For BMRB entry 18880: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 176.268 -0.228 RESID 11 (S): N 116.840 116.840 114.790 2.050 RESID 11 (S): HA 4.430 4.430 4.417 0.013 RESID 11 (S): C 174.630 174.630 174.840 -0.210 RESID 11 (S): CA 58.350 58.350 60.964 -2.614 RESID 11 (S): CB 64.120 64.120 63.493 0.627 RESID 11 (S): H 8.360 8.360 8.478 -0.118 RESID 12 (S): N 118.030 118.030 117.023 1.007 RESID 12 (S): HA 4.440 4.440 4.568 -0.128 RESID 12 (S): C 174.880 174.880 174.285 0.595 RESID 12 (S): CA 58.680 58.680 58.179 0.501 RESID 12 (S): CB 63.890 63.890 65.139 -1.249 RESID 12 (S): H 8.490 8.490 7.700 0.790 RESID 13 (G): N 110.450 110.450 111.960 -1.510 RESID 13 (G): C 173.790 173.790 174.214 -0.424 RESID 13 (G): CA 45.460 45.460 45.007 0.453 RESID 13 (G): H 8.390 8.390 8.612 -0.222 RESID 14 (L): N 121.310 121.310 122.650 -1.340 RESID 14 (L): HA 4.340 4.340 4.057 0.283 RESID 14 (L): C 176.930 176.930 175.471 1.459 RESID 14 (L): CA 55.200 55.200 55.407 -0.207 RESID 14 (L): CB 42.600 42.600 40.604 1.996 RESID 14 (L): H 8.020 8.020 8.072 -0.052 RESID 15 (V): N 121.550 121.550 120.716 0.834 RESID 15 (V): HA 4.370 4.370 4.431 -0.061 RESID 15 (V): CA 59.720 59.720 60.070 -0.350 RESID 15 (V): CB 32.770 32.770 32.046 0.724 RESID 15 (V): H 8.030 8.030 7.921 0.109 RESID 16 (P): HA 4.370 4.370 4.335 0.035 RESID 16 (P): C 176.720 176.720 176.342 0.378 RESID 16 (P): CA 62.650 62.650 63.866 -1.216 RESID 16 (P): CB 32.240 32.240 31.798 0.442 RESID 17 (R): N 121.890 121.890 118.606 3.284 RESID 17 (R): HA 4.280 4.280 4.056 0.224 RESID 17 (R): C 176.940 176.940 177.794 -0.854 RESID 17 (R): CA 56.360 56.360 56.927 -0.567 RESID 17 (R): CB 31.050 31.050 30.300 0.749 RESID 17 (R): H 8.450 8.450 7.431 1.019 RESID 18 (G): N 110.160 110.160 110.902 -0.742 RESID 18 (G): C 174.110 174.110 175.117 -1.007 RESID 18 (G): CA 45.390 45.390 45.840 -0.450 RESID 18 (G): H 8.480 8.480 8.972 -0.492 RESID 19 (S): N 115.500 115.500 119.002 -3.502 RESID 19 (S): HA 4.400 4.400 4.690 -0.290 RESID 19 (S): C 174.380 174.380 174.119 0.261 RESID 19 (S): CA 58.610 58.610 58.220 0.390 RESID 19 (S): CB 63.830 63.830 63.781 0.049 RESID 19 (S): H 8.210 8.210 8.130 0.080 RESID 20 (H): N 120.770 120.770 121.085 -0.315 RESID 20 (H): HA 4.610 4.610 4.642 -0.032 RESID 20 (H): C 174.870 174.870 175.817 -0.947 RESID 20 (H): CA 56.130 56.130 56.154 -0.024 RESID 20 (H): CB 29.710 29.710 31.027 -1.317 RESID 20 (H): H 8.590 8.590 8.176 0.414 RESID 21 (M): N 121.440 121.440 120.868 0.572 RESID 21 (M): HA 4.470 4.470 4.408 0.062 RESID 21 (M): C 176.030 176.030 176.350 -0.320 RESID 21 (M): CA 55.490 55.490 55.504 -0.014 RESID 21 (M): CB 33.170 33.170 31.308 1.862 RESID 21 (M): H 8.310 8.310 8.354 -0.044 RESID 22 (S): N 116.860 116.860 116.826 0.034 RESID 22 (S): HA 4.430 4.430 4.626 -0.196 RESID 22 (S): C 174.630 174.630 174.888 -0.258 RESID 22 (S): CA 58.410 58.410 59.775 -1.365 RESID 22 (S): CB 64.030 64.030 63.656 0.374 RESID 22 (S): H 8.340 8.340 8.182 0.158 RESID 23 (D): N 122.660 122.660 121.149 1.511 RESID 23 (D): HA 4.550 4.550 4.798 -0.248 RESID 23 (D): C 176.860 176.860 177.273 -0.413 RESID 23 (D): CA 55.330 55.330 55.842 -0.512 RESID 23 (D): CB 41.000 41.000 41.703 -0.703 RESID 23 (D): H 8.540 8.540 8.440 0.100 RESID 24 (E): N 120.400 120.400 119.094 1.306 RESID 24 (E): HA 4.140 4.140 4.071 0.069 RESID 24 (E): C 177.540 177.540 177.946 -0.406 RESID 24 (E): CA 58.360 58.360 59.164 -0.804 RESID 24 (E): CB 29.750 29.750 29.314 0.437 RESID 24 (E): H 8.610 8.610 8.489 0.121 RESID 25 (K): N 120.390 120.390 117.475 2.915 RESID 25 (K): HA 4.190 4.190 4.208 -0.018 RESID 25 (K): C 177.490 177.490 177.885 -0.395 RESID 25 (K): CA 58.110 58.110 58.438 -0.328 RESID 25 (K): CB 32.490 32.490 32.475 0.015 RESID 25 (K): H 8.210 8.210 8.282 -0.072 RESID 26 (T): N 114.880 114.880 113.712 1.168 RESID 26 (T): HA 4.040 4.040 4.095 -0.055 RESID 26 (T): C 175.430 175.430 176.664 -1.234 RESID 26 (T): CA 64.620 64.620 65.353 -0.733 RESID 26 (T): CB 69.110 69.110 68.554 0.556 RESID 26 (T): H 8.080 8.080 7.813 0.267 RESID 27 (Q): N 120.940 120.940 119.727 1.213 RESID 27 (Q): HA 4.190 4.190 4.123 0.067 RESID 27 (Q): C 177.280 177.280 177.623 -0.343 RESID 27 (Q): CA 57.550 57.550 58.489 -0.939 RESID 27 (Q): CB 29.090 29.090 29.067 0.023 RESID 27 (Q): H 8.240 8.240 8.175 0.065 RESID 28 (L): N 121.860 121.860 119.138 2.722 RESID 28 (L): HA 4.170 4.170 4.236 -0.066 RESID 28 (L): C 177.750 177.750 177.737 0.013 RESID 28 (L): CA 57.080 57.080 55.953 1.127 RESID 28 (L): CB 42.270 42.270 41.891 0.379 RESID 28 (L): H 7.950 7.950 7.234 0.716 RESID 29 (I): N 119.260 119.260 118.086 1.174 RESID 29 (I): HA 3.900 3.900 3.743 0.157 RESID 29 (I): C 177.140 177.140 177.396 -0.256 RESID 29 (I): CA 63.300 63.300 63.673 -0.373 RESID 29 (I): CB 38.280 38.280 37.089 1.191 RESID 29 (I): H 7.950 7.950 7.272 0.678 RESID 30 (E): N 120.500 120.500 118.624 1.876 RESID 30 (E): HA 4.050 4.050 4.342 -0.292 RESID 30 (E): C 177.560 177.560 176.713 0.847 RESID 30 (E): CA 58.090 58.090 57.972 0.118 RESID 30 (E): CB 29.590 29.590 28.874 0.716 RESID 30 (E): H 8.220 8.220 7.983 0.237 RESID 31 (A): N 121.550 121.550 120.576 0.974 RESID 31 (A): HA 4.150 4.150 4.303 -0.153 RESID 31 (A): C 178.550 178.550 178.785 -0.235 RESID 31 (A): CA 53.800 53.800 54.561 -0.761 RESID 31 (A): CB 18.630 18.630 19.001 -0.371 RESID 31 (A): H 7.890 7.890 7.671 0.219 RESID 32 (F): N 117.240 117.240 114.553 2.687 RESID 32 (F): HA 4.300 4.300 4.332 -0.032 RESID 32 (F): C 176.210 176.210 176.493 -0.283 RESID 32 (F): CA 59.340 59.340 60.308 -0.968 RESID 32 (F): CB 39.750 39.750 38.549 1.201 RESID 32 (F): H 7.930 7.930 6.984 0.946 RESID 33 (Y): N 119.050 119.050 117.532 1.518 RESID 33 (Y): HA 4.330 4.330 4.712 -0.382 RESID 33 (Y): C 175.680 175.680 174.894 0.786 RESID 33 (Y): CA 58.920 58.920 56.564 2.356 RESID 33 (Y): CB 38.540 38.540 36.634 1.906 RESID 33 (Y): H 7.950 7.950 7.192 0.758 RESID 34 (N): N 118.390 118.390 118.921 -0.531 RESID 34 (N): HA 4.630 4.630 4.678 -0.048 RESID 34 (N): C 174.810 174.810 173.991 0.819 RESID 34 (N): CA 53.150 53.150 53.788 -0.638 RESID 34 (N): CB 38.980 38.980 39.109 -0.129 RESID 34 (N): H 7.960 7.960 8.340 -0.380 RESID 35 (F): N 120.670 120.670 118.761 1.909 RESID 35 (F): HA 4.450 4.450 4.517 -0.067 RESID 35 (F): C 175.310 175.310 172.365 2.945 RESID 35 (F): CA 58.320 58.320 58.508 -0.188 RESID 35 (F): CB 39.420 39.420 39.294 0.126 RESID 35 (F): H 7.830 7.830 7.754 0.076 RESID 36 (D): N 122.400 122.400 119.398 3.002 RESID 36 (D): HA 4.590 4.590 4.687 -0.097 RESID 36 (D): C 176.150 176.150 176.270 -0.120 RESID 36 (D): CA 54.070 54.070 54.409 -0.339 RESID 36 (D): CB 41.320 41.320 41.962 -0.642 RESID 36 (D): H 8.180 8.180 7.904 0.276 RESID 37 (G): N 108.560 108.560 108.533 0.027 RESID 37 (G): C 173.660 173.660 174.932 -1.272 RESID 37 (G): CA 45.610 45.610 46.091 -0.481 RESID 37 (G): H 7.680 7.680 8.150 -0.470 RESID 38 (D): N 120.010 120.010 118.971 1.039 RESID 38 (D): HA 4.600 4.600 4.797 -0.197 RESID 38 (D): CA 54.260 54.260 54.600 -0.340 RESID 38 (D): CB 41.450 41.450 40.918 0.532 RESID 38 (D): H 8.220 8.220 8.133 0.087 RESID 39 (Y): N 121.030 121.030 120.482 0.548 RESID 39 (Y): HA 4.390 4.390 4.749 -0.359 RESID 39 (Y): C 175.290 175.290 175.142 0.148 RESID 39 (Y): CA 58.200 58.200 57.964 0.236 RESID 39 (Y): CB 39.170 39.170 40.801 -1.631 RESID 39 (Y): H 8.090 8.090 8.051 0.039 RESID 40 (D): N 122.020 122.020 123.558 -1.538 RESID 40 (D): HA 4.600 4.600 4.609 -0.009 RESID 40 (D): C 175.970 175.970 177.390 -1.420 RESID 40 (D): CA 54.220 54.220 53.423 0.797 RESID 40 (D): CB 41.520 41.520 42.079 -0.559 RESID 40 (D): H 8.200 8.200 8.036 0.164 RESID 41 (G): N 108.330 108.330 108.285 0.045 RESID 41 (G): C 173.000 173.000 173.226 -0.226 RESID 41 (G): CA 45.420 45.420 44.850 0.570 RESID 41 (G): H 7.830 7.830 8.425 -0.595 RESID 42 (F): N 118.600 118.600 120.493 -1.893 RESID 42 (F): HA 5.260 5.260 4.959 0.301 RESID 42 (F): C 175.660 175.660 173.824 1.836 RESID 42 (F): CA 57.160 57.160 57.973 -0.813 RESID 42 (F): CB 41.170 41.170 42.745 -1.575 RESID 42 (F): H 8.150 8.150 7.525 0.625 RESID 43 (V): N 119.180 119.180 126.608 -7.428 RESID 43 (V): HA 4.670 4.670 4.776 -0.106 RESID 43 (V): C 175.110 175.110 174.144 0.966 RESID 43 (V): CA 60.620 60.620 59.770 0.850 RESID 43 (V): CB 32.880 32.880 35.996 -3.116 RESID 43 (V): H 9.070 9.070 8.423 0.647 RESID 44 (S): N 121.380 121.380 123.098 -1.718 RESID 44 (S): HA 4.570 4.570 4.520 0.050 RESID 44 (S): C 175.660 175.660 175.505 0.155 RESID 44 (S): CA 57.720 57.720 58.056 -0.336 RESID 44 (S): CB 63.690 63.690 63.633 0.057 RESID 44 (S): H 9.140 9.140 8.772 0.368 RESID 45 (V): N 122.720 122.720 124.459 -1.739 RESID 45 (V): HA 3.500 3.500 3.212 0.288 RESID 45 (V): C 177.240 177.240 177.627 -0.387 RESID 45 (V): CA 66.270 66.270 66.580 -0.310 RESID 45 (V): CB 31.450 31.450 30.912 0.538 RESID 45 (V): H 8.140 8.140 7.829 0.311 RESID 46 (E): N 118.990 118.990 119.649 -0.659 RESID 46 (E): HA 3.980 3.980 3.777 0.203 RESID 46 (E): C 179.460 179.460 179.162 0.298 RESID 46 (E): CA 59.560 59.560 59.916 -0.356 RESID 46 (E): CB 29.160 29.160 28.911 0.249 RESID 46 (E): H 8.230 8.230 7.543 0.687 RESID 47 (E): N 120.120 120.120 119.207 0.913 RESID 47 (E): HA 4.080 4.080 4.054 0.026 RESID 47 (E): C 179.170 179.170 178.821 0.349 RESID 47 (E): CA 58.890 58.890 59.221 -0.331 RESID 47 (E): CB 29.820 29.820 29.331 0.489 RESID 47 (E): H 7.880 7.880 7.453 0.427 RESID 48 (F): N 120.830 120.830 120.524 0.306 RESID 48 (F): HA 4.190 4.190 3.918 0.272 RESID 48 (F): C 176.920 176.920 177.612 -0.692 RESID 48 (F): CA 60.870 60.870 60.298 0.571 RESID 48 (F): CB 39.260 39.260 38.686 0.574 RESID 48 (F): H 8.600 8.600 8.325 0.275 RESID 49 (R): N 118.470 118.470 119.055 -0.585 RESID 49 (R): HA 3.860 3.860 4.054 -0.194 RESID 49 (R): C 178.090 178.090 178.784 -0.694 RESID 49 (R): CA 60.070 60.070 60.382 -0.312 RESID 49 (R): CB 30.140 30.140 29.866 0.274 RESID 49 (R): H 8.650 8.650 8.827 -0.177 RESID 50 (G): N 105.080 105.080 106.966 -1.886 RESID 50 (G): C 175.090 175.090 176.039 -0.949 RESID 50 (G): CA 46.680 46.680 46.881 -0.201 RESID 50 (G): H 7.620 7.620 7.587 0.033 RESID 51 (I): N 121.440 121.440 122.103 -0.663 RESID 51 (I): HA 3.830 3.830 3.599 0.231 RESID 51 (I): C 178.300 178.300 177.806 0.494 RESID 51 (I): CA 63.840 63.840 65.130 -1.290 RESID 51 (I): CB 38.310 38.310 37.851 0.459 RESID 51 (I): H 7.470 7.470 7.487 -0.017 RESID 52 (I): N 118.930 118.930 118.785 0.145 RESID 52 (I): HA 3.740 3.740 3.634 0.106 RESID 52 (I): CA 63.760 63.760 63.998 -0.238 RESID 52 (I): CB 38.030 38.030 36.735 1.295 RESID 52 (I): H 7.790 7.790 8.352 -0.562 RESID 53 (R): N 120.140 120.140 118.791 1.349 RESID 53 (R): HA 4.090 4.090 3.966 0.124 RESID 53 (R): C 177.380 177.380 177.582 -0.202 RESID 53 (R): CA 60.110 60.110 59.447 0.663 RESID 53 (R): CB 29.580 29.580 30.440 -0.860 RESID 53 (R): H 7.930 7.930 8.067 -0.137 RESID 54 (D): N 117.500 117.500 115.686 1.814 RESID 54 (D): HA 4.600 4.600 4.820 -0.220 RESID 54 (D): C 176.930 176.930 175.960 0.970 RESID 54 (D): CA 55.540 55.540 54.315 1.226 RESID 54 (D): CB 41.100 41.100 41.717 -0.617 RESID 54 (D): H 7.870 7.870 7.625 0.245 RESID 55 (G): N 106.370 106.370 108.607 -2.237 RESID 55 (G): C 173.460 173.460 173.904 -0.444 RESID 55 (G): CA 46.000 46.000 45.462 0.537 RESID 55 (G): H 7.880 7.880 7.859 0.021 RESID 56 (L): N 122.630 122.630 122.903 -0.273 RESID 56 (L): HA 4.770 4.770 4.888 -0.118 RESID 56 (L): CA 52.490 52.490 51.299 1.191 RESID 56 (L): CB 43.120 43.120 42.806 0.314 RESID 56 (L): H 8.220 8.220 7.708 0.512 RESID 57 (P): HA 4.580 4.580 4.377 0.203 RESID 57 (P): C 176.150 176.150 175.545 0.605 RESID 57 (P): CA 62.420 62.420 63.133 -0.713 RESID 57 (P): CB 30.740 30.740 31.077 -0.337 RESID 58 (M): N 121.810 121.810 124.299 -2.489 RESID 58 (M): HA 4.630 4.630 4.595 0.035 RESID 58 (M): C 176.150 176.150 174.890 1.260 RESID 58 (M): CA 55.560 55.560 54.063 1.497 RESID 58 (M): CB 36.820 36.820 36.693 0.127 RESID 58 (M): H 7.690 7.690 7.824 -0.134 RESID 59 (T): N 114.180 114.180 115.139 -0.959 RESID 59 (T): HA 4.450 4.450 4.512 -0.062 RESID 59 (T): C 175.170 175.170 175.683 -0.513 RESID 59 (T): CA 60.780 60.780 60.451 0.329 RESID 59 (T): CB 71.060 71.060 69.969 1.091 RESID 59 (T): H 8.940 8.940 8.175 0.765 RESID 60 (E): N 120.620 120.620 125.081 -4.461 RESID 60 (E): HA 4.010 4.010 3.702 0.308 RESID 60 (E): C 179.010 179.010 178.125 0.885 RESID 60 (E): CA 59.820 59.820 59.638 0.182 RESID 60 (E): CB 29.050 29.050 28.505 0.545 RESID 60 (E): H 8.850 8.850 8.897 -0.047 RESID 61 (A): N 121.080 121.080 122.119 -1.039 RESID 61 (A): HA 4.140 4.140 3.977 0.163 RESID 61 (A): C 180.350 180.350 178.559 1.791 RESID 61 (A): CA 55.090 55.090 54.139 0.951 RESID 61 (A): CB 18.210 18.210 18.096 0.114 RESID 61 (A): H 8.370 8.370 8.371 -0.001 RESID 62 (E): N 118.890 118.890 116.556 2.334 RESID 62 (E): HA 4.000 4.000 3.704 0.296 RESID 62 (E): C 179.690 179.690 178.313 1.377 RESID 62 (E): CA 58.990 58.990 56.870 2.120 RESID 62 (E): CB 30.310 30.310 29.881 0.429 RESID 62 (E): H 7.680 7.680 7.810 -0.130 RESID 63 (I): N 122.340 122.340 119.923 2.417 RESID 63 (I): HA 3.570 3.570 3.437 0.133 RESID 63 (I): C 177.260 177.260 178.014 -0.754 RESID 63 (I): CA 65.890 65.890 64.365 1.525 RESID 63 (I): CB 37.980 37.980 37.168 0.812 RESID 63 (I): H 8.420 8.420 8.057 0.363 RESID 64 (T): N 116.970 116.970 117.114 -0.144 RESID 64 (T): HA 3.940 3.940 4.001 -0.061 RESID 64 (T): C 176.520 176.520 176.329 0.191 RESID 64 (T): CA 67.060 67.060 67.677 -0.617 RESID 64 (T): CB 68.750 68.750 68.353 0.397 RESID 64 (T): H 8.310 8.310 8.398 -0.088 RESID 65 (E): N 120.760 120.760 120.862 -0.102 RESID 65 (E): HA 4.030 4.030 4.132 -0.102 RESID 65 (E): C 175.830 175.830 179.040 -3.210 RESID 65 (E): CA 59.500 59.500 59.271 0.229 RESID 65 (E): CB 29.770 29.770 29.506 0.264 RESID 65 (E): H 7.970 7.970 7.665 0.305 RESID 66 (F): N 120.940 120.940 117.956 2.984 RESID 66 (F): HA 4.240 4.240 4.375 -0.135 RESID 66 (F): C 177.330 177.330 177.361 -0.031 RESID 66 (F): CA 61.200 61.200 57.428 3.772 RESID 66 (F): CB 38.530 38.530 38.515 0.015 RESID 66 (F): H 8.100 8.100 7.372 0.728 RESID 67 (F): N 118.110 118.110 120.022 -1.912 RESID 67 (F): HA 3.950 3.950 4.385 -0.435 RESID 67 (F): C 178.090 178.090 178.310 -0.220 RESID 67 (F): CA 61.200 61.200 60.034 1.166 RESID 67 (F): CB 38.250 38.250 38.444 -0.194 RESID 67 (F): H 8.380 8.380 8.709 -0.329 RESID 68 (E): N 119.650 119.650 117.394 2.256 RESID 68 (E): HA 4.010 4.010 4.352 -0.342 RESID 68 (E): C 177.910 177.910 177.410 0.500 RESID 68 (E): CA 59.240 59.240 57.542 1.698 RESID 68 (E): CB 29.370 29.370 29.275 0.095 RESID 68 (E): H 8.230 8.230 8.076 0.154 RESID 69 (A): N 119.090 119.090 120.722 -1.632 RESID 69 (A): HA 4.180 4.180 4.312 -0.132 RESID 69 (A): C 179.030 179.030 178.712 0.318 RESID 69 (A): CA 53.600 53.600 53.904 -0.304 RESID 69 (A): CB 18.780 18.780 18.606 0.174 RESID 69 (A): H 7.340 7.340 7.699 -0.359 RESID 70 (A): N 118.670 118.670 120.146 -1.476 RESID 70 (A): HA 4.020 4.020 4.303 -0.283 RESID 70 (A): C 176.820 176.820 177.328 -0.508 RESID 70 (A): CA 53.090 53.090 52.723 0.367 RESID 70 (A): CB 19.610 19.610 20.282 -0.672 RESID 70 (A): H 8.050 8.050 7.754 0.296 RESID 71 (D): N 116.780 116.780 118.730 -1.950 RESID 71 (D): HA 5.220 5.220 5.168 0.052 RESID 71 (D): CA 52.150 52.150 50.376 1.774 RESID 71 (D): CB 40.910 40.910 42.110 -1.200 RESID 71 (D): H 8.010 8.010 7.651 0.359 RESID 72 (P): HA 4.470 4.470 4.378 0.092 RESID 72 (P): C 177.970 177.970 177.481 0.489 RESID 72 (P): CA 64.910 64.910 64.318 0.592 RESID 72 (P): CB 31.880 31.880 32.421 -0.541 RESID 73 (N): N 114.930 114.930 116.661 -1.731 RESID 73 (N): HA 4.880 4.880 4.603 0.277 RESID 73 (N): C 174.880 174.880 174.838 0.042 RESID 73 (N): CA 52.840 52.840 53.773 -0.933 RESID 73 (N): CB 38.380 38.380 38.933 -0.553 RESID 73 (N): H 9.030 9.030 8.112 0.918 RESID 74 (N): N 118.340 118.340 111.718 6.622 RESID 74 (N): HA 4.360 4.360 4.603 -0.243 RESID 74 (N): CA 54.590 54.590 54.257 0.333 RESID 74 (N): CB 37.160 37.160 37.035 0.125 RESID 74 (N): H 8.320 8.320 8.492 -0.172 RESID 75 (T): N 113.450 113.450 113.774 -0.324 RESID 75 (T): HA 4.210 4.210 4.263 -0.053 RESID 75 (T): CA 63.410 63.410 63.340 0.070 RESID 75 (T): CB 70.540 70.540 69.201 1.339 RESID 75 (T): H 9.870 9.870 8.035 1.835 RESID 76 (G): N 111.810 111.810 108.308 3.502 RESID 76 (G): C 173.670 173.670 173.291 0.379 RESID 76 (G): CA 45.120 45.120 44.875 0.245 RESID 76 (G): H 10.250 10.250 8.050 2.200 RESID 77 (F): N 120.560 120.560 118.691 1.869 RESID 77 (F): HA 5.150 5.150 5.007 0.143 RESID 77 (F): CA 57.180 57.180 57.631 -0.451 RESID 77 (F): CB 43.500 43.500 42.954 0.546 RESID 77 (F): H 8.110 8.110 7.977 0.133 RESID 78 (I): N 116.410 116.410 120.108 -3.698 RESID 78 (I): HA 4.390 4.390 4.351 0.039 RESID 78 (I): C 174.770 174.770 173.627 1.143 RESID 78 (I): CA 59.190 59.190 59.998 -0.808 RESID 78 (I): CB 41.180 41.180 42.859 -1.679 RESID 78 (I): H 8.930 8.930 7.875 1.055 RESID 79 (D): N 125.220 125.220 126.682 -1.462 RESID 79 (D): HA 4.500 4.500 3.932 0.568 RESID 79 (D): C 176.490 176.490 176.361 0.129 RESID 79 (D): CA 53.310 53.310 53.084 0.227 RESID 79 (D): CB 41.370 41.370 40.302 1.068 RESID 79 (D): H 8.610 8.610 8.668 -0.058 RESID 80 (Y): N 125.760 125.760 127.876 -2.116 RESID 80 (Y): HA 3.990 3.990 4.082 -0.092 RESID 80 (Y): C 177.140 177.140 176.842 0.298 RESID 80 (Y): CA 61.580 61.580 62.808 -1.228 RESID 80 (Y): CB 38.890 38.890 38.847 0.043 RESID 80 (Y): H 8.460 8.460 8.324 0.136 RESID 81 (K): N 118.320 118.320 118.182 0.138 RESID 81 (K): HA 3.900 3.900 3.949 -0.049 RESID 81 (K): C 179.090 179.090 178.556 0.534 RESID 81 (K): CA 59.580 59.580 59.533 0.047 RESID 81 (K): CB 31.760 31.760 31.936 -0.176 RESID 81 (K): H 8.410 8.410 8.081 0.329 RESID 82 (A): N 122.050 122.050 122.366 -0.316 RESID 82 (A): HA 4.130 4.130 4.108 0.022 RESID 82 (A): C 179.740 179.740 179.280 0.460 RESID 82 (A): CA 54.520 54.520 54.753 -0.233 RESID 82 (A): CB 18.540 18.540 18.208 0.332 RESID 82 (A): H 7.770 7.770 7.746 0.024 RESID 83 (F): N 117.810 117.810 117.115 0.695 RESID 83 (F): HA 4.290 4.290 4.218 0.072 RESID 83 (F): C 176.460 176.460 177.864 -1.404 RESID 83 (F): CA 60.030 60.030 60.603 -0.574 RESID 83 (F): CB 39.520 39.520 39.492 0.028 RESID 83 (F): H 7.780 7.780 7.818 -0.038 RESID 84 (A): N 121.530 121.530 122.679 -1.149 RESID 84 (A): HA 3.660 3.660 3.886 -0.226 RESID 84 (A): C 179.010 179.010 178.938 0.072 RESID 84 (A): CA 55.030 55.030 54.755 0.275 RESID 84 (A): CB 18.130 18.130 18.065 0.065 RESID 84 (A): H 8.290 8.290 8.488 -0.198 RESID 85 (A): N 117.720 117.720 118.660 -0.940 RESID 85 (A): HA 4.080 4.080 4.042 0.038 RESID 85 (A): C 179.570 179.570 178.290 1.280 RESID 85 (A): CA 54.370 54.370 54.335 0.035 RESID 85 (A): CB 18.290 18.290 18.569 -0.279 RESID 85 (A): H 7.700 7.700 8.506 -0.806 RESID 86 (M): N 116.570 116.570 116.356 0.214 RESID 86 (M): HA 4.160 4.160 4.067 0.093 RESID 86 (M): C 177.360 177.360 178.507 -1.147 RESID 86 (M): CA 57.380 57.380 57.958 -0.578 RESID 86 (M): CB 32.720 32.720 31.808 0.912 RESID 86 (M): H 7.560 7.560 7.407 0.153 RESID 87 (L): N 119.090 119.090 117.366 1.724 RESID 87 (L): HA 3.970 3.970 4.107 -0.137 RESID 87 (L): C 177.420 177.420 177.496 -0.076 RESID 87 (L): CA 56.290 56.290 56.475 -0.185 RESID 87 (L): CB 42.280 42.280 41.671 0.609 RESID 87 (L): H 7.570 7.570 7.376 0.194 RESID 88 (Y): N 117.060 117.060 115.485 1.575 RESID 88 (Y): HA 4.590 4.590 4.768 -0.178 RESID 88 (Y): C 175.870 175.870 175.831 0.039 RESID 88 (Y): CA 57.840 57.840 55.325 2.515 RESID 88 (Y): CB 38.640 38.640 37.368 1.272 RESID 88 (Y): H 7.740 7.740 7.479 0.261 RESID 89 (S): N 115.980 115.980 117.372 -1.392 RESID 89 (S): HA 4.440 4.440 4.491 -0.051 RESID 89 (S): C 174.460 174.460 174.400 0.060 RESID 89 (S): CA 58.350 58.350 59.050 -0.700 RESID 89 (S): CB 63.990 63.990 61.438 2.552 RESID 89 (S): H 7.880 7.880 8.341 -0.461 RESID 90 (V): N 120.910 120.910 119.755 1.155 RESID 90 (V): HA 4.140 4.140 4.295 -0.155 RESID 90 (V): C 175.720 175.720 174.524 1.196 RESID 90 (V): CA 62.270 62.270 61.879 0.391 RESID 90 (V): CB 32.840 32.840 32.416 0.424 RESID 90 (V): H 8.020 8.020 7.722 0.298 RESID 91 (D): N 123.620 123.620 122.375 1.245 RESID 91 (D): HA 4.630 4.630 4.818 -0.188 RESID 91 (D): C 176.000 176.000 175.532 0.468 RESID 91 (D): CA 54.510 54.510 53.750 0.760 RESID 91 (D): CB 41.440 41.440 41.642 -0.202 RESID 91 (D): H 8.310 8.310 8.337 -0.027 RESID 92 (E): N 122.170 122.170 122.769 -0.599 RESID 92 (E): HA 4.360 4.360 4.562 -0.202 RESID 92 (E): C 175.660 175.660 176.734 -1.074 RESID 92 (E): CA 56.490 56.490 56.332 0.158 RESID 92 (E): CB 32.850 32.850 29.757 3.093 RESID 92 (E): H 8.320 8.320 8.403 -0.083 N HA C CA CB H RESID 11 (S): 2.050 0.013 -0.210 -2.614 0.627 -0.118 RESID 12 (S): 1.007 -0.128 0.595 0.501 -1.249 0.790 RESID 13 (G): -1.510 ----- -0.424 0.453 ----- -0.222 RESID 14 (L): -1.340 0.283 1.459 -0.207 1.996 -0.052 RESID 15 (V): 0.834 -0.061 ----- -0.350 0.724 0.109 RESID 16 (P): ----- 0.035 0.378 -1.216 0.442 ----- RESID 17 (R): 3.284 0.224 -0.854 -0.567 0.749 1.019 RESID 18 (G): -0.742 ----- -1.007 -0.450 ----- -0.492 RESID 19 (S): -3.502 -0.290 0.261 0.390 0.049 0.080 RESID 20 (H): -0.315 -0.032 -0.947 -0.024 -1.317 0.414 RESID 21 (M): 0.572 0.062 -0.320 -0.014 1.862 -0.044 RESID 22 (S): 0.034 -0.196 -0.258 -1.365 0.374 0.158 RESID 23 (D): 1.511 -0.248 -0.413 -0.512 -0.703 0.100 RESID 24 (E): 1.306 0.069 -0.406 -0.804 0.437 0.121 RESID 25 (K): 2.915 -0.018 -0.395 -0.328 0.015 -0.072 RESID 26 (T): 1.168 -0.055 -1.234 -0.733 0.556 0.267 RESID 27 (Q): 1.213 0.067 -0.343 -0.939 0.023 0.065 RESID 28 (L): 2.722 -0.066 0.013 1.127 0.379 0.716 RESID 29 (I): 1.174 0.157 -0.256 -0.373 1.191 0.678 RESID 30 (E): 1.876 -0.292 0.847 0.118 0.716 0.237 RESID 31 (A): 0.974 -0.153 -0.235 -0.761 -0.371 0.219 RESID 32 (F): 2.687 -0.032 -0.283 -0.968 1.201 0.946 RESID 33 (Y): 1.518 -0.382 0.786 2.356 1.906 0.758 RESID 34 (N): -0.531 -0.048 0.819 -0.638 -0.129 -0.380 RESID 35 (F): 1.909 -0.067 2.945 -0.188 0.126 0.076 RESID 36 (D): 3.002 -0.097 -0.120 -0.339 -0.642 0.276 RESID 37 (G): 0.027 ----- -1.272 -0.481 ----- -0.470 RESID 38 (D): 1.039 -0.197 ----- -0.340 0.532 0.087 RESID 39 (Y): 0.548 -0.359 0.148 0.236 -1.631 0.039 RESID 40 (D): -1.538 -0.009 -1.420 0.797 -0.559 0.164 RESID 41 (G): 0.045 ----- -0.226 0.570 ----- -0.595 RESID 42 (F): -1.893 0.301 1.836 -0.813 -1.575 0.625 RESID 43 (V): -7.428 -0.106 0.966 0.850 -3.116 0.647 RESID 44 (S): -1.718 0.050 0.155 -0.336 0.057 0.368 RESID 45 (V): -1.739 0.288 -0.387 -0.310 0.538 0.311 RESID 46 (E): -0.659 0.203 0.298 -0.356 0.249 0.687 RESID 47 (E): 0.913 0.026 0.349 -0.331 0.489 0.427 RESID 48 (F): 0.306 0.272 -0.692 0.571 0.574 0.275 RESID 49 (R): -0.585 -0.194 -0.694 -0.312 0.274 -0.177 RESID 50 (G): -1.886 ----- -0.949 -0.201 ----- 0.033 RESID 51 (I): -0.663 0.231 0.494 -1.290 0.459 -0.017 RESID 52 (I): 0.145 0.106 ----- -0.238 1.295 -0.562 RESID 53 (R): 1.349 0.124 -0.202 0.663 -0.860 -0.137 RESID 54 (D): 1.814 -0.220 0.970 1.226 -0.617 0.245 RESID 55 (G): -2.237 ----- -0.444 0.537 ----- 0.021 RESID 56 (L): -0.273 -0.118 ----- 1.191 0.314 0.512 RESID 57 (P): ----- 0.203 0.605 -0.713 -0.337 ----- RESID 58 (M): -2.489 0.035 1.260 1.497 0.127 -0.134 RESID 59 (T): -0.959 -0.062 -0.513 0.329 1.091 0.765 RESID 60 (E): -4.461 0.308 0.885 0.182 0.545 -0.047 RESID 61 (A): -1.039 0.163 1.791 0.951 0.114 -0.001 RESID 62 (E): 2.334 0.296 1.377 2.120 0.429 -0.130 RESID 63 (I): 2.417 0.133 -0.754 1.525 0.812 0.363 RESID 64 (T): -0.144 -0.061 0.191 -0.617 0.397 -0.088 RESID 65 (E): -0.102 -0.102 -3.210 0.229 0.264 0.305 RESID 66 (F): 2.984 -0.135 -0.031 3.772 0.015 0.728 RESID 67 (F): -1.912 -0.435 -0.220 1.166 -0.194 -0.329 RESID 68 (E): 2.256 -0.342 0.500 1.698 0.095 0.154 RESID 69 (A): -1.632 -0.132 0.318 -0.304 0.174 -0.359 RESID 70 (A): -1.476 -0.283 -0.508 0.367 -0.672 0.296 RESID 71 (D): -1.950 0.052 ----- 1.774 -1.200 0.359 RESID 72 (P): ----- 0.092 0.489 0.592 -0.541 ----- RESID 73 (N): -1.731 0.277 0.042 -0.933 -0.553 0.918 RESID 74 (N): 6.622 -0.243 ----- 0.333 0.125 -0.172 RESID 75 (T): -0.324 -0.053 ----- 0.070 1.339 1.835 RESID 76 (G): 3.502 ----- 0.379 0.245 ----- 2.200 RESID 77 (F): 1.869 0.143 ----- -0.451 0.546 0.133 RESID 78 (I): -3.698 0.039 1.143 -0.808 -1.679 1.055 RESID 79 (D): -1.462 0.568 0.129 0.227 1.068 -0.058 RESID 80 (Y): -2.116 -0.092 0.298 -1.228 0.043 0.136 RESID 81 (K): 0.138 -0.049 0.534 0.047 -0.176 0.329 RESID 82 (A): -0.316 0.022 0.460 -0.233 0.332 0.024 RESID 83 (F): 0.695 0.072 -1.404 -0.574 0.028 -0.038 RESID 84 (A): -1.149 -0.226 0.072 0.275 0.065 -0.198 RESID 85 (A): -0.940 0.038 1.280 0.035 -0.279 -0.806 RESID 86 (M): 0.214 0.093 -1.147 -0.578 0.912 0.153 RESID 87 (L): 1.724 -0.137 -0.076 -0.185 0.609 0.194 RESID 88 (Y): 1.575 -0.178 0.039 2.515 1.272 0.261 RESID 89 (S): -1.392 -0.051 0.060 -0.700 2.552 -0.461 RESID 90 (V): 1.155 -0.155 1.196 0.391 0.424 0.298 RESID 91 (D): 1.245 -0.188 0.468 0.760 -0.202 -0.027 RESID 92 (E): -0.599 -0.202 -1.074 0.158 3.093 -0.083 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 79 Average Difference: -0.104 +/- 2.059 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 89 Average Difference: 0.011 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 75 Average Difference: -0.049 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 82 Average Difference: -0.087 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 75 Average Difference: -0.214 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 79 Average Difference: -0.199 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.902 0.138 RESID 11 (S): N 116.840 116.840 116.421 0.419 RESID 11 (S): HA 4.430 4.430 4.152 0.278 RESID 11 (S): C 174.630 174.630 174.234 0.396 RESID 11 (S): CA 58.350 58.350 60.194 -1.844 RESID 11 (S): CB 64.120 64.120 62.710 1.410 RESID 11 (S): H 8.360 8.360 8.625 -0.265 RESID 12 (S): N 118.030 118.030 119.476 -1.446 RESID 12 (S): HA 4.440 4.440 4.683 -0.243 RESID 12 (S): C 174.880 174.880 174.511 0.369 RESID 12 (S): CA 58.680 58.680 57.844 0.836 RESID 12 (S): CB 63.890 63.890 64.237 -0.347 RESID 12 (S): H 8.490 8.490 8.387 0.103 RESID 13 (G): N 110.450 110.450 113.148 -2.698 RESID 13 (G): C 173.790 173.790 174.258 -0.468 RESID 13 (G): CA 45.460 45.460 45.960 -0.500 RESID 13 (G): H 8.390 8.390 8.617 -0.227 RESID 14 (L): N 121.310 121.310 117.583 3.727 RESID 14 (L): HA 4.340 4.340 4.674 -0.334 RESID 14 (L): C 176.930 176.930 175.354 1.576 RESID 14 (L): CA 55.200 55.200 54.791 0.409 RESID 14 (L): CB 42.600 42.600 42.633 -0.033 RESID 14 (L): H 8.020 8.020 7.939 0.081 RESID 15 (V): N 121.550 121.550 116.919 4.631 RESID 15 (V): HA 4.370 4.370 4.504 -0.134 RESID 15 (V): CA 59.720 59.720 60.095 -0.375 RESID 15 (V): CB 32.770 32.770 31.896 0.874 RESID 15 (V): H 8.030 8.030 7.895 0.135 RESID 16 (P): HA 4.370 4.370 4.581 -0.211 RESID 16 (P): C 176.720 176.720 176.367 0.353 RESID 16 (P): CA 62.650 62.650 63.397 -0.747 RESID 16 (P): CB 32.240 32.240 32.816 -0.576 RESID 17 (R): N 121.890 121.890 120.599 1.291 RESID 17 (R): HA 4.280 4.280 4.423 -0.143 RESID 17 (R): C 176.940 176.940 175.930 1.010 RESID 17 (R): CA 56.360 56.360 56.342 0.018 RESID 17 (R): CB 31.050 31.050 30.575 0.475 RESID 17 (R): H 8.450 8.450 8.793 -0.343 RESID 18 (G): N 110.160 110.160 109.831 0.329 RESID 18 (G): C 174.110 174.110 173.897 0.213 RESID 18 (G): CA 45.390 45.390 44.753 0.637 RESID 18 (G): H 8.480 8.480 8.098 0.382 RESID 19 (S): N 115.500 115.500 114.743 0.757 RESID 19 (S): HA 4.400 4.400 4.160 0.240 RESID 19 (S): C 174.380 174.380 173.512 0.868 RESID 19 (S): CA 58.610 58.610 58.229 0.381 RESID 19 (S): CB 63.830 63.830 62.834 0.996 RESID 19 (S): H 8.210 8.210 8.631 -0.421 RESID 20 (H): N 120.770 120.770 117.552 3.218 RESID 20 (H): HA 4.610 4.610 4.872 -0.262 RESID 20 (H): C 174.870 174.870 174.240 0.630 RESID 20 (H): CA 56.130 56.130 55.623 0.507 RESID 20 (H): CB 29.710 29.710 29.928 -0.218 RESID 20 (H): H 8.590 8.590 8.174 0.416 RESID 21 (M): N 121.440 121.440 124.938 -3.498 RESID 21 (M): HA 4.470 4.470 4.635 -0.165 RESID 21 (M): C 176.030 176.030 175.309 0.721 RESID 21 (M): CA 55.490 55.490 55.739 -0.249 RESID 21 (M): CB 33.170 33.170 33.377 -0.207 RESID 21 (M): H 8.310 8.310 8.591 -0.281 RESID 22 (S): N 116.860 116.860 116.063 0.797 RESID 22 (S): HA 4.430 4.430 4.565 -0.135 RESID 22 (S): C 174.630 174.630 175.314 -0.684 RESID 22 (S): CA 58.410 58.410 58.827 -0.417 RESID 22 (S): CB 64.030 64.030 63.503 0.527 RESID 22 (S): H 8.340 8.340 8.498 -0.158 RESID 23 (D): N 122.660 122.660 121.640 1.020 RESID 23 (D): HA 4.550 4.550 4.513 0.037 RESID 23 (D): C 176.860 176.860 177.354 -0.494 RESID 23 (D): CA 55.330 55.330 55.958 -0.628 RESID 23 (D): CB 41.000 41.000 40.577 0.423 RESID 23 (D): H 8.540 8.540 8.532 0.008 RESID 24 (E): N 120.400 120.400 118.377 2.023 RESID 24 (E): HA 4.140 4.140 4.126 0.014 RESID 24 (E): C 177.540 177.540 177.430 0.110 RESID 24 (E): CA 58.360 58.360 58.539 -0.179 RESID 24 (E): CB 29.750 29.750 29.597 0.153 RESID 24 (E): H 8.610 8.610 8.195 0.415 RESID 25 (K): N 120.390 120.390 117.871 2.519 RESID 25 (K): HA 4.190 4.190 4.292 -0.102 RESID 25 (K): C 177.490 177.490 178.285 -0.795 RESID 25 (K): CA 58.110 58.110 58.171 -0.061 RESID 25 (K): CB 32.490 32.490 32.965 -0.475 RESID 25 (K): H 8.210 8.210 7.605 0.605 RESID 26 (T): N 114.880 114.880 116.091 -1.211 RESID 26 (T): HA 4.040 4.040 4.064 -0.024 RESID 26 (T): C 175.430 175.430 176.927 -1.497 RESID 26 (T): CA 64.620 64.620 65.962 -1.342 RESID 26 (T): CB 69.110 69.110 68.478 0.632 RESID 26 (T): H 8.080 8.080 7.488 0.592 RESID 27 (Q): N 120.940 120.940 121.479 -0.539 RESID 27 (Q): HA 4.190 4.190 4.142 0.048 RESID 27 (Q): C 177.280 177.280 177.508 -0.228 RESID 27 (Q): CA 57.550 57.550 58.842 -1.292 RESID 27 (Q): CB 29.090 29.090 28.478 0.612 RESID 27 (Q): H 8.240 8.240 8.062 0.178 RESID 28 (L): N 121.860 121.860 118.723 3.137 RESID 28 (L): HA 4.170 4.170 4.389 -0.219 RESID 28 (L): C 177.750 177.750 177.290 0.460 RESID 28 (L): CA 57.080 57.080 55.245 1.835 RESID 28 (L): CB 42.270 42.270 42.154 0.116 RESID 28 (L): H 7.950 7.950 7.977 -0.027 RESID 29 (I): N 119.260 119.260 119.404 -0.144 RESID 29 (I): HA 3.900 3.900 4.085 -0.185 RESID 29 (I): C 177.140 177.140 178.038 -0.898 RESID 29 (I): CA 63.300 63.300 63.621 -0.321 RESID 29 (I): CB 38.280 38.280 36.659 1.621 RESID 29 (I): H 7.950 7.950 7.807 0.143 RESID 30 (E): N 120.500 120.500 120.542 -0.042 RESID 30 (E): HA 4.050 4.050 4.326 -0.276 RESID 30 (E): C 177.560 177.560 176.525 1.035 RESID 30 (E): CA 58.090 58.090 57.255 0.835 RESID 30 (E): CB 29.590 29.590 28.918 0.672 RESID 30 (E): H 8.220 8.220 8.061 0.159 RESID 31 (A): N 121.550 121.550 119.439 2.111 RESID 31 (A): HA 4.150 4.150 4.741 -0.591 RESID 31 (A): C 178.550 178.550 179.257 -0.707 RESID 31 (A): CA 53.800 53.800 53.678 0.122 RESID 31 (A): CB 18.630 18.630 19.223 -0.593 RESID 31 (A): H 7.890 7.890 7.580 0.310 RESID 32 (F): N 117.240 117.240 118.058 -0.818 RESID 32 (F): HA 4.300 4.300 4.245 0.055 RESID 32 (F): C 176.210 176.210 177.007 -0.797 RESID 32 (F): CA 59.340 59.340 61.415 -2.075 RESID 32 (F): CB 39.750 39.750 39.044 0.706 RESID 32 (F): H 7.930 7.930 7.656 0.274 RESID 33 (Y): N 119.050 119.050 116.672 2.378 RESID 33 (Y): HA 4.330 4.330 4.716 -0.386 RESID 33 (Y): C 175.680 175.680 175.473 0.207 RESID 33 (Y): CA 58.920 58.920 57.932 0.988 RESID 33 (Y): CB 38.540 38.540 37.356 1.184 RESID 33 (Y): H 7.950 7.950 8.544 -0.594 RESID 34 (N): N 118.390 118.390 117.634 0.756 RESID 34 (N): HA 4.630 4.630 4.756 -0.126 RESID 34 (N): C 174.810 174.810 174.181 0.629 RESID 34 (N): CA 53.150 53.150 53.267 -0.117 RESID 34 (N): CB 38.980 38.980 38.355 0.625 RESID 34 (N): H 7.960 7.960 8.190 -0.230 RESID 35 (F): N 120.670 120.670 118.627 2.043 RESID 35 (F): HA 4.450 4.450 4.660 -0.210 RESID 35 (F): C 175.310 175.310 174.463 0.847 RESID 35 (F): CA 58.320 58.320 58.330 -0.010 RESID 35 (F): CB 39.420 39.420 40.483 -1.063 RESID 35 (F): H 7.830 7.830 8.008 -0.178 RESID 36 (D): N 122.400 122.400 120.724 1.676 RESID 36 (D): HA 4.590 4.590 4.782 -0.192 RESID 36 (D): C 176.150 176.150 175.616 0.534 RESID 36 (D): CA 54.070 54.070 54.484 -0.414 RESID 36 (D): CB 41.320 41.320 40.920 0.400 RESID 36 (D): H 8.180 8.180 8.140 0.040 RESID 37 (G): N 108.560 108.560 107.319 1.241 RESID 37 (G): C 173.660 173.660 173.509 0.151 RESID 37 (G): CA 45.610 45.610 45.776 -0.166 RESID 37 (G): H 7.680 7.680 8.047 -0.367 RESID 38 (D): N 120.010 120.010 119.482 0.528 RESID 38 (D): HA 4.600 4.600 4.638 -0.038 RESID 38 (D): CA 54.260 54.260 52.339 1.921 RESID 38 (D): CB 41.450 41.450 40.585 0.865 RESID 38 (D): H 8.220 8.220 8.181 0.039 RESID 39 (Y): N 121.030 121.030 118.935 2.095 RESID 39 (Y): HA 4.390 4.390 4.094 0.296 RESID 39 (Y): C 175.290 175.290 174.362 0.928 RESID 39 (Y): CA 58.200 58.200 58.515 -0.315 RESID 39 (Y): CB 39.170 39.170 37.471 1.700 RESID 39 (Y): H 8.090 8.090 7.968 0.122 RESID 40 (D): N 122.020 122.020 119.166 2.854 RESID 40 (D): HA 4.600 4.600 4.407 0.193 RESID 40 (D): C 175.970 175.970 176.326 -0.356 RESID 40 (D): CA 54.220 54.220 54.599 -0.379 RESID 40 (D): CB 41.520 41.520 40.981 0.539 RESID 40 (D): H 8.200 8.200 8.081 0.119 RESID 41 (G): N 108.330 108.330 105.193 3.137 RESID 41 (G): C 173.000 173.000 173.631 -0.631 RESID 41 (G): CA 45.420 45.420 44.619 0.801 RESID 41 (G): H 7.830 7.830 8.134 -0.304 RESID 42 (F): N 118.600 118.600 119.900 -1.300 RESID 42 (F): HA 5.260 5.260 4.443 0.817 RESID 42 (F): C 175.660 175.660 175.341 0.319 RESID 42 (F): CA 57.160 57.160 59.198 -2.038 RESID 42 (F): CB 41.170 41.170 39.199 1.971 RESID 42 (F): H 8.150 8.150 7.489 0.661 RESID 43 (V): N 119.180 119.180 123.971 -4.791 RESID 43 (V): HA 4.670 4.670 4.395 0.275 RESID 43 (V): C 175.110 175.110 174.017 1.093 RESID 43 (V): CA 60.620 60.620 59.993 0.627 RESID 43 (V): CB 32.880 32.880 35.581 -2.701 RESID 43 (V): H 9.070 9.070 8.419 0.651 RESID 44 (S): N 121.380 121.380 121.933 -0.553 RESID 44 (S): HA 4.570 4.570 4.265 0.305 RESID 44 (S): C 175.660 175.660 175.147 0.513 RESID 44 (S): CA 57.720 57.720 56.479 1.241 RESID 44 (S): CB 63.690 63.690 63.401 0.289 RESID 44 (S): H 9.140 9.140 8.204 0.936 RESID 45 (V): N 122.720 122.720 123.698 -0.978 RESID 45 (V): HA 3.500 3.500 3.214 0.286 RESID 45 (V): C 177.240 177.240 177.343 -0.103 RESID 45 (V): CA 66.270 66.270 66.783 -0.513 RESID 45 (V): CB 31.450 31.450 30.973 0.477 RESID 45 (V): H 8.140 8.140 8.444 -0.304 RESID 46 (E): N 118.990 118.990 118.310 0.680 RESID 46 (E): HA 3.980 3.980 3.760 0.220 RESID 46 (E): C 179.460 179.460 179.221 0.239 RESID 46 (E): CA 59.560 59.560 59.595 -0.035 RESID 46 (E): CB 29.160 29.160 28.821 0.339 RESID 46 (E): H 8.230 8.230 7.440 0.790 RESID 47 (E): N 120.120 120.120 117.989 2.131 RESID 47 (E): HA 4.080 4.080 4.213 -0.133 RESID 47 (E): C 179.170 179.170 178.557 0.613 RESID 47 (E): CA 58.890 58.890 58.343 0.547 RESID 47 (E): CB 29.820 29.820 29.649 0.171 RESID 47 (E): H 7.880 7.880 7.995 -0.115 RESID 48 (F): N 120.830 120.830 121.139 -0.309 RESID 48 (F): HA 4.190 4.190 4.397 -0.207 RESID 48 (F): C 176.920 176.920 177.665 -0.745 RESID 48 (F): CA 60.870 60.870 60.556 0.314 RESID 48 (F): CB 39.260 39.260 39.265 -0.005 RESID 48 (F): H 8.600 8.600 8.208 0.392 RESID 49 (R): N 118.470 118.470 119.505 -1.035 RESID 49 (R): HA 3.860 3.860 4.179 -0.319 RESID 49 (R): C 178.090 178.090 178.783 -0.693 RESID 49 (R): CA 60.070 60.070 60.595 -0.525 RESID 49 (R): CB 30.140 30.140 29.916 0.224 RESID 49 (R): H 8.650 8.650 9.024 -0.374 RESID 50 (G): N 105.080 105.080 105.618 -0.538 RESID 50 (G): C 175.090 175.090 175.843 -0.753 RESID 50 (G): CA 46.680 46.680 46.856 -0.176 RESID 50 (G): H 7.620 7.620 8.143 -0.523 RESID 51 (I): N 121.440 121.440 121.788 -0.348 RESID 51 (I): HA 3.830 3.830 3.905 -0.075 RESID 51 (I): C 178.300 178.300 177.544 0.756 RESID 51 (I): CA 63.840 63.840 64.173 -0.333 RESID 51 (I): CB 38.310 38.310 38.359 -0.049 RESID 51 (I): H 7.470 7.470 7.292 0.178 RESID 52 (I): N 118.930 118.930 119.428 -0.498 RESID 52 (I): HA 3.740 3.740 3.895 -0.155 RESID 52 (I): CA 63.760 63.760 63.326 0.434 RESID 52 (I): CB 38.030 38.030 36.833 1.197 RESID 52 (I): H 7.790 7.790 8.462 -0.672 RESID 53 (R): N 120.140 120.140 118.755 1.385 RESID 53 (R): HA 4.090 4.090 4.034 0.056 RESID 53 (R): C 177.380 177.380 177.397 -0.017 RESID 53 (R): CA 60.110 60.110 59.276 0.834 RESID 53 (R): CB 29.580 29.580 30.557 -0.977 RESID 53 (R): H 7.930 7.930 8.373 -0.443 RESID 54 (D): N 117.500 117.500 115.970 1.530 RESID 54 (D): HA 4.600 4.600 4.885 -0.285 RESID 54 (D): C 176.930 176.930 176.050 0.880 RESID 54 (D): CA 55.540 55.540 53.962 1.578 RESID 54 (D): CB 41.100 41.100 41.518 -0.418 RESID 54 (D): H 7.870 7.870 7.944 -0.074 RESID 55 (G): N 106.370 106.370 108.644 -2.274 RESID 55 (G): C 173.460 173.460 173.983 -0.523 RESID 55 (G): CA 46.000 46.000 45.543 0.457 RESID 55 (G): H 7.880 7.880 7.761 0.119 RESID 56 (L): N 122.630 122.630 122.269 0.361 RESID 56 (L): HA 4.770 4.770 4.825 -0.055 RESID 56 (L): CA 52.490 52.490 51.905 0.585 RESID 56 (L): CB 43.120 43.120 42.730 0.390 RESID 56 (L): H 8.220 8.220 7.901 0.319 RESID 57 (P): HA 4.580 4.580 4.523 0.057 RESID 57 (P): C 176.150 176.150 175.768 0.382 RESID 57 (P): CA 62.420 62.420 63.223 -0.803 RESID 57 (P): CB 30.740 30.740 31.572 -0.832 RESID 58 (M): N 121.810 121.810 124.446 -2.636 RESID 58 (M): HA 4.630 4.630 4.786 -0.156 RESID 58 (M): C 176.150 176.150 174.960 1.190 RESID 58 (M): CA 55.560 55.560 54.430 1.130 RESID 58 (M): CB 36.820 36.820 37.356 -0.536 RESID 58 (M): H 7.690 7.690 8.195 -0.505 RESID 59 (T): N 114.180 114.180 116.268 -2.088 RESID 59 (T): HA 4.450 4.450 4.487 -0.037 RESID 59 (T): C 175.170 175.170 175.942 -0.772 RESID 59 (T): CA 60.780 60.780 60.896 -0.116 RESID 59 (T): CB 71.060 71.060 69.973 1.087 RESID 59 (T): H 8.940 8.940 8.660 0.280 RESID 60 (E): N 120.620 120.620 125.618 -4.998 RESID 60 (E): HA 4.010 4.010 3.754 0.256 RESID 60 (E): C 179.010 179.010 178.075 0.935 RESID 60 (E): CA 59.820 59.820 59.729 0.091 RESID 60 (E): CB 29.050 29.050 28.597 0.453 RESID 60 (E): H 8.850 8.850 8.961 -0.111 RESID 61 (A): N 121.080 121.080 123.212 -2.132 RESID 61 (A): HA 4.140 4.140 3.875 0.265 RESID 61 (A): C 180.350 180.350 179.874 0.476 RESID 61 (A): CA 55.090 55.090 55.400 -0.310 RESID 61 (A): CB 18.210 18.210 18.015 0.195 RESID 61 (A): H 8.370 8.370 8.488 -0.118 RESID 62 (E): N 118.890 118.890 119.107 -0.217 RESID 62 (E): HA 4.000 4.000 3.508 0.492 RESID 62 (E): C 179.690 179.690 178.720 0.970 RESID 62 (E): CA 58.990 58.990 58.537 0.453 RESID 62 (E): CB 30.310 30.310 29.016 1.294 RESID 62 (E): H 7.680 7.680 7.585 0.095 RESID 63 (I): N 122.340 122.340 119.942 2.398 RESID 63 (I): HA 3.570 3.570 3.303 0.267 RESID 63 (I): C 177.260 177.260 178.258 -0.998 RESID 63 (I): CA 65.890 65.890 64.814 1.076 RESID 63 (I): CB 37.980 37.980 37.113 0.867 RESID 63 (I): H 8.420 8.420 7.744 0.676 RESID 64 (T): N 116.970 116.970 115.773 1.197 RESID 64 (T): HA 3.940 3.940 4.070 -0.130 RESID 64 (T): C 176.520 176.520 176.754 -0.234 RESID 64 (T): CA 67.060 67.060 67.623 -0.563 RESID 64 (T): CB 68.750 68.750 68.398 0.352 RESID 64 (T): H 8.310 8.310 8.590 -0.280 RESID 65 (E): N 120.760 120.760 119.783 0.977 RESID 65 (E): HA 4.030 4.030 4.217 -0.187 RESID 65 (E): C 175.830 175.830 178.102 -2.272 RESID 65 (E): CA 59.500 59.500 58.602 0.898 RESID 65 (E): CB 29.770 29.770 29.644 0.126 RESID 65 (E): H 7.970 7.970 8.517 -0.547 RESID 66 (F): N 120.940 120.940 117.245 3.695 RESID 66 (F): HA 4.240 4.240 4.465 -0.225 RESID 66 (F): C 177.330 177.330 176.845 0.485 RESID 66 (F): CA 61.200 61.200 58.762 2.438 RESID 66 (F): CB 38.530 38.530 39.168 -0.638 RESID 66 (F): H 8.100 8.100 7.821 0.279 RESID 67 (F): N 118.110 118.110 119.009 -0.899 RESID 67 (F): HA 3.950 3.950 4.458 -0.508 RESID 67 (F): C 178.090 178.090 177.575 0.515 RESID 67 (F): CA 61.200 61.200 59.893 1.307 RESID 67 (F): CB 38.250 38.250 39.251 -1.001 RESID 67 (F): H 8.380 8.380 8.486 -0.106 RESID 68 (E): N 119.650 119.650 119.184 0.466 RESID 68 (E): HA 4.010 4.010 4.492 -0.482 RESID 68 (E): C 177.910 177.910 177.797 0.113 RESID 68 (E): CA 59.240 59.240 58.506 0.734 RESID 68 (E): CB 29.370 29.370 29.357 0.013 RESID 68 (E): H 8.230 8.230 8.317 -0.087 RESID 69 (A): N 119.090 119.090 121.040 -1.950 RESID 69 (A): HA 4.180 4.180 4.255 -0.075 RESID 69 (A): C 179.030 179.030 177.970 1.060 RESID 69 (A): CA 53.600 53.600 53.653 -0.053 RESID 69 (A): CB 18.780 18.780 18.190 0.590 RESID 69 (A): H 7.340 7.340 8.042 -0.702 RESID 70 (A): N 118.670 118.670 122.308 -3.638 RESID 70 (A): HA 4.020 4.020 4.349 -0.329 RESID 70 (A): C 176.820 176.820 177.498 -0.678 RESID 70 (A): CA 53.090 53.090 52.802 0.288 RESID 70 (A): CB 19.610 19.610 20.270 -0.660 RESID 70 (A): H 8.050 8.050 7.590 0.460 RESID 71 (D): N 116.780 116.780 118.020 -1.240 RESID 71 (D): HA 5.220 5.220 5.110 0.110 RESID 71 (D): CA 52.150 52.150 50.716 1.434 RESID 71 (D): CB 40.910 40.910 41.703 -0.793 RESID 71 (D): H 8.010 8.010 7.901 0.109 RESID 72 (P): HA 4.470 4.470 4.408 0.062 RESID 72 (P): C 177.970 177.970 177.134 0.836 RESID 72 (P): CA 64.910 64.910 64.574 0.336 RESID 72 (P): CB 31.880 31.880 32.253 -0.373 RESID 73 (N): N 114.930 114.930 116.478 -1.548 RESID 73 (N): HA 4.880 4.880 4.577 0.303 RESID 73 (N): C 174.880 174.880 175.232 -0.352 RESID 73 (N): CA 52.840 52.840 53.919 -1.079 RESID 73 (N): CB 38.380 38.380 38.435 -0.055 RESID 73 (N): H 9.030 9.030 8.342 0.688 RESID 74 (N): N 118.340 118.340 112.130 6.210 RESID 74 (N): HA 4.360 4.360 4.887 -0.527 RESID 74 (N): CA 54.590 54.590 53.948 0.642 RESID 74 (N): CB 37.160 37.160 36.215 0.945 RESID 74 (N): H 8.320 8.320 8.376 -0.056 RESID 75 (T): N 113.450 113.450 115.349 -1.899 RESID 75 (T): HA 4.210 4.210 4.407 -0.197 RESID 75 (T): CA 63.410 63.410 61.044 2.366 RESID 75 (T): CB 70.540 70.540 68.566 1.974 RESID 75 (T): H 9.870 9.870 7.963 1.907 RESID 76 (G): N 111.810 111.810 108.729 3.081 RESID 76 (G): C 173.670 173.670 173.534 0.136 RESID 76 (G): CA 45.120 45.120 46.114 -0.994 RESID 76 (G): H 10.250 10.250 8.110 2.140 RESID 77 (F): N 120.560 120.560 118.263 2.297 RESID 77 (F): HA 5.150 5.150 5.170 -0.020 RESID 77 (F): CA 57.180 57.180 57.363 -0.183 RESID 77 (F): CB 43.500 43.500 43.081 0.419 RESID 77 (F): H 8.110 8.110 7.508 0.602 RESID 78 (I): N 116.410 116.410 119.943 -3.533 RESID 78 (I): HA 4.390 4.390 4.438 -0.048 RESID 78 (I): C 174.770 174.770 174.244 0.526 RESID 78 (I): CA 59.190 59.190 60.175 -0.985 RESID 78 (I): CB 41.180 41.180 42.393 -1.213 RESID 78 (I): H 8.930 8.930 8.163 0.767 RESID 79 (D): N 125.220 125.220 126.278 -1.058 RESID 79 (D): HA 4.500 4.500 5.125 -0.625 RESID 79 (D): C 176.490 176.490 176.979 -0.489 RESID 79 (D): CA 53.310 53.310 52.568 0.742 RESID 79 (D): CB 41.370 41.370 40.683 0.687 RESID 79 (D): H 8.610 8.610 8.687 -0.077 RESID 80 (Y): N 125.760 125.760 129.015 -3.255 RESID 80 (Y): HA 3.990 3.990 4.024 -0.034 RESID 80 (Y): C 177.140 177.140 176.649 0.491 RESID 80 (Y): CA 61.580 61.580 62.064 -0.484 RESID 80 (Y): CB 38.890 38.890 38.323 0.567 RESID 80 (Y): H 8.460 8.460 8.720 -0.260 RESID 81 (K): N 118.320 118.320 118.268 0.052 RESID 81 (K): HA 3.900 3.900 3.847 0.053 RESID 81 (K): C 179.090 179.090 178.700 0.390 RESID 81 (K): CA 59.580 59.580 59.756 -0.176 RESID 81 (K): CB 31.760 31.760 31.933 -0.173 RESID 81 (K): H 8.410 8.410 8.366 0.044 RESID 82 (A): N 122.050 122.050 121.761 0.289 RESID 82 (A): HA 4.130 4.130 4.183 -0.053 RESID 82 (A): C 179.740 179.740 179.431 0.309 RESID 82 (A): CA 54.520 54.520 54.694 -0.174 RESID 82 (A): CB 18.540 18.540 18.422 0.118 RESID 82 (A): H 7.770 7.770 8.003 -0.233 RESID 83 (F): N 117.810 117.810 116.641 1.169 RESID 83 (F): HA 4.290 4.290 4.335 -0.045 RESID 83 (F): C 176.460 176.460 176.602 -0.142 RESID 83 (F): CA 60.030 60.030 60.044 -0.014 RESID 83 (F): CB 39.520 39.520 40.001 -0.480 RESID 83 (F): H 7.780 7.780 7.749 0.031 RESID 84 (A): N 121.530 121.530 121.553 -0.023 RESID 84 (A): HA 3.660 3.660 4.045 -0.385 RESID 84 (A): C 179.010 179.010 178.595 0.415 RESID 84 (A): CA 55.030 55.030 53.513 1.517 RESID 84 (A): CB 18.130 18.130 18.339 -0.209 RESID 84 (A): H 8.290 8.290 8.201 0.089 RESID 85 (A): N 117.720 117.720 121.034 -3.314 RESID 85 (A): HA 4.080 4.080 4.246 -0.166 RESID 85 (A): C 179.570 179.570 178.111 1.459 RESID 85 (A): CA 54.370 54.370 54.261 0.109 RESID 85 (A): CB 18.290 18.290 18.483 -0.193 RESID 85 (A): H 7.700 7.700 8.314 -0.614 RESID 86 (M): N 116.570 116.570 116.178 0.392 RESID 86 (M): HA 4.160 4.160 4.206 -0.046 RESID 86 (M): C 177.360 177.360 176.865 0.495 RESID 86 (M): CA 57.380 57.380 56.467 0.913 RESID 86 (M): CB 32.720 32.720 33.179 -0.459 RESID 86 (M): H 7.560 7.560 7.472 0.088 RESID 87 (L): N 119.090 119.090 116.186 2.904 RESID 87 (L): HA 3.970 3.970 4.054 -0.084 RESID 87 (L): C 177.420 177.420 176.727 0.693 RESID 87 (L): CA 56.290 56.290 54.959 1.331 RESID 87 (L): CB 42.280 42.280 41.767 0.513 RESID 87 (L): H 7.570 7.570 7.166 0.404 RESID 88 (Y): N 117.060 117.060 114.778 2.282 RESID 88 (Y): HA 4.590 4.590 4.732 -0.142 RESID 88 (Y): C 175.870 175.870 175.347 0.523 RESID 88 (Y): CA 57.840 57.840 55.293 2.547 RESID 88 (Y): CB 38.640 38.640 38.075 0.564 RESID 88 (Y): H 7.740 7.740 7.122 0.618 RESID 89 (S): N 115.980 115.980 115.674 0.306 RESID 89 (S): HA 4.440 4.440 4.460 -0.020 RESID 89 (S): C 174.460 174.460 174.535 -0.075 RESID 89 (S): CA 58.350 58.350 59.676 -1.326 RESID 89 (S): CB 63.990 63.990 63.220 0.770 RESID 89 (S): H 7.880 7.880 7.771 0.109 RESID 90 (V): N 120.910 120.910 120.346 0.564 RESID 90 (V): HA 4.140 4.140 4.321 -0.181 RESID 90 (V): C 175.720 175.720 174.160 1.560 RESID 90 (V): CA 62.270 62.270 62.273 -0.003 RESID 90 (V): CB 32.840 32.840 30.774 2.066 RESID 90 (V): H 8.020 8.020 7.665 0.355 RESID 91 (D): N 123.620 123.620 119.907 3.713 RESID 91 (D): HA 4.630 4.630 4.758 -0.128 RESID 91 (D): C 176.000 176.000 175.485 0.515 RESID 91 (D): CA 54.510 54.510 54.451 0.059 RESID 91 (D): CB 41.440 41.440 41.515 -0.075 RESID 91 (D): H 8.310 8.310 8.204 0.106 RESID 92 (E): N 122.170 122.170 119.852 2.318 RESID 92 (E): HA 4.360 4.360 4.745 -0.385 RESID 92 (E): C 175.660 175.660 177.141 -1.481 RESID 92 (E): CA 56.490 56.490 55.601 0.889 RESID 92 (E): CB 32.850 32.850 31.853 0.997 RESID 92 (E): H 8.320 8.320 8.053 0.267 N HA C CA CB H RESID 11 (S): 0.419 0.278 0.396 -1.844 1.410 -0.265 RESID 12 (S): -1.446 -0.243 0.369 0.836 -0.347 0.103 RESID 13 (G): -2.698 ----- -0.468 -0.500 ----- -0.227 RESID 14 (L): 3.727 -0.334 1.576 0.409 -0.033 0.081 RESID 15 (V): 4.631 -0.134 ----- -0.375 0.874 0.135 RESID 16 (P): ----- -0.211 0.353 -0.747 -0.576 ----- RESID 17 (R): 1.291 -0.143 1.010 0.018 0.475 -0.343 RESID 18 (G): 0.329 ----- 0.213 0.637 ----- 0.382 RESID 19 (S): 0.757 0.240 0.868 0.381 0.996 -0.421 RESID 20 (H): 3.218 -0.262 0.630 0.507 -0.218 0.416 RESID 21 (M): -3.498 -0.165 0.721 -0.249 -0.207 -0.281 RESID 22 (S): 0.797 -0.135 -0.684 -0.417 0.527 -0.158 RESID 23 (D): 1.020 0.037 -0.494 -0.628 0.423 0.008 RESID 24 (E): 2.023 0.014 0.110 -0.179 0.153 0.415 RESID 25 (K): 2.519 -0.102 -0.795 -0.061 -0.475 0.605 RESID 26 (T): -1.211 -0.024 -1.497 -1.342 0.632 0.592 RESID 27 (Q): -0.539 0.048 -0.228 -1.292 0.612 0.178 RESID 28 (L): 3.137 -0.219 0.460 1.835 0.116 -0.027 RESID 29 (I): -0.144 -0.185 -0.898 -0.321 1.621 0.143 RESID 30 (E): -0.042 -0.276 1.035 0.835 0.672 0.159 RESID 31 (A): 2.111 -0.591 -0.707 0.122 -0.593 0.310 RESID 32 (F): -0.818 0.055 -0.797 -2.075 0.706 0.274 RESID 33 (Y): 2.378 -0.386 0.207 0.988 1.184 -0.594 RESID 34 (N): 0.756 -0.126 0.629 -0.117 0.625 -0.230 RESID 35 (F): 2.043 -0.210 0.847 -0.010 -1.063 -0.178 RESID 36 (D): 1.676 -0.192 0.534 -0.414 0.400 0.040 RESID 37 (G): 1.241 ----- 0.151 -0.166 ----- -0.367 RESID 38 (D): 0.528 -0.038 ----- 1.921 0.865 0.039 RESID 39 (Y): 2.095 0.296 0.928 -0.315 1.700 0.122 RESID 40 (D): 2.854 0.193 -0.356 -0.379 0.539 0.119 RESID 41 (G): 3.137 ----- -0.631 0.801 ----- -0.304 RESID 42 (F): -1.300 0.817 0.319 -2.038 1.971 0.661 RESID 43 (V): -4.791 0.275 1.093 0.627 -2.701 0.651 RESID 44 (S): -0.553 0.305 0.513 1.241 0.289 0.936 RESID 45 (V): -0.978 0.286 -0.103 -0.513 0.477 -0.304 RESID 46 (E): 0.680 0.220 0.239 -0.035 0.339 0.790 RESID 47 (E): 2.131 -0.133 0.613 0.547 0.171 -0.115 RESID 48 (F): -0.309 -0.207 -0.745 0.314 -0.005 0.392 RESID 49 (R): -1.035 -0.319 -0.693 -0.525 0.224 -0.374 RESID 50 (G): -0.538 ----- -0.753 -0.176 ----- -0.523 RESID 51 (I): -0.348 -0.075 0.756 -0.333 -0.049 0.178 RESID 52 (I): -0.498 -0.155 ----- 0.434 1.197 -0.672 RESID 53 (R): 1.385 0.056 -0.017 0.834 -0.977 -0.443 RESID 54 (D): 1.530 -0.285 0.880 1.578 -0.418 -0.074 RESID 55 (G): -2.274 ----- -0.523 0.457 ----- 0.119 RESID 56 (L): 0.361 -0.055 ----- 0.585 0.390 0.319 RESID 57 (P): ----- 0.057 0.382 -0.803 -0.832 ----- RESID 58 (M): -2.636 -0.156 1.190 1.130 -0.536 -0.505 RESID 59 (T): -2.088 -0.037 -0.772 -0.116 1.087 0.280 RESID 60 (E): -4.998 0.256 0.935 0.091 0.453 -0.111 RESID 61 (A): -2.132 0.265 0.476 -0.310 0.195 -0.118 RESID 62 (E): -0.217 0.492 0.970 0.453 1.294 0.095 RESID 63 (I): 2.398 0.267 -0.998 1.076 0.867 0.676 RESID 64 (T): 1.197 -0.130 -0.234 -0.563 0.352 -0.280 RESID 65 (E): 0.977 -0.187 -2.272 0.898 0.126 -0.547 RESID 66 (F): 3.695 -0.225 0.485 2.438 -0.638 0.279 RESID 67 (F): -0.899 -0.508 0.515 1.307 -1.001 -0.106 RESID 68 (E): 0.466 -0.482 0.113 0.734 0.013 -0.087 RESID 69 (A): -1.950 -0.075 1.060 -0.053 0.590 -0.702 RESID 70 (A): -3.638 -0.329 -0.678 0.288 -0.660 0.460 RESID 71 (D): -1.240 0.110 ----- 1.434 -0.793 0.109 RESID 72 (P): ----- 0.062 0.836 0.336 -0.373 ----- RESID 73 (N): -1.548 0.303 -0.352 -1.079 -0.055 0.688 RESID 74 (N): 6.210 -0.527 ----- 0.642 0.945 -0.056 RESID 75 (T): -1.899 -0.197 ----- 2.366 1.974 1.907 RESID 76 (G): 3.081 ----- 0.136 -0.994 ----- 2.140 RESID 77 (F): 2.297 -0.020 ----- -0.183 0.419 0.602 RESID 78 (I): -3.533 -0.048 0.526 -0.985 -1.213 0.767 RESID 79 (D): -1.058 -0.625 -0.489 0.742 0.687 -0.077 RESID 80 (Y): -3.255 -0.034 0.491 -0.484 0.567 -0.260 RESID 81 (K): 0.052 0.053 0.390 -0.176 -0.173 0.044 RESID 82 (A): 0.289 -0.053 0.309 -0.174 0.118 -0.233 RESID 83 (F): 1.169 -0.045 -0.142 -0.014 -0.480 0.031 RESID 84 (A): -0.023 -0.385 0.415 1.517 -0.209 0.089 RESID 85 (A): -3.314 -0.166 1.459 0.109 -0.193 -0.614 RESID 86 (M): 0.392 -0.046 0.495 0.913 -0.459 0.088 RESID 87 (L): 2.904 -0.084 0.693 1.331 0.513 0.404 RESID 88 (Y): 2.282 -0.142 0.523 2.547 0.564 0.618 RESID 89 (S): 0.306 -0.020 -0.075 -1.326 0.770 0.109 RESID 90 (V): 0.564 -0.181 1.560 -0.003 2.066 0.355 RESID 91 (D): 3.713 -0.128 0.515 0.059 -0.075 0.106 RESID 92 (E): 2.318 -0.385 -1.481 0.889 0.997 0.267 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 79 Average Difference: -0.325 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 89 Average Difference: 0.036 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.761 ppm Count: 75 Average Difference: -0.162 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 82 Average Difference: -0.182 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 75 Average Difference: -0.251 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 79 Average Difference: -0.110 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.370 1.670 RESID 11 (S): N 116.840 116.840 114.146 2.694 RESID 11 (S): HA 4.430 4.430 4.575 -0.145 RESID 11 (S): C 174.630 174.630 174.200 0.430 RESID 11 (S): CA 58.350 58.350 58.573 -0.223 RESID 11 (S): CB 64.120 64.120 65.159 -1.038 RESID 11 (S): H 8.360 8.360 8.173 0.187 RESID 12 (S): N 118.030 118.030 117.349 0.681 RESID 12 (S): HA 4.440 4.440 4.687 -0.247 RESID 12 (S): C 174.880 174.880 174.426 0.454 RESID 12 (S): CA 58.680 58.680 58.248 0.432 RESID 12 (S): CB 63.890 63.890 64.495 -0.605 RESID 12 (S): H 8.490 8.490 7.765 0.725 RESID 13 (G): N 110.450 110.450 111.770 -1.320 RESID 13 (G): C 173.790 173.790 174.970 -1.180 RESID 13 (G): CA 45.460 45.460 45.520 -0.060 RESID 13 (G): H 8.390 8.390 8.530 -0.140 RESID 14 (L): N 121.310 121.310 124.135 -2.825 RESID 14 (L): HA 4.340 4.340 4.379 -0.039 RESID 14 (L): C 176.930 176.930 176.494 0.436 RESID 14 (L): CA 55.200 55.200 54.856 0.344 RESID 14 (L): CB 42.600 42.600 39.937 2.663 RESID 14 (L): H 8.020 8.020 8.167 -0.147 RESID 15 (V): N 121.550 121.550 121.021 0.529 RESID 15 (V): HA 4.370 4.370 3.773 0.597 RESID 15 (V): CA 59.720 59.720 61.801 -2.081 RESID 15 (V): CB 32.770 32.770 31.251 1.519 RESID 15 (V): H 8.030 8.030 7.970 0.060 RESID 16 (P): HA 4.370 4.370 4.374 -0.004 RESID 16 (P): C 176.720 176.720 176.625 0.095 RESID 16 (P): CA 62.650 62.650 62.654 -0.004 RESID 16 (P): CB 32.240 32.240 32.547 -0.307 RESID 17 (R): N 121.890 121.890 120.248 1.642 RESID 17 (R): HA 4.280 4.280 4.112 0.168 RESID 17 (R): C 176.940 176.940 177.191 -0.251 RESID 17 (R): CA 56.360 56.360 57.342 -0.982 RESID 17 (R): CB 31.050 31.050 30.165 0.885 RESID 17 (R): H 8.450 8.450 8.474 -0.024 RESID 18 (G): N 110.160 110.160 105.177 4.983 RESID 18 (G): C 174.110 174.110 174.329 -0.219 RESID 18 (G): CA 45.390 45.390 44.865 0.525 RESID 18 (G): H 8.480 8.480 8.181 0.299 RESID 19 (S): N 115.500 115.500 115.540 -0.040 RESID 19 (S): HA 4.400 4.400 4.474 -0.074 RESID 19 (S): C 174.380 174.380 173.781 0.599 RESID 19 (S): CA 58.610 58.610 58.779 -0.169 RESID 19 (S): CB 63.830 63.830 63.647 0.183 RESID 19 (S): H 8.210 8.210 8.622 -0.412 RESID 20 (H): N 120.770 120.770 118.159 2.611 RESID 20 (H): HA 4.610 4.610 4.588 0.022 RESID 20 (H): C 174.870 174.870 173.447 1.423 RESID 20 (H): CA 56.130 56.130 56.440 -0.310 RESID 20 (H): CB 29.710 29.710 30.432 -0.722 RESID 20 (H): H 8.590 8.590 8.470 0.120 RESID 21 (M): N 121.440 121.440 118.617 2.823 RESID 21 (M): HA 4.470 4.470 4.586 -0.116 RESID 21 (M): C 176.030 176.030 176.934 -0.904 RESID 21 (M): CA 55.490 55.490 56.461 -0.971 RESID 21 (M): CB 33.170 33.170 33.866 -0.696 RESID 21 (M): H 8.310 8.310 7.989 0.321 RESID 22 (S): N 116.860 116.860 113.941 2.919 RESID 22 (S): HA 4.430 4.430 4.662 -0.232 RESID 22 (S): C 174.630 174.630 175.131 -0.501 RESID 22 (S): CA 58.410 58.410 57.585 0.825 RESID 22 (S): CB 64.030 64.030 63.168 0.862 RESID 22 (S): H 8.340 8.340 8.451 -0.111 RESID 23 (D): N 122.660 122.660 121.789 0.871 RESID 23 (D): HA 4.550 4.550 4.575 -0.025 RESID 23 (D): C 176.860 176.860 177.407 -0.547 RESID 23 (D): CA 55.330 55.330 55.889 -0.559 RESID 23 (D): CB 41.000 41.000 40.342 0.658 RESID 23 (D): H 8.540 8.540 8.501 0.039 RESID 24 (E): N 120.400 120.400 118.544 1.856 RESID 24 (E): HA 4.140 4.140 4.124 0.016 RESID 24 (E): C 177.540 177.540 177.273 0.267 RESID 24 (E): CA 58.360 58.360 58.472 -0.112 RESID 24 (E): CB 29.750 29.750 29.555 0.195 RESID 24 (E): H 8.610 8.610 8.002 0.608 RESID 25 (K): N 120.390 120.390 118.589 1.801 RESID 25 (K): HA 4.190 4.190 4.299 -0.109 RESID 25 (K): C 177.490 177.490 178.402 -0.912 RESID 25 (K): CA 58.110 58.110 57.865 0.245 RESID 25 (K): CB 32.490 32.490 32.868 -0.378 RESID 25 (K): H 8.210 8.210 7.569 0.641 RESID 26 (T): N 114.880 114.880 116.143 -1.263 RESID 26 (T): HA 4.040 4.040 4.115 -0.075 RESID 26 (T): C 175.430 175.430 177.037 -1.607 RESID 26 (T): CA 64.620 64.620 65.896 -1.276 RESID 26 (T): CB 69.110 69.110 68.526 0.584 RESID 26 (T): H 8.080 8.080 7.426 0.654 RESID 27 (Q): N 120.940 120.940 121.122 -0.182 RESID 27 (Q): HA 4.190 4.190 4.134 0.056 RESID 27 (Q): C 177.280 177.280 177.524 -0.244 RESID 27 (Q): CA 57.550 57.550 58.510 -0.960 RESID 27 (Q): CB 29.090 29.090 28.460 0.630 RESID 27 (Q): H 8.240 8.240 7.967 0.273 RESID 28 (L): N 121.860 121.860 118.854 3.006 RESID 28 (L): HA 4.170 4.170 4.458 -0.288 RESID 28 (L): C 177.750 177.750 177.926 -0.176 RESID 28 (L): CA 57.080 57.080 55.482 1.598 RESID 28 (L): CB 42.270 42.270 42.641 -0.371 RESID 28 (L): H 7.950 7.950 7.725 0.225 RESID 29 (I): N 119.260 119.260 119.137 0.123 RESID 29 (I): HA 3.900 3.900 4.140 -0.240 RESID 29 (I): C 177.140 177.140 177.969 -0.829 RESID 29 (I): CA 63.300 63.300 63.674 -0.374 RESID 29 (I): CB 38.280 38.280 36.976 1.304 RESID 29 (I): H 7.950 7.950 7.919 0.031 RESID 30 (E): N 120.500 120.500 119.289 1.211 RESID 30 (E): HA 4.050 4.050 4.337 -0.287 RESID 30 (E): C 177.560 177.560 176.623 0.937 RESID 30 (E): CA 58.090 58.090 57.997 0.093 RESID 30 (E): CB 29.590 29.590 29.056 0.534 RESID 30 (E): H 8.220 8.220 8.144 0.076 RESID 31 (A): N 121.550 121.550 120.950 0.600 RESID 31 (A): HA 4.150 4.150 4.469 -0.319 RESID 31 (A): C 178.550 178.550 178.679 -0.129 RESID 31 (A): CA 53.800 53.800 53.674 0.126 RESID 31 (A): CB 18.630 18.630 19.344 -0.714 RESID 31 (A): H 7.890 7.890 7.801 0.089 RESID 32 (F): N 117.240 117.240 118.586 -1.346 RESID 32 (F): HA 4.300 4.300 4.259 0.041 RESID 32 (F): C 176.210 176.210 177.267 -1.057 RESID 32 (F): CA 59.340 59.340 61.019 -1.679 RESID 32 (F): CB 39.750 39.750 39.148 0.602 RESID 32 (F): H 7.930 7.930 7.828 0.102 RESID 33 (Y): N 119.050 119.050 116.548 2.502 RESID 33 (Y): HA 4.330 4.330 4.613 -0.283 RESID 33 (Y): C 175.680 175.680 175.659 0.021 RESID 33 (Y): CA 58.920 58.920 58.179 0.741 RESID 33 (Y): CB 38.540 38.540 37.496 1.044 RESID 33 (Y): H 7.950 7.950 8.329 -0.379 RESID 34 (N): N 118.390 118.390 118.754 -0.364 RESID 34 (N): HA 4.630 4.630 4.844 -0.214 RESID 34 (N): C 174.810 174.810 173.720 1.090 RESID 34 (N): CA 53.150 53.150 53.805 -0.655 RESID 34 (N): CB 38.980 38.980 39.733 -0.753 RESID 34 (N): H 7.960 7.960 8.125 -0.165 RESID 35 (F): N 120.670 120.670 119.369 1.301 RESID 35 (F): HA 4.450 4.450 4.550 -0.100 RESID 35 (F): C 175.310 175.310 173.480 1.830 RESID 35 (F): CA 58.320 58.320 57.972 0.348 RESID 35 (F): CB 39.420 39.420 40.114 -0.694 RESID 35 (F): H 7.830 7.830 7.769 0.061 RESID 36 (D): N 122.400 122.400 124.381 -1.981 RESID 36 (D): HA 4.590 4.590 4.552 0.038 RESID 36 (D): C 176.150 176.150 176.496 -0.346 RESID 36 (D): CA 54.070 54.070 53.586 0.484 RESID 36 (D): CB 41.320 41.320 41.173 0.147 RESID 36 (D): H 8.180 8.180 8.380 -0.200 RESID 37 (G): N 108.560 108.560 108.513 0.047 RESID 37 (G): C 173.660 173.660 174.089 -0.429 RESID 37 (G): CA 45.610 45.610 44.892 0.718 RESID 37 (G): H 7.680 7.680 7.488 0.192 RESID 38 (D): N 120.010 120.010 119.242 0.768 RESID 38 (D): HA 4.600 4.600 4.458 0.142 RESID 38 (D): CA 54.260 54.260 55.047 -0.787 RESID 38 (D): CB 41.450 41.450 39.756 1.694 RESID 38 (D): H 8.220 8.220 8.467 -0.247 RESID 39 (Y): N 121.030 121.030 115.509 5.521 RESID 39 (Y): HA 4.390 4.390 4.039 0.351 RESID 39 (Y): C 175.290 175.290 174.670 0.620 RESID 39 (Y): CA 58.200 58.200 59.876 -1.676 RESID 39 (Y): CB 39.170 39.170 36.834 2.336 RESID 39 (Y): H 8.090 8.090 8.274 -0.184 RESID 40 (D): N 122.020 122.020 120.359 1.661 RESID 40 (D): HA 4.600 4.600 4.643 -0.043 RESID 40 (D): C 175.970 175.970 176.994 -1.024 RESID 40 (D): CA 54.220 54.220 54.559 -0.339 RESID 40 (D): CB 41.520 41.520 42.094 -0.574 RESID 40 (D): H 8.200 8.200 8.132 0.068 RESID 41 (G): N 108.330 108.330 109.652 -1.322 RESID 41 (G): C 173.000 173.000 173.517 -0.517 RESID 41 (G): CA 45.420 45.420 45.473 -0.053 RESID 41 (G): H 7.830 7.830 7.914 -0.084 RESID 42 (F): N 118.600 118.600 118.611 -0.011 RESID 42 (F): HA 5.260 5.260 4.868 0.392 RESID 42 (F): C 175.660 175.660 174.027 1.633 RESID 42 (F): CA 57.160 57.160 57.586 -0.426 RESID 42 (F): CB 41.170 41.170 42.148 -0.978 RESID 42 (F): H 8.150 8.150 7.484 0.666 RESID 43 (V): N 119.180 119.180 124.777 -5.597 RESID 43 (V): HA 4.670 4.670 4.535 0.135 RESID 43 (V): C 175.110 175.110 174.788 0.322 RESID 43 (V): CA 60.620 60.620 60.278 0.342 RESID 43 (V): CB 32.880 32.880 34.483 -1.603 RESID 43 (V): H 9.070 9.070 8.736 0.334 RESID 44 (S): N 121.380 121.380 123.339 -1.959 RESID 44 (S): HA 4.570 4.570 4.667 -0.097 RESID 44 (S): C 175.660 175.660 175.370 0.290 RESID 44 (S): CA 57.720 57.720 58.387 -0.667 RESID 44 (S): CB 63.690 63.690 64.134 -0.444 RESID 44 (S): H 9.140 9.140 8.717 0.423 RESID 45 (V): N 122.720 122.720 120.218 2.502 RESID 45 (V): HA 3.500 3.500 3.290 0.210 RESID 45 (V): C 177.240 177.240 177.608 -0.368 RESID 45 (V): CA 66.270 66.270 65.497 0.773 RESID 45 (V): CB 31.450 31.450 30.899 0.551 RESID 45 (V): H 8.140 8.140 8.619 -0.479 RESID 46 (E): N 118.990 118.990 119.754 -0.764 RESID 46 (E): HA 3.980 3.980 4.003 -0.023 RESID 46 (E): C 179.460 179.460 178.612 0.848 RESID 46 (E): CA 59.560 59.560 59.296 0.264 RESID 46 (E): CB 29.160 29.160 29.221 -0.061 RESID 46 (E): H 8.230 8.230 7.595 0.635 RESID 47 (E): N 120.120 120.120 119.478 0.642 RESID 47 (E): HA 4.080 4.080 4.042 0.038 RESID 47 (E): C 179.170 179.170 178.861 0.309 RESID 47 (E): CA 58.890 58.890 58.953 -0.063 RESID 47 (E): CB 29.820 29.820 29.520 0.300 RESID 47 (E): H 7.880 7.880 7.604 0.276 RESID 48 (F): N 120.830 120.830 118.628 2.202 RESID 48 (F): HA 4.190 4.190 4.129 0.061 RESID 48 (F): C 176.920 176.920 177.702 -0.782 RESID 48 (F): CA 60.870 60.870 60.342 0.528 RESID 48 (F): CB 39.260 39.260 38.889 0.371 RESID 48 (F): H 8.600 8.600 7.708 0.892 RESID 49 (R): N 118.470 118.470 120.121 -1.651 RESID 49 (R): HA 3.860 3.860 4.101 -0.241 RESID 49 (R): C 178.090 178.090 178.682 -0.592 RESID 49 (R): CA 60.070 60.070 60.259 -0.189 RESID 49 (R): CB 30.140 30.140 29.791 0.349 RESID 49 (R): H 8.650 8.650 7.963 0.687 RESID 50 (G): N 105.080 105.080 105.034 0.046 RESID 50 (G): C 175.090 175.090 176.207 -1.117 RESID 50 (G): CA 46.680 46.680 47.041 -0.360 RESID 50 (G): H 7.620 7.620 7.960 -0.340 RESID 51 (I): N 121.440 121.440 121.226 0.214 RESID 51 (I): HA 3.830 3.830 4.125 -0.295 RESID 51 (I): C 178.300 178.300 177.385 0.915 RESID 51 (I): CA 63.840 63.840 63.451 0.389 RESID 51 (I): CB 38.310 38.310 38.884 -0.574 RESID 51 (I): H 7.470 7.470 7.331 0.139 RESID 52 (I): N 118.930 118.930 119.520 -0.590 RESID 52 (I): HA 3.740 3.740 3.824 -0.084 RESID 52 (I): CA 63.760 63.760 62.848 0.912 RESID 52 (I): CB 38.030 38.030 36.895 1.135 RESID 52 (I): H 7.790 7.790 8.426 -0.636 RESID 53 (R): N 120.140 120.140 119.555 0.585 RESID 53 (R): HA 4.090 4.090 3.969 0.121 RESID 53 (R): C 177.380 177.380 177.137 0.243 RESID 53 (R): CA 60.110 60.110 59.273 0.837 RESID 53 (R): CB 29.580 29.580 30.590 -1.010 RESID 53 (R): H 7.930 7.930 8.381 -0.451 RESID 54 (D): N 117.500 117.500 116.262 1.238 RESID 54 (D): HA 4.600 4.600 4.849 -0.249 RESID 54 (D): C 176.930 176.930 176.411 0.519 RESID 54 (D): CA 55.540 55.540 54.313 1.227 RESID 54 (D): CB 41.100 41.100 41.406 -0.306 RESID 54 (D): H 7.870 7.870 8.212 -0.342 RESID 55 (G): N 106.370 106.370 108.313 -1.943 RESID 55 (G): C 173.460 173.460 173.927 -0.467 RESID 55 (G): CA 46.000 46.000 45.400 0.600 RESID 55 (G): H 7.880 7.880 7.557 0.323 RESID 56 (L): N 122.630 122.630 122.000 0.630 RESID 56 (L): HA 4.770 4.770 4.817 -0.047 RESID 56 (L): CA 52.490 52.490 51.326 1.164 RESID 56 (L): CB 43.120 43.120 42.849 0.271 RESID 56 (L): H 8.220 8.220 7.905 0.315 RESID 57 (P): HA 4.580 4.580 4.498 0.082 RESID 57 (P): C 176.150 176.150 175.809 0.341 RESID 57 (P): CA 62.420 62.420 62.524 -0.104 RESID 57 (P): CB 30.740 30.740 30.002 0.738 RESID 58 (M): N 121.810 121.810 121.295 0.515 RESID 58 (M): HA 4.630 4.630 4.443 0.187 RESID 58 (M): C 176.150 176.150 175.571 0.579 RESID 58 (M): CA 55.560 55.560 55.440 0.120 RESID 58 (M): CB 36.820 36.820 34.196 2.624 RESID 58 (M): H 7.690 7.690 7.893 -0.203 RESID 59 (T): N 114.180 114.180 114.609 -0.429 RESID 59 (T): HA 4.450 4.450 4.425 0.025 RESID 59 (T): C 175.170 175.170 175.701 -0.531 RESID 59 (T): CA 60.780 60.780 60.745 0.035 RESID 59 (T): CB 71.060 71.060 69.617 1.443 RESID 59 (T): H 8.940 8.940 8.153 0.786 RESID 60 (E): N 120.620 120.620 125.107 -4.487 RESID 60 (E): HA 4.010 4.010 3.681 0.329 RESID 60 (E): C 179.010 179.010 178.151 0.859 RESID 60 (E): CA 59.820 59.820 59.734 0.086 RESID 60 (E): CB 29.050 29.050 28.539 0.511 RESID 60 (E): H 8.850 8.850 8.912 -0.062 RESID 61 (A): N 121.080 121.080 122.333 -1.253 RESID 61 (A): HA 4.140 4.140 3.891 0.249 RESID 61 (A): C 180.350 180.350 179.886 0.464 RESID 61 (A): CA 55.090 55.090 55.178 -0.088 RESID 61 (A): CB 18.210 18.210 18.000 0.210 RESID 61 (A): H 8.370 8.370 8.346 0.024 RESID 62 (E): N 118.890 118.890 118.756 0.134 RESID 62 (E): HA 4.000 4.000 3.514 0.486 RESID 62 (E): C 179.690 179.690 178.523 1.167 RESID 62 (E): CA 58.990 58.990 58.375 0.615 RESID 62 (E): CB 30.310 30.310 28.370 1.940 RESID 62 (E): H 7.680 7.680 7.744 -0.064 RESID 63 (I): N 122.340 122.340 119.865 2.475 RESID 63 (I): HA 3.570 3.570 3.195 0.375 RESID 63 (I): C 177.260 177.260 178.202 -0.942 RESID 63 (I): CA 65.890 65.890 64.641 1.249 RESID 63 (I): CB 37.980 37.980 36.867 1.113 RESID 63 (I): H 8.420 8.420 7.583 0.837 RESID 64 (T): N 116.970 116.970 116.054 0.916 RESID 64 (T): HA 3.940 3.940 3.920 0.020 RESID 64 (T): C 176.520 176.520 176.618 -0.098 RESID 64 (T): CA 67.060 67.060 67.404 -0.344 RESID 64 (T): CB 68.750 68.750 68.208 0.542 RESID 64 (T): H 8.310 8.310 8.393 -0.083 RESID 65 (E): N 120.760 120.760 120.144 0.616 RESID 65 (E): HA 4.030 4.030 4.197 -0.167 RESID 65 (E): C 175.830 175.830 178.816 -2.986 RESID 65 (E): CA 59.500 59.500 59.133 0.367 RESID 65 (E): CB 29.770 29.770 29.490 0.280 RESID 65 (E): H 7.970 7.970 8.528 -0.558 RESID 66 (F): N 120.940 120.940 118.186 2.754 RESID 66 (F): HA 4.240 4.240 4.431 -0.191 RESID 66 (F): C 177.330 177.330 177.257 0.073 RESID 66 (F): CA 61.200 61.200 58.714 2.486 RESID 66 (F): CB 38.530 38.530 39.380 -0.850 RESID 66 (F): H 8.100 8.100 7.800 0.300 RESID 67 (F): N 118.110 118.110 119.021 -0.911 RESID 67 (F): HA 3.950 3.950 4.430 -0.480 RESID 67 (F): C 178.090 178.090 177.862 0.228 RESID 67 (F): CA 61.200 61.200 58.863 2.337 RESID 67 (F): CB 38.250 38.250 38.483 -0.233 RESID 67 (F): H 8.380 8.380 8.720 -0.340 RESID 68 (E): N 119.650 119.650 117.763 1.887 RESID 68 (E): HA 4.010 4.010 4.389 -0.379 RESID 68 (E): C 177.910 177.910 177.001 0.909 RESID 68 (E): CA 59.240 59.240 57.855 1.385 RESID 68 (E): CB 29.370 29.370 29.924 -0.554 RESID 68 (E): H 8.230 8.230 8.360 -0.130 RESID 69 (A): N 119.090 119.090 120.458 -1.368 RESID 69 (A): HA 4.180 4.180 4.438 -0.258 RESID 69 (A): C 179.030 179.030 178.302 0.728 RESID 69 (A): CA 53.600 53.600 53.575 0.025 RESID 69 (A): CB 18.780 18.780 18.595 0.185 RESID 69 (A): H 7.340 7.340 7.661 -0.321 RESID 70 (A): N 118.670 118.670 119.886 -1.216 RESID 70 (A): HA 4.020 4.020 4.303 -0.283 RESID 70 (A): C 176.820 176.820 176.551 0.269 RESID 70 (A): CA 53.090 53.090 52.720 0.370 RESID 70 (A): CB 19.610 19.610 20.341 -0.731 RESID 70 (A): H 8.050 8.050 7.698 0.352 RESID 71 (D): N 116.780 116.780 118.496 -1.716 RESID 71 (D): HA 5.220 5.220 5.096 0.124 RESID 71 (D): CA 52.150 52.150 50.319 1.831 RESID 71 (D): CB 40.910 40.910 42.291 -1.381 RESID 71 (D): H 8.010 8.010 7.586 0.424 RESID 72 (P): HA 4.470 4.470 4.398 0.072 RESID 72 (P): C 177.970 177.970 177.345 0.625 RESID 72 (P): CA 64.910 64.910 64.281 0.629 RESID 72 (P): CB 31.880 31.880 32.569 -0.689 RESID 73 (N): N 114.930 114.930 115.594 -0.664 RESID 73 (N): HA 4.880 4.880 4.714 0.166 RESID 73 (N): C 174.880 174.880 175.034 -0.154 RESID 73 (N): CA 52.840 52.840 53.114 -0.274 RESID 73 (N): CB 38.380 38.380 38.651 -0.271 RESID 73 (N): H 9.030 9.030 8.147 0.883 RESID 74 (N): N 118.340 118.340 113.913 4.427 RESID 74 (N): HA 4.360 4.360 4.435 -0.075 RESID 74 (N): CA 54.590 54.590 54.093 0.497 RESID 74 (N): CB 37.160 37.160 36.343 0.817 RESID 74 (N): H 8.320 8.320 8.172 0.148 RESID 75 (T): N 113.450 113.450 113.804 -0.354 RESID 75 (T): HA 4.210 4.210 4.445 -0.235 RESID 75 (T): CA 63.410 63.410 60.630 2.780 RESID 75 (T): CB 70.540 70.540 68.686 1.854 RESID 75 (T): H 9.870 9.870 8.471 1.399 RESID 76 (G): N 111.810 111.810 109.095 2.715 RESID 76 (G): C 173.670 173.670 173.833 -0.163 RESID 76 (G): CA 45.120 45.120 45.957 -0.837 RESID 76 (G): H 10.250 10.250 8.308 1.942 RESID 77 (F): N 120.560 120.560 119.198 1.362 RESID 77 (F): HA 5.150 5.150 5.080 0.070 RESID 77 (F): CA 57.180 57.180 56.196 0.984 RESID 77 (F): CB 43.500 43.500 41.909 1.591 RESID 77 (F): H 8.110 8.110 8.522 -0.412 RESID 78 (I): N 116.410 116.410 125.035 -8.625 RESID 78 (I): HA 4.390 4.390 3.905 0.485 RESID 78 (I): C 174.770 174.770 174.230 0.540 RESID 78 (I): CA 59.190 59.190 59.387 -0.197 RESID 78 (I): CB 41.180 41.180 40.261 0.919 RESID 78 (I): H 8.930 8.930 7.730 1.200 RESID 79 (D): N 125.220 125.220 125.995 -0.775 RESID 79 (D): HA 4.500 4.500 4.897 -0.397 RESID 79 (D): C 176.490 176.490 177.130 -0.640 RESID 79 (D): CA 53.310 53.310 53.262 0.048 RESID 79 (D): CB 41.370 41.370 40.297 1.073 RESID 79 (D): H 8.610 8.610 8.542 0.068 RESID 80 (Y): N 125.760 125.760 128.274 -2.514 RESID 80 (Y): HA 3.990 3.990 4.044 -0.054 RESID 80 (Y): C 177.140 177.140 176.675 0.465 RESID 80 (Y): CA 61.580 61.580 62.159 -0.579 RESID 80 (Y): CB 38.890 38.890 38.499 0.391 RESID 80 (Y): H 8.460 8.460 8.337 0.123 RESID 81 (K): N 118.320 118.320 118.767 -0.447 RESID 81 (K): HA 3.900 3.900 3.761 0.139 RESID 81 (K): C 179.090 179.090 178.439 0.651 RESID 81 (K): CA 59.580 59.580 59.556 0.024 RESID 81 (K): CB 31.760 31.760 31.762 -0.002 RESID 81 (K): H 8.410 8.410 8.356 0.054 RESID 82 (A): N 122.050 122.050 121.785 0.265 RESID 82 (A): HA 4.130 4.130 4.141 -0.011 RESID 82 (A): C 179.740 179.740 179.563 0.177 RESID 82 (A): CA 54.520 54.520 54.757 -0.236 RESID 82 (A): CB 18.540 18.540 18.321 0.219 RESID 82 (A): H 7.770 7.770 7.883 -0.113 RESID 83 (F): N 117.810 117.810 117.048 0.762 RESID 83 (F): HA 4.290 4.290 4.469 -0.179 RESID 83 (F): C 176.460 176.460 176.624 -0.164 RESID 83 (F): CA 60.030 60.030 59.733 0.296 RESID 83 (F): CB 39.520 39.520 39.891 -0.371 RESID 83 (F): H 7.780 7.780 7.912 -0.132 RESID 84 (A): N 121.530 121.530 121.951 -0.421 RESID 84 (A): HA 3.660 3.660 4.167 -0.507 RESID 84 (A): C 179.010 179.010 178.929 0.081 RESID 84 (A): CA 55.030 55.030 53.964 1.066 RESID 84 (A): CB 18.130 18.130 18.130 0.000 RESID 84 (A): H 8.290 8.290 8.282 0.008 RESID 85 (A): N 117.720 117.720 120.042 -2.322 RESID 85 (A): HA 4.080 4.080 4.224 -0.144 RESID 85 (A): C 179.570 179.570 178.284 1.286 RESID 85 (A): CA 54.370 54.370 54.329 0.041 RESID 85 (A): CB 18.290 18.290 18.337 -0.047 RESID 85 (A): H 7.700 7.700 8.476 -0.776 RESID 86 (M): N 116.570 116.570 115.011 1.559 RESID 86 (M): HA 4.160 4.160 4.124 0.036 RESID 86 (M): C 177.360 177.360 178.350 -0.990 RESID 86 (M): CA 57.380 57.380 58.327 -0.946 RESID 86 (M): CB 32.720 32.720 32.506 0.214 RESID 86 (M): H 7.560 7.560 7.349 0.211 RESID 87 (L): N 119.090 119.090 117.409 1.681 RESID 87 (L): HA 3.970 3.970 4.182 -0.212 RESID 87 (L): C 177.420 177.420 177.226 0.194 RESID 87 (L): CA 56.290 56.290 55.756 0.534 RESID 87 (L): CB 42.280 42.280 41.806 0.474 RESID 87 (L): H 7.570 7.570 7.553 0.017 RESID 88 (Y): N 117.060 117.060 115.983 1.077 RESID 88 (Y): HA 4.590 4.590 4.655 -0.065 RESID 88 (Y): C 175.870 175.870 174.724 1.146 RESID 88 (Y): CA 57.840 57.840 56.214 1.626 RESID 88 (Y): CB 38.640 38.640 38.543 0.097 RESID 88 (Y): H 7.740 7.740 7.418 0.322 RESID 89 (S): N 115.980 115.980 118.098 -2.118 RESID 89 (S): HA 4.440 4.440 4.436 0.004 RESID 89 (S): C 174.460 174.460 174.657 -0.197 RESID 89 (S): CA 58.350 58.350 59.858 -1.508 RESID 89 (S): CB 63.990 63.990 62.879 1.111 RESID 89 (S): H 7.880 7.880 7.715 0.165 RESID 90 (V): N 120.910 120.910 125.047 -4.137 RESID 90 (V): HA 4.140 4.140 4.366 -0.226 RESID 90 (V): C 175.720 175.720 173.977 1.743 RESID 90 (V): CA 62.270 62.270 62.528 -0.258 RESID 90 (V): CB 32.840 32.840 32.714 0.126 RESID 90 (V): H 8.020 8.020 8.296 -0.276 RESID 91 (D): N 123.620 123.620 121.013 2.607 RESID 91 (D): HA 4.630 4.630 4.787 -0.157 RESID 91 (D): C 176.000 176.000 175.389 0.611 RESID 91 (D): CA 54.510 54.510 53.952 0.558 RESID 91 (D): CB 41.440 41.440 42.818 -1.378 RESID 91 (D): H 8.310 8.310 7.803 0.507 RESID 92 (E): N 122.170 122.170 120.049 2.121 RESID 92 (E): HA 4.360 4.360 4.471 -0.111 RESID 92 (E): C 175.660 175.660 176.136 -0.476 RESID 92 (E): CA 56.490 56.490 56.352 0.138 RESID 92 (E): CB 32.850 32.850 29.794 3.056 RESID 92 (E): H 8.320 8.320 8.567 -0.247 N HA C CA CB H RESID 11 (S): 2.694 -0.145 0.430 -0.223 -1.038 0.187 RESID 12 (S): 0.681 -0.247 0.454 0.432 -0.605 0.725 RESID 13 (G): -1.320 ----- -1.180 -0.060 ----- -0.140 RESID 14 (L): -2.825 -0.039 0.436 0.344 2.663 -0.147 RESID 15 (V): 0.529 0.597 ----- -2.081 1.519 0.060 RESID 16 (P): ----- -0.004 0.095 -0.004 -0.307 ----- RESID 17 (R): 1.642 0.168 -0.251 -0.982 0.885 -0.024 RESID 18 (G): 4.983 ----- -0.219 0.525 ----- 0.299 RESID 19 (S): -0.040 -0.074 0.599 -0.169 0.183 -0.412 RESID 20 (H): 2.611 0.022 1.423 -0.310 -0.722 0.120 RESID 21 (M): 2.823 -0.116 -0.904 -0.971 -0.696 0.321 RESID 22 (S): 2.919 -0.232 -0.501 0.825 0.862 -0.111 RESID 23 (D): 0.871 -0.025 -0.547 -0.559 0.658 0.039 RESID 24 (E): 1.856 0.016 0.267 -0.112 0.195 0.608 RESID 25 (K): 1.801 -0.109 -0.912 0.245 -0.378 0.641 RESID 26 (T): -1.263 -0.075 -1.607 -1.276 0.584 0.654 RESID 27 (Q): -0.182 0.056 -0.244 -0.960 0.630 0.273 RESID 28 (L): 3.006 -0.288 -0.176 1.598 -0.371 0.225 RESID 29 (I): 0.123 -0.240 -0.829 -0.374 1.304 0.031 RESID 30 (E): 1.211 -0.287 0.937 0.093 0.534 0.076 RESID 31 (A): 0.600 -0.319 -0.129 0.126 -0.714 0.089 RESID 32 (F): -1.346 0.041 -1.057 -1.679 0.602 0.102 RESID 33 (Y): 2.502 -0.283 0.021 0.741 1.044 -0.379 RESID 34 (N): -0.364 -0.214 1.090 -0.655 -0.753 -0.165 RESID 35 (F): 1.301 -0.100 1.830 0.348 -0.694 0.061 RESID 36 (D): -1.981 0.038 -0.346 0.484 0.147 -0.200 RESID 37 (G): 0.047 ----- -0.429 0.718 ----- 0.192 RESID 38 (D): 0.768 0.142 ----- -0.787 1.694 -0.247 RESID 39 (Y): 5.521 0.351 0.620 -1.676 2.336 -0.184 RESID 40 (D): 1.661 -0.043 -1.024 -0.339 -0.574 0.068 RESID 41 (G): -1.322 ----- -0.517 -0.053 ----- -0.084 RESID 42 (F): -0.011 0.392 1.633 -0.426 -0.978 0.666 RESID 43 (V): -5.597 0.135 0.322 0.342 -1.603 0.334 RESID 44 (S): -1.959 -0.097 0.290 -0.667 -0.444 0.423 RESID 45 (V): 2.502 0.210 -0.368 0.773 0.551 -0.479 RESID 46 (E): -0.764 -0.023 0.848 0.264 -0.061 0.635 RESID 47 (E): 0.642 0.038 0.309 -0.063 0.300 0.276 RESID 48 (F): 2.202 0.061 -0.782 0.528 0.371 0.892 RESID 49 (R): -1.651 -0.241 -0.592 -0.189 0.349 0.687 RESID 50 (G): 0.046 ----- -1.117 -0.360 ----- -0.340 RESID 51 (I): 0.214 -0.295 0.915 0.389 -0.574 0.139 RESID 52 (I): -0.590 -0.084 ----- 0.912 1.135 -0.636 RESID 53 (R): 0.585 0.121 0.243 0.837 -1.010 -0.451 RESID 54 (D): 1.238 -0.249 0.519 1.227 -0.306 -0.342 RESID 55 (G): -1.943 ----- -0.467 0.600 ----- 0.323 RESID 56 (L): 0.630 -0.047 ----- 1.164 0.271 0.315 RESID 57 (P): ----- 0.082 0.341 -0.104 0.738 ----- RESID 58 (M): 0.515 0.187 0.579 0.120 2.624 -0.203 RESID 59 (T): -0.429 0.025 -0.531 0.035 1.443 0.786 RESID 60 (E): -4.487 0.329 0.859 0.086 0.511 -0.062 RESID 61 (A): -1.253 0.249 0.464 -0.088 0.210 0.024 RESID 62 (E): 0.134 0.486 1.167 0.615 1.940 -0.064 RESID 63 (I): 2.475 0.375 -0.942 1.249 1.113 0.837 RESID 64 (T): 0.916 0.020 -0.098 -0.344 0.542 -0.083 RESID 65 (E): 0.616 -0.167 -2.986 0.367 0.280 -0.558 RESID 66 (F): 2.754 -0.191 0.073 2.486 -0.850 0.300 RESID 67 (F): -0.911 -0.480 0.228 2.337 -0.233 -0.340 RESID 68 (E): 1.887 -0.379 0.909 1.385 -0.554 -0.130 RESID 69 (A): -1.368 -0.258 0.728 0.025 0.185 -0.321 RESID 70 (A): -1.216 -0.283 0.269 0.370 -0.731 0.352 RESID 71 (D): -1.716 0.124 ----- 1.831 -1.381 0.424 RESID 72 (P): ----- 0.072 0.625 0.629 -0.689 ----- RESID 73 (N): -0.664 0.166 -0.154 -0.274 -0.271 0.883 RESID 74 (N): 4.427 -0.075 ----- 0.497 0.817 0.148 RESID 75 (T): -0.354 -0.235 ----- 2.780 1.854 1.399 RESID 76 (G): 2.715 ----- -0.163 -0.837 ----- 1.942 RESID 77 (F): 1.362 0.070 ----- 0.984 1.591 -0.412 RESID 78 (I): -8.625 0.485 0.540 -0.197 0.919 1.200 RESID 79 (D): -0.775 -0.397 -0.640 0.048 1.073 0.068 RESID 80 (Y): -2.514 -0.054 0.465 -0.579 0.391 0.123 RESID 81 (K): -0.447 0.139 0.651 0.024 -0.002 0.054 RESID 82 (A): 0.265 -0.011 0.177 -0.236 0.219 -0.113 RESID 83 (F): 0.762 -0.179 -0.164 0.296 -0.371 -0.132 RESID 84 (A): -0.421 -0.507 0.081 1.066 0.000 0.008 RESID 85 (A): -2.322 -0.144 1.286 0.041 -0.047 -0.776 RESID 86 (M): 1.559 0.036 -0.990 -0.946 0.214 0.211 RESID 87 (L): 1.681 -0.212 0.194 0.534 0.474 0.017 RESID 88 (Y): 1.077 -0.065 1.146 1.626 0.097 0.322 RESID 89 (S): -2.118 0.004 -0.197 -1.508 1.111 0.165 RESID 90 (V): -4.137 -0.226 1.743 -0.258 0.126 -0.276 RESID 91 (D): 2.607 -0.157 0.611 0.558 -1.378 0.507 RESID 92 (E): 2.121 -0.111 -0.476 0.138 3.056 -0.247 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 79 Average Difference: -0.243 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 89 Average Difference: -0.004 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 75 Average Difference: -0.087 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 82 Average Difference: -0.162 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 75 Average Difference: -0.293 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 79 Average Difference: -0.141 +/- 0.461 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.523 1.517 RESID 11 (S): N 116.840 116.840 114.771 2.069 RESID 11 (S): HA 4.430 4.430 4.664 -0.234 RESID 11 (S): C 174.630 174.630 173.800 0.830 RESID 11 (S): CA 58.350 58.350 58.019 0.331 RESID 11 (S): CB 64.120 64.120 64.023 0.097 RESID 11 (S): H 8.360 8.360 8.352 0.008 RESID 12 (S): N 118.030 118.030 115.731 2.299 RESID 12 (S): HA 4.440 4.440 4.171 0.269 RESID 12 (S): C 174.880 174.880 175.008 -0.128 RESID 12 (S): CA 58.680 58.680 59.762 -1.082 RESID 12 (S): CB 63.890 63.890 63.487 0.403 RESID 12 (S): H 8.490 8.490 8.492 -0.002 RESID 13 (G): N 110.450 110.450 107.596 2.854 RESID 13 (G): C 173.790 173.790 174.798 -1.008 RESID 13 (G): CA 45.460 45.460 44.937 0.523 RESID 13 (G): H 8.390 8.390 8.379 0.011 RESID 14 (L): N 121.310 121.310 122.109 -0.799 RESID 14 (L): HA 4.340 4.340 4.331 0.009 RESID 14 (L): C 176.930 176.930 176.656 0.274 RESID 14 (L): CA 55.200 55.200 56.606 -1.406 RESID 14 (L): CB 42.600 42.600 42.177 0.423 RESID 14 (L): H 8.020 8.020 8.256 -0.236 RESID 15 (V): N 121.550 121.550 112.519 9.031 RESID 15 (V): HA 4.370 4.370 4.508 -0.138 RESID 15 (V): CA 59.720 59.720 59.187 0.533 RESID 15 (V): CB 32.770 32.770 30.843 1.927 RESID 15 (V): H 8.030 8.030 7.643 0.387 RESID 16 (P): HA 4.370 4.370 4.354 0.016 RESID 16 (P): C 176.720 176.720 177.403 -0.683 RESID 16 (P): CA 62.650 62.650 64.469 -1.819 RESID 16 (P): CB 32.240 32.240 32.284 -0.044 RESID 17 (R): N 121.890 121.890 116.877 5.013 RESID 17 (R): HA 4.280 4.280 4.288 -0.008 RESID 17 (R): C 176.940 176.940 175.335 1.605 RESID 17 (R): CA 56.360 56.360 56.044 0.316 RESID 17 (R): CB 31.050 31.050 29.865 1.185 RESID 17 (R): H 8.450 8.450 8.022 0.428 RESID 18 (G): N 110.160 110.160 109.502 0.658 RESID 18 (G): C 174.110 174.110 173.537 0.573 RESID 18 (G): CA 45.390 45.390 45.264 0.126 RESID 18 (G): H 8.480 8.480 8.103 0.377 RESID 19 (S): N 115.500 115.500 114.238 1.262 RESID 19 (S): HA 4.400 4.400 4.482 -0.082 RESID 19 (S): C 174.380 174.380 174.495 -0.115 RESID 19 (S): CA 58.610 58.610 57.949 0.661 RESID 19 (S): CB 63.830 63.830 64.002 -0.172 RESID 19 (S): H 8.210 8.210 8.033 0.177 RESID 20 (H): N 120.770 120.770 126.362 -5.592 RESID 20 (H): HA 4.610 4.610 4.797 -0.187 RESID 20 (H): C 174.870 174.870 174.914 -0.044 RESID 20 (H): CA 56.130 56.130 55.910 0.220 RESID 20 (H): CB 29.710 29.710 30.185 -0.475 RESID 20 (H): H 8.590 8.590 8.851 -0.261 RESID 21 (M): N 121.440 121.440 118.103 3.337 RESID 21 (M): HA 4.470 4.470 4.909 -0.439 RESID 21 (M): C 176.030 176.030 175.972 0.058 RESID 21 (M): CA 55.490 55.490 55.856 -0.366 RESID 21 (M): CB 33.170 33.170 33.934 -0.764 RESID 21 (M): H 8.310 8.310 7.578 0.732 RESID 22 (S): N 116.860 116.860 116.049 0.811 RESID 22 (S): HA 4.430 4.430 4.566 -0.136 RESID 22 (S): C 174.630 174.630 175.303 -0.673 RESID 22 (S): CA 58.410 58.410 58.894 -0.484 RESID 22 (S): CB 64.030 64.030 63.843 0.187 RESID 22 (S): H 8.340 8.340 8.264 0.076 RESID 23 (D): N 122.660 122.660 123.632 -0.972 RESID 23 (D): HA 4.550 4.550 4.534 0.016 RESID 23 (D): C 176.860 176.860 177.615 -0.755 RESID 23 (D): CA 55.330 55.330 56.291 -0.961 RESID 23 (D): CB 41.000 41.000 40.318 0.682 RESID 23 (D): H 8.540 8.540 8.472 0.068 RESID 24 (E): N 120.400 120.400 119.328 1.072 RESID 24 (E): HA 4.140 4.140 4.099 0.041 RESID 24 (E): C 177.540 177.540 177.400 0.140 RESID 24 (E): CA 58.360 58.360 58.505 -0.145 RESID 24 (E): CB 29.750 29.750 29.265 0.485 RESID 24 (E): H 8.610 8.610 8.145 0.465 RESID 25 (K): N 120.390 120.390 119.669 0.721 RESID 25 (K): HA 4.190 4.190 4.234 -0.044 RESID 25 (K): C 177.490 177.490 178.130 -0.640 RESID 25 (K): CA 58.110 58.110 58.287 -0.177 RESID 25 (K): CB 32.490 32.490 32.885 -0.395 RESID 25 (K): H 8.210 8.210 7.758 0.452 RESID 26 (T): N 114.880 114.880 116.364 -1.484 RESID 26 (T): HA 4.040 4.040 4.067 -0.027 RESID 26 (T): C 175.430 175.430 177.220 -1.790 RESID 26 (T): CA 64.620 64.620 66.032 -1.413 RESID 26 (T): CB 69.110 69.110 68.282 0.828 RESID 26 (T): H 8.080 8.080 7.964 0.116 RESID 27 (Q): N 120.940 120.940 121.026 -0.086 RESID 27 (Q): HA 4.190 4.190 4.104 0.086 RESID 27 (Q): C 177.280 177.280 177.591 -0.311 RESID 27 (Q): CA 57.550 57.550 58.561 -1.011 RESID 27 (Q): CB 29.090 29.090 28.455 0.635 RESID 27 (Q): H 8.240 8.240 7.904 0.336 RESID 28 (L): N 121.860 121.860 119.265 2.595 RESID 28 (L): HA 4.170 4.170 4.428 -0.258 RESID 28 (L): C 177.750 177.750 177.492 0.258 RESID 28 (L): CA 57.080 57.080 55.362 1.718 RESID 28 (L): CB 42.270 42.270 42.169 0.101 RESID 28 (L): H 7.950 7.950 8.236 -0.286 RESID 29 (I): N 119.260 119.260 119.347 -0.087 RESID 29 (I): HA 3.900 3.900 4.129 -0.229 RESID 29 (I): C 177.140 177.140 177.374 -0.234 RESID 29 (I): CA 63.300 63.300 63.723 -0.423 RESID 29 (I): CB 38.280 38.280 36.966 1.314 RESID 29 (I): H 7.950 7.950 7.698 0.252 RESID 30 (E): N 120.500 120.500 117.883 2.617 RESID 30 (E): HA 4.050 4.050 4.264 -0.214 RESID 30 (E): C 177.560 177.560 176.415 1.145 RESID 30 (E): CA 58.090 58.090 57.622 0.468 RESID 30 (E): CB 29.590 29.590 29.117 0.473 RESID 30 (E): H 8.220 8.220 7.970 0.250 RESID 31 (A): N 121.550 121.550 120.513 1.037 RESID 31 (A): HA 4.150 4.150 4.393 -0.243 RESID 31 (A): C 178.550 178.550 179.331 -0.781 RESID 31 (A): CA 53.800 53.800 54.374 -0.574 RESID 31 (A): CB 18.630 18.630 19.393 -0.763 RESID 31 (A): H 7.890 7.890 7.534 0.356 RESID 32 (F): N 117.240 117.240 117.237 0.003 RESID 32 (F): HA 4.300 4.300 4.330 -0.030 RESID 32 (F): C 176.210 176.210 176.821 -0.611 RESID 32 (F): CA 59.340 59.340 60.774 -1.434 RESID 32 (F): CB 39.750 39.750 38.640 1.110 RESID 32 (F): H 7.930 7.930 7.587 0.343 RESID 33 (Y): N 119.050 119.050 115.704 3.346 RESID 33 (Y): HA 4.330 4.330 4.612 -0.282 RESID 33 (Y): C 175.680 175.680 175.574 0.106 RESID 33 (Y): CA 58.920 58.920 58.081 0.838 RESID 33 (Y): CB 38.540 38.540 37.128 1.412 RESID 33 (Y): H 7.950 7.950 8.096 -0.146 RESID 34 (N): N 118.390 118.390 118.696 -0.306 RESID 34 (N): HA 4.630 4.630 4.881 -0.251 RESID 34 (N): C 174.810 174.810 173.838 0.972 RESID 34 (N): CA 53.150 53.150 53.866 -0.716 RESID 34 (N): CB 38.980 38.980 39.889 -0.909 RESID 34 (N): H 7.960 7.960 7.971 -0.011 RESID 35 (F): N 120.670 120.670 121.295 -0.625 RESID 35 (F): HA 4.450 4.450 4.530 -0.080 RESID 35 (F): C 175.310 175.310 173.747 1.563 RESID 35 (F): CA 58.320 58.320 58.057 0.263 RESID 35 (F): CB 39.420 39.420 39.643 -0.223 RESID 35 (F): H 7.830 7.830 8.102 -0.272 RESID 36 (D): N 122.400 122.400 121.459 0.941 RESID 36 (D): HA 4.590 4.590 4.362 0.228 RESID 36 (D): C 176.150 176.150 177.012 -0.862 RESID 36 (D): CA 54.070 54.070 54.775 -0.705 RESID 36 (D): CB 41.320 41.320 39.422 1.898 RESID 36 (D): H 8.180 8.180 8.654 -0.474 RESID 37 (G): N 108.560 108.560 107.551 1.009 RESID 37 (G): C 173.660 173.660 174.001 -0.341 RESID 37 (G): CA 45.610 45.610 46.590 -0.980 RESID 37 (G): H 7.680 7.680 8.761 -1.081 RESID 38 (D): N 120.010 120.010 114.873 5.137 RESID 38 (D): HA 4.600 4.600 4.648 -0.048 RESID 38 (D): CA 54.260 54.260 53.361 0.899 RESID 38 (D): CB 41.450 41.450 39.995 1.455 RESID 38 (D): H 8.220 8.220 8.019 0.201 RESID 39 (Y): N 121.030 121.030 120.347 0.683 RESID 39 (Y): HA 4.390 4.390 4.441 -0.052 RESID 39 (Y): C 175.290 175.290 173.112 2.178 RESID 39 (Y): CA 58.200 58.200 57.955 0.245 RESID 39 (Y): CB 39.170 39.170 40.304 -1.134 RESID 39 (Y): H 8.090 8.090 7.622 0.468 RESID 40 (D): N 122.020 122.020 120.745 1.275 RESID 40 (D): HA 4.600 4.600 4.504 0.096 RESID 40 (D): C 175.970 175.970 174.545 1.425 RESID 40 (D): CA 54.220 54.220 52.204 2.016 RESID 40 (D): CB 41.520 41.520 42.384 -0.864 RESID 40 (D): H 8.200 8.200 7.848 0.352 RESID 41 (G): N 108.330 108.330 105.598 2.732 RESID 41 (G): C 173.000 173.000 172.427 0.573 RESID 41 (G): CA 45.420 45.420 45.308 0.112 RESID 41 (G): H 7.830 7.830 7.724 0.106 RESID 42 (F): N 118.600 118.600 120.040 -1.440 RESID 42 (F): HA 5.260 5.260 4.924 0.336 RESID 42 (F): C 175.660 175.660 173.994 1.666 RESID 42 (F): CA 57.160 57.160 57.770 -0.610 RESID 42 (F): CB 41.170 41.170 42.406 -1.236 RESID 42 (F): H 8.150 8.150 7.658 0.492 RESID 43 (V): N 119.180 119.180 125.097 -5.917 RESID 43 (V): HA 4.670 4.670 4.561 0.109 RESID 43 (V): C 175.110 175.110 174.232 0.878 RESID 43 (V): CA 60.620 60.620 60.648 -0.028 RESID 43 (V): CB 32.880 32.880 34.940 -2.060 RESID 43 (V): H 9.070 9.070 8.632 0.438 RESID 44 (S): N 121.380 121.380 122.941 -1.561 RESID 44 (S): HA 4.570 4.570 4.836 -0.266 RESID 44 (S): C 175.660 175.660 175.613 0.047 RESID 44 (S): CA 57.720 57.720 57.625 0.095 RESID 44 (S): CB 63.690 63.690 64.582 -0.892 RESID 44 (S): H 9.140 9.140 8.678 0.462 RESID 45 (V): N 122.720 122.720 125.029 -2.309 RESID 45 (V): HA 3.500 3.500 3.181 0.319 RESID 45 (V): C 177.240 177.240 177.145 0.095 RESID 45 (V): CA 66.270 66.270 66.944 -0.674 RESID 45 (V): CB 31.450 31.450 31.018 0.432 RESID 45 (V): H 8.140 8.140 8.511 -0.371 RESID 46 (E): N 118.990 118.990 117.173 1.817 RESID 46 (E): HA 3.980 3.980 3.770 0.210 RESID 46 (E): C 179.460 179.460 179.085 0.375 RESID 46 (E): CA 59.560 59.560 59.251 0.309 RESID 46 (E): CB 29.160 29.160 28.883 0.277 RESID 46 (E): H 8.230 8.230 7.659 0.571 RESID 47 (E): N 120.120 120.120 118.677 1.443 RESID 47 (E): HA 4.080 4.080 4.198 -0.118 RESID 47 (E): C 179.170 179.170 178.766 0.404 RESID 47 (E): CA 58.890 58.890 57.907 0.983 RESID 47 (E): CB 29.820 29.820 29.876 -0.056 RESID 47 (E): H 7.880 7.880 7.589 0.291 RESID 48 (F): N 120.830 120.830 121.032 -0.202 RESID 48 (F): HA 4.190 4.190 4.157 0.033 RESID 48 (F): C 176.920 176.920 177.525 -0.605 RESID 48 (F): CA 60.870 60.870 60.102 0.768 RESID 48 (F): CB 39.260 39.260 38.970 0.290 RESID 48 (F): H 8.600 8.600 8.233 0.367 RESID 49 (R): N 118.470 118.470 119.027 -0.557 RESID 49 (R): HA 3.860 3.860 4.037 -0.177 RESID 49 (R): C 178.090 178.090 178.630 -0.540 RESID 49 (R): CA 60.070 60.070 60.180 -0.110 RESID 49 (R): CB 30.140 30.140 29.764 0.376 RESID 49 (R): H 8.650 8.650 8.859 -0.209 RESID 50 (G): N 105.080 105.080 105.393 -0.313 RESID 50 (G): C 175.090 175.090 175.786 -0.696 RESID 50 (G): CA 46.680 46.680 46.816 -0.135 RESID 50 (G): H 7.620 7.620 8.030 -0.410 RESID 51 (I): N 121.440 121.440 121.747 -0.307 RESID 51 (I): HA 3.830 3.830 3.950 -0.120 RESID 51 (I): C 178.300 178.300 177.382 0.918 RESID 51 (I): CA 63.840 63.840 64.128 -0.288 RESID 51 (I): CB 38.310 38.310 38.399 -0.089 RESID 51 (I): H 7.470 7.470 7.372 0.098 RESID 52 (I): N 118.930 118.930 119.698 -0.768 RESID 52 (I): HA 3.740 3.740 3.794 -0.054 RESID 52 (I): CA 63.760 63.760 63.059 0.701 RESID 52 (I): CB 38.030 38.030 36.411 1.619 RESID 52 (I): H 7.790 7.790 8.454 -0.664 RESID 53 (R): N 120.140 120.140 118.312 1.828 RESID 53 (R): HA 4.090 4.090 4.051 0.039 RESID 53 (R): C 177.380 177.380 177.418 -0.038 RESID 53 (R): CA 60.110 60.110 59.142 0.968 RESID 53 (R): CB 29.580 29.580 30.244 -0.664 RESID 53 (R): H 7.930 7.930 8.277 -0.347 RESID 54 (D): N 117.500 117.500 116.286 1.214 RESID 54 (D): HA 4.600 4.600 4.775 -0.175 RESID 54 (D): C 176.930 176.930 176.498 0.432 RESID 54 (D): CA 55.540 55.540 53.916 1.624 RESID 54 (D): CB 41.100 41.100 41.529 -0.429 RESID 54 (D): H 7.870 7.870 7.953 -0.083 RESID 55 (G): N 106.370 106.370 107.827 -1.457 RESID 55 (G): C 173.460 173.460 173.850 -0.390 RESID 55 (G): CA 46.000 46.000 45.538 0.463 RESID 55 (G): H 7.880 7.880 7.688 0.192 RESID 56 (L): N 122.630 122.630 121.832 0.798 RESID 56 (L): HA 4.770 4.770 4.814 -0.044 RESID 56 (L): CA 52.490 52.490 51.257 1.234 RESID 56 (L): CB 43.120 43.120 43.017 0.103 RESID 56 (L): H 8.220 8.220 7.801 0.419 RESID 57 (P): HA 4.580 4.580 4.427 0.153 RESID 57 (P): C 176.150 176.150 175.449 0.701 RESID 57 (P): CA 62.420 62.420 63.092 -0.672 RESID 57 (P): CB 30.740 30.740 31.024 -0.284 RESID 58 (M): N 121.810 121.810 123.546 -1.736 RESID 58 (M): HA 4.630 4.630 4.599 0.031 RESID 58 (M): C 176.150 176.150 174.808 1.342 RESID 58 (M): CA 55.560 55.560 54.501 1.059 RESID 58 (M): CB 36.820 36.820 36.368 0.452 RESID 58 (M): H 7.690 7.690 7.790 -0.100 RESID 59 (T): N 114.180 114.180 115.313 -1.133 RESID 59 (T): HA 4.450 4.450 4.584 -0.134 RESID 59 (T): C 175.170 175.170 175.514 -0.344 RESID 59 (T): CA 60.780 60.780 60.523 0.257 RESID 59 (T): CB 71.060 71.060 70.489 0.571 RESID 59 (T): H 8.940 8.940 8.245 0.695 RESID 60 (E): N 120.620 120.620 126.427 -5.807 RESID 60 (E): HA 4.010 4.010 3.811 0.199 RESID 60 (E): C 179.010 179.010 178.220 0.790 RESID 60 (E): CA 59.820 59.820 59.582 0.238 RESID 60 (E): CB 29.050 29.050 28.587 0.463 RESID 60 (E): H 8.850 8.850 9.016 -0.166 RESID 61 (A): N 121.080 121.080 121.978 -0.898 RESID 61 (A): HA 4.140 4.140 4.073 0.067 RESID 61 (A): C 180.350 180.350 179.008 1.342 RESID 61 (A): CA 55.090 55.090 54.315 0.775 RESID 61 (A): CB 18.210 18.210 18.137 0.073 RESID 61 (A): H 8.370 8.370 8.448 -0.078 RESID 62 (E): N 118.890 118.890 118.857 0.033 RESID 62 (E): HA 4.000 4.000 3.898 0.102 RESID 62 (E): C 179.690 179.690 177.528 2.162 RESID 62 (E): CA 58.990 58.990 57.396 1.594 RESID 62 (E): CB 30.310 30.310 29.913 0.397 RESID 62 (E): H 7.680 7.680 7.892 -0.212 RESID 63 (I): N 122.340 122.340 118.190 4.150 RESID 63 (I): HA 3.570 3.570 3.474 0.096 RESID 63 (I): C 177.260 177.260 177.882 -0.622 RESID 63 (I): CA 65.890 65.890 64.045 1.845 RESID 63 (I): CB 37.980 37.980 37.830 0.150 RESID 63 (I): H 8.420 8.420 8.027 0.393 RESID 64 (T): N 116.970 116.970 117.020 -0.050 RESID 64 (T): HA 3.940 3.940 4.170 -0.230 RESID 64 (T): C 176.520 176.520 176.660 -0.140 RESID 64 (T): CA 67.060 67.060 67.950 -0.890 RESID 64 (T): CB 68.750 68.750 68.423 0.327 RESID 64 (T): H 8.310 8.310 8.572 -0.262 RESID 65 (E): N 120.760 120.760 120.916 -0.156 RESID 65 (E): HA 4.030 4.030 4.220 -0.190 RESID 65 (E): C 175.830 175.830 178.241 -2.411 RESID 65 (E): CA 59.500 59.500 59.169 0.331 RESID 65 (E): CB 29.770 29.770 29.439 0.331 RESID 65 (E): H 7.970 7.970 7.693 0.277 RESID 66 (F): N 120.940 120.940 116.757 4.183 RESID 66 (F): HA 4.240 4.240 4.518 -0.278 RESID 66 (F): C 177.330 177.330 176.974 0.356 RESID 66 (F): CA 61.200 61.200 59.270 1.931 RESID 66 (F): CB 38.530 38.530 39.129 -0.599 RESID 66 (F): H 8.100 8.100 8.032 0.068 RESID 67 (F): N 118.110 118.110 119.484 -1.374 RESID 67 (F): HA 3.950 3.950 4.368 -0.418 RESID 67 (F): C 178.090 178.090 177.743 0.347 RESID 67 (F): CA 61.200 61.200 60.327 0.873 RESID 67 (F): CB 38.250 38.250 38.820 -0.570 RESID 67 (F): H 8.380 8.380 8.530 -0.150 RESID 68 (E): N 119.650 119.650 117.730 1.920 RESID 68 (E): HA 4.010 4.010 4.330 -0.320 RESID 68 (E): C 177.910 177.910 177.006 0.904 RESID 68 (E): CA 59.240 59.240 58.310 0.930 RESID 68 (E): CB 29.370 29.370 29.867 -0.497 RESID 68 (E): H 8.230 8.230 8.014 0.216 RESID 69 (A): N 119.090 119.090 120.872 -1.782 RESID 69 (A): HA 4.180 4.180 4.247 -0.067 RESID 69 (A): C 179.030 179.030 178.242 0.788 RESID 69 (A): CA 53.600 53.600 53.839 -0.239 RESID 69 (A): CB 18.780 18.780 18.563 0.217 RESID 69 (A): H 7.340 7.340 7.883 -0.543 RESID 70 (A): N 118.670 118.670 119.200 -0.530 RESID 70 (A): HA 4.020 4.020 4.353 -0.333 RESID 70 (A): C 176.820 176.820 177.269 -0.449 RESID 70 (A): CA 53.090 53.090 52.524 0.566 RESID 70 (A): CB 19.610 19.610 20.116 -0.506 RESID 70 (A): H 8.050 8.050 7.527 0.523 RESID 71 (D): N 116.780 116.780 117.795 -1.015 RESID 71 (D): HA 5.220 5.220 5.132 0.088 RESID 71 (D): CA 52.150 52.150 50.586 1.564 RESID 71 (D): CB 40.910 40.910 42.942 -2.032 RESID 71 (D): H 8.010 8.010 7.487 0.523 RESID 72 (P): HA 4.470 4.470 4.448 0.022 RESID 72 (P): C 177.970 177.970 176.542 1.428 RESID 72 (P): CA 64.910 64.910 64.409 0.501 RESID 72 (P): CB 31.880 31.880 32.452 -0.572 RESID 73 (N): N 114.930 114.930 114.109 0.821 RESID 73 (N): HA 4.880 4.880 4.690 0.190 RESID 73 (N): C 174.880 174.880 174.916 -0.036 RESID 73 (N): CA 52.840 52.840 53.520 -0.680 RESID 73 (N): CB 38.380 38.380 38.827 -0.447 RESID 73 (N): H 9.030 9.030 8.301 0.729 RESID 74 (N): N 118.340 118.340 114.209 4.131 RESID 74 (N): HA 4.360 4.360 4.509 -0.149 RESID 74 (N): CA 54.590 54.590 54.036 0.554 RESID 74 (N): CB 37.160 37.160 36.717 0.443 RESID 74 (N): H 8.320 8.320 8.077 0.243 RESID 75 (T): N 113.450 113.450 115.717 -2.267 RESID 75 (T): HA 4.210 4.210 4.353 -0.143 RESID 75 (T): CA 63.410 63.410 61.344 2.066 RESID 75 (T): CB 70.540 70.540 67.658 2.882 RESID 75 (T): H 9.870 9.870 8.694 1.176 RESID 76 (G): N 111.810 111.810 109.862 1.948 RESID 76 (G): C 173.670 173.670 173.587 0.083 RESID 76 (G): CA 45.120 45.120 46.084 -0.965 RESID 76 (G): H 10.250 10.250 7.621 2.629 RESID 77 (F): N 120.560 120.560 117.696 2.864 RESID 77 (F): HA 5.150 5.150 5.187 -0.037 RESID 77 (F): CA 57.180 57.180 56.878 0.302 RESID 77 (F): CB 43.500 43.500 42.727 0.773 RESID 77 (F): H 8.110 8.110 7.341 0.769 RESID 78 (I): N 116.410 116.410 119.819 -3.409 RESID 78 (I): HA 4.390 4.390 4.401 -0.011 RESID 78 (I): C 174.770 174.770 174.256 0.514 RESID 78 (I): CA 59.190 59.190 59.854 -0.664 RESID 78 (I): CB 41.180 41.180 42.295 -1.115 RESID 78 (I): H 8.930 8.930 8.171 0.759 RESID 79 (D): N 125.220 125.220 125.351 -0.131 RESID 79 (D): HA 4.500 4.500 4.300 0.200 RESID 79 (D): C 176.490 176.490 176.285 0.205 RESID 79 (D): CA 53.310 53.310 52.570 0.740 RESID 79 (D): CB 41.370 41.370 40.382 0.988 RESID 79 (D): H 8.610 8.610 8.692 -0.082 RESID 80 (Y): N 125.760 125.760 126.126 -0.366 RESID 80 (Y): HA 3.990 3.990 3.831 0.159 RESID 80 (Y): C 177.140 177.140 176.461 0.679 RESID 80 (Y): CA 61.580 61.580 62.526 -0.946 RESID 80 (Y): CB 38.890 38.890 38.548 0.342 RESID 80 (Y): H 8.460 8.460 7.527 0.933 RESID 81 (K): N 118.320 118.320 118.529 -0.209 RESID 81 (K): HA 3.900 3.900 3.949 -0.049 RESID 81 (K): C 179.090 179.090 178.477 0.613 RESID 81 (K): CA 59.580 59.580 59.667 -0.087 RESID 81 (K): CB 31.760 31.760 31.689 0.071 RESID 81 (K): H 8.410 8.410 8.271 0.139 RESID 82 (A): N 122.050 122.050 121.493 0.557 RESID 82 (A): HA 4.130 4.130 4.138 -0.008 RESID 82 (A): C 179.740 179.740 178.960 0.780 RESID 82 (A): CA 54.520 54.520 54.613 -0.093 RESID 82 (A): CB 18.540 18.540 18.463 0.077 RESID 82 (A): H 7.770 7.770 7.988 -0.218 RESID 83 (F): N 117.810 117.810 117.063 0.747 RESID 83 (F): HA 4.290 4.290 4.372 -0.082 RESID 83 (F): C 176.460 176.460 177.527 -1.067 RESID 83 (F): CA 60.030 60.030 60.196 -0.166 RESID 83 (F): CB 39.520 39.520 39.953 -0.433 RESID 83 (F): H 7.780 7.780 7.828 -0.048 RESID 84 (A): N 121.530 121.530 122.595 -1.065 RESID 84 (A): HA 3.660 3.660 4.126 -0.466 RESID 84 (A): C 179.010 179.010 178.527 0.483 RESID 84 (A): CA 55.030 55.030 53.834 1.196 RESID 84 (A): CB 18.130 18.130 18.066 0.064 RESID 84 (A): H 8.290 8.290 8.389 -0.099 RESID 85 (A): N 117.720 117.720 120.598 -2.878 RESID 85 (A): HA 4.080 4.080 4.339 -0.259 RESID 85 (A): C 179.570 179.570 178.344 1.226 RESID 85 (A): CA 54.370 54.370 54.214 0.156 RESID 85 (A): CB 18.290 18.290 18.394 -0.104 RESID 85 (A): H 7.700 7.700 8.263 -0.563 RESID 86 (M): N 116.570 116.570 115.672 0.898 RESID 86 (M): HA 4.160 4.160 4.261 -0.101 RESID 86 (M): C 177.360 177.360 178.132 -0.772 RESID 86 (M): CA 57.380 57.380 57.993 -0.613 RESID 86 (M): CB 32.720 32.720 32.773 -0.053 RESID 86 (M): H 7.560 7.560 7.369 0.191 RESID 87 (L): N 119.090 119.090 117.333 1.757 RESID 87 (L): HA 3.970 3.970 4.133 -0.163 RESID 87 (L): C 177.420 177.420 177.203 0.217 RESID 87 (L): CA 56.290 56.290 55.537 0.753 RESID 87 (L): CB 42.280 42.280 40.673 1.607 RESID 87 (L): H 7.570 7.570 7.457 0.113 RESID 88 (Y): N 117.060 117.060 113.498 3.562 RESID 88 (Y): HA 4.590 4.590 4.736 -0.146 RESID 88 (Y): C 175.870 175.870 175.635 0.235 RESID 88 (Y): CA 57.840 57.840 55.812 2.028 RESID 88 (Y): CB 38.640 38.640 38.049 0.591 RESID 88 (Y): H 7.740 7.740 7.183 0.557 RESID 89 (S): N 115.980 115.980 115.883 0.097 RESID 89 (S): HA 4.440 4.440 4.703 -0.263 RESID 89 (S): C 174.460 174.460 174.648 -0.188 RESID 89 (S): CA 58.350 58.350 58.355 -0.005 RESID 89 (S): CB 63.990 63.990 63.814 0.176 RESID 89 (S): H 7.880 7.880 8.029 -0.149 RESID 90 (V): N 120.910 120.910 114.707 6.203 RESID 90 (V): HA 4.140 4.140 4.455 -0.315 RESID 90 (V): C 175.720 175.720 175.139 0.581 RESID 90 (V): CA 62.270 62.270 61.734 0.536 RESID 90 (V): CB 32.840 32.840 31.153 1.687 RESID 90 (V): H 8.020 8.020 7.779 0.241 RESID 91 (D): N 123.620 123.620 121.060 2.560 RESID 91 (D): HA 4.630 4.630 4.860 -0.230 RESID 91 (D): C 176.000 176.000 175.550 0.450 RESID 91 (D): CA 54.510 54.510 54.638 -0.128 RESID 91 (D): CB 41.440 41.440 41.174 0.266 RESID 91 (D): H 8.310 8.310 8.264 0.046 RESID 92 (E): N 122.170 122.170 118.276 3.894 RESID 92 (E): HA 4.360 4.360 4.480 -0.120 RESID 92 (E): C 175.660 175.660 176.387 -0.727 RESID 92 (E): CA 56.490 56.490 56.778 -0.288 RESID 92 (E): CB 32.850 32.850 31.791 1.059 RESID 92 (E): H 8.320 8.320 8.718 -0.398 N HA C CA CB H RESID 11 (S): 2.069 -0.234 0.830 0.331 0.097 0.008 RESID 12 (S): 2.299 0.269 -0.128 -1.082 0.403 -0.002 RESID 13 (G): 2.854 ----- -1.008 0.523 ----- 0.011 RESID 14 (L): -0.799 0.009 0.274 -1.406 0.423 -0.236 RESID 15 (V): 9.031 -0.138 ----- 0.533 1.927 0.387 RESID 16 (P): ----- 0.016 -0.683 -1.819 -0.044 ----- RESID 17 (R): 5.013 -0.008 1.605 0.316 1.185 0.428 RESID 18 (G): 0.658 ----- 0.573 0.126 ----- 0.377 RESID 19 (S): 1.262 -0.082 -0.115 0.661 -0.172 0.177 RESID 20 (H): -5.592 -0.187 -0.044 0.220 -0.475 -0.261 RESID 21 (M): 3.337 -0.439 0.058 -0.366 -0.764 0.732 RESID 22 (S): 0.811 -0.136 -0.673 -0.484 0.187 0.076 RESID 23 (D): -0.972 0.016 -0.755 -0.961 0.682 0.068 RESID 24 (E): 1.072 0.041 0.140 -0.145 0.485 0.465 RESID 25 (K): 0.721 -0.044 -0.640 -0.177 -0.395 0.452 RESID 26 (T): -1.484 -0.027 -1.790 -1.413 0.828 0.116 RESID 27 (Q): -0.086 0.086 -0.311 -1.011 0.635 0.336 RESID 28 (L): 2.595 -0.258 0.258 1.718 0.101 -0.286 RESID 29 (I): -0.087 -0.229 -0.234 -0.423 1.314 0.252 RESID 30 (E): 2.617 -0.214 1.145 0.468 0.473 0.250 RESID 31 (A): 1.037 -0.243 -0.781 -0.574 -0.763 0.356 RESID 32 (F): 0.003 -0.030 -0.611 -1.434 1.110 0.343 RESID 33 (Y): 3.346 -0.282 0.106 0.838 1.412 -0.146 RESID 34 (N): -0.306 -0.251 0.972 -0.716 -0.909 -0.011 RESID 35 (F): -0.625 -0.080 1.563 0.263 -0.223 -0.272 RESID 36 (D): 0.941 0.228 -0.862 -0.705 1.898 -0.474 RESID 37 (G): 1.009 ----- -0.341 -0.980 ----- -1.081 RESID 38 (D): 5.137 -0.048 ----- 0.899 1.455 0.201 RESID 39 (Y): 0.683 -0.052 2.178 0.245 -1.134 0.468 RESID 40 (D): 1.275 0.096 1.425 2.016 -0.864 0.352 RESID 41 (G): 2.732 ----- 0.573 0.112 ----- 0.106 RESID 42 (F): -1.440 0.336 1.666 -0.610 -1.236 0.492 RESID 43 (V): -5.917 0.109 0.878 -0.028 -2.060 0.438 RESID 44 (S): -1.561 -0.266 0.047 0.095 -0.892 0.462 RESID 45 (V): -2.309 0.319 0.095 -0.674 0.432 -0.371 RESID 46 (E): 1.817 0.210 0.375 0.309 0.277 0.571 RESID 47 (E): 1.443 -0.118 0.404 0.983 -0.056 0.291 RESID 48 (F): -0.202 0.033 -0.605 0.768 0.290 0.367 RESID 49 (R): -0.557 -0.177 -0.540 -0.110 0.376 -0.209 RESID 50 (G): -0.313 ----- -0.696 -0.135 ----- -0.410 RESID 51 (I): -0.307 -0.120 0.918 -0.288 -0.089 0.098 RESID 52 (I): -0.768 -0.054 ----- 0.701 1.619 -0.664 RESID 53 (R): 1.828 0.039 -0.038 0.968 -0.664 -0.347 RESID 54 (D): 1.214 -0.175 0.432 1.624 -0.429 -0.083 RESID 55 (G): -1.457 ----- -0.390 0.463 ----- 0.192 RESID 56 (L): 0.798 -0.044 ----- 1.234 0.103 0.419 RESID 57 (P): ----- 0.153 0.701 -0.672 -0.284 ----- RESID 58 (M): -1.736 0.031 1.342 1.059 0.452 -0.100 RESID 59 (T): -1.133 -0.134 -0.344 0.257 0.571 0.695 RESID 60 (E): -5.807 0.199 0.790 0.238 0.463 -0.166 RESID 61 (A): -0.898 0.067 1.342 0.775 0.073 -0.078 RESID 62 (E): 0.033 0.102 2.162 1.594 0.397 -0.212 RESID 63 (I): 4.150 0.096 -0.622 1.845 0.150 0.393 RESID 64 (T): -0.050 -0.230 -0.140 -0.890 0.327 -0.262 RESID 65 (E): -0.156 -0.190 -2.411 0.331 0.331 0.277 RESID 66 (F): 4.183 -0.278 0.356 1.931 -0.599 0.068 RESID 67 (F): -1.374 -0.418 0.347 0.873 -0.570 -0.150 RESID 68 (E): 1.920 -0.320 0.904 0.930 -0.497 0.216 RESID 69 (A): -1.782 -0.067 0.788 -0.239 0.217 -0.543 RESID 70 (A): -0.530 -0.333 -0.449 0.566 -0.506 0.523 RESID 71 (D): -1.015 0.088 ----- 1.564 -2.032 0.523 RESID 72 (P): ----- 0.022 1.428 0.501 -0.572 ----- RESID 73 (N): 0.821 0.190 -0.036 -0.680 -0.447 0.729 RESID 74 (N): 4.131 -0.149 ----- 0.554 0.443 0.243 RESID 75 (T): -2.267 -0.143 ----- 2.066 2.882 1.176 RESID 76 (G): 1.948 ----- 0.083 -0.965 ----- 2.629 RESID 77 (F): 2.864 -0.037 ----- 0.302 0.773 0.769 RESID 78 (I): -3.409 -0.011 0.514 -0.664 -1.115 0.759 RESID 79 (D): -0.131 0.200 0.205 0.740 0.988 -0.082 RESID 80 (Y): -0.366 0.159 0.679 -0.946 0.342 0.933 RESID 81 (K): -0.209 -0.049 0.613 -0.087 0.071 0.139 RESID 82 (A): 0.557 -0.008 0.780 -0.093 0.077 -0.218 RESID 83 (F): 0.747 -0.082 -1.067 -0.166 -0.433 -0.048 RESID 84 (A): -1.065 -0.466 0.483 1.196 0.064 -0.099 RESID 85 (A): -2.878 -0.259 1.226 0.156 -0.104 -0.563 RESID 86 (M): 0.898 -0.101 -0.772 -0.613 -0.053 0.191 RESID 87 (L): 1.757 -0.163 0.217 0.753 1.607 0.113 RESID 88 (Y): 3.562 -0.146 0.235 2.028 0.591 0.557 RESID 89 (S): 0.097 -0.263 -0.188 -0.005 0.176 -0.149 RESID 90 (V): 6.203 -0.315 0.581 0.536 1.687 0.241 RESID 91 (D): 2.560 -0.230 0.450 -0.128 0.266 0.046 RESID 92 (E): 3.894 -0.120 -0.727 -0.288 1.059 -0.398 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 79 Average Difference: -0.612 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 89 Average Difference: 0.040 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 75 Average Difference: -0.217 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 82 Average Difference: -0.186 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 75 Average Difference: -0.178 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 79 Average Difference: -0.159 +/- 0.482 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.276 1.764 RESID 11 (S): N 116.840 116.840 115.082 1.758 RESID 11 (S): HA 4.430 4.430 4.178 0.252 RESID 11 (S): C 174.630 174.630 175.665 -1.035 RESID 11 (S): CA 58.350 58.350 58.504 -0.154 RESID 11 (S): CB 64.120 64.120 63.889 0.231 RESID 11 (S): H 8.360 8.360 7.532 0.828 RESID 12 (S): N 118.030 118.030 118.494 -0.464 RESID 12 (S): HA 4.440 4.440 4.392 0.048 RESID 12 (S): C 174.880 174.880 175.381 -0.501 RESID 12 (S): CA 58.680 58.680 59.459 -0.779 RESID 12 (S): CB 63.890 63.890 63.511 0.379 RESID 12 (S): H 8.490 8.490 8.761 -0.271 RESID 13 (G): N 110.450 110.450 109.994 0.456 RESID 13 (G): C 173.790 173.790 173.605 0.185 RESID 13 (G): CA 45.460 45.460 44.437 1.023 RESID 13 (G): H 8.390 8.390 8.326 0.064 RESID 14 (L): N 121.310 121.310 118.832 2.478 RESID 14 (L): HA 4.340 4.340 4.121 0.219 RESID 14 (L): C 176.930 176.930 177.228 -0.298 RESID 14 (L): CA 55.200 55.200 55.097 0.103 RESID 14 (L): CB 42.600 42.600 42.072 0.527 RESID 14 (L): H 8.020 8.020 8.133 -0.113 RESID 15 (V): N 121.550 121.550 118.074 3.476 RESID 15 (V): HA 4.370 4.370 4.171 0.199 RESID 15 (V): CA 59.720 59.720 61.214 -1.494 RESID 15 (V): CB 32.770 32.770 30.593 2.177 RESID 15 (V): H 8.030 8.030 8.142 -0.112 RESID 16 (P): HA 4.370 4.370 4.322 0.048 RESID 16 (P): C 176.720 176.720 176.009 0.711 RESID 16 (P): CA 62.650 62.650 63.339 -0.689 RESID 16 (P): CB 32.240 32.240 32.268 -0.028 RESID 17 (R): N 121.890 121.890 120.597 1.293 RESID 17 (R): HA 4.280 4.280 4.189 0.091 RESID 17 (R): C 176.940 176.940 177.465 -0.525 RESID 17 (R): CA 56.360 56.360 56.852 -0.492 RESID 17 (R): CB 31.050 31.050 30.108 0.942 RESID 17 (R): H 8.450 8.450 8.379 0.071 RESID 18 (G): N 110.160 110.160 111.554 -1.394 RESID 18 (G): C 174.110 174.110 174.240 -0.130 RESID 18 (G): CA 45.390 45.390 44.960 0.430 RESID 18 (G): H 8.480 8.480 8.634 -0.154 RESID 19 (S): N 115.500 115.500 116.594 -1.094 RESID 19 (S): HA 4.400 4.400 4.620 -0.220 RESID 19 (S): C 174.380 174.380 174.012 0.368 RESID 19 (S): CA 58.610 58.610 57.544 1.066 RESID 19 (S): CB 63.830 63.830 63.458 0.372 RESID 19 (S): H 8.210 8.210 7.632 0.578 RESID 20 (H): N 120.770 120.770 121.983 -1.213 RESID 20 (H): HA 4.610 4.610 4.485 0.125 RESID 20 (H): C 174.870 174.870 175.132 -0.262 RESID 20 (H): CA 56.130 56.130 55.942 0.188 RESID 20 (H): CB 29.710 29.710 30.028 -0.318 RESID 20 (H): H 8.590 8.590 8.360 0.230 RESID 21 (M): N 121.440 121.440 121.366 0.074 RESID 21 (M): HA 4.470 4.470 4.334 0.136 RESID 21 (M): C 176.030 176.030 176.938 -0.908 RESID 21 (M): CA 55.490 55.490 56.367 -0.877 RESID 21 (M): CB 33.170 33.170 33.753 -0.583 RESID 21 (M): H 8.310 8.310 8.444 -0.134 RESID 22 (S): N 116.860 116.860 113.565 3.295 RESID 22 (S): HA 4.430 4.430 4.526 -0.096 RESID 22 (S): C 174.630 174.630 174.684 -0.054 RESID 22 (S): CA 58.410 58.410 59.248 -0.838 RESID 22 (S): CB 64.030 64.030 63.440 0.590 RESID 22 (S): H 8.340 8.340 8.586 -0.246 RESID 23 (D): N 122.660 122.660 121.153 1.507 RESID 23 (D): HA 4.550 4.550 4.650 -0.100 RESID 23 (D): C 176.860 176.860 177.170 -0.310 RESID 23 (D): CA 55.330 55.330 55.031 0.299 RESID 23 (D): CB 41.000 41.000 40.679 0.321 RESID 23 (D): H 8.540 8.540 8.172 0.368 RESID 24 (E): N 120.400 120.400 119.522 0.878 RESID 24 (E): HA 4.140 4.140 4.083 0.057 RESID 24 (E): C 177.540 177.540 177.215 0.325 RESID 24 (E): CA 58.360 58.360 58.672 -0.312 RESID 24 (E): CB 29.750 29.750 29.469 0.281 RESID 24 (E): H 8.610 8.610 8.025 0.585 RESID 25 (K): N 120.390 120.390 117.451 2.939 RESID 25 (K): HA 4.190 4.190 4.261 -0.071 RESID 25 (K): C 177.490 177.490 178.369 -0.879 RESID 25 (K): CA 58.110 58.110 57.508 0.602 RESID 25 (K): CB 32.490 32.490 32.638 -0.147 RESID 25 (K): H 8.210 8.210 7.946 0.264 RESID 26 (T): N 114.880 114.880 115.654 -0.774 RESID 26 (T): HA 4.040 4.040 4.043 -0.003 RESID 26 (T): C 175.430 175.430 176.887 -1.457 RESID 26 (T): CA 64.620 64.620 65.791 -1.171 RESID 26 (T): CB 69.110 69.110 68.559 0.551 RESID 26 (T): H 8.080 8.080 7.395 0.685 RESID 27 (Q): N 120.940 120.940 121.130 -0.190 RESID 27 (Q): HA 4.190 4.190 4.025 0.165 RESID 27 (Q): C 177.280 177.280 177.158 0.122 RESID 27 (Q): CA 57.550 57.550 58.481 -0.931 RESID 27 (Q): CB 29.090 29.090 28.481 0.609 RESID 27 (Q): H 8.240 8.240 7.767 0.473 RESID 28 (L): N 121.860 121.860 118.424 3.436 RESID 28 (L): HA 4.170 4.170 4.294 -0.124 RESID 28 (L): C 177.750 177.750 177.997 -0.247 RESID 28 (L): CA 57.080 57.080 55.571 1.510 RESID 28 (L): CB 42.270 42.270 42.414 -0.144 RESID 28 (L): H 7.950 7.950 7.491 0.459 RESID 29 (I): N 119.260 119.260 119.026 0.234 RESID 29 (I): HA 3.900 3.900 3.697 0.203 RESID 29 (I): C 177.140 177.140 176.866 0.274 RESID 29 (I): CA 63.300 63.300 63.204 0.096 RESID 29 (I): CB 38.280 38.280 36.765 1.515 RESID 29 (I): H 7.950 7.950 7.852 0.098 RESID 30 (E): N 120.500 120.500 117.600 2.900 RESID 30 (E): HA 4.050 4.050 4.333 -0.283 RESID 30 (E): C 177.560 177.560 176.827 0.733 RESID 30 (E): CA 58.090 58.090 57.673 0.416 RESID 30 (E): CB 29.590 29.590 28.605 0.985 RESID 30 (E): H 8.220 8.220 7.935 0.285 RESID 31 (A): N 121.550 121.550 121.316 0.234 RESID 31 (A): HA 4.150 4.150 4.396 -0.246 RESID 31 (A): C 178.550 178.550 178.870 -0.320 RESID 31 (A): CA 53.800 53.800 53.933 -0.133 RESID 31 (A): CB 18.630 18.630 19.127 -0.497 RESID 31 (A): H 7.890 7.890 7.591 0.299 RESID 32 (F): N 117.240 117.240 118.056 -0.816 RESID 32 (F): HA 4.300 4.300 4.248 0.052 RESID 32 (F): C 176.210 176.210 177.001 -0.791 RESID 32 (F): CA 59.340 59.340 60.946 -1.606 RESID 32 (F): CB 39.750 39.750 38.944 0.805 RESID 32 (F): H 7.930 7.930 7.653 0.277 RESID 33 (Y): N 119.050 119.050 115.934 3.116 RESID 33 (Y): HA 4.330 4.330 4.709 -0.379 RESID 33 (Y): C 175.680 175.680 175.588 0.092 RESID 33 (Y): CA 58.920 58.920 57.301 1.619 RESID 33 (Y): CB 38.540 38.540 37.147 1.393 RESID 33 (Y): H 7.950 7.950 7.670 0.280 RESID 34 (N): N 118.390 118.390 118.667 -0.277 RESID 34 (N): HA 4.630 4.630 4.872 -0.242 RESID 34 (N): C 174.810 174.810 173.727 1.083 RESID 34 (N): CA 53.150 53.150 53.618 -0.468 RESID 34 (N): CB 38.980 38.980 39.905 -0.925 RESID 34 (N): H 7.960 7.960 7.866 0.094 RESID 35 (F): N 120.670 120.670 119.043 1.627 RESID 35 (F): HA 4.450 4.450 4.699 -0.249 RESID 35 (F): C 175.310 175.310 173.412 1.898 RESID 35 (F): CA 58.320 58.320 57.724 0.596 RESID 35 (F): CB 39.420 39.420 40.045 -0.625 RESID 35 (F): H 7.830 7.830 7.904 -0.074 RESID 36 (D): N 122.400 122.400 121.417 0.983 RESID 36 (D): HA 4.590 4.590 4.563 0.027 RESID 36 (D): C 176.150 176.150 175.739 0.411 RESID 36 (D): CA 54.070 54.070 54.173 -0.103 RESID 36 (D): CB 41.320 41.320 40.938 0.382 RESID 36 (D): H 8.180 8.180 8.229 -0.049 RESID 37 (G): N 108.560 108.560 106.627 1.933 RESID 37 (G): C 173.660 173.660 173.201 0.459 RESID 37 (G): CA 45.610 45.610 45.682 -0.072 RESID 37 (G): H 7.680 7.680 7.878 -0.198 RESID 38 (D): N 120.010 120.010 119.805 0.205 RESID 38 (D): HA 4.600 4.600 4.354 0.246 RESID 38 (D): CA 54.260 54.260 54.018 0.242 RESID 38 (D): CB 41.450 41.450 41.301 0.149 RESID 38 (D): H 8.220 8.220 7.674 0.546 RESID 39 (Y): N 121.030 121.030 118.631 2.399 RESID 39 (Y): HA 4.390 4.390 4.108 0.282 RESID 39 (Y): C 175.290 175.290 174.202 1.088 RESID 39 (Y): CA 58.200 58.200 58.136 0.064 RESID 39 (Y): CB 39.170 39.170 38.145 1.025 RESID 39 (Y): H 8.090 8.090 7.915 0.175 RESID 40 (D): N 122.020 122.020 121.113 0.907 RESID 40 (D): HA 4.600 4.600 4.556 0.044 RESID 40 (D): C 175.970 175.970 176.728 -0.758 RESID 40 (D): CA 54.220 54.220 53.422 0.798 RESID 40 (D): CB 41.520 41.520 43.856 -2.336 RESID 40 (D): H 8.200 8.200 8.321 -0.121 RESID 41 (G): N 108.330 108.330 112.375 -4.045 RESID 41 (G): C 173.000 173.000 173.503 -0.503 RESID 41 (G): CA 45.420 45.420 45.148 0.272 RESID 41 (G): H 7.830 7.830 8.288 -0.458 RESID 42 (F): N 118.600 118.600 125.202 -6.602 RESID 42 (F): HA 5.260 5.260 4.391 0.869 RESID 42 (F): C 175.660 175.660 175.142 0.518 RESID 42 (F): CA 57.160 57.160 59.438 -2.277 RESID 42 (F): CB 41.170 41.170 39.569 1.601 RESID 42 (F): H 8.150 8.150 8.051 0.099 RESID 43 (V): N 119.180 119.180 127.760 -8.580 RESID 43 (V): HA 4.670 4.670 4.240 0.430 RESID 43 (V): C 175.110 175.110 173.671 1.439 RESID 43 (V): CA 60.620 60.620 60.324 0.296 RESID 43 (V): CB 32.880 32.880 35.162 -2.282 RESID 43 (V): H 9.070 9.070 7.964 1.106 RESID 44 (S): N 121.380 121.380 123.034 -1.654 RESID 44 (S): HA 4.570 4.570 4.159 0.411 RESID 44 (S): C 175.660 175.660 175.175 0.485 RESID 44 (S): CA 57.720 57.720 57.657 0.062 RESID 44 (S): CB 63.690 63.690 63.450 0.240 RESID 44 (S): H 9.140 9.140 8.380 0.760 RESID 45 (V): N 122.720 122.720 123.736 -1.016 RESID 45 (V): HA 3.500 3.500 3.227 0.273 RESID 45 (V): C 177.240 177.240 177.219 0.021 RESID 45 (V): CA 66.270 66.270 66.933 -0.663 RESID 45 (V): CB 31.450 31.450 30.762 0.688 RESID 45 (V): H 8.140 8.140 8.347 -0.207 RESID 46 (E): N 118.990 118.990 118.552 0.438 RESID 46 (E): HA 3.980 3.980 3.784 0.196 RESID 46 (E): C 179.460 179.460 179.033 0.427 RESID 46 (E): CA 59.560 59.560 59.516 0.044 RESID 46 (E): CB 29.160 29.160 28.889 0.271 RESID 46 (E): H 8.230 8.230 7.206 1.024 RESID 47 (E): N 120.120 120.120 117.913 2.207 RESID 47 (E): HA 4.080 4.080 4.273 -0.193 RESID 47 (E): C 179.170 179.170 178.719 0.451 RESID 47 (E): CA 58.890 58.890 57.462 1.428 RESID 47 (E): CB 29.820 29.820 29.248 0.572 RESID 47 (E): H 7.880 7.880 8.048 -0.168 RESID 48 (F): N 120.830 120.830 121.942 -1.112 RESID 48 (F): HA 4.190 4.190 4.181 0.009 RESID 48 (F): C 176.920 176.920 177.454 -0.534 RESID 48 (F): CA 60.870 60.870 60.272 0.598 RESID 48 (F): CB 39.260 39.260 38.965 0.295 RESID 48 (F): H 8.600 8.600 8.447 0.153 RESID 49 (R): N 118.470 118.470 119.298 -0.828 RESID 49 (R): HA 3.860 3.860 4.076 -0.216 RESID 49 (R): C 178.090 178.090 178.723 -0.633 RESID 49 (R): CA 60.070 60.070 60.441 -0.371 RESID 49 (R): CB 30.140 30.140 29.785 0.355 RESID 49 (R): H 8.650 8.650 8.718 -0.068 RESID 50 (G): N 105.080 105.080 105.881 -0.801 RESID 50 (G): C 175.090 175.090 175.845 -0.755 RESID 50 (G): CA 46.680 46.680 46.862 -0.182 RESID 50 (G): H 7.620 7.620 8.306 -0.686 RESID 51 (I): N 121.440 121.440 121.357 0.083 RESID 51 (I): HA 3.830 3.830 3.901 -0.071 RESID 51 (I): C 178.300 178.300 177.364 0.936 RESID 51 (I): CA 63.840 63.840 64.053 -0.213 RESID 51 (I): CB 38.310 38.310 38.474 -0.164 RESID 51 (I): H 7.470 7.470 7.204 0.266 RESID 52 (I): N 118.930 118.930 119.690 -0.760 RESID 52 (I): HA 3.740 3.740 3.805 -0.065 RESID 52 (I): CA 63.760 63.760 63.269 0.491 RESID 52 (I): CB 38.030 38.030 36.426 1.604 RESID 52 (I): H 7.790 7.790 8.571 -0.781 RESID 53 (R): N 120.140 120.140 119.776 0.364 RESID 53 (R): HA 4.090 4.090 4.004 0.086 RESID 53 (R): C 177.380 177.380 177.029 0.351 RESID 53 (R): CA 60.110 60.110 59.398 0.712 RESID 53 (R): CB 29.580 29.580 30.423 -0.843 RESID 53 (R): H 7.930 7.930 8.159 -0.229 RESID 54 (D): N 117.500 117.500 115.400 2.100 RESID 54 (D): HA 4.600 4.600 4.786 -0.186 RESID 54 (D): C 176.930 176.930 176.107 0.823 RESID 54 (D): CA 55.540 55.540 53.830 1.710 RESID 54 (D): CB 41.100 41.100 40.962 0.138 RESID 54 (D): H 7.870 7.870 8.046 -0.176 RESID 55 (G): N 106.370 106.370 108.307 -1.937 RESID 55 (G): C 173.460 173.460 173.878 -0.418 RESID 55 (G): CA 46.000 46.000 45.459 0.541 RESID 55 (G): H 7.880 7.880 7.813 0.067 RESID 56 (L): N 122.630 122.630 121.612 1.018 RESID 56 (L): HA 4.770 4.770 4.800 -0.030 RESID 56 (L): CA 52.490 52.490 51.227 1.263 RESID 56 (L): CB 43.120 43.120 42.861 0.258 RESID 56 (L): H 8.220 8.220 7.838 0.382 RESID 57 (P): HA 4.580 4.580 4.489 0.091 RESID 57 (P): C 176.150 176.150 175.499 0.651 RESID 57 (P): CA 62.420 62.420 62.585 -0.165 RESID 57 (P): CB 30.740 30.740 30.073 0.667 RESID 58 (M): N 121.810 121.810 121.652 0.158 RESID 58 (M): HA 4.630 4.630 4.464 0.166 RESID 58 (M): C 176.150 176.150 175.348 0.802 RESID 58 (M): CA 55.560 55.560 55.222 0.338 RESID 58 (M): CB 36.820 36.820 34.305 2.515 RESID 58 (M): H 7.690 7.690 7.854 -0.164 RESID 59 (T): N 114.180 114.180 115.644 -1.464 RESID 59 (T): HA 4.450 4.450 4.412 0.038 RESID 59 (T): C 175.170 175.170 175.748 -0.578 RESID 59 (T): CA 60.780 60.780 60.430 0.350 RESID 59 (T): CB 71.060 71.060 69.585 1.475 RESID 59 (T): H 8.940 8.940 8.202 0.738 RESID 60 (E): N 120.620 120.620 126.023 -5.403 RESID 60 (E): HA 4.010 4.010 3.688 0.322 RESID 60 (E): C 179.010 179.010 178.087 0.923 RESID 60 (E): CA 59.820 59.820 59.717 0.103 RESID 60 (E): CB 29.050 29.050 28.662 0.388 RESID 60 (E): H 8.850 8.850 8.915 -0.065 RESID 61 (A): N 121.080 121.080 122.292 -1.212 RESID 61 (A): HA 4.140 4.140 3.948 0.192 RESID 61 (A): C 180.350 180.350 180.008 0.342 RESID 61 (A): CA 55.090 55.090 55.179 -0.089 RESID 61 (A): CB 18.210 18.210 17.759 0.451 RESID 61 (A): H 8.370 8.370 8.395 -0.025 RESID 62 (E): N 118.890 118.890 118.885 0.005 RESID 62 (E): HA 4.000 4.000 3.542 0.458 RESID 62 (E): C 179.690 179.690 178.627 1.063 RESID 62 (E): CA 58.990 58.990 58.253 0.737 RESID 62 (E): CB 30.310 30.310 28.261 2.049 RESID 62 (E): H 7.680 7.680 7.673 0.007 RESID 63 (I): N 122.340 122.340 119.892 2.448 RESID 63 (I): HA 3.570 3.570 3.238 0.332 RESID 63 (I): C 177.260 177.260 178.236 -0.976 RESID 63 (I): CA 65.890 65.890 64.633 1.257 RESID 63 (I): CB 37.980 37.980 36.842 1.138 RESID 63 (I): H 8.420 8.420 7.532 0.888 RESID 64 (T): N 116.970 116.970 116.385 0.585 RESID 64 (T): HA 3.940 3.940 3.989 -0.049 RESID 64 (T): C 176.520 176.520 177.023 -0.503 RESID 64 (T): CA 67.060 67.060 67.353 -0.293 RESID 64 (T): CB 68.750 68.750 68.361 0.389 RESID 64 (T): H 8.310 8.310 8.465 -0.155 RESID 65 (E): N 120.760 120.760 119.931 0.829 RESID 65 (E): HA 4.030 4.030 4.195 -0.165 RESID 65 (E): C 175.830 175.830 178.937 -3.107 RESID 65 (E): CA 59.500 59.500 58.953 0.547 RESID 65 (E): CB 29.770 29.770 29.439 0.331 RESID 65 (E): H 7.970 7.970 8.620 -0.650 RESID 66 (F): N 120.940 120.940 118.696 2.244 RESID 66 (F): HA 4.240 4.240 4.426 -0.186 RESID 66 (F): C 177.330 177.330 177.011 0.319 RESID 66 (F): CA 61.200 61.200 58.167 3.033 RESID 66 (F): CB 38.530 38.530 38.891 -0.361 RESID 66 (F): H 8.100 8.100 7.894 0.206 RESID 67 (F): N 118.110 118.110 119.500 -1.390 RESID 67 (F): HA 3.950 3.950 4.319 -0.369 RESID 67 (F): C 178.090 178.090 177.664 0.426 RESID 67 (F): CA 61.200 61.200 59.365 1.835 RESID 67 (F): CB 38.250 38.250 38.716 -0.466 RESID 67 (F): H 8.380 8.380 8.696 -0.316 RESID 68 (E): N 119.650 119.650 117.556 2.094 RESID 68 (E): HA 4.010 4.010 4.400 -0.390 RESID 68 (E): C 177.910 177.910 176.834 1.076 RESID 68 (E): CA 59.240 59.240 57.734 1.506 RESID 68 (E): CB 29.370 29.370 29.595 -0.225 RESID 68 (E): H 8.230 8.230 8.121 0.109 RESID 69 (A): N 119.090 119.090 120.831 -1.741 RESID 69 (A): HA 4.180 4.180 4.433 -0.253 RESID 69 (A): C 179.030 179.030 178.219 0.811 RESID 69 (A): CA 53.600 53.600 53.441 0.159 RESID 69 (A): CB 18.780 18.780 18.620 0.160 RESID 69 (A): H 7.340 7.340 7.659 -0.319 RESID 70 (A): N 118.670 118.670 119.981 -1.311 RESID 70 (A): HA 4.020 4.020 4.349 -0.329 RESID 70 (A): C 176.820 176.820 176.528 0.292 RESID 70 (A): CA 53.090 53.090 52.471 0.619 RESID 70 (A): CB 19.610 19.610 20.538 -0.928 RESID 70 (A): H 8.050 8.050 7.729 0.321 RESID 71 (D): N 116.780 116.780 118.202 -1.422 RESID 71 (D): HA 5.220 5.220 5.037 0.183 RESID 71 (D): CA 52.150 52.150 50.377 1.773 RESID 71 (D): CB 40.910 40.910 42.735 -1.825 RESID 71 (D): H 8.010 8.010 7.527 0.483 RESID 72 (P): HA 4.470 4.470 4.395 0.075 RESID 72 (P): C 177.970 177.970 177.518 0.452 RESID 72 (P): CA 64.910 64.910 64.319 0.592 RESID 72 (P): CB 31.880 31.880 32.508 -0.628 RESID 73 (N): N 114.930 114.930 116.846 -1.916 RESID 73 (N): HA 4.880 4.880 4.568 0.312 RESID 73 (N): C 174.880 174.880 174.809 0.071 RESID 73 (N): CA 52.840 52.840 53.906 -1.066 RESID 73 (N): CB 38.380 38.380 38.870 -0.490 RESID 73 (N): H 9.030 9.030 8.539 0.491 RESID 74 (N): N 118.340 118.340 111.262 7.078 RESID 74 (N): HA 4.360 4.360 4.615 -0.255 RESID 74 (N): CA 54.590 54.590 54.089 0.501 RESID 74 (N): CB 37.160 37.160 36.624 0.536 RESID 74 (N): H 8.320 8.320 8.475 -0.155 RESID 75 (T): N 113.450 113.450 110.205 3.245 RESID 75 (T): HA 4.210 4.210 4.292 -0.082 RESID 75 (T): CA 63.410 63.410 63.782 -0.373 RESID 75 (T): CB 70.540 70.540 69.748 0.792 RESID 75 (T): H 9.870 9.870 8.458 1.412 RESID 76 (G): N 111.810 111.810 109.720 2.090 RESID 76 (G): C 173.670 173.670 172.540 1.130 RESID 76 (G): CA 45.120 45.120 44.513 0.607 RESID 76 (G): H 10.250 10.250 8.057 2.193 RESID 77 (F): N 120.560 120.560 118.551 2.009 RESID 77 (F): HA 5.150 5.150 4.725 0.425 RESID 77 (F): CA 57.180 57.180 56.719 0.461 RESID 77 (F): CB 43.500 43.500 42.411 1.089 RESID 77 (F): H 8.110 8.110 7.535 0.575 RESID 78 (I): N 116.410 116.410 119.160 -2.750 RESID 78 (I): HA 4.390 4.390 4.327 0.063 RESID 78 (I): C 174.770 174.770 174.490 0.280 RESID 78 (I): CA 59.190 59.190 59.720 -0.530 RESID 78 (I): CB 41.180 41.180 41.425 -0.245 RESID 78 (I): H 8.930 8.930 7.925 1.005 RESID 79 (D): N 125.220 125.220 125.613 -0.393 RESID 79 (D): HA 4.500 4.500 4.865 -0.365 RESID 79 (D): C 176.490 176.490 177.338 -0.848 RESID 79 (D): CA 53.310 53.310 53.884 -0.574 RESID 79 (D): CB 41.370 41.370 40.111 1.259 RESID 79 (D): H 8.610 8.610 8.891 -0.281 RESID 80 (Y): N 125.760 125.760 129.275 -3.515 RESID 80 (Y): HA 3.990 3.990 4.059 -0.069 RESID 80 (Y): C 177.140 177.140 176.738 0.402 RESID 80 (Y): CA 61.580 61.580 62.097 -0.517 RESID 80 (Y): CB 38.890 38.890 38.586 0.304 RESID 80 (Y): H 8.460 8.460 8.566 -0.106 RESID 81 (K): N 118.320 118.320 118.591 -0.271 RESID 81 (K): HA 3.900 3.900 3.877 0.023 RESID 81 (K): C 179.090 179.090 178.855 0.235 RESID 81 (K): CA 59.580 59.580 59.801 -0.221 RESID 81 (K): CB 31.760 31.760 31.681 0.079 RESID 81 (K): H 8.410 8.410 8.447 -0.037 RESID 82 (A): N 122.050 122.050 121.691 0.359 RESID 82 (A): HA 4.130 4.130 4.196 -0.066 RESID 82 (A): C 179.740 179.740 179.237 0.503 RESID 82 (A): CA 54.520 54.520 54.736 -0.216 RESID 82 (A): CB 18.540 18.540 18.438 0.102 RESID 82 (A): H 7.770 7.770 8.022 -0.252 RESID 83 (F): N 117.810 117.810 116.418 1.392 RESID 83 (F): HA 4.290 4.290 4.622 -0.332 RESID 83 (F): C 176.460 176.460 177.753 -1.293 RESID 83 (F): CA 60.030 60.030 58.934 1.096 RESID 83 (F): CB 39.520 39.520 40.338 -0.818 RESID 83 (F): H 7.780 7.780 7.606 0.174 RESID 84 (A): N 121.530 121.530 122.794 -1.264 RESID 84 (A): HA 3.660 3.660 4.187 -0.527 RESID 84 (A): C 179.010 179.010 178.608 0.402 RESID 84 (A): CA 55.030 55.030 53.943 1.087 RESID 84 (A): CB 18.130 18.130 17.892 0.238 RESID 84 (A): H 8.290 8.290 8.524 -0.234 RESID 85 (A): N 117.720 117.720 120.120 -2.400 RESID 85 (A): HA 4.080 4.080 4.252 -0.172 RESID 85 (A): C 179.570 179.570 178.570 1.000 RESID 85 (A): CA 54.370 54.370 54.334 0.036 RESID 85 (A): CB 18.290 18.290 18.427 -0.137 RESID 85 (A): H 7.700 7.700 8.471 -0.771 RESID 86 (M): N 116.570 116.570 116.687 -0.117 RESID 86 (M): HA 4.160 4.160 4.176 -0.016 RESID 86 (M): C 177.360 177.360 178.165 -0.805 RESID 86 (M): CA 57.380 57.380 58.350 -0.970 RESID 86 (M): CB 32.720 32.720 32.627 0.093 RESID 86 (M): H 7.560 7.560 7.509 0.051 RESID 87 (L): N 119.090 119.090 117.995 1.095 RESID 87 (L): HA 3.970 3.970 4.100 -0.130 RESID 87 (L): C 177.420 177.420 177.022 0.398 RESID 87 (L): CA 56.290 56.290 55.954 0.336 RESID 87 (L): CB 42.280 42.280 41.479 0.801 RESID 87 (L): H 7.570 7.570 7.525 0.045 RESID 88 (Y): N 117.060 117.060 115.519 1.541 RESID 88 (Y): HA 4.590 4.590 4.742 -0.152 RESID 88 (Y): C 175.870 175.870 175.180 0.690 RESID 88 (Y): CA 57.840 57.840 55.543 2.297 RESID 88 (Y): CB 38.640 38.640 37.797 0.842 RESID 88 (Y): H 7.740 7.740 7.329 0.411 RESID 89 (S): N 115.980 115.980 117.631 -1.651 RESID 89 (S): HA 4.440 4.440 4.483 -0.043 RESID 89 (S): C 174.460 174.460 174.487 -0.027 RESID 89 (S): CA 58.350 58.350 59.196 -0.846 RESID 89 (S): CB 63.990 63.990 61.618 2.372 RESID 89 (S): H 7.880 7.880 7.822 0.058 RESID 90 (V): N 120.910 120.910 121.543 -0.633 RESID 90 (V): HA 4.140 4.140 4.315 -0.175 RESID 90 (V): C 175.720 175.720 174.318 1.402 RESID 90 (V): CA 62.270 62.270 62.281 -0.010 RESID 90 (V): CB 32.840 32.840 32.336 0.504 RESID 90 (V): H 8.020 8.020 7.851 0.169 RESID 91 (D): N 123.620 123.620 119.120 4.500 RESID 91 (D): HA 4.630 4.630 4.652 -0.022 RESID 91 (D): C 176.000 176.000 174.900 1.100 RESID 91 (D): CA 54.510 54.510 53.443 1.067 RESID 91 (D): CB 41.440 41.440 41.688 -0.248 RESID 91 (D): H 8.310 8.310 7.946 0.364 RESID 92 (E): N 122.170 122.170 122.638 -0.468 RESID 92 (E): HA 4.360 4.360 4.549 -0.189 RESID 92 (E): C 175.660 175.660 176.554 -0.894 RESID 92 (E): CA 56.490 56.490 56.426 0.064 RESID 92 (E): CB 32.850 32.850 30.563 2.287 RESID 92 (E): H 8.320 8.320 8.546 -0.226 N HA C CA CB H RESID 11 (S): 1.758 0.252 -1.035 -0.154 0.231 0.828 RESID 12 (S): -0.464 0.048 -0.501 -0.779 0.379 -0.271 RESID 13 (G): 0.456 ----- 0.185 1.023 ----- 0.064 RESID 14 (L): 2.478 0.219 -0.298 0.103 0.527 -0.113 RESID 15 (V): 3.476 0.199 ----- -1.494 2.177 -0.112 RESID 16 (P): ----- 0.048 0.711 -0.689 -0.028 ----- RESID 17 (R): 1.293 0.091 -0.525 -0.492 0.942 0.071 RESID 18 (G): -1.394 ----- -0.130 0.430 ----- -0.154 RESID 19 (S): -1.094 -0.220 0.368 1.066 0.372 0.578 RESID 20 (H): -1.213 0.125 -0.262 0.188 -0.318 0.230 RESID 21 (M): 0.074 0.136 -0.908 -0.877 -0.583 -0.134 RESID 22 (S): 3.295 -0.096 -0.054 -0.838 0.590 -0.246 RESID 23 (D): 1.507 -0.100 -0.310 0.299 0.321 0.368 RESID 24 (E): 0.878 0.057 0.325 -0.312 0.281 0.585 RESID 25 (K): 2.939 -0.071 -0.879 0.602 -0.147 0.264 RESID 26 (T): -0.774 -0.003 -1.457 -1.171 0.551 0.685 RESID 27 (Q): -0.190 0.165 0.122 -0.931 0.609 0.473 RESID 28 (L): 3.436 -0.124 -0.247 1.510 -0.144 0.459 RESID 29 (I): 0.234 0.203 0.274 0.096 1.515 0.098 RESID 30 (E): 2.900 -0.283 0.733 0.416 0.985 0.285 RESID 31 (A): 0.234 -0.246 -0.320 -0.133 -0.497 0.299 RESID 32 (F): -0.816 0.052 -0.791 -1.606 0.805 0.277 RESID 33 (Y): 3.116 -0.379 0.092 1.619 1.393 0.280 RESID 34 (N): -0.277 -0.242 1.083 -0.468 -0.925 0.094 RESID 35 (F): 1.627 -0.249 1.898 0.596 -0.625 -0.074 RESID 36 (D): 0.983 0.027 0.411 -0.103 0.382 -0.049 RESID 37 (G): 1.933 ----- 0.459 -0.072 ----- -0.198 RESID 38 (D): 0.205 0.246 ----- 0.242 0.149 0.546 RESID 39 (Y): 2.399 0.282 1.088 0.064 1.025 0.175 RESID 40 (D): 0.907 0.044 -0.758 0.798 -2.336 -0.121 RESID 41 (G): -4.045 ----- -0.503 0.272 ----- -0.458 RESID 42 (F): -6.602 0.869 0.518 -2.277 1.601 0.099 RESID 43 (V): -8.580 0.430 1.439 0.296 -2.282 1.106 RESID 44 (S): -1.654 0.411 0.485 0.062 0.240 0.760 RESID 45 (V): -1.016 0.273 0.021 -0.663 0.688 -0.207 RESID 46 (E): 0.438 0.196 0.427 0.044 0.271 1.024 RESID 47 (E): 2.207 -0.193 0.451 1.428 0.572 -0.168 RESID 48 (F): -1.112 0.009 -0.534 0.598 0.295 0.153 RESID 49 (R): -0.828 -0.216 -0.633 -0.371 0.355 -0.068 RESID 50 (G): -0.801 ----- -0.755 -0.182 ----- -0.686 RESID 51 (I): 0.083 -0.071 0.936 -0.213 -0.164 0.266 RESID 52 (I): -0.760 -0.065 ----- 0.491 1.604 -0.781 RESID 53 (R): 0.364 0.086 0.351 0.712 -0.843 -0.229 RESID 54 (D): 2.100 -0.186 0.823 1.710 0.138 -0.176 RESID 55 (G): -1.937 ----- -0.418 0.541 ----- 0.067 RESID 56 (L): 1.018 -0.030 ----- 1.263 0.258 0.382 RESID 57 (P): ----- 0.091 0.651 -0.165 0.667 ----- RESID 58 (M): 0.158 0.166 0.802 0.338 2.515 -0.164 RESID 59 (T): -1.464 0.038 -0.578 0.350 1.475 0.738 RESID 60 (E): -5.403 0.322 0.923 0.103 0.388 -0.065 RESID 61 (A): -1.212 0.192 0.342 -0.089 0.451 -0.025 RESID 62 (E): 0.005 0.458 1.063 0.737 2.049 0.007 RESID 63 (I): 2.448 0.332 -0.976 1.257 1.138 0.888 RESID 64 (T): 0.585 -0.049 -0.503 -0.293 0.389 -0.155 RESID 65 (E): 0.829 -0.165 -3.107 0.547 0.331 -0.650 RESID 66 (F): 2.244 -0.186 0.319 3.033 -0.361 0.206 RESID 67 (F): -1.390 -0.369 0.426 1.835 -0.466 -0.316 RESID 68 (E): 2.094 -0.390 1.076 1.506 -0.225 0.109 RESID 69 (A): -1.741 -0.253 0.811 0.159 0.160 -0.319 RESID 70 (A): -1.311 -0.329 0.292 0.619 -0.928 0.321 RESID 71 (D): -1.422 0.183 ----- 1.773 -1.825 0.483 RESID 72 (P): ----- 0.075 0.452 0.592 -0.628 ----- RESID 73 (N): -1.916 0.312 0.071 -1.066 -0.490 0.491 RESID 74 (N): 7.078 -0.255 ----- 0.501 0.536 -0.155 RESID 75 (T): 3.245 -0.082 ----- -0.373 0.792 1.412 RESID 76 (G): 2.090 ----- 1.130 0.607 ----- 2.193 RESID 77 (F): 2.009 0.425 ----- 0.461 1.089 0.575 RESID 78 (I): -2.750 0.063 0.280 -0.530 -0.245 1.005 RESID 79 (D): -0.393 -0.365 -0.848 -0.574 1.259 -0.281 RESID 80 (Y): -3.515 -0.069 0.402 -0.517 0.304 -0.106 RESID 81 (K): -0.271 0.023 0.235 -0.221 0.079 -0.037 RESID 82 (A): 0.359 -0.066 0.503 -0.216 0.102 -0.252 RESID 83 (F): 1.392 -0.332 -1.293 1.096 -0.818 0.174 RESID 84 (A): -1.264 -0.527 0.402 1.087 0.238 -0.234 RESID 85 (A): -2.400 -0.172 1.000 0.036 -0.137 -0.771 RESID 86 (M): -0.117 -0.016 -0.805 -0.970 0.093 0.051 RESID 87 (L): 1.095 -0.130 0.398 0.336 0.801 0.045 RESID 88 (Y): 1.541 -0.152 0.690 2.297 0.842 0.411 RESID 89 (S): -1.651 -0.043 -0.027 -0.846 2.372 0.058 RESID 90 (V): -0.633 -0.175 1.402 -0.010 0.504 0.169 RESID 91 (D): 4.500 -0.022 1.100 1.067 -0.248 0.364 RESID 92 (E): -0.468 -0.189 -0.894 0.064 2.287 -0.226 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 79 Average Difference: -0.141 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 89 Average Difference: -0.037 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 75 Average Difference: -0.125 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 82 Average Difference: -0.209 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 75 Average Difference: -0.331 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 79 Average Difference: -0.155 +/- 0.483 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.378 1.662 RESID 11 (S): N 116.840 116.840 115.737 1.103 RESID 11 (S): HA 4.430 4.430 4.510 -0.080 RESID 11 (S): C 174.630 174.630 173.484 1.146 RESID 11 (S): CA 58.350 58.350 58.124 0.226 RESID 11 (S): CB 64.120 64.120 63.732 0.388 RESID 11 (S): H 8.360 8.360 8.183 0.177 RESID 12 (S): N 118.030 118.030 118.589 -0.559 RESID 12 (S): HA 4.440 4.440 4.333 0.107 RESID 12 (S): C 174.880 174.880 175.581 -0.701 RESID 12 (S): CA 58.680 58.680 58.487 0.193 RESID 12 (S): CB 63.890 63.890 63.281 0.609 RESID 12 (S): H 8.490 8.490 8.293 0.197 RESID 13 (G): N 110.450 110.450 113.033 -2.583 RESID 13 (G): C 173.790 173.790 174.649 -0.859 RESID 13 (G): CA 45.460 45.460 44.923 0.537 RESID 13 (G): H 8.390 8.390 8.614 -0.224 RESID 14 (L): N 121.310 121.310 120.945 0.365 RESID 14 (L): HA 4.340 4.340 4.449 -0.109 RESID 14 (L): C 176.930 176.930 175.540 1.390 RESID 14 (L): CA 55.200 55.200 54.995 0.205 RESID 14 (L): CB 42.600 42.600 42.385 0.215 RESID 14 (L): H 8.020 8.020 7.568 0.452 RESID 15 (V): N 121.550 121.550 113.515 8.035 RESID 15 (V): HA 4.370 4.370 4.436 -0.066 RESID 15 (V): CA 59.720 59.720 58.256 1.464 RESID 15 (V): CB 32.770 32.770 31.332 1.438 RESID 15 (V): H 8.030 8.030 7.434 0.596 RESID 16 (P): HA 4.370 4.370 4.270 0.100 RESID 16 (P): C 176.720 176.720 176.500 0.220 RESID 16 (P): CA 62.650 62.650 64.275 -1.625 RESID 16 (P): CB 32.240 32.240 31.649 0.591 RESID 17 (R): N 121.890 121.890 120.238 1.652 RESID 17 (R): HA 4.280 4.280 4.261 0.019 RESID 17 (R): C 176.940 176.940 177.291 -0.351 RESID 17 (R): CA 56.360 56.360 56.353 0.007 RESID 17 (R): CB 31.050 31.050 29.721 1.329 RESID 17 (R): H 8.450 8.450 7.848 0.602 RESID 18 (G): N 110.160 110.160 110.951 -0.791 RESID 18 (G): C 174.110 174.110 173.967 0.143 RESID 18 (G): CA 45.390 45.390 45.020 0.370 RESID 18 (G): H 8.480 8.480 8.676 -0.196 RESID 19 (S): N 115.500 115.500 116.491 -0.991 RESID 19 (S): HA 4.400 4.400 4.444 -0.044 RESID 19 (S): C 174.380 174.380 174.379 0.001 RESID 19 (S): CA 58.610 58.610 57.928 0.681 RESID 19 (S): CB 63.830 63.830 64.325 -0.495 RESID 19 (S): H 8.210 8.210 7.616 0.594 RESID 20 (H): N 120.770 120.770 118.869 1.901 RESID 20 (H): HA 4.610 4.610 4.275 0.335 RESID 20 (H): C 174.870 174.870 173.402 1.468 RESID 20 (H): CA 56.130 56.130 56.812 -0.682 RESID 20 (H): CB 29.710 29.710 29.247 0.463 RESID 20 (H): H 8.590 8.590 8.512 0.078 RESID 21 (M): N 121.440 121.440 121.797 -0.357 RESID 21 (M): HA 4.470 4.470 4.772 -0.302 RESID 21 (M): C 176.030 176.030 176.396 -0.366 RESID 21 (M): CA 55.490 55.490 54.741 0.749 RESID 21 (M): CB 33.170 33.170 34.880 -1.710 RESID 21 (M): H 8.310 8.310 7.885 0.425 RESID 22 (S): N 116.860 116.860 115.430 1.430 RESID 22 (S): HA 4.430 4.430 4.601 -0.171 RESID 22 (S): C 174.630 174.630 174.284 0.346 RESID 22 (S): CA 58.410 58.410 59.490 -1.080 RESID 22 (S): CB 64.030 64.030 63.564 0.466 RESID 22 (S): H 8.340 8.340 8.622 -0.282 RESID 23 (D): N 122.660 122.660 121.658 1.002 RESID 23 (D): HA 4.550 4.550 4.728 -0.178 RESID 23 (D): C 176.860 176.860 177.519 -0.659 RESID 23 (D): CA 55.330 55.330 55.161 0.169 RESID 23 (D): CB 41.000 41.000 41.077 -0.077 RESID 23 (D): H 8.540 8.540 8.335 0.205 RESID 24 (E): N 120.400 120.400 118.784 1.616 RESID 24 (E): HA 4.140 4.140 4.075 0.065 RESID 24 (E): C 177.540 177.540 177.255 0.285 RESID 24 (E): CA 58.360 58.360 58.559 -0.199 RESID 24 (E): CB 29.750 29.750 29.038 0.712 RESID 24 (E): H 8.610 8.610 8.192 0.418 RESID 25 (K): N 120.390 120.390 118.754 1.636 RESID 25 (K): HA 4.190 4.190 4.252 -0.062 RESID 25 (K): C 177.490 177.490 178.204 -0.714 RESID 25 (K): CA 58.110 58.110 57.763 0.347 RESID 25 (K): CB 32.490 32.490 32.641 -0.151 RESID 25 (K): H 8.210 8.210 7.910 0.300 RESID 26 (T): N 114.880 114.880 115.696 -0.816 RESID 26 (T): HA 4.040 4.040 4.079 -0.039 RESID 26 (T): C 175.430 175.430 176.820 -1.390 RESID 26 (T): CA 64.620 64.620 65.770 -1.150 RESID 26 (T): CB 69.110 69.110 68.527 0.583 RESID 26 (T): H 8.080 8.080 7.417 0.663 RESID 27 (Q): N 120.940 120.940 122.100 -1.160 RESID 27 (Q): HA 4.190 4.190 4.109 0.081 RESID 27 (Q): C 177.280 177.280 177.507 -0.227 RESID 27 (Q): CA 57.550 57.550 58.692 -1.142 RESID 27 (Q): CB 29.090 29.090 28.500 0.590 RESID 27 (Q): H 8.240 8.240 7.864 0.376 RESID 28 (L): N 121.860 121.860 118.296 3.564 RESID 28 (L): HA 4.170 4.170 4.390 -0.220 RESID 28 (L): C 177.750 177.750 177.707 0.043 RESID 28 (L): CA 57.080 57.080 55.464 1.616 RESID 28 (L): CB 42.270 42.270 42.560 -0.290 RESID 28 (L): H 7.950 7.950 7.537 0.413 RESID 29 (I): N 119.260 119.260 119.461 -0.201 RESID 29 (I): HA 3.900 3.900 3.950 -0.050 RESID 29 (I): C 177.140 177.140 177.724 -0.584 RESID 29 (I): CA 63.300 63.300 63.544 -0.244 RESID 29 (I): CB 38.280 38.280 36.805 1.475 RESID 29 (I): H 7.950 7.950 7.954 -0.004 RESID 30 (E): N 120.500 120.500 120.050 0.450 RESID 30 (E): HA 4.050 4.050 4.284 -0.234 RESID 30 (E): C 177.560 177.560 176.525 1.035 RESID 30 (E): CA 58.090 58.090 57.673 0.417 RESID 30 (E): CB 29.590 29.590 29.311 0.279 RESID 30 (E): H 8.220 8.220 8.059 0.161 RESID 31 (A): N 121.550 121.550 120.437 1.113 RESID 31 (A): HA 4.150 4.150 4.423 -0.273 RESID 31 (A): C 178.550 178.550 178.640 -0.090 RESID 31 (A): CA 53.800 53.800 53.657 0.143 RESID 31 (A): CB 18.630 18.630 19.418 -0.788 RESID 31 (A): H 7.890 7.890 7.629 0.261 RESID 32 (F): N 117.240 117.240 119.282 -2.042 RESID 32 (F): HA 4.300 4.300 4.147 0.153 RESID 32 (F): C 176.210 176.210 175.970 0.240 RESID 32 (F): CA 59.340 59.340 61.326 -1.986 RESID 32 (F): CB 39.750 39.750 39.368 0.382 RESID 32 (F): H 7.930 7.930 7.816 0.114 RESID 33 (Y): N 119.050 119.050 114.810 4.240 RESID 33 (Y): HA 4.330 4.330 4.655 -0.325 RESID 33 (Y): C 175.680 175.680 175.132 0.548 RESID 33 (Y): CA 58.920 58.920 57.704 1.216 RESID 33 (Y): CB 38.540 38.540 36.728 1.812 RESID 33 (Y): H 7.950 7.950 8.375 -0.425 RESID 34 (N): N 118.390 118.390 118.021 0.369 RESID 34 (N): HA 4.630 4.630 4.767 -0.137 RESID 34 (N): C 174.810 174.810 173.564 1.246 RESID 34 (N): CA 53.150 53.150 53.577 -0.427 RESID 34 (N): CB 38.980 38.980 39.537 -0.557 RESID 34 (N): H 7.960 7.960 7.556 0.404 RESID 35 (F): N 120.670 120.670 119.002 1.668 RESID 35 (F): HA 4.450 4.450 4.569 -0.119 RESID 35 (F): C 175.310 175.310 172.676 2.634 RESID 35 (F): CA 58.320 58.320 57.255 1.065 RESID 35 (F): CB 39.420 39.420 40.159 -0.739 RESID 35 (F): H 7.830 7.830 7.841 -0.011 RESID 36 (D): N 122.400 122.400 118.864 3.536 RESID 36 (D): HA 4.590 4.590 4.500 0.090 RESID 36 (D): C 176.150 176.150 177.367 -1.217 RESID 36 (D): CA 54.070 54.070 53.177 0.893 RESID 36 (D): CB 41.320 41.320 39.793 1.527 RESID 36 (D): H 8.180 8.180 8.030 0.150 RESID 37 (G): N 108.560 108.560 107.921 0.639 RESID 37 (G): C 173.660 173.660 174.996 -1.336 RESID 37 (G): CA 45.610 45.610 45.889 -0.279 RESID 37 (G): H 7.680 7.680 8.433 -0.753 RESID 38 (D): N 120.010 120.010 118.252 1.758 RESID 38 (D): HA 4.600 4.600 4.728 -0.128 RESID 38 (D): CA 54.260 54.260 54.230 0.030 RESID 38 (D): CB 41.450 41.450 40.796 0.654 RESID 38 (D): H 8.220 8.220 7.937 0.283 RESID 39 (Y): N 121.030 121.030 117.778 3.252 RESID 39 (Y): HA 4.390 4.390 3.834 0.556 RESID 39 (Y): C 175.290 175.290 176.070 -0.780 RESID 39 (Y): CA 58.200 58.200 60.558 -2.358 RESID 39 (Y): CB 39.170 39.170 37.105 2.065 RESID 39 (Y): H 8.090 8.090 8.262 -0.172 RESID 40 (D): N 122.020 122.020 119.175 2.845 RESID 40 (D): HA 4.600 4.600 4.372 0.228 RESID 40 (D): C 175.970 175.970 175.626 0.344 RESID 40 (D): CA 54.220 54.220 55.429 -1.209 RESID 40 (D): CB 41.520 41.520 41.226 0.294 RESID 40 (D): H 8.200 8.200 8.317 -0.117 RESID 41 (G): N 108.330 108.330 105.553 2.777 RESID 41 (G): C 173.000 173.000 172.665 0.335 RESID 41 (G): CA 45.420 45.420 44.682 0.737 RESID 41 (G): H 7.830 7.830 8.170 -0.340 RESID 42 (F): N 118.600 118.600 121.062 -2.462 RESID 42 (F): HA 5.260 5.260 4.370 0.890 RESID 42 (F): C 175.660 175.660 174.736 0.924 RESID 42 (F): CA 57.160 57.160 59.926 -2.766 RESID 42 (F): CB 41.170 41.170 40.181 0.989 RESID 42 (F): H 8.150 8.150 7.791 0.359 RESID 43 (V): N 119.180 119.180 121.851 -2.671 RESID 43 (V): HA 4.670 4.670 4.121 0.549 RESID 43 (V): C 175.110 175.110 173.565 1.545 RESID 43 (V): CA 60.620 60.620 61.501 -0.881 RESID 43 (V): CB 32.880 32.880 34.878 -1.998 RESID 43 (V): H 9.070 9.070 7.185 1.885 RESID 44 (S): N 121.380 121.380 122.870 -1.490 RESID 44 (S): HA 4.570 4.570 4.068 0.502 RESID 44 (S): C 175.660 175.660 175.389 0.271 RESID 44 (S): CA 57.720 57.720 57.784 -0.064 RESID 44 (S): CB 63.690 63.690 62.998 0.692 RESID 44 (S): H 9.140 9.140 8.252 0.888 RESID 45 (V): N 122.720 122.720 124.955 -2.235 RESID 45 (V): HA 3.500 3.500 3.303 0.197 RESID 45 (V): C 177.240 177.240 177.229 0.011 RESID 45 (V): CA 66.270 66.270 67.206 -0.936 RESID 45 (V): CB 31.450 31.450 31.012 0.438 RESID 45 (V): H 8.140 8.140 8.307 -0.167 RESID 46 (E): N 118.990 118.990 117.302 1.688 RESID 46 (E): HA 3.980 3.980 3.838 0.142 RESID 46 (E): C 179.460 179.460 179.029 0.431 RESID 46 (E): CA 59.560 59.560 59.265 0.295 RESID 46 (E): CB 29.160 29.160 29.078 0.083 RESID 46 (E): H 8.230 8.230 7.728 0.502 RESID 47 (E): N 120.120 120.120 118.341 1.779 RESID 47 (E): HA 4.080 4.080 4.223 -0.143 RESID 47 (E): C 179.170 179.170 178.469 0.701 RESID 47 (E): CA 58.890 58.890 57.863 1.027 RESID 47 (E): CB 29.820 29.820 29.741 0.079 RESID 47 (E): H 7.880 7.880 7.454 0.426 RESID 48 (F): N 120.830 120.830 121.158 -0.328 RESID 48 (F): HA 4.190 4.190 4.288 -0.098 RESID 48 (F): C 176.920 176.920 177.602 -0.682 RESID 48 (F): CA 60.870 60.870 60.435 0.434 RESID 48 (F): CB 39.260 39.260 39.196 0.064 RESID 48 (F): H 8.600 8.600 8.294 0.306 RESID 49 (R): N 118.470 118.470 119.206 -0.736 RESID 49 (R): HA 3.860 3.860 4.117 -0.257 RESID 49 (R): C 178.090 178.090 178.668 -0.578 RESID 49 (R): CA 60.070 60.070 60.467 -0.397 RESID 49 (R): CB 30.140 30.140 29.805 0.335 RESID 49 (R): H 8.650 8.650 8.681 -0.031 RESID 50 (G): N 105.080 105.080 105.399 -0.319 RESID 50 (G): C 175.090 175.090 175.859 -0.769 RESID 50 (G): CA 46.680 46.680 46.801 -0.121 RESID 50 (G): H 7.620 7.620 8.511 -0.891 RESID 51 (I): N 121.440 121.440 120.586 0.854 RESID 51 (I): HA 3.830 3.830 4.037 -0.207 RESID 51 (I): C 178.300 178.300 177.011 1.289 RESID 51 (I): CA 63.840 63.840 63.370 0.470 RESID 51 (I): CB 38.310 38.310 38.581 -0.271 RESID 51 (I): H 7.470 7.470 7.536 -0.066 RESID 52 (I): N 118.930 118.930 118.852 0.078 RESID 52 (I): HA 3.740 3.740 4.019 -0.279 RESID 52 (I): CA 63.760 63.760 61.663 2.098 RESID 52 (I): CB 38.030 38.030 37.392 0.638 RESID 52 (I): H 7.790 7.790 7.817 -0.027 RESID 53 (R): N 120.140 120.140 118.376 1.764 RESID 53 (R): HA 4.090 4.090 4.085 0.005 RESID 53 (R): C 177.380 177.380 177.459 -0.079 RESID 53 (R): CA 60.110 60.110 59.085 1.025 RESID 53 (R): CB 29.580 29.580 30.477 -0.897 RESID 53 (R): H 7.930 7.930 8.405 -0.475 RESID 54 (D): N 117.500 117.500 116.583 0.917 RESID 54 (D): HA 4.600 4.600 4.761 -0.161 RESID 54 (D): C 176.930 176.930 176.430 0.500 RESID 54 (D): CA 55.540 55.540 54.089 1.451 RESID 54 (D): CB 41.100 41.100 41.336 -0.236 RESID 54 (D): H 7.870 7.870 7.689 0.181 RESID 55 (G): N 106.370 106.370 107.788 -1.418 RESID 55 (G): C 173.460 173.460 173.914 -0.454 RESID 55 (G): CA 46.000 46.000 45.410 0.590 RESID 55 (G): H 7.880 7.880 8.140 -0.260 RESID 56 (L): N 122.630 122.630 122.461 0.169 RESID 56 (L): HA 4.770 4.770 4.948 -0.178 RESID 56 (L): CA 52.490 52.490 51.886 0.604 RESID 56 (L): CB 43.120 43.120 43.031 0.089 RESID 56 (L): H 8.220 8.220 8.018 0.202 RESID 57 (P): HA 4.580 4.580 4.532 0.048 RESID 57 (P): C 176.150 176.150 175.895 0.255 RESID 57 (P): CA 62.420 62.420 63.226 -0.806 RESID 57 (P): CB 30.740 30.740 31.738 -0.998 RESID 58 (M): N 121.810 121.810 123.997 -2.187 RESID 58 (M): HA 4.630 4.630 4.656 -0.026 RESID 58 (M): C 176.150 176.150 174.532 1.618 RESID 58 (M): CA 55.560 55.560 54.623 0.937 RESID 58 (M): CB 36.820 36.820 36.759 0.061 RESID 58 (M): H 7.690 7.690 8.278 -0.588 RESID 59 (T): N 114.180 114.180 114.782 -0.602 RESID 59 (T): HA 4.450 4.450 4.591 -0.141 RESID 59 (T): C 175.170 175.170 175.982 -0.812 RESID 59 (T): CA 60.780 60.780 61.476 -0.696 RESID 59 (T): CB 71.060 71.060 69.625 1.435 RESID 59 (T): H 8.940 8.940 8.369 0.571 RESID 60 (E): N 120.620 120.620 125.679 -5.059 RESID 60 (E): HA 4.010 4.010 3.825 0.185 RESID 60 (E): C 179.010 179.010 178.177 0.833 RESID 60 (E): CA 59.820 59.820 59.730 0.090 RESID 60 (E): CB 29.050 29.050 28.648 0.402 RESID 60 (E): H 8.850 8.850 9.015 -0.165 RESID 61 (A): N 121.080 121.080 122.739 -1.659 RESID 61 (A): HA 4.140 4.140 3.896 0.244 RESID 61 (A): C 180.350 180.350 179.947 0.403 RESID 61 (A): CA 55.090 55.090 55.331 -0.241 RESID 61 (A): CB 18.210 18.210 17.984 0.226 RESID 61 (A): H 8.370 8.370 8.483 -0.113 RESID 62 (E): N 118.890 118.890 118.828 0.062 RESID 62 (E): HA 4.000 4.000 3.796 0.204 RESID 62 (E): C 179.690 179.690 179.015 0.675 RESID 62 (E): CA 58.990 58.990 58.737 0.253 RESID 62 (E): CB 30.310 30.310 28.870 1.440 RESID 62 (E): H 7.680 7.680 7.812 -0.132 RESID 63 (I): N 122.340 122.340 120.081 2.259 RESID 63 (I): HA 3.570 3.570 3.622 -0.052 RESID 63 (I): C 177.260 177.260 178.568 -1.308 RESID 63 (I): CA 65.890 65.890 64.930 0.960 RESID 63 (I): CB 37.980 37.980 37.262 0.718 RESID 63 (I): H 8.420 8.420 7.993 0.427 RESID 64 (T): N 116.970 116.970 115.993 0.977 RESID 64 (T): HA 3.940 3.940 4.093 -0.153 RESID 64 (T): C 176.520 176.520 176.841 -0.321 RESID 64 (T): CA 67.060 67.060 67.328 -0.268 RESID 64 (T): CB 68.750 68.750 68.416 0.334 RESID 64 (T): H 8.310 8.310 8.632 -0.322 RESID 65 (E): N 120.760 120.760 120.167 0.593 RESID 65 (E): HA 4.030 4.030 4.104 -0.074 RESID 65 (E): C 175.830 175.830 178.023 -2.193 RESID 65 (E): CA 59.500 59.500 58.561 0.939 RESID 65 (E): CB 29.770 29.770 29.089 0.681 RESID 65 (E): H 7.970 7.970 8.502 -0.532 RESID 66 (F): N 120.940 120.940 117.868 3.072 RESID 66 (F): HA 4.240 4.240 4.502 -0.262 RESID 66 (F): C 177.330 177.330 177.194 0.136 RESID 66 (F): CA 61.200 61.200 59.327 1.873 RESID 66 (F): CB 38.530 38.530 39.491 -0.961 RESID 66 (F): H 8.100 8.100 7.765 0.335 RESID 67 (F): N 118.110 118.110 119.766 -1.656 RESID 67 (F): HA 3.950 3.950 4.176 -0.226 RESID 67 (F): C 178.090 178.090 177.761 0.329 RESID 67 (F): CA 61.200 61.200 60.289 0.911 RESID 67 (F): CB 38.250 38.250 38.723 -0.473 RESID 67 (F): H 8.380 8.380 8.696 -0.316 RESID 68 (E): N 119.650 119.650 117.730 1.920 RESID 68 (E): HA 4.010 4.010 4.268 -0.258 RESID 68 (E): C 177.910 177.910 176.851 1.059 RESID 68 (E): CA 59.240 59.240 58.350 0.890 RESID 68 (E): CB 29.370 29.370 29.898 -0.528 RESID 68 (E): H 8.230 8.230 7.983 0.247 RESID 69 (A): N 119.090 119.090 120.188 -1.098 RESID 69 (A): HA 4.180 4.180 4.413 -0.233 RESID 69 (A): C 179.030 179.030 178.308 0.722 RESID 69 (A): CA 53.600 53.600 53.668 -0.068 RESID 69 (A): CB 18.780 18.780 18.737 0.043 RESID 69 (A): H 7.340 7.340 7.816 -0.476 RESID 70 (A): N 118.670 118.670 119.621 -0.951 RESID 70 (A): HA 4.020 4.020 4.424 -0.404 RESID 70 (A): C 176.820 176.820 176.548 0.272 RESID 70 (A): CA 53.090 53.090 52.523 0.567 RESID 70 (A): CB 19.610 19.610 20.270 -0.660 RESID 70 (A): H 8.050 8.050 7.918 0.133 RESID 71 (D): N 116.780 116.780 117.586 -0.806 RESID 71 (D): HA 5.220 5.220 5.163 0.057 RESID 71 (D): CA 52.150 52.150 50.377 1.773 RESID 71 (D): CB 40.910 40.910 42.739 -1.829 RESID 71 (D): H 8.010 8.010 7.560 0.450 RESID 72 (P): HA 4.470 4.470 4.370 0.100 RESID 72 (P): C 177.970 177.970 177.497 0.473 RESID 72 (P): CA 64.910 64.910 64.948 -0.038 RESID 72 (P): CB 31.880 31.880 32.592 -0.712 RESID 73 (N): N 114.930 114.930 117.506 -2.576 RESID 73 (N): HA 4.880 4.880 4.520 0.360 RESID 73 (N): C 174.880 174.880 175.360 -0.480 RESID 73 (N): CA 52.840 52.840 53.952 -1.112 RESID 73 (N): CB 38.380 38.380 38.427 -0.047 RESID 73 (N): H 9.030 9.030 8.328 0.702 RESID 74 (N): N 118.340 118.340 112.202 6.138 RESID 74 (N): HA 4.360 4.360 4.583 -0.223 RESID 74 (N): CA 54.590 54.590 53.958 0.632 RESID 74 (N): CB 37.160 37.160 36.339 0.821 RESID 74 (N): H 8.320 8.320 8.672 -0.352 RESID 75 (T): N 113.450 113.450 110.909 2.541 RESID 75 (T): HA 4.210 4.210 4.534 -0.324 RESID 75 (T): CA 63.410 63.410 60.552 2.858 RESID 75 (T): CB 70.540 70.540 68.713 1.827 RESID 75 (T): H 9.870 9.870 8.579 1.291 RESID 76 (G): N 111.810 111.810 109.178 2.632 RESID 76 (G): C 173.670 173.670 174.131 -0.461 RESID 76 (G): CA 45.120 45.120 45.841 -0.721 RESID 76 (G): H 10.250 10.250 8.528 1.722 RESID 77 (F): N 120.560 120.560 118.777 1.783 RESID 77 (F): HA 5.150 5.150 4.937 0.213 RESID 77 (F): CA 57.180 57.180 57.074 0.106 RESID 77 (F): CB 43.500 43.500 41.905 1.595 RESID 77 (F): H 8.110 8.110 7.663 0.447 RESID 78 (I): N 116.410 116.410 122.546 -6.136 RESID 78 (I): HA 4.390 4.390 4.302 0.088 RESID 78 (I): C 174.770 174.770 174.015 0.755 RESID 78 (I): CA 59.190 59.190 59.752 -0.562 RESID 78 (I): CB 41.180 41.180 41.619 -0.439 RESID 78 (I): H 8.930 8.930 7.725 1.205 RESID 79 (D): N 125.220 125.220 126.603 -1.383 RESID 79 (D): HA 4.500 4.500 5.001 -0.501 RESID 79 (D): C 176.490 176.490 176.835 -0.345 RESID 79 (D): CA 53.310 53.310 53.679 -0.369 RESID 79 (D): CB 41.370 41.370 41.195 0.175 RESID 79 (D): H 8.610 8.610 8.775 -0.165 RESID 80 (Y): N 125.760 125.760 127.514 -1.754 RESID 80 (Y): HA 3.990 3.990 4.028 -0.038 RESID 80 (Y): C 177.140 177.140 176.760 0.380 RESID 80 (Y): CA 61.580 61.580 62.914 -1.334 RESID 80 (Y): CB 38.890 38.890 38.758 0.132 RESID 80 (Y): H 8.460 8.460 8.232 0.228 RESID 81 (K): N 118.320 118.320 118.378 -0.058 RESID 81 (K): HA 3.900 3.900 3.937 -0.037 RESID 81 (K): C 179.090 179.090 178.356 0.734 RESID 81 (K): CA 59.580 59.580 59.887 -0.307 RESID 81 (K): CB 31.760 31.760 31.709 0.052 RESID 81 (K): H 8.410 8.410 8.356 0.054 RESID 82 (A): N 122.050 122.050 121.757 0.293 RESID 82 (A): HA 4.130 4.130 4.235 -0.105 RESID 82 (A): C 179.740 179.740 179.377 0.363 RESID 82 (A): CA 54.520 54.520 54.679 -0.159 RESID 82 (A): CB 18.540 18.540 18.418 0.122 RESID 82 (A): H 7.770 7.770 7.926 -0.156 RESID 83 (F): N 117.810 117.810 116.976 0.834 RESID 83 (F): HA 4.290 4.290 4.252 0.038 RESID 83 (F): C 176.460 176.460 176.581 -0.121 RESID 83 (F): CA 60.030 60.030 59.254 0.776 RESID 83 (F): CB 39.520 39.520 39.871 -0.351 RESID 83 (F): H 7.780 7.780 7.652 0.128 RESID 84 (A): N 121.530 121.530 122.161 -0.631 RESID 84 (A): HA 3.660 3.660 3.843 -0.183 RESID 84 (A): C 179.010 179.010 178.671 0.339 RESID 84 (A): CA 55.030 55.030 53.827 1.203 RESID 84 (A): CB 18.130 18.130 18.075 0.055 RESID 84 (A): H 8.290 8.290 8.195 0.095 RESID 85 (A): N 117.720 117.720 120.084 -2.364 RESID 85 (A): HA 4.080 4.080 4.199 -0.119 RESID 85 (A): C 179.570 179.570 177.896 1.674 RESID 85 (A): CA 54.370 54.370 54.429 -0.059 RESID 85 (A): CB 18.290 18.290 18.565 -0.275 RESID 85 (A): H 7.700 7.700 8.244 -0.544 RESID 86 (M): N 116.570 116.570 116.218 0.352 RESID 86 (M): HA 4.160 4.160 4.197 -0.037 RESID 86 (M): C 177.360 177.360 177.618 -0.258 RESID 86 (M): CA 57.380 57.380 57.277 0.103 RESID 86 (M): CB 32.720 32.720 32.554 0.166 RESID 86 (M): H 7.560 7.560 7.319 0.241 RESID 87 (L): N 119.090 119.090 118.022 1.068 RESID 87 (L): HA 3.970 3.970 3.989 -0.019 RESID 87 (L): C 177.420 177.420 177.076 0.344 RESID 87 (L): CA 56.290 56.290 55.706 0.584 RESID 87 (L): CB 42.280 42.280 41.465 0.815 RESID 87 (L): H 7.570 7.570 7.169 0.401 RESID 88 (Y): N 117.060 117.060 114.430 2.630 RESID 88 (Y): HA 4.590 4.590 4.735 -0.145 RESID 88 (Y): C 175.870 175.870 174.987 0.883 RESID 88 (Y): CA 57.840 57.840 54.459 3.381 RESID 88 (Y): CB 38.640 38.640 37.405 1.235 RESID 88 (Y): H 7.740 7.740 7.190 0.550 RESID 89 (S): N 115.980 115.980 118.929 -2.949 RESID 89 (S): HA 4.440 4.440 4.541 -0.101 RESID 89 (S): C 174.460 174.460 174.282 0.178 RESID 89 (S): CA 58.350 58.350 58.630 -0.280 RESID 89 (S): CB 63.990 63.990 61.700 2.290 RESID 89 (S): H 7.880 7.880 7.864 0.016 RESID 90 (V): N 120.910 120.910 125.136 -4.226 RESID 90 (V): HA 4.140 4.140 4.328 -0.188 RESID 90 (V): C 175.720 175.720 174.891 0.829 RESID 90 (V): CA 62.270 62.270 61.501 0.769 RESID 90 (V): CB 32.840 32.840 32.613 0.227 RESID 90 (V): H 8.020 8.020 7.610 0.410 RESID 91 (D): N 123.620 123.620 123.280 0.340 RESID 91 (D): HA 4.630 4.630 4.849 -0.219 RESID 91 (D): C 176.000 176.000 175.899 0.101 RESID 91 (D): CA 54.510 54.510 53.542 0.968 RESID 91 (D): CB 41.440 41.440 40.690 0.750 RESID 91 (D): H 8.310 8.310 8.325 -0.015 RESID 92 (E): N 122.170 122.170 121.755 0.415 RESID 92 (E): HA 4.360 4.360 4.252 0.108 RESID 92 (E): C 175.660 175.660 176.428 -0.768 RESID 92 (E): CA 56.490 56.490 56.738 -0.248 RESID 92 (E): CB 32.850 32.850 29.932 2.918 RESID 92 (E): H 8.320 8.320 8.490 -0.170 N HA C CA CB H RESID 11 (S): 1.103 -0.080 1.146 0.226 0.388 0.177 RESID 12 (S): -0.559 0.107 -0.701 0.193 0.609 0.197 RESID 13 (G): -2.583 ----- -0.859 0.537 ----- -0.224 RESID 14 (L): 0.365 -0.109 1.390 0.205 0.215 0.452 RESID 15 (V): 8.035 -0.066 ----- 1.464 1.438 0.596 RESID 16 (P): ----- 0.100 0.220 -1.625 0.591 ----- RESID 17 (R): 1.652 0.019 -0.351 0.007 1.329 0.602 RESID 18 (G): -0.791 ----- 0.143 0.370 ----- -0.196 RESID 19 (S): -0.991 -0.044 0.001 0.681 -0.495 0.594 RESID 20 (H): 1.901 0.335 1.468 -0.682 0.463 0.078 RESID 21 (M): -0.357 -0.302 -0.366 0.749 -1.710 0.425 RESID 22 (S): 1.430 -0.171 0.346 -1.080 0.466 -0.282 RESID 23 (D): 1.002 -0.178 -0.659 0.169 -0.077 0.205 RESID 24 (E): 1.616 0.065 0.285 -0.199 0.712 0.418 RESID 25 (K): 1.636 -0.062 -0.714 0.347 -0.151 0.300 RESID 26 (T): -0.816 -0.039 -1.390 -1.150 0.583 0.663 RESID 27 (Q): -1.160 0.081 -0.227 -1.142 0.590 0.376 RESID 28 (L): 3.564 -0.220 0.043 1.616 -0.290 0.413 RESID 29 (I): -0.201 -0.050 -0.584 -0.244 1.475 -0.004 RESID 30 (E): 0.450 -0.234 1.035 0.417 0.279 0.161 RESID 31 (A): 1.113 -0.273 -0.090 0.143 -0.788 0.261 RESID 32 (F): -2.042 0.153 0.240 -1.986 0.382 0.114 RESID 33 (Y): 4.240 -0.325 0.548 1.216 1.812 -0.425 RESID 34 (N): 0.369 -0.137 1.246 -0.427 -0.557 0.404 RESID 35 (F): 1.668 -0.119 2.634 1.065 -0.739 -0.011 RESID 36 (D): 3.536 0.090 -1.217 0.893 1.527 0.150 RESID 37 (G): 0.639 ----- -1.336 -0.279 ----- -0.753 RESID 38 (D): 1.758 -0.128 ----- 0.030 0.654 0.283 RESID 39 (Y): 3.252 0.556 -0.780 -2.358 2.065 -0.172 RESID 40 (D): 2.845 0.228 0.344 -1.209 0.294 -0.117 RESID 41 (G): 2.777 ----- 0.335 0.737 ----- -0.340 RESID 42 (F): -2.462 0.890 0.924 -2.766 0.989 0.359 RESID 43 (V): -2.671 0.549 1.545 -0.881 -1.998 1.885 RESID 44 (S): -1.490 0.502 0.271 -0.064 0.692 0.888 RESID 45 (V): -2.235 0.197 0.011 -0.936 0.438 -0.167 RESID 46 (E): 1.688 0.142 0.431 0.295 0.083 0.502 RESID 47 (E): 1.779 -0.143 0.701 1.027 0.079 0.426 RESID 48 (F): -0.328 -0.098 -0.682 0.434 0.064 0.306 RESID 49 (R): -0.736 -0.257 -0.578 -0.397 0.335 -0.031 RESID 50 (G): -0.319 ----- -0.769 -0.121 ----- -0.891 RESID 51 (I): 0.854 -0.207 1.289 0.470 -0.271 -0.066 RESID 52 (I): 0.078 -0.279 ----- 2.098 0.638 -0.027 RESID 53 (R): 1.764 0.005 -0.079 1.025 -0.897 -0.475 RESID 54 (D): 0.917 -0.161 0.500 1.451 -0.236 0.181 RESID 55 (G): -1.418 ----- -0.454 0.590 ----- -0.260 RESID 56 (L): 0.169 -0.178 ----- 0.604 0.089 0.202 RESID 57 (P): ----- 0.048 0.255 -0.806 -0.998 ----- RESID 58 (M): -2.187 -0.026 1.618 0.937 0.061 -0.588 RESID 59 (T): -0.602 -0.141 -0.812 -0.696 1.435 0.571 RESID 60 (E): -5.059 0.185 0.833 0.090 0.402 -0.165 RESID 61 (A): -1.659 0.244 0.403 -0.241 0.226 -0.113 RESID 62 (E): 0.062 0.204 0.675 0.253 1.440 -0.132 RESID 63 (I): 2.259 -0.052 -1.308 0.960 0.718 0.427 RESID 64 (T): 0.977 -0.153 -0.321 -0.268 0.334 -0.322 RESID 65 (E): 0.593 -0.074 -2.193 0.939 0.681 -0.532 RESID 66 (F): 3.072 -0.262 0.136 1.873 -0.961 0.335 RESID 67 (F): -1.656 -0.226 0.329 0.911 -0.473 -0.316 RESID 68 (E): 1.920 -0.258 1.059 0.890 -0.528 0.247 RESID 69 (A): -1.098 -0.233 0.722 -0.068 0.043 -0.476 RESID 70 (A): -0.951 -0.404 0.272 0.567 -0.660 0.133 RESID 71 (D): -0.806 0.057 ----- 1.773 -1.829 0.450 RESID 72 (P): ----- 0.100 0.473 -0.038 -0.712 ----- RESID 73 (N): -2.576 0.360 -0.480 -1.112 -0.047 0.702 RESID 74 (N): 6.138 -0.223 ----- 0.632 0.821 -0.352 RESID 75 (T): 2.541 -0.324 ----- 2.858 1.827 1.291 RESID 76 (G): 2.632 ----- -0.461 -0.721 ----- 1.722 RESID 77 (F): 1.783 0.213 ----- 0.106 1.595 0.447 RESID 78 (I): -6.136 0.088 0.755 -0.562 -0.439 1.205 RESID 79 (D): -1.383 -0.501 -0.345 -0.369 0.175 -0.165 RESID 80 (Y): -1.754 -0.038 0.380 -1.334 0.132 0.228 RESID 81 (K): -0.058 -0.037 0.734 -0.307 0.052 0.054 RESID 82 (A): 0.293 -0.105 0.363 -0.159 0.122 -0.156 RESID 83 (F): 0.834 0.038 -0.121 0.776 -0.351 0.128 RESID 84 (A): -0.631 -0.183 0.339 1.203 0.055 0.095 RESID 85 (A): -2.364 -0.119 1.674 -0.059 -0.275 -0.544 RESID 86 (M): 0.352 -0.037 -0.258 0.103 0.166 0.241 RESID 87 (L): 1.068 -0.019 0.344 0.584 0.815 0.401 RESID 88 (Y): 2.630 -0.145 0.883 3.381 1.235 0.550 RESID 89 (S): -2.949 -0.101 0.178 -0.280 2.290 0.016 RESID 90 (V): -4.226 -0.188 0.829 0.769 0.227 0.410 RESID 91 (D): 0.340 -0.219 0.101 0.968 0.750 -0.015 RESID 92 (E): 0.415 0.108 -0.768 -0.248 2.918 -0.170 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 79 Average Difference: -0.289 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 89 Average Difference: 0.019 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 75 Average Difference: -0.176 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 82 Average Difference: -0.181 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 75 Average Difference: -0.298 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 79 Average Difference: -0.162 +/- 0.483 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.252 1.788 RESID 11 (S): N 116.840 116.840 119.814 -2.974 RESID 11 (S): HA 4.430 4.430 4.534 -0.104 RESID 11 (S): C 174.630 174.630 174.732 -0.102 RESID 11 (S): CA 58.350 58.350 58.095 0.255 RESID 11 (S): CB 64.120 64.120 62.937 1.183 RESID 11 (S): H 8.360 8.360 8.645 -0.285 RESID 12 (S): N 118.030 118.030 120.916 -2.886 RESID 12 (S): HA 4.440 4.440 4.337 0.103 RESID 12 (S): C 174.880 174.880 174.214 0.666 RESID 12 (S): CA 58.680 58.680 58.349 0.331 RESID 12 (S): CB 63.890 63.890 63.331 0.559 RESID 12 (S): H 8.490 8.490 7.901 0.589 RESID 13 (G): N 110.450 110.450 111.076 -0.626 RESID 13 (G): C 173.790 173.790 174.715 -0.925 RESID 13 (G): CA 45.460 45.460 45.076 0.384 RESID 13 (G): H 8.390 8.390 8.256 0.134 RESID 14 (L): N 121.310 121.310 123.574 -2.264 RESID 14 (L): HA 4.340 4.340 4.603 -0.263 RESID 14 (L): C 176.930 176.930 176.633 0.297 RESID 14 (L): CA 55.200 55.200 56.107 -0.907 RESID 14 (L): CB 42.600 42.600 42.398 0.202 RESID 14 (L): H 8.020 8.020 8.325 -0.305 RESID 15 (V): N 121.550 121.550 112.552 8.998 RESID 15 (V): HA 4.370 4.370 4.443 -0.073 RESID 15 (V): CA 59.720 59.720 59.895 -0.175 RESID 15 (V): CB 32.770 32.770 32.354 0.416 RESID 15 (V): H 8.030 8.030 7.423 0.607 RESID 16 (P): HA 4.370 4.370 4.344 0.026 RESID 16 (P): C 176.720 176.720 177.715 -0.995 RESID 16 (P): CA 62.650 62.650 64.816 -2.166 RESID 16 (P): CB 32.240 32.240 32.148 0.092 RESID 17 (R): N 121.890 121.890 118.495 3.395 RESID 17 (R): HA 4.280 4.280 4.318 -0.038 RESID 17 (R): C 176.940 176.940 177.594 -0.654 RESID 17 (R): CA 56.360 56.360 56.474 -0.113 RESID 17 (R): CB 31.050 31.050 30.665 0.385 RESID 17 (R): H 8.450 8.450 8.429 0.021 RESID 18 (G): N 110.160 110.160 105.661 4.499 RESID 18 (G): C 174.110 174.110 173.668 0.442 RESID 18 (G): CA 45.390 45.390 44.744 0.646 RESID 18 (G): H 8.480 8.480 8.031 0.449 RESID 19 (S): N 115.500 115.500 113.817 1.683 RESID 19 (S): HA 4.400 4.400 4.504 -0.104 RESID 19 (S): C 174.380 174.380 173.656 0.724 RESID 19 (S): CA 58.610 58.610 58.527 0.083 RESID 19 (S): CB 63.830 63.830 63.857 -0.027 RESID 19 (S): H 8.210 8.210 8.122 0.088 RESID 20 (H): N 120.770 120.770 122.383 -1.613 RESID 20 (H): HA 4.610 4.610 4.627 -0.017 RESID 20 (H): C 174.870 174.870 174.278 0.592 RESID 20 (H): CA 56.130 56.130 56.166 -0.036 RESID 20 (H): CB 29.710 29.710 30.254 -0.544 RESID 20 (H): H 8.590 8.590 8.260 0.330 RESID 21 (M): N 121.440 121.440 122.479 -1.039 RESID 21 (M): HA 4.470 4.470 4.693 -0.223 RESID 21 (M): C 176.030 176.030 176.318 -0.288 RESID 21 (M): CA 55.490 55.490 55.385 0.106 RESID 21 (M): CB 33.170 33.170 33.623 -0.453 RESID 21 (M): H 8.310 8.310 8.615 -0.305 RESID 22 (S): N 116.860 116.860 115.470 1.390 RESID 22 (S): HA 4.430 4.430 4.528 -0.098 RESID 22 (S): C 174.630 174.630 174.501 0.129 RESID 22 (S): CA 58.410 58.410 58.950 -0.540 RESID 22 (S): CB 64.030 64.030 63.451 0.579 RESID 22 (S): H 8.340 8.340 8.611 -0.271 RESID 23 (D): N 122.660 122.660 120.692 1.968 RESID 23 (D): HA 4.550 4.550 4.797 -0.247 RESID 23 (D): C 176.860 176.860 177.610 -0.750 RESID 23 (D): CA 55.330 55.330 54.737 0.593 RESID 23 (D): CB 41.000 41.000 41.178 -0.178 RESID 23 (D): H 8.540 8.540 8.318 0.222 RESID 24 (E): N 120.400 120.400 118.969 1.431 RESID 24 (E): HA 4.140 4.140 4.112 0.028 RESID 24 (E): C 177.540 177.540 177.824 -0.284 RESID 24 (E): CA 58.360 58.360 58.700 -0.340 RESID 24 (E): CB 29.750 29.750 29.318 0.432 RESID 24 (E): H 8.610 8.610 8.623 -0.013 RESID 25 (K): N 120.390 120.390 117.564 2.826 RESID 25 (K): HA 4.190 4.190 4.347 -0.157 RESID 25 (K): C 177.490 177.490 178.416 -0.926 RESID 25 (K): CA 58.110 58.110 57.975 0.135 RESID 25 (K): CB 32.490 32.490 32.682 -0.192 RESID 25 (K): H 8.210 8.210 8.121 0.089 RESID 26 (T): N 114.880 114.880 115.906 -1.026 RESID 26 (T): HA 4.040 4.040 4.128 -0.088 RESID 26 (T): C 175.430 175.430 176.654 -1.224 RESID 26 (T): CA 64.620 64.620 65.749 -1.129 RESID 26 (T): CB 69.110 69.110 68.592 0.518 RESID 26 (T): H 8.080 8.080 7.551 0.529 RESID 27 (Q): N 120.940 120.940 122.589 -1.649 RESID 27 (Q): HA 4.190 4.190 4.141 0.049 RESID 27 (Q): C 177.280 177.280 177.280 0.000 RESID 27 (Q): CA 57.550 57.550 58.511 -0.961 RESID 27 (Q): CB 29.090 29.090 28.490 0.600 RESID 27 (Q): H 8.240 8.240 7.888 0.352 RESID 28 (L): N 121.860 121.860 118.468 3.392 RESID 28 (L): HA 4.170 4.170 4.371 -0.201 RESID 28 (L): C 177.750 177.750 177.842 -0.092 RESID 28 (L): CA 57.080 57.080 55.206 1.874 RESID 28 (L): CB 42.270 42.270 42.579 -0.309 RESID 28 (L): H 7.950 7.950 7.509 0.441 RESID 29 (I): N 119.260 119.260 118.945 0.315 RESID 29 (I): HA 3.900 3.900 4.252 -0.352 RESID 29 (I): C 177.140 177.140 177.707 -0.567 RESID 29 (I): CA 63.300 63.300 63.604 -0.304 RESID 29 (I): CB 38.280 38.280 37.038 1.242 RESID 29 (I): H 7.950 7.950 7.990 -0.040 RESID 30 (E): N 120.500 120.500 118.864 1.636 RESID 30 (E): HA 4.050 4.050 4.433 -0.383 RESID 30 (E): C 177.560 177.560 176.426 1.134 RESID 30 (E): CA 58.090 58.090 57.968 0.122 RESID 30 (E): CB 29.590 29.590 28.771 0.819 RESID 30 (E): H 8.220 8.220 8.049 0.171 RESID 31 (A): N 121.550 121.550 120.141 1.409 RESID 31 (A): HA 4.150 4.150 4.320 -0.170 RESID 31 (A): C 178.550 178.550 178.538 0.012 RESID 31 (A): CA 53.800 53.800 53.449 0.351 RESID 31 (A): CB 18.630 18.630 19.253 -0.623 RESID 31 (A): H 7.890 7.890 7.454 0.436 RESID 32 (F): N 117.240 117.240 117.498 -0.258 RESID 32 (F): HA 4.300 4.300 4.151 0.149 RESID 32 (F): C 176.210 176.210 176.653 -0.443 RESID 32 (F): CA 59.340 59.340 61.344 -2.004 RESID 32 (F): CB 39.750 39.750 38.627 1.123 RESID 32 (F): H 7.930 7.930 7.360 0.570 RESID 33 (Y): N 119.050 119.050 115.515 3.535 RESID 33 (Y): HA 4.330 4.330 4.853 -0.523 RESID 33 (Y): C 175.680 175.680 175.724 -0.044 RESID 33 (Y): CA 58.920 58.920 57.826 1.094 RESID 33 (Y): CB 38.540 38.540 36.874 1.665 RESID 33 (Y): H 7.950 7.950 7.873 0.077 RESID 34 (N): N 118.390 118.390 118.508 -0.118 RESID 34 (N): HA 4.630 4.630 4.910 -0.280 RESID 34 (N): C 174.810 174.810 173.469 1.341 RESID 34 (N): CA 53.150 53.150 53.543 -0.393 RESID 34 (N): CB 38.980 38.980 40.144 -1.164 RESID 34 (N): H 7.960 7.960 7.879 0.081 RESID 35 (F): N 120.670 120.670 119.407 1.263 RESID 35 (F): HA 4.450 4.450 4.501 -0.051 RESID 35 (F): C 175.310 175.310 172.426 2.884 RESID 35 (F): CA 58.320 58.320 57.410 0.910 RESID 35 (F): CB 39.420 39.420 39.674 -0.254 RESID 35 (F): H 7.830 7.830 7.840 -0.010 RESID 36 (D): N 122.400 122.400 120.128 2.272 RESID 36 (D): HA 4.590 4.590 4.603 -0.013 RESID 36 (D): C 176.150 176.150 176.199 -0.049 RESID 36 (D): CA 54.070 54.070 53.524 0.546 RESID 36 (D): CB 41.320 41.320 40.868 0.452 RESID 36 (D): H 8.180 8.180 8.047 0.133 RESID 37 (G): N 108.560 108.560 109.658 -1.098 RESID 37 (G): C 173.660 173.660 173.915 -0.255 RESID 37 (G): CA 45.610 45.610 44.657 0.953 RESID 37 (G): H 7.680 7.680 8.072 -0.392 RESID 38 (D): N 120.010 120.010 118.215 1.795 RESID 38 (D): HA 4.600 4.600 4.330 0.270 RESID 38 (D): CA 54.260 54.260 54.898 -0.638 RESID 38 (D): CB 41.450 41.450 39.852 1.598 RESID 38 (D): H 8.220 8.220 8.223 -0.003 RESID 39 (Y): N 121.030 121.030 122.132 -1.102 RESID 39 (Y): HA 4.390 4.390 4.475 -0.085 RESID 39 (Y): C 175.290 175.290 175.338 -0.048 RESID 39 (Y): CA 58.200 58.200 59.019 -0.819 RESID 39 (Y): CB 39.170 39.170 39.467 -0.297 RESID 39 (Y): H 8.090 8.090 8.395 -0.305 RESID 40 (D): N 122.020 122.020 116.276 5.744 RESID 40 (D): HA 4.600 4.600 4.538 0.062 RESID 40 (D): C 175.970 175.970 175.810 0.160 RESID 40 (D): CA 54.220 54.220 53.499 0.721 RESID 40 (D): CB 41.520 41.520 41.682 -0.162 RESID 40 (D): H 8.200 8.200 7.778 0.422 RESID 41 (G): N 108.330 108.330 104.828 3.502 RESID 41 (G): C 173.000 173.000 173.770 -0.770 RESID 41 (G): CA 45.420 45.420 44.204 1.216 RESID 41 (G): H 7.830 7.830 8.083 -0.253 RESID 42 (F): N 118.600 118.600 120.292 -1.692 RESID 42 (F): HA 5.260 5.260 4.465 0.795 RESID 42 (F): C 175.660 175.660 175.433 0.227 RESID 42 (F): CA 57.160 57.160 58.582 -1.422 RESID 42 (F): CB 41.170 41.170 39.261 1.909 RESID 42 (F): H 8.150 8.150 7.451 0.699 RESID 43 (V): N 119.180 119.180 126.302 -7.122 RESID 43 (V): HA 4.670 4.670 4.357 0.313 RESID 43 (V): C 175.110 175.110 174.607 0.503 RESID 43 (V): CA 60.620 60.620 60.483 0.138 RESID 43 (V): CB 32.880 32.880 34.316 -1.436 RESID 43 (V): H 9.070 9.070 8.654 0.416 RESID 44 (S): N 121.380 121.380 123.074 -1.694 RESID 44 (S): HA 4.570 4.570 4.305 0.265 RESID 44 (S): C 175.660 175.660 175.269 0.391 RESID 44 (S): CA 57.720 57.720 57.857 -0.137 RESID 44 (S): CB 63.690 63.690 63.377 0.313 RESID 44 (S): H 9.140 9.140 8.382 0.758 RESID 45 (V): N 122.720 122.720 122.928 -0.208 RESID 45 (V): HA 3.500 3.500 3.172 0.328 RESID 45 (V): C 177.240 177.240 177.414 -0.174 RESID 45 (V): CA 66.270 66.270 66.671 -0.401 RESID 45 (V): CB 31.450 31.450 30.929 0.521 RESID 45 (V): H 8.140 8.140 8.209 -0.069 RESID 46 (E): N 118.990 118.990 118.792 0.198 RESID 46 (E): HA 3.980 3.980 3.705 0.275 RESID 46 (E): C 179.460 179.460 179.137 0.323 RESID 46 (E): CA 59.560 59.560 59.571 -0.010 RESID 46 (E): CB 29.160 29.160 28.790 0.370 RESID 46 (E): H 8.230 8.230 7.164 1.066 RESID 47 (E): N 120.120 120.120 117.923 2.197 RESID 47 (E): HA 4.080 4.080 4.099 -0.019 RESID 47 (E): C 179.170 179.170 178.780 0.390 RESID 47 (E): CA 58.890 58.890 58.361 0.529 RESID 47 (E): CB 29.820 29.820 29.458 0.362 RESID 47 (E): H 7.880 7.880 8.118 -0.238 RESID 48 (F): N 120.830 120.830 120.941 -0.111 RESID 48 (F): HA 4.190 4.190 4.126 0.064 RESID 48 (F): C 176.920 176.920 177.346 -0.426 RESID 48 (F): CA 60.870 60.870 60.145 0.725 RESID 48 (F): CB 39.260 39.260 38.931 0.329 RESID 48 (F): H 8.600 8.600 8.116 0.484 RESID 49 (R): N 118.470 118.470 118.812 -0.342 RESID 49 (R): HA 3.860 3.860 4.094 -0.234 RESID 49 (R): C 178.090 178.090 178.712 -0.622 RESID 49 (R): CA 60.070 60.070 58.453 1.617 RESID 49 (R): CB 30.140 30.140 28.779 1.361 RESID 49 (R): H 8.650 8.650 8.457 0.193 RESID 50 (G): N 105.080 105.080 105.926 -0.846 RESID 50 (G): C 175.090 175.090 176.167 -1.077 RESID 50 (G): CA 46.680 46.680 46.873 -0.193 RESID 50 (G): H 7.620 7.620 8.291 -0.671 RESID 51 (I): N 121.440 121.440 120.152 1.288 RESID 51 (I): HA 3.830 3.830 3.915 -0.085 RESID 51 (I): C 178.300 178.300 176.534 1.766 RESID 51 (I): CA 63.840 63.840 63.301 0.539 RESID 51 (I): CB 38.310 38.310 38.199 0.111 RESID 51 (I): H 7.470 7.470 7.169 0.301 RESID 52 (I): N 118.930 118.930 119.622 -0.692 RESID 52 (I): HA 3.740 3.740 4.036 -0.296 RESID 52 (I): CA 63.760 63.760 61.987 1.773 RESID 52 (I): CB 38.030 38.030 37.048 0.982 RESID 52 (I): H 7.790 7.790 7.957 -0.167 RESID 53 (R): N 120.140 120.140 121.507 -1.367 RESID 53 (R): HA 4.090 4.090 4.026 0.064 RESID 53 (R): C 177.380 177.380 177.180 0.200 RESID 53 (R): CA 60.110 60.110 59.517 0.593 RESID 53 (R): CB 29.580 29.580 30.428 -0.848 RESID 53 (R): H 7.930 7.930 8.462 -0.532 RESID 54 (D): N 117.500 117.500 116.886 0.614 RESID 54 (D): HA 4.600 4.600 4.842 -0.242 RESID 54 (D): C 176.930 176.930 175.742 1.188 RESID 54 (D): CA 55.540 55.540 54.240 1.300 RESID 54 (D): CB 41.100 41.100 41.863 -0.763 RESID 54 (D): H 7.870 7.870 7.828 0.042 RESID 55 (G): N 106.370 106.370 108.701 -2.331 RESID 55 (G): C 173.460 173.460 173.850 -0.390 RESID 55 (G): CA 46.000 46.000 45.308 0.692 RESID 55 (G): H 7.880 7.880 7.478 0.402 RESID 56 (L): N 122.630 122.630 121.883 0.747 RESID 56 (L): HA 4.770 4.770 4.824 -0.054 RESID 56 (L): CA 52.490 52.490 51.711 0.779 RESID 56 (L): CB 43.120 43.120 42.432 0.688 RESID 56 (L): H 8.220 8.220 7.955 0.265 RESID 57 (P): HA 4.580 4.580 4.469 0.111 RESID 57 (P): C 176.150 176.150 175.834 0.316 RESID 57 (P): CA 62.420 62.420 62.502 -0.082 RESID 57 (P): CB 30.740 30.740 30.170 0.570 RESID 58 (M): N 121.810 121.810 121.221 0.589 RESID 58 (M): HA 4.630 4.630 4.427 0.203 RESID 58 (M): C 176.150 176.150 175.605 0.545 RESID 58 (M): CA 55.560 55.560 55.567 -0.007 RESID 58 (M): CB 36.820 36.820 34.091 2.729 RESID 58 (M): H 7.690 7.690 7.794 -0.104 RESID 59 (T): N 114.180 114.180 114.695 -0.515 RESID 59 (T): HA 4.450 4.450 4.399 0.051 RESID 59 (T): C 175.170 175.170 175.656 -0.486 RESID 59 (T): CA 60.780 60.780 60.649 0.131 RESID 59 (T): CB 71.060 71.060 69.597 1.463 RESID 59 (T): H 8.940 8.940 8.150 0.790 RESID 60 (E): N 120.620 120.620 125.709 -5.089 RESID 60 (E): HA 4.010 4.010 3.710 0.300 RESID 60 (E): C 179.010 179.010 178.117 0.893 RESID 60 (E): CA 59.820 59.820 59.703 0.117 RESID 60 (E): CB 29.050 29.050 28.652 0.398 RESID 60 (E): H 8.850 8.850 8.905 -0.055 RESID 61 (A): N 121.080 121.080 122.523 -1.443 RESID 61 (A): HA 4.140 4.140 3.898 0.242 RESID 61 (A): C 180.350 180.350 179.947 0.403 RESID 61 (A): CA 55.090 55.090 55.283 -0.193 RESID 61 (A): CB 18.210 18.210 17.996 0.214 RESID 61 (A): H 8.370 8.370 8.436 -0.066 RESID 62 (E): N 118.890 118.890 118.699 0.191 RESID 62 (E): HA 4.000 4.000 3.540 0.460 RESID 62 (E): C 179.690 179.690 178.547 1.143 RESID 62 (E): CA 58.990 58.990 58.392 0.598 RESID 62 (E): CB 30.310 30.310 28.412 1.898 RESID 62 (E): H 7.680 7.680 7.708 -0.028 RESID 63 (I): N 122.340 122.340 119.860 2.480 RESID 63 (I): HA 3.570 3.570 3.240 0.330 RESID 63 (I): C 177.260 177.260 178.343 -1.083 RESID 63 (I): CA 65.890 65.890 64.698 1.192 RESID 63 (I): CB 37.980 37.980 37.014 0.966 RESID 63 (I): H 8.420 8.420 7.660 0.760 RESID 64 (T): N 116.970 116.970 115.783 1.187 RESID 64 (T): HA 3.940 3.940 4.006 -0.066 RESID 64 (T): C 176.520 176.520 176.872 -0.352 RESID 64 (T): CA 67.060 67.060 67.242 -0.182 RESID 64 (T): CB 68.750 68.750 68.391 0.359 RESID 64 (T): H 8.310 8.310 8.510 -0.200 RESID 65 (E): N 120.760 120.760 120.141 0.619 RESID 65 (E): HA 4.030 4.030 4.233 -0.203 RESID 65 (E): C 175.830 175.830 178.905 -3.075 RESID 65 (E): CA 59.500 59.500 58.974 0.526 RESID 65 (E): CB 29.770 29.770 29.417 0.353 RESID 65 (E): H 7.970 7.970 8.559 -0.589 RESID 66 (F): N 120.940 120.940 118.126 2.814 RESID 66 (F): HA 4.240 4.240 4.367 -0.127 RESID 66 (F): C 177.330 177.330 176.731 0.599 RESID 66 (F): CA 61.200 61.200 58.464 2.736 RESID 66 (F): CB 38.530 38.530 39.001 -0.471 RESID 66 (F): H 8.100 8.100 7.836 0.264 RESID 67 (F): N 118.110 118.110 118.887 -0.777 RESID 67 (F): HA 3.950 3.950 4.494 -0.544 RESID 67 (F): C 178.090 178.090 177.844 0.246 RESID 67 (F): CA 61.200 61.200 59.579 1.621 RESID 67 (F): CB 38.250 38.250 38.858 -0.609 RESID 67 (F): H 8.380 8.380 8.578 -0.198 RESID 68 (E): N 119.650 119.650 118.273 1.377 RESID 68 (E): HA 4.010 4.010 4.325 -0.315 RESID 68 (E): C 177.910 177.910 177.376 0.534 RESID 68 (E): CA 59.240 59.240 58.394 0.846 RESID 68 (E): CB 29.370 29.370 29.741 -0.371 RESID 68 (E): H 8.230 8.230 8.278 -0.048 RESID 69 (A): N 119.090 119.090 120.792 -1.702 RESID 69 (A): HA 4.180 4.180 4.234 -0.054 RESID 69 (A): C 179.030 179.030 178.287 0.743 RESID 69 (A): CA 53.600 53.600 53.892 -0.292 RESID 69 (A): CB 18.780 18.780 18.595 0.185 RESID 69 (A): H 7.340 7.340 7.674 -0.334 RESID 70 (A): N 118.670 118.670 119.370 -0.700 RESID 70 (A): HA 4.020 4.020 4.378 -0.358 RESID 70 (A): C 176.820 176.820 176.493 0.327 RESID 70 (A): CA 53.090 53.090 52.442 0.648 RESID 70 (A): CB 19.610 19.610 20.581 -0.971 RESID 70 (A): H 8.050 8.050 7.833 0.217 RESID 71 (D): N 116.780 116.780 118.324 -1.544 RESID 71 (D): HA 5.220 5.220 5.160 0.060 RESID 71 (D): CA 52.150 52.150 50.462 1.688 RESID 71 (D): CB 40.910 40.910 42.957 -2.047 RESID 71 (D): H 8.010 8.010 7.599 0.411 RESID 72 (P): HA 4.470 4.470 4.443 0.027 RESID 72 (P): C 177.970 177.970 177.490 0.480 RESID 72 (P): CA 64.910 64.910 64.497 0.413 RESID 72 (P): CB 31.880 31.880 32.440 -0.560 RESID 73 (N): N 114.930 114.930 116.724 -1.794 RESID 73 (N): HA 4.880 4.880 4.551 0.329 RESID 73 (N): C 174.880 174.880 174.943 -0.063 RESID 73 (N): CA 52.840 52.840 53.980 -1.140 RESID 73 (N): CB 38.380 38.380 38.744 -0.364 RESID 73 (N): H 9.030 9.030 8.483 0.547 RESID 74 (N): N 118.340 118.340 111.733 6.607 RESID 74 (N): HA 4.360 4.360 4.582 -0.222 RESID 74 (N): CA 54.590 54.590 54.119 0.471 RESID 74 (N): CB 37.160 37.160 36.131 1.029 RESID 74 (N): H 8.320 8.320 8.381 -0.061 RESID 75 (T): N 113.450 113.450 114.374 -0.924 RESID 75 (T): HA 4.210 4.210 4.237 -0.027 RESID 75 (T): CA 63.410 63.410 64.124 -0.714 RESID 75 (T): CB 70.540 70.540 69.521 1.019 RESID 75 (T): H 9.870 9.870 8.213 1.657 RESID 76 (G): N 111.810 111.810 108.031 3.779 RESID 76 (G): C 173.670 173.670 172.937 0.733 RESID 76 (G): CA 45.120 45.120 44.708 0.412 RESID 76 (G): H 10.250 10.250 8.153 2.097 RESID 77 (F): N 120.560 120.560 118.824 1.736 RESID 77 (F): HA 5.150 5.150 4.844 0.306 RESID 77 (F): CA 57.180 57.180 56.875 0.305 RESID 77 (F): CB 43.500 43.500 42.486 1.014 RESID 77 (F): H 8.110 8.110 7.651 0.459 RESID 78 (I): N 116.410 116.410 120.131 -3.721 RESID 78 (I): HA 4.390 4.390 4.332 0.058 RESID 78 (I): C 174.770 174.770 174.610 0.160 RESID 78 (I): CA 59.190 59.190 59.863 -0.673 RESID 78 (I): CB 41.180 41.180 41.745 -0.565 RESID 78 (I): H 8.930 8.930 8.206 0.724 RESID 79 (D): N 125.220 125.220 126.056 -0.836 RESID 79 (D): HA 4.500 4.500 4.986 -0.486 RESID 79 (D): C 176.490 176.490 177.220 -0.730 RESID 79 (D): CA 53.310 53.310 54.639 -1.329 RESID 79 (D): CB 41.370 41.370 41.044 0.326 RESID 79 (D): H 8.610 8.610 8.924 -0.314 RESID 80 (Y): N 125.760 125.760 129.148 -3.388 RESID 80 (Y): HA 3.990 3.990 4.097 -0.107 RESID 80 (Y): C 177.140 177.140 176.807 0.333 RESID 80 (Y): CA 61.580 61.580 61.691 -0.111 RESID 80 (Y): CB 38.890 38.890 38.442 0.448 RESID 80 (Y): H 8.460 8.460 8.933 -0.473 RESID 81 (K): N 118.320 118.320 118.002 0.318 RESID 81 (K): HA 3.900 3.900 3.839 0.061 RESID 81 (K): C 179.090 179.090 178.851 0.239 RESID 81 (K): CA 59.580 59.580 59.568 0.012 RESID 81 (K): CB 31.760 31.760 31.763 -0.003 RESID 81 (K): H 8.410 8.410 8.483 -0.073 RESID 82 (A): N 122.050 122.050 121.614 0.436 RESID 82 (A): HA 4.130 4.130 4.188 -0.058 RESID 82 (A): C 179.740 179.740 179.492 0.248 RESID 82 (A): CA 54.520 54.520 54.777 -0.257 RESID 82 (A): CB 18.540 18.540 18.328 0.212 RESID 82 (A): H 7.770 7.770 8.129 -0.359 RESID 83 (F): N 117.810 117.810 116.883 0.927 RESID 83 (F): HA 4.290 4.290 4.408 -0.118 RESID 83 (F): C 176.460 176.460 177.709 -1.249 RESID 83 (F): CA 60.030 60.030 59.822 0.208 RESID 83 (F): CB 39.520 39.520 40.062 -0.541 RESID 83 (F): H 7.780 7.780 7.589 0.191 RESID 84 (A): N 121.530 121.530 122.617 -1.087 RESID 84 (A): HA 3.660 3.660 4.120 -0.460 RESID 84 (A): C 179.010 179.010 179.131 -0.121 RESID 84 (A): CA 55.030 55.030 54.239 0.791 RESID 84 (A): CB 18.130 18.130 17.838 0.292 RESID 84 (A): H 8.290 8.290 8.559 -0.269 RESID 85 (A): N 117.720 117.720 121.229 -3.509 RESID 85 (A): HA 4.080 4.080 4.345 -0.265 RESID 85 (A): C 179.570 179.570 178.391 1.179 RESID 85 (A): CA 54.370 54.370 54.154 0.216 RESID 85 (A): CB 18.290 18.290 18.457 -0.167 RESID 85 (A): H 7.700 7.700 8.351 -0.651 RESID 86 (M): N 116.570 116.570 115.044 1.526 RESID 86 (M): HA 4.160 4.160 4.154 0.006 RESID 86 (M): C 177.360 177.360 176.893 0.467 RESID 86 (M): CA 57.380 57.380 56.754 0.626 RESID 86 (M): CB 32.720 32.720 32.559 0.161 RESID 86 (M): H 7.560 7.560 7.331 0.229 RESID 87 (L): N 119.090 119.090 115.813 3.277 RESID 87 (L): HA 3.970 3.970 4.131 -0.161 RESID 87 (L): C 177.420 177.420 176.397 1.023 RESID 87 (L): CA 56.290 56.290 55.103 1.187 RESID 87 (L): CB 42.280 42.280 42.246 0.034 RESID 87 (L): H 7.570 7.570 7.255 0.315 RESID 88 (Y): N 117.060 117.060 116.031 1.029 RESID 88 (Y): HA 4.590 4.590 4.664 -0.074 RESID 88 (Y): C 175.870 175.870 174.669 1.201 RESID 88 (Y): CA 57.840 57.840 55.105 2.735 RESID 88 (Y): CB 38.640 38.640 38.118 0.522 RESID 88 (Y): H 7.740 7.740 7.198 0.542 RESID 89 (S): N 115.980 115.980 117.269 -1.289 RESID 89 (S): HA 4.440 4.440 4.616 -0.176 RESID 89 (S): C 174.460 174.460 175.198 -0.738 RESID 89 (S): CA 58.350 58.350 58.743 -0.393 RESID 89 (S): CB 63.990 63.990 62.775 1.215 RESID 89 (S): H 7.880 7.880 7.790 0.090 RESID 90 (V): N 120.910 120.910 123.684 -2.774 RESID 90 (V): HA 4.140 4.140 4.220 -0.080 RESID 90 (V): C 175.720 175.720 175.206 0.514 RESID 90 (V): CA 62.270 62.270 61.660 0.610 RESID 90 (V): CB 32.840 32.840 32.639 0.201 RESID 90 (V): H 8.020 8.020 7.841 0.179 RESID 91 (D): N 123.620 123.620 121.640 1.980 RESID 91 (D): HA 4.630 4.630 4.521 0.109 RESID 91 (D): C 176.000 176.000 176.668 -0.668 RESID 91 (D): CA 54.510 54.510 55.418 -0.908 RESID 91 (D): CB 41.440 41.440 41.559 -0.119 RESID 91 (D): H 8.310 8.310 7.684 0.626 RESID 92 (E): N 122.170 122.170 123.534 -1.364 RESID 92 (E): HA 4.360 4.360 4.199 0.161 RESID 92 (E): C 175.660 175.660 176.534 -0.874 RESID 92 (E): CA 56.490 56.490 57.783 -1.293 RESID 92 (E): CB 32.850 32.850 29.991 2.859 RESID 92 (E): H 8.320 8.320 8.914 -0.594 N HA C CA CB H RESID 11 (S): -2.974 -0.104 -0.102 0.255 1.183 -0.285 RESID 12 (S): -2.886 0.103 0.666 0.331 0.559 0.589 RESID 13 (G): -0.626 ----- -0.925 0.384 ----- 0.134 RESID 14 (L): -2.264 -0.263 0.297 -0.907 0.202 -0.305 RESID 15 (V): 8.998 -0.073 ----- -0.175 0.416 0.607 RESID 16 (P): ----- 0.026 -0.995 -2.166 0.092 ----- RESID 17 (R): 3.395 -0.038 -0.654 -0.113 0.385 0.021 RESID 18 (G): 4.499 ----- 0.442 0.646 ----- 0.449 RESID 19 (S): 1.683 -0.104 0.724 0.083 -0.027 0.088 RESID 20 (H): -1.613 -0.017 0.592 -0.036 -0.544 0.330 RESID 21 (M): -1.039 -0.223 -0.288 0.106 -0.453 -0.305 RESID 22 (S): 1.390 -0.098 0.129 -0.540 0.579 -0.271 RESID 23 (D): 1.968 -0.247 -0.750 0.593 -0.178 0.222 RESID 24 (E): 1.431 0.028 -0.284 -0.340 0.432 -0.013 RESID 25 (K): 2.826 -0.157 -0.926 0.135 -0.192 0.089 RESID 26 (T): -1.026 -0.088 -1.224 -1.129 0.518 0.529 RESID 27 (Q): -1.649 0.049 0.000 -0.961 0.600 0.352 RESID 28 (L): 3.392 -0.201 -0.092 1.874 -0.309 0.441 RESID 29 (I): 0.315 -0.352 -0.567 -0.304 1.242 -0.040 RESID 30 (E): 1.636 -0.383 1.134 0.122 0.819 0.171 RESID 31 (A): 1.409 -0.170 0.012 0.351 -0.623 0.436 RESID 32 (F): -0.258 0.149 -0.443 -2.004 1.123 0.570 RESID 33 (Y): 3.535 -0.523 -0.044 1.094 1.665 0.077 RESID 34 (N): -0.118 -0.280 1.341 -0.393 -1.164 0.081 RESID 35 (F): 1.263 -0.051 2.884 0.910 -0.254 -0.010 RESID 36 (D): 2.272 -0.013 -0.049 0.546 0.452 0.133 RESID 37 (G): -1.098 ----- -0.255 0.953 ----- -0.392 RESID 38 (D): 1.795 0.270 ----- -0.638 1.598 -0.003 RESID 39 (Y): -1.102 -0.085 -0.048 -0.819 -0.297 -0.305 RESID 40 (D): 5.744 0.062 0.160 0.721 -0.162 0.422 RESID 41 (G): 3.502 ----- -0.770 1.216 ----- -0.253 RESID 42 (F): -1.692 0.795 0.227 -1.422 1.909 0.699 RESID 43 (V): -7.122 0.313 0.503 0.138 -1.436 0.416 RESID 44 (S): -1.694 0.265 0.391 -0.137 0.313 0.758 RESID 45 (V): -0.208 0.328 -0.174 -0.401 0.521 -0.069 RESID 46 (E): 0.198 0.275 0.323 -0.010 0.370 1.066 RESID 47 (E): 2.197 -0.019 0.390 0.529 0.362 -0.238 RESID 48 (F): -0.111 0.064 -0.426 0.725 0.329 0.484 RESID 49 (R): -0.342 -0.234 -0.622 1.617 1.361 0.193 RESID 50 (G): -0.846 ----- -1.077 -0.193 ----- -0.671 RESID 51 (I): 1.288 -0.085 1.766 0.539 0.111 0.301 RESID 52 (I): -0.692 -0.296 ----- 1.773 0.982 -0.167 RESID 53 (R): -1.367 0.064 0.200 0.593 -0.848 -0.532 RESID 54 (D): 0.614 -0.242 1.188 1.300 -0.763 0.042 RESID 55 (G): -2.331 ----- -0.390 0.692 ----- 0.402 RESID 56 (L): 0.747 -0.054 ----- 0.779 0.688 0.265 RESID 57 (P): ----- 0.111 0.316 -0.082 0.570 ----- RESID 58 (M): 0.589 0.203 0.545 -0.007 2.729 -0.104 RESID 59 (T): -0.515 0.051 -0.486 0.131 1.463 0.790 RESID 60 (E): -5.089 0.300 0.893 0.117 0.398 -0.055 RESID 61 (A): -1.443 0.242 0.403 -0.193 0.214 -0.066 RESID 62 (E): 0.191 0.460 1.143 0.598 1.898 -0.028 RESID 63 (I): 2.480 0.330 -1.083 1.192 0.966 0.760 RESID 64 (T): 1.187 -0.066 -0.352 -0.182 0.359 -0.200 RESID 65 (E): 0.619 -0.203 -3.075 0.526 0.353 -0.589 RESID 66 (F): 2.814 -0.127 0.599 2.736 -0.471 0.264 RESID 67 (F): -0.777 -0.544 0.246 1.621 -0.609 -0.198 RESID 68 (E): 1.377 -0.315 0.534 0.846 -0.371 -0.048 RESID 69 (A): -1.702 -0.054 0.743 -0.292 0.185 -0.334 RESID 70 (A): -0.700 -0.358 0.327 0.648 -0.971 0.217 RESID 71 (D): -1.544 0.060 ----- 1.688 -2.047 0.411 RESID 72 (P): ----- 0.027 0.480 0.413 -0.560 ----- RESID 73 (N): -1.794 0.329 -0.063 -1.140 -0.364 0.547 RESID 74 (N): 6.607 -0.222 ----- 0.471 1.029 -0.061 RESID 75 (T): -0.924 -0.027 ----- -0.714 1.019 1.657 RESID 76 (G): 3.779 ----- 0.733 0.412 ----- 2.097 RESID 77 (F): 1.736 0.306 ----- 0.305 1.014 0.459 RESID 78 (I): -3.721 0.058 0.160 -0.673 -0.565 0.724 RESID 79 (D): -0.836 -0.486 -0.730 -1.329 0.326 -0.314 RESID 80 (Y): -3.388 -0.107 0.333 -0.111 0.448 -0.473 RESID 81 (K): 0.318 0.061 0.239 0.012 -0.003 -0.073 RESID 82 (A): 0.436 -0.058 0.248 -0.257 0.212 -0.359 RESID 83 (F): 0.927 -0.118 -1.249 0.208 -0.541 0.191 RESID 84 (A): -1.087 -0.460 -0.121 0.791 0.292 -0.269 RESID 85 (A): -3.509 -0.265 1.179 0.216 -0.167 -0.651 RESID 86 (M): 1.526 0.006 0.467 0.626 0.161 0.229 RESID 87 (L): 3.277 -0.161 1.023 1.187 0.034 0.315 RESID 88 (Y): 1.029 -0.074 1.201 2.735 0.522 0.542 RESID 89 (S): -1.289 -0.176 -0.738 -0.393 1.215 0.090 RESID 90 (V): -2.774 -0.080 0.514 0.610 0.201 0.179 RESID 91 (D): 1.980 0.109 -0.668 -0.908 -0.119 0.626 RESID 92 (E): -1.364 0.161 -0.874 -1.293 2.859 -0.594 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 79 Average Difference: -0.272 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 89 Average Difference: 0.015 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 75 Average Difference: -0.093 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 82 Average Difference: -0.205 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 75 Average Difference: -0.310 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 79 Average Difference: -0.154 +/- 0.473 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.366 1.674 RESID 11 (S): N 116.840 116.840 114.108 2.732 RESID 11 (S): HA 4.430 4.430 4.576 -0.146 RESID 11 (S): C 174.630 174.630 173.144 1.486 RESID 11 (S): CA 58.350 58.350 57.809 0.541 RESID 11 (S): CB 64.120 64.120 64.303 -0.183 RESID 11 (S): H 8.360 8.360 8.163 0.197 RESID 12 (S): N 118.030 118.030 116.432 1.598 RESID 12 (S): HA 4.440 4.440 4.250 0.190 RESID 12 (S): C 174.880 174.880 174.117 0.763 RESID 12 (S): CA 58.680 58.680 58.550 0.130 RESID 12 (S): CB 63.890 63.890 63.274 0.616 RESID 12 (S): H 8.490 8.490 8.429 0.061 RESID 13 (G): N 110.450 110.450 108.983 1.467 RESID 13 (G): C 173.790 173.790 173.294 0.496 RESID 13 (G): CA 45.460 45.460 45.019 0.441 RESID 13 (G): H 8.390 8.390 8.411 -0.021 RESID 14 (L): N 121.310 121.310 120.118 1.192 RESID 14 (L): HA 4.340 4.340 4.683 -0.343 RESID 14 (L): C 176.930 176.930 176.041 0.889 RESID 14 (L): CA 55.200 55.200 55.233 -0.033 RESID 14 (L): CB 42.600 42.600 42.210 0.390 RESID 14 (L): H 8.020 8.020 8.550 -0.530 RESID 15 (V): N 121.550 121.550 118.339 3.211 RESID 15 (V): HA 4.370 4.370 4.616 -0.246 RESID 15 (V): CA 59.720 59.720 58.930 0.790 RESID 15 (V): CB 32.770 32.770 31.208 1.562 RESID 15 (V): H 8.030 8.030 7.643 0.387 RESID 16 (P): HA 4.370 4.370 4.284 0.086 RESID 16 (P): C 176.720 176.720 176.994 -0.274 RESID 16 (P): CA 62.650 62.650 64.381 -1.731 RESID 16 (P): CB 32.240 32.240 32.045 0.195 RESID 17 (R): N 121.890 121.890 119.186 2.704 RESID 17 (R): HA 4.280 4.280 4.380 -0.100 RESID 17 (R): C 176.940 176.940 176.122 0.818 RESID 17 (R): CA 56.360 56.360 55.608 0.752 RESID 17 (R): CB 31.050 31.050 30.498 0.552 RESID 17 (R): H 8.450 8.450 7.816 0.634 RESID 18 (G): N 110.160 110.160 110.836 -0.676 RESID 18 (G): C 174.110 174.110 174.049 0.061 RESID 18 (G): CA 45.390 45.390 44.890 0.500 RESID 18 (G): H 8.480 8.480 8.495 -0.015 RESID 19 (S): N 115.500 115.500 116.394 -0.894 RESID 19 (S): HA 4.400 4.400 4.595 -0.195 RESID 19 (S): C 174.380 174.380 174.295 0.085 RESID 19 (S): CA 58.610 58.610 57.392 1.218 RESID 19 (S): CB 63.830 63.830 62.882 0.948 RESID 19 (S): H 8.210 8.210 8.065 0.145 RESID 20 (H): N 120.770 120.770 121.722 -0.952 RESID 20 (H): HA 4.610 4.610 4.718 -0.108 RESID 20 (H): C 174.870 174.870 174.352 0.518 RESID 20 (H): CA 56.130 56.130 55.391 0.739 RESID 20 (H): CB 29.710 29.710 29.502 0.208 RESID 20 (H): H 8.590 8.590 8.406 0.184 RESID 21 (M): N 121.440 121.440 119.558 1.882 RESID 21 (M): HA 4.470 4.470 4.554 -0.084 RESID 21 (M): C 176.030 176.030 176.678 -0.648 RESID 21 (M): CA 55.490 55.490 54.408 1.082 RESID 21 (M): CB 33.170 33.170 34.376 -1.206 RESID 21 (M): H 8.310 8.310 7.539 0.771 RESID 22 (S): N 116.860 116.860 116.245 0.615 RESID 22 (S): HA 4.430 4.430 4.608 -0.178 RESID 22 (S): C 174.630 174.630 174.597 0.033 RESID 22 (S): CA 58.410 58.410 59.019 -0.609 RESID 22 (S): CB 64.030 64.030 63.487 0.543 RESID 22 (S): H 8.340 8.340 8.537 -0.197 RESID 23 (D): N 122.660 122.660 120.802 1.858 RESID 23 (D): HA 4.550 4.550 4.708 -0.158 RESID 23 (D): C 176.860 176.860 177.664 -0.804 RESID 23 (D): CA 55.330 55.330 54.930 0.400 RESID 23 (D): CB 41.000 41.000 40.917 0.083 RESID 23 (D): H 8.540 8.540 8.348 0.192 RESID 24 (E): N 120.400 120.400 119.927 0.473 RESID 24 (E): HA 4.140 4.140 4.099 0.041 RESID 24 (E): C 177.540 177.540 177.208 0.332 RESID 24 (E): CA 58.360 58.360 58.500 -0.140 RESID 24 (E): CB 29.750 29.750 29.116 0.634 RESID 24 (E): H 8.610 8.610 8.143 0.467 RESID 25 (K): N 120.390 120.390 119.445 0.945 RESID 25 (K): HA 4.190 4.190 4.183 0.007 RESID 25 (K): C 177.490 177.490 178.089 -0.599 RESID 25 (K): CA 58.110 58.110 58.769 -0.659 RESID 25 (K): CB 32.490 32.490 32.453 0.037 RESID 25 (K): H 8.210 8.210 8.096 0.114 RESID 26 (T): N 114.880 114.880 115.909 -1.029 RESID 26 (T): HA 4.040 4.040 4.008 0.032 RESID 26 (T): C 175.430 175.430 176.773 -1.343 RESID 26 (T): CA 64.620 64.620 66.027 -1.407 RESID 26 (T): CB 69.110 69.110 68.367 0.743 RESID 26 (T): H 8.080 8.080 7.399 0.681 RESID 27 (Q): N 120.940 120.940 122.116 -1.176 RESID 27 (Q): HA 4.190 4.190 4.112 0.078 RESID 27 (Q): C 177.280 177.280 177.184 0.096 RESID 27 (Q): CA 57.550 57.550 58.467 -0.917 RESID 27 (Q): CB 29.090 29.090 28.648 0.443 RESID 27 (Q): H 8.240 8.240 7.938 0.302 RESID 28 (L): N 121.860 121.860 119.799 2.061 RESID 28 (L): HA 4.170 4.170 4.413 -0.243 RESID 28 (L): C 177.750 177.750 177.847 -0.097 RESID 28 (L): CA 57.080 57.080 55.878 1.202 RESID 28 (L): CB 42.270 42.270 42.237 0.033 RESID 28 (L): H 7.950 7.950 8.059 -0.109 RESID 29 (I): N 119.260 119.260 118.493 0.767 RESID 29 (I): HA 3.900 3.900 3.930 -0.030 RESID 29 (I): C 177.140 177.140 177.518 -0.378 RESID 29 (I): CA 63.300 63.300 63.077 0.223 RESID 29 (I): CB 38.280 38.280 36.863 1.417 RESID 29 (I): H 7.950 7.950 7.795 0.155 RESID 30 (E): N 120.500 120.500 119.785 0.715 RESID 30 (E): HA 4.050 4.050 4.311 -0.261 RESID 30 (E): C 177.560 177.560 176.778 0.782 RESID 30 (E): CA 58.090 58.090 58.080 0.010 RESID 30 (E): CB 29.590 29.590 28.931 0.659 RESID 30 (E): H 8.220 8.220 8.108 0.112 RESID 31 (A): N 121.550 121.550 121.747 -0.197 RESID 31 (A): HA 4.150 4.150 4.401 -0.251 RESID 31 (A): C 178.550 178.550 178.318 0.232 RESID 31 (A): CA 53.800 53.800 53.703 0.097 RESID 31 (A): CB 18.630 18.630 19.319 -0.689 RESID 31 (A): H 7.890 7.890 8.002 -0.112 RESID 32 (F): N 117.240 117.240 119.586 -2.346 RESID 32 (F): HA 4.300 4.300 4.270 0.030 RESID 32 (F): C 176.210 176.210 176.459 -0.249 RESID 32 (F): CA 59.340 59.340 61.619 -2.279 RESID 32 (F): CB 39.750 39.750 39.658 0.092 RESID 32 (F): H 7.930 7.930 7.807 0.123 RESID 33 (Y): N 119.050 119.050 116.872 2.178 RESID 33 (Y): HA 4.330 4.330 4.680 -0.350 RESID 33 (Y): C 175.680 175.680 175.489 0.191 RESID 33 (Y): CA 58.920 58.920 58.272 0.648 RESID 33 (Y): CB 38.540 38.540 37.418 1.122 RESID 33 (Y): H 7.950 7.950 8.322 -0.372 RESID 34 (N): N 118.390 118.390 118.834 -0.444 RESID 34 (N): HA 4.630 4.630 4.820 -0.190 RESID 34 (N): C 174.810 174.810 174.149 0.661 RESID 34 (N): CA 53.150 53.150 53.709 -0.559 RESID 34 (N): CB 38.980 38.980 39.998 -1.018 RESID 34 (N): H 7.960 7.960 7.843 0.117 RESID 35 (F): N 120.670 120.670 120.726 -0.056 RESID 35 (F): HA 4.450 4.450 4.455 -0.005 RESID 35 (F): C 175.310 175.310 172.755 2.555 RESID 35 (F): CA 58.320 58.320 58.701 -0.381 RESID 35 (F): CB 39.420 39.420 39.583 -0.163 RESID 35 (F): H 7.830 7.830 7.935 -0.105 RESID 36 (D): N 122.400 122.400 125.821 -3.421 RESID 36 (D): HA 4.590 4.590 4.330 0.260 RESID 36 (D): C 176.150 176.150 175.637 0.513 RESID 36 (D): CA 54.070 54.070 54.413 -0.343 RESID 36 (D): CB 41.320 41.320 41.370 -0.050 RESID 36 (D): H 8.180 8.180 8.096 0.084 RESID 37 (G): N 108.560 108.560 108.818 -0.258 RESID 37 (G): C 173.660 173.660 174.167 -0.507 RESID 37 (G): CA 45.610 45.610 44.763 0.847 RESID 37 (G): H 7.680 7.680 7.547 0.133 RESID 38 (D): N 120.010 120.010 117.208 2.802 RESID 38 (D): HA 4.600 4.600 4.273 0.327 RESID 38 (D): CA 54.260 54.260 54.354 -0.094 RESID 38 (D): CB 41.450 41.450 40.053 1.397 RESID 38 (D): H 8.220 8.220 8.171 0.049 RESID 39 (Y): N 121.030 121.030 119.173 1.857 RESID 39 (Y): HA 4.390 4.390 4.292 0.098 RESID 39 (Y): C 175.290 175.290 176.356 -1.066 RESID 39 (Y): CA 58.200 58.200 58.995 -0.795 RESID 39 (Y): CB 39.170 39.170 39.475 -0.305 RESID 39 (Y): H 8.090 8.090 7.711 0.379 RESID 40 (D): N 122.020 122.020 120.907 1.113 RESID 40 (D): HA 4.600 4.600 4.568 0.032 RESID 40 (D): C 175.970 175.970 176.389 -0.419 RESID 40 (D): CA 54.220 54.220 53.654 0.566 RESID 40 (D): CB 41.520 41.520 40.277 1.243 RESID 40 (D): H 8.200 8.200 7.981 0.219 RESID 41 (G): N 108.330 108.330 107.618 0.712 RESID 41 (G): C 173.000 173.000 172.688 0.312 RESID 41 (G): CA 45.420 45.420 45.346 0.074 RESID 41 (G): H 7.830 7.830 8.136 -0.306 RESID 42 (F): N 118.600 118.600 118.293 0.307 RESID 42 (F): HA 5.260 5.260 4.925 0.335 RESID 42 (F): C 175.660 175.660 173.980 1.680 RESID 42 (F): CA 57.160 57.160 57.257 -0.097 RESID 42 (F): CB 41.170 41.170 42.404 -1.234 RESID 42 (F): H 8.150 8.150 7.629 0.521 RESID 43 (V): N 119.180 119.180 124.727 -5.547 RESID 43 (V): HA 4.670 4.670 4.446 0.224 RESID 43 (V): C 175.110 175.110 174.387 0.723 RESID 43 (V): CA 60.620 60.620 59.763 0.857 RESID 43 (V): CB 32.880 32.880 35.316 -2.436 RESID 43 (V): H 9.070 9.070 8.812 0.258 RESID 44 (S): N 121.380 121.380 123.329 -1.949 RESID 44 (S): HA 4.570 4.570 4.749 -0.179 RESID 44 (S): C 175.660 175.660 175.507 0.153 RESID 44 (S): CA 57.720 57.720 57.869 -0.149 RESID 44 (S): CB 63.690 63.690 64.344 -0.654 RESID 44 (S): H 9.140 9.140 8.542 0.598 RESID 45 (V): N 122.720 122.720 122.183 0.537 RESID 45 (V): HA 3.500 3.500 3.342 0.158 RESID 45 (V): C 177.240 177.240 177.583 -0.343 RESID 45 (V): CA 66.270 66.270 66.694 -0.424 RESID 45 (V): CB 31.450 31.450 30.990 0.460 RESID 45 (V): H 8.140 8.140 8.590 -0.450 RESID 46 (E): N 118.990 118.990 119.070 -0.080 RESID 46 (E): HA 3.980 3.980 3.891 0.089 RESID 46 (E): C 179.460 179.460 179.140 0.320 RESID 46 (E): CA 59.560 59.560 59.636 -0.076 RESID 46 (E): CB 29.160 29.160 29.089 0.071 RESID 46 (E): H 8.230 8.230 7.562 0.668 RESID 47 (E): N 120.120 120.120 117.715 2.405 RESID 47 (E): HA 4.080 4.080 4.287 -0.207 RESID 47 (E): C 179.170 179.170 178.607 0.563 RESID 47 (E): CA 58.890 58.890 57.648 1.242 RESID 47 (E): CB 29.820 29.820 29.335 0.485 RESID 47 (E): H 7.880 7.880 8.221 -0.341 RESID 48 (F): N 120.830 120.830 122.116 -1.286 RESID 48 (F): HA 4.190 4.190 4.150 0.040 RESID 48 (F): C 176.920 176.920 177.373 -0.453 RESID 48 (F): CA 60.870 60.870 60.589 0.281 RESID 48 (F): CB 39.260 39.260 38.823 0.437 RESID 48 (F): H 8.600 8.600 8.285 0.315 RESID 49 (R): N 118.470 118.470 119.001 -0.531 RESID 49 (R): HA 3.860 3.860 4.129 -0.269 RESID 49 (R): C 178.090 178.090 178.801 -0.711 RESID 49 (R): CA 60.070 60.070 60.388 -0.318 RESID 49 (R): CB 30.140 30.140 29.747 0.393 RESID 49 (R): H 8.650 8.650 8.908 -0.258 RESID 50 (G): N 105.080 105.080 105.216 -0.136 RESID 50 (G): C 175.090 175.090 175.449 -0.359 RESID 50 (G): CA 46.680 46.680 46.728 -0.048 RESID 50 (G): H 7.620 7.620 8.443 -0.823 RESID 51 (I): N 121.440 121.440 120.065 1.375 RESID 51 (I): HA 3.830 3.830 4.239 -0.409 RESID 51 (I): C 178.300 178.300 176.790 1.510 RESID 51 (I): CA 63.840 63.840 63.041 0.799 RESID 51 (I): CB 38.310 38.310 38.912 -0.602 RESID 51 (I): H 7.470 7.470 7.564 -0.094 RESID 52 (I): N 118.930 118.930 120.053 -1.123 RESID 52 (I): HA 3.740 3.740 4.146 -0.406 RESID 52 (I): CA 63.760 63.760 62.416 1.345 RESID 52 (I): CB 38.030 38.030 37.056 0.974 RESID 52 (I): H 7.790 7.790 8.272 -0.482 RESID 53 (R): N 120.140 120.140 121.916 -1.776 RESID 53 (R): HA 4.090 4.090 3.948 0.142 RESID 53 (R): C 177.380 177.380 176.922 0.458 RESID 53 (R): CA 60.110 60.110 59.953 0.157 RESID 53 (R): CB 29.580 29.580 30.350 -0.770 RESID 53 (R): H 7.930 7.930 8.514 -0.584 RESID 54 (D): N 117.500 117.500 116.553 0.947 RESID 54 (D): HA 4.600 4.600 4.699 -0.099 RESID 54 (D): C 176.930 176.930 176.090 0.840 RESID 54 (D): CA 55.540 55.540 53.980 1.560 RESID 54 (D): CB 41.100 41.100 40.595 0.505 RESID 54 (D): H 7.870 7.870 8.286 -0.416 RESID 55 (G): N 106.370 106.370 107.643 -1.273 RESID 55 (G): C 173.460 173.460 173.860 -0.400 RESID 55 (G): CA 46.000 46.000 45.306 0.694 RESID 55 (G): H 7.880 7.880 7.453 0.427 RESID 56 (L): N 122.630 122.630 124.203 -1.573 RESID 56 (L): HA 4.770 4.770 4.788 -0.018 RESID 56 (L): CA 52.490 52.490 52.560 -0.070 RESID 56 (L): CB 43.120 43.120 42.079 1.041 RESID 56 (L): H 8.220 8.220 7.831 0.389 RESID 57 (P): HA 4.580 4.580 4.472 0.108 RESID 57 (P): C 176.150 176.150 175.602 0.548 RESID 57 (P): CA 62.420 62.420 62.793 -0.373 RESID 57 (P): CB 30.740 30.740 31.744 -1.004 RESID 58 (M): N 121.810 121.810 125.070 -3.260 RESID 58 (M): HA 4.630 4.630 4.725 -0.095 RESID 58 (M): C 176.150 176.150 174.945 1.205 RESID 58 (M): CA 55.560 55.560 54.220 1.340 RESID 58 (M): CB 36.820 36.820 37.392 -0.572 RESID 58 (M): H 7.690 7.690 8.215 -0.525 RESID 59 (T): N 114.180 114.180 115.686 -1.506 RESID 59 (T): HA 4.450 4.450 4.458 -0.008 RESID 59 (T): C 175.170 175.170 175.858 -0.688 RESID 59 (T): CA 60.780 60.780 61.024 -0.244 RESID 59 (T): CB 71.060 71.060 69.721 1.339 RESID 59 (T): H 8.940 8.940 9.133 -0.193 RESID 60 (E): N 120.620 120.620 125.402 -4.782 RESID 60 (E): HA 4.010 4.010 3.694 0.316 RESID 60 (E): C 179.010 179.010 178.164 0.846 RESID 60 (E): CA 59.820 59.820 59.757 0.063 RESID 60 (E): CB 29.050 29.050 28.544 0.506 RESID 60 (E): H 8.850 8.850 8.911 -0.061 RESID 61 (A): N 121.080 121.080 122.275 -1.195 RESID 61 (A): HA 4.140 4.140 3.954 0.186 RESID 61 (A): C 180.350 180.350 179.836 0.514 RESID 61 (A): CA 55.090 55.090 55.053 0.037 RESID 61 (A): CB 18.210 18.210 17.704 0.506 RESID 61 (A): H 8.370 8.370 8.357 0.013 RESID 62 (E): N 118.890 118.890 118.942 -0.052 RESID 62 (E): HA 4.000 4.000 3.396 0.604 RESID 62 (E): C 179.690 179.690 178.562 1.128 RESID 62 (E): CA 58.990 58.990 58.551 0.439 RESID 62 (E): CB 30.310 30.310 28.879 1.431 RESID 62 (E): H 7.680 7.680 7.729 -0.049 RESID 63 (I): N 122.340 122.340 119.811 2.529 RESID 63 (I): HA 3.570 3.570 3.215 0.355 RESID 63 (I): C 177.260 177.260 178.107 -0.847 RESID 63 (I): CA 65.890 65.890 64.684 1.206 RESID 63 (I): CB 37.980 37.980 36.941 1.039 RESID 63 (I): H 8.420 8.420 7.474 0.946 RESID 64 (T): N 116.970 116.970 116.084 0.886 RESID 64 (T): HA 3.940 3.940 3.925 0.015 RESID 64 (T): C 176.520 176.520 177.063 -0.543 RESID 64 (T): CA 67.060 67.060 67.128 -0.068 RESID 64 (T): CB 68.750 68.750 68.299 0.452 RESID 64 (T): H 8.310 8.310 8.472 -0.162 RESID 65 (E): N 120.760 120.760 119.497 1.263 RESID 65 (E): HA 4.030 4.030 4.190 -0.160 RESID 65 (E): C 175.830 175.830 179.075 -3.245 RESID 65 (E): CA 59.500 59.500 59.013 0.487 RESID 65 (E): CB 29.770 29.770 29.390 0.380 RESID 65 (E): H 7.970 7.970 8.728 -0.758 RESID 66 (F): N 120.940 120.940 119.238 1.702 RESID 66 (F): HA 4.240 4.240 4.440 -0.200 RESID 66 (F): C 177.330 177.330 177.539 -0.209 RESID 66 (F): CA 61.200 61.200 58.593 2.607 RESID 66 (F): CB 38.530 38.530 38.880 -0.350 RESID 66 (F): H 8.100 8.100 7.871 0.229 RESID 67 (F): N 118.110 118.110 119.273 -1.163 RESID 67 (F): HA 3.950 3.950 4.398 -0.448 RESID 67 (F): C 178.090 178.090 177.285 0.805 RESID 67 (F): CA 61.200 61.200 59.005 2.195 RESID 67 (F): CB 38.250 38.250 38.503 -0.253 RESID 67 (F): H 8.380 8.380 8.617 -0.236 RESID 68 (E): N 119.650 119.650 116.971 2.679 RESID 68 (E): HA 4.010 4.010 4.340 -0.330 RESID 68 (E): C 177.910 177.910 176.978 0.932 RESID 68 (E): CA 59.240 59.240 57.749 1.491 RESID 68 (E): CB 29.370 29.370 30.017 -0.646 RESID 68 (E): H 8.230 8.230 8.049 0.181 RESID 69 (A): N 119.090 119.090 120.223 -1.133 RESID 69 (A): HA 4.180 4.180 4.416 -0.236 RESID 69 (A): C 179.030 179.030 178.403 0.627 RESID 69 (A): CA 53.600 53.600 53.447 0.153 RESID 69 (A): CB 18.780 18.780 18.697 0.083 RESID 69 (A): H 7.340 7.340 7.693 -0.353 RESID 70 (A): N 118.670 118.670 119.878 -1.208 RESID 70 (A): HA 4.020 4.020 4.268 -0.248 RESID 70 (A): C 176.820 176.820 176.436 0.384 RESID 70 (A): CA 53.090 53.090 52.684 0.406 RESID 70 (A): CB 19.610 19.610 20.259 -0.649 RESID 70 (A): H 8.050 8.050 7.768 0.282 RESID 71 (D): N 116.780 116.780 117.806 -1.026 RESID 71 (D): HA 5.220 5.220 5.012 0.208 RESID 71 (D): CA 52.150 52.150 50.587 1.562 RESID 71 (D): CB 40.910 40.910 43.003 -2.093 RESID 71 (D): H 8.010 8.010 7.536 0.474 RESID 72 (P): HA 4.470 4.470 4.404 0.066 RESID 72 (P): C 177.970 177.970 177.483 0.487 RESID 72 (P): CA 64.910 64.910 64.459 0.451 RESID 72 (P): CB 31.880 31.880 32.624 -0.744 RESID 73 (N): N 114.930 114.930 115.669 -0.739 RESID 73 (N): HA 4.880 4.880 4.669 0.211 RESID 73 (N): C 174.880 174.880 174.403 0.477 RESID 73 (N): CA 52.840 52.840 53.280 -0.440 RESID 73 (N): CB 38.380 38.380 38.580 -0.200 RESID 73 (N): H 9.030 9.030 8.204 0.826 RESID 74 (N): N 118.340 118.340 113.673 4.667 RESID 74 (N): HA 4.360 4.360 4.502 -0.142 RESID 74 (N): CA 54.590 54.590 53.981 0.609 RESID 74 (N): CB 37.160 37.160 37.000 0.160 RESID 74 (N): H 8.320 8.320 8.021 0.299 RESID 75 (T): N 113.450 113.450 115.746 -2.296 RESID 75 (T): HA 4.210 4.210 4.432 -0.222 RESID 75 (T): CA 63.410 63.410 60.722 2.688 RESID 75 (T): CB 70.540 70.540 67.530 3.010 RESID 75 (T): H 9.870 9.870 8.051 1.819 RESID 76 (G): N 111.810 111.810 109.673 2.137 RESID 76 (G): C 173.670 173.670 173.499 0.171 RESID 76 (G): CA 45.120 45.120 46.132 -1.012 RESID 76 (G): H 10.250 10.250 7.683 2.567 RESID 77 (F): N 120.560 120.560 118.805 1.755 RESID 77 (F): HA 5.150 5.150 5.043 0.107 RESID 77 (F): CA 57.180 57.180 55.901 1.279 RESID 77 (F): CB 43.500 43.500 41.656 1.844 RESID 77 (F): H 8.110 8.110 7.582 0.528 RESID 78 (I): N 116.410 116.410 125.117 -8.707 RESID 78 (I): HA 4.390 4.390 3.921 0.469 RESID 78 (I): C 174.770 174.770 174.194 0.576 RESID 78 (I): CA 59.190 59.190 59.715 -0.525 RESID 78 (I): CB 41.180 41.180 40.347 0.833 RESID 78 (I): H 8.930 8.930 7.793 1.137 RESID 79 (D): N 125.220 125.220 125.112 0.108 RESID 79 (D): HA 4.500 4.500 4.946 -0.446 RESID 79 (D): C 176.490 176.490 176.953 -0.463 RESID 79 (D): CA 53.310 53.310 52.379 0.931 RESID 79 (D): CB 41.370 41.370 40.672 0.698 RESID 79 (D): H 8.610 8.610 8.544 0.066 RESID 80 (Y): N 125.760 125.760 128.929 -3.169 RESID 80 (Y): HA 3.990 3.990 4.101 -0.111 RESID 80 (Y): C 177.140 177.140 176.693 0.447 RESID 80 (Y): CA 61.580 61.580 62.400 -0.820 RESID 80 (Y): CB 38.890 38.890 38.635 0.255 RESID 80 (Y): H 8.460 8.460 8.632 -0.172 RESID 81 (K): N 118.320 118.320 118.250 0.070 RESID 81 (K): HA 3.900 3.900 3.912 -0.012 RESID 81 (K): C 179.090 179.090 178.542 0.548 RESID 81 (K): CA 59.580 59.580 59.612 -0.032 RESID 81 (K): CB 31.760 31.760 31.585 0.175 RESID 81 (K): H 8.410 8.410 8.479 -0.069 RESID 82 (A): N 122.050 122.050 121.853 0.197 RESID 82 (A): HA 4.130 4.130 4.146 -0.016 RESID 82 (A): C 179.740 179.740 179.700 0.040 RESID 82 (A): CA 54.520 54.520 54.757 -0.237 RESID 82 (A): CB 18.540 18.540 18.130 0.410 RESID 82 (A): H 7.770 7.770 8.023 -0.253 RESID 83 (F): N 117.810 117.810 116.936 0.874 RESID 83 (F): HA 4.290 4.290 4.404 -0.114 RESID 83 (F): C 176.460 176.460 176.415 0.045 RESID 83 (F): CA 60.030 60.030 59.614 0.416 RESID 83 (F): CB 39.520 39.520 39.760 -0.240 RESID 83 (F): H 7.780 7.780 7.884 -0.104 RESID 84 (A): N 121.530 121.530 121.556 -0.026 RESID 84 (A): HA 3.660 3.660 4.076 -0.416 RESID 84 (A): C 179.010 179.010 179.369 -0.359 RESID 84 (A): CA 55.030 55.030 54.071 0.959 RESID 84 (A): CB 18.130 18.130 18.297 -0.167 RESID 84 (A): H 8.290 8.290 8.205 0.085 RESID 85 (A): N 117.720 117.720 121.540 -3.820 RESID 85 (A): HA 4.080 4.080 4.292 -0.212 RESID 85 (A): C 179.570 179.570 178.217 1.353 RESID 85 (A): CA 54.370 54.370 54.238 0.132 RESID 85 (A): CB 18.290 18.290 18.327 -0.037 RESID 85 (A): H 7.700 7.700 8.417 -0.717 RESID 86 (M): N 116.570 116.570 116.605 -0.035 RESID 86 (M): HA 4.160 4.160 4.187 -0.027 RESID 86 (M): C 177.360 177.360 176.958 0.402 RESID 86 (M): CA 57.380 57.380 57.220 0.160 RESID 86 (M): CB 32.720 32.720 31.933 0.787 RESID 86 (M): H 7.560 7.560 7.393 0.167 RESID 87 (L): N 119.090 119.090 116.926 2.164 RESID 87 (L): HA 3.970 3.970 4.173 -0.203 RESID 87 (L): C 177.420 177.420 176.892 0.528 RESID 87 (L): CA 56.290 56.290 55.414 0.876 RESID 87 (L): CB 42.280 42.280 42.468 -0.188 RESID 87 (L): H 7.570 7.570 7.216 0.354 RESID 88 (Y): N 117.060 117.060 115.066 1.994 RESID 88 (Y): HA 4.590 4.590 4.684 -0.094 RESID 88 (Y): C 175.870 175.870 175.413 0.457 RESID 88 (Y): CA 57.840 57.840 55.029 2.811 RESID 88 (Y): CB 38.640 38.640 38.612 0.028 RESID 88 (Y): H 7.740 7.740 7.070 0.670 RESID 89 (S): N 115.980 115.980 118.779 -2.799 RESID 89 (S): HA 4.440 4.440 4.395 0.045 RESID 89 (S): C 174.460 174.460 174.650 -0.190 RESID 89 (S): CA 58.350 58.350 59.555 -1.205 RESID 89 (S): CB 63.990 63.990 61.960 2.030 RESID 89 (S): H 7.880 7.880 8.221 -0.341 RESID 90 (V): N 120.910 120.910 124.070 -3.160 RESID 90 (V): HA 4.140 4.140 4.315 -0.175 RESID 90 (V): C 175.720 175.720 174.771 0.949 RESID 90 (V): CA 62.270 62.270 62.184 0.086 RESID 90 (V): CB 32.840 32.840 32.278 0.562 RESID 90 (V): H 8.020 8.020 8.284 -0.264 RESID 91 (D): N 123.620 123.620 121.748 1.872 RESID 91 (D): HA 4.630 4.630 4.852 -0.222 RESID 91 (D): C 176.000 176.000 176.663 -0.663 RESID 91 (D): CA 54.510 54.510 52.935 1.575 RESID 91 (D): CB 41.440 41.440 43.059 -1.619 RESID 91 (D): H 8.310 8.310 7.637 0.673 RESID 92 (E): N 122.170 122.170 119.076 3.094 RESID 92 (E): HA 4.360 4.360 3.969 0.391 RESID 92 (E): C 175.660 175.660 176.692 -1.032 RESID 92 (E): CA 56.490 56.490 58.114 -1.624 RESID 92 (E): CB 32.850 32.850 29.634 3.216 RESID 92 (E): H 8.320 8.320 8.716 -0.396 N HA C CA CB H RESID 11 (S): 2.732 -0.146 1.486 0.541 -0.183 0.197 RESID 12 (S): 1.598 0.190 0.763 0.130 0.616 0.061 RESID 13 (G): 1.467 ----- 0.496 0.441 ----- -0.021 RESID 14 (L): 1.192 -0.343 0.889 -0.033 0.390 -0.530 RESID 15 (V): 3.211 -0.246 ----- 0.790 1.562 0.387 RESID 16 (P): ----- 0.086 -0.274 -1.731 0.195 ----- RESID 17 (R): 2.704 -0.100 0.818 0.752 0.552 0.634 RESID 18 (G): -0.676 ----- 0.061 0.500 ----- -0.015 RESID 19 (S): -0.894 -0.195 0.085 1.218 0.948 0.145 RESID 20 (H): -0.952 -0.108 0.518 0.739 0.208 0.184 RESID 21 (M): 1.882 -0.084 -0.648 1.082 -1.206 0.771 RESID 22 (S): 0.615 -0.178 0.033 -0.609 0.543 -0.197 RESID 23 (D): 1.858 -0.158 -0.804 0.400 0.083 0.192 RESID 24 (E): 0.473 0.041 0.332 -0.140 0.634 0.467 RESID 25 (K): 0.945 0.007 -0.599 -0.659 0.037 0.114 RESID 26 (T): -1.029 0.032 -1.343 -1.407 0.743 0.681 RESID 27 (Q): -1.176 0.078 0.096 -0.917 0.443 0.302 RESID 28 (L): 2.061 -0.243 -0.097 1.202 0.033 -0.109 RESID 29 (I): 0.767 -0.030 -0.378 0.223 1.417 0.155 RESID 30 (E): 0.715 -0.261 0.782 0.010 0.659 0.112 RESID 31 (A): -0.197 -0.251 0.232 0.097 -0.689 -0.112 RESID 32 (F): -2.346 0.030 -0.249 -2.279 0.092 0.123 RESID 33 (Y): 2.178 -0.350 0.191 0.648 1.122 -0.372 RESID 34 (N): -0.444 -0.190 0.661 -0.559 -1.018 0.117 RESID 35 (F): -0.056 -0.005 2.555 -0.381 -0.163 -0.105 RESID 36 (D): -3.421 0.260 0.513 -0.343 -0.050 0.084 RESID 37 (G): -0.258 ----- -0.507 0.847 ----- 0.133 RESID 38 (D): 2.802 0.327 ----- -0.094 1.397 0.049 RESID 39 (Y): 1.857 0.098 -1.066 -0.795 -0.305 0.379 RESID 40 (D): 1.113 0.032 -0.419 0.566 1.243 0.219 RESID 41 (G): 0.712 ----- 0.312 0.074 ----- -0.306 RESID 42 (F): 0.307 0.335 1.680 -0.097 -1.234 0.521 RESID 43 (V): -5.547 0.224 0.723 0.857 -2.436 0.258 RESID 44 (S): -1.949 -0.179 0.153 -0.149 -0.654 0.598 RESID 45 (V): 0.537 0.158 -0.343 -0.424 0.460 -0.450 RESID 46 (E): -0.080 0.089 0.320 -0.076 0.071 0.668 RESID 47 (E): 2.405 -0.207 0.563 1.242 0.485 -0.341 RESID 48 (F): -1.286 0.040 -0.453 0.281 0.437 0.315 RESID 49 (R): -0.531 -0.269 -0.711 -0.318 0.393 -0.258 RESID 50 (G): -0.136 ----- -0.359 -0.048 ----- -0.823 RESID 51 (I): 1.375 -0.409 1.510 0.799 -0.602 -0.094 RESID 52 (I): -1.123 -0.406 ----- 1.345 0.974 -0.482 RESID 53 (R): -1.776 0.142 0.458 0.157 -0.770 -0.584 RESID 54 (D): 0.947 -0.099 0.840 1.560 0.505 -0.416 RESID 55 (G): -1.273 ----- -0.400 0.694 ----- 0.427 RESID 56 (L): -1.573 -0.018 ----- -0.070 1.041 0.389 RESID 57 (P): ----- 0.108 0.548 -0.373 -1.004 ----- RESID 58 (M): -3.260 -0.095 1.205 1.340 -0.572 -0.525 RESID 59 (T): -1.506 -0.008 -0.688 -0.244 1.339 -0.193 RESID 60 (E): -4.782 0.316 0.846 0.063 0.506 -0.061 RESID 61 (A): -1.195 0.186 0.514 0.037 0.506 0.013 RESID 62 (E): -0.052 0.604 1.128 0.439 1.431 -0.049 RESID 63 (I): 2.529 0.355 -0.847 1.206 1.039 0.946 RESID 64 (T): 0.886 0.015 -0.543 -0.068 0.452 -0.162 RESID 65 (E): 1.263 -0.160 -3.245 0.487 0.380 -0.758 RESID 66 (F): 1.702 -0.200 -0.209 2.607 -0.350 0.229 RESID 67 (F): -1.163 -0.448 0.805 2.195 -0.253 -0.236 RESID 68 (E): 2.679 -0.330 0.932 1.491 -0.646 0.181 RESID 69 (A): -1.133 -0.236 0.627 0.153 0.083 -0.353 RESID 70 (A): -1.208 -0.248 0.384 0.406 -0.649 0.282 RESID 71 (D): -1.026 0.208 ----- 1.562 -2.093 0.474 RESID 72 (P): ----- 0.066 0.487 0.451 -0.744 ----- RESID 73 (N): -0.739 0.211 0.477 -0.440 -0.200 0.826 RESID 74 (N): 4.667 -0.142 ----- 0.609 0.160 0.299 RESID 75 (T): -2.296 -0.222 ----- 2.688 3.010 1.819 RESID 76 (G): 2.137 ----- 0.171 -1.012 ----- 2.567 RESID 77 (F): 1.755 0.107 ----- 1.279 1.844 0.528 RESID 78 (I): -8.707 0.469 0.576 -0.525 0.833 1.137 RESID 79 (D): 0.108 -0.446 -0.463 0.931 0.698 0.066 RESID 80 (Y): -3.169 -0.111 0.447 -0.820 0.255 -0.172 RESID 81 (K): 0.070 -0.012 0.548 -0.032 0.175 -0.069 RESID 82 (A): 0.197 -0.016 0.040 -0.237 0.410 -0.253 RESID 83 (F): 0.874 -0.114 0.045 0.416 -0.240 -0.104 RESID 84 (A): -0.026 -0.416 -0.359 0.959 -0.167 0.085 RESID 85 (A): -3.820 -0.212 1.353 0.132 -0.037 -0.717 RESID 86 (M): -0.035 -0.027 0.402 0.160 0.787 0.167 RESID 87 (L): 2.164 -0.203 0.528 0.876 -0.188 0.354 RESID 88 (Y): 1.994 -0.094 0.457 2.811 0.028 0.670 RESID 89 (S): -2.799 0.045 -0.190 -1.205 2.030 -0.341 RESID 90 (V): -3.160 -0.175 0.949 0.086 0.562 -0.264 RESID 91 (D): 1.872 -0.222 -0.663 1.575 -1.619 0.673 RESID 92 (E): 3.094 0.391 -1.032 -1.624 3.216 -0.396 DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 79 Average Difference: 0.030 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 89 Average Difference: 0.019 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 75 Average Difference: -0.204 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 82 Average Difference: -0.298 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 75 Average Difference: -0.253 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 79 Average Difference: -0.128 +/- 0.527 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.284 0.756 RESID 11 (S): N 116.840 116.840 114.905 1.935 RESID 11 (S): HA 4.430 4.430 4.190 0.240 RESID 11 (S): C 174.630 174.630 173.623 1.007 RESID 11 (S): CA 58.350 58.350 57.829 0.521 RESID 11 (S): CB 64.120 64.120 64.005 0.115 RESID 11 (S): H 8.360 8.360 7.621 0.739 RESID 12 (S): N 118.030 118.030 117.041 0.989 RESID 12 (S): HA 4.440 4.440 4.802 -0.362 RESID 12 (S): C 174.880 174.880 174.269 0.611 RESID 12 (S): CA 58.680 58.680 57.667 1.013 RESID 12 (S): CB 63.890 63.890 63.530 0.360 RESID 12 (S): H 8.490 8.490 8.541 -0.051 RESID 13 (G): N 110.450 110.450 113.677 -3.227 RESID 13 (G): C 173.790 173.790 174.465 -0.675 RESID 13 (G): CA 45.460 45.460 45.910 -0.450 RESID 13 (G): H 8.390 8.390 8.638 -0.248 RESID 14 (L): N 121.310 121.310 122.128 -0.818 RESID 14 (L): HA 4.340 4.340 4.426 -0.086 RESID 14 (L): C 176.930 176.930 176.658 0.272 RESID 14 (L): CA 55.200 55.200 56.359 -1.159 RESID 14 (L): CB 42.600 42.600 42.901 -0.301 RESID 14 (L): H 8.020 8.020 8.126 -0.106 RESID 15 (V): N 121.550 121.550 114.346 7.204 RESID 15 (V): HA 4.370 4.370 4.537 -0.167 RESID 15 (V): CA 59.720 59.720 59.206 0.514 RESID 15 (V): CB 32.770 32.770 32.352 0.418 RESID 15 (V): H 8.030 8.030 7.602 0.428 RESID 16 (P): HA 4.370 4.370 4.363 0.007 RESID 16 (P): C 176.720 176.720 176.031 0.689 RESID 16 (P): CA 62.650 62.650 63.281 -0.631 RESID 16 (P): CB 32.240 32.240 32.060 0.180 RESID 17 (R): N 121.890 121.890 116.036 5.854 RESID 17 (R): HA 4.280 4.280 3.968 0.312 RESID 17 (R): C 176.940 176.940 175.296 1.644 RESID 17 (R): CA 56.360 56.360 56.728 -0.368 RESID 17 (R): CB 31.050 31.050 29.474 1.576 RESID 17 (R): H 8.450 8.450 8.449 0.001 RESID 18 (G): N 110.160 110.160 108.705 1.455 RESID 18 (G): C 174.110 174.110 173.173 0.937 RESID 18 (G): CA 45.390 45.390 44.437 0.953 RESID 18 (G): H 8.480 8.480 7.990 0.490 RESID 19 (S): N 115.500 115.500 117.429 -1.929 RESID 19 (S): HA 4.400 4.400 5.249 -0.849 RESID 19 (S): C 174.380 174.380 173.793 0.587 RESID 19 (S): CA 58.610 58.610 57.192 1.418 RESID 19 (S): CB 63.830 63.830 65.462 -1.631 RESID 19 (S): H 8.210 8.210 8.604 -0.394 RESID 20 (H): N 120.770 120.770 117.827 2.943 RESID 20 (H): HA 4.610 4.610 4.667 -0.057 RESID 20 (H): C 174.870 174.870 173.978 0.892 RESID 20 (H): CA 56.130 56.130 55.846 0.284 RESID 20 (H): CB 29.710 29.710 31.213 -1.503 RESID 20 (H): H 8.590 8.590 8.473 0.117 RESID 21 (M): N 121.440 121.440 122.169 -0.729 RESID 21 (M): HA 4.470 4.470 4.530 -0.060 RESID 21 (M): C 176.030 176.030 176.829 -0.799 RESID 21 (M): CA 55.490 55.490 56.372 -0.882 RESID 21 (M): CB 33.170 33.170 33.455 -0.285 RESID 21 (M): H 8.310 8.310 8.775 -0.465 RESID 22 (S): N 116.860 116.860 115.099 1.761 RESID 22 (S): HA 4.430 4.430 4.614 -0.184 RESID 22 (S): C 174.630 174.630 174.235 0.395 RESID 22 (S): CA 58.410 58.410 58.611 -0.201 RESID 22 (S): CB 64.030 64.030 63.618 0.412 RESID 22 (S): H 8.340 8.340 8.638 -0.298 RESID 23 (D): N 122.660 122.660 122.701 -0.041 RESID 23 (D): HA 4.550 4.550 4.736 -0.186 RESID 23 (D): C 176.860 176.860 177.312 -0.452 RESID 23 (D): CA 55.330 55.330 55.486 -0.156 RESID 23 (D): CB 41.000 41.000 40.637 0.363 RESID 23 (D): H 8.540 8.540 8.339 0.201 RESID 24 (E): N 120.400 120.400 117.596 2.804 RESID 24 (E): HA 4.140 4.140 4.260 -0.120 RESID 24 (E): C 177.540 177.540 177.571 -0.031 RESID 24 (E): CA 58.360 58.360 58.293 0.067 RESID 24 (E): CB 29.750 29.750 29.309 0.441 RESID 24 (E): H 8.610 8.610 8.419 0.191 RESID 25 (K): N 120.390 120.390 117.953 2.437 RESID 25 (K): HA 4.190 4.190 4.178 0.012 RESID 25 (K): C 177.490 177.490 177.916 -0.426 RESID 25 (K): CA 58.110 58.110 58.363 -0.253 RESID 25 (K): CB 32.490 32.490 32.669 -0.179 RESID 25 (K): H 8.210 8.210 7.822 0.388 RESID 26 (T): N 114.880 114.880 115.899 -1.019 RESID 26 (T): HA 4.040 4.040 4.146 -0.106 RESID 26 (T): C 175.430 175.430 177.019 -1.589 RESID 26 (T): CA 64.620 64.620 65.677 -1.056 RESID 26 (T): CB 69.110 69.110 68.565 0.545 RESID 26 (T): H 8.080 8.080 7.486 0.594 RESID 27 (Q): N 120.940 120.940 121.151 -0.211 RESID 27 (Q): HA 4.190 4.190 4.123 0.067 RESID 27 (Q): C 177.280 177.280 177.510 -0.230 RESID 27 (Q): CA 57.550 57.550 58.809 -1.260 RESID 27 (Q): CB 29.090 29.090 28.445 0.645 RESID 27 (Q): H 8.240 8.240 7.883 0.357 RESID 28 (L): N 121.860 121.860 119.325 2.535 RESID 28 (L): HA 4.170 4.170 4.378 -0.208 RESID 28 (L): C 177.750 177.750 177.704 0.046 RESID 28 (L): CA 57.080 57.080 55.581 1.499 RESID 28 (L): CB 42.270 42.270 42.564 -0.294 RESID 28 (L): H 7.950 7.950 7.528 0.422 RESID 29 (I): N 119.260 119.260 119.341 -0.081 RESID 29 (I): HA 3.900 3.900 4.245 -0.345 RESID 29 (I): C 177.140 177.140 177.550 -0.410 RESID 29 (I): CA 63.300 63.300 63.422 -0.122 RESID 29 (I): CB 38.280 38.280 36.990 1.290 RESID 29 (I): H 7.950 7.950 8.025 -0.075 RESID 30 (E): N 120.500 120.500 119.762 0.738 RESID 30 (E): HA 4.050 4.050 4.433 -0.383 RESID 30 (E): C 177.560 177.560 176.701 0.859 RESID 30 (E): CA 58.090 58.090 57.475 0.615 RESID 30 (E): CB 29.590 29.590 29.539 0.051 RESID 30 (E): H 8.220 8.220 8.144 0.076 RESID 31 (A): N 121.550 121.550 120.892 0.658 RESID 31 (A): HA 4.150 4.150 4.443 -0.293 RESID 31 (A): C 178.550 178.550 179.148 -0.598 RESID 31 (A): CA 53.800 53.800 53.956 -0.156 RESID 31 (A): CB 18.630 18.630 19.565 -0.935 RESID 31 (A): H 7.890 7.890 7.938 -0.048 RESID 32 (F): N 117.240 117.240 118.161 -0.921 RESID 32 (F): HA 4.300 4.300 4.173 0.127 RESID 32 (F): C 176.210 176.210 176.764 -0.554 RESID 32 (F): CA 59.340 59.340 61.582 -2.242 RESID 32 (F): CB 39.750 39.750 38.797 0.953 RESID 32 (F): H 7.930 7.930 7.913 0.017 RESID 33 (Y): N 119.050 119.050 115.093 3.957 RESID 33 (Y): HA 4.330 4.330 4.670 -0.340 RESID 33 (Y): C 175.680 175.680 175.513 0.167 RESID 33 (Y): CA 58.920 58.920 58.314 0.606 RESID 33 (Y): CB 38.540 38.540 37.312 1.228 RESID 33 (Y): H 7.950 7.950 8.342 -0.392 RESID 34 (N): N 118.390 118.390 118.681 -0.291 RESID 34 (N): HA 4.630 4.630 4.838 -0.208 RESID 34 (N): C 174.810 174.810 173.912 0.898 RESID 34 (N): CA 53.150 53.150 53.898 -0.748 RESID 34 (N): CB 38.980 38.980 39.773 -0.793 RESID 34 (N): H 7.960 7.960 8.086 -0.126 RESID 35 (F): N 120.670 120.670 120.377 0.293 RESID 35 (F): HA 4.450 4.450 4.495 -0.045 RESID 35 (F): C 175.310 175.310 172.898 2.412 RESID 35 (F): CA 58.320 58.320 57.763 0.557 RESID 35 (F): CB 39.420 39.420 39.506 -0.086 RESID 35 (F): H 7.830 7.830 7.968 -0.138 RESID 36 (D): N 122.400 122.400 119.689 2.711 RESID 36 (D): HA 4.590 4.590 4.624 -0.034 RESID 36 (D): C 176.150 176.150 176.311 -0.161 RESID 36 (D): CA 54.070 54.070 53.077 0.993 RESID 36 (D): CB 41.320 41.320 40.598 0.722 RESID 36 (D): H 8.180 8.180 7.896 0.284 RESID 37 (G): N 108.560 108.560 108.699 -0.139 RESID 37 (G): C 173.660 173.660 174.333 -0.673 RESID 37 (G): CA 45.610 45.610 45.787 -0.177 RESID 37 (G): H 7.680 7.680 8.368 -0.688 RESID 38 (D): N 120.010 120.010 117.149 2.861 RESID 38 (D): HA 4.600 4.600 4.694 -0.094 RESID 38 (D): CA 54.260 54.260 53.603 0.657 RESID 38 (D): CB 41.450 41.450 41.380 0.070 RESID 38 (D): H 8.220 8.220 8.370 -0.150 RESID 39 (Y): N 121.030 121.030 122.213 -1.183 RESID 39 (Y): HA 4.390 4.390 4.514 -0.124 RESID 39 (Y): C 175.290 175.290 174.044 1.246 RESID 39 (Y): CA 58.200 58.200 57.675 0.525 RESID 39 (Y): CB 39.170 39.170 39.121 0.049 RESID 39 (Y): H 8.090 8.090 7.967 0.123 RESID 40 (D): N 122.020 122.020 118.762 3.258 RESID 40 (D): HA 4.600 4.600 4.329 0.271 RESID 40 (D): C 175.970 175.970 175.818 0.152 RESID 40 (D): CA 54.220 54.220 54.723 -0.503 RESID 40 (D): CB 41.520 41.520 41.356 0.164 RESID 40 (D): H 8.200 8.200 7.889 0.311 RESID 41 (G): N 108.330 108.330 104.915 3.415 RESID 41 (G): C 173.000 173.000 173.630 -0.630 RESID 41 (G): CA 45.420 45.420 44.084 1.337 RESID 41 (G): H 7.830 7.830 8.084 -0.254 RESID 42 (F): N 118.600 118.600 122.482 -3.882 RESID 42 (F): HA 5.260 5.260 4.359 0.901 RESID 42 (F): C 175.660 175.660 174.773 0.887 RESID 42 (F): CA 57.160 57.160 59.505 -2.345 RESID 42 (F): CB 41.170 41.170 39.413 1.757 RESID 42 (F): H 8.150 8.150 7.612 0.538 RESID 43 (V): N 119.180 119.180 128.093 -8.913 RESID 43 (V): HA 4.670 4.670 4.321 0.349 RESID 43 (V): C 175.110 175.110 173.975 1.135 RESID 43 (V): CA 60.620 60.620 60.136 0.484 RESID 43 (V): CB 32.880 32.880 35.268 -2.388 RESID 43 (V): H 9.070 9.070 7.963 1.107 RESID 44 (S): N 121.380 121.380 123.055 -1.675 RESID 44 (S): HA 4.570 4.570 4.432 0.138 RESID 44 (S): C 175.660 175.660 175.475 0.185 RESID 44 (S): CA 57.720 57.720 57.879 -0.159 RESID 44 (S): CB 63.690 63.690 63.875 -0.185 RESID 44 (S): H 9.140 9.140 8.521 0.619 RESID 45 (V): N 122.720 122.720 122.102 0.618 RESID 45 (V): HA 3.500 3.500 3.486 0.014 RESID 45 (V): C 177.240 177.240 177.401 -0.161 RESID 45 (V): CA 66.270 66.270 66.052 0.218 RESID 45 (V): CB 31.450 31.450 30.761 0.689 RESID 45 (V): H 8.140 8.140 8.731 -0.591 RESID 46 (E): N 118.990 118.990 119.240 -0.250 RESID 46 (E): HA 3.980 3.980 3.932 0.048 RESID 46 (E): C 179.460 179.460 178.793 0.667 RESID 46 (E): CA 59.560 59.560 59.419 0.141 RESID 46 (E): CB 29.160 29.160 29.258 -0.098 RESID 46 (E): H 8.230 8.230 7.655 0.575 RESID 47 (E): N 120.120 120.120 119.091 1.029 RESID 47 (E): HA 4.080 4.080 4.034 0.046 RESID 47 (E): C 179.170 179.170 179.011 0.159 RESID 47 (E): CA 58.890 58.890 58.407 0.483 RESID 47 (E): CB 29.820 29.820 29.105 0.715 RESID 47 (E): H 7.880 7.880 7.742 0.138 RESID 48 (F): N 120.830 120.830 119.604 1.226 RESID 48 (F): HA 4.190 4.190 4.206 -0.016 RESID 48 (F): C 176.920 176.920 177.524 -0.604 RESID 48 (F): CA 60.870 60.870 60.857 0.013 RESID 48 (F): CB 39.260 39.260 38.987 0.273 RESID 48 (F): H 8.600 8.600 8.149 0.451 RESID 49 (R): N 118.470 118.470 119.543 -1.073 RESID 49 (R): HA 3.860 3.860 4.118 -0.258 RESID 49 (R): C 178.090 178.090 178.717 -0.627 RESID 49 (R): CA 60.070 60.070 60.270 -0.200 RESID 49 (R): CB 30.140 30.140 29.862 0.278 RESID 49 (R): H 8.650 8.650 7.933 0.717 RESID 50 (G): N 105.080 105.080 106.041 -0.961 RESID 50 (G): C 175.090 175.090 175.926 -0.836 RESID 50 (G): CA 46.680 46.680 46.960 -0.280 RESID 50 (G): H 7.620 7.620 7.895 -0.275 RESID 51 (I): N 121.440 121.440 121.706 -0.266 RESID 51 (I): HA 3.830 3.830 3.845 -0.015 RESID 51 (I): C 178.300 178.300 177.312 0.988 RESID 51 (I): CA 63.840 63.840 64.099 -0.259 RESID 51 (I): CB 38.310 38.310 38.104 0.206 RESID 51 (I): H 7.470 7.470 7.111 0.359 RESID 52 (I): N 118.930 118.930 119.187 -0.257 RESID 52 (I): HA 3.740 3.740 3.790 -0.050 RESID 52 (I): CA 63.760 63.760 62.852 0.908 RESID 52 (I): CB 38.030 38.030 36.806 1.224 RESID 52 (I): H 7.790 7.790 8.032 -0.242 RESID 53 (R): N 120.140 120.140 118.479 1.661 RESID 53 (R): HA 4.090 4.090 4.012 0.078 RESID 53 (R): C 177.380 177.380 177.416 -0.036 RESID 53 (R): CA 60.110 60.110 59.280 0.830 RESID 53 (R): CB 29.580 29.580 30.452 -0.872 RESID 53 (R): H 7.930 7.930 8.317 -0.387 RESID 54 (D): N 117.500 117.500 116.105 1.395 RESID 54 (D): HA 4.600 4.600 4.784 -0.184 RESID 54 (D): C 176.930 176.930 176.539 0.391 RESID 54 (D): CA 55.540 55.540 53.871 1.669 RESID 54 (D): CB 41.100 41.100 41.211 -0.111 RESID 54 (D): H 7.870 7.870 7.791 0.079 RESID 55 (G): N 106.370 106.370 108.015 -1.645 RESID 55 (G): C 173.460 173.460 173.794 -0.334 RESID 55 (G): CA 46.000 46.000 45.252 0.748 RESID 55 (G): H 7.880 7.880 7.535 0.345 RESID 56 (L): N 122.630 122.630 121.298 1.332 RESID 56 (L): HA 4.770 4.770 4.822 -0.053 RESID 56 (L): CA 52.490 52.490 51.445 1.045 RESID 56 (L): CB 43.120 43.120 42.896 0.224 RESID 56 (L): H 8.220 8.220 7.789 0.431 RESID 57 (P): HA 4.580 4.580 4.529 0.051 RESID 57 (P): C 176.150 176.150 175.616 0.534 RESID 57 (P): CA 62.420 62.420 62.521 -0.101 RESID 57 (P): CB 30.740 30.740 30.136 0.604 RESID 58 (M): N 121.810 121.810 121.549 0.261 RESID 58 (M): HA 4.630 4.630 4.528 0.102 RESID 58 (M): C 176.150 176.150 175.623 0.527 RESID 58 (M): CA 55.560 55.560 55.408 0.152 RESID 58 (M): CB 36.820 36.820 34.296 2.524 RESID 58 (M): H 7.690 7.690 7.796 -0.106 RESID 59 (T): N 114.180 114.180 115.656 -1.476 RESID 59 (T): HA 4.450 4.450 4.396 0.054 RESID 59 (T): C 175.170 175.170 175.873 -0.703 RESID 59 (T): CA 60.780 60.780 61.664 -0.884 RESID 59 (T): CB 71.060 71.060 69.711 1.349 RESID 59 (T): H 8.940 8.940 8.268 0.672 RESID 60 (E): N 120.620 120.620 127.347 -6.727 RESID 60 (E): HA 4.010 4.010 3.780 0.230 RESID 60 (E): C 179.010 179.010 177.929 1.081 RESID 60 (E): CA 59.820 59.820 59.926 -0.106 RESID 60 (E): CB 29.050 29.050 29.087 -0.037 RESID 60 (E): H 8.850 8.850 8.972 -0.122 RESID 61 (A): N 121.080 121.080 122.166 -1.086 RESID 61 (A): HA 4.140 4.140 3.877 0.263 RESID 61 (A): C 180.350 180.350 179.856 0.494 RESID 61 (A): CA 55.090 55.090 55.185 -0.095 RESID 61 (A): CB 18.210 18.210 17.948 0.262 RESID 61 (A): H 8.370 8.370 8.402 -0.032 RESID 62 (E): N 118.890 118.890 118.853 0.037 RESID 62 (E): HA 4.000 4.000 3.703 0.297 RESID 62 (E): C 179.690 179.690 179.072 0.618 RESID 62 (E): CA 58.990 58.990 58.598 0.392 RESID 62 (E): CB 30.310 30.310 28.950 1.360 RESID 62 (E): H 7.680 7.680 7.736 -0.056 RESID 63 (I): N 122.340 122.340 120.348 1.992 RESID 63 (I): HA 3.570 3.570 3.513 0.057 RESID 63 (I): C 177.260 177.260 178.350 -1.090 RESID 63 (I): CA 65.890 65.890 64.910 0.980 RESID 63 (I): CB 37.980 37.980 36.964 1.016 RESID 63 (I): H 8.420 8.420 7.698 0.722 RESID 64 (T): N 116.970 116.970 116.454 0.516 RESID 64 (T): HA 3.940 3.940 4.104 -0.164 RESID 64 (T): C 176.520 176.520 176.522 -0.002 RESID 64 (T): CA 67.060 67.060 67.829 -0.769 RESID 64 (T): CB 68.750 68.750 68.302 0.448 RESID 64 (T): H 8.310 8.310 8.580 -0.270 RESID 65 (E): N 120.760 120.760 119.945 0.815 RESID 65 (E): HA 4.030 4.030 4.059 -0.029 RESID 65 (E): C 175.830 175.830 178.458 -2.628 RESID 65 (E): CA 59.500 59.500 58.686 0.814 RESID 65 (E): CB 29.770 29.770 29.359 0.411 RESID 65 (E): H 7.970 7.970 8.442 -0.472 RESID 66 (F): N 120.940 120.940 117.949 2.991 RESID 66 (F): HA 4.240 4.240 4.366 -0.126 RESID 66 (F): C 177.330 177.330 177.069 0.261 RESID 66 (F): CA 61.200 61.200 58.738 2.462 RESID 66 (F): CB 38.530 38.530 39.138 -0.608 RESID 66 (F): H 8.100 8.100 7.604 0.496 RESID 67 (F): N 118.110 118.110 120.142 -2.032 RESID 67 (F): HA 3.950 3.950 4.294 -0.344 RESID 67 (F): C 178.090 178.090 177.957 0.133 RESID 67 (F): CA 61.200 61.200 60.454 0.746 RESID 67 (F): CB 38.250 38.250 38.691 -0.441 RESID 67 (F): H 8.380 8.380 8.716 -0.336 RESID 68 (E): N 119.650 119.650 117.159 2.491 RESID 68 (E): HA 4.010 4.010 4.256 -0.246 RESID 68 (E): C 177.910 177.910 177.215 0.695 RESID 68 (E): CA 59.240 59.240 57.712 1.528 RESID 68 (E): CB 29.370 29.370 29.386 -0.016 RESID 68 (E): H 8.230 8.230 8.083 0.147 RESID 69 (A): N 119.090 119.090 120.454 -1.364 RESID 69 (A): HA 4.180 4.180 4.306 -0.126 RESID 69 (A): C 179.030 179.030 178.466 0.564 RESID 69 (A): CA 53.600 53.600 53.691 -0.091 RESID 69 (A): CB 18.780 18.780 18.812 -0.032 RESID 69 (A): H 7.340 7.340 7.703 -0.363 RESID 70 (A): N 118.670 118.670 120.243 -1.573 RESID 70 (A): HA 4.020 4.020 4.419 -0.399 RESID 70 (A): C 176.820 176.820 177.181 -0.361 RESID 70 (A): CA 53.090 53.090 52.689 0.401 RESID 70 (A): CB 19.610 19.610 20.311 -0.701 RESID 70 (A): H 8.050 8.050 7.743 0.307 RESID 71 (D): N 116.780 116.780 118.151 -1.371 RESID 71 (D): HA 5.220 5.220 5.152 0.068 RESID 71 (D): CA 52.150 52.150 50.820 1.330 RESID 71 (D): CB 40.910 40.910 43.030 -2.120 RESID 71 (D): H 8.010 8.010 7.611 0.399 RESID 72 (P): HA 4.470 4.470 4.360 0.110 RESID 72 (P): C 177.970 177.970 177.221 0.749 RESID 72 (P): CA 64.910 64.910 64.558 0.352 RESID 72 (P): CB 31.880 31.880 32.327 -0.447 RESID 73 (N): N 114.930 114.930 115.168 -0.238 RESID 73 (N): HA 4.880 4.880 4.667 0.213 RESID 73 (N): C 174.880 174.880 174.430 0.450 RESID 73 (N): CA 52.840 52.840 53.699 -0.859 RESID 73 (N): CB 38.380 38.380 38.722 -0.342 RESID 73 (N): H 9.030 9.030 8.390 0.640 RESID 74 (N): N 118.340 118.340 114.766 3.574 RESID 74 (N): HA 4.360 4.360 4.501 -0.141 RESID 74 (N): CA 54.590 54.590 53.872 0.718 RESID 74 (N): CB 37.160 37.160 37.122 0.038 RESID 74 (N): H 8.320 8.320 8.620 -0.300 RESID 75 (T): N 113.450 113.450 115.802 -2.352 RESID 75 (T): HA 4.210 4.210 4.261 -0.051 RESID 75 (T): CA 63.410 63.410 60.786 2.624 RESID 75 (T): CB 70.540 70.540 67.477 3.063 RESID 75 (T): H 9.870 9.870 8.572 1.298 RESID 76 (G): N 111.810 111.810 109.637 2.173 RESID 76 (G): C 173.670 173.670 173.701 -0.031 RESID 76 (G): CA 45.120 45.120 45.855 -0.736 RESID 76 (G): H 10.250 10.250 7.465 2.785 RESID 77 (F): N 120.560 120.560 117.639 2.921 RESID 77 (F): HA 5.150 5.150 4.877 0.273 RESID 77 (F): CA 57.180 57.180 55.594 1.585 RESID 77 (F): CB 43.500 43.500 41.838 1.662 RESID 77 (F): H 8.110 8.110 7.247 0.863 RESID 78 (I): N 116.410 116.410 121.741 -5.331 RESID 78 (I): HA 4.390 4.390 4.250 0.140 RESID 78 (I): C 174.770 174.770 174.615 0.155 RESID 78 (I): CA 59.190 59.190 59.969 -0.779 RESID 78 (I): CB 41.180 41.180 40.291 0.889 RESID 78 (I): H 8.930 8.930 7.836 1.094 RESID 79 (D): N 125.220 125.220 125.098 0.122 RESID 79 (D): HA 4.500 4.500 4.886 -0.386 RESID 79 (D): C 176.490 176.490 177.085 -0.595 RESID 79 (D): CA 53.310 53.310 51.770 1.540 RESID 79 (D): CB 41.370 41.370 40.708 0.662 RESID 79 (D): H 8.610 8.610 8.655 -0.045 RESID 80 (Y): N 125.760 125.760 129.374 -3.614 RESID 80 (Y): HA 3.990 3.990 4.099 -0.109 RESID 80 (Y): C 177.140 177.140 176.773 0.367 RESID 80 (Y): CA 61.580 61.580 61.740 -0.160 RESID 80 (Y): CB 38.890 38.890 38.646 0.244 RESID 80 (Y): H 8.460 8.460 8.663 -0.203 RESID 81 (K): N 118.320 118.320 117.962 0.358 RESID 81 (K): HA 3.900 3.900 3.852 0.048 RESID 81 (K): C 179.090 179.090 178.527 0.563 RESID 81 (K): CA 59.580 59.580 59.256 0.324 RESID 81 (K): CB 31.760 31.760 31.951 -0.191 RESID 81 (K): H 8.410 8.410 7.944 0.466 RESID 82 (A): N 122.050 122.050 121.611 0.439 RESID 82 (A): HA 4.130 4.130 4.175 -0.044 RESID 82 (A): C 179.740 179.740 179.470 0.270 RESID 82 (A): CA 54.520 54.520 54.625 -0.105 RESID 82 (A): CB 18.540 18.540 18.251 0.289 RESID 82 (A): H 7.770 7.770 8.231 -0.461 RESID 83 (F): N 117.810 117.810 116.982 0.828 RESID 83 (F): HA 4.290 4.290 4.267 0.023 RESID 83 (F): C 176.460 176.460 176.716 -0.256 RESID 83 (F): CA 60.030 60.030 60.244 -0.214 RESID 83 (F): CB 39.520 39.520 40.003 -0.483 RESID 83 (F): H 7.780 7.780 7.785 -0.005 RESID 84 (A): N 121.530 121.530 121.695 -0.165 RESID 84 (A): HA 3.660 3.660 4.038 -0.378 RESID 84 (A): C 179.010 179.010 179.401 -0.391 RESID 84 (A): CA 55.030 55.030 54.116 0.914 RESID 84 (A): CB 18.130 18.130 18.124 0.006 RESID 84 (A): H 8.290 8.290 8.230 0.060 RESID 85 (A): N 117.720 117.720 120.163 -2.443 RESID 85 (A): HA 4.080 4.080 4.111 -0.031 RESID 85 (A): C 179.570 179.570 177.903 1.667 RESID 85 (A): CA 54.370 54.370 54.137 0.233 RESID 85 (A): CB 18.290 18.290 18.675 -0.385 RESID 85 (A): H 7.700 7.700 8.453 -0.753 RESID 86 (M): N 116.570 116.570 114.161 2.409 RESID 86 (M): HA 4.160 4.160 4.189 -0.029 RESID 86 (M): C 177.360 177.360 177.522 -0.162 RESID 86 (M): CA 57.380 57.380 57.599 -0.219 RESID 86 (M): CB 32.720 32.720 32.158 0.562 RESID 86 (M): H 7.560 7.560 7.958 -0.398 RESID 87 (L): N 119.090 119.090 116.255 2.835 RESID 87 (L): HA 3.970 3.970 4.113 -0.143 RESID 87 (L): C 177.420 177.420 176.377 1.043 RESID 87 (L): CA 56.290 56.290 55.175 1.115 RESID 87 (L): CB 42.280 42.280 42.130 0.150 RESID 87 (L): H 7.570 7.570 7.209 0.361 RESID 88 (Y): N 117.060 117.060 115.569 1.491 RESID 88 (Y): HA 4.590 4.590 4.647 -0.057 RESID 88 (Y): C 175.870 175.870 174.739 1.131 RESID 88 (Y): CA 57.840 57.840 54.745 3.095 RESID 88 (Y): CB 38.640 38.640 37.790 0.850 RESID 88 (Y): H 7.740 7.740 7.148 0.592 RESID 89 (S): N 115.980 115.980 117.312 -1.332 RESID 89 (S): HA 4.440 4.440 4.434 0.006 RESID 89 (S): C 174.460 174.460 175.095 -0.635 RESID 89 (S): CA 58.350 58.350 59.263 -0.913 RESID 89 (S): CB 63.990 63.990 62.708 1.282 RESID 89 (S): H 7.880 7.880 8.021 -0.141 RESID 90 (V): N 120.910 120.910 118.606 2.304 RESID 90 (V): HA 4.140 4.140 4.452 -0.312 RESID 90 (V): C 175.720 175.720 174.315 1.405 RESID 90 (V): CA 62.270 62.270 60.948 1.322 RESID 90 (V): CB 32.840 32.840 32.402 0.438 RESID 90 (V): H 8.020 8.020 7.770 0.250 RESID 91 (D): N 123.620 123.620 118.103 5.517 RESID 91 (D): HA 4.630 4.630 4.824 -0.194 RESID 91 (D): C 176.000 176.000 175.185 0.815 RESID 91 (D): CA 54.510 54.510 54.025 0.485 RESID 91 (D): CB 41.440 41.440 41.891 -0.451 RESID 91 (D): H 8.310 8.310 8.061 0.249 RESID 92 (E): N 122.170 122.170 122.503 -0.333 RESID 92 (E): HA 4.360 4.360 4.498 -0.138 RESID 92 (E): C 175.660 175.660 176.071 -0.411 RESID 92 (E): CA 56.490 56.490 55.782 0.708 RESID 92 (E): CB 32.850 32.850 30.730 2.120 RESID 92 (E): H 8.320 8.320 8.333 -0.013 N HA C CA CB H RESID 11 (S): 1.935 0.240 1.007 0.521 0.115 0.739 RESID 12 (S): 0.989 -0.362 0.611 1.013 0.360 -0.051 RESID 13 (G): -3.227 ----- -0.675 -0.450 ----- -0.248 RESID 14 (L): -0.818 -0.086 0.272 -1.159 -0.301 -0.106 RESID 15 (V): 7.204 -0.167 ----- 0.514 0.418 0.428 RESID 16 (P): ----- 0.007 0.689 -0.631 0.180 ----- RESID 17 (R): 5.854 0.312 1.644 -0.368 1.576 0.001 RESID 18 (G): 1.455 ----- 0.937 0.953 ----- 0.490 RESID 19 (S): -1.929 -0.849 0.587 1.418 -1.631 -0.394 RESID 20 (H): 2.943 -0.057 0.892 0.284 -1.503 0.117 RESID 21 (M): -0.729 -0.060 -0.799 -0.882 -0.285 -0.465 RESID 22 (S): 1.761 -0.184 0.395 -0.201 0.412 -0.298 RESID 23 (D): -0.041 -0.186 -0.452 -0.156 0.363 0.201 RESID 24 (E): 2.804 -0.120 -0.031 0.067 0.441 0.191 RESID 25 (K): 2.437 0.012 -0.426 -0.253 -0.179 0.388 RESID 26 (T): -1.019 -0.106 -1.589 -1.056 0.545 0.594 RESID 27 (Q): -0.211 0.067 -0.230 -1.260 0.645 0.357 RESID 28 (L): 2.535 -0.208 0.046 1.499 -0.294 0.422 RESID 29 (I): -0.081 -0.345 -0.410 -0.122 1.290 -0.075 RESID 30 (E): 0.738 -0.383 0.859 0.615 0.051 0.076 RESID 31 (A): 0.658 -0.293 -0.598 -0.156 -0.935 -0.048 RESID 32 (F): -0.921 0.127 -0.554 -2.242 0.953 0.017 RESID 33 (Y): 3.957 -0.340 0.167 0.606 1.228 -0.392 RESID 34 (N): -0.291 -0.208 0.898 -0.748 -0.793 -0.126 RESID 35 (F): 0.293 -0.045 2.412 0.557 -0.086 -0.138 RESID 36 (D): 2.711 -0.034 -0.161 0.993 0.722 0.284 RESID 37 (G): -0.139 ----- -0.673 -0.177 ----- -0.688 RESID 38 (D): 2.861 -0.094 ----- 0.657 0.070 -0.150 RESID 39 (Y): -1.183 -0.124 1.246 0.525 0.049 0.123 RESID 40 (D): 3.258 0.271 0.152 -0.503 0.164 0.311 RESID 41 (G): 3.415 ----- -0.630 1.337 ----- -0.254 RESID 42 (F): -3.882 0.901 0.887 -2.345 1.757 0.538 RESID 43 (V): -8.913 0.349 1.135 0.484 -2.388 1.107 RESID 44 (S): -1.675 0.138 0.185 -0.159 -0.185 0.619 RESID 45 (V): 0.618 0.014 -0.161 0.218 0.689 -0.591 RESID 46 (E): -0.250 0.048 0.667 0.141 -0.098 0.575 RESID 47 (E): 1.029 0.046 0.159 0.483 0.715 0.138 RESID 48 (F): 1.226 -0.016 -0.604 0.013 0.273 0.451 RESID 49 (R): -1.073 -0.258 -0.627 -0.200 0.278 0.717 RESID 50 (G): -0.961 ----- -0.836 -0.280 ----- -0.275 RESID 51 (I): -0.266 -0.015 0.988 -0.259 0.206 0.359 RESID 52 (I): -0.257 -0.050 ----- 0.908 1.224 -0.242 RESID 53 (R): 1.661 0.078 -0.036 0.830 -0.872 -0.387 RESID 54 (D): 1.395 -0.184 0.391 1.669 -0.111 0.079 RESID 55 (G): -1.645 ----- -0.334 0.748 ----- 0.345 RESID 56 (L): 1.332 -0.053 ----- 1.045 0.224 0.431 RESID 57 (P): ----- 0.051 0.534 -0.101 0.604 ----- RESID 58 (M): 0.261 0.102 0.527 0.152 2.524 -0.106 RESID 59 (T): -1.476 0.054 -0.703 -0.884 1.349 0.672 RESID 60 (E): -6.727 0.230 1.081 -0.106 -0.037 -0.122 RESID 61 (A): -1.086 0.263 0.494 -0.095 0.262 -0.032 RESID 62 (E): 0.037 0.297 0.618 0.392 1.360 -0.056 RESID 63 (I): 1.992 0.057 -1.090 0.980 1.016 0.722 RESID 64 (T): 0.516 -0.164 -0.002 -0.769 0.448 -0.270 RESID 65 (E): 0.815 -0.029 -2.628 0.814 0.411 -0.472 RESID 66 (F): 2.991 -0.126 0.261 2.462 -0.608 0.496 RESID 67 (F): -2.032 -0.344 0.133 0.746 -0.441 -0.336 RESID 68 (E): 2.491 -0.246 0.695 1.528 -0.016 0.147 RESID 69 (A): -1.364 -0.126 0.564 -0.091 -0.032 -0.363 RESID 70 (A): -1.573 -0.399 -0.361 0.401 -0.701 0.307 RESID 71 (D): -1.371 0.068 ----- 1.330 -2.120 0.399 RESID 72 (P): ----- 0.110 0.749 0.352 -0.447 ----- RESID 73 (N): -0.238 0.213 0.450 -0.859 -0.342 0.640 RESID 74 (N): 3.574 -0.141 ----- 0.718 0.038 -0.300 RESID 75 (T): -2.352 -0.051 ----- 2.624 3.063 1.298 RESID 76 (G): 2.173 ----- -0.031 -0.736 ----- 2.785 RESID 77 (F): 2.921 0.273 ----- 1.585 1.662 0.863 RESID 78 (I): -5.331 0.140 0.155 -0.779 0.889 1.094 RESID 79 (D): 0.122 -0.386 -0.595 1.540 0.662 -0.045 RESID 80 (Y): -3.614 -0.109 0.367 -0.160 0.244 -0.203 RESID 81 (K): 0.358 0.048 0.563 0.324 -0.191 0.466 RESID 82 (A): 0.439 -0.044 0.270 -0.105 0.289 -0.461 RESID 83 (F): 0.828 0.023 -0.256 -0.214 -0.483 -0.005 RESID 84 (A): -0.165 -0.378 -0.391 0.914 0.006 0.060 RESID 85 (A): -2.443 -0.031 1.667 0.233 -0.385 -0.753 RESID 86 (M): 2.409 -0.029 -0.162 -0.219 0.562 -0.398 RESID 87 (L): 2.835 -0.143 1.043 1.115 0.150 0.361 RESID 88 (Y): 1.491 -0.057 1.131 3.095 0.850 0.592 RESID 89 (S): -1.332 0.006 -0.635 -0.913 1.282 -0.141 RESID 90 (V): 2.304 -0.312 1.405 1.322 0.438 0.250 RESID 91 (D): 5.517 -0.194 0.815 0.485 -0.451 0.249 RESID 92 (E): -0.333 -0.138 -0.411 0.708 2.120 -0.013 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 79 Average Difference: -0.357 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 89 Average Difference: 0.017 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 75 Average Difference: -0.192 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 82 Average Difference: -0.272 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 75 Average Difference: -0.257 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 79 Average Difference: -0.158 +/- 0.521 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.607 0.433 RESID 11 (S): N 116.840 116.840 109.486 7.354 RESID 11 (S): HA 4.430 4.430 4.447 -0.017 RESID 11 (S): C 174.630 174.630 174.245 0.385 RESID 11 (S): CA 58.350 58.350 58.566 -0.217 RESID 11 (S): CB 64.120 64.120 63.635 0.485 RESID 11 (S): H 8.360 8.360 8.258 0.102 RESID 12 (S): N 118.030 118.030 115.711 2.319 RESID 12 (S): HA 4.440 4.440 4.614 -0.174 RESID 12 (S): C 174.880 174.880 173.803 1.077 RESID 12 (S): CA 58.680 58.680 59.080 -0.400 RESID 12 (S): CB 63.890 63.890 64.548 -0.658 RESID 12 (S): H 8.490 8.490 8.389 0.101 RESID 13 (G): N 110.450 110.450 111.123 -0.673 RESID 13 (G): C 173.790 173.790 174.521 -0.731 RESID 13 (G): CA 45.460 45.460 45.012 0.448 RESID 13 (G): H 8.390 8.390 7.955 0.435 RESID 14 (L): N 121.310 121.310 126.767 -5.457 RESID 14 (L): HA 4.340 4.340 4.419 -0.079 RESID 14 (L): C 176.930 176.930 177.579 -0.649 RESID 14 (L): CA 55.200 55.200 55.933 -0.733 RESID 14 (L): CB 42.600 42.600 42.029 0.571 RESID 14 (L): H 8.020 8.020 8.567 -0.547 RESID 15 (V): N 121.550 121.550 116.979 4.571 RESID 15 (V): HA 4.370 4.370 3.880 0.490 RESID 15 (V): CA 59.720 59.720 61.836 -2.116 RESID 15 (V): CB 32.770 32.770 30.190 2.580 RESID 15 (V): H 8.030 8.030 8.117 -0.087 RESID 16 (P): HA 4.370 4.370 4.466 -0.096 RESID 16 (P): C 176.720 176.720 177.954 -1.234 RESID 16 (P): CA 62.650 62.650 62.904 -0.254 RESID 16 (P): CB 32.240 32.240 32.334 -0.094 RESID 17 (R): N 121.890 121.890 114.909 6.981 RESID 17 (R): HA 4.280 4.280 4.019 0.261 RESID 17 (R): C 176.940 176.940 176.566 0.374 RESID 17 (R): CA 56.360 56.360 57.771 -1.411 RESID 17 (R): CB 31.050 31.050 28.512 2.538 RESID 17 (R): H 8.450 8.450 8.752 -0.302 RESID 18 (G): N 110.160 110.160 111.095 -0.935 RESID 18 (G): C 174.110 174.110 173.867 0.243 RESID 18 (G): CA 45.390 45.390 45.281 0.109 RESID 18 (G): H 8.480 8.480 8.214 0.266 RESID 19 (S): N 115.500 115.500 117.347 -1.847 RESID 19 (S): HA 4.400 4.400 4.563 -0.163 RESID 19 (S): C 174.380 174.380 174.875 -0.495 RESID 19 (S): CA 58.610 58.610 57.772 0.839 RESID 19 (S): CB 63.830 63.830 64.155 -0.325 RESID 19 (S): H 8.210 8.210 8.103 0.107 RESID 20 (H): N 120.770 120.770 119.492 1.278 RESID 20 (H): HA 4.610 4.610 4.808 -0.198 RESID 20 (H): C 174.870 174.870 176.188 -1.318 RESID 20 (H): CA 56.130 56.130 56.970 -0.840 RESID 20 (H): CB 29.710 29.710 30.816 -1.106 RESID 20 (H): H 8.590 8.590 8.617 -0.027 RESID 21 (M): N 121.440 121.440 120.522 0.918 RESID 21 (M): HA 4.470 4.470 4.493 -0.023 RESID 21 (M): C 176.030 176.030 176.033 -0.003 RESID 21 (M): CA 55.490 55.490 56.208 -0.718 RESID 21 (M): CB 33.170 33.170 31.815 1.355 RESID 21 (M): H 8.310 8.310 8.138 0.172 RESID 22 (S): N 116.860 116.860 118.757 -1.897 RESID 22 (S): HA 4.430 4.430 4.519 -0.089 RESID 22 (S): C 174.630 174.630 175.429 -0.799 RESID 22 (S): CA 58.410 58.410 57.951 0.459 RESID 22 (S): CB 64.030 64.030 63.139 0.891 RESID 22 (S): H 8.340 8.340 8.791 -0.451 RESID 23 (D): N 122.660 122.660 122.279 0.381 RESID 23 (D): HA 4.550 4.550 4.590 -0.040 RESID 23 (D): C 176.860 176.860 177.507 -0.647 RESID 23 (D): CA 55.330 55.330 56.263 -0.933 RESID 23 (D): CB 41.000 41.000 40.434 0.566 RESID 23 (D): H 8.540 8.540 8.492 0.048 RESID 24 (E): N 120.400 120.400 117.842 2.558 RESID 24 (E): HA 4.140 4.140 4.092 0.048 RESID 24 (E): C 177.540 177.540 177.373 0.167 RESID 24 (E): CA 58.360 58.360 58.222 0.138 RESID 24 (E): CB 29.750 29.750 29.191 0.559 RESID 24 (E): H 8.610 8.610 8.431 0.179 RESID 25 (K): N 120.390 120.390 117.817 2.573 RESID 25 (K): HA 4.190 4.190 4.288 -0.098 RESID 25 (K): C 177.490 177.490 178.416 -0.926 RESID 25 (K): CA 58.110 58.110 58.054 0.056 RESID 25 (K): CB 32.490 32.490 33.170 -0.680 RESID 25 (K): H 8.210 8.210 7.526 0.684 RESID 26 (T): N 114.880 114.880 116.245 -1.365 RESID 26 (T): HA 4.040 4.040 4.141 -0.101 RESID 26 (T): C 175.430 175.430 176.578 -1.148 RESID 26 (T): CA 64.620 64.620 65.835 -1.215 RESID 26 (T): CB 69.110 69.110 68.503 0.607 RESID 26 (T): H 8.080 8.080 7.662 0.418 RESID 27 (Q): N 120.940 120.940 121.792 -0.852 RESID 27 (Q): HA 4.190 4.190 4.111 0.079 RESID 27 (Q): C 177.280 177.280 177.458 -0.178 RESID 27 (Q): CA 57.550 57.550 58.454 -0.904 RESID 27 (Q): CB 29.090 29.090 28.612 0.478 RESID 27 (Q): H 8.240 8.240 7.882 0.358 RESID 28 (L): N 121.860 121.860 119.208 2.652 RESID 28 (L): HA 4.170 4.170 4.328 -0.158 RESID 28 (L): C 177.750 177.750 177.795 -0.045 RESID 28 (L): CA 57.080 57.080 55.701 1.379 RESID 28 (L): CB 42.270 42.270 42.582 -0.312 RESID 28 (L): H 7.950 7.950 7.504 0.446 RESID 29 (I): N 119.260 119.260 119.254 0.006 RESID 29 (I): HA 3.900 3.900 4.020 -0.120 RESID 29 (I): C 177.140 177.140 177.476 -0.336 RESID 29 (I): CA 63.300 63.300 63.244 0.056 RESID 29 (I): CB 38.280 38.280 37.038 1.242 RESID 29 (I): H 7.950 7.950 7.994 -0.044 RESID 30 (E): N 120.500 120.500 119.967 0.533 RESID 30 (E): HA 4.050 4.050 4.411 -0.361 RESID 30 (E): C 177.560 177.560 176.592 0.968 RESID 30 (E): CA 58.090 58.090 57.713 0.377 RESID 30 (E): CB 29.590 29.590 29.396 0.194 RESID 30 (E): H 8.220 8.220 8.070 0.150 RESID 31 (A): N 121.550 121.550 121.061 0.489 RESID 31 (A): HA 4.150 4.150 4.305 -0.155 RESID 31 (A): C 178.550 178.550 178.832 -0.282 RESID 31 (A): CA 53.800 53.800 53.797 0.003 RESID 31 (A): CB 18.630 18.630 19.184 -0.554 RESID 31 (A): H 7.890 7.890 7.602 0.288 RESID 32 (F): N 117.240 117.240 117.954 -0.714 RESID 32 (F): HA 4.300 4.300 4.223 0.077 RESID 32 (F): C 176.210 176.210 177.044 -0.834 RESID 32 (F): CA 59.340 59.340 60.712 -1.372 RESID 32 (F): CB 39.750 39.750 38.744 1.006 RESID 32 (F): H 7.930 7.930 7.545 0.385 RESID 33 (Y): N 119.050 119.050 115.519 3.531 RESID 33 (Y): HA 4.330 4.330 4.663 -0.333 RESID 33 (Y): C 175.680 175.680 175.672 0.008 RESID 33 (Y): CA 58.920 58.920 58.403 0.517 RESID 33 (Y): CB 38.540 38.540 37.465 1.075 RESID 33 (Y): H 7.950 7.950 8.241 -0.291 RESID 34 (N): N 118.390 118.390 118.941 -0.551 RESID 34 (N): HA 4.630 4.630 4.866 -0.236 RESID 34 (N): C 174.810 174.810 174.013 0.797 RESID 34 (N): CA 53.150 53.150 53.690 -0.540 RESID 34 (N): CB 38.980 38.980 39.894 -0.914 RESID 34 (N): H 7.960 7.960 8.001 -0.041 RESID 35 (F): N 120.670 120.670 119.901 0.769 RESID 35 (F): HA 4.450 4.450 4.501 -0.051 RESID 35 (F): C 175.310 175.310 173.482 1.828 RESID 35 (F): CA 58.320 58.320 58.420 -0.101 RESID 35 (F): CB 39.420 39.420 40.127 -0.707 RESID 35 (F): H 7.830 7.830 7.892 -0.062 RESID 36 (D): N 122.400 122.400 122.397 0.003 RESID 36 (D): HA 4.590 4.590 4.807 -0.217 RESID 36 (D): C 176.150 176.150 175.689 0.461 RESID 36 (D): CA 54.070 54.070 53.178 0.892 RESID 36 (D): CB 41.320 41.320 41.259 0.061 RESID 36 (D): H 8.180 8.180 8.441 -0.261 RESID 37 (G): N 108.560 108.560 108.180 0.380 RESID 37 (G): C 173.660 173.660 173.593 0.067 RESID 37 (G): CA 45.610 45.610 44.553 1.056 RESID 37 (G): H 7.680 7.680 6.928 0.752 RESID 38 (D): N 120.010 120.010 118.725 1.285 RESID 38 (D): HA 4.600 4.600 4.158 0.442 RESID 38 (D): CA 54.260 54.260 54.379 -0.119 RESID 38 (D): CB 41.450 41.450 39.305 2.145 RESID 38 (D): H 8.220 8.220 7.748 0.472 RESID 39 (Y): N 121.030 121.030 116.550 4.480 RESID 39 (Y): HA 4.390 4.390 4.182 0.208 RESID 39 (Y): C 175.290 175.290 177.640 -2.350 RESID 39 (Y): CA 58.200 58.200 58.808 -0.608 RESID 39 (Y): CB 39.170 39.170 36.886 2.284 RESID 39 (Y): H 8.090 8.090 7.200 0.890 RESID 40 (D): N 122.020 122.020 121.680 0.340 RESID 40 (D): HA 4.600 4.600 4.581 0.019 RESID 40 (D): C 175.970 175.970 177.307 -1.337 RESID 40 (D): CA 54.220 54.220 55.026 -0.806 RESID 40 (D): CB 41.520 41.520 40.981 0.539 RESID 40 (D): H 8.200 8.200 8.481 -0.281 RESID 41 (G): N 108.330 108.330 105.057 3.273 RESID 41 (G): C 173.000 173.000 172.533 0.467 RESID 41 (G): CA 45.420 45.420 44.797 0.623 RESID 41 (G): H 7.830 7.830 8.196 -0.366 RESID 42 (F): N 118.600 118.600 118.221 0.379 RESID 42 (F): HA 5.260 5.260 4.983 0.277 RESID 42 (F): C 175.660 175.660 174.318 1.342 RESID 42 (F): CA 57.160 57.160 57.131 0.029 RESID 42 (F): CB 41.170 41.170 42.212 -1.042 RESID 42 (F): H 8.150 8.150 7.747 0.403 RESID 43 (V): N 119.180 119.180 125.608 -6.428 RESID 43 (V): HA 4.670 4.670 4.554 0.116 RESID 43 (V): C 175.110 175.110 174.872 0.238 RESID 43 (V): CA 60.620 60.620 59.972 0.648 RESID 43 (V): CB 32.880 32.880 33.947 -1.067 RESID 43 (V): H 9.070 9.070 8.633 0.437 RESID 44 (S): N 121.380 121.380 124.111 -2.731 RESID 44 (S): HA 4.570 4.570 4.084 0.486 RESID 44 (S): C 175.660 175.660 175.290 0.370 RESID 44 (S): CA 57.720 57.720 57.645 0.075 RESID 44 (S): CB 63.690 63.690 63.233 0.456 RESID 44 (S): H 9.140 9.140 8.537 0.603 RESID 45 (V): N 122.720 122.720 122.931 -0.211 RESID 45 (V): HA 3.500 3.500 3.223 0.277 RESID 45 (V): C 177.240 177.240 177.470 -0.230 RESID 45 (V): CA 66.270 66.270 66.728 -0.458 RESID 45 (V): CB 31.450 31.450 30.856 0.594 RESID 45 (V): H 8.140 8.140 8.329 -0.189 RESID 46 (E): N 118.990 118.990 118.666 0.324 RESID 46 (E): HA 3.980 3.980 3.778 0.202 RESID 46 (E): C 179.460 179.460 179.113 0.347 RESID 46 (E): CA 59.560 59.560 59.658 -0.098 RESID 46 (E): CB 29.160 29.160 28.754 0.406 RESID 46 (E): H 8.230 8.230 7.406 0.824 RESID 47 (E): N 120.120 120.120 118.340 1.780 RESID 47 (E): HA 4.080 4.080 4.192 -0.112 RESID 47 (E): C 179.170 179.170 178.623 0.547 RESID 47 (E): CA 58.890 58.890 58.148 0.742 RESID 47 (E): CB 29.820 29.820 29.746 0.074 RESID 47 (E): H 7.880 7.880 7.988 -0.108 RESID 48 (F): N 120.830 120.830 120.857 -0.027 RESID 48 (F): HA 4.190 4.190 4.217 -0.027 RESID 48 (F): C 176.920 176.920 177.601 -0.681 RESID 48 (F): CA 60.870 60.870 60.407 0.463 RESID 48 (F): CB 39.260 39.260 38.941 0.318 RESID 48 (F): H 8.600 8.600 8.150 0.450 RESID 49 (R): N 118.470 118.470 119.455 -0.985 RESID 49 (R): HA 3.860 3.860 4.083 -0.223 RESID 49 (R): C 178.090 178.090 178.754 -0.664 RESID 49 (R): CA 60.070 60.070 60.447 -0.377 RESID 49 (R): CB 30.140 30.140 29.803 0.337 RESID 49 (R): H 8.650 8.650 9.015 -0.365 RESID 50 (G): N 105.080 105.080 105.415 -0.335 RESID 50 (G): C 175.090 175.090 175.790 -0.700 RESID 50 (G): CA 46.680 46.680 46.864 -0.184 RESID 50 (G): H 7.620 7.620 7.993 -0.373 RESID 51 (I): N 121.440 121.440 121.292 0.148 RESID 51 (I): HA 3.830 3.830 3.929 -0.099 RESID 51 (I): C 178.300 178.300 177.188 1.112 RESID 51 (I): CA 63.840 63.840 64.012 -0.172 RESID 51 (I): CB 38.310 38.310 38.626 -0.315 RESID 51 (I): H 7.470 7.470 7.386 0.084 RESID 52 (I): N 118.930 118.930 119.427 -0.497 RESID 52 (I): HA 3.740 3.740 3.725 0.015 RESID 52 (I): CA 63.760 63.760 63.191 0.569 RESID 52 (I): CB 38.030 38.030 36.735 1.295 RESID 52 (I): H 7.790 7.790 8.520 -0.730 RESID 53 (R): N 120.140 120.140 119.523 0.617 RESID 53 (R): HA 4.090 4.090 3.951 0.139 RESID 53 (R): C 177.380 177.380 177.125 0.255 RESID 53 (R): CA 60.110 60.110 59.328 0.782 RESID 53 (R): CB 29.580 29.580 30.549 -0.970 RESID 53 (R): H 7.930 7.930 8.234 -0.304 RESID 54 (D): N 117.500 117.500 115.474 2.026 RESID 54 (D): HA 4.600 4.600 4.733 -0.133 RESID 54 (D): C 176.930 176.930 176.105 0.825 RESID 54 (D): CA 55.540 55.540 53.634 1.906 RESID 54 (D): CB 41.100 41.100 40.727 0.373 RESID 54 (D): H 7.870 7.870 8.117 -0.247 RESID 55 (G): N 106.370 106.370 108.228 -1.858 RESID 55 (G): C 173.460 173.460 173.919 -0.459 RESID 55 (G): CA 46.000 46.000 45.450 0.550 RESID 55 (G): H 7.880 7.880 7.836 0.044 RESID 56 (L): N 122.630 122.630 122.392 0.238 RESID 56 (L): HA 4.770 4.770 4.716 0.054 RESID 56 (L): CA 52.490 52.490 51.406 1.084 RESID 56 (L): CB 43.120 43.120 42.719 0.401 RESID 56 (L): H 8.220 8.220 7.802 0.418 RESID 57 (P): HA 4.580 4.580 4.472 0.108 RESID 57 (P): C 176.150 176.150 175.565 0.585 RESID 57 (P): CA 62.420 62.420 63.121 -0.701 RESID 57 (P): CB 30.740 30.740 31.639 -0.898 RESID 58 (M): N 121.810 121.810 124.027 -2.217 RESID 58 (M): HA 4.630 4.630 4.553 0.077 RESID 58 (M): C 176.150 176.150 174.430 1.720 RESID 58 (M): CA 55.560 55.560 54.471 1.089 RESID 58 (M): CB 36.820 36.820 36.794 0.027 RESID 58 (M): H 7.690 7.690 8.118 -0.428 RESID 59 (T): N 114.180 114.180 114.654 -0.474 RESID 59 (T): HA 4.450 4.450 4.503 -0.053 RESID 59 (T): C 175.170 175.170 175.885 -0.715 RESID 59 (T): CA 60.780 60.780 60.685 0.095 RESID 59 (T): CB 71.060 71.060 69.552 1.508 RESID 59 (T): H 8.940 8.940 8.215 0.725 RESID 60 (E): N 120.620 120.620 125.016 -4.396 RESID 60 (E): HA 4.010 4.010 3.710 0.300 RESID 60 (E): C 179.010 179.010 178.089 0.921 RESID 60 (E): CA 59.820 59.820 59.421 0.399 RESID 60 (E): CB 29.050 29.050 28.542 0.508 RESID 60 (E): H 8.850 8.850 8.926 -0.076 RESID 61 (A): N 121.080 121.080 122.187 -1.107 RESID 61 (A): HA 4.140 4.140 3.952 0.188 RESID 61 (A): C 180.350 180.350 180.020 0.330 RESID 61 (A): CA 55.090 55.090 55.156 -0.066 RESID 61 (A): CB 18.210 18.210 17.772 0.438 RESID 61 (A): H 8.370 8.370 8.392 -0.022 RESID 62 (E): N 118.890 118.890 118.824 0.066 RESID 62 (E): HA 4.000 4.000 3.524 0.476 RESID 62 (E): C 179.690 179.690 178.655 1.035 RESID 62 (E): CA 58.990 58.990 58.328 0.662 RESID 62 (E): CB 30.310 30.310 28.452 1.858 RESID 62 (E): H 7.680 7.680 7.601 0.079 RESID 63 (I): N 122.340 122.340 119.830 2.510 RESID 63 (I): HA 3.570 3.570 3.205 0.365 RESID 63 (I): C 177.260 177.260 178.247 -0.987 RESID 63 (I): CA 65.890 65.890 64.618 1.272 RESID 63 (I): CB 37.980 37.980 36.923 1.057 RESID 63 (I): H 8.420 8.420 7.579 0.841 RESID 64 (T): N 116.970 116.970 115.459 1.511 RESID 64 (T): HA 3.940 3.940 3.910 0.030 RESID 64 (T): C 176.520 176.520 176.763 -0.243 RESID 64 (T): CA 67.060 67.060 67.302 -0.242 RESID 64 (T): CB 68.750 68.750 68.348 0.402 RESID 64 (T): H 8.310 8.310 8.451 -0.141 RESID 65 (E): N 120.760 120.760 119.733 1.027 RESID 65 (E): HA 4.030 4.030 4.170 -0.140 RESID 65 (E): C 175.830 175.830 178.411 -2.581 RESID 65 (E): CA 59.500 59.500 58.639 0.861 RESID 65 (E): CB 29.770 29.770 29.531 0.239 RESID 65 (E): H 7.970 7.970 8.571 -0.601 RESID 66 (F): N 120.940 120.940 118.199 2.741 RESID 66 (F): HA 4.240 4.240 4.413 -0.173 RESID 66 (F): C 177.330 177.330 177.359 -0.029 RESID 66 (F): CA 61.200 61.200 58.532 2.668 RESID 66 (F): CB 38.530 38.530 39.160 -0.630 RESID 66 (F): H 8.100 8.100 7.836 0.264 RESID 67 (F): N 118.110 118.110 119.394 -1.284 RESID 67 (F): HA 3.950 3.950 4.430 -0.480 RESID 67 (F): C 178.090 178.090 177.232 0.858 RESID 67 (F): CA 61.200 61.200 58.953 2.247 RESID 67 (F): CB 38.250 38.250 38.538 -0.289 RESID 67 (F): H 8.380 8.380 8.575 -0.195 RESID 68 (E): N 119.650 119.650 117.137 2.513 RESID 68 (E): HA 4.010 4.010 4.357 -0.347 RESID 68 (E): C 177.910 177.910 176.827 1.083 RESID 68 (E): CA 59.240 59.240 57.867 1.373 RESID 68 (E): CB 29.370 29.370 30.261 -0.891 RESID 68 (E): H 8.230 8.230 8.070 0.160 RESID 69 (A): N 119.090 119.090 120.245 -1.155 RESID 69 (A): HA 4.180 4.180 4.453 -0.273 RESID 69 (A): C 179.030 179.030 178.307 0.723 RESID 69 (A): CA 53.600 53.600 53.391 0.209 RESID 69 (A): CB 18.780 18.780 18.709 0.071 RESID 69 (A): H 7.340 7.340 7.750 -0.410 RESID 70 (A): N 118.670 118.670 120.157 -1.487 RESID 70 (A): HA 4.020 4.020 4.323 -0.303 RESID 70 (A): C 176.820 176.820 176.723 0.097 RESID 70 (A): CA 53.090 53.090 52.718 0.372 RESID 70 (A): CB 19.610 19.610 20.255 -0.645 RESID 70 (A): H 8.050 8.050 7.821 0.229 RESID 71 (D): N 116.780 116.780 117.479 -0.699 RESID 71 (D): HA 5.220 5.220 5.146 0.074 RESID 71 (D): CA 52.150 52.150 51.033 1.117 RESID 71 (D): CB 40.910 40.910 43.385 -2.475 RESID 71 (D): H 8.010 8.010 7.612 0.398 RESID 72 (P): HA 4.470 4.470 4.411 0.059 RESID 72 (P): C 177.970 177.970 177.080 0.890 RESID 72 (P): CA 64.910 64.910 64.659 0.251 RESID 72 (P): CB 31.880 31.880 32.387 -0.507 RESID 73 (N): N 114.930 114.930 115.074 -0.144 RESID 73 (N): HA 4.880 4.880 4.670 0.210 RESID 73 (N): C 174.880 174.880 174.582 0.298 RESID 73 (N): CA 52.840 52.840 53.253 -0.413 RESID 73 (N): CB 38.380 38.380 38.691 -0.311 RESID 73 (N): H 9.030 9.030 8.331 0.699 RESID 74 (N): N 118.340 118.340 114.132 4.208 RESID 74 (N): HA 4.360 4.360 4.500 -0.140 RESID 74 (N): CA 54.590 54.590 54.097 0.493 RESID 74 (N): CB 37.160 37.160 37.132 0.028 RESID 74 (N): H 8.320 8.320 8.215 0.105 RESID 75 (T): N 113.450 113.450 116.057 -2.607 RESID 75 (T): HA 4.210 4.210 4.460 -0.250 RESID 75 (T): CA 63.410 63.410 60.895 2.515 RESID 75 (T): CB 70.540 70.540 67.539 3.001 RESID 75 (T): H 9.870 9.870 8.039 1.831 RESID 76 (G): N 111.810 111.810 109.421 2.389 RESID 76 (G): C 173.670 173.670 173.701 -0.031 RESID 76 (G): CA 45.120 45.120 45.968 -0.848 RESID 76 (G): H 10.250 10.250 7.688 2.562 RESID 77 (F): N 120.560 120.560 117.931 2.629 RESID 77 (F): HA 5.150 5.150 4.943 0.207 RESID 77 (F): CA 57.180 57.180 57.337 -0.158 RESID 77 (F): CB 43.500 43.500 42.771 0.729 RESID 77 (F): H 8.110 8.110 7.483 0.627 RESID 78 (I): N 116.410 116.410 120.949 -4.539 RESID 78 (I): HA 4.390 4.390 4.395 -0.005 RESID 78 (I): C 174.770 174.770 174.377 0.393 RESID 78 (I): CA 59.190 59.190 59.757 -0.567 RESID 78 (I): CB 41.180 41.180 41.614 -0.433 RESID 78 (I): H 8.930 8.930 8.112 0.818 RESID 79 (D): N 125.220 125.220 125.318 -0.098 RESID 79 (D): HA 4.500 4.500 5.082 -0.582 RESID 79 (D): C 176.490 176.490 177.130 -0.640 RESID 79 (D): CA 53.310 53.310 53.132 0.178 RESID 79 (D): CB 41.370 41.370 41.306 0.064 RESID 79 (D): H 8.610 8.610 8.850 -0.240 RESID 80 (Y): N 125.760 125.760 127.735 -1.975 RESID 80 (Y): HA 3.990 3.990 4.074 -0.084 RESID 80 (Y): C 177.140 177.140 176.872 0.268 RESID 80 (Y): CA 61.580 61.580 62.529 -0.949 RESID 80 (Y): CB 38.890 38.890 38.565 0.325 RESID 80 (Y): H 8.460 8.460 8.542 -0.082 RESID 81 (K): N 118.320 118.320 118.405 -0.085 RESID 81 (K): HA 3.900 3.900 3.975 -0.075 RESID 81 (K): C 179.090 179.090 178.593 0.497 RESID 81 (K): CA 59.580 59.580 59.648 -0.068 RESID 81 (K): CB 31.760 31.760 31.709 0.051 RESID 81 (K): H 8.410 8.410 8.086 0.324 RESID 82 (A): N 122.050 122.050 121.618 0.432 RESID 82 (A): HA 4.130 4.130 4.170 -0.040 RESID 82 (A): C 179.740 179.740 179.615 0.125 RESID 82 (A): CA 54.520 54.520 54.775 -0.255 RESID 82 (A): CB 18.540 18.540 18.327 0.213 RESID 82 (A): H 7.770 7.770 7.904 -0.134 RESID 83 (F): N 117.810 117.810 116.651 1.159 RESID 83 (F): HA 4.290 4.290 4.453 -0.163 RESID 83 (F): C 176.460 176.460 176.700 -0.240 RESID 83 (F): CA 60.030 60.030 59.243 0.787 RESID 83 (F): CB 39.520 39.520 40.212 -0.691 RESID 83 (F): H 7.780 7.780 7.869 -0.089 RESID 84 (A): N 121.530 121.530 121.752 -0.222 RESID 84 (A): HA 3.660 3.660 4.175 -0.515 RESID 84 (A): C 179.010 179.010 178.821 0.189 RESID 84 (A): CA 55.030 55.030 53.918 1.112 RESID 84 (A): CB 18.130 18.130 18.634 -0.504 RESID 84 (A): H 8.290 8.290 8.271 0.019 RESID 85 (A): N 117.720 117.720 120.377 -2.657 RESID 85 (A): HA 4.080 4.080 4.243 -0.163 RESID 85 (A): C 179.570 179.570 178.409 1.161 RESID 85 (A): CA 54.370 54.370 54.604 -0.234 RESID 85 (A): CB 18.290 18.290 18.425 -0.135 RESID 85 (A): H 7.700 7.700 8.572 -0.872 RESID 86 (M): N 116.570 116.570 114.836 1.734 RESID 86 (M): HA 4.160 4.160 4.162 -0.002 RESID 86 (M): C 177.360 177.360 177.425 -0.065 RESID 86 (M): CA 57.380 57.380 57.574 -0.194 RESID 86 (M): CB 32.720 32.720 32.592 0.129 RESID 86 (M): H 7.560 7.560 7.469 0.091 RESID 87 (L): N 119.090 119.090 116.843 2.247 RESID 87 (L): HA 3.970 3.970 4.285 -0.315 RESID 87 (L): C 177.420 177.420 176.664 0.756 RESID 87 (L): CA 56.290 56.290 55.041 1.249 RESID 87 (L): CB 42.280 42.280 42.636 -0.356 RESID 87 (L): H 7.570 7.570 7.182 0.388 RESID 88 (Y): N 117.060 117.060 116.037 1.023 RESID 88 (Y): HA 4.590 4.590 4.776 -0.186 RESID 88 (Y): C 175.870 175.870 175.300 0.570 RESID 88 (Y): CA 57.840 57.840 55.315 2.526 RESID 88 (Y): CB 38.640 38.640 37.647 0.993 RESID 88 (Y): H 7.740 7.740 7.300 0.440 RESID 89 (S): N 115.980 115.980 118.796 -2.816 RESID 89 (S): HA 4.440 4.440 4.382 0.058 RESID 89 (S): C 174.460 174.460 174.934 -0.474 RESID 89 (S): CA 58.350 58.350 59.012 -0.662 RESID 89 (S): CB 63.990 63.990 62.249 1.741 RESID 89 (S): H 7.880 7.880 8.140 -0.260 RESID 90 (V): N 120.910 120.910 119.055 1.855 RESID 90 (V): HA 4.140 4.140 3.759 0.381 RESID 90 (V): C 175.720 175.720 174.316 1.404 RESID 90 (V): CA 62.270 62.270 63.153 -0.883 RESID 90 (V): CB 32.840 32.840 30.155 2.685 RESID 90 (V): H 8.020 8.020 8.411 -0.391 RESID 91 (D): N 123.620 123.620 119.363 4.257 RESID 91 (D): HA 4.630 4.630 4.590 0.040 RESID 91 (D): C 176.000 176.000 176.612 -0.612 RESID 91 (D): CA 54.510 54.510 54.319 0.191 RESID 91 (D): CB 41.440 41.440 41.342 0.098 RESID 91 (D): H 8.310 8.310 8.006 0.304 RESID 92 (E): N 122.170 122.170 120.469 1.701 RESID 92 (E): HA 4.360 4.360 4.367 -0.007 RESID 92 (E): C 175.660 175.660 176.798 -1.138 RESID 92 (E): CA 56.490 56.490 56.823 -0.333 RESID 92 (E): CB 32.850 32.850 30.611 2.239 RESID 92 (E): H 8.320 8.320 8.507 -0.187 N HA C CA CB H RESID 11 (S): 7.354 -0.017 0.385 -0.217 0.485 0.102 RESID 12 (S): 2.319 -0.174 1.077 -0.400 -0.658 0.101 RESID 13 (G): -0.673 ----- -0.731 0.448 ----- 0.435 RESID 14 (L): -5.457 -0.079 -0.649 -0.733 0.571 -0.547 RESID 15 (V): 4.571 0.490 ----- -2.116 2.580 -0.087 RESID 16 (P): ----- -0.096 -1.234 -0.254 -0.094 ----- RESID 17 (R): 6.981 0.261 0.374 -1.411 2.538 -0.302 RESID 18 (G): -0.935 ----- 0.243 0.109 ----- 0.266 RESID 19 (S): -1.847 -0.163 -0.495 0.839 -0.325 0.107 RESID 20 (H): 1.278 -0.198 -1.318 -0.840 -1.106 -0.027 RESID 21 (M): 0.918 -0.023 -0.003 -0.718 1.355 0.172 RESID 22 (S): -1.897 -0.089 -0.799 0.459 0.891 -0.451 RESID 23 (D): 0.381 -0.040 -0.647 -0.933 0.566 0.048 RESID 24 (E): 2.558 0.048 0.167 0.138 0.559 0.179 RESID 25 (K): 2.573 -0.098 -0.926 0.056 -0.680 0.684 RESID 26 (T): -1.365 -0.101 -1.148 -1.215 0.607 0.418 RESID 27 (Q): -0.852 0.079 -0.178 -0.904 0.478 0.358 RESID 28 (L): 2.652 -0.158 -0.045 1.379 -0.312 0.446 RESID 29 (I): 0.006 -0.120 -0.336 0.056 1.242 -0.044 RESID 30 (E): 0.533 -0.361 0.968 0.377 0.194 0.150 RESID 31 (A): 0.489 -0.155 -0.282 0.003 -0.554 0.288 RESID 32 (F): -0.714 0.077 -0.834 -1.372 1.006 0.385 RESID 33 (Y): 3.531 -0.333 0.008 0.517 1.075 -0.291 RESID 34 (N): -0.551 -0.236 0.797 -0.540 -0.914 -0.041 RESID 35 (F): 0.769 -0.051 1.828 -0.101 -0.707 -0.062 RESID 36 (D): 0.003 -0.217 0.461 0.892 0.061 -0.261 RESID 37 (G): 0.380 ----- 0.067 1.056 ----- 0.752 RESID 38 (D): 1.285 0.442 ----- -0.119 2.145 0.472 RESID 39 (Y): 4.480 0.208 -2.350 -0.608 2.284 0.890 RESID 40 (D): 0.340 0.019 -1.337 -0.806 0.539 -0.281 RESID 41 (G): 3.273 ----- 0.467 0.623 ----- -0.366 RESID 42 (F): 0.379 0.277 1.342 0.029 -1.042 0.403 RESID 43 (V): -6.428 0.116 0.238 0.648 -1.067 0.437 RESID 44 (S): -2.731 0.486 0.370 0.075 0.456 0.603 RESID 45 (V): -0.211 0.277 -0.230 -0.458 0.594 -0.189 RESID 46 (E): 0.324 0.202 0.347 -0.098 0.406 0.824 RESID 47 (E): 1.780 -0.112 0.547 0.742 0.074 -0.108 RESID 48 (F): -0.027 -0.027 -0.681 0.463 0.318 0.450 RESID 49 (R): -0.985 -0.223 -0.664 -0.377 0.337 -0.365 RESID 50 (G): -0.335 ----- -0.700 -0.184 ----- -0.373 RESID 51 (I): 0.148 -0.099 1.112 -0.172 -0.315 0.084 RESID 52 (I): -0.497 0.015 ----- 0.569 1.295 -0.730 RESID 53 (R): 0.617 0.139 0.255 0.782 -0.970 -0.304 RESID 54 (D): 2.026 -0.133 0.825 1.906 0.373 -0.247 RESID 55 (G): -1.858 ----- -0.459 0.550 ----- 0.044 RESID 56 (L): 0.238 0.054 ----- 1.084 0.401 0.418 RESID 57 (P): ----- 0.108 0.585 -0.701 -0.898 ----- RESID 58 (M): -2.217 0.077 1.720 1.089 0.027 -0.428 RESID 59 (T): -0.474 -0.053 -0.715 0.095 1.508 0.725 RESID 60 (E): -4.396 0.300 0.921 0.399 0.508 -0.076 RESID 61 (A): -1.107 0.188 0.330 -0.066 0.438 -0.022 RESID 62 (E): 0.066 0.476 1.035 0.662 1.858 0.079 RESID 63 (I): 2.510 0.365 -0.987 1.272 1.057 0.841 RESID 64 (T): 1.511 0.030 -0.243 -0.242 0.402 -0.141 RESID 65 (E): 1.027 -0.140 -2.581 0.861 0.239 -0.601 RESID 66 (F): 2.741 -0.173 -0.029 2.668 -0.630 0.264 RESID 67 (F): -1.284 -0.480 0.858 2.247 -0.289 -0.195 RESID 68 (E): 2.513 -0.347 1.083 1.373 -0.891 0.160 RESID 69 (A): -1.155 -0.273 0.723 0.209 0.071 -0.410 RESID 70 (A): -1.487 -0.303 0.097 0.372 -0.645 0.229 RESID 71 (D): -0.699 0.074 ----- 1.117 -2.475 0.398 RESID 72 (P): ----- 0.059 0.890 0.251 -0.507 ----- RESID 73 (N): -0.144 0.210 0.298 -0.413 -0.311 0.699 RESID 74 (N): 4.208 -0.140 ----- 0.493 0.028 0.105 RESID 75 (T): -2.607 -0.250 ----- 2.515 3.001 1.831 RESID 76 (G): 2.389 ----- -0.031 -0.848 ----- 2.562 RESID 77 (F): 2.629 0.207 ----- -0.158 0.729 0.627 RESID 78 (I): -4.539 -0.005 0.393 -0.567 -0.433 0.818 RESID 79 (D): -0.098 -0.582 -0.640 0.178 0.064 -0.240 RESID 80 (Y): -1.975 -0.084 0.268 -0.949 0.325 -0.082 RESID 81 (K): -0.085 -0.075 0.497 -0.068 0.051 0.324 RESID 82 (A): 0.432 -0.040 0.125 -0.255 0.213 -0.134 RESID 83 (F): 1.159 -0.163 -0.240 0.787 -0.691 -0.089 RESID 84 (A): -0.222 -0.515 0.189 1.112 -0.504 0.019 RESID 85 (A): -2.657 -0.163 1.161 -0.234 -0.135 -0.872 RESID 86 (M): 1.734 -0.002 -0.065 -0.194 0.129 0.091 RESID 87 (L): 2.247 -0.315 0.756 1.249 -0.356 0.388 RESID 88 (Y): 1.023 -0.186 0.570 2.526 0.993 0.440 RESID 89 (S): -2.816 0.058 -0.474 -0.662 1.741 -0.260 RESID 90 (V): 1.855 0.381 1.404 -0.883 2.685 -0.391 RESID 91 (D): 4.257 0.040 -0.612 0.191 0.098 0.304 RESID 92 (E): 1.701 -0.007 -1.138 -0.333 2.239 -0.187 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 79 Average Difference: -0.391 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 89 Average Difference: -0.005 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 75 Average Difference: -0.032 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 82 Average Difference: -0.175 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 75 Average Difference: -0.324 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 79 Average Difference: -0.142 +/- 0.516 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.874 0.166 RESID 11 (S): N 116.840 116.840 110.636 6.204 RESID 11 (S): HA 4.430 4.430 4.434 -0.004 RESID 11 (S): C 174.630 174.630 173.513 1.117 RESID 11 (S): CA 58.350 58.350 58.278 0.072 RESID 11 (S): CB 64.120 64.120 63.334 0.786 RESID 11 (S): H 8.360 8.360 7.784 0.576 RESID 12 (S): N 118.030 118.030 114.994 3.036 RESID 12 (S): HA 4.440 4.440 4.244 0.196 RESID 12 (S): C 174.880 174.880 174.195 0.685 RESID 12 (S): CA 58.680 58.680 58.642 0.039 RESID 12 (S): CB 63.890 63.890 63.472 0.418 RESID 12 (S): H 8.490 8.490 8.070 0.420 RESID 13 (G): N 110.450 110.450 108.376 2.074 RESID 13 (G): C 173.790 173.790 173.600 0.190 RESID 13 (G): CA 45.460 45.460 45.205 0.255 RESID 13 (G): H 8.390 8.390 8.335 0.055 RESID 14 (L): N 121.310 121.310 123.112 -1.802 RESID 14 (L): HA 4.340 4.340 4.346 -0.006 RESID 14 (L): C 176.930 176.930 177.025 -0.095 RESID 14 (L): CA 55.200 55.200 54.622 0.578 RESID 14 (L): CB 42.600 42.600 43.022 -0.422 RESID 14 (L): H 8.020 8.020 8.068 -0.048 RESID 15 (V): N 121.550 121.550 125.288 -3.738 RESID 15 (V): HA 4.370 4.370 4.072 0.298 RESID 15 (V): CA 59.720 59.720 61.890 -2.170 RESID 15 (V): CB 32.770 32.770 32.863 -0.093 RESID 15 (V): H 8.030 8.030 8.649 -0.619 RESID 16 (P): HA 4.370 4.370 4.373 -0.003 RESID 16 (P): C 176.720 176.720 176.829 -0.109 RESID 16 (P): CA 62.650 62.650 64.505 -1.855 RESID 16 (P): CB 32.240 32.240 31.879 0.361 RESID 17 (R): N 121.890 121.890 116.707 5.183 RESID 17 (R): HA 4.280 4.280 4.413 -0.133 RESID 17 (R): C 176.940 176.940 175.276 1.664 RESID 17 (R): CA 56.360 56.360 55.354 1.006 RESID 17 (R): CB 31.050 31.050 31.862 -0.812 RESID 17 (R): H 8.450 8.450 7.712 0.738 RESID 18 (G): N 110.160 110.160 109.816 0.344 RESID 18 (G): C 174.110 174.110 174.628 -0.518 RESID 18 (G): CA 45.390 45.390 45.085 0.305 RESID 18 (G): H 8.480 8.480 8.450 0.030 RESID 19 (S): N 115.500 115.500 118.250 -2.750 RESID 19 (S): HA 4.400 4.400 4.250 0.150 RESID 19 (S): C 174.380 174.380 174.763 -0.383 RESID 19 (S): CA 58.610 58.610 58.458 0.152 RESID 19 (S): CB 63.830 63.830 64.020 -0.190 RESID 19 (S): H 8.210 8.210 8.093 0.117 RESID 20 (H): N 120.770 120.770 119.693 1.077 RESID 20 (H): HA 4.610 4.610 4.686 -0.076 RESID 20 (H): C 174.870 174.870 173.886 0.984 RESID 20 (H): CA 56.130 56.130 55.140 0.990 RESID 20 (H): CB 29.710 29.710 29.614 0.096 RESID 20 (H): H 8.590 8.590 8.206 0.384 RESID 21 (M): N 121.440 121.440 121.316 0.124 RESID 21 (M): HA 4.470 4.470 4.768 -0.298 RESID 21 (M): C 176.030 176.030 176.115 -0.085 RESID 21 (M): CA 55.490 55.490 55.160 0.330 RESID 21 (M): CB 33.170 33.170 33.147 0.023 RESID 21 (M): H 8.310 8.310 7.585 0.725 RESID 22 (S): N 116.860 116.860 120.537 -3.677 RESID 22 (S): HA 4.430 4.430 4.534 -0.104 RESID 22 (S): C 174.630 174.630 174.985 -0.355 RESID 22 (S): CA 58.410 58.410 58.322 0.088 RESID 22 (S): CB 64.030 64.030 63.163 0.867 RESID 22 (S): H 8.340 8.340 8.852 -0.512 RESID 23 (D): N 122.660 122.660 123.597 -0.937 RESID 23 (D): HA 4.550 4.550 4.560 -0.010 RESID 23 (D): C 176.860 176.860 177.830 -0.970 RESID 23 (D): CA 55.330 55.330 56.161 -0.831 RESID 23 (D): CB 41.000 41.000 40.075 0.925 RESID 23 (D): H 8.540 8.540 8.699 -0.159 RESID 24 (E): N 120.400 120.400 119.623 0.777 RESID 24 (E): HA 4.140 4.140 4.114 0.026 RESID 24 (E): C 177.540 177.540 177.486 0.054 RESID 24 (E): CA 58.360 58.360 58.357 0.003 RESID 24 (E): CB 29.750 29.750 29.605 0.145 RESID 24 (E): H 8.610 8.610 7.758 0.852 RESID 25 (K): N 120.390 120.390 118.020 2.370 RESID 25 (K): HA 4.190 4.190 4.285 -0.095 RESID 25 (K): C 177.490 177.490 178.353 -0.863 RESID 25 (K): CA 58.110 58.110 58.156 -0.046 RESID 25 (K): CB 32.490 32.490 33.035 -0.545 RESID 25 (K): H 8.210 8.210 7.476 0.734 RESID 26 (T): N 114.880 114.880 115.502 -0.622 RESID 26 (T): HA 4.040 4.040 4.129 -0.089 RESID 26 (T): C 175.430 175.430 176.665 -1.235 RESID 26 (T): CA 64.620 64.620 65.724 -1.104 RESID 26 (T): CB 69.110 69.110 68.574 0.536 RESID 26 (T): H 8.080 8.080 7.504 0.576 RESID 27 (Q): N 120.940 120.940 122.671 -1.731 RESID 27 (Q): HA 4.190 4.190 4.112 0.078 RESID 27 (Q): C 177.280 177.280 177.168 0.112 RESID 27 (Q): CA 57.550 57.550 58.443 -0.893 RESID 27 (Q): CB 29.090 29.090 28.522 0.568 RESID 27 (Q): H 8.240 8.240 7.872 0.368 RESID 28 (L): N 121.860 121.860 118.173 3.687 RESID 28 (L): HA 4.170 4.170 4.388 -0.218 RESID 28 (L): C 177.750 177.750 177.790 -0.040 RESID 28 (L): CA 57.080 57.080 55.448 1.632 RESID 28 (L): CB 42.270 42.270 42.594 -0.325 RESID 28 (L): H 7.950 7.950 7.480 0.470 RESID 29 (I): N 119.260 119.260 118.906 0.354 RESID 29 (I): HA 3.900 3.900 3.935 -0.035 RESID 29 (I): C 177.140 177.140 177.822 -0.682 RESID 29 (I): CA 63.300 63.300 63.476 -0.176 RESID 29 (I): CB 38.280 38.280 36.987 1.293 RESID 29 (I): H 7.950 7.950 7.972 -0.022 RESID 30 (E): N 120.500 120.500 119.009 1.491 RESID 30 (E): HA 4.050 4.050 4.417 -0.367 RESID 30 (E): C 177.560 177.560 176.314 1.246 RESID 30 (E): CA 58.090 58.090 57.953 0.137 RESID 30 (E): CB 29.590 29.590 28.957 0.633 RESID 30 (E): H 8.220 8.220 8.033 0.187 RESID 31 (A): N 121.550 121.550 120.042 1.508 RESID 31 (A): HA 4.150 4.150 4.293 -0.143 RESID 31 (A): C 178.550 178.550 178.703 -0.153 RESID 31 (A): CA 53.800 53.800 53.686 0.114 RESID 31 (A): CB 18.630 18.630 19.210 -0.580 RESID 31 (A): H 7.890 7.890 7.451 0.439 RESID 32 (F): N 117.240 117.240 117.669 -0.429 RESID 32 (F): HA 4.300 4.300 4.170 0.130 RESID 32 (F): C 176.210 176.210 176.628 -0.418 RESID 32 (F): CA 59.340 59.340 60.632 -1.292 RESID 32 (F): CB 39.750 39.750 38.568 1.182 RESID 32 (F): H 7.930 7.930 7.376 0.554 RESID 33 (Y): N 119.050 119.050 115.079 3.971 RESID 33 (Y): HA 4.330 4.330 4.629 -0.299 RESID 33 (Y): C 175.680 175.680 175.550 0.130 RESID 33 (Y): CA 58.920 58.920 57.701 1.219 RESID 33 (Y): CB 38.540 38.540 36.759 1.781 RESID 33 (Y): H 7.950 7.950 7.866 0.084 RESID 34 (N): N 118.390 118.390 117.905 0.485 RESID 34 (N): HA 4.630 4.630 4.957 -0.327 RESID 34 (N): C 174.810 174.810 174.438 0.372 RESID 34 (N): CA 53.150 53.150 53.592 -0.442 RESID 34 (N): CB 38.980 38.980 40.134 -1.154 RESID 34 (N): H 7.960 7.960 7.836 0.124 RESID 35 (F): N 120.670 120.670 119.326 1.344 RESID 35 (F): HA 4.450 4.450 4.550 -0.100 RESID 35 (F): C 175.310 175.310 173.183 2.127 RESID 35 (F): CA 58.320 58.320 58.331 -0.011 RESID 35 (F): CB 39.420 39.420 39.749 -0.329 RESID 35 (F): H 7.830 7.830 7.904 -0.074 RESID 36 (D): N 122.400 122.400 121.169 1.231 RESID 36 (D): HA 4.590 4.590 4.710 -0.120 RESID 36 (D): C 176.150 176.150 176.776 -0.626 RESID 36 (D): CA 54.070 54.070 53.483 0.587 RESID 36 (D): CB 41.320 41.320 40.757 0.563 RESID 36 (D): H 8.180 8.180 8.169 0.011 RESID 37 (G): N 108.560 108.560 108.254 0.306 RESID 37 (G): C 173.660 173.660 173.972 -0.312 RESID 37 (G): CA 45.610 45.610 44.806 0.804 RESID 37 (G): H 7.680 7.680 7.953 -0.273 RESID 38 (D): N 120.010 120.010 118.762 1.248 RESID 38 (D): HA 4.600 4.600 4.140 0.460 RESID 38 (D): CA 54.260 54.260 55.188 -0.928 RESID 38 (D): CB 41.450 41.450 39.917 1.533 RESID 38 (D): H 8.220 8.220 8.067 0.153 RESID 39 (Y): N 121.030 121.030 120.412 0.618 RESID 39 (Y): HA 4.390 4.390 4.584 -0.194 RESID 39 (Y): C 175.290 175.290 174.918 0.372 RESID 39 (Y): CA 58.200 58.200 56.945 1.255 RESID 39 (Y): CB 39.170 39.170 41.390 -2.220 RESID 39 (Y): H 8.090 8.090 7.927 0.163 RESID 40 (D): N 122.020 122.020 122.259 -0.239 RESID 40 (D): HA 4.600 4.600 4.561 0.039 RESID 40 (D): C 175.970 175.970 176.211 -0.241 RESID 40 (D): CA 54.220 54.220 54.221 -0.001 RESID 40 (D): CB 41.520 41.520 42.320 -0.800 RESID 40 (D): H 8.200 8.200 8.427 -0.227 RESID 41 (G): N 108.330 108.330 106.693 1.637 RESID 41 (G): C 173.000 173.000 173.270 -0.270 RESID 41 (G): CA 45.420 45.420 44.666 0.754 RESID 41 (G): H 7.830 7.830 8.445 -0.615 RESID 42 (F): N 118.600 118.600 120.832 -2.232 RESID 42 (F): HA 5.260 5.260 4.467 0.793 RESID 42 (F): C 175.660 175.660 174.671 0.989 RESID 42 (F): CA 57.160 57.160 59.030 -1.870 RESID 42 (F): CB 41.170 41.170 39.548 1.622 RESID 42 (F): H 8.150 8.150 7.517 0.633 RESID 43 (V): N 119.180 119.180 127.667 -8.487 RESID 43 (V): HA 4.670 4.670 4.031 0.639 RESID 43 (V): C 175.110 175.110 173.295 1.815 RESID 43 (V): CA 60.620 60.620 59.714 0.906 RESID 43 (V): CB 32.880 32.880 35.376 -2.496 RESID 43 (V): H 9.070 9.070 7.966 1.104 RESID 44 (S): N 121.380 121.380 121.516 -0.136 RESID 44 (S): HA 4.570 4.570 3.996 0.574 RESID 44 (S): C 175.660 175.660 174.969 0.691 RESID 44 (S): CA 57.720 57.720 56.509 1.211 RESID 44 (S): CB 63.690 63.690 63.252 0.438 RESID 44 (S): H 9.140 9.140 7.983 1.157 RESID 45 (V): N 122.720 122.720 123.985 -1.265 RESID 45 (V): HA 3.500 3.500 3.141 0.359 RESID 45 (V): C 177.240 177.240 177.252 -0.012 RESID 45 (V): CA 66.270 66.270 66.662 -0.392 RESID 45 (V): CB 31.450 31.450 30.933 0.517 RESID 45 (V): H 8.140 8.140 8.173 -0.033 RESID 46 (E): N 118.990 118.990 117.594 1.396 RESID 46 (E): HA 3.980 3.980 3.724 0.256 RESID 46 (E): C 179.460 179.460 179.103 0.357 RESID 46 (E): CA 59.560 59.560 59.238 0.322 RESID 46 (E): CB 29.160 29.160 28.828 0.332 RESID 46 (E): H 8.230 8.230 7.459 0.771 RESID 47 (E): N 120.120 120.120 118.178 1.942 RESID 47 (E): HA 4.080 4.080 4.107 -0.027 RESID 47 (E): C 179.170 179.170 178.529 0.641 RESID 47 (E): CA 58.890 58.890 57.617 1.273 RESID 47 (E): CB 29.820 29.820 29.713 0.107 RESID 47 (E): H 7.880 7.880 7.141 0.739 RESID 48 (F): N 120.830 120.830 120.928 -0.098 RESID 48 (F): HA 4.190 4.190 4.088 0.102 RESID 48 (F): C 176.920 176.920 177.383 -0.463 RESID 48 (F): CA 60.870 60.870 60.526 0.344 RESID 48 (F): CB 39.260 39.260 38.973 0.287 RESID 48 (F): H 8.600 8.600 8.036 0.564 RESID 49 (R): N 118.470 118.470 118.825 -0.355 RESID 49 (R): HA 3.860 3.860 4.071 -0.211 RESID 49 (R): C 178.090 178.090 178.566 -0.476 RESID 49 (R): CA 60.070 60.070 60.226 -0.156 RESID 49 (R): CB 30.140 30.140 29.660 0.480 RESID 49 (R): H 8.650 8.650 8.840 -0.190 RESID 50 (G): N 105.080 105.080 105.603 -0.523 RESID 50 (G): C 175.090 175.090 175.856 -0.766 RESID 50 (G): CA 46.680 46.680 46.772 -0.092 RESID 50 (G): H 7.620 7.620 8.234 -0.614 RESID 51 (I): N 121.440 121.440 121.745 -0.305 RESID 51 (I): HA 3.830 3.830 3.893 -0.063 RESID 51 (I): C 178.300 178.300 177.364 0.936 RESID 51 (I): CA 63.840 63.840 64.142 -0.302 RESID 51 (I): CB 38.310 38.310 38.320 -0.010 RESID 51 (I): H 7.470 7.470 7.302 0.168 RESID 52 (I): N 118.930 118.930 118.853 0.077 RESID 52 (I): HA 3.740 3.740 3.826 -0.086 RESID 52 (I): CA 63.760 63.760 63.507 0.253 RESID 52 (I): CB 38.030 38.030 36.627 1.403 RESID 52 (I): H 7.790 7.790 8.474 -0.684 RESID 53 (R): N 120.140 120.140 120.279 -0.139 RESID 53 (R): HA 4.090 4.090 4.023 0.067 RESID 53 (R): C 177.380 177.380 176.942 0.438 RESID 53 (R): CA 60.110 60.110 59.470 0.640 RESID 53 (R): CB 29.580 29.580 30.455 -0.875 RESID 53 (R): H 7.930 7.930 8.458 -0.528 RESID 54 (D): N 117.500 117.500 117.085 0.415 RESID 54 (D): HA 4.600 4.600 4.861 -0.261 RESID 54 (D): C 176.930 176.930 175.771 1.159 RESID 54 (D): CA 55.540 55.540 54.154 1.386 RESID 54 (D): CB 41.100 41.100 41.544 -0.444 RESID 54 (D): H 7.870 7.870 7.818 0.052 RESID 55 (G): N 106.370 106.370 108.290 -1.920 RESID 55 (G): C 173.460 173.460 173.782 -0.322 RESID 55 (G): CA 46.000 46.000 45.226 0.774 RESID 55 (G): H 7.880 7.880 7.340 0.540 RESID 56 (L): N 122.630 122.630 122.505 0.125 RESID 56 (L): HA 4.770 4.770 4.811 -0.041 RESID 56 (L): CA 52.490 52.490 51.597 0.893 RESID 56 (L): CB 43.120 43.120 43.093 0.027 RESID 56 (L): H 8.220 8.220 7.858 0.362 RESID 57 (P): HA 4.580 4.580 4.455 0.125 RESID 57 (P): C 176.150 176.150 175.601 0.549 RESID 57 (P): CA 62.420 62.420 62.968 -0.548 RESID 57 (P): CB 30.740 30.740 31.701 -0.961 RESID 58 (M): N 121.810 121.810 124.475 -2.665 RESID 58 (M): HA 4.630 4.630 4.735 -0.105 RESID 58 (M): C 176.150 176.150 174.993 1.157 RESID 58 (M): CA 55.560 55.560 54.371 1.189 RESID 58 (M): CB 36.820 36.820 37.307 -0.487 RESID 58 (M): H 7.690 7.690 8.065 -0.375 RESID 59 (T): N 114.180 114.180 116.533 -2.353 RESID 59 (T): HA 4.450 4.450 4.428 0.022 RESID 59 (T): C 175.170 175.170 175.994 -0.824 RESID 59 (T): CA 60.780 60.780 60.675 0.105 RESID 59 (T): CB 71.060 71.060 69.697 1.363 RESID 59 (T): H 8.940 8.940 9.044 -0.104 RESID 60 (E): N 120.620 120.620 125.545 -4.925 RESID 60 (E): HA 4.010 4.010 3.735 0.275 RESID 60 (E): C 179.010 179.010 178.006 1.004 RESID 60 (E): CA 59.820 59.820 59.960 -0.140 RESID 60 (E): CB 29.050 29.050 28.430 0.620 RESID 60 (E): H 8.850 8.850 8.957 -0.107 RESID 61 (A): N 121.080 121.080 123.057 -1.977 RESID 61 (A): HA 4.140 4.140 3.920 0.220 RESID 61 (A): C 180.350 180.350 179.871 0.479 RESID 61 (A): CA 55.090 55.090 55.204 -0.114 RESID 61 (A): CB 18.210 18.210 17.980 0.230 RESID 61 (A): H 8.370 8.370 8.380 -0.010 RESID 62 (E): N 118.890 118.890 118.961 -0.071 RESID 62 (E): HA 4.000 4.000 3.424 0.576 RESID 62 (E): C 179.690 179.690 178.597 1.093 RESID 62 (E): CA 58.990 58.990 58.572 0.418 RESID 62 (E): CB 30.310 30.310 28.922 1.388 RESID 62 (E): H 7.680 7.680 7.739 -0.059 RESID 63 (I): N 122.340 122.340 119.780 2.560 RESID 63 (I): HA 3.570 3.570 3.241 0.329 RESID 63 (I): C 177.260 177.260 178.183 -0.923 RESID 63 (I): CA 65.890 65.890 64.688 1.202 RESID 63 (I): CB 37.980 37.980 37.023 0.957 RESID 63 (I): H 8.420 8.420 7.529 0.891 RESID 64 (T): N 116.970 116.970 116.168 0.802 RESID 64 (T): HA 3.940 3.940 4.028 -0.088 RESID 64 (T): C 176.520 176.520 177.075 -0.555 RESID 64 (T): CA 67.060 67.060 67.204 -0.144 RESID 64 (T): CB 68.750 68.750 68.315 0.435 RESID 64 (T): H 8.310 8.310 8.540 -0.230 RESID 65 (E): N 120.760 120.760 119.187 1.573 RESID 65 (E): HA 4.030 4.030 4.209 -0.179 RESID 65 (E): C 175.830 175.830 178.761 -2.931 RESID 65 (E): CA 59.500 59.500 58.865 0.635 RESID 65 (E): CB 29.770 29.770 29.371 0.399 RESID 65 (E): H 7.970 7.970 8.704 -0.734 RESID 66 (F): N 120.940 120.940 118.463 2.477 RESID 66 (F): HA 4.240 4.240 4.402 -0.162 RESID 66 (F): C 177.330 177.330 177.053 0.277 RESID 66 (F): CA 61.200 61.200 58.123 3.077 RESID 66 (F): CB 38.530 38.530 38.970 -0.440 RESID 66 (F): H 8.100 8.100 7.935 0.165 RESID 67 (F): N 118.110 118.110 118.927 -0.817 RESID 67 (F): HA 3.950 3.950 4.414 -0.464 RESID 67 (F): C 178.090 178.090 177.716 0.374 RESID 67 (F): CA 61.200 61.200 59.650 1.550 RESID 67 (F): CB 38.250 38.250 38.830 -0.580 RESID 67 (F): H 8.380 8.380 8.500 -0.120 RESID 68 (E): N 119.650 119.650 117.845 1.805 RESID 68 (E): HA 4.010 4.010 4.308 -0.298 RESID 68 (E): C 177.910 177.910 177.098 0.812 RESID 68 (E): CA 59.240 59.240 58.104 1.136 RESID 68 (E): CB 29.370 29.370 29.849 -0.479 RESID 68 (E): H 8.230 8.230 8.055 0.175 RESID 69 (A): N 119.090 119.090 120.871 -1.781 RESID 69 (A): HA 4.180 4.180 4.264 -0.084 RESID 69 (A): C 179.030 179.030 178.333 0.697 RESID 69 (A): CA 53.600 53.600 54.033 -0.433 RESID 69 (A): CB 18.780 18.780 18.496 0.284 RESID 69 (A): H 7.340 7.340 7.788 -0.448 RESID 70 (A): N 118.670 118.670 119.044 -0.374 RESID 70 (A): HA 4.020 4.020 4.399 -0.379 RESID 70 (A): C 176.820 176.820 177.064 -0.244 RESID 70 (A): CA 53.090 53.090 52.426 0.664 RESID 70 (A): CB 19.610 19.610 20.347 -0.737 RESID 70 (A): H 8.050 8.050 7.914 0.136 RESID 71 (D): N 116.780 116.780 118.723 -1.943 RESID 71 (D): HA 5.220 5.220 5.235 -0.015 RESID 71 (D): CA 52.150 52.150 50.770 1.380 RESID 71 (D): CB 40.910 40.910 43.127 -2.217 RESID 71 (D): H 8.010 8.010 7.495 0.515 RESID 72 (P): HA 4.470 4.470 4.396 0.074 RESID 72 (P): C 177.970 177.970 177.397 0.573 RESID 72 (P): CA 64.910 64.910 65.115 -0.205 RESID 72 (P): CB 31.880 31.880 32.436 -0.556 RESID 73 (N): N 114.930 114.930 117.274 -2.344 RESID 73 (N): HA 4.880 4.880 4.508 0.372 RESID 73 (N): C 174.880 174.880 174.930 -0.050 RESID 73 (N): CA 52.840 52.840 53.469 -0.629 RESID 73 (N): CB 38.380 38.380 38.359 0.021 RESID 73 (N): H 9.030 9.030 8.593 0.437 RESID 74 (N): N 118.340 118.340 113.689 4.651 RESID 74 (N): HA 4.360 4.360 4.622 -0.262 RESID 74 (N): CA 54.590 54.590 53.995 0.596 RESID 74 (N): CB 37.160 37.160 36.358 0.802 RESID 74 (N): H 8.320 8.320 8.294 0.026 RESID 75 (T): N 113.450 113.450 112.104 1.346 RESID 75 (T): HA 4.210 4.210 4.535 -0.325 RESID 75 (T): CA 63.410 63.410 61.004 2.406 RESID 75 (T): CB 70.540 70.540 68.967 1.573 RESID 75 (T): H 9.870 9.870 8.923 0.947 RESID 76 (G): N 111.810 111.810 108.425 3.385 RESID 76 (G): C 173.670 173.670 173.457 0.213 RESID 76 (G): CA 45.120 45.120 45.429 -0.309 RESID 76 (G): H 10.250 10.250 8.528 1.722 RESID 77 (F): N 120.560 120.560 118.089 2.471 RESID 77 (F): HA 5.150 5.150 4.855 0.295 RESID 77 (F): CA 57.180 57.180 57.353 -0.173 RESID 77 (F): CB 43.500 43.500 42.410 1.090 RESID 77 (F): H 8.110 8.110 7.469 0.641 RESID 78 (I): N 116.410 116.410 122.754 -6.344 RESID 78 (I): HA 4.390 4.390 4.356 0.034 RESID 78 (I): C 174.770 174.770 174.898 -0.128 RESID 78 (I): CA 59.190 59.190 59.803 -0.613 RESID 78 (I): CB 41.180 41.180 40.470 0.710 RESID 78 (I): H 8.930 8.930 7.716 1.214 RESID 79 (D): N 125.220 125.220 126.182 -0.962 RESID 79 (D): HA 4.500 4.500 5.192 -0.692 RESID 79 (D): C 176.490 176.490 176.712 -0.222 RESID 79 (D): CA 53.310 53.310 53.063 0.247 RESID 79 (D): CB 41.370 41.370 40.493 0.877 RESID 79 (D): H 8.610 8.610 8.644 -0.034 RESID 80 (Y): N 125.760 125.760 128.673 -2.913 RESID 80 (Y): HA 3.990 3.990 4.091 -0.101 RESID 80 (Y): C 177.140 177.140 176.680 0.460 RESID 80 (Y): CA 61.580 61.580 62.323 -0.743 RESID 80 (Y): CB 38.890 38.890 38.629 0.261 RESID 80 (Y): H 8.460 8.460 8.864 -0.404 RESID 81 (K): N 118.320 118.320 117.921 0.399 RESID 81 (K): HA 3.900 3.900 3.936 -0.036 RESID 81 (K): C 179.090 179.090 178.733 0.357 RESID 81 (K): CA 59.580 59.580 59.742 -0.162 RESID 81 (K): CB 31.760 31.760 31.955 -0.195 RESID 81 (K): H 8.410 8.410 8.591 -0.181 RESID 82 (A): N 122.050 122.050 121.809 0.241 RESID 82 (A): HA 4.130 4.130 4.203 -0.073 RESID 82 (A): C 179.740 179.740 179.513 0.227 RESID 82 (A): CA 54.520 54.520 54.685 -0.165 RESID 82 (A): CB 18.540 18.540 18.310 0.230 RESID 82 (A): H 7.770 7.770 8.067 -0.297 RESID 83 (F): N 117.810 117.810 117.002 0.808 RESID 83 (F): HA 4.290 4.290 4.311 -0.021 RESID 83 (F): C 176.460 176.460 176.784 -0.324 RESID 83 (F): CA 60.030 60.030 60.446 -0.416 RESID 83 (F): CB 39.520 39.520 40.046 -0.526 RESID 83 (F): H 7.780 7.780 7.828 -0.048 RESID 84 (A): N 121.530 121.530 122.093 -0.563 RESID 84 (A): HA 3.660 3.660 4.044 -0.384 RESID 84 (A): C 179.010 179.010 178.877 0.133 RESID 84 (A): CA 55.030 55.030 54.089 0.941 RESID 84 (A): CB 18.130 18.130 18.168 -0.038 RESID 84 (A): H 8.290 8.290 8.284 0.006 RESID 85 (A): N 117.720 117.720 120.593 -2.873 RESID 85 (A): HA 4.080 4.080 4.322 -0.242 RESID 85 (A): C 179.570 179.570 178.412 1.158 RESID 85 (A): CA 54.370 54.370 54.338 0.032 RESID 85 (A): CB 18.290 18.290 18.386 -0.096 RESID 85 (A): H 7.700 7.700 8.355 -0.655 RESID 86 (M): N 116.570 116.570 116.765 -0.195 RESID 86 (M): HA 4.160 4.160 4.108 0.052 RESID 86 (M): C 177.360 177.360 178.207 -0.847 RESID 86 (M): CA 57.380 57.380 58.423 -1.043 RESID 86 (M): CB 32.720 32.720 32.452 0.269 RESID 86 (M): H 7.560 7.560 7.361 0.199 RESID 87 (L): N 119.090 119.090 116.881 2.209 RESID 87 (L): HA 3.970 3.970 4.039 -0.069 RESID 87 (L): C 177.420 177.420 177.191 0.229 RESID 87 (L): CA 56.290 56.290 56.209 0.081 RESID 87 (L): CB 42.280 42.280 41.392 0.888 RESID 87 (L): H 7.570 7.570 7.418 0.152 RESID 88 (Y): N 117.060 117.060 115.488 1.572 RESID 88 (Y): HA 4.590 4.590 4.704 -0.114 RESID 88 (Y): C 175.870 175.870 175.913 -0.043 RESID 88 (Y): CA 57.840 57.840 55.564 2.276 RESID 88 (Y): CB 38.640 38.640 37.910 0.730 RESID 88 (Y): H 7.740 7.740 7.414 0.326 RESID 89 (S): N 115.980 115.980 116.737 -0.757 RESID 89 (S): HA 4.440 4.440 4.527 -0.087 RESID 89 (S): C 174.460 174.460 174.341 0.119 RESID 89 (S): CA 58.350 58.350 57.708 0.642 RESID 89 (S): CB 63.990 63.990 63.223 0.767 RESID 89 (S): H 7.880 7.880 7.856 0.024 RESID 90 (V): N 120.910 120.910 116.474 4.436 RESID 90 (V): HA 4.140 4.140 3.768 0.372 RESID 90 (V): C 175.720 175.720 175.347 0.373 RESID 90 (V): CA 62.270 62.270 62.603 -0.333 RESID 90 (V): CB 32.840 32.840 29.467 3.373 RESID 90 (V): H 8.020 8.020 7.940 0.080 RESID 91 (D): N 123.620 123.620 118.951 4.669 RESID 91 (D): HA 4.630 4.630 4.642 -0.012 RESID 91 (D): C 176.000 176.000 176.152 -0.152 RESID 91 (D): CA 54.510 54.510 54.609 -0.099 RESID 91 (D): CB 41.440 41.440 42.264 -0.825 RESID 91 (D): H 8.310 8.310 8.361 -0.051 RESID 92 (E): N 122.170 122.170 121.522 0.648 RESID 92 (E): HA 4.360 4.360 4.529 -0.169 RESID 92 (E): C 175.660 175.660 175.938 -0.278 RESID 92 (E): CA 56.490 56.490 56.579 -0.089 RESID 92 (E): CB 32.850 32.850 31.435 1.415 RESID 92 (E): H 8.320 8.320 8.611 -0.291 N HA C CA CB H RESID 11 (S): 6.204 -0.004 1.117 0.072 0.786 0.576 RESID 12 (S): 3.036 0.196 0.685 0.039 0.418 0.420 RESID 13 (G): 2.074 ----- 0.190 0.255 ----- 0.055 RESID 14 (L): -1.802 -0.006 -0.095 0.578 -0.422 -0.048 RESID 15 (V): -3.738 0.298 ----- -2.170 -0.093 -0.619 RESID 16 (P): ----- -0.003 -0.109 -1.855 0.361 ----- RESID 17 (R): 5.183 -0.133 1.664 1.006 -0.812 0.738 RESID 18 (G): 0.344 ----- -0.518 0.305 ----- 0.030 RESID 19 (S): -2.750 0.150 -0.383 0.152 -0.190 0.117 RESID 20 (H): 1.077 -0.076 0.984 0.990 0.096 0.384 RESID 21 (M): 0.124 -0.298 -0.085 0.330 0.023 0.725 RESID 22 (S): -3.677 -0.104 -0.355 0.088 0.867 -0.512 RESID 23 (D): -0.937 -0.010 -0.970 -0.831 0.925 -0.159 RESID 24 (E): 0.777 0.026 0.054 0.003 0.145 0.852 RESID 25 (K): 2.370 -0.095 -0.863 -0.046 -0.545 0.734 RESID 26 (T): -0.622 -0.089 -1.235 -1.104 0.536 0.576 RESID 27 (Q): -1.731 0.078 0.112 -0.893 0.568 0.368 RESID 28 (L): 3.687 -0.218 -0.040 1.632 -0.325 0.470 RESID 29 (I): 0.354 -0.035 -0.682 -0.176 1.293 -0.022 RESID 30 (E): 1.491 -0.367 1.246 0.137 0.633 0.187 RESID 31 (A): 1.508 -0.143 -0.153 0.114 -0.580 0.439 RESID 32 (F): -0.429 0.130 -0.418 -1.292 1.182 0.554 RESID 33 (Y): 3.971 -0.299 0.130 1.219 1.781 0.084 RESID 34 (N): 0.485 -0.327 0.372 -0.442 -1.154 0.124 RESID 35 (F): 1.344 -0.100 2.127 -0.011 -0.329 -0.074 RESID 36 (D): 1.231 -0.120 -0.626 0.587 0.563 0.011 RESID 37 (G): 0.306 ----- -0.312 0.804 ----- -0.273 RESID 38 (D): 1.248 0.460 ----- -0.928 1.533 0.153 RESID 39 (Y): 0.618 -0.194 0.372 1.255 -2.220 0.163 RESID 40 (D): -0.239 0.039 -0.241 -0.001 -0.800 -0.227 RESID 41 (G): 1.637 ----- -0.270 0.754 ----- -0.615 RESID 42 (F): -2.232 0.793 0.989 -1.870 1.622 0.633 RESID 43 (V): -8.487 0.639 1.815 0.906 -2.496 1.104 RESID 44 (S): -0.136 0.574 0.691 1.211 0.438 1.157 RESID 45 (V): -1.265 0.359 -0.012 -0.392 0.517 -0.033 RESID 46 (E): 1.396 0.256 0.357 0.322 0.332 0.771 RESID 47 (E): 1.942 -0.027 0.641 1.273 0.107 0.739 RESID 48 (F): -0.098 0.102 -0.463 0.344 0.287 0.564 RESID 49 (R): -0.355 -0.211 -0.476 -0.156 0.480 -0.190 RESID 50 (G): -0.523 ----- -0.766 -0.092 ----- -0.614 RESID 51 (I): -0.305 -0.063 0.936 -0.302 -0.010 0.168 RESID 52 (I): 0.077 -0.086 ----- 0.253 1.403 -0.684 RESID 53 (R): -0.139 0.067 0.438 0.640 -0.875 -0.528 RESID 54 (D): 0.415 -0.261 1.159 1.386 -0.444 0.052 RESID 55 (G): -1.920 ----- -0.322 0.774 ----- 0.540 RESID 56 (L): 0.125 -0.041 ----- 0.893 0.027 0.362 RESID 57 (P): ----- 0.125 0.549 -0.548 -0.961 ----- RESID 58 (M): -2.665 -0.105 1.157 1.189 -0.487 -0.375 RESID 59 (T): -2.353 0.022 -0.824 0.105 1.363 -0.104 RESID 60 (E): -4.925 0.275 1.004 -0.140 0.620 -0.107 RESID 61 (A): -1.977 0.220 0.479 -0.114 0.230 -0.010 RESID 62 (E): -0.071 0.576 1.093 0.418 1.388 -0.059 RESID 63 (I): 2.560 0.329 -0.923 1.202 0.957 0.891 RESID 64 (T): 0.802 -0.088 -0.555 -0.144 0.435 -0.230 RESID 65 (E): 1.573 -0.179 -2.931 0.635 0.399 -0.734 RESID 66 (F): 2.477 -0.162 0.277 3.077 -0.440 0.165 RESID 67 (F): -0.817 -0.464 0.374 1.550 -0.580 -0.120 RESID 68 (E): 1.805 -0.298 0.812 1.136 -0.479 0.175 RESID 69 (A): -1.781 -0.084 0.697 -0.433 0.284 -0.448 RESID 70 (A): -0.374 -0.379 -0.244 0.664 -0.737 0.136 RESID 71 (D): -1.943 -0.015 ----- 1.380 -2.217 0.515 RESID 72 (P): ----- 0.074 0.573 -0.205 -0.556 ----- RESID 73 (N): -2.344 0.372 -0.050 -0.629 0.021 0.437 RESID 74 (N): 4.651 -0.262 ----- 0.596 0.802 0.026 RESID 75 (T): 1.346 -0.325 ----- 2.406 1.573 0.947 RESID 76 (G): 3.385 ----- 0.213 -0.309 ----- 1.722 RESID 77 (F): 2.471 0.295 ----- -0.173 1.090 0.641 RESID 78 (I): -6.344 0.034 -0.128 -0.613 0.710 1.214 RESID 79 (D): -0.962 -0.692 -0.222 0.247 0.877 -0.034 RESID 80 (Y): -2.913 -0.101 0.460 -0.743 0.261 -0.404 RESID 81 (K): 0.399 -0.036 0.357 -0.162 -0.195 -0.181 RESID 82 (A): 0.241 -0.073 0.227 -0.165 0.230 -0.297 RESID 83 (F): 0.808 -0.021 -0.324 -0.416 -0.526 -0.048 RESID 84 (A): -0.563 -0.384 0.133 0.941 -0.038 0.006 RESID 85 (A): -2.873 -0.242 1.158 0.032 -0.096 -0.655 RESID 86 (M): -0.195 0.052 -0.847 -1.043 0.269 0.199 RESID 87 (L): 2.209 -0.069 0.229 0.081 0.888 0.152 RESID 88 (Y): 1.572 -0.114 -0.043 2.276 0.730 0.326 RESID 89 (S): -0.757 -0.087 0.119 0.642 0.767 0.024 RESID 90 (V): 4.436 0.372 0.373 -0.333 3.373 0.080 RESID 91 (D): 4.669 -0.012 -0.152 -0.099 -0.825 -0.051 RESID 92 (E): 0.648 -0.169 -0.278 -0.089 1.415 -0.291 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 79 Average Difference: -0.175 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 89 Average Difference: -0.011 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 75 Average Difference: -0.128 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 82 Average Difference: -0.219 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 75 Average Difference: -0.216 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 79 Average Difference: -0.162 +/- 0.487 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.647 1.393 RESID 11 (S): N 116.840 116.840 116.200 0.640 RESID 11 (S): HA 4.430 4.430 4.713 -0.283 RESID 11 (S): C 174.630 174.630 173.685 0.945 RESID 11 (S): CA 58.350 58.350 58.128 0.222 RESID 11 (S): CB 64.120 64.120 64.138 -0.018 RESID 11 (S): H 8.360 8.360 8.498 -0.138 RESID 12 (S): N 118.030 118.030 120.179 -2.149 RESID 12 (S): HA 4.440 4.440 4.643 -0.203 RESID 12 (S): C 174.880 174.880 174.500 0.380 RESID 12 (S): CA 58.680 58.680 57.966 0.714 RESID 12 (S): CB 63.890 63.890 64.481 -0.591 RESID 12 (S): H 8.490 8.490 8.277 0.213 RESID 13 (G): N 110.450 110.450 111.538 -1.088 RESID 13 (G): C 173.790 173.790 173.412 0.378 RESID 13 (G): CA 45.460 45.460 44.827 0.633 RESID 13 (G): H 8.390 8.390 8.429 -0.039 RESID 14 (L): N 121.310 121.310 121.299 0.011 RESID 14 (L): HA 4.340 4.340 4.675 -0.335 RESID 14 (L): C 176.930 176.930 177.330 -0.400 RESID 14 (L): CA 55.200 55.200 53.981 1.219 RESID 14 (L): CB 42.600 42.600 43.407 -0.807 RESID 14 (L): H 8.020 8.020 7.986 0.034 RESID 15 (V): N 121.550 121.550 118.087 3.463 RESID 15 (V): HA 4.370 4.370 4.071 0.299 RESID 15 (V): CA 59.720 59.720 63.627 -3.908 RESID 15 (V): CB 32.770 32.770 30.232 2.538 RESID 15 (V): H 8.030 8.030 8.173 -0.143 RESID 16 (P): HA 4.370 4.370 4.289 0.081 RESID 16 (P): C 176.720 176.720 176.196 0.524 RESID 16 (P): CA 62.650 62.650 63.169 -0.519 RESID 16 (P): CB 32.240 32.240 32.030 0.210 RESID 17 (R): N 121.890 121.890 118.491 3.399 RESID 17 (R): HA 4.280 4.280 4.126 0.154 RESID 17 (R): C 176.940 176.940 176.671 0.269 RESID 17 (R): CA 56.360 56.360 56.145 0.215 RESID 17 (R): CB 31.050 31.050 29.577 1.473 RESID 17 (R): H 8.450 8.450 8.415 0.035 RESID 18 (G): N 110.160 110.160 110.799 -0.639 RESID 18 (G): C 174.110 174.110 174.463 -0.353 RESID 18 (G): CA 45.390 45.390 45.133 0.257 RESID 18 (G): H 8.480 8.480 8.252 0.228 RESID 19 (S): N 115.500 115.500 115.032 0.468 RESID 19 (S): HA 4.400 4.400 4.695 -0.295 RESID 19 (S): C 174.380 174.380 173.992 0.388 RESID 19 (S): CA 58.610 58.610 57.923 0.687 RESID 19 (S): CB 63.830 63.830 62.728 1.102 RESID 19 (S): H 8.210 8.210 8.237 -0.027 RESID 20 (H): N 120.770 120.770 124.416 -3.646 RESID 20 (H): HA 4.610 4.610 4.512 0.098 RESID 20 (H): C 174.870 174.870 175.097 -0.227 RESID 20 (H): CA 56.130 56.130 57.234 -1.104 RESID 20 (H): CB 29.710 29.710 30.196 -0.486 RESID 20 (H): H 8.590 8.590 8.552 0.038 RESID 21 (M): N 121.440 121.440 116.979 4.461 RESID 21 (M): HA 4.470 4.470 4.591 -0.121 RESID 21 (M): C 176.030 176.030 175.258 0.772 RESID 21 (M): CA 55.490 55.490 55.177 0.313 RESID 21 (M): CB 33.170 33.170 34.335 -1.165 RESID 21 (M): H 8.310 8.310 7.902 0.408 RESID 22 (S): N 116.860 116.860 116.123 0.737 RESID 22 (S): HA 4.430 4.430 4.616 -0.186 RESID 22 (S): C 174.630 174.630 174.953 -0.323 RESID 22 (S): CA 58.410 58.410 59.138 -0.728 RESID 22 (S): CB 64.030 64.030 63.192 0.838 RESID 22 (S): H 8.340 8.340 8.630 -0.290 RESID 23 (D): N 122.660 122.660 121.946 0.714 RESID 23 (D): HA 4.550 4.550 4.558 -0.008 RESID 23 (D): C 176.860 176.860 177.791 -0.931 RESID 23 (D): CA 55.330 55.330 55.725 -0.395 RESID 23 (D): CB 41.000 41.000 40.246 0.754 RESID 23 (D): H 8.540 8.540 8.557 -0.017 RESID 24 (E): N 120.400 120.400 118.861 1.539 RESID 24 (E): HA 4.140 4.140 4.073 0.067 RESID 24 (E): C 177.540 177.540 177.285 0.255 RESID 24 (E): CA 58.360 58.360 58.485 -0.125 RESID 24 (E): CB 29.750 29.750 29.168 0.582 RESID 24 (E): H 8.610 8.610 7.895 0.715 RESID 25 (K): N 120.390 120.390 118.879 1.511 RESID 25 (K): HA 4.190 4.190 4.278 -0.088 RESID 25 (K): C 177.490 177.490 178.206 -0.716 RESID 25 (K): CA 58.110 58.110 58.212 -0.101 RESID 25 (K): CB 32.490 32.490 32.956 -0.466 RESID 25 (K): H 8.210 8.210 7.626 0.584 RESID 26 (T): N 114.880 114.880 116.093 -1.213 RESID 26 (T): HA 4.040 4.040 4.108 -0.068 RESID 26 (T): C 175.430 175.430 176.986 -1.556 RESID 26 (T): CA 64.620 64.620 65.826 -1.206 RESID 26 (T): CB 69.110 69.110 68.547 0.563 RESID 26 (T): H 8.080 8.080 7.453 0.627 RESID 27 (Q): N 120.940 120.940 120.850 0.090 RESID 27 (Q): HA 4.190 4.190 4.093 0.097 RESID 27 (Q): C 177.280 177.280 177.648 -0.368 RESID 27 (Q): CA 57.550 57.550 58.724 -1.174 RESID 27 (Q): CB 29.090 29.090 28.320 0.770 RESID 27 (Q): H 8.240 8.240 7.880 0.360 RESID 28 (L): N 121.860 121.860 119.070 2.790 RESID 28 (L): HA 4.170 4.170 4.319 -0.149 RESID 28 (L): C 177.750 177.750 177.836 -0.086 RESID 28 (L): CA 57.080 57.080 55.647 1.433 RESID 28 (L): CB 42.270 42.270 42.563 -0.293 RESID 28 (L): H 7.950 7.950 7.461 0.489 RESID 29 (I): N 119.260 119.260 119.222 0.038 RESID 29 (I): HA 3.900 3.900 3.895 0.005 RESID 29 (I): C 177.140 177.140 177.096 0.044 RESID 29 (I): CA 63.300 63.300 63.313 -0.013 RESID 29 (I): CB 38.280 38.280 36.871 1.409 RESID 29 (I): H 7.950 7.950 7.911 0.039 RESID 30 (E): N 120.500 120.500 118.175 2.325 RESID 30 (E): HA 4.050 4.050 4.320 -0.270 RESID 30 (E): C 177.560 177.560 176.388 1.172 RESID 30 (E): CA 58.090 58.090 57.764 0.326 RESID 30 (E): CB 29.590 29.590 29.172 0.417 RESID 30 (E): H 8.220 8.220 7.951 0.269 RESID 31 (A): N 121.550 121.550 121.230 0.320 RESID 31 (A): HA 4.150 4.150 4.205 -0.055 RESID 31 (A): C 178.550 178.550 178.970 -0.420 RESID 31 (A): CA 53.800 53.800 54.502 -0.702 RESID 31 (A): CB 18.630 18.630 19.018 -0.388 RESID 31 (A): H 7.890 7.890 7.370 0.520 RESID 32 (F): N 117.240 117.240 116.892 0.348 RESID 32 (F): HA 4.300 4.300 4.213 0.087 RESID 32 (F): C 176.210 176.210 176.766 -0.556 RESID 32 (F): CA 59.340 59.340 60.764 -1.424 RESID 32 (F): CB 39.750 39.750 38.730 1.020 RESID 32 (F): H 7.930 7.930 7.621 0.309 RESID 33 (Y): N 119.050 119.050 116.087 2.963 RESID 33 (Y): HA 4.330 4.330 4.720 -0.390 RESID 33 (Y): C 175.680 175.680 175.567 0.113 RESID 33 (Y): CA 58.920 58.920 57.346 1.574 RESID 33 (Y): CB 38.540 38.540 36.924 1.616 RESID 33 (Y): H 7.950 7.950 7.639 0.311 RESID 34 (N): N 118.390 118.390 118.828 -0.438 RESID 34 (N): HA 4.630 4.630 4.891 -0.261 RESID 34 (N): C 174.810 174.810 173.699 1.111 RESID 34 (N): CA 53.150 53.150 53.526 -0.376 RESID 34 (N): CB 38.980 38.980 40.577 -1.597 RESID 34 (N): H 7.960 7.960 7.837 0.123 RESID 35 (F): N 120.670 120.670 120.391 0.279 RESID 35 (F): HA 4.450 4.450 4.538 -0.088 RESID 35 (F): C 175.310 175.310 173.109 2.201 RESID 35 (F): CA 58.320 58.320 58.309 0.010 RESID 35 (F): CB 39.420 39.420 40.284 -0.864 RESID 35 (F): H 7.830 7.830 7.938 -0.108 RESID 36 (D): N 122.400 122.400 122.081 0.319 RESID 36 (D): HA 4.590 4.590 4.728 -0.138 RESID 36 (D): C 176.150 176.150 175.864 0.286 RESID 36 (D): CA 54.070 54.070 53.199 0.871 RESID 36 (D): CB 41.320 41.320 40.994 0.326 RESID 36 (D): H 8.180 8.180 8.356 -0.176 RESID 37 (G): N 108.560 108.560 108.758 -0.198 RESID 37 (G): C 173.660 173.660 173.851 -0.191 RESID 37 (G): CA 45.610 45.610 44.613 0.997 RESID 37 (G): H 7.680 7.680 7.422 0.258 RESID 38 (D): N 120.010 120.010 118.890 1.120 RESID 38 (D): HA 4.600 4.600 4.309 0.291 RESID 38 (D): CA 54.260 54.260 54.926 -0.666 RESID 38 (D): CB 41.450 41.450 39.518 1.932 RESID 38 (D): H 8.220 8.220 8.156 0.064 RESID 39 (Y): N 121.030 121.030 120.513 0.517 RESID 39 (Y): HA 4.390 4.390 4.621 -0.231 RESID 39 (Y): C 175.290 175.290 176.101 -0.811 RESID 39 (Y): CA 58.200 58.200 58.267 -0.067 RESID 39 (Y): CB 39.170 39.170 40.038 -0.868 RESID 39 (Y): H 8.090 8.090 8.199 -0.109 RESID 40 (D): N 122.020 122.020 123.562 -1.542 RESID 40 (D): HA 4.600 4.600 4.515 0.085 RESID 40 (D): C 175.970 175.970 176.677 -0.707 RESID 40 (D): CA 54.220 54.220 53.591 0.629 RESID 40 (D): CB 41.520 41.520 41.328 0.193 RESID 40 (D): H 8.200 8.200 8.081 0.119 RESID 41 (G): N 108.330 108.330 105.149 3.181 RESID 41 (G): C 173.000 173.000 172.083 0.917 RESID 41 (G): CA 45.420 45.420 44.461 0.959 RESID 41 (G): H 7.830 7.830 8.429 -0.599 RESID 42 (F): N 118.600 118.600 118.216 0.384 RESID 42 (F): HA 5.260 5.260 4.896 0.364 RESID 42 (F): C 175.660 175.660 174.294 1.366 RESID 42 (F): CA 57.160 57.160 57.591 -0.431 RESID 42 (F): CB 41.170 41.170 42.450 -1.280 RESID 42 (F): H 8.150 8.150 7.223 0.927 RESID 43 (V): N 119.180 119.180 123.272 -4.092 RESID 43 (V): HA 4.670 4.670 4.525 0.145 RESID 43 (V): C 175.110 175.110 173.763 1.347 RESID 43 (V): CA 60.620 60.620 59.899 0.721 RESID 43 (V): CB 32.880 32.880 35.883 -3.003 RESID 43 (V): H 9.070 9.070 8.695 0.375 RESID 44 (S): N 121.380 121.380 122.056 -0.676 RESID 44 (S): HA 4.570 4.570 3.852 0.718 RESID 44 (S): C 175.660 175.660 175.179 0.481 RESID 44 (S): CA 57.720 57.720 56.300 1.420 RESID 44 (S): CB 63.690 63.690 63.415 0.275 RESID 44 (S): H 9.140 9.140 8.328 0.812 RESID 45 (V): N 122.720 122.720 123.664 -0.944 RESID 45 (V): HA 3.500 3.500 3.169 0.331 RESID 45 (V): C 177.240 177.240 177.437 -0.197 RESID 45 (V): CA 66.270 66.270 66.587 -0.317 RESID 45 (V): CB 31.450 31.450 30.882 0.568 RESID 45 (V): H 8.140 8.140 8.423 -0.283 RESID 46 (E): N 118.990 118.990 117.706 1.284 RESID 46 (E): HA 3.980 3.980 3.847 0.133 RESID 46 (E): C 179.460 179.460 179.120 0.340 RESID 46 (E): CA 59.560 59.560 59.322 0.238 RESID 46 (E): CB 29.160 29.160 28.961 0.199 RESID 46 (E): H 8.230 8.230 7.647 0.583 RESID 47 (E): N 120.120 120.120 118.704 1.416 RESID 47 (E): HA 4.080 4.080 4.181 -0.101 RESID 47 (E): C 179.170 179.170 178.520 0.650 RESID 47 (E): CA 58.890 58.890 57.931 0.959 RESID 47 (E): CB 29.820 29.820 29.761 0.059 RESID 47 (E): H 7.880 7.880 7.277 0.603 RESID 48 (F): N 120.830 120.830 121.010 -0.180 RESID 48 (F): HA 4.190 4.190 4.045 0.145 RESID 48 (F): C 176.920 176.920 177.515 -0.595 RESID 48 (F): CA 60.870 60.870 60.767 0.102 RESID 48 (F): CB 39.260 39.260 38.924 0.336 RESID 48 (F): H 8.600 8.600 8.286 0.314 RESID 49 (R): N 118.470 118.470 118.832 -0.362 RESID 49 (R): HA 3.860 3.860 4.051 -0.191 RESID 49 (R): C 178.090 178.090 178.781 -0.691 RESID 49 (R): CA 60.070 60.070 60.342 -0.272 RESID 49 (R): CB 30.140 30.140 29.774 0.366 RESID 49 (R): H 8.650 8.650 8.664 -0.014 RESID 50 (G): N 105.080 105.080 105.877 -0.797 RESID 50 (G): C 175.090 175.090 175.656 -0.566 RESID 50 (G): CA 46.680 46.680 46.786 -0.106 RESID 50 (G): H 7.620 7.620 8.195 -0.575 RESID 51 (I): N 121.440 121.440 120.997 0.443 RESID 51 (I): HA 3.830 3.830 3.807 0.023 RESID 51 (I): C 178.300 178.300 177.448 0.852 RESID 51 (I): CA 63.840 63.840 64.082 -0.242 RESID 51 (I): CB 38.310 38.310 38.293 0.017 RESID 51 (I): H 7.470 7.470 7.076 0.394 RESID 52 (I): N 118.930 118.930 120.227 -1.297 RESID 52 (I): HA 3.740 3.740 3.643 0.097 RESID 52 (I): CA 63.760 63.760 64.768 -1.008 RESID 52 (I): CB 38.030 38.030 37.905 0.125 RESID 52 (I): H 7.790 7.790 8.652 -0.862 RESID 53 (R): N 120.140 120.140 119.878 0.262 RESID 53 (R): HA 4.090 4.090 3.922 0.168 RESID 53 (R): C 177.380 177.380 177.480 -0.100 RESID 53 (R): CA 60.110 60.110 59.912 0.198 RESID 53 (R): CB 29.580 29.580 30.159 -0.579 RESID 53 (R): H 7.930 7.930 8.130 -0.200 RESID 54 (D): N 117.500 117.500 116.159 1.341 RESID 54 (D): HA 4.600 4.600 4.685 -0.085 RESID 54 (D): C 176.930 176.930 176.266 0.664 RESID 54 (D): CA 55.540 55.540 54.306 1.234 RESID 54 (D): CB 41.100 41.100 40.805 0.295 RESID 54 (D): H 7.870 7.870 8.014 -0.144 RESID 55 (G): N 106.370 106.370 107.621 -1.251 RESID 55 (G): C 173.460 173.460 173.816 -0.356 RESID 55 (G): CA 46.000 46.000 45.482 0.518 RESID 55 (G): H 7.880 7.880 7.451 0.429 RESID 56 (L): N 122.630 122.630 120.936 1.694 RESID 56 (L): HA 4.770 4.770 4.855 -0.085 RESID 56 (L): CA 52.490 52.490 51.608 0.883 RESID 56 (L): CB 43.120 43.120 44.468 -1.348 RESID 56 (L): H 8.220 8.220 7.727 0.493 RESID 57 (P): HA 4.580 4.580 4.482 0.098 RESID 57 (P): C 176.150 176.150 175.536 0.614 RESID 57 (P): CA 62.420 62.420 62.647 -0.227 RESID 57 (P): CB 30.740 30.740 30.123 0.617 RESID 58 (M): N 121.810 121.810 120.997 0.813 RESID 58 (M): HA 4.630 4.630 4.432 0.198 RESID 58 (M): C 176.150 176.150 175.487 0.663 RESID 58 (M): CA 55.560 55.560 55.223 0.337 RESID 58 (M): CB 36.820 36.820 34.187 2.633 RESID 58 (M): H 7.690 7.690 7.845 -0.155 RESID 59 (T): N 114.180 114.180 115.216 -1.036 RESID 59 (T): HA 4.450 4.450 4.484 -0.034 RESID 59 (T): C 175.170 175.170 175.738 -0.568 RESID 59 (T): CA 60.780 60.780 60.709 0.071 RESID 59 (T): CB 71.060 71.060 70.032 1.028 RESID 59 (T): H 8.940 8.940 8.119 0.821 RESID 60 (E): N 120.620 120.620 126.917 -6.297 RESID 60 (E): HA 4.010 4.010 3.671 0.339 RESID 60 (E): C 179.010 179.010 177.744 1.266 RESID 60 (E): CA 59.820 59.820 59.716 0.104 RESID 60 (E): CB 29.050 29.050 28.927 0.123 RESID 60 (E): H 8.850 8.850 8.979 -0.129 RESID 61 (A): N 121.080 121.080 122.165 -1.085 RESID 61 (A): HA 4.140 4.140 3.871 0.269 RESID 61 (A): C 180.350 180.350 179.853 0.497 RESID 61 (A): CA 55.090 55.090 55.225 -0.135 RESID 61 (A): CB 18.210 18.210 17.911 0.299 RESID 61 (A): H 8.370 8.370 8.387 -0.017 RESID 62 (E): N 118.890 118.890 118.649 0.241 RESID 62 (E): HA 4.000 4.000 3.501 0.499 RESID 62 (E): C 179.690 179.690 178.521 1.169 RESID 62 (E): CA 58.990 58.990 58.355 0.635 RESID 62 (E): CB 30.310 30.310 28.347 1.963 RESID 62 (E): H 7.680 7.680 7.769 -0.089 RESID 63 (I): N 122.340 122.340 119.907 2.433 RESID 63 (I): HA 3.570 3.570 3.237 0.333 RESID 63 (I): C 177.260 177.260 178.155 -0.895 RESID 63 (I): CA 65.890 65.890 64.564 1.326 RESID 63 (I): CB 37.980 37.980 36.793 1.187 RESID 63 (I): H 8.420 8.420 7.467 0.953 RESID 64 (T): N 116.970 116.970 115.662 1.308 RESID 64 (T): HA 3.940 3.940 3.866 0.074 RESID 64 (T): C 176.520 176.520 176.750 -0.230 RESID 64 (T): CA 67.060 67.060 67.375 -0.315 RESID 64 (T): CB 68.750 68.750 68.356 0.395 RESID 64 (T): H 8.310 8.310 8.361 -0.051 RESID 65 (E): N 120.760 120.760 120.011 0.749 RESID 65 (E): HA 4.030 4.030 4.168 -0.138 RESID 65 (E): C 175.830 175.830 178.600 -2.770 RESID 65 (E): CA 59.500 59.500 58.920 0.580 RESID 65 (E): CB 29.770 29.770 29.625 0.145 RESID 65 (E): H 7.970 7.970 8.502 -0.532 RESID 66 (F): N 120.940 120.940 117.699 3.241 RESID 66 (F): HA 4.240 4.240 4.432 -0.192 RESID 66 (F): C 177.330 177.330 177.287 0.043 RESID 66 (F): CA 61.200 61.200 58.230 2.970 RESID 66 (F): CB 38.530 38.530 39.383 -0.853 RESID 66 (F): H 8.100 8.100 7.757 0.343 RESID 67 (F): N 118.110 118.110 119.533 -1.423 RESID 67 (F): HA 3.950 3.950 4.337 -0.387 RESID 67 (F): C 178.090 178.090 177.808 0.282 RESID 67 (F): CA 61.200 61.200 59.048 2.151 RESID 67 (F): CB 38.250 38.250 38.543 -0.293 RESID 67 (F): H 8.380 8.380 8.721 -0.341 RESID 68 (E): N 119.650 119.650 117.871 1.779 RESID 68 (E): HA 4.010 4.010 4.365 -0.355 RESID 68 (E): C 177.910 177.910 176.825 1.085 RESID 68 (E): CA 59.240 59.240 58.031 1.209 RESID 68 (E): CB 29.370 29.370 29.542 -0.172 RESID 68 (E): H 8.230 8.230 8.149 0.081 RESID 69 (A): N 119.090 119.090 120.485 -1.395 RESID 69 (A): HA 4.180 4.180 4.312 -0.132 RESID 69 (A): C 179.030 179.030 178.197 0.833 RESID 69 (A): CA 53.600 53.600 53.364 0.236 RESID 69 (A): CB 18.780 18.780 18.768 0.012 RESID 69 (A): H 7.340 7.340 7.608 -0.268 RESID 70 (A): N 118.670 118.670 120.013 -1.343 RESID 70 (A): HA 4.020 4.020 4.362 -0.342 RESID 70 (A): C 176.820 176.820 176.731 0.089 RESID 70 (A): CA 53.090 53.090 52.691 0.399 RESID 70 (A): CB 19.610 19.610 20.485 -0.875 RESID 70 (A): H 8.050 8.050 7.770 0.280 RESID 71 (D): N 116.780 116.780 118.787 -2.007 RESID 71 (D): HA 5.220 5.220 5.174 0.046 RESID 71 (D): CA 52.150 52.150 50.474 1.677 RESID 71 (D): CB 40.910 40.910 43.240 -2.330 RESID 71 (D): H 8.010 8.010 7.549 0.461 RESID 72 (P): HA 4.470 4.470 4.397 0.073 RESID 72 (P): C 177.970 177.970 177.705 0.265 RESID 72 (P): CA 64.910 64.910 64.600 0.310 RESID 72 (P): CB 31.880 31.880 32.616 -0.736 RESID 73 (N): N 114.930 114.930 115.957 -1.027 RESID 73 (N): HA 4.880 4.880 4.678 0.202 RESID 73 (N): C 174.880 174.880 174.765 0.115 RESID 73 (N): CA 52.840 52.840 53.477 -0.638 RESID 73 (N): CB 38.380 38.380 38.772 -0.392 RESID 73 (N): H 9.030 9.030 8.163 0.867 RESID 74 (N): N 118.340 118.340 113.777 4.563 RESID 74 (N): HA 4.360 4.360 4.445 -0.085 RESID 74 (N): CA 54.590 54.590 53.984 0.605 RESID 74 (N): CB 37.160 37.160 36.094 1.066 RESID 74 (N): H 8.320 8.320 8.462 -0.142 RESID 75 (T): N 113.450 113.450 110.483 2.967 RESID 75 (T): HA 4.210 4.210 4.530 -0.320 RESID 75 (T): CA 63.410 63.410 61.266 2.144 RESID 75 (T): CB 70.540 70.540 69.343 1.197 RESID 75 (T): H 9.870 9.870 8.241 1.629 RESID 76 (G): N 111.810 111.810 109.040 2.770 RESID 76 (G): C 173.670 173.670 173.653 0.017 RESID 76 (G): CA 45.120 45.120 45.520 -0.400 RESID 76 (G): H 10.250 10.250 8.506 1.744 RESID 77 (F): N 120.560 120.560 118.695 1.865 RESID 77 (F): HA 5.150 5.150 4.911 0.239 RESID 77 (F): CA 57.180 57.180 57.635 -0.455 RESID 77 (F): CB 43.500 43.500 42.403 1.097 RESID 77 (F): H 8.110 8.110 7.820 0.290 RESID 78 (I): N 116.410 116.410 123.728 -7.318 RESID 78 (I): HA 4.390 4.390 4.320 0.070 RESID 78 (I): C 174.770 174.770 174.743 0.027 RESID 78 (I): CA 59.190 59.190 59.932 -0.742 RESID 78 (I): CB 41.180 41.180 40.392 0.788 RESID 78 (I): H 8.930 8.930 7.910 1.020 RESID 79 (D): N 125.220 125.220 125.933 -0.713 RESID 79 (D): HA 4.500 4.500 5.181 -0.681 RESID 79 (D): C 176.490 176.490 176.852 -0.362 RESID 79 (D): CA 53.310 53.310 53.037 0.273 RESID 79 (D): CB 41.370 41.370 40.416 0.954 RESID 79 (D): H 8.610 8.610 8.836 -0.226 RESID 80 (Y): N 125.760 125.760 127.197 -1.437 RESID 80 (Y): HA 3.990 3.990 3.970 0.019 RESID 80 (Y): C 177.140 177.140 176.597 0.543 RESID 80 (Y): CA 61.580 61.580 62.789 -1.209 RESID 80 (Y): CB 38.890 38.890 38.675 0.215 RESID 80 (Y): H 8.460 8.460 8.485 -0.025 RESID 81 (K): N 118.320 118.320 118.743 -0.423 RESID 81 (K): HA 3.900 3.900 4.029 -0.129 RESID 81 (K): C 179.090 179.090 178.581 0.509 RESID 81 (K): CA 59.580 59.580 59.922 -0.342 RESID 81 (K): CB 31.760 31.760 31.502 0.258 RESID 81 (K): H 8.410 8.410 8.509 -0.099 RESID 82 (A): N 122.050 122.050 122.095 -0.045 RESID 82 (A): HA 4.130 4.130 4.207 -0.077 RESID 82 (A): C 179.740 179.740 179.011 0.729 RESID 82 (A): CA 54.520 54.520 54.757 -0.237 RESID 82 (A): CB 18.540 18.540 18.442 0.098 RESID 82 (A): H 7.770 7.770 8.008 -0.238 RESID 83 (F): N 117.810 117.810 116.464 1.346 RESID 83 (F): HA 4.290 4.290 4.422 -0.132 RESID 83 (F): C 176.460 176.460 176.249 0.211 RESID 83 (F): CA 60.030 60.030 60.047 -0.017 RESID 83 (F): CB 39.520 39.520 40.145 -0.625 RESID 83 (F): H 7.780 7.780 7.865 -0.085 RESID 84 (A): N 121.530 121.530 122.180 -0.650 RESID 84 (A): HA 3.660 3.660 4.057 -0.397 RESID 84 (A): C 179.010 179.010 178.886 0.124 RESID 84 (A): CA 55.030 55.030 54.112 0.918 RESID 84 (A): CB 18.130 18.130 18.349 -0.219 RESID 84 (A): H 8.290 8.290 8.309 -0.019 RESID 85 (A): N 117.720 117.720 120.256 -2.536 RESID 85 (A): HA 4.080 4.080 4.282 -0.202 RESID 85 (A): C 179.570 179.570 179.311 0.259 RESID 85 (A): CA 54.370 54.370 54.749 -0.379 RESID 85 (A): CB 18.290 18.290 18.444 -0.154 RESID 85 (A): H 7.700 7.700 8.724 -1.024 RESID 86 (M): N 116.570 116.570 116.452 0.118 RESID 86 (M): HA 4.160 4.160 4.134 0.026 RESID 86 (M): C 177.360 177.360 178.242 -0.882 RESID 86 (M): CA 57.380 57.380 58.618 -1.238 RESID 86 (M): CB 32.720 32.720 32.272 0.448 RESID 86 (M): H 7.560 7.560 7.362 0.198 RESID 87 (L): N 119.090 119.090 117.615 1.475 RESID 87 (L): HA 3.970 3.970 4.007 -0.037 RESID 87 (L): C 177.420 177.420 176.747 0.673 RESID 87 (L): CA 56.290 56.290 55.761 0.529 RESID 87 (L): CB 42.280 42.280 41.856 0.424 RESID 87 (L): H 7.570 7.570 7.208 0.362 RESID 88 (Y): N 117.060 117.060 113.456 3.604 RESID 88 (Y): HA 4.590 4.590 4.746 -0.156 RESID 88 (Y): C 175.870 175.870 175.076 0.794 RESID 88 (Y): CA 57.840 57.840 55.011 2.829 RESID 88 (Y): CB 38.640 38.640 38.047 0.593 RESID 88 (Y): H 7.740 7.740 7.131 0.609 RESID 89 (S): N 115.980 115.980 119.593 -3.613 RESID 89 (S): HA 4.440 4.440 4.475 -0.035 RESID 89 (S): C 174.460 174.460 174.530 -0.070 RESID 89 (S): CA 58.350 58.350 59.886 -1.536 RESID 89 (S): CB 63.990 63.990 62.561 1.429 RESID 89 (S): H 7.880 7.880 7.944 -0.064 RESID 90 (V): N 120.910 120.910 118.969 1.941 RESID 90 (V): HA 4.140 4.140 4.426 -0.286 RESID 90 (V): C 175.720 175.720 174.538 1.182 RESID 90 (V): CA 62.270 62.270 61.634 0.636 RESID 90 (V): CB 32.840 32.840 32.232 0.608 RESID 90 (V): H 8.020 8.020 7.937 0.083 RESID 91 (D): N 123.620 123.620 121.056 2.564 RESID 91 (D): HA 4.630 4.630 4.691 -0.061 RESID 91 (D): C 176.000 176.000 175.451 0.549 RESID 91 (D): CA 54.510 54.510 54.014 0.496 RESID 91 (D): CB 41.440 41.440 43.216 -1.776 RESID 91 (D): H 8.310 8.310 7.609 0.701 RESID 92 (E): N 122.170 122.170 120.750 1.420 RESID 92 (E): HA 4.360 4.360 4.404 -0.044 RESID 92 (E): C 175.660 175.660 176.429 -0.769 RESID 92 (E): CA 56.490 56.490 57.552 -1.062 RESID 92 (E): CB 32.850 32.850 30.513 2.337 RESID 92 (E): H 8.320 8.320 8.624 -0.304 N HA C CA CB H RESID 11 (S): 0.640 -0.283 0.945 0.222 -0.018 -0.138 RESID 12 (S): -2.149 -0.203 0.380 0.714 -0.591 0.213 RESID 13 (G): -1.088 ----- 0.378 0.633 ----- -0.039 RESID 14 (L): 0.011 -0.335 -0.400 1.219 -0.807 0.034 RESID 15 (V): 3.463 0.299 ----- -3.908 2.538 -0.143 RESID 16 (P): ----- 0.081 0.524 -0.519 0.210 ----- RESID 17 (R): 3.399 0.154 0.269 0.215 1.473 0.035 RESID 18 (G): -0.639 ----- -0.353 0.257 ----- 0.228 RESID 19 (S): 0.468 -0.295 0.388 0.687 1.102 -0.027 RESID 20 (H): -3.646 0.098 -0.227 -1.104 -0.486 0.038 RESID 21 (M): 4.461 -0.121 0.772 0.313 -1.165 0.408 RESID 22 (S): 0.737 -0.186 -0.323 -0.728 0.838 -0.290 RESID 23 (D): 0.714 -0.008 -0.931 -0.395 0.754 -0.017 RESID 24 (E): 1.539 0.067 0.255 -0.125 0.582 0.715 RESID 25 (K): 1.511 -0.088 -0.716 -0.101 -0.466 0.584 RESID 26 (T): -1.213 -0.068 -1.556 -1.206 0.563 0.627 RESID 27 (Q): 0.090 0.097 -0.368 -1.174 0.770 0.360 RESID 28 (L): 2.790 -0.149 -0.086 1.433 -0.293 0.489 RESID 29 (I): 0.038 0.005 0.044 -0.013 1.409 0.039 RESID 30 (E): 2.325 -0.270 1.172 0.326 0.417 0.269 RESID 31 (A): 0.320 -0.055 -0.420 -0.702 -0.388 0.520 RESID 32 (F): 0.348 0.087 -0.556 -1.424 1.020 0.309 RESID 33 (Y): 2.963 -0.390 0.113 1.574 1.616 0.311 RESID 34 (N): -0.438 -0.261 1.111 -0.376 -1.597 0.123 RESID 35 (F): 0.279 -0.088 2.201 0.010 -0.864 -0.108 RESID 36 (D): 0.319 -0.138 0.286 0.871 0.326 -0.176 RESID 37 (G): -0.198 ----- -0.191 0.997 ----- 0.258 RESID 38 (D): 1.120 0.291 ----- -0.666 1.932 0.064 RESID 39 (Y): 0.517 -0.231 -0.811 -0.067 -0.868 -0.109 RESID 40 (D): -1.542 0.085 -0.707 0.629 0.193 0.119 RESID 41 (G): 3.181 ----- 0.917 0.959 ----- -0.599 RESID 42 (F): 0.384 0.364 1.366 -0.431 -1.280 0.927 RESID 43 (V): -4.092 0.145 1.347 0.721 -3.003 0.375 RESID 44 (S): -0.676 0.718 0.481 1.420 0.275 0.812 RESID 45 (V): -0.944 0.331 -0.197 -0.317 0.568 -0.283 RESID 46 (E): 1.284 0.133 0.340 0.238 0.199 0.583 RESID 47 (E): 1.416 -0.101 0.650 0.959 0.059 0.603 RESID 48 (F): -0.180 0.145 -0.595 0.102 0.336 0.314 RESID 49 (R): -0.362 -0.191 -0.691 -0.272 0.366 -0.014 RESID 50 (G): -0.797 ----- -0.566 -0.106 ----- -0.575 RESID 51 (I): 0.443 0.023 0.852 -0.242 0.017 0.394 RESID 52 (I): -1.297 0.097 ----- -1.008 0.125 -0.862 RESID 53 (R): 0.262 0.168 -0.100 0.198 -0.579 -0.200 RESID 54 (D): 1.341 -0.085 0.664 1.234 0.295 -0.144 RESID 55 (G): -1.251 ----- -0.356 0.518 ----- 0.429 RESID 56 (L): 1.694 -0.085 ----- 0.883 -1.348 0.493 RESID 57 (P): ----- 0.098 0.614 -0.227 0.617 ----- RESID 58 (M): 0.813 0.198 0.663 0.337 2.633 -0.155 RESID 59 (T): -1.036 -0.034 -0.568 0.071 1.028 0.821 RESID 60 (E): -6.297 0.339 1.266 0.104 0.123 -0.129 RESID 61 (A): -1.085 0.269 0.497 -0.135 0.299 -0.017 RESID 62 (E): 0.241 0.499 1.169 0.635 1.963 -0.089 RESID 63 (I): 2.433 0.333 -0.895 1.326 1.187 0.953 RESID 64 (T): 1.308 0.074 -0.230 -0.315 0.395 -0.051 RESID 65 (E): 0.749 -0.138 -2.770 0.580 0.145 -0.532 RESID 66 (F): 3.241 -0.192 0.043 2.970 -0.853 0.343 RESID 67 (F): -1.423 -0.387 0.282 2.151 -0.293 -0.341 RESID 68 (E): 1.779 -0.355 1.085 1.209 -0.172 0.081 RESID 69 (A): -1.395 -0.132 0.833 0.236 0.012 -0.268 RESID 70 (A): -1.343 -0.342 0.089 0.399 -0.875 0.280 RESID 71 (D): -2.007 0.046 ----- 1.677 -2.330 0.461 RESID 72 (P): ----- 0.073 0.265 0.310 -0.736 ----- RESID 73 (N): -1.027 0.202 0.115 -0.638 -0.392 0.867 RESID 74 (N): 4.563 -0.085 ----- 0.605 1.066 -0.142 RESID 75 (T): 2.967 -0.320 ----- 2.144 1.197 1.629 RESID 76 (G): 2.770 ----- 0.017 -0.400 ----- 1.744 RESID 77 (F): 1.865 0.239 ----- -0.455 1.097 0.290 RESID 78 (I): -7.318 0.070 0.027 -0.742 0.788 1.020 RESID 79 (D): -0.713 -0.681 -0.362 0.273 0.954 -0.226 RESID 80 (Y): -1.437 0.019 0.543 -1.209 0.215 -0.025 RESID 81 (K): -0.423 -0.129 0.509 -0.342 0.258 -0.099 RESID 82 (A): -0.045 -0.077 0.729 -0.237 0.098 -0.238 RESID 83 (F): 1.346 -0.132 0.211 -0.017 -0.625 -0.085 RESID 84 (A): -0.650 -0.397 0.124 0.918 -0.219 -0.019 RESID 85 (A): -2.536 -0.202 0.259 -0.379 -0.154 -1.024 RESID 86 (M): 0.118 0.026 -0.882 -1.238 0.448 0.198 RESID 87 (L): 1.475 -0.037 0.673 0.529 0.424 0.362 RESID 88 (Y): 3.604 -0.156 0.794 2.829 0.593 0.609 RESID 89 (S): -3.613 -0.035 -0.070 -1.536 1.429 -0.064 RESID 90 (V): 1.941 -0.286 1.182 0.636 0.608 0.083 RESID 91 (D): 2.564 -0.061 0.549 0.496 -1.776 0.701 RESID 92 (E): 1.420 -0.044 -0.769 -1.062 2.337 -0.304 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 79 Average Difference: -0.258 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 89 Average Difference: 0.009 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 75 Average Difference: -0.169 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 82 Average Difference: -0.170 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 75 Average Difference: -0.210 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 79 Average Difference: -0.172 +/- 0.472 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.930 1.110 RESID 11 (S): N 116.840 116.840 117.879 -1.039 RESID 11 (S): HA 4.430 4.430 4.435 -0.005 RESID 11 (S): C 174.630 174.630 174.527 0.103 RESID 11 (S): CA 58.350 58.350 58.620 -0.270 RESID 11 (S): CB 64.120 64.120 63.771 0.349 RESID 11 (S): H 8.360 8.360 8.417 -0.057 RESID 12 (S): N 118.030 118.030 116.245 1.785 RESID 12 (S): HA 4.440 4.440 4.182 0.258 RESID 12 (S): C 174.880 174.880 174.091 0.789 RESID 12 (S): CA 58.680 58.680 58.226 0.454 RESID 12 (S): CB 63.890 63.890 61.579 2.311 RESID 12 (S): H 8.490 8.490 8.204 0.286 RESID 13 (G): N 110.450 110.450 108.812 1.638 RESID 13 (G): C 173.790 173.790 173.950 -0.160 RESID 13 (G): CA 45.460 45.460 44.917 0.543 RESID 13 (G): H 8.390 8.390 7.783 0.607 RESID 14 (L): N 121.310 121.310 122.266 -0.956 RESID 14 (L): HA 4.340 4.340 4.617 -0.277 RESID 14 (L): C 176.930 176.930 175.986 0.944 RESID 14 (L): CA 55.200 55.200 54.513 0.687 RESID 14 (L): CB 42.600 42.600 41.892 0.708 RESID 14 (L): H 8.020 8.020 7.542 0.478 RESID 15 (V): N 121.550 121.550 118.000 3.550 RESID 15 (V): HA 4.370 4.370 4.242 0.128 RESID 15 (V): CA 59.720 59.720 60.816 -1.096 RESID 15 (V): CB 32.770 32.770 31.048 1.722 RESID 15 (V): H 8.030 8.030 7.657 0.373 RESID 16 (P): HA 4.370 4.370 4.293 0.077 RESID 16 (P): C 176.720 176.720 177.181 -0.461 RESID 16 (P): CA 62.650 62.650 64.879 -2.229 RESID 16 (P): CB 32.240 32.240 32.018 0.222 RESID 17 (R): N 121.890 121.890 115.097 6.793 RESID 17 (R): HA 4.280 4.280 4.367 -0.087 RESID 17 (R): C 176.940 176.940 176.936 0.004 RESID 17 (R): CA 56.360 56.360 56.048 0.312 RESID 17 (R): CB 31.050 31.050 31.794 -0.744 RESID 17 (R): H 8.450 8.450 7.914 0.536 RESID 18 (G): N 110.160 110.160 107.958 2.202 RESID 18 (G): C 174.110 174.110 173.872 0.238 RESID 18 (G): CA 45.390 45.390 45.259 0.131 RESID 18 (G): H 8.480 8.480 8.185 0.295 RESID 19 (S): N 115.500 115.500 117.599 -2.099 RESID 19 (S): HA 4.400 4.400 4.618 -0.218 RESID 19 (S): C 174.380 174.380 174.225 0.155 RESID 19 (S): CA 58.610 58.610 57.513 1.097 RESID 19 (S): CB 63.830 63.830 63.799 0.031 RESID 19 (S): H 8.210 8.210 7.917 0.293 RESID 20 (H): N 120.770 120.770 125.903 -5.133 RESID 20 (H): HA 4.610 4.610 4.498 0.112 RESID 20 (H): C 174.870 174.870 176.240 -1.370 RESID 20 (H): CA 56.130 56.130 56.874 -0.744 RESID 20 (H): CB 29.710 29.710 30.549 -0.840 RESID 20 (H): H 8.590 8.590 8.738 -0.148 RESID 21 (M): N 121.440 121.440 119.845 1.595 RESID 21 (M): HA 4.470 4.470 4.574 -0.104 RESID 21 (M): C 176.030 176.030 175.975 0.055 RESID 21 (M): CA 55.490 55.490 55.262 0.228 RESID 21 (M): CB 33.170 33.170 31.668 1.502 RESID 21 (M): H 8.310 8.310 8.463 -0.153 RESID 22 (S): N 116.860 116.860 115.106 1.754 RESID 22 (S): HA 4.430 4.430 4.511 -0.081 RESID 22 (S): C 174.630 174.630 174.617 0.013 RESID 22 (S): CA 58.410 58.410 58.935 -0.525 RESID 22 (S): CB 64.030 64.030 63.540 0.490 RESID 22 (S): H 8.340 8.340 8.205 0.135 RESID 23 (D): N 122.660 122.660 121.308 1.352 RESID 23 (D): HA 4.550 4.550 4.632 -0.082 RESID 23 (D): C 176.860 176.860 177.303 -0.443 RESID 23 (D): CA 55.330 55.330 55.598 -0.268 RESID 23 (D): CB 41.000 41.000 40.892 0.108 RESID 23 (D): H 8.540 8.540 8.134 0.406 RESID 24 (E): N 120.400 120.400 117.507 2.893 RESID 24 (E): HA 4.140 4.140 4.091 0.049 RESID 24 (E): C 177.540 177.540 177.570 -0.030 RESID 24 (E): CA 58.360 58.360 58.411 -0.051 RESID 24 (E): CB 29.750 29.750 29.172 0.578 RESID 24 (E): H 8.610 8.610 8.259 0.351 RESID 25 (K): N 120.390 120.390 118.430 1.960 RESID 25 (K): HA 4.190 4.190 4.327 -0.137 RESID 25 (K): C 177.490 177.490 178.201 -0.711 RESID 25 (K): CA 58.110 58.110 57.948 0.162 RESID 25 (K): CB 32.490 32.490 33.029 -0.539 RESID 25 (K): H 8.210 8.210 7.617 0.593 RESID 26 (T): N 114.880 114.880 116.331 -1.451 RESID 26 (T): HA 4.040 4.040 4.099 -0.059 RESID 26 (T): C 175.430 175.430 176.784 -1.354 RESID 26 (T): CA 64.620 64.620 65.784 -1.164 RESID 26 (T): CB 69.110 69.110 68.571 0.539 RESID 26 (T): H 8.080 8.080 7.617 0.463 RESID 27 (Q): N 120.940 120.940 121.561 -0.621 RESID 27 (Q): HA 4.190 4.190 4.055 0.135 RESID 27 (Q): C 177.280 177.280 176.886 0.394 RESID 27 (Q): CA 57.550 57.550 58.499 -0.949 RESID 27 (Q): CB 29.090 29.090 28.573 0.517 RESID 27 (Q): H 8.240 8.240 7.818 0.422 RESID 28 (L): N 121.860 121.860 117.856 4.004 RESID 28 (L): HA 4.170 4.170 4.334 -0.164 RESID 28 (L): C 177.750 177.750 178.147 -0.397 RESID 28 (L): CA 57.080 57.080 55.614 1.466 RESID 28 (L): CB 42.270 42.270 42.474 -0.204 RESID 28 (L): H 7.950 7.950 7.505 0.445 RESID 29 (I): N 119.260 119.260 119.294 -0.034 RESID 29 (I): HA 3.900 3.900 3.820 0.080 RESID 29 (I): C 177.140 177.140 177.778 -0.638 RESID 29 (I): CA 63.300 63.300 63.550 -0.250 RESID 29 (I): CB 38.280 38.280 36.933 1.347 RESID 29 (I): H 7.950 7.950 7.911 0.039 RESID 30 (E): N 120.500 120.500 119.002 1.498 RESID 30 (E): HA 4.050 4.050 4.347 -0.297 RESID 30 (E): C 177.560 177.560 176.583 0.977 RESID 30 (E): CA 58.090 58.090 57.990 0.100 RESID 30 (E): CB 29.590 29.590 29.052 0.538 RESID 30 (E): H 8.220 8.220 8.022 0.198 RESID 31 (A): N 121.550 121.550 120.594 0.956 RESID 31 (A): HA 4.150 4.150 4.432 -0.282 RESID 31 (A): C 178.550 178.550 179.145 -0.595 RESID 31 (A): CA 53.800 53.800 53.886 -0.087 RESID 31 (A): CB 18.630 18.630 19.215 -0.585 RESID 31 (A): H 7.890 7.890 7.543 0.347 RESID 32 (F): N 117.240 117.240 118.013 -0.773 RESID 32 (F): HA 4.300 4.300 4.272 0.028 RESID 32 (F): C 176.210 176.210 176.366 -0.156 RESID 32 (F): CA 59.340 59.340 60.446 -1.106 RESID 32 (F): CB 39.750 39.750 38.730 1.020 RESID 32 (F): H 7.930 7.930 7.489 0.441 RESID 33 (Y): N 119.050 119.050 114.579 4.471 RESID 33 (Y): HA 4.330 4.330 4.661 -0.331 RESID 33 (Y): C 175.680 175.680 175.636 0.044 RESID 33 (Y): CA 58.920 58.920 57.530 1.390 RESID 33 (Y): CB 38.540 38.540 37.596 0.944 RESID 33 (Y): H 7.950 7.950 8.197 -0.247 RESID 34 (N): N 118.390 118.390 118.517 -0.127 RESID 34 (N): HA 4.630 4.630 4.817 -0.187 RESID 34 (N): C 174.810 174.810 173.821 0.989 RESID 34 (N): CA 53.150 53.150 53.958 -0.808 RESID 34 (N): CB 38.980 38.980 39.311 -0.331 RESID 34 (N): H 7.960 7.960 8.030 -0.070 RESID 35 (F): N 120.670 120.670 119.908 0.762 RESID 35 (F): HA 4.450 4.450 4.677 -0.227 RESID 35 (F): C 175.310 175.310 174.671 0.639 RESID 35 (F): CA 58.320 58.320 57.160 1.159 RESID 35 (F): CB 39.420 39.420 40.214 -0.794 RESID 35 (F): H 7.830 7.830 8.338 -0.508 RESID 36 (D): N 122.400 122.400 121.412 0.988 RESID 36 (D): HA 4.590 4.590 4.391 0.199 RESID 36 (D): C 176.150 176.150 176.784 -0.634 RESID 36 (D): CA 54.070 54.070 54.842 -0.772 RESID 36 (D): CB 41.320 41.320 40.352 0.968 RESID 36 (D): H 8.180 8.180 8.638 -0.458 RESID 37 (G): N 108.560 108.560 104.438 4.122 RESID 37 (G): C 173.660 173.660 174.363 -0.703 RESID 37 (G): CA 45.610 45.610 45.944 -0.334 RESID 37 (G): H 7.680 7.680 8.783 -1.103 RESID 38 (D): N 120.010 120.010 116.336 3.674 RESID 38 (D): HA 4.600 4.600 4.099 0.501 RESID 38 (D): CA 54.260 54.260 55.253 -0.993 RESID 38 (D): CB 41.450 41.450 39.052 2.398 RESID 38 (D): H 8.220 8.220 8.022 0.198 RESID 39 (Y): N 121.030 121.030 119.484 1.546 RESID 39 (Y): HA 4.390 4.390 4.166 0.224 RESID 39 (Y): C 175.290 175.290 176.294 -1.004 RESID 39 (Y): CA 58.200 58.200 61.194 -2.994 RESID 39 (Y): CB 39.170 39.170 39.308 -0.138 RESID 39 (Y): H 8.090 8.090 7.855 0.235 RESID 40 (D): N 122.020 122.020 115.808 6.212 RESID 40 (D): HA 4.600 4.600 4.677 -0.077 RESID 40 (D): C 175.970 175.970 175.816 0.154 RESID 40 (D): CA 54.220 54.220 53.400 0.820 RESID 40 (D): CB 41.520 41.520 43.060 -1.540 RESID 40 (D): H 8.200 8.200 8.196 0.004 RESID 41 (G): N 108.330 108.330 106.469 1.861 RESID 41 (G): C 173.000 173.000 172.377 0.623 RESID 41 (G): CA 45.420 45.420 44.239 1.181 RESID 41 (G): H 7.830 7.830 8.229 -0.399 RESID 42 (F): N 118.600 118.600 118.290 0.310 RESID 42 (F): HA 5.260 5.260 4.833 0.427 RESID 42 (F): C 175.660 175.660 174.072 1.588 RESID 42 (F): CA 57.160 57.160 56.770 0.390 RESID 42 (F): CB 41.170 41.170 42.199 -1.029 RESID 42 (F): H 8.150 8.150 7.283 0.867 RESID 43 (V): N 119.180 119.180 124.579 -5.399 RESID 43 (V): HA 4.670 4.670 4.409 0.261 RESID 43 (V): C 175.110 175.110 174.241 0.869 RESID 43 (V): CA 60.620 60.620 60.189 0.431 RESID 43 (V): CB 32.880 32.880 34.469 -1.589 RESID 43 (V): H 9.070 9.070 8.717 0.353 RESID 44 (S): N 121.380 121.380 123.576 -2.196 RESID 44 (S): HA 4.570 4.570 4.092 0.478 RESID 44 (S): C 175.660 175.660 175.198 0.462 RESID 44 (S): CA 57.720 57.720 57.386 0.334 RESID 44 (S): CB 63.690 63.690 62.994 0.696 RESID 44 (S): H 9.140 9.140 8.561 0.579 RESID 45 (V): N 122.720 122.720 122.831 -0.111 RESID 45 (V): HA 3.500 3.500 3.298 0.202 RESID 45 (V): C 177.240 177.240 177.357 -0.117 RESID 45 (V): CA 66.270 66.270 66.764 -0.494 RESID 45 (V): CB 31.450 31.450 31.019 0.431 RESID 45 (V): H 8.140 8.140 8.486 -0.346 RESID 46 (E): N 118.990 118.990 118.749 0.241 RESID 46 (E): HA 3.980 3.980 3.836 0.144 RESID 46 (E): C 179.460 179.460 179.133 0.327 RESID 46 (E): CA 59.560 59.560 59.621 -0.061 RESID 46 (E): CB 29.160 29.160 28.861 0.299 RESID 46 (E): H 8.230 8.230 7.496 0.734 RESID 47 (E): N 120.120 120.120 118.273 1.847 RESID 47 (E): HA 4.080 4.080 4.175 -0.095 RESID 47 (E): C 179.170 179.170 178.510 0.660 RESID 47 (E): CA 58.890 58.890 57.970 0.920 RESID 47 (E): CB 29.820 29.820 29.713 0.107 RESID 47 (E): H 7.880 7.880 8.001 -0.121 RESID 48 (F): N 120.830 120.830 121.402 -0.572 RESID 48 (F): HA 4.190 4.190 4.097 0.093 RESID 48 (F): C 176.920 176.920 177.477 -0.557 RESID 48 (F): CA 60.870 60.870 60.668 0.202 RESID 48 (F): CB 39.260 39.260 38.931 0.329 RESID 48 (F): H 8.600 8.600 8.080 0.520 RESID 49 (R): N 118.470 118.470 119.480 -1.010 RESID 49 (R): HA 3.860 3.860 4.099 -0.239 RESID 49 (R): C 178.090 178.090 178.789 -0.699 RESID 49 (R): CA 60.070 60.070 60.565 -0.495 RESID 49 (R): CB 30.140 30.140 29.897 0.243 RESID 49 (R): H 8.650 8.650 8.915 -0.265 RESID 50 (G): N 105.080 105.080 105.665 -0.585 RESID 50 (G): C 175.090 175.090 175.817 -0.727 RESID 50 (G): CA 46.680 46.680 46.847 -0.167 RESID 50 (G): H 7.620 7.620 8.072 -0.452 RESID 51 (I): N 121.440 121.440 121.430 0.010 RESID 51 (I): HA 3.830 3.830 3.971 -0.141 RESID 51 (I): C 178.300 178.300 177.594 0.706 RESID 51 (I): CA 63.840 63.840 63.666 0.174 RESID 51 (I): CB 38.310 38.310 38.605 -0.295 RESID 51 (I): H 7.470 7.470 7.259 0.211 RESID 52 (I): N 118.930 118.930 119.860 -0.930 RESID 52 (I): HA 3.740 3.740 3.784 -0.044 RESID 52 (I): CA 63.760 63.760 63.120 0.640 RESID 52 (I): CB 38.030 38.030 36.571 1.459 RESID 52 (I): H 7.790 7.790 8.610 -0.820 RESID 53 (R): N 120.140 120.140 120.173 -0.033 RESID 53 (R): HA 4.090 4.090 4.007 0.083 RESID 53 (R): C 177.380 177.380 176.887 0.493 RESID 53 (R): CA 60.110 60.110 58.671 1.439 RESID 53 (R): CB 29.580 29.580 30.282 -0.702 RESID 53 (R): H 7.930 7.930 8.171 -0.241 RESID 54 (D): N 117.500 117.500 115.837 1.663 RESID 54 (D): HA 4.600 4.600 4.773 -0.173 RESID 54 (D): C 176.930 176.930 176.174 0.756 RESID 54 (D): CA 55.540 55.540 54.202 1.338 RESID 54 (D): CB 41.100 41.100 41.309 -0.209 RESID 54 (D): H 7.870 7.870 8.094 -0.224 RESID 55 (G): N 106.370 106.370 108.375 -2.005 RESID 55 (G): C 173.460 173.460 173.775 -0.315 RESID 55 (G): CA 46.000 46.000 45.540 0.460 RESID 55 (G): H 7.880 7.880 7.708 0.172 RESID 56 (L): N 122.630 122.630 122.269 0.361 RESID 56 (L): HA 4.770 4.770 4.814 -0.044 RESID 56 (L): CA 52.490 52.490 51.357 1.133 RESID 56 (L): CB 43.120 43.120 42.075 1.045 RESID 56 (L): H 8.220 8.220 7.892 0.328 RESID 57 (P): HA 4.580 4.580 4.497 0.083 RESID 57 (P): C 176.150 176.150 175.509 0.641 RESID 57 (P): CA 62.420 62.420 62.804 -0.384 RESID 57 (P): CB 30.740 30.740 30.126 0.614 RESID 58 (M): N 121.810 121.810 122.739 -0.929 RESID 58 (M): HA 4.630 4.630 4.523 0.107 RESID 58 (M): C 176.150 176.150 175.330 0.820 RESID 58 (M): CA 55.560 55.560 54.825 0.735 RESID 58 (M): CB 36.820 36.820 35.185 1.635 RESID 58 (M): H 7.690 7.690 7.903 -0.213 RESID 59 (T): N 114.180 114.180 115.798 -1.618 RESID 59 (T): HA 4.450 4.450 4.419 0.031 RESID 59 (T): C 175.170 175.170 175.746 -0.576 RESID 59 (T): CA 60.780 60.780 60.136 0.643 RESID 59 (T): CB 71.060 71.060 69.633 1.427 RESID 59 (T): H 8.940 8.940 8.247 0.693 RESID 60 (E): N 120.620 120.620 125.094 -4.474 RESID 60 (E): HA 4.010 4.010 3.703 0.307 RESID 60 (E): C 179.010 179.010 177.979 1.031 RESID 60 (E): CA 59.820 59.820 59.943 -0.123 RESID 60 (E): CB 29.050 29.050 28.412 0.638 RESID 60 (E): H 8.850 8.850 8.946 -0.096 RESID 61 (A): N 121.080 121.080 122.334 -1.254 RESID 61 (A): HA 4.140 4.140 3.975 0.165 RESID 61 (A): C 180.350 180.350 180.114 0.236 RESID 61 (A): CA 55.090 55.090 55.264 -0.174 RESID 61 (A): CB 18.210 18.210 17.901 0.309 RESID 61 (A): H 8.370 8.370 8.405 -0.035 RESID 62 (E): N 118.890 118.890 118.981 -0.091 RESID 62 (E): HA 4.000 4.000 3.527 0.473 RESID 62 (E): C 179.690 179.690 178.652 1.038 RESID 62 (E): CA 58.990 58.990 58.284 0.706 RESID 62 (E): CB 30.310 30.310 28.371 1.939 RESID 62 (E): H 7.680 7.680 7.684 -0.004 RESID 63 (I): N 122.340 122.340 119.880 2.460 RESID 63 (I): HA 3.570 3.570 3.228 0.342 RESID 63 (I): C 177.260 177.260 178.224 -0.964 RESID 63 (I): CA 65.890 65.890 64.664 1.226 RESID 63 (I): CB 37.980 37.980 36.893 1.087 RESID 63 (I): H 8.420 8.420 7.598 0.822 RESID 64 (T): N 116.970 116.970 115.564 1.406 RESID 64 (T): HA 3.940 3.940 3.873 0.067 RESID 64 (T): C 176.520 176.520 176.759 -0.239 RESID 64 (T): CA 67.060 67.060 67.281 -0.221 RESID 64 (T): CB 68.750 68.750 68.333 0.417 RESID 64 (T): H 8.310 8.310 8.393 -0.083 RESID 65 (E): N 120.760 120.760 119.986 0.774 RESID 65 (E): HA 4.030 4.030 4.181 -0.151 RESID 65 (E): C 175.830 175.830 178.793 -2.963 RESID 65 (E): CA 59.500 59.500 58.903 0.597 RESID 65 (E): CB 29.770 29.770 29.633 0.137 RESID 65 (E): H 7.970 7.970 8.497 -0.527 RESID 66 (F): N 120.940 120.940 118.088 2.852 RESID 66 (F): HA 4.240 4.240 4.475 -0.235 RESID 66 (F): C 177.330 177.330 177.498 -0.168 RESID 66 (F): CA 61.200 61.200 58.831 2.369 RESID 66 (F): CB 38.530 38.530 39.252 -0.722 RESID 66 (F): H 8.100 8.100 7.765 0.335 RESID 67 (F): N 118.110 118.110 119.338 -1.228 RESID 67 (F): HA 3.950 3.950 4.460 -0.510 RESID 67 (F): C 178.090 178.090 178.063 0.027 RESID 67 (F): CA 61.200 61.200 59.045 2.155 RESID 67 (F): CB 38.250 38.250 38.503 -0.253 RESID 67 (F): H 8.380 8.380 8.770 -0.390 RESID 68 (E): N 119.650 119.650 118.302 1.348 RESID 68 (E): HA 4.010 4.010 4.631 -0.621 RESID 68 (E): C 177.910 177.910 177.147 0.763 RESID 68 (E): CA 59.240 59.240 57.688 1.552 RESID 68 (E): CB 29.370 29.370 29.749 -0.379 RESID 68 (E): H 8.230 8.230 8.250 -0.020 RESID 69 (A): N 119.090 119.090 120.149 -1.059 RESID 69 (A): HA 4.180 4.180 4.469 -0.289 RESID 69 (A): C 179.030 179.030 178.332 0.698 RESID 69 (A): CA 53.600 53.600 53.390 0.210 RESID 69 (A): CB 18.780 18.780 18.749 0.031 RESID 69 (A): H 7.340 7.340 7.730 -0.390 RESID 70 (A): N 118.670 118.670 120.185 -1.515 RESID 70 (A): HA 4.020 4.020 4.372 -0.352 RESID 70 (A): C 176.820 176.820 176.791 0.029 RESID 70 (A): CA 53.090 53.090 52.684 0.406 RESID 70 (A): CB 19.610 19.610 20.403 -0.793 RESID 70 (A): H 8.050 8.050 7.808 0.242 RESID 71 (D): N 116.780 116.780 117.324 -0.544 RESID 71 (D): HA 5.220 5.220 5.142 0.078 RESID 71 (D): CA 52.150 52.150 50.485 1.665 RESID 71 (D): CB 40.910 40.910 42.808 -1.898 RESID 71 (D): H 8.010 8.010 7.619 0.391 RESID 72 (P): HA 4.470 4.470 4.393 0.077 RESID 72 (P): C 177.970 177.970 177.375 0.595 RESID 72 (P): CA 64.910 64.910 64.535 0.375 RESID 72 (P): CB 31.880 31.880 32.445 -0.565 RESID 73 (N): N 114.930 114.930 116.837 -1.907 RESID 73 (N): HA 4.880 4.880 4.594 0.286 RESID 73 (N): C 174.880 174.880 174.907 -0.027 RESID 73 (N): CA 52.840 52.840 53.622 -0.782 RESID 73 (N): CB 38.380 38.380 38.750 -0.370 RESID 73 (N): H 9.030 9.030 8.678 0.352 RESID 74 (N): N 118.340 118.340 112.819 5.521 RESID 74 (N): HA 4.360 4.360 4.597 -0.237 RESID 74 (N): CA 54.590 54.590 54.011 0.579 RESID 74 (N): CB 37.160 37.160 36.121 1.039 RESID 74 (N): H 8.320 8.320 8.526 -0.206 RESID 75 (T): N 113.450 113.450 110.845 2.605 RESID 75 (T): HA 4.210 4.210 4.469 -0.259 RESID 75 (T): CA 63.410 63.410 61.115 2.295 RESID 75 (T): CB 70.540 70.540 68.614 1.926 RESID 75 (T): H 9.870 9.870 8.956 0.914 RESID 76 (G): N 111.810 111.810 108.786 3.024 RESID 76 (G): C 173.670 173.670 173.739 -0.069 RESID 76 (G): CA 45.120 45.120 45.545 -0.425 RESID 76 (G): H 10.250 10.250 8.609 1.641 RESID 77 (F): N 120.560 120.560 118.541 2.019 RESID 77 (F): HA 5.150 5.150 4.903 0.247 RESID 77 (F): CA 57.180 57.180 57.218 -0.038 RESID 77 (F): CB 43.500 43.500 42.287 1.213 RESID 77 (F): H 8.110 8.110 7.687 0.423 RESID 78 (I): N 116.410 116.410 122.775 -6.365 RESID 78 (I): HA 4.390 4.390 4.320 0.070 RESID 78 (I): C 174.770 174.770 174.799 -0.029 RESID 78 (I): CA 59.190 59.190 59.894 -0.704 RESID 78 (I): CB 41.180 41.180 40.605 0.575 RESID 78 (I): H 8.930 8.930 7.966 0.964 RESID 79 (D): N 125.220 125.220 125.924 -0.704 RESID 79 (D): HA 4.500 4.500 5.165 -0.665 RESID 79 (D): C 176.490 176.490 176.738 -0.248 RESID 79 (D): CA 53.310 53.310 53.229 0.081 RESID 79 (D): CB 41.370 41.370 40.431 0.938 RESID 79 (D): H 8.610 8.610 8.847 -0.237 RESID 80 (Y): N 125.760 125.760 127.902 -2.142 RESID 80 (Y): HA 3.990 3.990 4.045 -0.055 RESID 80 (Y): C 177.140 177.140 176.684 0.456 RESID 80 (Y): CA 61.580 61.580 62.866 -1.286 RESID 80 (Y): CB 38.890 38.890 38.699 0.191 RESID 80 (Y): H 8.460 8.460 8.594 -0.134 RESID 81 (K): N 118.320 118.320 118.413 -0.093 RESID 81 (K): HA 3.900 3.900 3.931 -0.031 RESID 81 (K): C 179.090 179.090 178.504 0.586 RESID 81 (K): CA 59.580 59.580 59.646 -0.066 RESID 81 (K): CB 31.760 31.760 31.806 -0.046 RESID 81 (K): H 8.410 8.410 8.431 -0.021 RESID 82 (A): N 122.050 122.050 121.181 0.869 RESID 82 (A): HA 4.130 4.130 4.137 -0.007 RESID 82 (A): C 179.740 179.740 179.199 0.541 RESID 82 (A): CA 54.520 54.520 54.759 -0.239 RESID 82 (A): CB 18.540 18.540 18.396 0.144 RESID 82 (A): H 7.770 7.770 8.081 -0.311 RESID 83 (F): N 117.810 117.810 116.752 1.058 RESID 83 (F): HA 4.290 4.290 4.487 -0.197 RESID 83 (F): C 176.460 176.460 176.767 -0.307 RESID 83 (F): CA 60.030 60.030 59.490 0.540 RESID 83 (F): CB 39.520 39.520 40.162 -0.642 RESID 83 (F): H 7.780 7.780 7.958 -0.178 RESID 84 (A): N 121.530 121.530 121.430 0.100 RESID 84 (A): HA 3.660 3.660 4.197 -0.537 RESID 84 (A): C 179.010 179.010 179.225 -0.215 RESID 84 (A): CA 55.030 55.030 53.794 1.236 RESID 84 (A): CB 18.130 18.130 18.216 -0.087 RESID 84 (A): H 8.290 8.290 8.177 0.113 RESID 85 (A): N 117.720 117.720 121.016 -3.296 RESID 85 (A): HA 4.080 4.080 4.197 -0.117 RESID 85 (A): C 179.570 179.570 178.964 0.606 RESID 85 (A): CA 54.370 54.370 54.548 -0.178 RESID 85 (A): CB 18.290 18.290 18.204 0.086 RESID 85 (A): H 7.700 7.700 8.686 -0.986 RESID 86 (M): N 116.570 116.570 116.990 -0.420 RESID 86 (M): HA 4.160 4.160 4.122 0.038 RESID 86 (M): C 177.360 177.360 177.969 -0.609 RESID 86 (M): CA 57.380 57.380 58.975 -1.595 RESID 86 (M): CB 32.720 32.720 32.354 0.366 RESID 86 (M): H 7.560 7.560 7.594 -0.034 RESID 87 (L): N 119.090 119.090 116.600 2.490 RESID 87 (L): HA 3.970 3.970 4.317 -0.347 RESID 87 (L): C 177.420 177.420 177.078 0.342 RESID 87 (L): CA 56.290 56.290 55.596 0.694 RESID 87 (L): CB 42.280 42.280 42.288 -0.008 RESID 87 (L): H 7.570 7.570 7.639 -0.069 RESID 88 (Y): N 117.060 117.060 115.202 1.858 RESID 88 (Y): HA 4.590 4.590 4.710 -0.120 RESID 88 (Y): C 175.870 175.870 175.071 0.799 RESID 88 (Y): CA 57.840 57.840 56.094 1.746 RESID 88 (Y): CB 38.640 38.640 38.562 0.078 RESID 88 (Y): H 7.740 7.740 7.411 0.329 RESID 89 (S): N 115.980 115.980 118.848 -2.868 RESID 89 (S): HA 4.440 4.440 4.536 -0.096 RESID 89 (S): C 174.460 174.460 174.440 0.020 RESID 89 (S): CA 58.350 58.350 58.259 0.091 RESID 89 (S): CB 63.990 63.990 62.243 1.747 RESID 89 (S): H 7.880 7.880 7.933 -0.053 RESID 90 (V): N 120.910 120.910 118.294 2.616 RESID 90 (V): HA 4.140 4.140 3.668 0.472 RESID 90 (V): C 175.720 175.720 174.375 1.345 RESID 90 (V): CA 62.270 62.270 62.967 -0.697 RESID 90 (V): CB 32.840 32.840 30.451 2.389 RESID 90 (V): H 8.020 8.020 7.865 0.155 RESID 91 (D): N 123.620 123.620 119.509 4.111 RESID 91 (D): HA 4.630 4.630 4.491 0.139 RESID 91 (D): C 176.000 176.000 176.218 -0.218 RESID 91 (D): CA 54.510 54.510 55.144 -0.634 RESID 91 (D): CB 41.440 41.440 41.885 -0.445 RESID 91 (D): H 8.310 8.310 7.828 0.482 RESID 92 (E): N 122.170 122.170 120.770 1.400 RESID 92 (E): HA 4.360 4.360 4.248 0.112 RESID 92 (E): C 175.660 175.660 176.265 -0.605 RESID 92 (E): CA 56.490 56.490 56.581 -0.091 RESID 92 (E): CB 32.850 32.850 29.715 3.135 RESID 92 (E): H 8.320 8.320 8.683 -0.363 N HA C CA CB H RESID 11 (S): -1.039 -0.005 0.103 -0.270 0.349 -0.057 RESID 12 (S): 1.785 0.258 0.789 0.454 2.311 0.286 RESID 13 (G): 1.638 ----- -0.160 0.543 ----- 0.607 RESID 14 (L): -0.956 -0.277 0.944 0.687 0.708 0.478 RESID 15 (V): 3.550 0.128 ----- -1.096 1.722 0.373 RESID 16 (P): ----- 0.077 -0.461 -2.229 0.222 ----- RESID 17 (R): 6.793 -0.087 0.004 0.312 -0.744 0.536 RESID 18 (G): 2.202 ----- 0.238 0.131 ----- 0.295 RESID 19 (S): -2.099 -0.218 0.155 1.097 0.031 0.293 RESID 20 (H): -5.133 0.112 -1.370 -0.744 -0.840 -0.148 RESID 21 (M): 1.595 -0.104 0.055 0.228 1.502 -0.153 RESID 22 (S): 1.754 -0.081 0.013 -0.525 0.490 0.135 RESID 23 (D): 1.352 -0.082 -0.443 -0.268 0.108 0.406 RESID 24 (E): 2.893 0.049 -0.030 -0.051 0.578 0.351 RESID 25 (K): 1.960 -0.137 -0.711 0.162 -0.539 0.593 RESID 26 (T): -1.451 -0.059 -1.354 -1.164 0.539 0.463 RESID 27 (Q): -0.621 0.135 0.394 -0.949 0.517 0.422 RESID 28 (L): 4.004 -0.164 -0.397 1.466 -0.204 0.445 RESID 29 (I): -0.034 0.080 -0.638 -0.250 1.347 0.039 RESID 30 (E): 1.498 -0.297 0.977 0.100 0.538 0.198 RESID 31 (A): 0.956 -0.282 -0.595 -0.087 -0.585 0.347 RESID 32 (F): -0.773 0.028 -0.156 -1.106 1.020 0.441 RESID 33 (Y): 4.471 -0.331 0.044 1.390 0.944 -0.247 RESID 34 (N): -0.127 -0.187 0.989 -0.808 -0.331 -0.070 RESID 35 (F): 0.762 -0.227 0.639 1.159 -0.794 -0.508 RESID 36 (D): 0.988 0.199 -0.634 -0.772 0.968 -0.458 RESID 37 (G): 4.122 ----- -0.703 -0.334 ----- -1.103 RESID 38 (D): 3.674 0.501 ----- -0.993 2.398 0.198 RESID 39 (Y): 1.546 0.224 -1.004 -2.994 -0.138 0.235 RESID 40 (D): 6.212 -0.077 0.154 0.820 -1.540 0.004 RESID 41 (G): 1.861 ----- 0.623 1.181 ----- -0.399 RESID 42 (F): 0.310 0.427 1.588 0.390 -1.029 0.867 RESID 43 (V): -5.399 0.261 0.869 0.431 -1.589 0.353 RESID 44 (S): -2.196 0.478 0.462 0.334 0.696 0.579 RESID 45 (V): -0.111 0.202 -0.117 -0.494 0.431 -0.346 RESID 46 (E): 0.241 0.144 0.327 -0.061 0.299 0.734 RESID 47 (E): 1.847 -0.095 0.660 0.920 0.107 -0.121 RESID 48 (F): -0.572 0.093 -0.557 0.202 0.329 0.520 RESID 49 (R): -1.010 -0.239 -0.699 -0.495 0.243 -0.265 RESID 50 (G): -0.585 ----- -0.727 -0.167 ----- -0.452 RESID 51 (I): 0.010 -0.141 0.706 0.174 -0.295 0.211 RESID 52 (I): -0.930 -0.044 ----- 0.640 1.459 -0.820 RESID 53 (R): -0.033 0.083 0.493 1.439 -0.702 -0.241 RESID 54 (D): 1.663 -0.173 0.756 1.338 -0.209 -0.224 RESID 55 (G): -2.005 ----- -0.315 0.460 ----- 0.172 RESID 56 (L): 0.361 -0.044 ----- 1.133 1.045 0.328 RESID 57 (P): ----- 0.083 0.641 -0.384 0.614 ----- RESID 58 (M): -0.929 0.107 0.820 0.735 1.635 -0.213 RESID 59 (T): -1.618 0.031 -0.576 0.643 1.427 0.693 RESID 60 (E): -4.474 0.307 1.031 -0.123 0.638 -0.096 RESID 61 (A): -1.254 0.165 0.236 -0.174 0.309 -0.035 RESID 62 (E): -0.091 0.473 1.038 0.706 1.939 -0.004 RESID 63 (I): 2.460 0.342 -0.964 1.226 1.087 0.822 RESID 64 (T): 1.406 0.067 -0.239 -0.221 0.417 -0.083 RESID 65 (E): 0.774 -0.151 -2.963 0.597 0.137 -0.527 RESID 66 (F): 2.852 -0.235 -0.168 2.369 -0.722 0.335 RESID 67 (F): -1.228 -0.510 0.027 2.155 -0.253 -0.390 RESID 68 (E): 1.348 -0.621 0.763 1.552 -0.379 -0.020 RESID 69 (A): -1.059 -0.289 0.698 0.210 0.031 -0.390 RESID 70 (A): -1.515 -0.352 0.029 0.406 -0.793 0.242 RESID 71 (D): -0.544 0.078 ----- 1.665 -1.898 0.391 RESID 72 (P): ----- 0.077 0.595 0.375 -0.565 ----- RESID 73 (N): -1.907 0.286 -0.027 -0.782 -0.370 0.352 RESID 74 (N): 5.521 -0.237 ----- 0.579 1.039 -0.206 RESID 75 (T): 2.605 -0.259 ----- 2.295 1.926 0.914 RESID 76 (G): 3.024 ----- -0.069 -0.425 ----- 1.641 RESID 77 (F): 2.019 0.247 ----- -0.038 1.213 0.423 RESID 78 (I): -6.365 0.070 -0.029 -0.704 0.575 0.964 RESID 79 (D): -0.704 -0.665 -0.248 0.081 0.938 -0.237 RESID 80 (Y): -2.142 -0.055 0.456 -1.286 0.191 -0.134 RESID 81 (K): -0.093 -0.031 0.586 -0.066 -0.046 -0.021 RESID 82 (A): 0.869 -0.007 0.541 -0.239 0.144 -0.311 RESID 83 (F): 1.058 -0.197 -0.307 0.540 -0.642 -0.178 RESID 84 (A): 0.100 -0.537 -0.215 1.236 -0.087 0.113 RESID 85 (A): -3.296 -0.117 0.606 -0.178 0.086 -0.986 RESID 86 (M): -0.420 0.038 -0.609 -1.595 0.366 -0.034 RESID 87 (L): 2.490 -0.347 0.342 0.694 -0.008 -0.069 RESID 88 (Y): 1.858 -0.120 0.799 1.746 0.078 0.329 RESID 89 (S): -2.868 -0.096 0.020 0.091 1.747 -0.053 RESID 90 (V): 2.616 0.472 1.345 -0.697 2.389 0.155 RESID 91 (D): 4.111 0.139 -0.218 -0.634 -0.445 0.482 RESID 92 (E): 1.400 0.112 -0.605 -0.091 3.135 -0.363 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 79 Average Difference: -0.519 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 89 Average Difference: -0.001 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.727 ppm Count: 75 Average Difference: -0.071 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 82 Average Difference: -0.166 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 75 Average Difference: -0.363 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 79 Average Difference: -0.111 +/- 0.452 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.180 1.860 RESID 11 (S): N 116.840 116.840 117.475 -0.635 RESID 11 (S): HA 4.430 4.430 4.580 -0.150 RESID 11 (S): C 174.630 174.630 173.265 1.365 RESID 11 (S): CA 58.350 58.350 57.737 0.613 RESID 11 (S): CB 64.120 64.120 64.675 -0.555 RESID 11 (S): H 8.360 8.360 8.566 -0.206 RESID 12 (S): N 118.030 118.030 116.433 1.597 RESID 12 (S): HA 4.440 4.440 4.674 -0.234 RESID 12 (S): C 174.880 174.880 175.177 -0.297 RESID 12 (S): CA 58.680 58.680 58.321 0.360 RESID 12 (S): CB 63.890 63.890 64.409 -0.519 RESID 12 (S): H 8.490 8.490 8.443 0.047 RESID 13 (G): N 110.450 110.450 112.741 -2.291 RESID 13 (G): C 173.790 173.790 173.883 -0.093 RESID 13 (G): CA 45.460 45.460 44.763 0.697 RESID 13 (G): H 8.390 8.390 8.594 -0.204 RESID 14 (L): N 121.310 121.310 123.041 -1.731 RESID 14 (L): HA 4.340 4.340 4.494 -0.154 RESID 14 (L): C 176.930 176.930 176.498 0.432 RESID 14 (L): CA 55.200 55.200 55.319 -0.119 RESID 14 (L): CB 42.600 42.600 42.811 -0.211 RESID 14 (L): H 8.020 8.020 7.830 0.190 RESID 15 (V): N 121.550 121.550 127.127 -5.577 RESID 15 (V): HA 4.370 4.370 4.431 -0.061 RESID 15 (V): CA 59.720 59.720 59.261 0.459 RESID 15 (V): CB 32.770 32.770 33.290 -0.520 RESID 15 (V): H 8.030 8.030 8.313 -0.283 RESID 16 (P): HA 4.370 4.370 4.511 -0.141 RESID 16 (P): C 176.720 176.720 176.353 0.367 RESID 16 (P): CA 62.650 62.650 63.283 -0.633 RESID 16 (P): CB 32.240 32.240 31.731 0.509 RESID 17 (R): N 121.890 121.890 124.625 -2.735 RESID 17 (R): HA 4.280 4.280 4.555 -0.275 RESID 17 (R): C 176.940 176.940 176.699 0.241 RESID 17 (R): CA 56.360 56.360 55.540 0.820 RESID 17 (R): CB 31.050 31.050 30.846 0.204 RESID 17 (R): H 8.450 8.450 8.407 0.043 RESID 18 (G): N 110.160 110.160 111.481 -1.321 RESID 18 (G): C 174.110 174.110 174.205 -0.095 RESID 18 (G): CA 45.390 45.390 44.429 0.961 RESID 18 (G): H 8.480 8.480 8.646 -0.166 RESID 19 (S): N 115.500 115.500 114.875 0.625 RESID 19 (S): HA 4.400 4.400 3.939 0.461 RESID 19 (S): C 174.380 174.380 173.809 0.571 RESID 19 (S): CA 58.610 58.610 58.311 0.299 RESID 19 (S): CB 63.830 63.830 62.945 0.885 RESID 19 (S): H 8.210 8.210 8.210 -0.000 RESID 20 (H): N 120.770 120.770 121.004 -0.234 RESID 20 (H): HA 4.610 4.610 4.629 -0.019 RESID 20 (H): C 174.870 174.870 175.564 -0.694 RESID 20 (H): CA 56.130 56.130 55.599 0.531 RESID 20 (H): CB 29.710 29.710 30.235 -0.526 RESID 20 (H): H 8.590 8.590 7.840 0.750 RESID 21 (M): N 121.440 121.440 118.715 2.725 RESID 21 (M): HA 4.470 4.470 4.319 0.151 RESID 21 (M): C 176.030 176.030 176.696 -0.666 RESID 21 (M): CA 55.490 55.490 56.037 -0.547 RESID 21 (M): CB 33.170 33.170 30.835 2.335 RESID 21 (M): H 8.310 8.310 8.373 -0.063 RESID 22 (S): N 116.860 116.860 113.803 3.057 RESID 22 (S): HA 4.430 4.430 4.540 -0.110 RESID 22 (S): C 174.630 174.630 175.337 -0.707 RESID 22 (S): CA 58.410 58.410 59.208 -0.798 RESID 22 (S): CB 64.030 64.030 64.089 -0.059 RESID 22 (S): H 8.340 8.340 8.116 0.224 RESID 23 (D): N 122.660 122.660 123.653 -0.993 RESID 23 (D): HA 4.550 4.550 4.487 0.063 RESID 23 (D): C 176.860 176.860 177.443 -0.583 RESID 23 (D): CA 55.330 55.330 56.955 -1.625 RESID 23 (D): CB 41.000 41.000 40.374 0.626 RESID 23 (D): H 8.540 8.540 8.520 0.020 RESID 24 (E): N 120.400 120.400 118.730 1.670 RESID 24 (E): HA 4.140 4.140 4.101 0.039 RESID 24 (E): C 177.540 177.540 177.336 0.204 RESID 24 (E): CA 58.360 58.360 58.318 0.042 RESID 24 (E): CB 29.750 29.750 29.586 0.164 RESID 24 (E): H 8.610 8.610 8.064 0.546 RESID 25 (K): N 120.390 120.390 118.471 1.919 RESID 25 (K): HA 4.190 4.190 4.270 -0.080 RESID 25 (K): C 177.490 177.490 178.278 -0.788 RESID 25 (K): CA 58.110 58.110 58.630 -0.520 RESID 25 (K): CB 32.490 32.490 32.840 -0.350 RESID 25 (K): H 8.210 8.210 7.573 0.637 RESID 26 (T): N 114.880 114.880 115.528 -0.648 RESID 26 (T): HA 4.040 4.040 4.016 0.024 RESID 26 (T): C 175.430 175.430 177.052 -1.622 RESID 26 (T): CA 64.620 64.620 65.873 -1.253 RESID 26 (T): CB 69.110 69.110 68.316 0.794 RESID 26 (T): H 8.080 8.080 7.432 0.648 RESID 27 (Q): N 120.940 120.940 121.056 -0.116 RESID 27 (Q): HA 4.190 4.190 4.104 0.086 RESID 27 (Q): C 177.280 177.280 177.708 -0.428 RESID 27 (Q): CA 57.550 57.550 58.329 -0.779 RESID 27 (Q): CB 29.090 29.090 28.256 0.834 RESID 27 (Q): H 8.240 8.240 7.970 0.270 RESID 28 (L): N 121.860 121.860 119.959 1.901 RESID 28 (L): HA 4.170 4.170 4.403 -0.233 RESID 28 (L): C 177.750 177.750 177.395 0.355 RESID 28 (L): CA 57.080 57.080 55.787 1.293 RESID 28 (L): CB 42.270 42.270 42.321 -0.051 RESID 28 (L): H 7.950 7.950 8.275 -0.325 RESID 29 (I): N 119.260 119.260 118.795 0.465 RESID 29 (I): HA 3.900 3.900 3.989 -0.089 RESID 29 (I): C 177.140 177.140 177.607 -0.467 RESID 29 (I): CA 63.300 63.300 63.093 0.207 RESID 29 (I): CB 38.280 38.280 36.863 1.417 RESID 29 (I): H 7.950 7.950 7.921 0.029 RESID 30 (E): N 120.500 120.500 119.721 0.779 RESID 30 (E): HA 4.050 4.050 4.308 -0.258 RESID 30 (E): C 177.560 177.560 176.809 0.751 RESID 30 (E): CA 58.090 58.090 58.309 -0.219 RESID 30 (E): CB 29.590 29.590 28.880 0.710 RESID 30 (E): H 8.220 8.220 8.097 0.123 RESID 31 (A): N 121.550 121.550 121.755 -0.205 RESID 31 (A): HA 4.150 4.150 4.372 -0.222 RESID 31 (A): C 178.550 178.550 178.420 0.130 RESID 31 (A): CA 53.800 53.800 53.760 0.040 RESID 31 (A): CB 18.630 18.630 19.224 -0.594 RESID 31 (A): H 7.890 7.890 8.018 -0.128 RESID 32 (F): N 117.240 117.240 119.776 -2.536 RESID 32 (F): HA 4.300 4.300 4.279 0.021 RESID 32 (F): C 176.210 176.210 176.748 -0.538 RESID 32 (F): CA 59.340 59.340 60.503 -1.163 RESID 32 (F): CB 39.750 39.750 39.398 0.352 RESID 32 (F): H 7.930 7.930 7.814 0.116 RESID 33 (Y): N 119.050 119.050 116.189 2.861 RESID 33 (Y): HA 4.330 4.330 4.666 -0.336 RESID 33 (Y): C 175.680 175.680 175.335 0.345 RESID 33 (Y): CA 58.920 58.920 58.557 0.363 RESID 33 (Y): CB 38.540 38.540 37.578 0.963 RESID 33 (Y): H 7.950 7.950 8.600 -0.650 RESID 34 (N): N 118.390 118.390 118.702 -0.312 RESID 34 (N): HA 4.630 4.630 4.885 -0.255 RESID 34 (N): C 174.810 174.810 173.723 1.087 RESID 34 (N): CA 53.150 53.150 53.780 -0.630 RESID 34 (N): CB 38.980 38.980 39.739 -0.759 RESID 34 (N): H 7.960 7.960 8.010 -0.050 RESID 35 (F): N 120.670 120.670 119.000 1.670 RESID 35 (F): HA 4.450 4.450 4.638 -0.188 RESID 35 (F): C 175.310 175.310 173.182 2.128 RESID 35 (F): CA 58.320 58.320 58.231 0.089 RESID 35 (F): CB 39.420 39.420 40.024 -0.604 RESID 35 (F): H 7.830 7.830 7.995 -0.165 RESID 36 (D): N 122.400 122.400 119.584 2.816 RESID 36 (D): HA 4.590 4.590 4.649 -0.059 RESID 36 (D): C 176.150 176.150 176.061 0.089 RESID 36 (D): CA 54.070 54.070 54.191 -0.121 RESID 36 (D): CB 41.320 41.320 41.131 0.189 RESID 36 (D): H 8.180 8.180 8.098 0.082 RESID 37 (G): N 108.560 108.560 108.006 0.554 RESID 37 (G): C 173.660 173.660 174.715 -1.055 RESID 37 (G): CA 45.610 45.610 45.784 -0.174 RESID 37 (G): H 7.680 7.680 8.645 -0.965 RESID 38 (D): N 120.010 120.010 120.059 -0.049 RESID 38 (D): HA 4.600 4.600 4.766 -0.166 RESID 38 (D): CA 54.260 54.260 53.526 0.733 RESID 38 (D): CB 41.450 41.450 41.273 0.177 RESID 38 (D): H 8.220 8.220 8.230 -0.010 RESID 39 (Y): N 121.030 121.030 117.421 3.609 RESID 39 (Y): HA 4.390 4.390 3.993 0.397 RESID 39 (Y): C 175.290 175.290 174.649 0.641 RESID 39 (Y): CA 58.200 58.200 58.256 -0.056 RESID 39 (Y): CB 39.170 39.170 38.046 1.124 RESID 39 (Y): H 8.090 8.090 7.985 0.105 RESID 40 (D): N 122.020 122.020 122.306 -0.286 RESID 40 (D): HA 4.600 4.600 4.578 0.022 RESID 40 (D): C 175.970 175.970 175.014 0.956 RESID 40 (D): CA 54.220 54.220 53.650 0.570 RESID 40 (D): CB 41.520 41.520 41.628 -0.108 RESID 40 (D): H 8.200 8.200 8.290 -0.090 RESID 41 (G): N 108.330 108.330 107.017 1.313 RESID 41 (G): C 173.000 173.000 171.909 1.091 RESID 41 (G): CA 45.420 45.420 44.057 1.363 RESID 41 (G): H 7.830 7.830 8.154 -0.324 RESID 42 (F): N 118.600 118.600 118.108 0.492 RESID 42 (F): HA 5.260 5.260 4.866 0.394 RESID 42 (F): C 175.660 175.660 173.821 1.839 RESID 42 (F): CA 57.160 57.160 56.488 0.672 RESID 42 (F): CB 41.170 41.170 41.590 -0.420 RESID 42 (F): H 8.150 8.150 7.244 0.906 RESID 43 (V): N 119.180 119.180 123.435 -4.255 RESID 43 (V): HA 4.670 4.670 4.715 -0.045 RESID 43 (V): C 175.110 175.110 173.925 1.185 RESID 43 (V): CA 60.620 60.620 59.786 0.834 RESID 43 (V): CB 32.880 32.880 35.755 -2.875 RESID 43 (V): H 9.070 9.070 9.109 -0.039 RESID 44 (S): N 121.380 121.380 119.533 1.847 RESID 44 (S): HA 4.570 4.570 4.835 -0.265 RESID 44 (S): C 175.660 175.660 175.457 0.203 RESID 44 (S): CA 57.720 57.720 56.717 1.003 RESID 44 (S): CB 63.690 63.690 65.691 -2.001 RESID 44 (S): H 9.140 9.140 8.379 0.761 RESID 45 (V): N 122.720 122.720 123.838 -1.118 RESID 45 (V): HA 3.500 3.500 3.211 0.289 RESID 45 (V): C 177.240 177.240 177.257 -0.017 RESID 45 (V): CA 66.270 66.270 66.657 -0.388 RESID 45 (V): CB 31.450 31.450 30.867 0.583 RESID 45 (V): H 8.140 8.140 8.583 -0.443 RESID 46 (E): N 118.990 118.990 117.534 1.456 RESID 46 (E): HA 3.980 3.980 3.795 0.185 RESID 46 (E): C 179.460 179.460 178.989 0.471 RESID 46 (E): CA 59.560 59.560 59.311 0.249 RESID 46 (E): CB 29.160 29.160 28.873 0.287 RESID 46 (E): H 8.230 8.230 7.450 0.780 RESID 47 (E): N 120.120 120.120 117.599 2.521 RESID 47 (E): HA 4.080 4.080 4.331 -0.251 RESID 47 (E): C 179.170 179.170 178.679 0.491 RESID 47 (E): CA 58.890 58.890 57.327 1.563 RESID 47 (E): CB 29.820 29.820 29.810 0.010 RESID 47 (E): H 7.880 7.880 7.370 0.510 RESID 48 (F): N 120.830 120.830 122.235 -1.405 RESID 48 (F): HA 4.190 4.190 4.190 -0.000 RESID 48 (F): C 176.920 176.920 177.478 -0.558 RESID 48 (F): CA 60.870 60.870 60.203 0.667 RESID 48 (F): CB 39.260 39.260 39.078 0.182 RESID 48 (F): H 8.600 8.600 8.645 -0.045 RESID 49 (R): N 118.470 118.470 118.890 -0.420 RESID 49 (R): HA 3.860 3.860 4.120 -0.260 RESID 49 (R): C 178.090 178.090 178.576 -0.486 RESID 49 (R): CA 60.070 60.070 60.324 -0.254 RESID 49 (R): CB 30.140 30.140 29.922 0.218 RESID 49 (R): H 8.650 8.650 8.823 -0.173 RESID 50 (G): N 105.080 105.080 105.974 -0.894 RESID 50 (G): C 175.090 175.090 176.339 -1.249 RESID 50 (G): CA 46.680 46.680 46.910 -0.230 RESID 50 (G): H 7.620 7.620 8.652 -1.032 RESID 51 (I): N 121.440 121.440 120.319 1.121 RESID 51 (I): HA 3.830 3.830 3.949 -0.119 RESID 51 (I): C 178.300 178.300 176.686 1.614 RESID 51 (I): CA 63.840 63.840 63.639 0.201 RESID 51 (I): CB 38.310 38.310 38.188 0.122 RESID 51 (I): H 7.470 7.470 7.235 0.235 RESID 52 (I): N 118.930 118.930 120.185 -1.255 RESID 52 (I): HA 3.740 3.740 4.025 -0.285 RESID 52 (I): CA 63.760 63.760 62.930 0.830 RESID 52 (I): CB 38.030 38.030 37.092 0.938 RESID 52 (I): H 7.790 7.790 7.764 0.026 RESID 53 (R): N 120.140 120.140 119.464 0.676 RESID 53 (R): HA 4.090 4.090 4.119 -0.029 RESID 53 (R): C 177.380 177.380 177.402 -0.022 RESID 53 (R): CA 60.110 60.110 59.234 0.876 RESID 53 (R): CB 29.580 29.580 30.171 -0.591 RESID 53 (R): H 7.930 7.930 8.644 -0.714 RESID 54 (D): N 117.500 117.500 116.585 0.915 RESID 54 (D): HA 4.600 4.600 4.855 -0.255 RESID 54 (D): C 176.930 176.930 176.045 0.885 RESID 54 (D): CA 55.540 55.540 53.433 2.107 RESID 54 (D): CB 41.100 41.100 41.574 -0.474 RESID 54 (D): H 7.870 7.870 7.730 0.140 RESID 55 (G): N 106.370 106.370 108.295 -1.925 RESID 55 (G): C 173.460 173.460 173.724 -0.264 RESID 55 (G): CA 46.000 46.000 45.326 0.674 RESID 55 (G): H 7.880 7.880 7.700 0.180 RESID 56 (L): N 122.630 122.630 123.413 -0.783 RESID 56 (L): HA 4.770 4.770 4.775 -0.005 RESID 56 (L): CA 52.490 52.490 52.510 -0.020 RESID 56 (L): CB 43.120 43.120 41.962 1.158 RESID 56 (L): H 8.220 8.220 7.727 0.493 RESID 57 (P): HA 4.580 4.580 4.492 0.088 RESID 57 (P): C 176.150 176.150 175.781 0.369 RESID 57 (P): CA 62.420 62.420 63.052 -0.632 RESID 57 (P): CB 30.740 30.740 31.900 -1.160 RESID 58 (M): N 121.810 121.810 124.219 -2.409 RESID 58 (M): HA 4.630 4.630 4.805 -0.175 RESID 58 (M): C 176.150 176.150 175.005 1.145 RESID 58 (M): CA 55.560 55.560 54.455 1.105 RESID 58 (M): CB 36.820 36.820 37.221 -0.401 RESID 58 (M): H 7.690 7.690 8.269 -0.579 RESID 59 (T): N 114.180 114.180 116.284 -2.104 RESID 59 (T): HA 4.450 4.450 4.419 0.031 RESID 59 (T): C 175.170 175.170 175.969 -0.799 RESID 59 (T): CA 60.780 60.780 61.223 -0.443 RESID 59 (T): CB 71.060 71.060 69.875 1.185 RESID 59 (T): H 8.940 8.940 9.026 -0.086 RESID 60 (E): N 120.620 120.620 125.156 -4.536 RESID 60 (E): HA 4.010 4.010 3.739 0.271 RESID 60 (E): C 179.010 179.010 178.105 0.905 RESID 60 (E): CA 59.820 59.820 59.506 0.314 RESID 60 (E): CB 29.050 29.050 28.544 0.506 RESID 60 (E): H 8.850 8.850 8.915 -0.065 RESID 61 (A): N 121.080 121.080 122.417 -1.337 RESID 61 (A): HA 4.140 4.140 3.967 0.173 RESID 61 (A): C 180.350 180.350 179.899 0.451 RESID 61 (A): CA 55.090 55.090 55.126 -0.036 RESID 61 (A): CB 18.210 18.210 17.721 0.489 RESID 61 (A): H 8.370 8.370 8.398 -0.028 RESID 62 (E): N 118.890 118.890 118.943 -0.053 RESID 62 (E): HA 4.000 4.000 3.448 0.552 RESID 62 (E): C 179.690 179.690 178.592 1.098 RESID 62 (E): CA 58.990 58.990 58.579 0.411 RESID 62 (E): CB 30.310 30.310 28.885 1.425 RESID 62 (E): H 7.680 7.680 7.727 -0.047 RESID 63 (I): N 122.340 122.340 119.912 2.428 RESID 63 (I): HA 3.570 3.570 3.224 0.346 RESID 63 (I): C 177.260 177.260 178.269 -1.009 RESID 63 (I): CA 65.890 65.890 64.827 1.063 RESID 63 (I): CB 37.980 37.980 37.164 0.816 RESID 63 (I): H 8.420 8.420 7.530 0.890 RESID 64 (T): N 116.970 116.970 116.568 0.402 RESID 64 (T): HA 3.940 3.940 4.031 -0.091 RESID 64 (T): C 176.520 176.520 176.863 -0.343 RESID 64 (T): CA 67.060 67.060 67.280 -0.220 RESID 64 (T): CB 68.750 68.750 68.224 0.526 RESID 64 (T): H 8.310 8.310 8.539 -0.229 RESID 65 (E): N 120.760 120.760 119.697 1.063 RESID 65 (E): HA 4.030 4.030 4.217 -0.187 RESID 65 (E): C 175.830 175.830 179.131 -3.301 RESID 65 (E): CA 59.500 59.500 58.906 0.594 RESID 65 (E): CB 29.770 29.770 29.222 0.548 RESID 65 (E): H 7.970 7.970 8.811 -0.841 RESID 66 (F): N 120.940 120.940 118.924 2.016 RESID 66 (F): HA 4.240 4.240 4.392 -0.152 RESID 66 (F): C 177.330 177.330 176.835 0.495 RESID 66 (F): CA 61.200 61.200 58.446 2.754 RESID 66 (F): CB 38.530 38.530 38.720 -0.190 RESID 66 (F): H 8.100 8.100 7.874 0.226 RESID 67 (F): N 118.110 118.110 118.077 0.033 RESID 67 (F): HA 3.950 3.950 4.472 -0.522 RESID 67 (F): C 178.090 178.090 177.686 0.404 RESID 67 (F): CA 61.200 61.200 59.188 2.012 RESID 67 (F): CB 38.250 38.250 39.036 -0.786 RESID 67 (F): H 8.380 8.380 8.409 -0.029 RESID 68 (E): N 119.650 119.650 118.340 1.310 RESID 68 (E): HA 4.010 4.010 4.585 -0.575 RESID 68 (E): C 177.910 177.910 177.142 0.768 RESID 68 (E): CA 59.240 59.240 57.707 1.533 RESID 68 (E): CB 29.370 29.370 30.041 -0.671 RESID 68 (E): H 8.230 8.230 8.593 -0.363 RESID 69 (A): N 119.090 119.090 120.798 -1.708 RESID 69 (A): HA 4.180 4.180 4.402 -0.222 RESID 69 (A): C 179.030 179.030 178.316 0.714 RESID 69 (A): CA 53.600 53.600 53.901 -0.301 RESID 69 (A): CB 18.780 18.780 18.724 0.056 RESID 69 (A): H 7.340 7.340 7.723 -0.383 RESID 70 (A): N 118.670 118.670 119.512 -0.842 RESID 70 (A): HA 4.020 4.020 4.334 -0.314 RESID 70 (A): C 176.820 176.820 176.531 0.289 RESID 70 (A): CA 53.090 53.090 52.468 0.622 RESID 70 (A): CB 19.610 19.610 20.199 -0.589 RESID 70 (A): H 8.050 8.050 7.833 0.217 RESID 71 (D): N 116.780 116.780 117.840 -1.060 RESID 71 (D): HA 5.220 5.220 5.070 0.150 RESID 71 (D): CA 52.150 52.150 50.384 1.766 RESID 71 (D): CB 40.910 40.910 42.777 -1.867 RESID 71 (D): H 8.010 8.010 7.537 0.473 RESID 72 (P): HA 4.470 4.470 4.403 0.067 RESID 72 (P): C 177.970 177.970 177.548 0.422 RESID 72 (P): CA 64.910 64.910 64.321 0.589 RESID 72 (P): CB 31.880 31.880 32.541 -0.662 RESID 73 (N): N 114.930 114.930 116.623 -1.693 RESID 73 (N): HA 4.880 4.880 4.573 0.307 RESID 73 (N): C 174.880 174.880 174.761 0.119 RESID 73 (N): CA 52.840 52.840 53.744 -0.904 RESID 73 (N): CB 38.380 38.380 38.848 -0.468 RESID 73 (N): H 9.030 9.030 8.443 0.587 RESID 74 (N): N 118.340 118.340 111.919 6.421 RESID 74 (N): HA 4.360 4.360 4.602 -0.242 RESID 74 (N): CA 54.590 54.590 54.007 0.583 RESID 74 (N): CB 37.160 37.160 36.197 0.963 RESID 74 (N): H 8.320 8.320 8.606 -0.286 RESID 75 (T): N 113.450 113.450 110.027 3.423 RESID 75 (T): HA 4.210 4.210 4.329 -0.119 RESID 75 (T): CA 63.410 63.410 64.073 -0.664 RESID 75 (T): CB 70.540 70.540 69.876 0.664 RESID 75 (T): H 9.870 9.870 8.511 1.359 RESID 76 (G): N 111.810 111.810 109.653 2.157 RESID 76 (G): C 173.670 173.670 172.528 1.142 RESID 76 (G): CA 45.120 45.120 44.517 0.603 RESID 76 (G): H 10.250 10.250 8.049 2.201 RESID 77 (F): N 120.560 120.560 118.441 2.119 RESID 77 (F): HA 5.150 5.150 4.835 0.315 RESID 77 (F): CA 57.180 57.180 56.869 0.311 RESID 77 (F): CB 43.500 43.500 41.651 1.849 RESID 77 (F): H 8.110 8.110 7.474 0.636 RESID 78 (I): N 116.410 116.410 121.631 -5.221 RESID 78 (I): HA 4.390 4.390 4.351 0.039 RESID 78 (I): C 174.770 174.770 175.365 -0.595 RESID 78 (I): CA 59.190 59.190 59.614 -0.424 RESID 78 (I): CB 41.180 41.180 40.345 0.835 RESID 78 (I): H 8.930 8.930 8.056 0.874 RESID 79 (D): N 125.220 125.220 126.005 -0.785 RESID 79 (D): HA 4.500 4.500 4.940 -0.440 RESID 79 (D): C 176.490 176.490 177.182 -0.692 RESID 79 (D): CA 53.310 53.310 54.177 -0.867 RESID 79 (D): CB 41.370 41.370 40.564 0.806 RESID 79 (D): H 8.610 8.610 8.645 -0.035 RESID 80 (Y): N 125.760 125.760 126.956 -1.196 RESID 80 (Y): HA 3.990 3.990 4.039 -0.049 RESID 80 (Y): C 177.140 177.140 176.609 0.531 RESID 80 (Y): CA 61.580 61.580 62.507 -0.927 RESID 80 (Y): CB 38.890 38.890 38.574 0.316 RESID 80 (Y): H 8.460 8.460 8.587 -0.127 RESID 81 (K): N 118.320 118.320 118.528 -0.208 RESID 81 (K): HA 3.900 3.900 3.904 -0.004 RESID 81 (K): C 179.090 179.090 178.516 0.574 RESID 81 (K): CA 59.580 59.580 59.629 -0.049 RESID 81 (K): CB 31.760 31.760 31.765 -0.004 RESID 81 (K): H 8.410 8.410 8.406 0.004 RESID 82 (A): N 122.050 122.050 121.657 0.393 RESID 82 (A): HA 4.130 4.130 4.204 -0.074 RESID 82 (A): C 179.740 179.740 179.323 0.417 RESID 82 (A): CA 54.520 54.520 54.730 -0.210 RESID 82 (A): CB 18.540 18.540 18.393 0.147 RESID 82 (A): H 7.770 7.770 8.137 -0.367 RESID 83 (F): N 117.810 117.810 116.680 1.130 RESID 83 (F): HA 4.290 4.290 4.328 -0.038 RESID 83 (F): C 176.460 176.460 176.672 -0.212 RESID 83 (F): CA 60.030 60.030 59.245 0.785 RESID 83 (F): CB 39.520 39.520 39.995 -0.475 RESID 83 (F): H 7.780 7.780 7.534 0.246 RESID 84 (A): N 121.530 121.530 122.081 -0.551 RESID 84 (A): HA 3.660 3.660 4.154 -0.494 RESID 84 (A): C 179.010 179.010 178.795 0.215 RESID 84 (A): CA 55.030 55.030 53.880 1.150 RESID 84 (A): CB 18.130 18.130 18.328 -0.198 RESID 84 (A): H 8.290 8.290 8.238 0.052 RESID 85 (A): N 117.720 117.720 120.521 -2.801 RESID 85 (A): HA 4.080 4.080 4.195 -0.115 RESID 85 (A): C 179.570 179.570 178.096 1.474 RESID 85 (A): CA 54.370 54.370 54.537 -0.167 RESID 85 (A): CB 18.290 18.290 18.639 -0.349 RESID 85 (A): H 7.700 7.700 8.549 -0.849 RESID 86 (M): N 116.570 116.570 115.803 0.767 RESID 86 (M): HA 4.160 4.160 4.233 -0.073 RESID 86 (M): C 177.360 177.360 177.760 -0.400 RESID 86 (M): CA 57.380 57.380 57.480 -0.100 RESID 86 (M): CB 32.720 32.720 32.652 0.068 RESID 86 (M): H 7.560 7.560 7.575 -0.015 RESID 87 (L): N 119.090 119.090 117.233 1.857 RESID 87 (L): HA 3.970 3.970 4.166 -0.196 RESID 87 (L): C 177.420 177.420 177.197 0.223 RESID 87 (L): CA 56.290 56.290 56.051 0.239 RESID 87 (L): CB 42.280 42.280 42.233 0.047 RESID 87 (L): H 7.570 7.570 7.521 0.049 RESID 88 (Y): N 117.060 117.060 115.045 2.015 RESID 88 (Y): HA 4.590 4.590 4.740 -0.150 RESID 88 (Y): C 175.870 175.870 175.054 0.816 RESID 88 (Y): CA 57.840 57.840 55.602 2.238 RESID 88 (Y): CB 38.640 38.640 38.228 0.411 RESID 88 (Y): H 7.740 7.740 7.513 0.227 RESID 89 (S): N 115.980 115.980 119.887 -3.907 RESID 89 (S): HA 4.440 4.440 4.451 -0.011 RESID 89 (S): C 174.460 174.460 174.629 -0.169 RESID 89 (S): CA 58.350 58.350 59.349 -0.999 RESID 89 (S): CB 63.990 63.990 61.597 2.393 RESID 89 (S): H 7.880 7.880 7.884 -0.004 RESID 90 (V): N 120.910 120.910 120.755 0.155 RESID 90 (V): HA 4.140 4.140 3.681 0.459 RESID 90 (V): C 175.720 175.720 175.185 0.535 RESID 90 (V): CA 62.270 62.270 63.739 -1.470 RESID 90 (V): CB 32.840 32.840 30.320 2.520 RESID 90 (V): H 8.020 8.020 8.757 -0.737 RESID 91 (D): N 123.620 123.620 113.815 9.805 RESID 91 (D): HA 4.630 4.630 4.180 0.450 RESID 91 (D): C 176.000 176.000 175.470 0.530 RESID 91 (D): CA 54.510 54.510 55.367 -0.858 RESID 91 (D): CB 41.440 41.440 39.723 1.717 RESID 91 (D): H 8.310 8.310 8.481 -0.171 RESID 92 (E): N 122.170 122.170 116.137 6.033 RESID 92 (E): HA 4.360 4.360 3.943 0.417 RESID 92 (E): C 175.660 175.660 176.012 -0.352 RESID 92 (E): CA 56.490 56.490 57.690 -1.200 RESID 92 (E): CB 32.850 32.850 30.036 2.814 RESID 92 (E): H 8.320 8.320 7.800 0.520 N HA C CA CB H RESID 11 (S): -0.635 -0.150 1.365 0.613 -0.555 -0.206 RESID 12 (S): 1.597 -0.234 -0.297 0.360 -0.519 0.047 RESID 13 (G): -2.291 ----- -0.093 0.697 ----- -0.204 RESID 14 (L): -1.731 -0.154 0.432 -0.119 -0.211 0.190 RESID 15 (V): -5.577 -0.061 ----- 0.459 -0.520 -0.283 RESID 16 (P): ----- -0.141 0.367 -0.633 0.509 ----- RESID 17 (R): -2.735 -0.275 0.241 0.820 0.204 0.043 RESID 18 (G): -1.321 ----- -0.095 0.961 ----- -0.166 RESID 19 (S): 0.625 0.461 0.571 0.299 0.885 -0.000 RESID 20 (H): -0.234 -0.019 -0.694 0.531 -0.526 0.750 RESID 21 (M): 2.725 0.151 -0.666 -0.547 2.335 -0.063 RESID 22 (S): 3.057 -0.110 -0.707 -0.798 -0.059 0.224 RESID 23 (D): -0.993 0.063 -0.583 -1.625 0.626 0.020 RESID 24 (E): 1.670 0.039 0.204 0.042 0.164 0.546 RESID 25 (K): 1.919 -0.080 -0.788 -0.520 -0.350 0.637 RESID 26 (T): -0.648 0.024 -1.622 -1.253 0.794 0.648 RESID 27 (Q): -0.116 0.086 -0.428 -0.779 0.834 0.270 RESID 28 (L): 1.901 -0.233 0.355 1.293 -0.051 -0.325 RESID 29 (I): 0.465 -0.089 -0.467 0.207 1.417 0.029 RESID 30 (E): 0.779 -0.258 0.751 -0.219 0.710 0.123 RESID 31 (A): -0.205 -0.222 0.130 0.040 -0.594 -0.128 RESID 32 (F): -2.536 0.021 -0.538 -1.163 0.352 0.116 RESID 33 (Y): 2.861 -0.336 0.345 0.363 0.963 -0.650 RESID 34 (N): -0.312 -0.255 1.087 -0.630 -0.759 -0.050 RESID 35 (F): 1.670 -0.188 2.128 0.089 -0.604 -0.165 RESID 36 (D): 2.816 -0.059 0.089 -0.121 0.189 0.082 RESID 37 (G): 0.554 ----- -1.055 -0.174 ----- -0.965 RESID 38 (D): -0.049 -0.166 ----- 0.733 0.177 -0.010 RESID 39 (Y): 3.609 0.397 0.641 -0.056 1.124 0.105 RESID 40 (D): -0.286 0.022 0.956 0.570 -0.108 -0.090 RESID 41 (G): 1.313 ----- 1.091 1.363 ----- -0.324 RESID 42 (F): 0.492 0.394 1.839 0.672 -0.420 0.906 RESID 43 (V): -4.255 -0.045 1.185 0.834 -2.875 -0.039 RESID 44 (S): 1.847 -0.265 0.203 1.003 -2.001 0.761 RESID 45 (V): -1.118 0.289 -0.017 -0.388 0.583 -0.443 RESID 46 (E): 1.456 0.185 0.471 0.249 0.287 0.780 RESID 47 (E): 2.521 -0.251 0.491 1.563 0.010 0.510 RESID 48 (F): -1.405 -0.000 -0.558 0.667 0.182 -0.045 RESID 49 (R): -0.420 -0.260 -0.486 -0.254 0.218 -0.173 RESID 50 (G): -0.894 ----- -1.249 -0.230 ----- -1.032 RESID 51 (I): 1.121 -0.119 1.614 0.201 0.122 0.235 RESID 52 (I): -1.255 -0.285 ----- 0.830 0.938 0.026 RESID 53 (R): 0.676 -0.029 -0.022 0.876 -0.591 -0.714 RESID 54 (D): 0.915 -0.255 0.885 2.107 -0.474 0.140 RESID 55 (G): -1.925 ----- -0.264 0.674 ----- 0.180 RESID 56 (L): -0.783 -0.005 ----- -0.020 1.158 0.493 RESID 57 (P): ----- 0.088 0.369 -0.632 -1.160 ----- RESID 58 (M): -2.409 -0.175 1.145 1.105 -0.401 -0.579 RESID 59 (T): -2.104 0.031 -0.799 -0.443 1.185 -0.086 RESID 60 (E): -4.536 0.271 0.905 0.314 0.506 -0.065 RESID 61 (A): -1.337 0.173 0.451 -0.036 0.489 -0.028 RESID 62 (E): -0.053 0.552 1.098 0.411 1.425 -0.047 RESID 63 (I): 2.428 0.346 -1.009 1.063 0.816 0.890 RESID 64 (T): 0.402 -0.091 -0.343 -0.220 0.526 -0.229 RESID 65 (E): 1.063 -0.187 -3.301 0.594 0.548 -0.841 RESID 66 (F): 2.016 -0.152 0.495 2.754 -0.190 0.226 RESID 67 (F): 0.033 -0.522 0.404 2.012 -0.786 -0.029 RESID 68 (E): 1.310 -0.575 0.768 1.533 -0.671 -0.363 RESID 69 (A): -1.708 -0.222 0.714 -0.301 0.056 -0.383 RESID 70 (A): -0.842 -0.314 0.289 0.622 -0.589 0.217 RESID 71 (D): -1.060 0.150 ----- 1.766 -1.867 0.473 RESID 72 (P): ----- 0.067 0.422 0.589 -0.662 ----- RESID 73 (N): -1.693 0.307 0.119 -0.904 -0.468 0.587 RESID 74 (N): 6.421 -0.242 ----- 0.583 0.963 -0.286 RESID 75 (T): 3.423 -0.119 ----- -0.664 0.664 1.359 RESID 76 (G): 2.157 ----- 1.142 0.603 ----- 2.201 RESID 77 (F): 2.119 0.315 ----- 0.311 1.849 0.636 RESID 78 (I): -5.221 0.039 -0.595 -0.424 0.835 0.874 RESID 79 (D): -0.785 -0.440 -0.692 -0.867 0.806 -0.035 RESID 80 (Y): -1.196 -0.049 0.531 -0.927 0.316 -0.127 RESID 81 (K): -0.208 -0.004 0.574 -0.049 -0.004 0.004 RESID 82 (A): 0.393 -0.074 0.417 -0.210 0.147 -0.367 RESID 83 (F): 1.130 -0.038 -0.212 0.785 -0.475 0.246 RESID 84 (A): -0.551 -0.494 0.215 1.150 -0.198 0.052 RESID 85 (A): -2.801 -0.115 1.474 -0.167 -0.349 -0.849 RESID 86 (M): 0.767 -0.073 -0.400 -0.100 0.068 -0.015 RESID 87 (L): 1.857 -0.196 0.223 0.239 0.047 0.049 RESID 88 (Y): 2.015 -0.150 0.816 2.238 0.411 0.227 RESID 89 (S): -3.907 -0.011 -0.169 -0.999 2.393 -0.004 RESID 90 (V): 0.155 0.459 0.535 -1.470 2.520 -0.737 RESID 91 (D): 9.805 0.450 0.530 -0.858 1.717 -0.171 RESID 92 (E): 6.033 0.417 -0.352 -1.200 2.814 0.520 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 79 Average Difference: -0.228 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 89 Average Difference: 0.026 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 75 Average Difference: -0.192 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 82 Average Difference: -0.217 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 75 Average Difference: -0.225 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 79 Average Difference: -0.065 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.526 0.514 RESID 11 (S): N 116.840 116.840 115.996 0.844 RESID 11 (S): HA 4.430 4.430 4.622 -0.192 RESID 11 (S): C 174.630 174.630 175.409 -0.779 RESID 11 (S): CA 58.350 58.350 59.018 -0.668 RESID 11 (S): CB 64.120 64.120 64.496 -0.376 RESID 11 (S): H 8.360 8.360 8.525 -0.165 RESID 12 (S): N 118.030 118.030 118.728 -0.698 RESID 12 (S): HA 4.440 4.440 4.679 -0.239 RESID 12 (S): C 174.880 174.880 173.608 1.272 RESID 12 (S): CA 58.680 58.680 58.951 -0.271 RESID 12 (S): CB 63.890 63.890 63.306 0.584 RESID 12 (S): H 8.490 8.490 8.311 0.179 RESID 13 (G): N 110.450 110.450 110.673 -0.223 RESID 13 (G): C 173.790 173.790 172.964 0.826 RESID 13 (G): CA 45.460 45.460 45.162 0.298 RESID 13 (G): H 8.390 8.390 8.145 0.245 RESID 14 (L): N 121.310 121.310 123.620 -2.310 RESID 14 (L): HA 4.340 4.340 4.259 0.081 RESID 14 (L): C 176.930 176.930 176.799 0.131 RESID 14 (L): CA 55.200 55.200 55.246 -0.046 RESID 14 (L): CB 42.600 42.600 41.914 0.686 RESID 14 (L): H 8.020 8.020 8.540 -0.520 RESID 15 (V): N 121.550 121.550 124.620 -3.070 RESID 15 (V): HA 4.370 4.370 4.145 0.225 RESID 15 (V): CA 59.720 59.720 62.347 -2.627 RESID 15 (V): CB 32.770 32.770 29.516 3.254 RESID 15 (V): H 8.030 8.030 7.897 0.133 RESID 16 (P): HA 4.370 4.370 4.387 -0.017 RESID 16 (P): C 176.720 176.720 176.113 0.607 RESID 16 (P): CA 62.650 62.650 63.023 -0.373 RESID 16 (P): CB 32.240 32.240 32.114 0.126 RESID 17 (R): N 121.890 121.890 120.088 1.802 RESID 17 (R): HA 4.280 4.280 4.413 -0.133 RESID 17 (R): C 176.940 176.940 176.011 0.929 RESID 17 (R): CA 56.360 56.360 56.100 0.260 RESID 17 (R): CB 31.050 31.050 31.145 -0.095 RESID 17 (R): H 8.450 8.450 8.451 -0.001 RESID 18 (G): N 110.160 110.160 113.227 -3.067 RESID 18 (G): C 174.110 174.110 173.435 0.675 RESID 18 (G): CA 45.390 45.390 45.172 0.218 RESID 18 (G): H 8.480 8.480 8.747 -0.267 RESID 19 (S): N 115.500 115.500 114.410 1.090 RESID 19 (S): HA 4.400 4.400 4.705 -0.305 RESID 19 (S): C 174.380 174.380 173.645 0.735 RESID 19 (S): CA 58.610 58.610 57.962 0.648 RESID 19 (S): CB 63.830 63.830 64.668 -0.838 RESID 19 (S): H 8.210 8.210 8.243 -0.033 RESID 20 (H): N 120.770 120.770 121.599 -0.829 RESID 20 (H): HA 4.610 4.610 4.682 -0.072 RESID 20 (H): C 174.870 174.870 175.931 -1.061 RESID 20 (H): CA 56.130 56.130 57.700 -1.570 RESID 20 (H): CB 29.710 29.710 30.361 -0.651 RESID 20 (H): H 8.590 8.590 8.108 0.482 RESID 21 (M): N 121.440 121.440 119.421 2.019 RESID 21 (M): HA 4.470 4.470 4.599 -0.129 RESID 21 (M): C 176.030 176.030 176.115 -0.085 RESID 21 (M): CA 55.490 55.490 55.518 -0.028 RESID 21 (M): CB 33.170 33.170 32.567 0.603 RESID 21 (M): H 8.310 8.310 8.162 0.148 RESID 22 (S): N 116.860 116.860 115.335 1.525 RESID 22 (S): HA 4.430 4.430 4.478 -0.048 RESID 22 (S): C 174.630 174.630 174.414 0.216 RESID 22 (S): CA 58.410 58.410 58.173 0.237 RESID 22 (S): CB 64.030 64.030 62.810 1.220 RESID 22 (S): H 8.340 8.340 8.214 0.126 RESID 23 (D): N 122.660 122.660 121.386 1.274 RESID 23 (D): HA 4.550 4.550 4.848 -0.298 RESID 23 (D): C 176.860 176.860 177.291 -0.431 RESID 23 (D): CA 55.330 55.330 55.715 -0.385 RESID 23 (D): CB 41.000 41.000 41.588 -0.588 RESID 23 (D): H 8.540 8.540 8.436 0.104 RESID 24 (E): N 120.400 120.400 119.916 0.484 RESID 24 (E): HA 4.140 4.140 4.140 0.000 RESID 24 (E): C 177.540 177.540 177.347 0.193 RESID 24 (E): CA 58.360 58.360 58.556 -0.195 RESID 24 (E): CB 29.750 29.750 29.059 0.691 RESID 24 (E): H 8.610 8.610 8.449 0.161 RESID 25 (K): N 120.390 120.390 117.378 3.012 RESID 25 (K): HA 4.190 4.190 4.289 -0.099 RESID 25 (K): C 177.490 177.490 178.346 -0.856 RESID 25 (K): CA 58.110 58.110 58.017 0.093 RESID 25 (K): CB 32.490 32.490 32.746 -0.256 RESID 25 (K): H 8.210 8.210 8.095 0.115 RESID 26 (T): N 114.880 114.880 116.104 -1.224 RESID 26 (T): HA 4.040 4.040 4.143 -0.103 RESID 26 (T): C 175.430 175.430 176.843 -1.413 RESID 26 (T): CA 64.620 64.620 65.749 -1.128 RESID 26 (T): CB 69.110 69.110 68.583 0.527 RESID 26 (T): H 8.080 8.080 7.519 0.561 RESID 27 (Q): N 120.940 120.940 121.852 -0.912 RESID 27 (Q): HA 4.190 4.190 4.111 0.079 RESID 27 (Q): C 177.280 177.280 177.535 -0.255 RESID 27 (Q): CA 57.550 57.550 58.619 -1.069 RESID 27 (Q): CB 29.090 29.090 28.578 0.512 RESID 27 (Q): H 8.240 8.240 7.850 0.390 RESID 28 (L): N 121.860 121.860 119.116 2.744 RESID 28 (L): HA 4.170 4.170 4.332 -0.162 RESID 28 (L): C 177.750 177.750 177.705 0.045 RESID 28 (L): CA 57.080 57.080 55.599 1.481 RESID 28 (L): CB 42.270 42.270 42.523 -0.253 RESID 28 (L): H 7.950 7.950 7.494 0.456 RESID 29 (I): N 119.260 119.260 119.145 0.115 RESID 29 (I): HA 3.900 3.900 4.112 -0.211 RESID 29 (I): C 177.140 177.140 177.728 -0.588 RESID 29 (I): CA 63.300 63.300 63.575 -0.275 RESID 29 (I): CB 38.280 38.280 37.013 1.267 RESID 29 (I): H 7.950 7.950 7.974 -0.024 RESID 30 (E): N 120.500 120.500 120.093 0.407 RESID 30 (E): HA 4.050 4.050 4.421 -0.371 RESID 30 (E): C 177.560 177.560 176.540 1.020 RESID 30 (E): CA 58.090 58.090 57.625 0.465 RESID 30 (E): CB 29.590 29.590 29.366 0.224 RESID 30 (E): H 8.220 8.220 8.075 0.145 RESID 31 (A): N 121.550 121.550 119.637 1.913 RESID 31 (A): HA 4.150 4.150 4.586 -0.436 RESID 31 (A): C 178.550 178.550 178.809 -0.259 RESID 31 (A): CA 53.800 53.800 53.617 0.183 RESID 31 (A): CB 18.630 18.630 19.459 -0.829 RESID 31 (A): H 7.890 7.890 7.526 0.364 RESID 32 (F): N 117.240 117.240 117.187 0.053 RESID 32 (F): HA 4.300 4.300 4.118 0.182 RESID 32 (F): C 176.210 176.210 175.925 0.285 RESID 32 (F): CA 59.340 59.340 61.215 -1.875 RESID 32 (F): CB 39.750 39.750 38.758 0.992 RESID 32 (F): H 7.930 7.930 7.505 0.425 RESID 33 (Y): N 119.050 119.050 116.388 2.662 RESID 33 (Y): HA 4.330 4.330 4.622 -0.292 RESID 33 (Y): C 175.680 175.680 175.446 0.234 RESID 33 (Y): CA 58.920 58.920 57.580 1.340 RESID 33 (Y): CB 38.540 38.540 36.931 1.609 RESID 33 (Y): H 7.950 7.950 8.332 -0.382 RESID 34 (N): N 118.390 118.390 117.666 0.724 RESID 34 (N): HA 4.630 4.630 4.772 -0.142 RESID 34 (N): C 174.810 174.810 174.276 0.534 RESID 34 (N): CA 53.150 53.150 53.273 -0.122 RESID 34 (N): CB 38.980 38.980 37.982 0.998 RESID 34 (N): H 7.960 7.960 7.923 0.037 RESID 35 (F): N 120.670 120.670 120.773 -0.103 RESID 35 (F): HA 4.450 4.450 4.642 -0.192 RESID 35 (F): C 175.310 175.310 174.070 1.240 RESID 35 (F): CA 58.320 58.320 58.270 0.050 RESID 35 (F): CB 39.420 39.420 40.073 -0.653 RESID 35 (F): H 7.830 7.830 7.879 -0.049 RESID 36 (D): N 122.400 122.400 122.043 0.357 RESID 36 (D): HA 4.590 4.590 4.391 0.199 RESID 36 (D): C 176.150 176.150 176.131 0.019 RESID 36 (D): CA 54.070 54.070 55.068 -0.998 RESID 36 (D): CB 41.320 41.320 40.333 0.987 RESID 36 (D): H 8.180 8.180 8.600 -0.420 RESID 37 (G): N 108.560 108.560 105.810 2.750 RESID 37 (G): C 173.660 173.660 174.626 -0.966 RESID 37 (G): CA 45.610 45.610 45.480 0.130 RESID 37 (G): H 7.680 7.680 8.405 -0.725 RESID 38 (D): N 120.010 120.010 116.230 3.780 RESID 38 (D): HA 4.600 4.600 4.363 0.237 RESID 38 (D): CA 54.260 54.260 55.693 -1.433 RESID 38 (D): CB 41.450 41.450 40.105 1.345 RESID 38 (D): H 8.220 8.220 8.408 -0.188 RESID 39 (Y): N 121.030 121.030 120.639 0.391 RESID 39 (Y): HA 4.390 4.390 4.702 -0.312 RESID 39 (Y): C 175.290 175.290 173.933 1.357 RESID 39 (Y): CA 58.200 58.200 57.913 0.287 RESID 39 (Y): CB 39.170 39.170 39.181 -0.011 RESID 39 (Y): H 8.090 8.090 7.677 0.413 RESID 40 (D): N 122.020 122.020 124.361 -2.341 RESID 40 (D): HA 4.600 4.600 4.637 -0.037 RESID 40 (D): C 175.970 175.970 174.856 1.114 RESID 40 (D): CA 54.220 54.220 54.147 0.073 RESID 40 (D): CB 41.520 41.520 42.836 -1.316 RESID 40 (D): H 8.200 8.200 7.959 0.241 RESID 41 (G): N 108.330 108.330 109.501 -1.171 RESID 41 (G): C 173.000 173.000 172.795 0.205 RESID 41 (G): CA 45.420 45.420 44.586 0.834 RESID 41 (G): H 7.830 7.830 8.204 -0.374 RESID 42 (F): N 118.600 118.600 119.056 -0.456 RESID 42 (F): HA 5.260 5.260 4.868 0.392 RESID 42 (F): C 175.660 175.660 174.020 1.640 RESID 42 (F): CA 57.160 57.160 57.163 -0.003 RESID 42 (F): CB 41.170 41.170 42.173 -1.003 RESID 42 (F): H 8.150 8.150 7.434 0.716 RESID 43 (V): N 119.180 119.180 123.272 -4.092 RESID 43 (V): HA 4.670 4.670 4.641 0.029 RESID 43 (V): C 175.110 175.110 174.212 0.898 RESID 43 (V): CA 60.620 60.620 59.454 1.166 RESID 43 (V): CB 32.880 32.880 35.979 -3.099 RESID 43 (V): H 9.070 9.070 8.762 0.308 RESID 44 (S): N 121.380 121.380 120.845 0.535 RESID 44 (S): HA 4.570 4.570 4.887 -0.317 RESID 44 (S): C 175.660 175.660 175.448 0.212 RESID 44 (S): CA 57.720 57.720 57.191 0.529 RESID 44 (S): CB 63.690 63.690 64.984 -1.294 RESID 44 (S): H 9.140 9.140 8.474 0.666 RESID 45 (V): N 122.720 122.720 122.466 0.254 RESID 45 (V): HA 3.500 3.500 3.414 0.086 RESID 45 (V): C 177.240 177.240 177.560 -0.320 RESID 45 (V): CA 66.270 66.270 66.326 -0.056 RESID 45 (V): CB 31.450 31.450 30.925 0.525 RESID 45 (V): H 8.140 8.140 8.694 -0.554 RESID 46 (E): N 118.990 118.990 119.374 -0.384 RESID 46 (E): HA 3.980 3.980 3.898 0.082 RESID 46 (E): C 179.460 179.460 178.643 0.817 RESID 46 (E): CA 59.560 59.560 59.580 -0.020 RESID 46 (E): CB 29.160 29.160 29.074 0.086 RESID 46 (E): H 8.230 8.230 7.677 0.553 RESID 47 (E): N 120.120 120.120 119.472 0.648 RESID 47 (E): HA 4.080 4.080 4.058 0.022 RESID 47 (E): C 179.170 179.170 179.103 0.067 RESID 47 (E): CA 58.890 58.890 58.949 -0.059 RESID 47 (E): CB 29.820 29.820 29.515 0.305 RESID 47 (E): H 7.880 7.880 7.563 0.317 RESID 48 (F): N 120.830 120.830 119.237 1.593 RESID 48 (F): HA 4.190 4.190 4.409 -0.219 RESID 48 (F): C 176.920 176.920 177.710 -0.790 RESID 48 (F): CA 60.870 60.870 61.195 -0.325 RESID 48 (F): CB 39.260 39.260 39.127 0.133 RESID 48 (F): H 8.600 8.600 8.079 0.521 RESID 49 (R): N 118.470 118.470 119.200 -0.730 RESID 49 (R): HA 3.860 3.860 4.221 -0.361 RESID 49 (R): C 178.090 178.090 178.762 -0.672 RESID 49 (R): CA 60.070 60.070 59.994 0.076 RESID 49 (R): CB 30.140 30.140 29.769 0.371 RESID 49 (R): H 8.650 8.650 7.915 0.735 RESID 50 (G): N 105.080 105.080 106.217 -1.137 RESID 50 (G): C 175.090 175.090 175.936 -0.846 RESID 50 (G): CA 46.680 46.680 47.028 -0.348 RESID 50 (G): H 7.620 7.620 7.964 -0.344 RESID 51 (I): N 121.440 121.440 121.368 0.072 RESID 51 (I): HA 3.830 3.830 3.875 -0.045 RESID 51 (I): C 178.300 178.300 177.336 0.964 RESID 51 (I): CA 63.840 63.840 64.386 -0.546 RESID 51 (I): CB 38.310 38.310 38.549 -0.239 RESID 51 (I): H 7.470 7.470 7.206 0.264 RESID 52 (I): N 118.930 118.930 119.154 -0.224 RESID 52 (I): HA 3.740 3.740 3.855 -0.115 RESID 52 (I): CA 63.760 63.760 63.264 0.496 RESID 52 (I): CB 38.030 38.030 36.761 1.270 RESID 52 (I): H 7.790 7.790 8.406 -0.616 RESID 53 (R): N 120.140 120.140 119.558 0.582 RESID 53 (R): HA 4.090 4.090 4.008 0.082 RESID 53 (R): C 177.380 177.380 176.978 0.402 RESID 53 (R): CA 60.110 60.110 59.295 0.815 RESID 53 (R): CB 29.580 29.580 30.534 -0.954 RESID 53 (R): H 7.930 7.930 8.330 -0.400 RESID 54 (D): N 117.500 117.500 115.259 2.241 RESID 54 (D): HA 4.600 4.600 4.784 -0.184 RESID 54 (D): C 176.930 176.930 176.310 0.620 RESID 54 (D): CA 55.540 55.540 53.817 1.723 RESID 54 (D): CB 41.100 41.100 40.991 0.109 RESID 54 (D): H 7.870 7.870 8.112 -0.242 RESID 55 (G): N 106.370 106.370 107.832 -1.462 RESID 55 (G): C 173.460 173.460 173.862 -0.402 RESID 55 (G): CA 46.000 46.000 45.543 0.457 RESID 55 (G): H 7.880 7.880 7.785 0.095 RESID 56 (L): N 122.630 122.630 122.115 0.515 RESID 56 (L): HA 4.770 4.770 4.775 -0.005 RESID 56 (L): CA 52.490 52.490 51.274 1.216 RESID 56 (L): CB 43.120 43.120 43.156 -0.036 RESID 56 (L): H 8.220 8.220 7.881 0.339 RESID 57 (P): HA 4.580 4.580 4.506 0.074 RESID 57 (P): C 176.150 176.150 175.735 0.415 RESID 57 (P): CA 62.420 62.420 63.193 -0.773 RESID 57 (P): CB 30.740 30.740 31.625 -0.885 RESID 58 (M): N 121.810 121.810 124.110 -2.300 RESID 58 (M): HA 4.630 4.630 4.585 0.045 RESID 58 (M): C 176.150 176.150 174.516 1.634 RESID 58 (M): CA 55.560 55.560 54.502 1.058 RESID 58 (M): CB 36.820 36.820 36.731 0.089 RESID 58 (M): H 7.690 7.690 8.210 -0.520 RESID 59 (T): N 114.180 114.180 114.701 -0.521 RESID 59 (T): HA 4.450 4.450 4.517 -0.067 RESID 59 (T): C 175.170 175.170 175.914 -0.744 RESID 59 (T): CA 60.780 60.780 61.341 -0.561 RESID 59 (T): CB 71.060 71.060 69.626 1.434 RESID 59 (T): H 8.940 8.940 8.256 0.684 RESID 60 (E): N 120.620 120.620 125.314 -4.694 RESID 60 (E): HA 4.010 4.010 3.772 0.238 RESID 60 (E): C 179.010 179.010 178.131 0.879 RESID 60 (E): CA 59.820 59.820 59.592 0.228 RESID 60 (E): CB 29.050 29.050 28.587 0.463 RESID 60 (E): H 8.850 8.850 8.962 -0.112 RESID 61 (A): N 121.080 121.080 122.198 -1.118 RESID 61 (A): HA 4.140 4.140 3.977 0.163 RESID 61 (A): C 180.350 180.350 180.050 0.300 RESID 61 (A): CA 55.090 55.090 55.182 -0.092 RESID 61 (A): CB 18.210 18.210 17.790 0.420 RESID 61 (A): H 8.370 8.370 8.419 -0.049 RESID 62 (E): N 118.890 118.890 118.697 0.193 RESID 62 (E): HA 4.000 4.000 3.519 0.481 RESID 62 (E): C 179.690 179.690 178.551 1.139 RESID 62 (E): CA 58.990 58.990 58.391 0.599 RESID 62 (E): CB 30.310 30.310 28.418 1.892 RESID 62 (E): H 7.680 7.680 7.730 -0.050 RESID 63 (I): N 122.340 122.340 119.886 2.454 RESID 63 (I): HA 3.570 3.570 3.282 0.288 RESID 63 (I): C 177.260 177.260 178.362 -1.102 RESID 63 (I): CA 65.890 65.890 64.704 1.186 RESID 63 (I): CB 37.980 37.980 37.055 0.925 RESID 63 (I): H 8.420 8.420 7.665 0.755 RESID 64 (T): N 116.970 116.970 116.125 0.845 RESID 64 (T): HA 3.940 3.940 4.099 -0.159 RESID 64 (T): C 176.520 176.520 176.661 -0.141 RESID 64 (T): CA 67.060 67.060 67.562 -0.502 RESID 64 (T): CB 68.750 68.750 68.286 0.464 RESID 64 (T): H 8.310 8.310 8.540 -0.230 RESID 65 (E): N 120.760 120.760 120.110 0.650 RESID 65 (E): HA 4.030 4.030 4.211 -0.181 RESID 65 (E): C 175.830 175.830 178.831 -3.001 RESID 65 (E): CA 59.500 59.500 59.115 0.385 RESID 65 (E): CB 29.770 29.770 29.514 0.256 RESID 65 (E): H 7.970 7.970 8.547 -0.577 RESID 66 (F): N 120.940 120.940 118.005 2.935 RESID 66 (F): HA 4.240 4.240 4.327 -0.087 RESID 66 (F): C 177.330 177.330 176.772 0.558 RESID 66 (F): CA 61.200 61.200 58.138 3.062 RESID 66 (F): CB 38.530 38.530 39.002 -0.472 RESID 66 (F): H 8.100 8.100 7.811 0.289 RESID 67 (F): N 118.110 118.110 119.451 -1.341 RESID 67 (F): HA 3.950 3.950 4.362 -0.412 RESID 67 (F): C 178.090 178.090 177.822 0.268 RESID 67 (F): CA 61.200 61.200 59.875 1.325 RESID 67 (F): CB 38.250 38.250 38.785 -0.535 RESID 67 (F): H 8.380 8.380 8.637 -0.257 RESID 68 (E): N 119.650 119.650 117.567 2.083 RESID 68 (E): HA 4.010 4.010 4.387 -0.377 RESID 68 (E): C 177.910 177.910 176.997 0.913 RESID 68 (E): CA 59.240 59.240 57.530 1.710 RESID 68 (E): CB 29.370 29.370 29.743 -0.373 RESID 68 (E): H 8.230 8.230 8.061 0.169 RESID 69 (A): N 119.090 119.090 120.613 -1.523 RESID 69 (A): HA 4.180 4.180 4.325 -0.145 RESID 69 (A): C 179.030 179.030 178.412 0.618 RESID 69 (A): CA 53.600 53.600 53.697 -0.097 RESID 69 (A): CB 18.780 18.780 18.518 0.262 RESID 69 (A): H 7.340 7.340 7.697 -0.357 RESID 70 (A): N 118.670 118.670 119.862 -1.192 RESID 70 (A): HA 4.020 4.020 4.287 -0.267 RESID 70 (A): C 176.820 176.820 177.047 -0.227 RESID 70 (A): CA 53.090 53.090 52.581 0.509 RESID 70 (A): CB 19.610 19.610 20.172 -0.561 RESID 70 (A): H 8.050 8.050 7.781 0.269 RESID 71 (D): N 116.780 116.780 118.153 -1.373 RESID 71 (D): HA 5.220 5.220 5.079 0.141 RESID 71 (D): CA 52.150 52.150 50.689 1.461 RESID 71 (D): CB 40.910 40.910 42.933 -2.023 RESID 71 (D): H 8.010 8.010 7.592 0.418 RESID 72 (P): HA 4.470 4.470 4.363 0.107 RESID 72 (P): C 177.970 177.970 176.977 0.993 RESID 72 (P): CA 64.910 64.910 64.433 0.478 RESID 72 (P): CB 31.880 31.880 32.332 -0.452 RESID 73 (N): N 114.930 114.930 116.062 -1.132 RESID 73 (N): HA 4.880 4.880 4.646 0.234 RESID 73 (N): C 174.880 174.880 174.769 0.111 RESID 73 (N): CA 52.840 52.840 53.453 -0.613 RESID 73 (N): CB 38.380 38.380 38.541 -0.161 RESID 73 (N): H 9.030 9.030 8.349 0.681 RESID 74 (N): N 118.340 118.340 112.830 5.510 RESID 74 (N): HA 4.360 4.360 4.575 -0.215 RESID 74 (N): CA 54.590 54.590 53.978 0.612 RESID 74 (N): CB 37.160 37.160 36.283 0.876 RESID 74 (N): H 8.320 8.320 8.445 -0.125 RESID 75 (T): N 113.450 113.450 115.488 -2.038 RESID 75 (T): HA 4.210 4.210 4.459 -0.249 RESID 75 (T): CA 63.410 63.410 60.704 2.706 RESID 75 (T): CB 70.540 70.540 67.957 2.583 RESID 75 (T): H 9.870 9.870 8.338 1.532 RESID 76 (G): N 111.810 111.810 109.807 2.003 RESID 76 (G): C 173.670 173.670 173.346 0.324 RESID 76 (G): CA 45.120 45.120 46.068 -0.948 RESID 76 (G): H 10.250 10.250 7.638 2.612 RESID 77 (F): N 120.560 120.560 118.244 2.316 RESID 77 (F): HA 5.150 5.150 5.072 0.079 RESID 77 (F): CA 57.180 57.180 55.857 1.323 RESID 77 (F): CB 43.500 43.500 41.733 1.767 RESID 77 (F): H 8.110 8.110 7.349 0.761 RESID 78 (I): N 116.410 116.410 125.125 -8.715 RESID 78 (I): HA 4.390 4.390 3.972 0.418 RESID 78 (I): C 174.770 174.770 174.259 0.511 RESID 78 (I): CA 59.190 59.190 59.637 -0.447 RESID 78 (I): CB 41.180 41.180 40.453 0.727 RESID 78 (I): H 8.930 8.930 7.681 1.249 RESID 79 (D): N 125.220 125.220 125.751 -0.531 RESID 79 (D): HA 4.500 4.500 4.831 -0.331 RESID 79 (D): C 176.490 176.490 176.879 -0.389 RESID 79 (D): CA 53.310 53.310 52.532 0.778 RESID 79 (D): CB 41.370 41.370 40.484 0.885 RESID 79 (D): H 8.610 8.610 8.324 0.286 RESID 80 (Y): N 125.760 125.760 128.038 -2.278 RESID 80 (Y): HA 3.990 3.990 3.983 0.007 RESID 80 (Y): C 177.140 177.140 176.335 0.805 RESID 80 (Y): CA 61.580 61.580 62.416 -0.836 RESID 80 (Y): CB 38.890 38.890 38.558 0.332 RESID 80 (Y): H 8.460 8.460 8.477 -0.017 RESID 81 (K): N 118.320 118.320 118.206 0.114 RESID 81 (K): HA 3.900 3.900 3.995 -0.095 RESID 81 (K): C 179.090 179.090 178.698 0.392 RESID 81 (K): CA 59.580 59.580 59.248 0.332 RESID 81 (K): CB 31.760 31.760 31.346 0.413 RESID 81 (K): H 8.410 8.410 8.458 -0.048 RESID 82 (A): N 122.050 122.050 121.618 0.432 RESID 82 (A): HA 4.130 4.130 4.158 -0.028 RESID 82 (A): C 179.740 179.740 179.764 -0.024 RESID 82 (A): CA 54.520 54.520 54.690 -0.170 RESID 82 (A): CB 18.540 18.540 18.221 0.319 RESID 82 (A): H 7.770 7.770 7.991 -0.221 RESID 83 (F): N 117.810 117.810 117.301 0.509 RESID 83 (F): HA 4.290 4.290 4.239 0.051 RESID 83 (F): C 176.460 176.460 177.474 -1.014 RESID 83 (F): CA 60.030 60.030 60.173 -0.143 RESID 83 (F): CB 39.520 39.520 39.617 -0.097 RESID 83 (F): H 7.780 7.780 7.787 -0.007 RESID 84 (A): N 121.530 121.530 121.989 -0.459 RESID 84 (A): HA 3.660 3.660 3.993 -0.333 RESID 84 (A): C 179.010 179.010 178.953 0.057 RESID 84 (A): CA 55.030 55.030 54.033 0.997 RESID 84 (A): CB 18.130 18.130 18.131 -0.001 RESID 84 (A): H 8.290 8.290 8.346 -0.056 RESID 85 (A): N 117.720 117.720 121.014 -3.294 RESID 85 (A): HA 4.080 4.080 4.246 -0.166 RESID 85 (A): C 179.570 179.570 178.767 0.803 RESID 85 (A): CA 54.370 54.370 54.512 -0.142 RESID 85 (A): CB 18.290 18.290 18.304 -0.014 RESID 85 (A): H 7.700 7.700 8.716 -1.016 RESID 86 (M): N 116.570 116.570 117.299 -0.729 RESID 86 (M): HA 4.160 4.160 4.183 -0.023 RESID 86 (M): C 177.360 177.360 177.276 0.084 RESID 86 (M): CA 57.380 57.380 57.015 0.365 RESID 86 (M): CB 32.720 32.720 32.688 0.032 RESID 86 (M): H 7.560 7.560 7.414 0.146 RESID 87 (L): N 119.090 119.090 117.459 1.631 RESID 87 (L): HA 3.970 3.970 4.097 -0.127 RESID 87 (L): C 177.420 177.420 176.591 0.829 RESID 87 (L): CA 56.290 56.290 55.056 1.234 RESID 87 (L): CB 42.280 42.280 42.236 0.044 RESID 87 (L): H 7.570 7.570 7.070 0.500 RESID 88 (Y): N 117.060 117.060 114.782 2.278 RESID 88 (Y): HA 4.590 4.590 4.693 -0.103 RESID 88 (Y): C 175.870 175.870 175.277 0.593 RESID 88 (Y): CA 57.840 57.840 55.136 2.704 RESID 88 (Y): CB 38.640 38.640 38.107 0.533 RESID 88 (Y): H 7.740 7.740 7.100 0.640 RESID 89 (S): N 115.980 115.980 116.493 -0.513 RESID 89 (S): HA 4.440 4.440 4.595 -0.155 RESID 89 (S): C 174.460 174.460 174.930 -0.470 RESID 89 (S): CA 58.350 58.350 58.748 -0.399 RESID 89 (S): CB 63.990 63.990 63.168 0.822 RESID 89 (S): H 7.880 7.880 8.179 -0.299 RESID 90 (V): N 120.910 120.910 116.288 4.622 RESID 90 (V): HA 4.140 4.140 4.449 -0.309 RESID 90 (V): C 175.720 175.720 175.387 0.333 RESID 90 (V): CA 62.270 62.270 61.611 0.659 RESID 90 (V): CB 32.840 32.840 31.368 1.472 RESID 90 (V): H 8.020 8.020 7.725 0.295 RESID 91 (D): N 123.620 123.620 119.085 4.535 RESID 91 (D): HA 4.630 4.630 4.323 0.307 RESID 91 (D): C 176.000 176.000 175.611 0.389 RESID 91 (D): CA 54.510 54.510 55.940 -1.430 RESID 91 (D): CB 41.440 41.440 39.871 1.569 RESID 91 (D): H 8.310 8.310 8.666 -0.356 RESID 92 (E): N 122.170 122.170 116.929 5.241 RESID 92 (E): HA 4.360 4.360 4.440 -0.080 RESID 92 (E): C 175.660 175.660 176.378 -0.718 RESID 92 (E): CA 56.490 56.490 56.427 0.063 RESID 92 (E): CB 32.850 32.850 30.687 2.163 RESID 92 (E): H 8.320 8.320 8.293 0.027 N HA C CA CB H RESID 11 (S): 0.844 -0.192 -0.779 -0.668 -0.376 -0.165 RESID 12 (S): -0.698 -0.239 1.272 -0.271 0.584 0.179 RESID 13 (G): -0.223 ----- 0.826 0.298 ----- 0.245 RESID 14 (L): -2.310 0.081 0.131 -0.046 0.686 -0.520 RESID 15 (V): -3.070 0.225 ----- -2.627 3.254 0.133 RESID 16 (P): ----- -0.017 0.607 -0.373 0.126 ----- RESID 17 (R): 1.802 -0.133 0.929 0.260 -0.095 -0.001 RESID 18 (G): -3.067 ----- 0.675 0.218 ----- -0.267 RESID 19 (S): 1.090 -0.305 0.735 0.648 -0.838 -0.033 RESID 20 (H): -0.829 -0.072 -1.061 -1.570 -0.651 0.482 RESID 21 (M): 2.019 -0.129 -0.085 -0.028 0.603 0.148 RESID 22 (S): 1.525 -0.048 0.216 0.237 1.220 0.126 RESID 23 (D): 1.274 -0.298 -0.431 -0.385 -0.588 0.104 RESID 24 (E): 0.484 0.000 0.193 -0.195 0.691 0.161 RESID 25 (K): 3.012 -0.099 -0.856 0.093 -0.256 0.115 RESID 26 (T): -1.224 -0.103 -1.413 -1.128 0.527 0.561 RESID 27 (Q): -0.912 0.079 -0.255 -1.069 0.512 0.390 RESID 28 (L): 2.744 -0.162 0.045 1.481 -0.253 0.456 RESID 29 (I): 0.115 -0.211 -0.588 -0.275 1.267 -0.024 RESID 30 (E): 0.407 -0.371 1.020 0.465 0.224 0.145 RESID 31 (A): 1.913 -0.436 -0.259 0.183 -0.829 0.364 RESID 32 (F): 0.053 0.182 0.285 -1.875 0.992 0.425 RESID 33 (Y): 2.662 -0.292 0.234 1.340 1.609 -0.382 RESID 34 (N): 0.724 -0.142 0.534 -0.122 0.998 0.037 RESID 35 (F): -0.103 -0.192 1.240 0.050 -0.653 -0.049 RESID 36 (D): 0.357 0.199 0.019 -0.998 0.987 -0.420 RESID 37 (G): 2.750 ----- -0.966 0.130 ----- -0.725 RESID 38 (D): 3.780 0.237 ----- -1.433 1.345 -0.188 RESID 39 (Y): 0.391 -0.312 1.357 0.287 -0.011 0.413 RESID 40 (D): -2.341 -0.037 1.114 0.073 -1.316 0.241 RESID 41 (G): -1.171 ----- 0.205 0.834 ----- -0.374 RESID 42 (F): -0.456 0.392 1.640 -0.003 -1.003 0.716 RESID 43 (V): -4.092 0.029 0.898 1.166 -3.099 0.308 RESID 44 (S): 0.535 -0.317 0.212 0.529 -1.294 0.666 RESID 45 (V): 0.254 0.086 -0.320 -0.056 0.525 -0.554 RESID 46 (E): -0.384 0.082 0.817 -0.020 0.086 0.553 RESID 47 (E): 0.648 0.022 0.067 -0.059 0.305 0.317 RESID 48 (F): 1.593 -0.219 -0.790 -0.325 0.133 0.521 RESID 49 (R): -0.730 -0.361 -0.672 0.076 0.371 0.735 RESID 50 (G): -1.137 ----- -0.846 -0.348 ----- -0.344 RESID 51 (I): 0.072 -0.045 0.964 -0.546 -0.239 0.264 RESID 52 (I): -0.224 -0.115 ----- 0.496 1.270 -0.616 RESID 53 (R): 0.582 0.082 0.402 0.815 -0.954 -0.400 RESID 54 (D): 2.241 -0.184 0.620 1.723 0.109 -0.242 RESID 55 (G): -1.462 ----- -0.402 0.457 ----- 0.095 RESID 56 (L): 0.515 -0.005 ----- 1.216 -0.036 0.339 RESID 57 (P): ----- 0.074 0.415 -0.773 -0.885 ----- RESID 58 (M): -2.300 0.045 1.634 1.058 0.089 -0.520 RESID 59 (T): -0.521 -0.067 -0.744 -0.561 1.434 0.684 RESID 60 (E): -4.694 0.238 0.879 0.228 0.463 -0.112 RESID 61 (A): -1.118 0.163 0.300 -0.092 0.420 -0.049 RESID 62 (E): 0.193 0.481 1.139 0.599 1.892 -0.050 RESID 63 (I): 2.454 0.288 -1.102 1.186 0.925 0.755 RESID 64 (T): 0.845 -0.159 -0.141 -0.502 0.464 -0.230 RESID 65 (E): 0.650 -0.181 -3.001 0.385 0.256 -0.577 RESID 66 (F): 2.935 -0.087 0.558 3.062 -0.472 0.289 RESID 67 (F): -1.341 -0.412 0.268 1.325 -0.535 -0.257 RESID 68 (E): 2.083 -0.377 0.913 1.710 -0.373 0.169 RESID 69 (A): -1.523 -0.145 0.618 -0.097 0.262 -0.357 RESID 70 (A): -1.192 -0.267 -0.227 0.509 -0.561 0.269 RESID 71 (D): -1.373 0.141 ----- 1.461 -2.023 0.418 RESID 72 (P): ----- 0.107 0.993 0.478 -0.452 ----- RESID 73 (N): -1.132 0.234 0.111 -0.613 -0.161 0.681 RESID 74 (N): 5.510 -0.215 ----- 0.612 0.876 -0.125 RESID 75 (T): -2.038 -0.249 ----- 2.706 2.583 1.532 RESID 76 (G): 2.003 ----- 0.324 -0.948 ----- 2.612 RESID 77 (F): 2.316 0.079 ----- 1.323 1.767 0.761 RESID 78 (I): -8.715 0.418 0.511 -0.447 0.727 1.249 RESID 79 (D): -0.531 -0.331 -0.389 0.778 0.885 0.286 RESID 80 (Y): -2.278 0.007 0.805 -0.836 0.332 -0.017 RESID 81 (K): 0.114 -0.095 0.392 0.332 0.413 -0.048 RESID 82 (A): 0.432 -0.028 -0.024 -0.170 0.319 -0.221 RESID 83 (F): 0.509 0.051 -1.014 -0.143 -0.097 -0.007 RESID 84 (A): -0.459 -0.333 0.057 0.997 -0.001 -0.056 RESID 85 (A): -3.294 -0.166 0.803 -0.142 -0.014 -1.016 RESID 86 (M): -0.729 -0.023 0.084 0.365 0.032 0.146 RESID 87 (L): 1.631 -0.127 0.829 1.234 0.044 0.500 RESID 88 (Y): 2.278 -0.103 0.593 2.704 0.533 0.640 RESID 89 (S): -0.513 -0.155 -0.470 -0.399 0.822 -0.299 RESID 90 (V): 4.622 -0.309 0.333 0.659 1.472 0.295 RESID 91 (D): 4.535 0.307 0.389 -1.430 1.569 -0.356 RESID 92 (E): 5.241 -0.080 -0.718 0.063 2.163 0.027 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 79 Average Difference: -0.184 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 89 Average Difference: 0.042 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 75 Average Difference: -0.176 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 82 Average Difference: -0.186 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 75 Average Difference: -0.281 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 79 Average Difference: -0.139 +/- 0.522 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.364 1.676 RESID 11 (S): N 116.840 116.840 118.981 -2.141 RESID 11 (S): HA 4.430 4.430 4.488 -0.058 RESID 11 (S): C 174.630 174.630 174.399 0.231 RESID 11 (S): CA 58.350 58.350 58.507 -0.157 RESID 11 (S): CB 64.120 64.120 64.663 -0.543 RESID 11 (S): H 8.360 8.360 8.220 0.140 RESID 12 (S): N 118.030 118.030 116.328 1.702 RESID 12 (S): HA 4.440 4.440 4.521 -0.081 RESID 12 (S): C 174.880 174.880 173.994 0.886 RESID 12 (S): CA 58.680 58.680 58.288 0.392 RESID 12 (S): CB 63.890 63.890 63.555 0.335 RESID 12 (S): H 8.490 8.490 7.826 0.664 RESID 13 (G): N 110.450 110.450 110.556 -0.106 RESID 13 (G): C 173.790 173.790 175.797 -2.007 RESID 13 (G): CA 45.460 45.460 45.008 0.452 RESID 13 (G): H 8.390 8.390 8.243 0.147 RESID 14 (L): N 121.310 121.310 121.902 -0.592 RESID 14 (L): HA 4.340 4.340 4.269 0.071 RESID 14 (L): C 176.930 176.930 176.609 0.321 RESID 14 (L): CA 55.200 55.200 56.837 -1.637 RESID 14 (L): CB 42.600 42.600 41.791 0.809 RESID 14 (L): H 8.020 8.020 7.880 0.140 RESID 15 (V): N 121.550 121.550 111.623 9.927 RESID 15 (V): HA 4.370 4.370 4.520 -0.150 RESID 15 (V): CA 59.720 59.720 59.061 0.659 RESID 15 (V): CB 32.770 32.770 32.046 0.724 RESID 15 (V): H 8.030 8.030 7.464 0.566 RESID 16 (P): HA 4.370 4.370 4.363 0.007 RESID 16 (P): C 176.720 176.720 176.977 -0.257 RESID 16 (P): CA 62.650 62.650 65.194 -2.544 RESID 16 (P): CB 32.240 32.240 32.460 -0.220 RESID 17 (R): N 121.890 121.890 113.958 7.932 RESID 17 (R): HA 4.280 4.280 4.280 0.000 RESID 17 (R): C 176.940 176.940 175.129 1.811 RESID 17 (R): CA 56.360 56.360 56.649 -0.289 RESID 17 (R): CB 31.050 31.050 31.427 -0.377 RESID 17 (R): H 8.450 8.450 8.149 0.301 RESID 18 (G): N 110.160 110.160 108.556 1.604 RESID 18 (G): C 174.110 174.110 173.570 0.540 RESID 18 (G): CA 45.390 45.390 45.051 0.339 RESID 18 (G): H 8.480 8.480 7.859 0.621 RESID 19 (S): N 115.500 115.500 116.674 -1.174 RESID 19 (S): HA 4.400 4.400 4.379 0.021 RESID 19 (S): C 174.380 174.380 174.370 0.010 RESID 19 (S): CA 58.610 58.610 58.402 0.208 RESID 19 (S): CB 63.830 63.830 63.946 -0.116 RESID 19 (S): H 8.210 8.210 8.178 0.032 RESID 20 (H): N 120.770 120.770 120.938 -0.168 RESID 20 (H): HA 4.610 4.610 4.430 0.180 RESID 20 (H): C 174.870 174.870 175.600 -0.730 RESID 20 (H): CA 56.130 56.130 57.938 -1.808 RESID 20 (H): CB 29.710 29.710 30.248 -0.538 RESID 20 (H): H 8.590 8.590 8.401 0.189 RESID 21 (M): N 121.440 121.440 115.439 6.001 RESID 21 (M): HA 4.470 4.470 4.616 -0.146 RESID 21 (M): C 176.030 176.030 176.601 -0.571 RESID 21 (M): CA 55.490 55.490 55.925 -0.435 RESID 21 (M): CB 33.170 33.170 32.780 0.390 RESID 21 (M): H 8.310 8.310 8.306 0.004 RESID 22 (S): N 116.860 116.860 115.525 1.335 RESID 22 (S): HA 4.430 4.430 4.576 -0.146 RESID 22 (S): C 174.630 174.630 175.268 -0.638 RESID 22 (S): CA 58.410 58.410 58.862 -0.452 RESID 22 (S): CB 64.030 64.030 63.640 0.390 RESID 22 (S): H 8.340 8.340 8.218 0.122 RESID 23 (D): N 122.660 122.660 122.338 0.322 RESID 23 (D): HA 4.550 4.550 4.632 -0.082 RESID 23 (D): C 176.860 176.860 177.152 -0.292 RESID 23 (D): CA 55.330 55.330 55.339 -0.009 RESID 23 (D): CB 41.000 41.000 40.786 0.214 RESID 23 (D): H 8.540 8.540 8.386 0.154 RESID 24 (E): N 120.400 120.400 118.324 2.076 RESID 24 (E): HA 4.140 4.140 4.018 0.122 RESID 24 (E): C 177.540 177.540 177.080 0.460 RESID 24 (E): CA 58.360 58.360 58.540 -0.180 RESID 24 (E): CB 29.750 29.750 29.551 0.199 RESID 24 (E): H 8.610 8.610 8.497 0.113 RESID 25 (K): N 120.390 120.390 116.389 4.001 RESID 25 (K): HA 4.190 4.190 4.291 -0.101 RESID 25 (K): C 177.490 177.490 178.504 -1.014 RESID 25 (K): CA 58.110 58.110 57.801 0.309 RESID 25 (K): CB 32.490 32.490 32.866 -0.376 RESID 25 (K): H 8.210 8.210 7.779 0.431 RESID 26 (T): N 114.880 114.880 116.369 -1.489 RESID 26 (T): HA 4.040 4.040 4.125 -0.085 RESID 26 (T): C 175.430 175.430 176.814 -1.384 RESID 26 (T): CA 64.620 64.620 65.570 -0.950 RESID 26 (T): CB 69.110 69.110 68.675 0.435 RESID 26 (T): H 8.080 8.080 7.789 0.291 RESID 27 (Q): N 120.940 120.940 121.979 -1.039 RESID 27 (Q): HA 4.190 4.190 4.110 0.080 RESID 27 (Q): C 177.280 177.280 177.430 -0.150 RESID 27 (Q): CA 57.550 57.550 58.518 -0.968 RESID 27 (Q): CB 29.090 29.090 28.398 0.692 RESID 27 (Q): H 8.240 8.240 7.898 0.342 RESID 28 (L): N 121.860 121.860 118.747 3.113 RESID 28 (L): HA 4.170 4.170 4.375 -0.205 RESID 28 (L): C 177.750 177.750 177.819 -0.069 RESID 28 (L): CA 57.080 57.080 55.501 1.579 RESID 28 (L): CB 42.270 42.270 42.533 -0.263 RESID 28 (L): H 7.950 7.950 7.415 0.535 RESID 29 (I): N 119.260 119.260 119.481 -0.221 RESID 29 (I): HA 3.900 3.900 4.077 -0.177 RESID 29 (I): C 177.140 177.140 177.873 -0.733 RESID 29 (I): CA 63.300 63.300 63.727 -0.427 RESID 29 (I): CB 38.280 38.280 36.880 1.399 RESID 29 (I): H 7.950 7.950 7.915 0.035 RESID 30 (E): N 120.500 120.500 118.944 1.556 RESID 30 (E): HA 4.050 4.050 4.309 -0.259 RESID 30 (E): C 177.560 177.560 176.558 1.002 RESID 30 (E): CA 58.090 58.090 57.896 0.194 RESID 30 (E): CB 29.590 29.590 29.085 0.505 RESID 30 (E): H 8.220 8.220 8.067 0.153 RESID 31 (A): N 121.550 121.550 119.876 1.674 RESID 31 (A): HA 4.150 4.150 4.706 -0.556 RESID 31 (A): C 178.550 178.550 178.783 -0.233 RESID 31 (A): CA 53.800 53.800 53.525 0.275 RESID 31 (A): CB 18.630 18.630 19.508 -0.878 RESID 31 (A): H 7.890 7.890 7.761 0.129 RESID 32 (F): N 117.240 117.240 118.239 -0.999 RESID 32 (F): HA 4.300 4.300 4.201 0.099 RESID 32 (F): C 176.210 176.210 176.551 -0.341 RESID 32 (F): CA 59.340 59.340 61.649 -2.309 RESID 32 (F): CB 39.750 39.750 39.097 0.653 RESID 32 (F): H 7.930 7.930 7.924 0.006 RESID 33 (Y): N 119.050 119.050 114.398 4.652 RESID 33 (Y): HA 4.330 4.330 4.677 -0.347 RESID 33 (Y): C 175.680 175.680 175.553 0.127 RESID 33 (Y): CA 58.920 58.920 57.440 1.480 RESID 33 (Y): CB 38.540 38.540 37.162 1.378 RESID 33 (Y): H 7.950 7.950 8.494 -0.544 RESID 34 (N): N 118.390 118.390 116.390 2.000 RESID 34 (N): HA 4.630 4.630 4.800 -0.170 RESID 34 (N): C 174.810 174.810 174.500 0.310 RESID 34 (N): CA 53.150 53.150 53.476 -0.326 RESID 34 (N): CB 38.980 38.980 39.202 -0.222 RESID 34 (N): H 7.960 7.960 8.041 -0.081 RESID 35 (F): N 120.670 120.670 120.367 0.303 RESID 35 (F): HA 4.450 4.450 4.510 -0.060 RESID 35 (F): C 175.310 175.310 173.153 2.157 RESID 35 (F): CA 58.320 58.320 58.367 -0.047 RESID 35 (F): CB 39.420 39.420 39.844 -0.424 RESID 35 (F): H 7.830 7.830 7.874 -0.044 RESID 36 (D): N 122.400 122.400 119.273 3.127 RESID 36 (D): HA 4.590 4.590 4.531 0.059 RESID 36 (D): C 176.150 176.150 177.137 -0.987 RESID 36 (D): CA 54.070 54.070 53.090 0.980 RESID 36 (D): CB 41.320 41.320 39.817 1.503 RESID 36 (D): H 8.180 8.180 7.901 0.279 RESID 37 (G): N 108.560 108.560 109.360 -0.800 RESID 37 (G): C 173.660 173.660 174.686 -1.026 RESID 37 (G): CA 45.610 45.610 46.256 -0.646 RESID 37 (G): H 7.680 7.680 8.260 -0.580 RESID 38 (D): N 120.010 120.010 118.087 1.923 RESID 38 (D): HA 4.600 4.600 4.341 0.259 RESID 38 (D): CA 54.260 54.260 53.647 0.613 RESID 38 (D): CB 41.450 41.450 39.703 1.747 RESID 38 (D): H 8.220 8.220 8.053 0.167 RESID 39 (Y): N 121.030 121.030 117.088 3.942 RESID 39 (Y): HA 4.390 4.390 4.040 0.350 RESID 39 (Y): C 175.290 175.290 174.670 0.620 RESID 39 (Y): CA 58.200 58.200 58.832 -0.632 RESID 39 (Y): CB 39.170 39.170 36.993 2.177 RESID 39 (Y): H 8.090 8.090 7.976 0.114 RESID 40 (D): N 122.020 122.020 122.359 -0.339 RESID 40 (D): HA 4.600 4.600 4.569 0.031 RESID 40 (D): C 175.970 175.970 176.078 -0.108 RESID 40 (D): CA 54.220 54.220 54.162 0.058 RESID 40 (D): CB 41.520 41.520 41.907 -0.387 RESID 40 (D): H 8.200 8.200 8.206 -0.006 RESID 41 (G): N 108.330 108.330 109.803 -1.473 RESID 41 (G): C 173.000 173.000 173.114 -0.114 RESID 41 (G): CA 45.420 45.420 45.229 0.191 RESID 41 (G): H 7.830 7.830 8.525 -0.695 RESID 42 (F): N 118.600 118.600 119.060 -0.460 RESID 42 (F): HA 5.260 5.260 4.911 0.349 RESID 42 (F): C 175.660 175.660 173.576 2.084 RESID 42 (F): CA 57.160 57.160 57.441 -0.281 RESID 42 (F): CB 41.170 41.170 41.845 -0.675 RESID 42 (F): H 8.150 8.150 7.459 0.691 RESID 43 (V): N 119.180 119.180 127.216 -8.036 RESID 43 (V): HA 4.670 4.670 4.512 0.158 RESID 43 (V): C 175.110 175.110 173.834 1.276 RESID 43 (V): CA 60.620 60.620 60.043 0.577 RESID 43 (V): CB 32.880 32.880 34.855 -1.974 RESID 43 (V): H 9.070 9.070 8.084 0.986 RESID 44 (S): N 121.380 121.380 121.227 0.153 RESID 44 (S): HA 4.570 4.570 4.458 0.112 RESID 44 (S): C 175.660 175.660 175.300 0.360 RESID 44 (S): CA 57.720 57.720 56.596 1.124 RESID 44 (S): CB 63.690 63.690 64.166 -0.476 RESID 44 (S): H 9.140 9.140 8.206 0.934 RESID 45 (V): N 122.720 122.720 124.328 -1.608 RESID 45 (V): HA 3.500 3.500 3.312 0.188 RESID 45 (V): C 177.240 177.240 177.331 -0.091 RESID 45 (V): CA 66.270 66.270 67.211 -0.941 RESID 45 (V): CB 31.450 31.450 31.035 0.415 RESID 45 (V): H 8.140 8.140 8.346 -0.206 RESID 46 (E): N 118.990 118.990 117.357 1.633 RESID 46 (E): HA 3.980 3.980 3.852 0.128 RESID 46 (E): C 179.460 179.460 179.190 0.270 RESID 46 (E): CA 59.560 59.560 59.450 0.110 RESID 46 (E): CB 29.160 29.160 29.011 0.149 RESID 46 (E): H 8.230 8.230 7.817 0.413 RESID 47 (E): N 120.120 120.120 118.158 1.962 RESID 47 (E): HA 4.080 4.080 4.222 -0.142 RESID 47 (E): C 179.170 179.170 178.757 0.413 RESID 47 (E): CA 58.890 58.890 57.606 1.284 RESID 47 (E): CB 29.820 29.820 29.361 0.459 RESID 47 (E): H 7.880 7.880 7.615 0.265 RESID 48 (F): N 120.830 120.830 121.749 -0.919 RESID 48 (F): HA 4.190 4.190 4.247 -0.057 RESID 48 (F): C 176.920 176.920 177.507 -0.587 RESID 48 (F): CA 60.870 60.870 60.284 0.586 RESID 48 (F): CB 39.260 39.260 39.001 0.259 RESID 48 (F): H 8.600 8.600 8.350 0.250 RESID 49 (R): N 118.470 118.470 119.436 -0.966 RESID 49 (R): HA 3.860 3.860 4.104 -0.244 RESID 49 (R): C 178.090 178.090 178.775 -0.685 RESID 49 (R): CA 60.070 60.070 60.464 -0.394 RESID 49 (R): CB 30.140 30.140 29.830 0.310 RESID 49 (R): H 8.650 8.650 8.988 -0.338 RESID 50 (G): N 105.080 105.080 105.847 -0.767 RESID 50 (G): C 175.090 175.090 175.856 -0.766 RESID 50 (G): CA 46.680 46.680 46.895 -0.215 RESID 50 (G): H 7.620 7.620 8.009 -0.389 RESID 51 (I): N 121.440 121.440 121.796 -0.356 RESID 51 (I): HA 3.830 3.830 3.947 -0.117 RESID 51 (I): C 178.300 178.300 177.526 0.774 RESID 51 (I): CA 63.840 63.840 64.215 -0.375 RESID 51 (I): CB 38.310 38.310 38.372 -0.062 RESID 51 (I): H 7.470 7.470 7.205 0.265 RESID 52 (I): N 118.930 118.930 119.430 -0.500 RESID 52 (I): HA 3.740 3.740 3.791 -0.051 RESID 52 (I): CA 63.760 63.760 63.061 0.699 RESID 52 (I): CB 38.030 38.030 36.420 1.610 RESID 52 (I): H 7.790 7.790 8.341 -0.551 RESID 53 (R): N 120.140 120.140 119.718 0.422 RESID 53 (R): HA 4.090 4.090 3.981 0.109 RESID 53 (R): C 177.380 177.380 176.973 0.407 RESID 53 (R): CA 60.110 60.110 59.778 0.332 RESID 53 (R): CB 29.580 29.580 30.567 -0.987 RESID 53 (R): H 7.930 7.930 8.067 -0.137 RESID 54 (D): N 117.500 117.500 114.970 2.530 RESID 54 (D): HA 4.600 4.600 4.754 -0.154 RESID 54 (D): C 176.930 176.930 176.268 0.662 RESID 54 (D): CA 55.540 55.540 53.790 1.750 RESID 54 (D): CB 41.100 41.100 40.936 0.164 RESID 54 (D): H 7.870 7.870 8.081 -0.211 RESID 55 (G): N 106.370 106.370 107.880 -1.510 RESID 55 (G): C 173.460 173.460 173.807 -0.347 RESID 55 (G): CA 46.000 46.000 45.466 0.534 RESID 55 (G): H 7.880 7.880 7.830 0.050 RESID 56 (L): N 122.630 122.630 121.314 1.316 RESID 56 (L): HA 4.770 4.770 4.774 -0.004 RESID 56 (L): CA 52.490 52.490 51.219 1.271 RESID 56 (L): CB 43.120 43.120 42.855 0.265 RESID 56 (L): H 8.220 8.220 7.787 0.433 RESID 57 (P): HA 4.580 4.580 4.458 0.122 RESID 57 (P): C 176.150 176.150 175.453 0.697 RESID 57 (P): CA 62.420 62.420 62.972 -0.553 RESID 57 (P): CB 30.740 30.740 30.538 0.202 RESID 58 (M): N 121.810 121.810 123.237 -1.427 RESID 58 (M): HA 4.630 4.630 4.639 -0.009 RESID 58 (M): C 176.150 176.150 174.780 1.370 RESID 58 (M): CA 55.560 55.560 54.518 1.042 RESID 58 (M): CB 36.820 36.820 36.103 0.716 RESID 58 (M): H 7.690 7.690 7.807 -0.117 RESID 59 (T): N 114.180 114.180 114.252 -0.072 RESID 59 (T): HA 4.450 4.450 4.535 -0.085 RESID 59 (T): C 175.170 175.170 175.612 -0.442 RESID 59 (T): CA 60.780 60.780 60.428 0.352 RESID 59 (T): CB 71.060 71.060 70.343 0.717 RESID 59 (T): H 8.940 8.940 8.181 0.759 RESID 60 (E): N 120.620 120.620 127.678 -7.058 RESID 60 (E): HA 4.010 4.010 3.755 0.255 RESID 60 (E): C 179.010 179.010 177.933 1.077 RESID 60 (E): CA 59.820 59.820 59.669 0.151 RESID 60 (E): CB 29.050 29.050 28.890 0.160 RESID 60 (E): H 8.850 8.850 9.011 -0.161 RESID 61 (A): N 121.080 121.080 122.200 -1.120 RESID 61 (A): HA 4.140 4.140 4.093 0.047 RESID 61 (A): C 180.350 180.350 179.128 1.222 RESID 61 (A): CA 55.090 55.090 54.575 0.515 RESID 61 (A): CB 18.210 18.210 17.959 0.251 RESID 61 (A): H 8.370 8.370 8.346 0.024 RESID 62 (E): N 118.890 118.890 116.489 2.401 RESID 62 (E): HA 4.000 4.000 3.885 0.115 RESID 62 (E): C 179.690 179.690 178.140 1.550 RESID 62 (E): CA 58.990 58.990 56.871 2.119 RESID 62 (E): CB 30.310 30.310 29.707 0.603 RESID 62 (E): H 7.680 7.680 8.056 -0.376 RESID 63 (I): N 122.340 122.340 118.790 3.550 RESID 63 (I): HA 3.570 3.570 3.423 0.147 RESID 63 (I): C 177.260 177.260 178.087 -0.827 RESID 63 (I): CA 65.890 65.890 63.839 2.051 RESID 63 (I): CB 37.980 37.980 37.393 0.587 RESID 63 (I): H 8.420 8.420 7.848 0.572 RESID 64 (T): N 116.970 116.970 117.101 -0.131 RESID 64 (T): HA 3.940 3.940 4.193 -0.253 RESID 64 (T): C 176.520 176.520 176.435 0.085 RESID 64 (T): CA 67.060 67.060 68.044 -0.984 RESID 64 (T): CB 68.750 68.750 68.350 0.400 RESID 64 (T): H 8.310 8.310 8.635 -0.325 RESID 65 (E): N 120.760 120.760 120.668 0.092 RESID 65 (E): HA 4.030 4.030 4.197 -0.167 RESID 65 (E): C 175.830 175.830 178.637 -2.807 RESID 65 (E): CA 59.500 59.500 59.240 0.260 RESID 65 (E): CB 29.770 29.770 29.571 0.199 RESID 65 (E): H 7.970 7.970 7.735 0.235 RESID 66 (F): N 120.940 120.940 117.061 3.879 RESID 66 (F): HA 4.240 4.240 4.470 -0.230 RESID 66 (F): C 177.330 177.330 176.951 0.379 RESID 66 (F): CA 61.200 61.200 58.849 2.351 RESID 66 (F): CB 38.530 38.530 38.824 -0.294 RESID 66 (F): H 8.100 8.100 7.434 0.666 RESID 67 (F): N 118.110 118.110 119.396 -1.286 RESID 67 (F): HA 3.950 3.950 4.351 -0.401 RESID 67 (F): C 178.090 178.090 177.876 0.214 RESID 67 (F): CA 61.200 61.200 59.837 1.363 RESID 67 (F): CB 38.250 38.250 38.729 -0.479 RESID 67 (F): H 8.380 8.380 8.428 -0.048 RESID 68 (E): N 119.650 119.650 118.399 1.251 RESID 68 (E): HA 4.010 4.010 4.213 -0.203 RESID 68 (E): C 177.910 177.910 177.668 0.242 RESID 68 (E): CA 59.240 59.240 58.663 0.577 RESID 68 (E): CB 29.370 29.370 29.373 -0.003 RESID 68 (E): H 8.230 8.230 8.083 0.147 RESID 69 (A): N 119.090 119.090 120.416 -1.326 RESID 69 (A): HA 4.180 4.180 4.303 -0.123 RESID 69 (A): C 179.030 179.030 178.428 0.602 RESID 69 (A): CA 53.600 53.600 53.862 -0.262 RESID 69 (A): CB 18.780 18.780 18.258 0.522 RESID 69 (A): H 7.340 7.340 7.863 -0.523 RESID 70 (A): N 118.670 118.670 119.893 -1.223 RESID 70 (A): HA 4.020 4.020 4.318 -0.298 RESID 70 (A): C 176.820 176.820 176.867 -0.047 RESID 70 (A): CA 53.090 53.090 52.500 0.590 RESID 70 (A): CB 19.610 19.610 20.297 -0.687 RESID 70 (A): H 8.050 8.050 7.754 0.296 RESID 71 (D): N 116.780 116.780 118.283 -1.503 RESID 71 (D): HA 5.220 5.220 5.173 0.047 RESID 71 (D): CA 52.150 52.150 51.044 1.106 RESID 71 (D): CB 40.910 40.910 43.098 -2.188 RESID 71 (D): H 8.010 8.010 7.629 0.381 RESID 72 (P): HA 4.470 4.470 4.521 -0.051 RESID 72 (P): C 177.970 177.970 176.665 1.305 RESID 72 (P): CA 64.910 64.910 64.443 0.467 RESID 72 (P): CB 31.880 31.880 32.349 -0.469 RESID 73 (N): N 114.930 114.930 114.269 0.661 RESID 73 (N): HA 4.880 4.880 4.598 0.282 RESID 73 (N): C 174.880 174.880 175.190 -0.310 RESID 73 (N): CA 52.840 52.840 53.837 -0.998 RESID 73 (N): CB 38.380 38.380 38.610 -0.230 RESID 73 (N): H 9.030 9.030 8.290 0.740 RESID 74 (N): N 118.340 118.340 113.284 5.056 RESID 74 (N): HA 4.360 4.360 4.465 -0.105 RESID 74 (N): CA 54.590 54.590 53.958 0.632 RESID 74 (N): CB 37.160 37.160 36.121 1.039 RESID 74 (N): H 8.320 8.320 8.470 -0.150 RESID 75 (T): N 113.450 113.450 113.767 -0.317 RESID 75 (T): HA 4.210 4.210 4.384 -0.174 RESID 75 (T): CA 63.410 63.410 61.951 1.459 RESID 75 (T): CB 70.540 70.540 68.806 1.734 RESID 75 (T): H 9.870 9.870 9.014 0.856 RESID 76 (G): N 111.810 111.810 108.146 3.664 RESID 76 (G): C 173.670 173.670 173.416 0.254 RESID 76 (G): CA 45.120 45.120 45.810 -0.690 RESID 76 (G): H 10.250 10.250 8.311 1.939 RESID 77 (F): N 120.560 120.560 117.621 2.939 RESID 77 (F): HA 5.150 5.150 5.071 0.079 RESID 77 (F): CA 57.180 57.180 56.037 1.143 RESID 77 (F): CB 43.500 43.500 42.751 0.749 RESID 77 (F): H 8.110 8.110 7.894 0.216 RESID 78 (I): N 116.410 116.410 116.431 -0.021 RESID 78 (I): HA 4.390 4.390 4.249 0.141 RESID 78 (I): C 174.770 174.770 173.522 1.248 RESID 78 (I): CA 59.190 59.190 59.993 -0.803 RESID 78 (I): CB 41.180 41.180 42.631 -1.451 RESID 78 (I): H 8.930 8.930 7.834 1.096 RESID 79 (D): N 125.220 125.220 123.500 1.720 RESID 79 (D): HA 4.500 4.500 4.649 -0.149 RESID 79 (D): C 176.490 176.490 176.750 -0.260 RESID 79 (D): CA 53.310 53.310 51.503 1.807 RESID 79 (D): CB 41.370 41.370 40.633 0.737 RESID 79 (D): H 8.610 8.610 8.634 -0.024 RESID 80 (Y): N 125.760 125.760 128.821 -3.061 RESID 80 (Y): HA 3.990 3.990 3.977 0.013 RESID 80 (Y): C 177.140 177.140 176.943 0.197 RESID 80 (Y): CA 61.580 61.580 62.556 -0.976 RESID 80 (Y): CB 38.890 38.890 38.820 0.070 RESID 80 (Y): H 8.460 8.460 8.330 0.130 RESID 81 (K): N 118.320 118.320 118.474 -0.154 RESID 81 (K): HA 3.900 3.900 3.995 -0.095 RESID 81 (K): C 179.090 179.090 178.515 0.575 RESID 81 (K): CA 59.580 59.580 59.675 -0.094 RESID 81 (K): CB 31.760 31.760 32.174 -0.414 RESID 81 (K): H 8.410 8.410 8.023 0.387 RESID 82 (A): N 122.050 122.050 121.514 0.536 RESID 82 (A): HA 4.130 4.130 4.139 -0.009 RESID 82 (A): C 179.740 179.740 179.165 0.575 RESID 82 (A): CA 54.520 54.520 54.688 -0.168 RESID 82 (A): CB 18.540 18.540 18.331 0.209 RESID 82 (A): H 7.770 7.770 8.073 -0.303 RESID 83 (F): N 117.810 117.810 117.255 0.555 RESID 83 (F): HA 4.290 4.290 4.418 -0.128 RESID 83 (F): C 176.460 176.460 177.694 -1.234 RESID 83 (F): CA 60.030 60.030 59.442 0.588 RESID 83 (F): CB 39.520 39.520 39.982 -0.462 RESID 83 (F): H 7.780 7.780 7.880 -0.100 RESID 84 (A): N 121.530 121.530 122.492 -0.962 RESID 84 (A): HA 3.660 3.660 4.089 -0.429 RESID 84 (A): C 179.010 179.010 178.999 0.011 RESID 84 (A): CA 55.030 55.030 54.064 0.966 RESID 84 (A): CB 18.130 18.130 17.945 0.185 RESID 84 (A): H 8.290 8.290 8.412 -0.122 RESID 85 (A): N 117.720 117.720 120.717 -2.997 RESID 85 (A): HA 4.080 4.080 4.294 -0.214 RESID 85 (A): C 179.570 179.570 178.161 1.409 RESID 85 (A): CA 54.370 54.370 53.826 0.544 RESID 85 (A): CB 18.290 18.290 18.655 -0.365 RESID 85 (A): H 7.700 7.700 8.152 -0.452 RESID 86 (M): N 116.570 116.570 116.692 -0.122 RESID 86 (M): HA 4.160 4.160 4.250 -0.090 RESID 86 (M): C 177.360 177.360 177.604 -0.244 RESID 86 (M): CA 57.380 57.380 56.910 0.470 RESID 86 (M): CB 32.720 32.720 32.762 -0.042 RESID 86 (M): H 7.560 7.560 7.401 0.160 RESID 87 (L): N 119.090 119.090 116.726 2.364 RESID 87 (L): HA 3.970 3.970 4.073 -0.103 RESID 87 (L): C 177.420 177.420 176.692 0.728 RESID 87 (L): CA 56.290 56.290 55.035 1.255 RESID 87 (L): CB 42.280 42.280 42.120 0.160 RESID 87 (L): H 7.570 7.570 7.185 0.385 RESID 88 (Y): N 117.060 117.060 113.927 3.133 RESID 88 (Y): HA 4.590 4.590 4.806 -0.216 RESID 88 (Y): C 175.870 175.870 175.222 0.648 RESID 88 (Y): CA 57.840 57.840 54.681 3.159 RESID 88 (Y): CB 38.640 38.640 38.411 0.229 RESID 88 (Y): H 7.740 7.740 7.138 0.602 RESID 89 (S): N 115.980 115.980 119.136 -3.156 RESID 89 (S): HA 4.440 4.440 4.472 -0.032 RESID 89 (S): C 174.460 174.460 174.476 -0.016 RESID 89 (S): CA 58.350 58.350 59.424 -1.074 RESID 89 (S): CB 63.990 63.990 61.793 2.197 RESID 89 (S): H 7.880 7.880 8.230 -0.350 RESID 90 (V): N 120.910 120.910 118.791 2.119 RESID 90 (V): HA 4.140 4.140 4.354 -0.214 RESID 90 (V): C 175.720 175.720 174.521 1.199 RESID 90 (V): CA 62.270 62.270 61.981 0.289 RESID 90 (V): CB 32.840 32.840 32.746 0.094 RESID 90 (V): H 8.020 8.020 8.091 -0.071 RESID 91 (D): N 123.620 123.620 123.476 0.144 RESID 91 (D): HA 4.630 4.630 4.459 0.171 RESID 91 (D): C 176.000 176.000 175.426 0.574 RESID 91 (D): CA 54.510 54.510 55.028 -0.518 RESID 91 (D): CB 41.440 41.440 40.649 0.791 RESID 91 (D): H 8.310 8.310 8.950 -0.640 RESID 92 (E): N 122.170 122.170 120.363 1.807 RESID 92 (E): HA 4.360 4.360 4.394 -0.034 RESID 92 (E): C 175.660 175.660 175.517 0.143 RESID 92 (E): CA 56.490 56.490 56.616 -0.126 RESID 92 (E): CB 32.850 32.850 30.974 1.876 RESID 92 (E): H 8.320 8.320 8.429 -0.109 N HA C CA CB H RESID 11 (S): -2.141 -0.058 0.231 -0.157 -0.543 0.140 RESID 12 (S): 1.702 -0.081 0.886 0.392 0.335 0.664 RESID 13 (G): -0.106 ----- -2.007 0.452 ----- 0.147 RESID 14 (L): -0.592 0.071 0.321 -1.637 0.809 0.140 RESID 15 (V): 9.927 -0.150 ----- 0.659 0.724 0.566 RESID 16 (P): ----- 0.007 -0.257 -2.544 -0.220 ----- RESID 17 (R): 7.932 0.000 1.811 -0.289 -0.377 0.301 RESID 18 (G): 1.604 ----- 0.540 0.339 ----- 0.621 RESID 19 (S): -1.174 0.021 0.010 0.208 -0.116 0.032 RESID 20 (H): -0.168 0.180 -0.730 -1.808 -0.538 0.189 RESID 21 (M): 6.001 -0.146 -0.571 -0.435 0.390 0.004 RESID 22 (S): 1.335 -0.146 -0.638 -0.452 0.390 0.122 RESID 23 (D): 0.322 -0.082 -0.292 -0.009 0.214 0.154 RESID 24 (E): 2.076 0.122 0.460 -0.180 0.199 0.113 RESID 25 (K): 4.001 -0.101 -1.014 0.309 -0.376 0.431 RESID 26 (T): -1.489 -0.085 -1.384 -0.950 0.435 0.291 RESID 27 (Q): -1.039 0.080 -0.150 -0.968 0.692 0.342 RESID 28 (L): 3.113 -0.205 -0.069 1.579 -0.263 0.535 RESID 29 (I): -0.221 -0.177 -0.733 -0.427 1.399 0.035 RESID 30 (E): 1.556 -0.259 1.002 0.194 0.505 0.153 RESID 31 (A): 1.674 -0.556 -0.233 0.275 -0.878 0.129 RESID 32 (F): -0.999 0.099 -0.341 -2.309 0.653 0.006 RESID 33 (Y): 4.652 -0.347 0.127 1.480 1.378 -0.544 RESID 34 (N): 2.000 -0.170 0.310 -0.326 -0.222 -0.081 RESID 35 (F): 0.303 -0.060 2.157 -0.047 -0.424 -0.044 RESID 36 (D): 3.127 0.059 -0.987 0.980 1.503 0.279 RESID 37 (G): -0.800 ----- -1.026 -0.646 ----- -0.580 RESID 38 (D): 1.923 0.259 ----- 0.613 1.747 0.167 RESID 39 (Y): 3.942 0.350 0.620 -0.632 2.177 0.114 RESID 40 (D): -0.339 0.031 -0.108 0.058 -0.387 -0.006 RESID 41 (G): -1.473 ----- -0.114 0.191 ----- -0.695 RESID 42 (F): -0.460 0.349 2.084 -0.281 -0.675 0.691 RESID 43 (V): -8.036 0.158 1.276 0.577 -1.974 0.986 RESID 44 (S): 0.153 0.112 0.360 1.124 -0.476 0.934 RESID 45 (V): -1.608 0.188 -0.091 -0.941 0.415 -0.206 RESID 46 (E): 1.633 0.128 0.270 0.110 0.149 0.413 RESID 47 (E): 1.962 -0.142 0.413 1.284 0.459 0.265 RESID 48 (F): -0.919 -0.057 -0.587 0.586 0.259 0.250 RESID 49 (R): -0.966 -0.244 -0.685 -0.394 0.310 -0.338 RESID 50 (G): -0.767 ----- -0.766 -0.215 ----- -0.389 RESID 51 (I): -0.356 -0.117 0.774 -0.375 -0.062 0.265 RESID 52 (I): -0.500 -0.051 ----- 0.699 1.610 -0.551 RESID 53 (R): 0.422 0.109 0.407 0.332 -0.987 -0.137 RESID 54 (D): 2.530 -0.154 0.662 1.750 0.164 -0.211 RESID 55 (G): -1.510 ----- -0.347 0.534 ----- 0.050 RESID 56 (L): 1.316 -0.004 ----- 1.271 0.265 0.433 RESID 57 (P): ----- 0.122 0.697 -0.553 0.202 ----- RESID 58 (M): -1.427 -0.009 1.370 1.042 0.716 -0.117 RESID 59 (T): -0.072 -0.085 -0.442 0.352 0.717 0.759 RESID 60 (E): -7.058 0.255 1.077 0.151 0.160 -0.161 RESID 61 (A): -1.120 0.047 1.222 0.515 0.251 0.024 RESID 62 (E): 2.401 0.115 1.550 2.119 0.603 -0.376 RESID 63 (I): 3.550 0.147 -0.827 2.051 0.587 0.572 RESID 64 (T): -0.131 -0.253 0.085 -0.984 0.400 -0.325 RESID 65 (E): 0.092 -0.167 -2.807 0.260 0.199 0.235 RESID 66 (F): 3.879 -0.230 0.379 2.351 -0.294 0.666 RESID 67 (F): -1.286 -0.401 0.214 1.363 -0.479 -0.048 RESID 68 (E): 1.251 -0.203 0.242 0.577 -0.003 0.147 RESID 69 (A): -1.326 -0.123 0.602 -0.262 0.522 -0.523 RESID 70 (A): -1.223 -0.298 -0.047 0.590 -0.687 0.296 RESID 71 (D): -1.503 0.047 ----- 1.106 -2.188 0.381 RESID 72 (P): ----- -0.051 1.305 0.467 -0.469 ----- RESID 73 (N): 0.661 0.282 -0.310 -0.998 -0.230 0.740 RESID 74 (N): 5.056 -0.105 ----- 0.632 1.039 -0.150 RESID 75 (T): -0.317 -0.174 ----- 1.459 1.734 0.856 RESID 76 (G): 3.664 ----- 0.254 -0.690 ----- 1.939 RESID 77 (F): 2.939 0.079 ----- 1.143 0.749 0.216 RESID 78 (I): -0.021 0.141 1.248 -0.803 -1.451 1.096 RESID 79 (D): 1.720 -0.149 -0.260 1.807 0.737 -0.024 RESID 80 (Y): -3.061 0.013 0.197 -0.976 0.070 0.130 RESID 81 (K): -0.154 -0.095 0.575 -0.094 -0.414 0.387 RESID 82 (A): 0.536 -0.009 0.575 -0.168 0.209 -0.303 RESID 83 (F): 0.555 -0.128 -1.234 0.588 -0.462 -0.100 RESID 84 (A): -0.962 -0.429 0.011 0.966 0.185 -0.122 RESID 85 (A): -2.997 -0.214 1.409 0.544 -0.365 -0.452 RESID 86 (M): -0.122 -0.090 -0.244 0.470 -0.042 0.160 RESID 87 (L): 2.364 -0.103 0.728 1.255 0.160 0.385 RESID 88 (Y): 3.133 -0.216 0.648 3.159 0.229 0.602 RESID 89 (S): -3.156 -0.032 -0.016 -1.074 2.197 -0.350 RESID 90 (V): 2.119 -0.214 1.199 0.289 0.094 -0.071 RESID 91 (D): 0.144 0.171 0.574 -0.518 0.791 -0.640 RESID 92 (E): 1.807 -0.034 0.143 -0.126 1.876 -0.109 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 79 Average Difference: -0.626 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 89 Average Difference: 0.035 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 75 Average Difference: -0.178 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 82 Average Difference: -0.219 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 75 Average Difference: -0.213 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 79 Average Difference: -0.151 +/- 0.442 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.080 0.960 RESID 11 (S): N 116.840 116.840 117.088 -0.248 RESID 11 (S): HA 4.430 4.430 4.585 -0.155 RESID 11 (S): C 174.630 174.630 174.349 0.281 RESID 11 (S): CA 58.350 58.350 58.605 -0.256 RESID 11 (S): CB 64.120 64.120 62.046 2.074 RESID 11 (S): H 8.360 8.360 8.259 0.101 RESID 12 (S): N 118.030 118.030 120.396 -2.366 RESID 12 (S): HA 4.440 4.440 4.633 -0.193 RESID 12 (S): C 174.880 174.880 174.043 0.837 RESID 12 (S): CA 58.680 58.680 57.851 0.829 RESID 12 (S): CB 63.890 63.890 63.403 0.487 RESID 12 (S): H 8.490 8.490 8.207 0.283 RESID 13 (G): N 110.450 110.450 109.708 0.742 RESID 13 (G): C 173.790 173.790 172.828 0.962 RESID 13 (G): CA 45.460 45.460 45.528 -0.068 RESID 13 (G): H 8.390 8.390 7.322 1.068 RESID 14 (L): N 121.310 121.310 118.978 2.332 RESID 14 (L): HA 4.340 4.340 4.128 0.212 RESID 14 (L): C 176.930 176.930 175.370 1.560 RESID 14 (L): CA 55.200 55.200 55.611 -0.411 RESID 14 (L): CB 42.600 42.600 41.847 0.753 RESID 14 (L): H 8.020 8.020 8.062 -0.042 RESID 15 (V): N 121.550 121.550 117.829 3.721 RESID 15 (V): HA 4.370 4.370 4.305 0.065 RESID 15 (V): CA 59.720 59.720 60.451 -0.731 RESID 15 (V): CB 32.770 32.770 32.875 -0.105 RESID 15 (V): H 8.030 8.030 7.559 0.471 RESID 16 (P): HA 4.370 4.370 4.381 -0.011 RESID 16 (P): C 176.720 176.720 176.345 0.375 RESID 16 (P): CA 62.650 62.650 63.036 -0.386 RESID 16 (P): CB 32.240 32.240 32.241 -0.001 RESID 17 (R): N 121.890 121.890 122.499 -0.609 RESID 17 (R): HA 4.280 4.280 4.078 0.202 RESID 17 (R): C 176.940 176.940 176.607 0.333 RESID 17 (R): CA 56.360 56.360 56.221 0.139 RESID 17 (R): CB 31.050 31.050 29.947 1.103 RESID 17 (R): H 8.450 8.450 8.370 0.080 RESID 18 (G): N 110.160 110.160 110.295 -0.135 RESID 18 (G): C 174.110 174.110 175.026 -0.916 RESID 18 (G): CA 45.390 45.390 44.473 0.917 RESID 18 (G): H 8.480 8.480 8.105 0.375 RESID 19 (S): N 115.500 115.500 115.409 0.091 RESID 19 (S): HA 4.400 4.400 4.139 0.261 RESID 19 (S): C 174.380 174.380 175.809 -1.429 RESID 19 (S): CA 58.610 58.610 60.432 -1.822 RESID 19 (S): CB 63.830 63.830 63.082 0.748 RESID 19 (S): H 8.210 8.210 8.247 -0.037 RESID 20 (H): N 120.770 120.770 118.202 2.568 RESID 20 (H): HA 4.610 4.610 4.138 0.472 RESID 20 (H): C 174.870 174.870 174.827 0.043 RESID 20 (H): CA 56.130 56.130 57.210 -1.080 RESID 20 (H): CB 29.710 29.710 29.450 0.260 RESID 20 (H): H 8.590 8.590 8.161 0.429 RESID 21 (M): N 121.440 121.440 118.998 2.442 RESID 21 (M): HA 4.470 4.470 4.334 0.136 RESID 21 (M): C 176.030 176.030 175.757 0.273 RESID 21 (M): CA 55.490 55.490 55.807 -0.317 RESID 21 (M): CB 33.170 33.170 32.939 0.231 RESID 21 (M): H 8.310 8.310 8.415 -0.105 RESID 22 (S): N 116.860 116.860 119.604 -2.744 RESID 22 (S): HA 4.430 4.430 4.515 -0.085 RESID 22 (S): C 174.630 174.630 174.908 -0.278 RESID 22 (S): CA 58.410 58.410 58.137 0.273 RESID 22 (S): CB 64.030 64.030 62.984 1.046 RESID 22 (S): H 8.340 8.340 8.650 -0.310 RESID 23 (D): N 122.660 122.660 121.846 0.814 RESID 23 (D): HA 4.550 4.550 4.531 0.019 RESID 23 (D): C 176.860 176.860 177.855 -0.995 RESID 23 (D): CA 55.330 55.330 56.041 -0.711 RESID 23 (D): CB 41.000 41.000 40.294 0.706 RESID 23 (D): H 8.540 8.540 8.537 0.003 RESID 24 (E): N 120.400 120.400 119.208 1.192 RESID 24 (E): HA 4.140 4.140 4.093 0.047 RESID 24 (E): C 177.540 177.540 177.120 0.420 RESID 24 (E): CA 58.360 58.360 58.342 0.018 RESID 24 (E): CB 29.750 29.750 29.401 0.349 RESID 24 (E): H 8.610 8.610 8.253 0.357 RESID 25 (K): N 120.390 120.390 117.182 3.208 RESID 25 (K): HA 4.190 4.190 4.295 -0.105 RESID 25 (K): C 177.490 177.490 178.553 -1.063 RESID 25 (K): CA 58.110 58.110 58.184 -0.075 RESID 25 (K): CB 32.490 32.490 33.057 -0.567 RESID 25 (K): H 8.210 8.210 7.427 0.783 RESID 26 (T): N 114.880 114.880 116.012 -1.132 RESID 26 (T): HA 4.040 4.040 4.077 -0.037 RESID 26 (T): C 175.430 175.430 176.996 -1.566 RESID 26 (T): CA 64.620 64.620 65.745 -1.125 RESID 26 (T): CB 69.110 69.110 68.568 0.542 RESID 26 (T): H 8.080 8.080 7.479 0.601 RESID 27 (Q): N 120.940 120.940 120.465 0.475 RESID 27 (Q): HA 4.190 4.190 4.101 0.089 RESID 27 (Q): C 177.280 177.280 177.660 -0.380 RESID 27 (Q): CA 57.550 57.550 58.097 -0.547 RESID 27 (Q): CB 29.090 29.090 27.866 1.224 RESID 27 (Q): H 8.240 8.240 7.956 0.284 RESID 28 (L): N 121.860 121.860 119.000 2.860 RESID 28 (L): HA 4.170 4.170 4.416 -0.246 RESID 28 (L): C 177.750 177.750 177.833 -0.083 RESID 28 (L): CA 57.080 57.080 55.447 1.633 RESID 28 (L): CB 42.270 42.270 42.605 -0.335 RESID 28 (L): H 7.950 7.950 7.469 0.481 RESID 29 (I): N 119.260 119.260 119.509 -0.249 RESID 29 (I): HA 3.900 3.900 3.864 0.036 RESID 29 (I): C 177.140 177.140 177.808 -0.668 RESID 29 (I): CA 63.300 63.300 63.670 -0.370 RESID 29 (I): CB 38.280 38.280 36.790 1.490 RESID 29 (I): H 7.950 7.950 7.771 0.179 RESID 30 (E): N 120.500 120.500 118.709 1.791 RESID 30 (E): HA 4.050 4.050 4.304 -0.254 RESID 30 (E): C 177.560 177.560 176.721 0.839 RESID 30 (E): CA 58.090 58.090 57.813 0.277 RESID 30 (E): CB 29.590 29.590 28.850 0.740 RESID 30 (E): H 8.220 8.220 8.100 0.120 RESID 31 (A): N 121.550 121.550 120.885 0.665 RESID 31 (A): HA 4.150 4.150 4.445 -0.295 RESID 31 (A): C 178.550 178.550 178.799 -0.249 RESID 31 (A): CA 53.800 53.800 53.780 0.020 RESID 31 (A): CB 18.630 18.630 19.483 -0.853 RESID 31 (A): H 7.890 7.890 8.001 -0.111 RESID 32 (F): N 117.240 117.240 118.572 -1.332 RESID 32 (F): HA 4.300 4.300 4.253 0.047 RESID 32 (F): C 176.210 176.210 176.949 -0.739 RESID 32 (F): CA 59.340 59.340 60.858 -1.518 RESID 32 (F): CB 39.750 39.750 38.849 0.901 RESID 32 (F): H 7.930 7.930 8.043 -0.113 RESID 33 (Y): N 119.050 119.050 116.599 2.451 RESID 33 (Y): HA 4.330 4.330 4.561 -0.231 RESID 33 (Y): C 175.680 175.680 175.556 0.124 RESID 33 (Y): CA 58.920 58.920 58.410 0.509 RESID 33 (Y): CB 38.540 38.540 37.287 1.253 RESID 33 (Y): H 7.950 7.950 8.389 -0.439 RESID 34 (N): N 118.390 118.390 118.343 0.047 RESID 34 (N): HA 4.630 4.630 4.880 -0.250 RESID 34 (N): C 174.810 174.810 174.003 0.807 RESID 34 (N): CA 53.150 53.150 53.659 -0.509 RESID 34 (N): CB 38.980 38.980 39.903 -0.923 RESID 34 (N): H 7.960 7.960 7.988 -0.028 RESID 35 (F): N 120.670 120.670 118.300 2.370 RESID 35 (F): HA 4.450 4.450 4.566 -0.116 RESID 35 (F): C 175.310 175.310 173.692 1.618 RESID 35 (F): CA 58.320 58.320 58.587 -0.267 RESID 35 (F): CB 39.420 39.420 39.894 -0.474 RESID 35 (F): H 7.830 7.830 7.686 0.144 RESID 36 (D): N 122.400 122.400 121.203 1.197 RESID 36 (D): HA 4.590 4.590 4.532 0.058 RESID 36 (D): C 176.150 176.150 175.546 0.604 RESID 36 (D): CA 54.070 54.070 54.233 -0.163 RESID 36 (D): CB 41.320 41.320 41.102 0.218 RESID 36 (D): H 8.180 8.180 8.051 0.129 RESID 37 (G): N 108.560 108.560 107.403 1.157 RESID 37 (G): C 173.660 173.660 173.463 0.197 RESID 37 (G): CA 45.610 45.610 45.615 -0.005 RESID 37 (G): H 7.680 7.680 7.978 -0.298 RESID 38 (D): N 120.010 120.010 120.090 -0.080 RESID 38 (D): HA 4.600 4.600 4.668 -0.068 RESID 38 (D): CA 54.260 54.260 53.289 0.970 RESID 38 (D): CB 41.450 41.450 41.111 0.339 RESID 38 (D): H 8.220 8.220 8.062 0.158 RESID 39 (Y): N 121.030 121.030 118.803 2.227 RESID 39 (Y): HA 4.390 4.390 3.945 0.445 RESID 39 (Y): C 175.290 175.290 175.433 -0.143 RESID 39 (Y): CA 58.200 58.200 58.797 -0.597 RESID 39 (Y): CB 39.170 39.170 37.999 1.171 RESID 39 (Y): H 8.090 8.090 7.478 0.612 RESID 40 (D): N 122.020 122.020 117.112 4.908 RESID 40 (D): HA 4.600 4.600 4.489 0.111 RESID 40 (D): C 175.970 175.970 175.374 0.596 RESID 40 (D): CA 54.220 54.220 54.831 -0.611 RESID 40 (D): CB 41.520 41.520 41.357 0.163 RESID 40 (D): H 8.200 8.200 8.477 -0.277 RESID 41 (G): N 108.330 108.330 106.010 2.320 RESID 41 (G): C 173.000 173.000 173.081 -0.081 RESID 41 (G): CA 45.420 45.420 44.721 0.699 RESID 41 (G): H 7.830 7.830 8.324 -0.494 RESID 42 (F): N 118.600 118.600 120.007 -1.407 RESID 42 (F): HA 5.260 5.260 4.844 0.416 RESID 42 (F): C 175.660 175.660 174.113 1.547 RESID 42 (F): CA 57.160 57.160 57.615 -0.455 RESID 42 (F): CB 41.170 41.170 42.245 -1.075 RESID 42 (F): H 8.150 8.150 7.618 0.532 RESID 43 (V): N 119.180 119.180 125.051 -5.871 RESID 43 (V): HA 4.670 4.670 4.600 0.070 RESID 43 (V): C 175.110 175.110 174.741 0.369 RESID 43 (V): CA 60.620 60.620 60.048 0.572 RESID 43 (V): CB 32.880 32.880 34.685 -1.805 RESID 43 (V): H 9.070 9.070 8.739 0.331 RESID 44 (S): N 121.380 121.380 123.816 -2.436 RESID 44 (S): HA 4.570 4.570 4.406 0.164 RESID 44 (S): C 175.660 175.660 175.454 0.206 RESID 44 (S): CA 57.720 57.720 58.180 -0.460 RESID 44 (S): CB 63.690 63.690 63.327 0.363 RESID 44 (S): H 9.140 9.140 8.831 0.309 RESID 45 (V): N 122.720 122.720 122.925 -0.205 RESID 45 (V): HA 3.500 3.500 3.381 0.119 RESID 45 (V): C 177.240 177.240 177.208 0.032 RESID 45 (V): CA 66.270 66.270 66.259 0.011 RESID 45 (V): CB 31.450 31.450 30.576 0.874 RESID 45 (V): H 8.140 8.140 8.285 -0.145 RESID 46 (E): N 118.990 118.990 119.341 -0.351 RESID 46 (E): HA 3.980 3.980 3.758 0.222 RESID 46 (E): C 179.460 179.460 178.634 0.826 RESID 46 (E): CA 59.560 59.560 59.778 -0.218 RESID 46 (E): CB 29.160 29.160 28.582 0.578 RESID 46 (E): H 8.230 8.230 7.226 1.004 RESID 47 (E): N 120.120 120.120 119.848 0.272 RESID 47 (E): HA 4.080 4.080 4.075 0.005 RESID 47 (E): C 179.170 179.170 178.972 0.198 RESID 47 (E): CA 58.890 58.890 58.903 -0.013 RESID 47 (E): CB 29.820 29.820 29.492 0.328 RESID 47 (E): H 7.880 7.880 8.191 -0.311 RESID 48 (F): N 120.830 120.830 118.641 2.189 RESID 48 (F): HA 4.190 4.190 4.214 -0.024 RESID 48 (F): C 176.920 176.920 177.655 -0.735 RESID 48 (F): CA 60.870 60.870 61.122 -0.252 RESID 48 (F): CB 39.260 39.260 38.985 0.275 RESID 48 (F): H 8.600 8.600 8.032 0.568 RESID 49 (R): N 118.470 118.470 119.522 -1.052 RESID 49 (R): HA 3.860 3.860 4.170 -0.310 RESID 49 (R): C 178.090 178.090 178.754 -0.664 RESID 49 (R): CA 60.070 60.070 60.148 -0.078 RESID 49 (R): CB 30.140 30.140 29.877 0.263 RESID 49 (R): H 8.650 8.650 7.820 0.830 RESID 50 (G): N 105.080 105.080 106.044 -0.964 RESID 50 (G): C 175.090 175.090 175.874 -0.784 RESID 50 (G): CA 46.680 46.680 46.988 -0.308 RESID 50 (G): H 7.620 7.620 7.874 -0.254 RESID 51 (I): N 121.440 121.440 121.742 -0.302 RESID 51 (I): HA 3.830 3.830 3.892 -0.062 RESID 51 (I): C 178.300 178.300 177.499 0.801 RESID 51 (I): CA 63.840 63.840 64.241 -0.401 RESID 51 (I): CB 38.310 38.310 38.229 0.081 RESID 51 (I): H 7.470 7.470 7.125 0.345 RESID 52 (I): N 118.930 118.930 119.008 -0.078 RESID 52 (I): HA 3.740 3.740 3.755 -0.015 RESID 52 (I): CA 63.760 63.760 63.020 0.740 RESID 52 (I): CB 38.030 38.030 36.717 1.313 RESID 52 (I): H 7.790 7.790 8.252 -0.462 RESID 53 (R): N 120.140 120.140 119.663 0.477 RESID 53 (R): HA 4.090 4.090 3.950 0.140 RESID 53 (R): C 177.380 177.380 176.839 0.541 RESID 53 (R): CA 60.110 60.110 59.263 0.847 RESID 53 (R): CB 29.580 29.580 30.626 -1.046 RESID 53 (R): H 7.930 7.930 8.220 -0.290 RESID 54 (D): N 117.500 117.500 115.431 2.069 RESID 54 (D): HA 4.600 4.600 4.810 -0.210 RESID 54 (D): C 176.930 176.930 176.163 0.767 RESID 54 (D): CA 55.540 55.540 54.120 1.420 RESID 54 (D): CB 41.100 41.100 41.074 0.026 RESID 54 (D): H 7.870 7.870 8.148 -0.278 RESID 55 (G): N 106.370 106.370 108.133 -1.763 RESID 55 (G): C 173.460 173.460 173.828 -0.368 RESID 55 (G): CA 46.000 46.000 45.584 0.416 RESID 55 (G): H 7.880 7.880 7.785 0.095 RESID 56 (L): N 122.630 122.630 121.495 1.135 RESID 56 (L): HA 4.770 4.770 4.754 0.016 RESID 56 (L): CA 52.490 52.490 51.578 0.912 RESID 56 (L): CB 43.120 43.120 42.683 0.437 RESID 56 (L): H 8.220 8.220 7.740 0.480 RESID 57 (P): HA 4.580 4.580 4.496 0.084 RESID 57 (P): C 176.150 176.150 175.800 0.350 RESID 57 (P): CA 62.420 62.420 63.233 -0.813 RESID 57 (P): CB 30.740 30.740 31.553 -0.813 RESID 58 (M): N 121.810 121.810 124.413 -2.603 RESID 58 (M): HA 4.630 4.630 4.565 0.065 RESID 58 (M): C 176.150 176.150 174.395 1.755 RESID 58 (M): CA 55.560 55.560 54.251 1.309 RESID 58 (M): CB 36.820 36.820 36.720 0.100 RESID 58 (M): H 7.690 7.690 8.103 -0.413 RESID 59 (T): N 114.180 114.180 114.493 -0.313 RESID 59 (T): HA 4.450 4.450 4.424 0.026 RESID 59 (T): C 175.170 175.170 175.871 -0.701 RESID 59 (T): CA 60.780 60.780 61.059 -0.279 RESID 59 (T): CB 71.060 71.060 69.334 1.726 RESID 59 (T): H 8.940 8.940 8.254 0.686 RESID 60 (E): N 120.620 120.620 125.332 -4.712 RESID 60 (E): HA 4.010 4.010 3.727 0.283 RESID 60 (E): C 179.010 179.010 178.025 0.985 RESID 60 (E): CA 59.820 59.820 59.710 0.110 RESID 60 (E): CB 29.050 29.050 28.653 0.397 RESID 60 (E): H 8.850 8.850 8.921 -0.071 RESID 61 (A): N 121.080 121.080 122.379 -1.299 RESID 61 (A): HA 4.140 4.140 3.972 0.168 RESID 61 (A): C 180.350 180.350 180.064 0.286 RESID 61 (A): CA 55.090 55.090 55.260 -0.170 RESID 61 (A): CB 18.210 18.210 17.814 0.395 RESID 61 (A): H 8.370 8.370 8.428 -0.058 RESID 62 (E): N 118.890 118.890 118.709 0.181 RESID 62 (E): HA 4.000 4.000 3.513 0.487 RESID 62 (E): C 179.690 179.690 178.560 1.130 RESID 62 (E): CA 58.990 58.990 58.439 0.551 RESID 62 (E): CB 30.310 30.310 28.394 1.916 RESID 62 (E): H 7.680 7.680 7.775 -0.095 RESID 63 (I): N 122.340 122.340 119.817 2.523 RESID 63 (I): HA 3.570 3.570 3.273 0.297 RESID 63 (I): C 177.260 177.260 178.354 -1.094 RESID 63 (I): CA 65.890 65.890 64.679 1.211 RESID 63 (I): CB 37.980 37.980 37.028 0.952 RESID 63 (I): H 8.420 8.420 7.659 0.761 RESID 64 (T): N 116.970 116.970 116.225 0.745 RESID 64 (T): HA 3.940 3.940 4.051 -0.111 RESID 64 (T): C 176.520 176.520 177.081 -0.561 RESID 64 (T): CA 67.060 67.060 67.274 -0.214 RESID 64 (T): CB 68.750 68.750 68.353 0.397 RESID 64 (T): H 8.310 8.310 8.588 -0.278 RESID 65 (E): N 120.760 120.760 119.468 1.292 RESID 65 (E): HA 4.030 4.030 4.216 -0.186 RESID 65 (E): C 175.830 175.830 178.989 -3.159 RESID 65 (E): CA 59.500 59.500 58.988 0.512 RESID 65 (E): CB 29.770 29.770 29.416 0.354 RESID 65 (E): H 7.970 7.970 8.709 -0.739 RESID 66 (F): N 120.940 120.940 118.672 2.268 RESID 66 (F): HA 4.240 4.240 4.382 -0.142 RESID 66 (F): C 177.330 177.330 177.077 0.253 RESID 66 (F): CA 61.200 61.200 57.946 3.255 RESID 66 (F): CB 38.530 38.530 38.703 -0.173 RESID 66 (F): H 8.100 8.100 7.984 0.116 RESID 67 (F): N 118.110 118.110 119.322 -1.212 RESID 67 (F): HA 3.950 3.950 4.363 -0.413 RESID 67 (F): C 178.090 178.090 177.516 0.574 RESID 67 (F): CA 61.200 61.200 59.414 1.786 RESID 67 (F): CB 38.250 38.250 38.941 -0.691 RESID 67 (F): H 8.380 8.380 8.561 -0.181 RESID 68 (E): N 119.650 119.650 117.649 2.001 RESID 68 (E): HA 4.010 4.010 4.718 -0.708 RESID 68 (E): C 177.910 177.910 177.023 0.887 RESID 68 (E): CA 59.240 59.240 57.451 1.789 RESID 68 (E): CB 29.370 29.370 29.703 -0.334 RESID 68 (E): H 8.230 8.230 8.096 0.134 RESID 69 (A): N 119.090 119.090 120.924 -1.834 RESID 69 (A): HA 4.180 4.180 4.275 -0.095 RESID 69 (A): C 179.030 179.030 178.267 0.763 RESID 69 (A): CA 53.600 53.600 53.552 0.048 RESID 69 (A): CB 18.780 18.780 18.767 0.013 RESID 69 (A): H 7.340 7.340 7.683 -0.343 RESID 70 (A): N 118.670 118.670 120.648 -1.978 RESID 70 (A): HA 4.020 4.020 4.381 -0.361 RESID 70 (A): C 176.820 176.820 177.058 -0.238 RESID 70 (A): CA 53.090 53.090 52.750 0.340 RESID 70 (A): CB 19.610 19.610 20.194 -0.584 RESID 70 (A): H 8.050 8.050 7.913 0.137 RESID 71 (D): N 116.780 116.780 117.109 -0.329 RESID 71 (D): HA 5.220 5.220 5.111 0.109 RESID 71 (D): CA 52.150 52.150 50.468 1.682 RESID 71 (D): CB 40.910 40.910 41.269 -0.359 RESID 71 (D): H 8.010 8.010 7.667 0.343 RESID 72 (P): HA 4.470 4.470 4.329 0.141 RESID 72 (P): C 177.970 177.970 177.448 0.522 RESID 72 (P): CA 64.910 64.910 64.640 0.270 RESID 72 (P): CB 31.880 31.880 32.298 -0.418 RESID 73 (N): N 114.930 114.930 117.287 -2.357 RESID 73 (N): HA 4.880 4.880 4.570 0.310 RESID 73 (N): C 174.880 174.880 174.850 0.030 RESID 73 (N): CA 52.840 52.840 53.940 -1.099 RESID 73 (N): CB 38.380 38.380 38.213 0.167 RESID 73 (N): H 9.030 9.030 8.487 0.543 RESID 74 (N): N 118.340 118.340 112.151 6.189 RESID 74 (N): HA 4.360 4.360 4.938 -0.578 RESID 74 (N): CA 54.590 54.590 53.954 0.636 RESID 74 (N): CB 37.160 37.160 36.975 0.185 RESID 74 (N): H 8.320 8.320 8.520 -0.200 RESID 75 (T): N 113.450 113.450 113.474 -0.024 RESID 75 (T): HA 4.210 4.210 4.221 -0.011 RESID 75 (T): CA 63.410 63.410 63.449 -0.039 RESID 75 (T): CB 70.540 70.540 69.166 1.374 RESID 75 (T): H 9.870 9.870 7.902 1.968 RESID 76 (G): N 111.810 111.810 108.134 3.676 RESID 76 (G): C 173.670 173.670 173.055 0.615 RESID 76 (G): CA 45.120 45.120 44.710 0.410 RESID 76 (G): H 10.250 10.250 7.817 2.433 RESID 77 (F): N 120.560 120.560 118.859 1.701 RESID 77 (F): HA 5.150 5.150 4.971 0.179 RESID 77 (F): CA 57.180 57.180 57.115 0.065 RESID 77 (F): CB 43.500 43.500 42.127 1.373 RESID 77 (F): H 8.110 8.110 7.595 0.515 RESID 78 (I): N 116.410 116.410 123.226 -6.816 RESID 78 (I): HA 4.390 4.390 4.381 0.009 RESID 78 (I): C 174.770 174.770 175.274 -0.504 RESID 78 (I): CA 59.190 59.190 60.141 -0.951 RESID 78 (I): CB 41.180 41.180 40.130 1.050 RESID 78 (I): H 8.930 8.930 8.029 0.901 RESID 79 (D): N 125.220 125.220 127.038 -1.818 RESID 79 (D): HA 4.500 4.500 5.131 -0.631 RESID 79 (D): C 176.490 176.490 176.644 -0.154 RESID 79 (D): CA 53.310 53.310 53.433 -0.123 RESID 79 (D): CB 41.370 41.370 40.215 1.155 RESID 79 (D): H 8.610 8.610 8.722 -0.112 RESID 80 (Y): N 125.760 125.760 128.009 -2.249 RESID 80 (Y): HA 3.990 3.990 4.030 -0.040 RESID 80 (Y): C 177.140 177.140 176.567 0.573 RESID 80 (Y): CA 61.580 61.580 62.718 -1.139 RESID 80 (Y): CB 38.890 38.890 38.584 0.305 RESID 80 (Y): H 8.460 8.460 8.063 0.397 RESID 81 (K): N 118.320 118.320 118.101 0.219 RESID 81 (K): HA 3.900 3.900 3.947 -0.047 RESID 81 (K): C 179.090 179.090 178.601 0.489 RESID 81 (K): CA 59.580 59.580 59.458 0.122 RESID 81 (K): CB 31.760 31.760 31.541 0.219 RESID 81 (K): H 8.410 8.410 8.228 0.182 RESID 82 (A): N 122.050 122.050 121.525 0.525 RESID 82 (A): HA 4.130 4.130 4.191 -0.061 RESID 82 (A): C 179.740 179.740 179.569 0.171 RESID 82 (A): CA 54.520 54.520 54.697 -0.177 RESID 82 (A): CB 18.540 18.540 18.316 0.225 RESID 82 (A): H 7.770 7.770 8.014 -0.244 RESID 83 (F): N 117.810 117.810 117.039 0.771 RESID 83 (F): HA 4.290 4.290 4.447 -0.157 RESID 83 (F): C 176.460 176.460 176.990 -0.530 RESID 83 (F): CA 60.030 60.030 60.066 -0.036 RESID 83 (F): CB 39.520 39.520 40.133 -0.613 RESID 83 (F): H 7.780 7.780 7.804 -0.024 RESID 84 (A): N 121.530 121.530 122.222 -0.692 RESID 84 (A): HA 3.660 3.660 4.160 -0.500 RESID 84 (A): C 179.010 179.010 178.986 0.024 RESID 84 (A): CA 55.030 55.030 54.036 0.994 RESID 84 (A): CB 18.130 18.130 18.127 0.003 RESID 84 (A): H 8.290 8.290 8.400 -0.110 RESID 85 (A): N 117.720 117.720 121.555 -3.835 RESID 85 (A): HA 4.080 4.080 4.250 -0.170 RESID 85 (A): C 179.570 179.570 178.578 0.992 RESID 85 (A): CA 54.370 54.370 54.489 -0.119 RESID 85 (A): CB 18.290 18.290 18.510 -0.220 RESID 85 (A): H 7.700 7.700 8.604 -0.904 RESID 86 (M): N 116.570 116.570 114.714 1.856 RESID 86 (M): HA 4.160 4.160 4.139 0.021 RESID 86 (M): C 177.360 177.360 176.938 0.422 RESID 86 (M): CA 57.380 57.380 56.837 0.543 RESID 86 (M): CB 32.720 32.720 32.439 0.281 RESID 86 (M): H 7.560 7.560 7.590 -0.030 RESID 87 (L): N 119.090 119.090 115.561 3.529 RESID 87 (L): HA 3.970 3.970 4.073 -0.103 RESID 87 (L): C 177.420 177.420 177.087 0.333 RESID 87 (L): CA 56.290 56.290 55.132 1.158 RESID 87 (L): CB 42.280 42.280 41.881 0.399 RESID 87 (L): H 7.570 7.570 7.197 0.373 RESID 88 (Y): N 117.060 117.060 116.010 1.050 RESID 88 (Y): HA 4.590 4.590 4.725 -0.135 RESID 88 (Y): C 175.870 175.870 174.900 0.970 RESID 88 (Y): CA 57.840 57.840 54.976 2.864 RESID 88 (Y): CB 38.640 38.640 37.749 0.891 RESID 88 (Y): H 7.740 7.740 7.228 0.512 RESID 89 (S): N 115.980 115.980 118.609 -2.629 RESID 89 (S): HA 4.440 4.440 4.567 -0.127 RESID 89 (S): C 174.460 174.460 174.402 0.058 RESID 89 (S): CA 58.350 58.350 59.184 -0.834 RESID 89 (S): CB 63.990 63.990 62.090 1.900 RESID 89 (S): H 7.880 7.880 8.216 -0.336 RESID 90 (V): N 120.910 120.910 124.121 -3.211 RESID 90 (V): HA 4.140 4.140 4.135 0.005 RESID 90 (V): C 175.720 175.720 175.387 0.333 RESID 90 (V): CA 62.270 62.270 61.771 0.499 RESID 90 (V): CB 32.840 32.840 32.526 0.314 RESID 90 (V): H 8.020 8.020 7.744 0.276 RESID 91 (D): N 123.620 123.620 122.910 0.710 RESID 91 (D): HA 4.630 4.630 4.564 0.066 RESID 91 (D): C 176.000 176.000 176.349 -0.349 RESID 91 (D): CA 54.510 54.510 54.228 0.282 RESID 91 (D): CB 41.440 41.440 42.283 -0.843 RESID 91 (D): H 8.310 8.310 8.090 0.220 RESID 92 (E): N 122.170 122.170 120.769 1.401 RESID 92 (E): HA 4.360 4.360 4.265 0.095 RESID 92 (E): C 175.660 175.660 176.429 -0.769 RESID 92 (E): CA 56.490 56.490 56.837 -0.347 RESID 92 (E): CB 32.850 32.850 29.953 2.897 RESID 92 (E): H 8.320 8.320 8.402 -0.082 N HA C CA CB H RESID 11 (S): -0.248 -0.155 0.281 -0.256 2.074 0.101 RESID 12 (S): -2.366 -0.193 0.837 0.829 0.487 0.283 RESID 13 (G): 0.742 ----- 0.962 -0.068 ----- 1.068 RESID 14 (L): 2.332 0.212 1.560 -0.411 0.753 -0.042 RESID 15 (V): 3.721 0.065 ----- -0.731 -0.105 0.471 RESID 16 (P): ----- -0.011 0.375 -0.386 -0.001 ----- RESID 17 (R): -0.609 0.202 0.333 0.139 1.103 0.080 RESID 18 (G): -0.135 ----- -0.916 0.917 ----- 0.375 RESID 19 (S): 0.091 0.261 -1.429 -1.822 0.748 -0.037 RESID 20 (H): 2.568 0.472 0.043 -1.080 0.260 0.429 RESID 21 (M): 2.442 0.136 0.273 -0.317 0.231 -0.105 RESID 22 (S): -2.744 -0.085 -0.278 0.273 1.046 -0.310 RESID 23 (D): 0.814 0.019 -0.995 -0.711 0.706 0.003 RESID 24 (E): 1.192 0.047 0.420 0.018 0.349 0.357 RESID 25 (K): 3.208 -0.105 -1.063 -0.075 -0.567 0.783 RESID 26 (T): -1.132 -0.037 -1.566 -1.125 0.542 0.601 RESID 27 (Q): 0.475 0.089 -0.380 -0.547 1.224 0.284 RESID 28 (L): 2.860 -0.246 -0.083 1.633 -0.335 0.481 RESID 29 (I): -0.249 0.036 -0.668 -0.370 1.490 0.179 RESID 30 (E): 1.791 -0.254 0.839 0.277 0.740 0.120 RESID 31 (A): 0.665 -0.295 -0.249 0.020 -0.853 -0.111 RESID 32 (F): -1.332 0.047 -0.739 -1.518 0.901 -0.113 RESID 33 (Y): 2.451 -0.231 0.124 0.509 1.253 -0.439 RESID 34 (N): 0.047 -0.250 0.807 -0.509 -0.923 -0.028 RESID 35 (F): 2.370 -0.116 1.618 -0.267 -0.474 0.144 RESID 36 (D): 1.197 0.058 0.604 -0.163 0.218 0.129 RESID 37 (G): 1.157 ----- 0.197 -0.005 ----- -0.298 RESID 38 (D): -0.080 -0.068 ----- 0.970 0.339 0.158 RESID 39 (Y): 2.227 0.445 -0.143 -0.597 1.171 0.612 RESID 40 (D): 4.908 0.111 0.596 -0.611 0.163 -0.277 RESID 41 (G): 2.320 ----- -0.081 0.699 ----- -0.494 RESID 42 (F): -1.407 0.416 1.547 -0.455 -1.075 0.532 RESID 43 (V): -5.871 0.070 0.369 0.572 -1.805 0.331 RESID 44 (S): -2.436 0.164 0.206 -0.460 0.363 0.309 RESID 45 (V): -0.205 0.119 0.032 0.011 0.874 -0.145 RESID 46 (E): -0.351 0.222 0.826 -0.218 0.578 1.004 RESID 47 (E): 0.272 0.005 0.198 -0.013 0.328 -0.311 RESID 48 (F): 2.189 -0.024 -0.735 -0.252 0.275 0.568 RESID 49 (R): -1.052 -0.310 -0.664 -0.078 0.263 0.830 RESID 50 (G): -0.964 ----- -0.784 -0.308 ----- -0.254 RESID 51 (I): -0.302 -0.062 0.801 -0.401 0.081 0.345 RESID 52 (I): -0.078 -0.015 ----- 0.740 1.313 -0.462 RESID 53 (R): 0.477 0.140 0.541 0.847 -1.046 -0.290 RESID 54 (D): 2.069 -0.210 0.767 1.420 0.026 -0.278 RESID 55 (G): -1.763 ----- -0.368 0.416 ----- 0.095 RESID 56 (L): 1.135 0.016 ----- 0.912 0.437 0.480 RESID 57 (P): ----- 0.084 0.350 -0.813 -0.813 ----- RESID 58 (M): -2.603 0.065 1.755 1.309 0.100 -0.413 RESID 59 (T): -0.313 0.026 -0.701 -0.279 1.726 0.686 RESID 60 (E): -4.712 0.283 0.985 0.110 0.397 -0.071 RESID 61 (A): -1.299 0.168 0.286 -0.170 0.395 -0.058 RESID 62 (E): 0.181 0.487 1.130 0.551 1.916 -0.095 RESID 63 (I): 2.523 0.297 -1.094 1.211 0.952 0.761 RESID 64 (T): 0.745 -0.111 -0.561 -0.214 0.397 -0.278 RESID 65 (E): 1.292 -0.186 -3.159 0.512 0.354 -0.739 RESID 66 (F): 2.268 -0.142 0.253 3.255 -0.173 0.116 RESID 67 (F): -1.212 -0.413 0.574 1.786 -0.691 -0.181 RESID 68 (E): 2.001 -0.708 0.887 1.789 -0.334 0.134 RESID 69 (A): -1.834 -0.095 0.763 0.048 0.013 -0.343 RESID 70 (A): -1.978 -0.361 -0.238 0.340 -0.584 0.137 RESID 71 (D): -0.329 0.109 ----- 1.682 -0.359 0.343 RESID 72 (P): ----- 0.141 0.522 0.270 -0.418 ----- RESID 73 (N): -2.357 0.310 0.030 -1.099 0.167 0.543 RESID 74 (N): 6.189 -0.578 ----- 0.636 0.185 -0.200 RESID 75 (T): -0.024 -0.011 ----- -0.039 1.374 1.968 RESID 76 (G): 3.676 ----- 0.615 0.410 ----- 2.433 RESID 77 (F): 1.701 0.179 ----- 0.065 1.373 0.515 RESID 78 (I): -6.816 0.009 -0.504 -0.951 1.050 0.901 RESID 79 (D): -1.818 -0.631 -0.154 -0.123 1.155 -0.112 RESID 80 (Y): -2.249 -0.040 0.573 -1.139 0.305 0.397 RESID 81 (K): 0.219 -0.047 0.489 0.122 0.219 0.182 RESID 82 (A): 0.525 -0.061 0.171 -0.177 0.225 -0.244 RESID 83 (F): 0.771 -0.157 -0.530 -0.036 -0.613 -0.024 RESID 84 (A): -0.692 -0.500 0.024 0.994 0.003 -0.110 RESID 85 (A): -3.835 -0.170 0.992 -0.119 -0.220 -0.904 RESID 86 (M): 1.856 0.021 0.422 0.543 0.281 -0.030 RESID 87 (L): 3.529 -0.103 0.333 1.158 0.399 0.373 RESID 88 (Y): 1.050 -0.135 0.970 2.864 0.891 0.512 RESID 89 (S): -2.629 -0.127 0.058 -0.834 1.900 -0.336 RESID 90 (V): -3.211 0.005 0.333 0.499 0.314 0.276 RESID 91 (D): 0.710 0.066 -0.349 0.282 -0.843 0.220 RESID 92 (E): 1.401 0.095 -0.769 -0.347 2.897 -0.082 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 79 Average Difference: -0.191 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 89 Average Difference: 0.004 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 75 Average Difference: -0.126 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 82 Average Difference: -0.141 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 75 Average Difference: -0.361 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 79 Average Difference: -0.170 +/- 0.515 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.304 0.736 RESID 11 (S): N 116.840 116.840 117.603 -0.763 RESID 11 (S): HA 4.430 4.430 4.527 -0.097 RESID 11 (S): C 174.630 174.630 173.829 0.801 RESID 11 (S): CA 58.350 58.350 58.051 0.299 RESID 11 (S): CB 64.120 64.120 63.803 0.317 RESID 11 (S): H 8.360 8.360 8.565 -0.205 RESID 12 (S): N 118.030 118.030 117.432 0.598 RESID 12 (S): HA 4.440 4.440 4.329 0.111 RESID 12 (S): C 174.880 174.880 174.712 0.168 RESID 12 (S): CA 58.680 58.680 58.813 -0.133 RESID 12 (S): CB 63.890 63.890 63.858 0.032 RESID 12 (S): H 8.490 8.490 8.310 0.180 RESID 13 (G): N 110.450 110.450 113.473 -3.023 RESID 13 (G): C 173.790 173.790 173.407 0.383 RESID 13 (G): CA 45.460 45.460 44.918 0.542 RESID 13 (G): H 8.390 8.390 8.775 -0.385 RESID 14 (L): N 121.310 121.310 125.320 -4.010 RESID 14 (L): HA 4.340 4.340 4.601 -0.261 RESID 14 (L): C 176.930 176.930 176.446 0.484 RESID 14 (L): CA 55.200 55.200 55.797 -0.597 RESID 14 (L): CB 42.600 42.600 43.978 -1.378 RESID 14 (L): H 8.020 8.020 8.395 -0.375 RESID 15 (V): N 121.550 121.550 120.339 1.211 RESID 15 (V): HA 4.370 4.370 4.315 0.055 RESID 15 (V): CA 59.720 59.720 61.088 -1.368 RESID 15 (V): CB 32.770 32.770 33.033 -0.263 RESID 15 (V): H 8.030 8.030 7.932 0.098 RESID 16 (P): HA 4.370 4.370 4.618 -0.248 RESID 16 (P): C 176.720 176.720 176.103 0.617 RESID 16 (P): CA 62.650 62.650 63.479 -0.829 RESID 16 (P): CB 32.240 32.240 31.782 0.458 RESID 17 (R): N 121.890 121.890 123.558 -1.668 RESID 17 (R): HA 4.280 4.280 4.614 -0.334 RESID 17 (R): C 176.940 176.940 176.338 0.602 RESID 17 (R): CA 56.360 56.360 54.906 1.454 RESID 17 (R): CB 31.050 31.050 32.295 -1.245 RESID 17 (R): H 8.450 8.450 8.487 -0.037 RESID 18 (G): N 110.160 110.160 108.944 1.216 RESID 18 (G): C 174.110 174.110 174.595 -0.485 RESID 18 (G): CA 45.390 45.390 44.740 0.650 RESID 18 (G): H 8.480 8.480 8.356 0.124 RESID 19 (S): N 115.500 115.500 113.565 1.935 RESID 19 (S): HA 4.400 4.400 4.253 0.147 RESID 19 (S): C 174.380 174.380 174.350 0.030 RESID 19 (S): CA 58.610 58.610 58.381 0.229 RESID 19 (S): CB 63.830 63.830 63.658 0.172 RESID 19 (S): H 8.210 8.210 8.320 -0.110 RESID 20 (H): N 120.770 120.770 122.529 -1.759 RESID 20 (H): HA 4.610 4.610 4.499 0.111 RESID 20 (H): C 174.870 174.870 175.759 -0.889 RESID 20 (H): CA 56.130 56.130 57.349 -1.220 RESID 20 (H): CB 29.710 29.710 30.379 -0.669 RESID 20 (H): H 8.590 8.590 8.504 0.086 RESID 21 (M): N 121.440 121.440 116.108 5.332 RESID 21 (M): HA 4.470 4.470 4.661 -0.191 RESID 21 (M): C 176.030 176.030 175.723 0.307 RESID 21 (M): CA 55.490 55.490 55.416 0.074 RESID 21 (M): CB 33.170 33.170 34.925 -1.755 RESID 21 (M): H 8.310 8.310 7.920 0.390 RESID 22 (S): N 116.860 116.860 117.631 -0.771 RESID 22 (S): HA 4.430 4.430 4.724 -0.294 RESID 22 (S): C 174.630 174.630 174.980 -0.350 RESID 22 (S): CA 58.410 58.410 58.615 -0.205 RESID 22 (S): CB 64.030 64.030 63.484 0.546 RESID 22 (S): H 8.340 8.340 8.727 -0.387 RESID 23 (D): N 122.660 122.660 121.381 1.279 RESID 23 (D): HA 4.550 4.550 4.588 -0.038 RESID 23 (D): C 176.860 176.860 177.567 -0.707 RESID 23 (D): CA 55.330 55.330 55.850 -0.520 RESID 23 (D): CB 41.000 41.000 40.449 0.551 RESID 23 (D): H 8.540 8.540 8.408 0.132 RESID 24 (E): N 120.400 120.400 118.522 1.878 RESID 24 (E): HA 4.140 4.140 4.401 -0.261 RESID 24 (E): C 177.540 177.540 177.732 -0.192 RESID 24 (E): CA 58.360 58.360 58.386 -0.026 RESID 24 (E): CB 29.750 29.750 29.729 0.021 RESID 24 (E): H 8.610 8.610 8.060 0.550 RESID 25 (K): N 120.390 120.390 118.110 2.280 RESID 25 (K): HA 4.190 4.190 4.298 -0.108 RESID 25 (K): C 177.490 177.490 178.318 -0.828 RESID 25 (K): CA 58.110 58.110 58.026 0.083 RESID 25 (K): CB 32.490 32.490 32.914 -0.424 RESID 25 (K): H 8.210 8.210 7.555 0.655 RESID 26 (T): N 114.880 114.880 116.142 -1.262 RESID 26 (T): HA 4.040 4.040 4.162 -0.122 RESID 26 (T): C 175.430 175.430 177.039 -1.609 RESID 26 (T): CA 64.620 64.620 65.854 -1.234 RESID 26 (T): CB 69.110 69.110 68.566 0.545 RESID 26 (T): H 8.080 8.080 7.479 0.601 RESID 27 (Q): N 120.940 120.940 121.440 -0.500 RESID 27 (Q): HA 4.190 4.190 4.138 0.052 RESID 27 (Q): C 177.280 177.280 177.715 -0.435 RESID 27 (Q): CA 57.550 57.550 59.009 -1.459 RESID 27 (Q): CB 29.090 29.090 28.309 0.781 RESID 27 (Q): H 8.240 8.240 7.930 0.310 RESID 28 (L): N 121.860 121.860 119.145 2.715 RESID 28 (L): HA 4.170 4.170 4.363 -0.193 RESID 28 (L): C 177.750 177.750 177.586 0.164 RESID 28 (L): CA 57.080 57.080 55.599 1.481 RESID 28 (L): CB 42.270 42.270 42.520 -0.250 RESID 28 (L): H 7.950 7.950 7.546 0.404 RESID 29 (I): N 119.260 119.260 119.065 0.195 RESID 29 (I): HA 3.900 3.900 4.054 -0.154 RESID 29 (I): C 177.140 177.140 177.474 -0.334 RESID 29 (I): CA 63.300 63.300 63.075 0.225 RESID 29 (I): CB 38.280 38.280 36.986 1.294 RESID 29 (I): H 7.950 7.950 8.084 -0.134 RESID 30 (E): N 120.500 120.500 119.146 1.354 RESID 30 (E): HA 4.050 4.050 4.465 -0.415 RESID 30 (E): C 177.560 177.560 176.611 0.949 RESID 30 (E): CA 58.090 58.090 57.894 0.196 RESID 30 (E): CB 29.590 29.590 29.100 0.490 RESID 30 (E): H 8.220 8.220 8.100 0.120 RESID 31 (A): N 121.550 121.550 120.593 0.957 RESID 31 (A): HA 4.150 4.150 4.408 -0.258 RESID 31 (A): C 178.550 178.550 178.860 -0.310 RESID 31 (A): CA 53.800 53.800 53.746 0.054 RESID 31 (A): CB 18.630 18.630 19.450 -0.820 RESID 31 (A): H 7.890 7.890 7.691 0.199 RESID 32 (F): N 117.240 117.240 118.783 -1.543 RESID 32 (F): HA 4.300 4.300 4.194 0.106 RESID 32 (F): C 176.210 176.210 176.997 -0.787 RESID 32 (F): CA 59.340 59.340 61.135 -1.795 RESID 32 (F): CB 39.750 39.750 38.999 0.750 RESID 32 (F): H 7.930 7.930 7.646 0.284 RESID 33 (Y): N 119.050 119.050 116.087 2.963 RESID 33 (Y): HA 4.330 4.330 4.629 -0.299 RESID 33 (Y): C 175.680 175.680 175.659 0.021 RESID 33 (Y): CA 58.920 58.920 58.126 0.794 RESID 33 (Y): CB 38.540 38.540 37.384 1.156 RESID 33 (Y): H 7.950 7.950 8.066 -0.116 RESID 34 (N): N 118.390 118.390 119.039 -0.649 RESID 34 (N): HA 4.630 4.630 4.884 -0.254 RESID 34 (N): C 174.810 174.810 173.920 0.890 RESID 34 (N): CA 53.150 53.150 53.679 -0.529 RESID 34 (N): CB 38.980 38.980 40.055 -1.075 RESID 34 (N): H 7.960 7.960 7.942 0.018 RESID 35 (F): N 120.670 120.670 119.887 0.783 RESID 35 (F): HA 4.450 4.450 4.509 -0.059 RESID 35 (F): C 175.310 175.310 173.106 2.204 RESID 35 (F): CA 58.320 58.320 58.209 0.111 RESID 35 (F): CB 39.420 39.420 39.732 -0.312 RESID 35 (F): H 7.830 7.830 7.874 -0.044 RESID 36 (D): N 122.400 122.400 124.888 -2.488 RESID 36 (D): HA 4.590 4.590 4.487 0.103 RESID 36 (D): C 176.150 176.150 175.833 0.317 RESID 36 (D): CA 54.070 54.070 54.195 -0.125 RESID 36 (D): CB 41.320 41.320 41.001 0.319 RESID 36 (D): H 8.180 8.180 8.212 -0.032 RESID 37 (G): N 108.560 108.560 108.622 -0.062 RESID 37 (G): C 173.660 173.660 174.406 -0.746 RESID 37 (G): CA 45.610 45.610 45.534 0.076 RESID 37 (G): H 7.680 7.680 8.147 -0.467 RESID 38 (D): N 120.010 120.010 118.479 1.531 RESID 38 (D): HA 4.600 4.600 4.631 -0.031 RESID 38 (D): CA 54.260 54.260 54.882 -0.622 RESID 38 (D): CB 41.450 41.450 40.596 0.854 RESID 38 (D): H 8.220 8.220 8.043 0.177 RESID 39 (Y): N 121.030 121.030 121.789 -0.759 RESID 39 (Y): HA 4.390 4.390 4.614 -0.224 RESID 39 (Y): C 175.290 175.290 175.451 -0.161 RESID 39 (Y): CA 58.200 58.200 56.487 1.713 RESID 39 (Y): CB 39.170 39.170 38.456 0.714 RESID 39 (Y): H 8.090 8.090 7.977 0.113 RESID 40 (D): N 122.020 122.020 119.501 2.519 RESID 40 (D): HA 4.600 4.600 4.225 0.375 RESID 40 (D): C 175.970 175.970 177.016 -1.046 RESID 40 (D): CA 54.220 54.220 55.036 -0.816 RESID 40 (D): CB 41.520 41.520 41.102 0.418 RESID 40 (D): H 8.200 8.200 8.186 0.014 RESID 41 (G): N 108.330 108.330 104.936 3.394 RESID 41 (G): C 173.000 173.000 173.857 -0.857 RESID 41 (G): CA 45.420 45.420 44.575 0.844 RESID 41 (G): H 7.830 7.830 8.028 -0.198 RESID 42 (F): N 118.600 118.600 123.642 -5.042 RESID 42 (F): HA 5.260 5.260 4.383 0.877 RESID 42 (F): C 175.660 175.660 175.130 0.530 RESID 42 (F): CA 57.160 57.160 59.385 -2.225 RESID 42 (F): CB 41.170 41.170 39.630 1.540 RESID 42 (F): H 8.150 8.150 7.896 0.254 RESID 43 (V): N 119.180 119.180 129.308 -10.128 RESID 43 (V): HA 4.670 4.670 4.510 0.160 RESID 43 (V): C 175.110 175.110 173.928 1.182 RESID 43 (V): CA 60.620 60.620 60.383 0.237 RESID 43 (V): CB 32.880 32.880 34.306 -1.426 RESID 43 (V): H 9.070 9.070 8.035 1.035 RESID 44 (S): N 121.380 121.380 122.591 -1.211 RESID 44 (S): HA 4.570 4.570 4.285 0.285 RESID 44 (S): C 175.660 175.660 175.699 -0.039 RESID 44 (S): CA 57.720 57.720 58.691 -0.971 RESID 44 (S): CB 63.690 63.690 64.298 -0.608 RESID 44 (S): H 9.140 9.140 8.520 0.620 RESID 45 (V): N 122.720 122.720 124.343 -1.623 RESID 45 (V): HA 3.500 3.500 3.340 0.160 RESID 45 (V): C 177.240 177.240 177.496 -0.256 RESID 45 (V): CA 66.270 66.270 66.876 -0.606 RESID 45 (V): CB 31.450 31.450 31.209 0.241 RESID 45 (V): H 8.140 8.140 8.639 -0.499 RESID 46 (E): N 118.990 118.990 117.482 1.508 RESID 46 (E): HA 3.980 3.980 3.825 0.155 RESID 46 (E): C 179.460 179.460 179.133 0.327 RESID 46 (E): CA 59.560 59.560 59.298 0.262 RESID 46 (E): CB 29.160 29.160 29.128 0.031 RESID 46 (E): H 8.230 8.230 7.706 0.524 RESID 47 (E): N 120.120 120.120 118.578 1.542 RESID 47 (E): HA 4.080 4.080 4.219 -0.139 RESID 47 (E): C 179.170 179.170 178.433 0.737 RESID 47 (E): CA 58.890 58.890 58.139 0.751 RESID 47 (E): CB 29.820 29.820 29.595 0.225 RESID 47 (E): H 7.880 7.880 7.412 0.468 RESID 48 (F): N 120.830 120.830 120.800 0.030 RESID 48 (F): HA 4.190 4.190 4.121 0.069 RESID 48 (F): C 176.920 176.920 177.531 -0.611 RESID 48 (F): CA 60.870 60.870 60.583 0.287 RESID 48 (F): CB 39.260 39.260 39.097 0.163 RESID 48 (F): H 8.600 8.600 8.174 0.426 RESID 49 (R): N 118.470 118.470 119.704 -1.234 RESID 49 (R): HA 3.860 3.860 4.095 -0.235 RESID 49 (R): C 178.090 178.090 178.694 -0.604 RESID 49 (R): CA 60.070 60.070 60.665 -0.595 RESID 49 (R): CB 30.140 30.140 29.673 0.467 RESID 49 (R): H 8.650 8.650 8.204 0.446 RESID 50 (G): N 105.080 105.080 105.724 -0.644 RESID 50 (G): C 175.090 175.090 176.156 -1.066 RESID 50 (G): CA 46.680 46.680 46.695 -0.015 RESID 50 (G): H 7.620 7.620 8.348 -0.728 RESID 51 (I): N 121.440 121.440 120.404 1.036 RESID 51 (I): HA 3.830 3.830 3.808 0.022 RESID 51 (I): C 178.300 178.300 176.449 1.851 RESID 51 (I): CA 63.840 63.840 63.470 0.370 RESID 51 (I): CB 38.310 38.310 38.078 0.232 RESID 51 (I): H 7.470 7.470 7.315 0.155 RESID 52 (I): N 118.930 118.930 119.783 -0.853 RESID 52 (I): HA 3.740 3.740 4.034 -0.294 RESID 52 (I): CA 63.760 63.760 62.882 0.878 RESID 52 (I): CB 38.030 38.030 37.068 0.962 RESID 52 (I): H 7.790 7.790 7.652 0.138 RESID 53 (R): N 120.140 120.140 120.597 -0.457 RESID 53 (R): HA 4.090 4.090 4.087 0.003 RESID 53 (R): C 177.380 177.380 176.915 0.465 RESID 53 (R): CA 60.110 60.110 58.928 1.181 RESID 53 (R): CB 29.580 29.580 30.086 -0.506 RESID 53 (R): H 7.930 7.930 8.649 -0.719 RESID 54 (D): N 117.500 117.500 117.474 0.026 RESID 54 (D): HA 4.600 4.600 4.855 -0.255 RESID 54 (D): C 176.930 176.930 175.528 1.402 RESID 54 (D): CA 55.540 55.540 54.383 1.157 RESID 54 (D): CB 41.100 41.100 41.908 -0.808 RESID 54 (D): H 7.870 7.870 7.692 0.178 RESID 55 (G): N 106.370 106.370 107.753 -1.383 RESID 55 (G): C 173.460 173.460 173.603 -0.143 RESID 55 (G): CA 46.000 46.000 45.361 0.639 RESID 55 (G): H 7.880 7.880 7.942 -0.062 RESID 56 (L): N 122.630 122.630 121.992 0.638 RESID 56 (L): HA 4.770 4.770 4.905 -0.135 RESID 56 (L): CA 52.490 52.490 52.005 0.485 RESID 56 (L): CB 43.120 43.120 42.067 1.053 RESID 56 (L): H 8.220 8.220 7.939 0.281 RESID 57 (P): HA 4.580 4.580 4.496 0.084 RESID 57 (P): C 176.150 176.150 175.585 0.565 RESID 57 (P): CA 62.420 62.420 62.692 -0.272 RESID 57 (P): CB 30.740 30.740 30.211 0.529 RESID 58 (M): N 121.810 121.810 121.997 -0.187 RESID 58 (M): HA 4.630 4.630 4.460 0.170 RESID 58 (M): C 176.150 176.150 176.150 0.000 RESID 58 (M): CA 55.560 55.560 55.281 0.279 RESID 58 (M): CB 36.820 36.820 34.444 2.377 RESID 58 (M): H 7.690 7.690 7.939 -0.249 RESID 59 (T): N 114.180 114.180 116.497 -2.317 RESID 59 (T): HA 4.450 4.450 4.555 -0.105 RESID 59 (T): C 175.170 175.170 175.875 -0.705 RESID 59 (T): CA 60.780 60.780 61.304 -0.524 RESID 59 (T): CB 71.060 71.060 70.251 0.809 RESID 59 (T): H 8.940 8.940 8.344 0.596 RESID 60 (E): N 120.620 120.620 128.035 -7.415 RESID 60 (E): HA 4.010 4.010 3.808 0.202 RESID 60 (E): C 179.010 179.010 177.913 1.097 RESID 60 (E): CA 59.820 59.820 59.849 -0.029 RESID 60 (E): CB 29.050 29.050 28.863 0.187 RESID 60 (E): H 8.850 8.850 9.029 -0.179 RESID 61 (A): N 121.080 121.080 122.182 -1.102 RESID 61 (A): HA 4.140 4.140 4.060 0.080 RESID 61 (A): C 180.350 180.350 178.972 1.378 RESID 61 (A): CA 55.090 55.090 54.361 0.729 RESID 61 (A): CB 18.210 18.210 17.901 0.309 RESID 61 (A): H 8.370 8.370 8.369 0.001 RESID 62 (E): N 118.890 118.890 116.590 2.300 RESID 62 (E): HA 4.000 4.000 3.983 0.017 RESID 62 (E): C 179.690 179.690 178.646 1.044 RESID 62 (E): CA 58.990 58.990 57.707 1.283 RESID 62 (E): CB 30.310 30.310 30.371 -0.061 RESID 62 (E): H 7.680 7.680 8.070 -0.390 RESID 63 (I): N 122.340 122.340 119.452 2.888 RESID 63 (I): HA 3.570 3.570 3.680 -0.110 RESID 63 (I): C 177.260 177.260 177.986 -0.726 RESID 63 (I): CA 65.890 65.890 64.019 1.871 RESID 63 (I): CB 37.980 37.980 37.426 0.554 RESID 63 (I): H 8.420 8.420 7.934 0.486 RESID 64 (T): N 116.970 116.970 116.903 0.067 RESID 64 (T): HA 3.940 3.940 4.177 -0.237 RESID 64 (T): C 176.520 176.520 176.431 0.089 RESID 64 (T): CA 67.060 67.060 67.985 -0.925 RESID 64 (T): CB 68.750 68.750 68.428 0.322 RESID 64 (T): H 8.310 8.310 8.629 -0.319 RESID 65 (E): N 120.760 120.760 120.929 -0.169 RESID 65 (E): HA 4.030 4.030 4.072 -0.042 RESID 65 (E): C 175.830 175.830 177.786 -1.956 RESID 65 (E): CA 59.500 59.500 58.844 0.656 RESID 65 (E): CB 29.770 29.770 29.307 0.463 RESID 65 (E): H 7.970 7.970 7.727 0.243 RESID 66 (F): N 120.940 120.940 116.623 4.317 RESID 66 (F): HA 4.240 4.240 4.372 -0.132 RESID 66 (F): C 177.330 177.330 176.593 0.737 RESID 66 (F): CA 61.200 61.200 58.709 2.491 RESID 66 (F): CB 38.530 38.530 39.230 -0.700 RESID 66 (F): H 8.100 8.100 7.285 0.815 RESID 67 (F): N 118.110 118.110 119.730 -1.620 RESID 67 (F): HA 3.950 3.950 4.273 -0.323 RESID 67 (F): C 178.090 178.090 177.668 0.422 RESID 67 (F): CA 61.200 61.200 60.254 0.946 RESID 67 (F): CB 38.250 38.250 38.907 -0.657 RESID 67 (F): H 8.380 8.380 8.418 -0.038 RESID 68 (E): N 119.650 119.650 118.082 1.568 RESID 68 (E): HA 4.010 4.010 4.213 -0.203 RESID 68 (E): C 177.910 177.910 177.212 0.698 RESID 68 (E): CA 59.240 59.240 58.520 0.720 RESID 68 (E): CB 29.370 29.370 29.398 -0.028 RESID 68 (E): H 8.230 8.230 8.201 0.029 RESID 69 (A): N 119.090 119.090 121.131 -2.041 RESID 69 (A): HA 4.180 4.180 4.294 -0.114 RESID 69 (A): C 179.030 179.030 178.188 0.842 RESID 69 (A): CA 53.600 53.600 53.703 -0.103 RESID 69 (A): CB 18.780 18.780 18.398 0.382 RESID 69 (A): H 7.340 7.340 8.003 -0.663 RESID 70 (A): N 118.670 118.670 119.867 -1.197 RESID 70 (A): HA 4.020 4.020 4.423 -0.403 RESID 70 (A): C 176.820 176.820 177.486 -0.666 RESID 70 (A): CA 53.090 53.090 52.577 0.513 RESID 70 (A): CB 19.610 19.610 20.418 -0.808 RESID 70 (A): H 8.050 8.050 7.486 0.564 RESID 71 (D): N 116.780 116.780 118.779 -1.999 RESID 71 (D): HA 5.220 5.220 5.191 0.029 RESID 71 (D): CA 52.150 52.150 50.947 1.203 RESID 71 (D): CB 40.910 40.910 43.135 -2.225 RESID 71 (D): H 8.010 8.010 7.519 0.491 RESID 72 (P): HA 4.470 4.470 4.484 -0.014 RESID 72 (P): C 177.970 177.970 176.511 1.459 RESID 72 (P): CA 64.910 64.910 64.394 0.516 RESID 72 (P): CB 31.880 31.880 32.481 -0.601 RESID 73 (N): N 114.930 114.930 116.077 -1.147 RESID 73 (N): HA 4.880 4.880 4.651 0.229 RESID 73 (N): C 174.880 174.880 175.103 -0.223 RESID 73 (N): CA 52.840 52.840 53.493 -0.653 RESID 73 (N): CB 38.380 38.380 38.758 -0.378 RESID 73 (N): H 9.030 9.030 8.233 0.797 RESID 74 (N): N 118.340 118.340 112.558 5.782 RESID 74 (N): HA 4.360 4.360 4.538 -0.178 RESID 74 (N): CA 54.590 54.590 54.015 0.575 RESID 74 (N): CB 37.160 37.160 36.636 0.524 RESID 74 (N): H 8.320 8.320 8.437 -0.117 RESID 75 (T): N 113.450 113.450 115.261 -1.811 RESID 75 (T): HA 4.210 4.210 4.230 -0.020 RESID 75 (T): CA 63.410 63.410 60.251 3.159 RESID 75 (T): CB 70.540 70.540 67.651 2.889 RESID 75 (T): H 9.870 9.870 7.939 1.931 RESID 76 (G): N 111.810 111.810 109.215 2.595 RESID 76 (G): C 173.670 173.670 173.697 -0.027 RESID 76 (G): CA 45.120 45.120 45.853 -0.733 RESID 76 (G): H 10.250 10.250 7.397 2.853 RESID 77 (F): N 120.560 120.560 117.449 3.111 RESID 77 (F): HA 5.150 5.150 4.810 0.340 RESID 77 (F): CA 57.180 57.180 55.922 1.258 RESID 77 (F): CB 43.500 43.500 42.154 1.347 RESID 77 (F): H 8.110 8.110 7.183 0.927 RESID 78 (I): N 116.410 116.410 120.163 -3.753 RESID 78 (I): HA 4.390 4.390 4.304 0.086 RESID 78 (I): C 174.770 174.770 174.387 0.383 RESID 78 (I): CA 59.190 59.190 59.648 -0.458 RESID 78 (I): CB 41.180 41.180 41.755 -0.575 RESID 78 (I): H 8.930 8.930 8.010 0.920 RESID 79 (D): N 125.220 125.220 125.792 -0.572 RESID 79 (D): HA 4.500 4.500 5.049 -0.549 RESID 79 (D): C 176.490 176.490 176.754 -0.264 RESID 79 (D): CA 53.310 53.310 52.888 0.422 RESID 79 (D): CB 41.370 41.370 40.408 0.962 RESID 79 (D): H 8.610 8.610 8.631 -0.021 RESID 80 (Y): N 125.760 125.760 128.995 -3.235 RESID 80 (Y): HA 3.990 3.990 4.051 -0.061 RESID 80 (Y): C 177.140 177.140 176.619 0.521 RESID 80 (Y): CA 61.580 61.580 62.311 -0.731 RESID 80 (Y): CB 38.890 38.890 38.633 0.257 RESID 80 (Y): H 8.460 8.460 8.598 -0.138 RESID 81 (K): N 118.320 118.320 117.846 0.474 RESID 81 (K): HA 3.900 3.900 3.994 -0.094 RESID 81 (K): C 179.090 179.090 178.922 0.168 RESID 81 (K): CA 59.580 59.580 59.322 0.258 RESID 81 (K): CB 31.760 31.760 31.620 0.140 RESID 81 (K): H 8.410 8.410 8.600 -0.190 RESID 82 (A): N 122.050 122.050 121.870 0.180 RESID 82 (A): HA 4.130 4.130 4.195 -0.065 RESID 82 (A): C 179.740 179.740 179.584 0.156 RESID 82 (A): CA 54.520 54.520 54.703 -0.183 RESID 82 (A): CB 18.540 18.540 18.288 0.252 RESID 82 (A): H 7.770 7.770 8.004 -0.234 RESID 83 (F): N 117.810 117.810 116.936 0.874 RESID 83 (F): HA 4.290 4.290 4.234 0.056 RESID 83 (F): C 176.460 176.460 176.694 -0.234 RESID 83 (F): CA 60.030 60.030 60.252 -0.223 RESID 83 (F): CB 39.520 39.520 40.115 -0.595 RESID 83 (F): H 7.780 7.780 7.812 -0.032 RESID 84 (A): N 121.530 121.530 122.084 -0.554 RESID 84 (A): HA 3.660 3.660 3.829 -0.169 RESID 84 (A): C 179.010 179.010 178.797 0.213 RESID 84 (A): CA 55.030 55.030 54.061 0.969 RESID 84 (A): CB 18.130 18.130 18.112 0.018 RESID 84 (A): H 8.290 8.290 8.303 -0.013 RESID 85 (A): N 117.720 117.720 120.038 -2.318 RESID 85 (A): HA 4.080 4.080 4.240 -0.160 RESID 85 (A): C 179.570 179.570 179.405 0.165 RESID 85 (A): CA 54.370 54.370 54.711 -0.341 RESID 85 (A): CB 18.290 18.290 18.511 -0.221 RESID 85 (A): H 7.700 7.700 8.678 -0.978 RESID 86 (M): N 116.570 116.570 115.575 0.995 RESID 86 (M): HA 4.160 4.160 4.180 -0.020 RESID 86 (M): C 177.360 177.360 176.796 0.564 RESID 86 (M): CA 57.380 57.380 57.154 0.226 RESID 86 (M): CB 32.720 32.720 32.088 0.632 RESID 86 (M): H 7.560 7.560 7.307 0.253 RESID 87 (L): N 119.090 119.090 116.129 2.961 RESID 87 (L): HA 3.970 3.970 4.065 -0.095 RESID 87 (L): C 177.420 177.420 176.318 1.102 RESID 87 (L): CA 56.290 56.290 54.697 1.593 RESID 87 (L): CB 42.280 42.280 42.039 0.241 RESID 87 (L): H 7.570 7.570 6.933 0.637 RESID 88 (Y): N 117.060 117.060 115.600 1.460 RESID 88 (Y): HA 4.590 4.590 4.692 -0.102 RESID 88 (Y): C 175.870 175.870 175.524 0.346 RESID 88 (Y): CA 57.840 57.840 54.422 3.418 RESID 88 (Y): CB 38.640 38.640 37.851 0.789 RESID 88 (Y): H 7.740 7.740 7.116 0.624 RESID 89 (S): N 115.980 115.980 115.277 0.703 RESID 89 (S): HA 4.440 4.440 4.133 0.307 RESID 89 (S): C 174.460 174.460 173.916 0.544 RESID 89 (S): CA 58.350 58.350 59.949 -1.599 RESID 89 (S): CB 63.990 63.990 62.133 1.857 RESID 89 (S): H 7.880 7.880 8.312 -0.432 RESID 90 (V): N 120.910 120.910 114.692 6.218 RESID 90 (V): HA 4.140 4.140 3.792 0.348 RESID 90 (V): C 175.720 175.720 174.939 0.781 RESID 90 (V): CA 62.270 62.270 62.919 -0.649 RESID 90 (V): CB 32.840 32.840 30.165 2.675 RESID 90 (V): H 8.020 8.020 8.024 -0.004 RESID 91 (D): N 123.620 123.620 118.832 4.788 RESID 91 (D): HA 4.630 4.630 4.390 0.240 RESID 91 (D): C 176.000 176.000 175.235 0.765 RESID 91 (D): CA 54.510 54.510 55.649 -1.139 RESID 91 (D): CB 41.440 41.440 41.513 -0.073 RESID 91 (D): H 8.310 8.310 8.219 0.091 RESID 92 (E): N 122.170 122.170 124.101 -1.931 RESID 92 (E): HA 4.360 4.360 4.578 -0.218 RESID 92 (E): C 175.660 175.660 175.428 0.232 RESID 92 (E): CA 56.490 56.490 55.769 0.721 RESID 92 (E): CB 32.850 32.850 31.876 0.974 RESID 92 (E): H 8.320 8.320 8.501 -0.181 N HA C CA CB H RESID 11 (S): -0.763 -0.097 0.801 0.299 0.317 -0.205 RESID 12 (S): 0.598 0.111 0.168 -0.133 0.032 0.180 RESID 13 (G): -3.023 ----- 0.383 0.542 ----- -0.385 RESID 14 (L): -4.010 -0.261 0.484 -0.597 -1.378 -0.375 RESID 15 (V): 1.211 0.055 ----- -1.368 -0.263 0.098 RESID 16 (P): ----- -0.248 0.617 -0.829 0.458 ----- RESID 17 (R): -1.668 -0.334 0.602 1.454 -1.245 -0.037 RESID 18 (G): 1.216 ----- -0.485 0.650 ----- 0.124 RESID 19 (S): 1.935 0.147 0.030 0.229 0.172 -0.110 RESID 20 (H): -1.759 0.111 -0.889 -1.220 -0.669 0.086 RESID 21 (M): 5.332 -0.191 0.307 0.074 -1.755 0.390 RESID 22 (S): -0.771 -0.294 -0.350 -0.205 0.546 -0.387 RESID 23 (D): 1.279 -0.038 -0.707 -0.520 0.551 0.132 RESID 24 (E): 1.878 -0.261 -0.192 -0.026 0.021 0.550 RESID 25 (K): 2.280 -0.108 -0.828 0.083 -0.424 0.655 RESID 26 (T): -1.262 -0.122 -1.609 -1.234 0.545 0.601 RESID 27 (Q): -0.500 0.052 -0.435 -1.459 0.781 0.310 RESID 28 (L): 2.715 -0.193 0.164 1.481 -0.250 0.404 RESID 29 (I): 0.195 -0.154 -0.334 0.225 1.294 -0.134 RESID 30 (E): 1.354 -0.415 0.949 0.196 0.490 0.120 RESID 31 (A): 0.957 -0.258 -0.310 0.054 -0.820 0.199 RESID 32 (F): -1.543 0.106 -0.787 -1.795 0.750 0.284 RESID 33 (Y): 2.963 -0.299 0.021 0.794 1.156 -0.116 RESID 34 (N): -0.649 -0.254 0.890 -0.529 -1.075 0.018 RESID 35 (F): 0.783 -0.059 2.204 0.111 -0.312 -0.044 RESID 36 (D): -2.488 0.103 0.317 -0.125 0.319 -0.032 RESID 37 (G): -0.062 ----- -0.746 0.076 ----- -0.467 RESID 38 (D): 1.531 -0.031 ----- -0.622 0.854 0.177 RESID 39 (Y): -0.759 -0.224 -0.161 1.713 0.714 0.113 RESID 40 (D): 2.519 0.375 -1.046 -0.816 0.418 0.014 RESID 41 (G): 3.394 ----- -0.857 0.844 ----- -0.198 RESID 42 (F): -5.042 0.877 0.530 -2.225 1.540 0.254 RESID 43 (V): -10.128 0.160 1.182 0.237 -1.426 1.035 RESID 44 (S): -1.211 0.285 -0.039 -0.971 -0.608 0.620 RESID 45 (V): -1.623 0.160 -0.256 -0.606 0.241 -0.499 RESID 46 (E): 1.508 0.155 0.327 0.262 0.031 0.524 RESID 47 (E): 1.542 -0.139 0.737 0.751 0.225 0.468 RESID 48 (F): 0.030 0.069 -0.611 0.287 0.163 0.426 RESID 49 (R): -1.234 -0.235 -0.604 -0.595 0.467 0.446 RESID 50 (G): -0.644 ----- -1.066 -0.015 ----- -0.728 RESID 51 (I): 1.036 0.022 1.851 0.370 0.232 0.155 RESID 52 (I): -0.853 -0.294 ----- 0.878 0.962 0.138 RESID 53 (R): -0.457 0.003 0.465 1.181 -0.506 -0.719 RESID 54 (D): 0.026 -0.255 1.402 1.157 -0.808 0.178 RESID 55 (G): -1.383 ----- -0.143 0.639 ----- -0.062 RESID 56 (L): 0.638 -0.135 ----- 0.485 1.053 0.281 RESID 57 (P): ----- 0.084 0.565 -0.272 0.529 ----- RESID 58 (M): -0.187 0.170 0.000 0.279 2.377 -0.249 RESID 59 (T): -2.317 -0.105 -0.705 -0.524 0.809 0.596 RESID 60 (E): -7.415 0.202 1.097 -0.029 0.187 -0.179 RESID 61 (A): -1.102 0.080 1.378 0.729 0.309 0.001 RESID 62 (E): 2.300 0.017 1.044 1.283 -0.061 -0.390 RESID 63 (I): 2.888 -0.110 -0.726 1.871 0.554 0.486 RESID 64 (T): 0.067 -0.237 0.089 -0.925 0.322 -0.319 RESID 65 (E): -0.169 -0.042 -1.956 0.656 0.463 0.243 RESID 66 (F): 4.317 -0.132 0.737 2.491 -0.700 0.815 RESID 67 (F): -1.620 -0.323 0.422 0.946 -0.657 -0.038 RESID 68 (E): 1.568 -0.203 0.698 0.720 -0.028 0.029 RESID 69 (A): -2.041 -0.114 0.842 -0.103 0.382 -0.663 RESID 70 (A): -1.197 -0.403 -0.666 0.513 -0.808 0.564 RESID 71 (D): -1.999 0.029 ----- 1.203 -2.225 0.491 RESID 72 (P): ----- -0.014 1.459 0.516 -0.601 ----- RESID 73 (N): -1.147 0.229 -0.223 -0.653 -0.378 0.797 RESID 74 (N): 5.782 -0.178 ----- 0.575 0.524 -0.117 RESID 75 (T): -1.811 -0.020 ----- 3.159 2.889 1.931 RESID 76 (G): 2.595 ----- -0.027 -0.733 ----- 2.853 RESID 77 (F): 3.111 0.340 ----- 1.258 1.347 0.927 RESID 78 (I): -3.753 0.086 0.383 -0.458 -0.575 0.920 RESID 79 (D): -0.572 -0.549 -0.264 0.422 0.962 -0.021 RESID 80 (Y): -3.235 -0.061 0.521 -0.731 0.257 -0.138 RESID 81 (K): 0.474 -0.094 0.168 0.258 0.140 -0.190 RESID 82 (A): 0.180 -0.065 0.156 -0.183 0.252 -0.234 RESID 83 (F): 0.874 0.056 -0.234 -0.223 -0.595 -0.032 RESID 84 (A): -0.554 -0.169 0.213 0.969 0.018 -0.013 RESID 85 (A): -2.318 -0.160 0.165 -0.341 -0.221 -0.978 RESID 86 (M): 0.995 -0.020 0.564 0.226 0.632 0.253 RESID 87 (L): 2.961 -0.095 1.102 1.593 0.241 0.637 RESID 88 (Y): 1.460 -0.102 0.346 3.418 0.789 0.624 RESID 89 (S): 0.703 0.307 0.544 -1.599 1.857 -0.432 RESID 90 (V): 6.218 0.348 0.781 -0.649 2.675 -0.004 RESID 91 (D): 4.788 0.240 0.765 -1.139 -0.073 0.091 RESID 92 (E): -1.931 -0.218 0.232 0.721 0.974 -0.181 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 79 Average Difference: -0.038 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 89 Average Difference: 0.019 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 75 Average Difference: -0.162 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 82 Average Difference: -0.176 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.923 ppm Count: 75 Average Difference: -0.205 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 79 Average Difference: -0.159 +/- 0.548 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 174.408 1.632 RESID 11 (S): N 116.840 116.840 116.839 0.001 RESID 11 (S): HA 4.430 4.430 4.433 -0.003 RESID 11 (S): C 174.630 174.630 173.999 0.631 RESID 11 (S): CA 58.350 58.350 58.343 0.007 RESID 11 (S): CB 64.120 64.120 63.855 0.265 RESID 11 (S): H 8.360 8.360 8.381 -0.021 RESID 12 (S): N 118.030 118.030 117.830 0.200 RESID 12 (S): HA 4.440 4.440 4.577 -0.137 RESID 12 (S): C 174.880 174.880 174.015 0.865 RESID 12 (S): CA 58.680 58.680 58.782 -0.102 RESID 12 (S): CB 63.890 63.890 64.217 -0.327 RESID 12 (S): H 8.490 8.490 8.419 0.071 RESID 13 (G): N 110.450 110.450 109.508 0.942 RESID 13 (G): C 173.790 173.790 173.322 0.468 RESID 13 (G): CA 45.460 45.460 45.267 0.193 RESID 13 (G): H 8.390 8.390 8.348 0.042 RESID 14 (L): N 121.310 121.310 120.838 0.472 RESID 14 (L): HA 4.340 4.340 4.748 -0.408 RESID 14 (L): C 176.930 176.930 175.797 1.133 RESID 14 (L): CA 55.200 55.200 54.638 0.562 RESID 14 (L): CB 42.600 42.600 42.315 0.285 RESID 14 (L): H 8.020 8.020 7.877 0.143 RESID 15 (V): N 121.550 121.550 120.028 1.522 RESID 15 (V): HA 4.370 4.370 4.120 0.250 RESID 15 (V): CA 59.720 59.720 62.930 -3.210 RESID 15 (V): CB 32.770 32.770 31.981 0.789 RESID 15 (V): H 8.030 8.030 7.988 0.042 RESID 16 (P): HA 4.370 4.370 4.264 0.106 RESID 16 (P): C 176.720 176.720 176.819 -0.099 RESID 16 (P): CA 62.650 62.650 64.076 -1.426 RESID 16 (P): CB 32.240 32.240 31.781 0.459 RESID 17 (R): N 121.890 121.890 119.665 2.225 RESID 17 (R): HA 4.280 4.280 4.012 0.268 RESID 17 (R): C 176.940 176.940 176.284 0.656 RESID 17 (R): CA 56.360 56.360 56.857 -0.497 RESID 17 (R): CB 31.050 31.050 30.268 0.782 RESID 17 (R): H 8.450 8.450 7.880 0.570 RESID 18 (G): N 110.160 110.160 112.233 -2.073 RESID 18 (G): C 174.110 174.110 173.091 1.019 RESID 18 (G): CA 45.390 45.390 44.480 0.910 RESID 18 (G): H 8.480 8.480 8.176 0.304 RESID 19 (S): N 115.500 115.500 117.545 -2.045 RESID 19 (S): HA 4.400 4.400 4.580 -0.180 RESID 19 (S): C 174.380 174.380 172.985 1.395 RESID 19 (S): CA 58.610 58.610 57.253 1.357 RESID 19 (S): CB 63.830 63.830 64.227 -0.397 RESID 19 (S): H 8.210 8.210 7.795 0.415 RESID 20 (H): N 120.770 120.770 118.894 1.876 RESID 20 (H): HA 4.610 4.610 4.415 0.195 RESID 20 (H): C 174.870 174.870 174.389 0.481 RESID 20 (H): CA 56.130 56.130 56.562 -0.432 RESID 20 (H): CB 29.710 29.710 29.586 0.124 RESID 20 (H): H 8.590 8.590 8.666 -0.076 RESID 21 (M): N 121.440 121.440 124.560 -3.120 RESID 21 (M): HA 4.470 4.470 4.734 -0.264 RESID 21 (M): C 176.030 176.030 176.455 -0.425 RESID 21 (M): CA 55.490 55.490 54.418 1.072 RESID 21 (M): CB 33.170 33.170 31.307 1.863 RESID 21 (M): H 8.310 8.310 8.520 -0.210 RESID 22 (S): N 116.860 116.860 117.492 -0.632 RESID 22 (S): HA 4.430 4.430 4.623 -0.193 RESID 22 (S): C 174.630 174.630 175.312 -0.682 RESID 22 (S): CA 58.410 58.410 59.015 -0.605 RESID 22 (S): CB 64.030 64.030 64.000 0.030 RESID 22 (S): H 8.340 8.340 8.619 -0.279 RESID 23 (D): N 122.660 122.660 122.556 0.104 RESID 23 (D): HA 4.550 4.550 4.491 0.059 RESID 23 (D): C 176.860 176.860 177.715 -0.855 RESID 23 (D): CA 55.330 55.330 56.257 -0.927 RESID 23 (D): CB 41.000 41.000 40.651 0.349 RESID 23 (D): H 8.540 8.540 8.562 -0.021 RESID 24 (E): N 120.400 120.400 119.153 1.247 RESID 24 (E): HA 4.140 4.140 4.095 0.045 RESID 24 (E): C 177.540 177.540 177.288 0.252 RESID 24 (E): CA 58.360 58.360 58.516 -0.156 RESID 24 (E): CB 29.750 29.750 29.514 0.236 RESID 24 (E): H 8.610 8.610 8.424 0.186 RESID 25 (K): N 120.390 120.390 116.845 3.545 RESID 25 (K): HA 4.190 4.190 4.306 -0.116 RESID 25 (K): C 177.490 177.490 178.377 -0.887 RESID 25 (K): CA 58.110 58.110 58.194 -0.084 RESID 25 (K): CB 32.490 32.490 33.037 -0.547 RESID 25 (K): H 8.210 8.210 7.495 0.715 RESID 26 (T): N 114.880 114.880 116.015 -1.135 RESID 26 (T): HA 4.040 4.040 4.114 -0.074 RESID 26 (T): C 175.430 175.430 176.988 -1.558 RESID 26 (T): CA 64.620 64.620 65.774 -1.154 RESID 26 (T): CB 69.110 69.110 68.586 0.524 RESID 26 (T): H 8.080 8.080 7.483 0.597 RESID 27 (Q): N 120.940 120.940 120.460 0.480 RESID 27 (Q): HA 4.190 4.190 4.027 0.163 RESID 27 (Q): C 177.280 177.280 176.999 0.281 RESID 27 (Q): CA 57.550 57.550 58.551 -1.001 RESID 27 (Q): CB 29.090 29.090 28.355 0.735 RESID 27 (Q): H 8.240 8.240 7.819 0.421 RESID 28 (L): N 121.860 121.860 117.826 4.034 RESID 28 (L): HA 4.170 4.170 4.395 -0.225 RESID 28 (L): C 177.750 177.750 178.418 -0.668 RESID 28 (L): CA 57.080 57.080 55.543 1.537 RESID 28 (L): CB 42.270 42.270 42.611 -0.341 RESID 28 (L): H 7.950 7.950 7.403 0.547 RESID 29 (I): N 119.260 119.260 119.017 0.243 RESID 29 (I): HA 3.900 3.900 4.058 -0.158 RESID 29 (I): C 177.140 177.140 177.447 -0.307 RESID 29 (I): CA 63.300 63.300 63.074 0.226 RESID 29 (I): CB 38.280 38.280 36.903 1.377 RESID 29 (I): H 7.950 7.950 8.041 -0.091 RESID 30 (E): N 120.500 120.500 118.737 1.763 RESID 30 (E): HA 4.050 4.050 4.358 -0.308 RESID 30 (E): C 177.560 177.560 176.674 0.886 RESID 30 (E): CA 58.090 58.090 57.859 0.231 RESID 30 (E): CB 29.590 29.590 28.739 0.851 RESID 30 (E): H 8.220 8.220 8.088 0.132 RESID 31 (A): N 121.550 121.550 120.596 0.954 RESID 31 (A): HA 4.150 4.150 4.464 -0.314 RESID 31 (A): C 178.550 178.550 179.065 -0.515 RESID 31 (A): CA 53.800 53.800 53.840 -0.040 RESID 31 (A): CB 18.630 18.630 19.571 -0.941 RESID 31 (A): H 7.890 7.890 7.794 0.096 RESID 32 (F): N 117.240 117.240 118.034 -0.794 RESID 32 (F): HA 4.300 4.300 4.227 0.073 RESID 32 (F): C 176.210 176.210 176.817 -0.607 RESID 32 (F): CA 59.340 59.340 61.488 -2.148 RESID 32 (F): CB 39.750 39.750 39.032 0.718 RESID 32 (F): H 7.930 7.930 7.951 -0.021 RESID 33 (Y): N 119.050 119.050 116.420 2.630 RESID 33 (Y): HA 4.330 4.330 4.629 -0.299 RESID 33 (Y): C 175.680 175.680 175.478 0.202 RESID 33 (Y): CA 58.920 58.920 57.860 1.060 RESID 33 (Y): CB 38.540 38.540 37.120 1.420 RESID 33 (Y): H 7.950 7.950 8.390 -0.440 RESID 34 (N): N 118.390 118.390 118.909 -0.519 RESID 34 (N): HA 4.630 4.630 4.873 -0.243 RESID 34 (N): C 174.810 174.810 173.863 0.947 RESID 34 (N): CA 53.150 53.150 53.753 -0.603 RESID 34 (N): CB 38.980 38.980 39.824 -0.844 RESID 34 (N): H 7.960 7.960 7.870 0.090 RESID 35 (F): N 120.670 120.670 120.295 0.375 RESID 35 (F): HA 4.450 4.450 4.611 -0.161 RESID 35 (F): C 175.310 175.310 173.503 1.807 RESID 35 (F): CA 58.320 58.320 58.574 -0.254 RESID 35 (F): CB 39.420 39.420 40.052 -0.632 RESID 35 (F): H 7.830 7.830 8.011 -0.181 RESID 36 (D): N 122.400 122.400 122.611 -0.211 RESID 36 (D): HA 4.590 4.590 4.654 -0.064 RESID 36 (D): C 176.150 176.150 176.932 -0.782 RESID 36 (D): CA 54.070 54.070 53.397 0.673 RESID 36 (D): CB 41.320 41.320 41.025 0.295 RESID 36 (D): H 8.180 8.180 8.305 -0.125 RESID 37 (G): N 108.560 108.560 108.728 -0.168 RESID 37 (G): C 173.660 173.660 175.138 -1.478 RESID 37 (G): CA 45.610 45.610 46.001 -0.391 RESID 37 (G): H 7.680 7.680 7.917 -0.237 RESID 38 (D): N 120.010 120.010 118.207 1.803 RESID 38 (D): HA 4.600 4.600 4.636 -0.036 RESID 38 (D): CA 54.260 54.260 54.157 0.103 RESID 38 (D): CB 41.450 41.450 41.136 0.314 RESID 38 (D): H 8.220 8.220 8.164 0.056 RESID 39 (Y): N 121.030 121.030 119.731 1.299 RESID 39 (Y): HA 4.390 4.390 4.051 0.339 RESID 39 (Y): C 175.290 175.290 173.808 1.482 RESID 39 (Y): CA 58.200 58.200 58.735 -0.535 RESID 39 (Y): CB 39.170 39.170 37.776 1.394 RESID 39 (Y): H 8.090 8.090 8.278 -0.188 RESID 40 (D): N 122.020 122.020 121.998 0.022 RESID 40 (D): HA 4.600 4.600 4.644 -0.044 RESID 40 (D): C 175.970 175.970 175.971 -0.001 RESID 40 (D): CA 54.220 54.220 53.904 0.316 RESID 40 (D): CB 41.520 41.520 42.539 -1.019 RESID 40 (D): H 8.200 8.200 7.830 0.370 RESID 41 (G): N 108.330 108.330 108.385 -0.055 RESID 41 (G): C 173.000 173.000 174.005 -1.005 RESID 41 (G): CA 45.420 45.420 44.935 0.485 RESID 41 (G): H 7.830 7.830 8.490 -0.660 RESID 42 (F): N 118.600 118.600 119.431 -0.831 RESID 42 (F): HA 5.260 5.260 4.852 0.408 RESID 42 (F): C 175.660 175.660 174.045 1.615 RESID 42 (F): CA 57.160 57.160 57.625 -0.465 RESID 42 (F): CB 41.170 41.170 42.100 -0.930 RESID 42 (F): H 8.150 8.150 7.647 0.503 RESID 43 (V): N 119.180 119.180 125.221 -6.041 RESID 43 (V): HA 4.670 4.670 4.438 0.232 RESID 43 (V): C 175.110 175.110 174.521 0.589 RESID 43 (V): CA 60.620 60.620 60.519 0.101 RESID 43 (V): CB 32.880 32.880 34.954 -2.074 RESID 43 (V): H 9.070 9.070 8.359 0.711 RESID 44 (S): N 121.380 121.380 123.126 -1.746 RESID 44 (S): HA 4.570 4.570 4.207 0.363 RESID 44 (S): C 175.660 175.660 175.126 0.534 RESID 44 (S): CA 57.720 57.720 57.802 -0.082 RESID 44 (S): CB 63.690 63.690 62.939 0.751 RESID 44 (S): H 9.140 9.140 8.467 0.673 RESID 45 (V): N 122.720 122.720 123.316 -0.596 RESID 45 (V): HA 3.500 3.500 3.207 0.293 RESID 45 (V): C 177.240 177.240 177.323 -0.083 RESID 45 (V): CA 66.270 66.270 66.947 -0.677 RESID 45 (V): CB 31.450 31.450 30.853 0.597 RESID 45 (V): H 8.140 8.140 8.271 -0.131 RESID 46 (E): N 118.990 118.990 119.091 -0.101 RESID 46 (E): HA 3.980 3.980 3.761 0.219 RESID 46 (E): C 179.460 179.460 179.153 0.307 RESID 46 (E): CA 59.560 59.560 59.620 -0.060 RESID 46 (E): CB 29.160 29.160 28.843 0.317 RESID 46 (E): H 8.230 8.230 7.331 0.899 RESID 47 (E): N 120.120 120.120 118.205 1.915 RESID 47 (E): HA 4.080 4.080 4.174 -0.094 RESID 47 (E): C 179.170 179.170 178.567 0.603 RESID 47 (E): CA 58.890 58.890 58.201 0.689 RESID 47 (E): CB 29.820 29.820 29.356 0.464 RESID 47 (E): H 7.880 7.880 8.043 -0.163 RESID 48 (F): N 120.830 120.830 120.813 0.017 RESID 48 (F): HA 4.190 4.190 4.315 -0.125 RESID 48 (F): C 176.920 176.920 177.632 -0.712 RESID 48 (F): CA 60.870 60.870 60.249 0.621 RESID 48 (F): CB 39.260 39.260 39.073 0.187 RESID 48 (F): H 8.600 8.600 8.049 0.551 RESID 49 (R): N 118.470 118.470 119.657 -1.187 RESID 49 (R): HA 3.860 3.860 4.089 -0.229 RESID 49 (R): C 178.090 178.090 178.665 -0.575 RESID 49 (R): CA 60.070 60.070 60.409 -0.339 RESID 49 (R): CB 30.140 30.140 29.963 0.177 RESID 49 (R): H 8.650 8.650 9.079 -0.429 RESID 50 (G): N 105.080 105.080 105.284 -0.204 RESID 50 (G): C 175.090 175.090 175.920 -0.830 RESID 50 (G): CA 46.680 46.680 46.949 -0.269 RESID 50 (G): H 7.620 7.620 7.932 -0.312 RESID 51 (I): N 121.440 121.440 121.574 -0.134 RESID 51 (I): HA 3.830 3.830 4.054 -0.224 RESID 51 (I): C 178.300 178.300 177.410 0.890 RESID 51 (I): CA 63.840 63.840 64.085 -0.245 RESID 51 (I): CB 38.310 38.310 38.666 -0.356 RESID 51 (I): H 7.470 7.470 7.410 0.060 RESID 52 (I): N 118.930 118.930 120.041 -1.111 RESID 52 (I): HA 3.740 3.740 3.831 -0.091 RESID 52 (I): CA 63.760 63.760 62.930 0.830 RESID 52 (I): CB 38.030 38.030 36.543 1.487 RESID 52 (I): H 7.790 7.790 8.556 -0.766 RESID 53 (R): N 120.140 120.140 119.309 0.831 RESID 53 (R): HA 4.090 4.090 4.054 0.036 RESID 53 (R): C 177.380 177.380 177.453 -0.073 RESID 53 (R): CA 60.110 60.110 59.279 0.831 RESID 53 (R): CB 29.580 29.580 30.389 -0.809 RESID 53 (R): H 7.930 7.930 8.419 -0.489 RESID 54 (D): N 117.500 117.500 116.513 0.987 RESID 54 (D): HA 4.600 4.600 4.841 -0.241 RESID 54 (D): C 176.930 176.930 176.154 0.776 RESID 54 (D): CA 55.540 55.540 54.070 1.470 RESID 54 (D): CB 41.100 41.100 41.566 -0.466 RESID 54 (D): H 7.870 7.870 8.137 -0.267 RESID 55 (G): N 106.370 106.370 108.053 -1.683 RESID 55 (G): C 173.460 173.460 173.980 -0.520 RESID 55 (G): CA 46.000 46.000 45.442 0.558 RESID 55 (G): H 7.880 7.880 7.755 0.125 RESID 56 (L): N 122.630 122.630 122.722 -0.092 RESID 56 (L): HA 4.770 4.770 4.743 0.027 RESID 56 (L): CA 52.490 52.490 52.221 0.269 RESID 56 (L): CB 43.120 43.120 42.303 0.817 RESID 56 (L): H 8.220 8.220 7.942 0.278 RESID 57 (P): HA 4.580 4.580 4.474 0.106 RESID 57 (P): C 176.150 176.150 175.522 0.628 RESID 57 (P): CA 62.420 62.420 62.926 -0.506 RESID 57 (P): CB 30.740 30.740 30.879 -0.139 RESID 58 (M): N 121.810 121.810 123.712 -1.902 RESID 58 (M): HA 4.630 4.630 4.576 0.054 RESID 58 (M): C 176.150 176.150 175.026 1.124 RESID 58 (M): CA 55.560 55.560 54.612 0.948 RESID 58 (M): CB 36.820 36.820 36.310 0.510 RESID 58 (M): H 7.690 7.690 7.760 -0.070 RESID 59 (T): N 114.180 114.180 115.025 -0.845 RESID 59 (T): HA 4.450 4.450 4.423 0.027 RESID 59 (T): C 175.170 175.170 175.717 -0.547 RESID 59 (T): CA 60.780 60.780 60.227 0.553 RESID 59 (T): CB 71.060 71.060 69.615 1.445 RESID 59 (T): H 8.940 8.940 8.250 0.690 RESID 60 (E): N 120.620 120.620 125.210 -4.590 RESID 60 (E): HA 4.010 4.010 3.677 0.333 RESID 60 (E): C 179.010 179.010 178.080 0.930 RESID 60 (E): CA 59.820 59.820 59.746 0.074 RESID 60 (E): CB 29.050 29.050 28.628 0.422 RESID 60 (E): H 8.850 8.850 8.886 -0.036 RESID 61 (A): N 121.080 121.080 122.154 -1.074 RESID 61 (A): HA 4.140 4.140 3.952 0.188 RESID 61 (A): C 180.350 180.350 180.019 0.331 RESID 61 (A): CA 55.090 55.090 55.155 -0.065 RESID 61 (A): CB 18.210 18.210 17.773 0.437 RESID 61 (A): H 8.370 8.370 8.394 -0.024 RESID 62 (E): N 118.890 118.890 118.872 0.018 RESID 62 (E): HA 4.000 4.000 3.532 0.468 RESID 62 (E): C 179.690 179.690 178.692 0.998 RESID 62 (E): CA 58.990 58.990 58.342 0.648 RESID 62 (E): CB 30.310 30.310 28.502 1.808 RESID 62 (E): H 7.680 7.680 7.603 0.077 RESID 63 (I): N 122.340 122.340 119.888 2.452 RESID 63 (I): HA 3.570 3.570 3.211 0.359 RESID 63 (I): C 177.260 177.260 178.215 -0.955 RESID 63 (I): CA 65.890 65.890 64.643 1.247 RESID 63 (I): CB 37.980 37.980 36.888 1.092 RESID 63 (I): H 8.420 8.420 7.609 0.811 RESID 64 (T): N 116.970 116.970 115.527 1.443 RESID 64 (T): HA 3.940 3.940 3.878 0.062 RESID 64 (T): C 176.520 176.520 176.748 -0.228 RESID 64 (T): CA 67.060 67.060 67.296 -0.236 RESID 64 (T): CB 68.750 68.750 68.339 0.411 RESID 64 (T): H 8.310 8.310 8.416 -0.106 RESID 65 (E): N 120.760 120.760 119.912 0.848 RESID 65 (E): HA 4.030 4.030 4.169 -0.139 RESID 65 (E): C 175.830 175.830 178.809 -2.979 RESID 65 (E): CA 59.500 59.500 58.855 0.645 RESID 65 (E): CB 29.770 29.770 29.630 0.140 RESID 65 (E): H 7.970 7.970 8.485 -0.515 RESID 66 (F): N 120.940 120.940 117.985 2.955 RESID 66 (F): HA 4.240 4.240 4.378 -0.138 RESID 66 (F): C 177.330 177.330 177.106 0.224 RESID 66 (F): CA 61.200 61.200 58.160 3.040 RESID 66 (F): CB 38.530 38.530 39.091 -0.561 RESID 66 (F): H 8.100 8.100 7.796 0.304 RESID 67 (F): N 118.110 118.110 119.413 -1.303 RESID 67 (F): HA 3.950 3.950 4.399 -0.449 RESID 67 (F): C 178.090 178.090 177.945 0.145 RESID 67 (F): CA 61.200 61.200 59.062 2.138 RESID 67 (F): CB 38.250 38.250 38.467 -0.216 RESID 67 (F): H 8.380 8.380 8.713 -0.333 RESID 68 (E): N 119.650 119.650 118.026 1.624 RESID 68 (E): HA 4.010 4.010 4.566 -0.556 RESID 68 (E): C 177.910 177.910 176.978 0.932 RESID 68 (E): CA 59.240 59.240 57.963 1.277 RESID 68 (E): CB 29.370 29.370 30.114 -0.744 RESID 68 (E): H 8.230 8.230 8.126 0.104 RESID 69 (A): N 119.090 119.090 120.239 -1.149 RESID 69 (A): HA 4.180 4.180 4.426 -0.246 RESID 69 (A): C 179.030 179.030 178.274 0.756 RESID 69 (A): CA 53.600 53.600 53.418 0.182 RESID 69 (A): CB 18.780 18.780 18.660 0.120 RESID 69 (A): H 7.340 7.340 7.726 -0.386 RESID 70 (A): N 118.670 118.670 120.103 -1.433 RESID 70 (A): HA 4.020 4.020 4.294 -0.274 RESID 70 (A): C 176.820 176.820 176.643 0.177 RESID 70 (A): CA 53.090 53.090 52.645 0.445 RESID 70 (A): CB 19.610 19.610 20.310 -0.700 RESID 70 (A): H 8.050 8.050 7.799 0.251 RESID 71 (D): N 116.780 116.780 117.513 -0.733 RESID 71 (D): HA 5.220 5.220 5.126 0.094 RESID 71 (D): CA 52.150 52.150 50.916 1.234 RESID 71 (D): CB 40.910 40.910 43.259 -2.349 RESID 71 (D): H 8.010 8.010 7.582 0.428 RESID 72 (P): HA 4.470 4.470 4.355 0.115 RESID 72 (P): C 177.970 177.970 177.168 0.802 RESID 72 (P): CA 64.910 64.910 64.629 0.281 RESID 72 (P): CB 31.880 31.880 32.319 -0.440 RESID 73 (N): N 114.930 114.930 114.340 0.590 RESID 73 (N): HA 4.880 4.880 4.652 0.228 RESID 73 (N): C 174.880 174.880 174.950 -0.070 RESID 73 (N): CA 52.840 52.840 53.526 -0.686 RESID 73 (N): CB 38.380 38.380 38.420 -0.040 RESID 73 (N): H 9.030 9.030 8.379 0.651 RESID 74 (N): N 118.340 118.340 114.100 4.240 RESID 74 (N): HA 4.360 4.360 4.521 -0.161 RESID 74 (N): CA 54.590 54.590 54.070 0.520 RESID 74 (N): CB 37.160 37.160 36.538 0.622 RESID 74 (N): H 8.320 8.320 8.767 -0.447 RESID 75 (T): N 113.450 113.450 115.729 -2.279 RESID 75 (T): HA 4.210 4.210 4.449 -0.239 RESID 75 (T): CA 63.410 63.410 60.786 2.624 RESID 75 (T): CB 70.540 70.540 67.783 2.757 RESID 75 (T): H 9.870 9.870 8.741 1.129 RESID 76 (G): N 111.810 111.810 109.434 2.376 RESID 76 (G): C 173.670 173.670 173.696 -0.026 RESID 76 (G): CA 45.120 45.120 45.903 -0.783 RESID 76 (G): H 10.250 10.250 7.618 2.632 RESID 77 (F): N 120.560 120.560 118.107 2.453 RESID 77 (F): HA 5.150 5.150 4.840 0.310 RESID 77 (F): CA 57.180 57.180 57.283 -0.103 RESID 77 (F): CB 43.500 43.500 42.334 1.166 RESID 77 (F): H 8.110 8.110 7.478 0.632 RESID 78 (I): N 116.410 116.410 122.563 -6.153 RESID 78 (I): HA 4.390 4.390 4.253 0.137 RESID 78 (I): C 174.770 174.770 174.217 0.553 RESID 78 (I): CA 59.190 59.190 59.798 -0.608 RESID 78 (I): CB 41.180 41.180 40.286 0.894 RESID 78 (I): H 8.930 8.930 7.944 0.986 RESID 79 (D): N 125.220 125.220 124.739 0.481 RESID 79 (D): HA 4.500 4.500 3.717 0.783 RESID 79 (D): C 176.490 176.490 176.693 -0.203 RESID 79 (D): CA 53.310 53.310 51.565 1.745 RESID 79 (D): CB 41.370 41.370 40.760 0.610 RESID 79 (D): H 8.610 8.610 8.567 0.043 RESID 80 (Y): N 125.760 125.760 128.049 -2.289 RESID 80 (Y): HA 3.990 3.990 3.834 0.156 RESID 80 (Y): C 177.140 177.140 176.608 0.532 RESID 80 (Y): CA 61.580 61.580 61.903 -0.323 RESID 80 (Y): CB 38.890 38.890 38.488 0.402 RESID 80 (Y): H 8.460 8.460 7.667 0.793 RESID 81 (K): N 118.320 118.320 117.324 0.996 RESID 81 (K): HA 3.900 3.900 3.951 -0.051 RESID 81 (K): C 179.090 179.090 178.472 0.618 RESID 81 (K): CA 59.580 59.580 59.593 -0.013 RESID 81 (K): CB 31.760 31.760 32.177 -0.417 RESID 81 (K): H 8.410 8.410 8.272 0.138 RESID 82 (A): N 122.050 122.050 121.769 0.281 RESID 82 (A): HA 4.130 4.130 4.119 0.011 RESID 82 (A): C 179.740 179.740 179.590 0.150 RESID 82 (A): CA 54.520 54.520 54.693 -0.173 RESID 82 (A): CB 18.540 18.540 18.303 0.237 RESID 82 (A): H 7.770 7.770 7.810 -0.040 RESID 83 (F): N 117.810 117.810 116.808 1.002 RESID 83 (F): HA 4.290 4.290 4.350 -0.060 RESID 83 (F): C 176.460 176.460 176.327 0.133 RESID 83 (F): CA 60.030 60.030 59.630 0.400 RESID 83 (F): CB 39.520 39.520 39.709 -0.189 RESID 83 (F): H 7.780 7.780 7.827 -0.046 RESID 84 (A): N 121.530 121.530 121.954 -0.424 RESID 84 (A): HA 3.660 3.660 4.014 -0.354 RESID 84 (A): C 179.010 179.010 179.370 -0.360 RESID 84 (A): CA 55.030 55.030 54.297 0.733 RESID 84 (A): CB 18.130 18.130 18.447 -0.317 RESID 84 (A): H 8.290 8.290 8.135 0.155 RESID 85 (A): N 117.720 117.720 121.088 -3.368 RESID 85 (A): HA 4.080 4.080 4.191 -0.111 RESID 85 (A): C 179.570 179.570 178.102 1.468 RESID 85 (A): CA 54.370 54.370 53.983 0.387 RESID 85 (A): CB 18.290 18.290 18.554 -0.264 RESID 85 (A): H 7.700 7.700 8.463 -0.763 RESID 86 (M): N 116.570 116.570 116.730 -0.160 RESID 86 (M): HA 4.160 4.160 4.163 -0.003 RESID 86 (M): C 177.360 177.360 176.925 0.435 RESID 86 (M): CA 57.380 57.380 57.342 0.038 RESID 86 (M): CB 32.720 32.720 32.448 0.272 RESID 86 (M): H 7.560 7.560 7.830 -0.270 RESID 87 (L): N 119.090 119.090 116.633 2.457 RESID 87 (L): HA 3.970 3.970 4.229 -0.259 RESID 87 (L): C 177.420 177.420 177.104 0.316 RESID 87 (L): CA 56.290 56.290 55.639 0.651 RESID 87 (L): CB 42.280 42.280 42.462 -0.182 RESID 87 (L): H 7.570 7.570 7.156 0.414 RESID 88 (Y): N 117.060 117.060 115.785 1.275 RESID 88 (Y): HA 4.590 4.590 4.708 -0.118 RESID 88 (Y): C 175.870 175.870 175.496 0.374 RESID 88 (Y): CA 57.840 57.840 54.838 3.002 RESID 88 (Y): CB 38.640 38.640 38.098 0.542 RESID 88 (Y): H 7.740 7.740 7.047 0.693 RESID 89 (S): N 115.980 115.980 118.652 -2.672 RESID 89 (S): HA 4.440 4.440 4.335 0.105 RESID 89 (S): C 174.460 174.460 174.896 -0.436 RESID 89 (S): CA 58.350 58.350 59.925 -1.575 RESID 89 (S): CB 63.990 63.990 61.412 2.578 RESID 89 (S): H 7.880 7.880 8.239 -0.359 RESID 90 (V): N 120.910 120.910 118.964 1.946 RESID 90 (V): HA 4.140 4.140 4.443 -0.303 RESID 90 (V): C 175.720 175.720 174.066 1.654 RESID 90 (V): CA 62.270 62.270 61.338 0.932 RESID 90 (V): CB 32.840 32.840 32.566 0.274 RESID 90 (V): H 8.020 8.020 7.986 0.034 RESID 91 (D): N 123.620 123.620 119.652 3.968 RESID 91 (D): HA 4.630 4.630 4.844 -0.214 RESID 91 (D): C 176.000 176.000 175.362 0.638 RESID 91 (D): CA 54.510 54.510 53.562 0.948 RESID 91 (D): CB 41.440 41.440 42.294 -0.854 RESID 91 (D): H 8.310 8.310 8.029 0.281 RESID 92 (E): N 122.170 122.170 121.219 0.951 RESID 92 (E): HA 4.360 4.360 4.480 -0.120 RESID 92 (E): C 175.660 175.660 176.417 -0.757 RESID 92 (E): CA 56.490 56.490 56.024 0.466 RESID 92 (E): CB 32.850 32.850 30.870 1.980 RESID 92 (E): H 8.320 8.320 8.492 -0.172 N HA C CA CB H RESID 11 (S): 0.001 -0.003 0.631 0.007 0.265 -0.021 RESID 12 (S): 0.200 -0.137 0.865 -0.102 -0.327 0.071 RESID 13 (G): 0.942 ----- 0.468 0.193 ----- 0.042 RESID 14 (L): 0.472 -0.408 1.133 0.562 0.285 0.143 RESID 15 (V): 1.522 0.250 ----- -3.210 0.789 0.042 RESID 16 (P): ----- 0.106 -0.099 -1.426 0.459 ----- RESID 17 (R): 2.225 0.268 0.656 -0.497 0.782 0.570 RESID 18 (G): -2.073 ----- 1.019 0.910 ----- 0.304 RESID 19 (S): -2.045 -0.180 1.395 1.357 -0.397 0.415 RESID 20 (H): 1.876 0.195 0.481 -0.432 0.124 -0.076 RESID 21 (M): -3.120 -0.264 -0.425 1.072 1.863 -0.210 RESID 22 (S): -0.632 -0.193 -0.682 -0.605 0.030 -0.279 RESID 23 (D): 0.104 0.059 -0.855 -0.927 0.349 -0.021 RESID 24 (E): 1.247 0.045 0.252 -0.156 0.236 0.186 RESID 25 (K): 3.545 -0.116 -0.887 -0.084 -0.547 0.715 RESID 26 (T): -1.135 -0.074 -1.558 -1.154 0.524 0.597 RESID 27 (Q): 0.480 0.163 0.281 -1.001 0.735 0.421 RESID 28 (L): 4.034 -0.225 -0.668 1.537 -0.341 0.547 RESID 29 (I): 0.243 -0.158 -0.307 0.226 1.377 -0.091 RESID 30 (E): 1.763 -0.308 0.886 0.231 0.851 0.132 RESID 31 (A): 0.954 -0.314 -0.515 -0.040 -0.941 0.096 RESID 32 (F): -0.794 0.073 -0.607 -2.148 0.718 -0.021 RESID 33 (Y): 2.630 -0.299 0.202 1.060 1.420 -0.440 RESID 34 (N): -0.519 -0.243 0.947 -0.603 -0.844 0.090 RESID 35 (F): 0.375 -0.161 1.807 -0.254 -0.632 -0.181 RESID 36 (D): -0.211 -0.064 -0.782 0.673 0.295 -0.125 RESID 37 (G): -0.168 ----- -1.478 -0.391 ----- -0.237 RESID 38 (D): 1.803 -0.036 ----- 0.103 0.314 0.056 RESID 39 (Y): 1.299 0.339 1.482 -0.535 1.394 -0.188 RESID 40 (D): 0.022 -0.044 -0.001 0.316 -1.019 0.370 RESID 41 (G): -0.055 ----- -1.005 0.485 ----- -0.660 RESID 42 (F): -0.831 0.408 1.615 -0.465 -0.930 0.503 RESID 43 (V): -6.041 0.232 0.589 0.101 -2.074 0.711 RESID 44 (S): -1.746 0.363 0.534 -0.082 0.751 0.673 RESID 45 (V): -0.596 0.293 -0.083 -0.677 0.597 -0.131 RESID 46 (E): -0.101 0.219 0.307 -0.060 0.317 0.899 RESID 47 (E): 1.915 -0.094 0.603 0.689 0.464 -0.163 RESID 48 (F): 0.017 -0.125 -0.712 0.621 0.187 0.551 RESID 49 (R): -1.187 -0.229 -0.575 -0.339 0.177 -0.429 RESID 50 (G): -0.204 ----- -0.830 -0.269 ----- -0.312 RESID 51 (I): -0.134 -0.224 0.890 -0.245 -0.356 0.060 RESID 52 (I): -1.111 -0.091 ----- 0.830 1.487 -0.766 RESID 53 (R): 0.831 0.036 -0.073 0.831 -0.809 -0.489 RESID 54 (D): 0.987 -0.241 0.776 1.470 -0.466 -0.267 RESID 55 (G): -1.683 ----- -0.520 0.558 ----- 0.125 RESID 56 (L): -0.092 0.027 ----- 0.269 0.817 0.278 RESID 57 (P): ----- 0.106 0.628 -0.506 -0.139 ----- RESID 58 (M): -1.902 0.054 1.124 0.948 0.510 -0.070 RESID 59 (T): -0.845 0.027 -0.547 0.553 1.445 0.690 RESID 60 (E): -4.590 0.333 0.930 0.074 0.422 -0.036 RESID 61 (A): -1.074 0.188 0.331 -0.065 0.437 -0.024 RESID 62 (E): 0.018 0.468 0.998 0.648 1.808 0.077 RESID 63 (I): 2.452 0.359 -0.955 1.247 1.092 0.811 RESID 64 (T): 1.443 0.062 -0.228 -0.236 0.411 -0.106 RESID 65 (E): 0.848 -0.139 -2.979 0.645 0.140 -0.515 RESID 66 (F): 2.955 -0.138 0.224 3.040 -0.561 0.304 RESID 67 (F): -1.303 -0.449 0.145 2.138 -0.216 -0.333 RESID 68 (E): 1.624 -0.556 0.932 1.277 -0.744 0.104 RESID 69 (A): -1.149 -0.246 0.756 0.182 0.120 -0.386 RESID 70 (A): -1.433 -0.274 0.177 0.445 -0.700 0.251 RESID 71 (D): -0.733 0.094 ----- 1.234 -2.349 0.428 RESID 72 (P): ----- 0.115 0.802 0.281 -0.440 ----- RESID 73 (N): 0.590 0.228 -0.070 -0.686 -0.040 0.651 RESID 74 (N): 4.240 -0.161 ----- 0.520 0.622 -0.447 RESID 75 (T): -2.279 -0.239 ----- 2.624 2.757 1.129 RESID 76 (G): 2.376 ----- -0.026 -0.783 ----- 2.632 RESID 77 (F): 2.453 0.310 ----- -0.103 1.166 0.632 RESID 78 (I): -6.153 0.137 0.553 -0.608 0.894 0.986 RESID 79 (D): 0.481 0.783 -0.203 1.745 0.610 0.043 RESID 80 (Y): -2.289 0.156 0.532 -0.323 0.402 0.793 RESID 81 (K): 0.996 -0.051 0.618 -0.013 -0.417 0.138 RESID 82 (A): 0.281 0.011 0.150 -0.173 0.237 -0.040 RESID 83 (F): 1.002 -0.060 0.133 0.400 -0.189 -0.046 RESID 84 (A): -0.424 -0.354 -0.360 0.733 -0.317 0.155 RESID 85 (A): -3.368 -0.111 1.468 0.387 -0.264 -0.763 RESID 86 (M): -0.160 -0.003 0.435 0.038 0.272 -0.270 RESID 87 (L): 2.457 -0.259 0.316 0.651 -0.182 0.414 RESID 88 (Y): 1.275 -0.118 0.374 3.002 0.542 0.693 RESID 89 (S): -2.672 0.105 -0.436 -1.575 2.578 -0.359 RESID 90 (V): 1.946 -0.303 1.654 0.932 0.274 0.034 RESID 91 (D): 3.968 -0.214 0.638 0.948 -0.854 0.281 RESID 92 (E): 0.951 -0.120 -0.757 0.466 1.980 -0.172 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 79 Average Difference: -0.088 +/- 1.994 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 89 Average Difference: 0.009 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 75 Average Difference: -0.189 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 82 Average Difference: -0.225 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 75 Average Difference: -0.256 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 79 Average Difference: -0.141 +/- 0.501 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 175.170 0.870 RESID 11 (S): N 116.840 116.840 116.071 0.769 RESID 11 (S): HA 4.430 4.430 4.476 -0.046 RESID 11 (S): C 174.630 174.630 174.780 -0.150 RESID 11 (S): CA 58.350 58.350 59.002 -0.652 RESID 11 (S): CB 64.120 64.120 63.474 0.646 RESID 11 (S): H 8.360 8.360 8.775 -0.415 RESID 12 (S): N 118.030 118.030 118.078 -0.048 RESID 12 (S): HA 4.440 4.440 4.495 -0.055 RESID 12 (S): C 174.880 174.880 174.318 0.562 RESID 12 (S): CA 58.680 58.680 58.489 0.191 RESID 12 (S): CB 63.890 63.890 63.894 -0.004 RESID 12 (S): H 8.490 8.490 8.214 0.276 RESID 13 (G): N 110.450 110.450 108.520 1.930 RESID 13 (G): C 173.790 173.790 172.789 1.001 RESID 13 (G): CA 45.460 45.460 44.452 1.008 RESID 13 (G): H 8.390 8.390 8.038 0.352 RESID 14 (L): N 121.310 121.310 118.819 2.491 RESID 14 (L): HA 4.340 4.340 5.116 -0.776 RESID 14 (L): C 176.930 176.930 177.006 -0.076 RESID 14 (L): CA 55.200 55.200 54.693 0.507 RESID 14 (L): CB 42.600 42.600 42.678 -0.079 RESID 14 (L): H 8.020 8.020 8.790 -0.770 RESID 15 (V): N 121.550 121.550 115.173 6.377 RESID 15 (V): HA 4.370 4.370 4.468 -0.098 RESID 15 (V): CA 59.720 59.720 60.218 -0.498 RESID 15 (V): CB 32.770 32.770 33.094 -0.324 RESID 15 (V): H 8.030 8.030 7.670 0.360 RESID 16 (P): HA 4.370 4.370 4.205 0.165 RESID 16 (P): C 176.720 176.720 177.184 -0.464 RESID 16 (P): CA 62.650 62.650 64.860 -2.210 RESID 16 (P): CB 32.240 32.240 32.163 0.077 RESID 17 (R): N 121.890 121.890 115.136 6.754 RESID 17 (R): HA 4.280 4.280 4.269 0.011 RESID 17 (R): C 176.940 176.940 175.938 1.002 RESID 17 (R): CA 56.360 56.360 56.064 0.296 RESID 17 (R): CB 31.050 31.050 30.596 0.454 RESID 17 (R): H 8.450 8.450 7.811 0.639 RESID 18 (G): N 110.160 110.160 110.502 -0.342 RESID 18 (G): C 174.110 174.110 174.166 -0.056 RESID 18 (G): CA 45.390 45.390 46.581 -1.191 RESID 18 (G): H 8.480 8.480 8.607 -0.127 RESID 19 (S): N 115.500 115.500 113.565 1.935 RESID 19 (S): HA 4.400 4.400 4.542 -0.142 RESID 19 (S): C 174.380 174.380 172.798 1.582 RESID 19 (S): CA 58.610 58.610 58.597 0.013 RESID 19 (S): CB 63.830 63.830 64.145 -0.315 RESID 19 (S): H 8.210 8.210 7.621 0.589 RESID 20 (H): N 120.770 120.770 121.630 -0.860 RESID 20 (H): HA 4.610 4.610 4.905 -0.295 RESID 20 (H): C 174.870 174.870 174.230 0.640 RESID 20 (H): CA 56.130 56.130 56.963 -0.833 RESID 20 (H): CB 29.710 29.710 30.894 -1.184 RESID 20 (H): H 8.590 8.590 8.827 -0.237 RESID 21 (M): N 121.440 121.440 119.185 2.255 RESID 21 (M): HA 4.470 4.470 4.538 -0.068 RESID 21 (M): C 176.030 176.030 175.570 0.460 RESID 21 (M): CA 55.490 55.490 55.648 -0.158 RESID 21 (M): CB 33.170 33.170 33.282 -0.112 RESID 21 (M): H 8.310 8.310 8.076 0.234 RESID 22 (S): N 116.860 116.860 117.196 -0.336 RESID 22 (S): HA 4.430 4.430 4.478 -0.048 RESID 22 (S): C 174.630 174.630 175.618 -0.988 RESID 22 (S): CA 58.410 58.410 59.243 -0.834 RESID 22 (S): CB 64.030 64.030 63.431 0.599 RESID 22 (S): H 8.340 8.340 8.541 -0.201 RESID 23 (D): N 122.660 122.660 122.211 0.449 RESID 23 (D): HA 4.550 4.550 4.459 0.091 RESID 23 (D): C 176.860 176.860 177.242 -0.382 RESID 23 (D): CA 55.330 55.330 55.917 -0.587 RESID 23 (D): CB 41.000 41.000 40.433 0.567 RESID 23 (D): H 8.540 8.540 8.517 0.023 RESID 24 (E): N 120.400 120.400 118.361 2.039 RESID 24 (E): HA 4.140 4.140 4.083 0.057 RESID 24 (E): C 177.540 177.540 177.333 0.207 RESID 24 (E): CA 58.360 58.360 58.518 -0.158 RESID 24 (E): CB 29.750 29.750 29.605 0.145 RESID 24 (E): H 8.610 8.610 8.057 0.553 RESID 25 (K): N 120.390 120.390 117.000 3.390 RESID 25 (K): HA 4.190 4.190 4.262 -0.072 RESID 25 (K): C 177.490 177.490 178.300 -0.810 RESID 25 (K): CA 58.110 58.110 58.097 0.013 RESID 25 (K): CB 32.490 32.490 32.879 -0.389 RESID 25 (K): H 8.210 8.210 7.475 0.735 RESID 26 (T): N 114.880 114.880 115.993 -1.113 RESID 26 (T): HA 4.040 4.040 4.047 -0.007 RESID 26 (T): C 175.430 175.430 176.933 -1.503 RESID 26 (T): CA 64.620 64.620 65.725 -1.105 RESID 26 (T): CB 69.110 69.110 68.559 0.551 RESID 26 (T): H 8.080 8.080 7.416 0.664 RESID 27 (Q): N 120.940 120.940 120.555 0.385 RESID 27 (Q): HA 4.190 4.190 4.078 0.112 RESID 27 (Q): C 177.280 177.280 177.629 -0.349 RESID 27 (Q): CA 57.550 57.550 58.584 -1.034 RESID 27 (Q): CB 29.090 29.090 28.201 0.889 RESID 27 (Q): H 8.240 8.240 7.862 0.378 RESID 28 (L): N 121.860 121.860 118.669 3.191 RESID 28 (L): HA 4.170 4.170 4.421 -0.251 RESID 28 (L): C 177.750 177.750 177.902 -0.152 RESID 28 (L): CA 57.080 57.080 55.334 1.746 RESID 28 (L): CB 42.270 42.270 42.561 -0.291 RESID 28 (L): H 7.950 7.950 7.478 0.472 RESID 29 (I): N 119.260 119.260 119.266 -0.006 RESID 29 (I): HA 3.900 3.900 3.787 0.113 RESID 29 (I): C 177.140 177.140 177.434 -0.294 RESID 29 (I): CA 63.300 63.300 63.154 0.146 RESID 29 (I): CB 38.280 38.280 36.802 1.478 RESID 29 (I): H 7.950 7.950 7.884 0.066 RESID 30 (E): N 120.500 120.500 120.300 0.200 RESID 30 (E): HA 4.050 4.050 4.404 -0.354 RESID 30 (E): C 177.560 177.560 176.624 0.936 RESID 30 (E): CA 58.090 58.090 57.751 0.339 RESID 30 (E): CB 29.590 29.590 29.315 0.275 RESID 30 (E): H 8.220 8.220 8.060 0.160 RESID 31 (A): N 121.550 121.550 120.265 1.285 RESID 31 (A): HA 4.150 4.150 4.615 -0.465 RESID 31 (A): C 178.550 178.550 178.936 -0.386 RESID 31 (A): CA 53.800 53.800 53.828 -0.028 RESID 31 (A): CB 18.630 18.630 19.550 -0.920 RESID 31 (A): H 7.890 7.890 7.667 0.223 RESID 32 (F): N 117.240 117.240 117.767 -0.527 RESID 32 (F): HA 4.300 4.300 4.186 0.114 RESID 32 (F): C 176.210 176.210 176.511 -0.301 RESID 32 (F): CA 59.340 59.340 60.363 -1.023 RESID 32 (F): CB 39.750 39.750 38.838 0.912 RESID 32 (F): H 7.930 7.930 7.824 0.106 RESID 33 (Y): N 119.050 119.050 118.525 0.525 RESID 33 (Y): HA 4.330 4.330 4.610 -0.280 RESID 33 (Y): C 175.680 175.680 174.938 0.742 RESID 33 (Y): CA 58.920 58.920 57.857 1.063 RESID 33 (Y): CB 38.540 38.540 36.797 1.743 RESID 33 (Y): H 7.950 7.950 8.449 -0.499 RESID 34 (N): N 118.390 118.390 117.809 0.581 RESID 34 (N): HA 4.630 4.630 4.756 -0.126 RESID 34 (N): C 174.810 174.810 174.580 0.230 RESID 34 (N): CA 53.150 53.150 53.036 0.114 RESID 34 (N): CB 38.980 38.980 38.474 0.506 RESID 34 (N): H 7.960 7.960 7.585 0.375 RESID 35 (F): N 120.670 120.670 120.666 0.004 RESID 35 (F): HA 4.450 4.450 4.336 0.114 RESID 35 (F): C 175.310 175.310 173.387 1.923 RESID 35 (F): CA 58.320 58.320 58.499 -0.179 RESID 35 (F): CB 39.420 39.420 39.465 -0.045 RESID 35 (F): H 7.830 7.830 7.875 -0.045 RESID 36 (D): N 122.400 122.400 124.499 -2.099 RESID 36 (D): HA 4.590 4.590 4.362 0.228 RESID 36 (D): C 176.150 176.150 174.914 1.236 RESID 36 (D): CA 54.070 54.070 54.751 -0.681 RESID 36 (D): CB 41.320 41.320 41.434 -0.114 RESID 36 (D): H 8.180 8.180 8.090 0.090 RESID 37 (G): N 108.560 108.560 108.943 -0.383 RESID 37 (G): C 173.660 173.660 174.443 -0.783 RESID 37 (G): CA 45.610 45.610 45.530 0.080 RESID 37 (G): H 7.680 7.680 8.230 -0.550 RESID 38 (D): N 120.010 120.010 118.412 1.598 RESID 38 (D): HA 4.600 4.600 4.779 -0.179 RESID 38 (D): CA 54.260 54.260 54.016 0.244 RESID 38 (D): CB 41.450 41.450 40.906 0.544 RESID 38 (D): H 8.220 8.220 8.003 0.217 RESID 39 (Y): N 121.030 121.030 120.026 1.004 RESID 39 (Y): HA 4.390 4.390 4.632 -0.242 RESID 39 (Y): C 175.290 175.290 175.423 -0.133 RESID 39 (Y): CA 58.200 58.200 57.591 0.609 RESID 39 (Y): CB 39.170 39.170 40.553 -1.383 RESID 39 (Y): H 8.090 8.090 7.830 0.260 RESID 40 (D): N 122.020 122.020 122.315 -0.295 RESID 40 (D): HA 4.600 4.600 4.771 -0.171 RESID 40 (D): C 175.970 175.970 176.511 -0.541 RESID 40 (D): CA 54.220 54.220 54.176 0.044 RESID 40 (D): CB 41.520 41.520 41.525 -0.005 RESID 40 (D): H 8.200 8.200 8.591 -0.391 RESID 41 (G): N 108.330 108.330 107.151 1.179 RESID 41 (G): C 173.000 173.000 172.021 0.979 RESID 41 (G): CA 45.420 45.420 45.125 0.295 RESID 41 (G): H 7.830 7.830 7.862 -0.032 RESID 42 (F): N 118.600 118.600 117.529 1.071 RESID 42 (F): HA 5.260 5.260 4.992 0.268 RESID 42 (F): C 175.660 175.660 174.437 1.223 RESID 42 (F): CA 57.160 57.160 56.981 0.179 RESID 42 (F): CB 41.170 41.170 41.996 -0.826 RESID 42 (F): H 8.150 8.150 7.486 0.664 RESID 43 (V): N 119.180 119.180 125.979 -6.799 RESID 43 (V): HA 4.670 4.670 4.714 -0.044 RESID 43 (V): C 175.110 175.110 174.587 0.523 RESID 43 (V): CA 60.620 60.620 60.054 0.566 RESID 43 (V): CB 32.880 32.880 34.774 -1.894 RESID 43 (V): H 9.070 9.070 9.028 0.042 RESID 44 (S): N 121.380 121.380 123.566 -2.186 RESID 44 (S): HA 4.570 4.570 4.815 -0.245 RESID 44 (S): C 175.660 175.660 175.475 0.185 RESID 44 (S): CA 57.720 57.720 58.093 -0.372 RESID 44 (S): CB 63.690 63.690 64.350 -0.660 RESID 44 (S): H 9.140 9.140 8.814 0.326 RESID 45 (V): N 122.720 122.720 124.199 -1.479 RESID 45 (V): HA 3.500 3.500 3.464 0.036 RESID 45 (V): C 177.240 177.240 177.666 -0.426 RESID 45 (V): CA 66.270 66.270 66.466 -0.196 RESID 45 (V): CB 31.450 31.450 30.881 0.569 RESID 45 (V): H 8.140 8.140 8.605 -0.465 RESID 46 (E): N 118.990 118.990 118.108 0.882 RESID 46 (E): HA 3.980 3.980 3.976 0.004 RESID 46 (E): C 179.460 179.460 178.981 0.479 RESID 46 (E): CA 59.560 59.560 59.373 0.187 RESID 46 (E): CB 29.160 29.160 29.109 0.051 RESID 46 (E): H 8.230 8.230 7.805 0.425 RESID 47 (E): N 120.120 120.120 118.733 1.387 RESID 47 (E): HA 4.080 4.080 4.367 -0.287 RESID 47 (E): C 179.170 179.170 178.394 0.776 RESID 47 (E): CA 58.890 58.890 57.520 1.369 RESID 47 (E): CB 29.820 29.820 29.806 0.014 RESID 47 (E): H 7.880 7.880 7.652 0.228 RESID 48 (F): N 120.830 120.830 121.465 -0.635 RESID 48 (F): HA 4.190 4.190 4.149 0.041 RESID 48 (F): C 176.920 176.920 177.609 -0.689 RESID 48 (F): CA 60.870 60.870 60.908 -0.038 RESID 48 (F): CB 39.260 39.260 39.060 0.200 RESID 48 (F): H 8.600 8.600 8.563 0.037 RESID 49 (R): N 118.470 118.470 118.974 -0.504 RESID 49 (R): HA 3.860 3.860 4.145 -0.285 RESID 49 (R): C 178.090 178.090 178.856 -0.766 RESID 49 (R): CA 60.070 60.070 60.538 -0.468 RESID 49 (R): CB 30.140 30.140 29.855 0.285 RESID 49 (R): H 8.650 8.650 8.477 0.173 RESID 50 (G): N 105.080 105.080 106.198 -1.118 RESID 50 (G): C 175.090 175.090 175.792 -0.702 RESID 50 (G): CA 46.680 46.680 46.865 -0.186 RESID 50 (G): H 7.620 7.620 8.543 -0.923 RESID 51 (I): N 121.440 121.440 121.503 -0.063 RESID 51 (I): HA 3.830 3.830 3.948 -0.118 RESID 51 (I): C 178.300 178.300 177.528 0.772 RESID 51 (I): CA 63.840 63.840 63.863 -0.023 RESID 51 (I): CB 38.310 38.310 38.350 -0.040 RESID 51 (I): H 7.470 7.470 7.140 0.330 RESID 52 (I): N 118.930 118.930 120.462 -1.532 RESID 52 (I): HA 3.740 3.740 3.697 0.043 RESID 52 (I): CA 63.760 63.760 65.001 -1.241 RESID 52 (I): CB 38.030 38.030 37.968 0.062 RESID 52 (I): H 7.790 7.790 8.754 -0.964 RESID 53 (R): N 120.140 120.140 119.253 0.887 RESID 53 (R): HA 4.090 4.090 3.976 0.114 RESID 53 (R): C 177.380 177.380 177.593 -0.213 RESID 53 (R): CA 60.110 60.110 59.986 0.124 RESID 53 (R): CB 29.580 29.580 30.185 -0.605 RESID 53 (R): H 7.930 7.930 8.162 -0.232 RESID 54 (D): N 117.500 117.500 115.823 1.677 RESID 54 (D): HA 4.600 4.600 4.697 -0.097 RESID 54 (D): C 176.930 176.930 176.547 0.383 RESID 54 (D): CA 55.540 55.540 54.195 1.345 RESID 54 (D): CB 41.100 41.100 40.857 0.243 RESID 54 (D): H 7.870 7.870 7.998 -0.128 RESID 55 (G): N 106.370 106.370 107.542 -1.172 RESID 55 (G): C 173.460 173.460 173.896 -0.436 RESID 55 (G): CA 46.000 46.000 45.520 0.480 RESID 55 (G): H 7.880 7.880 7.458 0.422 RESID 56 (L): N 122.630 122.630 121.693 0.937 RESID 56 (L): HA 4.770 4.770 4.924 -0.154 RESID 56 (L): CA 52.490 52.490 51.173 1.317 RESID 56 (L): CB 43.120 43.120 44.700 -1.579 RESID 56 (L): H 8.220 8.220 7.944 0.276 RESID 57 (P): HA 4.580 4.580 4.526 0.054 RESID 57 (P): C 176.150 176.150 175.630 0.520 RESID 57 (P): CA 62.420 62.420 62.836 -0.416 RESID 57 (P): CB 30.740 30.740 31.041 -0.301 RESID 58 (M): N 121.810 121.810 124.523 -2.713 RESID 58 (M): HA 4.630 4.630 4.906 -0.276 RESID 58 (M): C 176.150 176.150 175.522 0.628 RESID 58 (M): CA 55.560 55.560 54.217 1.343 RESID 58 (M): CB 36.820 36.820 37.237 -0.417 RESID 58 (M): H 7.690 7.690 7.828 -0.138 RESID 59 (T): N 114.180 114.180 116.341 -2.161 RESID 59 (T): HA 4.450 4.450 4.515 -0.065 RESID 59 (T): C 175.170 175.170 175.963 -0.793 RESID 59 (T): CA 60.780 60.780 61.070 -0.290 RESID 59 (T): CB 71.060 71.060 70.031 1.029 RESID 59 (T): H 8.940 8.940 9.365 -0.425 RESID 60 (E): N 120.620 120.620 125.134 -4.514 RESID 60 (E): HA 4.010 4.010 3.733 0.277 RESID 60 (E): C 179.010 179.010 178.127 0.883 RESID 60 (E): CA 59.820 59.820 59.586 0.234 RESID 60 (E): CB 29.050 29.050 28.524 0.526 RESID 60 (E): H 8.850 8.850 8.952 -0.102 RESID 61 (A): N 121.080 121.080 122.766 -1.686 RESID 61 (A): HA 4.140 4.140 3.860 0.280 RESID 61 (A): C 180.350 180.350 179.866 0.484 RESID 61 (A): CA 55.090 55.090 55.202 -0.112 RESID 61 (A): CB 18.210 18.210 17.940 0.270 RESID 61 (A): H 8.370 8.370 8.389 -0.019 RESID 62 (E): N 118.890 118.890 119.045 -0.155 RESID 62 (E): HA 4.000 4.000 3.606 0.394 RESID 62 (E): C 179.690 179.690 178.970 0.720 RESID 62 (E): CA 58.990 58.990 58.815 0.176 RESID 62 (E): CB 30.310 30.310 29.350 0.960 RESID 62 (E): H 7.680 7.680 7.720 -0.040 RESID 63 (I): N 122.340 122.340 120.273 2.067 RESID 63 (I): HA 3.570 3.570 3.436 0.134 RESID 63 (I): C 177.260 177.260 178.171 -0.911 RESID 63 (I): CA 65.890 65.890 64.949 0.941 RESID 63 (I): CB 37.980 37.980 37.045 0.935 RESID 63 (I): H 8.420 8.420 7.833 0.587 RESID 64 (T): N 116.970 116.970 115.557 1.413 RESID 64 (T): HA 3.940 3.940 3.853 0.087 RESID 64 (T): C 176.520 176.520 176.768 -0.248 RESID 64 (T): CA 67.060 67.060 67.169 -0.109 RESID 64 (T): CB 68.750 68.750 68.356 0.394 RESID 64 (T): H 8.310 8.310 8.424 -0.114 RESID 65 (E): N 120.760 120.760 120.116 0.644 RESID 65 (E): HA 4.030 4.030 4.095 -0.065 RESID 65 (E): C 175.830 175.830 178.557 -2.727 RESID 65 (E): CA 59.500 59.500 58.775 0.725 RESID 65 (E): CB 29.770 29.770 29.157 0.613 RESID 65 (E): H 7.970 7.970 8.543 -0.573 RESID 66 (F): N 120.940 120.940 118.311 2.629 RESID 66 (F): HA 4.240 4.240 4.556 -0.316 RESID 66 (F): C 177.330 177.330 177.124 0.206 RESID 66 (F): CA 61.200 61.200 59.648 1.552 RESID 66 (F): CB 38.530 38.530 39.507 -0.977 RESID 66 (F): H 8.100 8.100 7.639 0.461 RESID 67 (F): N 118.110 118.110 118.702 -0.592 RESID 67 (F): HA 3.950 3.950 4.410 -0.460 RESID 67 (F): C 178.090 178.090 177.847 0.243 RESID 67 (F): CA 61.200 61.200 58.858 2.342 RESID 67 (F): CB 38.250 38.250 38.740 -0.490 RESID 67 (F): H 8.380 8.380 8.556 -0.176 RESID 68 (E): N 119.650 119.650 117.995 1.655 RESID 68 (E): HA 4.010 4.010 4.391 -0.381 RESID 68 (E): C 177.910 177.910 177.125 0.785 RESID 68 (E): CA 59.240 59.240 57.962 1.278 RESID 68 (E): CB 29.370 29.370 30.153 -0.783 RESID 68 (E): H 8.230 8.230 8.411 -0.181 RESID 69 (A): N 119.090 119.090 121.006 -1.916 RESID 69 (A): HA 4.180 4.180 4.397 -0.217 RESID 69 (A): C 179.030 179.030 178.272 0.758 RESID 69 (A): CA 53.600 53.600 54.038 -0.439 RESID 69 (A): CB 18.780 18.780 18.639 0.141 RESID 69 (A): H 7.340 7.340 7.735 -0.395 RESID 70 (A): N 118.670 118.670 119.210 -0.540 RESID 70 (A): HA 4.020 4.020 4.372 -0.352 RESID 70 (A): C 176.820 176.820 176.349 0.471 RESID 70 (A): CA 53.090 53.090 52.620 0.470 RESID 70 (A): CB 19.610 19.610 20.337 -0.727 RESID 70 (A): H 8.050 8.050 7.805 0.245 RESID 71 (D): N 116.780 116.780 118.324 -1.544 RESID 71 (D): HA 5.220 5.220 5.127 0.093 RESID 71 (D): CA 52.150 52.150 50.274 1.876 RESID 71 (D): CB 40.910 40.910 42.149 -1.239 RESID 71 (D): H 8.010 8.010 7.565 0.445 RESID 72 (P): HA 4.470 4.470 4.398 0.072 RESID 72 (P): C 177.970 177.970 177.285 0.685 RESID 72 (P): CA 64.910 64.910 64.601 0.309 RESID 72 (P): CB 31.880 31.880 32.522 -0.642 RESID 73 (N): N 114.930 114.930 117.075 -2.145 RESID 73 (N): HA 4.880 4.880 4.523 0.357 RESID 73 (N): C 174.880 174.880 174.867 0.013 RESID 73 (N): CA 52.840 52.840 53.327 -0.487 RESID 73 (N): CB 38.380 38.380 38.440 -0.060 RESID 73 (N): H 9.030 9.030 8.304 0.726 RESID 74 (N): N 118.340 118.340 114.100 4.240 RESID 74 (N): HA 4.360 4.360 4.638 -0.278 RESID 74 (N): CA 54.590 54.590 53.981 0.609 RESID 74 (N): CB 37.160 37.160 36.181 0.979 RESID 74 (N): H 8.320 8.320 8.102 0.218 RESID 75 (T): N 113.450 113.450 111.267 2.183 RESID 75 (T): HA 4.210 4.210 4.478 -0.268 RESID 75 (T): CA 63.410 63.410 61.120 2.291 RESID 75 (T): CB 70.540 70.540 68.765 1.775 RESID 75 (T): H 9.870 9.870 8.518 1.352 RESID 76 (G): N 111.810 111.810 109.001 2.809 RESID 76 (G): C 173.670 173.670 173.116 0.554 RESID 76 (G): CA 45.120 45.120 45.823 -0.703 RESID 76 (G): H 10.250 10.250 8.351 1.899 RESID 77 (F): N 120.560 120.560 118.705 1.855 RESID 77 (F): HA 5.150 5.150 4.941 0.209 RESID 77 (F): CA 57.180 57.180 56.529 0.651 RESID 77 (F): CB 43.500 43.500 41.600 1.900 RESID 77 (F): H 8.110 8.110 7.633 0.477 RESID 78 (I): N 116.410 116.410 124.051 -7.641 RESID 78 (I): HA 4.390 4.390 3.912 0.478 RESID 78 (I): C 174.770 174.770 174.384 0.386 RESID 78 (I): CA 59.190 59.190 59.423 -0.233 RESID 78 (I): CB 41.180 41.180 40.367 0.812 RESID 78 (I): H 8.930 8.930 7.632 1.298 RESID 79 (D): N 125.220 125.220 124.162 1.058 RESID 79 (D): HA 4.500 4.500 4.806 -0.306 RESID 79 (D): C 176.490 176.490 176.783 -0.293 RESID 79 (D): CA 53.310 53.310 53.739 -0.429 RESID 79 (D): CB 41.370 41.370 40.239 1.131 RESID 79 (D): H 8.610 8.610 8.653 -0.043 RESID 80 (Y): N 125.760 125.760 128.223 -2.463 RESID 80 (Y): HA 3.990 3.990 4.042 -0.052 RESID 80 (Y): C 177.140 177.140 176.489 0.651 RESID 80 (Y): CA 61.580 61.580 62.770 -1.190 RESID 80 (Y): CB 38.890 38.890 38.640 0.250 RESID 80 (Y): H 8.460 8.460 8.263 0.197 RESID 81 (K): N 118.320 118.320 118.254 0.066 RESID 81 (K): HA 3.900 3.900 3.972 -0.072 RESID 81 (K): C 179.090 179.090 178.721 0.369 RESID 81 (K): CA 59.580 59.580 59.166 0.414 RESID 81 (K): CB 31.760 31.760 31.336 0.424 RESID 81 (K): H 8.410 8.410 8.382 0.028 RESID 82 (A): N 122.050 122.050 121.316 0.734 RESID 82 (A): HA 4.130 4.130 4.185 -0.055 RESID 82 (A): C 179.740 179.740 179.238 0.502 RESID 82 (A): CA 54.520 54.520 54.656 -0.136 RESID 82 (A): CB 18.540 18.540 18.062 0.478 RESID 82 (A): H 7.770 7.770 8.196 -0.426 RESID 83 (F): N 117.810 117.810 116.805 1.005 RESID 83 (F): HA 4.290 4.290 4.440 -0.150 RESID 83 (F): C 176.460 176.460 176.398 0.062 RESID 83 (F): CA 60.030 60.030 58.469 1.561 RESID 83 (F): CB 39.520 39.520 39.731 -0.211 RESID 83 (F): H 7.780 7.780 7.682 0.098 RESID 84 (A): N 121.530 121.530 121.916 -0.386 RESID 84 (A): HA 3.660 3.660 4.103 -0.443 RESID 84 (A): C 179.010 179.010 179.439 -0.429 RESID 84 (A): CA 55.030 55.030 54.195 0.835 RESID 84 (A): CB 18.130 18.130 18.394 -0.264 RESID 84 (A): H 8.290 8.290 8.223 0.067 RESID 85 (A): N 117.720 117.720 120.950 -3.230 RESID 85 (A): HA 4.080 4.080 4.200 -0.120 RESID 85 (A): C 179.570 179.570 178.292 1.278 RESID 85 (A): CA 54.370 54.370 54.334 0.036 RESID 85 (A): CB 18.290 18.290 18.385 -0.095 RESID 85 (A): H 7.700 7.700 8.648 -0.948 RESID 86 (M): N 116.570 116.570 116.207 0.363 RESID 86 (M): HA 4.160 4.160 4.268 -0.108 RESID 86 (M): C 177.360 177.360 177.493 -0.133 RESID 86 (M): CA 57.380 57.380 57.448 -0.068 RESID 86 (M): CB 32.720 32.720 32.742 -0.022 RESID 86 (M): H 7.560 7.560 7.996 -0.436 RESID 87 (L): N 119.090 119.090 117.608 1.482 RESID 87 (L): HA 3.970 3.970 4.294 -0.324 RESID 87 (L): C 177.420 177.420 177.365 0.055 RESID 87 (L): CA 56.290 56.290 56.201 0.089 RESID 87 (L): CB 42.280 42.280 42.819 -0.539 RESID 87 (L): H 7.570 7.570 7.685 -0.115 RESID 88 (Y): N 117.060 117.060 116.618 0.442 RESID 88 (Y): HA 4.590 4.590 4.634 -0.044 RESID 88 (Y): C 175.870 175.870 175.462 0.408 RESID 88 (Y): CA 57.840 57.840 55.764 2.076 RESID 88 (Y): CB 38.640 38.640 38.057 0.583 RESID 88 (Y): H 7.740 7.740 7.545 0.195 RESID 89 (S): N 115.980 115.980 119.008 -3.028 RESID 89 (S): HA 4.440 4.440 4.377 0.063 RESID 89 (S): C 174.460 174.460 174.274 0.186 RESID 89 (S): CA 58.350 58.350 60.671 -2.321 RESID 89 (S): CB 63.990 63.990 62.202 1.788 RESID 89 (S): H 7.880 7.880 8.219 -0.339 RESID 90 (V): N 120.910 120.910 121.138 -0.228 RESID 90 (V): HA 4.140 4.140 4.264 -0.124 RESID 90 (V): C 175.720 175.720 173.725 1.995 RESID 90 (V): CA 62.270 62.270 62.596 -0.326 RESID 90 (V): CB 32.840 32.840 32.343 0.497 RESID 90 (V): H 8.020 8.020 7.971 0.049 RESID 91 (D): N 123.620 123.620 122.880 0.740 RESID 91 (D): HA 4.630 4.630 4.960 -0.330 RESID 91 (D): C 176.000 176.000 175.295 0.705 RESID 91 (D): CA 54.510 54.510 54.606 -0.096 RESID 91 (D): CB 41.440 41.440 40.641 0.799 RESID 91 (D): H 8.310 8.310 8.301 0.009 RESID 92 (E): N 122.170 122.170 120.430 1.740 RESID 92 (E): HA 4.360 4.360 4.693 -0.333 RESID 92 (E): C 175.660 175.660 175.848 -0.188 RESID 92 (E): CA 56.490 56.490 55.870 0.620 RESID 92 (E): CB 32.850 32.850 30.921 1.929 RESID 92 (E): H 8.320 8.320 8.234 0.086 N HA C CA CB H RESID 11 (S): 0.769 -0.046 -0.150 -0.652 0.646 -0.415 RESID 12 (S): -0.048 -0.055 0.562 0.191 -0.004 0.276 RESID 13 (G): 1.930 ----- 1.001 1.008 ----- 0.352 RESID 14 (L): 2.491 -0.776 -0.076 0.507 -0.079 -0.770 RESID 15 (V): 6.377 -0.098 ----- -0.498 -0.324 0.360 RESID 16 (P): ----- 0.165 -0.464 -2.210 0.077 ----- RESID 17 (R): 6.754 0.011 1.002 0.296 0.454 0.639 RESID 18 (G): -0.342 ----- -0.056 -1.191 ----- -0.127 RESID 19 (S): 1.935 -0.142 1.582 0.013 -0.315 0.589 RESID 20 (H): -0.860 -0.295 0.640 -0.833 -1.184 -0.237 RESID 21 (M): 2.255 -0.068 0.460 -0.158 -0.112 0.234 RESID 22 (S): -0.336 -0.048 -0.988 -0.834 0.599 -0.201 RESID 23 (D): 0.449 0.091 -0.382 -0.587 0.567 0.023 RESID 24 (E): 2.039 0.057 0.207 -0.158 0.145 0.553 RESID 25 (K): 3.390 -0.072 -0.810 0.013 -0.389 0.735 RESID 26 (T): -1.113 -0.007 -1.503 -1.105 0.551 0.664 RESID 27 (Q): 0.385 0.112 -0.349 -1.034 0.889 0.378 RESID 28 (L): 3.191 -0.251 -0.152 1.746 -0.291 0.472 RESID 29 (I): -0.006 0.113 -0.294 0.146 1.478 0.066 RESID 30 (E): 0.200 -0.354 0.936 0.339 0.275 0.160 RESID 31 (A): 1.285 -0.465 -0.386 -0.028 -0.920 0.223 RESID 32 (F): -0.527 0.114 -0.301 -1.023 0.912 0.106 RESID 33 (Y): 0.525 -0.280 0.742 1.063 1.743 -0.499 RESID 34 (N): 0.581 -0.126 0.230 0.114 0.506 0.375 RESID 35 (F): 0.004 0.114 1.923 -0.179 -0.045 -0.045 RESID 36 (D): -2.099 0.228 1.236 -0.681 -0.114 0.090 RESID 37 (G): -0.383 ----- -0.783 0.080 ----- -0.550 RESID 38 (D): 1.598 -0.179 ----- 0.244 0.544 0.217 RESID 39 (Y): 1.004 -0.242 -0.133 0.609 -1.383 0.260 RESID 40 (D): -0.295 -0.171 -0.541 0.044 -0.005 -0.391 RESID 41 (G): 1.179 ----- 0.979 0.295 ----- -0.032 RESID 42 (F): 1.071 0.268 1.223 0.179 -0.826 0.664 RESID 43 (V): -6.799 -0.044 0.523 0.566 -1.894 0.042 RESID 44 (S): -2.186 -0.245 0.185 -0.372 -0.660 0.326 RESID 45 (V): -1.479 0.036 -0.426 -0.196 0.569 -0.465 RESID 46 (E): 0.882 0.004 0.479 0.187 0.051 0.425 RESID 47 (E): 1.387 -0.287 0.776 1.369 0.014 0.228 RESID 48 (F): -0.635 0.041 -0.689 -0.038 0.200 0.037 RESID 49 (R): -0.504 -0.285 -0.766 -0.468 0.285 0.173 RESID 50 (G): -1.118 ----- -0.702 -0.186 ----- -0.923 RESID 51 (I): -0.063 -0.118 0.772 -0.023 -0.040 0.330 RESID 52 (I): -1.532 0.043 ----- -1.241 0.062 -0.964 RESID 53 (R): 0.887 0.114 -0.213 0.124 -0.605 -0.232 RESID 54 (D): 1.677 -0.097 0.383 1.345 0.243 -0.128 RESID 55 (G): -1.172 ----- -0.436 0.480 ----- 0.422 RESID 56 (L): 0.937 -0.154 ----- 1.317 -1.579 0.276 RESID 57 (P): ----- 0.054 0.520 -0.416 -0.301 ----- RESID 58 (M): -2.713 -0.276 0.628 1.343 -0.417 -0.138 RESID 59 (T): -2.161 -0.065 -0.793 -0.290 1.029 -0.425 RESID 60 (E): -4.514 0.277 0.883 0.234 0.526 -0.102 RESID 61 (A): -1.686 0.280 0.484 -0.112 0.270 -0.019 RESID 62 (E): -0.155 0.394 0.720 0.176 0.960 -0.040 RESID 63 (I): 2.067 0.134 -0.911 0.941 0.935 0.587 RESID 64 (T): 1.413 0.087 -0.248 -0.109 0.394 -0.114 RESID 65 (E): 0.644 -0.065 -2.727 0.725 0.613 -0.573 RESID 66 (F): 2.629 -0.316 0.206 1.552 -0.977 0.461 RESID 67 (F): -0.592 -0.460 0.243 2.342 -0.490 -0.176 RESID 68 (E): 1.655 -0.381 0.785 1.278 -0.783 -0.181 RESID 69 (A): -1.916 -0.217 0.758 -0.439 0.141 -0.395 RESID 70 (A): -0.540 -0.352 0.471 0.470 -0.727 0.245 RESID 71 (D): -1.544 0.093 ----- 1.876 -1.239 0.445 RESID 72 (P): ----- 0.072 0.685 0.309 -0.642 ----- RESID 73 (N): -2.145 0.357 0.013 -0.487 -0.060 0.726 RESID 74 (N): 4.240 -0.278 ----- 0.609 0.979 0.218 RESID 75 (T): 2.183 -0.268 ----- 2.291 1.775 1.352 RESID 76 (G): 2.809 ----- 0.554 -0.703 ----- 1.899 RESID 77 (F): 1.855 0.209 ----- 0.651 1.900 0.477 RESID 78 (I): -7.641 0.478 0.386 -0.233 0.812 1.298 RESID 79 (D): 1.058 -0.306 -0.293 -0.429 1.131 -0.043 RESID 80 (Y): -2.463 -0.052 0.651 -1.190 0.250 0.197 RESID 81 (K): 0.066 -0.072 0.369 0.414 0.424 0.028 RESID 82 (A): 0.734 -0.055 0.502 -0.136 0.478 -0.426 RESID 83 (F): 1.005 -0.150 0.062 1.561 -0.211 0.098 RESID 84 (A): -0.386 -0.443 -0.429 0.835 -0.264 0.067 RESID 85 (A): -3.230 -0.120 1.278 0.036 -0.095 -0.948 RESID 86 (M): 0.363 -0.108 -0.133 -0.068 -0.022 -0.436 RESID 87 (L): 1.482 -0.324 0.055 0.089 -0.539 -0.115 RESID 88 (Y): 0.442 -0.044 0.408 2.076 0.583 0.195 RESID 89 (S): -3.028 0.063 0.186 -2.321 1.788 -0.339 RESID 90 (V): -0.228 -0.124 1.995 -0.326 0.497 0.049 RESID 91 (D): 0.740 -0.330 0.705 -0.096 0.799 0.009 RESID 92 (E): 1.740 -0.333 -0.188 0.620 1.929 0.086 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 79 Average Difference: -0.201 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 89 Average Difference: 0.046 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 75 Average Difference: -0.186 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 82 Average Difference: -0.142 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 75 Average Difference: -0.153 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 79 Average Difference: -0.097 +/- 0.484 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 10 (H): C 176.040 176.040 173.366 2.674 RESID 11 (S): N 116.840 116.840 118.042 -1.202 RESID 11 (S): HA 4.430 4.430 4.209 0.221 RESID 11 (S): C 174.630 174.630 172.879 1.751 RESID 11 (S): CA 58.350 58.350 58.898 -0.548 RESID 11 (S): CB 64.120 64.120 63.465 0.655 RESID 11 (S): H 8.360 8.360 8.143 0.217 RESID 12 (S): N 118.030 118.030 118.213 -0.183 RESID 12 (S): HA 4.440 4.440 4.727 -0.287 RESID 12 (S): C 174.880 174.880 174.757 0.123 RESID 12 (S): CA 58.680 58.680 57.903 0.777 RESID 12 (S): CB 63.890 63.890 64.620 -0.730 RESID 12 (S): H 8.490 8.490 8.007 0.483 RESID 13 (G): N 110.450 110.450 111.762 -1.312 RESID 13 (G): C 173.790 173.790 174.721 -0.931 RESID 13 (G): CA 45.460 45.460 44.820 0.640 RESID 13 (G): H 8.390 8.390 8.496 -0.106 RESID 14 (L): N 121.310 121.310 120.866 0.444 RESID 14 (L): HA 4.340 4.340 4.552 -0.212 RESID 14 (L): C 176.930 176.930 176.508 0.422 RESID 14 (L): CA 55.200 55.200 54.493 0.707 RESID 14 (L): CB 42.600 42.600 41.775 0.825 RESID 14 (L): H 8.020 8.020 7.983 0.037 RESID 15 (V): N 121.550 121.550 119.874 1.676 RESID 15 (V): HA 4.370 4.370 4.610 -0.240 RESID 15 (V): CA 59.720 59.720 59.232 0.488 RESID 15 (V): CB 32.770 32.770 33.209 -0.439 RESID 15 (V): H 8.030 8.030 7.586 0.444 RESID 16 (P): HA 4.370 4.370 4.482 -0.112 RESID 16 (P): C 176.720 176.720 175.749 0.971 RESID 16 (P): CA 62.650 62.650 63.470 -0.820 RESID 16 (P): CB 32.240 32.240 32.191 0.049 RESID 17 (R): N 121.890 121.890 121.352 0.538 RESID 17 (R): HA 4.280 4.280 4.607 -0.327 RESID 17 (R): C 176.940 176.940 176.257 0.683 RESID 17 (R): CA 56.360 56.360 55.959 0.401 RESID 17 (R): CB 31.050 31.050 31.490 -0.440 RESID 17 (R): H 8.450 8.450 8.434 0.016 RESID 18 (G): N 110.160 110.160 110.271 -0.111 RESID 18 (G): C 174.110 174.110 174.282 -0.172 RESID 18 (G): CA 45.390 45.390 44.681 0.709 RESID 18 (G): H 8.480 8.480 8.562 -0.082 RESID 19 (S): N 115.500 115.500 112.823 2.677 RESID 19 (S): HA 4.400 4.400 4.171 0.229 RESID 19 (S): C 174.380 174.380 173.420 0.960 RESID 19 (S): CA 58.610 58.610 59.651 -1.041 RESID 19 (S): CB 63.830 63.830 62.484 1.346 RESID 19 (S): H 8.210 8.210 8.458 -0.248 RESID 20 (H): N 120.770 120.770 117.168 3.602 RESID 20 (H): HA 4.610 4.610 5.023 -0.413 RESID 20 (H): C 174.870 174.870 175.012 -0.142 RESID 20 (H): CA 56.130 56.130 55.711 0.419 RESID 20 (H): CB 29.710 29.710 29.708 0.002 RESID 20 (H): H 8.590 8.590 8.479 0.111 RESID 21 (M): N 121.440 121.440 116.002 5.438 RESID 21 (M): HA 4.470 4.470 4.759 -0.289 RESID 21 (M): C 176.030 176.030 176.564 -0.534 RESID 21 (M): CA 55.490 55.490 56.904 -1.414 RESID 21 (M): CB 33.170 33.170 33.068 0.102 RESID 21 (M): H 8.310 8.310 7.870 0.440 RESID 22 (S): N 116.860 116.860 117.733 -0.873 RESID 22 (S): HA 4.430 4.430 4.376 0.054 RESID 22 (S): C 174.630 174.630 175.366 -0.736 RESID 22 (S): CA 58.410 58.410 59.335 -0.925 RESID 22 (S): CB 64.030 64.030 63.212 0.818 RESID 22 (S): H 8.340 8.340 8.097 0.243 RESID 23 (D): N 122.660 122.660 121.160 1.500 RESID 23 (D): HA 4.550 4.550 4.469 0.081 RESID 23 (D): C 176.860 176.860 177.500 -0.640 RESID 23 (D): CA 55.330 55.330 55.625 -0.295 RESID 23 (D): CB 41.000 41.000 40.191 0.808 RESID 23 (D): H 8.540 8.540 8.356 0.184 RESID 24 (E): N 120.400 120.400 118.989 1.411 RESID 24 (E): HA 4.140 4.140 4.052 0.088 RESID 24 (E): C 177.540 177.540 177.418 0.122 RESID 24 (E): CA 58.360 58.360 58.266 0.094 RESID 24 (E): CB 29.750 29.750 29.127 0.623 RESID 24 (E): H 8.610 8.610 7.675 0.935 RESID 25 (K): N 120.390 120.390 117.175 3.215 RESID 25 (K): HA 4.190 4.190 4.356 -0.166 RESID 25 (K): C 177.490 177.490 178.551 -1.061 RESID 25 (K): CA 58.110 58.110 57.597 0.513 RESID 25 (K): CB 32.490 32.490 33.047 -0.557 RESID 25 (K): H 8.210 8.210 7.585 0.625 RESID 26 (T): N 114.880 114.880 115.615 -0.735 RESID 26 (T): HA 4.040 4.040 4.119 -0.079 RESID 26 (T): C 175.430 175.430 176.737 -1.307 RESID 26 (T): CA 64.620 64.620 65.929 -1.309 RESID 26 (T): CB 69.110 69.110 68.622 0.488 RESID 26 (T): H 8.080 8.080 7.459 0.621 RESID 27 (Q): N 120.940 120.940 121.695 -0.755 RESID 27 (Q): HA 4.190 4.190 4.097 0.093 RESID 27 (Q): C 177.280 177.280 177.365 -0.085 RESID 27 (Q): CA 57.550 57.550 58.584 -1.034 RESID 27 (Q): CB 29.090 29.090 28.427 0.663 RESID 27 (Q): H 8.240 8.240 7.829 0.411 RESID 28 (L): N 121.860 121.860 118.544 3.316 RESID 28 (L): HA 4.170 4.170 4.394 -0.224 RESID 28 (L): C 177.750 177.750 178.010 -0.260 RESID 28 (L): CA 57.080 57.080 55.348 1.732 RESID 28 (L): CB 42.270 42.270 42.552 -0.282 RESID 28 (L): H 7.950 7.950 7.461 0.489 RESID 29 (I): N 119.260 119.260 119.075 0.185 RESID 29 (I): HA 3.900 3.900 3.936 -0.036 RESID 29 (I): C 177.140 177.140 177.636 -0.496 RESID 29 (I): CA 63.300 63.300 63.472 -0.172 RESID 29 (I): CB 38.280 38.280 36.908 1.372 RESID 29 (I): H 7.950 7.950 7.932 0.018 RESID 30 (E): N 120.500 120.500 119.983 0.517 RESID 30 (E): HA 4.050 4.050 4.269 -0.219 RESID 30 (E): C 177.560 177.560 176.549 1.011 RESID 30 (E): CA 58.090 58.090 57.432 0.658 RESID 30 (E): CB 29.590 29.590 29.343 0.247 RESID 30 (E): H 8.220 8.220 8.031 0.189 RESID 31 (A): N 121.550 121.550 120.435 1.115 RESID 31 (A): HA 4.150 4.150 4.438 -0.288 RESID 31 (A): C 178.550 178.550 179.106 -0.556 RESID 31 (A): CA 53.800 53.800 53.829 -0.029 RESID 31 (A): CB 18.630 18.630 19.433 -0.803 RESID 31 (A): H 7.890 7.890 7.606 0.284 RESID 32 (F): N 117.240 117.240 118.342 -1.102 RESID 32 (F): HA 4.300 4.300 4.232 0.068 RESID 32 (F): C 176.210 176.210 176.940 -0.730 RESID 32 (F): CA 59.340 59.340 60.853 -1.513 RESID 32 (F): CB 39.750 39.750 39.017 0.733 RESID 32 (F): H 7.930 7.930 7.653 0.277 RESID 33 (Y): N 119.050 119.050 116.249 2.801 RESID 33 (Y): HA 4.330 4.330 4.706 -0.376 RESID 33 (Y): C 175.680 175.680 175.474 0.206 RESID 33 (Y): CA 58.920 58.920 58.208 0.712 RESID 33 (Y): CB 38.540 38.540 37.346 1.194 RESID 33 (Y): H 7.950 7.950 8.448 -0.498 RESID 34 (N): N 118.390 118.390 118.742 -0.352 RESID 34 (N): HA 4.630 4.630 4.831 -0.201 RESID 34 (N): C 174.810 174.810 173.936 0.874 RESID 34 (N): CA 53.150 53.150 53.779 -0.629 RESID 34 (N): CB 38.980 38.980 39.875 -0.895 RESID 34 (N): H 7.960 7.960 7.910 0.050 RESID 35 (F): N 120.670 120.670 121.138 -0.468 RESID 35 (F): HA 4.450 4.450 4.537 -0.087 RESID 35 (F): C 175.310 175.310 173.006 2.304 RESID 35 (F): CA 58.320 58.320 58.163 0.158 RESID 35 (F): CB 39.420 39.420 40.439 -1.019 RESID 35 (F): H 7.830 7.830 8.089 -0.259 RESID 36 (D): N 122.400 122.400 120.655 1.745 RESID 36 (D): HA 4.590 4.590 4.881 -0.291 RESID 36 (D): C 176.150 176.150 175.588 0.562 RESID 36 (D): CA 54.070 54.070 54.234 -0.164 RESID 36 (D): CB 41.320 41.320 41.103 0.216 RESID 36 (D): H 8.180 8.180 8.044 0.136 RESID 37 (G): N 108.560 108.560 109.237 -0.677 RESID 37 (G): C 173.660 173.660 174.854 -1.194 RESID 37 (G): CA 45.610 45.610 46.017 -0.407 RESID 37 (G): H 7.680 7.680 8.586 -0.906 RESID 38 (D): N 120.010 120.010 118.036 1.974 RESID 38 (D): HA 4.600 4.600 4.670 -0.070 RESID 38 (D): CA 54.260 54.260 53.548 0.711 RESID 38 (D): CB 41.450 41.450 40.878 0.572 RESID 38 (D): H 8.220 8.220 8.160 0.060 RESID 39 (Y): N 121.030 121.030 119.990 1.040 RESID 39 (Y): HA 4.390 4.390 4.194 0.196 RESID 39 (Y): C 175.290 175.290 175.053 0.237 RESID 39 (Y): CA 58.200 58.200 57.987 0.213 RESID 39 (Y): CB 39.170 39.170 38.278 0.892 RESID 39 (Y): H 8.090 8.090 8.613 -0.523 RESID 40 (D): N 122.020 122.020 121.567 0.453 RESID 40 (D): HA 4.600 4.600 4.785 -0.185 RESID 40 (D): C 175.970 175.970 174.323 1.647 RESID 40 (D): CA 54.220 54.220 53.333 0.887 RESID 40 (D): CB 41.520 41.520 41.225 0.295 RESID 40 (D): H 8.200 8.200 8.246 -0.046 RESID 41 (G): N 108.330 108.330 108.005 0.325 RESID 41 (G): C 173.000 173.000 172.828 0.172 RESID 41 (G): CA 45.420 45.420 44.892 0.528 RESID 41 (G): H 7.830 7.830 8.482 -0.652 RESID 42 (F): N 118.600 118.600 119.597 -0.997 RESID 42 (F): HA 5.260 5.260 4.949 0.311 RESID 42 (F): C 175.660 175.660 173.727 1.933 RESID 42 (F): CA 57.160 57.160 57.508 -0.348 RESID 42 (F): CB 41.170 41.170 41.522 -0.352 RESID 42 (F): H 8.150 8.150 7.684 0.466 RESID 43 (V): N 119.180 119.180 127.966 -8.786 RESID 43 (V): HA 4.670 4.670 4.530 0.140 RESID 43 (V): C 175.110 175.110 174.163 0.947 RESID 43 (V): CA 60.620 60.620 60.216 0.404 RESID 43 (V): CB 32.880 32.880 34.452 -1.572 RESID 43 (V): H 9.070 9.070 8.173 0.897 RESID 44 (S): N 121.380 121.380 123.432 -2.052 RESID 44 (S): HA 4.570 4.570 4.069 0.501 RESID 44 (S): C 175.660 175.660 175.330 0.330 RESID 44 (S): CA 57.720 57.720 57.490 0.230 RESID 44 (S): CB 63.690 63.690 62.949 0.741 RESID 44 (S): H 9.140 9.140 8.465 0.675 RESID 45 (V): N 122.720 122.720 123.768 -1.048 RESID 45 (V): HA 3.500 3.500 3.252 0.248 RESID 45 (V): C 177.240 177.240 177.484 -0.244 RESID 45 (V): CA 66.270 66.270 66.903 -0.633 RESID 45 (V): CB 31.450 31.450 30.931 0.519 RESID 45 (V): H 8.140 8.140 8.275 -0.135 RESID 46 (E): N 118.990 118.990 116.825 2.165 RESID 46 (E): HA 3.980 3.980 3.875 0.105 RESID 46 (E): C 179.460 179.460 179.165 0.295 RESID 46 (E): CA 59.560 59.560 59.440 0.120 RESID 46 (E): CB 29.160 29.160 28.930 0.230 RESID 46 (E): H 8.230 8.230 7.749 0.481 RESID 47 (E): N 120.120 120.120 118.702 1.418 RESID 47 (E): HA 4.080 4.080 4.208 -0.128 RESID 47 (E): C 179.170 179.170 178.787 0.383 RESID 47 (E): CA 58.890 58.890 57.578 1.312 RESID 47 (E): CB 29.820 29.820 29.688 0.132 RESID 47 (E): H 7.880 7.880 7.505 0.375 RESID 48 (F): N 120.830 120.830 121.241 -0.411 RESID 48 (F): HA 4.190 4.190 4.364 -0.174 RESID 48 (F): C 176.920 176.920 177.809 -0.889 RESID 48 (F): CA 60.870 60.870 60.431 0.439 RESID 48 (F): CB 39.260 39.260 39.105 0.155 RESID 48 (F): H 8.600 8.600 8.217 0.383 RESID 49 (R): N 118.470 118.470 119.107 -0.637 RESID 49 (R): HA 3.860 3.860 4.124 -0.264 RESID 49 (R): C 178.090 178.090 178.627 -0.537 RESID 49 (R): CA 60.070 60.070 60.245 -0.175 RESID 49 (R): CB 30.140 30.140 29.840 0.300 RESID 49 (R): H 8.650 8.650 8.932 -0.282 RESID 50 (G): N 105.080 105.080 105.231 -0.151 RESID 50 (G): C 175.090 175.090 175.894 -0.804 RESID 50 (G): CA 46.680 46.680 46.776 -0.097 RESID 50 (G): H 7.620 7.620 8.245 -0.625 RESID 51 (I): N 121.440 121.440 121.248 0.192 RESID 51 (I): HA 3.830 3.830 4.082 -0.252 RESID 51 (I): C 178.300 178.300 176.914 1.386 RESID 51 (I): CA 63.840 63.840 63.740 0.100 RESID 51 (I): CB 38.310 38.310 38.565 -0.255 RESID 51 (I): H 7.470 7.470 7.535 -0.065 RESID 52 (I): N 118.930 118.930 119.751 -0.821 RESID 52 (I): HA 3.740 3.740 4.023 -0.283 RESID 52 (I): CA 63.760 63.760 61.994 1.766 RESID 52 (I): CB 38.030 38.030 37.249 0.781 RESID 52 (I): H 7.790 7.790 8.012 -0.222 RESID 53 (R): N 120.140 120.140 119.913 0.227 RESID 53 (R): HA 4.090 4.090 4.029 0.061 RESID 53 (R): C 177.380 177.380 177.211 0.169 RESID 53 (R): CA 60.110 60.110 59.176 0.934 RESID 53 (R): CB 29.580 29.580 30.690 -1.110 RESID 53 (R): H 7.930 7.930 8.492 -0.562 RESID 54 (D): N 117.500 117.500 117.005 0.495 RESID 54 (D): HA 4.600 4.600 4.823 -0.223 RESID 54 (D): C 176.930 176.930 176.086 0.844 RESID 54 (D): CA 55.540 55.540 54.279 1.261 RESID 54 (D): CB 41.100 41.100 41.457 -0.357 RESID 54 (D): H 7.870 7.870 7.964 -0.094 RESID 55 (G): N 106.370 106.370 108.323 -1.953 RESID 55 (G): C 173.460 173.460 173.968 -0.508 RESID 55 (G): CA 46.000 46.000 45.256 0.744 RESID 55 (G): H 7.880 7.880 8.037 -0.157 RESID 56 (L): N 122.630 122.630 123.018 -0.388 RESID 56 (L): HA 4.770 4.770 4.867 -0.097 RESID 56 (L): CA 52.490 52.490 51.735 0.755 RESID 56 (L): CB 43.120 43.120 42.745 0.375 RESID 56 (L): H 8.220 8.220 7.950 0.270 RESID 57 (P): HA 4.580 4.580 4.483 0.097 RESID 57 (P): C 176.150 176.150 175.574 0.576 RESID 57 (P): CA 62.420 62.420 63.033 -0.613 RESID 57 (P): CB 30.740 30.740 31.916 -1.176 RESID 58 (M): N 121.810 121.810 124.834 -3.024 RESID 58 (M): HA 4.630 4.630 4.756 -0.126 RESID 58 (M): C 176.150 176.150 175.075 1.075 RESID 58 (M): CA 55.560 55.560 54.337 1.223 RESID 58 (M): CB 36.820 36.820 37.347 -0.527 RESID 58 (M): H 7.690 7.690 8.342 -0.652 RESID 59 (T): N 114.180 114.180 116.535 -2.355 RESID 59 (T): HA 4.450 4.450 4.485 -0.035 RESID 59 (T): C 175.170 175.170 175.909 -0.739 RESID 59 (T): CA 60.780 60.780 61.459 -0.679 RESID 59 (T): CB 71.060 71.060 69.950 1.110 RESID 59 (T): H 8.940 8.940 9.126 -0.186 RESID 60 (E): N 120.620 120.620 125.429 -4.809 RESID 60 (E): HA 4.010 4.010 3.773 0.237 RESID 60 (E): C 179.010 179.010 178.082 0.928 RESID 60 (E): CA 59.820 59.820 59.715 0.105 RESID 60 (E): CB 29.050 29.050 28.550 0.500 RESID 60 (E): H 8.850 8.850 8.966 -0.116 RESID 61 (A): N 121.080 121.080 122.534 -1.454 RESID 61 (A): HA 4.140 4.140 3.977 0.163 RESID 61 (A): C 180.350 180.350 180.006 0.344 RESID 61 (A): CA 55.090 55.090 55.158 -0.068 RESID 61 (A): CB 18.210 18.210 17.749 0.461 RESID 61 (A): H 8.370 8.370 8.431 -0.061 RESID 62 (E): N 118.890 118.890 119.055 -0.165 RESID 62 (E): HA 4.000 4.000 3.504 0.496 RESID 62 (E): C 179.690 179.690 178.692 0.998 RESID 62 (E): CA 58.990 58.990 58.630 0.360 RESID 62 (E): CB 30.310 30.310 29.018 1.292 RESID 62 (E): H 7.680 7.680 7.575 0.105 RESID 63 (I): N 122.340 122.340 119.879 2.461 RESID 63 (I): HA 3.570 3.570 3.258 0.312 RESID 63 (I): C 177.260 177.260 178.234 -0.974 RESID 63 (I): CA 65.890 65.890 64.730 1.160 RESID 63 (I): CB 37.980 37.980 37.117 0.863 RESID 63 (I): H 8.420 8.420 7.617 0.803 RESID 64 (T): N 116.970 116.970 115.760 1.210 RESID 64 (T): HA 3.940 3.940 3.990 -0.050 RESID 64 (T): C 176.520 176.520 176.813 -0.293 RESID 64 (T): CA 67.060 67.060 67.385 -0.325 RESID 64 (T): CB 68.750 68.750 68.403 0.347 RESID 64 (T): H 8.310 8.310 8.493 -0.183 RESID 65 (E): N 120.760 120.760 120.382 0.378 RESID 65 (E): HA 4.030 4.030 4.355 -0.325 RESID 65 (E): C 175.830 175.830 178.706 -2.876 RESID 65 (E): CA 59.500 59.500 58.777 0.723 RESID 65 (E): CB 29.770 29.770 29.471 0.299 RESID 65 (E): H 7.970 7.970 8.511 -0.541 RESID 66 (F): N 120.940 120.940 117.928 3.012 RESID 66 (F): HA 4.240 4.240 4.351 -0.111 RESID 66 (F): C 177.330 177.330 176.532 0.798 RESID 66 (F): CA 61.200 61.200 58.398 2.802 RESID 66 (F): CB 38.530 38.530 39.067 -0.537 RESID 66 (F): H 8.100 8.100 7.794 0.306 RESID 67 (F): N 118.110 118.110 118.267 -0.157 RESID 67 (F): HA 3.950 3.950 4.481 -0.531 RESID 67 (F): C 178.090 178.090 177.505 0.585 RESID 67 (F): CA 61.200 61.200 58.913 2.287 RESID 67 (F): CB 38.250 38.250 39.151 -0.901 RESID 67 (F): H 8.380 8.380 8.420 -0.040 RESID 68 (E): N 119.650 119.650 118.544 1.106 RESID 68 (E): HA 4.010 4.010 4.366 -0.356 RESID 68 (E): C 177.910 177.910 177.227 0.683 RESID 68 (E): CA 59.240 59.240 58.113 1.127 RESID 68 (E): CB 29.370 29.370 29.233 0.137 RESID 68 (E): H 8.230 8.230 8.325 -0.095 RESID 69 (A): N 119.090 119.090 121.573 -2.483 RESID 69 (A): HA 4.180 4.180 4.260 -0.080 RESID 69 (A): C 179.030 179.030 178.413 0.617 RESID 69 (A): CA 53.600 53.600 54.065 -0.465 RESID 69 (A): CB 18.780 18.780 18.326 0.454 RESID 69 (A): H 7.340 7.340 7.788 -0.448 RESID 70 (A): N 118.670 118.670 119.035 -0.365 RESID 70 (A): HA 4.020 4.020 4.337 -0.317 RESID 70 (A): C 176.820 176.820 176.794 0.026 RESID 70 (A): CA 53.090 53.090 52.444 0.646 RESID 70 (A): CB 19.610 19.610 20.259 -0.648 RESID 70 (A): H 8.050 8.050 7.893 0.157 RESID 71 (D): N 116.780 116.780 118.466 -1.686 RESID 71 (D): HA 5.220 5.220 5.221 -0.001 RESID 71 (D): CA 52.150 52.150 50.779 1.371 RESID 71 (D): CB 40.910 40.910 43.164 -2.254 RESID 71 (D): H 8.010 8.010 7.486 0.524 RESID 72 (P): HA 4.470 4.470 4.407 0.063 RESID 72 (P): C 177.970 177.970 177.402 0.568 RESID 72 (P): CA 64.910 64.910 65.084 -0.174 RESID 72 (P): CB 31.880 31.880 32.460 -0.580 RESID 73 (N): N 114.930 114.930 117.585 -2.655 RESID 73 (N): HA 4.880 4.880 4.513 0.367 RESID 73 (N): C 174.880 174.880 175.144 -0.264 RESID 73 (N): CA 52.840 52.840 53.761 -0.921 RESID 73 (N): CB 38.380 38.380 38.340 0.040 RESID 73 (N): H 9.030 9.030 8.649 0.381 RESID 74 (N): N 118.340 118.340 112.543 5.797 RESID 74 (N): HA 4.360 4.360 4.558 -0.198 RESID 74 (N): CA 54.590 54.590 53.871 0.719 RESID 74 (N): CB 37.160 37.160 36.320 0.840 RESID 74 (N): H 8.320 8.320 8.395 -0.075 RESID 75 (T): N 113.450 113.450 110.726 2.724 RESID 75 (T): HA 4.210 4.210 4.506 -0.296 RESID 75 (T): CA 63.410 63.410 60.709 2.701 RESID 75 (T): CB 70.540 70.540 68.740 1.800 RESID 75 (T): H 9.870 9.870 8.925 0.945 RESID 76 (G): N 111.810 111.810 108.567 3.243 RESID 76 (G): C 173.670 173.670 173.803 -0.133 RESID 76 (G): CA 45.120 45.120 45.656 -0.536 RESID 76 (G): H 10.250 10.250 8.567 1.683 RESID 77 (F): N 120.560 120.560 118.175 2.385 RESID 77 (F): HA 5.150 5.150 5.048 0.102 RESID 77 (F): CA 57.180 57.180 56.985 0.195 RESID 77 (F): CB 43.500 43.500 42.241 1.259 RESID 77 (F): H 8.110 8.110 7.602 0.508 RESID 78 (I): N 116.410 116.410 122.121 -5.711 RESID 78 (I): HA 4.390 4.390 4.224 0.166 RESID 78 (I): C 174.770 174.770 174.070 0.700 RESID 78 (I): CA 59.190 59.190 59.679 -0.489 RESID 78 (I): CB 41.180 41.180 40.252 0.928 RESID 78 (I): H 8.930 8.930 7.792 1.138 RESID 79 (D): N 125.220 125.220 125.019 0.201 RESID 79 (D): HA 4.500 4.500 4.562 -0.062 RESID 79 (D): C 176.490 176.490 176.751 -0.261 RESID 79 (D): CA 53.310 53.310 52.734 0.576 RESID 79 (D): CB 41.370 41.370 41.453 -0.083 RESID 79 (D): H 8.610 8.610 8.665 -0.055 RESID 80 (Y): N 125.760 125.760 127.825 -2.065 RESID 80 (Y): HA 3.990 3.990 3.934 0.056 RESID 80 (Y): C 177.140 177.140 176.855 0.285 RESID 80 (Y): CA 61.580 61.580 62.486 -0.906 RESID 80 (Y): CB 38.890 38.890 38.600 0.290 RESID 80 (Y): H 8.460 8.460 8.225 0.235 RESID 81 (K): N 118.320 118.320 118.533 -0.213 RESID 81 (K): HA 3.900 3.900 4.079 -0.179 RESID 81 (K): C 179.090 179.090 178.598 0.492 RESID 81 (K): CA 59.580 59.580 59.898 -0.318 RESID 81 (K): CB 31.760 31.760 31.807 -0.047 RESID 81 (K): H 8.410 8.410 8.342 0.068 RESID 82 (A): N 122.050 122.050 121.738 0.312 RESID 82 (A): HA 4.130 4.130 4.118 0.012 RESID 82 (A): C 179.740 179.740 179.562 0.178 RESID 82 (A): CA 54.520 54.520 54.744 -0.224 RESID 82 (A): CB 18.540 18.540 18.230 0.310 RESID 82 (A): H 7.770 7.770 7.905 -0.135 RESID 83 (F): N 117.810 117.810 116.511 1.299 RESID 83 (F): HA 4.290 4.290 4.223 0.067 RESID 83 (F): C 176.460 176.460 176.900 -0.440 RESID 83 (F): CA 60.030 60.030 60.158 -0.128 RESID 83 (F): CB 39.520 39.520 39.801 -0.281 RESID 83 (F): H 7.780 7.780 7.751 0.029 RESID 84 (A): N 121.530 121.530 121.426 0.104 RESID 84 (A): HA 3.660 3.660 4.091 -0.431 RESID 84 (A): C 179.010 179.010 179.285 -0.275 RESID 84 (A): CA 55.030 55.030 54.344 0.686 RESID 84 (A): CB 18.130 18.130 18.791 -0.661 RESID 84 (A): H 8.290 8.290 8.168 0.122 RESID 85 (A): N 117.720 117.720 121.413 -3.693 RESID 85 (A): HA 4.080 4.080 2.332 1.748 RESID 85 (A): C 179.570 179.570 178.281 1.289 RESID 85 (A): CA 54.370 54.370 54.189 0.181 RESID 85 (A): CB 18.290 18.290 18.103 0.187 RESID 85 (A): H 7.700 7.700 8.503 -0.803 RESID 86 (M): N 116.570 116.570 114.368 2.202 RESID 86 (M): HA 4.160 4.160 4.028 0.132 RESID 86 (M): C 177.360 177.360 176.719 0.641 RESID 86 (M): CA 57.380 57.380 56.589 0.791 RESID 86 (M): CB 32.720 32.720 32.259 0.461 RESID 86 (M): H 7.560 7.560 7.259 0.301 RESID 87 (L): N 119.090 119.090 116.186 2.904 RESID 87 (L): HA 3.970 3.970 4.236 -0.266 RESID 87 (L): C 177.420 177.420 177.428 -0.008 RESID 87 (L): CA 56.290 56.290 55.311 0.979 RESID 87 (L): CB 42.280 42.280 42.534 -0.254 RESID 87 (L): H 7.570 7.570 7.676 -0.106 RESID 88 (Y): N 117.060 117.060 115.081 1.979 RESID 88 (Y): HA 4.590 4.590 4.740 -0.150 RESID 88 (Y): C 175.870 175.870 174.427 1.443 RESID 88 (Y): CA 57.840 57.840 55.506 2.334 RESID 88 (Y): CB 38.640 38.640 37.797 0.843 RESID 88 (Y): H 7.740 7.740 7.079 0.661 RESID 89 (S): N 115.980 115.980 118.447 -2.467 RESID 89 (S): HA 4.440 4.440 4.166 0.274 RESID 89 (S): C 174.460 174.460 174.320 0.140 RESID 89 (S): CA 58.350 58.350 59.380 -1.030 RESID 89 (S): CB 63.990 63.990 62.215 1.775 RESID 89 (S): H 7.880 7.880 8.048 -0.168 RESID 90 (V): N 120.910 120.910 124.007 -3.097 RESID 90 (V): HA 4.140 4.140 4.137 0.003 RESID 90 (V): C 175.720 175.720 174.841 0.879 RESID 90 (V): CA 62.270 62.270 62.737 -0.467 RESID 90 (V): CB 32.840 32.840 32.598 0.242 RESID 90 (V): H 8.020 8.020 8.305 -0.285 RESID 91 (D): N 123.620 123.620 122.132 1.488 RESID 91 (D): HA 4.630 4.630 4.767 -0.137 RESID 91 (D): C 176.000 176.000 176.012 -0.012 RESID 91 (D): CA 54.510 54.510 54.690 -0.180 RESID 91 (D): CB 41.440 41.440 42.099 -0.659 RESID 91 (D): H 8.310 8.310 8.242 0.068 RESID 92 (E): N 122.170 122.170 120.932 1.238 RESID 92 (E): HA 4.360 4.360 4.501 -0.141 RESID 92 (E): C 175.660 175.660 176.463 -0.803 RESID 92 (E): CA 56.490 56.490 55.626 0.864 RESID 92 (E): CB 32.850 32.850 30.743 2.107 RESID 92 (E): H 8.320 8.320 8.415 -0.095 N HA C CA CB H RESID 11 (S): -1.202 0.221 1.751 -0.548 0.655 0.217 RESID 12 (S): -0.183 -0.287 0.123 0.777 -0.730 0.483 RESID 13 (G): -1.312 ----- -0.931 0.640 ----- -0.106 RESID 14 (L): 0.444 -0.212 0.422 0.707 0.825 0.037 RESID 15 (V): 1.676 -0.240 ----- 0.488 -0.439 0.444 RESID 16 (P): ----- -0.112 0.971 -0.820 0.049 ----- RESID 17 (R): 0.538 -0.327 0.683 0.401 -0.440 0.016 RESID 18 (G): -0.111 ----- -0.172 0.709 ----- -0.082 RESID 19 (S): 2.677 0.229 0.960 -1.041 1.346 -0.248 RESID 20 (H): 3.602 -0.413 -0.142 0.419 0.002 0.111 RESID 21 (M): 5.438 -0.289 -0.534 -1.414 0.102 0.440 RESID 22 (S): -0.873 0.054 -0.736 -0.925 0.818 0.243 RESID 23 (D): 1.500 0.081 -0.640 -0.295 0.808 0.184 RESID 24 (E): 1.411 0.088 0.122 0.094 0.623 0.935 RESID 25 (K): 3.215 -0.166 -1.061 0.513 -0.557 0.625 RESID 26 (T): -0.735 -0.079 -1.307 -1.309 0.488 0.621 RESID 27 (Q): -0.755 0.093 -0.085 -1.034 0.663 0.411 RESID 28 (L): 3.316 -0.224 -0.260 1.732 -0.282 0.489 RESID 29 (I): 0.185 -0.036 -0.496 -0.172 1.372 0.018 RESID 30 (E): 0.517 -0.219 1.011 0.658 0.247 0.189 RESID 31 (A): 1.115 -0.288 -0.556 -0.029 -0.803 0.284 RESID 32 (F): -1.102 0.068 -0.730 -1.513 0.733 0.277 RESID 33 (Y): 2.801 -0.376 0.206 0.712 1.194 -0.498 RESID 34 (N): -0.352 -0.201 0.874 -0.629 -0.895 0.050 RESID 35 (F): -0.468 -0.087 2.304 0.158 -1.019 -0.259 RESID 36 (D): 1.745 -0.291 0.562 -0.164 0.216 0.136 RESID 37 (G): -0.677 ----- -1.194 -0.407 ----- -0.906 RESID 38 (D): 1.974 -0.070 ----- 0.711 0.572 0.060 RESID 39 (Y): 1.040 0.196 0.237 0.213 0.892 -0.523 RESID 40 (D): 0.453 -0.185 1.647 0.887 0.295 -0.046 RESID 41 (G): 0.325 ----- 0.172 0.528 ----- -0.652 RESID 42 (F): -0.997 0.311 1.933 -0.348 -0.352 0.466 RESID 43 (V): -8.786 0.140 0.947 0.404 -1.572 0.897 RESID 44 (S): -2.052 0.501 0.330 0.230 0.741 0.675 RESID 45 (V): -1.048 0.248 -0.244 -0.633 0.519 -0.135 RESID 46 (E): 2.165 0.105 0.295 0.120 0.230 0.481 RESID 47 (E): 1.418 -0.128 0.383 1.312 0.132 0.375 RESID 48 (F): -0.411 -0.174 -0.889 0.439 0.155 0.383 RESID 49 (R): -0.637 -0.264 -0.537 -0.175 0.300 -0.282 RESID 50 (G): -0.151 ----- -0.804 -0.097 ----- -0.625 RESID 51 (I): 0.192 -0.252 1.386 0.100 -0.255 -0.065 RESID 52 (I): -0.821 -0.283 ----- 1.766 0.781 -0.222 RESID 53 (R): 0.227 0.061 0.169 0.934 -1.110 -0.562 RESID 54 (D): 0.495 -0.223 0.844 1.261 -0.357 -0.094 RESID 55 (G): -1.953 ----- -0.508 0.744 ----- -0.157 RESID 56 (L): -0.388 -0.097 ----- 0.755 0.375 0.270 RESID 57 (P): ----- 0.097 0.576 -0.613 -1.176 ----- RESID 58 (M): -3.024 -0.126 1.075 1.223 -0.527 -0.652 RESID 59 (T): -2.355 -0.035 -0.739 -0.679 1.110 -0.186 RESID 60 (E): -4.809 0.237 0.928 0.105 0.500 -0.116 RESID 61 (A): -1.454 0.163 0.344 -0.068 0.461 -0.061 RESID 62 (E): -0.165 0.496 0.998 0.360 1.292 0.105 RESID 63 (I): 2.461 0.312 -0.974 1.160 0.863 0.803 RESID 64 (T): 1.210 -0.050 -0.293 -0.325 0.347 -0.183 RESID 65 (E): 0.378 -0.325 -2.876 0.723 0.299 -0.541 RESID 66 (F): 3.012 -0.111 0.798 2.802 -0.537 0.306 RESID 67 (F): -0.157 -0.531 0.585 2.287 -0.901 -0.040 RESID 68 (E): 1.106 -0.356 0.683 1.127 0.137 -0.095 RESID 69 (A): -2.483 -0.080 0.617 -0.465 0.454 -0.448 RESID 70 (A): -0.365 -0.317 0.026 0.646 -0.648 0.157 RESID 71 (D): -1.686 -0.001 ----- 1.371 -2.254 0.524 RESID 72 (P): ----- 0.063 0.568 -0.174 -0.580 ----- RESID 73 (N): -2.655 0.367 -0.264 -0.921 0.040 0.381 RESID 74 (N): 5.797 -0.198 ----- 0.719 0.840 -0.075 RESID 75 (T): 2.724 -0.296 ----- 2.701 1.800 0.945 RESID 76 (G): 3.243 ----- -0.133 -0.536 ----- 1.683 RESID 77 (F): 2.385 0.102 ----- 0.195 1.259 0.508 RESID 78 (I): -5.711 0.166 0.700 -0.489 0.928 1.138 RESID 79 (D): 0.201 -0.062 -0.261 0.576 -0.083 -0.055 RESID 80 (Y): -2.065 0.056 0.285 -0.906 0.290 0.235 RESID 81 (K): -0.213 -0.179 0.492 -0.318 -0.047 0.068 RESID 82 (A): 0.312 0.012 0.178 -0.224 0.310 -0.135 RESID 83 (F): 1.299 0.067 -0.440 -0.128 -0.281 0.029 RESID 84 (A): 0.104 -0.431 -0.275 0.686 -0.661 0.122 RESID 85 (A): -3.693 1.748 1.289 0.181 0.187 -0.803 RESID 86 (M): 2.202 0.132 0.641 0.791 0.461 0.301 RESID 87 (L): 2.904 -0.266 -0.008 0.979 -0.254 -0.106 RESID 88 (Y): 1.979 -0.150 1.443 2.334 0.843 0.661 RESID 89 (S): -2.467 0.274 0.140 -1.030 1.775 -0.168 RESID 90 (V): -3.097 0.003 0.879 -0.467 0.242 -0.285 RESID 91 (D): 1.488 -0.137 -0.012 -0.180 -0.659 0.068 RESID 92 (E): 1.238 -0.141 -0.803 0.864 2.107 -0.095 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 79 Average Difference: -0.140 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 89 Average Difference: 0.035 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 75 Average Difference: -0.205 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 82 Average Difference: -0.258 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 75 Average Difference: -0.190 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 79 Average Difference: -0.106 +/- 0.452 ppm