For BMRB entry 19554: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 3.241 0.919 RESID 89 (A): C 179.720 179.720 178.827 0.893 RESID 89 (A): CA 54.490 54.490 53.750 0.740 RESID 89 (A): CB 18.220 18.220 17.935 0.285 RESID 90 (K): N 119.500 119.500 117.016 2.484 RESID 90 (K): C 179.090 179.090 178.497 0.593 RESID 90 (K): H 7.980 7.980 8.349 -0.369 RESID 91 (R): N 120.510 120.510 118.809 1.701 RESID 91 (R): HA 4.150 4.150 3.947 0.203 RESID 91 (R): CA 58.300 58.300 58.543 -0.243 RESID 91 (R): CB 30.020 30.020 29.987 0.033 RESID 91 (R): H 8.010 8.010 7.276 0.734 RESID 92 (H): HA 4.120 4.120 2.846 1.274 RESID 92 (H): C 177.360 177.360 176.545 0.815 RESID 92 (H): CB 29.870 29.870 29.226 0.644 RESID 93 (E): N 118.470 118.470 117.263 1.207 RESID 93 (E): HA 3.900 3.900 4.244 -0.344 RESID 93 (E): C 178.740 178.740 177.946 0.794 RESID 93 (E): CA 59.160 59.160 57.679 1.481 RESID 93 (E): CB 28.960 28.960 29.958 -0.998 RESID 93 (E): H 8.190 8.190 7.667 0.523 RESID 94 (A): N 123.080 123.080 123.633 -0.553 RESID 94 (A): HA 4.070 4.070 4.242 -0.172 RESID 94 (A): C 180.330 180.330 179.393 0.937 RESID 94 (A): CA 54.940 54.940 54.327 0.613 RESID 94 (A): CB 18.250 18.250 18.418 -0.168 RESID 94 (A): H 8.090 8.090 7.362 0.728 RESID 95 (W): N 119.190 119.190 119.046 0.144 RESID 95 (W): HA 4.040 4.040 4.514 -0.474 RESID 95 (W): C 178.590 178.590 178.653 -0.063 RESID 95 (W): CA 61.000 61.000 58.749 2.251 RESID 95 (W): CB 29.160 29.160 28.194 0.966 RESID 95 (W): H 8.060 8.060 8.054 0.006 RESID 96 (I): N 119.570 119.570 119.546 0.024 RESID 96 (I): HA 3.810 3.810 3.777 0.033 RESID 96 (I): C 179.300 179.300 177.439 1.861 RESID 96 (I): CA 64.540 64.540 64.765 -0.225 RESID 96 (I): CB 37.130 37.130 37.344 -0.214 RESID 96 (I): H 7.850 7.850 7.561 0.289 RESID 97 (T): N 117.030 117.030 114.411 2.619 RESID 97 (T): HA 3.830 3.830 4.223 -0.393 RESID 97 (T): C 177.080 177.080 176.634 0.446 RESID 97 (T): CA 66.430 66.430 65.147 1.283 RESID 97 (T): CB 68.450 68.450 68.881 -0.431 RESID 97 (T): H 7.900 7.900 7.958 -0.058 RESID 98 (L): N 123.110 123.110 122.497 0.613 RESID 98 (L): HA 3.930 3.930 3.815 0.115 RESID 98 (L): C 178.160 178.160 177.685 0.475 RESID 98 (L): CA 57.730 57.730 57.362 0.368 RESID 98 (L): CB 41.540 41.540 41.004 0.536 RESID 98 (L): H 7.830 7.830 8.017 -0.187 RESID 99 (E): N 120.520 120.520 120.204 0.316 RESID 99 (E): HA 3.880 3.880 4.132 -0.252 RESID 99 (E): C 179.010 179.010 178.941 0.069 RESID 99 (E): CA 59.920 59.920 60.003 -0.083 RESID 99 (E): CB 29.350 29.350 29.409 -0.059 RESID 99 (E): H 8.560 8.560 8.019 0.541 RESID 100 (K): N 119.950 119.950 117.906 2.044 RESID 100 (K): HA 4.030 4.030 4.092 -0.062 RESID 100 (K): C 177.870 177.870 178.255 -0.385 RESID 100 (K): CA 58.570 58.570 58.601 -0.031 RESID 100 (K): CB 31.720 31.720 32.028 -0.308 RESID 100 (K): H 7.800 7.800 7.738 0.062 RESID 101 (A): N 120.690 120.690 122.684 -1.994 RESID 101 (A): HA 4.020 4.020 4.055 -0.035 RESID 101 (A): C 180.990 180.990 179.612 1.378 RESID 101 (A): CA 55.120 55.120 54.496 0.624 RESID 101 (A): CB 17.580 17.580 18.029 -0.449 RESID 101 (A): H 7.800 7.800 7.319 0.481 RESID 102 (Y): N 118.440 118.440 117.910 0.530 RESID 102 (Y): HA 4.320 4.320 4.178 0.142 RESID 102 (Y): C 178.590 178.590 178.888 -0.298 RESID 102 (Y): CA 59.810 59.810 60.258 -0.448 RESID 102 (Y): CB 38.690 38.690 37.057 1.633 RESID 102 (Y): H 8.580 8.580 7.802 0.778 RESID 103 (E): N 120.860 120.860 120.367 0.493 RESID 103 (E): HA 3.590 3.590 4.062 -0.472 RESID 103 (E): C 178.100 178.100 177.309 0.791 RESID 103 (E): CA 59.080 59.080 59.140 -0.060 RESID 103 (E): CB 29.420 29.420 29.514 -0.094 RESID 103 (E): H 8.290 8.290 7.754 0.536 RESID 104 (D): N 116.120 116.120 116.856 -0.736 RESID 104 (D): HA 4.610 4.610 4.710 -0.100 RESID 104 (D): C 174.970 174.970 174.770 0.200 RESID 104 (D): CA 54.120 54.120 53.236 0.884 RESID 104 (D): CB 40.480 40.480 40.920 -0.440 RESID 104 (D): H 8.120 8.120 7.678 0.442 RESID 105 (A): N 123.330 123.330 120.344 2.986 RESID 105 (A): HA 4.150 4.150 4.076 0.074 RESID 105 (A): C 177.130 177.130 176.992 0.138 RESID 105 (A): CA 52.640 52.640 52.892 -0.252 RESID 105 (A): CB 16.300 16.300 16.880 -0.580 RESID 105 (A): H 7.710 7.710 7.723 -0.013 RESID 106 (E): N 118.950 118.950 119.745 -0.795 RESID 106 (E): HA 4.300 4.300 4.211 0.089 RESID 106 (E): C 176.730 176.730 176.661 0.069 RESID 106 (E): CA 55.440 55.440 56.140 -0.700 RESID 106 (E): CB 31.760 31.760 30.629 1.131 RESID 106 (E): H 8.440 8.440 7.939 0.501 RESID 107 (T): N 118.780 118.780 118.852 -0.072 RESID 107 (T): HA 4.550 4.550 4.379 0.171 RESID 107 (T): C 174.250 174.250 174.338 -0.088 RESID 107 (T): CA 62.360 62.360 61.722 0.638 RESID 107 (T): CB 69.390 69.390 69.100 0.290 RESID 107 (T): H 8.740 8.740 8.283 0.457 RESID 108 (V): N 120.540 120.540 122.256 -1.716 RESID 108 (V): HA 4.630 4.630 4.657 -0.027 RESID 108 (V): C 174.440 174.440 173.883 0.557 RESID 108 (V): CA 59.000 59.000 59.135 -0.135 RESID 108 (V): CB 34.650 34.650 35.109 -0.459 RESID 108 (V): H 9.040 9.040 8.289 0.751 RESID 109 (T): N 115.100 115.100 114.875 0.225 RESID 109 (T): HA 5.380 5.380 4.619 0.761 RESID 109 (T): C 174.580 174.580 173.797 0.783 RESID 109 (T): CA 60.410 60.410 62.145 -1.735 RESID 109 (T): CB 70.610 70.610 69.838 0.772 RESID 109 (T): H 8.170 8.170 8.402 -0.232 RESID 110 (G): N 108.580 108.580 114.026 -5.446 RESID 110 (G): C 170.810 170.810 171.389 -0.579 RESID 110 (G): CA 45.380 45.380 45.318 0.062 RESID 110 (G): H 8.780 8.780 8.165 0.615 RESID 111 (V): N 116.930 116.930 118.962 -2.032 RESID 111 (V): HA 4.780 4.780 4.907 -0.127 RESID 111 (V): C 176.060 176.060 174.862 1.198 RESID 111 (V): CA 59.770 59.770 58.762 1.008 RESID 111 (V): CB 35.750 35.750 35.242 0.508 RESID 111 (V): H 7.810 7.810 8.032 -0.222 RESID 112 (I): N 127.060 127.060 127.915 -0.855 RESID 112 (I): HA 4.230 4.230 4.180 0.050 RESID 112 (I): C 176.180 176.180 175.318 0.862 RESID 112 (I): CA 62.220 62.220 63.109 -0.889 RESID 112 (I): CB 37.480 37.480 36.875 0.605 RESID 112 (I): H 9.240 9.240 7.950 1.290 RESID 113 (N): N 127.510 127.510 126.388 1.122 RESID 113 (N): HA 4.940 4.940 4.852 0.088 RESID 113 (N): C 175.020 175.020 175.377 -0.357 RESID 113 (N): CA 52.290 52.290 54.065 -1.775 RESID 113 (N): CB 39.580 39.580 39.832 -0.252 RESID 113 (N): H 9.010 9.010 8.319 0.691 RESID 114 (G): N 107.150 107.150 107.909 -0.759 RESID 114 (G): C 171.360 171.360 172.178 -0.818 RESID 114 (G): CA 45.520 45.520 44.390 1.130 RESID 114 (G): H 7.620 7.620 7.624 -0.004 RESID 115 (K): N 121.670 121.670 122.657 -0.987 RESID 115 (K): HA 4.590 4.590 4.420 0.170 RESID 115 (K): C 175.950 175.950 175.258 0.692 RESID 115 (K): CA 55.940 55.940 54.843 1.097 RESID 115 (K): CB 34.040 34.040 34.154 -0.114 RESID 115 (K): H 8.550 8.550 8.314 0.236 RESID 116 (V): N 118.750 118.750 117.770 0.980 RESID 116 (V): HA 4.470 4.470 4.471 -0.001 RESID 116 (V): C 175.110 175.110 175.453 -0.343 RESID 116 (V): CA 59.030 59.030 59.421 -0.391 RESID 116 (V): CB 35.500 35.500 34.267 1.232 RESID 116 (V): H 8.070 8.070 7.816 0.254 RESID 117 (K): N 122.520 122.520 121.840 0.680 RESID 117 (K): HA 3.930 3.930 4.004 -0.074 RESID 117 (K): C 177.970 177.970 176.984 0.986 RESID 117 (K): CA 58.670 58.670 57.165 1.505 RESID 117 (K): CB 30.940 30.940 30.925 0.015 RESID 117 (K): H 8.250 8.250 8.528 -0.278 RESID 118 (G): N 113.440 113.440 111.673 1.767 RESID 118 (G): C 175.540 175.540 173.932 1.608 RESID 118 (G): CA 45.200 45.200 44.997 0.203 RESID 118 (G): H 8.820 8.820 7.979 0.841 RESID 119 (G): N 109.130 109.130 106.781 2.349 RESID 119 (G): C 170.530 170.530 172.015 -1.485 RESID 119 (G): CA 46.840 46.840 43.477 3.363 RESID 119 (G): H 7.930 7.930 7.536 0.394 RESID 120 (F): N 123.370 123.370 117.620 5.750 RESID 120 (F): HA 5.270 5.270 4.593 0.677 RESID 120 (F): C 174.260 174.260 174.602 -0.342 RESID 120 (F): CA 56.340 56.340 56.918 -0.578 RESID 120 (F): CB 43.730 43.730 42.899 0.831 RESID 120 (F): H 8.820 8.820 7.221 1.599 RESID 121 (T): N 114.670 114.670 120.430 -5.760 RESID 121 (T): HA 5.000 5.000 5.011 -0.011 RESID 121 (T): C 173.780 173.780 173.885 -0.105 RESID 121 (T): CA 60.500 60.500 61.376 -0.876 RESID 121 (T): CB 69.910 69.910 69.435 0.475 RESID 121 (T): H 8.670 8.670 8.881 -0.211 RESID 122 (V): N 124.340 124.340 123.331 1.009 RESID 122 (V): HA 4.600 4.600 4.508 0.092 RESID 122 (V): C 174.240 174.240 174.359 -0.119 RESID 122 (V): CA 59.300 59.300 59.780 -0.480 RESID 122 (V): CB 35.860 35.860 35.139 0.721 RESID 122 (V): H 8.560 8.560 7.968 0.592 RESID 123 (E): N 126.950 126.950 126.872 0.078 RESID 123 (E): HA 4.610 4.610 4.958 -0.348 RESID 123 (E): C 175.840 175.840 175.486 0.354 RESID 123 (E): CA 55.160 55.160 55.313 -0.153 RESID 123 (E): CB 30.910 30.910 30.662 0.248 RESID 123 (E): H 8.950 8.950 8.341 0.609 RESID 124 (L): N 129.580 129.580 128.638 0.942 RESID 124 (L): HA 4.660 4.660 4.830 -0.170 RESID 124 (L): C 175.350 175.350 176.229 -0.879 RESID 124 (L): CA 53.200 53.200 53.745 -0.545 RESID 124 (L): CB 42.190 42.190 42.241 -0.051 RESID 124 (L): H 8.940 8.940 8.984 -0.044 RESID 125 (N): N 121.880 121.880 120.546 1.334 RESID 125 (N): HA 4.190 4.190 4.397 -0.207 RESID 125 (N): C 174.690 174.690 175.581 -0.891 RESID 125 (N): CA 53.880 53.880 54.064 -0.184 RESID 125 (N): CB 37.250 37.250 37.094 0.156 RESID 125 (N): H 8.950 8.950 9.409 -0.459 RESID 126 (G): N 103.140 103.140 101.931 1.209 RESID 126 (G): C 173.680 173.680 173.676 0.004 RESID 126 (G): CA 44.880 44.880 45.311 -0.431 RESID 126 (G): H 8.070 8.070 8.281 -0.211 RESID 127 (I): N 122.120 122.120 122.591 -0.471 RESID 127 (I): HA 3.970 3.970 3.890 0.080 RESID 127 (I): C 174.370 174.370 174.807 -0.437 RESID 127 (I): CA 59.530 59.530 61.059 -1.529 RESID 127 (I): CB 38.970 38.970 38.126 0.844 RESID 127 (I): H 7.380 7.380 7.435 -0.055 RESID 128 (R): N 126.630 126.630 124.125 2.505 RESID 128 (R): HA 4.640 4.640 5.008 -0.368 RESID 128 (R): C 174.720 174.720 175.229 -0.509 RESID 128 (R): CA 55.650 55.650 55.038 0.612 RESID 128 (R): CB 31.000 31.000 31.015 -0.015 RESID 128 (R): H 8.170 8.170 8.665 -0.495 RESID 129 (A): N 127.320 127.320 126.420 0.900 RESID 129 (A): HA 4.850 4.850 5.130 -0.280 RESID 129 (A): C 174.970 174.970 175.529 -0.559 RESID 129 (A): CA 49.660 49.660 49.442 0.218 RESID 129 (A): CB 24.390 24.390 21.716 2.674 RESID 129 (A): H 9.240 9.240 8.694 0.545 RESID 130 (F): N 121.060 121.060 118.222 2.838 RESID 130 (F): HA 5.160 5.160 5.103 0.057 RESID 130 (F): C 172.430 172.430 173.545 -1.115 RESID 130 (F): CA 55.000 55.000 57.081 -2.081 RESID 130 (F): CB 42.400 42.400 42.666 -0.266 RESID 130 (F): H 8.660 8.660 8.367 0.293 RESID 131 (L): N 130.250 130.250 127.344 2.906 RESID 131 (L): HA 4.980 4.980 4.908 0.072 RESID 131 (L): CA 49.670 49.670 51.678 -2.008 RESID 131 (L): CB 44.330 44.330 44.019 0.311 RESID 131 (L): H 8.550 8.550 8.240 0.310 RESID 132 (P): HA 4.000 4.000 4.616 -0.616 RESID 132 (P): C 179.380 179.380 178.040 1.340 RESID 132 (P): CA 62.160 62.160 62.941 -0.781 RESID 133 (G): N 111.470 111.470 111.226 0.244 RESID 133 (G): C 175.590 175.590 176.752 -1.162 RESID 133 (G): CA 47.530 47.530 46.614 0.916 RESID 133 (G): H 9.140 9.140 8.869 0.271 RESID 134 (S): HA 4.350 4.350 4.273 0.077 RESID 134 (S): C 175.280 175.280 174.649 0.631 RESID 134 (S): CA 59.210 59.210 60.485 -1.275 RESID 134 (S): CB 62.730 62.730 63.281 -0.551 RESID 135 (L): N 118.770 118.770 120.176 -1.406 RESID 135 (L): HA 4.580 4.580 4.525 0.055 RESID 135 (L): C 177.500 177.500 175.756 1.744 RESID 135 (L): CA 53.770 53.770 54.869 -1.099 RESID 135 (L): H 8.030 8.030 7.645 0.385 RESID 136 (V): N 123.080 123.080 119.969 3.111 RESID 136 (V): HA 3.610 3.610 4.216 -0.606 RESID 136 (V): C 173.150 173.150 175.652 -2.502 RESID 136 (V): CA 65.220 65.220 63.868 1.352 RESID 136 (V): CB 32.020 32.020 34.133 -2.113 RESID 136 (V): H 7.550 7.550 7.800 -0.250 RESID 137 (D): N 117.300 117.300 121.962 -4.662 RESID 137 (D): HA 4.340 4.340 4.905 -0.565 RESID 137 (D): C 174.840 174.840 174.972 -0.132 RESID 137 (D): CA 52.070 52.070 53.950 -1.880 RESID 137 (D): CB 44.460 44.460 42.424 2.036 RESID 137 (D): H 7.940 7.940 7.897 0.043 RESID 138 (V): N 116.750 116.750 122.575 -5.825 RESID 138 (V): HA 4.140 4.140 4.228 -0.088 RESID 138 (V): CA 61.190 61.190 62.114 -0.924 RESID 138 (V): CB 33.330 33.330 33.240 0.090 RESID 138 (V): H 10.000 10.000 8.486 1.514 RESID 140 (P): HA 4.510 4.510 4.502 0.008 RESID 140 (P): C 175.860 175.860 176.473 -0.613 RESID 141 (V): N 124.910 124.910 122.424 2.486 RESID 141 (V): HA 3.900 3.900 4.132 -0.232 RESID 141 (V): C 175.120 175.120 175.219 -0.099 RESID 141 (V): CA 62.720 62.720 62.670 0.050 RESID 141 (V): CB 31.870 31.870 32.732 -0.862 RESID 141 (V): H 8.110 8.110 8.623 -0.513 RESID 142 (R): N 119.730 119.730 120.322 -0.592 RESID 142 (R): HA 4.620 4.620 4.548 0.072 RESID 142 (R): C 173.520 173.520 175.065 -1.545 RESID 142 (R): CA 53.020 53.020 54.625 -1.605 RESID 142 (R): CB 30.480 30.480 31.140 -0.660 RESID 142 (R): H 7.440 7.440 7.804 -0.364 RESID 143 (D): N 119.780 119.780 120.329 -0.549 RESID 143 (D): HA 4.670 4.670 4.488 0.182 RESID 143 (D): C 175.970 175.970 175.992 -0.022 RESID 143 (D): CA 54.030 54.030 54.782 -0.752 RESID 143 (D): CB 41.730 41.730 41.207 0.523 RESID 143 (D): H 7.880 7.880 8.289 -0.409 RESID 144 (T): N 110.060 110.060 116.689 -6.629 RESID 144 (T): HA 4.110 4.110 4.021 0.089 RESID 144 (T): C 175.730 175.730 175.333 0.397 RESID 144 (T): CA 61.520 61.520 60.840 0.680 RESID 144 (T): CB 68.610 68.610 68.884 -0.274 RESID 144 (T): H 8.030 8.030 8.166 -0.136 RESID 145 (L): N 124.820 124.820 123.024 1.796 RESID 145 (L): HA 4.700 4.700 4.356 0.344 RESID 145 (L): C 178.010 178.010 177.571 0.439 RESID 145 (L): CA 57.350 57.350 56.128 1.222 RESID 145 (L): CB 42.100 42.100 41.276 0.824 RESID 145 (L): H 8.050 8.050 7.901 0.149 RESID 146 (H): N 116.310 116.310 114.877 1.433 RESID 146 (H): HA 4.540 4.540 4.412 0.128 RESID 146 (H): C 175.000 175.000 176.238 -1.238 RESID 146 (H): H 8.120 8.120 8.012 0.108 RESID 147 (L): N 120.320 120.320 119.140 1.180 RESID 147 (L): HA 4.070 4.070 3.871 0.199 RESID 147 (L): C 176.810 176.810 176.781 0.029 RESID 147 (L): CA 54.710 54.710 56.431 -1.720 RESID 147 (L): CB 41.960 41.960 42.137 -0.177 RESID 147 (L): H 7.620 7.620 7.652 -0.032 RESID 148 (E): N 118.950 118.950 116.448 2.502 RESID 148 (E): HA 3.780 3.780 4.421 -0.641 RESID 148 (E): C 177.480 177.480 176.512 0.968 RESID 148 (E): CA 58.430 58.430 55.533 2.897 RESID 148 (E): CB 29.680 29.680 30.926 -1.246 RESID 148 (E): H 7.760 7.760 7.420 0.340 RESID 149 (G): N 111.070 111.070 109.611 1.459 RESID 149 (G): C 173.820 173.820 174.331 -0.511 RESID 149 (G): CA 45.530 45.530 45.317 0.213 RESID 149 (G): H 8.630 8.630 8.518 0.112 RESID 150 (K): N 119.380 119.380 122.062 -2.682 RESID 150 (K): HA 4.330 4.330 4.172 0.158 RESID 150 (K): C 175.110 175.110 175.452 -0.342 RESID 150 (K): CA 55.170 55.170 56.719 -1.549 RESID 150 (K): CB 33.550 33.550 32.998 0.552 RESID 150 (K): H 7.520 7.520 7.965 -0.445 RESID 151 (E): N 122.850 122.850 126.948 -4.098 RESID 151 (E): HA 4.470 4.470 4.516 -0.046 RESID 151 (E): C 175.510 175.510 174.952 0.558 RESID 151 (E): CA 56.340 56.340 55.381 0.959 RESID 151 (E): CB 30.010 30.010 29.630 0.380 RESID 151 (E): H 8.410 8.410 8.571 -0.161 RESID 152 (L): N 127.520 127.520 122.442 5.078 RESID 152 (L): HA 4.540 4.540 4.644 -0.104 RESID 152 (L): C 173.750 173.750 175.244 -1.494 RESID 152 (L): CA 52.820 52.820 52.336 0.484 RESID 152 (L): H 8.850 8.850 7.765 1.085 RESID 153 (E): N 116.500 116.500 118.821 -2.321 RESID 153 (E): HA 4.580 4.580 4.198 0.382 RESID 153 (E): C 175.120 175.120 174.395 0.725 RESID 153 (E): CA 55.160 55.160 56.020 -0.860 RESID 153 (E): H 7.110 7.110 8.314 -1.204 RESID 154 (F): N 115.150 115.150 116.331 -1.181 RESID 154 (F): HA 4.860 4.860 4.880 -0.020 RESID 154 (F): C 175.630 175.630 174.312 1.318 RESID 154 (F): CA 57.190 57.190 56.737 0.453 RESID 154 (F): CB 44.250 44.250 42.901 1.349 RESID 154 (F): H 8.910 8.910 7.847 1.063 RESID 155 (K): N 114.560 114.560 121.764 -7.204 RESID 155 (K): HA 4.710 4.710 4.649 0.061 RESID 155 (K): C 176.500 176.500 175.401 1.099 RESID 155 (K): CA 53.600 53.600 55.668 -2.068 RESID 155 (K): CB 33.960 33.960 34.495 -0.535 RESID 155 (K): H 8.100 8.100 8.685 -0.585 RESID 156 (V): N 124.530 124.530 127.009 -2.479 RESID 156 (V): C 175.630 175.630 175.895 -0.265 RESID 156 (V): CA 62.690 62.690 63.760 -1.070 RESID 156 (V): CB 31.600 31.600 32.236 -0.636 RESID 156 (V): H 9.920 9.920 8.543 1.377 RESID 157 (I): N 119.590 119.590 128.144 -8.554 RESID 157 (I): HA 4.720 4.720 4.359 0.361 RESID 157 (I): C 176.190 176.190 175.210 0.980 RESID 157 (I): CA 61.050 61.050 60.572 0.478 RESID 157 (I): CB 39.170 39.170 39.497 -0.327 RESID 157 (I): H 8.530 8.530 8.493 0.037 RESID 158 (K): N 122.460 122.460 119.746 2.714 RESID 158 (K): HA 4.200 4.200 4.440 -0.240 RESID 158 (K): C 173.000 173.000 174.324 -1.324 RESID 158 (K): CA 56.800 56.800 56.218 0.582 RESID 158 (K): CB 35.640 35.640 34.702 0.938 RESID 158 (K): H 7.600 7.600 7.771 -0.171 RESID 159 (L): N 125.430 125.430 121.577 3.853 RESID 159 (L): HA 4.620 4.620 4.652 -0.032 RESID 159 (L): C 174.390 174.390 175.448 -1.058 RESID 159 (L): CA 54.510 54.510 53.851 0.659 RESID 159 (L): H 7.950 7.950 8.244 -0.294 RESID 160 (D): N 124.740 124.740 122.845 1.895 RESID 160 (D): HA 4.670 4.670 4.824 -0.154 RESID 160 (D): C 176.020 176.020 176.180 -0.160 RESID 160 (D): CA 52.620 52.620 53.241 -0.621 RESID 160 (D): CB 42.050 42.050 40.979 1.071 RESID 160 (D): H 8.760 8.760 8.358 0.402 RESID 161 (Q): N 126.490 126.490 121.825 4.665 RESID 161 (Q): HA 3.120 3.120 4.022 -0.902 RESID 161 (Q): C 178.280 178.280 177.766 0.514 RESID 161 (Q): CA 58.770 58.770 58.495 0.275 RESID 161 (Q): CB 27.840 27.840 28.829 -0.989 RESID 161 (Q): H 9.110 9.110 8.507 0.603 RESID 162 (K): N 119.150 119.150 120.767 -1.617 RESID 162 (K): HA 3.800 3.800 4.054 -0.254 RESID 162 (K): C 177.900 177.900 177.658 0.242 RESID 162 (K): CA 58.700 58.700 58.832 -0.132 RESID 162 (K): CB 31.390 31.390 32.090 -0.700 RESID 162 (K): H 8.070 8.070 8.322 -0.252 RESID 163 (R): N 114.850 114.850 117.419 -2.569 RESID 163 (R): HA 4.150 4.150 4.492 -0.342 RESID 163 (R): C 174.750 174.750 175.298 -0.548 RESID 163 (R): CA 54.800 54.800 54.953 -0.152 RESID 163 (R): H 7.010 7.010 7.628 -0.618 RESID 164 (N): N 117.810 117.810 116.116 1.694 RESID 164 (N): HA 4.130 4.130 4.336 -0.206 RESID 164 (N): C 173.880 173.880 174.111 -0.231 RESID 164 (N): CA 53.960 53.960 54.202 -0.242 RESID 164 (N): CB 37.530 37.530 36.165 1.365 RESID 164 (N): H 7.750 7.750 8.232 -0.482 RESID 165 (N): N 116.170 116.170 115.537 0.633 RESID 165 (N): HA 5.060 5.060 4.901 0.159 RESID 165 (N): C 172.990 172.990 173.164 -0.174 RESID 165 (N): CA 52.440 52.440 52.566 -0.126 RESID 165 (N): CB 41.820 41.820 42.246 -0.426 RESID 165 (N): H 8.020 8.020 7.464 0.556 RESID 166 (V): N 124.790 124.790 115.529 9.261 RESID 166 (V): HA 4.500 4.500 4.776 -0.276 RESID 166 (V): C 174.190 174.190 174.210 -0.020 RESID 166 (V): CA 61.030 61.030 59.776 1.254 RESID 166 (V): CB 34.620 34.620 34.384 0.236 RESID 166 (V): H 8.380 8.380 7.774 0.606 RESID 167 (V): N 128.000 128.000 119.378 8.622 RESID 167 (V): HA 5.250 5.250 4.539 0.711 RESID 167 (V): C 176.000 176.000 174.265 1.735 RESID 167 (V): CA 60.610 60.610 60.433 0.177 RESID 167 (V): CB 33.900 33.900 34.042 -0.142 RESID 167 (V): H 8.710 8.710 7.967 0.743 RESID 168 (V): N 118.360 118.360 117.764 0.596 RESID 168 (V): HA 5.240 5.240 4.371 0.869 RESID 168 (V): C 172.800 172.800 175.949 -3.149 RESID 168 (V): CA 57.860 57.860 59.949 -2.088 RESID 168 (V): CB 35.350 35.350 34.029 1.321 RESID 168 (V): H 8.560 8.560 8.291 0.269 RESID 169 (S): N 106.720 106.720 119.116 -12.396 RESID 169 (S): HA 4.480 4.480 4.451 0.029 RESID 169 (S): C 175.950 175.950 174.726 1.224 RESID 169 (S): CA 55.550 55.550 58.394 -2.844 RESID 169 (S): CB 64.980 64.980 64.566 0.414 RESID 169 (S): H 8.600 8.600 8.311 0.289 RESID 170 (R): N 129.620 129.620 125.368 4.252 RESID 170 (R): HA 4.710 4.710 4.282 0.428 RESID 170 (R): C 177.870 177.870 178.511 -0.641 RESID 170 (R): CA 57.150 57.150 58.708 -1.558 RESID 170 (R): H 7.610 7.610 8.761 -1.151 RESID 171 (R): N 122.230 122.230 119.512 2.718 RESID 171 (R): HA 3.470 3.470 4.146 -0.676 RESID 171 (R): C 175.760 175.760 177.861 -2.101 RESID 171 (R): CA 59.430 59.430 58.722 0.708 RESID 171 (R): CB 30.410 30.410 29.246 1.164 RESID 171 (R): H 8.260 8.260 8.564 -0.304 RESID 172 (A): N 116.490 116.490 122.760 -6.270 RESID 172 (A): HA 4.050 4.050 4.170 -0.120 RESID 172 (A): C 179.480 179.480 179.443 0.037 RESID 172 (A): CA 54.010 54.010 54.238 -0.228 RESID 172 (A): CB 18.890 18.890 17.961 0.929 RESID 172 (A): H 7.760 7.760 7.970 -0.210 RESID 173 (V): N 116.440 116.440 120.351 -3.911 RESID 173 (V): HA 3.470 3.470 3.676 -0.206 RESID 173 (V): C 177.680 177.680 177.100 0.580 RESID 173 (V): CA 65.080 65.080 65.378 -0.298 RESID 173 (V): CB 31.880 31.880 31.678 0.202 RESID 173 (V): H 7.210 7.210 8.004 -0.794 RESID 174 (I): N 119.790 119.790 115.579 4.211 RESID 174 (I): HA 3.680 3.680 3.696 -0.016 RESID 174 (I): C 178.310 178.310 177.514 0.796 RESID 174 (I): CA 63.770 63.770 64.310 -0.540 RESID 174 (I): CB 38.450 38.450 37.253 1.197 RESID 174 (I): H 7.160 7.160 7.726 -0.566 RESID 175 (E): N 117.810 117.810 119.573 -1.763 RESID 175 (E): HA 4.030 4.030 4.163 -0.133 RESID 175 (E): C 177.170 177.170 178.547 -1.377 RESID 175 (E): CA 57.190 57.190 58.007 -0.817 RESID 175 (E): CB 29.640 29.640 29.722 -0.082 RESID 175 (E): H 8.250 8.250 8.174 0.076 RESID 176 (S): N 114.300 114.300 115.517 -1.217 RESID 176 (S): HA 4.320 4.320 3.909 0.411 RESID 176 (S): C 174.930 174.930 176.863 -1.933 RESID 176 (S): CA 59.060 59.060 60.841 -1.781 RESID 176 (S): CB 63.640 63.640 63.026 0.614 RESID 176 (S): H 7.460 7.460 7.476 -0.016 RESID 177 (E): N 121.860 121.860 121.427 0.433 RESID 177 (E): HA 4.170 4.170 3.901 0.269 RESID 177 (E): C 176.340 176.340 176.807 -0.467 RESID 177 (E): CA 56.640 56.640 58.838 -2.198 RESID 177 (E): CB 29.750 29.750 30.087 -0.338 RESID 177 (E): H 7.890 7.890 8.238 -0.348 RESID 178 (N): N 119.030 119.030 114.538 4.492 RESID 178 (N): HA 4.700 4.700 4.716 -0.016 RESID 178 (N): C 174.230 174.230 174.131 0.099 RESID 178 (N): CA 53.010 53.010 52.814 0.196 RESID 178 (N): CB 39.080 39.080 39.728 -0.648 RESID 178 (N): H 8.110 8.110 7.477 0.633 N HA C CA CB H RESID 90 (K): 2.484 ----- 0.593 ----- ----- -0.369 RESID 91 (R): 1.701 0.203 ----- -0.243 0.033 0.734 RESID 92 (H): ----- 1.274 0.815 ----- 0.644 ----- RESID 93 (E): 1.207 -0.344 0.794 1.481 -0.998 0.523 RESID 94 (A): -0.553 -0.172 0.937 0.613 -0.168 0.728 RESID 95 (W): 0.144 -0.474 -0.063 2.251 0.966 0.006 RESID 96 (I): 0.024 0.033 1.861 -0.225 -0.214 0.289 RESID 97 (T): 2.619 -0.393 0.446 1.283 -0.431 -0.058 RESID 98 (L): 0.613 0.115 0.475 0.368 0.536 -0.187 RESID 99 (E): 0.316 -0.252 0.069 -0.083 -0.059 0.541 RESID 100 (K): 2.044 -0.062 -0.385 -0.031 -0.308 0.062 RESID 101 (A): -1.994 -0.035 1.378 0.624 -0.449 0.481 RESID 102 (Y): 0.530 0.142 -0.298 -0.448 1.633 0.778 RESID 103 (E): 0.493 -0.472 0.791 -0.060 -0.094 0.536 RESID 104 (D): -0.736 -0.100 0.200 0.884 -0.440 0.442 RESID 105 (A): 2.986 0.074 0.138 -0.252 -0.580 -0.013 RESID 106 (E): -0.795 0.089 0.069 -0.700 1.131 0.501 RESID 107 (T): -0.072 0.171 -0.088 0.638 0.290 0.457 RESID 108 (V): -1.716 -0.027 0.557 -0.135 -0.459 0.751 RESID 109 (T): 0.225 0.761 0.783 -1.735 0.772 -0.232 RESID 110 (G): -5.446 ----- -0.579 0.062 ----- 0.615 RESID 111 (V): -2.032 -0.127 1.198 1.008 0.508 -0.222 RESID 112 (I): -0.855 0.050 0.862 -0.889 0.605 1.290 RESID 113 (N): 1.122 0.088 -0.357 -1.775 -0.252 0.691 RESID 114 (G): -0.759 ----- -0.818 1.130 ----- -0.004 RESID 115 (K): -0.987 0.170 0.692 1.097 -0.114 0.236 RESID 116 (V): 0.980 -0.001 -0.343 -0.391 1.232 0.254 RESID 117 (K): 0.680 -0.074 0.986 1.505 0.015 -0.278 RESID 118 (G): 1.767 ----- 1.608 0.203 ----- 0.841 RESID 119 (G): 2.349 ----- -1.485 3.363 ----- 0.394 RESID 120 (F): 5.750 0.677 -0.342 -0.578 0.831 1.599 RESID 121 (T): -5.760 -0.011 -0.105 -0.876 0.475 -0.211 RESID 122 (V): 1.009 0.092 -0.119 -0.480 0.721 0.592 RESID 123 (E): 0.078 -0.348 0.354 -0.153 0.248 0.609 RESID 124 (L): 0.942 -0.170 -0.879 -0.545 -0.051 -0.044 RESID 125 (N): 1.334 -0.207 -0.891 -0.184 0.156 -0.459 RESID 126 (G): 1.209 ----- 0.004 -0.431 ----- -0.211 RESID 127 (I): -0.471 0.080 -0.437 -1.529 0.844 -0.055 RESID 128 (R): 2.505 -0.368 -0.509 0.612 -0.015 -0.495 RESID 129 (A): 0.900 -0.280 -0.559 0.218 2.674 0.545 RESID 130 (F): 2.838 0.057 -1.115 -2.081 -0.266 0.293 RESID 131 (L): 2.906 0.072 ----- -2.008 0.311 0.310 RESID 132 (P): ----- -0.616 1.340 -0.781 ----- ----- RESID 133 (G): 0.244 ----- -1.162 0.916 ----- 0.271 RESID 134 (S): ----- 0.077 0.631 -1.275 -0.551 ----- RESID 135 (L): -1.406 0.055 1.744 -1.099 ----- 0.385 RESID 136 (V): 3.111 -0.606 -2.502 1.352 -2.113 -0.250 RESID 137 (D): -4.662 -0.565 -0.132 -1.880 2.036 0.043 RESID 138 (V): -5.825 -0.088 ----- -0.924 0.090 1.514 RESID 140 (P): ----- 0.008 -0.613 ----- ----- ----- RESID 141 (V): 2.486 -0.232 -0.099 0.050 -0.862 -0.513 RESID 142 (R): -0.592 0.072 -1.545 -1.605 -0.660 -0.364 RESID 143 (D): -0.549 0.182 -0.022 -0.752 0.523 -0.409 RESID 144 (T): -6.629 0.089 0.397 0.680 -0.274 -0.136 RESID 145 (L): 1.796 0.344 0.439 1.222 0.824 0.149 RESID 146 (H): 1.433 0.128 -1.238 ----- ----- 0.108 RESID 147 (L): 1.180 0.199 0.029 -1.720 -0.177 -0.032 RESID 148 (E): 2.502 -0.641 0.968 2.897 -1.246 0.340 RESID 149 (G): 1.459 ----- -0.511 0.213 ----- 0.112 RESID 150 (K): -2.682 0.158 -0.342 -1.549 0.552 -0.445 RESID 151 (E): -4.098 -0.046 0.558 0.959 0.380 -0.161 RESID 152 (L): 5.078 -0.104 -1.494 0.484 ----- 1.085 RESID 153 (E): -2.321 0.382 0.725 -0.860 ----- -1.204 RESID 154 (F): -1.181 -0.020 1.318 0.453 1.349 1.063 RESID 155 (K): -7.204 0.061 1.099 -2.068 -0.535 -0.585 RESID 156 (V): -2.479 ----- -0.265 -1.070 -0.636 1.377 RESID 157 (I): -8.554 0.361 0.980 0.478 -0.327 0.037 RESID 158 (K): 2.714 -0.240 -1.324 0.582 0.938 -0.171 RESID 159 (L): 3.853 -0.032 -1.058 0.659 ----- -0.294 RESID 160 (D): 1.895 -0.154 -0.160 -0.621 1.071 0.402 RESID 161 (Q): 4.665 -0.902 0.514 0.275 -0.989 0.603 RESID 162 (K): -1.617 -0.254 0.242 -0.132 -0.700 -0.252 RESID 163 (R): -2.569 -0.342 -0.548 -0.152 ----- -0.618 RESID 164 (N): 1.694 -0.206 -0.231 -0.242 1.365 -0.482 RESID 165 (N): 0.633 0.159 -0.174 -0.126 -0.426 0.556 RESID 166 (V): 9.261 -0.276 -0.020 1.254 0.236 0.606 RESID 167 (V): 8.622 0.711 1.735 0.177 -0.142 0.743 RESID 168 (V): 0.596 0.869 -3.149 -2.088 1.321 0.269 RESID 169 (S): -12.396 0.029 1.224 -2.844 0.414 0.289 RESID 170 (R): 4.252 0.428 -0.641 -1.558 ----- -1.151 RESID 171 (R): 2.718 -0.676 -2.101 0.708 1.164 -0.304 RESID 172 (A): -6.270 -0.120 0.037 -0.228 0.929 -0.210 RESID 173 (V): -3.911 -0.206 0.580 -0.298 0.202 -0.794 RESID 174 (I): 4.211 -0.016 0.796 -0.540 1.197 -0.566 RESID 175 (E): -1.763 -0.133 -1.377 -0.817 -0.082 0.076 RESID 176 (S): -1.217 0.411 -1.933 -1.781 0.614 -0.016 RESID 177 (E): 0.433 0.269 -0.467 -2.198 -0.338 -0.348 RESID 178 (N): 4.492 -0.016 0.099 0.196 -0.648 0.633 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 84 Average Difference: -0.131 +/- 3.469 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 94 Average Difference: 0.015 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 86 Average Difference: 0.006 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 85 Average Difference: 0.158 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 72 Average Difference: -0.202 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 84 Average Difference: -0.162 +/- 0.551 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.107 0.053 RESID 89 (A): C 179.720 179.720 178.908 0.812 RESID 89 (A): CA 54.490 54.490 54.274 0.216 RESID 89 (A): CB 18.220 18.220 17.980 0.239 RESID 90 (K): N 119.500 119.500 118.005 1.495 RESID 90 (K): C 179.090 179.090 178.874 0.216 RESID 90 (K): H 7.980 7.980 8.548 -0.568 RESID 91 (R): N 120.510 120.510 119.593 0.917 RESID 91 (R): HA 4.150 4.150 4.023 0.127 RESID 91 (R): CA 58.300 58.300 58.318 -0.018 RESID 91 (R): CB 30.020 30.020 29.815 0.205 RESID 91 (R): H 8.010 8.010 7.502 0.508 RESID 92 (H): HA 4.120 4.120 2.344 1.776 RESID 92 (H): C 177.360 177.360 176.002 1.358 RESID 92 (H): CB 29.870 29.870 29.385 0.485 RESID 93 (E): N 118.470 118.470 117.746 0.724 RESID 93 (E): HA 3.900 3.900 4.244 -0.344 RESID 93 (E): C 178.740 178.740 178.355 0.385 RESID 93 (E): CA 59.160 59.160 58.186 0.974 RESID 93 (E): CB 28.960 28.960 29.971 -1.011 RESID 93 (E): H 8.190 8.190 7.641 0.549 RESID 94 (A): N 123.080 123.080 123.441 -0.361 RESID 94 (A): HA 4.070 4.070 4.277 -0.207 RESID 94 (A): C 180.330 180.330 179.946 0.384 RESID 94 (A): CA 54.940 54.940 54.231 0.709 RESID 94 (A): CB 18.250 18.250 17.877 0.373 RESID 94 (A): H 8.090 8.090 7.404 0.686 RESID 95 (W): N 119.190 119.190 118.882 0.308 RESID 95 (W): HA 4.040 4.040 4.474 -0.434 RESID 95 (W): C 178.590 178.590 177.504 1.086 RESID 95 (W): CA 61.000 61.000 58.389 2.611 RESID 95 (W): CB 29.160 29.160 27.912 1.248 RESID 95 (W): H 8.060 8.060 7.774 0.286 RESID 96 (I): N 119.570 119.570 118.558 1.012 RESID 96 (I): HA 3.810 3.810 4.320 -0.510 RESID 96 (I): C 179.300 179.300 178.360 0.940 RESID 96 (I): CA 64.540 64.540 63.594 0.946 RESID 96 (I): CB 37.130 37.130 37.064 0.066 RESID 96 (I): H 7.850 7.850 7.547 0.303 RESID 97 (T): N 117.030 117.030 112.647 4.383 RESID 97 (T): HA 3.830 3.830 4.282 -0.452 RESID 97 (T): C 177.080 177.080 176.508 0.572 RESID 97 (T): CA 66.430 66.430 64.997 1.433 RESID 97 (T): CB 68.450 68.450 69.225 -0.775 RESID 97 (T): H 7.900 7.900 8.141 -0.241 RESID 98 (L): N 123.110 123.110 123.047 0.063 RESID 98 (L): HA 3.930 3.930 3.995 -0.065 RESID 98 (L): C 178.160 178.160 178.539 -0.379 RESID 98 (L): CA 57.730 57.730 57.846 -0.116 RESID 98 (L): CB 41.540 41.540 41.447 0.094 RESID 98 (L): H 7.830 7.830 7.876 -0.046 RESID 99 (E): N 120.520 120.520 117.600 2.920 RESID 99 (E): HA 3.880 3.880 3.981 -0.101 RESID 99 (E): C 179.010 179.010 178.237 0.773 RESID 99 (E): CA 59.920 59.920 59.166 0.754 RESID 99 (E): CB 29.350 29.350 29.111 0.239 RESID 99 (E): H 8.560 8.560 7.983 0.577 RESID 100 (K): N 119.950 119.950 116.822 3.128 RESID 100 (K): HA 4.030 4.030 4.375 -0.345 RESID 100 (K): C 177.870 177.870 178.885 -1.015 RESID 100 (K): CA 58.570 58.570 57.931 0.639 RESID 100 (K): CB 31.720 31.720 32.542 -0.822 RESID 100 (K): H 7.800 7.800 7.704 0.096 RESID 101 (A): N 120.690 120.690 123.544 -2.854 RESID 101 (A): HA 4.020 4.020 4.213 -0.193 RESID 101 (A): C 180.990 180.990 179.082 1.908 RESID 101 (A): CA 55.120 55.120 54.063 1.057 RESID 101 (A): CB 17.580 17.580 18.256 -0.676 RESID 101 (A): H 7.800 7.800 8.010 -0.210 RESID 102 (Y): N 118.440 118.440 119.792 -1.352 RESID 102 (Y): HA 4.320 4.320 4.143 0.177 RESID 102 (Y): C 178.590 178.590 177.620 0.970 RESID 102 (Y): CA 59.810 59.810 59.837 -0.026 RESID 102 (Y): CB 38.690 38.690 38.106 0.584 RESID 102 (Y): H 8.580 8.580 8.636 -0.056 RESID 103 (E): N 120.860 120.860 118.824 2.036 RESID 103 (E): HA 3.590 3.590 3.783 -0.193 RESID 103 (E): C 178.100 178.100 177.245 0.855 RESID 103 (E): CA 59.080 59.080 58.514 0.567 RESID 103 (E): CB 29.420 29.420 29.323 0.097 RESID 103 (E): H 8.290 8.290 7.831 0.459 RESID 104 (D): N 116.120 116.120 116.436 -0.316 RESID 104 (D): HA 4.610 4.610 4.630 -0.020 RESID 104 (D): C 174.970 174.970 175.456 -0.486 RESID 104 (D): CA 54.120 54.120 54.151 -0.031 RESID 104 (D): CB 40.480 40.480 41.106 -0.626 RESID 104 (D): H 8.120 8.120 7.807 0.313 RESID 105 (A): N 123.330 123.330 120.184 3.146 RESID 105 (A): HA 4.150 4.150 4.083 0.067 RESID 105 (A): C 177.130 177.130 177.257 -0.127 RESID 105 (A): CA 52.640 52.640 52.781 -0.141 RESID 105 (A): CB 16.300 16.300 16.649 -0.349 RESID 105 (A): H 7.710 7.710 7.438 0.272 RESID 106 (E): N 118.950 118.950 118.661 0.289 RESID 106 (E): HA 4.300 4.300 4.317 -0.017 RESID 106 (E): C 176.730 176.730 177.020 -0.290 RESID 106 (E): CA 55.440 55.440 56.740 -1.300 RESID 106 (E): CB 31.760 31.760 30.731 1.029 RESID 106 (E): H 8.440 8.440 8.386 0.054 RESID 107 (T): N 118.780 118.780 110.420 8.360 RESID 107 (T): HA 4.550 4.550 4.507 0.043 RESID 107 (T): C 174.250 174.250 174.245 0.005 RESID 107 (T): CA 62.360 62.360 60.403 1.957 RESID 107 (T): CB 69.390 69.390 70.756 -1.366 RESID 107 (T): H 8.740 8.740 8.187 0.553 RESID 108 (V): N 120.540 120.540 114.363 6.177 RESID 108 (V): HA 4.630 4.630 4.681 -0.051 RESID 108 (V): C 174.440 174.440 174.023 0.417 RESID 108 (V): CA 59.000 59.000 60.141 -1.141 RESID 108 (V): CB 34.650 34.650 35.080 -0.430 RESID 108 (V): H 9.040 9.040 8.841 0.199 RESID 109 (T): N 115.100 115.100 114.768 0.332 RESID 109 (T): HA 5.380 5.380 4.553 0.827 RESID 109 (T): C 174.580 174.580 173.136 1.444 RESID 109 (T): CA 60.410 60.410 61.987 -1.577 RESID 109 (T): CB 70.610 70.610 70.479 0.131 RESID 109 (T): H 8.170 8.170 8.254 -0.084 RESID 110 (G): N 108.580 108.580 112.480 -3.900 RESID 110 (G): C 170.810 170.810 171.555 -0.745 RESID 110 (G): CA 45.380 45.380 45.215 0.165 RESID 110 (G): H 8.780 8.780 8.202 0.578 RESID 111 (V): N 116.930 116.930 121.061 -4.131 RESID 111 (V): HA 4.780 4.780 4.837 -0.057 RESID 111 (V): C 176.060 176.060 175.432 0.628 RESID 111 (V): CA 59.770 59.770 59.611 0.159 RESID 111 (V): CB 35.750 35.750 34.386 1.364 RESID 111 (V): H 7.810 7.810 8.479 -0.669 RESID 112 (I): N 127.060 127.060 129.333 -2.273 RESID 112 (I): HA 4.230 4.230 4.116 0.114 RESID 112 (I): C 176.180 176.180 175.576 0.604 RESID 112 (I): CA 62.220 62.220 63.075 -0.855 RESID 112 (I): CB 37.480 37.480 36.519 0.961 RESID 112 (I): H 9.240 9.240 8.186 1.054 RESID 113 (N): N 127.510 127.510 125.870 1.640 RESID 113 (N): HA 4.940 4.940 4.827 0.113 RESID 113 (N): C 175.020 175.020 175.370 -0.350 RESID 113 (N): CA 52.290 52.290 53.639 -1.349 RESID 113 (N): CB 39.580 39.580 39.600 -0.020 RESID 113 (N): H 9.010 9.010 8.383 0.627 RESID 114 (G): N 107.150 107.150 108.076 -0.926 RESID 114 (G): C 171.360 171.360 172.216 -0.856 RESID 114 (G): CA 45.520 45.520 44.617 0.902 RESID 114 (G): H 7.620 7.620 7.524 0.096 RESID 115 (K): N 121.670 121.670 121.660 0.010 RESID 115 (K): HA 4.590 4.590 4.396 0.194 RESID 115 (K): C 175.950 175.950 174.562 1.388 RESID 115 (K): CA 55.940 55.940 54.203 1.737 RESID 115 (K): CB 34.040 34.040 34.173 -0.133 RESID 115 (K): H 8.550 8.550 8.090 0.460 RESID 116 (V): N 118.750 118.750 118.099 0.651 RESID 116 (V): HA 4.470 4.470 4.488 -0.018 RESID 116 (V): C 175.110 175.110 174.789 0.321 RESID 116 (V): CA 59.030 59.030 58.844 0.186 RESID 116 (V): CB 35.500 35.500 33.568 1.933 RESID 116 (V): H 8.070 8.070 7.794 0.276 RESID 117 (K): N 122.520 122.520 122.320 0.200 RESID 117 (K): HA 3.930 3.930 4.087 -0.157 RESID 117 (K): C 177.970 177.970 177.185 0.785 RESID 117 (K): CA 58.670 58.670 56.677 1.993 RESID 117 (K): CB 30.940 30.940 31.001 -0.061 RESID 117 (K): H 8.250 8.250 8.454 -0.204 RESID 118 (G): N 113.440 113.440 113.556 -0.116 RESID 118 (G): C 175.540 175.540 173.474 2.066 RESID 118 (G): CA 45.200 45.200 45.086 0.114 RESID 118 (G): H 8.820 8.820 7.904 0.916 RESID 119 (G): N 109.130 109.130 106.133 2.997 RESID 119 (G): C 170.530 170.530 172.166 -1.636 RESID 119 (G): CA 46.840 46.840 43.291 3.549 RESID 119 (G): H 7.930 7.930 7.478 0.452 RESID 120 (F): N 123.370 123.370 117.426 5.944 RESID 120 (F): HA 5.270 5.270 4.565 0.705 RESID 120 (F): C 174.260 174.260 174.276 -0.016 RESID 120 (F): CA 56.340 56.340 57.046 -0.706 RESID 120 (F): CB 43.730 43.730 42.927 0.803 RESID 120 (F): H 8.820 8.820 7.734 1.086 RESID 121 (T): N 114.670 114.670 120.925 -6.255 RESID 121 (T): HA 5.000 5.000 4.921 0.079 RESID 121 (T): C 173.780 173.780 173.958 -0.178 RESID 121 (T): CA 60.500 60.500 60.917 -0.417 RESID 121 (T): CB 69.910 69.910 69.547 0.363 RESID 121 (T): H 8.670 8.670 8.708 -0.038 RESID 122 (V): N 124.340 124.340 120.535 3.805 RESID 122 (V): HA 4.600 4.600 4.263 0.337 RESID 122 (V): C 174.240 174.240 174.011 0.229 RESID 122 (V): CA 59.300 59.300 61.090 -1.790 RESID 122 (V): CB 35.860 35.860 35.495 0.365 RESID 122 (V): H 8.560 8.560 7.900 0.660 RESID 123 (E): N 126.950 126.950 126.340 0.610 RESID 123 (E): HA 4.610 4.610 4.986 -0.376 RESID 123 (E): C 175.840 175.840 175.820 0.020 RESID 123 (E): CA 55.160 55.160 54.764 0.396 RESID 123 (E): CB 30.910 30.910 30.558 0.352 RESID 123 (E): H 8.950 8.950 8.266 0.684 RESID 124 (L): N 129.580 129.580 128.718 0.862 RESID 124 (L): HA 4.660 4.660 4.647 0.013 RESID 124 (L): C 175.350 175.350 176.471 -1.121 RESID 124 (L): CA 53.200 53.200 53.852 -0.652 RESID 124 (L): CB 42.190 42.190 41.563 0.627 RESID 124 (L): H 8.940 8.940 8.853 0.087 RESID 125 (N): N 121.880 121.880 119.620 2.260 RESID 125 (N): HA 4.190 4.190 4.436 -0.246 RESID 125 (N): C 174.690 174.690 175.423 -0.733 RESID 125 (N): CA 53.880 53.880 54.205 -0.325 RESID 125 (N): CB 37.250 37.250 37.716 -0.466 RESID 125 (N): H 8.950 8.950 8.974 -0.024 RESID 126 (G): N 103.140 103.140 103.650 -0.510 RESID 126 (G): C 173.680 173.680 174.580 -0.900 RESID 126 (G): CA 44.880 44.880 45.006 -0.126 RESID 126 (G): H 8.070 8.070 8.136 -0.066 RESID 127 (I): N 122.120 122.120 121.783 0.337 RESID 127 (I): HA 3.970 3.970 3.989 -0.019 RESID 127 (I): C 174.370 174.370 175.423 -1.053 RESID 127 (I): CA 59.530 59.530 60.029 -0.499 RESID 127 (I): CB 38.970 38.970 37.755 1.215 RESID 127 (I): H 7.380 7.380 7.871 -0.491 RESID 128 (R): N 126.630 126.630 124.707 1.923 RESID 128 (R): HA 4.640 4.640 5.101 -0.461 RESID 128 (R): C 174.720 174.720 174.988 -0.268 RESID 128 (R): CA 55.650 55.650 54.724 0.926 RESID 128 (R): CB 31.000 31.000 31.955 -0.955 RESID 128 (R): H 8.170 8.170 8.455 -0.285 RESID 129 (A): N 127.320 127.320 127.807 -0.487 RESID 129 (A): HA 4.850 4.850 4.427 0.423 RESID 129 (A): C 174.970 174.970 175.228 -0.258 RESID 129 (A): CA 49.660 49.660 50.411 -0.751 RESID 129 (A): CB 24.390 24.390 20.980 3.410 RESID 129 (A): H 9.240 9.240 8.502 0.738 RESID 130 (F): N 121.060 121.060 118.510 2.550 RESID 130 (F): HA 5.160 5.160 4.949 0.211 RESID 130 (F): C 172.430 172.430 173.656 -1.226 RESID 130 (F): CA 55.000 55.000 57.136 -2.136 RESID 130 (F): CB 42.400 42.400 42.058 0.342 RESID 130 (F): H 8.660 8.660 8.333 0.327 RESID 131 (L): N 130.250 130.250 128.294 1.956 RESID 131 (L): HA 4.980 4.980 4.844 0.136 RESID 131 (L): CA 49.670 49.670 52.087 -2.417 RESID 131 (L): CB 44.330 44.330 43.646 0.684 RESID 131 (L): H 8.550 8.550 8.796 -0.246 RESID 132 (P): HA 4.000 4.000 4.600 -0.600 RESID 132 (P): C 179.380 179.380 178.175 1.205 RESID 132 (P): CA 62.160 62.160 62.795 -0.635 RESID 133 (G): N 111.470 111.470 108.470 3.000 RESID 133 (G): C 175.590 175.590 176.002 -0.412 RESID 133 (G): CA 47.530 47.530 46.830 0.700 RESID 133 (G): H 9.140 9.140 8.765 0.375 RESID 134 (S): HA 4.350 4.350 4.449 -0.099 RESID 134 (S): C 175.280 175.280 174.428 0.852 RESID 134 (S): CA 59.210 59.210 60.308 -1.098 RESID 134 (S): CB 62.730 62.730 63.074 -0.344 RESID 135 (L): N 118.770 118.770 123.306 -4.536 RESID 135 (L): HA 4.580 4.580 4.739 -0.159 RESID 135 (L): C 177.500 177.500 176.455 1.045 RESID 135 (L): CA 53.770 53.770 53.779 -0.008 RESID 135 (L): H 8.030 8.030 7.459 0.571 RESID 136 (V): N 123.080 123.080 120.207 2.873 RESID 136 (V): HA 3.610 3.610 3.878 -0.268 RESID 136 (V): C 173.150 173.150 175.399 -2.249 RESID 136 (V): CA 65.220 65.220 64.153 1.067 RESID 136 (V): CB 32.020 32.020 32.384 -0.364 RESID 136 (V): H 7.550 7.550 7.622 -0.072 RESID 137 (D): N 117.300 117.300 115.064 2.236 RESID 137 (D): HA 4.340 4.340 4.673 -0.333 RESID 137 (D): C 174.840 174.840 174.565 0.275 RESID 137 (D): CA 52.070 52.070 53.338 -1.268 RESID 137 (D): CB 44.460 44.460 41.654 2.805 RESID 137 (D): H 7.940 7.940 8.007 -0.067 RESID 138 (V): N 116.750 116.750 116.845 -0.095 RESID 138 (V): HA 4.140 4.140 4.231 -0.091 RESID 138 (V): CA 61.190 61.190 61.639 -0.449 RESID 138 (V): CB 33.330 33.330 32.680 0.650 RESID 138 (V): H 10.000 10.000 8.044 1.956 RESID 140 (P): HA 4.510 4.510 4.514 -0.004 RESID 140 (P): C 175.860 175.860 176.071 -0.211 RESID 141 (V): N 124.910 124.910 122.188 2.722 RESID 141 (V): HA 3.900 3.900 4.301 -0.401 RESID 141 (V): C 175.120 175.120 176.024 -0.904 RESID 141 (V): CA 62.720 62.720 59.730 2.990 RESID 141 (V): CB 31.870 31.870 34.852 -2.982 RESID 141 (V): H 8.110 8.110 8.416 -0.306 RESID 142 (R): N 119.730 119.730 124.114 -4.384 RESID 142 (R): HA 4.620 4.620 4.126 0.494 RESID 142 (R): C 173.520 173.520 175.711 -2.191 RESID 142 (R): CA 53.020 53.020 57.759 -4.739 RESID 142 (R): CB 30.480 30.480 30.135 0.345 RESID 142 (R): H 7.440 7.440 8.507 -1.067 RESID 143 (D): N 119.780 119.780 120.640 -0.860 RESID 143 (D): HA 4.670 4.670 4.730 -0.060 RESID 143 (D): C 175.970 175.970 175.974 -0.004 RESID 143 (D): CA 54.030 54.030 54.372 -0.342 RESID 143 (D): CB 41.730 41.730 41.313 0.417 RESID 143 (D): H 7.880 7.880 8.135 -0.255 RESID 144 (T): N 110.060 110.060 114.824 -4.764 RESID 144 (T): HA 4.110 4.110 4.403 -0.293 RESID 144 (T): C 175.730 175.730 175.261 0.469 RESID 144 (T): CA 61.520 61.520 61.567 -0.047 RESID 144 (T): CB 68.610 68.610 69.054 -0.444 RESID 144 (T): H 8.030 8.030 8.546 -0.516 RESID 145 (L): N 124.820 124.820 122.793 2.027 RESID 145 (L): HA 4.700 4.700 4.456 0.244 RESID 145 (L): C 178.010 178.010 176.656 1.354 RESID 145 (L): CA 57.350 57.350 55.537 1.813 RESID 145 (L): CB 42.100 42.100 42.622 -0.522 RESID 145 (L): H 8.050 8.050 7.928 0.122 RESID 146 (H): N 116.310 116.310 114.575 1.735 RESID 146 (H): HA 4.540 4.540 4.587 -0.047 RESID 146 (H): C 175.000 175.000 174.469 0.531 RESID 146 (H): H 8.120 8.120 8.489 -0.369 RESID 147 (L): N 120.320 120.320 121.083 -0.763 RESID 147 (L): HA 4.070 4.070 4.351 -0.281 RESID 147 (L): C 176.810 176.810 175.532 1.278 RESID 147 (L): CA 54.710 54.710 54.297 0.413 RESID 147 (L): CB 41.960 41.960 41.630 0.330 RESID 147 (L): H 7.620 7.620 7.466 0.154 RESID 148 (E): N 118.950 118.950 118.428 0.522 RESID 148 (E): HA 3.780 3.780 4.480 -0.700 RESID 148 (E): C 177.480 177.480 176.137 1.343 RESID 148 (E): CA 58.430 58.430 55.928 2.502 RESID 148 (E): CB 29.680 29.680 30.695 -1.016 RESID 148 (E): H 7.760 7.760 7.525 0.235 RESID 149 (G): N 111.070 111.070 110.742 0.328 RESID 149 (G): C 173.820 173.820 174.150 -0.330 RESID 149 (G): CA 45.530 45.530 45.375 0.155 RESID 149 (G): H 8.630 8.630 8.551 0.079 RESID 150 (K): N 119.380 119.380 120.363 -0.983 RESID 150 (K): HA 4.330 4.330 4.299 0.031 RESID 150 (K): C 175.110 175.110 175.349 -0.239 RESID 150 (K): CA 55.170 55.170 56.081 -0.911 RESID 150 (K): CB 33.550 33.550 33.203 0.347 RESID 150 (K): H 7.520 7.520 7.958 -0.438 RESID 151 (E): N 122.850 122.850 123.882 -1.032 RESID 151 (E): HA 4.470 4.470 4.428 0.042 RESID 151 (E): C 175.510 175.510 174.932 0.578 RESID 151 (E): CA 56.340 56.340 55.248 1.092 RESID 151 (E): CB 30.010 30.010 30.155 -0.145 RESID 151 (E): H 8.410 8.410 8.431 -0.021 RESID 152 (L): N 127.520 127.520 126.182 1.338 RESID 152 (L): HA 4.540 4.540 4.517 0.023 RESID 152 (L): C 173.750 173.750 174.427 -0.677 RESID 152 (L): CA 52.820 52.820 54.096 -1.276 RESID 152 (L): H 8.850 8.850 7.888 0.962 RESID 153 (E): N 116.500 116.500 122.645 -6.145 RESID 153 (E): HA 4.580 4.580 4.269 0.311 RESID 153 (E): C 175.120 175.120 174.886 0.234 RESID 153 (E): CA 55.160 55.160 56.007 -0.847 RESID 153 (E): H 7.110 7.110 8.108 -0.998 RESID 154 (F): N 115.150 115.150 121.296 -6.146 RESID 154 (F): HA 4.860 4.860 4.805 0.055 RESID 154 (F): C 175.630 175.630 173.886 1.744 RESID 154 (F): CA 57.190 57.190 56.604 0.586 RESID 154 (F): CB 44.250 44.250 42.157 2.093 RESID 154 (F): H 8.910 8.910 8.352 0.558 RESID 155 (K): N 114.560 114.560 118.797 -4.237 RESID 155 (K): HA 4.710 4.710 4.590 0.120 RESID 155 (K): C 176.500 176.500 175.451 1.049 RESID 155 (K): CA 53.600 53.600 55.660 -2.060 RESID 155 (K): CB 33.960 33.960 35.096 -1.136 RESID 155 (K): H 8.100 8.100 8.490 -0.390 RESID 156 (V): N 124.530 124.530 123.919 0.611 RESID 156 (V): C 175.630 175.630 175.435 0.195 RESID 156 (V): CA 62.690 62.690 63.434 -0.744 RESID 156 (V): CB 31.600 31.600 30.743 0.857 RESID 156 (V): H 9.920 9.920 8.174 1.746 RESID 157 (I): N 119.590 119.590 126.558 -6.968 RESID 157 (I): HA 4.720 4.720 4.388 0.332 RESID 157 (I): C 176.190 176.190 175.116 1.074 RESID 157 (I): CA 61.050 61.050 60.575 0.475 RESID 157 (I): CB 39.170 39.170 38.901 0.269 RESID 157 (I): H 8.530 8.530 8.818 -0.288 RESID 158 (K): N 122.460 122.460 119.699 2.761 RESID 158 (K): HA 4.200 4.200 4.287 -0.087 RESID 158 (K): C 173.000 173.000 173.695 -0.695 RESID 158 (K): CA 56.800 56.800 56.166 0.634 RESID 158 (K): CB 35.640 35.640 35.259 0.381 RESID 158 (K): H 7.600 7.600 8.097 -0.497 RESID 159 (L): N 125.430 125.430 121.252 4.178 RESID 159 (L): HA 4.620 4.620 4.823 -0.203 RESID 159 (L): C 174.390 174.390 174.499 -0.109 RESID 159 (L): CA 54.510 54.510 53.974 0.536 RESID 159 (L): H 7.950 7.950 7.794 0.156 RESID 160 (D): N 124.740 124.740 123.986 0.754 RESID 160 (D): HA 4.670 4.670 4.873 -0.203 RESID 160 (D): C 176.020 176.020 175.709 0.311 RESID 160 (D): CA 52.620 52.620 53.553 -0.933 RESID 160 (D): CB 42.050 42.050 42.393 -0.343 RESID 160 (D): H 8.760 8.760 8.154 0.606 RESID 161 (Q): N 126.490 126.490 124.428 2.062 RESID 161 (Q): HA 3.120 3.120 4.046 -0.926 RESID 161 (Q): C 178.280 178.280 177.269 1.011 RESID 161 (Q): CA 58.770 58.770 58.647 0.123 RESID 161 (Q): CB 27.840 27.840 29.105 -1.265 RESID 161 (Q): H 9.110 9.110 8.828 0.282 RESID 162 (K): N 119.150 119.150 118.154 0.996 RESID 162 (K): HA 3.800 3.800 4.197 -0.397 RESID 162 (K): C 177.900 177.900 177.603 0.297 RESID 162 (K): CA 58.700 58.700 57.885 0.816 RESID 162 (K): CB 31.390 31.390 32.423 -1.033 RESID 162 (K): H 8.070 8.070 8.103 -0.033 RESID 163 (R): N 114.850 114.850 116.312 -1.462 RESID 163 (R): HA 4.150 4.150 4.287 -0.137 RESID 163 (R): C 174.750 174.750 176.409 -1.659 RESID 163 (R): CA 54.800 54.800 55.838 -1.038 RESID 163 (R): H 7.010 7.010 7.501 -0.491 RESID 164 (N): N 117.810 117.810 117.303 0.507 RESID 164 (N): HA 4.130 4.130 4.388 -0.258 RESID 164 (N): C 173.880 173.880 173.665 0.215 RESID 164 (N): CA 53.960 53.960 54.290 -0.330 RESID 164 (N): CB 37.530 37.530 37.539 -0.009 RESID 164 (N): H 7.750 7.750 8.139 -0.389 RESID 165 (N): N 116.170 116.170 117.711 -1.541 RESID 165 (N): HA 5.060 5.060 4.904 0.156 RESID 165 (N): C 172.990 172.990 172.503 0.487 RESID 165 (N): CA 52.440 52.440 52.767 -0.327 RESID 165 (N): CB 41.820 41.820 41.771 0.049 RESID 165 (N): H 8.020 8.020 7.616 0.404 RESID 166 (V): N 124.790 124.790 122.585 2.205 RESID 166 (V): HA 4.500 4.500 4.359 0.141 RESID 166 (V): C 174.190 174.190 174.928 -0.738 RESID 166 (V): CA 61.030 61.030 60.731 0.299 RESID 166 (V): CB 34.620 34.620 34.517 0.103 RESID 166 (V): H 8.380 8.380 8.375 0.005 RESID 167 (V): N 128.000 128.000 119.699 8.301 RESID 167 (V): HA 5.250 5.250 4.672 0.578 RESID 167 (V): C 176.000 176.000 173.322 2.678 RESID 167 (V): CA 60.610 60.610 59.433 1.177 RESID 167 (V): CB 33.900 33.900 34.855 -0.955 RESID 167 (V): H 8.710 8.710 7.849 0.861 RESID 168 (V): N 118.360 118.360 118.631 -0.271 RESID 168 (V): HA 5.240 5.240 4.450 0.790 RESID 168 (V): C 172.800 172.800 176.325 -3.525 RESID 168 (V): CA 57.860 57.860 60.164 -2.304 RESID 168 (V): CB 35.350 35.350 33.938 1.412 RESID 168 (V): H 8.560 8.560 8.096 0.464 RESID 169 (S): N 106.720 106.720 120.203 -13.483 RESID 169 (S): HA 4.480 4.480 4.794 -0.314 RESID 169 (S): C 175.950 175.950 174.305 1.645 RESID 169 (S): CA 55.550 55.550 57.666 -2.116 RESID 169 (S): CB 64.980 64.980 64.419 0.561 RESID 169 (S): H 8.600 8.600 8.743 -0.143 RESID 170 (R): N 129.620 129.620 119.518 10.102 RESID 170 (R): HA 4.710 4.710 4.395 0.315 RESID 170 (R): C 177.870 177.870 178.691 -0.821 RESID 170 (R): CA 57.150 57.150 57.796 -0.646 RESID 170 (R): H 7.610 7.610 8.698 -1.088 RESID 171 (R): N 122.230 122.230 121.245 0.985 RESID 171 (R): HA 3.470 3.470 4.273 -0.803 RESID 171 (R): C 175.760 175.760 177.973 -2.213 RESID 171 (R): CA 59.430 59.430 58.052 1.378 RESID 171 (R): CB 30.410 30.410 29.919 0.490 RESID 171 (R): H 8.260 8.260 8.704 -0.444 RESID 172 (A): N 116.490 116.490 120.181 -3.691 RESID 172 (A): HA 4.050 4.050 4.259 -0.209 RESID 172 (A): C 179.480 179.480 178.905 0.575 RESID 172 (A): CA 54.010 54.010 53.842 0.168 RESID 172 (A): CB 18.890 18.890 17.942 0.948 RESID 172 (A): H 7.760 7.760 8.420 -0.660 RESID 173 (V): N 116.440 116.440 120.621 -4.181 RESID 173 (V): HA 3.470 3.470 3.663 -0.193 RESID 173 (V): C 177.680 177.680 176.844 0.836 RESID 173 (V): CA 65.080 65.080 66.070 -0.990 RESID 173 (V): CB 31.880 31.880 32.253 -0.373 RESID 173 (V): H 7.210 7.210 7.267 -0.057 RESID 174 (I): N 119.790 119.790 115.992 3.798 RESID 174 (I): HA 3.680 3.680 3.892 -0.212 RESID 174 (I): C 178.310 178.310 177.450 0.860 RESID 174 (I): CA 63.770 63.770 63.920 -0.150 RESID 174 (I): CB 38.450 38.450 37.007 1.443 RESID 174 (I): H 7.160 7.160 7.315 -0.155 RESID 175 (E): N 117.810 117.810 121.236 -3.426 RESID 175 (E): HA 4.030 4.030 3.921 0.109 RESID 175 (E): C 177.170 177.170 179.291 -2.121 RESID 175 (E): CA 57.190 57.190 59.502 -2.312 RESID 175 (E): CB 29.640 29.640 28.761 0.879 RESID 175 (E): H 8.250 8.250 8.469 -0.219 RESID 176 (S): N 114.300 114.300 114.624 -0.324 RESID 176 (S): HA 4.320 4.320 4.073 0.247 RESID 176 (S): C 174.930 174.930 176.831 -1.901 RESID 176 (S): CA 59.060 59.060 61.267 -2.207 RESID 176 (S): CB 63.640 63.640 62.757 0.883 RESID 176 (S): H 7.460 7.460 7.949 -0.489 RESID 177 (E): N 121.860 121.860 121.025 0.835 RESID 177 (E): HA 4.170 4.170 4.034 0.136 RESID 177 (E): C 176.340 176.340 177.839 -1.499 RESID 177 (E): CA 56.640 56.640 58.811 -2.171 RESID 177 (E): CB 29.750 29.750 29.957 -0.207 RESID 177 (E): H 7.890 7.890 7.683 0.207 RESID 178 (N): N 119.030 119.030 117.318 1.712 RESID 178 (N): HA 4.700 4.700 4.867 -0.167 RESID 178 (N): C 174.230 174.230 174.602 -0.372 RESID 178 (N): CA 53.010 53.010 51.995 1.015 RESID 178 (N): CB 39.080 39.080 38.908 0.172 RESID 178 (N): H 8.110 8.110 8.150 -0.040 N HA C CA CB H RESID 90 (K): 1.495 ----- 0.216 ----- ----- -0.568 RESID 91 (R): 0.917 0.127 ----- -0.018 0.205 0.508 RESID 92 (H): ----- 1.776 1.358 ----- 0.485 ----- RESID 93 (E): 0.724 -0.344 0.385 0.974 -1.011 0.549 RESID 94 (A): -0.361 -0.207 0.384 0.709 0.373 0.686 RESID 95 (W): 0.308 -0.434 1.086 2.611 1.248 0.286 RESID 96 (I): 1.012 -0.510 0.940 0.946 0.066 0.303 RESID 97 (T): 4.383 -0.452 0.572 1.433 -0.775 -0.241 RESID 98 (L): 0.063 -0.065 -0.379 -0.116 0.094 -0.046 RESID 99 (E): 2.920 -0.101 0.773 0.754 0.239 0.577 RESID 100 (K): 3.128 -0.345 -1.015 0.639 -0.822 0.096 RESID 101 (A): -2.854 -0.193 1.908 1.057 -0.676 -0.210 RESID 102 (Y): -1.352 0.177 0.970 -0.026 0.584 -0.056 RESID 103 (E): 2.036 -0.193 0.855 0.567 0.097 0.459 RESID 104 (D): -0.316 -0.020 -0.486 -0.031 -0.626 0.313 RESID 105 (A): 3.146 0.067 -0.127 -0.141 -0.349 0.272 RESID 106 (E): 0.289 -0.017 -0.290 -1.300 1.029 0.054 RESID 107 (T): 8.360 0.043 0.005 1.957 -1.366 0.553 RESID 108 (V): 6.177 -0.051 0.417 -1.141 -0.430 0.199 RESID 109 (T): 0.332 0.827 1.444 -1.577 0.131 -0.084 RESID 110 (G): -3.900 ----- -0.745 0.165 ----- 0.578 RESID 111 (V): -4.131 -0.057 0.628 0.159 1.364 -0.669 RESID 112 (I): -2.273 0.114 0.604 -0.855 0.961 1.054 RESID 113 (N): 1.640 0.113 -0.350 -1.349 -0.020 0.627 RESID 114 (G): -0.926 ----- -0.856 0.902 ----- 0.096 RESID 115 (K): 0.010 0.194 1.388 1.737 -0.133 0.460 RESID 116 (V): 0.651 -0.018 0.321 0.186 1.933 0.276 RESID 117 (K): 0.200 -0.157 0.785 1.993 -0.061 -0.204 RESID 118 (G): -0.116 ----- 2.066 0.114 ----- 0.916 RESID 119 (G): 2.997 ----- -1.636 3.549 ----- 0.452 RESID 120 (F): 5.944 0.705 -0.016 -0.706 0.803 1.086 RESID 121 (T): -6.255 0.079 -0.178 -0.417 0.363 -0.038 RESID 122 (V): 3.805 0.337 0.229 -1.790 0.365 0.660 RESID 123 (E): 0.610 -0.376 0.020 0.396 0.352 0.684 RESID 124 (L): 0.862 0.013 -1.121 -0.652 0.627 0.087 RESID 125 (N): 2.260 -0.246 -0.733 -0.325 -0.466 -0.024 RESID 126 (G): -0.510 ----- -0.900 -0.126 ----- -0.066 RESID 127 (I): 0.337 -0.019 -1.053 -0.499 1.215 -0.491 RESID 128 (R): 1.923 -0.461 -0.268 0.926 -0.955 -0.285 RESID 129 (A): -0.487 0.423 -0.258 -0.751 3.410 0.738 RESID 130 (F): 2.550 0.211 -1.226 -2.136 0.342 0.327 RESID 131 (L): 1.956 0.136 ----- -2.417 0.684 -0.246 RESID 132 (P): ----- -0.600 1.205 -0.635 ----- ----- RESID 133 (G): 3.000 ----- -0.412 0.700 ----- 0.375 RESID 134 (S): ----- -0.099 0.852 -1.098 -0.344 ----- RESID 135 (L): -4.536 -0.159 1.045 -0.008 ----- 0.571 RESID 136 (V): 2.873 -0.268 -2.249 1.067 -0.364 -0.072 RESID 137 (D): 2.236 -0.333 0.275 -1.268 2.805 -0.067 RESID 138 (V): -0.095 -0.091 ----- -0.449 0.650 1.956 RESID 140 (P): ----- -0.004 -0.211 ----- ----- ----- RESID 141 (V): 2.722 -0.401 -0.904 2.990 -2.982 -0.306 RESID 142 (R): -4.384 0.494 -2.191 -4.739 0.345 -1.067 RESID 143 (D): -0.860 -0.060 -0.004 -0.342 0.417 -0.255 RESID 144 (T): -4.764 -0.293 0.469 -0.047 -0.444 -0.516 RESID 145 (L): 2.027 0.244 1.354 1.813 -0.522 0.122 RESID 146 (H): 1.735 -0.047 0.531 ----- ----- -0.369 RESID 147 (L): -0.763 -0.281 1.278 0.413 0.330 0.154 RESID 148 (E): 0.522 -0.700 1.343 2.502 -1.016 0.235 RESID 149 (G): 0.328 ----- -0.330 0.155 ----- 0.079 RESID 150 (K): -0.983 0.031 -0.239 -0.911 0.347 -0.438 RESID 151 (E): -1.032 0.042 0.578 1.092 -0.145 -0.021 RESID 152 (L): 1.338 0.023 -0.677 -1.276 ----- 0.962 RESID 153 (E): -6.145 0.311 0.234 -0.847 ----- -0.998 RESID 154 (F): -6.146 0.055 1.744 0.586 2.093 0.558 RESID 155 (K): -4.237 0.120 1.049 -2.060 -1.136 -0.390 RESID 156 (V): 0.611 ----- 0.195 -0.744 0.857 1.746 RESID 157 (I): -6.968 0.332 1.074 0.475 0.269 -0.288 RESID 158 (K): 2.761 -0.087 -0.695 0.634 0.381 -0.497 RESID 159 (L): 4.178 -0.203 -0.109 0.536 ----- 0.156 RESID 160 (D): 0.754 -0.203 0.311 -0.933 -0.343 0.606 RESID 161 (Q): 2.062 -0.926 1.011 0.123 -1.265 0.282 RESID 162 (K): 0.996 -0.397 0.297 0.816 -1.033 -0.033 RESID 163 (R): -1.462 -0.137 -1.659 -1.038 ----- -0.491 RESID 164 (N): 0.507 -0.258 0.215 -0.330 -0.009 -0.389 RESID 165 (N): -1.541 0.156 0.487 -0.327 0.049 0.404 RESID 166 (V): 2.205 0.141 -0.738 0.299 0.103 0.005 RESID 167 (V): 8.301 0.578 2.678 1.177 -0.955 0.861 RESID 168 (V): -0.271 0.790 -3.525 -2.304 1.412 0.464 RESID 169 (S): -13.483 -0.314 1.645 -2.116 0.561 -0.143 RESID 170 (R): 10.102 0.315 -0.821 -0.646 ----- -1.088 RESID 171 (R): 0.985 -0.803 -2.213 1.378 0.490 -0.444 RESID 172 (A): -3.691 -0.209 0.575 0.168 0.948 -0.660 RESID 173 (V): -4.181 -0.193 0.836 -0.990 -0.373 -0.057 RESID 174 (I): 3.798 -0.212 0.860 -0.150 1.443 -0.155 RESID 175 (E): -3.426 0.109 -2.121 -2.312 0.879 -0.219 RESID 176 (S): -0.324 0.247 -1.901 -2.207 0.883 -0.489 RESID 177 (E): 0.835 0.136 -1.499 -2.171 -0.207 0.207 RESID 178 (N): 1.712 -0.167 -0.372 1.015 0.172 -0.040 DATA CS_STAT_INFO N RMS: 3.514 ppm Count: 84 Average Difference: -0.296 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 94 Average Difference: 0.040 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 86 Average Difference: -0.067 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 85 Average Difference: 0.075 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 72 Average Difference: -0.192 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 84 Average Difference: -0.118 +/- 0.544 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.022 0.138 RESID 89 (A): C 179.720 179.720 178.495 1.225 RESID 89 (A): CA 54.490 54.490 54.184 0.306 RESID 89 (A): CB 18.220 18.220 19.122 -0.902 RESID 90 (K): N 119.500 119.500 117.304 2.196 RESID 90 (K): C 179.090 179.090 178.133 0.957 RESID 90 (K): H 7.980 7.980 8.476 -0.496 RESID 91 (R): N 120.510 120.510 119.072 1.438 RESID 91 (R): HA 4.150 4.150 3.972 0.178 RESID 91 (R): CA 58.300 58.300 57.667 0.633 RESID 91 (R): CB 30.020 30.020 29.307 0.713 RESID 91 (R): H 8.010 8.010 7.629 0.381 RESID 92 (H): HA 4.120 4.120 2.638 1.482 RESID 92 (H): C 177.360 177.360 176.245 1.115 RESID 92 (H): CB 29.870 29.870 29.497 0.373 RESID 93 (E): N 118.470 118.470 117.632 0.838 RESID 93 (E): HA 3.900 3.900 4.181 -0.281 RESID 93 (E): C 178.740 178.740 178.261 0.479 RESID 93 (E): CA 59.160 59.160 58.243 0.917 RESID 93 (E): CB 28.960 28.960 30.087 -1.127 RESID 93 (E): H 8.190 8.190 7.629 0.561 RESID 94 (A): N 123.080 123.080 123.072 0.008 RESID 94 (A): HA 4.070 4.070 4.195 -0.125 RESID 94 (A): C 180.330 180.330 179.661 0.669 RESID 94 (A): CA 54.940 54.940 54.277 0.663 RESID 94 (A): CB 18.250 18.250 18.201 0.049 RESID 94 (A): H 8.090 8.090 7.353 0.737 RESID 95 (W): N 119.190 119.190 119.704 -0.514 RESID 95 (W): HA 4.040 4.040 4.397 -0.357 RESID 95 (W): C 178.590 178.590 178.732 -0.142 RESID 95 (W): CA 61.000 61.000 58.914 2.086 RESID 95 (W): CB 29.160 29.160 28.343 0.817 RESID 95 (W): H 8.060 8.060 8.016 0.044 RESID 96 (I): N 119.570 119.570 116.155 3.415 RESID 96 (I): HA 3.810 3.810 3.785 0.025 RESID 96 (I): C 179.300 179.300 176.892 2.408 RESID 96 (I): CA 64.540 64.540 64.424 0.116 RESID 96 (I): CB 37.130 37.130 37.098 0.032 RESID 96 (I): H 7.850 7.850 7.431 0.419 RESID 97 (T): N 117.030 117.030 115.074 1.956 RESID 97 (T): HA 3.830 3.830 4.245 -0.415 RESID 97 (T): C 177.080 177.080 176.768 0.312 RESID 97 (T): CA 66.430 66.430 65.423 1.007 RESID 97 (T): CB 68.450 68.450 69.096 -0.646 RESID 97 (T): H 7.900 7.900 8.002 -0.102 RESID 98 (L): N 123.110 123.110 120.948 2.162 RESID 98 (L): HA 3.930 3.930 4.070 -0.140 RESID 98 (L): C 178.160 178.160 178.046 0.114 RESID 98 (L): CA 57.730 57.730 57.386 0.344 RESID 98 (L): CB 41.540 41.540 41.133 0.407 RESID 98 (L): H 7.830 7.830 7.884 -0.054 RESID 99 (E): N 120.520 120.520 118.005 2.515 RESID 99 (E): HA 3.880 3.880 3.952 -0.072 RESID 99 (E): C 179.010 179.010 178.506 0.504 RESID 99 (E): CA 59.920 59.920 59.397 0.523 RESID 99 (E): CB 29.350 29.350 29.131 0.219 RESID 99 (E): H 8.560 8.560 8.384 0.176 RESID 100 (K): N 119.950 119.950 117.387 2.563 RESID 100 (K): HA 4.030 4.030 4.261 -0.231 RESID 100 (K): C 177.870 177.870 177.946 -0.076 RESID 100 (K): CA 58.570 58.570 58.271 0.299 RESID 100 (K): CB 31.720 31.720 32.767 -1.047 RESID 100 (K): H 7.800 7.800 7.616 0.184 RESID 101 (A): N 120.690 120.690 124.332 -3.642 RESID 101 (A): HA 4.020 4.020 4.334 -0.314 RESID 101 (A): C 180.990 180.990 180.040 0.950 RESID 101 (A): CA 55.120 55.120 54.843 0.277 RESID 101 (A): CB 17.580 17.580 18.236 -0.656 RESID 101 (A): H 7.800 7.800 7.216 0.584 RESID 102 (Y): N 118.440 118.440 119.639 -1.199 RESID 102 (Y): HA 4.320 4.320 4.135 0.185 RESID 102 (Y): C 178.590 178.590 178.380 0.210 RESID 102 (Y): CA 59.810 59.810 59.949 -0.139 RESID 102 (Y): CB 38.690 38.690 37.901 0.789 RESID 102 (Y): H 8.580 8.580 7.947 0.633 RESID 103 (E): N 120.860 120.860 118.497 2.363 RESID 103 (E): HA 3.590 3.590 3.836 -0.246 RESID 103 (E): C 178.100 178.100 176.778 1.322 RESID 103 (E): CA 59.080 59.080 58.680 0.400 RESID 103 (E): CB 29.420 29.420 29.456 -0.036 RESID 103 (E): H 8.290 8.290 7.845 0.445 RESID 104 (D): N 116.120 116.120 116.348 -0.228 RESID 104 (D): HA 4.610 4.610 4.734 -0.124 RESID 104 (D): C 174.970 174.970 174.795 0.175 RESID 104 (D): CA 54.120 54.120 53.361 0.759 RESID 104 (D): CB 40.480 40.480 40.488 -0.008 RESID 104 (D): H 8.120 8.120 7.734 0.386 RESID 105 (A): N 123.330 123.330 121.204 2.126 RESID 105 (A): HA 4.150 4.150 3.998 0.152 RESID 105 (A): C 177.130 177.130 177.260 -0.130 RESID 105 (A): CA 52.640 52.640 52.959 -0.320 RESID 105 (A): CB 16.300 16.300 17.203 -0.903 RESID 105 (A): H 7.710 7.710 7.420 0.290 RESID 106 (E): N 118.950 118.950 120.129 -1.179 RESID 106 (E): HA 4.300 4.300 4.271 0.029 RESID 106 (E): C 176.730 176.730 176.595 0.135 RESID 106 (E): CA 55.440 55.440 56.940 -1.500 RESID 106 (E): CB 31.760 31.760 31.211 0.549 RESID 106 (E): H 8.440 8.440 8.052 0.388 RESID 107 (T): N 118.780 118.780 116.540 2.240 RESID 107 (T): HA 4.550 4.550 4.384 0.166 RESID 107 (T): C 174.250 174.250 173.697 0.553 RESID 107 (T): CA 62.360 62.360 60.747 1.613 RESID 107 (T): CB 69.390 69.390 69.527 -0.137 RESID 107 (T): H 8.740 8.740 8.208 0.532 RESID 108 (V): N 120.540 120.540 117.974 2.566 RESID 108 (V): HA 4.630 4.630 4.743 -0.113 RESID 108 (V): C 174.440 174.440 173.860 0.580 RESID 108 (V): CA 59.000 59.000 59.926 -0.926 RESID 108 (V): CB 34.650 34.650 35.449 -0.799 RESID 108 (V): H 9.040 9.040 8.648 0.392 RESID 109 (T): N 115.100 115.100 114.139 0.961 RESID 109 (T): HA 5.380 5.380 4.575 0.805 RESID 109 (T): C 174.580 174.580 172.981 1.599 RESID 109 (T): CA 60.410 60.410 61.691 -1.281 RESID 109 (T): CB 70.610 70.610 69.712 0.898 RESID 109 (T): H 8.170 8.170 8.371 -0.201 RESID 110 (G): N 108.580 108.580 114.421 -5.841 RESID 110 (G): C 170.810 170.810 171.585 -0.775 RESID 110 (G): CA 45.380 45.380 45.462 -0.082 RESID 110 (G): H 8.780 8.780 8.272 0.508 RESID 111 (V): N 116.930 116.930 121.009 -4.079 RESID 111 (V): HA 4.780 4.780 4.764 0.016 RESID 111 (V): C 176.060 176.060 175.834 0.226 RESID 111 (V): CA 59.770 59.770 59.738 0.032 RESID 111 (V): CB 35.750 35.750 34.300 1.450 RESID 111 (V): H 7.810 7.810 8.567 -0.757 RESID 112 (I): N 127.060 127.060 129.324 -2.264 RESID 112 (I): HA 4.230 4.230 4.107 0.123 RESID 112 (I): C 176.180 176.180 175.368 0.812 RESID 112 (I): CA 62.220 62.220 62.966 -0.746 RESID 112 (I): CB 37.480 37.480 35.947 1.533 RESID 112 (I): H 9.240 9.240 8.126 1.114 RESID 113 (N): N 127.510 127.510 126.238 1.272 RESID 113 (N): HA 4.940 4.940 4.772 0.168 RESID 113 (N): C 175.020 175.020 175.626 -0.606 RESID 113 (N): CA 52.290 52.290 53.695 -1.405 RESID 113 (N): CB 39.580 39.580 40.150 -0.570 RESID 113 (N): H 9.010 9.010 8.216 0.794 RESID 114 (G): N 107.150 107.150 108.116 -0.966 RESID 114 (G): C 171.360 171.360 172.006 -0.646 RESID 114 (G): CA 45.520 45.520 44.532 0.988 RESID 114 (G): H 7.620 7.620 7.582 0.038 RESID 115 (K): N 121.670 121.670 121.633 0.037 RESID 115 (K): HA 4.590 4.590 4.394 0.196 RESID 115 (K): C 175.950 175.950 174.841 1.109 RESID 115 (K): CA 55.940 55.940 54.623 1.317 RESID 115 (K): CB 34.040 34.040 34.809 -0.769 RESID 115 (K): H 8.550 8.550 8.110 0.440 RESID 116 (V): N 118.750 118.750 116.368 2.382 RESID 116 (V): HA 4.470 4.470 4.436 0.034 RESID 116 (V): C 175.110 175.110 174.879 0.231 RESID 116 (V): CA 59.030 59.030 59.195 -0.165 RESID 116 (V): CB 35.500 35.500 34.340 1.160 RESID 116 (V): H 8.070 8.070 8.308 -0.238 RESID 117 (K): N 122.520 122.520 121.851 0.669 RESID 117 (K): HA 3.930 3.930 4.001 -0.071 RESID 117 (K): C 177.970 177.970 177.107 0.863 RESID 117 (K): CA 58.670 58.670 57.263 1.407 RESID 117 (K): CB 30.940 30.940 30.696 0.244 RESID 117 (K): H 8.250 8.250 8.445 -0.195 RESID 118 (G): N 113.440 113.440 112.815 0.625 RESID 118 (G): C 175.540 175.540 173.643 1.897 RESID 118 (G): CA 45.200 45.200 45.335 -0.135 RESID 118 (G): H 8.820 8.820 7.931 0.889 RESID 119 (G): N 109.130 109.130 106.487 2.643 RESID 119 (G): C 170.530 170.530 172.281 -1.751 RESID 119 (G): CA 46.840 46.840 43.301 3.539 RESID 119 (G): H 7.930 7.930 7.483 0.447 RESID 120 (F): N 123.370 123.370 117.017 6.353 RESID 120 (F): HA 5.270 5.270 4.611 0.659 RESID 120 (F): C 174.260 174.260 174.182 0.078 RESID 120 (F): CA 56.340 56.340 57.177 -0.837 RESID 120 (F): CB 43.730 43.730 43.891 -0.161 RESID 120 (F): H 8.820 8.820 7.804 1.016 RESID 121 (T): N 114.670 114.670 116.258 -1.588 RESID 121 (T): HA 5.000 5.000 5.035 -0.035 RESID 121 (T): C 173.780 173.780 173.314 0.466 RESID 121 (T): CA 60.500 60.500 60.788 -0.288 RESID 121 (T): CB 69.910 69.910 71.344 -1.434 RESID 121 (T): H 8.670 8.670 8.783 -0.113 RESID 122 (V): N 124.340 124.340 119.916 4.424 RESID 122 (V): HA 4.600 4.600 4.374 0.226 RESID 122 (V): C 174.240 174.240 173.931 0.309 RESID 122 (V): CA 59.300 59.300 60.536 -1.236 RESID 122 (V): CB 35.860 35.860 36.091 -0.231 RESID 122 (V): H 8.560 8.560 8.305 0.255 RESID 123 (E): N 126.950 126.950 124.055 2.895 RESID 123 (E): HA 4.610 4.610 5.139 -0.529 RESID 123 (E): C 175.840 175.840 175.966 -0.126 RESID 123 (E): CA 55.160 55.160 54.656 0.504 RESID 123 (E): CB 30.910 30.910 31.356 -0.446 RESID 123 (E): H 8.950 8.950 8.597 0.353 RESID 124 (L): N 129.580 129.580 128.594 0.986 RESID 124 (L): HA 4.660 4.660 4.746 -0.086 RESID 124 (L): C 175.350 175.350 176.390 -1.040 RESID 124 (L): CA 53.200 53.200 53.543 -0.343 RESID 124 (L): CB 42.190 42.190 41.421 0.769 RESID 124 (L): H 8.940 8.940 8.866 0.074 RESID 125 (N): N 121.880 121.880 119.688 2.192 RESID 125 (N): HA 4.190 4.190 4.458 -0.268 RESID 125 (N): C 174.690 174.690 175.842 -1.152 RESID 125 (N): CA 53.880 53.880 54.022 -0.142 RESID 125 (N): CB 37.250 37.250 37.529 -0.279 RESID 125 (N): H 8.950 8.950 9.043 -0.093 RESID 126 (G): N 103.140 103.140 103.305 -0.165 RESID 126 (G): C 173.680 173.680 174.330 -0.650 RESID 126 (G): CA 44.880 44.880 45.288 -0.408 RESID 126 (G): H 8.070 8.070 8.417 -0.347 RESID 127 (I): N 122.120 122.120 122.209 -0.089 RESID 127 (I): HA 3.970 3.970 4.012 -0.042 RESID 127 (I): C 174.370 174.370 175.710 -1.340 RESID 127 (I): CA 59.530 59.530 60.134 -0.604 RESID 127 (I): CB 38.970 38.970 38.026 0.944 RESID 127 (I): H 7.380 7.380 7.681 -0.301 RESID 128 (R): N 126.630 126.630 124.174 2.456 RESID 128 (R): HA 4.640 4.640 5.219 -0.579 RESID 128 (R): C 174.720 174.720 175.099 -0.379 RESID 128 (R): CA 55.650 55.650 54.652 0.998 RESID 128 (R): CB 31.000 31.000 31.446 -0.446 RESID 128 (R): H 8.170 8.170 8.530 -0.360 RESID 129 (A): N 127.320 127.320 126.108 1.212 RESID 129 (A): HA 4.850 4.850 4.384 0.466 RESID 129 (A): C 174.970 174.970 175.831 -0.861 RESID 129 (A): CA 49.660 49.660 50.127 -0.467 RESID 129 (A): CB 24.390 24.390 20.920 3.470 RESID 129 (A): H 9.240 9.240 8.542 0.698 RESID 130 (F): N 121.060 121.060 120.710 0.350 RESID 130 (F): HA 5.160 5.160 5.194 -0.034 RESID 130 (F): C 172.430 172.430 173.923 -1.493 RESID 130 (F): CA 55.000 55.000 56.190 -1.190 RESID 130 (F): CB 42.400 42.400 42.073 0.327 RESID 130 (F): H 8.660 8.660 8.364 0.296 RESID 131 (L): N 130.250 130.250 128.632 1.618 RESID 131 (L): HA 4.980 4.980 4.876 0.104 RESID 131 (L): CA 49.670 49.670 50.876 -1.206 RESID 131 (L): CB 44.330 44.330 41.796 2.534 RESID 131 (L): H 8.550 8.550 8.210 0.340 RESID 132 (P): HA 4.000 4.000 4.643 -0.643 RESID 132 (P): C 179.380 179.380 178.439 0.941 RESID 132 (P): CA 62.160 62.160 62.991 -0.831 RESID 133 (G): N 111.470 111.470 112.804 -1.334 RESID 133 (G): C 175.590 175.590 176.271 -0.681 RESID 133 (G): CA 47.530 47.530 47.314 0.216 RESID 133 (G): H 9.140 9.140 8.967 0.173 RESID 134 (S): HA 4.350 4.350 4.264 0.086 RESID 134 (S): C 175.280 175.280 175.472 -0.192 RESID 134 (S): CA 59.210 59.210 60.800 -1.590 RESID 134 (S): CB 62.730 62.730 62.877 -0.147 RESID 135 (L): N 118.770 118.770 121.039 -2.269 RESID 135 (L): HA 4.580 4.580 4.288 0.292 RESID 135 (L): C 177.500 177.500 178.310 -0.810 RESID 135 (L): CA 53.770 53.770 56.754 -2.984 RESID 135 (L): H 8.030 8.030 8.210 -0.180 RESID 136 (V): N 123.080 123.080 117.377 5.703 RESID 136 (V): HA 3.610 3.610 3.888 -0.278 RESID 136 (V): C 173.150 173.150 176.062 -2.912 RESID 136 (V): CA 65.220 65.220 64.960 0.260 RESID 136 (V): CB 32.020 32.020 31.991 0.029 RESID 136 (V): H 7.550 7.550 7.583 -0.033 RESID 137 (D): N 117.300 117.300 119.109 -1.809 RESID 137 (D): HA 4.340 4.340 4.770 -0.430 RESID 137 (D): C 174.840 174.840 175.101 -0.261 RESID 137 (D): CA 52.070 52.070 53.337 -1.266 RESID 137 (D): CB 44.460 44.460 41.593 2.867 RESID 137 (D): H 7.940 7.940 7.674 0.266 RESID 138 (V): N 116.750 116.750 121.069 -4.319 RESID 138 (V): HA 4.140 4.140 4.078 0.062 RESID 138 (V): CA 61.190 61.190 62.733 -1.543 RESID 138 (V): CB 33.330 33.330 33.541 -0.211 RESID 138 (V): H 10.000 10.000 8.046 1.954 RESID 140 (P): HA 4.510 4.510 4.562 -0.052 RESID 140 (P): C 175.860 175.860 176.075 -0.215 RESID 141 (V): N 124.910 124.910 118.491 6.419 RESID 141 (V): HA 3.900 3.900 4.500 -0.600 RESID 141 (V): C 175.120 175.120 175.042 0.078 RESID 141 (V): CA 62.720 62.720 60.468 2.252 RESID 141 (V): CB 31.870 31.870 33.851 -1.981 RESID 141 (V): H 8.110 8.110 7.909 0.201 RESID 142 (R): N 119.730 119.730 121.626 -1.896 RESID 142 (R): HA 4.620 4.620 4.488 0.132 RESID 142 (R): C 173.520 173.520 175.560 -2.040 RESID 142 (R): CA 53.020 53.020 56.750 -3.730 RESID 142 (R): CB 30.480 30.480 30.330 0.150 RESID 142 (R): H 7.440 7.440 8.912 -1.472 RESID 143 (D): N 119.780 119.780 121.796 -2.016 RESID 143 (D): HA 4.670 4.670 4.661 0.009 RESID 143 (D): C 175.970 175.970 175.947 0.023 RESID 143 (D): CA 54.030 54.030 54.405 -0.375 RESID 143 (D): CB 41.730 41.730 41.483 0.247 RESID 143 (D): H 7.880 7.880 8.205 -0.325 RESID 144 (T): N 110.060 110.060 115.773 -5.713 RESID 144 (T): HA 4.110 4.110 4.539 -0.429 RESID 144 (T): C 175.730 175.730 174.742 0.988 RESID 144 (T): CA 61.520 61.520 62.749 -1.229 RESID 144 (T): CB 68.610 68.610 68.859 -0.249 RESID 144 (T): H 8.030 8.030 8.491 -0.461 RESID 145 (L): N 124.820 124.820 122.252 2.568 RESID 145 (L): HA 4.700 4.700 4.278 0.422 RESID 145 (L): C 178.010 178.010 177.245 0.765 RESID 145 (L): CA 57.350 57.350 56.228 1.122 RESID 145 (L): CB 42.100 42.100 42.032 0.068 RESID 145 (L): H 8.050 8.050 7.890 0.160 RESID 146 (H): N 116.310 116.310 117.325 -1.015 RESID 146 (H): HA 4.540 4.540 4.317 0.223 RESID 146 (H): C 175.000 175.000 176.020 -1.020 RESID 146 (H): H 8.120 8.120 8.215 -0.095 RESID 147 (L): N 120.320 120.320 118.907 1.413 RESID 147 (L): HA 4.070 4.070 3.698 0.372 RESID 147 (L): C 176.810 176.810 176.786 0.024 RESID 147 (L): CA 54.710 54.710 56.221 -1.511 RESID 147 (L): CB 41.960 41.960 42.326 -0.366 RESID 147 (L): H 7.620 7.620 7.254 0.366 RESID 148 (E): N 118.950 118.950 115.895 3.055 RESID 148 (E): HA 3.780 3.780 4.170 -0.390 RESID 148 (E): C 177.480 177.480 176.235 1.245 RESID 148 (E): CA 58.430 58.430 55.518 2.912 RESID 148 (E): CB 29.680 29.680 31.934 -2.254 RESID 148 (E): H 7.760 7.760 7.424 0.336 RESID 149 (G): N 111.070 111.070 109.921 1.149 RESID 149 (G): C 173.820 173.820 174.531 -0.711 RESID 149 (G): CA 45.530 45.530 45.398 0.132 RESID 149 (G): H 8.630 8.630 8.238 0.392 RESID 150 (K): N 119.380 119.380 122.642 -3.262 RESID 150 (K): HA 4.330 4.330 4.125 0.205 RESID 150 (K): C 175.110 175.110 175.605 -0.495 RESID 150 (K): CA 55.170 55.170 56.890 -1.720 RESID 150 (K): CB 33.550 33.550 32.975 0.575 RESID 150 (K): H 7.520 7.520 8.164 -0.644 RESID 151 (E): N 122.850 122.850 126.105 -3.255 RESID 151 (E): HA 4.470 4.470 4.536 -0.066 RESID 151 (E): C 175.510 175.510 175.102 0.408 RESID 151 (E): CA 56.340 56.340 55.078 1.262 RESID 151 (E): CB 30.010 30.010 29.436 0.575 RESID 151 (E): H 8.410 8.410 8.589 -0.179 RESID 152 (L): N 127.520 127.520 125.659 1.861 RESID 152 (L): HA 4.540 4.540 4.598 -0.058 RESID 152 (L): C 173.750 173.750 174.686 -0.936 RESID 152 (L): CA 52.820 52.820 53.183 -0.363 RESID 152 (L): H 8.850 8.850 7.578 1.272 RESID 153 (E): N 116.500 116.500 117.413 -0.913 RESID 153 (E): HA 4.580 4.580 4.437 0.143 RESID 153 (E): C 175.120 175.120 174.828 0.292 RESID 153 (E): CA 55.160 55.160 55.005 0.155 RESID 153 (E): H 7.110 7.110 8.338 -1.228 RESID 154 (F): N 115.150 115.150 118.628 -3.478 RESID 154 (F): HA 4.860 4.860 4.862 -0.002 RESID 154 (F): C 175.630 175.630 174.303 1.327 RESID 154 (F): CA 57.190 57.190 56.715 0.475 RESID 154 (F): CB 44.250 44.250 42.554 1.696 RESID 154 (F): H 8.910 8.910 8.041 0.869 RESID 155 (K): N 114.560 114.560 118.888 -4.328 RESID 155 (K): HA 4.710 4.710 4.640 0.070 RESID 155 (K): C 176.500 176.500 174.520 1.980 RESID 155 (K): CA 53.600 53.600 54.982 -1.382 RESID 155 (K): CB 33.960 33.960 36.663 -2.703 RESID 155 (K): H 8.100 8.100 8.580 -0.480 RESID 156 (V): N 124.530 124.530 121.613 2.917 RESID 156 (V): C 175.630 175.630 174.715 0.915 RESID 156 (V): CA 62.690 62.690 63.761 -1.071 RESID 156 (V): CB 31.600 31.600 32.507 -0.907 RESID 156 (V): H 9.920 9.920 8.073 1.847 RESID 157 (I): N 119.590 119.590 127.900 -8.310 RESID 157 (I): HA 4.720 4.720 4.360 0.360 RESID 157 (I): C 176.190 176.190 174.239 1.951 RESID 157 (I): CA 61.050 61.050 60.551 0.499 RESID 157 (I): CB 39.170 39.170 40.551 -1.381 RESID 157 (I): H 8.530 8.530 8.606 -0.076 RESID 158 (K): N 122.460 122.460 119.210 3.250 RESID 158 (K): HA 4.200 4.200 4.124 0.076 RESID 158 (K): C 173.000 173.000 173.473 -0.473 RESID 158 (K): CA 56.800 56.800 56.611 0.189 RESID 158 (K): CB 35.640 35.640 34.873 0.767 RESID 158 (K): H 7.600 7.600 7.898 -0.298 RESID 159 (L): N 125.430 125.430 121.173 4.257 RESID 159 (L): HA 4.620 4.620 4.841 -0.221 RESID 159 (L): C 174.390 174.390 174.459 -0.069 RESID 159 (L): CA 54.510 54.510 54.451 0.059 RESID 159 (L): H 7.950 7.950 7.998 -0.048 RESID 160 (D): N 124.740 124.740 121.702 3.038 RESID 160 (D): HA 4.670 4.670 4.989 -0.319 RESID 160 (D): C 176.020 176.020 176.232 -0.212 RESID 160 (D): CA 52.620 52.620 52.910 -0.290 RESID 160 (D): CB 42.050 42.050 44.088 -2.038 RESID 160 (D): H 8.760 8.760 8.102 0.658 RESID 161 (Q): N 126.490 126.490 123.878 2.612 RESID 161 (Q): HA 3.120 3.120 4.244 -1.124 RESID 161 (Q): C 178.280 178.280 177.173 1.107 RESID 161 (Q): CA 58.770 58.770 57.805 0.965 RESID 161 (Q): CB 27.840 27.840 28.787 -0.947 RESID 161 (Q): H 9.110 9.110 8.788 0.322 RESID 162 (K): N 119.150 119.150 119.649 -0.499 RESID 162 (K): HA 3.800 3.800 4.131 -0.331 RESID 162 (K): C 177.900 177.900 178.156 -0.256 RESID 162 (K): CA 58.700 58.700 58.605 0.095 RESID 162 (K): CB 31.390 31.390 32.484 -1.094 RESID 162 (K): H 8.070 8.070 8.024 0.046 RESID 163 (R): N 114.850 114.850 116.987 -2.137 RESID 163 (R): HA 4.150 4.150 4.324 -0.174 RESID 163 (R): C 174.750 174.750 176.018 -1.268 RESID 163 (R): CA 54.800 54.800 55.610 -0.810 RESID 163 (R): H 7.010 7.010 8.199 -1.189 RESID 164 (N): N 117.810 117.810 116.165 1.645 RESID 164 (N): HA 4.130 4.130 4.389 -0.259 RESID 164 (N): C 173.880 173.880 173.533 0.347 RESID 164 (N): CA 53.960 53.960 54.013 -0.053 RESID 164 (N): CB 37.530 37.530 37.759 -0.229 RESID 164 (N): H 7.750 7.750 8.095 -0.345 RESID 165 (N): N 116.170 116.170 116.454 -0.284 RESID 165 (N): HA 5.060 5.060 4.973 0.087 RESID 165 (N): C 172.990 172.990 172.611 0.379 RESID 165 (N): CA 52.440 52.440 52.989 -0.549 RESID 165 (N): CB 41.820 41.820 42.063 -0.243 RESID 165 (N): H 8.020 8.020 7.673 0.347 RESID 166 (V): N 124.790 124.790 123.309 1.481 RESID 166 (V): HA 4.500 4.500 4.408 0.092 RESID 166 (V): C 174.190 174.190 173.214 0.976 RESID 166 (V): CA 61.030 61.030 60.473 0.557 RESID 166 (V): CB 34.620 34.620 34.311 0.309 RESID 166 (V): H 8.380 8.380 8.529 -0.149 RESID 167 (V): N 128.000 128.000 121.681 6.319 RESID 167 (V): HA 5.250 5.250 4.560 0.690 RESID 167 (V): C 176.000 176.000 173.765 2.235 RESID 167 (V): CA 60.610 60.610 59.751 0.859 RESID 167 (V): CB 33.900 33.900 34.864 -0.964 RESID 167 (V): H 8.710 8.710 7.735 0.975 RESID 168 (V): N 118.360 118.360 115.695 2.665 RESID 168 (V): HA 5.240 5.240 4.577 0.663 RESID 168 (V): C 172.800 172.800 175.281 -2.481 RESID 168 (V): CA 57.860 57.860 59.625 -1.765 RESID 168 (V): CB 35.350 35.350 33.848 1.502 RESID 168 (V): H 8.560 8.560 7.599 0.961 RESID 169 (S): N 106.720 106.720 119.362 -12.642 RESID 169 (S): HA 4.480 4.480 4.681 -0.201 RESID 169 (S): C 175.950 175.950 176.068 -0.118 RESID 169 (S): CA 55.550 55.550 57.301 -1.752 RESID 169 (S): CB 64.980 64.980 65.032 -0.052 RESID 169 (S): H 8.600 8.600 8.527 0.073 RESID 170 (R): N 129.620 129.620 123.399 6.221 RESID 170 (R): HA 4.710 4.710 4.139 0.571 RESID 170 (R): C 177.870 177.870 177.907 -0.037 RESID 170 (R): CA 57.150 57.150 59.147 -1.997 RESID 170 (R): H 7.610 7.610 8.870 -1.260 RESID 171 (R): N 122.230 122.230 118.658 3.572 RESID 171 (R): HA 3.470 3.470 4.267 -0.797 RESID 171 (R): C 175.760 175.760 178.126 -2.366 RESID 171 (R): CA 59.430 59.430 57.708 1.722 RESID 171 (R): CB 30.410 30.410 30.133 0.277 RESID 171 (R): H 8.260 8.260 8.395 -0.135 RESID 172 (A): N 116.490 116.490 122.487 -5.997 RESID 172 (A): HA 4.050 4.050 4.152 -0.102 RESID 172 (A): C 179.480 179.480 179.225 0.255 RESID 172 (A): CA 54.010 54.010 55.166 -1.156 RESID 172 (A): CB 18.890 18.890 18.106 0.784 RESID 172 (A): H 7.760 7.760 8.011 -0.251 RESID 173 (V): N 116.440 116.440 117.766 -1.326 RESID 173 (V): HA 3.470 3.470 4.075 -0.605 RESID 173 (V): C 177.680 177.680 177.237 0.443 RESID 173 (V): CA 65.080 65.080 64.118 0.962 RESID 173 (V): CB 31.880 31.880 31.638 0.242 RESID 173 (V): H 7.210 7.210 7.576 -0.366 RESID 174 (I): N 119.790 119.790 120.682 -0.892 RESID 174 (I): HA 3.680 3.680 3.696 -0.016 RESID 174 (I): C 178.310 178.310 177.987 0.323 RESID 174 (I): CA 63.770 63.770 64.163 -0.393 RESID 174 (I): CB 38.450 38.450 36.636 1.814 RESID 174 (I): H 7.160 7.160 7.839 -0.679 RESID 175 (E): N 117.810 117.810 120.653 -2.843 RESID 175 (E): HA 4.030 4.030 3.924 0.106 RESID 175 (E): C 177.170 177.170 179.257 -2.087 RESID 175 (E): CA 57.190 57.190 59.748 -2.558 RESID 175 (E): CB 29.640 29.640 29.264 0.376 RESID 175 (E): H 8.250 8.250 7.736 0.514 RESID 176 (S): N 114.300 114.300 114.131 0.169 RESID 176 (S): HA 4.320 4.320 4.110 0.210 RESID 176 (S): C 174.930 174.930 176.743 -1.813 RESID 176 (S): CA 59.060 59.060 61.794 -2.734 RESID 176 (S): CB 63.640 63.640 62.944 0.696 RESID 176 (S): H 7.460 7.460 7.689 -0.229 RESID 177 (E): N 121.860 121.860 121.082 0.778 RESID 177 (E): HA 4.170 4.170 4.006 0.164 RESID 177 (E): C 176.340 176.340 178.203 -1.863 RESID 177 (E): CA 56.640 56.640 58.680 -2.040 RESID 177 (E): CB 29.750 29.750 29.896 -0.146 RESID 177 (E): H 7.890 7.890 7.562 0.328 RESID 178 (N): N 119.030 119.030 118.162 0.868 RESID 178 (N): HA 4.700 4.700 4.762 -0.062 RESID 178 (N): C 174.230 174.230 175.037 -0.807 RESID 178 (N): CA 53.010 53.010 51.691 1.319 RESID 178 (N): CB 39.080 39.080 37.632 1.448 RESID 178 (N): H 8.110 8.110 7.975 0.135 N HA C CA CB H RESID 90 (K): 2.196 ----- 0.957 ----- ----- -0.496 RESID 91 (R): 1.438 0.178 ----- 0.633 0.713 0.381 RESID 92 (H): ----- 1.482 1.115 ----- 0.373 ----- RESID 93 (E): 0.838 -0.281 0.479 0.917 -1.127 0.561 RESID 94 (A): 0.008 -0.125 0.669 0.663 0.049 0.737 RESID 95 (W): -0.514 -0.357 -0.142 2.086 0.817 0.044 RESID 96 (I): 3.415 0.025 2.408 0.116 0.032 0.419 RESID 97 (T): 1.956 -0.415 0.312 1.007 -0.646 -0.102 RESID 98 (L): 2.162 -0.140 0.114 0.344 0.407 -0.054 RESID 99 (E): 2.515 -0.072 0.504 0.523 0.219 0.176 RESID 100 (K): 2.563 -0.231 -0.076 0.299 -1.047 0.184 RESID 101 (A): -3.642 -0.314 0.950 0.277 -0.656 0.584 RESID 102 (Y): -1.199 0.185 0.210 -0.139 0.789 0.633 RESID 103 (E): 2.363 -0.246 1.322 0.400 -0.036 0.445 RESID 104 (D): -0.228 -0.124 0.175 0.759 -0.008 0.386 RESID 105 (A): 2.126 0.152 -0.130 -0.320 -0.903 0.290 RESID 106 (E): -1.179 0.029 0.135 -1.500 0.549 0.388 RESID 107 (T): 2.240 0.166 0.553 1.613 -0.137 0.532 RESID 108 (V): 2.566 -0.113 0.580 -0.926 -0.799 0.392 RESID 109 (T): 0.961 0.805 1.599 -1.281 0.898 -0.201 RESID 110 (G): -5.841 ----- -0.775 -0.082 ----- 0.508 RESID 111 (V): -4.079 0.016 0.226 0.032 1.450 -0.757 RESID 112 (I): -2.264 0.123 0.812 -0.746 1.533 1.114 RESID 113 (N): 1.272 0.168 -0.606 -1.405 -0.570 0.794 RESID 114 (G): -0.966 ----- -0.646 0.988 ----- 0.038 RESID 115 (K): 0.037 0.196 1.109 1.317 -0.769 0.440 RESID 116 (V): 2.382 0.034 0.231 -0.165 1.160 -0.238 RESID 117 (K): 0.669 -0.071 0.863 1.407 0.244 -0.195 RESID 118 (G): 0.625 ----- 1.897 -0.135 ----- 0.889 RESID 119 (G): 2.643 ----- -1.751 3.539 ----- 0.447 RESID 120 (F): 6.353 0.659 0.078 -0.837 -0.161 1.016 RESID 121 (T): -1.588 -0.035 0.466 -0.288 -1.434 -0.113 RESID 122 (V): 4.424 0.226 0.309 -1.236 -0.231 0.255 RESID 123 (E): 2.895 -0.529 -0.126 0.504 -0.446 0.353 RESID 124 (L): 0.986 -0.086 -1.040 -0.343 0.769 0.074 RESID 125 (N): 2.192 -0.268 -1.152 -0.142 -0.279 -0.093 RESID 126 (G): -0.165 ----- -0.650 -0.408 ----- -0.347 RESID 127 (I): -0.089 -0.042 -1.340 -0.604 0.944 -0.301 RESID 128 (R): 2.456 -0.579 -0.379 0.998 -0.446 -0.360 RESID 129 (A): 1.212 0.466 -0.861 -0.467 3.470 0.698 RESID 130 (F): 0.350 -0.034 -1.493 -1.190 0.327 0.296 RESID 131 (L): 1.618 0.104 ----- -1.206 2.534 0.340 RESID 132 (P): ----- -0.643 0.941 -0.831 ----- ----- RESID 133 (G): -1.334 ----- -0.681 0.216 ----- 0.173 RESID 134 (S): ----- 0.086 -0.192 -1.590 -0.147 ----- RESID 135 (L): -2.269 0.292 -0.810 -2.984 ----- -0.180 RESID 136 (V): 5.703 -0.278 -2.912 0.260 0.029 -0.033 RESID 137 (D): -1.809 -0.430 -0.261 -1.266 2.867 0.266 RESID 138 (V): -4.319 0.062 ----- -1.543 -0.211 1.954 RESID 140 (P): ----- -0.052 -0.215 ----- ----- ----- RESID 141 (V): 6.419 -0.600 0.078 2.252 -1.981 0.201 RESID 142 (R): -1.896 0.132 -2.040 -3.730 0.150 -1.472 RESID 143 (D): -2.016 0.009 0.023 -0.375 0.247 -0.325 RESID 144 (T): -5.713 -0.429 0.988 -1.229 -0.249 -0.461 RESID 145 (L): 2.568 0.422 0.765 1.122 0.068 0.160 RESID 146 (H): -1.015 0.223 -1.020 ----- ----- -0.095 RESID 147 (L): 1.413 0.372 0.024 -1.511 -0.366 0.366 RESID 148 (E): 3.055 -0.390 1.245 2.912 -2.254 0.336 RESID 149 (G): 1.149 ----- -0.711 0.132 ----- 0.392 RESID 150 (K): -3.262 0.205 -0.495 -1.720 0.575 -0.644 RESID 151 (E): -3.255 -0.066 0.408 1.262 0.575 -0.179 RESID 152 (L): 1.861 -0.058 -0.936 -0.363 ----- 1.272 RESID 153 (E): -0.913 0.143 0.292 0.155 ----- -1.228 RESID 154 (F): -3.478 -0.002 1.327 0.475 1.696 0.869 RESID 155 (K): -4.328 0.070 1.980 -1.382 -2.703 -0.480 RESID 156 (V): 2.917 ----- 0.915 -1.071 -0.907 1.847 RESID 157 (I): -8.310 0.360 1.951 0.499 -1.381 -0.076 RESID 158 (K): 3.250 0.076 -0.473 0.189 0.767 -0.298 RESID 159 (L): 4.257 -0.221 -0.069 0.059 ----- -0.048 RESID 160 (D): 3.038 -0.319 -0.212 -0.290 -2.038 0.658 RESID 161 (Q): 2.612 -1.124 1.107 0.965 -0.947 0.322 RESID 162 (K): -0.499 -0.331 -0.256 0.095 -1.094 0.046 RESID 163 (R): -2.137 -0.174 -1.268 -0.810 ----- -1.189 RESID 164 (N): 1.645 -0.259 0.347 -0.053 -0.229 -0.345 RESID 165 (N): -0.284 0.087 0.379 -0.549 -0.243 0.347 RESID 166 (V): 1.481 0.092 0.976 0.557 0.309 -0.149 RESID 167 (V): 6.319 0.690 2.235 0.859 -0.964 0.975 RESID 168 (V): 2.665 0.663 -2.481 -1.765 1.502 0.961 RESID 169 (S): -12.642 -0.201 -0.118 -1.752 -0.052 0.073 RESID 170 (R): 6.221 0.571 -0.037 -1.997 ----- -1.260 RESID 171 (R): 3.572 -0.797 -2.366 1.722 0.277 -0.135 RESID 172 (A): -5.997 -0.102 0.255 -1.156 0.784 -0.251 RESID 173 (V): -1.326 -0.605 0.443 0.962 0.242 -0.366 RESID 174 (I): -0.892 -0.016 0.323 -0.393 1.814 -0.679 RESID 175 (E): -2.843 0.106 -2.087 -2.558 0.376 0.514 RESID 176 (S): 0.169 0.210 -1.813 -2.734 0.696 -0.229 RESID 177 (E): 0.778 0.164 -1.863 -2.040 -0.146 0.328 RESID 178 (N): 0.868 -0.062 -0.807 1.319 1.448 0.135 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 84 Average Difference: -0.323 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 94 Average Difference: 0.017 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 86 Average Difference: -0.012 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 85 Average Difference: 0.169 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 72 Average Difference: -0.072 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 84 Average Difference: -0.146 +/- 0.597 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.135 0.025 RESID 89 (A): C 179.720 179.720 179.174 0.546 RESID 89 (A): CA 54.490 54.490 53.931 0.559 RESID 89 (A): CB 18.220 18.220 18.743 -0.523 RESID 90 (K): N 119.500 119.500 118.361 1.139 RESID 90 (K): C 179.090 179.090 178.481 0.609 RESID 90 (K): H 7.980 7.980 8.461 -0.481 RESID 91 (R): N 120.510 120.510 118.608 1.902 RESID 91 (R): HA 4.150 4.150 3.903 0.247 RESID 91 (R): CA 58.300 58.300 58.029 0.271 RESID 91 (R): CB 30.020 30.020 29.106 0.914 RESID 91 (R): H 8.010 8.010 8.463 -0.453 RESID 92 (H): HA 4.120 4.120 2.652 1.468 RESID 92 (H): C 177.360 177.360 176.223 1.137 RESID 92 (H): CB 29.870 29.870 28.442 1.428 RESID 93 (E): N 118.470 118.470 118.670 -0.200 RESID 93 (E): HA 3.900 3.900 3.900 0.000 RESID 93 (E): C 178.740 178.740 178.159 0.581 RESID 93 (E): CA 59.160 59.160 57.916 1.244 RESID 93 (E): CB 28.960 28.960 29.724 -0.764 RESID 93 (E): H 8.190 8.190 7.139 1.051 RESID 94 (A): N 123.080 123.080 123.072 0.008 RESID 94 (A): HA 4.070 4.070 4.152 -0.082 RESID 94 (A): C 180.330 180.330 179.846 0.484 RESID 94 (A): CA 54.940 54.940 54.453 0.487 RESID 94 (A): CB 18.250 18.250 17.962 0.288 RESID 94 (A): H 8.090 8.090 7.416 0.674 RESID 95 (W): N 119.190 119.190 119.296 -0.106 RESID 95 (W): HA 4.040 4.040 4.418 -0.378 RESID 95 (W): C 178.590 178.590 177.926 0.664 RESID 95 (W): CA 61.000 61.000 58.696 2.304 RESID 95 (W): CB 29.160 29.160 27.706 1.454 RESID 95 (W): H 8.060 8.060 7.957 0.103 RESID 96 (I): N 119.570 119.570 118.908 0.662 RESID 96 (I): HA 3.810 3.810 3.644 0.166 RESID 96 (I): C 179.300 179.300 178.150 1.150 RESID 96 (I): CA 64.540 64.540 65.114 -0.574 RESID 96 (I): CB 37.130 37.130 37.595 -0.465 RESID 96 (I): H 7.850 7.850 7.580 0.270 RESID 97 (T): N 117.030 117.030 114.304 2.726 RESID 97 (T): HA 3.830 3.830 4.160 -0.330 RESID 97 (T): C 177.080 177.080 176.695 0.385 RESID 97 (T): CA 66.430 66.430 65.862 0.568 RESID 97 (T): CB 68.450 68.450 69.174 -0.725 RESID 97 (T): H 7.900 7.900 7.996 -0.096 RESID 98 (L): N 123.110 123.110 119.733 3.377 RESID 98 (L): HA 3.930 3.930 4.243 -0.313 RESID 98 (L): C 178.160 178.160 178.807 -0.647 RESID 98 (L): CA 57.730 57.730 57.532 0.198 RESID 98 (L): CB 41.540 41.540 40.812 0.728 RESID 98 (L): H 7.830 7.830 7.753 0.077 RESID 99 (E): N 120.520 120.520 120.564 -0.044 RESID 99 (E): HA 3.880 3.880 3.826 0.054 RESID 99 (E): C 179.010 179.010 179.054 -0.044 RESID 99 (E): CA 59.920 59.920 60.011 -0.091 RESID 99 (E): CB 29.350 29.350 28.965 0.385 RESID 99 (E): H 8.560 8.560 8.645 -0.085 RESID 100 (K): N 119.950 119.950 117.818 2.132 RESID 100 (K): HA 4.030 4.030 4.167 -0.137 RESID 100 (K): C 177.870 177.870 178.738 -0.868 RESID 100 (K): CA 58.570 58.570 59.093 -0.522 RESID 100 (K): CB 31.720 31.720 32.178 -0.458 RESID 100 (K): H 7.800 7.800 7.705 0.095 RESID 101 (A): N 120.690 120.690 121.565 -0.875 RESID 101 (A): HA 4.020 4.020 4.207 -0.187 RESID 101 (A): C 180.990 180.990 180.022 0.968 RESID 101 (A): CA 55.120 55.120 54.669 0.451 RESID 101 (A): CB 17.580 17.580 18.526 -0.946 RESID 101 (A): H 7.800 7.800 7.776 0.024 RESID 102 (Y): N 118.440 118.440 119.333 -0.893 RESID 102 (Y): HA 4.320 4.320 4.195 0.125 RESID 102 (Y): C 178.590 178.590 178.551 0.039 RESID 102 (Y): CA 59.810 59.810 60.764 -0.954 RESID 102 (Y): CB 38.690 38.690 37.769 0.921 RESID 102 (Y): H 8.580 8.580 7.797 0.783 RESID 103 (E): N 120.860 120.860 119.555 1.305 RESID 103 (E): HA 3.590 3.590 4.090 -0.500 RESID 103 (E): C 178.100 178.100 177.079 1.021 RESID 103 (E): CA 59.080 59.080 58.877 0.203 RESID 103 (E): CB 29.420 29.420 29.417 0.003 RESID 103 (E): H 8.290 8.290 8.067 0.223 RESID 104 (D): N 116.120 116.120 117.476 -1.356 RESID 104 (D): HA 4.610 4.610 4.737 -0.127 RESID 104 (D): C 174.970 174.970 174.923 0.047 RESID 104 (D): CA 54.120 54.120 53.466 0.654 RESID 104 (D): CB 40.480 40.480 40.162 0.318 RESID 104 (D): H 8.120 8.120 7.506 0.614 RESID 105 (A): N 123.330 123.330 119.872 3.458 RESID 105 (A): HA 4.150 4.150 4.020 0.130 RESID 105 (A): C 177.130 177.130 175.863 1.267 RESID 105 (A): CA 52.640 52.640 52.863 -0.223 RESID 105 (A): CB 16.300 16.300 16.921 -0.621 RESID 105 (A): H 7.710 7.710 7.770 -0.060 RESID 106 (E): N 118.950 118.950 118.669 0.281 RESID 106 (E): HA 4.300 4.300 4.201 0.099 RESID 106 (E): C 176.730 176.730 176.036 0.694 RESID 106 (E): CA 55.440 55.440 55.777 -0.337 RESID 106 (E): CB 31.760 31.760 31.461 0.299 RESID 106 (E): H 8.440 8.440 7.845 0.595 RESID 107 (T): N 118.780 118.780 114.791 3.989 RESID 107 (T): HA 4.550 4.550 4.517 0.033 RESID 107 (T): C 174.250 174.250 174.666 -0.416 RESID 107 (T): CA 62.360 62.360 62.148 0.212 RESID 107 (T): CB 69.390 69.390 69.482 -0.092 RESID 107 (T): H 8.740 8.740 8.184 0.556 RESID 108 (V): N 120.540 120.540 119.475 1.065 RESID 108 (V): HA 4.630 4.630 4.603 0.027 RESID 108 (V): C 174.440 174.440 173.523 0.917 RESID 108 (V): CA 59.000 59.000 59.960 -0.960 RESID 108 (V): CB 34.650 34.650 34.871 -0.221 RESID 108 (V): H 9.040 9.040 8.021 1.019 RESID 109 (T): N 115.100 115.100 115.958 -0.858 RESID 109 (T): HA 5.380 5.380 4.670 0.710 RESID 109 (T): C 174.580 174.580 173.610 0.970 RESID 109 (T): CA 60.410 60.410 62.248 -1.838 RESID 109 (T): CB 70.610 70.610 70.240 0.370 RESID 109 (T): H 8.170 8.170 8.330 -0.160 RESID 110 (G): N 108.580 108.580 115.083 -6.503 RESID 110 (G): C 170.810 170.810 171.755 -0.945 RESID 110 (G): CA 45.380 45.380 45.232 0.148 RESID 110 (G): H 8.780 8.780 8.120 0.660 RESID 111 (V): N 116.930 116.930 120.950 -4.020 RESID 111 (V): HA 4.780 4.780 4.810 -0.030 RESID 111 (V): C 176.060 176.060 175.706 0.354 RESID 111 (V): CA 59.770 59.770 60.267 -0.498 RESID 111 (V): CB 35.750 35.750 35.042 0.708 RESID 111 (V): H 7.810 7.810 8.425 -0.615 RESID 112 (I): N 127.060 127.060 129.005 -1.945 RESID 112 (I): HA 4.230 4.230 4.142 0.088 RESID 112 (I): C 176.180 176.180 175.469 0.711 RESID 112 (I): CA 62.220 62.220 63.008 -0.788 RESID 112 (I): CB 37.480 37.480 36.585 0.895 RESID 112 (I): H 9.240 9.240 8.062 1.178 RESID 113 (N): N 127.510 127.510 126.166 1.344 RESID 113 (N): HA 4.940 4.940 4.850 0.090 RESID 113 (N): C 175.020 175.020 175.733 -0.713 RESID 113 (N): CA 52.290 52.290 53.935 -1.645 RESID 113 (N): CB 39.580 39.580 41.006 -1.426 RESID 113 (N): H 9.010 9.010 8.110 0.900 RESID 114 (G): N 107.150 107.150 108.145 -0.995 RESID 114 (G): C 171.360 171.360 172.136 -0.776 RESID 114 (G): CA 45.520 45.520 44.544 0.976 RESID 114 (G): H 7.620 7.620 7.773 -0.153 RESID 115 (K): N 121.670 121.670 122.830 -1.160 RESID 115 (K): HA 4.590 4.590 4.416 0.174 RESID 115 (K): C 175.950 175.950 174.790 1.160 RESID 115 (K): CA 55.940 55.940 54.711 1.229 RESID 115 (K): CB 34.040 34.040 33.932 0.108 RESID 115 (K): H 8.550 8.550 8.234 0.316 RESID 116 (V): N 118.750 118.750 119.709 -0.959 RESID 116 (V): HA 4.470 4.470 4.449 0.021 RESID 116 (V): C 175.110 175.110 174.902 0.208 RESID 116 (V): CA 59.030 59.030 58.836 0.194 RESID 116 (V): CB 35.500 35.500 33.253 2.247 RESID 116 (V): H 8.070 8.070 7.722 0.348 RESID 117 (K): N 122.520 122.520 121.811 0.709 RESID 117 (K): HA 3.930 3.930 4.033 -0.103 RESID 117 (K): C 177.970 177.970 176.945 1.025 RESID 117 (K): CA 58.670 58.670 56.606 2.064 RESID 117 (K): CB 30.940 30.940 31.113 -0.173 RESID 117 (K): H 8.250 8.250 8.406 -0.156 RESID 118 (G): N 113.440 113.440 112.388 1.052 RESID 118 (G): C 175.540 175.540 173.806 1.734 RESID 118 (G): CA 45.200 45.200 45.142 0.058 RESID 118 (G): H 8.820 8.820 7.967 0.853 RESID 119 (G): N 109.130 109.130 106.685 2.445 RESID 119 (G): C 170.530 170.530 172.300 -1.770 RESID 119 (G): CA 46.840 46.840 43.652 3.188 RESID 119 (G): H 7.930 7.930 7.548 0.382 RESID 120 (F): N 123.370 123.370 116.597 6.773 RESID 120 (F): HA 5.270 5.270 4.620 0.650 RESID 120 (F): C 174.260 174.260 174.068 0.192 RESID 120 (F): CA 56.340 56.340 57.040 -0.700 RESID 120 (F): CB 43.730 43.730 43.548 0.182 RESID 120 (F): H 8.820 8.820 7.317 1.503 RESID 121 (T): N 114.670 114.670 117.111 -2.441 RESID 121 (T): HA 5.000 5.000 5.150 -0.150 RESID 121 (T): C 173.780 173.780 174.048 -0.268 RESID 121 (T): CA 60.500 60.500 60.020 0.480 RESID 121 (T): CB 69.910 69.910 70.245 -0.335 RESID 121 (T): H 8.670 8.670 9.027 -0.357 RESID 122 (V): N 124.340 124.340 122.000 2.340 RESID 122 (V): HA 4.600 4.600 4.342 0.258 RESID 122 (V): C 174.240 174.240 174.228 0.012 RESID 122 (V): CA 59.300 59.300 60.318 -1.018 RESID 122 (V): CB 35.860 35.860 35.809 0.051 RESID 122 (V): H 8.560 8.560 8.241 0.319 RESID 123 (E): N 126.950 126.950 124.684 2.266 RESID 123 (E): HA 4.610 4.610 5.160 -0.550 RESID 123 (E): C 175.840 175.840 175.206 0.634 RESID 123 (E): CA 55.160 55.160 54.929 0.231 RESID 123 (E): CB 30.910 30.910 31.858 -0.948 RESID 123 (E): H 8.950 8.950 8.194 0.756 RESID 124 (L): N 129.580 129.580 126.646 2.934 RESID 124 (L): HA 4.660 4.660 4.794 -0.134 RESID 124 (L): C 175.350 175.350 175.921 -0.571 RESID 124 (L): CA 53.200 53.200 53.980 -0.780 RESID 124 (L): CB 42.190 42.190 42.438 -0.248 RESID 124 (L): H 8.940 8.940 8.953 -0.013 RESID 125 (N): N 121.880 121.880 118.260 3.620 RESID 125 (N): HA 4.190 4.190 4.459 -0.269 RESID 125 (N): C 174.690 174.690 175.539 -0.849 RESID 125 (N): CA 53.880 53.880 54.157 -0.277 RESID 125 (N): CB 37.250 37.250 36.938 0.312 RESID 125 (N): H 8.950 8.950 9.229 -0.279 RESID 126 (G): N 103.140 103.140 103.471 -0.331 RESID 126 (G): C 173.680 173.680 174.516 -0.836 RESID 126 (G): CA 44.880 44.880 45.023 -0.143 RESID 126 (G): H 8.070 8.070 8.456 -0.386 RESID 127 (I): N 122.120 122.120 122.856 -0.736 RESID 127 (I): HA 3.970 3.970 3.728 0.242 RESID 127 (I): C 174.370 174.370 175.209 -0.839 RESID 127 (I): CA 59.530 59.530 61.412 -1.882 RESID 127 (I): CB 38.970 38.970 38.355 0.615 RESID 127 (I): H 7.380 7.380 7.338 0.042 RESID 128 (R): N 126.630 126.630 125.863 0.767 RESID 128 (R): HA 4.640 4.640 5.294 -0.654 RESID 128 (R): C 174.720 174.720 175.448 -0.728 RESID 128 (R): CA 55.650 55.650 54.922 0.728 RESID 128 (R): CB 31.000 31.000 31.729 -0.729 RESID 128 (R): H 8.170 8.170 8.501 -0.331 RESID 129 (A): N 127.320 127.320 126.950 0.370 RESID 129 (A): HA 4.850 4.850 4.556 0.294 RESID 129 (A): C 174.970 174.970 175.666 -0.696 RESID 129 (A): CA 49.660 49.660 50.171 -0.511 RESID 129 (A): CB 24.390 24.390 21.025 3.365 RESID 129 (A): H 9.240 9.240 8.824 0.416 RESID 130 (F): N 121.060 121.060 118.776 2.284 RESID 130 (F): HA 5.160 5.160 5.480 -0.320 RESID 130 (F): C 172.430 172.430 173.765 -1.335 RESID 130 (F): CA 55.000 55.000 57.025 -2.025 RESID 130 (F): CB 42.400 42.400 42.997 -0.597 RESID 130 (F): H 8.660 8.660 8.368 0.292 RESID 131 (L): N 130.250 130.250 126.423 3.827 RESID 131 (L): HA 4.980 4.980 5.100 -0.120 RESID 131 (L): CA 49.670 49.670 51.562 -1.892 RESID 131 (L): CB 44.330 44.330 43.256 1.074 RESID 131 (L): H 8.550 8.550 8.751 -0.201 RESID 132 (P): HA 4.000 4.000 4.604 -0.604 RESID 132 (P): C 179.380 179.380 178.298 1.082 RESID 132 (P): CA 62.160 62.160 63.075 -0.915 RESID 133 (G): N 111.470 111.470 110.876 0.594 RESID 133 (G): C 175.590 175.590 176.827 -1.237 RESID 133 (G): CA 47.530 47.530 46.948 0.582 RESID 133 (G): H 9.140 9.140 8.835 0.305 RESID 134 (S): HA 4.350 4.350 4.492 -0.142 RESID 134 (S): C 175.280 175.280 174.329 0.951 RESID 134 (S): CA 59.210 59.210 59.617 -0.407 RESID 134 (S): CB 62.730 62.730 63.542 -0.812 RESID 135 (L): N 118.770 118.770 121.975 -3.205 RESID 135 (L): HA 4.580 4.580 4.768 -0.188 RESID 135 (L): C 177.500 177.500 176.576 0.924 RESID 135 (L): CA 53.770 53.770 53.658 0.112 RESID 135 (L): H 8.030 8.030 7.622 0.408 RESID 136 (V): N 123.080 123.080 120.778 2.302 RESID 136 (V): HA 3.610 3.610 3.734 -0.124 RESID 136 (V): C 173.150 173.150 175.961 -2.811 RESID 136 (V): CA 65.220 65.220 65.302 -0.082 RESID 136 (V): CB 32.020 32.020 32.378 -0.358 RESID 136 (V): H 7.550 7.550 7.410 0.140 RESID 137 (D): N 117.300 117.300 113.586 3.714 RESID 137 (D): HA 4.340 4.340 4.802 -0.462 RESID 137 (D): C 174.840 174.840 174.858 -0.018 RESID 137 (D): CA 52.070 52.070 53.388 -1.318 RESID 137 (D): CB 44.460 44.460 42.994 1.466 RESID 137 (D): H 7.940 7.940 7.972 -0.032 RESID 138 (V): N 116.750 116.750 120.433 -3.683 RESID 138 (V): HA 4.140 4.140 4.404 -0.264 RESID 138 (V): CA 61.190 61.190 61.896 -0.706 RESID 138 (V): CB 33.330 33.330 32.254 1.076 RESID 138 (V): H 10.000 10.000 8.510 1.490 RESID 140 (P): HA 4.510 4.510 4.673 -0.163 RESID 140 (P): C 175.860 175.860 177.499 -1.639 RESID 141 (V): N 124.910 124.910 114.665 10.245 RESID 141 (V): HA 3.900 3.900 3.817 0.083 RESID 141 (V): C 175.120 175.120 176.220 -1.100 RESID 141 (V): CA 62.720 62.720 63.903 -1.183 RESID 141 (V): CB 31.870 31.870 31.376 0.494 RESID 141 (V): H 8.110 8.110 8.188 -0.078 RESID 142 (R): N 119.730 119.730 121.482 -1.752 RESID 142 (R): HA 4.620 4.620 4.229 0.391 RESID 142 (R): C 173.520 173.520 176.682 -3.162 RESID 142 (R): CA 53.020 53.020 56.152 -3.132 RESID 142 (R): CB 30.480 30.480 30.238 0.241 RESID 142 (R): H 7.440 7.440 7.909 -0.469 RESID 143 (D): N 119.780 119.780 121.832 -2.052 RESID 143 (D): HA 4.670 4.670 4.428 0.242 RESID 143 (D): C 175.970 175.970 176.058 -0.088 RESID 143 (D): CA 54.030 54.030 54.808 -0.778 RESID 143 (D): CB 41.730 41.730 41.220 0.510 RESID 143 (D): H 7.880 7.880 8.363 -0.483 RESID 144 (T): N 110.060 110.060 111.515 -1.455 RESID 144 (T): HA 4.110 4.110 4.379 -0.269 RESID 144 (T): C 175.730 175.730 175.288 0.442 RESID 144 (T): CA 61.520 61.520 61.576 -0.056 RESID 144 (T): CB 68.610 68.610 71.021 -2.411 RESID 144 (T): H 8.030 8.030 8.194 -0.164 RESID 145 (L): N 124.820 124.820 128.092 -3.272 RESID 145 (L): HA 4.700 4.700 4.585 0.115 RESID 145 (L): C 178.010 178.010 177.353 0.657 RESID 145 (L): CA 57.350 57.350 55.634 1.716 RESID 145 (L): CB 42.100 42.100 42.303 -0.203 RESID 145 (L): H 8.050 8.050 8.799 -0.749 RESID 146 (H): N 116.310 116.310 119.210 -2.900 RESID 146 (H): HA 4.540 4.540 4.383 0.157 RESID 146 (H): C 175.000 175.000 175.563 -0.563 RESID 146 (H): H 8.120 8.120 8.426 -0.306 RESID 147 (L): N 120.320 120.320 118.740 1.580 RESID 147 (L): HA 4.070 4.070 3.737 0.333 RESID 147 (L): C 176.810 176.810 176.227 0.583 RESID 147 (L): CA 54.710 54.710 56.446 -1.736 RESID 147 (L): CB 41.960 41.960 42.599 -0.639 RESID 147 (L): H 7.620 7.620 7.515 0.105 RESID 148 (E): N 118.950 118.950 118.409 0.541 RESID 148 (E): HA 3.780 3.780 4.437 -0.657 RESID 148 (E): C 177.480 177.480 176.220 1.260 RESID 148 (E): CA 58.430 58.430 55.784 2.646 RESID 148 (E): CB 29.680 29.680 30.522 -0.842 RESID 148 (E): H 7.760 7.760 7.615 0.145 RESID 149 (G): N 111.070 111.070 111.216 -0.146 RESID 149 (G): C 173.820 173.820 173.915 -0.095 RESID 149 (G): CA 45.530 45.530 45.028 0.502 RESID 149 (G): H 8.630 8.630 8.479 0.151 RESID 150 (K): N 119.380 119.380 121.085 -1.705 RESID 150 (K): HA 4.330 4.330 4.298 0.032 RESID 150 (K): C 175.110 175.110 175.104 0.006 RESID 150 (K): CA 55.170 55.170 55.727 -0.557 RESID 150 (K): CB 33.550 33.550 33.000 0.550 RESID 150 (K): H 7.520 7.520 8.018 -0.498 RESID 151 (E): N 122.850 122.850 125.051 -2.201 RESID 151 (E): HA 4.470 4.470 4.507 -0.037 RESID 151 (E): C 175.510 175.510 174.970 0.540 RESID 151 (E): CA 56.340 56.340 55.367 0.973 RESID 151 (E): CB 30.010 30.010 29.667 0.343 RESID 151 (E): H 8.410 8.410 8.667 -0.257 RESID 152 (L): N 127.520 127.520 125.347 2.173 RESID 152 (L): HA 4.540 4.540 4.707 -0.167 RESID 152 (L): C 173.750 173.750 174.763 -1.013 RESID 152 (L): CA 52.820 52.820 53.115 -0.295 RESID 152 (L): H 8.850 8.850 7.977 0.873 RESID 153 (E): N 116.500 116.500 117.884 -1.384 RESID 153 (E): HA 4.580 4.580 4.405 0.175 RESID 153 (E): C 175.120 175.120 174.141 0.979 RESID 153 (E): CA 55.160 55.160 54.436 0.724 RESID 153 (E): H 7.110 7.110 8.264 -1.154 RESID 154 (F): N 115.150 115.150 117.340 -2.190 RESID 154 (F): HA 4.860 4.860 4.701 0.159 RESID 154 (F): C 175.630 175.630 174.270 1.360 RESID 154 (F): CA 57.190 57.190 56.619 0.571 RESID 154 (F): CB 44.250 44.250 42.974 1.276 RESID 154 (F): H 8.910 8.910 7.975 0.935 RESID 155 (K): N 114.560 114.560 121.314 -6.754 RESID 155 (K): HA 4.710 4.710 4.595 0.115 RESID 155 (K): C 176.500 176.500 175.783 0.717 RESID 155 (K): CA 53.600 53.600 54.982 -1.382 RESID 155 (K): CB 33.960 33.960 33.829 0.131 RESID 155 (K): H 8.100 8.100 8.764 -0.664 RESID 156 (V): N 124.530 124.530 127.127 -2.597 RESID 156 (V): C 175.630 175.630 175.714 -0.084 RESID 156 (V): CA 62.690 62.690 63.875 -1.185 RESID 156 (V): CB 31.600 31.600 31.613 -0.013 RESID 156 (V): H 9.920 9.920 8.104 1.816 RESID 157 (I): N 119.590 119.590 129.274 -9.684 RESID 157 (I): HA 4.720 4.720 4.382 0.338 RESID 157 (I): C 176.190 176.190 175.339 0.851 RESID 157 (I): CA 61.050 61.050 60.402 0.648 RESID 157 (I): CB 39.170 39.170 39.903 -0.733 RESID 157 (I): H 8.530 8.530 8.607 -0.077 RESID 158 (K): N 122.460 122.460 120.837 1.623 RESID 158 (K): HA 4.200 4.200 4.524 -0.324 RESID 158 (K): C 173.000 173.000 174.039 -1.039 RESID 158 (K): CA 56.800 56.800 56.992 -0.192 RESID 158 (K): CB 35.640 35.640 33.989 1.651 RESID 158 (K): H 7.600 7.600 7.986 -0.386 RESID 159 (L): N 125.430 125.430 123.279 2.151 RESID 159 (L): HA 4.620 4.620 4.823 -0.203 RESID 159 (L): C 174.390 174.390 175.230 -0.840 RESID 159 (L): CA 54.510 54.510 53.936 0.574 RESID 159 (L): H 7.950 7.950 8.174 -0.224 RESID 160 (D): N 124.740 124.740 123.755 0.985 RESID 160 (D): HA 4.670 4.670 4.849 -0.179 RESID 160 (D): C 176.020 176.020 175.862 0.158 RESID 160 (D): CA 52.620 52.620 53.694 -1.074 RESID 160 (D): CB 42.050 42.050 41.265 0.785 RESID 160 (D): H 8.760 8.760 8.668 0.092 RESID 161 (Q): N 126.490 126.490 123.406 3.084 RESID 161 (Q): HA 3.120 3.120 4.051 -0.931 RESID 161 (Q): C 178.280 178.280 177.215 1.065 RESID 161 (Q): CA 58.770 58.770 58.559 0.211 RESID 161 (Q): CB 27.840 27.840 29.090 -1.250 RESID 161 (Q): H 9.110 9.110 8.621 0.489 RESID 162 (K): N 119.150 119.150 120.104 -0.954 RESID 162 (K): HA 3.800 3.800 4.092 -0.292 RESID 162 (K): C 177.900 177.900 177.733 0.167 RESID 162 (K): CA 58.700 58.700 58.379 0.321 RESID 162 (K): CB 31.390 31.390 32.118 -0.728 RESID 162 (K): H 8.070 8.070 8.111 -0.041 RESID 163 (R): N 114.850 114.850 117.328 -2.478 RESID 163 (R): HA 4.150 4.150 4.354 -0.204 RESID 163 (R): C 174.750 174.750 175.512 -0.762 RESID 163 (R): CA 54.800 54.800 55.297 -0.498 RESID 163 (R): H 7.010 7.010 7.542 -0.532 RESID 164 (N): N 117.810 117.810 115.555 2.255 RESID 164 (N): HA 4.130 4.130 4.479 -0.349 RESID 164 (N): C 173.880 173.880 173.803 0.077 RESID 164 (N): CA 53.960 53.960 54.710 -0.750 RESID 164 (N): CB 37.530 37.530 36.236 1.294 RESID 164 (N): H 7.750 7.750 8.317 -0.567 RESID 165 (N): N 116.170 116.170 115.373 0.797 RESID 165 (N): HA 5.060 5.060 5.036 0.024 RESID 165 (N): C 172.990 172.990 173.138 -0.148 RESID 165 (N): CA 52.440 52.440 52.777 -0.337 RESID 165 (N): CB 41.820 41.820 42.184 -0.365 RESID 165 (N): H 8.020 8.020 7.381 0.639 RESID 166 (V): N 124.790 124.790 118.353 6.437 RESID 166 (V): HA 4.500 4.500 4.329 0.171 RESID 166 (V): C 174.190 174.190 173.633 0.557 RESID 166 (V): CA 61.030 61.030 61.488 -0.458 RESID 166 (V): CB 34.620 34.620 35.578 -0.958 RESID 166 (V): H 8.380 8.380 8.104 0.276 RESID 167 (V): N 128.000 128.000 124.148 3.852 RESID 167 (V): HA 5.250 5.250 4.644 0.606 RESID 167 (V): C 176.000 176.000 174.012 1.988 RESID 167 (V): CA 60.610 60.610 60.166 0.444 RESID 167 (V): CB 33.900 33.900 35.977 -2.077 RESID 167 (V): H 8.710 8.710 8.459 0.251 RESID 168 (V): N 118.360 118.360 120.172 -1.812 RESID 168 (V): HA 5.240 5.240 4.663 0.577 RESID 168 (V): C 172.800 172.800 174.837 -2.037 RESID 168 (V): CA 57.860 57.860 59.799 -1.939 RESID 168 (V): CB 35.350 35.350 33.828 1.522 RESID 168 (V): H 8.560 8.560 8.606 -0.046 RESID 169 (S): N 106.720 106.720 119.756 -13.036 RESID 169 (S): HA 4.480 4.480 4.457 0.023 RESID 169 (S): C 175.950 175.950 174.438 1.512 RESID 169 (S): CA 55.550 55.550 57.728 -2.178 RESID 169 (S): CB 64.980 64.980 64.438 0.542 RESID 169 (S): H 8.600 8.600 8.638 -0.038 RESID 170 (R): N 129.620 129.620 121.383 8.237 RESID 170 (R): HA 4.710 4.710 4.428 0.282 RESID 170 (R): C 177.870 177.870 178.582 -0.712 RESID 170 (R): CA 57.150 57.150 57.061 0.089 RESID 170 (R): H 7.610 7.610 8.613 -1.003 RESID 171 (R): N 122.230 122.230 120.457 1.773 RESID 171 (R): HA 3.470 3.470 4.341 -0.871 RESID 171 (R): C 175.760 175.760 178.264 -2.504 RESID 171 (R): CA 59.430 59.430 58.295 1.135 RESID 171 (R): CB 30.410 30.410 30.253 0.157 RESID 171 (R): H 8.260 8.260 7.972 0.288 RESID 172 (A): N 116.490 116.490 122.878 -6.388 RESID 172 (A): HA 4.050 4.050 4.236 -0.186 RESID 172 (A): C 179.480 179.480 179.046 0.434 RESID 172 (A): CA 54.010 54.010 54.276 -0.266 RESID 172 (A): CB 18.890 18.890 18.123 0.767 RESID 172 (A): H 7.760 7.760 8.557 -0.797 RESID 173 (V): N 116.440 116.440 119.930 -3.490 RESID 173 (V): HA 3.470 3.470 3.676 -0.206 RESID 173 (V): C 177.680 177.680 176.826 0.854 RESID 173 (V): CA 65.080 65.080 65.169 -0.089 RESID 173 (V): CB 31.880 31.880 31.937 -0.057 RESID 173 (V): H 7.210 7.210 7.275 -0.065 RESID 174 (I): N 119.790 119.790 115.590 4.200 RESID 174 (I): HA 3.680 3.680 3.715 -0.035 RESID 174 (I): C 178.310 178.310 177.323 0.987 RESID 174 (I): CA 63.770 63.770 64.351 -0.581 RESID 174 (I): CB 38.450 38.450 37.217 1.233 RESID 174 (I): H 7.160 7.160 7.372 -0.212 RESID 175 (E): N 117.810 117.810 120.436 -2.626 RESID 175 (E): HA 4.030 4.030 4.035 -0.005 RESID 175 (E): C 177.170 177.170 179.098 -1.928 RESID 175 (E): CA 57.190 57.190 58.659 -1.469 RESID 175 (E): CB 29.640 29.640 29.225 0.415 RESID 175 (E): H 8.250 8.250 8.214 0.036 RESID 176 (S): N 114.300 114.300 115.190 -0.890 RESID 176 (S): HA 4.320 4.320 4.108 0.212 RESID 176 (S): C 174.930 174.930 176.951 -2.021 RESID 176 (S): CA 59.060 59.060 61.368 -2.308 RESID 176 (S): CB 63.640 63.640 62.834 0.806 RESID 176 (S): H 7.460 7.460 7.554 -0.094 RESID 177 (E): N 121.860 121.860 122.341 -0.481 RESID 177 (E): HA 4.170 4.170 4.032 0.138 RESID 177 (E): C 176.340 176.340 178.053 -1.713 RESID 177 (E): CA 56.640 56.640 58.753 -2.113 RESID 177 (E): CB 29.750 29.750 29.557 0.193 RESID 177 (E): H 7.890 7.890 7.805 0.085 RESID 178 (N): N 119.030 119.030 117.640 1.390 RESID 178 (N): HA 4.700 4.700 4.865 -0.165 RESID 178 (N): C 174.230 174.230 174.863 -0.633 RESID 178 (N): CA 53.010 53.010 51.990 1.020 RESID 178 (N): CB 39.080 39.080 39.018 0.062 RESID 178 (N): H 8.110 8.110 7.590 0.520 N HA C CA CB H RESID 90 (K): 1.139 ----- 0.609 ----- ----- -0.481 RESID 91 (R): 1.902 0.247 ----- 0.271 0.914 -0.453 RESID 92 (H): ----- 1.468 1.137 ----- 1.428 ----- RESID 93 (E): -0.200 0.000 0.581 1.244 -0.764 1.051 RESID 94 (A): 0.008 -0.082 0.484 0.487 0.288 0.674 RESID 95 (W): -0.106 -0.378 0.664 2.304 1.454 0.103 RESID 96 (I): 0.662 0.166 1.150 -0.574 -0.465 0.270 RESID 97 (T): 2.726 -0.330 0.385 0.568 -0.725 -0.096 RESID 98 (L): 3.377 -0.313 -0.647 0.198 0.728 0.077 RESID 99 (E): -0.044 0.054 -0.044 -0.091 0.385 -0.085 RESID 100 (K): 2.132 -0.137 -0.868 -0.522 -0.458 0.095 RESID 101 (A): -0.875 -0.187 0.968 0.451 -0.946 0.024 RESID 102 (Y): -0.893 0.125 0.039 -0.954 0.921 0.783 RESID 103 (E): 1.305 -0.500 1.021 0.203 0.003 0.223 RESID 104 (D): -1.356 -0.127 0.047 0.654 0.318 0.614 RESID 105 (A): 3.458 0.130 1.267 -0.223 -0.621 -0.060 RESID 106 (E): 0.281 0.099 0.694 -0.337 0.299 0.595 RESID 107 (T): 3.989 0.033 -0.416 0.212 -0.092 0.556 RESID 108 (V): 1.065 0.027 0.917 -0.960 -0.221 1.019 RESID 109 (T): -0.858 0.710 0.970 -1.838 0.370 -0.160 RESID 110 (G): -6.503 ----- -0.945 0.148 ----- 0.660 RESID 111 (V): -4.020 -0.030 0.354 -0.498 0.708 -0.615 RESID 112 (I): -1.945 0.088 0.711 -0.788 0.895 1.178 RESID 113 (N): 1.344 0.090 -0.713 -1.645 -1.426 0.900 RESID 114 (G): -0.995 ----- -0.776 0.976 ----- -0.153 RESID 115 (K): -1.160 0.174 1.160 1.229 0.108 0.316 RESID 116 (V): -0.959 0.021 0.208 0.194 2.247 0.348 RESID 117 (K): 0.709 -0.103 1.025 2.064 -0.173 -0.156 RESID 118 (G): 1.052 ----- 1.734 0.058 ----- 0.853 RESID 119 (G): 2.445 ----- -1.770 3.188 ----- 0.382 RESID 120 (F): 6.773 0.650 0.192 -0.700 0.182 1.503 RESID 121 (T): -2.441 -0.150 -0.268 0.480 -0.335 -0.357 RESID 122 (V): 2.340 0.258 0.012 -1.018 0.051 0.319 RESID 123 (E): 2.266 -0.550 0.634 0.231 -0.948 0.756 RESID 124 (L): 2.934 -0.134 -0.571 -0.780 -0.248 -0.013 RESID 125 (N): 3.620 -0.269 -0.849 -0.277 0.312 -0.279 RESID 126 (G): -0.331 ----- -0.836 -0.143 ----- -0.386 RESID 127 (I): -0.736 0.242 -0.839 -1.882 0.615 0.042 RESID 128 (R): 0.767 -0.654 -0.728 0.728 -0.729 -0.331 RESID 129 (A): 0.370 0.294 -0.696 -0.511 3.365 0.416 RESID 130 (F): 2.284 -0.320 -1.335 -2.025 -0.597 0.292 RESID 131 (L): 3.827 -0.120 ----- -1.892 1.074 -0.201 RESID 132 (P): ----- -0.604 1.082 -0.915 ----- ----- RESID 133 (G): 0.594 ----- -1.237 0.582 ----- 0.305 RESID 134 (S): ----- -0.142 0.951 -0.407 -0.812 ----- RESID 135 (L): -3.205 -0.188 0.924 0.112 ----- 0.408 RESID 136 (V): 2.302 -0.124 -2.811 -0.082 -0.358 0.140 RESID 137 (D): 3.714 -0.462 -0.018 -1.318 1.466 -0.032 RESID 138 (V): -3.683 -0.264 ----- -0.706 1.076 1.490 RESID 140 (P): ----- -0.163 -1.639 ----- ----- ----- RESID 141 (V): 10.245 0.083 -1.100 -1.183 0.494 -0.078 RESID 142 (R): -1.752 0.391 -3.162 -3.132 0.241 -0.469 RESID 143 (D): -2.052 0.242 -0.088 -0.778 0.510 -0.483 RESID 144 (T): -1.455 -0.269 0.442 -0.056 -2.411 -0.164 RESID 145 (L): -3.272 0.115 0.657 1.716 -0.203 -0.749 RESID 146 (H): -2.900 0.157 -0.563 ----- ----- -0.306 RESID 147 (L): 1.580 0.333 0.583 -1.736 -0.639 0.105 RESID 148 (E): 0.541 -0.657 1.260 2.646 -0.842 0.145 RESID 149 (G): -0.146 ----- -0.095 0.502 ----- 0.151 RESID 150 (K): -1.705 0.032 0.006 -0.557 0.550 -0.498 RESID 151 (E): -2.201 -0.037 0.540 0.973 0.343 -0.257 RESID 152 (L): 2.173 -0.167 -1.013 -0.295 ----- 0.873 RESID 153 (E): -1.384 0.175 0.979 0.724 ----- -1.154 RESID 154 (F): -2.190 0.159 1.360 0.571 1.276 0.935 RESID 155 (K): -6.754 0.115 0.717 -1.382 0.131 -0.664 RESID 156 (V): -2.597 ----- -0.084 -1.185 -0.013 1.816 RESID 157 (I): -9.684 0.338 0.851 0.648 -0.733 -0.077 RESID 158 (K): 1.623 -0.324 -1.039 -0.192 1.651 -0.386 RESID 159 (L): 2.151 -0.203 -0.840 0.574 ----- -0.224 RESID 160 (D): 0.985 -0.179 0.158 -1.074 0.785 0.092 RESID 161 (Q): 3.084 -0.931 1.065 0.211 -1.250 0.489 RESID 162 (K): -0.954 -0.292 0.167 0.321 -0.728 -0.041 RESID 163 (R): -2.478 -0.204 -0.762 -0.498 ----- -0.532 RESID 164 (N): 2.255 -0.349 0.077 -0.750 1.294 -0.567 RESID 165 (N): 0.797 0.024 -0.148 -0.337 -0.365 0.639 RESID 166 (V): 6.437 0.171 0.557 -0.458 -0.958 0.276 RESID 167 (V): 3.852 0.606 1.988 0.444 -2.077 0.251 RESID 168 (V): -1.812 0.577 -2.037 -1.939 1.522 -0.046 RESID 169 (S): -13.036 0.023 1.512 -2.178 0.542 -0.038 RESID 170 (R): 8.237 0.282 -0.712 0.089 ----- -1.003 RESID 171 (R): 1.773 -0.871 -2.504 1.135 0.157 0.288 RESID 172 (A): -6.388 -0.186 0.434 -0.266 0.767 -0.797 RESID 173 (V): -3.490 -0.206 0.854 -0.089 -0.057 -0.065 RESID 174 (I): 4.200 -0.035 0.987 -0.581 1.233 -0.212 RESID 175 (E): -2.626 -0.005 -1.928 -1.469 0.415 0.036 RESID 176 (S): -0.890 0.212 -2.021 -2.308 0.806 -0.094 RESID 177 (E): -0.481 0.138 -1.713 -2.113 0.193 0.085 RESID 178 (N): 1.390 -0.165 -0.633 1.020 0.062 0.520 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 84 Average Difference: -0.121 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 94 Average Difference: 0.035 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 86 Average Difference: 0.032 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 85 Average Difference: 0.199 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 72 Average Difference: -0.159 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 84 Average Difference: -0.123 +/- 0.558 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.212 -0.052 RESID 89 (A): C 179.720 179.720 179.097 0.623 RESID 89 (A): CA 54.490 54.490 54.688 -0.198 RESID 89 (A): CB 18.220 18.220 18.664 -0.444 RESID 90 (K): N 119.500 119.500 118.674 0.826 RESID 90 (K): C 179.090 179.090 178.202 0.888 RESID 90 (K): H 7.980 7.980 8.357 -0.377 RESID 91 (R): N 120.510 120.510 120.083 0.427 RESID 91 (R): HA 4.150 4.150 3.962 0.188 RESID 91 (R): CA 58.300 58.300 57.979 0.321 RESID 91 (R): CB 30.020 30.020 29.127 0.893 RESID 91 (R): H 8.010 8.010 8.467 -0.457 RESID 92 (H): HA 4.120 4.120 2.627 1.493 RESID 92 (H): C 177.360 177.360 175.982 1.378 RESID 92 (H): CB 29.870 29.870 28.552 1.318 RESID 93 (E): N 118.470 118.470 119.068 -0.598 RESID 93 (E): HA 3.900 3.900 3.892 0.008 RESID 93 (E): C 178.740 178.740 178.133 0.607 RESID 93 (E): CA 59.160 59.160 57.711 1.449 RESID 93 (E): CB 28.960 28.960 29.931 -0.971 RESID 93 (E): H 8.190 8.190 7.189 1.001 RESID 94 (A): N 123.080 123.080 122.846 0.234 RESID 94 (A): HA 4.070 4.070 4.133 -0.063 RESID 94 (A): C 180.330 180.330 179.985 0.345 RESID 94 (A): CA 54.940 54.940 54.491 0.449 RESID 94 (A): CB 18.250 18.250 17.855 0.395 RESID 94 (A): H 8.090 8.090 7.505 0.585 RESID 95 (W): N 119.190 119.190 119.817 -0.627 RESID 95 (W): HA 4.040 4.040 4.387 -0.347 RESID 95 (W): C 178.590 178.590 178.634 -0.044 RESID 95 (W): CA 61.000 61.000 58.289 2.711 RESID 95 (W): CB 29.160 29.160 28.247 0.913 RESID 95 (W): H 8.060 8.060 7.849 0.211 RESID 96 (I): N 119.570 119.570 116.282 3.288 RESID 96 (I): HA 3.810 3.810 3.745 0.065 RESID 96 (I): C 179.300 179.300 177.629 1.671 RESID 96 (I): CA 64.540 64.540 64.621 -0.081 RESID 96 (I): CB 37.130 37.130 36.948 0.182 RESID 96 (I): H 7.850 7.850 7.698 0.152 RESID 97 (T): N 117.030 117.030 115.243 1.787 RESID 97 (T): HA 3.830 3.830 4.180 -0.350 RESID 97 (T): C 177.080 177.080 176.400 0.680 RESID 97 (T): CA 66.430 66.430 64.922 1.508 RESID 97 (T): CB 68.450 68.450 68.832 -0.382 RESID 97 (T): H 7.900 7.900 7.864 0.036 RESID 98 (L): N 123.110 123.110 119.550 3.560 RESID 98 (L): HA 3.930 3.930 4.152 -0.222 RESID 98 (L): C 178.160 178.160 178.183 -0.023 RESID 98 (L): CA 57.730 57.730 57.091 0.639 RESID 98 (L): CB 41.540 41.540 41.421 0.119 RESID 98 (L): H 7.830 7.830 7.837 -0.007 RESID 99 (E): N 120.520 120.520 119.891 0.629 RESID 99 (E): HA 3.880 3.880 4.143 -0.263 RESID 99 (E): C 179.010 179.010 177.860 1.150 RESID 99 (E): CA 59.920 59.920 59.050 0.870 RESID 99 (E): CB 29.350 29.350 29.515 -0.164 RESID 99 (E): H 8.560 8.560 7.622 0.938 RESID 100 (K): N 119.950 119.950 117.792 2.158 RESID 100 (K): HA 4.030 4.030 4.311 -0.281 RESID 100 (K): C 177.870 177.870 178.500 -0.630 RESID 100 (K): CA 58.570 58.570 58.095 0.475 RESID 100 (K): CB 31.720 31.720 32.622 -0.902 RESID 100 (K): H 7.800 7.800 7.498 0.302 RESID 101 (A): N 120.690 120.690 123.655 -2.965 RESID 101 (A): HA 4.020 4.020 4.266 -0.246 RESID 101 (A): C 180.990 180.990 178.658 2.332 RESID 101 (A): CA 55.120 55.120 54.221 0.899 RESID 101 (A): CB 17.580 17.580 18.459 -0.879 RESID 101 (A): H 7.800 7.800 7.830 -0.030 RESID 102 (Y): N 118.440 118.440 120.113 -1.673 RESID 102 (Y): HA 4.320 4.320 4.180 0.140 RESID 102 (Y): C 178.590 178.590 177.538 1.052 RESID 102 (Y): CA 59.810 59.810 60.400 -0.590 RESID 102 (Y): CB 38.690 38.690 38.080 0.610 RESID 102 (Y): H 8.580 8.580 7.916 0.664 RESID 103 (E): N 120.860 120.860 118.656 2.204 RESID 103 (E): HA 3.590 3.590 3.904 -0.314 RESID 103 (E): C 178.100 178.100 177.304 0.796 RESID 103 (E): CA 59.080 59.080 58.565 0.515 RESID 103 (E): CB 29.420 29.420 29.553 -0.133 RESID 103 (E): H 8.290 8.290 7.859 0.431 RESID 104 (D): N 116.120 116.120 116.339 -0.219 RESID 104 (D): HA 4.610 4.610 4.627 -0.017 RESID 104 (D): C 174.970 174.970 175.141 -0.171 RESID 104 (D): CA 54.120 54.120 54.454 -0.334 RESID 104 (D): CB 40.480 40.480 41.694 -1.214 RESID 104 (D): H 8.120 8.120 7.773 0.347 RESID 105 (A): N 123.330 123.330 121.070 2.260 RESID 105 (A): HA 4.150 4.150 4.005 0.145 RESID 105 (A): C 177.130 177.130 176.496 0.634 RESID 105 (A): CA 52.640 52.640 52.447 0.193 RESID 105 (A): CB 16.300 16.300 16.838 -0.538 RESID 105 (A): H 7.710 7.710 7.185 0.525 RESID 106 (E): N 118.950 118.950 118.246 0.704 RESID 106 (E): HA 4.300 4.300 4.259 0.041 RESID 106 (E): C 176.730 176.730 176.555 0.175 RESID 106 (E): CA 55.440 55.440 56.411 -0.971 RESID 106 (E): CB 31.760 31.760 30.992 0.767 RESID 106 (E): H 8.440 8.440 8.417 0.023 RESID 107 (T): N 118.780 118.780 113.232 5.548 RESID 107 (T): HA 4.550 4.550 4.943 -0.393 RESID 107 (T): C 174.250 174.250 173.636 0.614 RESID 107 (T): CA 62.360 62.360 60.588 1.772 RESID 107 (T): CB 69.390 69.390 69.734 -0.344 RESID 107 (T): H 8.740 8.740 7.968 0.772 RESID 108 (V): N 120.540 120.540 119.316 1.224 RESID 108 (V): HA 4.630 4.630 4.673 -0.043 RESID 108 (V): C 174.440 174.440 173.698 0.742 RESID 108 (V): CA 59.000 59.000 60.021 -1.021 RESID 108 (V): CB 34.650 34.650 35.026 -0.376 RESID 108 (V): H 9.040 9.040 8.737 0.303 RESID 109 (T): N 115.100 115.100 115.894 -0.794 RESID 109 (T): HA 5.380 5.380 4.950 0.430 RESID 109 (T): C 174.580 174.580 173.817 0.763 RESID 109 (T): CA 60.410 60.410 61.555 -1.145 RESID 109 (T): CB 70.610 70.610 69.639 0.971 RESID 109 (T): H 8.170 8.170 8.425 -0.255 RESID 110 (G): N 108.580 108.580 114.130 -5.550 RESID 110 (G): C 170.810 170.810 171.752 -0.942 RESID 110 (G): CA 45.380 45.380 44.183 1.197 RESID 110 (G): H 8.780 8.780 8.645 0.135 RESID 111 (V): N 116.930 116.930 120.348 -3.418 RESID 111 (V): HA 4.780 4.780 5.046 -0.266 RESID 111 (V): C 176.060 176.060 175.620 0.440 RESID 111 (V): CA 59.770 59.770 58.752 1.018 RESID 111 (V): CB 35.750 35.750 34.775 0.975 RESID 111 (V): H 7.810 7.810 8.258 -0.448 RESID 112 (I): N 127.060 127.060 129.840 -2.780 RESID 112 (I): HA 4.230 4.230 4.109 0.121 RESID 112 (I): C 176.180 176.180 176.059 0.121 RESID 112 (I): CA 62.220 62.220 62.716 -0.496 RESID 112 (I): CB 37.480 37.480 36.029 1.451 RESID 112 (I): H 9.240 9.240 8.127 1.113 RESID 113 (N): N 127.510 127.510 126.313 1.197 RESID 113 (N): HA 4.940 4.940 4.633 0.307 RESID 113 (N): C 175.020 175.020 175.478 -0.458 RESID 113 (N): CA 52.290 52.290 54.587 -2.296 RESID 113 (N): CB 39.580 39.580 39.340 0.240 RESID 113 (N): H 9.010 9.010 8.318 0.692 RESID 114 (G): N 107.150 107.150 106.800 0.350 RESID 114 (G): C 171.360 171.360 171.961 -0.601 RESID 114 (G): CA 45.520 45.520 44.459 1.061 RESID 114 (G): H 7.620 7.620 7.510 0.110 RESID 115 (K): N 121.670 121.670 120.959 0.711 RESID 115 (K): HA 4.590 4.590 4.436 0.154 RESID 115 (K): C 175.950 175.950 174.930 1.020 RESID 115 (K): CA 55.940 55.940 54.767 1.173 RESID 115 (K): CB 34.040 34.040 34.204 -0.164 RESID 115 (K): H 8.550 8.550 8.140 0.410 RESID 116 (V): N 118.750 118.750 118.990 -0.240 RESID 116 (V): HA 4.470 4.470 4.448 0.022 RESID 116 (V): C 175.110 175.110 174.643 0.467 RESID 116 (V): CA 59.030 59.030 59.137 -0.107 RESID 116 (V): CB 35.500 35.500 34.111 1.389 RESID 116 (V): H 8.070 8.070 7.977 0.093 RESID 117 (K): N 122.520 122.520 121.615 0.905 RESID 117 (K): HA 3.930 3.930 4.030 -0.100 RESID 117 (K): C 177.970 177.970 177.076 0.894 RESID 117 (K): CA 58.670 58.670 57.146 1.524 RESID 117 (K): CB 30.940 30.940 31.196 -0.256 RESID 117 (K): H 8.250 8.250 8.439 -0.189 RESID 118 (G): N 113.440 113.440 113.381 0.059 RESID 118 (G): C 175.540 175.540 173.444 2.096 RESID 118 (G): CA 45.200 45.200 45.102 0.098 RESID 118 (G): H 8.820 8.820 7.983 0.837 RESID 119 (G): N 109.130 109.130 106.079 3.051 RESID 119 (G): C 170.530 170.530 172.116 -1.586 RESID 119 (G): CA 46.840 46.840 43.175 3.665 RESID 119 (G): H 7.930 7.930 7.464 0.466 RESID 120 (F): N 123.370 123.370 117.620 5.750 RESID 120 (F): HA 5.270 5.270 4.635 0.635 RESID 120 (F): C 174.260 174.260 174.718 -0.458 RESID 120 (F): CA 56.340 56.340 57.072 -0.732 RESID 120 (F): CB 43.730 43.730 42.982 0.748 RESID 120 (F): H 8.820 8.820 7.571 1.249 RESID 121 (T): N 114.670 114.670 119.527 -4.857 RESID 121 (T): HA 5.000 5.000 4.882 0.118 RESID 121 (T): C 173.780 173.780 173.805 -0.025 RESID 121 (T): CA 60.500 60.500 61.599 -1.099 RESID 121 (T): CB 69.910 69.910 69.725 0.185 RESID 121 (T): H 8.670 8.670 8.738 -0.068 RESID 122 (V): N 124.340 124.340 120.079 4.261 RESID 122 (V): HA 4.600 4.600 4.476 0.124 RESID 122 (V): C 174.240 174.240 174.085 0.155 RESID 122 (V): CA 59.300 59.300 60.241 -0.941 RESID 122 (V): CB 35.860 35.860 35.876 -0.016 RESID 122 (V): H 8.560 8.560 7.984 0.576 RESID 123 (E): N 126.950 126.950 124.511 2.439 RESID 123 (E): HA 4.610 4.610 5.152 -0.542 RESID 123 (E): C 175.840 175.840 175.961 -0.121 RESID 123 (E): CA 55.160 55.160 54.517 0.643 RESID 123 (E): CB 30.910 30.910 31.327 -0.417 RESID 123 (E): H 8.950 8.950 8.154 0.796 RESID 124 (L): N 129.580 129.580 129.351 0.229 RESID 124 (L): HA 4.660 4.660 4.643 0.017 RESID 124 (L): C 175.350 175.350 175.881 -0.531 RESID 124 (L): CA 53.200 53.200 53.632 -0.432 RESID 124 (L): CB 42.190 42.190 41.508 0.682 RESID 124 (L): H 8.940 8.940 8.994 -0.054 RESID 125 (N): N 121.880 121.880 118.816 3.064 RESID 125 (N): HA 4.190 4.190 4.433 -0.243 RESID 125 (N): C 174.690 174.690 175.462 -0.772 RESID 125 (N): CA 53.880 53.880 54.069 -0.189 RESID 125 (N): CB 37.250 37.250 36.816 0.434 RESID 125 (N): H 8.950 8.950 8.876 0.074 RESID 126 (G): N 103.140 103.140 103.884 -0.744 RESID 126 (G): C 173.680 173.680 174.176 -0.496 RESID 126 (G): CA 44.880 44.880 45.542 -0.662 RESID 126 (G): H 8.070 8.070 8.220 -0.150 RESID 127 (I): N 122.120 122.120 122.896 -0.776 RESID 127 (I): HA 3.970 3.970 3.972 -0.002 RESID 127 (I): C 174.370 174.370 174.882 -0.512 RESID 127 (I): CA 59.530 59.530 60.933 -1.403 RESID 127 (I): CB 38.970 38.970 38.142 0.828 RESID 127 (I): H 7.380 7.380 7.296 0.084 RESID 128 (R): N 126.630 126.630 123.595 3.035 RESID 128 (R): HA 4.640 4.640 5.508 -0.868 RESID 128 (R): C 174.720 174.720 174.512 0.208 RESID 128 (R): CA 55.650 55.650 54.299 1.351 RESID 128 (R): CB 31.000 31.000 32.639 -1.639 RESID 128 (R): H 8.170 8.170 8.411 -0.241 RESID 129 (A): N 127.320 127.320 125.062 2.258 RESID 129 (A): HA 4.850 4.850 5.105 -0.255 RESID 129 (A): C 174.970 174.970 175.092 -0.122 RESID 129 (A): CA 49.660 49.660 49.628 0.032 RESID 129 (A): CB 24.390 24.390 22.011 2.379 RESID 129 (A): H 9.240 9.240 8.458 0.782 RESID 130 (F): N 121.060 121.060 119.068 1.992 RESID 130 (F): HA 5.160 5.160 5.005 0.155 RESID 130 (F): C 172.430 172.430 173.702 -1.272 RESID 130 (F): CA 55.000 55.000 57.041 -2.041 RESID 130 (F): CB 42.400 42.400 42.523 -0.123 RESID 130 (F): H 8.660 8.660 8.385 0.275 RESID 131 (L): N 130.250 130.250 127.751 2.499 RESID 131 (L): HA 4.980 4.980 4.883 0.097 RESID 131 (L): CA 49.670 49.670 51.576 -1.906 RESID 131 (L): CB 44.330 44.330 43.512 0.818 RESID 131 (L): H 8.550 8.550 8.305 0.245 RESID 132 (P): HA 4.000 4.000 4.634 -0.634 RESID 132 (P): C 179.380 179.380 178.099 1.281 RESID 132 (P): CA 62.160 62.160 62.949 -0.789 RESID 133 (G): N 111.470 111.470 111.486 -0.016 RESID 133 (G): C 175.590 175.590 176.386 -0.796 RESID 133 (G): CA 47.530 47.530 46.431 1.099 RESID 133 (G): H 9.140 9.140 8.883 0.257 RESID 134 (S): HA 4.350 4.350 4.289 0.061 RESID 134 (S): C 175.280 175.280 174.656 0.624 RESID 134 (S): CA 59.210 59.210 60.972 -1.762 RESID 134 (S): CB 62.730 62.730 63.060 -0.330 RESID 135 (L): N 118.770 118.770 120.760 -1.990 RESID 135 (L): HA 4.580 4.580 4.548 0.032 RESID 135 (L): C 177.500 177.500 176.081 1.419 RESID 135 (L): CA 53.770 53.770 54.752 -0.982 RESID 135 (L): H 8.030 8.030 7.529 0.501 RESID 136 (V): N 123.080 123.080 118.969 4.111 RESID 136 (V): HA 3.610 3.610 4.279 -0.669 RESID 136 (V): C 173.150 173.150 175.826 -2.676 RESID 136 (V): CA 65.220 65.220 63.276 1.944 RESID 136 (V): CB 32.020 32.020 34.460 -2.440 RESID 136 (V): H 7.550 7.550 8.146 -0.596 RESID 137 (D): N 117.300 117.300 122.699 -5.399 RESID 137 (D): HA 4.340 4.340 4.739 -0.399 RESID 137 (D): C 174.840 174.840 175.266 -0.426 RESID 137 (D): CA 52.070 52.070 53.902 -1.832 RESID 137 (D): CB 44.460 44.460 40.871 3.589 RESID 137 (D): H 7.940 7.940 7.834 0.106 RESID 138 (V): N 116.750 116.750 122.215 -5.465 RESID 138 (V): HA 4.140 4.140 4.243 -0.103 RESID 138 (V): CA 61.190 61.190 62.349 -1.159 RESID 138 (V): CB 33.330 33.330 33.259 0.071 RESID 138 (V): H 10.000 10.000 8.493 1.507 RESID 140 (P): HA 4.510 4.510 4.501 0.009 RESID 140 (P): C 175.860 175.860 175.995 -0.135 RESID 141 (V): N 124.910 124.910 119.472 5.438 RESID 141 (V): HA 3.900 3.900 4.505 -0.605 RESID 141 (V): C 175.120 175.120 175.211 -0.091 RESID 141 (V): CA 62.720 62.720 60.711 2.009 RESID 141 (V): CB 31.870 31.870 34.760 -2.890 RESID 141 (V): H 8.110 8.110 7.682 0.428 RESID 142 (R): N 119.730 119.730 120.958 -1.228 RESID 142 (R): HA 4.620 4.620 4.665 -0.045 RESID 142 (R): C 173.520 173.520 174.811 -1.291 RESID 142 (R): CA 53.020 53.020 55.655 -2.635 RESID 142 (R): CB 30.480 30.480 30.947 -0.467 RESID 142 (R): H 7.440 7.440 8.633 -1.193 RESID 143 (D): N 119.780 119.780 123.443 -3.663 RESID 143 (D): HA 4.670 4.670 4.835 -0.165 RESID 143 (D): C 175.970 175.970 175.705 0.265 RESID 143 (D): CA 54.030 54.030 54.322 -0.291 RESID 143 (D): CB 41.730 41.730 42.157 -0.427 RESID 143 (D): H 7.880 7.880 8.354 -0.474 RESID 144 (T): N 110.060 110.060 113.572 -3.512 RESID 144 (T): HA 4.110 4.110 4.471 -0.361 RESID 144 (T): C 175.730 175.730 174.927 0.803 RESID 144 (T): CA 61.520 61.520 61.105 0.415 RESID 144 (T): CB 68.610 68.610 69.798 -1.188 RESID 144 (T): H 8.030 8.030 8.643 -0.613 RESID 145 (L): N 124.820 124.820 121.687 3.133 RESID 145 (L): HA 4.700 4.700 4.637 0.063 RESID 145 (L): C 178.010 178.010 178.074 -0.064 RESID 145 (L): CA 57.350 57.350 56.537 0.813 RESID 145 (L): CB 42.100 42.100 41.438 0.662 RESID 145 (L): H 8.050 8.050 8.196 -0.146 RESID 146 (H): N 116.310 116.310 113.623 2.687 RESID 146 (H): HA 4.540 4.540 4.481 0.059 RESID 146 (H): C 175.000 175.000 176.194 -1.194 RESID 146 (H): H 8.120 8.120 8.182 -0.062 RESID 147 (L): N 120.320 120.320 122.983 -2.663 RESID 147 (L): HA 4.070 4.070 3.981 0.089 RESID 147 (L): C 176.810 176.810 175.357 1.453 RESID 147 (L): CA 54.710 54.710 54.490 0.220 RESID 147 (L): CB 41.960 41.960 40.100 1.860 RESID 147 (L): H 7.620 7.620 7.514 0.106 RESID 148 (E): N 118.950 118.950 117.642 1.308 RESID 148 (E): HA 3.780 3.780 4.430 -0.650 RESID 148 (E): C 177.480 177.480 176.376 1.104 RESID 148 (E): CA 58.430 58.430 55.466 2.964 RESID 148 (E): CB 29.680 29.680 31.507 -1.827 RESID 148 (E): H 7.760 7.760 7.453 0.307 RESID 149 (G): N 111.070 111.070 110.939 0.131 RESID 149 (G): C 173.820 173.820 173.884 -0.064 RESID 149 (G): CA 45.530 45.530 45.932 -0.402 RESID 149 (G): H 8.630 8.630 8.461 0.169 RESID 150 (K): N 119.380 119.380 120.391 -1.011 RESID 150 (K): HA 4.330 4.330 4.385 -0.055 RESID 150 (K): C 175.110 175.110 175.423 -0.313 RESID 150 (K): CA 55.170 55.170 55.423 -0.253 RESID 150 (K): CB 33.550 33.550 33.524 0.026 RESID 150 (K): H 7.520 7.520 7.847 -0.327 RESID 151 (E): N 122.850 122.850 126.159 -3.309 RESID 151 (E): HA 4.470 4.470 4.305 0.165 RESID 151 (E): C 175.510 175.510 175.459 0.051 RESID 151 (E): CA 56.340 56.340 56.213 0.127 RESID 151 (E): CB 30.010 30.010 29.330 0.680 RESID 151 (E): H 8.410 8.410 8.710 -0.300 RESID 152 (L): N 127.520 127.520 126.729 0.791 RESID 152 (L): HA 4.540 4.540 4.606 -0.066 RESID 152 (L): C 173.750 173.750 174.669 -0.919 RESID 152 (L): CA 52.820 52.820 52.618 0.202 RESID 152 (L): H 8.850 8.850 8.456 0.394 RESID 153 (E): N 116.500 116.500 120.452 -3.952 RESID 153 (E): HA 4.580 4.580 4.482 0.098 RESID 153 (E): C 175.120 175.120 174.946 0.174 RESID 153 (E): CA 55.160 55.160 56.103 -0.943 RESID 153 (E): H 7.110 7.110 8.167 -1.057 RESID 154 (F): N 115.150 115.150 121.403 -6.253 RESID 154 (F): HA 4.860 4.860 4.834 0.026 RESID 154 (F): C 175.630 175.630 174.263 1.367 RESID 154 (F): CA 57.190 57.190 56.559 0.631 RESID 154 (F): CB 44.250 44.250 42.540 1.710 RESID 154 (F): H 8.910 8.910 8.853 0.057 RESID 155 (K): N 114.560 114.560 119.651 -5.091 RESID 155 (K): HA 4.710 4.710 4.603 0.107 RESID 155 (K): C 176.500 176.500 175.318 1.182 RESID 155 (K): CA 53.600 53.600 55.441 -1.841 RESID 155 (K): CB 33.960 33.960 36.570 -2.610 RESID 155 (K): H 8.100 8.100 8.682 -0.582 RESID 156 (V): N 124.530 124.530 127.136 -2.606 RESID 156 (V): C 175.630 175.630 174.731 0.899 RESID 156 (V): CA 62.690 62.690 62.627 0.063 RESID 156 (V): CB 31.600 31.600 30.942 0.658 RESID 156 (V): H 9.920 9.920 8.370 1.550 RESID 157 (I): N 119.590 119.590 124.773 -5.183 RESID 157 (I): HA 4.720 4.720 4.223 0.497 RESID 157 (I): C 176.190 176.190 175.136 1.054 RESID 157 (I): CA 61.050 61.050 61.771 -0.721 RESID 157 (I): CB 39.170 39.170 38.764 0.406 RESID 157 (I): H 8.530 8.530 7.737 0.793 RESID 158 (K): N 122.460 122.460 119.456 3.004 RESID 158 (K): HA 4.200 4.200 4.780 -0.580 RESID 158 (K): C 173.000 173.000 174.744 -1.744 RESID 158 (K): CA 56.800 56.800 54.838 1.962 RESID 158 (K): CB 35.640 35.640 34.038 1.602 RESID 158 (K): H 7.600 7.600 8.320 -0.720 RESID 159 (L): N 125.430 125.430 120.918 4.512 RESID 159 (L): HA 4.620 4.620 4.604 0.016 RESID 159 (L): C 174.390 174.390 176.369 -1.979 RESID 159 (L): CA 54.510 54.510 53.549 0.961 RESID 159 (L): H 7.950 7.950 7.911 0.039 RESID 160 (D): N 124.740 124.740 120.407 4.333 RESID 160 (D): HA 4.670 4.670 4.848 -0.177 RESID 160 (D): C 176.020 176.020 176.970 -0.950 RESID 160 (D): CA 52.620 52.620 53.434 -0.815 RESID 160 (D): CB 42.050 42.050 39.915 2.135 RESID 160 (D): H 8.760 8.760 8.668 0.092 RESID 161 (Q): N 126.490 126.490 119.127 7.363 RESID 161 (Q): HA 3.120 3.120 4.055 -0.935 RESID 161 (Q): C 178.280 178.280 177.677 0.603 RESID 161 (Q): CA 58.770 58.770 58.282 0.488 RESID 161 (Q): CB 27.840 27.840 28.276 -0.436 RESID 161 (Q): H 9.110 9.110 8.105 1.005 RESID 162 (K): N 119.150 119.150 120.940 -1.790 RESID 162 (K): HA 3.800 3.800 4.067 -0.267 RESID 162 (K): C 177.900 177.900 177.393 0.507 RESID 162 (K): CA 58.700 58.700 58.228 0.472 RESID 162 (K): CB 31.390 31.390 32.122 -0.732 RESID 162 (K): H 8.070 8.070 7.960 0.110 RESID 163 (R): N 114.850 114.850 117.575 -2.725 RESID 163 (R): HA 4.150 4.150 4.445 -0.295 RESID 163 (R): C 174.750 174.750 175.256 -0.506 RESID 163 (R): CA 54.800 54.800 55.128 -0.328 RESID 163 (R): H 7.010 7.010 7.509 -0.499 RESID 164 (N): N 117.810 117.810 115.639 2.171 RESID 164 (N): HA 4.130 4.130 4.375 -0.245 RESID 164 (N): C 173.880 173.880 173.956 -0.076 RESID 164 (N): CA 53.960 53.960 54.735 -0.775 RESID 164 (N): CB 37.530 37.530 36.729 0.801 RESID 164 (N): H 7.750 7.750 8.377 -0.627 RESID 165 (N): N 116.170 116.170 115.446 0.724 RESID 165 (N): HA 5.060 5.060 4.960 0.100 RESID 165 (N): C 172.990 172.990 173.003 -0.013 RESID 165 (N): CA 52.440 52.440 52.545 -0.105 RESID 165 (N): CB 41.820 41.820 42.153 -0.333 RESID 165 (N): H 8.020 8.020 7.420 0.600 RESID 166 (V): N 124.790 124.790 113.947 10.843 RESID 166 (V): HA 4.500 4.500 4.708 -0.208 RESID 166 (V): C 174.190 174.190 173.771 0.419 RESID 166 (V): CA 61.030 61.030 60.293 0.737 RESID 166 (V): CB 34.620 34.620 34.721 -0.101 RESID 166 (V): H 8.380 8.380 8.225 0.155 RESID 167 (V): N 128.000 128.000 117.815 10.185 RESID 167 (V): HA 5.250 5.250 5.069 0.181 RESID 167 (V): C 176.000 176.000 174.577 1.423 RESID 167 (V): CA 60.610 60.610 59.169 1.441 RESID 167 (V): CB 33.900 33.900 34.596 -0.696 RESID 167 (V): H 8.710 8.710 8.068 0.642 RESID 168 (V): N 118.360 118.360 114.695 3.665 RESID 168 (V): HA 5.240 5.240 4.626 0.614 RESID 168 (V): C 172.800 172.800 175.534 -2.734 RESID 168 (V): CA 57.860 57.860 60.189 -2.329 RESID 168 (V): CB 35.350 35.350 34.435 0.915 RESID 168 (V): H 8.560 8.560 7.798 0.762 RESID 169 (S): N 106.720 106.720 118.481 -11.761 RESID 169 (S): HA 4.480 4.480 4.784 -0.304 RESID 169 (S): C 175.950 175.950 174.596 1.354 RESID 169 (S): CA 55.550 55.550 58.077 -2.527 RESID 169 (S): CB 64.980 64.980 64.585 0.395 RESID 169 (S): H 8.600 8.600 8.815 -0.214 RESID 170 (R): N 129.620 129.620 121.596 8.024 RESID 170 (R): HA 4.710 4.710 4.340 0.370 RESID 170 (R): C 177.870 177.870 178.252 -0.382 RESID 170 (R): CA 57.150 57.150 58.295 -1.145 RESID 170 (R): H 7.610 7.610 8.700 -1.090 RESID 171 (R): N 122.230 122.230 119.966 2.264 RESID 171 (R): HA 3.470 3.470 4.203 -0.733 RESID 171 (R): C 175.760 175.760 177.427 -1.667 RESID 171 (R): CA 59.430 59.430 58.418 1.012 RESID 171 (R): CB 30.410 30.410 28.992 1.417 RESID 171 (R): H 8.260 8.260 8.393 -0.133 RESID 172 (A): N 116.490 116.490 123.179 -6.689 RESID 172 (A): HA 4.050 4.050 4.288 -0.238 RESID 172 (A): C 179.480 179.480 179.209 0.271 RESID 172 (A): CA 54.010 54.010 53.832 0.178 RESID 172 (A): CB 18.890 18.890 17.887 1.003 RESID 172 (A): H 7.760 7.760 7.936 -0.176 RESID 173 (V): N 116.440 116.440 120.763 -4.323 RESID 173 (V): HA 3.470 3.470 3.713 -0.243 RESID 173 (V): C 177.680 177.680 176.823 0.857 RESID 173 (V): CA 65.080 65.080 64.990 0.090 RESID 173 (V): CB 31.880 31.880 31.353 0.527 RESID 173 (V): H 7.210 7.210 7.380 -0.170 RESID 174 (I): N 119.790 119.790 115.077 4.713 RESID 174 (I): HA 3.680 3.680 3.990 -0.310 RESID 174 (I): C 178.310 178.310 177.587 0.723 RESID 174 (I): CA 63.770 63.770 64.201 -0.430 RESID 174 (I): CB 38.450 38.450 37.050 1.399 RESID 174 (I): H 7.160 7.160 7.454 -0.294 RESID 175 (E): N 117.810 117.810 121.194 -3.384 RESID 175 (E): HA 4.030 4.030 4.103 -0.073 RESID 175 (E): C 177.170 177.170 178.442 -1.272 RESID 175 (E): CA 57.190 57.190 58.514 -1.324 RESID 175 (E): CB 29.640 29.640 29.575 0.065 RESID 175 (E): H 8.250 8.250 8.373 -0.123 RESID 176 (S): N 114.300 114.300 116.324 -2.024 RESID 176 (S): HA 4.320 4.320 4.058 0.262 RESID 176 (S): C 174.930 174.930 176.393 -1.463 RESID 176 (S): CA 59.060 59.060 60.760 -1.700 RESID 176 (S): CB 63.640 63.640 62.993 0.647 RESID 176 (S): H 7.460 7.460 7.766 -0.306 RESID 177 (E): N 121.860 121.860 121.347 0.513 RESID 177 (E): HA 4.170 4.170 3.974 0.196 RESID 177 (E): C 176.340 176.340 177.354 -1.014 RESID 177 (E): CA 56.640 56.640 57.356 -0.716 RESID 177 (E): CB 29.750 29.750 29.524 0.226 RESID 177 (E): H 7.890 7.890 7.733 0.157 RESID 178 (N): N 119.030 119.030 116.700 2.330 RESID 178 (N): HA 4.700 4.700 4.327 0.373 RESID 178 (N): C 174.230 174.230 174.715 -0.485 RESID 178 (N): CA 53.010 53.010 53.870 -0.860 RESID 178 (N): CB 39.080 39.080 37.539 1.541 RESID 178 (N): H 8.110 8.110 7.963 0.147 N HA C CA CB H RESID 90 (K): 0.826 ----- 0.888 ----- ----- -0.377 RESID 91 (R): 0.427 0.188 ----- 0.321 0.893 -0.457 RESID 92 (H): ----- 1.493 1.378 ----- 1.318 ----- RESID 93 (E): -0.598 0.008 0.607 1.449 -0.971 1.001 RESID 94 (A): 0.234 -0.063 0.345 0.449 0.395 0.585 RESID 95 (W): -0.627 -0.347 -0.044 2.711 0.913 0.211 RESID 96 (I): 3.288 0.065 1.671 -0.081 0.182 0.152 RESID 97 (T): 1.787 -0.350 0.680 1.508 -0.382 0.036 RESID 98 (L): 3.560 -0.222 -0.023 0.639 0.119 -0.007 RESID 99 (E): 0.629 -0.263 1.150 0.870 -0.164 0.938 RESID 100 (K): 2.158 -0.281 -0.630 0.475 -0.902 0.302 RESID 101 (A): -2.965 -0.246 2.332 0.899 -0.879 -0.030 RESID 102 (Y): -1.673 0.140 1.052 -0.590 0.610 0.664 RESID 103 (E): 2.204 -0.314 0.796 0.515 -0.133 0.431 RESID 104 (D): -0.219 -0.017 -0.171 -0.334 -1.214 0.347 RESID 105 (A): 2.260 0.145 0.634 0.193 -0.538 0.525 RESID 106 (E): 0.704 0.041 0.175 -0.971 0.767 0.023 RESID 107 (T): 5.548 -0.393 0.614 1.772 -0.344 0.772 RESID 108 (V): 1.224 -0.043 0.742 -1.021 -0.376 0.303 RESID 109 (T): -0.794 0.430 0.763 -1.145 0.971 -0.255 RESID 110 (G): -5.550 ----- -0.942 1.197 ----- 0.135 RESID 111 (V): -3.418 -0.266 0.440 1.018 0.975 -0.448 RESID 112 (I): -2.780 0.121 0.121 -0.496 1.451 1.113 RESID 113 (N): 1.197 0.307 -0.458 -2.296 0.240 0.692 RESID 114 (G): 0.350 ----- -0.601 1.061 ----- 0.110 RESID 115 (K): 0.711 0.154 1.020 1.173 -0.164 0.410 RESID 116 (V): -0.240 0.022 0.467 -0.107 1.389 0.093 RESID 117 (K): 0.905 -0.100 0.894 1.524 -0.256 -0.189 RESID 118 (G): 0.059 ----- 2.096 0.098 ----- 0.837 RESID 119 (G): 3.051 ----- -1.586 3.665 ----- 0.466 RESID 120 (F): 5.750 0.635 -0.458 -0.732 0.748 1.249 RESID 121 (T): -4.857 0.118 -0.025 -1.099 0.185 -0.068 RESID 122 (V): 4.261 0.124 0.155 -0.941 -0.016 0.576 RESID 123 (E): 2.439 -0.542 -0.121 0.643 -0.417 0.796 RESID 124 (L): 0.229 0.017 -0.531 -0.432 0.682 -0.054 RESID 125 (N): 3.064 -0.243 -0.772 -0.189 0.434 0.074 RESID 126 (G): -0.744 ----- -0.496 -0.662 ----- -0.150 RESID 127 (I): -0.776 -0.002 -0.512 -1.403 0.828 0.084 RESID 128 (R): 3.035 -0.868 0.208 1.351 -1.639 -0.241 RESID 129 (A): 2.258 -0.255 -0.122 0.032 2.379 0.782 RESID 130 (F): 1.992 0.155 -1.272 -2.041 -0.123 0.275 RESID 131 (L): 2.499 0.097 ----- -1.906 0.818 0.245 RESID 132 (P): ----- -0.634 1.281 -0.789 ----- ----- RESID 133 (G): -0.016 ----- -0.796 1.099 ----- 0.257 RESID 134 (S): ----- 0.061 0.624 -1.762 -0.330 ----- RESID 135 (L): -1.990 0.032 1.419 -0.982 ----- 0.501 RESID 136 (V): 4.111 -0.669 -2.676 1.944 -2.440 -0.596 RESID 137 (D): -5.399 -0.399 -0.426 -1.832 3.589 0.106 RESID 138 (V): -5.465 -0.103 ----- -1.159 0.071 1.507 RESID 140 (P): ----- 0.009 -0.135 ----- ----- ----- RESID 141 (V): 5.438 -0.605 -0.091 2.009 -2.890 0.428 RESID 142 (R): -1.228 -0.045 -1.291 -2.635 -0.467 -1.193 RESID 143 (D): -3.663 -0.165 0.265 -0.291 -0.427 -0.474 RESID 144 (T): -3.512 -0.361 0.803 0.415 -1.188 -0.613 RESID 145 (L): 3.133 0.063 -0.064 0.813 0.662 -0.146 RESID 146 (H): 2.687 0.059 -1.194 ----- ----- -0.062 RESID 147 (L): -2.663 0.089 1.453 0.220 1.860 0.106 RESID 148 (E): 1.308 -0.650 1.104 2.964 -1.827 0.307 RESID 149 (G): 0.131 ----- -0.064 -0.402 ----- 0.169 RESID 150 (K): -1.011 -0.055 -0.313 -0.253 0.026 -0.327 RESID 151 (E): -3.309 0.165 0.051 0.127 0.680 -0.300 RESID 152 (L): 0.791 -0.066 -0.919 0.202 ----- 0.394 RESID 153 (E): -3.952 0.098 0.174 -0.943 ----- -1.057 RESID 154 (F): -6.253 0.026 1.367 0.631 1.710 0.057 RESID 155 (K): -5.091 0.107 1.182 -1.841 -2.610 -0.582 RESID 156 (V): -2.606 ----- 0.899 0.063 0.658 1.550 RESID 157 (I): -5.183 0.497 1.054 -0.721 0.406 0.793 RESID 158 (K): 3.004 -0.580 -1.744 1.962 1.602 -0.720 RESID 159 (L): 4.512 0.016 -1.979 0.961 ----- 0.039 RESID 160 (D): 4.333 -0.177 -0.950 -0.815 2.135 0.092 RESID 161 (Q): 7.363 -0.935 0.603 0.488 -0.436 1.005 RESID 162 (K): -1.790 -0.267 0.507 0.472 -0.732 0.110 RESID 163 (R): -2.725 -0.295 -0.506 -0.328 ----- -0.499 RESID 164 (N): 2.171 -0.245 -0.076 -0.775 0.801 -0.627 RESID 165 (N): 0.724 0.100 -0.013 -0.105 -0.333 0.600 RESID 166 (V): 10.843 -0.208 0.419 0.737 -0.101 0.155 RESID 167 (V): 10.185 0.181 1.423 1.441 -0.696 0.642 RESID 168 (V): 3.665 0.614 -2.734 -2.329 0.915 0.762 RESID 169 (S): -11.761 -0.304 1.354 -2.527 0.395 -0.214 RESID 170 (R): 8.024 0.370 -0.382 -1.145 ----- -1.090 RESID 171 (R): 2.264 -0.733 -1.667 1.012 1.417 -0.133 RESID 172 (A): -6.689 -0.238 0.271 0.178 1.003 -0.176 RESID 173 (V): -4.323 -0.243 0.857 0.090 0.527 -0.170 RESID 174 (I): 4.713 -0.310 0.723 -0.430 1.399 -0.294 RESID 175 (E): -3.384 -0.073 -1.272 -1.324 0.065 -0.123 RESID 176 (S): -2.024 0.262 -1.463 -1.700 0.647 -0.306 RESID 177 (E): 0.513 0.196 -1.014 -0.716 0.226 0.157 RESID 178 (N): 2.330 0.373 -0.485 -0.860 1.541 0.147 DATA CS_STAT_INFO N RMS: 3.817 ppm Count: 84 Average Difference: -0.353 +/- 3.824 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 94 Average Difference: 0.070 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 86 Average Difference: -0.078 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 85 Average Difference: 0.023 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 72 Average Difference: -0.211 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 84 Average Difference: -0.144 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.024 0.136 RESID 89 (A): C 179.720 179.720 179.186 0.534 RESID 89 (A): CA 54.490 54.490 54.880 -0.390 RESID 89 (A): CB 18.220 18.220 18.170 0.050 RESID 90 (K): N 119.500 119.500 117.008 2.492 RESID 90 (K): C 179.090 179.090 178.775 0.315 RESID 90 (K): H 7.980 7.980 8.383 -0.403 RESID 91 (R): N 120.510 120.510 118.231 2.279 RESID 91 (R): HA 4.150 4.150 4.048 0.102 RESID 91 (R): CA 58.300 58.300 57.135 1.165 RESID 91 (R): CB 30.020 30.020 29.784 0.236 RESID 91 (R): H 8.010 8.010 7.702 0.308 RESID 92 (H): HA 4.120 4.120 2.678 1.442 RESID 92 (H): C 177.360 177.360 175.706 1.654 RESID 92 (H): CB 29.870 29.870 29.672 0.198 RESID 93 (E): N 118.470 118.470 116.348 2.122 RESID 93 (E): HA 3.900 3.900 4.230 -0.330 RESID 93 (E): C 178.740 178.740 178.113 0.627 RESID 93 (E): CA 59.160 59.160 57.996 1.164 RESID 93 (E): CB 28.960 28.960 29.622 -0.662 RESID 93 (E): H 8.190 8.190 7.859 0.331 RESID 94 (A): N 123.080 123.080 122.791 0.289 RESID 94 (A): HA 4.070 4.070 4.226 -0.156 RESID 94 (A): C 180.330 180.330 179.727 0.603 RESID 94 (A): CA 54.940 54.940 54.207 0.733 RESID 94 (A): CB 18.250 18.250 17.862 0.388 RESID 94 (A): H 8.090 8.090 7.362 0.728 RESID 95 (W): N 119.190 119.190 119.559 -0.369 RESID 95 (W): HA 4.040 4.040 4.438 -0.398 RESID 95 (W): C 178.590 178.590 177.841 0.749 RESID 95 (W): CA 61.000 61.000 58.826 2.174 RESID 95 (W): CB 29.160 29.160 27.792 1.368 RESID 95 (W): H 8.060 8.060 7.921 0.139 RESID 96 (I): N 119.570 119.570 119.344 0.226 RESID 96 (I): HA 3.810 3.810 3.669 0.141 RESID 96 (I): C 179.300 179.300 177.863 1.437 RESID 96 (I): CA 64.540 64.540 64.731 -0.191 RESID 96 (I): CB 37.130 37.130 37.542 -0.412 RESID 96 (I): H 7.850 7.850 7.574 0.276 RESID 97 (T): N 117.030 117.030 114.841 2.189 RESID 97 (T): HA 3.830 3.830 4.122 -0.292 RESID 97 (T): C 177.080 177.080 176.314 0.766 RESID 97 (T): CA 66.430 66.430 65.569 0.861 RESID 97 (T): CB 68.450 68.450 68.537 -0.087 RESID 97 (T): H 7.900 7.900 8.068 -0.168 RESID 98 (L): N 123.110 123.110 120.074 3.036 RESID 98 (L): HA 3.930 3.930 3.970 -0.040 RESID 98 (L): C 178.160 178.160 178.058 0.102 RESID 98 (L): CA 57.730 57.730 57.270 0.460 RESID 98 (L): CB 41.540 41.540 40.642 0.898 RESID 98 (L): H 7.830 7.830 7.516 0.314 RESID 99 (E): N 120.520 120.520 120.910 -0.390 RESID 99 (E): HA 3.880 3.880 4.034 -0.154 RESID 99 (E): C 179.010 179.010 179.049 -0.039 RESID 99 (E): CA 59.920 59.920 59.596 0.324 RESID 99 (E): CB 29.350 29.350 29.326 0.024 RESID 99 (E): H 8.560 8.560 8.535 0.025 RESID 100 (K): N 119.950 119.950 119.499 0.451 RESID 100 (K): HA 4.030 4.030 4.117 -0.087 RESID 100 (K): C 177.870 177.870 178.994 -1.124 RESID 100 (K): CA 58.570 58.570 58.515 0.055 RESID 100 (K): CB 31.720 31.720 32.129 -0.409 RESID 100 (K): H 7.800 7.800 7.788 0.012 RESID 101 (A): N 120.690 120.690 123.548 -2.858 RESID 101 (A): HA 4.020 4.020 3.971 0.049 RESID 101 (A): C 180.990 180.990 179.670 1.320 RESID 101 (A): CA 55.120 55.120 54.752 0.368 RESID 101 (A): CB 17.580 17.580 17.888 -0.308 RESID 101 (A): H 7.800 7.800 7.274 0.526 RESID 102 (Y): N 118.440 118.440 116.973 1.467 RESID 102 (Y): HA 4.320 4.320 4.123 0.197 RESID 102 (Y): C 178.590 178.590 178.638 -0.048 RESID 102 (Y): CA 59.810 59.810 60.803 -0.993 RESID 102 (Y): CB 38.690 38.690 37.118 1.572 RESID 102 (Y): H 8.580 8.580 7.428 1.152 RESID 103 (E): N 120.860 120.860 118.874 1.986 RESID 103 (E): HA 3.590 3.590 4.135 -0.545 RESID 103 (E): C 178.100 178.100 177.178 0.922 RESID 103 (E): CA 59.080 59.080 58.969 0.111 RESID 103 (E): CB 29.420 29.420 29.393 0.027 RESID 103 (E): H 8.290 8.290 7.921 0.369 RESID 104 (D): N 116.120 116.120 117.277 -1.157 RESID 104 (D): HA 4.610 4.610 4.717 -0.107 RESID 104 (D): C 174.970 174.970 174.904 0.066 RESID 104 (D): CA 54.120 54.120 54.043 0.077 RESID 104 (D): CB 40.480 40.480 41.169 -0.688 RESID 104 (D): H 8.120 8.120 7.802 0.318 RESID 105 (A): N 123.330 123.330 121.046 2.284 RESID 105 (A): HA 4.150 4.150 4.038 0.112 RESID 105 (A): C 177.130 177.130 176.365 0.765 RESID 105 (A): CA 52.640 52.640 52.833 -0.193 RESID 105 (A): CB 16.300 16.300 17.198 -0.898 RESID 105 (A): H 7.710 7.710 7.856 -0.146 RESID 106 (E): N 118.950 118.950 119.643 -0.693 RESID 106 (E): HA 4.300 4.300 4.417 -0.117 RESID 106 (E): C 176.730 176.730 177.138 -0.408 RESID 106 (E): CA 55.440 55.440 55.693 -0.253 RESID 106 (E): CB 31.760 31.760 30.919 0.841 RESID 106 (E): H 8.440 8.440 8.418 0.022 RESID 107 (T): N 118.780 118.780 111.055 7.725 RESID 107 (T): HA 4.550 4.550 4.743 -0.193 RESID 107 (T): C 174.250 174.250 174.076 0.174 RESID 107 (T): CA 62.360 62.360 60.157 2.203 RESID 107 (T): CB 69.390 69.390 71.247 -1.857 RESID 107 (T): H 8.740 8.740 8.225 0.515 RESID 108 (V): N 120.540 120.540 115.910 4.630 RESID 108 (V): HA 4.630 4.630 4.754 -0.124 RESID 108 (V): C 174.440 174.440 174.334 0.106 RESID 108 (V): CA 59.000 59.000 60.280 -1.280 RESID 108 (V): CB 34.650 34.650 34.183 0.467 RESID 108 (V): H 9.040 9.040 8.223 0.817 RESID 109 (T): N 115.100 115.100 115.475 -0.375 RESID 109 (T): HA 5.380 5.380 4.686 0.694 RESID 109 (T): C 174.580 174.580 172.814 1.766 RESID 109 (T): CA 60.410 60.410 61.692 -1.282 RESID 109 (T): CB 70.610 70.610 70.109 0.501 RESID 109 (T): H 8.170 8.170 8.368 -0.198 RESID 110 (G): N 108.580 108.580 114.151 -5.571 RESID 110 (G): C 170.810 170.810 171.634 -0.824 RESID 110 (G): CA 45.380 45.380 45.597 -0.217 RESID 110 (G): H 8.780 8.780 8.005 0.775 RESID 111 (V): N 116.930 116.930 115.895 1.035 RESID 111 (V): HA 4.780 4.780 5.304 -0.524 RESID 111 (V): C 176.060 176.060 175.553 0.507 RESID 111 (V): CA 59.770 59.770 59.064 0.706 RESID 111 (V): CB 35.750 35.750 34.871 0.879 RESID 111 (V): H 7.810 7.810 8.377 -0.567 RESID 112 (I): N 127.060 127.060 123.883 3.177 RESID 112 (I): HA 4.230 4.230 4.146 0.084 RESID 112 (I): C 176.180 176.180 175.763 0.417 RESID 112 (I): CA 62.220 62.220 62.494 -0.274 RESID 112 (I): CB 37.480 37.480 35.951 1.529 RESID 112 (I): H 9.240 9.240 8.129 1.111 RESID 113 (N): N 127.510 127.510 126.793 0.717 RESID 113 (N): HA 4.940 4.940 4.717 0.223 RESID 113 (N): C 175.020 175.020 175.615 -0.595 RESID 113 (N): CA 52.290 52.290 53.932 -1.642 RESID 113 (N): CB 39.580 39.580 39.621 -0.041 RESID 113 (N): H 9.010 9.010 8.191 0.819 RESID 114 (G): N 107.150 107.150 107.966 -0.816 RESID 114 (G): C 171.360 171.360 172.320 -0.960 RESID 114 (G): CA 45.520 45.520 44.472 1.048 RESID 114 (G): H 7.620 7.620 7.539 0.081 RESID 115 (K): N 121.670 121.670 122.767 -1.097 RESID 115 (K): HA 4.590 4.590 4.429 0.161 RESID 115 (K): C 175.950 175.950 175.049 0.901 RESID 115 (K): CA 55.940 55.940 54.817 1.123 RESID 115 (K): CB 34.040 34.040 33.661 0.379 RESID 115 (K): H 8.550 8.550 8.224 0.326 RESID 116 (V): N 118.750 118.750 119.158 -0.408 RESID 116 (V): HA 4.470 4.470 4.436 0.034 RESID 116 (V): C 175.110 175.110 174.866 0.244 RESID 116 (V): CA 59.030 59.030 59.238 -0.208 RESID 116 (V): CB 35.500 35.500 33.772 1.728 RESID 116 (V): H 8.070 8.070 7.900 0.170 RESID 117 (K): N 122.520 122.520 121.775 0.745 RESID 117 (K): HA 3.930 3.930 4.008 -0.078 RESID 117 (K): C 177.970 177.970 177.073 0.897 RESID 117 (K): CA 58.670 58.670 57.138 1.532 RESID 117 (K): CB 30.940 30.940 31.180 -0.240 RESID 117 (K): H 8.250 8.250 8.452 -0.202 RESID 118 (G): N 113.440 113.440 113.262 0.178 RESID 118 (G): C 175.540 175.540 173.594 1.946 RESID 118 (G): CA 45.200 45.200 45.167 0.033 RESID 118 (G): H 8.820 8.820 7.966 0.854 RESID 119 (G): N 109.130 109.130 106.255 2.875 RESID 119 (G): C 170.530 170.530 172.094 -1.564 RESID 119 (G): CA 46.840 46.840 43.114 3.726 RESID 119 (G): H 7.930 7.930 7.504 0.426 RESID 120 (F): N 123.370 123.370 117.712 5.658 RESID 120 (F): HA 5.270 5.270 4.598 0.672 RESID 120 (F): C 174.260 174.260 174.573 -0.313 RESID 120 (F): CA 56.340 56.340 56.907 -0.567 RESID 120 (F): CB 43.730 43.730 42.824 0.906 RESID 120 (F): H 8.820 8.820 7.638 1.182 RESID 121 (T): N 114.670 114.670 121.122 -6.452 RESID 121 (T): HA 5.000 5.000 4.613 0.387 RESID 121 (T): C 173.780 173.780 173.677 0.103 RESID 121 (T): CA 60.500 60.500 61.317 -0.817 RESID 121 (T): CB 69.910 69.910 69.424 0.486 RESID 121 (T): H 8.670 8.670 8.680 -0.010 RESID 122 (V): N 124.340 124.340 121.140 3.200 RESID 122 (V): HA 4.600 4.600 4.235 0.365 RESID 122 (V): C 174.240 174.240 174.165 0.075 RESID 122 (V): CA 59.300 59.300 59.986 -0.686 RESID 122 (V): CB 35.860 35.860 35.126 0.734 RESID 122 (V): H 8.560 8.560 7.887 0.673 RESID 123 (E): N 126.950 126.950 126.590 0.360 RESID 123 (E): HA 4.610 4.610 4.936 -0.326 RESID 123 (E): C 175.840 175.840 175.874 -0.034 RESID 123 (E): CA 55.160 55.160 54.963 0.197 RESID 123 (E): CB 30.910 30.910 30.431 0.479 RESID 123 (E): H 8.950 8.950 8.329 0.621 RESID 124 (L): N 129.580 129.580 128.498 1.082 RESID 124 (L): HA 4.660 4.660 4.841 -0.181 RESID 124 (L): C 175.350 175.350 176.440 -1.090 RESID 124 (L): CA 53.200 53.200 53.616 -0.416 RESID 124 (L): CB 42.190 42.190 40.657 1.533 RESID 124 (L): H 8.940 8.940 8.856 0.084 RESID 125 (N): N 121.880 121.880 120.370 1.510 RESID 125 (N): HA 4.190 4.190 4.405 -0.215 RESID 125 (N): C 174.690 174.690 175.306 -0.616 RESID 125 (N): CA 53.880 53.880 54.324 -0.444 RESID 125 (N): CB 37.250 37.250 37.429 -0.179 RESID 125 (N): H 8.950 8.950 8.686 0.264 RESID 126 (G): N 103.140 103.140 102.830 0.310 RESID 126 (G): C 173.680 173.680 174.254 -0.574 RESID 126 (G): CA 44.880 44.880 44.846 0.034 RESID 126 (G): H 8.070 8.070 8.493 -0.423 RESID 127 (I): N 122.120 122.120 122.249 -0.129 RESID 127 (I): HA 3.970 3.970 3.933 0.037 RESID 127 (I): C 174.370 174.370 175.522 -1.152 RESID 127 (I): CA 59.530 59.530 60.657 -1.127 RESID 127 (I): CB 38.970 38.970 37.798 1.172 RESID 127 (I): H 7.380 7.380 7.656 -0.276 RESID 128 (R): N 126.630 126.630 125.078 1.552 RESID 128 (R): HA 4.640 4.640 4.786 -0.146 RESID 128 (R): C 174.720 174.720 175.385 -0.665 RESID 128 (R): CA 55.650 55.650 55.322 0.329 RESID 128 (R): CB 31.000 31.000 31.238 -0.238 RESID 128 (R): H 8.170 8.170 8.368 -0.198 RESID 129 (A): N 127.320 127.320 126.093 1.227 RESID 129 (A): HA 4.850 4.850 5.016 -0.166 RESID 129 (A): C 174.970 174.970 175.784 -0.814 RESID 129 (A): CA 49.660 49.660 49.510 0.150 RESID 129 (A): CB 24.390 24.390 21.637 2.753 RESID 129 (A): H 9.240 9.240 8.782 0.458 RESID 130 (F): N 121.060 121.060 118.246 2.814 RESID 130 (F): HA 5.160 5.160 4.736 0.424 RESID 130 (F): C 172.430 172.430 173.249 -0.819 RESID 130 (F): CA 55.000 55.000 57.335 -2.335 RESID 130 (F): CB 42.400 42.400 42.690 -0.290 RESID 130 (F): H 8.660 8.660 8.324 0.336 RESID 131 (L): N 130.250 130.250 127.818 2.432 RESID 131 (L): HA 4.980 4.980 4.824 0.156 RESID 131 (L): CA 49.670 49.670 51.633 -1.963 RESID 131 (L): CB 44.330 44.330 43.411 0.919 RESID 131 (L): H 8.550 8.550 8.376 0.174 RESID 132 (P): HA 4.000 4.000 4.617 -0.617 RESID 132 (P): C 179.380 179.380 178.244 1.136 RESID 132 (P): CA 62.160 62.160 62.928 -0.768 RESID 133 (G): N 111.470 111.470 111.457 0.013 RESID 133 (G): C 175.590 175.590 176.611 -1.021 RESID 133 (G): CA 47.530 47.530 46.617 0.913 RESID 133 (G): H 9.140 9.140 8.868 0.272 RESID 134 (S): HA 4.350 4.350 4.249 0.101 RESID 134 (S): C 175.280 175.280 174.690 0.590 RESID 134 (S): CA 59.210 59.210 60.633 -1.423 RESID 134 (S): CB 62.730 62.730 63.298 -0.568 RESID 135 (L): N 118.770 118.770 119.769 -0.999 RESID 135 (L): HA 4.580 4.580 4.470 0.110 RESID 135 (L): C 177.500 177.500 176.065 1.435 RESID 135 (L): CA 53.770 53.770 54.075 -0.305 RESID 135 (L): H 8.030 8.030 7.450 0.580 RESID 136 (V): N 123.080 123.080 118.547 4.533 RESID 136 (V): HA 3.610 3.610 4.320 -0.710 RESID 136 (V): C 173.150 173.150 175.717 -2.567 RESID 136 (V): CA 65.220 65.220 62.656 2.564 RESID 136 (V): CB 32.020 32.020 33.873 -1.853 RESID 136 (V): H 7.550 7.550 7.733 -0.183 RESID 137 (D): N 117.300 117.300 123.270 -5.970 RESID 137 (D): HA 4.340 4.340 4.838 -0.498 RESID 137 (D): C 174.840 174.840 175.416 -0.576 RESID 137 (D): CA 52.070 52.070 53.984 -1.914 RESID 137 (D): CB 44.460 44.460 41.142 3.318 RESID 137 (D): H 7.940 7.940 7.802 0.138 RESID 138 (V): N 116.750 116.750 119.279 -2.529 RESID 138 (V): HA 4.140 4.140 4.405 -0.265 RESID 138 (V): CA 61.190 61.190 60.774 0.416 RESID 138 (V): CB 33.330 33.330 33.838 -0.508 RESID 138 (V): H 10.000 10.000 8.275 1.725 RESID 140 (P): HA 4.510 4.510 4.513 -0.003 RESID 140 (P): C 175.860 175.860 176.363 -0.503 RESID 141 (V): N 124.910 124.910 121.322 3.588 RESID 141 (V): HA 3.900 3.900 3.929 -0.029 RESID 141 (V): C 175.120 175.120 174.907 0.213 RESID 141 (V): CA 62.720 62.720 64.182 -1.462 RESID 141 (V): CB 31.870 31.870 32.263 -0.393 RESID 141 (V): H 8.110 8.110 8.413 -0.303 RESID 142 (R): N 119.730 119.730 124.616 -4.886 RESID 142 (R): HA 4.620 4.620 4.319 0.301 RESID 142 (R): C 173.520 173.520 174.243 -0.723 RESID 142 (R): CA 53.020 53.020 55.089 -2.069 RESID 142 (R): CB 30.480 30.480 30.952 -0.472 RESID 142 (R): H 7.440 7.440 8.024 -0.584 RESID 143 (D): N 119.780 119.780 122.351 -2.571 RESID 143 (D): HA 4.670 4.670 4.464 0.206 RESID 143 (D): C 175.970 175.970 176.262 -0.292 RESID 143 (D): CA 54.030 54.030 54.739 -0.709 RESID 143 (D): CB 41.730 41.730 40.901 0.829 RESID 143 (D): H 7.880 7.880 8.602 -0.722 RESID 144 (T): N 110.060 110.060 115.952 -5.892 RESID 144 (T): HA 4.110 4.110 4.320 -0.210 RESID 144 (T): C 175.730 175.730 175.140 0.590 RESID 144 (T): CA 61.520 61.520 63.080 -1.560 RESID 144 (T): CB 68.610 68.610 69.226 -0.616 RESID 144 (T): H 8.030 8.030 8.336 -0.306 RESID 145 (L): N 124.820 124.820 123.069 1.751 RESID 145 (L): HA 4.700 4.700 4.474 0.226 RESID 145 (L): C 178.010 178.010 177.665 0.345 RESID 145 (L): CA 57.350 57.350 56.063 1.287 RESID 145 (L): CB 42.100 42.100 40.642 1.458 RESID 145 (L): H 8.050 8.050 8.040 0.010 RESID 146 (H): N 116.310 116.310 116.484 -0.174 RESID 146 (H): HA 4.540 4.540 4.390 0.150 RESID 146 (H): C 175.000 175.000 174.833 0.167 RESID 146 (H): H 8.120 8.120 7.949 0.171 RESID 147 (L): N 120.320 120.320 116.129 4.191 RESID 147 (L): HA 4.070 4.070 4.430 -0.360 RESID 147 (L): C 176.810 176.810 176.029 0.781 RESID 147 (L): CA 54.710 54.710 53.363 1.347 RESID 147 (L): CB 41.960 41.960 41.571 0.389 RESID 147 (L): H 7.620 7.620 7.292 0.328 RESID 148 (E): N 118.950 118.950 119.701 -0.751 RESID 148 (E): HA 3.780 3.780 4.547 -0.767 RESID 148 (E): C 177.480 177.480 177.114 0.366 RESID 148 (E): CA 58.430 58.430 55.129 3.301 RESID 148 (E): CB 29.680 29.680 31.429 -1.749 RESID 148 (E): H 7.760 7.760 7.375 0.385 RESID 149 (G): N 111.070 111.070 113.778 -2.708 RESID 149 (G): C 173.820 173.820 174.113 -0.293 RESID 149 (G): CA 45.530 45.530 45.944 -0.414 RESID 149 (G): H 8.630 8.630 8.414 0.216 RESID 150 (K): N 119.380 119.380 120.256 -0.876 RESID 150 (K): HA 4.330 4.330 4.184 0.146 RESID 150 (K): C 175.110 175.110 175.452 -0.342 RESID 150 (K): CA 55.170 55.170 56.490 -1.320 RESID 150 (K): CB 33.550 33.550 33.403 0.147 RESID 150 (K): H 7.520 7.520 7.956 -0.436 RESID 151 (E): N 122.850 122.850 124.572 -1.722 RESID 151 (E): HA 4.470 4.470 4.452 0.018 RESID 151 (E): C 175.510 175.510 175.170 0.340 RESID 151 (E): CA 56.340 56.340 55.551 0.789 RESID 151 (E): CB 30.010 30.010 29.107 0.903 RESID 151 (E): H 8.410 8.410 8.482 -0.072 RESID 152 (L): N 127.520 127.520 125.494 2.026 RESID 152 (L): HA 4.540 4.540 4.517 0.023 RESID 152 (L): C 173.750 173.750 175.236 -1.486 RESID 152 (L): CA 52.820 52.820 53.141 -0.321 RESID 152 (L): H 8.850 8.850 7.963 0.887 RESID 153 (E): N 116.500 116.500 121.181 -4.681 RESID 153 (E): HA 4.580 4.580 4.409 0.171 RESID 153 (E): C 175.120 175.120 174.585 0.535 RESID 153 (E): CA 55.160 55.160 55.592 -0.432 RESID 153 (E): H 7.110 7.110 8.410 -1.300 RESID 154 (F): N 115.150 115.150 122.465 -7.315 RESID 154 (F): HA 4.860 4.860 4.884 -0.024 RESID 154 (F): C 175.630 175.630 174.443 1.187 RESID 154 (F): CA 57.190 57.190 56.615 0.575 RESID 154 (F): CB 44.250 44.250 42.147 2.103 RESID 154 (F): H 8.910 8.910 8.522 0.388 RESID 155 (K): N 114.560 114.560 117.679 -3.119 RESID 155 (K): HA 4.710 4.710 4.657 0.053 RESID 155 (K): C 176.500 176.500 175.058 1.442 RESID 155 (K): CA 53.600 53.600 55.336 -1.736 RESID 155 (K): CB 33.960 33.960 35.290 -1.330 RESID 155 (K): H 8.100 8.100 8.391 -0.291 RESID 156 (V): N 124.530 124.530 122.295 2.235 RESID 156 (V): C 175.630 175.630 175.874 -0.244 RESID 156 (V): CA 62.690 62.690 62.331 0.358 RESID 156 (V): CB 31.600 31.600 31.305 0.295 RESID 156 (V): H 9.920 9.920 8.216 1.704 RESID 157 (I): N 119.590 119.590 127.727 -8.137 RESID 157 (I): HA 4.720 4.720 4.057 0.663 RESID 157 (I): C 176.190 176.190 175.240 0.950 RESID 157 (I): CA 61.050 61.050 62.133 -1.083 RESID 157 (I): CB 39.170 39.170 38.657 0.513 RESID 157 (I): H 8.530 8.530 8.302 0.228 RESID 158 (K): N 122.460 122.460 119.624 2.836 RESID 158 (K): HA 4.200 4.200 4.416 -0.216 RESID 158 (K): C 173.000 173.000 174.101 -1.101 RESID 158 (K): CA 56.800 56.800 56.165 0.635 RESID 158 (K): CB 35.640 35.640 34.100 1.540 RESID 158 (K): H 7.600 7.600 7.772 -0.172 RESID 159 (L): N 125.430 125.430 124.187 1.243 RESID 159 (L): HA 4.620 4.620 4.807 -0.187 RESID 159 (L): C 174.390 174.390 175.861 -1.471 RESID 159 (L): CA 54.510 54.510 53.703 0.806 RESID 159 (L): H 7.950 7.950 8.219 -0.269 RESID 160 (D): N 124.740 124.740 123.226 1.514 RESID 160 (D): HA 4.670 4.670 4.640 0.030 RESID 160 (D): C 176.020 176.020 176.839 -0.819 RESID 160 (D): CA 52.620 52.620 53.889 -1.269 RESID 160 (D): CB 42.050 42.050 43.092 -1.042 RESID 160 (D): H 8.760 8.760 8.191 0.569 RESID 161 (Q): N 126.490 126.490 124.467 2.023 RESID 161 (Q): HA 3.120 3.120 4.149 -1.029 RESID 161 (Q): C 178.280 178.280 177.232 1.048 RESID 161 (Q): CA 58.770 58.770 57.854 0.916 RESID 161 (Q): CB 27.840 27.840 28.514 -0.674 RESID 161 (Q): H 9.110 9.110 8.707 0.403 RESID 162 (K): N 119.150 119.150 120.319 -1.169 RESID 162 (K): HA 3.800 3.800 4.084 -0.284 RESID 162 (K): C 177.900 177.900 177.701 0.199 RESID 162 (K): CA 58.700 58.700 58.440 0.260 RESID 162 (K): CB 31.390 31.390 32.556 -1.166 RESID 162 (K): H 8.070 8.070 7.981 0.089 RESID 163 (R): N 114.850 114.850 115.722 -0.872 RESID 163 (R): HA 4.150 4.150 4.352 -0.202 RESID 163 (R): C 174.750 174.750 175.840 -1.090 RESID 163 (R): CA 54.800 54.800 55.419 -0.619 RESID 163 (R): H 7.010 7.010 7.644 -0.634 RESID 164 (N): N 117.810 117.810 117.682 0.128 RESID 164 (N): HA 4.130 4.130 4.327 -0.197 RESID 164 (N): C 173.880 173.880 173.548 0.332 RESID 164 (N): CA 53.960 53.960 54.302 -0.342 RESID 164 (N): CB 37.530 37.530 37.210 0.320 RESID 164 (N): H 7.750 7.750 8.078 -0.328 RESID 165 (N): N 116.170 116.170 114.749 1.421 RESID 165 (N): HA 5.060 5.060 5.031 0.029 RESID 165 (N): C 172.990 172.990 172.992 -0.002 RESID 165 (N): CA 52.440 52.440 52.261 0.179 RESID 165 (N): CB 41.820 41.820 41.922 -0.102 RESID 165 (N): H 8.020 8.020 7.723 0.297 RESID 166 (V): N 124.790 124.790 115.682 9.108 RESID 166 (V): HA 4.500 4.500 4.336 0.164 RESID 166 (V): C 174.190 174.190 174.638 -0.448 RESID 166 (V): CA 61.030 61.030 59.948 1.082 RESID 166 (V): CB 34.620 34.620 32.306 2.314 RESID 166 (V): H 8.380 8.380 8.167 0.213 RESID 167 (V): N 128.000 128.000 118.812 9.188 RESID 167 (V): HA 5.250 5.250 4.982 0.268 RESID 167 (V): C 176.000 176.000 174.470 1.530 RESID 167 (V): CA 60.610 60.610 59.940 0.670 RESID 167 (V): CB 33.900 33.900 35.050 -1.150 RESID 167 (V): H 8.710 8.710 7.847 0.863 RESID 168 (V): N 118.360 118.360 115.417 2.943 RESID 168 (V): HA 5.240 5.240 4.908 0.332 RESID 168 (V): C 172.800 172.800 175.252 -2.452 RESID 168 (V): CA 57.860 57.860 59.191 -1.331 RESID 168 (V): CB 35.350 35.350 34.226 1.124 RESID 168 (V): H 8.560 8.560 7.915 0.645 RESID 169 (S): N 106.720 106.720 117.076 -10.356 RESID 169 (S): HA 4.480 4.480 4.883 -0.403 RESID 169 (S): C 175.950 175.950 175.414 0.536 RESID 169 (S): CA 55.550 55.550 56.552 -1.002 RESID 169 (S): CB 64.980 64.980 65.881 -0.901 RESID 169 (S): H 8.600 8.600 8.502 0.098 RESID 170 (R): N 129.620 129.620 121.645 7.975 RESID 170 (R): HA 4.710 4.710 4.315 0.395 RESID 170 (R): C 177.870 177.870 176.694 1.176 RESID 170 (R): CA 57.150 57.150 57.612 -0.462 RESID 170 (R): H 7.610 7.610 8.848 -1.238 RESID 171 (R): N 122.230 122.230 120.039 2.191 RESID 171 (R): HA 3.470 3.470 4.243 -0.773 RESID 171 (R): C 175.760 175.760 177.637 -1.877 RESID 171 (R): CA 59.430 59.430 58.419 1.011 RESID 171 (R): CB 30.410 30.410 30.250 0.160 RESID 171 (R): H 8.260 8.260 8.072 0.188 RESID 172 (A): N 116.490 116.490 121.385 -4.895 RESID 172 (A): HA 4.050 4.050 4.351 -0.301 RESID 172 (A): C 179.480 179.480 179.382 0.098 RESID 172 (A): CA 54.010 54.010 53.316 0.695 RESID 172 (A): CB 18.890 18.890 18.282 0.608 RESID 172 (A): H 7.760 7.760 8.104 -0.344 RESID 173 (V): N 116.440 116.440 120.382 -3.942 RESID 173 (V): HA 3.470 3.470 3.651 -0.181 RESID 173 (V): C 177.680 177.680 177.204 0.476 RESID 173 (V): CA 65.080 65.080 65.355 -0.275 RESID 173 (V): CB 31.880 31.880 31.918 -0.038 RESID 173 (V): H 7.210 7.210 7.656 -0.446 RESID 174 (I): N 119.790 119.790 115.986 3.804 RESID 174 (I): HA 3.680 3.680 3.621 0.059 RESID 174 (I): C 178.310 178.310 177.341 0.969 RESID 174 (I): CA 63.770 63.770 64.045 -0.275 RESID 174 (I): CB 38.450 38.450 36.902 1.548 RESID 174 (I): H 7.160 7.160 7.320 -0.160 RESID 175 (E): N 117.810 117.810 120.984 -3.174 RESID 175 (E): HA 4.030 4.030 3.943 0.087 RESID 175 (E): C 177.170 177.170 178.591 -1.421 RESID 175 (E): CA 57.190 57.190 59.097 -1.907 RESID 175 (E): CB 29.640 29.640 29.318 0.322 RESID 175 (E): H 8.250 8.250 8.284 -0.034 RESID 176 (S): N 114.300 114.300 114.439 -0.139 RESID 176 (S): HA 4.320 4.320 4.040 0.280 RESID 176 (S): C 174.930 174.930 176.261 -1.331 RESID 176 (S): CA 59.060 59.060 61.364 -2.304 RESID 176 (S): CB 63.640 63.640 63.024 0.616 RESID 176 (S): H 7.460 7.460 7.886 -0.426 RESID 177 (E): N 121.860 121.860 121.581 0.279 RESID 177 (E): HA 4.170 4.170 4.044 0.126 RESID 177 (E): C 176.340 176.340 178.561 -2.221 RESID 177 (E): CA 56.640 56.640 58.588 -1.948 RESID 177 (E): CB 29.750 29.750 29.625 0.125 RESID 177 (E): H 7.890 7.890 7.467 0.423 RESID 178 (N): N 119.030 119.030 118.653 0.377 RESID 178 (N): HA 4.700 4.700 4.700 0.000 RESID 178 (N): C 174.230 174.230 173.978 0.252 RESID 178 (N): CA 53.010 53.010 53.217 -0.207 RESID 178 (N): CB 39.080 39.080 37.892 1.188 RESID 178 (N): H 8.110 8.110 7.813 0.297 N HA C CA CB H RESID 90 (K): 2.492 ----- 0.315 ----- ----- -0.403 RESID 91 (R): 2.279 0.102 ----- 1.165 0.236 0.308 RESID 92 (H): ----- 1.442 1.654 ----- 0.198 ----- RESID 93 (E): 2.122 -0.330 0.627 1.164 -0.662 0.331 RESID 94 (A): 0.289 -0.156 0.603 0.733 0.388 0.728 RESID 95 (W): -0.369 -0.398 0.749 2.174 1.368 0.139 RESID 96 (I): 0.226 0.141 1.437 -0.191 -0.412 0.276 RESID 97 (T): 2.189 -0.292 0.766 0.861 -0.087 -0.168 RESID 98 (L): 3.036 -0.040 0.102 0.460 0.898 0.314 RESID 99 (E): -0.390 -0.154 -0.039 0.324 0.024 0.025 RESID 100 (K): 0.451 -0.087 -1.124 0.055 -0.409 0.012 RESID 101 (A): -2.858 0.049 1.320 0.368 -0.308 0.526 RESID 102 (Y): 1.467 0.197 -0.048 -0.993 1.572 1.152 RESID 103 (E): 1.986 -0.545 0.922 0.111 0.027 0.369 RESID 104 (D): -1.157 -0.107 0.066 0.077 -0.688 0.318 RESID 105 (A): 2.284 0.112 0.765 -0.193 -0.898 -0.146 RESID 106 (E): -0.693 -0.117 -0.408 -0.253 0.841 0.022 RESID 107 (T): 7.725 -0.193 0.174 2.203 -1.857 0.515 RESID 108 (V): 4.630 -0.124 0.106 -1.280 0.467 0.817 RESID 109 (T): -0.375 0.694 1.766 -1.282 0.501 -0.198 RESID 110 (G): -5.571 ----- -0.824 -0.217 ----- 0.775 RESID 111 (V): 1.035 -0.524 0.507 0.706 0.879 -0.567 RESID 112 (I): 3.177 0.084 0.417 -0.274 1.529 1.111 RESID 113 (N): 0.717 0.223 -0.595 -1.642 -0.041 0.819 RESID 114 (G): -0.816 ----- -0.960 1.048 ----- 0.081 RESID 115 (K): -1.097 0.161 0.901 1.123 0.379 0.326 RESID 116 (V): -0.408 0.034 0.244 -0.208 1.728 0.170 RESID 117 (K): 0.745 -0.078 0.897 1.532 -0.240 -0.202 RESID 118 (G): 0.178 ----- 1.946 0.033 ----- 0.854 RESID 119 (G): 2.875 ----- -1.564 3.726 ----- 0.426 RESID 120 (F): 5.658 0.672 -0.313 -0.567 0.906 1.182 RESID 121 (T): -6.452 0.387 0.103 -0.817 0.486 -0.010 RESID 122 (V): 3.200 0.365 0.075 -0.686 0.734 0.673 RESID 123 (E): 0.360 -0.326 -0.034 0.197 0.479 0.621 RESID 124 (L): 1.082 -0.181 -1.090 -0.416 1.533 0.084 RESID 125 (N): 1.510 -0.215 -0.616 -0.444 -0.179 0.264 RESID 126 (G): 0.310 ----- -0.574 0.034 ----- -0.423 RESID 127 (I): -0.129 0.037 -1.152 -1.127 1.172 -0.276 RESID 128 (R): 1.552 -0.146 -0.665 0.329 -0.238 -0.198 RESID 129 (A): 1.227 -0.166 -0.814 0.150 2.753 0.458 RESID 130 (F): 2.814 0.424 -0.819 -2.335 -0.290 0.336 RESID 131 (L): 2.432 0.156 ----- -1.963 0.919 0.174 RESID 132 (P): ----- -0.617 1.136 -0.768 ----- ----- RESID 133 (G): 0.013 ----- -1.021 0.913 ----- 0.272 RESID 134 (S): ----- 0.101 0.590 -1.423 -0.568 ----- RESID 135 (L): -0.999 0.110 1.435 -0.305 ----- 0.580 RESID 136 (V): 4.533 -0.710 -2.567 2.564 -1.853 -0.183 RESID 137 (D): -5.970 -0.498 -0.576 -1.914 3.318 0.138 RESID 138 (V): -2.529 -0.265 ----- 0.416 -0.508 1.725 RESID 140 (P): ----- -0.003 -0.503 ----- ----- ----- RESID 141 (V): 3.588 -0.029 0.213 -1.462 -0.393 -0.303 RESID 142 (R): -4.886 0.301 -0.723 -2.069 -0.472 -0.584 RESID 143 (D): -2.571 0.206 -0.292 -0.709 0.829 -0.722 RESID 144 (T): -5.892 -0.210 0.590 -1.560 -0.616 -0.306 RESID 145 (L): 1.751 0.226 0.345 1.287 1.458 0.010 RESID 146 (H): -0.174 0.150 0.167 ----- ----- 0.171 RESID 147 (L): 4.191 -0.360 0.781 1.347 0.389 0.328 RESID 148 (E): -0.751 -0.767 0.366 3.301 -1.749 0.385 RESID 149 (G): -2.708 ----- -0.293 -0.414 ----- 0.216 RESID 150 (K): -0.876 0.146 -0.342 -1.320 0.147 -0.436 RESID 151 (E): -1.722 0.018 0.340 0.789 0.903 -0.072 RESID 152 (L): 2.026 0.023 -1.486 -0.321 ----- 0.887 RESID 153 (E): -4.681 0.171 0.535 -0.432 ----- -1.300 RESID 154 (F): -7.315 -0.024 1.187 0.575 2.103 0.388 RESID 155 (K): -3.119 0.053 1.442 -1.736 -1.330 -0.291 RESID 156 (V): 2.235 ----- -0.244 0.358 0.295 1.704 RESID 157 (I): -8.137 0.663 0.950 -1.083 0.513 0.228 RESID 158 (K): 2.836 -0.216 -1.101 0.635 1.540 -0.172 RESID 159 (L): 1.243 -0.187 -1.471 0.806 ----- -0.269 RESID 160 (D): 1.514 0.030 -0.819 -1.269 -1.042 0.569 RESID 161 (Q): 2.023 -1.029 1.048 0.916 -0.674 0.403 RESID 162 (K): -1.169 -0.284 0.199 0.260 -1.166 0.089 RESID 163 (R): -0.872 -0.202 -1.090 -0.619 ----- -0.634 RESID 164 (N): 0.128 -0.197 0.332 -0.342 0.320 -0.328 RESID 165 (N): 1.421 0.029 -0.002 0.179 -0.102 0.297 RESID 166 (V): 9.108 0.164 -0.448 1.082 2.314 0.213 RESID 167 (V): 9.188 0.268 1.530 0.670 -1.150 0.863 RESID 168 (V): 2.943 0.332 -2.452 -1.331 1.124 0.645 RESID 169 (S): -10.356 -0.403 0.536 -1.002 -0.901 0.098 RESID 170 (R): 7.975 0.395 1.176 -0.462 ----- -1.238 RESID 171 (R): 2.191 -0.773 -1.877 1.011 0.160 0.188 RESID 172 (A): -4.895 -0.301 0.098 0.695 0.608 -0.344 RESID 173 (V): -3.942 -0.181 0.476 -0.275 -0.038 -0.446 RESID 174 (I): 3.804 0.059 0.969 -0.275 1.548 -0.160 RESID 175 (E): -3.174 0.087 -1.421 -1.907 0.322 -0.034 RESID 176 (S): -0.139 0.280 -1.331 -2.304 0.616 -0.426 RESID 177 (E): 0.279 0.126 -2.221 -1.948 0.125 0.423 RESID 178 (N): 0.377 0.000 0.252 -0.207 1.188 0.297 DATA CS_STAT_INFO N RMS: 3.557 ppm Count: 84 Average Difference: -0.312 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 94 Average Difference: 0.027 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 86 Average Difference: 0.003 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 85 Average Difference: 0.075 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 72 Average Difference: -0.292 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 84 Average Difference: -0.172 +/- 0.535 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.187 -0.027 RESID 89 (A): C 179.720 179.720 178.420 1.300 RESID 89 (A): CA 54.490 54.490 53.932 0.558 RESID 89 (A): CB 18.220 18.220 18.681 -0.461 RESID 90 (K): N 119.500 119.500 118.544 0.956 RESID 90 (K): C 179.090 179.090 178.931 0.159 RESID 90 (K): H 7.980 7.980 8.445 -0.465 RESID 91 (R): N 120.510 120.510 117.988 2.522 RESID 91 (R): HA 4.150 4.150 3.973 0.177 RESID 91 (R): CA 58.300 58.300 57.918 0.382 RESID 91 (R): CB 30.020 30.020 29.442 0.578 RESID 91 (R): H 8.010 8.010 7.735 0.275 RESID 92 (H): HA 4.120 4.120 2.621 1.499 RESID 92 (H): C 177.360 177.360 176.035 1.325 RESID 92 (H): CB 29.870 29.870 28.807 1.063 RESID 93 (E): N 118.470 118.470 118.542 -0.072 RESID 93 (E): HA 3.900 3.900 3.833 0.067 RESID 93 (E): C 178.740 178.740 177.976 0.764 RESID 93 (E): CA 59.160 59.160 57.726 1.434 RESID 93 (E): CB 28.960 28.960 30.083 -1.123 RESID 93 (E): H 8.190 8.190 7.249 0.941 RESID 94 (A): N 123.080 123.080 122.822 0.258 RESID 94 (A): HA 4.070 4.070 4.150 -0.080 RESID 94 (A): C 180.330 180.330 180.085 0.245 RESID 94 (A): CA 54.940 54.940 54.531 0.409 RESID 94 (A): CB 18.250 18.250 17.921 0.330 RESID 94 (A): H 8.090 8.090 7.518 0.572 RESID 95 (W): N 119.190 119.190 119.641 -0.451 RESID 95 (W): HA 4.040 4.040 4.474 -0.434 RESID 95 (W): C 178.590 178.590 177.936 0.654 RESID 95 (W): CA 61.000 61.000 58.821 2.179 RESID 95 (W): CB 29.160 29.160 27.881 1.279 RESID 95 (W): H 8.060 8.060 7.888 0.172 RESID 96 (I): N 119.570 119.570 118.979 0.591 RESID 96 (I): HA 3.810 3.810 3.801 0.009 RESID 96 (I): C 179.300 179.300 177.949 1.351 RESID 96 (I): CA 64.540 64.540 64.629 -0.089 RESID 96 (I): CB 37.130 37.130 37.714 -0.584 RESID 96 (I): H 7.850 7.850 7.768 0.082 RESID 97 (T): N 117.030 117.030 113.979 3.051 RESID 97 (T): HA 3.830 3.830 4.209 -0.379 RESID 97 (T): C 177.080 177.080 176.694 0.386 RESID 97 (T): CA 66.430 66.430 65.311 1.119 RESID 97 (T): CB 68.450 68.450 69.032 -0.582 RESID 97 (T): H 7.900 7.900 8.005 -0.105 RESID 98 (L): N 123.110 123.110 120.754 2.356 RESID 98 (L): HA 3.930 3.930 4.082 -0.152 RESID 98 (L): C 178.160 178.160 178.269 -0.109 RESID 98 (L): CA 57.730 57.730 57.583 0.147 RESID 98 (L): CB 41.540 41.540 40.896 0.644 RESID 98 (L): H 7.830 7.830 7.573 0.257 RESID 99 (E): N 120.520 120.520 119.701 0.819 RESID 99 (E): HA 3.880 3.880 4.326 -0.446 RESID 99 (E): C 179.010 179.010 178.579 0.431 RESID 99 (E): CA 59.920 59.920 59.039 0.881 RESID 99 (E): CB 29.350 29.350 29.581 -0.230 RESID 99 (E): H 8.560 8.560 8.602 -0.042 RESID 100 (K): N 119.950 119.950 118.785 1.165 RESID 100 (K): HA 4.030 4.030 4.196 -0.166 RESID 100 (K): C 177.870 177.870 177.932 -0.062 RESID 100 (K): CA 58.570 58.570 58.395 0.175 RESID 100 (K): CB 31.720 31.720 32.413 -0.693 RESID 100 (K): H 7.800 7.800 7.794 0.006 RESID 101 (A): N 120.690 120.690 121.528 -0.838 RESID 101 (A): HA 4.020 4.020 4.056 -0.036 RESID 101 (A): C 180.990 180.990 179.741 1.249 RESID 101 (A): CA 55.120 55.120 54.382 0.738 RESID 101 (A): CB 17.580 17.580 18.261 -0.681 RESID 101 (A): H 7.800 7.800 7.147 0.653 RESID 102 (Y): N 118.440 118.440 117.066 1.374 RESID 102 (Y): HA 4.320 4.320 4.226 0.094 RESID 102 (Y): C 178.590 178.590 178.228 0.362 RESID 102 (Y): CA 59.810 59.810 60.319 -0.509 RESID 102 (Y): CB 38.690 38.690 37.343 1.347 RESID 102 (Y): H 8.580 8.580 7.447 1.133 RESID 103 (E): N 120.860 120.860 119.367 1.493 RESID 103 (E): HA 3.590 3.590 4.088 -0.498 RESID 103 (E): C 178.100 178.100 176.839 1.261 RESID 103 (E): CA 59.080 59.080 58.888 0.192 RESID 103 (E): CB 29.420 29.420 29.151 0.269 RESID 103 (E): H 8.290 8.290 7.928 0.362 RESID 104 (D): N 116.120 116.120 117.690 -1.570 RESID 104 (D): HA 4.610 4.610 4.665 -0.055 RESID 104 (D): C 174.970 174.970 174.922 0.048 RESID 104 (D): CA 54.120 54.120 53.158 0.962 RESID 104 (D): CB 40.480 40.480 40.723 -0.243 RESID 104 (D): H 8.120 8.120 7.455 0.665 RESID 105 (A): N 123.330 123.330 119.952 3.378 RESID 105 (A): HA 4.150 4.150 4.008 0.142 RESID 105 (A): C 177.130 177.130 175.888 1.242 RESID 105 (A): CA 52.640 52.640 53.000 -0.360 RESID 105 (A): CB 16.300 16.300 16.723 -0.423 RESID 105 (A): H 7.710 7.710 7.853 -0.143 RESID 106 (E): N 118.950 118.950 119.661 -0.711 RESID 106 (E): HA 4.300 4.300 4.428 -0.128 RESID 106 (E): C 176.730 176.730 175.821 0.909 RESID 106 (E): CA 55.440 55.440 55.412 0.028 RESID 106 (E): CB 31.760 31.760 31.754 0.006 RESID 106 (E): H 8.440 8.440 8.157 0.283 RESID 107 (T): N 118.780 118.780 116.127 2.653 RESID 107 (T): HA 4.550 4.550 4.491 0.059 RESID 107 (T): C 174.250 174.250 173.781 0.469 RESID 107 (T): CA 62.360 62.360 61.339 1.021 RESID 107 (T): CB 69.390 69.390 69.814 -0.424 RESID 107 (T): H 8.740 8.740 8.336 0.404 RESID 108 (V): N 120.540 120.540 121.591 -1.051 RESID 108 (V): HA 4.630 4.630 4.826 -0.196 RESID 108 (V): C 174.440 174.440 174.219 0.221 RESID 108 (V): CA 59.000 59.000 59.192 -0.192 RESID 108 (V): CB 34.650 34.650 34.516 0.135 RESID 108 (V): H 9.040 9.040 8.383 0.657 RESID 109 (T): N 115.100 115.100 114.267 0.833 RESID 109 (T): HA 5.380 5.380 4.215 1.165 RESID 109 (T): C 174.580 174.580 172.886 1.694 RESID 109 (T): CA 60.410 60.410 61.761 -1.351 RESID 109 (T): CB 70.610 70.610 69.595 1.015 RESID 109 (T): H 8.170 8.170 8.157 0.013 RESID 110 (G): N 108.580 108.580 113.754 -5.174 RESID 110 (G): C 170.810 170.810 171.873 -1.063 RESID 110 (G): CA 45.380 45.380 44.807 0.573 RESID 110 (G): H 8.780 8.780 7.558 1.222 RESID 111 (V): N 116.930 116.930 121.388 -4.458 RESID 111 (V): HA 4.780 4.780 4.555 0.225 RESID 111 (V): C 176.060 176.060 175.769 0.291 RESID 111 (V): CA 59.770 59.770 60.840 -1.070 RESID 111 (V): CB 35.750 35.750 34.398 1.352 RESID 111 (V): H 7.810 7.810 8.371 -0.561 RESID 112 (I): N 127.060 127.060 129.990 -2.930 RESID 112 (I): HA 4.230 4.230 4.235 -0.005 RESID 112 (I): C 176.180 176.180 175.525 0.655 RESID 112 (I): CA 62.220 62.220 62.590 -0.370 RESID 112 (I): CB 37.480 37.480 36.502 0.978 RESID 112 (I): H 9.240 9.240 7.946 1.294 RESID 113 (N): N 127.510 127.510 125.782 1.728 RESID 113 (N): HA 4.940 4.940 4.789 0.151 RESID 113 (N): C 175.020 175.020 175.355 -0.335 RESID 113 (N): CA 52.290 52.290 53.885 -1.595 RESID 113 (N): CB 39.580 39.580 39.533 0.047 RESID 113 (N): H 9.010 9.010 8.423 0.587 RESID 114 (G): N 107.150 107.150 107.784 -0.634 RESID 114 (G): C 171.360 171.360 172.029 -0.669 RESID 114 (G): CA 45.520 45.520 44.556 0.964 RESID 114 (G): H 7.620 7.620 7.535 0.085 RESID 115 (K): N 121.670 121.670 121.839 -0.169 RESID 115 (K): HA 4.590 4.590 4.394 0.196 RESID 115 (K): C 175.950 175.950 175.032 0.918 RESID 115 (K): CA 55.940 55.940 54.799 1.141 RESID 115 (K): CB 34.040 34.040 34.172 -0.132 RESID 115 (K): H 8.550 8.550 8.170 0.380 RESID 116 (V): N 118.750 118.750 118.267 0.483 RESID 116 (V): HA 4.470 4.470 4.479 -0.009 RESID 116 (V): C 175.110 175.110 174.958 0.152 RESID 116 (V): CA 59.030 59.030 59.124 -0.094 RESID 116 (V): CB 35.500 35.500 34.288 1.212 RESID 116 (V): H 8.070 8.070 7.908 0.162 RESID 117 (K): N 122.520 122.520 121.914 0.606 RESID 117 (K): HA 3.930 3.930 4.048 -0.118 RESID 117 (K): C 177.970 177.970 177.014 0.956 RESID 117 (K): CA 58.670 58.670 57.156 1.514 RESID 117 (K): CB 30.940 30.940 31.100 -0.160 RESID 117 (K): H 8.250 8.250 8.507 -0.257 RESID 118 (G): N 113.440 113.440 112.192 1.248 RESID 118 (G): C 175.540 175.540 173.324 2.216 RESID 118 (G): CA 45.200 45.200 45.127 0.073 RESID 118 (G): H 8.820 8.820 8.018 0.802 RESID 119 (G): N 109.130 109.130 106.047 3.083 RESID 119 (G): C 170.530 170.530 172.153 -1.623 RESID 119 (G): CA 46.840 46.840 43.312 3.528 RESID 119 (G): H 7.930 7.930 7.486 0.444 RESID 120 (F): N 123.370 123.370 117.242 6.128 RESID 120 (F): HA 5.270 5.270 4.559 0.711 RESID 120 (F): C 174.260 174.260 174.332 -0.072 RESID 120 (F): CA 56.340 56.340 57.070 -0.730 RESID 120 (F): CB 43.730 43.730 43.017 0.713 RESID 120 (F): H 8.820 8.820 7.540 1.280 RESID 121 (T): N 114.670 114.670 121.540 -6.870 RESID 121 (T): HA 5.000 5.000 4.934 0.066 RESID 121 (T): C 173.780 173.780 173.974 -0.194 RESID 121 (T): CA 60.500 60.500 61.977 -1.477 RESID 121 (T): CB 69.910 69.910 69.639 0.271 RESID 121 (T): H 8.670 8.670 8.739 -0.069 RESID 122 (V): N 124.340 124.340 121.821 2.519 RESID 122 (V): HA 4.600 4.600 4.367 0.234 RESID 122 (V): C 174.240 174.240 174.328 -0.088 RESID 122 (V): CA 59.300 59.300 60.587 -1.287 RESID 122 (V): CB 35.860 35.860 36.304 -0.444 RESID 122 (V): H 8.560 8.560 8.132 0.428 RESID 123 (E): N 126.950 126.950 125.270 1.680 RESID 123 (E): HA 4.610 4.610 5.072 -0.462 RESID 123 (E): C 175.840 175.840 176.223 -0.383 RESID 123 (E): CA 55.160 55.160 54.867 0.293 RESID 123 (E): CB 30.910 30.910 30.824 0.086 RESID 123 (E): H 8.950 8.950 8.257 0.693 RESID 124 (L): N 129.580 129.580 129.293 0.287 RESID 124 (L): HA 4.660 4.660 4.612 0.048 RESID 124 (L): C 175.350 175.350 176.206 -0.856 RESID 124 (L): CA 53.200 53.200 53.652 -0.452 RESID 124 (L): CB 42.190 42.190 41.166 1.024 RESID 124 (L): H 8.940 8.940 8.994 -0.054 RESID 125 (N): N 121.880 121.880 119.028 2.852 RESID 125 (N): HA 4.190 4.190 4.453 -0.263 RESID 125 (N): C 174.690 174.690 175.290 -0.600 RESID 125 (N): CA 53.880 53.880 53.994 -0.114 RESID 125 (N): CB 37.250 37.250 37.264 -0.014 RESID 125 (N): H 8.950 8.950 8.641 0.309 RESID 126 (G): N 103.140 103.140 102.594 0.546 RESID 126 (G): C 173.680 173.680 174.232 -0.552 RESID 126 (G): CA 44.880 44.880 44.969 -0.089 RESID 126 (G): H 8.070 8.070 8.230 -0.160 RESID 127 (I): N 122.120 122.120 122.589 -0.469 RESID 127 (I): HA 3.970 3.970 3.993 -0.023 RESID 127 (I): C 174.370 174.370 175.883 -1.513 RESID 127 (I): CA 59.530 59.530 60.158 -0.628 RESID 127 (I): CB 38.970 38.970 37.969 1.001 RESID 127 (I): H 7.380 7.380 7.412 -0.032 RESID 128 (R): N 126.630 126.630 124.864 1.766 RESID 128 (R): HA 4.640 4.640 5.329 -0.689 RESID 128 (R): C 174.720 174.720 175.352 -0.632 RESID 128 (R): CA 55.650 55.650 54.910 0.740 RESID 128 (R): CB 31.000 31.000 31.977 -0.977 RESID 128 (R): H 8.170 8.170 8.462 -0.292 RESID 129 (A): N 127.320 127.320 126.507 0.813 RESID 129 (A): HA 4.850 4.850 4.871 -0.021 RESID 129 (A): C 174.970 174.970 175.642 -0.672 RESID 129 (A): CA 49.660 49.660 50.035 -0.375 RESID 129 (A): CB 24.390 24.390 21.576 2.813 RESID 129 (A): H 9.240 9.240 8.833 0.407 RESID 130 (F): N 121.060 121.060 118.016 3.044 RESID 130 (F): HA 5.160 5.160 5.228 -0.068 RESID 130 (F): C 172.430 172.430 173.514 -1.084 RESID 130 (F): CA 55.000 55.000 57.320 -2.320 RESID 130 (F): CB 42.400 42.400 42.874 -0.474 RESID 130 (F): H 8.660 8.660 8.371 0.289 RESID 131 (L): N 130.250 130.250 127.577 2.673 RESID 131 (L): HA 4.980 4.980 4.870 0.110 RESID 131 (L): CA 49.670 49.670 51.502 -1.832 RESID 131 (L): CB 44.330 44.330 44.191 0.139 RESID 131 (L): H 8.550 8.550 8.491 0.059 RESID 132 (P): HA 4.000 4.000 4.579 -0.579 RESID 132 (P): C 179.380 179.380 178.249 1.131 RESID 132 (P): CA 62.160 62.160 62.710 -0.550 RESID 133 (G): N 111.470 111.470 109.083 2.387 RESID 133 (G): C 175.590 175.590 176.129 -0.539 RESID 133 (G): CA 47.530 47.530 47.007 0.523 RESID 133 (G): H 9.140 9.140 8.742 0.398 RESID 134 (S): HA 4.350 4.350 4.354 -0.004 RESID 134 (S): C 175.280 175.280 175.612 -0.332 RESID 134 (S): CA 59.210 59.210 60.478 -1.268 RESID 134 (S): CB 62.730 62.730 63.157 -0.427 RESID 135 (L): N 118.770 118.770 121.144 -2.374 RESID 135 (L): HA 4.580 4.580 4.242 0.338 RESID 135 (L): C 177.500 177.500 178.308 -0.808 RESID 135 (L): CA 53.770 53.770 56.587 -2.817 RESID 135 (L): H 8.030 8.030 7.526 0.504 RESID 136 (V): N 123.080 123.080 118.234 4.846 RESID 136 (V): HA 3.610 3.610 3.855 -0.245 RESID 136 (V): C 173.150 173.150 176.126 -2.976 RESID 136 (V): CA 65.220 65.220 64.402 0.818 RESID 136 (V): CB 32.020 32.020 32.740 -0.720 RESID 136 (V): H 7.550 7.550 7.475 0.075 RESID 137 (D): N 117.300 117.300 115.534 1.766 RESID 137 (D): HA 4.340 4.340 4.731 -0.391 RESID 137 (D): C 174.840 174.840 174.777 0.063 RESID 137 (D): CA 52.070 52.070 53.295 -1.225 RESID 137 (D): CB 44.460 44.460 42.834 1.625 RESID 137 (D): H 7.940 7.940 7.974 -0.035 RESID 138 (V): N 116.750 116.750 117.186 -0.436 RESID 138 (V): HA 4.140 4.140 4.221 -0.081 RESID 138 (V): CA 61.190 61.190 62.679 -1.490 RESID 138 (V): CB 33.330 33.330 32.159 1.171 RESID 138 (V): H 10.000 10.000 8.414 1.586 RESID 140 (P): HA 4.510 4.510 4.444 0.066 RESID 140 (P): C 175.860 175.860 175.418 0.442 RESID 141 (V): N 124.910 124.910 121.151 3.759 RESID 141 (V): HA 3.900 3.900 4.272 -0.372 RESID 141 (V): C 175.120 175.120 176.332 -1.212 RESID 141 (V): CA 62.720 62.720 60.676 2.044 RESID 141 (V): CB 31.870 31.870 34.298 -2.428 RESID 141 (V): H 8.110 8.110 8.218 -0.108 RESID 142 (R): N 119.730 119.730 125.225 -5.495 RESID 142 (R): HA 4.620 4.620 4.294 0.326 RESID 142 (R): C 173.520 173.520 175.465 -1.945 RESID 142 (R): CA 53.020 53.020 57.487 -4.467 RESID 142 (R): CB 30.480 30.480 30.750 -0.271 RESID 142 (R): H 7.440 7.440 8.496 -1.056 RESID 143 (D): N 119.780 119.780 115.657 4.123 RESID 143 (D): HA 4.670 4.670 4.719 -0.049 RESID 143 (D): C 175.970 175.970 174.428 1.542 RESID 143 (D): CA 54.030 54.030 54.366 -0.336 RESID 143 (D): CB 41.730 41.730 41.561 0.169 RESID 143 (D): H 7.880 7.880 8.104 -0.224 RESID 144 (T): N 110.060 110.060 115.273 -5.213 RESID 144 (T): HA 4.110 4.110 4.620 -0.510 RESID 144 (T): C 175.730 175.730 174.944 0.786 RESID 144 (T): CA 61.520 61.520 60.895 0.625 RESID 144 (T): CB 68.610 68.610 70.818 -2.208 RESID 144 (T): H 8.030 8.030 8.223 -0.193 RESID 145 (L): N 124.820 124.820 121.491 3.329 RESID 145 (L): HA 4.700 4.700 4.393 0.307 RESID 145 (L): C 178.010 178.010 177.812 0.198 RESID 145 (L): CA 57.350 57.350 55.866 1.484 RESID 145 (L): CB 42.100 42.100 41.743 0.357 RESID 145 (L): H 8.050 8.050 8.692 -0.642 RESID 146 (H): N 116.310 116.310 116.266 0.044 RESID 146 (H): HA 4.540 4.540 4.338 0.202 RESID 146 (H): C 175.000 175.000 174.849 0.151 RESID 146 (H): H 8.120 8.120 8.538 -0.418 RESID 147 (L): N 120.320 120.320 116.409 3.911 RESID 147 (L): HA 4.070 4.070 4.360 -0.290 RESID 147 (L): C 176.810 176.810 176.106 0.704 RESID 147 (L): CA 54.710 54.710 53.179 1.531 RESID 147 (L): CB 41.960 41.960 40.967 0.993 RESID 147 (L): H 7.620 7.620 7.278 0.342 RESID 148 (E): N 118.950 118.950 119.454 -0.504 RESID 148 (E): HA 3.780 3.780 4.558 -0.778 RESID 148 (E): C 177.480 177.480 176.957 0.523 RESID 148 (E): CA 58.430 58.430 55.228 3.201 RESID 148 (E): CB 29.680 29.680 31.272 -1.592 RESID 148 (E): H 7.760 7.760 7.641 0.119 RESID 149 (G): N 111.070 111.070 113.395 -2.325 RESID 149 (G): C 173.820 173.820 173.979 -0.159 RESID 149 (G): CA 45.530 45.530 45.842 -0.312 RESID 149 (G): H 8.630 8.630 8.495 0.135 RESID 150 (K): N 119.380 119.380 120.159 -0.779 RESID 150 (K): HA 4.330 4.330 4.107 0.223 RESID 150 (K): C 175.110 175.110 175.781 -0.671 RESID 150 (K): CA 55.170 55.170 56.779 -1.609 RESID 150 (K): CB 33.550 33.550 33.127 0.423 RESID 150 (K): H 7.520 7.520 7.968 -0.448 RESID 151 (E): N 122.850 122.850 124.745 -1.895 RESID 151 (E): HA 4.470 4.470 4.536 -0.066 RESID 151 (E): C 175.510 175.510 175.103 0.407 RESID 151 (E): CA 56.340 56.340 55.192 1.148 RESID 151 (E): CB 30.010 30.010 29.118 0.892 RESID 151 (E): H 8.410 8.410 8.460 -0.050 RESID 152 (L): N 127.520 127.520 125.343 2.177 RESID 152 (L): HA 4.540 4.540 4.658 -0.118 RESID 152 (L): C 173.750 173.750 175.490 -1.740 RESID 152 (L): CA 52.820 52.820 53.299 -0.479 RESID 152 (L): H 8.850 8.850 7.740 1.110 RESID 153 (E): N 116.500 116.500 120.030 -3.530 RESID 153 (E): HA 4.580 4.580 3.850 0.730 RESID 153 (E): C 175.120 175.120 174.791 0.329 RESID 153 (E): CA 55.160 55.160 55.441 -0.281 RESID 153 (E): H 7.110 7.110 8.361 -1.251 RESID 154 (F): N 115.150 115.150 117.368 -2.218 RESID 154 (F): HA 4.860 4.860 4.887 -0.027 RESID 154 (F): C 175.630 175.630 174.846 0.784 RESID 154 (F): CA 57.190 57.190 55.302 1.888 RESID 154 (F): CB 44.250 44.250 42.215 2.035 RESID 154 (F): H 8.910 8.910 7.779 1.131 RESID 155 (K): N 114.560 114.560 121.779 -7.219 RESID 155 (K): HA 4.710 4.710 4.645 0.065 RESID 155 (K): C 176.500 176.500 175.211 1.289 RESID 155 (K): CA 53.600 53.600 55.545 -1.945 RESID 155 (K): CB 33.960 33.960 34.313 -0.353 RESID 155 (K): H 8.100 8.100 8.772 -0.672 RESID 156 (V): N 124.530 124.530 126.229 -1.699 RESID 156 (V): C 175.630 175.630 175.204 0.426 RESID 156 (V): CA 62.690 62.690 63.672 -0.983 RESID 156 (V): CB 31.600 31.600 32.139 -0.539 RESID 156 (V): H 9.920 9.920 8.186 1.734 RESID 157 (I): N 119.590 119.590 126.714 -7.124 RESID 157 (I): HA 4.720 4.720 4.367 0.353 RESID 157 (I): C 176.190 176.190 174.815 1.375 RESID 157 (I): CA 61.050 61.050 60.382 0.668 RESID 157 (I): CB 39.170 39.170 39.918 -0.748 RESID 157 (I): H 8.530 8.530 8.776 -0.246 RESID 158 (K): N 122.460 122.460 117.862 4.598 RESID 158 (K): HA 4.200 4.200 4.608 -0.408 RESID 158 (K): C 173.000 173.000 174.230 -1.230 RESID 158 (K): CA 56.800 56.800 55.894 0.906 RESID 158 (K): CB 35.640 35.640 34.633 1.008 RESID 158 (K): H 7.600 7.600 7.984 -0.384 RESID 159 (L): N 125.430 125.430 117.531 7.899 RESID 159 (L): HA 4.620 4.620 4.697 -0.077 RESID 159 (L): C 174.390 174.390 174.711 -0.321 RESID 159 (L): CA 54.510 54.510 54.368 0.141 RESID 159 (L): H 7.950 7.950 8.227 -0.277 RESID 160 (D): N 124.740 124.740 121.063 3.677 RESID 160 (D): HA 4.670 4.670 5.026 -0.356 RESID 160 (D): C 176.020 176.020 175.577 0.443 RESID 160 (D): CA 52.620 52.620 53.742 -1.121 RESID 160 (D): CB 42.050 42.050 42.098 -0.048 RESID 160 (D): H 8.760 8.760 8.337 0.423 RESID 161 (Q): N 126.490 126.490 125.784 0.706 RESID 161 (Q): HA 3.120 3.120 4.177 -1.057 RESID 161 (Q): C 178.280 178.280 177.778 0.502 RESID 161 (Q): CA 58.770 58.770 58.217 0.553 RESID 161 (Q): CB 27.840 27.840 28.832 -0.992 RESID 161 (Q): H 9.110 9.110 8.649 0.461 RESID 162 (K): N 119.150 119.150 121.602 -2.452 RESID 162 (K): HA 3.800 3.800 4.087 -0.287 RESID 162 (K): C 177.900 177.900 177.469 0.431 RESID 162 (K): CA 58.700 58.700 58.647 0.053 RESID 162 (K): CB 31.390 31.390 32.217 -0.827 RESID 162 (K): H 8.070 8.070 8.644 -0.574 RESID 163 (R): N 114.850 114.850 115.907 -1.057 RESID 163 (R): HA 4.150 4.150 4.464 -0.314 RESID 163 (R): C 174.750 174.750 175.909 -1.159 RESID 163 (R): CA 54.800 54.800 55.252 -0.452 RESID 163 (R): H 7.010 7.010 7.879 -0.869 RESID 164 (N): N 117.810 117.810 119.212 -1.402 RESID 164 (N): HA 4.130 4.130 4.525 -0.395 RESID 164 (N): C 173.880 173.880 174.087 -0.207 RESID 164 (N): CA 53.960 53.960 54.743 -0.784 RESID 164 (N): CB 37.530 37.530 38.077 -0.547 RESID 164 (N): H 7.750 7.750 8.232 -0.482 RESID 165 (N): N 116.170 116.170 117.606 -1.436 RESID 165 (N): HA 5.060 5.060 4.982 0.078 RESID 165 (N): C 172.990 172.990 172.947 0.043 RESID 165 (N): CA 52.440 52.440 52.554 -0.114 RESID 165 (N): CB 41.820 41.820 42.030 -0.210 RESID 165 (N): H 8.020 8.020 8.390 -0.370 RESID 166 (V): N 124.790 124.790 120.952 3.838 RESID 166 (V): HA 4.500 4.500 4.283 0.217 RESID 166 (V): C 174.190 174.190 174.038 0.152 RESID 166 (V): CA 61.030 61.030 61.479 -0.449 RESID 166 (V): CB 34.620 34.620 34.435 0.185 RESID 166 (V): H 8.380 8.380 8.486 -0.106 RESID 167 (V): N 128.000 128.000 122.204 5.796 RESID 167 (V): HA 5.250 5.250 4.681 0.569 RESID 167 (V): C 176.000 176.000 174.194 1.806 RESID 167 (V): CA 60.610 60.610 59.521 1.089 RESID 167 (V): CB 33.900 33.900 35.084 -1.183 RESID 167 (V): H 8.710 8.710 8.247 0.463 RESID 168 (V): N 118.360 118.360 115.234 3.126 RESID 168 (V): HA 5.240 5.240 4.516 0.724 RESID 168 (V): C 172.800 172.800 175.685 -2.885 RESID 168 (V): CA 57.860 57.860 60.103 -2.243 RESID 168 (V): CB 35.350 35.350 33.781 1.569 RESID 168 (V): H 8.560 8.560 7.753 0.807 RESID 169 (S): N 106.720 106.720 119.414 -12.694 RESID 169 (S): HA 4.480 4.480 4.431 0.049 RESID 169 (S): C 175.950 175.950 174.900 1.050 RESID 169 (S): CA 55.550 55.550 57.864 -2.313 RESID 169 (S): CB 64.980 64.980 64.671 0.309 RESID 169 (S): H 8.600 8.600 8.413 0.187 RESID 170 (R): N 129.620 129.620 122.043 7.577 RESID 170 (R): HA 4.710 4.710 4.209 0.501 RESID 170 (R): C 177.870 177.870 178.942 -1.072 RESID 170 (R): CA 57.150 57.150 58.650 -1.500 RESID 170 (R): H 7.610 7.610 8.907 -1.297 RESID 171 (R): N 122.230 122.230 120.554 1.676 RESID 171 (R): HA 3.470 3.470 4.063 -0.593 RESID 171 (R): C 175.760 175.760 178.213 -2.453 RESID 171 (R): CA 59.430 59.430 58.729 0.701 RESID 171 (R): CB 30.410 30.410 29.531 0.879 RESID 171 (R): H 8.260 8.260 8.539 -0.279 RESID 172 (A): N 116.490 116.490 122.879 -6.389 RESID 172 (A): HA 4.050 4.050 4.192 -0.142 RESID 172 (A): C 179.480 179.480 179.381 0.099 RESID 172 (A): CA 54.010 54.010 54.423 -0.413 RESID 172 (A): CB 18.890 18.890 18.016 0.874 RESID 172 (A): H 7.760 7.760 7.837 -0.077 RESID 173 (V): N 116.440 116.440 119.789 -3.349 RESID 173 (V): HA 3.470 3.470 3.697 -0.227 RESID 173 (V): C 177.680 177.680 176.812 0.868 RESID 173 (V): CA 65.080 65.080 65.820 -0.740 RESID 173 (V): CB 31.880 31.880 32.087 -0.207 RESID 173 (V): H 7.210 7.210 7.751 -0.541 RESID 174 (I): N 119.790 119.790 114.345 5.445 RESID 174 (I): HA 3.680 3.680 3.816 -0.136 RESID 174 (I): C 178.310 178.310 177.566 0.744 RESID 174 (I): CA 63.770 63.770 64.201 -0.431 RESID 174 (I): CB 38.450 38.450 37.466 0.984 RESID 174 (I): H 7.160 7.160 7.525 -0.365 RESID 175 (E): N 117.810 117.810 118.628 -0.818 RESID 175 (E): HA 4.030 4.030 4.342 -0.312 RESID 175 (E): C 177.170 177.170 177.499 -0.329 RESID 175 (E): CA 57.190 57.190 58.019 -0.829 RESID 175 (E): CB 29.640 29.640 30.243 -0.603 RESID 175 (E): H 8.250 8.250 8.220 0.030 RESID 176 (S): N 114.300 114.300 113.314 0.986 RESID 176 (S): HA 4.320 4.320 4.444 -0.124 RESID 176 (S): C 174.930 174.930 175.592 -0.662 RESID 176 (S): CA 59.060 59.060 57.804 1.256 RESID 176 (S): CB 63.640 63.640 62.821 0.819 RESID 176 (S): H 7.460 7.460 7.451 0.009 RESID 177 (E): N 121.860 121.860 120.601 1.259 RESID 177 (E): HA 4.170 4.170 4.035 0.135 RESID 177 (E): C 176.340 176.340 177.346 -1.006 RESID 177 (E): CA 56.640 56.640 58.718 -2.078 RESID 177 (E): CB 29.750 29.750 29.393 0.357 RESID 177 (E): H 7.890 7.890 7.991 -0.101 RESID 178 (N): N 119.030 119.030 116.590 2.440 RESID 178 (N): HA 4.700 4.700 4.871 -0.171 RESID 178 (N): C 174.230 174.230 175.709 -1.479 RESID 178 (N): CA 53.010 53.010 53.269 -0.259 RESID 178 (N): CB 39.080 39.080 39.951 -0.871 RESID 178 (N): H 8.110 8.110 8.358 -0.248 N HA C CA CB H RESID 90 (K): 0.956 ----- 0.159 ----- ----- -0.465 RESID 91 (R): 2.522 0.177 ----- 0.382 0.578 0.275 RESID 92 (H): ----- 1.499 1.325 ----- 1.063 ----- RESID 93 (E): -0.072 0.067 0.764 1.434 -1.123 0.941 RESID 94 (A): 0.258 -0.080 0.245 0.409 0.330 0.572 RESID 95 (W): -0.451 -0.434 0.654 2.179 1.279 0.172 RESID 96 (I): 0.591 0.009 1.351 -0.089 -0.584 0.082 RESID 97 (T): 3.051 -0.379 0.386 1.119 -0.582 -0.105 RESID 98 (L): 2.356 -0.152 -0.109 0.147 0.644 0.257 RESID 99 (E): 0.819 -0.446 0.431 0.881 -0.230 -0.042 RESID 100 (K): 1.165 -0.166 -0.062 0.175 -0.693 0.006 RESID 101 (A): -0.838 -0.036 1.249 0.738 -0.681 0.653 RESID 102 (Y): 1.374 0.094 0.362 -0.509 1.347 1.133 RESID 103 (E): 1.493 -0.498 1.261 0.192 0.269 0.362 RESID 104 (D): -1.570 -0.055 0.048 0.962 -0.243 0.665 RESID 105 (A): 3.378 0.142 1.242 -0.360 -0.423 -0.143 RESID 106 (E): -0.711 -0.128 0.909 0.028 0.006 0.283 RESID 107 (T): 2.653 0.059 0.469 1.021 -0.424 0.404 RESID 108 (V): -1.051 -0.196 0.221 -0.192 0.135 0.657 RESID 109 (T): 0.833 1.165 1.694 -1.351 1.015 0.013 RESID 110 (G): -5.174 ----- -1.063 0.573 ----- 1.222 RESID 111 (V): -4.458 0.225 0.291 -1.070 1.352 -0.561 RESID 112 (I): -2.930 -0.005 0.655 -0.370 0.978 1.294 RESID 113 (N): 1.728 0.151 -0.335 -1.595 0.047 0.587 RESID 114 (G): -0.634 ----- -0.669 0.964 ----- 0.085 RESID 115 (K): -0.169 0.196 0.918 1.141 -0.132 0.380 RESID 116 (V): 0.483 -0.009 0.152 -0.094 1.212 0.162 RESID 117 (K): 0.606 -0.118 0.956 1.514 -0.160 -0.257 RESID 118 (G): 1.248 ----- 2.216 0.073 ----- 0.802 RESID 119 (G): 3.083 ----- -1.623 3.528 ----- 0.444 RESID 120 (F): 6.128 0.711 -0.072 -0.730 0.713 1.280 RESID 121 (T): -6.870 0.066 -0.194 -1.477 0.271 -0.069 RESID 122 (V): 2.519 0.234 -0.088 -1.287 -0.444 0.428 RESID 123 (E): 1.680 -0.462 -0.383 0.293 0.086 0.693 RESID 124 (L): 0.287 0.048 -0.856 -0.452 1.024 -0.054 RESID 125 (N): 2.852 -0.263 -0.600 -0.114 -0.014 0.309 RESID 126 (G): 0.546 ----- -0.552 -0.089 ----- -0.160 RESID 127 (I): -0.469 -0.023 -1.513 -0.628 1.001 -0.032 RESID 128 (R): 1.766 -0.689 -0.632 0.740 -0.977 -0.292 RESID 129 (A): 0.813 -0.021 -0.672 -0.375 2.813 0.407 RESID 130 (F): 3.044 -0.068 -1.084 -2.320 -0.474 0.289 RESID 131 (L): 2.673 0.110 ----- -1.832 0.139 0.059 RESID 132 (P): ----- -0.579 1.131 -0.550 ----- ----- RESID 133 (G): 2.387 ----- -0.539 0.523 ----- 0.398 RESID 134 (S): ----- -0.004 -0.332 -1.268 -0.427 ----- RESID 135 (L): -2.374 0.338 -0.808 -2.817 ----- 0.504 RESID 136 (V): 4.846 -0.245 -2.976 0.818 -0.720 0.075 RESID 137 (D): 1.766 -0.391 0.063 -1.225 1.625 -0.035 RESID 138 (V): -0.436 -0.081 ----- -1.490 1.171 1.586 RESID 140 (P): ----- 0.066 0.442 ----- ----- ----- RESID 141 (V): 3.759 -0.372 -1.212 2.044 -2.428 -0.108 RESID 142 (R): -5.495 0.326 -1.945 -4.467 -0.271 -1.056 RESID 143 (D): 4.123 -0.049 1.542 -0.336 0.169 -0.224 RESID 144 (T): -5.213 -0.510 0.786 0.625 -2.208 -0.193 RESID 145 (L): 3.329 0.307 0.198 1.484 0.357 -0.642 RESID 146 (H): 0.044 0.202 0.151 ----- ----- -0.418 RESID 147 (L): 3.911 -0.290 0.704 1.531 0.993 0.342 RESID 148 (E): -0.504 -0.778 0.523 3.201 -1.592 0.119 RESID 149 (G): -2.325 ----- -0.159 -0.312 ----- 0.135 RESID 150 (K): -0.779 0.223 -0.671 -1.609 0.423 -0.448 RESID 151 (E): -1.895 -0.066 0.407 1.148 0.892 -0.050 RESID 152 (L): 2.177 -0.118 -1.740 -0.479 ----- 1.110 RESID 153 (E): -3.530 0.730 0.329 -0.281 ----- -1.251 RESID 154 (F): -2.218 -0.027 0.784 1.888 2.035 1.131 RESID 155 (K): -7.219 0.065 1.289 -1.945 -0.353 -0.672 RESID 156 (V): -1.699 ----- 0.426 -0.983 -0.539 1.734 RESID 157 (I): -7.124 0.353 1.375 0.668 -0.748 -0.246 RESID 158 (K): 4.598 -0.408 -1.230 0.906 1.008 -0.384 RESID 159 (L): 7.899 -0.077 -0.321 0.141 ----- -0.277 RESID 160 (D): 3.677 -0.356 0.443 -1.121 -0.048 0.423 RESID 161 (Q): 0.706 -1.057 0.502 0.553 -0.992 0.461 RESID 162 (K): -2.452 -0.287 0.431 0.053 -0.827 -0.574 RESID 163 (R): -1.057 -0.314 -1.159 -0.452 ----- -0.869 RESID 164 (N): -1.402 -0.395 -0.207 -0.784 -0.547 -0.482 RESID 165 (N): -1.436 0.078 0.043 -0.114 -0.210 -0.370 RESID 166 (V): 3.838 0.217 0.152 -0.449 0.185 -0.106 RESID 167 (V): 5.796 0.569 1.806 1.089 -1.183 0.463 RESID 168 (V): 3.126 0.724 -2.885 -2.243 1.569 0.807 RESID 169 (S): -12.694 0.049 1.050 -2.313 0.309 0.187 RESID 170 (R): 7.577 0.501 -1.072 -1.500 ----- -1.297 RESID 171 (R): 1.676 -0.593 -2.453 0.701 0.879 -0.279 RESID 172 (A): -6.389 -0.142 0.099 -0.413 0.874 -0.077 RESID 173 (V): -3.349 -0.227 0.868 -0.740 -0.207 -0.541 RESID 174 (I): 5.445 -0.136 0.744 -0.431 0.984 -0.365 RESID 175 (E): -0.818 -0.312 -0.329 -0.829 -0.603 0.030 RESID 176 (S): 0.986 -0.124 -0.662 1.256 0.819 0.009 RESID 177 (E): 1.259 0.135 -1.006 -2.078 0.357 -0.101 RESID 178 (N): 2.440 -0.171 -1.479 -0.259 -0.871 -0.248 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 84 Average Difference: -0.363 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 94 Average Difference: 0.030 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 86 Average Difference: -0.022 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 85 Average Difference: 0.103 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 72 Average Difference: -0.118 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 84 Average Difference: -0.130 +/- 0.589 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.202 -0.042 RESID 89 (A): C 179.720 179.720 179.197 0.523 RESID 89 (A): CA 54.490 54.490 53.934 0.556 RESID 89 (A): CB 18.220 18.220 18.855 -0.635 RESID 90 (K): N 119.500 119.500 119.078 0.422 RESID 90 (K): C 179.090 179.090 178.621 0.469 RESID 90 (K): H 7.980 7.980 8.251 -0.271 RESID 91 (R): N 120.510 120.510 118.359 2.151 RESID 91 (R): HA 4.150 4.150 3.900 0.250 RESID 91 (R): CA 58.300 58.300 57.879 0.421 RESID 91 (R): CB 30.020 30.020 29.483 0.537 RESID 91 (R): H 8.010 8.010 7.759 0.251 RESID 92 (H): HA 4.120 4.120 2.644 1.476 RESID 92 (H): C 177.360 177.360 176.505 0.855 RESID 92 (H): CB 29.870 29.870 29.509 0.361 RESID 93 (E): N 118.470 118.470 116.885 1.585 RESID 93 (E): HA 3.900 3.900 4.214 -0.314 RESID 93 (E): C 178.740 178.740 178.095 0.645 RESID 93 (E): CA 59.160 59.160 58.024 1.136 RESID 93 (E): CB 28.960 28.960 30.042 -1.082 RESID 93 (E): H 8.190 8.190 7.564 0.626 RESID 94 (A): N 123.080 123.080 123.470 -0.390 RESID 94 (A): HA 4.070 4.070 4.235 -0.165 RESID 94 (A): C 180.330 180.330 179.756 0.574 RESID 94 (A): CA 54.940 54.940 54.568 0.372 RESID 94 (A): CB 18.250 18.250 18.069 0.181 RESID 94 (A): H 8.090 8.090 7.275 0.815 RESID 95 (W): N 119.190 119.190 118.744 0.446 RESID 95 (W): HA 4.040 4.040 4.517 -0.477 RESID 95 (W): C 178.590 178.590 177.981 0.609 RESID 95 (W): CA 61.000 61.000 58.373 2.627 RESID 95 (W): CB 29.160 29.160 27.567 1.593 RESID 95 (W): H 8.060 8.060 8.205 -0.145 RESID 96 (I): N 119.570 119.570 119.613 -0.043 RESID 96 (I): HA 3.810 3.810 3.660 0.150 RESID 96 (I): C 179.300 179.300 177.396 1.904 RESID 96 (I): CA 64.540 64.540 64.902 -0.362 RESID 96 (I): CB 37.130 37.130 37.486 -0.356 RESID 96 (I): H 7.850 7.850 7.403 0.447 RESID 97 (T): N 117.030 117.030 114.306 2.724 RESID 97 (T): HA 3.830 3.830 4.040 -0.210 RESID 97 (T): C 177.080 177.080 176.330 0.750 RESID 97 (T): CA 66.430 66.430 66.232 0.198 RESID 97 (T): CB 68.450 68.450 68.785 -0.335 RESID 97 (T): H 7.900 7.900 7.982 -0.082 RESID 98 (L): N 123.110 123.110 119.492 3.618 RESID 98 (L): HA 3.930 3.930 4.279 -0.349 RESID 98 (L): C 178.160 178.160 178.336 -0.176 RESID 98 (L): CA 57.730 57.730 57.351 0.379 RESID 98 (L): CB 41.540 41.540 41.355 0.185 RESID 98 (L): H 7.830 7.830 7.478 0.352 RESID 99 (E): N 120.520 120.520 120.810 -0.290 RESID 99 (E): HA 3.880 3.880 4.251 -0.371 RESID 99 (E): C 179.010 179.010 179.451 -0.441 RESID 99 (E): CA 59.920 59.920 59.615 0.305 RESID 99 (E): CB 29.350 29.350 29.699 -0.349 RESID 99 (E): H 8.560 8.560 8.191 0.369 RESID 100 (K): N 119.950 119.950 117.881 2.069 RESID 100 (K): HA 4.030 4.030 4.112 -0.082 RESID 100 (K): C 177.870 177.870 178.623 -0.753 RESID 100 (K): CA 58.570 58.570 58.437 0.133 RESID 100 (K): CB 31.720 31.720 31.749 -0.029 RESID 100 (K): H 7.800 7.800 7.629 0.171 RESID 101 (A): N 120.690 120.690 121.562 -0.872 RESID 101 (A): HA 4.020 4.020 4.025 -0.005 RESID 101 (A): C 180.990 180.990 179.978 1.012 RESID 101 (A): CA 55.120 55.120 54.783 0.337 RESID 101 (A): CB 17.580 17.580 17.884 -0.304 RESID 101 (A): H 7.800 7.800 7.648 0.152 RESID 102 (Y): N 118.440 118.440 117.660 0.780 RESID 102 (Y): HA 4.320 4.320 4.191 0.129 RESID 102 (Y): C 178.590 178.590 178.711 -0.121 RESID 102 (Y): CA 59.810 59.810 61.483 -1.673 RESID 102 (Y): CB 38.690 38.690 37.655 1.035 RESID 102 (Y): H 8.580 8.580 7.725 0.855 RESID 103 (E): N 120.860 120.860 119.373 1.487 RESID 103 (E): HA 3.590 3.590 4.137 -0.547 RESID 103 (E): C 178.100 178.100 177.016 1.084 RESID 103 (E): CA 59.080 59.080 58.788 0.293 RESID 103 (E): CB 29.420 29.420 29.556 -0.136 RESID 103 (E): H 8.290 8.290 7.896 0.394 RESID 104 (D): N 116.120 116.120 117.153 -1.033 RESID 104 (D): HA 4.610 4.610 4.770 -0.160 RESID 104 (D): C 174.970 174.970 174.864 0.106 RESID 104 (D): CA 54.120 54.120 53.444 0.676 RESID 104 (D): CB 40.480 40.480 40.461 0.019 RESID 104 (D): H 8.120 8.120 7.707 0.413 RESID 105 (A): N 123.330 123.330 121.180 2.150 RESID 105 (A): HA 4.150 4.150 3.999 0.151 RESID 105 (A): C 177.130 177.130 176.599 0.531 RESID 105 (A): CA 52.640 52.640 53.099 -0.459 RESID 105 (A): CB 16.300 16.300 17.037 -0.737 RESID 105 (A): H 7.710 7.710 7.687 0.023 RESID 106 (E): N 118.950 118.950 119.145 -0.195 RESID 106 (E): HA 4.300 4.300 4.555 -0.255 RESID 106 (E): C 176.730 176.730 176.121 0.609 RESID 106 (E): CA 55.440 55.440 54.465 0.975 RESID 106 (E): CB 31.760 31.760 32.502 -0.742 RESID 106 (E): H 8.440 8.440 8.150 0.290 RESID 107 (T): N 118.780 118.780 113.497 5.283 RESID 107 (T): HA 4.550 4.550 4.535 0.015 RESID 107 (T): C 174.250 174.250 173.417 0.833 RESID 107 (T): CA 62.360 62.360 59.852 2.508 RESID 107 (T): CB 69.390 69.390 69.771 -0.381 RESID 107 (T): H 8.740 8.740 8.071 0.669 RESID 108 (V): N 120.540 120.540 119.130 1.410 RESID 108 (V): HA 4.630 4.630 4.553 0.077 RESID 108 (V): C 174.440 174.440 173.557 0.883 RESID 108 (V): CA 59.000 59.000 59.411 -0.411 RESID 108 (V): CB 34.650 34.650 33.870 0.780 RESID 108 (V): H 9.040 9.040 8.158 0.882 RESID 109 (T): N 115.100 115.100 115.470 -0.370 RESID 109 (T): HA 5.380 5.380 4.611 0.769 RESID 109 (T): C 174.580 174.580 173.358 1.222 RESID 109 (T): CA 60.410 60.410 62.143 -1.733 RESID 109 (T): CB 70.610 70.610 69.853 0.757 RESID 109 (T): H 8.170 8.170 8.195 -0.025 RESID 110 (G): N 108.580 108.580 114.249 -5.669 RESID 110 (G): C 170.810 170.810 171.495 -0.685 RESID 110 (G): CA 45.380 45.380 45.375 0.005 RESID 110 (G): H 8.780 8.780 8.096 0.684 RESID 111 (V): N 116.930 116.930 120.970 -4.040 RESID 111 (V): HA 4.780 4.780 4.738 0.042 RESID 111 (V): C 176.060 176.060 174.717 1.343 RESID 111 (V): CA 59.770 59.770 58.657 1.113 RESID 111 (V): CB 35.750 35.750 35.220 0.530 RESID 111 (V): H 7.810 7.810 7.962 -0.152 RESID 112 (I): N 127.060 127.060 129.552 -2.492 RESID 112 (I): HA 4.230 4.230 4.368 -0.138 RESID 112 (I): C 176.180 176.180 175.731 0.449 RESID 112 (I): CA 62.220 62.220 62.262 -0.042 RESID 112 (I): CB 37.480 37.480 36.139 1.341 RESID 112 (I): H 9.240 9.240 8.141 1.099 RESID 113 (N): N 127.510 127.510 126.281 1.229 RESID 113 (N): HA 4.940 4.940 4.743 0.197 RESID 113 (N): C 175.020 175.020 175.444 -0.424 RESID 113 (N): CA 52.290 52.290 53.441 -1.151 RESID 113 (N): CB 39.580 39.580 39.946 -0.366 RESID 113 (N): H 9.010 9.010 8.307 0.703 RESID 114 (G): N 107.150 107.150 108.030 -0.880 RESID 114 (G): C 171.360 171.360 171.941 -0.581 RESID 114 (G): CA 45.520 45.520 44.690 0.830 RESID 114 (G): H 7.620 7.620 7.492 0.128 RESID 115 (K): N 121.670 121.670 121.947 -0.277 RESID 115 (K): HA 4.590 4.590 4.367 0.223 RESID 115 (K): C 175.950 175.950 174.978 0.972 RESID 115 (K): CA 55.940 55.940 54.889 1.051 RESID 115 (K): CB 34.040 34.040 34.707 -0.667 RESID 115 (K): H 8.550 8.550 8.247 0.303 RESID 116 (V): N 118.750 118.750 117.312 1.438 RESID 116 (V): HA 4.470 4.470 4.394 0.076 RESID 116 (V): C 175.110 175.110 175.164 -0.054 RESID 116 (V): CA 59.030 59.030 59.198 -0.168 RESID 116 (V): CB 35.500 35.500 33.758 1.742 RESID 116 (V): H 8.070 8.070 7.864 0.206 RESID 117 (K): N 122.520 122.520 122.286 0.234 RESID 117 (K): HA 3.930 3.930 4.054 -0.124 RESID 117 (K): C 177.970 177.970 176.763 1.207 RESID 117 (K): CA 58.670 58.670 56.904 1.766 RESID 117 (K): CB 30.940 30.940 31.171 -0.231 RESID 117 (K): H 8.250 8.250 8.386 -0.136 RESID 118 (G): N 113.440 113.440 111.743 1.697 RESID 118 (G): C 175.540 175.540 174.248 1.292 RESID 118 (G): CA 45.200 45.200 44.889 0.311 RESID 118 (G): H 8.820 8.820 8.154 0.666 RESID 119 (G): N 109.130 109.130 106.375 2.755 RESID 119 (G): C 170.530 170.530 172.119 -1.589 RESID 119 (G): CA 46.840 46.840 43.329 3.511 RESID 119 (G): H 7.930 7.930 7.515 0.415 RESID 120 (F): N 123.370 123.370 117.472 5.898 RESID 120 (F): HA 5.270 5.270 4.541 0.729 RESID 120 (F): C 174.260 174.260 174.313 -0.053 RESID 120 (F): CA 56.340 56.340 57.077 -0.737 RESID 120 (F): CB 43.730 43.730 42.866 0.864 RESID 120 (F): H 8.820 8.820 7.559 1.261 RESID 121 (T): N 114.670 114.670 120.918 -6.248 RESID 121 (T): HA 5.000 5.000 4.824 0.176 RESID 121 (T): C 173.780 173.780 173.853 -0.073 RESID 121 (T): CA 60.500 60.500 61.391 -0.891 RESID 121 (T): CB 69.910 69.910 69.658 0.252 RESID 121 (T): H 8.670 8.670 8.733 -0.063 RESID 122 (V): N 124.340 124.340 121.764 2.576 RESID 122 (V): HA 4.600 4.600 4.454 0.146 RESID 122 (V): C 174.240 174.240 174.378 -0.138 RESID 122 (V): CA 59.300 59.300 60.101 -0.801 RESID 122 (V): CB 35.860 35.860 35.164 0.696 RESID 122 (V): H 8.560 8.560 8.023 0.537 RESID 123 (E): N 126.950 126.950 127.408 -0.458 RESID 123 (E): HA 4.610 4.610 4.736 -0.126 RESID 123 (E): C 175.840 175.840 176.006 -0.166 RESID 123 (E): CA 55.160 55.160 55.439 -0.279 RESID 123 (E): CB 30.910 30.910 30.098 0.812 RESID 123 (E): H 8.950 8.950 8.504 0.446 RESID 124 (L): N 129.580 129.580 129.951 -0.371 RESID 124 (L): HA 4.660 4.660 4.557 0.103 RESID 124 (L): C 175.350 175.350 176.228 -0.878 RESID 124 (L): CA 53.200 53.200 53.587 -0.388 RESID 124 (L): CB 42.190 42.190 41.291 0.899 RESID 124 (L): H 8.940 8.940 8.935 0.005 RESID 125 (N): N 121.880 121.880 119.683 2.197 RESID 125 (N): HA 4.190 4.190 4.420 -0.230 RESID 125 (N): C 174.690 174.690 175.419 -0.729 RESID 125 (N): CA 53.880 53.880 53.983 -0.103 RESID 125 (N): CB 37.250 37.250 37.239 0.011 RESID 125 (N): H 8.950 8.950 8.577 0.373 RESID 126 (G): N 103.140 103.140 101.811 1.329 RESID 126 (G): C 173.680 173.680 174.400 -0.720 RESID 126 (G): CA 44.880 44.880 45.093 -0.213 RESID 126 (G): H 8.070 8.070 8.332 -0.262 RESID 127 (I): N 122.120 122.120 121.978 0.142 RESID 127 (I): HA 3.970 3.970 3.485 0.485 RESID 127 (I): C 174.370 174.370 175.101 -0.731 RESID 127 (I): CA 59.530 59.530 60.922 -1.392 RESID 127 (I): CB 38.970 38.970 38.466 0.504 RESID 127 (I): H 7.380 7.380 7.475 -0.095 RESID 128 (R): N 126.630 126.630 127.754 -1.124 RESID 128 (R): HA 4.640 4.640 4.679 -0.039 RESID 128 (R): C 174.720 174.720 174.976 -0.256 RESID 128 (R): CA 55.650 55.650 55.324 0.326 RESID 128 (R): CB 31.000 31.000 30.685 0.315 RESID 128 (R): H 8.170 8.170 8.386 -0.216 RESID 129 (A): N 127.320 127.320 128.605 -1.285 RESID 129 (A): HA 4.850 4.850 4.446 0.404 RESID 129 (A): C 174.970 174.970 175.558 -0.588 RESID 129 (A): CA 49.660 49.660 50.459 -0.799 RESID 129 (A): CB 24.390 24.390 21.272 3.118 RESID 129 (A): H 9.240 9.240 8.626 0.614 RESID 130 (F): N 121.060 121.060 117.887 3.173 RESID 130 (F): HA 5.160 5.160 5.141 0.019 RESID 130 (F): C 172.430 172.430 173.492 -1.062 RESID 130 (F): CA 55.000 55.000 57.602 -2.602 RESID 130 (F): CB 42.400 42.400 43.071 -0.671 RESID 130 (F): H 8.660 8.660 8.305 0.355 RESID 131 (L): N 130.250 130.250 126.427 3.823 RESID 131 (L): HA 4.980 4.980 5.426 -0.446 RESID 131 (L): CA 49.670 49.670 51.370 -1.700 RESID 131 (L): CB 44.330 44.330 45.068 -0.738 RESID 131 (L): H 8.550 8.550 8.398 0.152 RESID 132 (P): HA 4.000 4.000 4.592 -0.592 RESID 132 (P): C 179.380 179.380 177.938 1.442 RESID 132 (P): CA 62.160 62.160 62.777 -0.617 RESID 133 (G): N 111.470 111.470 111.093 0.377 RESID 133 (G): C 175.590 175.590 176.799 -1.209 RESID 133 (G): CA 47.530 47.530 46.666 0.864 RESID 133 (G): H 9.140 9.140 8.453 0.687 RESID 134 (S): HA 4.350 4.350 4.285 0.065 RESID 134 (S): C 175.280 175.280 174.976 0.304 RESID 134 (S): CA 59.210 59.210 60.338 -1.128 RESID 134 (S): CB 62.730 62.730 63.219 -0.489 RESID 135 (L): N 118.770 118.770 119.553 -0.783 RESID 135 (L): HA 4.580 4.580 4.670 -0.090 RESID 135 (L): C 177.500 177.500 175.877 1.623 RESID 135 (L): CA 53.770 53.770 54.393 -0.623 RESID 135 (L): H 8.030 8.030 7.503 0.527 RESID 136 (V): N 123.080 123.080 117.205 5.875 RESID 136 (V): HA 3.610 3.610 4.085 -0.475 RESID 136 (V): C 173.150 173.150 175.691 -2.541 RESID 136 (V): CA 65.220 65.220 63.692 1.528 RESID 136 (V): CB 32.020 32.020 33.748 -1.728 RESID 136 (V): H 7.550 7.550 7.777 -0.227 RESID 137 (D): N 117.300 117.300 121.543 -4.243 RESID 137 (D): HA 4.340 4.340 4.860 -0.520 RESID 137 (D): C 174.840 174.840 175.514 -0.674 RESID 137 (D): CA 52.070 52.070 54.047 -1.977 RESID 137 (D): CB 44.460 44.460 41.200 3.260 RESID 137 (D): H 7.940 7.940 7.823 0.117 RESID 138 (V): N 116.750 116.750 119.515 -2.765 RESID 138 (V): HA 4.140 4.140 4.330 -0.190 RESID 138 (V): CA 61.190 61.190 61.420 -0.230 RESID 138 (V): CB 33.330 33.330 33.492 -0.162 RESID 138 (V): H 10.000 10.000 8.217 1.783 RESID 140 (P): HA 4.510 4.510 4.490 0.020 RESID 140 (P): C 175.860 175.860 176.132 -0.272 RESID 141 (V): N 124.910 124.910 117.067 7.843 RESID 141 (V): HA 3.900 3.900 4.373 -0.473 RESID 141 (V): C 175.120 175.120 175.514 -0.394 RESID 141 (V): CA 62.720 62.720 61.451 1.269 RESID 141 (V): CB 31.870 31.870 32.624 -0.754 RESID 141 (V): H 8.110 8.110 8.059 0.051 RESID 142 (R): N 119.730 119.730 120.904 -1.174 RESID 142 (R): HA 4.620 4.620 3.961 0.659 RESID 142 (R): C 173.520 173.520 174.857 -1.337 RESID 142 (R): CA 53.020 53.020 57.199 -4.179 RESID 142 (R): CB 30.480 30.480 28.985 1.495 RESID 142 (R): H 7.440 7.440 8.511 -1.071 RESID 143 (D): N 119.780 119.780 119.558 0.222 RESID 143 (D): HA 4.670 4.670 4.806 -0.136 RESID 143 (D): C 175.970 175.970 175.795 0.175 RESID 143 (D): CA 54.030 54.030 53.608 0.422 RESID 143 (D): CB 41.730 41.730 41.819 -0.089 RESID 143 (D): H 7.880 7.880 8.149 -0.269 RESID 144 (T): N 110.060 110.060 115.243 -5.183 RESID 144 (T): HA 4.110 4.110 4.718 -0.608 RESID 144 (T): C 175.730 175.730 175.974 -0.244 RESID 144 (T): CA 61.520 61.520 63.171 -1.651 RESID 144 (T): CB 68.610 68.610 70.214 -1.604 RESID 144 (T): H 8.030 8.030 8.564 -0.534 RESID 145 (L): N 124.820 124.820 122.935 1.885 RESID 145 (L): HA 4.700 4.700 4.121 0.579 RESID 145 (L): C 178.010 178.010 176.656 1.354 RESID 145 (L): CA 57.350 57.350 56.828 0.522 RESID 145 (L): CB 42.100 42.100 42.063 0.037 RESID 145 (L): H 8.050 8.050 8.335 -0.285 RESID 146 (H): N 116.310 116.310 112.321 3.989 RESID 146 (H): HA 4.540 4.540 4.534 0.006 RESID 146 (H): C 175.000 175.000 174.542 0.458 RESID 146 (H): H 8.120 8.120 8.286 -0.166 RESID 147 (L): N 120.320 120.320 118.550 1.770 RESID 147 (L): HA 4.070 4.070 4.061 0.009 RESID 147 (L): C 176.810 176.810 176.363 0.447 RESID 147 (L): CA 54.710 54.710 55.090 -0.380 RESID 147 (L): CB 41.960 41.960 43.713 -1.753 RESID 147 (L): H 7.620 7.620 7.579 0.041 RESID 148 (E): N 118.950 118.950 116.957 1.993 RESID 148 (E): HA 3.780 3.780 4.496 -0.716 RESID 148 (E): C 177.480 177.480 176.446 1.034 RESID 148 (E): CA 58.430 58.430 55.660 2.770 RESID 148 (E): CB 29.680 29.680 31.476 -1.796 RESID 148 (E): H 7.760 7.760 7.385 0.375 RESID 149 (G): N 111.070 111.070 110.785 0.285 RESID 149 (G): C 173.820 173.820 174.388 -0.568 RESID 149 (G): CA 45.530 45.530 45.435 0.094 RESID 149 (G): H 8.630 8.630 8.359 0.271 RESID 150 (K): N 119.380 119.380 122.524 -3.144 RESID 150 (K): HA 4.330 4.330 4.184 0.146 RESID 150 (K): C 175.110 175.110 175.287 -0.177 RESID 150 (K): CA 55.170 55.170 56.582 -1.412 RESID 150 (K): CB 33.550 33.550 32.876 0.674 RESID 150 (K): H 7.520 7.520 7.984 -0.464 RESID 151 (E): N 122.850 122.850 126.088 -3.238 RESID 151 (E): HA 4.470 4.470 4.453 0.017 RESID 151 (E): C 175.510 175.510 175.262 0.248 RESID 151 (E): CA 56.340 56.340 54.928 1.412 RESID 151 (E): CB 30.010 30.010 30.288 -0.278 RESID 151 (E): H 8.410 8.410 8.537 -0.127 RESID 152 (L): N 127.520 127.520 121.896 5.624 RESID 152 (L): HA 4.540 4.540 4.827 -0.287 RESID 152 (L): C 173.750 173.750 174.504 -0.754 RESID 152 (L): CA 52.820 52.820 52.552 0.268 RESID 152 (L): H 8.850 8.850 7.762 1.088 RESID 153 (E): N 116.500 116.500 119.344 -2.844 RESID 153 (E): HA 4.580 4.580 4.413 0.167 RESID 153 (E): C 175.120 175.120 175.062 0.058 RESID 153 (E): CA 55.160 55.160 54.929 0.231 RESID 153 (E): H 7.110 7.110 8.404 -1.294 RESID 154 (F): N 115.150 115.150 122.519 -7.369 RESID 154 (F): HA 4.860 4.860 4.691 0.169 RESID 154 (F): C 175.630 175.630 174.532 1.098 RESID 154 (F): CA 57.190 57.190 57.337 -0.147 RESID 154 (F): CB 44.250 44.250 41.259 2.991 RESID 154 (F): H 8.910 8.910 8.590 0.320 RESID 155 (K): N 114.560 114.560 118.857 -4.297 RESID 155 (K): HA 4.710 4.710 4.594 0.116 RESID 155 (K): C 176.500 176.500 175.320 1.180 RESID 155 (K): CA 53.600 53.600 55.403 -1.803 RESID 155 (K): CB 33.960 33.960 36.127 -2.167 RESID 155 (K): H 8.100 8.100 8.585 -0.485 RESID 156 (V): N 124.530 124.530 124.626 -0.096 RESID 156 (V): C 175.630 175.630 175.446 0.184 RESID 156 (V): CA 62.690 62.690 63.823 -1.133 RESID 156 (V): CB 31.600 31.600 32.455 -0.855 RESID 156 (V): H 9.920 9.920 8.603 1.317 RESID 157 (I): N 119.590 119.590 127.278 -7.688 RESID 157 (I): HA 4.720 4.720 4.320 0.400 RESID 157 (I): C 176.190 176.190 175.077 1.113 RESID 157 (I): CA 61.050 61.050 61.436 -0.386 RESID 157 (I): CB 39.170 39.170 39.901 -0.731 RESID 157 (I): H 8.530 8.530 8.774 -0.244 RESID 158 (K): N 122.460 122.460 119.666 2.794 RESID 158 (K): HA 4.200 4.200 4.588 -0.388 RESID 158 (K): C 173.000 173.000 174.128 -1.128 RESID 158 (K): CA 56.800 56.800 56.465 0.335 RESID 158 (K): CB 35.640 35.640 36.069 -0.430 RESID 158 (K): H 7.600 7.600 8.098 -0.498 RESID 159 (L): N 125.430 125.430 119.026 6.404 RESID 159 (L): HA 4.620 4.620 4.643 -0.023 RESID 159 (L): C 174.390 174.390 174.843 -0.453 RESID 159 (L): CA 54.510 54.510 54.678 -0.168 RESID 159 (L): H 7.950 7.950 8.232 -0.282 RESID 160 (D): N 124.740 124.740 124.845 -0.105 RESID 160 (D): HA 4.670 4.670 4.729 -0.059 RESID 160 (D): C 176.020 176.020 177.142 -1.122 RESID 160 (D): CA 52.620 52.620 54.191 -1.571 RESID 160 (D): CB 42.050 42.050 39.178 2.872 RESID 160 (D): H 8.760 8.760 8.609 0.151 RESID 161 (Q): N 126.490 126.490 120.050 6.440 RESID 161 (Q): HA 3.120 3.120 3.978 -0.858 RESID 161 (Q): C 178.280 178.280 177.750 0.530 RESID 161 (Q): CA 58.770 58.770 58.753 0.017 RESID 161 (Q): CB 27.840 27.840 28.027 -0.187 RESID 161 (Q): H 9.110 9.110 7.823 1.287 RESID 162 (K): N 119.150 119.150 120.367 -1.217 RESID 162 (K): HA 3.800 3.800 4.124 -0.324 RESID 162 (K): C 177.900 177.900 177.745 0.155 RESID 162 (K): CA 58.700 58.700 58.660 0.040 RESID 162 (K): CB 31.390 31.390 32.109 -0.719 RESID 162 (K): H 8.070 8.070 8.251 -0.181 RESID 163 (R): N 114.850 114.850 116.613 -1.763 RESID 163 (R): HA 4.150 4.150 4.503 -0.353 RESID 163 (R): C 174.750 174.750 175.117 -0.367 RESID 163 (R): CA 54.800 54.800 54.941 -0.141 RESID 163 (R): H 7.010 7.010 7.530 -0.520 RESID 164 (N): N 117.810 117.810 117.423 0.387 RESID 164 (N): HA 4.130 4.130 4.397 -0.267 RESID 164 (N): C 173.880 173.880 173.951 -0.071 RESID 164 (N): CA 53.960 53.960 54.701 -0.741 RESID 164 (N): CB 37.530 37.530 37.549 -0.019 RESID 164 (N): H 7.750 7.750 8.110 -0.360 RESID 165 (N): N 116.170 116.170 116.910 -0.740 RESID 165 (N): HA 5.060 5.060 4.940 0.120 RESID 165 (N): C 172.990 172.990 173.452 -0.462 RESID 165 (N): CA 52.440 52.440 53.275 -0.835 RESID 165 (N): CB 41.820 41.820 41.851 -0.031 RESID 165 (N): H 8.020 8.020 8.253 -0.233 RESID 166 (V): N 124.790 124.790 120.200 4.590 RESID 166 (V): HA 4.500 4.500 4.280 0.220 RESID 166 (V): C 174.190 174.190 173.331 0.859 RESID 166 (V): CA 61.030 61.030 61.337 -0.307 RESID 166 (V): CB 34.620 34.620 33.447 1.173 RESID 166 (V): H 8.380 8.380 8.341 0.039 RESID 167 (V): N 128.000 128.000 125.749 2.251 RESID 167 (V): HA 5.250 5.250 4.526 0.724 RESID 167 (V): C 176.000 176.000 173.683 2.317 RESID 167 (V): CA 60.610 60.610 60.498 0.112 RESID 167 (V): CB 33.900 33.900 34.528 -0.628 RESID 167 (V): H 8.710 8.710 7.825 0.885 RESID 168 (V): N 118.360 118.360 115.017 3.343 RESID 168 (V): HA 5.240 5.240 4.549 0.691 RESID 168 (V): C 172.800 172.800 174.907 -2.107 RESID 168 (V): CA 57.860 57.860 59.164 -1.304 RESID 168 (V): CB 35.350 35.350 33.920 1.430 RESID 168 (V): H 8.560 8.560 8.464 0.096 RESID 169 (S): N 106.720 106.720 115.289 -8.569 RESID 169 (S): HA 4.480 4.480 4.792 -0.312 RESID 169 (S): C 175.950 175.950 175.287 0.663 RESID 169 (S): CA 55.550 55.550 56.674 -1.124 RESID 169 (S): CB 64.980 64.980 65.604 -0.624 RESID 169 (S): H 8.600 8.600 8.704 -0.104 RESID 170 (R): N 129.620 129.620 126.016 3.604 RESID 170 (R): HA 4.710 4.710 4.214 0.496 RESID 170 (R): C 177.870 177.870 177.839 0.031 RESID 170 (R): CA 57.150 57.150 58.926 -1.776 RESID 170 (R): H 7.610 7.610 8.959 -1.349 RESID 171 (R): N 122.230 122.230 118.770 3.460 RESID 171 (R): HA 3.470 3.470 4.110 -0.640 RESID 171 (R): C 175.760 175.760 177.658 -1.898 RESID 171 (R): CA 59.430 59.430 58.870 0.560 RESID 171 (R): CB 30.410 30.410 29.564 0.846 RESID 171 (R): H 8.260 8.260 8.541 -0.281 RESID 172 (A): N 116.490 116.490 122.241 -5.751 RESID 172 (A): HA 4.050 4.050 4.144 -0.094 RESID 172 (A): C 179.480 179.480 179.689 -0.209 RESID 172 (A): CA 54.010 54.010 54.773 -0.763 RESID 172 (A): CB 18.890 18.890 18.098 0.792 RESID 172 (A): H 7.760 7.760 7.585 0.175 RESID 173 (V): N 116.440 116.440 119.877 -3.437 RESID 173 (V): HA 3.470 3.470 3.615 -0.145 RESID 173 (V): C 177.680 177.680 177.854 -0.174 RESID 173 (V): CA 65.080 65.080 66.412 -1.332 RESID 173 (V): CB 31.880 31.880 31.444 0.436 RESID 173 (V): H 7.210 7.210 7.722 -0.512 RESID 174 (I): N 119.790 119.790 116.317 3.473 RESID 174 (I): HA 3.680 3.680 3.744 -0.064 RESID 174 (I): C 178.310 178.310 177.654 0.656 RESID 174 (I): CA 63.770 63.770 64.649 -0.879 RESID 174 (I): CB 38.450 38.450 37.304 1.146 RESID 174 (I): H 7.160 7.160 7.779 -0.619 RESID 175 (E): N 117.810 117.810 120.250 -2.440 RESID 175 (E): HA 4.030 4.030 4.076 -0.046 RESID 175 (E): C 177.170 177.170 178.970 -1.800 RESID 175 (E): CA 57.190 57.190 59.049 -1.859 RESID 175 (E): CB 29.640 29.640 29.187 0.453 RESID 175 (E): H 8.250 8.250 8.359 -0.109 RESID 176 (S): N 114.300 114.300 115.400 -1.100 RESID 176 (S): HA 4.320 4.320 4.154 0.166 RESID 176 (S): C 174.930 174.930 176.667 -1.737 RESID 176 (S): CA 59.060 59.060 61.230 -2.170 RESID 176 (S): CB 63.640 63.640 62.994 0.646 RESID 176 (S): H 7.460 7.460 7.603 -0.143 RESID 177 (E): N 121.860 121.860 121.237 0.623 RESID 177 (E): HA 4.170 4.170 4.087 0.083 RESID 177 (E): C 176.340 176.340 178.228 -1.888 RESID 177 (E): CA 56.640 56.640 58.578 -1.938 RESID 177 (E): CB 29.750 29.750 29.630 0.120 RESID 177 (E): H 7.890 7.890 8.221 -0.331 RESID 178 (N): N 119.030 119.030 117.920 1.110 RESID 178 (N): HA 4.700 4.700 4.548 0.152 RESID 178 (N): C 174.230 174.230 176.607 -2.377 RESID 178 (N): CA 53.010 53.010 54.974 -1.964 RESID 178 (N): CB 39.080 39.080 38.788 0.292 RESID 178 (N): H 8.110 8.110 7.815 0.295 N HA C CA CB H RESID 90 (K): 0.422 ----- 0.469 ----- ----- -0.271 RESID 91 (R): 2.151 0.250 ----- 0.421 0.537 0.251 RESID 92 (H): ----- 1.476 0.855 ----- 0.361 ----- RESID 93 (E): 1.585 -0.314 0.645 1.136 -1.082 0.626 RESID 94 (A): -0.390 -0.165 0.574 0.372 0.181 0.815 RESID 95 (W): 0.446 -0.477 0.609 2.627 1.593 -0.145 RESID 96 (I): -0.043 0.150 1.904 -0.362 -0.356 0.447 RESID 97 (T): 2.724 -0.210 0.750 0.198 -0.335 -0.082 RESID 98 (L): 3.618 -0.349 -0.176 0.379 0.185 0.352 RESID 99 (E): -0.290 -0.371 -0.441 0.305 -0.349 0.369 RESID 100 (K): 2.069 -0.082 -0.753 0.133 -0.029 0.171 RESID 101 (A): -0.872 -0.005 1.012 0.337 -0.304 0.152 RESID 102 (Y): 0.780 0.129 -0.121 -1.673 1.035 0.855 RESID 103 (E): 1.487 -0.547 1.084 0.293 -0.136 0.394 RESID 104 (D): -1.033 -0.160 0.106 0.676 0.019 0.413 RESID 105 (A): 2.150 0.151 0.531 -0.459 -0.737 0.023 RESID 106 (E): -0.195 -0.255 0.609 0.975 -0.742 0.290 RESID 107 (T): 5.283 0.015 0.833 2.508 -0.381 0.669 RESID 108 (V): 1.410 0.077 0.883 -0.411 0.780 0.882 RESID 109 (T): -0.370 0.769 1.222 -1.733 0.757 -0.025 RESID 110 (G): -5.669 ----- -0.685 0.005 ----- 0.684 RESID 111 (V): -4.040 0.042 1.343 1.113 0.530 -0.152 RESID 112 (I): -2.492 -0.138 0.449 -0.042 1.341 1.099 RESID 113 (N): 1.229 0.197 -0.424 -1.151 -0.366 0.703 RESID 114 (G): -0.880 ----- -0.581 0.830 ----- 0.128 RESID 115 (K): -0.277 0.223 0.972 1.051 -0.667 0.303 RESID 116 (V): 1.438 0.076 -0.054 -0.168 1.742 0.206 RESID 117 (K): 0.234 -0.124 1.207 1.766 -0.231 -0.136 RESID 118 (G): 1.697 ----- 1.292 0.311 ----- 0.666 RESID 119 (G): 2.755 ----- -1.589 3.511 ----- 0.415 RESID 120 (F): 5.898 0.729 -0.053 -0.737 0.864 1.261 RESID 121 (T): -6.248 0.176 -0.073 -0.891 0.252 -0.063 RESID 122 (V): 2.576 0.146 -0.138 -0.801 0.696 0.537 RESID 123 (E): -0.458 -0.126 -0.166 -0.279 0.812 0.446 RESID 124 (L): -0.371 0.103 -0.878 -0.388 0.899 0.005 RESID 125 (N): 2.197 -0.230 -0.729 -0.103 0.011 0.373 RESID 126 (G): 1.329 ----- -0.720 -0.213 ----- -0.262 RESID 127 (I): 0.142 0.485 -0.731 -1.392 0.504 -0.095 RESID 128 (R): -1.124 -0.039 -0.256 0.326 0.315 -0.216 RESID 129 (A): -1.285 0.404 -0.588 -0.799 3.118 0.614 RESID 130 (F): 3.173 0.019 -1.062 -2.602 -0.671 0.355 RESID 131 (L): 3.823 -0.446 ----- -1.700 -0.738 0.152 RESID 132 (P): ----- -0.592 1.442 -0.617 ----- ----- RESID 133 (G): 0.377 ----- -1.209 0.864 ----- 0.687 RESID 134 (S): ----- 0.065 0.304 -1.128 -0.489 ----- RESID 135 (L): -0.783 -0.090 1.623 -0.623 ----- 0.527 RESID 136 (V): 5.875 -0.475 -2.541 1.528 -1.728 -0.227 RESID 137 (D): -4.243 -0.520 -0.674 -1.977 3.260 0.117 RESID 138 (V): -2.765 -0.190 ----- -0.230 -0.162 1.783 RESID 140 (P): ----- 0.020 -0.272 ----- ----- ----- RESID 141 (V): 7.843 -0.473 -0.394 1.269 -0.754 0.051 RESID 142 (R): -1.174 0.659 -1.337 -4.179 1.495 -1.071 RESID 143 (D): 0.222 -0.136 0.175 0.422 -0.089 -0.269 RESID 144 (T): -5.183 -0.608 -0.244 -1.651 -1.604 -0.534 RESID 145 (L): 1.885 0.579 1.354 0.522 0.037 -0.285 RESID 146 (H): 3.989 0.006 0.458 ----- ----- -0.166 RESID 147 (L): 1.770 0.009 0.447 -0.380 -1.753 0.041 RESID 148 (E): 1.993 -0.716 1.034 2.770 -1.796 0.375 RESID 149 (G): 0.285 ----- -0.568 0.094 ----- 0.271 RESID 150 (K): -3.144 0.146 -0.177 -1.412 0.674 -0.464 RESID 151 (E): -3.238 0.017 0.248 1.412 -0.278 -0.127 RESID 152 (L): 5.624 -0.287 -0.754 0.268 ----- 1.088 RESID 153 (E): -2.844 0.167 0.058 0.231 ----- -1.294 RESID 154 (F): -7.369 0.169 1.098 -0.147 2.991 0.320 RESID 155 (K): -4.297 0.116 1.180 -1.803 -2.167 -0.485 RESID 156 (V): -0.096 ----- 0.184 -1.133 -0.855 1.317 RESID 157 (I): -7.688 0.400 1.113 -0.386 -0.731 -0.244 RESID 158 (K): 2.794 -0.388 -1.128 0.335 -0.430 -0.498 RESID 159 (L): 6.404 -0.023 -0.453 -0.168 ----- -0.282 RESID 160 (D): -0.105 -0.059 -1.122 -1.571 2.872 0.151 RESID 161 (Q): 6.440 -0.858 0.530 0.017 -0.187 1.287 RESID 162 (K): -1.217 -0.324 0.155 0.040 -0.719 -0.181 RESID 163 (R): -1.763 -0.353 -0.367 -0.141 ----- -0.520 RESID 164 (N): 0.387 -0.267 -0.071 -0.741 -0.019 -0.360 RESID 165 (N): -0.740 0.120 -0.462 -0.835 -0.031 -0.233 RESID 166 (V): 4.590 0.220 0.859 -0.307 1.173 0.039 RESID 167 (V): 2.251 0.724 2.317 0.112 -0.628 0.885 RESID 168 (V): 3.343 0.691 -2.107 -1.304 1.430 0.096 RESID 169 (S): -8.569 -0.312 0.663 -1.124 -0.624 -0.104 RESID 170 (R): 3.604 0.496 0.031 -1.776 ----- -1.349 RESID 171 (R): 3.460 -0.640 -1.898 0.560 0.846 -0.281 RESID 172 (A): -5.751 -0.094 -0.209 -0.763 0.792 0.175 RESID 173 (V): -3.437 -0.145 -0.174 -1.332 0.436 -0.512 RESID 174 (I): 3.473 -0.064 0.656 -0.879 1.146 -0.619 RESID 175 (E): -2.440 -0.046 -1.800 -1.859 0.453 -0.109 RESID 176 (S): -1.100 0.166 -1.737 -2.170 0.646 -0.143 RESID 177 (E): 0.623 0.083 -1.888 -1.938 0.120 -0.331 RESID 178 (N): 1.110 0.152 -2.377 -1.964 0.292 0.295 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 84 Average Difference: -0.297 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 94 Average Difference: 0.021 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 86 Average Difference: 0.004 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 85 Average Difference: 0.237 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 72 Average Difference: -0.172 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 84 Average Difference: -0.143 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 4.075 0.085 RESID 89 (A): C 179.720 179.720 179.265 0.455 RESID 89 (A): CA 54.490 54.490 54.475 0.015 RESID 89 (A): CB 18.220 18.220 18.931 -0.711 RESID 90 (K): N 119.500 119.500 118.368 1.132 RESID 90 (K): C 179.090 179.090 178.558 0.532 RESID 90 (K): H 7.980 7.980 8.336 -0.356 RESID 91 (R): N 120.510 120.510 118.216 2.294 RESID 91 (R): HA 4.150 4.150 4.062 0.088 RESID 91 (R): CA 58.300 58.300 57.928 0.372 RESID 91 (R): CB 30.020 30.020 29.153 0.867 RESID 91 (R): H 8.010 8.010 8.396 -0.386 RESID 92 (H): HA 4.120 4.120 2.773 1.347 RESID 92 (H): C 177.360 177.360 176.325 1.035 RESID 92 (H): CB 29.870 29.870 29.690 0.180 RESID 93 (E): N 118.470 118.470 117.466 1.004 RESID 93 (E): HA 3.900 3.900 4.275 -0.375 RESID 93 (E): C 178.740 178.740 178.010 0.730 RESID 93 (E): CA 59.160 59.160 58.037 1.123 RESID 93 (E): CB 28.960 28.960 29.847 -0.887 RESID 93 (E): H 8.190 8.190 7.628 0.562 RESID 94 (A): N 123.080 123.080 123.139 -0.059 RESID 94 (A): HA 4.070 4.070 4.315 -0.245 RESID 94 (A): C 180.330 180.330 179.760 0.570 RESID 94 (A): CA 54.940 54.940 54.256 0.684 RESID 94 (A): CB 18.250 18.250 18.107 0.143 RESID 94 (A): H 8.090 8.090 7.254 0.836 RESID 95 (W): N 119.190 119.190 119.695 -0.505 RESID 95 (W): HA 4.040 4.040 4.458 -0.418 RESID 95 (W): C 178.590 178.590 177.803 0.787 RESID 95 (W): CA 61.000 61.000 58.622 2.378 RESID 95 (W): CB 29.160 29.160 27.822 1.338 RESID 95 (W): H 8.060 8.060 8.064 -0.004 RESID 96 (I): N 119.570 119.570 116.059 3.511 RESID 96 (I): HA 3.810 3.810 3.730 0.080 RESID 96 (I): C 179.300 179.300 177.356 1.944 RESID 96 (I): CA 64.540 64.540 64.604 -0.064 RESID 96 (I): CB 37.130 37.130 37.517 -0.387 RESID 96 (I): H 7.850 7.850 7.385 0.465 RESID 97 (T): N 117.030 117.030 114.853 2.177 RESID 97 (T): HA 3.830 3.830 4.122 -0.292 RESID 97 (T): C 177.080 177.080 176.781 0.299 RESID 97 (T): CA 66.430 66.430 65.474 0.956 RESID 97 (T): CB 68.450 68.450 69.209 -0.759 RESID 97 (T): H 7.900 7.900 7.997 -0.097 RESID 98 (L): N 123.110 123.110 118.937 4.173 RESID 98 (L): HA 3.930 3.930 3.990 -0.060 RESID 98 (L): C 178.160 178.160 178.423 -0.263 RESID 98 (L): CA 57.730 57.730 57.333 0.397 RESID 98 (L): CB 41.540 41.540 40.337 1.204 RESID 98 (L): H 7.830 7.830 7.743 0.087 RESID 99 (E): N 120.520 120.520 120.126 0.394 RESID 99 (E): HA 3.880 3.880 4.142 -0.262 RESID 99 (E): C 179.010 179.010 179.223 -0.213 RESID 99 (E): CA 59.920 59.920 59.885 0.035 RESID 99 (E): CB 29.350 29.350 29.180 0.170 RESID 99 (E): H 8.560 8.560 8.623 -0.063 RESID 100 (K): N 119.950 119.950 117.495 2.455 RESID 100 (K): HA 4.030 4.030 4.090 -0.060 RESID 100 (K): C 177.870 177.870 178.414 -0.544 RESID 100 (K): CA 58.570 58.570 58.545 0.025 RESID 100 (K): CB 31.720 31.720 31.973 -0.253 RESID 100 (K): H 7.800 7.800 7.663 0.137 RESID 101 (A): N 120.690 120.690 121.389 -0.699 RESID 101 (A): HA 4.020 4.020 4.048 -0.028 RESID 101 (A): C 180.990 180.990 179.925 1.065 RESID 101 (A): CA 55.120 55.120 54.660 0.460 RESID 101 (A): CB 17.580 17.580 17.906 -0.326 RESID 101 (A): H 7.800 7.800 7.505 0.295 RESID 102 (Y): N 118.440 118.440 117.689 0.751 RESID 102 (Y): HA 4.320 4.320 4.184 0.136 RESID 102 (Y): C 178.590 178.590 178.484 0.106 RESID 102 (Y): CA 59.810 59.810 60.416 -0.606 RESID 102 (Y): CB 38.690 38.690 37.292 1.398 RESID 102 (Y): H 8.580 8.580 7.394 1.186 RESID 103 (E): N 120.860 120.860 118.486 2.374 RESID 103 (E): HA 3.590 3.590 4.121 -0.531 RESID 103 (E): C 178.100 178.100 176.939 1.161 RESID 103 (E): CA 59.080 59.080 58.802 0.278 RESID 103 (E): CB 29.420 29.420 29.363 0.057 RESID 103 (E): H 8.290 8.290 7.868 0.422 RESID 104 (D): N 116.120 116.120 117.285 -1.165 RESID 104 (D): HA 4.610 4.610 4.658 -0.048 RESID 104 (D): C 174.970 174.970 175.050 -0.080 RESID 104 (D): CA 54.120 54.120 53.144 0.976 RESID 104 (D): CB 40.480 40.480 40.688 -0.208 RESID 104 (D): H 8.120 8.120 7.651 0.469 RESID 105 (A): N 123.330 123.330 119.761 3.569 RESID 105 (A): HA 4.150 4.150 4.154 -0.004 RESID 105 (A): C 177.130 177.130 176.444 0.686 RESID 105 (A): CA 52.640 52.640 53.009 -0.369 RESID 105 (A): CB 16.300 16.300 16.723 -0.423 RESID 105 (A): H 7.710 7.710 7.906 -0.196 RESID 106 (E): N 118.950 118.950 117.659 1.291 RESID 106 (E): HA 4.300 4.300 4.218 0.082 RESID 106 (E): C 176.730 176.730 176.218 0.512 RESID 106 (E): CA 55.440 55.440 56.436 -0.996 RESID 106 (E): CB 31.760 31.760 31.311 0.450 RESID 106 (E): H 8.440 8.440 7.826 0.614 RESID 107 (T): N 118.780 118.780 114.331 4.449 RESID 107 (T): HA 4.550 4.550 4.441 0.109 RESID 107 (T): C 174.250 174.250 174.039 0.211 RESID 107 (T): CA 62.360 62.360 61.035 1.325 RESID 107 (T): CB 69.390 69.390 69.645 -0.255 RESID 107 (T): H 8.740 8.740 8.241 0.499 RESID 108 (V): N 120.540 120.540 117.792 2.748 RESID 108 (V): HA 4.630 4.630 4.702 -0.072 RESID 108 (V): C 174.440 174.440 174.395 0.045 RESID 108 (V): CA 59.000 59.000 59.416 -0.416 RESID 108 (V): CB 34.650 34.650 35.325 -0.675 RESID 108 (V): H 9.040 9.040 8.078 0.962 RESID 109 (T): N 115.100 115.100 112.083 3.017 RESID 109 (T): HA 5.380 5.380 4.299 1.081 RESID 109 (T): C 174.580 174.580 173.466 1.114 RESID 109 (T): CA 60.410 60.410 61.094 -0.684 RESID 109 (T): CB 70.610 70.610 70.493 0.117 RESID 109 (T): H 8.170 8.170 8.170 0.000 RESID 110 (G): N 108.580 108.580 111.367 -2.787 RESID 110 (G): C 170.810 170.810 171.716 -0.906 RESID 110 (G): CA 45.380 45.380 45.016 0.364 RESID 110 (G): H 8.780 8.780 7.583 1.197 RESID 111 (V): N 116.930 116.930 121.352 -4.422 RESID 111 (V): HA 4.780 4.780 4.710 0.070 RESID 111 (V): C 176.060 176.060 175.115 0.945 RESID 111 (V): CA 59.770 59.770 59.164 0.606 RESID 111 (V): CB 35.750 35.750 34.510 1.240 RESID 111 (V): H 7.810 7.810 8.286 -0.476 RESID 112 (I): N 127.060 127.060 129.068 -2.008 RESID 112 (I): HA 4.230 4.230 4.179 0.051 RESID 112 (I): C 176.180 176.180 175.787 0.393 RESID 112 (I): CA 62.220 62.220 63.061 -0.841 RESID 112 (I): CB 37.480 37.480 36.508 0.973 RESID 112 (I): H 9.240 9.240 8.142 1.098 RESID 113 (N): N 127.510 127.510 126.520 0.990 RESID 113 (N): HA 4.940 4.940 4.761 0.179 RESID 113 (N): C 175.020 175.020 175.591 -0.571 RESID 113 (N): CA 52.290 52.290 53.525 -1.235 RESID 113 (N): CB 39.580 39.580 40.585 -1.005 RESID 113 (N): H 9.010 9.010 8.185 0.825 RESID 114 (G): N 107.150 107.150 107.790 -0.640 RESID 114 (G): C 171.360 171.360 172.421 -1.061 RESID 114 (G): CA 45.520 45.520 44.403 1.117 RESID 114 (G): H 7.620 7.620 7.759 -0.139 RESID 115 (K): N 121.670 121.670 121.359 0.311 RESID 115 (K): HA 4.590 4.590 4.279 0.311 RESID 115 (K): C 175.950 175.950 174.929 1.021 RESID 115 (K): CA 55.940 55.940 54.705 1.235 RESID 115 (K): CB 34.040 34.040 33.851 0.189 RESID 115 (K): H 8.550 8.550 8.159 0.391 RESID 116 (V): N 118.750 118.750 119.757 -1.007 RESID 116 (V): HA 4.470 4.470 4.397 0.073 RESID 116 (V): C 175.110 175.110 175.137 -0.027 RESID 116 (V): CA 59.030 59.030 59.297 -0.267 RESID 116 (V): CB 35.500 35.500 33.680 1.820 RESID 116 (V): H 8.070 8.070 7.921 0.149 RESID 117 (K): N 122.520 122.520 121.693 0.827 RESID 117 (K): HA 3.930 3.930 3.980 -0.050 RESID 117 (K): C 177.970 177.970 176.741 1.229 RESID 117 (K): CA 58.670 58.670 57.243 1.427 RESID 117 (K): CB 30.940 30.940 31.156 -0.216 RESID 117 (K): H 8.250 8.250 8.482 -0.232 RESID 118 (G): N 113.440 113.440 111.508 1.932 RESID 118 (G): C 175.540 175.540 173.822 1.718 RESID 118 (G): CA 45.200 45.200 45.187 0.013 RESID 118 (G): H 8.820 8.820 7.969 0.851 RESID 119 (G): N 109.130 109.130 106.482 2.648 RESID 119 (G): C 170.530 170.530 172.372 -1.842 RESID 119 (G): CA 46.840 46.840 43.422 3.418 RESID 119 (G): H 7.930 7.930 7.488 0.442 RESID 120 (F): N 123.370 123.370 117.712 5.658 RESID 120 (F): HA 5.270 5.270 4.666 0.604 RESID 120 (F): C 174.260 174.260 174.462 -0.202 RESID 120 (F): CA 56.340 56.340 57.101 -0.761 RESID 120 (F): CB 43.730 43.730 43.171 0.559 RESID 120 (F): H 8.820 8.820 8.704 0.116 RESID 121 (T): N 114.670 114.670 116.384 -1.714 RESID 121 (T): HA 5.000 5.000 4.768 0.232 RESID 121 (T): C 173.780 173.780 174.021 -0.241 RESID 121 (T): CA 60.500 60.500 60.658 -0.158 RESID 121 (T): CB 69.910 69.910 70.041 -0.131 RESID 121 (T): H 8.670 8.670 8.700 -0.030 RESID 122 (V): N 124.340 124.340 121.210 3.130 RESID 122 (V): HA 4.600 4.600 4.460 0.140 RESID 122 (V): C 174.240 174.240 173.777 0.463 RESID 122 (V): CA 59.300 59.300 61.523 -2.223 RESID 122 (V): CB 35.860 35.860 36.649 -0.789 RESID 122 (V): H 8.560 8.560 8.288 0.272 RESID 123 (E): N 126.950 126.950 126.658 0.292 RESID 123 (E): HA 4.610 4.610 4.859 -0.249 RESID 123 (E): C 175.840 175.840 175.929 -0.089 RESID 123 (E): CA 55.160 55.160 55.013 0.147 RESID 123 (E): CB 30.910 30.910 30.641 0.269 RESID 123 (E): H 8.950 8.950 8.396 0.554 RESID 124 (L): N 129.580 129.580 129.553 0.027 RESID 124 (L): HA 4.660 4.660 4.488 0.172 RESID 124 (L): C 175.350 175.350 176.180 -0.830 RESID 124 (L): CA 53.200 53.200 53.690 -0.489 RESID 124 (L): CB 42.190 42.190 41.246 0.944 RESID 124 (L): H 8.940 8.940 8.880 0.060 RESID 125 (N): N 121.880 121.880 119.909 1.971 RESID 125 (N): HA 4.190 4.190 4.406 -0.216 RESID 125 (N): C 174.690 174.690 175.050 -0.360 RESID 125 (N): CA 53.880 53.880 53.948 -0.068 RESID 125 (N): CB 37.250 37.250 37.091 0.159 RESID 125 (N): H 8.950 8.950 8.524 0.426 RESID 126 (G): N 103.140 103.140 103.619 -0.479 RESID 126 (G): C 173.680 173.680 174.672 -0.992 RESID 126 (G): CA 44.880 44.880 45.134 -0.254 RESID 126 (G): H 8.070 8.070 8.040 0.030 RESID 127 (I): N 122.120 122.120 122.276 -0.156 RESID 127 (I): HA 3.970 3.970 4.012 -0.042 RESID 127 (I): C 174.370 174.370 175.492 -1.122 RESID 127 (I): CA 59.530 59.530 60.748 -1.218 RESID 127 (I): CB 38.970 38.970 38.326 0.644 RESID 127 (I): H 7.380 7.380 7.990 -0.610 RESID 128 (R): N 126.630 126.630 125.173 1.457 RESID 128 (R): HA 4.640 4.640 4.821 -0.181 RESID 128 (R): C 174.720 174.720 175.221 -0.501 RESID 128 (R): CA 55.650 55.650 55.373 0.278 RESID 128 (R): CB 31.000 31.000 30.663 0.337 RESID 128 (R): H 8.170 8.170 8.512 -0.342 RESID 129 (A): N 127.320 127.320 127.377 -0.057 RESID 129 (A): HA 4.850 4.850 4.619 0.231 RESID 129 (A): C 174.970 174.970 175.913 -0.943 RESID 129 (A): CA 49.660 49.660 50.459 -0.799 RESID 129 (A): CB 24.390 24.390 21.601 2.789 RESID 129 (A): H 9.240 9.240 8.760 0.480 RESID 130 (F): N 121.060 121.060 120.196 0.864 RESID 130 (F): HA 5.160 5.160 4.809 0.351 RESID 130 (F): C 172.430 172.430 173.538 -1.108 RESID 130 (F): CA 55.000 55.000 56.701 -1.701 RESID 130 (F): CB 42.400 42.400 42.149 0.251 RESID 130 (F): H 8.660 8.660 8.487 0.173 RESID 131 (L): N 130.250 130.250 127.436 2.814 RESID 131 (L): HA 4.980 4.980 4.950 0.030 RESID 131 (L): CA 49.670 49.670 51.792 -2.122 RESID 131 (L): CB 44.330 44.330 44.540 -0.210 RESID 131 (L): H 8.550 8.550 8.761 -0.211 RESID 132 (P): HA 4.000 4.000 4.577 -0.577 RESID 132 (P): C 179.380 179.380 178.181 1.199 RESID 132 (P): CA 62.160 62.160 62.890 -0.730 RESID 133 (G): N 111.470 111.470 107.552 3.918 RESID 133 (G): C 175.590 175.590 176.829 -1.239 RESID 133 (G): CA 47.530 47.530 46.892 0.638 RESID 133 (G): H 9.140 9.140 8.777 0.363 RESID 134 (S): HA 4.350 4.350 4.362 -0.012 RESID 134 (S): C 175.280 175.280 174.958 0.322 RESID 134 (S): CA 59.210 59.210 60.372 -1.162 RESID 134 (S): CB 62.730 62.730 63.365 -0.635 RESID 135 (L): N 118.770 118.770 115.909 2.861 RESID 135 (L): HA 4.580 4.580 4.847 -0.267 RESID 135 (L): C 177.500 177.500 177.284 0.216 RESID 135 (L): CA 53.770 53.770 53.555 0.215 RESID 135 (L): H 8.030 8.030 7.508 0.522 RESID 136 (V): N 123.080 123.080 117.304 5.776 RESID 136 (V): HA 3.610 3.610 4.012 -0.402 RESID 136 (V): C 173.150 173.150 175.602 -2.452 RESID 136 (V): CA 65.220 65.220 64.055 1.165 RESID 136 (V): CB 32.020 32.020 32.102 -0.082 RESID 136 (V): H 7.550 7.550 7.450 0.100 RESID 137 (D): N 117.300 117.300 113.588 3.712 RESID 137 (D): HA 4.340 4.340 4.510 -0.170 RESID 137 (D): C 174.840 174.840 174.688 0.152 RESID 137 (D): CA 52.070 52.070 53.178 -1.108 RESID 137 (D): CB 44.460 44.460 41.414 3.046 RESID 137 (D): H 7.940 7.940 7.609 0.331 RESID 138 (V): N 116.750 116.750 122.509 -5.759 RESID 138 (V): HA 4.140 4.140 4.102 0.038 RESID 138 (V): CA 61.190 61.190 63.070 -1.880 RESID 138 (V): CB 33.330 33.330 32.429 0.901 RESID 138 (V): H 10.000 10.000 8.280 1.720 RESID 140 (P): HA 4.510 4.510 4.552 -0.042 RESID 140 (P): C 175.860 175.860 176.383 -0.523 RESID 141 (V): N 124.910 124.910 122.126 2.784 RESID 141 (V): HA 3.900 3.900 4.453 -0.553 RESID 141 (V): C 175.120 175.120 176.295 -1.175 RESID 141 (V): CA 62.720 62.720 59.826 2.894 RESID 141 (V): CB 31.870 31.870 35.018 -3.148 RESID 141 (V): H 8.110 8.110 8.229 -0.119 RESID 142 (R): N 119.730 119.730 120.844 -1.114 RESID 142 (R): HA 4.620 4.620 4.126 0.494 RESID 142 (R): C 173.520 173.520 175.959 -2.439 RESID 142 (R): CA 53.020 53.020 57.865 -4.845 RESID 142 (R): CB 30.480 30.480 29.966 0.514 RESID 142 (R): H 7.440 7.440 8.665 -1.225 RESID 143 (D): N 119.780 119.780 118.428 1.352 RESID 143 (D): HA 4.670 4.670 4.699 -0.029 RESID 143 (D): C 175.970 175.970 176.142 -0.172 RESID 143 (D): CA 54.030 54.030 53.645 0.385 RESID 143 (D): CB 41.730 41.730 41.066 0.664 RESID 143 (D): H 7.880 7.880 7.987 -0.107 RESID 144 (T): N 110.060 110.060 114.122 -4.062 RESID 144 (T): HA 4.110 4.110 4.378 -0.268 RESID 144 (T): C 175.730 175.730 174.695 1.035 RESID 144 (T): CA 61.520 61.520 61.031 0.489 RESID 144 (T): CB 68.610 68.610 68.838 -0.228 RESID 144 (T): H 8.030 8.030 8.555 -0.525 RESID 145 (L): N 124.820 124.820 123.650 1.170 RESID 145 (L): HA 4.700 4.700 4.293 0.407 RESID 145 (L): C 178.010 178.010 176.690 1.320 RESID 145 (L): CA 57.350 57.350 56.334 1.016 RESID 145 (L): CB 42.100 42.100 42.346 -0.246 RESID 145 (L): H 8.050 8.050 7.709 0.341 RESID 146 (H): N 116.310 116.310 116.291 0.019 RESID 146 (H): HA 4.540 4.540 4.454 0.086 RESID 146 (H): C 175.000 175.000 176.423 -1.423 RESID 146 (H): H 8.120 8.120 7.755 0.365 RESID 147 (L): N 120.320 120.320 119.897 0.423 RESID 147 (L): HA 4.070 4.070 3.630 0.440 RESID 147 (L): C 176.810 176.810 176.646 0.164 RESID 147 (L): CA 54.710 54.710 57.093 -2.383 RESID 147 (L): CB 41.960 41.960 41.984 -0.024 RESID 147 (L): H 7.620 7.620 7.594 0.026 RESID 148 (E): N 118.950 118.950 115.658 3.292 RESID 148 (E): HA 3.780 3.780 4.234 -0.454 RESID 148 (E): C 177.480 177.480 176.659 0.821 RESID 148 (E): CA 58.430 58.430 56.073 2.357 RESID 148 (E): CB 29.680 29.680 30.847 -1.167 RESID 148 (E): H 7.760 7.760 7.587 0.173 RESID 149 (G): N 111.070 111.070 110.431 0.639 RESID 149 (G): C 173.820 173.820 174.656 -0.836 RESID 149 (G): CA 45.530 45.530 45.133 0.397 RESID 149 (G): H 8.630 8.630 8.283 0.347 RESID 150 (K): N 119.380 119.380 122.636 -3.256 RESID 150 (K): HA 4.330 4.330 4.153 0.177 RESID 150 (K): C 175.110 175.110 175.398 -0.288 RESID 150 (K): CA 55.170 55.170 56.981 -1.811 RESID 150 (K): CB 33.550 33.550 33.056 0.494 RESID 150 (K): H 7.520 7.520 8.259 -0.739 RESID 151 (E): N 122.850 122.850 125.327 -2.477 RESID 151 (E): HA 4.470 4.470 4.557 -0.087 RESID 151 (E): C 175.510 175.510 175.436 0.074 RESID 151 (E): CA 56.340 56.340 55.028 1.312 RESID 151 (E): CB 30.010 30.010 29.978 0.032 RESID 151 (E): H 8.410 8.410 8.608 -0.198 RESID 152 (L): N 127.520 127.520 126.022 1.498 RESID 152 (L): HA 4.540 4.540 4.691 -0.151 RESID 152 (L): C 173.750 173.750 174.827 -1.077 RESID 152 (L): CA 52.820 52.820 53.366 -0.546 RESID 152 (L): H 8.850 8.850 7.985 0.865 RESID 153 (E): N 116.500 116.500 118.621 -2.121 RESID 153 (E): HA 4.580 4.580 4.099 0.481 RESID 153 (E): C 175.120 175.120 175.261 -0.141 RESID 153 (E): CA 55.160 55.160 55.564 -0.404 RESID 153 (E): H 7.110 7.110 8.535 -1.425 RESID 154 (F): N 115.150 115.150 119.661 -4.511 RESID 154 (F): HA 4.860 4.860 4.873 -0.013 RESID 154 (F): C 175.630 175.630 174.970 0.660 RESID 154 (F): CA 57.190 57.190 55.248 1.942 RESID 154 (F): CB 44.250 44.250 41.836 2.414 RESID 154 (F): H 8.910 8.910 8.318 0.592 RESID 155 (K): N 114.560 114.560 120.902 -6.342 RESID 155 (K): HA 4.710 4.710 4.631 0.079 RESID 155 (K): C 176.500 176.500 174.932 1.568 RESID 155 (K): CA 53.600 53.600 55.865 -2.265 RESID 155 (K): CB 33.960 33.960 34.462 -0.502 RESID 155 (K): H 8.100 8.100 8.677 -0.577 RESID 156 (V): N 124.530 124.530 126.710 -2.180 RESID 156 (V): C 175.630 175.630 175.722 -0.092 RESID 156 (V): CA 62.690 62.690 64.130 -1.440 RESID 156 (V): CB 31.600 31.600 31.981 -0.381 RESID 156 (V): H 9.920 9.920 8.341 1.579 RESID 157 (I): N 119.590 119.590 127.584 -7.994 RESID 157 (I): HA 4.720 4.720 4.076 0.644 RESID 157 (I): C 176.190 176.190 175.322 0.868 RESID 157 (I): CA 61.050 61.050 61.578 -0.527 RESID 157 (I): CB 39.170 39.170 38.456 0.714 RESID 157 (I): H 8.530 8.530 8.292 0.238 RESID 158 (K): N 122.460 122.460 117.214 5.246 RESID 158 (K): HA 4.200 4.200 4.448 -0.248 RESID 158 (K): C 173.000 173.000 174.110 -1.110 RESID 158 (K): CA 56.800 56.800 55.838 0.962 RESID 158 (K): CB 35.640 35.640 34.654 0.986 RESID 158 (K): H 7.600 7.600 7.983 -0.383 RESID 159 (L): N 125.430 125.430 119.839 5.591 RESID 159 (L): HA 4.620 4.620 4.521 0.099 RESID 159 (L): C 174.390 174.390 175.474 -1.084 RESID 159 (L): CA 54.510 54.510 54.524 -0.014 RESID 159 (L): H 7.950 7.950 8.149 -0.199 RESID 160 (D): N 124.740 124.740 122.330 2.410 RESID 160 (D): HA 4.670 4.670 4.954 -0.284 RESID 160 (D): C 176.020 176.020 176.000 0.020 RESID 160 (D): CA 52.620 52.620 53.510 -0.890 RESID 160 (D): CB 42.050 42.050 41.736 0.314 RESID 160 (D): H 8.760 8.760 8.314 0.446 RESID 161 (Q): N 126.490 126.490 123.692 2.798 RESID 161 (Q): HA 3.120 3.120 4.143 -1.023 RESID 161 (Q): C 178.280 178.280 177.082 1.198 RESID 161 (Q): CA 58.770 58.770 58.096 0.674 RESID 161 (Q): CB 27.840 27.840 28.591 -0.751 RESID 161 (Q): H 9.110 9.110 8.647 0.463 RESID 162 (K): N 119.150 119.150 119.836 -0.686 RESID 162 (K): HA 3.800 3.800 4.088 -0.288 RESID 162 (K): C 177.900 177.900 177.827 0.073 RESID 162 (K): CA 58.700 58.700 58.564 0.136 RESID 162 (K): CB 31.390 31.390 31.667 -0.277 RESID 162 (K): H 8.070 8.070 8.199 -0.129 RESID 163 (R): N 114.850 114.850 118.161 -3.311 RESID 163 (R): HA 4.150 4.150 4.207 -0.057 RESID 163 (R): C 174.750 174.750 175.681 -0.931 RESID 163 (R): CA 54.800 54.800 56.527 -1.727 RESID 163 (R): H 7.010 7.010 8.329 -1.319 RESID 164 (N): N 117.810 117.810 113.678 4.132 RESID 164 (N): HA 4.130 4.130 4.378 -0.248 RESID 164 (N): C 173.880 173.880 173.412 0.468 RESID 164 (N): CA 53.960 53.960 54.239 -0.279 RESID 164 (N): CB 37.530 37.530 36.585 0.945 RESID 164 (N): H 7.750 7.750 8.132 -0.382 RESID 165 (N): N 116.170 116.170 117.020 -0.850 RESID 165 (N): HA 5.060 5.060 4.952 0.108 RESID 165 (N): C 172.990 172.990 173.093 -0.103 RESID 165 (N): CA 52.440 52.440 52.796 -0.356 RESID 165 (N): CB 41.820 41.820 41.745 0.075 RESID 165 (N): H 8.020 8.020 7.915 0.105 RESID 166 (V): N 124.790 124.790 124.448 0.342 RESID 166 (V): HA 4.500 4.500 4.351 0.149 RESID 166 (V): C 174.190 174.190 174.294 -0.104 RESID 166 (V): CA 61.030 61.030 60.623 0.407 RESID 166 (V): CB 34.620 34.620 33.252 1.368 RESID 166 (V): H 8.380 8.380 8.451 -0.071 RESID 167 (V): N 128.000 128.000 122.292 5.708 RESID 167 (V): HA 5.250 5.250 4.500 0.750 RESID 167 (V): C 176.000 176.000 174.466 1.534 RESID 167 (V): CA 60.610 60.610 59.267 1.343 RESID 167 (V): CB 33.900 33.900 35.069 -1.169 RESID 167 (V): H 8.710 8.710 7.898 0.812 RESID 168 (V): N 118.360 118.360 115.174 3.186 RESID 168 (V): HA 5.240 5.240 4.532 0.708 RESID 168 (V): C 172.800 172.800 175.463 -2.663 RESID 168 (V): CA 57.860 57.860 59.355 -1.495 RESID 168 (V): CB 35.350 35.350 33.390 1.960 RESID 168 (V): H 8.560 8.560 7.765 0.795 RESID 169 (S): N 106.720 106.720 117.180 -10.460 RESID 169 (S): HA 4.480 4.480 4.431 0.049 RESID 169 (S): C 175.950 175.950 174.644 1.306 RESID 169 (S): CA 55.550 55.550 58.401 -2.851 RESID 169 (S): CB 64.980 64.980 64.401 0.579 RESID 169 (S): H 8.600 8.600 8.465 0.135 RESID 170 (R): N 129.620 129.620 121.824 7.796 RESID 170 (R): HA 4.710 4.710 4.430 0.280 RESID 170 (R): C 177.870 177.870 177.318 0.552 RESID 170 (R): CA 57.150 57.150 56.869 0.281 RESID 170 (R): H 7.610 7.610 8.535 -0.925 RESID 171 (R): N 122.230 122.230 120.040 2.190 RESID 171 (R): HA 3.470 3.470 4.265 -0.795 RESID 171 (R): C 175.760 175.760 177.579 -1.819 RESID 171 (R): CA 59.430 59.430 57.831 1.599 RESID 171 (R): CB 30.410 30.410 30.377 0.034 RESID 171 (R): H 8.260 8.260 8.473 -0.213 RESID 172 (A): N 116.490 116.490 122.316 -5.826 RESID 172 (A): HA 4.050 4.050 4.271 -0.221 RESID 172 (A): C 179.480 179.480 178.821 0.659 RESID 172 (A): CA 54.010 54.010 54.377 -0.367 RESID 172 (A): CB 18.890 18.890 18.370 0.519 RESID 172 (A): H 7.760 7.760 7.524 0.236 RESID 173 (V): N 116.440 116.440 119.461 -3.021 RESID 173 (V): HA 3.470 3.470 3.865 -0.395 RESID 173 (V): C 177.680 177.680 177.049 0.631 RESID 173 (V): CA 65.080 65.080 64.061 1.019 RESID 173 (V): CB 31.880 31.880 31.270 0.610 RESID 173 (V): H 7.210 7.210 8.073 -0.863 RESID 174 (I): N 119.790 119.790 115.537 4.253 RESID 174 (I): HA 3.680 3.680 3.771 -0.091 RESID 174 (I): C 178.310 178.310 177.058 1.252 RESID 174 (I): CA 63.770 63.770 64.227 -0.457 RESID 174 (I): CB 38.450 38.450 37.413 1.037 RESID 174 (I): H 7.160 7.160 7.349 -0.189 RESID 175 (E): N 117.810 117.810 118.241 -0.431 RESID 175 (E): HA 4.030 4.030 4.136 -0.106 RESID 175 (E): C 177.170 177.170 178.143 -0.973 RESID 175 (E): CA 57.190 57.190 58.512 -1.322 RESID 175 (E): CB 29.640 29.640 29.729 -0.089 RESID 175 (E): H 8.250 8.250 7.993 0.257 RESID 176 (S): N 114.300 114.300 114.970 -0.670 RESID 176 (S): HA 4.320 4.320 4.294 0.026 RESID 176 (S): C 174.930 174.930 176.909 -1.979 RESID 176 (S): CA 59.060 59.060 60.535 -1.475 RESID 176 (S): CB 63.640 63.640 62.820 0.820 RESID 176 (S): H 7.460 7.460 7.405 0.055 RESID 177 (E): N 121.860 121.860 119.952 1.908 RESID 177 (E): HA 4.170 4.170 4.144 0.026 RESID 177 (E): C 176.340 176.340 176.742 -0.402 RESID 177 (E): CA 56.640 56.640 58.846 -2.206 RESID 177 (E): CB 29.750 29.750 29.945 -0.195 RESID 177 (E): H 7.890 7.890 8.189 -0.299 RESID 178 (N): N 119.030 119.030 116.468 2.562 RESID 178 (N): HA 4.700 4.700 4.893 -0.193 RESID 178 (N): C 174.230 174.230 174.943 -0.713 RESID 178 (N): CA 53.010 53.010 52.003 1.007 RESID 178 (N): CB 39.080 39.080 38.831 0.249 RESID 178 (N): H 8.110 8.110 7.684 0.426 N HA C CA CB H RESID 90 (K): 1.132 ----- 0.532 ----- ----- -0.356 RESID 91 (R): 2.294 0.088 ----- 0.372 0.867 -0.386 RESID 92 (H): ----- 1.347 1.035 ----- 0.180 ----- RESID 93 (E): 1.004 -0.375 0.730 1.123 -0.887 0.562 RESID 94 (A): -0.059 -0.245 0.570 0.684 0.143 0.836 RESID 95 (W): -0.505 -0.418 0.787 2.378 1.338 -0.004 RESID 96 (I): 3.511 0.080 1.944 -0.064 -0.387 0.465 RESID 97 (T): 2.177 -0.292 0.299 0.956 -0.759 -0.097 RESID 98 (L): 4.173 -0.060 -0.263 0.397 1.204 0.087 RESID 99 (E): 0.394 -0.262 -0.213 0.035 0.170 -0.063 RESID 100 (K): 2.455 -0.060 -0.544 0.025 -0.253 0.137 RESID 101 (A): -0.699 -0.028 1.065 0.460 -0.326 0.295 RESID 102 (Y): 0.751 0.136 0.106 -0.606 1.398 1.186 RESID 103 (E): 2.374 -0.531 1.161 0.278 0.057 0.422 RESID 104 (D): -1.165 -0.048 -0.080 0.976 -0.208 0.469 RESID 105 (A): 3.569 -0.004 0.686 -0.369 -0.423 -0.196 RESID 106 (E): 1.291 0.082 0.512 -0.996 0.450 0.614 RESID 107 (T): 4.449 0.109 0.211 1.325 -0.255 0.499 RESID 108 (V): 2.748 -0.072 0.045 -0.416 -0.675 0.962 RESID 109 (T): 3.017 1.081 1.114 -0.684 0.117 0.000 RESID 110 (G): -2.787 ----- -0.906 0.364 ----- 1.197 RESID 111 (V): -4.422 0.070 0.945 0.606 1.240 -0.476 RESID 112 (I): -2.008 0.051 0.393 -0.841 0.973 1.098 RESID 113 (N): 0.990 0.179 -0.571 -1.235 -1.005 0.825 RESID 114 (G): -0.640 ----- -1.061 1.117 ----- -0.139 RESID 115 (K): 0.311 0.311 1.021 1.235 0.189 0.391 RESID 116 (V): -1.007 0.073 -0.027 -0.267 1.820 0.149 RESID 117 (K): 0.827 -0.050 1.229 1.427 -0.216 -0.232 RESID 118 (G): 1.932 ----- 1.718 0.013 ----- 0.851 RESID 119 (G): 2.648 ----- -1.842 3.418 ----- 0.442 RESID 120 (F): 5.658 0.604 -0.202 -0.761 0.559 0.116 RESID 121 (T): -1.714 0.232 -0.241 -0.158 -0.131 -0.030 RESID 122 (V): 3.130 0.140 0.463 -2.223 -0.789 0.272 RESID 123 (E): 0.292 -0.249 -0.089 0.147 0.269 0.554 RESID 124 (L): 0.027 0.172 -0.830 -0.489 0.944 0.060 RESID 125 (N): 1.971 -0.216 -0.360 -0.068 0.159 0.426 RESID 126 (G): -0.479 ----- -0.992 -0.254 ----- 0.030 RESID 127 (I): -0.156 -0.042 -1.122 -1.218 0.644 -0.610 RESID 128 (R): 1.457 -0.181 -0.501 0.278 0.337 -0.342 RESID 129 (A): -0.057 0.231 -0.943 -0.799 2.789 0.480 RESID 130 (F): 0.864 0.351 -1.108 -1.701 0.251 0.173 RESID 131 (L): 2.814 0.030 ----- -2.122 -0.210 -0.211 RESID 132 (P): ----- -0.577 1.199 -0.730 ----- ----- RESID 133 (G): 3.918 ----- -1.239 0.638 ----- 0.363 RESID 134 (S): ----- -0.012 0.322 -1.162 -0.635 ----- RESID 135 (L): 2.861 -0.267 0.216 0.215 ----- 0.522 RESID 136 (V): 5.776 -0.402 -2.452 1.165 -0.082 0.100 RESID 137 (D): 3.712 -0.170 0.152 -1.108 3.046 0.331 RESID 138 (V): -5.759 0.038 ----- -1.880 0.901 1.720 RESID 140 (P): ----- -0.042 -0.523 ----- ----- ----- RESID 141 (V): 2.784 -0.553 -1.175 2.894 -3.148 -0.119 RESID 142 (R): -1.114 0.494 -2.439 -4.845 0.514 -1.225 RESID 143 (D): 1.352 -0.029 -0.172 0.385 0.664 -0.107 RESID 144 (T): -4.062 -0.268 1.035 0.489 -0.228 -0.525 RESID 145 (L): 1.170 0.407 1.320 1.016 -0.246 0.341 RESID 146 (H): 0.019 0.086 -1.423 ----- ----- 0.365 RESID 147 (L): 0.423 0.440 0.164 -2.383 -0.024 0.026 RESID 148 (E): 3.292 -0.454 0.821 2.357 -1.167 0.173 RESID 149 (G): 0.639 ----- -0.836 0.397 ----- 0.347 RESID 150 (K): -3.256 0.177 -0.288 -1.811 0.494 -0.739 RESID 151 (E): -2.477 -0.087 0.074 1.312 0.032 -0.198 RESID 152 (L): 1.498 -0.151 -1.077 -0.546 ----- 0.865 RESID 153 (E): -2.121 0.481 -0.141 -0.404 ----- -1.425 RESID 154 (F): -4.511 -0.013 0.660 1.942 2.414 0.592 RESID 155 (K): -6.342 0.079 1.568 -2.265 -0.502 -0.577 RESID 156 (V): -2.180 ----- -0.092 -1.440 -0.381 1.579 RESID 157 (I): -7.994 0.644 0.868 -0.527 0.714 0.238 RESID 158 (K): 5.246 -0.248 -1.110 0.962 0.986 -0.383 RESID 159 (L): 5.591 0.099 -1.084 -0.014 ----- -0.199 RESID 160 (D): 2.410 -0.284 0.020 -0.890 0.314 0.446 RESID 161 (Q): 2.798 -1.023 1.198 0.674 -0.751 0.463 RESID 162 (K): -0.686 -0.288 0.073 0.136 -0.277 -0.129 RESID 163 (R): -3.311 -0.057 -0.931 -1.727 ----- -1.319 RESID 164 (N): 4.132 -0.248 0.468 -0.279 0.945 -0.382 RESID 165 (N): -0.850 0.108 -0.103 -0.356 0.075 0.105 RESID 166 (V): 0.342 0.149 -0.104 0.407 1.368 -0.071 RESID 167 (V): 5.708 0.750 1.534 1.343 -1.169 0.812 RESID 168 (V): 3.186 0.708 -2.663 -1.495 1.960 0.795 RESID 169 (S): -10.460 0.049 1.306 -2.851 0.579 0.135 RESID 170 (R): 7.796 0.280 0.552 0.281 ----- -0.925 RESID 171 (R): 2.190 -0.795 -1.819 1.599 0.034 -0.213 RESID 172 (A): -5.826 -0.221 0.659 -0.367 0.519 0.236 RESID 173 (V): -3.021 -0.395 0.631 1.019 0.610 -0.863 RESID 174 (I): 4.253 -0.091 1.252 -0.457 1.037 -0.189 RESID 175 (E): -0.431 -0.106 -0.973 -1.322 -0.089 0.257 RESID 176 (S): -0.670 0.026 -1.979 -1.475 0.820 0.055 RESID 177 (E): 1.908 0.026 -0.402 -2.206 -0.195 -0.299 RESID 178 (N): 2.562 -0.193 -0.713 1.007 0.249 0.426 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 84 Average Difference: -0.632 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 94 Average Difference: 0.008 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 86 Average Difference: 0.029 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 85 Average Difference: 0.117 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 72 Average Difference: -0.253 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 84 Average Difference: -0.141 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 89 (A): HA 4.160 4.160 3.961 0.199 RESID 89 (A): C 179.720 179.720 179.882 -0.162 RESID 89 (A): CA 54.490 54.490 54.737 -0.247 RESID 89 (A): CB 18.220 18.220 18.173 0.047 RESID 90 (K): N 119.500 119.500 116.936 2.564 RESID 90 (K): C 179.090 179.090 178.954 0.136 RESID 90 (K): H 7.980 7.980 8.334 -0.354 RESID 91 (R): N 120.510 120.510 117.546 2.964 RESID 91 (R): HA 4.150 4.150 4.206 -0.056 RESID 91 (R): CA 58.300 58.300 57.115 1.185 RESID 91 (R): CB 30.020 30.020 29.883 0.137 RESID 91 (R): H 8.010 8.010 7.452 0.558 RESID 92 (H): HA 4.120 4.120 2.204 1.916 RESID 92 (H): C 177.360 177.360 175.842 1.518 RESID 92 (H): CB 29.870 29.870 29.253 0.617 RESID 93 (E): N 118.470 118.470 117.549 0.921 RESID 93 (E): HA 3.900 3.900 4.222 -0.322 RESID 93 (E): C 178.740 178.740 177.793 0.947 RESID 93 (E): CA 59.160 59.160 58.321 0.839 RESID 93 (E): CB 28.960 28.960 29.709 -0.749 RESID 93 (E): H 8.190 8.190 7.805 0.385 RESID 94 (A): N 123.080 123.080 123.120 -0.040 RESID 94 (A): HA 4.070 4.070 4.286 -0.216 RESID 94 (A): C 180.330 180.330 179.910 0.420 RESID 94 (A): CA 54.940 54.940 54.227 0.713 RESID 94 (A): CB 18.250 18.250 17.904 0.346 RESID 94 (A): H 8.090 8.090 7.405 0.685 RESID 95 (W): N 119.190 119.190 119.627 -0.437 RESID 95 (W): HA 4.040 4.040 4.390 -0.350 RESID 95 (W): C 178.590 178.590 177.755 0.835 RESID 95 (W): CA 61.000 61.000 58.843 2.157 RESID 95 (W): CB 29.160 29.160 27.801 1.359 RESID 95 (W): H 8.060 8.060 7.643 0.417 RESID 96 (I): N 119.570 119.570 115.477 4.093 RESID 96 (I): HA 3.810 3.810 3.731 0.079 RESID 96 (I): C 179.300 179.300 177.415 1.885 RESID 96 (I): CA 64.540 64.540 64.649 -0.109 RESID 96 (I): CB 37.130 37.130 37.445 -0.315 RESID 96 (I): H 7.850 7.850 7.395 0.455 RESID 97 (T): N 117.030 117.030 111.580 5.450 RESID 97 (T): HA 3.830 3.830 4.281 -0.451 RESID 97 (T): C 177.080 177.080 176.246 0.834 RESID 97 (T): CA 66.430 66.430 64.474 1.956 RESID 97 (T): CB 68.450 68.450 69.790 -1.340 RESID 97 (T): H 7.900 7.900 7.946 -0.046 RESID 98 (L): N 123.110 123.110 123.730 -0.620 RESID 98 (L): HA 3.930 3.930 4.169 -0.239 RESID 98 (L): C 178.160 178.160 177.884 0.276 RESID 98 (L): CA 57.730 57.730 57.399 0.331 RESID 98 (L): CB 41.540 41.540 41.629 -0.089 RESID 98 (L): H 7.830 7.830 7.605 0.225 RESID 99 (E): N 120.520 120.520 119.098 1.422 RESID 99 (E): HA 3.880 3.880 4.007 -0.127 RESID 99 (E): C 179.010 179.010 179.387 -0.377 RESID 99 (E): CA 59.920 59.920 59.481 0.439 RESID 99 (E): CB 29.350 29.350 29.263 0.087 RESID 99 (E): H 8.560 8.560 7.958 0.602 RESID 100 (K): N 119.950 119.950 118.229 1.721 RESID 100 (K): HA 4.030 4.030 4.198 -0.168 RESID 100 (K): C 177.870 177.870 178.805 -0.935 RESID 100 (K): CA 58.570 58.570 57.908 0.662 RESID 100 (K): CB 31.720 31.720 31.616 0.104 RESID 100 (K): H 7.800 7.800 8.094 -0.294 RESID 101 (A): N 120.690 120.690 123.121 -2.431 RESID 101 (A): HA 4.020 4.020 4.089 -0.069 RESID 101 (A): C 180.990 180.990 178.872 2.118 RESID 101 (A): CA 55.120 55.120 54.833 0.287 RESID 101 (A): CB 17.580 17.580 18.112 -0.532 RESID 101 (A): H 7.800 7.800 7.665 0.135 RESID 102 (Y): N 118.440 118.440 119.840 -1.400 RESID 102 (Y): HA 4.320 4.320 4.178 0.142 RESID 102 (Y): C 178.590 178.590 177.738 0.852 RESID 102 (Y): CA 59.810 59.810 59.685 0.125 RESID 102 (Y): CB 38.690 38.690 37.879 0.811 RESID 102 (Y): H 8.580 8.580 7.826 0.754 RESID 103 (E): N 120.860 120.860 118.735 2.125 RESID 103 (E): HA 3.590 3.590 3.831 -0.241 RESID 103 (E): C 178.100 178.100 177.304 0.796 RESID 103 (E): CA 59.080 59.080 58.689 0.391 RESID 103 (E): CB 29.420 29.420 29.466 -0.046 RESID 103 (E): H 8.290 8.290 7.597 0.693 RESID 104 (D): N 116.120 116.120 116.888 -0.768 RESID 104 (D): HA 4.610 4.610 4.575 0.035 RESID 104 (D): C 174.970 174.970 175.285 -0.315 RESID 104 (D): CA 54.120 54.120 54.123 -0.003 RESID 104 (D): CB 40.480 40.480 41.934 -1.454 RESID 104 (D): H 8.120 8.120 7.898 0.222 RESID 105 (A): N 123.330 123.330 120.318 3.012 RESID 105 (A): HA 4.150 4.150 3.990 0.160 RESID 105 (A): C 177.130 177.130 176.039 1.091 RESID 105 (A): CA 52.640 52.640 52.701 -0.061 RESID 105 (A): CB 16.300 16.300 16.989 -0.689 RESID 105 (A): H 7.710 7.710 7.308 0.402 RESID 106 (E): N 118.950 118.950 117.872 1.078 RESID 106 (E): HA 4.300 4.300 4.251 0.049 RESID 106 (E): C 176.730 176.730 176.329 0.401 RESID 106 (E): CA 55.440 55.440 57.008 -1.568 RESID 106 (E): CB 31.760 31.760 30.811 0.949 RESID 106 (E): H 8.440 8.440 8.247 0.193 RESID 107 (T): N 118.780 118.780 115.082 3.698 RESID 107 (T): HA 4.550 4.550 4.401 0.149 RESID 107 (T): C 174.250 174.250 174.097 0.153 RESID 107 (T): CA 62.360 62.360 61.011 1.349 RESID 107 (T): CB 69.390 69.390 69.328 0.062 RESID 107 (T): H 8.740 8.740 8.164 0.576 RESID 108 (V): N 120.540 120.540 118.555 1.985 RESID 108 (V): HA 4.630 4.630 4.670 -0.040 RESID 108 (V): C 174.440 174.440 173.582 0.858 RESID 108 (V): CA 59.000 59.000 60.363 -1.363 RESID 108 (V): CB 34.650 34.650 34.525 0.125 RESID 108 (V): H 9.040 9.040 8.362 0.678 RESID 109 (T): N 115.100 115.100 114.621 0.479 RESID 109 (T): HA 5.380 5.380 4.568 0.812 RESID 109 (T): C 174.580 174.580 173.727 0.853 RESID 109 (T): CA 60.410 60.410 61.217 -0.807 RESID 109 (T): CB 70.610 70.610 70.347 0.263 RESID 109 (T): H 8.170 8.170 8.229 -0.059 RESID 110 (G): N 108.580 108.580 114.591 -6.011 RESID 110 (G): C 170.810 170.810 172.218 -1.408 RESID 110 (G): CA 45.380 45.380 44.339 1.042 RESID 110 (G): H 8.780 8.780 8.026 0.754 RESID 111 (V): N 116.930 116.930 121.897 -4.967 RESID 111 (V): HA 4.780 4.780 4.626 0.154 RESID 111 (V): C 176.060 176.060 176.007 0.053 RESID 111 (V): CA 59.770 59.770 61.213 -1.443 RESID 111 (V): CB 35.750 35.750 35.388 0.362 RESID 111 (V): H 7.810 7.810 7.711 0.099 RESID 112 (I): N 127.060 127.060 128.256 -1.196 RESID 112 (I): HA 4.230 4.230 4.103 0.127 RESID 112 (I): C 176.180 176.180 175.384 0.796 RESID 112 (I): CA 62.220 62.220 63.224 -1.004 RESID 112 (I): CB 37.480 37.480 36.495 0.985 RESID 112 (I): H 9.240 9.240 8.121 1.119 RESID 113 (N): N 127.510 127.510 125.842 1.668 RESID 113 (N): HA 4.940 4.940 4.778 0.162 RESID 113 (N): C 175.020 175.020 175.416 -0.396 RESID 113 (N): CA 52.290 52.290 53.221 -0.931 RESID 113 (N): CB 39.580 39.580 40.586 -1.006 RESID 113 (N): H 9.010 9.010 8.075 0.935 RESID 114 (G): N 107.150 107.150 108.009 -0.859 RESID 114 (G): C 171.360 171.360 172.197 -0.837 RESID 114 (G): CA 45.520 45.520 44.440 1.080 RESID 114 (G): H 7.620 7.620 7.540 0.080 RESID 115 (K): N 121.670 121.670 122.138 -0.468 RESID 115 (K): HA 4.590 4.590 4.357 0.233 RESID 115 (K): C 175.950 175.950 174.821 1.129 RESID 115 (K): CA 55.940 55.940 54.714 1.226 RESID 115 (K): CB 34.040 34.040 34.139 -0.099 RESID 115 (K): H 8.550 8.550 8.198 0.352 RESID 116 (V): N 118.750 118.750 119.163 -0.413 RESID 116 (V): HA 4.470 4.470 4.408 0.062 RESID 116 (V): C 175.110 175.110 175.000 0.110 RESID 116 (V): CA 59.030 59.030 58.854 0.176 RESID 116 (V): CB 35.500 35.500 34.303 1.197 RESID 116 (V): H 8.070 8.070 7.856 0.214 RESID 117 (K): N 122.520 122.520 122.145 0.375 RESID 117 (K): HA 3.930 3.930 4.081 -0.151 RESID 117 (K): C 177.970 177.970 177.068 0.902 RESID 117 (K): CA 58.670 58.670 57.154 1.516 RESID 117 (K): CB 30.940 30.940 30.790 0.150 RESID 117 (K): H 8.250 8.250 8.470 -0.220 RESID 118 (G): N 113.440 113.440 112.156 1.284 RESID 118 (G): C 175.540 175.540 174.239 1.301 RESID 118 (G): CA 45.200 45.200 45.032 0.168 RESID 118 (G): H 8.820 8.820 8.133 0.687 RESID 119 (G): N 109.130 109.130 106.292 2.838 RESID 119 (G): C 170.530 170.530 172.086 -1.556 RESID 119 (G): CA 46.840 46.840 43.395 3.445 RESID 119 (G): H 7.930 7.930 7.502 0.428 RESID 120 (F): N 123.370 123.370 117.306 6.064 RESID 120 (F): HA 5.270 5.270 4.580 0.690 RESID 120 (F): C 174.260 174.260 174.322 -0.062 RESID 120 (F): CA 56.340 56.340 57.168 -0.828 RESID 120 (F): CB 43.730 43.730 42.933 0.797 RESID 120 (F): H 8.820 8.820 7.242 1.578 RESID 121 (T): N 114.670 114.670 119.040 -4.370 RESID 121 (T): HA 5.000 5.000 5.057 -0.057 RESID 121 (T): C 173.780 173.780 173.917 -0.137 RESID 121 (T): CA 60.500 60.500 60.950 -0.450 RESID 121 (T): CB 69.910 69.910 70.091 -0.181 RESID 121 (T): H 8.670 8.670 8.725 -0.055 RESID 122 (V): N 124.340 124.340 120.653 3.687 RESID 122 (V): HA 4.600 4.600 4.418 0.182 RESID 122 (V): C 174.240 174.240 174.075 0.165 RESID 122 (V): CA 59.300 59.300 61.146 -1.846 RESID 122 (V): CB 35.860 35.860 35.661 0.199 RESID 122 (V): H 8.560 8.560 8.067 0.493 RESID 123 (E): N 126.950 126.950 126.268 0.682 RESID 123 (E): HA 4.610 4.610 4.930 -0.320 RESID 123 (E): C 175.840 175.840 175.608 0.232 RESID 123 (E): CA 55.160 55.160 55.015 0.145 RESID 123 (E): CB 30.910 30.910 30.871 0.039 RESID 123 (E): H 8.950 8.950 8.470 0.480 RESID 124 (L): N 129.580 129.580 128.573 1.007 RESID 124 (L): HA 4.660 4.660 4.652 0.008 RESID 124 (L): C 175.350 175.350 176.304 -0.954 RESID 124 (L): CA 53.200 53.200 53.637 -0.437 RESID 124 (L): CB 42.190 42.190 41.397 0.793 RESID 124 (L): H 8.940 8.940 8.910 0.030 RESID 125 (N): N 121.880 121.880 120.111 1.769 RESID 125 (N): HA 4.190 4.190 4.382 -0.192 RESID 125 (N): C 174.690 174.690 175.415 -0.725 RESID 125 (N): CA 53.880 53.880 54.071 -0.191 RESID 125 (N): CB 37.250 37.250 37.029 0.221 RESID 125 (N): H 8.950 8.950 8.607 0.343 RESID 126 (G): N 103.140 103.140 103.309 -0.169 RESID 126 (G): C 173.680 173.680 174.382 -0.702 RESID 126 (G): CA 44.880 44.880 44.972 -0.092 RESID 126 (G): H 8.070 8.070 8.241 -0.171 RESID 127 (I): N 122.120 122.120 122.167 -0.047 RESID 127 (I): HA 3.970 3.970 4.081 -0.111 RESID 127 (I): C 174.370 174.370 175.372 -1.002 RESID 127 (I): CA 59.530 59.530 59.841 -0.311 RESID 127 (I): CB 38.970 38.970 37.987 0.983 RESID 127 (I): H 7.380 7.380 7.484 -0.104 RESID 128 (R): N 126.630 126.630 124.010 2.620 RESID 128 (R): HA 4.640 4.640 5.263 -0.623 RESID 128 (R): C 174.720 174.720 175.109 -0.389 RESID 128 (R): CA 55.650 55.650 54.923 0.727 RESID 128 (R): CB 31.000 31.000 32.761 -1.761 RESID 128 (R): H 8.170 8.170 8.517 -0.347 RESID 129 (A): N 127.320 127.320 125.854 1.466 RESID 129 (A): HA 4.850 4.850 5.049 -0.199 RESID 129 (A): C 174.970 174.970 175.132 -0.162 RESID 129 (A): CA 49.660 49.660 49.565 0.096 RESID 129 (A): CB 24.390 24.390 21.784 2.606 RESID 129 (A): H 9.240 9.240 8.417 0.823 RESID 130 (F): N 121.060 121.060 118.625 2.435 RESID 130 (F): HA 5.160 5.160 5.383 -0.223 RESID 130 (F): C 172.430 172.430 173.739 -1.309 RESID 130 (F): CA 55.000 55.000 56.793 -1.793 RESID 130 (F): CB 42.400 42.400 42.823 -0.423 RESID 130 (F): H 8.660 8.660 8.329 0.331 RESID 131 (L): N 130.250 130.250 123.032 7.218 RESID 131 (L): HA 4.980 4.980 5.167 -0.187 RESID 131 (L): CA 49.670 49.670 51.189 -1.519 RESID 131 (L): CB 44.330 44.330 43.679 0.651 RESID 131 (L): H 8.550 8.550 7.971 0.579 RESID 132 (P): HA 4.000 4.000 4.573 -0.573 RESID 132 (P): C 179.380 179.380 178.060 1.320 RESID 132 (P): CA 62.160 62.160 62.740 -0.580 RESID 133 (G): N 111.470 111.470 109.608 1.862 RESID 133 (G): C 175.590 175.590 176.466 -0.876 RESID 133 (G): CA 47.530 47.530 46.624 0.906 RESID 133 (G): H 9.140 9.140 8.466 0.674 RESID 134 (S): HA 4.350 4.350 4.200 0.150 RESID 134 (S): C 175.280 175.280 175.036 0.244 RESID 134 (S): CA 59.210 59.210 61.212 -2.002 RESID 134 (S): CB 62.730 62.730 63.226 -0.496 RESID 135 (L): N 118.770 118.770 118.863 -0.093 RESID 135 (L): HA 4.580 4.580 4.528 0.052 RESID 135 (L): C 177.500 177.500 176.487 1.013 RESID 135 (L): CA 53.770 53.770 54.223 -0.453 RESID 135 (L): H 8.030 8.030 7.455 0.575 RESID 136 (V): N 123.080 123.080 117.840 5.240 RESID 136 (V): HA 3.610 3.610 4.161 -0.551 RESID 136 (V): C 173.150 173.150 175.499 -2.349 RESID 136 (V): CA 65.220 65.220 62.534 2.686 RESID 136 (V): CB 32.020 32.020 33.930 -1.910 RESID 136 (V): H 7.550 7.550 7.972 -0.422 RESID 137 (D): N 117.300 117.300 121.995 -4.695 RESID 137 (D): HA 4.340 4.340 4.792 -0.452 RESID 137 (D): C 174.840 174.840 175.874 -1.034 RESID 137 (D): CA 52.070 52.070 53.900 -1.830 RESID 137 (D): CB 44.460 44.460 41.704 2.756 RESID 137 (D): H 7.940 7.940 7.783 0.157 RESID 138 (V): N 116.750 116.750 122.557 -5.807 RESID 138 (V): HA 4.140 4.140 4.383 -0.243 RESID 138 (V): CA 61.190 61.190 61.173 0.017 RESID 138 (V): CB 33.330 33.330 34.165 -0.835 RESID 138 (V): H 10.000 10.000 8.173 1.827 RESID 140 (P): HA 4.510 4.510 4.466 0.044 RESID 140 (P): C 175.860 175.860 176.114 -0.254 RESID 141 (V): N 124.910 124.910 117.065 7.845 RESID 141 (V): HA 3.900 3.900 4.562 -0.662 RESID 141 (V): C 175.120 175.120 175.114 0.006 RESID 141 (V): CA 62.720 62.720 60.913 1.807 RESID 141 (V): CB 31.870 31.870 34.190 -2.320 RESID 141 (V): H 8.110 8.110 8.003 0.107 RESID 142 (R): N 119.730 119.730 123.320 -3.590 RESID 142 (R): HA 4.620 4.620 4.600 0.020 RESID 142 (R): C 173.520 173.520 175.453 -1.933 RESID 142 (R): CA 53.020 53.020 56.266 -3.246 RESID 142 (R): CB 30.480 30.480 31.243 -0.763 RESID 142 (R): H 7.440 7.440 8.680 -1.240 RESID 143 (D): N 119.780 119.780 118.246 1.534 RESID 143 (D): HA 4.670 4.670 4.736 -0.066 RESID 143 (D): C 175.970 175.970 174.951 1.019 RESID 143 (D): CA 54.030 54.030 53.388 0.642 RESID 143 (D): CB 41.730 41.730 42.705 -0.975 RESID 143 (D): H 7.880 7.880 7.717 0.163 RESID 144 (T): N 110.060 110.060 111.453 -1.393 RESID 144 (T): HA 4.110 4.110 4.636 -0.526 RESID 144 (T): C 175.730 175.730 175.223 0.507 RESID 144 (T): CA 61.520 61.520 62.460 -0.940 RESID 144 (T): CB 68.610 68.610 69.403 -0.793 RESID 144 (T): H 8.030 8.030 8.291 -0.261 RESID 145 (L): N 124.820 124.820 121.607 3.213 RESID 145 (L): HA 4.700 4.700 4.469 0.231 RESID 145 (L): C 178.010 178.010 177.729 0.281 RESID 145 (L): CA 57.350 57.350 56.251 1.099 RESID 145 (L): CB 42.100 42.100 41.593 0.507 RESID 145 (L): H 8.050 8.050 7.912 0.138 RESID 146 (H): N 116.310 116.310 115.950 0.360 RESID 146 (H): HA 4.540 4.540 4.485 0.055 RESID 146 (H): C 175.000 175.000 176.108 -1.108 RESID 146 (H): H 8.120 8.120 8.479 -0.359 RESID 147 (L): N 120.320 120.320 119.726 0.594 RESID 147 (L): HA 4.070 4.070 3.616 0.454 RESID 147 (L): C 176.810 176.810 176.828 -0.018 RESID 147 (L): CA 54.710 54.710 56.817 -2.107 RESID 147 (L): CB 41.960 41.960 42.261 -0.301 RESID 147 (L): H 7.620 7.620 8.005 -0.385 RESID 148 (E): N 118.950 118.950 116.169 2.781 RESID 148 (E): HA 3.780 3.780 4.376 -0.596 RESID 148 (E): C 177.480 177.480 176.298 1.182 RESID 148 (E): CA 58.430 58.430 55.774 2.656 RESID 148 (E): CB 29.680 29.680 31.547 -1.867 RESID 148 (E): H 7.760 7.760 7.453 0.307 RESID 149 (G): N 111.070 111.070 110.623 0.447 RESID 149 (G): C 173.820 173.820 174.709 -0.889 RESID 149 (G): CA 45.530 45.530 45.263 0.267 RESID 149 (G): H 8.630 8.630 8.351 0.279 RESID 150 (K): N 119.380 119.380 122.907 -3.527 RESID 150 (K): HA 4.330 4.330 4.121 0.209 RESID 150 (K): C 175.110 175.110 175.908 -0.798 RESID 150 (K): CA 55.170 55.170 56.956 -1.786 RESID 150 (K): CB 33.550 33.550 32.942 0.608 RESID 150 (K): H 7.520 7.520 8.185 -0.665 RESID 151 (E): N 122.850 122.850 124.459 -1.609 RESID 151 (E): HA 4.470 4.470 4.525 -0.055 RESID 151 (E): C 175.510 175.510 175.117 0.393 RESID 151 (E): CA 56.340 56.340 55.872 0.468 RESID 151 (E): CB 30.010 30.010 29.357 0.653 RESID 151 (E): H 8.410 8.410 8.505 -0.095 RESID 152 (L): N 127.520 127.520 125.457 2.063 RESID 152 (L): HA 4.540 4.540 4.451 0.089 RESID 152 (L): C 173.750 173.750 174.515 -0.765 RESID 152 (L): CA 52.820 52.820 53.003 -0.183 RESID 152 (L): H 8.850 8.850 7.736 1.114 RESID 153 (E): N 116.500 116.500 117.869 -1.369 RESID 153 (E): HA 4.580 4.580 4.439 0.141 RESID 153 (E): C 175.120 175.120 173.847 1.273 RESID 153 (E): CA 55.160 55.160 54.721 0.439 RESID 153 (E): H 7.110 7.110 7.613 -0.503 RESID 154 (F): N 115.150 115.150 120.653 -5.503 RESID 154 (F): HA 4.860 4.860 4.803 0.057 RESID 154 (F): C 175.630 175.630 174.362 1.268 RESID 154 (F): CA 57.190 57.190 56.331 0.859 RESID 154 (F): CB 44.250 44.250 41.817 2.433 RESID 154 (F): H 8.910 8.910 8.343 0.567 RESID 155 (K): N 114.560 114.560 118.618 -4.058 RESID 155 (K): HA 4.710 4.710 4.629 0.081 RESID 155 (K): C 176.500 176.500 175.904 0.596 RESID 155 (K): CA 53.600 53.600 55.317 -1.717 RESID 155 (K): CB 33.960 33.960 36.351 -2.391 RESID 155 (K): H 8.100 8.100 8.564 -0.464 RESID 156 (V): N 124.530 124.530 123.892 0.638 RESID 156 (V): C 175.630 175.630 175.899 -0.269 RESID 156 (V): CA 62.690 62.690 62.002 0.688 RESID 156 (V): CB 31.600 31.600 29.298 2.302 RESID 156 (V): H 9.920 9.920 8.293 1.627 RESID 157 (I): N 119.590 119.590 128.126 -8.536 RESID 157 (I): HA 4.720 4.720 4.009 0.711 RESID 157 (I): C 176.190 176.190 175.865 0.325 RESID 157 (I): CA 61.050 61.050 63.358 -2.308 RESID 157 (I): CB 39.170 39.170 38.648 0.522 RESID 157 (I): H 8.530 8.530 8.059 0.471 RESID 158 (K): N 122.460 122.460 115.273 7.187 RESID 158 (K): HA 4.200 4.200 4.240 -0.040 RESID 158 (K): C 173.000 173.000 173.738 -0.738 RESID 158 (K): CA 56.800 56.800 55.849 0.951 RESID 158 (K): CB 35.640 35.640 34.458 1.182 RESID 158 (K): H 7.600 7.600 7.474 0.126 RESID 159 (L): N 125.430 125.430 117.638 7.792 RESID 159 (L): HA 4.620 4.620 4.633 -0.013 RESID 159 (L): C 174.390 174.390 175.263 -0.873 RESID 159 (L): CA 54.510 54.510 53.818 0.692 RESID 159 (L): H 7.950 7.950 8.103 -0.153 RESID 160 (D): N 124.740 124.740 122.395 2.345 RESID 160 (D): HA 4.670 4.670 4.411 0.259 RESID 160 (D): C 176.020 176.020 176.380 -0.360 RESID 160 (D): CA 52.620 52.620 54.199 -1.579 RESID 160 (D): CB 42.050 42.050 39.785 2.265 RESID 160 (D): H 8.760 8.760 8.330 0.430 RESID 161 (Q): N 126.490 126.490 123.844 2.646 RESID 161 (Q): HA 3.120 3.120 3.884 -0.764 RESID 161 (Q): C 178.280 178.280 177.704 0.576 RESID 161 (Q): CA 58.770 58.770 58.755 0.015 RESID 161 (Q): CB 27.840 27.840 28.636 -0.796 RESID 161 (Q): H 9.110 9.110 8.059 1.051 RESID 162 (K): N 119.150 119.150 120.442 -1.292 RESID 162 (K): HA 3.800 3.800 4.071 -0.271 RESID 162 (K): C 177.900 177.900 177.607 0.293 RESID 162 (K): CA 58.700 58.700 58.392 0.308 RESID 162 (K): CB 31.390 31.390 32.329 -0.939 RESID 162 (K): H 8.070 8.070 8.233 -0.163 RESID 163 (R): N 114.850 114.850 116.135 -1.285 RESID 163 (R): HA 4.150 4.150 4.466 -0.316 RESID 163 (R): C 174.750 174.750 175.228 -0.478 RESID 163 (R): CA 54.800 54.800 55.401 -0.601 RESID 163 (R): H 7.010 7.010 7.508 -0.498 RESID 164 (N): N 117.810 117.810 118.118 -0.308 RESID 164 (N): HA 4.130 4.130 4.339 -0.209 RESID 164 (N): C 173.880 173.880 173.815 0.065 RESID 164 (N): CA 53.960 53.960 54.938 -0.979 RESID 164 (N): CB 37.530 37.530 38.062 -0.532 RESID 164 (N): H 7.750 7.750 8.091 -0.341 RESID 165 (N): N 116.170 116.170 116.661 -0.491 RESID 165 (N): HA 5.060 5.060 4.767 0.293 RESID 165 (N): C 172.990 172.990 173.277 -0.287 RESID 165 (N): CA 52.440 52.440 52.658 -0.218 RESID 165 (N): CB 41.820 41.820 41.608 0.212 RESID 165 (N): H 8.020 8.020 7.705 0.315 RESID 166 (V): N 124.790 124.790 121.212 3.578 RESID 166 (V): HA 4.500 4.500 4.278 0.222 RESID 166 (V): C 174.190 174.190 173.670 0.520 RESID 166 (V): CA 61.030 61.030 59.690 1.341 RESID 166 (V): CB 34.620 34.620 34.197 0.423 RESID 166 (V): H 8.380 8.380 7.828 0.552 RESID 167 (V): N 128.000 128.000 121.719 6.281 RESID 167 (V): HA 5.250 5.250 4.618 0.632 RESID 167 (V): C 176.000 176.000 173.440 2.560 RESID 167 (V): CA 60.610 60.610 59.659 0.951 RESID 167 (V): CB 33.900 33.900 34.416 -0.516 RESID 167 (V): H 8.710 8.710 7.822 0.888 RESID 168 (V): N 118.360 118.360 114.320 4.040 RESID 168 (V): HA 5.240 5.240 4.711 0.529 RESID 168 (V): C 172.800 172.800 175.083 -2.283 RESID 168 (V): CA 57.860 57.860 59.166 -1.306 RESID 168 (V): CB 35.350 35.350 34.049 1.301 RESID 168 (V): H 8.560 8.560 8.157 0.403 RESID 169 (S): N 106.720 106.720 115.939 -9.219 RESID 169 (S): HA 4.480 4.480 4.710 -0.230 RESID 169 (S): C 175.950 175.950 174.946 1.004 RESID 169 (S): CA 55.550 55.550 56.571 -1.021 RESID 169 (S): CB 64.980 64.980 64.703 0.277 RESID 169 (S): H 8.600 8.600 8.483 0.117 RESID 170 (R): N 129.620 129.620 122.347 7.273 RESID 170 (R): HA 4.710 4.710 4.224 0.486 RESID 170 (R): C 177.870 177.870 178.710 -0.840 RESID 170 (R): CA 57.150 57.150 58.634 -1.484 RESID 170 (R): H 7.610 7.610 8.736 -1.126 RESID 171 (R): N 122.230 122.230 120.087 2.143 RESID 171 (R): HA 3.470 3.470 4.132 -0.662 RESID 171 (R): C 175.760 175.760 177.680 -1.920 RESID 171 (R): CA 59.430 59.430 58.715 0.715 RESID 171 (R): CB 30.410 30.410 29.414 0.996 RESID 171 (R): H 8.260 8.260 8.600 -0.340 RESID 172 (A): N 116.490 116.490 122.297 -5.807 RESID 172 (A): HA 4.050 4.050 4.224 -0.174 RESID 172 (A): C 179.480 179.480 179.333 0.147 RESID 172 (A): CA 54.010 54.010 53.882 0.128 RESID 172 (A): CB 18.890 18.890 18.002 0.888 RESID 172 (A): H 7.760 7.760 7.979 -0.219 RESID 173 (V): N 116.440 116.440 120.555 -4.115 RESID 173 (V): HA 3.470 3.470 3.647 -0.177 RESID 173 (V): C 177.680 177.680 176.944 0.736 RESID 173 (V): CA 65.080 65.080 65.607 -0.527 RESID 173 (V): CB 31.880 31.880 31.867 0.013 RESID 173 (V): H 7.210 7.210 8.096 -0.886 RESID 174 (I): N 119.790 119.790 115.837 3.953 RESID 174 (I): HA 3.680 3.680 3.580 0.100 RESID 174 (I): C 178.310 178.310 177.479 0.831 RESID 174 (I): CA 63.770 63.770 64.311 -0.541 RESID 174 (I): CB 38.450 38.450 37.282 1.169 RESID 174 (I): H 7.160 7.160 7.430 -0.270 RESID 175 (E): N 117.810 117.810 118.629 -0.819 RESID 175 (E): HA 4.030 4.030 4.093 -0.063 RESID 175 (E): C 177.170 177.170 178.169 -0.999 RESID 175 (E): CA 57.190 57.190 58.446 -1.256 RESID 175 (E): CB 29.640 29.640 28.988 0.652 RESID 175 (E): H 8.250 8.250 8.295 -0.045 RESID 176 (S): N 114.300 114.300 114.564 -0.264 RESID 176 (S): HA 4.320 4.320 4.198 0.122 RESID 176 (S): C 174.930 174.930 175.807 -0.877 RESID 176 (S): CA 59.060 59.060 60.910 -1.850 RESID 176 (S): CB 63.640 63.640 63.287 0.353 RESID 176 (S): H 7.460 7.460 7.840 -0.380 RESID 177 (E): N 121.860 121.860 119.465 2.395 RESID 177 (E): HA 4.170 4.170 4.132 0.038 RESID 177 (E): C 176.340 176.340 176.716 -0.376 RESID 177 (E): CA 56.640 56.640 57.724 -1.083 RESID 177 (E): CB 29.750 29.750 30.104 -0.354 RESID 177 (E): H 7.890 7.890 7.591 0.299 RESID 178 (N): N 119.030 119.030 115.814 3.216 RESID 178 (N): HA 4.700 4.700 4.447 0.253 RESID 178 (N): C 174.230 174.230 174.843 -0.613 RESID 178 (N): CA 53.010 53.010 53.579 -0.569 RESID 178 (N): CB 39.080 39.080 37.684 1.396 RESID 178 (N): H 8.110 8.110 8.260 -0.150 N HA C CA CB H RESID 90 (K): 2.564 ----- 0.136 ----- ----- -0.354 RESID 91 (R): 2.964 -0.056 ----- 1.185 0.137 0.558 RESID 92 (H): ----- 1.916 1.518 ----- 0.617 ----- RESID 93 (E): 0.921 -0.322 0.947 0.839 -0.749 0.385 RESID 94 (A): -0.040 -0.216 0.420 0.713 0.346 0.685 RESID 95 (W): -0.437 -0.350 0.835 2.157 1.359 0.417 RESID 96 (I): 4.093 0.079 1.885 -0.109 -0.315 0.455 RESID 97 (T): 5.450 -0.451 0.834 1.956 -1.340 -0.046 RESID 98 (L): -0.620 -0.239 0.276 0.331 -0.089 0.225 RESID 99 (E): 1.422 -0.127 -0.377 0.439 0.087 0.602 RESID 100 (K): 1.721 -0.168 -0.935 0.662 0.104 -0.294 RESID 101 (A): -2.431 -0.069 2.118 0.287 -0.532 0.135 RESID 102 (Y): -1.400 0.142 0.852 0.125 0.811 0.754 RESID 103 (E): 2.125 -0.241 0.796 0.391 -0.046 0.693 RESID 104 (D): -0.768 0.035 -0.315 -0.003 -1.454 0.222 RESID 105 (A): 3.012 0.160 1.091 -0.061 -0.689 0.402 RESID 106 (E): 1.078 0.049 0.401 -1.568 0.949 0.193 RESID 107 (T): 3.698 0.149 0.153 1.349 0.062 0.576 RESID 108 (V): 1.985 -0.040 0.858 -1.363 0.125 0.678 RESID 109 (T): 0.479 0.812 0.853 -0.807 0.263 -0.059 RESID 110 (G): -6.011 ----- -1.408 1.042 ----- 0.754 RESID 111 (V): -4.967 0.154 0.053 -1.443 0.362 0.099 RESID 112 (I): -1.196 0.127 0.796 -1.004 0.985 1.119 RESID 113 (N): 1.668 0.162 -0.396 -0.931 -1.006 0.935 RESID 114 (G): -0.859 ----- -0.837 1.080 ----- 0.080 RESID 115 (K): -0.468 0.233 1.129 1.226 -0.099 0.352 RESID 116 (V): -0.413 0.062 0.110 0.176 1.197 0.214 RESID 117 (K): 0.375 -0.151 0.902 1.516 0.150 -0.220 RESID 118 (G): 1.284 ----- 1.301 0.168 ----- 0.687 RESID 119 (G): 2.838 ----- -1.556 3.445 ----- 0.428 RESID 120 (F): 6.064 0.690 -0.062 -0.828 0.797 1.578 RESID 121 (T): -4.370 -0.057 -0.137 -0.450 -0.181 -0.055 RESID 122 (V): 3.687 0.182 0.165 -1.846 0.199 0.493 RESID 123 (E): 0.682 -0.320 0.232 0.145 0.039 0.480 RESID 124 (L): 1.007 0.008 -0.954 -0.437 0.793 0.030 RESID 125 (N): 1.769 -0.192 -0.725 -0.191 0.221 0.343 RESID 126 (G): -0.169 ----- -0.702 -0.092 ----- -0.171 RESID 127 (I): -0.047 -0.111 -1.002 -0.311 0.983 -0.104 RESID 128 (R): 2.620 -0.623 -0.389 0.727 -1.761 -0.347 RESID 129 (A): 1.466 -0.199 -0.162 0.096 2.606 0.823 RESID 130 (F): 2.435 -0.223 -1.309 -1.793 -0.423 0.331 RESID 131 (L): 7.218 -0.187 ----- -1.519 0.651 0.579 RESID 132 (P): ----- -0.573 1.320 -0.580 ----- ----- RESID 133 (G): 1.862 ----- -0.876 0.906 ----- 0.674 RESID 134 (S): ----- 0.150 0.244 -2.002 -0.496 ----- RESID 135 (L): -0.093 0.052 1.013 -0.453 ----- 0.575 RESID 136 (V): 5.240 -0.551 -2.349 2.686 -1.910 -0.422 RESID 137 (D): -4.695 -0.452 -1.034 -1.830 2.756 0.157 RESID 138 (V): -5.807 -0.243 ----- 0.017 -0.835 1.827 RESID 140 (P): ----- 0.044 -0.254 ----- ----- ----- RESID 141 (V): 7.845 -0.662 0.006 1.807 -2.320 0.107 RESID 142 (R): -3.590 0.020 -1.933 -3.246 -0.763 -1.240 RESID 143 (D): 1.534 -0.066 1.019 0.642 -0.975 0.163 RESID 144 (T): -1.393 -0.526 0.507 -0.940 -0.793 -0.261 RESID 145 (L): 3.213 0.231 0.281 1.099 0.507 0.138 RESID 146 (H): 0.360 0.055 -1.108 ----- ----- -0.359 RESID 147 (L): 0.594 0.454 -0.018 -2.107 -0.301 -0.385 RESID 148 (E): 2.781 -0.596 1.182 2.656 -1.867 0.307 RESID 149 (G): 0.447 ----- -0.889 0.267 ----- 0.279 RESID 150 (K): -3.527 0.209 -0.798 -1.786 0.608 -0.665 RESID 151 (E): -1.609 -0.055 0.393 0.468 0.653 -0.095 RESID 152 (L): 2.063 0.089 -0.765 -0.183 ----- 1.114 RESID 153 (E): -1.369 0.141 1.273 0.439 ----- -0.503 RESID 154 (F): -5.503 0.057 1.268 0.859 2.433 0.567 RESID 155 (K): -4.058 0.081 0.596 -1.717 -2.391 -0.464 RESID 156 (V): 0.638 ----- -0.269 0.688 2.302 1.627 RESID 157 (I): -8.536 0.711 0.325 -2.308 0.522 0.471 RESID 158 (K): 7.187 -0.040 -0.738 0.951 1.182 0.126 RESID 159 (L): 7.792 -0.013 -0.873 0.692 ----- -0.153 RESID 160 (D): 2.345 0.259 -0.360 -1.579 2.265 0.430 RESID 161 (Q): 2.646 -0.764 0.576 0.015 -0.796 1.051 RESID 162 (K): -1.292 -0.271 0.293 0.308 -0.939 -0.163 RESID 163 (R): -1.285 -0.316 -0.478 -0.601 ----- -0.498 RESID 164 (N): -0.308 -0.209 0.065 -0.979 -0.532 -0.341 RESID 165 (N): -0.491 0.293 -0.287 -0.218 0.212 0.315 RESID 166 (V): 3.578 0.222 0.520 1.341 0.423 0.552 RESID 167 (V): 6.281 0.632 2.560 0.951 -0.516 0.888 RESID 168 (V): 4.040 0.529 -2.283 -1.306 1.301 0.403 RESID 169 (S): -9.219 -0.230 1.004 -1.021 0.277 0.117 RESID 170 (R): 7.273 0.486 -0.840 -1.484 ----- -1.126 RESID 171 (R): 2.143 -0.662 -1.920 0.715 0.996 -0.340 RESID 172 (A): -5.807 -0.174 0.147 0.128 0.888 -0.219 RESID 173 (V): -4.115 -0.177 0.736 -0.527 0.013 -0.886 RESID 174 (I): 3.953 0.100 0.831 -0.541 1.169 -0.270 RESID 175 (E): -0.819 -0.063 -0.999 -1.256 0.652 -0.045 RESID 176 (S): -0.264 0.122 -0.877 -1.850 0.353 -0.380 RESID 177 (E): 2.395 0.038 -0.376 -1.083 -0.354 0.299 RESID 178 (N): 3.216 0.253 -0.613 -0.569 1.396 -0.150 DATA CS_STAT_INFO N RMS: 3.576 ppm Count: 84 Average Difference: -0.668 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 94 Average Difference: 0.023 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 86 Average Difference: -0.029 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 85 Average Difference: 0.088 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 72 Average Difference: -0.143 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 84 Average Difference: -0.213 +/- 0.556 ppm