8.180 8.180 7.990 0.190 RESID 25 (K): N 124.810 124.810 123.640 1.170 RESID 25 (K): HA 4.090 4.090 4.132 -0.042 RESID 25 (K): CA 57.380 57.380 59.044 -1.664 RESID 25 (K): CB 31.950 31.950 32.661 -0.711 RESID 25 (K): H 8.440 8.440 8.893 -0.453 RESID 26 (Y): N 117.200 117.200 116.119 1.081 RESID 26 (Y): HA 5.120 5.120 4.413 0.707 RESID 26 (Y): CA 57.350 57.350 59.928 -2.578 RESID 26 (Y): CB 37.670 37.670 37.893 -0.223 RESID 26 (Y): H 8.490 8.490 8.454 0.036 RESID 27 (K): N 118.320 118.320 115.946 2.374 RESID 27 (K): HA 5.480 5.480 4.971 0.509 RESID 27 (K): CA 53.760 53.760 53.954 -0.194 RESID 27 (K): CB 37.420 37.420 36.782 0.638 RESID 27 (K): H 7.870 7.870 7.686 0.184 RESID 28 (L): N 121.530 121.530 120.977 0.553 RESID 28 (L): HA 4.720 4.720 4.674 0.046 RESID 28 (L): CA 52.720 52.720 54.079 -1.359 RESID 28 (L): CB 46.380 46.380 45.584 0.796 RESID 28 (L): H 8.840 8.840 8.088 0.752 RESID 29 (S): N 120.620 120.620 115.966 4.654 RESID 29 (S): HA 5.040 5.040 4.555 0.485 RESID 29 (S): CA 57.850 57.850 59.287 -1.437 RESID 29 (S): CB 64.240 64.240 64.269 -0.029 RESID 29 (S): H 8.940 8.940 8.606 0.334 RESID 30 (K): N 124.390 124.390 122.847 1.543 RESID 30 (K): HA 3.860 3.860 4.151 -0.291 RESID 30 (K): CA 61.460 61.460 60.160 1.300 RESID 30 (K): CB 31.820 31.820 32.672 -0.852 RESID 30 (K): H 8.810 8.810 8.829 -0.019 RESID 31 (K): N 120.250 120.250 119.172 1.078 RESID 31 (K): HA 4.170 4.170 3.892 0.278 RESID 31 (K): CA 59.290 59.290 59.951 -0.661 RESID 31 (K): CB 32.470 32.470 31.743 0.727 RESID 31 (K): H 8.740 8.740 7.566 1.174 RESID 32 (E): N 121.570 121.570 118.876 2.694 RESID 32 (E): HA 4.080 4.080 4.135 -0.055 RESID 32 (E): CA 58.280 58.280 58.440 -0.160 RESID 32 (E): CB 29.240 29.240 28.984 0.256 RESID 32 (E): H 7.790 7.790 8.551 -0.761 RESID 33 (L): N 121.720 121.720 121.664 0.056 RESID 33 (L): HA 4.000 4.000 4.126 -0.126 RESID 33 (L): CA 57.190 57.190 57.309 -0.119 RESID 33 (L): CB 40.480 40.480 42.054 -1.574 RESID 33 (L): H 8.890 8.890 8.160 0.730 RESID 34 (K): N 120.420 120.420 119.597 0.823 RESID 34 (K): HA 3.620 3.620 3.821 -0.201 RESID 34 (K): CA 60.840 60.840 60.657 0.183 RESID 34 (K): CB 31.750 31.750 32.058 -0.308 RESID 34 (K): H 8.420 8.420 8.286 0.134 RESID 35 (E): N 117.260 117.260 118.722 -1.462 RESID 35 (E): HA 4.070 4.070 4.027 0.043 RESID 35 (E): CA 59.250 59.250 58.962 0.288 RESID 35 (E): CB 29.050 29.050 29.701 -0.651 RESID 35 (E): H 7.220 7.220 7.519 -0.299 RESID 36 (L): N 122.740 122.740 121.235 1.505 RESID 36 (L): HA 3.730 3.730 3.795 -0.065 RESID 36 (L): CA 59.220 59.220 58.174 1.046 RESID 36 (L): CB 42.200 42.200 41.382 0.818 RESID 36 (L): H 8.330 8.330 7.487 0.843 RESID 37 (L): N 120.360 120.360 115.082 5.278 RESID 37 (L): HA 3.680 3.680 4.257 -0.577 RESID 37 (L): CA 58.270 58.270 57.830 0.440 RESID 37 (L): CB 41.500 41.500 41.269 0.231 RESID 37 (L): H 8.790 8.790 7.581 1.209 RESID 38 (Q): N 113.560 113.560 118.308 -4.748 RESID 38 (Q): HA 3.720 3.720 4.037 -0.317 RESID 38 (Q): CA 58.680 58.680 58.471 0.209 RESID 38 (Q): CB 28.760 28.760 28.418 0.342 RESID 38 (Q): H 8.100 8.100 8.269 -0.169 RESID 39 (T): N 109.810 109.810 115.347 -5.537 RESID 39 (T): HA 4.280 4.280 4.183 0.097 RESID 39 (T): CA 64.510 64.510 65.686 -1.176 RESID 39 (T): CB 69.740 69.740 68.913 0.827 RESID 39 (T): H 7.690 7.690 7.921 -0.231 RESID 40 (E): N 118.480 118.480 121.120 -2.640 RESID 40 (E): HA 4.730 4.730 4.277 0.453 RESID 40 (E): CA 56.690 56.690 58.344 -1.654 RESID 40 (E): CB 30.090 30.090 29.979 0.111 RESID 40 (E): H 9.000 9.000 7.737 1.263 RESID 41 (L): N 120.000 120.000 120.788 -0.788 RESID 41 (L): HA 5.150 5.150 4.603 0.547 RESID 41 (L): CA 53.240 53.240 54.152 -0.912 RESID 41 (L): CB 42.250 42.250 41.750 0.500 RESID 41 (L): H 7.890 7.890 8.287 -0.397 RESID 42 (S): N 112.560 112.560 116.484 -3.924 RESID 42 (S): HA 3.840 3.840 4.427 -0.587 RESID 42 (S): CA 61.610 61.610 59.519 2.091 RESID 42 (S): CB 62.780 62.780 62.746 0.034 RESID 42 (S): H 6.890 6.890 7.800 -0.910 RESID 43 (G): N 114.540 114.540 109.395 5.145 RESID 43 (G): CA 46.660 46.660 47.343 -0.683 RESID 43 (G): H 9.310 9.310 7.808 1.502 RESID 44 (F): N 125.000 125.000 118.980 6.020 RESID 44 (F): HA 4.580 4.580 4.477 0.103 RESID 44 (F): CA 57.610 57.610 59.468 -1.857 RESID 44 (F): CB 36.460 36.460 38.776 -2.316 RESID 44 (F): H 8.400 8.400 7.470 0.930 RESID 45 (L): N 116.880 116.880 120.763 -3.883 RESID 45 (L): HA 3.510 3.510 4.004 -0.494 RESID 45 (L): CA 57.240 57.240 57.316 -0.076 RESID 45 (L): CB 41.520 41.520 41.881 -0.361 RESID 45 (L): H 8.550 8.550 7.868 0.682 RESID 46 (D): N 119.260 119.260 120.095 -0.835 RESID 46 (D): HA 4.720 4.720 4.421 0.299 RESID 46 (D): CA 55.130 55.130 56.661 -1.531 RESID 46 (D): CB 41.460 41.460 41.260 0.200 RESID 46 (D): H 7.460 7.460 7.917 -0.457 RESID 47 (A): N 124.850 124.850 121.087 3.763 RESID 47 (A): HA 4.540 4.540 4.327 0.213 RESID 47 (A): CA 50.690 50.690 51.904 -1.214 RESID 47 (A): CB 18.790 18.790 17.794 0.996 RESID 47 (A): H 7.620 7.620 7.503 0.117 RESID 48 (Q): N 116.830 116.830 117.288 -0.458 RESID 48 (Q): HA 3.800 3.800 4.132 -0.332 RESID 48 (Q): CA 57.150 57.150 56.798 0.352 RESID 48 (Q): CB 29.810 29.810 29.022 0.788 RESID 48 (Q): H 7.740 7.740 7.265 0.475 RESID 49 (K): N 121.570 121.570 121.981 -0.411 RESID 49 (K): HA 4.120 4.120 4.495 -0.375 RESID 49 (K): CA 55.830 55.830 56.892 -1.062 RESID 49 (K): CB 31.050 31.050 34.764 -3.714 RESID 49 (K): H 7.790 7.790 8.407 -0.617 RESID 50 (D): N 118.910 118.910 123.128 -4.218 RESID 50 (D): HA 4.690 4.690 4.685 0.005 RESID 50 (D): CA 51.830 51.830 53.719 -1.889 RESID 50 (D): CB 39.950 39.950 39.198 0.752 RESID 50 (D): H 7.480 7.480 8.153 -0.673 RESID 51 (V): N 122.060 122.060 122.268 -0.208 RESID 51 (V): HA 3.900 3.900 3.616 0.284 RESID 51 (V): CA 64.730 64.730 64.962 -0.231 RESID 51 (V): CB 31.950 31.950 31.640 0.310 RESID 51 (V): H 7.820 7.820 8.832 -1.012 RESID 52 (D): N 120.090 120.090 120.384 -0.294 RESID 52 (D): HA 4.380 4.380 4.511 -0.131 RESID 52 (D): CA 57.260 57.260 57.019 0.241 RESID 52 (D): CB 40.580 40.580 40.297 0.283 RESID 52 (D): H 8.190 8.190 7.830 0.360 RESID 53 (A): N 122.110 122.110 123.114 -1.004 RESID 53 (A): HA 4.040 4.040 4.321 -0.281 RESID 53 (A): CA 54.600 54.600 54.905 -0.305 RESID 53 (A): CB 18.680 18.680 18.542 0.138 RESID 53 (A): H 7.620 7.620 8.171 -0.551 RESID 54 (V): N 118.070 118.070 117.873 0.197 RESID 54 (V): HA 3.420 3.420 3.589 -0.169 RESID 54 (V): CA 66.340 66.340 65.938 0.402 RESID 54 (V): CB 32.010 32.010 31.656 0.354 RESID 54 (V): H 7.380 7.380 7.775 -0.395 RESID 55 (D): N 119.590 119.590 119.031 0.559 RESID 55 (D): HA 4.310 4.310 4.507 -0.197 RESID 55 (D): CA 57.370 57.370 56.772 0.598 RESID 55 (D): CB 40.960 40.960 40.805 0.155 RESID 55 (D): H 8.500 8.500 7.639 0.861 RESID 56 (K): N 118.010 118.010 120.671 -2.661 RESID 56 (K): HA 3.940 3.940 3.960 -0.020 RESID 56 (K): CA 59.760 59.760 59.396 0.364 RESID 56 (K): CB 32.510 32.510 32.518 -0.008 RESID 56 (K): H 7.970 7.970 7.702 0.268 RESID 57 (V): N 119.390 119.390 119.052 0.338 RESID 57 (V): HA 3.710 3.710 3.728 -0.018 RESID 57 (V): CA 66.040 66.040 65.801 0.239 RESID 57 (V): CB 32.100 32.100 31.965 0.135 RESID 57 (V): H 7.310 7.310 8.175 -0.865 RESID 58 (M): N 116.040 116.040 117.775 -1.735 RESID 58 (M): HA 4.120 4.120 3.996 0.124 RESID 58 (M): CA 57.430 57.430 58.860 -1.430 RESID 58 (M): CB 31.260 31.260 32.131 -0.871 RESID 58 (M): H 8.370 8.370 7.603 0.767 RESID 59 (K): N 118.900 118.900 119.858 -0.958 RESID 59 (K): HA 4.070 4.070 4.006 0.064 RESID 59 (K): CA 59.130 59.130 59.980 -0.850 RESID 59 (K): CB 32.390 32.390 32.347 0.043 RESID 59 (K): H 8.600 8.600 8.163 0.437 RESID 60 (E): N 119.880 119.880 119.505 0.375 RESID 60 (E): HA 4.040 4.040 4.036 0.004 RESID 60 (E): CA 59.530 59.530 59.157 0.373 RESID 60 (E): CB 28.550 28.550 29.005 -0.455 RESID 60 (E): H 7.430 7.430 7.835 -0.405 RESID 61 (L): N 116.900 116.900 118.053 -1.153 RESID 61 (L): HA 3.940 3.940 4.136 -0.196 RESID 61 (L): CA 57.210 57.210 57.618 -0.408 RESID 61 (L): CB 40.530 40.530 41.526 -0.996 RESID 61 (L): H 7.600 7.600 7.450 0.150 RESID 62 (D): N 115.990 115.990 118.892 -2.902 RESID 62 (D): HA 4.470 4.470 4.405 0.065 RESID 62 (D): CA 56.120 56.120 57.029 -0.909 RESID 62 (D): CB 41.530 41.530 41.403 0.127 RESID 62 (D): H 7.590 7.590 7.757 -0.167 RESID 63 (E): N 118.920 118.920 117.968 0.952 RESID 63 (E): HA 4.110 4.110 4.316 -0.206 RESID 63 (E): CA 58.030 58.030 57.893 0.137 RESID 63 (E): CB 30.000 30.000 29.924 0.076 RESID 63 (E): H 8.120 8.120 7.822 0.298 RESID 64 (N): N 117.750 117.750 118.823 -1.073 RESID 64 (N): HA 5.170 5.170 4.960 0.210 RESID 64 (N): CA 51.870 51.870 52.391 -0.521 RESID 64 (N): CB 38.610 38.610 38.489 0.121 RESID 64 (N): H 7.730 7.730 8.060 -0.330 RESID 65 (G): N 107.100 107.100 108.337 -1.237 RESID 65 (G): CA 47.880 47.880 45.888 1.992 RESID 65 (G): H 7.750 7.750 7.794 -0.044 RESID 66 (D): N 115.630 115.630 120.315 -4.685 RESID 66 (D): HA 4.830 4.830 4.786 0.044 RESID 66 (D): CA 54.050 54.050 53.954 0.096 RESID 66 (D): CB 40.560 40.560 40.665 -0.105 RESID 66 (D): H 8.320 8.320 7.924 0.396 RESID 67 (G): N 109.240 109.240 109.016 0.224 RESID 67 (G): CA 44.790 44.790 44.873 -0.083 RESID 67 (G): H 8.260 8.260 7.706 0.554 RESID 68 (E): N 117.540 117.540 118.062 -0.522 RESID 68 (E): HA 5.250 5.250 4.682 0.568 RESID 68 (E): CA 54.970 54.970 55.558 -0.588 RESID 68 (E): CB 33.890 33.890 33.517 0.373 RESID 68 (E): H 8.500 8.500 8.222 0.278 RESID 69 (V): N 115.550 115.550 117.438 -1.888 RESID 69 (V): HA 4.960 4.960 4.571 0.389 RESID 69 (V): CA 59.070 59.070 59.761 -0.691 RESID 69 (V): CB 35.010 35.010 35.196 -0.186 RESID 69 (V): H 9.190 9.190 8.437 0.753 RESID 70 (D): N 121.130 121.130 119.652 1.478 RESID 70 (D): HA 5.560 5.560 5.001 0.559 RESID 70 (D): CA 51.000 51.000 52.937 -1.937 RESID 70 (D): CB 42.670 42.670 42.036 0.634 RESID 70 (D): H 8.320 8.320 8.193 0.127 RESID 71 (F): N 119.290 119.290 120.207 -0.917 RESID 71 (F): HA 3.470 3.470 3.992 -0.522 RESID 71 (F): CA 61.460 61.460 61.675 -0.215 RESID 71 (F): CB 40.230 40.230 39.252 0.978 RESID 71 (F): H 9.480 9.480 8.460 1.020 RESID 72 (Q): N 116.810 116.810 118.466 -1.656 RESID 72 (Q): HA 3.410 3.410 3.809 -0.399 RESID 72 (Q): CA 60.650 60.650 59.500 1.150 RESID 72 (Q): CB 28.730 28.730 28.180 0.550 RESID 72 (Q): H 8.140 8.140 8.625 -0.485 RESID 73 (E): N 119.590 119.590 118.896 0.694 RESID 73 (E): HA 3.960 3.960 4.048 -0.088 RESID 73 (E): CA 59.130 59.130 58.838 0.292 RESID 73 (E): CB 30.190 30.190 29.321 0.869 RESID 73 (E): H 8.260 8.260 8.867 -0.607 RESID 74 (Y): N 122.520 122.520 122.270 0.250 RESID 74 (Y): HA 4.330 4.330 4.102 0.228 RESID 74 (Y): CA 60.120 60.120 61.199 -1.079 RESID 74 (Y): CB 36.710 36.710 38.389 -1.679 RESID 74 (Y): H 8.240 8.240 8.170 0.070 RESID 75 (V): N 120.300 120.300 116.952 3.348 RESID 75 (V): HA 2.650 2.650 3.189 -0.539 RESID 75 (V): CA 66.880 66.880 65.916 0.964 RESID 75 (V): CB 30.430 30.430 30.477 -0.047 RESID 75 (V): H 7.980 7.980 7.918 0.062 RESID 76 (V): N 119.180 119.180 119.256 -0.076 RESID 76 (V): HA 3.330 3.330 3.651 -0.321 RESID 76 (V): CA 66.650 66.650 66.050 0.600 RESID 76 (V): CB 31.590 31.590 31.120 0.470 RESID 76 (V): H 7.560 7.560 8.217 -0.657 RESID 77 (L): N 121.440 121.440 119.200 2.240 RESID 77 (L): HA 4.140 4.140 4.023 0.117 RESID 77 (L): CA 58.180 58.180 57.374 0.806 RESID 77 (L): CB 41.950 41.950 41.959 -0.009 RESID 77 (L): H 7.740 7.740 7.069 0.671 RESID 78 (V): N 119.220 119.220 116.096 3.124 RESID 78 (V): HA 3.440 3.440 3.423 0.017 RESID 78 (V): CA 67.130 67.130 65.782 1.348 RESID 78 (V): CB 31.310 31.310 31.042 0.268 RESID 78 (V): H 8.320 8.320 7.165 1.155 RESID 79 (A): N 124.780 124.780 120.313 4.467 RESID 79 (A): HA 4.010 4.010 4.090 -0.080 RESID 79 (A): CA 55.860 55.860 53.866 1.994 RESID 79 (A): CB 17.960 17.960 18.242 -0.283 RESID 79 (A): H 9.000 9.000 7.863 1.137 RESID 80 (A): N 121.760 121.760 121.234 0.526 RESID 80 (A): HA 3.920 3.920 3.966 -0.046 RESID 80 (A): CA 55.170 55.170 54.489 0.681 RESID 80 (A): CB 17.480 17.480 18.147 -0.667 RESID 80 (A): H 8.240 8.240 7.401 0.839 RESID 81 (L): N 118.310 118.310 117.656 0.654 RESID 81 (L): HA 3.650 3.650 4.052 -0.402 RESID 81 (L): CA 57.310 57.310 57.266 0.044 RESID 81 (L): CB 40.650 40.650 41.910 -1.260 RESID 81 (L): H 7.920 7.920 7.369 0.551 RESID 82 (T): N 116.240 116.240 115.941 0.299 RESID 82 (T): HA 3.710 3.710 3.941 -0.231 RESID 82 (T): CA 68.770 68.770 66.546 2.224 RESID 82 (T): CB 67.420 67.420 68.404 -0.984 RESID 82 (T): H 8.120 8.120 7.549 0.571 RESID 83 (V): N 120.000 120.000 111.998 8.002 RESID 83 (V): HA 3.030 3.030 3.627 -0.597 RESID 83 (V): CA 64.950 64.950 61.580 3.370 RESID 83 (V): CB 30.850 30.850 31.244 -0.394 RESID 83 (V): H 7.780 7.780 7.237 0.543 RESID 87 (N): N 124.810 124.810 117.820 6.990 RESID 87 (N): HA 4.230 4.230 4.281 -0.051 RESID 87 (N): CA 56.030 56.030 54.170 1.860 RESID 87 (N): CB 38.270 38.270 38.209 0.061 RESID 87 (N): H 9.130 9.130 7.912 1.218 RESID 88 (F): N 120.680 120.680 116.134 4.546 RESID 88 (F): HA 4.090 4.090 4.266 -0.176 RESID 88 (F): CA 60.830 60.830 59.794 1.036 RESID 88 (F): CB 39.310 39.310 39.092 0.218 RESID 88 (F): H 8.650 8.650 7.786 0.864 RESID 89 (F): N 112.580 112.580 115.316 -2.736 RESID 89 (F): HA 3.800 3.800 4.712 -0.912 RESID 89 (F): CA 58.910 58.910 58.183 0.727 RESID 89 (F): CB 38.880 38.880 41.253 -2.373 RESID 89 (F): H 7.410 7.410 7.682 -0.272 RESID 90 (W): N 118.690 118.690 122.434 -3.744 RESID 90 (W): HA 4.590 4.590 4.712 -0.122 RESID 90 (W): CA 56.300 56.300 56.422 -0.122 RESID 90 (W): CB 31.180 31.180 27.582 3.598 RESID 90 (W): H 7.370 7.370 8.426 -1.056 RESID 91 (E): N 121.380 121.380 120.073 1.307 RESID 91 (E): HA 4.340 4.340 4.408 -0.068 RESID 91 (E): CA 56.470 56.470 56.245 0.225 RESID 91 (E): CB 30.430 30.430 31.099 -0.669 RESID 91 (E): H 7.820 7.820 8.303 -0.483 RESID 92 (N): N 120.640 120.640 124.112 -3.472 RESID 92 (N): HA 4.800 4.800 4.735 0.065 RESID 92 (N): CA 53.540 53.540 53.853 -0.313 RESID 92 (N): CB 38.980 38.980 38.986 -0.006 RESID 92 (N): H 8.560 8.560 8.599 -0.039 N HA C CA CB H RESID 3 (E): 2.432 0.057 ----- 1.030 -0.277 0.326 RESID 4 (L): 4.889 -0.139 ----- 0.107 1.128 0.969 RESID 5 (E): -1.223 -0.792 ----- 0.366 -0.473 0.246 RESID 6 (T): -0.433 0.012 ----- 0.499 -0.130 0.547 RESID 7 (A): 0.826 0.236 ----- 0.467 -0.267 0.173 RESID 8 (M): -2.148 0.672 ----- -0.350 -1.824 0.471 RESID 9 (E): 1.069 0.116 ----- 0.308 -0.439 0.896 RESID 10 (T): 7.349 -0.238 ----- 2.078 -1.177 0.519 RESID 11 (L): -0.873 -0.226 ----- 2.385 0.593 0.983 RESID 12 (I): 2.784 -0.117 ----- 0.600 1.256 0.532 RESID 13 (N): 2.129 -0.065 ----- 0.362 -0.484 0.939 RESID 14 (V): 2.002 0.124 ----- 1.089 0.702 1.444 RESID 15 (F): -0.135 -0.246 ----- 0.908 0.210 0.092 RESID 16 (H): 0.844 0.895 ----- -2.258 0.181 1.159 RESID 17 (A): -3.204 -0.007 ----- 0.049 -0.981 0.330 RESID 18 (H): -3.478 -0.294 ----- 1.491 1.575 -0.263 RESID 19 (S): ----- 0.020 ----- 0.836 -2.642 ----- RESID 20 (G): -8.688 ----- ----- -0.197 ----- -0.008 RESID 21 (K): -2.434 -0.417 ----- 2.039 -0.219 -0.520 RESID 22 (E): -3.862 0.198 ----- -2.379 0.727 -0.783 RESID 23 (G): 0.718 ----- ----- 1.041 ----- -0.409 RESID 24 (D): 1.416 -0.427 ----- 1.154 1.595 0.190 RESID 25 (K): 1.170 -0.042 ----- -1.664 -0.711 -0.453 RESID 26 (Y): 1.081 0.707 ----- -2.578 -0.223 0.036 RESID 27 (K): 2.374 0.509 ----- -0.194 0.638 0.184 RESID 28 (L): 0.553 0.046 ----- -1.359 0.796 0.752 RESID 29 (S): 4.654 0.485 ----- -1.437 -0.029 0.334 RESID 30 (K): 1.543 -0.291 ----- 1.300 -0.852 -0.019 RESID 31 (K): 1.078 0.278 ----- -0.661 0.727 1.174 RESID 32 (E): 2.694 -0.055 ----- -0.160 0.256 -0.761 RESID 33 (L): 0.056 -0.126 ----- -0.119 -1.574 0.730 RESID 34 (K): 0.823 -0.201 ----- 0.183 -0.308 0.134 RESID 35 (E): -1.462 0.043 ----- 0.288 -0.651 -0.299 RESID 36 (L): 1.505 -0.065 ----- 1.046 0.818 0.843 RESID 37 (L): 5.278 -0.577 ----- 0.440 0.231 1.209 RESID 38 (Q): -4.748 -0.317 ----- 0.209 0.342 -0.169 RESID 39 (T): -5.537 0.097 ----- -1.176 0.827 -0.231 RESID 40 (E): -2.640 0.453 ----- -1.654 0.111 1.263 RESID 41 (L): -0.788 0.547 ----- -0.912 0.500 -0.397 RESID 42 (S): -3.924 -0.587 ----- 2.091 0.034 -0.910 RESID 43 (G): 5.145 ----- ----- -0.683 ----- 1.502 RESID 44 (F): 6.020 0.103 ----- -1.857 -2.316 0.930 RESID 45 (L): -3.883 -0.494 ----- -0.076 -0.361 0.682 RESID 46 (D): -0.835 0.299 ----- -1.531 0.200 -0.457 RESID 47 (A): 3.763 0.213 ----- -1.214 0.996 0.117 RESID 48 (Q): -0.458 -0.332 ----- 0.352 0.788 0.475 RESID 49 (K): -0.411 -0.375 ----- -1.062 -3.714 -0.617 RESID 50 (D): -4.218 0.005 ----- -1.889 0.752 -0.673 RESID 51 (V): -0.208 0.284 ----- -0.231 0.310 -1.012 RESID 52 (D): -0.294 -0.131 ----- 0.241 0.283 0.360 RESID 53 (A): -1.004 -0.281 ----- -0.305 0.138 -0.551 RESID 54 (V): 0.197 -0.169 ----- 0.402 0.354 -0.395 RESID 55 (D): 0.559 -0.197 ----- 0.598 0.155 0.861 RESID 56 (K): -2.661 -0.020 ----- 0.364 -0.008 0.268 RESID 57 (V): 0.338 -0.018 ----- 0.239 0.135 -0.865 RESID 58 (M): -1.735 0.124 ----- -1.430 -0.871 0.767 RESID 59 (K): -0.958 0.064 ----- -0.850 0.043 0.437 RESID 60 (E): 0.375 0.004 ----- 0.373 -0.455 -0.405 RESID 61 (L): -1.153 -0.196 ----- -0.408 -0.996 0.150 RESID 62 (D): -2.902 0.065 ----- -0.909 0.127 -0.167 RESID 63 (E): 0.952 -0.206 ----- 0.137 0.076 0.298 RESID 64 (N): -1.073 0.210 ----- -0.521 0.121 -0.330 RESID 65 (G): -1.237 ----- ----- 1.992 ----- -0.044 RESID 66 (D): -4.685 0.044 ----- 0.096 -0.105 0.396 RESID 67 (G): 0.224 ----- ----- -0.083 ----- 0.554 RESID 68 (E): -0.522 0.568 ----- -0.588 0.373 0.278 RESID 69 (V): -1.888 0.389 ----- -0.691 -0.186 0.753 RESID 70 (D): 1.478 0.559 ----- -1.937 0.634 0.127 RESID 71 (F): -0.917 -0.522 ----- -0.215 0.978 1.020 RESID 72 (Q): -1.656 -0.399 ----- 1.150 0.550 -0.485 RESID 73 (E): 0.694 -0.088 ----- 0.292 0.869 -0.607 RESID 74 (Y): 0.250 0.228 ----- -1.079 -1.679 0.070 RESID 75 (V): 3.348 -0.539 ----- 0.964 -0.047 0.062 RESID 76 (V): -0.076 -0.321 ----- 0.600 0.470 -0.657 RESID 77 (L): 2.240 0.117 ----- 0.806 -0.009 0.671 RESID 78 (V): 3.124 0.017 ----- 1.348 0.268 1.155 RESID 79 (A): 4.467 -0.080 ----- 1.994 -0.283 1.137 RESID 80 (A): 0.526 -0.046 ----- 0.681 -0.667 0.839 RESID 81 (L): 0.654 -0.402 ----- 0.044 -1.260 0.551 RESID 82 (T): 0.299 -0.231 ----- 2.224 -0.984 0.571 RESID 83 (V): 8.002 -0.597 ----- 3.370 -0.394 0.543 RESID 87 (N): 6.990 -0.051 ----- 1.860 0.061 1.218 RESID 88 (F): 4.546 -0.176 ----- 1.036 0.218 0.864 RESID 89 (F): -2.736 -0.912 ----- 0.727 -2.373 -0.272 RESID 90 (W): -3.744 -0.122 ----- -0.122 3.598 -1.056 RESID 91 (E): 1.307 -0.068 ----- 0.225 -0.669 -0.483 RESID 92 (N): -3.472 0.065 ----- -0.313 -0.006 -0.039 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 87 Average Difference: -0.205 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 93 Average Difference: 0.020 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 88 Average Difference: -0.103 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 83 Average Difference: 0.062 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 87 Average Difference: -0.237 +/- 0.633 ppm