For BMRB entry 18089: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 115.519 3.181 RESID 2 (S): HA 4.680 4.680 4.518 0.162 RESID 2 (S): CA 57.280 57.280 57.895 -0.615 RESID 2 (S): CB 65.190 65.190 64.681 0.509 RESID 2 (S): H 9.250 9.250 8.258 0.992 RESID 3 (E): N 122.910 122.910 121.427 1.483 RESID 3 (E): HA 4.110 4.110 4.103 0.007 RESID 3 (E): CA 60.480 60.480 59.161 1.319 RESID 3 (E): CB 29.010 29.010 29.712 -0.702 RESID 3 (E): H 9.250 9.250 8.740 0.510 RESID 4 (L): N 121.150 121.150 117.151 3.999 RESID 4 (L): HA 4.050 4.050 4.182 -0.132 RESID 4 (L): CA 57.690 57.690 57.517 0.173 RESID 4 (L): CB 42.150 42.150 41.064 1.086 RESID 4 (L): H 8.940 8.940 7.891 1.049 RESID 5 (E): N 118.630 118.630 119.068 -0.438 RESID 5 (E): HA 3.240 3.240 4.050 -0.810 RESID 5 (E): CA 59.710 59.710 59.325 0.385 RESID 5 (E): CB 28.970 28.970 28.946 0.024 RESID 5 (E): H 7.840 7.840 8.748 -0.908 RESID 6 (T): N 116.040 116.040 115.178 0.862 RESID 6 (T): HA 4.000 4.000 4.070 -0.070 RESID 6 (T): CA 66.620 66.620 65.281 1.339 RESID 6 (T): CB 68.650 68.650 68.251 0.399 RESID 6 (T): H 8.430 8.430 7.730 0.700 RESID 7 (A): N 125.730 125.730 125.042 0.688 RESID 7 (A): HA 4.270 4.270 4.107 0.163 RESID 7 (A): CA 55.590 55.590 54.983 0.607 RESID 7 (A): CB 18.150 18.150 18.481 -0.331 RESID 7 (A): H 8.290 8.290 7.628 0.662 RESID 8 (M): N 115.120 115.120 116.217 -1.097 RESID 8 (M): HA 4.870 4.870 4.150 0.720 RESID 8 (M): CA 56.540 56.540 58.840 -2.300 RESID 8 (M): CB 28.950 28.950 31.987 -3.037 RESID 8 (M): H 8.100 8.100 7.646 0.454 RESID 9 (E): N 120.560 120.560 118.524 2.036 RESID 9 (E): HA 4.110 4.110 3.975 0.135 RESID 9 (E): CA 60.480 60.480 59.337 1.143 RESID 9 (E): CB 28.840 28.840 28.959 -0.119 RESID 9 (E): H 8.710 8.710 7.862 0.848 RESID 10 (T): N 118.800 118.800 113.832 4.968 RESID 10 (T): HA 4.120 4.120 4.160 -0.040 RESID 10 (T): CA 67.230 67.230 65.295 1.935 RESID 10 (T): CB 67.570 67.570 68.583 -1.013 RESID 10 (T): H 8.470 8.470 7.859 0.611 RESID 11 (L): N 121.860 121.860 120.766 1.094 RESID 11 (L): HA 4.110 4.110 4.258 -0.148 RESID 11 (L): CA 60.480 60.480 57.909 2.571 RESID 11 (L): CB 41.940 41.940 40.769 1.171 RESID 11 (L): H 8.340 8.340 7.732 0.608 RESID 12 (I): N 121.270 121.270 117.262 4.008 RESID 12 (I): HA 3.550 3.550 4.144 -0.594 RESID 12 (I): CA 66.160 66.160 64.557 1.603 RESID 12 (I): CB 38.400 38.400 38.051 0.349 RESID 12 (I): H 8.480 8.480 7.914 0.566 RESID 13 (N): N 120.510 120.510 120.394 0.116 RESID 13 (N): HA 4.350 4.350 4.477 -0.127 RESID 13 (N): CA 56.490 56.490 56.334 0.156 RESID 13 (N): CB 37.940 37.940 37.765 0.175 RESID 13 (N): H 8.690 8.690 8.609 0.081 RESID 14 (V): N 121.990 121.990 118.427 3.563 RESID 14 (V): HA 3.870 3.870 3.959 -0.089 RESID 14 (V): CA 66.550 66.550 64.035 2.514 RESID 14 (V): CB 31.710 31.710 32.335 -0.625 RESID 14 (V): H 8.880 8.880 7.398 1.482 RESID 15 (F): N 120.470 120.470 120.259 0.211 RESID 15 (F): HA 3.570 3.570 3.676 -0.106 RESID 15 (F): CA 62.480 62.480 61.183 1.297 RESID 15 (F): CB 39.500 39.500 39.081 0.419 RESID 15 (F): H 7.480 7.480 7.805 -0.325 RESID 16 (H): N 118.280 118.280 119.066 -0.786 RESID 16 (H): HA 5.250 5.250 4.232 1.018 RESID 16 (H): CA 54.970 54.970 58.506 -3.536 RESID 16 (H): CB 30.130 30.130 29.945 0.185 RESID 16 (H): H 9.270 9.270 8.164 1.106 RESID 17 (A): N 121.080 121.080 121.174 -0.094 RESID 17 (A): HA 3.840 3.840 4.130 -0.290 RESID 17 (A): CA 54.440 54.440 53.890 0.550 RESID 17 (A): CB 17.600 17.600 18.776 -1.176 RESID 17 (A): H 8.160 8.160 7.315 0.845 RESID 18 (H): N 112.570 112.570 112.541 0.029 RESID 18 (H): HA 4.350 4.350 4.617 -0.267 RESID 18 (H): CA 56.490 56.490 55.008 1.482 RESID 18 (H): CB 30.990 30.990 31.494 -0.504 RESID 18 (H): H 7.410 7.410 7.474 -0.064 RESID 19 (S): HA 4.110 4.110 4.130 -0.020 RESID 19 (S): CA 60.480 60.480 58.171 2.309 RESID 19 (S): CB 61.800 61.800 62.617 -0.817 RESID 20 (G): N 106.720 106.720 114.831 -8.111 RESID 20 (G): CA 45.240 45.240 45.475 -0.235 RESID 20 (G): H 8.260 8.260 8.363 -0.103 RESID 21 (K): N 120.240 120.240 121.091 -0.851 RESID 21 (K): HA 3.990 3.990 4.105 -0.115 RESID 21 (K): CA 58.460 58.460 58.194 0.266 RESID 21 (K): CB 32.500 32.500 32.218 0.282 RESID 21 (K): H 7.640 7.640 7.997 -0.357 RESID 22 (E): N 117.060 117.060 118.314 -1.254 RESID 22 (E): HA 4.430 4.430 4.169 0.261 RESID 22 (E): CA 55.380 55.380 57.305 -1.925 RESID 22 (E): CB 31.040 31.040 29.793 1.247 RESID 22 (E): H 7.840 7.840 8.320 -0.480 RESID 23 (G): N 107.770 107.770 103.801 3.969 RESID 23 (G): CA 45.830 45.830 44.905 0.925 RESID 23 (G): H 8.100 8.100 8.279 -0.179 RESID 24 (D): N 122.990 122.990 119.313 3.677 RESID 24 (D): HA 4.580 4.580 4.854 -0.274 RESID 24 (D): CA 53.610 53.610 52.695 0.915 RESID 24 (D): CB 42.360 42.360 43.193 -0.833 RESID 24 (D): H 8.190 8.190 7.786 0.404 RESID 25 (K): N 124.920 124.920 119.912 5.008 RESID 25 (K): HA 4.090 4.090 4.001 0.089 RESID 25 (K): CA 57.370 57.370 57.168 0.202 RESID 25 (K): CB 32.010 32.010 32.946 -0.936 RESID 25 (K): H 8.440 8.440 8.504 -0.064 RESID 26 (Y): N 117.220 117.220 116.092 1.128 RESID 26 (Y): HA 5.120 5.120 4.756 0.364 RESID 26 (Y): CA 57.380 57.380 57.291 0.089 RESID 26 (Y): CB 37.700 37.700 38.427 -0.727 RESID 26 (Y): H 8.490 8.490 7.894 0.596 RESID 27 (K): N 118.300 118.300 118.458 -0.158 RESID 27 (K): HA 5.490 5.490 5.502 -0.012 RESID 27 (K): CA 53.820 53.820 54.523 -0.703 RESID 27 (K): CB 37.460 37.460 36.854 0.606 RESID 27 (K): H 7.870 7.870 7.335 0.535 RESID 28 (L): N 121.380 121.380 121.629 -0.249 RESID 28 (L): HA 4.730 4.730 4.603 0.127 RESID 28 (L): CA 52.820 52.820 54.222 -1.403 RESID 28 (L): CB 46.370 46.370 45.752 0.618 RESID 28 (L): H 8.830 8.830 8.877 -0.047 RESID 29 (S): N 120.620 120.620 115.855 4.765 RESID 29 (S): HA 5.030 5.030 5.009 0.021 RESID 29 (S): CA 57.890 57.890 57.936 -0.046 RESID 29 (S): CB 64.270 64.270 64.718 -0.448 RESID 29 (S): H 8.940 8.940 8.538 0.402 RESID 30 (K): N 124.430 124.430 122.174 2.256 RESID 30 (K): HA 3.870 3.870 4.155 -0.285 RESID 30 (K): CA 61.630 61.630 59.616 2.014 RESID 30 (K): CB 31.710 31.710 32.790 -1.080 RESID 30 (K): H 8.820 8.820 8.211 0.609 RESID 31 (K): N 120.230 120.230 118.498 1.732 RESID 31 (K): HA 4.170 4.170 3.925 0.245 RESID 31 (K): CA 59.340 59.340 59.059 0.282 RESID 31 (K): CB 32.500 32.500 31.889 0.611 RESID 31 (K): H 8.730 8.730 7.461 1.269 RESID 32 (E): N 121.570 121.570 119.928 1.642 RESID 32 (E): HA 4.100 4.100 4.075 0.025 RESID 32 (E): CA 58.040 58.040 58.978 -0.938 RESID 32 (E): CB 28.670 28.670 29.095 -0.425 RESID 32 (E): H 7.780 7.780 7.644 0.136 RESID 33 (L): N 121.620 121.620 120.033 1.587 RESID 33 (L): HA 4.000 4.000 3.876 0.124 RESID 33 (L): CA 57.290 57.290 58.054 -0.764 RESID 33 (L): CB 40.500 40.500 41.569 -1.069 RESID 33 (L): H 8.910 8.910 7.506 1.404 RESID 34 (K): N 120.460 120.460 118.242 2.218 RESID 34 (K): HA 3.620 3.620 3.897 -0.277 RESID 34 (K): CA 60.940 60.940 59.541 1.399 RESID 34 (K): CB 31.410 31.410 32.131 -0.721 RESID 34 (K): H 8.440 8.440 8.025 0.415 RESID 35 (E): N 117.190 117.190 118.832 -1.642 RESID 35 (E): HA 4.070 4.070 4.419 -0.349 RESID 35 (E): CA 59.270 59.270 58.734 0.536 RESID 35 (E): CB 29.030 29.030 29.822 -0.792 RESID 35 (E): H 7.200 7.200 7.772 -0.572 RESID 36 (L): N 122.760 122.760 118.914 3.846 RESID 36 (L): HA 3.760 3.760 4.172 -0.412 RESID 36 (L): CA 59.000 59.000 57.962 1.038 RESID 36 (L): CB 42.280 42.280 41.271 1.009 RESID 36 (L): H 8.310 8.310 7.802 0.508 RESID 37 (L): N 120.220 120.220 118.764 1.456 RESID 37 (L): HA 3.680 3.680 4.261 -0.581 RESID 37 (L): CA 58.320 58.320 57.634 0.686 RESID 37 (L): CB 41.520 41.520 42.497 -0.977 RESID 37 (L): H 8.820 8.820 8.672 0.148 RESID 38 (Q): N 113.470 113.470 116.832 -3.362 RESID 38 (Q): HA 3.760 3.760 4.174 -0.414 RESID 38 (Q): CA 59.000 59.000 58.113 0.887 RESID 38 (Q): CB 28.860 28.860 28.353 0.507 RESID 38 (Q): H 8.110 8.110 7.944 0.166 RESID 39 (T): N 109.960 109.960 113.205 -3.245 RESID 39 (T): HA 4.290 4.290 4.344 -0.054 RESID 39 (T): CA 64.560 64.560 63.948 0.612 RESID 39 (T): CB 69.750 69.750 69.430 0.320 RESID 39 (T): H 7.720 7.720 7.576 0.144 RESID 40 (E): N 118.420 118.420 118.839 -0.419 RESID 40 (E): HA 4.720 4.720 4.430 0.290 RESID 40 (E): CA 56.790 56.790 56.766 0.024 RESID 40 (E): CB 30.200 30.200 32.040 -1.840 RESID 40 (E): H 9.020 9.020 7.975 1.045 RESID 41 (L): N 119.120 119.120 121.346 -2.226 RESID 41 (L): HA 5.130 5.130 4.631 0.499 RESID 41 (L): CA 53.160 53.160 53.931 -0.771 RESID 41 (L): CB 42.040 42.040 43.077 -1.037 RESID 41 (L): H 7.760 7.760 7.790 -0.030 RESID 42 (S): N 112.960 112.960 116.488 -3.528 RESID 42 (S): HA 3.870 3.870 4.413 -0.543 RESID 42 (S): CA 61.630 61.630 57.851 3.779 RESID 42 (S): CB 62.790 62.790 61.205 1.585 RESID 42 (S): H 6.940 6.940 8.026 -1.086 RESID 43 (G): N 114.580 114.580 112.116 2.464 RESID 43 (G): CA 46.780 46.780 45.596 1.184 RESID 43 (G): H 9.250 9.250 8.670 0.580 RESID 44 (F): N 124.560 124.560 118.655 5.905 RESID 44 (F): HA 4.590 4.590 4.288 0.302 RESID 44 (F): CA 57.480 57.480 59.624 -2.144 RESID 44 (F): CB 35.950 35.950 38.754 -2.804 RESID 44 (F): H 8.320 8.320 7.673 0.647 RESID 45 (L): N 116.140 116.140 119.218 -3.078 RESID 45 (L): HA 4.170 4.170 4.045 0.125 RESID 45 (L): CA 57.370 57.370 57.965 -0.595 RESID 45 (L): CB 41.250 41.250 40.781 0.469 RESID 45 (L): H 8.650 8.650 7.890 0.760 RESID 46 (D): N 119.960 119.960 116.367 3.593 RESID 46 (D): HA 4.710 4.710 4.626 0.084 RESID 46 (D): CA 55.640 55.640 55.417 0.223 RESID 46 (D): CB 41.520 41.520 40.557 0.963 RESID 46 (D): H 7.730 7.730 8.061 -0.331 RESID 47 (A): N 124.260 124.260 119.661 4.599 RESID 47 (A): HA 4.620 4.620 4.552 0.068 RESID 47 (A): CA 50.510 50.510 52.199 -1.689 RESID 47 (A): CB 18.850 18.850 20.850 -2.000 RESID 47 (A): H 7.740 7.740 7.522 0.218 RESID 48 (Q): N 117.380 117.380 118.112 -0.732 RESID 48 (Q): HA 4.090 4.090 4.017 0.073 RESID 48 (Q): CA 57.370 57.370 56.543 0.827 RESID 48 (Q): CB 30.470 30.470 27.756 2.714 RESID 48 (Q): H 7.650 7.650 8.571 -0.921 RESID 49 (K): N 121.400 121.400 120.652 0.748 RESID 49 (K): HA 4.130 4.130 4.378 -0.248 RESID 49 (K): CA 56.240 56.240 56.357 -0.117 RESID 49 (K): CB 30.920 30.920 33.135 -2.215 RESID 49 (K): H 8.000 8.000 8.238 -0.238 RESID 50 (D): N 119.180 119.180 122.524 -3.344 RESID 50 (D): HA 4.660 4.660 4.916 -0.256 RESID 50 (D): CA 51.600 51.600 53.727 -2.127 RESID 50 (D): CB 39.860 39.860 39.919 -0.059 RESID 50 (D): H 7.500 7.500 7.784 -0.284 RESID 51 (V): N 122.100 122.100 126.218 -4.118 RESID 51 (V): HA 3.860 3.860 3.657 0.203 RESID 51 (V): CA 64.750 64.750 66.161 -1.411 RESID 51 (V): CB 31.970 31.970 31.829 0.141 RESID 51 (V): H 7.670 7.670 8.235 -0.565 RESID 52 (D): N 119.490 119.490 119.547 -0.057 RESID 52 (D): HA 4.350 4.350 4.317 0.033 RESID 52 (D): CA 57.160 57.160 57.547 -0.388 RESID 52 (D): CB 40.600 40.600 40.670 -0.070 RESID 52 (D): H 8.130 8.130 8.273 -0.143 RESID 53 (A): N 122.220 122.220 122.199 0.021 RESID 53 (A): HA 4.020 4.020 4.228 -0.208 RESID 53 (A): CA 54.560 54.560 54.859 -0.299 RESID 53 (A): CB 18.740 18.740 18.807 -0.067 RESID 53 (A): H 7.540 7.540 7.591 -0.051 RESID 54 (V): N 118.080 118.080 118.852 -0.772 RESID 54 (V): HA 3.350 3.350 3.595 -0.245 RESID 54 (V): CA 66.580 66.580 66.656 -0.076 RESID 54 (V): CB 31.720 31.720 31.292 0.428 RESID 54 (V): H 7.310 7.310 8.204 -0.894 RESID 55 (D): N 119.630 119.630 119.324 0.306 RESID 55 (D): HA 4.280 4.280 4.446 -0.166 RESID 55 (D): CA 57.380 57.380 57.075 0.305 RESID 55 (D): CB 40.910 40.910 40.758 0.152 RESID 55 (D): H 8.530 8.530 8.770 -0.240 RESID 56 (K): N 118.060 118.060 119.738 -1.678 RESID 56 (K): HA 3.930 3.930 4.062 -0.132 RESID 56 (K): CA 59.820 59.820 59.422 0.398 RESID 56 (K): CB 32.500 32.500 32.555 -0.055 RESID 56 (K): H 7.950 7.950 7.430 0.520 RESID 57 (V): N 119.310 119.310 120.469 -1.159 RESID 57 (V): HA 3.720 3.720 3.973 -0.253 RESID 57 (V): CA 66.060 66.060 64.488 1.572 RESID 57 (V): CB 32.090 32.090 31.708 0.382 RESID 57 (V): H 7.280 7.280 7.612 -0.332 RESID 58 (M): N 115.980 115.980 119.667 -3.687 RESID 58 (M): HA 4.090 4.090 4.121 -0.031 RESID 58 (M): CA 57.370 57.370 58.814 -1.444 RESID 58 (M): CB 31.310 31.310 31.826 -0.516 RESID 58 (M): H 8.360 8.360 7.727 0.633 RESID 59 (K): N 118.900 118.900 116.924 1.976 RESID 59 (K): HA 4.070 4.070 4.151 -0.081 RESID 59 (K): CA 59.270 59.270 59.051 0.219 RESID 59 (K): CB 32.510 32.510 31.765 0.745 RESID 59 (K): H 8.620 8.620 7.760 0.860 RESID 60 (E): N 119.830 119.830 121.370 -1.540 RESID 60 (E): HA 4.070 4.070 4.255 -0.185 RESID 60 (E): CA 59.270 59.270 58.580 0.690 RESID 60 (E): CB 28.660 28.660 30.274 -1.614 RESID 60 (E): H 7.430 7.430 7.518 -0.088 RESID 61 (L): N 116.920 116.920 120.134 -3.214 RESID 61 (L): HA 3.950 3.950 4.018 -0.068 RESID 61 (L): CA 57.270 57.270 57.787 -0.517 RESID 61 (L): CB 40.550 40.550 41.411 -0.861 RESID 61 (L): H 7.580 7.580 8.388 -0.808 RESID 62 (D): N 116.060 116.060 117.162 -1.102 RESID 62 (D): HA 4.460 4.460 4.430 0.030 RESID 62 (D): CA 56.160 56.160 56.568 -0.408 RESID 62 (D): CB 41.640 41.640 41.056 0.584 RESID 62 (D): H 7.610 7.610 7.853 -0.243 RESID 63 (E): N 118.870 118.870 115.523 3.347 RESID 63 (E): HA 4.100 4.100 4.396 -0.296 RESID 63 (E): CA 58.040 58.040 56.644 1.396 RESID 63 (E): CB 30.050 30.050 29.660 0.390 RESID 63 (E): H 8.120 8.120 7.843 0.277 RESID 64 (N): N 117.720 117.720 117.258 0.462 RESID 64 (N): HA 5.160 5.160 4.862 0.298 RESID 64 (N): CA 51.930 51.930 53.238 -1.308 RESID 64 (N): CB 38.650 38.650 40.024 -1.374 RESID 64 (N): H 7.720 7.720 7.741 -0.021 RESID 65 (G): N 107.110 107.110 110.421 -3.311 RESID 65 (G): CA 47.910 47.910 47.299 0.611 RESID 65 (G): H 7.750 7.750 8.139 -0.389 RESID 66 (D): N 115.600 115.600 120.640 -5.040 RESID 66 (D): HA 4.840 4.840 4.497 0.343 RESID 66 (D): CA 54.050 54.050 55.479 -1.429 RESID 66 (D): CB 40.600 40.600 40.301 0.298 RESID 66 (D): H 8.320 8.320 8.576 -0.256 RESID 67 (G): N 109.220 109.220 108.268 0.952 RESID 67 (G): CA 44.810 44.810 44.920 -0.110 RESID 67 (G): H 8.260 8.260 7.306 0.954 RESID 68 (E): N 117.450 117.450 118.516 -1.066 RESID 68 (E): HA 5.250 5.250 4.996 0.254 RESID 68 (E): CA 54.970 54.970 55.861 -0.891 RESID 68 (E): CB 33.920 33.920 32.113 1.807 RESID 68 (E): H 8.500 8.500 8.333 0.167 RESID 69 (V): N 115.390 115.390 117.211 -1.821 RESID 69 (V): HA 4.970 4.970 4.555 0.415 RESID 69 (V): CA 59.130 59.130 59.643 -0.513 RESID 69 (V): CB 35.090 35.090 34.947 0.143 RESID 69 (V): H 9.190 9.190 9.150 0.040 RESID 70 (D): N 120.970 120.970 117.727 3.243 RESID 70 (D): HA 5.570 5.570 5.267 0.303 RESID 70 (D): CA 51.040 51.040 52.910 -1.870 RESID 70 (D): CB 42.740 42.740 43.200 -0.460 RESID 70 (D): H 8.300 8.300 8.129 0.171 RESID 71 (F): N 119.360 119.360 118.934 0.426 RESID 71 (F): HA 3.480 3.480 3.239 0.241 RESID 71 (F): CA 61.500 61.500 61.190 0.310 RESID 71 (F): CB 40.600 40.600 39.838 0.762 RESID 71 (F): H 9.520 9.520 8.957 0.563 RESID 72 (Q): N 116.880 116.880 118.596 -1.716 RESID 72 (Q): HA 3.420 3.420 3.782 -0.362 RESID 72 (Q): CA 60.780 60.780 58.784 1.996 RESID 72 (Q): CB 28.980 28.980 28.531 0.449 RESID 72 (Q): H 8.180 8.180 8.120 0.060 RESID 73 (E): N 119.720 119.720 119.943 -0.223 RESID 73 (E): HA 3.990 3.990 4.025 -0.035 RESID 73 (E): CA 59.190 59.190 58.691 0.499 RESID 73 (E): CB 30.470 30.470 29.420 1.050 RESID 73 (E): H 8.250 8.250 7.922 0.328 RESID 74 (Y): N 122.440 122.440 120.315 2.125 RESID 74 (Y): HA 4.340 4.340 4.149 0.191 RESID 74 (Y): CA 60.270 60.270 61.091 -0.821 RESID 74 (Y): CB 36.820 36.820 38.162 -1.342 RESID 74 (Y): H 8.250 8.250 8.069 0.181 RESID 75 (V): N 120.220 120.220 118.069 2.151 RESID 75 (V): HA 2.660 2.660 3.466 -0.806 RESID 75 (V): CA 66.980 66.980 65.179 1.801 RESID 75 (V): CB 30.480 30.480 31.026 -0.546 RESID 75 (V): H 8.010 8.010 7.231 0.779 RESID 76 (V): N 119.350 119.350 120.384 -1.034 RESID 76 (V): HA 3.350 3.350 3.719 -0.369 RESID 76 (V): CA 66.610 66.610 65.238 1.372 RESID 76 (V): CB 31.710 31.710 31.372 0.338 RESID 76 (V): H 7.540 7.540 8.094 -0.554 RESID 77 (L): N 121.420 121.420 120.928 0.492 RESID 77 (L): HA 4.180 4.180 3.869 0.311 RESID 77 (L): CA 58.260 58.260 58.442 -0.182 RESID 77 (L): CB 41.950 41.950 41.631 0.319 RESID 77 (L): H 7.760 7.760 8.123 -0.363 RESID 78 (V): N 119.530 119.530 114.185 5.345 RESID 78 (V): HA 3.440 3.440 3.658 -0.218 RESID 78 (V): CA 67.230 67.230 65.461 1.769 RESID 78 (V): CB 31.410 31.410 31.413 -0.003 RESID 78 (V): H 8.370 8.370 7.118 1.252 RESID 79 (A): N 125.030 125.030 122.908 2.122 RESID 79 (A): HA 4.030 4.030 4.024 0.006 RESID 79 (A): CA 56.070 56.070 54.221 1.849 RESID 79 (A): CB 18.020 18.020 18.492 -0.472 RESID 79 (A): H 9.070 9.070 7.196 1.874 RESID 80 (A): N 122.060 122.060 121.397 0.663 RESID 80 (A): HA 3.990 3.990 3.880 0.110 RESID 80 (A): CA 55.380 55.380 54.919 0.461 RESID 80 (A): CB 17.560 17.560 18.138 -0.578 RESID 80 (A): H 8.350 8.350 8.508 -0.158 RESID 81 (L): N 117.650 117.650 116.315 1.335 RESID 81 (L): HA 4.050 4.050 3.753 0.297 RESID 81 (L): CA 57.690 57.690 57.216 0.474 RESID 81 (L): CB 41.830 41.830 41.557 0.273 RESID 81 (L): H 8.060 8.060 7.381 0.679 RESID 82 (T): N 117.560 117.560 115.641 1.919 RESID 82 (T): HA 3.680 3.680 2.560 1.120 RESID 82 (T): CA 68.820 68.820 66.457 2.363 RESID 82 (T): CB 67.570 67.570 68.398 -0.828 RESID 82 (T): H 8.320 8.320 6.919 1.401 RESID 83 (V): N 121.390 121.390 117.977 3.413 RESID 83 (V): HA 3.090 3.090 3.541 -0.451 RESID 83 (V): CA 65.120 65.120 66.017 -0.897 RESID 83 (V): CB 30.880 30.880 30.698 0.181 RESID 83 (V): H 8.000 8.000 7.956 0.044 RESID 84 (A): N 116.970 116.970 122.278 -5.308 RESID 84 (A): HA 4.580 4.580 3.986 0.594 RESID 84 (A): CA 53.640 53.640 54.890 -1.250 RESID 84 (A): CB 20.820 20.820 17.803 3.017 RESID 84 (A): H 7.100 7.100 7.503 -0.403 RESID 85 (C): N 112.170 112.170 114.667 -2.497 RESID 85 (C): HA 4.540 4.540 4.427 0.113 RESID 85 (C): CA 60.330 60.330 59.621 0.709 RESID 85 (C): CB 32.390 32.390 28.434 3.955 RESID 85 (C): H 7.360 7.360 7.503 -0.143 RESID 86 (N): N 118.980 118.980 120.463 -1.483 RESID 86 (N): HA 4.480 4.480 4.806 -0.326 RESID 86 (N): CA 54.750 54.750 55.623 -0.873 RESID 86 (N): CB 42.110 42.110 38.779 3.331 RESID 86 (N): H 8.440 8.440 8.558 -0.118 RESID 87 (N): N 124.820 124.820 119.783 5.037 RESID 87 (N): HA 4.350 4.350 4.162 0.188 RESID 87 (N): CA 56.490 56.490 55.487 1.003 RESID 87 (N): CB 38.330 38.330 37.793 0.537 RESID 87 (N): H 9.210 9.210 8.239 0.971 RESID 88 (F): N 120.560 120.560 120.823 -0.263 RESID 88 (F): HA 4.110 4.110 3.144 0.966 RESID 88 (F): CA 60.480 60.480 59.938 0.542 RESID 88 (F): CB 39.460 39.460 38.784 0.676 RESID 88 (F): H 8.690 8.690 7.675 1.015 RESID 89 (F): N 112.650 112.650 117.911 -5.261 RESID 89 (F): HA 3.760 3.760 4.317 -0.557 RESID 89 (F): CA 59.000 59.000 58.822 0.178 RESID 89 (F): CB 39.020 39.020 38.137 0.883 RESID 89 (F): H 7.440 7.440 8.363 -0.923 RESID 90 (W): N 118.650 118.650 118.487 0.163 RESID 90 (W): HA 4.590 4.590 4.570 0.020 RESID 90 (W): CA 56.300 56.300 54.997 1.303 RESID 90 (W): CB 31.450 31.450 26.651 4.800 RESID 90 (W): H 7.360 7.360 7.288 0.072 RESID 91 (E): N 121.410 121.410 120.332 1.078 RESID 91 (E): HA 4.350 4.350 4.156 0.194 RESID 91 (E): CA 56.490 56.490 56.588 -0.098 RESID 91 (E): CB 30.470 30.470 30.076 0.393 RESID 91 (E): H 7.820 7.820 7.887 -0.067 RESID 92 (N): N 120.680 120.680 120.859 -0.179 RESID 92 (N): HA 4.730 4.730 4.585 0.145 RESID 92 (N): CA 52.820 52.820 54.573 -1.753 RESID 92 (N): CB 39.010 39.010 38.882 0.128 RESID 92 (N): H 8.590 8.590 8.606 -0.016 N HA C CA CB H RESID 3 (E): 1.483 0.007 ----- 1.319 -0.702 0.510 RESID 4 (L): 3.999 -0.132 ----- 0.173 1.086 1.049 RESID 5 (E): -0.438 -0.810 ----- 0.385 0.024 -0.908 RESID 6 (T): 0.862 -0.070 ----- 1.339 0.399 0.700 RESID 7 (A): 0.688 0.163 ----- 0.607 -0.331 0.662 RESID 8 (M): -1.097 0.720 ----- -2.300 -3.037 0.454 RESID 9 (E): 2.036 0.135 ----- 1.143 -0.119 0.848 RESID 10 (T): 4.968 -0.040 ----- 1.935 -1.013 0.611 RESID 11 (L): 1.094 -0.148 ----- 2.571 1.171 0.608 RESID 12 (I): 4.008 -0.594 ----- 1.603 0.349 0.566 RESID 13 (N): 0.116 -0.127 ----- 0.156 0.175 0.081 RESID 14 (V): 3.563 -0.089 ----- 2.514 -0.625 1.482 RESID 15 (F): 0.211 -0.106 ----- 1.297 0.419 -0.325 RESID 16 (H): -0.786 1.018 ----- -3.536 0.185 1.106 RESID 17 (A): -0.094 -0.290 ----- 0.550 -1.176 0.845 RESID 18 (H): 0.029 -0.267 ----- 1.482 -0.504 -0.064 RESID 19 (S): ----- -0.020 ----- 2.309 -0.817 ----- RESID 20 (G): -8.111 ----- ----- -0.235 ----- -0.103 RESID 21 (K): -0.851 -0.115 ----- 0.266 0.282 -0.357 RESID 22 (E): -1.254 0.261 ----- -1.925 1.247 -0.480 RESID 23 (G): 3.969 ----- ----- 0.925 ----- -0.179 RESID 24 (D): 3.677 -0.274 ----- 0.915 -0.833 0.404 RESID 25 (K): 5.008 0.089 ----- 0.202 -0.936 -0.064 RESID 26 (Y): 1.128 0.364 ----- 0.089 -0.727 0.596 RESID 27 (K): -0.158 -0.012 ----- -0.703 0.606 0.535 RESID 28 (L): -0.249 0.127 ----- -1.403 0.618 -0.047 RESID 29 (S): 4.765 0.021 ----- -0.046 -0.448 0.402 RESID 30 (K): 2.256 -0.285 ----- 2.014 -1.080 0.609 RESID 31 (K): 1.732 0.245 ----- 0.282 0.611 1.269 RESID 32 (E): 1.642 0.025 ----- -0.938 -0.425 0.136 RESID 33 (L): 1.587 0.124 ----- -0.764 -1.069 1.404 RESID 34 (K): 2.218 -0.277 ----- 1.399 -0.721 0.415 RESID 35 (E): -1.642 -0.349 ----- 0.536 -0.792 -0.572 RESID 36 (L): 3.846 -0.412 ----- 1.038 1.009 0.508 RESID 37 (L): 1.456 -0.581 ----- 0.686 -0.977 0.148 RESID 38 (Q): -3.362 -0.414 ----- 0.887 0.507 0.166 RESID 39 (T): -3.245 -0.054 ----- 0.612 0.320 0.144 RESID 40 (E): -0.419 0.290 ----- 0.024 -1.840 1.045 RESID 41 (L): -2.226 0.499 ----- -0.771 -1.037 -0.030 RESID 42 (S): -3.528 -0.543 ----- 3.779 1.585 -1.086 RESID 43 (G): 2.464 ----- ----- 1.184 ----- 0.580 RESID 44 (F): 5.905 0.302 ----- -2.144 -2.804 0.647 RESID 45 (L): -3.078 0.125 ----- -0.595 0.469 0.760 RESID 46 (D): 3.593 0.084 ----- 0.223 0.963 -0.331 RESID 47 (A): 4.599 0.068 ----- -1.689 -2.000 0.218 RESID 48 (Q): -0.732 0.073 ----- 0.827 2.714 -0.921 RESID 49 (K): 0.748 -0.248 ----- -0.117 -2.215 -0.238 RESID 50 (D): -3.344 -0.256 ----- -2.127 -0.059 -0.284 RESID 51 (V): -4.118 0.203 ----- -1.411 0.141 -0.565 RESID 52 (D): -0.057 0.033 ----- -0.388 -0.070 -0.143 RESID 53 (A): 0.021 -0.208 ----- -0.299 -0.067 -0.051 RESID 54 (V): -0.772 -0.245 ----- -0.076 0.428 -0.894 RESID 55 (D): 0.306 -0.166 ----- 0.305 0.152 -0.240 RESID 56 (K): -1.678 -0.132 ----- 0.398 -0.055 0.520 RESID 57 (V): -1.159 -0.253 ----- 1.572 0.382 -0.332 RESID 58 (M): -3.687 -0.031 ----- -1.444 -0.516 0.633 RESID 59 (K): 1.976 -0.081 ----- 0.219 0.745 0.860 RESID 60 (E): -1.540 -0.185 ----- 0.690 -1.614 -0.088 RESID 61 (L): -3.214 -0.068 ----- -0.517 -0.861 -0.808 RESID 62 (D): -1.102 0.030 ----- -0.408 0.584 -0.243 RESID 63 (E): 3.347 -0.296 ----- 1.396 0.390 0.277 RESID 64 (N): 0.462 0.298 ----- -1.308 -1.374 -0.021 RESID 65 (G): -3.311 ----- ----- 0.611 ----- -0.389 RESID 66 (D): -5.040 0.343 ----- -1.429 0.298 -0.256 RESID 67 (G): 0.952 ----- ----- -0.110 ----- 0.954 RESID 68 (E): -1.066 0.254 ----- -0.891 1.807 0.167 RESID 69 (V): -1.821 0.415 ----- -0.513 0.143 0.040 RESID 70 (D): 3.243 0.303 ----- -1.870 -0.460 0.171 RESID 71 (F): 0.426 0.241 ----- 0.310 0.762 0.563 RESID 72 (Q): -1.716 -0.362 ----- 1.996 0.449 0.060 RESID 73 (E): -0.223 -0.035 ----- 0.499 1.050 0.328 RESID 74 (Y): 2.125 0.191 ----- -0.821 -1.342 0.181 RESID 75 (V): 2.151 -0.806 ----- 1.801 -0.546 0.779 RESID 76 (V): -1.034 -0.369 ----- 1.372 0.338 -0.554 RESID 77 (L): 0.492 0.311 ----- -0.182 0.319 -0.363 RESID 78 (V): 5.345 -0.218 ----- 1.769 -0.003 1.252 RESID 79 (A): 2.122 0.006 ----- 1.849 -0.472 1.874 RESID 80 (A): 0.663 0.110 ----- 0.461 -0.578 -0.158 RESID 81 (L): 1.335 0.297 ----- 0.474 0.273 0.679 RESID 82 (T): 1.919 1.120 ----- 2.363 -0.828 1.401 RESID 83 (V): 3.413 -0.451 ----- -0.897 0.181 0.044 RESID 84 (A): -5.308 0.594 ----- -1.250 3.017 -0.403 RESID 85 (C): -2.497 0.113 ----- 0.709 3.955 -0.143 RESID 86 (N): -1.483 -0.326 ----- -0.873 3.331 -0.118 RESID 87 (N): 5.037 0.188 ----- 1.003 0.537 0.971 RESID 88 (F): -0.263 0.966 ----- 0.542 0.676 1.015 RESID 89 (F): -5.261 -0.557 ----- 0.178 0.883 -0.923 RESID 90 (W): 0.163 0.020 ----- 1.303 4.800 0.072 RESID 91 (E): 1.078 0.194 ----- -0.098 0.393 -0.067 RESID 92 (N): -0.179 0.145 ----- -1.753 0.128 -0.016 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 90 Average Difference: -0.358 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 96 Average Difference: -0.021 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 91 Average Difference: -0.227 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 86 Average Difference: -0.074 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 90 Average Difference: -0.229 +/- 0.612 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.340 2.360 RESID 2 (S): HA 4.680 4.680 4.620 0.060 RESID 2 (S): CA 57.280 57.280 57.571 -0.291 RESID 2 (S): CB 65.190 65.190 64.757 0.433 RESID 2 (S): H 9.250 9.250 8.247 1.003 RESID 3 (E): N 122.910 122.910 121.829 1.081 RESID 3 (E): HA 4.110 4.110 4.112 -0.002 RESID 3 (E): CA 60.480 60.480 58.980 1.500 RESID 3 (E): CB 29.010 29.010 29.834 -0.824 RESID 3 (E): H 9.250 9.250 8.701 0.549 RESID 4 (L): N 121.150 121.150 117.381 3.769 RESID 4 (L): HA 4.050 4.050 4.147 -0.097 RESID 4 (L): CA 57.690 57.690 57.539 0.151 RESID 4 (L): CB 42.150 42.150 41.064 1.086 RESID 4 (L): H 8.940 8.940 7.901 1.039 RESID 5 (E): N 118.630 118.630 119.389 -0.759 RESID 5 (E): HA 3.240 3.240 4.028 -0.788 RESID 5 (E): CA 59.710 59.710 59.414 0.295 RESID 5 (E): CB 28.970 28.970 28.900 0.070 RESID 5 (E): H 7.840 7.840 8.726 -0.886 RESID 6 (T): N 116.040 116.040 115.377 0.663 RESID 6 (T): HA 4.000 4.000 4.035 -0.035 RESID 6 (T): CA 66.620 66.620 64.954 1.666 RESID 6 (T): CB 68.650 68.650 68.592 0.058 RESID 6 (T): H 8.430 8.430 7.775 0.655 RESID 7 (A): N 125.730 125.730 125.167 0.563 RESID 7 (A): HA 4.270 4.270 4.071 0.199 RESID 7 (A): CA 55.590 55.590 54.984 0.606 RESID 7 (A): CB 18.150 18.150 18.486 -0.336 RESID 7 (A): H 8.290 8.290 7.682 0.608 RESID 8 (M): N 115.120 115.120 116.284 -1.164 RESID 8 (M): HA 4.870 4.870 4.135 0.735 RESID 8 (M): CA 56.540 56.540 58.925 -2.385 RESID 8 (M): CB 28.950 28.950 31.879 -2.929 RESID 8 (M): H 8.100 8.100 7.572 0.528 RESID 9 (E): N 120.560 120.560 118.175 2.385 RESID 9 (E): HA 4.110 4.110 3.954 0.156 RESID 9 (E): CA 60.480 60.480 59.385 1.095 RESID 9 (E): CB 28.840 28.840 28.830 0.010 RESID 9 (E): H 8.710 8.710 7.842 0.868 RESID 10 (T): N 118.800 118.800 113.488 5.312 RESID 10 (T): HA 4.120 4.120 4.145 -0.025 RESID 10 (T): CA 67.230 67.230 65.306 1.924 RESID 10 (T): CB 67.570 67.570 68.556 -0.986 RESID 10 (T): H 8.470 8.470 7.879 0.591 RESID 11 (L): N 121.860 121.860 121.486 0.374 RESID 11 (L): HA 4.110 4.110 4.316 -0.206 RESID 11 (L): CA 60.480 60.480 58.098 2.382 RESID 11 (L): CB 41.940 41.940 40.776 1.164 RESID 11 (L): H 8.340 8.340 7.771 0.569 RESID 12 (I): N 121.270 121.270 117.234 4.036 RESID 12 (I): HA 3.550 3.550 4.165 -0.615 RESID 12 (I): CA 66.160 66.160 64.522 1.638 RESID 12 (I): CB 38.400 38.400 37.989 0.411 RESID 12 (I): H 8.480 8.480 7.841 0.639 RESID 13 (N): N 120.510 120.510 120.454 0.056 RESID 13 (N): HA 4.350 4.350 4.464 -0.114 RESID 13 (N): CA 56.490 56.490 56.341 0.149 RESID 13 (N): CB 37.940 37.940 37.718 0.222 RESID 13 (N): H 8.690 8.690 8.568 0.122 RESID 14 (V): N 121.990 121.990 118.419 3.571 RESID 14 (V): HA 3.870 3.870 3.996 -0.126 RESID 14 (V): CA 66.550 66.550 64.573 1.977 RESID 14 (V): CB 31.710 31.710 32.533 -0.823 RESID 14 (V): H 8.880 8.880 7.470 1.410 RESID 15 (F): N 120.470 120.470 120.390 0.080 RESID 15 (F): HA 3.570 3.570 3.751 -0.181 RESID 15 (F): CA 62.480 62.480 60.619 1.861 RESID 15 (F): CB 39.500 39.500 39.228 0.272 RESID 15 (F): H 7.480 7.480 7.742 -0.262 RESID 16 (H): N 118.280 118.280 116.984 1.296 RESID 16 (H): HA 5.250 5.250 4.277 0.973 RESID 16 (H): CA 54.970 54.970 57.601 -2.631 RESID 16 (H): CB 30.130 30.130 30.392 -0.262 RESID 16 (H): H 9.270 9.270 8.318 0.952 RESID 17 (A): N 121.080 121.080 120.096 0.984 RESID 17 (A): HA 3.840 3.840 4.156 -0.316 RESID 17 (A): CA 54.440 54.440 53.503 0.937 RESID 17 (A): CB 17.600 17.600 19.716 -2.116 RESID 17 (A): H 8.160 8.160 7.385 0.775 RESID 18 (H): N 112.570 112.570 114.204 -1.634 RESID 18 (H): HA 4.350 4.350 4.536 -0.186 RESID 18 (H): CA 56.490 56.490 55.310 1.180 RESID 18 (H): CB 30.990 30.990 30.850 0.140 RESID 18 (H): H 7.410 7.410 7.552 -0.142 RESID 19 (S): HA 4.110 4.110 4.214 -0.104 RESID 19 (S): CA 60.480 60.480 58.462 2.018 RESID 19 (S): CB 61.800 61.800 63.330 -1.530 RESID 20 (G): N 106.720 106.720 112.691 -5.971 RESID 20 (G): CA 45.240 45.240 45.248 -0.008 RESID 20 (G): H 8.260 8.260 8.411 -0.151 RESID 21 (K): N 120.240 120.240 121.072 -0.832 RESID 21 (K): HA 3.990 3.990 4.105 -0.115 RESID 21 (K): CA 58.460 58.460 57.890 0.570 RESID 21 (K): CB 32.500 32.500 32.019 0.481 RESID 21 (K): H 7.640 7.640 8.097 -0.457 RESID 22 (E): N 117.060 117.060 119.007 -1.947 RESID 22 (E): HA 4.430 4.430 4.122 0.308 RESID 22 (E): CA 55.380 55.380 57.672 -2.292 RESID 22 (E): CB 31.040 31.040 29.845 1.195 RESID 22 (E): H 7.840 7.840 8.411 -0.571 RESID 23 (G): N 107.770 107.770 105.587 2.183 RESID 23 (G): CA 45.830 45.830 44.765 1.065 RESID 23 (G): H 8.100 8.100 8.280 -0.180 RESID 24 (D): N 122.990 122.990 120.845 2.145 RESID 24 (D): HA 4.580 4.580 4.849 -0.269 RESID 24 (D): CA 53.610 53.610 52.218 1.392 RESID 24 (D): CB 42.360 42.360 42.586 -0.225 RESID 24 (D): H 8.190 8.190 7.999 0.191 RESID 25 (K): N 124.920 124.920 122.080 2.840 RESID 25 (K): HA 4.090 4.090 4.125 -0.035 RESID 25 (K): CA 57.370 57.370 57.457 -0.087 RESID 25 (K): CB 32.010 32.010 32.631 -0.621 RESID 25 (K): H 8.440 8.440 8.554 -0.114 RESID 26 (Y): N 117.220 117.220 115.582 1.638 RESID 26 (Y): HA 5.120 5.120 4.742 0.378 RESID 26 (Y): CA 57.380 57.380 58.163 -0.783 RESID 26 (Y): CB 37.700 37.700 38.159 -0.459 RESID 26 (Y): H 8.490 8.490 7.669 0.821 RESID 27 (K): N 118.300 118.300 118.375 -0.075 RESID 27 (K): HA 5.490 5.490 5.502 -0.012 RESID 27 (K): CA 53.820 53.820 54.389 -0.569 RESID 27 (K): CB 37.460 37.460 36.880 0.580 RESID 27 (K): H 7.870 7.870 7.453 0.417 RESID 28 (L): N 121.380 121.380 121.419 -0.039 RESID 28 (L): HA 4.730 4.730 4.663 0.067 RESID 28 (L): CA 52.820 52.820 54.123 -1.303 RESID 28 (L): CB 46.370 46.370 45.849 0.521 RESID 28 (L): H 8.830 8.830 8.997 -0.167 RESID 29 (S): N 120.620 120.620 116.132 4.488 RESID 29 (S): HA 5.030 5.030 4.913 0.117 RESID 29 (S): CA 57.890 57.890 57.996 -0.106 RESID 29 (S): CB 64.270 64.270 64.537 -0.267 RESID 29 (S): H 8.940 8.940 8.571 0.369 RESID 30 (K): N 124.430 124.430 123.095 1.335 RESID 30 (K): HA 3.870 3.870 4.120 -0.250 RESID 30 (K): CA 61.630 61.630 60.182 1.448 RESID 30 (K): CB 31.710 31.710 32.753 -1.043 RESID 30 (K): H 8.820 8.820 8.734 0.086 RESID 31 (K): N 120.230 120.230 118.916 1.314 RESID 31 (K): HA 4.170 4.170 3.928 0.242 RESID 31 (K): CA 59.340 59.340 59.252 0.089 RESID 31 (K): CB 32.500 32.500 31.806 0.694 RESID 31 (K): H 8.730 8.730 7.682 1.048 RESID 32 (E): N 121.570 121.570 119.871 1.699 RESID 32 (E): HA 4.100 4.100 4.044 0.056 RESID 32 (E): CA 58.040 58.040 59.243 -1.203 RESID 32 (E): CB 28.670 28.670 29.058 -0.389 RESID 32 (E): H 7.780 7.780 7.848 -0.068 RESID 33 (L): N 121.620 121.620 119.085 2.535 RESID 33 (L): HA 4.000 4.000 3.897 0.103 RESID 33 (L): CA 57.290 57.290 57.725 -0.435 RESID 33 (L): CB 40.500 40.500 41.685 -1.185 RESID 33 (L): H 8.910 8.910 7.597 1.313 RESID 34 (K): N 120.460 120.460 119.352 1.108 RESID 34 (K): HA 3.620 3.620 4.002 -0.382 RESID 34 (K): CA 60.940 60.940 59.571 1.369 RESID 34 (K): CB 31.410 31.410 32.224 -0.814 RESID 34 (K): H 8.440 8.440 8.033 0.407 RESID 35 (E): N 117.190 117.190 118.552 -1.362 RESID 35 (E): HA 4.070 4.070 4.495 -0.425 RESID 35 (E): CA 59.270 59.270 58.574 0.696 RESID 35 (E): CB 29.030 29.030 29.836 -0.806 RESID 35 (E): H 7.200 7.200 7.974 -0.774 RESID 36 (L): N 122.760 122.760 118.886 3.874 RESID 36 (L): HA 3.760 3.760 4.296 -0.536 RESID 36 (L): CA 59.000 59.000 57.746 1.254 RESID 36 (L): CB 42.280 42.280 41.209 1.071 RESID 36 (L): H 8.310 8.310 7.762 0.548 RESID 37 (L): N 120.220 120.220 118.856 1.364 RESID 37 (L): HA 3.680 3.680 4.265 -0.585 RESID 37 (L): CA 58.320 58.320 57.491 0.829 RESID 37 (L): CB 41.520 41.520 42.525 -1.005 RESID 37 (L): H 8.820 8.820 8.413 0.407 RESID 38 (Q): N 113.470 113.470 117.030 -3.560 RESID 38 (Q): HA 3.760 3.760 4.174 -0.414 RESID 38 (Q): CA 59.000 59.000 58.071 0.929 RESID 38 (Q): CB 28.860 28.860 28.397 0.463 RESID 38 (Q): H 8.110 8.110 7.958 0.152 RESID 39 (T): N 109.960 109.960 112.663 -2.703 RESID 39 (T): HA 4.290 4.290 4.340 -0.050 RESID 39 (T): CA 64.560 64.560 63.706 0.854 RESID 39 (T): CB 69.750 69.750 69.225 0.524 RESID 39 (T): H 7.720 7.720 7.634 0.086 RESID 40 (E): N 118.420 118.420 119.414 -0.994 RESID 40 (E): HA 4.720 4.720 4.393 0.327 RESID 40 (E): CA 56.790 56.790 56.796 -0.006 RESID 40 (E): CB 30.200 30.200 32.081 -1.881 RESID 40 (E): H 9.020 9.020 7.932 1.088 RESID 41 (L): N 119.120 119.120 120.789 -1.669 RESID 41 (L): HA 5.130 5.130 4.634 0.496 RESID 41 (L): CA 53.160 53.160 53.387 -0.227 RESID 41 (L): CB 42.040 42.040 42.653 -0.613 RESID 41 (L): H 7.760 7.760 7.672 0.088 RESID 42 (S): N 112.960 112.960 116.160 -3.200 RESID 42 (S): HA 3.870 3.870 4.419 -0.549 RESID 42 (S): CA 61.630 61.630 57.305 4.325 RESID 42 (S): CB 62.790 62.790 61.827 0.964 RESID 42 (S): H 6.940 6.940 8.079 -1.139 RESID 43 (G): N 114.580 114.580 113.400 1.180 RESID 43 (G): CA 46.780 46.780 45.653 1.127 RESID 43 (G): H 9.250 9.250 8.697 0.553 RESID 44 (F): N 124.560 124.560 118.654 5.906 RESID 44 (F): HA 4.590 4.590 4.297 0.293 RESID 44 (F): CA 57.480 57.480 59.653 -2.173 RESID 44 (F): CB 35.950 35.950 38.777 -2.827 RESID 44 (F): H 8.320 8.320 7.645 0.675 RESID 45 (L): N 116.140 116.140 119.227 -3.087 RESID 45 (L): HA 4.170 4.170 4.042 0.128 RESID 45 (L): CA 57.370 57.370 57.932 -0.562 RESID 45 (L): CB 41.250 41.250 40.721 0.529 RESID 45 (L): H 8.650 8.650 7.893 0.757 RESID 46 (D): N 119.960 119.960 117.759 2.201 RESID 46 (D): HA 4.710 4.710 4.569 0.141 RESID 46 (D): CA 55.640 55.640 55.352 0.288 RESID 46 (D): CB 41.520 41.520 40.891 0.629 RESID 46 (D): H 7.730 7.730 8.018 -0.287 RESID 47 (A): N 124.260 124.260 120.382 3.878 RESID 47 (A): HA 4.620 4.620 4.462 0.158 RESID 47 (A): CA 50.510 50.510 52.471 -1.962 RESID 47 (A): CB 18.850 18.850 20.544 -1.694 RESID 47 (A): H 7.740 7.740 7.451 0.289 RESID 48 (Q): N 117.380 117.380 118.181 -0.801 RESID 48 (Q): HA 4.090 4.090 3.988 0.102 RESID 48 (Q): CA 57.370 57.370 56.496 0.874 RESID 48 (Q): CB 30.470 30.470 27.787 2.683 RESID 48 (Q): H 7.650 7.650 8.623 -0.973 RESID 49 (K): N 121.400 121.400 120.377 1.023 RESID 49 (K): HA 4.130 4.130 4.305 -0.175 RESID 49 (K): CA 56.240 56.240 56.311 -0.071 RESID 49 (K): CB 30.920 30.920 32.979 -2.059 RESID 49 (K): H 8.000 8.000 8.200 -0.200 RESID 50 (D): N 119.180 119.180 122.391 -3.211 RESID 50 (D): HA 4.660 4.660 4.857 -0.197 RESID 50 (D): CA 51.600 51.600 53.986 -2.386 RESID 50 (D): CB 39.860 39.860 39.984 -0.124 RESID 50 (D): H 7.500 7.500 7.859 -0.359 RESID 51 (V): N 122.100 122.100 126.045 -3.945 RESID 51 (V): HA 3.860 3.860 3.683 0.177 RESID 51 (V): CA 64.750 64.750 65.967 -1.217 RESID 51 (V): CB 31.970 31.970 31.919 0.050 RESID 51 (V): H 7.670 7.670 8.194 -0.524 RESID 52 (D): N 119.490 119.490 119.981 -0.491 RESID 52 (D): HA 4.350 4.350 4.365 -0.015 RESID 52 (D): CA 57.160 57.160 57.453 -0.293 RESID 52 (D): CB 40.600 40.600 40.121 0.479 RESID 52 (D): H 8.130 8.130 8.389 -0.259 RESID 53 (A): N 122.220 122.220 121.309 0.911 RESID 53 (A): HA 4.020 4.020 4.230 -0.210 RESID 53 (A): CA 54.560 54.560 54.680 -0.120 RESID 53 (A): CB 18.740 18.740 18.762 -0.022 RESID 53 (A): H 7.540 7.540 7.598 -0.058 RESID 54 (V): N 118.080 118.080 118.959 -0.879 RESID 54 (V): HA 3.350 3.350 3.593 -0.243 RESID 54 (V): CA 66.580 66.580 66.890 -0.310 RESID 54 (V): CB 31.720 31.720 31.089 0.631 RESID 54 (V): H 7.310 7.310 8.126 -0.816 RESID 55 (D): N 119.630 119.630 119.318 0.312 RESID 55 (D): HA 4.280 4.280 4.446 -0.166 RESID 55 (D): CA 57.380 57.380 57.649 -0.269 RESID 55 (D): CB 40.910 40.910 40.973 -0.063 RESID 55 (D): H 8.530 8.530 8.804 -0.274 RESID 56 (K): N 118.060 118.060 119.405 -1.345 RESID 56 (K): HA 3.930 3.930 4.112 -0.182 RESID 56 (K): CA 59.820 59.820 59.284 0.536 RESID 56 (K): CB 32.500 32.500 32.574 -0.074 RESID 56 (K): H 7.950 7.950 7.270 0.680 RESID 57 (V): N 119.310 119.310 121.057 -1.747 RESID 57 (V): HA 3.720 3.720 3.935 -0.215 RESID 57 (V): CA 66.060 66.060 64.436 1.624 RESID 57 (V): CB 32.090 32.090 32.328 -0.238 RESID 57 (V): H 7.280 7.280 7.887 -0.607 RESID 58 (M): N 115.980 115.980 119.253 -3.273 RESID 58 (M): HA 4.090 4.090 4.065 0.025 RESID 58 (M): CA 57.370 57.370 58.890 -1.520 RESID 58 (M): CB 31.310 31.310 31.773 -0.463 RESID 58 (M): H 8.360 8.360 8.313 0.047 RESID 59 (K): N 118.900 118.900 116.958 1.942 RESID 59 (K): HA 4.070 4.070 4.013 0.057 RESID 59 (K): CA 59.270 59.270 59.513 -0.243 RESID 59 (K): CB 32.510 32.510 31.584 0.926 RESID 59 (K): H 8.620 8.620 7.628 0.992 RESID 60 (E): N 119.830 119.830 121.333 -1.503 RESID 60 (E): HA 4.070 4.070 4.269 -0.199 RESID 60 (E): CA 59.270 59.270 58.785 0.485 RESID 60 (E): CB 28.660 28.660 30.099 -1.439 RESID 60 (E): H 7.430 7.430 7.464 -0.034 RESID 61 (L): N 116.920 116.920 121.275 -4.355 RESID 61 (L): HA 3.950 3.950 4.050 -0.100 RESID 61 (L): CA 57.270 57.270 57.746 -0.476 RESID 61 (L): CB 40.550 40.550 41.204 -0.654 RESID 61 (L): H 7.580 7.580 8.653 -1.073 RESID 62 (D): N 116.060 116.060 118.648 -2.588 RESID 62 (D): HA 4.460 4.460 4.403 0.057 RESID 62 (D): CA 56.160 56.160 56.926 -0.766 RESID 62 (D): CB 41.640 41.640 41.040 0.600 RESID 62 (D): H 7.610 7.610 8.194 -0.584 RESID 63 (E): N 118.870 118.870 116.060 2.810 RESID 63 (E): HA 4.100 4.100 4.342 -0.242 RESID 63 (E): CA 58.040 58.040 57.592 0.448 RESID 63 (E): CB 30.050 30.050 30.258 -0.208 RESID 63 (E): H 8.120 8.120 7.683 0.437 RESID 64 (N): N 117.720 117.720 118.594 -0.874 RESID 64 (N): HA 5.160 5.160 4.837 0.323 RESID 64 (N): CA 51.930 51.930 54.700 -2.769 RESID 64 (N): CB 38.650 38.650 39.075 -0.425 RESID 64 (N): H 7.720 7.720 8.683 -0.963 RESID 65 (G): N 107.110 107.110 109.828 -2.718 RESID 65 (G): CA 47.910 47.910 47.374 0.536 RESID 65 (G): H 7.750 7.750 8.632 -0.882 RESID 66 (D): N 115.600 115.600 121.276 -5.676 RESID 66 (D): HA 4.840 4.840 4.709 0.131 RESID 66 (D): CA 54.050 54.050 53.829 0.221 RESID 66 (D): CB 40.600 40.600 40.882 -0.282 RESID 66 (D): H 8.320 8.320 7.678 0.642 RESID 67 (G): N 109.220 109.220 108.201 1.019 RESID 67 (G): CA 44.810 44.810 44.677 0.133 RESID 67 (G): H 8.260 8.260 8.063 0.197 RESID 68 (E): N 117.450 117.450 118.826 -1.376 RESID 68 (E): HA 5.250 5.250 5.050 0.200 RESID 68 (E): CA 54.970 54.970 55.253 -0.283 RESID 68 (E): CB 33.920 33.920 33.113 0.807 RESID 68 (E): H 8.500 8.500 8.372 0.128 RESID 69 (V): N 115.390 115.390 114.680 0.710 RESID 69 (V): HA 4.970 4.970 4.629 0.341 RESID 69 (V): CA 59.130 59.130 59.469 -0.339 RESID 69 (V): CB 35.090 35.090 35.043 0.047 RESID 69 (V): H 9.190 9.190 9.135 0.055 RESID 70 (D): N 120.970 120.970 117.294 3.676 RESID 70 (D): HA 5.570 5.570 5.208 0.362 RESID 70 (D): CA 51.040 51.040 52.591 -1.551 RESID 70 (D): CB 42.740 42.740 43.979 -1.239 RESID 70 (D): H 8.300 8.300 8.023 0.277 RESID 71 (F): N 119.360 119.360 119.981 -0.621 RESID 71 (F): HA 3.480 3.480 3.305 0.175 RESID 71 (F): CA 61.500 61.500 61.103 0.397 RESID 71 (F): CB 40.600 40.600 39.636 0.964 RESID 71 (F): H 9.520 9.520 8.841 0.679 RESID 72 (Q): N 116.880 116.880 119.274 -2.394 RESID 72 (Q): HA 3.420 3.420 3.820 -0.400 RESID 72 (Q): CA 60.780 60.780 59.107 1.673 RESID 72 (Q): CB 28.980 28.980 28.442 0.538 RESID 72 (Q): H 8.180 8.180 8.463 -0.283 RESID 73 (E): N 119.720 119.720 120.051 -0.331 RESID 73 (E): HA 3.990 3.990 4.024 -0.034 RESID 73 (E): CA 59.190 59.190 58.748 0.442 RESID 73 (E): CB 30.470 30.470 29.457 1.013 RESID 73 (E): H 8.250 8.250 8.029 0.221 RESID 74 (Y): N 122.440 122.440 120.090 2.350 RESID 74 (Y): HA 4.340 4.340 4.154 0.186 RESID 74 (Y): CA 60.270 60.270 61.180 -0.910 RESID 74 (Y): CB 36.820 36.820 38.148 -1.328 RESID 74 (Y): H 8.250 8.250 7.983 0.267 RESID 75 (V): N 120.220 120.220 117.812 2.408 RESID 75 (V): HA 2.660 2.660 3.320 -0.660 RESID 75 (V): CA 66.980 66.980 65.834 1.146 RESID 75 (V): CB 30.480 30.480 31.458 -0.978 RESID 75 (V): H 8.010 8.010 7.146 0.864 RESID 76 (V): N 119.350 119.350 120.294 -0.944 RESID 76 (V): HA 3.350 3.350 3.693 -0.343 RESID 76 (V): CA 66.610 66.610 65.329 1.280 RESID 76 (V): CB 31.710 31.710 31.919 -0.209 RESID 76 (V): H 7.540 7.540 7.833 -0.293 RESID 77 (L): N 121.420 121.420 120.864 0.556 RESID 77 (L): HA 4.180 4.180 3.890 0.290 RESID 77 (L): CA 58.260 58.260 58.538 -0.278 RESID 77 (L): CB 41.950 41.950 41.696 0.254 RESID 77 (L): H 7.760 7.760 8.007 -0.247 RESID 78 (V): N 119.530 119.530 114.817 4.713 RESID 78 (V): HA 3.440 3.440 3.691 -0.251 RESID 78 (V): CA 67.230 67.230 65.554 1.676 RESID 78 (V): CB 31.410 31.410 31.268 0.142 RESID 78 (V): H 8.370 8.370 7.123 1.247 RESID 79 (A): N 125.030 125.030 122.528 2.502 RESID 79 (A): HA 4.030 4.030 4.065 -0.035 RESID 79 (A): CA 56.070 56.070 54.136 1.934 RESID 79 (A): CB 18.020 18.020 18.412 -0.392 RESID 79 (A): H 9.070 9.070 7.142 1.928 RESID 80 (A): N 122.060 122.060 121.478 0.582 RESID 80 (A): HA 3.990 3.990 3.880 0.110 RESID 80 (A): CA 55.380 55.380 54.945 0.435 RESID 80 (A): CB 17.560 17.560 18.168 -0.608 RESID 80 (A): H 8.350 8.350 8.501 -0.151 RESID 81 (L): N 117.650 117.650 115.972 1.678 RESID 81 (L): HA 4.050 4.050 3.796 0.254 RESID 81 (L): CA 57.690 57.690 57.416 0.274 RESID 81 (L): CB 41.830 41.830 41.329 0.501 RESID 81 (L): H 8.060 8.060 7.360 0.700 RESID 82 (T): N 117.560 117.560 115.446 2.114 RESID 82 (T): HA 3.680 3.680 2.516 1.164 RESID 82 (T): CA 68.820 68.820 66.147 2.673 RESID 82 (T): CB 67.570 67.570 68.435 -0.865 RESID 82 (T): H 8.320 8.320 6.836 1.484 RESID 83 (V): N 121.390 121.390 118.285 3.105 RESID 83 (V): HA 3.090 3.090 3.572 -0.482 RESID 83 (V): CA 65.120 65.120 66.161 -1.041 RESID 83 (V): CB 30.880 30.880 30.453 0.427 RESID 83 (V): H 8.000 8.000 7.845 0.155 RESID 84 (A): N 116.970 116.970 122.190 -5.220 RESID 84 (A): HA 4.580 4.580 4.067 0.513 RESID 84 (A): CA 53.640 53.640 54.963 -1.323 RESID 84 (A): CB 20.820 20.820 18.128 2.692 RESID 84 (A): H 7.100 7.100 7.473 -0.373 RESID 85 (C): N 112.170 112.170 114.912 -2.742 RESID 85 (C): HA 4.540 4.540 4.613 -0.073 RESID 85 (C): CA 60.330 60.330 59.254 1.076 RESID 85 (C): CB 32.390 32.390 28.200 4.190 RESID 85 (C): H 7.360 7.360 7.507 -0.147 RESID 86 (N): N 118.980 118.980 121.018 -2.038 RESID 86 (N): HA 4.480 4.480 4.581 -0.101 RESID 86 (N): CA 54.750 54.750 55.486 -0.736 RESID 86 (N): CB 42.110 42.110 38.695 3.415 RESID 86 (N): H 8.440 8.440 8.358 0.082 RESID 87 (N): N 124.820 124.820 119.394 5.426 RESID 87 (N): HA 4.350 4.350 4.072 0.278 RESID 87 (N): CA 56.490 56.490 55.344 1.146 RESID 87 (N): CB 38.330 38.330 37.586 0.744 RESID 87 (N): H 9.210 9.210 7.733 1.477 RESID 88 (F): N 120.560 120.560 120.363 0.197 RESID 88 (F): HA 4.110 4.110 3.647 0.463 RESID 88 (F): CA 60.480 60.480 59.729 0.751 RESID 88 (F): CB 39.460 39.460 38.882 0.578 RESID 88 (F): H 8.690 8.690 7.648 1.042 RESID 89 (F): N 112.650 112.650 119.364 -6.714 RESID 89 (F): HA 3.760 3.760 4.293 -0.533 RESID 89 (F): CA 59.000 59.000 57.738 1.262 RESID 89 (F): CB 39.020 39.020 39.443 -0.423 RESID 89 (F): H 7.440 7.440 8.151 -0.711 RESID 90 (W): N 118.650 118.650 118.328 0.322 RESID 90 (W): HA 4.590 4.590 4.523 0.067 RESID 90 (W): CA 56.300 56.300 55.237 1.063 RESID 90 (W): CB 31.450 31.450 27.622 3.829 RESID 90 (W): H 7.360 7.360 7.302 0.058 RESID 91 (E): N 121.410 121.410 119.344 2.066 RESID 91 (E): HA 4.350 4.350 4.332 0.018 RESID 91 (E): CA 56.490 56.490 55.554 0.936 RESID 91 (E): CB 30.470 30.470 30.661 -0.191 RESID 91 (E): H 7.820 7.820 7.626 0.194 RESID 92 (N): N 120.680 120.680 120.031 0.649 RESID 92 (N): HA 4.730 4.730 4.596 0.134 RESID 92 (N): CA 52.820 52.820 53.106 -0.286 RESID 92 (N): CB 39.010 39.010 39.158 -0.148 RESID 92 (N): H 8.590 8.590 8.402 0.188 N HA C CA CB H RESID 3 (E): 1.081 -0.002 ----- 1.500 -0.824 0.549 RESID 4 (L): 3.769 -0.097 ----- 0.151 1.086 1.039 RESID 5 (E): -0.759 -0.788 ----- 0.295 0.070 -0.886 RESID 6 (T): 0.663 -0.035 ----- 1.666 0.058 0.655 RESID 7 (A): 0.563 0.199 ----- 0.606 -0.336 0.608 RESID 8 (M): -1.164 0.735 ----- -2.385 -2.929 0.528 RESID 9 (E): 2.385 0.156 ----- 1.095 0.010 0.868 RESID 10 (T): 5.312 -0.025 ----- 1.924 -0.986 0.591 RESID 11 (L): 0.374 -0.206 ----- 2.382 1.164 0.569 RESID 12 (I): 4.036 -0.615 ----- 1.638 0.411 0.639 RESID 13 (N): 0.056 -0.114 ----- 0.149 0.222 0.122 RESID 14 (V): 3.571 -0.126 ----- 1.977 -0.823 1.410 RESID 15 (F): 0.080 -0.181 ----- 1.861 0.272 -0.262 RESID 16 (H): 1.296 0.973 ----- -2.631 -0.262 0.952 RESID 17 (A): 0.984 -0.316 ----- 0.937 -2.116 0.775 RESID 18 (H): -1.634 -0.186 ----- 1.180 0.140 -0.142 RESID 19 (S): ----- -0.104 ----- 2.018 -1.530 ----- RESID 20 (G): -5.971 ----- ----- -0.008 ----- -0.151 RESID 21 (K): -0.832 -0.115 ----- 0.570 0.481 -0.457 RESID 22 (E): -1.947 0.308 ----- -2.292 1.195 -0.571 RESID 23 (G): 2.183 ----- ----- 1.065 ----- -0.180 RESID 24 (D): 2.145 -0.269 ----- 1.392 -0.225 0.191 RESID 25 (K): 2.840 -0.035 ----- -0.087 -0.621 -0.114 RESID 26 (Y): 1.638 0.378 ----- -0.783 -0.459 0.821 RESID 27 (K): -0.075 -0.012 ----- -0.569 0.580 0.417 RESID 28 (L): -0.039 0.067 ----- -1.303 0.521 -0.167 RESID 29 (S): 4.488 0.117 ----- -0.106 -0.267 0.369 RESID 30 (K): 1.335 -0.250 ----- 1.448 -1.043 0.086 RESID 31 (K): 1.314 0.242 ----- 0.089 0.694 1.048 RESID 32 (E): 1.699 0.056 ----- -1.203 -0.389 -0.068 RESID 33 (L): 2.535 0.103 ----- -0.435 -1.185 1.313 RESID 34 (K): 1.108 -0.382 ----- 1.369 -0.814 0.407 RESID 35 (E): -1.362 -0.425 ----- 0.696 -0.806 -0.774 RESID 36 (L): 3.874 -0.536 ----- 1.254 1.071 0.548 RESID 37 (L): 1.364 -0.585 ----- 0.829 -1.005 0.407 RESID 38 (Q): -3.560 -0.414 ----- 0.929 0.463 0.152 RESID 39 (T): -2.703 -0.050 ----- 0.854 0.524 0.086 RESID 40 (E): -0.994 0.327 ----- -0.006 -1.881 1.088 RESID 41 (L): -1.669 0.496 ----- -0.227 -0.613 0.088 RESID 42 (S): -3.200 -0.549 ----- 4.325 0.964 -1.139 RESID 43 (G): 1.180 ----- ----- 1.127 ----- 0.553 RESID 44 (F): 5.906 0.293 ----- -2.173 -2.827 0.675 RESID 45 (L): -3.087 0.128 ----- -0.562 0.529 0.757 RESID 46 (D): 2.201 0.141 ----- 0.288 0.629 -0.287 RESID 47 (A): 3.878 0.158 ----- -1.962 -1.694 0.289 RESID 48 (Q): -0.801 0.102 ----- 0.874 2.683 -0.973 RESID 49 (K): 1.023 -0.175 ----- -0.071 -2.059 -0.200 RESID 50 (D): -3.211 -0.197 ----- -2.386 -0.124 -0.359 RESID 51 (V): -3.945 0.177 ----- -1.217 0.050 -0.524 RESID 52 (D): -0.491 -0.015 ----- -0.293 0.479 -0.259 RESID 53 (A): 0.911 -0.210 ----- -0.120 -0.022 -0.058 RESID 54 (V): -0.879 -0.243 ----- -0.310 0.631 -0.816 RESID 55 (D): 0.312 -0.166 ----- -0.269 -0.063 -0.274 RESID 56 (K): -1.345 -0.182 ----- 0.536 -0.074 0.680 RESID 57 (V): -1.747 -0.215 ----- 1.624 -0.238 -0.607 RESID 58 (M): -3.273 0.025 ----- -1.520 -0.463 0.047 RESID 59 (K): 1.942 0.057 ----- -0.243 0.926 0.992 RESID 60 (E): -1.503 -0.199 ----- 0.485 -1.439 -0.034 RESID 61 (L): -4.355 -0.100 ----- -0.476 -0.654 -1.073 RESID 62 (D): -2.588 0.057 ----- -0.766 0.600 -0.584 RESID 63 (E): 2.810 -0.242 ----- 0.448 -0.208 0.437 RESID 64 (N): -0.874 0.323 ----- -2.769 -0.425 -0.963 RESID 65 (G): -2.718 ----- ----- 0.536 ----- -0.882 RESID 66 (D): -5.676 0.131 ----- 0.221 -0.282 0.642 RESID 67 (G): 1.019 ----- ----- 0.133 ----- 0.197 RESID 68 (E): -1.376 0.200 ----- -0.283 0.807 0.128 RESID 69 (V): 0.710 0.341 ----- -0.339 0.047 0.055 RESID 70 (D): 3.676 0.362 ----- -1.551 -1.239 0.277 RESID 71 (F): -0.621 0.175 ----- 0.397 0.964 0.679 RESID 72 (Q): -2.394 -0.400 ----- 1.673 0.538 -0.283 RESID 73 (E): -0.331 -0.034 ----- 0.442 1.013 0.221 RESID 74 (Y): 2.350 0.186 ----- -0.910 -1.328 0.267 RESID 75 (V): 2.408 -0.660 ----- 1.146 -0.978 0.864 RESID 76 (V): -0.944 -0.343 ----- 1.280 -0.209 -0.293 RESID 77 (L): 0.556 0.290 ----- -0.278 0.254 -0.247 RESID 78 (V): 4.713 -0.251 ----- 1.676 0.142 1.247 RESID 79 (A): 2.502 -0.035 ----- 1.934 -0.392 1.928 RESID 80 (A): 0.582 0.110 ----- 0.435 -0.608 -0.151 RESID 81 (L): 1.678 0.254 ----- 0.274 0.501 0.700 RESID 82 (T): 2.114 1.164 ----- 2.673 -0.865 1.484 RESID 83 (V): 3.105 -0.482 ----- -1.041 0.427 0.155 RESID 84 (A): -5.220 0.513 ----- -1.323 2.692 -0.373 RESID 85 (C): -2.742 -0.073 ----- 1.076 4.190 -0.147 RESID 86 (N): -2.038 -0.101 ----- -0.736 3.415 0.082 RESID 87 (N): 5.426 0.278 ----- 1.146 0.744 1.477 RESID 88 (F): 0.197 0.463 ----- 0.751 0.578 1.042 RESID 89 (F): -6.714 -0.533 ----- 1.262 -0.423 -0.711 RESID 90 (W): 0.322 0.067 ----- 1.063 3.829 0.058 RESID 91 (E): 2.066 0.018 ----- 0.936 -0.191 0.194 RESID 92 (N): 0.649 0.134 ----- -0.286 -0.148 0.188 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 90 Average Difference: -0.250 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: -0.009 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 91 Average Difference: -0.268 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 86 Average Difference: -0.011 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 90 Average Difference: -0.207 +/- 0.646 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 115.498 3.202 RESID 2 (S): HA 4.680 4.680 4.502 0.178 RESID 2 (S): CA 57.280 57.280 57.758 -0.478 RESID 2 (S): CB 65.190 65.190 64.981 0.209 RESID 2 (S): H 9.250 9.250 8.107 1.143 RESID 3 (E): N 122.910 122.910 120.998 1.912 RESID 3 (E): HA 4.110 4.110 4.107 0.003 RESID 3 (E): CA 60.480 60.480 58.893 1.587 RESID 3 (E): CB 29.010 29.010 29.655 -0.645 RESID 3 (E): H 9.250 9.250 8.728 0.522 RESID 4 (L): N 121.150 121.150 115.971 5.179 RESID 4 (L): HA 4.050 4.050 4.119 -0.069 RESID 4 (L): CA 57.690 57.690 57.362 0.328 RESID 4 (L): CB 42.150 42.150 41.131 1.019 RESID 4 (L): H 8.940 8.940 7.857 1.083 RESID 5 (E): N 118.630 118.630 119.594 -0.964 RESID 5 (E): HA 3.240 3.240 4.073 -0.833 RESID 5 (E): CA 59.710 59.710 59.044 0.666 RESID 5 (E): CB 28.970 28.970 28.979 -0.009 RESID 5 (E): H 7.840 7.840 7.956 -0.116 RESID 6 (T): N 116.040 116.040 115.723 0.317 RESID 6 (T): HA 4.000 4.000 4.053 -0.053 RESID 6 (T): CA 66.620 66.620 65.775 0.845 RESID 6 (T): CB 68.650 68.650 68.294 0.356 RESID 6 (T): H 8.430 8.430 7.792 0.638 RESID 7 (A): N 125.730 125.730 125.288 0.442 RESID 7 (A): HA 4.270 4.270 4.103 0.167 RESID 7 (A): CA 55.590 55.590 54.916 0.674 RESID 7 (A): CB 18.150 18.150 18.445 -0.295 RESID 7 (A): H 8.290 8.290 7.611 0.679 RESID 8 (M): N 115.120 115.120 116.191 -1.071 RESID 8 (M): HA 4.870 4.870 4.099 0.771 RESID 8 (M): CA 56.540 56.540 58.914 -2.374 RESID 8 (M): CB 28.950 28.950 31.948 -2.998 RESID 8 (M): H 8.100 8.100 7.585 0.515 RESID 9 (E): N 120.560 120.560 118.062 2.498 RESID 9 (E): HA 4.110 4.110 3.951 0.159 RESID 9 (E): CA 60.480 60.480 59.402 1.078 RESID 9 (E): CB 28.840 28.840 28.862 -0.022 RESID 9 (E): H 8.710 8.710 7.845 0.865 RESID 10 (T): N 118.800 118.800 113.424 5.376 RESID 10 (T): HA 4.120 4.120 4.154 -0.034 RESID 10 (T): CA 67.230 67.230 65.309 1.921 RESID 10 (T): CB 67.570 67.570 68.595 -1.025 RESID 10 (T): H 8.470 8.470 7.895 0.575 RESID 11 (L): N 121.860 121.860 121.335 0.525 RESID 11 (L): HA 4.110 4.110 4.285 -0.175 RESID 11 (L): CA 60.480 60.480 57.803 2.677 RESID 11 (L): CB 41.940 41.940 40.585 1.355 RESID 11 (L): H 8.340 8.340 7.724 0.616 RESID 12 (I): N 121.270 121.270 117.824 3.446 RESID 12 (I): HA 3.550 3.550 4.157 -0.607 RESID 12 (I): CA 66.160 66.160 64.482 1.678 RESID 12 (I): CB 38.400 38.400 37.801 0.599 RESID 12 (I): H 8.480 8.480 7.808 0.672 RESID 13 (N): N 120.510 120.510 120.166 0.344 RESID 13 (N): HA 4.350 4.350 4.454 -0.104 RESID 13 (N): CA 56.490 56.490 56.333 0.157 RESID 13 (N): CB 37.940 37.940 37.675 0.265 RESID 13 (N): H 8.690 8.690 8.516 0.174 RESID 14 (V): N 121.990 121.990 118.371 3.619 RESID 14 (V): HA 3.870 3.870 3.955 -0.085 RESID 14 (V): CA 66.550 66.550 64.365 2.185 RESID 14 (V): CB 31.710 31.710 32.433 -0.723 RESID 14 (V): H 8.880 8.880 7.378 1.502 RESID 15 (F): N 120.470 120.470 119.926 0.544 RESID 15 (F): HA 3.570 3.570 3.684 -0.114 RESID 15 (F): CA 62.480 62.480 60.826 1.654 RESID 15 (F): CB 39.500 39.500 39.144 0.356 RESID 15 (F): H 7.480 7.480 7.697 -0.217 RESID 16 (H): N 118.280 118.280 116.473 1.807 RESID 16 (H): HA 5.250 5.250 4.400 0.850 RESID 16 (H): CA 54.970 54.970 58.272 -3.301 RESID 16 (H): CB 30.130 30.130 30.624 -0.494 RESID 16 (H): H 9.270 9.270 8.348 0.922 RESID 17 (A): N 121.080 121.080 122.739 -1.659 RESID 17 (A): HA 3.840 3.840 4.002 -0.162 RESID 17 (A): CA 54.440 54.440 54.332 0.108 RESID 17 (A): CB 17.600 17.600 18.657 -1.057 RESID 17 (A): H 8.160 8.160 7.425 0.735 RESID 18 (H): N 112.570 112.570 114.139 -1.569 RESID 18 (H): HA 4.350 4.350 4.624 -0.274 RESID 18 (H): CA 56.490 56.490 54.861 1.629 RESID 18 (H): CB 30.990 30.990 29.847 1.143 RESID 18 (H): H 7.410 7.410 7.544 -0.134 RESID 19 (S): HA 4.110 4.110 4.116 -0.006 RESID 19 (S): CA 60.480 60.480 58.501 1.979 RESID 19 (S): CB 61.800 61.800 62.372 -0.572 RESID 20 (G): N 106.720 106.720 113.369 -6.649 RESID 20 (G): CA 45.240 45.240 45.102 0.138 RESID 20 (G): H 8.260 8.260 8.100 0.160 RESID 21 (K): N 120.240 120.240 121.114 -0.874 RESID 21 (K): HA 3.990 3.990 4.009 -0.019 RESID 21 (K): CA 58.460 58.460 58.324 0.136 RESID 21 (K): CB 32.500 32.500 32.080 0.420 RESID 21 (K): H 7.640 7.640 7.519 0.121 RESID 22 (E): N 117.060 117.060 117.016 0.044 RESID 22 (E): HA 4.430 4.430 4.149 0.281 RESID 22 (E): CA 55.380 55.380 57.153 -1.773 RESID 22 (E): CB 31.040 31.040 29.385 1.655 RESID 22 (E): H 7.840 7.840 8.188 -0.348 RESID 23 (G): N 107.770 107.770 106.269 1.501 RESID 23 (G): CA 45.830 45.830 44.810 1.020 RESID 23 (G): H 8.100 8.100 7.639 0.461 RESID 24 (D): N 122.990 122.990 120.115 2.875 RESID 24 (D): HA 4.580 4.580 4.858 -0.278 RESID 24 (D): CA 53.610 53.610 52.650 0.960 RESID 24 (D): CB 42.360 42.360 42.016 0.345 RESID 24 (D): H 8.190 8.190 7.887 0.303 RESID 25 (K): N 124.920 124.920 124.355 0.565 RESID 25 (K): HA 4.090 4.090 3.929 0.161 RESID 25 (K): CA 57.370 57.370 58.133 -0.763 RESID 25 (K): CB 32.010 32.010 31.897 0.113 RESID 25 (K): H 8.440 8.440 8.643 -0.203 RESID 26 (Y): N 117.220 117.220 115.684 1.536 RESID 26 (Y): HA 5.120 5.120 4.545 0.575 RESID 26 (Y): CA 57.380 57.380 59.330 -1.950 RESID 26 (Y): CB 37.700 37.700 38.870 -1.170 RESID 26 (Y): H 8.490 8.490 7.658 0.832 RESID 27 (K): N 118.300 118.300 116.601 1.699 RESID 27 (K): HA 5.490 5.490 5.306 0.184 RESID 27 (K): CA 53.820 53.820 54.069 -0.249 RESID 27 (K): CB 37.460 37.460 37.221 0.239 RESID 27 (K): H 7.870 7.870 7.824 0.046 RESID 28 (L): N 121.380 121.380 117.922 3.458 RESID 28 (L): HA 4.730 4.730 4.633 0.097 RESID 28 (L): CA 52.820 52.820 54.212 -1.392 RESID 28 (L): CB 46.370 46.370 45.776 0.594 RESID 28 (L): H 8.830 8.830 8.639 0.191 RESID 29 (S): N 120.620 120.620 114.344 6.276 RESID 29 (S): HA 5.030 5.030 5.156 -0.126 RESID 29 (S): CA 57.890 57.890 57.003 0.887 RESID 29 (S): CB 64.270 64.270 65.564 -1.294 RESID 29 (S): H 8.940 8.940 8.574 0.366 RESID 30 (K): N 124.430 124.430 122.222 2.208 RESID 30 (K): HA 3.870 3.870 4.116 -0.246 RESID 30 (K): CA 61.630 61.630 59.918 1.712 RESID 30 (K): CB 31.710 31.710 32.714 -1.004 RESID 30 (K): H 8.820 8.820 8.301 0.519 RESID 31 (K): N 120.230 120.230 118.197 2.033 RESID 31 (K): HA 4.170 4.170 4.041 0.129 RESID 31 (K): CA 59.340 59.340 58.992 0.348 RESID 31 (K): CB 32.500 32.500 31.957 0.543 RESID 31 (K): H 8.730 8.730 7.774 0.956 RESID 32 (E): N 121.570 121.570 119.725 1.845 RESID 32 (E): HA 4.100 4.100 4.143 -0.043 RESID 32 (E): CA 58.040 58.040 58.436 -0.396 RESID 32 (E): CB 28.670 28.670 29.375 -0.705 RESID 32 (E): H 7.780 7.780 7.745 0.035 RESID 33 (L): N 121.620 121.620 120.137 1.483 RESID 33 (L): HA 4.000 4.000 4.130 -0.130 RESID 33 (L): CA 57.290 57.290 57.457 -0.167 RESID 33 (L): CB 40.500 40.500 42.001 -1.501 RESID 33 (L): H 8.910 8.910 7.277 1.633 RESID 34 (K): N 120.460 120.460 119.256 1.204 RESID 34 (K): HA 3.620 3.620 4.016 -0.396 RESID 34 (K): CA 60.940 60.940 59.651 1.289 RESID 34 (K): CB 31.410 31.410 32.259 -0.849 RESID 34 (K): H 8.440 8.440 8.238 0.202 RESID 35 (E): N 117.190 117.190 119.016 -1.826 RESID 35 (E): HA 4.070 4.070 4.416 -0.346 RESID 35 (E): CA 59.270 59.270 58.901 0.369 RESID 35 (E): CB 29.030 29.030 29.731 -0.701 RESID 35 (E): H 7.200 7.200 7.629 -0.429 RESID 36 (L): N 122.760 122.760 118.512 4.248 RESID 36 (L): HA 3.760 3.760 4.238 -0.478 RESID 36 (L): CA 59.000 59.000 57.825 1.175 RESID 36 (L): CB 42.280 42.280 41.695 0.585 RESID 36 (L): H 8.310 8.310 7.551 0.759 RESID 37 (L): N 120.220 120.220 118.791 1.429 RESID 37 (L): HA 3.680 3.680 4.331 -0.651 RESID 37 (L): CA 58.320 58.320 57.442 0.878 RESID 37 (L): CB 41.520 41.520 42.561 -1.041 RESID 37 (L): H 8.820 8.820 8.367 0.453 RESID 38 (Q): N 113.470 113.470 117.054 -3.584 RESID 38 (Q): HA 3.760 3.760 4.182 -0.422 RESID 38 (Q): CA 59.000 59.000 58.073 0.927 RESID 38 (Q): CB 28.860 28.860 28.418 0.443 RESID 38 (Q): H 8.110 8.110 7.987 0.123 RESID 39 (T): N 109.960 109.960 112.772 -2.812 RESID 39 (T): HA 4.290 4.290 4.356 -0.066 RESID 39 (T): CA 64.560 64.560 63.622 0.938 RESID 39 (T): CB 69.750 69.750 69.137 0.613 RESID 39 (T): H 7.720 7.720 7.596 0.124 RESID 40 (E): N 118.420 118.420 119.460 -1.040 RESID 40 (E): HA 4.720 4.720 4.405 0.315 RESID 40 (E): CA 56.790 56.790 56.809 -0.019 RESID 40 (E): CB 30.200 30.200 32.073 -1.873 RESID 40 (E): H 9.020 9.020 7.955 1.065 RESID 41 (L): N 119.120 119.120 121.156 -2.036 RESID 41 (L): HA 5.130 5.130 4.631 0.499 RESID 41 (L): CA 53.160 53.160 53.389 -0.229 RESID 41 (L): CB 42.040 42.040 42.583 -0.543 RESID 41 (L): H 7.760 7.760 7.702 0.058 RESID 42 (S): N 112.960 112.960 116.448 -3.488 RESID 42 (S): HA 3.870 3.870 4.415 -0.545 RESID 42 (S): CA 61.630 61.630 57.933 3.697 RESID 42 (S): CB 62.790 62.790 61.259 1.531 RESID 42 (S): H 6.940 6.940 8.029 -1.089 RESID 43 (G): N 114.580 114.580 112.012 2.568 RESID 43 (G): CA 46.780 46.780 45.517 1.263 RESID 43 (G): H 9.250 9.250 8.596 0.654 RESID 44 (F): N 124.560 124.560 118.589 5.971 RESID 44 (F): HA 4.590 4.590 4.279 0.311 RESID 44 (F): CA 57.480 57.480 59.609 -2.130 RESID 44 (F): CB 35.950 35.950 38.653 -2.703 RESID 44 (F): H 8.320 8.320 7.578 0.742 RESID 45 (L): N 116.140 116.140 119.646 -3.506 RESID 45 (L): HA 4.170 4.170 4.037 0.133 RESID 45 (L): CA 57.370 57.370 57.878 -0.508 RESID 45 (L): CB 41.250 41.250 40.580 0.670 RESID 45 (L): H 8.650 8.650 7.975 0.675 RESID 46 (D): N 119.960 119.960 117.642 2.318 RESID 46 (D): HA 4.710 4.710 4.565 0.145 RESID 46 (D): CA 55.640 55.640 55.387 0.253 RESID 46 (D): CB 41.520 41.520 40.976 0.544 RESID 46 (D): H 7.730 7.730 8.020 -0.290 RESID 47 (A): N 124.260 124.260 120.543 3.717 RESID 47 (A): HA 4.620 4.620 4.495 0.125 RESID 47 (A): CA 50.510 50.510 52.461 -1.951 RESID 47 (A): CB 18.850 18.850 20.565 -1.715 RESID 47 (A): H 7.740 7.740 7.538 0.202 RESID 48 (Q): N 117.380 117.380 117.990 -0.610 RESID 48 (Q): HA 4.090 4.090 4.010 0.080 RESID 48 (Q): CA 57.370 57.370 56.450 0.920 RESID 48 (Q): CB 30.470 30.470 27.679 2.791 RESID 48 (Q): H 7.650 7.650 8.443 -0.793 RESID 49 (K): N 121.400 121.400 120.279 1.121 RESID 49 (K): HA 4.130 4.130 4.361 -0.231 RESID 49 (K): CA 56.240 56.240 56.369 -0.129 RESID 49 (K): CB 30.920 30.920 32.938 -2.018 RESID 49 (K): H 8.000 8.000 8.207 -0.207 RESID 50 (D): N 119.180 119.180 122.592 -3.412 RESID 50 (D): HA 4.660 4.660 4.847 -0.187 RESID 50 (D): CA 51.600 51.600 53.639 -2.039 RESID 50 (D): CB 39.860 39.860 39.732 0.128 RESID 50 (D): H 7.500 7.500 7.871 -0.371 RESID 51 (V): N 122.100 122.100 124.418 -2.318 RESID 51 (V): HA 3.860 3.860 3.601 0.259 RESID 51 (V): CA 64.750 64.750 66.138 -1.387 RESID 51 (V): CB 31.970 31.970 31.954 0.016 RESID 51 (V): H 7.670 7.670 8.106 -0.436 RESID 52 (D): N 119.490 119.490 119.810 -0.320 RESID 52 (D): HA 4.350 4.350 4.363 -0.013 RESID 52 (D): CA 57.160 57.160 57.244 -0.084 RESID 52 (D): CB 40.600 40.600 40.450 0.150 RESID 52 (D): H 8.130 8.130 8.643 -0.513 RESID 53 (A): N 122.220 122.220 122.092 0.128 RESID 53 (A): HA 4.020 4.020 4.267 -0.247 RESID 53 (A): CA 54.560 54.560 54.834 -0.274 RESID 53 (A): CB 18.740 18.740 18.841 -0.101 RESID 53 (A): H 7.540 7.540 7.511 0.029 RESID 54 (V): N 118.080 118.080 118.828 -0.748 RESID 54 (V): HA 3.350 3.350 3.518 -0.168 RESID 54 (V): CA 66.580 66.580 66.741 -0.161 RESID 54 (V): CB 31.720 31.720 31.527 0.193 RESID 54 (V): H 7.310 7.310 8.129 -0.819 RESID 55 (D): N 119.630 119.630 119.485 0.145 RESID 55 (D): HA 4.280 4.280 4.440 -0.160 RESID 55 (D): CA 57.380 57.380 57.227 0.153 RESID 55 (D): CB 40.910 40.910 40.631 0.279 RESID 55 (D): H 8.530 8.530 8.697 -0.167 RESID 56 (K): N 118.060 118.060 119.700 -1.640 RESID 56 (K): HA 3.930 3.930 4.092 -0.162 RESID 56 (K): CA 59.820 59.820 59.339 0.481 RESID 56 (K): CB 32.500 32.500 32.495 0.005 RESID 56 (K): H 7.950 7.950 7.205 0.745 RESID 57 (V): N 119.310 119.310 120.735 -1.425 RESID 57 (V): HA 3.720 3.720 3.836 -0.116 RESID 57 (V): CA 66.060 66.060 64.953 1.107 RESID 57 (V): CB 32.090 32.090 31.938 0.152 RESID 57 (V): H 7.280 7.280 7.733 -0.453 RESID 58 (M): N 115.980 115.980 119.335 -3.355 RESID 58 (M): HA 4.090 4.090 4.101 -0.011 RESID 58 (M): CA 57.370 57.370 58.918 -1.548 RESID 58 (M): CB 31.310 31.310 31.919 -0.609 RESID 58 (M): H 8.360 8.360 8.144 0.216 RESID 59 (K): N 118.900 118.900 117.207 1.693 RESID 59 (K): HA 4.070 4.070 4.062 0.008 RESID 59 (K): CA 59.270 59.270 59.035 0.235 RESID 59 (K): CB 32.510 32.510 31.808 0.702 RESID 59 (K): H 8.620 8.620 7.663 0.957 RESID 60 (E): N 119.830 119.830 121.252 -1.422 RESID 60 (E): HA 4.070 4.070 4.151 -0.081 RESID 60 (E): CA 59.270 59.270 58.417 0.853 RESID 60 (E): CB 28.660 28.660 30.173 -1.513 RESID 60 (E): H 7.430 7.430 7.403 0.027 RESID 61 (L): N 116.920 116.920 120.960 -4.040 RESID 61 (L): HA 3.950 3.950 4.067 -0.117 RESID 61 (L): CA 57.270 57.270 57.567 -0.297 RESID 61 (L): CB 40.550 40.550 41.561 -1.011 RESID 61 (L): H 7.580 7.580 8.637 -1.057 RESID 62 (D): N 116.060 116.060 117.627 -1.567 RESID 62 (D): HA 4.460 4.460 4.429 0.031 RESID 62 (D): CA 56.160 56.160 56.612 -0.452 RESID 62 (D): CB 41.640 41.640 41.206 0.434 RESID 62 (D): H 7.610 7.610 7.831 -0.221 RESID 63 (E): N 118.870 118.870 115.849 3.021 RESID 63 (E): HA 4.100 4.100 4.372 -0.272 RESID 63 (E): CA 58.040 58.040 56.349 1.691 RESID 63 (E): CB 30.050 30.050 29.035 1.016 RESID 63 (E): H 8.120 8.120 7.717 0.403 RESID 64 (N): N 117.720 117.720 117.673 0.047 RESID 64 (N): HA 5.160 5.160 5.075 0.085 RESID 64 (N): CA 51.930 51.930 53.734 -1.804 RESID 64 (N): CB 38.650 38.650 41.078 -2.428 RESID 64 (N): H 7.720 7.720 7.734 -0.014 RESID 65 (G): N 107.110 107.110 109.485 -2.375 RESID 65 (G): CA 47.910 47.910 47.520 0.390 RESID 65 (G): H 7.750 7.750 7.919 -0.169 RESID 66 (D): N 115.600 115.600 119.166 -3.566 RESID 66 (D): HA 4.840 4.840 4.581 0.259 RESID 66 (D): CA 54.050 54.050 53.483 0.567 RESID 66 (D): CB 40.600 40.600 40.022 0.578 RESID 66 (D): H 8.320 8.320 7.903 0.417 RESID 67 (G): N 109.220 109.220 108.879 0.341 RESID 67 (G): CA 44.810 44.810 44.870 -0.060 RESID 67 (G): H 8.260 8.260 7.948 0.312 RESID 68 (E): N 117.450 117.450 120.266 -2.816 RESID 68 (E): HA 5.250 5.250 5.188 0.062 RESID 68 (E): CA 54.970 54.970 55.739 -0.769 RESID 68 (E): CB 33.920 33.920 31.893 2.027 RESID 68 (E): H 8.500 8.500 8.297 0.203 RESID 69 (V): N 115.390 115.390 118.236 -2.846 RESID 69 (V): HA 4.970 4.970 4.547 0.423 RESID 69 (V): CA 59.130 59.130 59.310 -0.180 RESID 69 (V): CB 35.090 35.090 35.246 -0.156 RESID 69 (V): H 9.190 9.190 9.172 0.018 RESID 70 (D): N 120.970 120.970 117.393 3.577 RESID 70 (D): HA 5.570 5.570 4.996 0.574 RESID 70 (D): CA 51.040 51.040 53.006 -1.966 RESID 70 (D): CB 42.740 42.740 43.819 -1.079 RESID 70 (D): H 8.300 8.300 7.984 0.316 RESID 71 (F): N 119.360 119.360 120.145 -0.785 RESID 71 (F): HA 3.480 3.480 3.261 0.219 RESID 71 (F): CA 61.500 61.500 61.219 0.281 RESID 71 (F): CB 40.600 40.600 39.543 1.057 RESID 71 (F): H 9.520 9.520 8.984 0.536 RESID 72 (Q): N 116.880 116.880 119.053 -2.173 RESID 72 (Q): HA 3.420 3.420 3.847 -0.427 RESID 72 (Q): CA 60.780 60.780 59.087 1.693 RESID 72 (Q): CB 28.980 28.980 28.486 0.494 RESID 72 (Q): H 8.180 8.180 8.387 -0.207 RESID 73 (E): N 119.720 119.720 120.243 -0.523 RESID 73 (E): HA 3.990 3.990 4.022 -0.032 RESID 73 (E): CA 59.190 59.190 58.980 0.210 RESID 73 (E): CB 30.470 30.470 29.489 0.981 RESID 73 (E): H 8.250 8.250 8.038 0.212 RESID 74 (Y): N 122.440 122.440 119.951 2.489 RESID 74 (Y): HA 4.340 4.340 4.163 0.177 RESID 74 (Y): CA 60.270 60.270 61.155 -0.885 RESID 74 (Y): CB 36.820 36.820 38.238 -1.418 RESID 74 (Y): H 8.250 8.250 7.974 0.276 RESID 75 (V): N 120.220 120.220 117.926 2.294 RESID 75 (V): HA 2.660 2.660 3.488 -0.828 RESID 75 (V): CA 66.980 66.980 65.153 1.827 RESID 75 (V): CB 30.480 30.480 31.051 -0.571 RESID 75 (V): H 8.010 8.010 7.184 0.826 RESID 76 (V): N 119.350 119.350 120.365 -1.015 RESID 76 (V): HA 3.350 3.350 3.729 -0.379 RESID 76 (V): CA 66.610 66.610 65.273 1.337 RESID 76 (V): CB 31.710 31.710 31.376 0.334 RESID 76 (V): H 7.540 7.540 8.115 -0.575 RESID 77 (L): N 121.420 121.420 120.909 0.511 RESID 77 (L): HA 4.180 4.180 3.897 0.283 RESID 77 (L): CA 58.260 58.260 58.471 -0.211 RESID 77 (L): CB 41.950 41.950 41.537 0.413 RESID 77 (L): H 7.760 7.760 8.182 -0.422 RESID 78 (V): N 119.530 119.530 115.621 3.909 RESID 78 (V): HA 3.440 3.440 3.693 -0.253 RESID 78 (V): CA 67.230 67.230 64.779 2.451 RESID 78 (V): CB 31.410 31.410 30.760 0.650 RESID 78 (V): H 8.370 8.370 7.165 1.205 RESID 79 (A): N 125.030 125.030 122.749 2.281 RESID 79 (A): HA 4.030 4.030 4.031 -0.001 RESID 79 (A): CA 56.070 56.070 54.309 1.761 RESID 79 (A): CB 18.020 18.020 18.351 -0.331 RESID 79 (A): H 9.070 9.070 7.160 1.910 RESID 80 (A): N 122.060 122.060 121.528 0.532 RESID 80 (A): HA 3.990 3.990 3.880 0.110 RESID 80 (A): CA 55.380 55.380 54.957 0.423 RESID 80 (A): CB 17.560 17.560 18.168 -0.608 RESID 80 (A): H 8.350 8.350 8.505 -0.155 RESID 81 (L): N 117.650 117.650 116.084 1.566 RESID 81 (L): HA 4.050 4.050 3.736 0.314 RESID 81 (L): CA 57.690 57.690 57.097 0.593 RESID 81 (L): CB 41.830 41.830 41.556 0.274 RESID 81 (L): H 8.060 8.060 7.371 0.689 RESID 82 (T): N 117.560 117.560 115.409 2.151 RESID 82 (T): HA 3.680 3.680 2.760 0.920 RESID 82 (T): CA 68.820 68.820 66.158 2.662 RESID 82 (T): CB 67.570 67.570 68.648 -1.078 RESID 82 (T): H 8.320 8.320 6.877 1.443 RESID 83 (V): N 121.390 121.390 117.143 4.247 RESID 83 (V): HA 3.090 3.090 3.854 -0.764 RESID 83 (V): CA 65.120 65.120 65.172 -0.052 RESID 83 (V): CB 30.880 30.880 31.037 -0.157 RESID 83 (V): H 8.000 8.000 8.091 -0.091 RESID 84 (A): N 116.970 116.970 123.372 -6.402 RESID 84 (A): HA 4.580 4.580 4.056 0.524 RESID 84 (A): CA 53.640 53.640 54.859 -1.219 RESID 84 (A): CB 20.820 20.820 18.273 2.547 RESID 84 (A): H 7.100 7.100 7.593 -0.493 RESID 85 (C): N 112.170 112.170 112.706 -0.536 RESID 85 (C): HA 4.540 4.540 4.536 0.004 RESID 85 (C): CA 60.330 60.330 58.675 1.655 RESID 85 (C): CB 32.390 32.390 29.020 3.370 RESID 85 (C): H 7.360 7.360 7.463 -0.103 RESID 86 (N): N 118.980 118.980 120.287 -1.307 RESID 86 (N): HA 4.480 4.480 4.783 -0.303 RESID 86 (N): CA 54.750 54.750 55.823 -1.073 RESID 86 (N): CB 42.110 42.110 38.887 3.223 RESID 86 (N): H 8.440 8.440 8.381 0.059 RESID 87 (N): N 124.820 124.820 119.619 5.201 RESID 87 (N): HA 4.350 4.350 4.178 0.172 RESID 87 (N): CA 56.490 56.490 55.378 1.112 RESID 87 (N): CB 38.330 38.330 37.453 0.877 RESID 87 (N): H 9.210 9.210 7.773 1.437 RESID 88 (F): N 120.560 120.560 119.712 0.848 RESID 88 (F): HA 4.110 4.110 3.146 0.964 RESID 88 (F): CA 60.480 60.480 59.659 0.821 RESID 88 (F): CB 39.460 39.460 38.395 1.065 RESID 88 (F): H 8.690 8.690 7.576 1.114 RESID 89 (F): N 112.650 112.650 117.651 -5.001 RESID 89 (F): HA 3.760 3.760 4.408 -0.648 RESID 89 (F): CA 59.000 59.000 58.435 0.565 RESID 89 (F): CB 39.020 39.020 38.183 0.837 RESID 89 (F): H 7.440 7.440 8.135 -0.695 RESID 90 (W): N 118.650 118.650 118.524 0.126 RESID 90 (W): HA 4.590 4.590 4.551 0.039 RESID 90 (W): CA 56.300 56.300 55.213 1.087 RESID 90 (W): CB 31.450 31.450 26.729 4.721 RESID 90 (W): H 7.360 7.360 7.227 0.133 RESID 91 (E): N 121.410 121.410 120.766 0.644 RESID 91 (E): HA 4.350 4.350 4.151 0.199 RESID 91 (E): CA 56.490 56.490 56.969 -0.479 RESID 91 (E): CB 30.470 30.470 30.143 0.327 RESID 91 (E): H 7.820 7.820 8.122 -0.302 RESID 92 (N): N 120.680 120.680 120.649 0.031 RESID 92 (N): HA 4.730 4.730 4.736 -0.006 RESID 92 (N): CA 52.820 52.820 53.454 -0.634 RESID 92 (N): CB 39.010 39.010 38.809 0.201 RESID 92 (N): H 8.590 8.590 8.525 0.065 N HA C CA CB H RESID 3 (E): 1.912 0.003 ----- 1.587 -0.645 0.522 RESID 4 (L): 5.179 -0.069 ----- 0.328 1.019 1.083 RESID 5 (E): -0.964 -0.833 ----- 0.666 -0.009 -0.116 RESID 6 (T): 0.317 -0.053 ----- 0.845 0.356 0.638 RESID 7 (A): 0.442 0.167 ----- 0.674 -0.295 0.679 RESID 8 (M): -1.071 0.771 ----- -2.374 -2.998 0.515 RESID 9 (E): 2.498 0.159 ----- 1.078 -0.022 0.865 RESID 10 (T): 5.376 -0.034 ----- 1.921 -1.025 0.575 RESID 11 (L): 0.525 -0.175 ----- 2.677 1.355 0.616 RESID 12 (I): 3.446 -0.607 ----- 1.678 0.599 0.672 RESID 13 (N): 0.344 -0.104 ----- 0.157 0.265 0.174 RESID 14 (V): 3.619 -0.085 ----- 2.185 -0.723 1.502 RESID 15 (F): 0.544 -0.114 ----- 1.654 0.356 -0.217 RESID 16 (H): 1.807 0.850 ----- -3.301 -0.494 0.922 RESID 17 (A): -1.659 -0.162 ----- 0.108 -1.057 0.735 RESID 18 (H): -1.569 -0.274 ----- 1.629 1.143 -0.134 RESID 19 (S): ----- -0.006 ----- 1.979 -0.572 ----- RESID 20 (G): -6.649 ----- ----- 0.138 ----- 0.160 RESID 21 (K): -0.874 -0.019 ----- 0.136 0.420 0.121 RESID 22 (E): 0.044 0.281 ----- -1.773 1.655 -0.348 RESID 23 (G): 1.501 ----- ----- 1.020 ----- 0.461 RESID 24 (D): 2.875 -0.278 ----- 0.960 0.345 0.303 RESID 25 (K): 0.565 0.161 ----- -0.763 0.113 -0.203 RESID 26 (Y): 1.536 0.575 ----- -1.950 -1.170 0.832 RESID 27 (K): 1.699 0.184 ----- -0.249 0.239 0.046 RESID 28 (L): 3.458 0.097 ----- -1.392 0.594 0.191 RESID 29 (S): 6.276 -0.126 ----- 0.887 -1.294 0.366 RESID 30 (K): 2.208 -0.246 ----- 1.712 -1.004 0.519 RESID 31 (K): 2.033 0.129 ----- 0.348 0.543 0.956 RESID 32 (E): 1.845 -0.043 ----- -0.396 -0.705 0.035 RESID 33 (L): 1.483 -0.130 ----- -0.167 -1.501 1.633 RESID 34 (K): 1.204 -0.396 ----- 1.289 -0.849 0.202 RESID 35 (E): -1.826 -0.346 ----- 0.369 -0.701 -0.429 RESID 36 (L): 4.248 -0.478 ----- 1.175 0.585 0.759 RESID 37 (L): 1.429 -0.651 ----- 0.878 -1.041 0.453 RESID 38 (Q): -3.584 -0.422 ----- 0.927 0.443 0.123 RESID 39 (T): -2.812 -0.066 ----- 0.938 0.613 0.124 RESID 40 (E): -1.040 0.315 ----- -0.019 -1.873 1.065 RESID 41 (L): -2.036 0.499 ----- -0.229 -0.543 0.058 RESID 42 (S): -3.488 -0.545 ----- 3.697 1.531 -1.089 RESID 43 (G): 2.568 ----- ----- 1.263 ----- 0.654 RESID 44 (F): 5.971 0.311 ----- -2.130 -2.703 0.742 RESID 45 (L): -3.506 0.133 ----- -0.508 0.670 0.675 RESID 46 (D): 2.318 0.145 ----- 0.253 0.544 -0.290 RESID 47 (A): 3.717 0.125 ----- -1.951 -1.715 0.202 RESID 48 (Q): -0.610 0.080 ----- 0.920 2.791 -0.793 RESID 49 (K): 1.121 -0.231 ----- -0.129 -2.018 -0.207 RESID 50 (D): -3.412 -0.187 ----- -2.039 0.128 -0.371 RESID 51 (V): -2.318 0.259 ----- -1.387 0.016 -0.436 RESID 52 (D): -0.320 -0.013 ----- -0.084 0.150 -0.513 RESID 53 (A): 0.128 -0.247 ----- -0.274 -0.101 0.029 RESID 54 (V): -0.748 -0.168 ----- -0.161 0.193 -0.819 RESID 55 (D): 0.145 -0.160 ----- 0.153 0.279 -0.167 RESID 56 (K): -1.640 -0.162 ----- 0.481 0.005 0.745 RESID 57 (V): -1.425 -0.116 ----- 1.107 0.152 -0.453 RESID 58 (M): -3.355 -0.011 ----- -1.548 -0.609 0.216 RESID 59 (K): 1.693 0.008 ----- 0.235 0.702 0.957 RESID 60 (E): -1.422 -0.081 ----- 0.853 -1.513 0.027 RESID 61 (L): -4.040 -0.117 ----- -0.297 -1.011 -1.057 RESID 62 (D): -1.567 0.031 ----- -0.452 0.434 -0.221 RESID 63 (E): 3.021 -0.272 ----- 1.691 1.016 0.403 RESID 64 (N): 0.047 0.085 ----- -1.804 -2.428 -0.014 RESID 65 (G): -2.375 ----- ----- 0.390 ----- -0.169 RESID 66 (D): -3.566 0.259 ----- 0.567 0.578 0.417 RESID 67 (G): 0.341 ----- ----- -0.060 ----- 0.312 RESID 68 (E): -2.816 0.062 ----- -0.769 2.027 0.203 RESID 69 (V): -2.846 0.423 ----- -0.180 -0.156 0.018 RESID 70 (D): 3.577 0.574 ----- -1.966 -1.079 0.316 RESID 71 (F): -0.785 0.219 ----- 0.281 1.057 0.536 RESID 72 (Q): -2.173 -0.427 ----- 1.693 0.494 -0.207 RESID 73 (E): -0.523 -0.032 ----- 0.210 0.981 0.212 RESID 74 (Y): 2.489 0.177 ----- -0.885 -1.418 0.276 RESID 75 (V): 2.294 -0.828 ----- 1.827 -0.571 0.826 RESID 76 (V): -1.015 -0.379 ----- 1.337 0.334 -0.575 RESID 77 (L): 0.511 0.283 ----- -0.211 0.413 -0.422 RESID 78 (V): 3.909 -0.253 ----- 2.451 0.650 1.205 RESID 79 (A): 2.281 -0.001 ----- 1.761 -0.331 1.910 RESID 80 (A): 0.532 0.110 ----- 0.423 -0.608 -0.155 RESID 81 (L): 1.566 0.314 ----- 0.593 0.274 0.689 RESID 82 (T): 2.151 0.920 ----- 2.662 -1.078 1.443 RESID 83 (V): 4.247 -0.764 ----- -0.052 -0.157 -0.091 RESID 84 (A): -6.402 0.524 ----- -1.219 2.547 -0.493 RESID 85 (C): -0.536 0.004 ----- 1.655 3.370 -0.103 RESID 86 (N): -1.307 -0.303 ----- -1.073 3.223 0.059 RESID 87 (N): 5.201 0.172 ----- 1.112 0.877 1.437 RESID 88 (F): 0.848 0.964 ----- 0.821 1.065 1.114 RESID 89 (F): -5.001 -0.648 ----- 0.565 0.837 -0.695 RESID 90 (W): 0.126 0.039 ----- 1.087 4.721 0.133 RESID 91 (E): 0.644 0.199 ----- -0.479 0.327 -0.302 RESID 92 (N): 0.031 -0.006 ----- -0.634 0.201 0.065 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 90 Average Difference: -0.353 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 96 Average Difference: -0.011 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 91 Average Difference: -0.293 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 86 Average Difference: -0.086 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 90 Average Difference: -0.264 +/- 0.603 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 117.099 1.601 RESID 2 (S): HA 4.680 4.680 4.408 0.272 RESID 2 (S): CA 57.280 57.280 57.789 -0.509 RESID 2 (S): CB 65.190 65.190 64.797 0.393 RESID 2 (S): H 9.250 9.250 8.212 1.038 RESID 3 (E): N 122.910 122.910 121.875 1.035 RESID 3 (E): HA 4.110 4.110 4.056 0.054 RESID 3 (E): CA 60.480 60.480 59.274 1.206 RESID 3 (E): CB 29.010 29.010 29.742 -0.732 RESID 3 (E): H 9.250 9.250 8.724 0.526 RESID 4 (L): N 121.150 121.150 116.989 4.161 RESID 4 (L): HA 4.050 4.050 4.188 -0.138 RESID 4 (L): CA 57.690 57.690 57.548 0.142 RESID 4 (L): CB 42.150 42.150 40.963 1.187 RESID 4 (L): H 8.940 8.940 7.884 1.056 RESID 5 (E): N 118.630 118.630 119.428 -0.798 RESID 5 (E): HA 3.240 3.240 4.080 -0.840 RESID 5 (E): CA 59.710 59.710 59.269 0.441 RESID 5 (E): CB 28.970 28.970 28.738 0.232 RESID 5 (E): H 7.840 7.840 8.734 -0.894 RESID 6 (T): N 116.040 116.040 115.413 0.627 RESID 6 (T): HA 4.000 4.000 4.096 -0.096 RESID 6 (T): CA 66.620 66.620 65.746 0.874 RESID 6 (T): CB 68.650 68.650 68.197 0.453 RESID 6 (T): H 8.430 8.430 7.599 0.831 RESID 7 (A): N 125.730 125.730 125.313 0.417 RESID 7 (A): HA 4.270 4.270 4.078 0.192 RESID 7 (A): CA 55.590 55.590 55.018 0.572 RESID 7 (A): CB 18.150 18.150 18.405 -0.255 RESID 7 (A): H 8.290 8.290 7.304 0.986 RESID 8 (M): N 115.120 115.120 115.953 -0.833 RESID 8 (M): HA 4.870 4.870 4.162 0.708 RESID 8 (M): CA 56.540 56.540 58.900 -2.360 RESID 8 (M): CB 28.950 28.950 32.013 -3.063 RESID 8 (M): H 8.100 8.100 7.546 0.554 RESID 9 (E): N 120.560 120.560 117.974 2.586 RESID 9 (E): HA 4.110 4.110 3.968 0.142 RESID 9 (E): CA 60.480 60.480 59.465 1.015 RESID 9 (E): CB 28.840 28.840 28.895 -0.055 RESID 9 (E): H 8.710 8.710 7.853 0.857 RESID 10 (T): N 118.800 118.800 113.445 5.355 RESID 10 (T): HA 4.120 4.120 4.130 -0.010 RESID 10 (T): CA 67.230 67.230 65.628 1.602 RESID 10 (T): CB 67.570 67.570 68.516 -0.946 RESID 10 (T): H 8.470 8.470 7.746 0.724 RESID 11 (L): N 121.860 121.860 120.766 1.094 RESID 11 (L): HA 4.110 4.110 4.349 -0.239 RESID 11 (L): CA 60.480 60.480 57.843 2.637 RESID 11 (L): CB 41.940 41.940 40.865 1.075 RESID 11 (L): H 8.340 8.340 7.651 0.689 RESID 12 (I): N 121.270 121.270 118.315 2.955 RESID 12 (I): HA 3.550 3.550 4.100 -0.550 RESID 12 (I): CA 66.160 66.160 65.025 1.135 RESID 12 (I): CB 38.400 38.400 37.711 0.689 RESID 12 (I): H 8.480 8.480 7.929 0.551 RESID 13 (N): N 120.510 120.510 119.897 0.613 RESID 13 (N): HA 4.350 4.350 4.470 -0.120 RESID 13 (N): CA 56.490 56.490 56.302 0.188 RESID 13 (N): CB 37.940 37.940 37.689 0.251 RESID 13 (N): H 8.690 8.690 8.274 0.416 RESID 14 (V): N 121.990 121.990 118.517 3.473 RESID 14 (V): HA 3.870 3.870 3.949 -0.079 RESID 14 (V): CA 66.550 66.550 65.177 1.373 RESID 14 (V): CB 31.710 31.710 32.564 -0.854 RESID 14 (V): H 8.880 8.880 7.449 1.431 RESID 15 (F): N 120.470 120.470 120.073 0.397 RESID 15 (F): HA 3.570 3.570 3.751 -0.181 RESID 15 (F): CA 62.480 62.480 61.091 1.389 RESID 15 (F): CB 39.500 39.500 39.172 0.328 RESID 15 (F): H 7.480 7.480 7.992 -0.512 RESID 16 (H): N 118.280 118.280 116.313 1.967 RESID 16 (H): HA 5.250 5.250 4.359 0.891 RESID 16 (H): CA 54.970 54.970 57.114 -2.144 RESID 16 (H): CB 30.130 30.130 30.370 -0.240 RESID 16 (H): H 9.270 9.270 8.397 0.873 RESID 17 (A): N 121.080 121.080 123.414 -2.334 RESID 17 (A): HA 3.840 3.840 3.999 -0.159 RESID 17 (A): CA 54.440 54.440 54.491 -0.051 RESID 17 (A): CB 17.600 17.600 18.695 -1.095 RESID 17 (A): H 8.160 8.160 7.521 0.639 RESID 18 (H): N 112.570 112.570 113.827 -1.257 RESID 18 (H): HA 4.350 4.350 4.761 -0.411 RESID 18 (H): CA 56.490 56.490 55.058 1.432 RESID 18 (H): CB 30.990 30.990 30.037 0.953 RESID 18 (H): H 7.410 7.410 7.880 -0.470 RESID 19 (S): HA 4.110 4.110 4.171 -0.061 RESID 19 (S): CA 60.480 60.480 58.015 2.465 RESID 19 (S): CB 61.800 61.800 64.794 -2.994 RESID 20 (G): N 106.720 106.720 111.650 -4.930 RESID 20 (G): CA 45.240 45.240 45.534 -0.294 RESID 20 (G): H 8.260 8.260 8.682 -0.422 RESID 21 (K): N 120.240 120.240 121.328 -1.088 RESID 21 (K): HA 3.990 3.990 4.055 -0.065 RESID 21 (K): CA 58.460 58.460 58.281 0.179 RESID 21 (K): CB 32.500 32.500 32.073 0.427 RESID 21 (K): H 7.640 7.640 7.964 -0.324 RESID 22 (E): N 117.060 117.060 118.200 -1.140 RESID 22 (E): HA 4.430 4.430 4.170 0.260 RESID 22 (E): CA 55.380 55.380 57.655 -2.275 RESID 22 (E): CB 31.040 31.040 29.986 1.054 RESID 22 (E): H 7.840 7.840 8.343 -0.503 RESID 23 (G): N 107.770 107.770 105.483 2.287 RESID 23 (G): CA 45.830 45.830 44.764 1.066 RESID 23 (G): H 8.100 8.100 8.346 -0.246 RESID 24 (D): N 122.990 122.990 122.050 0.940 RESID 24 (D): HA 4.580 4.580 4.950 -0.370 RESID 24 (D): CA 53.610 53.610 52.977 0.633 RESID 24 (D): CB 42.360 42.360 41.812 0.548 RESID 24 (D): H 8.190 8.190 8.061 0.129 RESID 25 (K): N 124.920 124.920 123.285 1.635 RESID 25 (K): HA 4.090 4.090 3.889 0.201 RESID 25 (K): CA 57.370 57.370 58.410 -1.040 RESID 25 (K): CB 32.010 32.010 32.236 -0.226 RESID 25 (K): H 8.440 8.440 8.711 -0.271 RESID 26 (Y): N 117.220 117.220 115.686 1.534 RESID 26 (Y): HA 5.120 5.120 4.628 0.492 RESID 26 (Y): CA 57.380 57.380 57.964 -0.584 RESID 26 (Y): CB 37.700 37.700 38.154 -0.453 RESID 26 (Y): H 8.490 8.490 7.784 0.706 RESID 27 (K): N 118.300 118.300 118.282 0.018 RESID 27 (K): HA 5.490 5.490 5.555 -0.065 RESID 27 (K): CA 53.820 53.820 54.280 -0.460 RESID 27 (K): CB 37.460 37.460 36.953 0.507 RESID 27 (K): H 7.870 7.870 7.947 -0.077 RESID 28 (L): N 121.380 121.380 120.434 0.946 RESID 28 (L): HA 4.730 4.730 4.631 0.099 RESID 28 (L): CA 52.820 52.820 54.290 -1.470 RESID 28 (L): CB 46.370 46.370 46.020 0.350 RESID 28 (L): H 8.830 8.830 8.905 -0.075 RESID 29 (S): N 120.620 120.620 116.401 4.219 RESID 29 (S): HA 5.030 5.030 5.049 -0.019 RESID 29 (S): CA 57.890 57.890 58.578 -0.688 RESID 29 (S): CB 64.270 64.270 64.596 -0.326 RESID 29 (S): H 8.940 8.940 8.550 0.390 RESID 30 (K): N 124.430 124.430 122.562 1.868 RESID 30 (K): HA 3.870 3.870 4.128 -0.258 RESID 30 (K): CA 61.630 61.630 60.109 1.521 RESID 30 (K): CB 31.710 31.710 32.770 -1.060 RESID 30 (K): H 8.820 8.820 8.363 0.457 RESID 31 (K): N 120.230 120.230 119.104 1.126 RESID 31 (K): HA 4.170 4.170 3.935 0.235 RESID 31 (K): CA 59.340 59.340 59.574 -0.234 RESID 31 (K): CB 32.500 32.500 31.649 0.851 RESID 31 (K): H 8.730 8.730 7.768 0.962 RESID 32 (E): N 121.570 121.570 119.896 1.674 RESID 32 (E): HA 4.100 4.100 4.011 0.089 RESID 32 (E): CA 58.040 58.040 59.355 -1.315 RESID 32 (E): CB 28.670 28.670 29.127 -0.456 RESID 32 (E): H 7.780 7.780 7.989 -0.209 RESID 33 (L): N 121.620 121.620 118.647 2.973 RESID 33 (L): HA 4.000 4.000 3.976 0.024 RESID 33 (L): CA 57.290 57.290 57.426 -0.136 RESID 33 (L): CB 40.500 40.500 41.801 -1.301 RESID 33 (L): H 8.910 8.910 7.436 1.474 RESID 34 (K): N 120.460 120.460 119.729 0.731 RESID 34 (K): HA 3.620 3.620 4.027 -0.407 RESID 34 (K): CA 60.940 60.940 59.529 1.411 RESID 34 (K): CB 31.410 31.410 32.204 -0.794 RESID 34 (K): H 8.440 8.440 8.201 0.239 RESID 35 (E): N 117.190 117.190 119.594 -2.404 RESID 35 (E): HA 4.070 4.070 4.408 -0.338 RESID 35 (E): CA 59.270 59.270 59.082 0.188 RESID 35 (E): CB 29.030 29.030 29.796 -0.766 RESID 35 (E): H 7.200 7.200 7.951 -0.751 RESID 36 (L): N 122.760 122.760 117.163 5.597 RESID 36 (L): HA 3.760 3.760 4.225 -0.465 RESID 36 (L): CA 59.000 59.000 57.788 1.212 RESID 36 (L): CB 42.280 42.280 41.393 0.887 RESID 36 (L): H 8.310 8.310 7.412 0.898 RESID 37 (L): N 120.220 120.220 118.886 1.334 RESID 37 (L): HA 3.680 3.680 4.207 -0.527 RESID 37 (L): CA 58.320 58.320 57.629 0.691 RESID 37 (L): CB 41.520 41.520 42.485 -0.965 RESID 37 (L): H 8.820 8.820 8.310 0.510 RESID 38 (Q): N 113.470 113.470 116.477 -3.007 RESID 38 (Q): HA 3.760 3.760 4.248 -0.488 RESID 38 (Q): CA 59.000 59.000 57.931 1.069 RESID 38 (Q): CB 28.860 28.860 28.604 0.256 RESID 38 (Q): H 8.110 8.110 7.940 0.170 RESID 39 (T): N 109.960 109.960 111.941 -1.981 RESID 39 (T): HA 4.290 4.290 4.426 -0.136 RESID 39 (T): CA 64.560 64.560 62.731 1.829 RESID 39 (T): CB 69.750 69.750 69.576 0.174 RESID 39 (T): H 7.720 7.720 7.684 0.036 RESID 40 (E): N 118.420 118.420 119.879 -1.459 RESID 40 (E): HA 4.720 4.720 4.420 0.300 RESID 40 (E): CA 56.790 56.790 57.157 -0.367 RESID 40 (E): CB 30.200 30.200 31.873 -1.673 RESID 40 (E): H 9.020 9.020 8.175 0.845 RESID 41 (L): N 119.120 119.120 118.149 0.971 RESID 41 (L): HA 5.130 5.130 4.582 0.548 RESID 41 (L): CA 53.160 53.160 55.080 -1.920 RESID 41 (L): CB 42.040 42.040 43.882 -1.841 RESID 41 (L): H 7.760 7.760 7.520 0.240 RESID 42 (S): N 112.960 112.960 118.315 -5.355 RESID 42 (S): HA 3.870 3.870 4.135 -0.265 RESID 42 (S): CA 61.630 61.630 59.566 2.064 RESID 42 (S): CB 62.790 62.790 62.800 -0.010 RESID 42 (S): H 6.940 6.940 8.131 -1.191 RESID 43 (G): N 114.580 114.580 110.424 4.156 RESID 43 (G): CA 46.780 46.780 45.690 1.090 RESID 43 (G): H 9.250 9.250 8.191 1.059 RESID 44 (F): N 124.560 124.560 117.750 6.810 RESID 44 (F): HA 4.590 4.590 4.440 0.150 RESID 44 (F): CA 57.480 57.480 59.273 -1.793 RESID 44 (F): CB 35.950 35.950 37.748 -1.798 RESID 44 (F): H 8.320 8.320 6.459 1.861 RESID 45 (L): N 116.140 116.140 119.802 -3.662 RESID 45 (L): HA 4.170 4.170 4.074 0.096 RESID 45 (L): CA 57.370 57.370 57.549 -0.179 RESID 45 (L): CB 41.250 41.250 40.787 0.463 RESID 45 (L): H 8.650 8.650 8.028 0.622 RESID 46 (D): N 119.960 119.960 115.797 4.163 RESID 46 (D): HA 4.710 4.710 4.594 0.116 RESID 46 (D): CA 55.640 55.640 54.628 1.012 RESID 46 (D): CB 41.520 41.520 41.308 0.212 RESID 46 (D): H 7.730 7.730 7.598 0.132 RESID 47 (A): N 124.260 124.260 121.890 2.370 RESID 47 (A): HA 4.620 4.620 4.593 0.027 RESID 47 (A): CA 50.510 50.510 52.264 -1.754 RESID 47 (A): CB 18.850 18.850 20.088 -1.238 RESID 47 (A): H 7.740 7.740 7.676 0.064 RESID 48 (Q): N 117.380 117.380 123.158 -5.778 RESID 48 (Q): HA 4.090 4.090 4.403 -0.313 RESID 48 (Q): CA 57.370 57.370 55.585 1.785 RESID 48 (Q): CB 30.470 30.470 29.835 0.635 RESID 48 (Q): H 7.650 7.650 8.244 -0.594 RESID 49 (K): N 121.400 121.400 122.985 -1.585 RESID 49 (K): HA 4.130 4.130 4.238 -0.108 RESID 49 (K): CA 56.240 56.240 56.288 -0.048 RESID 49 (K): CB 30.920 30.920 33.127 -2.207 RESID 49 (K): H 8.000 8.000 8.343 -0.343 RESID 50 (D): N 119.180 119.180 123.443 -4.263 RESID 50 (D): HA 4.660 4.660 4.906 -0.246 RESID 50 (D): CA 51.600 51.600 54.084 -2.484 RESID 50 (D): CB 39.860 39.860 39.722 0.138 RESID 50 (D): H 7.500 7.500 8.154 -0.654 RESID 51 (V): N 122.100 122.100 125.142 -3.042 RESID 51 (V): HA 3.860 3.860 3.651 0.209 RESID 51 (V): CA 64.750 64.750 66.816 -2.066 RESID 51 (V): CB 31.970 31.970 31.735 0.235 RESID 51 (V): H 7.670 7.670 8.393 -0.723 RESID 52 (D): N 119.490 119.490 119.476 0.014 RESID 52 (D): HA 4.350 4.350 4.346 0.004 RESID 52 (D): CA 57.160 57.160 57.405 -0.245 RESID 52 (D): CB 40.600 40.600 40.396 0.204 RESID 52 (D): H 8.130 8.130 8.536 -0.406 RESID 53 (A): N 122.220 122.220 122.091 0.129 RESID 53 (A): HA 4.020 4.020 4.270 -0.250 RESID 53 (A): CA 54.560 54.560 54.859 -0.299 RESID 53 (A): CB 18.740 18.740 18.894 -0.154 RESID 53 (A): H 7.540 7.540 7.636 -0.096 RESID 54 (V): N 118.080 118.080 119.103 -1.023 RESID 54 (V): HA 3.350 3.350 3.568 -0.218 RESID 54 (V): CA 66.580 66.580 66.908 -0.328 RESID 54 (V): CB 31.720 31.720 31.022 0.698 RESID 54 (V): H 7.310 7.310 8.463 -1.153 RESID 55 (D): N 119.630 119.630 119.676 -0.046 RESID 55 (D): HA 4.280 4.280 4.472 -0.192 RESID 55 (D): CA 57.380 57.380 57.557 -0.177 RESID 55 (D): CB 40.910 40.910 41.089 -0.179 RESID 55 (D): H 8.530 8.530 8.768 -0.238 RESID 56 (K): N 118.060 118.060 120.045 -1.985 RESID 56 (K): HA 3.930 3.930 4.089 -0.159 RESID 56 (K): CA 59.820 59.820 59.437 0.383 RESID 56 (K): CB 32.500 32.500 32.745 -0.245 RESID 56 (K): H 7.950 7.950 7.479 0.471 RESID 57 (V): N 119.310 119.310 120.379 -1.069 RESID 57 (V): HA 3.720 3.720 3.840 -0.119 RESID 57 (V): CA 66.060 66.060 64.995 1.065 RESID 57 (V): CB 32.090 32.090 32.013 0.077 RESID 57 (V): H 7.280 7.280 8.465 -1.185 RESID 58 (M): N 115.980 115.980 118.875 -2.895 RESID 58 (M): HA 4.090 4.090 4.143 -0.053 RESID 58 (M): CA 57.370 57.370 58.673 -1.303 RESID 58 (M): CB 31.310 31.310 31.943 -0.633 RESID 58 (M): H 8.360 8.360 7.924 0.436 RESID 59 (K): N 118.900 118.900 116.299 2.601 RESID 59 (K): HA 4.070 4.070 4.127 -0.057 RESID 59 (K): CA 59.270 59.270 59.088 0.182 RESID 59 (K): CB 32.510 32.510 31.683 0.826 RESID 59 (K): H 8.620 8.620 7.732 0.888 RESID 60 (E): N 119.830 119.830 120.427 -0.597 RESID 60 (E): HA 4.070 4.070 4.184 -0.114 RESID 60 (E): CA 59.270 59.270 58.473 0.797 RESID 60 (E): CB 28.660 28.660 30.269 -1.609 RESID 60 (E): H 7.430 7.430 7.544 -0.114 RESID 61 (L): N 116.920 116.920 121.886 -4.966 RESID 61 (L): HA 3.950 3.950 4.186 -0.236 RESID 61 (L): CA 57.270 57.270 57.767 -0.497 RESID 61 (L): CB 40.550 40.550 41.548 -0.998 RESID 61 (L): H 7.580 7.580 8.306 -0.726 RESID 62 (D): N 116.060 116.060 117.947 -1.887 RESID 62 (D): HA 4.460 4.460 4.333 0.127 RESID 62 (D): CA 56.160 56.160 57.113 -0.953 RESID 62 (D): CB 41.640 41.640 40.432 1.208 RESID 62 (D): H 7.610 7.610 8.185 -0.575 RESID 63 (E): N 118.870 118.870 116.970 1.900 RESID 63 (E): HA 4.100 4.100 4.428 -0.328 RESID 63 (E): CA 58.040 58.040 57.571 0.469 RESID 63 (E): CB 30.050 30.050 30.035 0.015 RESID 63 (E): H 8.120 8.120 7.841 0.279 RESID 64 (N): N 117.720 117.720 119.252 -1.532 RESID 64 (N): HA 5.160 5.160 4.766 0.394 RESID 64 (N): CA 51.930 51.930 54.264 -2.334 RESID 64 (N): CB 38.650 38.650 38.692 -0.042 RESID 64 (N): H 7.720 7.720 7.981 -0.261 RESID 65 (G): N 107.110 107.110 109.498 -2.388 RESID 65 (G): CA 47.910 47.910 46.884 1.026 RESID 65 (G): H 7.750 7.750 8.730 -0.980 RESID 66 (D): N 115.600 115.600 121.825 -6.225 RESID 66 (D): HA 4.840 4.840 4.768 0.072 RESID 66 (D): CA 54.050 54.050 53.816 0.234 RESID 66 (D): CB 40.600 40.600 41.513 -0.913 RESID 66 (D): H 8.320 8.320 7.540 0.780 RESID 67 (G): N 109.220 109.220 108.300 0.920 RESID 67 (G): CA 44.810 44.810 44.603 0.207 RESID 67 (G): H 8.260 8.260 7.986 0.274 RESID 68 (E): N 117.450 117.450 119.673 -2.223 RESID 68 (E): HA 5.250 5.250 4.962 0.288 RESID 68 (E): CA 54.970 54.970 55.453 -0.483 RESID 68 (E): CB 33.920 33.920 32.352 1.568 RESID 68 (E): H 8.500 8.500 8.391 0.109 RESID 69 (V): N 115.390 115.390 115.957 -0.567 RESID 69 (V): HA 4.970 4.970 4.749 0.221 RESID 69 (V): CA 59.130 59.130 59.319 -0.188 RESID 69 (V): CB 35.090 35.090 34.491 0.599 RESID 69 (V): H 9.190 9.190 9.191 -0.001 RESID 70 (D): N 120.970 120.970 117.892 3.078 RESID 70 (D): HA 5.570 5.570 5.317 0.253 RESID 70 (D): CA 51.040 51.040 52.754 -1.714 RESID 70 (D): CB 42.740 42.740 43.134 -0.394 RESID 70 (D): H 8.300 8.300 8.181 0.119 RESID 71 (F): N 119.360 119.360 120.781 -1.421 RESID 71 (F): HA 3.480 3.480 3.129 0.351 RESID 71 (F): CA 61.500 61.500 62.383 -0.883 RESID 71 (F): CB 40.600 40.600 39.656 0.944 RESID 71 (F): H 9.520 9.520 8.945 0.575 RESID 72 (Q): N 116.880 116.880 119.218 -2.338 RESID 72 (Q): HA 3.420 3.420 3.834 -0.414 RESID 72 (Q): CA 60.780 60.780 59.326 1.454 RESID 72 (Q): CB 28.980 28.980 28.321 0.659 RESID 72 (Q): H 8.180 8.180 8.580 -0.400 RESID 73 (E): N 119.720 119.720 118.919 0.801 RESID 73 (E): HA 3.990 3.990 4.009 -0.019 RESID 73 (E): CA 59.190 59.190 58.630 0.560 RESID 73 (E): CB 30.470 30.470 29.291 1.179 RESID 73 (E): H 8.250 8.250 8.528 -0.278 RESID 74 (Y): N 122.440 122.440 121.790 0.650 RESID 74 (Y): HA 4.340 4.340 4.096 0.244 RESID 74 (Y): CA 60.270 60.270 61.031 -0.761 RESID 74 (Y): CB 36.820 36.820 37.996 -1.176 RESID 74 (Y): H 8.250 8.250 8.244 0.006 RESID 75 (V): N 120.220 120.220 117.736 2.484 RESID 75 (V): HA 2.660 2.660 3.266 -0.606 RESID 75 (V): CA 66.980 66.980 65.882 1.098 RESID 75 (V): CB 30.480 30.480 31.459 -0.979 RESID 75 (V): H 8.010 8.010 7.577 0.433 RESID 76 (V): N 119.350 119.350 120.487 -1.137 RESID 76 (V): HA 3.350 3.350 3.675 -0.325 RESID 76 (V): CA 66.610 66.610 65.641 0.969 RESID 76 (V): CB 31.710 31.710 32.047 -0.338 RESID 76 (V): H 7.540 7.540 7.900 -0.360 RESID 77 (L): N 121.420 121.420 120.834 0.586 RESID 77 (L): HA 4.180 4.180 3.836 0.344 RESID 77 (L): CA 58.260 58.260 58.480 -0.221 RESID 77 (L): CB 41.950 41.950 41.447 0.503 RESID 77 (L): H 7.760 7.760 8.427 -0.667 RESID 78 (V): N 119.530 119.530 114.709 4.821 RESID 78 (V): HA 3.440 3.440 3.773 -0.333 RESID 78 (V): CA 67.230 67.230 65.075 2.155 RESID 78 (V): CB 31.410 31.410 30.577 0.833 RESID 78 (V): H 8.370 8.370 7.136 1.234 RESID 79 (A): N 125.030 125.030 122.893 2.137 RESID 79 (A): HA 4.030 4.030 4.159 -0.129 RESID 79 (A): CA 56.070 56.070 54.102 1.968 RESID 79 (A): CB 18.020 18.020 18.434 -0.414 RESID 79 (A): H 9.070 9.070 7.100 1.970 RESID 80 (A): N 122.060 122.060 121.567 0.493 RESID 80 (A): HA 3.990 3.990 3.880 0.110 RESID 80 (A): CA 55.380 55.380 55.008 0.372 RESID 80 (A): CB 17.560 17.560 18.169 -0.609 RESID 80 (A): H 8.350 8.350 8.538 -0.188 RESID 81 (L): N 117.650 117.650 114.946 2.704 RESID 81 (L): HA 4.050 4.050 3.615 0.435 RESID 81 (L): CA 57.690 57.690 56.839 0.851 RESID 81 (L): CB 41.830 41.830 40.190 1.640 RESID 81 (L): H 8.060 8.060 7.201 0.859 RESID 82 (T): N 117.560 117.560 115.400 2.160 RESID 82 (T): HA 3.680 3.680 4.135 -0.455 RESID 82 (T): CA 68.820 68.820 66.937 1.883 RESID 82 (T): CB 67.570 67.570 68.688 -1.118 RESID 82 (T): H 8.320 8.320 6.973 1.347 RESID 83 (V): N 121.390 121.390 118.170 3.220 RESID 83 (V): HA 3.090 3.090 3.949 -0.859 RESID 83 (V): CA 65.120 65.120 65.372 -0.252 RESID 83 (V): CB 30.880 30.880 29.785 1.095 RESID 83 (V): H 8.000 8.000 7.870 0.130 RESID 84 (A): N 116.970 116.970 121.767 -4.797 RESID 84 (A): HA 4.580 4.580 4.077 0.503 RESID 84 (A): CA 53.640 53.640 55.165 -1.525 RESID 84 (A): CB 20.820 20.820 18.305 2.515 RESID 84 (A): H 7.100 7.100 7.609 -0.509 RESID 85 (C): N 112.170 112.170 114.600 -2.430 RESID 85 (C): HA 4.540 4.540 4.676 -0.136 RESID 85 (C): CA 60.330 60.330 58.931 1.399 RESID 85 (C): CB 32.390 32.390 27.758 4.632 RESID 85 (C): H 7.360 7.360 7.844 -0.484 RESID 86 (N): N 118.980 118.980 120.183 -1.203 RESID 86 (N): HA 4.480 4.480 4.684 -0.204 RESID 86 (N): CA 54.750 54.750 56.075 -1.325 RESID 86 (N): CB 42.110 42.110 39.161 2.949 RESID 86 (N): H 8.440 8.440 8.438 0.002 RESID 87 (N): N 124.820 124.820 119.585 5.235 RESID 87 (N): HA 4.350 4.350 4.289 0.061 RESID 87 (N): CA 56.490 56.490 55.322 1.168 RESID 87 (N): CB 38.330 38.330 37.421 0.909 RESID 87 (N): H 9.210 9.210 7.513 1.697 RESID 88 (F): N 120.560 120.560 120.829 -0.269 RESID 88 (F): HA 4.110 4.110 2.996 1.114 RESID 88 (F): CA 60.480 60.480 60.158 0.322 RESID 88 (F): CB 39.460 39.460 38.695 0.765 RESID 88 (F): H 8.690 8.690 7.384 1.306 RESID 89 (F): N 112.650 112.650 115.757 -3.107 RESID 89 (F): HA 3.760 3.760 4.316 -0.556 RESID 89 (F): CA 59.000 59.000 57.953 1.047 RESID 89 (F): CB 39.020 39.020 37.939 1.081 RESID 89 (F): H 7.440 7.440 7.858 -0.418 RESID 90 (W): N 118.650 118.650 117.709 0.941 RESID 90 (W): HA 4.590 4.590 4.392 0.198 RESID 90 (W): CA 56.300 56.300 55.919 0.382 RESID 90 (W): CB 31.450 31.450 27.324 4.126 RESID 90 (W): H 7.360 7.360 7.158 0.202 RESID 91 (E): N 121.410 121.410 120.007 1.403 RESID 91 (E): HA 4.350 4.350 4.122 0.228 RESID 91 (E): CA 56.490 56.490 56.941 -0.451 RESID 91 (E): CB 30.470 30.470 29.849 0.621 RESID 91 (E): H 7.820 7.820 8.139 -0.319 RESID 92 (N): N 120.680 120.680 121.365 -0.685 RESID 92 (N): HA 4.730 4.730 4.715 0.015 RESID 92 (N): CA 52.820 52.820 53.382 -0.562 RESID 92 (N): CB 39.010 39.010 38.867 0.143 RESID 92 (N): H 8.590 8.590 8.599 -0.009 N HA C CA CB H RESID 3 (E): 1.035 0.054 ----- 1.206 -0.732 0.526 RESID 4 (L): 4.161 -0.138 ----- 0.142 1.187 1.056 RESID 5 (E): -0.798 -0.840 ----- 0.441 0.232 -0.894 RESID 6 (T): 0.627 -0.096 ----- 0.874 0.453 0.831 RESID 7 (A): 0.417 0.192 ----- 0.572 -0.255 0.986 RESID 8 (M): -0.833 0.708 ----- -2.360 -3.063 0.554 RESID 9 (E): 2.586 0.142 ----- 1.015 -0.055 0.857 RESID 10 (T): 5.355 -0.010 ----- 1.602 -0.946 0.724 RESID 11 (L): 1.094 -0.239 ----- 2.637 1.075 0.689 RESID 12 (I): 2.955 -0.550 ----- 1.135 0.689 0.551 RESID 13 (N): 0.613 -0.120 ----- 0.188 0.251 0.416 RESID 14 (V): 3.473 -0.079 ----- 1.373 -0.854 1.431 RESID 15 (F): 0.397 -0.181 ----- 1.389 0.328 -0.512 RESID 16 (H): 1.967 0.891 ----- -2.144 -0.240 0.873 RESID 17 (A): -2.334 -0.159 ----- -0.051 -1.095 0.639 RESID 18 (H): -1.257 -0.411 ----- 1.432 0.953 -0.470 RESID 19 (S): ----- -0.061 ----- 2.465 -2.994 ----- RESID 20 (G): -4.930 ----- ----- -0.294 ----- -0.422 RESID 21 (K): -1.088 -0.065 ----- 0.179 0.427 -0.324 RESID 22 (E): -1.140 0.260 ----- -2.275 1.054 -0.503 RESID 23 (G): 2.287 ----- ----- 1.066 ----- -0.246 RESID 24 (D): 0.940 -0.370 ----- 0.633 0.548 0.129 RESID 25 (K): 1.635 0.201 ----- -1.040 -0.226 -0.271 RESID 26 (Y): 1.534 0.492 ----- -0.584 -0.453 0.706 RESID 27 (K): 0.018 -0.065 ----- -0.460 0.507 -0.077 RESID 28 (L): 0.946 0.099 ----- -1.470 0.350 -0.075 RESID 29 (S): 4.219 -0.019 ----- -0.688 -0.326 0.390 RESID 30 (K): 1.868 -0.258 ----- 1.521 -1.060 0.457 RESID 31 (K): 1.126 0.235 ----- -0.234 0.851 0.962 RESID 32 (E): 1.674 0.089 ----- -1.315 -0.456 -0.209 RESID 33 (L): 2.973 0.024 ----- -0.136 -1.301 1.474 RESID 34 (K): 0.731 -0.407 ----- 1.411 -0.794 0.239 RESID 35 (E): -2.404 -0.338 ----- 0.188 -0.766 -0.751 RESID 36 (L): 5.597 -0.465 ----- 1.212 0.887 0.898 RESID 37 (L): 1.334 -0.527 ----- 0.691 -0.965 0.510 RESID 38 (Q): -3.007 -0.488 ----- 1.069 0.256 0.170 RESID 39 (T): -1.981 -0.136 ----- 1.829 0.174 0.036 RESID 40 (E): -1.459 0.300 ----- -0.367 -1.673 0.845 RESID 41 (L): 0.971 0.548 ----- -1.920 -1.841 0.240 RESID 42 (S): -5.355 -0.265 ----- 2.064 -0.010 -1.191 RESID 43 (G): 4.156 ----- ----- 1.090 ----- 1.059 RESID 44 (F): 6.810 0.150 ----- -1.793 -1.798 1.861 RESID 45 (L): -3.662 0.096 ----- -0.179 0.463 0.622 RESID 46 (D): 4.163 0.116 ----- 1.012 0.212 0.132 RESID 47 (A): 2.370 0.027 ----- -1.754 -1.238 0.064 RESID 48 (Q): -5.778 -0.313 ----- 1.785 0.635 -0.594 RESID 49 (K): -1.585 -0.108 ----- -0.048 -2.207 -0.343 RESID 50 (D): -4.263 -0.246 ----- -2.484 0.138 -0.654 RESID 51 (V): -3.042 0.209 ----- -2.066 0.235 -0.723 RESID 52 (D): 0.014 0.004 ----- -0.245 0.204 -0.406 RESID 53 (A): 0.129 -0.250 ----- -0.299 -0.154 -0.096 RESID 54 (V): -1.023 -0.218 ----- -0.328 0.698 -1.153 RESID 55 (D): -0.046 -0.192 ----- -0.177 -0.179 -0.238 RESID 56 (K): -1.985 -0.159 ----- 0.383 -0.245 0.471 RESID 57 (V): -1.069 -0.119 ----- 1.065 0.077 -1.185 RESID 58 (M): -2.895 -0.053 ----- -1.303 -0.633 0.436 RESID 59 (K): 2.601 -0.057 ----- 0.182 0.826 0.888 RESID 60 (E): -0.597 -0.114 ----- 0.797 -1.609 -0.114 RESID 61 (L): -4.966 -0.236 ----- -0.497 -0.998 -0.726 RESID 62 (D): -1.887 0.127 ----- -0.953 1.208 -0.575 RESID 63 (E): 1.900 -0.328 ----- 0.469 0.015 0.279 RESID 64 (N): -1.532 0.394 ----- -2.334 -0.042 -0.261 RESID 65 (G): -2.388 ----- ----- 1.026 ----- -0.980 RESID 66 (D): -6.225 0.072 ----- 0.234 -0.913 0.780 RESID 67 (G): 0.920 ----- ----- 0.207 ----- 0.274 RESID 68 (E): -2.223 0.288 ----- -0.483 1.568 0.109 RESID 69 (V): -0.567 0.221 ----- -0.188 0.599 -0.001 RESID 70 (D): 3.078 0.253 ----- -1.714 -0.394 0.119 RESID 71 (F): -1.421 0.351 ----- -0.883 0.944 0.575 RESID 72 (Q): -2.338 -0.414 ----- 1.454 0.659 -0.400 RESID 73 (E): 0.801 -0.019 ----- 0.560 1.179 -0.278 RESID 74 (Y): 0.650 0.244 ----- -0.761 -1.176 0.006 RESID 75 (V): 2.484 -0.606 ----- 1.098 -0.979 0.433 RESID 76 (V): -1.137 -0.325 ----- 0.969 -0.338 -0.360 RESID 77 (L): 0.586 0.344 ----- -0.221 0.503 -0.667 RESID 78 (V): 4.821 -0.333 ----- 2.155 0.833 1.234 RESID 79 (A): 2.137 -0.129 ----- 1.968 -0.414 1.970 RESID 80 (A): 0.493 0.110 ----- 0.372 -0.609 -0.188 RESID 81 (L): 2.704 0.435 ----- 0.851 1.640 0.859 RESID 82 (T): 2.160 -0.455 ----- 1.883 -1.118 1.347 RESID 83 (V): 3.220 -0.859 ----- -0.252 1.095 0.130 RESID 84 (A): -4.797 0.503 ----- -1.525 2.515 -0.509 RESID 85 (C): -2.430 -0.136 ----- 1.399 4.632 -0.484 RESID 86 (N): -1.203 -0.204 ----- -1.325 2.949 0.002 RESID 87 (N): 5.235 0.061 ----- 1.168 0.909 1.697 RESID 88 (F): -0.269 1.114 ----- 0.322 0.765 1.306 RESID 89 (F): -3.107 -0.556 ----- 1.047 1.081 -0.418 RESID 90 (W): 0.941 0.198 ----- 0.382 4.126 0.202 RESID 91 (E): 1.403 0.228 ----- -0.451 0.621 -0.319 RESID 92 (N): -0.685 0.015 ----- -0.562 0.143 -0.009 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 90 Average Difference: -0.202 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 96 Average Difference: 0.004 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 91 Average Difference: -0.149 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 86 Average Difference: -0.081 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 90 Average Difference: -0.194 +/- 0.706 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.476 2.224 RESID 2 (S): HA 4.680 4.680 4.503 0.177 RESID 2 (S): CA 57.280 57.280 57.698 -0.418 RESID 2 (S): CB 65.190 65.190 64.510 0.680 RESID 2 (S): H 9.250 9.250 7.856 1.394 RESID 3 (E): N 122.910 122.910 121.730 1.180 RESID 3 (E): HA 4.110 4.110 4.103 0.007 RESID 3 (E): CA 60.480 60.480 59.112 1.368 RESID 3 (E): CB 29.010 29.010 29.748 -0.738 RESID 3 (E): H 9.250 9.250 8.775 0.475 RESID 4 (L): N 121.150 121.150 117.670 3.480 RESID 4 (L): HA 4.050 4.050 4.130 -0.080 RESID 4 (L): CA 57.690 57.690 57.577 0.113 RESID 4 (L): CB 42.150 42.150 41.041 1.109 RESID 4 (L): H 8.940 8.940 7.892 1.048 RESID 5 (E): N 118.630 118.630 119.222 -0.592 RESID 5 (E): HA 3.240 3.240 3.996 -0.756 RESID 5 (E): CA 59.710 59.710 59.552 0.158 RESID 5 (E): CB 28.970 28.970 29.336 -0.366 RESID 5 (E): H 7.840 7.840 8.700 -0.860 RESID 6 (T): N 116.040 116.040 115.118 0.922 RESID 6 (T): HA 4.000 4.000 4.052 -0.052 RESID 6 (T): CA 66.620 66.620 65.356 1.264 RESID 6 (T): CB 68.650 68.650 68.339 0.311 RESID 6 (T): H 8.430 8.430 7.758 0.672 RESID 7 (A): N 125.730 125.730 124.934 0.796 RESID 7 (A): HA 4.270 4.270 4.085 0.185 RESID 7 (A): CA 55.590 55.590 55.015 0.575 RESID 7 (A): CB 18.150 18.150 18.443 -0.293 RESID 7 (A): H 8.290 8.290 7.702 0.588 RESID 8 (M): N 115.120 115.120 116.392 -1.272 RESID 8 (M): HA 4.870 4.870 4.136 0.734 RESID 8 (M): CA 56.540 56.540 58.933 -2.393 RESID 8 (M): CB 28.950 28.950 31.853 -2.903 RESID 8 (M): H 8.100 8.100 7.564 0.536 RESID 9 (E): N 120.560 120.560 118.482 2.078 RESID 9 (E): HA 4.110 4.110 4.015 0.095 RESID 9 (E): CA 60.480 60.480 59.505 0.975 RESID 9 (E): CB 28.840 28.840 28.901 -0.061 RESID 9 (E): H 8.710 8.710 8.069 0.641 RESID 10 (T): N 118.800 118.800 113.277 5.523 RESID 10 (T): HA 4.120 4.120 4.168 -0.048 RESID 10 (T): CA 67.230 67.230 65.311 1.919 RESID 10 (T): CB 67.570 67.570 68.595 -1.025 RESID 10 (T): H 8.470 8.470 7.916 0.554 RESID 11 (L): N 121.860 121.860 121.344 0.516 RESID 11 (L): HA 4.110 4.110 4.290 -0.180 RESID 11 (L): CA 60.480 60.480 57.753 2.727 RESID 11 (L): CB 41.940 41.940 40.601 1.339 RESID 11 (L): H 8.340 8.340 7.718 0.622 RESID 12 (I): N 121.270 121.270 117.296 3.974 RESID 12 (I): HA 3.550 3.550 4.154 -0.604 RESID 12 (I): CA 66.160 66.160 64.680 1.480 RESID 12 (I): CB 38.400 38.400 38.028 0.372 RESID 12 (I): H 8.480 8.480 7.824 0.656 RESID 13 (N): N 120.510 120.510 120.344 0.166 RESID 13 (N): HA 4.350 4.350 4.508 -0.158 RESID 13 (N): CA 56.490 56.490 56.358 0.132 RESID 13 (N): CB 37.940 37.940 37.682 0.258 RESID 13 (N): H 8.690 8.690 8.500 0.190 RESID 14 (V): N 121.990 121.990 118.883 3.107 RESID 14 (V): HA 3.870 3.870 4.013 -0.143 RESID 14 (V): CA 66.550 66.550 63.697 2.853 RESID 14 (V): CB 31.710 31.710 32.009 -0.299 RESID 14 (V): H 8.880 8.880 7.453 1.427 RESID 15 (F): N 120.470 120.470 121.239 -0.769 RESID 15 (F): HA 3.570 3.570 3.715 -0.145 RESID 15 (F): CA 62.480 62.480 61.050 1.430 RESID 15 (F): CB 39.500 39.500 39.096 0.404 RESID 15 (F): H 7.480 7.480 7.759 -0.279 RESID 16 (H): N 118.280 118.280 118.098 0.182 RESID 16 (H): HA 5.250 5.250 4.380 0.870 RESID 16 (H): CA 54.970 54.970 57.097 -2.127 RESID 16 (H): CB 30.130 30.130 29.813 0.317 RESID 16 (H): H 9.270 9.270 8.617 0.653 RESID 17 (A): N 121.080 121.080 122.132 -1.052 RESID 17 (A): HA 3.840 3.840 3.998 -0.158 RESID 17 (A): CA 54.440 54.440 54.000 0.440 RESID 17 (A): CB 17.600 17.600 19.229 -1.629 RESID 17 (A): H 8.160 8.160 7.426 0.734 RESID 18 (H): N 112.570 112.570 113.584 -1.014 RESID 18 (H): HA 4.350 4.350 4.546 -0.196 RESID 18 (H): CA 56.490 56.490 55.131 1.359 RESID 18 (H): CB 30.990 30.990 30.543 0.447 RESID 18 (H): H 7.410 7.410 7.621 -0.211 RESID 19 (S): HA 4.110 4.110 4.307 -0.197 RESID 19 (S): CA 60.480 60.480 58.626 1.854 RESID 19 (S): CB 61.800 61.800 63.206 -1.406 RESID 20 (G): N 106.720 106.720 113.174 -6.454 RESID 20 (G): CA 45.240 45.240 45.683 -0.443 RESID 20 (G): H 8.260 8.260 8.544 -0.284 RESID 21 (K): N 120.240 120.240 121.064 -0.824 RESID 21 (K): HA 3.990 3.990 4.120 -0.130 RESID 21 (K): CA 58.460 58.460 58.209 0.251 RESID 21 (K): CB 32.500 32.500 32.216 0.284 RESID 21 (K): H 7.640 7.640 8.088 -0.448 RESID 22 (E): N 117.060 117.060 118.128 -1.068 RESID 22 (E): HA 4.430 4.430 4.137 0.293 RESID 22 (E): CA 55.380 55.380 57.813 -2.433 RESID 22 (E): CB 31.040 31.040 29.710 1.330 RESID 22 (E): H 7.840 7.840 8.404 -0.564 RESID 23 (G): N 107.770 107.770 106.606 1.164 RESID 23 (G): CA 45.830 45.830 44.710 1.120 RESID 23 (G): H 8.100 8.100 8.227 -0.127 RESID 24 (D): N 122.990 122.990 121.258 1.732 RESID 24 (D): HA 4.580 4.580 4.883 -0.303 RESID 24 (D): CA 53.610 53.610 53.031 0.579 RESID 24 (D): CB 42.360 42.360 41.796 0.564 RESID 24 (D): H 8.190 8.190 8.240 -0.050 RESID 25 (K): N 124.920 124.920 120.924 3.996 RESID 25 (K): HA 4.090 4.090 4.123 -0.033 RESID 25 (K): CA 57.370 57.370 57.636 -0.266 RESID 25 (K): CB 32.010 32.010 32.583 -0.573 RESID 25 (K): H 8.440 8.440 8.448 -0.008 RESID 26 (Y): N 117.220 117.220 115.092 2.128 RESID 26 (Y): HA 5.120 5.120 4.728 0.392 RESID 26 (Y): CA 57.380 57.380 56.625 0.755 RESID 26 (Y): CB 37.700 37.700 37.742 -0.042 RESID 26 (Y): H 8.490 8.490 7.923 0.567 RESID 27 (K): N 118.300 118.300 118.626 -0.326 RESID 27 (K): HA 5.490 5.490 5.506 -0.016 RESID 27 (K): CA 53.820 53.820 54.330 -0.510 RESID 27 (K): CB 37.460 37.460 36.804 0.656 RESID 27 (K): H 7.870 7.870 7.434 0.436 RESID 28 (L): N 121.380 121.380 121.262 0.118 RESID 28 (L): HA 4.730 4.730 4.635 0.095 RESID 28 (L): CA 52.820 52.820 54.005 -1.185 RESID 28 (L): CB 46.370 46.370 45.721 0.649 RESID 28 (L): H 8.830 8.830 9.104 -0.274 RESID 29 (S): N 120.620 120.620 116.312 4.308 RESID 29 (S): HA 5.030 5.030 4.977 0.053 RESID 29 (S): CA 57.890 57.890 57.865 0.025 RESID 29 (S): CB 64.270 64.270 64.519 -0.249 RESID 29 (S): H 8.940 8.940 8.577 0.363 RESID 30 (K): N 124.430 124.430 122.767 1.663 RESID 30 (K): HA 3.870 3.870 4.163 -0.293 RESID 30 (K): CA 61.630 61.630 59.972 1.658 RESID 30 (K): CB 31.710 31.710 32.754 -1.044 RESID 30 (K): H 8.820 8.820 8.137 0.683 RESID 31 (K): N 120.230 120.230 118.825 1.405 RESID 31 (K): HA 4.170 4.170 3.926 0.244 RESID 31 (K): CA 59.340 59.340 59.277 0.063 RESID 31 (K): CB 32.500 32.500 31.830 0.670 RESID 31 (K): H 8.730 8.730 7.662 1.067 RESID 32 (E): N 121.570 121.570 119.724 1.846 RESID 32 (E): HA 4.100 4.100 4.114 -0.014 RESID 32 (E): CA 58.040 58.040 59.147 -1.107 RESID 32 (E): CB 28.670 28.670 29.201 -0.531 RESID 32 (E): H 7.780 7.780 7.775 0.005 RESID 33 (L): N 121.620 121.620 119.511 2.109 RESID 33 (L): HA 4.000 4.000 3.929 0.071 RESID 33 (L): CA 57.290 57.290 57.566 -0.276 RESID 33 (L): CB 40.500 40.500 41.750 -1.250 RESID 33 (L): H 8.910 8.910 7.725 1.185 RESID 34 (K): N 120.460 120.460 119.400 1.060 RESID 34 (K): HA 3.620 3.620 4.020 -0.400 RESID 34 (K): CA 60.940 60.940 59.514 1.426 RESID 34 (K): CB 31.410 31.410 32.234 -0.825 RESID 34 (K): H 8.440 8.440 8.181 0.259 RESID 35 (E): N 117.190 117.190 119.583 -2.393 RESID 35 (E): HA 4.070 4.070 4.436 -0.366 RESID 35 (E): CA 59.270 59.270 59.034 0.236 RESID 35 (E): CB 29.030 29.030 29.846 -0.817 RESID 35 (E): H 7.200 7.200 7.781 -0.581 RESID 36 (L): N 122.760 122.760 118.473 4.287 RESID 36 (L): HA 3.760 3.760 4.223 -0.463 RESID 36 (L): CA 59.000 59.000 57.835 1.165 RESID 36 (L): CB 42.280 42.280 41.253 1.027 RESID 36 (L): H 8.310 8.310 7.711 0.599 RESID 37 (L): N 120.220 120.220 118.743 1.477 RESID 37 (L): HA 3.680 3.680 4.295 -0.615 RESID 37 (L): CA 58.320 58.320 57.394 0.926 RESID 37 (L): CB 41.520 41.520 42.502 -0.982 RESID 37 (L): H 8.820 8.820 8.167 0.653 RESID 38 (Q): N 113.470 113.470 116.825 -3.355 RESID 38 (Q): HA 3.760 3.760 4.183 -0.423 RESID 38 (Q): CA 59.000 59.000 58.137 0.863 RESID 38 (Q): CB 28.860 28.860 28.439 0.421 RESID 38 (Q): H 8.110 8.110 7.974 0.136 RESID 39 (T): N 109.960 109.960 113.042 -3.082 RESID 39 (T): HA 4.290 4.290 4.363 -0.073 RESID 39 (T): CA 64.560 64.560 63.703 0.856 RESID 39 (T): CB 69.750 69.750 69.310 0.440 RESID 39 (T): H 7.720 7.720 7.610 0.110 RESID 40 (E): N 118.420 118.420 119.125 -0.705 RESID 40 (E): HA 4.720 4.720 4.387 0.333 RESID 40 (E): CA 56.790 56.790 56.639 0.151 RESID 40 (E): CB 30.200 30.200 31.939 -1.739 RESID 40 (E): H 9.020 9.020 7.883 1.137 RESID 41 (L): N 119.120 119.120 120.723 -1.603 RESID 41 (L): HA 5.130 5.130 4.571 0.559 RESID 41 (L): CA 53.160 53.160 53.604 -0.444 RESID 41 (L): CB 42.040 42.040 42.712 -0.672 RESID 41 (L): H 7.760 7.760 7.703 0.057 RESID 42 (S): N 112.960 112.960 116.243 -3.283 RESID 42 (S): HA 3.870 3.870 4.401 -0.531 RESID 42 (S): CA 61.630 61.630 58.141 3.489 RESID 42 (S): CB 62.790 62.790 61.913 0.877 RESID 42 (S): H 6.940 6.940 8.205 -1.265 RESID 43 (G): N 114.580 114.580 112.755 1.825 RESID 43 (G): CA 46.780 46.780 45.914 0.866 RESID 43 (G): H 9.250 9.250 8.804 0.446 RESID 44 (F): N 124.560 124.560 118.911 5.649 RESID 44 (F): HA 4.590 4.590 4.452 0.138 RESID 44 (F): CA 57.480 57.480 59.368 -1.888 RESID 44 (F): CB 35.950 35.950 38.366 -2.416 RESID 44 (F): H 8.320 8.320 7.526 0.794 RESID 45 (L): N 116.140 116.140 120.014 -3.874 RESID 45 (L): HA 4.170 4.170 4.033 0.137 RESID 45 (L): CA 57.370 57.370 57.666 -0.296 RESID 45 (L): CB 41.250 41.250 40.798 0.452 RESID 45 (L): H 8.650 8.650 8.150 0.500 RESID 46 (D): N 119.960 119.960 115.847 4.113 RESID 46 (D): HA 4.710 4.710 4.543 0.167 RESID 46 (D): CA 55.640 55.640 55.002 0.638 RESID 46 (D): CB 41.520 41.520 41.113 0.407 RESID 46 (D): H 7.730 7.730 7.757 -0.027 RESID 47 (A): N 124.260 124.260 121.650 2.610 RESID 47 (A): HA 4.620 4.620 4.634 -0.014 RESID 47 (A): CA 50.510 50.510 52.018 -1.508 RESID 47 (A): CB 18.850 18.850 20.310 -1.460 RESID 47 (A): H 7.740 7.740 7.608 0.132 RESID 48 (Q): N 117.380 117.380 124.366 -6.986 RESID 48 (Q): HA 4.090 4.090 4.465 -0.375 RESID 48 (Q): CA 57.370 57.370 55.082 2.288 RESID 48 (Q): CB 30.470 30.470 30.025 0.445 RESID 48 (Q): H 7.650 7.650 8.402 -0.752 RESID 49 (K): N 121.400 121.400 122.862 -1.462 RESID 49 (K): HA 4.130 4.130 4.323 -0.193 RESID 49 (K): CA 56.240 56.240 56.576 -0.336 RESID 49 (K): CB 30.920 30.920 33.090 -2.170 RESID 49 (K): H 8.000 8.000 8.587 -0.587 RESID 50 (D): N 119.180 119.180 122.500 -3.320 RESID 50 (D): HA 4.660 4.660 4.871 -0.211 RESID 50 (D): CA 51.600 51.600 53.437 -1.837 RESID 50 (D): CB 39.860 39.860 39.109 0.751 RESID 50 (D): H 7.500 7.500 7.886 -0.386 RESID 51 (V): N 122.100 122.100 124.132 -2.032 RESID 51 (V): HA 3.860 3.860 3.585 0.275 RESID 51 (V): CA 64.750 64.750 66.212 -1.462 RESID 51 (V): CB 31.970 31.970 31.932 0.038 RESID 51 (V): H 7.670 7.670 8.612 -0.942 RESID 52 (D): N 119.490 119.490 119.691 -0.201 RESID 52 (D): HA 4.350 4.350 4.329 0.021 RESID 52 (D): CA 57.160 57.160 57.640 -0.480 RESID 52 (D): CB 40.600 40.600 40.054 0.545 RESID 52 (D): H 8.130 8.130 8.398 -0.268 RESID 53 (A): N 122.220 122.220 122.389 -0.169 RESID 53 (A): HA 4.020 4.020 4.199 -0.179 RESID 53 (A): CA 54.560 54.560 55.023 -0.463 RESID 53 (A): CB 18.740 18.740 18.522 0.218 RESID 53 (A): H 7.540 7.540 7.854 -0.314 RESID 54 (V): N 118.080 118.080 118.718 -0.638 RESID 54 (V): HA 3.350 3.350 3.582 -0.232 RESID 54 (V): CA 66.580 66.580 67.010 -0.430 RESID 54 (V): CB 31.720 31.720 30.923 0.797 RESID 54 (V): H 7.310 7.310 8.370 -1.060 RESID 55 (D): N 119.630 119.630 119.868 -0.238 RESID 55 (D): HA 4.280 4.280 4.460 -0.180 RESID 55 (D): CA 57.380 57.380 57.285 0.095 RESID 55 (D): CB 40.910 40.910 40.732 0.178 RESID 55 (D): H 8.530 8.530 8.783 -0.253 RESID 56 (K): N 118.060 118.060 119.942 -1.882 RESID 56 (K): HA 3.930 3.930 4.107 -0.177 RESID 56 (K): CA 59.820 59.820 59.483 0.337 RESID 56 (K): CB 32.500 32.500 32.713 -0.213 RESID 56 (K): H 7.950 7.950 7.655 0.295 RESID 57 (V): N 119.310 119.310 121.407 -2.097 RESID 57 (V): HA 3.720 3.720 3.985 -0.265 RESID 57 (V): CA 66.060 66.060 64.389 1.670 RESID 57 (V): CB 32.090 32.090 31.815 0.275 RESID 57 (V): H 7.280 7.280 8.114 -0.834 RESID 58 (M): N 115.980 115.980 118.923 -2.943 RESID 58 (M): HA 4.090 4.090 4.091 -0.001 RESID 58 (M): CA 57.370 57.370 58.952 -1.582 RESID 58 (M): CB 31.310 31.310 31.828 -0.518 RESID 58 (M): H 8.360 8.360 8.281 0.079 RESID 59 (K): N 118.900 118.900 117.246 1.654 RESID 59 (K): HA 4.070 4.070 4.088 -0.018 RESID 59 (K): CA 59.270 59.270 59.067 0.203 RESID 59 (K): CB 32.510 32.510 31.909 0.601 RESID 59 (K): H 8.620 8.620 7.820 0.800 RESID 60 (E): N 119.830 119.830 121.086 -1.256 RESID 60 (E): HA 4.070 4.070 4.141 -0.071 RESID 60 (E): CA 59.270 59.270 58.952 0.318 RESID 60 (E): CB 28.660 28.660 29.903 -1.243 RESID 60 (E): H 7.430 7.430 7.605 -0.175 RESID 61 (L): N 116.920 116.920 120.988 -4.068 RESID 61 (L): HA 3.950 3.950 4.114 -0.164 RESID 61 (L): CA 57.270 57.270 57.654 -0.384 RESID 61 (L): CB 40.550 40.550 41.280 -0.730 RESID 61 (L): H 7.580 7.580 8.505 -0.925 RESID 62 (D): N 116.060 116.060 118.581 -2.521 RESID 62 (D): HA 4.460 4.460 4.381 0.079 RESID 62 (D): CA 56.160 56.160 56.906 -0.746 RESID 62 (D): CB 41.640 41.640 41.039 0.601 RESID 62 (D): H 7.610 7.610 7.783 -0.173 RESID 63 (E): N 118.870 118.870 114.529 4.341 RESID 63 (E): HA 4.100 4.100 4.299 -0.199 RESID 63 (E): CA 58.040 58.040 57.862 0.178 RESID 63 (E): CB 30.050 30.050 30.000 0.050 RESID 63 (E): H 8.120 8.120 7.821 0.299 RESID 64 (N): N 117.720 117.720 119.190 -1.470 RESID 64 (N): HA 5.160 5.160 4.745 0.415 RESID 64 (N): CA 51.930 51.930 54.305 -2.375 RESID 64 (N): CB 38.650 38.650 38.497 0.153 RESID 64 (N): H 7.720 7.720 8.659 -0.939 RESID 65 (G): N 107.110 107.110 109.537 -2.427 RESID 65 (G): CA 47.910 47.910 46.713 1.197 RESID 65 (G): H 7.750 7.750 8.493 -0.743 RESID 66 (D): N 115.600 115.600 120.933 -5.333 RESID 66 (D): HA 4.840 4.840 4.719 0.121 RESID 66 (D): CA 54.050 54.050 54.542 -0.492 RESID 66 (D): CB 40.600 40.600 40.994 -0.394 RESID 66 (D): H 8.320 8.320 7.625 0.695 RESID 67 (G): N 109.220 109.220 108.640 0.580 RESID 67 (G): CA 44.810 44.810 44.365 0.445 RESID 67 (G): H 8.260 8.260 7.600 0.660 RESID 68 (E): N 117.450 117.450 118.986 -1.536 RESID 68 (E): HA 5.250 5.250 4.945 0.305 RESID 68 (E): CA 54.970 54.970 55.146 -0.176 RESID 68 (E): CB 33.920 33.920 32.044 1.875 RESID 68 (E): H 8.500 8.500 8.297 0.203 RESID 69 (V): N 115.390 115.390 115.439 -0.049 RESID 69 (V): HA 4.970 4.970 4.593 0.377 RESID 69 (V): CA 59.130 59.130 59.786 -0.656 RESID 69 (V): CB 35.090 35.090 34.643 0.447 RESID 69 (V): H 9.190 9.190 9.150 0.040 RESID 70 (D): N 120.970 120.970 117.799 3.171 RESID 70 (D): HA 5.570 5.570 5.274 0.296 RESID 70 (D): CA 51.040 51.040 52.704 -1.664 RESID 70 (D): CB 42.740 42.740 43.166 -0.426 RESID 70 (D): H 8.300 8.300 8.178 0.122 RESID 71 (F): N 119.360 119.360 119.693 -0.333 RESID 71 (F): HA 3.480 3.480 3.150 0.330 RESID 71 (F): CA 61.500 61.500 61.722 -0.222 RESID 71 (F): CB 40.600 40.600 39.701 0.899 RESID 71 (F): H 9.520 9.520 8.900 0.620 RESID 72 (Q): N 116.880 116.880 118.685 -1.805 RESID 72 (Q): HA 3.420 3.420 3.916 -0.496 RESID 72 (Q): CA 60.780 60.780 59.067 1.713 RESID 72 (Q): CB 28.980 28.980 28.387 0.592 RESID 72 (Q): H 8.180 8.180 8.332 -0.152 RESID 73 (E): N 119.720 119.720 119.076 0.644 RESID 73 (E): HA 3.990 3.990 4.019 -0.029 RESID 73 (E): CA 59.190 59.190 58.724 0.466 RESID 73 (E): CB 30.470 30.470 29.290 1.180 RESID 73 (E): H 8.250 8.250 7.952 0.298 RESID 74 (Y): N 122.440 122.440 121.490 0.950 RESID 74 (Y): HA 4.340 4.340 4.118 0.222 RESID 74 (Y): CA 60.270 60.270 61.162 -0.892 RESID 74 (Y): CB 36.820 36.820 38.183 -1.363 RESID 74 (Y): H 8.250 8.250 7.751 0.499 RESID 75 (V): N 120.220 120.220 117.830 2.390 RESID 75 (V): HA 2.660 2.660 3.401 -0.741 RESID 75 (V): CA 66.980 66.980 65.801 1.179 RESID 75 (V): CB 30.480 30.480 31.601 -1.121 RESID 75 (V): H 8.010 8.010 7.332 0.678 RESID 76 (V): N 119.350 119.350 120.584 -1.234 RESID 76 (V): HA 3.350 3.350 3.734 -0.384 RESID 76 (V): CA 66.610 66.610 65.158 1.452 RESID 76 (V): CB 31.710 31.710 31.607 0.103 RESID 76 (V): H 7.540 7.540 8.146 -0.606 RESID 77 (L): N 121.420 121.420 120.497 0.923 RESID 77 (L): HA 4.180 4.180 3.955 0.225 RESID 77 (L): CA 58.260 58.260 58.342 -0.082 RESID 77 (L): CB 41.950 41.950 41.068 0.882 RESID 77 (L): H 7.760 7.760 8.277 -0.517 RESID 78 (V): N 119.530 119.530 113.971 5.559 RESID 78 (V): HA 3.440 3.440 3.768 -0.328 RESID 78 (V): CA 67.230 67.230 64.707 2.524 RESID 78 (V): CB 31.410 31.410 30.396 1.014 RESID 78 (V): H 8.370 8.370 7.163 1.207 RESID 79 (A): N 125.030 125.030 123.601 1.429 RESID 79 (A): HA 4.030 4.030 4.009 0.021 RESID 79 (A): CA 56.070 56.070 54.262 1.808 RESID 79 (A): CB 18.020 18.020 18.409 -0.389 RESID 79 (A): H 9.070 9.070 7.140 1.930 RESID 80 (A): N 122.060 122.060 121.508 0.552 RESID 80 (A): HA 3.990 3.990 3.870 0.120 RESID 80 (A): CA 55.380 55.380 54.977 0.403 RESID 80 (A): CB 17.560 17.560 18.155 -0.595 RESID 80 (A): H 8.350 8.350 8.496 -0.146 RESID 81 (L): N 117.650 117.650 116.300 1.350 RESID 81 (L): HA 4.050 4.050 3.753 0.297 RESID 81 (L): CA 57.690 57.690 57.304 0.385 RESID 81 (L): CB 41.830 41.830 41.458 0.372 RESID 81 (L): H 8.060 8.060 7.341 0.719 RESID 82 (T): N 117.560 117.560 114.855 2.705 RESID 82 (T): HA 3.680 3.680 2.768 0.912 RESID 82 (T): CA 68.820 68.820 66.410 2.410 RESID 82 (T): CB 67.570 67.570 68.525 -0.955 RESID 82 (T): H 8.320 8.320 6.767 1.553 RESID 83 (V): N 121.390 121.390 117.188 4.202 RESID 83 (V): HA 3.090 3.090 3.499 -0.409 RESID 83 (V): CA 65.120 65.120 65.478 -0.358 RESID 83 (V): CB 30.880 30.880 30.989 -0.109 RESID 83 (V): H 8.000 8.000 7.713 0.287 RESID 84 (A): N 116.970 116.970 123.915 -6.945 RESID 84 (A): HA 4.580 4.580 4.008 0.572 RESID 84 (A): CA 53.640 53.640 54.839 -1.199 RESID 84 (A): CB 20.820 20.820 18.058 2.762 RESID 84 (A): H 7.100 7.100 7.093 0.007 RESID 85 (C): N 112.170 112.170 116.105 -3.935 RESID 85 (C): HA 4.540 4.540 4.433 0.107 RESID 85 (C): CA 60.330 60.330 59.724 0.606 RESID 85 (C): CB 32.390 32.390 25.726 6.664 RESID 85 (C): H 7.360 7.360 7.725 -0.365 RESID 86 (N): N 118.980 118.980 119.721 -0.741 RESID 86 (N): HA 4.480 4.480 4.712 -0.232 RESID 86 (N): CA 54.750 54.750 54.757 -0.007 RESID 86 (N): CB 42.110 42.110 39.935 2.175 RESID 86 (N): H 8.440 8.440 7.879 0.561 RESID 87 (N): N 124.820 124.820 120.949 3.871 RESID 87 (N): HA 4.350 4.350 4.029 0.321 RESID 87 (N): CA 56.490 56.490 55.662 0.828 RESID 87 (N): CB 38.330 38.330 37.844 0.486 RESID 87 (N): H 9.210 9.210 8.335 0.875 RESID 88 (F): N 120.560 120.560 120.544 0.016 RESID 88 (F): HA 4.110 4.110 3.605 0.505 RESID 88 (F): CA 60.480 60.480 60.312 0.168 RESID 88 (F): CB 39.460 39.460 38.924 0.536 RESID 88 (F): H 8.690 8.690 7.305 1.385 RESID 89 (F): N 112.650 112.650 117.867 -5.217 RESID 89 (F): HA 3.760 3.760 4.401 -0.641 RESID 89 (F): CA 59.000 59.000 58.569 0.431 RESID 89 (F): CB 39.020 39.020 38.442 0.578 RESID 89 (F): H 7.440 7.440 8.218 -0.778 RESID 90 (W): N 118.650 118.650 118.744 -0.094 RESID 90 (W): HA 4.590 4.590 4.643 -0.052 RESID 90 (W): CA 56.300 56.300 54.876 1.424 RESID 90 (W): CB 31.450 31.450 26.643 4.807 RESID 90 (W): H 7.360 7.360 7.679 -0.319 RESID 91 (E): N 121.410 121.410 120.645 0.765 RESID 91 (E): HA 4.350 4.350 4.199 0.151 RESID 91 (E): CA 56.490 56.490 56.431 0.059 RESID 91 (E): CB 30.470 30.470 30.061 0.409 RESID 91 (E): H 7.820 7.820 7.947 -0.127 RESID 92 (N): N 120.680 120.680 120.085 0.595 RESID 92 (N): HA 4.730 4.730 4.612 0.118 RESID 92 (N): CA 52.820 52.820 54.006 -1.186 RESID 92 (N): CB 39.010 39.010 38.652 0.358 RESID 92 (N): H 8.590 8.590 8.602 -0.012 N HA C CA CB H RESID 3 (E): 1.180 0.007 ----- 1.368 -0.738 0.475 RESID 4 (L): 3.480 -0.080 ----- 0.113 1.109 1.048 RESID 5 (E): -0.592 -0.756 ----- 0.158 -0.366 -0.860 RESID 6 (T): 0.922 -0.052 ----- 1.264 0.311 0.672 RESID 7 (A): 0.796 0.185 ----- 0.575 -0.293 0.588 RESID 8 (M): -1.272 0.734 ----- -2.393 -2.903 0.536 RESID 9 (E): 2.078 0.095 ----- 0.975 -0.061 0.641 RESID 10 (T): 5.523 -0.048 ----- 1.919 -1.025 0.554 RESID 11 (L): 0.516 -0.180 ----- 2.727 1.339 0.622 RESID 12 (I): 3.974 -0.604 ----- 1.480 0.372 0.656 RESID 13 (N): 0.166 -0.158 ----- 0.132 0.258 0.190 RESID 14 (V): 3.107 -0.143 ----- 2.853 -0.299 1.427 RESID 15 (F): -0.769 -0.145 ----- 1.430 0.404 -0.279 RESID 16 (H): 0.182 0.870 ----- -2.127 0.317 0.653 RESID 17 (A): -1.052 -0.158 ----- 0.440 -1.629 0.734 RESID 18 (H): -1.014 -0.196 ----- 1.359 0.447 -0.211 RESID 19 (S): ----- -0.197 ----- 1.854 -1.406 ----- RESID 20 (G): -6.454 ----- ----- -0.443 ----- -0.284 RESID 21 (K): -0.824 -0.130 ----- 0.251 0.284 -0.448 RESID 22 (E): -1.068 0.293 ----- -2.433 1.330 -0.564 RESID 23 (G): 1.164 ----- ----- 1.120 ----- -0.127 RESID 24 (D): 1.732 -0.303 ----- 0.579 0.564 -0.050 RESID 25 (K): 3.996 -0.033 ----- -0.266 -0.573 -0.008 RESID 26 (Y): 2.128 0.392 ----- 0.755 -0.042 0.567 RESID 27 (K): -0.326 -0.016 ----- -0.510 0.656 0.436 RESID 28 (L): 0.118 0.095 ----- -1.185 0.649 -0.274 RESID 29 (S): 4.308 0.053 ----- 0.025 -0.249 0.363 RESID 30 (K): 1.663 -0.293 ----- 1.658 -1.044 0.683 RESID 31 (K): 1.405 0.244 ----- 0.063 0.670 1.067 RESID 32 (E): 1.846 -0.014 ----- -1.107 -0.531 0.005 RESID 33 (L): 2.109 0.071 ----- -0.276 -1.250 1.185 RESID 34 (K): 1.060 -0.400 ----- 1.426 -0.825 0.259 RESID 35 (E): -2.393 -0.366 ----- 0.236 -0.817 -0.581 RESID 36 (L): 4.287 -0.463 ----- 1.165 1.027 0.599 RESID 37 (L): 1.477 -0.615 ----- 0.926 -0.982 0.653 RESID 38 (Q): -3.355 -0.423 ----- 0.863 0.421 0.136 RESID 39 (T): -3.082 -0.073 ----- 0.856 0.440 0.110 RESID 40 (E): -0.705 0.333 ----- 0.151 -1.739 1.137 RESID 41 (L): -1.603 0.559 ----- -0.444 -0.672 0.057 RESID 42 (S): -3.283 -0.531 ----- 3.489 0.877 -1.265 RESID 43 (G): 1.825 ----- ----- 0.866 ----- 0.446 RESID 44 (F): 5.649 0.138 ----- -1.888 -2.416 0.794 RESID 45 (L): -3.874 0.137 ----- -0.296 0.452 0.500 RESID 46 (D): 4.113 0.167 ----- 0.638 0.407 -0.027 RESID 47 (A): 2.610 -0.014 ----- -1.508 -1.460 0.132 RESID 48 (Q): -6.986 -0.375 ----- 2.288 0.445 -0.752 RESID 49 (K): -1.462 -0.193 ----- -0.336 -2.170 -0.587 RESID 50 (D): -3.320 -0.211 ----- -1.837 0.751 -0.386 RESID 51 (V): -2.032 0.275 ----- -1.462 0.038 -0.942 RESID 52 (D): -0.201 0.021 ----- -0.480 0.545 -0.268 RESID 53 (A): -0.169 -0.179 ----- -0.463 0.218 -0.314 RESID 54 (V): -0.638 -0.232 ----- -0.430 0.797 -1.060 RESID 55 (D): -0.238 -0.180 ----- 0.095 0.178 -0.253 RESID 56 (K): -1.882 -0.177 ----- 0.337 -0.213 0.295 RESID 57 (V): -2.097 -0.265 ----- 1.670 0.275 -0.834 RESID 58 (M): -2.943 -0.001 ----- -1.582 -0.518 0.079 RESID 59 (K): 1.654 -0.018 ----- 0.203 0.601 0.800 RESID 60 (E): -1.256 -0.071 ----- 0.318 -1.243 -0.175 RESID 61 (L): -4.068 -0.164 ----- -0.384 -0.730 -0.925 RESID 62 (D): -2.521 0.079 ----- -0.746 0.601 -0.173 RESID 63 (E): 4.341 -0.199 ----- 0.178 0.050 0.299 RESID 64 (N): -1.470 0.415 ----- -2.375 0.153 -0.939 RESID 65 (G): -2.427 ----- ----- 1.197 ----- -0.743 RESID 66 (D): -5.333 0.121 ----- -0.492 -0.394 0.695 RESID 67 (G): 0.580 ----- ----- 0.445 ----- 0.660 RESID 68 (E): -1.536 0.305 ----- -0.176 1.875 0.203 RESID 69 (V): -0.049 0.377 ----- -0.656 0.447 0.040 RESID 70 (D): 3.171 0.296 ----- -1.664 -0.426 0.122 RESID 71 (F): -0.333 0.330 ----- -0.222 0.899 0.620 RESID 72 (Q): -1.805 -0.496 ----- 1.713 0.592 -0.152 RESID 73 (E): 0.644 -0.029 ----- 0.466 1.180 0.298 RESID 74 (Y): 0.950 0.222 ----- -0.892 -1.363 0.499 RESID 75 (V): 2.390 -0.741 ----- 1.179 -1.121 0.678 RESID 76 (V): -1.234 -0.384 ----- 1.452 0.103 -0.606 RESID 77 (L): 0.923 0.225 ----- -0.082 0.882 -0.517 RESID 78 (V): 5.559 -0.328 ----- 2.524 1.014 1.207 RESID 79 (A): 1.429 0.021 ----- 1.808 -0.389 1.930 RESID 80 (A): 0.552 0.120 ----- 0.403 -0.595 -0.146 RESID 81 (L): 1.350 0.297 ----- 0.385 0.372 0.719 RESID 82 (T): 2.705 0.912 ----- 2.410 -0.955 1.553 RESID 83 (V): 4.202 -0.409 ----- -0.358 -0.109 0.287 RESID 84 (A): -6.945 0.572 ----- -1.199 2.762 0.007 RESID 85 (C): -3.935 0.107 ----- 0.606 6.664 -0.365 RESID 86 (N): -0.741 -0.232 ----- -0.007 2.175 0.561 RESID 87 (N): 3.871 0.321 ----- 0.828 0.486 0.875 RESID 88 (F): 0.016 0.505 ----- 0.168 0.536 1.385 RESID 89 (F): -5.217 -0.641 ----- 0.431 0.578 -0.778 RESID 90 (W): -0.094 -0.052 ----- 1.424 4.807 -0.319 RESID 91 (E): 0.765 0.151 ----- 0.059 0.409 -0.127 RESID 92 (N): 0.595 0.118 ----- -1.186 0.358 -0.012 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 90 Average Difference: -0.097 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 96 Average Difference: 0.003 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 91 Average Difference: -0.263 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 86 Average Difference: -0.143 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 90 Average Difference: -0.186 +/- 0.656 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 115.585 3.115 RESID 2 (S): HA 4.680 4.680 4.637 0.043 RESID 2 (S): CA 57.280 57.280 56.986 0.294 RESID 2 (S): CB 65.190 65.190 64.986 0.204 RESID 2 (S): H 9.250 9.250 8.575 0.675 RESID 3 (E): N 122.910 122.910 122.117 0.793 RESID 3 (E): HA 4.110 4.110 4.203 -0.093 RESID 3 (E): CA 60.480 60.480 58.854 1.626 RESID 3 (E): CB 29.010 29.010 29.788 -0.778 RESID 3 (E): H 9.250 9.250 8.843 0.407 RESID 4 (L): N 121.150 121.150 117.741 3.409 RESID 4 (L): HA 4.050 4.050 4.013 0.037 RESID 4 (L): CA 57.690 57.690 57.684 0.006 RESID 4 (L): CB 42.150 42.150 41.169 0.981 RESID 4 (L): H 8.940 8.940 8.260 0.680 RESID 5 (E): N 118.630 118.630 119.050 -0.420 RESID 5 (E): HA 3.240 3.240 4.026 -0.786 RESID 5 (E): CA 59.710 59.710 59.477 0.233 RESID 5 (E): CB 28.970 28.970 29.372 -0.402 RESID 5 (E): H 7.840 7.840 8.683 -0.843 RESID 6 (T): N 116.040 116.040 115.202 0.838 RESID 6 (T): HA 4.000 4.000 4.071 -0.071 RESID 6 (T): CA 66.620 66.620 65.273 1.347 RESID 6 (T): CB 68.650 68.650 68.243 0.407 RESID 6 (T): H 8.430 8.430 7.836 0.594 RESID 7 (A): N 125.730 125.730 124.873 0.857 RESID 7 (A): HA 4.270 4.270 4.062 0.208 RESID 7 (A): CA 55.590 55.590 55.061 0.529 RESID 7 (A): CB 18.150 18.150 18.454 -0.304 RESID 7 (A): H 8.290 8.290 7.183 1.107 RESID 8 (M): N 115.120 115.120 116.306 -1.186 RESID 8 (M): HA 4.870 4.870 4.129 0.741 RESID 8 (M): CA 56.540 56.540 59.016 -2.476 RESID 8 (M): CB 28.950 28.950 31.779 -2.829 RESID 8 (M): H 8.100 8.100 7.595 0.505 RESID 9 (E): N 120.560 120.560 118.816 1.744 RESID 9 (E): HA 4.110 4.110 4.020 0.090 RESID 9 (E): CA 60.480 60.480 59.326 1.154 RESID 9 (E): CB 28.840 28.840 28.882 -0.042 RESID 9 (E): H 8.710 8.710 7.956 0.754 RESID 10 (T): N 118.800 118.800 113.169 5.631 RESID 10 (T): HA 4.120 4.120 4.144 -0.024 RESID 10 (T): CA 67.230 67.230 65.313 1.917 RESID 10 (T): CB 67.570 67.570 68.856 -1.286 RESID 10 (T): H 8.470 8.470 8.051 0.419 RESID 11 (L): N 121.860 121.860 121.107 0.753 RESID 11 (L): HA 4.110 4.110 4.318 -0.208 RESID 11 (L): CA 60.480 60.480 58.111 2.369 RESID 11 (L): CB 41.940 41.940 40.977 0.963 RESID 11 (L): H 8.340 8.340 7.834 0.506 RESID 12 (I): N 121.270 121.270 117.409 3.861 RESID 12 (I): HA 3.550 3.550 4.154 -0.604 RESID 12 (I): CA 66.160 66.160 64.754 1.406 RESID 12 (I): CB 38.400 38.400 38.025 0.375 RESID 12 (I): H 8.480 8.480 7.619 0.861 RESID 13 (N): N 120.510 120.510 120.212 0.298 RESID 13 (N): HA 4.350 4.350 4.499 -0.149 RESID 13 (N): CA 56.490 56.490 56.404 0.086 RESID 13 (N): CB 37.940 37.940 37.670 0.270 RESID 13 (N): H 8.690 8.690 8.624 0.066 RESID 14 (V): N 121.990 121.990 119.571 2.419 RESID 14 (V): HA 3.870 3.870 4.023 -0.153 RESID 14 (V): CA 66.550 66.550 63.784 2.766 RESID 14 (V): CB 31.710 31.710 31.626 0.084 RESID 14 (V): H 8.880 8.880 7.472 1.408 RESID 15 (F): N 120.470 120.470 119.590 0.880 RESID 15 (F): HA 3.570 3.570 3.870 -0.300 RESID 15 (F): CA 62.480 62.480 61.005 1.475 RESID 15 (F): CB 39.500 39.500 39.165 0.335 RESID 15 (F): H 7.480 7.480 7.953 -0.473 RESID 16 (H): N 118.280 118.280 116.661 1.619 RESID 16 (H): HA 5.250 5.250 4.410 0.840 RESID 16 (H): CA 54.970 54.970 58.777 -3.807 RESID 16 (H): CB 30.130 30.130 30.646 -0.516 RESID 16 (H): H 9.270 9.270 8.212 1.058 RESID 17 (A): N 121.080 121.080 122.418 -1.338 RESID 17 (A): HA 3.840 3.840 4.078 -0.238 RESID 17 (A): CA 54.440 54.440 54.365 0.075 RESID 17 (A): CB 17.600 17.600 18.789 -1.189 RESID 17 (A): H 8.160 8.160 7.325 0.835 RESID 18 (H): N 112.570 112.570 115.293 -2.723 RESID 18 (H): HA 4.350 4.350 4.572 -0.222 RESID 18 (H): CA 56.490 56.490 55.239 1.251 RESID 18 (H): CB 30.990 30.990 29.751 1.239 RESID 18 (H): H 7.410 7.410 7.768 -0.358 RESID 19 (S): HA 4.110 4.110 4.249 -0.139 RESID 19 (S): CA 60.480 60.480 58.151 2.329 RESID 19 (S): CB 61.800 61.800 64.175 -2.375 RESID 20 (G): N 106.720 106.720 113.699 -6.979 RESID 20 (G): CA 45.240 45.240 45.338 -0.098 RESID 20 (G): H 8.260 8.260 8.375 -0.115 RESID 21 (K): N 120.240 120.240 121.477 -1.237 RESID 21 (K): HA 3.990 3.990 3.958 0.032 RESID 21 (K): CA 58.460 58.460 58.383 0.077 RESID 21 (K): CB 32.500 32.500 31.988 0.513 RESID 21 (K): H 7.640 7.640 8.153 -0.513 RESID 22 (E): N 117.060 117.060 118.134 -1.074 RESID 22 (E): HA 4.430 4.430 4.170 0.260 RESID 22 (E): CA 55.380 55.380 57.604 -2.224 RESID 22 (E): CB 31.040 31.040 30.020 1.020 RESID 22 (E): H 7.840 7.840 8.271 -0.431 RESID 23 (G): N 107.770 107.770 105.081 2.689 RESID 23 (G): CA 45.830 45.830 44.748 1.082 RESID 23 (G): H 8.100 8.100 8.293 -0.193 RESID 24 (D): N 122.990 122.990 120.313 2.677 RESID 24 (D): HA 4.580 4.580 4.852 -0.272 RESID 24 (D): CA 53.610 53.610 52.514 1.096 RESID 24 (D): CB 42.360 42.360 42.608 -0.247 RESID 24 (D): H 8.190 8.190 7.997 0.193 RESID 25 (K): N 124.920 124.920 121.035 3.885 RESID 25 (K): HA 4.090 4.090 4.172 -0.082 RESID 25 (K): CA 57.370 57.370 57.087 0.283 RESID 25 (K): CB 32.010 32.010 32.663 -0.653 RESID 25 (K): H 8.440 8.440 8.460 -0.020 RESID 26 (Y): N 117.220 117.220 116.640 0.580 RESID 26 (Y): HA 5.120 5.120 4.756 0.364 RESID 26 (Y): CA 57.380 57.380 58.190 -0.810 RESID 26 (Y): CB 37.700 37.700 38.459 -0.759 RESID 26 (Y): H 8.490 8.490 8.296 0.194 RESID 27 (K): N 118.300 118.300 118.383 -0.083 RESID 27 (K): HA 5.490 5.490 5.467 0.023 RESID 27 (K): CA 53.820 53.820 54.475 -0.655 RESID 27 (K): CB 37.460 37.460 36.902 0.558 RESID 27 (K): H 7.870 7.870 7.314 0.556 RESID 28 (L): N 121.380 121.380 120.670 0.710 RESID 28 (L): HA 4.730 4.730 4.614 0.116 RESID 28 (L): CA 52.820 52.820 54.354 -1.534 RESID 28 (L): CB 46.370 46.370 45.892 0.478 RESID 28 (L): H 8.830 8.830 8.804 0.026 RESID 29 (S): N 120.620 120.620 116.173 4.447 RESID 29 (S): HA 5.030 5.030 4.936 0.094 RESID 29 (S): CA 57.890 57.890 57.583 0.307 RESID 29 (S): CB 64.270 64.270 64.635 -0.365 RESID 29 (S): H 8.940 8.940 8.516 0.424 RESID 30 (K): N 124.430 124.430 122.020 2.410 RESID 30 (K): HA 3.870 3.870 4.151 -0.281 RESID 30 (K): CA 61.630 61.630 59.899 1.731 RESID 30 (K): CB 31.710 31.710 32.624 -0.915 RESID 30 (K): H 8.820 8.820 8.856 -0.036 RESID 31 (K): N 120.230 120.230 119.031 1.199 RESID 31 (K): HA 4.170 4.170 3.977 0.193 RESID 31 (K): CA 59.340 59.340 59.233 0.107 RESID 31 (K): CB 32.500 32.500 31.965 0.535 RESID 31 (K): H 8.730 8.730 7.431 1.299 RESID 32 (E): N 121.570 121.570 120.103 1.467 RESID 32 (E): HA 4.100 4.100 4.072 0.028 RESID 32 (E): CA 58.040 58.040 59.080 -1.040 RESID 32 (E): CB 28.670 28.670 29.277 -0.607 RESID 32 (E): H 7.780 7.780 7.772 0.008 RESID 33 (L): N 121.620 121.620 118.791 2.829 RESID 33 (L): HA 4.000 4.000 3.840 0.160 RESID 33 (L): CA 57.290 57.290 57.723 -0.433 RESID 33 (L): CB 40.500 40.500 41.702 -1.202 RESID 33 (L): H 8.910 8.910 7.482 1.428 RESID 34 (K): N 120.460 120.460 118.766 1.694 RESID 34 (K): HA 3.620 3.620 4.029 -0.409 RESID 34 (K): CA 60.940 60.940 59.531 1.409 RESID 34 (K): CB 31.410 31.410 32.300 -0.890 RESID 34 (K): H 8.440 8.440 7.963 0.477 RESID 35 (E): N 117.190 117.190 119.447 -2.257 RESID 35 (E): HA 4.070 4.070 4.413 -0.343 RESID 35 (E): CA 59.270 59.270 58.967 0.303 RESID 35 (E): CB 29.030 29.030 29.532 -0.502 RESID 35 (E): H 7.200 7.200 7.696 -0.496 RESID 36 (L): N 122.760 122.760 118.455 4.305 RESID 36 (L): HA 3.760 3.760 4.268 -0.508 RESID 36 (L): CA 59.000 59.000 58.058 0.942 RESID 36 (L): CB 42.280 42.280 41.125 1.155 RESID 36 (L): H 8.310 8.310 7.379 0.931 RESID 37 (L): N 120.220 120.220 119.182 1.038 RESID 37 (L): HA 3.680 3.680 4.028 -0.348 RESID 37 (L): CA 58.320 58.320 58.123 0.197 RESID 37 (L): CB 41.520 41.520 42.163 -0.643 RESID 37 (L): H 8.820 8.820 8.172 0.648 RESID 38 (Q): N 113.470 113.470 115.896 -2.426 RESID 38 (Q): HA 3.760 3.760 4.266 -0.506 RESID 38 (Q): CA 59.000 59.000 58.022 0.978 RESID 38 (Q): CB 28.860 28.860 28.606 0.254 RESID 38 (Q): H 8.110 8.110 8.009 0.101 RESID 39 (T): N 109.960 109.960 113.082 -3.122 RESID 39 (T): HA 4.290 4.290 4.433 -0.143 RESID 39 (T): CA 64.560 64.560 62.550 2.010 RESID 39 (T): CB 69.750 69.750 69.525 0.226 RESID 39 (T): H 7.720 7.720 7.568 0.152 RESID 40 (E): N 118.420 118.420 120.388 -1.968 RESID 40 (E): HA 4.720 4.720 4.409 0.311 RESID 40 (E): CA 56.790 56.790 57.453 -0.663 RESID 40 (E): CB 30.200 30.200 32.144 -1.944 RESID 40 (E): H 9.020 9.020 8.660 0.360 RESID 41 (L): N 119.120 119.120 117.221 1.899 RESID 41 (L): HA 5.130 5.130 4.651 0.479 RESID 41 (L): CA 53.160 53.160 55.281 -2.121 RESID 41 (L): CB 42.040 42.040 44.460 -2.420 RESID 41 (L): H 7.760 7.760 7.467 0.293 RESID 42 (S): N 112.960 112.960 116.847 -3.887 RESID 42 (S): HA 3.870 3.870 4.044 -0.174 RESID 42 (S): CA 61.630 61.630 59.316 2.314 RESID 42 (S): CB 62.790 62.790 61.270 1.520 RESID 42 (S): H 6.940 6.940 8.297 -1.357 RESID 43 (G): N 114.580 114.580 109.258 5.322 RESID 43 (G): CA 46.780 46.780 45.391 1.389 RESID 43 (G): H 9.250 9.250 7.999 1.251 RESID 44 (F): N 124.560 124.560 117.736 6.824 RESID 44 (F): HA 4.590 4.590 4.453 0.137 RESID 44 (F): CA 57.480 57.480 59.240 -1.760 RESID 44 (F): CB 35.950 35.950 37.763 -1.813 RESID 44 (F): H 8.320 8.320 6.418 1.902 RESID 45 (L): N 116.140 116.140 119.937 -3.797 RESID 45 (L): HA 4.170 4.170 4.071 0.099 RESID 45 (L): CA 57.370 57.370 57.539 -0.169 RESID 45 (L): CB 41.250 41.250 40.770 0.480 RESID 45 (L): H 8.650 8.650 8.031 0.619 RESID 46 (D): N 119.960 119.960 116.034 3.926 RESID 46 (D): HA 4.710 4.710 4.556 0.154 RESID 46 (D): CA 55.640 55.640 54.624 1.016 RESID 46 (D): CB 41.520 41.520 41.204 0.316 RESID 46 (D): H 7.730 7.730 7.607 0.123 RESID 47 (A): N 124.260 124.260 121.167 3.093 RESID 47 (A): HA 4.620 4.620 4.577 0.043 RESID 47 (A): CA 50.510 50.510 52.194 -1.684 RESID 47 (A): CB 18.850 18.850 20.032 -1.182 RESID 47 (A): H 7.740 7.740 7.616 0.124 RESID 48 (Q): N 117.380 117.380 121.772 -4.392 RESID 48 (Q): HA 4.090 4.090 4.364 -0.274 RESID 48 (Q): CA 57.370 57.370 55.550 1.820 RESID 48 (Q): CB 30.470 30.470 30.165 0.305 RESID 48 (Q): H 7.650 7.650 8.212 -0.562 RESID 49 (K): N 121.400 121.400 123.841 -2.441 RESID 49 (K): HA 4.130 4.130 4.465 -0.336 RESID 49 (K): CA 56.240 56.240 56.404 -0.164 RESID 49 (K): CB 30.920 30.920 33.448 -2.528 RESID 49 (K): H 8.000 8.000 8.534 -0.534 RESID 50 (D): N 119.180 119.180 123.174 -3.994 RESID 50 (D): HA 4.660 4.660 4.888 -0.228 RESID 50 (D): CA 51.600 51.600 53.628 -2.028 RESID 50 (D): CB 39.860 39.860 39.882 -0.022 RESID 50 (D): H 7.500 7.500 8.376 -0.876 RESID 51 (V): N 122.100 122.100 125.306 -3.206 RESID 51 (V): HA 3.860 3.860 3.607 0.253 RESID 51 (V): CA 64.750 64.750 66.169 -1.419 RESID 51 (V): CB 31.970 31.970 32.006 -0.036 RESID 51 (V): H 7.670 7.670 7.967 -0.297 RESID 52 (D): N 119.490 119.490 120.836 -1.346 RESID 52 (D): HA 4.350 4.350 4.398 -0.048 RESID 52 (D): CA 57.160 57.160 57.720 -0.560 RESID 52 (D): CB 40.600 40.600 39.839 0.761 RESID 52 (D): H 8.130 8.130 8.321 -0.191 RESID 53 (A): N 122.220 122.220 122.016 0.204 RESID 53 (A): HA 4.020 4.020 4.209 -0.189 RESID 53 (A): CA 54.560 54.560 54.990 -0.430 RESID 53 (A): CB 18.740 18.740 18.512 0.227 RESID 53 (A): H 7.540 7.540 8.339 -0.799 RESID 54 (V): N 118.080 118.080 118.662 -0.582 RESID 54 (V): HA 3.350 3.350 3.564 -0.214 RESID 54 (V): CA 66.580 66.580 67.003 -0.423 RESID 54 (V): CB 31.720 31.720 31.227 0.493 RESID 54 (V): H 7.310 7.310 8.218 -0.908 RESID 55 (D): N 119.630 119.630 119.996 -0.366 RESID 55 (D): HA 4.280 4.280 4.453 -0.173 RESID 55 (D): CA 57.380 57.380 57.440 -0.060 RESID 55 (D): CB 40.910 40.910 40.839 0.071 RESID 55 (D): H 8.530 8.530 8.642 -0.112 RESID 56 (K): N 118.060 118.060 119.945 -1.885 RESID 56 (K): HA 3.930 3.930 4.051 -0.121 RESID 56 (K): CA 59.820 59.820 59.553 0.266 RESID 56 (K): CB 32.500 32.500 32.662 -0.162 RESID 56 (K): H 7.950 7.950 8.030 -0.080 RESID 57 (V): N 119.310 119.310 120.934 -1.624 RESID 57 (V): HA 3.720 3.720 3.898 -0.178 RESID 57 (V): CA 66.060 66.060 64.668 1.392 RESID 57 (V): CB 32.090 32.090 32.369 -0.279 RESID 57 (V): H 7.280 7.280 8.068 -0.788 RESID 58 (M): N 115.980 115.980 119.064 -3.084 RESID 58 (M): HA 4.090 4.090 4.009 0.081 RESID 58 (M): CA 57.370 57.370 58.992 -1.622 RESID 58 (M): CB 31.310 31.310 31.762 -0.452 RESID 58 (M): H 8.360 8.360 8.147 0.213 RESID 59 (K): N 118.900 118.900 117.194 1.706 RESID 59 (K): HA 4.070 4.070 4.015 0.055 RESID 59 (K): CA 59.270 59.270 59.344 -0.074 RESID 59 (K): CB 32.510 32.510 31.808 0.702 RESID 59 (K): H 8.620 8.620 7.918 0.702 RESID 60 (E): N 119.830 119.830 121.542 -1.712 RESID 60 (E): HA 4.070 4.070 4.387 -0.317 RESID 60 (E): CA 59.270 59.270 58.728 0.542 RESID 60 (E): CB 28.660 28.660 30.039 -1.379 RESID 60 (E): H 7.430 7.430 7.522 -0.092 RESID 61 (L): N 116.920 116.920 121.008 -4.088 RESID 61 (L): HA 3.950 3.950 4.093 -0.143 RESID 61 (L): CA 57.270 57.270 57.652 -0.382 RESID 61 (L): CB 40.550 40.550 41.381 -0.831 RESID 61 (L): H 7.580 7.580 8.661 -1.081 RESID 62 (D): N 116.060 116.060 118.291 -2.231 RESID 62 (D): HA 4.460 4.460 4.383 0.077 RESID 62 (D): CA 56.160 56.160 57.194 -1.034 RESID 62 (D): CB 41.640 41.640 41.151 0.489 RESID 62 (D): H 7.610 7.610 8.063 -0.453 RESID 63 (E): N 118.870 118.870 115.308 3.562 RESID 63 (E): HA 4.100 4.100 4.304 -0.204 RESID 63 (E): CA 58.040 58.040 58.047 -0.007 RESID 63 (E): CB 30.050 30.050 30.193 -0.143 RESID 63 (E): H 8.120 8.120 7.632 0.488 RESID 64 (N): N 117.720 117.720 118.464 -0.744 RESID 64 (N): HA 5.160 5.160 4.826 0.334 RESID 64 (N): CA 51.930 51.930 54.706 -2.776 RESID 64 (N): CB 38.650 38.650 39.052 -0.402 RESID 64 (N): H 7.720 7.720 8.563 -0.843 RESID 65 (G): N 107.110 107.110 109.639 -2.529 RESID 65 (G): CA 47.910 47.910 47.099 0.812 RESID 65 (G): H 7.750 7.750 8.859 -1.109 RESID 66 (D): N 115.600 115.600 120.609 -5.009 RESID 66 (D): HA 4.840 4.840 4.775 0.065 RESID 66 (D): CA 54.050 54.050 53.965 0.085 RESID 66 (D): CB 40.600 40.600 40.717 -0.117 RESID 66 (D): H 8.320 8.320 7.666 0.654 RESID 67 (G): N 109.220 109.220 109.496 -0.276 RESID 67 (G): CA 44.810 44.810 44.057 0.753 RESID 67 (G): H 8.260 8.260 8.127 0.133 RESID 68 (E): N 117.450 117.450 119.070 -1.620 RESID 68 (E): HA 5.250 5.250 5.028 0.222 RESID 68 (E): CA 54.970 54.970 55.165 -0.195 RESID 68 (E): CB 33.920 33.920 32.700 1.220 RESID 68 (E): H 8.500 8.500 8.126 0.374 RESID 69 (V): N 115.390 115.390 120.600 -5.210 RESID 69 (V): HA 4.970 4.970 4.826 0.144 RESID 69 (V): CA 59.130 59.130 59.740 -0.610 RESID 69 (V): CB 35.090 35.090 35.463 -0.373 RESID 69 (V): H 9.190 9.190 9.137 0.053 RESID 70 (D): N 120.970 120.970 117.710 3.260 RESID 70 (D): HA 5.570 5.570 5.250 0.320 RESID 70 (D): CA 51.040 51.040 52.753 -1.713 RESID 70 (D): CB 42.740 42.740 42.991 -0.251 RESID 70 (D): H 8.300 8.300 8.163 0.137 RESID 71 (F): N 119.360 119.360 120.219 -0.859 RESID 71 (F): HA 3.480 3.480 3.335 0.145 RESID 71 (F): CA 61.500 61.500 61.723 -0.223 RESID 71 (F): CB 40.600 40.600 39.687 0.913 RESID 71 (F): H 9.520 9.520 8.934 0.586 RESID 72 (Q): N 116.880 116.880 119.325 -2.445 RESID 72 (Q): HA 3.420 3.420 3.777 -0.357 RESID 72 (Q): CA 60.780 60.780 59.138 1.642 RESID 72 (Q): CB 28.980 28.980 28.453 0.527 RESID 72 (Q): H 8.180 8.180 8.222 -0.042 RESID 73 (E): N 119.720 119.720 120.091 -0.371 RESID 73 (E): HA 3.990 3.990 4.028 -0.038 RESID 73 (E): CA 59.190 59.190 58.719 0.471 RESID 73 (E): CB 30.470 30.470 29.492 0.978 RESID 73 (E): H 8.250 8.250 8.715 -0.465 RESID 74 (Y): N 122.440 122.440 120.281 2.159 RESID 74 (Y): HA 4.340 4.340 4.187 0.153 RESID 74 (Y): CA 60.270 60.270 61.019 -0.749 RESID 74 (Y): CB 36.820 36.820 38.170 -1.350 RESID 74 (Y): H 8.250 8.250 8.407 -0.157 RESID 75 (V): N 120.220 120.220 117.904 2.316 RESID 75 (V): HA 2.660 2.660 3.264 -0.604 RESID 75 (V): CA 66.980 66.980 65.762 1.218 RESID 75 (V): CB 30.480 30.480 31.499 -1.019 RESID 75 (V): H 8.010 8.010 7.198 0.812 RESID 76 (V): N 119.350 119.350 120.339 -0.989 RESID 76 (V): HA 3.350 3.350 3.598 -0.248 RESID 76 (V): CA 66.610 66.610 65.655 0.955 RESID 76 (V): CB 31.710 31.710 31.876 -0.166 RESID 76 (V): H 7.540 7.540 7.728 -0.188 RESID 77 (L): N 121.420 121.420 120.453 0.967 RESID 77 (L): HA 4.180 4.180 3.812 0.368 RESID 77 (L): CA 58.260 58.260 58.446 -0.186 RESID 77 (L): CB 41.950 41.950 41.605 0.345 RESID 77 (L): H 7.760 7.760 8.296 -0.536 RESID 78 (V): N 119.530 119.530 114.315 5.215 RESID 78 (V): HA 3.440 3.440 3.747 -0.307 RESID 78 (V): CA 67.230 67.230 65.612 1.618 RESID 78 (V): CB 31.410 31.410 31.473 -0.063 RESID 78 (V): H 8.370 8.370 7.134 1.236 RESID 79 (A): N 125.030 125.030 122.955 2.075 RESID 79 (A): HA 4.030 4.030 4.145 -0.115 RESID 79 (A): CA 56.070 56.070 54.184 1.886 RESID 79 (A): CB 18.020 18.020 18.629 -0.609 RESID 79 (A): H 9.070 9.070 7.199 1.871 RESID 80 (A): N 122.060 122.060 121.505 0.555 RESID 80 (A): HA 3.990 3.990 3.881 0.109 RESID 80 (A): CA 55.380 55.380 55.009 0.371 RESID 80 (A): CB 17.560 17.560 18.167 -0.607 RESID 80 (A): H 8.350 8.350 8.558 -0.208 RESID 81 (L): N 117.650 117.650 115.244 2.406 RESID 81 (L): HA 4.050 4.050 3.623 0.427 RESID 81 (L): CA 57.690 57.690 56.658 1.032 RESID 81 (L): CB 41.830 41.830 40.346 1.484 RESID 81 (L): H 8.060 8.060 7.181 0.879 RESID 82 (T): N 117.560 117.560 116.036 1.524 RESID 82 (T): HA 3.680 3.680 4.208 -0.528 RESID 82 (T): CA 68.820 68.820 67.175 1.645 RESID 82 (T): CB 67.570 67.570 68.898 -1.328 RESID 82 (T): H 8.320 8.320 7.117 1.203 RESID 83 (V): N 121.390 121.390 118.602 2.788 RESID 83 (V): HA 3.090 3.090 3.956 -0.866 RESID 83 (V): CA 65.120 65.120 64.873 0.247 RESID 83 (V): CB 30.880 30.880 30.294 0.586 RESID 83 (V): H 8.000 8.000 7.919 0.081 RESID 84 (A): N 116.970 116.970 119.735 -2.765 RESID 84 (A): HA 4.580 4.580 4.078 0.502 RESID 84 (A): CA 53.640 53.640 54.811 -1.171 RESID 84 (A): CB 20.820 20.820 18.080 2.740 RESID 84 (A): H 7.100 7.100 7.279 -0.179 RESID 85 (C): N 112.170 112.170 113.438 -1.268 RESID 85 (C): HA 4.540 4.540 4.618 -0.078 RESID 85 (C): CA 60.330 60.330 59.166 1.164 RESID 85 (C): CB 32.390 32.390 28.534 3.856 RESID 85 (C): H 7.360 7.360 8.025 -0.665 RESID 86 (N): N 118.980 118.980 121.009 -2.029 RESID 86 (N): HA 4.480 4.480 4.883 -0.403 RESID 86 (N): CA 54.750 54.750 56.426 -1.676 RESID 86 (N): CB 42.110 42.110 39.376 2.735 RESID 86 (N): H 8.440 8.440 8.711 -0.271 RESID 87 (N): N 124.820 124.820 119.189 5.631 RESID 87 (N): HA 4.350 4.350 4.249 0.101 RESID 87 (N): CA 56.490 56.490 55.367 1.123 RESID 87 (N): CB 38.330 38.330 37.200 1.130 RESID 87 (N): H 9.210 9.210 7.531 1.679 RESID 88 (F): N 120.560 120.560 120.939 -0.379 RESID 88 (F): HA 4.110 4.110 3.092 1.018 RESID 88 (F): CA 60.480 60.480 60.144 0.336 RESID 88 (F): CB 39.460 39.460 38.549 0.911 RESID 88 (F): H 8.690 8.690 7.336 1.354 RESID 89 (F): N 112.650 112.650 116.144 -3.494 RESID 89 (F): HA 3.760 3.760 4.353 -0.593 RESID 89 (F): CA 59.000 59.000 58.381 0.619 RESID 89 (F): CB 39.020 39.020 38.304 0.716 RESID 89 (F): H 7.440 7.440 8.070 -0.630 RESID 90 (W): N 118.650 118.650 118.333 0.317 RESID 90 (W): HA 4.590 4.590 4.580 0.010 RESID 90 (W): CA 56.300 56.300 54.815 1.485 RESID 90 (W): CB 31.450 31.450 26.524 4.926 RESID 90 (W): H 7.360 7.360 7.548 -0.188 RESID 91 (E): N 121.410 121.410 120.533 0.877 RESID 91 (E): HA 4.350 4.350 3.994 0.356 RESID 91 (E): CA 56.490 56.490 56.991 -0.501 RESID 91 (E): CB 30.470 30.470 29.962 0.508 RESID 91 (E): H 7.820 7.820 7.937 -0.117 RESID 92 (N): N 120.680 120.680 121.232 -0.552 RESID 92 (N): HA 4.730 4.730 4.668 0.062 RESID 92 (N): CA 52.820 52.820 53.546 -0.726 RESID 92 (N): CB 39.010 39.010 39.003 0.007 RESID 92 (N): H 8.590 8.590 8.471 0.119 N HA C CA CB H RESID 3 (E): 0.793 -0.093 ----- 1.626 -0.778 0.407 RESID 4 (L): 3.409 0.037 ----- 0.006 0.981 0.680 RESID 5 (E): -0.420 -0.786 ----- 0.233 -0.402 -0.843 RESID 6 (T): 0.838 -0.071 ----- 1.347 0.407 0.594 RESID 7 (A): 0.857 0.208 ----- 0.529 -0.304 1.107 RESID 8 (M): -1.186 0.741 ----- -2.476 -2.829 0.505 RESID 9 (E): 1.744 0.090 ----- 1.154 -0.042 0.754 RESID 10 (T): 5.631 -0.024 ----- 1.917 -1.286 0.419 RESID 11 (L): 0.753 -0.208 ----- 2.369 0.963 0.506 RESID 12 (I): 3.861 -0.604 ----- 1.406 0.375 0.861 RESID 13 (N): 0.298 -0.149 ----- 0.086 0.270 0.066 RESID 14 (V): 2.419 -0.153 ----- 2.766 0.084 1.408 RESID 15 (F): 0.880 -0.300 ----- 1.475 0.335 -0.473 RESID 16 (H): 1.619 0.840 ----- -3.807 -0.516 1.058 RESID 17 (A): -1.338 -0.238 ----- 0.075 -1.189 0.835 RESID 18 (H): -2.723 -0.222 ----- 1.251 1.239 -0.358 RESID 19 (S): ----- -0.139 ----- 2.329 -2.375 ----- RESID 20 (G): -6.979 ----- ----- -0.098 ----- -0.115 RESID 21 (K): -1.237 0.032 ----- 0.077 0.513 -0.513 RESID 22 (E): -1.074 0.260 ----- -2.224 1.020 -0.431 RESID 23 (G): 2.689 ----- ----- 1.082 ----- -0.193 RESID 24 (D): 2.677 -0.272 ----- 1.096 -0.247 0.193 RESID 25 (K): 3.885 -0.082 ----- 0.283 -0.653 -0.020 RESID 26 (Y): 0.580 0.364 ----- -0.810 -0.759 0.194 RESID 27 (K): -0.083 0.023 ----- -0.655 0.558 0.556 RESID 28 (L): 0.710 0.116 ----- -1.534 0.478 0.026 RESID 29 (S): 4.447 0.094 ----- 0.307 -0.365 0.424 RESID 30 (K): 2.410 -0.281 ----- 1.731 -0.915 -0.036 RESID 31 (K): 1.199 0.193 ----- 0.107 0.535 1.299 RESID 32 (E): 1.467 0.028 ----- -1.040 -0.607 0.008 RESID 33 (L): 2.829 0.160 ----- -0.433 -1.202 1.428 RESID 34 (K): 1.694 -0.409 ----- 1.409 -0.890 0.477 RESID 35 (E): -2.257 -0.343 ----- 0.303 -0.502 -0.496 RESID 36 (L): 4.305 -0.508 ----- 0.942 1.155 0.931 RESID 37 (L): 1.038 -0.348 ----- 0.197 -0.643 0.648 RESID 38 (Q): -2.426 -0.506 ----- 0.978 0.254 0.101 RESID 39 (T): -3.122 -0.143 ----- 2.010 0.226 0.152 RESID 40 (E): -1.968 0.311 ----- -0.663 -1.944 0.360 RESID 41 (L): 1.899 0.479 ----- -2.121 -2.420 0.293 RESID 42 (S): -3.887 -0.174 ----- 2.314 1.520 -1.357 RESID 43 (G): 5.322 ----- ----- 1.389 ----- 1.251 RESID 44 (F): 6.824 0.137 ----- -1.760 -1.813 1.902 RESID 45 (L): -3.797 0.099 ----- -0.169 0.480 0.619 RESID 46 (D): 3.926 0.154 ----- 1.016 0.316 0.123 RESID 47 (A): 3.093 0.043 ----- -1.684 -1.182 0.124 RESID 48 (Q): -4.392 -0.274 ----- 1.820 0.305 -0.562 RESID 49 (K): -2.441 -0.336 ----- -0.164 -2.528 -0.534 RESID 50 (D): -3.994 -0.228 ----- -2.028 -0.022 -0.876 RESID 51 (V): -3.206 0.253 ----- -1.419 -0.036 -0.297 RESID 52 (D): -1.346 -0.048 ----- -0.560 0.761 -0.191 RESID 53 (A): 0.204 -0.189 ----- -0.430 0.227 -0.799 RESID 54 (V): -0.582 -0.214 ----- -0.423 0.493 -0.908 RESID 55 (D): -0.366 -0.173 ----- -0.060 0.071 -0.112 RESID 56 (K): -1.885 -0.121 ----- 0.266 -0.162 -0.080 RESID 57 (V): -1.624 -0.178 ----- 1.392 -0.279 -0.788 RESID 58 (M): -3.084 0.081 ----- -1.622 -0.452 0.213 RESID 59 (K): 1.706 0.055 ----- -0.074 0.702 0.702 RESID 60 (E): -1.712 -0.317 ----- 0.542 -1.379 -0.092 RESID 61 (L): -4.088 -0.143 ----- -0.382 -0.831 -1.081 RESID 62 (D): -2.231 0.077 ----- -1.034 0.489 -0.453 RESID 63 (E): 3.562 -0.204 ----- -0.007 -0.143 0.488 RESID 64 (N): -0.744 0.334 ----- -2.776 -0.402 -0.843 RESID 65 (G): -2.529 ----- ----- 0.812 ----- -1.109 RESID 66 (D): -5.009 0.065 ----- 0.085 -0.117 0.654 RESID 67 (G): -0.276 ----- ----- 0.753 ----- 0.133 RESID 68 (E): -1.620 0.222 ----- -0.195 1.220 0.374 RESID 69 (V): -5.210 0.144 ----- -0.610 -0.373 0.053 RESID 70 (D): 3.260 0.320 ----- -1.713 -0.251 0.137 RESID 71 (F): -0.859 0.145 ----- -0.223 0.913 0.586 RESID 72 (Q): -2.445 -0.357 ----- 1.642 0.527 -0.042 RESID 73 (E): -0.371 -0.038 ----- 0.471 0.978 -0.465 RESID 74 (Y): 2.159 0.153 ----- -0.749 -1.350 -0.157 RESID 75 (V): 2.316 -0.604 ----- 1.218 -1.019 0.812 RESID 76 (V): -0.989 -0.248 ----- 0.955 -0.166 -0.188 RESID 77 (L): 0.967 0.368 ----- -0.186 0.345 -0.536 RESID 78 (V): 5.215 -0.307 ----- 1.618 -0.063 1.236 RESID 79 (A): 2.075 -0.115 ----- 1.886 -0.609 1.871 RESID 80 (A): 0.555 0.109 ----- 0.371 -0.607 -0.208 RESID 81 (L): 2.406 0.427 ----- 1.032 1.484 0.879 RESID 82 (T): 1.524 -0.528 ----- 1.645 -1.328 1.203 RESID 83 (V): 2.788 -0.866 ----- 0.247 0.586 0.081 RESID 84 (A): -2.765 0.502 ----- -1.171 2.740 -0.179 RESID 85 (C): -1.268 -0.078 ----- 1.164 3.856 -0.665 RESID 86 (N): -2.029 -0.403 ----- -1.676 2.735 -0.271 RESID 87 (N): 5.631 0.101 ----- 1.123 1.130 1.679 RESID 88 (F): -0.379 1.018 ----- 0.336 0.911 1.354 RESID 89 (F): -3.494 -0.593 ----- 0.619 0.716 -0.630 RESID 90 (W): 0.317 0.010 ----- 1.485 4.926 -0.188 RESID 91 (E): 0.877 0.356 ----- -0.501 0.508 -0.117 RESID 92 (N): -0.552 0.062 ----- -0.726 0.007 0.119 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 90 Average Difference: -0.209 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: 0.012 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 91 Average Difference: -0.191 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 86 Average Difference: -0.030 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 90 Average Difference: -0.182 +/- 0.700 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.631 2.069 RESID 2 (S): HA 4.680 4.680 4.712 -0.032 RESID 2 (S): CA 57.280 57.280 57.547 -0.267 RESID 2 (S): CB 65.190 65.190 65.771 -0.581 RESID 2 (S): H 9.250 9.250 8.129 1.121 RESID 3 (E): N 122.910 122.910 123.143 -0.233 RESID 3 (E): HA 4.110 4.110 4.084 0.026 RESID 3 (E): CA 60.480 60.480 59.001 1.480 RESID 3 (E): CB 29.010 29.010 29.870 -0.860 RESID 3 (E): H 9.250 9.250 8.844 0.406 RESID 4 (L): N 121.150 121.150 116.747 4.403 RESID 4 (L): HA 4.050 4.050 4.054 -0.004 RESID 4 (L): CA 57.690 57.690 57.391 0.299 RESID 4 (L): CB 42.150 42.150 41.078 1.073 RESID 4 (L): H 8.940 8.940 7.859 1.081 RESID 5 (E): N 118.630 118.630 119.375 -0.745 RESID 5 (E): HA 3.240 3.240 4.004 -0.764 RESID 5 (E): CA 59.710 59.710 59.389 0.321 RESID 5 (E): CB 28.970 28.970 29.552 -0.582 RESID 5 (E): H 7.840 7.840 8.189 -0.349 RESID 6 (T): N 116.040 116.040 115.104 0.936 RESID 6 (T): HA 4.000 4.000 4.054 -0.054 RESID 6 (T): CA 66.620 66.620 65.345 1.275 RESID 6 (T): CB 68.650 68.650 68.330 0.320 RESID 6 (T): H 8.430 8.430 7.813 0.617 RESID 7 (A): N 125.730 125.730 124.737 0.993 RESID 7 (A): HA 4.270 4.270 4.062 0.208 RESID 7 (A): CA 55.590 55.590 55.010 0.580 RESID 7 (A): CB 18.150 18.150 18.479 -0.329 RESID 7 (A): H 8.290 8.290 7.241 1.049 RESID 8 (M): N 115.120 115.120 116.018 -0.898 RESID 8 (M): HA 4.870 4.870 4.152 0.718 RESID 8 (M): CA 56.540 56.540 58.961 -2.421 RESID 8 (M): CB 28.950 28.950 31.816 -2.865 RESID 8 (M): H 8.100 8.100 7.571 0.529 RESID 9 (E): N 120.560 120.560 118.191 2.369 RESID 9 (E): HA 4.110 4.110 4.075 0.035 RESID 9 (E): CA 60.480 60.480 59.342 1.139 RESID 9 (E): CB 28.840 28.840 28.946 -0.106 RESID 9 (E): H 8.710 8.710 7.941 0.769 RESID 10 (T): N 118.800 118.800 113.692 5.108 RESID 10 (T): HA 4.120 4.120 4.186 -0.066 RESID 10 (T): CA 67.230 67.230 66.000 1.230 RESID 10 (T): CB 67.570 67.570 68.509 -0.939 RESID 10 (T): H 8.470 8.470 8.438 0.032 RESID 11 (L): N 121.860 121.860 120.780 1.080 RESID 11 (L): HA 4.110 4.110 4.460 -0.350 RESID 11 (L): CA 60.480 60.480 57.627 2.853 RESID 11 (L): CB 41.940 41.940 40.836 1.104 RESID 11 (L): H 8.340 8.340 7.630 0.710 RESID 12 (I): N 121.270 121.270 119.276 1.994 RESID 12 (I): HA 3.550 3.550 4.106 -0.556 RESID 12 (I): CA 66.160 66.160 65.512 0.648 RESID 12 (I): CB 38.400 38.400 37.915 0.485 RESID 12 (I): H 8.480 8.480 7.785 0.695 RESID 13 (N): N 120.510 120.510 119.361 1.149 RESID 13 (N): HA 4.350 4.350 4.442 -0.092 RESID 13 (N): CA 56.490 56.490 56.362 0.128 RESID 13 (N): CB 37.940 37.940 37.927 0.013 RESID 13 (N): H 8.690 8.690 7.872 0.818 RESID 14 (V): N 121.990 121.990 118.368 3.622 RESID 14 (V): HA 3.870 3.870 3.955 -0.085 RESID 14 (V): CA 66.550 66.550 64.496 2.054 RESID 14 (V): CB 31.710 31.710 32.433 -0.723 RESID 14 (V): H 8.880 8.880 7.400 1.480 RESID 15 (F): N 120.470 120.470 120.155 0.315 RESID 15 (F): HA 3.570 3.570 3.742 -0.172 RESID 15 (F): CA 62.480 62.480 60.888 1.592 RESID 15 (F): CB 39.500 39.500 39.289 0.211 RESID 15 (F): H 7.480 7.480 8.200 -0.720 RESID 16 (H): N 118.280 118.280 116.298 1.982 RESID 16 (H): HA 5.250 5.250 4.398 0.852 RESID 16 (H): CA 54.970 54.970 58.050 -3.079 RESID 16 (H): CB 30.130 30.130 30.636 -0.506 RESID 16 (H): H 9.270 9.270 8.463 0.807 RESID 17 (A): N 121.080 121.080 123.527 -2.447 RESID 17 (A): HA 3.840 3.840 4.047 -0.207 RESID 17 (A): CA 54.440 54.440 54.531 -0.091 RESID 17 (A): CB 17.600 17.600 18.747 -1.147 RESID 17 (A): H 8.160 8.160 7.444 0.716 RESID 18 (H): N 112.570 112.570 114.182 -1.612 RESID 18 (H): HA 4.350 4.350 4.575 -0.225 RESID 18 (H): CA 56.490 56.490 54.687 1.803 RESID 18 (H): CB 30.990 30.990 29.528 1.462 RESID 18 (H): H 7.410 7.410 7.615 -0.205 RESID 19 (S): HA 4.110 4.110 4.231 -0.121 RESID 19 (S): CA 60.480 60.480 58.489 1.991 RESID 19 (S): CB 61.800 61.800 62.651 -0.851 RESID 20 (G): N 106.720 106.720 112.959 -6.239 RESID 20 (G): CA 45.240 45.240 45.178 0.062 RESID 20 (G): H 8.260 8.260 8.151 0.109 RESID 21 (K): N 120.240 120.240 121.193 -0.953 RESID 21 (K): HA 3.990 3.990 3.993 -0.003 RESID 21 (K): CA 58.460 58.460 58.468 -0.008 RESID 21 (K): CB 32.500 32.500 31.959 0.541 RESID 21 (K): H 7.640 7.640 7.886 -0.246 RESID 22 (E): N 117.060 117.060 118.364 -1.304 RESID 22 (E): HA 4.430 4.430 4.109 0.321 RESID 22 (E): CA 55.380 55.380 58.038 -2.659 RESID 22 (E): CB 31.040 31.040 29.739 1.301 RESID 22 (E): H 7.840 7.840 8.397 -0.557 RESID 23 (G): N 107.770 107.770 105.294 2.476 RESID 23 (G): CA 45.830 45.830 44.792 1.038 RESID 23 (G): H 8.100 8.100 8.393 -0.293 RESID 24 (D): N 122.990 122.990 120.774 2.216 RESID 24 (D): HA 4.580 4.580 4.952 -0.372 RESID 24 (D): CA 53.610 53.610 52.995 0.615 RESID 24 (D): CB 42.360 42.360 42.635 -0.275 RESID 24 (D): H 8.190 8.190 8.077 0.113 RESID 25 (K): N 124.920 124.920 120.028 4.892 RESID 25 (K): HA 4.090 4.090 4.161 -0.071 RESID 25 (K): CA 57.370 57.370 57.550 -0.180 RESID 25 (K): CB 32.010 32.010 32.873 -0.863 RESID 25 (K): H 8.440 8.440 8.488 -0.048 RESID 26 (Y): N 117.220 117.220 116.630 0.590 RESID 26 (Y): HA 5.120 5.120 4.689 0.431 RESID 26 (Y): CA 57.380 57.380 57.604 -0.224 RESID 26 (Y): CB 37.700 37.700 38.401 -0.702 RESID 26 (Y): H 8.490 8.490 8.038 0.452 RESID 27 (K): N 118.300 118.300 117.856 0.444 RESID 27 (K): HA 5.490 5.490 5.377 0.113 RESID 27 (K): CA 53.820 53.820 54.246 -0.426 RESID 27 (K): CB 37.460 37.460 36.856 0.604 RESID 27 (K): H 7.870 7.870 7.319 0.551 RESID 28 (L): N 121.380 121.380 120.636 0.744 RESID 28 (L): HA 4.730 4.730 4.689 0.041 RESID 28 (L): CA 52.820 52.820 54.428 -1.608 RESID 28 (L): CB 46.370 46.370 45.806 0.564 RESID 28 (L): H 8.830 8.830 8.851 -0.021 RESID 29 (S): N 120.620 120.620 115.465 5.155 RESID 29 (S): HA 5.030 5.030 5.075 -0.045 RESID 29 (S): CA 57.890 57.890 58.310 -0.420 RESID 29 (S): CB 64.270 64.270 64.424 -0.154 RESID 29 (S): H 8.940 8.940 8.703 0.237 RESID 30 (K): N 124.430 124.430 123.358 1.072 RESID 30 (K): HA 3.870 3.870 4.109 -0.239 RESID 30 (K): CA 61.630 61.630 60.517 1.113 RESID 30 (K): CB 31.710 31.710 32.603 -0.893 RESID 30 (K): H 8.820 8.820 8.521 0.299 RESID 31 (K): N 120.230 120.230 119.427 0.803 RESID 31 (K): HA 4.170 4.170 3.888 0.282 RESID 31 (K): CA 59.340 59.340 59.649 -0.309 RESID 31 (K): CB 32.500 32.500 31.312 1.188 RESID 31 (K): H 8.730 8.730 8.382 0.348 RESID 32 (E): N 121.570 121.570 119.950 1.620 RESID 32 (E): HA 4.100 4.100 3.985 0.115 RESID 32 (E): CA 58.040 58.040 59.243 -1.203 RESID 32 (E): CB 28.670 28.670 28.862 -0.192 RESID 32 (E): H 7.780 7.780 8.545 -0.765 RESID 33 (L): N 121.620 121.620 119.518 2.102 RESID 33 (L): HA 4.000 4.000 3.917 0.083 RESID 33 (L): CA 57.290 57.290 57.457 -0.167 RESID 33 (L): CB 40.500 40.500 41.877 -1.377 RESID 33 (L): H 8.910 8.910 7.708 1.202 RESID 34 (K): N 120.460 120.460 119.582 0.878 RESID 34 (K): HA 3.620 3.620 3.947 -0.327 RESID 34 (K): CA 60.940 60.940 59.705 1.235 RESID 34 (K): CB 31.410 31.410 32.213 -0.803 RESID 34 (K): H 8.440 8.440 8.478 -0.038 RESID 35 (E): N 117.190 117.190 118.821 -1.631 RESID 35 (E): HA 4.070 4.070 4.426 -0.356 RESID 35 (E): CA 59.270 59.270 58.933 0.337 RESID 35 (E): CB 29.030 29.030 29.913 -0.883 RESID 35 (E): H 7.200 7.200 8.204 -1.004 RESID 36 (L): N 122.760 122.760 117.825 4.935 RESID 36 (L): HA 3.760 3.760 4.261 -0.501 RESID 36 (L): CA 59.000 59.000 57.598 1.402 RESID 36 (L): CB 42.280 42.280 41.572 0.708 RESID 36 (L): H 8.310 8.310 7.492 0.818 RESID 37 (L): N 120.220 120.220 118.790 1.430 RESID 37 (L): HA 3.680 3.680 4.309 -0.629 RESID 37 (L): CA 58.320 58.320 57.497 0.823 RESID 37 (L): CB 41.520 41.520 42.710 -1.190 RESID 37 (L): H 8.820 8.820 8.704 0.116 RESID 38 (Q): N 113.470 113.470 117.153 -3.683 RESID 38 (Q): HA 3.760 3.760 4.203 -0.443 RESID 38 (Q): CA 59.000 59.000 58.084 0.916 RESID 38 (Q): CB 28.860 28.860 28.586 0.274 RESID 38 (Q): H 8.110 8.110 7.944 0.166 RESID 39 (T): N 109.960 109.960 112.381 -2.421 RESID 39 (T): HA 4.290 4.290 4.412 -0.122 RESID 39 (T): CA 64.560 64.560 62.696 1.864 RESID 39 (T): CB 69.750 69.750 69.228 0.522 RESID 39 (T): H 7.720 7.720 7.680 0.040 RESID 40 (E): N 118.420 118.420 119.978 -1.558 RESID 40 (E): HA 4.720 4.720 4.395 0.325 RESID 40 (E): CA 56.790 56.790 57.220 -0.430 RESID 40 (E): CB 30.200 30.200 31.780 -1.580 RESID 40 (E): H 9.020 9.020 8.182 0.838 RESID 41 (L): N 119.120 119.120 119.036 0.084 RESID 41 (L): HA 5.130 5.130 4.628 0.502 RESID 41 (L): CA 53.160 53.160 55.146 -1.986 RESID 41 (L): CB 42.040 42.040 44.458 -2.418 RESID 41 (L): H 7.760 7.760 7.547 0.213 RESID 42 (S): N 112.960 112.960 116.282 -3.322 RESID 42 (S): HA 3.870 3.870 4.104 -0.234 RESID 42 (S): CA 61.630 61.630 59.262 2.368 RESID 42 (S): CB 62.790 62.790 61.546 1.244 RESID 42 (S): H 6.940 6.940 8.135 -1.195 RESID 43 (G): N 114.580 114.580 110.395 4.185 RESID 43 (G): CA 46.780 46.780 45.110 1.670 RESID 43 (G): H 9.250 9.250 8.535 0.715 RESID 44 (F): N 124.560 124.560 118.684 5.876 RESID 44 (F): HA 4.590 4.590 4.344 0.246 RESID 44 (F): CA 57.480 57.480 58.960 -1.480 RESID 44 (F): CB 35.950 35.950 38.487 -2.537 RESID 44 (F): H 8.320 8.320 7.201 1.119 RESID 45 (L): N 116.140 116.140 119.998 -3.858 RESID 45 (L): HA 4.170 4.170 4.021 0.149 RESID 45 (L): CA 57.370 57.370 57.767 -0.397 RESID 45 (L): CB 41.250 41.250 40.999 0.251 RESID 45 (L): H 8.650 8.650 7.771 0.879 RESID 46 (D): N 119.960 119.960 117.448 2.512 RESID 46 (D): HA 4.710 4.710 4.560 0.150 RESID 46 (D): CA 55.640 55.640 55.410 0.230 RESID 46 (D): CB 41.520 41.520 41.102 0.418 RESID 46 (D): H 7.730 7.730 8.000 -0.270 RESID 47 (A): N 124.260 124.260 120.927 3.333 RESID 47 (A): HA 4.620 4.620 4.477 0.143 RESID 47 (A): CA 50.510 50.510 52.471 -1.961 RESID 47 (A): CB 18.850 18.850 20.703 -1.853 RESID 47 (A): H 7.740 7.740 7.779 -0.039 RESID 48 (Q): N 117.380 117.380 117.994 -0.614 RESID 48 (Q): HA 4.090 4.090 4.043 0.047 RESID 48 (Q): CA 57.370 57.370 56.438 0.932 RESID 48 (Q): CB 30.470 30.470 27.759 2.711 RESID 48 (Q): H 7.650 7.650 8.518 -0.868 RESID 49 (K): N 121.400 121.400 120.449 0.951 RESID 49 (K): HA 4.130 4.130 4.272 -0.142 RESID 49 (K): CA 56.240 56.240 56.345 -0.105 RESID 49 (K): CB 30.920 30.920 32.780 -1.860 RESID 49 (K): H 8.000 8.000 8.237 -0.237 RESID 50 (D): N 119.180 119.180 122.795 -3.615 RESID 50 (D): HA 4.660 4.660 4.958 -0.298 RESID 50 (D): CA 51.600 51.600 53.683 -2.083 RESID 50 (D): CB 39.860 39.860 39.922 -0.062 RESID 50 (D): H 7.500 7.500 7.809 -0.309 RESID 51 (V): N 122.100 122.100 124.988 -2.888 RESID 51 (V): HA 3.860 3.860 3.653 0.207 RESID 51 (V): CA 64.750 64.750 66.787 -2.037 RESID 51 (V): CB 31.970 31.970 31.596 0.374 RESID 51 (V): H 7.670 7.670 8.129 -0.459 RESID 52 (D): N 119.490 119.490 119.718 -0.228 RESID 52 (D): HA 4.350 4.350 4.360 -0.010 RESID 52 (D): CA 57.160 57.160 57.659 -0.499 RESID 52 (D): CB 40.600 40.600 40.747 -0.147 RESID 52 (D): H 8.130 8.130 8.515 -0.385 RESID 53 (A): N 122.220 122.220 121.858 0.362 RESID 53 (A): HA 4.020 4.020 4.298 -0.278 RESID 53 (A): CA 54.560 54.560 54.882 -0.322 RESID 53 (A): CB 18.740 18.740 18.890 -0.150 RESID 53 (A): H 7.540 7.540 7.678 -0.138 RESID 54 (V): N 118.080 118.080 119.154 -1.074 RESID 54 (V): HA 3.350 3.350 3.622 -0.272 RESID 54 (V): CA 66.580 66.580 66.787 -0.207 RESID 54 (V): CB 31.720 31.720 30.896 0.824 RESID 54 (V): H 7.310 7.310 8.397 -1.087 RESID 55 (D): N 119.630 119.630 119.599 0.031 RESID 55 (D): HA 4.280 4.280 4.486 -0.206 RESID 55 (D): CA 57.380 57.380 57.241 0.139 RESID 55 (D): CB 40.910 40.910 40.799 0.111 RESID 55 (D): H 8.530 8.530 8.851 -0.321 RESID 56 (K): N 118.060 118.060 119.933 -1.873 RESID 56 (K): HA 3.930 3.930 4.131 -0.201 RESID 56 (K): CA 59.820 59.820 59.327 0.493 RESID 56 (K): CB 32.500 32.500 32.710 -0.210 RESID 56 (K): H 7.950 7.950 7.472 0.478 RESID 57 (V): N 119.310 119.310 121.253 -1.943 RESID 57 (V): HA 3.720 3.720 4.002 -0.282 RESID 57 (V): CA 66.060 66.060 64.211 1.849 RESID 57 (V): CB 32.090 32.090 31.957 0.133 RESID 57 (V): H 7.280 7.280 8.102 -0.822 RESID 58 (M): N 115.980 115.980 119.389 -3.409 RESID 58 (M): HA 4.090 4.090 4.039 0.051 RESID 58 (M): CA 57.370 57.370 59.222 -1.852 RESID 58 (M): CB 31.310 31.310 31.732 -0.422 RESID 58 (M): H 8.360 8.360 8.310 0.050 RESID 59 (K): N 118.900 118.900 117.270 1.630 RESID 59 (K): HA 4.070 4.070 4.035 0.035 RESID 59 (K): CA 59.270 59.270 59.326 -0.056 RESID 59 (K): CB 32.510 32.510 31.779 0.731 RESID 59 (K): H 8.620 8.620 7.764 0.856 RESID 60 (E): N 119.830 119.830 120.961 -1.131 RESID 60 (E): HA 4.070 4.070 4.344 -0.274 RESID 60 (E): CA 59.270 59.270 58.586 0.684 RESID 60 (E): CB 28.660 28.660 30.141 -1.481 RESID 60 (E): H 7.430 7.430 7.514 -0.084 RESID 61 (L): N 116.920 116.920 120.763 -3.843 RESID 61 (L): HA 3.950 3.950 4.174 -0.224 RESID 61 (L): CA 57.270 57.270 57.394 -0.124 RESID 61 (L): CB 40.550 40.550 41.713 -1.163 RESID 61 (L): H 7.580 7.580 8.545 -0.965 RESID 62 (D): N 116.060 116.060 117.887 -1.827 RESID 62 (D): HA 4.460 4.460 4.389 0.071 RESID 62 (D): CA 56.160 56.160 56.915 -0.755 RESID 62 (D): CB 41.640 41.640 41.270 0.370 RESID 62 (D): H 7.610 7.610 8.438 -0.828 RESID 63 (E): N 118.870 118.870 114.691 4.179 RESID 63 (E): HA 4.100 4.100 4.338 -0.238 RESID 63 (E): CA 58.040 58.040 57.558 0.482 RESID 63 (E): CB 30.050 30.050 30.169 -0.119 RESID 63 (E): H 8.120 8.120 7.692 0.428 RESID 64 (N): N 117.720 117.720 118.573 -0.853 RESID 64 (N): HA 5.160 5.160 4.892 0.268 RESID 64 (N): CA 51.930 51.930 53.384 -1.454 RESID 64 (N): CB 38.650 38.650 39.032 -0.383 RESID 64 (N): H 7.720 7.720 7.856 -0.136 RESID 65 (G): N 107.110 107.110 109.474 -2.364 RESID 65 (G): CA 47.910 47.910 46.592 1.319 RESID 65 (G): H 7.750 7.750 7.937 -0.187 RESID 66 (D): N 115.600 115.600 119.878 -4.278 RESID 66 (D): HA 4.840 4.840 4.743 0.097 RESID 66 (D): CA 54.050 54.050 54.336 -0.286 RESID 66 (D): CB 40.600 40.600 41.022 -0.422 RESID 66 (D): H 8.320 8.320 7.769 0.551 RESID 67 (G): N 109.220 109.220 108.900 0.320 RESID 67 (G): CA 44.810 44.810 44.532 0.278 RESID 67 (G): H 8.260 8.260 8.005 0.255 RESID 68 (E): N 117.450 117.450 119.148 -1.698 RESID 68 (E): HA 5.250 5.250 4.970 0.280 RESID 68 (E): CA 54.970 54.970 55.313 -0.343 RESID 68 (E): CB 33.920 33.920 32.627 1.293 RESID 68 (E): H 8.500 8.500 8.419 0.081 RESID 69 (V): N 115.390 115.390 115.120 0.270 RESID 69 (V): HA 4.970 4.970 4.635 0.335 RESID 69 (V): CA 59.130 59.130 59.891 -0.761 RESID 69 (V): CB 35.090 35.090 35.010 0.080 RESID 69 (V): H 9.190 9.190 9.195 -0.005 RESID 70 (D): N 120.970 120.970 117.540 3.430 RESID 70 (D): HA 5.570 5.570 5.184 0.386 RESID 70 (D): CA 51.040 51.040 52.642 -1.602 RESID 70 (D): CB 42.740 42.740 42.977 -0.237 RESID 70 (D): H 8.300 8.300 8.237 0.063 RESID 71 (F): N 119.360 119.360 120.071 -0.711 RESID 71 (F): HA 3.480 3.480 3.268 0.212 RESID 71 (F): CA 61.500 61.500 61.408 0.092 RESID 71 (F): CB 40.600 40.600 39.710 0.890 RESID 71 (F): H 9.520 9.520 8.995 0.525 RESID 72 (Q): N 116.880 116.880 119.235 -2.355 RESID 72 (Q): HA 3.420 3.420 3.919 -0.499 RESID 72 (Q): CA 60.780 60.780 59.121 1.659 RESID 72 (Q): CB 28.980 28.980 28.504 0.476 RESID 72 (Q): H 8.180 8.180 8.259 -0.079 RESID 73 (E): N 119.720 119.720 120.284 -0.564 RESID 73 (E): HA 3.990 3.990 4.045 -0.055 RESID 73 (E): CA 59.190 59.190 58.821 0.369 RESID 73 (E): CB 30.470 30.470 29.500 0.970 RESID 73 (E): H 8.250 8.250 8.595 -0.345 RESID 74 (Y): N 122.440 122.440 120.315 2.125 RESID 74 (Y): HA 4.340 4.340 4.196 0.144 RESID 74 (Y): CA 60.270 60.270 60.882 -0.612 RESID 74 (Y): CB 36.820 36.820 38.226 -1.406 RESID 74 (Y): H 8.250 8.250 8.104 0.146 RESID 75 (V): N 120.220 120.220 117.453 2.767 RESID 75 (V): HA 2.660 2.660 3.356 -0.696 RESID 75 (V): CA 66.980 66.980 66.262 0.718 RESID 75 (V): CB 30.480 30.480 31.238 -0.758 RESID 75 (V): H 8.010 8.010 7.220 0.790 RESID 76 (V): N 119.350 119.350 120.618 -1.268 RESID 76 (V): HA 3.350 3.350 3.747 -0.397 RESID 76 (V): CA 66.610 66.610 65.365 1.245 RESID 76 (V): CB 31.710 31.710 31.933 -0.223 RESID 76 (V): H 7.540 7.540 7.861 -0.321 RESID 77 (L): N 121.420 121.420 120.780 0.640 RESID 77 (L): HA 4.180 4.180 3.918 0.262 RESID 77 (L): CA 58.260 58.260 58.231 0.029 RESID 77 (L): CB 41.950 41.950 41.552 0.398 RESID 77 (L): H 7.760 7.760 8.113 -0.353 RESID 78 (V): N 119.530 119.530 116.129 3.401 RESID 78 (V): HA 3.440 3.440 3.776 -0.336 RESID 78 (V): CA 67.230 67.230 65.318 1.912 RESID 78 (V): CB 31.410 31.410 30.509 0.901 RESID 78 (V): H 8.370 8.370 7.205 1.165 RESID 79 (A): N 125.030 125.030 123.563 1.467 RESID 79 (A): HA 4.030 4.030 4.099 -0.069 RESID 79 (A): CA 56.070 56.070 54.275 1.795 RESID 79 (A): CB 18.020 18.020 18.377 -0.357 RESID 79 (A): H 9.070 9.070 7.206 1.864 RESID 80 (A): N 122.060 122.060 121.592 0.468 RESID 80 (A): HA 3.990 3.990 3.890 0.100 RESID 80 (A): CA 55.380 55.380 54.998 0.382 RESID 80 (A): CB 17.560 17.560 18.169 -0.609 RESID 80 (A): H 8.350 8.350 8.499 -0.149 RESID 81 (L): N 117.650 117.650 115.784 1.866 RESID 81 (L): HA 4.050 4.050 3.888 0.162 RESID 81 (L): CA 57.690 57.690 57.315 0.375 RESID 81 (L): CB 41.830 41.830 41.487 0.343 RESID 81 (L): H 8.060 8.060 7.490 0.570 RESID 82 (T): N 117.560 117.560 115.482 2.078 RESID 82 (T): HA 3.680 3.680 1.988 1.692 RESID 82 (T): CA 68.820 68.820 65.762 3.058 RESID 82 (T): CB 67.570 67.570 67.776 -0.206 RESID 82 (T): H 8.320 8.320 7.045 1.275 RESID 83 (V): N 121.390 121.390 118.957 2.433 RESID 83 (V): HA 3.090 3.090 3.499 -0.409 RESID 83 (V): CA 65.120 65.120 66.041 -0.921 RESID 83 (V): CB 30.880 30.880 30.481 0.399 RESID 83 (V): H 8.000 8.000 7.677 0.323 RESID 84 (A): N 116.970 116.970 121.195 -4.225 RESID 84 (A): HA 4.580 4.580 3.923 0.657 RESID 84 (A): CA 53.640 53.640 54.957 -1.317 RESID 84 (A): CB 20.820 20.820 18.107 2.713 RESID 84 (A): H 7.100 7.100 7.336 -0.236 RESID 85 (C): N 112.170 112.170 115.163 -2.993 RESID 85 (C): HA 4.540 4.540 4.357 0.183 RESID 85 (C): CA 60.330 60.330 61.403 -1.073 RESID 85 (C): CB 32.390 32.390 28.844 3.546 RESID 85 (C): H 7.360 7.360 7.622 -0.262 RESID 86 (N): N 118.980 118.980 118.991 -0.011 RESID 86 (N): HA 4.480 4.480 4.523 -0.043 RESID 86 (N): CA 54.750 54.750 56.486 -1.736 RESID 86 (N): CB 42.110 42.110 38.542 3.568 RESID 86 (N): H 8.440 8.440 8.428 0.012 RESID 87 (N): N 124.820 124.820 119.031 5.789 RESID 87 (N): HA 4.350 4.350 4.268 0.082 RESID 87 (N): CA 56.490 56.490 55.361 1.129 RESID 87 (N): CB 38.330 38.330 37.552 0.778 RESID 87 (N): H 9.210 9.210 7.335 1.875 RESID 88 (F): N 120.560 120.560 119.673 0.887 RESID 88 (F): HA 4.110 4.110 2.975 1.135 RESID 88 (F): CA 60.480 60.480 60.092 0.388 RESID 88 (F): CB 39.460 39.460 38.404 1.056 RESID 88 (F): H 8.690 8.690 7.271 1.419 RESID 89 (F): N 112.650 112.650 117.360 -4.710 RESID 89 (F): HA 3.760 3.760 4.312 -0.552 RESID 89 (F): CA 59.000 59.000 58.808 0.192 RESID 89 (F): CB 39.020 39.020 38.078 0.942 RESID 89 (F): H 7.440 7.440 8.110 -0.670 RESID 90 (W): N 118.650 118.650 117.714 0.936 RESID 90 (W): HA 4.590 4.590 4.451 0.139 RESID 90 (W): CA 56.300 56.300 55.153 1.147 RESID 90 (W): CB 31.450 31.450 27.332 4.118 RESID 90 (W): H 7.360 7.360 7.255 0.105 RESID 91 (E): N 121.410 121.410 120.157 1.253 RESID 91 (E): HA 4.350 4.350 4.189 0.161 RESID 91 (E): CA 56.490 56.490 56.786 -0.296 RESID 91 (E): CB 30.470 30.470 29.922 0.548 RESID 91 (E): H 7.820 7.820 8.061 -0.241 RESID 92 (N): N 120.680 120.680 120.477 0.203 RESID 92 (N): HA 4.730 4.730 4.714 0.016 RESID 92 (N): CA 52.820 52.820 52.974 -0.154 RESID 92 (N): CB 39.010 39.010 38.956 0.054 RESID 92 (N): H 8.590 8.590 8.435 0.154 N HA C CA CB H RESID 3 (E): -0.233 0.026 ----- 1.480 -0.860 0.406 RESID 4 (L): 4.403 -0.004 ----- 0.299 1.073 1.081 RESID 5 (E): -0.745 -0.764 ----- 0.321 -0.582 -0.349 RESID 6 (T): 0.936 -0.054 ----- 1.275 0.320 0.617 RESID 7 (A): 0.993 0.208 ----- 0.580 -0.329 1.049 RESID 8 (M): -0.898 0.718 ----- -2.421 -2.865 0.529 RESID 9 (E): 2.369 0.035 ----- 1.139 -0.106 0.769 RESID 10 (T): 5.108 -0.066 ----- 1.230 -0.939 0.032 RESID 11 (L): 1.080 -0.350 ----- 2.853 1.104 0.710 RESID 12 (I): 1.994 -0.556 ----- 0.648 0.485 0.695 RESID 13 (N): 1.149 -0.092 ----- 0.128 0.013 0.818 RESID 14 (V): 3.622 -0.085 ----- 2.054 -0.723 1.480 RESID 15 (F): 0.315 -0.172 ----- 1.592 0.211 -0.720 RESID 16 (H): 1.982 0.852 ----- -3.079 -0.506 0.807 RESID 17 (A): -2.447 -0.207 ----- -0.091 -1.147 0.716 RESID 18 (H): -1.612 -0.225 ----- 1.803 1.462 -0.205 RESID 19 (S): ----- -0.121 ----- 1.991 -0.851 ----- RESID 20 (G): -6.239 ----- ----- 0.062 ----- 0.109 RESID 21 (K): -0.953 -0.003 ----- -0.008 0.541 -0.246 RESID 22 (E): -1.304 0.321 ----- -2.659 1.301 -0.557 RESID 23 (G): 2.476 ----- ----- 1.038 ----- -0.293 RESID 24 (D): 2.216 -0.372 ----- 0.615 -0.275 0.113 RESID 25 (K): 4.892 -0.071 ----- -0.180 -0.863 -0.048 RESID 26 (Y): 0.590 0.431 ----- -0.224 -0.702 0.452 RESID 27 (K): 0.444 0.113 ----- -0.426 0.604 0.551 RESID 28 (L): 0.744 0.041 ----- -1.608 0.564 -0.021 RESID 29 (S): 5.155 -0.045 ----- -0.420 -0.154 0.237 RESID 30 (K): 1.072 -0.239 ----- 1.113 -0.893 0.299 RESID 31 (K): 0.803 0.282 ----- -0.309 1.188 0.348 RESID 32 (E): 1.620 0.115 ----- -1.203 -0.192 -0.765 RESID 33 (L): 2.102 0.083 ----- -0.167 -1.377 1.202 RESID 34 (K): 0.878 -0.327 ----- 1.235 -0.803 -0.038 RESID 35 (E): -1.631 -0.356 ----- 0.337 -0.883 -1.004 RESID 36 (L): 4.935 -0.501 ----- 1.402 0.708 0.818 RESID 37 (L): 1.430 -0.629 ----- 0.823 -1.190 0.116 RESID 38 (Q): -3.683 -0.443 ----- 0.916 0.274 0.166 RESID 39 (T): -2.421 -0.122 ----- 1.864 0.522 0.040 RESID 40 (E): -1.558 0.325 ----- -0.430 -1.580 0.838 RESID 41 (L): 0.084 0.502 ----- -1.986 -2.418 0.213 RESID 42 (S): -3.322 -0.234 ----- 2.368 1.244 -1.195 RESID 43 (G): 4.185 ----- ----- 1.670 ----- 0.715 RESID 44 (F): 5.876 0.246 ----- -1.480 -2.537 1.119 RESID 45 (L): -3.858 0.149 ----- -0.397 0.251 0.879 RESID 46 (D): 2.512 0.150 ----- 0.230 0.418 -0.270 RESID 47 (A): 3.333 0.143 ----- -1.961 -1.853 -0.039 RESID 48 (Q): -0.614 0.047 ----- 0.932 2.711 -0.868 RESID 49 (K): 0.951 -0.142 ----- -0.105 -1.860 -0.237 RESID 50 (D): -3.615 -0.298 ----- -2.083 -0.062 -0.309 RESID 51 (V): -2.888 0.207 ----- -2.037 0.374 -0.459 RESID 52 (D): -0.228 -0.010 ----- -0.499 -0.147 -0.385 RESID 53 (A): 0.362 -0.278 ----- -0.322 -0.150 -0.138 RESID 54 (V): -1.074 -0.272 ----- -0.207 0.824 -1.087 RESID 55 (D): 0.031 -0.206 ----- 0.139 0.111 -0.321 RESID 56 (K): -1.873 -0.201 ----- 0.493 -0.210 0.478 RESID 57 (V): -1.943 -0.282 ----- 1.849 0.133 -0.822 RESID 58 (M): -3.409 0.051 ----- -1.852 -0.422 0.050 RESID 59 (K): 1.630 0.035 ----- -0.056 0.731 0.856 RESID 60 (E): -1.131 -0.274 ----- 0.684 -1.481 -0.084 RESID 61 (L): -3.843 -0.224 ----- -0.124 -1.163 -0.965 RESID 62 (D): -1.827 0.071 ----- -0.755 0.370 -0.828 RESID 63 (E): 4.179 -0.238 ----- 0.482 -0.119 0.428 RESID 64 (N): -0.853 0.268 ----- -1.454 -0.383 -0.136 RESID 65 (G): -2.364 ----- ----- 1.319 ----- -0.187 RESID 66 (D): -4.278 0.097 ----- -0.286 -0.422 0.551 RESID 67 (G): 0.320 ----- ----- 0.278 ----- 0.255 RESID 68 (E): -1.698 0.280 ----- -0.343 1.293 0.081 RESID 69 (V): 0.270 0.335 ----- -0.761 0.080 -0.005 RESID 70 (D): 3.430 0.386 ----- -1.602 -0.237 0.063 RESID 71 (F): -0.711 0.212 ----- 0.092 0.890 0.525 RESID 72 (Q): -2.355 -0.499 ----- 1.659 0.476 -0.079 RESID 73 (E): -0.564 -0.055 ----- 0.369 0.970 -0.345 RESID 74 (Y): 2.125 0.144 ----- -0.612 -1.406 0.146 RESID 75 (V): 2.767 -0.696 ----- 0.718 -0.758 0.790 RESID 76 (V): -1.268 -0.397 ----- 1.245 -0.223 -0.321 RESID 77 (L): 0.640 0.262 ----- 0.029 0.398 -0.353 RESID 78 (V): 3.401 -0.336 ----- 1.912 0.901 1.165 RESID 79 (A): 1.467 -0.069 ----- 1.795 -0.357 1.864 RESID 80 (A): 0.468 0.100 ----- 0.382 -0.609 -0.149 RESID 81 (L): 1.866 0.162 ----- 0.375 0.343 0.570 RESID 82 (T): 2.078 1.692 ----- 3.058 -0.206 1.275 RESID 83 (V): 2.433 -0.409 ----- -0.921 0.399 0.323 RESID 84 (A): -4.225 0.657 ----- -1.317 2.713 -0.236 RESID 85 (C): -2.993 0.183 ----- -1.073 3.546 -0.262 RESID 86 (N): -0.011 -0.043 ----- -1.736 3.568 0.012 RESID 87 (N): 5.789 0.082 ----- 1.129 0.778 1.875 RESID 88 (F): 0.887 1.135 ----- 0.388 1.056 1.419 RESID 89 (F): -4.710 -0.552 ----- 0.192 0.942 -0.670 RESID 90 (W): 0.936 0.139 ----- 1.147 4.118 0.105 RESID 91 (E): 1.253 0.161 ----- -0.296 0.548 -0.241 RESID 92 (N): 0.203 0.016 ----- -0.154 0.054 0.154 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 90 Average Difference: -0.327 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 96 Average Difference: -0.015 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 91 Average Difference: -0.152 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 86 Average Difference: -0.060 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 90 Average Difference: -0.187 +/- 0.655 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 115.855 2.845 RESID 2 (S): HA 4.680 4.680 4.568 0.112 RESID 2 (S): CA 57.280 57.280 57.546 -0.266 RESID 2 (S): CB 65.190 65.190 65.394 -0.204 RESID 2 (S): H 9.250 9.250 7.969 1.281 RESID 3 (E): N 122.910 122.910 121.897 1.013 RESID 3 (E): HA 4.110 4.110 4.173 -0.063 RESID 3 (E): CA 60.480 60.480 58.980 1.500 RESID 3 (E): CB 29.010 29.010 29.766 -0.756 RESID 3 (E): H 9.250 9.250 8.815 0.435 RESID 4 (L): N 121.150 121.150 117.803 3.347 RESID 4 (L): HA 4.050 4.050 4.048 0.002 RESID 4 (L): CA 57.690 57.690 57.651 0.039 RESID 4 (L): CB 42.150 42.150 41.231 0.919 RESID 4 (L): H 8.940 8.940 8.197 0.743 RESID 5 (E): N 118.630 118.630 119.557 -0.927 RESID 5 (E): HA 3.240 3.240 4.005 -0.765 RESID 5 (E): CA 59.710 59.710 59.616 0.094 RESID 5 (E): CB 28.970 28.970 29.275 -0.305 RESID 5 (E): H 7.840 7.840 8.649 -0.809 RESID 6 (T): N 116.040 116.040 115.682 0.358 RESID 6 (T): HA 4.000 4.000 4.022 -0.022 RESID 6 (T): CA 66.620 66.620 65.737 0.882 RESID 6 (T): CB 68.650 68.650 68.276 0.374 RESID 6 (T): H 8.430 8.430 7.756 0.674 RESID 7 (A): N 125.730 125.730 125.226 0.504 RESID 7 (A): HA 4.270 4.270 4.110 0.160 RESID 7 (A): CA 55.590 55.590 54.872 0.718 RESID 7 (A): CB 18.150 18.150 18.468 -0.319 RESID 7 (A): H 8.290 8.290 7.657 0.633 RESID 8 (M): N 115.120 115.120 116.213 -1.093 RESID 8 (M): HA 4.870 4.870 4.155 0.715 RESID 8 (M): CA 56.540 56.540 58.806 -2.266 RESID 8 (M): CB 28.950 28.950 31.985 -3.035 RESID 8 (M): H 8.100 8.100 7.644 0.456 RESID 9 (E): N 120.560 120.560 118.900 1.660 RESID 9 (E): HA 4.110 4.110 4.047 0.063 RESID 9 (E): CA 60.480 60.480 59.484 0.996 RESID 9 (E): CB 28.840 28.840 28.961 -0.121 RESID 9 (E): H 8.710 8.710 7.975 0.735 RESID 10 (T): N 118.800 118.800 113.969 4.831 RESID 10 (T): HA 4.120 4.120 4.154 -0.034 RESID 10 (T): CA 67.230 67.230 65.486 1.744 RESID 10 (T): CB 67.570 67.570 68.490 -0.920 RESID 10 (T): H 8.470 8.470 7.916 0.554 RESID 11 (L): N 121.860 121.860 120.041 1.819 RESID 11 (L): HA 4.110 4.110 4.232 -0.122 RESID 11 (L): CA 60.480 60.480 57.783 2.697 RESID 11 (L): CB 41.940 41.940 40.876 1.064 RESID 11 (L): H 8.340 8.340 7.638 0.702 RESID 12 (I): N 121.270 121.270 117.549 3.721 RESID 12 (I): HA 3.550 3.550 4.168 -0.618 RESID 12 (I): CA 66.160 66.160 65.024 1.136 RESID 12 (I): CB 38.400 38.400 37.997 0.403 RESID 12 (I): H 8.480 8.480 7.943 0.537 RESID 13 (N): N 120.510 120.510 120.315 0.195 RESID 13 (N): HA 4.350 4.350 4.507 -0.157 RESID 13 (N): CA 56.490 56.490 56.343 0.147 RESID 13 (N): CB 37.940 37.940 37.718 0.222 RESID 13 (N): H 8.690 8.690 8.423 0.267 RESID 14 (V): N 121.990 121.990 118.651 3.339 RESID 14 (V): HA 3.870 3.870 4.035 -0.165 RESID 14 (V): CA 66.550 66.550 63.425 3.125 RESID 14 (V): CB 31.710 31.710 32.013 -0.303 RESID 14 (V): H 8.880 8.880 7.529 1.351 RESID 15 (F): N 120.470 120.470 122.638 -2.168 RESID 15 (F): HA 3.570 3.570 3.740 -0.170 RESID 15 (F): CA 62.480 62.480 61.435 1.045 RESID 15 (F): CB 39.500 39.500 38.986 0.513 RESID 15 (F): H 7.480 7.480 7.983 -0.503 RESID 16 (H): N 118.280 118.280 118.708 -0.428 RESID 16 (H): HA 5.250 5.250 4.337 0.913 RESID 16 (H): CA 54.970 54.970 56.641 -1.671 RESID 16 (H): CB 30.130 30.130 29.711 0.419 RESID 16 (H): H 9.270 9.270 8.616 0.654 RESID 17 (A): N 121.080 121.080 122.103 -1.023 RESID 17 (A): HA 3.840 3.840 4.036 -0.196 RESID 17 (A): CA 54.440 54.440 54.001 0.439 RESID 17 (A): CB 17.600 17.600 18.783 -1.183 RESID 17 (A): H 8.160 8.160 7.771 0.389 RESID 18 (H): N 112.570 112.570 113.257 -0.687 RESID 18 (H): HA 4.350 4.350 4.720 -0.370 RESID 18 (H): CA 56.490 56.490 55.065 1.425 RESID 18 (H): CB 30.990 30.990 31.295 -0.305 RESID 18 (H): H 7.410 7.410 7.597 -0.187 RESID 19 (S): HA 4.110 4.110 4.277 -0.167 RESID 19 (S): CA 60.480 60.480 58.619 1.861 RESID 19 (S): CB 61.800 61.800 64.451 -2.651 RESID 20 (G): N 106.720 106.720 112.825 -6.105 RESID 20 (G): CA 45.240 45.240 45.351 -0.111 RESID 20 (G): H 8.260 8.260 8.635 -0.375 RESID 21 (K): N 120.240 120.240 121.390 -1.150 RESID 21 (K): HA 3.990 3.990 4.016 -0.026 RESID 21 (K): CA 58.460 58.460 58.319 0.141 RESID 21 (K): CB 32.500 32.500 31.883 0.617 RESID 21 (K): H 7.640 7.640 8.333 -0.693 RESID 22 (E): N 117.060 117.060 118.858 -1.798 RESID 22 (E): HA 4.430 4.430 4.148 0.282 RESID 22 (E): CA 55.380 55.380 57.696 -2.316 RESID 22 (E): CB 31.040 31.040 29.958 1.082 RESID 22 (E): H 7.840 7.840 8.409 -0.569 RESID 23 (G): N 107.770 107.770 104.054 3.716 RESID 23 (G): CA 45.830 45.830 44.806 1.024 RESID 23 (G): H 8.100 8.100 8.332 -0.232 RESID 24 (D): N 122.990 122.990 119.412 3.578 RESID 24 (D): HA 4.580 4.580 4.860 -0.280 RESID 24 (D): CA 53.610 53.610 52.841 0.769 RESID 24 (D): CB 42.360 42.360 43.309 -0.948 RESID 24 (D): H 8.190 8.190 7.866 0.324 RESID 25 (K): N 124.920 124.920 119.211 5.709 RESID 25 (K): HA 4.090 4.090 4.191 -0.101 RESID 25 (K): CA 57.370 57.370 57.260 0.110 RESID 25 (K): CB 32.010 32.010 32.777 -0.767 RESID 25 (K): H 8.440 8.440 8.505 -0.065 RESID 26 (Y): N 117.220 117.220 116.308 0.912 RESID 26 (Y): HA 5.120 5.120 4.757 0.363 RESID 26 (Y): CA 57.380 57.380 56.845 0.535 RESID 26 (Y): CB 37.700 37.700 37.717 -0.017 RESID 26 (Y): H 8.490 8.490 7.968 0.522 RESID 27 (K): N 118.300 118.300 118.864 -0.564 RESID 27 (K): HA 5.490 5.490 5.562 -0.072 RESID 27 (K): CA 53.820 53.820 54.662 -0.842 RESID 27 (K): CB 37.460 37.460 36.895 0.565 RESID 27 (K): H 7.870 7.870 7.353 0.517 RESID 28 (L): N 121.380 121.380 121.676 -0.296 RESID 28 (L): HA 4.730 4.730 4.627 0.103 RESID 28 (L): CA 52.820 52.820 54.217 -1.397 RESID 28 (L): CB 46.370 46.370 45.820 0.550 RESID 28 (L): H 8.830 8.830 8.972 -0.142 RESID 29 (S): N 120.620 120.620 116.483 4.137 RESID 29 (S): HA 5.030 5.030 4.930 0.100 RESID 29 (S): CA 57.890 57.890 58.385 -0.495 RESID 29 (S): CB 64.270 64.270 64.659 -0.389 RESID 29 (S): H 8.940 8.940 8.602 0.338 RESID 30 (K): N 124.430 124.430 123.244 1.186 RESID 30 (K): HA 3.870 3.870 4.118 -0.248 RESID 30 (K): CA 61.630 61.630 60.201 1.429 RESID 30 (K): CB 31.710 31.710 32.772 -1.062 RESID 30 (K): H 8.820 8.820 8.534 0.286 RESID 31 (K): N 120.230 120.230 118.061 2.169 RESID 31 (K): HA 4.170 4.170 3.944 0.226 RESID 31 (K): CA 59.340 59.340 59.275 0.065 RESID 31 (K): CB 32.500 32.500 31.602 0.898 RESID 31 (K): H 8.730 8.730 7.992 0.738 RESID 32 (E): N 121.570 121.570 120.167 1.403 RESID 32 (E): HA 4.100 4.100 4.095 0.005 RESID 32 (E): CA 58.040 58.040 59.007 -0.967 RESID 32 (E): CB 28.670 28.670 29.153 -0.483 RESID 32 (E): H 7.780 7.780 7.796 -0.016 RESID 33 (L): N 121.620 121.620 119.672 1.948 RESID 33 (L): HA 4.000 4.000 3.846 0.154 RESID 33 (L): CA 57.290 57.290 57.838 -0.548 RESID 33 (L): CB 40.500 40.500 41.629 -1.129 RESID 33 (L): H 8.910 8.910 7.586 1.324 RESID 34 (K): N 120.460 120.460 118.525 1.935 RESID 34 (K): HA 3.620 3.620 3.995 -0.375 RESID 34 (K): CA 60.940 60.940 59.598 1.342 RESID 34 (K): CB 31.410 31.410 32.254 -0.844 RESID 34 (K): H 8.440 8.440 8.163 0.277 RESID 35 (E): N 117.190 117.190 118.583 -1.393 RESID 35 (E): HA 4.070 4.070 4.458 -0.388 RESID 35 (E): CA 59.270 59.270 58.570 0.700 RESID 35 (E): CB 29.030 29.030 29.909 -0.879 RESID 35 (E): H 7.200 7.200 7.815 -0.615 RESID 36 (L): N 122.760 122.760 118.689 4.071 RESID 36 (L): HA 3.760 3.760 4.250 -0.490 RESID 36 (L): CA 59.000 59.000 57.651 1.349 RESID 36 (L): CB 42.280 42.280 41.284 0.996 RESID 36 (L): H 8.310 8.310 7.644 0.666 RESID 37 (L): N 120.220 120.220 118.948 1.272 RESID 37 (L): HA 3.680 3.680 4.308 -0.628 RESID 37 (L): CA 58.320 58.320 57.468 0.852 RESID 37 (L): CB 41.520 41.520 42.572 -1.052 RESID 37 (L): H 8.820 8.820 8.492 0.328 RESID 38 (Q): N 113.470 113.470 117.027 -3.557 RESID 38 (Q): HA 3.760 3.760 4.187 -0.427 RESID 38 (Q): CA 59.000 59.000 58.071 0.929 RESID 38 (Q): CB 28.860 28.860 28.393 0.467 RESID 38 (Q): H 8.110 8.110 7.952 0.158 RESID 39 (T): N 109.960 109.960 112.647 -2.687 RESID 39 (T): HA 4.290 4.290 4.345 -0.055 RESID 39 (T): CA 64.560 64.560 63.673 0.887 RESID 39 (T): CB 69.750 69.750 69.236 0.514 RESID 39 (T): H 7.720 7.720 7.625 0.095 RESID 40 (E): N 118.420 118.420 119.443 -1.023 RESID 40 (E): HA 4.720 4.720 4.395 0.325 RESID 40 (E): CA 56.790 56.790 56.814 -0.024 RESID 40 (E): CB 30.200 30.200 32.089 -1.889 RESID 40 (E): H 9.020 9.020 7.938 1.082 RESID 41 (L): N 119.120 119.120 120.708 -1.588 RESID 41 (L): HA 5.130 5.130 4.590 0.540 RESID 41 (L): CA 53.160 53.160 53.579 -0.419 RESID 41 (L): CB 42.040 42.040 42.715 -0.675 RESID 41 (L): H 7.760 7.760 7.717 0.043 RESID 42 (S): N 112.960 112.960 116.210 -3.250 RESID 42 (S): HA 3.870 3.870 4.415 -0.545 RESID 42 (S): CA 61.630 61.630 58.031 3.599 RESID 42 (S): CB 62.790 62.790 61.904 0.886 RESID 42 (S): H 6.940 6.940 8.217 -1.277 RESID 43 (G): N 114.580 114.580 112.403 2.177 RESID 43 (G): CA 46.780 46.780 45.951 0.829 RESID 43 (G): H 9.250 9.250 8.827 0.423 RESID 44 (F): N 124.560 124.560 119.799 4.761 RESID 44 (F): HA 4.590 4.590 4.380 0.210 RESID 44 (F): CA 57.480 57.480 59.972 -2.492 RESID 44 (F): CB 35.950 35.950 38.280 -2.330 RESID 44 (F): H 8.320 8.320 7.379 0.941 RESID 45 (L): N 116.140 116.140 119.637 -3.497 RESID 45 (L): HA 4.170 4.170 4.045 0.125 RESID 45 (L): CA 57.370 57.370 57.718 -0.348 RESID 45 (L): CB 41.250 41.250 40.731 0.519 RESID 45 (L): H 8.650 8.650 8.170 0.480 RESID 46 (D): N 119.960 119.960 116.284 3.676 RESID 46 (D): HA 4.710 4.710 4.537 0.173 RESID 46 (D): CA 55.640 55.640 55.193 0.447 RESID 46 (D): CB 41.520 41.520 41.017 0.503 RESID 46 (D): H 7.730 7.730 7.655 0.075 RESID 47 (A): N 124.260 124.260 121.824 2.436 RESID 47 (A): HA 4.620 4.620 4.606 0.014 RESID 47 (A): CA 50.510 50.510 51.723 -1.213 RESID 47 (A): CB 18.850 18.850 19.767 -0.917 RESID 47 (A): H 7.740 7.740 7.450 0.290 RESID 48 (Q): N 117.380 117.380 122.745 -5.365 RESID 48 (Q): HA 4.090 4.090 4.330 -0.240 RESID 48 (Q): CA 57.370 57.370 55.691 1.679 RESID 48 (Q): CB 30.470 30.470 29.265 1.206 RESID 48 (Q): H 7.650 7.650 8.322 -0.672 RESID 49 (K): N 121.400 121.400 123.232 -1.832 RESID 49 (K): HA 4.130 4.130 4.305 -0.175 RESID 49 (K): CA 56.240 56.240 56.447 -0.207 RESID 49 (K): CB 30.920 30.920 33.005 -2.085 RESID 49 (K): H 8.000 8.000 8.543 -0.543 RESID 50 (D): N 119.180 119.180 122.889 -3.709 RESID 50 (D): HA 4.660 4.660 4.849 -0.189 RESID 50 (D): CA 51.600 51.600 53.757 -2.157 RESID 50 (D): CB 39.860 39.860 39.627 0.233 RESID 50 (D): H 7.500 7.500 7.771 -0.271 RESID 51 (V): N 122.100 122.100 124.853 -2.753 RESID 51 (V): HA 3.860 3.860 3.661 0.199 RESID 51 (V): CA 64.750 64.750 66.223 -1.473 RESID 51 (V): CB 31.970 31.970 31.728 0.242 RESID 51 (V): H 7.670 7.670 8.282 -0.612 RESID 52 (D): N 119.490 119.490 119.590 -0.100 RESID 52 (D): HA 4.350 4.350 4.322 0.028 RESID 52 (D): CA 57.160 57.160 57.330 -0.170 RESID 52 (D): CB 40.600 40.600 40.430 0.170 RESID 52 (D): H 8.130 8.130 8.285 -0.155 RESID 53 (A): N 122.220 122.220 122.085 0.135 RESID 53 (A): HA 4.020 4.020 4.232 -0.212 RESID 53 (A): CA 54.560 54.560 54.920 -0.360 RESID 53 (A): CB 18.740 18.740 18.794 -0.054 RESID 53 (A): H 7.540 7.540 7.564 -0.024 RESID 54 (V): N 118.080 118.080 119.147 -1.067 RESID 54 (V): HA 3.350 3.350 3.507 -0.157 RESID 54 (V): CA 66.580 66.580 66.929 -0.349 RESID 54 (V): CB 31.720 31.720 31.587 0.133 RESID 54 (V): H 7.310 7.310 8.045 -0.735 RESID 55 (D): N 119.630 119.630 119.384 0.246 RESID 55 (D): HA 4.280 4.280 4.488 -0.208 RESID 55 (D): CA 57.380 57.380 57.050 0.330 RESID 55 (D): CB 40.910 40.910 40.680 0.230 RESID 55 (D): H 8.530 8.530 8.676 -0.146 RESID 56 (K): N 118.060 118.060 120.024 -1.964 RESID 56 (K): HA 3.930 3.930 4.126 -0.196 RESID 56 (K): CA 59.820 59.820 59.416 0.404 RESID 56 (K): CB 32.500 32.500 32.723 -0.223 RESID 56 (K): H 7.950 7.950 7.474 0.476 RESID 57 (V): N 119.310 119.310 121.332 -2.022 RESID 57 (V): HA 3.720 3.720 3.991 -0.271 RESID 57 (V): CA 66.060 66.060 64.409 1.651 RESID 57 (V): CB 32.090 32.090 31.901 0.189 RESID 57 (V): H 7.280 7.280 8.311 -1.031 RESID 58 (M): N 115.980 115.980 119.116 -3.136 RESID 58 (M): HA 4.090 4.090 4.103 -0.013 RESID 58 (M): CA 57.370 57.370 58.920 -1.550 RESID 58 (M): CB 31.310 31.310 31.693 -0.383 RESID 58 (M): H 8.360 8.360 8.232 0.128 RESID 59 (K): N 118.900 118.900 117.353 1.547 RESID 59 (K): HA 4.070 4.070 4.117 -0.047 RESID 59 (K): CA 59.270 59.270 59.111 0.159 RESID 59 (K): CB 32.510 32.510 31.824 0.686 RESID 59 (K): H 8.620 8.620 7.780 0.840 RESID 60 (E): N 119.830 119.830 121.214 -1.384 RESID 60 (E): HA 4.070 4.070 4.267 -0.197 RESID 60 (E): CA 59.270 59.270 58.728 0.542 RESID 60 (E): CB 28.660 28.660 29.997 -1.337 RESID 60 (E): H 7.430 7.430 7.478 -0.048 RESID 61 (L): N 116.920 116.920 119.854 -2.934 RESID 61 (L): HA 3.950 3.950 4.070 -0.120 RESID 61 (L): CA 57.270 57.270 57.695 -0.425 RESID 61 (L): CB 40.550 40.550 41.569 -1.019 RESID 61 (L): H 7.580 7.580 8.502 -0.922 RESID 62 (D): N 116.060 116.060 117.795 -1.735 RESID 62 (D): HA 4.460 4.460 4.398 0.062 RESID 62 (D): CA 56.160 56.160 57.051 -0.891 RESID 62 (D): CB 41.640 41.640 40.569 1.071 RESID 62 (D): H 7.610 7.610 7.917 -0.307 RESID 63 (E): N 118.870 118.870 115.216 3.654 RESID 63 (E): HA 4.100 4.100 4.351 -0.251 RESID 63 (E): CA 58.040 58.040 56.676 1.364 RESID 63 (E): CB 30.050 30.050 29.269 0.781 RESID 63 (E): H 8.120 8.120 7.749 0.371 RESID 64 (N): N 117.720 117.720 117.553 0.167 RESID 64 (N): HA 5.160 5.160 4.884 0.276 RESID 64 (N): CA 51.930 51.930 53.644 -1.714 RESID 64 (N): CB 38.650 38.650 40.349 -1.699 RESID 64 (N): H 7.720 7.720 7.869 -0.149 RESID 65 (G): N 107.110 107.110 109.826 -2.716 RESID 65 (G): CA 47.910 47.910 47.425 0.485 RESID 65 (G): H 7.750 7.750 8.562 -0.812 RESID 66 (D): N 115.600 115.600 119.407 -3.807 RESID 66 (D): HA 4.840 4.840 4.702 0.138 RESID 66 (D): CA 54.050 54.050 54.192 -0.142 RESID 66 (D): CB 40.600 40.600 41.307 -0.708 RESID 66 (D): H 8.320 8.320 8.304 0.016 RESID 67 (G): N 109.220 109.220 108.263 0.957 RESID 67 (G): CA 44.810 44.810 44.239 0.571 RESID 67 (G): H 8.260 8.260 7.975 0.285 RESID 68 (E): N 117.450 117.450 119.002 -1.552 RESID 68 (E): HA 5.250 5.250 4.995 0.256 RESID 68 (E): CA 54.970 54.970 55.255 -0.285 RESID 68 (E): CB 33.920 33.920 33.002 0.918 RESID 68 (E): H 8.500 8.500 8.418 0.082 RESID 69 (V): N 115.390 115.390 114.778 0.612 RESID 69 (V): HA 4.970 4.970 4.805 0.165 RESID 69 (V): CA 59.130 59.130 59.755 -0.625 RESID 69 (V): CB 35.090 35.090 34.916 0.174 RESID 69 (V): H 9.190 9.190 9.141 0.049 RESID 70 (D): N 120.970 120.970 116.947 4.023 RESID 70 (D): HA 5.570 5.570 5.301 0.269 RESID 70 (D): CA 51.040 51.040 52.766 -1.726 RESID 70 (D): CB 42.740 42.740 43.764 -1.024 RESID 70 (D): H 8.300 8.300 8.196 0.104 RESID 71 (F): N 119.360 119.360 119.591 -0.231 RESID 71 (F): HA 3.480 3.480 3.072 0.408 RESID 71 (F): CA 61.500 61.500 61.306 0.195 RESID 71 (F): CB 40.600 40.600 39.505 1.095 RESID 71 (F): H 9.520 9.520 8.973 0.547 RESID 72 (Q): N 116.880 116.880 118.312 -1.432 RESID 72 (Q): HA 3.420 3.420 3.877 -0.457 RESID 72 (Q): CA 60.780 60.780 59.369 1.411 RESID 72 (Q): CB 28.980 28.980 28.530 0.450 RESID 72 (Q): H 8.180 8.180 9.321 -1.141 RESID 73 (E): N 119.720 119.720 118.789 0.931 RESID 73 (E): HA 3.990 3.990 4.025 -0.035 RESID 73 (E): CA 59.190 59.190 58.515 0.675 RESID 73 (E): CB 30.470 30.470 29.048 1.422 RESID 73 (E): H 8.250 8.250 7.686 0.564 RESID 74 (Y): N 122.440 122.440 122.336 0.104 RESID 74 (Y): HA 4.340 4.340 4.124 0.216 RESID 74 (Y): CA 60.270 60.270 60.866 -0.596 RESID 74 (Y): CB 36.820 36.820 38.093 -1.273 RESID 74 (Y): H 8.250 8.250 7.955 0.294 RESID 75 (V): N 120.220 120.220 117.522 2.698 RESID 75 (V): HA 2.660 2.660 3.335 -0.675 RESID 75 (V): CA 66.980 66.980 66.452 0.528 RESID 75 (V): CB 30.480 30.480 31.163 -0.683 RESID 75 (V): H 8.010 8.010 7.503 0.507 RESID 76 (V): N 119.350 119.350 120.651 -1.301 RESID 76 (V): HA 3.350 3.350 3.726 -0.376 RESID 76 (V): CA 66.610 66.610 65.365 1.245 RESID 76 (V): CB 31.710 31.710 31.915 -0.205 RESID 76 (V): H 7.540 7.540 8.060 -0.520 RESID 77 (L): N 121.420 121.420 121.026 0.394 RESID 77 (L): HA 4.180 4.180 3.922 0.258 RESID 77 (L): CA 58.260 58.260 58.412 -0.152 RESID 77 (L): CB 41.950 41.950 41.593 0.357 RESID 77 (L): H 7.760 7.760 7.937 -0.177 RESID 78 (V): N 119.530 119.530 114.670 4.860 RESID 78 (V): HA 3.440 3.440 3.724 -0.284 RESID 78 (V): CA 67.230 67.230 65.196 2.034 RESID 78 (V): CB 31.410 31.410 31.091 0.319 RESID 78 (V): H 8.370 8.370 7.135 1.235 RESID 79 (A): N 125.030 125.030 122.606 2.424 RESID 79 (A): HA 4.030 4.030 4.088 -0.058 RESID 79 (A): CA 56.070 56.070 54.043 2.027 RESID 79 (A): CB 18.020 18.020 18.448 -0.428 RESID 79 (A): H 9.070 9.070 7.112 1.958 RESID 80 (A): N 122.060 122.060 121.484 0.576 RESID 80 (A): HA 3.990 3.990 3.862 0.128 RESID 80 (A): CA 55.380 55.380 54.926 0.454 RESID 80 (A): CB 17.560 17.560 18.135 -0.575 RESID 80 (A): H 8.350 8.350 8.419 -0.069 RESID 81 (L): N 117.650 117.650 115.902 1.748 RESID 81 (L): HA 4.050 4.050 3.732 0.318 RESID 81 (L): CA 57.690 57.690 57.204 0.486 RESID 81 (L): CB 41.830 41.830 40.768 1.062 RESID 81 (L): H 8.060 8.060 7.304 0.756 RESID 82 (T): N 117.560 117.560 115.121 2.439 RESID 82 (T): HA 3.680 3.680 3.582 0.098 RESID 82 (T): CA 68.820 68.820 66.215 2.605 RESID 82 (T): CB 67.570 67.570 67.932 -0.362 RESID 82 (T): H 8.320 8.320 6.715 1.605 RESID 83 (V): N 121.390 121.390 118.434 2.956 RESID 83 (V): HA 3.090 3.090 3.599 -0.509 RESID 83 (V): CA 65.120 65.120 65.954 -0.834 RESID 83 (V): CB 30.880 30.880 30.005 0.875 RESID 83 (V): H 8.000 8.000 7.759 0.241 RESID 84 (A): N 116.970 116.970 123.319 -6.349 RESID 84 (A): HA 4.580 4.580 4.011 0.570 RESID 84 (A): CA 53.640 53.640 55.127 -1.487 RESID 84 (A): CB 20.820 20.820 18.058 2.762 RESID 84 (A): H 7.100 7.100 7.272 -0.172 RESID 85 (C): N 112.170 112.170 115.098 -2.928 RESID 85 (C): HA 4.540 4.540 4.457 0.083 RESID 85 (C): CA 60.330 60.330 59.454 0.876 RESID 85 (C): CB 32.390 32.390 28.516 3.874 RESID 85 (C): H 7.360 7.360 7.742 -0.382 RESID 86 (N): N 118.980 118.980 119.448 -0.468 RESID 86 (N): HA 4.480 4.480 4.899 -0.419 RESID 86 (N): CA 54.750 54.750 55.879 -1.129 RESID 86 (N): CB 42.110 42.110 39.245 2.865 RESID 86 (N): H 8.440 8.440 8.482 -0.042 RESID 87 (N): N 124.820 124.820 119.606 5.214 RESID 87 (N): HA 4.350 4.350 4.139 0.211 RESID 87 (N): CA 56.490 56.490 55.451 1.039 RESID 87 (N): CB 38.330 38.330 37.724 0.607 RESID 87 (N): H 9.210 9.210 8.153 1.057 RESID 88 (F): N 120.560 120.560 120.075 0.485 RESID 88 (F): HA 4.110 4.110 3.587 0.523 RESID 88 (F): CA 60.480 60.480 59.763 0.717 RESID 88 (F): CB 39.460 39.460 38.672 0.788 RESID 88 (F): H 8.690 8.690 7.543 1.147 RESID 89 (F): N 112.650 112.650 117.003 -4.353 RESID 89 (F): HA 3.760 3.760 4.372 -0.613 RESID 89 (F): CA 59.000 59.000 57.818 1.182 RESID 89 (F): CB 39.020 39.020 38.312 0.708 RESID 89 (F): H 7.440 7.440 7.853 -0.413 RESID 90 (W): N 118.650 118.650 120.798 -2.148 RESID 90 (W): HA 4.590 4.590 4.673 -0.083 RESID 90 (W): CA 56.300 56.300 54.534 1.766 RESID 90 (W): CB 31.450 31.450 26.056 5.394 RESID 90 (W): H 7.360 7.360 7.995 -0.635 RESID 91 (E): N 121.410 121.410 120.851 0.559 RESID 91 (E): HA 4.350 4.350 4.282 0.068 RESID 91 (E): CA 56.490 56.490 56.281 0.209 RESID 91 (E): CB 30.470 30.470 30.165 0.305 RESID 91 (E): H 7.820 7.820 7.976 -0.156 RESID 92 (N): N 120.680 120.680 120.402 0.278 RESID 92 (N): HA 4.730 4.730 4.594 0.136 RESID 92 (N): CA 52.820 52.820 54.539 -1.719 RESID 92 (N): CB 39.010 39.010 38.786 0.224 RESID 92 (N): H 8.590 8.590 8.420 0.170 N HA C CA CB H RESID 3 (E): 1.013 -0.063 ----- 1.500 -0.756 0.435 RESID 4 (L): 3.347 0.002 ----- 0.039 0.919 0.743 RESID 5 (E): -0.927 -0.765 ----- 0.094 -0.305 -0.809 RESID 6 (T): 0.358 -0.022 ----- 0.882 0.374 0.674 RESID 7 (A): 0.504 0.160 ----- 0.718 -0.319 0.633 RESID 8 (M): -1.093 0.715 ----- -2.266 -3.035 0.456 RESID 9 (E): 1.660 0.063 ----- 0.996 -0.121 0.735 RESID 10 (T): 4.831 -0.034 ----- 1.744 -0.920 0.554 RESID 11 (L): 1.819 -0.122 ----- 2.697 1.064 0.702 RESID 12 (I): 3.721 -0.618 ----- 1.136 0.403 0.537 RESID 13 (N): 0.195 -0.157 ----- 0.147 0.222 0.267 RESID 14 (V): 3.339 -0.165 ----- 3.125 -0.303 1.351 RESID 15 (F): -2.168 -0.170 ----- 1.045 0.513 -0.503 RESID 16 (H): -0.428 0.913 ----- -1.671 0.419 0.654 RESID 17 (A): -1.023 -0.196 ----- 0.439 -1.183 0.389 RESID 18 (H): -0.687 -0.370 ----- 1.425 -0.305 -0.187 RESID 19 (S): ----- -0.167 ----- 1.861 -2.651 ----- RESID 20 (G): -6.105 ----- ----- -0.111 ----- -0.375 RESID 21 (K): -1.150 -0.026 ----- 0.141 0.617 -0.693 RESID 22 (E): -1.798 0.282 ----- -2.316 1.082 -0.569 RESID 23 (G): 3.716 ----- ----- 1.024 ----- -0.232 RESID 24 (D): 3.578 -0.280 ----- 0.769 -0.948 0.324 RESID 25 (K): 5.709 -0.101 ----- 0.110 -0.767 -0.065 RESID 26 (Y): 0.912 0.363 ----- 0.535 -0.017 0.522 RESID 27 (K): -0.564 -0.072 ----- -0.842 0.565 0.517 RESID 28 (L): -0.296 0.103 ----- -1.397 0.550 -0.142 RESID 29 (S): 4.137 0.100 ----- -0.495 -0.389 0.338 RESID 30 (K): 1.186 -0.248 ----- 1.429 -1.062 0.286 RESID 31 (K): 2.169 0.226 ----- 0.065 0.898 0.738 RESID 32 (E): 1.403 0.005 ----- -0.967 -0.483 -0.016 RESID 33 (L): 1.948 0.154 ----- -0.548 -1.129 1.324 RESID 34 (K): 1.935 -0.375 ----- 1.342 -0.844 0.277 RESID 35 (E): -1.393 -0.388 ----- 0.700 -0.879 -0.615 RESID 36 (L): 4.071 -0.490 ----- 1.349 0.996 0.666 RESID 37 (L): 1.272 -0.628 ----- 0.852 -1.052 0.328 RESID 38 (Q): -3.557 -0.427 ----- 0.929 0.467 0.158 RESID 39 (T): -2.687 -0.055 ----- 0.887 0.514 0.095 RESID 40 (E): -1.023 0.325 ----- -0.024 -1.889 1.082 RESID 41 (L): -1.588 0.540 ----- -0.419 -0.675 0.043 RESID 42 (S): -3.250 -0.545 ----- 3.599 0.886 -1.277 RESID 43 (G): 2.177 ----- ----- 0.829 ----- 0.423 RESID 44 (F): 4.761 0.210 ----- -2.492 -2.330 0.941 RESID 45 (L): -3.497 0.125 ----- -0.348 0.519 0.480 RESID 46 (D): 3.676 0.173 ----- 0.447 0.503 0.075 RESID 47 (A): 2.436 0.014 ----- -1.213 -0.917 0.290 RESID 48 (Q): -5.365 -0.240 ----- 1.679 1.206 -0.672 RESID 49 (K): -1.832 -0.175 ----- -0.207 -2.085 -0.543 RESID 50 (D): -3.709 -0.189 ----- -2.157 0.233 -0.271 RESID 51 (V): -2.753 0.199 ----- -1.473 0.242 -0.612 RESID 52 (D): -0.100 0.028 ----- -0.170 0.170 -0.155 RESID 53 (A): 0.135 -0.212 ----- -0.360 -0.054 -0.024 RESID 54 (V): -1.067 -0.157 ----- -0.349 0.133 -0.735 RESID 55 (D): 0.246 -0.208 ----- 0.330 0.230 -0.146 RESID 56 (K): -1.964 -0.196 ----- 0.404 -0.223 0.476 RESID 57 (V): -2.022 -0.271 ----- 1.651 0.189 -1.031 RESID 58 (M): -3.136 -0.013 ----- -1.550 -0.383 0.128 RESID 59 (K): 1.547 -0.047 ----- 0.159 0.686 0.840 RESID 60 (E): -1.384 -0.197 ----- 0.542 -1.337 -0.048 RESID 61 (L): -2.934 -0.120 ----- -0.425 -1.019 -0.922 RESID 62 (D): -1.735 0.062 ----- -0.891 1.071 -0.307 RESID 63 (E): 3.654 -0.251 ----- 1.364 0.781 0.371 RESID 64 (N): 0.167 0.276 ----- -1.714 -1.699 -0.149 RESID 65 (G): -2.716 ----- ----- 0.485 ----- -0.812 RESID 66 (D): -3.807 0.138 ----- -0.142 -0.708 0.016 RESID 67 (G): 0.957 ----- ----- 0.571 ----- 0.285 RESID 68 (E): -1.552 0.256 ----- -0.285 0.918 0.082 RESID 69 (V): 0.612 0.165 ----- -0.625 0.174 0.049 RESID 70 (D): 4.023 0.269 ----- -1.726 -1.024 0.104 RESID 71 (F): -0.231 0.408 ----- 0.195 1.095 0.547 RESID 72 (Q): -1.432 -0.457 ----- 1.411 0.450 -1.141 RESID 73 (E): 0.931 -0.035 ----- 0.675 1.422 0.564 RESID 74 (Y): 0.104 0.216 ----- -0.596 -1.273 0.294 RESID 75 (V): 2.698 -0.675 ----- 0.528 -0.683 0.507 RESID 76 (V): -1.301 -0.376 ----- 1.245 -0.205 -0.520 RESID 77 (L): 0.394 0.258 ----- -0.152 0.357 -0.177 RESID 78 (V): 4.860 -0.284 ----- 2.034 0.319 1.235 RESID 79 (A): 2.424 -0.058 ----- 2.027 -0.428 1.958 RESID 80 (A): 0.576 0.128 ----- 0.454 -0.575 -0.069 RESID 81 (L): 1.748 0.318 ----- 0.486 1.062 0.756 RESID 82 (T): 2.439 0.098 ----- 2.605 -0.362 1.605 RESID 83 (V): 2.956 -0.509 ----- -0.834 0.875 0.241 RESID 84 (A): -6.349 0.570 ----- -1.487 2.762 -0.172 RESID 85 (C): -2.928 0.083 ----- 0.876 3.874 -0.382 RESID 86 (N): -0.468 -0.419 ----- -1.129 2.865 -0.042 RESID 87 (N): 5.214 0.211 ----- 1.039 0.607 1.057 RESID 88 (F): 0.485 0.523 ----- 0.717 0.788 1.147 RESID 89 (F): -4.353 -0.613 ----- 1.182 0.708 -0.413 RESID 90 (W): -2.148 -0.083 ----- 1.766 5.394 -0.635 RESID 91 (E): 0.559 0.068 ----- 0.209 0.305 -0.156 RESID 92 (N): 0.278 0.136 ----- -1.719 0.224 0.170 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 90 Average Difference: -0.191 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 96 Average Difference: 0.017 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 91 Average Difference: -0.265 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 86 Average Difference: -0.059 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 90 Average Difference: -0.168 +/- 0.630 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 117.178 1.522 RESID 2 (S): HA 4.680 4.680 4.639 0.041 RESID 2 (S): CA 57.280 57.280 57.319 -0.040 RESID 2 (S): CB 65.190 65.190 65.068 0.122 RESID 2 (S): H 9.250 9.250 8.141 1.109 RESID 3 (E): N 122.910 122.910 123.712 -0.802 RESID 3 (E): HA 4.110 4.110 4.138 -0.028 RESID 3 (E): CA 60.480 60.480 59.121 1.359 RESID 3 (E): CB 29.010 29.010 29.778 -0.768 RESID 3 (E): H 9.250 9.250 8.855 0.395 RESID 4 (L): N 121.150 121.150 117.425 3.725 RESID 4 (L): HA 4.050 4.050 4.035 0.015 RESID 4 (L): CA 57.690 57.690 57.624 0.066 RESID 4 (L): CB 42.150 42.150 41.197 0.953 RESID 4 (L): H 8.940 8.940 8.259 0.681 RESID 5 (E): N 118.630 118.630 119.469 -0.839 RESID 5 (E): HA 3.240 3.240 4.025 -0.785 RESID 5 (E): CA 59.710 59.710 59.575 0.135 RESID 5 (E): CB 28.970 28.970 29.311 -0.342 RESID 5 (E): H 7.840 7.840 8.557 -0.717 RESID 6 (T): N 116.040 116.040 115.541 0.499 RESID 6 (T): HA 4.000 4.000 4.037 -0.037 RESID 6 (T): CA 66.620 66.620 65.621 1.000 RESID 6 (T): CB 68.650 68.650 68.120 0.530 RESID 6 (T): H 8.430 8.430 7.751 0.679 RESID 7 (A): N 125.730 125.730 124.925 0.805 RESID 7 (A): HA 4.270 4.270 4.091 0.179 RESID 7 (A): CA 55.590 55.590 54.857 0.733 RESID 7 (A): CB 18.150 18.150 18.352 -0.202 RESID 7 (A): H 8.290 8.290 7.308 0.982 RESID 8 (M): N 115.120 115.120 116.530 -1.410 RESID 8 (M): HA 4.870 4.870 4.136 0.734 RESID 8 (M): CA 56.540 56.540 58.949 -2.409 RESID 8 (M): CB 28.950 28.950 31.787 -2.837 RESID 8 (M): H 8.100 8.100 7.589 0.511 RESID 9 (E): N 120.560 120.560 118.773 1.787 RESID 9 (E): HA 4.110 4.110 4.016 0.094 RESID 9 (E): CA 60.480 60.480 59.433 1.047 RESID 9 (E): CB 28.840 28.840 28.941 -0.101 RESID 9 (E): H 8.710 8.710 8.062 0.648 RESID 10 (T): N 118.800 118.800 113.696 5.104 RESID 10 (T): HA 4.120 4.120 4.162 -0.042 RESID 10 (T): CA 67.230 67.230 65.340 1.890 RESID 10 (T): CB 67.570 67.570 68.623 -1.053 RESID 10 (T): H 8.470 8.470 7.968 0.502 RESID 11 (L): N 121.860 121.860 120.775 1.085 RESID 11 (L): HA 4.110 4.110 4.292 -0.182 RESID 11 (L): CA 60.480 60.480 57.967 2.513 RESID 11 (L): CB 41.940 41.940 40.894 1.046 RESID 11 (L): H 8.340 8.340 7.790 0.550 RESID 12 (I): N 121.270 121.270 117.473 3.797 RESID 12 (I): HA 3.550 3.550 4.164 -0.614 RESID 12 (I): CA 66.160 66.160 64.656 1.504 RESID 12 (I): CB 38.400 38.400 38.032 0.368 RESID 12 (I): H 8.480 8.480 7.863 0.617 RESID 13 (N): N 120.510 120.510 120.341 0.169 RESID 13 (N): HA 4.350 4.350 4.512 -0.162 RESID 13 (N): CA 56.490 56.490 56.304 0.186 RESID 13 (N): CB 37.940 37.940 37.804 0.136 RESID 13 (N): H 8.690 8.690 8.500 0.190 RESID 14 (V): N 121.990 121.990 118.264 3.726 RESID 14 (V): HA 3.870 3.870 3.954 -0.084 RESID 14 (V): CA 66.550 66.550 64.227 2.323 RESID 14 (V): CB 31.710 31.710 32.447 -0.737 RESID 14 (V): H 8.880 8.880 7.399 1.482 RESID 15 (F): N 120.470 120.470 120.401 0.069 RESID 15 (F): HA 3.570 3.570 3.715 -0.145 RESID 15 (F): CA 62.480 62.480 61.026 1.454 RESID 15 (F): CB 39.500 39.500 39.120 0.380 RESID 15 (F): H 7.480 7.480 7.838 -0.358 RESID 16 (H): N 118.280 118.280 116.633 1.647 RESID 16 (H): HA 5.250 5.250 4.320 0.930 RESID 16 (H): CA 54.970 54.970 57.734 -2.764 RESID 16 (H): CB 30.130 30.130 30.475 -0.345 RESID 16 (H): H 9.270 9.270 8.070 1.200 RESID 17 (A): N 121.080 121.080 123.567 -2.487 RESID 17 (A): HA 3.840 3.840 3.922 -0.082 RESID 17 (A): CA 54.440 54.440 54.389 0.051 RESID 17 (A): CB 17.600 17.600 18.533 -0.933 RESID 17 (A): H 8.160 8.160 7.146 1.014 RESID 18 (H): N 112.570 112.570 115.776 -3.206 RESID 18 (H): HA 4.350 4.350 4.701 -0.351 RESID 18 (H): CA 56.490 56.490 54.837 1.653 RESID 18 (H): CB 30.990 30.990 29.350 1.640 RESID 18 (H): H 7.410 7.410 7.647 -0.237 RESID 19 (S): HA 4.110 4.110 4.244 -0.134 RESID 19 (S): CA 60.480 60.480 57.996 2.484 RESID 19 (S): CB 61.800 61.800 63.486 -1.686 RESID 20 (G): N 106.720 106.720 113.804 -7.084 RESID 20 (G): CA 45.240 45.240 45.286 -0.046 RESID 20 (G): H 8.260 8.260 8.651 -0.391 RESID 21 (K): N 120.240 120.240 122.160 -1.920 RESID 21 (K): HA 3.990 3.990 3.978 0.012 RESID 21 (K): CA 58.460 58.460 58.566 -0.106 RESID 21 (K): CB 32.500 32.500 31.901 0.599 RESID 21 (K): H 7.640 7.640 8.028 -0.388 RESID 22 (E): N 117.060 117.060 116.412 0.648 RESID 22 (E): HA 4.430 4.430 4.296 0.134 RESID 22 (E): CA 55.380 55.380 56.023 -0.643 RESID 22 (E): CB 31.040 31.040 29.823 1.217 RESID 22 (E): H 7.840 7.840 7.999 -0.159 RESID 23 (G): N 107.770 107.770 107.327 0.443 RESID 23 (G): CA 45.830 45.830 44.992 0.839 RESID 23 (G): H 8.100 8.100 7.941 0.159 RESID 24 (D): N 122.990 122.990 121.529 1.461 RESID 24 (D): HA 4.580 4.580 4.906 -0.326 RESID 24 (D): CA 53.610 53.610 53.138 0.472 RESID 24 (D): CB 42.360 42.360 41.739 0.621 RESID 24 (D): H 8.190 8.190 8.229 -0.039 RESID 25 (K): N 124.920 124.920 121.089 3.831 RESID 25 (K): HA 4.090 4.090 4.206 -0.116 RESID 25 (K): CA 57.370 57.370 57.570 -0.200 RESID 25 (K): CB 32.010 32.010 32.814 -0.804 RESID 25 (K): H 8.440 8.440 8.542 -0.102 RESID 26 (Y): N 117.220 117.220 117.180 0.040 RESID 26 (Y): HA 5.120 5.120 4.649 0.471 RESID 26 (Y): CA 57.380 57.380 57.974 -0.594 RESID 26 (Y): CB 37.700 37.700 38.254 -0.554 RESID 26 (Y): H 8.490 8.490 8.139 0.351 RESID 27 (K): N 118.300 118.300 117.887 0.413 RESID 27 (K): HA 5.490 5.490 5.549 -0.059 RESID 27 (K): CA 53.820 53.820 54.188 -0.368 RESID 27 (K): CB 37.460 37.460 37.086 0.374 RESID 27 (K): H 7.870 7.870 7.313 0.557 RESID 28 (L): N 121.380 121.380 118.586 2.794 RESID 28 (L): HA 4.730 4.730 4.611 0.119 RESID 28 (L): CA 52.820 52.820 54.140 -1.320 RESID 28 (L): CB 46.370 46.370 46.148 0.222 RESID 28 (L): H 8.830 8.830 8.887 -0.057 RESID 29 (S): N 120.620 120.620 114.187 6.433 RESID 29 (S): HA 5.030 5.030 4.903 0.127 RESID 29 (S): CA 57.890 57.890 56.993 0.896 RESID 29 (S): CB 64.270 64.270 64.721 -0.451 RESID 29 (S): H 8.940 8.940 8.555 0.385 RESID 30 (K): N 124.430 124.430 126.184 -1.754 RESID 30 (K): HA 3.870 3.870 3.979 -0.109 RESID 30 (K): CA 61.630 61.630 60.733 0.897 RESID 30 (K): CB 31.710 31.710 32.445 -0.735 RESID 30 (K): H 8.820 8.820 8.233 0.587 RESID 31 (K): N 120.230 120.230 118.105 2.125 RESID 31 (K): HA 4.170 4.170 4.012 0.158 RESID 31 (K): CA 59.340 59.340 59.095 0.245 RESID 31 (K): CB 32.500 32.500 31.755 0.746 RESID 31 (K): H 8.730 8.730 8.201 0.529 RESID 32 (E): N 121.570 121.570 120.656 0.914 RESID 32 (E): HA 4.100 4.100 4.184 -0.084 RESID 32 (E): CA 58.040 58.040 58.328 -0.288 RESID 32 (E): CB 28.670 28.670 29.475 -0.805 RESID 32 (E): H 7.780 7.780 7.836 -0.056 RESID 33 (L): N 121.620 121.620 120.853 0.767 RESID 33 (L): HA 4.000 4.000 3.949 0.051 RESID 33 (L): CA 57.290 57.290 58.293 -1.003 RESID 33 (L): CB 40.500 40.500 41.858 -1.358 RESID 33 (L): H 8.910 8.910 7.922 0.988 RESID 34 (K): N 120.460 120.460 119.017 1.443 RESID 34 (K): HA 3.620 3.620 3.974 -0.354 RESID 34 (K): CA 60.940 60.940 59.809 1.131 RESID 34 (K): CB 31.410 31.410 32.179 -0.769 RESID 34 (K): H 8.440 8.440 8.487 -0.047 RESID 35 (E): N 117.190 117.190 118.815 -1.625 RESID 35 (E): HA 4.070 4.070 4.430 -0.360 RESID 35 (E): CA 59.270 59.270 58.852 0.418 RESID 35 (E): CB 29.030 29.030 29.752 -0.722 RESID 35 (E): H 7.200 7.200 7.667 -0.467 RESID 36 (L): N 122.760 122.760 118.785 3.975 RESID 36 (L): HA 3.760 3.760 4.271 -0.511 RESID 36 (L): CA 59.000 59.000 57.735 1.265 RESID 36 (L): CB 42.280 42.280 41.886 0.393 RESID 36 (L): H 8.310 8.310 7.817 0.493 RESID 37 (L): N 120.220 120.220 118.813 1.407 RESID 37 (L): HA 3.680 3.680 4.312 -0.632 RESID 37 (L): CA 58.320 58.320 57.567 0.753 RESID 37 (L): CB 41.520 41.520 42.741 -1.221 RESID 37 (L): H 8.820 8.820 8.807 0.013 RESID 38 (Q): N 113.470 113.470 116.948 -3.478 RESID 38 (Q): HA 3.760 3.760 4.214 -0.454 RESID 38 (Q): CA 59.000 59.000 58.243 0.757 RESID 38 (Q): CB 28.860 28.860 28.561 0.299 RESID 38 (Q): H 8.110 8.110 7.961 0.149 RESID 39 (T): N 109.960 109.960 112.776 -2.816 RESID 39 (T): HA 4.290 4.290 4.431 -0.141 RESID 39 (T): CA 64.560 64.560 62.711 1.849 RESID 39 (T): CB 69.750 69.750 69.384 0.366 RESID 39 (T): H 7.720 7.720 7.623 0.097 RESID 40 (E): N 118.420 118.420 119.710 -1.290 RESID 40 (E): HA 4.720 4.720 4.385 0.335 RESID 40 (E): CA 56.790 56.790 57.011 -0.221 RESID 40 (E): CB 30.200 30.200 31.736 -1.536 RESID 40 (E): H 9.020 9.020 8.070 0.950 RESID 41 (L): N 119.120 119.120 118.593 0.527 RESID 41 (L): HA 5.130 5.130 4.634 0.496 RESID 41 (L): CA 53.160 53.160 55.156 -1.996 RESID 41 (L): CB 42.040 42.040 44.433 -2.393 RESID 41 (L): H 7.760 7.760 7.568 0.192 RESID 42 (S): N 112.960 112.960 116.176 -3.216 RESID 42 (S): HA 3.870 3.870 4.094 -0.224 RESID 42 (S): CA 61.630 61.630 59.106 2.524 RESID 42 (S): CB 62.790 62.790 61.415 1.375 RESID 42 (S): H 6.940 6.940 8.247 -1.307 RESID 43 (G): N 114.580 114.580 110.538 4.042 RESID 43 (G): CA 46.780 46.780 45.264 1.516 RESID 43 (G): H 9.250 9.250 8.438 0.812 RESID 44 (F): N 124.560 124.560 118.953 5.607 RESID 44 (F): HA 4.590 4.590 4.340 0.250 RESID 44 (F): CA 57.480 57.480 59.151 -1.671 RESID 44 (F): CB 35.950 35.950 38.270 -2.320 RESID 44 (F): H 8.320 8.320 6.873 1.447 RESID 45 (L): N 116.140 116.140 119.990 -3.850 RESID 45 (L): HA 4.170 4.170 4.003 0.167 RESID 45 (L): CA 57.370 57.370 57.709 -0.340 RESID 45 (L): CB 41.250 41.250 40.961 0.289 RESID 45 (L): H 8.650 8.650 7.655 0.995 RESID 46 (D): N 119.960 119.960 117.041 2.919 RESID 46 (D): HA 4.710 4.710 4.533 0.177 RESID 46 (D): CA 55.640 55.640 55.102 0.538 RESID 46 (D): CB 41.520 41.520 41.020 0.500 RESID 46 (D): H 7.730 7.730 8.044 -0.314 RESID 47 (A): N 124.260 124.260 119.946 4.314 RESID 47 (A): HA 4.620 4.620 4.512 0.108 RESID 47 (A): CA 50.510 50.510 52.270 -1.760 RESID 47 (A): CB 18.850 18.850 20.576 -1.726 RESID 47 (A): H 7.740 7.740 7.708 0.032 RESID 48 (Q): N 117.380 117.380 118.056 -0.676 RESID 48 (Q): HA 4.090 4.090 3.995 0.095 RESID 48 (Q): CA 57.370 57.370 56.462 0.908 RESID 48 (Q): CB 30.470 30.470 27.852 2.618 RESID 48 (Q): H 7.650 7.650 8.571 -0.921 RESID 49 (K): N 121.400 121.400 120.561 0.839 RESID 49 (K): HA 4.130 4.130 4.270 -0.140 RESID 49 (K): CA 56.240 56.240 56.326 -0.086 RESID 49 (K): CB 30.920 30.920 32.869 -1.949 RESID 49 (K): H 8.000 8.000 8.177 -0.177 RESID 50 (D): N 119.180 119.180 122.619 -3.439 RESID 50 (D): HA 4.660 4.660 4.795 -0.135 RESID 50 (D): CA 51.600 51.600 53.441 -1.841 RESID 50 (D): CB 39.860 39.860 39.350 0.510 RESID 50 (D): H 7.500 7.500 7.838 -0.338 RESID 51 (V): N 122.100 122.100 124.637 -2.537 RESID 51 (V): HA 3.860 3.860 3.643 0.217 RESID 51 (V): CA 64.750 64.750 66.104 -1.354 RESID 51 (V): CB 31.970 31.970 31.412 0.558 RESID 51 (V): H 7.670 7.670 8.464 -0.794 RESID 52 (D): N 119.490 119.490 119.737 -0.247 RESID 52 (D): HA 4.350 4.350 4.333 0.017 RESID 52 (D): CA 57.160 57.160 57.772 -0.612 RESID 52 (D): CB 40.600 40.600 40.276 0.324 RESID 52 (D): H 8.130 8.130 8.301 -0.171 RESID 53 (A): N 122.220 122.220 122.377 -0.157 RESID 53 (A): HA 4.020 4.020 4.279 -0.259 RESID 53 (A): CA 54.560 54.560 54.896 -0.336 RESID 53 (A): CB 18.740 18.740 18.868 -0.128 RESID 53 (A): H 7.540 7.540 7.645 -0.105 RESID 54 (V): N 118.080 118.080 119.135 -1.055 RESID 54 (V): HA 3.350 3.350 3.598 -0.248 RESID 54 (V): CA 66.580 66.580 66.854 -0.274 RESID 54 (V): CB 31.720 31.720 30.921 0.799 RESID 54 (V): H 7.310 7.310 8.370 -1.060 RESID 55 (D): N 119.630 119.630 119.475 0.155 RESID 55 (D): HA 4.280 4.280 4.447 -0.167 RESID 55 (D): CA 57.380 57.380 57.303 0.077 RESID 55 (D): CB 40.910 40.910 40.780 0.130 RESID 55 (D): H 8.530 8.530 8.775 -0.245 RESID 56 (K): N 118.060 118.060 119.953 -1.893 RESID 56 (K): HA 3.930 3.930 4.107 -0.177 RESID 56 (K): CA 59.820 59.820 59.458 0.362 RESID 56 (K): CB 32.500 32.500 32.681 -0.181 RESID 56 (K): H 7.950 7.950 7.371 0.579 RESID 57 (V): N 119.310 119.310 121.300 -1.990 RESID 57 (V): HA 3.720 3.720 3.924 -0.204 RESID 57 (V): CA 66.060 66.060 64.682 1.378 RESID 57 (V): CB 32.090 32.090 31.661 0.429 RESID 57 (V): H 7.280 7.280 8.208 -0.928 RESID 58 (M): N 115.980 115.980 119.030 -3.050 RESID 58 (M): HA 4.090 4.090 4.071 0.019 RESID 58 (M): CA 57.370 57.370 59.122 -1.752 RESID 58 (M): CB 31.310 31.310 31.852 -0.542 RESID 58 (M): H 8.360 8.360 8.175 0.185 RESID 59 (K): N 118.900 118.900 117.457 1.443 RESID 59 (K): HA 4.070 4.070 4.053 0.017 RESID 59 (K): CA 59.270 59.270 59.179 0.090 RESID 59 (K): CB 32.510 32.510 31.831 0.679 RESID 59 (K): H 8.620 8.620 7.728 0.892 RESID 60 (E): N 119.830 119.830 121.113 -1.283 RESID 60 (E): HA 4.070 4.070 4.348 -0.278 RESID 60 (E): CA 59.270 59.270 58.719 0.551 RESID 60 (E): CB 28.660 28.660 29.988 -1.329 RESID 60 (E): H 7.430 7.430 7.598 -0.168 RESID 61 (L): N 116.920 116.920 119.839 -2.919 RESID 61 (L): HA 3.950 3.950 4.221 -0.271 RESID 61 (L): CA 57.270 57.270 57.054 0.216 RESID 61 (L): CB 40.550 40.550 42.075 -1.525 RESID 61 (L): H 7.580 7.580 8.414 -0.834 RESID 62 (D): N 116.060 116.060 118.152 -2.092 RESID 62 (D): HA 4.460 4.460 4.381 0.079 RESID 62 (D): CA 56.160 56.160 57.092 -0.932 RESID 62 (D): CB 41.640 41.640 41.358 0.282 RESID 62 (D): H 7.610 7.610 7.993 -0.383 RESID 63 (E): N 118.870 118.870 115.735 3.135 RESID 63 (E): HA 4.100 4.100 4.391 -0.291 RESID 63 (E): CA 58.040 58.040 56.451 1.589 RESID 63 (E): CB 30.050 30.050 29.485 0.565 RESID 63 (E): H 8.120 8.120 7.785 0.335 RESID 64 (N): N 117.720 117.720 117.806 -0.086 RESID 64 (N): HA 5.160 5.160 4.918 0.242 RESID 64 (N): CA 51.930 51.930 53.181 -1.250 RESID 64 (N): CB 38.650 38.650 40.167 -1.517 RESID 64 (N): H 7.720 7.720 7.850 -0.130 RESID 65 (G): N 107.110 107.110 110.384 -3.274 RESID 65 (G): CA 47.910 47.910 47.439 0.471 RESID 65 (G): H 7.750 7.750 8.039 -0.289 RESID 66 (D): N 115.600 115.600 120.348 -4.748 RESID 66 (D): HA 4.840 4.840 4.533 0.307 RESID 66 (D): CA 54.050 54.050 55.083 -1.033 RESID 66 (D): CB 40.600 40.600 40.506 0.094 RESID 66 (D): H 8.320 8.320 8.044 0.276 RESID 67 (G): N 109.220 109.220 108.461 0.759 RESID 67 (G): CA 44.810 44.810 44.961 -0.151 RESID 67 (G): H 8.260 8.260 8.104 0.156 RESID 68 (E): N 117.450 117.450 117.914 -0.464 RESID 68 (E): HA 5.250 5.250 5.273 -0.023 RESID 68 (E): CA 54.970 54.970 54.923 0.047 RESID 68 (E): CB 33.920 33.920 33.127 0.793 RESID 68 (E): H 8.500 8.500 8.329 0.171 RESID 69 (V): N 115.390 115.390 114.770 0.620 RESID 69 (V): HA 4.970 4.970 4.811 0.159 RESID 69 (V): CA 59.130 59.130 59.597 -0.467 RESID 69 (V): CB 35.090 35.090 34.951 0.139 RESID 69 (V): H 9.190 9.190 9.014 0.176 RESID 70 (D): N 120.970 120.970 116.390 4.580 RESID 70 (D): HA 5.570 5.570 5.339 0.231 RESID 70 (D): CA 51.040 51.040 52.827 -1.787 RESID 70 (D): CB 42.740 42.740 43.626 -0.886 RESID 70 (D): H 8.300 8.300 8.205 0.095 RESID 71 (F): N 119.360 119.360 119.398 -0.038 RESID 71 (F): HA 3.480 3.480 3.176 0.304 RESID 71 (F): CA 61.500 61.500 61.946 -0.446 RESID 71 (F): CB 40.600 40.600 39.729 0.871 RESID 71 (F): H 9.520 9.520 9.106 0.414 RESID 72 (Q): N 116.880 116.880 118.497 -1.617 RESID 72 (Q): HA 3.420 3.420 3.820 -0.400 RESID 72 (Q): CA 60.780 60.780 59.808 0.972 RESID 72 (Q): CB 28.980 28.980 28.433 0.547 RESID 72 (Q): H 8.180 8.180 9.369 -1.189 RESID 73 (E): N 119.720 119.720 118.619 1.101 RESID 73 (E): HA 3.990 3.990 4.014 -0.024 RESID 73 (E): CA 59.190 59.190 58.581 0.608 RESID 73 (E): CB 30.470 30.470 28.770 1.700 RESID 73 (E): H 8.250 8.250 7.815 0.435 RESID 74 (Y): N 122.440 122.440 121.897 0.543 RESID 74 (Y): HA 4.340 4.340 4.109 0.231 RESID 74 (Y): CA 60.270 60.270 60.913 -0.643 RESID 74 (Y): CB 36.820 36.820 38.053 -1.233 RESID 74 (Y): H 8.250 8.250 8.382 -0.132 RESID 75 (V): N 120.220 120.220 117.525 2.695 RESID 75 (V): HA 2.660 2.660 3.340 -0.680 RESID 75 (V): CA 66.980 66.980 66.472 0.508 RESID 75 (V): CB 30.480 30.480 31.124 -0.644 RESID 75 (V): H 8.010 8.010 7.725 0.285 RESID 76 (V): N 119.350 119.350 120.635 -1.285 RESID 76 (V): HA 3.350 3.350 3.737 -0.387 RESID 76 (V): CA 66.610 66.610 65.334 1.276 RESID 76 (V): CB 31.710 31.710 31.933 -0.223 RESID 76 (V): H 7.540 7.540 7.957 -0.417 RESID 77 (L): N 121.420 121.420 120.999 0.421 RESID 77 (L): HA 4.180 4.180 3.937 0.243 RESID 77 (L): CA 58.260 58.260 58.447 -0.187 RESID 77 (L): CB 41.950 41.950 41.626 0.324 RESID 77 (L): H 7.760 7.760 7.984 -0.224 RESID 78 (V): N 119.530 119.530 115.374 4.156 RESID 78 (V): HA 3.440 3.440 3.768 -0.328 RESID 78 (V): CA 67.230 67.230 65.793 1.437 RESID 78 (V): CB 31.410 31.410 31.227 0.183 RESID 78 (V): H 8.370 8.370 7.171 1.199 RESID 79 (A): N 125.030 125.030 122.434 2.596 RESID 79 (A): HA 4.030 4.030 4.103 -0.073 RESID 79 (A): CA 56.070 56.070 54.128 1.942 RESID 79 (A): CB 18.020 18.020 18.333 -0.313 RESID 79 (A): H 9.070 9.070 7.219 1.851 RESID 80 (A): N 122.060 122.060 121.515 0.545 RESID 80 (A): HA 3.990 3.990 3.879 0.111 RESID 80 (A): CA 55.380 55.380 54.982 0.398 RESID 80 (A): CB 17.560 17.560 18.172 -0.612 RESID 80 (A): H 8.350 8.350 8.496 -0.146 RESID 81 (L): N 117.650 117.650 115.112 2.538 RESID 81 (L): HA 4.050 4.050 3.811 0.239 RESID 81 (L): CA 57.690 57.690 57.025 0.665 RESID 81 (L): CB 41.830 41.830 41.452 0.378 RESID 81 (L): H 8.060 8.060 7.406 0.654 RESID 82 (T): N 117.560 117.560 115.780 1.780 RESID 82 (T): HA 3.680 3.680 2.748 0.932 RESID 82 (T): CA 68.820 68.820 66.206 2.614 RESID 82 (T): CB 67.570 67.570 68.375 -0.805 RESID 82 (T): H 8.320 8.320 6.874 1.446 RESID 83 (V): N 121.390 121.390 118.217 3.173 RESID 83 (V): HA 3.090 3.090 3.620 -0.530 RESID 83 (V): CA 65.120 65.120 65.509 -0.389 RESID 83 (V): CB 30.880 30.880 30.024 0.856 RESID 83 (V): H 8.000 8.000 7.874 0.126 RESID 84 (A): N 116.970 116.970 121.885 -4.915 RESID 84 (A): HA 4.580 4.580 3.970 0.610 RESID 84 (A): CA 53.640 53.640 55.058 -1.418 RESID 84 (A): CB 20.820 20.820 18.116 2.704 RESID 84 (A): H 7.100 7.100 7.412 -0.312 RESID 85 (C): N 112.170 112.170 114.156 -1.986 RESID 85 (C): HA 4.540 4.540 4.420 0.120 RESID 85 (C): CA 60.330 60.330 59.167 1.163 RESID 85 (C): CB 32.390 32.390 28.324 4.066 RESID 85 (C): H 7.360 7.360 7.619 -0.259 RESID 86 (N): N 118.980 118.980 121.021 -2.041 RESID 86 (N): HA 4.480 4.480 4.878 -0.398 RESID 86 (N): CA 54.750 54.750 55.693 -0.943 RESID 86 (N): CB 42.110 42.110 38.532 3.579 RESID 86 (N): H 8.440 8.440 8.651 -0.211 RESID 87 (N): N 124.820 124.820 119.703 5.117 RESID 87 (N): HA 4.350 4.350 4.245 0.105 RESID 87 (N): CA 56.490 56.490 55.498 0.993 RESID 87 (N): CB 38.330 38.330 37.700 0.630 RESID 87 (N): H 9.210 9.210 7.387 1.823 RESID 88 (F): N 120.560 120.560 120.603 -0.043 RESID 88 (F): HA 4.110 4.110 2.882 1.228 RESID 88 (F): CA 60.480 60.480 60.225 0.255 RESID 88 (F): CB 39.460 39.460 38.425 1.035 RESID 88 (F): H 8.690 8.690 7.203 1.487 RESID 89 (F): N 112.650 112.650 116.235 -3.585 RESID 89 (F): HA 3.760 3.760 4.310 -0.550 RESID 89 (F): CA 59.000 59.000 58.314 0.686 RESID 89 (F): CB 39.020 39.020 38.152 0.868 RESID 89 (F): H 7.440 7.440 7.922 -0.482 RESID 90 (W): N 118.650 118.650 118.698 -0.048 RESID 90 (W): HA 4.590 4.590 4.511 0.079 RESID 90 (W): CA 56.300 56.300 55.107 1.193 RESID 90 (W): CB 31.450 31.450 26.632 4.818 RESID 90 (W): H 7.360 7.360 7.665 -0.305 RESID 91 (E): N 121.410 121.410 121.160 0.250 RESID 91 (E): HA 4.350 4.350 4.082 0.268 RESID 91 (E): CA 56.490 56.490 56.100 0.390 RESID 91 (E): CB 30.470 30.470 29.938 0.532 RESID 91 (E): H 7.820 7.820 7.820 0.000 RESID 92 (N): N 120.680 120.680 117.790 2.890 RESID 92 (N): HA 4.730 4.730 4.783 -0.053 RESID 92 (N): CA 52.820 52.820 53.218 -0.398 RESID 92 (N): CB 39.010 39.010 39.011 -0.001 RESID 92 (N): H 8.590 8.590 8.588 0.002 N HA C CA CB H RESID 3 (E): -0.802 -0.028 ----- 1.359 -0.768 0.395 RESID 4 (L): 3.725 0.015 ----- 0.066 0.953 0.681 RESID 5 (E): -0.839 -0.785 ----- 0.135 -0.342 -0.717 RESID 6 (T): 0.499 -0.037 ----- 1.000 0.530 0.679 RESID 7 (A): 0.805 0.179 ----- 0.733 -0.202 0.982 RESID 8 (M): -1.410 0.734 ----- -2.409 -2.837 0.511 RESID 9 (E): 1.787 0.094 ----- 1.047 -0.101 0.648 RESID 10 (T): 5.104 -0.042 ----- 1.890 -1.053 0.502 RESID 11 (L): 1.085 -0.182 ----- 2.513 1.046 0.550 RESID 12 (I): 3.797 -0.614 ----- 1.504 0.368 0.617 RESID 13 (N): 0.169 -0.162 ----- 0.186 0.136 0.190 RESID 14 (V): 3.726 -0.084 ----- 2.323 -0.737 1.482 RESID 15 (F): 0.069 -0.145 ----- 1.454 0.380 -0.358 RESID 16 (H): 1.647 0.930 ----- -2.764 -0.345 1.200 RESID 17 (A): -2.487 -0.082 ----- 0.051 -0.933 1.014 RESID 18 (H): -3.206 -0.351 ----- 1.653 1.640 -0.237 RESID 19 (S): ----- -0.134 ----- 2.484 -1.686 ----- RESID 20 (G): -7.084 ----- ----- -0.046 ----- -0.391 RESID 21 (K): -1.920 0.012 ----- -0.106 0.599 -0.388 RESID 22 (E): 0.648 0.134 ----- -0.643 1.217 -0.159 RESID 23 (G): 0.443 ----- ----- 0.839 ----- 0.159 RESID 24 (D): 1.461 -0.326 ----- 0.472 0.621 -0.039 RESID 25 (K): 3.831 -0.116 ----- -0.200 -0.804 -0.102 RESID 26 (Y): 0.040 0.471 ----- -0.594 -0.554 0.351 RESID 27 (K): 0.413 -0.059 ----- -0.368 0.374 0.557 RESID 28 (L): 2.794 0.119 ----- -1.320 0.222 -0.057 RESID 29 (S): 6.433 0.127 ----- 0.896 -0.451 0.385 RESID 30 (K): -1.754 -0.109 ----- 0.897 -0.735 0.587 RESID 31 (K): 2.125 0.158 ----- 0.245 0.746 0.529 RESID 32 (E): 0.914 -0.084 ----- -0.288 -0.805 -0.056 RESID 33 (L): 0.767 0.051 ----- -1.003 -1.358 0.988 RESID 34 (K): 1.443 -0.354 ----- 1.131 -0.769 -0.047 RESID 35 (E): -1.625 -0.360 ----- 0.418 -0.722 -0.467 RESID 36 (L): 3.975 -0.511 ----- 1.265 0.393 0.493 RESID 37 (L): 1.407 -0.632 ----- 0.753 -1.221 0.013 RESID 38 (Q): -3.478 -0.454 ----- 0.757 0.299 0.149 RESID 39 (T): -2.816 -0.141 ----- 1.849 0.366 0.097 RESID 40 (E): -1.290 0.335 ----- -0.221 -1.536 0.950 RESID 41 (L): 0.527 0.496 ----- -1.996 -2.393 0.192 RESID 42 (S): -3.216 -0.224 ----- 2.524 1.375 -1.307 RESID 43 (G): 4.042 ----- ----- 1.516 ----- 0.812 RESID 44 (F): 5.607 0.250 ----- -1.671 -2.320 1.447 RESID 45 (L): -3.850 0.167 ----- -0.340 0.289 0.995 RESID 46 (D): 2.919 0.177 ----- 0.538 0.500 -0.314 RESID 47 (A): 4.314 0.108 ----- -1.760 -1.726 0.032 RESID 48 (Q): -0.676 0.095 ----- 0.908 2.618 -0.921 RESID 49 (K): 0.839 -0.140 ----- -0.086 -1.949 -0.177 RESID 50 (D): -3.439 -0.135 ----- -1.841 0.510 -0.338 RESID 51 (V): -2.537 0.217 ----- -1.354 0.558 -0.794 RESID 52 (D): -0.247 0.017 ----- -0.612 0.324 -0.171 RESID 53 (A): -0.157 -0.259 ----- -0.336 -0.128 -0.105 RESID 54 (V): -1.055 -0.248 ----- -0.274 0.799 -1.060 RESID 55 (D): 0.155 -0.167 ----- 0.077 0.130 -0.245 RESID 56 (K): -1.893 -0.177 ----- 0.362 -0.181 0.579 RESID 57 (V): -1.990 -0.204 ----- 1.378 0.429 -0.928 RESID 58 (M): -3.050 0.019 ----- -1.752 -0.542 0.185 RESID 59 (K): 1.443 0.017 ----- 0.090 0.679 0.892 RESID 60 (E): -1.283 -0.278 ----- 0.551 -1.329 -0.168 RESID 61 (L): -2.919 -0.271 ----- 0.216 -1.525 -0.834 RESID 62 (D): -2.092 0.079 ----- -0.932 0.282 -0.383 RESID 63 (E): 3.135 -0.291 ----- 1.589 0.565 0.335 RESID 64 (N): -0.086 0.242 ----- -1.250 -1.517 -0.130 RESID 65 (G): -3.274 ----- ----- 0.471 ----- -0.289 RESID 66 (D): -4.748 0.307 ----- -1.033 0.094 0.276 RESID 67 (G): 0.759 ----- ----- -0.151 ----- 0.156 RESID 68 (E): -0.464 -0.023 ----- 0.047 0.793 0.171 RESID 69 (V): 0.620 0.159 ----- -0.467 0.139 0.176 RESID 70 (D): 4.580 0.231 ----- -1.787 -0.886 0.095 RESID 71 (F): -0.038 0.304 ----- -0.446 0.871 0.414 RESID 72 (Q): -1.617 -0.400 ----- 0.972 0.547 -1.189 RESID 73 (E): 1.101 -0.024 ----- 0.608 1.700 0.435 RESID 74 (Y): 0.543 0.231 ----- -0.643 -1.233 -0.132 RESID 75 (V): 2.695 -0.680 ----- 0.508 -0.644 0.285 RESID 76 (V): -1.285 -0.387 ----- 1.276 -0.223 -0.417 RESID 77 (L): 0.421 0.243 ----- -0.187 0.324 -0.224 RESID 78 (V): 4.156 -0.328 ----- 1.437 0.183 1.199 RESID 79 (A): 2.596 -0.073 ----- 1.942 -0.313 1.851 RESID 80 (A): 0.545 0.111 ----- 0.398 -0.612 -0.146 RESID 81 (L): 2.538 0.239 ----- 0.665 0.378 0.654 RESID 82 (T): 1.780 0.932 ----- 2.614 -0.805 1.446 RESID 83 (V): 3.173 -0.530 ----- -0.389 0.856 0.126 RESID 84 (A): -4.915 0.610 ----- -1.418 2.704 -0.312 RESID 85 (C): -1.986 0.120 ----- 1.163 4.066 -0.259 RESID 86 (N): -2.041 -0.398 ----- -0.943 3.579 -0.211 RESID 87 (N): 5.117 0.105 ----- 0.993 0.630 1.823 RESID 88 (F): -0.043 1.228 ----- 0.255 1.035 1.487 RESID 89 (F): -3.585 -0.550 ----- 0.686 0.868 -0.482 RESID 90 (W): -0.048 0.079 ----- 1.193 4.818 -0.305 RESID 91 (E): 0.250 0.268 ----- 0.390 0.532 0.000 RESID 92 (N): 2.890 -0.053 ----- -0.398 -0.001 0.002 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 90 Average Difference: -0.290 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 96 Average Difference: -0.014 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 91 Average Difference: -0.233 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 86 Average Difference: -0.080 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 90 Average Difference: -0.189 +/- 0.656 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.984 1.716 RESID 2 (S): HA 4.680 4.680 4.564 0.116 RESID 2 (S): CA 57.280 57.280 57.039 0.241 RESID 2 (S): CB 65.190 65.190 64.720 0.470 RESID 2 (S): H 9.250 9.250 8.144 1.106 RESID 3 (E): N 122.910 122.910 122.519 0.391 RESID 3 (E): HA 4.110 4.110 4.171 -0.061 RESID 3 (E): CA 60.480 60.480 58.777 1.703 RESID 3 (E): CB 29.010 29.010 29.812 -0.802 RESID 3 (E): H 9.250 9.250 8.858 0.392 RESID 4 (L): N 121.150 121.150 118.006 3.144 RESID 4 (L): HA 4.050 4.050 4.072 -0.022 RESID 4 (L): CA 57.690 57.690 57.528 0.162 RESID 4 (L): CB 42.150 42.150 41.178 0.972 RESID 4 (L): H 8.940 8.940 8.163 0.777 RESID 5 (E): N 118.630 118.630 119.018 -0.388 RESID 5 (E): HA 3.240 3.240 4.037 -0.797 RESID 5 (E): CA 59.710 59.710 59.312 0.398 RESID 5 (E): CB 28.970 28.970 28.886 0.084 RESID 5 (E): H 7.840 7.840 8.754 -0.913 RESID 6 (T): N 116.040 116.040 115.147 0.893 RESID 6 (T): HA 4.000 4.000 4.061 -0.061 RESID 6 (T): CA 66.620 66.620 65.447 1.173 RESID 6 (T): CB 68.650 68.650 68.376 0.274 RESID 6 (T): H 8.430 8.430 7.745 0.685 RESID 7 (A): N 125.730 125.730 124.991 0.739 RESID 7 (A): HA 4.270 4.270 4.076 0.194 RESID 7 (A): CA 55.590 55.590 55.036 0.554 RESID 7 (A): CB 18.150 18.150 18.411 -0.261 RESID 7 (A): H 8.290 8.290 7.695 0.595 RESID 8 (M): N 115.120 115.120 116.351 -1.231 RESID 8 (M): HA 4.870 4.870 4.146 0.724 RESID 8 (M): CA 56.540 56.540 58.935 -2.395 RESID 8 (M): CB 28.950 28.950 31.876 -2.926 RESID 8 (M): H 8.100 8.100 7.569 0.531 RESID 9 (E): N 120.560 120.560 118.373 2.187 RESID 9 (E): HA 4.110 4.110 3.963 0.147 RESID 9 (E): CA 60.480 60.480 59.383 1.097 RESID 9 (E): CB 28.840 28.840 28.983 -0.143 RESID 9 (E): H 8.710 8.710 7.948 0.762 RESID 10 (T): N 118.800 118.800 113.532 5.268 RESID 10 (T): HA 4.120 4.120 4.167 -0.047 RESID 10 (T): CA 67.230 67.230 65.290 1.940 RESID 10 (T): CB 67.570 67.570 68.633 -1.063 RESID 10 (T): H 8.470 8.470 7.902 0.568 RESID 11 (L): N 121.860 121.860 120.688 1.172 RESID 11 (L): HA 4.110 4.110 4.254 -0.144 RESID 11 (L): CA 60.480 60.480 57.891 2.589 RESID 11 (L): CB 41.940 41.940 40.745 1.195 RESID 11 (L): H 8.340 8.340 7.710 0.630 RESID 12 (I): N 121.270 121.270 117.353 3.917 RESID 12 (I): HA 3.550 3.550 4.175 -0.625 RESID 12 (I): CA 66.160 66.160 64.677 1.483 RESID 12 (I): CB 38.400 38.400 38.027 0.373 RESID 12 (I): H 8.480 8.480 7.824 0.656 RESID 13 (N): N 120.510 120.510 120.540 -0.030 RESID 13 (N): HA 4.350 4.350 4.503 -0.153 RESID 13 (N): CA 56.490 56.490 56.368 0.122 RESID 13 (N): CB 37.940 37.940 37.988 -0.048 RESID 13 (N): H 8.690 8.690 8.598 0.092 RESID 14 (V): N 121.990 121.990 117.964 4.026 RESID 14 (V): HA 3.870 3.870 3.954 -0.084 RESID 14 (V): CA 66.550 66.550 64.577 1.973 RESID 14 (V): CB 31.710 31.710 32.687 -0.977 RESID 14 (V): H 8.880 8.880 7.447 1.433 RESID 15 (F): N 120.470 120.470 119.665 0.805 RESID 15 (F): HA 3.570 3.570 3.758 -0.188 RESID 15 (F): CA 62.480 62.480 60.950 1.530 RESID 15 (F): CB 39.500 39.500 39.114 0.386 RESID 15 (F): H 7.480 7.480 7.769 -0.289 RESID 16 (H): N 118.280 118.280 116.270 2.010 RESID 16 (H): HA 5.250 5.250 4.422 0.828 RESID 16 (H): CA 54.970 54.970 58.197 -3.227 RESID 16 (H): CB 30.130 30.130 30.611 -0.481 RESID 16 (H): H 9.270 9.270 8.295 0.975 RESID 17 (A): N 121.080 121.080 123.952 -2.872 RESID 17 (A): HA 3.840 3.840 3.999 -0.159 RESID 17 (A): CA 54.440 54.440 54.017 0.423 RESID 17 (A): CB 17.600 17.600 18.765 -1.165 RESID 17 (A): H 8.160 8.160 7.413 0.747 RESID 18 (H): N 112.570 112.570 115.676 -3.106 RESID 18 (H): HA 4.350 4.350 4.627 -0.277 RESID 18 (H): CA 56.490 56.490 54.778 1.712 RESID 18 (H): CB 30.990 30.990 29.592 1.398 RESID 18 (H): H 7.410 7.410 7.469 -0.059 RESID 19 (S): HA 4.110 4.110 3.926 0.184 RESID 19 (S): CA 60.480 60.480 59.739 0.742 RESID 19 (S): CB 61.800 61.800 63.249 -1.449 RESID 20 (G): N 106.720 106.720 112.946 -6.226 RESID 20 (G): CA 45.240 45.240 45.393 -0.153 RESID 20 (G): H 8.260 8.260 8.760 -0.500 RESID 21 (K): N 120.240 120.240 122.008 -1.768 RESID 21 (K): HA 3.990 3.990 4.023 -0.033 RESID 21 (K): CA 58.460 58.460 58.545 -0.086 RESID 21 (K): CB 32.500 32.500 32.048 0.452 RESID 21 (K): H 7.640 7.640 7.739 -0.099 RESID 22 (E): N 117.060 117.060 117.006 0.054 RESID 22 (E): HA 4.430 4.430 4.239 0.191 RESID 22 (E): CA 55.380 55.380 56.328 -0.948 RESID 22 (E): CB 31.040 31.040 29.681 1.359 RESID 22 (E): H 7.840 7.840 8.087 -0.247 RESID 23 (G): N 107.770 107.770 106.598 1.172 RESID 23 (G): CA 45.830 45.830 45.514 0.316 RESID 23 (G): H 8.100 8.100 7.817 0.283 RESID 24 (D): N 122.990 122.990 122.116 0.874 RESID 24 (D): HA 4.580 4.580 4.908 -0.328 RESID 24 (D): CA 53.610 53.610 53.197 0.413 RESID 24 (D): CB 42.360 42.360 41.203 1.157 RESID 24 (D): H 8.190 8.190 7.968 0.222 RESID 25 (K): N 124.920 124.920 124.102 0.818 RESID 25 (K): HA 4.090 4.090 3.879 0.211 RESID 25 (K): CA 57.370 57.370 58.876 -1.506 RESID 25 (K): CB 32.010 32.010 32.407 -0.397 RESID 25 (K): H 8.440 8.440 8.792 -0.352 RESID 26 (Y): N 117.220 117.220 114.879 2.341 RESID 26 (Y): HA 5.120 5.120 4.564 0.556 RESID 26 (Y): CA 57.380 57.380 58.725 -1.345 RESID 26 (Y): CB 37.700 37.700 37.856 -0.156 RESID 26 (Y): H 8.490 8.490 8.056 0.434 RESID 27 (K): N 118.300 118.300 117.438 0.862 RESID 27 (K): HA 5.490 5.490 5.558 -0.068 RESID 27 (K): CA 53.820 53.820 54.046 -0.226 RESID 27 (K): CB 37.460 37.460 37.237 0.223 RESID 27 (K): H 7.870 7.870 7.916 -0.046 RESID 28 (L): N 121.380 121.380 118.016 3.364 RESID 28 (L): HA 4.730 4.730 4.587 0.143 RESID 28 (L): CA 52.820 52.820 54.224 -1.403 RESID 28 (L): CB 46.370 46.370 45.818 0.552 RESID 28 (L): H 8.830 8.830 8.982 -0.152 RESID 29 (S): N 120.620 120.620 114.592 6.028 RESID 29 (S): HA 5.030 5.030 5.114 -0.084 RESID 29 (S): CA 57.890 57.890 57.085 0.805 RESID 29 (S): CB 64.270 64.270 65.387 -1.117 RESID 29 (S): H 8.940 8.940 8.564 0.376 RESID 30 (K): N 124.430 124.430 125.816 -1.386 RESID 30 (K): HA 3.870 3.870 3.929 -0.059 RESID 30 (K): CA 61.630 61.630 60.663 0.967 RESID 30 (K): CB 31.710 31.710 32.432 -0.722 RESID 30 (K): H 8.820 8.820 8.278 0.542 RESID 31 (K): N 120.230 120.230 118.004 2.226 RESID 31 (K): HA 4.170 4.170 3.966 0.204 RESID 31 (K): CA 59.340 59.340 59.099 0.241 RESID 31 (K): CB 32.500 32.500 31.864 0.636 RESID 31 (K): H 8.730 8.730 7.822 0.908 RESID 32 (E): N 121.570 121.570 119.424 2.146 RESID 32 (E): HA 4.100 4.100 4.114 -0.014 RESID 32 (E): CA 58.040 58.040 58.546 -0.506 RESID 32 (E): CB 28.670 28.670 29.281 -0.611 RESID 32 (E): H 7.780 7.780 7.828 -0.048 RESID 33 (L): N 121.620 121.620 120.164 1.456 RESID 33 (L): HA 4.000 4.000 4.110 -0.110 RESID 33 (L): CA 57.290 57.290 57.366 -0.076 RESID 33 (L): CB 40.500 40.500 42.115 -1.615 RESID 33 (L): H 8.910 8.910 7.679 1.231 RESID 34 (K): N 120.460 120.460 119.552 0.908 RESID 34 (K): HA 3.620 3.620 4.021 -0.401 RESID 34 (K): CA 60.940 60.940 59.650 1.290 RESID 34 (K): CB 31.410 31.410 32.259 -0.849 RESID 34 (K): H 8.440 8.440 8.647 -0.207 RESID 35 (E): N 117.190 117.190 118.329 -1.139 RESID 35 (E): HA 4.070 4.070 4.415 -0.345 RESID 35 (E): CA 59.270 59.270 58.860 0.410 RESID 35 (E): CB 29.030 29.030 30.017 -0.987 RESID 35 (E): H 7.200 7.200 7.720 -0.520 RESID 36 (L): N 122.760 122.760 118.957 3.803 RESID 36 (L): HA 3.760 3.760 4.281 -0.521 RESID 36 (L): CA 59.000 59.000 57.912 1.088 RESID 36 (L): CB 42.280 42.280 41.794 0.486 RESID 36 (L): H 8.310 8.310 7.656 0.654 RESID 37 (L): N 120.220 120.220 118.882 1.338 RESID 37 (L): HA 3.680 3.680 4.344 -0.664 RESID 37 (L): CA 58.320 58.320 57.464 0.856 RESID 37 (L): CB 41.520 41.520 42.572 -1.052 RESID 37 (L): H 8.820 8.820 8.441 0.379 RESID 38 (Q): N 113.470 113.470 116.928 -3.458 RESID 38 (Q): HA 3.760 3.760 4.122 -0.362 RESID 38 (Q): CA 59.000 59.000 58.161 0.839 RESID 38 (Q): CB 28.860 28.860 28.637 0.223 RESID 38 (Q): H 8.110 8.110 8.031 0.079 RESID 39 (T): N 109.960 109.960 112.293 -2.333 RESID 39 (T): HA 4.290 4.290 4.302 -0.012 RESID 39 (T): CA 64.560 64.560 63.845 0.715 RESID 39 (T): CB 69.750 69.750 68.939 0.811 RESID 39 (T): H 7.720 7.720 7.519 0.201 RESID 40 (E): N 118.420 118.420 119.040 -0.620 RESID 40 (E): HA 4.720 4.720 4.395 0.325 RESID 40 (E): CA 56.790 56.790 56.662 0.128 RESID 40 (E): CB 30.200 30.200 32.000 -1.800 RESID 40 (E): H 9.020 9.020 7.878 1.142 RESID 41 (L): N 119.120 119.120 120.847 -1.727 RESID 41 (L): HA 5.130 5.130 4.610 0.520 RESID 41 (L): CA 53.160 53.160 53.530 -0.370 RESID 41 (L): CB 42.040 42.040 42.646 -0.606 RESID 41 (L): H 7.760 7.760 7.721 0.039 RESID 42 (S): N 112.960 112.960 116.553 -3.593 RESID 42 (S): HA 3.870 3.870 4.416 -0.546 RESID 42 (S): CA 61.630 61.630 57.980 3.650 RESID 42 (S): CB 62.790 62.790 61.684 1.105 RESID 42 (S): H 6.940 6.940 8.110 -1.170 RESID 43 (G): N 114.580 114.580 111.627 2.953 RESID 43 (G): CA 46.780 46.780 45.923 0.857 RESID 43 (G): H 9.250 9.250 8.781 0.469 RESID 44 (F): N 124.560 124.560 119.497 5.063 RESID 44 (F): HA 4.590 4.590 4.441 0.149 RESID 44 (F): CA 57.480 57.480 59.595 -2.115 RESID 44 (F): CB 35.950 35.950 38.389 -2.439 RESID 44 (F): H 8.320 8.320 7.584 0.736 RESID 45 (L): N 116.140 116.140 120.312 -4.172 RESID 45 (L): HA 4.170 4.170 4.048 0.122 RESID 45 (L): CA 57.370 57.370 57.932 -0.562 RESID 45 (L): CB 41.250 41.250 40.740 0.510 RESID 45 (L): H 8.650 8.650 8.155 0.495 RESID 46 (D): N 119.960 119.960 115.855 4.105 RESID 46 (D): HA 4.710 4.710 4.536 0.174 RESID 46 (D): CA 55.640 55.640 55.280 0.360 RESID 46 (D): CB 41.520 41.520 40.722 0.798 RESID 46 (D): H 7.730 7.730 7.724 0.006 RESID 47 (A): N 124.260 124.260 121.852 2.408 RESID 47 (A): HA 4.620 4.620 4.627 -0.007 RESID 47 (A): CA 50.510 50.510 51.726 -1.216 RESID 47 (A): CB 18.850 18.850 19.902 -1.052 RESID 47 (A): H 7.740 7.740 7.265 0.475 RESID 48 (Q): N 117.380 117.380 123.553 -6.173 RESID 48 (Q): HA 4.090 4.090 4.391 -0.301 RESID 48 (Q): CA 57.370 57.370 55.314 2.056 RESID 48 (Q): CB 30.470 30.470 29.662 0.808 RESID 48 (Q): H 7.650 7.650 8.370 -0.720 RESID 49 (K): N 121.400 121.400 123.184 -1.784 RESID 49 (K): HA 4.130 4.130 4.190 -0.060 RESID 49 (K): CA 56.240 56.240 56.623 -0.383 RESID 49 (K): CB 30.920 30.920 32.768 -1.848 RESID 49 (K): H 8.000 8.000 8.558 -0.558 RESID 50 (D): N 119.180 119.180 122.979 -3.799 RESID 50 (D): HA 4.660 4.660 4.829 -0.169 RESID 50 (D): CA 51.600 51.600 53.752 -2.152 RESID 50 (D): CB 39.860 39.860 39.536 0.324 RESID 50 (D): H 7.500 7.500 7.787 -0.287 RESID 51 (V): N 122.100 122.100 122.996 -0.896 RESID 51 (V): HA 3.860 3.860 3.623 0.237 RESID 51 (V): CA 64.750 64.750 66.702 -1.952 RESID 51 (V): CB 31.970 31.970 31.420 0.550 RESID 51 (V): H 7.670 7.670 8.613 -0.943 RESID 52 (D): N 119.490 119.490 119.917 -0.427 RESID 52 (D): HA 4.350 4.350 4.358 -0.008 RESID 52 (D): CA 57.160 57.160 57.639 -0.479 RESID 52 (D): CB 40.600 40.600 40.764 -0.164 RESID 52 (D): H 8.130 8.130 8.451 -0.321 RESID 53 (A): N 122.220 122.220 121.925 0.295 RESID 53 (A): HA 4.020 4.020 4.265 -0.245 RESID 53 (A): CA 54.560 54.560 54.928 -0.368 RESID 53 (A): CB 18.740 18.740 18.813 -0.073 RESID 53 (A): H 7.540 7.540 7.760 -0.220 RESID 54 (V): N 118.080 118.080 119.183 -1.103 RESID 54 (V): HA 3.350 3.350 3.570 -0.220 RESID 54 (V): CA 66.580 66.580 66.496 0.084 RESID 54 (V): CB 31.720 31.720 30.646 1.074 RESID 54 (V): H 7.310 7.310 8.320 -1.010 RESID 55 (D): N 119.630 119.630 119.068 0.562 RESID 55 (D): HA 4.280 4.280 4.363 -0.083 RESID 55 (D): CA 57.380 57.380 57.892 -0.512 RESID 55 (D): CB 40.910 40.910 40.833 0.077 RESID 55 (D): H 8.530 8.530 8.725 -0.195 RESID 56 (K): N 118.060 118.060 119.772 -1.712 RESID 56 (K): HA 3.930 3.930 4.135 -0.205 RESID 56 (K): CA 59.820 59.820 59.150 0.670 RESID 56 (K): CB 32.500 32.500 32.566 -0.066 RESID 56 (K): H 7.950 7.950 7.213 0.737 RESID 57 (V): N 119.310 119.310 121.984 -2.674 RESID 57 (V): HA 3.720 3.720 3.828 -0.108 RESID 57 (V): CA 66.060 66.060 65.070 0.990 RESID 57 (V): CB 32.090 32.090 31.857 0.233 RESID 57 (V): H 7.280 7.280 8.059 -0.779 RESID 58 (M): N 115.980 115.980 119.171 -3.191 RESID 58 (M): HA 4.090 4.090 4.086 0.004 RESID 58 (M): CA 57.370 57.370 58.955 -1.585 RESID 58 (M): CB 31.310 31.310 31.932 -0.622 RESID 58 (M): H 8.360 8.360 8.433 -0.073 RESID 59 (K): N 118.900 118.900 117.183 1.717 RESID 59 (K): HA 4.070 4.070 4.068 0.002 RESID 59 (K): CA 59.270 59.270 59.004 0.266 RESID 59 (K): CB 32.510 32.510 31.857 0.653 RESID 59 (K): H 8.620 8.620 7.608 1.012 RESID 60 (E): N 119.830 119.830 120.826 -0.996 RESID 60 (E): HA 4.070 4.070 4.274 -0.204 RESID 60 (E): CA 59.270 59.270 58.849 0.421 RESID 60 (E): CB 28.660 28.660 30.115 -1.455 RESID 60 (E): H 7.430 7.430 7.502 -0.072 RESID 61 (L): N 116.920 116.920 120.845 -3.925 RESID 61 (L): HA 3.950 3.950 4.111 -0.161 RESID 61 (L): CA 57.270 57.270 57.603 -0.333 RESID 61 (L): CB 40.550 40.550 41.455 -0.905 RESID 61 (L): H 7.580 7.580 8.487 -0.907 RESID 62 (D): N 116.060 116.060 118.033 -1.973 RESID 62 (D): HA 4.460 4.460 4.373 0.087 RESID 62 (D): CA 56.160 56.160 57.118 -0.958 RESID 62 (D): CB 41.640 41.640 41.023 0.617 RESID 62 (D): H 7.610 7.610 7.763 -0.153 RESID 63 (E): N 118.870 118.870 114.800 4.070 RESID 63 (E): HA 4.100 4.100 4.347 -0.247 RESID 63 (E): CA 58.040 58.040 57.505 0.535 RESID 63 (E): CB 30.050 30.050 29.931 0.119 RESID 63 (E): H 8.120 8.120 7.615 0.505 RESID 64 (N): N 117.720 117.720 119.019 -1.299 RESID 64 (N): HA 5.160 5.160 4.817 0.343 RESID 64 (N): CA 51.930 51.930 53.580 -1.650 RESID 64 (N): CB 38.650 38.650 38.541 0.109 RESID 64 (N): H 7.720 7.720 8.344 -0.624 RESID 65 (G): N 107.110 107.110 109.300 -2.190 RESID 65 (G): CA 47.910 47.910 46.664 1.246 RESID 65 (G): H 7.750 7.750 8.008 -0.258 RESID 66 (D): N 115.600 115.600 121.589 -5.989 RESID 66 (D): HA 4.840 4.840 4.759 0.081 RESID 66 (D): CA 54.050 54.050 53.694 0.356 RESID 66 (D): CB 40.600 40.600 41.550 -0.950 RESID 66 (D): H 8.320 8.320 7.598 0.722 RESID 67 (G): N 109.220 109.220 108.543 0.677 RESID 67 (G): CA 44.810 44.810 44.710 0.100 RESID 67 (G): H 8.260 8.260 7.740 0.520 RESID 68 (E): N 117.450 117.450 119.992 -2.542 RESID 68 (E): HA 5.250 5.250 5.133 0.117 RESID 68 (E): CA 54.970 54.970 55.454 -0.484 RESID 68 (E): CB 33.920 33.920 32.220 1.700 RESID 68 (E): H 8.500 8.500 8.387 0.113 RESID 69 (V): N 115.390 115.390 115.218 0.172 RESID 69 (V): HA 4.970 4.970 4.565 0.405 RESID 69 (V): CA 59.130 59.130 59.766 -0.636 RESID 69 (V): CB 35.090 35.090 35.164 -0.074 RESID 69 (V): H 9.190 9.190 9.083 0.107 RESID 70 (D): N 120.970 120.970 117.489 3.481 RESID 70 (D): HA 5.570 5.570 5.083 0.487 RESID 70 (D): CA 51.040 51.040 52.694 -1.654 RESID 70 (D): CB 42.740 42.740 44.016 -1.276 RESID 70 (D): H 8.300 8.300 7.940 0.360 RESID 71 (F): N 119.360 119.360 119.981 -0.621 RESID 71 (F): HA 3.480 3.480 3.103 0.377 RESID 71 (F): CA 61.500 61.500 62.159 -0.659 RESID 71 (F): CB 40.600 40.600 39.817 0.783 RESID 71 (F): H 9.520 9.520 8.999 0.521 RESID 72 (Q): N 116.880 116.880 118.761 -1.881 RESID 72 (Q): HA 3.420 3.420 3.867 -0.447 RESID 72 (Q): CA 60.780 60.780 58.995 1.785 RESID 72 (Q): CB 28.980 28.980 28.313 0.667 RESID 72 (Q): H 8.180 8.180 8.321 -0.141 RESID 73 (E): N 119.720 119.720 119.663 0.057 RESID 73 (E): HA 3.990 3.990 4.026 -0.036 RESID 73 (E): CA 59.190 59.190 58.858 0.332 RESID 73 (E): CB 30.470 30.470 29.454 1.016 RESID 73 (E): H 8.250 8.250 8.415 -0.165 RESID 74 (Y): N 122.440 122.440 120.784 1.656 RESID 74 (Y): HA 4.340 4.340 4.168 0.172 RESID 74 (Y): CA 60.270 60.270 60.951 -0.681 RESID 74 (Y): CB 36.820 36.820 38.221 -1.401 RESID 74 (Y): H 8.250 8.250 8.005 0.245 RESID 75 (V): N 120.220 120.220 117.609 2.611 RESID 75 (V): HA 2.660 2.660 3.379 -0.719 RESID 75 (V): CA 66.980 66.980 66.438 0.542 RESID 75 (V): CB 30.480 30.480 31.271 -0.791 RESID 75 (V): H 8.010 8.010 7.519 0.491 RESID 76 (V): N 119.350 119.350 120.388 -1.038 RESID 76 (V): HA 3.350 3.350 3.674 -0.324 RESID 76 (V): CA 66.610 66.610 65.448 1.162 RESID 76 (V): CB 31.710 31.710 31.761 -0.051 RESID 76 (V): H 7.540 7.540 8.067 -0.527 RESID 77 (L): N 121.420 121.420 120.735 0.685 RESID 77 (L): HA 4.180 4.180 3.941 0.239 RESID 77 (L): CA 58.260 58.260 58.232 0.028 RESID 77 (L): CB 41.950 41.950 41.567 0.383 RESID 77 (L): H 7.760 7.760 8.097 -0.337 RESID 78 (V): N 119.530 119.530 114.234 5.296 RESID 78 (V): HA 3.440 3.440 3.768 -0.328 RESID 78 (V): CA 67.230 67.230 65.075 2.155 RESID 78 (V): CB 31.410 31.410 30.732 0.678 RESID 78 (V): H 8.370 8.370 7.159 1.211 RESID 79 (A): N 125.030 125.030 122.671 2.359 RESID 79 (A): HA 4.030 4.030 4.137 -0.107 RESID 79 (A): CA 56.070 56.070 54.000 2.070 RESID 79 (A): CB 18.020 18.020 18.483 -0.463 RESID 79 (A): H 9.070 9.070 7.154 1.916 RESID 80 (A): N 122.060 122.060 121.452 0.608 RESID 80 (A): HA 3.990 3.990 3.886 0.104 RESID 80 (A): CA 55.380 55.380 54.933 0.447 RESID 80 (A): CB 17.560 17.560 18.156 -0.596 RESID 80 (A): H 8.350 8.350 8.475 -0.125 RESID 81 (L): N 117.650 117.650 116.157 1.493 RESID 81 (L): HA 4.050 4.050 3.790 0.260 RESID 81 (L): CA 57.690 57.690 57.372 0.318 RESID 81 (L): CB 41.830 41.830 41.139 0.691 RESID 81 (L): H 8.060 8.060 7.397 0.663 RESID 82 (T): N 117.560 117.560 114.714 2.846 RESID 82 (T): HA 3.680 3.680 2.878 0.802 RESID 82 (T): CA 68.820 68.820 66.032 2.788 RESID 82 (T): CB 67.570 67.570 67.980 -0.409 RESID 82 (T): H 8.320 8.320 6.789 1.531 RESID 83 (V): N 121.390 121.390 118.427 2.963 RESID 83 (V): HA 3.090 3.090 3.760 -0.670 RESID 83 (V): CA 65.120 65.120 65.607 -0.487 RESID 83 (V): CB 30.880 30.880 30.105 0.775 RESID 83 (V): H 8.000 8.000 7.553 0.447 RESID 84 (A): N 116.970 116.970 123.260 -6.290 RESID 84 (A): HA 4.580 4.580 4.004 0.576 RESID 84 (A): CA 53.640 53.640 55.015 -1.375 RESID 84 (A): CB 20.820 20.820 18.008 2.812 RESID 84 (A): H 7.100 7.100 7.297 -0.197 RESID 85 (C): N 112.170 112.170 114.700 -2.530 RESID 85 (C): HA 4.540 4.540 4.453 0.087 RESID 85 (C): CA 60.330 60.330 59.301 1.029 RESID 85 (C): CB 32.390 32.390 28.061 4.329 RESID 85 (C): H 7.360 7.360 7.751 -0.391 RESID 86 (N): N 118.980 118.980 120.443 -1.463 RESID 86 (N): HA 4.480 4.480 5.027 -0.547 RESID 86 (N): CA 54.750 54.750 54.915 -0.165 RESID 86 (N): CB 42.110 42.110 39.031 3.079 RESID 86 (N): H 8.440 8.440 8.158 0.282 RESID 87 (N): N 124.820 124.820 120.348 4.472 RESID 87 (N): HA 4.350 4.350 4.239 0.111 RESID 87 (N): CA 56.490 56.490 55.412 1.078 RESID 87 (N): CB 38.330 38.330 37.580 0.750 RESID 87 (N): H 9.210 9.210 8.012 1.198 RESID 88 (F): N 120.560 120.560 120.741 -0.181 RESID 88 (F): HA 4.110 4.110 3.199 0.911 RESID 88 (F): CA 60.480 60.480 60.349 0.131 RESID 88 (F): CB 39.460 39.460 38.619 0.841 RESID 88 (F): H 8.690 8.690 7.258 1.432 RESID 89 (F): N 112.650 112.650 116.915 -4.265 RESID 89 (F): HA 3.760 3.760 4.293 -0.533 RESID 89 (F): CA 59.000 59.000 58.722 0.278 RESID 89 (F): CB 39.020 39.020 38.193 0.827 RESID 89 (F): H 7.440 7.440 7.952 -0.512 RESID 90 (W): N 118.650 118.650 117.676 0.974 RESID 90 (W): HA 4.590 4.590 4.515 0.075 RESID 90 (W): CA 56.300 56.300 55.124 1.176 RESID 90 (W): CB 31.450 31.450 27.230 4.220 RESID 90 (W): H 7.360 7.360 7.304 0.056 RESID 91 (E): N 121.410 121.410 120.668 0.742 RESID 91 (E): HA 4.350 4.350 4.232 0.118 RESID 91 (E): CA 56.490 56.490 56.611 -0.121 RESID 91 (E): CB 30.470 30.470 30.072 0.398 RESID 91 (E): H 7.820 7.820 8.046 -0.226 RESID 92 (N): N 120.680 120.680 121.159 -0.479 RESID 92 (N): HA 4.730 4.730 4.702 0.028 RESID 92 (N): CA 52.820 52.820 53.857 -1.037 RESID 92 (N): CB 39.010 39.010 38.911 0.099 RESID 92 (N): H 8.590 8.590 8.662 -0.072 N HA C CA CB H RESID 3 (E): 0.391 -0.061 ----- 1.703 -0.802 0.392 RESID 4 (L): 3.144 -0.022 ----- 0.162 0.972 0.777 RESID 5 (E): -0.388 -0.797 ----- 0.398 0.084 -0.913 RESID 6 (T): 0.893 -0.061 ----- 1.173 0.274 0.685 RESID 7 (A): 0.739 0.194 ----- 0.554 -0.261 0.595 RESID 8 (M): -1.231 0.724 ----- -2.395 -2.926 0.531 RESID 9 (E): 2.187 0.147 ----- 1.097 -0.143 0.762 RESID 10 (T): 5.268 -0.047 ----- 1.940 -1.063 0.568 RESID 11 (L): 1.172 -0.144 ----- 2.589 1.195 0.630 RESID 12 (I): 3.917 -0.625 ----- 1.483 0.373 0.656 RESID 13 (N): -0.030 -0.153 ----- 0.122 -0.048 0.092 RESID 14 (V): 4.026 -0.084 ----- 1.973 -0.977 1.433 RESID 15 (F): 0.805 -0.188 ----- 1.530 0.386 -0.289 RESID 16 (H): 2.010 0.828 ----- -3.227 -0.481 0.975 RESID 17 (A): -2.872 -0.159 ----- 0.423 -1.165 0.747 RESID 18 (H): -3.106 -0.277 ----- 1.712 1.398 -0.059 RESID 19 (S): ----- 0.184 ----- 0.742 -1.449 ----- RESID 20 (G): -6.226 ----- ----- -0.153 ----- -0.500 RESID 21 (K): -1.768 -0.033 ----- -0.086 0.452 -0.099 RESID 22 (E): 0.054 0.191 ----- -0.948 1.359 -0.247 RESID 23 (G): 1.172 ----- ----- 0.316 ----- 0.283 RESID 24 (D): 0.874 -0.328 ----- 0.413 1.157 0.222 RESID 25 (K): 0.818 0.211 ----- -1.506 -0.397 -0.352 RESID 26 (Y): 2.341 0.556 ----- -1.345 -0.156 0.434 RESID 27 (K): 0.862 -0.068 ----- -0.226 0.223 -0.046 RESID 28 (L): 3.364 0.143 ----- -1.403 0.552 -0.152 RESID 29 (S): 6.028 -0.084 ----- 0.805 -1.117 0.376 RESID 30 (K): -1.386 -0.059 ----- 0.967 -0.722 0.542 RESID 31 (K): 2.226 0.204 ----- 0.241 0.636 0.908 RESID 32 (E): 2.146 -0.014 ----- -0.506 -0.611 -0.048 RESID 33 (L): 1.456 -0.110 ----- -0.076 -1.615 1.231 RESID 34 (K): 0.908 -0.401 ----- 1.290 -0.849 -0.207 RESID 35 (E): -1.139 -0.345 ----- 0.410 -0.987 -0.520 RESID 36 (L): 3.803 -0.521 ----- 1.088 0.486 0.654 RESID 37 (L): 1.338 -0.664 ----- 0.856 -1.052 0.379 RESID 38 (Q): -3.458 -0.362 ----- 0.839 0.223 0.079 RESID 39 (T): -2.333 -0.012 ----- 0.715 0.811 0.201 RESID 40 (E): -0.620 0.325 ----- 0.128 -1.800 1.142 RESID 41 (L): -1.727 0.520 ----- -0.370 -0.606 0.039 RESID 42 (S): -3.593 -0.546 ----- 3.650 1.105 -1.170 RESID 43 (G): 2.953 ----- ----- 0.857 ----- 0.469 RESID 44 (F): 5.063 0.149 ----- -2.115 -2.439 0.736 RESID 45 (L): -4.172 0.122 ----- -0.562 0.510 0.495 RESID 46 (D): 4.105 0.174 ----- 0.360 0.798 0.006 RESID 47 (A): 2.408 -0.007 ----- -1.216 -1.052 0.475 RESID 48 (Q): -6.173 -0.301 ----- 2.056 0.808 -0.720 RESID 49 (K): -1.784 -0.060 ----- -0.383 -1.848 -0.558 RESID 50 (D): -3.799 -0.169 ----- -2.152 0.324 -0.287 RESID 51 (V): -0.896 0.237 ----- -1.952 0.550 -0.943 RESID 52 (D): -0.427 -0.008 ----- -0.479 -0.164 -0.321 RESID 53 (A): 0.295 -0.245 ----- -0.368 -0.073 -0.220 RESID 54 (V): -1.103 -0.220 ----- 0.084 1.074 -1.010 RESID 55 (D): 0.562 -0.083 ----- -0.512 0.077 -0.195 RESID 56 (K): -1.712 -0.205 ----- 0.670 -0.066 0.737 RESID 57 (V): -2.674 -0.108 ----- 0.990 0.233 -0.779 RESID 58 (M): -3.191 0.004 ----- -1.585 -0.622 -0.073 RESID 59 (K): 1.717 0.002 ----- 0.266 0.653 1.012 RESID 60 (E): -0.996 -0.204 ----- 0.421 -1.455 -0.072 RESID 61 (L): -3.925 -0.161 ----- -0.333 -0.905 -0.907 RESID 62 (D): -1.973 0.087 ----- -0.958 0.617 -0.153 RESID 63 (E): 4.070 -0.247 ----- 0.535 0.119 0.505 RESID 64 (N): -1.299 0.343 ----- -1.650 0.109 -0.624 RESID 65 (G): -2.190 ----- ----- 1.246 ----- -0.258 RESID 66 (D): -5.989 0.081 ----- 0.356 -0.950 0.722 RESID 67 (G): 0.677 ----- ----- 0.100 ----- 0.520 RESID 68 (E): -2.542 0.117 ----- -0.484 1.700 0.113 RESID 69 (V): 0.172 0.405 ----- -0.636 -0.074 0.107 RESID 70 (D): 3.481 0.487 ----- -1.654 -1.276 0.360 RESID 71 (F): -0.621 0.377 ----- -0.659 0.783 0.521 RESID 72 (Q): -1.881 -0.447 ----- 1.785 0.667 -0.141 RESID 73 (E): 0.057 -0.036 ----- 0.332 1.016 -0.165 RESID 74 (Y): 1.656 0.172 ----- -0.681 -1.401 0.245 RESID 75 (V): 2.611 -0.719 ----- 0.542 -0.791 0.491 RESID 76 (V): -1.038 -0.324 ----- 1.162 -0.051 -0.527 RESID 77 (L): 0.685 0.239 ----- 0.028 0.383 -0.337 RESID 78 (V): 5.296 -0.328 ----- 2.155 0.678 1.211 RESID 79 (A): 2.359 -0.107 ----- 2.070 -0.463 1.916 RESID 80 (A): 0.608 0.104 ----- 0.447 -0.596 -0.125 RESID 81 (L): 1.493 0.260 ----- 0.318 0.691 0.663 RESID 82 (T): 2.846 0.802 ----- 2.788 -0.409 1.531 RESID 83 (V): 2.963 -0.670 ----- -0.487 0.775 0.447 RESID 84 (A): -6.290 0.576 ----- -1.375 2.812 -0.197 RESID 85 (C): -2.530 0.087 ----- 1.029 4.329 -0.391 RESID 86 (N): -1.463 -0.547 ----- -0.165 3.079 0.282 RESID 87 (N): 4.472 0.111 ----- 1.078 0.750 1.198 RESID 88 (F): -0.181 0.911 ----- 0.131 0.841 1.432 RESID 89 (F): -4.265 -0.533 ----- 0.278 0.827 -0.512 RESID 90 (W): 0.974 0.075 ----- 1.176 4.220 0.056 RESID 91 (E): 0.742 0.118 ----- -0.121 0.398 -0.226 RESID 92 (N): -0.479 0.028 ----- -1.037 0.099 -0.072 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 90 Average Difference: -0.138 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 96 Average Difference: -0.006 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 91 Average Difference: -0.209 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 86 Average Difference: -0.095 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 90 Average Difference: -0.203 +/- 0.626 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 117.219 1.481 RESID 2 (S): HA 4.680 4.680 4.547 0.133 RESID 2 (S): CA 57.280 57.280 57.918 -0.638 RESID 2 (S): CB 65.190 65.190 64.277 0.913 RESID 2 (S): H 9.250 9.250 8.494 0.756 RESID 3 (E): N 122.910 122.910 122.613 0.297 RESID 3 (E): HA 4.110 4.110 4.081 0.029 RESID 3 (E): CA 60.480 60.480 59.195 1.285 RESID 3 (E): CB 29.010 29.010 29.810 -0.800 RESID 3 (E): H 9.250 9.250 8.747 0.503 RESID 4 (L): N 121.150 121.150 117.553 3.597 RESID 4 (L): HA 4.050 4.050 4.134 -0.084 RESID 4 (L): CA 57.690 57.690 57.562 0.128 RESID 4 (L): CB 42.150 42.150 41.027 1.123 RESID 4 (L): H 8.940 8.940 7.886 1.054 RESID 5 (E): N 118.630 118.630 119.550 -0.920 RESID 5 (E): HA 3.240 3.240 4.004 -0.764 RESID 5 (E): CA 59.710 59.710 59.583 0.127 RESID 5 (E): CB 28.970 28.970 29.276 -0.306 RESID 5 (E): H 7.840 7.840 8.652 -0.812 RESID 6 (T): N 116.040 116.040 115.628 0.412 RESID 6 (T): HA 4.000 4.000 4.029 -0.029 RESID 6 (T): CA 66.620 66.620 65.647 0.973 RESID 6 (T): CB 68.650 68.650 68.207 0.443 RESID 6 (T): H 8.430 8.430 7.746 0.684 RESID 7 (A): N 125.730 125.730 125.260 0.470 RESID 7 (A): HA 4.270 4.270 4.112 0.158 RESID 7 (A): CA 55.590 55.590 54.889 0.701 RESID 7 (A): CB 18.150 18.150 18.460 -0.310 RESID 7 (A): H 8.290 8.290 7.686 0.604 RESID 8 (M): N 115.120 115.120 116.316 -1.196 RESID 8 (M): HA 4.870 4.870 4.141 0.729 RESID 8 (M): CA 56.540 56.540 58.851 -2.311 RESID 8 (M): CB 28.950 28.950 31.933 -2.983 RESID 8 (M): H 8.100 8.100 7.639 0.461 RESID 9 (E): N 120.560 120.560 118.564 1.996 RESID 9 (E): HA 4.110 4.110 4.002 0.108 RESID 9 (E): CA 60.480 60.480 59.502 0.978 RESID 9 (E): CB 28.840 28.840 28.874 -0.034 RESID 9 (E): H 8.710 8.710 8.063 0.647 RESID 10 (T): N 118.800 118.800 113.555 5.245 RESID 10 (T): HA 4.120 4.120 4.149 -0.029 RESID 10 (T): CA 67.230 67.230 65.307 1.923 RESID 10 (T): CB 67.570 67.570 68.561 -0.991 RESID 10 (T): H 8.470 8.470 7.896 0.574 RESID 11 (L): N 121.860 121.860 121.429 0.431 RESID 11 (L): HA 4.110 4.110 4.289 -0.179 RESID 11 (L): CA 60.480 60.480 57.882 2.598 RESID 11 (L): CB 41.940 41.940 40.626 1.314 RESID 11 (L): H 8.340 8.340 7.731 0.609 RESID 12 (I): N 121.270 121.270 117.239 4.031 RESID 12 (I): HA 3.550 3.550 4.106 -0.556 RESID 12 (I): CA 66.160 66.160 64.803 1.357 RESID 12 (I): CB 38.400 38.400 37.929 0.471 RESID 12 (I): H 8.480 8.480 7.820 0.660 RESID 13 (N): N 120.510 120.510 120.544 -0.034 RESID 13 (N): HA 4.350 4.350 4.524 -0.174 RESID 13 (N): CA 56.490 56.490 56.400 0.090 RESID 13 (N): CB 37.940 37.940 37.873 0.067 RESID 13 (N): H 8.690 8.690 8.575 0.115 RESID 14 (V): N 121.990 121.990 118.920 3.070 RESID 14 (V): HA 3.870 3.870 3.953 -0.083 RESID 14 (V): CA 66.550 66.550 64.669 1.881 RESID 14 (V): CB 31.710 31.710 32.380 -0.670 RESID 14 (V): H 8.880 8.880 7.434 1.446 RESID 15 (F): N 120.470 120.470 119.566 0.904 RESID 15 (F): HA 3.570 3.570 3.726 -0.156 RESID 15 (F): CA 62.480 62.480 60.998 1.482 RESID 15 (F): CB 39.500 39.500 39.077 0.423 RESID 15 (F): H 7.480 7.480 7.738 -0.258 RESID 16 (H): N 118.280 118.280 116.911 1.369 RESID 16 (H): HA 5.250 5.250 4.354 0.896 RESID 16 (H): CA 54.970 54.970 58.284 -3.314 RESID 16 (H): CB 30.130 30.130 30.706 -0.576 RESID 16 (H): H 9.270 9.270 8.368 0.902 RESID 17 (A): N 121.080 121.080 122.921 -1.841 RESID 17 (A): HA 3.840 3.840 3.960 -0.120 RESID 17 (A): CA 54.440 54.440 54.110 0.330 RESID 17 (A): CB 17.600 17.600 18.778 -1.178 RESID 17 (A): H 8.160 8.160 7.537 0.623 RESID 18 (H): N 112.570 112.570 113.739 -1.169 RESID 18 (H): HA 4.350 4.350 4.639 -0.289 RESID 18 (H): CA 56.490 56.490 55.246 1.244 RESID 18 (H): CB 30.990 30.990 30.094 0.896 RESID 18 (H): H 7.410 7.410 7.718 -0.308 RESID 19 (S): HA 4.110 4.110 4.190 -0.080 RESID 19 (S): CA 60.480 60.480 58.237 2.243 RESID 19 (S): CB 61.800 61.800 64.563 -2.763 RESID 20 (G): N 106.720 106.720 111.115 -4.395 RESID 20 (G): CA 45.240 45.240 45.593 -0.353 RESID 20 (G): H 8.260 8.260 8.437 -0.177 RESID 21 (K): N 120.240 120.240 119.013 1.227 RESID 21 (K): HA 3.990 3.990 4.301 -0.311 RESID 21 (K): CA 58.460 58.460 57.020 1.440 RESID 21 (K): CB 32.500 32.500 32.346 0.154 RESID 21 (K): H 7.640 7.640 8.245 -0.605 RESID 22 (E): N 117.060 117.060 119.841 -2.781 RESID 22 (E): HA 4.430 4.430 4.306 0.124 RESID 22 (E): CA 55.380 55.380 55.737 -0.357 RESID 22 (E): CB 31.040 31.040 29.714 1.326 RESID 22 (E): H 7.840 7.840 8.380 -0.540 RESID 23 (G): N 107.770 107.770 105.252 2.518 RESID 23 (G): CA 45.830 45.830 45.089 0.741 RESID 23 (G): H 8.100 8.100 8.407 -0.307 RESID 24 (D): N 122.990 122.990 118.448 4.542 RESID 24 (D): HA 4.580 4.580 4.883 -0.303 RESID 24 (D): CA 53.610 53.610 52.518 1.092 RESID 24 (D): CB 42.360 42.360 44.027 -1.667 RESID 24 (D): H 8.190 8.190 7.692 0.498 RESID 25 (K): N 124.920 124.920 118.694 6.226 RESID 25 (K): HA 4.090 4.090 4.226 -0.136 RESID 25 (K): CA 57.370 57.370 57.050 0.320 RESID 25 (K): CB 32.010 32.010 32.912 -0.902 RESID 25 (K): H 8.440 8.440 8.417 0.023 RESID 26 (Y): N 117.220 117.220 116.805 0.415 RESID 26 (Y): HA 5.120 5.120 4.608 0.512 RESID 26 (Y): CA 57.380 57.380 56.933 0.447 RESID 26 (Y): CB 37.700 37.700 37.404 0.296 RESID 26 (Y): H 8.490 8.490 7.913 0.577 RESID 27 (K): N 118.300 118.300 117.875 0.425 RESID 27 (K): HA 5.490 5.490 5.561 -0.071 RESID 27 (K): CA 53.820 53.820 54.374 -0.554 RESID 27 (K): CB 37.460 37.460 37.056 0.404 RESID 27 (K): H 7.870 7.870 7.337 0.533 RESID 28 (L): N 121.380 121.380 120.137 1.243 RESID 28 (L): HA 4.730 4.730 4.692 0.038 RESID 28 (L): CA 52.820 52.820 54.498 -1.678 RESID 28 (L): CB 46.370 46.370 46.170 0.200 RESID 28 (L): H 8.830 8.830 8.971 -0.141 RESID 29 (S): N 120.620 120.620 115.888 4.732 RESID 29 (S): HA 5.030 5.030 5.152 -0.122 RESID 29 (S): CA 57.890 57.890 57.806 0.084 RESID 29 (S): CB 64.270 64.270 64.721 -0.451 RESID 29 (S): H 8.940 8.940 8.553 0.387 RESID 30 (K): N 124.430 124.430 122.242 2.188 RESID 30 (K): HA 3.870 3.870 4.158 -0.288 RESID 30 (K): CA 61.630 61.630 59.719 1.911 RESID 30 (K): CB 31.710 31.710 32.784 -1.074 RESID 30 (K): H 8.820 8.820 8.251 0.569 RESID 31 (K): N 120.230 120.230 119.308 0.922 RESID 31 (K): HA 4.170 4.170 3.965 0.205 RESID 31 (K): CA 59.340 59.340 59.356 -0.016 RESID 31 (K): CB 32.500 32.500 31.933 0.567 RESID 31 (K): H 8.730 8.730 7.486 1.244 RESID 32 (E): N 121.570 121.570 120.135 1.435 RESID 32 (E): HA 4.100 4.100 4.057 0.043 RESID 32 (E): CA 58.040 58.040 59.249 -1.209 RESID 32 (E): CB 28.670 28.670 29.221 -0.551 RESID 32 (E): H 7.780 7.780 7.936 -0.156 RESID 33 (L): N 121.620 121.620 119.128 2.492 RESID 33 (L): HA 4.000 4.000 3.954 0.046 RESID 33 (L): CA 57.290 57.290 57.673 -0.383 RESID 33 (L): CB 40.500 40.500 41.884 -1.384 RESID 33 (L): H 8.910 8.910 7.518 1.392 RESID 34 (K): N 120.460 120.460 119.546 0.914 RESID 34 (K): HA 3.620 3.620 4.005 -0.385 RESID 34 (K): CA 60.940 60.940 59.612 1.328 RESID 34 (K): CB 31.410 31.410 32.273 -0.863 RESID 34 (K): H 8.440 8.440 8.166 0.274 RESID 35 (E): N 117.190 117.190 119.619 -2.429 RESID 35 (E): HA 4.070 4.070 4.468 -0.398 RESID 35 (E): CA 59.270 59.270 58.833 0.437 RESID 35 (E): CB 29.030 29.030 29.848 -0.817 RESID 35 (E): H 7.200 7.200 8.104 -0.904 RESID 36 (L): N 122.760 122.760 118.483 4.277 RESID 36 (L): HA 3.760 3.760 4.238 -0.478 RESID 36 (L): CA 59.000 59.000 57.723 1.277 RESID 36 (L): CB 42.280 42.280 41.090 1.190 RESID 36 (L): H 8.310 8.310 7.674 0.636 RESID 37 (L): N 120.220 120.220 118.824 1.396 RESID 37 (L): HA 3.680 3.680 4.277 -0.597 RESID 37 (L): CA 58.320 58.320 57.481 0.839 RESID 37 (L): CB 41.520 41.520 42.504 -0.984 RESID 37 (L): H 8.820 8.820 8.323 0.497 RESID 38 (Q): N 113.470 113.470 116.722 -3.252 RESID 38 (Q): HA 3.760 3.760 4.180 -0.420 RESID 38 (Q): CA 59.000 59.000 58.127 0.873 RESID 38 (Q): CB 28.860 28.860 28.431 0.429 RESID 38 (Q): H 8.110 8.110 7.939 0.171 RESID 39 (T): N 109.960 109.960 113.152 -3.192 RESID 39 (T): HA 4.290 4.290 4.352 -0.062 RESID 39 (T): CA 64.560 64.560 63.759 0.801 RESID 39 (T): CB 69.750 69.750 69.286 0.464 RESID 39 (T): H 7.720 7.720 7.611 0.109 RESID 40 (E): N 118.420 118.420 119.072 -0.652 RESID 40 (E): HA 4.720 4.720 4.384 0.336 RESID 40 (E): CA 56.790 56.790 56.629 0.161 RESID 40 (E): CB 30.200 30.200 31.947 -1.747 RESID 40 (E): H 9.020 9.020 7.879 1.141 RESID 41 (L): N 119.120 119.120 120.610 -1.490 RESID 41 (L): HA 5.130 5.130 4.637 0.493 RESID 41 (L): CA 53.160 53.160 53.430 -0.270 RESID 41 (L): CB 42.040 42.040 42.677 -0.637 RESID 41 (L): H 7.760 7.760 7.684 0.076 RESID 42 (S): N 112.960 112.960 115.774 -2.814 RESID 42 (S): HA 3.870 3.870 4.402 -0.532 RESID 42 (S): CA 61.630 61.630 57.538 4.092 RESID 42 (S): CB 62.790 62.790 62.176 0.614 RESID 42 (S): H 6.940 6.940 8.113 -1.173 RESID 43 (G): N 114.580 114.580 113.364 1.216 RESID 43 (G): CA 46.780 46.780 45.609 1.171 RESID 43 (G): H 9.250 9.250 8.621 0.629 RESID 44 (F): N 124.560 124.560 118.327 6.233 RESID 44 (F): HA 4.590 4.590 4.332 0.258 RESID 44 (F): CA 57.480 57.480 59.194 -1.714 RESID 44 (F): CB 35.950 35.950 38.835 -2.885 RESID 44 (F): H 8.320 8.320 7.567 0.753 RESID 45 (L): N 116.140 116.140 119.058 -2.918 RESID 45 (L): HA 4.170 4.170 4.031 0.139 RESID 45 (L): CA 57.370 57.370 57.981 -0.611 RESID 45 (L): CB 41.250 41.250 40.812 0.438 RESID 45 (L): H 8.650 8.650 7.718 0.932 RESID 46 (D): N 119.960 119.960 117.401 2.559 RESID 46 (D): HA 4.710 4.710 4.544 0.166 RESID 46 (D): CA 55.640 55.640 55.190 0.450 RESID 46 (D): CB 41.520 41.520 41.043 0.477 RESID 46 (D): H 7.730 7.730 8.042 -0.312 RESID 47 (A): N 124.260 124.260 120.062 4.198 RESID 47 (A): HA 4.620 4.620 4.577 0.043 RESID 47 (A): CA 50.510 50.510 52.251 -1.741 RESID 47 (A): CB 18.850 18.850 20.561 -1.711 RESID 47 (A): H 7.740 7.740 7.459 0.281 RESID 48 (Q): N 117.380 117.380 118.155 -0.775 RESID 48 (Q): HA 4.090 4.090 4.013 0.077 RESID 48 (Q): CA 57.370 57.370 56.547 0.823 RESID 48 (Q): CB 30.470 30.470 27.865 2.605 RESID 48 (Q): H 7.650 7.650 8.617 -0.967 RESID 49 (K): N 121.400 121.400 120.725 0.675 RESID 49 (K): HA 4.130 4.130 4.376 -0.246 RESID 49 (K): CA 56.240 56.240 56.446 -0.206 RESID 49 (K): CB 30.920 30.920 33.078 -2.158 RESID 49 (K): H 8.000 8.000 8.247 -0.247 RESID 50 (D): N 119.180 119.180 122.751 -3.571 RESID 50 (D): HA 4.660 4.660 4.932 -0.272 RESID 50 (D): CA 51.600 51.600 53.961 -2.361 RESID 50 (D): CB 39.860 39.860 39.753 0.107 RESID 50 (D): H 7.500 7.500 7.867 -0.367 RESID 51 (V): N 122.100 122.100 125.350 -3.250 RESID 51 (V): HA 3.860 3.860 3.675 0.185 RESID 51 (V): CA 64.750 64.750 66.565 -1.815 RESID 51 (V): CB 31.970 31.970 31.821 0.149 RESID 51 (V): H 7.670 7.670 8.378 -0.708 RESID 52 (D): N 119.490 119.490 119.225 0.265 RESID 52 (D): HA 4.350 4.350 4.300 0.050 RESID 52 (D): CA 57.160 57.160 57.606 -0.446 RESID 52 (D): CB 40.600 40.600 40.681 -0.081 RESID 52 (D): H 8.130 8.130 8.569 -0.439 RESID 53 (A): N 122.220 122.220 121.635 0.585 RESID 53 (A): HA 4.020 4.020 4.280 -0.260 RESID 53 (A): CA 54.560 54.560 54.901 -0.341 RESID 53 (A): CB 18.740 18.740 18.872 -0.132 RESID 53 (A): H 7.540 7.540 7.659 -0.119 RESID 54 (V): N 118.080 118.080 118.539 -0.459 RESID 54 (V): HA 3.350 3.350 3.611 -0.261 RESID 54 (V): CA 66.580 66.580 66.859 -0.279 RESID 54 (V): CB 31.720 31.720 31.334 0.386 RESID 54 (V): H 7.310 7.310 8.290 -0.980 RESID 55 (D): N 119.630 119.630 119.173 0.457 RESID 55 (D): HA 4.280 4.280 4.497 -0.217 RESID 55 (D): CA 57.380 57.380 57.105 0.275 RESID 55 (D): CB 40.910 40.910 40.853 0.057 RESID 55 (D): H 8.530 8.530 8.731 -0.201 RESID 56 (K): N 118.060 118.060 119.839 -1.779 RESID 56 (K): HA 3.930 3.930 4.154 -0.224 RESID 56 (K): CA 59.820 59.820 59.072 0.748 RESID 56 (K): CB 32.500 32.500 32.354 0.146 RESID 56 (K): H 7.950 7.950 7.402 0.548 RESID 57 (V): N 119.310 119.310 120.993 -1.683 RESID 57 (V): HA 3.720 3.720 3.923 -0.203 RESID 57 (V): CA 66.060 66.060 64.533 1.527 RESID 57 (V): CB 32.090 32.090 32.004 0.086 RESID 57 (V): H 7.280 7.280 7.725 -0.445 RESID 58 (M): N 115.980 115.980 119.542 -3.562 RESID 58 (M): HA 4.090 4.090 4.102 -0.012 RESID 58 (M): CA 57.370 57.370 58.895 -1.525 RESID 58 (M): CB 31.310 31.310 31.822 -0.512 RESID 58 (M): H 8.360 8.360 7.822 0.538 RESID 59 (K): N 118.900 118.900 117.293 1.607 RESID 59 (K): HA 4.070 4.070 4.081 -0.011 RESID 59 (K): CA 59.270 59.270 59.140 0.130 RESID 59 (K): CB 32.510 32.510 31.907 0.603 RESID 59 (K): H 8.620 8.620 7.773 0.847 RESID 60 (E): N 119.830 119.830 121.827 -1.997 RESID 60 (E): HA 4.070 4.070 4.323 -0.253 RESID 60 (E): CA 59.270 59.270 58.731 0.539 RESID 60 (E): CB 28.660 28.660 30.226 -1.566 RESID 60 (E): H 7.430 7.430 7.467 -0.037 RESID 61 (L): N 116.920 116.920 120.725 -3.805 RESID 61 (L): HA 3.950 3.950 4.018 -0.068 RESID 61 (L): CA 57.270 57.270 57.885 -0.615 RESID 61 (L): CB 40.550 40.550 41.331 -0.781 RESID 61 (L): H 7.580 7.580 8.704 -1.124 RESID 62 (D): N 116.060 116.060 117.095 -1.035 RESID 62 (D): HA 4.460 4.460 4.404 0.056 RESID 62 (D): CA 56.160 56.160 56.882 -0.722 RESID 62 (D): CB 41.640 41.640 41.118 0.521 RESID 62 (D): H 7.610 7.610 7.914 -0.304 RESID 63 (E): N 118.870 118.870 114.943 3.927 RESID 63 (E): HA 4.100 4.100 4.321 -0.221 RESID 63 (E): CA 58.040 58.040 57.654 0.386 RESID 63 (E): CB 30.050 30.050 30.263 -0.213 RESID 63 (E): H 8.120 8.120 7.696 0.424 RESID 64 (N): N 117.720 117.720 118.836 -1.116 RESID 64 (N): HA 5.160 5.160 4.906 0.254 RESID 64 (N): CA 51.930 51.930 54.370 -2.440 RESID 64 (N): CB 38.650 38.650 39.251 -0.601 RESID 64 (N): H 7.720 7.720 8.730 -1.010 RESID 65 (G): N 107.110 107.110 109.683 -2.573 RESID 65 (G): CA 47.910 47.910 47.188 0.722 RESID 65 (G): H 7.750 7.750 8.216 -0.466 RESID 66 (D): N 115.600 115.600 119.965 -4.365 RESID 66 (D): HA 4.840 4.840 4.639 0.201 RESID 66 (D): CA 54.050 54.050 53.218 0.832 RESID 66 (D): CB 40.600 40.600 40.401 0.199 RESID 66 (D): H 8.320 8.320 7.748 0.572 RESID 67 (G): N 109.220 109.220 109.026 0.194 RESID 67 (G): CA 44.810 44.810 44.119 0.691 RESID 67 (G): H 8.260 8.260 7.809 0.451 RESID 68 (E): N 117.450 117.450 120.747 -3.297 RESID 68 (E): HA 5.250 5.250 4.942 0.308 RESID 68 (E): CA 54.970 54.970 55.844 -0.874 RESID 68 (E): CB 33.920 33.920 31.839 2.081 RESID 68 (E): H 8.500 8.500 8.446 0.054 RESID 69 (V): N 115.390 115.390 117.968 -2.578 RESID 69 (V): HA 4.970 4.970 4.689 0.281 RESID 69 (V): CA 59.130 59.130 58.802 0.328 RESID 69 (V): CB 35.090 35.090 34.960 0.130 RESID 69 (V): H 9.190 9.190 9.261 -0.071 RESID 70 (D): N 120.970 120.970 117.217 3.753 RESID 70 (D): HA 5.570 5.570 5.122 0.449 RESID 70 (D): CA 51.040 51.040 52.825 -1.785 RESID 70 (D): CB 42.740 42.740 44.136 -1.396 RESID 70 (D): H 8.300 8.300 8.054 0.246 RESID 71 (F): N 119.360 119.360 118.805 0.555 RESID 71 (F): HA 3.480 3.480 3.382 0.098 RESID 71 (F): CA 61.500 61.500 60.852 0.648 RESID 71 (F): CB 40.600 40.600 39.581 1.020 RESID 71 (F): H 9.520 9.520 8.945 0.575 RESID 72 (Q): N 116.880 116.880 118.473 -1.593 RESID 72 (Q): HA 3.420 3.420 3.840 -0.420 RESID 72 (Q): CA 60.780 60.780 58.904 1.875 RESID 72 (Q): CB 28.980 28.980 28.551 0.429 RESID 72 (Q): H 8.180 8.180 8.594 -0.414 RESID 73 (E): N 119.720 119.720 119.927 -0.207 RESID 73 (E): HA 3.990 3.990 4.036 -0.046 RESID 73 (E): CA 59.190 59.190 58.829 0.361 RESID 73 (E): CB 30.470 30.470 29.445 1.025 RESID 73 (E): H 8.250 8.250 7.735 0.515 RESID 74 (Y): N 122.440 122.440 120.273 2.167 RESID 74 (Y): HA 4.340 4.340 4.171 0.169 RESID 74 (Y): CA 60.270 60.270 61.199 -0.929 RESID 74 (Y): CB 36.820 36.820 38.368 -1.548 RESID 74 (Y): H 8.250 8.250 7.977 0.273 RESID 75 (V): N 120.220 120.220 118.154 2.066 RESID 75 (V): HA 2.660 2.660 3.453 -0.793 RESID 75 (V): CA 66.980 66.980 65.125 1.855 RESID 75 (V): CB 30.480 30.480 31.202 -0.722 RESID 75 (V): H 8.010 8.010 7.242 0.768 RESID 76 (V): N 119.350 119.350 120.199 -0.849 RESID 76 (V): HA 3.350 3.350 3.635 -0.285 RESID 76 (V): CA 66.610 66.610 65.579 1.030 RESID 76 (V): CB 31.710 31.710 31.638 0.072 RESID 76 (V): H 7.540 7.540 8.103 -0.563 RESID 77 (L): N 121.420 121.420 120.177 1.243 RESID 77 (L): HA 4.180 4.180 3.918 0.262 RESID 77 (L): CA 58.260 58.260 58.015 0.245 RESID 77 (L): CB 41.950 41.950 40.989 0.961 RESID 77 (L): H 7.760 7.760 8.163 -0.403 RESID 78 (V): N 119.530 119.530 115.193 4.337 RESID 78 (V): HA 3.440 3.440 3.762 -0.322 RESID 78 (V): CA 67.230 67.230 64.627 2.603 RESID 78 (V): CB 31.410 31.410 30.448 0.962 RESID 78 (V): H 8.370 8.370 7.157 1.213 RESID 79 (A): N 125.030 125.030 123.444 1.586 RESID 79 (A): HA 4.030 4.030 4.076 -0.046 RESID 79 (A): CA 56.070 56.070 54.174 1.896 RESID 79 (A): CB 18.020 18.020 18.510 -0.490 RESID 79 (A): H 9.070 9.070 7.131 1.939 RESID 80 (A): N 122.060 122.060 121.428 0.632 RESID 80 (A): HA 3.990 3.990 3.881 0.109 RESID 80 (A): CA 55.380 55.380 54.936 0.444 RESID 80 (A): CB 17.560 17.560 18.148 -0.588 RESID 80 (A): H 8.350 8.350 8.498 -0.148 RESID 81 (L): N 117.650 117.650 116.346 1.304 RESID 81 (L): HA 4.050 4.050 3.820 0.230 RESID 81 (L): CA 57.690 57.690 57.484 0.206 RESID 81 (L): CB 41.830 41.830 41.104 0.726 RESID 81 (L): H 8.060 8.060 7.354 0.706 RESID 82 (T): N 117.560 117.560 114.900 2.660 RESID 82 (T): HA 3.680 3.680 2.798 0.882 RESID 82 (T): CA 68.820 68.820 65.730 3.090 RESID 82 (T): CB 67.570 67.570 67.985 -0.415 RESID 82 (T): H 8.320 8.320 6.795 1.525 RESID 83 (V): N 121.390 121.390 118.934 2.456 RESID 83 (V): HA 3.090 3.090 3.727 -0.637 RESID 83 (V): CA 65.120 65.120 65.507 -0.386 RESID 83 (V): CB 30.880 30.880 30.286 0.594 RESID 83 (V): H 8.000 8.000 7.675 0.325 RESID 84 (A): N 116.970 116.970 121.573 -4.603 RESID 84 (A): HA 4.580 4.580 4.013 0.567 RESID 84 (A): CA 53.640 53.640 54.941 -1.301 RESID 84 (A): CB 20.820 20.820 17.906 2.914 RESID 84 (A): H 7.100 7.100 7.325 -0.225 RESID 85 (C): N 112.170 112.170 114.206 -2.036 RESID 85 (C): HA 4.540 4.540 4.502 0.038 RESID 85 (C): CA 60.330 60.330 58.716 1.614 RESID 85 (C): CB 32.390 32.390 27.368 5.022 RESID 85 (C): H 7.360 7.360 7.633 -0.273 RESID 86 (N): N 118.980 118.980 119.984 -1.004 RESID 86 (N): HA 4.480 4.480 4.738 -0.258 RESID 86 (N): CA 54.750 54.750 54.906 -0.156 RESID 86 (N): CB 42.110 42.110 39.608 2.502 RESID 86 (N): H 8.440 8.440 7.745 0.695 RESID 87 (N): N 124.820 124.820 120.356 4.464 RESID 87 (N): HA 4.350 4.350 4.152 0.198 RESID 87 (N): CA 56.490 56.490 55.552 0.938 RESID 87 (N): CB 38.330 38.330 37.403 0.927 RESID 87 (N): H 9.210 9.210 8.229 0.981 RESID 88 (F): N 120.560 120.560 120.575 -0.015 RESID 88 (F): HA 4.110 4.110 3.562 0.548 RESID 88 (F): CA 60.480 60.480 60.457 0.023 RESID 88 (F): CB 39.460 39.460 38.920 0.540 RESID 88 (F): H 8.690 8.690 7.384 1.306 RESID 89 (F): N 112.650 112.650 117.751 -5.101 RESID 89 (F): HA 3.760 3.760 4.466 -0.706 RESID 89 (F): CA 59.000 59.000 57.898 1.102 RESID 89 (F): CB 39.020 39.020 37.909 1.111 RESID 89 (F): H 7.440 7.440 8.406 -0.966 RESID 90 (W): N 118.650 118.650 120.905 -2.255 RESID 90 (W): HA 4.590 4.590 4.670 -0.080 RESID 90 (W): CA 56.300 56.300 54.297 2.003 RESID 90 (W): CB 31.450 31.450 26.145 5.304 RESID 90 (W): H 7.360 7.360 7.878 -0.518 RESID 91 (E): N 121.410 121.410 120.793 0.617 RESID 91 (E): HA 4.350 4.350 4.420 -0.070 RESID 91 (E): CA 56.490 56.490 55.613 0.877 RESID 91 (E): CB 30.470 30.470 30.835 -0.365 RESID 91 (E): H 7.820 7.820 8.078 -0.258 RESID 92 (N): N 120.680 120.680 120.480 0.200 RESID 92 (N): HA 4.730 4.730 4.776 -0.046 RESID 92 (N): CA 52.820 52.820 53.325 -0.505 RESID 92 (N): CB 39.010 39.010 38.936 0.074 RESID 92 (N): H 8.590 8.590 8.473 0.117 N HA C CA CB H RESID 3 (E): 0.297 0.029 ----- 1.285 -0.800 0.503 RESID 4 (L): 3.597 -0.084 ----- 0.128 1.123 1.054 RESID 5 (E): -0.920 -0.764 ----- 0.127 -0.306 -0.812 RESID 6 (T): 0.412 -0.029 ----- 0.973 0.443 0.684 RESID 7 (A): 0.470 0.158 ----- 0.701 -0.310 0.604 RESID 8 (M): -1.196 0.729 ----- -2.311 -2.983 0.461 RESID 9 (E): 1.996 0.108 ----- 0.978 -0.034 0.647 RESID 10 (T): 5.245 -0.029 ----- 1.923 -0.991 0.574 RESID 11 (L): 0.431 -0.179 ----- 2.598 1.314 0.609 RESID 12 (I): 4.031 -0.556 ----- 1.357 0.471 0.660 RESID 13 (N): -0.034 -0.174 ----- 0.090 0.067 0.115 RESID 14 (V): 3.070 -0.083 ----- 1.881 -0.670 1.446 RESID 15 (F): 0.904 -0.156 ----- 1.482 0.423 -0.258 RESID 16 (H): 1.369 0.896 ----- -3.314 -0.576 0.902 RESID 17 (A): -1.841 -0.120 ----- 0.330 -1.178 0.623 RESID 18 (H): -1.169 -0.289 ----- 1.244 0.896 -0.308 RESID 19 (S): ----- -0.080 ----- 2.243 -2.763 ----- RESID 20 (G): -4.395 ----- ----- -0.353 ----- -0.177 RESID 21 (K): 1.227 -0.311 ----- 1.440 0.154 -0.605 RESID 22 (E): -2.781 0.124 ----- -0.357 1.326 -0.540 RESID 23 (G): 2.518 ----- ----- 0.741 ----- -0.307 RESID 24 (D): 4.542 -0.303 ----- 1.092 -1.667 0.498 RESID 25 (K): 6.226 -0.136 ----- 0.320 -0.902 0.023 RESID 26 (Y): 0.415 0.512 ----- 0.447 0.296 0.577 RESID 27 (K): 0.425 -0.071 ----- -0.554 0.404 0.533 RESID 28 (L): 1.243 0.038 ----- -1.678 0.200 -0.141 RESID 29 (S): 4.732 -0.122 ----- 0.084 -0.451 0.387 RESID 30 (K): 2.188 -0.288 ----- 1.911 -1.074 0.569 RESID 31 (K): 0.922 0.205 ----- -0.016 0.567 1.244 RESID 32 (E): 1.435 0.043 ----- -1.209 -0.551 -0.156 RESID 33 (L): 2.492 0.046 ----- -0.383 -1.384 1.392 RESID 34 (K): 0.914 -0.385 ----- 1.328 -0.863 0.274 RESID 35 (E): -2.429 -0.398 ----- 0.437 -0.817 -0.904 RESID 36 (L): 4.277 -0.478 ----- 1.277 1.190 0.636 RESID 37 (L): 1.396 -0.597 ----- 0.839 -0.984 0.497 RESID 38 (Q): -3.252 -0.420 ----- 0.873 0.429 0.171 RESID 39 (T): -3.192 -0.062 ----- 0.801 0.464 0.109 RESID 40 (E): -0.652 0.336 ----- 0.161 -1.747 1.141 RESID 41 (L): -1.490 0.493 ----- -0.270 -0.637 0.076 RESID 42 (S): -2.814 -0.532 ----- 4.092 0.614 -1.173 RESID 43 (G): 1.216 ----- ----- 1.171 ----- 0.629 RESID 44 (F): 6.233 0.258 ----- -1.714 -2.885 0.753 RESID 45 (L): -2.918 0.139 ----- -0.611 0.438 0.932 RESID 46 (D): 2.559 0.166 ----- 0.450 0.477 -0.312 RESID 47 (A): 4.198 0.043 ----- -1.741 -1.711 0.281 RESID 48 (Q): -0.775 0.077 ----- 0.823 2.605 -0.967 RESID 49 (K): 0.675 -0.246 ----- -0.206 -2.158 -0.247 RESID 50 (D): -3.571 -0.272 ----- -2.361 0.107 -0.367 RESID 51 (V): -3.250 0.185 ----- -1.815 0.149 -0.708 RESID 52 (D): 0.265 0.050 ----- -0.446 -0.081 -0.439 RESID 53 (A): 0.585 -0.260 ----- -0.341 -0.132 -0.119 RESID 54 (V): -0.459 -0.261 ----- -0.279 0.386 -0.980 RESID 55 (D): 0.457 -0.217 ----- 0.275 0.057 -0.201 RESID 56 (K): -1.779 -0.224 ----- 0.748 0.146 0.548 RESID 57 (V): -1.683 -0.203 ----- 1.527 0.086 -0.445 RESID 58 (M): -3.562 -0.012 ----- -1.525 -0.512 0.538 RESID 59 (K): 1.607 -0.011 ----- 0.130 0.603 0.847 RESID 60 (E): -1.997 -0.253 ----- 0.539 -1.566 -0.037 RESID 61 (L): -3.805 -0.068 ----- -0.615 -0.781 -1.124 RESID 62 (D): -1.035 0.056 ----- -0.722 0.521 -0.304 RESID 63 (E): 3.927 -0.221 ----- 0.386 -0.213 0.424 RESID 64 (N): -1.116 0.254 ----- -2.440 -0.601 -1.010 RESID 65 (G): -2.573 ----- ----- 0.722 ----- -0.466 RESID 66 (D): -4.365 0.201 ----- 0.832 0.199 0.572 RESID 67 (G): 0.194 ----- ----- 0.691 ----- 0.451 RESID 68 (E): -3.297 0.308 ----- -0.874 2.081 0.054 RESID 69 (V): -2.578 0.281 ----- 0.328 0.130 -0.071 RESID 70 (D): 3.753 0.449 ----- -1.785 -1.396 0.246 RESID 71 (F): 0.555 0.098 ----- 0.648 1.020 0.575 RESID 72 (Q): -1.593 -0.420 ----- 1.875 0.429 -0.414 RESID 73 (E): -0.207 -0.046 ----- 0.361 1.025 0.515 RESID 74 (Y): 2.167 0.169 ----- -0.929 -1.548 0.273 RESID 75 (V): 2.066 -0.793 ----- 1.855 -0.722 0.768 RESID 76 (V): -0.849 -0.285 ----- 1.030 0.072 -0.563 RESID 77 (L): 1.243 0.262 ----- 0.245 0.961 -0.403 RESID 78 (V): 4.337 -0.322 ----- 2.603 0.962 1.213 RESID 79 (A): 1.586 -0.046 ----- 1.896 -0.490 1.939 RESID 80 (A): 0.632 0.109 ----- 0.444 -0.588 -0.148 RESID 81 (L): 1.304 0.230 ----- 0.206 0.726 0.706 RESID 82 (T): 2.660 0.882 ----- 3.090 -0.415 1.525 RESID 83 (V): 2.456 -0.637 ----- -0.386 0.594 0.325 RESID 84 (A): -4.603 0.567 ----- -1.301 2.914 -0.225 RESID 85 (C): -2.036 0.038 ----- 1.614 5.022 -0.273 RESID 86 (N): -1.004 -0.258 ----- -0.156 2.502 0.695 RESID 87 (N): 4.464 0.198 ----- 0.938 0.927 0.981 RESID 88 (F): -0.015 0.548 ----- 0.023 0.540 1.306 RESID 89 (F): -5.101 -0.706 ----- 1.102 1.111 -0.966 RESID 90 (W): -2.255 -0.080 ----- 2.003 5.304 -0.518 RESID 91 (E): 0.617 -0.070 ----- 0.877 -0.365 -0.258 RESID 92 (N): 0.200 -0.046 ----- -0.505 0.074 0.117 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 90 Average Difference: -0.285 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 96 Average Difference: 0.019 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 91 Average Difference: -0.338 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 86 Average Difference: -0.065 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 90 Average Difference: -0.200 +/- 0.665 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 115.749 2.951 RESID 2 (S): HA 4.680 4.680 4.552 0.128 RESID 2 (S): CA 57.280 57.280 57.143 0.137 RESID 2 (S): CB 65.190 65.190 64.604 0.586 RESID 2 (S): H 9.250 9.250 8.387 0.863 RESID 3 (E): N 122.910 122.910 121.357 1.553 RESID 3 (E): HA 4.110 4.110 4.178 -0.068 RESID 3 (E): CA 60.480 60.480 58.824 1.656 RESID 3 (E): CB 29.010 29.010 29.818 -0.808 RESID 3 (E): H 9.250 9.250 8.822 0.428 RESID 4 (L): N 121.150 121.150 117.905 3.245 RESID 4 (L): HA 4.050 4.050 4.023 0.027 RESID 4 (L): CA 57.690 57.690 57.579 0.111 RESID 4 (L): CB 42.150 42.150 41.172 0.978 RESID 4 (L): H 8.940 8.940 8.169 0.771 RESID 5 (E): N 118.630 118.630 119.416 -0.786 RESID 5 (E): HA 3.240 3.240 4.059 -0.819 RESID 5 (E): CA 59.710 59.710 59.419 0.291 RESID 5 (E): CB 28.970 28.970 29.052 -0.083 RESID 5 (E): H 7.840 7.840 8.666 -0.826 RESID 6 (T): N 116.040 116.040 115.446 0.594 RESID 6 (T): HA 4.000 4.000 4.079 -0.079 RESID 6 (T): CA 66.620 66.620 65.766 0.854 RESID 6 (T): CB 68.650 68.650 68.154 0.496 RESID 6 (T): H 8.430 8.430 7.830 0.600 RESID 7 (A): N 125.730 125.730 124.938 0.792 RESID 7 (A): HA 4.270 4.270 4.087 0.183 RESID 7 (A): CA 55.590 55.590 54.925 0.665 RESID 7 (A): CB 18.150 18.150 18.412 -0.262 RESID 7 (A): H 8.290 8.290 7.165 1.125 RESID 8 (M): N 115.120 115.120 116.368 -1.248 RESID 8 (M): HA 4.870 4.870 4.156 0.714 RESID 8 (M): CA 56.540 56.540 58.977 -2.438 RESID 8 (M): CB 28.950 28.950 31.870 -2.920 RESID 8 (M): H 8.100 8.100 7.589 0.511 RESID 9 (E): N 120.560 120.560 118.828 1.732 RESID 9 (E): HA 4.110 4.110 3.991 0.119 RESID 9 (E): CA 60.480 60.480 59.421 1.059 RESID 9 (E): CB 28.840 28.840 28.908 -0.068 RESID 9 (E): H 8.710 8.710 8.065 0.645 RESID 10 (T): N 118.800 118.800 112.594 6.206 RESID 10 (T): HA 4.120 4.120 4.153 -0.033 RESID 10 (T): CA 67.230 67.230 65.318 1.912 RESID 10 (T): CB 67.570 67.570 68.806 -1.236 RESID 10 (T): H 8.470 8.470 7.833 0.637 RESID 11 (L): N 121.860 121.860 120.195 1.665 RESID 11 (L): HA 4.110 4.110 4.332 -0.222 RESID 11 (L): CA 60.480 60.480 57.701 2.779 RESID 11 (L): CB 41.940 41.940 41.033 0.907 RESID 11 (L): H 8.340 8.340 7.647 0.693 RESID 12 (I): N 121.270 121.270 117.823 3.447 RESID 12 (I): HA 3.550 3.550 4.125 -0.575 RESID 12 (I): CA 66.160 66.160 64.394 1.766 RESID 12 (I): CB 38.400 38.400 37.812 0.588 RESID 12 (I): H 8.480 8.480 7.726 0.754 RESID 13 (N): N 120.510 120.510 120.339 0.171 RESID 13 (N): HA 4.350 4.350 4.491 -0.141 RESID 13 (N): CA 56.490 56.490 56.373 0.117 RESID 13 (N): CB 37.940 37.940 37.847 0.092 RESID 13 (N): H 8.690 8.690 8.418 0.272 RESID 14 (V): N 121.990 121.990 118.790 3.200 RESID 14 (V): HA 3.870 3.870 3.982 -0.112 RESID 14 (V): CA 66.550 66.550 64.767 1.783 RESID 14 (V): CB 31.710 31.710 31.885 -0.175 RESID 14 (V): H 8.880 8.880 7.483 1.397 RESID 15 (F): N 120.470 120.470 120.059 0.411 RESID 15 (F): HA 3.570 3.570 3.680 -0.110 RESID 15 (F): CA 62.480 62.480 60.636 1.844 RESID 15 (F): CB 39.500 39.500 38.933 0.567 RESID 15 (F): H 7.480 7.480 7.625 -0.145 RESID 16 (H): N 118.280 118.280 116.311 1.969 RESID 16 (H): HA 5.250 5.250 4.342 0.908 RESID 16 (H): CA 54.970 54.970 57.947 -2.978 RESID 16 (H): CB 30.130 30.130 30.795 -0.665 RESID 16 (H): H 9.270 9.270 8.236 1.034 RESID 17 (A): N 121.080 121.080 124.001 -2.921 RESID 17 (A): HA 3.840 3.840 3.900 -0.060 RESID 17 (A): CA 54.440 54.440 54.171 0.269 RESID 17 (A): CB 17.600 17.600 18.585 -0.985 RESID 17 (A): H 8.160 8.160 7.287 0.873 RESID 18 (H): N 112.570 112.570 115.941 -3.371 RESID 18 (H): HA 4.350 4.350 4.588 -0.238 RESID 18 (H): CA 56.490 56.490 54.917 1.573 RESID 18 (H): CB 30.990 30.990 29.135 1.855 RESID 18 (H): H 7.410 7.410 7.744 -0.334 RESID 19 (S): HA 4.110 4.110 4.151 -0.041 RESID 19 (S): CA 60.480 60.480 57.963 2.517 RESID 19 (S): CB 61.800 61.800 63.116 -1.316 RESID 20 (G): N 106.720 106.720 113.353 -6.633 RESID 20 (G): CA 45.240 45.240 45.166 0.074 RESID 20 (G): H 8.260 8.260 8.326 -0.066 RESID 21 (K): N 120.240 120.240 119.438 0.802 RESID 21 (K): HA 3.990 3.990 4.408 -0.418 RESID 21 (K): CA 58.460 58.460 56.892 1.568 RESID 21 (K): CB 32.500 32.500 32.793 -0.293 RESID 21 (K): H 7.640 7.640 8.365 -0.725 RESID 22 (E): N 117.060 117.060 119.429 -2.369 RESID 22 (E): HA 4.430 4.430 4.161 0.269 RESID 22 (E): CA 55.380 55.380 57.644 -2.264 RESID 22 (E): CB 31.040 31.040 29.836 1.204 RESID 22 (E): H 7.840 7.840 8.364 -0.524 RESID 23 (G): N 107.770 107.770 104.810 2.960 RESID 23 (G): CA 45.830 45.830 44.669 1.161 RESID 23 (G): H 8.100 8.100 8.473 -0.373 RESID 24 (D): N 122.990 122.990 120.117 2.873 RESID 24 (D): HA 4.580 4.580 4.903 -0.323 RESID 24 (D): CA 53.610 53.610 53.552 0.058 RESID 24 (D): CB 42.360 42.360 43.036 -0.676 RESID 24 (D): H 8.190 8.190 8.054 0.136 RESID 25 (K): N 124.920 124.920 122.912 2.008 RESID 25 (K): HA 4.090 4.090 3.932 0.158 RESID 25 (K): CA 57.370 57.370 59.039 -1.669 RESID 25 (K): CB 32.010 32.010 32.333 -0.323 RESID 25 (K): H 8.440 8.440 8.755 -0.315 RESID 26 (Y): N 117.220 117.220 115.282 1.938 RESID 26 (Y): HA 5.120 5.120 4.575 0.545 RESID 26 (Y): CA 57.380 57.380 59.081 -1.701 RESID 26 (Y): CB 37.700 37.700 37.890 -0.190 RESID 26 (Y): H 8.490 8.490 8.005 0.485 RESID 27 (K): N 118.300 118.300 117.054 1.246 RESID 27 (K): HA 5.490 5.490 5.561 -0.071 RESID 27 (K): CA 53.820 53.820 54.210 -0.390 RESID 27 (K): CB 37.460 37.460 37.127 0.333 RESID 27 (K): H 7.870 7.870 7.843 0.027 RESID 28 (L): N 121.380 121.380 118.148 3.232 RESID 28 (L): HA 4.730 4.730 4.636 0.094 RESID 28 (L): CA 52.820 52.820 54.062 -1.242 RESID 28 (L): CB 46.370 46.370 45.998 0.372 RESID 28 (L): H 8.830 8.830 8.972 -0.142 RESID 29 (S): N 120.620 120.620 114.452 6.168 RESID 29 (S): HA 5.030 5.030 5.012 0.018 RESID 29 (S): CA 57.890 57.890 56.976 0.914 RESID 29 (S): CB 64.270 64.270 64.918 -0.649 RESID 29 (S): H 8.940 8.940 8.578 0.362 RESID 30 (K): N 124.430 124.430 126.786 -2.356 RESID 30 (K): HA 3.870 3.870 3.923 -0.053 RESID 30 (K): CA 61.630 61.630 60.617 1.014 RESID 30 (K): CB 31.710 31.710 32.588 -0.878 RESID 30 (K): H 8.820 8.820 8.143 0.677 RESID 31 (K): N 120.230 120.230 117.046 3.184 RESID 31 (K): HA 4.170 4.170 3.947 0.223 RESID 31 (K): CA 59.340 59.340 59.180 0.160 RESID 31 (K): CB 32.500 32.500 31.710 0.789 RESID 31 (K): H 8.730 8.730 7.792 0.938 RESID 32 (E): N 121.570 121.570 119.661 1.909 RESID 32 (E): HA 4.100 4.100 4.169 -0.069 RESID 32 (E): CA 58.040 58.040 58.466 -0.426 RESID 32 (E): CB 28.670 28.670 29.381 -0.711 RESID 32 (E): H 7.780 7.780 7.833 -0.053 RESID 33 (L): N 121.620 121.620 120.624 0.996 RESID 33 (L): HA 4.000 4.000 4.081 -0.081 RESID 33 (L): CA 57.290 57.290 57.839 -0.549 RESID 33 (L): CB 40.500 40.500 41.906 -1.406 RESID 33 (L): H 8.910 8.910 7.942 0.968 RESID 34 (K): N 120.460 120.460 118.932 1.528 RESID 34 (K): HA 3.620 3.620 3.942 -0.322 RESID 34 (K): CA 60.940 60.940 59.665 1.275 RESID 34 (K): CB 31.410 31.410 32.120 -0.710 RESID 34 (K): H 8.440 8.440 8.129 0.311 RESID 35 (E): N 117.190 117.190 119.132 -1.942 RESID 35 (E): HA 4.070 4.070 4.431 -0.361 RESID 35 (E): CA 59.270 59.270 58.802 0.468 RESID 35 (E): CB 29.030 29.030 29.830 -0.800 RESID 35 (E): H 7.200 7.200 7.658 -0.458 RESID 36 (L): N 122.760 122.760 118.334 4.426 RESID 36 (L): HA 3.760 3.760 4.277 -0.517 RESID 36 (L): CA 59.000 59.000 57.749 1.251 RESID 36 (L): CB 42.280 42.280 41.932 0.348 RESID 36 (L): H 8.310 8.310 7.914 0.396 RESID 37 (L): N 120.220 120.220 118.653 1.567 RESID 37 (L): HA 3.680 3.680 4.350 -0.670 RESID 37 (L): CA 58.320 58.320 57.451 0.869 RESID 37 (L): CB 41.520 41.520 42.733 -1.213 RESID 37 (L): H 8.820 8.820 8.767 0.053 RESID 38 (Q): N 113.470 113.470 117.315 -3.845 RESID 38 (Q): HA 3.760 3.760 4.207 -0.447 RESID 38 (Q): CA 59.000 59.000 58.086 0.914 RESID 38 (Q): CB 28.860 28.860 28.570 0.290 RESID 38 (Q): H 8.110 8.110 7.971 0.139 RESID 39 (T): N 109.960 109.960 111.898 -1.938 RESID 39 (T): HA 4.290 4.290 4.395 -0.105 RESID 39 (T): CA 64.560 64.560 62.767 1.793 RESID 39 (T): CB 69.750 69.750 69.247 0.503 RESID 39 (T): H 7.720 7.720 7.697 0.023 RESID 40 (E): N 118.420 118.420 119.929 -1.509 RESID 40 (E): HA 4.720 4.720 4.397 0.323 RESID 40 (E): CA 56.790 56.790 57.256 -0.466 RESID 40 (E): CB 30.200 30.200 31.774 -1.574 RESID 40 (E): H 9.020 9.020 8.182 0.838 RESID 41 (L): N 119.120 119.120 119.042 0.078 RESID 41 (L): HA 5.130 5.130 4.645 0.485 RESID 41 (L): CA 53.160 53.160 55.154 -1.994 RESID 41 (L): CB 42.040 42.040 44.221 -2.181 RESID 41 (L): H 7.760 7.760 7.614 0.146 RESID 42 (S): N 112.960 112.960 117.434 -4.474 RESID 42 (S): HA 3.870 3.870 4.122 -0.252 RESID 42 (S): CA 61.630 61.630 59.507 2.123 RESID 42 (S): CB 62.790 62.790 62.925 -0.135 RESID 42 (S): H 6.940 6.940 8.119 -1.179 RESID 43 (G): N 114.580 114.580 111.817 2.763 RESID 43 (G): CA 46.780 46.780 46.182 0.598 RESID 43 (G): H 9.250 9.250 8.678 0.572 RESID 44 (F): N 124.560 124.560 119.060 5.500 RESID 44 (F): HA 4.590 4.590 4.257 0.333 RESID 44 (F): CA 57.480 57.480 60.012 -2.532 RESID 44 (F): CB 35.950 35.950 38.142 -2.192 RESID 44 (F): H 8.320 8.320 7.214 1.106 RESID 45 (L): N 116.140 116.140 119.830 -3.690 RESID 45 (L): HA 4.170 4.170 4.021 0.149 RESID 45 (L): CA 57.370 57.370 57.794 -0.424 RESID 45 (L): CB 41.250 41.250 40.940 0.310 RESID 45 (L): H 8.650 8.650 7.807 0.843 RESID 46 (D): N 119.960 119.960 116.616 3.344 RESID 46 (D): HA 4.710 4.710 4.581 0.129 RESID 46 (D): CA 55.640 55.640 55.685 -0.045 RESID 46 (D): CB 41.520 41.520 40.775 0.745 RESID 46 (D): H 7.730 7.730 8.069 -0.339 RESID 47 (A): N 124.260 124.260 119.746 4.514 RESID 47 (A): HA 4.620 4.620 4.568 0.052 RESID 47 (A): CA 50.510 50.510 52.134 -1.624 RESID 47 (A): CB 18.850 18.850 20.904 -2.054 RESID 47 (A): H 7.740 7.740 7.734 0.006 RESID 48 (Q): N 117.380 117.380 117.995 -0.615 RESID 48 (Q): HA 4.090 4.090 4.010 0.080 RESID 48 (Q): CA 57.370 57.370 56.485 0.885 RESID 48 (Q): CB 30.470 30.470 27.920 2.550 RESID 48 (Q): H 7.650 7.650 8.586 -0.936 RESID 49 (K): N 121.400 121.400 120.868 0.532 RESID 49 (K): HA 4.130 4.130 4.332 -0.202 RESID 49 (K): CA 56.240 56.240 56.427 -0.187 RESID 49 (K): CB 30.920 30.920 33.009 -2.089 RESID 49 (K): H 8.000 8.000 8.259 -0.259 RESID 50 (D): N 119.180 119.180 122.468 -3.288 RESID 50 (D): HA 4.660 4.660 4.833 -0.173 RESID 50 (D): CA 51.600 51.600 53.485 -1.885 RESID 50 (D): CB 39.860 39.860 39.770 0.090 RESID 50 (D): H 7.500 7.500 7.797 -0.297 RESID 51 (V): N 122.100 122.100 125.349 -3.249 RESID 51 (V): HA 3.860 3.860 3.609 0.251 RESID 51 (V): CA 64.750 64.750 66.338 -1.588 RESID 51 (V): CB 31.970 31.970 31.906 0.064 RESID 51 (V): H 7.670 7.670 7.970 -0.300 RESID 52 (D): N 119.490 119.490 119.807 -0.317 RESID 52 (D): HA 4.350 4.350 4.364 -0.014 RESID 52 (D): CA 57.160 57.160 57.396 -0.236 RESID 52 (D): CB 40.600 40.600 40.485 0.115 RESID 52 (D): H 8.130 8.130 8.350 -0.220 RESID 53 (A): N 122.220 122.220 121.932 0.288 RESID 53 (A): HA 4.020 4.020 4.224 -0.204 RESID 53 (A): CA 54.560 54.560 54.926 -0.366 RESID 53 (A): CB 18.740 18.740 18.717 0.023 RESID 53 (A): H 7.540 7.540 7.507 0.033 RESID 54 (V): N 118.080 118.080 118.785 -0.705 RESID 54 (V): HA 3.350 3.350 3.550 -0.200 RESID 54 (V): CA 66.580 66.580 66.907 -0.327 RESID 54 (V): CB 31.720 31.720 31.481 0.239 RESID 54 (V): H 7.310 7.310 8.105 -0.795 RESID 55 (D): N 119.630 119.630 119.364 0.266 RESID 55 (D): HA 4.280 4.280 4.444 -0.165 RESID 55 (D): CA 57.380 57.380 57.609 -0.229 RESID 55 (D): CB 40.910 40.910 40.974 -0.064 RESID 55 (D): H 8.530 8.530 8.614 -0.084 RESID 56 (K): N 118.060 118.060 119.228 -1.168 RESID 56 (K): HA 3.930 3.930 4.057 -0.127 RESID 56 (K): CA 59.820 59.820 59.278 0.542 RESID 56 (K): CB 32.500 32.500 32.401 0.099 RESID 56 (K): H 7.950 7.950 7.271 0.679 RESID 57 (V): N 119.310 119.310 120.034 -0.724 RESID 57 (V): HA 3.720 3.720 3.817 -0.097 RESID 57 (V): CA 66.060 66.060 64.898 1.162 RESID 57 (V): CB 32.090 32.090 31.999 0.091 RESID 57 (V): H 7.280 7.280 7.846 -0.566 RESID 58 (M): N 115.980 115.980 118.427 -2.447 RESID 58 (M): HA 4.090 4.090 4.126 -0.036 RESID 58 (M): CA 57.370 57.370 58.635 -1.265 RESID 58 (M): CB 31.310 31.310 31.798 -0.488 RESID 58 (M): H 8.360 8.360 7.719 0.641 RESID 59 (K): N 118.900 118.900 115.813 3.087 RESID 59 (K): HA 4.070 4.070 4.251 -0.181 RESID 59 (K): CA 59.270 59.270 58.587 0.683 RESID 59 (K): CB 32.510 32.510 31.816 0.694 RESID 59 (K): H 8.620 8.620 7.556 1.064 RESID 60 (E): N 119.830 119.830 120.427 -0.597 RESID 60 (E): HA 4.070 4.070 4.199 -0.129 RESID 60 (E): CA 59.270 59.270 58.519 0.751 RESID 60 (E): CB 28.660 28.660 30.511 -1.851 RESID 60 (E): H 7.430 7.430 7.484 -0.054 RESID 61 (L): N 116.920 116.920 121.344 -4.424 RESID 61 (L): HA 3.950 3.950 4.202 -0.252 RESID 61 (L): CA 57.270 57.270 57.840 -0.570 RESID 61 (L): CB 40.550 40.550 41.644 -1.094 RESID 61 (L): H 7.580 7.580 8.552 -0.972 RESID 62 (D): N 116.060 116.060 117.770 -1.710 RESID 62 (D): HA 4.460 4.460 4.342 0.118 RESID 62 (D): CA 56.160 56.160 56.964 -0.804 RESID 62 (D): CB 41.640 41.640 40.430 1.210 RESID 62 (D): H 7.610 7.610 7.870 -0.260 RESID 63 (E): N 118.870 118.870 115.827 3.043 RESID 63 (E): HA 4.100 4.100 4.391 -0.291 RESID 63 (E): CA 58.040 58.040 57.533 0.507 RESID 63 (E): CB 30.050 30.050 30.174 -0.124 RESID 63 (E): H 8.120 8.120 8.069 0.051 RESID 64 (N): N 117.720 117.720 118.960 -1.240 RESID 64 (N): HA 5.160 5.160 4.815 0.345 RESID 64 (N): CA 51.930 51.930 53.810 -1.880 RESID 64 (N): CB 38.650 38.650 38.663 -0.014 RESID 64 (N): H 7.720 7.720 8.073 -0.353 RESID 65 (G): N 107.110 107.110 109.970 -2.860 RESID 65 (G): CA 47.910 47.910 46.800 1.110 RESID 65 (G): H 7.750 7.750 8.576 -0.826 RESID 66 (D): N 115.600 115.600 121.839 -6.239 RESID 66 (D): HA 4.840 4.840 4.643 0.197 RESID 66 (D): CA 54.050 54.050 54.906 -0.856 RESID 66 (D): CB 40.600 40.600 40.922 -0.322 RESID 66 (D): H 8.320 8.320 7.738 0.582 RESID 67 (G): N 109.220 109.220 108.554 0.666 RESID 67 (G): CA 44.810 44.810 44.626 0.185 RESID 67 (G): H 8.260 8.260 7.581 0.679 RESID 68 (E): N 117.450 117.450 120.811 -3.361 RESID 68 (E): HA 5.250 5.250 5.276 -0.026 RESID 68 (E): CA 54.970 54.970 54.887 0.083 RESID 68 (E): CB 33.920 33.920 32.367 1.553 RESID 68 (E): H 8.500 8.500 8.423 0.077 RESID 69 (V): N 115.390 115.390 113.662 1.728 RESID 69 (V): HA 4.970 4.970 4.770 0.200 RESID 69 (V): CA 59.130 59.130 59.820 -0.690 RESID 69 (V): CB 35.090 35.090 35.521 -0.431 RESID 69 (V): H 9.190 9.190 9.111 0.079 RESID 70 (D): N 120.970 120.970 117.329 3.641 RESID 70 (D): HA 5.570 5.570 5.440 0.130 RESID 70 (D): CA 51.040 51.040 52.540 -1.500 RESID 70 (D): CB 42.740 42.740 44.087 -1.347 RESID 70 (D): H 8.300 8.300 9.614 -1.314 RESID 71 (F): N 119.360 119.360 119.133 0.227 RESID 71 (F): HA 3.480 3.480 3.181 0.299 RESID 71 (F): CA 61.500 61.500 60.946 0.554 RESID 71 (F): CB 40.600 40.600 39.453 1.147 RESID 71 (F): H 9.520 9.520 8.971 0.549 RESID 72 (Q): N 116.880 116.880 118.418 -1.538 RESID 72 (Q): HA 3.420 3.420 3.854 -0.434 RESID 72 (Q): CA 60.780 60.780 59.254 1.526 RESID 72 (Q): CB 28.980 28.980 28.587 0.393 RESID 72 (Q): H 8.180 8.180 9.366 -1.186 RESID 73 (E): N 119.720 119.720 119.574 0.146 RESID 73 (E): HA 3.990 3.990 4.034 -0.044 RESID 73 (E): CA 59.190 59.190 59.100 0.090 RESID 73 (E): CB 30.470 30.470 29.291 1.179 RESID 73 (E): H 8.250 8.250 7.662 0.588 RESID 74 (Y): N 122.440 122.440 121.242 1.198 RESID 74 (Y): HA 4.340 4.340 4.122 0.218 RESID 74 (Y): CA 60.270 60.270 61.182 -0.912 RESID 74 (Y): CB 36.820 36.820 38.197 -1.377 RESID 74 (Y): H 8.250 8.250 7.757 0.493 RESID 75 (V): N 120.220 120.220 117.981 2.239 RESID 75 (V): HA 2.660 2.660 3.349 -0.689 RESID 75 (V): CA 66.980 66.980 65.932 1.048 RESID 75 (V): CB 30.480 30.480 31.586 -1.106 RESID 75 (V): H 8.010 8.010 7.269 0.741 RESID 76 (V): N 119.350 119.350 120.389 -1.039 RESID 76 (V): HA 3.350 3.350 3.567 -0.217 RESID 76 (V): CA 66.610 66.610 66.164 0.446 RESID 76 (V): CB 31.710 31.710 31.896 -0.186 RESID 76 (V): H 7.540 7.540 8.003 -0.463 RESID 77 (L): N 121.420 121.420 120.236 1.184 RESID 77 (L): HA 4.180 4.180 3.849 0.331 RESID 77 (L): CA 58.260 58.260 58.315 -0.055 RESID 77 (L): CB 41.950 41.950 41.408 0.542 RESID 77 (L): H 7.760 7.760 8.372 -0.612 RESID 78 (V): N 119.530 119.530 113.731 5.799 RESID 78 (V): HA 3.440 3.440 3.791 -0.351 RESID 78 (V): CA 67.230 67.230 65.551 1.679 RESID 78 (V): CB 31.410 31.410 30.775 0.635 RESID 78 (V): H 8.370 8.370 7.251 1.119 RESID 79 (A): N 125.030 125.030 123.728 1.302 RESID 79 (A): HA 4.030 4.030 4.037 -0.007 RESID 79 (A): CA 56.070 56.070 54.270 1.800 RESID 79 (A): CB 18.020 18.020 18.355 -0.334 RESID 79 (A): H 9.070 9.070 7.584 1.486 RESID 80 (A): N 122.060 122.060 121.547 0.513 RESID 80 (A): HA 3.990 3.990 3.890 0.100 RESID 80 (A): CA 55.380 55.380 55.020 0.360 RESID 80 (A): CB 17.560 17.560 18.165 -0.605 RESID 80 (A): H 8.350 8.350 8.588 -0.238 RESID 81 (L): N 117.650 117.650 115.572 2.078 RESID 81 (L): HA 4.050 4.050 3.917 0.133 RESID 81 (L): CA 57.690 57.690 57.313 0.377 RESID 81 (L): CB 41.830 41.830 41.443 0.387 RESID 81 (L): H 8.060 8.060 7.395 0.665 RESID 82 (T): N 117.560 117.560 115.545 2.015 RESID 82 (T): HA 3.680 3.680 2.423 1.257 RESID 82 (T): CA 68.820 68.820 66.018 2.802 RESID 82 (T): CB 67.570 67.570 68.070 -0.500 RESID 82 (T): H 8.320 8.320 6.868 1.452 RESID 83 (V): N 121.390 121.390 118.043 3.347 RESID 83 (V): HA 3.090 3.090 3.557 -0.467 RESID 83 (V): CA 65.120 65.120 65.860 -0.740 RESID 83 (V): CB 30.880 30.880 30.620 0.260 RESID 83 (V): H 8.000 8.000 8.092 -0.092 RESID 84 (A): N 116.970 116.970 122.867 -5.897 RESID 84 (A): HA 4.580 4.580 3.989 0.591 RESID 84 (A): CA 53.640 53.640 55.159 -1.519 RESID 84 (A): CB 20.820 20.820 17.994 2.826 RESID 84 (A): H 7.100 7.100 7.726 -0.626 RESID 85 (C): N 112.170 112.170 115.748 -3.578 RESID 85 (C): HA 4.540 4.540 4.418 0.122 RESID 85 (C): CA 60.330 60.330 59.220 1.110 RESID 85 (C): CB 32.390 32.390 26.548 5.842 RESID 85 (C): H 7.360 7.360 7.523 -0.163 RESID 86 (N): N 118.980 118.980 119.766 -0.786 RESID 86 (N): HA 4.480 4.480 4.838 -0.358 RESID 86 (N): CA 54.750 54.750 55.567 -0.817 RESID 86 (N): CB 42.110 42.110 39.402 2.708 RESID 86 (N): H 8.440 8.440 8.379 0.061 RESID 87 (N): N 124.820 124.820 120.060 4.760 RESID 87 (N): HA 4.350 4.350 4.119 0.231 RESID 87 (N): CA 56.490 56.490 55.740 0.750 RESID 87 (N): CB 38.330 38.330 37.912 0.418 RESID 87 (N): H 9.210 9.210 8.480 0.730 RESID 88 (F): N 120.560 120.560 120.185 0.375 RESID 88 (F): HA 4.110 4.110 3.311 0.799 RESID 88 (F): CA 60.480 60.480 59.870 0.610 RESID 88 (F): CB 39.460 39.460 38.777 0.683 RESID 88 (F): H 8.690 8.690 7.519 1.171 RESID 89 (F): N 112.650 112.650 117.252 -4.602 RESID 89 (F): HA 3.760 3.760 4.241 -0.481 RESID 89 (F): CA 59.000 59.000 58.524 0.476 RESID 89 (F): CB 39.020 39.020 38.294 0.726 RESID 89 (F): H 7.440 7.440 8.207 -0.767 RESID 90 (W): N 118.650 118.650 117.851 0.799 RESID 90 (W): HA 4.590 4.590 4.540 0.050 RESID 90 (W): CA 56.300 56.300 54.741 1.559 RESID 90 (W): CB 31.450 31.450 27.687 3.763 RESID 90 (W): H 7.360 7.360 7.525 -0.165 RESID 91 (E): N 121.410 121.410 121.080 0.330 RESID 91 (E): HA 4.350 4.350 4.249 0.101 RESID 91 (E): CA 56.490 56.490 56.087 0.403 RESID 91 (E): CB 30.470 30.470 30.188 0.282 RESID 91 (E): H 7.820 7.820 7.885 -0.065 RESID 92 (N): N 120.680 120.680 121.174 -0.494 RESID 92 (N): HA 4.730 4.730 4.730 -0.000 RESID 92 (N): CA 52.820 52.820 53.377 -0.557 RESID 92 (N): CB 39.010 39.010 38.733 0.277 RESID 92 (N): H 8.590 8.590 8.533 0.057 N HA C CA CB H RESID 3 (E): 1.553 -0.068 ----- 1.656 -0.808 0.428 RESID 4 (L): 3.245 0.027 ----- 0.111 0.978 0.771 RESID 5 (E): -0.786 -0.819 ----- 0.291 -0.083 -0.826 RESID 6 (T): 0.594 -0.079 ----- 0.854 0.496 0.600 RESID 7 (A): 0.792 0.183 ----- 0.665 -0.262 1.125 RESID 8 (M): -1.248 0.714 ----- -2.438 -2.920 0.511 RESID 9 (E): 1.732 0.119 ----- 1.059 -0.068 0.645 RESID 10 (T): 6.206 -0.033 ----- 1.912 -1.236 0.637 RESID 11 (L): 1.665 -0.222 ----- 2.779 0.907 0.693 RESID 12 (I): 3.447 -0.575 ----- 1.766 0.588 0.754 RESID 13 (N): 0.171 -0.141 ----- 0.117 0.092 0.272 RESID 14 (V): 3.200 -0.112 ----- 1.783 -0.175 1.397 RESID 15 (F): 0.411 -0.110 ----- 1.844 0.567 -0.145 RESID 16 (H): 1.969 0.908 ----- -2.978 -0.665 1.034 RESID 17 (A): -2.921 -0.060 ----- 0.269 -0.985 0.873 RESID 18 (H): -3.371 -0.238 ----- 1.573 1.855 -0.334 RESID 19 (S): ----- -0.041 ----- 2.517 -1.316 ----- RESID 20 (G): -6.633 ----- ----- 0.074 ----- -0.066 RESID 21 (K): 0.802 -0.418 ----- 1.568 -0.293 -0.725 RESID 22 (E): -2.369 0.269 ----- -2.264 1.204 -0.524 RESID 23 (G): 2.960 ----- ----- 1.161 ----- -0.373 RESID 24 (D): 2.873 -0.323 ----- 0.058 -0.676 0.136 RESID 25 (K): 2.008 0.158 ----- -1.669 -0.323 -0.315 RESID 26 (Y): 1.938 0.545 ----- -1.701 -0.190 0.485 RESID 27 (K): 1.246 -0.071 ----- -0.390 0.333 0.027 RESID 28 (L): 3.232 0.094 ----- -1.242 0.372 -0.142 RESID 29 (S): 6.168 0.018 ----- 0.914 -0.649 0.362 RESID 30 (K): -2.356 -0.053 ----- 1.014 -0.878 0.677 RESID 31 (K): 3.184 0.223 ----- 0.160 0.789 0.938 RESID 32 (E): 1.909 -0.069 ----- -0.426 -0.711 -0.053 RESID 33 (L): 0.996 -0.081 ----- -0.549 -1.406 0.968 RESID 34 (K): 1.528 -0.322 ----- 1.275 -0.710 0.311 RESID 35 (E): -1.942 -0.361 ----- 0.468 -0.800 -0.458 RESID 36 (L): 4.426 -0.517 ----- 1.251 0.348 0.396 RESID 37 (L): 1.567 -0.670 ----- 0.869 -1.213 0.053 RESID 38 (Q): -3.845 -0.447 ----- 0.914 0.290 0.139 RESID 39 (T): -1.938 -0.105 ----- 1.793 0.503 0.023 RESID 40 (E): -1.509 0.323 ----- -0.466 -1.574 0.838 RESID 41 (L): 0.078 0.485 ----- -1.994 -2.181 0.146 RESID 42 (S): -4.474 -0.252 ----- 2.123 -0.135 -1.179 RESID 43 (G): 2.763 ----- ----- 0.598 ----- 0.572 RESID 44 (F): 5.500 0.333 ----- -2.532 -2.192 1.106 RESID 45 (L): -3.690 0.149 ----- -0.424 0.310 0.843 RESID 46 (D): 3.344 0.129 ----- -0.045 0.745 -0.339 RESID 47 (A): 4.514 0.052 ----- -1.624 -2.054 0.006 RESID 48 (Q): -0.615 0.080 ----- 0.885 2.550 -0.936 RESID 49 (K): 0.532 -0.202 ----- -0.187 -2.089 -0.259 RESID 50 (D): -3.288 -0.173 ----- -1.885 0.090 -0.297 RESID 51 (V): -3.249 0.251 ----- -1.588 0.064 -0.300 RESID 52 (D): -0.317 -0.014 ----- -0.236 0.115 -0.220 RESID 53 (A): 0.288 -0.204 ----- -0.366 0.023 0.033 RESID 54 (V): -0.705 -0.200 ----- -0.327 0.239 -0.795 RESID 55 (D): 0.266 -0.165 ----- -0.229 -0.064 -0.084 RESID 56 (K): -1.168 -0.127 ----- 0.542 0.099 0.679 RESID 57 (V): -0.724 -0.097 ----- 1.162 0.091 -0.566 RESID 58 (M): -2.447 -0.036 ----- -1.265 -0.488 0.641 RESID 59 (K): 3.087 -0.181 ----- 0.683 0.694 1.064 RESID 60 (E): -0.597 -0.129 ----- 0.751 -1.851 -0.054 RESID 61 (L): -4.424 -0.252 ----- -0.570 -1.094 -0.972 RESID 62 (D): -1.710 0.118 ----- -0.804 1.210 -0.260 RESID 63 (E): 3.043 -0.291 ----- 0.507 -0.124 0.051 RESID 64 (N): -1.240 0.345 ----- -1.880 -0.014 -0.353 RESID 65 (G): -2.860 ----- ----- 1.110 ----- -0.826 RESID 66 (D): -6.239 0.197 ----- -0.856 -0.322 0.582 RESID 67 (G): 0.666 ----- ----- 0.185 ----- 0.679 RESID 68 (E): -3.361 -0.026 ----- 0.083 1.553 0.077 RESID 69 (V): 1.728 0.200 ----- -0.690 -0.431 0.079 RESID 70 (D): 3.641 0.130 ----- -1.500 -1.347 -1.314 RESID 71 (F): 0.227 0.299 ----- 0.554 1.147 0.549 RESID 72 (Q): -1.538 -0.434 ----- 1.526 0.393 -1.186 RESID 73 (E): 0.146 -0.044 ----- 0.090 1.179 0.588 RESID 74 (Y): 1.198 0.218 ----- -0.912 -1.377 0.493 RESID 75 (V): 2.239 -0.689 ----- 1.048 -1.106 0.741 RESID 76 (V): -1.039 -0.217 ----- 0.446 -0.186 -0.463 RESID 77 (L): 1.184 0.331 ----- -0.055 0.542 -0.612 RESID 78 (V): 5.799 -0.351 ----- 1.679 0.635 1.119 RESID 79 (A): 1.302 -0.007 ----- 1.800 -0.334 1.486 RESID 80 (A): 0.513 0.100 ----- 0.360 -0.605 -0.238 RESID 81 (L): 2.078 0.133 ----- 0.377 0.387 0.665 RESID 82 (T): 2.015 1.257 ----- 2.802 -0.500 1.452 RESID 83 (V): 3.347 -0.467 ----- -0.740 0.260 -0.092 RESID 84 (A): -5.897 0.591 ----- -1.519 2.826 -0.626 RESID 85 (C): -3.578 0.122 ----- 1.110 5.842 -0.163 RESID 86 (N): -0.786 -0.358 ----- -0.817 2.708 0.061 RESID 87 (N): 4.760 0.231 ----- 0.750 0.418 0.730 RESID 88 (F): 0.375 0.799 ----- 0.610 0.683 1.171 RESID 89 (F): -4.602 -0.481 ----- 0.476 0.726 -0.767 RESID 90 (W): 0.799 0.050 ----- 1.559 3.763 -0.165 RESID 91 (E): 0.330 0.101 ----- 0.403 0.282 -0.065 RESID 92 (N): -0.494 -0.000 ----- -0.557 0.277 0.057 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 90 Average Difference: -0.340 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 96 Average Difference: -0.007 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 91 Average Difference: -0.191 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 86 Average Difference: -0.039 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 90 Average Difference: -0.162 +/- 0.647 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 114.818 3.882 RESID 2 (S): HA 4.680 4.680 4.602 0.078 RESID 2 (S): CA 57.280 57.280 56.906 0.374 RESID 2 (S): CB 65.190 65.190 64.891 0.299 RESID 2 (S): H 9.250 9.250 8.357 0.893 RESID 3 (E): N 122.910 122.910 122.807 0.103 RESID 3 (E): HA 4.110 4.110 4.113 -0.003 RESID 3 (E): CA 60.480 60.480 59.320 1.160 RESID 3 (E): CB 29.010 29.010 29.698 -0.688 RESID 3 (E): H 9.250 9.250 8.940 0.310 RESID 4 (L): N 121.150 121.150 116.818 4.332 RESID 4 (L): HA 4.050 4.050 4.125 -0.075 RESID 4 (L): CA 57.690 57.690 57.608 0.082 RESID 4 (L): CB 42.150 42.150 41.413 0.737 RESID 4 (L): H 8.940 8.940 8.134 0.806 RESID 5 (E): N 118.630 118.630 119.985 -1.355 RESID 5 (E): HA 3.240 3.240 4.030 -0.790 RESID 5 (E): CA 59.710 59.710 59.504 0.206 RESID 5 (E): CB 28.970 28.970 29.524 -0.554 RESID 5 (E): H 7.840 7.840 8.352 -0.512 RESID 6 (T): N 116.040 116.040 115.246 0.794 RESID 6 (T): HA 4.000 4.000 4.064 -0.064 RESID 6 (T): CA 66.620 66.620 65.779 0.841 RESID 6 (T): CB 68.650 68.650 68.399 0.251 RESID 6 (T): H 8.430 8.430 7.933 0.497 RESID 7 (A): N 125.730 125.730 124.691 1.039 RESID 7 (A): HA 4.270 4.270 4.116 0.154 RESID 7 (A): CA 55.590 55.590 55.035 0.555 RESID 7 (A): CB 18.150 18.150 18.608 -0.458 RESID 7 (A): H 8.290 8.290 7.127 1.163 RESID 8 (M): N 115.120 115.120 116.178 -1.058 RESID 8 (M): HA 4.870 4.870 4.161 0.709 RESID 8 (M): CA 56.540 56.540 58.916 -2.376 RESID 8 (M): CB 28.950 28.950 31.902 -2.952 RESID 8 (M): H 8.100 8.100 7.557 0.543 RESID 9 (E): N 120.560 120.560 118.519 2.041 RESID 9 (E): HA 4.110 4.110 4.031 0.079 RESID 9 (E): CA 60.480 60.480 59.491 0.989 RESID 9 (E): CB 28.840 28.840 28.887 -0.048 RESID 9 (E): H 8.710 8.710 7.995 0.715 RESID 10 (T): N 118.800 118.800 113.551 5.249 RESID 10 (T): HA 4.120 4.120 4.147 -0.027 RESID 10 (T): CA 67.230 67.230 65.324 1.906 RESID 10 (T): CB 67.570 67.570 68.571 -1.001 RESID 10 (T): H 8.470 8.470 7.819 0.651 RESID 11 (L): N 121.860 121.860 121.530 0.330 RESID 11 (L): HA 4.110 4.110 4.275 -0.165 RESID 11 (L): CA 60.480 60.480 57.937 2.543 RESID 11 (L): CB 41.940 41.940 40.539 1.401 RESID 11 (L): H 8.340 8.340 7.783 0.557 RESID 12 (I): N 121.270 121.270 118.214 3.056 RESID 12 (I): HA 3.550 3.550 4.085 -0.535 RESID 12 (I): CA 66.160 66.160 64.797 1.363 RESID 12 (I): CB 38.400 38.400 37.720 0.680 RESID 12 (I): H 8.480 8.480 7.844 0.636 RESID 13 (N): N 120.510 120.510 119.978 0.532 RESID 13 (N): HA 4.350 4.350 4.527 -0.177 RESID 13 (N): CA 56.490 56.490 56.435 0.055 RESID 13 (N): CB 37.940 37.940 37.890 0.050 RESID 13 (N): H 8.690 8.690 8.556 0.134 RESID 14 (V): N 121.990 121.990 118.164 3.826 RESID 14 (V): HA 3.870 3.870 3.939 -0.069 RESID 14 (V): CA 66.550 66.550 64.281 2.268 RESID 14 (V): CB 31.710 31.710 32.510 -0.799 RESID 14 (V): H 8.880 8.880 7.384 1.496 RESID 15 (F): N 120.470 120.470 120.644 -0.174 RESID 15 (F): HA 3.570 3.570 3.671 -0.101 RESID 15 (F): CA 62.480 62.480 60.799 1.681 RESID 15 (F): CB 39.500 39.500 39.188 0.312 RESID 15 (F): H 7.480 7.480 8.025 -0.545 RESID 16 (H): N 118.280 118.280 116.914 1.366 RESID 16 (H): HA 5.250 5.250 4.352 0.898 RESID 16 (H): CA 54.970 54.970 56.097 -1.127 RESID 16 (H): CB 30.130 30.130 29.881 0.249 RESID 16 (H): H 9.270 9.270 8.188 1.082 RESID 17 (A): N 121.080 121.080 120.847 0.233 RESID 17 (A): HA 3.840 3.840 3.891 -0.051 RESID 17 (A): CA 54.440 54.440 54.066 0.374 RESID 17 (A): CB 17.600 17.600 19.341 -1.741 RESID 17 (A): H 8.160 8.160 7.318 0.842 RESID 18 (H): N 112.570 112.570 114.151 -1.581 RESID 18 (H): HA 4.350 4.350 4.593 -0.243 RESID 18 (H): CA 56.490 56.490 55.476 1.014 RESID 18 (H): CB 30.990 30.990 30.529 0.461 RESID 18 (H): H 7.410 7.410 7.511 -0.101 RESID 19 (S): HA 4.110 4.110 4.103 0.007 RESID 19 (S): CA 60.480 60.480 58.944 1.536 RESID 19 (S): CB 61.800 61.800 62.503 -0.703 RESID 20 (G): N 106.720 106.720 113.961 -7.241 RESID 20 (G): CA 45.240 45.240 45.559 -0.319 RESID 20 (G): H 8.260 8.260 8.278 -0.018 RESID 21 (K): N 120.240 120.240 120.979 -0.739 RESID 21 (K): HA 3.990 3.990 4.114 -0.124 RESID 21 (K): CA 58.460 58.460 58.143 0.317 RESID 21 (K): CB 32.500 32.500 32.231 0.269 RESID 21 (K): H 7.640 7.640 7.622 0.018 RESID 22 (E): N 117.060 117.060 118.482 -1.422 RESID 22 (E): HA 4.430 4.430 4.183 0.247 RESID 22 (E): CA 55.380 55.380 57.657 -2.276 RESID 22 (E): CB 31.040 31.040 29.892 1.148 RESID 22 (E): H 7.840 7.840 8.331 -0.491 RESID 23 (G): N 107.770 107.770 106.436 1.334 RESID 23 (G): CA 45.830 45.830 44.682 1.148 RESID 23 (G): H 8.100 8.100 8.080 0.020 RESID 24 (D): N 122.990 122.990 122.940 0.050 RESID 24 (D): HA 4.580 4.580 5.021 -0.441 RESID 24 (D): CA 53.610 53.610 52.955 0.655 RESID 24 (D): CB 42.360 42.360 40.743 1.617 RESID 24 (D): H 8.190 8.190 8.440 -0.250 RESID 25 (K): N 124.920 124.920 123.005 1.915 RESID 25 (K): HA 4.090 4.090 4.019 0.071 RESID 25 (K): CA 57.370 57.370 58.465 -1.095 RESID 25 (K): CB 32.010 32.010 32.206 -0.196 RESID 25 (K): H 8.440 8.440 8.810 -0.370 RESID 26 (Y): N 117.220 117.220 115.095 2.125 RESID 26 (Y): HA 5.120 5.120 4.566 0.554 RESID 26 (Y): CA 57.380 57.380 58.858 -1.478 RESID 26 (Y): CB 37.700 37.700 38.500 -0.800 RESID 26 (Y): H 8.490 8.490 7.865 0.625 RESID 27 (K): N 118.300 118.300 116.990 1.310 RESID 27 (K): HA 5.490 5.490 5.532 -0.042 RESID 27 (K): CA 53.820 53.820 54.108 -0.288 RESID 27 (K): CB 37.460 37.460 37.302 0.158 RESID 27 (K): H 7.870 7.870 7.992 -0.122 RESID 28 (L): N 121.380 121.380 117.618 3.762 RESID 28 (L): HA 4.730 4.730 4.605 0.125 RESID 28 (L): CA 52.820 52.820 54.297 -1.477 RESID 28 (L): CB 46.370 46.370 45.751 0.619 RESID 28 (L): H 8.830 8.830 8.978 -0.148 RESID 29 (S): N 120.620 120.620 114.590 6.030 RESID 29 (S): HA 5.030 5.030 4.998 0.032 RESID 29 (S): CA 57.890 57.890 56.892 0.998 RESID 29 (S): CB 64.270 64.270 65.183 -0.913 RESID 29 (S): H 8.940 8.940 8.554 0.386 RESID 30 (K): N 124.430 124.430 125.537 -1.107 RESID 30 (K): HA 3.870 3.870 3.973 -0.103 RESID 30 (K): CA 61.630 61.630 60.751 0.879 RESID 30 (K): CB 31.710 31.710 32.441 -0.731 RESID 30 (K): H 8.820 8.820 8.903 -0.083 RESID 31 (K): N 120.230 120.230 118.436 1.794 RESID 31 (K): HA 4.170 4.170 3.986 0.184 RESID 31 (K): CA 59.340 59.340 59.106 0.234 RESID 31 (K): CB 32.500 32.500 31.861 0.638 RESID 31 (K): H 8.730 8.730 7.931 0.799 RESID 32 (E): N 121.570 121.570 120.525 1.045 RESID 32 (E): HA 4.100 4.100 4.117 -0.017 RESID 32 (E): CA 58.040 58.040 58.731 -0.691 RESID 32 (E): CB 28.670 28.670 29.420 -0.750 RESID 32 (E): H 7.780 7.780 7.916 -0.136 RESID 33 (L): N 121.620 121.620 120.202 1.418 RESID 33 (L): HA 4.000 4.000 4.086 -0.086 RESID 33 (L): CA 57.290 57.290 57.661 -0.371 RESID 33 (L): CB 40.500 40.500 42.012 -1.512 RESID 33 (L): H 8.910 8.910 7.748 1.162 RESID 34 (K): N 120.460 120.460 119.445 1.015 RESID 34 (K): HA 3.620 3.620 4.020 -0.400 RESID 34 (K): CA 60.940 60.940 59.593 1.347 RESID 34 (K): CB 31.410 31.410 32.286 -0.876 RESID 34 (K): H 8.440 8.440 8.625 -0.185 RESID 35 (E): N 117.190 117.190 119.269 -2.079 RESID 35 (E): HA 4.070 4.070 4.425 -0.355 RESID 35 (E): CA 59.270 59.270 58.936 0.334 RESID 35 (E): CB 29.030 29.030 29.798 -0.768 RESID 35 (E): H 7.200 7.200 7.734 -0.534 RESID 36 (L): N 122.760 122.760 118.302 4.458 RESID 36 (L): HA 3.760 3.760 4.259 -0.499 RESID 36 (L): CA 59.000 59.000 57.795 1.204 RESID 36 (L): CB 42.280 42.280 41.611 0.669 RESID 36 (L): H 8.310 8.310 7.605 0.705 RESID 37 (L): N 120.220 120.220 118.886 1.334 RESID 37 (L): HA 3.680 3.680 4.347 -0.667 RESID 37 (L): CA 58.320 58.320 57.394 0.926 RESID 37 (L): CB 41.520 41.520 42.569 -1.049 RESID 37 (L): H 8.820 8.820 8.236 0.584 RESID 38 (Q): N 113.470 113.470 117.032 -3.562 RESID 38 (Q): HA 3.760 3.760 4.172 -0.412 RESID 38 (Q): CA 59.000 59.000 58.071 0.929 RESID 38 (Q): CB 28.860 28.860 28.373 0.487 RESID 38 (Q): H 8.110 8.110 7.983 0.127 RESID 39 (T): N 109.960 109.960 112.838 -2.878 RESID 39 (T): HA 4.290 4.290 4.320 -0.030 RESID 39 (T): CA 64.560 64.560 63.872 0.688 RESID 39 (T): CB 69.750 69.750 69.178 0.572 RESID 39 (T): H 7.720 7.720 7.630 0.090 RESID 40 (E): N 118.420 118.420 119.338 -0.918 RESID 40 (E): HA 4.720 4.720 4.400 0.320 RESID 40 (E): CA 56.790 56.790 56.803 -0.013 RESID 40 (E): CB 30.200 30.200 32.111 -1.911 RESID 40 (E): H 9.020 9.020 7.919 1.101 RESID 41 (L): N 119.120 119.120 120.623 -1.503 RESID 41 (L): HA 5.130 5.130 4.621 0.509 RESID 41 (L): CA 53.160 53.160 53.548 -0.388 RESID 41 (L): CB 42.040 42.040 42.716 -0.676 RESID 41 (L): H 7.760 7.760 7.736 0.024 RESID 42 (S): N 112.960 112.960 115.988 -3.028 RESID 42 (S): HA 3.870 3.870 4.404 -0.534 RESID 42 (S): CA 61.630 61.630 57.495 4.135 RESID 42 (S): CB 62.790 62.790 62.009 0.781 RESID 42 (S): H 6.940 6.940 8.182 -1.242 RESID 43 (G): N 114.580 114.580 113.292 1.288 RESID 43 (G): CA 46.780 46.780 45.650 1.130 RESID 43 (G): H 9.250 9.250 8.710 0.540 RESID 44 (F): N 124.560 124.560 118.509 6.051 RESID 44 (F): HA 4.590 4.590 4.257 0.333 RESID 44 (F): CA 57.480 57.480 59.639 -2.159 RESID 44 (F): CB 35.950 35.950 38.769 -2.819 RESID 44 (F): H 8.320 8.320 7.537 0.783 RESID 45 (L): N 116.140 116.140 119.022 -2.882 RESID 45 (L): HA 4.170 4.170 4.030 0.140 RESID 45 (L): CA 57.370 57.370 57.948 -0.578 RESID 45 (L): CB 41.250 41.250 40.696 0.555 RESID 45 (L): H 8.650 8.650 7.892 0.758 RESID 46 (D): N 119.960 119.960 117.593 2.367 RESID 46 (D): HA 4.710 4.710 4.572 0.138 RESID 46 (D): CA 55.640 55.640 55.315 0.325 RESID 46 (D): CB 41.520 41.520 41.022 0.498 RESID 46 (D): H 7.730 7.730 8.004 -0.274 RESID 47 (A): N 124.260 124.260 120.590 3.670 RESID 47 (A): HA 4.620 4.620 4.481 0.139 RESID 47 (A): CA 50.510 50.510 52.460 -1.950 RESID 47 (A): CB 18.850 18.850 20.597 -1.747 RESID 47 (A): H 7.740 7.740 7.534 0.206 RESID 48 (Q): N 117.380 117.380 118.100 -0.720 RESID 48 (Q): HA 4.090 4.090 3.992 0.098 RESID 48 (Q): CA 57.370 57.370 56.406 0.964 RESID 48 (Q): CB 30.470 30.470 27.584 2.885 RESID 48 (Q): H 7.650 7.650 8.495 -0.845 RESID 49 (K): N 121.400 121.400 120.289 1.111 RESID 49 (K): HA 4.130 4.130 4.297 -0.167 RESID 49 (K): CA 56.240 56.240 56.366 -0.126 RESID 49 (K): CB 30.920 30.920 32.849 -1.929 RESID 49 (K): H 8.000 8.000 8.225 -0.225 RESID 50 (D): N 119.180 119.180 122.756 -3.576 RESID 50 (D): HA 4.660 4.660 4.875 -0.215 RESID 50 (D): CA 51.600 51.600 53.378 -1.778 RESID 50 (D): CB 39.860 39.860 39.762 0.098 RESID 50 (D): H 7.500 7.500 7.768 -0.268 RESID 51 (V): N 122.100 122.100 124.248 -2.148 RESID 51 (V): HA 3.860 3.860 3.649 0.211 RESID 51 (V): CA 64.750 64.750 66.215 -1.465 RESID 51 (V): CB 31.970 31.970 31.531 0.439 RESID 51 (V): H 7.670 7.670 8.259 -0.589 RESID 52 (D): N 119.490 119.490 120.085 -0.595 RESID 52 (D): HA 4.350 4.350 4.387 -0.037 RESID 52 (D): CA 57.160 57.160 57.689 -0.529 RESID 52 (D): CB 40.600 40.600 40.732 -0.132 RESID 52 (D): H 8.130 8.130 8.269 -0.139 RESID 53 (A): N 122.220 122.220 122.385 -0.165 RESID 53 (A): HA 4.020 4.020 4.254 -0.234 RESID 53 (A): CA 54.560 54.560 54.818 -0.258 RESID 53 (A): CB 18.740 18.740 18.942 -0.202 RESID 53 (A): H 7.540 7.540 7.655 -0.115 RESID 54 (V): N 118.080 118.080 118.800 -0.720 RESID 54 (V): HA 3.350 3.350 3.581 -0.231 RESID 54 (V): CA 66.580 66.580 66.817 -0.237 RESID 54 (V): CB 31.720 31.720 31.008 0.712 RESID 54 (V): H 7.310 7.310 8.367 -1.057 RESID 55 (D): N 119.630 119.630 119.457 0.173 RESID 55 (D): HA 4.280 4.280 4.443 -0.163 RESID 55 (D): CA 57.380 57.380 57.542 -0.162 RESID 55 (D): CB 40.910 40.910 41.027 -0.117 RESID 55 (D): H 8.530 8.530 8.807 -0.277 RESID 56 (K): N 118.060 118.060 119.540 -1.480 RESID 56 (K): HA 3.930 3.930 4.119 -0.189 RESID 56 (K): CA 59.820 59.820 59.319 0.501 RESID 56 (K): CB 32.500 32.500 32.728 -0.228 RESID 56 (K): H 7.950 7.950 7.381 0.569 RESID 57 (V): N 119.310 119.310 120.379 -1.069 RESID 57 (V): HA 3.720 3.720 3.846 -0.126 RESID 57 (V): CA 66.060 66.060 64.909 1.151 RESID 57 (V): CB 32.090 32.090 32.159 -0.069 RESID 57 (V): H 7.280 7.280 8.047 -0.767 RESID 58 (M): N 115.980 115.980 119.269 -3.289 RESID 58 (M): HA 4.090 4.090 4.093 -0.003 RESID 58 (M): CA 57.370 57.370 58.821 -1.451 RESID 58 (M): CB 31.310 31.310 31.859 -0.549 RESID 58 (M): H 8.360 8.360 8.158 0.202 RESID 59 (K): N 118.900 118.900 117.493 1.407 RESID 59 (K): HA 4.070 4.070 4.047 0.023 RESID 59 (K): CA 59.270 59.270 59.233 0.037 RESID 59 (K): CB 32.510 32.510 31.813 0.697 RESID 59 (K): H 8.620 8.620 7.671 0.949 RESID 60 (E): N 119.830 119.830 121.313 -1.483 RESID 60 (E): HA 4.070 4.070 4.305 -0.235 RESID 60 (E): CA 59.270 59.270 58.722 0.548 RESID 60 (E): CB 28.660 28.660 30.091 -1.431 RESID 60 (E): H 7.430 7.430 7.490 -0.060 RESID 61 (L): N 116.920 116.920 120.301 -3.381 RESID 61 (L): HA 3.950 3.950 4.094 -0.144 RESID 61 (L): CA 57.270 57.270 57.539 -0.269 RESID 61 (L): CB 40.550 40.550 41.562 -1.012 RESID 61 (L): H 7.580 7.580 8.490 -0.910 RESID 62 (D): N 116.060 116.060 117.647 -1.587 RESID 62 (D): HA 4.460 4.460 4.398 0.062 RESID 62 (D): CA 56.160 56.160 56.864 -0.704 RESID 62 (D): CB 41.640 41.640 41.248 0.392 RESID 62 (D): H 7.610 7.610 8.013 -0.403 RESID 63 (E): N 118.870 118.870 115.273 3.597 RESID 63 (E): HA 4.100 4.100 4.362 -0.262 RESID 63 (E): CA 58.040 58.040 57.247 0.793 RESID 63 (E): CB 30.050 30.050 30.252 -0.202 RESID 63 (E): H 8.120 8.120 7.631 0.489 RESID 64 (N): N 117.720 117.720 118.505 -0.785 RESID 64 (N): HA 5.160 5.160 4.907 0.253 RESID 64 (N): CA 51.930 51.930 53.475 -1.545 RESID 64 (N): CB 38.650 38.650 39.130 -0.480 RESID 64 (N): H 7.720 7.720 8.246 -0.526 RESID 65 (G): N 107.110 107.110 109.413 -2.303 RESID 65 (G): CA 47.910 47.910 46.828 1.083 RESID 65 (G): H 7.750 7.750 7.996 -0.246 RESID 66 (D): N 115.600 115.600 120.512 -4.912 RESID 66 (D): HA 4.840 4.840 4.739 0.101 RESID 66 (D): CA 54.050 54.050 53.778 0.272 RESID 66 (D): CB 40.600 40.600 41.091 -0.491 RESID 66 (D): H 8.320 8.320 7.652 0.668 RESID 67 (G): N 109.220 109.220 108.433 0.787 RESID 67 (G): CA 44.810 44.810 44.711 0.099 RESID 67 (G): H 8.260 8.260 8.068 0.192 RESID 68 (E): N 117.450 117.450 118.414 -0.964 RESID 68 (E): HA 5.250 5.250 5.399 -0.149 RESID 68 (E): CA 54.970 54.970 55.025 -0.055 RESID 68 (E): CB 33.920 33.920 33.328 0.592 RESID 68 (E): H 8.500 8.500 8.340 0.160 RESID 69 (V): N 115.390 115.390 114.554 0.836 RESID 69 (V): HA 4.970 4.970 4.649 0.321 RESID 69 (V): CA 59.130 59.130 59.214 -0.084 RESID 69 (V): CB 35.090 35.090 35.178 -0.088 RESID 69 (V): H 9.190 9.190 9.092 0.098 RESID 70 (D): N 120.970 120.970 117.669 3.301 RESID 70 (D): HA 5.570 5.570 5.099 0.471 RESID 70 (D): CA 51.040 51.040 52.979 -1.939 RESID 70 (D): CB 42.740 42.740 43.856 -1.117 RESID 70 (D): H 8.300 8.300 7.934 0.366 RESID 71 (F): N 119.360 119.360 120.778 -1.418 RESID 71 (F): HA 3.480 3.480 2.997 0.483 RESID 71 (F): CA 61.500 61.500 62.298 -0.798 RESID 71 (F): CB 40.600 40.600 39.503 1.097 RESID 71 (F): H 9.520 9.520 8.919 0.601 RESID 72 (Q): N 116.880 116.880 119.089 -2.209 RESID 72 (Q): HA 3.420 3.420 3.791 -0.371 RESID 72 (Q): CA 60.780 60.780 59.257 1.523 RESID 72 (Q): CB 28.980 28.980 28.408 0.572 RESID 72 (Q): H 8.180 8.180 8.386 -0.206 RESID 73 (E): N 119.720 119.720 119.414 0.306 RESID 73 (E): HA 3.990 3.990 4.010 -0.020 RESID 73 (E): CA 59.190 59.190 58.903 0.287 RESID 73 (E): CB 30.470 30.470 29.462 1.008 RESID 73 (E): H 8.250 8.250 8.236 0.014 RESID 74 (Y): N 122.440 122.440 121.041 1.399 RESID 74 (Y): HA 4.340 4.340 4.139 0.201 RESID 74 (Y): CA 60.270 60.270 61.034 -0.764 RESID 74 (Y): CB 36.820 36.820 38.205 -1.385 RESID 74 (Y): H 8.250 8.250 8.128 0.122 RESID 75 (V): N 120.220 120.220 117.490 2.730 RESID 75 (V): HA 2.660 2.660 3.432 -0.772 RESID 75 (V): CA 66.980 66.980 66.268 0.712 RESID 75 (V): CB 30.480 30.480 31.165 -0.685 RESID 75 (V): H 8.010 8.010 7.590 0.420 RESID 76 (V): N 119.350 119.350 120.755 -1.405 RESID 76 (V): HA 3.350 3.350 3.713 -0.363 RESID 76 (V): CA 66.610 66.610 65.481 1.129 RESID 76 (V): CB 31.710 31.710 31.629 0.081 RESID 76 (V): H 7.540 7.540 8.001 -0.461 RESID 77 (L): N 121.420 121.420 120.076 1.344 RESID 77 (L): HA 4.180 4.180 3.824 0.356 RESID 77 (L): CA 58.260 58.260 58.514 -0.254 RESID 77 (L): CB 41.950 41.950 41.371 0.579 RESID 77 (L): H 7.760 7.760 8.414 -0.654 RESID 78 (V): N 119.530 119.530 113.196 6.334 RESID 78 (V): HA 3.440 3.440 3.720 -0.280 RESID 78 (V): CA 67.230 67.230 64.816 2.414 RESID 78 (V): CB 31.410 31.410 30.921 0.489 RESID 78 (V): H 8.370 8.370 7.229 1.141 RESID 79 (A): N 125.030 125.030 122.152 2.878 RESID 79 (A): HA 4.030 4.030 4.066 -0.036 RESID 79 (A): CA 56.070 56.070 54.105 1.965 RESID 79 (A): CB 18.020 18.020 18.472 -0.452 RESID 79 (A): H 9.070 9.070 7.568 1.502 RESID 80 (A): N 122.060 122.060 121.468 0.592 RESID 80 (A): HA 3.990 3.990 3.880 0.110 RESID 80 (A): CA 55.380 55.380 54.938 0.442 RESID 80 (A): CB 17.560 17.560 18.138 -0.578 RESID 80 (A): H 8.350 8.350 8.558 -0.208 RESID 81 (L): N 117.650 117.650 116.070 1.580 RESID 81 (L): HA 4.050 4.050 3.847 0.203 RESID 81 (L): CA 57.690 57.690 57.382 0.308 RESID 81 (L): CB 41.830 41.830 41.297 0.533 RESID 81 (L): H 8.060 8.060 7.351 0.709 RESID 82 (T): N 117.560 117.560 115.650 1.910 RESID 82 (T): HA 3.680 3.680 2.748 0.932 RESID 82 (T): CA 68.820 68.820 66.231 2.589 RESID 82 (T): CB 67.570 67.570 68.315 -0.745 RESID 82 (T): H 8.320 8.320 6.781 1.539 RESID 83 (V): N 121.390 121.390 118.355 3.035 RESID 83 (V): HA 3.090 3.090 3.507 -0.417 RESID 83 (V): CA 65.120 65.120 66.022 -0.901 RESID 83 (V): CB 30.880 30.880 30.455 0.425 RESID 83 (V): H 8.000 8.000 7.931 0.069 RESID 84 (A): N 116.970 116.970 122.630 -5.660 RESID 84 (A): HA 4.580 4.580 3.963 0.617 RESID 84 (A): CA 53.640 53.640 55.069 -1.429 RESID 84 (A): CB 20.820 20.820 18.232 2.588 RESID 84 (A): H 7.100 7.100 7.780 -0.680 RESID 85 (C): N 112.170 112.170 114.893 -2.723 RESID 85 (C): HA 4.540 4.540 4.479 0.061 RESID 85 (C): CA 60.330 60.330 60.277 0.053 RESID 85 (C): CB 32.390 32.390 28.551 3.839 RESID 85 (C): H 7.360 7.360 7.509 -0.149 RESID 86 (N): N 118.980 118.980 121.184 -2.204 RESID 86 (N): HA 4.480 4.480 4.831 -0.351 RESID 86 (N): CA 54.750 54.750 56.092 -1.341 RESID 86 (N): CB 42.110 42.110 38.970 3.140 RESID 86 (N): H 8.440 8.440 8.559 -0.119 RESID 87 (N): N 124.820 124.820 118.846 5.974 RESID 87 (N): HA 4.350 4.350 4.217 0.133 RESID 87 (N): CA 56.490 56.490 55.556 0.934 RESID 87 (N): CB 38.330 38.330 37.879 0.451 RESID 87 (N): H 9.210 9.210 8.282 0.928 RESID 88 (F): N 120.560 120.560 119.996 0.564 RESID 88 (F): HA 4.110 4.110 3.132 0.978 RESID 88 (F): CA 60.480 60.480 59.549 0.931 RESID 88 (F): CB 39.460 39.460 38.708 0.752 RESID 88 (F): H 8.690 8.690 7.514 1.176 RESID 89 (F): N 112.650 112.650 117.907 -5.257 RESID 89 (F): HA 3.760 3.760 4.364 -0.604 RESID 89 (F): CA 59.000 59.000 58.908 0.092 RESID 89 (F): CB 39.020 39.020 38.309 0.711 RESID 89 (F): H 7.440 7.440 8.219 -0.779 RESID 90 (W): N 118.650 118.650 118.453 0.197 RESID 90 (W): HA 4.590 4.590 4.550 0.040 RESID 90 (W): CA 56.300 56.300 55.005 1.294 RESID 90 (W): CB 31.450 31.450 26.591 4.859 RESID 90 (W): H 7.360 7.360 7.301 0.059 RESID 91 (E): N 121.410 121.410 120.780 0.630 RESID 91 (E): HA 4.350 4.350 4.078 0.272 RESID 91 (E): CA 56.490 56.490 56.948 -0.458 RESID 91 (E): CB 30.470 30.470 30.068 0.402 RESID 91 (E): H 7.820 7.820 8.056 -0.236 RESID 92 (N): N 120.680 120.680 120.472 0.208 RESID 92 (N): HA 4.730 4.730 4.693 0.037 RESID 92 (N): CA 52.820 52.820 54.093 -1.273 RESID 92 (N): CB 39.010 39.010 38.966 0.044 RESID 92 (N): H 8.590 8.590 8.560 0.030 N HA C CA CB H RESID 3 (E): 0.103 -0.003 ----- 1.160 -0.688 0.310 RESID 4 (L): 4.332 -0.075 ----- 0.082 0.737 0.806 RESID 5 (E): -1.355 -0.790 ----- 0.206 -0.554 -0.512 RESID 6 (T): 0.794 -0.064 ----- 0.841 0.251 0.497 RESID 7 (A): 1.039 0.154 ----- 0.555 -0.458 1.163 RESID 8 (M): -1.058 0.709 ----- -2.376 -2.952 0.543 RESID 9 (E): 2.041 0.079 ----- 0.989 -0.048 0.715 RESID 10 (T): 5.249 -0.027 ----- 1.906 -1.001 0.651 RESID 11 (L): 0.330 -0.165 ----- 2.543 1.401 0.557 RESID 12 (I): 3.056 -0.535 ----- 1.363 0.680 0.636 RESID 13 (N): 0.532 -0.177 ----- 0.055 0.050 0.134 RESID 14 (V): 3.826 -0.069 ----- 2.268 -0.799 1.496 RESID 15 (F): -0.174 -0.101 ----- 1.681 0.312 -0.545 RESID 16 (H): 1.366 0.898 ----- -1.127 0.249 1.082 RESID 17 (A): 0.233 -0.051 ----- 0.374 -1.741 0.842 RESID 18 (H): -1.581 -0.243 ----- 1.014 0.461 -0.101 RESID 19 (S): ----- 0.007 ----- 1.536 -0.703 ----- RESID 20 (G): -7.241 ----- ----- -0.319 ----- -0.018 RESID 21 (K): -0.739 -0.124 ----- 0.317 0.269 0.018 RESID 22 (E): -1.422 0.247 ----- -2.276 1.148 -0.491 RESID 23 (G): 1.334 ----- ----- 1.148 ----- 0.020 RESID 24 (D): 0.050 -0.441 ----- 0.655 1.617 -0.250 RESID 25 (K): 1.915 0.071 ----- -1.095 -0.196 -0.370 RESID 26 (Y): 2.125 0.554 ----- -1.478 -0.800 0.625 RESID 27 (K): 1.310 -0.042 ----- -0.288 0.158 -0.122 RESID 28 (L): 3.762 0.125 ----- -1.477 0.619 -0.148 RESID 29 (S): 6.030 0.032 ----- 0.998 -0.913 0.386 RESID 30 (K): -1.107 -0.103 ----- 0.879 -0.731 -0.083 RESID 31 (K): 1.794 0.184 ----- 0.234 0.638 0.799 RESID 32 (E): 1.045 -0.017 ----- -0.691 -0.750 -0.136 RESID 33 (L): 1.418 -0.086 ----- -0.371 -1.512 1.162 RESID 34 (K): 1.015 -0.400 ----- 1.347 -0.876 -0.185 RESID 35 (E): -2.079 -0.355 ----- 0.334 -0.768 -0.534 RESID 36 (L): 4.458 -0.499 ----- 1.204 0.669 0.705 RESID 37 (L): 1.334 -0.667 ----- 0.926 -1.049 0.584 RESID 38 (Q): -3.562 -0.412 ----- 0.929 0.487 0.127 RESID 39 (T): -2.878 -0.030 ----- 0.688 0.572 0.090 RESID 40 (E): -0.918 0.320 ----- -0.013 -1.911 1.101 RESID 41 (L): -1.503 0.509 ----- -0.388 -0.676 0.024 RESID 42 (S): -3.028 -0.534 ----- 4.135 0.781 -1.242 RESID 43 (G): 1.288 ----- ----- 1.130 ----- 0.540 RESID 44 (F): 6.051 0.333 ----- -2.159 -2.819 0.783 RESID 45 (L): -2.882 0.140 ----- -0.578 0.555 0.758 RESID 46 (D): 2.367 0.138 ----- 0.325 0.498 -0.274 RESID 47 (A): 3.670 0.139 ----- -1.950 -1.747 0.206 RESID 48 (Q): -0.720 0.098 ----- 0.964 2.885 -0.845 RESID 49 (K): 1.111 -0.167 ----- -0.126 -1.929 -0.225 RESID 50 (D): -3.576 -0.215 ----- -1.778 0.098 -0.268 RESID 51 (V): -2.148 0.211 ----- -1.465 0.439 -0.589 RESID 52 (D): -0.595 -0.037 ----- -0.529 -0.132 -0.139 RESID 53 (A): -0.165 -0.234 ----- -0.258 -0.202 -0.115 RESID 54 (V): -0.720 -0.231 ----- -0.237 0.712 -1.057 RESID 55 (D): 0.173 -0.163 ----- -0.162 -0.117 -0.277 RESID 56 (K): -1.480 -0.189 ----- 0.501 -0.228 0.569 RESID 57 (V): -1.069 -0.126 ----- 1.151 -0.069 -0.767 RESID 58 (M): -3.289 -0.003 ----- -1.451 -0.549 0.202 RESID 59 (K): 1.407 0.023 ----- 0.037 0.697 0.949 RESID 60 (E): -1.483 -0.235 ----- 0.548 -1.431 -0.060 RESID 61 (L): -3.381 -0.144 ----- -0.269 -1.012 -0.910 RESID 62 (D): -1.587 0.062 ----- -0.704 0.392 -0.403 RESID 63 (E): 3.597 -0.262 ----- 0.793 -0.202 0.489 RESID 64 (N): -0.785 0.253 ----- -1.545 -0.480 -0.526 RESID 65 (G): -2.303 ----- ----- 1.083 ----- -0.246 RESID 66 (D): -4.912 0.101 ----- 0.272 -0.491 0.668 RESID 67 (G): 0.787 ----- ----- 0.099 ----- 0.192 RESID 68 (E): -0.964 -0.149 ----- -0.055 0.592 0.160 RESID 69 (V): 0.836 0.321 ----- -0.084 -0.088 0.098 RESID 70 (D): 3.301 0.471 ----- -1.939 -1.117 0.366 RESID 71 (F): -1.418 0.483 ----- -0.798 1.097 0.601 RESID 72 (Q): -2.209 -0.371 ----- 1.523 0.572 -0.206 RESID 73 (E): 0.306 -0.020 ----- 0.287 1.008 0.014 RESID 74 (Y): 1.399 0.201 ----- -0.764 -1.385 0.122 RESID 75 (V): 2.730 -0.772 ----- 0.712 -0.685 0.420 RESID 76 (V): -1.405 -0.363 ----- 1.129 0.081 -0.461 RESID 77 (L): 1.344 0.356 ----- -0.254 0.579 -0.654 RESID 78 (V): 6.334 -0.280 ----- 2.414 0.489 1.141 RESID 79 (A): 2.878 -0.036 ----- 1.965 -0.452 1.502 RESID 80 (A): 0.592 0.110 ----- 0.442 -0.578 -0.208 RESID 81 (L): 1.580 0.203 ----- 0.308 0.533 0.709 RESID 82 (T): 1.910 0.932 ----- 2.589 -0.745 1.539 RESID 83 (V): 3.035 -0.417 ----- -0.901 0.425 0.069 RESID 84 (A): -5.660 0.617 ----- -1.429 2.588 -0.680 RESID 85 (C): -2.723 0.061 ----- 0.053 3.839 -0.149 RESID 86 (N): -2.204 -0.351 ----- -1.341 3.140 -0.119 RESID 87 (N): 5.974 0.133 ----- 0.934 0.451 0.928 RESID 88 (F): 0.564 0.978 ----- 0.931 0.752 1.176 RESID 89 (F): -5.257 -0.604 ----- 0.092 0.711 -0.779 RESID 90 (W): 0.197 0.040 ----- 1.294 4.859 0.059 RESID 91 (E): 0.630 0.272 ----- -0.458 0.402 -0.236 RESID 92 (N): 0.208 0.037 ----- -1.273 0.044 0.030 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 90 Average Difference: -0.301 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 96 Average Difference: -0.010 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 91 Average Difference: -0.197 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 86 Average Difference: -0.049 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 90 Average Difference: -0.170 +/- 0.612 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.011 2.689 RESID 2 (S): HA 4.680 4.680 4.575 0.105 RESID 2 (S): CA 57.280 57.280 56.865 0.415 RESID 2 (S): CB 65.190 65.190 65.444 -0.254 RESID 2 (S): H 9.250 9.250 8.118 1.132 RESID 3 (E): N 122.910 122.910 122.780 0.130 RESID 3 (E): HA 4.110 4.110 4.161 -0.051 RESID 3 (E): CA 60.480 60.480 58.881 1.599 RESID 3 (E): CB 29.010 29.010 29.794 -0.784 RESID 3 (E): H 9.250 9.250 8.851 0.399 RESID 4 (L): N 121.150 121.150 117.953 3.197 RESID 4 (L): HA 4.050 4.050 4.051 -0.001 RESID 4 (L): CA 57.690 57.690 57.550 0.140 RESID 4 (L): CB 42.150 42.150 41.211 0.939 RESID 4 (L): H 8.940 8.940 8.134 0.806 RESID 5 (E): N 118.630 118.630 119.455 -0.825 RESID 5 (E): HA 3.240 3.240 4.051 -0.811 RESID 5 (E): CA 59.710 59.710 59.383 0.327 RESID 5 (E): CB 28.970 28.970 28.906 0.064 RESID 5 (E): H 7.840 7.840 8.707 -0.867 RESID 6 (T): N 116.040 116.040 115.656 0.384 RESID 6 (T): HA 4.000 4.000 4.037 -0.037 RESID 6 (T): CA 66.620 66.620 65.781 0.839 RESID 6 (T): CB 68.650 68.650 68.384 0.266 RESID 6 (T): H 8.430 8.430 7.739 0.691 RESID 7 (A): N 125.730 125.730 125.157 0.573 RESID 7 (A): HA 4.270 4.270 4.082 0.188 RESID 7 (A): CA 55.590 55.590 54.866 0.724 RESID 7 (A): CB 18.150 18.150 18.389 -0.239 RESID 7 (A): H 8.290 8.290 7.671 0.619 RESID 8 (M): N 115.120 115.120 116.493 -1.373 RESID 8 (M): HA 4.870 4.870 4.122 0.748 RESID 8 (M): CA 56.540 56.540 58.987 -2.447 RESID 8 (M): CB 28.950 28.950 31.732 -2.782 RESID 8 (M): H 8.100 8.100 7.595 0.505 RESID 9 (E): N 120.560 120.560 118.474 2.086 RESID 9 (E): HA 4.110 4.110 3.941 0.169 RESID 9 (E): CA 60.480 60.480 59.333 1.147 RESID 9 (E): CB 28.840 28.840 28.950 -0.110 RESID 9 (E): H 8.710 8.710 7.875 0.835 RESID 10 (T): N 118.800 118.800 113.561 5.239 RESID 10 (T): HA 4.120 4.120 4.151 -0.031 RESID 10 (T): CA 67.230 67.230 65.522 1.708 RESID 10 (T): CB 67.570 67.570 68.559 -0.989 RESID 10 (T): H 8.470 8.470 7.975 0.495 RESID 11 (L): N 121.860 121.860 121.164 0.696 RESID 11 (L): HA 4.110 4.110 4.283 -0.173 RESID 11 (L): CA 60.480 60.480 58.104 2.376 RESID 11 (L): CB 41.940 41.940 40.938 1.002 RESID 11 (L): H 8.340 8.340 7.519 0.821 RESID 12 (I): N 121.270 121.270 117.190 4.080 RESID 12 (I): HA 3.550 3.550 4.016 -0.466 RESID 12 (I): CA 66.160 66.160 64.924 1.236 RESID 12 (I): CB 38.400 38.400 37.729 0.671 RESID 12 (I): H 8.480 8.480 8.100 0.380 RESID 13 (N): N 120.510 120.510 120.413 0.097 RESID 13 (N): HA 4.350 4.350 4.525 -0.175 RESID 13 (N): CA 56.490 56.490 56.287 0.203 RESID 13 (N): CB 37.940 37.940 38.011 -0.071 RESID 13 (N): H 8.690 8.690 8.455 0.235 RESID 14 (V): N 121.990 121.990 118.066 3.924 RESID 14 (V): HA 3.870 3.870 3.990 -0.120 RESID 14 (V): CA 66.550 66.550 64.592 1.958 RESID 14 (V): CB 31.710 31.710 32.658 -0.948 RESID 14 (V): H 8.880 8.880 7.457 1.423 RESID 15 (F): N 120.470 120.470 119.587 0.883 RESID 15 (F): HA 3.570 3.570 3.756 -0.186 RESID 15 (F): CA 62.480 62.480 60.978 1.502 RESID 15 (F): CB 39.500 39.500 39.127 0.373 RESID 15 (F): H 7.480 7.480 7.850 -0.370 RESID 16 (H): N 118.280 118.280 116.567 1.713 RESID 16 (H): HA 5.250 5.250 4.374 0.876 RESID 16 (H): CA 54.970 54.970 58.115 -3.145 RESID 16 (H): CB 30.130 30.130 30.530 -0.400 RESID 16 (H): H 9.270 9.270 8.289 0.981 RESID 17 (A): N 121.080 121.080 123.082 -2.002 RESID 17 (A): HA 3.840 3.840 3.954 -0.114 RESID 17 (A): CA 54.440 54.440 53.837 0.604 RESID 17 (A): CB 17.600 17.600 19.064 -1.464 RESID 17 (A): H 8.160 8.160 7.362 0.798 RESID 18 (H): N 112.570 112.570 115.059 -2.489 RESID 18 (H): HA 4.350 4.350 4.631 -0.281 RESID 18 (H): CA 56.490 56.490 54.717 1.774 RESID 18 (H): CB 30.990 30.990 29.840 1.150 RESID 18 (H): H 7.410 7.410 7.569 -0.159 RESID 19 (S): HA 4.110 4.110 4.195 -0.085 RESID 19 (S): CA 60.480 60.480 58.599 1.881 RESID 19 (S): CB 61.800 61.800 64.157 -2.357 RESID 20 (G): N 106.720 106.720 112.040 -5.320 RESID 20 (G): CA 45.240 45.240 45.545 -0.305 RESID 20 (G): H 8.260 8.260 8.348 -0.088 RESID 21 (K): N 120.240 120.240 121.121 -0.881 RESID 21 (K): HA 3.990 3.990 3.983 0.007 RESID 21 (K): CA 58.460 58.460 58.437 0.023 RESID 21 (K): CB 32.500 32.500 32.037 0.463 RESID 21 (K): H 7.640 7.640 7.924 -0.284 RESID 22 (E): N 117.060 117.060 117.954 -0.894 RESID 22 (E): HA 4.430 4.430 4.153 0.277 RESID 22 (E): CA 55.380 55.380 57.981 -2.601 RESID 22 (E): CB 31.040 31.040 29.809 1.231 RESID 22 (E): H 7.840 7.840 8.395 -0.555 RESID 23 (G): N 107.770 107.770 105.275 2.495 RESID 23 (G): CA 45.830 45.830 44.794 1.036 RESID 23 (G): H 8.100 8.100 8.327 -0.227 RESID 24 (D): N 122.990 122.990 121.310 1.680 RESID 24 (D): HA 4.580 4.580 4.971 -0.391 RESID 24 (D): CA 53.610 53.610 53.022 0.588 RESID 24 (D): CB 42.360 42.360 42.353 0.007 RESID 24 (D): H 8.190 8.190 8.077 0.113 RESID 25 (K): N 124.920 124.920 122.041 2.879 RESID 25 (K): HA 4.090 4.090 4.088 0.002 RESID 25 (K): CA 57.370 57.370 58.028 -0.658 RESID 25 (K): CB 32.010 32.010 32.537 -0.527 RESID 25 (K): H 8.440 8.440 8.639 -0.199 RESID 26 (Y): N 117.220 117.220 115.026 2.194 RESID 26 (Y): HA 5.120 5.120 4.667 0.454 RESID 26 (Y): CA 57.380 57.380 57.889 -0.509 RESID 26 (Y): CB 37.700 37.700 37.893 -0.193 RESID 26 (Y): H 8.490 8.490 8.026 0.464 RESID 27 (K): N 118.300 118.300 118.285 0.015 RESID 27 (K): HA 5.490 5.490 5.533 -0.043 RESID 27 (K): CA 53.820 53.820 54.376 -0.556 RESID 27 (K): CB 37.460 37.460 36.935 0.525 RESID 27 (K): H 7.870 7.870 7.496 0.374 RESID 28 (L): N 121.380 121.380 120.569 0.811 RESID 28 (L): HA 4.730 4.730 4.698 0.032 RESID 28 (L): CA 52.820 52.820 54.544 -1.724 RESID 28 (L): CB 46.370 46.370 46.191 0.179 RESID 28 (L): H 8.830 8.830 9.054 -0.224 RESID 29 (S): N 120.620 120.620 115.970 4.650 RESID 29 (S): HA 5.030 5.030 4.939 0.091 RESID 29 (S): CA 57.890 57.890 56.969 0.921 RESID 29 (S): CB 64.270 64.270 64.699 -0.429 RESID 29 (S): H 8.940 8.940 8.620 0.320 RESID 30 (K): N 124.430 124.430 123.178 1.252 RESID 30 (K): HA 3.870 3.870 4.145 -0.275 RESID 30 (K): CA 61.630 61.630 60.628 1.002 RESID 30 (K): CB 31.710 31.710 32.575 -0.865 RESID 30 (K): H 8.820 8.820 8.968 -0.148 RESID 31 (K): N 120.230 120.230 118.905 1.325 RESID 31 (K): HA 4.170 4.170 3.924 0.246 RESID 31 (K): CA 59.340 59.340 59.242 0.098 RESID 31 (K): CB 32.500 32.500 31.738 0.762 RESID 31 (K): H 8.730 8.730 8.042 0.688 RESID 32 (E): N 121.570 121.570 120.031 1.539 RESID 32 (E): HA 4.100 4.100 4.074 0.026 RESID 32 (E): CA 58.040 58.040 58.885 -0.844 RESID 32 (E): CB 28.670 28.670 29.315 -0.645 RESID 32 (E): H 7.780 7.780 7.537 0.243 RESID 33 (L): N 121.620 121.620 119.889 1.731 RESID 33 (L): HA 4.000 4.000 3.969 0.031 RESID 33 (L): CA 57.290 57.290 57.828 -0.538 RESID 33 (L): CB 40.500 40.500 41.948 -1.448 RESID 33 (L): H 8.910 8.910 7.415 1.495 RESID 34 (K): N 120.460 120.460 119.109 1.351 RESID 34 (K): HA 3.620 3.620 4.005 -0.385 RESID 34 (K): CA 60.940 60.940 59.545 1.395 RESID 34 (K): CB 31.410 31.410 32.219 -0.809 RESID 34 (K): H 8.440 8.440 8.687 -0.247 RESID 35 (E): N 117.190 117.190 119.643 -2.453 RESID 35 (E): HA 4.070 4.070 4.435 -0.365 RESID 35 (E): CA 59.270 59.270 58.867 0.403 RESID 35 (E): CB 29.030 29.030 29.850 -0.820 RESID 35 (E): H 7.200 7.200 7.775 -0.575 RESID 36 (L): N 122.760 122.760 118.673 4.087 RESID 36 (L): HA 3.760 3.760 4.247 -0.487 RESID 36 (L): CA 59.000 59.000 57.860 1.140 RESID 36 (L): CB 42.280 42.280 41.692 0.588 RESID 36 (L): H 8.310 8.310 7.956 0.354 RESID 37 (L): N 120.220 120.220 118.950 1.270 RESID 37 (L): HA 3.680 3.680 4.347 -0.667 RESID 37 (L): CA 58.320 58.320 57.452 0.868 RESID 37 (L): CB 41.520 41.520 42.572 -1.052 RESID 37 (L): H 8.820 8.820 8.434 0.386 RESID 38 (Q): N 113.470 113.470 116.737 -3.267 RESID 38 (Q): HA 3.760 3.760 4.197 -0.437 RESID 38 (Q): CA 59.000 59.000 58.129 0.871 RESID 38 (Q): CB 28.860 28.860 28.423 0.437 RESID 38 (Q): H 8.110 8.110 7.960 0.150 RESID 39 (T): N 109.960 109.960 113.154 -3.194 RESID 39 (T): HA 4.290 4.290 4.367 -0.077 RESID 39 (T): CA 64.560 64.560 63.797 0.763 RESID 39 (T): CB 69.750 69.750 69.225 0.525 RESID 39 (T): H 7.720 7.720 7.567 0.153 RESID 40 (E): N 118.420 118.420 119.025 -0.605 RESID 40 (E): HA 4.720 4.720 4.391 0.329 RESID 40 (E): CA 56.790 56.790 56.652 0.138 RESID 40 (E): CB 30.200 30.200 32.014 -1.814 RESID 40 (E): H 9.020 9.020 7.865 1.155 RESID 41 (L): N 119.120 119.120 120.946 -1.826 RESID 41 (L): HA 5.130 5.130 4.631 0.499 RESID 41 (L): CA 53.160 53.160 53.477 -0.317 RESID 41 (L): CB 42.040 42.040 42.601 -0.561 RESID 41 (L): H 7.760 7.760 7.729 0.031 RESID 42 (S): N 112.960 112.960 116.386 -3.426 RESID 42 (S): HA 3.870 3.870 4.440 -0.570 RESID 42 (S): CA 61.630 61.630 58.046 3.584 RESID 42 (S): CB 62.790 62.790 61.664 1.126 RESID 42 (S): H 6.940 6.940 8.075 -1.135 RESID 43 (G): N 114.580 114.580 111.469 3.111 RESID 43 (G): CA 46.780 46.780 45.774 1.006 RESID 43 (G): H 9.250 9.250 8.695 0.555 RESID 44 (F): N 124.560 124.560 119.582 4.978 RESID 44 (F): HA 4.590 4.590 4.400 0.190 RESID 44 (F): CA 57.480 57.480 59.760 -2.280 RESID 44 (F): CB 35.950 35.950 38.293 -2.343 RESID 44 (F): H 8.320 8.320 7.385 0.935 RESID 45 (L): N 116.140 116.140 119.848 -3.708 RESID 45 (L): HA 4.170 4.170 4.029 0.141 RESID 45 (L): CA 57.370 57.370 57.515 -0.145 RESID 45 (L): CB 41.250 41.250 40.780 0.470 RESID 45 (L): H 8.650 8.650 8.042 0.608 RESID 46 (D): N 119.960 119.960 116.808 3.152 RESID 46 (D): HA 4.710 4.710 4.496 0.214 RESID 46 (D): CA 55.640 55.640 54.601 1.039 RESID 46 (D): CB 41.520 41.520 41.510 0.010 RESID 46 (D): H 7.730 7.730 7.656 0.074 RESID 47 (A): N 124.260 124.260 122.018 2.242 RESID 47 (A): HA 4.620 4.620 4.621 -0.001 RESID 47 (A): CA 50.510 50.510 51.850 -1.341 RESID 47 (A): CB 18.850 18.850 20.188 -1.337 RESID 47 (A): H 7.740 7.740 7.472 0.268 RESID 48 (Q): N 117.380 117.380 123.729 -6.349 RESID 48 (Q): HA 4.090 4.090 4.390 -0.300 RESID 48 (Q): CA 57.370 57.370 55.377 1.993 RESID 48 (Q): CB 30.470 30.470 29.692 0.778 RESID 48 (Q): H 7.650 7.650 8.380 -0.730 RESID 49 (K): N 121.400 121.400 123.025 -1.625 RESID 49 (K): HA 4.130 4.130 4.261 -0.131 RESID 49 (K): CA 56.240 56.240 56.291 -0.051 RESID 49 (K): CB 30.920 30.920 33.014 -2.094 RESID 49 (K): H 8.000 8.000 8.557 -0.557 RESID 50 (D): N 119.180 119.180 122.846 -3.666 RESID 50 (D): HA 4.660 4.660 4.855 -0.195 RESID 50 (D): CA 51.600 51.600 53.977 -2.377 RESID 50 (D): CB 39.860 39.860 39.645 0.214 RESID 50 (D): H 7.500 7.500 7.692 -0.192 RESID 51 (V): N 122.100 122.100 125.207 -3.107 RESID 51 (V): HA 3.860 3.860 3.673 0.187 RESID 51 (V): CA 64.750 64.750 66.538 -1.788 RESID 51 (V): CB 31.970 31.970 31.721 0.249 RESID 51 (V): H 7.670 7.670 8.392 -0.722 RESID 52 (D): N 119.490 119.490 119.598 -0.108 RESID 52 (D): HA 4.350 4.350 4.340 0.010 RESID 52 (D): CA 57.160 57.160 57.457 -0.297 RESID 52 (D): CB 40.600 40.600 40.419 0.181 RESID 52 (D): H 8.130 8.130 8.506 -0.376 RESID 53 (A): N 122.220 122.220 121.926 0.294 RESID 53 (A): HA 4.020 4.020 4.229 -0.209 RESID 53 (A): CA 54.560 54.560 54.849 -0.289 RESID 53 (A): CB 18.740 18.740 18.805 -0.065 RESID 53 (A): H 7.540 7.540 7.519 0.021 RESID 54 (V): N 118.080 118.080 118.947 -0.867 RESID 54 (V): HA 3.350 3.350 3.478 -0.128 RESID 54 (V): CA 66.580 66.580 66.838 -0.258 RESID 54 (V): CB 31.720 31.720 31.585 0.135 RESID 54 (V): H 7.310 7.310 8.266 -0.956 RESID 55 (D): N 119.630 119.630 118.831 0.799 RESID 55 (D): HA 4.280 4.280 4.488 -0.208 RESID 55 (D): CA 57.380 57.380 57.252 0.128 RESID 55 (D): CB 40.910 40.910 40.862 0.048 RESID 55 (D): H 8.530 8.530 8.845 -0.315 RESID 56 (K): N 118.060 118.060 119.802 -1.742 RESID 56 (K): HA 3.930 3.930 4.144 -0.214 RESID 56 (K): CA 59.820 59.820 59.209 0.611 RESID 56 (K): CB 32.500 32.500 32.663 -0.163 RESID 56 (K): H 7.950 7.950 7.499 0.451 RESID 57 (V): N 119.310 119.310 121.263 -1.953 RESID 57 (V): HA 3.720 3.720 4.027 -0.307 RESID 57 (V): CA 66.060 66.060 64.066 1.994 RESID 57 (V): CB 32.090 32.090 31.914 0.176 RESID 57 (V): H 7.280 7.280 8.081 -0.801 RESID 58 (M): N 115.980 115.980 119.473 -3.493 RESID 58 (M): HA 4.090 4.090 4.087 0.003 RESID 58 (M): CA 57.370 57.370 59.074 -1.704 RESID 58 (M): CB 31.310 31.310 31.767 -0.458 RESID 58 (M): H 8.360 8.360 8.242 0.118 RESID 59 (K): N 118.900 118.900 116.815 2.085 RESID 59 (K): HA 4.070 4.070 4.079 -0.009 RESID 59 (K): CA 59.270 59.270 59.313 -0.043 RESID 59 (K): CB 32.510 32.510 31.657 0.853 RESID 59 (K): H 8.620 8.620 7.621 0.999 RESID 60 (E): N 119.830 119.830 121.324 -1.494 RESID 60 (E): HA 4.070 4.070 4.355 -0.285 RESID 60 (E): CA 59.270 59.270 58.631 0.639 RESID 60 (E): CB 28.660 28.660 30.159 -1.499 RESID 60 (E): H 7.430 7.430 7.458 -0.028 RESID 61 (L): N 116.920 116.920 120.672 -3.752 RESID 61 (L): HA 3.950 3.950 4.100 -0.150 RESID 61 (L): CA 57.270 57.270 57.674 -0.404 RESID 61 (L): CB 40.550 40.550 41.404 -0.854 RESID 61 (L): H 7.580 7.580 8.654 -1.074 RESID 62 (D): N 116.060 116.060 118.027 -1.967 RESID 62 (D): HA 4.460 4.460 4.427 0.033 RESID 62 (D): CA 56.160 56.160 56.575 -0.416 RESID 62 (D): CB 41.640 41.640 41.140 0.500 RESID 62 (D): H 7.610 7.610 7.986 -0.376 RESID 63 (E): N 118.870 118.870 113.415 5.455 RESID 63 (E): HA 4.100 4.100 4.361 -0.261 RESID 63 (E): CA 58.040 58.040 57.333 0.707 RESID 63 (E): CB 30.050 30.050 30.194 -0.144 RESID 63 (E): H 8.120 8.120 7.506 0.614 RESID 64 (N): N 117.720 117.720 118.304 -0.584 RESID 64 (N): HA 5.160 5.160 4.899 0.261 RESID 64 (N): CA 51.930 51.930 54.209 -2.279 RESID 64 (N): CB 38.650 38.650 39.414 -0.764 RESID 64 (N): H 7.720 7.720 8.298 -0.578 RESID 65 (G): N 107.110 107.110 109.582 -2.472 RESID 65 (G): CA 47.910 47.910 46.720 1.190 RESID 65 (G): H 7.750 7.750 7.936 -0.186 RESID 66 (D): N 115.600 115.600 119.887 -4.287 RESID 66 (D): HA 4.840 4.840 4.777 0.063 RESID 66 (D): CA 54.050 54.050 54.102 -0.053 RESID 66 (D): CB 40.600 40.600 40.842 -0.242 RESID 66 (D): H 8.320 8.320 7.715 0.605 RESID 67 (G): N 109.220 109.220 108.643 0.577 RESID 67 (G): CA 44.810 44.810 44.668 0.142 RESID 67 (G): H 8.260 8.260 7.884 0.376 RESID 68 (E): N 117.450 117.450 118.288 -0.838 RESID 68 (E): HA 5.250 5.250 5.018 0.232 RESID 68 (E): CA 54.970 54.970 55.590 -0.620 RESID 68 (E): CB 33.920 33.920 33.376 0.544 RESID 68 (E): H 8.500 8.500 8.298 0.202 RESID 69 (V): N 115.390 115.390 116.891 -1.501 RESID 69 (V): HA 4.970 4.970 4.579 0.391 RESID 69 (V): CA 59.130 59.130 59.274 -0.144 RESID 69 (V): CB 35.090 35.090 34.837 0.253 RESID 69 (V): H 9.190 9.190 9.216 -0.026 RESID 70 (D): N 120.970 120.970 117.468 3.502 RESID 70 (D): HA 5.570 5.570 5.168 0.402 RESID 70 (D): CA 51.040 51.040 52.614 -1.574 RESID 70 (D): CB 42.740 42.740 43.919 -1.179 RESID 70 (D): H 8.300 8.300 8.047 0.253 RESID 71 (F): N 119.360 119.360 120.349 -0.989 RESID 71 (F): HA 3.480 3.480 3.120 0.360 RESID 71 (F): CA 61.500 61.500 61.593 -0.093 RESID 71 (F): CB 40.600 40.600 39.544 1.056 RESID 71 (F): H 9.520 9.520 8.901 0.619 RESID 72 (Q): N 116.880 116.880 119.125 -2.245 RESID 72 (Q): HA 3.420 3.420 3.518 -0.098 RESID 72 (Q): CA 60.780 60.780 58.924 1.856 RESID 72 (Q): CB 28.980 28.980 28.291 0.689 RESID 72 (Q): H 8.180 8.180 8.425 -0.245 RESID 73 (E): N 119.720 119.720 119.774 -0.054 RESID 73 (E): HA 3.990 3.990 3.989 0.001 RESID 73 (E): CA 59.190 59.190 58.888 0.302 RESID 73 (E): CB 30.470 30.470 29.370 1.100 RESID 73 (E): H 8.250 8.250 7.797 0.453 RESID 74 (Y): N 122.440 122.440 120.410 2.030 RESID 74 (Y): HA 4.340 4.340 4.161 0.179 RESID 74 (Y): CA 60.270 60.270 61.099 -0.829 RESID 74 (Y): CB 36.820 36.820 38.216 -1.396 RESID 74 (Y): H 8.250 8.250 7.723 0.527 RESID 75 (V): N 120.220 120.220 117.965 2.255 RESID 75 (V): HA 2.660 2.660 3.529 -0.869 RESID 75 (V): CA 66.980 66.980 65.267 1.713 RESID 75 (V): CB 30.480 30.480 30.999 -0.519 RESID 75 (V): H 8.010 8.010 7.261 0.749 RESID 76 (V): N 119.350 119.350 120.512 -1.162 RESID 76 (V): HA 3.350 3.350 3.690 -0.340 RESID 76 (V): CA 66.610 66.610 65.510 1.100 RESID 76 (V): CB 31.710 31.710 31.499 0.211 RESID 76 (V): H 7.540 7.540 8.104 -0.565 RESID 77 (L): N 121.420 121.420 119.818 1.602 RESID 77 (L): HA 4.180 4.180 3.819 0.361 RESID 77 (L): CA 58.260 58.260 58.369 -0.109 RESID 77 (L): CB 41.950 41.950 40.995 0.955 RESID 77 (L): H 7.760 7.760 8.304 -0.544 RESID 78 (V): N 119.530 119.530 112.111 7.419 RESID 78 (V): HA 3.440 3.440 3.666 -0.226 RESID 78 (V): CA 67.230 67.230 64.951 2.280 RESID 78 (V): CB 31.410 31.410 31.487 -0.077 RESID 78 (V): H 8.370 8.370 7.143 1.227 RESID 79 (A): N 125.030 125.030 121.774 3.256 RESID 79 (A): HA 4.030 4.030 4.009 0.021 RESID 79 (A): CA 56.070 56.070 53.927 2.143 RESID 79 (A): CB 18.020 18.020 18.929 -0.909 RESID 79 (A): H 9.070 9.070 7.123 1.947 RESID 80 (A): N 122.060 122.060 121.480 0.580 RESID 80 (A): HA 3.990 3.990 3.861 0.129 RESID 80 (A): CA 55.380 55.380 54.955 0.425 RESID 80 (A): CB 17.560 17.560 18.138 -0.578 RESID 80 (A): H 8.350 8.350 8.551 -0.201 RESID 81 (L): N 117.650 117.650 116.175 1.475 RESID 81 (L): HA 4.050 4.050 3.685 0.365 RESID 81 (L): CA 57.690 57.690 57.350 0.340 RESID 81 (L): CB 41.830 41.830 40.888 0.942 RESID 81 (L): H 8.060 8.060 7.270 0.790 RESID 82 (T): N 117.560 117.560 114.829 2.731 RESID 82 (T): HA 3.680 3.680 3.463 0.217 RESID 82 (T): CA 68.820 68.820 66.248 2.572 RESID 82 (T): CB 67.570 67.570 68.581 -1.011 RESID 82 (T): H 8.320 8.320 6.620 1.700 RESID 83 (V): N 121.390 121.390 117.571 3.819 RESID 83 (V): HA 3.090 3.090 3.596 -0.506 RESID 83 (V): CA 65.120 65.120 65.869 -0.749 RESID 83 (V): CB 30.880 30.880 30.555 0.324 RESID 83 (V): H 8.000 8.000 7.709 0.291 RESID 84 (A): N 116.970 116.970 122.931 -5.961 RESID 84 (A): HA 4.580 4.580 4.006 0.574 RESID 84 (A): CA 53.640 53.640 55.053 -1.413 RESID 84 (A): CB 20.820 20.820 18.024 2.796 RESID 84 (A): H 7.100 7.100 7.124 -0.024 RESID 85 (C): N 112.170 112.170 114.942 -2.772 RESID 85 (C): HA 4.540 4.540 4.446 0.094 RESID 85 (C): CA 60.330 60.330 59.333 0.997 RESID 85 (C): CB 32.390 32.390 26.691 5.699 RESID 85 (C): H 7.360 7.360 7.818 -0.458 RESID 86 (N): N 118.980 118.980 119.955 -0.975 RESID 86 (N): HA 4.480 4.480 4.974 -0.494 RESID 86 (N): CA 54.750 54.750 54.689 0.061 RESID 86 (N): CB 42.110 42.110 39.357 2.753 RESID 86 (N): H 8.440 8.440 7.860 0.580 RESID 87 (N): N 124.820 124.820 121.199 3.621 RESID 87 (N): HA 4.350 4.350 4.155 0.195 RESID 87 (N): CA 56.490 56.490 55.678 0.812 RESID 87 (N): CB 38.330 38.330 37.941 0.390 RESID 87 (N): H 9.210 9.210 8.410 0.800 RESID 88 (F): N 120.560 120.560 120.642 -0.082 RESID 88 (F): HA 4.110 4.110 3.389 0.721 RESID 88 (F): CA 60.480 60.480 60.112 0.368 RESID 88 (F): CB 39.460 39.460 38.764 0.696 RESID 88 (F): H 8.690 8.690 7.459 1.231 RESID 89 (F): N 112.650 112.650 116.996 -4.346 RESID 89 (F): HA 3.760 3.760 4.363 -0.603 RESID 89 (F): CA 59.000 59.000 58.374 0.626 RESID 89 (F): CB 39.020 39.020 38.330 0.690 RESID 89 (F): H 7.440 7.440 8.388 -0.948 RESID 90 (W): N 118.650 118.650 120.333 -1.683 RESID 90 (W): HA 4.590 4.590 4.618 -0.028 RESID 90 (W): CA 56.300 56.300 54.169 2.131 RESID 90 (W): CB 31.450 31.450 26.198 5.252 RESID 90 (W): H 7.360 7.360 7.669 -0.309 RESID 91 (E): N 121.410 121.410 121.471 -0.061 RESID 91 (E): HA 4.350 4.350 4.218 0.132 RESID 91 (E): CA 56.490 56.490 56.565 -0.074 RESID 91 (E): CB 30.470 30.470 29.990 0.480 RESID 91 (E): H 7.820 7.820 8.014 -0.194 RESID 92 (N): N 120.680 120.680 119.909 0.771 RESID 92 (N): HA 4.730 4.730 4.654 0.076 RESID 92 (N): CA 52.820 52.820 53.452 -0.632 RESID 92 (N): CB 39.010 39.010 38.837 0.173 RESID 92 (N): H 8.590 8.590 8.407 0.183 N HA C CA CB H RESID 3 (E): 0.130 -0.051 ----- 1.599 -0.784 0.399 RESID 4 (L): 3.197 -0.001 ----- 0.140 0.939 0.806 RESID 5 (E): -0.825 -0.811 ----- 0.327 0.064 -0.867 RESID 6 (T): 0.384 -0.037 ----- 0.839 0.266 0.691 RESID 7 (A): 0.573 0.188 ----- 0.724 -0.239 0.619 RESID 8 (M): -1.373 0.748 ----- -2.447 -2.782 0.505 RESID 9 (E): 2.086 0.169 ----- 1.147 -0.110 0.835 RESID 10 (T): 5.239 -0.031 ----- 1.708 -0.989 0.495 RESID 11 (L): 0.696 -0.173 ----- 2.376 1.002 0.821 RESID 12 (I): 4.080 -0.466 ----- 1.236 0.671 0.380 RESID 13 (N): 0.097 -0.175 ----- 0.203 -0.071 0.235 RESID 14 (V): 3.924 -0.120 ----- 1.958 -0.948 1.423 RESID 15 (F): 0.883 -0.186 ----- 1.502 0.373 -0.370 RESID 16 (H): 1.713 0.876 ----- -3.145 -0.400 0.981 RESID 17 (A): -2.002 -0.114 ----- 0.604 -1.464 0.798 RESID 18 (H): -2.489 -0.281 ----- 1.774 1.150 -0.159 RESID 19 (S): ----- -0.085 ----- 1.881 -2.357 ----- RESID 20 (G): -5.320 ----- ----- -0.305 ----- -0.088 RESID 21 (K): -0.881 0.007 ----- 0.023 0.463 -0.284 RESID 22 (E): -0.894 0.277 ----- -2.601 1.231 -0.555 RESID 23 (G): 2.495 ----- ----- 1.036 ----- -0.227 RESID 24 (D): 1.680 -0.391 ----- 0.588 0.007 0.113 RESID 25 (K): 2.879 0.002 ----- -0.658 -0.527 -0.199 RESID 26 (Y): 2.194 0.454 ----- -0.509 -0.193 0.464 RESID 27 (K): 0.015 -0.043 ----- -0.556 0.525 0.374 RESID 28 (L): 0.811 0.032 ----- -1.724 0.179 -0.224 RESID 29 (S): 4.650 0.091 ----- 0.921 -0.429 0.320 RESID 30 (K): 1.252 -0.275 ----- 1.002 -0.865 -0.148 RESID 31 (K): 1.325 0.246 ----- 0.098 0.762 0.688 RESID 32 (E): 1.539 0.026 ----- -0.844 -0.645 0.243 RESID 33 (L): 1.731 0.031 ----- -0.538 -1.448 1.495 RESID 34 (K): 1.351 -0.385 ----- 1.395 -0.809 -0.247 RESID 35 (E): -2.453 -0.365 ----- 0.403 -0.820 -0.575 RESID 36 (L): 4.087 -0.487 ----- 1.140 0.588 0.354 RESID 37 (L): 1.270 -0.667 ----- 0.868 -1.052 0.386 RESID 38 (Q): -3.267 -0.437 ----- 0.871 0.437 0.150 RESID 39 (T): -3.194 -0.077 ----- 0.763 0.525 0.153 RESID 40 (E): -0.605 0.329 ----- 0.138 -1.814 1.155 RESID 41 (L): -1.826 0.499 ----- -0.317 -0.561 0.031 RESID 42 (S): -3.426 -0.570 ----- 3.584 1.126 -1.135 RESID 43 (G): 3.111 ----- ----- 1.006 ----- 0.555 RESID 44 (F): 4.978 0.190 ----- -2.280 -2.343 0.935 RESID 45 (L): -3.708 0.141 ----- -0.145 0.470 0.608 RESID 46 (D): 3.152 0.214 ----- 1.039 0.010 0.074 RESID 47 (A): 2.242 -0.001 ----- -1.341 -1.337 0.268 RESID 48 (Q): -6.349 -0.300 ----- 1.993 0.778 -0.730 RESID 49 (K): -1.625 -0.131 ----- -0.051 -2.094 -0.557 RESID 50 (D): -3.666 -0.195 ----- -2.377 0.214 -0.192 RESID 51 (V): -3.107 0.187 ----- -1.788 0.249 -0.722 RESID 52 (D): -0.108 0.010 ----- -0.297 0.181 -0.376 RESID 53 (A): 0.294 -0.209 ----- -0.289 -0.065 0.021 RESID 54 (V): -0.867 -0.128 ----- -0.258 0.135 -0.956 RESID 55 (D): 0.799 -0.208 ----- 0.128 0.048 -0.315 RESID 56 (K): -1.742 -0.214 ----- 0.611 -0.163 0.451 RESID 57 (V): -1.953 -0.307 ----- 1.994 0.176 -0.801 RESID 58 (M): -3.493 0.003 ----- -1.704 -0.458 0.118 RESID 59 (K): 2.085 -0.009 ----- -0.043 0.853 0.999 RESID 60 (E): -1.494 -0.285 ----- 0.639 -1.499 -0.028 RESID 61 (L): -3.752 -0.150 ----- -0.404 -0.854 -1.074 RESID 62 (D): -1.967 0.033 ----- -0.416 0.500 -0.376 RESID 63 (E): 5.455 -0.261 ----- 0.707 -0.144 0.614 RESID 64 (N): -0.584 0.261 ----- -2.279 -0.764 -0.578 RESID 65 (G): -2.472 ----- ----- 1.190 ----- -0.186 RESID 66 (D): -4.287 0.063 ----- -0.053 -0.242 0.605 RESID 67 (G): 0.577 ----- ----- 0.142 ----- 0.376 RESID 68 (E): -0.838 0.232 ----- -0.620 0.544 0.202 RESID 69 (V): -1.501 0.391 ----- -0.144 0.253 -0.026 RESID 70 (D): 3.502 0.402 ----- -1.574 -1.179 0.253 RESID 71 (F): -0.989 0.360 ----- -0.093 1.056 0.619 RESID 72 (Q): -2.245 -0.098 ----- 1.856 0.689 -0.245 RESID 73 (E): -0.054 0.001 ----- 0.302 1.100 0.453 RESID 74 (Y): 2.030 0.179 ----- -0.829 -1.396 0.527 RESID 75 (V): 2.255 -0.869 ----- 1.713 -0.519 0.749 RESID 76 (V): -1.162 -0.340 ----- 1.100 0.211 -0.565 RESID 77 (L): 1.602 0.361 ----- -0.109 0.955 -0.544 RESID 78 (V): 7.419 -0.226 ----- 2.280 -0.077 1.227 RESID 79 (A): 3.256 0.021 ----- 2.143 -0.909 1.947 RESID 80 (A): 0.580 0.129 ----- 0.425 -0.578 -0.201 RESID 81 (L): 1.475 0.365 ----- 0.340 0.942 0.790 RESID 82 (T): 2.731 0.217 ----- 2.572 -1.011 1.700 RESID 83 (V): 3.819 -0.506 ----- -0.749 0.324 0.291 RESID 84 (A): -5.961 0.574 ----- -1.413 2.796 -0.024 RESID 85 (C): -2.772 0.094 ----- 0.997 5.699 -0.458 RESID 86 (N): -0.975 -0.494 ----- 0.061 2.753 0.580 RESID 87 (N): 3.621 0.195 ----- 0.812 0.390 0.800 RESID 88 (F): -0.082 0.721 ----- 0.368 0.696 1.231 RESID 89 (F): -4.346 -0.603 ----- 0.626 0.690 -0.948 RESID 90 (W): -1.683 -0.028 ----- 2.131 5.252 -0.309 RESID 91 (E): -0.061 0.132 ----- -0.074 0.480 -0.194 RESID 92 (N): 0.771 0.076 ----- -0.632 0.173 0.183 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 90 Average Difference: -0.181 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 96 Average Difference: 0.007 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 91 Average Difference: -0.273 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 86 Average Difference: -0.043 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 90 Average Difference: -0.197 +/- 0.642 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 117.494 1.206 RESID 2 (S): HA 4.680 4.680 4.725 -0.045 RESID 2 (S): CA 57.280 57.280 56.815 0.465 RESID 2 (S): CB 65.190 65.190 64.876 0.313 RESID 2 (S): H 9.250 9.250 8.236 1.014 RESID 3 (E): N 122.910 122.910 124.969 -2.059 RESID 3 (E): HA 4.110 4.110 4.111 -0.001 RESID 3 (E): CA 60.480 60.480 59.263 1.217 RESID 3 (E): CB 29.010 29.010 29.828 -0.818 RESID 3 (E): H 9.250 9.250 8.932 0.318 RESID 4 (L): N 121.150 121.150 117.119 4.031 RESID 4 (L): HA 4.050 4.050 4.113 -0.063 RESID 4 (L): CA 57.690 57.690 57.724 -0.034 RESID 4 (L): CB 42.150 42.150 41.376 0.774 RESID 4 (L): H 8.940 8.940 8.021 0.919 RESID 5 (E): N 118.630 118.630 119.419 -0.789 RESID 5 (E): HA 3.240 3.240 3.987 -0.747 RESID 5 (E): CA 59.710 59.710 59.403 0.307 RESID 5 (E): CB 28.970 28.970 29.521 -0.551 RESID 5 (E): H 7.840 7.840 8.360 -0.520 RESID 6 (T): N 116.040 116.040 115.176 0.864 RESID 6 (T): HA 4.000 4.000 4.058 -0.058 RESID 6 (T): CA 66.620 66.620 65.747 0.873 RESID 6 (T): CB 68.650 68.650 68.367 0.284 RESID 6 (T): H 8.430 8.430 7.794 0.636 RESID 7 (A): N 125.730 125.730 124.680 1.050 RESID 7 (A): HA 4.270 4.270 4.135 0.135 RESID 7 (A): CA 55.590 55.590 55.008 0.582 RESID 7 (A): CB 18.150 18.150 18.634 -0.484 RESID 7 (A): H 8.290 8.290 7.141 1.149 RESID 8 (M): N 115.120 115.120 115.983 -0.863 RESID 8 (M): HA 4.870 4.870 4.173 0.697 RESID 8 (M): CA 56.540 56.540 58.844 -2.304 RESID 8 (M): CB 28.950 28.950 31.956 -3.006 RESID 8 (M): H 8.100 8.100 7.565 0.535 RESID 9 (E): N 120.560 120.560 118.920 1.640 RESID 9 (E): HA 4.110 4.110 4.049 0.061 RESID 9 (E): CA 60.480 60.480 59.407 1.073 RESID 9 (E): CB 28.840 28.840 28.884 -0.044 RESID 9 (E): H 8.710 8.710 7.955 0.755 RESID 10 (T): N 118.800 118.800 113.237 5.563 RESID 10 (T): HA 4.120 4.120 4.139 -0.019 RESID 10 (T): CA 67.230 67.230 65.185 2.045 RESID 10 (T): CB 67.570 67.570 68.761 -1.191 RESID 10 (T): H 8.470 8.470 7.743 0.727 RESID 11 (L): N 121.860 121.860 120.951 0.909 RESID 11 (L): HA 4.110 4.110 4.273 -0.163 RESID 11 (L): CA 60.480 60.480 57.861 2.619 RESID 11 (L): CB 41.940 41.940 40.717 1.223 RESID 11 (L): H 8.340 8.340 7.801 0.539 RESID 12 (I): N 121.270 121.270 118.160 3.110 RESID 12 (I): HA 3.550 3.550 4.110 -0.560 RESID 12 (I): CA 66.160 66.160 64.870 1.290 RESID 12 (I): CB 38.400 38.400 37.693 0.707 RESID 12 (I): H 8.480 8.480 8.011 0.469 RESID 13 (N): N 120.510 120.510 120.014 0.496 RESID 13 (N): HA 4.350 4.350 4.491 -0.141 RESID 13 (N): CA 56.490 56.490 56.353 0.137 RESID 13 (N): CB 37.940 37.940 37.699 0.241 RESID 13 (N): H 8.690 8.690 8.608 0.082 RESID 14 (V): N 121.990 121.990 118.665 3.325 RESID 14 (V): HA 3.870 3.870 3.946 -0.076 RESID 14 (V): CA 66.550 66.550 64.650 1.900 RESID 14 (V): CB 31.710 31.710 32.360 -0.650 RESID 14 (V): H 8.880 8.880 7.400 1.480 RESID 15 (F): N 120.470 120.470 120.604 -0.134 RESID 15 (F): HA 3.570 3.570 3.650 -0.080 RESID 15 (F): CA 62.480 62.480 61.185 1.295 RESID 15 (F): CB 39.500 39.500 39.092 0.408 RESID 15 (F): H 7.480 7.480 7.921 -0.441 RESID 16 (H): N 118.280 118.280 116.782 1.498 RESID 16 (H): HA 5.250 5.250 4.348 0.902 RESID 16 (H): CA 54.970 54.970 57.162 -2.192 RESID 16 (H): CB 30.130 30.130 30.328 -0.198 RESID 16 (H): H 9.270 9.270 8.332 0.938 RESID 17 (A): N 121.080 121.080 123.336 -2.256 RESID 17 (A): HA 3.840 3.840 3.837 0.003 RESID 17 (A): CA 54.440 54.440 54.148 0.292 RESID 17 (A): CB 17.600 17.600 18.520 -0.920 RESID 17 (A): H 8.160 8.160 7.100 1.060 RESID 18 (H): N 112.570 112.570 115.154 -2.584 RESID 18 (H): HA 4.350 4.350 4.646 -0.296 RESID 18 (H): CA 56.490 56.490 54.760 1.730 RESID 18 (H): CB 30.990 30.990 29.171 1.819 RESID 18 (H): H 7.410 7.410 7.525 -0.115 RESID 19 (S): HA 4.110 4.110 4.270 -0.160 RESID 19 (S): CA 60.480 60.480 58.264 2.216 RESID 19 (S): CB 61.800 61.800 64.106 -2.306 RESID 20 (G): N 106.720 106.720 113.732 -7.012 RESID 20 (G): CA 45.240 45.240 45.221 0.019 RESID 20 (G): H 8.260 8.260 8.646 -0.386 RESID 21 (K): N 120.240 120.240 120.887 -0.647 RESID 21 (K): HA 3.990 3.990 4.034 -0.044 RESID 21 (K): CA 58.460 58.460 58.391 0.069 RESID 21 (K): CB 32.500 32.500 31.963 0.537 RESID 21 (K): H 7.640 7.640 8.078 -0.438 RESID 22 (E): N 117.060 117.060 117.647 -0.587 RESID 22 (E): HA 4.430 4.430 4.213 0.217 RESID 22 (E): CA 55.380 55.380 56.550 -1.170 RESID 22 (E): CB 31.040 31.040 29.942 1.098 RESID 22 (E): H 7.840 7.840 8.263 -0.423 RESID 23 (G): N 107.770 107.770 106.972 0.798 RESID 23 (G): CA 45.830 45.830 44.945 0.885 RESID 23 (G): H 8.100 8.100 7.752 0.348 RESID 24 (D): N 122.990 122.990 119.780 3.210 RESID 24 (D): HA 4.580 4.580 4.976 -0.396 RESID 24 (D): CA 53.610 53.610 52.937 0.673 RESID 24 (D): CB 42.360 42.360 43.985 -1.625 RESID 24 (D): H 8.190 8.190 7.928 0.262 RESID 25 (K): N 124.920 124.920 120.017 4.903 RESID 25 (K): HA 4.090 4.090 4.304 -0.214 RESID 25 (K): CA 57.370 57.370 57.306 0.064 RESID 25 (K): CB 32.010 32.010 32.851 -0.841 RESID 25 (K): H 8.440 8.440 8.563 -0.123 RESID 26 (Y): N 117.220 117.220 117.370 -0.150 RESID 26 (Y): HA 5.120 5.120 4.696 0.424 RESID 26 (Y): CA 57.380 57.380 57.605 -0.225 RESID 26 (Y): CB 37.700 37.700 39.032 -1.331 RESID 26 (Y): H 8.490 8.490 7.922 0.568 RESID 27 (K): N 118.300 118.300 118.035 0.265 RESID 27 (K): HA 5.490 5.490 5.503 -0.013 RESID 27 (K): CA 53.820 53.820 54.242 -0.422 RESID 27 (K): CB 37.460 37.460 37.091 0.369 RESID 27 (K): H 7.870 7.870 7.326 0.544 RESID 28 (L): N 121.380 121.380 118.050 3.330 RESID 28 (L): HA 4.730 4.730 4.618 0.112 RESID 28 (L): CA 52.820 52.820 54.254 -1.433 RESID 28 (L): CB 46.370 46.370 45.740 0.630 RESID 28 (L): H 8.830 8.830 8.967 -0.137 RESID 29 (S): N 120.620 120.620 114.480 6.140 RESID 29 (S): HA 5.030 5.030 4.818 0.212 RESID 29 (S): CA 57.890 57.890 56.840 1.050 RESID 29 (S): CB 64.270 64.270 65.264 -0.994 RESID 29 (S): H 8.940 8.940 8.629 0.311 RESID 30 (K): N 124.430 124.430 124.818 -0.388 RESID 30 (K): HA 3.870 3.870 4.012 -0.142 RESID 30 (K): CA 61.630 61.630 60.781 0.849 RESID 30 (K): CB 31.710 31.710 32.415 -0.705 RESID 30 (K): H 8.820 8.820 9.063 -0.243 RESID 31 (K): N 120.230 120.230 117.240 2.990 RESID 31 (K): HA 4.170 4.170 3.983 0.187 RESID 31 (K): CA 59.340 59.340 59.261 0.079 RESID 31 (K): CB 32.500 32.500 31.649 0.851 RESID 31 (K): H 8.730 8.730 8.302 0.428 RESID 32 (E): N 121.570 121.570 120.511 1.059 RESID 32 (E): HA 4.100 4.100 4.188 -0.088 RESID 32 (E): CA 58.040 58.040 58.309 -0.269 RESID 32 (E): CB 28.670 28.670 29.466 -0.796 RESID 32 (E): H 7.780 7.780 7.535 0.245 RESID 33 (L): N 121.620 121.620 120.608 1.012 RESID 33 (L): HA 4.000 4.000 4.008 -0.008 RESID 33 (L): CA 57.290 57.290 57.855 -0.565 RESID 33 (L): CB 40.500 40.500 41.990 -1.490 RESID 33 (L): H 8.910 8.910 7.709 1.201 RESID 34 (K): N 120.460 120.460 119.053 1.407 RESID 34 (K): HA 3.620 3.620 3.999 -0.379 RESID 34 (K): CA 60.940 60.940 59.605 1.335 RESID 34 (K): CB 31.410 31.410 32.218 -0.808 RESID 34 (K): H 8.440 8.440 8.533 -0.093 RESID 35 (E): N 117.190 117.190 119.414 -2.224 RESID 35 (E): HA 4.070 4.070 4.428 -0.358 RESID 35 (E): CA 59.270 59.270 58.840 0.430 RESID 35 (E): CB 29.030 29.030 29.795 -0.765 RESID 35 (E): H 7.200 7.200 7.613 -0.413 RESID 36 (L): N 122.760 122.760 118.268 4.492 RESID 36 (L): HA 3.760 3.760 4.161 -0.401 RESID 36 (L): CA 59.000 59.000 57.690 1.310 RESID 36 (L): CB 42.280 42.280 41.441 0.839 RESID 36 (L): H 8.310 8.310 7.775 0.535 RESID 37 (L): N 120.220 120.220 119.034 1.186 RESID 37 (L): HA 3.680 3.680 4.342 -0.662 RESID 37 (L): CA 58.320 58.320 57.431 0.889 RESID 37 (L): CB 41.520 41.520 42.584 -1.064 RESID 37 (L): H 8.820 8.820 8.386 0.434 RESID 38 (Q): N 113.470 113.470 116.993 -3.523 RESID 38 (Q): HA 3.760 3.760 4.173 -0.413 RESID 38 (Q): CA 59.000 59.000 58.143 0.857 RESID 38 (Q): CB 28.860 28.860 28.362 0.498 RESID 38 (Q): H 8.110 8.110 7.982 0.128 RESID 39 (T): N 109.960 109.960 113.263 -3.303 RESID 39 (T): HA 4.290 4.290 4.316 -0.026 RESID 39 (T): CA 64.560 64.560 64.001 0.559 RESID 39 (T): CB 69.750 69.750 69.355 0.395 RESID 39 (T): H 7.720 7.720 7.611 0.109 RESID 40 (E): N 118.420 118.420 119.141 -0.721 RESID 40 (E): HA 4.720 4.720 4.402 0.318 RESID 40 (E): CA 56.790 56.790 56.807 -0.017 RESID 40 (E): CB 30.200 30.200 32.135 -1.935 RESID 40 (E): H 9.020 9.020 7.904 1.116 RESID 41 (L): N 119.120 119.120 120.677 -1.557 RESID 41 (L): HA 5.130 5.130 4.595 0.535 RESID 41 (L): CA 53.160 53.160 53.594 -0.434 RESID 41 (L): CB 42.040 42.040 42.735 -0.695 RESID 41 (L): H 7.760 7.760 7.723 0.037 RESID 42 (S): N 112.960 112.960 116.194 -3.234 RESID 42 (S): HA 3.870 3.870 4.404 -0.534 RESID 42 (S): CA 61.630 61.630 57.874 3.756 RESID 42 (S): CB 62.790 62.790 61.904 0.886 RESID 42 (S): H 6.940 6.940 8.222 -1.282 RESID 43 (G): N 114.580 114.580 112.787 1.793 RESID 43 (G): CA 46.780 46.780 45.930 0.850 RESID 43 (G): H 9.250 9.250 8.828 0.422 RESID 44 (F): N 124.560 124.560 119.018 5.542 RESID 44 (F): HA 4.590 4.590 4.416 0.174 RESID 44 (F): CA 57.480 57.480 59.502 -2.022 RESID 44 (F): CB 35.950 35.950 38.361 -2.411 RESID 44 (F): H 8.320 8.320 7.546 0.774 RESID 45 (L): N 116.140 116.140 120.024 -3.884 RESID 45 (L): HA 4.170 4.170 4.027 0.143 RESID 45 (L): CA 57.370 57.370 57.756 -0.386 RESID 45 (L): CB 41.250 41.250 40.776 0.474 RESID 45 (L): H 8.650 8.650 8.141 0.509 RESID 46 (D): N 119.960 119.960 116.205 3.755 RESID 46 (D): HA 4.710 4.710 4.518 0.192 RESID 46 (D): CA 55.640 55.640 55.139 0.501 RESID 46 (D): CB 41.520 41.520 40.942 0.578 RESID 46 (D): H 7.730 7.730 7.741 -0.011 RESID 47 (A): N 124.260 124.260 121.621 2.639 RESID 47 (A): HA 4.620 4.620 4.568 0.052 RESID 47 (A): CA 50.510 50.510 51.768 -1.258 RESID 47 (A): CB 18.850 18.850 20.368 -1.518 RESID 47 (A): H 7.740 7.740 7.657 0.083 RESID 48 (Q): N 117.380 117.380 123.706 -6.326 RESID 48 (Q): HA 4.090 4.090 4.435 -0.345 RESID 48 (Q): CA 57.370 57.370 55.385 1.986 RESID 48 (Q): CB 30.470 30.470 29.478 0.992 RESID 48 (Q): H 7.650 7.650 8.536 -0.886 RESID 49 (K): N 121.400 121.400 123.001 -1.601 RESID 49 (K): HA 4.130 4.130 4.285 -0.155 RESID 49 (K): CA 56.240 56.240 56.560 -0.320 RESID 49 (K): CB 30.920 30.920 32.867 -1.947 RESID 49 (K): H 8.000 8.000 8.556 -0.556 RESID 50 (D): N 119.180 119.180 123.334 -4.154 RESID 50 (D): HA 4.660 4.660 4.783 -0.123 RESID 50 (D): CA 51.600 51.600 53.771 -2.171 RESID 50 (D): CB 39.860 39.860 39.530 0.330 RESID 50 (D): H 7.500 7.500 7.802 -0.302 RESID 51 (V): N 122.100 122.100 122.892 -0.792 RESID 51 (V): HA 3.860 3.860 3.621 0.239 RESID 51 (V): CA 64.750 64.750 66.399 -1.649 RESID 51 (V): CB 31.970 31.970 31.461 0.509 RESID 51 (V): H 7.670 7.670 8.668 -0.998 RESID 52 (D): N 119.490 119.490 120.175 -0.685 RESID 52 (D): HA 4.350 4.350 4.376 -0.026 RESID 52 (D): CA 57.160 57.160 57.565 -0.405 RESID 52 (D): CB 40.600 40.600 39.991 0.609 RESID 52 (D): H 8.130 8.130 8.424 -0.294 RESID 53 (A): N 122.220 122.220 122.112 0.108 RESID 53 (A): HA 4.020 4.020 4.259 -0.239 RESID 53 (A): CA 54.560 54.560 54.944 -0.384 RESID 53 (A): CB 18.740 18.740 18.781 -0.041 RESID 53 (A): H 7.540 7.540 7.799 -0.259 RESID 54 (V): N 118.080 118.080 118.651 -0.571 RESID 54 (V): HA 3.350 3.350 3.529 -0.179 RESID 54 (V): CA 66.580 66.580 66.622 -0.042 RESID 54 (V): CB 31.720 31.720 31.514 0.206 RESID 54 (V): H 7.310 7.310 8.307 -0.997 RESID 55 (D): N 119.630 119.630 119.530 0.100 RESID 55 (D): HA 4.280 4.280 4.471 -0.191 RESID 55 (D): CA 57.380 57.380 57.029 0.351 RESID 55 (D): CB 40.910 40.910 40.720 0.190 RESID 55 (D): H 8.530 8.530 8.724 -0.194 RESID 56 (K): N 118.060 118.060 119.980 -1.920 RESID 56 (K): HA 3.930 3.930 4.067 -0.137 RESID 56 (K): CA 59.820 59.820 59.479 0.341 RESID 56 (K): CB 32.500 32.500 32.660 -0.160 RESID 56 (K): H 7.950 7.950 7.479 0.471 RESID 57 (V): N 119.310 119.310 120.346 -1.036 RESID 57 (V): HA 3.720 3.720 3.842 -0.122 RESID 57 (V): CA 66.060 66.060 64.914 1.146 RESID 57 (V): CB 32.090 32.090 31.935 0.155 RESID 57 (V): H 7.280 7.280 7.884 -0.604 RESID 58 (M): N 115.980 115.980 119.309 -3.329 RESID 58 (M): HA 4.090 4.090 4.125 -0.035 RESID 58 (M): CA 57.370 57.370 58.862 -1.492 RESID 58 (M): CB 31.310 31.310 31.843 -0.533 RESID 58 (M): H 8.360 8.360 7.748 0.612 RESID 59 (K): N 118.900 118.900 117.002 1.898 RESID 59 (K): HA 4.070 4.070 4.145 -0.075 RESID 59 (K): CA 59.270 59.270 58.959 0.311 RESID 59 (K): CB 32.510 32.510 31.770 0.740 RESID 59 (K): H 8.620 8.620 7.612 1.008 RESID 60 (E): N 119.830 119.830 120.732 -0.902 RESID 60 (E): HA 4.070 4.070 4.266 -0.196 RESID 60 (E): CA 59.270 59.270 58.837 0.433 RESID 60 (E): CB 28.660 28.660 30.017 -1.357 RESID 60 (E): H 7.430 7.430 7.380 0.050 RESID 61 (L): N 116.920 116.920 119.658 -2.738 RESID 61 (L): HA 3.950 3.950 4.173 -0.224 RESID 61 (L): CA 57.270 57.270 57.352 -0.082 RESID 61 (L): CB 40.550 40.550 42.055 -1.505 RESID 61 (L): H 7.580 7.580 8.517 -0.937 RESID 62 (D): N 116.060 116.060 117.446 -1.386 RESID 62 (D): HA 4.460 4.460 4.408 0.052 RESID 62 (D): CA 56.160 56.160 56.925 -0.765 RESID 62 (D): CB 41.640 41.640 40.761 0.879 RESID 62 (D): H 7.610 7.610 7.942 -0.332 RESID 63 (E): N 118.870 118.870 115.925 2.945 RESID 63 (E): HA 4.100 4.100 4.379 -0.279 RESID 63 (E): CA 58.040 58.040 56.567 1.473 RESID 63 (E): CB 30.050 30.050 29.371 0.679 RESID 63 (E): H 8.120 8.120 7.660 0.460 RESID 64 (N): N 117.720 117.720 117.592 0.128 RESID 64 (N): HA 5.160 5.160 4.976 0.184 RESID 64 (N): CA 51.930 51.930 53.789 -1.859 RESID 64 (N): CB 38.650 38.650 41.181 -2.531 RESID 64 (N): H 7.720 7.720 7.847 -0.127 RESID 65 (G): N 107.110 107.110 109.761 -2.651 RESID 65 (G): CA 47.910 47.910 47.314 0.596 RESID 65 (G): H 7.750 7.750 7.980 -0.230 RESID 66 (D): N 115.600 115.600 118.290 -2.690 RESID 66 (D): HA 4.840 4.840 4.680 0.160 RESID 66 (D): CA 54.050 54.050 53.439 0.611 RESID 66 (D): CB 40.600 40.600 39.935 0.665 RESID 66 (D): H 8.320 8.320 7.709 0.611 RESID 67 (G): N 109.220 109.220 109.169 0.051 RESID 67 (G): CA 44.810 44.810 44.428 0.382 RESID 67 (G): H 8.260 8.260 8.230 0.030 RESID 68 (E): N 117.450 117.450 118.195 -0.745 RESID 68 (E): HA 5.250 5.250 5.265 -0.015 RESID 68 (E): CA 54.970 54.970 55.221 -0.251 RESID 68 (E): CB 33.920 33.920 33.436 0.484 RESID 68 (E): H 8.500 8.500 8.233 0.267 RESID 69 (V): N 115.390 115.390 114.251 1.139 RESID 69 (V): HA 4.970 4.970 4.599 0.371 RESID 69 (V): CA 59.130 59.130 59.831 -0.701 RESID 69 (V): CB 35.090 35.090 35.311 -0.221 RESID 69 (V): H 9.190 9.190 9.115 0.075 RESID 70 (D): N 120.970 120.970 117.752 3.218 RESID 70 (D): HA 5.570 5.570 5.137 0.433 RESID 70 (D): CA 51.040 51.040 52.636 -1.596 RESID 70 (D): CB 42.740 42.740 44.056 -1.315 RESID 70 (D): H 8.300 8.300 7.938 0.362 RESID 71 (F): N 119.360 119.360 119.428 -0.068 RESID 71 (F): HA 3.480 3.480 3.116 0.364 RESID 71 (F): CA 61.500 61.500 61.866 -0.366 RESID 71 (F): CB 40.600 40.600 39.737 0.863 RESID 71 (F): H 9.520 9.520 9.019 0.501 RESID 72 (Q): N 116.880 116.880 118.557 -1.677 RESID 72 (Q): HA 3.420 3.420 3.802 -0.382 RESID 72 (Q): CA 60.780 60.780 58.905 1.875 RESID 72 (Q): CB 28.980 28.980 28.440 0.540 RESID 72 (Q): H 8.180 8.180 8.136 0.044 RESID 73 (E): N 119.720 119.720 119.519 0.201 RESID 73 (E): HA 3.990 3.990 4.030 -0.040 RESID 73 (E): CA 59.190 59.190 58.822 0.367 RESID 73 (E): CB 30.470 30.470 29.443 1.027 RESID 73 (E): H 8.250 8.250 8.059 0.191 RESID 74 (Y): N 122.440 122.440 120.738 1.702 RESID 74 (Y): HA 4.340 4.340 4.148 0.192 RESID 74 (Y): CA 60.270 60.270 61.097 -0.827 RESID 74 (Y): CB 36.820 36.820 38.125 -1.305 RESID 74 (Y): H 8.250 8.250 8.121 0.129 RESID 75 (V): N 120.220 120.220 117.686 2.534 RESID 75 (V): HA 2.660 2.660 3.325 -0.665 RESID 75 (V): CA 66.980 66.980 65.876 1.104 RESID 75 (V): CB 30.480 30.480 31.504 -1.024 RESID 75 (V): H 8.010 8.010 7.546 0.464 RESID 76 (V): N 119.350 119.350 120.409 -1.059 RESID 76 (V): HA 3.350 3.350 3.680 -0.330 RESID 76 (V): CA 66.610 66.610 65.513 1.097 RESID 76 (V): CB 31.710 31.710 31.658 0.052 RESID 76 (V): H 7.540 7.540 7.891 -0.351 RESID 77 (L): N 121.420 121.420 120.059 1.361 RESID 77 (L): HA 4.180 4.180 3.809 0.371 RESID 77 (L): CA 58.260 58.260 58.501 -0.241 RESID 77 (L): CB 41.950 41.950 41.336 0.614 RESID 77 (L): H 7.760 7.760 8.512 -0.752 RESID 78 (V): N 119.530 119.530 113.053 6.477 RESID 78 (V): HA 3.440 3.440 3.736 -0.296 RESID 78 (V): CA 67.230 67.230 65.327 1.903 RESID 78 (V): CB 31.410 31.410 30.644 0.766 RESID 78 (V): H 8.370 8.370 7.219 1.151 RESID 79 (A): N 125.030 125.030 123.599 1.431 RESID 79 (A): HA 4.030 4.030 4.122 -0.092 RESID 79 (A): CA 56.070 56.070 54.148 1.922 RESID 79 (A): CB 18.020 18.020 18.434 -0.414 RESID 79 (A): H 9.070 9.070 7.728 1.342 RESID 80 (A): N 122.060 122.060 121.716 0.344 RESID 80 (A): HA 3.990 3.990 3.859 0.131 RESID 80 (A): CA 55.380 55.380 55.000 0.380 RESID 80 (A): CB 17.560 17.560 18.138 -0.578 RESID 80 (A): H 8.350 8.350 8.516 -0.166 RESID 81 (L): N 117.650 117.650 116.223 1.427 RESID 81 (L): HA 4.050 4.050 3.737 0.313 RESID 81 (L): CA 57.690 57.690 57.116 0.574 RESID 81 (L): CB 41.830 41.830 41.292 0.538 RESID 81 (L): H 8.060 8.060 7.379 0.681 RESID 82 (T): N 117.560 117.560 115.243 2.317 RESID 82 (T): HA 3.680 3.680 2.794 0.886 RESID 82 (T): CA 68.820 68.820 66.269 2.551 RESID 82 (T): CB 67.570 67.570 67.994 -0.424 RESID 82 (T): H 8.320 8.320 6.894 1.426 RESID 83 (V): N 121.390 121.390 116.743 4.647 RESID 83 (V): HA 3.090 3.090 3.598 -0.508 RESID 83 (V): CA 65.120 65.120 65.415 -0.295 RESID 83 (V): CB 30.880 30.880 30.987 -0.107 RESID 83 (V): H 8.000 8.000 7.515 0.485 RESID 84 (A): N 116.970 116.970 122.284 -5.314 RESID 84 (A): HA 4.580 4.580 4.012 0.568 RESID 84 (A): CA 53.640 53.640 54.770 -1.129 RESID 84 (A): CB 20.820 20.820 18.378 2.442 RESID 84 (A): H 7.100 7.100 7.613 -0.513 RESID 85 (C): N 112.170 112.170 114.833 -2.663 RESID 85 (C): HA 4.540 4.540 4.447 0.093 RESID 85 (C): CA 60.330 60.330 58.277 2.053 RESID 85 (C): CB 32.390 32.390 28.285 4.105 RESID 85 (C): H 7.360 7.360 7.622 -0.262 RESID 86 (N): N 118.980 118.980 120.721 -1.741 RESID 86 (N): HA 4.480 4.480 4.802 -0.322 RESID 86 (N): CA 54.750 54.750 56.520 -1.770 RESID 86 (N): CB 42.110 42.110 38.918 3.192 RESID 86 (N): H 8.440 8.440 8.595 -0.155 RESID 87 (N): N 124.820 124.820 119.487 5.333 RESID 87 (N): HA 4.350 4.350 4.200 0.149 RESID 87 (N): CA 56.490 56.490 55.359 1.131 RESID 87 (N): CB 38.330 38.330 37.674 0.656 RESID 87 (N): H 9.210 9.210 7.383 1.827 RESID 88 (F): N 120.560 120.560 120.654 -0.094 RESID 88 (F): HA 4.110 4.110 3.132 0.978 RESID 88 (F): CA 60.480 60.480 59.895 0.585 RESID 88 (F): CB 39.460 39.460 38.547 0.913 RESID 88 (F): H 8.690 8.690 7.526 1.164 RESID 89 (F): N 112.650 112.650 116.959 -4.309 RESID 89 (F): HA 3.760 3.760 4.190 -0.430 RESID 89 (F): CA 59.000 59.000 58.642 0.358 RESID 89 (F): CB 39.020 39.020 38.060 0.960 RESID 89 (F): H 7.440 7.440 7.793 -0.353 RESID 90 (W): N 118.650 118.650 117.695 0.955 RESID 90 (W): HA 4.590 4.590 4.517 0.073 RESID 90 (W): CA 56.300 56.300 54.983 1.317 RESID 90 (W): CB 31.450 31.450 27.145 4.305 RESID 90 (W): H 7.360 7.360 7.285 0.075 RESID 91 (E): N 121.410 121.410 120.416 0.994 RESID 91 (E): HA 4.350 4.350 4.122 0.228 RESID 91 (E): CA 56.490 56.490 56.667 -0.177 RESID 91 (E): CB 30.470 30.470 30.102 0.368 RESID 91 (E): H 7.820 7.820 7.974 -0.154 RESID 92 (N): N 120.680 120.680 120.314 0.366 RESID 92 (N): HA 4.730 4.730 4.701 0.029 RESID 92 (N): CA 52.820 52.820 53.793 -0.973 RESID 92 (N): CB 39.010 39.010 38.673 0.337 RESID 92 (N): H 8.590 8.590 8.559 0.031 N HA C CA CB H RESID 3 (E): -2.059 -0.001 ----- 1.217 -0.818 0.318 RESID 4 (L): 4.031 -0.063 ----- -0.034 0.774 0.919 RESID 5 (E): -0.789 -0.747 ----- 0.307 -0.551 -0.520 RESID 6 (T): 0.864 -0.058 ----- 0.873 0.284 0.636 RESID 7 (A): 1.050 0.135 ----- 0.582 -0.484 1.149 RESID 8 (M): -0.863 0.697 ----- -2.304 -3.006 0.535 RESID 9 (E): 1.640 0.061 ----- 1.073 -0.044 0.755 RESID 10 (T): 5.563 -0.019 ----- 2.045 -1.191 0.727 RESID 11 (L): 0.909 -0.163 ----- 2.619 1.223 0.539 RESID 12 (I): 3.110 -0.560 ----- 1.290 0.707 0.469 RESID 13 (N): 0.496 -0.141 ----- 0.137 0.241 0.082 RESID 14 (V): 3.325 -0.076 ----- 1.900 -0.650 1.480 RESID 15 (F): -0.134 -0.080 ----- 1.295 0.408 -0.441 RESID 16 (H): 1.498 0.902 ----- -2.192 -0.198 0.938 RESID 17 (A): -2.256 0.003 ----- 0.292 -0.920 1.060 RESID 18 (H): -2.584 -0.296 ----- 1.730 1.819 -0.115 RESID 19 (S): ----- -0.160 ----- 2.216 -2.306 ----- RESID 20 (G): -7.012 ----- ----- 0.019 ----- -0.386 RESID 21 (K): -0.647 -0.044 ----- 0.069 0.537 -0.438 RESID 22 (E): -0.587 0.217 ----- -1.170 1.098 -0.423 RESID 23 (G): 0.798 ----- ----- 0.885 ----- 0.348 RESID 24 (D): 3.210 -0.396 ----- 0.673 -1.625 0.262 RESID 25 (K): 4.903 -0.214 ----- 0.064 -0.841 -0.123 RESID 26 (Y): -0.150 0.424 ----- -0.225 -1.331 0.568 RESID 27 (K): 0.265 -0.013 ----- -0.422 0.369 0.544 RESID 28 (L): 3.330 0.112 ----- -1.433 0.630 -0.137 RESID 29 (S): 6.140 0.212 ----- 1.050 -0.994 0.311 RESID 30 (K): -0.388 -0.142 ----- 0.849 -0.705 -0.243 RESID 31 (K): 2.990 0.187 ----- 0.079 0.851 0.428 RESID 32 (E): 1.059 -0.088 ----- -0.269 -0.796 0.245 RESID 33 (L): 1.012 -0.008 ----- -0.565 -1.490 1.201 RESID 34 (K): 1.407 -0.379 ----- 1.335 -0.808 -0.093 RESID 35 (E): -2.224 -0.358 ----- 0.430 -0.765 -0.413 RESID 36 (L): 4.492 -0.401 ----- 1.310 0.839 0.535 RESID 37 (L): 1.186 -0.662 ----- 0.889 -1.064 0.434 RESID 38 (Q): -3.523 -0.413 ----- 0.857 0.498 0.128 RESID 39 (T): -3.303 -0.026 ----- 0.559 0.395 0.109 RESID 40 (E): -0.721 0.318 ----- -0.017 -1.935 1.116 RESID 41 (L): -1.557 0.535 ----- -0.434 -0.695 0.037 RESID 42 (S): -3.234 -0.534 ----- 3.756 0.886 -1.282 RESID 43 (G): 1.793 ----- ----- 0.850 ----- 0.422 RESID 44 (F): 5.542 0.174 ----- -2.022 -2.411 0.774 RESID 45 (L): -3.884 0.143 ----- -0.386 0.474 0.509 RESID 46 (D): 3.755 0.192 ----- 0.501 0.578 -0.011 RESID 47 (A): 2.639 0.052 ----- -1.258 -1.518 0.083 RESID 48 (Q): -6.326 -0.345 ----- 1.986 0.992 -0.886 RESID 49 (K): -1.601 -0.155 ----- -0.320 -1.947 -0.556 RESID 50 (D): -4.154 -0.123 ----- -2.171 0.330 -0.302 RESID 51 (V): -0.792 0.239 ----- -1.649 0.509 -0.998 RESID 52 (D): -0.685 -0.026 ----- -0.405 0.609 -0.294 RESID 53 (A): 0.108 -0.239 ----- -0.384 -0.041 -0.259 RESID 54 (V): -0.571 -0.179 ----- -0.042 0.206 -0.997 RESID 55 (D): 0.100 -0.191 ----- 0.351 0.190 -0.194 RESID 56 (K): -1.920 -0.137 ----- 0.341 -0.160 0.471 RESID 57 (V): -1.036 -0.122 ----- 1.146 0.155 -0.604 RESID 58 (M): -3.329 -0.035 ----- -1.492 -0.533 0.612 RESID 59 (K): 1.898 -0.075 ----- 0.311 0.740 1.008 RESID 60 (E): -0.902 -0.196 ----- 0.433 -1.357 0.050 RESID 61 (L): -2.738 -0.224 ----- -0.082 -1.505 -0.937 RESID 62 (D): -1.386 0.052 ----- -0.765 0.879 -0.332 RESID 63 (E): 2.945 -0.279 ----- 1.473 0.679 0.460 RESID 64 (N): 0.128 0.184 ----- -1.859 -2.531 -0.127 RESID 65 (G): -2.651 ----- ----- 0.596 ----- -0.230 RESID 66 (D): -2.690 0.160 ----- 0.611 0.665 0.611 RESID 67 (G): 0.051 ----- ----- 0.382 ----- 0.030 RESID 68 (E): -0.745 -0.015 ----- -0.251 0.484 0.267 RESID 69 (V): 1.139 0.371 ----- -0.701 -0.221 0.075 RESID 70 (D): 3.218 0.433 ----- -1.596 -1.315 0.362 RESID 71 (F): -0.068 0.364 ----- -0.366 0.863 0.501 RESID 72 (Q): -1.677 -0.382 ----- 1.875 0.540 0.044 RESID 73 (E): 0.201 -0.040 ----- 0.367 1.027 0.191 RESID 74 (Y): 1.702 0.192 ----- -0.827 -1.305 0.129 RESID 75 (V): 2.534 -0.665 ----- 1.104 -1.024 0.464 RESID 76 (V): -1.059 -0.330 ----- 1.097 0.052 -0.351 RESID 77 (L): 1.361 0.371 ----- -0.241 0.614 -0.752 RESID 78 (V): 6.477 -0.296 ----- 1.903 0.766 1.151 RESID 79 (A): 1.431 -0.092 ----- 1.922 -0.414 1.342 RESID 80 (A): 0.344 0.131 ----- 0.380 -0.578 -0.166 RESID 81 (L): 1.427 0.313 ----- 0.574 0.538 0.681 RESID 82 (T): 2.317 0.886 ----- 2.551 -0.424 1.426 RESID 83 (V): 4.647 -0.508 ----- -0.295 -0.107 0.485 RESID 84 (A): -5.314 0.568 ----- -1.129 2.442 -0.513 RESID 85 (C): -2.663 0.093 ----- 2.053 4.105 -0.262 RESID 86 (N): -1.741 -0.322 ----- -1.770 3.192 -0.155 RESID 87 (N): 5.333 0.149 ----- 1.131 0.656 1.827 RESID 88 (F): -0.094 0.978 ----- 0.585 0.913 1.164 RESID 89 (F): -4.309 -0.430 ----- 0.358 0.960 -0.353 RESID 90 (W): 0.955 0.073 ----- 1.317 4.305 0.075 RESID 91 (E): 0.994 0.228 ----- -0.177 0.368 -0.154 RESID 92 (N): 0.366 0.029 ----- -0.973 0.337 0.031 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 90 Average Difference: -0.261 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 96 Average Difference: -0.003 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 91 Average Difference: -0.295 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 86 Average Difference: -0.005 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 90 Average Difference: -0.201 +/- 0.618 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.202 2.498 RESID 2 (S): HA 4.680 4.680 4.418 0.262 RESID 2 (S): CA 57.280 57.280 57.992 -0.712 RESID 2 (S): CB 65.190 65.190 64.649 0.541 RESID 2 (S): H 9.250 9.250 8.247 1.003 RESID 3 (E): N 122.910 122.910 121.834 1.076 RESID 3 (E): HA 4.110 4.110 4.043 0.067 RESID 3 (E): CA 60.480 60.480 59.421 1.059 RESID 3 (E): CB 29.010 29.010 29.676 -0.666 RESID 3 (E): H 9.250 9.250 8.779 0.471 RESID 4 (L): N 121.150 121.150 116.827 4.323 RESID 4 (L): HA 4.050 4.050 4.175 -0.125 RESID 4 (L): CA 57.690 57.690 57.546 0.144 RESID 4 (L): CB 42.150 42.150 40.962 1.188 RESID 4 (L): H 8.940 8.940 7.888 1.052 RESID 5 (E): N 118.630 118.630 119.935 -1.305 RESID 5 (E): HA 3.240 3.240 4.049 -0.809 RESID 5 (E): CA 59.710 59.710 59.077 0.633 RESID 5 (E): CB 28.970 28.970 28.960 0.010 RESID 5 (E): H 7.840 7.840 8.483 -0.643 RESID 6 (T): N 116.040 116.040 115.003 1.037 RESID 6 (T): HA 4.000 4.000 4.081 -0.081 RESID 6 (T): CA 66.620 66.620 65.455 1.165 RESID 6 (T): CB 68.650 68.650 68.186 0.464 RESID 6 (T): H 8.430 8.430 7.807 0.623 RESID 7 (A): N 125.730 125.730 125.075 0.655 RESID 7 (A): HA 4.270 4.270 4.062 0.208 RESID 7 (A): CA 55.590 55.590 55.089 0.501 RESID 7 (A): CB 18.150 18.150 18.368 -0.218 RESID 7 (A): H 8.290 8.290 7.300 0.990 RESID 8 (M): N 115.120 115.120 116.115 -0.995 RESID 8 (M): HA 4.870 4.870 4.157 0.713 RESID 8 (M): CA 56.540 56.540 58.917 -2.377 RESID 8 (M): CB 28.950 28.950 31.992 -3.042 RESID 8 (M): H 8.100 8.100 7.546 0.554 RESID 9 (E): N 120.560 120.560 118.727 1.833 RESID 9 (E): HA 4.110 4.110 4.014 0.096 RESID 9 (E): CA 60.480 60.480 59.490 0.990 RESID 9 (E): CB 28.840 28.840 28.993 -0.153 RESID 9 (E): H 8.710 8.710 8.010 0.700 RESID 10 (T): N 118.800 118.800 113.410 5.390 RESID 10 (T): HA 4.120 4.120 4.176 -0.056 RESID 10 (T): CA 67.230 67.230 65.298 1.932 RESID 10 (T): CB 67.570 67.570 68.645 -1.075 RESID 10 (T): H 8.470 8.470 7.776 0.694 RESID 11 (L): N 121.860 121.860 120.801 1.059 RESID 11 (L): HA 4.110 4.110 4.280 -0.170 RESID 11 (L): CA 60.480 60.480 58.008 2.472 RESID 11 (L): CB 41.940 41.940 40.869 1.071 RESID 11 (L): H 8.340 8.340 7.714 0.626 RESID 12 (I): N 121.270 121.270 118.079 3.191 RESID 12 (I): HA 3.550 3.550 4.172 -0.622 RESID 12 (I): CA 66.160 66.160 64.545 1.615 RESID 12 (I): CB 38.400 38.400 37.844 0.556 RESID 12 (I): H 8.480 8.480 7.781 0.699 RESID 13 (N): N 120.510 120.510 120.310 0.200 RESID 13 (N): HA 4.350 4.350 4.489 -0.139 RESID 13 (N): CA 56.490 56.490 56.333 0.157 RESID 13 (N): CB 37.940 37.940 37.765 0.175 RESID 13 (N): H 8.690 8.690 8.514 0.176 RESID 14 (V): N 121.990 121.990 118.174 3.816 RESID 14 (V): HA 3.870 3.870 3.961 -0.091 RESID 14 (V): CA 66.550 66.550 64.832 1.718 RESID 14 (V): CB 31.710 31.710 32.628 -0.918 RESID 14 (V): H 8.880 8.880 7.441 1.439 RESID 15 (F): N 120.470 120.470 120.062 0.408 RESID 15 (F): HA 3.570 3.570 3.738 -0.168 RESID 15 (F): CA 62.480 62.480 61.036 1.444 RESID 15 (F): CB 39.500 39.500 39.175 0.325 RESID 15 (F): H 7.480 7.480 7.807 -0.327 RESID 16 (H): N 118.280 118.280 117.622 0.658 RESID 16 (H): HA 5.250 5.250 4.332 0.918 RESID 16 (H): CA 54.970 54.970 57.731 -2.761 RESID 16 (H): CB 30.130 30.130 29.956 0.173 RESID 16 (H): H 9.270 9.270 8.407 0.863 RESID 17 (A): N 121.080 121.080 122.549 -1.469 RESID 17 (A): HA 3.840 3.840 3.958 -0.118 RESID 17 (A): CA 54.440 54.440 54.582 -0.142 RESID 17 (A): CB 17.600 17.600 18.593 -0.993 RESID 17 (A): H 8.160 8.160 7.524 0.636 RESID 18 (H): N 112.570 112.570 113.653 -1.083 RESID 18 (H): HA 4.350 4.350 4.508 -0.158 RESID 18 (H): CA 56.490 56.490 55.912 0.578 RESID 18 (H): CB 30.990 30.990 30.584 0.406 RESID 18 (H): H 7.410 7.410 7.580 -0.170 RESID 19 (S): HA 4.110 4.110 3.946 0.164 RESID 19 (S): CA 60.480 60.480 59.293 1.187 RESID 19 (S): CB 61.800 61.800 61.864 -0.064 RESID 20 (G): N 106.720 106.720 112.805 -6.085 RESID 20 (G): CA 45.240 45.240 45.406 -0.166 RESID 20 (G): H 8.260 8.260 7.877 0.383 RESID 21 (K): N 120.240 120.240 121.295 -1.055 RESID 21 (K): HA 3.990 3.990 3.984 0.006 RESID 21 (K): CA 58.460 58.460 58.358 0.102 RESID 21 (K): CB 32.500 32.500 32.164 0.336 RESID 21 (K): H 7.640 7.640 7.655 -0.015 RESID 22 (E): N 117.060 117.060 116.484 0.576 RESID 22 (E): HA 4.430 4.430 4.217 0.213 RESID 22 (E): CA 55.380 55.380 56.734 -1.354 RESID 22 (E): CB 31.040 31.040 29.930 1.109 RESID 22 (E): H 7.840 7.840 8.044 -0.204 RESID 23 (G): N 107.770 107.770 106.836 0.934 RESID 23 (G): CA 45.830 45.830 44.818 1.012 RESID 23 (G): H 8.100 8.100 7.517 0.583 RESID 24 (D): N 122.990 122.990 121.496 1.494 RESID 24 (D): HA 4.580 4.580 4.920 -0.340 RESID 24 (D): CA 53.610 53.610 53.037 0.573 RESID 24 (D): CB 42.360 42.360 42.042 0.318 RESID 24 (D): H 8.190 8.190 8.098 0.092 RESID 25 (K): N 124.920 124.920 119.996 4.924 RESID 25 (K): HA 4.090 4.090 4.168 -0.078 RESID 25 (K): CA 57.370 57.370 57.195 0.175 RESID 25 (K): CB 32.010 32.010 32.875 -0.865 RESID 25 (K): H 8.440 8.440 8.502 -0.062 RESID 26 (Y): N 117.220 117.220 116.355 0.865 RESID 26 (Y): HA 5.120 5.120 4.668 0.452 RESID 26 (Y): CA 57.380 57.380 57.534 -0.154 RESID 26 (Y): CB 37.700 37.700 38.557 -0.857 RESID 26 (Y): H 8.490 8.490 8.027 0.463 RESID 27 (K): N 118.300 118.300 118.059 0.241 RESID 27 (K): HA 5.490 5.490 5.545 -0.055 RESID 27 (K): CA 53.820 53.820 54.303 -0.483 RESID 27 (K): CB 37.460 37.460 37.125 0.335 RESID 27 (K): H 7.870 7.870 7.307 0.563 RESID 28 (L): N 121.380 121.380 118.185 3.195 RESID 28 (L): HA 4.730 4.730 4.576 0.154 RESID 28 (L): CA 52.820 52.820 54.254 -1.433 RESID 28 (L): CB 46.370 46.370 45.819 0.550 RESID 28 (L): H 8.830 8.830 8.849 -0.019 RESID 29 (S): N 120.620 120.620 114.847 5.773 RESID 29 (S): HA 5.030 5.030 5.122 -0.092 RESID 29 (S): CA 57.890 57.890 57.178 0.712 RESID 29 (S): CB 64.270 64.270 65.191 -0.921 RESID 29 (S): H 8.940 8.940 8.476 0.464 RESID 30 (K): N 124.430 124.430 124.283 0.147 RESID 30 (K): HA 3.870 3.870 4.019 -0.149 RESID 30 (K): CA 61.630 61.630 60.348 1.282 RESID 30 (K): CB 31.710 31.710 32.635 -0.925 RESID 30 (K): H 8.820 8.820 8.152 0.668 RESID 31 (K): N 120.230 120.230 118.398 1.832 RESID 31 (K): HA 4.170 4.170 3.978 0.192 RESID 31 (K): CA 59.340 59.340 59.152 0.188 RESID 31 (K): CB 32.500 32.500 31.969 0.531 RESID 31 (K): H 8.730 8.730 7.492 1.238 RESID 32 (E): N 121.570 121.570 119.792 1.778 RESID 32 (E): HA 4.100 4.100 4.151 -0.051 RESID 32 (E): CA 58.040 58.040 58.823 -0.783 RESID 32 (E): CB 28.670 28.670 29.343 -0.673 RESID 32 (E): H 7.780 7.780 7.943 -0.163 RESID 33 (L): N 121.620 121.620 119.777 1.843 RESID 33 (L): HA 4.000 4.000 3.997 0.003 RESID 33 (L): CA 57.290 57.290 57.428 -0.138 RESID 33 (L): CB 40.500 40.500 41.839 -1.339 RESID 33 (L): H 8.910 8.910 7.303 1.607 RESID 34 (K): N 120.460 120.460 119.346 1.114 RESID 34 (K): HA 3.620 3.620 4.011 -0.391 RESID 34 (K): CA 60.940 60.940 59.654 1.286 RESID 34 (K): CB 31.410 31.410 32.228 -0.818 RESID 34 (K): H 8.440 8.440 8.485 -0.045 RESID 35 (E): N 117.190 117.190 119.178 -1.988 RESID 35 (E): HA 4.070 4.070 4.438 -0.368 RESID 35 (E): CA 59.270 59.270 59.000 0.270 RESID 35 (E): CB 29.030 29.030 29.764 -0.734 RESID 35 (E): H 7.200 7.200 7.625 -0.425 RESID 36 (L): N 122.760 122.760 117.297 5.463 RESID 36 (L): HA 3.760 3.760 4.309 -0.549 RESID 36 (L): CA 59.000 59.000 57.597 1.403 RESID 36 (L): CB 42.280 42.280 41.488 0.792 RESID 36 (L): H 8.310 8.310 7.476 0.834 RESID 37 (L): N 120.220 120.220 118.888 1.332 RESID 37 (L): HA 3.680 3.680 4.309 -0.629 RESID 37 (L): CA 58.320 58.320 57.431 0.889 RESID 37 (L): CB 41.520 41.520 42.696 -1.176 RESID 37 (L): H 8.820 8.820 8.352 0.468 RESID 38 (Q): N 113.470 113.470 117.100 -3.630 RESID 38 (Q): HA 3.760 3.760 4.231 -0.471 RESID 38 (Q): CA 59.000 59.000 58.100 0.900 RESID 38 (Q): CB 28.860 28.860 28.616 0.244 RESID 38 (Q): H 8.110 8.110 7.980 0.130 RESID 39 (T): N 109.960 109.960 111.900 -1.940 RESID 39 (T): HA 4.290 4.290 4.406 -0.116 RESID 39 (T): CA 64.560 64.560 62.812 1.748 RESID 39 (T): CB 69.750 69.750 69.321 0.429 RESID 39 (T): H 7.720 7.720 7.706 0.014 RESID 40 (E): N 118.420 118.420 120.071 -1.651 RESID 40 (E): HA 4.720 4.720 4.402 0.318 RESID 40 (E): CA 56.790 56.790 57.261 -0.471 RESID 40 (E): CB 30.200 30.200 31.831 -1.631 RESID 40 (E): H 9.020 9.020 8.187 0.833 RESID 41 (L): N 119.120 119.120 118.563 0.557 RESID 41 (L): HA 5.130 5.130 4.588 0.542 RESID 41 (L): CA 53.160 53.160 55.130 -1.970 RESID 41 (L): CB 42.040 42.040 43.915 -1.875 RESID 41 (L): H 7.760 7.760 7.607 0.153 RESID 42 (S): N 112.960 112.960 118.650 -5.690 RESID 42 (S): HA 3.870 3.870 4.153 -0.283 RESID 42 (S): CA 61.630 61.630 59.567 2.063 RESID 42 (S): CB 62.790 62.790 63.095 -0.305 RESID 42 (S): H 6.940 6.940 8.242 -1.302 RESID 43 (G): N 114.580 114.580 110.528 4.052 RESID 43 (G): CA 46.780 46.780 45.786 0.994 RESID 43 (G): H 9.250 9.250 8.401 0.849 RESID 44 (F): N 124.560 124.560 118.942 5.618 RESID 44 (F): HA 4.590 4.590 4.464 0.126 RESID 44 (F): CA 57.480 57.480 59.288 -1.808 RESID 44 (F): CB 35.950 35.950 37.815 -1.865 RESID 44 (F): H 8.320 8.320 6.310 2.010 RESID 45 (L): N 116.140 116.140 120.177 -4.037 RESID 45 (L): HA 4.170 4.170 4.036 0.134 RESID 45 (L): CA 57.370 57.370 57.540 -0.170 RESID 45 (L): CB 41.250 41.250 40.907 0.343 RESID 45 (L): H 8.650 8.650 7.967 0.683 RESID 46 (D): N 119.960 119.960 116.651 3.309 RESID 46 (D): HA 4.710 4.710 4.543 0.167 RESID 46 (D): CA 55.640 55.640 54.080 1.560 RESID 46 (D): CB 41.520 41.520 41.790 -0.270 RESID 46 (D): H 7.730 7.730 7.623 0.107 RESID 47 (A): N 124.260 124.260 122.135 2.125 RESID 47 (A): HA 4.620 4.620 4.597 0.023 RESID 47 (A): CA 50.510 50.510 52.181 -1.671 RESID 47 (A): CB 18.850 18.850 20.198 -1.348 RESID 47 (A): H 7.740 7.740 7.778 -0.038 RESID 48 (Q): N 117.380 117.380 124.131 -6.751 RESID 48 (Q): HA 4.090 4.090 4.410 -0.320 RESID 48 (Q): CA 57.370 57.370 55.256 2.114 RESID 48 (Q): CB 30.470 30.470 29.880 0.591 RESID 48 (Q): H 7.650 7.650 8.340 -0.690 RESID 49 (K): N 121.400 121.400 122.557 -1.157 RESID 49 (K): HA 4.130 4.130 4.210 -0.080 RESID 49 (K): CA 56.240 56.240 56.338 -0.098 RESID 49 (K): CB 30.920 30.920 33.036 -2.116 RESID 49 (K): H 8.000 8.000 8.525 -0.525 RESID 50 (D): N 119.180 119.180 123.236 -4.056 RESID 50 (D): HA 4.660 4.660 4.911 -0.251 RESID 50 (D): CA 51.600 51.600 53.533 -1.933 RESID 50 (D): CB 39.860 39.860 39.735 0.125 RESID 50 (D): H 7.500 7.500 7.768 -0.268 RESID 51 (V): N 122.100 122.100 124.052 -1.952 RESID 51 (V): HA 3.860 3.860 3.645 0.215 RESID 51 (V): CA 64.750 64.750 66.403 -1.653 RESID 51 (V): CB 31.970 31.970 31.541 0.429 RESID 51 (V): H 7.670 7.670 8.259 -0.589 RESID 52 (D): N 119.490 119.490 119.741 -0.251 RESID 52 (D): HA 4.350 4.350 4.343 0.007 RESID 52 (D): CA 57.160 57.160 57.620 -0.460 RESID 52 (D): CB 40.600 40.600 39.871 0.729 RESID 52 (D): H 8.130 8.130 8.524 -0.394 RESID 53 (A): N 122.220 122.220 122.037 0.183 RESID 53 (A): HA 4.020 4.020 4.280 -0.260 RESID 53 (A): CA 54.560 54.560 54.916 -0.356 RESID 53 (A): CB 18.740 18.740 18.764 -0.024 RESID 53 (A): H 7.540 7.540 7.741 -0.201 RESID 54 (V): N 118.080 118.080 119.075 -0.995 RESID 54 (V): HA 3.350 3.350 3.586 -0.236 RESID 54 (V): CA 66.580 66.580 66.866 -0.286 RESID 54 (V): CB 31.720 31.720 30.893 0.827 RESID 54 (V): H 7.310 7.310 8.587 -1.277 RESID 55 (D): N 119.630 119.630 119.628 0.002 RESID 55 (D): HA 4.280 4.280 4.461 -0.181 RESID 55 (D): CA 57.380 57.380 57.251 0.130 RESID 55 (D): CB 40.910 40.910 40.754 0.156 RESID 55 (D): H 8.530 8.530 8.760 -0.230 RESID 56 (K): N 118.060 118.060 119.780 -1.720 RESID 56 (K): HA 3.930 3.930 4.129 -0.199 RESID 56 (K): CA 59.820 59.820 59.336 0.484 RESID 56 (K): CB 32.500 32.500 32.722 -0.222 RESID 56 (K): H 7.950 7.950 7.452 0.498 RESID 57 (V): N 119.310 119.310 122.159 -2.849 RESID 57 (V): HA 3.720 3.720 3.953 -0.233 RESID 57 (V): CA 66.060 66.060 64.607 1.453 RESID 57 (V): CB 32.090 32.090 31.716 0.374 RESID 57 (V): H 7.280 7.280 8.300 -1.020 RESID 58 (M): N 115.980 115.980 119.209 -3.229 RESID 58 (M): HA 4.090 4.090 4.084 0.006 RESID 58 (M): CA 57.370 57.370 58.932 -1.562 RESID 58 (M): CB 31.310 31.310 31.789 -0.479 RESID 58 (M): H 8.360 8.360 8.253 0.107 RESID 59 (K): N 118.900 118.900 117.591 1.309 RESID 59 (K): HA 4.070 4.070 4.031 0.039 RESID 59 (K): CA 59.270 59.270 59.285 -0.015 RESID 59 (K): CB 32.510 32.510 31.828 0.682 RESID 59 (K): H 8.620 8.620 7.803 0.817 RESID 60 (E): N 119.830 119.830 120.952 -1.122 RESID 60 (E): HA 4.070 4.070 4.094 -0.024 RESID 60 (E): CA 59.270 59.270 59.001 0.269 RESID 60 (E): CB 28.660 28.660 30.008 -1.348 RESID 60 (E): H 7.430 7.430 7.547 -0.117 RESID 61 (L): N 116.920 116.920 121.085 -4.165 RESID 61 (L): HA 3.950 3.950 4.073 -0.123 RESID 61 (L): CA 57.270 57.270 57.662 -0.392 RESID 61 (L): CB 40.550 40.550 41.405 -0.855 RESID 61 (L): H 7.580 7.580 8.387 -0.807 RESID 62 (D): N 116.060 116.060 117.956 -1.896 RESID 62 (D): HA 4.460 4.460 4.350 0.110 RESID 62 (D): CA 56.160 56.160 57.323 -1.163 RESID 62 (D): CB 41.640 41.640 41.041 0.599 RESID 62 (D): H 7.610 7.610 7.935 -0.325 RESID 63 (E): N 118.870 118.870 113.952 4.918 RESID 63 (E): HA 4.100 4.100 4.281 -0.181 RESID 63 (E): CA 58.040 58.040 57.823 0.217 RESID 63 (E): CB 30.050 30.050 30.115 -0.065 RESID 63 (E): H 8.120 8.120 7.519 0.601 RESID 64 (N): N 117.720 117.720 118.394 -0.674 RESID 64 (N): HA 5.160 5.160 4.837 0.323 RESID 64 (N): CA 51.930 51.930 54.222 -2.292 RESID 64 (N): CB 38.650 38.650 38.729 -0.079 RESID 64 (N): H 7.720 7.720 8.579 -0.859 RESID 65 (G): N 107.110 107.110 110.274 -3.164 RESID 65 (G): CA 47.910 47.910 47.075 0.835 RESID 65 (G): H 7.750 7.750 8.605 -0.855 RESID 66 (D): N 115.600 115.600 121.074 -5.474 RESID 66 (D): HA 4.840 4.840 4.670 0.170 RESID 66 (D): CA 54.050 54.050 54.579 -0.529 RESID 66 (D): CB 40.600 40.600 40.789 -0.189 RESID 66 (D): H 8.320 8.320 7.907 0.413 RESID 67 (G): N 109.220 109.220 108.731 0.489 RESID 67 (G): CA 44.810 44.810 45.003 -0.193 RESID 67 (G): H 8.260 8.260 7.522 0.738 RESID 68 (E): N 117.450 117.450 119.112 -1.662 RESID 68 (E): HA 5.250 5.250 5.286 -0.036 RESID 68 (E): CA 54.970 54.970 55.797 -0.827 RESID 68 (E): CB 33.920 33.920 32.206 1.714 RESID 68 (E): H 8.500 8.500 8.427 0.073 RESID 69 (V): N 115.390 115.390 117.420 -2.030 RESID 69 (V): HA 4.970 4.970 4.761 0.209 RESID 69 (V): CA 59.130 59.130 59.562 -0.432 RESID 69 (V): CB 35.090 35.090 35.426 -0.336 RESID 69 (V): H 9.190 9.190 9.043 0.147 RESID 70 (D): N 120.970 120.970 116.488 4.482 RESID 70 (D): HA 5.570 5.570 5.338 0.232 RESID 70 (D): CA 51.040 51.040 52.708 -1.668 RESID 70 (D): CB 42.740 42.740 43.674 -0.934 RESID 70 (D): H 8.300 8.300 8.199 0.101 RESID 71 (F): N 119.360 119.360 119.514 -0.154 RESID 71 (F): HA 3.480 3.480 3.135 0.345 RESID 71 (F): CA 61.500 61.500 62.116 -0.616 RESID 71 (F): CB 40.600 40.600 39.627 0.973 RESID 71 (F): H 9.520 9.520 9.110 0.410 RESID 72 (Q): N 116.880 116.880 118.128 -1.248 RESID 72 (Q): HA 3.420 3.420 3.843 -0.423 RESID 72 (Q): CA 60.780 60.780 59.503 1.277 RESID 72 (Q): CB 28.980 28.980 28.472 0.508 RESID 72 (Q): H 8.180 8.180 9.388 -1.208 RESID 73 (E): N 119.720 119.720 118.946 0.774 RESID 73 (E): HA 3.990 3.990 4.026 -0.036 RESID 73 (E): CA 59.190 59.190 58.426 0.764 RESID 73 (E): CB 30.470 30.470 28.972 1.498 RESID 73 (E): H 8.250 8.250 7.693 0.557 RESID 74 (Y): N 122.440 122.440 122.016 0.424 RESID 74 (Y): HA 4.340 4.340 4.084 0.256 RESID 74 (Y): CA 60.270 60.270 61.061 -0.791 RESID 74 (Y): CB 36.820 36.820 37.997 -1.177 RESID 74 (Y): H 8.250 8.250 8.497 -0.247 RESID 75 (V): N 120.220 120.220 117.797 2.423 RESID 75 (V): HA 2.660 2.660 3.281 -0.621 RESID 75 (V): CA 66.980 66.980 65.862 1.118 RESID 75 (V): CB 30.480 30.480 31.477 -0.997 RESID 75 (V): H 8.010 8.010 7.776 0.234 RESID 76 (V): N 119.350 119.350 120.499 -1.149 RESID 76 (V): HA 3.350 3.350 3.693 -0.343 RESID 76 (V): CA 66.610 66.610 65.430 1.180 RESID 76 (V): CB 31.710 31.710 32.012 -0.302 RESID 76 (V): H 7.540 7.540 7.809 -0.269 RESID 77 (L): N 121.420 121.420 120.865 0.555 RESID 77 (L): HA 4.180 4.180 3.897 0.283 RESID 77 (L): CA 58.260 58.260 58.376 -0.116 RESID 77 (L): CB 41.950 41.950 41.432 0.518 RESID 77 (L): H 7.760 7.760 8.314 -0.554 RESID 78 (V): N 119.530 119.530 114.567 4.963 RESID 78 (V): HA 3.440 3.440 3.749 -0.309 RESID 78 (V): CA 67.230 67.230 65.527 1.703 RESID 78 (V): CB 31.410 31.410 30.804 0.606 RESID 78 (V): H 8.370 8.370 7.172 1.198 RESID 79 (A): N 125.030 125.030 123.315 1.715 RESID 79 (A): HA 4.030 4.030 4.102 -0.072 RESID 79 (A): CA 56.070 56.070 54.219 1.851 RESID 79 (A): CB 18.020 18.020 18.557 -0.537 RESID 79 (A): H 9.070 9.070 7.142 1.928 RESID 80 (A): N 122.060 122.060 121.556 0.504 RESID 80 (A): HA 3.990 3.990 3.876 0.114 RESID 80 (A): CA 55.380 55.380 55.014 0.366 RESID 80 (A): CB 17.560 17.560 18.151 -0.591 RESID 80 (A): H 8.350 8.350 8.513 -0.163 RESID 81 (L): N 117.650 117.650 114.376 3.274 RESID 81 (L): HA 4.050 4.050 3.667 0.383 RESID 81 (L): CA 57.690 57.690 56.557 1.133 RESID 81 (L): CB 41.830 41.830 40.292 1.538 RESID 81 (L): H 8.060 8.060 7.310 0.750 RESID 82 (T): N 117.560 117.560 115.876 1.684 RESID 82 (T): HA 3.680 3.680 4.245 -0.565 RESID 82 (T): CA 68.820 68.820 66.659 2.161 RESID 82 (T): CB 67.570 67.570 68.683 -1.113 RESID 82 (T): H 8.320 8.320 7.612 0.708 RESID 83 (V): N 121.390 121.390 118.273 3.117 RESID 83 (V): HA 3.090 3.090 3.633 -0.543 RESID 83 (V): CA 65.120 65.120 65.666 -0.546 RESID 83 (V): CB 30.880 30.880 30.355 0.525 RESID 83 (V): H 8.000 8.000 7.912 0.088 RESID 84 (A): N 116.970 116.970 122.820 -5.850 RESID 84 (A): HA 4.580 4.580 4.031 0.549 RESID 84 (A): CA 53.640 53.640 54.917 -1.277 RESID 84 (A): CB 20.820 20.820 18.564 2.256 RESID 84 (A): H 7.100 7.100 7.482 -0.382 RESID 85 (C): N 112.170 112.170 113.867 -1.697 RESID 85 (C): HA 4.540 4.540 4.412 0.128 RESID 85 (C): CA 60.330 60.330 59.611 0.719 RESID 85 (C): CB 32.390 32.390 27.905 4.484 RESID 85 (C): H 7.360 7.360 7.839 -0.479 RESID 86 (N): N 118.980 118.980 120.703 -1.723 RESID 86 (N): HA 4.480 4.480 4.858 -0.378 RESID 86 (N): CA 54.750 54.750 54.363 0.387 RESID 86 (N): CB 42.110 42.110 38.583 3.527 RESID 86 (N): H 8.440 8.440 8.100 0.340 RESID 87 (N): N 124.820 124.820 120.604 4.216 RESID 87 (N): HA 4.350 4.350 4.288 0.062 RESID 87 (N): CA 56.490 56.490 55.211 1.279 RESID 87 (N): CB 38.330 38.330 37.654 0.676 RESID 87 (N): H 9.210 9.210 7.550 1.660 RESID 88 (F): N 120.560 120.560 120.828 -0.268 RESID 88 (F): HA 4.110 4.110 2.959 1.151 RESID 88 (F): CA 60.480 60.480 60.411 0.069 RESID 88 (F): CB 39.460 39.460 38.458 1.002 RESID 88 (F): H 8.690 8.690 7.213 1.477 RESID 89 (F): N 112.650 112.650 115.710 -3.060 RESID 89 (F): HA 3.760 3.760 4.372 -0.612 RESID 89 (F): CA 59.000 59.000 58.739 0.261 RESID 89 (F): CB 39.020 39.020 37.770 1.250 RESID 89 (F): H 7.440 7.440 7.692 -0.252 RESID 90 (W): N 118.650 118.650 117.157 1.493 RESID 90 (W): HA 4.590 4.590 4.468 0.122 RESID 90 (W): CA 56.300 56.300 55.554 0.745 RESID 90 (W): CB 31.450 31.450 27.398 4.052 RESID 90 (W): H 7.360 7.360 7.351 0.009 RESID 91 (E): N 121.410 121.410 120.328 1.082 RESID 91 (E): HA 4.350 4.350 4.404 -0.054 RESID 91 (E): CA 56.490 56.490 55.354 1.136 RESID 91 (E): CB 30.470 30.470 30.380 0.090 RESID 91 (E): H 7.820 7.820 7.838 -0.018 RESID 92 (N): N 120.680 120.680 118.699 1.981 RESID 92 (N): HA 4.730 4.730 4.722 0.008 RESID 92 (N): CA 52.820 52.820 54.251 -1.431 RESID 92 (N): CB 39.010 39.010 38.877 0.133 RESID 92 (N): H 8.590 8.590 8.414 0.176 N HA C CA CB H RESID 3 (E): 1.076 0.067 ----- 1.059 -0.666 0.471 RESID 4 (L): 4.323 -0.125 ----- 0.144 1.188 1.052 RESID 5 (E): -1.305 -0.809 ----- 0.633 0.010 -0.643 RESID 6 (T): 1.037 -0.081 ----- 1.165 0.464 0.623 RESID 7 (A): 0.655 0.208 ----- 0.501 -0.218 0.990 RESID 8 (M): -0.995 0.713 ----- -2.377 -3.042 0.554 RESID 9 (E): 1.833 0.096 ----- 0.990 -0.153 0.700 RESID 10 (T): 5.390 -0.056 ----- 1.932 -1.075 0.694 RESID 11 (L): 1.059 -0.170 ----- 2.472 1.071 0.626 RESID 12 (I): 3.191 -0.622 ----- 1.615 0.556 0.699 RESID 13 (N): 0.200 -0.139 ----- 0.157 0.175 0.176 RESID 14 (V): 3.816 -0.091 ----- 1.718 -0.918 1.439 RESID 15 (F): 0.408 -0.168 ----- 1.444 0.325 -0.327 RESID 16 (H): 0.658 0.918 ----- -2.761 0.173 0.863 RESID 17 (A): -1.469 -0.118 ----- -0.142 -0.993 0.636 RESID 18 (H): -1.083 -0.158 ----- 0.578 0.406 -0.170 RESID 19 (S): ----- 0.164 ----- 1.187 -0.064 ----- RESID 20 (G): -6.085 ----- ----- -0.166 ----- 0.383 RESID 21 (K): -1.055 0.006 ----- 0.102 0.336 -0.015 RESID 22 (E): 0.576 0.213 ----- -1.354 1.109 -0.204 RESID 23 (G): 0.934 ----- ----- 1.012 ----- 0.583 RESID 24 (D): 1.494 -0.340 ----- 0.573 0.318 0.092 RESID 25 (K): 4.924 -0.078 ----- 0.175 -0.865 -0.062 RESID 26 (Y): 0.865 0.452 ----- -0.154 -0.857 0.463 RESID 27 (K): 0.241 -0.055 ----- -0.483 0.335 0.563 RESID 28 (L): 3.195 0.154 ----- -1.433 0.550 -0.019 RESID 29 (S): 5.773 -0.092 ----- 0.712 -0.921 0.464 RESID 30 (K): 0.147 -0.149 ----- 1.282 -0.925 0.668 RESID 31 (K): 1.832 0.192 ----- 0.188 0.531 1.238 RESID 32 (E): 1.778 -0.051 ----- -0.783 -0.673 -0.163 RESID 33 (L): 1.843 0.003 ----- -0.138 -1.339 1.607 RESID 34 (K): 1.114 -0.391 ----- 1.286 -0.818 -0.045 RESID 35 (E): -1.988 -0.368 ----- 0.270 -0.734 -0.425 RESID 36 (L): 5.463 -0.549 ----- 1.403 0.792 0.834 RESID 37 (L): 1.332 -0.629 ----- 0.889 -1.176 0.468 RESID 38 (Q): -3.630 -0.471 ----- 0.900 0.244 0.130 RESID 39 (T): -1.940 -0.116 ----- 1.748 0.429 0.014 RESID 40 (E): -1.651 0.318 ----- -0.471 -1.631 0.833 RESID 41 (L): 0.557 0.542 ----- -1.970 -1.875 0.153 RESID 42 (S): -5.690 -0.283 ----- 2.063 -0.305 -1.302 RESID 43 (G): 4.052 ----- ----- 0.994 ----- 0.849 RESID 44 (F): 5.618 0.126 ----- -1.808 -1.865 2.010 RESID 45 (L): -4.037 0.134 ----- -0.170 0.343 0.683 RESID 46 (D): 3.309 0.167 ----- 1.560 -0.270 0.107 RESID 47 (A): 2.125 0.023 ----- -1.671 -1.348 -0.038 RESID 48 (Q): -6.751 -0.320 ----- 2.114 0.591 -0.690 RESID 49 (K): -1.157 -0.080 ----- -0.098 -2.116 -0.525 RESID 50 (D): -4.056 -0.251 ----- -1.933 0.125 -0.268 RESID 51 (V): -1.952 0.215 ----- -1.653 0.429 -0.589 RESID 52 (D): -0.251 0.007 ----- -0.460 0.729 -0.394 RESID 53 (A): 0.183 -0.260 ----- -0.356 -0.024 -0.201 RESID 54 (V): -0.995 -0.236 ----- -0.286 0.827 -1.277 RESID 55 (D): 0.002 -0.181 ----- 0.130 0.156 -0.230 RESID 56 (K): -1.720 -0.199 ----- 0.484 -0.222 0.498 RESID 57 (V): -2.849 -0.233 ----- 1.453 0.374 -1.020 RESID 58 (M): -3.229 0.006 ----- -1.562 -0.479 0.107 RESID 59 (K): 1.309 0.039 ----- -0.015 0.682 0.817 RESID 60 (E): -1.122 -0.024 ----- 0.269 -1.348 -0.117 RESID 61 (L): -4.165 -0.123 ----- -0.392 -0.855 -0.807 RESID 62 (D): -1.896 0.110 ----- -1.163 0.599 -0.325 RESID 63 (E): 4.918 -0.181 ----- 0.217 -0.065 0.601 RESID 64 (N): -0.674 0.323 ----- -2.292 -0.079 -0.859 RESID 65 (G): -3.164 ----- ----- 0.835 ----- -0.855 RESID 66 (D): -5.474 0.170 ----- -0.529 -0.189 0.413 RESID 67 (G): 0.489 ----- ----- -0.193 ----- 0.738 RESID 68 (E): -1.662 -0.036 ----- -0.827 1.714 0.073 RESID 69 (V): -2.030 0.209 ----- -0.432 -0.336 0.147 RESID 70 (D): 4.482 0.232 ----- -1.668 -0.934 0.101 RESID 71 (F): -0.154 0.345 ----- -0.616 0.973 0.410 RESID 72 (Q): -1.248 -0.423 ----- 1.277 0.508 -1.208 RESID 73 (E): 0.774 -0.036 ----- 0.764 1.498 0.557 RESID 74 (Y): 0.424 0.256 ----- -0.791 -1.177 -0.247 RESID 75 (V): 2.423 -0.621 ----- 1.118 -0.997 0.234 RESID 76 (V): -1.149 -0.343 ----- 1.180 -0.302 -0.269 RESID 77 (L): 0.555 0.283 ----- -0.116 0.518 -0.554 RESID 78 (V): 4.963 -0.309 ----- 1.703 0.606 1.198 RESID 79 (A): 1.715 -0.072 ----- 1.851 -0.537 1.928 RESID 80 (A): 0.504 0.114 ----- 0.366 -0.591 -0.163 RESID 81 (L): 3.274 0.383 ----- 1.133 1.538 0.750 RESID 82 (T): 1.684 -0.565 ----- 2.161 -1.113 0.708 RESID 83 (V): 3.117 -0.543 ----- -0.546 0.525 0.088 RESID 84 (A): -5.850 0.549 ----- -1.277 2.256 -0.382 RESID 85 (C): -1.697 0.128 ----- 0.719 4.484 -0.479 RESID 86 (N): -1.723 -0.378 ----- 0.387 3.527 0.340 RESID 87 (N): 4.216 0.062 ----- 1.279 0.676 1.660 RESID 88 (F): -0.268 1.151 ----- 0.069 1.002 1.477 RESID 89 (F): -3.060 -0.612 ----- 0.261 1.250 -0.252 RESID 90 (W): 1.493 0.122 ----- 0.745 4.052 0.009 RESID 91 (E): 1.082 -0.054 ----- 1.136 0.090 -0.018 RESID 92 (N): 1.981 0.008 ----- -1.431 0.133 0.176 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 90 Average Difference: -0.263 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 96 Average Difference: 0.003 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 91 Average Difference: -0.189 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 86 Average Difference: -0.066 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 90 Average Difference: -0.228 +/- 0.688 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 117.285 1.415 RESID 2 (S): HA 4.680 4.680 4.716 -0.036 RESID 2 (S): CA 57.280 57.280 57.885 -0.605 RESID 2 (S): CB 65.190 65.190 64.990 0.200 RESID 2 (S): H 9.250 9.250 8.175 1.075 RESID 3 (E): N 122.910 122.910 123.779 -0.869 RESID 3 (E): HA 4.110 4.110 4.114 -0.003 RESID 3 (E): CA 60.480 60.480 59.116 1.364 RESID 3 (E): CB 29.010 29.010 29.893 -0.883 RESID 3 (E): H 9.250 9.250 8.893 0.357 RESID 4 (L): N 121.150 121.150 117.551 3.599 RESID 4 (L): HA 4.050 4.050 4.096 -0.046 RESID 4 (L): CA 57.690 57.690 57.589 0.101 RESID 4 (L): CB 42.150 42.150 40.975 1.175 RESID 4 (L): H 8.940 8.940 7.909 1.031 RESID 5 (E): N 118.630 118.630 119.515 -0.885 RESID 5 (E): HA 3.240 3.240 4.009 -0.769 RESID 5 (E): CA 59.710 59.710 59.557 0.153 RESID 5 (E): CB 28.970 28.970 29.293 -0.323 RESID 5 (E): H 7.840 7.840 8.538 -0.698 RESID 6 (T): N 116.040 116.040 115.566 0.474 RESID 6 (T): HA 4.000 4.000 4.018 -0.018 RESID 6 (T): CA 66.620 66.620 65.612 1.008 RESID 6 (T): CB 68.650 68.650 68.172 0.478 RESID 6 (T): H 8.430 8.430 7.817 0.613 RESID 7 (A): N 125.730 125.730 124.947 0.783 RESID 7 (A): HA 4.270 4.270 4.075 0.195 RESID 7 (A): CA 55.590 55.590 54.849 0.741 RESID 7 (A): CB 18.150 18.150 18.328 -0.178 RESID 7 (A): H 8.290 8.290 7.539 0.751 RESID 8 (M): N 115.120 115.120 116.462 -1.342 RESID 8 (M): HA 4.870 4.870 4.124 0.746 RESID 8 (M): CA 56.540 56.540 58.915 -2.375 RESID 8 (M): CB 28.950 28.950 31.794 -2.844 RESID 8 (M): H 8.100 8.100 7.574 0.526 RESID 9 (E): N 120.560 120.560 118.728 1.832 RESID 9 (E): HA 4.110 4.110 4.008 0.102 RESID 9 (E): CA 60.480 60.480 59.434 1.046 RESID 9 (E): CB 28.840 28.840 28.932 -0.092 RESID 9 (E): H 8.710 8.710 8.049 0.661 RESID 10 (T): N 118.800 118.800 113.746 5.054 RESID 10 (T): HA 4.120 4.120 4.133 -0.013 RESID 10 (T): CA 67.230 67.230 65.450 1.780 RESID 10 (T): CB 67.570 67.570 68.488 -0.918 RESID 10 (T): H 8.470 8.470 7.917 0.553 RESID 11 (L): N 121.860 121.860 120.124 1.736 RESID 11 (L): HA 4.110 4.110 4.296 -0.186 RESID 11 (L): CA 60.480 60.480 57.939 2.541 RESID 11 (L): CB 41.940 41.940 41.022 0.918 RESID 11 (L): H 8.340 8.340 7.651 0.689 RESID 12 (I): N 121.270 121.270 117.708 3.562 RESID 12 (I): HA 3.550 3.550 4.101 -0.551 RESID 12 (I): CA 66.160 66.160 65.048 1.112 RESID 12 (I): CB 38.400 38.400 37.931 0.469 RESID 12 (I): H 8.480 8.480 7.905 0.575 RESID 13 (N): N 120.510 120.510 119.948 0.562 RESID 13 (N): HA 4.350 4.350 4.469 -0.119 RESID 13 (N): CA 56.490 56.490 56.342 0.148 RESID 13 (N): CB 37.940 37.940 37.659 0.281 RESID 13 (N): H 8.690 8.690 8.386 0.304 RESID 14 (V): N 121.990 121.990 118.999 2.991 RESID 14 (V): HA 3.870 3.870 3.933 -0.063 RESID 14 (V): CA 66.550 66.550 65.044 1.506 RESID 14 (V): CB 31.710 31.710 32.406 -0.696 RESID 14 (V): H 8.880 8.880 7.444 1.436 RESID 15 (F): N 120.470 120.470 119.695 0.775 RESID 15 (F): HA 3.570 3.570 3.688 -0.118 RESID 15 (F): CA 62.480 62.480 61.045 1.435 RESID 15 (F): CB 39.500 39.500 39.249 0.251 RESID 15 (F): H 7.480 7.480 7.877 -0.397 RESID 16 (H): N 118.280 118.280 116.284 1.996 RESID 16 (H): HA 5.250 5.250 4.362 0.888 RESID 16 (H): CA 54.970 54.970 58.405 -3.435 RESID 16 (H): CB 30.130 30.130 30.572 -0.442 RESID 16 (H): H 9.270 9.270 8.191 1.079 RESID 17 (A): N 121.080 121.080 122.370 -1.290 RESID 17 (A): HA 3.840 3.840 3.959 -0.119 RESID 17 (A): CA 54.440 54.440 54.373 0.067 RESID 17 (A): CB 17.600 17.600 18.563 -0.963 RESID 17 (A): H 8.160 8.160 7.310 0.850 RESID 18 (H): N 112.570 112.570 113.727 -1.157 RESID 18 (H): HA 4.350 4.350 4.669 -0.319 RESID 18 (H): CA 56.490 56.490 54.324 2.166 RESID 18 (H): CB 30.990 30.990 29.396 1.594 RESID 18 (H): H 7.410 7.410 7.487 -0.077 RESID 19 (S): HA 4.110 4.110 4.152 -0.042 RESID 19 (S): CA 60.480 60.480 58.708 1.772 RESID 19 (S): CB 61.800 61.800 63.935 -2.135 RESID 20 (G): N 106.720 106.720 112.964 -6.244 RESID 20 (G): CA 45.240 45.240 45.457 -0.217 RESID 20 (G): H 8.260 8.260 8.728 -0.468 RESID 21 (K): N 120.240 120.240 118.611 1.629 RESID 21 (K): HA 3.990 3.990 4.322 -0.332 RESID 21 (K): CA 58.460 58.460 57.231 1.229 RESID 21 (K): CB 32.500 32.500 32.550 -0.050 RESID 21 (K): H 7.640 7.640 8.239 -0.599 RESID 22 (E): N 117.060 117.060 119.666 -2.606 RESID 22 (E): HA 4.430 4.430 4.252 0.178 RESID 22 (E): CA 55.380 55.380 56.505 -1.125 RESID 22 (E): CB 31.040 31.040 29.577 1.463 RESID 22 (E): H 7.840 7.840 8.233 -0.393 RESID 23 (G): N 107.770 107.770 105.997 1.773 RESID 23 (G): CA 45.830 45.830 44.994 0.836 RESID 23 (G): H 8.100 8.100 8.397 -0.297 RESID 24 (D): N 122.990 122.990 120.359 2.631 RESID 24 (D): HA 4.580 4.580 4.976 -0.396 RESID 24 (D): CA 53.610 53.610 53.225 0.385 RESID 24 (D): CB 42.360 42.360 42.697 -0.337 RESID 24 (D): H 8.190 8.190 8.006 0.184 RESID 25 (K): N 124.920 124.920 123.943 0.977 RESID 25 (K): HA 4.090 4.090 3.996 0.094 RESID 25 (K): CA 57.370 57.370 59.333 -1.963 RESID 25 (K): CB 32.010 32.010 32.345 -0.335 RESID 25 (K): H 8.440 8.440 8.701 -0.261 RESID 26 (Y): N 117.220 117.220 114.229 2.991 RESID 26 (Y): HA 5.120 5.120 4.484 0.636 RESID 26 (Y): CA 57.380 57.380 59.371 -1.991 RESID 26 (Y): CB 37.700 37.700 37.356 0.344 RESID 26 (Y): H 8.490 8.490 8.104 0.386 RESID 27 (K): N 118.300 118.300 116.697 1.603 RESID 27 (K): HA 5.490 5.490 5.464 0.026 RESID 27 (K): CA 53.820 53.820 54.043 -0.223 RESID 27 (K): CB 37.460 37.460 37.018 0.442 RESID 27 (K): H 7.870 7.870 7.721 0.149 RESID 28 (L): N 121.380 121.380 120.707 0.673 RESID 28 (L): HA 4.730 4.730 4.662 0.068 RESID 28 (L): CA 52.820 52.820 54.264 -1.444 RESID 28 (L): CB 46.370 46.370 46.209 0.161 RESID 28 (L): H 8.830 8.830 9.123 -0.293 RESID 29 (S): N 120.620 120.620 115.747 4.873 RESID 29 (S): HA 5.030 5.030 5.098 -0.068 RESID 29 (S): CA 57.890 57.890 57.693 0.197 RESID 29 (S): CB 64.270 64.270 64.676 -0.406 RESID 29 (S): H 8.940 8.940 8.578 0.362 RESID 30 (K): N 124.430 124.430 122.673 1.757 RESID 30 (K): HA 3.870 3.870 4.124 -0.254 RESID 30 (K): CA 61.630 61.630 60.072 1.558 RESID 30 (K): CB 31.710 31.710 32.711 -1.001 RESID 30 (K): H 8.820 8.820 8.727 0.093 RESID 31 (K): N 120.230 120.230 118.870 1.360 RESID 31 (K): HA 4.170 4.170 3.912 0.258 RESID 31 (K): CA 59.340 59.340 59.392 -0.052 RESID 31 (K): CB 32.500 32.500 31.776 0.724 RESID 31 (K): H 8.730 8.730 7.713 1.017 RESID 32 (E): N 121.570 121.570 119.819 1.751 RESID 32 (E): HA 4.100 4.100 4.061 0.039 RESID 32 (E): CA 58.040 58.040 59.108 -1.068 RESID 32 (E): CB 28.670 28.670 29.078 -0.408 RESID 32 (E): H 7.780 7.780 7.754 0.026 RESID 33 (L): N 121.620 121.620 119.600 2.020 RESID 33 (L): HA 4.000 4.000 3.942 0.059 RESID 33 (L): CA 57.290 57.290 57.511 -0.221 RESID 33 (L): CB 40.500 40.500 41.958 -1.458 RESID 33 (L): H 8.910 8.910 7.439 1.471 RESID 34 (K): N 120.460 120.460 119.426 1.034 RESID 34 (K): HA 3.620 3.620 4.042 -0.422 RESID 34 (K): CA 60.940 60.940 59.496 1.444 RESID 34 (K): CB 31.410 31.410 32.310 -0.901 RESID 34 (K): H 8.440 8.440 8.534 -0.094 RESID 35 (E): N 117.190 117.190 119.829 -2.639 RESID 35 (E): HA 4.070 4.070 4.406 -0.336 RESID 35 (E): CA 59.270 59.270 59.029 0.241 RESID 35 (E): CB 29.030 29.030 29.851 -0.821 RESID 35 (E): H 7.200 7.200 8.117 -0.917 RESID 36 (L): N 122.760 122.760 118.206 4.554 RESID 36 (L): HA 3.760 3.760 4.172 -0.412 RESID 36 (L): CA 59.000 59.000 57.760 1.240 RESID 36 (L): CB 42.280 42.280 41.488 0.792 RESID 36 (L): H 8.310 8.310 7.801 0.509 RESID 37 (L): N 120.220 120.220 118.631 1.589 RESID 37 (L): HA 3.680 3.680 4.307 -0.627 RESID 37 (L): CA 58.320 58.320 57.411 0.909 RESID 37 (L): CB 41.520 41.520 42.613 -1.093 RESID 37 (L): H 8.820 8.820 8.073 0.747 RESID 38 (Q): N 113.470 113.470 117.232 -3.762 RESID 38 (Q): HA 3.760 3.760 4.223 -0.463 RESID 38 (Q): CA 59.000 59.000 57.978 1.022 RESID 38 (Q): CB 28.860 28.860 28.534 0.326 RESID 38 (Q): H 8.110 8.110 8.100 0.010 RESID 39 (T): N 109.960 109.960 112.579 -2.619 RESID 39 (T): HA 4.290 4.290 4.395 -0.105 RESID 39 (T): CA 64.560 64.560 63.058 1.502 RESID 39 (T): CB 69.750 69.750 69.365 0.385 RESID 39 (T): H 7.720 7.720 7.689 0.031 RESID 40 (E): N 118.420 118.420 119.525 -1.105 RESID 40 (E): HA 4.720 4.720 4.406 0.314 RESID 40 (E): CA 56.790 56.790 57.127 -0.336 RESID 40 (E): CB 30.200 30.200 31.823 -1.623 RESID 40 (E): H 9.020 9.020 8.113 0.907 RESID 41 (L): N 119.120 119.120 118.381 0.739 RESID 41 (L): HA 5.130 5.130 4.636 0.494 RESID 41 (L): CA 53.160 53.160 55.227 -2.067 RESID 41 (L): CB 42.040 42.040 44.337 -2.297 RESID 41 (L): H 7.760 7.760 7.579 0.181 RESID 42 (S): N 112.960 112.960 116.859 -3.899 RESID 42 (S): HA 3.870 3.870 4.106 -0.236 RESID 42 (S): CA 61.630 61.630 59.536 2.094 RESID 42 (S): CB 62.790 62.790 62.504 0.286 RESID 42 (S): H 6.940 6.940 8.137 -1.198 RESID 43 (G): N 114.580 114.580 110.959 3.621 RESID 43 (G): CA 46.780 46.780 45.554 1.226 RESID 43 (G): H 9.250 9.250 8.606 0.644 RESID 44 (F): N 124.560 124.560 119.091 5.469 RESID 44 (F): HA 4.590 4.590 4.278 0.312 RESID 44 (F): CA 57.480 57.480 59.331 -1.851 RESID 44 (F): CB 35.950 35.950 38.462 -2.512 RESID 44 (F): H 8.320 8.320 7.410 0.910 RESID 45 (L): N 116.140 116.140 119.767 -3.627 RESID 45 (L): HA 4.170 4.170 4.021 0.149 RESID 45 (L): CA 57.370 57.370 57.753 -0.383 RESID 45 (L): CB 41.250 41.250 40.947 0.303 RESID 45 (L): H 8.650 8.650 7.792 0.858 RESID 46 (D): N 119.960 119.960 117.593 2.367 RESID 46 (D): HA 4.710 4.710 4.538 0.172 RESID 46 (D): CA 55.640 55.640 55.514 0.126 RESID 46 (D): CB 41.520 41.520 40.963 0.557 RESID 46 (D): H 7.730 7.730 8.013 -0.283 RESID 47 (A): N 124.260 124.260 120.302 3.958 RESID 47 (A): HA 4.620 4.620 4.478 0.142 RESID 47 (A): CA 50.510 50.510 52.516 -2.006 RESID 47 (A): CB 18.850 18.850 20.561 -1.710 RESID 47 (A): H 7.740 7.740 7.671 0.069 RESID 48 (Q): N 117.380 117.380 117.957 -0.577 RESID 48 (Q): HA 4.090 4.090 4.028 0.062 RESID 48 (Q): CA 57.370 57.370 56.420 0.950 RESID 48 (Q): CB 30.470 30.470 27.866 2.604 RESID 48 (Q): H 7.650 7.650 8.547 -0.897 RESID 49 (K): N 121.400 121.400 120.581 0.819 RESID 49 (K): HA 4.130 4.130 4.378 -0.248 RESID 49 (K): CA 56.240 56.240 56.458 -0.218 RESID 49 (K): CB 30.920 30.920 33.089 -2.169 RESID 49 (K): H 8.000 8.000 8.262 -0.262 RESID 50 (D): N 119.180 119.180 122.464 -3.284 RESID 50 (D): HA 4.660 4.660 4.812 -0.152 RESID 50 (D): CA 51.600 51.600 53.818 -2.218 RESID 50 (D): CB 39.860 39.860 39.898 -0.038 RESID 50 (D): H 7.500 7.500 7.747 -0.247 RESID 51 (V): N 122.100 122.100 125.344 -3.244 RESID 51 (V): HA 3.860 3.860 3.559 0.301 RESID 51 (V): CA 64.750 64.750 66.014 -1.264 RESID 51 (V): CB 31.970 31.970 32.021 -0.051 RESID 51 (V): H 7.670 7.670 8.077 -0.407 RESID 52 (D): N 119.490 119.490 120.035 -0.545 RESID 52 (D): HA 4.350 4.350 4.285 0.065 RESID 52 (D): CA 57.160 57.160 57.656 -0.496 RESID 52 (D): CB 40.600 40.600 39.690 0.910 RESID 52 (D): H 8.130 8.130 8.079 0.051 RESID 53 (A): N 122.220 122.220 122.057 0.163 RESID 53 (A): HA 4.020 4.020 4.144 -0.124 RESID 53 (A): CA 54.560 54.560 54.785 -0.225 RESID 53 (A): CB 18.740 18.740 18.506 0.234 RESID 53 (A): H 7.540 7.540 8.432 -0.892 RESID 54 (V): N 118.080 118.080 117.970 0.110 RESID 54 (V): HA 3.350 3.350 3.552 -0.202 RESID 54 (V): CA 66.580 66.580 66.705 -0.125 RESID 54 (V): CB 31.720 31.720 31.733 -0.013 RESID 54 (V): H 7.310 7.310 7.805 -0.495 RESID 55 (D): N 119.630 119.630 119.977 -0.347 RESID 55 (D): HA 4.280 4.280 4.484 -0.204 RESID 55 (D): CA 57.380 57.380 57.410 -0.030 RESID 55 (D): CB 40.910 40.910 41.008 -0.098 RESID 55 (D): H 8.530 8.530 8.710 -0.180 RESID 56 (K): N 118.060 118.060 119.115 -1.055 RESID 56 (K): HA 3.930 3.930 4.172 -0.242 RESID 56 (K): CA 59.820 59.820 59.005 0.815 RESID 56 (K): CB 32.500 32.500 32.572 -0.072 RESID 56 (K): H 7.950 7.950 8.226 -0.276 RESID 57 (V): N 119.310 119.310 122.100 -2.790 RESID 57 (V): HA 3.720 3.720 3.948 -0.228 RESID 57 (V): CA 66.060 66.060 64.586 1.474 RESID 57 (V): CB 32.090 32.090 32.425 -0.335 RESID 57 (V): H 7.280 7.280 8.022 -0.742 RESID 58 (M): N 115.980 115.980 118.956 -2.976 RESID 58 (M): HA 4.090 4.090 4.073 0.017 RESID 58 (M): CA 57.370 57.370 58.818 -1.448 RESID 58 (M): CB 31.310 31.310 31.825 -0.515 RESID 58 (M): H 8.360 8.360 8.176 0.184 RESID 59 (K): N 118.900 118.900 117.483 1.417 RESID 59 (K): HA 4.070 4.070 4.020 0.050 RESID 59 (K): CA 59.270 59.270 59.339 -0.069 RESID 59 (K): CB 32.510 32.510 31.790 0.720 RESID 59 (K): H 8.620 8.620 7.742 0.878 RESID 60 (E): N 119.830 119.830 121.134 -1.304 RESID 60 (E): HA 4.070 4.070 4.309 -0.239 RESID 60 (E): CA 59.270 59.270 58.738 0.532 RESID 60 (E): CB 28.660 28.660 29.957 -1.297 RESID 60 (E): H 7.430 7.430 7.514 -0.084 RESID 61 (L): N 116.920 116.920 121.002 -4.082 RESID 61 (L): HA 3.950 3.950 4.120 -0.170 RESID 61 (L): CA 57.270 57.270 57.581 -0.311 RESID 61 (L): CB 40.550 40.550 41.247 -0.697 RESID 61 (L): H 7.580 7.580 8.390 -0.810 RESID 62 (D): N 116.060 116.060 119.931 -3.871 RESID 62 (D): HA 4.460 4.460 4.376 0.084 RESID 62 (D): CA 56.160 56.160 57.130 -0.970 RESID 62 (D): CB 41.640 41.640 40.913 0.727 RESID 62 (D): H 7.610 7.610 8.031 -0.421 RESID 63 (E): N 118.870 118.870 115.709 3.161 RESID 63 (E): HA 4.100 4.100 4.380 -0.280 RESID 63 (E): CA 58.040 58.040 57.319 0.721 RESID 63 (E): CB 30.050 30.050 30.231 -0.181 RESID 63 (E): H 8.120 8.120 7.631 0.489 RESID 64 (N): N 117.720 117.720 118.159 -0.439 RESID 64 (N): HA 5.160 5.160 4.942 0.218 RESID 64 (N): CA 51.930 51.930 53.827 -1.897 RESID 64 (N): CB 38.650 38.650 39.783 -1.133 RESID 64 (N): H 7.720 7.720 8.335 -0.615 RESID 65 (G): N 107.110 107.110 109.803 -2.693 RESID 65 (G): CA 47.910 47.910 47.406 0.504 RESID 65 (G): H 7.750 7.750 8.965 -1.215 RESID 66 (D): N 115.600 115.600 120.432 -4.832 RESID 66 (D): HA 4.840 4.840 4.665 0.174 RESID 66 (D): CA 54.050 54.050 54.617 -0.567 RESID 66 (D): CB 40.600 40.600 40.884 -0.284 RESID 66 (D): H 8.320 8.320 7.853 0.467 RESID 67 (G): N 109.220 109.220 109.139 0.081 RESID 67 (G): CA 44.810 44.810 44.514 0.296 RESID 67 (G): H 8.260 8.260 8.093 0.167 RESID 68 (E): N 117.450 117.450 118.590 -1.140 RESID 68 (E): HA 5.250 5.250 5.083 0.167 RESID 68 (E): CA 54.970 54.970 54.923 0.047 RESID 68 (E): CB 33.920 33.920 32.774 1.146 RESID 68 (E): H 8.500 8.500 8.264 0.236 RESID 69 (V): N 115.390 115.390 117.024 -1.634 RESID 69 (V): HA 4.970 4.970 4.618 0.352 RESID 69 (V): CA 59.130 59.130 59.297 -0.167 RESID 69 (V): CB 35.090 35.090 35.212 -0.123 RESID 69 (V): H 9.190 9.190 9.061 0.129 RESID 70 (D): N 120.970 120.970 117.658 3.312 RESID 70 (D): HA 5.570 5.570 5.075 0.495 RESID 70 (D): CA 51.040 51.040 52.533 -1.493 RESID 70 (D): CB 42.740 42.740 43.778 -1.038 RESID 70 (D): H 8.300 8.300 8.099 0.201 RESID 71 (F): N 119.360 119.360 120.576 -1.216 RESID 71 (F): HA 3.480 3.480 3.120 0.360 RESID 71 (F): CA 61.500 61.500 62.058 -0.558 RESID 71 (F): CB 40.600 40.600 39.430 1.170 RESID 71 (F): H 9.520 9.520 8.936 0.584 RESID 72 (Q): N 116.880 116.880 119.057 -2.177 RESID 72 (Q): HA 3.420 3.420 3.791 -0.371 RESID 72 (Q): CA 60.780 60.780 59.172 1.608 RESID 72 (Q): CB 28.980 28.980 28.376 0.604 RESID 72 (Q): H 8.180 8.180 8.467 -0.287 RESID 73 (E): N 119.720 119.720 119.492 0.228 RESID 73 (E): HA 3.990 3.990 4.017 -0.027 RESID 73 (E): CA 59.190 59.190 58.910 0.280 RESID 73 (E): CB 30.470 30.470 29.415 1.055 RESID 73 (E): H 8.250 8.250 7.800 0.450 RESID 74 (Y): N 122.440 122.440 120.486 1.954 RESID 74 (Y): HA 4.340 4.340 4.155 0.185 RESID 74 (Y): CA 60.270 60.270 60.886 -0.616 RESID 74 (Y): CB 36.820 36.820 38.153 -1.333 RESID 74 (Y): H 8.250 8.250 7.762 0.488 RESID 75 (V): N 120.220 120.220 118.245 1.975 RESID 75 (V): HA 2.660 2.660 3.359 -0.699 RESID 75 (V): CA 66.980 66.980 65.160 1.820 RESID 75 (V): CB 30.480 30.480 31.127 -0.647 RESID 75 (V): H 8.010 8.010 7.317 0.693 RESID 76 (V): N 119.350 119.350 120.249 -0.899 RESID 76 (V): HA 3.350 3.350 3.605 -0.255 RESID 76 (V): CA 66.610 66.610 65.750 0.860 RESID 76 (V): CB 31.710 31.710 31.669 0.041 RESID 76 (V): H 7.540 7.540 8.127 -0.587 RESID 77 (L): N 121.420 121.420 120.536 0.884 RESID 77 (L): HA 4.180 4.180 3.907 0.273 RESID 77 (L): CA 58.260 58.260 58.307 -0.047 RESID 77 (L): CB 41.950 41.950 41.561 0.389 RESID 77 (L): H 7.760 7.760 8.128 -0.368 RESID 78 (V): N 119.530 119.530 115.900 3.630 RESID 78 (V): HA 3.440 3.440 3.782 -0.342 RESID 78 (V): CA 67.230 67.230 65.206 2.024 RESID 78 (V): CB 31.410 31.410 30.560 0.850 RESID 78 (V): H 8.370 8.370 7.159 1.211 RESID 79 (A): N 125.030 125.030 123.511 1.519 RESID 79 (A): HA 4.030 4.030 4.070 -0.040 RESID 79 (A): CA 56.070 56.070 54.197 1.873 RESID 79 (A): CB 18.020 18.020 18.475 -0.455 RESID 79 (A): H 9.070 9.070 7.124 1.946 RESID 80 (A): N 122.060 122.060 121.572 0.488 RESID 80 (A): HA 3.990 3.990 3.878 0.112 RESID 80 (A): CA 55.380 55.380 55.000 0.380 RESID 80 (A): CB 17.560 17.560 18.179 -0.619 RESID 80 (A): H 8.350 8.350 8.542 -0.192 RESID 81 (L): N 117.650 117.650 115.070 2.580 RESID 81 (L): HA 4.050 4.050 3.867 0.183 RESID 81 (L): CA 57.690 57.690 57.104 0.586 RESID 81 (L): CB 41.830 41.830 41.670 0.160 RESID 81 (L): H 8.060 8.060 7.478 0.582 RESID 82 (T): N 117.560 117.560 115.645 1.915 RESID 82 (T): HA 3.680 3.680 1.928 1.752 RESID 82 (T): CA 68.820 68.820 65.912 2.908 RESID 82 (T): CB 67.570 67.570 68.304 -0.734 RESID 82 (T): H 8.320 8.320 7.204 1.116 RESID 83 (V): N 121.390 121.390 118.203 3.187 RESID 83 (V): HA 3.090 3.090 3.619 -0.529 RESID 83 (V): CA 65.120 65.120 65.429 -0.309 RESID 83 (V): CB 30.880 30.880 30.268 0.612 RESID 83 (V): H 8.000 8.000 7.901 0.099 RESID 84 (A): N 116.970 116.970 123.031 -6.061 RESID 84 (A): HA 4.580 4.580 3.978 0.602 RESID 84 (A): CA 53.640 53.640 55.136 -1.496 RESID 84 (A): CB 20.820 20.820 18.064 2.756 RESID 84 (A): H 7.100 7.100 7.317 -0.217 RESID 85 (C): N 112.170 112.170 116.108 -3.938 RESID 85 (C): HA 4.540 4.540 4.391 0.149 RESID 85 (C): CA 60.330 60.330 61.221 -0.891 RESID 85 (C): CB 32.390 32.390 28.552 3.838 RESID 85 (C): H 7.360 7.360 7.470 -0.110 RESID 86 (N): N 118.980 118.980 120.048 -1.068 RESID 86 (N): HA 4.480 4.480 4.337 0.143 RESID 86 (N): CA 54.750 54.750 56.200 -1.450 RESID 86 (N): CB 42.110 42.110 37.954 4.156 RESID 86 (N): H 8.440 8.440 8.744 -0.304 RESID 87 (N): N 124.820 124.820 118.770 6.050 RESID 87 (N): HA 4.350 4.350 4.140 0.210 RESID 87 (N): CA 56.490 56.490 55.090 1.400 RESID 87 (N): CB 38.330 38.330 37.948 0.382 RESID 87 (N): H 9.210 9.210 7.735 1.475 RESID 88 (F): N 120.560 120.560 121.134 -0.574 RESID 88 (F): HA 4.110 4.110 3.497 0.613 RESID 88 (F): CA 60.480 60.480 60.040 0.440 RESID 88 (F): CB 39.460 39.460 38.870 0.590 RESID 88 (F): H 8.690 8.690 7.968 0.722 RESID 89 (F): N 112.650 112.650 116.565 -3.915 RESID 89 (F): HA 3.760 3.760 4.373 -0.613 RESID 89 (F): CA 59.000 59.000 58.256 0.744 RESID 89 (F): CB 39.020 39.020 38.017 1.002 RESID 89 (F): H 7.440 7.440 7.889 -0.449 RESID 90 (W): N 118.650 118.650 117.940 0.710 RESID 90 (W): HA 4.590 4.590 4.553 0.037 RESID 90 (W): CA 56.300 56.300 54.870 1.430 RESID 90 (W): CB 31.450 31.450 27.676 3.774 RESID 90 (W): H 7.360 7.360 7.473 -0.113 RESID 91 (E): N 121.410 121.410 121.192 0.218 RESID 91 (E): HA 4.350 4.350 4.386 -0.036 RESID 91 (E): CA 56.490 56.490 54.269 2.221 RESID 91 (E): CB 30.470 30.470 29.851 0.619 RESID 91 (E): H 7.820 7.820 7.664 0.156 RESID 92 (N): N 120.680 120.680 118.984 1.696 RESID 92 (N): HA 4.730 4.730 4.739 -0.009 RESID 92 (N): CA 52.820 52.820 53.888 -1.068 RESID 92 (N): CB 39.010 39.010 38.761 0.248 RESID 92 (N): H 8.590 8.590 8.412 0.178 N HA C CA CB H RESID 3 (E): -0.869 -0.003 ----- 1.364 -0.883 0.357 RESID 4 (L): 3.599 -0.046 ----- 0.101 1.175 1.031 RESID 5 (E): -0.885 -0.769 ----- 0.153 -0.323 -0.698 RESID 6 (T): 0.474 -0.018 ----- 1.008 0.478 0.613 RESID 7 (A): 0.783 0.195 ----- 0.741 -0.178 0.751 RESID 8 (M): -1.342 0.746 ----- -2.375 -2.844 0.526 RESID 9 (E): 1.832 0.102 ----- 1.046 -0.092 0.661 RESID 10 (T): 5.054 -0.013 ----- 1.780 -0.918 0.553 RESID 11 (L): 1.736 -0.186 ----- 2.541 0.918 0.689 RESID 12 (I): 3.562 -0.551 ----- 1.112 0.469 0.575 RESID 13 (N): 0.562 -0.119 ----- 0.148 0.281 0.304 RESID 14 (V): 2.991 -0.063 ----- 1.506 -0.696 1.436 RESID 15 (F): 0.775 -0.118 ----- 1.435 0.251 -0.397 RESID 16 (H): 1.996 0.888 ----- -3.435 -0.442 1.079 RESID 17 (A): -1.290 -0.119 ----- 0.067 -0.963 0.850 RESID 18 (H): -1.157 -0.319 ----- 2.166 1.594 -0.077 RESID 19 (S): ----- -0.042 ----- 1.772 -2.135 ----- RESID 20 (G): -6.244 ----- ----- -0.217 ----- -0.468 RESID 21 (K): 1.629 -0.332 ----- 1.229 -0.050 -0.599 RESID 22 (E): -2.606 0.178 ----- -1.125 1.463 -0.393 RESID 23 (G): 1.773 ----- ----- 0.836 ----- -0.297 RESID 24 (D): 2.631 -0.396 ----- 0.385 -0.337 0.184 RESID 25 (K): 0.977 0.094 ----- -1.963 -0.335 -0.261 RESID 26 (Y): 2.991 0.636 ----- -1.991 0.344 0.386 RESID 27 (K): 1.603 0.026 ----- -0.223 0.442 0.149 RESID 28 (L): 0.673 0.068 ----- -1.444 0.161 -0.293 RESID 29 (S): 4.873 -0.068 ----- 0.197 -0.406 0.362 RESID 30 (K): 1.757 -0.254 ----- 1.558 -1.001 0.093 RESID 31 (K): 1.360 0.258 ----- -0.052 0.724 1.017 RESID 32 (E): 1.751 0.039 ----- -1.068 -0.408 0.026 RESID 33 (L): 2.020 0.059 ----- -0.221 -1.458 1.471 RESID 34 (K): 1.034 -0.422 ----- 1.444 -0.901 -0.094 RESID 35 (E): -2.639 -0.336 ----- 0.241 -0.821 -0.917 RESID 36 (L): 4.554 -0.412 ----- 1.240 0.792 0.509 RESID 37 (L): 1.589 -0.627 ----- 0.909 -1.093 0.747 RESID 38 (Q): -3.762 -0.463 ----- 1.022 0.326 0.010 RESID 39 (T): -2.619 -0.105 ----- 1.502 0.385 0.031 RESID 40 (E): -1.105 0.314 ----- -0.336 -1.623 0.907 RESID 41 (L): 0.739 0.494 ----- -2.067 -2.297 0.181 RESID 42 (S): -3.899 -0.236 ----- 2.094 0.286 -1.198 RESID 43 (G): 3.621 ----- ----- 1.226 ----- 0.644 RESID 44 (F): 5.469 0.312 ----- -1.851 -2.512 0.910 RESID 45 (L): -3.627 0.149 ----- -0.383 0.303 0.858 RESID 46 (D): 2.367 0.172 ----- 0.126 0.557 -0.283 RESID 47 (A): 3.958 0.142 ----- -2.006 -1.710 0.069 RESID 48 (Q): -0.577 0.062 ----- 0.950 2.604 -0.897 RESID 49 (K): 0.819 -0.248 ----- -0.218 -2.169 -0.262 RESID 50 (D): -3.284 -0.152 ----- -2.218 -0.038 -0.247 RESID 51 (V): -3.244 0.301 ----- -1.264 -0.051 -0.407 RESID 52 (D): -0.545 0.065 ----- -0.496 0.910 0.051 RESID 53 (A): 0.163 -0.124 ----- -0.225 0.234 -0.892 RESID 54 (V): 0.110 -0.202 ----- -0.125 -0.013 -0.495 RESID 55 (D): -0.347 -0.204 ----- -0.030 -0.098 -0.180 RESID 56 (K): -1.055 -0.242 ----- 0.815 -0.072 -0.276 RESID 57 (V): -2.790 -0.228 ----- 1.474 -0.335 -0.742 RESID 58 (M): -2.976 0.017 ----- -1.448 -0.515 0.184 RESID 59 (K): 1.417 0.050 ----- -0.069 0.720 0.878 RESID 60 (E): -1.304 -0.239 ----- 0.532 -1.297 -0.084 RESID 61 (L): -4.082 -0.170 ----- -0.311 -0.697 -0.810 RESID 62 (D): -3.871 0.084 ----- -0.970 0.727 -0.421 RESID 63 (E): 3.161 -0.280 ----- 0.721 -0.181 0.489 RESID 64 (N): -0.439 0.218 ----- -1.897 -1.133 -0.615 RESID 65 (G): -2.693 ----- ----- 0.504 ----- -1.215 RESID 66 (D): -4.832 0.174 ----- -0.567 -0.284 0.467 RESID 67 (G): 0.081 ----- ----- 0.296 ----- 0.167 RESID 68 (E): -1.140 0.167 ----- 0.047 1.146 0.236 RESID 69 (V): -1.634 0.352 ----- -0.167 -0.123 0.129 RESID 70 (D): 3.312 0.495 ----- -1.493 -1.038 0.201 RESID 71 (F): -1.216 0.360 ----- -0.558 1.170 0.584 RESID 72 (Q): -2.177 -0.371 ----- 1.608 0.604 -0.287 RESID 73 (E): 0.228 -0.027 ----- 0.280 1.055 0.450 RESID 74 (Y): 1.954 0.185 ----- -0.616 -1.333 0.488 RESID 75 (V): 1.975 -0.699 ----- 1.820 -0.647 0.693 RESID 76 (V): -0.899 -0.255 ----- 0.860 0.041 -0.587 RESID 77 (L): 0.884 0.273 ----- -0.047 0.389 -0.368 RESID 78 (V): 3.630 -0.342 ----- 2.024 0.850 1.211 RESID 79 (A): 1.519 -0.040 ----- 1.873 -0.455 1.946 RESID 80 (A): 0.488 0.112 ----- 0.380 -0.619 -0.192 RESID 81 (L): 2.580 0.183 ----- 0.586 0.160 0.582 RESID 82 (T): 1.915 1.752 ----- 2.908 -0.734 1.116 RESID 83 (V): 3.187 -0.529 ----- -0.309 0.612 0.099 RESID 84 (A): -6.061 0.602 ----- -1.496 2.756 -0.217 RESID 85 (C): -3.938 0.149 ----- -0.891 3.838 -0.110 RESID 86 (N): -1.068 0.143 ----- -1.450 4.156 -0.304 RESID 87 (N): 6.050 0.210 ----- 1.400 0.382 1.475 RESID 88 (F): -0.574 0.613 ----- 0.440 0.590 0.722 RESID 89 (F): -3.915 -0.613 ----- 0.744 1.002 -0.449 RESID 90 (W): 0.710 0.037 ----- 1.430 3.774 -0.113 RESID 91 (E): 0.218 -0.036 ----- 2.221 0.619 0.156 RESID 92 (N): 1.696 -0.009 ----- -1.068 0.248 0.178 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 90 Average Difference: -0.239 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 96 Average Difference: -0.025 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 91 Average Difference: -0.171 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 86 Average Difference: -0.040 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 90 Average Difference: -0.171 +/- 0.640 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.891 1.809 RESID 2 (S): HA 4.680 4.680 4.489 0.191 RESID 2 (S): CA 57.280 57.280 57.387 -0.107 RESID 2 (S): CB 65.190 65.190 64.623 0.567 RESID 2 (S): H 9.250 9.250 7.779 1.471 RESID 3 (E): N 122.910 122.910 122.468 0.442 RESID 3 (E): HA 4.110 4.110 4.041 0.069 RESID 3 (E): CA 60.480 60.480 59.354 1.126 RESID 3 (E): CB 29.010 29.010 29.787 -0.777 RESID 3 (E): H 9.250 9.250 8.756 0.494 RESID 4 (L): N 121.150 121.150 116.744 4.406 RESID 4 (L): HA 4.050 4.050 4.229 -0.179 RESID 4 (L): CA 57.690 57.690 57.463 0.227 RESID 4 (L): CB 42.150 42.150 41.092 1.058 RESID 4 (L): H 8.940 8.940 7.846 1.094 RESID 5 (E): N 118.630 118.630 119.784 -1.154 RESID 5 (E): HA 3.240 3.240 4.070 -0.830 RESID 5 (E): CA 59.710 59.710 59.119 0.591 RESID 5 (E): CB 28.970 28.970 28.986 -0.016 RESID 5 (E): H 7.840 7.840 8.422 -0.582 RESID 6 (T): N 116.040 116.040 115.306 0.734 RESID 6 (T): HA 4.000 4.000 4.072 -0.072 RESID 6 (T): CA 66.620 66.620 65.646 0.974 RESID 6 (T): CB 68.650 68.650 68.204 0.446 RESID 6 (T): H 8.430 8.430 7.847 0.583 RESID 7 (A): N 125.730 125.730 124.625 1.105 RESID 7 (A): HA 4.270 4.270 4.082 0.188 RESID 7 (A): CA 55.590 55.590 55.045 0.544 RESID 7 (A): CB 18.150 18.150 18.572 -0.422 RESID 7 (A): H 8.290 8.290 7.130 1.160 RESID 8 (M): N 115.120 115.120 115.893 -0.773 RESID 8 (M): HA 4.870 4.870 4.148 0.722 RESID 8 (M): CA 56.540 56.540 58.971 -2.431 RESID 8 (M): CB 28.950 28.950 31.857 -2.907 RESID 8 (M): H 8.100 8.100 7.542 0.558 RESID 9 (E): N 120.560 120.560 118.035 2.525 RESID 9 (E): HA 4.110 4.110 3.952 0.158 RESID 9 (E): CA 60.480 60.480 59.324 1.156 RESID 9 (E): CB 28.840 28.840 28.838 0.002 RESID 9 (E): H 8.710 8.710 7.818 0.892 RESID 10 (T): N 118.800 118.800 113.527 5.273 RESID 10 (T): HA 4.120 4.120 4.138 -0.018 RESID 10 (T): CA 67.230 67.230 65.365 1.865 RESID 10 (T): CB 67.570 67.570 68.542 -0.972 RESID 10 (T): H 8.470 8.470 7.817 0.653 RESID 11 (L): N 121.860 121.860 121.451 0.409 RESID 11 (L): HA 4.110 4.110 4.315 -0.205 RESID 11 (L): CA 60.480 60.480 57.994 2.486 RESID 11 (L): CB 41.940 41.940 40.632 1.308 RESID 11 (L): H 8.340 8.340 7.725 0.615 RESID 12 (I): N 121.270 121.270 117.834 3.436 RESID 12 (I): HA 3.550 3.550 4.128 -0.578 RESID 12 (I): CA 66.160 66.160 65.184 0.976 RESID 12 (I): CB 38.400 38.400 37.850 0.550 RESID 12 (I): H 8.480 8.480 8.100 0.380 RESID 13 (N): N 120.510 120.510 119.975 0.535 RESID 13 (N): HA 4.350 4.350 4.489 -0.139 RESID 13 (N): CA 56.490 56.490 56.306 0.184 RESID 13 (N): CB 37.940 37.940 37.725 0.215 RESID 13 (N): H 8.690 8.690 8.490 0.200 RESID 14 (V): N 121.990 121.990 118.191 3.799 RESID 14 (V): HA 3.870 3.870 3.970 -0.100 RESID 14 (V): CA 66.550 66.550 64.606 1.944 RESID 14 (V): CB 31.710 31.710 32.472 -0.762 RESID 14 (V): H 8.880 8.880 7.388 1.492 RESID 15 (F): N 120.470 120.470 120.210 0.260 RESID 15 (F): HA 3.570 3.570 3.684 -0.114 RESID 15 (F): CA 62.480 62.480 61.118 1.362 RESID 15 (F): CB 39.500 39.500 39.197 0.303 RESID 15 (F): H 7.480 7.480 7.903 -0.423 RESID 16 (H): N 118.280 118.280 116.210 2.070 RESID 16 (H): HA 5.250 5.250 4.443 0.807 RESID 16 (H): CA 54.970 54.970 57.729 -2.759 RESID 16 (H): CB 30.130 30.130 30.525 -0.395 RESID 16 (H): H 9.270 9.270 8.459 0.811 RESID 17 (A): N 121.080 121.080 123.628 -2.548 RESID 17 (A): HA 3.840 3.840 3.973 -0.133 RESID 17 (A): CA 54.440 54.440 54.414 0.026 RESID 17 (A): CB 17.600 17.600 18.757 -1.157 RESID 17 (A): H 8.160 8.160 7.399 0.761 RESID 18 (H): N 112.570 112.570 114.007 -1.437 RESID 18 (H): HA 4.350 4.350 4.661 -0.311 RESID 18 (H): CA 56.490 56.490 54.771 1.719 RESID 18 (H): CB 30.990 30.990 30.004 0.986 RESID 18 (H): H 7.410 7.410 7.538 -0.128 RESID 19 (S): HA 4.110 4.110 4.068 0.042 RESID 19 (S): CA 60.480 60.480 59.923 0.557 RESID 19 (S): CB 61.800 61.800 62.820 -1.020 RESID 20 (G): N 106.720 106.720 113.008 -6.288 RESID 20 (G): CA 45.240 45.240 45.158 0.082 RESID 20 (G): H 8.260 8.260 8.248 0.012 RESID 21 (K): N 120.240 120.240 122.084 -1.844 RESID 21 (K): HA 3.990 3.990 4.030 -0.040 RESID 21 (K): CA 58.460 58.460 58.599 -0.139 RESID 21 (K): CB 32.500 32.500 32.032 0.468 RESID 21 (K): H 7.640 7.640 7.587 0.053 RESID 22 (E): N 117.060 117.060 117.054 0.006 RESID 22 (E): HA 4.430 4.430 4.249 0.181 RESID 22 (E): CA 55.380 55.380 56.228 -0.848 RESID 22 (E): CB 31.040 31.040 29.519 1.521 RESID 22 (E): H 7.840 7.840 8.046 -0.206 RESID 23 (G): N 107.770 107.770 107.166 0.604 RESID 23 (G): CA 45.830 45.830 45.062 0.768 RESID 23 (G): H 8.100 8.100 7.723 0.377 RESID 24 (D): N 122.990 122.990 122.473 0.517 RESID 24 (D): HA 4.580 4.580 4.953 -0.373 RESID 24 (D): CA 53.610 53.610 53.180 0.430 RESID 24 (D): CB 42.360 42.360 41.263 1.097 RESID 24 (D): H 8.190 8.190 8.315 -0.125 RESID 25 (K): N 124.920 124.920 122.843 2.077 RESID 25 (K): HA 4.090 4.090 4.177 -0.087 RESID 25 (K): CA 57.370 57.370 58.096 -0.726 RESID 25 (K): CB 32.010 32.010 32.546 -0.536 RESID 25 (K): H 8.440 8.440 8.814 -0.374 RESID 26 (Y): N 117.220 117.220 115.080 2.140 RESID 26 (Y): HA 5.120 5.120 4.596 0.524 RESID 26 (Y): CA 57.380 57.380 58.645 -1.265 RESID 26 (Y): CB 37.700 37.700 38.224 -0.524 RESID 26 (Y): H 8.490 8.490 8.193 0.297 RESID 27 (K): N 118.300 118.300 116.999 1.301 RESID 27 (K): HA 5.490 5.490 5.381 0.109 RESID 27 (K): CA 53.820 53.820 54.024 -0.204 RESID 27 (K): CB 37.460 37.460 37.166 0.294 RESID 27 (K): H 7.870 7.870 7.485 0.385 RESID 28 (L): N 121.380 121.380 117.886 3.494 RESID 28 (L): HA 4.730 4.730 4.570 0.160 RESID 28 (L): CA 52.820 52.820 54.203 -1.383 RESID 28 (L): CB 46.370 46.370 45.827 0.543 RESID 28 (L): H 8.830 8.830 8.918 -0.088 RESID 29 (S): N 120.620 120.620 114.741 5.879 RESID 29 (S): HA 5.030 5.030 5.104 -0.074 RESID 29 (S): CA 57.890 57.890 57.151 0.739 RESID 29 (S): CB 64.270 64.270 65.282 -1.012 RESID 29 (S): H 8.940 8.940 8.557 0.383 RESID 30 (K): N 124.430 124.430 123.904 0.526 RESID 30 (K): HA 3.870 3.870 4.039 -0.169 RESID 30 (K): CA 61.630 61.630 60.228 1.402 RESID 30 (K): CB 31.710 31.710 32.673 -0.963 RESID 30 (K): H 8.820 8.820 8.139 0.681 RESID 31 (K): N 120.230 120.230 118.458 1.772 RESID 31 (K): HA 4.170 4.170 3.992 0.178 RESID 31 (K): CA 59.340 59.340 59.120 0.220 RESID 31 (K): CB 32.500 32.500 31.994 0.506 RESID 31 (K): H 8.730 8.730 7.440 1.290 RESID 32 (E): N 121.570 121.570 119.891 1.679 RESID 32 (E): HA 4.100 4.100 4.035 0.065 RESID 32 (E): CA 58.040 58.040 58.937 -0.897 RESID 32 (E): CB 28.670 28.670 29.200 -0.529 RESID 32 (E): H 7.780 7.780 8.164 -0.384 RESID 33 (L): N 121.620 121.620 119.765 1.855 RESID 33 (L): HA 4.000 4.000 3.983 0.017 RESID 33 (L): CA 57.290 57.290 57.527 -0.237 RESID 33 (L): CB 40.500 40.500 41.859 -1.359 RESID 33 (L): H 8.910 8.910 7.337 1.573 RESID 34 (K): N 120.460 120.460 119.415 1.045 RESID 34 (K): HA 3.620 3.620 3.999 -0.379 RESID 34 (K): CA 60.940 60.940 59.707 1.233 RESID 34 (K): CB 31.410 31.410 32.280 -0.870 RESID 34 (K): H 8.440 8.440 7.956 0.484 RESID 35 (E): N 117.190 117.190 119.336 -2.146 RESID 35 (E): HA 4.070 4.070 4.413 -0.343 RESID 35 (E): CA 59.270 59.270 58.860 0.410 RESID 35 (E): CB 29.030 29.030 29.543 -0.513 RESID 35 (E): H 7.200 7.200 7.685 -0.485 RESID 36 (L): N 122.760 122.760 117.890 4.870 RESID 36 (L): HA 3.760 3.760 4.318 -0.558 RESID 36 (L): CA 59.000 59.000 57.668 1.332 RESID 36 (L): CB 42.280 42.280 41.542 0.738 RESID 36 (L): H 8.310 8.310 7.541 0.769 RESID 37 (L): N 120.220 120.220 119.307 0.913 RESID 37 (L): HA 3.680 3.680 4.324 -0.644 RESID 37 (L): CA 58.320 58.320 57.490 0.830 RESID 37 (L): CB 41.520 41.520 42.574 -1.054 RESID 37 (L): H 8.820 8.820 8.350 0.470 RESID 38 (Q): N 113.470 113.470 117.047 -3.577 RESID 38 (Q): HA 3.760 3.760 4.181 -0.421 RESID 38 (Q): CA 59.000 59.000 58.073 0.927 RESID 38 (Q): CB 28.860 28.860 28.393 0.467 RESID 38 (Q): H 8.110 8.110 8.053 0.057 RESID 39 (T): N 109.960 109.960 112.552 -2.592 RESID 39 (T): HA 4.290 4.290 4.356 -0.066 RESID 39 (T): CA 64.560 64.560 63.601 0.959 RESID 39 (T): CB 69.750 69.750 69.296 0.454 RESID 39 (T): H 7.720 7.720 7.612 0.108 RESID 40 (E): N 118.420 118.420 119.474 -1.054 RESID 40 (E): HA 4.720 4.720 4.400 0.320 RESID 40 (E): CA 56.790 56.790 56.803 -0.013 RESID 40 (E): CB 30.200 30.200 32.103 -1.903 RESID 40 (E): H 9.020 9.020 7.960 1.060 RESID 41 (L): N 119.120 119.120 120.573 -1.453 RESID 41 (L): HA 5.130 5.130 4.610 0.520 RESID 41 (L): CA 53.160 53.160 53.572 -0.411 RESID 41 (L): CB 42.040 42.040 42.697 -0.656 RESID 41 (L): H 7.760 7.760 7.690 0.070 RESID 42 (S): N 112.960 112.960 116.017 -3.057 RESID 42 (S): HA 3.870 3.870 4.409 -0.539 RESID 42 (S): CA 61.630 61.630 57.742 3.888 RESID 42 (S): CB 62.790 62.790 61.977 0.813 RESID 42 (S): H 6.940 6.940 8.150 -1.210 RESID 43 (G): N 114.580 114.580 112.750 1.830 RESID 43 (G): CA 46.780 46.780 45.930 0.850 RESID 43 (G): H 9.250 9.250 8.811 0.439 RESID 44 (F): N 124.560 124.560 119.072 5.488 RESID 44 (F): HA 4.590 4.590 4.463 0.127 RESID 44 (F): CA 57.480 57.480 59.363 -1.883 RESID 44 (F): CB 35.950 35.950 38.366 -2.416 RESID 44 (F): H 8.320 8.320 7.490 0.830 RESID 45 (L): N 116.140 116.140 119.937 -3.797 RESID 45 (L): HA 4.170 4.170 4.045 0.125 RESID 45 (L): CA 57.370 57.370 57.695 -0.325 RESID 45 (L): CB 41.250 41.250 40.781 0.469 RESID 45 (L): H 8.650 8.650 8.147 0.503 RESID 46 (D): N 119.960 119.960 115.935 4.025 RESID 46 (D): HA 4.710 4.710 4.562 0.148 RESID 46 (D): CA 55.640 55.640 54.943 0.697 RESID 46 (D): CB 41.520 41.520 41.089 0.431 RESID 46 (D): H 7.730 7.730 7.742 -0.012 RESID 47 (A): N 124.260 124.260 121.802 2.458 RESID 47 (A): HA 4.620 4.620 4.629 -0.009 RESID 47 (A): CA 50.510 50.510 51.903 -1.393 RESID 47 (A): CB 18.850 18.850 20.001 -1.151 RESID 47 (A): H 7.740 7.740 7.500 0.240 RESID 48 (Q): N 117.380 117.380 123.754 -6.374 RESID 48 (Q): HA 4.090 4.090 4.402 -0.312 RESID 48 (Q): CA 57.370 57.370 55.296 2.074 RESID 48 (Q): CB 30.470 30.470 29.485 0.985 RESID 48 (Q): H 7.650 7.650 8.365 -0.715 RESID 49 (K): N 121.400 121.400 123.010 -1.610 RESID 49 (K): HA 4.130 4.130 4.246 -0.116 RESID 49 (K): CA 56.240 56.240 56.335 -0.095 RESID 49 (K): CB 30.920 30.920 32.937 -2.017 RESID 49 (K): H 8.000 8.000 8.540 -0.540 RESID 50 (D): N 119.180 119.180 122.748 -3.568 RESID 50 (D): HA 4.660 4.660 4.771 -0.111 RESID 50 (D): CA 51.600 51.600 54.031 -2.431 RESID 50 (D): CB 39.860 39.860 39.718 0.142 RESID 50 (D): H 7.500 7.500 7.789 -0.289 RESID 51 (V): N 122.100 122.100 125.568 -3.468 RESID 51 (V): HA 3.860 3.860 3.656 0.204 RESID 51 (V): CA 64.750 64.750 66.173 -1.423 RESID 51 (V): CB 31.970 31.970 31.789 0.181 RESID 51 (V): H 7.670 7.670 8.342 -0.672 RESID 52 (D): N 119.490 119.490 119.909 -0.419 RESID 52 (D): HA 4.350 4.350 4.333 0.017 RESID 52 (D): CA 57.160 57.160 57.532 -0.372 RESID 52 (D): CB 40.600 40.600 39.967 0.633 RESID 52 (D): H 8.130 8.130 8.434 -0.304 RESID 53 (A): N 122.220 122.220 121.763 0.457 RESID 53 (A): HA 4.020 4.020 4.219 -0.199 RESID 53 (A): CA 54.560 54.560 54.833 -0.273 RESID 53 (A): CB 18.740 18.740 18.664 0.076 RESID 53 (A): H 7.540 7.540 7.491 0.049 RESID 54 (V): N 118.080 118.080 119.048 -0.968 RESID 54 (V): HA 3.350 3.350 3.596 -0.246 RESID 54 (V): CA 66.580 66.580 66.624 -0.044 RESID 54 (V): CB 31.720 31.720 31.145 0.575 RESID 54 (V): H 7.310 7.310 8.281 -0.971 RESID 55 (D): N 119.630 119.630 119.188 0.442 RESID 55 (D): HA 4.280 4.280 4.448 -0.168 RESID 55 (D): CA 57.380 57.380 57.179 0.201 RESID 55 (D): CB 40.910 40.910 40.730 0.180 RESID 55 (D): H 8.530 8.530 8.747 -0.217 RESID 56 (K): N 118.060 118.060 120.096 -2.036 RESID 56 (K): HA 3.930 3.930 4.179 -0.249 RESID 56 (K): CA 59.820 59.820 58.791 1.029 RESID 56 (K): CB 32.500 32.500 32.405 0.095 RESID 56 (K): H 7.950 7.950 7.188 0.762 RESID 57 (V): N 119.310 119.310 121.210 -1.900 RESID 57 (V): HA 3.720 3.720 4.037 -0.317 RESID 57 (V): CA 66.060 66.060 64.451 1.609 RESID 57 (V): CB 32.090 32.090 31.741 0.349 RESID 57 (V): H 7.280 7.280 8.074 -0.794 RESID 58 (M): N 115.980 115.980 119.265 -3.285 RESID 58 (M): HA 4.090 4.090 4.052 0.038 RESID 58 (M): CA 57.370 57.370 59.201 -1.831 RESID 58 (M): CB 31.310 31.310 31.676 -0.366 RESID 58 (M): H 8.360 8.360 8.323 0.037 RESID 59 (K): N 118.900 118.900 117.424 1.476 RESID 59 (K): HA 4.070 4.070 4.048 0.022 RESID 59 (K): CA 59.270 59.270 59.245 0.025 RESID 59 (K): CB 32.510 32.510 31.817 0.693 RESID 59 (K): H 8.620 8.620 7.704 0.916 RESID 60 (E): N 119.830 119.830 121.289 -1.459 RESID 60 (E): HA 4.070 4.070 4.393 -0.323 RESID 60 (E): CA 59.270 59.270 58.693 0.577 RESID 60 (E): CB 28.660 28.660 30.127 -1.467 RESID 60 (E): H 7.430 7.430 7.542 -0.112 RESID 61 (L): N 116.920 116.920 121.473 -4.553 RESID 61 (L): HA 3.950 3.950 4.140 -0.190 RESID 61 (L): CA 57.270 57.270 57.641 -0.371 RESID 61 (L): CB 40.550 40.550 41.432 -0.882 RESID 61 (L): H 7.580 7.580 8.614 -1.034 RESID 62 (D): N 116.060 116.060 117.604 -1.544 RESID 62 (D): HA 4.460 4.460 4.374 0.086 RESID 62 (D): CA 56.160 56.160 56.797 -0.637 RESID 62 (D): CB 41.640 41.640 41.009 0.631 RESID 62 (D): H 7.610 7.610 8.372 -0.762 RESID 63 (E): N 118.870 118.870 115.322 3.548 RESID 63 (E): HA 4.100 4.100 4.352 -0.252 RESID 63 (E): CA 58.040 58.040 57.755 0.285 RESID 63 (E): CB 30.050 30.050 30.257 -0.207 RESID 63 (E): H 8.120 8.120 7.621 0.499 RESID 64 (N): N 117.720 117.720 117.869 -0.149 RESID 64 (N): HA 5.160 5.160 4.872 0.288 RESID 64 (N): CA 51.930 51.930 53.812 -1.882 RESID 64 (N): CB 38.650 38.650 38.996 -0.346 RESID 64 (N): H 7.720 7.720 8.058 -0.338 RESID 65 (G): N 107.110 107.110 110.545 -3.435 RESID 65 (G): CA 47.910 47.910 47.300 0.610 RESID 65 (G): H 7.750 7.750 8.587 -0.837 RESID 66 (D): N 115.600 115.600 120.523 -4.923 RESID 66 (D): HA 4.840 4.840 4.584 0.256 RESID 66 (D): CA 54.050 54.050 54.880 -0.831 RESID 66 (D): CB 40.600 40.600 40.558 0.042 RESID 66 (D): H 8.320 8.320 8.216 0.104 RESID 67 (G): N 109.220 109.220 108.632 0.588 RESID 67 (G): CA 44.810 44.810 44.702 0.108 RESID 67 (G): H 8.260 8.260 7.689 0.571 RESID 68 (E): N 117.450 117.450 118.985 -1.535 RESID 68 (E): HA 5.250 5.250 5.351 -0.101 RESID 68 (E): CA 54.970 54.970 55.421 -0.451 RESID 68 (E): CB 33.920 33.920 32.351 1.569 RESID 68 (E): H 8.500 8.500 8.397 0.103 RESID 69 (V): N 115.390 115.390 118.125 -2.735 RESID 69 (V): HA 4.970 4.970 4.732 0.238 RESID 69 (V): CA 59.130 59.130 59.164 -0.034 RESID 69 (V): CB 35.090 35.090 34.930 0.160 RESID 69 (V): H 9.190 9.190 9.174 0.016 RESID 70 (D): N 120.970 120.970 117.892 3.078 RESID 70 (D): HA 5.570 5.570 5.202 0.368 RESID 70 (D): CA 51.040 51.040 52.806 -1.766 RESID 70 (D): CB 42.740 42.740 43.253 -0.513 RESID 70 (D): H 8.300 8.300 8.148 0.152 RESID 71 (F): N 119.360 119.360 120.029 -0.669 RESID 71 (F): HA 3.480 3.480 3.032 0.448 RESID 71 (F): CA 61.500 61.500 62.326 -0.826 RESID 71 (F): CB 40.600 40.600 39.790 0.810 RESID 71 (F): H 9.520 9.520 8.951 0.569 RESID 72 (Q): N 116.880 116.880 118.765 -1.885 RESID 72 (Q): HA 3.420 3.420 3.920 -0.500 RESID 72 (Q): CA 60.780 60.780 59.083 1.697 RESID 72 (Q): CB 28.980 28.980 28.354 0.626 RESID 72 (Q): H 8.180 8.180 8.421 -0.241 RESID 73 (E): N 119.720 119.720 118.915 0.805 RESID 73 (E): HA 3.990 3.990 4.029 -0.039 RESID 73 (E): CA 59.190 59.190 58.629 0.561 RESID 73 (E): CB 30.470 30.470 29.286 1.184 RESID 73 (E): H 8.250 8.250 8.659 -0.409 RESID 74 (Y): N 122.440 122.440 121.887 0.553 RESID 74 (Y): HA 4.340 4.340 4.136 0.204 RESID 74 (Y): CA 60.270 60.270 61.101 -0.831 RESID 74 (Y): CB 36.820 36.820 38.111 -1.291 RESID 74 (Y): H 8.250 8.250 8.275 -0.025 RESID 75 (V): N 120.220 120.220 117.733 2.487 RESID 75 (V): HA 2.660 2.660 3.278 -0.618 RESID 75 (V): CA 66.980 66.980 65.877 1.103 RESID 75 (V): CB 30.480 30.480 31.494 -1.014 RESID 75 (V): H 8.010 8.010 7.667 0.343 RESID 76 (V): N 119.350 119.350 120.407 -1.057 RESID 76 (V): HA 3.350 3.350 3.685 -0.335 RESID 76 (V): CA 66.610 66.610 65.374 1.236 RESID 76 (V): CB 31.710 31.710 31.677 0.033 RESID 76 (V): H 7.540 7.540 7.750 -0.210 RESID 77 (L): N 121.420 121.420 120.705 0.715 RESID 77 (L): HA 4.180 4.180 3.835 0.345 RESID 77 (L): CA 58.260 58.260 58.547 -0.287 RESID 77 (L): CB 41.950 41.950 41.518 0.432 RESID 77 (L): H 7.760 7.760 8.365 -0.605 RESID 78 (V): N 119.530 119.530 114.072 5.458 RESID 78 (V): HA 3.440 3.440 3.725 -0.285 RESID 78 (V): CA 67.230 67.230 65.501 1.730 RESID 78 (V): CB 31.410 31.410 30.778 0.632 RESID 78 (V): H 8.370 8.370 7.172 1.198 RESID 79 (A): N 125.030 125.030 122.661 2.369 RESID 79 (A): HA 4.030 4.030 4.106 -0.076 RESID 79 (A): CA 56.070 56.070 54.227 1.843 RESID 79 (A): CB 18.020 18.020 18.194 -0.174 RESID 79 (A): H 9.070 9.070 7.063 2.007 RESID 80 (A): N 122.060 122.060 121.680 0.380 RESID 80 (A): HA 3.990 3.990 3.859 0.131 RESID 80 (A): CA 55.380 55.380 55.023 0.358 RESID 80 (A): CB 17.560 17.560 18.147 -0.587 RESID 80 (A): H 8.350 8.350 8.501 -0.151 RESID 81 (L): N 117.650 117.650 115.635 2.015 RESID 81 (L): HA 4.050 4.050 3.762 0.288 RESID 81 (L): CA 57.690 57.690 57.155 0.535 RESID 81 (L): CB 41.830 41.830 41.071 0.759 RESID 81 (L): H 8.060 8.060 7.427 0.633 RESID 82 (T): N 117.560 117.560 115.295 2.265 RESID 82 (T): HA 3.680 3.680 2.823 0.857 RESID 82 (T): CA 68.820 68.820 66.346 2.474 RESID 82 (T): CB 67.570 67.570 67.850 -0.281 RESID 82 (T): H 8.320 8.320 6.802 1.518 RESID 83 (V): N 121.390 121.390 117.236 4.154 RESID 83 (V): HA 3.090 3.090 3.595 -0.505 RESID 83 (V): CA 65.120 65.120 65.576 -0.456 RESID 83 (V): CB 30.880 30.880 30.957 -0.077 RESID 83 (V): H 8.000 8.000 7.596 0.404 RESID 84 (A): N 116.970 116.970 122.773 -5.803 RESID 84 (A): HA 4.580 4.580 4.037 0.543 RESID 84 (A): CA 53.640 53.640 55.033 -1.393 RESID 84 (A): CB 20.820 20.820 18.048 2.772 RESID 84 (A): H 7.100 7.100 7.440 -0.340 RESID 85 (C): N 112.170 112.170 115.083 -2.913 RESID 85 (C): HA 4.540 4.540 4.569 -0.029 RESID 85 (C): CA 60.330 60.330 59.100 1.230 RESID 85 (C): CB 32.390 32.390 27.674 4.716 RESID 85 (C): H 7.360 7.360 7.678 -0.318 RESID 86 (N): N 118.980 118.980 120.593 -1.613 RESID 86 (N): HA 4.480 4.480 4.826 -0.346 RESID 86 (N): CA 54.750 54.750 56.776 -2.026 RESID 86 (N): CB 42.110 42.110 38.990 3.120 RESID 86 (N): H 8.440 8.440 8.768 -0.328 RESID 87 (N): N 124.820 124.820 119.920 4.900 RESID 87 (N): HA 4.350 4.350 4.101 0.249 RESID 87 (N): CA 56.490 56.490 55.298 1.192 RESID 87 (N): CB 38.330 38.330 37.743 0.587 RESID 87 (N): H 9.210 9.210 7.589 1.621 RESID 88 (F): N 120.560 120.560 120.701 -0.141 RESID 88 (F): HA 4.110 4.110 3.386 0.724 RESID 88 (F): CA 60.480 60.480 59.613 0.867 RESID 88 (F): CB 39.460 39.460 38.659 0.801 RESID 88 (F): H 8.690 8.690 7.609 1.081 RESID 89 (F): N 112.650 112.650 117.342 -4.692 RESID 89 (F): HA 3.760 3.760 4.089 -0.329 RESID 89 (F): CA 59.000 59.000 58.712 0.288 RESID 89 (F): CB 39.020 39.020 38.225 0.795 RESID 89 (F): H 7.440 7.440 8.186 -0.746 RESID 90 (W): N 118.650 118.650 117.598 1.052 RESID 90 (W): HA 4.590 4.590 4.532 0.058 RESID 90 (W): CA 56.300 56.300 55.014 1.286 RESID 90 (W): CB 31.450 31.450 27.278 4.172 RESID 90 (W): H 7.360 7.360 7.164 0.196 RESID 91 (E): N 121.410 121.410 120.119 1.291 RESID 91 (E): HA 4.350 4.350 4.196 0.154 RESID 91 (E): CA 56.490 56.490 56.559 -0.068 RESID 91 (E): CB 30.470 30.470 29.879 0.591 RESID 91 (E): H 7.820 7.820 7.875 -0.055 RESID 92 (N): N 120.680 120.680 119.984 0.696 RESID 92 (N): HA 4.730 4.730 4.686 0.044 RESID 92 (N): CA 52.820 52.820 53.802 -0.982 RESID 92 (N): CB 39.010 39.010 38.725 0.284 RESID 92 (N): H 8.590 8.590 8.414 0.176 N HA C CA CB H RESID 3 (E): 0.442 0.069 ----- 1.126 -0.777 0.494 RESID 4 (L): 4.406 -0.179 ----- 0.227 1.058 1.094 RESID 5 (E): -1.154 -0.830 ----- 0.591 -0.016 -0.582 RESID 6 (T): 0.734 -0.072 ----- 0.974 0.446 0.583 RESID 7 (A): 1.105 0.188 ----- 0.544 -0.422 1.160 RESID 8 (M): -0.773 0.722 ----- -2.431 -2.907 0.558 RESID 9 (E): 2.525 0.158 ----- 1.156 0.002 0.892 RESID 10 (T): 5.273 -0.018 ----- 1.865 -0.972 0.653 RESID 11 (L): 0.409 -0.205 ----- 2.486 1.308 0.615 RESID 12 (I): 3.436 -0.578 ----- 0.976 0.550 0.380 RESID 13 (N): 0.535 -0.139 ----- 0.184 0.215 0.200 RESID 14 (V): 3.799 -0.100 ----- 1.944 -0.762 1.492 RESID 15 (F): 0.260 -0.114 ----- 1.362 0.303 -0.423 RESID 16 (H): 2.070 0.807 ----- -2.759 -0.395 0.811 RESID 17 (A): -2.548 -0.133 ----- 0.026 -1.157 0.761 RESID 18 (H): -1.437 -0.311 ----- 1.719 0.986 -0.128 RESID 19 (S): ----- 0.042 ----- 0.557 -1.020 ----- RESID 20 (G): -6.288 ----- ----- 0.082 ----- 0.012 RESID 21 (K): -1.844 -0.040 ----- -0.139 0.468 0.053 RESID 22 (E): 0.006 0.181 ----- -0.848 1.521 -0.206 RESID 23 (G): 0.604 ----- ----- 0.768 ----- 0.377 RESID 24 (D): 0.517 -0.373 ----- 0.430 1.097 -0.125 RESID 25 (K): 2.077 -0.087 ----- -0.726 -0.536 -0.374 RESID 26 (Y): 2.140 0.524 ----- -1.265 -0.524 0.297 RESID 27 (K): 1.301 0.109 ----- -0.204 0.294 0.385 RESID 28 (L): 3.494 0.160 ----- -1.383 0.543 -0.088 RESID 29 (S): 5.879 -0.074 ----- 0.739 -1.012 0.383 RESID 30 (K): 0.526 -0.169 ----- 1.402 -0.963 0.681 RESID 31 (K): 1.772 0.178 ----- 0.220 0.506 1.290 RESID 32 (E): 1.679 0.065 ----- -0.897 -0.529 -0.384 RESID 33 (L): 1.855 0.017 ----- -0.237 -1.359 1.573 RESID 34 (K): 1.045 -0.379 ----- 1.233 -0.870 0.484 RESID 35 (E): -2.146 -0.343 ----- 0.410 -0.513 -0.485 RESID 36 (L): 4.870 -0.558 ----- 1.332 0.738 0.769 RESID 37 (L): 0.913 -0.644 ----- 0.830 -1.054 0.470 RESID 38 (Q): -3.577 -0.421 ----- 0.927 0.467 0.057 RESID 39 (T): -2.592 -0.066 ----- 0.959 0.454 0.108 RESID 40 (E): -1.054 0.320 ----- -0.013 -1.903 1.060 RESID 41 (L): -1.453 0.520 ----- -0.411 -0.656 0.070 RESID 42 (S): -3.057 -0.539 ----- 3.888 0.813 -1.210 RESID 43 (G): 1.830 ----- ----- 0.850 ----- 0.439 RESID 44 (F): 5.488 0.127 ----- -1.883 -2.416 0.830 RESID 45 (L): -3.797 0.125 ----- -0.325 0.469 0.503 RESID 46 (D): 4.025 0.148 ----- 0.697 0.431 -0.012 RESID 47 (A): 2.458 -0.009 ----- -1.393 -1.151 0.240 RESID 48 (Q): -6.374 -0.312 ----- 2.074 0.985 -0.715 RESID 49 (K): -1.610 -0.116 ----- -0.095 -2.017 -0.540 RESID 50 (D): -3.568 -0.111 ----- -2.431 0.142 -0.289 RESID 51 (V): -3.468 0.204 ----- -1.423 0.181 -0.672 RESID 52 (D): -0.419 0.017 ----- -0.372 0.633 -0.304 RESID 53 (A): 0.457 -0.199 ----- -0.273 0.076 0.049 RESID 54 (V): -0.968 -0.246 ----- -0.044 0.575 -0.971 RESID 55 (D): 0.442 -0.168 ----- 0.201 0.180 -0.217 RESID 56 (K): -2.036 -0.249 ----- 1.029 0.095 0.762 RESID 57 (V): -1.900 -0.317 ----- 1.609 0.349 -0.794 RESID 58 (M): -3.285 0.038 ----- -1.831 -0.366 0.037 RESID 59 (K): 1.476 0.022 ----- 0.025 0.693 0.916 RESID 60 (E): -1.459 -0.323 ----- 0.577 -1.467 -0.112 RESID 61 (L): -4.553 -0.190 ----- -0.371 -0.882 -1.034 RESID 62 (D): -1.544 0.086 ----- -0.637 0.631 -0.762 RESID 63 (E): 3.548 -0.252 ----- 0.285 -0.207 0.499 RESID 64 (N): -0.149 0.288 ----- -1.882 -0.346 -0.338 RESID 65 (G): -3.435 ----- ----- 0.610 ----- -0.837 RESID 66 (D): -4.923 0.256 ----- -0.831 0.042 0.104 RESID 67 (G): 0.588 ----- ----- 0.108 ----- 0.571 RESID 68 (E): -1.535 -0.101 ----- -0.451 1.569 0.103 RESID 69 (V): -2.735 0.238 ----- -0.034 0.160 0.016 RESID 70 (D): 3.078 0.368 ----- -1.766 -0.513 0.152 RESID 71 (F): -0.669 0.448 ----- -0.826 0.810 0.569 RESID 72 (Q): -1.885 -0.500 ----- 1.697 0.626 -0.241 RESID 73 (E): 0.805 -0.039 ----- 0.561 1.184 -0.409 RESID 74 (Y): 0.553 0.204 ----- -0.831 -1.291 -0.025 RESID 75 (V): 2.487 -0.618 ----- 1.103 -1.014 0.343 RESID 76 (V): -1.057 -0.335 ----- 1.236 0.033 -0.210 RESID 77 (L): 0.715 0.345 ----- -0.287 0.432 -0.605 RESID 78 (V): 5.458 -0.285 ----- 1.730 0.632 1.198 RESID 79 (A): 2.369 -0.076 ----- 1.843 -0.174 2.007 RESID 80 (A): 0.380 0.131 ----- 0.358 -0.587 -0.151 RESID 81 (L): 2.015 0.288 ----- 0.535 0.759 0.633 RESID 82 (T): 2.265 0.857 ----- 2.474 -0.281 1.518 RESID 83 (V): 4.154 -0.505 ----- -0.456 -0.077 0.404 RESID 84 (A): -5.803 0.543 ----- -1.393 2.772 -0.340 RESID 85 (C): -2.913 -0.029 ----- 1.230 4.716 -0.318 RESID 86 (N): -1.613 -0.346 ----- -2.026 3.120 -0.328 RESID 87 (N): 4.900 0.249 ----- 1.192 0.587 1.621 RESID 88 (F): -0.141 0.724 ----- 0.867 0.801 1.081 RESID 89 (F): -4.692 -0.329 ----- 0.288 0.795 -0.746 RESID 90 (W): 1.052 0.058 ----- 1.286 4.172 0.196 RESID 91 (E): 1.291 0.154 ----- -0.068 0.591 -0.055 RESID 92 (N): 0.696 0.044 ----- -0.982 0.284 0.176 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 90 Average Difference: -0.151 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 96 Average Difference: -0.001 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 91 Average Difference: -0.210 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 86 Average Difference: -0.125 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 90 Average Difference: -0.213 +/- 0.667 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.831 1.869 RESID 2 (S): HA 4.680 4.680 4.526 0.154 RESID 2 (S): CA 57.280 57.280 58.118 -0.838 RESID 2 (S): CB 65.190 65.190 64.782 0.408 RESID 2 (S): H 9.250 9.250 8.184 1.066 RESID 3 (E): N 122.910 122.910 122.133 0.777 RESID 3 (E): HA 4.110 4.110 4.047 0.063 RESID 3 (E): CA 60.480 60.480 59.303 1.177 RESID 3 (E): CB 29.010 29.010 29.797 -0.787 RESID 3 (E): H 9.250 9.250 8.759 0.491 RESID 4 (L): N 121.150 121.150 116.773 4.377 RESID 4 (L): HA 4.050 4.050 4.222 -0.172 RESID 4 (L): CA 57.690 57.690 57.466 0.224 RESID 4 (L): CB 42.150 42.150 41.125 1.025 RESID 4 (L): H 8.940 8.940 7.841 1.099 RESID 5 (E): N 118.630 118.630 119.779 -1.149 RESID 5 (E): HA 3.240 3.240 4.075 -0.835 RESID 5 (E): CA 59.710 59.710 59.084 0.626 RESID 5 (E): CB 28.970 28.970 28.972 -0.002 RESID 5 (E): H 7.840 7.840 8.438 -0.598 RESID 6 (T): N 116.040 116.040 115.287 0.753 RESID 6 (T): HA 4.000 4.000 4.078 -0.078 RESID 6 (T): CA 66.620 66.620 65.584 1.036 RESID 6 (T): CB 68.650 68.650 68.191 0.459 RESID 6 (T): H 8.430 8.430 7.787 0.643 RESID 7 (A): N 125.730 125.730 124.904 0.826 RESID 7 (A): HA 4.270 4.270 4.116 0.154 RESID 7 (A): CA 55.590 55.590 55.023 0.567 RESID 7 (A): CB 18.150 18.150 18.528 -0.378 RESID 7 (A): H 8.290 8.290 7.150 1.140 RESID 8 (M): N 115.120 115.120 115.942 -0.822 RESID 8 (M): HA 4.870 4.870 4.152 0.718 RESID 8 (M): CA 56.540 56.540 58.824 -2.284 RESID 8 (M): CB 28.950 28.950 31.913 -2.963 RESID 8 (M): H 8.100 8.100 7.561 0.539 RESID 9 (E): N 120.560 120.560 118.966 1.594 RESID 9 (E): HA 4.110 4.110 4.024 0.086 RESID 9 (E): CA 60.480 60.480 59.279 1.201 RESID 9 (E): CB 28.840 28.840 28.972 -0.132 RESID 9 (E): H 8.710 8.710 7.850 0.860 RESID 10 (T): N 118.800 118.800 113.725 5.075 RESID 10 (T): HA 4.120 4.120 4.107 0.013 RESID 10 (T): CA 67.230 67.230 65.227 2.003 RESID 10 (T): CB 67.570 67.570 68.745 -1.175 RESID 10 (T): H 8.470 8.470 7.871 0.599 RESID 11 (L): N 121.860 121.860 121.272 0.588 RESID 11 (L): HA 4.110 4.110 4.290 -0.180 RESID 11 (L): CA 60.480 60.480 58.105 2.375 RESID 11 (L): CB 41.940 41.940 40.855 1.085 RESID 11 (L): H 8.340 8.340 7.831 0.509 RESID 12 (I): N 121.270 121.270 117.921 3.349 RESID 12 (I): HA 3.550 3.550 4.072 -0.522 RESID 12 (I): CA 66.160 66.160 65.377 0.783 RESID 12 (I): CB 38.400 38.400 37.817 0.583 RESID 12 (I): H 8.480 8.480 8.117 0.363 RESID 13 (N): N 120.510 120.510 119.908 0.602 RESID 13 (N): HA 4.350 4.350 4.498 -0.148 RESID 13 (N): CA 56.490 56.490 56.332 0.158 RESID 13 (N): CB 37.940 37.940 37.701 0.239 RESID 13 (N): H 8.690 8.690 8.606 0.084 RESID 14 (V): N 121.990 121.990 118.975 3.015 RESID 14 (V): HA 3.870 3.870 4.023 -0.153 RESID 14 (V): CA 66.550 66.550 63.868 2.682 RESID 14 (V): CB 31.710 31.710 32.111 -0.401 RESID 14 (V): H 8.880 8.880 7.452 1.428 RESID 15 (F): N 120.470 120.470 120.581 -0.111 RESID 15 (F): HA 3.570 3.570 3.726 -0.156 RESID 15 (F): CA 62.480 62.480 61.322 1.158 RESID 15 (F): CB 39.500 39.500 39.167 0.333 RESID 15 (F): H 7.480 7.480 8.241 -0.761 RESID 16 (H): N 118.280 118.280 117.663 0.617 RESID 16 (H): HA 5.250 5.250 4.409 0.841 RESID 16 (H): CA 54.970 54.970 57.578 -2.608 RESID 16 (H): CB 30.130 30.130 30.174 -0.044 RESID 16 (H): H 9.270 9.270 8.543 0.727 RESID 17 (A): N 121.080 121.080 121.014 0.066 RESID 17 (A): HA 3.840 3.840 3.959 -0.119 RESID 17 (A): CA 54.440 54.440 54.233 0.207 RESID 17 (A): CB 17.600 17.600 18.884 -1.284 RESID 17 (A): H 8.160 8.160 7.480 0.680 RESID 18 (H): N 112.570 112.570 112.493 0.077 RESID 18 (H): HA 4.350 4.350 4.673 -0.323 RESID 18 (H): CA 56.490 56.490 54.278 2.212 RESID 18 (H): CB 30.990 30.990 30.644 0.346 RESID 18 (H): H 7.410 7.410 7.551 -0.141 RESID 19 (S): HA 4.110 4.110 4.215 -0.105 RESID 19 (S): CA 60.480 60.480 57.051 3.429 RESID 19 (S): CB 61.800 61.800 64.609 -2.809 RESID 20 (G): N 106.720 106.720 110.653 -3.933 RESID 20 (G): CA 45.240 45.240 45.591 -0.351 RESID 20 (G): H 8.260 8.260 8.291 -0.031 RESID 21 (K): N 120.240 120.240 119.812 0.428 RESID 21 (K): HA 3.990 3.990 4.253 -0.263 RESID 21 (K): CA 58.460 58.460 57.243 1.217 RESID 21 (K): CB 32.500 32.500 32.343 0.157 RESID 21 (K): H 7.640 7.640 8.231 -0.591 RESID 22 (E): N 117.060 117.060 119.009 -1.949 RESID 22 (E): HA 4.430 4.430 4.155 0.275 RESID 22 (E): CA 55.380 55.380 57.516 -2.136 RESID 22 (E): CB 31.040 31.040 29.910 1.130 RESID 22 (E): H 7.840 7.840 8.393 -0.553 RESID 23 (G): N 107.770 107.770 103.758 4.012 RESID 23 (G): CA 45.830 45.830 44.843 0.987 RESID 23 (G): H 8.100 8.100 8.384 -0.284 RESID 24 (D): N 122.990 122.990 119.500 3.490 RESID 24 (D): HA 4.580 4.580 4.929 -0.349 RESID 24 (D): CA 53.610 53.610 52.757 0.853 RESID 24 (D): CB 42.360 42.360 43.725 -1.365 RESID 24 (D): H 8.190 8.190 7.813 0.377 RESID 25 (K): N 124.920 124.920 119.442 5.478 RESID 25 (K): HA 4.090 4.090 4.123 -0.033 RESID 25 (K): CA 57.370 57.370 57.304 0.066 RESID 25 (K): CB 32.010 32.010 32.555 -0.545 RESID 25 (K): H 8.440 8.440 8.566 -0.127 RESID 26 (Y): N 117.220 117.220 115.187 2.033 RESID 26 (Y): HA 5.120 5.120 4.791 0.329 RESID 26 (Y): CA 57.380 57.380 57.360 0.020 RESID 26 (Y): CB 37.700 37.700 37.747 -0.047 RESID 26 (Y): H 8.490 8.490 8.006 0.484 RESID 27 (K): N 118.300 118.300 118.531 -0.231 RESID 27 (K): HA 5.490 5.490 5.487 0.003 RESID 27 (K): CA 53.820 53.820 54.468 -0.648 RESID 27 (K): CB 37.460 37.460 36.895 0.564 RESID 27 (K): H 7.870 7.870 7.356 0.514 RESID 28 (L): N 121.380 121.380 121.085 0.295 RESID 28 (L): HA 4.730 4.730 4.616 0.114 RESID 28 (L): CA 52.820 52.820 54.421 -1.601 RESID 28 (L): CB 46.370 46.370 46.189 0.181 RESID 28 (L): H 8.830 8.830 8.887 -0.057 RESID 29 (S): N 120.620 120.620 116.766 3.854 RESID 29 (S): HA 5.030 5.030 4.937 0.093 RESID 29 (S): CA 57.890 57.890 58.510 -0.620 RESID 29 (S): CB 64.270 64.270 64.479 -0.209 RESID 29 (S): H 8.940 8.940 8.685 0.255 RESID 30 (K): N 124.430 124.430 122.847 1.583 RESID 30 (K): HA 3.870 3.870 4.113 -0.243 RESID 30 (K): CA 61.630 61.630 60.186 1.444 RESID 30 (K): CB 31.710 31.710 32.736 -1.026 RESID 30 (K): H 8.820 8.820 8.601 0.219 RESID 31 (K): N 120.230 120.230 118.739 1.491 RESID 31 (K): HA 4.170 4.170 3.920 0.250 RESID 31 (K): CA 59.340 59.340 59.205 0.135 RESID 31 (K): CB 32.500 32.500 31.793 0.707 RESID 31 (K): H 8.730 8.730 7.684 1.046 RESID 32 (E): N 121.570 121.570 119.759 1.811 RESID 32 (E): HA 4.100 4.100 4.011 0.089 RESID 32 (E): CA 58.040 58.040 59.094 -1.054 RESID 32 (E): CB 28.670 28.670 29.048 -0.378 RESID 32 (E): H 7.780 7.780 7.736 0.044 RESID 33 (L): N 121.620 121.620 119.025 2.595 RESID 33 (L): HA 4.000 4.000 3.847 0.153 RESID 33 (L): CA 57.290 57.290 57.719 -0.429 RESID 33 (L): CB 40.500 40.500 41.543 -1.043 RESID 33 (L): H 8.910 8.910 7.572 1.338 RESID 34 (K): N 120.460 120.460 118.758 1.702 RESID 34 (K): HA 3.620 3.620 4.019 -0.399 RESID 34 (K): CA 60.940 60.940 59.445 1.495 RESID 34 (K): CB 31.410 31.410 32.255 -0.845 RESID 34 (K): H 8.440 8.440 7.997 0.443 RESID 35 (E): N 117.190 117.190 118.640 -1.450 RESID 35 (E): HA 4.070 4.070 4.377 -0.307 RESID 35 (E): CA 59.270 59.270 59.000 0.270 RESID 35 (E): CB 29.030 29.030 29.956 -0.926 RESID 35 (E): H 7.200 7.200 7.821 -0.621 RESID 36 (L): N 122.760 122.760 117.788 4.972 RESID 36 (L): HA 3.760 3.760 4.245 -0.485 RESID 36 (L): CA 59.000 59.000 57.820 1.180 RESID 36 (L): CB 42.280 42.280 41.437 0.843 RESID 36 (L): H 8.310 8.310 7.577 0.733 RESID 37 (L): N 120.220 120.220 119.123 1.097 RESID 37 (L): HA 3.680 3.680 4.314 -0.634 RESID 37 (L): CA 58.320 58.320 57.469 0.851 RESID 37 (L): CB 41.520 41.520 42.529 -1.009 RESID 37 (L): H 8.820 8.820 8.257 0.563 RESID 38 (Q): N 113.470 113.470 117.095 -3.625 RESID 38 (Q): HA 3.760 3.760 4.184 -0.424 RESID 38 (Q): CA 59.000 59.000 58.153 0.847 RESID 38 (Q): CB 28.860 28.860 28.439 0.422 RESID 38 (Q): H 8.110 8.110 8.064 0.046 RESID 39 (T): N 109.960 109.960 112.901 -2.941 RESID 39 (T): HA 4.290 4.290 4.366 -0.076 RESID 39 (T): CA 64.560 64.560 63.627 0.933 RESID 39 (T): CB 69.750 69.750 69.532 0.218 RESID 39 (T): H 7.720 7.720 7.545 0.175 RESID 40 (E): N 118.420 118.420 119.373 -0.953 RESID 40 (E): HA 4.720 4.720 4.399 0.321 RESID 40 (E): CA 56.790 56.790 56.828 -0.038 RESID 40 (E): CB 30.200 30.200 31.951 -1.751 RESID 40 (E): H 9.020 9.020 7.948 1.072 RESID 41 (L): N 119.120 119.120 121.017 -1.897 RESID 41 (L): HA 5.130 5.130 4.611 0.519 RESID 41 (L): CA 53.160 53.160 53.492 -0.332 RESID 41 (L): CB 42.040 42.040 42.585 -0.545 RESID 41 (L): H 7.760 7.760 7.629 0.131 RESID 42 (S): N 112.960 112.960 116.531 -3.571 RESID 42 (S): HA 3.870 3.870 4.432 -0.562 RESID 42 (S): CA 61.630 61.630 57.738 3.892 RESID 42 (S): CB 62.790 62.790 61.081 1.709 RESID 42 (S): H 6.940 6.940 7.988 -1.048 RESID 43 (G): N 114.580 114.580 112.094 2.486 RESID 43 (G): CA 46.780 46.780 45.574 1.206 RESID 43 (G): H 9.250 9.250 8.668 0.582 RESID 44 (F): N 124.560 124.560 118.658 5.902 RESID 44 (F): HA 4.590 4.590 4.310 0.280 RESID 44 (F): CA 57.480 57.480 59.634 -2.154 RESID 44 (F): CB 35.950 35.950 38.803 -2.853 RESID 44 (F): H 8.320 8.320 7.652 0.668 RESID 45 (L): N 116.140 116.140 119.181 -3.041 RESID 45 (L): HA 4.170 4.170 4.029 0.141 RESID 45 (L): CA 57.370 57.370 57.938 -0.569 RESID 45 (L): CB 41.250 41.250 40.888 0.362 RESID 45 (L): H 8.650 8.650 7.717 0.933 RESID 46 (D): N 119.960 119.960 117.413 2.547 RESID 46 (D): HA 4.710 4.710 4.543 0.167 RESID 46 (D): CA 55.640 55.640 54.999 0.640 RESID 46 (D): CB 41.520 41.520 40.895 0.625 RESID 46 (D): H 7.730 7.730 8.026 -0.296 RESID 47 (A): N 124.260 124.260 119.882 4.378 RESID 47 (A): HA 4.620 4.620 4.553 0.067 RESID 47 (A): CA 50.510 50.510 52.341 -1.831 RESID 47 (A): CB 18.850 18.850 20.325 -1.475 RESID 47 (A): H 7.740 7.740 7.445 0.295 RESID 48 (Q): N 117.380 117.380 118.255 -0.875 RESID 48 (Q): HA 4.090 4.090 4.007 0.083 RESID 48 (Q): CA 57.370 57.370 56.493 0.877 RESID 48 (Q): CB 30.470 30.470 27.820 2.650 RESID 48 (Q): H 7.650 7.650 8.585 -0.935 RESID 49 (K): N 121.400 121.400 120.382 1.018 RESID 49 (K): HA 4.130 4.130 4.347 -0.217 RESID 49 (K): CA 56.240 56.240 56.344 -0.104 RESID 49 (K): CB 30.920 30.920 32.986 -2.066 RESID 49 (K): H 8.000 8.000 8.231 -0.231 RESID 50 (D): N 119.180 119.180 122.932 -3.752 RESID 50 (D): HA 4.660 4.660 4.862 -0.202 RESID 50 (D): CA 51.600 51.600 54.024 -2.424 RESID 50 (D): CB 39.860 39.860 39.661 0.199 RESID 50 (D): H 7.500 7.500 7.790 -0.290 RESID 51 (V): N 122.100 122.100 125.040 -2.940 RESID 51 (V): HA 3.860 3.860 3.630 0.230 RESID 51 (V): CA 64.750 64.750 66.141 -1.391 RESID 51 (V): CB 31.970 31.970 31.826 0.144 RESID 51 (V): H 7.670 7.670 8.568 -0.898 RESID 52 (D): N 119.490 119.490 119.908 -0.418 RESID 52 (D): HA 4.350 4.350 4.352 -0.002 RESID 52 (D): CA 57.160 57.160 57.566 -0.406 RESID 52 (D): CB 40.600 40.600 40.044 0.556 RESID 52 (D): H 8.130 8.130 8.470 -0.340 RESID 53 (A): N 122.220 122.220 121.954 0.266 RESID 53 (A): HA 4.020 4.020 4.300 -0.280 RESID 53 (A): CA 54.560 54.560 54.886 -0.326 RESID 53 (A): CB 18.740 18.740 18.886 -0.146 RESID 53 (A): H 7.540 7.540 7.645 -0.105 RESID 54 (V): N 118.080 118.080 119.154 -1.074 RESID 54 (V): HA 3.350 3.350 3.521 -0.171 RESID 54 (V): CA 66.580 66.580 66.820 -0.240 RESID 54 (V): CB 31.720 31.720 31.450 0.270 RESID 54 (V): H 7.310 7.310 8.296 -0.986 RESID 55 (D): N 119.630 119.630 119.556 0.074 RESID 55 (D): HA 4.280 4.280 4.473 -0.193 RESID 55 (D): CA 57.380 57.380 57.269 0.112 RESID 55 (D): CB 40.910 40.910 40.728 0.182 RESID 55 (D): H 8.530 8.530 8.818 -0.288 RESID 56 (K): N 118.060 118.060 119.940 -1.880 RESID 56 (K): HA 3.930 3.930 4.056 -0.126 RESID 56 (K): CA 59.820 59.820 59.504 0.316 RESID 56 (K): CB 32.500 32.500 32.631 -0.131 RESID 56 (K): H 7.950 7.950 7.419 0.531 RESID 57 (V): N 119.310 119.310 121.054 -1.744 RESID 57 (V): HA 3.720 3.720 3.856 -0.136 RESID 57 (V): CA 66.060 66.060 64.986 1.074 RESID 57 (V): CB 32.090 32.090 32.203 -0.113 RESID 57 (V): H 7.280 7.280 8.097 -0.817 RESID 58 (M): N 115.980 115.980 118.826 -2.846 RESID 58 (M): HA 4.090 4.090 4.030 0.060 RESID 58 (M): CA 57.370 57.370 58.982 -1.612 RESID 58 (M): CB 31.310 31.310 31.826 -0.516 RESID 58 (M): H 8.360 8.360 8.087 0.273 RESID 59 (K): N 118.900 118.900 117.168 1.732 RESID 59 (K): HA 4.070 4.070 4.053 0.017 RESID 59 (K): CA 59.270 59.270 59.192 0.078 RESID 59 (K): CB 32.510 32.510 31.801 0.709 RESID 59 (K): H 8.620 8.620 7.795 0.825 RESID 60 (E): N 119.830 119.830 121.384 -1.554 RESID 60 (E): HA 4.070 4.070 4.351 -0.281 RESID 60 (E): CA 59.270 59.270 58.654 0.616 RESID 60 (E): CB 28.660 28.660 30.241 -1.581 RESID 60 (E): H 7.430 7.430 7.549 -0.119 RESID 61 (L): N 116.920 116.920 121.528 -4.608 RESID 61 (L): HA 3.950 3.950 4.124 -0.174 RESID 61 (L): CA 57.270 57.270 57.714 -0.444 RESID 61 (L): CB 40.550 40.550 41.298 -0.748 RESID 61 (L): H 7.580 7.580 8.672 -1.092 RESID 62 (D): N 116.060 116.060 118.426 -2.366 RESID 62 (D): HA 4.460 4.460 4.396 0.064 RESID 62 (D): CA 56.160 56.160 56.931 -0.771 RESID 62 (D): CB 41.640 41.640 40.965 0.675 RESID 62 (D): H 7.610 7.610 8.101 -0.491 RESID 63 (E): N 118.870 118.870 115.315 3.555 RESID 63 (E): HA 4.100 4.100 4.314 -0.214 RESID 63 (E): CA 58.040 58.040 57.974 0.066 RESID 63 (E): CB 30.050 30.050 30.023 0.027 RESID 63 (E): H 8.120 8.120 7.661 0.459 RESID 64 (N): N 117.720 117.720 119.087 -1.367 RESID 64 (N): HA 5.160 5.160 4.818 0.342 RESID 64 (N): CA 51.930 51.930 54.015 -2.085 RESID 64 (N): CB 38.650 38.650 38.934 -0.284 RESID 64 (N): H 7.720 7.720 8.306 -0.586 RESID 65 (G): N 107.110 107.110 109.501 -2.391 RESID 65 (G): CA 47.910 47.910 46.891 1.019 RESID 65 (G): H 7.750 7.750 8.696 -0.946 RESID 66 (D): N 115.600 115.600 120.357 -4.757 RESID 66 (D): HA 4.840 4.840 4.766 0.074 RESID 66 (D): CA 54.050 54.050 54.131 -0.081 RESID 66 (D): CB 40.600 40.600 40.867 -0.267 RESID 66 (D): H 8.320 8.320 7.607 0.713 RESID 67 (G): N 109.220 109.220 108.784 0.436 RESID 67 (G): CA 44.810 44.810 44.624 0.186 RESID 67 (G): H 8.260 8.260 8.081 0.179 RESID 68 (E): N 117.450 117.450 118.986 -1.536 RESID 68 (E): HA 5.250 5.250 5.035 0.215 RESID 68 (E): CA 54.970 54.970 55.273 -0.303 RESID 68 (E): CB 33.920 33.920 32.917 1.003 RESID 68 (E): H 8.500 8.500 8.395 0.105 RESID 69 (V): N 115.390 115.390 115.221 0.169 RESID 69 (V): HA 4.970 4.970 4.728 0.242 RESID 69 (V): CA 59.130 59.130 59.993 -0.863 RESID 69 (V): CB 35.090 35.090 34.764 0.326 RESID 69 (V): H 9.190 9.190 9.213 -0.023 RESID 70 (D): N 120.970 120.970 117.437 3.533 RESID 70 (D): HA 5.570 5.570 5.370 0.200 RESID 70 (D): CA 51.040 51.040 52.616 -1.576 RESID 70 (D): CB 42.740 42.740 43.218 -0.478 RESID 70 (D): H 8.300 8.300 8.227 0.073 RESID 71 (F): N 119.360 119.360 119.731 -0.371 RESID 71 (F): HA 3.480 3.480 3.061 0.419 RESID 71 (F): CA 61.500 61.500 62.197 -0.697 RESID 71 (F): CB 40.600 40.600 39.783 0.817 RESID 71 (F): H 9.520 9.520 9.022 0.498 RESID 72 (Q): N 116.880 116.880 118.659 -1.779 RESID 72 (Q): HA 3.420 3.420 3.738 -0.318 RESID 72 (Q): CA 60.780 60.780 58.977 1.803 RESID 72 (Q): CB 28.980 28.980 28.425 0.555 RESID 72 (Q): H 8.180 8.180 8.343 -0.163 RESID 73 (E): N 119.720 119.720 119.183 0.537 RESID 73 (E): HA 3.990 3.990 4.004 -0.014 RESID 73 (E): CA 59.190 59.190 59.176 0.014 RESID 73 (E): CB 30.470 30.470 29.362 1.108 RESID 73 (E): H 8.250 8.250 8.334 -0.084 RESID 74 (Y): N 122.440 122.440 121.328 1.112 RESID 74 (Y): HA 4.340 4.340 4.168 0.172 RESID 74 (Y): CA 60.270 60.270 60.974 -0.704 RESID 74 (Y): CB 36.820 36.820 38.118 -1.298 RESID 74 (Y): H 8.250 8.250 8.310 -0.060 RESID 75 (V): N 120.220 120.220 117.703 2.517 RESID 75 (V): HA 2.660 2.660 3.233 -0.573 RESID 75 (V): CA 66.980 66.980 65.912 1.068 RESID 75 (V): CB 30.480 30.480 31.319 -0.839 RESID 75 (V): H 8.010 8.010 7.743 0.267 RESID 76 (V): N 119.350 119.350 120.285 -0.935 RESID 76 (V): HA 3.350 3.350 3.660 -0.310 RESID 76 (V): CA 66.610 66.610 65.714 0.896 RESID 76 (V): CB 31.710 31.710 32.088 -0.378 RESID 76 (V): H 7.540 7.540 7.551 -0.011 RESID 77 (L): N 121.420 121.420 120.765 0.655 RESID 77 (L): HA 4.180 4.180 3.805 0.375 RESID 77 (L): CA 58.260 58.260 58.558 -0.298 RESID 77 (L): CB 41.950 41.950 41.531 0.420 RESID 77 (L): H 7.760 7.760 8.308 -0.548 RESID 78 (V): N 119.530 119.530 114.878 4.652 RESID 78 (V): HA 3.440 3.440 3.679 -0.239 RESID 78 (V): CA 67.230 67.230 65.847 1.383 RESID 78 (V): CB 31.410 31.410 31.024 0.386 RESID 78 (V): H 8.370 8.370 7.123 1.247 RESID 79 (A): N 125.030 125.030 122.548 2.482 RESID 79 (A): HA 4.030 4.030 4.031 -0.001 RESID 79 (A): CA 56.070 56.070 54.400 1.671 RESID 79 (A): CB 18.020 18.020 18.069 -0.049 RESID 79 (A): H 9.070 9.070 7.005 2.065 RESID 80 (A): N 122.060 122.060 121.595 0.465 RESID 80 (A): HA 3.990 3.990 3.857 0.133 RESID 80 (A): CA 55.380 55.380 55.015 0.365 RESID 80 (A): CB 17.560 17.560 18.149 -0.589 RESID 80 (A): H 8.350 8.350 8.518 -0.168 RESID 81 (L): N 117.650 117.650 115.423 2.227 RESID 81 (L): HA 4.050 4.050 3.822 0.228 RESID 81 (L): CA 57.690 57.690 57.268 0.422 RESID 81 (L): CB 41.830 41.830 41.371 0.459 RESID 81 (L): H 8.060 8.060 7.439 0.621 RESID 82 (T): N 117.560 117.560 115.585 1.975 RESID 82 (T): HA 3.680 3.680 2.370 1.310 RESID 82 (T): CA 68.820 68.820 66.056 2.764 RESID 82 (T): CB 67.570 67.570 68.364 -0.794 RESID 82 (T): H 8.320 8.320 6.991 1.329 RESID 83 (V): N 121.390 121.390 117.890 3.500 RESID 83 (V): HA 3.090 3.090 3.684 -0.594 RESID 83 (V): CA 65.120 65.120 65.048 0.072 RESID 83 (V): CB 30.880 30.880 30.359 0.521 RESID 83 (V): H 8.000 8.000 7.643 0.357 RESID 84 (A): N 116.970 116.970 122.240 -5.270 RESID 84 (A): HA 4.580 4.580 4.019 0.561 RESID 84 (A): CA 53.640 53.640 55.102 -1.462 RESID 84 (A): CB 20.820 20.820 18.128 2.692 RESID 84 (A): H 7.100 7.100 7.166 -0.066 RESID 85 (C): N 112.170 112.170 114.700 -2.530 RESID 85 (C): HA 4.540 4.540 4.518 0.022 RESID 85 (C): CA 60.330 60.330 60.509 -0.179 RESID 85 (C): CB 32.390 32.390 28.981 3.409 RESID 85 (C): H 7.360 7.360 7.478 -0.118 RESID 86 (N): N 118.980 118.980 118.626 0.354 RESID 86 (N): HA 4.480 4.480 4.538 -0.058 RESID 86 (N): CA 54.750 54.750 55.817 -1.067 RESID 86 (N): CB 42.110 42.110 38.308 3.802 RESID 86 (N): H 8.440 8.440 8.618 -0.178 RESID 87 (N): N 124.820 124.820 119.298 5.522 RESID 87 (N): HA 4.350 4.350 4.288 0.062 RESID 87 (N): CA 56.490 56.490 55.387 1.103 RESID 87 (N): CB 38.330 38.330 37.821 0.509 RESID 87 (N): H 9.210 9.210 7.518 1.692 RESID 88 (F): N 120.560 120.560 119.929 0.631 RESID 88 (F): HA 4.110 4.110 3.141 0.969 RESID 88 (F): CA 60.480 60.480 60.295 0.185 RESID 88 (F): CB 39.460 39.460 38.726 0.734 RESID 88 (F): H 8.690 8.690 7.448 1.242 RESID 89 (F): N 112.650 112.650 116.634 -3.984 RESID 89 (F): HA 3.760 3.760 4.392 -0.632 RESID 89 (F): CA 59.000 59.000 58.529 0.471 RESID 89 (F): CB 39.020 39.020 37.859 1.161 RESID 89 (F): H 7.440 7.440 7.702 -0.262 RESID 90 (W): N 118.650 118.650 117.477 1.173 RESID 90 (W): HA 4.590 4.590 4.530 0.060 RESID 90 (W): CA 56.300 56.300 54.811 1.489 RESID 90 (W): CB 31.450 31.450 27.161 4.289 RESID 90 (W): H 7.360 7.360 7.306 0.054 RESID 91 (E): N 121.410 121.410 120.529 0.881 RESID 91 (E): HA 4.350 4.350 4.181 0.169 RESID 91 (E): CA 56.490 56.490 56.006 0.484 RESID 91 (E): CB 30.470 30.470 29.887 0.583 RESID 91 (E): H 7.820 7.820 7.869 -0.049 RESID 92 (N): N 120.680 120.680 119.835 0.845 RESID 92 (N): HA 4.730 4.730 4.770 -0.040 RESID 92 (N): CA 52.820 52.820 53.184 -0.364 RESID 92 (N): CB 39.010 39.010 38.883 0.126 RESID 92 (N): H 8.590 8.590 8.620 -0.030 N HA C CA CB H RESID 3 (E): 0.777 0.063 ----- 1.177 -0.787 0.491 RESID 4 (L): 4.377 -0.172 ----- 0.224 1.025 1.099 RESID 5 (E): -1.149 -0.835 ----- 0.626 -0.002 -0.598 RESID 6 (T): 0.753 -0.078 ----- 1.036 0.459 0.643 RESID 7 (A): 0.826 0.154 ----- 0.567 -0.378 1.140 RESID 8 (M): -0.822 0.718 ----- -2.284 -2.963 0.539 RESID 9 (E): 1.594 0.086 ----- 1.201 -0.132 0.860 RESID 10 (T): 5.075 0.013 ----- 2.003 -1.175 0.599 RESID 11 (L): 0.588 -0.180 ----- 2.375 1.085 0.509 RESID 12 (I): 3.349 -0.522 ----- 0.783 0.583 0.363 RESID 13 (N): 0.602 -0.148 ----- 0.158 0.239 0.084 RESID 14 (V): 3.015 -0.153 ----- 2.682 -0.401 1.428 RESID 15 (F): -0.111 -0.156 ----- 1.158 0.333 -0.761 RESID 16 (H): 0.617 0.841 ----- -2.608 -0.044 0.727 RESID 17 (A): 0.066 -0.119 ----- 0.207 -1.284 0.680 RESID 18 (H): 0.077 -0.323 ----- 2.212 0.346 -0.141 RESID 19 (S): ----- -0.105 ----- 3.429 -2.809 ----- RESID 20 (G): -3.933 ----- ----- -0.351 ----- -0.031 RESID 21 (K): 0.428 -0.263 ----- 1.217 0.157 -0.591 RESID 22 (E): -1.949 0.275 ----- -2.136 1.130 -0.553 RESID 23 (G): 4.012 ----- ----- 0.987 ----- -0.284 RESID 24 (D): 3.490 -0.349 ----- 0.853 -1.365 0.377 RESID 25 (K): 5.478 -0.033 ----- 0.066 -0.545 -0.127 RESID 26 (Y): 2.033 0.329 ----- 0.020 -0.047 0.484 RESID 27 (K): -0.231 0.003 ----- -0.648 0.564 0.514 RESID 28 (L): 0.295 0.114 ----- -1.601 0.181 -0.057 RESID 29 (S): 3.854 0.093 ----- -0.620 -0.209 0.255 RESID 30 (K): 1.583 -0.243 ----- 1.444 -1.026 0.219 RESID 31 (K): 1.491 0.250 ----- 0.135 0.707 1.046 RESID 32 (E): 1.811 0.089 ----- -1.054 -0.378 0.044 RESID 33 (L): 2.595 0.153 ----- -0.429 -1.043 1.338 RESID 34 (K): 1.702 -0.399 ----- 1.495 -0.845 0.443 RESID 35 (E): -1.450 -0.307 ----- 0.270 -0.926 -0.621 RESID 36 (L): 4.972 -0.485 ----- 1.180 0.843 0.733 RESID 37 (L): 1.097 -0.634 ----- 0.851 -1.009 0.563 RESID 38 (Q): -3.625 -0.424 ----- 0.847 0.422 0.046 RESID 39 (T): -2.941 -0.076 ----- 0.933 0.218 0.175 RESID 40 (E): -0.953 0.321 ----- -0.038 -1.751 1.072 RESID 41 (L): -1.897 0.519 ----- -0.332 -0.545 0.131 RESID 42 (S): -3.571 -0.562 ----- 3.892 1.709 -1.048 RESID 43 (G): 2.486 ----- ----- 1.206 ----- 0.582 RESID 44 (F): 5.902 0.280 ----- -2.154 -2.853 0.668 RESID 45 (L): -3.041 0.141 ----- -0.569 0.362 0.933 RESID 46 (D): 2.547 0.167 ----- 0.640 0.625 -0.296 RESID 47 (A): 4.378 0.067 ----- -1.831 -1.475 0.295 RESID 48 (Q): -0.875 0.083 ----- 0.877 2.650 -0.935 RESID 49 (K): 1.018 -0.217 ----- -0.104 -2.066 -0.231 RESID 50 (D): -3.752 -0.202 ----- -2.424 0.199 -0.290 RESID 51 (V): -2.940 0.230 ----- -1.391 0.144 -0.898 RESID 52 (D): -0.418 -0.002 ----- -0.406 0.556 -0.340 RESID 53 (A): 0.266 -0.280 ----- -0.326 -0.146 -0.105 RESID 54 (V): -1.074 -0.171 ----- -0.240 0.270 -0.986 RESID 55 (D): 0.074 -0.193 ----- 0.112 0.182 -0.288 RESID 56 (K): -1.880 -0.126 ----- 0.316 -0.131 0.531 RESID 57 (V): -1.744 -0.136 ----- 1.074 -0.113 -0.817 RESID 58 (M): -2.846 0.060 ----- -1.612 -0.516 0.273 RESID 59 (K): 1.732 0.017 ----- 0.078 0.709 0.825 RESID 60 (E): -1.554 -0.281 ----- 0.616 -1.581 -0.119 RESID 61 (L): -4.608 -0.174 ----- -0.444 -0.748 -1.092 RESID 62 (D): -2.366 0.064 ----- -0.771 0.675 -0.491 RESID 63 (E): 3.555 -0.214 ----- 0.066 0.027 0.459 RESID 64 (N): -1.367 0.342 ----- -2.085 -0.284 -0.586 RESID 65 (G): -2.391 ----- ----- 1.019 ----- -0.946 RESID 66 (D): -4.757 0.074 ----- -0.081 -0.267 0.713 RESID 67 (G): 0.436 ----- ----- 0.186 ----- 0.179 RESID 68 (E): -1.536 0.215 ----- -0.303 1.003 0.105 RESID 69 (V): 0.169 0.242 ----- -0.863 0.326 -0.023 RESID 70 (D): 3.533 0.200 ----- -1.576 -0.478 0.073 RESID 71 (F): -0.371 0.419 ----- -0.697 0.817 0.498 RESID 72 (Q): -1.779 -0.318 ----- 1.803 0.555 -0.163 RESID 73 (E): 0.537 -0.014 ----- 0.014 1.108 -0.084 RESID 74 (Y): 1.112 0.172 ----- -0.704 -1.298 -0.060 RESID 75 (V): 2.517 -0.573 ----- 1.068 -0.839 0.267 RESID 76 (V): -0.935 -0.310 ----- 0.896 -0.378 -0.011 RESID 77 (L): 0.655 0.375 ----- -0.298 0.420 -0.548 RESID 78 (V): 4.652 -0.239 ----- 1.383 0.386 1.247 RESID 79 (A): 2.482 -0.001 ----- 1.671 -0.049 2.065 RESID 80 (A): 0.465 0.133 ----- 0.365 -0.589 -0.168 RESID 81 (L): 2.227 0.228 ----- 0.422 0.459 0.621 RESID 82 (T): 1.975 1.310 ----- 2.764 -0.794 1.329 RESID 83 (V): 3.500 -0.594 ----- 0.072 0.521 0.357 RESID 84 (A): -5.270 0.561 ----- -1.462 2.692 -0.066 RESID 85 (C): -2.530 0.022 ----- -0.179 3.409 -0.118 RESID 86 (N): 0.354 -0.058 ----- -1.067 3.802 -0.178 RESID 87 (N): 5.522 0.062 ----- 1.103 0.509 1.692 RESID 88 (F): 0.631 0.969 ----- 0.185 0.734 1.242 RESID 89 (F): -3.984 -0.632 ----- 0.471 1.161 -0.262 RESID 90 (W): 1.173 0.060 ----- 1.489 4.289 0.054 RESID 91 (E): 0.881 0.169 ----- 0.484 0.583 -0.049 RESID 92 (N): 0.845 -0.040 ----- -0.364 0.126 -0.030 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 90 Average Difference: -0.438 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 96 Average Difference: -0.011 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 91 Average Difference: -0.214 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 86 Average Difference: -0.063 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 90 Average Difference: -0.196 +/- 0.654 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.700 118.700 116.228 2.472 RESID 2 (S): HA 4.680 4.680 4.520 0.160 RESID 2 (S): CA 57.280 57.280 56.906 0.374 RESID 2 (S): CB 65.190 65.190 64.931 0.259 RESID 2 (S): H 9.250 9.250 7.869 1.381 RESID 3 (E): N 122.910 122.910 122.225 0.685 RESID 3 (E): HA 4.110 4.110 4.076 0.034 RESID 3 (E): CA 60.480 60.480 59.083 1.397 RESID 3 (E): CB 29.010 29.010 29.804 -0.794 RESID 3 (E): H 9.250 9.250 8.683 0.567 RESID 4 (L): N 121.150 121.150 117.735 3.415 RESID 4 (L): HA 4.050 4.050 4.133 -0.083 RESID 4 (L): CA 57.690 57.690 57.559 0.132 RESID 4 (L): CB 42.150 42.150 41.060 1.090 RESID 4 (L): H 8.940 8.940 7.917 1.023 RESID 5 (E): N 118.630 118.630 119.260 -0.630 RESID 5 (E): HA 3.240 3.240 4.054 -0.814 RESID 5 (E): CA 59.710 59.710 59.443 0.267 RESID 5 (E): CB 28.970 28.970 29.052 -0.082 RESID 5 (E): H 7.840 7.840 8.581 -0.741 RESID 6 (T): N 116.040 116.040 115.524 0.516 RESID 6 (T): HA 4.000 4.000 4.050 -0.050 RESID 6 (T): CA 66.620 66.620 65.041 1.579 RESID 6 (T): CB 68.650 68.650 68.615 0.035 RESID 6 (T): H 8.430 8.430 8.000 0.430 RESID 7 (A): N 125.730 125.730 125.156 0.574 RESID 7 (A): HA 4.270 4.270 4.117 0.153 RESID 7 (A): CA 55.590 55.590 54.937 0.653 RESID 7 (A): CB 18.150 18.150 18.628 -0.478 RESID 7 (A): H 8.290 8.290 7.240 1.050 RESID 8 (M): N 115.120 115.120 116.037 -0.917 RESID 8 (M): HA 4.870 4.870 4.181 0.689 RESID 8 (M): CA 56.540 56.540 58.822 -2.282 RESID 8 (M): CB 28.950 28.950 32.023 -3.073 RESID 8 (M): H 8.100 8.100 7.632 0.468 RESID 9 (E): N 120.560 120.560 118.914 1.646 RESID 9 (E): HA 4.110 4.110 4.040 0.070 RESID 9 (E): CA 60.480 60.480 59.424 1.056 RESID 9 (E): CB 28.840 28.840 28.899 -0.059 RESID 9 (E): H 8.710 8.710 7.968 0.742 RESID 10 (T): N 118.800 118.800 113.217 5.583 RESID 10 (T): HA 4.120 4.120 4.147 -0.027 RESID 10 (T): CA 67.230 67.230 65.175 2.055 RESID 10 (T): CB 67.570 67.570 68.772 -1.202 RESID 10 (T): H 8.470 8.470 7.803 0.667 RESID 11 (L): N 121.860 121.860 120.935 0.925 RESID 11 (L): HA 4.110 4.110 4.276 -0.166 RESID 11 (L): CA 60.480 60.480 57.866 2.614 RESID 11 (L): CB 41.940 41.940 40.720 1.220 RESID 11 (L): H 8.340 8.340 7.819 0.521 RESID 12 (I): N 121.270 121.270 117.667 3.603 RESID 12 (I): HA 3.550 3.550 4.159 -0.609 RESID 12 (I): CA 66.160 66.160 64.922 1.238 RESID 12 (I): CB 38.400 38.400 37.951 0.449 RESID 12 (I): H 8.480 8.480 7.958 0.522 RESID 13 (N): N 120.510 120.510 120.260 0.250 RESID 13 (N): HA 4.350 4.350 4.464 -0.114 RESID 13 (N): CA 56.490 56.490 56.307 0.183 RESID 13 (N): CB 37.940 37.940 37.738 0.202 RESID 13 (N): H 8.690 8.690 8.563 0.127 RESID 14 (V): N 121.990 121.990 118.179 3.811 RESID 14 (V): HA 3.870 3.870 4.009 -0.139 RESID 14 (V): CA 66.550 66.550 64.850 1.700 RESID 14 (V): CB 31.710 31.710 32.685 -0.975 RESID 14 (V): H 8.880 8.880 7.484 1.396 RESID 15 (F): N 120.470 120.470 120.304 0.166 RESID 15 (F): HA 3.570 3.570 3.761 -0.191 RESID 15 (F): CA 62.480 62.480 60.958 1.522 RESID 15 (F): CB 39.500 39.500 39.215 0.285 RESID 15 (F): H 7.480 7.480 7.855 -0.375 RESID 16 (H): N 118.280 118.280 118.032 0.248 RESID 16 (H): HA 5.250 5.250 4.334 0.916 RESID 16 (H): CA 54.970 54.970 57.623 -2.653 RESID 16 (H): CB 30.130 30.130 30.375 -0.245 RESID 16 (H): H 9.270 9.270 8.609 0.661 RESID 17 (A): N 121.080 121.080 120.770 0.310 RESID 17 (A): HA 3.840 3.840 4.068 -0.228 RESID 17 (A): CA 54.440 54.440 53.936 0.504 RESID 17 (A): CB 17.600 17.600 19.570 -1.970 RESID 17 (A): H 8.160 8.160 7.480 0.680 RESID 18 (H): N 112.570 112.570 114.332 -1.762 RESID 18 (H): HA 4.350 4.350 4.532 -0.182 RESID 18 (H): CA 56.490 56.490 57.112 -0.622 RESID 18 (H): CB 30.990 30.990 31.187 -0.197 RESID 18 (H): H 7.410 7.410 7.563 -0.153 RESID 19 (S): HA 4.110 4.110 3.739 0.371 RESID 19 (S): CA 60.480 60.480 60.728 -0.248 RESID 19 (S): CB 61.800 61.800 63.297 -1.497 RESID 20 (G): N 106.720 106.720 110.878 -4.158 RESID 20 (G): CA 45.240 45.240 45.444 -0.203 RESID 20 (G): H 8.260 8.260 8.139 0.121 RESID 21 (K): N 120.240 120.240 121.250 -1.010 RESID 21 (K): HA 3.990 3.990 4.022 -0.032 RESID 21 (K): CA 58.460 58.460 58.201 0.259 RESID 21 (K): CB 32.500 32.500 32.041 0.459 RESID 21 (K): H 7.640 7.640 7.428 0.212 RESID 22 (E): N 117.060 117.060 118.366 -1.306 RESID 22 (E): HA 4.430 4.430 4.139 0.291 RESID 22 (E): CA 55.380 55.380 57.713 -2.333 RESID 22 (E): CB 31.040 31.040 29.830 1.210 RESID 22 (E): H 7.840 7.840 8.338 -0.498 RESID 23 (G): N 107.770 107.770 105.023 2.747 RESID 23 (G): CA 45.830 45.830 44.768 1.062 RESID 23 (G): H 8.100 8.100 8.350 -0.250 RESID 24 (D): N 122.990 122.990 121.004 1.986 RESID 24 (D): HA 4.580 4.580 4.882 -0.302 RESID 24 (D): CA 53.610 53.610 53.194 0.416 RESID 24 (D): CB 42.360 42.360 43.011 -0.651 RESID 24 (D): H 8.190 8.190 8.077 0.113 RESID 25 (K): N 124.920 124.920 120.186 4.734 RESID 25 (K): HA 4.090 4.090 4.037 0.053 RESID 25 (K): CA 57.370 57.370 57.436 -0.066 RESID 25 (K): CB 32.010 32.010 32.672 -0.663 RESID 25 (K): H 8.440 8.440 8.529 -0.089 RESID 26 (Y): N 117.220 117.220 114.980 2.240 RESID 26 (Y): HA 5.120 5.120 4.810 0.310 RESID 26 (Y): CA 57.380 57.380 56.714 0.666 RESID 26 (Y): CB 37.700 37.700 38.062 -0.362 RESID 26 (Y): H 8.490 8.490 7.901 0.589 RESID 27 (K): N 118.300 118.300 118.606 -0.306 RESID 27 (K): HA 5.490 5.490 5.525 -0.035 RESID 27 (K): CA 53.820 53.820 54.423 -0.603 RESID 27 (K): CB 37.460 37.460 37.004 0.456 RESID 27 (K): H 7.870 7.870 7.450 0.420 RESID 28 (L): N 121.380 121.380 121.615 -0.235 RESID 28 (L): HA 4.730 4.730 4.675 0.055 RESID 28 (L): CA 52.820 52.820 54.232 -1.412 RESID 28 (L): CB 46.370 46.370 45.934 0.436 RESID 28 (L): H 8.830 8.830 9.137 -0.307 RESID 29 (S): N 120.620 120.620 116.201 4.419 RESID 29 (S): HA 5.030 5.030 4.960 0.070 RESID 29 (S): CA 57.890 57.890 57.689 0.201 RESID 29 (S): CB 64.270 64.270 64.511 -0.241 RESID 29 (S): H 8.940 8.940 8.503 0.437 RESID 30 (K): N 124.430 124.430 122.714 1.716 RESID 30 (K): HA 3.870 3.870 4.118 -0.248 RESID 30 (K): CA 61.630 61.630 59.966 1.664 RESID 30 (K): CB 31.710 31.710 32.766 -1.056 RESID 30 (K): H 8.820 8.820 8.145 0.675 RESID 31 (K): N 120.230 120.230 119.126 1.104 RESID 31 (K): HA 4.170 4.170 3.928 0.242 RESID 31 (K): CA 59.340 59.340 59.318 0.022 RESID 31 (K): CB 32.500 32.500 31.915 0.586 RESID 31 (K): H 8.730 8.730 7.496 1.234 RESID 32 (E): N 121.570 121.570 119.877 1.693 RESID 32 (E): HA 4.100 4.100 4.035 0.065 RESID 32 (E): CA 58.040 58.040 59.325 -1.285 RESID 32 (E): CB 28.670 28.670 29.071 -0.401 RESID 32 (E): H 7.780 7.780 7.861 -0.081 RESID 33 (L): N 121.620 121.620 119.123 2.497 RESID 33 (L): HA 4.000 4.000 3.915 0.085 RESID 33 (L): CA 57.290 57.290 57.489 -0.199 RESID 33 (L): CB 40.500 40.500 41.787 -1.287 RESID 33 (L): H 8.910 8.910 7.467 1.443 RESID 34 (K): N 120.460 120.460 119.377 1.083 RESID 34 (K): HA 3.620 3.620 3.987 -0.367 RESID 34 (K): CA 60.940 60.940 59.523 1.417 RESID 34 (K): CB 31.410 31.410 32.204 -0.794 RESID 34 (K): H 8.440 8.440 8.119 0.321 RESID 35 (E): N 117.190 117.190 119.543 -2.353 RESID 35 (E): HA 4.070 4.070 4.445 -0.375 RESID 35 (E): CA 59.270 59.270 58.897 0.373 RESID 35 (E): CB 29.030 29.030 29.928 -0.898 RESID 35 (E): H 7.200 7.200 7.972 -0.772 RESID 36 (L): N 122.760 122.760 118.483 4.277 RESID 36 (L): HA 3.760 3.760 4.260 -0.500 RESID 36 (L): CA 59.000 59.000 57.794 1.206 RESID 36 (L): CB 42.280 42.280 41.312 0.968 RESID 36 (L): H 8.310 8.310 7.777 0.533 RESID 37 (L): N 120.220 120.220 118.898 1.322 RESID 37 (L): HA 3.680 3.680 4.330 -0.650 RESID 37 (L): CA 58.320 58.320 57.442 0.878 RESID 37 (L): CB 41.520 41.520 42.552 -1.032 RESID 37 (L): H 8.820 8.820 8.344 0.476 RESID 38 (Q): N 113.470 113.470 116.706 -3.236 RESID 38 (Q): HA 3.760 3.760 4.195 -0.435 RESID 38 (Q): CA 59.000 59.000 58.125 0.875 RESID 38 (Q): CB 28.860 28.860 28.439 0.420 RESID 38 (Q): H 8.110 8.110 7.922 0.188 RESID 39 (T): N 109.960 109.960 113.126 -3.166 RESID 39 (T): HA 4.290 4.290 4.382 -0.092 RESID 39 (T): CA 64.560 64.560 63.758 0.802 RESID 39 (T): CB 69.750 69.750 69.304 0.446 RESID 39 (T): H 7.720 7.720 7.584 0.136 RESID 40 (E): N 118.420 118.420 119.101 -0.681 RESID 40 (E): HA 4.720 4.720 4.399 0.321 RESID 40 (E): CA 56.790 56.790 56.659 0.131 RESID 40 (E): CB 30.200 30.200 31.975 -1.775 RESID 40 (E): H 9.020 9.020 7.895 1.125 RESID 41 (L): N 119.120 119.120 121.146 -2.026 RESID 41 (L): HA 5.130 5.130 4.612 0.518 RESID 41 (L): CA 53.160 53.160 53.405 -0.245 RESID 41 (L): CB 42.040 42.040 42.607 -0.567 RESID 41 (L): H 7.760 7.760 7.671 0.089 RESID 42 (S): N 112.960 112.960 116.564 -3.604 RESID 42 (S): HA 3.870 3.870 4.433 -0.562 RESID 42 (S): CA 61.630 61.630 57.524 4.106 RESID 42 (S): CB 62.790 62.790 61.064 1.726 RESID 42 (S): H 6.940 6.940 8.053 -1.113 RESID 43 (G): N 114.580 114.580 111.941 2.639 RESID 43 (G): CA 46.780 46.780 45.453 1.327 RESID 43 (G): H 9.250 9.250 8.583 0.667 RESID 44 (F): N 124.560 124.560 118.809 5.751 RESID 44 (F): HA 4.590 4.590 4.245 0.345 RESID 44 (F): CA 57.480 57.480 60.069 -2.589 RESID 44 (F): CB 35.950 35.950 38.427 -2.477 RESID 44 (F): H 8.320 8.320 7.415 0.905 RESID 45 (L): N 116.140 116.140 119.564 -3.424 RESID 45 (L): HA 4.170 4.170 4.016 0.154 RESID 45 (L): CA 57.370 57.370 57.858 -0.488 RESID 45 (L): CB 41.250 41.250 40.729 0.521 RESID 45 (L): H 8.650 8.650 7.829 0.821 RESID 46 (D): N 119.960 119.960 117.283 2.677 RESID 46 (D): HA 4.710 4.710 4.542 0.168 RESID 46 (D): CA 55.640 55.640 55.043 0.597 RESID 46 (D): CB 41.520 41.520 40.980 0.540 RESID 46 (D): H 7.730 7.730 7.925 -0.195 RESID 47 (A): N 124.260 124.260 120.315 3.945 RESID 47 (A): HA 4.620 4.620 4.592 0.028 RESID 47 (A): CA 50.510 50.510 52.264 -1.754 RESID 47 (A): CB 18.850 18.850 20.496 -1.646 RESID 47 (A): H 7.740 7.740 7.559 0.181 RESID 48 (Q): N 117.380 117.380 118.014 -0.634 RESID 48 (Q): HA 4.090 4.090 4.015 0.075 RESID 48 (Q): CA 57.370 57.370 56.440 0.930 RESID 48 (Q): CB 30.470 30.470 27.668 2.802 RESID 48 (Q): H 7.650 7.650 8.362 -0.712 RESID 49 (K): N 121.400 121.400 120.680 0.720 RESID 49 (K): HA 4.130 4.130 4.323 -0.193 RESID 49 (K): CA 56.240 56.240 56.285 -0.044 RESID 49 (K): CB 30.920 30.920 32.988 -2.068 RESID 49 (K): H 8.000 8.000 8.196 -0.196 RESID 50 (D): N 119.180 119.180 122.926 -3.746 RESID 50 (D): HA 4.660 4.660 4.756 -0.096 RESID 50 (D): CA 51.600 51.600 53.284 -1.684 RESID 50 (D): CB 39.860 39.860 39.100 0.760 RESID 50 (D): H 7.500 7.500 7.791 -0.291 RESID 51 (V): N 122.100 122.100 123.857 -1.757 RESID 51 (V): HA 3.860 3.860 3.507 0.353 RESID 51 (V): CA 64.750 64.750 66.094 -1.344 RESID 51 (V): CB 31.970 31.970 31.818 0.152 RESID 51 (V): H 7.670 7.670 8.440 -0.770 RESID 52 (D): N 119.490 119.490 119.819 -0.329 RESID 52 (D): HA 4.350 4.350 4.329 0.021 RESID 52 (D): CA 57.160 57.160 57.851 -0.691 RESID 52 (D): CB 40.600 40.600 40.490 0.109 RESID 52 (D): H 8.130 8.130 8.284 -0.154 RESID 53 (A): N 122.220 122.220 122.457 -0.237 RESID 53 (A): HA 4.020 4.020 4.266 -0.246 RESID 53 (A): CA 54.560 54.560 54.929 -0.369 RESID 53 (A): CB 18.740 18.740 18.836 -0.096 RESID 53 (A): H 7.540 7.540 7.769 -0.229 RESID 54 (V): N 118.080 118.080 119.180 -1.100 RESID 54 (V): HA 3.350 3.350 3.542 -0.192 RESID 54 (V): CA 66.580 66.580 67.242 -0.662 RESID 54 (V): CB 31.720 31.720 30.906 0.814 RESID 54 (V): H 7.310 7.310 8.428 -1.119 RESID 55 (D): N 119.630 119.630 119.503 0.127 RESID 55 (D): HA 4.280 4.280 4.407 -0.127 RESID 55 (D): CA 57.380 57.380 57.833 -0.452 RESID 55 (D): CB 40.910 40.910 40.876 0.034 RESID 55 (D): H 8.530 8.530 8.815 -0.285 RESID 56 (K): N 118.060 118.060 120.168 -2.108 RESID 56 (K): HA 3.930 3.930 4.121 -0.191 RESID 56 (K): CA 59.820 59.820 59.207 0.613 RESID 56 (K): CB 32.500 32.500 32.766 -0.266 RESID 56 (K): H 7.950 7.950 7.386 0.564 RESID 57 (V): N 119.310 119.310 120.799 -1.489 RESID 57 (V): HA 3.720 3.720 3.853 -0.134 RESID 57 (V): CA 66.060 66.060 65.001 1.058 RESID 57 (V): CB 32.090 32.090 32.081 0.009 RESID 57 (V): H 7.280 7.280 8.356 -1.076 RESID 58 (M): N 115.980 115.980 119.421 -3.441 RESID 58 (M): HA 4.090 4.090 4.126 -0.036 RESID 58 (M): CA 57.370 57.370 58.695 -1.325 RESID 58 (M): CB 31.310 31.310 31.890 -0.580 RESID 58 (M): H 8.360 8.360 8.431 -0.071 RESID 59 (K): N 118.900 118.900 117.814 1.086 RESID 59 (K): HA 4.070 4.070 4.080 -0.010 RESID 59 (K): CA 59.270 59.270 59.014 0.256 RESID 59 (K): CB 32.510 32.510 31.683 0.827 RESID 59 (K): H 8.620 8.620 7.827 0.793 RESID 60 (E): N 119.830 119.830 120.391 -0.561 RESID 60 (E): HA 4.070 4.070 4.383 -0.313 RESID 60 (E): CA 59.270 59.270 58.436 0.834 RESID 60 (E): CB 28.660 28.660 30.044 -1.384 RESID 60 (E): H 7.430 7.430 7.430 -0.000 RESID 61 (L): N 116.920 116.920 119.668 -2.748 RESID 61 (L): HA 3.950 3.950 4.178 -0.228 RESID 61 (L): CA 57.270 57.270 57.388 -0.118 RESID 61 (L): CB 40.550 40.550 41.694 -1.144 RESID 61 (L): H 7.580 7.580 8.218 -0.638 RESID 62 (D): N 116.060 116.060 119.352 -3.292 RESID 62 (D): HA 4.460 4.460 4.377 0.083 RESID 62 (D): CA 56.160 56.160 57.002 -0.842 RESID 62 (D): CB 41.640 41.640 41.127 0.513 RESID 62 (D): H 7.610 7.610 8.003 -0.393 RESID 63 (E): N 118.870 118.870 115.243 3.627 RESID 63 (E): HA 4.100 4.100 4.355 -0.255 RESID 63 (E): CA 58.040 58.040 57.102 0.938 RESID 63 (E): CB 30.050 30.050 29.883 0.167 RESID 63 (E): H 8.120 8.120 7.755 0.365 RESID 64 (N): N 117.720 117.720 117.403 0.317 RESID 64 (N): HA 5.160 5.160 4.879 0.281 RESID 64 (N): CA 51.930 51.930 53.115 -1.185 RESID 64 (N): CB 38.650 38.650 39.771 -1.121 RESID 64 (N): H 7.720 7.720 8.106 -0.386 RESID 65 (G): N 107.110 107.110 110.802 -3.692 RESID 65 (G): CA 47.910 47.910 47.398 0.513 RESID 65 (G): H 7.750 7.750 8.320 -0.570 RESID 66 (D): N 115.600 115.600 120.455 -4.855 RESID 66 (D): HA 4.840 4.840 4.581 0.259 RESID 66 (D): CA 54.050 54.050 54.705 -0.655 RESID 66 (D): CB 40.600 40.600 40.297 0.303 RESID 66 (D): H 8.320 8.320 8.598 -0.278 RESID 67 (G): N 109.220 109.220 108.607 0.613 RESID 67 (G): CA 44.810 44.810 44.659 0.151 RESID 67 (G): H 8.260 8.260 7.649 0.611 RESID 68 (E): N 117.450 117.450 120.849 -3.399 RESID 68 (E): HA 5.250 5.250 4.873 0.377 RESID 68 (E): CA 54.970 54.970 55.676 -0.706 RESID 68 (E): CB 33.920 33.920 31.919 2.001 RESID 68 (E): H 8.500 8.500 8.420 0.080 RESID 69 (V): N 115.390 115.390 118.398 -3.008 RESID 69 (V): HA 4.970 4.970 4.694 0.276 RESID 69 (V): CA 59.130 59.130 59.097 0.033 RESID 69 (V): CB 35.090 35.090 35.180 -0.090 RESID 69 (V): H 9.190 9.190 9.164 0.026 RESID 70 (D): N 120.970 120.970 117.448 3.522 RESID 70 (D): HA 5.570 5.570 5.127 0.443 RESID 70 (D): CA 51.040 51.040 52.988 -1.948 RESID 70 (D): CB 42.740 42.740 44.119 -1.379 RESID 70 (D): H 8.300 8.300 8.009 0.291 RESID 71 (F): N 119.360 119.360 119.471 -0.111 RESID 71 (F): HA 3.480 3.480 3.076 0.404 RESID 71 (F): CA 61.500 61.500 61.564 -0.064 RESID 71 (F): CB 40.600 40.600 39.624 0.976 RESID 71 (F): H 9.520 9.520 8.895 0.625 RESID 72 (Q): N 116.880 116.880 118.049 -1.169 RESID 72 (Q): HA 3.420 3.420 3.867 -0.447 RESID 72 (Q): CA 60.780 60.780 59.120 1.660 RESID 72 (Q): CB 28.980 28.980 28.469 0.511 RESID 72 (Q): H 8.180 8.180 8.334 -0.154 RESID 73 (E): N 119.720 119.720 119.393 0.327 RESID 73 (E): HA 3.990 3.990 4.027 -0.037 RESID 73 (E): CA 59.190 59.190 58.753 0.437 RESID 73 (E): CB 30.470 30.470 29.361 1.109 RESID 73 (E): H 8.250 8.250 7.699 0.551 RESID 74 (Y): N 122.440 122.440 120.699 1.741 RESID 74 (Y): HA 4.340 4.340 4.136 0.204 RESID 74 (Y): CA 60.270 60.270 61.062 -0.792 RESID 74 (Y): CB 36.820 36.820 38.160 -1.340 RESID 74 (Y): H 8.250 8.250 7.988 0.262 RESID 75 (V): N 120.220 120.220 117.837 2.383 RESID 75 (V): HA 2.660 2.660 3.419 -0.759 RESID 75 (V): CA 66.980 66.980 65.261 1.719 RESID 75 (V): CB 30.480 30.480 31.024 -0.544 RESID 75 (V): H 8.010 8.010 7.487 0.523 RESID 76 (V): N 119.350 119.350 120.581 -1.231 RESID 76 (V): HA 3.350 3.350 3.703 -0.353 RESID 76 (V): CA 66.610 66.610 65.603 1.007 RESID 76 (V): CB 31.710 31.710 31.994 -0.284 RESID 76 (V): H 7.540 7.540 8.080 -0.540 RESID 77 (L): N 121.420 121.420 120.089 1.331 RESID 77 (L): HA 4.180 4.180 3.860 0.320 RESID 77 (L): CA 58.260 58.260 58.278 -0.018 RESID 77 (L): CB 41.950 41.950 41.014 0.936 RESID 77 (L): H 7.760 7.760 8.259 -0.499 RESID 78 (V): N 119.530 119.530 113.778 5.752 RESID 78 (V): HA 3.440 3.440 3.756 -0.316 RESID 78 (V): CA 67.230 67.230 64.644 2.586 RESID 78 (V): CB 31.410 31.410 30.497 0.913 RESID 78 (V): H 8.370 8.370 7.140 1.230 RESID 79 (A): N 125.030 125.030 122.907 2.123 RESID 79 (A): HA 4.030 4.030 4.095 -0.065 RESID 79 (A): CA 56.070 56.070 54.047 2.023 RESID 79 (A): CB 18.020 18.020 18.429 -0.409 RESID 79 (A): H 9.070 9.070 7.107 1.963 RESID 80 (A): N 122.060 122.060 121.415 0.645 RESID 80 (A): HA 3.990 3.990 3.871 0.119 RESID 80 (A): CA 55.380 55.380 54.950 0.430 RESID 80 (A): CB 17.560 17.560 18.133 -0.573 RESID 80 (A): H 8.350 8.350 8.581 -0.231 RESID 81 (L): N 117.650 117.650 116.193 1.457 RESID 81 (L): HA 4.050 4.050 3.737 0.313 RESID 81 (L): CA 57.690 57.690 57.366 0.324 RESID 81 (L): CB 41.830 41.830 40.967 0.863 RESID 81 (L): H 8.060 8.060 7.271 0.789 RESID 82 (T): N 117.560 117.560 115.193 2.367 RESID 82 (T): HA 3.680 3.680 3.457 0.223 RESID 82 (T): CA 68.820 68.820 66.196 2.624 RESID 82 (T): CB 67.570 67.570 68.510 -0.939 RESID 82 (T): H 8.320 8.320 6.631 1.689 RESID 83 (V): N 121.390 121.390 118.022 3.368 RESID 83 (V): HA 3.090 3.090 3.652 -0.562 RESID 83 (V): CA 65.120 65.120 65.850 -0.730 RESID 83 (V): CB 30.880 30.880 30.234 0.646 RESID 83 (V): H 8.000 8.000 7.857 0.143 RESID 84 (A): N 116.970 116.970 122.470 -5.500 RESID 84 (A): HA 4.580 4.580 4.044 0.536 RESID 84 (A): CA 53.640 53.640 55.015 -1.375 RESID 84 (A): CB 20.820 20.820 17.926 2.894 RESID 84 (A): H 7.100 7.100 7.505 -0.405 RESID 85 (C): N 112.170 112.170 114.831 -2.661 RESID 85 (C): HA 4.540 4.540 4.565 -0.025 RESID 85 (C): CA 60.330 60.330 58.895 1.435 RESID 85 (C): CB 32.390 32.390 27.656 4.734 RESID 85 (C): H 7.360 7.360 7.649 -0.289 RESID 86 (N): N 118.980 118.980 120.467 -1.487 RESID 86 (N): HA 4.480 4.480 5.103 -0.623 RESID 86 (N): CA 54.750 54.750 54.738 0.012 RESID 86 (N): CB 42.110 42.110 39.058 3.052 RESID 86 (N): H 8.440 8.440 8.280 0.160 RESID 87 (N): N 124.820 124.820 120.553 4.267 RESID 87 (N): HA 4.350 4.350 4.129 0.221 RESID 87 (N): CA 56.490 56.490 55.650 0.840 RESID 87 (N): CB 38.330 38.330 37.853 0.477 RESID 87 (N): H 9.210 9.210 8.267 0.943 RESID 88 (F): N 120.560 120.560 120.456 0.104 RESID 88 (F): HA 4.110 4.110 3.207 0.903 RESID 88 (F): CA 60.480 60.480 59.693 0.787 RESID 88 (F): CB 39.460 39.460 38.541 0.919 RESID 88 (F): H 8.690 8.690 7.539 1.151 RESID 89 (F): N 112.650 112.650 116.392 -3.742 RESID 89 (F): HA 3.760 3.760 4.333 -0.573 RESID 89 (F): CA 59.000 59.000 57.905 1.095 RESID 89 (F): CB 39.020 39.020 38.373 0.647 RESID 89 (F): H 7.440 7.440 8.110 -0.670 RESID 90 (W): N 118.650 118.650 119.201 -0.551 RESID 90 (W): HA 4.590 4.590 4.546 0.044 RESID 90 (W): CA 56.300 56.300 55.739 0.562 RESID 90 (W): CB 31.450 31.450 26.873 4.577 RESID 90 (W): H 7.360 7.360 7.420 -0.060 RESID 91 (E): N 121.410 121.410 120.008 1.402 RESID 91 (E): HA 4.350 4.350 4.268 0.082 RESID 91 (E): CA 56.490 56.490 55.548 0.942 RESID 91 (E): CB 30.470 30.470 30.118 0.352 RESID 91 (E): H 7.820 7.820 7.731 0.089 RESID 92 (N): N 120.680 120.680 118.395 2.285 RESID 92 (N): HA 4.730 4.730 4.657 0.073 RESID 92 (N): CA 52.820 52.820 53.682 -0.862 RESID 92 (N): CB 39.010 39.010 38.738 0.272 RESID 92 (N): H 8.590 8.590 8.453 0.137 N HA C CA CB H RESID 3 (E): 0.685 0.034 ----- 1.397 -0.794 0.567 RESID 4 (L): 3.415 -0.083 ----- 0.132 1.090 1.023 RESID 5 (E): -0.630 -0.814 ----- 0.267 -0.082 -0.741 RESID 6 (T): 0.516 -0.050 ----- 1.579 0.035 0.430 RESID 7 (A): 0.574 0.153 ----- 0.653 -0.478 1.050 RESID 8 (M): -0.917 0.689 ----- -2.282 -3.073 0.468 RESID 9 (E): 1.646 0.070 ----- 1.056 -0.059 0.742 RESID 10 (T): 5.583 -0.027 ----- 2.055 -1.202 0.667 RESID 11 (L): 0.925 -0.166 ----- 2.614 1.220 0.521 RESID 12 (I): 3.603 -0.609 ----- 1.238 0.449 0.522 RESID 13 (N): 0.250 -0.114 ----- 0.183 0.202 0.127 RESID 14 (V): 3.811 -0.139 ----- 1.700 -0.975 1.396 RESID 15 (F): 0.166 -0.191 ----- 1.522 0.285 -0.375 RESID 16 (H): 0.248 0.916 ----- -2.653 -0.245 0.661 RESID 17 (A): 0.310 -0.228 ----- 0.504 -1.970 0.680 RESID 18 (H): -1.762 -0.182 ----- -0.622 -0.197 -0.153 RESID 19 (S): ----- 0.371 ----- -0.248 -1.497 ----- RESID 20 (G): -4.158 ----- ----- -0.203 ----- 0.121 RESID 21 (K): -1.010 -0.032 ----- 0.259 0.459 0.212 RESID 22 (E): -1.306 0.291 ----- -2.333 1.210 -0.498 RESID 23 (G): 2.747 ----- ----- 1.062 ----- -0.250 RESID 24 (D): 1.986 -0.302 ----- 0.416 -0.651 0.113 RESID 25 (K): 4.734 0.053 ----- -0.066 -0.663 -0.089 RESID 26 (Y): 2.240 0.310 ----- 0.666 -0.362 0.589 RESID 27 (K): -0.306 -0.035 ----- -0.603 0.456 0.420 RESID 28 (L): -0.235 0.055 ----- -1.412 0.436 -0.307 RESID 29 (S): 4.419 0.070 ----- 0.201 -0.241 0.437 RESID 30 (K): 1.716 -0.248 ----- 1.664 -1.056 0.675 RESID 31 (K): 1.104 0.242 ----- 0.022 0.586 1.234 RESID 32 (E): 1.693 0.065 ----- -1.285 -0.401 -0.081 RESID 33 (L): 2.497 0.085 ----- -0.199 -1.287 1.443 RESID 34 (K): 1.083 -0.367 ----- 1.417 -0.794 0.321 RESID 35 (E): -2.353 -0.375 ----- 0.373 -0.898 -0.772 RESID 36 (L): 4.277 -0.500 ----- 1.206 0.968 0.533 RESID 37 (L): 1.322 -0.650 ----- 0.878 -1.032 0.476 RESID 38 (Q): -3.236 -0.435 ----- 0.875 0.420 0.188 RESID 39 (T): -3.166 -0.092 ----- 0.802 0.446 0.136 RESID 40 (E): -0.681 0.321 ----- 0.131 -1.775 1.125 RESID 41 (L): -2.026 0.518 ----- -0.245 -0.567 0.089 RESID 42 (S): -3.604 -0.562 ----- 4.106 1.726 -1.113 RESID 43 (G): 2.639 ----- ----- 1.327 ----- 0.667 RESID 44 (F): 5.751 0.345 ----- -2.589 -2.477 0.905 RESID 45 (L): -3.424 0.154 ----- -0.488 0.521 0.821 RESID 46 (D): 2.677 0.168 ----- 0.597 0.540 -0.195 RESID 47 (A): 3.945 0.028 ----- -1.754 -1.646 0.181 RESID 48 (Q): -0.634 0.075 ----- 0.930 2.802 -0.712 RESID 49 (K): 0.720 -0.193 ----- -0.044 -2.068 -0.196 RESID 50 (D): -3.746 -0.096 ----- -1.684 0.760 -0.291 RESID 51 (V): -1.757 0.353 ----- -1.344 0.152 -0.770 RESID 52 (D): -0.329 0.021 ----- -0.691 0.109 -0.154 RESID 53 (A): -0.237 -0.246 ----- -0.369 -0.096 -0.229 RESID 54 (V): -1.100 -0.192 ----- -0.662 0.814 -1.119 RESID 55 (D): 0.127 -0.127 ----- -0.452 0.034 -0.285 RESID 56 (K): -2.108 -0.191 ----- 0.613 -0.266 0.564 RESID 57 (V): -1.489 -0.134 ----- 1.058 0.009 -1.076 RESID 58 (M): -3.441 -0.036 ----- -1.325 -0.580 -0.071 RESID 59 (K): 1.086 -0.010 ----- 0.256 0.827 0.793 RESID 60 (E): -0.561 -0.313 ----- 0.834 -1.384 -0.000 RESID 61 (L): -2.748 -0.228 ----- -0.118 -1.144 -0.638 RESID 62 (D): -3.292 0.083 ----- -0.842 0.513 -0.393 RESID 63 (E): 3.627 -0.255 ----- 0.938 0.167 0.365 RESID 64 (N): 0.317 0.281 ----- -1.185 -1.121 -0.386 RESID 65 (G): -3.692 ----- ----- 0.513 ----- -0.570 RESID 66 (D): -4.855 0.259 ----- -0.655 0.303 -0.278 RESID 67 (G): 0.613 ----- ----- 0.151 ----- 0.611 RESID 68 (E): -3.399 0.377 ----- -0.706 2.001 0.080 RESID 69 (V): -3.008 0.276 ----- 0.033 -0.090 0.026 RESID 70 (D): 3.522 0.443 ----- -1.948 -1.379 0.291 RESID 71 (F): -0.111 0.404 ----- -0.064 0.976 0.625 RESID 72 (Q): -1.169 -0.447 ----- 1.660 0.511 -0.154 RESID 73 (E): 0.327 -0.037 ----- 0.437 1.109 0.551 RESID 74 (Y): 1.741 0.204 ----- -0.792 -1.340 0.262 RESID 75 (V): 2.383 -0.759 ----- 1.719 -0.544 0.523 RESID 76 (V): -1.231 -0.353 ----- 1.007 -0.284 -0.540 RESID 77 (L): 1.331 0.320 ----- -0.018 0.936 -0.499 RESID 78 (V): 5.752 -0.316 ----- 2.586 0.913 1.230 RESID 79 (A): 2.123 -0.065 ----- 2.023 -0.409 1.963 RESID 80 (A): 0.645 0.119 ----- 0.430 -0.573 -0.231 RESID 81 (L): 1.457 0.313 ----- 0.324 0.863 0.789 RESID 82 (T): 2.367 0.223 ----- 2.624 -0.939 1.689 RESID 83 (V): 3.368 -0.562 ----- -0.730 0.646 0.143 RESID 84 (A): -5.500 0.536 ----- -1.375 2.894 -0.405 RESID 85 (C): -2.661 -0.025 ----- 1.435 4.734 -0.289 RESID 86 (N): -1.487 -0.623 ----- 0.012 3.052 0.160 RESID 87 (N): 4.267 0.221 ----- 0.840 0.477 0.943 RESID 88 (F): 0.104 0.903 ----- 0.787 0.919 1.151 RESID 89 (F): -3.742 -0.573 ----- 1.095 0.647 -0.670 RESID 90 (W): -0.551 0.044 ----- 0.562 4.577 -0.060 RESID 91 (E): 1.402 0.082 ----- 0.942 0.352 0.089 RESID 92 (N): 2.285 0.073 ----- -0.862 0.272 0.137 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 90 Average Difference: -0.299 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 96 Average Difference: -0.008 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 91 Average Difference: -0.244 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 86 Average Difference: -0.082 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 90 Average Difference: -0.215 +/- 0.642 ppm