For BMRB entry 25277: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.562 0.668 RESID 27 (P): CB 32.050 32.050 32.468 -0.418 RESID 28 (D): N 120.030 120.030 123.086 -3.056 RESID 28 (D): C 176.130 176.130 176.883 -0.753 RESID 28 (D): CA 54.170 54.170 55.191 -1.021 RESID 28 (D): CB 40.860 40.860 40.692 0.168 RESID 28 (D): H 8.260 8.260 8.604 -0.344 RESID 29 (L): N 123.030 123.030 121.157 1.873 RESID 29 (L): C 177.870 177.870 176.136 1.734 RESID 29 (L): CA 55.160 55.160 54.734 0.426 RESID 29 (L): CB 42.270 42.270 42.752 -0.482 RESID 29 (L): H 8.120 8.120 7.513 0.607 RESID 30 (G): N 109.350 109.350 111.465 -2.115 RESID 30 (G): CA 45.340 45.340 44.813 0.527 RESID 30 (G): H 8.410 8.410 8.390 0.020 RESID 44 (P): CA 63.590 63.590 62.268 1.322 RESID 44 (P): CB 31.990 31.990 32.282 -0.292 RESID 45 (A): N 122.140 122.140 122.371 -0.231 RESID 45 (A): CA 52.670 52.670 52.705 -0.035 RESID 45 (A): H 8.350 8.350 7.980 0.370 RESID 49 (P): HA 4.300 4.300 4.420 -0.120 RESID 49 (P): CA 62.950 62.950 63.235 -0.285 RESID 49 (P): CB 31.990 31.990 32.040 -0.050 RESID 50 (V): N 124.190 124.190 126.658 -2.468 RESID 50 (V): HA 4.320 4.320 4.382 -0.062 RESID 50 (V): CA 59.850 59.850 59.652 0.198 RESID 50 (V): CB 32.480 32.480 32.359 0.120 RESID 50 (V): H 8.070 8.070 7.886 0.184 RESID 51 (P): HA 4.350 4.350 4.325 0.025 RESID 51 (P): CA 62.930 62.930 63.233 -0.303 RESID 51 (P): CB 31.980 31.980 32.206 -0.226 RESID 52 (L): N 124.500 124.500 121.684 2.816 RESID 52 (L): HA 4.490 4.490 4.277 0.213 RESID 52 (L): CA 52.890 52.890 53.758 -0.868 RESID 52 (L): CB 42.190 42.190 41.522 0.668 RESID 52 (L): H 8.360 8.360 8.210 0.150 RESID 53 (P): HA 4.410 4.410 4.529 -0.119 RESID 53 (P): CA 62.330 62.330 62.106 0.224 RESID 53 (P): CB 31.990 31.990 32.256 -0.266 RESID 54 (S): N 117.380 117.380 116.065 1.315 RESID 54 (S): HA 4.600 4.600 4.431 0.169 RESID 54 (S): CA 56.710 56.710 57.962 -1.252 RESID 54 (S): CB 62.500 62.500 62.702 -0.202 RESID 54 (S): H 8.400 8.400 8.335 0.065 RESID 55 (P): HA 4.550 4.550 4.584 -0.034 RESID 55 (P): CA 62.540 62.540 62.326 0.214 RESID 55 (P): CB 32.620 32.620 32.222 0.398 RESID 57 (S): HA 4.420 4.420 4.271 0.149 RESID 57 (S): CA 57.580 57.580 60.463 -2.883 RESID 57 (S): CB 63.780 63.780 63.220 0.560 RESID 58 (N): HA 4.990 4.990 4.436 0.554 RESID 58 (N): C 172.230 172.230 173.713 -1.483 RESID 58 (N): CA 53.670 53.670 54.682 -1.012 RESID 58 (N): CB 37.850 37.850 36.972 0.877 RESID 59 (K): N 117.660 117.660 117.957 -0.297 RESID 59 (K): HA 5.360 5.360 4.892 0.468 RESID 59 (K): C 175.120 175.120 173.826 1.294 RESID 59 (K): CA 54.860 54.860 56.065 -1.205 RESID 59 (K): CB 36.450 36.450 36.480 -0.030 RESID 59 (K): H 7.640 7.640 7.776 -0.136 RESID 60 (Q): N 120.680 120.680 121.524 -0.844 RESID 60 (Q): HA 4.490 4.490 4.632 -0.142 RESID 60 (Q): C 173.640 173.640 173.196 0.444 RESID 60 (Q): CA 55.480 55.480 54.781 0.699 RESID 60 (Q): CB 33.990 33.990 34.161 -0.171 RESID 60 (Q): H 8.930 8.930 8.322 0.608 RESID 61 (D): N 126.170 126.170 121.475 4.695 RESID 61 (D): HA 5.050 5.050 4.877 0.173 RESID 61 (D): C 175.000 175.000 175.139 -0.139 RESID 61 (D): CA 54.880 54.880 54.184 0.696 RESID 61 (D): CB 40.770 40.770 41.669 -0.899 RESID 61 (D): H 8.540 8.540 8.472 0.068 RESID 62 (I): N 121.100 121.100 124.657 -3.557 RESID 62 (I): HA 4.780 4.780 4.573 0.207 RESID 62 (I): C 171.480 171.480 173.726 -2.246 RESID 62 (I): CA 60.090 60.090 59.705 0.385 RESID 62 (I): CB 43.140 43.140 42.162 0.978 RESID 62 (I): H 8.970 8.970 8.412 0.558 RESID 63 (S): N 119.430 119.430 120.113 -0.683 RESID 63 (S): HA 4.680 4.680 4.542 0.138 RESID 63 (S): C 174.030 174.030 174.387 -0.357 RESID 63 (S): CA 56.550 56.550 56.446 0.104 RESID 63 (S): CB 67.320 67.320 66.257 1.063 RESID 63 (S): H 8.520 8.520 8.512 0.008 RESID 64 (E): N 121.250 121.250 119.219 2.031 RESID 64 (E): HA 2.770 2.770 2.944 -0.174 RESID 64 (E): C 177.190 177.190 177.856 -0.666 RESID 64 (E): CA 58.590 58.590 58.924 -0.334 RESID 64 (E): CB 28.140 28.140 28.723 -0.583 RESID 64 (E): H 7.400 7.400 7.720 -0.320 RESID 65 (A): N 119.250 119.250 121.456 -2.206 RESID 65 (A): HA 3.860 3.860 3.918 -0.058 RESID 65 (A): C 179.630 179.630 179.832 -0.202 RESID 65 (A): CA 53.810 53.810 54.630 -0.820 RESID 65 (A): CB 18.400 18.400 17.956 0.444 RESID 65 (A): H 7.700 7.700 7.684 0.016 RESID 66 (N): N 112.360 112.360 116.144 -3.784 RESID 66 (N): HA 5.030 5.030 4.576 0.454 RESID 66 (N): C 174.580 174.580 176.757 -2.177 RESID 66 (N): CA 55.550 55.550 55.686 -0.136 RESID 66 (N): CB 39.930 39.930 38.573 1.357 RESID 66 (N): H 7.960 7.960 7.384 0.576 RESID 67 (L): N 115.390 115.390 118.260 -2.870 RESID 67 (L): HA 4.650 4.650 4.406 0.244 RESID 67 (L): C 176.500 176.500 176.075 0.425 RESID 67 (L): CA 54.350 54.350 54.686 -0.336 RESID 67 (L): CB 44.670 44.670 42.044 2.626 RESID 67 (L): H 7.050 7.050 7.488 -0.438 RESID 68 (A): N 125.680 125.680 121.596 4.084 RESID 68 (A): HA 3.890 3.890 3.728 0.162 RESID 68 (A): C 177.480 177.480 177.773 -0.293 RESID 68 (A): CA 53.550 53.550 53.697 -0.147 RESID 68 (A): CB 17.150 17.150 17.289 -0.139 RESID 68 (A): H 8.880 8.880 8.011 0.869 RESID 69 (Y): N 119.780 119.780 118.772 1.008 RESID 69 (Y): HA 4.490 4.490 4.301 0.189 RESID 69 (Y): C 175.340 175.340 177.193 -1.853 RESID 69 (Y): CA 58.640 58.640 61.046 -2.406 RESID 69 (Y): CB 37.280 37.280 38.144 -0.864 RESID 69 (Y): H 7.420 7.420 8.360 -0.940 RESID 70 (L): N 118.820 118.820 116.745 2.075 RESID 70 (L): HA 4.290 4.290 4.177 0.113 RESID 70 (L): C 176.770 176.770 177.459 -0.689 RESID 70 (L): CA 53.880 53.880 55.501 -1.621 RESID 70 (L): CB 41.300 41.300 41.636 -0.336 RESID 70 (L): H 7.690 7.690 7.502 0.188 RESID 71 (W): N 124.110 124.110 122.901 1.209 RESID 71 (W): HA 4.590 4.590 4.551 0.039 RESID 71 (W): CA 54.150 54.150 55.956 -1.806 RESID 71 (W): CB 30.210 30.210 30.410 -0.200 RESID 71 (W): H 8.130 8.130 7.703 0.427 RESID 72 (P): HA 4.580 4.580 4.391 0.189 RESID 72 (P): CA 63.590 63.590 63.127 0.463 RESID 72 (P): CB 31.060 31.060 32.744 -1.684 RESID 73 (L): N 118.760 118.760 117.968 0.792 RESID 73 (L): HA 5.400 5.400 4.523 0.877 RESID 73 (L): C 176.620 176.620 178.227 -1.607 RESID 73 (L): CA 53.050 53.050 53.710 -0.660 RESID 73 (L): CB 44.260 44.260 42.624 1.636 RESID 73 (L): H 5.190 5.190 6.549 -1.359 RESID 74 (T): N 110.120 110.120 115.370 -5.250 RESID 74 (T): HA 4.250 4.250 4.196 0.054 RESID 74 (T): C 176.080 176.080 175.623 0.457 RESID 74 (T): CA 62.690 62.690 64.223 -1.533 RESID 74 (T): CB 67.930 67.930 69.311 -1.381 RESID 74 (T): H 9.010 9.010 8.627 0.383 RESID 75 (V): N 113.030 113.030 117.849 -4.819 RESID 75 (V): HA 4.810 4.810 4.213 0.597 RESID 75 (V): C 176.010 176.010 177.215 -1.205 RESID 75 (V): CA 59.100 59.100 62.214 -3.114 RESID 75 (V): CB 33.220 33.220 32.586 0.634 RESID 75 (V): H 6.660 6.660 7.686 -1.026 RESID 76 (D): N 119.590 119.590 124.750 -5.160 RESID 76 (D): HA 4.490 4.490 4.591 -0.101 RESID 76 (D): C 175.060 175.060 175.953 -0.893 RESID 76 (D): CA 55.110 55.110 57.180 -2.070 RESID 76 (D): CB 41.300 41.300 41.180 0.120 RESID 76 (D): H 8.770 8.770 9.058 -0.288 RESID 77 (H): N 113.300 113.300 112.042 1.258 RESID 77 (H): HA 5.090 5.090 4.676 0.414 RESID 77 (H): C 171.370 171.370 173.842 -2.472 RESID 77 (H): CA 55.590 55.590 54.503 1.087 RESID 77 (H): CB 30.190 30.190 32.599 -2.409 RESID 77 (H): H 7.650 7.650 7.674 -0.024 RESID 78 (G): N 101.350 101.350 105.830 -4.480 RESID 78 (G): C 172.110 172.110 172.220 -0.110 RESID 78 (G): CA 45.810 45.810 45.864 -0.054 RESID 78 (G): H 8.450 8.450 8.738 -0.288 RESID 79 (T): N 120.230 120.230 116.974 3.256 RESID 79 (T): HA 5.110 5.110 4.889 0.221 RESID 79 (T): C 172.920 172.920 173.857 -0.937 RESID 79 (T): CA 61.480 61.480 61.659 -0.179 RESID 79 (T): CB 72.130 72.130 70.750 1.380 RESID 79 (T): H 8.080 8.080 8.493 -0.413 RESID 80 (I): N 119.620 119.620 119.899 -0.279 RESID 80 (I): HA 5.140 5.140 5.015 0.125 RESID 80 (I): C 174.340 174.340 174.174 0.166 RESID 80 (I): CA 59.350 59.350 59.354 -0.004 RESID 80 (I): CB 39.550 39.550 40.738 -1.188 RESID 80 (I): H 8.970 8.970 8.667 0.303 RESID 81 (E): N 119.960 119.960 125.166 -5.206 RESID 81 (E): HA 5.000 5.000 5.063 -0.063 RESID 81 (E): C 176.130 176.130 174.472 1.658 RESID 81 (E): CA 54.560 54.560 54.947 -0.386 RESID 81 (E): CB 33.390 33.390 34.518 -1.128 RESID 81 (E): H 8.350 8.350 8.292 0.058 RESID 82 (C): N 123.110 123.110 124.563 -1.453 RESID 82 (C): HA 4.930 4.930 5.121 -0.191 RESID 82 (C): C 174.430 174.430 175.133 -0.703 RESID 82 (C): CA 54.240 54.240 59.062 -4.822 RESID 82 (C): CB 43.720 43.720 26.691 17.029 RESID 82 (C): H 8.220 8.220 8.390 -0.170 RESID 83 (L): N 131.660 131.660 127.160 4.500 RESID 83 (L): HA 4.530 4.530 4.680 -0.150 RESID 83 (L): CA 53.900 53.900 53.115 0.785 RESID 83 (L): CB 40.200 40.200 42.159 -1.959 RESID 83 (L): H 8.910 8.910 8.165 0.745 RESID 84 (P): HA 4.370 4.370 4.228 0.142 RESID 84 (P): CA 63.190 63.190 65.190 -2.000 RESID 84 (P): CB 31.930 31.930 31.705 0.225 RESID 85 (S): N 117.620 117.620 112.613 5.007 RESID 85 (S): HA 3.870 3.870 4.428 -0.558 RESID 85 (S): C 174.350 174.350 174.191 0.159 RESID 85 (S): CA 58.970 58.970 58.569 0.401 RESID 85 (S): CB 63.820 63.820 62.883 0.937 RESID 85 (S): H 7.660 7.660 8.173 -0.513 RESID 86 (D): N 117.590 117.590 118.029 -0.439 RESID 86 (D): HA 4.140 4.140 4.330 -0.190 RESID 86 (D): C 174.480 174.480 174.099 0.381 RESID 86 (D): CA 54.980 54.980 55.740 -0.760 RESID 86 (D): CB 37.850 37.850 38.800 -0.950 RESID 86 (D): H 8.490 8.490 8.401 0.089 RESID 87 (N): N 117.160 117.160 117.151 0.009 RESID 87 (N): HA 4.530 4.530 5.060 -0.530 RESID 87 (N): CA 52.480 52.480 52.185 0.295 RESID 87 (N): CB 40.040 40.040 40.918 -0.878 RESID 87 (N): H 7.260 7.260 7.643 -0.383 RESID 88 (A): HA 4.730 4.730 4.702 0.028 RESID 88 (A): C 174.620 174.620 176.239 -1.619 RESID 88 (A): CA 51.230 51.230 51.057 0.173 RESID 88 (A): CB 20.540 20.540 20.063 0.477 RESID 89 (V): N 116.580 116.580 119.070 -2.490 RESID 89 (V): HA 5.100 5.100 5.069 0.031 RESID 89 (V): C 172.750 172.750 173.577 -0.827 RESID 89 (V): CA 58.980 58.980 59.428 -0.448 RESID 89 (V): CB 36.220 36.220 35.362 0.858 RESID 89 (V): H 8.740 8.740 8.286 0.454 RESID 90 (F): N 120.300 120.300 123.721 -3.421 RESID 90 (F): HA 5.150 5.150 5.248 -0.098 RESID 90 (F): C 172.910 172.910 173.639 -0.729 RESID 90 (F): CA 55.800 55.800 55.378 0.422 RESID 90 (F): CB 43.650 43.650 42.631 1.019 RESID 90 (F): H 8.950 8.950 9.094 -0.144 RESID 91 (V): N 129.020 129.020 128.236 0.784 RESID 91 (V): HA 4.460 4.460 4.658 -0.198 RESID 91 (V): C 175.910 175.910 174.106 1.804 RESID 91 (V): CA 60.780 60.780 59.352 1.428 RESID 91 (V): CB 32.020 32.020 33.316 -1.296 RESID 91 (V): H 9.090 9.090 8.621 0.469 RESID 92 (A): N 129.760 129.760 129.982 -0.222 RESID 92 (A): HA 4.500 4.500 4.735 -0.235 RESID 92 (A): CA 50.850 50.850 48.641 2.209 RESID 92 (A): CB 18.050 18.050 19.601 -1.551 RESID 92 (A): H 8.680 8.680 8.414 0.266 RESID 93 (P): HA 4.160 4.160 4.065 0.095 RESID 93 (P): CA 65.400 65.400 65.082 0.318 RESID 93 (P): CB 31.940 31.940 31.610 0.330 RESID 94 (D): N 113.220 113.220 114.985 -1.765 RESID 94 (D): HA 4.420 4.420 4.462 -0.042 RESID 94 (D): C 176.980 176.980 177.475 -0.495 RESID 94 (D): CA 53.530 53.530 53.986 -0.456 RESID 94 (D): CB 39.580 39.580 39.867 -0.287 RESID 94 (D): H 7.890 7.890 7.799 0.091 RESID 95 (G): N 109.120 109.120 108.324 0.796 RESID 95 (G): C 174.440 174.440 174.311 0.129 RESID 95 (G): CA 44.560 44.560 45.106 -0.546 RESID 95 (G): H 8.500 8.500 8.144 0.356 RESID 96 (T): N 120.350 120.350 118.513 1.837 RESID 96 (T): HA 3.780 3.780 4.406 -0.626 RESID 96 (T): C 172.590 172.590 173.369 -0.779 RESID 96 (T): CA 64.660 64.660 61.851 2.809 RESID 96 (T): CB 68.330 68.330 69.893 -1.563 RESID 96 (T): H 8.100 8.100 8.432 -0.332 RESID 97 (T): N 122.660 122.660 121.200 1.460 RESID 97 (T): HA 4.590 4.590 4.712 -0.122 RESID 97 (T): C 173.000 173.000 173.112 -0.112 RESID 97 (T): CA 62.700 62.700 61.784 0.916 RESID 97 (T): CB 68.840 68.840 69.789 -0.949 RESID 97 (T): H 7.850 7.850 8.282 -0.432 RESID 98 (Y): N 122.890 122.890 124.144 -1.254 RESID 98 (Y): HA 4.940 4.940 5.101 -0.161 RESID 98 (Y): C 178.970 178.970 174.839 4.131 RESID 98 (Y): CA 56.510 56.510 56.075 0.435 RESID 98 (Y): CB 42.950 42.950 41.832 1.118 RESID 98 (Y): H 9.460 9.460 9.105 0.355 RESID 99 (A): N 121.760 121.760 123.964 -2.204 RESID 99 (A): HA 4.110 4.110 4.667 -0.557 RESID 99 (A): C 178.010 178.010 176.607 1.403 RESID 99 (A): CA 52.270 52.270 51.200 1.070 RESID 99 (A): CB 22.050 22.050 19.608 2.442 RESID 99 (A): H 9.110 9.110 8.868 0.242 RESID 100 (L): N 119.330 119.330 124.838 -5.508 RESID 100 (L): HA 4.470 4.470 4.247 0.223 RESID 100 (L): C 174.720 174.720 177.318 -2.598 RESID 100 (L): CA 54.140 54.140 56.539 -2.399 RESID 100 (L): CB 44.630 44.630 42.689 1.941 RESID 100 (L): H 8.950 8.950 8.304 0.646 RESID 101 (N): N 112.600 112.600 115.689 -3.089 RESID 101 (N): HA 4.920 4.920 4.793 0.127 RESID 101 (N): CA 49.930 49.930 51.143 -1.213 RESID 101 (N): CB 40.600 40.600 39.514 1.086 RESID 101 (N): H 7.550 7.550 7.574 -0.024 RESID 102 (D): HA 4.190 4.190 4.345 -0.155 RESID 102 (D): C 178.770 178.770 178.049 0.721 RESID 102 (D): CA 56.880 56.880 57.157 -0.277 RESID 102 (D): CB 39.980 39.980 41.073 -1.093 RESID 103 (R): N 119.370 119.370 119.635 -0.265 RESID 103 (R): HA 3.830 3.830 4.096 -0.266 RESID 103 (R): C 178.550 178.550 178.384 0.166 RESID 103 (R): CA 59.380 59.380 59.174 0.206 RESID 103 (R): CB 29.500 29.500 29.933 -0.433 RESID 103 (R): H 7.970 7.970 8.090 -0.120 RESID 104 (A): N 120.110 120.110 122.278 -2.168 RESID 104 (A): HA 4.210 4.210 4.113 0.097 RESID 104 (A): C 179.510 179.510 179.461 0.049 RESID 104 (A): CA 54.750 54.750 55.270 -0.520 RESID 104 (A): CB 19.670 19.670 18.391 1.279 RESID 104 (A): H 7.610 7.610 8.448 -0.838 RESID 105 (E): N 120.460 120.460 118.612 1.848 RESID 105 (E): HA 4.710 4.710 4.070 0.640 RESID 105 (E): C 181.710 181.710 179.683 2.027 RESID 105 (E): CA 58.680 58.680 58.865 -0.185 RESID 105 (E): CB 29.490 29.490 29.592 -0.102 RESID 105 (E): H 7.750 7.750 7.798 -0.048 RESID 106 (K): N 121.980 121.980 120.773 1.207 RESID 106 (K): HA 4.020 4.020 4.080 -0.060 RESID 106 (K): C 177.890 177.890 178.041 -0.151 RESID 106 (K): CA 58.470 58.470 58.703 -0.233 RESID 106 (K): CB 31.730 31.730 32.428 -0.698 RESID 106 (K): H 8.380 8.380 8.009 0.371 RESID 107 (A): N 119.850 119.850 118.981 0.869 RESID 107 (A): HA 4.260 4.260 4.249 0.011 RESID 107 (A): C 177.210 177.210 177.533 -0.323 RESID 107 (A): CA 52.270 52.270 52.163 0.107 RESID 107 (A): CB 18.740 18.740 18.921 -0.181 RESID 107 (A): H 7.400 7.400 7.650 -0.250 RESID 108 (G): N 104.560 104.560 105.990 -1.430 RESID 108 (G): C 174.300 174.300 174.494 -0.194 RESID 108 (G): CA 44.610 44.610 44.996 -0.386 RESID 108 (G): H 7.560 7.560 7.794 -0.234 RESID 109 (H): N 122.550 122.550 120.751 1.799 RESID 109 (H): HA 4.770 4.770 4.922 -0.152 RESID 109 (H): CA 54.580 54.580 54.182 0.398 RESID 109 (H): CB 29.590 29.590 30.500 -0.910 RESID 109 (H): H 7.590 7.590 7.632 -0.042 RESID 111 (P): HA 4.560 4.560 4.692 -0.132 RESID 111 (P): CA 62.730 62.730 62.006 0.724 RESID 111 (P): CB 32.800 32.800 33.109 -0.309 RESID 112 (I): N 119.770 119.770 119.532 0.238 RESID 112 (I): HA 3.860 3.860 3.315 0.545 RESID 112 (I): C 172.800 172.800 177.437 -4.637 RESID 112 (I): CA 61.190 61.190 63.284 -2.094 RESID 112 (I): CB 40.440 40.440 37.265 3.175 RESID 112 (I): H 7.890 7.890 8.666 -0.776 RESID 113 (T): N 113.610 113.610 116.227 -2.617 RESID 113 (T): HA 3.010 3.010 3.968 -0.958 RESID 113 (T): CA 66.860 66.860 67.921 -1.061 RESID 113 (T): CB 66.920 66.920 67.280 -0.360 RESID 113 (T): H 7.070 7.070 8.492 -1.422 RESID 114 (P): HA 4.340 4.340 4.332 0.008 RESID 114 (P): CA 66.080 66.080 65.079 1.001 RESID 114 (P): CB 32.080 32.080 31.541 0.539 RESID 115 (I): N 134.770 134.770 109.746 25.024 RESID 115 (I): HA 4.610 4.610 4.396 0.214 RESID 115 (I): C 174.800 174.800 174.983 -0.183 RESID 115 (I): CA 60.000 60.000 59.996 0.004 RESID 115 (I): CB 37.860 37.860 37.914 -0.054 RESID 115 (I): H 7.510 7.510 7.577 -0.067 RESID 116 (R): N 120.890 120.890 122.295 -1.405 RESID 116 (R): HA 3.970 3.970 4.177 -0.207 RESID 116 (R): C 174.910 174.910 175.846 -0.936 RESID 116 (R): CA 57.780 57.780 55.744 2.036 RESID 116 (R): CB 31.870 31.870 31.380 0.490 RESID 116 (R): H 7.280 7.280 7.545 -0.265 RESID 117 (A): N 125.400 125.400 128.535 -3.135 RESID 117 (A): HA 4.230 4.230 4.340 -0.110 RESID 117 (A): C 176.290 176.290 175.796 0.494 RESID 117 (A): CA 50.780 50.780 51.561 -0.781 RESID 117 (A): CB 20.290 20.290 20.326 -0.036 RESID 117 (A): H 8.150 8.150 8.318 -0.168 RESID 118 (K): N 119.890 119.890 122.941 -3.051 RESID 118 (K): HA 4.590 4.590 3.693 0.897 RESID 118 (K): C 177.400 177.400 176.321 1.079 RESID 118 (K): CA 55.670 55.670 54.916 0.754 RESID 118 (K): CB 34.510 34.510 33.385 1.125 RESID 118 (K): H 8.360 8.360 8.288 0.072 RESID 119 (G): N 108.630 108.630 112.466 -3.836 RESID 119 (G): CA 43.610 43.610 43.941 -0.331 RESID 119 (G): H 8.320 8.320 7.930 0.390 RESID 124 (Y): HA 4.900 4.900 4.703 0.197 RESID 124 (Y): C 177.430 177.430 176.298 1.132 RESID 124 (Y): CA 57.970 57.970 57.047 0.923 RESID 124 (Y): CB 38.650 38.650 40.817 -2.167 RESID 125 (I): N 123.670 123.670 122.544 1.126 RESID 125 (I): HA 3.840 3.840 4.120 -0.280 RESID 125 (I): CA 61.730 61.730 61.663 0.067 RESID 125 (I): CB 38.510 38.510 38.274 0.236 RESID 125 (I): H 8.340 8.340 8.124 0.216 RESID 126 (S): HA 4.070 4.070 4.345 -0.275 RESID 126 (S): C 176.290 176.290 175.036 1.254 RESID 126 (S): CA 59.190 59.190 58.798 0.392 RESID 126 (S): CB 63.200 63.200 63.605 -0.405 RESID 127 (L): N 127.030 127.030 124.463 2.567 RESID 127 (L): HA 3.940 3.940 4.355 -0.415 RESID 127 (L): C 176.660 176.660 178.210 -1.550 RESID 127 (L): CA 55.110 55.110 54.499 0.611 RESID 127 (L): CB 42.930 42.930 41.681 1.249 RESID 127 (L): H 8.790 8.790 8.366 0.424 RESID 128 (G): N 106.600 106.600 108.972 -2.372 RESID 128 (G): CA 48.530 48.530 47.594 0.936 RESID 128 (G): H 8.450 8.450 8.308 0.142 RESID 129 (A): HA 4.230 4.230 4.044 0.186 RESID 129 (A): C 180.410 180.410 179.177 1.233 RESID 129 (A): CA 54.920 54.920 54.552 0.368 RESID 129 (A): CB 19.130 19.130 18.318 0.812 RESID 130 (L): N 122.550 122.550 120.661 1.889 RESID 130 (L): HA 3.920 3.920 4.053 -0.133 RESID 130 (L): C 179.020 179.020 178.470 0.550 RESID 130 (L): CA 57.630 57.630 57.435 0.195 RESID 130 (L): CB 42.140 42.140 41.647 0.493 RESID 130 (L): H 8.040 8.040 7.468 0.572 RESID 131 (L): N 121.910 121.910 119.410 2.500 RESID 131 (L): HA 3.920 3.920 3.870 0.050 RESID 131 (L): C 177.910 177.910 178.407 -0.497 RESID 131 (L): CA 58.570 58.570 58.095 0.475 RESID 131 (L): CB 40.720 40.720 41.535 -0.815 RESID 131 (L): H 9.060 9.060 7.853 1.207 RESID 132 (S): N 115.530 115.530 115.189 0.341 RESID 132 (S): HA 3.970 3.970 4.074 -0.104 RESID 132 (S): C 177.140 177.140 176.592 0.548 RESID 132 (S): CA 62.340 62.340 62.058 0.282 RESID 132 (S): CB 62.370 62.370 62.922 -0.552 RESID 132 (S): H 8.730 8.730 8.167 0.563 RESID 133 (T): N 116.960 116.960 118.972 -2.012 RESID 133 (T): HA 3.860 3.860 4.054 -0.194 RESID 133 (T): C 175.670 175.670 176.469 -0.799 RESID 133 (T): CA 66.930 66.930 67.283 -0.353 RESID 133 (T): CB 68.880 68.880 68.559 0.321 RESID 133 (T): H 7.750 7.750 7.855 -0.105 RESID 134 (T): N 118.830 118.830 119.304 -0.474 RESID 134 (T): HA 3.780 3.780 4.062 -0.282 RESID 134 (T): C 176.750 176.750 176.227 0.523 RESID 134 (T): CA 67.650 67.650 67.442 0.208 RESID 134 (T): CB 67.560 67.560 68.455 -0.895 RESID 134 (T): H 7.570 7.570 7.715 -0.145 RESID 135 (L): N 121.420 121.420 121.751 -0.331 RESID 135 (L): HA 4.490 4.490 3.900 0.590 RESID 135 (L): C 180.050 180.050 178.712 1.338 RESID 135 (L): CA 57.010 57.010 58.267 -1.257 RESID 135 (L): CB 40.610 40.610 41.372 -0.762 RESID 135 (L): H 8.650 8.650 8.279 0.371 RESID 136 (N): N 117.010 117.010 117.357 -0.347 RESID 136 (N): HA 4.540 4.540 4.447 0.093 RESID 136 (N): C 175.980 175.980 177.888 -1.908 RESID 136 (N): CA 54.770 54.770 55.787 -1.017 RESID 136 (N): CB 38.440 38.440 38.273 0.167 RESID 136 (N): H 7.360 7.360 7.861 -0.501 RESID 137 (L): N 116.940 116.940 120.662 -3.722 RESID 137 (L): HA 4.160 4.160 4.036 0.124 RESID 137 (L): CA 55.430 55.430 57.695 -2.265 RESID 137 (L): CB 41.570 41.570 41.613 -0.043 RESID 137 (L): H 7.810 7.810 7.550 0.260 RESID 138 (C): N 115.430 115.430 115.314 0.116 RESID 138 (C): HA 4.410 4.410 4.236 0.174 RESID 138 (C): CA 55.480 55.480 61.123 -5.643 RESID 138 (C): CB 41.200 41.200 26.321 14.879 RESID 138 (C): H 7.450 7.450 7.940 -0.490 RESID 139 (G): C 178.800 178.800 174.053 4.747 RESID 139 (G): CA 45.500 45.500 45.073 0.427 RESID 140 (K): N 119.830 119.830 121.640 -1.810 RESID 140 (K): HA 4.320 4.320 4.304 0.016 RESID 140 (K): C 175.820 175.820 175.970 -0.150 RESID 140 (K): CA 55.680 55.680 57.021 -1.341 RESID 140 (K): CB 32.800 32.800 32.977 -0.177 RESID 140 (K): H 7.760 7.760 7.498 0.262 N HA C CA CB H RESID 28 (D): -3.056 ----- -0.753 -1.021 0.168 -0.344 RESID 29 (L): 1.873 ----- 1.734 0.426 -0.482 0.607 RESID 30 (G): -2.115 ----- ----- 0.527 ----- 0.020 RESID 44 (P): ----- ----- ----- 1.322 -0.292 ----- RESID 45 (A): -0.231 ----- ----- -0.035 ----- 0.370 RESID 49 (P): ----- -0.120 ----- -0.285 -0.050 ----- RESID 50 (V): -2.468 -0.062 ----- 0.198 0.120 0.184 RESID 51 (P): ----- 0.025 ----- -0.303 -0.226 ----- RESID 52 (L): 2.816 0.213 ----- -0.868 0.668 0.150 RESID 53 (P): ----- -0.119 ----- 0.224 -0.266 ----- RESID 54 (S): 1.315 0.169 ----- -1.252 -0.202 0.065 RESID 55 (P): ----- -0.034 ----- 0.214 0.398 ----- RESID 57 (S): ----- 0.149 ----- -2.883 0.560 ----- RESID 58 (N): ----- 0.554 -1.483 -1.012 0.877 ----- RESID 59 (K): -0.297 0.468 1.294 -1.205 -0.030 -0.136 RESID 60 (Q): -0.844 -0.142 0.444 0.699 -0.171 0.608 RESID 61 (D): 4.695 0.173 -0.139 0.696 -0.899 0.068 RESID 62 (I): -3.557 0.207 -2.246 0.385 0.978 0.558 RESID 63 (S): -0.683 0.138 -0.357 0.104 1.063 0.008 RESID 64 (E): 2.031 -0.174 -0.666 -0.334 -0.583 -0.320 RESID 65 (A): -2.206 -0.058 -0.202 -0.820 0.444 0.016 RESID 66 (N): -3.784 0.454 -2.177 -0.136 1.357 0.576 RESID 67 (L): -2.870 0.244 0.425 -0.336 2.626 -0.438 RESID 68 (A): 4.084 0.162 -0.293 -0.147 -0.139 0.869 RESID 69 (Y): 1.008 0.189 -1.853 -2.406 -0.864 -0.940 RESID 70 (L): 2.075 0.113 -0.689 -1.621 -0.336 0.188 RESID 71 (W): 1.209 0.039 ----- -1.806 -0.200 0.427 RESID 72 (P): ----- 0.189 ----- 0.463 -1.684 ----- RESID 73 (L): 0.792 0.877 -1.607 -0.660 1.636 -1.359 RESID 74 (T): -5.250 0.054 0.457 -1.533 -1.381 0.383 RESID 75 (V): -4.819 0.597 -1.205 -3.114 0.634 -1.026 RESID 76 (D): -5.160 -0.101 -0.893 -2.070 0.120 -0.288 RESID 77 (H): 1.258 0.414 -2.472 1.087 -2.409 -0.024 RESID 78 (G): -4.480 ----- -0.110 -0.054 ----- -0.288 RESID 79 (T): 3.256 0.221 -0.937 -0.179 1.380 -0.413 RESID 80 (I): -0.279 0.125 0.166 -0.004 -1.188 0.303 RESID 81 (E): -5.206 -0.063 1.658 -0.386 -1.128 0.058 RESID 82 (C): -1.453 -0.191 -0.703 -4.822 17.029 -0.170 RESID 83 (L): 4.500 -0.150 ----- 0.785 -1.959 0.745 RESID 84 (P): ----- 0.142 ----- -2.000 0.225 ----- RESID 85 (S): 5.007 -0.558 0.159 0.401 0.937 -0.513 RESID 86 (D): -0.439 -0.190 0.381 -0.760 -0.950 0.089 RESID 87 (N): 0.009 -0.530 ----- 0.295 -0.878 -0.383 RESID 88 (A): ----- 0.028 -1.619 0.173 0.477 ----- RESID 89 (V): -2.490 0.031 -0.827 -0.448 0.858 0.454 RESID 90 (F): -3.421 -0.098 -0.729 0.422 1.019 -0.144 RESID 91 (V): 0.784 -0.198 1.804 1.428 -1.296 0.469 RESID 92 (A): -0.222 -0.235 ----- 2.209 -1.551 0.266 RESID 93 (P): ----- 0.095 ----- 0.318 0.330 ----- RESID 94 (D): -1.765 -0.042 -0.495 -0.456 -0.287 0.091 RESID 95 (G): 0.796 ----- 0.129 -0.546 ----- 0.356 RESID 96 (T): 1.837 -0.626 -0.779 2.809 -1.563 -0.332 RESID 97 (T): 1.460 -0.122 -0.112 0.916 -0.949 -0.432 RESID 98 (Y): -1.254 -0.161 4.131 0.435 1.118 0.355 RESID 99 (A): -2.204 -0.557 1.403 1.070 2.442 0.242 RESID 100 (L): -5.508 0.223 -2.598 -2.399 1.941 0.646 RESID 101 (N): -3.089 0.127 ----- -1.213 1.086 -0.024 RESID 102 (D): ----- -0.155 0.721 -0.277 -1.093 ----- RESID 103 (R): -0.265 -0.266 0.166 0.206 -0.433 -0.120 RESID 104 (A): -2.168 0.097 0.049 -0.520 1.279 -0.838 RESID 105 (E): 1.848 0.640 2.027 -0.185 -0.102 -0.048 RESID 106 (K): 1.207 -0.060 -0.151 -0.233 -0.698 0.371 RESID 107 (A): 0.869 0.011 -0.323 0.107 -0.181 -0.250 RESID 108 (G): -1.430 ----- -0.194 -0.386 ----- -0.234 RESID 109 (H): 1.799 -0.152 ----- 0.398 -0.910 -0.042 RESID 111 (P): ----- -0.132 ----- 0.724 -0.309 ----- RESID 112 (I): 0.238 0.545 -4.637 -2.094 3.175 -0.776 RESID 113 (T): -2.617 -0.958 ----- -1.061 -0.360 -1.422 RESID 114 (P): ----- 0.008 ----- 1.001 0.539 ----- RESID 115 (I): 25.024 0.214 -0.183 0.004 -0.054 -0.067 RESID 116 (R): -1.405 -0.207 -0.936 2.036 0.490 -0.265 RESID 117 (A): -3.135 -0.110 0.494 -0.781 -0.036 -0.168 RESID 118 (K): -3.051 0.897 1.079 0.754 1.125 0.072 RESID 119 (G): -3.836 ----- ----- -0.331 ----- 0.390 RESID 124 (Y): ----- 0.197 1.132 0.923 -2.167 ----- RESID 125 (I): 1.126 -0.280 ----- 0.067 0.236 0.216 RESID 126 (S): ----- -0.275 1.254 0.392 -0.405 ----- RESID 127 (L): 2.567 -0.415 -1.550 0.611 1.249 0.424 RESID 128 (G): -2.372 ----- ----- 0.936 ----- 0.142 RESID 129 (A): ----- 0.186 1.233 0.368 0.812 ----- RESID 130 (L): 1.889 -0.133 0.550 0.195 0.493 0.572 RESID 131 (L): 2.500 0.050 -0.497 0.475 -0.815 1.207 RESID 132 (S): 0.341 -0.104 0.548 0.282 -0.552 0.563 RESID 133 (T): -2.012 -0.194 -0.799 -0.353 0.321 -0.105 RESID 134 (T): -0.474 -0.282 0.523 0.208 -0.895 -0.145 RESID 135 (L): -0.331 0.590 1.338 -1.257 -0.762 0.371 RESID 136 (N): -0.347 0.093 -1.908 -1.017 0.167 -0.501 RESID 137 (L): -3.722 0.124 ----- -2.265 -0.043 0.260 RESID 138 (C): 0.116 0.174 ----- -5.643 14.879 -0.490 RESID 139 (G): ----- ----- 4.747 0.427 ----- ----- RESID 140 (K): -1.810 0.016 -0.150 -1.341 -0.177 0.262 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 73 Average Difference: 0.244 +/- 3.924 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 90 Average Difference: -0.032 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.473 ppm Count: 63 Average Difference: 0.115 +/- 1.480 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 92 Average Difference: 0.288 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 2.672 ppm Count: 84 Average Difference: -0.391 +/- 2.659 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 73 Average Difference: -0.013 +/- 0.484 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.361 0.869 RESID 27 (P): CB 32.050 32.050 32.440 -0.390 RESID 28 (D): N 120.030 120.030 118.754 1.276 RESID 28 (D): C 176.130 176.130 175.479 0.651 RESID 28 (D): CA 54.170 54.170 53.287 0.883 RESID 28 (D): CB 40.860 40.860 41.336 -0.476 RESID 28 (D): H 8.260 8.260 8.207 0.053 RESID 29 (L): N 123.030 123.030 120.501 2.529 RESID 29 (L): C 177.870 177.870 177.753 0.117 RESID 29 (L): CA 55.160 55.160 54.499 0.661 RESID 29 (L): CB 42.270 42.270 42.732 -0.462 RESID 29 (L): H 8.120 8.120 8.186 -0.066 RESID 30 (G): N 109.350 109.350 109.336 0.014 RESID 30 (G): CA 45.340 45.340 44.221 1.119 RESID 30 (G): H 8.410 8.410 8.243 0.167 RESID 44 (P): CA 63.590 63.590 61.932 1.658 RESID 44 (P): CB 31.990 31.990 32.160 -0.170 RESID 45 (A): N 122.140 122.140 121.468 0.672 RESID 45 (A): CA 52.670 52.670 52.020 0.650 RESID 45 (A): H 8.350 8.350 7.981 0.369 RESID 49 (P): HA 4.300 4.300 4.402 -0.102 RESID 49 (P): CA 62.950 62.950 63.167 -0.217 RESID 49 (P): CB 31.990 31.990 31.867 0.123 RESID 50 (V): N 124.190 124.190 126.188 -1.998 RESID 50 (V): HA 4.320 4.320 4.426 -0.106 RESID 50 (V): CA 59.850 59.850 59.020 0.830 RESID 50 (V): CB 32.480 32.480 32.166 0.314 RESID 50 (V): H 8.070 8.070 8.185 -0.115 RESID 51 (P): HA 4.350 4.350 4.311 0.039 RESID 51 (P): CA 62.930 62.930 63.375 -0.445 RESID 51 (P): CB 31.980 31.980 32.136 -0.156 RESID 52 (L): N 124.500 124.500 122.423 2.077 RESID 52 (L): HA 4.490 4.490 4.288 0.202 RESID 52 (L): CA 52.890 52.890 53.780 -0.890 RESID 52 (L): CB 42.190 42.190 41.837 0.353 RESID 52 (L): H 8.360 8.360 8.231 0.129 RESID 53 (P): HA 4.410 4.410 4.619 -0.209 RESID 53 (P): CA 62.330 62.330 62.453 -0.123 RESID 53 (P): CB 31.990 31.990 32.262 -0.272 RESID 54 (S): N 117.380 117.380 116.516 0.864 RESID 54 (S): HA 4.600 4.600 4.428 0.172 RESID 54 (S): CA 56.710 56.710 57.155 -0.445 RESID 54 (S): CB 62.500 62.500 63.077 -0.577 RESID 54 (S): H 8.400 8.400 8.235 0.165 RESID 55 (P): HA 4.550 4.550 4.541 0.009 RESID 55 (P): CA 62.540 62.540 62.507 0.033 RESID 55 (P): CB 32.620 32.620 32.350 0.270 RESID 57 (S): HA 4.420 4.420 4.306 0.114 RESID 57 (S): CA 57.580 57.580 60.118 -2.538 RESID 57 (S): CB 63.780 63.780 63.265 0.515 RESID 58 (N): HA 4.990 4.990 4.277 0.713 RESID 58 (N): C 172.230 172.230 173.985 -1.755 RESID 58 (N): CA 53.670 53.670 54.901 -1.231 RESID 58 (N): CB 37.850 37.850 37.167 0.683 RESID 59 (K): N 117.660 117.660 114.569 3.091 RESID 59 (K): HA 5.360 5.360 4.926 0.434 RESID 59 (K): C 175.120 175.120 174.036 1.084 RESID 59 (K): CA 54.860 54.860 55.547 -0.688 RESID 59 (K): CB 36.450 36.450 36.400 0.050 RESID 59 (K): H 7.640 7.640 7.756 -0.116 RESID 60 (Q): N 120.680 120.680 118.302 2.378 RESID 60 (Q): HA 4.490 4.490 4.680 -0.190 RESID 60 (Q): C 173.640 173.640 173.433 0.207 RESID 60 (Q): CA 55.480 55.480 54.767 0.713 RESID 60 (Q): CB 33.990 33.990 34.181 -0.191 RESID 60 (Q): H 8.930 8.930 8.317 0.613 RESID 61 (D): N 126.170 126.170 121.654 4.516 RESID 61 (D): HA 5.050 5.050 4.892 0.158 RESID 61 (D): C 175.000 175.000 175.170 -0.170 RESID 61 (D): CA 54.880 54.880 54.281 0.599 RESID 61 (D): CB 40.770 40.770 41.504 -0.734 RESID 61 (D): H 8.540 8.540 8.541 -0.001 RESID 62 (I): N 121.100 121.100 124.958 -3.858 RESID 62 (I): HA 4.780 4.780 4.566 0.214 RESID 62 (I): C 171.480 171.480 173.631 -2.151 RESID 62 (I): CA 60.090 60.090 59.818 0.272 RESID 62 (I): CB 43.140 43.140 42.154 0.986 RESID 62 (I): H 8.970 8.970 8.337 0.633 RESID 63 (S): N 119.430 119.430 120.036 -0.606 RESID 63 (S): HA 4.680 4.680 4.586 0.094 RESID 63 (S): C 174.030 174.030 174.498 -0.468 RESID 63 (S): CA 56.550 56.550 56.540 0.010 RESID 63 (S): CB 67.320 67.320 66.263 1.057 RESID 63 (S): H 8.520 8.520 8.213 0.307 RESID 64 (E): N 121.250 121.250 119.572 1.678 RESID 64 (E): HA 2.770 2.770 2.916 -0.146 RESID 64 (E): C 177.190 177.190 177.853 -0.663 RESID 64 (E): CA 58.590 58.590 58.854 -0.264 RESID 64 (E): CB 28.140 28.140 28.647 -0.507 RESID 64 (E): H 7.400 7.400 7.736 -0.336 RESID 65 (A): N 119.250 119.250 121.658 -2.408 RESID 65 (A): HA 3.860 3.860 3.826 0.034 RESID 65 (A): C 179.630 179.630 179.482 0.148 RESID 65 (A): CA 53.810 53.810 55.084 -1.274 RESID 65 (A): CB 18.400 18.400 18.198 0.202 RESID 65 (A): H 7.700 7.700 8.289 -0.589 RESID 66 (N): N 112.360 112.360 115.699 -3.339 RESID 66 (N): HA 5.030 5.030 4.445 0.585 RESID 66 (N): C 174.580 174.580 176.849 -2.269 RESID 66 (N): CA 55.550 55.550 55.627 -0.077 RESID 66 (N): CB 39.930 39.930 38.510 1.420 RESID 66 (N): H 7.960 7.960 7.489 0.471 RESID 67 (L): N 115.390 115.390 118.473 -3.083 RESID 67 (L): HA 4.650 4.650 4.353 0.297 RESID 67 (L): C 176.500 176.500 176.323 0.177 RESID 67 (L): CA 54.350 54.350 55.180 -0.830 RESID 67 (L): CB 44.670 44.670 42.172 2.498 RESID 67 (L): H 7.050 7.050 7.497 -0.447 RESID 68 (A): N 125.680 125.680 121.485 4.195 RESID 68 (A): HA 3.890 3.890 3.729 0.161 RESID 68 (A): C 177.480 177.480 177.878 -0.398 RESID 68 (A): CA 53.550 53.550 53.793 -0.243 RESID 68 (A): CB 17.150 17.150 17.172 -0.022 RESID 68 (A): H 8.880 8.880 8.082 0.798 RESID 69 (Y): N 119.780 119.780 118.539 1.241 RESID 69 (Y): HA 4.490 4.490 4.279 0.211 RESID 69 (Y): C 175.340 175.340 177.385 -2.045 RESID 69 (Y): CA 58.640 58.640 60.883 -2.243 RESID 69 (Y): CB 37.280 37.280 38.079 -0.799 RESID 69 (Y): H 7.420 7.420 8.433 -1.013 RESID 70 (L): N 118.820 118.820 118.368 0.452 RESID 70 (L): HA 4.290 4.290 4.147 0.143 RESID 70 (L): C 176.770 176.770 177.146 -0.376 RESID 70 (L): CA 53.880 53.880 56.245 -2.365 RESID 70 (L): CB 41.300 41.300 42.106 -0.806 RESID 70 (L): H 7.690 7.690 7.552 0.138 RESID 71 (W): N 124.110 124.110 121.641 2.469 RESID 71 (W): HA 4.590 4.590 4.545 0.045 RESID 71 (W): CA 54.150 54.150 56.215 -2.065 RESID 71 (W): CB 30.210 30.210 30.121 0.089 RESID 71 (W): H 8.130 8.130 7.797 0.333 RESID 72 (P): HA 4.580 4.580 4.388 0.192 RESID 72 (P): CA 63.590 63.590 63.181 0.409 RESID 72 (P): CB 31.060 31.060 32.761 -1.702 RESID 73 (L): N 118.760 118.760 117.976 0.784 RESID 73 (L): HA 5.400 5.400 4.612 0.788 RESID 73 (L): C 176.620 176.620 178.231 -1.611 RESID 73 (L): CA 53.050 53.050 53.748 -0.698 RESID 73 (L): CB 44.260 44.260 43.134 1.126 RESID 73 (L): H 5.190 5.190 6.564 -1.374 RESID 74 (T): N 110.120 110.120 115.188 -5.068 RESID 74 (T): HA 4.250 4.250 4.235 0.015 RESID 74 (T): C 176.080 176.080 175.661 0.419 RESID 74 (T): CA 62.690 62.690 64.109 -1.419 RESID 74 (T): CB 67.930 67.930 69.197 -1.267 RESID 74 (T): H 9.010 9.010 8.623 0.387 RESID 75 (V): N 113.030 113.030 118.290 -5.260 RESID 75 (V): HA 4.810 4.810 4.187 0.623 RESID 75 (V): C 176.010 176.010 177.324 -1.314 RESID 75 (V): CA 59.100 59.100 62.793 -3.693 RESID 75 (V): CB 33.220 33.220 32.574 0.646 RESID 75 (V): H 6.660 6.660 7.599 -0.939 RESID 76 (D): N 119.590 119.590 124.408 -4.818 RESID 76 (D): HA 4.490 4.490 4.694 -0.204 RESID 76 (D): C 175.060 175.060 176.058 -0.998 RESID 76 (D): CA 55.110 55.110 57.156 -2.046 RESID 76 (D): CB 41.300 41.300 41.154 0.145 RESID 76 (D): H 8.770 8.770 9.045 -0.275 RESID 77 (H): N 113.300 113.300 112.025 1.275 RESID 77 (H): HA 5.090 5.090 4.714 0.376 RESID 77 (H): C 171.370 171.370 173.834 -2.464 RESID 77 (H): CA 55.590 55.590 54.576 1.014 RESID 77 (H): CB 30.190 30.190 32.564 -2.374 RESID 77 (H): H 7.650 7.650 7.687 -0.037 RESID 78 (G): N 101.350 101.350 105.828 -4.478 RESID 78 (G): C 172.110 172.110 172.233 -0.123 RESID 78 (G): CA 45.810 45.810 45.849 -0.039 RESID 78 (G): H 8.450 8.450 8.733 -0.283 RESID 79 (T): N 120.230 120.230 117.023 3.207 RESID 79 (T): HA 5.110 5.110 4.944 0.166 RESID 79 (T): C 172.920 172.920 173.953 -1.033 RESID 79 (T): CA 61.480 61.480 61.586 -0.106 RESID 79 (T): CB 72.130 72.130 70.630 1.500 RESID 79 (T): H 8.080 8.080 8.447 -0.367 RESID 80 (I): N 119.620 119.620 119.893 -0.273 RESID 80 (I): HA 5.140 5.140 4.978 0.162 RESID 80 (I): C 174.340 174.340 174.158 0.182 RESID 80 (I): CA 59.350 59.350 59.340 0.010 RESID 80 (I): CB 39.550 39.550 40.679 -1.129 RESID 80 (I): H 8.970 8.970 8.690 0.280 RESID 81 (E): N 119.960 119.960 125.222 -5.262 RESID 81 (E): HA 5.000 5.000 5.082 -0.082 RESID 81 (E): C 176.130 176.130 174.447 1.683 RESID 81 (E): CA 54.560 54.560 54.866 -0.306 RESID 81 (E): CB 33.390 33.390 34.487 -1.097 RESID 81 (E): H 8.350 8.350 8.311 0.039 RESID 82 (C): N 123.110 123.110 124.562 -1.452 RESID 82 (C): HA 4.930 4.930 5.129 -0.199 RESID 82 (C): C 174.430 174.430 175.013 -0.583 RESID 82 (C): CA 54.240 54.240 59.080 -4.840 RESID 82 (C): CB 43.720 43.720 26.915 16.805 RESID 82 (C): H 8.220 8.220 8.370 -0.150 RESID 83 (L): N 131.660 131.660 127.280 4.380 RESID 83 (L): HA 4.530 4.530 4.675 -0.145 RESID 83 (L): CA 53.900 53.900 53.268 0.632 RESID 83 (L): CB 40.200 40.200 42.536 -2.336 RESID 83 (L): H 8.910 8.910 8.229 0.681 RESID 84 (P): HA 4.370 4.370 4.242 0.128 RESID 84 (P): CA 63.190 63.190 65.235 -2.045 RESID 84 (P): CB 31.930 31.930 31.763 0.167 RESID 85 (S): N 117.620 117.620 112.566 5.054 RESID 85 (S): HA 3.870 3.870 4.412 -0.542 RESID 85 (S): C 174.350 174.350 174.384 -0.034 RESID 85 (S): CA 58.970 58.970 58.694 0.276 RESID 85 (S): CB 63.820 63.820 63.173 0.647 RESID 85 (S): H 7.660 7.660 7.976 -0.316 RESID 86 (D): N 117.590 117.590 119.352 -1.762 RESID 86 (D): HA 4.140 4.140 4.351 -0.211 RESID 86 (D): C 174.480 174.480 173.911 0.569 RESID 86 (D): CA 54.980 54.980 55.382 -0.402 RESID 86 (D): CB 37.850 37.850 39.657 -1.808 RESID 86 (D): H 8.490 8.490 8.276 0.214 RESID 87 (N): N 117.160 117.160 117.387 -0.227 RESID 87 (N): HA 4.530 4.530 5.042 -0.512 RESID 87 (N): CA 52.480 52.480 52.100 0.380 RESID 87 (N): CB 40.040 40.040 40.653 -0.613 RESID 87 (N): H 7.260 7.260 7.594 -0.334 RESID 88 (A): HA 4.730 4.730 4.788 -0.058 RESID 88 (A): C 174.620 174.620 176.233 -1.613 RESID 88 (A): CA 51.230 51.230 50.766 0.465 RESID 88 (A): CB 20.540 20.540 20.193 0.347 RESID 89 (V): N 116.580 116.580 116.918 -0.338 RESID 89 (V): HA 5.100 5.100 5.094 0.006 RESID 89 (V): C 172.750 172.750 173.516 -0.766 RESID 89 (V): CA 58.980 58.980 59.282 -0.302 RESID 89 (V): CB 36.220 36.220 35.389 0.831 RESID 89 (V): H 8.740 8.740 8.323 0.417 RESID 90 (F): N 120.300 120.300 123.721 -3.421 RESID 90 (F): HA 5.150 5.150 5.097 0.053 RESID 90 (F): C 172.910 172.910 173.580 -0.670 RESID 90 (F): CA 55.800 55.800 55.681 0.119 RESID 90 (F): CB 43.650 43.650 42.303 1.347 RESID 90 (F): H 8.950 8.950 9.089 -0.139 RESID 91 (V): N 129.020 129.020 128.124 0.896 RESID 91 (V): HA 4.460 4.460 4.715 -0.255 RESID 91 (V): C 175.910 175.910 174.148 1.762 RESID 91 (V): CA 60.780 60.780 59.527 1.253 RESID 91 (V): CB 32.020 32.020 33.308 -1.288 RESID 91 (V): H 9.090 9.090 8.667 0.423 RESID 92 (A): N 129.760 129.760 130.054 -0.294 RESID 92 (A): HA 4.500 4.500 4.744 -0.244 RESID 92 (A): CA 50.850 50.850 48.692 2.158 RESID 92 (A): CB 18.050 18.050 19.637 -1.587 RESID 92 (A): H 8.680 8.680 8.478 0.202 RESID 93 (P): HA 4.160 4.160 4.075 0.085 RESID 93 (P): CA 65.400 65.400 65.096 0.304 RESID 93 (P): CB 31.940 31.940 31.616 0.324 RESID 94 (D): N 113.220 113.220 114.939 -1.719 RESID 94 (D): HA 4.420 4.420 4.474 -0.054 RESID 94 (D): C 176.980 176.980 177.481 -0.501 RESID 94 (D): CA 53.530 53.530 53.981 -0.451 RESID 94 (D): CB 39.580 39.580 39.867 -0.287 RESID 94 (D): H 7.890 7.890 7.809 0.081 RESID 95 (G): N 109.120 109.120 109.170 -0.050 RESID 95 (G): C 174.440 174.440 174.351 0.089 RESID 95 (G): CA 44.560 44.560 45.118 -0.558 RESID 95 (G): H 8.500 8.500 8.255 0.245 RESID 96 (T): N 120.350 120.350 118.016 2.334 RESID 96 (T): HA 3.780 3.780 4.424 -0.644 RESID 96 (T): C 172.590 172.590 173.212 -0.622 RESID 96 (T): CA 64.660 64.660 61.758 2.902 RESID 96 (T): CB 68.330 68.330 70.320 -1.990 RESID 96 (T): H 8.100 8.100 8.459 -0.359 RESID 97 (T): N 122.660 122.660 120.768 1.892 RESID 97 (T): HA 4.590 4.590 4.875 -0.285 RESID 97 (T): C 173.000 173.000 173.914 -0.914 RESID 97 (T): CA 62.700 62.700 62.102 0.598 RESID 97 (T): CB 68.840 68.840 69.957 -1.117 RESID 97 (T): H 7.850 7.850 8.454 -0.604 RESID 98 (Y): N 122.890 122.890 125.904 -3.014 RESID 98 (Y): HA 4.940 4.940 5.281 -0.341 RESID 98 (Y): C 178.970 178.970 174.678 4.292 RESID 98 (Y): CA 56.510 56.510 56.155 0.355 RESID 98 (Y): CB 42.950 42.950 42.028 0.922 RESID 98 (Y): H 9.460 9.460 9.336 0.124 RESID 99 (A): N 121.760 121.760 123.793 -2.033 RESID 99 (A): HA 4.110 4.110 4.612 -0.502 RESID 99 (A): C 178.010 178.010 176.500 1.510 RESID 99 (A): CA 52.270 52.270 51.164 1.106 RESID 99 (A): CB 22.050 22.050 19.652 2.398 RESID 99 (A): H 9.110 9.110 8.859 0.251 RESID 100 (L): N 119.330 119.330 124.526 -5.196 RESID 100 (L): HA 4.470 4.470 4.241 0.229 RESID 100 (L): C 174.720 174.720 177.398 -2.678 RESID 100 (L): CA 54.140 54.140 56.475 -2.335 RESID 100 (L): CB 44.630 44.630 42.692 1.938 RESID 100 (L): H 8.950 8.950 8.256 0.694 RESID 101 (N): N 112.600 112.600 115.895 -3.295 RESID 101 (N): HA 4.920 4.920 4.823 0.097 RESID 101 (N): CA 49.930 49.930 51.636 -1.706 RESID 101 (N): CB 40.600 40.600 39.799 0.801 RESID 101 (N): H 7.550 7.550 7.603 -0.053 RESID 102 (D): HA 4.190 4.190 4.327 -0.137 RESID 102 (D): C 178.770 178.770 178.123 0.647 RESID 102 (D): CA 56.880 56.880 57.628 -0.748 RESID 102 (D): CB 39.980 39.980 40.642 -0.661 RESID 103 (R): N 119.370 119.370 119.985 -0.615 RESID 103 (R): HA 3.830 3.830 4.129 -0.299 RESID 103 (R): C 178.550 178.550 178.378 0.172 RESID 103 (R): CA 59.380 59.380 59.086 0.294 RESID 103 (R): CB 29.500 29.500 29.870 -0.370 RESID 103 (R): H 7.970 7.970 8.065 -0.095 RESID 104 (A): N 120.110 120.110 122.140 -2.030 RESID 104 (A): HA 4.210 4.210 4.061 0.149 RESID 104 (A): C 179.510 179.510 179.581 -0.071 RESID 104 (A): CA 54.750 54.750 55.332 -0.582 RESID 104 (A): CB 19.670 19.670 18.239 1.431 RESID 104 (A): H 7.610 7.610 8.451 -0.841 RESID 105 (E): N 120.460 120.460 118.343 2.117 RESID 105 (E): HA 4.710 4.710 4.135 0.575 RESID 105 (E): C 181.710 181.710 179.702 2.008 RESID 105 (E): CA 58.680 58.680 58.774 -0.094 RESID 105 (E): CB 29.490 29.490 29.283 0.207 RESID 105 (E): H 7.750 7.750 7.775 -0.025 RESID 106 (K): N 121.980 121.980 120.460 1.520 RESID 106 (K): HA 4.020 4.020 4.119 -0.099 RESID 106 (K): C 177.890 177.890 178.273 -0.383 RESID 106 (K): CA 58.470 58.470 58.691 -0.221 RESID 106 (K): CB 31.730 31.730 32.443 -0.713 RESID 106 (K): H 8.380 8.380 7.956 0.424 RESID 107 (A): N 119.850 119.850 118.973 0.877 RESID 107 (A): HA 4.260 4.260 4.322 -0.062 RESID 107 (A): C 177.210 177.210 177.618 -0.408 RESID 107 (A): CA 52.270 52.270 52.237 0.033 RESID 107 (A): CB 18.740 18.740 19.069 -0.329 RESID 107 (A): H 7.400 7.400 7.672 -0.272 RESID 108 (G): N 104.560 104.560 106.089 -1.529 RESID 108 (G): C 174.300 174.300 174.501 -0.201 RESID 108 (G): CA 44.610 44.610 45.023 -0.413 RESID 108 (G): H 7.560 7.560 7.839 -0.279 RESID 109 (H): N 122.550 122.550 120.720 1.830 RESID 109 (H): HA 4.770 4.770 4.880 -0.110 RESID 109 (H): CA 54.580 54.580 54.929 -0.349 RESID 109 (H): CB 29.590 29.590 30.892 -1.302 RESID 109 (H): H 7.590 7.590 7.752 -0.162 RESID 111 (P): HA 4.560 4.560 4.862 -0.302 RESID 111 (P): CA 62.730 62.730 62.138 0.592 RESID 111 (P): CB 32.800 32.800 33.173 -0.373 RESID 112 (I): N 119.770 119.770 120.162 -0.392 RESID 112 (I): HA 3.860 3.860 3.443 0.417 RESID 112 (I): C 172.800 172.800 177.498 -4.698 RESID 112 (I): CA 61.190 61.190 63.500 -2.310 RESID 112 (I): CB 40.440 40.440 37.320 3.120 RESID 112 (I): H 7.890 7.890 8.548 -0.658 RESID 113 (T): N 113.610 113.610 116.257 -2.647 RESID 113 (T): HA 3.010 3.010 3.990 -0.980 RESID 113 (T): CA 66.860 66.860 67.974 -1.114 RESID 113 (T): CB 66.920 66.920 67.295 -0.375 RESID 113 (T): H 7.070 7.070 8.555 -1.485 RESID 114 (P): HA 4.340 4.340 4.344 -0.004 RESID 114 (P): CA 66.080 66.080 65.024 1.056 RESID 114 (P): CB 32.080 32.080 31.552 0.529 RESID 115 (I): N 134.770 134.770 110.021 24.749 RESID 115 (I): HA 4.610 4.610 4.396 0.214 RESID 115 (I): C 174.800 174.800 174.974 -0.174 RESID 115 (I): CA 60.000 60.000 59.948 0.052 RESID 115 (I): CB 37.860 37.860 37.555 0.305 RESID 115 (I): H 7.510 7.510 7.658 -0.148 RESID 116 (R): N 120.890 120.890 122.223 -1.333 RESID 116 (R): HA 3.970 3.970 4.176 -0.206 RESID 116 (R): C 174.910 174.910 175.695 -0.785 RESID 116 (R): CA 57.780 57.780 55.852 1.928 RESID 116 (R): CB 31.870 31.870 31.551 0.319 RESID 116 (R): H 7.280 7.280 7.566 -0.286 RESID 117 (A): N 125.400 125.400 127.791 -2.391 RESID 117 (A): HA 4.230 4.230 4.401 -0.171 RESID 117 (A): C 176.290 176.290 175.950 0.340 RESID 117 (A): CA 50.780 50.780 51.138 -0.358 RESID 117 (A): CB 20.290 20.290 20.490 -0.200 RESID 117 (A): H 8.150 8.150 8.456 -0.306 RESID 118 (K): N 119.890 119.890 122.620 -2.730 RESID 118 (K): HA 4.590 4.590 3.892 0.698 RESID 118 (K): C 177.400 177.400 175.879 1.521 RESID 118 (K): CA 55.670 55.670 54.614 1.056 RESID 118 (K): CB 34.510 34.510 32.943 1.567 RESID 118 (K): H 8.360 8.360 8.186 0.174 RESID 119 (G): N 108.630 108.630 110.735 -2.105 RESID 119 (G): CA 43.610 43.610 43.868 -0.258 RESID 119 (G): H 8.320 8.320 8.010 0.310 RESID 124 (Y): HA 4.900 4.900 4.723 0.177 RESID 124 (Y): C 177.430 177.430 176.391 1.039 RESID 124 (Y): CA 57.970 57.970 57.193 0.777 RESID 124 (Y): CB 38.650 38.650 40.561 -1.911 RESID 125 (I): N 123.670 123.670 123.254 0.416 RESID 125 (I): HA 3.840 3.840 4.117 -0.277 RESID 125 (I): CA 61.730 61.730 61.551 0.179 RESID 125 (I): CB 38.510 38.510 38.262 0.248 RESID 125 (I): H 8.340 8.340 8.081 0.259 RESID 126 (S): HA 4.070 4.070 4.387 -0.317 RESID 126 (S): C 176.290 176.290 175.007 1.283 RESID 126 (S): CA 59.190 59.190 59.065 0.126 RESID 126 (S): CB 63.200 63.200 63.795 -0.595 RESID 127 (L): N 127.030 127.030 124.186 2.844 RESID 127 (L): HA 3.940 3.940 4.294 -0.354 RESID 127 (L): C 176.660 176.660 178.256 -1.596 RESID 127 (L): CA 55.110 55.110 54.561 0.549 RESID 127 (L): CB 42.930 42.930 41.645 1.285 RESID 127 (L): H 8.790 8.790 8.306 0.484 RESID 128 (G): N 106.600 106.600 108.928 -2.328 RESID 128 (G): CA 48.530 48.530 47.603 0.927 RESID 128 (G): H 8.450 8.450 8.309 0.141 RESID 129 (A): HA 4.230 4.230 4.038 0.192 RESID 129 (A): C 180.410 180.410 179.213 1.197 RESID 129 (A): CA 54.920 54.920 54.565 0.355 RESID 129 (A): CB 19.130 19.130 18.292 0.838 RESID 130 (L): N 122.550 122.550 120.614 1.936 RESID 130 (L): HA 3.920 3.920 4.041 -0.121 RESID 130 (L): C 179.020 179.020 178.487 0.533 RESID 130 (L): CA 57.630 57.630 57.384 0.246 RESID 130 (L): CB 42.140 42.140 41.614 0.526 RESID 130 (L): H 8.040 8.040 7.423 0.617 RESID 131 (L): N 121.910 121.910 119.443 2.467 RESID 131 (L): HA 3.920 3.920 3.879 0.041 RESID 131 (L): C 177.910 177.910 178.444 -0.534 RESID 131 (L): CA 58.570 58.570 58.082 0.488 RESID 131 (L): CB 40.720 40.720 41.512 -0.792 RESID 131 (L): H 9.060 9.060 7.898 1.162 RESID 132 (S): N 115.530 115.530 115.068 0.462 RESID 132 (S): HA 3.970 3.970 4.071 -0.101 RESID 132 (S): C 177.140 177.140 176.801 0.339 RESID 132 (S): CA 62.340 62.340 62.268 0.072 RESID 132 (S): CB 62.370 62.370 62.861 -0.491 RESID 132 (S): H 8.730 8.730 8.099 0.631 RESID 133 (T): N 116.960 116.960 119.322 -2.362 RESID 133 (T): HA 3.860 3.860 3.974 -0.114 RESID 133 (T): C 175.670 175.670 176.544 -0.874 RESID 133 (T): CA 66.930 66.930 67.397 -0.467 RESID 133 (T): CB 68.880 68.880 68.750 0.130 RESID 133 (T): H 7.750 7.750 7.802 -0.052 RESID 134 (T): N 118.830 118.830 119.173 -0.343 RESID 134 (T): HA 3.780 3.780 3.974 -0.194 RESID 134 (T): C 176.750 176.750 176.285 0.465 RESID 134 (T): CA 67.650 67.650 67.259 0.391 RESID 134 (T): CB 67.560 67.560 68.697 -1.137 RESID 134 (T): H 7.570 7.570 7.702 -0.132 RESID 135 (L): N 121.420 121.420 121.858 -0.438 RESID 135 (L): HA 4.490 4.490 3.925 0.565 RESID 135 (L): C 180.050 180.050 178.823 1.227 RESID 135 (L): CA 57.010 57.010 58.257 -1.247 RESID 135 (L): CB 40.610 40.610 41.516 -0.906 RESID 135 (L): H 8.650 8.650 8.239 0.411 RESID 136 (N): N 117.010 117.010 117.620 -0.610 RESID 136 (N): HA 4.540 4.540 4.460 0.080 RESID 136 (N): C 175.980 175.980 177.884 -1.904 RESID 136 (N): CA 54.770 54.770 55.773 -1.003 RESID 136 (N): CB 38.440 38.440 38.252 0.188 RESID 136 (N): H 7.360 7.360 7.813 -0.453 RESID 137 (L): N 116.940 116.940 120.620 -3.680 RESID 137 (L): HA 4.160 4.160 3.988 0.172 RESID 137 (L): CA 55.430 55.430 57.681 -2.251 RESID 137 (L): CB 41.570 41.570 41.637 -0.067 RESID 137 (L): H 7.810 7.810 7.527 0.283 RESID 138 (C): N 115.430 115.430 114.498 0.932 RESID 138 (C): HA 4.410 4.410 4.225 0.185 RESID 138 (C): CA 55.480 55.480 60.919 -5.439 RESID 138 (C): CB 41.200 41.200 26.600 14.600 RESID 138 (C): H 7.450 7.450 7.892 -0.442 RESID 139 (G): C 178.800 178.800 173.731 5.069 RESID 139 (G): CA 45.500 45.500 45.002 0.499 RESID 140 (K): N 119.830 119.830 122.281 -2.451 RESID 140 (K): HA 4.320 4.320 4.448 -0.128 RESID 140 (K): C 175.820 175.820 177.204 -1.384 RESID 140 (K): CA 55.680 55.680 56.188 -0.508 RESID 140 (K): CB 32.800 32.800 33.470 -0.670 RESID 140 (K): H 7.760 7.760 7.457 0.303 N HA C CA CB H RESID 28 (D): 1.276 ----- 0.651 0.883 -0.476 0.053 RESID 29 (L): 2.529 ----- 0.117 0.661 -0.462 -0.066 RESID 30 (G): 0.014 ----- ----- 1.119 ----- 0.167 RESID 44 (P): ----- ----- ----- 1.658 -0.170 ----- RESID 45 (A): 0.672 ----- ----- 0.650 ----- 0.369 RESID 49 (P): ----- -0.102 ----- -0.217 0.123 ----- RESID 50 (V): -1.998 -0.106 ----- 0.830 0.314 -0.115 RESID 51 (P): ----- 0.039 ----- -0.445 -0.156 ----- RESID 52 (L): 2.077 0.202 ----- -0.890 0.353 0.129 RESID 53 (P): ----- -0.209 ----- -0.123 -0.272 ----- RESID 54 (S): 0.864 0.172 ----- -0.445 -0.577 0.165 RESID 55 (P): ----- 0.009 ----- 0.033 0.270 ----- RESID 57 (S): ----- 0.114 ----- -2.538 0.515 ----- RESID 58 (N): ----- 0.713 -1.755 -1.231 0.683 ----- RESID 59 (K): 3.091 0.434 1.084 -0.688 0.050 -0.116 RESID 60 (Q): 2.378 -0.190 0.207 0.713 -0.191 0.613 RESID 61 (D): 4.516 0.158 -0.170 0.599 -0.734 -0.001 RESID 62 (I): -3.858 0.214 -2.151 0.272 0.986 0.633 RESID 63 (S): -0.606 0.094 -0.468 0.010 1.057 0.307 RESID 64 (E): 1.678 -0.146 -0.663 -0.264 -0.507 -0.336 RESID 65 (A): -2.408 0.034 0.148 -1.274 0.202 -0.589 RESID 66 (N): -3.339 0.585 -2.269 -0.077 1.420 0.471 RESID 67 (L): -3.083 0.297 0.177 -0.830 2.498 -0.447 RESID 68 (A): 4.195 0.161 -0.398 -0.243 -0.022 0.798 RESID 69 (Y): 1.241 0.211 -2.045 -2.243 -0.799 -1.013 RESID 70 (L): 0.452 0.143 -0.376 -2.365 -0.806 0.138 RESID 71 (W): 2.469 0.045 ----- -2.065 0.089 0.333 RESID 72 (P): ----- 0.192 ----- 0.409 -1.702 ----- RESID 73 (L): 0.784 0.788 -1.611 -0.698 1.126 -1.374 RESID 74 (T): -5.068 0.015 0.419 -1.419 -1.267 0.387 RESID 75 (V): -5.260 0.623 -1.314 -3.693 0.646 -0.939 RESID 76 (D): -4.818 -0.204 -0.998 -2.046 0.145 -0.275 RESID 77 (H): 1.275 0.376 -2.464 1.014 -2.374 -0.037 RESID 78 (G): -4.478 ----- -0.123 -0.039 ----- -0.283 RESID 79 (T): 3.207 0.166 -1.033 -0.106 1.500 -0.367 RESID 80 (I): -0.273 0.162 0.182 0.010 -1.129 0.280 RESID 81 (E): -5.262 -0.082 1.683 -0.306 -1.097 0.039 RESID 82 (C): -1.452 -0.199 -0.583 -4.840 16.805 -0.150 RESID 83 (L): 4.380 -0.145 ----- 0.632 -2.336 0.681 RESID 84 (P): ----- 0.128 ----- -2.045 0.167 ----- RESID 85 (S): 5.054 -0.542 -0.034 0.276 0.647 -0.316 RESID 86 (D): -1.762 -0.211 0.569 -0.402 -1.808 0.214 RESID 87 (N): -0.227 -0.512 ----- 0.380 -0.613 -0.334 RESID 88 (A): ----- -0.058 -1.613 0.465 0.347 ----- RESID 89 (V): -0.338 0.006 -0.766 -0.302 0.831 0.417 RESID 90 (F): -3.421 0.053 -0.670 0.119 1.347 -0.139 RESID 91 (V): 0.896 -0.255 1.762 1.253 -1.288 0.423 RESID 92 (A): -0.294 -0.244 ----- 2.158 -1.587 0.202 RESID 93 (P): ----- 0.085 ----- 0.304 0.324 ----- RESID 94 (D): -1.719 -0.054 -0.501 -0.451 -0.287 0.081 RESID 95 (G): -0.050 ----- 0.089 -0.558 ----- 0.245 RESID 96 (T): 2.334 -0.644 -0.622 2.902 -1.990 -0.359 RESID 97 (T): 1.892 -0.285 -0.914 0.598 -1.117 -0.604 RESID 98 (Y): -3.014 -0.341 4.292 0.355 0.922 0.124 RESID 99 (A): -2.033 -0.502 1.510 1.106 2.398 0.251 RESID 100 (L): -5.196 0.229 -2.678 -2.335 1.938 0.694 RESID 101 (N): -3.295 0.097 ----- -1.706 0.801 -0.053 RESID 102 (D): ----- -0.137 0.647 -0.748 -0.661 ----- RESID 103 (R): -0.615 -0.299 0.172 0.294 -0.370 -0.095 RESID 104 (A): -2.030 0.149 -0.071 -0.582 1.431 -0.841 RESID 105 (E): 2.117 0.575 2.008 -0.094 0.207 -0.025 RESID 106 (K): 1.520 -0.099 -0.383 -0.221 -0.713 0.424 RESID 107 (A): 0.877 -0.062 -0.408 0.033 -0.329 -0.272 RESID 108 (G): -1.529 ----- -0.201 -0.413 ----- -0.279 RESID 109 (H): 1.830 -0.110 ----- -0.349 -1.302 -0.162 RESID 111 (P): ----- -0.302 ----- 0.592 -0.373 ----- RESID 112 (I): -0.392 0.417 -4.698 -2.310 3.120 -0.658 RESID 113 (T): -2.647 -0.980 ----- -1.114 -0.375 -1.485 RESID 114 (P): ----- -0.004 ----- 1.056 0.529 ----- RESID 115 (I): 24.749 0.214 -0.174 0.052 0.305 -0.148 RESID 116 (R): -1.333 -0.206 -0.785 1.928 0.319 -0.286 RESID 117 (A): -2.391 -0.171 0.340 -0.358 -0.200 -0.306 RESID 118 (K): -2.730 0.698 1.521 1.056 1.567 0.174 RESID 119 (G): -2.105 ----- ----- -0.258 ----- 0.310 RESID 124 (Y): ----- 0.177 1.039 0.777 -1.911 ----- RESID 125 (I): 0.416 -0.277 ----- 0.179 0.248 0.259 RESID 126 (S): ----- -0.317 1.283 0.126 -0.595 ----- RESID 127 (L): 2.844 -0.354 -1.596 0.549 1.285 0.484 RESID 128 (G): -2.328 ----- ----- 0.927 ----- 0.141 RESID 129 (A): ----- 0.192 1.197 0.355 0.838 ----- RESID 130 (L): 1.936 -0.121 0.533 0.246 0.526 0.617 RESID 131 (L): 2.467 0.041 -0.534 0.488 -0.792 1.162 RESID 132 (S): 0.462 -0.101 0.339 0.072 -0.491 0.631 RESID 133 (T): -2.362 -0.114 -0.874 -0.467 0.130 -0.052 RESID 134 (T): -0.343 -0.194 0.465 0.391 -1.137 -0.132 RESID 135 (L): -0.438 0.565 1.227 -1.247 -0.906 0.411 RESID 136 (N): -0.610 0.080 -1.904 -1.003 0.188 -0.453 RESID 137 (L): -3.680 0.172 ----- -2.251 -0.067 0.283 RESID 138 (C): 0.932 0.185 ----- -5.439 14.600 -0.442 RESID 139 (G): ----- ----- 5.069 0.499 ----- ----- RESID 140 (K): -2.451 -0.128 -1.384 -0.508 -0.670 0.303 DATA CS_STAT_INFO N RMS: 3.869 ppm Count: 73 Average Difference: 0.052 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 90 Average Difference: -0.023 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 63 Average Difference: 0.167 +/- 1.510 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 92 Average Difference: 0.265 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 2.645 ppm Count: 84 Average Difference: -0.342 +/- 2.638 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 73 Average Difference: 0.002 +/- 0.480 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.513 0.717 RESID 27 (P): CB 32.050 32.050 32.065 -0.015 RESID 28 (D): N 120.030 120.030 119.464 0.566 RESID 28 (D): C 176.130 176.130 175.626 0.504 RESID 28 (D): CA 54.170 54.170 54.154 0.016 RESID 28 (D): CB 40.860 40.860 41.581 -0.721 RESID 28 (D): H 8.260 8.260 8.259 0.001 RESID 29 (L): N 123.030 123.030 121.962 1.068 RESID 29 (L): C 177.870 177.870 176.985 0.885 RESID 29 (L): CA 55.160 55.160 54.653 0.507 RESID 29 (L): CB 42.270 42.270 43.288 -1.018 RESID 29 (L): H 8.120 8.120 8.055 0.065 RESID 30 (G): N 109.350 109.350 112.152 -2.802 RESID 30 (G): CA 45.340 45.340 44.625 0.715 RESID 30 (G): H 8.410 8.410 8.362 0.048 RESID 44 (P): CA 63.590 63.590 62.641 0.949 RESID 44 (P): CB 31.990 31.990 32.136 -0.146 RESID 45 (A): N 122.140 122.140 122.552 -0.412 RESID 45 (A): CA 52.670 52.670 52.704 -0.034 RESID 45 (A): H 8.350 8.350 7.977 0.373 RESID 49 (P): HA 4.300 4.300 4.204 0.096 RESID 49 (P): CA 62.950 62.950 63.169 -0.219 RESID 49 (P): CB 31.990 31.990 32.153 -0.163 RESID 50 (V): N 124.190 124.190 125.018 -0.828 RESID 50 (V): HA 4.320 4.320 4.315 0.005 RESID 50 (V): CA 59.850 59.850 59.686 0.164 RESID 50 (V): CB 32.480 32.480 32.476 0.004 RESID 50 (V): H 8.070 8.070 8.172 -0.102 RESID 51 (P): HA 4.350 4.350 4.292 0.058 RESID 51 (P): CA 62.930 62.930 63.224 -0.294 RESID 51 (P): CB 31.980 31.980 32.107 -0.127 RESID 52 (L): N 124.500 124.500 122.003 2.497 RESID 52 (L): HA 4.490 4.490 4.250 0.240 RESID 52 (L): CA 52.890 52.890 53.794 -0.904 RESID 52 (L): CB 42.190 42.190 41.418 0.772 RESID 52 (L): H 8.360 8.360 8.180 0.180 RESID 53 (P): HA 4.410 4.410 4.350 0.060 RESID 53 (P): CA 62.330 62.330 62.720 -0.390 RESID 53 (P): CB 31.990 31.990 32.120 -0.130 RESID 54 (S): N 117.380 117.380 116.996 0.384 RESID 54 (S): HA 4.600 4.600 4.339 0.261 RESID 54 (S): CA 56.710 56.710 57.298 -0.589 RESID 54 (S): CB 62.500 62.500 63.162 -0.662 RESID 54 (S): H 8.400 8.400 8.111 0.289 RESID 55 (P): HA 4.550 4.550 4.558 -0.008 RESID 55 (P): CA 62.540 62.540 62.413 0.128 RESID 55 (P): CB 32.620 32.620 32.143 0.477 RESID 57 (S): HA 4.420 4.420 4.329 0.091 RESID 57 (S): CA 57.580 57.580 59.860 -2.280 RESID 57 (S): CB 63.780 63.780 63.227 0.552 RESID 58 (N): HA 4.990 4.990 4.418 0.572 RESID 58 (N): C 172.230 172.230 173.863 -1.633 RESID 58 (N): CA 53.670 53.670 54.675 -1.005 RESID 58 (N): CB 37.850 37.850 37.123 0.727 RESID 59 (K): N 117.660 117.660 117.988 -0.328 RESID 59 (K): HA 5.360 5.360 4.921 0.439 RESID 59 (K): C 175.120 175.120 173.822 1.298 RESID 59 (K): CA 54.860 54.860 56.088 -1.228 RESID 59 (K): CB 36.450 36.450 36.540 -0.090 RESID 59 (K): H 7.640 7.640 7.773 -0.133 RESID 60 (Q): N 120.680 120.680 121.218 -0.538 RESID 60 (Q): HA 4.490 4.490 4.638 -0.148 RESID 60 (Q): C 173.640 173.640 173.258 0.382 RESID 60 (Q): CA 55.480 55.480 54.791 0.689 RESID 60 (Q): CB 33.990 33.990 34.177 -0.187 RESID 60 (Q): H 8.930 8.930 8.421 0.509 RESID 61 (D): N 126.170 126.170 121.409 4.761 RESID 61 (D): HA 5.050 5.050 4.818 0.232 RESID 61 (D): C 175.000 175.000 175.230 -0.230 RESID 61 (D): CA 54.880 54.880 54.411 0.469 RESID 61 (D): CB 40.770 40.770 41.452 -0.682 RESID 61 (D): H 8.540 8.540 8.556 -0.016 RESID 62 (I): N 121.100 121.100 125.375 -4.275 RESID 62 (I): HA 4.780 4.780 4.563 0.217 RESID 62 (I): C 171.480 171.480 173.620 -2.140 RESID 62 (I): CA 60.090 60.090 59.573 0.517 RESID 62 (I): CB 43.140 43.140 42.534 0.606 RESID 62 (I): H 8.970 8.970 8.409 0.561 RESID 63 (S): N 119.430 119.430 121.195 -1.765 RESID 63 (S): HA 4.680 4.680 4.511 0.169 RESID 63 (S): C 174.030 174.030 174.354 -0.324 RESID 63 (S): CA 56.550 56.550 56.568 -0.018 RESID 63 (S): CB 67.320 67.320 66.142 1.178 RESID 63 (S): H 8.520 8.520 7.992 0.528 RESID 64 (E): N 121.250 121.250 120.123 1.127 RESID 64 (E): HA 2.770 2.770 2.952 -0.182 RESID 64 (E): C 177.190 177.190 177.833 -0.643 RESID 64 (E): CA 58.590 58.590 58.857 -0.267 RESID 64 (E): CB 28.140 28.140 28.617 -0.477 RESID 64 (E): H 7.400 7.400 7.592 -0.192 RESID 65 (A): N 119.250 119.250 122.091 -2.841 RESID 65 (A): HA 3.860 3.860 3.868 -0.008 RESID 65 (A): C 179.630 179.630 179.556 0.074 RESID 65 (A): CA 53.810 53.810 54.737 -0.927 RESID 65 (A): CB 18.400 18.400 17.948 0.452 RESID 65 (A): H 7.700 7.700 8.274 -0.574 RESID 66 (N): N 112.360 112.360 116.385 -4.025 RESID 66 (N): HA 5.030 5.030 4.481 0.549 RESID 66 (N): C 174.580 174.580 177.376 -2.796 RESID 66 (N): CA 55.550 55.550 55.670 -0.120 RESID 66 (N): CB 39.930 39.930 38.469 1.461 RESID 66 (N): H 7.960 7.960 7.473 0.487 RESID 67 (L): N 115.390 115.390 118.699 -3.309 RESID 67 (L): HA 4.650 4.650 4.220 0.430 RESID 67 (L): C 176.500 176.500 176.909 -0.409 RESID 67 (L): CA 54.350 54.350 56.134 -1.784 RESID 67 (L): CB 44.670 44.670 42.029 2.641 RESID 67 (L): H 7.050 7.050 7.586 -0.536 RESID 68 (A): N 125.680 125.680 120.333 5.347 RESID 68 (A): HA 3.890 3.890 3.756 0.134 RESID 68 (A): C 177.480 177.480 178.271 -0.791 RESID 68 (A): CA 53.550 53.550 53.333 0.217 RESID 68 (A): CB 17.150 17.150 17.215 -0.065 RESID 68 (A): H 8.880 8.880 7.991 0.889 RESID 69 (Y): N 119.780 119.780 120.150 -0.370 RESID 69 (Y): HA 4.490 4.490 4.315 0.175 RESID 69 (Y): C 175.340 175.340 177.350 -2.010 RESID 69 (Y): CA 58.640 58.640 60.738 -2.098 RESID 69 (Y): CB 37.280 37.280 38.059 -0.779 RESID 69 (Y): H 7.420 7.420 8.507 -1.087 RESID 70 (L): N 118.820 118.820 116.994 1.826 RESID 70 (L): HA 4.290 4.290 4.152 0.138 RESID 70 (L): C 176.770 176.770 177.466 -0.696 RESID 70 (L): CA 53.880 53.880 55.635 -1.755 RESID 70 (L): CB 41.300 41.300 41.796 -0.496 RESID 70 (L): H 7.690 7.690 7.463 0.227 RESID 71 (W): N 124.110 124.110 122.629 1.481 RESID 71 (W): HA 4.590 4.590 4.541 0.049 RESID 71 (W): CA 54.150 54.150 56.063 -1.913 RESID 71 (W): CB 30.210 30.210 30.408 -0.198 RESID 71 (W): H 8.130 8.130 7.690 0.440 RESID 72 (P): HA 4.580 4.580 4.394 0.186 RESID 72 (P): CA 63.590 63.590 63.175 0.415 RESID 72 (P): CB 31.060 31.060 32.777 -1.717 RESID 73 (L): N 118.760 118.760 117.852 0.908 RESID 73 (L): HA 5.400 5.400 4.602 0.798 RESID 73 (L): C 176.620 176.620 178.334 -1.714 RESID 73 (L): CA 53.050 53.050 53.733 -0.682 RESID 73 (L): CB 44.260 44.260 43.063 1.197 RESID 73 (L): H 5.190 5.190 6.651 -1.461 RESID 74 (T): N 110.120 110.120 115.603 -5.483 RESID 74 (T): HA 4.250 4.250 4.226 0.024 RESID 74 (T): C 176.080 176.080 175.485 0.595 RESID 74 (T): CA 62.690 62.690 64.126 -1.436 RESID 74 (T): CB 67.930 67.930 69.226 -1.296 RESID 74 (T): H 9.010 9.010 8.674 0.336 RESID 75 (V): N 113.030 113.030 118.777 -5.747 RESID 75 (V): HA 4.810 4.810 4.238 0.572 RESID 75 (V): C 176.010 176.010 177.264 -1.254 RESID 75 (V): CA 59.100 59.100 62.555 -3.455 RESID 75 (V): CB 33.220 33.220 32.408 0.812 RESID 75 (V): H 6.660 6.660 7.640 -0.980 RESID 76 (D): N 119.590 119.590 124.555 -4.965 RESID 76 (D): HA 4.490 4.490 4.678 -0.188 RESID 76 (D): C 175.060 175.060 176.069 -1.009 RESID 76 (D): CA 55.110 55.110 57.173 -2.063 RESID 76 (D): CB 41.300 41.300 41.166 0.134 RESID 76 (D): H 8.770 8.770 9.037 -0.267 RESID 77 (H): N 113.300 113.300 112.019 1.281 RESID 77 (H): HA 5.090 5.090 4.716 0.374 RESID 77 (H): C 171.370 171.370 173.845 -2.475 RESID 77 (H): CA 55.590 55.590 54.555 1.035 RESID 77 (H): CB 30.190 30.190 32.575 -2.385 RESID 77 (H): H 7.650 7.650 7.673 -0.023 RESID 78 (G): N 101.350 101.350 105.303 -3.953 RESID 78 (G): C 172.110 172.110 172.413 -0.303 RESID 78 (G): CA 45.810 45.810 45.803 0.007 RESID 78 (G): H 8.450 8.450 8.710 -0.260 RESID 79 (T): N 120.230 120.230 117.090 3.140 RESID 79 (T): HA 5.110 5.110 4.863 0.247 RESID 79 (T): C 172.920 172.920 173.807 -0.887 RESID 79 (T): CA 61.480 61.480 62.132 -0.652 RESID 79 (T): CB 72.130 72.130 70.624 1.506 RESID 79 (T): H 8.080 8.080 8.473 -0.393 RESID 80 (I): N 119.620 119.620 120.633 -1.013 RESID 80 (I): HA 5.140 5.140 4.896 0.244 RESID 80 (I): C 174.340 174.340 174.016 0.324 RESID 80 (I): CA 59.350 59.350 59.548 -0.198 RESID 80 (I): CB 39.550 39.550 40.205 -0.655 RESID 80 (I): H 8.970 8.970 8.732 0.238 RESID 81 (E): N 119.960 119.960 125.696 -5.736 RESID 81 (E): HA 5.000 5.000 5.073 -0.073 RESID 81 (E): C 176.130 176.130 174.528 1.602 RESID 81 (E): CA 54.560 54.560 54.865 -0.305 RESID 81 (E): CB 33.390 33.390 34.560 -1.170 RESID 81 (E): H 8.350 8.350 8.282 0.068 RESID 82 (C): N 123.110 123.110 124.613 -1.503 RESID 82 (C): HA 4.930 4.930 5.034 -0.104 RESID 82 (C): C 174.430 174.430 174.989 -0.559 RESID 82 (C): CA 54.240 54.240 59.167 -4.927 RESID 82 (C): CB 43.720 43.720 26.393 17.327 RESID 82 (C): H 8.220 8.220 8.392 -0.172 RESID 83 (L): N 131.660 131.660 127.335 4.325 RESID 83 (L): HA 4.530 4.530 4.712 -0.182 RESID 83 (L): CA 53.900 53.900 52.777 1.123 RESID 83 (L): CB 40.200 40.200 42.844 -2.644 RESID 83 (L): H 8.910 8.910 8.142 0.768 RESID 84 (P): HA 4.370 4.370 4.264 0.106 RESID 84 (P): CA 63.190 63.190 64.762 -1.572 RESID 84 (P): CB 31.930 31.930 31.767 0.163 RESID 85 (S): N 117.620 117.620 113.961 3.659 RESID 85 (S): HA 3.870 3.870 4.430 -0.560 RESID 85 (S): C 174.350 174.350 173.864 0.486 RESID 85 (S): CA 58.970 58.970 59.015 -0.045 RESID 85 (S): CB 63.820 63.820 63.270 0.550 RESID 85 (S): H 7.660 7.660 8.217 -0.557 RESID 86 (D): N 117.590 117.590 118.076 -0.486 RESID 86 (D): HA 4.140 4.140 4.347 -0.207 RESID 86 (D): C 174.480 174.480 174.041 0.439 RESID 86 (D): CA 54.980 54.980 55.575 -0.595 RESID 86 (D): CB 37.850 37.850 38.796 -0.946 RESID 86 (D): H 8.490 8.490 8.247 0.243 RESID 87 (N): N 117.160 117.160 113.619 3.541 RESID 87 (N): HA 4.530 4.530 5.085 -0.555 RESID 87 (N): CA 52.480 52.480 51.701 0.779 RESID 87 (N): CB 40.040 40.040 41.400 -1.360 RESID 87 (N): H 7.260 7.260 7.620 -0.360 RESID 88 (A): HA 4.730 4.730 4.770 -0.040 RESID 88 (A): C 174.620 174.620 176.302 -1.682 RESID 88 (A): CA 51.230 51.230 50.626 0.604 RESID 88 (A): CB 20.540 20.540 20.214 0.326 RESID 89 (V): N 116.580 116.580 117.376 -0.796 RESID 89 (V): HA 5.100 5.100 5.042 0.058 RESID 89 (V): C 172.750 172.750 173.501 -0.751 RESID 89 (V): CA 58.980 58.980 59.400 -0.420 RESID 89 (V): CB 36.220 36.220 35.563 0.657 RESID 89 (V): H 8.740 8.740 8.210 0.530 RESID 90 (F): N 120.300 120.300 123.248 -2.948 RESID 90 (F): HA 5.150 5.150 5.106 0.044 RESID 90 (F): C 172.910 172.910 173.648 -0.738 RESID 90 (F): CA 55.800 55.800 55.654 0.146 RESID 90 (F): CB 43.650 43.650 42.322 1.329 RESID 90 (F): H 8.950 8.950 8.988 -0.038 RESID 91 (V): N 129.020 129.020 127.539 1.481 RESID 91 (V): HA 4.460 4.460 4.656 -0.196 RESID 91 (V): C 175.910 175.910 173.988 1.922 RESID 91 (V): CA 60.780 60.780 60.496 0.284 RESID 91 (V): CB 32.020 32.020 34.033 -2.013 RESID 91 (V): H 9.090 9.090 8.659 0.431 RESID 92 (A): N 129.760 129.760 129.402 0.358 RESID 92 (A): HA 4.500 4.500 4.754 -0.254 RESID 92 (A): CA 50.850 50.850 48.752 2.098 RESID 92 (A): CB 18.050 18.050 19.490 -1.440 RESID 92 (A): H 8.680 8.680 8.418 0.262 RESID 93 (P): HA 4.160 4.160 4.068 0.092 RESID 93 (P): CA 65.400 65.400 65.084 0.316 RESID 93 (P): CB 31.940 31.940 31.609 0.331 RESID 94 (D): N 113.220 113.220 114.960 -1.740 RESID 94 (D): HA 4.420 4.420 4.466 -0.046 RESID 94 (D): C 176.980 176.980 177.479 -0.499 RESID 94 (D): CA 53.530 53.530 53.990 -0.460 RESID 94 (D): CB 39.580 39.580 39.861 -0.281 RESID 94 (D): H 7.890 7.890 7.807 0.083 RESID 95 (G): N 109.120 109.120 108.577 0.543 RESID 95 (G): C 174.440 174.440 174.368 0.072 RESID 95 (G): CA 44.560 44.560 45.063 -0.503 RESID 95 (G): H 8.500 8.500 8.154 0.346 RESID 96 (T): N 120.350 120.350 118.043 2.307 RESID 96 (T): HA 3.780 3.780 4.400 -0.620 RESID 96 (T): C 172.590 172.590 173.455 -0.865 RESID 96 (T): CA 64.660 64.660 62.504 2.156 RESID 96 (T): CB 68.330 68.330 70.161 -1.831 RESID 96 (T): H 8.100 8.100 8.466 -0.366 RESID 97 (T): N 122.660 122.660 121.644 1.016 RESID 97 (T): HA 4.590 4.590 4.775 -0.185 RESID 97 (T): C 173.000 173.000 173.654 -0.654 RESID 97 (T): CA 62.700 62.700 61.881 0.819 RESID 97 (T): CB 68.840 68.840 70.010 -1.170 RESID 97 (T): H 7.850 7.850 8.476 -0.626 RESID 98 (Y): N 122.890 122.890 125.806 -2.916 RESID 98 (Y): HA 4.940 4.940 5.298 -0.358 RESID 98 (Y): C 178.970 178.970 174.757 4.213 RESID 98 (Y): CA 56.510 56.510 56.186 0.324 RESID 98 (Y): CB 42.950 42.950 41.977 0.973 RESID 98 (Y): H 9.460 9.460 9.239 0.221 RESID 99 (A): N 121.760 121.760 123.546 -1.786 RESID 99 (A): HA 4.110 4.110 4.621 -0.511 RESID 99 (A): C 178.010 178.010 176.370 1.640 RESID 99 (A): CA 52.270 52.270 51.181 1.089 RESID 99 (A): CB 22.050 22.050 19.630 2.420 RESID 99 (A): H 9.110 9.110 8.863 0.247 RESID 100 (L): N 119.330 119.330 124.692 -5.362 RESID 100 (L): HA 4.470 4.470 4.209 0.261 RESID 100 (L): C 174.720 174.720 177.065 -2.345 RESID 100 (L): CA 54.140 54.140 56.777 -2.637 RESID 100 (L): CB 44.630 44.630 42.559 2.071 RESID 100 (L): H 8.950 8.950 8.244 0.706 RESID 101 (N): N 112.600 112.600 115.261 -2.661 RESID 101 (N): HA 4.920 4.920 4.881 0.039 RESID 101 (N): CA 49.930 49.930 51.101 -1.171 RESID 101 (N): CB 40.600 40.600 39.333 1.267 RESID 101 (N): H 7.550 7.550 7.679 -0.129 RESID 102 (D): HA 4.190 4.190 4.443 -0.253 RESID 102 (D): C 178.770 178.770 178.091 0.679 RESID 102 (D): CA 56.880 56.880 57.836 -0.956 RESID 102 (D): CB 39.980 39.980 41.078 -1.098 RESID 103 (R): N 119.370 119.370 119.008 0.362 RESID 103 (R): HA 3.830 3.830 4.038 -0.208 RESID 103 (R): C 178.550 178.550 178.497 0.053 RESID 103 (R): CA 59.380 59.380 59.075 0.305 RESID 103 (R): CB 29.500 29.500 29.978 -0.478 RESID 103 (R): H 7.970 7.970 8.239 -0.269 RESID 104 (A): N 120.110 120.110 121.757 -1.647 RESID 104 (A): HA 4.210 4.210 4.081 0.129 RESID 104 (A): C 179.510 179.510 179.464 0.046 RESID 104 (A): CA 54.750 54.750 55.204 -0.454 RESID 104 (A): CB 19.670 19.670 18.354 1.316 RESID 104 (A): H 7.610 7.610 8.542 -0.932 RESID 105 (E): N 120.460 120.460 118.798 1.662 RESID 105 (E): HA 4.710 4.710 4.235 0.475 RESID 105 (E): C 181.710 181.710 179.700 2.010 RESID 105 (E): CA 58.680 58.680 58.890 -0.210 RESID 105 (E): CB 29.490 29.490 29.584 -0.094 RESID 105 (E): H 7.750 7.750 7.785 -0.035 RESID 106 (K): N 121.980 121.980 120.749 1.231 RESID 106 (K): HA 4.020 4.020 4.092 -0.072 RESID 106 (K): C 177.890 177.890 178.043 -0.153 RESID 106 (K): CA 58.470 58.470 58.725 -0.255 RESID 106 (K): CB 31.730 31.730 32.432 -0.702 RESID 106 (K): H 8.380 8.380 8.055 0.325 RESID 107 (A): N 119.850 119.850 119.031 0.819 RESID 107 (A): HA 4.260 4.260 4.312 -0.052 RESID 107 (A): C 177.210 177.210 177.639 -0.429 RESID 107 (A): CA 52.270 52.270 52.239 0.031 RESID 107 (A): CB 18.740 18.740 19.048 -0.308 RESID 107 (A): H 7.400 7.400 7.631 -0.231 RESID 108 (G): N 104.560 104.560 105.996 -1.436 RESID 108 (G): C 174.300 174.300 174.456 -0.156 RESID 108 (G): CA 44.610 44.610 45.018 -0.408 RESID 108 (G): H 7.560 7.560 7.822 -0.262 RESID 109 (H): N 122.550 122.550 120.633 1.917 RESID 109 (H): HA 4.770 4.770 4.921 -0.151 RESID 109 (H): CA 54.580 54.580 54.718 -0.138 RESID 109 (H): CB 29.590 29.590 30.925 -1.335 RESID 109 (H): H 7.590 7.590 7.744 -0.154 RESID 111 (P): HA 4.560 4.560 4.830 -0.270 RESID 111 (P): CA 62.730 62.730 62.080 0.650 RESID 111 (P): CB 32.800 32.800 33.108 -0.308 RESID 112 (I): N 119.770 119.770 119.700 0.070 RESID 112 (I): HA 3.860 3.860 3.485 0.375 RESID 112 (I): C 172.800 172.800 177.533 -4.733 RESID 112 (I): CA 61.190 61.190 63.480 -2.290 RESID 112 (I): CB 40.440 40.440 37.290 3.150 RESID 112 (I): H 7.890 7.890 8.322 -0.432 RESID 113 (T): N 113.610 113.610 116.337 -2.727 RESID 113 (T): HA 3.010 3.010 3.980 -0.970 RESID 113 (T): CA 66.860 66.860 67.989 -1.129 RESID 113 (T): CB 66.920 66.920 67.276 -0.356 RESID 113 (T): H 7.070 7.070 8.574 -1.504 RESID 114 (P): HA 4.340 4.340 4.344 -0.004 RESID 114 (P): CA 66.080 66.080 65.005 1.075 RESID 114 (P): CB 32.080 32.080 31.542 0.538 RESID 115 (I): N 134.770 134.770 110.091 24.679 RESID 115 (I): HA 4.610 4.610 4.390 0.220 RESID 115 (I): C 174.800 174.800 174.974 -0.174 RESID 115 (I): CA 60.000 60.000 59.929 0.071 RESID 115 (I): CB 37.860 37.860 37.504 0.356 RESID 115 (I): H 7.510 7.510 7.616 -0.106 RESID 116 (R): N 120.890 120.890 122.299 -1.409 RESID 116 (R): HA 3.970 3.970 4.168 -0.198 RESID 116 (R): C 174.910 174.910 175.742 -0.832 RESID 116 (R): CA 57.780 57.780 55.930 1.850 RESID 116 (R): CB 31.870 31.870 31.493 0.377 RESID 116 (R): H 7.280 7.280 7.568 -0.288 RESID 117 (A): N 125.400 125.400 127.925 -2.525 RESID 117 (A): HA 4.230 4.230 4.378 -0.148 RESID 117 (A): C 176.290 176.290 175.700 0.590 RESID 117 (A): CA 50.780 50.780 51.204 -0.424 RESID 117 (A): CB 20.290 20.290 20.720 -0.430 RESID 117 (A): H 8.150 8.150 8.401 -0.251 RESID 118 (K): N 119.890 119.890 122.825 -2.935 RESID 118 (K): HA 4.590 4.590 3.722 0.868 RESID 118 (K): C 177.400 177.400 176.336 1.064 RESID 118 (K): CA 55.670 55.670 55.069 0.601 RESID 118 (K): CB 34.510 34.510 33.398 1.112 RESID 118 (K): H 8.360 8.360 8.308 0.052 RESID 119 (G): N 108.630 108.630 112.032 -3.402 RESID 119 (G): CA 43.610 43.610 44.257 -0.647 RESID 119 (G): H 8.320 8.320 7.956 0.364 RESID 124 (Y): HA 4.900 4.900 4.738 0.162 RESID 124 (Y): C 177.430 177.430 176.455 0.975 RESID 124 (Y): CA 57.970 57.970 57.305 0.665 RESID 124 (Y): CB 38.650 38.650 40.593 -1.943 RESID 125 (I): N 123.670 123.670 122.531 1.139 RESID 125 (I): HA 3.840 3.840 4.162 -0.322 RESID 125 (I): CA 61.730 61.730 61.484 0.246 RESID 125 (I): CB 38.510 38.510 38.398 0.112 RESID 125 (I): H 8.340 8.340 8.060 0.280 RESID 126 (S): HA 4.070 4.070 4.406 -0.336 RESID 126 (S): C 176.290 176.290 175.055 1.235 RESID 126 (S): CA 59.190 59.190 58.544 0.646 RESID 126 (S): CB 63.200 63.200 63.780 -0.580 RESID 127 (L): N 127.030 127.030 124.068 2.962 RESID 127 (L): HA 3.940 3.940 4.309 -0.369 RESID 127 (L): C 176.660 176.660 178.311 -1.651 RESID 127 (L): CA 55.110 55.110 54.666 0.444 RESID 127 (L): CB 42.930 42.930 41.655 1.275 RESID 127 (L): H 8.790 8.790 8.381 0.409 RESID 128 (G): N 106.600 106.600 108.907 -2.307 RESID 128 (G): CA 48.530 48.530 47.611 0.919 RESID 128 (G): H 8.450 8.450 8.319 0.131 RESID 129 (A): HA 4.230 4.230 4.101 0.129 RESID 129 (A): C 180.410 180.410 179.417 0.993 RESID 129 (A): CA 54.920 54.920 54.663 0.257 RESID 129 (A): CB 19.130 19.130 18.240 0.890 RESID 130 (L): N 122.550 122.550 120.533 2.017 RESID 130 (L): HA 3.920 3.920 4.034 -0.114 RESID 130 (L): C 179.020 179.020 178.488 0.532 RESID 130 (L): CA 57.630 57.630 57.406 0.224 RESID 130 (L): CB 42.140 42.140 41.619 0.521 RESID 130 (L): H 8.040 8.040 7.453 0.587 RESID 131 (L): N 121.910 121.910 119.197 2.713 RESID 131 (L): HA 3.920 3.920 3.855 0.065 RESID 131 (L): C 177.910 177.910 178.531 -0.621 RESID 131 (L): CA 58.570 58.570 58.089 0.481 RESID 131 (L): CB 40.720 40.720 41.397 -0.677 RESID 131 (L): H 9.060 9.060 7.890 1.170 RESID 132 (S): N 115.530 115.530 113.694 1.836 RESID 132 (S): HA 3.970 3.970 4.072 -0.102 RESID 132 (S): C 177.140 177.140 176.540 0.600 RESID 132 (S): CA 62.340 62.340 62.099 0.241 RESID 132 (S): CB 62.370 62.370 62.920 -0.550 RESID 132 (S): H 8.730 8.730 8.223 0.507 RESID 133 (T): N 116.960 116.960 117.912 -0.952 RESID 133 (T): HA 3.860 3.860 4.006 -0.146 RESID 133 (T): C 175.670 175.670 176.603 -0.933 RESID 133 (T): CA 66.930 66.930 67.342 -0.412 RESID 133 (T): CB 68.880 68.880 68.463 0.417 RESID 133 (T): H 7.750 7.750 7.802 -0.052 RESID 134 (T): N 118.830 118.830 118.917 -0.087 RESID 134 (T): HA 3.780 3.780 4.078 -0.298 RESID 134 (T): C 176.750 176.750 176.212 0.538 RESID 134 (T): CA 67.650 67.650 66.618 1.032 RESID 134 (T): CB 67.560 67.560 68.334 -0.774 RESID 134 (T): H 7.570 7.570 7.735 -0.165 RESID 135 (L): N 121.420 121.420 122.000 -0.580 RESID 135 (L): HA 4.490 4.490 3.902 0.588 RESID 135 (L): C 180.050 180.050 178.951 1.099 RESID 135 (L): CA 57.010 57.010 58.363 -1.353 RESID 135 (L): CB 40.610 40.610 41.366 -0.756 RESID 135 (L): H 8.650 8.650 8.349 0.301 RESID 136 (N): N 117.010 117.010 117.631 -0.621 RESID 136 (N): HA 4.540 4.540 4.457 0.083 RESID 136 (N): C 175.980 175.980 177.891 -1.911 RESID 136 (N): CA 54.770 54.770 55.791 -1.021 RESID 136 (N): CB 38.440 38.440 38.236 0.204 RESID 136 (N): H 7.360 7.360 7.811 -0.451 RESID 137 (L): N 116.940 116.940 120.797 -3.857 RESID 137 (L): HA 4.160 4.160 3.986 0.174 RESID 137 (L): CA 55.430 55.430 57.802 -2.372 RESID 137 (L): CB 41.570 41.570 41.556 0.014 RESID 137 (L): H 7.810 7.810 7.567 0.243 RESID 138 (C): N 115.430 115.430 116.115 -0.685 RESID 138 (C): HA 4.410 4.410 4.195 0.215 RESID 138 (C): CA 55.480 55.480 61.590 -6.110 RESID 138 (C): CB 41.200 41.200 26.427 14.773 RESID 138 (C): H 7.450 7.450 8.146 -0.696 RESID 139 (G): C 178.800 178.800 173.644 5.156 RESID 139 (G): CA 45.500 45.500 44.934 0.565 RESID 140 (K): N 119.830 119.830 122.181 -2.351 RESID 140 (K): HA 4.320 4.320 4.430 -0.110 RESID 140 (K): C 175.820 175.820 176.804 -0.984 RESID 140 (K): CA 55.680 55.680 55.655 0.025 RESID 140 (K): CB 32.800 32.800 33.135 -0.335 RESID 140 (K): H 7.760 7.760 7.427 0.333 N HA C CA CB H RESID 28 (D): 0.566 ----- 0.504 0.016 -0.721 0.001 RESID 29 (L): 1.068 ----- 0.885 0.507 -1.018 0.065 RESID 30 (G): -2.802 ----- ----- 0.715 ----- 0.048 RESID 44 (P): ----- ----- ----- 0.949 -0.146 ----- RESID 45 (A): -0.412 ----- ----- -0.034 ----- 0.373 RESID 49 (P): ----- 0.096 ----- -0.219 -0.163 ----- RESID 50 (V): -0.828 0.005 ----- 0.164 0.004 -0.102 RESID 51 (P): ----- 0.058 ----- -0.294 -0.127 ----- RESID 52 (L): 2.497 0.240 ----- -0.904 0.772 0.180 RESID 53 (P): ----- 0.060 ----- -0.390 -0.130 ----- RESID 54 (S): 0.384 0.261 ----- -0.589 -0.662 0.289 RESID 55 (P): ----- -0.008 ----- 0.128 0.477 ----- RESID 57 (S): ----- 0.091 ----- -2.280 0.552 ----- RESID 58 (N): ----- 0.572 -1.633 -1.005 0.727 ----- RESID 59 (K): -0.328 0.439 1.298 -1.228 -0.090 -0.133 RESID 60 (Q): -0.538 -0.148 0.382 0.689 -0.187 0.509 RESID 61 (D): 4.761 0.232 -0.230 0.469 -0.682 -0.016 RESID 62 (I): -4.275 0.217 -2.140 0.517 0.606 0.561 RESID 63 (S): -1.765 0.169 -0.324 -0.018 1.178 0.528 RESID 64 (E): 1.127 -0.182 -0.643 -0.267 -0.477 -0.192 RESID 65 (A): -2.841 -0.008 0.074 -0.927 0.452 -0.574 RESID 66 (N): -4.025 0.549 -2.796 -0.120 1.461 0.487 RESID 67 (L): -3.309 0.430 -0.409 -1.784 2.641 -0.536 RESID 68 (A): 5.347 0.134 -0.791 0.217 -0.065 0.889 RESID 69 (Y): -0.370 0.175 -2.010 -2.098 -0.779 -1.087 RESID 70 (L): 1.826 0.138 -0.696 -1.755 -0.496 0.227 RESID 71 (W): 1.481 0.049 ----- -1.913 -0.198 0.440 RESID 72 (P): ----- 0.186 ----- 0.415 -1.717 ----- RESID 73 (L): 0.908 0.798 -1.714 -0.682 1.197 -1.461 RESID 74 (T): -5.483 0.024 0.595 -1.436 -1.296 0.336 RESID 75 (V): -5.747 0.572 -1.254 -3.455 0.812 -0.980 RESID 76 (D): -4.965 -0.188 -1.009 -2.063 0.134 -0.267 RESID 77 (H): 1.281 0.374 -2.475 1.035 -2.385 -0.023 RESID 78 (G): -3.953 ----- -0.303 0.007 ----- -0.260 RESID 79 (T): 3.140 0.247 -0.887 -0.652 1.506 -0.393 RESID 80 (I): -1.013 0.244 0.324 -0.198 -0.655 0.238 RESID 81 (E): -5.736 -0.073 1.602 -0.305 -1.170 0.068 RESID 82 (C): -1.503 -0.104 -0.559 -4.927 17.327 -0.172 RESID 83 (L): 4.325 -0.182 ----- 1.123 -2.644 0.768 RESID 84 (P): ----- 0.106 ----- -1.572 0.163 ----- RESID 85 (S): 3.659 -0.560 0.486 -0.045 0.550 -0.557 RESID 86 (D): -0.486 -0.207 0.439 -0.595 -0.946 0.243 RESID 87 (N): 3.541 -0.555 ----- 0.779 -1.360 -0.360 RESID 88 (A): ----- -0.040 -1.682 0.604 0.326 ----- RESID 89 (V): -0.796 0.058 -0.751 -0.420 0.657 0.530 RESID 90 (F): -2.948 0.044 -0.738 0.146 1.329 -0.038 RESID 91 (V): 1.481 -0.196 1.922 0.284 -2.013 0.431 RESID 92 (A): 0.358 -0.254 ----- 2.098 -1.440 0.262 RESID 93 (P): ----- 0.092 ----- 0.316 0.331 ----- RESID 94 (D): -1.740 -0.046 -0.499 -0.460 -0.281 0.083 RESID 95 (G): 0.543 ----- 0.072 -0.503 ----- 0.346 RESID 96 (T): 2.307 -0.620 -0.865 2.156 -1.831 -0.366 RESID 97 (T): 1.016 -0.185 -0.654 0.819 -1.170 -0.626 RESID 98 (Y): -2.916 -0.358 4.213 0.324 0.973 0.221 RESID 99 (A): -1.786 -0.511 1.640 1.089 2.420 0.247 RESID 100 (L): -5.362 0.261 -2.345 -2.637 2.071 0.706 RESID 101 (N): -2.661 0.039 ----- -1.171 1.267 -0.129 RESID 102 (D): ----- -0.253 0.679 -0.956 -1.098 ----- RESID 103 (R): 0.362 -0.208 0.053 0.305 -0.478 -0.269 RESID 104 (A): -1.647 0.129 0.046 -0.454 1.316 -0.932 RESID 105 (E): 1.662 0.475 2.010 -0.210 -0.094 -0.035 RESID 106 (K): 1.231 -0.072 -0.153 -0.255 -0.702 0.325 RESID 107 (A): 0.819 -0.052 -0.429 0.031 -0.308 -0.231 RESID 108 (G): -1.436 ----- -0.156 -0.408 ----- -0.262 RESID 109 (H): 1.917 -0.151 ----- -0.138 -1.335 -0.154 RESID 111 (P): ----- -0.270 ----- 0.650 -0.308 ----- RESID 112 (I): 0.070 0.375 -4.733 -2.290 3.150 -0.432 RESID 113 (T): -2.727 -0.970 ----- -1.129 -0.356 -1.504 RESID 114 (P): ----- -0.004 ----- 1.075 0.538 ----- RESID 115 (I): 24.679 0.220 -0.174 0.071 0.356 -0.106 RESID 116 (R): -1.409 -0.198 -0.832 1.850 0.377 -0.288 RESID 117 (A): -2.525 -0.148 0.590 -0.424 -0.430 -0.251 RESID 118 (K): -2.935 0.868 1.064 0.601 1.112 0.052 RESID 119 (G): -3.402 ----- ----- -0.647 ----- 0.364 RESID 124 (Y): ----- 0.162 0.975 0.665 -1.943 ----- RESID 125 (I): 1.139 -0.322 ----- 0.246 0.112 0.280 RESID 126 (S): ----- -0.336 1.235 0.646 -0.580 ----- RESID 127 (L): 2.962 -0.369 -1.651 0.444 1.275 0.409 RESID 128 (G): -2.307 ----- ----- 0.919 ----- 0.131 RESID 129 (A): ----- 0.129 0.993 0.257 0.890 ----- RESID 130 (L): 2.017 -0.114 0.532 0.224 0.521 0.587 RESID 131 (L): 2.713 0.065 -0.621 0.481 -0.677 1.170 RESID 132 (S): 1.836 -0.102 0.600 0.241 -0.550 0.507 RESID 133 (T): -0.952 -0.146 -0.933 -0.412 0.417 -0.052 RESID 134 (T): -0.087 -0.298 0.538 1.032 -0.774 -0.165 RESID 135 (L): -0.580 0.588 1.099 -1.353 -0.756 0.301 RESID 136 (N): -0.621 0.083 -1.911 -1.021 0.204 -0.451 RESID 137 (L): -3.857 0.174 ----- -2.372 0.014 0.243 RESID 138 (C): -0.685 0.215 ----- -6.110 14.773 -0.696 RESID 139 (G): ----- ----- 5.156 0.565 ----- ----- RESID 140 (K): -2.351 -0.110 -0.984 0.025 -0.335 0.333 DATA CS_STAT_INFO N RMS: 3.897 ppm Count: 73 Average Difference: 0.179 +/- 3.920 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 90 Average Difference: -0.031 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.518 ppm Count: 63 Average Difference: 0.158 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 92 Average Difference: 0.310 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 2.704 ppm Count: 84 Average Difference: -0.350 +/- 2.697 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 73 Average Difference: 0.004 +/- 0.498 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.373 0.856 RESID 27 (P): CB 32.050 32.050 32.296 -0.246 RESID 28 (D): N 120.030 120.030 119.369 0.661 RESID 28 (D): C 176.130 176.130 176.360 -0.230 RESID 28 (D): CA 54.170 54.170 53.936 0.234 RESID 28 (D): CB 40.860 40.860 41.197 -0.337 RESID 28 (D): H 8.260 8.260 8.322 -0.062 RESID 29 (L): N 123.030 123.030 124.556 -1.526 RESID 29 (L): C 177.870 177.870 178.032 -0.162 RESID 29 (L): CA 55.160 55.160 54.450 0.710 RESID 29 (L): CB 42.270 42.270 42.868 -0.598 RESID 29 (L): H 8.120 8.120 8.484 -0.364 RESID 30 (G): N 109.350 109.350 109.292 0.058 RESID 30 (G): CA 45.340 45.340 45.261 0.079 RESID 30 (G): H 8.410 8.410 8.343 0.067 RESID 44 (P): CA 63.590 63.590 62.324 1.266 RESID 44 (P): CB 31.990 31.990 32.249 -0.259 RESID 45 (A): N 122.140 122.140 121.825 0.315 RESID 45 (A): CA 52.670 52.670 52.293 0.377 RESID 45 (A): H 8.350 8.350 8.027 0.323 RESID 49 (P): HA 4.300 4.300 4.464 -0.164 RESID 49 (P): CA 62.950 62.950 63.074 -0.124 RESID 49 (P): CB 31.990 31.990 31.887 0.103 RESID 50 (V): N 124.190 124.190 126.042 -1.852 RESID 50 (V): HA 4.320 4.320 4.287 0.033 RESID 50 (V): CA 59.850 59.850 60.016 -0.166 RESID 50 (V): CB 32.480 32.480 32.448 0.032 RESID 50 (V): H 8.070 8.070 7.880 0.190 RESID 51 (P): HA 4.350 4.350 4.306 0.044 RESID 51 (P): CA 62.930 62.930 63.243 -0.313 RESID 51 (P): CB 31.980 31.980 32.170 -0.190 RESID 52 (L): N 124.500 124.500 121.768 2.732 RESID 52 (L): HA 4.490 4.490 4.292 0.198 RESID 52 (L): CA 52.890 52.890 53.762 -0.872 RESID 52 (L): CB 42.190 42.190 41.468 0.722 RESID 52 (L): H 8.360 8.360 8.222 0.138 RESID 53 (P): HA 4.410 4.410 4.604 -0.194 RESID 53 (P): CA 62.330 62.330 62.021 0.309 RESID 53 (P): CB 31.990 31.990 32.358 -0.368 RESID 54 (S): N 117.380 117.380 115.613 1.767 RESID 54 (S): HA 4.600 4.600 4.455 0.145 RESID 54 (S): CA 56.710 56.710 58.061 -1.351 RESID 54 (S): CB 62.500 62.500 62.756 -0.256 RESID 54 (S): H 8.400 8.400 8.338 0.062 RESID 55 (P): HA 4.550 4.550 4.582 -0.032 RESID 55 (P): CA 62.540 62.540 62.438 0.102 RESID 55 (P): CB 32.620 32.620 32.093 0.527 RESID 57 (S): HA 4.420 4.420 4.288 0.132 RESID 57 (S): CA 57.580 57.580 60.578 -2.998 RESID 57 (S): CB 63.780 63.780 63.087 0.693 RESID 58 (N): HA 4.990 4.990 4.358 0.632 RESID 58 (N): C 172.230 172.230 173.903 -1.673 RESID 58 (N): CA 53.670 53.670 54.781 -1.111 RESID 58 (N): CB 37.850 37.850 37.495 0.355 RESID 59 (K): N 117.660 117.660 114.892 2.768 RESID 59 (K): HA 5.360 5.360 4.971 0.389 RESID 59 (K): C 175.120 175.120 174.610 0.510 RESID 59 (K): CA 54.860 54.860 55.502 -0.642 RESID 59 (K): CB 36.450 36.450 36.523 -0.073 RESID 59 (K): H 7.640 7.640 7.748 -0.108 RESID 60 (Q): N 120.680 120.680 118.990 1.690 RESID 60 (Q): HA 4.490 4.490 4.692 -0.202 RESID 60 (Q): C 173.640 173.640 173.434 0.206 RESID 60 (Q): CA 55.480 55.480 54.880 0.600 RESID 60 (Q): CB 33.990 33.990 34.122 -0.132 RESID 60 (Q): H 8.930 8.930 8.442 0.488 RESID 61 (D): N 126.170 126.170 121.426 4.744 RESID 61 (D): HA 5.050 5.050 4.843 0.207 RESID 61 (D): C 175.000 175.000 175.269 -0.269 RESID 61 (D): CA 54.880 54.880 54.340 0.540 RESID 61 (D): CB 40.770 40.770 41.493 -0.723 RESID 61 (D): H 8.540 8.540 8.593 -0.053 RESID 62 (I): N 121.100 121.100 125.874 -4.774 RESID 62 (I): HA 4.780 4.780 4.524 0.256 RESID 62 (I): C 171.480 171.480 173.653 -2.173 RESID 62 (I): CA 60.090 60.090 59.385 0.705 RESID 62 (I): CB 43.140 43.140 42.327 0.813 RESID 62 (I): H 8.970 8.970 8.366 0.604 RESID 63 (S): N 119.430 119.430 122.119 -2.689 RESID 63 (S): HA 4.680 4.680 4.530 0.150 RESID 63 (S): C 174.030 174.030 174.585 -0.555 RESID 63 (S): CA 56.550 56.550 56.694 -0.144 RESID 63 (S): CB 67.320 67.320 66.147 1.173 RESID 63 (S): H 8.520 8.520 8.441 0.079 RESID 64 (E): N 121.250 121.250 119.644 1.606 RESID 64 (E): HA 2.770 2.770 3.007 -0.237 RESID 64 (E): C 177.190 177.190 177.960 -0.770 RESID 64 (E): CA 58.590 58.590 58.952 -0.362 RESID 64 (E): CB 28.140 28.140 28.604 -0.464 RESID 64 (E): H 7.400 7.400 7.670 -0.270 RESID 65 (A): N 119.250 119.250 121.523 -2.273 RESID 65 (A): HA 3.860 3.860 3.837 0.023 RESID 65 (A): C 179.630 179.630 179.379 0.251 RESID 65 (A): CA 53.810 53.810 55.050 -1.240 RESID 65 (A): CB 18.400 18.400 18.218 0.182 RESID 65 (A): H 7.700 7.700 8.288 -0.588 RESID 66 (N): N 112.360 112.360 115.471 -3.111 RESID 66 (N): HA 5.030 5.030 4.595 0.435 RESID 66 (N): C 174.580 174.580 176.808 -2.228 RESID 66 (N): CA 55.550 55.550 55.956 -0.406 RESID 66 (N): CB 39.930 39.930 38.706 1.224 RESID 66 (N): H 7.960 7.960 7.317 0.643 RESID 67 (L): N 115.390 115.390 117.384 -1.994 RESID 67 (L): HA 4.650 4.650 4.494 0.156 RESID 67 (L): C 176.500 176.500 176.375 0.125 RESID 67 (L): CA 54.350 54.350 54.924 -0.574 RESID 67 (L): CB 44.670 44.670 42.261 2.409 RESID 67 (L): H 7.050 7.050 7.492 -0.442 RESID 68 (A): N 125.680 125.680 121.692 3.988 RESID 68 (A): HA 3.890 3.890 3.747 0.143 RESID 68 (A): C 177.480 177.480 177.764 -0.284 RESID 68 (A): CA 53.550 53.550 54.017 -0.467 RESID 68 (A): CB 17.150 17.150 17.162 -0.012 RESID 68 (A): H 8.880 8.880 7.989 0.891 RESID 69 (Y): N 119.780 119.780 118.405 1.375 RESID 69 (Y): HA 4.490 4.490 4.263 0.227 RESID 69 (Y): C 175.340 175.340 177.304 -1.964 RESID 69 (Y): CA 58.640 58.640 61.195 -2.555 RESID 69 (Y): CB 37.280 37.280 38.126 -0.846 RESID 69 (Y): H 7.420 7.420 8.439 -1.019 RESID 70 (L): N 118.820 118.820 116.954 1.866 RESID 70 (L): HA 4.290 4.290 4.146 0.144 RESID 70 (L): C 176.770 176.770 177.329 -0.559 RESID 70 (L): CA 53.880 53.880 56.489 -2.609 RESID 70 (L): CB 41.300 41.300 41.831 -0.531 RESID 70 (L): H 7.690 7.690 7.542 0.148 RESID 71 (W): N 124.110 124.110 122.160 1.950 RESID 71 (W): HA 4.590 4.590 4.536 0.054 RESID 71 (W): CA 54.150 54.150 56.172 -2.022 RESID 71 (W): CB 30.210 30.210 30.399 -0.189 RESID 71 (W): H 8.130 8.130 7.608 0.522 RESID 72 (P): HA 4.580 4.580 4.382 0.198 RESID 72 (P): CA 63.590 63.590 63.201 0.389 RESID 72 (P): CB 31.060 31.060 32.753 -1.693 RESID 73 (L): N 118.760 118.760 117.904 0.856 RESID 73 (L): HA 5.400 5.400 4.583 0.817 RESID 73 (L): C 176.620 176.620 178.314 -1.694 RESID 73 (L): CA 53.050 53.050 53.712 -0.662 RESID 73 (L): CB 44.260 44.260 42.684 1.576 RESID 73 (L): H 5.190 5.190 6.633 -1.443 RESID 74 (T): N 110.120 110.120 114.873 -4.753 RESID 74 (T): HA 4.250 4.250 4.200 0.050 RESID 74 (T): C 176.080 176.080 175.709 0.371 RESID 74 (T): CA 62.690 62.690 64.274 -1.584 RESID 74 (T): CB 67.930 67.930 69.284 -1.354 RESID 74 (T): H 9.010 9.010 8.568 0.442 RESID 75 (V): N 113.030 113.030 118.014 -4.984 RESID 75 (V): HA 4.810 4.810 4.244 0.566 RESID 75 (V): C 176.010 176.010 177.281 -1.271 RESID 75 (V): CA 59.100 59.100 62.540 -3.440 RESID 75 (V): CB 33.220 33.220 33.020 0.200 RESID 75 (V): H 6.660 6.660 7.629 -0.969 RESID 76 (D): N 119.590 119.590 123.918 -4.328 RESID 76 (D): HA 4.490 4.490 4.657 -0.167 RESID 76 (D): C 175.060 175.060 176.062 -1.002 RESID 76 (D): CA 55.110 55.110 57.069 -1.959 RESID 76 (D): CB 41.300 41.300 41.080 0.220 RESID 76 (D): H 8.770 8.770 9.054 -0.284 RESID 77 (H): N 113.300 113.300 112.044 1.256 RESID 77 (H): HA 5.090 5.090 4.702 0.388 RESID 77 (H): C 171.370 171.370 173.850 -2.480 RESID 77 (H): CA 55.590 55.590 54.552 1.038 RESID 77 (H): CB 30.190 30.190 32.596 -2.406 RESID 77 (H): H 7.650 7.650 7.679 -0.029 RESID 78 (G): N 101.350 101.350 105.695 -4.345 RESID 78 (G): C 172.110 172.110 172.140 -0.030 RESID 78 (G): CA 45.810 45.810 45.820 -0.010 RESID 78 (G): H 8.450 8.450 8.791 -0.341 RESID 79 (T): N 120.230 120.230 117.386 2.844 RESID 79 (T): HA 5.110 5.110 4.898 0.212 RESID 79 (T): C 172.920 172.920 173.903 -0.983 RESID 79 (T): CA 61.480 61.480 61.751 -0.271 RESID 79 (T): CB 72.130 72.130 70.871 1.259 RESID 79 (T): H 8.080 8.080 8.506 -0.426 RESID 80 (I): N 119.620 119.620 120.769 -1.149 RESID 80 (I): HA 5.140 5.140 4.937 0.203 RESID 80 (I): C 174.340 174.340 174.004 0.336 RESID 80 (I): CA 59.350 59.350 59.441 -0.090 RESID 80 (I): CB 39.550 39.550 40.150 -0.600 RESID 80 (I): H 8.970 8.970 8.696 0.274 RESID 81 (E): N 119.960 119.960 125.662 -5.702 RESID 81 (E): HA 5.000 5.000 5.118 -0.118 RESID 81 (E): C 176.130 176.130 174.571 1.559 RESID 81 (E): CA 54.560 54.560 54.816 -0.256 RESID 81 (E): CB 33.390 33.390 34.519 -1.129 RESID 81 (E): H 8.350 8.350 8.319 0.031 RESID 82 (C): N 123.110 123.110 124.751 -1.641 RESID 82 (C): HA 4.930 4.930 5.044 -0.114 RESID 82 (C): C 174.430 174.430 175.041 -0.611 RESID 82 (C): CA 54.240 54.240 59.193 -4.952 RESID 82 (C): CB 43.720 43.720 26.527 17.193 RESID 82 (C): H 8.220 8.220 8.384 -0.164 RESID 83 (L): N 131.660 131.660 127.079 4.581 RESID 83 (L): HA 4.530 4.530 4.753 -0.223 RESID 83 (L): CA 53.900 53.900 52.782 1.118 RESID 83 (L): CB 40.200 40.200 42.184 -1.984 RESID 83 (L): H 8.910 8.910 8.080 0.830 RESID 84 (P): HA 4.370 4.370 4.246 0.124 RESID 84 (P): CA 63.190 63.190 65.034 -1.844 RESID 84 (P): CB 31.930 31.930 31.752 0.178 RESID 85 (S): N 117.620 117.620 113.079 4.541 RESID 85 (S): HA 3.870 3.870 4.286 -0.416 RESID 85 (S): C 174.350 174.350 174.883 -0.533 RESID 85 (S): CA 58.970 58.970 58.451 0.519 RESID 85 (S): CB 63.820 63.820 63.277 0.543 RESID 85 (S): H 7.660 7.660 8.106 -0.446 RESID 86 (D): N 117.590 117.590 120.671 -3.081 RESID 86 (D): HA 4.140 4.140 4.313 -0.173 RESID 86 (D): C 174.480 174.480 173.772 0.708 RESID 86 (D): CA 54.980 54.980 55.454 -0.474 RESID 86 (D): CB 37.850 37.850 39.889 -2.039 RESID 86 (D): H 8.490 8.490 8.326 0.164 RESID 87 (N): N 117.160 117.160 114.081 3.079 RESID 87 (N): HA 4.530 4.530 5.170 -0.640 RESID 87 (N): CA 52.480 52.480 51.380 1.100 RESID 87 (N): CB 40.040 40.040 41.404 -1.365 RESID 87 (N): H 7.260 7.260 7.630 -0.370 RESID 88 (A): HA 4.730 4.730 4.732 -0.002 RESID 88 (A): C 174.620 174.620 176.172 -1.552 RESID 88 (A): CA 51.230 51.230 50.746 0.484 RESID 88 (A): CB 20.540 20.540 20.350 0.190 RESID 89 (V): N 116.580 116.580 118.890 -2.310 RESID 89 (V): HA 5.100 5.100 5.015 0.085 RESID 89 (V): C 172.750 172.750 173.534 -0.784 RESID 89 (V): CA 58.980 58.980 59.505 -0.525 RESID 89 (V): CB 36.220 36.220 35.431 0.790 RESID 89 (V): H 8.740 8.740 8.302 0.438 RESID 90 (F): N 120.300 120.300 123.270 -2.970 RESID 90 (F): HA 5.150 5.150 5.111 0.039 RESID 90 (F): C 172.910 172.910 173.725 -0.815 RESID 90 (F): CA 55.800 55.800 55.482 0.318 RESID 90 (F): CB 43.650 43.650 42.484 1.166 RESID 90 (F): H 8.950 8.950 9.042 -0.092 RESID 91 (V): N 129.020 129.020 127.481 1.539 RESID 91 (V): HA 4.460 4.460 4.624 -0.164 RESID 91 (V): C 175.910 175.910 173.959 1.951 RESID 91 (V): CA 60.780 60.780 60.511 0.269 RESID 91 (V): CB 32.020 32.020 34.002 -1.982 RESID 91 (V): H 9.090 9.090 8.691 0.399 RESID 92 (A): N 129.760 129.760 129.421 0.339 RESID 92 (A): HA 4.500 4.500 4.754 -0.254 RESID 92 (A): CA 50.850 50.850 48.731 2.119 RESID 92 (A): CB 18.050 18.050 19.531 -1.481 RESID 92 (A): H 8.680 8.680 8.395 0.285 RESID 93 (P): HA 4.160 4.160 4.070 0.090 RESID 93 (P): CA 65.400 65.400 65.098 0.302 RESID 93 (P): CB 31.940 31.940 31.616 0.324 RESID 94 (D): N 113.220 113.220 114.938 -1.718 RESID 94 (D): HA 4.420 4.420 4.469 -0.049 RESID 94 (D): C 176.980 176.980 177.479 -0.499 RESID 94 (D): CA 53.530 53.530 53.971 -0.442 RESID 94 (D): CB 39.580 39.580 39.855 -0.275 RESID 94 (D): H 7.890 7.890 7.802 0.088 RESID 95 (G): N 109.120 109.120 108.555 0.565 RESID 95 (G): C 174.440 174.440 174.358 0.082 RESID 95 (G): CA 44.560 44.560 45.078 -0.518 RESID 95 (G): H 8.500 8.500 8.160 0.340 RESID 96 (T): N 120.350 120.350 118.011 2.339 RESID 96 (T): HA 3.780 3.780 4.388 -0.608 RESID 96 (T): C 172.590 172.590 173.451 -0.861 RESID 96 (T): CA 64.660 64.660 62.348 2.312 RESID 96 (T): CB 68.330 68.330 70.095 -1.765 RESID 96 (T): H 8.100 8.100 8.455 -0.355 RESID 97 (T): N 122.660 122.660 121.451 1.209 RESID 97 (T): HA 4.590 4.590 4.710 -0.120 RESID 97 (T): C 173.000 173.000 173.270 -0.270 RESID 97 (T): CA 62.700 62.700 61.738 0.962 RESID 97 (T): CB 68.840 68.840 69.868 -1.028 RESID 97 (T): H 7.850 7.850 8.355 -0.505 RESID 98 (Y): N 122.890 122.890 124.833 -1.943 RESID 98 (Y): HA 4.940 4.940 5.189 -0.249 RESID 98 (Y): C 178.970 178.970 174.973 3.997 RESID 98 (Y): CA 56.510 56.510 56.205 0.305 RESID 98 (Y): CB 42.950 42.950 41.976 0.974 RESID 98 (Y): H 9.460 9.460 9.095 0.365 RESID 99 (A): N 121.760 121.760 123.452 -1.692 RESID 99 (A): HA 4.110 4.110 4.669 -0.559 RESID 99 (A): C 178.010 178.010 176.218 1.792 RESID 99 (A): CA 52.270 52.270 51.244 1.026 RESID 99 (A): CB 22.050 22.050 19.782 2.268 RESID 99 (A): H 9.110 9.110 8.928 0.182 RESID 100 (L): N 119.330 119.330 124.380 -5.050 RESID 100 (L): HA 4.470 4.470 4.244 0.226 RESID 100 (L): C 174.720 174.720 177.278 -2.558 RESID 100 (L): CA 54.140 54.140 56.524 -2.384 RESID 100 (L): CB 44.630 44.630 42.778 1.852 RESID 100 (L): H 8.950 8.950 8.213 0.737 RESID 101 (N): N 112.600 112.600 115.535 -2.935 RESID 101 (N): HA 4.920 4.920 4.820 0.100 RESID 101 (N): CA 49.930 49.930 51.436 -1.506 RESID 101 (N): CB 40.600 40.600 40.057 0.543 RESID 101 (N): H 7.550 7.550 7.614 -0.064 RESID 102 (D): HA 4.190 4.190 4.448 -0.258 RESID 102 (D): C 178.770 178.770 178.225 0.545 RESID 102 (D): CA 56.880 56.880 57.602 -0.722 RESID 102 (D): CB 39.980 39.980 40.899 -0.919 RESID 103 (R): N 119.370 119.370 118.853 0.517 RESID 103 (R): HA 3.830 3.830 4.045 -0.215 RESID 103 (R): C 178.550 178.550 178.464 0.086 RESID 103 (R): CA 59.380 59.380 59.046 0.334 RESID 103 (R): CB 29.500 29.500 29.957 -0.458 RESID 103 (R): H 7.970 7.970 8.190 -0.220 RESID 104 (A): N 120.110 120.110 121.615 -1.505 RESID 104 (A): HA 4.210 4.210 4.130 0.080 RESID 104 (A): C 179.510 179.510 179.628 -0.118 RESID 104 (A): CA 54.750 54.750 55.243 -0.493 RESID 104 (A): CB 19.670 19.670 18.435 1.235 RESID 104 (A): H 7.610 7.610 8.649 -1.039 RESID 105 (E): N 120.460 120.460 118.632 1.828 RESID 105 (E): HA 4.710 4.710 4.312 0.398 RESID 105 (E): C 181.710 181.710 179.593 2.117 RESID 105 (E): CA 58.680 58.680 59.403 -0.723 RESID 105 (E): CB 29.490 29.490 29.459 0.031 RESID 105 (E): H 7.750 7.750 7.763 -0.013 RESID 106 (K): N 121.980 121.980 120.564 1.416 RESID 106 (K): HA 4.020 4.020 4.072 -0.052 RESID 106 (K): C 177.890 177.890 177.959 -0.069 RESID 106 (K): CA 58.470 58.470 58.699 -0.229 RESID 106 (K): CB 31.730 31.730 32.430 -0.700 RESID 106 (K): H 8.380 8.380 7.899 0.481 RESID 107 (A): N 119.850 119.850 118.901 0.949 RESID 107 (A): HA 4.260 4.260 4.252 0.008 RESID 107 (A): C 177.210 177.210 177.480 -0.270 RESID 107 (A): CA 52.270 52.270 52.130 0.140 RESID 107 (A): CB 18.740 18.740 18.930 -0.190 RESID 107 (A): H 7.400 7.400 7.645 -0.245 RESID 108 (G): N 104.560 104.560 105.997 -1.437 RESID 108 (G): C 174.300 174.300 174.415 -0.115 RESID 108 (G): CA 44.610 44.610 45.006 -0.396 RESID 108 (G): H 7.560 7.560 7.832 -0.272 RESID 109 (H): N 122.550 122.550 120.472 2.078 RESID 109 (H): HA 4.770 4.770 4.962 -0.192 RESID 109 (H): CA 54.580 54.580 53.921 0.659 RESID 109 (H): CB 29.590 29.590 30.628 -1.038 RESID 109 (H): H 7.590 7.590 7.650 -0.060 RESID 111 (P): HA 4.560 4.560 4.796 -0.236 RESID 111 (P): CA 62.730 62.730 62.202 0.528 RESID 111 (P): CB 32.800 32.800 33.208 -0.408 RESID 112 (I): N 119.770 119.770 119.428 0.342 RESID 112 (I): HA 3.860 3.860 3.533 0.327 RESID 112 (I): C 172.800 172.800 177.534 -4.734 RESID 112 (I): CA 61.190 61.190 63.396 -2.206 RESID 112 (I): CB 40.440 40.440 37.286 3.154 RESID 112 (I): H 7.890 7.890 8.214 -0.324 RESID 113 (T): N 113.610 113.610 116.398 -2.788 RESID 113 (T): HA 3.010 3.010 3.971 -0.961 RESID 113 (T): CA 66.860 66.860 67.985 -1.125 RESID 113 (T): CB 66.920 66.920 67.265 -0.345 RESID 113 (T): H 7.070 7.070 8.571 -1.501 RESID 114 (P): HA 4.340 4.340 4.337 0.003 RESID 114 (P): CA 66.080 66.080 65.032 1.048 RESID 114 (P): CB 32.080 32.080 31.517 0.563 RESID 115 (I): N 134.770 134.770 109.395 25.375 RESID 115 (I): HA 4.610 4.610 4.433 0.177 RESID 115 (I): C 174.800 174.800 174.928 -0.128 RESID 115 (I): CA 60.000 60.000 59.755 0.245 RESID 115 (I): CB 37.860 37.860 37.672 0.188 RESID 115 (I): H 7.510 7.510 7.520 -0.010 RESID 116 (R): N 120.890 120.890 122.151 -1.261 RESID 116 (R): HA 3.970 3.970 4.182 -0.212 RESID 116 (R): C 174.910 174.910 175.317 -0.407 RESID 116 (R): CA 57.780 57.780 55.782 1.998 RESID 116 (R): CB 31.870 31.870 31.473 0.397 RESID 116 (R): H 7.280 7.280 7.566 -0.286 RESID 117 (A): N 125.400 125.400 129.313 -3.913 RESID 117 (A): HA 4.230 4.230 4.412 -0.182 RESID 117 (A): C 176.290 176.290 176.557 -0.267 RESID 117 (A): CA 50.780 50.780 51.417 -0.638 RESID 117 (A): CB 20.290 20.290 20.497 -0.207 RESID 117 (A): H 8.150 8.150 8.395 -0.245 RESID 118 (K): N 119.890 119.890 121.278 -1.388 RESID 118 (K): HA 4.590 4.590 3.732 0.858 RESID 118 (K): C 177.400 177.400 176.346 1.054 RESID 118 (K): CA 55.670 55.670 55.749 -0.079 RESID 118 (K): CB 34.510 34.510 33.300 1.210 RESID 118 (K): H 8.360 8.360 8.258 0.102 RESID 119 (G): N 108.630 108.630 110.121 -1.491 RESID 119 (G): CA 43.610 43.610 43.913 -0.303 RESID 119 (G): H 8.320 8.320 7.964 0.356 RESID 124 (Y): HA 4.900 4.900 4.671 0.229 RESID 124 (Y): C 177.430 177.430 176.288 1.142 RESID 124 (Y): CA 57.970 57.970 57.020 0.951 RESID 124 (Y): CB 38.650 38.650 40.492 -1.842 RESID 125 (I): N 123.670 123.670 122.304 1.366 RESID 125 (I): HA 3.840 3.840 4.138 -0.298 RESID 125 (I): CA 61.730 61.730 61.495 0.235 RESID 125 (I): CB 38.510 38.510 38.304 0.206 RESID 125 (I): H 8.340 8.340 8.090 0.250 RESID 126 (S): HA 4.070 4.070 4.347 -0.277 RESID 126 (S): C 176.290 176.290 175.083 1.207 RESID 126 (S): CA 59.190 59.190 58.846 0.344 RESID 126 (S): CB 63.200 63.200 63.746 -0.546 RESID 127 (L): N 127.030 127.030 124.266 2.764 RESID 127 (L): HA 3.940 3.940 4.359 -0.419 RESID 127 (L): C 176.660 176.660 178.248 -1.588 RESID 127 (L): CA 55.110 55.110 54.642 0.468 RESID 127 (L): CB 42.930 42.930 41.647 1.283 RESID 127 (L): H 8.790 8.790 8.411 0.379 RESID 128 (G): N 106.600 106.600 108.947 -2.347 RESID 128 (G): CA 48.530 48.530 47.628 0.902 RESID 128 (G): H 8.450 8.450 8.308 0.142 RESID 129 (A): HA 4.230 4.230 4.027 0.203 RESID 129 (A): C 180.410 180.410 179.259 1.151 RESID 129 (A): CA 54.920 54.920 54.651 0.269 RESID 129 (A): CB 19.130 19.130 18.283 0.847 RESID 130 (L): N 122.550 122.550 120.451 2.099 RESID 130 (L): HA 3.920 3.920 4.048 -0.128 RESID 130 (L): C 179.020 179.020 178.514 0.506 RESID 130 (L): CA 57.630 57.630 57.380 0.249 RESID 130 (L): CB 42.140 42.140 41.622 0.518 RESID 130 (L): H 8.040 8.040 7.477 0.563 RESID 131 (L): N 121.910 121.910 119.404 2.506 RESID 131 (L): HA 3.920 3.920 3.862 0.058 RESID 131 (L): C 177.910 177.910 178.411 -0.501 RESID 131 (L): CA 58.570 58.570 58.173 0.397 RESID 131 (L): CB 40.720 40.720 41.580 -0.860 RESID 131 (L): H 9.060 9.060 7.941 1.119 RESID 132 (S): N 115.530 115.530 115.189 0.341 RESID 132 (S): HA 3.970 3.970 4.078 -0.108 RESID 132 (S): C 177.140 177.140 176.584 0.556 RESID 132 (S): CA 62.340 62.340 62.081 0.259 RESID 132 (S): CB 62.370 62.370 62.946 -0.576 RESID 132 (S): H 8.730 8.730 8.215 0.515 RESID 133 (T): N 116.960 116.960 118.777 -1.817 RESID 133 (T): HA 3.860 3.860 4.047 -0.187 RESID 133 (T): C 175.670 175.670 176.541 -0.871 RESID 133 (T): CA 66.930 66.930 67.175 -0.245 RESID 133 (T): CB 68.880 68.880 68.703 0.177 RESID 133 (T): H 7.750 7.750 7.763 -0.013 RESID 134 (T): N 118.830 118.830 119.348 -0.518 RESID 134 (T): HA 3.780 3.780 4.053 -0.273 RESID 134 (T): C 176.750 176.750 176.232 0.518 RESID 134 (T): CA 67.650 67.650 67.571 0.079 RESID 134 (T): CB 67.560 67.560 68.530 -0.970 RESID 134 (T): H 7.570 7.570 7.725 -0.155 RESID 135 (L): N 121.420 121.420 121.729 -0.309 RESID 135 (L): HA 4.490 4.490 3.912 0.578 RESID 135 (L): C 180.050 180.050 178.787 1.263 RESID 135 (L): CA 57.010 57.010 58.245 -1.234 RESID 135 (L): CB 40.610 40.610 41.346 -0.736 RESID 135 (L): H 8.650 8.650 8.262 0.388 RESID 136 (N): N 117.010 117.010 117.657 -0.647 RESID 136 (N): HA 4.540 4.540 4.462 0.078 RESID 136 (N): C 175.980 175.980 177.818 -1.838 RESID 136 (N): CA 54.770 54.770 55.754 -0.984 RESID 136 (N): CB 38.440 38.440 38.235 0.205 RESID 136 (N): H 7.360 7.360 7.806 -0.446 RESID 137 (L): N 116.940 116.940 120.516 -3.576 RESID 137 (L): HA 4.160 4.160 3.999 0.161 RESID 137 (L): CA 55.430 55.430 57.648 -2.218 RESID 137 (L): CB 41.570 41.570 41.635 -0.065 RESID 137 (L): H 7.810 7.810 7.498 0.312 RESID 138 (C): N 115.430 115.430 114.722 0.708 RESID 138 (C): HA 4.410 4.410 4.215 0.195 RESID 138 (C): CA 55.480 55.480 60.642 -5.162 RESID 138 (C): CB 41.200 41.200 26.552 14.648 RESID 138 (C): H 7.450 7.450 7.814 -0.364 RESID 139 (G): C 178.800 178.800 173.807 4.993 RESID 139 (G): CA 45.500 45.500 44.849 0.651 RESID 140 (K): N 119.830 119.830 122.198 -2.368 RESID 140 (K): HA 4.320 4.320 4.355 -0.035 RESID 140 (K): C 175.820 175.820 176.888 -1.068 RESID 140 (K): CA 55.680 55.680 56.745 -1.065 RESID 140 (K): CB 32.800 32.800 33.059 -0.259 RESID 140 (K): H 7.760 7.760 7.535 0.225 N HA C CA CB H RESID 28 (D): 0.661 ----- -0.230 0.234 -0.337 -0.062 RESID 29 (L): -1.526 ----- -0.162 0.710 -0.598 -0.364 RESID 30 (G): 0.058 ----- ----- 0.079 ----- 0.067 RESID 44 (P): ----- ----- ----- 1.266 -0.259 ----- RESID 45 (A): 0.315 ----- ----- 0.377 ----- 0.323 RESID 49 (P): ----- -0.164 ----- -0.124 0.103 ----- RESID 50 (V): -1.852 0.033 ----- -0.166 0.032 0.190 RESID 51 (P): ----- 0.044 ----- -0.313 -0.190 ----- RESID 52 (L): 2.732 0.198 ----- -0.872 0.722 0.138 RESID 53 (P): ----- -0.194 ----- 0.309 -0.368 ----- RESID 54 (S): 1.767 0.145 ----- -1.351 -0.256 0.062 RESID 55 (P): ----- -0.032 ----- 0.102 0.527 ----- RESID 57 (S): ----- 0.132 ----- -2.998 0.693 ----- RESID 58 (N): ----- 0.632 -1.673 -1.111 0.355 ----- RESID 59 (K): 2.768 0.389 0.510 -0.642 -0.073 -0.108 RESID 60 (Q): 1.690 -0.202 0.206 0.600 -0.132 0.488 RESID 61 (D): 4.744 0.207 -0.269 0.540 -0.723 -0.053 RESID 62 (I): -4.774 0.256 -2.173 0.705 0.813 0.604 RESID 63 (S): -2.689 0.150 -0.555 -0.144 1.173 0.079 RESID 64 (E): 1.606 -0.237 -0.770 -0.362 -0.464 -0.270 RESID 65 (A): -2.273 0.023 0.251 -1.240 0.182 -0.588 RESID 66 (N): -3.111 0.435 -2.228 -0.406 1.224 0.643 RESID 67 (L): -1.994 0.156 0.125 -0.574 2.409 -0.442 RESID 68 (A): 3.988 0.143 -0.284 -0.467 -0.012 0.891 RESID 69 (Y): 1.375 0.227 -1.964 -2.555 -0.846 -1.019 RESID 70 (L): 1.866 0.144 -0.559 -2.609 -0.531 0.148 RESID 71 (W): 1.950 0.054 ----- -2.022 -0.189 0.522 RESID 72 (P): ----- 0.198 ----- 0.389 -1.693 ----- RESID 73 (L): 0.856 0.817 -1.694 -0.662 1.576 -1.443 RESID 74 (T): -4.753 0.050 0.371 -1.584 -1.354 0.442 RESID 75 (V): -4.984 0.566 -1.271 -3.440 0.200 -0.969 RESID 76 (D): -4.328 -0.167 -1.002 -1.959 0.220 -0.284 RESID 77 (H): 1.256 0.388 -2.480 1.038 -2.406 -0.029 RESID 78 (G): -4.345 ----- -0.030 -0.010 ----- -0.341 RESID 79 (T): 2.844 0.212 -0.983 -0.271 1.259 -0.426 RESID 80 (I): -1.149 0.203 0.336 -0.090 -0.600 0.274 RESID 81 (E): -5.702 -0.118 1.559 -0.256 -1.129 0.031 RESID 82 (C): -1.641 -0.114 -0.611 -4.952 17.193 -0.164 RESID 83 (L): 4.581 -0.223 ----- 1.118 -1.984 0.830 RESID 84 (P): ----- 0.124 ----- -1.844 0.178 ----- RESID 85 (S): 4.541 -0.416 -0.533 0.519 0.543 -0.446 RESID 86 (D): -3.081 -0.173 0.708 -0.474 -2.039 0.164 RESID 87 (N): 3.079 -0.640 ----- 1.100 -1.365 -0.370 RESID 88 (A): ----- -0.002 -1.552 0.484 0.190 ----- RESID 89 (V): -2.310 0.085 -0.784 -0.525 0.790 0.438 RESID 90 (F): -2.970 0.039 -0.815 0.318 1.166 -0.092 RESID 91 (V): 1.539 -0.164 1.951 0.269 -1.982 0.399 RESID 92 (A): 0.339 -0.254 ----- 2.119 -1.481 0.285 RESID 93 (P): ----- 0.090 ----- 0.302 0.324 ----- RESID 94 (D): -1.718 -0.049 -0.499 -0.442 -0.275 0.088 RESID 95 (G): 0.565 ----- 0.082 -0.518 ----- 0.340 RESID 96 (T): 2.339 -0.608 -0.861 2.312 -1.765 -0.355 RESID 97 (T): 1.209 -0.120 -0.270 0.962 -1.028 -0.505 RESID 98 (Y): -1.943 -0.249 3.997 0.305 0.974 0.365 RESID 99 (A): -1.692 -0.559 1.792 1.026 2.268 0.182 RESID 100 (L): -5.050 0.226 -2.558 -2.384 1.852 0.737 RESID 101 (N): -2.935 0.100 ----- -1.506 0.543 -0.064 RESID 102 (D): ----- -0.258 0.545 -0.722 -0.919 ----- RESID 103 (R): 0.517 -0.215 0.086 0.334 -0.458 -0.220 RESID 104 (A): -1.505 0.080 -0.118 -0.493 1.235 -1.039 RESID 105 (E): 1.828 0.398 2.117 -0.723 0.031 -0.013 RESID 106 (K): 1.416 -0.052 -0.069 -0.229 -0.700 0.481 RESID 107 (A): 0.949 0.008 -0.270 0.140 -0.190 -0.245 RESID 108 (G): -1.437 ----- -0.115 -0.396 ----- -0.272 RESID 109 (H): 2.078 -0.192 ----- 0.659 -1.038 -0.060 RESID 111 (P): ----- -0.236 ----- 0.528 -0.408 ----- RESID 112 (I): 0.342 0.327 -4.734 -2.206 3.154 -0.324 RESID 113 (T): -2.788 -0.961 ----- -1.125 -0.345 -1.501 RESID 114 (P): ----- 0.003 ----- 1.048 0.563 ----- RESID 115 (I): 25.375 0.177 -0.128 0.245 0.188 -0.010 RESID 116 (R): -1.261 -0.212 -0.407 1.998 0.397 -0.286 RESID 117 (A): -3.913 -0.182 -0.267 -0.638 -0.207 -0.245 RESID 118 (K): -1.388 0.858 1.054 -0.079 1.210 0.102 RESID 119 (G): -1.491 ----- ----- -0.303 ----- 0.356 RESID 124 (Y): ----- 0.229 1.142 0.951 -1.842 ----- RESID 125 (I): 1.366 -0.298 ----- 0.235 0.206 0.250 RESID 126 (S): ----- -0.277 1.207 0.344 -0.546 ----- RESID 127 (L): 2.764 -0.419 -1.588 0.468 1.283 0.379 RESID 128 (G): -2.347 ----- ----- 0.902 ----- 0.142 RESID 129 (A): ----- 0.203 1.151 0.269 0.847 ----- RESID 130 (L): 2.099 -0.128 0.506 0.249 0.518 0.563 RESID 131 (L): 2.506 0.058 -0.501 0.397 -0.860 1.119 RESID 132 (S): 0.341 -0.108 0.556 0.259 -0.576 0.515 RESID 133 (T): -1.817 -0.187 -0.871 -0.245 0.177 -0.013 RESID 134 (T): -0.518 -0.273 0.518 0.079 -0.970 -0.155 RESID 135 (L): -0.309 0.578 1.263 -1.234 -0.736 0.388 RESID 136 (N): -0.647 0.078 -1.838 -0.984 0.205 -0.446 RESID 137 (L): -3.576 0.161 ----- -2.218 -0.065 0.312 RESID 138 (C): 0.708 0.195 ----- -5.162 14.648 -0.364 RESID 139 (G): ----- ----- 4.993 0.651 ----- ----- RESID 140 (K): -2.368 -0.035 -1.068 -1.065 -0.259 0.225 DATA CS_STAT_INFO N RMS: 3.923 ppm Count: 73 Average Difference: 0.017 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 90 Average Difference: -0.020 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 63 Average Difference: 0.187 +/- 1.475 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 92 Average Difference: 0.314 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 2.668 ppm Count: 84 Average Difference: -0.330 +/- 2.663 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 73 Average Difference: 0.000 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.075 0.155 RESID 27 (P): CB 32.050 32.050 31.545 0.505 RESID 28 (D): N 120.030 120.030 123.659 -3.629 RESID 28 (D): C 176.130 176.130 174.744 1.386 RESID 28 (D): CA 54.170 54.170 53.287 0.883 RESID 28 (D): CB 40.860 40.860 41.594 -0.734 RESID 28 (D): H 8.260 8.260 8.377 -0.117 RESID 29 (L): N 123.030 123.030 121.396 1.634 RESID 29 (L): C 177.870 177.870 176.803 1.067 RESID 29 (L): CA 55.160 55.160 54.399 0.761 RESID 29 (L): CB 42.270 42.270 43.068 -0.798 RESID 29 (L): H 8.120 8.120 8.312 -0.192 RESID 30 (G): N 109.350 109.350 112.346 -2.996 RESID 30 (G): CA 45.340 45.340 44.550 0.790 RESID 30 (G): H 8.410 8.410 8.794 -0.384 RESID 44 (P): CA 63.590 63.590 63.706 -0.116 RESID 44 (P): CB 31.990 31.990 31.991 -0.001 RESID 45 (A): N 122.140 122.140 126.933 -4.793 RESID 45 (A): CA 52.670 52.670 51.433 1.237 RESID 45 (A): H 8.350 8.350 8.072 0.278 RESID 49 (P): HA 4.300 4.300 4.213 0.087 RESID 49 (P): CA 62.950 62.950 63.167 -0.217 RESID 49 (P): CB 31.990 31.990 32.212 -0.222 RESID 50 (V): N 124.190 124.190 122.973 1.217 RESID 50 (V): HA 4.320 4.320 4.310 0.010 RESID 50 (V): CA 59.850 59.850 59.750 0.100 RESID 50 (V): CB 32.480 32.480 32.030 0.450 RESID 50 (V): H 8.070 8.070 8.166 -0.096 RESID 51 (P): HA 4.350 4.350 4.318 0.032 RESID 51 (P): CA 62.930 62.930 63.140 -0.210 RESID 51 (P): CB 31.980 31.980 32.197 -0.217 RESID 52 (L): N 124.500 124.500 121.091 3.409 RESID 52 (L): HA 4.490 4.490 4.282 0.208 RESID 52 (L): CA 52.890 52.890 53.763 -0.873 RESID 52 (L): CB 42.190 42.190 41.502 0.688 RESID 52 (L): H 8.360 8.360 8.200 0.160 RESID 53 (P): HA 4.410 4.410 4.549 -0.139 RESID 53 (P): CA 62.330 62.330 62.257 0.073 RESID 53 (P): CB 31.990 31.990 32.282 -0.292 RESID 54 (S): N 117.380 117.380 116.739 0.641 RESID 54 (S): HA 4.600 4.600 4.442 0.158 RESID 54 (S): CA 56.710 56.710 58.074 -1.364 RESID 54 (S): CB 62.500 62.500 63.148 -0.648 RESID 54 (S): H 8.400 8.400 8.361 0.039 RESID 55 (P): HA 4.550 4.550 4.577 -0.027 RESID 55 (P): CA 62.540 62.540 62.454 0.086 RESID 55 (P): CB 32.620 32.620 32.021 0.599 RESID 57 (S): HA 4.420 4.420 4.281 0.139 RESID 57 (S): CA 57.580 57.580 60.436 -2.856 RESID 57 (S): CB 63.780 63.780 63.212 0.568 RESID 58 (N): HA 4.990 4.990 4.240 0.750 RESID 58 (N): C 172.230 172.230 173.797 -1.567 RESID 58 (N): CA 53.670 53.670 54.863 -1.193 RESID 58 (N): CB 37.850 37.850 37.195 0.655 RESID 59 (K): N 117.660 117.660 117.656 0.004 RESID 59 (K): HA 5.360 5.360 5.068 0.292 RESID 59 (K): C 175.120 175.120 175.188 -0.068 RESID 59 (K): CA 54.860 54.860 55.547 -0.687 RESID 59 (K): CB 36.450 36.450 37.181 -0.731 RESID 59 (K): H 7.640 7.640 7.817 -0.177 RESID 60 (Q): N 120.680 120.680 119.166 1.514 RESID 60 (Q): HA 4.490 4.490 4.626 -0.136 RESID 60 (Q): C 173.640 173.640 173.263 0.377 RESID 60 (Q): CA 55.480 55.480 54.762 0.718 RESID 60 (Q): CB 33.990 33.990 34.232 -0.242 RESID 60 (Q): H 8.930 8.930 8.547 0.383 RESID 61 (D): N 126.170 126.170 121.738 4.432 RESID 61 (D): HA 5.050 5.050 4.835 0.215 RESID 61 (D): C 175.000 175.000 175.234 -0.234 RESID 61 (D): CA 54.880 54.880 54.430 0.450 RESID 61 (D): CB 40.770 40.770 41.423 -0.653 RESID 61 (D): H 8.540 8.540 8.580 -0.040 RESID 62 (I): N 121.100 121.100 125.653 -4.553 RESID 62 (I): HA 4.780 4.780 4.562 0.218 RESID 62 (I): C 171.480 171.480 173.648 -2.168 RESID 62 (I): CA 60.090 60.090 59.623 0.467 RESID 62 (I): CB 43.140 43.140 42.572 0.568 RESID 62 (I): H 8.970 8.970 8.417 0.553 RESID 63 (S): N 119.430 119.430 121.280 -1.850 RESID 63 (S): HA 4.680 4.680 4.521 0.159 RESID 63 (S): C 174.030 174.030 174.357 -0.327 RESID 63 (S): CA 56.550 56.550 56.582 -0.032 RESID 63 (S): CB 67.320 67.320 66.124 1.196 RESID 63 (S): H 8.520 8.520 8.063 0.457 RESID 64 (E): N 121.250 121.250 120.117 1.133 RESID 64 (E): HA 2.770 2.770 2.962 -0.192 RESID 64 (E): C 177.190 177.190 177.867 -0.677 RESID 64 (E): CA 58.590 58.590 58.884 -0.294 RESID 64 (E): CB 28.140 28.140 28.628 -0.489 RESID 64 (E): H 7.400 7.400 7.616 -0.216 RESID 65 (A): N 119.250 119.250 122.014 -2.764 RESID 65 (A): HA 3.860 3.860 3.885 -0.025 RESID 65 (A): C 179.630 179.630 179.395 0.235 RESID 65 (A): CA 53.810 53.810 54.710 -0.900 RESID 65 (A): CB 18.400 18.400 17.988 0.412 RESID 65 (A): H 7.700 7.700 8.287 -0.587 RESID 66 (N): N 112.360 112.360 115.675 -3.315 RESID 66 (N): HA 5.030 5.030 4.449 0.581 RESID 66 (N): C 174.580 174.580 176.951 -2.371 RESID 66 (N): CA 55.550 55.550 55.472 0.077 RESID 66 (N): CB 39.930 39.930 38.571 1.359 RESID 66 (N): H 7.960 7.960 7.442 0.518 RESID 67 (L): N 115.390 115.390 118.627 -3.237 RESID 67 (L): HA 4.650 4.650 4.257 0.393 RESID 67 (L): C 176.500 176.500 176.697 -0.197 RESID 67 (L): CA 54.350 54.350 56.105 -1.755 RESID 67 (L): CB 44.670 44.670 42.310 2.360 RESID 67 (L): H 7.050 7.050 7.509 -0.459 RESID 68 (A): N 125.680 125.680 120.349 5.331 RESID 68 (A): HA 3.890 3.890 3.746 0.144 RESID 68 (A): C 177.480 177.480 178.279 -0.799 RESID 68 (A): CA 53.550 53.550 53.348 0.202 RESID 68 (A): CB 17.150 17.150 17.176 -0.026 RESID 68 (A): H 8.880 8.880 7.998 0.882 RESID 69 (Y): N 119.780 119.780 120.134 -0.354 RESID 69 (Y): HA 4.490 4.490 4.307 0.183 RESID 69 (Y): C 175.340 175.340 177.336 -1.996 RESID 69 (Y): CA 58.640 58.640 60.710 -2.070 RESID 69 (Y): CB 37.280 37.280 38.036 -0.756 RESID 69 (Y): H 7.420 7.420 8.465 -1.045 RESID 70 (L): N 118.820 118.820 116.915 1.905 RESID 70 (L): HA 4.290 4.290 4.153 0.137 RESID 70 (L): C 176.770 176.770 177.466 -0.696 RESID 70 (L): CA 53.880 53.880 55.602 -1.722 RESID 70 (L): CB 41.300 41.300 41.797 -0.497 RESID 70 (L): H 7.690 7.690 7.457 0.233 RESID 71 (W): N 124.110 124.110 122.652 1.458 RESID 71 (W): HA 4.590 4.590 4.544 0.046 RESID 71 (W): CA 54.150 54.150 56.047 -1.897 RESID 71 (W): CB 30.210 30.210 30.422 -0.212 RESID 71 (W): H 8.130 8.130 7.678 0.452 RESID 72 (P): HA 4.580 4.580 4.393 0.187 RESID 72 (P): CA 63.590 63.590 63.173 0.417 RESID 72 (P): CB 31.060 31.060 32.767 -1.707 RESID 73 (L): N 118.760 118.760 117.818 0.942 RESID 73 (L): HA 5.400 5.400 4.606 0.794 RESID 73 (L): C 176.620 176.620 178.316 -1.696 RESID 73 (L): CA 53.050 53.050 53.737 -0.687 RESID 73 (L): CB 44.260 44.260 43.135 1.125 RESID 73 (L): H 5.190 5.190 6.636 -1.446 RESID 74 (T): N 110.120 110.120 115.310 -5.190 RESID 74 (T): HA 4.250 4.250 4.216 0.034 RESID 74 (T): C 176.080 176.080 175.503 0.577 RESID 74 (T): CA 62.690 62.690 64.055 -1.365 RESID 74 (T): CB 67.930 67.930 69.188 -1.258 RESID 74 (T): H 9.010 9.010 8.649 0.361 RESID 75 (V): N 113.030 113.030 118.961 -5.931 RESID 75 (V): HA 4.810 4.810 4.261 0.549 RESID 75 (V): C 176.010 176.010 177.242 -1.232 RESID 75 (V): CA 59.100 59.100 62.770 -3.670 RESID 75 (V): CB 33.220 33.220 32.740 0.480 RESID 75 (V): H 6.660 6.660 7.531 -0.871 RESID 76 (D): N 119.590 119.590 123.927 -4.337 RESID 76 (D): HA 4.490 4.490 4.671 -0.181 RESID 76 (D): C 175.060 175.060 176.159 -1.099 RESID 76 (D): CA 55.110 55.110 57.096 -1.986 RESID 76 (D): CB 41.300 41.300 41.088 0.212 RESID 76 (D): H 8.770 8.770 9.049 -0.279 RESID 77 (H): N 113.300 113.300 112.054 1.246 RESID 77 (H): HA 5.090 5.090 4.727 0.363 RESID 77 (H): C 171.370 171.370 173.861 -2.491 RESID 77 (H): CA 55.590 55.590 54.551 1.039 RESID 77 (H): CB 30.190 30.190 32.603 -2.413 RESID 77 (H): H 7.650 7.650 7.678 -0.028 RESID 78 (G): N 101.350 101.350 105.339 -3.989 RESID 78 (G): C 172.110 172.110 172.402 -0.292 RESID 78 (G): CA 45.810 45.810 45.811 -0.001 RESID 78 (G): H 8.450 8.450 8.745 -0.295 RESID 79 (T): N 120.230 120.230 116.994 3.236 RESID 79 (T): HA 5.110 5.110 4.923 0.187 RESID 79 (T): C 172.920 172.920 173.798 -0.878 RESID 79 (T): CA 61.480 61.480 62.043 -0.563 RESID 79 (T): CB 72.130 72.130 70.806 1.324 RESID 79 (T): H 8.080 8.080 8.489 -0.409 RESID 80 (I): N 119.620 119.620 120.702 -1.082 RESID 80 (I): HA 5.140 5.140 5.029 0.111 RESID 80 (I): C 174.340 174.340 174.070 0.270 RESID 80 (I): CA 59.350 59.350 59.155 0.195 RESID 80 (I): CB 39.550 39.550 40.354 -0.804 RESID 80 (I): H 8.970 8.970 8.733 0.237 RESID 81 (E): N 119.960 119.960 121.770 -1.810 RESID 81 (E): HA 5.000 5.000 5.191 -0.191 RESID 81 (E): C 176.130 176.130 174.808 1.322 RESID 81 (E): CA 54.560 54.560 54.257 0.303 RESID 81 (E): CB 33.390 33.390 33.648 -0.258 RESID 81 (E): H 8.350 8.350 8.332 0.018 RESID 82 (C): N 123.110 123.110 121.971 1.139 RESID 82 (C): HA 4.930 4.930 5.175 -0.245 RESID 82 (C): C 174.430 174.430 175.195 -0.765 RESID 82 (C): CA 54.240 54.240 59.371 -5.131 RESID 82 (C): CB 43.720 43.720 27.184 16.536 RESID 82 (C): H 8.220 8.220 8.357 -0.137 RESID 83 (L): N 131.660 131.660 127.079 4.581 RESID 83 (L): HA 4.530 4.530 4.743 -0.213 RESID 83 (L): CA 53.900 53.900 53.012 0.888 RESID 83 (L): CB 40.200 40.200 42.495 -2.295 RESID 83 (L): H 8.910 8.910 8.215 0.695 RESID 84 (P): HA 4.370 4.370 4.228 0.142 RESID 84 (P): CA 63.190 63.190 65.247 -2.057 RESID 84 (P): CB 31.930 31.930 31.829 0.101 RESID 85 (S): N 117.620 117.620 111.736 5.884 RESID 85 (S): HA 3.870 3.870 4.348 -0.478 RESID 85 (S): C 174.350 174.350 174.585 -0.235 RESID 85 (S): CA 58.970 58.970 58.187 0.783 RESID 85 (S): CB 63.820 63.820 62.998 0.822 RESID 85 (S): H 7.660 7.660 7.940 -0.280 RESID 86 (D): N 117.590 117.590 118.404 -0.814 RESID 86 (D): HA 4.140 4.140 4.307 -0.167 RESID 86 (D): C 174.480 174.480 174.112 0.368 RESID 86 (D): CA 54.980 54.980 55.691 -0.711 RESID 86 (D): CB 37.850 37.850 38.334 -0.484 RESID 86 (D): H 8.490 8.490 8.519 -0.029 RESID 87 (N): N 117.160 117.160 116.894 0.266 RESID 87 (N): HA 4.530 4.530 5.036 -0.506 RESID 87 (N): CA 52.480 52.480 52.354 0.126 RESID 87 (N): CB 40.040 40.040 41.761 -1.721 RESID 87 (N): H 7.260 7.260 7.769 -0.509 RESID 88 (A): HA 4.730 4.730 4.854 -0.124 RESID 88 (A): C 174.620 174.620 176.253 -1.633 RESID 88 (A): CA 51.230 51.230 50.803 0.427 RESID 88 (A): CB 20.540 20.540 20.341 0.199 RESID 89 (V): N 116.580 116.580 117.839 -1.259 RESID 89 (V): HA 5.100 5.100 5.153 -0.053 RESID 89 (V): C 172.750 172.750 173.525 -0.775 RESID 89 (V): CA 58.980 58.980 59.481 -0.501 RESID 89 (V): CB 36.220 36.220 35.457 0.763 RESID 89 (V): H 8.740 8.740 8.330 0.410 RESID 90 (F): N 120.300 120.300 123.619 -3.319 RESID 90 (F): HA 5.150 5.150 5.096 0.054 RESID 90 (F): C 172.910 172.910 173.665 -0.755 RESID 90 (F): CA 55.800 55.800 55.660 0.140 RESID 90 (F): CB 43.650 43.650 42.066 1.584 RESID 90 (F): H 8.950 8.950 9.078 -0.128 RESID 91 (V): N 129.020 129.020 127.636 1.384 RESID 91 (V): HA 4.460 4.460 4.665 -0.205 RESID 91 (V): C 175.910 175.910 173.974 1.936 RESID 91 (V): CA 60.780 60.780 60.504 0.276 RESID 91 (V): CB 32.020 32.020 34.022 -2.002 RESID 91 (V): H 9.090 9.090 8.713 0.377 RESID 92 (A): N 129.760 129.760 129.467 0.293 RESID 92 (A): HA 4.500 4.500 4.754 -0.254 RESID 92 (A): CA 50.850 50.850 48.750 2.100 RESID 92 (A): CB 18.050 18.050 19.502 -1.452 RESID 92 (A): H 8.680 8.680 8.420 0.260 RESID 93 (P): HA 4.160 4.160 4.069 0.091 RESID 93 (P): CA 65.400 65.400 65.091 0.309 RESID 93 (P): CB 31.940 31.940 31.611 0.329 RESID 94 (D): N 113.220 113.220 114.942 -1.722 RESID 94 (D): HA 4.420 4.420 4.464 -0.044 RESID 94 (D): C 176.980 176.980 177.471 -0.491 RESID 94 (D): CA 53.530 53.530 53.977 -0.447 RESID 94 (D): CB 39.580 39.580 39.858 -0.278 RESID 94 (D): H 7.890 7.890 7.802 0.088 RESID 95 (G): N 109.120 109.120 108.671 0.449 RESID 95 (G): C 174.440 174.440 174.236 0.204 RESID 95 (G): CA 44.560 44.560 45.121 -0.561 RESID 95 (G): H 8.500 8.500 8.161 0.339 RESID 96 (T): N 120.350 120.350 117.963 2.387 RESID 96 (T): HA 3.780 3.780 4.339 -0.559 RESID 96 (T): C 172.590 172.590 173.410 -0.820 RESID 96 (T): CA 64.660 64.660 61.750 2.910 RESID 96 (T): CB 68.330 68.330 70.172 -1.842 RESID 96 (T): H 8.100 8.100 8.428 -0.328 RESID 97 (T): N 122.660 122.660 120.842 1.818 RESID 97 (T): HA 4.590 4.590 4.761 -0.171 RESID 97 (T): C 173.000 173.000 173.345 -0.345 RESID 97 (T): CA 62.700 62.700 61.588 1.112 RESID 97 (T): CB 68.840 68.840 69.850 -1.010 RESID 97 (T): H 7.850 7.850 8.249 -0.399 RESID 98 (Y): N 122.890 122.890 125.301 -2.411 RESID 98 (Y): HA 4.940 4.940 5.074 -0.134 RESID 98 (Y): C 178.970 178.970 174.917 4.053 RESID 98 (Y): CA 56.510 56.510 56.493 0.017 RESID 98 (Y): CB 42.950 42.950 41.949 1.001 RESID 98 (Y): H 9.460 9.460 9.176 0.284 RESID 99 (A): N 121.760 121.760 123.844 -2.084 RESID 99 (A): HA 4.110 4.110 4.706 -0.596 RESID 99 (A): C 178.010 178.010 176.252 1.758 RESID 99 (A): CA 52.270 52.270 51.257 1.013 RESID 99 (A): CB 22.050 22.050 19.772 2.278 RESID 99 (A): H 9.110 9.110 8.888 0.222 RESID 100 (L): N 119.330 119.330 124.145 -4.815 RESID 100 (L): HA 4.470 4.470 4.260 0.210 RESID 100 (L): C 174.720 174.720 177.400 -2.680 RESID 100 (L): CA 54.140 54.140 56.395 -2.255 RESID 100 (L): CB 44.630 44.630 42.726 1.904 RESID 100 (L): H 8.950 8.950 8.282 0.668 RESID 101 (N): N 112.600 112.600 116.210 -3.610 RESID 101 (N): HA 4.920 4.920 4.824 0.096 RESID 101 (N): CA 49.930 49.930 51.558 -1.628 RESID 101 (N): CB 40.600 40.600 39.985 0.615 RESID 101 (N): H 7.550 7.550 7.626 -0.076 RESID 102 (D): HA 4.190 4.190 4.288 -0.098 RESID 102 (D): C 178.770 178.770 177.682 1.088 RESID 102 (D): CA 56.880 56.880 57.719 -0.840 RESID 102 (D): CB 39.980 39.980 41.255 -1.275 RESID 103 (R): N 119.370 119.370 119.359 0.011 RESID 103 (R): HA 3.830 3.830 4.070 -0.240 RESID 103 (R): C 178.550 178.550 178.350 0.200 RESID 103 (R): CA 59.380 59.380 59.133 0.247 RESID 103 (R): CB 29.500 29.500 29.943 -0.443 RESID 103 (R): H 7.970 7.970 8.087 -0.117 RESID 104 (A): N 120.110 120.110 122.167 -2.057 RESID 104 (A): HA 4.210 4.210 4.068 0.142 RESID 104 (A): C 179.510 179.510 179.544 -0.034 RESID 104 (A): CA 54.750 54.750 55.316 -0.566 RESID 104 (A): CB 19.670 19.670 18.325 1.345 RESID 104 (A): H 7.610 7.610 8.457 -0.847 RESID 105 (E): N 120.460 120.460 118.312 2.148 RESID 105 (E): HA 4.710 4.710 4.145 0.565 RESID 105 (E): C 181.710 181.710 179.903 1.807 RESID 105 (E): CA 58.680 58.680 58.754 -0.074 RESID 105 (E): CB 29.490 29.490 29.280 0.210 RESID 105 (E): H 7.750 7.750 7.822 -0.072 RESID 106 (K): N 121.980 121.980 120.207 1.773 RESID 106 (K): HA 4.020 4.020 4.068 -0.048 RESID 106 (K): C 177.890 177.890 178.542 -0.652 RESID 106 (K): CA 58.470 58.470 58.706 -0.236 RESID 106 (K): CB 31.730 31.730 32.076 -0.346 RESID 106 (K): H 8.380 8.380 7.983 0.397 RESID 107 (A): N 119.850 119.850 119.312 0.538 RESID 107 (A): HA 4.260 4.260 4.202 0.058 RESID 107 (A): C 177.210 177.210 177.658 -0.448 RESID 107 (A): CA 52.270 52.270 52.030 0.240 RESID 107 (A): CB 18.740 18.740 18.547 0.193 RESID 107 (A): H 7.400 7.400 7.602 -0.202 RESID 108 (G): N 104.560 104.560 105.827 -1.267 RESID 108 (G): C 174.300 174.300 174.495 -0.195 RESID 108 (G): CA 44.610 44.610 45.012 -0.402 RESID 108 (G): H 7.560 7.560 7.762 -0.202 RESID 109 (H): N 122.550 122.550 120.563 1.987 RESID 109 (H): HA 4.770 4.770 4.906 -0.136 RESID 109 (H): CA 54.580 54.580 53.455 1.125 RESID 109 (H): CB 29.590 29.590 30.096 -0.506 RESID 109 (H): H 7.590 7.590 7.579 0.011 RESID 111 (P): HA 4.560 4.560 4.824 -0.264 RESID 111 (P): CA 62.730 62.730 62.174 0.556 RESID 111 (P): CB 32.800 32.800 33.164 -0.364 RESID 112 (I): N 119.770 119.770 119.690 0.080 RESID 112 (I): HA 3.860 3.860 3.399 0.461 RESID 112 (I): C 172.800 172.800 177.467 -4.667 RESID 112 (I): CA 61.190 61.190 63.339 -2.149 RESID 112 (I): CB 40.440 40.440 37.262 3.178 RESID 112 (I): H 7.890 7.890 8.541 -0.651 RESID 113 (T): N 113.610 113.610 116.417 -2.807 RESID 113 (T): HA 3.010 3.010 3.971 -0.961 RESID 113 (T): CA 66.860 66.860 68.017 -1.157 RESID 113 (T): CB 66.920 66.920 67.293 -0.373 RESID 113 (T): H 7.070 7.070 8.544 -1.474 RESID 114 (P): HA 4.340 4.340 4.340 0.000 RESID 114 (P): CA 66.080 66.080 65.026 1.054 RESID 114 (P): CB 32.080 32.080 31.542 0.538 RESID 115 (I): N 134.770 134.770 110.057 24.713 RESID 115 (I): HA 4.610 4.610 4.401 0.209 RESID 115 (I): C 174.800 174.800 174.980 -0.180 RESID 115 (I): CA 60.000 60.000 59.915 0.085 RESID 115 (I): CB 37.860 37.860 37.560 0.300 RESID 115 (I): H 7.510 7.510 7.587 -0.077 RESID 116 (R): N 120.890 120.890 122.210 -1.320 RESID 116 (R): HA 3.970 3.970 4.152 -0.182 RESID 116 (R): C 174.910 174.910 175.775 -0.865 RESID 116 (R): CA 57.780 57.780 56.035 1.745 RESID 116 (R): CB 31.870 31.870 31.442 0.428 RESID 116 (R): H 7.280 7.280 7.540 -0.260 RESID 117 (A): N 125.400 125.400 128.495 -3.095 RESID 117 (A): HA 4.230 4.230 4.385 -0.155 RESID 117 (A): C 176.290 176.290 175.804 0.486 RESID 117 (A): CA 50.780 50.780 51.151 -0.372 RESID 117 (A): CB 20.290 20.290 20.780 -0.490 RESID 117 (A): H 8.150 8.150 8.512 -0.362 RESID 118 (K): N 119.890 119.890 121.887 -1.997 RESID 118 (K): HA 4.590 4.590 3.613 0.977 RESID 118 (K): C 177.400 177.400 176.780 0.620 RESID 118 (K): CA 55.670 55.670 55.362 0.308 RESID 118 (K): CB 34.510 34.510 32.971 1.539 RESID 118 (K): H 8.360 8.360 8.226 0.134 RESID 119 (G): N 108.630 108.630 112.811 -4.181 RESID 119 (G): CA 43.610 43.610 44.178 -0.568 RESID 119 (G): H 8.320 8.320 7.851 0.469 RESID 124 (Y): HA 4.900 4.900 4.683 0.217 RESID 124 (Y): C 177.430 177.430 176.551 0.879 RESID 124 (Y): CA 57.970 57.970 57.583 0.387 RESID 124 (Y): CB 38.650 38.650 40.452 -1.802 RESID 125 (I): N 123.670 123.670 122.496 1.174 RESID 125 (I): HA 3.840 3.840 4.140 -0.300 RESID 125 (I): CA 61.730 61.730 61.450 0.280 RESID 125 (I): CB 38.510 38.510 38.332 0.178 RESID 125 (I): H 8.340 8.340 8.071 0.269 RESID 126 (S): HA 4.070 4.070 4.391 -0.321 RESID 126 (S): C 176.290 176.290 175.002 1.288 RESID 126 (S): CA 59.190 59.190 59.082 0.108 RESID 126 (S): CB 63.200 63.200 63.834 -0.634 RESID 127 (L): N 127.030 127.030 124.206 2.824 RESID 127 (L): HA 3.940 3.940 4.346 -0.406 RESID 127 (L): C 176.660 176.660 178.197 -1.537 RESID 127 (L): CA 55.110 55.110 54.677 0.433 RESID 127 (L): CB 42.930 42.930 41.549 1.381 RESID 127 (L): H 8.790 8.790 8.383 0.407 RESID 128 (G): N 106.600 106.600 108.953 -2.353 RESID 128 (G): CA 48.530 48.530 47.616 0.914 RESID 128 (G): H 8.450 8.450 8.308 0.142 RESID 129 (A): HA 4.230 4.230 4.113 0.117 RESID 129 (A): C 180.410 180.410 179.407 1.003 RESID 129 (A): CA 54.920 54.920 54.620 0.299 RESID 129 (A): CB 19.130 19.130 18.254 0.876 RESID 130 (L): N 122.550 122.550 120.617 1.933 RESID 130 (L): HA 3.920 3.920 4.041 -0.121 RESID 130 (L): C 179.020 179.020 178.490 0.530 RESID 130 (L): CA 57.630 57.630 57.367 0.263 RESID 130 (L): CB 42.140 42.140 41.614 0.526 RESID 130 (L): H 8.040 8.040 7.430 0.610 RESID 131 (L): N 121.910 121.910 119.220 2.690 RESID 131 (L): HA 3.920 3.920 3.869 0.051 RESID 131 (L): C 177.910 177.910 178.512 -0.602 RESID 131 (L): CA 58.570 58.570 58.063 0.507 RESID 131 (L): CB 40.720 40.720 41.391 -0.671 RESID 131 (L): H 9.060 9.060 7.876 1.184 RESID 132 (S): N 115.530 115.530 113.860 1.670 RESID 132 (S): HA 3.970 3.970 4.051 -0.081 RESID 132 (S): C 177.140 177.140 176.635 0.505 RESID 132 (S): CA 62.340 62.340 61.950 0.390 RESID 132 (S): CB 62.370 62.370 62.892 -0.522 RESID 132 (S): H 8.730 8.730 8.017 0.713 RESID 133 (T): N 116.960 116.960 118.339 -1.379 RESID 133 (T): HA 3.860 3.860 3.991 -0.131 RESID 133 (T): C 175.670 175.670 176.456 -0.786 RESID 133 (T): CA 66.930 66.930 67.244 -0.314 RESID 133 (T): CB 68.880 68.880 68.861 0.019 RESID 133 (T): H 7.750 7.750 7.798 -0.048 RESID 134 (T): N 118.830 118.830 118.861 -0.031 RESID 134 (T): HA 3.780 3.780 4.078 -0.298 RESID 134 (T): C 176.750 176.750 176.267 0.483 RESID 134 (T): CA 67.650 67.650 67.362 0.288 RESID 134 (T): CB 67.560 67.560 68.447 -0.887 RESID 134 (T): H 7.570 7.570 7.734 -0.164 RESID 135 (L): N 121.420 121.420 121.752 -0.332 RESID 135 (L): HA 4.490 4.490 3.909 0.581 RESID 135 (L): C 180.050 180.050 178.724 1.326 RESID 135 (L): CA 57.010 57.010 58.246 -1.236 RESID 135 (L): CB 40.610 40.610 41.375 -0.765 RESID 135 (L): H 8.650 8.650 8.265 0.385 RESID 136 (N): N 117.010 117.010 117.410 -0.400 RESID 136 (N): HA 4.540 4.540 4.455 0.085 RESID 136 (N): C 175.980 175.980 177.884 -1.904 RESID 136 (N): CA 54.770 54.770 55.789 -1.019 RESID 136 (N): CB 38.440 38.440 38.285 0.155 RESID 136 (N): H 7.360 7.360 7.864 -0.504 RESID 137 (L): N 116.940 116.940 120.626 -3.686 RESID 137 (L): HA 4.160 4.160 3.998 0.162 RESID 137 (L): CA 55.430 55.430 57.655 -2.225 RESID 137 (L): CB 41.570 41.570 41.619 -0.049 RESID 137 (L): H 7.810 7.810 7.619 0.191 RESID 138 (C): N 115.430 115.430 115.069 0.361 RESID 138 (C): HA 4.410 4.410 4.247 0.163 RESID 138 (C): CA 55.480 55.480 60.934 -5.454 RESID 138 (C): CB 41.200 41.200 26.375 14.825 RESID 138 (C): H 7.450 7.450 7.890 -0.440 RESID 139 (G): C 178.800 178.800 173.852 4.948 RESID 139 (G): CA 45.500 45.500 45.096 0.404 RESID 140 (K): N 119.830 119.830 121.845 -2.015 RESID 140 (K): HA 4.320 4.320 4.477 -0.157 RESID 140 (K): C 175.820 175.820 176.916 -1.096 RESID 140 (K): CA 55.680 55.680 55.961 -0.281 RESID 140 (K): CB 32.800 32.800 33.414 -0.614 RESID 140 (K): H 7.760 7.760 7.419 0.341 N HA C CA CB H RESID 28 (D): -3.629 ----- 1.386 0.883 -0.734 -0.117 RESID 29 (L): 1.634 ----- 1.067 0.761 -0.798 -0.192 RESID 30 (G): -2.996 ----- ----- 0.790 ----- -0.384 RESID 44 (P): ----- ----- ----- -0.116 -0.001 ----- RESID 45 (A): -4.793 ----- ----- 1.237 ----- 0.278 RESID 49 (P): ----- 0.087 ----- -0.217 -0.222 ----- RESID 50 (V): 1.217 0.010 ----- 0.100 0.450 -0.096 RESID 51 (P): ----- 0.032 ----- -0.210 -0.217 ----- RESID 52 (L): 3.409 0.208 ----- -0.873 0.688 0.160 RESID 53 (P): ----- -0.139 ----- 0.073 -0.292 ----- RESID 54 (S): 0.641 0.158 ----- -1.364 -0.648 0.039 RESID 55 (P): ----- -0.027 ----- 0.086 0.599 ----- RESID 57 (S): ----- 0.139 ----- -2.856 0.568 ----- RESID 58 (N): ----- 0.750 -1.567 -1.193 0.655 ----- RESID 59 (K): 0.004 0.292 -0.068 -0.687 -0.731 -0.177 RESID 60 (Q): 1.514 -0.136 0.377 0.718 -0.242 0.383 RESID 61 (D): 4.432 0.215 -0.234 0.450 -0.653 -0.040 RESID 62 (I): -4.553 0.218 -2.168 0.467 0.568 0.553 RESID 63 (S): -1.850 0.159 -0.327 -0.032 1.196 0.457 RESID 64 (E): 1.133 -0.192 -0.677 -0.294 -0.489 -0.216 RESID 65 (A): -2.764 -0.025 0.235 -0.900 0.412 -0.587 RESID 66 (N): -3.315 0.581 -2.371 0.077 1.359 0.518 RESID 67 (L): -3.237 0.393 -0.197 -1.755 2.360 -0.459 RESID 68 (A): 5.331 0.144 -0.799 0.202 -0.026 0.882 RESID 69 (Y): -0.354 0.183 -1.996 -2.070 -0.756 -1.045 RESID 70 (L): 1.905 0.137 -0.696 -1.722 -0.497 0.233 RESID 71 (W): 1.458 0.046 ----- -1.897 -0.212 0.452 RESID 72 (P): ----- 0.187 ----- 0.417 -1.707 ----- RESID 73 (L): 0.942 0.794 -1.696 -0.687 1.125 -1.446 RESID 74 (T): -5.190 0.034 0.577 -1.365 -1.258 0.361 RESID 75 (V): -5.931 0.549 -1.232 -3.670 0.480 -0.871 RESID 76 (D): -4.337 -0.181 -1.099 -1.986 0.212 -0.279 RESID 77 (H): 1.246 0.363 -2.491 1.039 -2.413 -0.028 RESID 78 (G): -3.989 ----- -0.292 -0.001 ----- -0.295 RESID 79 (T): 3.236 0.187 -0.878 -0.563 1.324 -0.409 RESID 80 (I): -1.082 0.111 0.270 0.195 -0.804 0.237 RESID 81 (E): -1.810 -0.191 1.322 0.303 -0.258 0.018 RESID 82 (C): 1.139 -0.245 -0.765 -5.131 16.536 -0.137 RESID 83 (L): 4.581 -0.213 ----- 0.888 -2.295 0.695 RESID 84 (P): ----- 0.142 ----- -2.057 0.101 ----- RESID 85 (S): 5.884 -0.478 -0.235 0.783 0.822 -0.280 RESID 86 (D): -0.814 -0.167 0.368 -0.711 -0.484 -0.029 RESID 87 (N): 0.266 -0.506 ----- 0.126 -1.721 -0.509 RESID 88 (A): ----- -0.124 -1.633 0.427 0.199 ----- RESID 89 (V): -1.259 -0.053 -0.775 -0.501 0.763 0.410 RESID 90 (F): -3.319 0.054 -0.755 0.140 1.584 -0.128 RESID 91 (V): 1.384 -0.205 1.936 0.276 -2.002 0.377 RESID 92 (A): 0.293 -0.254 ----- 2.100 -1.452 0.260 RESID 93 (P): ----- 0.091 ----- 0.309 0.329 ----- RESID 94 (D): -1.722 -0.044 -0.491 -0.447 -0.278 0.088 RESID 95 (G): 0.449 ----- 0.204 -0.561 ----- 0.339 RESID 96 (T): 2.387 -0.559 -0.820 2.910 -1.842 -0.328 RESID 97 (T): 1.818 -0.171 -0.345 1.112 -1.010 -0.399 RESID 98 (Y): -2.411 -0.134 4.053 0.017 1.001 0.284 RESID 99 (A): -2.084 -0.596 1.758 1.013 2.278 0.222 RESID 100 (L): -4.815 0.210 -2.680 -2.255 1.904 0.668 RESID 101 (N): -3.610 0.096 ----- -1.628 0.615 -0.076 RESID 102 (D): ----- -0.098 1.088 -0.840 -1.275 ----- RESID 103 (R): 0.011 -0.240 0.200 0.247 -0.443 -0.117 RESID 104 (A): -2.057 0.142 -0.034 -0.566 1.345 -0.847 RESID 105 (E): 2.148 0.565 1.807 -0.074 0.210 -0.072 RESID 106 (K): 1.773 -0.048 -0.652 -0.236 -0.346 0.397 RESID 107 (A): 0.538 0.058 -0.448 0.240 0.193 -0.202 RESID 108 (G): -1.267 ----- -0.195 -0.402 ----- -0.202 RESID 109 (H): 1.987 -0.136 ----- 1.125 -0.506 0.011 RESID 111 (P): ----- -0.264 ----- 0.556 -0.364 ----- RESID 112 (I): 0.080 0.461 -4.667 -2.149 3.178 -0.651 RESID 113 (T): -2.807 -0.961 ----- -1.157 -0.373 -1.474 RESID 114 (P): ----- 0.000 ----- 1.054 0.538 ----- RESID 115 (I): 24.713 0.209 -0.180 0.085 0.300 -0.077 RESID 116 (R): -1.320 -0.182 -0.865 1.745 0.428 -0.260 RESID 117 (A): -3.095 -0.155 0.486 -0.372 -0.490 -0.362 RESID 118 (K): -1.997 0.977 0.620 0.308 1.539 0.134 RESID 119 (G): -4.181 ----- ----- -0.568 ----- 0.469 RESID 124 (Y): ----- 0.217 0.879 0.387 -1.802 ----- RESID 125 (I): 1.174 -0.300 ----- 0.280 0.178 0.269 RESID 126 (S): ----- -0.321 1.288 0.108 -0.634 ----- RESID 127 (L): 2.824 -0.406 -1.537 0.433 1.381 0.407 RESID 128 (G): -2.353 ----- ----- 0.914 ----- 0.142 RESID 129 (A): ----- 0.117 1.003 0.299 0.876 ----- RESID 130 (L): 1.933 -0.121 0.530 0.263 0.526 0.610 RESID 131 (L): 2.690 0.051 -0.602 0.507 -0.671 1.184 RESID 132 (S): 1.670 -0.081 0.505 0.390 -0.522 0.713 RESID 133 (T): -1.379 -0.131 -0.786 -0.314 0.019 -0.048 RESID 134 (T): -0.031 -0.298 0.483 0.288 -0.887 -0.164 RESID 135 (L): -0.332 0.581 1.326 -1.236 -0.765 0.385 RESID 136 (N): -0.400 0.085 -1.904 -1.019 0.155 -0.504 RESID 137 (L): -3.686 0.162 ----- -2.225 -0.049 0.191 RESID 138 (C): 0.361 0.163 ----- -5.454 14.825 -0.440 RESID 139 (G): ----- ----- 4.948 0.404 ----- ----- RESID 140 (K): -2.015 -0.157 -1.096 -0.281 -0.614 0.341 DATA CS_STAT_INFO N RMS: 3.943 ppm Count: 73 Average Difference: 0.118 +/- 3.968 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 90 Average Difference: -0.030 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.489 ppm Count: 63 Average Difference: 0.183 +/- 1.490 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 92 Average Difference: 0.293 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.634 ppm Count: 84 Average Difference: -0.364 +/- 2.624 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 73 Average Difference: 0.011 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.311 0.919 RESID 27 (P): CB 32.050 32.050 32.310 -0.260 RESID 28 (D): N 120.030 120.030 119.324 0.706 RESID 28 (D): C 176.130 176.130 176.263 -0.133 RESID 28 (D): CA 54.170 54.170 54.175 -0.005 RESID 28 (D): CB 40.860 40.860 41.181 -0.321 RESID 28 (D): H 8.260 8.260 8.331 -0.071 RESID 29 (L): N 123.030 123.030 121.418 1.612 RESID 29 (L): C 177.870 177.870 177.638 0.232 RESID 29 (L): CA 55.160 55.160 55.147 0.013 RESID 29 (L): CB 42.270 42.270 42.470 -0.200 RESID 29 (L): H 8.120 8.120 8.356 -0.236 RESID 30 (G): N 109.350 109.350 109.331 0.019 RESID 30 (G): CA 45.340 45.340 45.096 0.244 RESID 30 (G): H 8.410 8.410 8.332 0.078 RESID 44 (P): CA 63.590 63.590 63.307 0.283 RESID 44 (P): CB 31.990 31.990 32.121 -0.131 RESID 45 (A): N 122.140 122.140 126.005 -3.865 RESID 45 (A): CA 52.670 52.670 51.683 0.987 RESID 45 (A): H 8.350 8.350 8.017 0.333 RESID 49 (P): HA 4.300 4.300 4.235 0.065 RESID 49 (P): CA 62.950 62.950 63.074 -0.124 RESID 49 (P): CB 31.990 31.990 32.117 -0.127 RESID 50 (V): N 124.190 124.190 123.448 0.742 RESID 50 (V): HA 4.320 4.320 4.295 0.025 RESID 50 (V): CA 59.850 59.850 59.665 0.185 RESID 50 (V): CB 32.480 32.480 32.672 -0.192 RESID 50 (V): H 8.070 8.070 8.169 -0.099 RESID 51 (P): HA 4.350 4.350 4.289 0.061 RESID 51 (P): CA 62.930 62.930 63.217 -0.287 RESID 51 (P): CB 31.980 31.980 32.128 -0.148 RESID 52 (L): N 124.500 124.500 121.001 3.499 RESID 52 (L): HA 4.490 4.490 4.279 0.211 RESID 52 (L): CA 52.890 52.890 53.752 -0.862 RESID 52 (L): CB 42.190 42.190 41.434 0.755 RESID 52 (L): H 8.360 8.360 8.199 0.161 RESID 53 (P): HA 4.410 4.410 4.556 -0.146 RESID 53 (P): CA 62.330 62.330 62.211 0.119 RESID 53 (P): CB 31.990 31.990 32.287 -0.297 RESID 54 (S): N 117.380 117.380 116.197 1.183 RESID 54 (S): HA 4.600 4.600 4.437 0.163 RESID 54 (S): CA 56.710 56.710 58.111 -1.401 RESID 54 (S): CB 62.500 62.500 63.040 -0.540 RESID 54 (S): H 8.400 8.400 8.346 0.054 RESID 55 (P): HA 4.550 4.550 4.543 0.007 RESID 55 (P): CA 62.540 62.540 62.486 0.054 RESID 55 (P): CB 32.620 32.620 31.965 0.655 RESID 57 (S): HA 4.420 4.420 4.271 0.148 RESID 57 (S): CA 57.580 57.580 60.522 -2.942 RESID 57 (S): CB 63.780 63.780 63.217 0.563 RESID 58 (N): HA 4.990 4.990 4.321 0.669 RESID 58 (N): C 172.230 172.230 173.932 -1.702 RESID 58 (N): CA 53.670 53.670 54.815 -1.145 RESID 58 (N): CB 37.850 37.850 37.225 0.625 RESID 59 (K): N 117.660 117.660 114.604 3.056 RESID 59 (K): HA 5.360 5.360 4.915 0.445 RESID 59 (K): C 175.120 175.120 174.010 1.110 RESID 59 (K): CA 54.860 54.860 55.541 -0.681 RESID 59 (K): CB 36.450 36.450 36.386 0.064 RESID 59 (K): H 7.640 7.640 7.758 -0.118 RESID 60 (Q): N 120.680 120.680 118.127 2.553 RESID 60 (Q): HA 4.490 4.490 4.688 -0.198 RESID 60 (Q): C 173.640 173.640 173.513 0.127 RESID 60 (Q): CA 55.480 55.480 54.755 0.725 RESID 60 (Q): CB 33.990 33.990 34.145 -0.155 RESID 60 (Q): H 8.930 8.930 8.307 0.623 RESID 61 (D): N 126.170 126.170 121.501 4.669 RESID 61 (D): HA 5.050 5.050 4.845 0.205 RESID 61 (D): C 175.000 175.000 175.239 -0.239 RESID 61 (D): CA 54.880 54.880 54.399 0.481 RESID 61 (D): CB 40.770 40.770 41.391 -0.621 RESID 61 (D): H 8.540 8.540 8.606 -0.066 RESID 62 (I): N 121.100 121.100 125.668 -4.568 RESID 62 (I): HA 4.780 4.780 4.557 0.223 RESID 62 (I): C 171.480 171.480 173.627 -2.147 RESID 62 (I): CA 60.090 60.090 59.623 0.467 RESID 62 (I): CB 43.140 43.140 42.506 0.634 RESID 62 (I): H 8.970 8.970 8.379 0.591 RESID 63 (S): N 119.430 119.430 121.176 -1.746 RESID 63 (S): HA 4.680 4.680 4.562 0.118 RESID 63 (S): C 174.030 174.030 174.400 -0.370 RESID 63 (S): CA 56.550 56.550 56.528 0.022 RESID 63 (S): CB 67.320 67.320 66.140 1.180 RESID 63 (S): H 8.520 8.520 7.990 0.530 RESID 64 (E): N 121.250 121.250 119.950 1.300 RESID 64 (E): HA 2.770 2.770 2.939 -0.169 RESID 64 (E): C 177.190 177.190 177.851 -0.661 RESID 64 (E): CA 58.590 58.590 58.834 -0.244 RESID 64 (E): CB 28.140 28.140 28.636 -0.496 RESID 64 (E): H 7.400 7.400 7.620 -0.220 RESID 65 (A): N 119.250 119.250 122.180 -2.930 RESID 65 (A): HA 3.860 3.860 3.875 -0.015 RESID 65 (A): C 179.630 179.630 179.398 0.232 RESID 65 (A): CA 53.810 53.810 54.720 -0.910 RESID 65 (A): CB 18.400 18.400 17.992 0.408 RESID 65 (A): H 7.700 7.700 8.266 -0.566 RESID 66 (N): N 112.360 112.360 115.677 -3.317 RESID 66 (N): HA 5.030 5.030 4.427 0.603 RESID 66 (N): C 174.580 174.580 176.985 -2.405 RESID 66 (N): CA 55.550 55.550 55.553 -0.003 RESID 66 (N): CB 39.930 39.930 38.534 1.396 RESID 66 (N): H 7.960 7.960 7.444 0.516 RESID 67 (L): N 115.390 115.390 118.458 -3.068 RESID 67 (L): HA 4.650 4.650 4.252 0.398 RESID 67 (L): C 176.500 176.500 176.724 -0.224 RESID 67 (L): CA 54.350 54.350 56.065 -1.715 RESID 67 (L): CB 44.670 44.670 42.282 2.388 RESID 67 (L): H 7.050 7.050 7.476 -0.426 RESID 68 (A): N 125.680 125.680 120.085 5.595 RESID 68 (A): HA 3.890 3.890 3.765 0.125 RESID 68 (A): C 177.480 177.480 178.028 -0.548 RESID 68 (A): CA 53.550 53.550 53.283 0.267 RESID 68 (A): CB 17.150 17.150 17.236 -0.086 RESID 68 (A): H 8.880 8.880 7.968 0.912 RESID 69 (Y): N 119.780 119.780 120.037 -0.257 RESID 69 (Y): HA 4.490 4.490 4.320 0.170 RESID 69 (Y): C 175.340 175.340 177.284 -1.944 RESID 69 (Y): CA 58.640 58.640 60.669 -2.029 RESID 69 (Y): CB 37.280 37.280 38.031 -0.750 RESID 69 (Y): H 7.420 7.420 8.503 -1.083 RESID 70 (L): N 118.820 118.820 116.897 1.923 RESID 70 (L): HA 4.290 4.290 4.159 0.131 RESID 70 (L): C 176.770 176.770 177.449 -0.679 RESID 70 (L): CA 53.880 53.880 55.580 -1.700 RESID 70 (L): CB 41.300 41.300 41.780 -0.480 RESID 70 (L): H 7.690 7.690 7.459 0.231 RESID 71 (W): N 124.110 124.110 122.641 1.469 RESID 71 (W): HA 4.590 4.590 4.538 0.052 RESID 71 (W): CA 54.150 54.150 56.032 -1.882 RESID 71 (W): CB 30.210 30.210 30.452 -0.242 RESID 71 (W): H 8.130 8.130 7.690 0.440 RESID 72 (P): HA 4.580 4.580 4.382 0.198 RESID 72 (P): CA 63.590 63.590 63.192 0.398 RESID 72 (P): CB 31.060 31.060 32.738 -1.678 RESID 73 (L): N 118.760 118.760 117.762 0.998 RESID 73 (L): HA 5.400 5.400 4.611 0.789 RESID 73 (L): C 176.620 176.620 178.162 -1.542 RESID 73 (L): CA 53.050 53.050 53.626 -0.576 RESID 73 (L): CB 44.260 44.260 43.294 0.966 RESID 73 (L): H 5.190 5.190 6.528 -1.338 RESID 74 (T): N 110.120 110.120 114.716 -4.596 RESID 74 (T): HA 4.250 4.250 4.204 0.046 RESID 74 (T): C 176.080 176.080 175.709 0.371 RESID 74 (T): CA 62.690 62.690 64.158 -1.468 RESID 74 (T): CB 67.930 67.930 69.108 -1.178 RESID 74 (T): H 9.010 9.010 8.524 0.486 RESID 75 (V): N 113.030 113.030 118.306 -5.276 RESID 75 (V): HA 4.810 4.810 4.200 0.610 RESID 75 (V): C 176.010 176.010 177.250 -1.240 RESID 75 (V): CA 59.100 59.100 61.877 -2.777 RESID 75 (V): CB 33.220 33.220 33.114 0.106 RESID 75 (V): H 6.660 6.660 7.518 -0.858 RESID 76 (D): N 119.590 119.590 121.511 -1.921 RESID 76 (D): HA 4.490 4.490 4.613 -0.123 RESID 76 (D): C 175.060 175.060 176.179 -1.119 RESID 76 (D): CA 55.110 55.110 56.627 -1.517 RESID 76 (D): CB 41.300 41.300 40.897 0.403 RESID 76 (D): H 8.770 8.770 9.006 -0.236 RESID 77 (H): N 113.300 113.300 113.667 -0.367 RESID 77 (H): HA 5.090 5.090 4.775 0.315 RESID 77 (H): C 171.370 171.370 173.725 -2.355 RESID 77 (H): CA 55.590 55.590 55.043 0.547 RESID 77 (H): CB 30.190 30.190 32.756 -2.566 RESID 77 (H): H 7.650 7.650 7.603 0.047 RESID 78 (G): N 101.350 101.350 105.698 -4.348 RESID 78 (G): C 172.110 172.110 172.114 -0.004 RESID 78 (G): CA 45.810 45.810 45.830 -0.019 RESID 78 (G): H 8.450 8.450 8.797 -0.347 RESID 79 (T): N 120.230 120.230 117.423 2.807 RESID 79 (T): HA 5.110 5.110 4.926 0.184 RESID 79 (T): C 172.920 172.920 173.901 -0.981 RESID 79 (T): CA 61.480 61.480 61.745 -0.265 RESID 79 (T): CB 72.130 72.130 70.850 1.280 RESID 79 (T): H 8.080 8.080 8.520 -0.440 RESID 80 (I): N 119.620 119.620 120.636 -1.016 RESID 80 (I): HA 5.140 5.140 4.978 0.163 RESID 80 (I): C 174.340 174.340 173.990 0.350 RESID 80 (I): CA 59.350 59.350 59.250 0.100 RESID 80 (I): CB 39.550 39.550 40.474 -0.924 RESID 80 (I): H 8.970 8.970 8.675 0.295 RESID 81 (E): N 119.960 119.960 125.279 -5.319 RESID 81 (E): HA 5.000 5.000 5.085 -0.085 RESID 81 (E): C 176.130 176.130 174.450 1.680 RESID 81 (E): CA 54.560 54.560 54.848 -0.288 RESID 81 (E): CB 33.390 33.390 34.492 -1.102 RESID 81 (E): H 8.350 8.350 8.310 0.040 RESID 82 (C): N 123.110 123.110 124.476 -1.366 RESID 82 (C): HA 4.930 4.930 5.171 -0.241 RESID 82 (C): C 174.430 174.430 175.009 -0.579 RESID 82 (C): CA 54.240 54.240 59.107 -4.867 RESID 82 (C): CB 43.720 43.720 27.018 16.702 RESID 82 (C): H 8.220 8.220 8.364 -0.144 RESID 83 (L): N 131.660 131.660 127.196 4.464 RESID 83 (L): HA 4.530 4.530 4.695 -0.165 RESID 83 (L): CA 53.900 53.900 53.238 0.662 RESID 83 (L): CB 40.200 40.200 42.562 -2.362 RESID 83 (L): H 8.910 8.910 8.204 0.706 RESID 84 (P): HA 4.370 4.370 4.255 0.115 RESID 84 (P): CA 63.190 63.190 65.128 -1.938 RESID 84 (P): CB 31.930 31.930 31.702 0.228 RESID 85 (S): N 117.620 117.620 111.385 6.235 RESID 85 (S): HA 3.870 3.870 4.381 -0.511 RESID 85 (S): C 174.350 174.350 174.574 -0.224 RESID 85 (S): CA 58.970 58.970 58.135 0.836 RESID 85 (S): CB 63.820 63.820 62.624 1.196 RESID 85 (S): H 7.660 7.660 8.137 -0.477 RESID 86 (D): N 117.590 117.590 118.979 -1.389 RESID 86 (D): HA 4.140 4.140 4.326 -0.186 RESID 86 (D): C 174.480 174.480 174.251 0.229 RESID 86 (D): CA 54.980 54.980 55.722 -0.742 RESID 86 (D): CB 37.850 37.850 38.747 -0.897 RESID 86 (D): H 8.490 8.490 8.473 0.017 RESID 87 (N): N 117.160 117.160 116.780 0.380 RESID 87 (N): HA 4.530 4.530 5.027 -0.497 RESID 87 (N): CA 52.480 52.480 52.016 0.464 RESID 87 (N): CB 40.040 40.040 41.007 -0.967 RESID 87 (N): H 7.260 7.260 7.811 -0.551 RESID 88 (A): HA 4.730 4.730 4.730 -0.000 RESID 88 (A): C 174.620 174.620 176.251 -1.631 RESID 88 (A): CA 51.230 51.230 50.966 0.264 RESID 88 (A): CB 20.540 20.540 20.124 0.416 RESID 89 (V): N 116.580 116.580 118.422 -1.842 RESID 89 (V): HA 5.100 5.100 4.969 0.131 RESID 89 (V): C 172.750 172.750 173.560 -0.810 RESID 89 (V): CA 58.980 58.980 60.005 -1.025 RESID 89 (V): CB 36.220 36.220 35.611 0.609 RESID 89 (V): H 8.740 8.740 8.299 0.441 RESID 90 (F): N 120.300 120.300 123.494 -3.194 RESID 90 (F): HA 5.150 5.150 5.107 0.043 RESID 90 (F): C 172.910 172.910 173.802 -0.892 RESID 90 (F): CA 55.800 55.800 55.559 0.241 RESID 90 (F): CB 43.650 43.650 42.384 1.266 RESID 90 (F): H 8.950 8.950 8.868 0.082 RESID 91 (V): N 129.020 129.020 127.822 1.198 RESID 91 (V): HA 4.460 4.460 4.673 -0.213 RESID 91 (V): C 175.910 175.910 174.002 1.908 RESID 91 (V): CA 60.780 60.780 60.485 0.295 RESID 91 (V): CB 32.020 32.020 33.969 -1.949 RESID 91 (V): H 9.090 9.090 8.724 0.366 RESID 92 (A): N 129.760 129.760 129.459 0.301 RESID 92 (A): HA 4.500 4.500 4.755 -0.255 RESID 92 (A): CA 50.850 50.850 48.771 2.079 RESID 92 (A): CB 18.050 18.050 19.451 -1.401 RESID 92 (A): H 8.680 8.680 8.438 0.242 RESID 93 (P): HA 4.160 4.160 4.094 0.066 RESID 93 (P): CA 65.400 65.400 65.025 0.375 RESID 93 (P): CB 31.940 31.940 31.614 0.326 RESID 94 (D): N 113.220 113.220 114.956 -1.736 RESID 94 (D): HA 4.420 4.420 4.469 -0.049 RESID 94 (D): C 176.980 176.980 177.485 -0.505 RESID 94 (D): CA 53.530 53.530 53.995 -0.465 RESID 94 (D): CB 39.580 39.580 39.874 -0.294 RESID 94 (D): H 7.890 7.890 7.811 0.079 RESID 95 (G): N 109.120 109.120 108.308 0.812 RESID 95 (G): C 174.440 174.440 174.343 0.097 RESID 95 (G): CA 44.560 44.560 45.126 -0.565 RESID 95 (G): H 8.500 8.500 8.171 0.329 RESID 96 (T): N 120.350 120.350 118.597 1.753 RESID 96 (T): HA 3.780 3.780 4.451 -0.671 RESID 96 (T): C 172.590 172.590 173.282 -0.692 RESID 96 (T): CA 64.660 64.660 61.996 2.664 RESID 96 (T): CB 68.330 68.330 70.077 -1.747 RESID 96 (T): H 8.100 8.100 8.429 -0.329 RESID 97 (T): N 122.660 122.660 121.453 1.207 RESID 97 (T): HA 4.590 4.590 4.749 -0.159 RESID 97 (T): C 173.000 173.000 173.653 -0.653 RESID 97 (T): CA 62.700 62.700 62.284 0.416 RESID 97 (T): CB 68.840 68.840 69.927 -1.087 RESID 97 (T): H 7.850 7.850 8.404 -0.554 RESID 98 (Y): N 122.890 122.890 125.426 -2.536 RESID 98 (Y): HA 4.940 4.940 5.234 -0.294 RESID 98 (Y): C 178.970 178.970 174.715 4.255 RESID 98 (Y): CA 56.510 56.510 56.154 0.356 RESID 98 (Y): CB 42.950 42.950 42.294 0.656 RESID 98 (Y): H 9.460 9.460 9.262 0.198 RESID 99 (A): N 121.760 121.760 123.284 -1.524 RESID 99 (A): HA 4.110 4.110 4.641 -0.531 RESID 99 (A): C 178.010 178.010 176.167 1.843 RESID 99 (A): CA 52.270 52.270 51.129 1.141 RESID 99 (A): CB 22.050 22.050 19.824 2.226 RESID 99 (A): H 9.110 9.110 8.921 0.189 RESID 100 (L): N 119.330 119.330 124.345 -5.015 RESID 100 (L): HA 4.470 4.470 4.253 0.217 RESID 100 (L): C 174.720 174.720 177.295 -2.575 RESID 100 (L): CA 54.140 54.140 56.463 -2.323 RESID 100 (L): CB 44.630 44.630 42.720 1.910 RESID 100 (L): H 8.950 8.950 8.284 0.665 RESID 101 (N): N 112.600 112.600 115.589 -2.989 RESID 101 (N): HA 4.920 4.920 4.803 0.117 RESID 101 (N): CA 49.930 49.930 51.289 -1.359 RESID 101 (N): CB 40.600 40.600 39.365 1.235 RESID 101 (N): H 7.550 7.550 7.601 -0.051 RESID 102 (D): HA 4.190 4.190 4.377 -0.187 RESID 102 (D): C 178.770 178.770 178.314 0.456 RESID 102 (D): CA 56.880 56.880 57.854 -0.974 RESID 102 (D): CB 39.980 39.980 40.560 -0.580 RESID 103 (R): N 119.370 119.370 119.982 -0.612 RESID 103 (R): HA 3.830 3.830 4.132 -0.302 RESID 103 (R): C 178.550 178.550 178.377 0.173 RESID 103 (R): CA 59.380 59.380 59.077 0.303 RESID 103 (R): CB 29.500 29.500 29.871 -0.371 RESID 103 (R): H 7.970 7.970 8.060 -0.090 RESID 104 (A): N 120.110 120.110 122.239 -2.129 RESID 104 (A): HA 4.210 4.210 4.091 0.119 RESID 104 (A): C 179.510 179.510 179.454 0.056 RESID 104 (A): CA 54.750 54.750 55.284 -0.534 RESID 104 (A): CB 19.670 19.670 18.356 1.314 RESID 104 (A): H 7.610 7.610 8.523 -0.913 RESID 105 (E): N 120.460 120.460 118.622 1.838 RESID 105 (E): HA 4.710 4.710 4.074 0.636 RESID 105 (E): C 181.710 181.710 179.676 2.034 RESID 105 (E): CA 58.680 58.680 58.886 -0.206 RESID 105 (E): CB 29.490 29.490 29.580 -0.090 RESID 105 (E): H 7.750 7.750 7.785 -0.035 RESID 106 (K): N 121.980 121.980 120.759 1.221 RESID 106 (K): HA 4.020 4.020 4.093 -0.073 RESID 106 (K): C 177.890 177.890 178.035 -0.145 RESID 106 (K): CA 58.470 58.470 58.721 -0.251 RESID 106 (K): CB 31.730 31.730 32.439 -0.709 RESID 106 (K): H 8.380 8.380 7.965 0.415 RESID 107 (A): N 119.850 119.850 119.000 0.850 RESID 107 (A): HA 4.260 4.260 4.304 -0.044 RESID 107 (A): C 177.210 177.210 177.584 -0.374 RESID 107 (A): CA 52.270 52.270 52.179 0.090 RESID 107 (A): CB 18.740 18.740 18.992 -0.252 RESID 107 (A): H 7.400 7.400 7.657 -0.257 RESID 108 (G): N 104.560 104.560 106.119 -1.559 RESID 108 (G): C 174.300 174.300 174.491 -0.191 RESID 108 (G): CA 44.610 44.610 45.025 -0.415 RESID 108 (G): H 7.560 7.560 7.819 -0.259 RESID 109 (H): N 122.550 122.550 120.903 1.647 RESID 109 (H): HA 4.770 4.770 4.903 -0.133 RESID 109 (H): CA 54.580 54.580 54.702 -0.122 RESID 109 (H): CB 29.590 29.590 30.769 -1.179 RESID 109 (H): H 7.590 7.590 7.716 -0.126 RESID 111 (P): HA 4.560 4.560 4.661 -0.101 RESID 111 (P): CA 62.730 62.730 62.219 0.511 RESID 111 (P): CB 32.800 32.800 32.974 -0.174 RESID 112 (I): N 119.770 119.770 120.552 -0.782 RESID 112 (I): HA 3.860 3.860 3.347 0.513 RESID 112 (I): C 172.800 172.800 177.462 -4.662 RESID 112 (I): CA 61.190 61.190 63.294 -2.104 RESID 112 (I): CB 40.440 40.440 37.283 3.157 RESID 112 (I): H 7.890 7.890 8.612 -0.722 RESID 113 (T): N 113.610 113.610 115.859 -2.249 RESID 113 (T): HA 3.010 3.010 3.959 -0.949 RESID 113 (T): CA 66.860 66.860 67.857 -0.997 RESID 113 (T): CB 66.920 66.920 67.652 -0.732 RESID 113 (T): H 7.070 7.070 8.482 -1.412 RESID 114 (P): HA 4.340 4.340 4.327 0.013 RESID 114 (P): CA 66.080 66.080 65.084 0.996 RESID 114 (P): CB 32.080 32.080 31.514 0.566 RESID 115 (I): N 134.770 134.770 109.749 25.021 RESID 115 (I): HA 4.610 4.610 4.425 0.185 RESID 115 (I): C 174.800 174.800 174.867 -0.067 RESID 115 (I): CA 60.000 60.000 59.865 0.135 RESID 115 (I): CB 37.860 37.860 37.607 0.253 RESID 115 (I): H 7.510 7.510 7.586 -0.076 RESID 116 (R): N 120.890 120.890 122.144 -1.254 RESID 116 (R): HA 3.970 3.970 4.145 -0.175 RESID 116 (R): C 174.910 174.910 175.637 -0.727 RESID 116 (R): CA 57.780 57.780 55.949 1.831 RESID 116 (R): CB 31.870 31.870 31.458 0.412 RESID 116 (R): H 7.280 7.280 7.533 -0.253 RESID 117 (A): N 125.400 125.400 127.682 -2.282 RESID 117 (A): HA 4.230 4.230 4.445 -0.215 RESID 117 (A): C 176.290 176.290 175.869 0.421 RESID 117 (A): CA 50.780 50.780 51.009 -0.229 RESID 117 (A): CB 20.290 20.290 20.764 -0.474 RESID 117 (A): H 8.150 8.150 8.438 -0.288 RESID 118 (K): N 119.890 119.890 122.393 -2.503 RESID 118 (K): HA 4.590 4.590 4.033 0.557 RESID 118 (K): C 177.400 177.400 175.806 1.594 RESID 118 (K): CA 55.670 55.670 54.619 1.051 RESID 118 (K): CB 34.510 34.510 33.473 1.037 RESID 118 (K): H 8.360 8.360 8.163 0.197 RESID 119 (G): N 108.630 108.630 110.079 -1.449 RESID 119 (G): CA 43.610 43.610 44.038 -0.427 RESID 119 (G): H 8.320 8.320 8.004 0.316 RESID 124 (Y): HA 4.900 4.900 4.717 0.183 RESID 124 (Y): C 177.430 177.430 175.863 1.567 RESID 124 (Y): CA 57.970 57.970 56.912 1.058 RESID 124 (Y): CB 38.650 38.650 40.797 -2.147 RESID 125 (I): N 123.670 123.670 123.375 0.295 RESID 125 (I): HA 3.840 3.840 4.125 -0.285 RESID 125 (I): CA 61.730 61.730 61.629 0.101 RESID 125 (I): CB 38.510 38.510 38.514 -0.004 RESID 125 (I): H 8.340 8.340 8.257 0.083 RESID 126 (S): HA 4.070 4.070 4.301 -0.231 RESID 126 (S): C 176.290 176.290 174.916 1.374 RESID 126 (S): CA 59.190 59.190 59.741 -0.551 RESID 126 (S): CB 63.200 63.200 63.695 -0.495 RESID 127 (L): N 127.030 127.030 124.167 2.863 RESID 127 (L): HA 3.940 3.940 4.367 -0.427 RESID 127 (L): C 176.660 176.660 178.241 -1.581 RESID 127 (L): CA 55.110 55.110 54.751 0.359 RESID 127 (L): CB 42.930 42.930 41.648 1.282 RESID 127 (L): H 8.790 8.790 8.385 0.405 RESID 128 (G): N 106.600 106.600 108.854 -2.254 RESID 128 (G): CA 48.530 48.530 47.636 0.894 RESID 128 (G): H 8.450 8.450 8.306 0.144 RESID 129 (A): HA 4.230 4.230 4.045 0.185 RESID 129 (A): C 180.410 180.410 179.231 1.179 RESID 129 (A): CA 54.920 54.920 54.580 0.340 RESID 129 (A): CB 19.130 19.130 18.315 0.815 RESID 130 (L): N 122.550 122.550 120.609 1.941 RESID 130 (L): HA 3.920 3.920 4.055 -0.135 RESID 130 (L): C 179.020 179.020 178.492 0.528 RESID 130 (L): CA 57.630 57.630 57.398 0.232 RESID 130 (L): CB 42.140 42.140 41.630 0.510 RESID 130 (L): H 8.040 8.040 7.441 0.599 RESID 131 (L): N 121.910 121.910 119.715 2.195 RESID 131 (L): HA 3.920 3.920 3.895 0.025 RESID 131 (L): C 177.910 177.910 178.222 -0.312 RESID 131 (L): CA 58.570 58.570 58.179 0.391 RESID 131 (L): CB 40.720 40.720 41.543 -0.823 RESID 131 (L): H 9.060 9.060 7.819 1.241 RESID 132 (S): N 115.530 115.530 115.016 0.514 RESID 132 (S): HA 3.970 3.970 4.062 -0.092 RESID 132 (S): C 177.140 177.140 176.632 0.508 RESID 132 (S): CA 62.340 62.340 62.066 0.274 RESID 132 (S): CB 62.370 62.370 62.826 -0.456 RESID 132 (S): H 8.730 8.730 8.139 0.591 RESID 133 (T): N 116.960 116.960 118.093 -1.133 RESID 133 (T): HA 3.860 3.860 4.075 -0.215 RESID 133 (T): C 175.670 175.670 176.817 -1.147 RESID 133 (T): CA 66.930 66.930 66.852 0.078 RESID 133 (T): CB 68.880 68.880 68.572 0.308 RESID 133 (T): H 7.750 7.750 7.784 -0.034 RESID 134 (T): N 118.830 118.830 118.944 -0.114 RESID 134 (T): HA 3.780 3.780 4.095 -0.315 RESID 134 (T): C 176.750 176.750 176.477 0.273 RESID 134 (T): CA 67.650 67.650 66.835 0.815 RESID 134 (T): CB 67.560 67.560 68.454 -0.895 RESID 134 (T): H 7.570 7.570 7.753 -0.183 RESID 135 (L): N 121.420 121.420 121.929 -0.509 RESID 135 (L): HA 4.490 4.490 3.925 0.566 RESID 135 (L): C 180.050 180.050 179.080 0.970 RESID 135 (L): CA 57.010 57.010 58.152 -1.142 RESID 135 (L): CB 40.610 40.610 41.459 -0.849 RESID 135 (L): H 8.650 8.650 8.290 0.360 RESID 136 (N): N 117.010 117.010 117.567 -0.557 RESID 136 (N): HA 4.540 4.540 4.443 0.097 RESID 136 (N): C 175.980 175.980 177.846 -1.866 RESID 136 (N): CA 54.770 54.770 55.865 -1.095 RESID 136 (N): CB 38.440 38.440 38.231 0.209 RESID 136 (N): H 7.360 7.360 7.794 -0.434 RESID 137 (L): N 116.940 116.940 120.439 -3.499 RESID 137 (L): HA 4.160 4.160 4.011 0.149 RESID 137 (L): CA 55.430 55.430 57.548 -2.119 RESID 137 (L): CB 41.570 41.570 41.659 -0.089 RESID 137 (L): H 7.810 7.810 7.577 0.233 RESID 138 (C): N 115.430 115.430 114.621 0.809 RESID 138 (C): HA 4.410 4.410 4.169 0.241 RESID 138 (C): CA 55.480 55.480 61.493 -6.013 RESID 138 (C): CB 41.200 41.200 26.587 14.613 RESID 138 (C): H 7.450 7.450 7.918 -0.468 RESID 139 (G): C 178.800 178.800 174.285 4.515 RESID 139 (G): CA 45.500 45.500 45.269 0.231 RESID 140 (K): N 119.830 119.830 121.787 -1.957 RESID 140 (K): HA 4.320 4.320 4.563 -0.243 RESID 140 (K): C 175.820 175.820 176.292 -0.472 RESID 140 (K): CA 55.680 55.680 55.621 0.059 RESID 140 (K): CB 32.800 32.800 33.502 -0.702 RESID 140 (K): H 7.760 7.760 7.782 -0.022 N HA C CA CB H RESID 28 (D): 0.706 ----- -0.133 -0.005 -0.321 -0.071 RESID 29 (L): 1.612 ----- 0.232 0.013 -0.200 -0.236 RESID 30 (G): 0.019 ----- ----- 0.244 ----- 0.078 RESID 44 (P): ----- ----- ----- 0.283 -0.131 ----- RESID 45 (A): -3.865 ----- ----- 0.987 ----- 0.333 RESID 49 (P): ----- 0.065 ----- -0.124 -0.127 ----- RESID 50 (V): 0.742 0.025 ----- 0.185 -0.192 -0.099 RESID 51 (P): ----- 0.061 ----- -0.287 -0.148 ----- RESID 52 (L): 3.499 0.211 ----- -0.862 0.755 0.161 RESID 53 (P): ----- -0.146 ----- 0.119 -0.297 ----- RESID 54 (S): 1.183 0.163 ----- -1.401 -0.540 0.054 RESID 55 (P): ----- 0.007 ----- 0.054 0.655 ----- RESID 57 (S): ----- 0.148 ----- -2.942 0.563 ----- RESID 58 (N): ----- 0.669 -1.702 -1.145 0.625 ----- RESID 59 (K): 3.056 0.445 1.110 -0.681 0.064 -0.118 RESID 60 (Q): 2.553 -0.198 0.127 0.725 -0.155 0.623 RESID 61 (D): 4.669 0.205 -0.239 0.481 -0.621 -0.066 RESID 62 (I): -4.568 0.223 -2.147 0.467 0.634 0.591 RESID 63 (S): -1.746 0.118 -0.370 0.022 1.180 0.530 RESID 64 (E): 1.300 -0.169 -0.661 -0.244 -0.496 -0.220 RESID 65 (A): -2.930 -0.015 0.232 -0.910 0.408 -0.566 RESID 66 (N): -3.317 0.603 -2.405 -0.003 1.396 0.516 RESID 67 (L): -3.068 0.398 -0.224 -1.715 2.388 -0.426 RESID 68 (A): 5.595 0.125 -0.548 0.267 -0.086 0.912 RESID 69 (Y): -0.257 0.170 -1.944 -2.029 -0.750 -1.083 RESID 70 (L): 1.923 0.131 -0.679 -1.700 -0.480 0.231 RESID 71 (W): 1.469 0.052 ----- -1.882 -0.242 0.440 RESID 72 (P): ----- 0.198 ----- 0.398 -1.678 ----- RESID 73 (L): 0.998 0.789 -1.542 -0.576 0.966 -1.338 RESID 74 (T): -4.596 0.046 0.371 -1.468 -1.178 0.486 RESID 75 (V): -5.276 0.610 -1.240 -2.777 0.106 -0.858 RESID 76 (D): -1.921 -0.123 -1.119 -1.517 0.403 -0.236 RESID 77 (H): -0.367 0.315 -2.355 0.547 -2.566 0.047 RESID 78 (G): -4.348 ----- -0.004 -0.019 ----- -0.347 RESID 79 (T): 2.807 0.184 -0.981 -0.265 1.280 -0.440 RESID 80 (I): -1.016 0.163 0.350 0.100 -0.924 0.295 RESID 81 (E): -5.319 -0.085 1.680 -0.288 -1.102 0.040 RESID 82 (C): -1.366 -0.241 -0.579 -4.867 16.702 -0.144 RESID 83 (L): 4.464 -0.165 ----- 0.662 -2.362 0.706 RESID 84 (P): ----- 0.115 ----- -1.938 0.228 ----- RESID 85 (S): 6.235 -0.511 -0.224 0.836 1.196 -0.477 RESID 86 (D): -1.389 -0.186 0.229 -0.742 -0.897 0.017 RESID 87 (N): 0.380 -0.497 ----- 0.464 -0.967 -0.551 RESID 88 (A): ----- -0.000 -1.631 0.264 0.416 ----- RESID 89 (V): -1.842 0.131 -0.810 -1.025 0.609 0.441 RESID 90 (F): -3.194 0.043 -0.892 0.241 1.266 0.082 RESID 91 (V): 1.198 -0.213 1.908 0.295 -1.949 0.366 RESID 92 (A): 0.301 -0.255 ----- 2.079 -1.401 0.242 RESID 93 (P): ----- 0.066 ----- 0.375 0.326 ----- RESID 94 (D): -1.736 -0.049 -0.505 -0.465 -0.294 0.079 RESID 95 (G): 0.812 ----- 0.097 -0.565 ----- 0.329 RESID 96 (T): 1.753 -0.671 -0.692 2.664 -1.747 -0.329 RESID 97 (T): 1.207 -0.159 -0.653 0.416 -1.087 -0.554 RESID 98 (Y): -2.536 -0.294 4.255 0.356 0.656 0.198 RESID 99 (A): -1.524 -0.531 1.843 1.141 2.226 0.189 RESID 100 (L): -5.015 0.217 -2.575 -2.323 1.910 0.665 RESID 101 (N): -2.989 0.117 ----- -1.359 1.235 -0.051 RESID 102 (D): ----- -0.187 0.456 -0.974 -0.580 ----- RESID 103 (R): -0.612 -0.302 0.173 0.303 -0.371 -0.090 RESID 104 (A): -2.129 0.119 0.056 -0.534 1.314 -0.913 RESID 105 (E): 1.838 0.636 2.034 -0.206 -0.090 -0.035 RESID 106 (K): 1.221 -0.073 -0.145 -0.251 -0.709 0.415 RESID 107 (A): 0.850 -0.044 -0.374 0.090 -0.252 -0.257 RESID 108 (G): -1.559 ----- -0.191 -0.415 ----- -0.259 RESID 109 (H): 1.647 -0.133 ----- -0.122 -1.179 -0.126 RESID 111 (P): ----- -0.101 ----- 0.511 -0.174 ----- RESID 112 (I): -0.782 0.513 -4.662 -2.104 3.157 -0.722 RESID 113 (T): -2.249 -0.949 ----- -0.997 -0.732 -1.412 RESID 114 (P): ----- 0.013 ----- 0.996 0.566 ----- RESID 115 (I): 25.021 0.185 -0.067 0.135 0.253 -0.076 RESID 116 (R): -1.254 -0.175 -0.727 1.831 0.412 -0.253 RESID 117 (A): -2.282 -0.215 0.421 -0.229 -0.474 -0.288 RESID 118 (K): -2.503 0.557 1.594 1.051 1.037 0.197 RESID 119 (G): -1.449 ----- ----- -0.427 ----- 0.316 RESID 124 (Y): ----- 0.183 1.567 1.058 -2.147 ----- RESID 125 (I): 0.295 -0.285 ----- 0.101 -0.004 0.083 RESID 126 (S): ----- -0.231 1.374 -0.551 -0.495 ----- RESID 127 (L): 2.863 -0.427 -1.581 0.359 1.282 0.405 RESID 128 (G): -2.254 ----- ----- 0.894 ----- 0.144 RESID 129 (A): ----- 0.185 1.179 0.340 0.815 ----- RESID 130 (L): 1.941 -0.135 0.528 0.232 0.510 0.599 RESID 131 (L): 2.195 0.025 -0.312 0.391 -0.823 1.241 RESID 132 (S): 0.514 -0.092 0.508 0.274 -0.456 0.591 RESID 133 (T): -1.133 -0.215 -1.147 0.078 0.308 -0.034 RESID 134 (T): -0.114 -0.315 0.273 0.815 -0.895 -0.183 RESID 135 (L): -0.509 0.566 0.970 -1.142 -0.849 0.360 RESID 136 (N): -0.557 0.097 -1.866 -1.095 0.209 -0.434 RESID 137 (L): -3.499 0.149 ----- -2.119 -0.089 0.233 RESID 138 (C): 0.809 0.241 ----- -6.013 14.613 -0.468 RESID 139 (G): ----- ----- 4.515 0.231 ----- ----- RESID 140 (K): -1.957 -0.243 -0.472 0.059 -0.702 -0.022 DATA CS_STAT_INFO N RMS: 3.889 ppm Count: 73 Average Difference: 0.019 +/- 3.915 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 90 Average Difference: -0.027 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 63 Average Difference: 0.164 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 92 Average Difference: 0.304 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 2.628 ppm Count: 84 Average Difference: -0.339 +/- 2.622 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 73 Average Difference: 0.008 +/- 0.487 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.321 0.909 RESID 27 (P): CB 32.050 32.050 32.225 -0.175 RESID 28 (D): N 120.030 120.030 119.607 0.423 RESID 28 (D): C 176.130 176.130 176.247 -0.117 RESID 28 (D): CA 54.170 54.170 54.005 0.165 RESID 28 (D): CB 40.860 40.860 41.326 -0.466 RESID 28 (D): H 8.260 8.260 8.301 -0.041 RESID 29 (L): N 123.030 123.030 121.895 1.135 RESID 29 (L): C 177.870 177.870 177.693 0.177 RESID 29 (L): CA 55.160 55.160 54.568 0.592 RESID 29 (L): CB 42.270 42.270 42.544 -0.274 RESID 29 (L): H 8.120 8.120 8.139 -0.019 RESID 30 (G): N 109.350 109.350 109.748 -0.398 RESID 30 (G): CA 45.340 45.340 45.341 -0.001 RESID 30 (G): H 8.410 8.410 8.500 -0.090 RESID 44 (P): CA 63.590 63.590 62.802 0.788 RESID 44 (P): CB 31.990 31.990 32.395 -0.405 RESID 45 (A): N 122.140 122.140 119.245 2.895 RESID 45 (A): CA 52.670 52.670 51.090 1.580 RESID 45 (A): H 8.350 8.350 7.997 0.353 RESID 49 (P): HA 4.300 4.300 4.265 0.035 RESID 49 (P): CA 62.950 62.950 62.957 -0.007 RESID 49 (P): CB 31.990 31.990 32.117 -0.127 RESID 50 (V): N 124.190 124.190 122.992 1.198 RESID 50 (V): HA 4.320 4.320 4.209 0.111 RESID 50 (V): CA 59.850 59.850 60.404 -0.554 RESID 50 (V): CB 32.480 32.480 31.889 0.591 RESID 50 (V): H 8.070 8.070 8.249 -0.179 RESID 51 (P): HA 4.350 4.350 4.256 0.094 RESID 51 (P): CA 62.930 62.930 63.016 -0.086 RESID 51 (P): CB 31.980 31.980 32.163 -0.183 RESID 52 (L): N 124.500 124.500 121.319 3.181 RESID 52 (L): HA 4.490 4.490 4.273 0.217 RESID 52 (L): CA 52.890 52.890 53.811 -0.921 RESID 52 (L): CB 42.190 42.190 41.800 0.390 RESID 52 (L): H 8.360 8.360 8.205 0.155 RESID 53 (P): HA 4.410 4.410 4.572 -0.162 RESID 53 (P): CA 62.330 62.330 62.231 0.099 RESID 53 (P): CB 31.990 31.990 32.373 -0.383 RESID 54 (S): N 117.380 117.380 116.583 0.797 RESID 54 (S): HA 4.600 4.600 4.419 0.181 RESID 54 (S): CA 56.710 56.710 58.105 -1.395 RESID 54 (S): CB 62.500 62.500 63.064 -0.564 RESID 54 (S): H 8.400 8.400 8.360 0.040 RESID 55 (P): HA 4.550 4.550 4.528 0.022 RESID 55 (P): CA 62.540 62.540 62.512 0.028 RESID 55 (P): CB 32.620 32.620 32.238 0.382 RESID 57 (S): HA 4.420 4.420 4.230 0.190 RESID 57 (S): CA 57.580 57.580 60.215 -2.635 RESID 57 (S): CB 63.780 63.780 63.445 0.335 RESID 58 (N): HA 4.990 4.990 4.341 0.649 RESID 58 (N): C 172.230 172.230 173.776 -1.546 RESID 58 (N): CA 53.670 53.670 54.987 -1.317 RESID 58 (N): CB 37.850 37.850 38.107 -0.257 RESID 59 (K): N 117.660 117.660 115.088 2.572 RESID 59 (K): HA 5.360 5.360 4.926 0.434 RESID 59 (K): C 175.120 175.120 173.992 1.128 RESID 59 (K): CA 54.860 54.860 55.382 -0.522 RESID 59 (K): CB 36.450 36.450 36.372 0.078 RESID 59 (K): H 7.640 7.640 7.718 -0.078 RESID 60 (Q): N 120.680 120.680 117.895 2.785 RESID 60 (Q): HA 4.490 4.490 4.673 -0.183 RESID 60 (Q): C 173.640 173.640 173.465 0.175 RESID 60 (Q): CA 55.480 55.480 54.708 0.772 RESID 60 (Q): CB 33.990 33.990 34.203 -0.213 RESID 60 (Q): H 8.930 8.930 8.293 0.637 RESID 61 (D): N 126.170 126.170 121.505 4.665 RESID 61 (D): HA 5.050 5.050 4.824 0.226 RESID 61 (D): C 175.000 175.000 175.263 -0.263 RESID 61 (D): CA 54.880 54.880 54.524 0.356 RESID 61 (D): CB 40.770 40.770 41.334 -0.564 RESID 61 (D): H 8.540 8.540 8.609 -0.069 RESID 62 (I): N 121.100 121.100 125.599 -4.499 RESID 62 (I): HA 4.780 4.780 4.524 0.256 RESID 62 (I): C 171.480 171.480 173.671 -2.191 RESID 62 (I): CA 60.090 60.090 59.183 0.907 RESID 62 (I): CB 43.140 43.140 42.261 0.879 RESID 62 (I): H 8.970 8.970 8.493 0.477 RESID 63 (S): N 119.430 119.430 121.612 -2.182 RESID 63 (S): HA 4.680 4.680 4.544 0.136 RESID 63 (S): C 174.030 174.030 174.543 -0.513 RESID 63 (S): CA 56.550 56.550 56.848 -0.298 RESID 63 (S): CB 67.320 67.320 66.133 1.187 RESID 63 (S): H 8.520 8.520 8.006 0.514 RESID 64 (E): N 121.250 121.250 120.054 1.196 RESID 64 (E): HA 2.770 2.770 2.948 -0.178 RESID 64 (E): C 177.190 177.190 177.935 -0.745 RESID 64 (E): CA 58.590 58.590 58.946 -0.356 RESID 64 (E): CB 28.140 28.140 28.599 -0.459 RESID 64 (E): H 7.400 7.400 7.685 -0.285 RESID 65 (A): N 119.250 119.250 122.241 -2.991 RESID 65 (A): HA 3.860 3.860 3.929 -0.069 RESID 65 (A): C 179.630 179.630 179.520 0.110 RESID 65 (A): CA 53.810 53.810 54.767 -0.957 RESID 65 (A): CB 18.400 18.400 18.004 0.396 RESID 65 (A): H 7.700 7.700 8.307 -0.607 RESID 66 (N): N 112.360 112.360 116.354 -3.994 RESID 66 (N): HA 5.030 5.030 4.466 0.564 RESID 66 (N): C 174.580 174.580 177.408 -2.828 RESID 66 (N): CA 55.550 55.550 55.701 -0.151 RESID 66 (N): CB 39.930 39.930 38.468 1.462 RESID 66 (N): H 7.960 7.960 7.474 0.486 RESID 67 (L): N 115.390 115.390 118.669 -3.279 RESID 67 (L): HA 4.650 4.650 4.213 0.437 RESID 67 (L): C 176.500 176.500 177.041 -0.541 RESID 67 (L): CA 54.350 54.350 56.245 -1.895 RESID 67 (L): CB 44.670 44.670 42.090 2.580 RESID 67 (L): H 7.050 7.050 7.593 -0.543 RESID 68 (A): N 125.680 125.680 120.724 4.956 RESID 68 (A): HA 3.890 3.890 3.892 -0.002 RESID 68 (A): C 177.480 177.480 178.064 -0.584 RESID 68 (A): CA 53.550 53.550 53.645 -0.095 RESID 68 (A): CB 17.150 17.150 17.190 -0.040 RESID 68 (A): H 8.880 8.880 8.074 0.806 RESID 69 (Y): N 119.780 119.780 122.192 -2.412 RESID 69 (Y): HA 4.490 4.490 4.286 0.204 RESID 69 (Y): C 175.340 175.340 176.766 -1.426 RESID 69 (Y): CA 58.640 58.640 60.845 -2.205 RESID 69 (Y): CB 37.280 37.280 38.342 -1.062 RESID 69 (Y): H 7.420 7.420 8.668 -1.248 RESID 70 (L): N 118.820 118.820 117.268 1.552 RESID 70 (L): HA 4.290 4.290 4.123 0.167 RESID 70 (L): C 176.770 176.770 177.658 -0.888 RESID 70 (L): CA 53.880 53.880 56.348 -2.468 RESID 70 (L): CB 41.300 41.300 41.521 -0.221 RESID 70 (L): H 7.690 7.690 7.574 0.116 RESID 71 (W): N 124.110 124.110 122.392 1.718 RESID 71 (W): HA 4.590 4.590 4.483 0.107 RESID 71 (W): CA 54.150 54.150 56.201 -2.051 RESID 71 (W): CB 30.210 30.210 30.213 -0.003 RESID 71 (W): H 8.130 8.130 7.659 0.471 RESID 72 (P): HA 4.580 4.580 4.281 0.299 RESID 72 (P): CA 63.590 63.590 63.105 0.485 RESID 72 (P): CB 31.060 31.060 32.718 -1.658 RESID 73 (L): N 118.760 118.760 117.637 1.123 RESID 73 (L): HA 5.400 5.400 4.570 0.830 RESID 73 (L): C 176.620 176.620 178.219 -1.599 RESID 73 (L): CA 53.050 53.050 53.531 -0.481 RESID 73 (L): CB 44.260 44.260 42.852 1.408 RESID 73 (L): H 5.190 5.190 6.547 -1.357 RESID 74 (T): N 110.120 110.120 114.682 -4.562 RESID 74 (T): HA 4.250 4.250 4.173 0.077 RESID 74 (T): C 176.080 176.080 175.622 0.458 RESID 74 (T): CA 62.690 62.690 64.148 -1.458 RESID 74 (T): CB 67.930 67.930 69.188 -1.258 RESID 74 (T): H 9.010 9.010 8.560 0.450 RESID 75 (V): N 113.030 113.030 119.590 -6.560 RESID 75 (V): HA 4.810 4.810 4.176 0.634 RESID 75 (V): C 176.010 176.010 177.192 -1.182 RESID 75 (V): CA 59.100 59.100 61.637 -2.537 RESID 75 (V): CB 33.220 33.220 32.724 0.496 RESID 75 (V): H 6.660 6.660 7.715 -1.055 RESID 76 (D): N 119.590 119.590 121.688 -2.098 RESID 76 (D): HA 4.490 4.490 4.634 -0.144 RESID 76 (D): C 175.060 175.060 176.282 -1.222 RESID 76 (D): CA 55.110 55.110 56.636 -1.526 RESID 76 (D): CB 41.300 41.300 40.917 0.383 RESID 76 (D): H 8.770 8.770 9.006 -0.236 RESID 77 (H): N 113.300 113.300 113.716 -0.416 RESID 77 (H): HA 5.090 5.090 4.758 0.332 RESID 77 (H): C 171.370 171.370 173.746 -2.376 RESID 77 (H): CA 55.590 55.590 55.014 0.576 RESID 77 (H): CB 30.190 30.190 32.791 -2.601 RESID 77 (H): H 7.650 7.650 7.604 0.046 RESID 78 (G): N 101.350 101.350 105.291 -3.941 RESID 78 (G): C 172.110 172.110 172.402 -0.292 RESID 78 (G): CA 45.810 45.810 45.816 -0.006 RESID 78 (G): H 8.450 8.450 8.779 -0.329 RESID 79 (T): N 120.230 120.230 117.001 3.229 RESID 79 (T): HA 5.110 5.110 4.942 0.168 RESID 79 (T): C 172.920 172.920 173.832 -0.912 RESID 79 (T): CA 61.480 61.480 62.028 -0.548 RESID 79 (T): CB 72.130 72.130 70.776 1.354 RESID 79 (T): H 8.080 8.080 8.482 -0.402 RESID 80 (I): N 119.620 119.620 119.955 -0.335 RESID 80 (I): HA 5.140 5.140 4.968 0.172 RESID 80 (I): C 174.340 174.340 174.021 0.319 RESID 80 (I): CA 59.350 59.350 59.240 0.110 RESID 80 (I): CB 39.550 39.550 40.719 -1.169 RESID 80 (I): H 8.970 8.970 8.734 0.236 RESID 81 (E): N 119.960 119.960 125.106 -5.146 RESID 81 (E): HA 5.000 5.000 5.082 -0.082 RESID 81 (E): C 176.130 176.130 174.435 1.695 RESID 81 (E): CA 54.560 54.560 54.850 -0.290 RESID 81 (E): CB 33.390 33.390 34.480 -1.090 RESID 81 (E): H 8.350 8.350 8.319 0.031 RESID 82 (C): N 123.110 123.110 124.418 -1.308 RESID 82 (C): HA 4.930 4.930 5.139 -0.209 RESID 82 (C): C 174.430 174.430 175.024 -0.594 RESID 82 (C): CA 54.240 54.240 59.091 -4.851 RESID 82 (C): CB 43.720 43.720 27.046 16.674 RESID 82 (C): H 8.220 8.220 8.357 -0.137 RESID 83 (L): N 131.660 131.660 127.437 4.223 RESID 83 (L): HA 4.530 4.530 4.672 -0.142 RESID 83 (L): CA 53.900 53.900 53.134 0.766 RESID 83 (L): CB 40.200 40.200 42.417 -2.217 RESID 83 (L): H 8.910 8.910 8.314 0.596 RESID 84 (P): HA 4.370 4.370 4.242 0.128 RESID 84 (P): CA 63.190 63.190 64.936 -1.746 RESID 84 (P): CB 31.930 31.930 31.622 0.308 RESID 85 (S): N 117.620 117.620 113.319 4.301 RESID 85 (S): HA 3.870 3.870 4.441 -0.571 RESID 85 (S): C 174.350 174.350 174.574 -0.224 RESID 85 (S): CA 58.970 58.970 58.032 0.938 RESID 85 (S): CB 63.820 63.820 62.671 1.149 RESID 85 (S): H 7.660 7.660 8.177 -0.517 RESID 86 (D): N 117.590 117.590 118.266 -0.676 RESID 86 (D): HA 4.140 4.140 4.326 -0.186 RESID 86 (D): C 174.480 174.480 174.215 0.265 RESID 86 (D): CA 54.980 54.980 55.674 -0.694 RESID 86 (D): CB 37.850 37.850 38.622 -0.772 RESID 86 (D): H 8.490 8.490 8.145 0.345 RESID 87 (N): N 117.160 117.160 117.264 -0.104 RESID 87 (N): HA 4.530 4.530 5.041 -0.511 RESID 87 (N): CA 52.480 52.480 52.068 0.412 RESID 87 (N): CB 40.040 40.040 40.843 -0.803 RESID 87 (N): H 7.260 7.260 7.642 -0.382 RESID 88 (A): HA 4.730 4.730 4.787 -0.057 RESID 88 (A): C 174.620 174.620 176.280 -1.660 RESID 88 (A): CA 51.230 51.230 50.790 0.440 RESID 88 (A): CB 20.540 20.540 20.174 0.366 RESID 89 (V): N 116.580 116.580 117.027 -0.447 RESID 89 (V): HA 5.100 5.100 5.065 0.035 RESID 89 (V): C 172.750 172.750 173.568 -0.818 RESID 89 (V): CA 58.980 58.980 59.468 -0.488 RESID 89 (V): CB 36.220 36.220 35.522 0.699 RESID 89 (V): H 8.740 8.740 8.307 0.433 RESID 90 (F): N 120.300 120.300 123.978 -3.678 RESID 90 (F): HA 5.150 5.150 5.104 0.046 RESID 90 (F): C 172.910 172.910 173.594 -0.684 RESID 90 (F): CA 55.800 55.800 55.625 0.175 RESID 90 (F): CB 43.650 43.650 42.477 1.173 RESID 90 (F): H 8.950 8.950 9.073 -0.123 RESID 91 (V): N 129.020 129.020 128.075 0.945 RESID 91 (V): HA 4.460 4.460 4.706 -0.246 RESID 91 (V): C 175.910 175.910 174.141 1.769 RESID 91 (V): CA 60.780 60.780 59.524 1.256 RESID 91 (V): CB 32.020 32.020 33.348 -1.328 RESID 91 (V): H 9.090 9.090 8.667 0.423 RESID 92 (A): N 129.760 129.760 130.012 -0.252 RESID 92 (A): HA 4.500 4.500 4.749 -0.249 RESID 92 (A): CA 50.850 50.850 48.708 2.142 RESID 92 (A): CB 18.050 18.050 19.628 -1.579 RESID 92 (A): H 8.680 8.680 8.473 0.207 RESID 93 (P): HA 4.160 4.160 4.095 0.065 RESID 93 (P): CA 65.400 65.400 65.038 0.362 RESID 93 (P): CB 31.940 31.940 31.623 0.317 RESID 94 (D): N 113.220 113.220 114.911 -1.691 RESID 94 (D): HA 4.420 4.420 4.472 -0.052 RESID 94 (D): C 176.980 176.980 177.478 -0.498 RESID 94 (D): CA 53.530 53.530 53.970 -0.440 RESID 94 (D): CB 39.580 39.580 39.863 -0.283 RESID 94 (D): H 7.890 7.890 7.806 0.084 RESID 95 (G): N 109.120 109.120 108.312 0.808 RESID 95 (G): C 174.440 174.440 174.353 0.087 RESID 95 (G): CA 44.560 44.560 45.146 -0.586 RESID 95 (G): H 8.500 8.500 8.171 0.329 RESID 96 (T): N 120.350 120.350 118.611 1.739 RESID 96 (T): HA 3.780 3.780 4.450 -0.670 RESID 96 (T): C 172.590 172.590 173.287 -0.697 RESID 96 (T): CA 64.660 64.660 61.989 2.671 RESID 96 (T): CB 68.330 68.330 70.052 -1.722 RESID 96 (T): H 8.100 8.100 8.454 -0.354 RESID 97 (T): N 122.660 122.660 121.568 1.092 RESID 97 (T): HA 4.590 4.590 4.739 -0.149 RESID 97 (T): C 173.000 173.000 173.754 -0.754 RESID 97 (T): CA 62.700 62.700 62.342 0.358 RESID 97 (T): CB 68.840 68.840 69.904 -1.064 RESID 97 (T): H 7.850 7.850 8.442 -0.592 RESID 98 (Y): N 122.890 122.890 125.889 -2.999 RESID 98 (Y): HA 4.940 4.940 5.286 -0.346 RESID 98 (Y): C 178.970 178.970 174.692 4.278 RESID 98 (Y): CA 56.510 56.510 56.142 0.368 RESID 98 (Y): CB 42.950 42.950 42.074 0.876 RESID 98 (Y): H 9.460 9.460 9.301 0.159 RESID 99 (A): N 121.760 121.760 123.839 -2.079 RESID 99 (A): HA 4.110 4.110 4.621 -0.511 RESID 99 (A): C 178.010 178.010 176.578 1.432 RESID 99 (A): CA 52.270 52.270 51.157 1.113 RESID 99 (A): CB 22.050 22.050 19.613 2.437 RESID 99 (A): H 9.110 9.110 8.895 0.215 RESID 100 (L): N 119.330 119.330 124.897 -5.567 RESID 100 (L): HA 4.470 4.470 4.224 0.246 RESID 100 (L): C 174.720 174.720 177.323 -2.603 RESID 100 (L): CA 54.140 54.140 56.604 -2.464 RESID 100 (L): CB 44.630 44.630 42.643 1.987 RESID 100 (L): H 8.950 8.950 8.298 0.652 RESID 101 (N): N 112.600 112.600 116.018 -3.418 RESID 101 (N): HA 4.920 4.920 4.827 0.093 RESID 101 (N): CA 49.930 49.930 51.384 -1.454 RESID 101 (N): CB 40.600 40.600 39.600 1.000 RESID 101 (N): H 7.550 7.550 7.547 0.003 RESID 102 (D): HA 4.190 4.190 4.335 -0.145 RESID 102 (D): C 178.770 178.770 178.054 0.716 RESID 102 (D): CA 56.880 56.880 57.461 -0.581 RESID 102 (D): CB 39.980 39.980 40.791 -0.811 RESID 103 (R): N 119.370 119.370 120.414 -1.044 RESID 103 (R): HA 3.830 3.830 4.085 -0.255 RESID 103 (R): C 178.550 178.550 178.370 0.180 RESID 103 (R): CA 59.380 59.380 58.924 0.456 RESID 103 (R): CB 29.500 29.500 29.911 -0.411 RESID 103 (R): H 7.970 7.970 7.859 0.111 RESID 104 (A): N 120.110 120.110 122.185 -2.075 RESID 104 (A): HA 4.210 4.210 4.071 0.139 RESID 104 (A): C 179.510 179.510 179.430 0.080 RESID 104 (A): CA 54.750 54.750 55.252 -0.502 RESID 104 (A): CB 19.670 19.670 18.336 1.334 RESID 104 (A): H 7.610 7.610 8.514 -0.904 RESID 105 (E): N 120.460 120.460 118.635 1.825 RESID 105 (E): HA 4.710 4.710 4.273 0.437 RESID 105 (E): C 181.710 181.710 179.732 1.978 RESID 105 (E): CA 58.680 58.680 58.658 0.021 RESID 105 (E): CB 29.490 29.490 29.596 -0.106 RESID 105 (E): H 7.750 7.750 7.812 -0.062 RESID 106 (K): N 121.980 121.980 120.756 1.224 RESID 106 (K): HA 4.020 4.020 4.090 -0.070 RESID 106 (K): C 177.890 177.890 178.012 -0.122 RESID 106 (K): CA 58.470 58.470 58.428 0.042 RESID 106 (K): CB 31.730 31.730 32.216 -0.486 RESID 106 (K): H 8.380 8.380 7.985 0.395 RESID 107 (A): N 119.850 119.850 118.861 0.989 RESID 107 (A): HA 4.260 4.260 4.354 -0.094 RESID 107 (A): C 177.210 177.210 177.723 -0.513 RESID 107 (A): CA 52.270 52.270 52.109 0.161 RESID 107 (A): CB 18.740 18.740 18.913 -0.173 RESID 107 (A): H 7.400 7.400 7.641 -0.241 RESID 108 (G): N 104.560 104.560 106.079 -1.519 RESID 108 (G): C 174.300 174.300 174.475 -0.175 RESID 108 (G): CA 44.610 44.610 45.024 -0.414 RESID 108 (G): H 7.560 7.560 7.845 -0.285 RESID 109 (H): N 122.550 122.550 120.785 1.765 RESID 109 (H): HA 4.770 4.770 4.904 -0.134 RESID 109 (H): CA 54.580 54.580 54.830 -0.250 RESID 109 (H): CB 29.590 29.590 30.896 -1.306 RESID 109 (H): H 7.590 7.590 7.734 -0.144 RESID 111 (P): HA 4.560 4.560 4.692 -0.132 RESID 111 (P): CA 62.730 62.730 62.093 0.638 RESID 111 (P): CB 32.800 32.800 33.107 -0.307 RESID 112 (I): N 119.770 119.770 119.659 0.111 RESID 112 (I): HA 3.860 3.860 3.365 0.495 RESID 112 (I): C 172.800 172.800 177.421 -4.621 RESID 112 (I): CA 61.190 61.190 63.175 -1.985 RESID 112 (I): CB 40.440 40.440 37.227 3.213 RESID 112 (I): H 7.890 7.890 8.556 -0.666 RESID 113 (T): N 113.610 113.610 116.372 -2.762 RESID 113 (T): HA 3.010 3.010 3.961 -0.951 RESID 113 (T): CA 66.860 66.860 67.935 -1.075 RESID 113 (T): CB 66.920 66.920 67.317 -0.397 RESID 113 (T): H 7.070 7.070 8.535 -1.465 RESID 114 (P): HA 4.340 4.340 4.326 0.014 RESID 114 (P): CA 66.080 66.080 65.140 0.940 RESID 114 (P): CB 32.080 32.080 31.469 0.611 RESID 115 (I): N 134.770 134.770 109.946 24.824 RESID 115 (I): HA 4.610 4.610 4.431 0.179 RESID 115 (I): C 174.800 174.800 174.757 0.043 RESID 115 (I): CA 60.000 60.000 59.768 0.232 RESID 115 (I): CB 37.860 37.860 37.616 0.244 RESID 115 (I): H 7.510 7.510 7.521 -0.011 RESID 116 (R): N 120.890 120.890 122.244 -1.354 RESID 116 (R): HA 3.970 3.970 4.146 -0.176 RESID 116 (R): C 174.910 174.910 175.630 -0.720 RESID 116 (R): CA 57.780 57.780 55.880 1.899 RESID 116 (R): CB 31.870 31.870 31.433 0.437 RESID 116 (R): H 7.280 7.280 7.544 -0.264 RESID 117 (A): N 125.400 125.400 128.132 -2.732 RESID 117 (A): HA 4.230 4.230 4.396 -0.166 RESID 117 (A): C 176.290 176.290 175.889 0.401 RESID 117 (A): CA 50.780 50.780 51.062 -0.282 RESID 117 (A): CB 20.290 20.290 20.513 -0.223 RESID 117 (A): H 8.150 8.150 8.408 -0.258 RESID 118 (K): N 119.890 119.890 122.540 -2.650 RESID 118 (K): HA 4.590 4.590 3.873 0.717 RESID 118 (K): C 177.400 177.400 175.828 1.572 RESID 118 (K): CA 55.670 55.670 54.506 1.164 RESID 118 (K): CB 34.510 34.510 33.010 1.500 RESID 118 (K): H 8.360 8.360 8.170 0.190 RESID 119 (G): N 108.630 108.630 111.655 -3.025 RESID 119 (G): CA 43.610 43.610 43.180 0.430 RESID 119 (G): H 8.320 8.320 7.835 0.485 RESID 124 (Y): HA 4.900 4.900 4.710 0.190 RESID 124 (Y): C 177.430 177.430 176.279 1.151 RESID 124 (Y): CA 57.970 57.970 57.098 0.872 RESID 124 (Y): CB 38.650 38.650 40.751 -2.100 RESID 125 (I): N 123.670 123.670 122.544 1.126 RESID 125 (I): HA 3.840 3.840 4.150 -0.310 RESID 125 (I): CA 61.730 61.730 61.417 0.313 RESID 125 (I): CB 38.510 38.510 38.493 0.017 RESID 125 (I): H 8.340 8.340 8.275 0.065 RESID 126 (S): HA 4.070 4.070 4.280 -0.210 RESID 126 (S): C 176.290 176.290 174.771 1.519 RESID 126 (S): CA 59.190 59.190 59.598 -0.408 RESID 126 (S): CB 63.200 63.200 63.611 -0.411 RESID 127 (L): N 127.030 127.030 124.097 2.933 RESID 127 (L): HA 3.940 3.940 4.307 -0.367 RESID 127 (L): C 176.660 176.660 178.322 -1.662 RESID 127 (L): CA 55.110 55.110 54.664 0.446 RESID 127 (L): CB 42.930 42.930 41.781 1.149 RESID 127 (L): H 8.790 8.790 8.294 0.496 RESID 128 (G): N 106.600 106.600 108.835 -2.235 RESID 128 (G): CA 48.530 48.530 47.626 0.904 RESID 128 (G): H 8.450 8.450 8.307 0.143 RESID 129 (A): HA 4.230 4.230 4.116 0.114 RESID 129 (A): C 180.410 180.410 179.398 1.012 RESID 129 (A): CA 54.920 54.920 54.615 0.305 RESID 129 (A): CB 19.130 19.130 18.272 0.858 RESID 130 (L): N 122.550 122.550 120.610 1.940 RESID 130 (L): HA 3.920 3.920 4.045 -0.125 RESID 130 (L): C 179.020 179.020 178.494 0.526 RESID 130 (L): CA 57.630 57.630 57.372 0.258 RESID 130 (L): CB 42.140 42.140 41.616 0.524 RESID 130 (L): H 8.040 8.040 7.438 0.602 RESID 131 (L): N 121.910 121.910 119.551 2.359 RESID 131 (L): HA 3.920 3.920 3.889 0.031 RESID 131 (L): C 177.910 177.910 178.249 -0.339 RESID 131 (L): CA 58.570 58.570 58.121 0.449 RESID 131 (L): CB 40.720 40.720 41.387 -0.667 RESID 131 (L): H 9.060 9.060 7.772 1.288 RESID 132 (S): N 115.530 115.530 113.845 1.685 RESID 132 (S): HA 3.970 3.970 4.067 -0.097 RESID 132 (S): C 177.140 177.140 176.747 0.393 RESID 132 (S): CA 62.340 62.340 62.197 0.143 RESID 132 (S): CB 62.370 62.370 62.821 -0.451 RESID 132 (S): H 8.730 8.730 8.125 0.605 RESID 133 (T): N 116.960 116.960 118.433 -1.473 RESID 133 (T): HA 3.860 3.860 4.047 -0.187 RESID 133 (T): C 175.670 175.670 176.539 -0.869 RESID 133 (T): CA 66.930 66.930 67.197 -0.267 RESID 133 (T): CB 68.880 68.880 68.623 0.257 RESID 133 (T): H 7.750 7.750 7.867 -0.117 RESID 134 (T): N 118.830 118.830 119.221 -0.391 RESID 134 (T): HA 3.780 3.780 4.063 -0.283 RESID 134 (T): C 176.750 176.750 176.234 0.516 RESID 134 (T): CA 67.650 67.650 67.362 0.288 RESID 134 (T): CB 67.560 67.560 68.443 -0.883 RESID 134 (T): H 7.570 7.570 7.664 -0.094 RESID 135 (L): N 121.420 121.420 121.716 -0.296 RESID 135 (L): HA 4.490 4.490 3.933 0.557 RESID 135 (L): C 180.050 180.050 178.892 1.158 RESID 135 (L): CA 57.010 57.010 58.192 -1.182 RESID 135 (L): CB 40.610 40.610 41.392 -0.782 RESID 135 (L): H 8.650 8.650 8.257 0.393 RESID 136 (N): N 117.010 117.010 117.450 -0.440 RESID 136 (N): HA 4.540 4.540 4.440 0.100 RESID 136 (N): C 175.980 175.980 177.605 -1.625 RESID 136 (N): CA 54.770 54.770 56.069 -1.300 RESID 136 (N): CB 38.440 38.440 38.689 -0.249 RESID 136 (N): H 7.360 7.360 7.800 -0.440 RESID 137 (L): N 116.940 116.940 119.300 -2.360 RESID 137 (L): HA 4.160 4.160 3.989 0.171 RESID 137 (L): CA 55.430 55.430 57.519 -2.089 RESID 137 (L): CB 41.570 41.570 41.794 -0.224 RESID 137 (L): H 7.810 7.810 7.555 0.255 RESID 138 (C): N 115.430 115.430 114.508 0.922 RESID 138 (C): HA 4.410 4.410 4.260 0.150 RESID 138 (C): CA 55.480 55.480 60.573 -5.093 RESID 138 (C): CB 41.200 41.200 26.594 14.606 RESID 138 (C): H 7.450 7.450 7.832 -0.382 RESID 139 (G): C 178.800 178.800 174.260 4.540 RESID 139 (G): CA 45.500 45.500 45.111 0.389 RESID 140 (K): N 119.830 119.830 121.873 -2.043 RESID 140 (K): HA 4.320 4.320 4.764 -0.444 RESID 140 (K): C 175.820 175.820 175.702 0.118 RESID 140 (K): CA 55.680 55.680 54.909 0.771 RESID 140 (K): CB 32.800 32.800 33.547 -0.747 RESID 140 (K): H 7.760 7.760 7.604 0.156 N HA C CA CB H RESID 28 (D): 0.423 ----- -0.117 0.165 -0.466 -0.041 RESID 29 (L): 1.135 ----- 0.177 0.592 -0.274 -0.019 RESID 30 (G): -0.398 ----- ----- -0.001 ----- -0.090 RESID 44 (P): ----- ----- ----- 0.788 -0.405 ----- RESID 45 (A): 2.895 ----- ----- 1.580 ----- 0.353 RESID 49 (P): ----- 0.035 ----- -0.007 -0.127 ----- RESID 50 (V): 1.198 0.111 ----- -0.554 0.591 -0.179 RESID 51 (P): ----- 0.094 ----- -0.086 -0.183 ----- RESID 52 (L): 3.181 0.217 ----- -0.921 0.390 0.155 RESID 53 (P): ----- -0.162 ----- 0.099 -0.383 ----- RESID 54 (S): 0.797 0.181 ----- -1.395 -0.564 0.040 RESID 55 (P): ----- 0.022 ----- 0.028 0.382 ----- RESID 57 (S): ----- 0.190 ----- -2.635 0.335 ----- RESID 58 (N): ----- 0.649 -1.546 -1.317 -0.257 ----- RESID 59 (K): 2.572 0.434 1.128 -0.522 0.078 -0.078 RESID 60 (Q): 2.785 -0.183 0.175 0.772 -0.213 0.637 RESID 61 (D): 4.665 0.226 -0.263 0.356 -0.564 -0.069 RESID 62 (I): -4.499 0.256 -2.191 0.907 0.879 0.477 RESID 63 (S): -2.182 0.136 -0.513 -0.298 1.187 0.514 RESID 64 (E): 1.196 -0.178 -0.745 -0.356 -0.459 -0.285 RESID 65 (A): -2.991 -0.069 0.110 -0.957 0.396 -0.607 RESID 66 (N): -3.994 0.564 -2.828 -0.151 1.462 0.486 RESID 67 (L): -3.279 0.437 -0.541 -1.895 2.580 -0.543 RESID 68 (A): 4.956 -0.002 -0.584 -0.095 -0.040 0.806 RESID 69 (Y): -2.412 0.204 -1.426 -2.205 -1.062 -1.248 RESID 70 (L): 1.552 0.167 -0.888 -2.468 -0.221 0.116 RESID 71 (W): 1.718 0.107 ----- -2.051 -0.003 0.471 RESID 72 (P): ----- 0.299 ----- 0.485 -1.658 ----- RESID 73 (L): 1.123 0.830 -1.599 -0.481 1.408 -1.357 RESID 74 (T): -4.562 0.077 0.458 -1.458 -1.258 0.450 RESID 75 (V): -6.560 0.634 -1.182 -2.537 0.496 -1.055 RESID 76 (D): -2.098 -0.144 -1.222 -1.526 0.383 -0.236 RESID 77 (H): -0.416 0.332 -2.376 0.576 -2.601 0.046 RESID 78 (G): -3.941 ----- -0.292 -0.006 ----- -0.329 RESID 79 (T): 3.229 0.168 -0.912 -0.548 1.354 -0.402 RESID 80 (I): -0.335 0.172 0.319 0.110 -1.169 0.236 RESID 81 (E): -5.146 -0.082 1.695 -0.290 -1.090 0.031 RESID 82 (C): -1.308 -0.209 -0.594 -4.851 16.674 -0.137 RESID 83 (L): 4.223 -0.142 ----- 0.766 -2.217 0.596 RESID 84 (P): ----- 0.128 ----- -1.746 0.308 ----- RESID 85 (S): 4.301 -0.571 -0.224 0.938 1.149 -0.517 RESID 86 (D): -0.676 -0.186 0.265 -0.694 -0.772 0.345 RESID 87 (N): -0.104 -0.511 ----- 0.412 -0.803 -0.382 RESID 88 (A): ----- -0.057 -1.660 0.440 0.366 ----- RESID 89 (V): -0.447 0.035 -0.818 -0.488 0.699 0.433 RESID 90 (F): -3.678 0.046 -0.684 0.175 1.173 -0.123 RESID 91 (V): 0.945 -0.246 1.769 1.256 -1.328 0.423 RESID 92 (A): -0.252 -0.249 ----- 2.142 -1.579 0.207 RESID 93 (P): ----- 0.065 ----- 0.362 0.317 ----- RESID 94 (D): -1.691 -0.052 -0.498 -0.440 -0.283 0.084 RESID 95 (G): 0.808 ----- 0.087 -0.586 ----- 0.329 RESID 96 (T): 1.739 -0.670 -0.697 2.671 -1.722 -0.354 RESID 97 (T): 1.092 -0.149 -0.754 0.358 -1.064 -0.592 RESID 98 (Y): -2.999 -0.346 4.278 0.368 0.876 0.159 RESID 99 (A): -2.079 -0.511 1.432 1.113 2.437 0.215 RESID 100 (L): -5.567 0.246 -2.603 -2.464 1.987 0.652 RESID 101 (N): -3.418 0.093 ----- -1.454 1.000 0.003 RESID 102 (D): ----- -0.145 0.716 -0.581 -0.811 ----- RESID 103 (R): -1.044 -0.255 0.180 0.456 -0.411 0.111 RESID 104 (A): -2.075 0.139 0.080 -0.502 1.334 -0.904 RESID 105 (E): 1.825 0.437 1.978 0.021 -0.106 -0.062 RESID 106 (K): 1.224 -0.070 -0.122 0.042 -0.486 0.395 RESID 107 (A): 0.989 -0.094 -0.513 0.161 -0.173 -0.241 RESID 108 (G): -1.519 ----- -0.175 -0.414 ----- -0.285 RESID 109 (H): 1.765 -0.134 ----- -0.250 -1.306 -0.144 RESID 111 (P): ----- -0.132 ----- 0.638 -0.307 ----- RESID 112 (I): 0.111 0.495 -4.621 -1.985 3.213 -0.666 RESID 113 (T): -2.762 -0.951 ----- -1.075 -0.397 -1.465 RESID 114 (P): ----- 0.014 ----- 0.940 0.611 ----- RESID 115 (I): 24.824 0.179 0.043 0.232 0.244 -0.011 RESID 116 (R): -1.354 -0.176 -0.720 1.899 0.437 -0.264 RESID 117 (A): -2.732 -0.166 0.401 -0.282 -0.223 -0.258 RESID 118 (K): -2.650 0.717 1.572 1.164 1.500 0.190 RESID 119 (G): -3.025 ----- ----- 0.430 ----- 0.485 RESID 124 (Y): ----- 0.190 1.151 0.872 -2.100 ----- RESID 125 (I): 1.126 -0.310 ----- 0.313 0.017 0.065 RESID 126 (S): ----- -0.210 1.519 -0.408 -0.411 ----- RESID 127 (L): 2.933 -0.367 -1.662 0.446 1.149 0.496 RESID 128 (G): -2.235 ----- ----- 0.904 ----- 0.143 RESID 129 (A): ----- 0.114 1.012 0.305 0.858 ----- RESID 130 (L): 1.940 -0.125 0.526 0.258 0.524 0.602 RESID 131 (L): 2.359 0.031 -0.339 0.449 -0.667 1.288 RESID 132 (S): 1.685 -0.097 0.393 0.143 -0.451 0.605 RESID 133 (T): -1.473 -0.187 -0.869 -0.267 0.257 -0.117 RESID 134 (T): -0.391 -0.283 0.516 0.288 -0.883 -0.094 RESID 135 (L): -0.296 0.557 1.158 -1.182 -0.782 0.393 RESID 136 (N): -0.440 0.100 -1.625 -1.300 -0.249 -0.440 RESID 137 (L): -2.360 0.171 ----- -2.089 -0.224 0.255 RESID 138 (C): 0.922 0.150 ----- -5.093 14.606 -0.382 RESID 139 (G): ----- ----- 4.540 0.389 ----- ----- RESID 140 (K): -2.043 -0.444 0.118 0.771 -0.747 0.156 DATA CS_STAT_INFO N RMS: 3.884 ppm Count: 73 Average Difference: 0.044 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 90 Average Difference: -0.029 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 63 Average Difference: 0.168 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 92 Average Difference: 0.255 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 2.631 ppm Count: 84 Average Difference: -0.357 +/- 2.622 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 73 Average Difference: 0.007 +/- 0.498 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.259 0.971 RESID 27 (P): CB 32.050 32.050 32.314 -0.264 RESID 28 (D): N 120.030 120.030 119.468 0.562 RESID 28 (D): C 176.130 176.130 175.462 0.668 RESID 28 (D): CA 54.170 54.170 54.181 -0.011 RESID 28 (D): CB 40.860 40.860 41.553 -0.693 RESID 28 (D): H 8.260 8.260 8.298 -0.038 RESID 29 (L): N 123.030 123.030 122.833 0.197 RESID 29 (L): C 177.870 177.870 176.991 0.879 RESID 29 (L): CA 55.160 55.160 54.703 0.457 RESID 29 (L): CB 42.270 42.270 43.045 -0.775 RESID 29 (L): H 8.120 8.120 8.235 -0.115 RESID 30 (G): N 109.350 109.350 113.272 -3.922 RESID 30 (G): CA 45.340 45.340 44.326 1.014 RESID 30 (G): H 8.410 8.410 8.328 0.082 RESID 44 (P): CA 63.590 63.590 62.106 1.484 RESID 44 (P): CB 31.990 31.990 32.123 -0.133 RESID 45 (A): N 122.140 122.140 121.603 0.537 RESID 45 (A): CA 52.670 52.670 52.811 -0.141 RESID 45 (A): H 8.350 8.350 7.974 0.376 RESID 49 (P): HA 4.300 4.300 4.235 0.065 RESID 49 (P): CA 62.950 62.950 63.106 -0.156 RESID 49 (P): CB 31.990 31.990 32.200 -0.211 RESID 50 (V): N 124.190 124.190 123.948 0.242 RESID 50 (V): HA 4.320 4.320 4.337 -0.017 RESID 50 (V): CA 59.850 59.850 59.676 0.174 RESID 50 (V): CB 32.480 32.480 31.965 0.515 RESID 50 (V): H 8.070 8.070 8.158 -0.088 RESID 51 (P): HA 4.350 4.350 4.311 0.039 RESID 51 (P): CA 62.930 62.930 63.162 -0.232 RESID 51 (P): CB 31.980 31.980 32.240 -0.260 RESID 52 (L): N 124.500 124.500 121.356 3.144 RESID 52 (L): HA 4.490 4.490 4.282 0.208 RESID 52 (L): CA 52.890 52.890 53.804 -0.915 RESID 52 (L): CB 42.190 42.190 41.782 0.408 RESID 52 (L): H 8.360 8.360 8.220 0.140 RESID 53 (P): HA 4.410 4.410 4.594 -0.184 RESID 53 (P): CA 62.330 62.330 62.245 0.085 RESID 53 (P): CB 31.990 31.990 32.325 -0.335 RESID 54 (S): N 117.380 117.380 117.183 0.197 RESID 54 (S): HA 4.600 4.600 4.395 0.205 RESID 54 (S): CA 56.710 56.710 57.509 -0.799 RESID 54 (S): CB 62.500 62.500 63.020 -0.520 RESID 54 (S): H 8.400 8.400 8.295 0.105 RESID 55 (P): HA 4.550 4.550 4.643 -0.093 RESID 55 (P): CA 62.540 62.540 62.443 0.097 RESID 55 (P): CB 32.620 32.620 32.267 0.353 RESID 57 (S): HA 4.420 4.420 4.215 0.205 RESID 57 (S): CA 57.580 57.580 59.910 -2.329 RESID 57 (S): CB 63.780 63.780 63.298 0.482 RESID 58 (N): HA 4.990 4.990 4.341 0.649 RESID 58 (N): C 172.230 172.230 173.886 -1.656 RESID 58 (N): CA 53.670 53.670 55.084 -1.414 RESID 58 (N): CB 37.850 37.850 38.200 -0.350 RESID 59 (K): N 117.660 117.660 116.646 1.014 RESID 59 (K): HA 5.360 5.360 5.057 0.303 RESID 59 (K): C 175.120 175.120 174.277 0.843 RESID 59 (K): CA 54.860 54.860 55.576 -0.716 RESID 59 (K): CB 36.450 36.450 37.287 -0.837 RESID 59 (K): H 7.640 7.640 7.791 -0.151 RESID 60 (Q): N 120.680 120.680 119.160 1.520 RESID 60 (Q): HA 4.490 4.490 4.629 -0.139 RESID 60 (Q): C 173.640 173.640 173.248 0.392 RESID 60 (Q): CA 55.480 55.480 54.797 0.683 RESID 60 (Q): CB 33.990 33.990 34.177 -0.187 RESID 60 (Q): H 8.930 8.930 8.399 0.531 RESID 61 (D): N 126.170 126.170 121.666 4.504 RESID 61 (D): HA 5.050 5.050 4.834 0.216 RESID 61 (D): C 175.000 175.000 175.200 -0.200 RESID 61 (D): CA 54.880 54.880 54.330 0.550 RESID 61 (D): CB 40.770 40.770 41.510 -0.739 RESID 61 (D): H 8.540 8.540 8.569 -0.029 RESID 62 (I): N 121.100 121.100 125.412 -4.312 RESID 62 (I): HA 4.780 4.780 4.567 0.213 RESID 62 (I): C 171.480 171.480 173.610 -2.130 RESID 62 (I): CA 60.090 60.090 59.640 0.450 RESID 62 (I): CB 43.140 43.140 42.417 0.723 RESID 62 (I): H 8.970 8.970 8.400 0.570 RESID 63 (S): N 119.430 119.430 121.352 -1.922 RESID 63 (S): HA 4.680 4.680 4.521 0.159 RESID 63 (S): C 174.030 174.030 174.392 -0.362 RESID 63 (S): CA 56.550 56.550 56.513 0.037 RESID 63 (S): CB 67.320 67.320 66.252 1.068 RESID 63 (S): H 8.520 8.520 7.980 0.540 RESID 64 (E): N 121.250 121.250 120.289 0.961 RESID 64 (E): HA 2.770 2.770 2.940 -0.170 RESID 64 (E): C 177.190 177.190 177.812 -0.622 RESID 64 (E): CA 58.590 58.590 58.871 -0.281 RESID 64 (E): CB 28.140 28.140 28.615 -0.475 RESID 64 (E): H 7.400 7.400 7.618 -0.218 RESID 65 (A): N 119.250 119.250 122.128 -2.878 RESID 65 (A): HA 3.860 3.860 3.859 0.001 RESID 65 (A): C 179.630 179.630 179.438 0.192 RESID 65 (A): CA 53.810 53.810 54.722 -0.912 RESID 65 (A): CB 18.400 18.400 17.958 0.442 RESID 65 (A): H 7.700 7.700 8.253 -0.553 RESID 66 (N): N 112.360 112.360 115.646 -3.286 RESID 66 (N): HA 5.030 5.030 4.442 0.588 RESID 66 (N): C 174.580 174.580 176.952 -2.372 RESID 66 (N): CA 55.550 55.550 55.476 0.074 RESID 66 (N): CB 39.930 39.930 38.550 1.380 RESID 66 (N): H 7.960 7.960 7.451 0.509 RESID 67 (L): N 115.390 115.390 118.569 -3.179 RESID 67 (L): HA 4.650 4.650 4.252 0.398 RESID 67 (L): C 176.500 176.500 176.666 -0.166 RESID 67 (L): CA 54.350 54.350 56.083 -1.733 RESID 67 (L): CB 44.670 44.670 42.275 2.395 RESID 67 (L): H 7.050 7.050 7.492 -0.442 RESID 68 (A): N 125.680 125.680 120.354 5.326 RESID 68 (A): HA 3.890 3.890 3.753 0.137 RESID 68 (A): C 177.480 177.480 178.242 -0.762 RESID 68 (A): CA 53.550 53.550 53.323 0.227 RESID 68 (A): CB 17.150 17.150 17.227 -0.077 RESID 68 (A): H 8.880 8.880 7.993 0.887 RESID 69 (Y): N 119.780 119.780 120.011 -0.231 RESID 69 (Y): HA 4.490 4.490 4.318 0.172 RESID 69 (Y): C 175.340 175.340 177.301 -1.961 RESID 69 (Y): CA 58.640 58.640 60.673 -2.033 RESID 69 (Y): CB 37.280 37.280 38.032 -0.753 RESID 69 (Y): H 7.420 7.420 8.495 -1.075 RESID 70 (L): N 118.820 118.820 116.932 1.888 RESID 70 (L): HA 4.290 4.290 4.160 0.130 RESID 70 (L): C 176.770 176.770 177.455 -0.685 RESID 70 (L): CA 53.880 53.880 55.591 -1.711 RESID 70 (L): CB 41.300 41.300 41.786 -0.486 RESID 70 (L): H 7.690 7.690 7.461 0.229 RESID 71 (W): N 124.110 124.110 122.667 1.443 RESID 71 (W): HA 4.590 4.590 4.537 0.053 RESID 71 (W): CA 54.150 54.150 56.029 -1.879 RESID 71 (W): CB 30.210 30.210 30.455 -0.245 RESID 71 (W): H 8.130 8.130 7.691 0.439 RESID 72 (P): HA 4.580 4.580 4.383 0.197 RESID 72 (P): CA 63.590 63.590 63.182 0.408 RESID 72 (P): CB 31.060 31.060 32.745 -1.685 RESID 73 (L): N 118.760 118.760 117.727 1.033 RESID 73 (L): HA 5.400 5.400 4.630 0.770 RESID 73 (L): C 176.620 176.620 178.219 -1.599 RESID 73 (L): CA 53.050 53.050 53.537 -0.487 RESID 73 (L): CB 44.260 44.260 42.882 1.378 RESID 73 (L): H 5.190 5.190 6.564 -1.374 RESID 74 (T): N 110.120 110.120 114.886 -4.766 RESID 74 (T): HA 4.250 4.250 4.210 0.040 RESID 74 (T): C 176.080 176.080 175.731 0.349 RESID 74 (T): CA 62.690 62.690 64.236 -1.546 RESID 74 (T): CB 67.930 67.930 69.315 -1.385 RESID 74 (T): H 9.010 9.010 8.634 0.376 RESID 75 (V): N 113.030 113.030 118.466 -5.436 RESID 75 (V): HA 4.810 4.810 4.163 0.647 RESID 75 (V): C 176.010 176.010 176.911 -0.901 RESID 75 (V): CA 59.100 59.100 62.345 -3.245 RESID 75 (V): CB 33.220 33.220 32.623 0.597 RESID 75 (V): H 6.660 6.660 7.663 -1.003 RESID 76 (D): N 119.590 119.590 123.498 -3.908 RESID 76 (D): HA 4.490 4.490 4.685 -0.195 RESID 76 (D): C 175.060 175.060 176.260 -1.200 RESID 76 (D): CA 55.110 55.110 57.043 -1.933 RESID 76 (D): CB 41.300 41.300 41.007 0.293 RESID 76 (D): H 8.770 8.770 9.082 -0.312 RESID 77 (H): N 113.300 113.300 112.024 1.276 RESID 77 (H): HA 5.090 5.090 4.697 0.393 RESID 77 (H): C 171.370 171.370 173.840 -2.470 RESID 77 (H): CA 55.590 55.590 54.534 1.056 RESID 77 (H): CB 30.190 30.190 32.578 -2.388 RESID 77 (H): H 7.650 7.650 7.663 -0.013 RESID 78 (G): N 101.350 101.350 105.304 -3.954 RESID 78 (G): C 172.110 172.110 172.382 -0.272 RESID 78 (G): CA 45.810 45.810 45.778 0.032 RESID 78 (G): H 8.450 8.450 8.689 -0.239 RESID 79 (T): N 120.230 120.230 116.974 3.256 RESID 79 (T): HA 5.110 5.110 4.874 0.236 RESID 79 (T): C 172.920 172.920 173.741 -0.821 RESID 79 (T): CA 61.480 61.480 62.073 -0.593 RESID 79 (T): CB 72.130 72.130 70.749 1.381 RESID 79 (T): H 8.080 8.080 8.465 -0.385 RESID 80 (I): N 119.620 119.620 120.696 -1.076 RESID 80 (I): HA 5.140 5.140 5.088 0.052 RESID 80 (I): C 174.340 174.340 174.157 0.183 RESID 80 (I): CA 59.350 59.350 59.330 0.020 RESID 80 (I): CB 39.550 39.550 40.230 -0.680 RESID 80 (I): H 8.970 8.970 8.667 0.303 RESID 81 (E): N 119.960 119.960 123.703 -3.743 RESID 81 (E): HA 5.000 5.000 5.092 -0.092 RESID 81 (E): C 176.130 176.130 174.840 1.290 RESID 81 (E): CA 54.560 54.560 54.888 -0.327 RESID 81 (E): CB 33.390 33.390 34.807 -1.417 RESID 81 (E): H 8.350 8.350 8.275 0.075 RESID 82 (C): N 123.110 123.110 122.154 0.956 RESID 82 (C): HA 4.930 4.930 5.127 -0.197 RESID 82 (C): C 174.430 174.430 174.993 -0.563 RESID 82 (C): CA 54.240 54.240 59.228 -4.988 RESID 82 (C): CB 43.720 43.720 27.010 16.710 RESID 82 (C): H 8.220 8.220 8.374 -0.154 RESID 83 (L): N 131.660 131.660 127.365 4.295 RESID 83 (L): HA 4.530 4.530 4.701 -0.171 RESID 83 (L): CA 53.900 53.900 53.251 0.650 RESID 83 (L): CB 40.200 40.200 42.412 -2.212 RESID 83 (L): H 8.910 8.910 8.376 0.534 RESID 84 (P): HA 4.370 4.370 4.238 0.132 RESID 84 (P): CA 63.190 63.190 65.106 -1.916 RESID 84 (P): CB 31.930 31.930 31.671 0.259 RESID 85 (S): N 117.620 117.620 112.950 4.670 RESID 85 (S): HA 3.870 3.870 4.398 -0.528 RESID 85 (S): C 174.350 174.350 174.567 -0.217 RESID 85 (S): CA 58.970 58.970 58.536 0.434 RESID 85 (S): CB 63.820 63.820 62.913 0.907 RESID 85 (S): H 7.660 7.660 8.033 -0.373 RESID 86 (D): N 117.590 117.590 119.641 -2.051 RESID 86 (D): HA 4.140 4.140 4.357 -0.217 RESID 86 (D): C 174.480 174.480 173.844 0.636 RESID 86 (D): CA 54.980 54.980 55.505 -0.525 RESID 86 (D): CB 37.850 37.850 39.886 -2.036 RESID 86 (D): H 8.490 8.490 8.278 0.212 RESID 87 (N): N 117.160 117.160 117.471 -0.311 RESID 87 (N): HA 4.530 4.530 5.056 -0.526 RESID 87 (N): CA 52.480 52.480 51.771 0.709 RESID 87 (N): CB 40.040 40.040 41.082 -1.042 RESID 87 (N): H 7.260 7.260 7.675 -0.415 RESID 88 (A): HA 4.730 4.730 4.806 -0.076 RESID 88 (A): C 174.620 174.620 176.305 -1.685 RESID 88 (A): CA 51.230 51.230 50.827 0.403 RESID 88 (A): CB 20.540 20.540 20.049 0.491 RESID 89 (V): N 116.580 116.580 117.404 -0.824 RESID 89 (V): HA 5.100 5.100 5.116 -0.016 RESID 89 (V): C 172.750 172.750 173.606 -0.856 RESID 89 (V): CA 58.980 58.980 59.448 -0.468 RESID 89 (V): CB 36.220 36.220 35.555 0.665 RESID 89 (V): H 8.740 8.740 8.277 0.463 RESID 90 (F): N 120.300 120.300 123.775 -3.475 RESID 90 (F): HA 5.150 5.150 5.113 0.037 RESID 90 (F): C 172.910 172.910 173.684 -0.774 RESID 90 (F): CA 55.800 55.800 55.652 0.148 RESID 90 (F): CB 43.650 43.650 42.326 1.324 RESID 90 (F): H 8.950 8.950 9.007 -0.057 RESID 91 (V): N 129.020 129.020 127.682 1.338 RESID 91 (V): HA 4.460 4.460 4.667 -0.207 RESID 91 (V): C 175.910 175.910 173.959 1.951 RESID 91 (V): CA 60.780 60.780 60.467 0.313 RESID 91 (V): CB 32.020 32.020 34.032 -2.012 RESID 91 (V): H 9.090 9.090 8.687 0.403 RESID 92 (A): N 129.760 129.760 129.416 0.344 RESID 92 (A): HA 4.500 4.500 4.738 -0.238 RESID 92 (A): CA 50.850 50.850 48.721 2.128 RESID 92 (A): CB 18.050 18.050 19.497 -1.447 RESID 92 (A): H 8.680 8.680 8.427 0.253 RESID 93 (P): HA 4.160 4.160 3.959 0.201 RESID 93 (P): CA 65.400 65.400 65.130 0.270 RESID 93 (P): CB 31.940 31.940 31.201 0.740 RESID 94 (D): N 113.220 113.220 114.745 -1.525 RESID 94 (D): HA 4.420 4.420 4.377 0.043 RESID 94 (D): C 176.980 176.980 177.547 -0.567 RESID 94 (D): CA 53.530 53.530 53.648 -0.118 RESID 94 (D): CB 39.580 39.580 39.198 0.382 RESID 94 (D): H 7.890 7.890 8.124 -0.234 RESID 95 (G): N 109.120 109.120 108.778 0.342 RESID 95 (G): C 174.440 174.440 174.423 0.017 RESID 95 (G): CA 44.560 44.560 45.180 -0.620 RESID 95 (G): H 8.500 8.500 8.050 0.450 RESID 96 (T): N 120.350 120.350 118.431 1.919 RESID 96 (T): HA 3.780 3.780 4.435 -0.655 RESID 96 (T): C 172.590 172.590 173.362 -0.772 RESID 96 (T): CA 64.660 64.660 61.973 2.687 RESID 96 (T): CB 68.330 68.330 70.061 -1.732 RESID 96 (T): H 8.100 8.100 8.406 -0.306 RESID 97 (T): N 122.660 122.660 121.175 1.485 RESID 97 (T): HA 4.590 4.590 4.745 -0.155 RESID 97 (T): C 173.000 173.000 173.159 -0.159 RESID 97 (T): CA 62.700 62.700 61.765 0.935 RESID 97 (T): CB 68.840 68.840 69.985 -1.145 RESID 97 (T): H 7.850 7.850 8.271 -0.421 RESID 98 (Y): N 122.890 122.890 124.639 -1.749 RESID 98 (Y): HA 4.940 4.940 5.124 -0.184 RESID 98 (Y): C 178.970 178.970 174.726 4.244 RESID 98 (Y): CA 56.510 56.510 56.253 0.257 RESID 98 (Y): CB 42.950 42.950 42.241 0.709 RESID 98 (Y): H 9.460 9.460 9.182 0.278 RESID 99 (A): N 121.760 121.760 123.528 -1.768 RESID 99 (A): HA 4.110 4.110 4.671 -0.561 RESID 99 (A): C 178.010 178.010 176.320 1.690 RESID 99 (A): CA 52.270 52.270 51.235 1.035 RESID 99 (A): CB 22.050 22.050 19.598 2.452 RESID 99 (A): H 9.110 9.110 8.853 0.257 RESID 100 (L): N 119.330 119.330 124.217 -4.887 RESID 100 (L): HA 4.470 4.470 4.225 0.245 RESID 100 (L): C 174.720 174.720 177.283 -2.563 RESID 100 (L): CA 54.140 54.140 56.716 -2.576 RESID 100 (L): CB 44.630 44.630 42.620 2.010 RESID 100 (L): H 8.950 8.950 8.366 0.584 RESID 101 (N): N 112.600 112.600 115.950 -3.350 RESID 101 (N): HA 4.920 4.920 4.839 0.081 RESID 101 (N): CA 49.930 49.930 51.706 -1.776 RESID 101 (N): CB 40.600 40.600 39.860 0.740 RESID 101 (N): H 7.550 7.550 7.603 -0.053 RESID 102 (D): HA 4.190 4.190 4.376 -0.186 RESID 102 (D): C 178.770 178.770 178.407 0.363 RESID 102 (D): CA 56.880 56.880 57.325 -0.445 RESID 102 (D): CB 39.980 39.980 40.503 -0.523 RESID 103 (R): N 119.370 119.370 120.941 -1.571 RESID 103 (R): HA 3.830 3.830 4.134 -0.304 RESID 103 (R): C 178.550 178.550 178.435 0.115 RESID 103 (R): CA 59.380 59.380 58.889 0.491 RESID 103 (R): CB 29.500 29.500 29.915 -0.415 RESID 103 (R): H 7.970 7.970 7.881 0.089 RESID 104 (A): N 120.110 120.110 122.032 -1.922 RESID 104 (A): HA 4.210 4.210 4.083 0.127 RESID 104 (A): C 179.510 179.510 179.118 0.392 RESID 104 (A): CA 54.750 54.750 55.368 -0.618 RESID 104 (A): CB 19.670 19.670 18.331 1.339 RESID 104 (A): H 7.610 7.610 8.485 -0.875 RESID 105 (E): N 120.460 120.460 119.230 1.230 RESID 105 (E): HA 4.710 4.710 4.115 0.595 RESID 105 (E): C 181.710 181.710 179.631 2.079 RESID 105 (E): CA 58.680 58.680 59.016 -0.336 RESID 105 (E): CB 29.490 29.490 29.715 -0.225 RESID 105 (E): H 7.750 7.750 7.778 -0.028 RESID 106 (K): N 121.980 121.980 119.666 2.314 RESID 106 (K): HA 4.020 4.020 4.061 -0.041 RESID 106 (K): C 177.890 177.890 178.384 -0.494 RESID 106 (K): CA 58.470 58.470 58.707 -0.237 RESID 106 (K): CB 31.730 31.730 32.286 -0.556 RESID 106 (K): H 8.380 8.380 8.007 0.373 RESID 107 (A): N 119.850 119.850 119.332 0.518 RESID 107 (A): HA 4.260 4.260 4.275 -0.015 RESID 107 (A): C 177.210 177.210 177.677 -0.467 RESID 107 (A): CA 52.270 52.270 52.027 0.243 RESID 107 (A): CB 18.740 18.740 18.610 0.130 RESID 107 (A): H 7.400 7.400 7.637 -0.237 RESID 108 (G): N 104.560 104.560 106.049 -1.489 RESID 108 (G): C 174.300 174.300 174.505 -0.205 RESID 108 (G): CA 44.610 44.610 45.019 -0.409 RESID 108 (G): H 7.560 7.560 7.798 -0.238 RESID 109 (H): N 122.550 122.550 121.012 1.538 RESID 109 (H): HA 4.770 4.770 4.904 -0.134 RESID 109 (H): CA 54.580 54.580 54.126 0.455 RESID 109 (H): CB 29.590 29.590 30.381 -0.791 RESID 109 (H): H 7.590 7.590 7.641 -0.051 RESID 111 (P): HA 4.560 4.560 4.675 -0.115 RESID 111 (P): CA 62.730 62.730 62.199 0.531 RESID 111 (P): CB 32.800 32.800 33.027 -0.227 RESID 112 (I): N 119.770 119.770 120.642 -0.872 RESID 112 (I): HA 3.860 3.860 3.322 0.538 RESID 112 (I): C 172.800 172.800 177.431 -4.631 RESID 112 (I): CA 61.190 61.190 63.500 -2.310 RESID 112 (I): CB 40.440 40.440 37.409 3.031 RESID 112 (I): H 7.890 7.890 8.655 -0.765 RESID 113 (T): N 113.610 113.610 115.989 -2.379 RESID 113 (T): HA 3.010 3.010 4.026 -1.016 RESID 113 (T): CA 66.860 66.860 67.267 -0.407 RESID 113 (T): CB 66.920 66.920 67.171 -0.251 RESID 113 (T): H 7.070 7.070 8.532 -1.462 RESID 114 (P): HA 4.340 4.340 4.342 -0.002 RESID 114 (P): CA 66.080 66.080 65.105 0.975 RESID 114 (P): CB 32.080 32.080 31.456 0.624 RESID 115 (I): N 134.770 134.770 109.605 25.165 RESID 115 (I): HA 4.610 4.610 4.413 0.197 RESID 115 (I): C 174.800 174.800 174.929 -0.129 RESID 115 (I): CA 60.000 60.000 59.923 0.077 RESID 115 (I): CB 37.860 37.860 37.720 0.140 RESID 115 (I): H 7.510 7.510 7.629 -0.119 RESID 116 (R): N 120.890 120.890 122.259 -1.369 RESID 116 (R): HA 3.970 3.970 4.145 -0.175 RESID 116 (R): C 174.910 174.910 175.712 -0.802 RESID 116 (R): CA 57.780 57.780 55.846 1.934 RESID 116 (R): CB 31.870 31.870 31.382 0.488 RESID 116 (R): H 7.280 7.280 7.532 -0.252 RESID 117 (A): N 125.400 125.400 128.182 -2.782 RESID 117 (A): HA 4.230 4.230 4.374 -0.144 RESID 117 (A): C 176.290 176.290 175.749 0.541 RESID 117 (A): CA 50.780 50.780 51.291 -0.511 RESID 117 (A): CB 20.290 20.290 20.643 -0.353 RESID 117 (A): H 8.150 8.150 8.426 -0.276 RESID 118 (K): N 119.890 119.890 123.168 -3.278 RESID 118 (K): HA 4.590 4.590 3.924 0.666 RESID 118 (K): C 177.400 177.400 176.305 1.095 RESID 118 (K): CA 55.670 55.670 55.152 0.518 RESID 118 (K): CB 34.510 34.510 33.991 0.519 RESID 118 (K): H 8.360 8.360 8.308 0.052 RESID 119 (G): N 108.630 108.630 111.813 -3.183 RESID 119 (G): CA 43.610 43.610 44.281 -0.671 RESID 119 (G): H 8.320 8.320 8.126 0.194 RESID 124 (Y): HA 4.900 4.900 4.762 0.138 RESID 124 (Y): C 177.430 177.430 176.552 0.878 RESID 124 (Y): CA 57.970 57.970 56.762 1.208 RESID 124 (Y): CB 38.650 38.650 40.465 -1.815 RESID 125 (I): N 123.670 123.670 124.670 -1.000 RESID 125 (I): HA 3.840 3.840 4.079 -0.239 RESID 125 (I): CA 61.730 61.730 61.828 -0.098 RESID 125 (I): CB 38.510 38.510 38.422 0.088 RESID 125 (I): H 8.340 8.340 8.176 0.164 RESID 126 (S): HA 4.070 4.070 4.330 -0.260 RESID 126 (S): C 176.290 176.290 174.861 1.429 RESID 126 (S): CA 59.190 59.190 59.528 -0.338 RESID 126 (S): CB 63.200 63.200 63.642 -0.442 RESID 127 (L): N 127.030 127.030 124.432 2.598 RESID 127 (L): HA 3.940 3.940 4.378 -0.438 RESID 127 (L): C 176.660 176.660 178.210 -1.550 RESID 127 (L): CA 55.110 55.110 54.712 0.398 RESID 127 (L): CB 42.930 42.930 41.637 1.293 RESID 127 (L): H 8.790 8.790 8.365 0.425 RESID 128 (G): N 106.600 106.600 108.865 -2.265 RESID 128 (G): CA 48.530 48.530 47.608 0.922 RESID 128 (G): H 8.450 8.450 8.319 0.131 RESID 129 (A): HA 4.230 4.230 4.117 0.113 RESID 129 (A): C 180.410 180.410 179.391 1.019 RESID 129 (A): CA 54.920 54.920 54.624 0.296 RESID 129 (A): CB 19.130 19.130 18.272 0.858 RESID 130 (L): N 122.550 122.550 120.629 1.921 RESID 130 (L): HA 3.920 3.920 4.054 -0.134 RESID 130 (L): C 179.020 179.020 178.505 0.515 RESID 130 (L): CA 57.630 57.630 57.396 0.234 RESID 130 (L): CB 42.140 42.140 41.649 0.491 RESID 130 (L): H 8.040 8.040 7.454 0.586 RESID 131 (L): N 121.910 121.910 119.371 2.539 RESID 131 (L): HA 3.920 3.920 3.906 0.014 RESID 131 (L): C 177.910 177.910 178.374 -0.464 RESID 131 (L): CA 58.570 58.570 58.212 0.358 RESID 131 (L): CB 40.720 40.720 41.391 -0.671 RESID 131 (L): H 9.060 9.060 7.801 1.259 RESID 132 (S): N 115.530 115.530 113.762 1.768 RESID 132 (S): HA 3.970 3.970 4.101 -0.131 RESID 132 (S): C 177.140 177.140 176.741 0.399 RESID 132 (S): CA 62.340 62.340 62.260 0.080 RESID 132 (S): CB 62.370 62.370 62.922 -0.553 RESID 132 (S): H 8.730 8.730 8.208 0.522 RESID 133 (T): N 116.960 116.960 118.845 -1.885 RESID 133 (T): HA 3.860 3.860 3.953 -0.093 RESID 133 (T): C 175.670 175.670 176.563 -0.893 RESID 133 (T): CA 66.930 66.930 67.457 -0.527 RESID 133 (T): CB 68.880 68.880 68.781 0.099 RESID 133 (T): H 7.750 7.750 7.768 -0.018 RESID 134 (T): N 118.830 118.830 119.142 -0.312 RESID 134 (T): HA 3.780 3.780 3.972 -0.192 RESID 134 (T): C 176.750 176.750 176.288 0.462 RESID 134 (T): CA 67.650 67.650 67.239 0.411 RESID 134 (T): CB 67.560 67.560 68.702 -1.142 RESID 134 (T): H 7.570 7.570 7.683 -0.113 RESID 135 (L): N 121.420 121.420 121.730 -0.310 RESID 135 (L): HA 4.490 4.490 3.928 0.562 RESID 135 (L): C 180.050 180.050 178.709 1.341 RESID 135 (L): CA 57.010 57.010 58.093 -1.083 RESID 135 (L): CB 40.610 40.610 41.436 -0.826 RESID 135 (L): H 8.650 8.650 8.184 0.466 RESID 136 (N): N 117.010 117.010 117.816 -0.806 RESID 136 (N): HA 4.540 4.540 4.414 0.126 RESID 136 (N): C 175.980 175.980 177.653 -1.673 RESID 136 (N): CA 54.770 54.770 56.356 -1.586 RESID 136 (N): CB 38.440 38.440 38.940 -0.500 RESID 136 (N): H 7.360 7.360 7.781 -0.421 RESID 137 (L): N 116.940 116.940 119.652 -2.712 RESID 137 (L): HA 4.160 4.160 4.015 0.145 RESID 137 (L): CA 55.430 55.430 57.584 -2.154 RESID 137 (L): CB 41.570 41.570 41.687 -0.117 RESID 137 (L): H 7.810 7.810 7.635 0.175 RESID 138 (C): N 115.430 115.430 114.573 0.857 RESID 138 (C): HA 4.410 4.410 4.201 0.209 RESID 138 (C): CA 55.480 55.480 61.347 -5.867 RESID 138 (C): CB 41.200 41.200 26.467 14.733 RESID 138 (C): H 7.450 7.450 7.977 -0.527 RESID 139 (G): C 178.800 178.800 174.114 4.686 RESID 139 (G): CA 45.500 45.500 45.020 0.480 RESID 140 (K): N 119.830 119.830 122.083 -2.253 RESID 140 (K): HA 4.320 4.320 4.570 -0.250 RESID 140 (K): C 175.820 175.820 175.698 0.122 RESID 140 (K): CA 55.680 55.680 56.063 -0.383 RESID 140 (K): CB 32.800 32.800 33.497 -0.697 RESID 140 (K): H 7.760 7.760 7.793 -0.033 N HA C CA CB H RESID 28 (D): 0.562 ----- 0.668 -0.011 -0.693 -0.038 RESID 29 (L): 0.197 ----- 0.879 0.457 -0.775 -0.115 RESID 30 (G): -3.922 ----- ----- 1.014 ----- 0.082 RESID 44 (P): ----- ----- ----- 1.484 -0.133 ----- RESID 45 (A): 0.537 ----- ----- -0.141 ----- 0.376 RESID 49 (P): ----- 0.065 ----- -0.156 -0.211 ----- RESID 50 (V): 0.242 -0.017 ----- 0.174 0.515 -0.088 RESID 51 (P): ----- 0.039 ----- -0.232 -0.260 ----- RESID 52 (L): 3.144 0.208 ----- -0.915 0.408 0.140 RESID 53 (P): ----- -0.184 ----- 0.085 -0.335 ----- RESID 54 (S): 0.197 0.205 ----- -0.799 -0.520 0.105 RESID 55 (P): ----- -0.093 ----- 0.097 0.353 ----- RESID 57 (S): ----- 0.205 ----- -2.329 0.482 ----- RESID 58 (N): ----- 0.649 -1.656 -1.414 -0.350 ----- RESID 59 (K): 1.014 0.303 0.843 -0.716 -0.837 -0.151 RESID 60 (Q): 1.520 -0.139 0.392 0.683 -0.187 0.531 RESID 61 (D): 4.504 0.216 -0.200 0.550 -0.739 -0.029 RESID 62 (I): -4.312 0.213 -2.130 0.450 0.723 0.570 RESID 63 (S): -1.922 0.159 -0.362 0.037 1.068 0.540 RESID 64 (E): 0.961 -0.170 -0.622 -0.281 -0.475 -0.218 RESID 65 (A): -2.878 0.001 0.192 -0.912 0.442 -0.553 RESID 66 (N): -3.286 0.588 -2.372 0.074 1.380 0.509 RESID 67 (L): -3.179 0.398 -0.166 -1.733 2.395 -0.442 RESID 68 (A): 5.326 0.137 -0.762 0.227 -0.077 0.887 RESID 69 (Y): -0.231 0.172 -1.961 -2.033 -0.753 -1.075 RESID 70 (L): 1.888 0.130 -0.685 -1.711 -0.486 0.229 RESID 71 (W): 1.443 0.053 ----- -1.879 -0.245 0.439 RESID 72 (P): ----- 0.197 ----- 0.408 -1.685 ----- RESID 73 (L): 1.033 0.770 -1.599 -0.487 1.378 -1.374 RESID 74 (T): -4.766 0.040 0.349 -1.546 -1.385 0.376 RESID 75 (V): -5.436 0.647 -0.901 -3.245 0.597 -1.003 RESID 76 (D): -3.908 -0.195 -1.200 -1.933 0.293 -0.312 RESID 77 (H): 1.276 0.393 -2.470 1.056 -2.388 -0.013 RESID 78 (G): -3.954 ----- -0.272 0.032 ----- -0.239 RESID 79 (T): 3.256 0.236 -0.821 -0.593 1.381 -0.385 RESID 80 (I): -1.076 0.052 0.183 0.020 -0.680 0.303 RESID 81 (E): -3.743 -0.092 1.290 -0.327 -1.417 0.075 RESID 82 (C): 0.956 -0.197 -0.563 -4.988 16.710 -0.154 RESID 83 (L): 4.295 -0.171 ----- 0.650 -2.212 0.534 RESID 84 (P): ----- 0.132 ----- -1.916 0.259 ----- RESID 85 (S): 4.670 -0.528 -0.217 0.434 0.907 -0.373 RESID 86 (D): -2.051 -0.217 0.636 -0.525 -2.036 0.212 RESID 87 (N): -0.311 -0.526 ----- 0.709 -1.042 -0.415 RESID 88 (A): ----- -0.076 -1.685 0.403 0.491 ----- RESID 89 (V): -0.824 -0.016 -0.856 -0.468 0.665 0.463 RESID 90 (F): -3.475 0.037 -0.774 0.148 1.324 -0.057 RESID 91 (V): 1.338 -0.207 1.951 0.313 -2.012 0.403 RESID 92 (A): 0.344 -0.238 ----- 2.128 -1.447 0.253 RESID 93 (P): ----- 0.201 ----- 0.270 0.740 ----- RESID 94 (D): -1.525 0.043 -0.567 -0.118 0.382 -0.234 RESID 95 (G): 0.342 ----- 0.017 -0.620 ----- 0.450 RESID 96 (T): 1.919 -0.655 -0.772 2.687 -1.732 -0.306 RESID 97 (T): 1.485 -0.155 -0.159 0.935 -1.145 -0.421 RESID 98 (Y): -1.749 -0.184 4.244 0.257 0.709 0.278 RESID 99 (A): -1.768 -0.561 1.690 1.035 2.452 0.257 RESID 100 (L): -4.887 0.245 -2.563 -2.576 2.010 0.584 RESID 101 (N): -3.350 0.081 ----- -1.776 0.740 -0.053 RESID 102 (D): ----- -0.186 0.363 -0.445 -0.523 ----- RESID 103 (R): -1.571 -0.304 0.115 0.491 -0.415 0.089 RESID 104 (A): -1.922 0.127 0.392 -0.618 1.339 -0.875 RESID 105 (E): 1.230 0.595 2.079 -0.336 -0.225 -0.028 RESID 106 (K): 2.314 -0.041 -0.494 -0.237 -0.556 0.373 RESID 107 (A): 0.518 -0.015 -0.467 0.243 0.130 -0.237 RESID 108 (G): -1.489 ----- -0.205 -0.409 ----- -0.238 RESID 109 (H): 1.538 -0.134 ----- 0.455 -0.791 -0.051 RESID 111 (P): ----- -0.115 ----- 0.531 -0.227 ----- RESID 112 (I): -0.872 0.538 -4.631 -2.310 3.031 -0.765 RESID 113 (T): -2.379 -1.016 ----- -0.407 -0.251 -1.462 RESID 114 (P): ----- -0.002 ----- 0.975 0.624 ----- RESID 115 (I): 25.165 0.197 -0.129 0.077 0.140 -0.119 RESID 116 (R): -1.369 -0.175 -0.802 1.934 0.488 -0.252 RESID 117 (A): -2.782 -0.144 0.541 -0.511 -0.353 -0.276 RESID 118 (K): -3.278 0.666 1.095 0.518 0.519 0.052 RESID 119 (G): -3.183 ----- ----- -0.671 ----- 0.194 RESID 124 (Y): ----- 0.138 0.878 1.208 -1.815 ----- RESID 125 (I): -1.000 -0.239 ----- -0.098 0.088 0.164 RESID 126 (S): ----- -0.260 1.429 -0.338 -0.442 ----- RESID 127 (L): 2.598 -0.438 -1.550 0.398 1.293 0.425 RESID 128 (G): -2.265 ----- ----- 0.922 ----- 0.131 RESID 129 (A): ----- 0.113 1.019 0.296 0.858 ----- RESID 130 (L): 1.921 -0.134 0.515 0.234 0.491 0.586 RESID 131 (L): 2.539 0.014 -0.464 0.358 -0.671 1.259 RESID 132 (S): 1.768 -0.131 0.399 0.080 -0.553 0.522 RESID 133 (T): -1.885 -0.093 -0.893 -0.527 0.099 -0.018 RESID 134 (T): -0.312 -0.192 0.462 0.411 -1.142 -0.113 RESID 135 (L): -0.310 0.562 1.341 -1.083 -0.826 0.466 RESID 136 (N): -0.806 0.126 -1.673 -1.586 -0.500 -0.421 RESID 137 (L): -2.712 0.145 ----- -2.154 -0.117 0.175 RESID 138 (C): 0.857 0.209 ----- -5.867 14.733 -0.527 RESID 139 (G): ----- ----- 4.686 0.480 ----- ----- RESID 140 (K): -2.253 -0.250 0.122 -0.383 -0.697 -0.033 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 73 Average Difference: 0.138 +/- 3.887 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 90 Average Difference: -0.030 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.460 ppm Count: 63 Average Difference: 0.141 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 92 Average Difference: 0.293 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 2.643 ppm Count: 84 Average Difference: -0.310 +/- 2.641 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 73 Average Difference: 0.006 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.543 0.687 RESID 27 (P): CB 32.050 32.050 32.335 -0.285 RESID 28 (D): N 120.030 120.030 121.384 -1.354 RESID 28 (D): C 176.130 176.130 176.132 -0.002 RESID 28 (D): CA 54.170 54.170 54.047 0.123 RESID 28 (D): CB 40.860 40.860 41.512 -0.652 RESID 28 (D): H 8.260 8.260 8.195 0.065 RESID 29 (L): N 123.030 123.030 121.236 1.794 RESID 29 (L): C 177.870 177.870 177.554 0.316 RESID 29 (L): CA 55.160 55.160 55.069 0.091 RESID 29 (L): CB 42.270 42.270 42.254 0.016 RESID 29 (L): H 8.120 8.120 8.343 -0.223 RESID 30 (G): N 109.350 109.350 109.842 -0.492 RESID 30 (G): CA 45.340 45.340 44.971 0.369 RESID 30 (G): H 8.410 8.410 8.321 0.089 RESID 44 (P): CA 63.590 63.590 62.529 1.061 RESID 44 (P): CB 31.990 31.990 32.187 -0.197 RESID 45 (A): N 122.140 122.140 121.017 1.123 RESID 45 (A): CA 52.670 52.670 51.636 1.034 RESID 45 (A): H 8.350 8.350 7.987 0.363 RESID 49 (P): HA 4.300 4.300 4.231 0.069 RESID 49 (P): CA 62.950 62.950 63.060 -0.111 RESID 49 (P): CB 31.990 31.990 32.152 -0.162 RESID 50 (V): N 124.190 124.190 121.194 2.996 RESID 50 (V): HA 4.320 4.320 4.329 -0.009 RESID 50 (V): CA 59.850 59.850 59.241 0.609 RESID 50 (V): CB 32.480 32.480 31.841 0.639 RESID 50 (V): H 8.070 8.070 8.270 -0.200 RESID 51 (P): HA 4.350 4.350 4.299 0.051 RESID 51 (P): CA 62.930 62.930 63.227 -0.297 RESID 51 (P): CB 31.980 31.980 32.193 -0.213 RESID 52 (L): N 124.500 124.500 121.253 3.247 RESID 52 (L): HA 4.490 4.490 4.279 0.211 RESID 52 (L): CA 52.890 52.890 53.788 -0.898 RESID 52 (L): CB 42.190 42.190 41.581 0.609 RESID 52 (L): H 8.360 8.360 8.205 0.155 RESID 53 (P): HA 4.410 4.410 4.512 -0.102 RESID 53 (P): CA 62.330 62.330 62.277 0.053 RESID 53 (P): CB 31.990 31.990 32.287 -0.297 RESID 54 (S): N 117.380 117.380 116.560 0.820 RESID 54 (S): HA 4.600 4.600 4.430 0.170 RESID 54 (S): CA 56.710 56.710 57.863 -1.153 RESID 54 (S): CB 62.500 62.500 62.850 -0.350 RESID 54 (S): H 8.400 8.400 8.353 0.047 RESID 55 (P): HA 4.550 4.550 4.544 0.006 RESID 55 (P): CA 62.540 62.540 62.380 0.160 RESID 55 (P): CB 32.620 32.620 32.370 0.250 RESID 57 (S): HA 4.420 4.420 4.253 0.167 RESID 57 (S): CA 57.580 57.580 59.959 -2.380 RESID 57 (S): CB 63.780 63.780 63.147 0.633 RESID 58 (N): HA 4.990 4.990 4.542 0.448 RESID 58 (N): C 172.230 172.230 174.103 -1.873 RESID 58 (N): CA 53.670 53.670 54.829 -1.159 RESID 58 (N): CB 37.850 37.850 37.209 0.641 RESID 59 (K): N 117.660 117.660 116.921 0.739 RESID 59 (K): HA 5.360 5.360 5.028 0.332 RESID 59 (K): C 175.120 175.120 174.288 0.832 RESID 59 (K): CA 54.860 54.860 55.745 -0.885 RESID 59 (K): CB 36.450 36.450 37.486 -1.036 RESID 59 (K): H 7.640 7.640 7.852 -0.212 RESID 60 (Q): N 120.680 120.680 118.943 1.737 RESID 60 (Q): HA 4.490 4.490 4.636 -0.146 RESID 60 (Q): C 173.640 173.640 173.234 0.406 RESID 60 (Q): CA 55.480 55.480 54.959 0.521 RESID 60 (Q): CB 33.990 33.990 34.202 -0.212 RESID 60 (Q): H 8.930 8.930 8.494 0.436 RESID 61 (D): N 126.170 126.170 121.550 4.620 RESID 61 (D): HA 5.050 5.050 4.851 0.199 RESID 61 (D): C 175.000 175.000 175.225 -0.225 RESID 61 (D): CA 54.880 54.880 54.372 0.508 RESID 61 (D): CB 40.770 40.770 41.554 -0.784 RESID 61 (D): H 8.540 8.540 8.589 -0.049 RESID 62 (I): N 121.100 121.100 125.066 -3.966 RESID 62 (I): HA 4.780 4.780 4.535 0.245 RESID 62 (I): C 171.480 171.480 173.616 -2.136 RESID 62 (I): CA 60.090 60.090 59.417 0.673 RESID 62 (I): CB 43.140 43.140 42.363 0.777 RESID 62 (I): H 8.970 8.970 8.414 0.556 RESID 63 (S): N 119.430 119.430 121.478 -2.048 RESID 63 (S): HA 4.680 4.680 4.534 0.146 RESID 63 (S): C 174.030 174.030 174.459 -0.429 RESID 63 (S): CA 56.550 56.550 56.686 -0.136 RESID 63 (S): CB 67.320 67.320 65.940 1.380 RESID 63 (S): H 8.520 8.520 8.006 0.514 RESID 64 (E): N 121.250 121.250 119.959 1.291 RESID 64 (E): HA 2.770 2.770 2.963 -0.193 RESID 64 (E): C 177.190 177.190 177.858 -0.668 RESID 64 (E): CA 58.590 58.590 58.880 -0.291 RESID 64 (E): CB 28.140 28.140 28.598 -0.458 RESID 64 (E): H 7.400 7.400 7.633 -0.233 RESID 65 (A): N 119.250 119.250 122.158 -2.908 RESID 65 (A): HA 3.860 3.860 3.870 -0.010 RESID 65 (A): C 179.630 179.630 179.123 0.507 RESID 65 (A): CA 53.810 53.810 54.680 -0.870 RESID 65 (A): CB 18.400 18.400 17.988 0.412 RESID 65 (A): H 7.700 7.700 8.245 -0.545 RESID 66 (N): N 112.360 112.360 115.395 -3.035 RESID 66 (N): HA 5.030 5.030 4.444 0.586 RESID 66 (N): C 174.580 174.580 176.950 -2.370 RESID 66 (N): CA 55.550 55.550 55.481 0.069 RESID 66 (N): CB 39.930 39.930 38.587 1.343 RESID 66 (N): H 7.960 7.960 7.442 0.518 RESID 67 (L): N 115.390 115.390 118.539 -3.149 RESID 67 (L): HA 4.650 4.650 4.250 0.400 RESID 67 (L): C 176.500 176.500 176.737 -0.237 RESID 67 (L): CA 54.350 54.350 56.174 -1.824 RESID 67 (L): CB 44.670 44.670 42.330 2.340 RESID 67 (L): H 7.050 7.050 7.494 -0.444 RESID 68 (A): N 125.680 125.680 120.364 5.316 RESID 68 (A): HA 3.890 3.890 3.743 0.147 RESID 68 (A): C 177.480 177.480 178.321 -0.841 RESID 68 (A): CA 53.550 53.550 53.413 0.137 RESID 68 (A): CB 17.150 17.150 17.133 0.017 RESID 68 (A): H 8.880 8.880 8.014 0.866 RESID 69 (Y): N 119.780 119.780 120.225 -0.445 RESID 69 (Y): HA 4.490 4.490 4.308 0.182 RESID 69 (Y): C 175.340 175.340 177.331 -1.991 RESID 69 (Y): CA 58.640 58.640 60.721 -2.081 RESID 69 (Y): CB 37.280 37.280 38.052 -0.772 RESID 69 (Y): H 7.420 7.420 8.461 -1.041 RESID 70 (L): N 118.820 118.820 116.785 2.035 RESID 70 (L): HA 4.290 4.290 4.162 0.128 RESID 70 (L): C 176.770 176.770 177.446 -0.676 RESID 70 (L): CA 53.880 53.880 55.548 -1.668 RESID 70 (L): CB 41.300 41.300 41.795 -0.495 RESID 70 (L): H 7.690 7.690 7.462 0.228 RESID 71 (W): N 124.110 124.110 122.719 1.391 RESID 71 (W): HA 4.590 4.590 4.538 0.052 RESID 71 (W): CA 54.150 54.150 56.015 -1.865 RESID 71 (W): CB 30.210 30.210 30.413 -0.203 RESID 71 (W): H 8.130 8.130 7.669 0.461 RESID 72 (P): HA 4.580 4.580 4.381 0.199 RESID 72 (P): CA 63.590 63.590 63.138 0.452 RESID 72 (P): CB 31.060 31.060 32.727 -1.667 RESID 73 (L): N 118.760 118.760 117.794 0.966 RESID 73 (L): HA 5.400 5.400 4.522 0.878 RESID 73 (L): C 176.620 176.620 178.262 -1.642 RESID 73 (L): CA 53.050 53.050 53.774 -0.724 RESID 73 (L): CB 44.260 44.260 43.121 1.139 RESID 73 (L): H 5.190 5.190 6.582 -1.392 RESID 74 (T): N 110.120 110.120 115.484 -5.364 RESID 74 (T): HA 4.250 4.250 4.233 0.017 RESID 74 (T): C 176.080 176.080 175.521 0.559 RESID 74 (T): CA 62.690 62.690 63.906 -1.216 RESID 74 (T): CB 67.930 67.930 69.198 -1.268 RESID 74 (T): H 9.010 9.010 8.639 0.371 RESID 75 (V): N 113.030 113.030 118.592 -5.562 RESID 75 (V): HA 4.810 4.810 4.184 0.626 RESID 75 (V): C 176.010 176.010 177.102 -1.092 RESID 75 (V): CA 59.100 59.100 62.701 -3.601 RESID 75 (V): CB 33.220 33.220 32.573 0.647 RESID 75 (V): H 6.660 6.660 7.542 -0.882 RESID 76 (D): N 119.590 119.590 123.334 -3.744 RESID 76 (D): HA 4.490 4.490 4.689 -0.199 RESID 76 (D): C 175.060 175.060 176.276 -1.216 RESID 76 (D): CA 55.110 55.110 57.035 -1.925 RESID 76 (D): CB 41.300 41.300 41.001 0.299 RESID 76 (D): H 8.770 8.770 9.091 -0.321 RESID 77 (H): N 113.300 113.300 111.991 1.309 RESID 77 (H): HA 5.090 5.090 4.717 0.373 RESID 77 (H): C 171.370 171.370 173.845 -2.475 RESID 77 (H): CA 55.590 55.590 54.566 1.024 RESID 77 (H): CB 30.190 30.190 32.576 -2.386 RESID 77 (H): H 7.650 7.650 7.682 -0.032 RESID 78 (G): N 101.350 101.350 105.648 -4.298 RESID 78 (G): C 172.110 172.110 172.143 -0.033 RESID 78 (G): CA 45.810 45.810 45.820 -0.010 RESID 78 (G): H 8.450 8.450 8.749 -0.299 RESID 79 (T): N 120.230 120.230 117.456 2.774 RESID 79 (T): HA 5.110 5.110 4.877 0.233 RESID 79 (T): C 172.920 172.920 173.884 -0.964 RESID 79 (T): CA 61.480 61.480 61.798 -0.318 RESID 79 (T): CB 72.130 72.130 70.831 1.299 RESID 79 (T): H 8.080 8.080 8.522 -0.442 RESID 80 (I): N 119.620 119.620 121.350 -1.730 RESID 80 (I): HA 5.140 5.140 4.915 0.225 RESID 80 (I): C 174.340 174.340 174.175 0.165 RESID 80 (I): CA 59.350 59.350 59.587 -0.237 RESID 80 (I): CB 39.550 39.550 39.730 -0.180 RESID 80 (I): H 8.970 8.970 8.676 0.294 RESID 81 (E): N 119.960 119.960 124.347 -4.387 RESID 81 (E): HA 5.000 5.000 5.098 -0.098 RESID 81 (E): C 176.130 176.130 174.961 1.169 RESID 81 (E): CA 54.560 54.560 54.877 -0.317 RESID 81 (E): CB 33.390 33.390 34.862 -1.472 RESID 81 (E): H 8.350 8.350 8.248 0.102 RESID 82 (C): N 123.110 123.110 121.800 1.310 RESID 82 (C): HA 4.930 4.930 5.050 -0.120 RESID 82 (C): C 174.430 174.430 174.676 -0.246 RESID 82 (C): CA 54.240 54.240 59.380 -5.140 RESID 82 (C): CB 43.720 43.720 26.820 16.900 RESID 82 (C): H 8.220 8.220 8.485 -0.265 RESID 83 (L): N 131.660 131.660 127.201 4.459 RESID 83 (L): HA 4.530 4.530 4.649 -0.119 RESID 83 (L): CA 53.900 53.900 53.252 0.648 RESID 83 (L): CB 40.200 40.200 42.476 -2.276 RESID 83 (L): H 8.910 8.910 8.074 0.836 RESID 84 (P): HA 4.370 4.370 4.247 0.123 RESID 84 (P): CA 63.190 63.190 64.836 -1.646 RESID 84 (P): CB 31.930 31.930 31.662 0.268 RESID 85 (S): N 117.620 117.620 113.591 4.029 RESID 85 (S): HA 3.870 3.870 4.434 -0.564 RESID 85 (S): C 174.350 174.350 173.704 0.646 RESID 85 (S): CA 58.970 58.970 58.855 0.115 RESID 85 (S): CB 63.820 63.820 63.119 0.701 RESID 85 (S): H 7.660 7.660 8.065 -0.405 RESID 86 (D): N 117.590 117.590 118.477 -0.887 RESID 86 (D): HA 4.140 4.140 4.330 -0.190 RESID 86 (D): C 174.480 174.480 173.846 0.634 RESID 86 (D): CA 54.980 54.980 55.566 -0.586 RESID 86 (D): CB 37.850 37.850 38.340 -0.490 RESID 86 (D): H 8.490 8.490 8.293 0.198 RESID 87 (N): N 117.160 117.160 116.270 0.890 RESID 87 (N): HA 4.530 4.530 4.986 -0.456 RESID 87 (N): CA 52.480 52.480 52.306 0.174 RESID 87 (N): CB 40.040 40.040 42.669 -2.629 RESID 87 (N): H 7.260 7.260 7.759 -0.499 RESID 88 (A): HA 4.730 4.730 4.787 -0.057 RESID 88 (A): C 174.620 174.620 176.278 -1.658 RESID 88 (A): CA 51.230 51.230 50.779 0.451 RESID 88 (A): CB 20.540 20.540 20.010 0.530 RESID 89 (V): N 116.580 116.580 117.457 -0.877 RESID 89 (V): HA 5.100 5.100 5.073 0.027 RESID 89 (V): C 172.750 172.750 173.559 -0.809 RESID 89 (V): CA 58.980 58.980 59.412 -0.432 RESID 89 (V): CB 36.220 36.220 35.514 0.706 RESID 89 (V): H 8.740 8.740 8.173 0.567 RESID 90 (F): N 120.300 120.300 123.660 -3.360 RESID 90 (F): HA 5.150 5.150 5.113 0.037 RESID 90 (F): C 172.910 172.910 173.548 -0.638 RESID 90 (F): CA 55.800 55.800 55.550 0.250 RESID 90 (F): CB 43.650 43.650 42.459 1.191 RESID 90 (F): H 8.950 8.950 8.966 -0.016 RESID 91 (V): N 129.020 129.020 128.420 0.600 RESID 91 (V): HA 4.460 4.460 4.603 -0.143 RESID 91 (V): C 175.910 175.910 174.056 1.854 RESID 91 (V): CA 60.780 60.780 60.575 0.205 RESID 91 (V): CB 32.020 32.020 33.975 -1.955 RESID 91 (V): H 9.090 9.090 8.641 0.449 RESID 92 (A): N 129.760 129.760 129.167 0.593 RESID 92 (A): HA 4.500 4.500 4.748 -0.248 RESID 92 (A): CA 50.850 50.850 48.603 2.247 RESID 92 (A): CB 18.050 18.050 19.367 -1.317 RESID 92 (A): H 8.680 8.680 8.462 0.218 RESID 93 (P): HA 4.160 4.160 4.070 0.090 RESID 93 (P): CA 65.400 65.400 65.075 0.325 RESID 93 (P): CB 31.940 31.940 31.610 0.330 RESID 94 (D): N 113.220 113.220 114.927 -1.707 RESID 94 (D): HA 4.420 4.420 4.469 -0.049 RESID 94 (D): C 176.980 176.980 177.476 -0.496 RESID 94 (D): CA 53.530 53.530 53.977 -0.447 RESID 94 (D): CB 39.580 39.580 39.859 -0.279 RESID 94 (D): H 7.890 7.890 7.800 0.090 RESID 95 (G): N 109.120 109.120 108.292 0.828 RESID 95 (G): C 174.440 174.440 174.350 0.090 RESID 95 (G): CA 44.560 44.560 45.139 -0.579 RESID 95 (G): H 8.500 8.500 8.146 0.354 RESID 96 (T): N 120.350 120.350 118.526 1.824 RESID 96 (T): HA 3.780 3.780 4.449 -0.669 RESID 96 (T): C 172.590 172.590 173.290 -0.700 RESID 96 (T): CA 64.660 64.660 61.923 2.737 RESID 96 (T): CB 68.330 68.330 70.037 -1.706 RESID 96 (T): H 8.100 8.100 8.399 -0.299 RESID 97 (T): N 122.660 122.660 121.351 1.309 RESID 97 (T): HA 4.590 4.590 4.732 -0.142 RESID 97 (T): C 173.000 173.000 173.859 -0.859 RESID 97 (T): CA 62.700 62.700 62.095 0.605 RESID 97 (T): CB 68.840 68.840 69.715 -0.875 RESID 97 (T): H 7.850 7.850 8.425 -0.575 RESID 98 (Y): N 122.890 122.890 125.862 -2.972 RESID 98 (Y): HA 4.940 4.940 5.233 -0.293 RESID 98 (Y): C 178.970 178.970 174.758 4.212 RESID 98 (Y): CA 56.510 56.510 56.124 0.386 RESID 98 (Y): CB 42.950 42.950 42.145 0.805 RESID 98 (Y): H 9.460 9.460 9.260 0.200 RESID 99 (A): N 121.760 121.760 123.470 -1.710 RESID 99 (A): HA 4.110 4.110 4.652 -0.542 RESID 99 (A): C 178.010 178.010 176.517 1.493 RESID 99 (A): CA 52.270 52.270 51.174 1.096 RESID 99 (A): CB 22.050 22.050 19.647 2.403 RESID 99 (A): H 9.110 9.110 8.852 0.258 RESID 100 (L): N 119.330 119.330 124.457 -5.127 RESID 100 (L): HA 4.470 4.470 4.218 0.252 RESID 100 (L): C 174.720 174.720 177.211 -2.491 RESID 100 (L): CA 54.140 54.140 56.913 -2.773 RESID 100 (L): CB 44.630 44.630 42.605 2.025 RESID 100 (L): H 8.950 8.950 8.424 0.526 RESID 101 (N): N 112.600 112.600 115.727 -3.127 RESID 101 (N): HA 4.920 4.920 4.905 0.015 RESID 101 (N): CA 49.930 49.930 51.401 -1.471 RESID 101 (N): CB 40.600 40.600 39.606 0.994 RESID 101 (N): H 7.550 7.550 7.740 -0.190 RESID 102 (D): HA 4.190 4.190 4.318 -0.128 RESID 102 (D): C 178.770 178.770 178.221 0.549 RESID 102 (D): CA 56.880 56.880 57.438 -0.558 RESID 102 (D): CB 39.980 39.980 40.385 -0.405 RESID 103 (R): N 119.370 119.370 119.906 -0.536 RESID 103 (R): HA 3.830 3.830 4.064 -0.234 RESID 103 (R): C 178.550 178.550 178.613 -0.063 RESID 103 (R): CA 59.380 59.380 58.835 0.545 RESID 103 (R): CB 29.500 29.500 29.896 -0.396 RESID 103 (R): H 7.970 7.970 8.216 -0.246 RESID 104 (A): N 120.110 120.110 121.709 -1.599 RESID 104 (A): HA 4.210 4.210 4.102 0.108 RESID 104 (A): C 179.510 179.510 179.216 0.294 RESID 104 (A): CA 54.750 54.750 55.310 -0.560 RESID 104 (A): CB 19.670 19.670 18.324 1.346 RESID 104 (A): H 7.610 7.610 8.590 -0.980 RESID 105 (E): N 120.460 120.460 119.570 0.890 RESID 105 (E): HA 4.710 4.710 4.310 0.400 RESID 105 (E): C 181.710 181.710 179.304 2.406 RESID 105 (E): CA 58.680 58.680 59.009 -0.329 RESID 105 (E): CB 29.490 29.490 29.699 -0.209 RESID 105 (E): H 7.750 7.750 7.783 -0.033 RESID 106 (K): N 121.980 121.980 120.145 1.835 RESID 106 (K): HA 4.020 4.020 4.102 -0.082 RESID 106 (K): C 177.890 177.890 178.018 -0.128 RESID 106 (K): CA 58.470 58.470 58.670 -0.200 RESID 106 (K): CB 31.730 31.730 32.477 -0.747 RESID 106 (K): H 8.380 8.380 7.957 0.423 RESID 107 (A): N 119.850 119.850 118.968 0.882 RESID 107 (A): HA 4.260 4.260 4.329 -0.069 RESID 107 (A): C 177.210 177.210 177.407 -0.197 RESID 107 (A): CA 52.270 52.270 52.010 0.260 RESID 107 (A): CB 18.740 18.740 18.858 -0.118 RESID 107 (A): H 7.400 7.400 7.578 -0.178 RESID 108 (G): N 104.560 104.560 106.431 -1.871 RESID 108 (G): C 174.300 174.300 174.249 0.051 RESID 108 (G): CA 44.610 44.610 45.041 -0.431 RESID 108 (G): H 7.560 7.560 7.794 -0.234 RESID 109 (H): N 122.550 122.550 120.150 2.400 RESID 109 (H): HA 4.770 4.770 4.942 -0.172 RESID 109 (H): CA 54.580 54.580 54.041 0.539 RESID 109 (H): CB 29.590 29.590 30.437 -0.847 RESID 109 (H): H 7.590 7.590 7.801 -0.211 RESID 111 (P): HA 4.560 4.560 4.725 -0.165 RESID 111 (P): CA 62.730 62.730 62.524 0.206 RESID 111 (P): CB 32.800 32.800 32.829 -0.029 RESID 112 (I): N 119.770 119.770 119.265 0.505 RESID 112 (I): HA 3.860 3.860 3.541 0.319 RESID 112 (I): C 172.800 172.800 177.626 -4.826 RESID 112 (I): CA 61.190 61.190 63.260 -2.070 RESID 112 (I): CB 40.440 40.440 37.302 3.138 RESID 112 (I): H 7.890 7.890 8.266 -0.376 RESID 113 (T): N 113.610 113.610 116.209 -2.599 RESID 113 (T): HA 3.010 3.010 3.982 -0.972 RESID 113 (T): CA 66.860 66.860 68.438 -1.578 RESID 113 (T): CB 66.920 66.920 67.658 -0.738 RESID 113 (T): H 7.070 7.070 8.539 -1.469 RESID 114 (P): HA 4.340 4.340 4.346 -0.006 RESID 114 (P): CA 66.080 66.080 64.992 1.088 RESID 114 (P): CB 32.080 32.080 31.616 0.465 RESID 115 (I): N 134.770 134.770 110.034 24.736 RESID 115 (I): HA 4.610 4.610 4.365 0.245 RESID 115 (I): C 174.800 174.800 174.966 -0.166 RESID 115 (I): CA 60.000 60.000 59.928 0.072 RESID 115 (I): CB 37.860 37.860 37.589 0.271 RESID 115 (I): H 7.510 7.510 7.576 -0.066 RESID 116 (R): N 120.890 120.890 121.975 -1.085 RESID 116 (R): HA 3.970 3.970 4.093 -0.123 RESID 116 (R): C 174.910 174.910 175.857 -0.947 RESID 116 (R): CA 57.780 57.780 55.854 1.926 RESID 116 (R): CB 31.870 31.870 31.334 0.536 RESID 116 (R): H 7.280 7.280 7.471 -0.191 RESID 117 (A): N 125.400 125.400 128.841 -3.441 RESID 117 (A): HA 4.230 4.230 4.340 -0.110 RESID 117 (A): C 176.290 176.290 176.416 -0.126 RESID 117 (A): CA 50.780 50.780 51.520 -0.740 RESID 117 (A): CB 20.290 20.290 20.481 -0.191 RESID 117 (A): H 8.150 8.150 8.403 -0.253 RESID 118 (K): N 119.890 119.890 121.477 -1.587 RESID 118 (K): HA 4.590 4.590 4.073 0.517 RESID 118 (K): C 177.400 177.400 176.656 0.744 RESID 118 (K): CA 55.670 55.670 55.877 -0.207 RESID 118 (K): CB 34.510 34.510 33.592 0.918 RESID 118 (K): H 8.360 8.360 8.272 0.088 RESID 119 (G): N 108.630 108.630 108.990 -0.360 RESID 119 (G): CA 43.610 43.610 44.193 -0.583 RESID 119 (G): H 8.320 8.320 8.323 -0.003 RESID 124 (Y): HA 4.900 4.900 4.773 0.127 RESID 124 (Y): C 177.430 177.430 175.994 1.436 RESID 124 (Y): CA 57.970 57.970 56.379 1.591 RESID 124 (Y): CB 38.650 38.650 41.240 -2.590 RESID 125 (I): N 123.670 123.670 124.585 -0.915 RESID 125 (I): HA 3.840 3.840 4.083 -0.243 RESID 125 (I): CA 61.730 61.730 61.781 -0.051 RESID 125 (I): CB 38.510 38.510 38.403 0.107 RESID 125 (I): H 8.340 8.340 8.042 0.298 RESID 126 (S): HA 4.070 4.070 4.371 -0.301 RESID 126 (S): C 176.290 176.290 174.955 1.335 RESID 126 (S): CA 59.190 59.190 59.298 -0.108 RESID 126 (S): CB 63.200 63.200 63.797 -0.597 RESID 127 (L): N 127.030 127.030 124.434 2.596 RESID 127 (L): HA 3.940 3.940 4.390 -0.450 RESID 127 (L): C 176.660 176.660 178.156 -1.496 RESID 127 (L): CA 55.110 55.110 54.579 0.531 RESID 127 (L): CB 42.930 42.930 41.625 1.305 RESID 127 (L): H 8.790 8.790 8.367 0.423 RESID 128 (G): N 106.600 106.600 108.989 -2.389 RESID 128 (G): CA 48.530 48.530 47.640 0.890 RESID 128 (G): H 8.450 8.450 8.297 0.153 RESID 129 (A): HA 4.230 4.230 4.065 0.165 RESID 129 (A): C 180.410 180.410 179.410 1.000 RESID 129 (A): CA 54.920 54.920 54.524 0.396 RESID 129 (A): CB 19.130 19.130 18.317 0.813 RESID 130 (L): N 122.550 122.550 120.508 2.042 RESID 130 (L): HA 3.920 3.920 4.037 -0.117 RESID 130 (L): C 179.020 179.020 178.488 0.532 RESID 130 (L): CA 57.630 57.630 57.421 0.209 RESID 130 (L): CB 42.140 42.140 41.625 0.515 RESID 130 (L): H 8.040 8.040 7.455 0.585 RESID 131 (L): N 121.910 121.910 119.429 2.481 RESID 131 (L): HA 3.920 3.920 3.909 0.011 RESID 131 (L): C 177.910 177.910 178.413 -0.503 RESID 131 (L): CA 58.570 58.570 58.195 0.375 RESID 131 (L): CB 40.720 40.720 41.443 -0.723 RESID 131 (L): H 9.060 9.060 7.933 1.127 RESID 132 (S): N 115.530 115.530 114.207 1.323 RESID 132 (S): HA 3.970 3.970 4.112 -0.142 RESID 132 (S): C 177.140 177.140 176.955 0.185 RESID 132 (S): CA 62.340 62.340 62.261 0.078 RESID 132 (S): CB 62.370 62.370 62.526 -0.156 RESID 132 (S): H 8.730 8.730 8.310 0.420 RESID 133 (T): N 116.960 116.960 119.271 -2.311 RESID 133 (T): HA 3.860 3.860 4.067 -0.207 RESID 133 (T): C 175.670 175.670 176.772 -1.102 RESID 133 (T): CA 66.930 66.930 67.403 -0.473 RESID 133 (T): CB 68.880 68.880 68.416 0.464 RESID 133 (T): H 7.750 7.750 7.837 -0.087 RESID 134 (T): N 118.830 118.830 118.936 -0.106 RESID 134 (T): HA 3.780 3.780 4.068 -0.288 RESID 134 (T): C 176.750 176.750 176.200 0.550 RESID 134 (T): CA 67.650 67.650 66.768 0.882 RESID 134 (T): CB 67.560 67.560 68.409 -0.849 RESID 134 (T): H 7.570 7.570 7.715 -0.145 RESID 135 (L): N 121.420 121.420 121.766 -0.346 RESID 135 (L): HA 4.490 4.490 3.917 0.573 RESID 135 (L): C 180.050 180.050 178.939 1.111 RESID 135 (L): CA 57.010 57.010 58.288 -1.278 RESID 135 (L): CB 40.610 40.610 41.373 -0.763 RESID 135 (L): H 8.650 8.650 8.249 0.401 RESID 136 (N): N 117.010 117.010 117.365 -0.355 RESID 136 (N): HA 4.540 4.540 4.445 0.095 RESID 136 (N): C 175.980 175.980 177.657 -1.677 RESID 136 (N): CA 54.770 54.770 55.873 -1.103 RESID 136 (N): CB 38.440 38.440 38.553 -0.113 RESID 136 (N): H 7.360 7.360 7.788 -0.428 RESID 137 (L): N 116.940 116.940 119.735 -2.795 RESID 137 (L): HA 4.160 4.160 3.982 0.178 RESID 137 (L): CA 55.430 55.430 57.772 -2.342 RESID 137 (L): CB 41.570 41.570 41.622 -0.052 RESID 137 (L): H 7.810 7.810 7.561 0.249 RESID 138 (C): N 115.430 115.430 114.704 0.726 RESID 138 (C): HA 4.410 4.410 4.236 0.174 RESID 138 (C): CA 55.480 55.480 60.992 -5.512 RESID 138 (C): CB 41.200 41.200 26.471 14.729 RESID 138 (C): H 7.450 7.450 7.899 -0.449 RESID 139 (G): C 178.800 178.800 174.021 4.779 RESID 139 (G): CA 45.500 45.500 45.225 0.275 RESID 140 (K): N 119.830 119.830 121.902 -2.072 RESID 140 (K): HA 4.320 4.320 4.413 -0.093 RESID 140 (K): C 175.820 175.820 177.022 -1.202 RESID 140 (K): CA 55.680 55.680 56.183 -0.503 RESID 140 (K): CB 32.800 32.800 33.329 -0.529 RESID 140 (K): H 7.760 7.760 7.437 0.323 N HA C CA CB H RESID 28 (D): -1.354 ----- -0.002 0.123 -0.652 0.065 RESID 29 (L): 1.794 ----- 0.316 0.091 0.016 -0.223 RESID 30 (G): -0.492 ----- ----- 0.369 ----- 0.089 RESID 44 (P): ----- ----- ----- 1.061 -0.197 ----- RESID 45 (A): 1.123 ----- ----- 1.034 ----- 0.363 RESID 49 (P): ----- 0.069 ----- -0.111 -0.162 ----- RESID 50 (V): 2.996 -0.009 ----- 0.609 0.639 -0.200 RESID 51 (P): ----- 0.051 ----- -0.297 -0.213 ----- RESID 52 (L): 3.247 0.211 ----- -0.898 0.609 0.155 RESID 53 (P): ----- -0.102 ----- 0.053 -0.297 ----- RESID 54 (S): 0.820 0.170 ----- -1.153 -0.350 0.047 RESID 55 (P): ----- 0.006 ----- 0.160 0.250 ----- RESID 57 (S): ----- 0.167 ----- -2.380 0.633 ----- RESID 58 (N): ----- 0.448 -1.873 -1.159 0.641 ----- RESID 59 (K): 0.739 0.332 0.832 -0.885 -1.036 -0.212 RESID 60 (Q): 1.737 -0.146 0.406 0.521 -0.212 0.436 RESID 61 (D): 4.620 0.199 -0.225 0.508 -0.784 -0.049 RESID 62 (I): -3.966 0.245 -2.136 0.673 0.777 0.556 RESID 63 (S): -2.048 0.146 -0.429 -0.136 1.380 0.514 RESID 64 (E): 1.291 -0.193 -0.668 -0.291 -0.458 -0.233 RESID 65 (A): -2.908 -0.010 0.507 -0.870 0.412 -0.545 RESID 66 (N): -3.035 0.586 -2.370 0.069 1.343 0.518 RESID 67 (L): -3.149 0.400 -0.237 -1.824 2.340 -0.444 RESID 68 (A): 5.316 0.147 -0.841 0.137 0.017 0.866 RESID 69 (Y): -0.445 0.182 -1.991 -2.081 -0.772 -1.041 RESID 70 (L): 2.035 0.128 -0.676 -1.668 -0.495 0.228 RESID 71 (W): 1.391 0.052 ----- -1.865 -0.203 0.461 RESID 72 (P): ----- 0.199 ----- 0.452 -1.667 ----- RESID 73 (L): 0.966 0.878 -1.642 -0.724 1.139 -1.392 RESID 74 (T): -5.364 0.017 0.559 -1.216 -1.268 0.371 RESID 75 (V): -5.562 0.626 -1.092 -3.601 0.647 -0.882 RESID 76 (D): -3.744 -0.199 -1.216 -1.925 0.299 -0.321 RESID 77 (H): 1.309 0.373 -2.475 1.024 -2.386 -0.032 RESID 78 (G): -4.298 ----- -0.033 -0.010 ----- -0.299 RESID 79 (T): 2.774 0.233 -0.964 -0.318 1.299 -0.442 RESID 80 (I): -1.730 0.225 0.165 -0.237 -0.180 0.294 RESID 81 (E): -4.387 -0.098 1.169 -0.317 -1.472 0.102 RESID 82 (C): 1.310 -0.120 -0.246 -5.140 16.900 -0.265 RESID 83 (L): 4.459 -0.119 ----- 0.648 -2.276 0.836 RESID 84 (P): ----- 0.123 ----- -1.646 0.268 ----- RESID 85 (S): 4.029 -0.564 0.646 0.115 0.701 -0.405 RESID 86 (D): -0.887 -0.190 0.634 -0.586 -0.490 0.198 RESID 87 (N): 0.890 -0.456 ----- 0.174 -2.629 -0.499 RESID 88 (A): ----- -0.057 -1.658 0.451 0.530 ----- RESID 89 (V): -0.877 0.027 -0.809 -0.432 0.706 0.567 RESID 90 (F): -3.360 0.037 -0.638 0.250 1.191 -0.016 RESID 91 (V): 0.600 -0.143 1.854 0.205 -1.955 0.449 RESID 92 (A): 0.593 -0.248 ----- 2.247 -1.317 0.218 RESID 93 (P): ----- 0.090 ----- 0.325 0.330 ----- RESID 94 (D): -1.707 -0.049 -0.496 -0.447 -0.279 0.090 RESID 95 (G): 0.828 ----- 0.090 -0.579 ----- 0.354 RESID 96 (T): 1.824 -0.669 -0.700 2.737 -1.706 -0.299 RESID 97 (T): 1.309 -0.142 -0.859 0.605 -0.875 -0.575 RESID 98 (Y): -2.972 -0.293 4.212 0.386 0.805 0.200 RESID 99 (A): -1.710 -0.542 1.493 1.096 2.403 0.258 RESID 100 (L): -5.127 0.252 -2.491 -2.773 2.025 0.526 RESID 101 (N): -3.127 0.015 ----- -1.471 0.994 -0.190 RESID 102 (D): ----- -0.128 0.549 -0.558 -0.405 ----- RESID 103 (R): -0.536 -0.234 -0.063 0.545 -0.396 -0.246 RESID 104 (A): -1.599 0.108 0.294 -0.560 1.346 -0.980 RESID 105 (E): 0.890 0.400 2.406 -0.329 -0.209 -0.033 RESID 106 (K): 1.835 -0.082 -0.128 -0.200 -0.747 0.423 RESID 107 (A): 0.882 -0.069 -0.197 0.260 -0.118 -0.178 RESID 108 (G): -1.871 ----- 0.051 -0.431 ----- -0.234 RESID 109 (H): 2.400 -0.172 ----- 0.539 -0.847 -0.211 RESID 111 (P): ----- -0.165 ----- 0.206 -0.029 ----- RESID 112 (I): 0.505 0.319 -4.826 -2.070 3.138 -0.376 RESID 113 (T): -2.599 -0.972 ----- -1.578 -0.738 -1.469 RESID 114 (P): ----- -0.006 ----- 1.088 0.465 ----- RESID 115 (I): 24.736 0.245 -0.166 0.072 0.271 -0.066 RESID 116 (R): -1.085 -0.123 -0.947 1.926 0.536 -0.191 RESID 117 (A): -3.441 -0.110 -0.126 -0.740 -0.191 -0.253 RESID 118 (K): -1.587 0.517 0.744 -0.207 0.918 0.088 RESID 119 (G): -0.360 ----- ----- -0.583 ----- -0.003 RESID 124 (Y): ----- 0.127 1.436 1.591 -2.590 ----- RESID 125 (I): -0.915 -0.243 ----- -0.051 0.107 0.298 RESID 126 (S): ----- -0.301 1.335 -0.108 -0.597 ----- RESID 127 (L): 2.596 -0.450 -1.496 0.531 1.305 0.423 RESID 128 (G): -2.389 ----- ----- 0.890 ----- 0.153 RESID 129 (A): ----- 0.165 1.000 0.396 0.813 ----- RESID 130 (L): 2.042 -0.117 0.532 0.209 0.515 0.585 RESID 131 (L): 2.481 0.011 -0.503 0.375 -0.723 1.127 RESID 132 (S): 1.323 -0.142 0.185 0.078 -0.156 0.420 RESID 133 (T): -2.311 -0.207 -1.102 -0.473 0.464 -0.087 RESID 134 (T): -0.106 -0.288 0.550 0.882 -0.849 -0.145 RESID 135 (L): -0.346 0.573 1.111 -1.278 -0.763 0.401 RESID 136 (N): -0.355 0.095 -1.677 -1.103 -0.113 -0.428 RESID 137 (L): -2.795 0.178 ----- -2.342 -0.052 0.249 RESID 138 (C): 0.726 0.174 ----- -5.512 14.729 -0.449 RESID 139 (G): ----- ----- 4.779 0.275 ----- ----- RESID 140 (K): -2.072 -0.093 -1.202 -0.503 -0.529 0.323 DATA CS_STAT_INFO N RMS: 3.818 ppm Count: 73 Average Difference: -0.025 +/- 3.844 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 90 Average Difference: -0.022 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.486 ppm Count: 63 Average Difference: 0.180 +/- 1.487 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 92 Average Difference: 0.315 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 2.666 ppm Count: 84 Average Difference: -0.348 +/- 2.659 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 73 Average Difference: 0.009 +/- 0.481 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.111 0.118 RESID 27 (P): CB 32.050 32.050 31.776 0.274 RESID 28 (D): N 120.030 120.030 123.501 -3.471 RESID 28 (D): C 176.130 176.130 176.125 0.005 RESID 28 (D): CA 54.170 54.170 54.188 -0.018 RESID 28 (D): CB 40.860 40.860 41.385 -0.525 RESID 28 (D): H 8.260 8.260 8.269 -0.009 RESID 29 (L): N 123.030 123.030 121.741 1.289 RESID 29 (L): C 177.870 177.870 178.068 -0.198 RESID 29 (L): CA 55.160 55.160 54.779 0.381 RESID 29 (L): CB 42.270 42.270 42.642 -0.372 RESID 29 (L): H 8.120 8.120 8.206 -0.085 RESID 30 (G): N 109.350 109.350 109.748 -0.398 RESID 30 (G): CA 45.340 45.340 44.816 0.524 RESID 30 (G): H 8.410 8.410 8.367 0.043 RESID 44 (P): CA 63.590 63.590 62.169 1.421 RESID 44 (P): CB 31.990 31.990 32.447 -0.457 RESID 45 (A): N 122.140 122.140 120.969 1.171 RESID 45 (A): CA 52.670 52.670 51.826 0.844 RESID 45 (A): H 8.350 8.350 7.937 0.413 RESID 49 (P): HA 4.300 4.300 4.257 0.043 RESID 49 (P): CA 62.950 62.950 63.253 -0.303 RESID 49 (P): CB 31.990 31.990 32.127 -0.137 RESID 50 (V): N 124.190 124.190 124.643 -0.453 RESID 50 (V): HA 4.320 4.320 4.312 0.008 RESID 50 (V): CA 59.850 59.850 59.741 0.109 RESID 50 (V): CB 32.480 32.480 32.039 0.441 RESID 50 (V): H 8.070 8.070 8.129 -0.059 RESID 51 (P): HA 4.350 4.350 4.298 0.052 RESID 51 (P): CA 62.930 62.930 63.031 -0.101 RESID 51 (P): CB 31.980 31.980 32.178 -0.198 RESID 52 (L): N 124.500 124.500 121.672 2.828 RESID 52 (L): HA 4.490 4.490 4.263 0.227 RESID 52 (L): CA 52.890 52.890 53.864 -0.974 RESID 52 (L): CB 42.190 42.190 41.604 0.586 RESID 52 (L): H 8.360 8.360 8.194 0.166 RESID 53 (P): HA 4.410 4.410 4.498 -0.088 RESID 53 (P): CA 62.330 62.330 62.622 -0.292 RESID 53 (P): CB 31.990 31.990 32.157 -0.167 RESID 54 (S): N 117.380 117.380 117.559 -0.179 RESID 54 (S): HA 4.600 4.600 4.371 0.229 RESID 54 (S): CA 56.710 56.710 57.513 -0.803 RESID 54 (S): CB 62.500 62.500 63.251 -0.751 RESID 54 (S): H 8.400 8.400 8.256 0.144 RESID 55 (P): HA 4.550 4.550 4.631 -0.081 RESID 55 (P): CA 62.540 62.540 62.457 0.083 RESID 55 (P): CB 32.620 32.620 32.254 0.366 RESID 57 (S): HA 4.420 4.420 4.251 0.169 RESID 57 (S): CA 57.580 57.580 60.115 -2.535 RESID 57 (S): CB 63.780 63.780 63.163 0.616 RESID 58 (N): HA 4.990 4.990 4.508 0.482 RESID 58 (N): C 172.230 172.230 173.946 -1.716 RESID 58 (N): CA 53.670 53.670 54.783 -1.113 RESID 58 (N): CB 37.850 37.850 37.880 -0.030 RESID 59 (K): N 117.660 117.660 116.534 1.126 RESID 59 (K): HA 5.360 5.360 5.100 0.260 RESID 59 (K): C 175.120 175.120 174.300 0.820 RESID 59 (K): CA 54.860 54.860 55.579 -0.719 RESID 59 (K): CB 36.450 36.450 37.378 -0.928 RESID 59 (K): H 7.640 7.640 7.784 -0.144 RESID 60 (Q): N 120.680 120.680 119.064 1.616 RESID 60 (Q): HA 4.490 4.490 4.644 -0.154 RESID 60 (Q): C 173.640 173.640 173.261 0.379 RESID 60 (Q): CA 55.480 55.480 54.883 0.597 RESID 60 (Q): CB 33.990 33.990 34.199 -0.208 RESID 60 (Q): H 8.930 8.930 8.538 0.392 RESID 61 (D): N 126.170 126.170 121.624 4.546 RESID 61 (D): HA 5.050 5.050 4.851 0.199 RESID 61 (D): C 175.000 175.000 175.231 -0.231 RESID 61 (D): CA 54.880 54.880 54.357 0.523 RESID 61 (D): CB 40.770 40.770 41.542 -0.772 RESID 61 (D): H 8.540 8.540 8.592 -0.052 RESID 62 (I): N 121.100 121.100 125.242 -4.142 RESID 62 (I): HA 4.780 4.780 4.580 0.200 RESID 62 (I): C 171.480 171.480 173.594 -2.114 RESID 62 (I): CA 60.090 60.090 59.578 0.512 RESID 62 (I): CB 43.140 43.140 42.531 0.609 RESID 62 (I): H 8.970 8.970 8.397 0.573 RESID 63 (S): N 119.430 119.430 121.187 -1.757 RESID 63 (S): HA 4.680 4.680 4.531 0.149 RESID 63 (S): C 174.030 174.030 174.369 -0.339 RESID 63 (S): CA 56.550 56.550 56.509 0.041 RESID 63 (S): CB 67.320 67.320 66.044 1.276 RESID 63 (S): H 8.520 8.520 7.975 0.545 RESID 64 (E): N 121.250 121.250 120.047 1.203 RESID 64 (E): HA 2.770 2.770 2.964 -0.194 RESID 64 (E): C 177.190 177.190 177.860 -0.670 RESID 64 (E): CA 58.590 58.590 58.843 -0.253 RESID 64 (E): CB 28.140 28.140 28.645 -0.505 RESID 64 (E): H 7.400 7.400 7.643 -0.243 RESID 65 (A): N 119.250 119.250 121.514 -2.264 RESID 65 (A): HA 3.860 3.860 3.831 0.029 RESID 65 (A): C 179.630 179.630 179.528 0.102 RESID 65 (A): CA 53.810 53.810 55.065 -1.255 RESID 65 (A): CB 18.400 18.400 18.277 0.123 RESID 65 (A): H 7.700 7.700 8.305 -0.605 RESID 66 (N): N 112.360 112.360 116.359 -3.999 RESID 66 (N): HA 5.030 5.030 4.499 0.531 RESID 66 (N): C 174.580 174.580 177.382 -2.802 RESID 66 (N): CA 55.550 55.550 55.686 -0.136 RESID 66 (N): CB 39.930 39.930 38.493 1.437 RESID 66 (N): H 7.960 7.960 7.496 0.464 RESID 67 (L): N 115.390 115.390 118.752 -3.362 RESID 67 (L): HA 4.650 4.650 4.226 0.424 RESID 67 (L): C 176.500 176.500 176.927 -0.427 RESID 67 (L): CA 54.350 54.350 56.162 -1.812 RESID 67 (L): CB 44.670 44.670 42.039 2.631 RESID 67 (L): H 7.050 7.050 7.602 -0.552 RESID 68 (A): N 125.680 125.680 120.558 5.122 RESID 68 (A): HA 3.890 3.890 3.898 -0.008 RESID 68 (A): C 177.480 177.480 178.044 -0.564 RESID 68 (A): CA 53.550 53.550 53.479 0.071 RESID 68 (A): CB 17.150 17.150 17.316 -0.166 RESID 68 (A): H 8.880 8.880 8.014 0.866 RESID 69 (Y): N 119.780 119.780 121.637 -1.857 RESID 69 (Y): HA 4.490 4.490 4.279 0.211 RESID 69 (Y): C 175.340 175.340 176.765 -1.425 RESID 69 (Y): CA 58.640 58.640 60.752 -2.112 RESID 69 (Y): CB 37.280 37.280 38.305 -1.025 RESID 69 (Y): H 7.420 7.420 8.724 -1.304 RESID 70 (L): N 118.820 118.820 118.315 0.505 RESID 70 (L): HA 4.290 4.290 4.104 0.186 RESID 70 (L): C 176.770 176.770 177.135 -0.365 RESID 70 (L): CA 53.880 53.880 56.226 -2.346 RESID 70 (L): CB 41.300 41.300 42.006 -0.706 RESID 70 (L): H 7.690 7.690 7.584 0.106 RESID 71 (W): N 124.110 124.110 121.554 2.556 RESID 71 (W): HA 4.590 4.590 4.500 0.090 RESID 71 (W): CA 54.150 54.150 56.133 -1.983 RESID 71 (W): CB 30.210 30.210 30.055 0.155 RESID 71 (W): H 8.130 8.130 7.634 0.496 RESID 72 (P): HA 4.580 4.580 4.282 0.298 RESID 72 (P): CA 63.590 63.590 63.089 0.501 RESID 72 (P): CB 31.060 31.060 32.730 -1.671 RESID 73 (L): N 118.760 118.760 117.921 0.839 RESID 73 (L): HA 5.400 5.400 4.544 0.856 RESID 73 (L): C 176.620 176.620 178.174 -1.554 RESID 73 (L): CA 53.050 53.050 53.742 -0.692 RESID 73 (L): CB 44.260 44.260 43.075 1.185 RESID 73 (L): H 5.190 5.190 6.517 -1.327 RESID 74 (T): N 110.120 110.120 115.078 -4.958 RESID 74 (T): HA 4.250 4.250 4.195 0.055 RESID 74 (T): C 176.080 176.080 175.651 0.429 RESID 74 (T): CA 62.690 62.690 64.174 -1.484 RESID 74 (T): CB 67.930 67.930 69.189 -1.260 RESID 74 (T): H 9.010 9.010 8.635 0.375 RESID 75 (V): N 113.030 113.030 118.256 -5.226 RESID 75 (V): HA 4.810 4.810 4.150 0.660 RESID 75 (V): C 176.010 176.010 177.314 -1.304 RESID 75 (V): CA 59.100 59.100 62.639 -3.539 RESID 75 (V): CB 33.220 33.220 32.413 0.807 RESID 75 (V): H 6.660 6.660 7.593 -0.933 RESID 76 (D): N 119.590 119.590 124.478 -4.888 RESID 76 (D): HA 4.490 4.490 4.685 -0.195 RESID 76 (D): C 175.060 175.060 176.128 -1.068 RESID 76 (D): CA 55.110 55.110 57.197 -2.087 RESID 76 (D): CB 41.300 41.300 41.186 0.114 RESID 76 (D): H 8.770 8.770 9.028 -0.258 RESID 77 (H): N 113.300 113.300 112.004 1.296 RESID 77 (H): HA 5.090 5.090 4.712 0.378 RESID 77 (H): C 171.370 171.370 173.857 -2.487 RESID 77 (H): CA 55.590 55.590 54.547 1.042 RESID 77 (H): CB 30.190 30.190 32.599 -2.409 RESID 77 (H): H 7.650 7.650 7.680 -0.030 RESID 78 (G): N 101.350 101.350 105.831 -4.481 RESID 78 (G): C 172.110 172.110 172.233 -0.123 RESID 78 (G): CA 45.810 45.810 45.858 -0.048 RESID 78 (G): H 8.450 8.450 8.772 -0.322 RESID 79 (T): N 120.230 120.230 117.127 3.103 RESID 79 (T): HA 5.110 5.110 4.889 0.221 RESID 79 (T): C 172.920 172.920 173.979 -1.059 RESID 79 (T): CA 61.480 61.480 61.708 -0.228 RESID 79 (T): CB 72.130 72.130 70.481 1.649 RESID 79 (T): H 8.080 8.080 8.471 -0.391 RESID 80 (I): N 119.620 119.620 121.085 -1.465 RESID 80 (I): HA 5.140 5.140 4.916 0.224 RESID 80 (I): C 174.340 174.340 174.396 -0.056 RESID 80 (I): CA 59.350 59.350 59.726 -0.376 RESID 80 (I): CB 39.550 39.550 39.748 -0.198 RESID 80 (I): H 8.970 8.970 8.670 0.300 RESID 81 (E): N 119.960 119.960 124.478 -4.518 RESID 81 (E): HA 5.000 5.000 5.125 -0.125 RESID 81 (E): C 176.130 176.130 175.098 1.032 RESID 81 (E): CA 54.560 54.560 54.800 -0.240 RESID 81 (E): CB 33.390 33.390 34.968 -1.578 RESID 81 (E): H 8.350 8.350 8.268 0.082 RESID 82 (C): N 123.110 123.110 121.955 1.155 RESID 82 (C): HA 4.930 4.930 5.020 -0.090 RESID 82 (C): C 174.430 174.430 174.462 -0.032 RESID 82 (C): CA 54.240 54.240 59.092 -4.852 RESID 82 (C): CB 43.720 43.720 26.601 17.119 RESID 82 (C): H 8.220 8.220 8.400 -0.180 RESID 83 (L): N 131.660 131.660 126.006 5.654 RESID 83 (L): HA 4.530 4.530 4.769 -0.239 RESID 83 (L): CA 53.900 53.900 52.555 1.345 RESID 83 (L): CB 40.200 40.200 42.526 -2.326 RESID 83 (L): H 8.910 8.910 7.912 0.998 RESID 84 (P): HA 4.370 4.370 4.287 0.083 RESID 84 (P): CA 63.190 63.190 64.975 -1.785 RESID 84 (P): CB 31.930 31.930 31.797 0.133 RESID 85 (S): N 117.620 117.620 113.735 3.885 RESID 85 (S): HA 3.870 3.870 4.461 -0.591 RESID 85 (S): C 174.350 174.350 174.014 0.336 RESID 85 (S): CA 58.970 58.970 58.859 0.111 RESID 85 (S): CB 63.820 63.820 63.129 0.691 RESID 85 (S): H 7.660 7.660 8.217 -0.557 RESID 86 (D): N 117.590 117.590 118.077 -0.487 RESID 86 (D): HA 4.140 4.140 4.329 -0.189 RESID 86 (D): C 174.480 174.480 174.013 0.467 RESID 86 (D): CA 54.980 54.980 55.723 -0.743 RESID 86 (D): CB 37.850 37.850 38.736 -0.886 RESID 86 (D): H 8.490 8.490 8.383 0.107 RESID 87 (N): N 117.160 117.160 113.594 3.566 RESID 87 (N): HA 4.530 4.530 5.110 -0.580 RESID 87 (N): CA 52.480 52.480 51.687 0.793 RESID 87 (N): CB 40.040 40.040 41.455 -1.415 RESID 87 (N): H 7.260 7.260 7.616 -0.356 RESID 88 (A): HA 4.730 4.730 4.681 0.049 RESID 88 (A): C 174.620 174.620 176.230 -1.610 RESID 88 (A): CA 51.230 51.230 50.830 0.400 RESID 88 (A): CB 20.540 20.540 20.346 0.195 RESID 89 (V): N 116.580 116.580 118.587 -2.007 RESID 89 (V): HA 5.100 5.100 5.066 0.034 RESID 89 (V): C 172.750 172.750 173.490 -0.740 RESID 89 (V): CA 58.980 58.980 58.995 -0.015 RESID 89 (V): CB 36.220 36.220 35.284 0.936 RESID 89 (V): H 8.740 8.740 8.298 0.442 RESID 90 (F): N 120.300 120.300 123.396 -3.096 RESID 90 (F): HA 5.150 5.150 5.039 0.111 RESID 90 (F): C 172.910 172.910 173.618 -0.708 RESID 90 (F): CA 55.800 55.800 55.510 0.290 RESID 90 (F): CB 43.650 43.650 42.322 1.328 RESID 90 (F): H 8.950 8.950 9.028 -0.078 RESID 91 (V): N 129.020 129.020 127.954 1.066 RESID 91 (V): HA 4.460 4.460 4.650 -0.190 RESID 91 (V): C 175.910 175.910 174.133 1.777 RESID 91 (V): CA 60.780 60.780 59.485 1.295 RESID 91 (V): CB 32.020 32.020 33.338 -1.318 RESID 91 (V): H 9.090 9.090 8.618 0.472 RESID 92 (A): N 129.760 129.760 129.976 -0.216 RESID 92 (A): HA 4.500 4.500 4.724 -0.224 RESID 92 (A): CA 50.850 50.850 48.682 2.168 RESID 92 (A): CB 18.050 18.050 19.578 -1.528 RESID 92 (A): H 8.680 8.680 8.426 0.254 RESID 93 (P): HA 4.160 4.160 4.067 0.093 RESID 93 (P): CA 65.400 65.400 65.074 0.326 RESID 93 (P): CB 31.940 31.940 31.607 0.333 RESID 94 (D): N 113.220 113.220 114.955 -1.735 RESID 94 (D): HA 4.420 4.420 4.465 -0.045 RESID 94 (D): C 176.980 176.980 177.476 -0.496 RESID 94 (D): CA 53.530 53.530 53.980 -0.451 RESID 94 (D): CB 39.580 39.580 39.853 -0.273 RESID 94 (D): H 7.890 7.890 7.801 0.089 RESID 95 (G): N 109.120 109.120 108.586 0.534 RESID 95 (G): C 174.440 174.440 174.362 0.078 RESID 95 (G): CA 44.560 44.560 45.065 -0.505 RESID 95 (G): H 8.500 8.500 8.151 0.349 RESID 96 (T): N 120.350 120.350 117.966 2.384 RESID 96 (T): HA 3.780 3.780 4.392 -0.612 RESID 96 (T): C 172.590 172.590 173.457 -0.867 RESID 96 (T): CA 64.660 64.660 62.494 2.166 RESID 96 (T): CB 68.330 68.330 70.146 -1.816 RESID 96 (T): H 8.100 8.100 8.465 -0.365 RESID 97 (T): N 122.660 122.660 121.582 1.078 RESID 97 (T): HA 4.590 4.590 4.717 -0.127 RESID 97 (T): C 173.000 173.000 173.414 -0.414 RESID 97 (T): CA 62.700 62.700 61.832 0.868 RESID 97 (T): CB 68.840 68.840 69.874 -1.034 RESID 97 (T): H 7.850 7.850 8.432 -0.582 RESID 98 (Y): N 122.890 122.890 125.475 -2.585 RESID 98 (Y): HA 4.940 4.940 5.241 -0.301 RESID 98 (Y): C 178.970 178.970 174.781 4.189 RESID 98 (Y): CA 56.510 56.510 56.183 0.327 RESID 98 (Y): CB 42.950 42.950 41.963 0.987 RESID 98 (Y): H 9.460 9.460 9.181 0.279 RESID 99 (A): N 121.760 121.760 123.728 -1.968 RESID 99 (A): HA 4.110 4.110 4.633 -0.523 RESID 99 (A): C 178.010 178.010 176.356 1.654 RESID 99 (A): CA 52.270 52.270 51.187 1.083 RESID 99 (A): CB 22.050 22.050 19.661 2.389 RESID 99 (A): H 9.110 9.110 8.880 0.230 RESID 100 (L): N 119.330 119.330 124.381 -5.051 RESID 100 (L): HA 4.470 4.470 4.257 0.213 RESID 100 (L): C 174.720 174.720 177.204 -2.484 RESID 100 (L): CA 54.140 54.140 56.840 -2.700 RESID 100 (L): CB 44.630 44.630 42.659 1.971 RESID 100 (L): H 8.950 8.950 8.419 0.531 RESID 101 (N): N 112.600 112.600 115.752 -3.152 RESID 101 (N): HA 4.920 4.920 4.909 0.011 RESID 101 (N): CA 49.930 49.930 51.461 -1.531 RESID 101 (N): CB 40.600 40.600 39.641 0.959 RESID 101 (N): H 7.550 7.550 7.745 -0.195 RESID 102 (D): HA 4.190 4.190 4.343 -0.152 RESID 102 (D): C 178.770 178.770 178.501 0.269 RESID 102 (D): CA 56.880 56.880 58.074 -1.194 RESID 102 (D): CB 39.980 39.980 40.520 -0.540 RESID 103 (R): N 119.370 119.370 119.702 -0.332 RESID 103 (R): HA 3.830 3.830 4.049 -0.219 RESID 103 (R): C 178.550 178.550 178.422 0.128 RESID 103 (R): CA 59.380 59.380 58.867 0.513 RESID 103 (R): CB 29.500 29.500 29.965 -0.465 RESID 103 (R): H 7.970 7.970 8.250 -0.280 RESID 104 (A): N 120.110 120.110 121.701 -1.591 RESID 104 (A): HA 4.210 4.210 4.086 0.124 RESID 104 (A): C 179.510 179.510 179.576 -0.066 RESID 104 (A): CA 54.750 54.750 55.319 -0.569 RESID 104 (A): CB 19.670 19.670 18.296 1.374 RESID 104 (A): H 7.610 7.610 8.544 -0.934 RESID 105 (E): N 120.460 120.460 118.456 2.004 RESID 105 (E): HA 4.710 4.710 4.157 0.553 RESID 105 (E): C 181.710 181.710 179.952 1.758 RESID 105 (E): CA 58.680 58.680 58.806 -0.126 RESID 105 (E): CB 29.490 29.490 29.257 0.233 RESID 105 (E): H 7.750 7.750 7.812 -0.062 RESID 106 (K): N 121.980 121.980 120.149 1.831 RESID 106 (K): HA 4.020 4.020 4.093 -0.073 RESID 106 (K): C 177.890 177.890 178.552 -0.662 RESID 106 (K): CA 58.470 58.470 58.742 -0.272 RESID 106 (K): CB 31.730 31.730 32.089 -0.359 RESID 106 (K): H 8.380 8.380 8.055 0.325 RESID 107 (A): N 119.850 119.850 119.423 0.427 RESID 107 (A): HA 4.260 4.260 4.286 -0.026 RESID 107 (A): C 177.210 177.210 177.789 -0.579 RESID 107 (A): CA 52.270 52.270 52.185 0.085 RESID 107 (A): CB 18.740 18.740 18.821 -0.081 RESID 107 (A): H 7.400 7.400 7.645 -0.245 RESID 108 (G): N 104.560 104.560 105.783 -1.223 RESID 108 (G): C 174.300 174.300 174.455 -0.155 RESID 108 (G): CA 44.610 44.610 45.012 -0.402 RESID 108 (G): H 7.560 7.560 7.803 -0.243 RESID 109 (H): N 122.550 122.550 120.656 1.894 RESID 109 (H): HA 4.770 4.770 4.937 -0.167 RESID 109 (H): CA 54.580 54.580 54.578 0.002 RESID 109 (H): CB 29.590 29.590 30.910 -1.320 RESID 109 (H): H 7.590 7.590 7.705 -0.115 RESID 111 (P): HA 4.560 4.560 4.908 -0.348 RESID 111 (P): CA 62.730 62.730 62.269 0.461 RESID 111 (P): CB 32.800 32.800 33.184 -0.384 RESID 112 (I): N 119.770 119.770 119.480 0.290 RESID 112 (I): HA 3.860 3.860 3.489 0.371 RESID 112 (I): C 172.800 172.800 177.578 -4.778 RESID 112 (I): CA 61.190 61.190 63.358 -2.168 RESID 112 (I): CB 40.440 40.440 37.323 3.117 RESID 112 (I): H 7.890 7.890 8.333 -0.443 RESID 113 (T): N 113.610 113.610 116.165 -2.555 RESID 113 (T): HA 3.010 3.010 3.933 -0.923 RESID 113 (T): CA 66.860 66.860 68.442 -1.582 RESID 113 (T): CB 66.920 66.920 67.616 -0.696 RESID 113 (T): H 7.070 7.070 8.523 -1.453 RESID 114 (P): HA 4.340 4.340 4.343 -0.003 RESID 114 (P): CA 66.080 66.080 64.942 1.138 RESID 114 (P): CB 32.080 32.080 31.598 0.483 RESID 115 (I): N 134.770 134.770 110.048 24.722 RESID 115 (I): HA 4.610 4.610 4.378 0.232 RESID 115 (I): C 174.800 174.800 174.906 -0.106 RESID 115 (I): CA 60.000 60.000 59.889 0.111 RESID 115 (I): CB 37.860 37.860 37.564 0.296 RESID 115 (I): H 7.510 7.510 7.594 -0.084 RESID 116 (R): N 120.890 120.890 122.285 -1.395 RESID 116 (R): HA 3.970 3.970 4.119 -0.149 RESID 116 (R): C 174.910 174.910 175.772 -0.862 RESID 116 (R): CA 57.780 57.780 55.940 1.840 RESID 116 (R): CB 31.870 31.870 31.310 0.560 RESID 116 (R): H 7.280 7.280 7.505 -0.225 RESID 117 (A): N 125.400 125.400 128.347 -2.947 RESID 117 (A): HA 4.230 4.230 4.352 -0.122 RESID 117 (A): C 176.290 176.290 175.658 0.632 RESID 117 (A): CA 50.780 50.780 51.302 -0.522 RESID 117 (A): CB 20.290 20.290 20.672 -0.382 RESID 117 (A): H 8.150 8.150 8.353 -0.203 RESID 118 (K): N 119.890 119.890 122.575 -2.685 RESID 118 (K): HA 4.590 4.590 3.927 0.663 RESID 118 (K): C 177.400 177.400 176.269 1.131 RESID 118 (K): CA 55.670 55.670 55.001 0.669 RESID 118 (K): CB 34.510 34.510 33.946 0.564 RESID 118 (K): H 8.360 8.360 8.222 0.138 RESID 119 (G): N 108.630 108.630 111.629 -2.999 RESID 119 (G): CA 43.610 43.610 44.237 -0.627 RESID 119 (G): H 8.320 8.320 8.144 0.176 RESID 124 (Y): HA 4.900 4.900 4.750 0.150 RESID 124 (Y): C 177.430 177.430 175.993 1.437 RESID 124 (Y): CA 57.970 57.970 57.053 0.917 RESID 124 (Y): CB 38.650 38.650 40.669 -2.019 RESID 125 (I): N 123.670 123.670 123.806 -0.136 RESID 125 (I): HA 3.840 3.840 4.106 -0.266 RESID 125 (I): CA 61.730 61.730 61.514 0.216 RESID 125 (I): CB 38.510 38.510 38.350 0.160 RESID 125 (I): H 8.340 8.340 8.089 0.251 RESID 126 (S): HA 4.070 4.070 4.324 -0.254 RESID 126 (S): C 176.290 176.290 174.989 1.301 RESID 126 (S): CA 59.190 59.190 59.328 -0.138 RESID 126 (S): CB 63.200 63.200 63.737 -0.537 RESID 127 (L): N 127.030 127.030 124.255 2.775 RESID 127 (L): HA 3.940 3.940 4.332 -0.392 RESID 127 (L): C 176.660 176.660 178.171 -1.511 RESID 127 (L): CA 55.110 55.110 54.648 0.462 RESID 127 (L): CB 42.930 42.930 41.540 1.390 RESID 127 (L): H 8.790 8.790 8.367 0.423 RESID 128 (G): N 106.600 106.600 108.879 -2.279 RESID 128 (G): CA 48.530 48.530 47.589 0.941 RESID 128 (G): H 8.450 8.450 8.305 0.145 RESID 129 (A): HA 4.230 4.230 4.021 0.209 RESID 129 (A): C 180.410 180.410 179.204 1.206 RESID 129 (A): CA 54.920 54.920 54.612 0.308 RESID 129 (A): CB 19.130 19.130 18.278 0.852 RESID 130 (L): N 122.550 122.550 120.523 2.027 RESID 130 (L): HA 3.920 3.920 4.024 -0.104 RESID 130 (L): C 179.020 179.020 178.471 0.549 RESID 130 (L): CA 57.630 57.630 57.416 0.214 RESID 130 (L): CB 42.140 42.140 41.612 0.528 RESID 130 (L): H 8.040 8.040 7.438 0.602 RESID 131 (L): N 121.910 121.910 119.424 2.486 RESID 131 (L): HA 3.920 3.920 3.864 0.056 RESID 131 (L): C 177.910 177.910 178.447 -0.537 RESID 131 (L): CA 58.570 58.570 58.142 0.428 RESID 131 (L): CB 40.720 40.720 41.531 -0.811 RESID 131 (L): H 9.060 9.060 7.864 1.196 RESID 132 (S): N 115.530 115.530 115.001 0.529 RESID 132 (S): HA 3.970 3.970 4.076 -0.106 RESID 132 (S): C 177.140 177.140 176.813 0.327 RESID 132 (S): CA 62.340 62.340 62.285 0.055 RESID 132 (S): CB 62.370 62.370 62.878 -0.508 RESID 132 (S): H 8.730 8.730 8.104 0.626 RESID 133 (T): N 116.960 116.960 119.085 -2.125 RESID 133 (T): HA 3.860 3.860 3.997 -0.137 RESID 133 (T): C 175.670 175.670 176.777 -1.107 RESID 133 (T): CA 66.930 66.930 67.091 -0.161 RESID 133 (T): CB 68.880 68.880 68.790 0.090 RESID 133 (T): H 7.750 7.750 7.764 -0.014 RESID 134 (T): N 118.830 118.830 119.205 -0.375 RESID 134 (T): HA 3.780 3.780 3.991 -0.211 RESID 134 (T): C 176.750 176.750 176.308 0.442 RESID 134 (T): CA 67.650 67.650 67.456 0.194 RESID 134 (T): CB 67.560 67.560 68.761 -1.201 RESID 134 (T): H 7.570 7.570 7.734 -0.164 RESID 135 (L): N 121.420 121.420 121.805 -0.385 RESID 135 (L): HA 4.490 4.490 3.929 0.561 RESID 135 (L): C 180.050 180.050 178.629 1.421 RESID 135 (L): CA 57.010 57.010 58.233 -1.222 RESID 135 (L): CB 40.610 40.610 41.524 -0.914 RESID 135 (L): H 8.650 8.650 8.123 0.527 RESID 136 (N): N 117.010 117.010 117.481 -0.471 RESID 136 (N): HA 4.540 4.540 4.463 0.077 RESID 136 (N): C 175.980 175.980 177.877 -1.897 RESID 136 (N): CA 54.770 54.770 55.726 -0.956 RESID 136 (N): CB 38.440 38.440 38.272 0.168 RESID 136 (N): H 7.360 7.360 7.790 -0.430 RESID 137 (L): N 116.940 116.940 120.703 -3.763 RESID 137 (L): HA 4.160 4.160 3.995 0.165 RESID 137 (L): CA 55.430 55.430 57.795 -2.365 RESID 137 (L): CB 41.570 41.570 41.602 -0.033 RESID 137 (L): H 7.810 7.810 7.586 0.224 RESID 138 (C): N 115.430 115.430 114.509 0.921 RESID 138 (C): HA 4.410 4.410 4.212 0.198 RESID 138 (C): CA 55.480 55.480 60.589 -5.109 RESID 138 (C): CB 41.200 41.200 26.394 14.806 RESID 138 (C): H 7.450 7.450 7.808 -0.358 RESID 139 (G): C 178.800 178.800 174.253 4.547 RESID 139 (G): CA 45.500 45.500 45.142 0.358 RESID 140 (K): N 119.830 119.830 121.425 -1.595 RESID 140 (K): HA 4.320 4.320 4.580 -0.260 RESID 140 (K): C 175.820 175.820 176.557 -0.737 RESID 140 (K): CA 55.680 55.680 55.560 0.120 RESID 140 (K): CB 32.800 32.800 33.486 -0.687 RESID 140 (K): H 7.760 7.760 7.494 0.266 N HA C CA CB H RESID 28 (D): -3.471 ----- 0.005 -0.018 -0.525 -0.009 RESID 29 (L): 1.289 ----- -0.198 0.381 -0.372 -0.085 RESID 30 (G): -0.398 ----- ----- 0.524 ----- 0.043 RESID 44 (P): ----- ----- ----- 1.421 -0.457 ----- RESID 45 (A): 1.171 ----- ----- 0.844 ----- 0.413 RESID 49 (P): ----- 0.043 ----- -0.303 -0.137 ----- RESID 50 (V): -0.453 0.008 ----- 0.109 0.441 -0.059 RESID 51 (P): ----- 0.052 ----- -0.101 -0.198 ----- RESID 52 (L): 2.828 0.227 ----- -0.974 0.586 0.166 RESID 53 (P): ----- -0.088 ----- -0.292 -0.167 ----- RESID 54 (S): -0.179 0.229 ----- -0.803 -0.751 0.144 RESID 55 (P): ----- -0.081 ----- 0.083 0.366 ----- RESID 57 (S): ----- 0.169 ----- -2.535 0.616 ----- RESID 58 (N): ----- 0.482 -1.716 -1.113 -0.030 ----- RESID 59 (K): 1.126 0.260 0.820 -0.719 -0.928 -0.144 RESID 60 (Q): 1.616 -0.154 0.379 0.597 -0.208 0.392 RESID 61 (D): 4.546 0.199 -0.231 0.523 -0.772 -0.052 RESID 62 (I): -4.142 0.200 -2.114 0.512 0.609 0.573 RESID 63 (S): -1.757 0.149 -0.339 0.041 1.276 0.545 RESID 64 (E): 1.203 -0.194 -0.670 -0.253 -0.505 -0.243 RESID 65 (A): -2.264 0.029 0.102 -1.255 0.123 -0.605 RESID 66 (N): -3.999 0.531 -2.802 -0.136 1.437 0.464 RESID 67 (L): -3.362 0.424 -0.427 -1.812 2.631 -0.552 RESID 68 (A): 5.122 -0.008 -0.564 0.071 -0.166 0.866 RESID 69 (Y): -1.857 0.211 -1.425 -2.112 -1.025 -1.304 RESID 70 (L): 0.505 0.186 -0.365 -2.346 -0.706 0.106 RESID 71 (W): 2.556 0.090 ----- -1.983 0.155 0.496 RESID 72 (P): ----- 0.298 ----- 0.501 -1.671 ----- RESID 73 (L): 0.839 0.856 -1.554 -0.692 1.185 -1.327 RESID 74 (T): -4.958 0.055 0.429 -1.484 -1.260 0.375 RESID 75 (V): -5.226 0.660 -1.304 -3.539 0.807 -0.933 RESID 76 (D): -4.888 -0.195 -1.068 -2.087 0.114 -0.258 RESID 77 (H): 1.296 0.378 -2.487 1.042 -2.409 -0.030 RESID 78 (G): -4.481 ----- -0.123 -0.048 ----- -0.322 RESID 79 (T): 3.103 0.221 -1.059 -0.228 1.649 -0.391 RESID 80 (I): -1.465 0.224 -0.056 -0.376 -0.198 0.300 RESID 81 (E): -4.518 -0.125 1.032 -0.240 -1.578 0.082 RESID 82 (C): 1.155 -0.090 -0.032 -4.852 17.119 -0.180 RESID 83 (L): 5.654 -0.239 ----- 1.345 -2.326 0.998 RESID 84 (P): ----- 0.083 ----- -1.785 0.133 ----- RESID 85 (S): 3.885 -0.591 0.336 0.111 0.691 -0.557 RESID 86 (D): -0.487 -0.189 0.467 -0.743 -0.886 0.107 RESID 87 (N): 3.566 -0.580 ----- 0.793 -1.415 -0.356 RESID 88 (A): ----- 0.049 -1.610 0.400 0.195 ----- RESID 89 (V): -2.007 0.034 -0.740 -0.015 0.936 0.442 RESID 90 (F): -3.096 0.111 -0.708 0.290 1.328 -0.078 RESID 91 (V): 1.066 -0.190 1.777 1.295 -1.318 0.472 RESID 92 (A): -0.216 -0.224 ----- 2.168 -1.528 0.254 RESID 93 (P): ----- 0.093 ----- 0.326 0.333 ----- RESID 94 (D): -1.735 -0.045 -0.496 -0.451 -0.273 0.089 RESID 95 (G): 0.534 ----- 0.078 -0.505 ----- 0.349 RESID 96 (T): 2.384 -0.612 -0.867 2.166 -1.816 -0.365 RESID 97 (T): 1.078 -0.127 -0.414 0.868 -1.034 -0.582 RESID 98 (Y): -2.585 -0.301 4.189 0.327 0.987 0.279 RESID 99 (A): -1.968 -0.523 1.654 1.083 2.389 0.230 RESID 100 (L): -5.051 0.213 -2.484 -2.700 1.971 0.531 RESID 101 (N): -3.152 0.011 ----- -1.531 0.959 -0.195 RESID 102 (D): ----- -0.152 0.269 -1.194 -0.540 ----- RESID 103 (R): -0.332 -0.219 0.128 0.513 -0.465 -0.280 RESID 104 (A): -1.591 0.124 -0.066 -0.569 1.374 -0.934 RESID 105 (E): 2.004 0.553 1.758 -0.126 0.233 -0.062 RESID 106 (K): 1.831 -0.073 -0.662 -0.272 -0.359 0.325 RESID 107 (A): 0.427 -0.026 -0.579 0.085 -0.081 -0.245 RESID 108 (G): -1.223 ----- -0.155 -0.402 ----- -0.243 RESID 109 (H): 1.894 -0.167 ----- 0.002 -1.320 -0.115 RESID 111 (P): ----- -0.348 ----- 0.461 -0.384 ----- RESID 112 (I): 0.290 0.371 -4.778 -2.168 3.117 -0.443 RESID 113 (T): -2.555 -0.923 ----- -1.582 -0.696 -1.453 RESID 114 (P): ----- -0.003 ----- 1.138 0.483 ----- RESID 115 (I): 24.722 0.232 -0.106 0.111 0.296 -0.084 RESID 116 (R): -1.395 -0.149 -0.862 1.840 0.560 -0.225 RESID 117 (A): -2.947 -0.122 0.632 -0.522 -0.382 -0.203 RESID 118 (K): -2.685 0.663 1.131 0.669 0.564 0.138 RESID 119 (G): -2.999 ----- ----- -0.627 ----- 0.176 RESID 124 (Y): ----- 0.150 1.437 0.917 -2.019 ----- RESID 125 (I): -0.136 -0.266 ----- 0.216 0.160 0.251 RESID 126 (S): ----- -0.254 1.301 -0.138 -0.537 ----- RESID 127 (L): 2.775 -0.392 -1.511 0.462 1.390 0.423 RESID 128 (G): -2.279 ----- ----- 0.941 ----- 0.145 RESID 129 (A): ----- 0.209 1.206 0.308 0.852 ----- RESID 130 (L): 2.027 -0.104 0.549 0.214 0.528 0.602 RESID 131 (L): 2.486 0.056 -0.537 0.428 -0.811 1.196 RESID 132 (S): 0.529 -0.106 0.327 0.055 -0.508 0.626 RESID 133 (T): -2.125 -0.137 -1.107 -0.161 0.090 -0.014 RESID 134 (T): -0.375 -0.211 0.442 0.194 -1.201 -0.164 RESID 135 (L): -0.385 0.561 1.421 -1.222 -0.914 0.527 RESID 136 (N): -0.471 0.077 -1.897 -0.956 0.168 -0.430 RESID 137 (L): -3.763 0.165 ----- -2.365 -0.033 0.224 RESID 138 (C): 0.921 0.198 ----- -5.109 14.806 -0.358 RESID 139 (G): ----- ----- 4.547 0.358 ----- ----- RESID 140 (K): -1.595 -0.260 -0.737 0.120 -0.687 0.266 DATA CS_STAT_INFO N RMS: 3.895 ppm Count: 73 Average Difference: 0.112 +/- 3.920 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 90 Average Difference: -0.030 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.457 ppm Count: 63 Average Difference: 0.197 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 92 Average Difference: 0.310 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 2.683 ppm Count: 84 Average Difference: -0.337 +/- 2.678 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 73 Average Difference: 0.004 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.242 0.988 RESID 27 (P): CB 32.050 32.050 32.337 -0.286 RESID 28 (D): N 120.030 120.030 119.619 0.411 RESID 28 (D): C 176.130 176.130 176.284 -0.154 RESID 28 (D): CA 54.170 54.170 53.904 0.266 RESID 28 (D): CB 40.860 40.860 41.062 -0.202 RESID 28 (D): H 8.260 8.260 8.337 -0.077 RESID 29 (L): N 123.030 123.030 124.569 -1.539 RESID 29 (L): C 177.870 177.870 177.417 0.453 RESID 29 (L): CA 55.160 55.160 55.086 0.074 RESID 29 (L): CB 42.270 42.270 42.243 0.027 RESID 29 (L): H 8.120 8.120 8.511 -0.391 RESID 30 (G): N 109.350 109.350 109.405 -0.055 RESID 30 (G): CA 45.340 45.340 44.939 0.401 RESID 30 (G): H 8.410 8.410 8.260 0.150 RESID 44 (P): CA 63.590 63.590 62.167 1.423 RESID 44 (P): CB 31.990 31.990 32.101 -0.111 RESID 45 (A): N 122.140 122.140 122.514 -0.374 RESID 45 (A): CA 52.670 52.670 52.817 -0.147 RESID 45 (A): H 8.350 8.350 7.970 0.380 RESID 49 (P): HA 4.300 4.300 4.282 0.018 RESID 49 (P): CA 62.950 62.950 62.845 0.105 RESID 49 (P): CB 31.990 31.990 32.270 -0.280 RESID 50 (V): N 124.190 124.190 121.687 2.503 RESID 50 (V): HA 4.320 4.320 4.365 -0.045 RESID 50 (V): CA 59.850 59.850 59.887 -0.037 RESID 50 (V): CB 32.480 32.480 32.258 0.222 RESID 50 (V): H 8.070 8.070 8.285 -0.215 RESID 51 (P): HA 4.350 4.350 4.253 0.097 RESID 51 (P): CA 62.930 62.930 63.260 -0.329 RESID 51 (P): CB 31.980 31.980 32.064 -0.084 RESID 52 (L): N 124.500 124.500 122.135 2.365 RESID 52 (L): HA 4.490 4.490 4.285 0.205 RESID 52 (L): CA 52.890 52.890 53.749 -0.859 RESID 52 (L): CB 42.190 42.190 41.819 0.370 RESID 52 (L): H 8.360 8.360 8.219 0.141 RESID 53 (P): HA 4.410 4.410 4.544 -0.134 RESID 53 (P): CA 62.330 62.330 62.373 -0.043 RESID 53 (P): CB 31.990 31.990 32.254 -0.264 RESID 54 (S): N 117.380 117.380 117.128 0.252 RESID 54 (S): HA 4.600 4.600 4.425 0.175 RESID 54 (S): CA 56.710 56.710 58.084 -1.374 RESID 54 (S): CB 62.500 62.500 63.260 -0.760 RESID 54 (S): H 8.400 8.400 8.353 0.047 RESID 55 (P): HA 4.550 4.550 4.529 0.021 RESID 55 (P): CA 62.540 62.540 62.481 0.059 RESID 55 (P): CB 32.620 32.620 31.921 0.699 RESID 57 (S): HA 4.420 4.420 4.341 0.079 RESID 57 (S): CA 57.580 57.580 59.954 -2.374 RESID 57 (S): CB 63.780 63.780 63.260 0.520 RESID 58 (N): HA 4.990 4.990 4.203 0.787 RESID 58 (N): C 172.230 172.230 173.777 -1.547 RESID 58 (N): CA 53.670 53.670 54.748 -1.078 RESID 58 (N): CB 37.850 37.850 37.154 0.696 RESID 59 (K): N 117.660 117.660 118.604 -0.944 RESID 59 (K): HA 5.360 5.360 5.015 0.345 RESID 59 (K): C 175.120 175.120 173.917 1.203 RESID 59 (K): CA 54.860 54.860 56.001 -1.141 RESID 59 (K): CB 36.450 36.450 36.210 0.240 RESID 59 (K): H 7.640 7.640 7.701 -0.061 RESID 60 (Q): N 120.680 120.680 121.421 -0.741 RESID 60 (Q): HA 4.490 4.490 4.674 -0.184 RESID 60 (Q): C 173.640 173.640 173.398 0.242 RESID 60 (Q): CA 55.480 55.480 54.555 0.925 RESID 60 (Q): CB 33.990 33.990 34.131 -0.141 RESID 60 (Q): H 8.930 8.930 8.371 0.559 RESID 61 (D): N 126.170 126.170 121.438 4.732 RESID 61 (D): HA 5.050 5.050 4.836 0.214 RESID 61 (D): C 175.000 175.000 175.209 -0.209 RESID 61 (D): CA 54.880 54.880 54.368 0.512 RESID 61 (D): CB 40.770 40.770 41.521 -0.751 RESID 61 (D): H 8.540 8.540 8.595 -0.055 RESID 62 (I): N 121.100 121.100 125.258 -4.158 RESID 62 (I): HA 4.780 4.780 4.576 0.204 RESID 62 (I): C 171.480 171.480 173.608 -2.128 RESID 62 (I): CA 60.090 60.090 59.515 0.575 RESID 62 (I): CB 43.140 43.140 42.371 0.769 RESID 62 (I): H 8.970 8.970 8.432 0.538 RESID 63 (S): N 119.430 119.430 121.473 -2.043 RESID 63 (S): HA 4.680 4.680 4.536 0.144 RESID 63 (S): C 174.030 174.030 174.405 -0.375 RESID 63 (S): CA 56.550 56.550 56.282 0.267 RESID 63 (S): CB 67.320 67.320 65.961 1.359 RESID 63 (S): H 8.520 8.520 7.927 0.593 RESID 64 (E): N 121.250 121.250 119.945 1.305 RESID 64 (E): HA 2.770 2.770 2.987 -0.217 RESID 64 (E): C 177.190 177.190 177.878 -0.688 RESID 64 (E): CA 58.590 58.590 58.833 -0.243 RESID 64 (E): CB 28.140 28.140 28.639 -0.499 RESID 64 (E): H 7.400 7.400 7.567 -0.167 RESID 65 (A): N 119.250 119.250 122.080 -2.830 RESID 65 (A): HA 3.860 3.860 3.919 -0.059 RESID 65 (A): C 179.630 179.630 179.246 0.384 RESID 65 (A): CA 53.810 53.810 54.760 -0.950 RESID 65 (A): CB 18.400 18.400 18.037 0.363 RESID 65 (A): H 7.700 7.700 8.284 -0.584 RESID 66 (N): N 112.360 112.360 115.962 -3.602 RESID 66 (N): HA 5.030 5.030 4.486 0.544 RESID 66 (N): C 174.580 174.580 177.471 -2.891 RESID 66 (N): CA 55.550 55.550 55.560 -0.010 RESID 66 (N): CB 39.930 39.930 38.517 1.413 RESID 66 (N): H 7.960 7.960 7.431 0.529 RESID 67 (L): N 115.390 115.390 118.787 -3.397 RESID 67 (L): HA 4.650 4.650 4.204 0.446 RESID 67 (L): C 176.500 176.500 176.989 -0.489 RESID 67 (L): CA 54.350 54.350 56.291 -1.940 RESID 67 (L): CB 44.670 44.670 42.037 2.633 RESID 67 (L): H 7.050 7.050 7.627 -0.577 RESID 68 (A): N 125.680 125.680 120.619 5.061 RESID 68 (A): HA 3.890 3.890 3.894 -0.004 RESID 68 (A): C 177.480 177.480 178.128 -0.648 RESID 68 (A): CA 53.550 53.550 53.605 -0.055 RESID 68 (A): CB 17.150 17.150 17.233 -0.083 RESID 68 (A): H 8.880 8.880 8.018 0.862 RESID 69 (Y): N 119.780 119.780 122.053 -2.273 RESID 69 (Y): HA 4.490 4.490 4.263 0.227 RESID 69 (Y): C 175.340 175.340 176.647 -1.307 RESID 69 (Y): CA 58.640 58.640 60.850 -2.210 RESID 69 (Y): CB 37.280 37.280 38.337 -1.057 RESID 69 (Y): H 7.420 7.420 8.723 -1.303 RESID 70 (L): N 118.820 118.820 117.438 1.382 RESID 70 (L): HA 4.290 4.290 4.090 0.200 RESID 70 (L): C 176.770 176.770 177.304 -0.534 RESID 70 (L): CA 53.880 53.880 56.571 -2.691 RESID 70 (L): CB 41.300 41.300 41.875 -0.575 RESID 70 (L): H 7.690 7.690 7.518 0.172 RESID 71 (W): N 124.110 124.110 121.889 2.221 RESID 71 (W): HA 4.590 4.590 4.485 0.105 RESID 71 (W): CA 54.150 54.150 56.098 -1.948 RESID 71 (W): CB 30.210 30.210 30.353 -0.143 RESID 71 (W): H 8.130 8.130 7.624 0.506 RESID 72 (P): HA 4.580 4.580 4.261 0.319 RESID 72 (P): CA 63.590 63.590 63.138 0.452 RESID 72 (P): CB 31.060 31.060 32.689 -1.629 RESID 73 (L): N 118.760 118.760 117.694 1.066 RESID 73 (L): HA 5.400 5.400 4.541 0.859 RESID 73 (L): C 176.620 176.620 178.291 -1.671 RESID 73 (L): CA 53.050 53.050 53.726 -0.676 RESID 73 (L): CB 44.260 44.260 43.035 1.226 RESID 73 (L): H 5.190 5.190 6.578 -1.388 RESID 74 (T): N 110.120 110.120 115.225 -5.105 RESID 74 (T): HA 4.250 4.250 4.178 0.072 RESID 74 (T): C 176.080 176.080 175.478 0.602 RESID 74 (T): CA 62.690 62.690 64.038 -1.348 RESID 74 (T): CB 67.930 67.930 69.138 -1.208 RESID 74 (T): H 9.010 9.010 8.593 0.417 RESID 75 (V): N 113.030 113.030 119.055 -6.025 RESID 75 (V): HA 4.810 4.810 4.260 0.550 RESID 75 (V): C 176.010 176.010 177.143 -1.133 RESID 75 (V): CA 59.100 59.100 62.713 -3.613 RESID 75 (V): CB 33.220 33.220 32.731 0.489 RESID 75 (V): H 6.660 6.660 7.561 -0.901 RESID 76 (D): N 119.590 119.590 123.764 -4.174 RESID 76 (D): HA 4.490 4.490 4.659 -0.169 RESID 76 (D): C 175.060 175.060 176.204 -1.144 RESID 76 (D): CA 55.110 55.110 57.084 -1.974 RESID 76 (D): CB 41.300 41.300 41.102 0.198 RESID 76 (D): H 8.770 8.770 9.038 -0.268 RESID 77 (H): N 113.300 113.300 112.071 1.229 RESID 77 (H): HA 5.090 5.090 4.719 0.371 RESID 77 (H): C 171.370 171.370 173.866 -2.496 RESID 77 (H): CA 55.590 55.590 54.543 1.047 RESID 77 (H): CB 30.190 30.190 32.614 -2.424 RESID 77 (H): H 7.650 7.650 7.679 -0.029 RESID 78 (G): N 101.350 101.350 105.328 -3.978 RESID 78 (G): C 172.110 172.110 172.405 -0.295 RESID 78 (G): CA 45.810 45.810 45.812 -0.002 RESID 78 (G): H 8.450 8.450 8.730 -0.280 RESID 79 (T): N 120.230 120.230 116.951 3.279 RESID 79 (T): HA 5.110 5.110 4.907 0.203 RESID 79 (T): C 172.920 172.920 173.766 -0.846 RESID 79 (T): CA 61.480 61.480 62.032 -0.552 RESID 79 (T): CB 72.130 72.130 70.830 1.300 RESID 79 (T): H 8.080 8.080 8.485 -0.405 RESID 80 (I): N 119.620 119.620 120.109 -0.489 RESID 80 (I): HA 5.140 5.140 4.954 0.186 RESID 80 (I): C 174.340 174.340 173.992 0.348 RESID 80 (I): CA 59.350 59.350 59.362 -0.012 RESID 80 (I): CB 39.550 39.550 40.466 -0.916 RESID 80 (I): H 8.970 8.970 8.745 0.225 RESID 81 (E): N 119.960 119.960 125.512 -5.552 RESID 81 (E): HA 5.000 5.000 5.109 -0.109 RESID 81 (E): C 176.130 176.130 174.460 1.670 RESID 81 (E): CA 54.560 54.560 54.732 -0.172 RESID 81 (E): CB 33.390 33.390 34.520 -1.130 RESID 81 (E): H 8.350 8.350 8.323 0.027 RESID 82 (C): N 123.110 123.110 124.546 -1.436 RESID 82 (C): HA 4.930 4.930 5.137 -0.207 RESID 82 (C): C 174.430 174.430 174.983 -0.553 RESID 82 (C): CA 54.240 54.240 59.142 -4.902 RESID 82 (C): CB 43.720 43.720 26.963 16.757 RESID 82 (C): H 8.220 8.220 8.390 -0.170 RESID 83 (L): N 131.660 131.660 127.565 4.095 RESID 83 (L): HA 4.530 4.530 4.690 -0.160 RESID 83 (L): CA 53.900 53.900 53.147 0.753 RESID 83 (L): CB 40.200 40.200 42.702 -2.502 RESID 83 (L): H 8.910 8.910 8.299 0.611 RESID 84 (P): HA 4.370 4.370 4.278 0.092 RESID 84 (P): CA 63.190 63.190 65.107 -1.917 RESID 84 (P): CB 31.930 31.930 31.749 0.181 RESID 85 (S): N 117.620 117.620 113.581 4.039 RESID 85 (S): HA 3.870 3.870 4.451 -0.581 RESID 85 (S): C 174.350 174.350 173.872 0.478 RESID 85 (S): CA 58.970 58.970 58.674 0.296 RESID 85 (S): CB 63.820 63.820 63.111 0.709 RESID 85 (S): H 7.660 7.660 7.978 -0.318 RESID 86 (D): N 117.590 117.590 117.531 0.059 RESID 86 (D): HA 4.140 4.140 4.317 -0.177 RESID 86 (D): C 174.480 174.480 174.214 0.266 RESID 86 (D): CA 54.980 54.980 55.660 -0.680 RESID 86 (D): CB 37.850 37.850 38.674 -0.824 RESID 86 (D): H 8.490 8.490 8.269 0.221 RESID 87 (N): N 117.160 117.160 117.265 -0.105 RESID 87 (N): HA 4.530 4.530 5.059 -0.529 RESID 87 (N): CA 52.480 52.480 52.105 0.375 RESID 87 (N): CB 40.040 40.040 40.970 -0.930 RESID 87 (N): H 7.260 7.260 7.677 -0.417 RESID 88 (A): HA 4.730 4.730 4.737 -0.007 RESID 88 (A): C 174.620 174.620 176.265 -1.645 RESID 88 (A): CA 51.230 51.230 50.954 0.276 RESID 88 (A): CB 20.540 20.540 20.253 0.287 RESID 89 (V): N 116.580 116.580 117.801 -1.221 RESID 89 (V): HA 5.100 5.100 5.119 -0.019 RESID 89 (V): C 172.750 172.750 173.526 -0.776 RESID 89 (V): CA 58.980 58.980 59.467 -0.487 RESID 89 (V): CB 36.220 36.220 35.334 0.886 RESID 89 (V): H 8.740 8.740 8.333 0.407 RESID 90 (F): N 120.300 120.300 124.103 -3.803 RESID 90 (F): HA 5.150 5.150 5.061 0.089 RESID 90 (F): C 172.910 172.910 173.579 -0.669 RESID 90 (F): CA 55.800 55.800 55.597 0.203 RESID 90 (F): CB 43.650 43.650 42.179 1.471 RESID 90 (F): H 8.950 8.950 9.041 -0.091 RESID 91 (V): N 129.020 129.020 127.893 1.127 RESID 91 (V): HA 4.460 4.460 4.658 -0.198 RESID 91 (V): C 175.910 175.910 174.098 1.812 RESID 91 (V): CA 60.780 60.780 59.601 1.179 RESID 91 (V): CB 32.020 32.020 33.490 -1.470 RESID 91 (V): H 9.090 9.090 8.628 0.462 RESID 92 (A): N 129.760 129.760 129.967 -0.207 RESID 92 (A): HA 4.500 4.500 4.729 -0.229 RESID 92 (A): CA 50.850 50.850 48.690 2.160 RESID 92 (A): CB 18.050 18.050 19.595 -1.545 RESID 92 (A): H 8.680 8.680 8.422 0.258 RESID 93 (P): HA 4.160 4.160 4.057 0.103 RESID 93 (P): CA 65.400 65.400 65.202 0.198 RESID 93 (P): CB 31.940 31.940 31.281 0.659 RESID 94 (D): N 113.220 113.220 115.335 -2.115 RESID 94 (D): HA 4.420 4.420 4.459 -0.039 RESID 94 (D): C 176.980 176.980 177.761 -0.781 RESID 94 (D): CA 53.530 53.530 53.704 -0.174 RESID 94 (D): CB 39.580 39.580 39.398 0.182 RESID 94 (D): H 7.890 7.890 8.066 -0.176 RESID 95 (G): N 109.120 109.120 109.199 -0.079 RESID 95 (G): C 174.440 174.440 174.575 -0.135 RESID 95 (G): CA 44.560 44.560 45.188 -0.628 RESID 95 (G): H 8.500 8.500 8.093 0.407 RESID 96 (T): N 120.350 120.350 118.022 2.328 RESID 96 (T): HA 3.780 3.780 4.386 -0.606 RESID 96 (T): C 172.590 172.590 173.402 -0.812 RESID 96 (T): CA 64.660 64.660 62.486 2.174 RESID 96 (T): CB 68.330 68.330 70.149 -1.819 RESID 96 (T): H 8.100 8.100 8.493 -0.393 RESID 97 (T): N 122.660 122.660 121.431 1.229 RESID 97 (T): HA 4.590 4.590 4.696 -0.106 RESID 97 (T): C 173.000 173.000 173.293 -0.293 RESID 97 (T): CA 62.700 62.700 61.657 1.043 RESID 97 (T): CB 68.840 68.840 69.829 -0.989 RESID 97 (T): H 7.850 7.850 8.387 -0.537 RESID 98 (Y): N 122.890 122.890 125.179 -2.289 RESID 98 (Y): HA 4.940 4.940 5.172 -0.232 RESID 98 (Y): C 178.970 178.970 174.676 4.294 RESID 98 (Y): CA 56.510 56.510 56.164 0.346 RESID 98 (Y): CB 42.950 42.950 42.078 0.872 RESID 98 (Y): H 9.460 9.460 9.163 0.297 RESID 99 (A): N 121.760 121.760 123.868 -2.108 RESID 99 (A): HA 4.110 4.110 4.677 -0.567 RESID 99 (A): C 178.010 178.010 176.777 1.233 RESID 99 (A): CA 52.270 52.270 51.165 1.105 RESID 99 (A): CB 22.050 22.050 19.590 2.460 RESID 99 (A): H 9.110 9.110 8.788 0.322 RESID 100 (L): N 119.330 119.330 124.866 -5.536 RESID 100 (L): HA 4.470 4.470 4.240 0.230 RESID 100 (L): C 174.720 174.720 177.291 -2.571 RESID 100 (L): CA 54.140 54.140 56.876 -2.736 RESID 100 (L): CB 44.630 44.630 42.572 2.058 RESID 100 (L): H 8.950 8.950 8.500 0.450 RESID 101 (N): N 112.600 112.600 116.036 -3.436 RESID 101 (N): HA 4.920 4.920 4.908 0.012 RESID 101 (N): CA 49.930 49.930 51.550 -1.620 RESID 101 (N): CB 40.600 40.600 39.690 0.910 RESID 101 (N): H 7.550 7.550 7.760 -0.210 RESID 102 (D): HA 4.190 4.190 4.394 -0.204 RESID 102 (D): C 178.770 178.770 178.409 0.361 RESID 102 (D): CA 56.880 56.880 57.795 -0.915 RESID 102 (D): CB 39.980 39.980 40.623 -0.643 RESID 103 (R): N 119.370 119.370 120.022 -0.652 RESID 103 (R): HA 3.830 3.830 4.126 -0.296 RESID 103 (R): C 178.550 178.550 178.373 0.177 RESID 103 (R): CA 59.380 59.380 59.047 0.333 RESID 103 (R): CB 29.500 29.500 29.878 -0.378 RESID 103 (R): H 7.970 7.970 8.045 -0.075 RESID 104 (A): N 120.110 120.110 122.088 -1.978 RESID 104 (A): HA 4.210 4.210 4.060 0.150 RESID 104 (A): C 179.510 179.510 179.154 0.356 RESID 104 (A): CA 54.750 54.750 55.398 -0.648 RESID 104 (A): CB 19.670 19.670 18.301 1.369 RESID 104 (A): H 7.610 7.610 8.529 -0.919 RESID 105 (E): N 120.460 120.460 119.434 1.026 RESID 105 (E): HA 4.710 4.710 4.322 0.388 RESID 105 (E): C 181.710 181.710 179.294 2.416 RESID 105 (E): CA 58.680 58.680 58.967 -0.287 RESID 105 (E): CB 29.490 29.490 29.699 -0.209 RESID 105 (E): H 7.750 7.750 7.762 -0.012 RESID 106 (K): N 121.980 121.980 120.010 1.970 RESID 106 (K): HA 4.020 4.020 4.098 -0.078 RESID 106 (K): C 177.890 177.890 178.008 -0.118 RESID 106 (K): CA 58.470 58.470 58.628 -0.158 RESID 106 (K): CB 31.730 31.730 32.476 -0.746 RESID 106 (K): H 8.380 8.380 7.881 0.499 RESID 107 (A): N 119.850 119.850 118.898 0.952 RESID 107 (A): HA 4.260 4.260 4.301 -0.041 RESID 107 (A): C 177.210 177.210 177.366 -0.156 RESID 107 (A): CA 52.270 52.270 51.968 0.302 RESID 107 (A): CB 18.740 18.740 18.773 -0.033 RESID 107 (A): H 7.400 7.400 7.581 -0.181 RESID 108 (G): N 104.560 104.560 106.499 -1.939 RESID 108 (G): C 174.300 174.300 174.289 0.011 RESID 108 (G): CA 44.610 44.610 45.082 -0.472 RESID 108 (G): H 7.560 7.560 7.783 -0.223 RESID 109 (H): N 122.550 122.550 120.865 1.685 RESID 109 (H): HA 4.770 4.770 4.995 -0.225 RESID 109 (H): CA 54.580 54.580 53.396 1.184 RESID 109 (H): CB 29.590 29.590 30.222 -0.632 RESID 109 (H): H 7.590 7.590 7.758 -0.168 RESID 111 (P): HA 4.560 4.560 4.749 -0.189 RESID 111 (P): CA 62.730 62.730 62.438 0.291 RESID 111 (P): CB 32.800 32.800 32.834 -0.034 RESID 112 (I): N 119.770 119.770 118.971 0.799 RESID 112 (I): HA 3.860 3.860 3.432 0.428 RESID 112 (I): C 172.800 172.800 177.509 -4.709 RESID 112 (I): CA 61.190 61.190 63.240 -2.050 RESID 112 (I): CB 40.440 40.440 37.398 3.042 RESID 112 (I): H 7.890 7.890 8.498 -0.608 RESID 113 (T): N 113.610 113.610 115.924 -2.314 RESID 113 (T): HA 3.010 3.010 3.992 -0.982 RESID 113 (T): CA 66.860 66.860 67.890 -1.030 RESID 113 (T): CB 66.920 66.920 67.281 -0.361 RESID 113 (T): H 7.070 7.070 8.495 -1.425 RESID 114 (P): HA 4.340 4.340 4.335 0.005 RESID 114 (P): CA 66.080 66.080 65.130 0.950 RESID 114 (P): CB 32.080 32.080 31.490 0.590 RESID 115 (I): N 134.770 134.770 109.900 24.870 RESID 115 (I): HA 4.610 4.610 4.414 0.196 RESID 115 (I): C 174.800 174.800 174.823 -0.023 RESID 115 (I): CA 60.000 60.000 59.861 0.140 RESID 115 (I): CB 37.860 37.860 37.578 0.282 RESID 115 (I): H 7.510 7.510 7.525 -0.015 RESID 116 (R): N 120.890 120.890 122.196 -1.306 RESID 116 (R): HA 3.970 3.970 4.132 -0.162 RESID 116 (R): C 174.910 174.910 175.729 -0.819 RESID 116 (R): CA 57.780 57.780 55.904 1.876 RESID 116 (R): CB 31.870 31.870 31.461 0.409 RESID 116 (R): H 7.280 7.280 7.530 -0.250 RESID 117 (A): N 125.400 125.400 127.866 -2.466 RESID 117 (A): HA 4.230 4.230 4.340 -0.110 RESID 117 (A): C 176.290 176.290 175.578 0.712 RESID 117 (A): CA 50.780 50.780 51.163 -0.383 RESID 117 (A): CB 20.290 20.290 20.735 -0.445 RESID 117 (A): H 8.150 8.150 8.358 -0.208 RESID 118 (K): N 119.890 119.890 122.554 -2.664 RESID 118 (K): HA 4.590 4.590 3.759 0.831 RESID 118 (K): C 177.400 177.400 176.322 1.078 RESID 118 (K): CA 55.670 55.670 54.909 0.761 RESID 118 (K): CB 34.510 34.510 33.522 0.988 RESID 118 (K): H 8.360 8.360 8.236 0.124 RESID 119 (G): N 108.630 108.630 112.410 -3.780 RESID 119 (G): CA 43.610 43.610 43.400 0.210 RESID 119 (G): H 8.320 8.320 7.907 0.413 RESID 124 (Y): HA 4.900 4.900 4.735 0.165 RESID 124 (Y): C 177.430 177.430 176.489 0.941 RESID 124 (Y): CA 57.970 57.970 57.387 0.583 RESID 124 (Y): CB 38.650 38.650 40.533 -1.883 RESID 125 (I): N 123.670 123.670 122.550 1.120 RESID 125 (I): HA 3.840 3.840 4.164 -0.324 RESID 125 (I): CA 61.730 61.730 61.404 0.326 RESID 125 (I): CB 38.510 38.510 38.347 0.163 RESID 125 (I): H 8.340 8.340 8.013 0.327 RESID 126 (S): HA 4.070 4.070 4.402 -0.332 RESID 126 (S): C 176.290 176.290 174.970 1.320 RESID 126 (S): CA 59.190 59.190 58.478 0.712 RESID 126 (S): CB 63.200 63.200 63.781 -0.581 RESID 127 (L): N 127.030 127.030 124.037 2.993 RESID 127 (L): HA 3.940 3.940 4.335 -0.395 RESID 127 (L): C 176.660 176.660 178.246 -1.586 RESID 127 (L): CA 55.110 55.110 54.612 0.498 RESID 127 (L): CB 42.930 42.930 41.687 1.243 RESID 127 (L): H 8.790 8.790 8.383 0.407 RESID 128 (G): N 106.600 106.600 108.933 -2.333 RESID 128 (G): CA 48.530 48.530 47.634 0.896 RESID 128 (G): H 8.450 8.450 8.279 0.171 RESID 129 (A): HA 4.230 4.230 4.032 0.198 RESID 129 (A): C 180.410 180.410 179.242 1.168 RESID 129 (A): CA 54.920 54.920 54.533 0.387 RESID 129 (A): CB 19.130 19.130 18.287 0.843 RESID 130 (L): N 122.550 122.550 120.596 1.954 RESID 130 (L): HA 3.920 3.920 4.033 -0.113 RESID 130 (L): C 179.020 179.020 178.483 0.537 RESID 130 (L): CA 57.630 57.630 57.343 0.287 RESID 130 (L): CB 42.140 42.140 41.598 0.542 RESID 130 (L): H 8.040 8.040 7.417 0.623 RESID 131 (L): N 121.910 121.910 119.419 2.491 RESID 131 (L): HA 3.920 3.920 3.865 0.055 RESID 131 (L): C 177.910 177.910 178.413 -0.503 RESID 131 (L): CA 58.570 58.570 58.089 0.481 RESID 131 (L): CB 40.720 40.720 41.525 -0.805 RESID 131 (L): H 9.060 9.060 7.870 1.190 RESID 132 (S): N 115.530 115.530 114.969 0.561 RESID 132 (S): HA 3.970 3.970 4.063 -0.093 RESID 132 (S): C 177.140 177.140 176.743 0.397 RESID 132 (S): CA 62.340 62.340 62.077 0.263 RESID 132 (S): CB 62.370 62.370 62.878 -0.508 RESID 132 (S): H 8.730 8.730 8.070 0.660 RESID 133 (T): N 116.960 116.960 118.940 -1.980 RESID 133 (T): HA 3.860 3.860 4.022 -0.162 RESID 133 (T): C 175.670 175.670 176.477 -0.807 RESID 133 (T): CA 66.930 66.930 67.237 -0.307 RESID 133 (T): CB 68.880 68.880 68.619 0.261 RESID 133 (T): H 7.750 7.750 7.778 -0.028 RESID 134 (T): N 118.830 118.830 119.504 -0.674 RESID 134 (T): HA 3.780 3.780 3.951 -0.171 RESID 134 (T): C 176.750 176.750 176.214 0.536 RESID 134 (T): CA 67.650 67.650 67.287 0.363 RESID 134 (T): CB 67.560 67.560 68.649 -1.089 RESID 134 (T): H 7.570 7.570 7.634 -0.064 RESID 135 (L): N 121.420 121.420 121.792 -0.372 RESID 135 (L): HA 4.490 4.490 3.914 0.576 RESID 135 (L): C 180.050 180.050 178.440 1.610 RESID 135 (L): CA 57.010 57.010 58.227 -1.217 RESID 135 (L): CB 40.610 40.610 41.421 -0.811 RESID 135 (L): H 8.650 8.650 8.156 0.494 RESID 136 (N): N 117.010 117.010 117.749 -0.739 RESID 136 (N): HA 4.540 4.540 4.436 0.104 RESID 136 (N): C 175.980 175.980 178.259 -2.279 RESID 136 (N): CA 54.770 54.770 56.338 -1.568 RESID 136 (N): CB 38.440 38.440 38.850 -0.410 RESID 136 (N): H 7.360 7.360 7.785 -0.425 RESID 137 (L): N 116.940 116.940 121.007 -4.067 RESID 137 (L): HA 4.160 4.160 4.016 0.144 RESID 137 (L): CA 55.430 55.430 57.564 -2.134 RESID 137 (L): CB 41.570 41.570 41.705 -0.135 RESID 137 (L): H 7.810 7.810 7.639 0.171 RESID 138 (C): N 115.430 115.430 114.915 0.515 RESID 138 (C): HA 4.410 4.410 4.228 0.182 RESID 138 (C): CA 55.480 55.480 61.191 -5.711 RESID 138 (C): CB 41.200 41.200 26.484 14.716 RESID 138 (C): H 7.450 7.450 7.835 -0.385 RESID 139 (G): C 178.800 178.800 174.286 4.514 RESID 139 (G): CA 45.500 45.500 45.296 0.204 RESID 140 (K): N 119.830 119.830 121.663 -1.833 RESID 140 (K): HA 4.320 4.320 4.220 0.100 RESID 140 (K): C 175.820 175.820 177.323 -1.503 RESID 140 (K): CA 55.680 55.680 56.849 -1.169 RESID 140 (K): CB 32.800 32.800 32.600 0.200 RESID 140 (K): H 7.760 7.760 7.488 0.272 N HA C CA CB H RESID 28 (D): 0.411 ----- -0.154 0.266 -0.202 -0.077 RESID 29 (L): -1.539 ----- 0.453 0.074 0.027 -0.391 RESID 30 (G): -0.055 ----- ----- 0.401 ----- 0.150 RESID 44 (P): ----- ----- ----- 1.423 -0.111 ----- RESID 45 (A): -0.374 ----- ----- -0.147 ----- 0.380 RESID 49 (P): ----- 0.018 ----- 0.105 -0.280 ----- RESID 50 (V): 2.503 -0.045 ----- -0.037 0.222 -0.215 RESID 51 (P): ----- 0.097 ----- -0.329 -0.084 ----- RESID 52 (L): 2.365 0.205 ----- -0.859 0.370 0.141 RESID 53 (P): ----- -0.134 ----- -0.043 -0.264 ----- RESID 54 (S): 0.252 0.175 ----- -1.374 -0.760 0.047 RESID 55 (P): ----- 0.021 ----- 0.059 0.699 ----- RESID 57 (S): ----- 0.079 ----- -2.374 0.520 ----- RESID 58 (N): ----- 0.787 -1.547 -1.078 0.696 ----- RESID 59 (K): -0.944 0.345 1.203 -1.141 0.240 -0.061 RESID 60 (Q): -0.741 -0.184 0.242 0.925 -0.141 0.559 RESID 61 (D): 4.732 0.214 -0.209 0.512 -0.751 -0.055 RESID 62 (I): -4.158 0.204 -2.128 0.575 0.769 0.538 RESID 63 (S): -2.043 0.144 -0.375 0.267 1.359 0.593 RESID 64 (E): 1.305 -0.217 -0.688 -0.243 -0.499 -0.167 RESID 65 (A): -2.830 -0.059 0.384 -0.950 0.363 -0.584 RESID 66 (N): -3.602 0.544 -2.891 -0.010 1.413 0.529 RESID 67 (L): -3.397 0.446 -0.489 -1.940 2.633 -0.577 RESID 68 (A): 5.061 -0.004 -0.648 -0.055 -0.083 0.862 RESID 69 (Y): -2.273 0.227 -1.307 -2.210 -1.057 -1.303 RESID 70 (L): 1.382 0.200 -0.534 -2.691 -0.575 0.172 RESID 71 (W): 2.221 0.105 ----- -1.948 -0.143 0.506 RESID 72 (P): ----- 0.319 ----- 0.452 -1.629 ----- RESID 73 (L): 1.066 0.859 -1.671 -0.676 1.226 -1.388 RESID 74 (T): -5.105 0.072 0.602 -1.348 -1.208 0.417 RESID 75 (V): -6.025 0.550 -1.133 -3.613 0.489 -0.901 RESID 76 (D): -4.174 -0.169 -1.144 -1.974 0.198 -0.268 RESID 77 (H): 1.229 0.371 -2.496 1.047 -2.424 -0.029 RESID 78 (G): -3.978 ----- -0.295 -0.002 ----- -0.280 RESID 79 (T): 3.279 0.203 -0.846 -0.552 1.300 -0.405 RESID 80 (I): -0.489 0.186 0.348 -0.012 -0.916 0.225 RESID 81 (E): -5.552 -0.109 1.670 -0.172 -1.130 0.027 RESID 82 (C): -1.436 -0.207 -0.553 -4.902 16.757 -0.170 RESID 83 (L): 4.095 -0.160 ----- 0.753 -2.502 0.611 RESID 84 (P): ----- 0.092 ----- -1.917 0.181 ----- RESID 85 (S): 4.039 -0.581 0.478 0.296 0.709 -0.318 RESID 86 (D): 0.059 -0.177 0.266 -0.680 -0.824 0.221 RESID 87 (N): -0.105 -0.529 ----- 0.375 -0.930 -0.417 RESID 88 (A): ----- -0.007 -1.645 0.276 0.287 ----- RESID 89 (V): -1.221 -0.019 -0.776 -0.487 0.886 0.407 RESID 90 (F): -3.803 0.089 -0.669 0.203 1.471 -0.091 RESID 91 (V): 1.127 -0.198 1.812 1.179 -1.470 0.462 RESID 92 (A): -0.207 -0.229 ----- 2.160 -1.545 0.258 RESID 93 (P): ----- 0.103 ----- 0.198 0.659 ----- RESID 94 (D): -2.115 -0.039 -0.781 -0.174 0.182 -0.176 RESID 95 (G): -0.079 ----- -0.135 -0.628 ----- 0.407 RESID 96 (T): 2.328 -0.606 -0.812 2.174 -1.819 -0.393 RESID 97 (T): 1.229 -0.106 -0.293 1.043 -0.989 -0.537 RESID 98 (Y): -2.289 -0.232 4.294 0.346 0.872 0.297 RESID 99 (A): -2.108 -0.567 1.233 1.105 2.460 0.322 RESID 100 (L): -5.536 0.230 -2.571 -2.736 2.058 0.450 RESID 101 (N): -3.436 0.012 ----- -1.620 0.910 -0.210 RESID 102 (D): ----- -0.204 0.361 -0.915 -0.643 ----- RESID 103 (R): -0.652 -0.296 0.177 0.333 -0.378 -0.075 RESID 104 (A): -1.978 0.150 0.356 -0.648 1.369 -0.919 RESID 105 (E): 1.026 0.388 2.416 -0.287 -0.209 -0.012 RESID 106 (K): 1.970 -0.078 -0.118 -0.158 -0.746 0.499 RESID 107 (A): 0.952 -0.041 -0.156 0.302 -0.033 -0.181 RESID 108 (G): -1.939 ----- 0.011 -0.472 ----- -0.223 RESID 109 (H): 1.685 -0.225 ----- 1.184 -0.632 -0.168 RESID 111 (P): ----- -0.189 ----- 0.291 -0.034 ----- RESID 112 (I): 0.799 0.428 -4.709 -2.050 3.042 -0.608 RESID 113 (T): -2.314 -0.982 ----- -1.030 -0.361 -1.425 RESID 114 (P): ----- 0.005 ----- 0.950 0.590 ----- RESID 115 (I): 24.870 0.196 -0.023 0.140 0.282 -0.015 RESID 116 (R): -1.306 -0.162 -0.819 1.876 0.409 -0.250 RESID 117 (A): -2.466 -0.110 0.712 -0.383 -0.445 -0.208 RESID 118 (K): -2.664 0.831 1.078 0.761 0.988 0.124 RESID 119 (G): -3.780 ----- ----- 0.210 ----- 0.413 RESID 124 (Y): ----- 0.165 0.941 0.583 -1.883 ----- RESID 125 (I): 1.120 -0.324 ----- 0.326 0.163 0.327 RESID 126 (S): ----- -0.332 1.320 0.712 -0.581 ----- RESID 127 (L): 2.993 -0.395 -1.586 0.498 1.243 0.407 RESID 128 (G): -2.333 ----- ----- 0.896 ----- 0.171 RESID 129 (A): ----- 0.198 1.168 0.387 0.843 ----- RESID 130 (L): 1.954 -0.113 0.537 0.287 0.542 0.623 RESID 131 (L): 2.491 0.055 -0.503 0.481 -0.805 1.190 RESID 132 (S): 0.561 -0.093 0.397 0.263 -0.508 0.660 RESID 133 (T): -1.980 -0.162 -0.807 -0.307 0.261 -0.028 RESID 134 (T): -0.674 -0.171 0.536 0.363 -1.089 -0.064 RESID 135 (L): -0.372 0.576 1.610 -1.217 -0.811 0.494 RESID 136 (N): -0.739 0.104 -2.279 -1.568 -0.410 -0.425 RESID 137 (L): -4.067 0.144 ----- -2.134 -0.135 0.171 RESID 138 (C): 0.515 0.182 ----- -5.711 14.716 -0.385 RESID 139 (G): ----- ----- 4.514 0.204 ----- ----- RESID 140 (K): -1.833 0.100 -1.503 -1.169 0.200 0.272 DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 73 Average Difference: 0.262 +/- 3.917 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 90 Average Difference: -0.031 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 63 Average Difference: 0.161 +/- 1.499 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 92 Average Difference: 0.312 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 2.641 ppm Count: 84 Average Difference: -0.384 +/- 2.628 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 73 Average Difference: 0.001 +/- 0.496 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.624 0.606 RESID 27 (P): CB 32.050 32.050 32.180 -0.130 RESID 28 (D): N 120.030 120.030 120.733 -0.703 RESID 28 (D): C 176.130 176.130 176.273 -0.143 RESID 28 (D): CA 54.170 54.170 54.484 -0.314 RESID 28 (D): CB 40.860 40.860 41.497 -0.637 RESID 28 (D): H 8.260 8.260 8.395 -0.135 RESID 29 (L): N 123.030 123.030 121.488 1.542 RESID 29 (L): C 177.870 177.870 178.064 -0.194 RESID 29 (L): CA 55.160 55.160 54.632 0.528 RESID 29 (L): CB 42.270 42.270 42.806 -0.536 RESID 29 (L): H 8.120 8.120 8.171 -0.051 RESID 30 (G): N 109.350 109.350 109.754 -0.404 RESID 30 (G): CA 45.340 45.340 45.520 -0.180 RESID 30 (G): H 8.410 8.410 8.370 0.040 RESID 44 (P): CA 63.590 63.590 62.377 1.213 RESID 44 (P): CB 31.990 31.990 32.157 -0.167 RESID 45 (A): N 122.140 122.140 123.879 -1.739 RESID 45 (A): CA 52.670 52.670 52.802 -0.132 RESID 45 (A): H 8.350 8.350 7.968 0.382 RESID 49 (P): HA 4.300 4.300 4.252 0.048 RESID 49 (P): CA 62.950 62.950 62.827 0.123 RESID 49 (P): CB 31.990 31.990 32.269 -0.279 RESID 50 (V): N 124.190 124.190 121.283 2.907 RESID 50 (V): HA 4.320 4.320 4.292 0.028 RESID 50 (V): CA 59.850 59.850 59.298 0.552 RESID 50 (V): CB 32.480 32.480 31.639 0.841 RESID 50 (V): H 8.070 8.070 8.290 -0.220 RESID 51 (P): HA 4.350 4.350 4.325 0.025 RESID 51 (P): CA 62.930 62.930 63.165 -0.235 RESID 51 (P): CB 31.980 31.980 32.093 -0.113 RESID 52 (L): N 124.500 124.500 122.083 2.417 RESID 52 (L): HA 4.490 4.490 4.256 0.234 RESID 52 (L): CA 52.890 52.890 53.847 -0.957 RESID 52 (L): CB 42.190 42.190 41.608 0.582 RESID 52 (L): H 8.360 8.360 8.185 0.175 RESID 53 (P): HA 4.410 4.410 4.456 -0.046 RESID 53 (P): CA 62.330 62.330 62.862 -0.532 RESID 53 (P): CB 31.990 31.990 32.161 -0.171 RESID 54 (S): N 117.380 117.380 117.476 -0.096 RESID 54 (S): HA 4.600 4.600 4.371 0.229 RESID 54 (S): CA 56.710 56.710 57.188 -0.478 RESID 54 (S): CB 62.500 62.500 63.214 -0.714 RESID 54 (S): H 8.400 8.400 8.228 0.172 RESID 55 (P): HA 4.550 4.550 4.607 -0.057 RESID 55 (P): CA 62.540 62.540 62.476 0.064 RESID 55 (P): CB 32.620 32.620 32.195 0.425 RESID 57 (S): HA 4.420 4.420 4.268 0.152 RESID 57 (S): CA 57.580 57.580 60.028 -2.448 RESID 57 (S): CB 63.780 63.780 63.073 0.707 RESID 58 (N): HA 4.990 4.990 4.262 0.728 RESID 58 (N): C 172.230 172.230 173.632 -1.402 RESID 58 (N): CA 53.670 53.670 55.182 -1.512 RESID 58 (N): CB 37.850 37.850 37.908 -0.058 RESID 59 (K): N 117.660 117.660 116.747 0.913 RESID 59 (K): HA 5.360 5.360 5.128 0.232 RESID 59 (K): C 175.120 175.120 174.376 0.744 RESID 59 (K): CA 54.860 54.860 55.564 -0.704 RESID 59 (K): CB 36.450 36.450 37.334 -0.884 RESID 59 (K): H 7.640 7.640 7.784 -0.144 RESID 60 (Q): N 120.680 120.680 119.325 1.355 RESID 60 (Q): HA 4.490 4.490 4.643 -0.153 RESID 60 (Q): C 173.640 173.640 173.202 0.438 RESID 60 (Q): CA 55.480 55.480 54.940 0.540 RESID 60 (Q): CB 33.990 33.990 34.221 -0.231 RESID 60 (Q): H 8.930 8.930 8.433 0.497 RESID 61 (D): N 126.170 126.170 121.402 4.768 RESID 61 (D): HA 5.050 5.050 4.864 0.186 RESID 61 (D): C 175.000 175.000 175.216 -0.216 RESID 61 (D): CA 54.880 54.880 54.234 0.646 RESID 61 (D): CB 40.770 40.770 41.671 -0.901 RESID 61 (D): H 8.540 8.540 8.575 -0.035 RESID 62 (I): N 121.100 121.100 125.333 -4.233 RESID 62 (I): HA 4.780 4.780 4.527 0.254 RESID 62 (I): C 171.480 171.480 173.685 -2.205 RESID 62 (I): CA 60.090 60.090 59.386 0.704 RESID 62 (I): CB 43.140 43.140 42.336 0.804 RESID 62 (I): H 8.970 8.970 8.530 0.440 RESID 63 (S): N 119.430 119.430 121.767 -2.337 RESID 63 (S): HA 4.680 4.680 4.477 0.203 RESID 63 (S): C 174.030 174.030 174.538 -0.508 RESID 63 (S): CA 56.550 56.550 56.489 0.061 RESID 63 (S): CB 67.320 67.320 66.142 1.178 RESID 63 (S): H 8.520 8.520 8.079 0.441 RESID 64 (E): N 121.250 121.250 120.281 0.969 RESID 64 (E): HA 2.770 2.770 2.971 -0.201 RESID 64 (E): C 177.190 177.190 177.929 -0.739 RESID 64 (E): CA 58.590 58.590 59.036 -0.446 RESID 64 (E): CB 28.140 28.140 28.599 -0.459 RESID 64 (E): H 7.400 7.400 7.623 -0.223 RESID 65 (A): N 119.250 119.250 122.252 -3.002 RESID 65 (A): HA 3.860 3.860 3.887 -0.027 RESID 65 (A): C 179.630 179.630 179.779 -0.149 RESID 65 (A): CA 53.810 53.810 54.825 -1.016 RESID 65 (A): CB 18.400 18.400 17.890 0.510 RESID 65 (A): H 7.700 7.700 8.305 -0.605 RESID 66 (N): N 112.360 112.360 116.915 -4.555 RESID 66 (N): HA 5.030 5.030 4.481 0.549 RESID 66 (N): C 174.580 174.580 177.362 -2.782 RESID 66 (N): CA 55.550 55.550 55.819 -0.269 RESID 66 (N): CB 39.930 39.930 38.422 1.508 RESID 66 (N): H 7.960 7.960 7.543 0.417 RESID 67 (L): N 115.390 115.390 118.601 -3.211 RESID 67 (L): HA 4.650 4.650 4.220 0.430 RESID 67 (L): C 176.500 176.500 176.906 -0.406 RESID 67 (L): CA 54.350 54.350 56.128 -1.778 RESID 67 (L): CB 44.670 44.670 42.029 2.641 RESID 67 (L): H 7.050 7.050 7.589 -0.539 RESID 68 (A): N 125.680 125.680 120.374 5.306 RESID 68 (A): HA 3.890 3.890 3.764 0.126 RESID 68 (A): C 177.480 177.480 178.278 -0.798 RESID 68 (A): CA 53.550 53.550 53.354 0.196 RESID 68 (A): CB 17.150 17.150 17.203 -0.053 RESID 68 (A): H 8.880 8.880 8.003 0.877 RESID 69 (Y): N 119.780 119.780 120.125 -0.345 RESID 69 (Y): HA 4.490 4.490 4.321 0.169 RESID 69 (Y): C 175.340 175.340 177.306 -1.966 RESID 69 (Y): CA 58.640 58.640 60.703 -2.063 RESID 69 (Y): CB 37.280 37.280 38.045 -0.765 RESID 69 (Y): H 7.420 7.420 8.501 -1.081 RESID 70 (L): N 118.820 118.820 116.894 1.926 RESID 70 (L): HA 4.290 4.290 4.154 0.136 RESID 70 (L): C 176.770 176.770 177.441 -0.671 RESID 70 (L): CA 53.880 53.880 55.557 -1.677 RESID 70 (L): CB 41.300 41.300 41.769 -0.469 RESID 70 (L): H 7.690 7.690 7.456 0.234 RESID 71 (W): N 124.110 124.110 122.669 1.441 RESID 71 (W): HA 4.590 4.590 4.540 0.050 RESID 71 (W): CA 54.150 54.150 56.019 -1.869 RESID 71 (W): CB 30.210 30.210 30.462 -0.252 RESID 71 (W): H 8.130 8.130 7.693 0.437 RESID 72 (P): HA 4.580 4.580 4.384 0.196 RESID 72 (P): CA 63.590 63.590 63.212 0.378 RESID 72 (P): CB 31.060 31.060 32.756 -1.696 RESID 73 (L): N 118.760 118.760 117.419 1.341 RESID 73 (L): HA 5.400 5.400 4.531 0.869 RESID 73 (L): C 176.620 176.620 178.185 -1.565 RESID 73 (L): CA 53.050 53.050 53.506 -0.456 RESID 73 (L): CB 44.260 44.260 43.141 1.119 RESID 73 (L): H 5.190 5.190 6.593 -1.403 RESID 74 (T): N 110.120 110.120 114.845 -4.725 RESID 74 (T): HA 4.250 4.250 4.217 0.033 RESID 74 (T): C 176.080 176.080 175.669 0.411 RESID 74 (T): CA 62.690 62.690 64.259 -1.569 RESID 74 (T): CB 67.930 67.930 69.325 -1.395 RESID 74 (T): H 9.010 9.010 8.605 0.405 RESID 75 (V): N 113.030 113.030 118.753 -5.723 RESID 75 (V): HA 4.810 4.810 4.178 0.632 RESID 75 (V): C 176.010 176.010 176.911 -0.901 RESID 75 (V): CA 59.100 59.100 62.210 -3.110 RESID 75 (V): CB 33.220 33.220 32.519 0.701 RESID 75 (V): H 6.660 6.660 7.695 -1.035 RESID 76 (D): N 119.590 119.590 123.644 -4.054 RESID 76 (D): HA 4.490 4.490 4.688 -0.198 RESID 76 (D): C 175.060 175.060 176.280 -1.220 RESID 76 (D): CA 55.110 55.110 57.067 -1.957 RESID 76 (D): CB 41.300 41.300 41.034 0.266 RESID 76 (D): H 8.770 8.770 9.086 -0.316 RESID 77 (H): N 113.300 113.300 111.981 1.319 RESID 77 (H): HA 5.090 5.090 4.715 0.375 RESID 77 (H): C 171.370 171.370 173.835 -2.465 RESID 77 (H): CA 55.590 55.590 54.572 1.018 RESID 77 (H): CB 30.190 30.190 32.566 -2.376 RESID 77 (H): H 7.650 7.650 7.676 -0.026 RESID 78 (G): N 101.350 101.350 105.629 -4.279 RESID 78 (G): C 172.110 172.110 172.112 -0.002 RESID 78 (G): CA 45.810 45.810 45.798 0.012 RESID 78 (G): H 8.450 8.450 8.768 -0.318 RESID 79 (T): N 120.230 120.230 117.352 2.878 RESID 79 (T): HA 5.110 5.110 4.882 0.228 RESID 79 (T): C 172.920 172.920 173.826 -0.906 RESID 79 (T): CA 61.480 61.480 61.760 -0.280 RESID 79 (T): CB 72.130 72.130 70.910 1.220 RESID 79 (T): H 8.080 8.080 8.516 -0.436 RESID 80 (I): N 119.620 119.620 121.004 -1.384 RESID 80 (I): HA 5.140 5.140 4.951 0.189 RESID 80 (I): C 174.340 174.340 174.143 0.197 RESID 80 (I): CA 59.350 59.350 59.430 -0.080 RESID 80 (I): CB 39.550 39.550 40.039 -0.489 RESID 80 (I): H 8.970 8.970 8.715 0.255 RESID 81 (E): N 119.960 119.960 124.133 -4.173 RESID 81 (E): HA 5.000 5.000 5.137 -0.137 RESID 81 (E): C 176.130 176.130 174.907 1.223 RESID 81 (E): CA 54.560 54.560 54.871 -0.311 RESID 81 (E): CB 33.390 33.390 34.745 -1.355 RESID 81 (E): H 8.350 8.350 8.277 0.073 RESID 82 (C): N 123.110 123.110 121.897 1.213 RESID 82 (C): HA 4.930 4.930 5.166 -0.236 RESID 82 (C): C 174.430 174.430 175.056 -0.626 RESID 82 (C): CA 54.240 54.240 59.072 -4.832 RESID 82 (C): CB 43.720 43.720 27.249 16.471 RESID 82 (C): H 8.220 8.220 8.483 -0.263 RESID 83 (L): N 131.660 131.660 126.452 5.208 RESID 83 (L): HA 4.530 4.530 4.664 -0.134 RESID 83 (L): CA 53.900 53.900 53.067 0.833 RESID 83 (L): CB 40.200 40.200 42.182 -1.982 RESID 83 (L): H 8.910 8.910 8.181 0.729 RESID 84 (P): HA 4.370 4.370 4.218 0.152 RESID 84 (P): CA 63.190 63.190 65.193 -2.003 RESID 84 (P): CB 31.930 31.930 31.740 0.190 RESID 85 (S): N 117.620 117.620 112.530 5.090 RESID 85 (S): HA 3.870 3.870 4.314 -0.444 RESID 85 (S): C 174.350 174.350 174.411 -0.061 RESID 85 (S): CA 58.970 58.970 58.415 0.555 RESID 85 (S): CB 63.820 63.820 62.905 0.915 RESID 85 (S): H 7.660 7.660 8.093 -0.433 RESID 86 (D): N 117.590 117.590 118.805 -1.215 RESID 86 (D): HA 4.140 4.140 4.316 -0.176 RESID 86 (D): C 174.480 174.480 174.291 0.189 RESID 86 (D): CA 54.980 54.980 55.727 -0.747 RESID 86 (D): CB 37.850 37.850 38.688 -0.839 RESID 86 (D): H 8.490 8.490 8.375 0.115 RESID 87 (N): N 117.160 117.160 116.181 0.979 RESID 87 (N): HA 4.530 4.530 4.963 -0.433 RESID 87 (N): CA 52.480 52.480 52.115 0.364 RESID 87 (N): CB 40.040 40.040 40.636 -0.596 RESID 87 (N): H 7.260 7.260 7.866 -0.606 RESID 88 (A): HA 4.730 4.730 4.703 0.027 RESID 88 (A): C 174.620 174.620 176.535 -1.915 RESID 88 (A): CA 51.230 51.230 51.026 0.204 RESID 88 (A): CB 20.540 20.540 20.386 0.155 RESID 89 (V): N 116.580 116.580 117.966 -1.386 RESID 89 (V): HA 5.100 5.100 5.117 -0.017 RESID 89 (V): C 172.750 172.750 173.498 -0.748 RESID 89 (V): CA 58.980 58.980 59.493 -0.513 RESID 89 (V): CB 36.220 36.220 35.355 0.865 RESID 89 (V): H 8.740 8.740 8.289 0.451 RESID 90 (F): N 120.300 120.300 124.169 -3.869 RESID 90 (F): HA 5.150 5.150 5.076 0.074 RESID 90 (F): C 172.910 172.910 173.544 -0.634 RESID 90 (F): CA 55.800 55.800 55.578 0.222 RESID 90 (F): CB 43.650 43.650 42.079 1.571 RESID 90 (F): H 8.950 8.950 9.089 -0.139 RESID 91 (V): N 129.020 129.020 128.419 0.601 RESID 91 (V): HA 4.460 4.460 4.579 -0.119 RESID 91 (V): C 175.910 175.910 174.059 1.851 RESID 91 (V): CA 60.780 60.780 60.613 0.167 RESID 91 (V): CB 32.020 32.020 33.981 -1.961 RESID 91 (V): H 9.090 9.090 8.683 0.407 RESID 92 (A): N 129.760 129.760 129.164 0.596 RESID 92 (A): HA 4.500 4.500 4.762 -0.262 RESID 92 (A): CA 50.850 50.850 48.586 2.264 RESID 92 (A): CB 18.050 18.050 19.414 -1.364 RESID 92 (A): H 8.680 8.680 8.452 0.228 RESID 93 (P): HA 4.160 4.160 4.066 0.094 RESID 93 (P): CA 65.400 65.400 65.080 0.320 RESID 93 (P): CB 31.940 31.940 31.611 0.329 RESID 94 (D): N 113.220 113.220 114.962 -1.742 RESID 94 (D): HA 4.420 4.420 4.464 -0.044 RESID 94 (D): C 176.980 176.980 177.479 -0.499 RESID 94 (D): CA 53.530 53.530 53.975 -0.445 RESID 94 (D): CB 39.580 39.580 39.850 -0.270 RESID 94 (D): H 7.890 7.890 7.802 0.088 RESID 95 (G): N 109.120 109.120 108.330 0.790 RESID 95 (G): C 174.440 174.440 174.313 0.127 RESID 95 (G): CA 44.560 44.560 45.134 -0.574 RESID 95 (G): H 8.500 8.500 8.143 0.357 RESID 96 (T): N 120.350 120.350 118.563 1.787 RESID 96 (T): HA 3.780 3.780 4.427 -0.647 RESID 96 (T): C 172.590 172.590 173.282 -0.692 RESID 96 (T): CA 64.660 64.660 61.979 2.681 RESID 96 (T): CB 68.330 68.330 70.031 -1.702 RESID 96 (T): H 8.100 8.100 8.373 -0.273 RESID 97 (T): N 122.660 122.660 121.714 0.946 RESID 97 (T): HA 4.590 4.590 4.643 -0.053 RESID 97 (T): C 173.000 173.000 173.423 -0.423 RESID 97 (T): CA 62.700 62.700 62.328 0.372 RESID 97 (T): CB 68.840 68.840 69.610 -0.770 RESID 97 (T): H 7.850 7.850 8.360 -0.510 RESID 98 (Y): N 122.890 122.890 125.521 -2.631 RESID 98 (Y): HA 4.940 4.940 5.192 -0.252 RESID 98 (Y): C 178.970 178.970 174.832 4.138 RESID 98 (Y): CA 56.510 56.510 56.120 0.390 RESID 98 (Y): CB 42.950 42.950 42.026 0.924 RESID 98 (Y): H 9.460 9.460 9.187 0.273 RESID 99 (A): N 121.760 121.760 124.148 -2.388 RESID 99 (A): HA 4.110 4.110 4.682 -0.572 RESID 99 (A): C 178.010 178.010 176.501 1.509 RESID 99 (A): CA 52.270 52.270 51.175 1.095 RESID 99 (A): CB 22.050 22.050 19.655 2.395 RESID 99 (A): H 9.110 9.110 8.859 0.251 RESID 100 (L): N 119.330 119.330 124.687 -5.357 RESID 100 (L): HA 4.470 4.470 4.214 0.256 RESID 100 (L): C 174.720 174.720 177.043 -2.323 RESID 100 (L): CA 54.140 54.140 56.818 -2.678 RESID 100 (L): CB 44.630 44.630 42.543 2.087 RESID 100 (L): H 8.950 8.950 8.353 0.597 RESID 101 (N): N 112.600 112.600 115.278 -2.678 RESID 101 (N): HA 4.920 4.920 4.902 0.018 RESID 101 (N): CA 49.930 49.930 51.125 -1.195 RESID 101 (N): CB 40.600 40.600 39.571 1.029 RESID 101 (N): H 7.550 7.550 7.711 -0.161 RESID 102 (D): HA 4.190 4.190 4.325 -0.135 RESID 102 (D): C 178.770 178.770 177.872 0.898 RESID 102 (D): CA 56.880 56.880 57.810 -0.930 RESID 102 (D): CB 39.980 39.980 41.235 -1.255 RESID 103 (R): N 119.370 119.370 119.436 -0.066 RESID 103 (R): HA 3.830 3.830 4.078 -0.248 RESID 103 (R): C 178.550 178.550 178.353 0.197 RESID 103 (R): CA 59.380 59.380 59.090 0.291 RESID 103 (R): CB 29.500 29.500 29.931 -0.431 RESID 103 (R): H 7.970 7.970 8.070 -0.100 RESID 104 (A): N 120.110 120.110 122.262 -2.152 RESID 104 (A): HA 4.210 4.210 4.088 0.122 RESID 104 (A): C 179.510 179.510 179.488 0.022 RESID 104 (A): CA 54.750 54.750 55.316 -0.566 RESID 104 (A): CB 19.670 19.670 18.373 1.296 RESID 104 (A): H 7.610 7.610 8.528 -0.918 RESID 105 (E): N 120.460 120.460 118.589 1.871 RESID 105 (E): HA 4.710 4.710 4.268 0.442 RESID 105 (E): C 181.710 181.710 179.643 2.067 RESID 105 (E): CA 58.680 58.680 58.844 -0.164 RESID 105 (E): CB 29.490 29.490 29.587 -0.097 RESID 105 (E): H 7.750 7.750 7.787 -0.037 RESID 106 (K): N 121.980 121.980 120.732 1.248 RESID 106 (K): HA 4.020 4.020 4.082 -0.062 RESID 106 (K): C 177.890 177.890 177.937 -0.047 RESID 106 (K): CA 58.470 58.470 58.707 -0.237 RESID 106 (K): CB 31.730 31.730 32.441 -0.711 RESID 106 (K): H 8.380 8.380 7.922 0.458 RESID 107 (A): N 119.850 119.850 118.916 0.934 RESID 107 (A): HA 4.260 4.260 4.300 -0.040 RESID 107 (A): C 177.210 177.210 177.419 -0.209 RESID 107 (A): CA 52.270 52.270 51.995 0.275 RESID 107 (A): CB 18.740 18.740 18.807 -0.067 RESID 107 (A): H 7.400 7.400 7.597 -0.197 RESID 108 (G): N 104.560 104.560 106.418 -1.858 RESID 108 (G): C 174.300 174.300 174.311 -0.011 RESID 108 (G): CA 44.610 44.610 45.075 -0.466 RESID 108 (G): H 7.560 7.560 7.788 -0.228 RESID 109 (H): N 122.550 122.550 120.889 1.661 RESID 109 (H): HA 4.770 4.770 4.992 -0.222 RESID 109 (H): CA 54.580 54.580 53.405 1.175 RESID 109 (H): CB 29.590 29.590 30.214 -0.624 RESID 109 (H): H 7.590 7.590 7.748 -0.158 RESID 111 (P): HA 4.560 4.560 4.801 -0.241 RESID 111 (P): CA 62.730 62.730 62.231 0.499 RESID 111 (P): CB 32.800 32.800 32.985 -0.185 RESID 112 (I): N 119.770 119.770 119.300 0.470 RESID 112 (I): HA 3.860 3.860 3.487 0.373 RESID 112 (I): C 172.800 172.800 177.587 -4.787 RESID 112 (I): CA 61.190 61.190 63.444 -2.254 RESID 112 (I): CB 40.440 40.440 37.260 3.180 RESID 112 (I): H 7.890 7.890 8.291 -0.401 RESID 113 (T): N 113.610 113.610 116.433 -2.823 RESID 113 (T): HA 3.010 3.010 3.965 -0.955 RESID 113 (T): CA 66.860 66.860 68.021 -1.161 RESID 113 (T): CB 66.920 66.920 67.291 -0.371 RESID 113 (T): H 7.070 7.070 8.594 -1.524 RESID 114 (P): HA 4.340 4.340 4.316 0.024 RESID 114 (P): CA 66.080 66.080 65.180 0.901 RESID 114 (P): CB 32.080 32.080 31.499 0.581 RESID 115 (I): N 134.770 134.770 110.572 24.198 RESID 115 (I): HA 4.610 4.610 4.437 0.173 RESID 115 (I): C 174.800 174.800 175.066 -0.266 RESID 115 (I): CA 60.000 60.000 60.160 -0.160 RESID 115 (I): CB 37.860 37.860 37.348 0.512 RESID 115 (I): H 7.510 7.510 7.564 -0.054 RESID 116 (R): N 120.890 120.890 121.721 -0.831 RESID 116 (R): HA 3.970 3.970 4.204 -0.234 RESID 116 (R): C 174.910 174.910 175.614 -0.704 RESID 116 (R): CA 57.780 57.780 55.754 2.026 RESID 116 (R): CB 31.870 31.870 30.732 1.138 RESID 116 (R): H 7.280 7.280 7.606 -0.326 RESID 117 (A): N 125.400 125.400 125.227 0.173 RESID 117 (A): HA 4.230 4.230 4.494 -0.264 RESID 117 (A): C 176.290 176.290 176.129 0.161 RESID 117 (A): CA 50.780 50.780 50.813 -0.033 RESID 117 (A): CB 20.290 20.290 21.219 -0.929 RESID 117 (A): H 8.150 8.150 8.374 -0.224 RESID 118 (K): N 119.890 119.890 121.991 -2.101 RESID 118 (K): HA 4.590 4.590 3.930 0.660 RESID 118 (K): C 177.400 177.400 176.224 1.176 RESID 118 (K): CA 55.670 55.670 55.349 0.321 RESID 118 (K): CB 34.510 34.510 33.703 0.807 RESID 118 (K): H 8.360 8.360 8.330 0.030 RESID 119 (G): N 108.630 108.630 110.203 -1.573 RESID 119 (G): CA 43.610 43.610 43.953 -0.343 RESID 119 (G): H 8.320 8.320 8.014 0.306 RESID 124 (Y): HA 4.900 4.900 4.753 0.147 RESID 124 (Y): C 177.430 177.430 176.447 0.983 RESID 124 (Y): CA 57.970 57.970 57.402 0.568 RESID 124 (Y): CB 38.650 38.650 40.372 -1.722 RESID 125 (I): N 123.670 123.670 122.291 1.379 RESID 125 (I): HA 3.840 3.840 4.206 -0.366 RESID 125 (I): CA 61.730 61.730 61.285 0.445 RESID 125 (I): CB 38.510 38.510 38.446 0.064 RESID 125 (I): H 8.340 8.340 7.998 0.342 RESID 126 (S): HA 4.070 4.070 4.445 -0.375 RESID 126 (S): C 176.290 176.290 175.284 1.006 RESID 126 (S): CA 59.190 59.190 58.269 0.921 RESID 126 (S): CB 63.200 63.200 63.747 -0.547 RESID 127 (L): N 127.030 127.030 124.809 2.221 RESID 127 (L): HA 3.940 3.940 4.298 -0.358 RESID 127 (L): C 176.660 176.660 178.390 -1.730 RESID 127 (L): CA 55.110 55.110 54.620 0.490 RESID 127 (L): CB 42.930 42.930 41.712 1.218 RESID 127 (L): H 8.790 8.790 8.538 0.252 RESID 128 (G): N 106.600 106.600 108.826 -2.226 RESID 128 (G): CA 48.530 48.530 47.557 0.973 RESID 128 (G): H 8.450 8.450 8.317 0.133 RESID 129 (A): HA 4.230 4.230 4.039 0.191 RESID 129 (A): C 180.410 180.410 179.189 1.221 RESID 129 (A): CA 54.920 54.920 54.558 0.362 RESID 129 (A): CB 19.130 19.130 18.300 0.830 RESID 130 (L): N 122.550 122.550 120.592 1.958 RESID 130 (L): HA 3.920 3.920 4.031 -0.111 RESID 130 (L): C 179.020 179.020 178.446 0.574 RESID 130 (L): CA 57.630 57.630 57.426 0.204 RESID 130 (L): CB 42.140 42.140 41.608 0.532 RESID 130 (L): H 8.040 8.040 7.418 0.622 RESID 131 (L): N 121.910 121.910 119.296 2.614 RESID 131 (L): HA 3.920 3.920 3.860 0.060 RESID 131 (L): C 177.910 177.910 178.393 -0.483 RESID 131 (L): CA 58.570 58.570 58.118 0.452 RESID 131 (L): CB 40.720 40.720 41.512 -0.792 RESID 131 (L): H 9.060 9.060 7.830 1.230 RESID 132 (S): N 115.530 115.530 114.942 0.588 RESID 132 (S): HA 3.970 3.970 4.090 -0.120 RESID 132 (S): C 177.140 177.140 176.819 0.321 RESID 132 (S): CA 62.340 62.340 62.358 -0.019 RESID 132 (S): CB 62.370 62.370 62.835 -0.465 RESID 132 (S): H 8.730 8.730 8.124 0.606 RESID 133 (T): N 116.960 116.960 117.984 -1.024 RESID 133 (T): HA 3.860 3.860 4.041 -0.181 RESID 133 (T): C 175.670 175.670 176.465 -0.795 RESID 133 (T): CA 66.930 66.930 66.934 -0.004 RESID 133 (T): CB 68.880 68.880 68.334 0.546 RESID 133 (T): H 7.750 7.750 7.790 -0.040 RESID 134 (T): N 118.830 118.830 118.966 -0.136 RESID 134 (T): HA 3.780 3.780 4.116 -0.336 RESID 134 (T): C 176.750 176.750 176.471 0.279 RESID 134 (T): CA 67.650 67.650 66.606 1.044 RESID 134 (T): CB 67.560 67.560 68.383 -0.823 RESID 134 (T): H 7.570 7.570 7.746 -0.176 RESID 135 (L): N 121.420 121.420 121.806 -0.386 RESID 135 (L): HA 4.490 4.490 3.943 0.547 RESID 135 (L): C 180.050 180.050 179.026 1.024 RESID 135 (L): CA 57.010 57.010 58.280 -1.270 RESID 135 (L): CB 40.610 40.610 41.398 -0.788 RESID 135 (L): H 8.650 8.650 8.373 0.277 RESID 136 (N): N 117.010 117.010 117.404 -0.394 RESID 136 (N): HA 4.540 4.540 4.433 0.107 RESID 136 (N): C 175.980 175.980 177.650 -1.670 RESID 136 (N): CA 54.770 54.770 56.119 -1.349 RESID 136 (N): CB 38.440 38.440 38.668 -0.228 RESID 136 (N): H 7.360 7.360 7.769 -0.409 RESID 137 (L): N 116.940 116.940 119.531 -2.591 RESID 137 (L): HA 4.160 4.160 3.958 0.202 RESID 137 (L): CA 55.430 55.430 57.742 -2.312 RESID 137 (L): CB 41.570 41.570 41.721 -0.151 RESID 137 (L): H 7.810 7.810 7.606 0.204 RESID 138 (C): N 115.430 115.430 114.964 0.466 RESID 138 (C): HA 4.410 4.410 4.250 0.160 RESID 138 (C): CA 55.480 55.480 60.991 -5.511 RESID 138 (C): CB 41.200 41.200 26.382 14.818 RESID 138 (C): H 7.450 7.450 7.887 -0.437 RESID 139 (G): C 178.800 178.800 173.809 4.991 RESID 139 (G): CA 45.500 45.500 45.024 0.476 RESID 140 (K): N 119.830 119.830 122.152 -2.322 RESID 140 (K): HA 4.320 4.320 4.417 -0.097 RESID 140 (K): C 175.820 175.820 177.125 -1.305 RESID 140 (K): CA 55.680 55.680 56.270 -0.590 RESID 140 (K): CB 32.800 32.800 33.180 -0.380 RESID 140 (K): H 7.760 7.760 7.415 0.345 N HA C CA CB H RESID 28 (D): -0.703 ----- -0.143 -0.314 -0.637 -0.135 RESID 29 (L): 1.542 ----- -0.194 0.528 -0.536 -0.051 RESID 30 (G): -0.404 ----- ----- -0.180 ----- 0.040 RESID 44 (P): ----- ----- ----- 1.213 -0.167 ----- RESID 45 (A): -1.739 ----- ----- -0.132 ----- 0.382 RESID 49 (P): ----- 0.048 ----- 0.123 -0.279 ----- RESID 50 (V): 2.907 0.028 ----- 0.552 0.841 -0.220 RESID 51 (P): ----- 0.025 ----- -0.235 -0.113 ----- RESID 52 (L): 2.417 0.234 ----- -0.957 0.582 0.175 RESID 53 (P): ----- -0.046 ----- -0.532 -0.171 ----- RESID 54 (S): -0.096 0.229 ----- -0.478 -0.714 0.172 RESID 55 (P): ----- -0.057 ----- 0.064 0.425 ----- RESID 57 (S): ----- 0.152 ----- -2.448 0.707 ----- RESID 58 (N): ----- 0.728 -1.402 -1.512 -0.058 ----- RESID 59 (K): 0.913 0.232 0.744 -0.704 -0.884 -0.144 RESID 60 (Q): 1.355 -0.153 0.438 0.540 -0.231 0.497 RESID 61 (D): 4.768 0.186 -0.216 0.646 -0.901 -0.035 RESID 62 (I): -4.233 0.254 -2.205 0.704 0.804 0.440 RESID 63 (S): -2.337 0.203 -0.508 0.061 1.178 0.441 RESID 64 (E): 0.969 -0.201 -0.739 -0.446 -0.459 -0.223 RESID 65 (A): -3.002 -0.027 -0.149 -1.016 0.510 -0.605 RESID 66 (N): -4.555 0.549 -2.782 -0.269 1.508 0.417 RESID 67 (L): -3.211 0.430 -0.406 -1.778 2.641 -0.539 RESID 68 (A): 5.306 0.126 -0.798 0.196 -0.053 0.877 RESID 69 (Y): -0.345 0.169 -1.966 -2.063 -0.765 -1.081 RESID 70 (L): 1.926 0.136 -0.671 -1.677 -0.469 0.234 RESID 71 (W): 1.441 0.050 ----- -1.869 -0.252 0.437 RESID 72 (P): ----- 0.196 ----- 0.378 -1.696 ----- RESID 73 (L): 1.341 0.869 -1.565 -0.456 1.119 -1.403 RESID 74 (T): -4.725 0.033 0.411 -1.569 -1.395 0.405 RESID 75 (V): -5.723 0.632 -0.901 -3.110 0.701 -1.035 RESID 76 (D): -4.054 -0.198 -1.220 -1.957 0.266 -0.316 RESID 77 (H): 1.319 0.375 -2.465 1.018 -2.376 -0.026 RESID 78 (G): -4.279 ----- -0.002 0.012 ----- -0.318 RESID 79 (T): 2.878 0.228 -0.906 -0.280 1.220 -0.436 RESID 80 (I): -1.384 0.189 0.197 -0.080 -0.489 0.255 RESID 81 (E): -4.173 -0.137 1.223 -0.311 -1.355 0.073 RESID 82 (C): 1.213 -0.236 -0.626 -4.832 16.471 -0.263 RESID 83 (L): 5.208 -0.134 ----- 0.833 -1.982 0.729 RESID 84 (P): ----- 0.152 ----- -2.003 0.190 ----- RESID 85 (S): 5.090 -0.444 -0.061 0.555 0.915 -0.433 RESID 86 (D): -1.215 -0.176 0.189 -0.747 -0.839 0.115 RESID 87 (N): 0.979 -0.433 ----- 0.364 -0.596 -0.606 RESID 88 (A): ----- 0.027 -1.915 0.204 0.155 ----- RESID 89 (V): -1.386 -0.017 -0.748 -0.513 0.865 0.451 RESID 90 (F): -3.869 0.074 -0.634 0.222 1.571 -0.139 RESID 91 (V): 0.601 -0.119 1.851 0.167 -1.961 0.407 RESID 92 (A): 0.596 -0.262 ----- 2.264 -1.364 0.228 RESID 93 (P): ----- 0.094 ----- 0.320 0.329 ----- RESID 94 (D): -1.742 -0.044 -0.499 -0.445 -0.270 0.088 RESID 95 (G): 0.790 ----- 0.127 -0.574 ----- 0.357 RESID 96 (T): 1.787 -0.647 -0.692 2.681 -1.702 -0.273 RESID 97 (T): 0.946 -0.053 -0.423 0.372 -0.770 -0.510 RESID 98 (Y): -2.631 -0.252 4.138 0.390 0.924 0.273 RESID 99 (A): -2.388 -0.572 1.509 1.095 2.395 0.251 RESID 100 (L): -5.357 0.256 -2.323 -2.678 2.087 0.597 RESID 101 (N): -2.678 0.018 ----- -1.195 1.029 -0.161 RESID 102 (D): ----- -0.135 0.898 -0.930 -1.255 ----- RESID 103 (R): -0.066 -0.248 0.197 0.291 -0.431 -0.100 RESID 104 (A): -2.152 0.122 0.022 -0.566 1.296 -0.918 RESID 105 (E): 1.871 0.442 2.067 -0.164 -0.097 -0.037 RESID 106 (K): 1.248 -0.062 -0.047 -0.237 -0.711 0.458 RESID 107 (A): 0.934 -0.040 -0.209 0.275 -0.067 -0.197 RESID 108 (G): -1.858 ----- -0.011 -0.466 ----- -0.228 RESID 109 (H): 1.661 -0.222 ----- 1.175 -0.624 -0.158 RESID 111 (P): ----- -0.241 ----- 0.499 -0.185 ----- RESID 112 (I): 0.470 0.373 -4.787 -2.254 3.180 -0.401 RESID 113 (T): -2.823 -0.955 ----- -1.161 -0.371 -1.524 RESID 114 (P): ----- 0.024 ----- 0.901 0.581 ----- RESID 115 (I): 24.198 0.173 -0.266 -0.160 0.512 -0.054 RESID 116 (R): -0.831 -0.234 -0.704 2.026 1.138 -0.326 RESID 117 (A): 0.173 -0.264 0.161 -0.033 -0.929 -0.224 RESID 118 (K): -2.101 0.660 1.176 0.321 0.807 0.030 RESID 119 (G): -1.573 ----- ----- -0.343 ----- 0.306 RESID 124 (Y): ----- 0.147 0.983 0.568 -1.722 ----- RESID 125 (I): 1.379 -0.366 ----- 0.445 0.064 0.342 RESID 126 (S): ----- -0.375 1.006 0.921 -0.547 ----- RESID 127 (L): 2.221 -0.358 -1.730 0.490 1.218 0.252 RESID 128 (G): -2.226 ----- ----- 0.973 ----- 0.133 RESID 129 (A): ----- 0.191 1.221 0.362 0.830 ----- RESID 130 (L): 1.958 -0.111 0.574 0.204 0.532 0.622 RESID 131 (L): 2.614 0.060 -0.483 0.452 -0.792 1.230 RESID 132 (S): 0.588 -0.120 0.321 -0.019 -0.465 0.606 RESID 133 (T): -1.024 -0.181 -0.795 -0.004 0.546 -0.040 RESID 134 (T): -0.136 -0.336 0.279 1.044 -0.823 -0.176 RESID 135 (L): -0.386 0.547 1.024 -1.270 -0.788 0.277 RESID 136 (N): -0.394 0.107 -1.670 -1.349 -0.228 -0.409 RESID 137 (L): -2.591 0.202 ----- -2.312 -0.151 0.204 RESID 138 (C): 0.466 0.160 ----- -5.511 14.818 -0.437 RESID 139 (G): ----- ----- 4.991 0.476 ----- ----- RESID 140 (K): -2.322 -0.097 -1.305 -0.590 -0.380 0.345 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 73 Average Difference: 0.009 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 90 Average Difference: -0.024 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 63 Average Difference: 0.213 +/- 1.472 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 92 Average Difference: 0.296 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 2.630 ppm Count: 84 Average Difference: -0.366 +/- 2.620 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 73 Average Difference: 0.014 +/- 0.490 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.316 0.914 RESID 27 (P): CB 32.050 32.050 32.159 -0.109 RESID 28 (D): N 120.030 120.030 120.106 -0.076 RESID 28 (D): C 176.130 176.130 175.717 0.413 RESID 28 (D): CA 54.170 54.170 53.779 0.391 RESID 28 (D): CB 40.860 40.860 41.025 -0.165 RESID 28 (D): H 8.260 8.260 8.348 -0.088 RESID 29 (L): N 123.030 123.030 123.084 -0.054 RESID 29 (L): C 177.870 177.870 177.063 0.807 RESID 29 (L): CA 55.160 55.160 54.764 0.396 RESID 29 (L): CB 42.270 42.270 43.497 -1.227 RESID 29 (L): H 8.120 8.120 8.326 -0.206 RESID 30 (G): N 109.350 109.350 113.055 -3.705 RESID 30 (G): CA 45.340 45.340 44.318 1.022 RESID 30 (G): H 8.410 8.410 8.323 0.087 RESID 44 (P): CA 63.590 63.590 62.924 0.666 RESID 44 (P): CB 31.990 31.990 32.117 -0.127 RESID 45 (A): N 122.140 122.140 120.546 1.594 RESID 45 (A): CA 52.670 52.670 51.501 1.169 RESID 45 (A): H 8.350 8.350 8.011 0.339 RESID 49 (P): HA 4.300 4.300 4.498 -0.198 RESID 49 (P): CA 62.950 62.950 63.233 -0.283 RESID 49 (P): CB 31.990 31.990 31.832 0.157 RESID 50 (V): N 124.190 124.190 126.856 -2.666 RESID 50 (V): HA 4.320 4.320 4.366 -0.046 RESID 50 (V): CA 59.850 59.850 59.733 0.117 RESID 50 (V): CB 32.480 32.480 32.487 -0.007 RESID 50 (V): H 8.070 8.070 8.168 -0.098 RESID 51 (P): HA 4.350 4.350 4.323 0.027 RESID 51 (P): CA 62.930 62.930 63.221 -0.291 RESID 51 (P): CB 31.980 31.980 32.173 -0.193 RESID 52 (L): N 124.500 124.500 121.585 2.915 RESID 52 (L): HA 4.490 4.490 4.283 0.207 RESID 52 (L): CA 52.890 52.890 53.665 -0.775 RESID 52 (L): CB 42.190 42.190 41.347 0.843 RESID 52 (L): H 8.360 8.360 8.190 0.170 RESID 53 (P): HA 4.410 4.410 4.457 -0.047 RESID 53 (P): CA 62.330 62.330 62.383 -0.052 RESID 53 (P): CB 31.990 31.990 32.270 -0.280 RESID 54 (S): N 117.380 117.380 116.280 1.100 RESID 54 (S): HA 4.600 4.600 4.420 0.180 RESID 54 (S): CA 56.710 56.710 57.923 -1.213 RESID 54 (S): CB 62.500 62.500 62.785 -0.285 RESID 54 (S): H 8.400 8.400 8.342 0.058 RESID 55 (P): HA 4.550 4.550 4.538 0.012 RESID 55 (P): CA 62.540 62.540 62.359 0.181 RESID 55 (P): CB 32.620 32.620 32.368 0.252 RESID 57 (S): HA 4.420 4.420 4.323 0.097 RESID 57 (S): CA 57.580 57.580 60.623 -3.043 RESID 57 (S): CB 63.780 63.780 62.936 0.844 RESID 58 (N): HA 4.990 4.990 4.223 0.767 RESID 58 (N): C 172.230 172.230 173.646 -1.416 RESID 58 (N): CA 53.670 53.670 54.812 -1.142 RESID 58 (N): CB 37.850 37.850 37.114 0.736 RESID 59 (K): N 117.660 117.660 118.864 -1.204 RESID 59 (K): HA 5.360 5.360 4.968 0.392 RESID 59 (K): C 175.120 175.120 173.937 1.183 RESID 59 (K): CA 54.860 54.860 55.952 -1.092 RESID 59 (K): CB 36.450 36.450 36.167 0.283 RESID 59 (K): H 7.640 7.640 7.697 -0.057 RESID 60 (Q): N 120.680 120.680 121.656 -0.976 RESID 60 (Q): HA 4.490 4.490 4.655 -0.165 RESID 60 (Q): C 173.640 173.640 173.265 0.375 RESID 60 (Q): CA 55.480 55.480 54.707 0.773 RESID 60 (Q): CB 33.990 33.990 34.185 -0.195 RESID 60 (Q): H 8.930 8.930 8.391 0.539 RESID 61 (D): N 126.170 126.170 121.290 4.880 RESID 61 (D): HA 5.050 5.050 4.849 0.201 RESID 61 (D): C 175.000 175.000 175.199 -0.199 RESID 61 (D): CA 54.880 54.880 54.283 0.597 RESID 61 (D): CB 40.770 40.770 41.651 -0.881 RESID 61 (D): H 8.540 8.540 8.567 -0.027 RESID 62 (I): N 121.100 121.100 125.585 -4.485 RESID 62 (I): HA 4.780 4.780 4.547 0.233 RESID 62 (I): C 171.480 171.480 173.641 -2.161 RESID 62 (I): CA 60.090 60.090 59.614 0.477 RESID 62 (I): CB 43.140 43.140 42.530 0.610 RESID 62 (I): H 8.970 8.970 8.419 0.551 RESID 63 (S): N 119.430 119.430 121.863 -2.433 RESID 63 (S): HA 4.680 4.680 4.523 0.157 RESID 63 (S): C 174.030 174.030 174.502 -0.472 RESID 63 (S): CA 56.550 56.550 56.130 0.420 RESID 63 (S): CB 67.320 67.320 66.279 1.041 RESID 63 (S): H 8.520 8.520 8.244 0.276 RESID 64 (E): N 121.250 121.250 120.108 1.142 RESID 64 (E): HA 2.770 2.770 3.001 -0.231 RESID 64 (E): C 177.190 177.190 177.967 -0.777 RESID 64 (E): CA 58.590 58.590 58.967 -0.377 RESID 64 (E): CB 28.140 28.140 28.606 -0.466 RESID 64 (E): H 7.400 7.400 7.575 -0.175 RESID 65 (A): N 119.250 119.250 121.816 -2.566 RESID 65 (A): HA 3.860 3.860 3.882 -0.022 RESID 65 (A): C 179.630 179.630 179.434 0.196 RESID 65 (A): CA 53.810 53.810 54.743 -0.933 RESID 65 (A): CB 18.400 18.400 17.945 0.455 RESID 65 (A): H 7.700 7.700 8.278 -0.578 RESID 66 (N): N 112.360 112.360 115.253 -2.893 RESID 66 (N): HA 5.030 5.030 4.605 0.425 RESID 66 (N): C 174.580 174.580 176.815 -2.235 RESID 66 (N): CA 55.550 55.550 55.736 -0.186 RESID 66 (N): CB 39.930 39.930 38.735 1.195 RESID 66 (N): H 7.960 7.960 7.308 0.652 RESID 67 (L): N 115.390 115.390 117.751 -2.361 RESID 67 (L): HA 4.650 4.650 4.433 0.217 RESID 67 (L): C 176.500 176.500 176.382 0.118 RESID 67 (L): CA 54.350 54.350 55.219 -0.869 RESID 67 (L): CB 44.670 44.670 42.168 2.502 RESID 67 (L): H 7.050 7.050 7.502 -0.452 RESID 68 (A): N 125.680 125.680 121.268 4.412 RESID 68 (A): HA 3.890 3.890 3.772 0.118 RESID 68 (A): C 177.480 177.480 177.587 -0.107 RESID 68 (A): CA 53.550 53.550 53.711 -0.161 RESID 68 (A): CB 17.150 17.150 17.227 -0.077 RESID 68 (A): H 8.880 8.880 7.876 1.004 RESID 69 (Y): N 119.780 119.780 118.884 0.896 RESID 69 (Y): HA 4.490 4.490 4.288 0.202 RESID 69 (Y): C 175.340 175.340 177.249 -1.909 RESID 69 (Y): CA 58.640 58.640 61.096 -2.456 RESID 69 (Y): CB 37.280 37.280 38.085 -0.805 RESID 69 (Y): H 7.420 7.420 8.397 -0.977 RESID 70 (L): N 118.820 118.820 117.071 1.749 RESID 70 (L): HA 4.290 4.290 4.142 0.148 RESID 70 (L): C 176.770 176.770 177.481 -0.711 RESID 70 (L): CA 53.880 53.880 55.728 -1.848 RESID 70 (L): CB 41.300 41.300 41.750 -0.450 RESID 70 (L): H 7.690 7.690 7.478 0.212 RESID 71 (W): N 124.110 124.110 122.600 1.510 RESID 71 (W): HA 4.590 4.590 4.547 0.043 RESID 71 (W): CA 54.150 54.150 56.096 -1.946 RESID 71 (W): CB 30.210 30.210 30.325 -0.115 RESID 71 (W): H 8.130 8.130 7.711 0.419 RESID 72 (P): HA 4.580 4.580 4.377 0.203 RESID 72 (P): CA 63.590 63.590 63.214 0.376 RESID 72 (P): CB 31.060 31.060 32.738 -1.678 RESID 73 (L): N 118.760 118.760 117.951 0.809 RESID 73 (L): HA 5.400 5.400 4.509 0.891 RESID 73 (L): C 176.620 176.620 178.246 -1.626 RESID 73 (L): CA 53.050 53.050 53.876 -0.826 RESID 73 (L): CB 44.260 44.260 43.020 1.240 RESID 73 (L): H 5.190 5.190 6.596 -1.406 RESID 74 (T): N 110.120 110.120 115.130 -5.010 RESID 74 (T): HA 4.250 4.250 4.217 0.033 RESID 74 (T): C 176.080 176.080 175.599 0.481 RESID 74 (T): CA 62.690 62.690 64.005 -1.315 RESID 74 (T): CB 67.930 67.930 69.129 -1.199 RESID 74 (T): H 9.010 9.010 8.618 0.392 RESID 75 (V): N 113.030 113.030 119.386 -6.356 RESID 75 (V): HA 4.810 4.810 4.204 0.606 RESID 75 (V): C 176.010 176.010 177.044 -1.034 RESID 75 (V): CA 59.100 59.100 62.737 -3.637 RESID 75 (V): CB 33.220 33.220 32.466 0.754 RESID 75 (V): H 6.660 6.660 7.685 -1.025 RESID 76 (D): N 119.590 119.590 124.477 -4.887 RESID 76 (D): HA 4.490 4.490 4.559 -0.069 RESID 76 (D): C 175.060 175.060 176.204 -1.144 RESID 76 (D): CA 55.110 55.110 57.104 -1.994 RESID 76 (D): CB 41.300 41.300 41.246 0.054 RESID 76 (D): H 8.770 8.770 9.056 -0.286 RESID 77 (H): N 113.300 113.300 112.098 1.202 RESID 77 (H): HA 5.090 5.090 4.706 0.384 RESID 77 (H): C 171.370 171.370 173.879 -2.509 RESID 77 (H): CA 55.590 55.590 54.533 1.057 RESID 77 (H): CB 30.190 30.190 32.616 -2.426 RESID 77 (H): H 7.650 7.650 7.669 -0.019 RESID 78 (G): N 101.350 101.350 105.368 -4.018 RESID 78 (G): C 172.110 172.110 172.399 -0.289 RESID 78 (G): CA 45.810 45.810 45.818 -0.008 RESID 78 (G): H 8.450 8.450 8.743 -0.293 RESID 79 (T): N 120.230 120.230 116.945 3.285 RESID 79 (T): HA 5.110 5.110 4.885 0.225 RESID 79 (T): C 172.920 172.920 173.742 -0.822 RESID 79 (T): CA 61.480 61.480 62.042 -0.562 RESID 79 (T): CB 72.130 72.130 70.794 1.336 RESID 79 (T): H 8.080 8.080 8.496 -0.416 RESID 80 (I): N 119.620 119.620 120.617 -0.997 RESID 80 (I): HA 5.140 5.140 5.014 0.126 RESID 80 (I): C 174.340 174.340 174.066 0.274 RESID 80 (I): CA 59.350 59.350 59.178 0.172 RESID 80 (I): CB 39.550 39.550 40.245 -0.695 RESID 80 (I): H 8.970 8.970 8.755 0.215 RESID 81 (E): N 119.960 119.960 121.997 -2.037 RESID 81 (E): HA 5.000 5.000 5.176 -0.176 RESID 81 (E): C 176.130 176.130 174.792 1.338 RESID 81 (E): CA 54.560 54.560 54.230 0.330 RESID 81 (E): CB 33.390 33.390 33.667 -0.278 RESID 81 (E): H 8.350 8.350 8.346 0.004 RESID 82 (C): N 123.110 123.110 121.731 1.379 RESID 82 (C): HA 4.930 4.930 5.256 -0.326 RESID 82 (C): C 174.430 174.430 175.249 -0.819 RESID 82 (C): CA 54.240 54.240 59.325 -5.085 RESID 82 (C): CB 43.720 43.720 27.276 16.445 RESID 82 (C): H 8.220 8.220 8.371 -0.151 RESID 83 (L): N 131.660 131.660 126.702 4.958 RESID 83 (L): HA 4.530 4.530 4.687 -0.157 RESID 83 (L): CA 53.900 53.900 53.085 0.815 RESID 83 (L): CB 40.200 40.200 42.355 -2.155 RESID 83 (L): H 8.910 8.910 8.152 0.758 RESID 84 (P): HA 4.370 4.370 4.211 0.159 RESID 84 (P): CA 63.190 63.190 65.253 -2.063 RESID 84 (P): CB 31.930 31.930 31.751 0.179 RESID 85 (S): N 117.620 117.620 112.742 4.878 RESID 85 (S): HA 3.870 3.870 4.423 -0.553 RESID 85 (S): C 174.350 174.350 173.808 0.542 RESID 85 (S): CA 58.970 58.970 58.568 0.402 RESID 85 (S): CB 63.820 63.820 63.000 0.820 RESID 85 (S): H 7.660 7.660 8.133 -0.473 RESID 86 (D): N 117.590 117.590 117.608 -0.018 RESID 86 (D): HA 4.140 4.140 4.337 -0.197 RESID 86 (D): C 174.480 174.480 174.244 0.236 RESID 86 (D): CA 54.980 54.980 55.575 -0.595 RESID 86 (D): CB 37.850 37.850 38.789 -0.939 RESID 86 (D): H 8.490 8.490 8.307 0.183 RESID 87 (N): N 117.160 117.160 117.289 -0.129 RESID 87 (N): HA 4.530 4.530 5.032 -0.502 RESID 87 (N): CA 52.480 52.480 52.048 0.432 RESID 87 (N): CB 40.040 40.040 40.679 -0.639 RESID 87 (N): H 7.260 7.260 7.645 -0.385 RESID 88 (A): HA 4.730 4.730 4.737 -0.008 RESID 88 (A): C 174.620 174.620 176.242 -1.622 RESID 88 (A): CA 51.230 51.230 50.847 0.383 RESID 88 (A): CB 20.540 20.540 19.970 0.570 RESID 89 (V): N 116.580 116.580 117.317 -0.737 RESID 89 (V): HA 5.100 5.100 5.076 0.024 RESID 89 (V): C 172.750 172.750 173.564 -0.814 RESID 89 (V): CA 58.980 58.980 59.417 -0.437 RESID 89 (V): CB 36.220 36.220 35.528 0.692 RESID 89 (V): H 8.740 8.740 8.269 0.471 RESID 90 (F): N 120.300 120.300 123.613 -3.313 RESID 90 (F): HA 5.150 5.150 5.143 0.007 RESID 90 (F): C 172.910 172.910 173.617 -0.707 RESID 90 (F): CA 55.800 55.800 55.595 0.205 RESID 90 (F): CB 43.650 43.650 42.558 1.092 RESID 90 (F): H 8.950 8.950 9.093 -0.143 RESID 91 (V): N 129.020 129.020 128.443 0.577 RESID 91 (V): HA 4.460 4.460 4.653 -0.193 RESID 91 (V): C 175.910 175.910 174.050 1.860 RESID 91 (V): CA 60.780 60.780 60.613 0.167 RESID 91 (V): CB 32.020 32.020 34.026 -2.006 RESID 91 (V): H 9.090 9.090 8.672 0.418 RESID 92 (A): N 129.760 129.760 129.258 0.502 RESID 92 (A): HA 4.500 4.500 4.774 -0.274 RESID 92 (A): CA 50.850 50.850 48.637 2.213 RESID 92 (A): CB 18.050 18.050 19.399 -1.349 RESID 92 (A): H 8.680 8.680 8.476 0.204 RESID 93 (P): HA 4.160 4.160 4.074 0.086 RESID 93 (P): CA 65.400 65.400 65.105 0.296 RESID 93 (P): CB 31.940 31.940 31.614 0.326 RESID 94 (D): N 113.220 113.220 114.980 -1.760 RESID 94 (D): HA 4.420 4.420 4.468 -0.048 RESID 94 (D): C 176.980 176.980 177.482 -0.502 RESID 94 (D): CA 53.530 53.530 53.997 -0.467 RESID 94 (D): CB 39.580 39.580 39.871 -0.291 RESID 94 (D): H 7.890 7.890 7.812 0.078 RESID 95 (G): N 109.120 109.120 108.322 0.798 RESID 95 (G): C 174.440 174.440 174.341 0.099 RESID 95 (G): CA 44.560 44.560 45.123 -0.562 RESID 95 (G): H 8.500 8.500 8.167 0.333 RESID 96 (T): N 120.350 120.350 118.551 1.799 RESID 96 (T): HA 3.780 3.780 4.449 -0.669 RESID 96 (T): C 172.590 172.590 173.278 -0.688 RESID 96 (T): CA 64.660 64.660 61.981 2.679 RESID 96 (T): CB 68.330 68.330 70.072 -1.742 RESID 96 (T): H 8.100 8.100 8.436 -0.336 RESID 97 (T): N 122.660 122.660 121.292 1.368 RESID 97 (T): HA 4.590 4.590 4.818 -0.228 RESID 97 (T): C 173.000 173.000 173.877 -0.877 RESID 97 (T): CA 62.700 62.700 62.216 0.484 RESID 97 (T): CB 68.840 68.840 70.053 -1.213 RESID 97 (T): H 7.850 7.850 8.417 -0.567 RESID 98 (Y): N 122.890 122.890 125.854 -2.964 RESID 98 (Y): HA 4.940 4.940 5.323 -0.383 RESID 98 (Y): C 178.970 178.970 174.702 4.268 RESID 98 (Y): CA 56.510 56.510 56.144 0.366 RESID 98 (Y): CB 42.950 42.950 42.148 0.802 RESID 98 (Y): H 9.460 9.460 9.319 0.141 RESID 99 (A): N 121.760 121.760 123.688 -1.928 RESID 99 (A): HA 4.110 4.110 4.612 -0.502 RESID 99 (A): C 178.010 178.010 176.206 1.804 RESID 99 (A): CA 52.270 52.270 51.226 1.044 RESID 99 (A): CB 22.050 22.050 19.723 2.327 RESID 99 (A): H 9.110 9.110 8.893 0.217 RESID 100 (L): N 119.330 119.330 124.188 -4.858 RESID 100 (L): HA 4.470 4.470 4.247 0.223 RESID 100 (L): C 174.720 174.720 177.381 -2.661 RESID 100 (L): CA 54.140 54.140 56.387 -2.247 RESID 100 (L): CB 44.630 44.630 42.725 1.905 RESID 100 (L): H 8.950 8.950 8.226 0.724 RESID 101 (N): N 112.600 112.600 116.119 -3.519 RESID 101 (N): HA 4.920 4.920 4.813 0.107 RESID 101 (N): CA 49.930 49.930 51.553 -1.623 RESID 101 (N): CB 40.600 40.600 39.922 0.677 RESID 101 (N): H 7.550 7.550 7.601 -0.051 RESID 102 (D): HA 4.190 4.190 4.287 -0.097 RESID 102 (D): C 178.770 178.770 177.698 1.072 RESID 102 (D): CA 56.880 56.880 57.737 -0.857 RESID 102 (D): CB 39.980 39.980 41.249 -1.269 RESID 103 (R): N 119.370 119.370 119.421 -0.051 RESID 103 (R): HA 3.830 3.830 4.085 -0.256 RESID 103 (R): C 178.550 178.550 178.366 0.184 RESID 103 (R): CA 59.380 59.380 59.114 0.267 RESID 103 (R): CB 29.500 29.500 29.942 -0.442 RESID 103 (R): H 7.970 7.970 8.072 -0.102 RESID 104 (A): N 120.110 120.110 122.181 -2.071 RESID 104 (A): HA 4.210 4.210 4.053 0.157 RESID 104 (A): C 179.510 179.510 179.571 -0.061 RESID 104 (A): CA 54.750 54.750 55.327 -0.577 RESID 104 (A): CB 19.670 19.670 18.236 1.434 RESID 104 (A): H 7.610 7.610 8.447 -0.837 RESID 105 (E): N 120.460 120.460 118.351 2.109 RESID 105 (E): HA 4.710 4.710 4.140 0.570 RESID 105 (E): C 181.710 181.710 179.697 2.013 RESID 105 (E): CA 58.680 58.680 58.761 -0.081 RESID 105 (E): CB 29.490 29.490 29.317 0.173 RESID 105 (E): H 7.750 7.750 7.802 -0.052 RESID 106 (K): N 121.980 121.980 120.624 1.356 RESID 106 (K): HA 4.020 4.020 4.120 -0.100 RESID 106 (K): C 177.890 177.890 178.298 -0.408 RESID 106 (K): CA 58.470 58.470 58.708 -0.238 RESID 106 (K): CB 31.730 31.730 32.424 -0.694 RESID 106 (K): H 8.380 8.380 7.980 0.400 RESID 107 (A): N 119.850 119.850 119.068 0.782 RESID 107 (A): HA 4.260 4.260 4.320 -0.060 RESID 107 (A): C 177.210 177.210 177.706 -0.496 RESID 107 (A): CA 52.270 52.270 52.316 -0.046 RESID 107 (A): CB 18.740 18.740 19.126 -0.386 RESID 107 (A): H 7.400 7.400 7.689 -0.289 RESID 108 (G): N 104.560 104.560 105.975 -1.415 RESID 108 (G): C 174.300 174.300 174.516 -0.216 RESID 108 (G): CA 44.610 44.610 45.021 -0.411 RESID 108 (G): H 7.560 7.560 7.845 -0.285 RESID 109 (H): N 122.550 122.550 120.792 1.758 RESID 109 (H): HA 4.770 4.770 4.835 -0.065 RESID 109 (H): CA 54.580 54.580 55.031 -0.451 RESID 109 (H): CB 29.590 29.590 30.866 -1.276 RESID 109 (H): H 7.590 7.590 7.759 -0.169 RESID 111 (P): HA 4.560 4.560 4.813 -0.253 RESID 111 (P): CA 62.730 62.730 62.204 0.526 RESID 111 (P): CB 32.800 32.800 33.201 -0.401 RESID 112 (I): N 119.770 119.770 119.300 0.470 RESID 112 (I): HA 3.860 3.860 3.342 0.518 RESID 112 (I): C 172.800 172.800 177.467 -4.667 RESID 112 (I): CA 61.190 61.190 63.312 -2.122 RESID 112 (I): CB 40.440 40.440 37.425 3.015 RESID 112 (I): H 7.890 7.890 8.536 -0.646 RESID 113 (T): N 113.610 113.610 115.975 -2.365 RESID 113 (T): HA 3.010 3.010 4.031 -1.021 RESID 113 (T): CA 66.860 66.860 68.007 -1.147 RESID 113 (T): CB 66.920 66.920 67.391 -0.471 RESID 113 (T): H 7.070 7.070 8.553 -1.483 RESID 114 (P): HA 4.340 4.340 4.320 0.020 RESID 114 (P): CA 66.080 66.080 65.296 0.784 RESID 114 (P): CB 32.080 32.080 31.484 0.596 RESID 115 (I): N 134.770 134.770 110.126 24.644 RESID 115 (I): HA 4.610 4.610 4.439 0.171 RESID 115 (I): C 174.800 174.800 174.709 0.091 RESID 115 (I): CA 60.000 60.000 59.898 0.102 RESID 115 (I): CB 37.860 37.860 37.278 0.582 RESID 115 (I): H 7.510 7.510 7.555 -0.045 RESID 116 (R): N 120.890 120.890 121.794 -0.904 RESID 116 (R): HA 3.970 3.970 4.197 -0.227 RESID 116 (R): C 174.910 174.910 175.872 -0.962 RESID 116 (R): CA 57.780 57.780 54.943 2.837 RESID 116 (R): CB 31.870 31.870 30.357 1.513 RESID 116 (R): H 7.280 7.280 7.460 -0.180 RESID 117 (A): N 125.400 125.400 124.746 0.654 RESID 117 (A): HA 4.230 4.230 4.429 -0.199 RESID 117 (A): C 176.290 176.290 176.502 -0.212 RESID 117 (A): CA 50.780 50.780 50.952 -0.172 RESID 117 (A): CB 20.290 20.290 20.457 -0.167 RESID 117 (A): H 8.150 8.150 8.285 -0.135 RESID 118 (K): N 119.890 119.890 122.821 -2.931 RESID 118 (K): HA 4.590 4.590 4.527 0.063 RESID 118 (K): C 177.400 177.400 176.014 1.386 RESID 118 (K): CA 55.670 55.670 55.318 0.352 RESID 118 (K): CB 34.510 34.510 33.060 1.450 RESID 118 (K): H 8.360 8.360 8.290 0.070 RESID 119 (G): N 108.630 108.630 110.461 -1.831 RESID 119 (G): CA 43.610 43.610 43.680 -0.070 RESID 119 (G): H 8.320 8.320 8.501 -0.181 RESID 124 (Y): HA 4.900 4.900 4.816 0.084 RESID 124 (Y): C 177.430 177.430 176.069 1.361 RESID 124 (Y): CA 57.970 57.970 57.529 0.441 RESID 124 (Y): CB 38.650 38.650 40.298 -1.648 RESID 125 (I): N 123.670 123.670 124.140 -0.470 RESID 125 (I): HA 3.840 3.840 4.200 -0.360 RESID 125 (I): CA 61.730 61.730 61.233 0.497 RESID 125 (I): CB 38.510 38.510 38.450 0.060 RESID 125 (I): H 8.340 8.340 7.926 0.414 RESID 126 (S): HA 4.070 4.070 4.393 -0.323 RESID 126 (S): C 176.290 176.290 174.924 1.366 RESID 126 (S): CA 59.190 59.190 59.201 -0.011 RESID 126 (S): CB 63.200 63.200 63.724 -0.524 RESID 127 (L): N 127.030 127.030 124.533 2.497 RESID 127 (L): HA 3.940 3.940 4.371 -0.431 RESID 127 (L): C 176.660 176.660 178.280 -1.620 RESID 127 (L): CA 55.110 55.110 54.566 0.543 RESID 127 (L): CB 42.930 42.930 41.929 1.001 RESID 127 (L): H 8.790 8.790 8.291 0.499 RESID 128 (G): N 106.600 106.600 108.861 -2.261 RESID 128 (G): CA 48.530 48.530 47.637 0.893 RESID 128 (G): H 8.450 8.450 8.303 0.147 RESID 129 (A): HA 4.230 4.230 4.037 0.193 RESID 129 (A): C 180.410 180.410 179.221 1.189 RESID 129 (A): CA 54.920 54.920 54.608 0.312 RESID 129 (A): CB 19.130 19.130 18.335 0.795 RESID 130 (L): N 122.550 122.550 120.547 2.003 RESID 130 (L): HA 3.920 3.920 4.048 -0.128 RESID 130 (L): C 179.020 179.020 178.492 0.528 RESID 130 (L): CA 57.630 57.630 57.424 0.206 RESID 130 (L): CB 42.140 42.140 41.628 0.512 RESID 130 (L): H 8.040 8.040 7.463 0.577 RESID 131 (L): N 121.910 121.910 119.461 2.449 RESID 131 (L): HA 3.920 3.920 3.885 0.035 RESID 131 (L): C 177.910 177.910 178.465 -0.555 RESID 131 (L): CA 58.570 58.570 58.077 0.493 RESID 131 (L): CB 40.720 40.720 41.523 -0.803 RESID 131 (L): H 9.060 9.060 7.839 1.221 RESID 132 (S): N 115.530 115.530 114.935 0.595 RESID 132 (S): HA 3.970 3.970 4.077 -0.107 RESID 132 (S): C 177.140 177.140 176.935 0.205 RESID 132 (S): CA 62.340 62.340 62.374 -0.034 RESID 132 (S): CB 62.370 62.370 62.876 -0.506 RESID 132 (S): H 8.730 8.730 8.266 0.464 RESID 133 (T): N 116.960 116.960 119.116 -2.156 RESID 133 (T): HA 3.860 3.860 4.011 -0.151 RESID 133 (T): C 175.670 175.670 176.486 -0.816 RESID 133 (T): CA 66.930 66.930 67.299 -0.369 RESID 133 (T): CB 68.880 68.880 68.806 0.074 RESID 133 (T): H 7.750 7.750 7.840 -0.090 RESID 134 (T): N 118.830 118.830 118.874 -0.044 RESID 134 (T): HA 3.780 3.780 4.077 -0.297 RESID 134 (T): C 176.750 176.750 176.287 0.463 RESID 134 (T): CA 67.650 67.650 67.367 0.283 RESID 134 (T): CB 67.560 67.560 68.467 -0.907 RESID 134 (T): H 7.570 7.570 7.739 -0.169 RESID 135 (L): N 121.420 121.420 121.661 -0.241 RESID 135 (L): HA 4.490 4.490 3.920 0.570 RESID 135 (L): C 180.050 180.050 178.827 1.223 RESID 135 (L): CA 57.010 57.010 58.229 -1.219 RESID 135 (L): CB 40.610 40.610 41.435 -0.825 RESID 135 (L): H 8.650 8.650 8.286 0.364 RESID 136 (N): N 117.010 117.010 117.367 -0.357 RESID 136 (N): HA 4.540 4.540 4.423 0.117 RESID 136 (N): C 175.980 175.980 177.675 -1.695 RESID 136 (N): CA 54.770 54.770 56.146 -1.376 RESID 136 (N): CB 38.440 38.440 38.667 -0.227 RESID 136 (N): H 7.360 7.360 7.766 -0.406 RESID 137 (L): N 116.940 116.940 119.570 -2.630 RESID 137 (L): HA 4.160 4.160 3.955 0.205 RESID 137 (L): CA 55.430 55.430 57.718 -2.288 RESID 137 (L): CB 41.570 41.570 41.731 -0.161 RESID 137 (L): H 7.810 7.810 7.606 0.204 RESID 138 (C): N 115.430 115.430 114.978 0.452 RESID 138 (C): HA 4.410 4.410 4.237 0.173 RESID 138 (C): CA 55.480 55.480 61.017 -5.537 RESID 138 (C): CB 41.200 41.200 26.357 14.843 RESID 138 (C): H 7.450 7.450 7.886 -0.436 RESID 139 (G): C 178.800 178.800 174.102 4.698 RESID 139 (G): CA 45.500 45.500 45.096 0.404 RESID 140 (K): N 119.830 119.830 122.126 -2.296 RESID 140 (K): HA 4.320 4.320 4.327 -0.007 RESID 140 (K): C 175.820 175.820 176.520 -0.700 RESID 140 (K): CA 55.680 55.680 56.215 -0.535 RESID 140 (K): CB 32.800 32.800 32.919 -0.119 RESID 140 (K): H 7.760 7.760 7.402 0.358 N HA C CA CB H RESID 28 (D): -0.076 ----- 0.413 0.391 -0.165 -0.088 RESID 29 (L): -0.054 ----- 0.807 0.396 -1.227 -0.206 RESID 30 (G): -3.705 ----- ----- 1.022 ----- 0.087 RESID 44 (P): ----- ----- ----- 0.666 -0.127 ----- RESID 45 (A): 1.594 ----- ----- 1.169 ----- 0.339 RESID 49 (P): ----- -0.198 ----- -0.283 0.157 ----- RESID 50 (V): -2.666 -0.046 ----- 0.117 -0.007 -0.098 RESID 51 (P): ----- 0.027 ----- -0.291 -0.193 ----- RESID 52 (L): 2.915 0.207 ----- -0.775 0.843 0.170 RESID 53 (P): ----- -0.047 ----- -0.052 -0.280 ----- RESID 54 (S): 1.100 0.180 ----- -1.213 -0.285 0.058 RESID 55 (P): ----- 0.012 ----- 0.181 0.252 ----- RESID 57 (S): ----- 0.097 ----- -3.043 0.844 ----- RESID 58 (N): ----- 0.767 -1.416 -1.142 0.736 ----- RESID 59 (K): -1.204 0.392 1.183 -1.092 0.283 -0.057 RESID 60 (Q): -0.976 -0.165 0.375 0.773 -0.195 0.539 RESID 61 (D): 4.880 0.201 -0.199 0.597 -0.881 -0.027 RESID 62 (I): -4.485 0.233 -2.161 0.477 0.610 0.551 RESID 63 (S): -2.433 0.157 -0.472 0.420 1.041 0.276 RESID 64 (E): 1.142 -0.231 -0.777 -0.377 -0.466 -0.175 RESID 65 (A): -2.566 -0.022 0.196 -0.933 0.455 -0.578 RESID 66 (N): -2.893 0.425 -2.235 -0.186 1.195 0.652 RESID 67 (L): -2.361 0.217 0.118 -0.869 2.502 -0.452 RESID 68 (A): 4.412 0.118 -0.107 -0.161 -0.077 1.004 RESID 69 (Y): 0.896 0.202 -1.909 -2.456 -0.805 -0.977 RESID 70 (L): 1.749 0.148 -0.711 -1.848 -0.450 0.212 RESID 71 (W): 1.510 0.043 ----- -1.946 -0.115 0.419 RESID 72 (P): ----- 0.203 ----- 0.376 -1.678 ----- RESID 73 (L): 0.809 0.891 -1.626 -0.826 1.240 -1.406 RESID 74 (T): -5.010 0.033 0.481 -1.315 -1.199 0.392 RESID 75 (V): -6.356 0.606 -1.034 -3.637 0.754 -1.025 RESID 76 (D): -4.887 -0.069 -1.144 -1.994 0.054 -0.286 RESID 77 (H): 1.202 0.384 -2.509 1.057 -2.426 -0.019 RESID 78 (G): -4.018 ----- -0.289 -0.008 ----- -0.293 RESID 79 (T): 3.285 0.225 -0.822 -0.562 1.336 -0.416 RESID 80 (I): -0.997 0.126 0.274 0.172 -0.695 0.215 RESID 81 (E): -2.037 -0.176 1.338 0.330 -0.278 0.004 RESID 82 (C): 1.379 -0.326 -0.819 -5.085 16.445 -0.151 RESID 83 (L): 4.958 -0.157 ----- 0.815 -2.155 0.758 RESID 84 (P): ----- 0.159 ----- -2.063 0.179 ----- RESID 85 (S): 4.878 -0.553 0.542 0.402 0.820 -0.473 RESID 86 (D): -0.018 -0.197 0.236 -0.595 -0.939 0.183 RESID 87 (N): -0.129 -0.502 ----- 0.432 -0.639 -0.385 RESID 88 (A): ----- -0.008 -1.622 0.383 0.570 ----- RESID 89 (V): -0.737 0.024 -0.814 -0.437 0.692 0.471 RESID 90 (F): -3.313 0.007 -0.707 0.205 1.092 -0.143 RESID 91 (V): 0.577 -0.193 1.860 0.167 -2.006 0.418 RESID 92 (A): 0.502 -0.274 ----- 2.213 -1.349 0.204 RESID 93 (P): ----- 0.086 ----- 0.296 0.326 ----- RESID 94 (D): -1.760 -0.048 -0.502 -0.467 -0.291 0.078 RESID 95 (G): 0.798 ----- 0.099 -0.562 ----- 0.333 RESID 96 (T): 1.799 -0.669 -0.688 2.679 -1.742 -0.336 RESID 97 (T): 1.368 -0.228 -0.877 0.484 -1.213 -0.567 RESID 98 (Y): -2.964 -0.383 4.268 0.366 0.802 0.141 RESID 99 (A): -1.928 -0.502 1.804 1.044 2.327 0.217 RESID 100 (L): -4.858 0.223 -2.661 -2.247 1.905 0.724 RESID 101 (N): -3.519 0.107 ----- -1.623 0.677 -0.051 RESID 102 (D): ----- -0.097 1.072 -0.857 -1.269 ----- RESID 103 (R): -0.051 -0.256 0.184 0.267 -0.442 -0.102 RESID 104 (A): -2.071 0.157 -0.061 -0.577 1.434 -0.837 RESID 105 (E): 2.109 0.570 2.013 -0.081 0.173 -0.052 RESID 106 (K): 1.356 -0.100 -0.408 -0.238 -0.694 0.400 RESID 107 (A): 0.782 -0.060 -0.496 -0.046 -0.386 -0.289 RESID 108 (G): -1.415 ----- -0.216 -0.411 ----- -0.285 RESID 109 (H): 1.758 -0.065 ----- -0.451 -1.276 -0.169 RESID 111 (P): ----- -0.253 ----- 0.526 -0.401 ----- RESID 112 (I): 0.470 0.518 -4.667 -2.122 3.015 -0.646 RESID 113 (T): -2.365 -1.021 ----- -1.147 -0.471 -1.483 RESID 114 (P): ----- 0.020 ----- 0.784 0.596 ----- RESID 115 (I): 24.644 0.171 0.091 0.102 0.582 -0.045 RESID 116 (R): -0.904 -0.227 -0.962 2.837 1.513 -0.180 RESID 117 (A): 0.654 -0.199 -0.212 -0.172 -0.167 -0.135 RESID 118 (K): -2.931 0.063 1.386 0.352 1.450 0.070 RESID 119 (G): -1.831 ----- ----- -0.070 ----- -0.181 RESID 124 (Y): ----- 0.084 1.361 0.441 -1.648 ----- RESID 125 (I): -0.470 -0.360 ----- 0.497 0.060 0.414 RESID 126 (S): ----- -0.323 1.366 -0.011 -0.524 ----- RESID 127 (L): 2.497 -0.431 -1.620 0.543 1.001 0.499 RESID 128 (G): -2.261 ----- ----- 0.893 ----- 0.147 RESID 129 (A): ----- 0.193 1.189 0.312 0.795 ----- RESID 130 (L): 2.003 -0.128 0.528 0.206 0.512 0.577 RESID 131 (L): 2.449 0.035 -0.555 0.493 -0.803 1.221 RESID 132 (S): 0.595 -0.107 0.205 -0.034 -0.506 0.464 RESID 133 (T): -2.156 -0.151 -0.816 -0.369 0.074 -0.090 RESID 134 (T): -0.044 -0.297 0.463 0.283 -0.907 -0.169 RESID 135 (L): -0.241 0.570 1.223 -1.219 -0.825 0.364 RESID 136 (N): -0.357 0.117 -1.695 -1.376 -0.227 -0.406 RESID 137 (L): -2.630 0.205 ----- -2.288 -0.161 0.204 RESID 138 (C): 0.452 0.173 ----- -5.537 14.843 -0.436 RESID 139 (G): ----- ----- 4.698 0.404 ----- ----- RESID 140 (K): -2.296 -0.007 -0.700 -0.535 -0.119 0.358 DATA CS_STAT_INFO N RMS: 3.807 ppm Count: 73 Average Difference: 0.088 +/- 3.832 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 90 Average Difference: -0.010 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 63 Average Difference: 0.139 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 92 Average Difference: 0.306 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 2.623 ppm Count: 84 Average Difference: -0.373 +/- 2.612 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 73 Average Difference: 0.008 +/- 0.489 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.688 0.542 RESID 27 (P): CB 32.050 32.050 32.010 0.040 RESID 28 (D): N 120.030 120.030 119.417 0.613 RESID 28 (D): C 176.130 176.130 176.082 0.048 RESID 28 (D): CA 54.170 54.170 54.318 -0.148 RESID 28 (D): CB 40.860 40.860 41.172 -0.312 RESID 28 (D): H 8.260 8.260 8.471 -0.211 RESID 29 (L): N 123.030 123.030 122.084 0.946 RESID 29 (L): C 177.870 177.870 176.850 1.020 RESID 29 (L): CA 55.160 55.160 55.223 -0.063 RESID 29 (L): CB 42.270 42.270 42.700 -0.430 RESID 29 (L): H 8.120 8.120 8.391 -0.271 RESID 30 (G): N 109.350 109.350 111.376 -2.026 RESID 30 (G): CA 45.340 45.340 44.883 0.457 RESID 30 (G): H 8.410 8.410 8.296 0.114 RESID 44 (P): CA 63.590 63.590 62.176 1.414 RESID 44 (P): CB 31.990 31.990 32.537 -0.547 RESID 45 (A): N 122.140 122.140 121.533 0.607 RESID 45 (A): CA 52.670 52.670 52.538 0.132 RESID 45 (A): H 8.350 8.350 8.038 0.312 RESID 49 (P): HA 4.300 4.300 4.356 -0.056 RESID 49 (P): CA 62.950 62.950 63.179 -0.229 RESID 49 (P): CB 31.990 31.990 31.980 0.010 RESID 50 (V): N 124.190 124.190 125.748 -1.558 RESID 50 (V): HA 4.320 4.320 4.282 0.038 RESID 50 (V): CA 59.850 59.850 59.392 0.458 RESID 50 (V): CB 32.480 32.480 32.208 0.272 RESID 50 (V): H 8.070 8.070 8.045 0.025 RESID 51 (P): HA 4.350 4.350 4.302 0.048 RESID 51 (P): CA 62.930 62.930 63.447 -0.517 RESID 51 (P): CB 31.980 31.980 32.015 -0.035 RESID 52 (L): N 124.500 124.500 123.966 0.534 RESID 52 (L): HA 4.490 4.490 4.256 0.234 RESID 52 (L): CA 52.890 52.890 53.808 -0.918 RESID 52 (L): CB 42.190 42.190 41.832 0.358 RESID 52 (L): H 8.360 8.360 8.171 0.189 RESID 53 (P): HA 4.410 4.410 4.427 -0.017 RESID 53 (P): CA 62.330 62.330 62.967 -0.637 RESID 53 (P): CB 31.990 31.990 32.131 -0.141 RESID 54 (S): N 117.380 117.380 117.785 -0.405 RESID 54 (S): HA 4.600 4.600 4.367 0.233 RESID 54 (S): CA 56.710 56.710 57.810 -1.100 RESID 54 (S): CB 62.500 62.500 63.304 -0.804 RESID 54 (S): H 8.400 8.400 8.286 0.114 RESID 55 (P): HA 4.550 4.550 4.539 0.011 RESID 55 (P): CA 62.540 62.540 62.736 -0.196 RESID 55 (P): CB 32.620 32.620 32.159 0.461 RESID 57 (S): HA 4.420 4.420 4.243 0.177 RESID 57 (S): CA 57.580 57.580 60.416 -2.836 RESID 57 (S): CB 63.780 63.780 63.144 0.636 RESID 58 (N): HA 4.990 4.990 4.270 0.720 RESID 58 (N): C 172.230 172.230 173.671 -1.441 RESID 58 (N): CA 53.670 53.670 55.141 -1.471 RESID 58 (N): CB 37.850 37.850 37.940 -0.090 RESID 59 (K): N 117.660 117.660 116.985 0.675 RESID 59 (K): HA 5.360 5.360 5.175 0.185 RESID 59 (K): C 175.120 175.120 174.348 0.772 RESID 59 (K): CA 54.860 54.860 55.541 -0.681 RESID 59 (K): CB 36.450 36.450 37.425 -0.975 RESID 59 (K): H 7.640 7.640 7.766 -0.126 RESID 60 (Q): N 120.680 120.680 119.573 1.107 RESID 60 (Q): HA 4.490 4.490 4.655 -0.165 RESID 60 (Q): C 173.640 173.640 173.192 0.448 RESID 60 (Q): CA 55.480 55.480 55.069 0.410 RESID 60 (Q): CB 33.990 33.990 34.225 -0.235 RESID 60 (Q): H 8.930 8.930 8.360 0.570 RESID 61 (D): N 126.170 126.170 122.615 3.555 RESID 61 (D): HA 5.050 5.050 4.842 0.208 RESID 61 (D): C 175.000 175.000 174.828 0.172 RESID 61 (D): CA 54.880 54.880 54.230 0.650 RESID 61 (D): CB 40.770 40.770 41.625 -0.855 RESID 61 (D): H 8.540 8.540 8.576 -0.036 RESID 62 (I): N 121.100 121.100 123.265 -2.165 RESID 62 (I): HA 4.780 4.780 4.601 0.179 RESID 62 (I): C 171.480 171.480 173.578 -2.098 RESID 62 (I): CA 60.090 60.090 59.717 0.373 RESID 62 (I): CB 43.140 43.140 42.151 0.989 RESID 62 (I): H 8.970 8.970 8.131 0.839 RESID 63 (S): N 119.430 119.430 119.883 -0.453 RESID 63 (S): HA 4.680 4.680 4.527 0.153 RESID 63 (S): C 174.030 174.030 174.405 -0.375 RESID 63 (S): CA 56.550 56.550 56.528 0.022 RESID 63 (S): CB 67.320 67.320 65.975 1.345 RESID 63 (S): H 8.520 8.520 8.281 0.239 RESID 64 (E): N 121.250 121.250 119.370 1.880 RESID 64 (E): HA 2.770 2.770 2.939 -0.169 RESID 64 (E): C 177.190 177.190 177.845 -0.655 RESID 64 (E): CA 58.590 58.590 58.830 -0.240 RESID 64 (E): CB 28.140 28.140 28.685 -0.545 RESID 64 (E): H 7.400 7.400 7.761 -0.361 RESID 65 (A): N 119.250 119.250 121.573 -2.323 RESID 65 (A): HA 3.860 3.860 3.794 0.066 RESID 65 (A): C 179.630 179.630 179.367 0.263 RESID 65 (A): CA 53.810 53.810 55.001 -1.191 RESID 65 (A): CB 18.400 18.400 18.143 0.257 RESID 65 (A): H 7.700 7.700 8.272 -0.572 RESID 66 (N): N 112.360 112.360 115.679 -3.319 RESID 66 (N): HA 5.030 5.030 4.418 0.612 RESID 66 (N): C 174.580 174.580 176.801 -2.221 RESID 66 (N): CA 55.550 55.550 55.633 -0.083 RESID 66 (N): CB 39.930 39.930 38.498 1.432 RESID 66 (N): H 7.960 7.960 7.355 0.605 RESID 67 (L): N 115.390 115.390 118.331 -2.941 RESID 67 (L): HA 4.650 4.650 4.371 0.279 RESID 67 (L): C 176.500 176.500 176.256 0.244 RESID 67 (L): CA 54.350 54.350 54.995 -0.645 RESID 67 (L): CB 44.670 44.670 42.176 2.494 RESID 67 (L): H 7.050 7.050 7.474 -0.424 RESID 68 (A): N 125.680 125.680 120.944 4.736 RESID 68 (A): HA 3.890 3.890 3.668 0.222 RESID 68 (A): C 177.480 177.480 178.201 -0.721 RESID 68 (A): CA 53.550 53.550 53.288 0.262 RESID 68 (A): CB 17.150 17.150 17.220 -0.070 RESID 68 (A): H 8.880 8.880 7.854 1.026 RESID 69 (Y): N 119.780 119.780 119.190 0.590 RESID 69 (Y): HA 4.490 4.490 4.327 0.163 RESID 69 (Y): C 175.340 175.340 177.554 -2.214 RESID 69 (Y): CA 58.640 58.640 60.459 -1.819 RESID 69 (Y): CB 37.280 37.280 37.916 -0.636 RESID 69 (Y): H 7.420 7.420 8.533 -1.113 RESID 70 (L): N 118.820 118.820 116.860 1.960 RESID 70 (L): HA 4.290 4.290 4.168 0.122 RESID 70 (L): C 176.770 176.770 177.478 -0.708 RESID 70 (L): CA 53.880 53.880 55.640 -1.760 RESID 70 (L): CB 41.300 41.300 41.719 -0.419 RESID 70 (L): H 7.690 7.690 7.503 0.187 RESID 71 (W): N 124.110 124.110 122.674 1.436 RESID 71 (W): HA 4.590 4.590 4.546 0.044 RESID 71 (W): CA 54.150 54.150 55.934 -1.784 RESID 71 (W): CB 30.210 30.210 30.460 -0.250 RESID 71 (W): H 8.130 8.130 7.689 0.441 RESID 72 (P): HA 4.580 4.580 4.389 0.191 RESID 72 (P): CA 63.590 63.590 63.172 0.418 RESID 72 (P): CB 31.060 31.060 32.734 -1.674 RESID 73 (L): N 118.760 118.760 117.767 0.993 RESID 73 (L): HA 5.400 5.400 4.578 0.822 RESID 73 (L): C 176.620 176.620 178.203 -1.583 RESID 73 (L): CA 53.050 53.050 53.547 -0.498 RESID 73 (L): CB 44.260 44.260 42.890 1.370 RESID 73 (L): H 5.190 5.190 6.538 -1.348 RESID 74 (T): N 110.120 110.120 115.006 -4.886 RESID 74 (T): HA 4.250 4.250 4.193 0.057 RESID 74 (T): C 176.080 176.080 175.705 0.375 RESID 74 (T): CA 62.690 62.690 64.299 -1.609 RESID 74 (T): CB 67.930 67.930 69.227 -1.297 RESID 74 (T): H 9.010 9.010 8.540 0.470 RESID 75 (V): N 113.030 113.030 118.703 -5.673 RESID 75 (V): HA 4.810 4.810 4.141 0.669 RESID 75 (V): C 176.010 176.010 177.093 -1.083 RESID 75 (V): CA 59.100 59.100 61.212 -2.112 RESID 75 (V): CB 33.220 33.220 32.731 0.489 RESID 75 (V): H 6.660 6.660 7.664 -1.004 RESID 76 (D): N 119.590 119.590 121.415 -1.825 RESID 76 (D): HA 4.490 4.490 4.613 -0.123 RESID 76 (D): C 175.060 175.060 176.030 -0.970 RESID 76 (D): CA 55.110 55.110 56.664 -1.554 RESID 76 (D): CB 41.300 41.300 40.853 0.447 RESID 76 (D): H 8.770 8.770 8.945 -0.175 RESID 77 (H): N 113.300 113.300 113.142 0.158 RESID 77 (H): HA 5.090 5.090 4.756 0.334 RESID 77 (H): C 171.370 171.370 173.720 -2.350 RESID 77 (H): CA 55.590 55.590 54.997 0.593 RESID 77 (H): CB 30.190 30.190 32.646 -2.456 RESID 77 (H): H 7.650 7.650 7.486 0.164 RESID 78 (G): N 101.350 101.350 105.761 -4.411 RESID 78 (G): C 172.110 172.110 172.237 -0.127 RESID 78 (G): CA 45.810 45.810 45.917 -0.107 RESID 78 (G): H 8.450 8.450 8.781 -0.331 RESID 79 (T): N 120.230 120.230 116.982 3.248 RESID 79 (T): HA 5.110 5.110 4.932 0.178 RESID 79 (T): C 172.920 172.920 173.949 -1.029 RESID 79 (T): CA 61.480 61.480 61.580 -0.100 RESID 79 (T): CB 72.130 72.130 70.659 1.471 RESID 79 (T): H 8.080 8.080 8.494 -0.414 RESID 80 (I): N 119.620 119.620 119.950 -0.330 RESID 80 (I): HA 5.140 5.140 4.979 0.161 RESID 80 (I): C 174.340 174.340 174.126 0.214 RESID 80 (I): CA 59.350 59.350 59.418 -0.068 RESID 80 (I): CB 39.550 39.550 40.561 -1.011 RESID 80 (I): H 8.970 8.970 8.701 0.269 RESID 81 (E): N 119.960 119.960 125.413 -5.453 RESID 81 (E): HA 5.000 5.000 5.140 -0.140 RESID 81 (E): C 176.130 176.130 174.521 1.609 RESID 81 (E): CA 54.560 54.560 54.596 -0.036 RESID 81 (E): CB 33.390 33.390 34.408 -1.018 RESID 81 (E): H 8.350 8.350 8.336 0.014 RESID 82 (C): N 123.110 123.110 125.148 -2.038 RESID 82 (C): HA 4.930 4.930 5.082 -0.152 RESID 82 (C): C 174.430 174.430 174.928 -0.498 RESID 82 (C): CA 54.240 54.240 59.103 -4.863 RESID 82 (C): CB 43.720 43.720 26.810 16.910 RESID 82 (C): H 8.220 8.220 8.429 -0.209 RESID 83 (L): N 131.660 131.660 127.610 4.050 RESID 83 (L): HA 4.530 4.530 4.745 -0.215 RESID 83 (L): CA 53.900 53.900 52.953 0.947 RESID 83 (L): CB 40.200 40.200 42.305 -2.105 RESID 83 (L): H 8.910 8.910 8.108 0.802 RESID 84 (P): HA 4.370 4.370 4.213 0.157 RESID 84 (P): CA 63.190 63.190 65.270 -2.080 RESID 84 (P): CB 31.930 31.930 31.731 0.199 RESID 85 (S): N 117.620 117.620 112.859 4.761 RESID 85 (S): HA 3.870 3.870 4.296 -0.426 RESID 85 (S): C 174.350 174.350 174.661 -0.311 RESID 85 (S): CA 58.970 58.970 57.849 1.121 RESID 85 (S): CB 63.820 63.820 62.812 1.008 RESID 85 (S): H 7.660 7.660 7.894 -0.234 RESID 86 (D): N 117.590 117.590 116.680 0.910 RESID 86 (D): HA 4.140 4.140 4.212 -0.072 RESID 86 (D): C 174.480 174.480 174.337 0.143 RESID 86 (D): CA 54.980 54.980 55.451 -0.471 RESID 86 (D): CB 37.850 37.850 37.943 -0.093 RESID 86 (D): H 8.490 8.490 8.298 0.192 RESID 87 (N): N 117.160 117.160 116.753 0.407 RESID 87 (N): HA 4.530 4.530 5.024 -0.494 RESID 87 (N): CA 52.480 52.480 52.162 0.318 RESID 87 (N): CB 40.040 40.040 41.642 -1.602 RESID 87 (N): H 7.260 7.260 7.582 -0.322 RESID 88 (A): HA 4.730 4.730 5.032 -0.302 RESID 88 (A): C 174.620 174.620 176.285 -1.665 RESID 88 (A): CA 51.230 51.230 50.747 0.483 RESID 88 (A): CB 20.540 20.540 20.328 0.211 RESID 89 (V): N 116.580 116.580 117.780 -1.200 RESID 89 (V): HA 5.100 5.100 5.120 -0.020 RESID 89 (V): C 172.750 172.750 173.509 -0.759 RESID 89 (V): CA 58.980 58.980 59.401 -0.421 RESID 89 (V): CB 36.220 36.220 35.431 0.789 RESID 89 (V): H 8.740 8.740 8.372 0.368 RESID 90 (F): N 120.300 120.300 123.494 -3.194 RESID 90 (F): HA 5.150 5.150 5.069 0.081 RESID 90 (F): C 172.910 172.910 173.626 -0.716 RESID 90 (F): CA 55.800 55.800 55.606 0.194 RESID 90 (F): CB 43.650 43.650 41.986 1.664 RESID 90 (F): H 8.950 8.950 9.111 -0.161 RESID 91 (V): N 129.020 129.020 128.691 0.329 RESID 91 (V): HA 4.460 4.460 4.621 -0.161 RESID 91 (V): C 175.910 175.910 174.090 1.820 RESID 91 (V): CA 60.780 60.780 60.721 0.059 RESID 91 (V): CB 32.020 32.020 33.764 -1.744 RESID 91 (V): H 9.090 9.090 8.718 0.372 RESID 92 (A): N 129.760 129.760 129.401 0.359 RESID 92 (A): HA 4.500 4.500 4.785 -0.285 RESID 92 (A): CA 50.850 50.850 48.648 2.202 RESID 92 (A): CB 18.050 18.050 19.406 -1.356 RESID 92 (A): H 8.680 8.680 8.467 0.213 RESID 93 (P): HA 4.160 4.160 4.115 0.045 RESID 93 (P): CA 65.400 65.400 65.141 0.259 RESID 93 (P): CB 31.940 31.940 31.655 0.285 RESID 94 (D): N 113.220 113.220 114.794 -1.574 RESID 94 (D): HA 4.420 4.420 4.438 -0.018 RESID 94 (D): C 176.980 176.980 177.463 -0.483 RESID 94 (D): CA 53.530 53.530 54.108 -0.578 RESID 94 (D): CB 39.580 39.580 39.992 -0.412 RESID 94 (D): H 7.890 7.890 7.833 0.057 RESID 95 (G): N 109.120 109.120 108.306 0.814 RESID 95 (G): C 174.440 174.440 174.336 0.104 RESID 95 (G): CA 44.560 44.560 45.139 -0.579 RESID 95 (G): H 8.500 8.500 8.165 0.335 RESID 96 (T): N 120.350 120.350 118.515 1.835 RESID 96 (T): HA 3.780 3.780 4.431 -0.651 RESID 96 (T): C 172.590 172.590 173.436 -0.846 RESID 96 (T): CA 64.660 64.660 61.884 2.776 RESID 96 (T): CB 68.330 68.330 69.930 -1.600 RESID 96 (T): H 8.100 8.100 8.426 -0.326 RESID 97 (T): N 122.660 122.660 121.315 1.345 RESID 97 (T): HA 4.590 4.590 4.762 -0.172 RESID 97 (T): C 173.000 173.000 173.178 -0.178 RESID 97 (T): CA 62.700 62.700 61.970 0.730 RESID 97 (T): CB 68.840 68.840 69.728 -0.888 RESID 97 (T): H 7.850 7.850 8.334 -0.484 RESID 98 (Y): N 122.890 122.890 124.705 -1.815 RESID 98 (Y): HA 4.940 4.940 5.100 -0.160 RESID 98 (Y): C 178.970 178.970 174.786 4.184 RESID 98 (Y): CA 56.510 56.510 56.170 0.340 RESID 98 (Y): CB 42.950 42.950 41.848 1.102 RESID 98 (Y): H 9.460 9.460 9.199 0.261 RESID 99 (A): N 121.760 121.760 123.620 -1.860 RESID 99 (A): HA 4.110 4.110 4.645 -0.535 RESID 99 (A): C 178.010 178.010 176.204 1.806 RESID 99 (A): CA 52.270 52.270 51.237 1.033 RESID 99 (A): CB 22.050 22.050 19.767 2.283 RESID 99 (A): H 9.110 9.110 8.847 0.263 RESID 100 (L): N 119.330 119.330 124.129 -4.799 RESID 100 (L): HA 4.470 4.470 4.261 0.209 RESID 100 (L): C 174.720 174.720 177.379 -2.659 RESID 100 (L): CA 54.140 54.140 56.380 -2.240 RESID 100 (L): CB 44.630 44.630 42.741 1.889 RESID 100 (L): H 8.950 8.950 8.278 0.672 RESID 101 (N): N 112.600 112.600 115.954 -3.354 RESID 101 (N): HA 4.920 4.920 4.808 0.112 RESID 101 (N): CA 49.930 49.930 51.594 -1.664 RESID 101 (N): CB 40.600 40.600 39.927 0.673 RESID 101 (N): H 7.550 7.550 7.609 -0.059 RESID 102 (D): HA 4.190 4.190 4.313 -0.123 RESID 102 (D): C 178.770 178.770 177.761 1.009 RESID 102 (D): CA 56.880 56.880 57.180 -0.300 RESID 102 (D): CB 39.980 39.980 41.094 -1.114 RESID 103 (R): N 119.370 119.370 119.635 -0.265 RESID 103 (R): HA 3.830 3.830 4.095 -0.265 RESID 103 (R): C 178.550 178.550 178.367 0.183 RESID 103 (R): CA 59.380 59.380 59.174 0.206 RESID 103 (R): CB 29.500 29.500 29.927 -0.427 RESID 103 (R): H 7.970 7.970 8.106 -0.136 RESID 104 (A): N 120.110 120.110 122.158 -2.048 RESID 104 (A): HA 4.210 4.210 4.114 0.096 RESID 104 (A): C 179.510 179.510 179.582 -0.072 RESID 104 (A): CA 54.750 54.750 55.360 -0.610 RESID 104 (A): CB 19.670 19.670 18.313 1.357 RESID 104 (A): H 7.610 7.610 8.475 -0.865 RESID 105 (E): N 120.460 120.460 118.321 2.139 RESID 105 (E): HA 4.710 4.710 4.157 0.553 RESID 105 (E): C 181.710 181.710 179.922 1.788 RESID 105 (E): CA 58.680 58.680 58.807 -0.127 RESID 105 (E): CB 29.490 29.490 29.262 0.228 RESID 105 (E): H 7.750 7.750 7.817 -0.067 RESID 106 (K): N 121.980 121.980 120.143 1.837 RESID 106 (K): HA 4.020 4.020 4.091 -0.071 RESID 106 (K): C 177.890 177.890 178.556 -0.666 RESID 106 (K): CA 58.470 58.470 58.739 -0.269 RESID 106 (K): CB 31.730 31.730 32.101 -0.371 RESID 106 (K): H 8.380 8.380 7.988 0.392 RESID 107 (A): N 119.850 119.850 119.364 0.486 RESID 107 (A): HA 4.260 4.260 4.272 -0.012 RESID 107 (A): C 177.210 177.210 177.731 -0.521 RESID 107 (A): CA 52.270 52.270 52.104 0.166 RESID 107 (A): CB 18.740 18.740 18.720 0.020 RESID 107 (A): H 7.400 7.400 7.661 -0.261 RESID 108 (G): N 104.560 104.560 105.920 -1.360 RESID 108 (G): C 174.300 174.300 174.520 -0.220 RESID 108 (G): CA 44.610 44.610 45.008 -0.398 RESID 108 (G): H 7.560 7.560 7.790 -0.230 RESID 109 (H): N 122.550 122.550 120.880 1.670 RESID 109 (H): HA 4.770 4.770 4.909 -0.139 RESID 109 (H): CA 54.580 54.580 54.396 0.184 RESID 109 (H): CB 29.590 29.590 30.575 -0.985 RESID 109 (H): H 7.590 7.590 7.668 -0.078 RESID 111 (P): HA 4.560 4.560 4.845 -0.285 RESID 111 (P): CA 62.730 62.730 62.147 0.583 RESID 111 (P): CB 32.800 32.800 33.179 -0.379 RESID 112 (I): N 119.770 119.770 120.321 -0.551 RESID 112 (I): HA 3.860 3.860 3.432 0.428 RESID 112 (I): C 172.800 172.800 177.531 -4.731 RESID 112 (I): CA 61.190 61.190 63.481 -2.291 RESID 112 (I): CB 40.440 40.440 37.436 3.004 RESID 112 (I): H 7.890 7.890 8.539 -0.649 RESID 113 (T): N 113.610 113.610 115.955 -2.345 RESID 113 (T): HA 3.010 3.010 3.949 -0.939 RESID 113 (T): CA 66.860 66.860 68.367 -1.507 RESID 113 (T): CB 66.920 66.920 67.630 -0.710 RESID 113 (T): H 7.070 7.070 8.497 -1.427 RESID 114 (P): HA 4.340 4.340 4.329 0.011 RESID 114 (P): CA 66.080 66.080 65.110 0.970 RESID 114 (P): CB 32.080 32.080 31.502 0.578 RESID 115 (I): N 134.770 134.770 110.063 24.707 RESID 115 (I): HA 4.610 4.610 4.426 0.184 RESID 115 (I): C 174.800 174.800 174.771 0.029 RESID 115 (I): CA 60.000 60.000 59.827 0.173 RESID 115 (I): CB 37.860 37.860 37.707 0.153 RESID 115 (I): H 7.510 7.510 7.659 -0.149 RESID 116 (R): N 120.890 120.890 122.188 -1.298 RESID 116 (R): HA 3.970 3.970 4.118 -0.148 RESID 116 (R): C 174.910 174.910 175.944 -1.034 RESID 116 (R): CA 57.780 57.780 55.921 1.859 RESID 116 (R): CB 31.870 31.870 31.240 0.630 RESID 116 (R): H 7.280 7.280 7.507 -0.227 RESID 117 (A): N 125.400 125.400 129.469 -4.069 RESID 117 (A): HA 4.230 4.230 4.363 -0.133 RESID 117 (A): C 176.290 176.290 176.289 0.001 RESID 117 (A): CA 50.780 50.780 51.512 -0.732 RESID 117 (A): CB 20.290 20.290 20.569 -0.279 RESID 117 (A): H 8.150 8.150 8.527 -0.377 RESID 118 (K): N 119.890 119.890 121.577 -1.687 RESID 118 (K): HA 4.590 4.590 3.835 0.755 RESID 118 (K): C 177.400 177.400 176.340 1.060 RESID 118 (K): CA 55.670 55.670 55.563 0.107 RESID 118 (K): CB 34.510 34.510 33.538 0.972 RESID 118 (K): H 8.360 8.360 8.234 0.126 RESID 119 (G): N 108.630 108.630 110.234 -1.604 RESID 119 (G): CA 43.610 43.610 43.821 -0.211 RESID 119 (G): H 8.320 8.320 7.996 0.324 RESID 124 (Y): HA 4.900 4.900 4.734 0.166 RESID 124 (Y): C 177.430 177.430 176.169 1.261 RESID 124 (Y): CA 57.970 57.970 57.068 0.902 RESID 124 (Y): CB 38.650 38.650 40.497 -1.847 RESID 125 (I): N 123.670 123.670 122.618 1.052 RESID 125 (I): HA 3.840 3.840 4.122 -0.282 RESID 125 (I): CA 61.730 61.730 61.548 0.182 RESID 125 (I): CB 38.510 38.510 38.433 0.077 RESID 125 (I): H 8.340 8.340 7.939 0.401 RESID 126 (S): HA 4.070 4.070 4.370 -0.300 RESID 126 (S): C 176.290 176.290 174.986 1.304 RESID 126 (S): CA 59.190 59.190 59.092 0.098 RESID 126 (S): CB 63.200 63.200 63.782 -0.582 RESID 127 (L): N 127.030 127.030 124.367 2.663 RESID 127 (L): HA 3.940 3.940 4.324 -0.384 RESID 127 (L): C 176.660 176.660 178.205 -1.545 RESID 127 (L): CA 55.110 55.110 54.488 0.622 RESID 127 (L): CB 42.930 42.930 41.716 1.214 RESID 127 (L): H 8.790 8.790 8.279 0.511 RESID 128 (G): N 106.600 106.600 108.918 -2.318 RESID 128 (G): CA 48.530 48.530 47.609 0.921 RESID 128 (G): H 8.450 8.450 8.298 0.152 RESID 129 (A): HA 4.230 4.230 4.041 0.189 RESID 129 (A): C 180.410 180.410 179.200 1.210 RESID 129 (A): CA 54.920 54.920 54.564 0.356 RESID 129 (A): CB 19.130 19.130 18.316 0.814 RESID 130 (L): N 122.550 122.550 120.648 1.902 RESID 130 (L): HA 3.920 3.920 4.054 -0.134 RESID 130 (L): C 179.020 179.020 178.488 0.532 RESID 130 (L): CA 57.630 57.630 57.399 0.231 RESID 130 (L): CB 42.140 42.140 41.642 0.498 RESID 130 (L): H 8.040 8.040 7.454 0.586 RESID 131 (L): N 121.910 121.910 119.730 2.180 RESID 131 (L): HA 3.920 3.920 3.897 0.023 RESID 131 (L): C 177.910 177.910 178.227 -0.317 RESID 131 (L): CA 58.570 58.570 58.194 0.376 RESID 131 (L): CB 40.720 40.720 41.543 -0.823 RESID 131 (L): H 9.060 9.060 7.779 1.281 RESID 132 (S): N 115.530 115.530 114.914 0.616 RESID 132 (S): HA 3.970 3.970 4.083 -0.113 RESID 132 (S): C 177.140 177.140 176.767 0.373 RESID 132 (S): CA 62.340 62.340 62.202 0.139 RESID 132 (S): CB 62.370 62.370 62.882 -0.512 RESID 132 (S): H 8.730 8.730 8.167 0.563 RESID 133 (T): N 116.960 116.960 118.831 -1.871 RESID 133 (T): HA 3.860 3.860 4.338 -0.478 RESID 133 (T): C 175.670 175.670 176.747 -1.077 RESID 133 (T): CA 66.930 66.930 66.713 0.216 RESID 133 (T): CB 68.880 68.880 68.657 0.223 RESID 133 (T): H 7.750 7.750 7.808 -0.058 RESID 134 (T): N 118.830 118.830 119.336 -0.506 RESID 134 (T): HA 3.780 3.780 4.062 -0.282 RESID 134 (T): C 176.750 176.750 176.247 0.503 RESID 134 (T): CA 67.650 67.650 67.442 0.208 RESID 134 (T): CB 67.560 67.560 68.457 -0.897 RESID 134 (T): H 7.570 7.570 7.700 -0.130 RESID 135 (L): N 121.420 121.420 121.624 -0.204 RESID 135 (L): HA 4.490 4.490 3.928 0.562 RESID 135 (L): C 180.050 180.050 178.772 1.278 RESID 135 (L): CA 57.010 57.010 58.255 -1.245 RESID 135 (L): CB 40.610 40.610 41.437 -0.827 RESID 135 (L): H 8.650 8.650 8.172 0.478 RESID 136 (N): N 117.010 117.010 117.549 -0.539 RESID 136 (N): HA 4.540 4.540 4.410 0.130 RESID 136 (N): C 175.980 175.980 177.735 -1.755 RESID 136 (N): CA 54.770 54.770 56.208 -1.438 RESID 136 (N): CB 38.440 38.440 38.621 -0.181 RESID 136 (N): H 7.360 7.360 7.781 -0.421 RESID 137 (L): N 116.940 116.940 120.386 -3.446 RESID 137 (L): HA 4.160 4.160 3.995 0.165 RESID 137 (L): CA 55.430 55.430 57.623 -2.193 RESID 137 (L): CB 41.570 41.570 41.673 -0.103 RESID 137 (L): H 7.810 7.810 7.576 0.234 RESID 138 (C): N 115.430 115.430 114.816 0.614 RESID 138 (C): HA 4.410 4.410 4.181 0.229 RESID 138 (C): CA 55.480 55.480 61.688 -6.208 RESID 138 (C): CB 41.200 41.200 26.653 14.547 RESID 138 (C): H 7.450 7.450 7.956 -0.506 RESID 139 (G): C 178.800 178.800 174.200 4.600 RESID 139 (G): CA 45.500 45.500 45.081 0.419 RESID 140 (K): N 119.830 119.830 121.512 -1.682 RESID 140 (K): HA 4.320 4.320 4.628 -0.308 RESID 140 (K): C 175.820 175.820 176.097 -0.277 RESID 140 (K): CA 55.680 55.680 55.412 0.268 RESID 140 (K): CB 32.800 32.800 33.751 -0.951 RESID 140 (K): H 7.760 7.760 7.575 0.185 N HA C CA CB H RESID 28 (D): 0.613 ----- 0.048 -0.148 -0.312 -0.211 RESID 29 (L): 0.946 ----- 1.020 -0.063 -0.430 -0.271 RESID 30 (G): -2.026 ----- ----- 0.457 ----- 0.114 RESID 44 (P): ----- ----- ----- 1.414 -0.547 ----- RESID 45 (A): 0.607 ----- ----- 0.132 ----- 0.312 RESID 49 (P): ----- -0.056 ----- -0.229 0.010 ----- RESID 50 (V): -1.558 0.038 ----- 0.458 0.272 0.025 RESID 51 (P): ----- 0.048 ----- -0.517 -0.035 ----- RESID 52 (L): 0.534 0.234 ----- -0.918 0.358 0.189 RESID 53 (P): ----- -0.017 ----- -0.637 -0.141 ----- RESID 54 (S): -0.405 0.233 ----- -1.100 -0.804 0.114 RESID 55 (P): ----- 0.011 ----- -0.196 0.461 ----- RESID 57 (S): ----- 0.177 ----- -2.836 0.636 ----- RESID 58 (N): ----- 0.720 -1.441 -1.471 -0.090 ----- RESID 59 (K): 0.675 0.185 0.772 -0.681 -0.975 -0.126 RESID 60 (Q): 1.107 -0.165 0.448 0.410 -0.235 0.570 RESID 61 (D): 3.555 0.208 0.172 0.650 -0.855 -0.036 RESID 62 (I): -2.165 0.179 -2.098 0.373 0.989 0.839 RESID 63 (S): -0.453 0.153 -0.375 0.022 1.345 0.239 RESID 64 (E): 1.880 -0.169 -0.655 -0.240 -0.545 -0.361 RESID 65 (A): -2.323 0.066 0.263 -1.191 0.257 -0.572 RESID 66 (N): -3.319 0.612 -2.221 -0.083 1.432 0.605 RESID 67 (L): -2.941 0.279 0.244 -0.645 2.494 -0.424 RESID 68 (A): 4.736 0.222 -0.721 0.262 -0.070 1.026 RESID 69 (Y): 0.590 0.163 -2.214 -1.819 -0.636 -1.113 RESID 70 (L): 1.960 0.122 -0.708 -1.760 -0.419 0.187 RESID 71 (W): 1.436 0.044 ----- -1.784 -0.250 0.441 RESID 72 (P): ----- 0.191 ----- 0.418 -1.674 ----- RESID 73 (L): 0.993 0.822 -1.583 -0.498 1.370 -1.348 RESID 74 (T): -4.886 0.057 0.375 -1.609 -1.297 0.470 RESID 75 (V): -5.673 0.669 -1.083 -2.112 0.489 -1.004 RESID 76 (D): -1.825 -0.123 -0.970 -1.554 0.447 -0.175 RESID 77 (H): 0.158 0.334 -2.350 0.593 -2.456 0.164 RESID 78 (G): -4.411 ----- -0.127 -0.107 ----- -0.331 RESID 79 (T): 3.248 0.178 -1.029 -0.100 1.471 -0.414 RESID 80 (I): -0.330 0.161 0.214 -0.068 -1.011 0.269 RESID 81 (E): -5.453 -0.140 1.609 -0.036 -1.018 0.014 RESID 82 (C): -2.038 -0.152 -0.498 -4.863 16.910 -0.209 RESID 83 (L): 4.050 -0.215 ----- 0.947 -2.105 0.802 RESID 84 (P): ----- 0.157 ----- -2.080 0.199 ----- RESID 85 (S): 4.761 -0.426 -0.311 1.121 1.008 -0.234 RESID 86 (D): 0.910 -0.072 0.143 -0.471 -0.093 0.192 RESID 87 (N): 0.407 -0.494 ----- 0.318 -1.602 -0.322 RESID 88 (A): ----- -0.302 -1.665 0.483 0.211 ----- RESID 89 (V): -1.200 -0.020 -0.759 -0.421 0.789 0.368 RESID 90 (F): -3.194 0.081 -0.716 0.194 1.664 -0.161 RESID 91 (V): 0.329 -0.161 1.820 0.059 -1.744 0.372 RESID 92 (A): 0.359 -0.285 ----- 2.202 -1.356 0.213 RESID 93 (P): ----- 0.045 ----- 0.259 0.285 ----- RESID 94 (D): -1.574 -0.018 -0.483 -0.578 -0.412 0.057 RESID 95 (G): 0.814 ----- 0.104 -0.579 ----- 0.335 RESID 96 (T): 1.835 -0.651 -0.846 2.776 -1.600 -0.326 RESID 97 (T): 1.345 -0.172 -0.178 0.730 -0.888 -0.484 RESID 98 (Y): -1.815 -0.160 4.184 0.340 1.102 0.261 RESID 99 (A): -1.860 -0.535 1.806 1.033 2.283 0.263 RESID 100 (L): -4.799 0.209 -2.659 -2.240 1.889 0.672 RESID 101 (N): -3.354 0.112 ----- -1.664 0.673 -0.059 RESID 102 (D): ----- -0.123 1.009 -0.300 -1.114 ----- RESID 103 (R): -0.265 -0.265 0.183 0.206 -0.427 -0.136 RESID 104 (A): -2.048 0.096 -0.072 -0.610 1.357 -0.865 RESID 105 (E): 2.139 0.553 1.788 -0.127 0.228 -0.067 RESID 106 (K): 1.837 -0.071 -0.666 -0.269 -0.371 0.392 RESID 107 (A): 0.486 -0.012 -0.521 0.166 0.020 -0.261 RESID 108 (G): -1.360 ----- -0.220 -0.398 ----- -0.230 RESID 109 (H): 1.670 -0.139 ----- 0.184 -0.985 -0.078 RESID 111 (P): ----- -0.285 ----- 0.583 -0.379 ----- RESID 112 (I): -0.551 0.428 -4.731 -2.291 3.004 -0.649 RESID 113 (T): -2.345 -0.939 ----- -1.507 -0.710 -1.427 RESID 114 (P): ----- 0.011 ----- 0.970 0.578 ----- RESID 115 (I): 24.707 0.184 0.029 0.173 0.153 -0.149 RESID 116 (R): -1.298 -0.148 -1.034 1.859 0.630 -0.227 RESID 117 (A): -4.069 -0.133 0.001 -0.732 -0.279 -0.377 RESID 118 (K): -1.687 0.755 1.060 0.107 0.972 0.126 RESID 119 (G): -1.604 ----- ----- -0.211 ----- 0.324 RESID 124 (Y): ----- 0.166 1.261 0.902 -1.847 ----- RESID 125 (I): 1.052 -0.282 ----- 0.182 0.077 0.401 RESID 126 (S): ----- -0.300 1.304 0.098 -0.582 ----- RESID 127 (L): 2.663 -0.384 -1.545 0.622 1.214 0.511 RESID 128 (G): -2.318 ----- ----- 0.921 ----- 0.152 RESID 129 (A): ----- 0.189 1.210 0.356 0.814 ----- RESID 130 (L): 1.902 -0.134 0.532 0.231 0.498 0.586 RESID 131 (L): 2.180 0.023 -0.317 0.376 -0.823 1.281 RESID 132 (S): 0.616 -0.113 0.373 0.139 -0.512 0.563 RESID 133 (T): -1.871 -0.478 -1.077 0.216 0.223 -0.058 RESID 134 (T): -0.506 -0.282 0.503 0.208 -0.897 -0.130 RESID 135 (L): -0.204 0.562 1.278 -1.245 -0.827 0.478 RESID 136 (N): -0.539 0.130 -1.755 -1.438 -0.181 -0.421 RESID 137 (L): -3.446 0.165 ----- -2.193 -0.103 0.234 RESID 138 (C): 0.614 0.229 ----- -6.208 14.547 -0.506 RESID 139 (G): ----- ----- 4.600 0.419 ----- ----- RESID 140 (K): -1.682 -0.308 -0.277 0.268 -0.951 0.185 DATA CS_STAT_INFO N RMS: 3.718 ppm Count: 73 Average Difference: 0.078 +/- 3.743 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 90 Average Difference: -0.023 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 63 Average Difference: 0.152 +/- 1.467 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 92 Average Difference: 0.298 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 2.642 ppm Count: 84 Average Difference: -0.343 +/- 2.635 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 73 Average Difference: -0.008 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.624 0.606 RESID 27 (P): CB 32.050 32.050 32.008 0.042 RESID 28 (D): N 120.030 120.030 118.998 1.032 RESID 28 (D): C 176.130 176.130 175.276 0.854 RESID 28 (D): CA 54.170 54.170 53.692 0.478 RESID 28 (D): CB 40.860 40.860 41.166 -0.306 RESID 28 (D): H 8.260 8.260 8.237 0.023 RESID 29 (L): N 123.030 123.030 120.369 2.661 RESID 29 (L): C 177.870 177.870 177.123 0.747 RESID 29 (L): CA 55.160 55.160 54.588 0.572 RESID 29 (L): CB 42.270 42.270 43.357 -1.087 RESID 29 (L): H 8.120 8.120 8.164 -0.044 RESID 30 (G): N 109.350 109.350 112.810 -3.460 RESID 30 (G): CA 45.340 45.340 44.343 0.998 RESID 30 (G): H 8.410 8.410 8.322 0.088 RESID 44 (P): CA 63.590 63.590 62.848 0.742 RESID 44 (P): CB 31.990 31.990 32.142 -0.152 RESID 45 (A): N 122.140 122.140 120.776 1.364 RESID 45 (A): CA 52.670 52.670 51.180 1.490 RESID 45 (A): H 8.350 8.350 7.897 0.453 RESID 49 (P): HA 4.300 4.300 4.382 -0.082 RESID 49 (P): CA 62.950 62.950 63.099 -0.148 RESID 49 (P): CB 31.990 31.990 31.981 0.009 RESID 50 (V): N 124.190 124.190 125.557 -1.367 RESID 50 (V): HA 4.320 4.320 4.388 -0.068 RESID 50 (V): CA 59.850 59.850 58.859 0.991 RESID 50 (V): CB 32.480 32.480 32.273 0.207 RESID 50 (V): H 8.070 8.070 8.166 -0.096 RESID 51 (P): HA 4.350 4.350 4.308 0.042 RESID 51 (P): CA 62.930 62.930 63.237 -0.307 RESID 51 (P): CB 31.980 31.980 32.158 -0.178 RESID 52 (L): N 124.500 124.500 121.041 3.459 RESID 52 (L): HA 4.490 4.490 4.280 0.210 RESID 52 (L): CA 52.890 52.890 53.833 -0.943 RESID 52 (L): CB 42.190 42.190 41.193 0.997 RESID 52 (L): H 8.360 8.360 8.152 0.208 RESID 53 (P): HA 4.410 4.410 4.449 -0.039 RESID 53 (P): CA 62.330 62.330 62.795 -0.465 RESID 53 (P): CB 31.990 31.990 32.199 -0.209 RESID 54 (S): N 117.380 117.380 118.010 -0.630 RESID 54 (S): HA 4.600 4.600 4.318 0.282 RESID 54 (S): CA 56.710 56.710 57.331 -0.621 RESID 54 (S): CB 62.500 62.500 62.880 -0.380 RESID 54 (S): H 8.400 8.400 8.182 0.218 RESID 55 (P): HA 4.550 4.550 4.314 0.236 RESID 55 (P): CA 62.540 62.540 63.551 -1.011 RESID 55 (P): CB 32.620 32.620 31.488 1.131 RESID 57 (S): HA 4.420 4.420 4.255 0.165 RESID 57 (S): CA 57.580 57.580 60.706 -3.126 RESID 57 (S): CB 63.780 63.780 63.253 0.527 RESID 58 (N): HA 4.990 4.990 4.369 0.621 RESID 58 (N): C 172.230 172.230 173.881 -1.651 RESID 58 (N): CA 53.670 53.670 54.856 -1.186 RESID 58 (N): CB 37.850 37.850 37.249 0.601 RESID 59 (K): N 117.660 117.660 119.572 -1.912 RESID 59 (K): HA 5.360 5.360 5.002 0.358 RESID 59 (K): C 175.120 175.120 174.016 1.104 RESID 59 (K): CA 54.860 54.860 55.849 -0.989 RESID 59 (K): CB 36.450 36.450 36.120 0.330 RESID 59 (K): H 7.640 7.640 7.581 0.059 RESID 60 (Q): N 120.680 120.680 122.174 -1.494 RESID 60 (Q): HA 4.490 4.490 4.669 -0.179 RESID 60 (Q): C 173.640 173.640 173.324 0.316 RESID 60 (Q): CA 55.480 55.480 55.068 0.412 RESID 60 (Q): CB 33.990 33.990 34.114 -0.124 RESID 60 (Q): H 8.930 8.930 8.283 0.647 RESID 61 (D): N 126.170 126.170 121.764 4.406 RESID 61 (D): HA 5.050 5.050 4.846 0.204 RESID 61 (D): C 175.000 175.000 175.115 -0.115 RESID 61 (D): CA 54.880 54.880 54.111 0.769 RESID 61 (D): CB 40.770 40.770 41.714 -0.944 RESID 61 (D): H 8.540 8.540 8.564 -0.024 RESID 62 (I): N 121.100 121.100 125.415 -4.315 RESID 62 (I): HA 4.780 4.780 4.519 0.261 RESID 62 (I): C 171.480 171.480 173.646 -2.166 RESID 62 (I): CA 60.090 60.090 59.206 0.884 RESID 62 (I): CB 43.140 43.140 42.431 0.709 RESID 62 (I): H 8.970 8.970 8.377 0.593 RESID 63 (S): N 119.430 119.430 121.955 -2.525 RESID 63 (S): HA 4.680 4.680 4.527 0.153 RESID 63 (S): C 174.030 174.030 174.632 -0.602 RESID 63 (S): CA 56.550 56.550 56.627 -0.077 RESID 63 (S): CB 67.320 67.320 66.161 1.159 RESID 63 (S): H 8.520 8.520 8.200 0.320 RESID 64 (E): N 121.250 121.250 119.733 1.517 RESID 64 (E): HA 2.770 2.770 3.009 -0.239 RESID 64 (E): C 177.190 177.190 177.991 -0.801 RESID 64 (E): CA 58.590 58.590 58.964 -0.374 RESID 64 (E): CB 28.140 28.140 28.583 -0.443 RESID 64 (E): H 7.400 7.400 7.648 -0.248 RESID 65 (A): N 119.250 119.250 121.300 -2.050 RESID 65 (A): HA 3.860 3.860 3.800 0.060 RESID 65 (A): C 179.630 179.630 179.397 0.233 RESID 65 (A): CA 53.810 53.810 55.008 -1.198 RESID 65 (A): CB 18.400 18.400 18.206 0.194 RESID 65 (A): H 7.700 7.700 8.267 -0.567 RESID 66 (N): N 112.360 112.360 115.342 -2.982 RESID 66 (N): HA 5.030 5.030 4.478 0.552 RESID 66 (N): C 174.580 174.580 176.775 -2.195 RESID 66 (N): CA 55.550 55.550 55.824 -0.274 RESID 66 (N): CB 39.930 39.930 38.748 1.182 RESID 66 (N): H 7.960 7.960 7.308 0.652 RESID 67 (L): N 115.390 115.390 117.688 -2.298 RESID 67 (L): HA 4.650 4.650 4.452 0.198 RESID 67 (L): C 176.500 176.500 176.390 0.110 RESID 67 (L): CA 54.350 54.350 55.083 -0.733 RESID 67 (L): CB 44.670 44.670 42.189 2.481 RESID 67 (L): H 7.050 7.050 7.511 -0.461 RESID 68 (A): N 125.680 125.680 121.449 4.231 RESID 68 (A): HA 3.890 3.890 3.757 0.133 RESID 68 (A): C 177.480 177.480 177.668 -0.188 RESID 68 (A): CA 53.550 53.550 53.820 -0.270 RESID 68 (A): CB 17.150 17.150 17.190 -0.040 RESID 68 (A): H 8.880 8.880 7.889 0.991 RESID 69 (Y): N 119.780 119.780 118.560 1.220 RESID 69 (Y): HA 4.490 4.490 4.294 0.196 RESID 69 (Y): C 175.340 175.340 177.424 -2.084 RESID 69 (Y): CA 58.640 58.640 60.920 -2.280 RESID 69 (Y): CB 37.280 37.280 38.080 -0.800 RESID 69 (Y): H 7.420 7.420 8.429 -1.009 RESID 70 (L): N 118.820 118.820 118.428 0.392 RESID 70 (L): HA 4.290 4.290 4.148 0.142 RESID 70 (L): C 176.770 176.770 177.143 -0.373 RESID 70 (L): CA 53.880 53.880 56.248 -2.369 RESID 70 (L): CB 41.300 41.300 42.137 -0.837 RESID 70 (L): H 7.690 7.690 7.558 0.132 RESID 71 (W): N 124.110 124.110 121.684 2.426 RESID 71 (W): HA 4.590 4.590 4.549 0.041 RESID 71 (W): CA 54.150 54.150 56.237 -2.087 RESID 71 (W): CB 30.210 30.210 30.006 0.204 RESID 71 (W): H 8.130 8.130 7.805 0.325 RESID 72 (P): HA 4.580 4.580 4.376 0.204 RESID 72 (P): CA 63.590 63.590 63.217 0.373 RESID 72 (P): CB 31.060 31.060 32.757 -1.697 RESID 73 (L): N 118.760 118.760 117.857 0.903 RESID 73 (L): HA 5.400 5.400 4.570 0.830 RESID 73 (L): C 176.620 176.620 178.380 -1.760 RESID 73 (L): CA 53.050 53.050 53.824 -0.774 RESID 73 (L): CB 44.260 44.260 42.894 1.367 RESID 73 (L): H 5.190 5.190 6.659 -1.469 RESID 74 (T): N 110.120 110.120 115.515 -5.395 RESID 74 (T): HA 4.250 4.250 4.232 0.018 RESID 74 (T): C 176.080 176.080 175.520 0.560 RESID 74 (T): CA 62.690 62.690 64.132 -1.442 RESID 74 (T): CB 67.930 67.930 69.242 -1.312 RESID 74 (T): H 9.010 9.010 8.649 0.361 RESID 75 (V): N 113.030 113.030 118.674 -5.644 RESID 75 (V): HA 4.810 4.810 4.207 0.603 RESID 75 (V): C 176.010 176.010 177.069 -1.059 RESID 75 (V): CA 59.100 59.100 62.457 -3.357 RESID 75 (V): CB 33.220 33.220 32.526 0.694 RESID 75 (V): H 6.660 6.660 7.615 -0.955 RESID 76 (D): N 119.590 119.590 123.335 -3.745 RESID 76 (D): HA 4.490 4.490 4.679 -0.189 RESID 76 (D): C 175.060 175.060 176.159 -1.099 RESID 76 (D): CA 55.110 55.110 56.986 -1.876 RESID 76 (D): CB 41.300 41.300 41.008 0.292 RESID 76 (D): H 8.770 8.770 9.084 -0.314 RESID 77 (H): N 113.300 113.300 112.096 1.204 RESID 77 (H): HA 5.090 5.090 4.677 0.413 RESID 77 (H): C 171.370 171.370 173.850 -2.480 RESID 77 (H): CA 55.590 55.590 54.535 1.056 RESID 77 (H): CB 30.190 30.190 32.609 -2.419 RESID 77 (H): H 7.650 7.650 7.684 -0.034 RESID 78 (G): N 101.350 101.350 105.916 -4.566 RESID 78 (G): C 172.110 172.110 172.216 -0.106 RESID 78 (G): CA 45.810 45.810 45.852 -0.042 RESID 78 (G): H 8.450 8.450 8.799 -0.349 RESID 79 (T): N 120.230 120.230 117.111 3.119 RESID 79 (T): HA 5.110 5.110 4.863 0.247 RESID 79 (T): C 172.920 172.920 173.919 -0.999 RESID 79 (T): CA 61.480 61.480 61.707 -0.227 RESID 79 (T): CB 72.130 72.130 70.570 1.559 RESID 79 (T): H 8.080 8.080 8.450 -0.370 RESID 80 (I): N 119.620 119.620 120.700 -1.080 RESID 80 (I): HA 5.140 5.140 4.966 0.174 RESID 80 (I): C 174.340 174.340 174.367 -0.027 RESID 80 (I): CA 59.350 59.350 59.510 -0.160 RESID 80 (I): CB 39.550 39.550 40.091 -0.541 RESID 80 (I): H 8.970 8.970 8.630 0.340 RESID 81 (E): N 119.960 119.960 124.204 -4.244 RESID 81 (E): HA 5.000 5.000 5.166 -0.166 RESID 81 (E): C 176.130 176.130 174.979 1.151 RESID 81 (E): CA 54.560 54.560 54.774 -0.214 RESID 81 (E): CB 33.390 33.390 34.792 -1.402 RESID 81 (E): H 8.350 8.350 8.299 0.051 RESID 82 (C): N 123.110 123.110 122.482 0.628 RESID 82 (C): HA 4.930 4.930 5.075 -0.145 RESID 82 (C): C 174.430 174.430 174.879 -0.449 RESID 82 (C): CA 54.240 54.240 59.271 -5.031 RESID 82 (C): CB 43.720 43.720 26.828 16.892 RESID 82 (C): H 8.220 8.220 8.537 -0.317 RESID 83 (L): N 131.660 131.660 127.411 4.249 RESID 83 (L): HA 4.530 4.530 4.724 -0.194 RESID 83 (L): CA 53.900 53.900 53.040 0.860 RESID 83 (L): CB 40.200 40.200 42.921 -2.721 RESID 83 (L): H 8.910 8.910 8.018 0.892 RESID 84 (P): HA 4.370 4.370 4.250 0.120 RESID 84 (P): CA 63.190 63.190 64.990 -1.800 RESID 84 (P): CB 31.930 31.930 31.814 0.116 RESID 85 (S): N 117.620 117.620 113.367 4.253 RESID 85 (S): HA 3.870 3.870 4.303 -0.433 RESID 85 (S): C 174.350 174.350 175.028 -0.678 RESID 85 (S): CA 58.970 58.970 58.355 0.616 RESID 85 (S): CB 63.820 63.820 63.332 0.488 RESID 85 (S): H 7.660 7.660 8.102 -0.442 RESID 86 (D): N 117.590 117.590 120.659 -3.069 RESID 86 (D): HA 4.140 4.140 4.374 -0.234 RESID 86 (D): C 174.480 174.480 173.965 0.515 RESID 86 (D): CA 54.980 54.980 55.648 -0.668 RESID 86 (D): CB 37.850 37.850 39.963 -2.113 RESID 86 (D): H 8.490 8.490 8.338 0.152 RESID 87 (N): N 117.160 117.160 114.647 2.513 RESID 87 (N): HA 4.530 4.530 4.986 -0.456 RESID 87 (N): CA 52.480 52.480 51.490 0.990 RESID 87 (N): CB 40.040 40.040 40.879 -0.839 RESID 87 (N): H 7.260 7.260 7.631 -0.371 RESID 88 (A): HA 4.730 4.730 4.771 -0.041 RESID 88 (A): C 174.620 174.620 176.376 -1.756 RESID 88 (A): CA 51.230 51.230 50.851 0.379 RESID 88 (A): CB 20.540 20.540 20.390 0.151 RESID 89 (V): N 116.580 116.580 118.199 -1.619 RESID 89 (V): HA 5.100 5.100 5.110 -0.010 RESID 89 (V): C 172.750 172.750 173.545 -0.795 RESID 89 (V): CA 58.980 58.980 59.020 -0.040 RESID 89 (V): CB 36.220 36.220 35.319 0.901 RESID 89 (V): H 8.740 8.740 8.390 0.350 RESID 90 (F): N 120.300 120.300 123.565 -3.265 RESID 90 (F): HA 5.150 5.150 5.069 0.081 RESID 90 (F): C 172.910 172.910 173.626 -0.716 RESID 90 (F): CA 55.800 55.800 55.500 0.300 RESID 90 (F): CB 43.650 43.650 42.097 1.553 RESID 90 (F): H 8.950 8.950 9.109 -0.159 RESID 91 (V): N 129.020 129.020 128.572 0.448 RESID 91 (V): HA 4.460 4.460 4.614 -0.154 RESID 91 (V): C 175.910 175.910 174.052 1.858 RESID 91 (V): CA 60.780 60.780 60.635 0.145 RESID 91 (V): CB 32.020 32.020 33.923 -1.903 RESID 91 (V): H 9.090 9.090 8.658 0.432 RESID 92 (A): N 129.760 129.760 129.218 0.542 RESID 92 (A): HA 4.500 4.500 4.766 -0.266 RESID 92 (A): CA 50.850 50.850 48.597 2.253 RESID 92 (A): CB 18.050 18.050 19.435 -1.385 RESID 92 (A): H 8.680 8.680 8.454 0.226 RESID 93 (P): HA 4.160 4.160 4.061 0.099 RESID 93 (P): CA 65.400 65.400 65.208 0.192 RESID 93 (P): CB 31.940 31.940 31.283 0.657 RESID 94 (D): N 113.220 113.220 116.044 -2.824 RESID 94 (D): HA 4.420 4.420 4.461 -0.041 RESID 94 (D): C 176.980 176.980 177.607 -0.627 RESID 94 (D): CA 53.530 53.530 53.896 -0.366 RESID 94 (D): CB 39.580 39.580 39.760 -0.180 RESID 94 (D): H 7.890 7.890 7.975 -0.085 RESID 95 (G): N 109.120 109.120 108.615 0.505 RESID 95 (G): C 174.440 174.440 174.363 0.077 RESID 95 (G): CA 44.560 44.560 45.075 -0.515 RESID 95 (G): H 8.500 8.500 8.166 0.334 RESID 96 (T): N 120.350 120.350 117.999 2.351 RESID 96 (T): HA 3.780 3.780 4.375 -0.595 RESID 96 (T): C 172.590 172.590 173.408 -0.818 RESID 96 (T): CA 64.660 64.660 62.487 2.173 RESID 96 (T): CB 68.330 68.330 70.144 -1.814 RESID 96 (T): H 8.100 8.100 8.493 -0.393 RESID 97 (T): N 122.660 122.660 121.445 1.215 RESID 97 (T): HA 4.590 4.590 4.704 -0.114 RESID 97 (T): C 173.000 173.000 173.105 -0.105 RESID 97 (T): CA 62.700 62.700 61.642 1.058 RESID 97 (T): CB 68.840 68.840 69.807 -0.967 RESID 97 (T): H 7.850 7.850 8.336 -0.486 RESID 98 (Y): N 122.890 122.890 124.882 -1.992 RESID 98 (Y): HA 4.940 4.940 5.154 -0.214 RESID 98 (Y): C 178.970 178.970 174.888 4.082 RESID 98 (Y): CA 56.510 56.510 56.195 0.315 RESID 98 (Y): CB 42.950 42.950 41.937 1.013 RESID 98 (Y): H 9.460 9.460 9.125 0.335 RESID 99 (A): N 121.760 121.760 123.871 -2.111 RESID 99 (A): HA 4.110 4.110 4.685 -0.575 RESID 99 (A): C 178.010 178.010 176.604 1.406 RESID 99 (A): CA 52.270 52.270 51.199 1.071 RESID 99 (A): CB 22.050 22.050 19.660 2.390 RESID 99 (A): H 9.110 9.110 8.827 0.283 RESID 100 (L): N 119.330 119.330 124.841 -5.511 RESID 100 (L): HA 4.470 4.470 4.249 0.221 RESID 100 (L): C 174.720 174.720 177.319 -2.599 RESID 100 (L): CA 54.140 54.140 56.586 -2.446 RESID 100 (L): CB 44.630 44.630 42.687 1.944 RESID 100 (L): H 8.950 8.950 8.362 0.588 RESID 101 (N): N 112.600 112.600 115.899 -3.299 RESID 101 (N): HA 4.920 4.920 4.816 0.104 RESID 101 (N): CA 49.930 49.930 51.219 -1.289 RESID 101 (N): CB 40.600 40.600 39.620 0.980 RESID 101 (N): H 7.550 7.550 7.587 -0.037 RESID 102 (D): HA 4.190 4.190 4.333 -0.143 RESID 102 (D): C 178.770 178.770 177.888 0.882 RESID 102 (D): CA 56.880 56.880 57.799 -0.919 RESID 102 (D): CB 39.980 39.980 41.236 -1.256 RESID 103 (R): N 119.370 119.370 119.451 -0.081 RESID 103 (R): HA 3.830 3.830 4.083 -0.253 RESID 103 (R): C 178.550 178.550 178.337 0.213 RESID 103 (R): CA 59.380 59.380 59.066 0.314 RESID 103 (R): CB 29.500 29.500 29.932 -0.432 RESID 103 (R): H 7.970 7.970 8.081 -0.111 RESID 104 (A): N 120.110 120.110 122.299 -2.189 RESID 104 (A): HA 4.210 4.210 4.069 0.141 RESID 104 (A): C 179.510 179.510 179.443 0.067 RESID 104 (A): CA 54.750 54.750 55.295 -0.545 RESID 104 (A): CB 19.670 19.670 18.380 1.290 RESID 104 (A): H 7.610 7.610 8.519 -0.909 RESID 105 (E): N 120.460 120.460 118.554 1.906 RESID 105 (E): HA 4.710 4.710 4.276 0.434 RESID 105 (E): C 181.710 181.710 179.722 1.988 RESID 105 (E): CA 58.680 58.680 58.633 0.047 RESID 105 (E): CB 29.490 29.490 29.604 -0.114 RESID 105 (E): H 7.750 7.750 7.827 -0.077 RESID 106 (K): N 121.980 121.980 120.735 1.245 RESID 106 (K): HA 4.020 4.020 4.073 -0.053 RESID 106 (K): C 177.890 177.890 177.991 -0.101 RESID 106 (K): CA 58.470 58.470 58.416 0.054 RESID 106 (K): CB 31.730 31.730 32.200 -0.470 RESID 106 (K): H 8.380 8.380 7.933 0.447 RESID 107 (A): N 119.850 119.850 118.780 1.070 RESID 107 (A): HA 4.260 4.260 4.287 -0.027 RESID 107 (A): C 177.210 177.210 177.619 -0.409 RESID 107 (A): CA 52.270 52.270 52.007 0.264 RESID 107 (A): CB 18.740 18.740 18.749 -0.009 RESID 107 (A): H 7.400 7.400 7.596 -0.196 RESID 108 (G): N 104.560 104.560 106.054 -1.494 RESID 108 (G): C 174.300 174.300 174.412 -0.112 RESID 108 (G): CA 44.610 44.610 45.048 -0.438 RESID 108 (G): H 7.560 7.560 7.787 -0.227 RESID 109 (H): N 122.550 122.550 120.827 1.723 RESID 109 (H): HA 4.770 4.770 4.937 -0.167 RESID 109 (H): CA 54.580 54.580 53.668 0.912 RESID 109 (H): CB 29.590 29.590 30.311 -0.721 RESID 109 (H): H 7.590 7.590 7.678 -0.088 RESID 111 (P): HA 4.560 4.560 4.659 -0.099 RESID 111 (P): CA 62.730 62.730 62.141 0.589 RESID 111 (P): CB 32.800 32.800 33.081 -0.281 RESID 112 (I): N 119.770 119.770 119.699 0.071 RESID 112 (I): HA 3.860 3.860 3.415 0.445 RESID 112 (I): C 172.800 172.800 177.515 -4.715 RESID 112 (I): CA 61.190 61.190 63.221 -2.031 RESID 112 (I): CB 40.440 40.440 37.322 3.119 RESID 112 (I): H 7.890 7.890 8.569 -0.679 RESID 113 (T): N 113.610 113.610 116.191 -2.581 RESID 113 (T): HA 3.010 3.010 3.931 -0.921 RESID 113 (T): CA 66.860 66.860 68.409 -1.549 RESID 113 (T): CB 66.920 66.920 67.620 -0.700 RESID 113 (T): H 7.070 7.070 8.483 -1.413 RESID 114 (P): HA 4.340 4.340 4.338 0.002 RESID 114 (P): CA 66.080 66.080 65.015 1.065 RESID 114 (P): CB 32.080 32.080 31.537 0.544 RESID 115 (I): N 134.770 134.770 109.948 24.822 RESID 115 (I): HA 4.610 4.610 4.420 0.191 RESID 115 (I): C 174.800 174.800 174.895 -0.095 RESID 115 (I): CA 60.000 60.000 59.932 0.068 RESID 115 (I): CB 37.860 37.860 37.592 0.268 RESID 115 (I): H 7.510 7.510 7.539 -0.029 RESID 116 (R): N 120.890 120.890 122.122 -1.232 RESID 116 (R): HA 3.970 3.970 4.155 -0.185 RESID 116 (R): C 174.910 174.910 175.753 -0.843 RESID 116 (R): CA 57.780 57.780 55.919 1.861 RESID 116 (R): CB 31.870 31.870 31.463 0.407 RESID 116 (R): H 7.280 7.280 7.525 -0.245 RESID 117 (A): N 125.400 125.400 127.974 -2.574 RESID 117 (A): HA 4.230 4.230 4.373 -0.143 RESID 117 (A): C 176.290 176.290 175.745 0.545 RESID 117 (A): CA 50.780 50.780 51.122 -0.342 RESID 117 (A): CB 20.290 20.290 20.888 -0.598 RESID 117 (A): H 8.150 8.150 8.385 -0.235 RESID 118 (K): N 119.890 119.890 122.397 -2.507 RESID 118 (K): HA 4.590 4.590 3.703 0.887 RESID 118 (K): C 177.400 177.400 176.402 0.998 RESID 118 (K): CA 55.670 55.670 55.132 0.538 RESID 118 (K): CB 34.510 34.510 33.448 1.062 RESID 118 (K): H 8.360 8.360 8.287 0.073 RESID 119 (G): N 108.630 108.630 112.312 -3.682 RESID 119 (G): CA 43.610 43.610 44.004 -0.394 RESID 119 (G): H 8.320 8.320 8.005 0.315 RESID 124 (Y): HA 4.900 4.900 4.739 0.161 RESID 124 (Y): C 177.430 177.430 176.488 0.942 RESID 124 (Y): CA 57.970 57.970 57.337 0.633 RESID 124 (Y): CB 38.650 38.650 40.539 -1.889 RESID 125 (I): N 123.670 123.670 122.694 0.976 RESID 125 (I): HA 3.840 3.840 4.150 -0.310 RESID 125 (I): CA 61.730 61.730 61.392 0.337 RESID 125 (I): CB 38.510 38.510 38.363 0.147 RESID 125 (I): H 8.340 8.340 8.085 0.255 RESID 126 (S): HA 4.070 4.070 4.397 -0.327 RESID 126 (S): C 176.290 176.290 174.991 1.299 RESID 126 (S): CA 59.190 59.190 58.984 0.206 RESID 126 (S): CB 63.200 63.200 63.785 -0.585 RESID 127 (L): N 127.030 127.030 124.075 2.955 RESID 127 (L): HA 3.940 3.940 4.314 -0.374 RESID 127 (L): C 176.660 176.660 178.303 -1.643 RESID 127 (L): CA 55.110 55.110 54.603 0.507 RESID 127 (L): CB 42.930 42.930 41.714 1.216 RESID 127 (L): H 8.790 8.790 8.325 0.465 RESID 128 (G): N 106.600 106.600 108.895 -2.295 RESID 128 (G): CA 48.530 48.530 47.623 0.907 RESID 128 (G): H 8.450 8.450 8.309 0.141 RESID 129 (A): HA 4.230 4.230 4.040 0.190 RESID 129 (A): C 180.410 180.410 179.206 1.204 RESID 129 (A): CA 54.920 54.920 54.577 0.343 RESID 129 (A): CB 19.130 19.130 18.307 0.823 RESID 130 (L): N 122.550 122.550 120.613 1.937 RESID 130 (L): HA 3.920 3.920 4.044 -0.124 RESID 130 (L): C 179.020 179.020 178.475 0.545 RESID 130 (L): CA 57.630 57.630 57.431 0.199 RESID 130 (L): CB 42.140 42.140 41.641 0.499 RESID 130 (L): H 8.040 8.040 7.446 0.594 RESID 131 (L): N 121.910 121.910 119.534 2.376 RESID 131 (L): HA 3.920 3.920 3.895 0.025 RESID 131 (L): C 177.910 177.910 178.494 -0.584 RESID 131 (L): CA 58.570 58.570 58.151 0.419 RESID 131 (L): CB 40.720 40.720 41.505 -0.785 RESID 131 (L): H 9.060 9.060 7.899 1.161 RESID 132 (S): N 115.530 115.530 114.810 0.720 RESID 132 (S): HA 3.970 3.970 4.128 -0.158 RESID 132 (S): C 177.140 177.140 176.813 0.327 RESID 132 (S): CA 62.340 62.340 62.418 -0.078 RESID 132 (S): CB 62.370 62.370 62.707 -0.337 RESID 132 (S): H 8.730 8.730 8.161 0.569 RESID 133 (T): N 116.960 116.960 119.105 -2.145 RESID 133 (T): HA 3.860 3.860 4.058 -0.198 RESID 133 (T): C 175.670 175.670 176.538 -0.868 RESID 133 (T): CA 66.930 66.930 67.131 -0.201 RESID 133 (T): CB 68.880 68.880 68.596 0.284 RESID 133 (T): H 7.750 7.750 7.836 -0.086 RESID 134 (T): N 118.830 118.830 119.523 -0.693 RESID 134 (T): HA 3.780 3.780 3.971 -0.191 RESID 134 (T): C 176.750 176.750 176.263 0.487 RESID 134 (T): CA 67.650 67.650 67.354 0.296 RESID 134 (T): CB 67.560 67.560 68.658 -1.098 RESID 134 (T): H 7.570 7.570 7.656 -0.086 RESID 135 (L): N 121.420 121.420 121.840 -0.420 RESID 135 (L): HA 4.490 4.490 3.927 0.563 RESID 135 (L): C 180.050 180.050 178.823 1.227 RESID 135 (L): CA 57.010 57.010 58.258 -1.248 RESID 135 (L): CB 40.610 40.610 41.532 -0.922 RESID 135 (L): H 8.650 8.650 8.218 0.432 RESID 136 (N): N 117.010 117.010 117.485 -0.475 RESID 136 (N): HA 4.540 4.540 4.459 0.081 RESID 136 (N): C 175.980 175.980 177.865 -1.885 RESID 136 (N): CA 54.770 54.770 55.776 -1.006 RESID 136 (N): CB 38.440 38.440 38.267 0.172 RESID 136 (N): H 7.360 7.360 7.874 -0.514 RESID 137 (L): N 116.940 116.940 120.656 -3.716 RESID 137 (L): HA 4.160 4.160 4.027 0.133 RESID 137 (L): CA 55.430 55.430 57.638 -2.208 RESID 137 (L): CB 41.570 41.570 41.652 -0.082 RESID 137 (L): H 7.810 7.810 7.578 0.232 RESID 138 (C): N 115.430 115.430 115.024 0.406 RESID 138 (C): HA 4.410 4.410 4.222 0.188 RESID 138 (C): CA 55.480 55.480 60.816 -5.336 RESID 138 (C): CB 41.200 41.200 26.434 14.766 RESID 138 (C): H 7.450 7.450 7.908 -0.458 RESID 139 (G): C 178.800 178.800 174.031 4.769 RESID 139 (G): CA 45.500 45.500 44.989 0.511 RESID 140 (K): N 119.830 119.830 122.317 -2.487 RESID 140 (K): HA 4.320 4.320 4.350 -0.030 RESID 140 (K): C 175.820 175.820 176.929 -1.109 RESID 140 (K): CA 55.680 55.680 56.042 -0.362 RESID 140 (K): CB 32.800 32.800 32.946 -0.146 RESID 140 (K): H 7.760 7.760 7.410 0.350 N HA C CA CB H RESID 28 (D): 1.032 ----- 0.854 0.478 -0.306 0.023 RESID 29 (L): 2.661 ----- 0.747 0.572 -1.087 -0.044 RESID 30 (G): -3.460 ----- ----- 0.998 ----- 0.088 RESID 44 (P): ----- ----- ----- 0.742 -0.152 ----- RESID 45 (A): 1.364 ----- ----- 1.490 ----- 0.453 RESID 49 (P): ----- -0.082 ----- -0.148 0.009 ----- RESID 50 (V): -1.367 -0.068 ----- 0.991 0.207 -0.096 RESID 51 (P): ----- 0.042 ----- -0.307 -0.178 ----- RESID 52 (L): 3.459 0.210 ----- -0.943 0.997 0.208 RESID 53 (P): ----- -0.039 ----- -0.465 -0.209 ----- RESID 54 (S): -0.630 0.282 ----- -0.621 -0.380 0.218 RESID 55 (P): ----- 0.236 ----- -1.011 1.131 ----- RESID 57 (S): ----- 0.165 ----- -3.126 0.527 ----- RESID 58 (N): ----- 0.621 -1.651 -1.186 0.601 ----- RESID 59 (K): -1.912 0.358 1.104 -0.989 0.330 0.059 RESID 60 (Q): -1.494 -0.179 0.316 0.412 -0.124 0.647 RESID 61 (D): 4.406 0.204 -0.115 0.769 -0.944 -0.024 RESID 62 (I): -4.315 0.261 -2.166 0.884 0.709 0.593 RESID 63 (S): -2.525 0.153 -0.602 -0.077 1.159 0.320 RESID 64 (E): 1.517 -0.239 -0.801 -0.374 -0.443 -0.248 RESID 65 (A): -2.050 0.060 0.233 -1.198 0.194 -0.567 RESID 66 (N): -2.982 0.552 -2.195 -0.274 1.182 0.652 RESID 67 (L): -2.298 0.198 0.110 -0.733 2.481 -0.461 RESID 68 (A): 4.231 0.133 -0.188 -0.270 -0.040 0.991 RESID 69 (Y): 1.220 0.196 -2.084 -2.280 -0.800 -1.009 RESID 70 (L): 0.392 0.142 -0.373 -2.369 -0.837 0.132 RESID 71 (W): 2.426 0.041 ----- -2.087 0.204 0.325 RESID 72 (P): ----- 0.204 ----- 0.373 -1.697 ----- RESID 73 (L): 0.903 0.830 -1.760 -0.774 1.367 -1.469 RESID 74 (T): -5.395 0.018 0.560 -1.442 -1.312 0.361 RESID 75 (V): -5.644 0.603 -1.059 -3.357 0.694 -0.955 RESID 76 (D): -3.745 -0.189 -1.099 -1.876 0.292 -0.314 RESID 77 (H): 1.204 0.413 -2.480 1.056 -2.419 -0.034 RESID 78 (G): -4.566 ----- -0.106 -0.042 ----- -0.349 RESID 79 (T): 3.119 0.247 -0.999 -0.227 1.559 -0.370 RESID 80 (I): -1.080 0.174 -0.027 -0.160 -0.541 0.340 RESID 81 (E): -4.244 -0.166 1.151 -0.214 -1.402 0.051 RESID 82 (C): 0.628 -0.145 -0.449 -5.031 16.892 -0.317 RESID 83 (L): 4.249 -0.194 ----- 0.860 -2.721 0.892 RESID 84 (P): ----- 0.120 ----- -1.800 0.116 ----- RESID 85 (S): 4.253 -0.433 -0.678 0.616 0.488 -0.442 RESID 86 (D): -3.069 -0.234 0.515 -0.668 -2.113 0.152 RESID 87 (N): 2.513 -0.456 ----- 0.990 -0.839 -0.371 RESID 88 (A): ----- -0.041 -1.756 0.379 0.151 ----- RESID 89 (V): -1.619 -0.010 -0.795 -0.040 0.901 0.350 RESID 90 (F): -3.265 0.081 -0.716 0.300 1.553 -0.159 RESID 91 (V): 0.448 -0.154 1.858 0.145 -1.903 0.432 RESID 92 (A): 0.542 -0.266 ----- 2.253 -1.385 0.226 RESID 93 (P): ----- 0.099 ----- 0.192 0.657 ----- RESID 94 (D): -2.824 -0.041 -0.627 -0.366 -0.180 -0.085 RESID 95 (G): 0.505 ----- 0.077 -0.515 ----- 0.334 RESID 96 (T): 2.351 -0.595 -0.818 2.173 -1.814 -0.393 RESID 97 (T): 1.215 -0.114 -0.105 1.058 -0.967 -0.486 RESID 98 (Y): -1.992 -0.214 4.082 0.315 1.013 0.335 RESID 99 (A): -2.111 -0.575 1.406 1.071 2.390 0.283 RESID 100 (L): -5.511 0.221 -2.599 -2.446 1.944 0.588 RESID 101 (N): -3.299 0.104 ----- -1.289 0.980 -0.037 RESID 102 (D): ----- -0.143 0.882 -0.919 -1.256 ----- RESID 103 (R): -0.081 -0.253 0.213 0.314 -0.432 -0.111 RESID 104 (A): -2.189 0.141 0.067 -0.545 1.290 -0.909 RESID 105 (E): 1.906 0.434 1.988 0.047 -0.114 -0.077 RESID 106 (K): 1.245 -0.053 -0.101 0.054 -0.470 0.447 RESID 107 (A): 1.070 -0.027 -0.409 0.264 -0.009 -0.196 RESID 108 (G): -1.494 ----- -0.112 -0.438 ----- -0.227 RESID 109 (H): 1.723 -0.167 ----- 0.912 -0.721 -0.088 RESID 111 (P): ----- -0.099 ----- 0.589 -0.281 ----- RESID 112 (I): 0.071 0.445 -4.715 -2.031 3.119 -0.679 RESID 113 (T): -2.581 -0.921 ----- -1.549 -0.700 -1.413 RESID 114 (P): ----- 0.002 ----- 1.065 0.544 ----- RESID 115 (I): 24.822 0.191 -0.095 0.068 0.268 -0.029 RESID 116 (R): -1.232 -0.185 -0.843 1.861 0.407 -0.245 RESID 117 (A): -2.574 -0.143 0.545 -0.342 -0.598 -0.235 RESID 118 (K): -2.507 0.887 0.998 0.538 1.062 0.073 RESID 119 (G): -3.682 ----- ----- -0.394 ----- 0.315 RESID 124 (Y): ----- 0.161 0.942 0.633 -1.889 ----- RESID 125 (I): 0.976 -0.310 ----- 0.337 0.147 0.255 RESID 126 (S): ----- -0.327 1.299 0.206 -0.585 ----- RESID 127 (L): 2.955 -0.374 -1.643 0.507 1.216 0.465 RESID 128 (G): -2.295 ----- ----- 0.907 ----- 0.141 RESID 129 (A): ----- 0.190 1.204 0.343 0.823 ----- RESID 130 (L): 1.937 -0.124 0.545 0.199 0.499 0.594 RESID 131 (L): 2.376 0.025 -0.584 0.419 -0.785 1.161 RESID 132 (S): 0.720 -0.158 0.327 -0.078 -0.337 0.569 RESID 133 (T): -2.145 -0.198 -0.868 -0.201 0.284 -0.086 RESID 134 (T): -0.693 -0.191 0.487 0.296 -1.098 -0.086 RESID 135 (L): -0.420 0.563 1.227 -1.248 -0.922 0.432 RESID 136 (N): -0.475 0.081 -1.885 -1.006 0.172 -0.514 RESID 137 (L): -3.716 0.133 ----- -2.208 -0.082 0.232 RESID 138 (C): 0.406 0.188 ----- -5.336 14.766 -0.458 RESID 139 (G): ----- ----- 4.769 0.511 ----- ----- RESID 140 (K): -2.487 -0.030 -1.109 -0.362 -0.146 0.350 DATA CS_STAT_INFO N RMS: 3.896 ppm Count: 73 Average Difference: 0.207 +/- 3.918 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 90 Average Difference: -0.035 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 63 Average Difference: 0.160 +/- 1.475 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 92 Average Difference: 0.278 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.675 ppm Count: 84 Average Difference: -0.359 +/- 2.667 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 73 Average Difference: -0.007 +/- 0.496 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.039 0.191 RESID 27 (P): CB 32.050 32.050 32.233 -0.183 RESID 28 (D): N 120.030 120.030 121.588 -1.558 RESID 28 (D): C 176.130 176.130 175.800 0.330 RESID 28 (D): CA 54.170 54.170 53.357 0.813 RESID 28 (D): CB 40.860 40.860 43.018 -2.158 RESID 28 (D): H 8.260 8.260 8.270 -0.010 RESID 29 (L): N 123.030 123.030 121.136 1.894 RESID 29 (L): C 177.870 177.870 177.724 0.146 RESID 29 (L): CA 55.160 55.160 54.999 0.161 RESID 29 (L): CB 42.270 42.270 42.612 -0.342 RESID 29 (L): H 8.120 8.120 8.375 -0.255 RESID 30 (G): N 109.350 109.350 109.870 -0.520 RESID 30 (G): CA 45.340 45.340 45.078 0.262 RESID 30 (G): H 8.410 8.410 8.333 0.077 RESID 44 (P): CA 63.590 63.590 63.083 0.507 RESID 44 (P): CB 31.990 31.990 32.336 -0.346 RESID 45 (A): N 122.140 122.140 123.408 -1.268 RESID 45 (A): CA 52.670 52.670 52.578 0.092 RESID 45 (A): H 8.350 8.350 8.107 0.243 RESID 49 (P): HA 4.300 4.300 4.339 -0.039 RESID 49 (P): CA 62.950 62.950 62.621 0.329 RESID 49 (P): CB 31.990 31.990 32.472 -0.482 RESID 50 (V): N 124.190 124.190 122.221 1.969 RESID 50 (V): HA 4.320 4.320 4.371 -0.051 RESID 50 (V): CA 59.850 59.850 59.878 -0.028 RESID 50 (V): CB 32.480 32.480 32.108 0.372 RESID 50 (V): H 8.070 8.070 8.271 -0.201 RESID 51 (P): HA 4.350 4.350 4.274 0.076 RESID 51 (P): CA 62.930 62.930 63.403 -0.473 RESID 51 (P): CB 31.980 31.980 31.925 0.054 RESID 52 (L): N 124.500 124.500 124.560 -0.060 RESID 52 (L): HA 4.490 4.490 4.266 0.224 RESID 52 (L): CA 52.890 52.890 53.748 -0.858 RESID 52 (L): CB 42.190 42.190 41.851 0.339 RESID 52 (L): H 8.360 8.360 8.158 0.202 RESID 53 (P): HA 4.410 4.410 4.470 -0.060 RESID 53 (P): CA 62.330 62.330 62.764 -0.434 RESID 53 (P): CB 31.990 31.990 32.137 -0.147 RESID 54 (S): N 117.380 117.380 117.935 -0.555 RESID 54 (S): HA 4.600 4.600 4.360 0.240 RESID 54 (S): CA 56.710 56.710 57.390 -0.680 RESID 54 (S): CB 62.500 62.500 63.368 -0.868 RESID 54 (S): H 8.400 8.400 8.243 0.157 RESID 55 (P): HA 4.550 4.550 4.567 -0.017 RESID 55 (P): CA 62.540 62.540 62.431 0.109 RESID 55 (P): CB 32.620 32.620 32.172 0.448 RESID 57 (S): HA 4.420 4.420 4.310 0.110 RESID 57 (S): CA 57.580 57.580 60.619 -3.039 RESID 57 (S): CB 63.780 63.780 63.171 0.609 RESID 58 (N): HA 4.990 4.990 4.364 0.626 RESID 58 (N): C 172.230 172.230 173.827 -1.597 RESID 58 (N): CA 53.670 53.670 54.656 -0.986 RESID 58 (N): CB 37.850 37.850 37.014 0.836 RESID 59 (K): N 117.660 117.660 117.879 -0.219 RESID 59 (K): HA 5.360 5.360 4.932 0.428 RESID 59 (K): C 175.120 175.120 173.845 1.275 RESID 59 (K): CA 54.860 54.860 56.084 -1.224 RESID 59 (K): CB 36.450 36.450 36.512 -0.062 RESID 59 (K): H 7.640 7.640 7.781 -0.141 RESID 60 (Q): N 120.680 120.680 121.502 -0.822 RESID 60 (Q): HA 4.490 4.490 4.654 -0.164 RESID 60 (Q): C 173.640 173.640 173.276 0.364 RESID 60 (Q): CA 55.480 55.480 54.727 0.753 RESID 60 (Q): CB 33.990 33.990 34.216 -0.226 RESID 60 (Q): H 8.930 8.930 8.446 0.484 RESID 61 (D): N 126.170 126.170 121.468 4.702 RESID 61 (D): HA 5.050 5.050 4.825 0.225 RESID 61 (D): C 175.000 175.000 175.236 -0.236 RESID 61 (D): CA 54.880 54.880 54.459 0.421 RESID 61 (D): CB 40.770 40.770 41.432 -0.662 RESID 61 (D): H 8.540 8.540 8.584 -0.044 RESID 62 (I): N 121.100 121.100 125.471 -4.371 RESID 62 (I): HA 4.780 4.780 4.569 0.211 RESID 62 (I): C 171.480 171.480 173.638 -2.158 RESID 62 (I): CA 60.090 60.090 59.586 0.504 RESID 62 (I): CB 43.140 43.140 42.399 0.741 RESID 62 (I): H 8.970 8.970 8.420 0.550 RESID 63 (S): N 119.430 119.430 121.414 -1.984 RESID 63 (S): HA 4.680 4.680 4.514 0.166 RESID 63 (S): C 174.030 174.030 174.421 -0.391 RESID 63 (S): CA 56.550 56.550 56.387 0.163 RESID 63 (S): CB 67.320 67.320 66.037 1.283 RESID 63 (S): H 8.520 8.520 7.956 0.564 RESID 64 (E): N 121.250 121.250 120.020 1.230 RESID 64 (E): HA 2.770 2.770 3.017 -0.247 RESID 64 (E): C 177.190 177.190 177.851 -0.661 RESID 64 (E): CA 58.590 58.590 58.832 -0.242 RESID 64 (E): CB 28.140 28.140 28.648 -0.508 RESID 64 (E): H 7.400 7.400 7.549 -0.149 RESID 65 (A): N 119.250 119.250 122.228 -2.978 RESID 65 (A): HA 3.860 3.860 3.960 -0.100 RESID 65 (A): C 179.630 179.630 179.778 -0.148 RESID 65 (A): CA 53.810 53.810 54.700 -0.890 RESID 65 (A): CB 18.400 18.400 17.945 0.455 RESID 65 (A): H 7.700 7.700 8.311 -0.611 RESID 66 (N): N 112.360 112.360 116.600 -4.240 RESID 66 (N): HA 5.030 5.030 4.510 0.520 RESID 66 (N): C 174.580 174.580 177.271 -2.691 RESID 66 (N): CA 55.550 55.550 55.654 -0.104 RESID 66 (N): CB 39.930 39.930 38.546 1.384 RESID 66 (N): H 7.960 7.960 7.553 0.407 RESID 67 (L): N 115.390 115.390 118.629 -3.239 RESID 67 (L): HA 4.650 4.650 4.239 0.411 RESID 67 (L): C 176.500 176.500 176.814 -0.314 RESID 67 (L): CA 54.350 54.350 56.020 -1.670 RESID 67 (L): CB 44.670 44.670 41.968 2.702 RESID 67 (L): H 7.050 7.050 7.619 -0.569 RESID 68 (A): N 125.680 125.680 120.535 5.145 RESID 68 (A): HA 3.890 3.890 3.903 -0.013 RESID 68 (A): C 177.480 177.480 177.967 -0.487 RESID 68 (A): CA 53.550 53.550 53.368 0.181 RESID 68 (A): CB 17.150 17.150 17.399 -0.249 RESID 68 (A): H 8.880 8.880 7.928 0.952 RESID 69 (Y): N 119.780 119.780 121.299 -1.519 RESID 69 (Y): HA 4.490 4.490 4.263 0.227 RESID 69 (Y): C 175.340 175.340 176.748 -1.408 RESID 69 (Y): CA 58.640 58.640 60.761 -2.121 RESID 69 (Y): CB 37.280 37.280 38.283 -1.003 RESID 69 (Y): H 7.420 7.420 8.670 -1.250 RESID 70 (L): N 118.820 118.820 118.409 0.411 RESID 70 (L): HA 4.290 4.290 4.070 0.220 RESID 70 (L): C 176.770 176.770 177.133 -0.363 RESID 70 (L): CA 53.880 53.880 56.322 -2.442 RESID 70 (L): CB 41.300 41.300 41.987 -0.687 RESID 70 (L): H 7.690 7.690 7.525 0.165 RESID 71 (W): N 124.110 124.110 121.526 2.584 RESID 71 (W): HA 4.590 4.590 4.499 0.091 RESID 71 (W): CA 54.150 54.150 56.122 -1.972 RESID 71 (W): CB 30.210 30.210 29.947 0.263 RESID 71 (W): H 8.130 8.130 7.635 0.495 RESID 72 (P): HA 4.580 4.580 4.269 0.311 RESID 72 (P): CA 63.590 63.590 63.103 0.487 RESID 72 (P): CB 31.060 31.060 32.741 -1.681 RESID 73 (L): N 118.760 118.760 118.061 0.699 RESID 73 (L): HA 5.400 5.400 4.536 0.864 RESID 73 (L): C 176.620 176.620 178.392 -1.772 RESID 73 (L): CA 53.050 53.050 53.873 -0.823 RESID 73 (L): CB 44.260 44.260 42.713 1.547 RESID 73 (L): H 5.190 5.190 6.638 -1.448 RESID 74 (T): N 110.120 110.120 115.773 -5.653 RESID 74 (T): HA 4.250 4.250 4.174 0.076 RESID 74 (T): C 176.080 176.080 175.451 0.629 RESID 74 (T): CA 62.690 62.690 64.198 -1.508 RESID 74 (T): CB 67.930 67.930 69.200 -1.270 RESID 74 (T): H 9.010 9.010 8.567 0.443 RESID 75 (V): N 113.030 113.030 118.357 -5.327 RESID 75 (V): HA 4.810 4.810 4.252 0.558 RESID 75 (V): C 176.010 176.010 177.234 -1.224 RESID 75 (V): CA 59.100 59.100 62.562 -3.462 RESID 75 (V): CB 33.220 33.220 32.545 0.675 RESID 75 (V): H 6.660 6.660 7.658 -0.998 RESID 76 (D): N 119.590 119.590 124.521 -4.931 RESID 76 (D): HA 4.490 4.490 4.653 -0.163 RESID 76 (D): C 175.060 175.060 175.960 -0.900 RESID 76 (D): CA 55.110 55.110 57.123 -2.013 RESID 76 (D): CB 41.300 41.300 41.137 0.163 RESID 76 (D): H 8.770 8.770 9.039 -0.269 RESID 77 (H): N 113.300 113.300 112.035 1.265 RESID 77 (H): HA 5.090 5.090 4.686 0.404 RESID 77 (H): C 171.370 171.370 173.858 -2.488 RESID 77 (H): CA 55.590 55.590 54.523 1.067 RESID 77 (H): CB 30.190 30.190 32.609 -2.419 RESID 77 (H): H 7.650 7.650 7.670 -0.020 RESID 78 (G): N 101.350 101.350 105.345 -3.995 RESID 78 (G): C 172.110 172.110 172.419 -0.309 RESID 78 (G): CA 45.810 45.810 45.821 -0.011 RESID 78 (G): H 8.450 8.450 8.738 -0.288 RESID 79 (T): N 120.230 120.230 117.038 3.192 RESID 79 (T): HA 5.110 5.110 4.877 0.233 RESID 79 (T): C 172.920 172.920 173.763 -0.843 RESID 79 (T): CA 61.480 61.480 62.124 -0.644 RESID 79 (T): CB 72.130 72.130 70.709 1.421 RESID 79 (T): H 8.080 8.080 8.490 -0.410 RESID 80 (I): N 119.620 119.620 120.554 -0.934 RESID 80 (I): HA 5.140 5.140 4.913 0.227 RESID 80 (I): C 174.340 174.340 174.000 0.340 RESID 80 (I): CA 59.350 59.350 59.545 -0.195 RESID 80 (I): CB 39.550 39.550 40.275 -0.725 RESID 80 (I): H 8.970 8.970 8.758 0.212 RESID 81 (E): N 119.960 119.960 125.697 -5.737 RESID 81 (E): HA 5.000 5.000 5.094 -0.094 RESID 81 (E): C 176.130 176.130 174.592 1.538 RESID 81 (E): CA 54.560 54.560 54.797 -0.237 RESID 81 (E): CB 33.390 33.390 34.598 -1.208 RESID 81 (E): H 8.350 8.350 8.274 0.076 RESID 82 (C): N 123.110 123.110 124.490 -1.380 RESID 82 (C): HA 4.930 4.930 5.099 -0.169 RESID 82 (C): C 174.430 174.430 175.098 -0.668 RESID 82 (C): CA 54.240 54.240 58.796 -4.556 RESID 82 (C): CB 43.720 43.720 26.343 17.377 RESID 82 (C): H 8.220 8.220 8.368 -0.148 RESID 83 (L): N 131.660 131.660 126.549 5.111 RESID 83 (L): HA 4.530 4.530 4.731 -0.201 RESID 83 (L): CA 53.900 53.900 52.784 1.116 RESID 83 (L): CB 40.200 40.200 42.251 -2.051 RESID 83 (L): H 8.910 8.910 8.002 0.908 RESID 84 (P): HA 4.370 4.370 4.259 0.111 RESID 84 (P): CA 63.190 63.190 65.159 -1.970 RESID 84 (P): CB 31.930 31.930 31.899 0.031 RESID 85 (S): N 117.620 117.620 112.483 5.137 RESID 85 (S): HA 3.870 3.870 4.342 -0.472 RESID 85 (S): C 174.350 174.350 174.688 -0.338 RESID 85 (S): CA 58.970 58.970 58.581 0.389 RESID 85 (S): CB 63.820 63.820 63.152 0.668 RESID 85 (S): H 7.660 7.660 8.100 -0.440 RESID 86 (D): N 117.590 117.590 118.995 -1.405 RESID 86 (D): HA 4.140 4.140 4.319 -0.179 RESID 86 (D): C 174.480 174.480 174.156 0.324 RESID 86 (D): CA 54.980 54.980 55.734 -0.754 RESID 86 (D): CB 37.850 37.850 38.701 -0.851 RESID 86 (D): H 8.490 8.490 8.448 0.042 RESID 87 (N): N 117.160 117.160 113.709 3.451 RESID 87 (N): HA 4.530 4.530 5.111 -0.581 RESID 87 (N): CA 52.480 52.480 51.686 0.794 RESID 87 (N): CB 40.040 40.040 41.413 -1.373 RESID 87 (N): H 7.260 7.260 7.619 -0.359 RESID 88 (A): HA 4.730 4.730 4.714 0.016 RESID 88 (A): C 174.620 174.620 176.161 -1.541 RESID 88 (A): CA 51.230 51.230 50.791 0.439 RESID 88 (A): CB 20.540 20.540 20.161 0.379 RESID 89 (V): N 116.580 116.580 119.011 -2.431 RESID 89 (V): HA 5.100 5.100 5.012 0.088 RESID 89 (V): C 172.750 172.750 173.498 -0.748 RESID 89 (V): CA 58.980 58.980 59.503 -0.523 RESID 89 (V): CB 36.220 36.220 35.390 0.830 RESID 89 (V): H 8.740 8.740 8.235 0.505 RESID 90 (F): N 120.300 120.300 123.292 -2.992 RESID 90 (F): HA 5.150 5.150 5.109 0.041 RESID 90 (F): C 172.910 172.910 173.681 -0.771 RESID 90 (F): CA 55.800 55.800 55.434 0.366 RESID 90 (F): CB 43.650 43.650 42.618 1.032 RESID 90 (F): H 8.950 8.950 8.996 -0.046 RESID 91 (V): N 129.020 129.020 127.481 1.539 RESID 91 (V): HA 4.460 4.460 4.647 -0.187 RESID 91 (V): C 175.910 175.910 173.979 1.931 RESID 91 (V): CA 60.780 60.780 60.541 0.239 RESID 91 (V): CB 32.020 32.020 34.033 -2.013 RESID 91 (V): H 9.090 9.090 8.614 0.476 RESID 92 (A): N 129.760 129.760 129.834 -0.074 RESID 92 (A): HA 4.500 4.500 4.733 -0.233 RESID 92 (A): CA 50.850 50.850 48.784 2.066 RESID 92 (A): CB 18.050 18.050 19.528 -1.478 RESID 92 (A): H 8.680 8.680 8.406 0.274 RESID 93 (P): HA 4.160 4.160 4.062 0.098 RESID 93 (P): CA 65.400 65.400 65.180 0.220 RESID 93 (P): CB 31.940 31.940 31.275 0.665 RESID 94 (D): N 113.220 113.220 116.034 -2.814 RESID 94 (D): HA 4.420 4.420 4.460 -0.040 RESID 94 (D): C 176.980 176.980 177.618 -0.638 RESID 94 (D): CA 53.530 53.530 53.895 -0.365 RESID 94 (D): CB 39.580 39.580 39.757 -0.177 RESID 94 (D): H 7.890 7.890 7.971 -0.081 RESID 95 (G): N 109.120 109.120 108.684 0.436 RESID 95 (G): C 174.440 174.440 174.253 0.187 RESID 95 (G): CA 44.560 44.560 45.140 -0.580 RESID 95 (G): H 8.500 8.500 8.155 0.345 RESID 96 (T): N 120.350 120.350 118.402 1.948 RESID 96 (T): HA 3.780 3.780 4.342 -0.562 RESID 96 (T): C 172.590 172.590 173.236 -0.646 RESID 96 (T): CA 64.660 64.660 61.912 2.748 RESID 96 (T): CB 68.330 68.330 70.135 -1.805 RESID 96 (T): H 8.100 8.100 8.420 -0.320 RESID 97 (T): N 122.660 122.660 121.232 1.428 RESID 97 (T): HA 4.590 4.590 4.785 -0.195 RESID 97 (T): C 173.000 173.000 173.631 -0.631 RESID 97 (T): CA 62.700 62.700 62.114 0.586 RESID 97 (T): CB 68.840 68.840 69.671 -0.831 RESID 97 (T): H 7.850 7.850 8.435 -0.585 RESID 98 (Y): N 122.890 122.890 125.638 -2.748 RESID 98 (Y): HA 4.940 4.940 5.254 -0.314 RESID 98 (Y): C 178.970 178.970 174.833 4.137 RESID 98 (Y): CA 56.510 56.510 56.043 0.467 RESID 98 (Y): CB 42.950 42.950 41.927 1.023 RESID 98 (Y): H 9.460 9.460 9.271 0.189 RESID 99 (A): N 121.760 121.760 123.784 -2.024 RESID 99 (A): HA 4.110 4.110 4.635 -0.525 RESID 99 (A): C 178.010 178.010 176.395 1.615 RESID 99 (A): CA 52.270 52.270 51.176 1.094 RESID 99 (A): CB 22.050 22.050 19.640 2.410 RESID 99 (A): H 9.110 9.110 8.890 0.220 RESID 100 (L): N 119.330 119.330 124.387 -5.057 RESID 100 (L): HA 4.470 4.470 4.250 0.220 RESID 100 (L): C 174.720 174.720 177.218 -2.498 RESID 100 (L): CA 54.140 54.140 56.855 -2.715 RESID 100 (L): CB 44.630 44.630 42.637 1.993 RESID 100 (L): H 8.950 8.950 8.417 0.533 RESID 101 (N): N 112.600 112.600 115.728 -3.128 RESID 101 (N): HA 4.920 4.920 4.914 0.006 RESID 101 (N): CA 49.930 49.930 51.456 -1.526 RESID 101 (N): CB 40.600 40.600 39.634 0.966 RESID 101 (N): H 7.550 7.550 7.743 -0.193 RESID 102 (D): HA 4.190 4.190 4.341 -0.151 RESID 102 (D): C 178.770 178.770 178.516 0.254 RESID 102 (D): CA 56.880 56.880 58.056 -1.176 RESID 102 (D): CB 39.980 39.980 40.524 -0.544 RESID 103 (R): N 119.370 119.370 119.721 -0.351 RESID 103 (R): HA 3.830 3.830 4.055 -0.225 RESID 103 (R): C 178.550 178.550 178.420 0.130 RESID 103 (R): CA 59.380 59.380 58.837 0.543 RESID 103 (R): CB 29.500 29.500 29.975 -0.475 RESID 103 (R): H 7.970 7.970 8.245 -0.275 RESID 104 (A): N 120.110 120.110 121.718 -1.608 RESID 104 (A): HA 4.210 4.210 4.076 0.134 RESID 104 (A): C 179.510 179.510 179.566 -0.056 RESID 104 (A): CA 54.750 54.750 55.309 -0.559 RESID 104 (A): CB 19.670 19.670 18.289 1.381 RESID 104 (A): H 7.610 7.610 8.541 -0.931 RESID 105 (E): N 120.460 120.460 118.501 1.959 RESID 105 (E): HA 4.710 4.710 4.165 0.545 RESID 105 (E): C 181.710 181.710 179.778 1.932 RESID 105 (E): CA 58.680 58.680 58.536 0.144 RESID 105 (E): CB 29.490 29.490 29.332 0.158 RESID 105 (E): H 7.750 7.750 7.832 -0.082 RESID 106 (K): N 121.980 121.980 120.698 1.282 RESID 106 (K): HA 4.020 4.020 4.108 -0.088 RESID 106 (K): C 177.890 177.890 178.280 -0.390 RESID 106 (K): CA 58.470 58.470 58.355 0.115 RESID 106 (K): CB 31.730 31.730 32.177 -0.447 RESID 106 (K): H 8.380 8.380 8.009 0.371 RESID 107 (A): N 119.850 119.850 118.895 0.955 RESID 107 (A): HA 4.260 4.260 4.314 -0.054 RESID 107 (A): C 177.210 177.210 177.779 -0.569 RESID 107 (A): CA 52.270 52.270 52.199 0.071 RESID 107 (A): CB 18.740 18.740 18.986 -0.246 RESID 107 (A): H 7.400 7.400 7.613 -0.213 RESID 108 (G): N 104.560 104.560 105.766 -1.206 RESID 108 (G): C 174.300 174.300 174.447 -0.147 RESID 108 (G): CA 44.610 44.610 45.015 -0.405 RESID 108 (G): H 7.560 7.560 7.817 -0.257 RESID 109 (H): N 122.550 122.550 120.630 1.920 RESID 109 (H): HA 4.770 4.770 4.938 -0.168 RESID 109 (H): CA 54.580 54.580 54.628 -0.048 RESID 109 (H): CB 29.590 29.590 30.956 -1.366 RESID 109 (H): H 7.590 7.590 7.704 -0.114 RESID 111 (P): HA 4.560 4.560 4.923 -0.363 RESID 111 (P): CA 62.730 62.730 62.206 0.524 RESID 111 (P): CB 32.800 32.800 33.259 -0.459 RESID 112 (I): N 119.770 119.770 119.262 0.508 RESID 112 (I): HA 3.860 3.860 3.496 0.364 RESID 112 (I): C 172.800 172.800 177.576 -4.776 RESID 112 (I): CA 61.190 61.190 63.616 -2.426 RESID 112 (I): CB 40.440 40.440 37.504 2.936 RESID 112 (I): H 7.890 7.890 8.278 -0.388 RESID 113 (T): N 113.610 113.610 115.948 -2.338 RESID 113 (T): HA 3.010 3.010 4.003 -0.993 RESID 113 (T): CA 66.860 66.860 68.061 -1.201 RESID 113 (T): CB 66.920 66.920 67.257 -0.337 RESID 113 (T): H 7.070 7.070 8.552 -1.482 RESID 114 (P): HA 4.340 4.340 4.394 -0.054 RESID 114 (P): CA 66.080 66.080 64.897 1.183 RESID 114 (P): CB 32.080 32.080 31.563 0.517 RESID 115 (I): N 134.770 134.770 110.428 24.342 RESID 115 (I): HA 4.610 4.610 4.371 0.239 RESID 115 (I): C 174.800 174.800 174.968 -0.168 RESID 115 (I): CA 60.000 60.000 59.985 0.015 RESID 115 (I): CB 37.860 37.860 37.451 0.409 RESID 115 (I): H 7.510 7.510 7.642 -0.132 RESID 116 (R): N 120.890 120.890 121.366 -0.476 RESID 116 (R): HA 3.970 3.970 4.109 -0.139 RESID 116 (R): C 174.910 174.910 176.113 -1.203 RESID 116 (R): CA 57.780 57.780 55.987 1.793 RESID 116 (R): CB 31.870 31.870 30.835 1.035 RESID 116 (R): H 7.280 7.280 7.515 -0.235 RESID 117 (A): N 125.400 125.400 125.740 -0.340 RESID 117 (A): HA 4.230 4.230 4.269 -0.039 RESID 117 (A): C 176.290 176.290 176.269 0.021 RESID 117 (A): CA 50.780 50.780 51.153 -0.373 RESID 117 (A): CB 20.290 20.290 20.620 -0.330 RESID 117 (A): H 8.150 8.150 8.358 -0.208 RESID 118 (K): N 119.890 119.890 122.230 -2.340 RESID 118 (K): HA 4.590 4.590 3.850 0.740 RESID 118 (K): C 177.400 177.400 176.228 1.172 RESID 118 (K): CA 55.670 55.670 55.946 -0.276 RESID 118 (K): CB 34.510 34.510 33.289 1.221 RESID 118 (K): H 8.360 8.360 8.315 0.045 RESID 119 (G): N 108.630 108.630 112.348 -3.718 RESID 119 (G): CA 43.610 43.610 44.162 -0.552 RESID 119 (G): H 8.320 8.320 8.286 0.034 RESID 124 (Y): HA 4.900 4.900 4.851 0.049 RESID 124 (Y): C 177.430 177.430 176.152 1.278 RESID 124 (Y): CA 57.970 57.970 57.419 0.551 RESID 124 (Y): CB 38.650 38.650 40.734 -2.084 RESID 125 (I): N 123.670 123.670 123.424 0.246 RESID 125 (I): HA 3.840 3.840 4.088 -0.248 RESID 125 (I): CA 61.730 61.730 61.770 -0.040 RESID 125 (I): CB 38.510 38.510 38.321 0.189 RESID 125 (I): H 8.340 8.340 7.997 0.343 RESID 126 (S): HA 4.070 4.070 4.354 -0.284 RESID 126 (S): C 176.290 176.290 174.965 1.325 RESID 126 (S): CA 59.190 59.190 59.121 0.069 RESID 126 (S): CB 63.200 63.200 63.689 -0.489 RESID 127 (L): N 127.030 127.030 124.276 2.754 RESID 127 (L): HA 3.940 3.940 4.360 -0.420 RESID 127 (L): C 176.660 176.660 178.141 -1.481 RESID 127 (L): CA 55.110 55.110 54.567 0.543 RESID 127 (L): CB 42.930 42.930 41.566 1.364 RESID 127 (L): H 8.790 8.790 8.347 0.443 RESID 128 (G): N 106.600 106.600 108.989 -2.389 RESID 128 (G): CA 48.530 48.530 47.639 0.891 RESID 128 (G): H 8.450 8.450 8.291 0.159 RESID 129 (A): HA 4.230 4.230 4.043 0.187 RESID 129 (A): C 180.410 180.410 179.230 1.180 RESID 129 (A): CA 54.920 54.920 54.602 0.318 RESID 129 (A): CB 19.130 19.130 18.299 0.831 RESID 130 (L): N 122.550 122.550 120.539 2.011 RESID 130 (L): HA 3.920 3.920 4.031 -0.111 RESID 130 (L): C 179.020 179.020 178.477 0.543 RESID 130 (L): CA 57.630 57.630 57.418 0.212 RESID 130 (L): CB 42.140 42.140 41.620 0.520 RESID 130 (L): H 8.040 8.040 7.436 0.604 RESID 131 (L): N 121.910 121.910 119.448 2.462 RESID 131 (L): HA 3.920 3.920 3.867 0.053 RESID 131 (L): C 177.910 177.910 178.447 -0.537 RESID 131 (L): CA 58.570 58.570 58.124 0.446 RESID 131 (L): CB 40.720 40.720 41.528 -0.808 RESID 131 (L): H 9.060 9.060 7.891 1.169 RESID 132 (S): N 115.530 115.530 114.942 0.588 RESID 132 (S): HA 3.970 3.970 4.075 -0.105 RESID 132 (S): C 177.140 177.140 176.651 0.489 RESID 132 (S): CA 62.340 62.340 62.117 0.223 RESID 132 (S): CB 62.370 62.370 62.840 -0.470 RESID 132 (S): H 8.730 8.730 8.118 0.612 RESID 133 (T): N 116.960 116.960 118.689 -1.729 RESID 133 (T): HA 3.860 3.860 4.024 -0.164 RESID 133 (T): C 175.670 175.670 176.573 -0.903 RESID 133 (T): CA 66.930 66.930 67.003 -0.073 RESID 133 (T): CB 68.880 68.880 68.390 0.490 RESID 133 (T): H 7.750 7.750 7.776 -0.026 RESID 134 (T): N 118.830 118.830 119.502 -0.672 RESID 134 (T): HA 3.780 3.780 3.998 -0.218 RESID 134 (T): C 176.750 176.750 176.471 0.279 RESID 134 (T): CA 67.650 67.650 67.357 0.293 RESID 134 (T): CB 67.560 67.560 68.721 -1.161 RESID 134 (T): H 7.570 7.570 7.751 -0.181 RESID 135 (L): N 121.420 121.420 121.622 -0.202 RESID 135 (L): HA 4.490 4.490 3.964 0.526 RESID 135 (L): C 180.050 180.050 178.546 1.504 RESID 135 (L): CA 57.010 57.010 58.064 -1.054 RESID 135 (L): CB 40.610 40.610 41.566 -0.956 RESID 135 (L): H 8.650 8.650 8.075 0.575 RESID 136 (N): N 117.010 117.010 117.001 0.009 RESID 136 (N): HA 4.540 4.540 4.424 0.116 RESID 136 (N): C 175.980 175.980 177.824 -1.844 RESID 136 (N): CA 54.770 54.770 55.722 -0.952 RESID 136 (N): CB 38.440 38.440 38.293 0.147 RESID 136 (N): H 7.360 7.360 7.811 -0.451 RESID 137 (L): N 116.940 116.940 120.716 -3.776 RESID 137 (L): HA 4.160 4.160 3.984 0.176 RESID 137 (L): CA 55.430 55.430 57.797 -2.367 RESID 137 (L): CB 41.570 41.570 41.545 0.025 RESID 137 (L): H 7.810 7.810 7.613 0.197 RESID 138 (C): N 115.430 115.430 114.452 0.978 RESID 138 (C): HA 4.410 4.410 4.206 0.204 RESID 138 (C): CA 55.480 55.480 60.917 -5.437 RESID 138 (C): CB 41.200 41.200 26.312 14.888 RESID 138 (C): H 7.450 7.450 7.856 -0.406 RESID 139 (G): C 178.800 178.800 174.312 4.488 RESID 139 (G): CA 45.500 45.500 45.225 0.275 RESID 140 (K): N 119.830 119.830 121.640 -1.810 RESID 140 (K): HA 4.320 4.320 4.178 0.142 RESID 140 (K): C 175.820 175.820 177.251 -1.431 RESID 140 (K): CA 55.680 55.680 57.019 -1.339 RESID 140 (K): CB 32.800 32.800 32.563 0.237 RESID 140 (K): H 7.760 7.760 7.551 0.209 N HA C CA CB H RESID 28 (D): -1.558 ----- 0.330 0.813 -2.158 -0.010 RESID 29 (L): 1.894 ----- 0.146 0.161 -0.342 -0.255 RESID 30 (G): -0.520 ----- ----- 0.262 ----- 0.077 RESID 44 (P): ----- ----- ----- 0.507 -0.346 ----- RESID 45 (A): -1.268 ----- ----- 0.092 ----- 0.243 RESID 49 (P): ----- -0.039 ----- 0.329 -0.482 ----- RESID 50 (V): 1.969 -0.051 ----- -0.028 0.372 -0.201 RESID 51 (P): ----- 0.076 ----- -0.473 0.054 ----- RESID 52 (L): -0.060 0.224 ----- -0.858 0.339 0.202 RESID 53 (P): ----- -0.060 ----- -0.434 -0.147 ----- RESID 54 (S): -0.555 0.240 ----- -0.680 -0.868 0.157 RESID 55 (P): ----- -0.017 ----- 0.109 0.448 ----- RESID 57 (S): ----- 0.110 ----- -3.039 0.609 ----- RESID 58 (N): ----- 0.626 -1.597 -0.986 0.836 ----- RESID 59 (K): -0.219 0.428 1.275 -1.224 -0.062 -0.141 RESID 60 (Q): -0.822 -0.164 0.364 0.753 -0.226 0.484 RESID 61 (D): 4.702 0.225 -0.236 0.421 -0.662 -0.044 RESID 62 (I): -4.371 0.211 -2.158 0.504 0.741 0.550 RESID 63 (S): -1.984 0.166 -0.391 0.163 1.283 0.564 RESID 64 (E): 1.230 -0.247 -0.661 -0.242 -0.508 -0.149 RESID 65 (A): -2.978 -0.100 -0.148 -0.890 0.455 -0.611 RESID 66 (N): -4.240 0.520 -2.691 -0.104 1.384 0.407 RESID 67 (L): -3.239 0.411 -0.314 -1.670 2.702 -0.569 RESID 68 (A): 5.145 -0.013 -0.487 0.181 -0.249 0.952 RESID 69 (Y): -1.519 0.227 -1.408 -2.121 -1.003 -1.250 RESID 70 (L): 0.411 0.220 -0.363 -2.442 -0.687 0.165 RESID 71 (W): 2.584 0.091 ----- -1.972 0.263 0.495 RESID 72 (P): ----- 0.311 ----- 0.487 -1.681 ----- RESID 73 (L): 0.699 0.864 -1.772 -0.823 1.547 -1.448 RESID 74 (T): -5.653 0.076 0.629 -1.508 -1.270 0.443 RESID 75 (V): -5.327 0.558 -1.224 -3.462 0.675 -0.998 RESID 76 (D): -4.931 -0.163 -0.900 -2.013 0.163 -0.269 RESID 77 (H): 1.265 0.404 -2.488 1.067 -2.419 -0.020 RESID 78 (G): -3.995 ----- -0.309 -0.011 ----- -0.288 RESID 79 (T): 3.192 0.233 -0.843 -0.644 1.421 -0.410 RESID 80 (I): -0.934 0.227 0.340 -0.195 -0.725 0.212 RESID 81 (E): -5.737 -0.094 1.538 -0.237 -1.208 0.076 RESID 82 (C): -1.380 -0.169 -0.668 -4.556 17.377 -0.148 RESID 83 (L): 5.111 -0.201 ----- 1.116 -2.051 0.908 RESID 84 (P): ----- 0.111 ----- -1.970 0.031 ----- RESID 85 (S): 5.137 -0.472 -0.338 0.389 0.668 -0.440 RESID 86 (D): -1.405 -0.179 0.324 -0.754 -0.851 0.042 RESID 87 (N): 3.451 -0.581 ----- 0.794 -1.373 -0.359 RESID 88 (A): ----- 0.016 -1.541 0.439 0.379 ----- RESID 89 (V): -2.431 0.088 -0.748 -0.523 0.830 0.505 RESID 90 (F): -2.992 0.041 -0.771 0.366 1.032 -0.046 RESID 91 (V): 1.539 -0.187 1.931 0.239 -2.013 0.476 RESID 92 (A): -0.074 -0.233 ----- 2.066 -1.478 0.274 RESID 93 (P): ----- 0.098 ----- 0.220 0.665 ----- RESID 94 (D): -2.814 -0.040 -0.638 -0.365 -0.177 -0.081 RESID 95 (G): 0.436 ----- 0.187 -0.580 ----- 0.345 RESID 96 (T): 1.948 -0.562 -0.646 2.748 -1.805 -0.320 RESID 97 (T): 1.428 -0.195 -0.631 0.586 -0.831 -0.585 RESID 98 (Y): -2.748 -0.314 4.137 0.467 1.023 0.189 RESID 99 (A): -2.024 -0.525 1.615 1.094 2.410 0.220 RESID 100 (L): -5.057 0.220 -2.498 -2.715 1.993 0.533 RESID 101 (N): -3.128 0.006 ----- -1.526 0.966 -0.193 RESID 102 (D): ----- -0.151 0.254 -1.176 -0.544 ----- RESID 103 (R): -0.351 -0.225 0.130 0.543 -0.475 -0.275 RESID 104 (A): -1.608 0.134 -0.056 -0.559 1.381 -0.931 RESID 105 (E): 1.959 0.545 1.932 0.144 0.158 -0.082 RESID 106 (K): 1.282 -0.088 -0.390 0.115 -0.447 0.371 RESID 107 (A): 0.955 -0.054 -0.569 0.071 -0.246 -0.213 RESID 108 (G): -1.206 ----- -0.147 -0.405 ----- -0.257 RESID 109 (H): 1.920 -0.168 ----- -0.048 -1.366 -0.114 RESID 111 (P): ----- -0.363 ----- 0.524 -0.459 ----- RESID 112 (I): 0.508 0.364 -4.776 -2.426 2.936 -0.388 RESID 113 (T): -2.338 -0.993 ----- -1.201 -0.337 -1.482 RESID 114 (P): ----- -0.054 ----- 1.183 0.517 ----- RESID 115 (I): 24.342 0.239 -0.168 0.015 0.409 -0.132 RESID 116 (R): -0.476 -0.139 -1.203 1.793 1.035 -0.235 RESID 117 (A): -0.340 -0.039 0.021 -0.373 -0.330 -0.208 RESID 118 (K): -2.340 0.740 1.172 -0.276 1.221 0.045 RESID 119 (G): -3.718 ----- ----- -0.552 ----- 0.034 RESID 124 (Y): ----- 0.049 1.278 0.551 -2.084 ----- RESID 125 (I): 0.246 -0.248 ----- -0.040 0.189 0.343 RESID 126 (S): ----- -0.284 1.325 0.069 -0.489 ----- RESID 127 (L): 2.754 -0.420 -1.481 0.543 1.364 0.443 RESID 128 (G): -2.389 ----- ----- 0.891 ----- 0.159 RESID 129 (A): ----- 0.187 1.180 0.318 0.831 ----- RESID 130 (L): 2.011 -0.111 0.543 0.212 0.520 0.604 RESID 131 (L): 2.462 0.053 -0.537 0.446 -0.808 1.169 RESID 132 (S): 0.588 -0.105 0.489 0.223 -0.470 0.612 RESID 133 (T): -1.729 -0.164 -0.903 -0.073 0.490 -0.026 RESID 134 (T): -0.672 -0.218 0.279 0.293 -1.161 -0.181 RESID 135 (L): -0.202 0.526 1.504 -1.054 -0.956 0.575 RESID 136 (N): 0.009 0.116 -1.844 -0.952 0.147 -0.451 RESID 137 (L): -3.776 0.176 ----- -2.367 0.025 0.197 RESID 138 (C): 0.978 0.204 ----- -5.437 14.888 -0.406 RESID 139 (G): ----- ----- 4.488 0.275 ----- ----- RESID 140 (K): -1.810 0.142 -1.431 -1.339 0.237 0.209 DATA CS_STAT_INFO N RMS: 3.888 ppm Count: 73 Average Difference: 0.202 +/- 3.910 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 90 Average Difference: -0.033 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 63 Average Difference: 0.199 +/- 1.470 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 92 Average Difference: 0.354 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 2.720 ppm Count: 84 Average Difference: -0.369 +/- 2.711 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 73 Average Difference: 0.013 +/- 0.500 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.214 0.016 RESID 27 (P): CB 32.050 32.050 32.105 -0.055 RESID 28 (D): N 120.030 120.030 120.378 -0.348 RESID 28 (D): C 176.130 176.130 176.142 -0.012 RESID 28 (D): CA 54.170 54.170 53.445 0.725 RESID 28 (D): CB 40.860 40.860 40.914 -0.055 RESID 28 (D): H 8.260 8.260 8.291 -0.031 RESID 29 (L): N 123.030 123.030 119.588 3.442 RESID 29 (L): C 177.870 177.870 177.446 0.424 RESID 29 (L): CA 55.160 55.160 54.348 0.812 RESID 29 (L): CB 42.270 42.270 42.876 -0.606 RESID 29 (L): H 8.120 8.120 8.131 -0.011 RESID 30 (G): N 109.350 109.350 112.848 -3.498 RESID 30 (G): CA 45.340 45.340 45.376 -0.035 RESID 30 (G): H 8.410 8.410 8.512 -0.102 RESID 44 (P): CA 63.590 63.590 63.737 -0.147 RESID 44 (P): CB 31.990 31.990 32.026 -0.037 RESID 45 (A): N 122.140 122.140 125.505 -3.365 RESID 45 (A): CA 52.670 52.670 51.212 1.458 RESID 45 (A): H 8.350 8.350 7.912 0.438 RESID 49 (P): HA 4.300 4.300 4.281 0.019 RESID 49 (P): CA 62.950 62.950 63.306 -0.356 RESID 49 (P): CB 31.990 31.990 32.115 -0.125 RESID 50 (V): N 124.190 124.190 125.216 -1.026 RESID 50 (V): HA 4.320 4.320 4.244 0.076 RESID 50 (V): CA 59.850 59.850 59.857 -0.007 RESID 50 (V): CB 32.480 32.480 32.423 0.057 RESID 50 (V): H 8.070 8.070 8.057 0.013 RESID 51 (P): HA 4.350 4.350 4.299 0.051 RESID 51 (P): CA 62.930 62.930 63.153 -0.223 RESID 51 (P): CB 31.980 31.980 32.191 -0.211 RESID 52 (L): N 124.500 124.500 121.295 3.205 RESID 52 (L): HA 4.490 4.490 4.293 0.197 RESID 52 (L): CA 52.890 52.890 53.768 -0.878 RESID 52 (L): CB 42.190 42.190 41.969 0.221 RESID 52 (L): H 8.360 8.360 8.247 0.113 RESID 53 (P): HA 4.410 4.410 4.640 -0.230 RESID 53 (P): CA 62.330 62.330 62.243 0.087 RESID 53 (P): CB 31.990 31.990 32.377 -0.386 RESID 54 (S): N 117.380 117.380 116.854 0.526 RESID 54 (S): HA 4.600 4.600 4.478 0.122 RESID 54 (S): CA 56.710 56.710 57.113 -0.403 RESID 54 (S): CB 62.500 62.500 63.017 -0.517 RESID 54 (S): H 8.400 8.400 8.321 0.079 RESID 55 (P): HA 4.550 4.550 4.619 -0.069 RESID 55 (P): CA 62.540 62.540 62.485 0.055 RESID 55 (P): CB 32.620 32.620 32.236 0.384 RESID 57 (S): HA 4.420 4.420 4.241 0.179 RESID 57 (S): CA 57.580 57.580 60.451 -2.871 RESID 57 (S): CB 63.780 63.780 63.119 0.661 RESID 58 (N): HA 4.990 4.990 4.229 0.761 RESID 58 (N): C 172.230 172.230 173.753 -1.523 RESID 58 (N): CA 53.670 53.670 54.819 -1.149 RESID 58 (N): CB 37.850 37.850 37.169 0.681 RESID 59 (K): N 117.660 117.660 119.161 -1.501 RESID 59 (K): HA 5.360 5.360 5.040 0.320 RESID 59 (K): C 175.120 175.120 173.926 1.194 RESID 59 (K): CA 54.860 54.860 55.866 -1.006 RESID 59 (K): CB 36.450 36.450 36.173 0.277 RESID 59 (K): H 7.640 7.640 7.687 -0.047 RESID 60 (Q): N 120.680 120.680 121.915 -1.235 RESID 60 (Q): HA 4.490 4.490 4.640 -0.150 RESID 60 (Q): C 173.640 173.640 173.280 0.360 RESID 60 (Q): CA 55.480 55.480 54.821 0.659 RESID 60 (Q): CB 33.990 33.990 34.106 -0.116 RESID 60 (Q): H 8.930 8.930 8.267 0.663 RESID 61 (D): N 126.170 126.170 121.871 4.299 RESID 61 (D): HA 5.050 5.050 4.837 0.213 RESID 61 (D): C 175.000 175.000 175.180 -0.180 RESID 61 (D): CA 54.880 54.880 54.167 0.713 RESID 61 (D): CB 40.770 40.770 41.531 -0.761 RESID 61 (D): H 8.540 8.540 8.560 -0.020 RESID 62 (I): N 121.100 121.100 125.399 -4.299 RESID 62 (I): HA 4.780 4.780 4.556 0.224 RESID 62 (I): C 171.480 171.480 173.672 -2.192 RESID 62 (I): CA 60.090 60.090 59.228 0.862 RESID 62 (I): CB 43.140 43.140 42.112 1.028 RESID 62 (I): H 8.970 8.970 8.517 0.453 RESID 63 (S): N 119.430 119.430 121.527 -2.097 RESID 63 (S): HA 4.680 4.680 4.481 0.199 RESID 63 (S): C 174.030 174.030 174.561 -0.531 RESID 63 (S): CA 56.550 56.550 56.701 -0.151 RESID 63 (S): CB 67.320 67.320 66.302 1.018 RESID 63 (S): H 8.520 8.520 7.931 0.589 RESID 64 (E): N 121.250 121.250 120.309 0.941 RESID 64 (E): HA 2.770 2.770 2.954 -0.184 RESID 64 (E): C 177.190 177.190 177.909 -0.719 RESID 64 (E): CA 58.590 58.590 59.017 -0.427 RESID 64 (E): CB 28.140 28.140 28.603 -0.463 RESID 64 (E): H 7.400 7.400 7.664 -0.264 RESID 65 (A): N 119.250 119.250 121.745 -2.495 RESID 65 (A): HA 3.860 3.860 3.817 0.043 RESID 65 (A): C 179.630 179.630 179.496 0.134 RESID 65 (A): CA 53.810 53.810 54.940 -1.130 RESID 65 (A): CB 18.400 18.400 18.235 0.165 RESID 65 (A): H 7.700 7.700 8.248 -0.548 RESID 66 (N): N 112.360 112.360 116.087 -3.727 RESID 66 (N): HA 5.030 5.030 4.429 0.601 RESID 66 (N): C 174.580 174.580 177.040 -2.460 RESID 66 (N): CA 55.550 55.550 55.634 -0.084 RESID 66 (N): CB 39.930 39.930 38.523 1.407 RESID 66 (N): H 7.960 7.960 7.455 0.505 RESID 67 (L): N 115.390 115.390 118.473 -3.083 RESID 67 (L): HA 4.650 4.650 4.252 0.398 RESID 67 (L): C 176.500 176.500 176.739 -0.239 RESID 67 (L): CA 54.350 54.350 56.117 -1.767 RESID 67 (L): CB 44.670 44.670 42.307 2.363 RESID 67 (L): H 7.050 7.050 7.487 -0.437 RESID 68 (A): N 125.680 125.680 120.320 5.360 RESID 68 (A): HA 3.890 3.890 3.787 0.103 RESID 68 (A): C 177.480 177.480 178.249 -0.769 RESID 68 (A): CA 53.550 53.550 53.327 0.223 RESID 68 (A): CB 17.150 17.150 17.245 -0.096 RESID 68 (A): H 8.880 8.880 8.008 0.872 RESID 69 (Y): N 119.780 119.780 120.086 -0.306 RESID 69 (Y): HA 4.490 4.490 4.338 0.152 RESID 69 (Y): C 175.340 175.340 177.310 -1.970 RESID 69 (Y): CA 58.640 58.640 60.688 -2.048 RESID 69 (Y): CB 37.280 37.280 38.045 -0.765 RESID 69 (Y): H 7.420 7.420 8.528 -1.108 RESID 70 (L): N 118.820 118.820 117.015 1.805 RESID 70 (L): HA 4.290 4.290 4.166 0.124 RESID 70 (L): C 176.770 176.770 177.475 -0.705 RESID 70 (L): CA 53.880 53.880 55.599 -1.719 RESID 70 (L): CB 41.300 41.300 41.773 -0.473 RESID 70 (L): H 7.690 7.690 7.473 0.217 RESID 71 (W): N 124.110 124.110 122.709 1.401 RESID 71 (W): HA 4.590 4.590 4.550 0.040 RESID 71 (W): CA 54.150 54.150 56.008 -1.858 RESID 71 (W): CB 30.210 30.210 30.462 -0.253 RESID 71 (W): H 8.130 8.130 7.706 0.424 RESID 72 (P): HA 4.580 4.580 4.393 0.187 RESID 72 (P): CA 63.590 63.590 63.187 0.403 RESID 72 (P): CB 31.060 31.060 32.763 -1.703 RESID 73 (L): N 118.760 118.760 117.798 0.962 RESID 73 (L): HA 5.400 5.400 4.600 0.800 RESID 73 (L): C 176.620 176.620 178.312 -1.692 RESID 73 (L): CA 53.050 53.050 53.676 -0.626 RESID 73 (L): CB 44.260 44.260 43.107 1.153 RESID 73 (L): H 5.190 5.190 6.622 -1.432 RESID 74 (T): N 110.120 110.120 115.622 -5.502 RESID 74 (T): HA 4.250 4.250 4.230 0.020 RESID 74 (T): C 176.080 176.080 175.493 0.587 RESID 74 (T): CA 62.690 62.690 64.148 -1.458 RESID 74 (T): CB 67.930 67.930 69.223 -1.293 RESID 74 (T): H 9.010 9.010 8.655 0.355 RESID 75 (V): N 113.030 113.030 118.410 -5.380 RESID 75 (V): HA 4.810 4.810 4.238 0.572 RESID 75 (V): C 176.010 176.010 177.086 -1.076 RESID 75 (V): CA 59.100 59.100 62.078 -2.978 RESID 75 (V): CB 33.220 33.220 32.518 0.702 RESID 75 (V): H 6.660 6.660 7.643 -0.983 RESID 76 (D): N 119.590 119.590 123.528 -3.938 RESID 76 (D): HA 4.490 4.490 4.707 -0.217 RESID 76 (D): C 175.060 175.060 176.280 -1.220 RESID 76 (D): CA 55.110 55.110 57.062 -1.952 RESID 76 (D): CB 41.300 41.300 41.042 0.258 RESID 76 (D): H 8.770 8.770 9.090 -0.320 RESID 77 (H): N 113.300 113.300 112.022 1.278 RESID 77 (H): HA 5.090 5.090 4.710 0.380 RESID 77 (H): C 171.370 171.370 173.836 -2.466 RESID 77 (H): CA 55.590 55.590 54.555 1.035 RESID 77 (H): CB 30.190 30.190 32.574 -2.384 RESID 77 (H): H 7.650 7.650 7.680 -0.030 RESID 78 (G): N 101.350 101.350 105.298 -3.948 RESID 78 (G): C 172.110 172.110 172.396 -0.286 RESID 78 (G): CA 45.810 45.810 45.797 0.014 RESID 78 (G): H 8.450 8.450 8.672 -0.222 RESID 79 (T): N 120.230 120.230 116.959 3.271 RESID 79 (T): HA 5.110 5.110 4.901 0.209 RESID 79 (T): C 172.920 172.920 173.755 -0.835 RESID 79 (T): CA 61.480 61.480 62.040 -0.560 RESID 79 (T): CB 72.130 72.130 70.823 1.307 RESID 79 (T): H 8.080 8.080 8.482 -0.402 RESID 80 (I): N 119.620 119.620 120.811 -1.191 RESID 80 (I): HA 5.140 5.140 4.942 0.198 RESID 80 (I): C 174.340 174.340 174.154 0.186 RESID 80 (I): CA 59.350 59.350 59.414 -0.065 RESID 80 (I): CB 39.550 39.550 40.002 -0.452 RESID 80 (I): H 8.970 8.970 8.682 0.288 RESID 81 (E): N 119.960 119.960 124.191 -4.231 RESID 81 (E): HA 5.000 5.000 5.149 -0.149 RESID 81 (E): C 176.130 176.130 174.901 1.229 RESID 81 (E): CA 54.560 54.560 54.663 -0.103 RESID 81 (E): CB 33.390 33.390 34.679 -1.289 RESID 81 (E): H 8.350 8.350 8.320 0.030 RESID 82 (C): N 123.110 123.110 122.416 0.694 RESID 82 (C): HA 4.930 4.930 5.076 -0.146 RESID 82 (C): C 174.430 174.430 174.892 -0.462 RESID 82 (C): CA 54.240 54.240 59.115 -4.875 RESID 82 (C): CB 43.720 43.720 27.017 16.703 RESID 82 (C): H 8.220 8.220 8.459 -0.239 RESID 83 (L): N 131.660 131.660 127.515 4.145 RESID 83 (L): HA 4.530 4.530 4.736 -0.206 RESID 83 (L): CA 53.900 53.900 52.935 0.965 RESID 83 (L): CB 40.200 40.200 42.356 -2.156 RESID 83 (L): H 8.910 8.910 8.382 0.528 RESID 84 (P): HA 4.370 4.370 4.238 0.132 RESID 84 (P): CA 63.190 63.190 64.907 -1.717 RESID 84 (P): CB 31.930 31.930 31.660 0.270 RESID 85 (S): N 117.620 117.620 113.708 3.912 RESID 85 (S): HA 3.870 3.870 4.429 -0.559 RESID 85 (S): C 174.350 174.350 173.842 0.508 RESID 85 (S): CA 58.970 58.970 58.786 0.184 RESID 85 (S): CB 63.820 63.820 63.116 0.704 RESID 85 (S): H 7.660 7.660 8.076 -0.416 RESID 86 (D): N 117.590 117.590 117.658 -0.068 RESID 86 (D): HA 4.140 4.140 4.347 -0.207 RESID 86 (D): C 174.480 174.480 174.186 0.294 RESID 86 (D): CA 54.980 54.980 55.577 -0.597 RESID 86 (D): CB 37.850 37.850 38.771 -0.921 RESID 86 (D): H 8.490 8.490 8.235 0.255 RESID 87 (N): N 117.160 117.160 117.203 -0.043 RESID 87 (N): HA 4.530 4.530 5.056 -0.526 RESID 87 (N): CA 52.480 52.480 51.829 0.651 RESID 87 (N): CB 40.040 40.040 41.125 -1.085 RESID 87 (N): H 7.260 7.260 7.741 -0.481 RESID 88 (A): HA 4.730 4.730 4.918 -0.188 RESID 88 (A): C 174.620 174.620 176.241 -1.621 RESID 88 (A): CA 51.230 51.230 50.924 0.306 RESID 88 (A): CB 20.540 20.540 20.323 0.217 RESID 89 (V): N 116.580 116.580 118.770 -2.190 RESID 89 (V): HA 5.100 5.100 5.041 0.059 RESID 89 (V): C 172.750 172.750 173.565 -0.815 RESID 89 (V): CA 58.980 58.980 59.460 -0.480 RESID 89 (V): CB 36.220 36.220 35.359 0.861 RESID 89 (V): H 8.740 8.740 8.318 0.422 RESID 90 (F): N 120.300 120.300 123.703 -3.403 RESID 90 (F): HA 5.150 5.150 5.104 0.046 RESID 90 (F): C 172.910 172.910 173.684 -0.774 RESID 90 (F): CA 55.800 55.800 55.430 0.370 RESID 90 (F): CB 43.650 43.650 42.378 1.272 RESID 90 (F): H 8.950 8.950 9.105 -0.155 RESID 91 (V): N 129.020 129.020 128.674 0.346 RESID 91 (V): HA 4.460 4.460 4.630 -0.170 RESID 91 (V): C 175.910 175.910 174.071 1.839 RESID 91 (V): CA 60.780 60.780 60.677 0.103 RESID 91 (V): CB 32.020 32.020 33.848 -1.828 RESID 91 (V): H 9.090 9.090 8.690 0.400 RESID 92 (A): N 129.760 129.760 129.322 0.438 RESID 92 (A): HA 4.500 4.500 4.758 -0.258 RESID 92 (A): CA 50.850 50.850 48.610 2.240 RESID 92 (A): CB 18.050 18.050 19.412 -1.362 RESID 92 (A): H 8.680 8.680 8.482 0.198 RESID 93 (P): HA 4.160 4.160 4.062 0.098 RESID 93 (P): CA 65.400 65.400 65.210 0.190 RESID 93 (P): CB 31.940 31.940 31.283 0.657 RESID 94 (D): N 113.220 113.220 116.039 -2.819 RESID 94 (D): HA 4.420 4.420 4.462 -0.042 RESID 94 (D): C 176.980 176.980 177.612 -0.632 RESID 94 (D): CA 53.530 53.530 53.910 -0.380 RESID 94 (D): CB 39.580 39.580 39.767 -0.187 RESID 94 (D): H 7.890 7.890 7.981 -0.091 RESID 95 (G): N 109.120 109.120 109.226 -0.106 RESID 95 (G): C 174.440 174.440 174.403 0.037 RESID 95 (G): CA 44.560 44.560 45.102 -0.541 RESID 95 (G): H 8.500 8.500 8.249 0.251 RESID 96 (T): N 120.350 120.350 118.117 2.233 RESID 96 (T): HA 3.780 3.780 4.413 -0.633 RESID 96 (T): C 172.590 172.590 173.436 -0.846 RESID 96 (T): CA 64.660 64.660 61.609 3.051 RESID 96 (T): CB 68.330 68.330 70.160 -1.830 RESID 96 (T): H 8.100 8.100 8.467 -0.367 RESID 97 (T): N 122.660 122.660 120.736 1.924 RESID 97 (T): HA 4.590 4.590 4.785 -0.195 RESID 97 (T): C 173.000 173.000 173.511 -0.511 RESID 97 (T): CA 62.700 62.700 61.773 0.928 RESID 97 (T): CB 68.840 68.840 69.712 -0.872 RESID 97 (T): H 7.850 7.850 8.396 -0.546 RESID 98 (Y): N 122.890 122.890 124.823 -1.933 RESID 98 (Y): HA 4.940 4.940 5.159 -0.219 RESID 98 (Y): C 178.970 178.970 174.783 4.187 RESID 98 (Y): CA 56.510 56.510 56.145 0.365 RESID 98 (Y): CB 42.950 42.950 41.991 0.959 RESID 98 (Y): H 9.460 9.460 9.235 0.225 RESID 99 (A): N 121.760 121.760 123.795 -2.035 RESID 99 (A): HA 4.110 4.110 4.658 -0.548 RESID 99 (A): C 178.010 178.010 176.365 1.645 RESID 99 (A): CA 52.270 52.270 51.232 1.038 RESID 99 (A): CB 22.050 22.050 19.686 2.364 RESID 99 (A): H 9.110 9.110 8.828 0.282 RESID 100 (L): N 119.330 119.330 124.183 -4.853 RESID 100 (L): HA 4.470 4.470 4.254 0.216 RESID 100 (L): C 174.720 174.720 177.290 -2.570 RESID 100 (L): CA 54.140 54.140 56.711 -2.571 RESID 100 (L): CB 44.630 44.630 42.654 1.976 RESID 100 (L): H 8.950 8.950 8.393 0.557 RESID 101 (N): N 112.600 112.600 115.955 -3.355 RESID 101 (N): HA 4.920 4.920 4.842 0.078 RESID 101 (N): CA 49.930 49.930 51.700 -1.770 RESID 101 (N): CB 40.600 40.600 39.886 0.714 RESID 101 (N): H 7.550 7.550 7.595 -0.045 RESID 102 (D): HA 4.190 4.190 4.373 -0.183 RESID 102 (D): C 178.770 178.770 178.392 0.378 RESID 102 (D): CA 56.880 56.880 57.371 -0.491 RESID 102 (D): CB 39.980 39.980 40.501 -0.521 RESID 103 (R): N 119.370 119.370 120.907 -1.537 RESID 103 (R): HA 3.830 3.830 4.153 -0.323 RESID 103 (R): C 178.550 178.550 178.484 0.066 RESID 103 (R): CA 59.380 59.380 58.868 0.512 RESID 103 (R): CB 29.500 29.500 29.946 -0.446 RESID 103 (R): H 7.970 7.970 7.898 0.072 RESID 104 (A): N 120.110 120.110 122.078 -1.968 RESID 104 (A): HA 4.210 4.210 4.132 0.078 RESID 104 (A): C 179.510 179.510 179.001 0.509 RESID 104 (A): CA 54.750 54.750 55.328 -0.578 RESID 104 (A): CB 19.670 19.670 18.355 1.315 RESID 104 (A): H 7.610 7.610 8.536 -0.926 RESID 105 (E): N 120.460 120.460 119.496 0.964 RESID 105 (E): HA 4.710 4.710 4.356 0.354 RESID 105 (E): C 181.710 181.710 179.432 2.278 RESID 105 (E): CA 58.680 58.680 59.053 -0.373 RESID 105 (E): CB 29.490 29.490 29.939 -0.449 RESID 105 (E): H 7.750 7.750 7.798 -0.048 RESID 106 (K): N 121.980 121.980 118.188 3.792 RESID 106 (K): HA 4.020 4.020 4.156 -0.136 RESID 106 (K): C 177.890 177.890 178.034 -0.144 RESID 106 (K): CA 58.470 58.470 58.457 0.013 RESID 106 (K): CB 31.730 31.730 32.105 -0.375 RESID 106 (K): H 8.380 8.380 8.096 0.284 RESID 107 (A): N 119.850 119.850 121.149 -1.299 RESID 107 (A): HA 4.260 4.260 4.331 -0.071 RESID 107 (A): C 177.210 177.210 177.652 -0.442 RESID 107 (A): CA 52.270 52.270 51.892 0.378 RESID 107 (A): CB 18.740 18.740 18.530 0.210 RESID 107 (A): H 7.400 7.400 7.715 -0.315 RESID 108 (G): N 104.560 104.560 106.563 -2.003 RESID 108 (G): C 174.300 174.300 174.270 0.030 RESID 108 (G): CA 44.610 44.610 45.060 -0.450 RESID 108 (G): H 7.560 7.560 7.739 -0.179 RESID 109 (H): N 122.550 122.550 120.306 2.244 RESID 109 (H): HA 4.770 4.770 4.973 -0.203 RESID 109 (H): CA 54.580 54.580 53.693 0.887 RESID 109 (H): CB 29.590 29.590 30.394 -0.804 RESID 109 (H): H 7.590 7.590 7.757 -0.167 RESID 111 (P): HA 4.560 4.560 4.789 -0.229 RESID 111 (P): CA 62.730 62.730 62.161 0.569 RESID 111 (P): CB 32.800 32.800 33.099 -0.298 RESID 112 (I): N 119.770 119.770 119.521 0.249 RESID 112 (I): HA 3.860 3.860 3.492 0.368 RESID 112 (I): C 172.800 172.800 177.529 -4.729 RESID 112 (I): CA 61.190 61.190 63.323 -2.133 RESID 112 (I): CB 40.440 40.440 37.276 3.163 RESID 112 (I): H 7.890 7.890 8.364 -0.474 RESID 113 (T): N 113.610 113.610 116.479 -2.869 RESID 113 (T): HA 3.010 3.010 3.965 -0.955 RESID 113 (T): CA 66.860 66.860 68.078 -1.218 RESID 113 (T): CB 66.920 66.920 67.311 -0.391 RESID 113 (T): H 7.070 7.070 8.582 -1.512 RESID 114 (P): HA 4.340 4.340 4.371 -0.031 RESID 114 (P): CA 66.080 66.080 64.942 1.138 RESID 114 (P): CB 32.080 32.080 31.518 0.562 RESID 115 (I): N 134.770 134.770 110.092 24.678 RESID 115 (I): HA 4.610 4.610 4.406 0.204 RESID 115 (I): C 174.800 174.800 175.036 -0.236 RESID 115 (I): CA 60.000 60.000 60.078 -0.078 RESID 115 (I): CB 37.860 37.860 37.607 0.253 RESID 115 (I): H 7.510 7.510 7.572 -0.062 RESID 116 (R): N 120.890 120.890 121.382 -0.492 RESID 116 (R): HA 3.970 3.970 4.177 -0.207 RESID 116 (R): C 174.910 174.910 175.981 -1.071 RESID 116 (R): CA 57.780 57.780 56.062 1.718 RESID 116 (R): CB 31.870 31.870 30.925 0.945 RESID 116 (R): H 7.280 7.280 7.496 -0.216 RESID 117 (A): N 125.400 125.400 125.634 -0.234 RESID 117 (A): HA 4.230 4.230 4.369 -0.139 RESID 117 (A): C 176.290 176.290 175.847 0.443 RESID 117 (A): CA 50.780 50.780 51.128 -0.348 RESID 117 (A): CB 20.290 20.290 20.575 -0.284 RESID 117 (A): H 8.150 8.150 8.319 -0.169 RESID 118 (K): N 119.890 119.890 123.098 -3.208 RESID 118 (K): HA 4.590 4.590 3.708 0.882 RESID 118 (K): C 177.400 177.400 176.353 1.047 RESID 118 (K): CA 55.670 55.670 55.102 0.568 RESID 118 (K): CB 34.510 34.510 33.343 1.167 RESID 118 (K): H 8.360 8.360 8.316 0.044 RESID 119 (G): N 108.630 108.630 111.873 -3.243 RESID 119 (G): CA 43.610 43.610 44.092 -0.482 RESID 119 (G): H 8.320 8.320 8.073 0.247 RESID 124 (Y): HA 4.900 4.900 4.768 0.132 RESID 124 (Y): C 177.430 177.430 176.555 0.875 RESID 124 (Y): CA 57.970 57.970 57.296 0.674 RESID 124 (Y): CB 38.650 38.650 40.514 -1.863 RESID 125 (I): N 123.670 123.670 122.379 1.291 RESID 125 (I): HA 3.840 3.840 4.159 -0.319 RESID 125 (I): CA 61.730 61.730 61.706 0.024 RESID 125 (I): CB 38.510 38.510 38.353 0.157 RESID 125 (I): H 8.340 8.340 8.347 -0.007 RESID 126 (S): HA 4.070 4.070 4.360 -0.290 RESID 126 (S): C 176.290 176.290 174.905 1.385 RESID 126 (S): CA 59.190 59.190 59.314 -0.124 RESID 126 (S): CB 63.200 63.200 63.642 -0.442 RESID 127 (L): N 127.030 127.030 124.053 2.977 RESID 127 (L): HA 3.940 3.940 4.343 -0.403 RESID 127 (L): C 176.660 176.660 178.232 -1.572 RESID 127 (L): CA 55.110 55.110 54.664 0.446 RESID 127 (L): CB 42.930 42.930 41.600 1.330 RESID 127 (L): H 8.790 8.790 8.417 0.373 RESID 128 (G): N 106.600 106.600 108.948 -2.348 RESID 128 (G): CA 48.530 48.530 47.625 0.905 RESID 128 (G): H 8.450 8.450 8.317 0.133 RESID 129 (A): HA 4.230 4.230 4.079 0.151 RESID 129 (A): C 180.410 180.410 179.387 1.023 RESID 129 (A): CA 54.920 54.920 54.499 0.421 RESID 129 (A): CB 19.130 19.130 18.320 0.810 RESID 130 (L): N 122.550 122.550 120.606 1.944 RESID 130 (L): HA 3.920 3.920 4.050 -0.130 RESID 130 (L): C 179.020 179.020 178.513 0.507 RESID 130 (L): CA 57.630 57.630 57.354 0.276 RESID 130 (L): CB 42.140 42.140 41.624 0.516 RESID 130 (L): H 8.040 8.040 7.438 0.602 RESID 131 (L): N 121.910 121.910 119.502 2.408 RESID 131 (L): HA 3.920 3.920 3.916 0.004 RESID 131 (L): C 177.910 177.910 178.107 -0.197 RESID 131 (L): CA 58.570 58.570 58.228 0.342 RESID 131 (L): CB 40.720 40.720 41.525 -0.805 RESID 131 (L): H 9.060 9.060 7.906 1.154 RESID 132 (S): N 115.530 115.530 113.922 1.608 RESID 132 (S): HA 3.970 3.970 4.092 -0.122 RESID 132 (S): C 177.140 177.140 176.917 0.223 RESID 132 (S): CA 62.340 62.340 62.072 0.268 RESID 132 (S): CB 62.370 62.370 62.681 -0.311 RESID 132 (S): H 8.730 8.730 8.251 0.479 RESID 133 (T): N 116.960 116.960 119.518 -2.558 RESID 133 (T): HA 3.860 3.860 4.080 -0.220 RESID 133 (T): C 175.670 175.670 176.677 -1.007 RESID 133 (T): CA 66.930 66.930 67.069 -0.139 RESID 133 (T): CB 68.880 68.880 68.564 0.316 RESID 133 (T): H 7.750 7.750 7.854 -0.104 RESID 134 (T): N 118.830 118.830 119.483 -0.653 RESID 134 (T): HA 3.780 3.780 4.067 -0.287 RESID 134 (T): C 176.750 176.750 176.276 0.474 RESID 134 (T): CA 67.650 67.650 67.553 0.097 RESID 134 (T): CB 67.560 67.560 68.492 -0.932 RESID 134 (T): H 7.570 7.570 7.663 -0.093 RESID 135 (L): N 121.420 121.420 121.695 -0.275 RESID 135 (L): HA 4.490 4.490 3.936 0.554 RESID 135 (L): C 180.050 180.050 178.936 1.114 RESID 135 (L): CA 57.010 57.010 58.225 -1.215 RESID 135 (L): CB 40.610 40.610 41.412 -0.802 RESID 135 (L): H 8.650 8.650 8.257 0.393 RESID 136 (N): N 117.010 117.010 117.394 -0.384 RESID 136 (N): HA 4.540 4.540 4.447 0.093 RESID 136 (N): C 175.980 175.980 177.589 -1.609 RESID 136 (N): CA 54.770 54.770 56.056 -1.286 RESID 136 (N): CB 38.440 38.440 38.693 -0.253 RESID 136 (N): H 7.360 7.360 7.803 -0.443 RESID 137 (L): N 116.940 116.940 119.489 -2.549 RESID 137 (L): HA 4.160 4.160 3.972 0.188 RESID 137 (L): CA 55.430 55.430 57.703 -2.273 RESID 137 (L): CB 41.570 41.570 41.692 -0.122 RESID 137 (L): H 7.810 7.810 7.555 0.255 RESID 138 (C): N 115.430 115.430 115.870 -0.440 RESID 138 (C): HA 4.410 4.410 4.254 0.156 RESID 138 (C): CA 55.480 55.480 61.433 -5.953 RESID 138 (C): CB 41.200 41.200 26.747 14.453 RESID 138 (C): H 7.450 7.450 8.006 -0.556 RESID 139 (G): C 178.800 178.800 174.169 4.631 RESID 139 (G): CA 45.500 45.500 44.803 0.697 RESID 140 (K): N 119.830 119.830 121.818 -1.988 RESID 140 (K): HA 4.320 4.320 4.625 -0.305 RESID 140 (K): C 175.820 175.820 176.735 -0.915 RESID 140 (K): CA 55.680 55.680 55.285 0.396 RESID 140 (K): CB 32.800 32.800 33.235 -0.435 RESID 140 (K): H 7.760 7.760 7.644 0.116 N HA C CA CB H RESID 28 (D): -0.348 ----- -0.012 0.725 -0.055 -0.031 RESID 29 (L): 3.442 ----- 0.424 0.812 -0.606 -0.011 RESID 30 (G): -3.498 ----- ----- -0.035 ----- -0.102 RESID 44 (P): ----- ----- ----- -0.147 -0.037 ----- RESID 45 (A): -3.365 ----- ----- 1.458 ----- 0.438 RESID 49 (P): ----- 0.019 ----- -0.356 -0.125 ----- RESID 50 (V): -1.026 0.076 ----- -0.007 0.057 0.013 RESID 51 (P): ----- 0.051 ----- -0.223 -0.211 ----- RESID 52 (L): 3.205 0.197 ----- -0.878 0.221 0.113 RESID 53 (P): ----- -0.230 ----- 0.087 -0.386 ----- RESID 54 (S): 0.526 0.122 ----- -0.403 -0.517 0.079 RESID 55 (P): ----- -0.069 ----- 0.055 0.384 ----- RESID 57 (S): ----- 0.179 ----- -2.871 0.661 ----- RESID 58 (N): ----- 0.761 -1.523 -1.149 0.681 ----- RESID 59 (K): -1.501 0.320 1.194 -1.006 0.277 -0.047 RESID 60 (Q): -1.235 -0.150 0.360 0.659 -0.116 0.663 RESID 61 (D): 4.299 0.213 -0.180 0.713 -0.761 -0.020 RESID 62 (I): -4.299 0.224 -2.192 0.862 1.028 0.453 RESID 63 (S): -2.097 0.199 -0.531 -0.151 1.018 0.589 RESID 64 (E): 0.941 -0.184 -0.719 -0.427 -0.463 -0.264 RESID 65 (A): -2.495 0.043 0.134 -1.130 0.165 -0.548 RESID 66 (N): -3.727 0.601 -2.460 -0.084 1.407 0.505 RESID 67 (L): -3.083 0.398 -0.239 -1.767 2.363 -0.437 RESID 68 (A): 5.360 0.103 -0.769 0.223 -0.096 0.872 RESID 69 (Y): -0.306 0.152 -1.970 -2.048 -0.765 -1.108 RESID 70 (L): 1.805 0.124 -0.705 -1.719 -0.473 0.217 RESID 71 (W): 1.401 0.040 ----- -1.858 -0.253 0.424 RESID 72 (P): ----- 0.187 ----- 0.403 -1.703 ----- RESID 73 (L): 0.962 0.800 -1.692 -0.626 1.153 -1.432 RESID 74 (T): -5.502 0.020 0.587 -1.458 -1.293 0.355 RESID 75 (V): -5.380 0.572 -1.076 -2.978 0.702 -0.983 RESID 76 (D): -3.938 -0.217 -1.220 -1.952 0.258 -0.320 RESID 77 (H): 1.278 0.380 -2.466 1.035 -2.384 -0.030 RESID 78 (G): -3.948 ----- -0.286 0.014 ----- -0.222 RESID 79 (T): 3.271 0.209 -0.835 -0.560 1.307 -0.402 RESID 80 (I): -1.191 0.198 0.186 -0.065 -0.452 0.288 RESID 81 (E): -4.231 -0.149 1.229 -0.103 -1.289 0.030 RESID 82 (C): 0.694 -0.146 -0.462 -4.875 16.703 -0.239 RESID 83 (L): 4.145 -0.206 ----- 0.965 -2.156 0.528 RESID 84 (P): ----- 0.132 ----- -1.717 0.270 ----- RESID 85 (S): 3.912 -0.559 0.508 0.184 0.704 -0.416 RESID 86 (D): -0.068 -0.207 0.294 -0.597 -0.921 0.255 RESID 87 (N): -0.043 -0.526 ----- 0.651 -1.085 -0.481 RESID 88 (A): ----- -0.188 -1.621 0.306 0.217 ----- RESID 89 (V): -2.190 0.059 -0.815 -0.480 0.861 0.422 RESID 90 (F): -3.403 0.046 -0.774 0.370 1.272 -0.155 RESID 91 (V): 0.346 -0.170 1.839 0.103 -1.828 0.400 RESID 92 (A): 0.438 -0.258 ----- 2.240 -1.362 0.198 RESID 93 (P): ----- 0.098 ----- 0.190 0.657 ----- RESID 94 (D): -2.819 -0.042 -0.632 -0.380 -0.187 -0.091 RESID 95 (G): -0.106 ----- 0.037 -0.541 ----- 0.251 RESID 96 (T): 2.233 -0.633 -0.846 3.051 -1.830 -0.367 RESID 97 (T): 1.924 -0.195 -0.511 0.928 -0.872 -0.546 RESID 98 (Y): -1.933 -0.219 4.187 0.365 0.959 0.225 RESID 99 (A): -2.035 -0.548 1.645 1.038 2.364 0.282 RESID 100 (L): -4.853 0.216 -2.570 -2.571 1.976 0.557 RESID 101 (N): -3.355 0.078 ----- -1.770 0.714 -0.045 RESID 102 (D): ----- -0.183 0.378 -0.491 -0.521 ----- RESID 103 (R): -1.537 -0.323 0.066 0.512 -0.446 0.072 RESID 104 (A): -1.968 0.078 0.509 -0.578 1.315 -0.926 RESID 105 (E): 0.964 0.354 2.278 -0.373 -0.449 -0.048 RESID 106 (K): 3.792 -0.136 -0.144 0.013 -0.375 0.284 RESID 107 (A): -1.299 -0.071 -0.442 0.378 0.210 -0.315 RESID 108 (G): -2.003 ----- 0.030 -0.450 ----- -0.179 RESID 109 (H): 2.244 -0.203 ----- 0.887 -0.804 -0.167 RESID 111 (P): ----- -0.229 ----- 0.569 -0.298 ----- RESID 112 (I): 0.249 0.368 -4.729 -2.133 3.163 -0.474 RESID 113 (T): -2.869 -0.955 ----- -1.218 -0.391 -1.512 RESID 114 (P): ----- -0.031 ----- 1.138 0.562 ----- RESID 115 (I): 24.678 0.204 -0.236 -0.078 0.253 -0.062 RESID 116 (R): -0.492 -0.207 -1.071 1.718 0.945 -0.216 RESID 117 (A): -0.234 -0.139 0.443 -0.348 -0.284 -0.169 RESID 118 (K): -3.208 0.882 1.047 0.568 1.167 0.044 RESID 119 (G): -3.243 ----- ----- -0.482 ----- 0.247 RESID 124 (Y): ----- 0.132 0.875 0.674 -1.863 ----- RESID 125 (I): 1.291 -0.319 ----- 0.024 0.157 -0.007 RESID 126 (S): ----- -0.290 1.385 -0.124 -0.442 ----- RESID 127 (L): 2.977 -0.403 -1.572 0.446 1.330 0.373 RESID 128 (G): -2.348 ----- ----- 0.905 ----- 0.133 RESID 129 (A): ----- 0.151 1.023 0.421 0.810 ----- RESID 130 (L): 1.944 -0.130 0.507 0.276 0.516 0.602 RESID 131 (L): 2.408 0.004 -0.197 0.342 -0.805 1.154 RESID 132 (S): 1.608 -0.122 0.223 0.268 -0.311 0.479 RESID 133 (T): -2.558 -0.220 -1.007 -0.139 0.316 -0.104 RESID 134 (T): -0.653 -0.287 0.474 0.097 -0.932 -0.093 RESID 135 (L): -0.275 0.554 1.114 -1.215 -0.802 0.393 RESID 136 (N): -0.384 0.093 -1.609 -1.286 -0.253 -0.443 RESID 137 (L): -2.549 0.188 ----- -2.273 -0.122 0.255 RESID 138 (C): -0.440 0.156 ----- -5.953 14.453 -0.556 RESID 139 (G): ----- ----- 4.631 0.697 ----- ----- RESID 140 (K): -1.988 -0.305 -0.915 0.396 -0.435 0.116 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 73 Average Difference: 0.242 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 90 Average Difference: -0.016 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.467 ppm Count: 63 Average Difference: 0.181 +/- 1.468 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 92 Average Difference: 0.286 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 2.611 ppm Count: 84 Average Difference: -0.378 +/- 2.599 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 73 Average Difference: 0.017 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 62.382 0.848 RESID 27 (P): CB 32.050 32.050 32.578 -0.528 RESID 28 (D): N 120.030 120.030 119.700 0.330 RESID 28 (D): C 176.130 176.130 176.604 -0.474 RESID 28 (D): CA 54.170 54.170 54.391 -0.221 RESID 28 (D): CB 40.860 40.860 41.167 -0.307 RESID 28 (D): H 8.260 8.260 8.384 -0.124 RESID 29 (L): N 123.030 123.030 125.994 -2.964 RESID 29 (L): C 177.870 177.870 178.249 -0.379 RESID 29 (L): CA 55.160 55.160 54.866 0.294 RESID 29 (L): CB 42.270 42.270 42.691 -0.421 RESID 29 (L): H 8.120 8.120 8.284 -0.164 RESID 30 (G): N 109.350 109.350 109.169 0.181 RESID 30 (G): CA 45.340 45.340 45.525 -0.185 RESID 30 (G): H 8.410 8.410 8.824 -0.414 RESID 44 (P): CA 63.590 63.590 62.537 1.053 RESID 44 (P): CB 31.990 31.990 32.289 -0.299 RESID 45 (A): N 122.140 122.140 121.999 0.141 RESID 45 (A): CA 52.670 52.670 51.322 1.348 RESID 45 (A): H 8.350 8.350 8.051 0.299 RESID 49 (P): HA 4.300 4.300 4.249 0.051 RESID 49 (P): CA 62.950 62.950 62.897 0.053 RESID 49 (P): CB 31.990 31.990 32.086 -0.096 RESID 50 (V): N 124.190 124.190 125.636 -1.446 RESID 50 (V): HA 4.320 4.320 4.303 0.017 RESID 50 (V): CA 59.850 59.850 59.916 -0.066 RESID 50 (V): CB 32.480 32.480 32.277 0.203 RESID 50 (V): H 8.070 8.070 8.215 -0.145 RESID 51 (P): HA 4.350 4.350 4.279 0.071 RESID 51 (P): CA 62.930 62.930 63.242 -0.312 RESID 51 (P): CB 31.980 31.980 32.062 -0.082 RESID 52 (L): N 124.500 124.500 122.586 1.914 RESID 52 (L): HA 4.490 4.490 4.287 0.203 RESID 52 (L): CA 52.890 52.890 53.756 -0.866 RESID 52 (L): CB 42.190 42.190 41.853 0.337 RESID 52 (L): H 8.360 8.360 8.221 0.139 RESID 53 (P): HA 4.410 4.410 4.513 -0.103 RESID 53 (P): CA 62.330 62.330 62.391 -0.061 RESID 53 (P): CB 31.990 31.990 32.105 -0.115 RESID 54 (S): N 117.380 117.380 116.814 0.566 RESID 54 (S): HA 4.600 4.600 4.486 0.114 RESID 54 (S): CA 56.710 56.710 57.903 -1.193 RESID 54 (S): CB 62.500 62.500 63.315 -0.815 RESID 54 (S): H 8.400 8.400 8.299 0.101 RESID 55 (P): HA 4.550 4.550 4.533 0.017 RESID 55 (P): CA 62.540 62.540 62.410 0.130 RESID 55 (P): CB 32.620 32.620 32.135 0.485 RESID 57 (S): HA 4.420 4.420 4.252 0.168 RESID 57 (S): CA 57.580 57.580 60.127 -2.547 RESID 57 (S): CB 63.780 63.780 63.161 0.619 RESID 58 (N): HA 4.990 4.990 4.294 0.696 RESID 58 (N): C 172.230 172.230 173.806 -1.576 RESID 58 (N): CA 53.670 53.670 54.913 -1.243 RESID 58 (N): CB 37.850 37.850 37.157 0.693 RESID 59 (K): N 117.660 117.660 114.531 3.129 RESID 59 (K): HA 5.360 5.360 4.944 0.416 RESID 59 (K): C 175.120 175.120 174.069 1.051 RESID 59 (K): CA 54.860 54.860 55.569 -0.709 RESID 59 (K): CB 36.450 36.450 36.474 -0.024 RESID 59 (K): H 7.640 7.640 7.727 -0.087 RESID 60 (Q): N 120.680 120.680 118.611 2.069 RESID 60 (Q): HA 4.490 4.490 4.678 -0.188 RESID 60 (Q): C 173.640 173.640 173.417 0.223 RESID 60 (Q): CA 55.480 55.480 54.837 0.643 RESID 60 (Q): CB 33.990 33.990 34.210 -0.220 RESID 60 (Q): H 8.930 8.930 8.308 0.622 RESID 61 (D): N 126.170 126.170 121.430 4.740 RESID 61 (D): HA 5.050 5.050 4.816 0.234 RESID 61 (D): C 175.000 175.000 175.267 -0.267 RESID 61 (D): CA 54.880 54.880 54.517 0.363 RESID 61 (D): CB 40.770 40.770 41.374 -0.604 RESID 61 (D): H 8.540 8.540 8.600 -0.060 RESID 62 (I): N 121.100 121.100 125.294 -4.194 RESID 62 (I): HA 4.780 4.780 4.561 0.219 RESID 62 (I): C 171.480 171.480 173.608 -2.128 RESID 62 (I): CA 60.090 60.090 59.295 0.795 RESID 62 (I): CB 43.140 43.140 42.414 0.726 RESID 62 (I): H 8.970 8.970 8.435 0.535 RESID 63 (S): N 119.430 119.430 121.267 -1.837 RESID 63 (S): HA 4.680 4.680 4.570 0.110 RESID 63 (S): C 174.030 174.030 174.440 -0.410 RESID 63 (S): CA 56.550 56.550 56.293 0.257 RESID 63 (S): CB 67.320 67.320 65.828 1.492 RESID 63 (S): H 8.520 8.520 7.904 0.616 RESID 64 (E): N 121.250 121.250 119.730 1.520 RESID 64 (E): HA 2.770 2.770 2.959 -0.189 RESID 64 (E): C 177.190 177.190 177.842 -0.652 RESID 64 (E): CA 58.590 58.590 58.828 -0.238 RESID 64 (E): CB 28.140 28.140 28.632 -0.492 RESID 64 (E): H 7.400 7.400 7.647 -0.247 RESID 65 (A): N 119.250 119.250 122.162 -2.912 RESID 65 (A): HA 3.860 3.860 3.893 -0.033 RESID 65 (A): C 179.630 179.630 179.612 0.018 RESID 65 (A): CA 53.810 53.810 54.761 -0.951 RESID 65 (A): CB 18.400 18.400 17.965 0.435 RESID 65 (A): H 7.700 7.700 8.279 -0.579 RESID 66 (N): N 112.360 112.360 116.542 -4.182 RESID 66 (N): HA 5.030 5.030 4.475 0.555 RESID 66 (N): C 174.580 174.580 177.405 -2.825 RESID 66 (N): CA 55.550 55.550 55.745 -0.195 RESID 66 (N): CB 39.930 39.930 38.461 1.469 RESID 66 (N): H 7.960 7.960 7.485 0.475 RESID 67 (L): N 115.390 115.390 118.579 -3.189 RESID 67 (L): HA 4.650 4.650 4.228 0.422 RESID 67 (L): C 176.500 176.500 176.941 -0.441 RESID 67 (L): CA 54.350 54.350 56.096 -1.746 RESID 67 (L): CB 44.670 44.670 42.076 2.594 RESID 67 (L): H 7.050 7.050 7.585 -0.535 RESID 68 (A): N 125.680 125.680 120.458 5.222 RESID 68 (A): HA 3.890 3.890 3.756 0.134 RESID 68 (A): C 177.480 177.480 178.238 -0.758 RESID 68 (A): CA 53.550 53.550 53.358 0.191 RESID 68 (A): CB 17.150 17.150 17.162 -0.012 RESID 68 (A): H 8.880 8.880 8.015 0.865 RESID 69 (Y): N 119.780 119.780 119.783 -0.003 RESID 69 (Y): HA 4.490 4.490 4.338 0.152 RESID 69 (Y): C 175.340 175.340 177.283 -1.943 RESID 69 (Y): CA 58.640 58.640 60.647 -2.007 RESID 69 (Y): CB 37.280 37.280 38.041 -0.761 RESID 69 (Y): H 7.420 7.420 8.459 -1.039 RESID 70 (L): N 118.820 118.820 117.235 1.585 RESID 70 (L): HA 4.290 4.290 4.174 0.116 RESID 70 (L): C 176.770 176.770 177.650 -0.880 RESID 70 (L): CA 53.880 53.880 56.149 -2.269 RESID 70 (L): CB 41.300 41.300 41.564 -0.264 RESID 70 (L): H 7.690 7.690 7.544 0.146 RESID 71 (W): N 124.110 124.110 122.652 1.458 RESID 71 (W): HA 4.590 4.590 4.534 0.056 RESID 71 (W): CA 54.150 54.150 56.240 -2.090 RESID 71 (W): CB 30.210 30.210 30.299 -0.090 RESID 71 (W): H 8.130 8.130 7.739 0.391 RESID 72 (P): HA 4.580 4.580 4.396 0.184 RESID 72 (P): CA 63.590 63.590 63.164 0.425 RESID 72 (P): CB 31.060 31.060 32.746 -1.686 RESID 73 (L): N 118.760 118.760 117.748 1.012 RESID 73 (L): HA 5.400 5.400 4.575 0.825 RESID 73 (L): C 176.620 176.620 178.299 -1.679 RESID 73 (L): CA 53.050 53.050 53.704 -0.654 RESID 73 (L): CB 44.260 44.260 43.120 1.140 RESID 73 (L): H 5.190 5.190 6.623 -1.433 RESID 74 (T): N 110.120 110.120 115.490 -5.370 RESID 74 (T): HA 4.250 4.250 4.225 0.025 RESID 74 (T): C 176.080 176.080 175.462 0.618 RESID 74 (T): CA 62.690 62.690 64.160 -1.470 RESID 74 (T): CB 67.930 67.930 69.167 -1.237 RESID 74 (T): H 9.010 9.010 8.690 0.320 RESID 75 (V): N 113.030 113.030 119.302 -6.272 RESID 75 (V): HA 4.810 4.810 4.237 0.573 RESID 75 (V): C 176.010 176.010 177.064 -1.054 RESID 75 (V): CA 59.100 59.100 62.181 -3.081 RESID 75 (V): CB 33.220 33.220 32.294 0.926 RESID 75 (V): H 6.660 6.660 7.710 -1.050 RESID 76 (D): N 119.590 119.590 123.614 -4.024 RESID 76 (D): HA 4.490 4.490 4.696 -0.206 RESID 76 (D): C 175.060 175.060 176.643 -1.583 RESID 76 (D): CA 55.110 55.110 57.099 -1.989 RESID 76 (D): CB 41.300 41.300 41.090 0.210 RESID 76 (D): H 8.770 8.770 9.106 -0.336 RESID 77 (H): N 113.300 113.300 112.075 1.225 RESID 77 (H): HA 5.090 5.090 4.730 0.360 RESID 77 (H): C 171.370 171.370 173.872 -2.502 RESID 77 (H): CA 55.590 55.590 54.553 1.037 RESID 77 (H): CB 30.190 30.190 32.620 -2.429 RESID 77 (H): H 7.650 7.650 7.690 -0.040 RESID 78 (G): N 101.350 101.350 105.844 -4.494 RESID 78 (G): C 172.110 172.110 172.244 -0.134 RESID 78 (G): CA 45.810 45.810 45.851 -0.041 RESID 78 (G): H 8.450 8.450 8.805 -0.355 RESID 79 (T): N 120.230 120.230 117.139 3.091 RESID 79 (T): HA 5.110 5.110 4.897 0.213 RESID 79 (T): C 172.920 172.920 174.009 -1.089 RESID 79 (T): CA 61.480 61.480 61.667 -0.187 RESID 79 (T): CB 72.130 72.130 70.480 1.650 RESID 79 (T): H 8.080 8.080 8.443 -0.363 RESID 80 (I): N 119.620 119.620 120.188 -0.568 RESID 80 (I): HA 5.140 5.140 4.929 0.211 RESID 80 (I): C 174.340 174.340 174.180 0.160 RESID 80 (I): CA 59.350 59.350 59.494 -0.144 RESID 80 (I): CB 39.550 39.550 40.391 -0.841 RESID 80 (I): H 8.970 8.970 8.712 0.258 RESID 81 (E): N 119.960 119.960 125.532 -5.572 RESID 81 (E): HA 5.000 5.000 5.074 -0.074 RESID 81 (E): C 176.130 176.130 174.515 1.615 RESID 81 (E): CA 54.560 54.560 54.897 -0.337 RESID 81 (E): CB 33.390 33.390 34.455 -1.065 RESID 81 (E): H 8.350 8.350 8.296 0.054 RESID 82 (C): N 123.110 123.110 124.958 -1.848 RESID 82 (C): HA 4.930 4.930 5.028 -0.098 RESID 82 (C): C 174.430 174.430 175.098 -0.668 RESID 82 (C): CA 54.240 54.240 59.148 -4.908 RESID 82 (C): CB 43.720 43.720 26.551 17.169 RESID 82 (C): H 8.220 8.220 8.403 -0.183 RESID 83 (L): N 131.660 131.660 127.326 4.334 RESID 83 (L): HA 4.530 4.530 4.686 -0.156 RESID 83 (L): CA 53.900 53.900 53.088 0.812 RESID 83 (L): CB 40.200 40.200 42.174 -1.974 RESID 83 (L): H 8.910 8.910 8.131 0.779 RESID 84 (P): HA 4.370 4.370 4.260 0.110 RESID 84 (P): CA 63.190 63.190 65.182 -1.992 RESID 84 (P): CB 31.930 31.930 31.784 0.146 RESID 85 (S): N 117.620 117.620 112.434 5.186 RESID 85 (S): HA 3.870 3.870 4.462 -0.592 RESID 85 (S): C 174.350 174.350 173.617 0.733 RESID 85 (S): CA 58.970 58.970 58.602 0.368 RESID 85 (S): CB 63.820 63.820 62.913 0.907 RESID 85 (S): H 7.660 7.660 8.037 -0.377 RESID 86 (D): N 117.590 117.590 118.387 -0.797 RESID 86 (D): HA 4.140 4.140 4.295 -0.155 RESID 86 (D): C 174.480 174.480 174.019 0.461 RESID 86 (D): CA 54.980 54.980 55.599 -0.619 RESID 86 (D): CB 37.850 37.850 38.689 -0.839 RESID 86 (D): H 8.490 8.490 8.343 0.147 RESID 87 (N): N 117.160 117.160 116.005 1.155 RESID 87 (N): HA 4.530 4.530 5.096 -0.566 RESID 87 (N): CA 52.480 52.480 52.285 0.195 RESID 87 (N): CB 40.040 40.040 41.881 -1.841 RESID 87 (N): H 7.260 7.260 7.641 -0.381 RESID 88 (A): HA 4.730 4.730 4.655 0.075 RESID 88 (A): C 174.620 174.620 176.184 -1.564 RESID 88 (A): CA 51.230 51.230 51.002 0.228 RESID 88 (A): CB 20.540 20.540 20.081 0.459 RESID 89 (V): N 116.580 116.580 119.106 -2.526 RESID 89 (V): HA 5.100 5.100 5.024 0.076 RESID 89 (V): C 172.750 172.750 173.548 -0.798 RESID 89 (V): CA 58.980 58.980 59.469 -0.489 RESID 89 (V): CB 36.220 36.220 35.296 0.924 RESID 89 (V): H 8.740 8.740 8.232 0.508 RESID 90 (F): N 120.300 120.300 123.708 -3.408 RESID 90 (F): HA 5.150 5.150 5.110 0.040 RESID 90 (F): C 172.910 172.910 173.596 -0.686 RESID 90 (F): CA 55.800 55.800 55.413 0.387 RESID 90 (F): CB 43.650 43.650 42.547 1.103 RESID 90 (F): H 8.950 8.950 8.968 -0.018 RESID 91 (V): N 129.020 129.020 128.124 0.896 RESID 91 (V): HA 4.460 4.460 4.603 -0.143 RESID 91 (V): C 175.910 175.910 174.022 1.888 RESID 91 (V): CA 60.780 60.780 60.520 0.260 RESID 91 (V): CB 32.020 32.020 34.118 -2.098 RESID 91 (V): H 9.090 9.090 8.617 0.473 RESID 92 (A): N 129.760 129.760 129.079 0.681 RESID 92 (A): HA 4.500 4.500 4.764 -0.264 RESID 92 (A): CA 50.850 50.850 48.604 2.246 RESID 92 (A): CB 18.050 18.050 19.393 -1.343 RESID 92 (A): H 8.680 8.680 8.448 0.232 RESID 93 (P): HA 4.160 4.160 4.070 0.090 RESID 93 (P): CA 65.400 65.400 65.087 0.313 RESID 93 (P): CB 31.940 31.940 31.614 0.326 RESID 94 (D): N 113.220 113.220 114.957 -1.737 RESID 94 (D): HA 4.420 4.420 4.469 -0.049 RESID 94 (D): C 176.980 176.980 177.481 -0.501 RESID 94 (D): CA 53.530 53.530 53.986 -0.456 RESID 94 (D): CB 39.580 39.580 39.859 -0.279 RESID 94 (D): H 7.890 7.890 7.808 0.082 RESID 95 (G): N 109.120 109.120 108.317 0.803 RESID 95 (G): C 174.440 174.440 174.327 0.113 RESID 95 (G): CA 44.560 44.560 45.136 -0.576 RESID 95 (G): H 8.500 8.500 8.145 0.355 RESID 96 (T): N 120.350 120.350 118.560 1.790 RESID 96 (T): HA 3.780 3.780 4.430 -0.650 RESID 96 (T): C 172.590 172.590 173.433 -0.843 RESID 96 (T): CA 64.660 64.660 61.866 2.794 RESID 96 (T): CB 68.330 68.330 69.895 -1.565 RESID 96 (T): H 8.100 8.100 8.409 -0.309 RESID 97 (T): N 122.660 122.660 121.248 1.412 RESID 97 (T): HA 4.590 4.590 4.707 -0.117 RESID 97 (T): C 173.000 173.000 173.560 -0.560 RESID 97 (T): CA 62.700 62.700 61.970 0.730 RESID 97 (T): CB 68.840 68.840 69.672 -0.832 RESID 97 (T): H 7.850 7.850 8.383 -0.533 RESID 98 (Y): N 122.890 122.890 125.186 -2.296 RESID 98 (Y): HA 4.940 4.940 5.145 -0.205 RESID 98 (Y): C 178.970 178.970 174.643 4.327 RESID 98 (Y): CA 56.510 56.510 56.205 0.305 RESID 98 (Y): CB 42.950 42.950 42.162 0.788 RESID 98 (Y): H 9.460 9.460 9.238 0.222 RESID 99 (A): N 121.760 121.760 123.606 -1.846 RESID 99 (A): HA 4.110 4.110 4.669 -0.559 RESID 99 (A): C 178.010 178.010 176.522 1.488 RESID 99 (A): CA 52.270 52.270 51.166 1.105 RESID 99 (A): CB 22.050 22.050 19.649 2.401 RESID 99 (A): H 9.110 9.110 8.883 0.227 RESID 100 (L): N 119.330 119.330 124.491 -5.161 RESID 100 (L): HA 4.470 4.470 4.209 0.261 RESID 100 (L): C 174.720 174.720 177.217 -2.497 RESID 100 (L): CA 54.140 54.140 56.928 -2.788 RESID 100 (L): CB 44.630 44.630 42.593 2.037 RESID 100 (L): H 8.950 8.950 8.433 0.517 RESID 101 (N): N 112.600 112.600 115.628 -3.028 RESID 101 (N): HA 4.920 4.920 4.920 0.000 RESID 101 (N): CA 49.930 49.930 51.450 -1.520 RESID 101 (N): CB 40.600 40.600 39.695 0.905 RESID 101 (N): H 7.550 7.550 7.739 -0.189 RESID 102 (D): HA 4.190 4.190 4.343 -0.153 RESID 102 (D): C 178.770 178.770 178.443 0.327 RESID 102 (D): CA 56.880 56.880 58.044 -1.163 RESID 102 (D): CB 39.980 39.980 40.585 -0.605 RESID 103 (R): N 119.370 119.370 119.768 -0.398 RESID 103 (R): HA 3.830 3.830 4.047 -0.217 RESID 103 (R): C 178.550 178.550 178.425 0.125 RESID 103 (R): CA 59.380 59.380 58.872 0.508 RESID 103 (R): CB 29.500 29.500 29.984 -0.484 RESID 103 (R): H 7.970 7.970 8.245 -0.275 RESID 104 (A): N 120.110 120.110 121.683 -1.573 RESID 104 (A): HA 4.210 4.210 4.114 0.096 RESID 104 (A): C 179.510 179.510 179.207 0.303 RESID 104 (A): CA 54.750 54.750 55.300 -0.550 RESID 104 (A): CB 19.670 19.670 18.349 1.321 RESID 104 (A): H 7.610 7.610 8.577 -0.967 RESID 105 (E): N 120.460 120.460 119.595 0.865 RESID 105 (E): HA 4.710 4.710 4.317 0.393 RESID 105 (E): C 181.710 181.710 179.312 2.398 RESID 105 (E): CA 58.680 58.680 59.008 -0.328 RESID 105 (E): CB 29.490 29.490 29.695 -0.205 RESID 105 (E): H 7.750 7.750 7.770 -0.020 RESID 106 (K): N 121.980 121.980 119.988 1.992 RESID 106 (K): HA 4.020 4.020 4.100 -0.080 RESID 106 (K): C 177.890 177.890 178.000 -0.110 RESID 106 (K): CA 58.470 58.470 58.638 -0.168 RESID 106 (K): CB 31.730 31.730 32.485 -0.755 RESID 106 (K): H 8.380 8.380 7.989 0.391 RESID 107 (A): N 119.850 119.850 118.910 0.940 RESID 107 (A): HA 4.260 4.260 4.307 -0.047 RESID 107 (A): C 177.210 177.210 177.340 -0.130 RESID 107 (A): CA 52.270 52.270 51.975 0.295 RESID 107 (A): CB 18.740 18.740 18.819 -0.079 RESID 107 (A): H 7.400 7.400 7.556 -0.156 RESID 108 (G): N 104.560 104.560 106.449 -1.889 RESID 108 (G): C 174.300 174.300 174.234 0.066 RESID 108 (G): CA 44.610 44.610 45.030 -0.420 RESID 108 (G): H 7.560 7.560 7.780 -0.220 RESID 109 (H): N 122.550 122.550 120.083 2.467 RESID 109 (H): HA 4.770 4.770 4.954 -0.184 RESID 109 (H): CA 54.580 54.580 53.779 0.801 RESID 109 (H): CB 29.590 29.590 30.317 -0.727 RESID 109 (H): H 7.590 7.590 7.757 -0.167 RESID 111 (P): HA 4.560 4.560 4.725 -0.165 RESID 111 (P): CA 62.730 62.730 62.480 0.250 RESID 111 (P): CB 32.800 32.800 32.850 -0.050 RESID 112 (I): N 119.770 119.770 119.162 0.608 RESID 112 (I): HA 3.860 3.860 3.532 0.328 RESID 112 (I): C 172.800 172.800 177.564 -4.764 RESID 112 (I): CA 61.190 61.190 63.307 -2.117 RESID 112 (I): CB 40.440 40.440 37.236 3.204 RESID 112 (I): H 7.890 7.890 8.207 -0.317 RESID 113 (T): N 113.610 113.610 116.498 -2.888 RESID 113 (T): HA 3.010 3.010 3.967 -0.957 RESID 113 (T): CA 66.860 66.860 67.952 -1.092 RESID 113 (T): CB 66.920 66.920 67.248 -0.328 RESID 113 (T): H 7.070 7.070 8.573 -1.503 RESID 114 (P): HA 4.340 4.340 4.329 0.011 RESID 114 (P): CA 66.080 66.080 65.035 1.045 RESID 114 (P): CB 32.080 32.080 31.538 0.542 RESID 115 (I): N 134.770 134.770 110.038 24.732 RESID 115 (I): HA 4.610 4.610 4.395 0.215 RESID 115 (I): C 174.800 174.800 174.931 -0.131 RESID 115 (I): CA 60.000 60.000 59.896 0.104 RESID 115 (I): CB 37.860 37.860 37.532 0.327 RESID 115 (I): H 7.510 7.510 7.562 -0.052 RESID 116 (R): N 120.890 120.890 122.257 -1.367 RESID 116 (R): HA 3.970 3.970 4.130 -0.160 RESID 116 (R): C 174.910 174.910 175.289 -0.379 RESID 116 (R): CA 57.780 57.780 56.118 1.661 RESID 116 (R): CB 31.870 31.870 31.380 0.490 RESID 116 (R): H 7.280 7.280 7.555 -0.275 RESID 117 (A): N 125.400 125.400 129.016 -3.616 RESID 117 (A): HA 4.230 4.230 4.455 -0.225 RESID 117 (A): C 176.290 176.290 176.434 -0.144 RESID 117 (A): CA 50.780 50.780 51.118 -0.338 RESID 117 (A): CB 20.290 20.290 20.951 -0.661 RESID 117 (A): H 8.150 8.150 8.399 -0.249 RESID 118 (K): N 119.890 119.890 120.736 -0.846 RESID 118 (K): HA 4.590 4.590 3.643 0.947 RESID 118 (K): C 177.400 177.400 176.576 0.824 RESID 118 (K): CA 55.670 55.670 55.816 -0.146 RESID 118 (K): CB 34.510 34.510 33.175 1.335 RESID 118 (K): H 8.360 8.360 8.231 0.129 RESID 119 (G): N 108.630 108.630 109.532 -0.902 RESID 119 (G): CA 43.610 43.610 43.991 -0.381 RESID 119 (G): H 8.320 8.320 7.897 0.423 RESID 124 (Y): HA 4.900 4.900 4.716 0.184 RESID 124 (Y): C 177.430 177.430 175.901 1.529 RESID 124 (Y): CA 57.970 57.970 56.851 1.119 RESID 124 (Y): CB 38.650 38.650 41.081 -2.431 RESID 125 (I): N 123.670 123.670 122.291 1.379 RESID 125 (I): HA 3.840 3.840 4.166 -0.326 RESID 125 (I): CA 61.730 61.730 61.303 0.427 RESID 125 (I): CB 38.510 38.510 38.468 0.042 RESID 125 (I): H 8.340 8.340 8.207 0.133 RESID 126 (S): HA 4.070 4.070 4.340 -0.270 RESID 126 (S): C 176.290 176.290 175.037 1.253 RESID 126 (S): CA 59.190 59.190 59.219 -0.029 RESID 126 (S): CB 63.200 63.200 63.767 -0.567 RESID 127 (L): N 127.030 127.030 124.178 2.852 RESID 127 (L): HA 3.940 3.940 4.341 -0.401 RESID 127 (L): C 176.660 176.660 178.233 -1.573 RESID 127 (L): CA 55.110 55.110 54.702 0.408 RESID 127 (L): CB 42.930 42.930 41.563 1.367 RESID 127 (L): H 8.790 8.790 8.416 0.374 RESID 128 (G): N 106.600 106.600 108.964 -2.364 RESID 128 (G): CA 48.530 48.530 47.630 0.900 RESID 128 (G): H 8.450 8.450 8.307 0.143 RESID 129 (A): HA 4.230 4.230 4.034 0.196 RESID 129 (A): C 180.410 180.410 179.265 1.145 RESID 129 (A): CA 54.920 54.920 54.599 0.321 RESID 129 (A): CB 19.130 19.130 18.277 0.853 RESID 130 (L): N 122.550 122.550 120.524 2.026 RESID 130 (L): HA 3.920 3.920 4.035 -0.115 RESID 130 (L): C 179.020 179.020 178.506 0.514 RESID 130 (L): CA 57.630 57.630 57.364 0.266 RESID 130 (L): CB 42.140 42.140 41.587 0.553 RESID 130 (L): H 8.040 8.040 7.428 0.612 RESID 131 (L): N 121.910 121.910 119.489 2.421 RESID 131 (L): HA 3.920 3.920 3.886 0.034 RESID 131 (L): C 177.910 177.910 178.503 -0.593 RESID 131 (L): CA 58.570 58.570 58.135 0.435 RESID 131 (L): CB 40.720 40.720 41.504 -0.784 RESID 131 (L): H 9.060 9.060 7.945 1.115 RESID 132 (S): N 115.530 115.530 114.791 0.739 RESID 132 (S): HA 3.970 3.970 4.102 -0.132 RESID 132 (S): C 177.140 177.140 177.059 0.081 RESID 132 (S): CA 62.340 62.340 62.500 -0.160 RESID 132 (S): CB 62.370 62.370 62.698 -0.328 RESID 132 (S): H 8.730 8.730 8.152 0.578 RESID 133 (T): N 116.960 116.960 119.236 -2.276 RESID 133 (T): HA 3.860 3.860 4.014 -0.154 RESID 133 (T): C 175.670 175.670 176.775 -1.105 RESID 133 (T): CA 66.930 66.930 67.058 -0.128 RESID 133 (T): CB 68.880 68.880 68.758 0.122 RESID 133 (T): H 7.750 7.750 7.787 -0.037 RESID 134 (T): N 118.830 118.830 119.146 -0.316 RESID 134 (T): HA 3.780 3.780 3.976 -0.196 RESID 134 (T): C 176.750 176.750 176.264 0.486 RESID 134 (T): CA 67.650 67.650 67.261 0.389 RESID 134 (T): CB 67.560 67.560 68.712 -1.152 RESID 134 (T): H 7.570 7.570 7.687 -0.117 RESID 135 (L): N 121.420 121.420 121.583 -0.163 RESID 135 (L): HA 4.490 4.490 3.934 0.556 RESID 135 (L): C 180.050 180.050 178.740 1.310 RESID 135 (L): CA 57.010 57.010 58.194 -1.184 RESID 135 (L): CB 40.610 40.610 41.601 -0.991 RESID 135 (L): H 8.650 8.650 8.231 0.419 RESID 136 (N): N 117.010 117.010 117.224 -0.214 RESID 136 (N): HA 4.540 4.540 4.431 0.109 RESID 136 (N): C 175.980 175.980 177.609 -1.629 RESID 136 (N): CA 54.770 54.770 56.075 -1.306 RESID 136 (N): CB 38.440 38.440 38.702 -0.262 RESID 136 (N): H 7.360 7.360 7.812 -0.452 RESID 137 (L): N 116.940 116.940 119.511 -2.571 RESID 137 (L): HA 4.160 4.160 3.947 0.213 RESID 137 (L): CA 55.430 55.430 57.780 -2.350 RESID 137 (L): CB 41.570 41.570 41.691 -0.121 RESID 137 (L): H 7.810 7.810 7.557 0.253 RESID 138 (C): N 115.430 115.430 115.068 0.362 RESID 138 (C): HA 4.410 4.410 4.193 0.217 RESID 138 (C): CA 55.480 55.480 61.462 -5.981 RESID 138 (C): CB 41.200 41.200 26.349 14.851 RESID 138 (C): H 7.450 7.450 7.938 -0.488 RESID 139 (G): C 178.800 178.800 174.187 4.613 RESID 139 (G): CA 45.500 45.500 45.345 0.155 RESID 140 (K): N 119.830 119.830 121.363 -1.533 RESID 140 (K): HA 4.320 4.320 4.613 -0.293 RESID 140 (K): C 175.820 175.820 175.609 0.211 RESID 140 (K): CA 55.680 55.680 55.831 -0.151 RESID 140 (K): CB 32.800 32.800 33.636 -0.836 RESID 140 (K): H 7.760 7.760 7.513 0.247 N HA C CA CB H RESID 28 (D): 0.330 ----- -0.474 -0.221 -0.307 -0.124 RESID 29 (L): -2.964 ----- -0.379 0.294 -0.421 -0.164 RESID 30 (G): 0.181 ----- ----- -0.185 ----- -0.414 RESID 44 (P): ----- ----- ----- 1.053 -0.299 ----- RESID 45 (A): 0.141 ----- ----- 1.348 ----- 0.299 RESID 49 (P): ----- 0.051 ----- 0.053 -0.096 ----- RESID 50 (V): -1.446 0.017 ----- -0.066 0.203 -0.145 RESID 51 (P): ----- 0.071 ----- -0.312 -0.082 ----- RESID 52 (L): 1.914 0.203 ----- -0.866 0.337 0.139 RESID 53 (P): ----- -0.103 ----- -0.061 -0.115 ----- RESID 54 (S): 0.566 0.114 ----- -1.193 -0.815 0.101 RESID 55 (P): ----- 0.017 ----- 0.130 0.485 ----- RESID 57 (S): ----- 0.168 ----- -2.547 0.619 ----- RESID 58 (N): ----- 0.696 -1.576 -1.243 0.693 ----- RESID 59 (K): 3.129 0.416 1.051 -0.709 -0.024 -0.087 RESID 60 (Q): 2.069 -0.188 0.223 0.643 -0.220 0.622 RESID 61 (D): 4.740 0.234 -0.267 0.363 -0.604 -0.060 RESID 62 (I): -4.194 0.219 -2.128 0.795 0.726 0.535 RESID 63 (S): -1.837 0.110 -0.410 0.257 1.492 0.616 RESID 64 (E): 1.520 -0.189 -0.652 -0.238 -0.492 -0.247 RESID 65 (A): -2.912 -0.033 0.018 -0.951 0.435 -0.579 RESID 66 (N): -4.182 0.555 -2.825 -0.195 1.469 0.475 RESID 67 (L): -3.189 0.422 -0.441 -1.746 2.594 -0.535 RESID 68 (A): 5.222 0.134 -0.758 0.191 -0.012 0.865 RESID 69 (Y): -0.003 0.152 -1.943 -2.007 -0.761 -1.039 RESID 70 (L): 1.585 0.116 -0.880 -2.269 -0.264 0.146 RESID 71 (W): 1.458 0.056 ----- -2.090 -0.090 0.391 RESID 72 (P): ----- 0.184 ----- 0.425 -1.686 ----- RESID 73 (L): 1.012 0.825 -1.679 -0.654 1.140 -1.433 RESID 74 (T): -5.370 0.025 0.618 -1.470 -1.237 0.320 RESID 75 (V): -6.272 0.573 -1.054 -3.081 0.926 -1.050 RESID 76 (D): -4.024 -0.206 -1.583 -1.989 0.210 -0.336 RESID 77 (H): 1.225 0.360 -2.502 1.037 -2.429 -0.040 RESID 78 (G): -4.494 ----- -0.134 -0.041 ----- -0.355 RESID 79 (T): 3.091 0.213 -1.089 -0.187 1.650 -0.363 RESID 80 (I): -0.568 0.211 0.160 -0.144 -0.841 0.258 RESID 81 (E): -5.572 -0.074 1.615 -0.337 -1.065 0.054 RESID 82 (C): -1.848 -0.098 -0.668 -4.908 17.169 -0.183 RESID 83 (L): 4.334 -0.156 ----- 0.812 -1.974 0.779 RESID 84 (P): ----- 0.110 ----- -1.992 0.146 ----- RESID 85 (S): 5.186 -0.592 0.733 0.368 0.907 -0.377 RESID 86 (D): -0.797 -0.155 0.461 -0.619 -0.839 0.147 RESID 87 (N): 1.155 -0.566 ----- 0.195 -1.841 -0.381 RESID 88 (A): ----- 0.075 -1.564 0.228 0.459 ----- RESID 89 (V): -2.526 0.076 -0.798 -0.489 0.924 0.508 RESID 90 (F): -3.408 0.040 -0.686 0.387 1.103 -0.018 RESID 91 (V): 0.896 -0.143 1.888 0.260 -2.098 0.473 RESID 92 (A): 0.681 -0.264 ----- 2.246 -1.343 0.232 RESID 93 (P): ----- 0.090 ----- 0.313 0.326 ----- RESID 94 (D): -1.737 -0.049 -0.501 -0.456 -0.279 0.082 RESID 95 (G): 0.803 ----- 0.113 -0.576 ----- 0.355 RESID 96 (T): 1.790 -0.650 -0.843 2.794 -1.565 -0.309 RESID 97 (T): 1.412 -0.117 -0.560 0.730 -0.832 -0.533 RESID 98 (Y): -2.296 -0.205 4.327 0.305 0.788 0.222 RESID 99 (A): -1.846 -0.559 1.488 1.105 2.401 0.227 RESID 100 (L): -5.161 0.261 -2.497 -2.788 2.037 0.517 RESID 101 (N): -3.028 0.000 ----- -1.520 0.905 -0.189 RESID 102 (D): ----- -0.153 0.327 -1.163 -0.605 ----- RESID 103 (R): -0.398 -0.217 0.125 0.508 -0.484 -0.275 RESID 104 (A): -1.573 0.096 0.303 -0.550 1.321 -0.967 RESID 105 (E): 0.865 0.393 2.398 -0.328 -0.205 -0.020 RESID 106 (K): 1.992 -0.080 -0.110 -0.168 -0.755 0.391 RESID 107 (A): 0.940 -0.047 -0.130 0.295 -0.079 -0.156 RESID 108 (G): -1.889 ----- 0.066 -0.420 ----- -0.220 RESID 109 (H): 2.467 -0.184 ----- 0.801 -0.727 -0.167 RESID 111 (P): ----- -0.165 ----- 0.250 -0.050 ----- RESID 112 (I): 0.608 0.328 -4.764 -2.117 3.204 -0.317 RESID 113 (T): -2.888 -0.957 ----- -1.092 -0.328 -1.503 RESID 114 (P): ----- 0.011 ----- 1.045 0.542 ----- RESID 115 (I): 24.732 0.215 -0.131 0.104 0.327 -0.052 RESID 116 (R): -1.367 -0.160 -0.379 1.661 0.490 -0.275 RESID 117 (A): -3.616 -0.225 -0.144 -0.338 -0.661 -0.249 RESID 118 (K): -0.846 0.947 0.824 -0.146 1.335 0.129 RESID 119 (G): -0.902 ----- ----- -0.381 ----- 0.423 RESID 124 (Y): ----- 0.184 1.529 1.119 -2.431 ----- RESID 125 (I): 1.379 -0.326 ----- 0.427 0.042 0.133 RESID 126 (S): ----- -0.270 1.253 -0.029 -0.567 ----- RESID 127 (L): 2.852 -0.401 -1.573 0.408 1.367 0.374 RESID 128 (G): -2.364 ----- ----- 0.900 ----- 0.143 RESID 129 (A): ----- 0.196 1.145 0.321 0.853 ----- RESID 130 (L): 2.026 -0.115 0.514 0.266 0.553 0.612 RESID 131 (L): 2.421 0.034 -0.593 0.435 -0.784 1.115 RESID 132 (S): 0.739 -0.132 0.081 -0.160 -0.328 0.578 RESID 133 (T): -2.276 -0.154 -1.105 -0.128 0.122 -0.037 RESID 134 (T): -0.316 -0.196 0.486 0.389 -1.152 -0.117 RESID 135 (L): -0.163 0.556 1.310 -1.184 -0.991 0.419 RESID 136 (N): -0.214 0.109 -1.629 -1.306 -0.262 -0.452 RESID 137 (L): -2.571 0.213 ----- -2.350 -0.121 0.253 RESID 138 (C): 0.362 0.217 ----- -5.981 14.851 -0.488 RESID 139 (G): ----- ----- 4.613 0.155 ----- ----- RESID 140 (K): -1.533 -0.293 0.211 -0.151 -0.836 0.247 DATA CS_STAT_INFO N RMS: 3.899 ppm Count: 73 Average Difference: 0.093 +/- 3.925 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 90 Average Difference: -0.032 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.497 ppm Count: 63 Average Difference: 0.184 +/- 1.498 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 92 Average Difference: 0.325 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 2.694 ppm Count: 84 Average Difference: -0.365 +/- 2.686 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 73 Average Difference: 0.015 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.058 0.172 RESID 27 (P): CB 32.050 32.050 31.635 0.415 RESID 28 (D): N 120.030 120.030 123.390 -3.360 RESID 28 (D): C 176.130 176.130 176.215 -0.085 RESID 28 (D): CA 54.170 54.170 54.447 -0.278 RESID 28 (D): CB 40.860 40.860 41.718 -0.858 RESID 28 (D): H 8.260 8.260 8.517 -0.257 RESID 29 (L): N 123.030 123.030 122.523 0.507 RESID 29 (L): C 177.870 177.870 177.264 0.606 RESID 29 (L): CA 55.160 55.160 54.426 0.734 RESID 29 (L): CB 42.270 42.270 43.792 -1.522 RESID 29 (L): H 8.120 8.120 8.259 -0.139 RESID 30 (G): N 109.350 109.350 113.784 -4.434 RESID 30 (G): CA 45.340 45.340 45.610 -0.270 RESID 30 (G): H 8.410 8.410 8.734 -0.324 RESID 44 (P): CA 63.590 63.590 62.320 1.270 RESID 44 (P): CB 31.990 31.990 32.201 -0.211 RESID 45 (A): N 122.140 122.140 121.055 1.085 RESID 45 (A): CA 52.670 52.670 52.017 0.653 RESID 45 (A): H 8.350 8.350 8.036 0.314 RESID 49 (P): HA 4.300 4.300 4.390 -0.090 RESID 49 (P): CA 62.950 62.950 63.249 -0.299 RESID 49 (P): CB 31.990 31.990 32.088 -0.098 RESID 50 (V): N 124.190 124.190 125.865 -1.675 RESID 50 (V): HA 4.320 4.320 4.333 -0.013 RESID 50 (V): CA 59.850 59.850 59.669 0.181 RESID 50 (V): CB 32.480 32.480 32.790 -0.310 RESID 50 (V): H 8.070 8.070 8.087 -0.017 RESID 51 (P): HA 4.350 4.350 4.307 0.043 RESID 51 (P): CA 62.930 62.930 63.258 -0.328 RESID 51 (P): CB 31.980 31.980 32.188 -0.208 RESID 52 (L): N 124.500 124.500 121.320 3.180 RESID 52 (L): HA 4.490 4.490 4.289 0.201 RESID 52 (L): CA 52.890 52.890 53.821 -0.931 RESID 52 (L): CB 42.190 42.190 41.790 0.400 RESID 52 (L): H 8.360 8.360 8.229 0.131 RESID 53 (P): HA 4.410 4.410 4.601 -0.191 RESID 53 (P): CA 62.330 62.330 62.456 -0.126 RESID 53 (P): CB 31.990 31.990 32.235 -0.245 RESID 54 (S): N 117.380 117.380 116.622 0.758 RESID 54 (S): HA 4.600 4.600 4.430 0.170 RESID 54 (S): CA 56.710 56.710 57.207 -0.497 RESID 54 (S): CB 62.500 62.500 62.945 -0.445 RESID 54 (S): H 8.400 8.400 8.230 0.170 RESID 55 (P): HA 4.550 4.550 4.540 0.010 RESID 55 (P): CA 62.540 62.540 62.443 0.097 RESID 55 (P): CB 32.620 32.620 32.431 0.189 RESID 57 (S): HA 4.420 4.420 4.229 0.191 RESID 57 (S): CA 57.580 57.580 60.248 -2.668 RESID 57 (S): CB 63.780 63.780 63.141 0.639 RESID 58 (N): HA 4.990 4.990 4.447 0.543 RESID 58 (N): C 172.230 172.230 173.767 -1.537 RESID 58 (N): CA 53.670 53.670 54.722 -1.052 RESID 58 (N): CB 37.850 37.850 37.077 0.773 RESID 59 (K): N 117.660 117.660 118.352 -0.692 RESID 59 (K): HA 5.360 5.360 4.949 0.411 RESID 59 (K): C 175.120 175.120 173.833 1.287 RESID 59 (K): CA 54.860 54.860 56.029 -1.169 RESID 59 (K): CB 36.450 36.450 36.529 -0.079 RESID 59 (K): H 7.640 7.640 7.808 -0.168 RESID 60 (Q): N 120.680 120.680 122.083 -1.403 RESID 60 (Q): HA 4.490 4.490 4.637 -0.147 RESID 60 (Q): C 173.640 173.640 173.240 0.400 RESID 60 (Q): CA 55.480 55.480 54.837 0.644 RESID 60 (Q): CB 33.990 33.990 34.132 -0.142 RESID 60 (Q): H 8.930 8.930 8.284 0.646 RESID 61 (D): N 126.170 126.170 122.122 4.048 RESID 61 (D): HA 5.050 5.050 4.829 0.221 RESID 61 (D): C 175.000 175.000 175.195 -0.195 RESID 61 (D): CA 54.880 54.880 54.336 0.544 RESID 61 (D): CB 40.770 40.770 41.475 -0.705 RESID 61 (D): H 8.540 8.540 8.557 -0.017 RESID 62 (I): N 121.100 121.100 125.332 -4.232 RESID 62 (I): HA 4.780 4.780 4.594 0.186 RESID 62 (I): C 171.480 171.480 173.605 -2.125 RESID 62 (I): CA 60.090 60.090 59.655 0.435 RESID 62 (I): CB 43.140 43.140 42.311 0.829 RESID 62 (I): H 8.970 8.970 8.406 0.564 RESID 63 (S): N 119.430 119.430 121.344 -1.914 RESID 63 (S): HA 4.680 4.680 4.512 0.168 RESID 63 (S): C 174.030 174.030 174.372 -0.342 RESID 63 (S): CA 56.550 56.550 56.470 0.080 RESID 63 (S): CB 67.320 67.320 66.246 1.075 RESID 63 (S): H 8.520 8.520 7.849 0.671 RESID 64 (E): N 121.250 121.250 120.358 0.892 RESID 64 (E): HA 2.770 2.770 2.948 -0.178 RESID 64 (E): C 177.190 177.190 177.781 -0.591 RESID 64 (E): CA 58.590 58.590 58.847 -0.257 RESID 64 (E): CB 28.140 28.140 28.615 -0.475 RESID 64 (E): H 7.400 7.400 7.645 -0.245 RESID 65 (A): N 119.250 119.250 121.717 -2.467 RESID 65 (A): HA 3.860 3.860 3.744 0.116 RESID 65 (A): C 179.630 179.630 179.644 -0.014 RESID 65 (A): CA 53.810 53.810 55.051 -1.241 RESID 65 (A): CB 18.400 18.400 18.218 0.182 RESID 65 (A): H 7.700 7.700 8.265 -0.565 RESID 66 (N): N 112.360 112.360 115.913 -3.553 RESID 66 (N): HA 5.030 5.030 4.454 0.576 RESID 66 (N): C 174.580 174.580 176.993 -2.413 RESID 66 (N): CA 55.550 55.550 55.594 -0.044 RESID 66 (N): CB 39.930 39.930 38.560 1.370 RESID 66 (N): H 7.960 7.960 7.454 0.506 RESID 67 (L): N 115.390 115.390 118.492 -3.102 RESID 67 (L): HA 4.650 4.650 4.242 0.408 RESID 67 (L): C 176.500 176.500 176.717 -0.217 RESID 67 (L): CA 54.350 54.350 56.213 -1.863 RESID 67 (L): CB 44.670 44.670 42.312 2.358 RESID 67 (L): H 7.050 7.050 7.499 -0.449 RESID 68 (A): N 125.680 125.680 120.267 5.413 RESID 68 (A): HA 3.890 3.890 3.744 0.146 RESID 68 (A): C 177.480 177.480 178.296 -0.816 RESID 68 (A): CA 53.550 53.550 53.360 0.190 RESID 68 (A): CB 17.150 17.150 17.185 -0.035 RESID 68 (A): H 8.880 8.880 8.002 0.878 RESID 69 (Y): N 119.780 119.780 119.456 0.324 RESID 69 (Y): HA 4.490 4.490 4.316 0.174 RESID 69 (Y): C 175.340 175.340 177.220 -1.880 RESID 69 (Y): CA 58.640 58.640 60.671 -2.031 RESID 69 (Y): CB 37.280 37.280 38.038 -0.758 RESID 69 (Y): H 7.420 7.420 8.524 -1.104 RESID 70 (L): N 118.820 118.820 116.963 1.857 RESID 70 (L): HA 4.290 4.290 4.168 0.122 RESID 70 (L): C 176.770 176.770 177.321 -0.551 RESID 70 (L): CA 53.880 53.880 56.242 -2.362 RESID 70 (L): CB 41.300 41.300 41.824 -0.524 RESID 70 (L): H 7.690 7.690 7.528 0.162 RESID 71 (W): N 124.110 124.110 122.192 1.918 RESID 71 (W): HA 4.590 4.590 4.523 0.067 RESID 71 (W): CA 54.150 54.150 56.142 -1.992 RESID 71 (W): CB 30.210 30.210 30.612 -0.402 RESID 71 (W): H 8.130 8.130 7.720 0.410 RESID 72 (P): HA 4.580 4.580 4.378 0.202 RESID 72 (P): CA 63.590 63.590 63.228 0.362 RESID 72 (P): CB 31.060 31.060 32.719 -1.659 RESID 73 (L): N 118.760 118.760 117.398 1.362 RESID 73 (L): HA 5.400 5.400 4.679 0.721 RESID 73 (L): C 176.620 176.620 178.140 -1.520 RESID 73 (L): CA 53.050 53.050 53.269 -0.219 RESID 73 (L): CB 44.260 44.260 43.392 0.868 RESID 73 (L): H 5.190 5.190 6.496 -1.306 RESID 74 (T): N 110.120 110.120 115.091 -4.971 RESID 74 (T): HA 4.250 4.250 4.207 0.043 RESID 74 (T): C 176.080 176.080 175.701 0.379 RESID 74 (T): CA 62.690 62.690 64.397 -1.707 RESID 74 (T): CB 67.930 67.930 69.309 -1.379 RESID 74 (T): H 9.010 9.010 8.543 0.467 RESID 75 (V): N 113.030 113.030 118.024 -4.994 RESID 75 (V): HA 4.810 4.810 4.170 0.640 RESID 75 (V): C 176.010 176.010 176.914 -0.904 RESID 75 (V): CA 59.100 59.100 62.160 -3.060 RESID 75 (V): CB 33.220 33.220 32.581 0.639 RESID 75 (V): H 6.660 6.660 7.717 -1.057 RESID 76 (D): N 119.590 119.590 123.615 -4.025 RESID 76 (D): HA 4.490 4.490 4.689 -0.199 RESID 76 (D): C 175.060 175.060 176.279 -1.219 RESID 76 (D): CA 55.110 55.110 57.053 -1.943 RESID 76 (D): CB 41.300 41.300 41.037 0.263 RESID 76 (D): H 8.770 8.770 9.086 -0.316 RESID 77 (H): N 113.300 113.300 111.977 1.323 RESID 77 (H): HA 5.090 5.090 4.683 0.407 RESID 77 (H): C 171.370 171.370 173.826 -2.456 RESID 77 (H): CA 55.590 55.590 54.530 1.060 RESID 77 (H): CB 30.190 30.190 32.574 -2.384 RESID 77 (H): H 7.650 7.650 7.665 -0.015 RESID 78 (G): N 101.350 101.350 105.316 -3.966 RESID 78 (G): C 172.110 172.110 172.388 -0.278 RESID 78 (G): CA 45.810 45.810 45.809 0.001 RESID 78 (G): H 8.450 8.450 8.689 -0.239 RESID 79 (T): N 120.230 120.230 117.009 3.221 RESID 79 (T): HA 5.110 5.110 4.894 0.216 RESID 79 (T): C 172.920 172.920 173.768 -0.848 RESID 79 (T): CA 61.480 61.480 62.032 -0.552 RESID 79 (T): CB 72.130 72.130 70.828 1.302 RESID 79 (T): H 8.080 8.080 8.489 -0.409 RESID 80 (I): N 119.620 119.620 121.068 -1.448 RESID 80 (I): HA 5.140 5.140 5.076 0.064 RESID 80 (I): C 174.340 174.340 174.185 0.155 RESID 80 (I): CA 59.350 59.350 59.459 -0.109 RESID 80 (I): CB 39.550 39.550 39.847 -0.297 RESID 80 (I): H 8.970 8.970 8.650 0.320 RESID 81 (E): N 119.960 119.960 124.406 -4.446 RESID 81 (E): HA 5.000 5.000 5.090 -0.090 RESID 81 (E): C 176.130 176.130 174.890 1.240 RESID 81 (E): CA 54.560 54.560 54.711 -0.151 RESID 81 (E): CB 33.390 33.390 34.695 -1.305 RESID 81 (E): H 8.350 8.350 8.303 0.047 RESID 82 (C): N 123.110 123.110 122.419 0.691 RESID 82 (C): HA 4.930 4.930 5.093 -0.163 RESID 82 (C): C 174.430 174.430 174.979 -0.549 RESID 82 (C): CA 54.240 54.240 59.208 -4.968 RESID 82 (C): CB 43.720 43.720 26.892 16.828 RESID 82 (C): H 8.220 8.220 8.388 -0.168 RESID 83 (L): N 131.660 131.660 127.625 4.035 RESID 83 (L): HA 4.530 4.530 4.723 -0.193 RESID 83 (L): CA 53.900 53.900 53.143 0.757 RESID 83 (L): CB 40.200 40.200 42.332 -2.132 RESID 83 (L): H 8.910 8.910 8.374 0.536 RESID 84 (P): HA 4.370 4.370 4.251 0.119 RESID 84 (P): CA 63.190 63.190 65.239 -2.049 RESID 84 (P): CB 31.930 31.930 31.758 0.172 RESID 85 (S): N 117.620 117.620 112.759 4.861 RESID 85 (S): HA 3.870 3.870 4.425 -0.555 RESID 85 (S): C 174.350 174.350 174.348 0.002 RESID 85 (S): CA 58.970 58.970 58.615 0.354 RESID 85 (S): CB 63.820 63.820 63.139 0.681 RESID 85 (S): H 7.660 7.660 7.962 -0.302 RESID 86 (D): N 117.590 117.590 119.514 -1.924 RESID 86 (D): HA 4.140 4.140 4.359 -0.219 RESID 86 (D): C 174.480 174.480 173.765 0.715 RESID 86 (D): CA 54.980 54.980 55.393 -0.413 RESID 86 (D): CB 37.850 37.850 39.472 -1.622 RESID 86 (D): H 8.490 8.490 8.294 0.196 RESID 87 (N): N 117.160 117.160 117.260 -0.100 RESID 87 (N): HA 4.530 4.530 5.068 -0.538 RESID 87 (N): CA 52.480 52.480 52.288 0.192 RESID 87 (N): CB 40.040 40.040 41.429 -1.389 RESID 87 (N): H 7.260 7.260 7.609 -0.349 RESID 88 (A): HA 4.730 4.730 5.050 -0.320 RESID 88 (A): C 174.620 174.620 176.281 -1.661 RESID 88 (A): CA 51.230 51.230 50.763 0.467 RESID 88 (A): CB 20.540 20.540 20.294 0.246 RESID 89 (V): N 116.580 116.580 117.868 -1.288 RESID 89 (V): HA 5.100 5.100 5.135 -0.035 RESID 89 (V): C 172.750 172.750 173.520 -0.770 RESID 89 (V): CA 58.980 58.980 59.429 -0.449 RESID 89 (V): CB 36.220 36.220 35.442 0.778 RESID 89 (V): H 8.740 8.740 8.334 0.406 RESID 90 (F): N 120.300 120.300 123.587 -3.287 RESID 90 (F): HA 5.150 5.150 5.073 0.077 RESID 90 (F): C 172.910 172.910 173.597 -0.687 RESID 90 (F): CA 55.800 55.800 55.615 0.185 RESID 90 (F): CB 43.650 43.650 42.011 1.639 RESID 90 (F): H 8.950 8.950 9.101 -0.151 RESID 91 (V): N 129.020 129.020 128.566 0.454 RESID 91 (V): HA 4.460 4.460 4.607 -0.147 RESID 91 (V): C 175.910 175.910 174.002 1.908 RESID 91 (V): CA 60.780 60.780 60.687 0.093 RESID 91 (V): CB 32.020 32.020 33.969 -1.949 RESID 91 (V): H 9.090 9.090 8.636 0.454 RESID 92 (A): N 129.760 129.760 129.299 0.461 RESID 92 (A): HA 4.500 4.500 4.756 -0.256 RESID 92 (A): CA 50.850 50.850 48.595 2.255 RESID 92 (A): CB 18.050 18.050 19.433 -1.383 RESID 92 (A): H 8.680 8.680 8.440 0.240 RESID 93 (P): HA 4.160 4.160 4.065 0.095 RESID 93 (P): CA 65.400 65.400 65.096 0.304 RESID 93 (P): CB 31.940 31.940 31.609 0.331 RESID 94 (D): N 113.220 113.220 114.974 -1.754 RESID 94 (D): HA 4.420 4.420 4.462 -0.042 RESID 94 (D): C 176.980 176.980 177.479 -0.499 RESID 94 (D): CA 53.530 53.530 53.984 -0.454 RESID 94 (D): CB 39.580 39.580 39.859 -0.279 RESID 94 (D): H 7.890 7.890 7.801 0.089 RESID 95 (G): N 109.120 109.120 108.696 0.424 RESID 95 (G): C 174.440 174.440 174.227 0.213 RESID 95 (G): CA 44.560 44.560 45.125 -0.565 RESID 95 (G): H 8.500 8.500 8.173 0.327 RESID 96 (T): N 120.350 120.350 118.278 2.072 RESID 96 (T): HA 3.780 3.780 4.322 -0.542 RESID 96 (T): C 172.590 172.590 173.200 -0.610 RESID 96 (T): CA 64.660 64.660 61.903 2.757 RESID 96 (T): CB 68.330 68.330 70.152 -1.822 RESID 96 (T): H 8.100 8.100 8.419 -0.319 RESID 97 (T): N 122.660 122.660 121.187 1.473 RESID 97 (T): HA 4.590 4.590 4.804 -0.214 RESID 97 (T): C 173.000 173.000 173.305 -0.305 RESID 97 (T): CA 62.700 62.700 61.959 0.741 RESID 97 (T): CB 68.840 68.840 69.714 -0.874 RESID 97 (T): H 7.850 7.850 8.327 -0.477 RESID 98 (Y): N 122.890 122.890 124.895 -2.005 RESID 98 (Y): HA 4.940 4.940 5.092 -0.152 RESID 98 (Y): C 178.970 178.970 174.938 4.032 RESID 98 (Y): CA 56.510 56.510 56.118 0.392 RESID 98 (Y): CB 42.950 42.950 41.874 1.076 RESID 98 (Y): H 9.460 9.460 9.169 0.291 RESID 99 (A): N 121.760 121.760 123.787 -2.027 RESID 99 (A): HA 4.110 4.110 4.673 -0.563 RESID 99 (A): C 178.010 178.010 176.254 1.756 RESID 99 (A): CA 52.270 52.270 51.237 1.033 RESID 99 (A): CB 22.050 22.050 19.716 2.334 RESID 99 (A): H 9.110 9.110 8.947 0.163 RESID 100 (L): N 119.330 119.330 124.449 -5.119 RESID 100 (L): HA 4.470 4.470 4.247 0.223 RESID 100 (L): C 174.720 174.720 177.304 -2.584 RESID 100 (L): CA 54.140 54.140 56.495 -2.355 RESID 100 (L): CB 44.630 44.630 42.695 1.935 RESID 100 (L): H 8.950 8.950 8.293 0.657 RESID 101 (N): N 112.600 112.600 115.564 -2.964 RESID 101 (N): HA 4.920 4.920 4.806 0.114 RESID 101 (N): CA 49.930 49.930 51.287 -1.357 RESID 101 (N): CB 40.600 40.600 39.381 1.219 RESID 101 (N): H 7.550 7.550 7.619 -0.069 RESID 102 (D): HA 4.190 4.190 4.383 -0.193 RESID 102 (D): C 178.770 178.770 178.317 0.453 RESID 102 (D): CA 56.880 56.880 57.817 -0.937 RESID 102 (D): CB 39.980 39.980 40.567 -0.587 RESID 103 (R): N 119.370 119.370 119.972 -0.602 RESID 103 (R): HA 3.830 3.830 4.124 -0.294 RESID 103 (R): C 178.550 178.550 178.372 0.178 RESID 103 (R): CA 59.380 59.380 59.094 0.286 RESID 103 (R): CB 29.500 29.500 29.867 -0.367 RESID 103 (R): H 7.970 7.970 8.071 -0.101 RESID 104 (A): N 120.110 120.110 122.198 -2.088 RESID 104 (A): HA 4.210 4.210 4.084 0.126 RESID 104 (A): C 179.510 179.510 179.445 0.065 RESID 104 (A): CA 54.750 54.750 55.273 -0.523 RESID 104 (A): CB 19.670 19.670 18.400 1.270 RESID 104 (A): H 7.610 7.610 8.508 -0.898 RESID 105 (E): N 120.460 120.460 118.643 1.817 RESID 105 (E): HA 4.710 4.710 4.061 0.649 RESID 105 (E): C 181.710 181.710 179.654 2.056 RESID 105 (E): CA 58.680 58.680 58.882 -0.202 RESID 105 (E): CB 29.490 29.490 29.569 -0.079 RESID 105 (E): H 7.750 7.750 7.778 -0.028 RESID 106 (K): N 121.980 121.980 120.753 1.227 RESID 106 (K): HA 4.020 4.020 4.080 -0.060 RESID 106 (K): C 177.890 177.890 178.013 -0.123 RESID 106 (K): CA 58.470 58.470 58.705 -0.234 RESID 106 (K): CB 31.730 31.730 32.421 -0.691 RESID 106 (K): H 8.380 8.380 7.967 0.413 RESID 107 (A): N 119.850 119.850 118.974 0.876 RESID 107 (A): HA 4.260 4.260 4.246 0.014 RESID 107 (A): C 177.210 177.210 177.537 -0.327 RESID 107 (A): CA 52.270 52.270 52.131 0.139 RESID 107 (A): CB 18.740 18.740 18.877 -0.137 RESID 107 (A): H 7.400 7.400 7.608 -0.208 RESID 108 (G): N 104.560 104.560 106.015 -1.455 RESID 108 (G): C 174.300 174.300 174.523 -0.223 RESID 108 (G): CA 44.610 44.610 45.029 -0.419 RESID 108 (G): H 7.560 7.560 7.793 -0.233 RESID 109 (H): N 122.550 122.550 121.019 1.531 RESID 109 (H): HA 4.770 4.770 4.918 -0.148 RESID 109 (H): CA 54.580 54.580 53.960 0.620 RESID 109 (H): CB 29.590 29.590 30.376 -0.786 RESID 109 (H): H 7.590 7.590 7.651 -0.061 RESID 111 (P): HA 4.560 4.560 4.674 -0.114 RESID 111 (P): CA 62.730 62.730 62.163 0.567 RESID 111 (P): CB 32.800 32.800 33.068 -0.268 RESID 112 (I): N 119.770 119.770 120.175 -0.405 RESID 112 (I): HA 3.860 3.860 3.384 0.476 RESID 112 (I): C 172.800 172.800 177.450 -4.650 RESID 112 (I): CA 61.190 61.190 63.653 -2.463 RESID 112 (I): CB 40.440 40.440 37.645 2.795 RESID 112 (I): H 7.890 7.890 8.599 -0.709 RESID 113 (T): N 113.610 113.610 115.503 -1.893 RESID 113 (T): HA 3.010 3.010 3.949 -0.939 RESID 113 (T): CA 66.860 66.860 67.820 -0.960 RESID 113 (T): CB 66.920 66.920 67.373 -0.453 RESID 113 (T): H 7.070 7.070 8.468 -1.398 RESID 114 (P): HA 4.340 4.340 4.302 0.038 RESID 114 (P): CA 66.080 66.080 65.066 1.014 RESID 114 (P): CB 32.080 32.080 31.410 0.670 RESID 115 (I): N 134.770 134.770 109.634 25.136 RESID 115 (I): HA 4.610 4.610 4.486 0.124 RESID 115 (I): C 174.800 174.800 174.917 -0.117 RESID 115 (I): CA 60.000 60.000 59.992 0.008 RESID 115 (I): CB 37.860 37.860 37.968 -0.108 RESID 115 (I): H 7.510 7.510 7.659 -0.149 RESID 116 (R): N 120.890 120.890 123.740 -2.850 RESID 116 (R): HA 3.970 3.970 4.294 -0.324 RESID 116 (R): C 174.910 174.910 175.345 -0.435 RESID 116 (R): CA 57.780 57.780 55.298 2.482 RESID 116 (R): CB 31.870 31.870 30.625 1.245 RESID 116 (R): H 7.280 7.280 7.602 -0.322 RESID 117 (A): N 125.400 125.400 126.640 -1.240 RESID 117 (A): HA 4.230 4.230 4.614 -0.384 RESID 117 (A): C 176.290 176.290 176.123 0.167 RESID 117 (A): CA 50.780 50.780 50.611 0.168 RESID 117 (A): CB 20.290 20.290 21.569 -1.279 RESID 117 (A): H 8.150 8.150 8.449 -0.299 RESID 118 (K): N 119.890 119.890 120.678 -0.788 RESID 118 (K): HA 4.590 4.590 3.442 1.148 RESID 118 (K): C 177.400 177.400 175.677 1.723 RESID 118 (K): CA 55.670 55.670 55.359 0.311 RESID 118 (K): CB 34.510 34.510 32.305 2.205 RESID 118 (K): H 8.360 8.360 8.228 0.132 RESID 119 (G): N 108.630 108.630 110.688 -2.058 RESID 119 (G): CA 43.610 43.610 43.710 -0.100 RESID 119 (G): H 8.320 8.320 7.828 0.492 RESID 124 (Y): HA 4.900 4.900 4.696 0.204 RESID 124 (Y): C 177.430 177.430 176.249 1.181 RESID 124 (Y): CA 57.970 57.970 57.099 0.871 RESID 124 (Y): CB 38.650 38.650 40.874 -2.224 RESID 125 (I): N 123.670 123.670 122.174 1.496 RESID 125 (I): HA 3.840 3.840 4.085 -0.245 RESID 125 (I): CA 61.730 61.730 61.774 -0.044 RESID 125 (I): CB 38.510 38.510 38.310 0.200 RESID 125 (I): H 8.340 8.340 8.203 0.137 RESID 126 (S): HA 4.070 4.070 4.434 -0.364 RESID 126 (S): C 176.290 176.290 175.120 1.170 RESID 126 (S): CA 59.190 59.190 58.713 0.477 RESID 126 (S): CB 63.200 63.200 63.731 -0.531 RESID 127 (L): N 127.030 127.030 124.995 2.035 RESID 127 (L): HA 3.940 3.940 4.331 -0.391 RESID 127 (L): C 176.660 176.660 178.250 -1.590 RESID 127 (L): CA 55.110 55.110 54.523 0.587 RESID 127 (L): CB 42.930 42.930 41.559 1.371 RESID 127 (L): H 8.790 8.790 8.544 0.246 RESID 128 (G): N 106.600 106.600 108.918 -2.318 RESID 128 (G): CA 48.530 48.530 47.534 0.996 RESID 128 (G): H 8.450 8.450 8.320 0.130 RESID 129 (A): HA 4.230 4.230 4.076 0.154 RESID 129 (A): C 180.410 180.410 179.331 1.079 RESID 129 (A): CA 54.920 54.920 54.479 0.441 RESID 129 (A): CB 19.130 19.130 18.316 0.814 RESID 130 (L): N 122.550 122.550 120.605 1.945 RESID 130 (L): HA 3.920 3.920 4.047 -0.127 RESID 130 (L): C 179.020 179.020 178.490 0.530 RESID 130 (L): CA 57.630 57.630 57.347 0.283 RESID 130 (L): CB 42.140 42.140 41.635 0.505 RESID 130 (L): H 8.040 8.040 7.418 0.622 RESID 131 (L): N 121.910 121.910 119.511 2.399 RESID 131 (L): HA 3.920 3.920 3.912 0.008 RESID 131 (L): C 177.910 177.910 178.120 -0.210 RESID 131 (L): CA 58.570 58.570 58.294 0.276 RESID 131 (L): CB 40.720 40.720 41.496 -0.776 RESID 131 (L): H 9.060 9.060 7.852 1.208 RESID 132 (S): N 115.530 115.530 114.254 1.276 RESID 132 (S): HA 3.970 3.970 4.102 -0.132 RESID 132 (S): C 177.140 177.140 176.777 0.363 RESID 132 (S): CA 62.340 62.340 62.228 0.112 RESID 132 (S): CB 62.370 62.370 62.448 -0.078 RESID 132 (S): H 8.730 8.730 8.071 0.659 RESID 133 (T): N 116.960 116.960 118.850 -1.890 RESID 133 (T): HA 3.860 3.860 4.101 -0.241 RESID 133 (T): C 175.670 175.670 176.900 -1.230 RESID 133 (T): CA 66.930 66.930 66.750 0.180 RESID 133 (T): CB 68.880 68.880 68.447 0.433 RESID 133 (T): H 7.750 7.750 7.856 -0.106 RESID 134 (T): N 118.830 118.830 119.003 -0.173 RESID 134 (T): HA 3.780 3.780 4.092 -0.312 RESID 134 (T): C 176.750 176.750 176.457 0.293 RESID 134 (T): CA 67.650 67.650 66.826 0.824 RESID 134 (T): CB 67.560 67.560 68.447 -0.887 RESID 134 (T): H 7.570 7.570 7.760 -0.190 RESID 135 (L): N 121.420 121.420 121.881 -0.461 RESID 135 (L): HA 4.490 4.490 3.935 0.555 RESID 135 (L): C 180.050 180.050 178.980 1.070 RESID 135 (L): CA 57.010 57.010 58.267 -1.257 RESID 135 (L): CB 40.610 40.610 41.404 -0.794 RESID 135 (L): H 8.650 8.650 8.225 0.425 RESID 136 (N): N 117.010 117.010 117.475 -0.465 RESID 136 (N): HA 4.540 4.540 4.470 0.070 RESID 136 (N): C 175.980 175.980 177.839 -1.859 RESID 136 (N): CA 54.770 54.770 55.684 -0.914 RESID 136 (N): CB 38.440 38.440 38.292 0.148 RESID 136 (N): H 7.360 7.360 7.868 -0.508 RESID 137 (L): N 116.940 116.940 120.694 -3.754 RESID 137 (L): HA 4.160 4.160 3.987 0.173 RESID 137 (L): CA 55.430 55.430 57.746 -2.316 RESID 137 (L): CB 41.570 41.570 41.551 0.019 RESID 137 (L): H 7.810 7.810 7.612 0.198 RESID 138 (C): N 115.430 115.430 114.818 0.612 RESID 138 (C): HA 4.410 4.410 4.223 0.187 RESID 138 (C): CA 55.480 55.480 61.290 -5.810 RESID 138 (C): CB 41.200 41.200 26.447 14.754 RESID 138 (C): H 7.450 7.450 7.896 -0.446 RESID 139 (G): C 178.800 178.800 174.289 4.511 RESID 139 (G): CA 45.500 45.500 45.152 0.348 RESID 140 (K): N 119.830 119.830 121.839 -2.009 RESID 140 (K): HA 4.320 4.320 4.768 -0.448 RESID 140 (K): C 175.820 175.820 175.939 -0.119 RESID 140 (K): CA 55.680 55.680 54.896 0.784 RESID 140 (K): CB 32.800 32.800 33.477 -0.677 RESID 140 (K): H 7.760 7.760 7.534 0.226 N HA C CA CB H RESID 28 (D): -3.360 ----- -0.085 -0.278 -0.858 -0.257 RESID 29 (L): 0.507 ----- 0.606 0.734 -1.522 -0.139 RESID 30 (G): -4.434 ----- ----- -0.270 ----- -0.324 RESID 44 (P): ----- ----- ----- 1.270 -0.211 ----- RESID 45 (A): 1.085 ----- ----- 0.653 ----- 0.314 RESID 49 (P): ----- -0.090 ----- -0.299 -0.098 ----- RESID 50 (V): -1.675 -0.013 ----- 0.181 -0.310 -0.017 RESID 51 (P): ----- 0.043 ----- -0.328 -0.208 ----- RESID 52 (L): 3.180 0.201 ----- -0.931 0.400 0.131 RESID 53 (P): ----- -0.191 ----- -0.126 -0.245 ----- RESID 54 (S): 0.758 0.170 ----- -0.497 -0.445 0.170 RESID 55 (P): ----- 0.010 ----- 0.097 0.189 ----- RESID 57 (S): ----- 0.191 ----- -2.668 0.639 ----- RESID 58 (N): ----- 0.543 -1.537 -1.052 0.773 ----- RESID 59 (K): -0.692 0.411 1.287 -1.169 -0.079 -0.168 RESID 60 (Q): -1.403 -0.147 0.400 0.644 -0.142 0.646 RESID 61 (D): 4.048 0.221 -0.195 0.544 -0.705 -0.017 RESID 62 (I): -4.232 0.186 -2.125 0.435 0.829 0.564 RESID 63 (S): -1.914 0.168 -0.342 0.080 1.075 0.671 RESID 64 (E): 0.892 -0.178 -0.591 -0.257 -0.475 -0.245 RESID 65 (A): -2.467 0.116 -0.014 -1.241 0.182 -0.565 RESID 66 (N): -3.553 0.576 -2.413 -0.044 1.370 0.506 RESID 67 (L): -3.102 0.408 -0.217 -1.863 2.358 -0.449 RESID 68 (A): 5.413 0.146 -0.816 0.190 -0.035 0.878 RESID 69 (Y): 0.324 0.174 -1.880 -2.031 -0.758 -1.104 RESID 70 (L): 1.857 0.122 -0.551 -2.362 -0.524 0.162 RESID 71 (W): 1.918 0.067 ----- -1.992 -0.402 0.410 RESID 72 (P): ----- 0.202 ----- 0.362 -1.659 ----- RESID 73 (L): 1.362 0.721 -1.520 -0.219 0.868 -1.306 RESID 74 (T): -4.971 0.043 0.379 -1.707 -1.379 0.467 RESID 75 (V): -4.994 0.640 -0.904 -3.060 0.639 -1.057 RESID 76 (D): -4.025 -0.199 -1.219 -1.943 0.263 -0.316 RESID 77 (H): 1.323 0.407 -2.456 1.060 -2.384 -0.015 RESID 78 (G): -3.966 ----- -0.278 0.001 ----- -0.239 RESID 79 (T): 3.221 0.216 -0.848 -0.552 1.302 -0.409 RESID 80 (I): -1.448 0.064 0.155 -0.109 -0.297 0.320 RESID 81 (E): -4.446 -0.090 1.240 -0.151 -1.305 0.047 RESID 82 (C): 0.691 -0.163 -0.549 -4.968 16.828 -0.168 RESID 83 (L): 4.035 -0.193 ----- 0.757 -2.132 0.536 RESID 84 (P): ----- 0.119 ----- -2.049 0.172 ----- RESID 85 (S): 4.861 -0.555 0.002 0.354 0.681 -0.302 RESID 86 (D): -1.924 -0.219 0.715 -0.413 -1.622 0.196 RESID 87 (N): -0.100 -0.538 ----- 0.192 -1.389 -0.349 RESID 88 (A): ----- -0.320 -1.661 0.467 0.246 ----- RESID 89 (V): -1.288 -0.035 -0.770 -0.449 0.778 0.406 RESID 90 (F): -3.287 0.077 -0.687 0.185 1.639 -0.151 RESID 91 (V): 0.454 -0.147 1.908 0.093 -1.949 0.454 RESID 92 (A): 0.461 -0.256 ----- 2.255 -1.383 0.240 RESID 93 (P): ----- 0.095 ----- 0.304 0.331 ----- RESID 94 (D): -1.754 -0.042 -0.499 -0.454 -0.279 0.089 RESID 95 (G): 0.424 ----- 0.213 -0.565 ----- 0.327 RESID 96 (T): 2.072 -0.542 -0.610 2.757 -1.822 -0.319 RESID 97 (T): 1.473 -0.214 -0.305 0.741 -0.874 -0.477 RESID 98 (Y): -2.005 -0.152 4.032 0.392 1.076 0.291 RESID 99 (A): -2.027 -0.563 1.756 1.033 2.334 0.163 RESID 100 (L): -5.119 0.223 -2.584 -2.355 1.935 0.657 RESID 101 (N): -2.964 0.114 ----- -1.357 1.219 -0.069 RESID 102 (D): ----- -0.193 0.453 -0.937 -0.587 ----- RESID 103 (R): -0.602 -0.294 0.178 0.286 -0.367 -0.101 RESID 104 (A): -2.088 0.126 0.065 -0.523 1.270 -0.898 RESID 105 (E): 1.817 0.649 2.056 -0.202 -0.079 -0.028 RESID 106 (K): 1.227 -0.060 -0.123 -0.234 -0.691 0.413 RESID 107 (A): 0.876 0.014 -0.327 0.139 -0.137 -0.208 RESID 108 (G): -1.455 ----- -0.223 -0.419 ----- -0.233 RESID 109 (H): 1.531 -0.148 ----- 0.620 -0.786 -0.061 RESID 111 (P): ----- -0.114 ----- 0.567 -0.268 ----- RESID 112 (I): -0.405 0.476 -4.650 -2.463 2.795 -0.709 RESID 113 (T): -1.893 -0.939 ----- -0.960 -0.453 -1.398 RESID 114 (P): ----- 0.038 ----- 1.014 0.670 ----- RESID 115 (I): 25.136 0.124 -0.117 0.008 -0.108 -0.149 RESID 116 (R): -2.850 -0.324 -0.435 2.482 1.245 -0.322 RESID 117 (A): -1.240 -0.384 0.167 0.168 -1.279 -0.299 RESID 118 (K): -0.788 1.148 1.723 0.311 2.205 0.132 RESID 119 (G): -2.058 ----- ----- -0.100 ----- 0.492 RESID 124 (Y): ----- 0.204 1.181 0.871 -2.224 ----- RESID 125 (I): 1.496 -0.245 ----- -0.044 0.200 0.137 RESID 126 (S): ----- -0.364 1.170 0.477 -0.531 ----- RESID 127 (L): 2.035 -0.391 -1.590 0.587 1.371 0.246 RESID 128 (G): -2.318 ----- ----- 0.996 ----- 0.130 RESID 129 (A): ----- 0.154 1.079 0.441 0.814 ----- RESID 130 (L): 1.945 -0.127 0.530 0.283 0.505 0.622 RESID 131 (L): 2.399 0.008 -0.210 0.276 -0.776 1.208 RESID 132 (S): 1.276 -0.132 0.363 0.112 -0.078 0.659 RESID 133 (T): -1.890 -0.241 -1.230 0.180 0.433 -0.106 RESID 134 (T): -0.173 -0.312 0.293 0.824 -0.887 -0.190 RESID 135 (L): -0.461 0.555 1.070 -1.257 -0.794 0.425 RESID 136 (N): -0.465 0.070 -1.859 -0.914 0.148 -0.508 RESID 137 (L): -3.754 0.173 ----- -2.316 0.019 0.198 RESID 138 (C): 0.612 0.187 ----- -5.810 14.754 -0.446 RESID 139 (G): ----- ----- 4.511 0.348 ----- ----- RESID 140 (K): -2.009 -0.448 -0.119 0.784 -0.677 0.226 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 73 Average Difference: 0.204 +/- 3.885 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 90 Average Difference: -0.023 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.442 ppm Count: 63 Average Difference: 0.143 +/- 1.447 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 92 Average Difference: 0.285 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 2.666 ppm Count: 84 Average Difference: -0.342 +/- 2.660 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 73 Average Difference: 0.008 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (P): CA 63.230 63.230 63.136 0.094 RESID 27 (P): CB 32.050 32.050 31.220 0.830 RESID 28 (D): N 120.030 120.030 123.677 -3.647 RESID 28 (D): C 176.130 176.130 175.069 1.061 RESID 28 (D): CA 54.170 54.170 53.197 0.973 RESID 28 (D): CB 40.860 40.860 41.771 -0.911 RESID 28 (D): H 8.260 8.260 8.285 -0.025 RESID 29 (L): N 123.030 123.030 120.886 2.144 RESID 29 (L): C 177.870 177.870 177.642 0.228 RESID 29 (L): CA 55.160 55.160 54.426 0.734 RESID 29 (L): CB 42.270 42.270 42.907 -0.637 RESID 29 (L): H 8.120 8.120 8.298 -0.178 RESID 30 (G): N 109.350 109.350 110.242 -0.892 RESID 30 (G): CA 45.340 45.340 45.063 0.277 RESID 30 (G): H 8.410 8.410 8.525 -0.115 RESID 44 (P): CA 63.590 63.590 62.970 0.620 RESID 44 (P): CB 31.990 31.990 32.340 -0.350 RESID 45 (A): N 122.140 122.140 121.657 0.483 RESID 45 (A): CA 52.670 52.670 51.663 1.007 RESID 45 (A): H 8.350 8.350 8.216 0.134 RESID 49 (P): HA 4.300 4.300 4.362 -0.062 RESID 49 (P): CA 62.950 62.950 63.273 -0.323 RESID 49 (P): CB 31.990 31.990 31.961 0.029 RESID 50 (V): N 124.190 124.190 125.708 -1.518 RESID 50 (V): HA 4.320 4.320 4.298 0.022 RESID 50 (V): CA 59.850 59.850 59.505 0.345 RESID 50 (V): CB 32.480 32.480 32.234 0.246 RESID 50 (V): H 8.070 8.070 7.899 0.171 RESID 51 (P): HA 4.350 4.350 4.304 0.046 RESID 51 (P): CA 62.930 62.930 63.400 -0.470 RESID 51 (P): CB 31.980 31.980 32.099 -0.118 RESID 52 (L): N 124.500 124.500 122.438 2.062 RESID 52 (L): HA 4.490 4.490 4.276 0.214 RESID 52 (L): CA 52.890 52.890 53.780 -0.890 RESID 52 (L): CB 42.190 42.190 41.805 0.385 RESID 52 (L): H 8.360 8.360 8.221 0.139 RESID 53 (P): HA 4.410 4.410 4.581 -0.171 RESID 53 (P): CA 62.330 62.330 62.330 0.001 RESID 53 (P): CB 31.990 31.990 32.340 -0.350 RESID 54 (S): N 117.380 117.380 116.767 0.613 RESID 54 (S): HA 4.600 4.600 4.397 0.203 RESID 54 (S): CA 56.710 56.710 57.199 -0.489 RESID 54 (S): CB 62.500 62.500 62.785 -0.285 RESID 54 (S): H 8.400 8.400 8.243 0.157 RESID 55 (P): HA 4.550 4.550 4.530 0.020 RESID 55 (P): CA 62.540 62.540 62.468 0.072 RESID 55 (P): CB 32.620 32.620 32.199 0.421 RESID 57 (S): HA 4.420 4.420 4.276 0.144 RESID 57 (S): CA 57.580 57.580 60.078 -2.498 RESID 57 (S): CB 63.780 63.780 63.139 0.641 RESID 58 (N): HA 4.990 4.990 4.265 0.725 RESID 58 (N): C 172.230 172.230 173.640 -1.410 RESID 58 (N): CA 53.670 53.670 54.745 -1.075 RESID 58 (N): CB 37.850 37.850 37.697 0.153 RESID 59 (K): N 117.660 117.660 117.785 -0.125 RESID 59 (K): HA 5.360 5.360 5.035 0.325 RESID 59 (K): C 175.120 175.120 173.822 1.298 RESID 59 (K): CA 54.860 54.860 55.928 -1.068 RESID 59 (K): CB 36.450 36.450 36.643 -0.193 RESID 59 (K): H 7.640 7.640 7.772 -0.132 RESID 60 (Q): N 120.680 120.680 121.281 -0.601 RESID 60 (Q): HA 4.490 4.490 4.665 -0.175 RESID 60 (Q): C 173.640 173.640 173.340 0.300 RESID 60 (Q): CA 55.480 55.480 54.602 0.877 RESID 60 (Q): CB 33.990 33.990 34.161 -0.171 RESID 60 (Q): H 8.930 8.930 8.409 0.521 RESID 61 (D): N 126.170 126.170 121.341 4.829 RESID 61 (D): HA 5.050 5.050 4.855 0.195 RESID 61 (D): C 175.000 175.000 175.205 -0.205 RESID 61 (D): CA 54.880 54.880 54.314 0.566 RESID 61 (D): CB 40.770 40.770 41.573 -0.803 RESID 61 (D): H 8.540 8.540 8.592 -0.052 RESID 62 (I): N 121.100 121.100 125.431 -4.331 RESID 62 (I): HA 4.780 4.780 4.537 0.243 RESID 62 (I): C 171.480 171.480 173.546 -2.066 RESID 62 (I): CA 60.090 60.090 59.481 0.609 RESID 62 (I): CB 43.140 43.140 42.332 0.808 RESID 62 (I): H 8.970 8.970 8.371 0.599 RESID 63 (S): N 119.430 119.430 121.981 -2.551 RESID 63 (S): HA 4.680 4.680 4.575 0.105 RESID 63 (S): C 174.030 174.030 174.585 -0.555 RESID 63 (S): CA 56.550 56.550 56.123 0.427 RESID 63 (S): CB 67.320 67.320 65.906 1.414 RESID 63 (S): H 8.520 8.520 8.122 0.398 RESID 64 (E): N 121.250 121.250 119.587 1.663 RESID 64 (E): HA 2.770 2.770 3.017 -0.247 RESID 64 (E): C 177.190 177.190 177.939 -0.749 RESID 64 (E): CA 58.590 58.590 58.847 -0.257 RESID 64 (E): CB 28.140 28.140 28.642 -0.502 RESID 64 (E): H 7.400 7.400 7.626 -0.226 RESID 65 (A): N 119.250 119.250 121.480 -2.230 RESID 65 (A): HA 3.860 3.860 3.839 0.021 RESID 65 (A): C 179.630 179.630 179.328 0.302 RESID 65 (A): CA 53.810 53.810 55.048 -1.238 RESID 65 (A): CB 18.400 18.400 18.206 0.194 RESID 65 (A): H 7.700 7.700 8.303 -0.603 RESID 66 (N): N 112.360 112.360 115.217 -2.857 RESID 66 (N): HA 5.030 5.030 4.599 0.431 RESID 66 (N): C 174.580 174.580 176.786 -2.206 RESID 66 (N): CA 55.550 55.550 55.751 -0.201 RESID 66 (N): CB 39.930 39.930 38.738 1.192 RESID 66 (N): H 7.960 7.960 7.313 0.647 RESID 67 (L): N 115.390 115.390 117.674 -2.284 RESID 67 (L): HA 4.650 4.650 4.465 0.185 RESID 67 (L): C 176.500 176.500 176.364 0.136 RESID 67 (L): CA 54.350 54.350 55.119 -0.769 RESID 67 (L): CB 44.670 44.670 42.148 2.522 RESID 67 (L): H 7.050 7.050 7.518 -0.468 RESID 68 (A): N 125.680 125.680 121.692 3.988 RESID 68 (A): HA 3.890 3.890 3.926 -0.036 RESID 68 (A): C 177.480 177.480 177.471 0.009 RESID 68 (A): CA 53.550 53.550 54.060 -0.511 RESID 68 (A): CB 17.150 17.150 17.419 -0.269 RESID 68 (A): H 8.880 8.880 7.941 0.939 RESID 69 (Y): N 119.780 119.780 121.454 -1.674 RESID 69 (Y): HA 4.490 4.490 4.269 0.221 RESID 69 (Y): C 175.340 175.340 176.685 -1.345 RESID 69 (Y): CA 58.640 58.640 61.041 -2.401 RESID 69 (Y): CB 37.280 37.280 38.323 -1.043 RESID 69 (Y): H 7.420 7.420 8.581 -1.161 RESID 70 (L): N 118.820 118.820 117.047 1.773 RESID 70 (L): HA 4.290 4.290 4.114 0.176 RESID 70 (L): C 176.770 176.770 177.419 -0.649 RESID 70 (L): CA 53.880 53.880 55.801 -1.921 RESID 70 (L): CB 41.300 41.300 41.669 -0.369 RESID 70 (L): H 7.690 7.690 7.556 0.134 RESID 71 (W): N 124.110 124.110 122.449 1.661 RESID 71 (W): HA 4.590 4.590 4.511 0.079 RESID 71 (W): CA 54.150 54.150 55.955 -1.805 RESID 71 (W): CB 30.210 30.210 30.309 -0.099 RESID 71 (W): H 8.130 8.130 7.538 0.592 RESID 72 (P): HA 4.580 4.580 4.274 0.306 RESID 72 (P): CA 63.590 63.590 63.127 0.463 RESID 72 (P): CB 31.060 31.060 32.721 -1.661 RESID 73 (L): N 118.760 118.760 117.741 1.019 RESID 73 (L): HA 5.400 5.400 4.576 0.824 RESID 73 (L): C 176.620 176.620 178.329 -1.709 RESID 73 (L): CA 53.050 53.050 53.671 -0.621 RESID 73 (L): CB 44.260 44.260 42.966 1.294 RESID 73 (L): H 5.190 5.190 6.604 -1.414 RESID 74 (T): N 110.120 110.120 115.387 -5.267 RESID 74 (T): HA 4.250 4.250 4.192 0.058 RESID 74 (T): C 176.080 176.080 175.494 0.586 RESID 74 (T): CA 62.690 62.690 64.150 -1.460 RESID 74 (T): CB 67.930 67.930 69.166 -1.236 RESID 74 (T): H 9.010 9.010 8.585 0.425 RESID 75 (V): N 113.030 113.030 118.695 -5.665 RESID 75 (V): HA 4.810 4.810 4.214 0.596 RESID 75 (V): C 176.010 176.010 177.231 -1.221 RESID 75 (V): CA 59.100 59.100 61.283 -2.183 RESID 75 (V): CB 33.220 33.220 32.732 0.488 RESID 75 (V): H 6.660 6.660 7.603 -0.943 RESID 76 (D): N 119.590 119.590 121.432 -1.842 RESID 76 (D): HA 4.490 4.490 4.511 -0.021 RESID 76 (D): C 175.060 175.060 175.974 -0.914 RESID 76 (D): CA 55.110 55.110 56.665 -1.555 RESID 76 (D): CB 41.300 41.300 40.860 0.440 RESID 76 (D): H 8.770 8.770 8.982 -0.212 RESID 77 (H): N 113.300 113.300 113.644 -0.344 RESID 77 (H): HA 5.090 5.090 4.734 0.356 RESID 77 (H): C 171.370 171.370 173.708 -2.338 RESID 77 (H): CA 55.590 55.590 55.009 0.581 RESID 77 (H): CB 30.190 30.190 32.785 -2.595 RESID 77 (H): H 7.650 7.650 7.599 0.051 RESID 78 (G): N 101.350 101.350 105.787 -4.437 RESID 78 (G): C 172.110 172.110 172.104 0.006 RESID 78 (G): CA 45.810 45.810 45.835 -0.025 RESID 78 (G): H 8.450 8.450 8.863 -0.413 RESID 79 (T): N 120.230 120.230 117.378 2.852 RESID 79 (T): HA 5.110 5.110 4.907 0.203 RESID 79 (T): C 172.920 172.920 173.842 -0.922 RESID 79 (T): CA 61.480 61.480 61.773 -0.293 RESID 79 (T): CB 72.130 72.130 70.919 1.211 RESID 79 (T): H 8.080 8.080 8.525 -0.445 RESID 80 (I): N 119.620 119.620 120.590 -0.970 RESID 80 (I): HA 5.140 5.140 4.973 0.167 RESID 80 (I): C 174.340 174.340 173.971 0.369 RESID 80 (I): CA 59.350 59.350 59.296 0.054 RESID 80 (I): CB 39.550 39.550 40.370 -0.820 RESID 80 (I): H 8.970 8.970 8.738 0.232 RESID 81 (E): N 119.960 119.960 125.423 -5.463 RESID 81 (E): HA 5.000 5.000 5.108 -0.108 RESID 81 (E): C 176.130 176.130 174.489 1.641 RESID 81 (E): CA 54.560 54.560 54.740 -0.180 RESID 81 (E): CB 33.390 33.390 34.524 -1.134 RESID 81 (E): H 8.350 8.350 8.327 0.023 RESID 82 (C): N 123.110 123.110 124.475 -1.365 RESID 82 (C): HA 4.930 4.930 5.165 -0.235 RESID 82 (C): C 174.430 174.430 175.044 -0.614 RESID 82 (C): CA 54.240 54.240 59.163 -4.923 RESID 82 (C): CB 43.720 43.720 26.936 16.784 RESID 82 (C): H 8.220 8.220 8.399 -0.179 RESID 83 (L): N 131.660 131.660 127.392 4.268 RESID 83 (L): HA 4.530 4.530 4.695 -0.165 RESID 83 (L): CA 53.900 53.900 53.308 0.592 RESID 83 (L): CB 40.200 40.200 42.540 -2.340 RESID 83 (L): H 8.910 8.910 8.227 0.683 RESID 84 (P): HA 4.370 4.370 4.230 0.140 RESID 84 (P): CA 63.190 63.190 65.273 -2.083 RESID 84 (P): CB 31.930 31.930 31.821 0.109 RESID 85 (S): N 117.620 117.620 111.777 5.843 RESID 85 (S): HA 3.870 3.870 4.341 -0.471 RESID 85 (S): C 174.350 174.350 174.548 -0.198 RESID 85 (S): CA 58.970 58.970 58.131 0.839 RESID 85 (S): CB 63.820 63.820 62.965 0.855 RESID 85 (S): H 7.660 7.660 7.940 -0.280 RESID 86 (D): N 117.590 117.590 117.952 -0.362 RESID 86 (D): HA 4.140 4.140 4.305 -0.165 RESID 86 (D): C 174.480 174.480 174.303 0.177 RESID 86 (D): CA 54.980 54.980 55.714 -0.734 RESID 86 (D): CB 37.850 37.850 38.639 -0.789 RESID 86 (D): H 8.490 8.490 8.375 0.115 RESID 87 (N): N 117.160 117.160 116.854 0.306 RESID 87 (N): HA 4.530 4.530 5.034 -0.504 RESID 87 (N): CA 52.480 52.480 51.721 0.759 RESID 87 (N): CB 40.040 40.040 41.158 -1.118 RESID 87 (N): H 7.260 7.260 7.880 -0.620 RESID 88 (A): HA 4.730 4.730 4.730 0.000 RESID 88 (A): C 174.620 174.620 176.241 -1.621 RESID 88 (A): CA 51.230 51.230 51.004 0.226 RESID 88 (A): CB 20.540 20.540 20.163 0.377 RESID 89 (V): N 116.580 116.580 117.923 -1.343 RESID 89 (V): HA 5.100 5.100 5.153 -0.053 RESID 89 (V): C 172.750 172.750 173.544 -0.794 RESID 89 (V): CA 58.980 58.980 59.457 -0.477 RESID 89 (V): CB 36.220 36.220 35.408 0.812 RESID 89 (V): H 8.740 8.740 8.332 0.408 RESID 90 (F): N 120.300 120.300 123.763 -3.463 RESID 90 (F): HA 5.150 5.150 5.072 0.078 RESID 90 (F): C 172.910 172.910 173.673 -0.763 RESID 90 (F): CA 55.800 55.800 55.656 0.144 RESID 90 (F): CB 43.650 43.650 42.096 1.554 RESID 90 (F): H 8.950 8.950 9.084 -0.134 RESID 91 (V): N 129.020 129.020 127.866 1.154 RESID 91 (V): HA 4.460 4.460 4.681 -0.221 RESID 91 (V): C 175.910 175.910 174.010 1.900 RESID 91 (V): CA 60.780 60.780 60.641 0.139 RESID 91 (V): CB 32.020 32.020 33.824 -1.804 RESID 91 (V): H 9.090 9.090 8.669 0.421 RESID 92 (A): N 129.760 129.760 129.998 -0.238 RESID 92 (A): HA 4.500 4.500 4.744 -0.244 RESID 92 (A): CA 50.850 50.850 48.792 2.058 RESID 92 (A): CB 18.050 18.050 19.580 -1.530 RESID 92 (A): H 8.680 8.680 8.444 0.236 RESID 93 (P): HA 4.160 4.160 4.074 0.086 RESID 93 (P): CA 65.400 65.400 65.180 0.220 RESID 93 (P): CB 31.940 31.940 31.308 0.632 RESID 94 (D): N 113.220 113.220 115.291 -2.071 RESID 94 (D): HA 4.420 4.420 4.461 -0.041 RESID 94 (D): C 176.980 176.980 177.762 -0.782 RESID 94 (D): CA 53.530 53.530 53.684 -0.154 RESID 94 (D): CB 39.580 39.580 39.399 0.181 RESID 94 (D): H 7.890 7.890 8.071 -0.181 RESID 95 (G): N 109.120 109.120 109.149 -0.029 RESID 95 (G): C 174.440 174.440 174.575 -0.135 RESID 95 (G): CA 44.560 44.560 45.187 -0.627 RESID 95 (G): H 8.500 8.500 8.100 0.400 RESID 96 (T): N 120.350 120.350 118.181 2.169 RESID 96 (T): HA 3.780 3.780 4.365 -0.585 RESID 96 (T): C 172.590 172.590 173.404 -0.814 RESID 96 (T): CA 64.660 64.660 62.505 2.155 RESID 96 (T): CB 68.330 68.330 70.082 -1.752 RESID 96 (T): H 8.100 8.100 8.496 -0.396 RESID 97 (T): N 122.660 122.660 121.626 1.034 RESID 97 (T): HA 4.590 4.590 4.727 -0.137 RESID 97 (T): C 173.000 173.000 173.081 -0.081 RESID 97 (T): CA 62.700 62.700 61.624 1.075 RESID 97 (T): CB 68.840 68.840 69.806 -0.966 RESID 97 (T): H 7.850 7.850 8.332 -0.482 RESID 98 (Y): N 122.890 122.890 124.562 -1.672 RESID 98 (Y): HA 4.940 4.940 5.077 -0.137 RESID 98 (Y): C 178.970 178.970 174.918 4.052 RESID 98 (Y): CA 56.510 56.510 56.235 0.275 RESID 98 (Y): CB 42.950 42.950 41.930 1.020 RESID 98 (Y): H 9.460 9.460 9.129 0.331 RESID 99 (A): N 121.760 121.760 123.652 -1.892 RESID 99 (A): HA 4.110 4.110 4.691 -0.581 RESID 99 (A): C 178.010 178.010 176.275 1.735 RESID 99 (A): CA 52.270 52.270 51.261 1.008 RESID 99 (A): CB 22.050 22.050 19.694 2.356 RESID 99 (A): H 9.110 9.110 8.915 0.195 RESID 100 (L): N 119.330 119.330 124.588 -5.258 RESID 100 (L): HA 4.470 4.470 4.245 0.225 RESID 100 (L): C 174.720 174.720 177.318 -2.598 RESID 100 (L): CA 54.140 54.140 56.505 -2.365 RESID 100 (L): CB 44.630 44.630 42.680 1.950 RESID 100 (L): H 8.950 8.950 8.300 0.650 RESID 101 (N): N 112.600 112.600 115.651 -3.051 RESID 101 (N): HA 4.920 4.920 4.797 0.123 RESID 101 (N): CA 49.930 49.930 51.373 -1.443 RESID 101 (N): CB 40.600 40.600 39.503 1.097 RESID 101 (N): H 7.550 7.550 7.571 -0.021 RESID 102 (D): HA 4.190 4.190 4.344 -0.154 RESID 102 (D): C 178.770 178.770 178.134 0.636 RESID 102 (D): CA 56.880 56.880 57.438 -0.558 RESID 102 (D): CB 39.980 39.980 40.488 -0.508 RESID 103 (R): N 119.370 119.370 120.911 -1.541 RESID 103 (R): HA 3.830 3.830 4.123 -0.293 RESID 103 (R): C 178.550 178.550 178.435 0.115 RESID 103 (R): CA 59.380 59.380 58.873 0.507 RESID 103 (R): CB 29.500 29.500 29.892 -0.392 RESID 103 (R): H 7.970 7.970 7.905 0.065 RESID 104 (A): N 120.110 120.110 122.117 -2.007 RESID 104 (A): HA 4.210 4.210 4.072 0.138 RESID 104 (A): C 179.510 179.510 179.407 0.103 RESID 104 (A): CA 54.750 54.750 55.251 -0.501 RESID 104 (A): CB 19.670 19.670 18.395 1.275 RESID 104 (A): H 7.610 7.610 8.512 -0.902 RESID 105 (E): N 120.460 120.460 118.375 2.085 RESID 105 (E): HA 4.710 4.710 4.091 0.619 RESID 105 (E): C 181.710 181.710 179.869 1.841 RESID 105 (E): CA 58.680 58.680 58.911 -0.231 RESID 105 (E): CB 29.490 29.490 29.524 -0.035 RESID 105 (E): H 7.750 7.750 7.745 0.005 RESID 106 (K): N 121.980 121.980 119.304 2.676 RESID 106 (K): HA 4.020 4.020 4.074 -0.054 RESID 106 (K): C 177.890 177.890 178.312 -0.422 RESID 106 (K): CA 58.470 58.470 58.475 -0.005 RESID 106 (K): CB 31.730 31.730 31.647 0.083 RESID 106 (K): H 8.380 8.380 7.933 0.447 RESID 107 (A): N 119.850 119.850 119.280 0.570 RESID 107 (A): HA 4.260 4.260 4.233 0.027 RESID 107 (A): C 177.210 177.210 177.733 -0.523 RESID 107 (A): CA 52.270 52.270 51.993 0.277 RESID 107 (A): CB 18.740 18.740 18.583 0.157 RESID 107 (A): H 7.400 7.400 7.621 -0.221 RESID 108 (G): N 104.560 104.560 105.844 -1.284 RESID 108 (G): C 174.300 174.300 174.553 -0.253 RESID 108 (G): CA 44.610 44.610 45.023 -0.413 RESID 108 (G): H 7.560 7.560 7.780 -0.220 RESID 109 (H): N 122.550 122.550 121.084 1.466 RESID 109 (H): HA 4.770 4.770 4.905 -0.135 RESID 109 (H): CA 54.580 54.580 53.838 0.742 RESID 109 (H): CB 29.590 29.590 30.255 -0.665 RESID 109 (H): H 7.590 7.590 7.640 -0.050 RESID 111 (P): HA 4.560 4.560 4.672 -0.112 RESID 111 (P): CA 62.730 62.730 62.203 0.527 RESID 111 (P): CB 32.800 32.800 33.057 -0.257 RESID 112 (I): N 119.770 119.770 120.776 -1.006 RESID 112 (I): HA 3.860 3.860 3.358 0.502 RESID 112 (I): C 172.800 172.800 177.500 -4.700 RESID 112 (I): CA 61.190 61.190 63.500 -2.310 RESID 112 (I): CB 40.440 40.440 37.388 3.052 RESID 112 (I): H 7.890 7.890 8.615 -0.725 RESID 113 (T): N 113.610 113.610 116.077 -2.467 RESID 113 (T): HA 3.010 3.010 3.995 -0.985 RESID 113 (T): CA 66.860 66.860 67.847 -0.987 RESID 113 (T): CB 66.920 66.920 67.258 -0.338 RESID 113 (T): H 7.070 7.070 8.527 -1.457 RESID 114 (P): HA 4.340 4.340 4.332 0.008 RESID 114 (P): CA 66.080 66.080 65.118 0.962 RESID 114 (P): CB 32.080 32.080 31.479 0.601 RESID 115 (I): N 134.770 134.770 109.779 24.991 RESID 115 (I): HA 4.610 4.610 4.390 0.220 RESID 115 (I): C 174.800 174.800 174.940 -0.140 RESID 115 (I): CA 60.000 60.000 59.994 0.006 RESID 115 (I): CB 37.860 37.860 37.685 0.175 RESID 115 (I): H 7.510 7.510 7.649 -0.139 RESID 116 (R): N 120.890 120.890 122.141 -1.251 RESID 116 (R): HA 3.970 3.970 4.122 -0.152 RESID 116 (R): C 174.910 174.910 175.787 -0.877 RESID 116 (R): CA 57.780 57.780 55.883 1.897 RESID 116 (R): CB 31.870 31.870 31.387 0.483 RESID 116 (R): H 7.280 7.280 7.528 -0.248 RESID 117 (A): N 125.400 125.400 128.077 -2.677 RESID 117 (A): HA 4.230 4.230 4.334 -0.104 RESID 117 (A): C 176.290 176.290 175.762 0.528 RESID 117 (A): CA 50.780 50.780 51.181 -0.401 RESID 117 (A): CB 20.290 20.290 20.729 -0.439 RESID 117 (A): H 8.150 8.150 8.365 -0.215 RESID 118 (K): N 119.890 119.890 122.465 -2.575 RESID 118 (K): HA 4.590 4.590 3.681 0.909 RESID 118 (K): C 177.400 177.400 176.423 0.977 RESID 118 (K): CA 55.670 55.670 55.160 0.510 RESID 118 (K): CB 34.510 34.510 33.418 1.092 RESID 118 (K): H 8.360 8.360 8.273 0.087 RESID 119 (G): N 108.630 108.630 111.938 -3.308 RESID 119 (G): CA 43.610 43.610 43.419 0.191 RESID 119 (G): H 8.320 8.320 7.952 0.368 RESID 124 (Y): HA 4.900 4.900 4.746 0.154 RESID 124 (Y): C 177.430 177.430 176.467 0.963 RESID 124 (Y): CA 57.970 57.970 57.264 0.706 RESID 124 (Y): CB 38.650 38.650 40.581 -1.931 RESID 125 (I): N 123.670 123.670 122.651 1.019 RESID 125 (I): HA 3.840 3.840 4.150 -0.310 RESID 125 (I): CA 61.730 61.730 61.407 0.323 RESID 125 (I): CB 38.510 38.510 38.258 0.252 RESID 125 (I): H 8.340 8.340 8.024 0.316 RESID 126 (S): HA 4.070 4.070 4.383 -0.313 RESID 126 (S): C 176.290 176.290 174.991 1.299 RESID 126 (S): CA 59.190 59.190 59.070 0.120 RESID 126 (S): CB 63.200 63.200 63.829 -0.629 RESID 127 (L): N 127.030 127.030 124.179 2.851 RESID 127 (L): HA 3.940 3.940 4.362 -0.422 RESID 127 (L): C 176.660 176.660 178.198 -1.538 RESID 127 (L): CA 55.110 55.110 54.646 0.464 RESID 127 (L): CB 42.930 42.930 41.603 1.327 RESID 127 (L): H 8.790 8.790 8.390 0.400 RESID 128 (G): N 106.600 106.600 108.939 -2.339 RESID 128 (G): CA 48.530 48.530 47.629 0.901 RESID 128 (G): H 8.450 8.450 8.293 0.157 RESID 129 (A): HA 4.230 4.230 4.041 0.189 RESID 129 (A): C 180.410 180.410 179.228 1.182 RESID 129 (A): CA 54.920 54.920 54.566 0.354 RESID 129 (A): CB 19.130 19.130 18.302 0.828 RESID 130 (L): N 122.550 122.550 120.601 1.949 RESID 130 (L): HA 3.920 3.920 4.048 -0.128 RESID 130 (L): C 179.020 179.020 178.491 0.529 RESID 130 (L): CA 57.630 57.630 57.380 0.250 RESID 130 (L): CB 42.140 42.140 41.632 0.508 RESID 130 (L): H 8.040 8.040 7.435 0.605 RESID 131 (L): N 121.910 121.910 119.755 2.155 RESID 131 (L): HA 3.920 3.920 3.891 0.029 RESID 131 (L): C 177.910 177.910 178.248 -0.338 RESID 131 (L): CA 58.570 58.570 58.216 0.354 RESID 131 (L): CB 40.720 40.720 41.533 -0.813 RESID 131 (L): H 9.060 9.060 7.830 1.230 RESID 132 (S): N 115.530 115.530 114.733 0.797 RESID 132 (S): HA 3.970 3.970 4.098 -0.128 RESID 132 (S): C 177.140 177.140 176.873 0.267 RESID 132 (S): CA 62.340 62.340 62.219 0.120 RESID 132 (S): CB 62.370 62.370 62.803 -0.433 RESID 132 (S): H 8.730 8.730 8.151 0.579 RESID 133 (T): N 116.960 116.960 118.157 -1.197 RESID 133 (T): HA 3.860 3.860 4.087 -0.227 RESID 133 (T): C 175.670 175.670 176.844 -1.174 RESID 133 (T): CA 66.930 66.930 66.755 0.175 RESID 133 (T): CB 68.880 68.880 68.524 0.356 RESID 133 (T): H 7.750 7.750 7.811 -0.061 RESID 134 (T): N 118.830 118.830 118.962 -0.132 RESID 134 (T): HA 3.780 3.780 4.096 -0.316 RESID 134 (T): C 176.750 176.750 176.471 0.279 RESID 134 (T): CA 67.650 67.650 66.852 0.798 RESID 134 (T): CB 67.560 67.560 68.477 -0.917 RESID 134 (T): H 7.570 7.570 7.758 -0.188 RESID 135 (L): N 121.420 121.420 121.882 -0.462 RESID 135 (L): HA 4.490 4.490 3.959 0.531 RESID 135 (L): C 180.050 180.050 178.840 1.210 RESID 135 (L): CA 57.010 57.010 58.169 -1.159 RESID 135 (L): CB 40.610 40.610 41.239 -0.629 RESID 135 (L): H 8.650 8.650 8.256 0.394 RESID 136 (N): N 117.010 117.010 118.057 -1.047 RESID 136 (N): HA 4.540 4.540 4.443 0.097 RESID 136 (N): C 175.980 175.980 178.250 -2.270 RESID 136 (N): CA 54.770 54.770 56.453 -1.683 RESID 136 (N): CB 38.440 38.440 38.811 -0.371 RESID 136 (N): H 7.360 7.360 7.764 -0.404 RESID 137 (L): N 116.940 116.940 120.938 -3.998 RESID 137 (L): HA 4.160 4.160 4.027 0.133 RESID 137 (L): CA 55.430 55.430 57.545 -2.115 RESID 137 (L): CB 41.570 41.570 41.691 -0.121 RESID 137 (L): H 7.810 7.810 7.637 0.173 RESID 138 (C): N 115.430 115.430 115.080 0.350 RESID 138 (C): HA 4.410 4.410 4.244 0.166 RESID 138 (C): CA 55.480 55.480 60.923 -5.443 RESID 138 (C): CB 41.200 41.200 26.439 14.761 RESID 138 (C): H 7.450 7.450 7.801 -0.351 RESID 139 (G): C 178.800 178.800 173.758 5.042 RESID 139 (G): CA 45.500 45.500 44.724 0.776 RESID 140 (K): N 119.830 119.830 121.255 -1.425 RESID 140 (K): HA 4.320 4.320 4.129 0.191 RESID 140 (K): C 175.820 175.820 176.386 -0.566 RESID 140 (K): CA 55.680 55.680 57.268 -1.588 RESID 140 (K): CB 32.800 32.800 32.416 0.384 RESID 140 (K): H 7.760 7.760 7.516 0.244 N HA C CA CB H RESID 28 (D): -3.647 ----- 1.061 0.973 -0.911 -0.025 RESID 29 (L): 2.144 ----- 0.228 0.734 -0.637 -0.178 RESID 30 (G): -0.892 ----- ----- 0.277 ----- -0.115 RESID 44 (P): ----- ----- ----- 0.620 -0.350 ----- RESID 45 (A): 0.483 ----- ----- 1.007 ----- 0.134 RESID 49 (P): ----- -0.062 ----- -0.323 0.029 ----- RESID 50 (V): -1.518 0.022 ----- 0.345 0.246 0.171 RESID 51 (P): ----- 0.046 ----- -0.470 -0.118 ----- RESID 52 (L): 2.062 0.214 ----- -0.890 0.385 0.139 RESID 53 (P): ----- -0.171 ----- 0.001 -0.350 ----- RESID 54 (S): 0.613 0.203 ----- -0.489 -0.285 0.157 RESID 55 (P): ----- 0.020 ----- 0.072 0.421 ----- RESID 57 (S): ----- 0.144 ----- -2.498 0.641 ----- RESID 58 (N): ----- 0.725 -1.410 -1.075 0.153 ----- RESID 59 (K): -0.125 0.325 1.298 -1.068 -0.193 -0.132 RESID 60 (Q): -0.601 -0.175 0.300 0.877 -0.171 0.521 RESID 61 (D): 4.829 0.195 -0.205 0.566 -0.803 -0.052 RESID 62 (I): -4.331 0.243 -2.066 0.609 0.808 0.599 RESID 63 (S): -2.551 0.105 -0.555 0.427 1.414 0.398 RESID 64 (E): 1.663 -0.247 -0.749 -0.257 -0.502 -0.226 RESID 65 (A): -2.230 0.021 0.302 -1.238 0.194 -0.603 RESID 66 (N): -2.857 0.431 -2.206 -0.201 1.192 0.647 RESID 67 (L): -2.284 0.185 0.136 -0.769 2.522 -0.468 RESID 68 (A): 3.988 -0.036 0.009 -0.511 -0.269 0.939 RESID 69 (Y): -1.674 0.221 -1.345 -2.401 -1.043 -1.161 RESID 70 (L): 1.773 0.176 -0.649 -1.921 -0.369 0.134 RESID 71 (W): 1.661 0.079 ----- -1.805 -0.099 0.592 RESID 72 (P): ----- 0.306 ----- 0.463 -1.661 ----- RESID 73 (L): 1.019 0.824 -1.709 -0.621 1.294 -1.414 RESID 74 (T): -5.267 0.058 0.586 -1.460 -1.236 0.425 RESID 75 (V): -5.665 0.596 -1.221 -2.183 0.488 -0.943 RESID 76 (D): -1.842 -0.021 -0.914 -1.555 0.440 -0.212 RESID 77 (H): -0.344 0.356 -2.338 0.581 -2.595 0.051 RESID 78 (G): -4.437 ----- 0.006 -0.025 ----- -0.413 RESID 79 (T): 2.852 0.203 -0.922 -0.293 1.211 -0.445 RESID 80 (I): -0.970 0.167 0.369 0.054 -0.820 0.232 RESID 81 (E): -5.463 -0.108 1.641 -0.180 -1.134 0.023 RESID 82 (C): -1.365 -0.235 -0.614 -4.923 16.784 -0.179 RESID 83 (L): 4.268 -0.165 ----- 0.592 -2.340 0.683 RESID 84 (P): ----- 0.140 ----- -2.083 0.109 ----- RESID 85 (S): 5.843 -0.471 -0.198 0.839 0.855 -0.280 RESID 86 (D): -0.362 -0.165 0.177 -0.734 -0.789 0.115 RESID 87 (N): 0.306 -0.504 ----- 0.759 -1.118 -0.620 RESID 88 (A): ----- 0.000 -1.621 0.226 0.377 ----- RESID 89 (V): -1.343 -0.053 -0.794 -0.477 0.812 0.408 RESID 90 (F): -3.463 0.078 -0.763 0.144 1.554 -0.134 RESID 91 (V): 1.154 -0.221 1.900 0.139 -1.804 0.421 RESID 92 (A): -0.238 -0.244 ----- 2.058 -1.530 0.236 RESID 93 (P): ----- 0.086 ----- 0.220 0.632 ----- RESID 94 (D): -2.071 -0.041 -0.782 -0.154 0.181 -0.181 RESID 95 (G): -0.029 ----- -0.135 -0.627 ----- 0.400 RESID 96 (T): 2.169 -0.585 -0.814 2.155 -1.752 -0.396 RESID 97 (T): 1.034 -0.137 -0.081 1.075 -0.966 -0.482 RESID 98 (Y): -1.672 -0.137 4.052 0.275 1.020 0.331 RESID 99 (A): -1.892 -0.581 1.735 1.008 2.356 0.195 RESID 100 (L): -5.258 0.225 -2.598 -2.365 1.950 0.650 RESID 101 (N): -3.051 0.123 ----- -1.443 1.097 -0.021 RESID 102 (D): ----- -0.154 0.636 -0.558 -0.508 ----- RESID 103 (R): -1.541 -0.293 0.115 0.507 -0.392 0.065 RESID 104 (A): -2.007 0.138 0.103 -0.501 1.275 -0.902 RESID 105 (E): 2.085 0.619 1.841 -0.231 -0.035 0.005 RESID 106 (K): 2.676 -0.054 -0.422 -0.005 0.083 0.447 RESID 107 (A): 0.570 0.027 -0.523 0.277 0.157 -0.221 RESID 108 (G): -1.284 ----- -0.253 -0.413 ----- -0.220 RESID 109 (H): 1.466 -0.135 ----- 0.742 -0.665 -0.050 RESID 111 (P): ----- -0.112 ----- 0.527 -0.257 ----- RESID 112 (I): -1.006 0.502 -4.700 -2.310 3.052 -0.725 RESID 113 (T): -2.467 -0.985 ----- -0.987 -0.338 -1.457 RESID 114 (P): ----- 0.008 ----- 0.962 0.601 ----- RESID 115 (I): 24.991 0.220 -0.140 0.006 0.175 -0.139 RESID 116 (R): -1.251 -0.152 -0.877 1.897 0.483 -0.248 RESID 117 (A): -2.677 -0.104 0.528 -0.401 -0.439 -0.215 RESID 118 (K): -2.575 0.909 0.977 0.510 1.092 0.087 RESID 119 (G): -3.308 ----- ----- 0.191 ----- 0.368 RESID 124 (Y): ----- 0.154 0.963 0.706 -1.931 ----- RESID 125 (I): 1.019 -0.310 ----- 0.323 0.252 0.316 RESID 126 (S): ----- -0.313 1.299 0.120 -0.629 ----- RESID 127 (L): 2.851 -0.422 -1.538 0.464 1.327 0.400 RESID 128 (G): -2.339 ----- ----- 0.901 ----- 0.157 RESID 129 (A): ----- 0.189 1.182 0.354 0.828 ----- RESID 130 (L): 1.949 -0.128 0.529 0.250 0.508 0.605 RESID 131 (L): 2.155 0.029 -0.338 0.354 -0.813 1.230 RESID 132 (S): 0.797 -0.128 0.267 0.120 -0.433 0.579 RESID 133 (T): -1.197 -0.227 -1.174 0.175 0.356 -0.061 RESID 134 (T): -0.132 -0.316 0.279 0.798 -0.917 -0.188 RESID 135 (L): -0.462 0.531 1.210 -1.159 -0.629 0.394 RESID 136 (N): -1.047 0.097 -2.270 -1.683 -0.371 -0.404 RESID 137 (L): -3.998 0.133 ----- -2.115 -0.121 0.173 RESID 138 (C): 0.350 0.166 ----- -5.443 14.761 -0.351 RESID 139 (G): ----- ----- 5.042 0.776 ----- ----- RESID 140 (K): -1.425 0.191 -0.566 -1.588 0.384 0.244 DATA CS_STAT_INFO N RMS: 3.866 ppm Count: 73 Average Difference: 0.238 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 90 Average Difference: -0.032 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 63 Average Difference: 0.138 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 92 Average Difference: 0.264 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 2.646 ppm Count: 84 Average Difference: -0.393 +/- 2.633 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 73 Average Difference: 0.003 +/- 0.497 ppm