For BMRB entry 18016: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.560 -0.130 RESID 2 (P): C 177.600 177.600 176.028 1.572 RESID 2 (P): CA 63.300 63.300 62.864 0.436 RESID 2 (P): CB 32.300 32.300 31.752 0.548 RESID 3 (G): N 110.000 110.000 112.191 -2.191 RESID 3 (G): C 174.200 174.200 174.072 0.128 RESID 3 (G): CA 45.400 45.400 45.512 -0.112 RESID 3 (G): H 8.700 8.700 8.172 0.528 RESID 4 (S): N 115.400 115.400 116.740 -1.340 RESID 4 (S): HA 4.440 4.440 4.183 0.257 RESID 4 (S): C 174.800 174.800 174.226 0.574 RESID 4 (S): CA 58.400 58.400 58.915 -0.515 RESID 4 (S): CB 63.800 63.800 63.545 0.255 RESID 4 (S): H 8.210 8.210 8.560 -0.350 RESID 5 (M): N 122.200 122.200 120.101 2.099 RESID 5 (M): HA 4.510 4.510 4.335 0.175 RESID 5 (M): CA 55.600 55.600 57.234 -1.634 RESID 5 (M): CB 32.900 32.900 33.256 -0.356 RESID 5 (M): H 8.570 8.570 8.068 0.502 RESID 6 (V): N 120.000 120.000 115.091 4.909 RESID 6 (V): HA 4.050 4.050 4.292 -0.242 RESID 6 (V): C 175.700 175.700 175.817 -0.117 RESID 6 (V): CA 62.700 62.700 60.510 2.190 RESID 6 (V): CB 32.500 32.500 32.285 0.215 RESID 6 (V): H 8.150 8.150 7.901 0.249 RESID 7 (N): N 122.000 122.000 118.673 3.327 RESID 7 (N): HA 4.660 4.660 4.589 0.071 RESID 7 (N): C 175.200 175.200 176.773 -1.573 RESID 7 (N): CA 53.200 53.200 53.900 -0.700 RESID 7 (N): CB 38.900 38.900 39.704 -0.804 RESID 7 (N): H 8.010 8.010 8.391 -0.381 RESID 8 (A): N 126.500 126.500 125.173 1.327 RESID 8 (A): C 180.200 180.200 179.468 0.732 RESID 8 (A): CA 55.500 55.500 55.505 -0.005 RESID 8 (A): CB 18.400 18.400 18.832 -0.432 RESID 8 (A): H 9.020 9.020 8.735 0.285 RESID 9 (F): N 121.300 121.300 119.086 2.214 RESID 9 (F): HA 4.290 4.290 4.090 0.200 RESID 9 (F): C 177.200 177.200 177.125 0.075 RESID 9 (F): CA 61.300 61.300 61.569 -0.269 RESID 9 (F): CB 39.200 39.200 38.740 0.460 RESID 9 (F): H 8.570 8.570 8.370 0.200 RESID 10 (L): N 117.200 117.200 118.976 -1.776 RESID 10 (L): HA 3.700 3.700 3.984 -0.284 RESID 10 (L): C 179.700 179.700 179.261 0.439 RESID 10 (L): CA 57.600 57.600 57.648 -0.048 RESID 10 (L): CB 40.700 40.700 40.453 0.247 RESID 10 (L): H 8.150 8.150 7.998 0.152 RESID 11 (A): N 121.500 121.500 122.379 -0.879 RESID 11 (A): HA 4.020 4.020 3.897 0.123 RESID 11 (A): C 180.900 180.900 179.710 1.190 RESID 11 (A): CA 55.000 55.000 55.581 -0.581 RESID 11 (A): CB 18.000 18.000 18.110 -0.110 RESID 11 (A): H 8.460 8.460 8.707 -0.247 RESID 12 (K): N 120.700 120.700 119.055 1.645 RESID 12 (K): HA 4.050 4.050 4.016 0.034 RESID 12 (K): C 179.700 179.700 178.979 0.721 RESID 12 (K): CA 59.200 59.200 58.972 0.228 RESID 12 (K): CB 31.600 31.600 31.807 -0.207 RESID 12 (K): H 7.820 7.820 7.775 0.045 RESID 13 (I): N 120.100 120.100 119.671 0.429 RESID 13 (I): HA 3.690 3.690 3.893 -0.203 RESID 13 (I): C 178.100 178.100 178.170 -0.070 RESID 13 (I): CA 63.000 63.000 63.694 -0.694 RESID 13 (I): CB 35.400 35.400 36.613 -1.213 RESID 13 (I): H 7.640 7.640 7.862 -0.222 RESID 14 (A): N 122.700 122.700 122.300 0.400 RESID 14 (A): HA 3.860 3.860 3.938 -0.078 RESID 14 (A): C 179.000 179.000 179.574 -0.574 RESID 14 (A): CA 56.000 56.000 55.460 0.540 RESID 14 (A): CB 18.000 18.000 18.041 -0.041 RESID 14 (A): H 8.680 8.680 8.421 0.259 RESID 15 (A): N 118.700 118.700 121.869 -3.169 RESID 15 (A): HA 4.090 4.090 4.036 0.054 RESID 15 (A): C 180.400 180.400 178.896 1.504 RESID 15 (A): CA 55.000 55.000 54.834 0.166 RESID 15 (A): CB 17.700 17.700 18.439 -0.739 RESID 15 (A): H 8.070 8.070 8.041 0.029 RESID 16 (W): N 122.900 122.900 121.286 1.614 RESID 16 (W): HA 4.560 4.560 4.250 0.310 RESID 16 (W): C 178.400 178.400 178.006 0.394 RESID 16 (W): CA 59.600 59.600 61.316 -1.716 RESID 16 (W): CB 28.300 28.300 29.045 -0.745 RESID 16 (W): H 7.820 7.820 8.264 -0.444 RESID 17 (L): N 120.400 120.400 119.188 1.212 RESID 17 (L): HA 3.610 3.610 3.199 0.411 RESID 17 (L): C 179.000 179.000 178.787 0.213 RESID 17 (L): CA 57.900 57.900 57.823 0.077 RESID 17 (L): CB 42.000 42.000 41.550 0.450 RESID 17 (L): H 8.630 8.630 8.496 0.134 RESID 18 (N): N 116.200 116.200 116.580 -0.380 RESID 18 (N): HA 4.310 4.310 4.613 -0.303 RESID 18 (N): C 177.100 177.100 176.882 0.218 RESID 18 (N): CA 55.600 55.600 55.482 0.118 RESID 18 (N): CB 39.200 39.200 38.959 0.241 RESID 18 (N): H 8.350 8.350 8.327 0.023 RESID 19 (A): N 119.600 119.600 121.264 -1.664 RESID 19 (A): HA 4.090 4.090 4.264 -0.174 RESID 19 (A): C 180.100 180.100 179.083 1.017 RESID 19 (A): CA 54.200 54.200 54.129 0.071 RESID 19 (A): CB 17.600 17.600 18.590 -0.990 RESID 19 (A): H 7.920 7.920 8.090 -0.170 RESID 20 (G): N 103.500 103.500 105.628 -2.128 RESID 20 (G): C 173.800 173.800 173.682 0.118 RESID 20 (G): CA 45.800 45.800 45.580 0.220 RESID 20 (G): H 7.700 7.700 7.575 0.125 RESID 21 (Y): N 119.900 119.900 117.913 1.987 RESID 21 (Y): HA 5.170 5.170 4.916 0.254 RESID 21 (Y): CA 56.400 56.400 55.011 1.389 RESID 21 (Y): CB 37.800 37.800 38.761 -0.961 RESID 21 (Y): H 7.980 7.980 7.909 0.071 RESID 22 (P): HA 4.500 4.500 4.509 -0.009 RESID 22 (P): C 178.700 178.700 176.949 1.751 RESID 22 (P): CA 65.000 65.000 64.049 0.951 RESID 22 (P): CB 32.000 32.000 32.148 -0.148 RESID 23 (E): N 116.300 116.300 116.865 -0.565 RESID 23 (E): HA 4.570 4.570 4.392 0.178 RESID 23 (E): C 176.300 176.300 176.403 -0.103 RESID 23 (E): CA 54.600 54.600 55.712 -1.112 RESID 23 (E): CB 29.500 29.500 29.145 0.355 RESID 23 (E): H 8.680 8.680 8.058 0.622 RESID 24 (G): N 108.100 108.100 109.019 -0.919 RESID 24 (G): C 173.100 173.100 172.878 0.222 RESID 24 (G): CA 42.900 42.900 44.599 -1.699 RESID 24 (G): H 7.230 7.230 7.380 -0.150 RESID 25 (V): N 121.500 121.500 120.690 0.810 RESID 25 (V): HA 3.590 3.590 3.781 -0.191 RESID 25 (V): CA 59.300 59.300 58.106 1.194 RESID 25 (V): CB 32.100 32.100 33.011 -0.911 RESID 25 (V): H 8.050 8.050 7.952 0.098 RESID 26 (P): HA 4.320 4.320 4.441 -0.121 RESID 26 (P): C 177.600 177.600 178.155 -0.555 RESID 26 (P): CA 62.900 62.900 62.622 0.278 RESID 26 (P): CB 33.100 33.100 32.779 0.321 RESID 27 (G): N 109.000 109.000 109.687 -0.687 RESID 27 (G): CA 49.100 49.100 47.781 1.319 RESID 27 (G): H 8.930 8.930 8.881 0.049 RESID 28 (P): HA 4.390 4.390 4.209 0.181 RESID 28 (P): C 175.800 175.800 176.579 -0.779 RESID 28 (P): CA 64.400 64.400 64.814 -0.414 RESID 28 (P): CB 31.900 31.900 31.568 0.332 RESID 29 (D): N 115.000 115.000 114.894 0.106 RESID 29 (D): HA 4.490 4.490 4.721 -0.231 RESID 29 (D): C 177.000 177.000 178.043 -1.043 RESID 29 (D): CA 53.900 53.900 55.872 -1.972 RESID 29 (D): CB 40.700 40.700 41.520 -0.820 RESID 29 (D): H 7.760 7.760 7.893 -0.133 RESID 30 (R): N 119.900 119.900 121.605 -1.705 RESID 30 (R): HA 3.570 3.570 3.927 -0.357 RESID 30 (R): C 176.500 176.500 178.563 -2.063 RESID 30 (R): CA 61.900 61.900 59.825 2.075 RESID 30 (R): CB 30.500 30.500 30.189 0.311 RESID 30 (R): H 7.460 7.460 8.121 -0.661 RESID 31 (V): N 117.600 117.600 119.957 -2.357 RESID 31 (V): HA 3.820 3.820 3.871 -0.051 RESID 31 (V): CA 68.700 68.700 68.336 0.364 RESID 31 (V): CB 28.800 28.800 29.198 -0.398 RESID 31 (V): H 9.080 9.080 8.271 0.809 RESID 32 (P): C 177.000 177.000 178.760 -1.760 RESID 32 (P): CA 65.200 65.200 65.886 -0.686 RESID 32 (P): CB 30.800 30.800 31.180 -0.380 RESID 33 (L): N 115.200 115.200 120.887 -5.687 RESID 33 (L): HA 4.120 4.120 4.106 0.014 RESID 33 (L): C 178.600 178.600 178.482 0.118 RESID 33 (L): CA 58.400 58.400 57.986 0.414 RESID 33 (L): CB 41.500 41.500 41.328 0.172 RESID 33 (L): H 8.010 8.010 8.143 -0.133 RESID 34 (L): N 120.400 120.400 119.282 1.118 RESID 34 (L): HA 3.930 3.930 4.033 -0.103 RESID 34 (L): CA 58.100 58.100 57.632 0.468 RESID 34 (L): CB 40.900 40.900 40.290 0.610 RESID 34 (L): H 8.220 8.220 8.435 -0.215 RESID 35 (A): N 123.100 123.100 122.648 0.452 RESID 35 (A): HA 4.040 4.040 4.084 -0.044 RESID 35 (A): C 179.500 179.500 179.308 0.192 RESID 35 (A): CA 55.500 55.500 54.999 0.501 RESID 35 (A): CB 17.900 17.900 18.462 -0.562 RESID 35 (A): H 8.560 8.560 8.033 0.527 RESID 36 (L): N 117.600 117.600 118.732 -1.132 RESID 36 (L): HA 4.120 4.120 4.289 -0.169 RESID 36 (L): C 180.100 180.100 179.159 0.941 RESID 36 (L): CA 58.200 58.200 57.343 0.857 RESID 36 (L): CB 42.800 42.800 41.804 0.996 RESID 36 (L): H 7.850 7.850 7.965 -0.115 RESID 37 (L): N 116.700 116.700 120.246 -3.546 RESID 37 (L): HA 4.100 4.100 4.091 0.009 RESID 37 (L): C 180.100 180.100 178.548 1.552 RESID 37 (L): CA 58.300 58.300 58.127 0.173 RESID 37 (L): CB 42.200 42.200 42.249 -0.049 RESID 37 (L): H 8.730 8.730 8.408 0.322 RESID 38 (T): N 110.600 110.600 108.998 1.602 RESID 38 (T): HA 4.440 4.440 4.129 0.311 RESID 38 (T): C 175.100 175.100 175.763 -0.663 RESID 38 (T): CA 64.200 64.200 64.045 0.155 RESID 38 (T): CB 70.000 70.000 68.555 1.444 RESID 38 (T): H 8.660 8.660 8.330 0.330 RESID 39 (R): N 118.000 118.000 120.635 -2.635 RESID 39 (R): HA 4.280 4.280 4.118 0.162 RESID 39 (R): C 177.300 177.300 177.863 -0.563 RESID 39 (R): CA 58.300 58.300 58.316 -0.016 RESID 39 (R): CB 30.200 30.200 29.823 0.377 RESID 39 (R): H 7.180 7.180 7.526 -0.346 RESID 40 (R): N 114.400 114.400 114.949 -0.549 RESID 40 (R): C 174.800 174.800 175.586 -0.786 RESID 40 (R): CA 55.300 55.300 55.759 -0.459 RESID 40 (R): CB 34.600 34.600 31.421 3.179 RESID 40 (R): H 7.520 7.520 7.657 -0.137 RESID 41 (L): N 119.400 119.400 120.810 -1.410 RESID 41 (L): C 177.100 177.100 177.107 -0.007 RESID 41 (L): CA 53.700 53.700 54.265 -0.565 RESID 41 (L): CB 44.400 44.400 43.477 0.923 RESID 41 (L): H 8.380 8.380 7.434 0.946 RESID 42 (T): N 112.000 112.000 115.382 -3.382 RESID 42 (T): HA 4.440 4.440 4.380 0.060 RESID 42 (T): C 175.800 175.800 175.829 -0.029 RESID 42 (T): CA 60.500 60.500 60.884 -0.384 RESID 42 (T): CB 70.800 70.800 70.080 0.720 RESID 42 (T): H 9.330 9.330 8.969 0.361 RESID 43 (N): N 119.900 119.900 119.567 0.333 RESID 43 (N): HA 4.250 4.250 4.372 -0.122 RESID 43 (N): C 177.900 177.900 177.441 0.459 RESID 43 (N): CA 56.700 56.700 57.860 -1.160 RESID 43 (N): CB 37.200 37.200 38.100 -0.900 RESID 43 (N): H 9.140 9.140 8.770 0.370 RESID 44 (D): N 118.000 118.000 118.937 -0.937 RESID 44 (D): HA 4.400 4.400 4.412 -0.012 RESID 44 (D): C 179.600 179.600 178.349 1.251 RESID 44 (D): CB 40.300 40.300 40.734 -0.434 RESID 44 (D): H 8.360 8.360 8.720 -0.360 RESID 45 (E): N 122.600 122.600 120.396 2.204 RESID 45 (E): HA 3.970 3.970 4.090 -0.120 RESID 45 (E): CA 59.400 59.400 59.125 0.275 RESID 45 (E): CB 30.300 30.300 29.872 0.428 RESID 45 (E): H 7.850 7.850 7.677 0.173 RESID 46 (I): N 118.900 118.900 120.758 -1.858 RESID 46 (I): HA 3.430 3.430 3.751 -0.321 RESID 46 (I): CA 66.000 66.000 64.259 1.741 RESID 46 (I): CB 37.700 37.700 37.777 -0.077 RESID 46 (I): H 8.290 8.290 8.384 -0.094 RESID 47 (K): N 118.900 118.900 119.334 -0.434 RESID 47 (K): HA 3.870 3.870 3.952 -0.082 RESID 47 (K): C 178.400 178.400 178.832 -0.432 RESID 47 (K): CA 60.300 60.300 59.721 0.579 RESID 47 (K): CB 32.600 32.600 32.185 0.415 RESID 47 (K): H 8.290 8.290 8.198 0.092 RESID 48 (A): N 121.100 121.100 122.942 -1.842 RESID 48 (A): HA 4.170 4.170 3.995 0.175 RESID 48 (A): CA 55.100 55.100 55.177 -0.077 RESID 48 (A): CB 18.000 18.000 18.092 -0.092 RESID 48 (A): H 7.710 7.710 8.088 -0.378 RESID 49 (I): N 119.900 119.900 117.934 1.966 RESID 49 (I): HA 3.650 3.650 3.719 -0.069 RESID 49 (I): C 177.300 177.300 178.073 -0.773 RESID 49 (I): CA 65.000 65.000 63.492 1.508 RESID 49 (I): CB 38.100 38.100 36.323 1.777 RESID 49 (I): H 8.130 8.130 8.281 -0.151 RESID 50 (A): N 122.000 122.000 122.326 -0.326 RESID 50 (A): HA 3.860 3.860 3.961 -0.101 RESID 50 (A): C 179.800 179.800 179.839 -0.039 RESID 50 (A): CA 55.700 55.700 55.310 0.390 RESID 50 (A): CB 17.900 17.900 18.077 -0.177 RESID 50 (A): H 8.730 8.730 7.899 0.831 RESID 51 (E): N 116.900 116.900 118.039 -1.139 RESID 51 (E): HA 4.020 4.020 3.972 0.048 RESID 51 (E): CA 59.400 59.400 59.307 0.093 RESID 51 (E): CB 29.500 29.500 29.301 0.199 RESID 51 (E): H 8.220 8.220 8.515 -0.295 RESID 52 (D): N 120.300 120.300 120.237 0.063 RESID 52 (D): HA 4.390 4.390 4.468 -0.078 RESID 52 (D): C 178.900 178.900 178.794 0.106 RESID 52 (D): CA 57.500 57.500 57.061 0.439 RESID 52 (D): CB 42.500 42.500 40.934 1.566 RESID 52 (D): H 7.700 7.700 8.045 -0.345 RESID 53 (L): N 118.300 118.300 120.174 -1.874 RESID 53 (L): HA 3.730 3.730 3.966 -0.236 RESID 53 (L): C 179.000 179.000 178.886 0.114 RESID 53 (L): CA 57.500 57.500 57.757 -0.257 RESID 53 (L): CB 41.100 41.100 41.996 -0.896 RESID 53 (L): H 8.290 8.290 7.863 0.427 RESID 54 (E): N 118.700 118.700 118.291 0.409 RESID 54 (E): HA 4.220 4.220 4.103 0.117 RESID 54 (E): C 178.200 178.200 178.093 0.107 RESID 54 (E): CA 58.700 58.700 58.262 0.438 RESID 54 (E): CB 29.900 29.900 29.004 0.896 RESID 54 (E): H 8.070 8.070 8.513 -0.443 RESID 55 (K): N 117.700 117.700 118.353 -0.653 RESID 55 (K): HA 4.150 4.150 4.076 0.074 RESID 55 (K): CA 58.300 58.300 58.380 -0.080 RESID 55 (K): CB 32.700 32.700 32.280 0.420 RESID 55 (K): H 7.750 7.750 7.551 0.199 RESID 56 (R): N 117.100 117.100 117.529 -0.429 RESID 56 (R): HA 4.270 4.270 4.220 0.050 RESID 56 (R): CA 56.800 56.800 57.814 -1.014 RESID 56 (R): CB 31.000 31.000 31.465 -0.465 RESID 56 (R): H 8.270 8.270 7.704 0.566 RESID 57 (A): HA 4.360 4.360 4.669 -0.309 RESID 57 (A): CA 52.100 52.100 52.334 -0.234 RESID 57 (A): CB 19.200 19.200 20.436 -1.236 RESID 58 (H): HA 4.510 4.510 4.783 -0.273 RESID 58 (H): CA 56.200 56.200 55.173 1.027 RESID 58 (H): CB 27.300 27.300 30.535 -3.235 RESID 59 (F): N 120.400 120.400 119.569 0.831 RESID 59 (F): C 175.500 175.500 175.717 -0.217 RESID 59 (F): CA 57.200 57.200 59.292 -2.092 RESID 59 (F): CB 39.300 39.300 39.009 0.291 RESID 59 (F): H 7.710 7.710 8.488 -0.778 RESID 60 (D): N 120.800 120.800 118.530 2.270 RESID 60 (D): HA 4.490 4.490 4.661 -0.171 RESID 60 (D): CA 54.300 54.300 54.636 -0.336 RESID 60 (D): CB 41.100 41.100 41.484 -0.385 RESID 60 (D): H 8.180 8.180 8.033 0.147 RESID 61 (H): N 118.300 118.300 118.283 0.017 RESID 61 (H): HA 4.390 4.390 4.617 -0.227 RESID 61 (H): CA 56.700 56.700 55.096 1.605 RESID 61 (H): CB 28.800 28.800 29.207 -0.407 RESID 61 (H): H 8.550 8.550 8.076 0.474 RESID 62 (I): HA 4.010 4.010 4.049 -0.039 RESID 62 (I): C 173.800 173.800 176.102 -2.302 RESID 62 (I): CA 66.500 66.500 60.575 5.925 RESID 62 (I): CB 40.100 40.100 37.112 2.988 RESID 63 (D): N 125.100 125.100 120.924 4.176 RESID 63 (D): HA 4.600 4.600 4.302 0.298 RESID 63 (D): CA 52.800 52.800 55.250 -2.450 RESID 63 (D): CB 40.500 40.500 41.606 -1.106 RESID 63 (D): H 8.360 8.360 7.829 0.531 RESID 64 (I): HA 3.670 3.670 4.108 -0.438 RESID 64 (I): C 177.000 177.000 176.506 0.494 RESID 64 (I): CA 62.100 62.100 62.379 -0.279 RESID 64 (I): CB 36.600 36.600 38.566 -1.966 RESID 65 (G): N 107.600 107.600 108.070 -0.470 RESID 65 (G): C 177.000 177.000 176.006 0.994 RESID 65 (G): CA 47.300 47.300 47.044 0.256 RESID 65 (G): H 8.440 8.440 8.184 0.256 RESID 66 (V): N 121.800 121.800 122.465 -0.665 RESID 66 (V): HA 3.760 3.760 3.808 -0.048 RESID 66 (V): C 178.500 178.500 177.279 1.221 RESID 66 (V): CA 65.600 65.600 65.111 0.489 RESID 66 (V): CB 32.000 32.000 31.790 0.210 RESID 66 (V): H 7.550 7.550 8.126 -0.576 RESID 67 (L): N 120.900 120.900 119.211 1.689 RESID 67 (L): HA 4.070 4.070 4.034 0.036 RESID 67 (L): C 179.000 179.000 179.569 -0.569 RESID 67 (L): CA 57.600 57.600 57.871 -0.271 RESID 67 (L): CB 42.300 42.300 40.499 1.801 RESID 67 (L): H 7.650 7.650 7.451 0.199 RESID 68 (I): N 118.900 118.900 117.938 0.962 RESID 68 (I): HA 3.710 3.710 3.790 -0.080 RESID 68 (I): C 179.500 179.500 178.326 1.174 RESID 68 (I): CA 65.200 65.200 64.799 0.401 RESID 68 (I): CB 37.500 37.500 37.375 0.125 RESID 68 (I): H 8.580 8.580 7.641 0.939 RESID 69 (T): N 118.100 118.100 114.360 3.740 RESID 69 (T): HA 3.940 3.940 4.079 -0.139 RESID 69 (T): C 176.200 176.200 175.958 0.242 RESID 69 (T): CA 66.600 66.600 65.995 0.605 RESID 69 (T): CB 68.500 68.500 68.300 0.200 RESID 69 (T): H 7.840 7.840 7.592 0.248 RESID 70 (Q): N 121.600 121.600 119.780 1.820 RESID 70 (Q): HA 4.110 4.110 4.213 -0.103 RESID 70 (Q): C 178.100 178.100 177.992 0.108 RESID 70 (Q): CA 59.100 59.100 58.477 0.623 RESID 70 (Q): CB 28.300 28.300 28.854 -0.554 RESID 70 (Q): H 8.100 8.100 7.405 0.695 RESID 71 (M): N 118.700 118.700 118.246 0.454 RESID 71 (M): HA 4.010 4.010 4.438 -0.428 RESID 71 (M): C 176.300 176.300 178.223 -1.923 RESID 71 (M): CA 58.100 58.100 58.831 -0.731 RESID 71 (M): CB 33.600 33.600 32.916 0.684 RESID 71 (M): H 8.350 8.350 8.490 -0.140 RESID 72 (T): N 111.600 111.600 111.741 -0.141 RESID 72 (T): HA 3.940 3.940 4.144 -0.204 RESID 72 (T): C 175.800 175.800 175.194 0.606 RESID 72 (T): CA 65.300 65.300 64.662 0.639 RESID 72 (T): CB 69.100 69.100 69.222 -0.122 RESID 72 (T): H 7.840 7.840 7.805 0.035 RESID 73 (D): N 121.100 121.100 119.699 1.401 RESID 73 (D): HA 4.530 4.530 4.719 -0.189 RESID 73 (D): C 176.600 176.600 175.695 0.905 RESID 73 (D): CA 56.200 56.200 55.201 0.999 RESID 73 (D): CB 41.400 41.400 42.667 -1.267 RESID 73 (D): H 7.840 7.840 7.604 0.236 RESID 74 (E): N 121.100 121.100 119.106 1.994 RESID 74 (E): HA 4.340 4.340 4.620 -0.280 RESID 74 (E): C 173.800 173.800 175.117 -1.317 RESID 74 (E): CA 55.500 55.500 55.560 -0.060 RESID 74 (E): CB 30.600 30.600 31.893 -1.293 RESID 74 (E): H 7.980 7.980 8.412 -0.432 RESID 75 (M): N 125.800 125.800 125.780 0.020 RESID 75 (M): HA 4.710 4.710 4.855 -0.145 RESID 75 (M): CA 53.800 53.800 54.446 -0.646 RESID 75 (M): CB 31.700 31.700 31.825 -0.124 RESID 75 (M): H 8.380 8.380 8.606 -0.226 RESID 76 (P): HA 4.510 4.510 4.451 0.059 RESID 76 (P): C 175.700 175.700 176.441 -0.741 RESID 76 (P): CA 62.000 62.000 63.574 -1.574 RESID 76 (P): CB 31.800 31.800 32.289 -0.490 RESID 77 (R): N 119.700 119.700 116.982 2.718 RESID 77 (R): HA 4.270 4.270 4.519 -0.249 RESID 77 (R): CA 55.800 55.800 55.230 0.570 RESID 77 (R): CB 30.700 30.700 32.428 -1.728 RESID 77 (R): H 8.940 8.940 7.773 1.167 RESID 78 (E): N 124.700 124.700 124.620 0.080 RESID 78 (E): HA 3.960 3.960 4.023 -0.063 RESID 78 (E): C 179.000 179.000 178.160 0.840 RESID 78 (E): CA 59.800 59.800 59.552 0.248 RESID 78 (E): CB 29.000 29.000 29.738 -0.737 RESID 78 (E): H 9.170 9.170 8.961 0.209 RESID 79 (E): N 116.800 116.800 120.195 -3.395 RESID 79 (E): HA 4.120 4.120 4.142 -0.022 RESID 79 (E): C 179.100 179.100 178.579 0.521 RESID 79 (E): CA 59.700 59.700 59.763 -0.063 RESID 79 (E): CB 29.000 29.000 28.734 0.266 RESID 79 (E): H 9.660 9.660 8.768 0.892 RESID 80 (D): N 120.000 120.000 118.616 1.384 RESID 80 (D): HA 4.690 4.690 4.474 0.216 RESID 80 (D): C 177.300 177.300 178.629 -1.329 RESID 80 (D): CA 57.400 57.400 57.466 -0.066 RESID 80 (D): CB 41.600 41.600 40.240 1.360 RESID 80 (D): H 7.310 7.310 8.340 -1.030 RESID 81 (I): N 120.100 120.100 120.300 -0.200 RESID 81 (I): HA 3.490 3.490 3.695 -0.205 RESID 81 (I): CA 66.300 66.300 65.834 0.466 RESID 81 (I): CB 38.300 38.300 37.851 0.449 RESID 81 (I): H 7.610 7.610 8.284 -0.674 RESID 82 (E): N 118.100 118.100 120.427 -2.327 RESID 82 (E): HA 4.280 4.280 4.081 0.199 RESID 82 (E): C 177.800 177.800 178.469 -0.669 RESID 82 (E): CA 58.000 58.000 59.698 -1.698 RESID 82 (E): CB 28.800 28.800 29.295 -0.495 RESID 82 (E): H 8.550 8.550 8.419 0.131 RESID 83 (R): N 119.900 119.900 118.948 0.952 RESID 83 (R): HA 4.030 4.030 4.100 -0.070 RESID 83 (R): C 179.400 179.400 178.994 0.406 RESID 83 (R): CA 59.900 59.900 59.117 0.783 RESID 83 (R): CB 29.600 29.600 29.954 -0.354 RESID 83 (R): H 7.590 7.590 8.216 -0.626 RESID 84 (V): N 120.400 120.400 120.992 -0.592 RESID 84 (V): HA 3.750 3.750 3.878 -0.128 RESID 84 (V): C 177.400 177.400 177.290 0.110 RESID 84 (V): CA 66.900 66.900 65.777 1.123 RESID 84 (V): CB 31.900 31.900 32.269 -0.369 RESID 84 (V): H 7.550 7.550 8.477 -0.927 RESID 85 (R): N 121.600 121.600 120.258 1.342 RESID 85 (R): HA 4.010 4.010 4.245 -0.235 RESID 85 (R): C 178.100 178.100 179.034 -0.934 RESID 85 (R): CA 60.900 60.900 60.028 0.872 RESID 85 (R): CB 30.200 30.200 29.977 0.223 RESID 85 (R): H 9.090 9.090 8.416 0.674 RESID 86 (R): N 115.600 115.600 118.157 -2.557 RESID 86 (R): HA 3.880 3.880 4.146 -0.266 RESID 86 (R): C 179.000 179.000 178.750 0.250 RESID 86 (R): CA 59.400 59.400 58.969 0.431 RESID 86 (R): CB 30.400 30.400 29.600 0.800 RESID 86 (R): H 8.660 8.660 8.497 0.163 RESID 87 (H): N 118.000 118.000 120.671 -2.671 RESID 87 (H): HA 4.360 4.360 4.355 0.005 RESID 87 (H): C 178.400 178.400 177.467 0.933 RESID 87 (H): CA 59.600 59.600 59.550 0.050 RESID 87 (H): CB 30.700 30.700 29.995 0.705 RESID 87 (H): H 7.640 7.640 7.893 -0.253 RESID 88 (L): N 119.600 119.600 118.689 0.911 RESID 88 (L): HA 3.580 3.580 4.146 -0.566 RESID 88 (L): C 180.000 180.000 178.928 1.072 RESID 88 (L): CA 57.200 57.200 57.092 0.108 RESID 88 (L): CB 42.600 42.600 41.287 1.313 RESID 88 (L): H 8.650 8.650 8.694 -0.044 RESID 89 (A): N 118.500 118.500 122.617 -4.117 RESID 89 (A): HA 5.360 5.360 4.724 0.636 RESID 89 (A): C 180.400 180.400 179.942 0.458 RESID 89 (A): CA 53.600 53.600 54.773 -1.173 RESID 89 (A): CB 18.100 18.100 18.424 -0.324 RESID 89 (A): H 8.870 8.870 8.204 0.666 RESID 90 (L): N 119.400 119.400 117.574 1.826 RESID 90 (L): HA 4.210 4.210 3.981 0.229 RESID 90 (L): C 179.100 179.100 179.109 -0.009 RESID 90 (L): CA 57.500 57.500 57.053 0.447 RESID 90 (L): CB 41.700 41.700 41.620 0.080 RESID 90 (L): H 7.390 7.390 7.794 -0.404 RESID 91 (Q): N 114.500 114.500 115.936 -1.436 RESID 91 (Q): HA 4.700 4.700 4.401 0.299 RESID 91 (Q): C 175.800 175.800 176.692 -0.892 RESID 91 (Q): CA 54.500 54.500 56.030 -1.530 RESID 91 (Q): CB 28.100 28.100 30.111 -2.011 RESID 91 (Q): H 7.810 7.810 7.899 -0.089 RESID 92 (G): N 107.900 107.900 105.990 1.910 RESID 92 (G): C 172.100 172.100 171.622 0.478 RESID 92 (G): CA 44.000 44.000 44.961 -0.961 RESID 92 (G): H 7.710 7.710 8.240 -0.530 RESID 93 (W): N 114.200 114.200 121.575 -7.375 RESID 93 (W): CA 56.000 56.000 54.738 1.262 RESID 93 (W): CB 29.200 29.200 30.723 -1.522 RESID 93 (W): H 8.450 8.450 8.214 0.236 RESID 94 (P): HA 4.460 4.460 4.104 0.356 RESID 94 (P): CA 62.800 62.800 64.240 -1.440 RESID 94 (P): CB 31.600 31.600 31.128 0.472 RESID 95 (L): HA 3.500 3.500 4.124 -0.624 RESID 95 (L): C 175.000 175.000 178.386 -3.386 RESID 95 (L): CA 56.100 56.100 57.214 -1.114 RESID 95 (L): CB 42.100 42.100 40.793 1.307 RESID 96 (D): N 114.000 114.000 119.582 -5.582 RESID 96 (D): HA 4.950 4.950 4.649 0.301 RESID 96 (D): C 175.800 175.800 176.491 -0.691 RESID 96 (D): CA 54.000 54.000 56.398 -2.398 RESID 96 (D): CB 41.900 41.900 41.858 0.043 RESID 96 (D): H 7.230 7.230 7.707 -0.477 RESID 97 (D): N 123.200 123.200 120.272 2.928 RESID 97 (D): HA 4.610 4.610 5.028 -0.418 RESID 97 (D): CA 53.500 53.500 51.889 1.611 RESID 97 (D): CB 38.700 38.700 42.450 -3.749 RESID 97 (D): H 7.420 7.420 7.885 -0.465 RESID 98 (P): HA 4.290 4.290 3.716 0.574 RESID 98 (P): C 177.500 177.500 176.619 0.881 RESID 98 (P): CA 62.700 62.700 62.065 0.635 RESID 98 (P): CB 31.900 31.900 32.599 -0.699 RESID 99 (R): N 121.300 121.300 121.501 -0.201 RESID 99 (R): HA 3.710 3.710 4.182 -0.472 RESID 99 (R): C 176.500 176.500 175.845 0.655 RESID 99 (R): CA 56.100 56.100 57.589 -1.489 RESID 99 (R): CB 30.500 30.500 30.410 0.090 RESID 99 (R): H 8.390 8.390 8.209 0.181 RESID 100 (D): N 119.600 119.600 119.193 0.407 RESID 100 (D): HA 4.500 4.500 4.663 -0.163 RESID 100 (D): C 177.000 177.000 175.053 1.947 RESID 100 (D): CA 54.700 54.700 54.027 0.673 RESID 100 (D): CB 40.900 40.900 42.274 -1.374 RESID 100 (D): H 8.260 8.260 7.801 0.459 RESID 101 (G): N 109.300 109.300 111.078 -1.778 RESID 101 (G): CA 45.400 45.400 45.059 0.341 RESID 101 (G): H 8.450 8.450 8.360 0.090 RESID 102 (E): N 119.800 119.800 121.930 -2.130 RESID 102 (E): HA 4.310 4.310 4.217 0.093 RESID 102 (E): CA 56.000 56.000 55.732 0.268 RESID 102 (E): CB 30.500 30.500 29.015 1.485 RESID 102 (E): H 8.140 8.140 8.328 -0.188 RESID 103 (E): N 123.000 123.000 125.811 -2.811 RESID 103 (E): HA 4.560 4.560 4.405 0.155 RESID 103 (E): CA 54.300 54.300 54.529 -0.229 RESID 103 (E): CB 29.600 29.600 30.265 -0.665 RESID 103 (E): H 8.580 8.580 8.177 0.403 RESID 104 (P): HA 4.480 4.480 4.495 -0.015 RESID 104 (P): C 176.800 176.800 175.464 1.336 RESID 104 (P): CA 63.400 63.400 63.081 0.320 RESID 104 (P): CB 32.100 32.100 32.445 -0.345 RESID 105 (D): N 120.400 120.400 119.550 0.850 RESID 105 (D): HA 4.580 4.580 4.829 -0.249 RESID 105 (D): C 177.100 177.100 175.040 2.060 RESID 105 (D): CA 54.300 54.300 53.637 0.663 RESID 105 (D): CB 41.400 41.400 42.221 -0.821 RESID 105 (D): H 8.500 8.500 8.752 -0.252 RESID 106 (G): N 109.300 109.300 112.815 -3.515 RESID 106 (G): C 174.600 174.600 173.761 0.839 RESID 106 (G): CA 45.400 45.400 45.291 0.109 RESID 106 (G): H 8.360 8.360 8.349 0.011 RESID 107 (E): N 120.400 120.400 122.422 -2.022 RESID 107 (E): HA 4.340 4.340 4.358 -0.018 RESID 107 (E): C 177.100 177.100 176.098 1.002 RESID 107 (E): CA 56.500 56.500 56.941 -0.441 RESID 107 (E): CB 30.200 30.200 30.285 -0.085 RESID 107 (E): H 8.410 8.410 8.434 -0.024 RESID 108 (S): N 116.600 116.600 120.097 -3.497 RESID 108 (S): HA 4.450 4.450 4.756 -0.306 RESID 108 (S): C 175.300 175.300 175.024 0.276 RESID 108 (S): CA 58.700 58.700 57.904 0.796 RESID 108 (S): CB 63.800 63.800 63.932 -0.132 RESID 108 (S): H 8.460 8.460 8.567 -0.107 RESID 109 (G): N 110.800 110.800 113.280 -2.480 RESID 109 (G): C 174.500 174.500 174.734 -0.234 RESID 109 (G): CA 45.300 45.300 44.455 0.845 RESID 109 (G): H 8.500 8.500 8.621 -0.121 RESID 110 (G): N 108.800 108.800 108.944 -0.144 RESID 110 (G): CA 44.400 44.400 45.054 -0.654 RESID 110 (G): H 8.140 8.140 8.805 -0.665 RESID 111 (P): HA 4.610 4.610 5.303 -0.693 RESID 111 (P): C 176.000 176.000 177.277 -1.277 RESID 111 (P): CA 62.600 62.600 62.739 -0.139 RESID 111 (P): CB 34.600 34.600 32.495 2.105 N HA C CA CB H RESID 3 (G): -2.191 ----- 0.128 -0.112 ----- 0.528 RESID 4 (S): -1.340 0.257 0.574 -0.515 0.255 -0.350 RESID 5 (M): 2.099 0.175 ----- -1.634 -0.356 0.502 RESID 6 (V): 4.909 -0.242 -0.117 2.190 0.215 0.249 RESID 7 (N): 3.327 0.071 -1.573 -0.700 -0.804 -0.381 RESID 8 (A): 1.327 ----- 0.732 -0.005 -0.432 0.285 RESID 9 (F): 2.214 0.200 0.075 -0.269 0.460 0.200 RESID 10 (L): -1.776 -0.284 0.439 -0.048 0.247 0.152 RESID 11 (A): -0.879 0.123 1.190 -0.581 -0.110 -0.247 RESID 12 (K): 1.645 0.034 0.721 0.228 -0.207 0.045 RESID 13 (I): 0.429 -0.203 -0.070 -0.694 -1.213 -0.222 RESID 14 (A): 0.400 -0.078 -0.574 0.540 -0.041 0.259 RESID 15 (A): -3.169 0.054 1.504 0.166 -0.739 0.029 RESID 16 (W): 1.614 0.310 0.394 -1.716 -0.745 -0.444 RESID 17 (L): 1.212 0.411 0.213 0.077 0.450 0.134 RESID 18 (N): -0.380 -0.303 0.218 0.118 0.241 0.023 RESID 19 (A): -1.664 -0.174 1.017 0.071 -0.990 -0.170 RESID 20 (G): -2.128 ----- 0.118 0.220 ----- 0.125 RESID 21 (Y): 1.987 0.254 ----- 1.389 -0.961 0.071 RESID 22 (P): ----- -0.009 1.751 0.951 -0.148 ----- RESID 23 (E): -0.565 0.178 -0.103 -1.112 0.355 0.622 RESID 24 (G): -0.919 ----- 0.222 -1.699 ----- -0.150 RESID 25 (V): 0.810 -0.191 ----- 1.194 -0.911 0.098 RESID 26 (P): ----- -0.121 -0.555 0.278 0.321 ----- RESID 27 (G): -0.687 ----- ----- 1.319 ----- 0.049 RESID 28 (P): ----- 0.181 -0.779 -0.414 0.332 ----- RESID 29 (D): 0.106 -0.231 -1.043 -1.972 -0.820 -0.133 RESID 30 (R): -1.705 -0.357 -2.063 2.075 0.311 -0.661 RESID 31 (V): -2.357 -0.051 ----- 0.364 -0.398 0.809 RESID 32 (P): ----- ----- -1.760 -0.686 -0.380 ----- RESID 33 (L): -5.687 0.014 0.118 0.414 0.172 -0.133 RESID 34 (L): 1.118 -0.103 ----- 0.468 0.610 -0.215 RESID 35 (A): 0.452 -0.044 0.192 0.501 -0.562 0.527 RESID 36 (L): -1.132 -0.169 0.941 0.857 0.996 -0.115 RESID 37 (L): -3.546 0.009 1.552 0.173 -0.049 0.322 RESID 38 (T): 1.602 0.311 -0.663 0.155 1.444 0.330 RESID 39 (R): -2.635 0.162 -0.563 -0.016 0.377 -0.346 RESID 40 (R): -0.549 ----- -0.786 -0.459 3.179 -0.137 RESID 41 (L): -1.410 ----- -0.007 -0.565 0.923 0.946 RESID 42 (T): -3.382 0.060 -0.029 -0.384 0.720 0.361 RESID 43 (N): 0.333 -0.122 0.459 -1.160 -0.900 0.370 RESID 44 (D): -0.937 -0.012 1.251 ----- -0.434 -0.360 RESID 45 (E): 2.204 -0.120 ----- 0.275 0.428 0.173 RESID 46 (I): -1.858 -0.321 ----- 1.741 -0.077 -0.094 RESID 47 (K): -0.434 -0.082 -0.432 0.579 0.415 0.092 RESID 48 (A): -1.842 0.175 ----- -0.077 -0.092 -0.378 RESID 49 (I): 1.966 -0.069 -0.773 1.508 1.777 -0.151 RESID 50 (A): -0.326 -0.101 -0.039 0.390 -0.177 0.831 RESID 51 (E): -1.139 0.048 ----- 0.093 0.199 -0.295 RESID 52 (D): 0.063 -0.078 0.106 0.439 1.566 -0.345 RESID 53 (L): -1.874 -0.236 0.114 -0.257 -0.896 0.427 RESID 54 (E): 0.409 0.117 0.107 0.438 0.896 -0.443 RESID 55 (K): -0.653 0.074 ----- -0.080 0.420 0.199 RESID 56 (R): -0.429 0.050 ----- -1.014 -0.465 0.566 RESID 57 (A): ----- -0.309 ----- -0.234 -1.236 ----- RESID 58 (H): ----- -0.273 ----- 1.027 -3.235 ----- RESID 59 (F): 0.831 ----- -0.217 -2.092 0.291 -0.778 RESID 60 (D): 2.270 -0.171 ----- -0.336 -0.385 0.147 RESID 61 (H): 0.017 -0.227 ----- 1.605 -0.407 0.474 RESID 62 (I): ----- -0.039 -2.302 5.925 2.988 ----- RESID 63 (D): 4.176 0.298 ----- -2.450 -1.106 0.531 RESID 64 (I): ----- -0.438 0.494 -0.279 -1.966 ----- RESID 65 (G): -0.470 ----- 0.994 0.256 ----- 0.256 RESID 66 (V): -0.665 -0.048 1.221 0.489 0.210 -0.576 RESID 67 (L): 1.689 0.036 -0.569 -0.271 1.801 0.199 RESID 68 (I): 0.962 -0.080 1.174 0.401 0.125 0.939 RESID 69 (T): 3.740 -0.139 0.242 0.605 0.200 0.248 RESID 70 (Q): 1.820 -0.103 0.108 0.623 -0.554 0.695 RESID 71 (M): 0.454 -0.428 -1.923 -0.731 0.684 -0.140 RESID 72 (T): -0.141 -0.204 0.606 0.639 -0.122 0.035 RESID 73 (D): 1.401 -0.189 0.905 0.999 -1.267 0.236 RESID 74 (E): 1.994 -0.280 -1.317 -0.060 -1.293 -0.432 RESID 75 (M): 0.020 -0.145 ----- -0.646 -0.124 -0.226 RESID 76 (P): ----- 0.059 -0.741 -1.574 -0.490 ----- RESID 77 (R): 2.718 -0.249 ----- 0.570 -1.728 1.167 RESID 78 (E): 0.080 -0.063 0.840 0.248 -0.737 0.209 RESID 79 (E): -3.395 -0.022 0.521 -0.063 0.266 0.892 RESID 80 (D): 1.384 0.216 -1.329 -0.066 1.360 -1.030 RESID 81 (I): -0.200 -0.205 ----- 0.466 0.449 -0.674 RESID 82 (E): -2.327 0.199 -0.669 -1.698 -0.495 0.131 RESID 83 (R): 0.952 -0.070 0.406 0.783 -0.354 -0.626 RESID 84 (V): -0.592 -0.128 0.110 1.123 -0.369 -0.927 RESID 85 (R): 1.342 -0.235 -0.934 0.872 0.223 0.674 RESID 86 (R): -2.557 -0.266 0.250 0.431 0.800 0.163 RESID 87 (H): -2.671 0.005 0.933 0.050 0.705 -0.253 RESID 88 (L): 0.911 -0.566 1.072 0.108 1.313 -0.044 RESID 89 (A): -4.117 0.636 0.458 -1.173 -0.324 0.666 RESID 90 (L): 1.826 0.229 -0.009 0.447 0.080 -0.404 RESID 91 (Q): -1.436 0.299 -0.892 -1.530 -2.011 -0.089 RESID 92 (G): 1.910 ----- 0.478 -0.961 ----- -0.530 RESID 93 (W): -7.375 ----- ----- 1.262 -1.522 0.236 RESID 94 (P): ----- 0.356 ----- -1.440 0.472 ----- RESID 95 (L): ----- -0.624 -3.386 -1.114 1.307 ----- RESID 96 (D): -5.582 0.301 -0.691 -2.398 0.043 -0.477 RESID 97 (D): 2.928 -0.418 ----- 1.611 -3.749 -0.465 RESID 98 (P): ----- 0.574 0.881 0.635 -0.699 ----- RESID 99 (R): -0.201 -0.472 0.655 -1.489 0.090 0.181 RESID 100 (D): 0.407 -0.163 1.947 0.673 -1.374 0.459 RESID 101 (G): -1.778 ----- ----- 0.341 ----- 0.090 RESID 102 (E): -2.130 0.093 ----- 0.268 1.485 -0.188 RESID 103 (E): -2.811 0.155 ----- -0.229 -0.665 0.403 RESID 104 (P): ----- -0.015 1.336 0.320 -0.345 ----- RESID 105 (D): 0.850 -0.249 2.060 0.663 -0.821 -0.252 RESID 106 (G): -3.515 ----- 0.839 0.109 ----- 0.011 RESID 107 (E): -2.022 -0.018 1.002 -0.441 -0.085 -0.024 RESID 108 (S): -3.497 -0.306 0.276 0.796 -0.132 -0.107 RESID 109 (G): -2.480 ----- -0.234 0.845 ----- -0.121 RESID 110 (G): -0.144 ----- ----- -0.654 ----- -0.665 RESID 111 (P): ----- -0.693 -1.277 -0.139 2.105 ----- DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 95 Average Difference: 0.345 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 112 Average Difference: 0.040 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 83 Average Difference: -0.086 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 109 Average Difference: -0.061 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 100 Average Difference: 0.056 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 95 Average Difference: -0.038 +/- 0.437 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.568 -0.138 RESID 2 (P): C 177.600 177.600 177.662 -0.062 RESID 2 (P): CA 63.300 63.300 62.707 0.593 RESID 2 (P): CB 32.300 32.300 32.492 -0.193 RESID 3 (G): N 110.000 110.000 110.111 -0.111 RESID 3 (G): C 174.200 174.200 173.405 0.795 RESID 3 (G): CA 45.400 45.400 45.243 0.157 RESID 3 (G): H 8.700 8.700 8.427 0.273 RESID 4 (S): N 115.400 115.400 120.587 -5.187 RESID 4 (S): HA 4.440 4.440 5.090 -0.650 RESID 4 (S): C 174.800 174.800 174.199 0.601 RESID 4 (S): CA 58.400 58.400 56.828 1.572 RESID 4 (S): CB 63.800 63.800 64.779 -0.979 RESID 4 (S): H 8.210 8.210 8.052 0.158 RESID 5 (M): N 122.200 122.200 122.544 -0.344 RESID 5 (M): HA 4.510 4.510 4.729 -0.219 RESID 5 (M): CA 55.600 55.600 56.007 -0.407 RESID 5 (M): CB 32.900 32.900 33.501 -0.601 RESID 5 (M): H 8.570 8.570 9.225 -0.655 RESID 6 (V): N 120.000 120.000 118.677 1.323 RESID 6 (V): HA 4.050 4.050 4.117 -0.067 RESID 6 (V): C 175.700 175.700 175.654 0.046 RESID 6 (V): CA 62.700 62.700 61.144 1.556 RESID 6 (V): CB 32.500 32.500 32.344 0.156 RESID 6 (V): H 8.150 8.150 7.856 0.294 RESID 7 (N): N 122.000 122.000 118.348 3.652 RESID 7 (N): HA 4.660 4.660 4.589 0.071 RESID 7 (N): C 175.200 175.200 176.787 -1.587 RESID 7 (N): CA 53.200 53.200 54.011 -0.811 RESID 7 (N): CB 38.900 38.900 39.604 -0.704 RESID 7 (N): H 8.010 8.010 8.344 -0.334 RESID 8 (A): N 126.500 126.500 123.974 2.526 RESID 8 (A): C 180.200 180.200 179.265 0.935 RESID 8 (A): CA 55.500 55.500 55.439 0.061 RESID 8 (A): CB 18.400 18.400 18.711 -0.311 RESID 8 (A): H 9.020 9.020 8.555 0.465 RESID 9 (F): N 121.300 121.300 117.688 3.612 RESID 9 (F): HA 4.290 4.290 4.093 0.197 RESID 9 (F): C 177.200 177.200 177.145 0.055 RESID 9 (F): CA 61.300 61.300 61.606 -0.306 RESID 9 (F): CB 39.200 39.200 38.802 0.398 RESID 9 (F): H 8.570 8.570 8.391 0.179 RESID 10 (L): N 117.200 117.200 118.824 -1.624 RESID 10 (L): HA 3.700 3.700 3.923 -0.223 RESID 10 (L): C 179.700 179.700 178.952 0.748 RESID 10 (L): CA 57.600 57.600 57.632 -0.032 RESID 10 (L): CB 40.700 40.700 40.377 0.323 RESID 10 (L): H 8.150 8.150 8.001 0.149 RESID 11 (A): N 121.500 121.500 122.018 -0.518 RESID 11 (A): HA 4.020 4.020 3.926 0.094 RESID 11 (A): C 180.900 180.900 179.354 1.546 RESID 11 (A): CA 55.000 55.000 55.254 -0.254 RESID 11 (A): CB 18.000 18.000 18.051 -0.051 RESID 11 (A): H 8.460 8.460 8.685 -0.225 RESID 12 (K): N 120.700 120.700 119.435 1.265 RESID 12 (K): HA 4.050 4.050 4.011 0.039 RESID 12 (K): C 179.700 179.700 178.829 0.871 RESID 12 (K): CA 59.200 59.200 59.432 -0.232 RESID 12 (K): CB 31.600 31.600 32.414 -0.814 RESID 12 (K): H 7.820 7.820 7.895 -0.075 RESID 13 (I): N 120.100 120.100 119.625 0.475 RESID 13 (I): HA 3.690 3.690 3.840 -0.150 RESID 13 (I): C 178.100 178.100 178.051 0.049 RESID 13 (I): CA 63.000 63.000 63.508 -0.507 RESID 13 (I): CB 35.400 35.400 36.639 -1.239 RESID 13 (I): H 7.640 7.640 7.869 -0.229 RESID 14 (A): N 122.700 122.700 122.204 0.496 RESID 14 (A): HA 3.860 3.860 3.921 -0.061 RESID 14 (A): C 179.000 179.000 179.585 -0.585 RESID 14 (A): CA 56.000 56.000 55.436 0.564 RESID 14 (A): CB 18.000 18.000 17.979 0.021 RESID 14 (A): H 8.680 8.680 8.401 0.279 RESID 15 (A): N 118.700 118.700 121.676 -2.976 RESID 15 (A): HA 4.090 4.090 4.091 -0.001 RESID 15 (A): C 180.400 180.400 178.854 1.546 RESID 15 (A): CA 55.000 55.000 54.690 0.310 RESID 15 (A): CB 17.700 17.700 18.445 -0.745 RESID 15 (A): H 8.070 8.070 8.072 -0.002 RESID 16 (W): N 122.900 122.900 121.598 1.302 RESID 16 (W): HA 4.560 4.560 4.263 0.297 RESID 16 (W): C 178.400 178.400 177.868 0.532 RESID 16 (W): CA 59.600 59.600 61.348 -1.748 RESID 16 (W): CB 28.300 28.300 29.086 -0.786 RESID 16 (W): H 7.820 7.820 8.215 -0.395 RESID 17 (L): N 120.400 120.400 119.077 1.323 RESID 17 (L): HA 3.610 3.610 3.151 0.459 RESID 17 (L): C 179.000 179.000 178.773 0.227 RESID 17 (L): CA 57.900 57.900 57.923 -0.023 RESID 17 (L): CB 42.000 42.000 41.517 0.483 RESID 17 (L): H 8.630 8.630 8.601 0.029 RESID 18 (N): N 116.200 116.200 116.939 -0.739 RESID 18 (N): HA 4.310 4.310 4.600 -0.290 RESID 18 (N): C 177.100 177.100 176.907 0.193 RESID 18 (N): CA 55.600 55.600 55.680 -0.080 RESID 18 (N): CB 39.200 39.200 39.045 0.155 RESID 18 (N): H 8.350 8.350 8.212 0.138 RESID 19 (A): N 119.600 119.600 120.825 -1.225 RESID 19 (A): HA 4.090 4.090 4.178 -0.088 RESID 19 (A): C 180.100 180.100 179.144 0.956 RESID 19 (A): CA 54.200 54.200 54.234 -0.034 RESID 19 (A): CB 17.600 17.600 18.628 -1.028 RESID 19 (A): H 7.920 7.920 8.116 -0.196 RESID 20 (G): N 103.500 103.500 106.435 -2.935 RESID 20 (G): C 173.800 173.800 174.372 -0.572 RESID 20 (G): CA 45.800 45.800 45.552 0.248 RESID 20 (G): H 7.700 7.700 7.418 0.282 RESID 21 (Y): N 119.900 119.900 118.263 1.637 RESID 21 (Y): HA 5.170 5.170 4.974 0.196 RESID 21 (Y): CA 56.400 56.400 54.833 1.567 RESID 21 (Y): CB 37.800 37.800 38.370 -0.570 RESID 21 (Y): H 7.980 7.980 7.981 -0.001 RESID 22 (P): HA 4.500 4.500 4.561 -0.061 RESID 22 (P): C 178.700 178.700 176.917 1.783 RESID 22 (P): CA 65.000 65.000 63.990 1.010 RESID 22 (P): CB 32.000 32.000 32.180 -0.180 RESID 23 (E): N 116.300 116.300 118.096 -1.796 RESID 23 (E): HA 4.570 4.570 4.458 0.112 RESID 23 (E): C 176.300 176.300 176.384 -0.084 RESID 23 (E): CA 54.600 54.600 55.621 -1.021 RESID 23 (E): CB 29.500 29.500 29.463 0.037 RESID 23 (E): H 8.680 8.680 8.470 0.210 RESID 24 (G): N 108.100 108.100 107.743 0.357 RESID 24 (G): C 173.100 173.100 172.671 0.429 RESID 24 (G): CA 42.900 42.900 44.548 -1.648 RESID 24 (G): H 7.230 7.230 7.517 -0.287 RESID 25 (V): N 121.500 121.500 119.379 2.121 RESID 25 (V): HA 3.590 3.590 3.940 -0.350 RESID 25 (V): CA 59.300 59.300 57.923 1.377 RESID 25 (V): CB 32.100 32.100 33.638 -1.538 RESID 25 (V): H 8.050 8.050 8.074 -0.024 RESID 26 (P): HA 4.320 4.320 4.464 -0.144 RESID 26 (P): C 177.600 177.600 178.054 -0.454 RESID 26 (P): CA 62.900 62.900 62.369 0.531 RESID 26 (P): CB 33.100 33.100 33.250 -0.150 RESID 27 (G): N 109.000 109.000 108.947 0.053 RESID 27 (G): CA 49.100 49.100 47.531 1.569 RESID 27 (G): H 8.930 8.930 8.814 0.116 RESID 28 (P): HA 4.390 4.390 4.321 0.069 RESID 28 (P): C 175.800 175.800 176.220 -0.420 RESID 28 (P): CA 64.400 64.400 64.041 0.359 RESID 28 (P): CB 31.900 31.900 31.410 0.490 RESID 29 (D): N 115.000 115.000 117.902 -2.902 RESID 29 (D): HA 4.490 4.490 4.752 -0.262 RESID 29 (D): C 177.000 177.000 177.951 -0.951 RESID 29 (D): CA 53.900 53.900 56.100 -2.200 RESID 29 (D): CB 40.700 40.700 41.660 -0.960 RESID 29 (D): H 7.760 7.760 7.623 0.137 RESID 30 (R): N 119.900 119.900 121.685 -1.785 RESID 30 (R): HA 3.570 3.570 3.949 -0.379 RESID 30 (R): C 176.500 176.500 178.677 -2.177 RESID 30 (R): CA 61.900 61.900 59.757 2.143 RESID 30 (R): CB 30.500 30.500 30.303 0.197 RESID 30 (R): H 7.460 7.460 8.220 -0.760 RESID 31 (V): N 117.600 117.600 119.465 -1.865 RESID 31 (V): HA 3.820 3.820 3.939 -0.119 RESID 31 (V): CA 68.700 68.700 68.024 0.676 RESID 31 (V): CB 28.800 28.800 28.622 0.178 RESID 31 (V): H 9.080 9.080 8.296 0.784 RESID 32 (P): C 177.000 177.000 179.038 -2.038 RESID 32 (P): CA 65.200 65.200 65.778 -0.577 RESID 32 (P): CB 30.800 30.800 31.242 -0.442 RESID 33 (L): N 115.200 115.200 120.997 -5.797 RESID 33 (L): HA 4.120 4.120 4.111 0.009 RESID 33 (L): C 178.600 178.600 178.532 0.068 RESID 33 (L): CA 58.400 58.400 58.041 0.359 RESID 33 (L): CB 41.500 41.500 41.342 0.158 RESID 33 (L): H 8.010 8.010 8.146 -0.136 RESID 34 (L): N 120.400 120.400 119.083 1.317 RESID 34 (L): HA 3.930 3.930 4.055 -0.125 RESID 34 (L): CA 58.100 58.100 57.506 0.594 RESID 34 (L): CB 40.900 40.900 40.340 0.560 RESID 34 (L): H 8.220 8.220 8.339 -0.119 RESID 35 (A): N 123.100 123.100 122.904 0.196 RESID 35 (A): HA 4.040 4.040 4.069 -0.029 RESID 35 (A): C 179.500 179.500 179.487 0.013 RESID 35 (A): CA 55.500 55.500 55.036 0.464 RESID 35 (A): CB 17.900 17.900 18.475 -0.575 RESID 35 (A): H 8.560 8.560 8.079 0.481 RESID 36 (L): N 117.600 117.600 118.627 -1.027 RESID 36 (L): HA 4.120 4.120 4.269 -0.149 RESID 36 (L): C 180.100 180.100 179.234 0.866 RESID 36 (L): CA 58.200 58.200 57.296 0.904 RESID 36 (L): CB 42.800 42.800 41.741 1.059 RESID 36 (L): H 7.850 7.850 8.059 -0.209 RESID 37 (L): N 116.700 116.700 120.613 -3.913 RESID 37 (L): HA 4.100 4.100 4.080 0.020 RESID 37 (L): C 180.100 180.100 178.451 1.649 RESID 37 (L): CA 58.300 58.300 58.085 0.215 RESID 37 (L): CB 42.200 42.200 42.201 -0.001 RESID 37 (L): H 8.730 8.730 8.329 0.401 RESID 38 (T): N 110.600 110.600 109.672 0.928 RESID 38 (T): HA 4.440 4.440 4.079 0.361 RESID 38 (T): C 175.100 175.100 175.691 -0.591 RESID 38 (T): CA 64.200 64.200 64.550 -0.350 RESID 38 (T): CB 70.000 70.000 68.379 1.621 RESID 38 (T): H 8.660 8.660 8.454 0.206 RESID 39 (R): N 118.000 118.000 121.336 -3.336 RESID 39 (R): HA 4.280 4.280 4.161 0.119 RESID 39 (R): C 177.300 177.300 177.840 -0.540 RESID 39 (R): CA 58.300 58.300 58.162 0.138 RESID 39 (R): CB 30.200 30.200 29.954 0.246 RESID 39 (R): H 7.180 7.180 7.517 -0.337 RESID 40 (R): N 114.400 114.400 115.594 -1.194 RESID 40 (R): C 174.800 174.800 175.986 -1.186 RESID 40 (R): CA 55.300 55.300 56.043 -0.743 RESID 40 (R): CB 34.600 34.600 31.734 2.866 RESID 40 (R): H 7.520 7.520 7.610 -0.090 RESID 41 (L): N 119.400 119.400 120.642 -1.242 RESID 41 (L): C 177.100 177.100 177.013 0.087 RESID 41 (L): CA 53.700 53.700 54.373 -0.673 RESID 41 (L): CB 44.400 44.400 43.521 0.879 RESID 41 (L): H 8.380 8.380 7.408 0.972 RESID 42 (T): N 112.000 112.000 114.443 -2.443 RESID 42 (T): HA 4.440 4.440 4.372 0.068 RESID 42 (T): C 175.800 175.800 175.832 -0.032 RESID 42 (T): CA 60.500 60.500 60.914 -0.414 RESID 42 (T): CB 70.800 70.800 70.075 0.725 RESID 42 (T): H 9.330 9.330 9.032 0.298 RESID 43 (N): N 119.900 119.900 119.639 0.261 RESID 43 (N): HA 4.250 4.250 4.336 -0.086 RESID 43 (N): C 177.900 177.900 177.110 0.790 RESID 43 (N): CA 56.700 56.700 57.965 -1.264 RESID 43 (N): CB 37.200 37.200 38.033 -0.833 RESID 43 (N): H 9.140 9.140 8.781 0.359 RESID 44 (D): N 118.000 118.000 118.825 -0.825 RESID 44 (D): HA 4.400 4.400 4.407 -0.007 RESID 44 (D): C 179.600 179.600 178.705 0.895 RESID 44 (D): CB 40.300 40.300 40.247 0.053 RESID 44 (D): H 8.360 8.360 8.768 -0.408 RESID 45 (E): N 122.600 122.600 120.659 1.941 RESID 45 (E): HA 3.970 3.970 4.071 -0.101 RESID 45 (E): CA 59.400 59.400 59.133 0.267 RESID 45 (E): CB 30.300 30.300 29.810 0.490 RESID 45 (E): H 7.850 7.850 7.686 0.164 RESID 46 (I): N 118.900 118.900 120.475 -1.575 RESID 46 (I): HA 3.430 3.430 3.727 -0.297 RESID 46 (I): CA 66.000 66.000 64.181 1.819 RESID 46 (I): CB 37.700 37.700 37.742 -0.042 RESID 46 (I): H 8.290 8.290 8.174 0.116 RESID 47 (K): N 118.900 118.900 119.583 -0.683 RESID 47 (K): HA 3.870 3.870 3.904 -0.034 RESID 47 (K): C 178.400 178.400 178.849 -0.449 RESID 47 (K): CA 60.300 60.300 59.734 0.566 RESID 47 (K): CB 32.600 32.600 32.091 0.509 RESID 47 (K): H 8.290 8.290 8.165 0.125 RESID 48 (A): N 121.100 121.100 122.930 -1.830 RESID 48 (A): HA 4.170 4.170 3.947 0.223 RESID 48 (A): CA 55.100 55.100 55.200 -0.100 RESID 48 (A): CB 18.000 18.000 18.170 -0.170 RESID 48 (A): H 7.710 7.710 8.133 -0.423 RESID 49 (I): N 119.900 119.900 117.870 2.030 RESID 49 (I): HA 3.650 3.650 3.705 -0.055 RESID 49 (I): C 177.300 177.300 178.031 -0.731 RESID 49 (I): CA 65.000 65.000 63.199 1.801 RESID 49 (I): CB 38.100 38.100 36.268 1.832 RESID 49 (I): H 8.130 8.130 8.244 -0.114 RESID 50 (A): N 122.000 122.000 122.245 -0.245 RESID 50 (A): HA 3.860 3.860 3.919 -0.059 RESID 50 (A): C 179.800 179.800 179.729 0.071 RESID 50 (A): CA 55.700 55.700 55.175 0.525 RESID 50 (A): CB 17.900 17.900 18.216 -0.316 RESID 50 (A): H 8.730 8.730 7.891 0.839 RESID 51 (E): N 116.900 116.900 118.528 -1.628 RESID 51 (E): HA 4.020 4.020 3.867 0.153 RESID 51 (E): CA 59.400 59.400 59.364 0.036 RESID 51 (E): CB 29.500 29.500 29.186 0.313 RESID 51 (E): H 8.220 8.220 8.369 -0.149 RESID 52 (D): N 120.300 120.300 120.087 0.213 RESID 52 (D): HA 4.390 4.390 4.365 0.025 RESID 52 (D): C 178.900 178.900 178.700 0.200 RESID 52 (D): CA 57.500 57.500 57.202 0.298 RESID 52 (D): CB 42.500 42.500 40.830 1.670 RESID 52 (D): H 7.700 7.700 8.186 -0.486 RESID 53 (L): N 118.300 118.300 119.214 -0.914 RESID 53 (L): HA 3.730 3.730 3.587 0.143 RESID 53 (L): C 179.000 179.000 178.981 0.019 RESID 53 (L): CA 57.500 57.500 57.423 0.077 RESID 53 (L): CB 41.100 41.100 41.137 -0.037 RESID 53 (L): H 8.290 8.290 7.325 0.965 RESID 54 (E): N 118.700 118.700 118.741 -0.041 RESID 54 (E): HA 4.220 4.220 4.052 0.168 RESID 54 (E): C 178.200 178.200 178.666 -0.466 RESID 54 (E): CA 58.700 58.700 58.858 -0.157 RESID 54 (E): CB 29.900 29.900 29.339 0.561 RESID 54 (E): H 8.070 8.070 8.216 -0.146 RESID 55 (K): N 117.700 117.700 116.636 1.064 RESID 55 (K): HA 4.150 4.150 4.198 -0.048 RESID 55 (K): CA 58.300 58.300 57.900 0.400 RESID 55 (K): CB 32.700 32.700 32.549 0.151 RESID 55 (K): H 7.750 7.750 7.904 -0.154 RESID 56 (R): N 117.100 117.100 117.797 -0.697 RESID 56 (R): HA 4.270 4.270 4.191 0.079 RESID 56 (R): CA 56.800 56.800 58.571 -1.771 RESID 56 (R): CB 31.000 31.000 30.954 0.046 RESID 56 (R): H 8.270 8.270 7.640 0.630 RESID 57 (A): HA 4.360 4.360 4.458 -0.098 RESID 57 (A): CA 52.100 52.100 52.838 -0.738 RESID 57 (A): CB 19.200 19.200 20.150 -0.950 RESID 58 (H): HA 4.510 4.510 5.023 -0.513 RESID 58 (H): CA 56.200 56.200 56.179 0.021 RESID 58 (H): CB 27.300 27.300 30.184 -2.885 RESID 59 (F): N 120.400 120.400 124.568 -4.168 RESID 59 (F): C 175.500 175.500 176.272 -0.772 RESID 59 (F): CA 57.200 57.200 57.449 -0.249 RESID 59 (F): CB 39.300 39.300 39.585 -0.285 RESID 59 (F): H 7.710 7.710 8.780 -1.070 RESID 60 (D): N 120.800 120.800 119.082 1.718 RESID 60 (D): HA 4.490 4.490 4.628 -0.138 RESID 60 (D): CA 54.300 54.300 54.254 0.046 RESID 60 (D): CB 41.100 41.100 42.271 -1.171 RESID 60 (D): H 8.180 8.180 8.360 -0.180 RESID 61 (H): N 118.300 118.300 117.015 1.285 RESID 61 (H): HA 4.390 4.390 4.498 -0.108 RESID 61 (H): CA 56.700 56.700 56.020 0.680 RESID 61 (H): CB 28.800 28.800 29.316 -0.516 RESID 61 (H): H 8.550 8.550 8.680 -0.130 RESID 62 (I): HA 4.010 4.010 4.067 -0.057 RESID 62 (I): C 173.800 173.800 175.965 -2.165 RESID 62 (I): CA 66.500 66.500 61.197 5.303 RESID 62 (I): CB 40.100 40.100 37.102 2.998 RESID 63 (D): N 125.100 125.100 122.372 2.728 RESID 63 (D): HA 4.600 4.600 4.321 0.279 RESID 63 (D): CA 52.800 52.800 55.361 -2.561 RESID 63 (D): CB 40.500 40.500 41.444 -0.944 RESID 63 (D): H 8.360 8.360 7.641 0.719 RESID 64 (I): HA 3.670 3.670 3.783 -0.113 RESID 64 (I): C 177.000 177.000 176.846 0.154 RESID 64 (I): CA 62.100 62.100 63.702 -1.602 RESID 64 (I): CB 36.600 36.600 38.318 -1.718 RESID 65 (G): N 107.600 107.600 107.071 0.529 RESID 65 (G): C 177.000 177.000 176.080 0.920 RESID 65 (G): CA 47.300 47.300 46.987 0.313 RESID 65 (G): H 8.440 8.440 7.994 0.446 RESID 66 (V): N 121.800 121.800 121.971 -0.171 RESID 66 (V): HA 3.760 3.760 3.768 -0.008 RESID 66 (V): C 178.500 178.500 177.726 0.774 RESID 66 (V): CA 65.600 65.600 65.399 0.201 RESID 66 (V): CB 32.000 32.000 31.204 0.796 RESID 66 (V): H 7.550 7.550 7.771 -0.221 RESID 67 (L): N 120.900 120.900 119.006 1.894 RESID 67 (L): HA 4.070 4.070 4.059 0.011 RESID 67 (L): C 179.000 179.000 179.464 -0.464 RESID 67 (L): CA 57.600 57.600 57.734 -0.134 RESID 67 (L): CB 42.300 42.300 40.385 1.915 RESID 67 (L): H 7.650 7.650 7.511 0.139 RESID 68 (I): N 118.900 118.900 118.952 -0.052 RESID 68 (I): HA 3.710 3.710 3.789 -0.079 RESID 68 (I): C 179.500 179.500 178.235 1.265 RESID 68 (I): CA 65.200 65.200 64.980 0.220 RESID 68 (I): CB 37.500 37.500 37.332 0.168 RESID 68 (I): H 8.580 8.580 7.378 1.202 RESID 69 (T): N 118.100 118.100 113.825 4.275 RESID 69 (T): HA 3.940 3.940 4.047 -0.107 RESID 69 (T): C 176.200 176.200 176.246 -0.046 RESID 69 (T): CA 66.600 66.600 66.259 0.341 RESID 69 (T): CB 68.500 68.500 68.091 0.409 RESID 69 (T): H 7.840 7.840 7.592 0.248 RESID 70 (Q): N 121.600 121.600 120.058 1.542 RESID 70 (Q): HA 4.110 4.110 4.200 -0.090 RESID 70 (Q): C 178.100 178.100 177.952 0.148 RESID 70 (Q): CA 59.100 59.100 58.642 0.459 RESID 70 (Q): CB 28.300 28.300 28.660 -0.360 RESID 70 (Q): H 8.100 8.100 7.283 0.817 RESID 71 (M): N 118.700 118.700 118.190 0.510 RESID 71 (M): HA 4.010 4.010 4.377 -0.367 RESID 71 (M): C 176.300 176.300 178.115 -1.815 RESID 71 (M): CA 58.100 58.100 58.911 -0.811 RESID 71 (M): CB 33.600 33.600 32.771 0.829 RESID 71 (M): H 8.350 8.350 8.453 -0.103 RESID 72 (T): N 111.600 111.600 110.849 0.751 RESID 72 (T): HA 3.940 3.940 4.099 -0.159 RESID 72 (T): C 175.800 175.800 175.521 0.279 RESID 72 (T): CA 65.300 65.300 65.216 0.084 RESID 72 (T): CB 69.100 69.100 69.147 -0.047 RESID 72 (T): H 7.840 7.840 7.859 -0.019 RESID 73 (D): N 121.100 121.100 119.045 2.055 RESID 73 (D): HA 4.530 4.530 4.679 -0.149 RESID 73 (D): C 176.600 176.600 176.182 0.418 RESID 73 (D): CA 56.200 56.200 55.576 0.624 RESID 73 (D): CB 41.400 41.400 42.433 -1.033 RESID 73 (D): H 7.840 7.840 7.621 0.219 RESID 74 (E): N 121.100 121.100 119.366 1.734 RESID 74 (E): HA 4.340 4.340 4.591 -0.251 RESID 74 (E): C 173.800 173.800 175.231 -1.431 RESID 74 (E): CA 55.500 55.500 55.506 -0.006 RESID 74 (E): CB 30.600 30.600 31.155 -0.555 RESID 74 (E): H 7.980 7.980 8.408 -0.428 RESID 75 (M): N 125.800 125.800 126.025 -0.225 RESID 75 (M): HA 4.710 4.710 4.815 -0.105 RESID 75 (M): CA 53.800 53.800 54.595 -0.795 RESID 75 (M): CB 31.700 31.700 31.747 -0.047 RESID 75 (M): H 8.380 8.380 8.537 -0.157 RESID 76 (P): HA 4.510 4.510 4.447 0.063 RESID 76 (P): C 175.700 175.700 176.340 -0.640 RESID 76 (P): CA 62.000 62.000 63.900 -1.900 RESID 76 (P): CB 31.800 31.800 32.337 -0.536 RESID 77 (R): N 119.700 119.700 117.061 2.639 RESID 77 (R): HA 4.270 4.270 4.538 -0.268 RESID 77 (R): CA 55.800 55.800 55.258 0.542 RESID 77 (R): CB 30.700 30.700 32.379 -1.679 RESID 77 (R): H 8.940 8.940 7.780 1.160 RESID 78 (E): N 124.700 124.700 123.728 0.972 RESID 78 (E): HA 3.960 3.960 3.980 -0.020 RESID 78 (E): C 179.000 179.000 178.054 0.946 RESID 78 (E): CA 59.800 59.800 59.589 0.211 RESID 78 (E): CB 29.000 29.000 29.688 -0.688 RESID 78 (E): H 9.170 9.170 8.840 0.330 RESID 79 (E): N 116.800 116.800 120.495 -3.695 RESID 79 (E): HA 4.120 4.120 4.104 0.016 RESID 79 (E): C 179.100 179.100 178.261 0.839 RESID 79 (E): CA 59.700 59.700 59.758 -0.058 RESID 79 (E): CB 29.000 29.000 28.875 0.124 RESID 79 (E): H 9.660 9.660 8.677 0.983 RESID 80 (D): N 120.000 120.000 118.380 1.620 RESID 80 (D): HA 4.690 4.690 4.403 0.287 RESID 80 (D): C 177.300 177.300 178.916 -1.616 RESID 80 (D): CA 57.400 57.400 57.228 0.172 RESID 80 (D): CB 41.600 41.600 40.138 1.462 RESID 80 (D): H 7.310 7.310 8.341 -1.031 RESID 81 (I): N 120.100 120.100 120.072 0.028 RESID 81 (I): HA 3.490 3.490 3.679 -0.189 RESID 81 (I): CA 66.300 66.300 65.821 0.479 RESID 81 (I): CB 38.300 38.300 37.874 0.426 RESID 81 (I): H 7.610 7.610 8.278 -0.668 RESID 82 (E): N 118.100 118.100 120.232 -2.132 RESID 82 (E): HA 4.280 4.280 4.056 0.224 RESID 82 (E): C 177.800 177.800 178.833 -1.033 RESID 82 (E): CA 58.000 58.000 59.657 -1.657 RESID 82 (E): CB 28.800 28.800 29.266 -0.466 RESID 82 (E): H 8.550 8.550 8.404 0.146 RESID 83 (R): N 119.900 119.900 119.493 0.407 RESID 83 (R): HA 4.030 4.030 4.013 0.017 RESID 83 (R): C 179.400 179.400 179.024 0.376 RESID 83 (R): CA 59.900 59.900 59.738 0.162 RESID 83 (R): CB 29.600 29.600 30.304 -0.704 RESID 83 (R): H 7.590 7.590 8.078 -0.488 RESID 84 (V): N 120.400 120.400 119.982 0.418 RESID 84 (V): HA 3.750 3.750 3.805 -0.055 RESID 84 (V): C 177.400 177.400 177.468 -0.068 RESID 84 (V): CA 66.900 66.900 66.027 0.873 RESID 84 (V): CB 31.900 31.900 32.050 -0.150 RESID 84 (V): H 7.550 7.550 8.511 -0.961 RESID 85 (R): N 121.600 121.600 119.276 2.324 RESID 85 (R): HA 4.010 4.010 4.334 -0.324 RESID 85 (R): C 178.100 178.100 178.674 -0.574 RESID 85 (R): CA 60.900 60.900 59.804 1.096 RESID 85 (R): CB 30.200 30.200 29.922 0.278 RESID 85 (R): H 9.090 9.090 8.451 0.639 RESID 86 (R): N 115.600 115.600 118.440 -2.840 RESID 86 (R): HA 3.880 3.880 4.100 -0.220 RESID 86 (R): C 179.000 179.000 178.847 0.153 RESID 86 (R): CA 59.400 59.400 58.937 0.463 RESID 86 (R): CB 30.400 30.400 29.626 0.774 RESID 86 (R): H 8.660 8.660 8.506 0.154 RESID 87 (H): N 118.000 118.000 119.541 -1.541 RESID 87 (H): HA 4.360 4.360 4.403 -0.043 RESID 87 (H): C 178.400 178.400 177.351 1.049 RESID 87 (H): CA 59.600 59.600 59.355 0.245 RESID 87 (H): CB 30.700 30.700 30.227 0.473 RESID 87 (H): H 7.640 7.640 7.935 -0.295 RESID 88 (L): N 119.600 119.600 119.537 0.063 RESID 88 (L): HA 3.580 3.580 4.153 -0.573 RESID 88 (L): C 180.000 180.000 178.829 1.171 RESID 88 (L): CA 57.200 57.200 57.075 0.125 RESID 88 (L): CB 42.600 42.600 41.262 1.338 RESID 88 (L): H 8.650 8.650 8.601 0.049 RESID 89 (A): N 118.500 118.500 122.343 -3.843 RESID 89 (A): HA 5.360 5.360 4.662 0.698 RESID 89 (A): C 180.400 180.400 179.536 0.864 RESID 89 (A): CA 53.600 53.600 54.944 -1.344 RESID 89 (A): CB 18.100 18.100 18.481 -0.381 RESID 89 (A): H 8.870 8.870 8.245 0.625 RESID 90 (L): N 119.400 119.400 117.137 2.263 RESID 90 (L): HA 4.210 4.210 3.999 0.211 RESID 90 (L): C 179.100 179.100 178.733 0.367 RESID 90 (L): CA 57.500 57.500 57.079 0.421 RESID 90 (L): CB 41.700 41.700 41.436 0.264 RESID 90 (L): H 7.390 7.390 7.534 -0.144 RESID 91 (Q): N 114.500 114.500 116.387 -1.887 RESID 91 (Q): HA 4.700 4.700 4.331 0.369 RESID 91 (Q): C 175.800 175.800 176.904 -1.104 RESID 91 (Q): CA 54.500 54.500 56.261 -1.761 RESID 91 (Q): CB 28.100 28.100 29.884 -1.784 RESID 91 (Q): H 7.810 7.810 7.852 -0.042 RESID 92 (G): N 107.900 107.900 105.830 2.070 RESID 92 (G): C 172.100 172.100 171.958 0.142 RESID 92 (G): CA 44.000 44.000 45.019 -1.019 RESID 92 (G): H 7.710 7.710 8.285 -0.575 RESID 93 (W): N 114.200 114.200 121.745 -7.545 RESID 93 (W): CA 56.000 56.000 54.914 1.086 RESID 93 (W): CB 29.200 29.200 30.486 -1.286 RESID 93 (W): H 8.450 8.450 8.323 0.127 RESID 94 (P): HA 4.460 4.460 4.259 0.201 RESID 94 (P): CA 62.800 62.800 63.872 -1.072 RESID 94 (P): CB 31.600 31.600 31.241 0.359 RESID 95 (L): HA 3.500 3.500 4.014 -0.514 RESID 95 (L): C 175.000 175.000 177.904 -2.904 RESID 95 (L): CA 56.100 56.100 56.072 0.028 RESID 95 (L): CB 42.100 42.100 40.389 1.711 RESID 96 (D): N 114.000 114.000 120.101 -6.101 RESID 96 (D): HA 4.950 4.950 4.600 0.350 RESID 96 (D): C 175.800 175.800 175.770 0.030 RESID 96 (D): CA 54.000 54.000 57.322 -3.322 RESID 96 (D): CB 41.900 41.900 41.955 -0.055 RESID 96 (D): H 7.230 7.230 7.612 -0.382 RESID 97 (D): N 123.200 123.200 115.057 8.143 RESID 97 (D): HA 4.610 4.610 4.877 -0.267 RESID 97 (D): CA 53.500 53.500 52.196 1.304 RESID 97 (D): CB 38.700 38.700 43.328 -4.628 RESID 97 (D): H 7.420 7.420 7.673 -0.253 RESID 98 (P): HA 4.290 4.290 2.665 1.625 RESID 98 (P): C 177.500 177.500 176.535 0.965 RESID 98 (P): CA 62.700 62.700 62.250 0.450 RESID 98 (P): CB 31.900 31.900 32.020 -0.120 RESID 99 (R): N 121.300 121.300 117.810 3.490 RESID 99 (R): HA 3.710 3.710 4.213 -0.502 RESID 99 (R): C 176.500 176.500 175.945 0.555 RESID 99 (R): CA 56.100 56.100 57.247 -1.147 RESID 99 (R): CB 30.500 30.500 30.587 -0.087 RESID 99 (R): H 8.390 8.390 8.114 0.276 RESID 100 (D): N 119.600 119.600 119.684 -0.084 RESID 100 (D): HA 4.500 4.500 4.641 -0.141 RESID 100 (D): C 177.000 177.000 175.937 1.063 RESID 100 (D): CA 54.700 54.700 52.503 2.197 RESID 100 (D): CB 40.900 40.900 39.552 1.348 RESID 100 (D): H 8.260 8.260 7.870 0.390 RESID 101 (G): N 109.300 109.300 109.357 -0.057 RESID 101 (G): CA 45.400 45.400 44.700 0.700 RESID 101 (G): H 8.450 8.450 8.554 -0.104 RESID 102 (E): N 119.800 119.800 123.104 -3.304 RESID 102 (E): HA 4.310 4.310 4.362 -0.052 RESID 102 (E): CA 56.000 56.000 55.779 0.221 RESID 102 (E): CB 30.500 30.500 30.735 -0.235 RESID 102 (E): H 8.140 8.140 7.878 0.262 RESID 103 (E): N 123.000 123.000 126.418 -3.418 RESID 103 (E): HA 4.560 4.560 4.571 -0.011 RESID 103 (E): CA 54.300 54.300 53.777 0.523 RESID 103 (E): CB 29.600 29.600 29.733 -0.133 RESID 103 (E): H 8.580 8.580 8.495 0.085 RESID 104 (P): HA 4.480 4.480 4.586 -0.106 RESID 104 (P): C 176.800 176.800 176.182 0.618 RESID 104 (P): CA 63.400 63.400 62.308 1.092 RESID 104 (P): CB 32.100 32.100 32.396 -0.296 RESID 105 (D): N 120.400 120.400 120.185 0.215 RESID 105 (D): HA 4.580 4.580 4.577 0.003 RESID 105 (D): C 177.100 177.100 177.164 -0.064 RESID 105 (D): CA 54.300 54.300 54.621 -0.321 RESID 105 (D): CB 41.400 41.400 40.852 0.548 RESID 105 (D): H 8.500 8.500 8.542 -0.042 RESID 106 (G): N 109.300 109.300 113.899 -4.599 RESID 106 (G): C 174.600 174.600 174.666 -0.066 RESID 106 (G): CA 45.400 45.400 44.934 0.466 RESID 106 (G): H 8.360 8.360 8.846 -0.486 RESID 107 (E): N 120.400 120.400 122.403 -2.003 RESID 107 (E): HA 4.340 4.340 4.173 0.167 RESID 107 (E): C 177.100 177.100 177.262 -0.162 RESID 107 (E): CA 56.500 56.500 56.276 0.224 RESID 107 (E): CB 30.200 30.200 29.658 0.542 RESID 107 (E): H 8.410 8.410 7.929 0.481 RESID 108 (S): N 116.600 116.600 114.026 2.574 RESID 108 (S): HA 4.450 4.450 4.305 0.145 RESID 108 (S): C 175.300 175.300 175.919 -0.619 RESID 108 (S): CA 58.700 58.700 59.210 -0.510 RESID 108 (S): CB 63.800 63.800 63.005 0.795 RESID 108 (S): H 8.460 8.460 8.183 0.277 RESID 109 (G): N 110.800 110.800 111.166 -0.366 RESID 109 (G): C 174.500 174.500 174.208 0.292 RESID 109 (G): CA 45.300 45.300 45.954 -0.654 RESID 109 (G): H 8.500 8.500 8.101 0.399 RESID 110 (G): N 108.800 108.800 107.773 1.027 RESID 110 (G): CA 44.400 44.400 44.940 -0.540 RESID 110 (G): H 8.140 8.140 7.605 0.535 RESID 111 (P): HA 4.610 4.610 4.434 0.176 RESID 111 (P): C 176.000 176.000 176.501 -0.501 RESID 111 (P): CA 62.600 62.600 63.680 -1.080 RESID 111 (P): CB 34.600 34.600 32.232 2.368 N HA C CA CB H RESID 3 (G): -0.111 ----- 0.795 0.157 ----- 0.273 RESID 4 (S): -5.187 -0.650 0.601 1.572 -0.979 0.158 RESID 5 (M): -0.344 -0.219 ----- -0.407 -0.601 -0.655 RESID 6 (V): 1.323 -0.067 0.046 1.556 0.156 0.294 RESID 7 (N): 3.652 0.071 -1.587 -0.811 -0.704 -0.334 RESID 8 (A): 2.526 ----- 0.935 0.061 -0.311 0.465 RESID 9 (F): 3.612 0.197 0.055 -0.306 0.398 0.179 RESID 10 (L): -1.624 -0.223 0.748 -0.032 0.323 0.149 RESID 11 (A): -0.518 0.094 1.546 -0.254 -0.051 -0.225 RESID 12 (K): 1.265 0.039 0.871 -0.232 -0.814 -0.075 RESID 13 (I): 0.475 -0.150 0.049 -0.507 -1.239 -0.229 RESID 14 (A): 0.496 -0.061 -0.585 0.564 0.021 0.279 RESID 15 (A): -2.976 -0.001 1.546 0.310 -0.745 -0.002 RESID 16 (W): 1.302 0.297 0.532 -1.748 -0.786 -0.395 RESID 17 (L): 1.323 0.459 0.227 -0.023 0.483 0.029 RESID 18 (N): -0.739 -0.290 0.193 -0.080 0.155 0.138 RESID 19 (A): -1.225 -0.088 0.956 -0.034 -1.028 -0.196 RESID 20 (G): -2.935 ----- -0.572 0.248 ----- 0.282 RESID 21 (Y): 1.637 0.196 ----- 1.567 -0.570 -0.001 RESID 22 (P): ----- -0.061 1.783 1.010 -0.180 ----- RESID 23 (E): -1.796 0.112 -0.084 -1.021 0.037 0.210 RESID 24 (G): 0.357 ----- 0.429 -1.648 ----- -0.287 RESID 25 (V): 2.121 -0.350 ----- 1.377 -1.538 -0.024 RESID 26 (P): ----- -0.144 -0.454 0.531 -0.150 ----- RESID 27 (G): 0.053 ----- ----- 1.569 ----- 0.116 RESID 28 (P): ----- 0.069 -0.420 0.359 0.490 ----- RESID 29 (D): -2.902 -0.262 -0.951 -2.200 -0.960 0.137 RESID 30 (R): -1.785 -0.379 -2.177 2.143 0.197 -0.760 RESID 31 (V): -1.865 -0.119 ----- 0.676 0.178 0.784 RESID 32 (P): ----- ----- -2.038 -0.577 -0.442 ----- RESID 33 (L): -5.797 0.009 0.068 0.359 0.158 -0.136 RESID 34 (L): 1.317 -0.125 ----- 0.594 0.560 -0.119 RESID 35 (A): 0.196 -0.029 0.013 0.464 -0.575 0.481 RESID 36 (L): -1.027 -0.149 0.866 0.904 1.059 -0.209 RESID 37 (L): -3.913 0.020 1.649 0.215 -0.001 0.401 RESID 38 (T): 0.928 0.361 -0.591 -0.350 1.621 0.206 RESID 39 (R): -3.336 0.119 -0.540 0.138 0.246 -0.337 RESID 40 (R): -1.194 ----- -1.186 -0.743 2.866 -0.090 RESID 41 (L): -1.242 ----- 0.087 -0.673 0.879 0.972 RESID 42 (T): -2.443 0.068 -0.032 -0.414 0.725 0.298 RESID 43 (N): 0.261 -0.086 0.790 -1.264 -0.833 0.359 RESID 44 (D): -0.825 -0.007 0.895 ----- 0.053 -0.408 RESID 45 (E): 1.941 -0.101 ----- 0.267 0.490 0.164 RESID 46 (I): -1.575 -0.297 ----- 1.819 -0.042 0.116 RESID 47 (K): -0.683 -0.034 -0.449 0.566 0.509 0.125 RESID 48 (A): -1.830 0.223 ----- -0.100 -0.170 -0.423 RESID 49 (I): 2.030 -0.055 -0.731 1.801 1.832 -0.114 RESID 50 (A): -0.245 -0.059 0.071 0.525 -0.316 0.839 RESID 51 (E): -1.628 0.153 ----- 0.036 0.313 -0.149 RESID 52 (D): 0.213 0.025 0.200 0.298 1.670 -0.486 RESID 53 (L): -0.914 0.143 0.019 0.077 -0.037 0.965 RESID 54 (E): -0.041 0.168 -0.466 -0.157 0.561 -0.146 RESID 55 (K): 1.064 -0.048 ----- 0.400 0.151 -0.154 RESID 56 (R): -0.697 0.079 ----- -1.771 0.046 0.630 RESID 57 (A): ----- -0.098 ----- -0.738 -0.950 ----- RESID 58 (H): ----- -0.513 ----- 0.021 -2.885 ----- RESID 59 (F): -4.168 ----- -0.772 -0.249 -0.285 -1.070 RESID 60 (D): 1.718 -0.138 ----- 0.046 -1.171 -0.180 RESID 61 (H): 1.285 -0.108 ----- 0.680 -0.516 -0.130 RESID 62 (I): ----- -0.057 -2.165 5.303 2.998 ----- RESID 63 (D): 2.728 0.279 ----- -2.561 -0.944 0.719 RESID 64 (I): ----- -0.113 0.154 -1.602 -1.718 ----- RESID 65 (G): 0.529 ----- 0.920 0.313 ----- 0.446 RESID 66 (V): -0.171 -0.008 0.774 0.201 0.796 -0.221 RESID 67 (L): 1.894 0.011 -0.464 -0.134 1.915 0.139 RESID 68 (I): -0.052 -0.079 1.265 0.220 0.168 1.202 RESID 69 (T): 4.275 -0.107 -0.046 0.341 0.409 0.248 RESID 70 (Q): 1.542 -0.090 0.148 0.459 -0.360 0.817 RESID 71 (M): 0.510 -0.367 -1.815 -0.811 0.829 -0.103 RESID 72 (T): 0.751 -0.159 0.279 0.084 -0.047 -0.019 RESID 73 (D): 2.055 -0.149 0.418 0.624 -1.033 0.219 RESID 74 (E): 1.734 -0.251 -1.431 -0.006 -0.555 -0.428 RESID 75 (M): -0.225 -0.105 ----- -0.795 -0.047 -0.157 RESID 76 (P): ----- 0.063 -0.640 -1.900 -0.536 ----- RESID 77 (R): 2.639 -0.268 ----- 0.542 -1.679 1.160 RESID 78 (E): 0.972 -0.020 0.946 0.211 -0.688 0.330 RESID 79 (E): -3.695 0.016 0.839 -0.058 0.124 0.983 RESID 80 (D): 1.620 0.287 -1.616 0.172 1.462 -1.031 RESID 81 (I): 0.028 -0.189 ----- 0.479 0.426 -0.668 RESID 82 (E): -2.132 0.224 -1.033 -1.657 -0.466 0.146 RESID 83 (R): 0.407 0.017 0.376 0.162 -0.704 -0.488 RESID 84 (V): 0.418 -0.055 -0.068 0.873 -0.150 -0.961 RESID 85 (R): 2.324 -0.324 -0.574 1.096 0.278 0.639 RESID 86 (R): -2.840 -0.220 0.153 0.463 0.774 0.154 RESID 87 (H): -1.541 -0.043 1.049 0.245 0.473 -0.295 RESID 88 (L): 0.063 -0.573 1.171 0.125 1.338 0.049 RESID 89 (A): -3.843 0.698 0.864 -1.344 -0.381 0.625 RESID 90 (L): 2.263 0.211 0.367 0.421 0.264 -0.144 RESID 91 (Q): -1.887 0.369 -1.104 -1.761 -1.784 -0.042 RESID 92 (G): 2.070 ----- 0.142 -1.019 ----- -0.575 RESID 93 (W): -7.545 ----- ----- 1.086 -1.286 0.127 RESID 94 (P): ----- 0.201 ----- -1.072 0.359 ----- RESID 95 (L): ----- -0.514 -2.904 0.028 1.711 ----- RESID 96 (D): -6.101 0.350 0.030 -3.322 -0.055 -0.382 RESID 97 (D): 8.143 -0.267 ----- 1.304 -4.628 -0.253 RESID 98 (P): ----- 1.625 0.965 0.450 -0.120 ----- RESID 99 (R): 3.490 -0.502 0.555 -1.147 -0.087 0.276 RESID 100 (D): -0.084 -0.141 1.063 2.197 1.348 0.390 RESID 101 (G): -0.057 ----- ----- 0.700 ----- -0.104 RESID 102 (E): -3.304 -0.052 ----- 0.221 -0.235 0.262 RESID 103 (E): -3.418 -0.011 ----- 0.523 -0.133 0.085 RESID 104 (P): ----- -0.106 0.618 1.092 -0.296 ----- RESID 105 (D): 0.215 0.003 -0.064 -0.321 0.548 -0.042 RESID 106 (G): -4.599 ----- -0.066 0.466 ----- -0.486 RESID 107 (E): -2.003 0.167 -0.162 0.224 0.542 0.481 RESID 108 (S): 2.574 0.145 -0.619 -0.510 0.795 0.277 RESID 109 (G): -0.366 ----- 0.292 -0.654 ----- 0.399 RESID 110 (G): 1.027 ----- ----- -0.540 ----- 0.535 RESID 111 (P): ----- 0.176 -0.501 -1.080 2.368 ----- DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 95 Average Difference: 0.253 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 112 Average Difference: -0.001 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 83 Average Difference: -0.005 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 109 Average Difference: -0.050 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 100 Average Difference: 0.009 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 95 Average Difference: -0.063 +/- 0.453 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.469 -0.039 RESID 2 (P): C 177.600 177.600 176.079 1.521 RESID 2 (P): CA 63.300 63.300 62.775 0.525 RESID 2 (P): CB 32.300 32.300 31.853 0.447 RESID 3 (G): N 110.000 110.000 109.683 0.317 RESID 3 (G): C 174.200 174.200 172.735 1.465 RESID 3 (G): CA 45.400 45.400 45.411 -0.011 RESID 3 (G): H 8.700 8.700 7.908 0.792 RESID 4 (S): N 115.400 115.400 116.616 -1.216 RESID 4 (S): HA 4.440 4.440 4.527 -0.087 RESID 4 (S): C 174.800 174.800 174.101 0.699 RESID 4 (S): CA 58.400 58.400 58.486 -0.086 RESID 4 (S): CB 63.800 63.800 64.546 -0.746 RESID 4 (S): H 8.210 8.210 8.820 -0.610 RESID 5 (M): N 122.200 122.200 119.738 2.462 RESID 5 (M): HA 4.510 4.510 4.608 -0.098 RESID 5 (M): CA 55.600 55.600 55.980 -0.380 RESID 5 (M): CB 32.900 32.900 34.768 -1.868 RESID 5 (M): H 8.570 8.570 8.528 0.042 RESID 6 (V): N 120.000 120.000 118.283 1.717 RESID 6 (V): HA 4.050 4.050 4.555 -0.505 RESID 6 (V): C 175.700 175.700 173.465 2.235 RESID 6 (V): CA 62.700 62.700 60.722 1.978 RESID 6 (V): CB 32.500 32.500 34.074 -1.574 RESID 6 (V): H 8.150 8.150 8.158 -0.008 RESID 7 (N): N 122.000 122.000 118.969 3.031 RESID 7 (N): HA 4.660 4.660 4.633 0.027 RESID 7 (N): C 175.200 175.200 177.135 -1.935 RESID 7 (N): CA 53.200 53.200 53.714 -0.514 RESID 7 (N): CB 38.900 38.900 40.104 -1.204 RESID 7 (N): H 8.010 8.010 8.330 -0.320 RESID 8 (A): N 126.500 126.500 126.086 0.414 RESID 8 (A): C 180.200 180.200 179.496 0.704 RESID 8 (A): CA 55.500 55.500 55.290 0.210 RESID 8 (A): CB 18.400 18.400 18.758 -0.358 RESID 8 (A): H 9.020 9.020 8.818 0.202 RESID 9 (F): N 121.300 121.300 118.823 2.477 RESID 9 (F): HA 4.290 4.290 4.097 0.193 RESID 9 (F): C 177.200 177.200 177.025 0.175 RESID 9 (F): CA 61.300 61.300 61.538 -0.238 RESID 9 (F): CB 39.200 39.200 39.172 0.028 RESID 9 (F): H 8.570 8.570 8.337 0.233 RESID 10 (L): N 117.200 117.200 119.617 -2.417 RESID 10 (L): HA 3.700 3.700 4.055 -0.355 RESID 10 (L): C 179.700 179.700 179.199 0.501 RESID 10 (L): CA 57.600 57.600 57.099 0.501 RESID 10 (L): CB 40.700 40.700 40.369 0.331 RESID 10 (L): H 8.150 8.150 7.981 0.169 RESID 11 (A): N 121.500 121.500 122.159 -0.659 RESID 11 (A): HA 4.020 4.020 3.966 0.054 RESID 11 (A): C 180.900 180.900 179.567 1.333 RESID 11 (A): CA 55.000 55.000 55.554 -0.554 RESID 11 (A): CB 18.000 18.000 18.096 -0.096 RESID 11 (A): H 8.460 8.460 8.802 -0.342 RESID 12 (K): N 120.700 120.700 119.530 1.170 RESID 12 (K): HA 4.050 4.050 4.065 -0.015 RESID 12 (K): C 179.700 179.700 178.831 0.869 RESID 12 (K): CA 59.200 59.200 58.621 0.579 RESID 12 (K): CB 31.600 31.600 31.931 -0.331 RESID 12 (K): H 7.820 7.820 7.622 0.198 RESID 13 (I): N 120.100 120.100 119.479 0.621 RESID 13 (I): HA 3.690 3.690 3.903 -0.213 RESID 13 (I): C 178.100 178.100 178.242 -0.142 RESID 13 (I): CA 63.000 63.000 64.062 -1.062 RESID 13 (I): CB 35.400 35.400 36.726 -1.326 RESID 13 (I): H 7.640 7.640 8.034 -0.394 RESID 14 (A): N 122.700 122.700 122.212 0.488 RESID 14 (A): HA 3.860 3.860 3.973 -0.113 RESID 14 (A): C 179.000 179.000 179.599 -0.599 RESID 14 (A): CA 56.000 56.000 55.517 0.483 RESID 14 (A): CB 18.000 18.000 18.058 -0.058 RESID 14 (A): H 8.680 8.680 8.481 0.199 RESID 15 (A): N 118.700 118.700 122.042 -3.342 RESID 15 (A): HA 4.090 4.090 4.029 0.061 RESID 15 (A): C 180.400 180.400 179.006 1.394 RESID 15 (A): CA 55.000 55.000 55.169 -0.169 RESID 15 (A): CB 17.700 17.700 18.645 -0.945 RESID 15 (A): H 8.070 8.070 8.197 -0.127 RESID 16 (W): N 122.900 122.900 120.841 2.059 RESID 16 (W): HA 4.560 4.560 4.266 0.294 RESID 16 (W): C 178.400 178.400 178.192 0.208 RESID 16 (W): CA 59.600 59.600 61.014 -1.414 RESID 16 (W): CB 28.300 28.300 29.322 -1.022 RESID 16 (W): H 7.820 7.820 8.366 -0.546 RESID 17 (L): N 120.400 120.400 119.929 0.471 RESID 17 (L): HA 3.610 3.610 3.217 0.393 RESID 17 (L): C 179.000 179.000 178.586 0.414 RESID 17 (L): CA 57.900 57.900 57.776 0.124 RESID 17 (L): CB 42.000 42.000 41.537 0.463 RESID 17 (L): H 8.630 8.630 8.566 0.064 RESID 18 (N): N 116.200 116.200 116.576 -0.376 RESID 18 (N): HA 4.310 4.310 4.398 -0.088 RESID 18 (N): C 177.100 177.100 176.790 0.310 RESID 18 (N): CA 55.600 55.600 56.066 -0.466 RESID 18 (N): CB 39.200 39.200 38.752 0.448 RESID 18 (N): H 8.350 8.350 8.435 -0.085 RESID 19 (A): N 119.600 119.600 120.069 -0.469 RESID 19 (A): HA 4.090 4.090 4.365 -0.275 RESID 19 (A): C 180.100 180.100 178.950 1.150 RESID 19 (A): CA 54.200 54.200 53.994 0.206 RESID 19 (A): CB 17.600 17.600 18.549 -0.949 RESID 19 (A): H 7.920 7.920 7.840 0.080 RESID 20 (G): N 103.500 103.500 105.236 -1.736 RESID 20 (G): C 173.800 173.800 173.947 -0.147 RESID 20 (G): CA 45.800 45.800 45.726 0.074 RESID 20 (G): H 7.700 7.700 7.593 0.107 RESID 21 (Y): N 119.900 119.900 117.314 2.586 RESID 21 (Y): HA 5.170 5.170 4.931 0.239 RESID 21 (Y): CA 56.400 56.400 55.122 1.278 RESID 21 (Y): CB 37.800 37.800 39.040 -1.240 RESID 21 (Y): H 7.980 7.980 8.115 -0.135 RESID 22 (P): HA 4.500 4.500 4.535 -0.035 RESID 22 (P): C 178.700 178.700 176.925 1.775 RESID 22 (P): CA 65.000 65.000 64.159 0.841 RESID 22 (P): CB 32.000 32.000 31.978 0.022 RESID 23 (E): N 116.300 116.300 115.986 0.314 RESID 23 (E): HA 4.570 4.570 4.421 0.149 RESID 23 (E): C 176.300 176.300 176.514 -0.214 RESID 23 (E): CA 54.600 54.600 55.688 -1.088 RESID 23 (E): CB 29.500 29.500 29.705 -0.205 RESID 23 (E): H 8.680 8.680 8.022 0.658 RESID 24 (G): N 108.100 108.100 109.301 -1.201 RESID 24 (G): C 173.100 173.100 172.933 0.167 RESID 24 (G): CA 42.900 42.900 44.595 -1.695 RESID 24 (G): H 7.230 7.230 7.561 -0.331 RESID 25 (V): N 121.500 121.500 121.136 0.364 RESID 25 (V): HA 3.590 3.590 3.889 -0.299 RESID 25 (V): CA 59.300 59.300 58.355 0.945 RESID 25 (V): CB 32.100 32.100 32.243 -0.143 RESID 25 (V): H 8.050 8.050 7.934 0.116 RESID 26 (P): HA 4.320 4.320 4.407 -0.087 RESID 26 (P): C 177.600 177.600 177.781 -0.181 RESID 26 (P): CA 62.900 62.900 62.408 0.492 RESID 26 (P): CB 33.100 33.100 32.996 0.104 RESID 27 (G): N 109.000 109.000 109.140 -0.140 RESID 27 (G): CA 49.100 49.100 47.582 1.518 RESID 27 (G): H 8.930 8.930 8.776 0.154 RESID 28 (P): HA 4.390 4.390 4.344 0.046 RESID 28 (P): C 175.800 175.800 177.071 -1.271 RESID 28 (P): CA 64.400 64.400 64.882 -0.482 RESID 28 (P): CB 31.900 31.900 31.361 0.539 RESID 29 (D): N 115.000 115.000 117.619 -2.619 RESID 29 (D): HA 4.490 4.490 4.782 -0.292 RESID 29 (D): C 177.000 177.000 177.929 -0.929 RESID 29 (D): CA 53.900 53.900 55.760 -1.860 RESID 29 (D): CB 40.700 40.700 41.545 -0.845 RESID 29 (D): H 7.760 7.760 7.701 0.059 RESID 30 (R): N 119.900 119.900 121.914 -2.014 RESID 30 (R): HA 3.570 3.570 3.948 -0.378 RESID 30 (R): C 176.500 176.500 178.530 -2.030 RESID 30 (R): CA 61.900 61.900 59.745 2.155 RESID 30 (R): CB 30.500 30.500 30.214 0.286 RESID 30 (R): H 7.460 7.460 8.202 -0.742 RESID 31 (V): N 117.600 117.600 119.529 -1.929 RESID 31 (V): HA 3.820 3.820 3.901 -0.081 RESID 31 (V): CA 68.700 68.700 68.073 0.627 RESID 31 (V): CB 28.800 28.800 28.532 0.268 RESID 31 (V): H 9.080 9.080 8.281 0.799 RESID 32 (P): C 177.000 177.000 179.021 -2.021 RESID 32 (P): CA 65.200 65.200 65.789 -0.589 RESID 32 (P): CB 30.800 30.800 31.222 -0.422 RESID 33 (L): N 115.200 115.200 120.939 -5.739 RESID 33 (L): HA 4.120 4.120 4.090 0.030 RESID 33 (L): C 178.600 178.600 178.441 0.159 RESID 33 (L): CA 58.400 58.400 58.093 0.307 RESID 33 (L): CB 41.500 41.500 41.287 0.213 RESID 33 (L): H 8.010 8.010 8.077 -0.067 RESID 34 (L): N 120.400 120.400 119.250 1.150 RESID 34 (L): HA 3.930 3.930 4.058 -0.128 RESID 34 (L): CA 58.100 58.100 57.632 0.468 RESID 34 (L): CB 40.900 40.900 40.344 0.556 RESID 34 (L): H 8.220 8.220 8.302 -0.082 RESID 35 (A): N 123.100 123.100 121.970 1.130 RESID 35 (A): HA 4.040 4.040 4.051 -0.011 RESID 35 (A): C 179.500 179.500 179.218 0.282 RESID 35 (A): CA 55.500 55.500 54.952 0.548 RESID 35 (A): CB 17.900 17.900 18.414 -0.514 RESID 35 (A): H 8.560 8.560 8.028 0.532 RESID 36 (L): N 117.600 117.600 118.737 -1.137 RESID 36 (L): HA 4.120 4.120 4.277 -0.157 RESID 36 (L): C 180.100 180.100 179.335 0.765 RESID 36 (L): CA 58.200 58.200 57.655 0.545 RESID 36 (L): CB 42.800 42.800 42.003 0.797 RESID 36 (L): H 7.850 7.850 7.990 -0.140 RESID 37 (L): N 116.700 116.700 120.026 -3.326 RESID 37 (L): HA 4.100 4.100 4.110 -0.010 RESID 37 (L): C 180.100 180.100 178.983 1.117 RESID 37 (L): CA 58.300 58.300 58.260 0.041 RESID 37 (L): CB 42.200 42.200 41.078 1.122 RESID 37 (L): H 8.730 8.730 8.502 0.228 RESID 38 (T): N 110.600 110.600 108.880 1.720 RESID 38 (T): HA 4.440 4.440 4.134 0.306 RESID 38 (T): C 175.100 175.100 175.930 -0.830 RESID 38 (T): CA 64.200 64.200 64.217 -0.017 RESID 38 (T): CB 70.000 70.000 68.536 1.464 RESID 38 (T): H 8.660 8.660 8.521 0.139 RESID 39 (R): N 118.000 118.000 120.582 -2.582 RESID 39 (R): HA 4.280 4.280 4.150 0.130 RESID 39 (R): C 177.300 177.300 177.896 -0.596 RESID 39 (R): CA 58.300 58.300 58.250 0.050 RESID 39 (R): CB 30.200 30.200 29.930 0.270 RESID 39 (R): H 7.180 7.180 7.535 -0.355 RESID 40 (R): N 114.400 114.400 115.253 -0.853 RESID 40 (R): C 174.800 174.800 176.626 -1.826 RESID 40 (R): CA 55.300 55.300 56.144 -0.844 RESID 40 (R): CB 34.600 34.600 31.353 3.247 RESID 40 (R): H 7.520 7.520 7.729 -0.209 RESID 41 (L): N 119.400 119.400 120.787 -1.387 RESID 41 (L): C 177.100 177.100 177.365 -0.265 RESID 41 (L): CA 53.700 53.700 54.813 -1.113 RESID 41 (L): CB 44.400 44.400 43.286 1.114 RESID 41 (L): H 8.380 8.380 7.738 0.642 RESID 42 (T): N 112.000 112.000 112.856 -0.856 RESID 42 (T): HA 4.440 4.440 4.465 -0.025 RESID 42 (T): C 175.800 175.800 175.325 0.475 RESID 42 (T): CA 60.500 60.500 60.522 -0.022 RESID 42 (T): CB 70.800 70.800 70.611 0.189 RESID 42 (T): H 9.330 9.330 8.433 0.897 RESID 43 (N): N 119.900 119.900 120.830 -0.930 RESID 43 (N): HA 4.250 4.250 4.427 -0.177 RESID 43 (N): C 177.900 177.900 177.188 0.712 RESID 43 (N): CA 56.700 56.700 56.611 0.089 RESID 43 (N): CB 37.200 37.200 38.367 -1.167 RESID 43 (N): H 9.140 9.140 8.941 0.199 RESID 44 (D): N 118.000 118.000 119.298 -1.298 RESID 44 (D): HA 4.400 4.400 4.346 0.054 RESID 44 (D): C 179.600 179.600 178.602 0.998 RESID 44 (D): CB 40.300 40.300 40.484 -0.184 RESID 44 (D): H 8.360 8.360 8.713 -0.353 RESID 45 (E): N 122.600 122.600 119.917 2.683 RESID 45 (E): HA 3.970 3.970 3.996 -0.026 RESID 45 (E): CA 59.400 59.400 59.365 0.035 RESID 45 (E): CB 30.300 30.300 29.804 0.496 RESID 45 (E): H 7.850 7.850 7.597 0.253 RESID 46 (I): N 118.900 118.900 120.741 -1.841 RESID 46 (I): HA 3.430 3.430 3.772 -0.342 RESID 46 (I): CA 66.000 66.000 64.302 1.698 RESID 46 (I): CB 37.700 37.700 37.760 -0.060 RESID 46 (I): H 8.290 8.290 8.259 0.031 RESID 47 (K): N 118.900 118.900 119.293 -0.393 RESID 47 (K): HA 3.870 3.870 3.982 -0.112 RESID 47 (K): C 178.400 178.400 178.763 -0.363 RESID 47 (K): CA 60.300 60.300 59.834 0.466 RESID 47 (K): CB 32.600 32.600 32.258 0.342 RESID 47 (K): H 8.290 8.290 8.192 0.098 RESID 48 (A): N 121.100 121.100 123.563 -2.463 RESID 48 (A): HA 4.170 4.170 4.265 -0.095 RESID 48 (A): CA 55.100 55.100 54.999 0.101 RESID 48 (A): CB 18.000 18.000 18.325 -0.325 RESID 48 (A): H 7.710 7.710 8.093 -0.383 RESID 49 (I): N 119.900 119.900 118.692 1.208 RESID 49 (I): HA 3.650 3.650 3.736 -0.086 RESID 49 (I): C 177.300 177.300 178.128 -0.828 RESID 49 (I): CA 65.000 65.000 63.539 1.461 RESID 49 (I): CB 38.100 38.100 36.614 1.486 RESID 49 (I): H 8.130 8.130 8.311 -0.181 RESID 50 (A): N 122.000 122.000 122.266 -0.266 RESID 50 (A): HA 3.860 3.860 4.014 -0.154 RESID 50 (A): C 179.800 179.800 179.936 -0.136 RESID 50 (A): CA 55.700 55.700 55.366 0.334 RESID 50 (A): CB 17.900 17.900 18.031 -0.131 RESID 50 (A): H 8.730 8.730 7.538 1.192 RESID 51 (E): N 116.900 116.900 118.283 -1.383 RESID 51 (E): HA 4.020 4.020 3.863 0.157 RESID 51 (E): CA 59.400 59.400 59.779 -0.379 RESID 51 (E): CB 29.500 29.500 29.324 0.176 RESID 51 (E): H 8.220 8.220 8.414 -0.194 RESID 52 (D): N 120.300 120.300 120.319 -0.019 RESID 52 (D): HA 4.390 4.390 4.434 -0.044 RESID 52 (D): C 178.900 178.900 178.598 0.302 RESID 52 (D): CA 57.500 57.500 57.167 0.333 RESID 52 (D): CB 42.500 42.500 41.048 1.452 RESID 52 (D): H 7.700 7.700 7.782 -0.082 RESID 53 (L): N 118.300 118.300 119.496 -1.196 RESID 53 (L): HA 3.730 3.730 3.947 -0.217 RESID 53 (L): C 179.000 179.000 178.969 0.031 RESID 53 (L): CA 57.500 57.500 57.625 -0.125 RESID 53 (L): CB 41.100 41.100 42.051 -0.951 RESID 53 (L): H 8.290 8.290 7.785 0.505 RESID 54 (E): N 118.700 118.700 117.228 1.472 RESID 54 (E): HA 4.220 4.220 4.174 0.046 RESID 54 (E): C 178.200 178.200 177.170 1.030 RESID 54 (E): CA 58.700 58.700 58.134 0.566 RESID 54 (E): CB 29.900 29.900 28.686 1.214 RESID 54 (E): H 8.070 8.070 8.514 -0.444 RESID 55 (K): N 117.700 117.700 117.277 0.423 RESID 55 (K): HA 4.150 4.150 3.976 0.174 RESID 55 (K): CA 58.300 58.300 58.094 0.206 RESID 55 (K): CB 32.700 32.700 32.456 0.244 RESID 55 (K): H 7.750 7.750 7.553 0.197 RESID 56 (R): N 117.100 117.100 117.574 -0.474 RESID 56 (R): HA 4.270 4.270 4.173 0.097 RESID 56 (R): CA 56.800 56.800 57.930 -1.130 RESID 56 (R): CB 31.000 31.000 31.145 -0.145 RESID 56 (R): H 8.270 8.270 7.521 0.749 RESID 57 (A): HA 4.360 4.360 4.660 -0.300 RESID 57 (A): CA 52.100 52.100 51.801 0.299 RESID 57 (A): CB 19.200 19.200 20.997 -1.797 RESID 58 (H): HA 4.510 4.510 4.489 0.021 RESID 58 (H): CA 56.200 56.200 56.543 -0.343 RESID 58 (H): CB 27.300 27.300 28.036 -0.736 RESID 59 (F): N 120.400 120.400 122.241 -1.841 RESID 59 (F): C 175.500 175.500 176.225 -0.725 RESID 59 (F): CA 57.200 57.200 57.432 -0.232 RESID 59 (F): CB 39.300 39.300 42.077 -2.777 RESID 59 (F): H 7.710 7.710 7.850 -0.140 RESID 60 (D): N 120.800 120.800 123.950 -3.150 RESID 60 (D): HA 4.490 4.490 4.614 -0.124 RESID 60 (D): CA 54.300 54.300 54.800 -0.500 RESID 60 (D): CB 41.100 41.100 40.721 0.378 RESID 60 (D): H 8.180 8.180 8.953 -0.773 RESID 61 (H): N 118.300 118.300 121.362 -3.062 RESID 61 (H): HA 4.390 4.390 4.305 0.085 RESID 61 (H): CA 56.700 56.700 58.922 -2.222 RESID 61 (H): CB 28.800 28.800 30.101 -1.301 RESID 61 (H): H 8.550 8.550 8.530 0.020 RESID 62 (I): HA 4.010 4.010 4.184 -0.174 RESID 62 (I): C 173.800 173.800 174.610 -0.810 RESID 62 (I): CA 66.500 66.500 59.453 7.047 RESID 62 (I): CB 40.100 40.100 37.765 2.335 RESID 63 (D): N 125.100 125.100 123.285 1.815 RESID 63 (D): HA 4.600 4.600 4.324 0.276 RESID 63 (D): CA 52.800 52.800 55.455 -2.655 RESID 63 (D): CB 40.500 40.500 41.536 -1.036 RESID 63 (D): H 8.360 8.360 7.659 0.701 RESID 64 (I): HA 3.670 3.670 3.871 -0.201 RESID 64 (I): C 177.000 177.000 176.989 0.011 RESID 64 (I): CA 62.100 62.100 63.470 -1.370 RESID 64 (I): CB 36.600 36.600 38.272 -1.672 RESID 65 (G): N 107.600 107.600 107.224 0.376 RESID 65 (G): C 177.000 177.000 176.165 0.835 RESID 65 (G): CA 47.300 47.300 46.638 0.662 RESID 65 (G): H 8.440 8.440 7.836 0.604 RESID 66 (V): N 121.800 121.800 123.235 -1.435 RESID 66 (V): HA 3.760 3.760 3.695 0.065 RESID 66 (V): C 178.500 178.500 177.007 1.493 RESID 66 (V): CA 65.600 65.600 64.802 0.798 RESID 66 (V): CB 32.000 32.000 32.008 -0.008 RESID 66 (V): H 7.550 7.550 8.296 -0.746 RESID 67 (L): N 120.900 120.900 119.551 1.349 RESID 67 (L): HA 4.070 4.070 4.019 0.051 RESID 67 (L): C 179.000 179.000 179.212 -0.212 RESID 67 (L): CA 57.600 57.600 57.659 -0.059 RESID 67 (L): CB 42.300 42.300 40.358 1.942 RESID 67 (L): H 7.650 7.650 7.572 0.078 RESID 68 (I): N 118.900 118.900 118.762 0.138 RESID 68 (I): HA 3.710 3.710 3.794 -0.084 RESID 68 (I): C 179.500 179.500 178.379 1.121 RESID 68 (I): CA 65.200 65.200 64.961 0.239 RESID 68 (I): CB 37.500 37.500 37.530 -0.030 RESID 68 (I): H 8.580 8.580 7.666 0.914 RESID 69 (T): N 118.100 118.100 116.260 1.840 RESID 69 (T): HA 3.940 3.940 4.028 -0.088 RESID 69 (T): C 176.200 176.200 176.957 -0.757 RESID 69 (T): CA 66.600 66.600 66.372 0.228 RESID 69 (T): CB 68.500 68.500 68.369 0.131 RESID 69 (T): H 7.840 7.840 7.717 0.123 RESID 70 (Q): N 121.600 121.600 120.992 0.608 RESID 70 (Q): HA 4.110 4.110 4.019 0.091 RESID 70 (Q): C 178.100 178.100 178.360 -0.260 RESID 70 (Q): CA 59.100 59.100 59.128 -0.028 RESID 70 (Q): CB 28.300 28.300 28.390 -0.090 RESID 70 (Q): H 8.100 8.100 7.861 0.239 RESID 71 (M): N 118.700 118.700 117.446 1.254 RESID 71 (M): HA 4.010 4.010 4.356 -0.346 RESID 71 (M): C 176.300 176.300 178.247 -1.947 RESID 71 (M): CA 58.100 58.100 58.835 -0.735 RESID 71 (M): CB 33.600 33.600 32.752 0.848 RESID 71 (M): H 8.350 8.350 8.460 -0.110 RESID 72 (T): N 111.600 111.600 111.852 -0.252 RESID 72 (T): HA 3.940 3.940 4.111 -0.171 RESID 72 (T): C 175.800 175.800 175.591 0.209 RESID 72 (T): CA 65.300 65.300 65.122 0.178 RESID 72 (T): CB 69.100 69.100 69.158 -0.058 RESID 72 (T): H 7.840 7.840 7.703 0.137 RESID 73 (D): N 121.100 121.100 119.563 1.537 RESID 73 (D): HA 4.530 4.530 4.649 -0.119 RESID 73 (D): C 176.600 176.600 175.900 0.700 RESID 73 (D): CA 56.200 56.200 55.465 0.735 RESID 73 (D): CB 41.400 41.400 42.122 -0.722 RESID 73 (D): H 7.840 7.840 7.615 0.225 RESID 74 (E): N 121.100 121.100 119.163 1.937 RESID 74 (E): HA 4.340 4.340 4.579 -0.239 RESID 74 (E): C 173.800 173.800 175.225 -1.425 RESID 74 (E): CA 55.500 55.500 55.444 0.056 RESID 74 (E): CB 30.600 30.600 31.408 -0.808 RESID 74 (E): H 7.980 7.980 8.430 -0.450 RESID 75 (M): N 125.800 125.800 125.884 -0.084 RESID 75 (M): HA 4.710 4.710 4.792 -0.082 RESID 75 (M): CA 53.800 53.800 54.709 -0.909 RESID 75 (M): CB 31.700 31.700 31.703 -0.003 RESID 75 (M): H 8.380 8.380 8.554 -0.174 RESID 76 (P): HA 4.510 4.510 4.434 0.076 RESID 76 (P): C 175.700 175.700 176.597 -0.897 RESID 76 (P): CA 62.000 62.000 63.379 -1.379 RESID 76 (P): CB 31.800 31.800 32.267 -0.467 RESID 77 (R): N 119.700 119.700 119.001 0.699 RESID 77 (R): HA 4.270 4.270 4.666 -0.396 RESID 77 (R): CA 55.800 55.800 54.934 0.865 RESID 77 (R): CB 30.700 30.700 32.663 -1.963 RESID 77 (R): H 8.940 8.940 8.075 0.865 RESID 78 (E): N 124.700 124.700 125.575 -0.875 RESID 78 (E): HA 3.960 3.960 3.995 -0.035 RESID 78 (E): C 179.000 179.000 178.173 0.827 RESID 78 (E): CA 59.800 59.800 59.722 0.078 RESID 78 (E): CB 29.000 29.000 29.738 -0.739 RESID 78 (E): H 9.170 9.170 9.007 0.163 RESID 79 (E): N 116.800 116.800 120.626 -3.826 RESID 79 (E): HA 4.120 4.120 4.033 0.087 RESID 79 (E): C 179.100 179.100 178.337 0.763 RESID 79 (E): CA 59.700 59.700 60.010 -0.310 RESID 79 (E): CB 29.000 29.000 29.206 -0.206 RESID 79 (E): H 9.660 9.660 8.746 0.914 RESID 80 (D): N 120.000 120.000 118.347 1.653 RESID 80 (D): HA 4.690 4.690 4.434 0.256 RESID 80 (D): C 177.300 177.300 178.738 -1.438 RESID 80 (D): CA 57.400 57.400 57.705 -0.305 RESID 80 (D): CB 41.600 41.600 40.595 1.005 RESID 80 (D): H 7.310 7.310 8.349 -1.039 RESID 81 (I): N 120.100 120.100 120.023 0.077 RESID 81 (I): HA 3.490 3.490 3.707 -0.217 RESID 81 (I): CA 66.300 66.300 65.588 0.712 RESID 81 (I): CB 38.300 38.300 37.944 0.356 RESID 81 (I): H 7.610 7.610 8.227 -0.617 RESID 82 (E): N 118.100 118.100 119.701 -1.601 RESID 82 (E): HA 4.280 4.280 4.042 0.238 RESID 82 (E): C 177.800 177.800 178.992 -1.192 RESID 82 (E): CA 58.000 58.000 59.492 -1.492 RESID 82 (E): CB 28.800 28.800 29.002 -0.202 RESID 82 (E): H 8.550 8.550 8.346 0.204 RESID 83 (R): N 119.900 119.900 120.362 -0.462 RESID 83 (R): HA 4.030 4.030 4.028 0.002 RESID 83 (R): C 179.400 179.400 179.036 0.364 RESID 83 (R): CA 59.900 59.900 59.283 0.617 RESID 83 (R): CB 29.600 29.600 30.176 -0.576 RESID 83 (R): H 7.590 7.590 8.221 -0.631 RESID 84 (V): N 120.400 120.400 119.849 0.551 RESID 84 (V): HA 3.750 3.750 3.851 -0.101 RESID 84 (V): C 177.400 177.400 177.405 -0.005 RESID 84 (V): CA 66.900 66.900 65.911 0.989 RESID 84 (V): CB 31.900 31.900 32.081 -0.181 RESID 84 (V): H 7.550 7.550 8.576 -1.026 RESID 85 (R): N 121.600 121.600 119.704 1.896 RESID 85 (R): HA 4.010 4.010 4.296 -0.286 RESID 85 (R): C 178.100 178.100 178.893 -0.793 RESID 85 (R): CA 60.900 60.900 59.880 1.020 RESID 85 (R): CB 30.200 30.200 29.893 0.307 RESID 85 (R): H 9.090 9.090 8.434 0.656 RESID 86 (R): N 115.600 115.600 118.896 -3.296 RESID 86 (R): HA 3.880 3.880 4.064 -0.184 RESID 86 (R): C 179.000 179.000 178.638 0.362 RESID 86 (R): CA 59.400 59.400 58.947 0.453 RESID 86 (R): CB 30.400 30.400 29.560 0.840 RESID 86 (R): H 8.660 8.660 8.452 0.208 RESID 87 (H): N 118.000 118.000 119.985 -1.985 RESID 87 (H): HA 4.360 4.360 4.298 0.062 RESID 87 (H): C 178.400 178.400 177.530 0.870 RESID 87 (H): CA 59.600 59.600 59.531 0.069 RESID 87 (H): CB 30.700 30.700 30.055 0.645 RESID 87 (H): H 7.640 7.640 8.301 -0.661 RESID 88 (L): N 119.600 119.600 118.716 0.884 RESID 88 (L): HA 3.580 3.580 4.162 -0.582 RESID 88 (L): C 180.000 180.000 178.927 1.073 RESID 88 (L): CA 57.200 57.200 57.046 0.154 RESID 88 (L): CB 42.600 42.600 41.250 1.350 RESID 88 (L): H 8.650 8.650 8.622 0.028 RESID 89 (A): N 118.500 118.500 122.611 -4.111 RESID 89 (A): HA 5.360 5.360 4.604 0.756 RESID 89 (A): C 180.400 180.400 179.974 0.426 RESID 89 (A): CA 53.600 53.600 54.626 -1.026 RESID 89 (A): CB 18.100 18.100 18.320 -0.220 RESID 89 (A): H 8.870 8.870 8.200 0.670 RESID 90 (L): N 119.400 119.400 117.652 1.748 RESID 90 (L): HA 4.210 4.210 3.931 0.279 RESID 90 (L): C 179.100 179.100 179.152 -0.052 RESID 90 (L): CA 57.500 57.500 57.139 0.361 RESID 90 (L): CB 41.700 41.700 41.667 0.033 RESID 90 (L): H 7.390 7.390 7.478 -0.088 RESID 91 (Q): N 114.500 114.500 116.128 -1.628 RESID 91 (Q): HA 4.700 4.700 4.337 0.363 RESID 91 (Q): C 175.800 175.800 176.527 -0.727 RESID 91 (Q): CA 54.500 54.500 56.955 -2.455 RESID 91 (Q): CB 28.100 28.100 30.096 -1.996 RESID 91 (Q): H 7.810 7.810 7.768 0.042 RESID 92 (G): N 107.900 107.900 105.553 2.347 RESID 92 (G): C 172.100 172.100 172.064 0.036 RESID 92 (G): CA 44.000 44.000 45.469 -1.469 RESID 92 (G): H 7.710 7.710 8.388 -0.678 RESID 93 (W): N 114.200 114.200 122.270 -8.070 RESID 93 (W): CA 56.000 56.000 54.999 1.001 RESID 93 (W): CB 29.200 29.200 31.316 -2.116 RESID 93 (W): H 8.450 8.450 8.298 0.152 RESID 94 (P): HA 4.460 4.460 4.253 0.207 RESID 94 (P): CA 62.800 62.800 62.933 -0.133 RESID 94 (P): CB 31.600 31.600 31.098 0.502 RESID 95 (L): HA 3.500 3.500 3.869 -0.369 RESID 95 (L): C 175.000 175.000 177.807 -2.807 RESID 95 (L): CA 56.100 56.100 56.669 -0.569 RESID 95 (L): CB 42.100 42.100 41.126 0.974 RESID 96 (D): N 114.000 114.000 119.066 -5.066 RESID 96 (D): HA 4.950 4.950 4.317 0.633 RESID 96 (D): C 175.800 175.800 175.402 0.398 RESID 96 (D): CA 54.000 54.000 57.328 -3.328 RESID 96 (D): CB 41.900 41.900 41.538 0.362 RESID 96 (D): H 7.230 7.230 7.689 -0.459 RESID 97 (D): N 123.200 123.200 114.081 9.119 RESID 97 (D): HA 4.610 4.610 4.934 -0.324 RESID 97 (D): CA 53.500 53.500 51.838 1.662 RESID 97 (D): CB 38.700 38.700 43.509 -4.809 RESID 97 (D): H 7.420 7.420 7.627 -0.207 RESID 98 (P): HA 4.290 4.290 3.862 0.428 RESID 98 (P): C 177.500 177.500 177.027 0.473 RESID 98 (P): CA 62.700 62.700 63.102 -0.402 RESID 98 (P): CB 31.900 31.900 32.270 -0.370 RESID 99 (R): N 121.300 121.300 118.584 2.716 RESID 99 (R): HA 3.710 3.710 4.350 -0.640 RESID 99 (R): C 176.500 176.500 176.079 0.421 RESID 99 (R): CA 56.100 56.100 57.034 -0.934 RESID 99 (R): CB 30.500 30.500 30.614 -0.115 RESID 99 (R): H 8.390 8.390 8.398 -0.008 RESID 100 (D): N 119.600 119.600 120.250 -0.650 RESID 100 (D): HA 4.500 4.500 4.549 -0.049 RESID 100 (D): C 177.000 177.000 176.603 0.397 RESID 100 (D): CA 54.700 54.700 53.695 1.005 RESID 100 (D): CB 40.900 40.900 40.958 -0.058 RESID 100 (D): H 8.260 8.260 7.868 0.392 RESID 101 (G): N 109.300 109.300 108.664 0.636 RESID 101 (G): CA 45.400 45.400 44.634 0.766 RESID 101 (G): H 8.450 8.450 8.552 -0.102 RESID 102 (E): N 119.800 119.800 122.094 -2.294 RESID 102 (E): HA 4.310 4.310 4.078 0.232 RESID 102 (E): CA 56.000 56.000 57.283 -1.283 RESID 102 (E): CB 30.500 30.500 29.995 0.504 RESID 102 (E): H 8.140 8.140 7.864 0.276 RESID 103 (E): N 123.000 123.000 127.062 -4.062 RESID 103 (E): HA 4.560 4.560 4.600 -0.040 RESID 103 (E): CA 54.300 54.300 53.751 0.549 RESID 103 (E): CB 29.600 29.600 30.202 -0.602 RESID 103 (E): H 8.580 8.580 8.595 -0.015 RESID 104 (P): HA 4.480 4.480 4.510 -0.030 RESID 104 (P): C 176.800 176.800 175.950 0.850 RESID 104 (P): CA 63.400 63.400 62.807 0.593 RESID 104 (P): CB 32.100 32.100 30.408 1.692 RESID 105 (D): N 120.400 120.400 123.926 -3.526 RESID 105 (D): HA 4.580 4.580 4.628 -0.048 RESID 105 (D): C 177.100 177.100 176.770 0.330 RESID 105 (D): CA 54.300 54.300 54.589 -0.289 RESID 105 (D): CB 41.400 41.400 39.002 2.398 RESID 105 (D): H 8.500 8.500 8.340 0.160 RESID 106 (G): N 109.300 109.300 107.663 1.637 RESID 106 (G): C 174.600 174.600 174.603 -0.003 RESID 106 (G): CA 45.400 45.400 45.217 0.183 RESID 106 (G): H 8.360 8.360 7.786 0.574 RESID 107 (E): N 120.400 120.400 116.743 3.657 RESID 107 (E): HA 4.340 4.340 3.872 0.468 RESID 107 (E): C 177.100 177.100 175.413 1.687 RESID 107 (E): CA 56.500 56.500 56.704 -0.204 RESID 107 (E): CB 30.200 30.200 28.076 2.124 RESID 107 (E): H 8.410 8.410 8.520 -0.110 RESID 108 (S): N 116.600 116.600 114.644 1.956 RESID 108 (S): HA 4.450 4.450 4.446 0.004 RESID 108 (S): C 175.300 175.300 174.566 0.734 RESID 108 (S): CA 58.700 58.700 58.651 0.049 RESID 108 (S): CB 63.800 63.800 64.552 -0.751 RESID 108 (S): H 8.460 8.460 7.950 0.510 RESID 109 (G): N 110.800 110.800 108.879 1.921 RESID 109 (G): C 174.500 174.500 173.579 0.921 RESID 109 (G): CA 45.300 45.300 45.320 -0.020 RESID 109 (G): H 8.500 8.500 8.277 0.223 RESID 110 (G): N 108.800 108.800 111.260 -2.460 RESID 110 (G): CA 44.400 44.400 43.886 0.514 RESID 110 (G): H 8.140 8.140 8.435 -0.295 RESID 111 (P): HA 4.610 4.610 4.705 -0.095 RESID 111 (P): C 176.000 176.000 175.979 0.021 RESID 111 (P): CA 62.600 62.600 62.185 0.415 RESID 111 (P): CB 34.600 34.600 33.053 1.547 N HA C CA CB H RESID 3 (G): 0.317 ----- 1.465 -0.011 ----- 0.792 RESID 4 (S): -1.216 -0.087 0.699 -0.086 -0.746 -0.610 RESID 5 (M): 2.462 -0.098 ----- -0.380 -1.868 0.042 RESID 6 (V): 1.717 -0.505 2.235 1.978 -1.574 -0.008 RESID 7 (N): 3.031 0.027 -1.935 -0.514 -1.204 -0.320 RESID 8 (A): 0.414 ----- 0.704 0.210 -0.358 0.202 RESID 9 (F): 2.477 0.193 0.175 -0.238 0.028 0.233 RESID 10 (L): -2.417 -0.355 0.501 0.501 0.331 0.169 RESID 11 (A): -0.659 0.054 1.333 -0.554 -0.096 -0.342 RESID 12 (K): 1.170 -0.015 0.869 0.579 -0.331 0.198 RESID 13 (I): 0.621 -0.213 -0.142 -1.062 -1.326 -0.394 RESID 14 (A): 0.488 -0.113 -0.599 0.483 -0.058 0.199 RESID 15 (A): -3.342 0.061 1.394 -0.169 -0.945 -0.127 RESID 16 (W): 2.059 0.294 0.208 -1.414 -1.022 -0.546 RESID 17 (L): 0.471 0.393 0.414 0.124 0.463 0.064 RESID 18 (N): -0.376 -0.088 0.310 -0.466 0.448 -0.085 RESID 19 (A): -0.469 -0.275 1.150 0.206 -0.949 0.080 RESID 20 (G): -1.736 ----- -0.147 0.074 ----- 0.107 RESID 21 (Y): 2.586 0.239 ----- 1.278 -1.240 -0.135 RESID 22 (P): ----- -0.035 1.775 0.841 0.022 ----- RESID 23 (E): 0.314 0.149 -0.214 -1.088 -0.205 0.658 RESID 24 (G): -1.201 ----- 0.167 -1.695 ----- -0.331 RESID 25 (V): 0.364 -0.299 ----- 0.945 -0.143 0.116 RESID 26 (P): ----- -0.087 -0.181 0.492 0.104 ----- RESID 27 (G): -0.140 ----- ----- 1.518 ----- 0.154 RESID 28 (P): ----- 0.046 -1.271 -0.482 0.539 ----- RESID 29 (D): -2.619 -0.292 -0.929 -1.860 -0.845 0.059 RESID 30 (R): -2.014 -0.378 -2.030 2.155 0.286 -0.742 RESID 31 (V): -1.929 -0.081 ----- 0.627 0.268 0.799 RESID 32 (P): ----- ----- -2.021 -0.589 -0.422 ----- RESID 33 (L): -5.739 0.030 0.159 0.307 0.213 -0.067 RESID 34 (L): 1.150 -0.128 ----- 0.468 0.556 -0.082 RESID 35 (A): 1.130 -0.011 0.282 0.548 -0.514 0.532 RESID 36 (L): -1.137 -0.157 0.765 0.545 0.797 -0.140 RESID 37 (L): -3.326 -0.010 1.117 0.041 1.122 0.228 RESID 38 (T): 1.720 0.306 -0.830 -0.017 1.464 0.139 RESID 39 (R): -2.582 0.130 -0.596 0.050 0.270 -0.355 RESID 40 (R): -0.853 ----- -1.826 -0.844 3.247 -0.209 RESID 41 (L): -1.387 ----- -0.265 -1.113 1.114 0.642 RESID 42 (T): -0.856 -0.025 0.475 -0.022 0.189 0.897 RESID 43 (N): -0.930 -0.177 0.712 0.089 -1.167 0.199 RESID 44 (D): -1.298 0.054 0.998 ----- -0.184 -0.353 RESID 45 (E): 2.683 -0.026 ----- 0.035 0.496 0.253 RESID 46 (I): -1.841 -0.342 ----- 1.698 -0.060 0.031 RESID 47 (K): -0.393 -0.112 -0.363 0.466 0.342 0.098 RESID 48 (A): -2.463 -0.095 ----- 0.101 -0.325 -0.383 RESID 49 (I): 1.208 -0.086 -0.828 1.461 1.486 -0.181 RESID 50 (A): -0.266 -0.154 -0.136 0.334 -0.131 1.192 RESID 51 (E): -1.383 0.157 ----- -0.379 0.176 -0.194 RESID 52 (D): -0.019 -0.044 0.302 0.333 1.452 -0.082 RESID 53 (L): -1.196 -0.217 0.031 -0.125 -0.951 0.505 RESID 54 (E): 1.472 0.046 1.030 0.566 1.214 -0.444 RESID 55 (K): 0.423 0.174 ----- 0.206 0.244 0.197 RESID 56 (R): -0.474 0.097 ----- -1.130 -0.145 0.749 RESID 57 (A): ----- -0.300 ----- 0.299 -1.797 ----- RESID 58 (H): ----- 0.021 ----- -0.343 -0.736 ----- RESID 59 (F): -1.841 ----- -0.725 -0.232 -2.777 -0.140 RESID 60 (D): -3.150 -0.124 ----- -0.500 0.378 -0.773 RESID 61 (H): -3.062 0.085 ----- -2.222 -1.301 0.020 RESID 62 (I): ----- -0.174 -0.810 7.047 2.335 ----- RESID 63 (D): 1.815 0.276 ----- -2.655 -1.036 0.701 RESID 64 (I): ----- -0.201 0.011 -1.370 -1.672 ----- RESID 65 (G): 0.376 ----- 0.835 0.662 ----- 0.604 RESID 66 (V): -1.435 0.065 1.493 0.798 -0.008 -0.746 RESID 67 (L): 1.349 0.051 -0.212 -0.059 1.942 0.078 RESID 68 (I): 0.138 -0.084 1.121 0.239 -0.030 0.914 RESID 69 (T): 1.840 -0.088 -0.757 0.228 0.131 0.123 RESID 70 (Q): 0.608 0.091 -0.260 -0.028 -0.090 0.239 RESID 71 (M): 1.254 -0.346 -1.947 -0.735 0.848 -0.110 RESID 72 (T): -0.252 -0.171 0.209 0.178 -0.058 0.137 RESID 73 (D): 1.537 -0.119 0.700 0.735 -0.722 0.225 RESID 74 (E): 1.937 -0.239 -1.425 0.056 -0.808 -0.450 RESID 75 (M): -0.084 -0.082 ----- -0.909 -0.003 -0.174 RESID 76 (P): ----- 0.076 -0.897 -1.379 -0.467 ----- RESID 77 (R): 0.699 -0.396 ----- 0.865 -1.963 0.865 RESID 78 (E): -0.875 -0.035 0.827 0.078 -0.739 0.163 RESID 79 (E): -3.826 0.087 0.763 -0.310 -0.206 0.914 RESID 80 (D): 1.653 0.256 -1.438 -0.305 1.005 -1.039 RESID 81 (I): 0.077 -0.217 ----- 0.712 0.356 -0.617 RESID 82 (E): -1.601 0.238 -1.192 -1.492 -0.202 0.204 RESID 83 (R): -0.462 0.002 0.364 0.617 -0.576 -0.631 RESID 84 (V): 0.551 -0.101 -0.005 0.989 -0.181 -1.026 RESID 85 (R): 1.896 -0.286 -0.793 1.020 0.307 0.656 RESID 86 (R): -3.296 -0.184 0.362 0.453 0.840 0.208 RESID 87 (H): -1.985 0.062 0.870 0.069 0.645 -0.661 RESID 88 (L): 0.884 -0.582 1.073 0.154 1.350 0.028 RESID 89 (A): -4.111 0.756 0.426 -1.026 -0.220 0.670 RESID 90 (L): 1.748 0.279 -0.052 0.361 0.033 -0.088 RESID 91 (Q): -1.628 0.363 -0.727 -2.455 -1.996 0.042 RESID 92 (G): 2.347 ----- 0.036 -1.469 ----- -0.678 RESID 93 (W): -8.070 ----- ----- 1.001 -2.116 0.152 RESID 94 (P): ----- 0.207 ----- -0.133 0.502 ----- RESID 95 (L): ----- -0.369 -2.807 -0.569 0.974 ----- RESID 96 (D): -5.066 0.633 0.398 -3.328 0.362 -0.459 RESID 97 (D): 9.119 -0.324 ----- 1.662 -4.809 -0.207 RESID 98 (P): ----- 0.428 0.473 -0.402 -0.370 ----- RESID 99 (R): 2.716 -0.640 0.421 -0.934 -0.115 -0.008 RESID 100 (D): -0.650 -0.049 0.397 1.005 -0.058 0.392 RESID 101 (G): 0.636 ----- ----- 0.766 ----- -0.102 RESID 102 (E): -2.294 0.232 ----- -1.283 0.504 0.276 RESID 103 (E): -4.062 -0.040 ----- 0.549 -0.602 -0.015 RESID 104 (P): ----- -0.030 0.850 0.593 1.692 ----- RESID 105 (D): -3.526 -0.048 0.330 -0.289 2.398 0.160 RESID 106 (G): 1.637 ----- -0.003 0.183 ----- 0.574 RESID 107 (E): 3.657 0.468 1.687 -0.204 2.124 -0.110 RESID 108 (S): 1.956 0.004 0.734 0.049 -0.751 0.510 RESID 109 (G): 1.921 ----- 0.921 -0.020 ----- 0.223 RESID 110 (G): -2.460 ----- ----- 0.514 ----- -0.295 RESID 111 (P): ----- -0.095 0.021 0.415 1.547 ----- DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 95 Average Difference: 0.288 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 112 Average Difference: 0.012 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 83 Average Difference: -0.093 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 109 Average Difference: -0.029 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 100 Average Difference: 0.056 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 95 Average Difference: -0.044 +/- 0.452 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.531 -0.101 RESID 2 (P): C 177.600 177.600 176.943 0.657 RESID 2 (P): CA 63.300 63.300 62.478 0.822 RESID 2 (P): CB 32.300 32.300 32.447 -0.147 RESID 3 (G): N 110.000 110.000 106.657 3.343 RESID 3 (G): C 174.200 174.200 174.823 -0.623 RESID 3 (G): CA 45.400 45.400 44.540 0.860 RESID 3 (G): H 8.700 8.700 8.329 0.371 RESID 4 (S): N 115.400 115.400 118.070 -2.670 RESID 4 (S): HA 4.440 4.440 4.712 -0.272 RESID 4 (S): C 174.800 174.800 174.137 0.663 RESID 4 (S): CA 58.400 58.400 58.204 0.196 RESID 4 (S): CB 63.800 63.800 64.225 -0.425 RESID 4 (S): H 8.210 8.210 8.197 0.013 RESID 5 (M): N 122.200 122.200 125.858 -3.658 RESID 5 (M): HA 4.510 4.510 4.742 -0.232 RESID 5 (M): CA 55.600 55.600 54.215 1.385 RESID 5 (M): CB 32.900 32.900 30.839 2.061 RESID 5 (M): H 8.570 8.570 9.017 -0.447 RESID 6 (V): N 120.000 120.000 121.117 -1.117 RESID 6 (V): HA 4.050 4.050 4.348 -0.298 RESID 6 (V): C 175.700 175.700 174.378 1.322 RESID 6 (V): CA 62.700 62.700 60.459 2.241 RESID 6 (V): CB 32.500 32.500 33.237 -0.737 RESID 6 (V): H 8.150 8.150 7.780 0.370 RESID 7 (N): N 122.000 122.000 118.782 3.218 RESID 7 (N): HA 4.660 4.660 4.603 0.057 RESID 7 (N): C 175.200 175.200 177.198 -1.998 RESID 7 (N): CA 53.200 53.200 53.212 -0.013 RESID 7 (N): CB 38.900 38.900 38.968 -0.068 RESID 7 (N): H 8.010 8.010 8.445 -0.435 RESID 8 (A): N 126.500 126.500 128.816 -2.316 RESID 8 (A): C 180.200 180.200 179.476 0.724 RESID 8 (A): CA 55.500 55.500 55.315 0.185 RESID 8 (A): CB 18.400 18.400 18.961 -0.561 RESID 8 (A): H 9.020 9.020 9.013 0.007 RESID 9 (F): N 121.300 121.300 118.916 2.384 RESID 9 (F): HA 4.290 4.290 4.112 0.178 RESID 9 (F): C 177.200 177.200 177.129 0.071 RESID 9 (F): CA 61.300 61.300 61.387 -0.087 RESID 9 (F): CB 39.200 39.200 39.061 0.139 RESID 9 (F): H 8.570 8.570 8.398 0.172 RESID 10 (L): N 117.200 117.200 119.229 -2.029 RESID 10 (L): HA 3.700 3.700 3.893 -0.193 RESID 10 (L): C 179.700 179.700 179.105 0.595 RESID 10 (L): CA 57.600 57.600 57.061 0.539 RESID 10 (L): CB 40.700 40.700 40.324 0.376 RESID 10 (L): H 8.150 8.150 7.879 0.271 RESID 11 (A): N 121.500 121.500 122.531 -1.031 RESID 11 (A): HA 4.020 4.020 3.941 0.079 RESID 11 (A): C 180.900 180.900 179.522 1.378 RESID 11 (A): CA 55.000 55.000 55.545 -0.545 RESID 11 (A): CB 18.000 18.000 18.083 -0.083 RESID 11 (A): H 8.460 8.460 8.417 0.043 RESID 12 (K): N 120.700 120.700 119.358 1.342 RESID 12 (K): HA 4.050 4.050 4.073 -0.023 RESID 12 (K): C 179.700 179.700 178.802 0.898 RESID 12 (K): CA 59.200 59.200 58.474 0.726 RESID 12 (K): CB 31.600 31.600 31.949 -0.349 RESID 12 (K): H 7.820 7.820 7.720 0.100 RESID 13 (I): N 120.100 120.100 119.751 0.349 RESID 13 (I): HA 3.690 3.690 3.747 -0.057 RESID 13 (I): C 178.100 178.100 178.032 0.068 RESID 13 (I): CA 63.000 63.000 63.625 -0.625 RESID 13 (I): CB 35.400 35.400 36.511 -1.111 RESID 13 (I): H 7.640 7.640 7.878 -0.238 RESID 14 (A): N 122.700 122.700 122.237 0.463 RESID 14 (A): HA 3.860 3.860 3.911 -0.051 RESID 14 (A): C 179.000 179.000 179.531 -0.531 RESID 14 (A): CA 56.000 56.000 55.481 0.519 RESID 14 (A): CB 18.000 18.000 18.004 -0.004 RESID 14 (A): H 8.680 8.680 8.410 0.270 RESID 15 (A): N 118.700 118.700 121.611 -2.911 RESID 15 (A): HA 4.090 4.090 4.038 0.052 RESID 15 (A): C 180.400 180.400 178.923 1.477 RESID 15 (A): CA 55.000 55.000 54.794 0.206 RESID 15 (A): CB 17.700 17.700 18.404 -0.703 RESID 15 (A): H 8.070 8.070 8.034 0.036 RESID 16 (W): N 122.900 122.900 121.269 1.631 RESID 16 (W): HA 4.560 4.560 4.241 0.319 RESID 16 (W): C 178.400 178.400 177.943 0.457 RESID 16 (W): CA 59.600 59.600 61.354 -1.754 RESID 16 (W): CB 28.300 28.300 29.079 -0.779 RESID 16 (W): H 7.820 7.820 8.213 -0.393 RESID 17 (L): N 120.400 120.400 118.952 1.448 RESID 17 (L): HA 3.610 3.610 3.138 0.472 RESID 17 (L): C 179.000 179.000 178.710 0.290 RESID 17 (L): CA 57.900 57.900 57.618 0.282 RESID 17 (L): CB 42.000 42.000 41.623 0.377 RESID 17 (L): H 8.630 8.630 8.371 0.259 RESID 18 (N): N 116.200 116.200 117.288 -1.088 RESID 18 (N): HA 4.310 4.310 4.548 -0.238 RESID 18 (N): C 177.100 177.100 177.295 -0.195 RESID 18 (N): CA 55.600 55.600 55.778 -0.178 RESID 18 (N): CB 39.200 39.200 38.943 0.257 RESID 18 (N): H 8.350 8.350 8.420 -0.070 RESID 19 (A): N 119.600 119.600 120.100 -0.500 RESID 19 (A): HA 4.090 4.090 4.173 -0.083 RESID 19 (A): C 180.100 180.100 178.624 1.476 RESID 19 (A): CA 54.200 54.200 54.048 0.152 RESID 19 (A): CB 17.600 17.600 18.495 -0.895 RESID 19 (A): H 7.920 7.920 7.986 -0.066 RESID 20 (G): N 103.500 103.500 105.444 -1.944 RESID 20 (G): C 173.800 173.800 174.079 -0.279 RESID 20 (G): CA 45.800 45.800 44.808 0.992 RESID 20 (G): H 7.700 7.700 7.348 0.352 RESID 21 (Y): N 119.900 119.900 118.236 1.664 RESID 21 (Y): HA 5.170 5.170 4.929 0.241 RESID 21 (Y): CA 56.400 56.400 54.408 1.992 RESID 21 (Y): CB 37.800 37.800 38.793 -0.993 RESID 21 (Y): H 7.980 7.980 7.837 0.143 RESID 22 (P): HA 4.500 4.500 4.481 0.019 RESID 22 (P): C 178.700 178.700 176.905 1.795 RESID 22 (P): CA 65.000 65.000 64.289 0.711 RESID 22 (P): CB 32.000 32.000 32.205 -0.204 RESID 23 (E): N 116.300 116.300 117.425 -1.125 RESID 23 (E): HA 4.570 4.570 4.486 0.084 RESID 23 (E): C 176.300 176.300 176.345 -0.045 RESID 23 (E): CA 54.600 54.600 55.346 -0.746 RESID 23 (E): CB 29.500 29.500 29.300 0.200 RESID 23 (E): H 8.680 8.680 8.250 0.430 RESID 24 (G): N 108.100 108.100 107.968 0.132 RESID 24 (G): C 173.100 173.100 172.413 0.687 RESID 24 (G): CA 42.900 42.900 44.363 -1.463 RESID 24 (G): H 7.230 7.230 7.493 -0.263 RESID 25 (V): N 121.500 121.500 119.220 2.280 RESID 25 (V): HA 3.590 3.590 4.097 -0.507 RESID 25 (V): CA 59.300 59.300 58.217 1.083 RESID 25 (V): CB 32.100 32.100 33.112 -1.012 RESID 25 (V): H 8.050 8.050 8.062 -0.012 RESID 26 (P): HA 4.320 4.320 4.446 -0.126 RESID 26 (P): C 177.600 177.600 177.749 -0.149 RESID 26 (P): CA 62.900 62.900 62.381 0.519 RESID 26 (P): CB 33.100 33.100 33.029 0.071 RESID 27 (G): N 109.000 109.000 109.478 -0.478 RESID 27 (G): CA 49.100 49.100 47.920 1.180 RESID 27 (G): H 8.930 8.930 8.823 0.107 RESID 28 (P): HA 4.390 4.390 4.272 0.118 RESID 28 (P): C 175.800 175.800 177.334 -1.534 RESID 28 (P): CA 64.400 64.400 65.111 -0.710 RESID 28 (P): CB 31.900 31.900 31.485 0.415 RESID 29 (D): N 115.000 115.000 116.230 -1.230 RESID 29 (D): HA 4.490 4.490 4.780 -0.290 RESID 29 (D): C 177.000 177.000 177.934 -0.934 RESID 29 (D): CA 53.900 53.900 56.240 -2.340 RESID 29 (D): CB 40.700 40.700 41.553 -0.853 RESID 29 (D): H 7.760 7.760 7.867 -0.107 RESID 30 (R): N 119.900 119.900 121.781 -1.881 RESID 30 (R): HA 3.570 3.570 3.870 -0.300 RESID 30 (R): C 176.500 176.500 178.505 -2.005 RESID 30 (R): CA 61.900 61.900 59.946 1.954 RESID 30 (R): CB 30.500 30.500 30.247 0.253 RESID 30 (R): H 7.460 7.460 8.128 -0.668 RESID 31 (V): N 117.600 117.600 119.706 -2.106 RESID 31 (V): HA 3.820 3.820 3.836 -0.016 RESID 31 (V): CA 68.700 68.700 68.499 0.201 RESID 31 (V): CB 28.800 28.800 29.329 -0.530 RESID 31 (V): H 9.080 9.080 8.215 0.865 RESID 32 (P): C 177.000 177.000 178.739 -1.739 RESID 32 (P): CA 65.200 65.200 65.870 -0.670 RESID 32 (P): CB 30.800 30.800 31.188 -0.388 RESID 33 (L): N 115.200 115.200 120.944 -5.744 RESID 33 (L): HA 4.120 4.120 4.065 0.055 RESID 33 (L): C 178.600 178.600 178.538 0.062 RESID 33 (L): CA 58.400 58.400 58.093 0.308 RESID 33 (L): CB 41.500 41.500 41.300 0.200 RESID 33 (L): H 8.010 8.010 8.115 -0.105 RESID 34 (L): N 120.400 120.400 119.137 1.263 RESID 34 (L): HA 3.930 3.930 4.061 -0.131 RESID 34 (L): CA 58.100 58.100 57.476 0.624 RESID 34 (L): CB 40.900 40.900 40.342 0.558 RESID 34 (L): H 8.220 8.220 8.310 -0.090 RESID 35 (A): N 123.100 123.100 122.465 0.635 RESID 35 (A): HA 4.040 4.040 4.090 -0.050 RESID 35 (A): C 179.500 179.500 178.924 0.576 RESID 35 (A): CA 55.500 55.500 54.938 0.562 RESID 35 (A): CB 17.900 17.900 18.468 -0.568 RESID 35 (A): H 8.560 8.560 7.967 0.593 RESID 36 (L): N 117.600 117.600 118.700 -1.100 RESID 36 (L): HA 4.120 4.120 4.243 -0.123 RESID 36 (L): C 180.100 180.100 179.132 0.968 RESID 36 (L): CA 58.200 58.200 57.337 0.863 RESID 36 (L): CB 42.800 42.800 41.851 0.949 RESID 36 (L): H 7.850 7.850 7.934 -0.084 RESID 37 (L): N 116.700 116.700 119.810 -3.110 RESID 37 (L): HA 4.100 4.100 3.936 0.164 RESID 37 (L): C 180.100 180.100 178.933 1.167 RESID 37 (L): CA 58.300 58.300 58.307 -0.007 RESID 37 (L): CB 42.200 42.200 41.895 0.305 RESID 37 (L): H 8.730 8.730 8.397 0.333 RESID 38 (T): N 110.600 110.600 108.559 2.041 RESID 38 (T): HA 4.440 4.440 4.113 0.327 RESID 38 (T): C 175.100 175.100 176.887 -1.787 RESID 38 (T): CA 64.200 64.200 64.288 -0.088 RESID 38 (T): CB 70.000 70.000 68.612 1.388 RESID 38 (T): H 8.660 8.660 8.469 0.191 RESID 39 (R): N 118.000 118.000 121.855 -3.855 RESID 39 (R): HA 4.280 4.280 4.202 0.078 RESID 39 (R): C 177.300 177.300 177.050 0.250 RESID 39 (R): CA 58.300 58.300 57.864 0.437 RESID 39 (R): CB 30.200 30.200 30.328 -0.128 RESID 39 (R): H 7.180 7.180 7.631 -0.451 RESID 40 (R): N 114.400 114.400 118.176 -3.776 RESID 40 (R): C 174.800 174.800 173.842 0.958 RESID 40 (R): CA 55.300 55.300 55.395 -0.095 RESID 40 (R): CB 34.600 34.600 30.182 4.418 RESID 40 (R): H 7.520 7.520 7.829 -0.309 RESID 41 (L): N 119.400 119.400 121.028 -1.628 RESID 41 (L): C 177.100 177.100 175.398 1.702 RESID 41 (L): CA 53.700 53.700 54.827 -1.127 RESID 41 (L): CB 44.400 44.400 46.528 -2.128 RESID 41 (L): H 8.380 8.380 8.122 0.258 RESID 42 (T): N 112.000 112.000 115.074 -3.074 RESID 42 (T): HA 4.440 4.440 4.626 -0.186 RESID 42 (T): C 175.800 175.800 174.908 0.892 RESID 42 (T): CA 60.500 60.500 60.182 0.318 RESID 42 (T): CB 70.800 70.800 70.955 -0.155 RESID 42 (T): H 9.330 9.330 9.056 0.274 RESID 43 (N): N 119.900 119.900 120.615 -0.715 RESID 43 (N): HA 4.250 4.250 4.465 -0.215 RESID 43 (N): C 177.900 177.900 177.392 0.508 RESID 43 (N): CA 56.700 56.700 56.258 0.442 RESID 43 (N): CB 37.200 37.200 38.217 -1.016 RESID 43 (N): H 9.140 9.140 8.871 0.269 RESID 44 (D): N 118.000 118.000 119.260 -1.260 RESID 44 (D): HA 4.400 4.400 4.366 0.034 RESID 44 (D): C 179.600 179.600 178.359 1.241 RESID 44 (D): CB 40.300 40.300 40.729 -0.429 RESID 44 (D): H 8.360 8.360 8.747 -0.387 RESID 45 (E): N 122.600 122.600 120.449 2.151 RESID 45 (E): HA 3.970 3.970 4.103 -0.133 RESID 45 (E): CA 59.400 59.400 59.048 0.352 RESID 45 (E): CB 30.300 30.300 29.881 0.419 RESID 45 (E): H 7.850 7.850 7.662 0.188 RESID 46 (I): N 118.900 118.900 120.538 -1.638 RESID 46 (I): HA 3.430 3.430 3.745 -0.315 RESID 46 (I): CA 66.000 66.000 64.187 1.813 RESID 46 (I): CB 37.700 37.700 37.760 -0.060 RESID 46 (I): H 8.290 8.290 8.227 0.063 RESID 47 (K): N 118.900 118.900 119.405 -0.505 RESID 47 (K): HA 3.870 3.870 3.926 -0.056 RESID 47 (K): C 178.400 178.400 178.725 -0.325 RESID 47 (K): CA 60.300 60.300 59.730 0.570 RESID 47 (K): CB 32.600 32.600 32.191 0.409 RESID 47 (K): H 8.290 8.290 8.186 0.104 RESID 48 (A): N 121.100 121.100 123.375 -2.275 RESID 48 (A): HA 4.170 4.170 4.041 0.129 RESID 48 (A): CA 55.100 55.100 55.197 -0.097 RESID 48 (A): CB 18.000 18.000 18.072 -0.072 RESID 48 (A): H 7.710 7.710 7.967 -0.257 RESID 49 (I): N 119.900 119.900 117.716 2.184 RESID 49 (I): HA 3.650 3.650 3.709 -0.059 RESID 49 (I): C 177.300 177.300 178.042 -0.742 RESID 49 (I): CA 65.000 65.000 63.607 1.393 RESID 49 (I): CB 38.100 38.100 36.500 1.600 RESID 49 (I): H 8.130 8.130 8.257 -0.127 RESID 50 (A): N 122.000 122.000 122.427 -0.427 RESID 50 (A): HA 3.860 3.860 3.986 -0.126 RESID 50 (A): C 179.800 179.800 179.912 -0.112 RESID 50 (A): CA 55.700 55.700 55.311 0.389 RESID 50 (A): CB 17.900 17.900 18.059 -0.160 RESID 50 (A): H 8.730 8.730 7.483 1.247 RESID 51 (E): N 116.900 116.900 118.055 -1.155 RESID 51 (E): HA 4.020 4.020 4.003 0.017 RESID 51 (E): CA 59.400 59.400 59.523 -0.122 RESID 51 (E): CB 29.500 29.500 29.215 0.285 RESID 51 (E): H 8.220 8.220 8.398 -0.178 RESID 52 (D): N 120.300 120.300 121.169 -0.869 RESID 52 (D): HA 4.390 4.390 4.466 -0.076 RESID 52 (D): C 178.900 178.900 178.521 0.379 RESID 52 (D): CA 57.500 57.500 57.330 0.170 RESID 52 (D): CB 42.500 42.500 40.906 1.595 RESID 52 (D): H 7.700 7.700 7.991 -0.291 RESID 53 (L): N 118.300 118.300 119.491 -1.191 RESID 53 (L): HA 3.730 3.730 3.911 -0.181 RESID 53 (L): C 179.000 179.000 178.854 0.146 RESID 53 (L): CA 57.500 57.500 57.966 -0.466 RESID 53 (L): CB 41.100 41.100 41.826 -0.726 RESID 53 (L): H 8.290 8.290 7.787 0.503 RESID 54 (E): N 118.700 118.700 117.152 1.548 RESID 54 (E): HA 4.220 4.220 3.840 0.380 RESID 54 (E): C 178.200 178.200 177.620 0.580 RESID 54 (E): CA 58.700 58.700 58.631 0.069 RESID 54 (E): CB 29.900 29.900 28.820 1.080 RESID 54 (E): H 8.070 8.070 8.436 -0.366 RESID 55 (K): N 117.700 117.700 117.045 0.655 RESID 55 (K): HA 4.150 4.150 4.144 0.006 RESID 55 (K): CA 58.300 58.300 57.741 0.559 RESID 55 (K): CB 32.700 32.700 32.648 0.052 RESID 55 (K): H 7.750 7.750 7.562 0.188 RESID 56 (R): N 117.100 117.100 118.188 -1.088 RESID 56 (R): HA 4.270 4.270 4.245 0.025 RESID 56 (R): CA 56.800 56.800 57.769 -0.969 RESID 56 (R): CB 31.000 31.000 31.271 -0.271 RESID 56 (R): H 8.270 8.270 7.345 0.925 RESID 57 (A): HA 4.360 4.360 4.643 -0.283 RESID 57 (A): CA 52.100 52.100 52.514 -0.414 RESID 57 (A): CB 19.200 19.200 20.165 -0.965 RESID 58 (H): HA 4.510 4.510 4.788 -0.278 RESID 58 (H): CA 56.200 56.200 55.173 1.027 RESID 58 (H): CB 27.300 27.300 30.408 -3.108 RESID 59 (F): N 120.400 120.400 115.870 4.530 RESID 59 (F): C 175.500 175.500 175.417 0.083 RESID 59 (F): CA 57.200 57.200 57.252 -0.052 RESID 59 (F): CB 39.300 39.300 38.608 0.692 RESID 59 (F): H 7.710 7.710 8.268 -0.558 RESID 60 (D): N 120.800 120.800 120.224 0.576 RESID 60 (D): HA 4.490 4.490 4.174 0.316 RESID 60 (D): CA 54.300 54.300 53.810 0.490 RESID 60 (D): CB 41.100 41.100 41.346 -0.246 RESID 60 (D): H 8.180 8.180 7.483 0.697 RESID 61 (H): N 118.300 118.300 115.402 2.898 RESID 61 (H): HA 4.390 4.390 4.608 -0.218 RESID 61 (H): CA 56.700 56.700 55.937 0.763 RESID 61 (H): CB 28.800 28.800 31.000 -2.200 RESID 61 (H): H 8.550 8.550 7.924 0.626 RESID 62 (I): HA 4.010 4.010 3.598 0.412 RESID 62 (I): C 173.800 173.800 175.915 -2.115 RESID 62 (I): CA 66.500 66.500 63.023 3.477 RESID 62 (I): CB 40.100 40.100 38.026 2.074 RESID 63 (D): N 125.100 125.100 117.327 7.773 RESID 63 (D): HA 4.600 4.600 4.248 0.352 RESID 63 (D): CA 52.800 52.800 54.852 -2.052 RESID 63 (D): CB 40.500 40.500 41.482 -0.982 RESID 63 (D): H 8.360 8.360 7.889 0.471 RESID 64 (I): HA 3.670 3.670 4.159 -0.489 RESID 64 (I): C 177.000 177.000 176.650 0.350 RESID 64 (I): CA 62.100 62.100 62.820 -0.720 RESID 64 (I): CB 36.600 36.600 38.106 -1.506 RESID 65 (G): N 107.600 107.600 108.132 -0.532 RESID 65 (G): C 177.000 177.000 176.116 0.884 RESID 65 (G): CA 47.300 47.300 46.827 0.473 RESID 65 (G): H 8.440 8.440 8.116 0.324 RESID 66 (V): N 121.800 121.800 121.909 -0.109 RESID 66 (V): HA 3.760 3.760 3.667 0.093 RESID 66 (V): C 178.500 178.500 177.020 1.480 RESID 66 (V): CA 65.600 65.600 64.855 0.745 RESID 66 (V): CB 32.000 32.000 32.078 -0.078 RESID 66 (V): H 7.550 7.550 8.578 -1.028 RESID 67 (L): N 120.900 120.900 119.387 1.513 RESID 67 (L): HA 4.070 4.070 4.001 0.069 RESID 67 (L): C 179.000 179.000 179.135 -0.135 RESID 67 (L): CA 57.600 57.600 57.659 -0.059 RESID 67 (L): CB 42.300 42.300 40.566 1.734 RESID 67 (L): H 7.650 7.650 7.393 0.257 RESID 68 (I): N 118.900 118.900 118.118 0.782 RESID 68 (I): HA 3.710 3.710 3.761 -0.051 RESID 68 (I): C 179.500 179.500 178.385 1.115 RESID 68 (I): CA 65.200 65.200 64.932 0.268 RESID 68 (I): CB 37.500 37.500 37.436 0.064 RESID 68 (I): H 8.580 8.580 7.619 0.961 RESID 69 (T): N 118.100 118.100 113.757 4.343 RESID 69 (T): HA 3.940 3.940 4.064 -0.124 RESID 69 (T): C 176.200 176.200 175.983 0.217 RESID 69 (T): CA 66.600 66.600 65.873 0.727 RESID 69 (T): CB 68.500 68.500 68.305 0.195 RESID 69 (T): H 7.840 7.840 7.587 0.253 RESID 70 (Q): N 121.600 121.600 120.048 1.552 RESID 70 (Q): HA 4.110 4.110 4.189 -0.079 RESID 70 (Q): C 178.100 178.100 178.045 0.055 RESID 70 (Q): CA 59.100 59.100 58.392 0.709 RESID 70 (Q): CB 28.300 28.300 28.781 -0.481 RESID 70 (Q): H 8.100 8.100 7.396 0.704 RESID 71 (M): N 118.700 118.700 119.699 -0.999 RESID 71 (M): HA 4.010 4.010 4.332 -0.322 RESID 71 (M): C 176.300 176.300 178.882 -2.582 RESID 71 (M): CA 58.100 58.100 59.160 -1.060 RESID 71 (M): CB 33.600 33.600 32.616 0.984 RESID 71 (M): H 8.350 8.350 8.627 -0.277 RESID 72 (T): N 111.600 111.600 111.605 -0.005 RESID 72 (T): HA 3.940 3.940 4.085 -0.145 RESID 72 (T): C 175.800 175.800 175.621 0.179 RESID 72 (T): CA 65.300 65.300 64.747 0.553 RESID 72 (T): CB 69.100 69.100 68.983 0.117 RESID 72 (T): H 7.840 7.840 7.748 0.092 RESID 73 (D): N 121.100 121.100 120.026 1.074 RESID 73 (D): HA 4.530 4.530 4.641 -0.111 RESID 73 (D): C 176.600 176.600 175.529 1.071 RESID 73 (D): CA 56.200 56.200 55.211 0.989 RESID 73 (D): CB 41.400 41.400 42.637 -1.237 RESID 73 (D): H 7.840 7.840 7.668 0.172 RESID 74 (E): N 121.100 121.100 118.858 2.242 RESID 74 (E): HA 4.340 4.340 4.541 -0.201 RESID 74 (E): C 173.800 173.800 175.130 -1.330 RESID 74 (E): CA 55.500 55.500 55.517 -0.018 RESID 74 (E): CB 30.600 30.600 32.246 -1.646 RESID 74 (E): H 7.980 7.980 8.241 -0.261 RESID 75 (M): N 125.800 125.800 125.312 0.488 RESID 75 (M): HA 4.710 4.710 4.908 -0.198 RESID 75 (M): CA 53.800 53.800 53.181 0.619 RESID 75 (M): CB 31.700 31.700 31.814 -0.114 RESID 75 (M): H 8.380 8.380 8.460 -0.080 RESID 76 (P): HA 4.510 4.510 4.463 0.047 RESID 76 (P): C 175.700 175.700 176.709 -1.009 RESID 76 (P): CA 62.000 62.000 63.394 -1.394 RESID 76 (P): CB 31.800 31.800 32.325 -0.525 RESID 77 (R): N 119.700 119.700 117.347 2.353 RESID 77 (R): HA 4.270 4.270 4.616 -0.346 RESID 77 (R): CA 55.800 55.800 54.973 0.827 RESID 77 (R): CB 30.700 30.700 33.081 -2.381 RESID 77 (R): H 8.940 8.940 7.720 1.220 RESID 78 (E): N 124.700 124.700 123.555 1.145 RESID 78 (E): HA 3.960 3.960 3.975 -0.015 RESID 78 (E): C 179.000 179.000 177.630 1.370 RESID 78 (E): CA 59.800 59.800 60.489 -0.689 RESID 78 (E): CB 29.000 29.000 29.431 -0.431 RESID 78 (E): H 9.170 9.170 8.991 0.179 RESID 79 (E): N 116.800 116.800 120.452 -3.652 RESID 79 (E): HA 4.120 4.120 4.115 0.004 RESID 79 (E): C 179.100 179.100 177.776 1.324 RESID 79 (E): CA 59.700 59.700 60.030 -0.330 RESID 79 (E): CB 29.000 29.000 29.094 -0.094 RESID 79 (E): H 9.660 9.660 8.715 0.945 RESID 80 (D): N 120.000 120.000 119.223 0.777 RESID 80 (D): HA 4.690 4.690 4.432 0.258 RESID 80 (D): C 177.300 177.300 178.613 -1.313 RESID 80 (D): CA 57.400 57.400 58.172 -0.772 RESID 80 (D): CB 41.600 41.600 40.403 1.197 RESID 80 (D): H 7.310 7.310 8.117 -0.807 RESID 81 (I): N 120.100 120.100 120.521 -0.421 RESID 81 (I): HA 3.490 3.490 3.655 -0.165 RESID 81 (I): CA 66.300 66.300 65.854 0.446 RESID 81 (I): CB 38.300 38.300 38.056 0.244 RESID 81 (I): H 7.610 7.610 8.154 -0.544 RESID 82 (E): N 118.100 118.100 118.971 -0.871 RESID 82 (E): HA 4.280 4.280 4.077 0.203 RESID 82 (E): C 177.800 177.800 178.860 -1.060 RESID 82 (E): CA 58.000 58.000 59.371 -1.371 RESID 82 (E): CB 28.800 28.800 29.108 -0.308 RESID 82 (E): H 8.550 8.550 8.584 -0.034 RESID 83 (R): N 119.900 119.900 120.624 -0.724 RESID 83 (R): HA 4.030 4.030 4.135 -0.105 RESID 83 (R): C 179.400 179.400 178.951 0.449 RESID 83 (R): CA 59.900 59.900 59.228 0.672 RESID 83 (R): CB 29.600 29.600 30.428 -0.828 RESID 83 (R): H 7.590 7.590 8.121 -0.531 RESID 84 (V): N 120.400 120.400 120.073 0.327 RESID 84 (V): HA 3.750 3.750 3.971 -0.221 RESID 84 (V): C 177.400 177.400 177.358 0.042 RESID 84 (V): CA 66.900 66.900 65.663 1.237 RESID 84 (V): CB 31.900 31.900 32.144 -0.244 RESID 84 (V): H 7.550 7.550 8.448 -0.898 RESID 85 (R): N 121.600 121.600 120.123 1.477 RESID 85 (R): HA 4.010 4.010 4.193 -0.183 RESID 85 (R): C 178.100 178.100 178.902 -0.802 RESID 85 (R): CA 60.900 60.900 60.044 0.856 RESID 85 (R): CB 30.200 30.200 29.961 0.239 RESID 85 (R): H 9.090 9.090 8.432 0.658 RESID 86 (R): N 115.600 115.600 118.678 -3.078 RESID 86 (R): HA 3.880 3.880 4.130 -0.250 RESID 86 (R): C 179.000 179.000 178.520 0.480 RESID 86 (R): CA 59.400 59.400 59.069 0.331 RESID 86 (R): CB 30.400 30.400 29.427 0.973 RESID 86 (R): H 8.660 8.660 8.472 0.188 RESID 87 (H): N 118.000 118.000 120.273 -2.273 RESID 87 (H): HA 4.360 4.360 4.330 0.030 RESID 87 (H): C 178.400 178.400 177.437 0.963 RESID 87 (H): CA 59.600 59.600 58.389 1.211 RESID 87 (H): CB 30.700 30.700 30.431 0.269 RESID 87 (H): H 7.640 7.640 7.846 -0.206 RESID 88 (L): N 119.600 119.600 118.894 0.706 RESID 88 (L): HA 3.580 3.580 4.026 -0.446 RESID 88 (L): C 180.000 180.000 178.952 1.048 RESID 88 (L): CA 57.200 57.200 56.766 0.434 RESID 88 (L): CB 42.600 42.600 41.024 1.576 RESID 88 (L): H 8.650 8.650 8.478 0.172 RESID 89 (A): N 118.500 118.500 122.054 -3.554 RESID 89 (A): HA 5.360 5.360 4.725 0.635 RESID 89 (A): C 180.400 180.400 179.621 0.779 RESID 89 (A): CA 53.600 53.600 54.882 -1.282 RESID 89 (A): CB 18.100 18.100 18.478 -0.378 RESID 89 (A): H 8.870 8.870 8.283 0.587 RESID 90 (L): N 119.400 119.400 116.929 2.471 RESID 90 (L): HA 4.210 4.210 4.058 0.152 RESID 90 (L): C 179.100 179.100 179.028 0.072 RESID 90 (L): CA 57.500 57.500 57.084 0.416 RESID 90 (L): CB 41.700 41.700 41.864 -0.163 RESID 90 (L): H 7.390 7.390 7.492 -0.102 RESID 91 (Q): N 114.500 114.500 116.130 -1.630 RESID 91 (Q): HA 4.700 4.700 4.351 0.349 RESID 91 (Q): C 175.800 175.800 176.934 -1.134 RESID 91 (Q): CA 54.500 54.500 56.623 -2.123 RESID 91 (Q): CB 28.100 28.100 30.188 -2.088 RESID 91 (Q): H 7.810 7.810 7.817 -0.008 RESID 92 (G): N 107.900 107.900 105.969 1.931 RESID 92 (G): C 172.100 172.100 171.742 0.358 RESID 92 (G): CA 44.000 44.000 44.861 -0.861 RESID 92 (G): H 7.710 7.710 8.279 -0.569 RESID 93 (W): N 114.200 114.200 121.619 -7.419 RESID 93 (W): CA 56.000 56.000 54.744 1.256 RESID 93 (W): CB 29.200 29.200 30.449 -1.249 RESID 93 (W): H 8.450 8.450 8.267 0.183 RESID 94 (P): HA 4.460 4.460 4.295 0.165 RESID 94 (P): CA 62.800 62.800 63.626 -0.826 RESID 94 (P): CB 31.600 31.600 31.347 0.253 RESID 95 (L): HA 3.500 3.500 4.244 -0.744 RESID 95 (L): C 175.000 175.000 177.824 -2.824 RESID 95 (L): CA 56.100 56.100 56.196 -0.096 RESID 95 (L): CB 42.100 42.100 40.985 1.115 RESID 96 (D): N 114.000 114.000 119.555 -5.555 RESID 96 (D): HA 4.950 4.950 4.711 0.239 RESID 96 (D): C 175.800 175.800 175.742 0.058 RESID 96 (D): CA 54.000 54.000 56.104 -2.104 RESID 96 (D): CB 41.900 41.900 42.193 -0.293 RESID 96 (D): H 7.230 7.230 7.908 -0.678 RESID 97 (D): N 123.200 123.200 119.100 4.100 RESID 97 (D): HA 4.610 4.610 5.012 -0.402 RESID 97 (D): CA 53.500 53.500 50.764 2.736 RESID 97 (D): CB 38.700 38.700 43.359 -4.659 RESID 97 (D): H 7.420 7.420 7.782 -0.362 RESID 98 (P): HA 4.290 4.290 3.838 0.452 RESID 98 (P): C 177.500 177.500 176.108 1.392 RESID 98 (P): CA 62.700 62.700 62.347 0.353 RESID 98 (P): CB 31.900 31.900 32.509 -0.609 RESID 99 (R): N 121.300 121.300 122.370 -1.070 RESID 99 (R): HA 3.710 3.710 4.309 -0.599 RESID 99 (R): C 176.500 176.500 176.412 0.088 RESID 99 (R): CA 56.100 56.100 56.921 -0.821 RESID 99 (R): CB 30.500 30.500 30.615 -0.115 RESID 99 (R): H 8.390 8.390 8.631 -0.241 RESID 100 (D): N 119.600 119.600 116.793 2.807 RESID 100 (D): HA 4.500 4.500 4.823 -0.323 RESID 100 (D): C 177.000 177.000 176.064 0.936 RESID 100 (D): CA 54.700 54.700 53.187 1.513 RESID 100 (D): CB 40.900 40.900 42.804 -1.905 RESID 100 (D): H 8.260 8.260 7.896 0.364 RESID 101 (G): N 109.300 109.300 108.437 0.863 RESID 101 (G): CA 45.400 45.400 44.856 0.544 RESID 101 (G): H 8.450 8.450 8.167 0.283 RESID 102 (E): N 119.800 119.800 122.911 -3.111 RESID 102 (E): HA 4.310 4.310 4.128 0.182 RESID 102 (E): CA 56.000 56.000 56.376 -0.376 RESID 102 (E): CB 30.500 30.500 30.420 0.080 RESID 102 (E): H 8.140 8.140 8.189 -0.049 RESID 103 (E): N 123.000 123.000 123.260 -0.260 RESID 103 (E): HA 4.560 4.560 4.263 0.297 RESID 103 (E): CA 54.300 54.300 55.185 -0.885 RESID 103 (E): CB 29.600 29.600 29.977 -0.377 RESID 103 (E): H 8.580 8.580 8.530 0.050 RESID 104 (P): HA 4.480 4.480 4.505 -0.025 RESID 104 (P): C 176.800 176.800 175.999 0.801 RESID 104 (P): CA 63.400 63.400 63.112 0.288 RESID 104 (P): CB 32.100 32.100 32.116 -0.016 RESID 105 (D): N 120.400 120.400 121.807 -1.407 RESID 105 (D): HA 4.580 4.580 4.637 -0.057 RESID 105 (D): C 177.100 177.100 175.897 1.203 RESID 105 (D): CA 54.300 54.300 53.938 0.362 RESID 105 (D): CB 41.400 41.400 42.534 -1.134 RESID 105 (D): H 8.500 8.500 8.087 0.413 RESID 106 (G): N 109.300 109.300 107.864 1.436 RESID 106 (G): C 174.600 174.600 174.268 0.332 RESID 106 (G): CA 45.400 45.400 44.988 0.412 RESID 106 (G): H 8.360 8.360 8.457 -0.097 RESID 107 (E): N 120.400 120.400 119.595 0.805 RESID 107 (E): HA 4.340 4.340 4.555 -0.215 RESID 107 (E): C 177.100 177.100 175.927 1.173 RESID 107 (E): CA 56.500 56.500 55.212 1.288 RESID 107 (E): CB 30.200 30.200 30.191 0.009 RESID 107 (E): H 8.410 8.410 7.961 0.449 RESID 108 (S): N 116.600 116.600 116.571 0.029 RESID 108 (S): HA 4.450 4.450 4.629 -0.179 RESID 108 (S): C 175.300 175.300 173.474 1.826 RESID 108 (S): CA 58.700 58.700 57.987 0.713 RESID 108 (S): CB 63.800 63.800 62.944 0.856 RESID 108 (S): H 8.460 8.460 8.607 -0.147 RESID 109 (G): N 110.800 110.800 108.529 2.271 RESID 109 (G): C 174.500 174.500 174.041 0.459 RESID 109 (G): CA 45.300 45.300 45.087 0.213 RESID 109 (G): H 8.500 8.500 7.998 0.502 RESID 110 (G): N 108.800 108.800 110.022 -1.222 RESID 110 (G): CA 44.400 44.400 44.469 -0.069 RESID 110 (G): H 8.140 8.140 8.321 -0.181 RESID 111 (P): HA 4.610 4.610 4.679 -0.069 RESID 111 (P): C 176.000 176.000 176.710 -0.710 RESID 111 (P): CA 62.600 62.600 62.288 0.312 RESID 111 (P): CB 34.600 34.600 33.066 1.534 N HA C CA CB H RESID 3 (G): 3.343 ----- -0.623 0.860 ----- 0.371 RESID 4 (S): -2.670 -0.272 0.663 0.196 -0.425 0.013 RESID 5 (M): -3.658 -0.232 ----- 1.385 2.061 -0.447 RESID 6 (V): -1.117 -0.298 1.322 2.241 -0.737 0.370 RESID 7 (N): 3.218 0.057 -1.998 -0.013 -0.068 -0.435 RESID 8 (A): -2.316 ----- 0.724 0.185 -0.561 0.007 RESID 9 (F): 2.384 0.178 0.071 -0.087 0.139 0.172 RESID 10 (L): -2.029 -0.193 0.595 0.539 0.376 0.271 RESID 11 (A): -1.031 0.079 1.378 -0.545 -0.083 0.043 RESID 12 (K): 1.342 -0.023 0.898 0.726 -0.349 0.100 RESID 13 (I): 0.349 -0.057 0.068 -0.625 -1.111 -0.238 RESID 14 (A): 0.463 -0.051 -0.531 0.519 -0.004 0.270 RESID 15 (A): -2.911 0.052 1.477 0.206 -0.703 0.036 RESID 16 (W): 1.631 0.319 0.457 -1.754 -0.779 -0.393 RESID 17 (L): 1.448 0.472 0.290 0.282 0.377 0.259 RESID 18 (N): -1.088 -0.238 -0.195 -0.178 0.257 -0.070 RESID 19 (A): -0.500 -0.083 1.476 0.152 -0.895 -0.066 RESID 20 (G): -1.944 ----- -0.279 0.992 ----- 0.352 RESID 21 (Y): 1.664 0.241 ----- 1.992 -0.993 0.143 RESID 22 (P): ----- 0.019 1.795 0.711 -0.204 ----- RESID 23 (E): -1.125 0.084 -0.045 -0.746 0.200 0.430 RESID 24 (G): 0.132 ----- 0.687 -1.463 ----- -0.263 RESID 25 (V): 2.280 -0.507 ----- 1.083 -1.012 -0.012 RESID 26 (P): ----- -0.126 -0.149 0.519 0.071 ----- RESID 27 (G): -0.478 ----- ----- 1.180 ----- 0.107 RESID 28 (P): ----- 0.118 -1.534 -0.710 0.415 ----- RESID 29 (D): -1.230 -0.290 -0.934 -2.340 -0.853 -0.107 RESID 30 (R): -1.881 -0.300 -2.005 1.954 0.253 -0.668 RESID 31 (V): -2.106 -0.016 ----- 0.201 -0.530 0.865 RESID 32 (P): ----- ----- -1.739 -0.670 -0.388 ----- RESID 33 (L): -5.744 0.055 0.062 0.308 0.200 -0.105 RESID 34 (L): 1.263 -0.131 ----- 0.624 0.558 -0.090 RESID 35 (A): 0.635 -0.050 0.576 0.562 -0.568 0.593 RESID 36 (L): -1.100 -0.123 0.968 0.863 0.949 -0.084 RESID 37 (L): -3.110 0.164 1.167 -0.007 0.305 0.333 RESID 38 (T): 2.041 0.327 -1.787 -0.088 1.388 0.191 RESID 39 (R): -3.855 0.078 0.250 0.437 -0.128 -0.451 RESID 40 (R): -3.776 ----- 0.958 -0.095 4.418 -0.309 RESID 41 (L): -1.628 ----- 1.702 -1.127 -2.128 0.258 RESID 42 (T): -3.074 -0.186 0.892 0.318 -0.155 0.274 RESID 43 (N): -0.715 -0.215 0.508 0.442 -1.016 0.269 RESID 44 (D): -1.260 0.034 1.241 ----- -0.429 -0.387 RESID 45 (E): 2.151 -0.133 ----- 0.352 0.419 0.188 RESID 46 (I): -1.638 -0.315 ----- 1.813 -0.060 0.063 RESID 47 (K): -0.505 -0.056 -0.325 0.570 0.409 0.104 RESID 48 (A): -2.275 0.129 ----- -0.097 -0.072 -0.257 RESID 49 (I): 2.184 -0.059 -0.742 1.393 1.600 -0.127 RESID 50 (A): -0.427 -0.126 -0.112 0.389 -0.160 1.247 RESID 51 (E): -1.155 0.017 ----- -0.122 0.285 -0.178 RESID 52 (D): -0.869 -0.076 0.379 0.170 1.595 -0.291 RESID 53 (L): -1.191 -0.181 0.146 -0.466 -0.726 0.503 RESID 54 (E): 1.548 0.380 0.580 0.069 1.080 -0.366 RESID 55 (K): 0.655 0.006 ----- 0.559 0.052 0.188 RESID 56 (R): -1.088 0.025 ----- -0.969 -0.271 0.925 RESID 57 (A): ----- -0.283 ----- -0.414 -0.965 ----- RESID 58 (H): ----- -0.278 ----- 1.027 -3.108 ----- RESID 59 (F): 4.530 ----- 0.083 -0.052 0.692 -0.558 RESID 60 (D): 0.576 0.316 ----- 0.490 -0.246 0.697 RESID 61 (H): 2.898 -0.218 ----- 0.763 -2.200 0.626 RESID 62 (I): ----- 0.412 -2.115 3.477 2.074 ----- RESID 63 (D): 7.773 0.352 ----- -2.052 -0.982 0.471 RESID 64 (I): ----- -0.489 0.350 -0.720 -1.506 ----- RESID 65 (G): -0.532 ----- 0.884 0.473 ----- 0.324 RESID 66 (V): -0.109 0.093 1.480 0.745 -0.078 -1.028 RESID 67 (L): 1.513 0.069 -0.135 -0.059 1.734 0.257 RESID 68 (I): 0.782 -0.051 1.115 0.268 0.064 0.961 RESID 69 (T): 4.343 -0.124 0.217 0.727 0.195 0.253 RESID 70 (Q): 1.552 -0.079 0.055 0.709 -0.481 0.704 RESID 71 (M): -0.999 -0.322 -2.582 -1.060 0.984 -0.277 RESID 72 (T): -0.005 -0.145 0.179 0.553 0.117 0.092 RESID 73 (D): 1.074 -0.111 1.071 0.989 -1.237 0.172 RESID 74 (E): 2.242 -0.201 -1.330 -0.018 -1.646 -0.261 RESID 75 (M): 0.488 -0.198 ----- 0.619 -0.114 -0.080 RESID 76 (P): ----- 0.047 -1.009 -1.394 -0.525 ----- RESID 77 (R): 2.353 -0.346 ----- 0.827 -2.381 1.220 RESID 78 (E): 1.145 -0.015 1.370 -0.689 -0.431 0.179 RESID 79 (E): -3.652 0.004 1.324 -0.330 -0.094 0.945 RESID 80 (D): 0.777 0.258 -1.313 -0.772 1.197 -0.807 RESID 81 (I): -0.421 -0.165 ----- 0.446 0.244 -0.544 RESID 82 (E): -0.871 0.203 -1.060 -1.371 -0.308 -0.034 RESID 83 (R): -0.724 -0.105 0.449 0.672 -0.828 -0.531 RESID 84 (V): 0.327 -0.221 0.042 1.237 -0.244 -0.898 RESID 85 (R): 1.477 -0.183 -0.802 0.856 0.239 0.658 RESID 86 (R): -3.078 -0.250 0.480 0.331 0.973 0.188 RESID 87 (H): -2.273 0.030 0.963 1.211 0.269 -0.206 RESID 88 (L): 0.706 -0.446 1.048 0.434 1.576 0.172 RESID 89 (A): -3.554 0.635 0.779 -1.282 -0.378 0.587 RESID 90 (L): 2.471 0.152 0.072 0.416 -0.163 -0.102 RESID 91 (Q): -1.630 0.349 -1.134 -2.123 -2.088 -0.008 RESID 92 (G): 1.931 ----- 0.358 -0.861 ----- -0.569 RESID 93 (W): -7.419 ----- ----- 1.256 -1.249 0.183 RESID 94 (P): ----- 0.165 ----- -0.826 0.253 ----- RESID 95 (L): ----- -0.744 -2.824 -0.096 1.115 ----- RESID 96 (D): -5.555 0.239 0.058 -2.104 -0.293 -0.678 RESID 97 (D): 4.100 -0.402 ----- 2.736 -4.659 -0.362 RESID 98 (P): ----- 0.452 1.392 0.353 -0.609 ----- RESID 99 (R): -1.070 -0.599 0.088 -0.821 -0.115 -0.241 RESID 100 (D): 2.807 -0.323 0.936 1.513 -1.905 0.364 RESID 101 (G): 0.863 ----- ----- 0.544 ----- 0.283 RESID 102 (E): -3.111 0.182 ----- -0.376 0.080 -0.049 RESID 103 (E): -0.260 0.297 ----- -0.885 -0.377 0.050 RESID 104 (P): ----- -0.025 0.801 0.288 -0.016 ----- RESID 105 (D): -1.407 -0.057 1.203 0.362 -1.134 0.413 RESID 106 (G): 1.436 ----- 0.332 0.412 ----- -0.097 RESID 107 (E): 0.805 -0.215 1.173 1.288 0.009 0.449 RESID 108 (S): 0.029 -0.179 1.826 0.713 0.856 -0.147 RESID 109 (G): 2.271 ----- 0.459 0.213 ----- 0.502 RESID 110 (G): -1.222 ----- ----- -0.069 ----- -0.181 RESID 111 (P): ----- -0.069 -0.710 0.312 1.534 ----- DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 95 Average Difference: 0.183 +/- 2.384 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 112 Average Difference: 0.023 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 83 Average Difference: -0.175 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 109 Average Difference: -0.205 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 100 Average Difference: 0.143 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 95 Average Difference: -0.070 +/- 0.439 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.704 -0.274 RESID 2 (P): C 177.600 177.600 176.507 1.093 RESID 2 (P): CA 63.300 63.300 62.346 0.954 RESID 2 (P): CB 32.300 32.300 32.084 0.216 RESID 3 (G): N 110.000 110.000 112.153 -2.153 RESID 3 (G): C 174.200 174.200 173.777 0.423 RESID 3 (G): CA 45.400 45.400 44.641 0.759 RESID 3 (G): H 8.700 8.700 8.392 0.308 RESID 4 (S): N 115.400 115.400 116.650 -1.250 RESID 4 (S): HA 4.440 4.440 4.489 -0.049 RESID 4 (S): C 174.800 174.800 174.077 0.723 RESID 4 (S): CA 58.400 58.400 58.748 -0.348 RESID 4 (S): CB 63.800 63.800 63.791 0.009 RESID 4 (S): H 8.210 8.210 8.122 0.088 RESID 5 (M): N 122.200 122.200 126.100 -3.900 RESID 5 (M): HA 4.510 4.510 4.597 -0.087 RESID 5 (M): CA 55.600 55.600 55.840 -0.240 RESID 5 (M): CB 32.900 32.900 34.959 -2.059 RESID 5 (M): H 8.570 8.570 9.047 -0.477 RESID 6 (V): N 120.000 120.000 116.794 3.206 RESID 6 (V): HA 4.050 4.050 4.174 -0.124 RESID 6 (V): C 175.700 175.700 175.648 0.052 RESID 6 (V): CA 62.700 62.700 61.632 1.068 RESID 6 (V): CB 32.500 32.500 32.167 0.333 RESID 6 (V): H 8.150 8.150 7.689 0.461 RESID 7 (N): N 122.000 122.000 118.389 3.611 RESID 7 (N): HA 4.660 4.660 4.544 0.116 RESID 7 (N): C 175.200 175.200 176.842 -1.642 RESID 7 (N): CA 53.200 53.200 54.094 -0.894 RESID 7 (N): CB 38.900 38.900 39.629 -0.729 RESID 7 (N): H 8.010 8.010 8.298 -0.288 RESID 8 (A): N 126.500 126.500 125.244 1.256 RESID 8 (A): C 180.200 180.200 179.612 0.588 RESID 8 (A): CA 55.500 55.500 55.056 0.444 RESID 8 (A): CB 18.400 18.400 18.826 -0.426 RESID 8 (A): H 9.020 9.020 8.692 0.328 RESID 9 (F): N 121.300 121.300 119.480 1.820 RESID 9 (F): HA 4.290 4.290 4.068 0.222 RESID 9 (F): C 177.200 177.200 177.164 0.036 RESID 9 (F): CA 61.300 61.300 61.965 -0.665 RESID 9 (F): CB 39.200 39.200 38.947 0.253 RESID 9 (F): H 8.570 8.570 8.027 0.543 RESID 10 (L): N 117.200 117.200 119.363 -2.163 RESID 10 (L): HA 3.700 3.700 4.071 -0.371 RESID 10 (L): C 179.700 179.700 179.284 0.416 RESID 10 (L): CA 57.600 57.600 58.106 -0.506 RESID 10 (L): CB 40.700 40.700 40.596 0.104 RESID 10 (L): H 8.150 8.150 8.059 0.091 RESID 11 (A): N 121.500 121.500 121.292 0.208 RESID 11 (A): HA 4.020 4.020 3.897 0.123 RESID 11 (A): C 180.900 180.900 179.497 1.403 RESID 11 (A): CA 55.000 55.000 55.458 -0.458 RESID 11 (A): CB 18.000 18.000 18.001 -0.001 RESID 11 (A): H 8.460 8.460 8.562 -0.102 RESID 12 (K): N 120.700 120.700 118.822 1.878 RESID 12 (K): HA 4.050 4.050 3.997 0.053 RESID 12 (K): C 179.700 179.700 178.682 1.018 RESID 12 (K): CA 59.200 59.200 59.472 -0.272 RESID 12 (K): CB 31.600 31.600 32.350 -0.750 RESID 12 (K): H 7.820 7.820 7.525 0.295 RESID 13 (I): N 120.100 120.100 119.829 0.271 RESID 13 (I): HA 3.690 3.690 3.836 -0.146 RESID 13 (I): C 178.100 178.100 178.193 -0.093 RESID 13 (I): CA 63.000 63.000 64.125 -1.125 RESID 13 (I): CB 35.400 35.400 36.723 -1.323 RESID 13 (I): H 7.640 7.640 7.926 -0.286 RESID 14 (A): N 122.700 122.700 122.119 0.581 RESID 14 (A): HA 3.860 3.860 3.955 -0.095 RESID 14 (A): C 179.000 179.000 179.580 -0.580 RESID 14 (A): CA 56.000 56.000 55.458 0.542 RESID 14 (A): CB 18.000 18.000 18.058 -0.059 RESID 14 (A): H 8.680 8.680 8.392 0.288 RESID 15 (A): N 118.700 118.700 121.830 -3.130 RESID 15 (A): HA 4.090 4.090 4.057 0.033 RESID 15 (A): C 180.400 180.400 178.896 1.504 RESID 15 (A): CA 55.000 55.000 54.756 0.244 RESID 15 (A): CB 17.700 17.700 18.436 -0.736 RESID 15 (A): H 8.070 8.070 8.139 -0.069 RESID 16 (W): N 122.900 122.900 121.255 1.645 RESID 16 (W): HA 4.560 4.560 4.253 0.307 RESID 16 (W): C 178.400 178.400 177.993 0.407 RESID 16 (W): CA 59.600 59.600 61.284 -1.684 RESID 16 (W): CB 28.300 28.300 29.088 -0.788 RESID 16 (W): H 7.820 7.820 8.308 -0.488 RESID 17 (L): N 120.400 120.400 118.922 1.478 RESID 17 (L): HA 3.610 3.610 3.203 0.407 RESID 17 (L): C 179.000 179.000 178.767 0.233 RESID 17 (L): CA 57.900 57.900 57.601 0.299 RESID 17 (L): CB 42.000 42.000 41.617 0.383 RESID 17 (L): H 8.630 8.630 8.339 0.291 RESID 18 (N): N 116.200 116.200 117.383 -1.183 RESID 18 (N): HA 4.310 4.310 4.552 -0.242 RESID 18 (N): C 177.100 177.100 177.240 -0.140 RESID 18 (N): CA 55.600 55.600 55.836 -0.236 RESID 18 (N): CB 39.200 39.200 38.935 0.265 RESID 18 (N): H 8.350 8.350 8.286 0.064 RESID 19 (A): N 119.600 119.600 119.757 -0.157 RESID 19 (A): HA 4.090 4.090 4.214 -0.124 RESID 19 (A): C 180.100 180.100 178.655 1.445 RESID 19 (A): CA 54.200 54.200 53.836 0.364 RESID 19 (A): CB 17.600 17.600 18.590 -0.990 RESID 19 (A): H 7.920 7.920 8.149 -0.229 RESID 20 (G): N 103.500 103.500 105.992 -2.492 RESID 20 (G): C 173.800 173.800 174.037 -0.237 RESID 20 (G): CA 45.800 45.800 44.691 1.109 RESID 20 (G): H 7.700 7.700 7.392 0.308 RESID 21 (Y): N 119.900 119.900 118.931 0.969 RESID 21 (Y): HA 5.170 5.170 4.912 0.258 RESID 21 (Y): CA 56.400 56.400 54.720 1.680 RESID 21 (Y): CB 37.800 37.800 38.489 -0.689 RESID 21 (Y): H 7.980 7.980 7.764 0.216 RESID 22 (P): HA 4.500 4.500 4.281 0.219 RESID 22 (P): C 178.700 178.700 177.340 1.360 RESID 22 (P): CA 65.000 65.000 65.188 -0.188 RESID 22 (P): CB 32.000 32.000 32.201 -0.201 RESID 23 (E): N 116.300 116.300 117.796 -1.496 RESID 23 (E): HA 4.570 4.570 4.288 0.282 RESID 23 (E): C 176.300 176.300 176.285 0.015 RESID 23 (E): CA 54.600 54.600 55.967 -1.367 RESID 23 (E): CB 29.500 29.500 29.770 -0.271 RESID 23 (E): H 8.680 8.680 8.460 0.220 RESID 24 (G): N 108.100 108.100 106.998 1.102 RESID 24 (G): C 173.100 173.100 171.841 1.259 RESID 24 (G): CA 42.900 42.900 44.375 -1.475 RESID 24 (G): H 7.230 7.230 7.674 -0.444 RESID 25 (V): N 121.500 121.500 120.811 0.689 RESID 25 (V): HA 3.590 3.590 3.723 -0.133 RESID 25 (V): CA 59.300 59.300 58.877 0.423 RESID 25 (V): CB 32.100 32.100 31.600 0.500 RESID 25 (V): H 8.050 8.050 8.025 0.025 RESID 26 (P): HA 4.320 4.320 4.490 -0.170 RESID 26 (P): C 177.600 177.600 177.948 -0.348 RESID 26 (P): CA 62.900 62.900 62.580 0.320 RESID 26 (P): CB 33.100 33.100 32.996 0.104 RESID 27 (G): N 109.000 109.000 109.940 -0.940 RESID 27 (G): CA 49.100 49.100 47.943 1.157 RESID 27 (G): H 8.930 8.930 8.855 0.075 RESID 28 (P): HA 4.390 4.390 4.313 0.077 RESID 28 (P): C 175.800 175.800 178.191 -2.391 RESID 28 (P): CA 64.400 64.400 65.234 -0.834 RESID 28 (P): CB 31.900 31.900 31.418 0.482 RESID 29 (D): N 115.000 115.000 118.243 -3.243 RESID 29 (D): HA 4.490 4.490 4.773 -0.283 RESID 29 (D): C 177.000 177.000 177.997 -0.997 RESID 29 (D): CA 53.900 53.900 56.536 -2.636 RESID 29 (D): CB 40.700 40.700 41.099 -0.399 RESID 29 (D): H 7.760 7.760 8.359 -0.599 RESID 30 (R): N 119.900 119.900 121.579 -1.679 RESID 30 (R): HA 3.570 3.570 3.832 -0.262 RESID 30 (R): C 176.500 176.500 178.418 -1.918 RESID 30 (R): CA 61.900 61.900 60.052 1.848 RESID 30 (R): CB 30.500 30.500 30.215 0.285 RESID 30 (R): H 7.460 7.460 8.133 -0.673 RESID 31 (V): N 117.600 117.600 119.755 -2.155 RESID 31 (V): HA 3.820 3.820 3.884 -0.064 RESID 31 (V): CA 68.700 68.700 68.222 0.478 RESID 31 (V): CB 28.800 28.800 29.215 -0.415 RESID 31 (V): H 9.080 9.080 8.226 0.854 RESID 32 (P): C 177.000 177.000 178.590 -1.590 RESID 32 (P): CA 65.200 65.200 66.013 -0.813 RESID 32 (P): CB 30.800 30.800 31.346 -0.546 RESID 33 (L): N 115.200 115.200 120.855 -5.655 RESID 33 (L): HA 4.120 4.120 4.126 -0.006 RESID 33 (L): C 178.600 178.600 178.583 0.017 RESID 33 (L): CA 58.400 58.400 58.063 0.337 RESID 33 (L): CB 41.500 41.500 41.368 0.132 RESID 33 (L): H 8.010 8.010 8.178 -0.168 RESID 34 (L): N 120.400 120.400 118.877 1.523 RESID 34 (L): HA 3.930 3.930 4.112 -0.182 RESID 34 (L): CA 58.100 58.100 57.383 0.717 RESID 34 (L): CB 40.900 40.900 40.324 0.576 RESID 34 (L): H 8.220 8.220 8.406 -0.186 RESID 35 (A): N 123.100 123.100 123.872 -0.772 RESID 35 (A): HA 4.040 4.040 4.040 0.000 RESID 35 (A): C 179.500 179.500 179.656 -0.156 RESID 35 (A): CA 55.500 55.500 55.255 0.245 RESID 35 (A): CB 17.900 17.900 18.435 -0.535 RESID 35 (A): H 8.560 8.560 8.217 0.343 RESID 36 (L): N 117.600 117.600 119.825 -2.225 RESID 36 (L): HA 4.120 4.120 4.285 -0.165 RESID 36 (L): C 180.100 180.100 179.308 0.792 RESID 36 (L): CA 58.200 58.200 57.980 0.220 RESID 36 (L): CB 42.800 42.800 41.495 1.305 RESID 36 (L): H 7.850 7.850 8.149 -0.299 RESID 37 (L): N 116.700 116.700 120.074 -3.374 RESID 37 (L): HA 4.100 4.100 4.126 -0.026 RESID 37 (L): C 180.100 180.100 178.828 1.272 RESID 37 (L): CA 58.300 58.300 58.045 0.255 RESID 37 (L): CB 42.200 42.200 41.484 0.716 RESID 37 (L): H 8.730 8.730 8.391 0.339 RESID 38 (T): N 110.600 110.600 108.912 1.688 RESID 38 (T): HA 4.440 4.440 4.125 0.315 RESID 38 (T): C 175.100 175.100 176.684 -1.584 RESID 38 (T): CA 64.200 64.200 64.259 -0.059 RESID 38 (T): CB 70.000 70.000 68.815 1.185 RESID 38 (T): H 8.660 8.660 8.430 0.230 RESID 39 (R): N 118.000 118.000 121.829 -3.829 RESID 39 (R): HA 4.280 4.280 4.127 0.153 RESID 39 (R): C 177.300 177.300 177.460 -0.160 RESID 39 (R): CA 58.300 58.300 58.322 -0.022 RESID 39 (R): CB 30.200 30.200 30.084 0.116 RESID 39 (R): H 7.180 7.180 7.733 -0.553 RESID 40 (R): N 114.400 114.400 119.607 -5.207 RESID 40 (R): C 174.800 174.800 174.369 0.431 RESID 40 (R): CA 55.300 55.300 55.350 -0.050 RESID 40 (R): CB 34.600 34.600 30.483 4.117 RESID 40 (R): H 7.520 7.520 7.837 -0.317 RESID 41 (L): N 119.400 119.400 121.597 -2.197 RESID 41 (L): C 177.100 177.100 175.876 1.224 RESID 41 (L): CA 53.700 53.700 54.469 -0.769 RESID 41 (L): CB 44.400 44.400 46.297 -1.897 RESID 41 (L): H 8.380 8.380 7.981 0.399 RESID 42 (T): N 112.000 112.000 114.947 -2.947 RESID 42 (T): HA 4.440 4.440 4.557 -0.117 RESID 42 (T): C 175.800 175.800 175.347 0.453 RESID 42 (T): CA 60.500 60.500 60.471 0.028 RESID 42 (T): CB 70.800 70.800 70.479 0.321 RESID 42 (T): H 9.330 9.330 8.925 0.405 RESID 43 (N): N 119.900 119.900 119.715 0.185 RESID 43 (N): HA 4.250 4.250 4.353 -0.103 RESID 43 (N): C 177.900 177.900 177.284 0.616 RESID 43 (N): CA 56.700 56.700 57.072 -0.372 RESID 43 (N): CB 37.200 37.200 38.204 -1.004 RESID 43 (N): H 9.140 9.140 8.713 0.427 RESID 44 (D): N 118.000 118.000 119.843 -1.843 RESID 44 (D): HA 4.400 4.400 4.360 0.040 RESID 44 (D): C 179.600 179.600 178.139 1.461 RESID 44 (D): CB 40.300 40.300 40.692 -0.392 RESID 44 (D): H 8.360 8.360 8.648 -0.288 RESID 45 (E): N 122.600 122.600 120.065 2.535 RESID 45 (E): HA 3.970 3.970 4.049 -0.079 RESID 45 (E): CA 59.400 59.400 59.055 0.345 RESID 45 (E): CB 30.300 30.300 29.760 0.540 RESID 45 (E): H 7.850 7.850 7.725 0.125 RESID 46 (I): N 118.900 118.900 120.681 -1.781 RESID 46 (I): HA 3.430 3.430 3.758 -0.328 RESID 46 (I): CA 66.000 66.000 64.247 1.753 RESID 46 (I): CB 37.700 37.700 37.754 -0.054 RESID 46 (I): H 8.290 8.290 8.217 0.073 RESID 47 (K): N 118.900 118.900 119.459 -0.559 RESID 47 (K): HA 3.870 3.870 3.959 -0.089 RESID 47 (K): C 178.400 178.400 178.905 -0.505 RESID 47 (K): CA 60.300 60.300 59.761 0.539 RESID 47 (K): CB 32.600 32.600 32.245 0.354 RESID 47 (K): H 8.290 8.290 8.176 0.114 RESID 48 (A): N 121.100 121.100 122.948 -1.848 RESID 48 (A): HA 4.170 4.170 4.009 0.161 RESID 48 (A): CA 55.100 55.100 55.187 -0.087 RESID 48 (A): CB 18.000 18.000 18.116 -0.117 RESID 48 (A): H 7.710 7.710 8.201 -0.491 RESID 49 (I): N 119.900 119.900 118.070 1.830 RESID 49 (I): HA 3.650 3.650 3.739 -0.089 RESID 49 (I): C 177.300 177.300 178.009 -0.709 RESID 49 (I): CA 65.000 65.000 63.496 1.504 RESID 49 (I): CB 38.100 38.100 36.422 1.678 RESID 49 (I): H 8.130 8.130 8.317 -0.187 RESID 50 (A): N 122.000 122.000 123.285 -1.285 RESID 50 (A): HA 3.860 3.860 3.900 -0.040 RESID 50 (A): C 179.800 179.800 179.595 0.205 RESID 50 (A): CA 55.700 55.700 55.343 0.358 RESID 50 (A): CB 17.900 17.900 18.212 -0.312 RESID 50 (A): H 8.730 8.730 7.820 0.910 RESID 51 (E): N 116.900 116.900 118.395 -1.495 RESID 51 (E): HA 4.020 4.020 3.985 0.035 RESID 51 (E): CA 59.400 59.400 59.499 -0.099 RESID 51 (E): CB 29.500 29.500 29.171 0.329 RESID 51 (E): H 8.220 8.220 8.269 -0.049 RESID 52 (D): N 120.300 120.300 119.240 1.060 RESID 52 (D): HA 4.390 4.390 4.487 -0.097 RESID 52 (D): C 178.900 178.900 179.026 -0.126 RESID 52 (D): CA 57.500 57.500 56.717 0.783 RESID 52 (D): CB 42.500 42.500 41.048 1.452 RESID 52 (D): H 7.700 7.700 7.931 -0.231 RESID 53 (L): N 118.300 118.300 121.078 -2.778 RESID 53 (L): HA 3.730 3.730 4.007 -0.277 RESID 53 (L): C 179.000 179.000 178.666 0.334 RESID 53 (L): CA 57.500 57.500 57.417 0.083 RESID 53 (L): CB 41.100 41.100 41.880 -0.780 RESID 53 (L): H 8.290 8.290 7.891 0.399 RESID 54 (E): N 118.700 118.700 118.104 0.596 RESID 54 (E): HA 4.220 4.220 3.869 0.351 RESID 54 (E): C 178.200 178.200 177.113 1.087 RESID 54 (E): CA 58.700 58.700 58.183 0.517 RESID 54 (E): CB 29.900 29.900 29.009 0.891 RESID 54 (E): H 8.070 8.070 8.321 -0.251 RESID 55 (K): N 117.700 117.700 115.807 1.893 RESID 55 (K): HA 4.150 4.150 4.024 0.126 RESID 55 (K): CA 58.300 58.300 58.313 -0.013 RESID 55 (K): CB 32.700 32.700 32.467 0.233 RESID 55 (K): H 7.750 7.750 7.343 0.407 RESID 56 (R): N 117.100 117.100 116.606 0.494 RESID 56 (R): HA 4.270 4.270 4.308 -0.038 RESID 56 (R): CA 56.800 56.800 56.983 -0.183 RESID 56 (R): CB 31.000 31.000 31.765 -0.765 RESID 56 (R): H 8.270 8.270 7.602 0.668 RESID 57 (A): HA 4.360 4.360 4.527 -0.167 RESID 57 (A): CA 52.100 52.100 52.125 -0.025 RESID 57 (A): CB 19.200 19.200 20.525 -1.325 RESID 58 (H): HA 4.510 4.510 4.621 -0.111 RESID 58 (H): CA 56.200 56.200 55.382 0.818 RESID 58 (H): CB 27.300 27.300 28.433 -1.133 RESID 59 (F): N 120.400 120.400 124.151 -3.751 RESID 59 (F): C 175.500 175.500 175.790 -0.290 RESID 59 (F): CA 57.200 57.200 56.388 0.812 RESID 59 (F): CB 39.300 39.300 38.255 1.045 RESID 59 (F): H 7.710 7.710 8.229 -0.519 RESID 60 (D): N 120.800 120.800 124.622 -3.822 RESID 60 (D): HA 4.490 4.490 4.440 0.050 RESID 60 (D): CA 54.300 54.300 56.344 -2.044 RESID 60 (D): CB 41.100 41.100 40.297 0.803 RESID 60 (D): H 8.180 8.180 8.158 0.022 RESID 61 (H): N 118.300 118.300 118.432 -0.132 RESID 61 (H): HA 4.390 4.390 4.448 -0.058 RESID 61 (H): CA 56.700 56.700 57.412 -0.712 RESID 61 (H): CB 28.800 28.800 29.817 -1.017 RESID 61 (H): H 8.550 8.550 7.877 0.673 RESID 62 (I): HA 4.010 4.010 4.472 -0.462 RESID 62 (I): C 173.800 173.800 174.337 -0.537 RESID 62 (I): CA 66.500 66.500 59.625 6.875 RESID 62 (I): CB 40.100 40.100 38.065 2.035 RESID 63 (D): N 125.100 125.100 122.090 3.010 RESID 63 (D): HA 4.600 4.600 4.377 0.223 RESID 63 (D): CA 52.800 52.800 55.377 -2.577 RESID 63 (D): CB 40.500 40.500 41.987 -1.488 RESID 63 (D): H 8.360 8.360 7.649 0.711 RESID 64 (I): HA 3.670 3.670 3.881 -0.211 RESID 64 (I): C 177.000 177.000 176.796 0.204 RESID 64 (I): CA 62.100 62.100 63.215 -1.115 RESID 64 (I): CB 36.600 36.600 38.223 -1.623 RESID 65 (G): N 107.600 107.600 107.215 0.385 RESID 65 (G): C 177.000 177.000 175.750 1.250 RESID 65 (G): CA 47.300 47.300 46.801 0.499 RESID 65 (G): H 8.440 8.440 7.753 0.687 RESID 66 (V): N 121.800 121.800 123.025 -1.225 RESID 66 (V): HA 3.760 3.760 3.771 -0.011 RESID 66 (V): C 178.500 178.500 177.493 1.007 RESID 66 (V): CA 65.600 65.600 64.611 0.989 RESID 66 (V): CB 32.000 32.000 32.112 -0.112 RESID 66 (V): H 7.550 7.550 8.140 -0.590 RESID 67 (L): N 120.900 120.900 119.439 1.461 RESID 67 (L): HA 4.070 4.070 4.009 0.061 RESID 67 (L): C 179.000 179.000 179.114 -0.114 RESID 67 (L): CA 57.600 57.600 57.725 -0.125 RESID 67 (L): CB 42.300 42.300 40.376 1.924 RESID 67 (L): H 7.650 7.650 7.452 0.198 RESID 68 (I): N 118.900 118.900 117.663 1.237 RESID 68 (I): HA 3.710 3.710 3.771 -0.061 RESID 68 (I): C 179.500 179.500 178.537 0.963 RESID 68 (I): CA 65.200 65.200 64.922 0.278 RESID 68 (I): CB 37.500 37.500 37.526 -0.026 RESID 68 (I): H 8.580 8.580 7.569 1.011 RESID 69 (T): N 118.100 118.100 114.309 3.791 RESID 69 (T): HA 3.940 3.940 4.041 -0.101 RESID 69 (T): C 176.200 176.200 175.944 0.256 RESID 69 (T): CA 66.600 66.600 65.485 1.115 RESID 69 (T): CB 68.500 68.500 68.518 -0.018 RESID 69 (T): H 7.840 7.840 7.702 0.138 RESID 70 (Q): N 121.600 121.600 120.140 1.460 RESID 70 (Q): HA 4.110 4.110 4.153 -0.043 RESID 70 (Q): C 178.100 178.100 178.082 0.018 RESID 70 (Q): CA 59.100 59.100 58.472 0.628 RESID 70 (Q): CB 28.300 28.300 28.912 -0.612 RESID 70 (Q): H 8.100 8.100 7.565 0.535 RESID 71 (M): N 118.700 118.700 117.528 1.172 RESID 71 (M): HA 4.010 4.010 4.354 -0.344 RESID 71 (M): C 176.300 176.300 178.126 -1.826 RESID 71 (M): CA 58.100 58.100 58.935 -0.835 RESID 71 (M): CB 33.600 33.600 32.681 0.919 RESID 71 (M): H 8.350 8.350 8.451 -0.101 RESID 72 (T): N 111.600 111.600 111.132 0.468 RESID 72 (T): HA 3.940 3.940 4.174 -0.234 RESID 72 (T): C 175.800 175.800 175.362 0.438 RESID 72 (T): CA 65.300 65.300 64.557 0.743 RESID 72 (T): CB 69.100 69.100 69.440 -0.340 RESID 72 (T): H 7.840 7.840 7.581 0.259 RESID 73 (D): N 121.100 121.100 120.210 0.890 RESID 73 (D): HA 4.530 4.530 4.704 -0.174 RESID 73 (D): C 176.600 176.600 175.674 0.926 RESID 73 (D): CA 56.200 56.200 55.101 1.099 RESID 73 (D): CB 41.400 41.400 42.831 -1.431 RESID 73 (D): H 7.840 7.840 7.781 0.059 RESID 74 (E): N 121.100 121.100 119.539 1.561 RESID 74 (E): HA 4.340 4.340 4.607 -0.267 RESID 74 (E): C 173.800 173.800 175.157 -1.357 RESID 74 (E): CA 55.500 55.500 55.598 -0.098 RESID 74 (E): CB 30.600 30.600 31.287 -0.687 RESID 74 (E): H 7.980 7.980 8.427 -0.447 RESID 75 (M): N 125.800 125.800 125.945 -0.145 RESID 75 (M): HA 4.710 4.710 4.859 -0.149 RESID 75 (M): CA 53.800 53.800 54.388 -0.588 RESID 75 (M): CB 31.700 31.700 31.778 -0.078 RESID 75 (M): H 8.380 8.380 8.555 -0.175 RESID 76 (P): HA 4.510 4.510 4.452 0.058 RESID 76 (P): C 175.700 175.700 176.507 -0.807 RESID 76 (P): CA 62.000 62.000 63.389 -1.389 RESID 76 (P): CB 31.800 31.800 32.311 -0.511 RESID 77 (R): N 119.700 119.700 117.467 2.233 RESID 77 (R): HA 4.270 4.270 4.669 -0.399 RESID 77 (R): CA 55.800 55.800 54.975 0.825 RESID 77 (R): CB 30.700 30.700 33.348 -2.648 RESID 77 (R): H 8.940 8.940 7.729 1.211 RESID 78 (E): N 124.700 124.700 123.645 1.055 RESID 78 (E): HA 3.960 3.960 3.940 0.020 RESID 78 (E): C 179.000 179.000 178.326 0.674 RESID 78 (E): CA 59.800 59.800 59.473 0.327 RESID 78 (E): CB 29.000 29.000 29.790 -0.790 RESID 78 (E): H 9.170 9.170 8.802 0.368 RESID 79 (E): N 116.800 116.800 120.492 -3.692 RESID 79 (E): HA 4.120 4.120 4.108 0.012 RESID 79 (E): C 179.100 179.100 178.453 0.647 RESID 79 (E): CA 59.700 59.700 59.572 0.129 RESID 79 (E): CB 29.000 29.000 29.073 -0.073 RESID 79 (E): H 9.660 9.660 8.615 1.045 RESID 80 (D): N 120.000 120.000 117.653 2.347 RESID 80 (D): HA 4.690 4.690 4.446 0.244 RESID 80 (D): C 177.300 177.300 178.622 -1.322 RESID 80 (D): CA 57.400 57.400 57.861 -0.461 RESID 80 (D): CB 41.600 41.600 40.430 1.170 RESID 80 (D): H 7.310 7.310 8.336 -1.026 RESID 81 (I): N 120.100 120.100 120.379 -0.279 RESID 81 (I): HA 3.490 3.490 3.729 -0.239 RESID 81 (I): CA 66.300 66.300 65.594 0.706 RESID 81 (I): CB 38.300 38.300 38.090 0.210 RESID 81 (I): H 7.610 7.610 8.080 -0.470 RESID 82 (E): N 118.100 118.100 120.054 -1.954 RESID 82 (E): HA 4.280 4.280 4.076 0.204 RESID 82 (E): C 177.800 177.800 178.635 -0.835 RESID 82 (E): CA 58.000 58.000 59.416 -1.416 RESID 82 (E): CB 28.800 28.800 28.925 -0.125 RESID 82 (E): H 8.550 8.550 8.434 0.116 RESID 83 (R): N 119.900 119.900 120.540 -0.640 RESID 83 (R): HA 4.030 4.030 4.086 -0.056 RESID 83 (R): C 179.400 179.400 178.300 1.100 RESID 83 (R): CA 59.900 59.900 59.149 0.751 RESID 83 (R): CB 29.600 29.600 29.906 -0.306 RESID 83 (R): H 7.590 7.590 8.239 -0.649 RESID 84 (V): N 120.400 120.400 119.915 0.485 RESID 84 (V): HA 3.750 3.750 3.898 -0.148 RESID 84 (V): C 177.400 177.400 177.392 0.008 RESID 84 (V): CA 66.900 66.900 66.040 0.861 RESID 84 (V): CB 31.900 31.900 32.062 -0.162 RESID 84 (V): H 7.550 7.550 8.477 -0.927 RESID 85 (R): N 121.600 121.600 119.881 1.719 RESID 85 (R): HA 4.010 4.010 4.274 -0.264 RESID 85 (R): C 178.100 178.100 178.912 -0.812 RESID 85 (R): CA 60.900 60.900 59.925 0.976 RESID 85 (R): CB 30.200 30.200 29.879 0.321 RESID 85 (R): H 9.090 9.090 8.429 0.661 RESID 86 (R): N 115.600 115.600 118.463 -2.863 RESID 86 (R): HA 3.880 3.880 4.086 -0.206 RESID 86 (R): C 179.000 179.000 178.685 0.315 RESID 86 (R): CA 59.400 59.400 58.989 0.411 RESID 86 (R): CB 30.400 30.400 29.621 0.779 RESID 86 (R): H 8.660 8.660 8.452 0.208 RESID 87 (H): N 118.000 118.000 120.530 -2.530 RESID 87 (H): HA 4.360 4.360 4.407 -0.047 RESID 87 (H): C 178.400 178.400 177.769 0.631 RESID 87 (H): CA 59.600 59.600 59.477 0.123 RESID 87 (H): CB 30.700 30.700 30.092 0.608 RESID 87 (H): H 7.640 7.640 7.801 -0.161 RESID 88 (L): N 119.600 119.600 119.271 0.329 RESID 88 (L): HA 3.580 3.580 4.151 -0.571 RESID 88 (L): C 180.000 180.000 178.921 1.079 RESID 88 (L): CA 57.200 57.200 57.115 0.085 RESID 88 (L): CB 42.600 42.600 41.165 1.435 RESID 88 (L): H 8.650 8.650 8.777 -0.127 RESID 89 (A): N 118.500 118.500 122.650 -4.150 RESID 89 (A): HA 5.360 5.360 4.628 0.732 RESID 89 (A): C 180.400 180.400 179.917 0.483 RESID 89 (A): CA 53.600 53.600 54.736 -1.136 RESID 89 (A): CB 18.100 18.100 18.358 -0.258 RESID 89 (A): H 8.870 8.870 8.230 0.640 RESID 90 (L): N 119.400 119.400 117.547 1.853 RESID 90 (L): HA 4.210 4.210 3.941 0.269 RESID 90 (L): C 179.100 179.100 179.197 -0.097 RESID 90 (L): CA 57.500 57.500 57.097 0.403 RESID 90 (L): CB 41.700 41.700 41.621 0.079 RESID 90 (L): H 7.390 7.390 7.513 -0.123 RESID 91 (Q): N 114.500 114.500 116.357 -1.857 RESID 91 (Q): HA 4.700 4.700 4.231 0.469 RESID 91 (Q): C 175.800 175.800 177.186 -1.386 RESID 91 (Q): CA 54.500 54.500 56.961 -2.461 RESID 91 (Q): CB 28.100 28.100 29.992 -1.892 RESID 91 (Q): H 7.810 7.810 7.750 0.060 RESID 92 (G): N 107.900 107.900 104.631 3.269 RESID 92 (G): C 172.100 172.100 171.765 0.335 RESID 92 (G): CA 44.000 44.000 45.041 -1.040 RESID 92 (G): H 7.710 7.710 8.152 -0.442 RESID 93 (W): N 114.200 114.200 122.906 -8.706 RESID 93 (W): CA 56.000 56.000 54.730 1.270 RESID 93 (W): CB 29.200 29.200 31.262 -2.062 RESID 93 (W): H 8.450 8.450 8.389 0.061 RESID 94 (P): HA 4.460 4.460 4.084 0.376 RESID 94 (P): CA 62.800 62.800 63.859 -1.059 RESID 94 (P): CB 31.600 31.600 31.141 0.459 RESID 95 (L): HA 3.500 3.500 4.233 -0.733 RESID 95 (L): C 175.000 175.000 177.714 -2.714 RESID 95 (L): CA 56.100 56.100 55.316 0.784 RESID 95 (L): CB 42.100 42.100 40.618 1.482 RESID 96 (D): N 114.000 114.000 120.055 -6.055 RESID 96 (D): HA 4.950 4.950 4.629 0.321 RESID 96 (D): C 175.800 175.800 176.271 -0.471 RESID 96 (D): CA 54.000 54.000 56.594 -2.594 RESID 96 (D): CB 41.900 41.900 41.816 0.084 RESID 96 (D): H 7.230 7.230 7.522 -0.292 RESID 97 (D): N 123.200 123.200 117.295 5.905 RESID 97 (D): HA 4.610 4.610 4.990 -0.380 RESID 97 (D): CA 53.500 53.500 52.072 1.428 RESID 97 (D): CB 38.700 38.700 43.308 -4.608 RESID 97 (D): H 7.420 7.420 7.704 -0.284 RESID 98 (P): HA 4.290 4.290 4.988 -0.698 RESID 98 (P): C 177.500 177.500 176.788 0.712 RESID 98 (P): CA 62.700 62.700 62.313 0.387 RESID 98 (P): CB 31.900 31.900 33.875 -1.975 RESID 99 (R): N 121.300 121.300 119.366 1.934 RESID 99 (R): HA 3.710 3.710 4.126 -0.416 RESID 99 (R): C 176.500 176.500 176.210 0.290 RESID 99 (R): CA 56.100 56.100 57.678 -1.579 RESID 99 (R): CB 30.500 30.500 30.166 0.334 RESID 99 (R): H 8.390 8.390 8.062 0.328 RESID 100 (D): N 119.600 119.600 116.948 2.652 RESID 100 (D): HA 4.500 4.500 4.646 -0.146 RESID 100 (D): C 177.000 177.000 175.692 1.308 RESID 100 (D): CA 54.700 54.700 52.877 1.823 RESID 100 (D): CB 40.900 40.900 42.921 -2.021 RESID 100 (D): H 8.260 8.260 7.674 0.586 RESID 101 (G): N 109.300 109.300 109.520 -0.220 RESID 101 (G): CA 45.400 45.400 44.880 0.520 RESID 101 (G): H 8.450 8.450 8.238 0.212 RESID 102 (E): N 119.800 119.800 121.958 -2.158 RESID 102 (E): HA 4.310 4.310 4.132 0.178 RESID 102 (E): CA 56.000 56.000 57.591 -1.591 RESID 102 (E): CB 30.500 30.500 29.988 0.512 RESID 102 (E): H 8.140 8.140 8.020 0.120 RESID 103 (E): N 123.000 123.000 125.275 -2.275 RESID 103 (E): HA 4.560 4.560 4.527 0.033 RESID 103 (E): CA 54.300 54.300 53.480 0.820 RESID 103 (E): CB 29.600 29.600 31.646 -2.046 RESID 103 (E): H 8.580 8.580 8.213 0.367 RESID 104 (P): HA 4.480 4.480 4.548 -0.068 RESID 104 (P): C 176.800 176.800 175.753 1.047 RESID 104 (P): CA 63.400 63.400 62.953 0.447 RESID 104 (P): CB 32.100 32.100 32.133 -0.033 RESID 105 (D): N 120.400 120.400 121.447 -1.047 RESID 105 (D): HA 4.580 4.580 4.619 -0.039 RESID 105 (D): C 177.100 177.100 177.027 0.073 RESID 105 (D): CA 54.300 54.300 54.805 -0.505 RESID 105 (D): CB 41.400 41.400 41.110 0.290 RESID 105 (D): H 8.500 8.500 8.440 0.060 RESID 106 (G): N 109.300 109.300 110.740 -1.440 RESID 106 (G): C 174.600 174.600 174.293 0.307 RESID 106 (G): CA 45.400 45.400 45.138 0.262 RESID 106 (G): H 8.360 8.360 8.729 -0.369 RESID 107 (E): N 120.400 120.400 122.177 -1.777 RESID 107 (E): HA 4.340 4.340 4.302 0.038 RESID 107 (E): C 177.100 177.100 176.016 1.084 RESID 107 (E): CA 56.500 56.500 54.840 1.660 RESID 107 (E): CB 30.200 30.200 29.273 0.927 RESID 107 (E): H 8.410 8.410 8.011 0.399 RESID 108 (S): N 116.600 116.600 114.916 1.684 RESID 108 (S): HA 4.450 4.450 4.467 -0.017 RESID 108 (S): C 175.300 175.300 175.526 -0.226 RESID 108 (S): CA 58.700 58.700 57.829 0.871 RESID 108 (S): CB 63.800 63.800 62.671 1.129 RESID 108 (S): H 8.460 8.460 7.780 0.680 RESID 109 (G): N 110.800 110.800 112.377 -1.577 RESID 109 (G): C 174.500 174.500 174.122 0.378 RESID 109 (G): CA 45.300 45.300 44.484 0.816 RESID 109 (G): H 8.500 8.500 8.142 0.358 RESID 110 (G): N 108.800 108.800 108.636 0.164 RESID 110 (G): CA 44.400 44.400 45.068 -0.668 RESID 110 (G): H 8.140 8.140 8.151 -0.011 RESID 111 (P): HA 4.610 4.610 4.542 0.068 RESID 111 (P): C 176.000 176.000 176.625 -0.625 RESID 111 (P): CA 62.600 62.600 62.559 0.041 RESID 111 (P): CB 34.600 34.600 32.210 2.390 N HA C CA CB H RESID 3 (G): -2.153 ----- 0.423 0.759 ----- 0.308 RESID 4 (S): -1.250 -0.049 0.723 -0.348 0.009 0.088 RESID 5 (M): -3.900 -0.087 ----- -0.240 -2.059 -0.477 RESID 6 (V): 3.206 -0.124 0.052 1.068 0.333 0.461 RESID 7 (N): 3.611 0.116 -1.642 -0.894 -0.729 -0.288 RESID 8 (A): 1.256 ----- 0.588 0.444 -0.426 0.328 RESID 9 (F): 1.820 0.222 0.036 -0.665 0.253 0.543 RESID 10 (L): -2.163 -0.371 0.416 -0.506 0.104 0.091 RESID 11 (A): 0.208 0.123 1.403 -0.458 -0.001 -0.102 RESID 12 (K): 1.878 0.053 1.018 -0.272 -0.750 0.295 RESID 13 (I): 0.271 -0.146 -0.093 -1.125 -1.323 -0.286 RESID 14 (A): 0.581 -0.095 -0.580 0.542 -0.059 0.288 RESID 15 (A): -3.130 0.033 1.504 0.244 -0.736 -0.069 RESID 16 (W): 1.645 0.307 0.407 -1.684 -0.788 -0.488 RESID 17 (L): 1.478 0.407 0.233 0.299 0.383 0.291 RESID 18 (N): -1.183 -0.242 -0.140 -0.236 0.265 0.064 RESID 19 (A): -0.157 -0.124 1.445 0.364 -0.990 -0.229 RESID 20 (G): -2.492 ----- -0.237 1.109 ----- 0.308 RESID 21 (Y): 0.969 0.258 ----- 1.680 -0.689 0.216 RESID 22 (P): ----- 0.219 1.360 -0.188 -0.201 ----- RESID 23 (E): -1.496 0.282 0.015 -1.367 -0.271 0.220 RESID 24 (G): 1.102 ----- 1.259 -1.475 ----- -0.444 RESID 25 (V): 0.689 -0.133 ----- 0.423 0.500 0.025 RESID 26 (P): ----- -0.170 -0.348 0.320 0.104 ----- RESID 27 (G): -0.940 ----- ----- 1.157 ----- 0.075 RESID 28 (P): ----- 0.077 -2.391 -0.834 0.482 ----- RESID 29 (D): -3.243 -0.283 -0.997 -2.636 -0.399 -0.599 RESID 30 (R): -1.679 -0.262 -1.918 1.848 0.285 -0.673 RESID 31 (V): -2.155 -0.064 ----- 0.478 -0.415 0.854 RESID 32 (P): ----- ----- -1.590 -0.813 -0.546 ----- RESID 33 (L): -5.655 -0.006 0.017 0.337 0.132 -0.168 RESID 34 (L): 1.523 -0.182 ----- 0.717 0.576 -0.186 RESID 35 (A): -0.772 0.000 -0.156 0.245 -0.535 0.343 RESID 36 (L): -2.225 -0.165 0.792 0.220 1.305 -0.299 RESID 37 (L): -3.374 -0.026 1.272 0.255 0.716 0.339 RESID 38 (T): 1.688 0.315 -1.584 -0.059 1.185 0.230 RESID 39 (R): -3.829 0.153 -0.160 -0.022 0.116 -0.553 RESID 40 (R): -5.207 ----- 0.431 -0.050 4.117 -0.317 RESID 41 (L): -2.197 ----- 1.224 -0.769 -1.897 0.399 RESID 42 (T): -2.947 -0.117 0.453 0.028 0.321 0.405 RESID 43 (N): 0.185 -0.103 0.616 -0.372 -1.004 0.427 RESID 44 (D): -1.843 0.040 1.461 ----- -0.392 -0.288 RESID 45 (E): 2.535 -0.079 ----- 0.345 0.540 0.125 RESID 46 (I): -1.781 -0.328 ----- 1.753 -0.054 0.073 RESID 47 (K): -0.559 -0.089 -0.505 0.539 0.354 0.114 RESID 48 (A): -1.848 0.161 ----- -0.087 -0.117 -0.491 RESID 49 (I): 1.830 -0.089 -0.709 1.504 1.678 -0.187 RESID 50 (A): -1.285 -0.040 0.205 0.358 -0.312 0.910 RESID 51 (E): -1.495 0.035 ----- -0.099 0.329 -0.049 RESID 52 (D): 1.060 -0.097 -0.126 0.783 1.452 -0.231 RESID 53 (L): -2.778 -0.277 0.334 0.083 -0.780 0.399 RESID 54 (E): 0.596 0.351 1.087 0.517 0.891 -0.251 RESID 55 (K): 1.893 0.126 ----- -0.013 0.233 0.407 RESID 56 (R): 0.494 -0.038 ----- -0.183 -0.765 0.668 RESID 57 (A): ----- -0.167 ----- -0.025 -1.325 ----- RESID 58 (H): ----- -0.111 ----- 0.818 -1.133 ----- RESID 59 (F): -3.751 ----- -0.290 0.812 1.045 -0.519 RESID 60 (D): -3.822 0.050 ----- -2.044 0.803 0.022 RESID 61 (H): -0.132 -0.058 ----- -0.712 -1.017 0.673 RESID 62 (I): ----- -0.462 -0.537 6.875 2.035 ----- RESID 63 (D): 3.010 0.223 ----- -2.577 -1.488 0.711 RESID 64 (I): ----- -0.211 0.204 -1.115 -1.623 ----- RESID 65 (G): 0.385 ----- 1.250 0.499 ----- 0.687 RESID 66 (V): -1.225 -0.011 1.007 0.989 -0.112 -0.590 RESID 67 (L): 1.461 0.061 -0.114 -0.125 1.924 0.198 RESID 68 (I): 1.237 -0.061 0.963 0.278 -0.026 1.011 RESID 69 (T): 3.791 -0.101 0.256 1.115 -0.018 0.138 RESID 70 (Q): 1.460 -0.043 0.018 0.628 -0.612 0.535 RESID 71 (M): 1.172 -0.344 -1.826 -0.835 0.919 -0.101 RESID 72 (T): 0.468 -0.234 0.438 0.743 -0.340 0.259 RESID 73 (D): 0.890 -0.174 0.926 1.099 -1.431 0.059 RESID 74 (E): 1.561 -0.267 -1.357 -0.098 -0.687 -0.447 RESID 75 (M): -0.145 -0.149 ----- -0.588 -0.078 -0.175 RESID 76 (P): ----- 0.058 -0.807 -1.389 -0.511 ----- RESID 77 (R): 2.233 -0.399 ----- 0.825 -2.648 1.211 RESID 78 (E): 1.055 0.020 0.674 0.327 -0.790 0.368 RESID 79 (E): -3.692 0.012 0.647 0.129 -0.073 1.045 RESID 80 (D): 2.347 0.244 -1.322 -0.461 1.170 -1.026 RESID 81 (I): -0.279 -0.239 ----- 0.706 0.210 -0.470 RESID 82 (E): -1.954 0.204 -0.835 -1.416 -0.125 0.116 RESID 83 (R): -0.640 -0.056 1.100 0.751 -0.306 -0.649 RESID 84 (V): 0.485 -0.148 0.008 0.861 -0.162 -0.927 RESID 85 (R): 1.719 -0.264 -0.812 0.976 0.321 0.661 RESID 86 (R): -2.863 -0.206 0.315 0.411 0.779 0.208 RESID 87 (H): -2.530 -0.047 0.631 0.123 0.608 -0.161 RESID 88 (L): 0.329 -0.571 1.079 0.085 1.435 -0.127 RESID 89 (A): -4.150 0.732 0.483 -1.136 -0.258 0.640 RESID 90 (L): 1.853 0.269 -0.097 0.403 0.079 -0.123 RESID 91 (Q): -1.857 0.469 -1.386 -2.461 -1.892 0.060 RESID 92 (G): 3.269 ----- 0.335 -1.040 ----- -0.442 RESID 93 (W): -8.706 ----- ----- 1.270 -2.062 0.061 RESID 94 (P): ----- 0.376 ----- -1.059 0.459 ----- RESID 95 (L): ----- -0.733 -2.714 0.784 1.482 ----- RESID 96 (D): -6.055 0.321 -0.471 -2.594 0.084 -0.292 RESID 97 (D): 5.905 -0.380 ----- 1.428 -4.608 -0.284 RESID 98 (P): ----- -0.698 0.712 0.387 -1.975 ----- RESID 99 (R): 1.934 -0.416 0.290 -1.579 0.334 0.328 RESID 100 (D): 2.652 -0.146 1.308 1.823 -2.021 0.586 RESID 101 (G): -0.220 ----- ----- 0.520 ----- 0.212 RESID 102 (E): -2.158 0.178 ----- -1.591 0.512 0.120 RESID 103 (E): -2.275 0.033 ----- 0.820 -2.046 0.367 RESID 104 (P): ----- -0.068 1.047 0.447 -0.033 ----- RESID 105 (D): -1.047 -0.039 0.073 -0.505 0.290 0.060 RESID 106 (G): -1.440 ----- 0.307 0.262 ----- -0.369 RESID 107 (E): -1.777 0.038 1.084 1.660 0.927 0.399 RESID 108 (S): 1.684 -0.017 -0.226 0.871 1.129 0.680 RESID 109 (G): -1.577 ----- 0.378 0.816 ----- 0.358 RESID 110 (G): 0.164 ----- ----- -0.668 ----- -0.011 RESID 111 (P): ----- 0.068 -0.625 0.041 2.390 ----- DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 95 Average Difference: 0.468 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 112 Average Difference: 0.029 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 83 Average Difference: -0.106 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 109 Average Difference: -0.097 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 100 Average Difference: 0.098 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 95 Average Difference: -0.081 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.345 0.085 RESID 2 (P): C 177.600 177.600 175.935 1.665 RESID 2 (P): CA 63.300 63.300 63.433 -0.133 RESID 2 (P): CB 32.300 32.300 30.103 2.197 RESID 3 (G): N 110.000 110.000 111.726 -1.726 RESID 3 (G): C 174.200 174.200 173.816 0.384 RESID 3 (G): CA 45.400 45.400 45.859 -0.459 RESID 3 (G): H 8.700 8.700 8.410 0.290 RESID 4 (S): N 115.400 115.400 119.537 -4.137 RESID 4 (S): HA 4.440 4.440 4.743 -0.303 RESID 4 (S): C 174.800 174.800 175.141 -0.341 RESID 4 (S): CA 58.400 58.400 58.856 -0.456 RESID 4 (S): CB 63.800 63.800 61.894 1.906 RESID 4 (S): H 8.210 8.210 7.876 0.334 RESID 5 (M): N 122.200 122.200 121.373 0.827 RESID 5 (M): HA 4.510 4.510 4.705 -0.195 RESID 5 (M): CA 55.600 55.600 56.213 -0.613 RESID 5 (M): CB 32.900 32.900 33.875 -0.975 RESID 5 (M): H 8.570 8.570 8.662 -0.092 RESID 6 (V): N 120.000 120.000 119.058 0.942 RESID 6 (V): HA 4.050 4.050 3.975 0.075 RESID 6 (V): C 175.700 175.700 175.701 -0.001 RESID 6 (V): CA 62.700 62.700 62.259 0.441 RESID 6 (V): CB 32.500 32.500 31.589 0.911 RESID 6 (V): H 8.150 8.150 7.870 0.280 RESID 7 (N): N 122.000 122.000 117.463 4.537 RESID 7 (N): HA 4.660 4.660 4.531 0.129 RESID 7 (N): C 175.200 175.200 176.858 -1.658 RESID 7 (N): CA 53.200 53.200 53.757 -0.556 RESID 7 (N): CB 38.900 38.900 38.942 -0.042 RESID 7 (N): H 8.010 8.010 8.217 -0.207 RESID 8 (A): N 126.500 126.500 126.152 0.348 RESID 8 (A): C 180.200 180.200 179.398 0.802 RESID 8 (A): CA 55.500 55.500 55.820 -0.320 RESID 8 (A): CB 18.400 18.400 18.868 -0.468 RESID 8 (A): H 9.020 9.020 8.871 0.149 RESID 9 (F): N 121.300 121.300 118.945 2.355 RESID 9 (F): HA 4.290 4.290 4.104 0.186 RESID 9 (F): C 177.200 177.200 176.920 0.280 RESID 9 (F): CA 61.300 61.300 61.430 -0.130 RESID 9 (F): CB 39.200 39.200 38.646 0.554 RESID 9 (F): H 8.570 8.570 8.348 0.222 RESID 10 (L): N 117.200 117.200 119.157 -1.957 RESID 10 (L): HA 3.700 3.700 3.877 -0.177 RESID 10 (L): C 179.700 179.700 179.343 0.357 RESID 10 (L): CA 57.600 57.600 57.621 -0.021 RESID 10 (L): CB 40.700 40.700 40.422 0.278 RESID 10 (L): H 8.150 8.150 7.944 0.206 RESID 11 (A): N 121.500 121.500 122.099 -0.599 RESID 11 (A): HA 4.020 4.020 3.938 0.082 RESID 11 (A): C 180.900 180.900 179.526 1.374 RESID 11 (A): CA 55.000 55.000 55.449 -0.449 RESID 11 (A): CB 18.000 18.000 18.088 -0.088 RESID 11 (A): H 8.460 8.460 8.842 -0.382 RESID 12 (K): N 120.700 120.700 119.590 1.110 RESID 12 (K): HA 4.050 4.050 4.051 -0.001 RESID 12 (K): C 179.700 179.700 178.850 0.850 RESID 12 (K): CA 59.200 59.200 59.164 0.035 RESID 12 (K): CB 31.600 31.600 32.256 -0.656 RESID 12 (K): H 7.820 7.820 7.899 -0.079 RESID 13 (I): N 120.100 120.100 119.392 0.708 RESID 13 (I): HA 3.690 3.690 3.808 -0.118 RESID 13 (I): C 178.100 178.100 178.100 0.000 RESID 13 (I): CA 63.000 63.000 63.510 -0.510 RESID 13 (I): CB 35.400 35.400 36.475 -1.075 RESID 13 (I): H 7.640 7.640 8.008 -0.368 RESID 14 (A): N 122.700 122.700 122.416 0.284 RESID 14 (A): HA 3.860 3.860 3.963 -0.103 RESID 14 (A): C 179.000 179.000 179.619 -0.619 RESID 14 (A): CA 56.000 56.000 55.437 0.563 RESID 14 (A): CB 18.000 18.000 18.026 -0.025 RESID 14 (A): H 8.680 8.680 8.321 0.359 RESID 15 (A): N 118.700 118.700 121.682 -2.982 RESID 15 (A): HA 4.090 4.090 4.096 -0.006 RESID 15 (A): C 180.400 180.400 178.879 1.521 RESID 15 (A): CA 55.000 55.000 54.638 0.362 RESID 15 (A): CB 17.700 17.700 18.442 -0.742 RESID 15 (A): H 8.070 8.070 8.151 -0.081 RESID 16 (W): N 122.900 122.900 121.194 1.706 RESID 16 (W): HA 4.560 4.560 4.225 0.335 RESID 16 (W): C 178.400 178.400 178.220 0.180 RESID 16 (W): CA 59.600 59.600 61.278 -1.678 RESID 16 (W): CB 28.300 28.300 29.165 -0.865 RESID 16 (W): H 7.820 7.820 8.223 -0.403 RESID 17 (L): N 120.400 120.400 119.006 1.394 RESID 17 (L): HA 3.610 3.610 3.254 0.356 RESID 17 (L): C 179.000 179.000 178.639 0.361 RESID 17 (L): CA 57.900 57.900 57.672 0.228 RESID 17 (L): CB 42.000 42.000 41.599 0.401 RESID 17 (L): H 8.630 8.630 8.530 0.100 RESID 18 (N): N 116.200 116.200 117.365 -1.165 RESID 18 (N): HA 4.310 4.310 4.335 -0.025 RESID 18 (N): C 177.100 177.100 176.382 0.718 RESID 18 (N): CA 55.600 55.600 55.958 -0.358 RESID 18 (N): CB 39.200 39.200 39.007 0.193 RESID 18 (N): H 8.350 8.350 8.230 0.120 RESID 19 (A): N 119.600 119.600 119.989 -0.389 RESID 19 (A): HA 4.090 4.090 4.240 -0.150 RESID 19 (A): C 180.100 180.100 179.205 0.895 RESID 19 (A): CA 54.200 54.200 53.855 0.345 RESID 19 (A): CB 17.600 17.600 18.876 -1.276 RESID 19 (A): H 7.920 7.920 8.160 -0.240 RESID 20 (G): N 103.500 103.500 105.433 -1.933 RESID 20 (G): C 173.800 173.800 173.638 0.162 RESID 20 (G): CA 45.800 45.800 45.729 0.071 RESID 20 (G): H 7.700 7.700 7.516 0.184 RESID 21 (Y): N 119.900 119.900 117.259 2.641 RESID 21 (Y): HA 5.170 5.170 4.950 0.220 RESID 21 (Y): CA 56.400 56.400 55.088 1.312 RESID 21 (Y): CB 37.800 37.800 38.855 -1.055 RESID 21 (Y): H 7.980 7.980 8.014 -0.034 RESID 22 (P): HA 4.500 4.500 4.444 0.056 RESID 22 (P): C 178.700 178.700 176.881 1.819 RESID 22 (P): CA 65.000 65.000 64.265 0.735 RESID 22 (P): CB 32.000 32.000 32.043 -0.043 RESID 23 (E): N 116.300 116.300 117.269 -0.969 RESID 23 (E): HA 4.570 4.570 4.458 0.112 RESID 23 (E): C 176.300 176.300 176.685 -0.385 RESID 23 (E): CA 54.600 54.600 55.953 -1.353 RESID 23 (E): CB 29.500 29.500 28.913 0.587 RESID 23 (E): H 8.680 8.680 8.097 0.583 RESID 24 (G): N 108.100 108.100 109.290 -1.190 RESID 24 (G): C 173.100 173.100 172.982 0.118 RESID 24 (G): CA 42.900 42.900 44.686 -1.786 RESID 24 (G): H 7.230 7.230 7.419 -0.189 RESID 25 (V): N 121.500 121.500 120.645 0.855 RESID 25 (V): HA 3.590 3.590 3.872 -0.282 RESID 25 (V): CA 59.300 59.300 58.726 0.574 RESID 25 (V): CB 32.100 32.100 31.924 0.176 RESID 25 (V): H 8.050 8.050 7.962 0.088 RESID 26 (P): HA 4.320 4.320 4.430 -0.110 RESID 26 (P): C 177.600 177.600 177.811 -0.211 RESID 26 (P): CA 62.900 62.900 62.283 0.617 RESID 26 (P): CB 33.100 33.100 33.091 0.009 RESID 27 (G): N 109.000 109.000 109.231 -0.231 RESID 27 (G): CA 49.100 49.100 47.770 1.329 RESID 27 (G): H 8.930 8.930 8.801 0.129 RESID 28 (P): HA 4.390 4.390 4.283 0.107 RESID 28 (P): C 175.800 175.800 176.166 -0.366 RESID 28 (P): CA 64.400 64.400 64.280 0.120 RESID 28 (P): CB 31.900 31.900 31.558 0.342 RESID 29 (D): N 115.000 115.000 115.923 -0.923 RESID 29 (D): HA 4.490 4.490 4.698 -0.208 RESID 29 (D): C 177.000 177.000 177.792 -0.792 RESID 29 (D): CA 53.900 53.900 55.984 -2.084 RESID 29 (D): CB 40.700 40.700 41.698 -0.998 RESID 29 (D): H 7.760 7.760 7.824 -0.064 RESID 30 (R): N 119.900 119.900 121.836 -1.936 RESID 30 (R): HA 3.570 3.570 3.904 -0.334 RESID 30 (R): C 176.500 176.500 178.548 -2.048 RESID 30 (R): CA 61.900 61.900 59.973 1.927 RESID 30 (R): CB 30.500 30.500 30.309 0.191 RESID 30 (R): H 7.460 7.460 8.131 -0.671 RESID 31 (V): N 117.600 117.600 119.800 -2.200 RESID 31 (V): HA 3.820 3.820 3.838 -0.018 RESID 31 (V): CA 68.700 68.700 68.515 0.185 RESID 31 (V): CB 28.800 28.800 29.405 -0.605 RESID 31 (V): H 9.080 9.080 8.209 0.871 RESID 32 (P): C 177.000 177.000 178.600 -1.600 RESID 32 (P): CA 65.200 65.200 65.938 -0.738 RESID 32 (P): CB 30.800 30.800 31.229 -0.429 RESID 33 (L): N 115.200 115.200 121.058 -5.858 RESID 33 (L): HA 4.120 4.120 4.112 0.008 RESID 33 (L): C 178.600 178.600 178.525 0.075 RESID 33 (L): CA 58.400 58.400 58.066 0.334 RESID 33 (L): CB 41.500 41.500 41.334 0.166 RESID 33 (L): H 8.010 8.010 8.124 -0.114 RESID 34 (L): N 120.400 120.400 119.076 1.324 RESID 34 (L): HA 3.930 3.930 4.089 -0.159 RESID 34 (L): CA 58.100 58.100 57.394 0.706 RESID 34 (L): CB 40.900 40.900 40.378 0.522 RESID 34 (L): H 8.220 8.220 8.306 -0.086 RESID 35 (A): N 123.100 123.100 122.493 0.607 RESID 35 (A): HA 4.040 4.040 4.054 -0.014 RESID 35 (A): C 179.500 179.500 179.521 -0.021 RESID 35 (A): CA 55.500 55.500 55.130 0.370 RESID 35 (A): CB 17.900 17.900 18.387 -0.487 RESID 35 (A): H 8.560 8.560 8.030 0.530 RESID 36 (L): N 117.600 117.600 118.888 -1.288 RESID 36 (L): HA 4.120 4.120 4.277 -0.158 RESID 36 (L): C 180.100 180.100 179.127 0.973 RESID 36 (L): CA 58.200 58.200 57.424 0.776 RESID 36 (L): CB 42.800 42.800 41.725 1.075 RESID 36 (L): H 7.850 7.850 7.986 -0.136 RESID 37 (L): N 116.700 116.700 120.421 -3.721 RESID 37 (L): HA 4.100 4.100 4.077 0.023 RESID 37 (L): C 180.100 180.100 178.306 1.794 RESID 37 (L): CA 58.300 58.300 58.273 0.027 RESID 37 (L): CB 42.200 42.200 42.192 0.008 RESID 37 (L): H 8.730 8.730 8.347 0.383 RESID 38 (T): N 110.600 110.600 109.440 1.160 RESID 38 (T): HA 4.440 4.440 4.151 0.289 RESID 38 (T): C 175.100 175.100 175.651 -0.551 RESID 38 (T): CA 64.200 64.200 64.125 0.075 RESID 38 (T): CB 70.000 70.000 68.440 1.560 RESID 38 (T): H 8.660 8.660 8.375 0.285 RESID 39 (R): N 118.000 118.000 120.568 -2.568 RESID 39 (R): HA 4.280 4.280 4.142 0.138 RESID 39 (R): C 177.300 177.300 177.842 -0.542 RESID 39 (R): CA 58.300 58.300 58.080 0.220 RESID 39 (R): CB 30.200 30.200 29.675 0.524 RESID 39 (R): H 7.180 7.180 7.620 -0.440 RESID 40 (R): N 114.400 114.400 116.028 -1.628 RESID 40 (R): C 174.800 174.800 176.819 -2.019 RESID 40 (R): CA 55.300 55.300 56.508 -1.208 RESID 40 (R): CB 34.600 34.600 31.596 3.004 RESID 40 (R): H 7.520 7.520 7.611 -0.091 RESID 41 (L): N 119.400 119.400 121.065 -1.665 RESID 41 (L): C 177.100 177.100 176.759 0.341 RESID 41 (L): CA 53.700 53.700 54.675 -0.975 RESID 41 (L): CB 44.400 44.400 42.468 1.932 RESID 41 (L): H 8.380 8.380 7.512 0.868 RESID 42 (T): N 112.000 112.000 115.222 -3.222 RESID 42 (T): HA 4.440 4.440 4.272 0.168 RESID 42 (T): C 175.800 175.800 175.852 -0.052 RESID 42 (T): CA 60.500 60.500 61.388 -0.888 RESID 42 (T): CB 70.800 70.800 70.217 0.583 RESID 42 (T): H 9.330 9.330 9.072 0.258 RESID 43 (N): N 119.900 119.900 119.930 -0.030 RESID 43 (N): HA 4.250 4.250 4.370 -0.120 RESID 43 (N): C 177.900 177.900 177.040 0.860 RESID 43 (N): CA 56.700 56.700 56.822 -0.122 RESID 43 (N): CB 37.200 37.200 38.404 -1.204 RESID 43 (N): H 9.140 9.140 8.686 0.454 RESID 44 (D): N 118.000 118.000 120.381 -2.381 RESID 44 (D): HA 4.400 4.400 4.355 0.045 RESID 44 (D): C 179.600 179.600 178.357 1.243 RESID 44 (D): CB 40.300 40.300 40.874 -0.574 RESID 44 (D): H 8.360 8.360 8.420 -0.060 RESID 45 (E): N 122.600 122.600 120.276 2.324 RESID 45 (E): HA 3.970 3.970 4.055 -0.085 RESID 45 (E): CA 59.400 59.400 59.207 0.193 RESID 45 (E): CB 30.300 30.300 29.833 0.467 RESID 45 (E): H 7.850 7.850 7.674 0.176 RESID 46 (I): N 118.900 118.900 120.689 -1.789 RESID 46 (I): HA 3.430 3.430 3.729 -0.299 RESID 46 (I): CA 66.000 66.000 64.253 1.747 RESID 46 (I): CB 37.700 37.700 37.756 -0.056 RESID 46 (I): H 8.290 8.290 8.455 -0.165 RESID 47 (K): N 118.900 118.900 119.514 -0.614 RESID 47 (K): HA 3.870 3.870 3.903 -0.033 RESID 47 (K): C 178.400 178.400 178.871 -0.471 RESID 47 (K): CA 60.300 60.300 59.913 0.387 RESID 47 (K): CB 32.600 32.600 32.198 0.402 RESID 47 (K): H 8.290 8.290 8.148 0.142 RESID 48 (A): N 121.100 121.100 122.346 -1.246 RESID 48 (A): HA 4.170 4.170 3.977 0.193 RESID 48 (A): CA 55.100 55.100 55.267 -0.167 RESID 48 (A): CB 18.000 18.000 18.276 -0.276 RESID 48 (A): H 7.710 7.710 8.172 -0.462 RESID 49 (I): N 119.900 119.900 117.483 2.417 RESID 49 (I): HA 3.650 3.650 3.745 -0.095 RESID 49 (I): C 177.300 177.300 177.971 -0.671 RESID 49 (I): CA 65.000 65.000 63.340 1.660 RESID 49 (I): CB 38.100 38.100 36.320 1.780 RESID 49 (I): H 8.130 8.130 8.279 -0.149 RESID 50 (A): N 122.000 122.000 122.733 -0.733 RESID 50 (A): HA 3.860 3.860 3.996 -0.136 RESID 50 (A): C 179.800 179.800 179.877 -0.077 RESID 50 (A): CA 55.700 55.700 55.403 0.297 RESID 50 (A): CB 17.900 17.900 18.130 -0.230 RESID 50 (A): H 8.730 8.730 7.825 0.905 RESID 51 (E): N 116.900 116.900 118.068 -1.168 RESID 51 (E): HA 4.020 4.020 3.935 0.085 RESID 51 (E): CA 59.400 59.400 59.463 -0.063 RESID 51 (E): CB 29.500 29.500 29.105 0.395 RESID 51 (E): H 8.220 8.220 8.395 -0.175 RESID 52 (D): N 120.300 120.300 120.265 0.035 RESID 52 (D): HA 4.390 4.390 4.456 -0.066 RESID 52 (D): C 178.900 178.900 178.656 0.244 RESID 52 (D): CA 57.500 57.500 57.103 0.397 RESID 52 (D): CB 42.500 42.500 41.204 1.296 RESID 52 (D): H 7.700 7.700 7.897 -0.197 RESID 53 (L): N 118.300 118.300 119.653 -1.353 RESID 53 (L): HA 3.730 3.730 3.943 -0.213 RESID 53 (L): C 179.000 179.000 179.000 0.000 RESID 53 (L): CA 57.500 57.500 57.681 -0.181 RESID 53 (L): CB 41.100 41.100 42.052 -0.952 RESID 53 (L): H 8.290 8.290 7.979 0.311 RESID 54 (E): N 118.700 118.700 118.442 0.258 RESID 54 (E): HA 4.220 4.220 4.145 0.075 RESID 54 (E): C 178.200 178.200 177.974 0.226 RESID 54 (E): CA 58.700 58.700 58.513 0.187 RESID 54 (E): CB 29.900 29.900 29.105 0.795 RESID 54 (E): H 8.070 8.070 8.575 -0.505 RESID 55 (K): N 117.700 117.700 118.797 -1.097 RESID 55 (K): HA 4.150 4.150 3.994 0.156 RESID 55 (K): CA 58.300 58.300 58.109 0.191 RESID 55 (K): CB 32.700 32.700 32.325 0.375 RESID 55 (K): H 7.750 7.750 7.588 0.162 RESID 56 (R): N 117.100 117.100 117.005 0.095 RESID 56 (R): HA 4.270 4.270 4.095 0.175 RESID 56 (R): CA 56.800 56.800 58.526 -1.726 RESID 56 (R): CB 31.000 31.000 31.081 -0.081 RESID 56 (R): H 8.270 8.270 7.487 0.783 RESID 57 (A): HA 4.360 4.360 3.987 0.373 RESID 57 (A): CA 52.100 52.100 51.834 0.266 RESID 57 (A): CB 19.200 19.200 20.388 -1.188 RESID 58 (H): HA 4.510 4.510 4.450 0.060 RESID 58 (H): CA 56.200 56.200 55.600 0.600 RESID 58 (H): CB 27.300 27.300 29.474 -2.174 RESID 59 (F): N 120.400 120.400 118.155 2.245 RESID 59 (F): C 175.500 175.500 176.186 -0.686 RESID 59 (F): CA 57.200 57.200 58.818 -1.618 RESID 59 (F): CB 39.300 39.300 39.028 0.272 RESID 59 (F): H 7.710 7.710 7.725 -0.015 RESID 60 (D): N 120.800 120.800 118.440 2.360 RESID 60 (D): HA 4.490 4.490 4.765 -0.275 RESID 60 (D): CA 54.300 54.300 53.496 0.804 RESID 60 (D): CB 41.100 41.100 42.980 -1.880 RESID 60 (D): H 8.180 8.180 8.009 0.171 RESID 61 (H): N 118.300 118.300 117.206 1.094 RESID 61 (H): HA 4.390 4.390 4.752 -0.362 RESID 61 (H): CA 56.700 56.700 55.412 1.288 RESID 61 (H): CB 28.800 28.800 30.305 -1.506 RESID 61 (H): H 8.550 8.550 8.689 -0.139 RESID 62 (I): HA 4.010 4.010 3.990 0.020 RESID 62 (I): C 173.800 173.800 175.710 -1.910 RESID 62 (I): CA 66.500 66.500 61.426 5.074 RESID 62 (I): CB 40.100 40.100 37.374 2.726 RESID 63 (D): N 125.100 125.100 121.316 3.784 RESID 63 (D): HA 4.600 4.600 4.296 0.304 RESID 63 (D): CA 52.800 52.800 55.409 -2.609 RESID 63 (D): CB 40.500 40.500 41.969 -1.469 RESID 63 (D): H 8.360 8.360 7.764 0.596 RESID 64 (I): HA 3.670 3.670 3.948 -0.278 RESID 64 (I): C 177.000 177.000 176.598 0.402 RESID 64 (I): CA 62.100 62.100 63.160 -1.060 RESID 64 (I): CB 36.600 36.600 38.368 -1.768 RESID 65 (G): N 107.600 107.600 108.107 -0.507 RESID 65 (G): C 177.000 177.000 175.884 1.116 RESID 65 (G): CA 47.300 47.300 46.960 0.340 RESID 65 (G): H 8.440 8.440 7.949 0.491 RESID 66 (V): N 121.800 121.800 122.106 -0.306 RESID 66 (V): HA 3.760 3.760 3.651 0.109 RESID 66 (V): C 178.500 178.500 177.726 0.774 RESID 66 (V): CA 65.600 65.600 65.480 0.120 RESID 66 (V): CB 32.000 32.000 31.690 0.310 RESID 66 (V): H 7.550 7.550 8.180 -0.630 RESID 67 (L): N 120.900 120.900 118.362 2.538 RESID 67 (L): HA 4.070 4.070 4.239 -0.169 RESID 67 (L): C 179.000 179.000 179.218 -0.218 RESID 67 (L): CA 57.600 57.600 57.420 0.180 RESID 67 (L): CB 42.300 42.300 40.556 1.744 RESID 67 (L): H 7.650 7.650 7.585 0.065 RESID 68 (I): N 118.900 118.900 117.912 0.988 RESID 68 (I): HA 3.710 3.710 3.772 -0.062 RESID 68 (I): C 179.500 179.500 178.375 1.125 RESID 68 (I): CA 65.200 65.200 64.939 0.261 RESID 68 (I): CB 37.500 37.500 37.426 0.074 RESID 68 (I): H 8.580 8.580 7.535 1.045 RESID 69 (T): N 118.100 118.100 114.794 3.306 RESID 69 (T): HA 3.940 3.940 4.028 -0.088 RESID 69 (T): C 176.200 176.200 176.153 0.047 RESID 69 (T): CA 66.600 66.600 65.948 0.652 RESID 69 (T): CB 68.500 68.500 68.477 0.023 RESID 69 (T): H 7.840 7.840 7.699 0.141 RESID 70 (Q): N 121.600 121.600 120.126 1.474 RESID 70 (Q): HA 4.110 4.110 4.156 -0.046 RESID 70 (Q): C 178.100 178.100 178.031 0.069 RESID 70 (Q): CA 59.100 59.100 58.505 0.595 RESID 70 (Q): CB 28.300 28.300 28.762 -0.462 RESID 70 (Q): H 8.100 8.100 7.324 0.776 RESID 71 (M): N 118.700 118.700 118.328 0.372 RESID 71 (M): HA 4.010 4.010 4.390 -0.380 RESID 71 (M): C 176.300 176.300 178.155 -1.855 RESID 71 (M): CA 58.100 58.100 58.891 -0.791 RESID 71 (M): CB 33.600 33.600 32.877 0.723 RESID 71 (M): H 8.350 8.350 8.593 -0.243 RESID 72 (T): N 111.600 111.600 111.443 0.157 RESID 72 (T): HA 3.940 3.940 4.147 -0.207 RESID 72 (T): C 175.800 175.800 175.332 0.468 RESID 72 (T): CA 65.300 65.300 64.769 0.531 RESID 72 (T): CB 69.100 69.100 69.151 -0.051 RESID 72 (T): H 7.840 7.840 7.792 0.048 RESID 73 (D): N 121.100 121.100 119.869 1.231 RESID 73 (D): HA 4.530 4.530 4.713 -0.182 RESID 73 (D): C 176.600 176.600 175.708 0.892 RESID 73 (D): CA 56.200 56.200 55.319 0.881 RESID 73 (D): CB 41.400 41.400 42.582 -1.182 RESID 73 (D): H 7.840 7.840 7.615 0.225 RESID 74 (E): N 121.100 121.100 119.328 1.772 RESID 74 (E): HA 4.340 4.340 4.599 -0.259 RESID 74 (E): C 173.800 173.800 175.278 -1.478 RESID 74 (E): CA 55.500 55.500 55.542 -0.042 RESID 74 (E): CB 30.600 30.600 31.360 -0.760 RESID 74 (E): H 7.980 7.980 8.447 -0.467 RESID 75 (M): N 125.800 125.800 125.822 -0.022 RESID 75 (M): HA 4.710 4.710 4.821 -0.111 RESID 75 (M): CA 53.800 53.800 54.575 -0.776 RESID 75 (M): CB 31.700 31.700 31.683 0.017 RESID 75 (M): H 8.380 8.380 8.549 -0.169 RESID 76 (P): HA 4.510 4.510 4.401 0.109 RESID 76 (P): C 175.700 175.700 176.216 -0.516 RESID 76 (P): CA 62.000 62.000 63.528 -1.528 RESID 76 (P): CB 31.800 31.800 32.188 -0.388 RESID 77 (R): N 119.700 119.700 116.968 2.732 RESID 77 (R): HA 4.270 4.270 4.658 -0.388 RESID 77 (R): CA 55.800 55.800 54.911 0.889 RESID 77 (R): CB 30.700 30.700 33.356 -2.656 RESID 77 (R): H 8.940 8.940 7.733 1.207 RESID 78 (E): N 124.700 124.700 123.345 1.355 RESID 78 (E): HA 3.960 3.960 3.965 -0.005 RESID 78 (E): C 179.000 179.000 178.436 0.564 RESID 78 (E): CA 59.800 59.800 59.552 0.248 RESID 78 (E): CB 29.000 29.000 29.798 -0.798 RESID 78 (E): H 9.170 9.170 8.811 0.359 RESID 79 (E): N 116.800 116.800 120.159 -3.359 RESID 79 (E): HA 4.120 4.120 4.087 0.033 RESID 79 (E): C 179.100 179.100 178.489 0.611 RESID 79 (E): CA 59.700 59.700 59.821 -0.120 RESID 79 (E): CB 29.000 29.000 29.330 -0.330 RESID 79 (E): H 9.660 9.660 8.720 0.940 RESID 80 (D): N 120.000 120.000 119.132 0.868 RESID 80 (D): HA 4.690 4.690 4.431 0.259 RESID 80 (D): C 177.300 177.300 178.620 -1.320 RESID 80 (D): CA 57.400 57.400 57.218 0.182 RESID 80 (D): CB 41.600 41.600 40.170 1.430 RESID 80 (D): H 7.310 7.310 8.358 -1.048 RESID 81 (I): N 120.100 120.100 120.147 -0.047 RESID 81 (I): HA 3.490 3.490 3.725 -0.235 RESID 81 (I): CA 66.300 66.300 65.513 0.787 RESID 81 (I): CB 38.300 38.300 37.994 0.306 RESID 81 (I): H 7.610 7.610 8.090 -0.480 RESID 82 (E): N 118.100 118.100 120.620 -2.520 RESID 82 (E): HA 4.280 4.280 4.064 0.216 RESID 82 (E): C 177.800 177.800 178.408 -0.608 RESID 82 (E): CA 58.000 58.000 59.664 -1.664 RESID 82 (E): CB 28.800 28.800 29.346 -0.546 RESID 82 (E): H 8.550 8.550 8.516 0.034 RESID 83 (R): N 119.900 119.900 119.804 0.096 RESID 83 (R): HA 4.030 4.030 4.108 -0.078 RESID 83 (R): C 179.400 179.400 178.908 0.492 RESID 83 (R): CA 59.900 59.900 58.888 1.012 RESID 83 (R): CB 29.600 29.600 29.452 0.148 RESID 83 (R): H 7.590 7.590 8.211 -0.621 RESID 84 (V): N 120.400 120.400 119.835 0.565 RESID 84 (V): HA 3.750 3.750 3.901 -0.151 RESID 84 (V): C 177.400 177.400 177.566 -0.166 RESID 84 (V): CA 66.900 66.900 65.666 1.234 RESID 84 (V): CB 31.900 31.900 31.964 -0.064 RESID 84 (V): H 7.550 7.550 8.446 -0.896 RESID 85 (R): N 121.600 121.600 119.630 1.970 RESID 85 (R): HA 4.010 4.010 4.304 -0.294 RESID 85 (R): C 178.100 178.100 178.736 -0.636 RESID 85 (R): CA 60.900 60.900 59.764 1.136 RESID 85 (R): CB 30.200 30.200 29.927 0.273 RESID 85 (R): H 9.090 9.090 8.467 0.623 RESID 86 (R): N 115.600 115.600 118.337 -2.737 RESID 86 (R): HA 3.880 3.880 4.124 -0.244 RESID 86 (R): C 179.000 179.000 178.615 0.385 RESID 86 (R): CA 59.400 59.400 59.006 0.394 RESID 86 (R): CB 30.400 30.400 29.494 0.906 RESID 86 (R): H 8.660 8.660 8.520 0.140 RESID 87 (H): N 118.000 118.000 120.019 -2.019 RESID 87 (H): HA 4.360 4.360 4.313 0.047 RESID 87 (H): C 178.400 178.400 177.505 0.895 RESID 87 (H): CA 59.600 59.600 59.500 0.100 RESID 87 (H): CB 30.700 30.700 29.938 0.762 RESID 87 (H): H 7.640 7.640 7.672 -0.032 RESID 88 (L): N 119.600 119.600 118.927 0.673 RESID 88 (L): HA 3.580 3.580 4.114 -0.534 RESID 88 (L): C 180.000 180.000 178.928 1.072 RESID 88 (L): CA 57.200 57.200 57.084 0.116 RESID 88 (L): CB 42.600 42.600 41.134 1.466 RESID 88 (L): H 8.650 8.650 8.532 0.118 RESID 89 (A): N 118.500 118.500 122.351 -3.851 RESID 89 (A): HA 5.360 5.360 4.747 0.613 RESID 89 (A): C 180.400 180.400 180.034 0.366 RESID 89 (A): CA 53.600 53.600 54.589 -0.989 RESID 89 (A): CB 18.100 18.100 18.371 -0.271 RESID 89 (A): H 8.870 8.870 8.270 0.600 RESID 90 (L): N 119.400 119.400 117.734 1.666 RESID 90 (L): HA 4.210 4.210 3.985 0.225 RESID 90 (L): C 179.100 179.100 179.033 0.067 RESID 90 (L): CA 57.500 57.500 57.049 0.451 RESID 90 (L): CB 41.700 41.700 41.697 0.003 RESID 90 (L): H 7.390 7.390 7.502 -0.112 RESID 91 (Q): N 114.500 114.500 116.336 -1.836 RESID 91 (Q): HA 4.700 4.700 4.291 0.409 RESID 91 (Q): C 175.800 175.800 176.573 -0.773 RESID 91 (Q): CA 54.500 54.500 57.062 -2.562 RESID 91 (Q): CB 28.100 28.100 29.888 -1.788 RESID 91 (Q): H 7.810 7.810 7.717 0.093 RESID 92 (G): N 107.900 107.900 105.042 2.858 RESID 92 (G): C 172.100 172.100 171.837 0.263 RESID 92 (G): CA 44.000 44.000 45.363 -1.363 RESID 92 (G): H 7.710 7.710 8.399 -0.689 RESID 93 (W): N 114.200 114.200 121.584 -7.384 RESID 93 (W): CA 56.000 56.000 54.767 1.233 RESID 93 (W): CB 29.200 29.200 30.342 -1.142 RESID 93 (W): H 8.450 8.450 8.250 0.200 RESID 94 (P): HA 4.460 4.460 4.306 0.154 RESID 94 (P): CA 62.800 62.800 63.796 -0.996 RESID 94 (P): CB 31.600 31.600 31.431 0.169 RESID 95 (L): HA 3.500 3.500 4.023 -0.523 RESID 95 (L): C 175.000 175.000 177.977 -2.977 RESID 95 (L): CA 56.100 56.100 57.355 -1.255 RESID 95 (L): CB 42.100 42.100 40.832 1.268 RESID 96 (D): N 114.000 114.000 117.822 -3.822 RESID 96 (D): HA 4.950 4.950 4.555 0.395 RESID 96 (D): C 175.800 175.800 175.903 -0.103 RESID 96 (D): CA 54.000 54.000 56.818 -2.818 RESID 96 (D): CB 41.900 41.900 41.922 -0.022 RESID 96 (D): H 7.230 7.230 7.770 -0.540 RESID 97 (D): N 123.200 123.200 115.199 8.001 RESID 97 (D): HA 4.610 4.610 4.833 -0.223 RESID 97 (D): CA 53.500 53.500 51.678 1.822 RESID 97 (D): CB 38.700 38.700 42.257 -3.557 RESID 97 (D): H 7.420 7.420 7.869 -0.449 RESID 98 (P): HA 4.290 4.290 3.405 0.885 RESID 98 (P): C 177.500 177.500 176.598 0.902 RESID 98 (P): CA 62.700 62.700 62.633 0.067 RESID 98 (P): CB 31.900 31.900 31.653 0.247 RESID 99 (R): N 121.300 121.300 120.987 0.313 RESID 99 (R): HA 3.710 3.710 4.196 -0.486 RESID 99 (R): C 176.500 176.500 175.788 0.712 RESID 99 (R): CA 56.100 56.100 57.679 -1.579 RESID 99 (R): CB 30.500 30.500 30.574 -0.074 RESID 99 (R): H 8.390 8.390 8.450 -0.060 RESID 100 (D): N 119.600 119.600 117.841 1.759 RESID 100 (D): HA 4.500 4.500 4.723 -0.223 RESID 100 (D): C 177.000 177.000 176.355 0.645 RESID 100 (D): CA 54.700 54.700 53.809 0.891 RESID 100 (D): CB 40.900 40.900 41.663 -0.763 RESID 100 (D): H 8.260 8.260 7.821 0.439 RESID 101 (G): N 109.300 109.300 113.596 -4.296 RESID 101 (G): CA 45.400 45.400 44.989 0.411 RESID 101 (G): H 8.450 8.450 8.619 -0.169 RESID 102 (E): N 119.800 119.800 121.579 -1.779 RESID 102 (E): HA 4.310 4.310 4.573 -0.263 RESID 102 (E): CA 56.000 56.000 54.966 1.034 RESID 102 (E): CB 30.500 30.500 32.850 -2.350 RESID 102 (E): H 8.140 8.140 7.699 0.441 RESID 103 (E): N 123.000 123.000 124.843 -1.843 RESID 103 (E): HA 4.560 4.560 4.526 0.034 RESID 103 (E): CA 54.300 54.300 54.230 0.070 RESID 103 (E): CB 29.600 29.600 29.371 0.229 RESID 103 (E): H 8.580 8.580 8.590 -0.010 RESID 104 (P): HA 4.480 4.480 4.370 0.110 RESID 104 (P): C 176.800 176.800 176.219 0.581 RESID 104 (P): CA 63.400 63.400 63.688 -0.288 RESID 104 (P): CB 32.100 32.100 32.273 -0.173 RESID 105 (D): N 120.400 120.400 117.768 2.632 RESID 105 (D): HA 4.580 4.580 4.807 -0.227 RESID 105 (D): C 177.100 177.100 176.792 0.308 RESID 105 (D): CA 54.300 54.300 54.110 0.190 RESID 105 (D): CB 41.400 41.400 41.435 -0.035 RESID 105 (D): H 8.500 8.500 7.679 0.821 RESID 106 (G): N 109.300 109.300 110.116 -0.816 RESID 106 (G): C 174.600 174.600 175.428 -0.828 RESID 106 (G): CA 45.400 45.400 46.065 -0.665 RESID 106 (G): H 8.360 8.360 8.596 -0.236 RESID 107 (E): N 120.400 120.400 118.863 1.537 RESID 107 (E): HA 4.340 4.340 4.469 -0.129 RESID 107 (E): C 177.100 177.100 176.743 0.357 RESID 107 (E): CA 56.500 56.500 56.210 0.290 RESID 107 (E): CB 30.200 30.200 30.490 -0.290 RESID 107 (E): H 8.410 8.410 8.570 -0.160 RESID 108 (S): N 116.600 116.600 113.956 2.644 RESID 108 (S): HA 4.450 4.450 4.525 -0.075 RESID 108 (S): C 175.300 175.300 175.357 -0.057 RESID 108 (S): CA 58.700 58.700 58.473 0.227 RESID 108 (S): CB 63.800 63.800 63.908 -0.109 RESID 108 (S): H 8.460 8.460 7.724 0.736 RESID 109 (G): N 110.800 110.800 107.625 3.175 RESID 109 (G): C 174.500 174.500 174.018 0.482 RESID 109 (G): CA 45.300 45.300 45.483 -0.183 RESID 109 (G): H 8.500 8.500 8.615 -0.115 RESID 110 (G): N 108.800 108.800 107.297 1.503 RESID 110 (G): CA 44.400 44.400 44.229 0.171 RESID 110 (G): H 8.140 8.140 7.914 0.226 RESID 111 (P): HA 4.610 4.610 4.671 -0.061 RESID 111 (P): C 176.000 176.000 175.923 0.077 RESID 111 (P): CA 62.600 62.600 62.728 -0.129 RESID 111 (P): CB 34.600 34.600 30.567 4.033 N HA C CA CB H RESID 3 (G): -1.726 ----- 0.384 -0.459 ----- 0.290 RESID 4 (S): -4.137 -0.303 -0.341 -0.456 1.906 0.334 RESID 5 (M): 0.827 -0.195 ----- -0.613 -0.975 -0.092 RESID 6 (V): 0.942 0.075 -0.001 0.441 0.911 0.280 RESID 7 (N): 4.537 0.129 -1.658 -0.556 -0.042 -0.207 RESID 8 (A): 0.348 ----- 0.802 -0.320 -0.468 0.149 RESID 9 (F): 2.355 0.186 0.280 -0.130 0.554 0.222 RESID 10 (L): -1.957 -0.177 0.357 -0.021 0.278 0.206 RESID 11 (A): -0.599 0.082 1.374 -0.449 -0.088 -0.382 RESID 12 (K): 1.110 -0.001 0.850 0.035 -0.656 -0.079 RESID 13 (I): 0.708 -0.118 0.000 -0.510 -1.075 -0.368 RESID 14 (A): 0.284 -0.103 -0.619 0.563 -0.025 0.359 RESID 15 (A): -2.982 -0.006 1.521 0.362 -0.742 -0.081 RESID 16 (W): 1.706 0.335 0.180 -1.678 -0.865 -0.403 RESID 17 (L): 1.394 0.356 0.361 0.228 0.401 0.100 RESID 18 (N): -1.165 -0.025 0.718 -0.358 0.193 0.120 RESID 19 (A): -0.389 -0.150 0.895 0.345 -1.276 -0.240 RESID 20 (G): -1.933 ----- 0.162 0.071 ----- 0.184 RESID 21 (Y): 2.641 0.220 ----- 1.312 -1.055 -0.034 RESID 22 (P): ----- 0.056 1.819 0.735 -0.043 ----- RESID 23 (E): -0.969 0.112 -0.385 -1.353 0.587 0.583 RESID 24 (G): -1.190 ----- 0.118 -1.786 ----- -0.189 RESID 25 (V): 0.855 -0.282 ----- 0.574 0.176 0.088 RESID 26 (P): ----- -0.110 -0.211 0.617 0.009 ----- RESID 27 (G): -0.231 ----- ----- 1.329 ----- 0.129 RESID 28 (P): ----- 0.107 -0.366 0.120 0.342 ----- RESID 29 (D): -0.923 -0.208 -0.792 -2.084 -0.998 -0.064 RESID 30 (R): -1.936 -0.334 -2.048 1.927 0.191 -0.671 RESID 31 (V): -2.200 -0.018 ----- 0.185 -0.605 0.871 RESID 32 (P): ----- ----- -1.600 -0.738 -0.429 ----- RESID 33 (L): -5.858 0.008 0.075 0.334 0.166 -0.114 RESID 34 (L): 1.324 -0.159 ----- 0.706 0.522 -0.086 RESID 35 (A): 0.607 -0.014 -0.021 0.370 -0.487 0.530 RESID 36 (L): -1.288 -0.158 0.973 0.776 1.075 -0.136 RESID 37 (L): -3.721 0.023 1.794 0.027 0.008 0.383 RESID 38 (T): 1.160 0.289 -0.551 0.075 1.560 0.285 RESID 39 (R): -2.568 0.138 -0.542 0.220 0.524 -0.440 RESID 40 (R): -1.628 ----- -2.019 -1.208 3.004 -0.091 RESID 41 (L): -1.665 ----- 0.341 -0.975 1.932 0.868 RESID 42 (T): -3.222 0.168 -0.052 -0.888 0.583 0.258 RESID 43 (N): -0.030 -0.120 0.860 -0.122 -1.204 0.454 RESID 44 (D): -2.381 0.045 1.243 ----- -0.574 -0.060 RESID 45 (E): 2.324 -0.085 ----- 0.193 0.467 0.176 RESID 46 (I): -1.789 -0.299 ----- 1.747 -0.056 -0.165 RESID 47 (K): -0.614 -0.033 -0.471 0.387 0.402 0.142 RESID 48 (A): -1.246 0.193 ----- -0.167 -0.276 -0.462 RESID 49 (I): 2.417 -0.095 -0.671 1.660 1.780 -0.149 RESID 50 (A): -0.733 -0.136 -0.077 0.297 -0.230 0.905 RESID 51 (E): -1.168 0.085 ----- -0.063 0.395 -0.175 RESID 52 (D): 0.035 -0.066 0.244 0.397 1.296 -0.197 RESID 53 (L): -1.353 -0.213 0.000 -0.181 -0.952 0.311 RESID 54 (E): 0.258 0.075 0.226 0.187 0.795 -0.505 RESID 55 (K): -1.097 0.156 ----- 0.191 0.375 0.162 RESID 56 (R): 0.095 0.175 ----- -1.726 -0.081 0.783 RESID 57 (A): ----- 0.373 ----- 0.266 -1.188 ----- RESID 58 (H): ----- 0.060 ----- 0.600 -2.174 ----- RESID 59 (F): 2.245 ----- -0.686 -1.618 0.272 -0.015 RESID 60 (D): 2.360 -0.275 ----- 0.804 -1.880 0.171 RESID 61 (H): 1.094 -0.362 ----- 1.288 -1.506 -0.139 RESID 62 (I): ----- 0.020 -1.910 5.074 2.726 ----- RESID 63 (D): 3.784 0.304 ----- -2.609 -1.469 0.596 RESID 64 (I): ----- -0.278 0.402 -1.060 -1.768 ----- RESID 65 (G): -0.507 ----- 1.116 0.340 ----- 0.491 RESID 66 (V): -0.306 0.109 0.774 0.120 0.310 -0.630 RESID 67 (L): 2.538 -0.169 -0.218 0.180 1.744 0.065 RESID 68 (I): 0.988 -0.062 1.125 0.261 0.074 1.045 RESID 69 (T): 3.306 -0.088 0.047 0.652 0.023 0.141 RESID 70 (Q): 1.474 -0.046 0.069 0.595 -0.462 0.776 RESID 71 (M): 0.372 -0.380 -1.855 -0.791 0.723 -0.243 RESID 72 (T): 0.157 -0.207 0.468 0.531 -0.051 0.048 RESID 73 (D): 1.231 -0.182 0.892 0.881 -1.182 0.225 RESID 74 (E): 1.772 -0.259 -1.478 -0.042 -0.760 -0.467 RESID 75 (M): -0.022 -0.111 ----- -0.776 0.017 -0.169 RESID 76 (P): ----- 0.109 -0.516 -1.528 -0.388 ----- RESID 77 (R): 2.732 -0.388 ----- 0.889 -2.656 1.207 RESID 78 (E): 1.355 -0.005 0.564 0.248 -0.798 0.359 RESID 79 (E): -3.359 0.033 0.611 -0.120 -0.330 0.940 RESID 80 (D): 0.868 0.259 -1.320 0.182 1.430 -1.048 RESID 81 (I): -0.047 -0.235 ----- 0.787 0.306 -0.480 RESID 82 (E): -2.520 0.216 -0.608 -1.664 -0.546 0.034 RESID 83 (R): 0.096 -0.078 0.492 1.012 0.148 -0.621 RESID 84 (V): 0.565 -0.151 -0.166 1.234 -0.064 -0.896 RESID 85 (R): 1.970 -0.294 -0.636 1.136 0.273 0.623 RESID 86 (R): -2.737 -0.244 0.385 0.394 0.906 0.140 RESID 87 (H): -2.019 0.047 0.895 0.100 0.762 -0.032 RESID 88 (L): 0.673 -0.534 1.072 0.116 1.466 0.118 RESID 89 (A): -3.851 0.613 0.366 -0.989 -0.271 0.600 RESID 90 (L): 1.666 0.225 0.067 0.451 0.003 -0.112 RESID 91 (Q): -1.836 0.409 -0.773 -2.562 -1.788 0.093 RESID 92 (G): 2.858 ----- 0.263 -1.363 ----- -0.689 RESID 93 (W): -7.384 ----- ----- 1.233 -1.142 0.200 RESID 94 (P): ----- 0.154 ----- -0.996 0.169 ----- RESID 95 (L): ----- -0.523 -2.977 -1.255 1.268 ----- RESID 96 (D): -3.822 0.395 -0.103 -2.818 -0.022 -0.540 RESID 97 (D): 8.001 -0.223 ----- 1.822 -3.557 -0.449 RESID 98 (P): ----- 0.885 0.902 0.067 0.247 ----- RESID 99 (R): 0.313 -0.486 0.712 -1.579 -0.074 -0.060 RESID 100 (D): 1.759 -0.223 0.645 0.891 -0.763 0.439 RESID 101 (G): -4.296 ----- ----- 0.411 ----- -0.169 RESID 102 (E): -1.779 -0.263 ----- 1.034 -2.350 0.441 RESID 103 (E): -1.843 0.034 ----- 0.070 0.229 -0.010 RESID 104 (P): ----- 0.110 0.581 -0.288 -0.173 ----- RESID 105 (D): 2.632 -0.227 0.308 0.190 -0.035 0.821 RESID 106 (G): -0.816 ----- -0.828 -0.665 ----- -0.236 RESID 107 (E): 1.537 -0.129 0.357 0.290 -0.290 -0.160 RESID 108 (S): 2.644 -0.075 -0.057 0.227 -0.109 0.736 RESID 109 (G): 3.175 ----- 0.482 -0.183 ----- -0.115 RESID 110 (G): 1.503 ----- ----- 0.171 ----- 0.226 RESID 111 (P): ----- -0.061 0.077 -0.129 4.033 ----- DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 95 Average Difference: 0.087 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 112 Average Difference: 0.004 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 83 Average Difference: -0.053 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 109 Average Difference: -0.009 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 100 Average Difference: 0.012 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 95 Average Difference: -0.074 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.587 -0.157 RESID 2 (P): C 177.600 177.600 176.574 1.026 RESID 2 (P): CA 63.300 63.300 62.531 0.769 RESID 2 (P): CB 32.300 32.300 32.517 -0.217 RESID 3 (G): N 110.000 110.000 108.173 1.827 RESID 3 (G): C 174.200 174.200 173.633 0.567 RESID 3 (G): CA 45.400 45.400 44.981 0.419 RESID 3 (G): H 8.700 8.700 8.582 0.118 RESID 4 (S): N 115.400 115.400 115.256 0.144 RESID 4 (S): HA 4.440 4.440 4.888 -0.448 RESID 4 (S): C 174.800 174.800 173.904 0.896 RESID 4 (S): CA 58.400 58.400 56.889 1.511 RESID 4 (S): CB 63.800 63.800 65.775 -1.975 RESID 4 (S): H 8.210 8.210 7.784 0.426 RESID 5 (M): N 122.200 122.200 120.263 1.937 RESID 5 (M): HA 4.510 4.510 4.786 -0.276 RESID 5 (M): CA 55.600 55.600 55.280 0.320 RESID 5 (M): CB 32.900 32.900 34.320 -1.420 RESID 5 (M): H 8.570 8.570 9.224 -0.654 RESID 6 (V): N 120.000 120.000 117.988 2.012 RESID 6 (V): HA 4.050 4.050 4.210 -0.160 RESID 6 (V): C 175.700 175.700 176.013 -0.313 RESID 6 (V): CA 62.700 62.700 61.614 1.086 RESID 6 (V): CB 32.500 32.500 31.467 1.033 RESID 6 (V): H 8.150 8.150 7.767 0.383 RESID 7 (N): N 122.000 122.000 117.718 4.282 RESID 7 (N): HA 4.660 4.660 4.540 0.120 RESID 7 (N): C 175.200 175.200 176.919 -1.719 RESID 7 (N): CA 53.200 53.200 54.087 -0.888 RESID 7 (N): CB 38.900 38.900 39.835 -0.935 RESID 7 (N): H 8.010 8.010 8.362 -0.352 RESID 8 (A): N 126.500 126.500 124.345 2.155 RESID 8 (A): C 180.200 180.200 179.452 0.748 RESID 8 (A): CA 55.500 55.500 55.100 0.400 RESID 8 (A): CB 18.400 18.400 18.823 -0.423 RESID 8 (A): H 9.020 9.020 8.667 0.353 RESID 9 (F): N 121.300 121.300 119.488 1.812 RESID 9 (F): HA 4.290 4.290 4.108 0.182 RESID 9 (F): C 177.200 177.200 177.126 0.074 RESID 9 (F): CA 61.300 61.300 61.533 -0.233 RESID 9 (F): CB 39.200 39.200 38.899 0.301 RESID 9 (F): H 8.570 8.570 7.975 0.595 RESID 10 (L): N 117.200 117.200 119.524 -2.324 RESID 10 (L): HA 3.700 3.700 4.114 -0.414 RESID 10 (L): C 179.700 179.700 179.308 0.392 RESID 10 (L): CA 57.600 57.600 58.090 -0.490 RESID 10 (L): CB 40.700 40.700 40.537 0.163 RESID 10 (L): H 8.150 8.150 8.101 0.049 RESID 11 (A): N 121.500 121.500 121.678 -0.178 RESID 11 (A): HA 4.020 4.020 3.937 0.083 RESID 11 (A): C 180.900 180.900 179.339 1.561 RESID 11 (A): CA 55.000 55.000 55.258 -0.258 RESID 11 (A): CB 18.000 18.000 18.069 -0.069 RESID 11 (A): H 8.460 8.460 8.461 -0.001 RESID 12 (K): N 120.700 120.700 119.404 1.296 RESID 12 (K): HA 4.050 4.050 3.996 0.054 RESID 12 (K): C 179.700 179.700 178.884 0.816 RESID 12 (K): CA 59.200 59.200 59.472 -0.272 RESID 12 (K): CB 31.600 31.600 32.335 -0.735 RESID 12 (K): H 7.820 7.820 7.775 0.045 RESID 13 (I): N 120.100 120.100 119.430 0.670 RESID 13 (I): HA 3.690 3.690 3.847 -0.157 RESID 13 (I): C 178.100 178.100 178.211 -0.111 RESID 13 (I): CA 63.000 63.000 63.875 -0.875 RESID 13 (I): CB 35.400 35.400 36.701 -1.301 RESID 13 (I): H 7.640 7.640 7.897 -0.257 RESID 14 (A): N 122.700 122.700 122.394 0.306 RESID 14 (A): HA 3.860 3.860 3.982 -0.122 RESID 14 (A): C 179.000 179.000 179.555 -0.555 RESID 14 (A): CA 56.000 56.000 55.514 0.486 RESID 14 (A): CB 18.000 18.000 18.070 -0.070 RESID 14 (A): H 8.680 8.680 8.437 0.243 RESID 15 (A): N 118.700 118.700 121.262 -2.562 RESID 15 (A): HA 4.090 4.090 4.129 -0.039 RESID 15 (A): C 180.400 180.400 179.205 1.195 RESID 15 (A): CA 55.000 55.000 54.758 0.242 RESID 15 (A): CB 17.700 17.700 18.326 -0.625 RESID 15 (A): H 8.070 8.070 8.253 -0.183 RESID 16 (W): N 122.900 122.900 121.464 1.436 RESID 16 (W): HA 4.560 4.560 4.264 0.296 RESID 16 (W): C 178.400 178.400 177.871 0.529 RESID 16 (W): CA 59.600 59.600 61.363 -1.763 RESID 16 (W): CB 28.300 28.300 29.056 -0.756 RESID 16 (W): H 7.820 7.820 8.211 -0.391 RESID 17 (L): N 120.400 120.400 118.827 1.573 RESID 17 (L): HA 3.610 3.610 3.293 0.317 RESID 17 (L): C 179.000 179.000 178.755 0.245 RESID 17 (L): CA 57.900 57.900 57.649 0.251 RESID 17 (L): CB 42.000 42.000 41.630 0.370 RESID 17 (L): H 8.630 8.630 8.325 0.305 RESID 18 (N): N 116.200 116.200 116.832 -0.632 RESID 18 (N): HA 4.310 4.310 4.512 -0.202 RESID 18 (N): C 177.100 177.100 176.893 0.207 RESID 18 (N): CA 55.600 55.600 55.852 -0.252 RESID 18 (N): CB 39.200 39.200 38.959 0.241 RESID 18 (N): H 8.350 8.350 8.452 -0.102 RESID 19 (A): N 119.600 119.600 120.002 -0.402 RESID 19 (A): HA 4.090 4.090 4.175 -0.085 RESID 19 (A): C 180.100 180.100 178.970 1.130 RESID 19 (A): CA 54.200 54.200 54.238 -0.038 RESID 19 (A): CB 17.600 17.600 18.598 -0.998 RESID 19 (A): H 7.920 7.920 8.200 -0.280 RESID 20 (G): N 103.500 103.500 104.858 -1.358 RESID 20 (G): C 173.800 173.800 173.767 0.033 RESID 20 (G): CA 45.800 45.800 45.220 0.580 RESID 20 (G): H 7.700 7.700 7.551 0.149 RESID 21 (Y): N 119.900 119.900 118.152 1.748 RESID 21 (Y): HA 5.170 5.170 4.942 0.228 RESID 21 (Y): CA 56.400 56.400 54.929 1.471 RESID 21 (Y): CB 37.800 37.800 38.327 -0.527 RESID 21 (Y): H 7.980 7.980 7.855 0.125 RESID 22 (P): HA 4.500 4.500 4.413 0.087 RESID 22 (P): C 178.700 178.700 177.250 1.450 RESID 22 (P): CA 65.000 65.000 64.560 0.440 RESID 22 (P): CB 32.000 32.000 31.975 0.025 RESID 23 (E): N 116.300 116.300 118.706 -2.406 RESID 23 (E): HA 4.570 4.570 4.313 0.257 RESID 23 (E): C 176.300 176.300 176.491 -0.191 RESID 23 (E): CA 54.600 54.600 56.345 -1.745 RESID 23 (E): CB 29.500 29.500 30.194 -0.694 RESID 23 (E): H 8.680 8.680 8.476 0.204 RESID 24 (G): N 108.100 108.100 107.217 0.883 RESID 24 (G): C 173.100 173.100 172.564 0.536 RESID 24 (G): CA 42.900 42.900 44.504 -1.604 RESID 24 (G): H 7.230 7.230 7.918 -0.688 RESID 25 (V): N 121.500 121.500 119.693 1.807 RESID 25 (V): HA 3.590 3.590 3.938 -0.348 RESID 25 (V): CA 59.300 59.300 58.374 0.926 RESID 25 (V): CB 32.100 32.100 32.611 -0.512 RESID 25 (V): H 8.050 8.050 7.862 0.188 RESID 26 (P): HA 4.320 4.320 4.484 -0.164 RESID 26 (P): C 177.600 177.600 178.137 -0.537 RESID 26 (P): CA 62.900 62.900 62.547 0.353 RESID 26 (P): CB 33.100 33.100 33.092 0.008 RESID 27 (G): N 109.000 109.000 109.260 -0.260 RESID 27 (G): CA 49.100 49.100 47.800 1.300 RESID 27 (G): H 8.930 8.930 8.819 0.111 RESID 28 (P): HA 4.390 4.390 4.281 0.109 RESID 28 (P): C 175.800 175.800 176.272 -0.472 RESID 28 (P): CA 64.400 64.400 64.368 0.032 RESID 28 (P): CB 31.900 31.900 31.506 0.394 RESID 29 (D): N 115.000 115.000 115.876 -0.876 RESID 29 (D): HA 4.490 4.490 4.778 -0.288 RESID 29 (D): C 177.000 177.000 177.768 -0.768 RESID 29 (D): CA 53.900 53.900 55.733 -1.833 RESID 29 (D): CB 40.700 40.700 41.604 -0.904 RESID 29 (D): H 7.760 7.760 7.822 -0.062 RESID 30 (R): N 119.900 119.900 121.668 -1.768 RESID 30 (R): HA 3.570 3.570 3.843 -0.273 RESID 30 (R): C 176.500 176.500 178.379 -1.879 RESID 30 (R): CA 61.900 61.900 60.114 1.786 RESID 30 (R): CB 30.500 30.500 30.343 0.157 RESID 30 (R): H 7.460 7.460 8.115 -0.655 RESID 31 (V): N 117.600 117.600 119.824 -2.224 RESID 31 (V): HA 3.820 3.820 3.866 -0.046 RESID 31 (V): CA 68.700 68.700 68.485 0.215 RESID 31 (V): CB 28.800 28.800 29.441 -0.641 RESID 31 (V): H 9.080 9.080 8.210 0.870 RESID 32 (P): C 177.000 177.000 178.707 -1.707 RESID 32 (P): CA 65.200 65.200 65.921 -0.721 RESID 32 (P): CB 30.800 30.800 31.160 -0.360 RESID 33 (L): N 115.200 115.200 120.922 -5.722 RESID 33 (L): HA 4.120 4.120 4.113 0.007 RESID 33 (L): C 178.600 178.600 178.596 0.004 RESID 33 (L): CA 58.400 58.400 58.083 0.317 RESID 33 (L): CB 41.500 41.500 41.353 0.147 RESID 33 (L): H 8.010 8.010 8.129 -0.119 RESID 34 (L): N 120.400 120.400 119.006 1.394 RESID 34 (L): HA 3.930 3.930 4.084 -0.154 RESID 34 (L): CA 58.100 58.100 57.468 0.632 RESID 34 (L): CB 40.900 40.900 40.268 0.632 RESID 34 (L): H 8.220 8.220 8.332 -0.112 RESID 35 (A): N 123.100 123.100 122.605 0.495 RESID 35 (A): HA 4.040 4.040 4.024 0.016 RESID 35 (A): C 179.500 179.500 179.612 -0.112 RESID 35 (A): CA 55.500 55.500 55.236 0.264 RESID 35 (A): CB 17.900 17.900 18.346 -0.446 RESID 35 (A): H 8.560 8.560 8.001 0.559 RESID 36 (L): N 117.600 117.600 118.820 -1.220 RESID 36 (L): HA 4.120 4.120 4.259 -0.139 RESID 36 (L): C 180.100 180.100 179.167 0.933 RESID 36 (L): CA 58.200 58.200 57.394 0.806 RESID 36 (L): CB 42.800 42.800 41.690 1.110 RESID 36 (L): H 7.850 7.850 8.043 -0.193 RESID 37 (L): N 116.700 116.700 120.475 -3.775 RESID 37 (L): HA 4.100 4.100 4.033 0.067 RESID 37 (L): C 180.100 180.100 178.290 1.810 RESID 37 (L): CA 58.300 58.300 58.240 0.059 RESID 37 (L): CB 42.200 42.200 42.348 -0.148 RESID 37 (L): H 8.730 8.730 8.347 0.383 RESID 38 (T): N 110.600 110.600 108.111 2.489 RESID 38 (T): HA 4.440 4.440 4.074 0.366 RESID 38 (T): C 175.100 175.100 175.783 -0.683 RESID 38 (T): CA 64.200 64.200 64.058 0.142 RESID 38 (T): CB 70.000 70.000 68.775 1.225 RESID 38 (T): H 8.660 8.660 8.273 0.387 RESID 39 (R): N 118.000 118.000 120.620 -2.620 RESID 39 (R): HA 4.280 4.280 4.096 0.184 RESID 39 (R): C 177.300 177.300 177.703 -0.403 RESID 39 (R): CA 58.300 58.300 58.586 -0.286 RESID 39 (R): CB 30.200 30.200 30.219 -0.019 RESID 39 (R): H 7.180 7.180 7.540 -0.360 RESID 40 (R): N 114.400 114.400 116.252 -1.852 RESID 40 (R): C 174.800 174.800 176.876 -2.076 RESID 40 (R): CA 55.300 55.300 56.377 -1.077 RESID 40 (R): CB 34.600 34.600 31.564 3.036 RESID 40 (R): H 7.520 7.520 7.576 -0.056 RESID 41 (L): N 119.400 119.400 121.357 -1.957 RESID 41 (L): C 177.100 177.100 177.804 -0.704 RESID 41 (L): CA 53.700 53.700 55.794 -2.094 RESID 41 (L): CB 44.400 44.400 42.164 2.236 RESID 41 (L): H 8.380 8.380 7.535 0.845 RESID 42 (T): N 112.000 112.000 116.045 -4.045 RESID 42 (T): HA 4.440 4.440 4.320 0.120 RESID 42 (T): C 175.800 175.800 175.558 0.242 RESID 42 (T): CA 60.500 60.500 61.243 -0.743 RESID 42 (T): CB 70.800 70.800 70.195 0.605 RESID 42 (T): H 9.330 9.330 8.930 0.400 RESID 43 (N): N 119.900 119.900 120.404 -0.504 RESID 43 (N): HA 4.250 4.250 4.339 -0.089 RESID 43 (N): C 177.900 177.900 177.335 0.565 RESID 43 (N): CA 56.700 56.700 56.997 -0.297 RESID 43 (N): CB 37.200 37.200 38.260 -1.060 RESID 43 (N): H 9.140 9.140 8.792 0.348 RESID 44 (D): N 118.000 118.000 119.602 -1.602 RESID 44 (D): HA 4.400 4.400 4.389 0.011 RESID 44 (D): C 179.600 179.600 178.179 1.421 RESID 44 (D): CB 40.300 40.300 40.723 -0.423 RESID 44 (D): H 8.360 8.360 8.662 -0.302 RESID 45 (E): N 122.600 122.600 120.258 2.342 RESID 45 (E): HA 3.970 3.970 4.067 -0.097 RESID 45 (E): CA 59.400 59.400 59.106 0.294 RESID 45 (E): CB 30.300 30.300 29.823 0.477 RESID 45 (E): H 7.850 7.850 7.637 0.213 RESID 46 (I): N 118.900 118.900 120.773 -1.873 RESID 46 (I): HA 3.430 3.430 3.764 -0.334 RESID 46 (I): CA 66.000 66.000 64.242 1.758 RESID 46 (I): CB 37.700 37.700 37.755 -0.055 RESID 46 (I): H 8.290 8.290 8.300 -0.010 RESID 47 (K): N 118.900 118.900 119.299 -0.399 RESID 47 (K): HA 3.870 3.870 3.927 -0.057 RESID 47 (K): C 178.400 178.400 178.805 -0.405 RESID 47 (K): CA 60.300 60.300 59.827 0.473 RESID 47 (K): CB 32.600 32.600 32.177 0.423 RESID 47 (K): H 8.290 8.290 8.178 0.112 RESID 48 (A): N 121.100 121.100 122.634 -1.534 RESID 48 (A): HA 4.170 4.170 4.008 0.162 RESID 48 (A): CA 55.100 55.100 55.167 -0.067 RESID 48 (A): CB 18.000 18.000 18.132 -0.132 RESID 48 (A): H 7.710 7.710 8.032 -0.322 RESID 49 (I): N 119.900 119.900 117.755 2.145 RESID 49 (I): HA 3.650 3.650 3.764 -0.114 RESID 49 (I): C 177.300 177.300 177.979 -0.679 RESID 49 (I): CA 65.000 65.000 63.370 1.630 RESID 49 (I): CB 38.100 38.100 36.368 1.732 RESID 49 (I): H 8.130 8.130 8.240 -0.110 RESID 50 (A): N 122.000 122.000 122.880 -0.880 RESID 50 (A): HA 3.860 3.860 4.019 -0.159 RESID 50 (A): C 179.800 179.800 179.864 -0.064 RESID 50 (A): CA 55.700 55.700 55.461 0.239 RESID 50 (A): CB 17.900 17.900 18.086 -0.186 RESID 50 (A): H 8.730 8.730 7.713 1.017 RESID 51 (E): N 116.900 116.900 118.059 -1.159 RESID 51 (E): HA 4.020 4.020 3.936 0.084 RESID 51 (E): CA 59.400 59.400 59.390 0.010 RESID 51 (E): CB 29.500 29.500 29.245 0.255 RESID 51 (E): H 8.220 8.220 8.540 -0.320 RESID 52 (D): N 120.300 120.300 120.494 -0.194 RESID 52 (D): HA 4.390 4.390 4.487 -0.097 RESID 52 (D): C 178.900 178.900 179.172 -0.272 RESID 52 (D): CA 57.500 57.500 57.115 0.384 RESID 52 (D): CB 42.500 42.500 40.881 1.619 RESID 52 (D): H 7.700 7.700 8.008 -0.308 RESID 53 (L): N 118.300 118.300 120.415 -2.115 RESID 53 (L): HA 3.730 3.730 3.976 -0.246 RESID 53 (L): C 179.000 179.000 178.765 0.235 RESID 53 (L): CA 57.500 57.500 57.814 -0.314 RESID 53 (L): CB 41.100 41.100 42.013 -0.913 RESID 53 (L): H 8.290 8.290 8.268 0.022 RESID 54 (E): N 118.700 118.700 117.415 1.285 RESID 54 (E): HA 4.220 4.220 4.068 0.152 RESID 54 (E): C 178.200 178.200 178.132 0.068 RESID 54 (E): CA 58.700 58.700 59.114 -0.414 RESID 54 (E): CB 29.900 29.900 28.875 1.025 RESID 54 (E): H 8.070 8.070 8.711 -0.641 RESID 55 (K): N 117.700 117.700 117.612 0.088 RESID 55 (K): HA 4.150 4.150 4.179 -0.029 RESID 55 (K): CA 58.300 58.300 58.187 0.113 RESID 55 (K): CB 32.700 32.700 32.498 0.202 RESID 55 (K): H 7.750 7.750 7.475 0.275 RESID 56 (R): N 117.100 117.100 117.069 0.031 RESID 56 (R): HA 4.270 4.270 4.230 0.040 RESID 56 (R): CA 56.800 56.800 56.677 0.123 RESID 56 (R): CB 31.000 31.000 31.169 -0.169 RESID 56 (R): H 8.270 8.270 7.738 0.532 RESID 57 (A): HA 4.360 4.360 4.136 0.224 RESID 57 (A): CA 52.100 52.100 52.045 0.054 RESID 57 (A): CB 19.200 19.200 20.292 -1.092 RESID 58 (H): HA 4.510 4.510 4.360 0.150 RESID 58 (H): CA 56.200 56.200 55.793 0.407 RESID 58 (H): CB 27.300 27.300 29.482 -2.182 RESID 59 (F): N 120.400 120.400 116.794 3.606 RESID 59 (F): C 175.500 175.500 174.480 1.020 RESID 59 (F): CA 57.200 57.200 57.795 -0.595 RESID 59 (F): CB 39.300 39.300 36.276 3.024 RESID 59 (F): H 7.710 7.710 8.400 -0.690 RESID 60 (D): N 120.800 120.800 118.067 2.733 RESID 60 (D): HA 4.490 4.490 4.510 -0.020 RESID 60 (D): CA 54.300 54.300 54.626 -0.326 RESID 60 (D): CB 41.100 41.100 41.363 -0.263 RESID 60 (D): H 8.180 8.180 8.039 0.141 RESID 61 (H): N 118.300 118.300 119.012 -0.712 RESID 61 (H): HA 4.390 4.390 4.596 -0.206 RESID 61 (H): CA 56.700 56.700 56.597 0.103 RESID 61 (H): CB 28.800 28.800 29.421 -0.621 RESID 61 (H): H 8.550 8.550 8.519 0.031 RESID 62 (I): HA 4.010 4.010 4.279 -0.269 RESID 62 (I): C 173.800 173.800 175.505 -1.705 RESID 62 (I): CA 66.500 66.500 60.179 6.321 RESID 62 (I): CB 40.100 40.100 37.830 2.270 RESID 63 (D): N 125.100 125.100 121.321 3.779 RESID 63 (D): HA 4.600 4.600 4.335 0.265 RESID 63 (D): CA 52.800 52.800 55.274 -2.474 RESID 63 (D): CB 40.500 40.500 42.047 -1.548 RESID 63 (D): H 8.360 8.360 7.683 0.677 RESID 64 (I): HA 3.670 3.670 3.945 -0.275 RESID 64 (I): C 177.000 177.000 176.918 0.082 RESID 64 (I): CA 62.100 62.100 63.123 -1.023 RESID 64 (I): CB 36.600 36.600 38.374 -1.774 RESID 65 (G): N 107.600 107.600 107.734 -0.134 RESID 65 (G): C 177.000 177.000 175.763 1.237 RESID 65 (G): CA 47.300 47.300 46.847 0.453 RESID 65 (G): H 8.440 8.440 7.793 0.647 RESID 66 (V): N 121.800 121.800 122.035 -0.235 RESID 66 (V): HA 3.760 3.760 3.716 0.044 RESID 66 (V): C 178.500 178.500 177.206 1.294 RESID 66 (V): CA 65.600 65.600 64.776 0.824 RESID 66 (V): CB 32.000 32.000 32.076 -0.076 RESID 66 (V): H 7.550 7.550 8.291 -0.741 RESID 67 (L): N 120.900 120.900 119.278 1.622 RESID 67 (L): HA 4.070 4.070 4.014 0.056 RESID 67 (L): C 179.000 179.000 179.224 -0.224 RESID 67 (L): CA 57.600 57.600 57.798 -0.199 RESID 67 (L): CB 42.300 42.300 40.562 1.738 RESID 67 (L): H 7.650 7.650 7.484 0.166 RESID 68 (I): N 118.900 118.900 117.734 1.166 RESID 68 (I): HA 3.710 3.710 3.769 -0.059 RESID 68 (I): C 179.500 179.500 178.429 1.071 RESID 68 (I): CA 65.200 65.200 64.974 0.226 RESID 68 (I): CB 37.500 37.500 37.438 0.062 RESID 68 (I): H 8.580 8.580 7.682 0.898 RESID 69 (T): N 118.100 118.100 114.703 3.397 RESID 69 (T): HA 3.940 3.940 4.025 -0.085 RESID 69 (T): C 176.200 176.200 176.185 0.015 RESID 69 (T): CA 66.600 66.600 65.901 0.699 RESID 69 (T): CB 68.500 68.500 68.465 0.035 RESID 69 (T): H 7.840 7.840 7.698 0.142 RESID 70 (Q): N 121.600 121.600 120.148 1.452 RESID 70 (Q): HA 4.110 4.110 4.158 -0.048 RESID 70 (Q): C 178.100 178.100 178.045 0.055 RESID 70 (Q): CA 59.100 59.100 58.546 0.554 RESID 70 (Q): CB 28.300 28.300 28.826 -0.527 RESID 70 (Q): H 8.100 8.100 7.368 0.732 RESID 71 (M): N 118.700 118.700 118.437 0.263 RESID 71 (M): HA 4.010 4.010 4.313 -0.303 RESID 71 (M): C 176.300 176.300 178.190 -1.890 RESID 71 (M): CA 58.100 58.100 59.190 -1.090 RESID 71 (M): CB 33.600 33.600 32.812 0.788 RESID 71 (M): H 8.350 8.350 8.653 -0.303 RESID 72 (T): N 111.600 111.600 110.924 0.676 RESID 72 (T): HA 3.940 3.940 4.142 -0.202 RESID 72 (T): C 175.800 175.800 175.492 0.308 RESID 72 (T): CA 65.300 65.300 64.846 0.454 RESID 72 (T): CB 69.100 69.100 69.289 -0.189 RESID 72 (T): H 7.840 7.840 7.836 0.004 RESID 73 (D): N 121.100 121.100 120.197 0.903 RESID 73 (D): HA 4.530 4.530 4.682 -0.152 RESID 73 (D): C 176.600 176.600 175.706 0.894 RESID 73 (D): CA 56.200 56.200 55.291 0.909 RESID 73 (D): CB 41.400 41.400 42.700 -1.300 RESID 73 (D): H 7.840 7.840 7.607 0.233 RESID 74 (E): N 121.100 121.100 119.277 1.823 RESID 74 (E): HA 4.340 4.340 4.597 -0.257 RESID 74 (E): C 173.800 173.800 175.397 -1.597 RESID 74 (E): CA 55.500 55.500 55.606 -0.106 RESID 74 (E): CB 30.600 30.600 31.167 -0.567 RESID 74 (E): H 7.980 7.980 8.450 -0.470 RESID 75 (M): N 125.800 125.800 125.861 -0.061 RESID 75 (M): HA 4.710 4.710 4.788 -0.078 RESID 75 (M): CA 53.800 53.800 54.715 -0.916 RESID 75 (M): CB 31.700 31.700 31.618 0.082 RESID 75 (M): H 8.380 8.380 8.521 -0.141 RESID 76 (P): HA 4.510 4.510 4.442 0.068 RESID 76 (P): C 175.700 175.700 176.218 -0.518 RESID 76 (P): CA 62.000 62.000 63.226 -1.226 RESID 76 (P): CB 31.800 31.800 32.308 -0.508 RESID 77 (R): N 119.700 119.700 118.940 0.760 RESID 77 (R): HA 4.270 4.270 4.644 -0.374 RESID 77 (R): CA 55.800 55.800 55.161 0.639 RESID 77 (R): CB 30.700 30.700 33.627 -2.927 RESID 77 (R): H 8.940 8.940 8.231 0.709 RESID 78 (E): N 124.700 124.700 124.419 0.281 RESID 78 (E): HA 3.960 3.960 3.980 -0.020 RESID 78 (E): C 179.000 179.000 178.050 0.950 RESID 78 (E): CA 59.800 59.800 60.093 -0.293 RESID 78 (E): CB 29.000 29.000 29.564 -0.564 RESID 78 (E): H 9.170 9.170 9.155 0.015 RESID 79 (E): N 116.800 116.800 119.085 -2.285 RESID 79 (E): HA 4.120 4.120 4.092 0.028 RESID 79 (E): C 179.100 179.100 178.552 0.548 RESID 79 (E): CA 59.700 59.700 59.468 0.232 RESID 79 (E): CB 29.000 29.000 29.021 -0.021 RESID 79 (E): H 9.660 9.660 8.816 0.844 RESID 80 (D): N 120.000 120.000 119.757 0.243 RESID 80 (D): HA 4.690 4.690 4.518 0.172 RESID 80 (D): C 177.300 177.300 178.456 -1.156 RESID 80 (D): CA 57.400 57.400 56.532 0.868 RESID 80 (D): CB 41.600 41.600 40.175 1.425 RESID 80 (D): H 7.310 7.310 8.284 -0.974 RESID 81 (I): N 120.100 120.100 120.322 -0.222 RESID 81 (I): HA 3.490 3.490 3.710 -0.220 RESID 81 (I): CA 66.300 66.300 65.787 0.513 RESID 81 (I): CB 38.300 38.300 38.011 0.289 RESID 81 (I): H 7.610 7.610 8.125 -0.515 RESID 82 (E): N 118.100 118.100 119.673 -1.573 RESID 82 (E): HA 4.280 4.280 4.075 0.205 RESID 82 (E): C 177.800 177.800 178.947 -1.147 RESID 82 (E): CA 58.000 58.000 59.638 -1.638 RESID 82 (E): CB 28.800 28.800 28.764 0.036 RESID 82 (E): H 8.550 8.550 8.711 -0.161 RESID 83 (R): N 119.900 119.900 119.992 -0.092 RESID 83 (R): HA 4.030 4.030 4.089 -0.059 RESID 83 (R): C 179.400 179.400 179.267 0.133 RESID 83 (R): CA 59.900 59.900 59.128 0.772 RESID 83 (R): CB 29.600 29.600 30.217 -0.617 RESID 83 (R): H 7.590 7.590 7.720 -0.130 RESID 84 (V): N 120.400 120.400 119.959 0.441 RESID 84 (V): HA 3.750 3.750 3.891 -0.141 RESID 84 (V): C 177.400 177.400 177.307 0.093 RESID 84 (V): CA 66.900 66.900 65.668 1.232 RESID 84 (V): CB 31.900 31.900 32.163 -0.263 RESID 84 (V): H 7.550 7.550 8.348 -0.798 RESID 85 (R): N 121.600 121.600 119.785 1.815 RESID 85 (R): HA 4.010 4.010 4.265 -0.255 RESID 85 (R): C 178.100 178.100 178.702 -0.602 RESID 85 (R): CA 60.900 60.900 59.858 1.042 RESID 85 (R): CB 30.200 30.200 29.929 0.271 RESID 85 (R): H 9.090 9.090 8.462 0.628 RESID 86 (R): N 115.600 115.600 118.845 -3.245 RESID 86 (R): HA 3.880 3.880 4.082 -0.202 RESID 86 (R): C 179.000 179.000 178.701 0.299 RESID 86 (R): CA 59.400 59.400 59.160 0.240 RESID 86 (R): CB 30.400 30.400 29.551 0.849 RESID 86 (R): H 8.660 8.660 8.571 0.089 RESID 87 (H): N 118.000 118.000 119.523 -1.523 RESID 87 (H): HA 4.360 4.360 4.382 -0.022 RESID 87 (H): C 178.400 178.400 177.467 0.933 RESID 87 (H): CA 59.600 59.600 59.307 0.293 RESID 87 (H): CB 30.700 30.700 29.933 0.767 RESID 87 (H): H 7.640 7.640 7.699 -0.059 RESID 88 (L): N 119.600 119.600 119.338 0.262 RESID 88 (L): HA 3.580 3.580 4.110 -0.530 RESID 88 (L): C 180.000 180.000 178.941 1.059 RESID 88 (L): CA 57.200 57.200 57.027 0.173 RESID 88 (L): CB 42.600 42.600 41.085 1.515 RESID 88 (L): H 8.650 8.650 8.384 0.266 RESID 89 (A): N 118.500 118.500 122.617 -4.117 RESID 89 (A): HA 5.360 5.360 4.652 0.708 RESID 89 (A): C 180.400 180.400 179.920 0.480 RESID 89 (A): CA 53.600 53.600 54.808 -1.208 RESID 89 (A): CB 18.100 18.100 18.441 -0.341 RESID 89 (A): H 8.870 8.870 8.321 0.549 RESID 90 (L): N 119.400 119.400 117.522 1.878 RESID 90 (L): HA 4.210 4.210 3.982 0.228 RESID 90 (L): C 179.100 179.100 179.094 0.006 RESID 90 (L): CA 57.500 57.500 57.051 0.449 RESID 90 (L): CB 41.700 41.700 41.530 0.170 RESID 90 (L): H 7.390 7.390 7.678 -0.288 RESID 91 (Q): N 114.500 114.500 116.171 -1.671 RESID 91 (Q): HA 4.700 4.700 4.357 0.343 RESID 91 (Q): C 175.800 175.800 176.762 -0.962 RESID 91 (Q): CA 54.500 54.500 56.074 -1.574 RESID 91 (Q): CB 28.100 28.100 29.959 -1.859 RESID 91 (Q): H 7.810 7.810 7.822 -0.012 RESID 92 (G): N 107.900 107.900 105.606 2.294 RESID 92 (G): C 172.100 172.100 171.523 0.577 RESID 92 (G): CA 44.000 44.000 44.919 -0.919 RESID 92 (G): H 7.710 7.710 8.208 -0.498 RESID 93 (W): N 114.200 114.200 122.003 -7.803 RESID 93 (W): CA 56.000 56.000 54.490 1.510 RESID 93 (W): CB 29.200 29.200 31.281 -2.081 RESID 93 (W): H 8.450 8.450 8.298 0.152 RESID 94 (P): HA 4.460 4.460 4.238 0.222 RESID 94 (P): CA 62.800 62.800 63.568 -0.768 RESID 94 (P): CB 31.600 31.600 31.183 0.417 RESID 95 (L): HA 3.500 3.500 4.023 -0.523 RESID 95 (L): C 175.000 175.000 178.236 -3.236 RESID 95 (L): CA 56.100 56.100 57.248 -1.148 RESID 95 (L): CB 42.100 42.100 40.963 1.137 RESID 96 (D): N 114.000 114.000 117.690 -3.690 RESID 96 (D): HA 4.950 4.950 4.777 0.173 RESID 96 (D): C 175.800 175.800 175.960 -0.160 RESID 96 (D): CA 54.000 54.000 54.268 -0.268 RESID 96 (D): CB 41.900 41.900 42.294 -0.394 RESID 96 (D): H 7.230 7.230 7.627 -0.397 RESID 97 (D): N 123.200 123.200 121.614 1.586 RESID 97 (D): HA 4.610 4.610 5.065 -0.455 RESID 97 (D): CA 53.500 53.500 52.304 1.196 RESID 97 (D): CB 38.700 38.700 42.669 -3.969 RESID 97 (D): H 7.420 7.420 7.668 -0.248 RESID 98 (P): HA 4.290 4.290 4.859 -0.569 RESID 98 (P): C 177.500 177.500 177.281 0.219 RESID 98 (P): CA 62.700 62.700 62.390 0.310 RESID 98 (P): CB 31.900 31.900 32.793 -0.893 RESID 99 (R): N 121.300 121.300 120.807 0.493 RESID 99 (R): HA 3.710 3.710 4.119 -0.409 RESID 99 (R): C 176.500 176.500 176.060 0.440 RESID 99 (R): CA 56.100 56.100 57.870 -1.770 RESID 99 (R): CB 30.500 30.500 30.126 0.374 RESID 99 (R): H 8.390 8.390 8.216 0.174 RESID 100 (D): N 119.600 119.600 119.468 0.132 RESID 100 (D): HA 4.500 4.500 4.676 -0.176 RESID 100 (D): C 177.000 177.000 175.280 1.720 RESID 100 (D): CA 54.700 54.700 53.420 1.280 RESID 100 (D): CB 40.900 40.900 42.201 -1.301 RESID 100 (D): H 8.260 8.260 7.742 0.518 RESID 101 (G): N 109.300 109.300 109.174 0.126 RESID 101 (G): CA 45.400 45.400 44.934 0.466 RESID 101 (G): H 8.450 8.450 8.208 0.242 RESID 102 (E): N 119.800 119.800 123.853 -4.053 RESID 102 (E): HA 4.310 4.310 4.141 0.169 RESID 102 (E): CA 56.000 56.000 57.348 -1.348 RESID 102 (E): CB 30.500 30.500 28.785 1.715 RESID 102 (E): H 8.140 8.140 8.600 -0.460 RESID 103 (E): N 123.000 123.000 124.369 -1.369 RESID 103 (E): HA 4.560 4.560 4.458 0.102 RESID 103 (E): CA 54.300 54.300 56.929 -2.629 RESID 103 (E): CB 29.600 29.600 28.994 0.606 RESID 103 (E): H 8.580 8.580 8.467 0.113 RESID 104 (P): HA 4.480 4.480 4.498 -0.018 RESID 104 (P): C 176.800 176.800 176.348 0.452 RESID 104 (P): CA 63.400 63.400 63.155 0.245 RESID 104 (P): CB 32.100 32.100 31.723 0.377 RESID 105 (D): N 120.400 120.400 121.877 -1.477 RESID 105 (D): HA 4.580 4.580 4.615 -0.035 RESID 105 (D): C 177.100 177.100 176.262 0.838 RESID 105 (D): CA 54.300 54.300 55.003 -0.703 RESID 105 (D): CB 41.400 41.400 38.889 2.511 RESID 105 (D): H 8.500 8.500 8.202 0.298 RESID 106 (G): N 109.300 109.300 108.776 0.524 RESID 106 (G): C 174.600 174.600 173.860 0.740 RESID 106 (G): CA 45.400 45.400 45.488 -0.088 RESID 106 (G): H 8.360 8.360 7.983 0.377 RESID 107 (E): N 120.400 120.400 121.317 -0.917 RESID 107 (E): HA 4.340 4.340 4.224 0.116 RESID 107 (E): C 177.100 177.100 176.160 0.940 RESID 107 (E): CA 56.500 56.500 56.425 0.075 RESID 107 (E): CB 30.200 30.200 29.814 0.386 RESID 107 (E): H 8.410 8.410 8.281 0.129 RESID 108 (S): N 116.600 116.600 120.689 -4.089 RESID 108 (S): HA 4.450 4.450 4.643 -0.193 RESID 108 (S): C 175.300 175.300 174.098 1.202 RESID 108 (S): CA 58.700 58.700 57.976 0.724 RESID 108 (S): CB 63.800 63.800 63.274 0.526 RESID 108 (S): H 8.460 8.460 8.523 -0.063 RESID 109 (G): N 110.800 110.800 112.960 -2.160 RESID 109 (G): C 174.500 174.500 172.923 1.577 RESID 109 (G): CA 45.300 45.300 44.573 0.727 RESID 109 (G): H 8.500 8.500 8.364 0.136 RESID 110 (G): N 108.800 108.800 107.235 1.565 RESID 110 (G): CA 44.400 44.400 45.074 -0.674 RESID 110 (G): H 8.140 8.140 8.238 -0.098 RESID 111 (P): HA 4.610 4.610 4.670 -0.060 RESID 111 (P): C 176.000 176.000 176.603 -0.603 RESID 111 (P): CA 62.600 62.600 62.713 -0.113 RESID 111 (P): CB 34.600 34.600 31.220 3.380 N HA C CA CB H RESID 3 (G): 1.827 ----- 0.567 0.419 ----- 0.118 RESID 4 (S): 0.144 -0.448 0.896 1.511 -1.975 0.426 RESID 5 (M): 1.937 -0.276 ----- 0.320 -1.420 -0.654 RESID 6 (V): 2.012 -0.160 -0.313 1.086 1.033 0.383 RESID 7 (N): 4.282 0.120 -1.719 -0.888 -0.935 -0.352 RESID 8 (A): 2.155 ----- 0.748 0.400 -0.423 0.353 RESID 9 (F): 1.812 0.182 0.074 -0.233 0.301 0.595 RESID 10 (L): -2.324 -0.414 0.392 -0.490 0.163 0.049 RESID 11 (A): -0.178 0.083 1.561 -0.258 -0.069 -0.001 RESID 12 (K): 1.296 0.054 0.816 -0.272 -0.735 0.045 RESID 13 (I): 0.670 -0.157 -0.111 -0.875 -1.301 -0.257 RESID 14 (A): 0.306 -0.122 -0.555 0.486 -0.070 0.243 RESID 15 (A): -2.562 -0.039 1.195 0.242 -0.625 -0.183 RESID 16 (W): 1.436 0.296 0.529 -1.763 -0.756 -0.391 RESID 17 (L): 1.573 0.317 0.245 0.251 0.370 0.305 RESID 18 (N): -0.632 -0.202 0.207 -0.252 0.241 -0.102 RESID 19 (A): -0.402 -0.085 1.130 -0.038 -0.998 -0.280 RESID 20 (G): -1.358 ----- 0.033 0.580 ----- 0.149 RESID 21 (Y): 1.748 0.228 ----- 1.471 -0.527 0.125 RESID 22 (P): ----- 0.087 1.450 0.440 0.025 ----- RESID 23 (E): -2.406 0.257 -0.191 -1.745 -0.694 0.204 RESID 24 (G): 0.883 ----- 0.536 -1.604 ----- -0.688 RESID 25 (V): 1.807 -0.348 ----- 0.926 -0.512 0.188 RESID 26 (P): ----- -0.164 -0.537 0.353 0.008 ----- RESID 27 (G): -0.260 ----- ----- 1.300 ----- 0.111 RESID 28 (P): ----- 0.109 -0.472 0.032 0.394 ----- RESID 29 (D): -0.876 -0.288 -0.768 -1.833 -0.904 -0.062 RESID 30 (R): -1.768 -0.273 -1.879 1.786 0.157 -0.655 RESID 31 (V): -2.224 -0.046 ----- 0.215 -0.641 0.870 RESID 32 (P): ----- ----- -1.707 -0.721 -0.360 ----- RESID 33 (L): -5.722 0.007 0.004 0.317 0.147 -0.119 RESID 34 (L): 1.394 -0.154 ----- 0.632 0.632 -0.112 RESID 35 (A): 0.495 0.016 -0.112 0.264 -0.446 0.559 RESID 36 (L): -1.220 -0.139 0.933 0.806 1.110 -0.193 RESID 37 (L): -3.775 0.067 1.810 0.059 -0.148 0.383 RESID 38 (T): 2.489 0.366 -0.683 0.142 1.225 0.387 RESID 39 (R): -2.620 0.184 -0.403 -0.286 -0.019 -0.360 RESID 40 (R): -1.852 ----- -2.076 -1.077 3.036 -0.056 RESID 41 (L): -1.957 ----- -0.704 -2.094 2.236 0.845 RESID 42 (T): -4.045 0.120 0.242 -0.743 0.605 0.400 RESID 43 (N): -0.504 -0.089 0.565 -0.297 -1.060 0.348 RESID 44 (D): -1.602 0.011 1.421 ----- -0.423 -0.302 RESID 45 (E): 2.342 -0.097 ----- 0.294 0.477 0.213 RESID 46 (I): -1.873 -0.334 ----- 1.758 -0.055 -0.010 RESID 47 (K): -0.399 -0.057 -0.405 0.473 0.423 0.112 RESID 48 (A): -1.534 0.162 ----- -0.067 -0.132 -0.322 RESID 49 (I): 2.145 -0.114 -0.679 1.630 1.732 -0.110 RESID 50 (A): -0.880 -0.159 -0.064 0.239 -0.186 1.017 RESID 51 (E): -1.159 0.084 ----- 0.010 0.255 -0.320 RESID 52 (D): -0.194 -0.097 -0.272 0.384 1.619 -0.308 RESID 53 (L): -2.115 -0.246 0.235 -0.314 -0.913 0.022 RESID 54 (E): 1.285 0.152 0.068 -0.414 1.025 -0.641 RESID 55 (K): 0.088 -0.029 ----- 0.113 0.202 0.275 RESID 56 (R): 0.031 0.040 ----- 0.123 -0.169 0.532 RESID 57 (A): ----- 0.224 ----- 0.054 -1.092 ----- RESID 58 (H): ----- 0.150 ----- 0.407 -2.182 ----- RESID 59 (F): 3.606 ----- 1.020 -0.595 3.024 -0.690 RESID 60 (D): 2.733 -0.020 ----- -0.326 -0.263 0.141 RESID 61 (H): -0.712 -0.206 ----- 0.103 -0.621 0.031 RESID 62 (I): ----- -0.269 -1.705 6.321 2.270 ----- RESID 63 (D): 3.779 0.265 ----- -2.474 -1.548 0.677 RESID 64 (I): ----- -0.275 0.082 -1.023 -1.774 ----- RESID 65 (G): -0.134 ----- 1.237 0.453 ----- 0.647 RESID 66 (V): -0.235 0.044 1.294 0.824 -0.076 -0.741 RESID 67 (L): 1.622 0.056 -0.224 -0.199 1.738 0.166 RESID 68 (I): 1.166 -0.059 1.071 0.226 0.062 0.898 RESID 69 (T): 3.397 -0.085 0.015 0.699 0.035 0.142 RESID 70 (Q): 1.452 -0.048 0.055 0.554 -0.527 0.732 RESID 71 (M): 0.263 -0.303 -1.890 -1.090 0.788 -0.303 RESID 72 (T): 0.676 -0.202 0.308 0.454 -0.189 0.004 RESID 73 (D): 0.903 -0.152 0.894 0.909 -1.300 0.233 RESID 74 (E): 1.823 -0.257 -1.597 -0.106 -0.567 -0.470 RESID 75 (M): -0.061 -0.078 ----- -0.916 0.082 -0.141 RESID 76 (P): ----- 0.068 -0.518 -1.226 -0.508 ----- RESID 77 (R): 0.760 -0.374 ----- 0.639 -2.927 0.709 RESID 78 (E): 0.281 -0.020 0.950 -0.293 -0.564 0.015 RESID 79 (E): -2.285 0.028 0.548 0.232 -0.021 0.844 RESID 80 (D): 0.243 0.172 -1.156 0.868 1.425 -0.974 RESID 81 (I): -0.222 -0.220 ----- 0.513 0.289 -0.515 RESID 82 (E): -1.573 0.205 -1.147 -1.638 0.036 -0.161 RESID 83 (R): -0.092 -0.059 0.133 0.772 -0.617 -0.130 RESID 84 (V): 0.441 -0.141 0.093 1.232 -0.263 -0.798 RESID 85 (R): 1.815 -0.255 -0.602 1.042 0.271 0.628 RESID 86 (R): -3.245 -0.202 0.299 0.240 0.849 0.089 RESID 87 (H): -1.523 -0.022 0.933 0.293 0.767 -0.059 RESID 88 (L): 0.262 -0.530 1.059 0.173 1.515 0.266 RESID 89 (A): -4.117 0.708 0.480 -1.208 -0.341 0.549 RESID 90 (L): 1.878 0.228 0.006 0.449 0.170 -0.288 RESID 91 (Q): -1.671 0.343 -0.962 -1.574 -1.859 -0.012 RESID 92 (G): 2.294 ----- 0.577 -0.919 ----- -0.498 RESID 93 (W): -7.803 ----- ----- 1.510 -2.081 0.152 RESID 94 (P): ----- 0.222 ----- -0.768 0.417 ----- RESID 95 (L): ----- -0.523 -3.236 -1.148 1.137 ----- RESID 96 (D): -3.690 0.173 -0.160 -0.268 -0.394 -0.397 RESID 97 (D): 1.586 -0.455 ----- 1.196 -3.969 -0.248 RESID 98 (P): ----- -0.569 0.219 0.310 -0.893 ----- RESID 99 (R): 0.493 -0.409 0.440 -1.770 0.374 0.174 RESID 100 (D): 0.132 -0.176 1.720 1.280 -1.301 0.518 RESID 101 (G): 0.126 ----- ----- 0.466 ----- 0.242 RESID 102 (E): -4.053 0.169 ----- -1.348 1.715 -0.460 RESID 103 (E): -1.369 0.102 ----- -2.629 0.606 0.113 RESID 104 (P): ----- -0.018 0.452 0.245 0.377 ----- RESID 105 (D): -1.477 -0.035 0.838 -0.703 2.511 0.298 RESID 106 (G): 0.524 ----- 0.740 -0.088 ----- 0.377 RESID 107 (E): -0.917 0.116 0.940 0.075 0.386 0.129 RESID 108 (S): -4.089 -0.193 1.202 0.724 0.526 -0.063 RESID 109 (G): -2.160 ----- 1.577 0.727 ----- 0.136 RESID 110 (G): 1.565 ----- ----- -0.674 ----- -0.098 RESID 111 (P): ----- -0.060 -0.603 -0.113 3.380 ----- DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 95 Average Difference: 0.209 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 112 Average Difference: 0.036 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 83 Average Difference: -0.101 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 109 Average Difference: -0.041 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 100 Average Difference: 0.004 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 95 Average Difference: -0.049 +/- 0.419 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.459 -0.029 RESID 2 (P): C 177.600 177.600 176.138 1.462 RESID 2 (P): CA 63.300 63.300 62.539 0.761 RESID 2 (P): CB 32.300 32.300 32.537 -0.237 RESID 3 (G): N 110.000 110.000 107.776 2.224 RESID 3 (G): C 174.200 174.200 174.461 -0.261 RESID 3 (G): CA 45.400 45.400 45.602 -0.202 RESID 3 (G): H 8.700 8.700 8.514 0.186 RESID 4 (S): N 115.400 115.400 119.165 -3.765 RESID 4 (S): HA 4.440 4.440 4.768 -0.328 RESID 4 (S): C 174.800 174.800 174.090 0.710 RESID 4 (S): CA 58.400 58.400 57.803 0.597 RESID 4 (S): CB 63.800 63.800 61.848 1.952 RESID 4 (S): H 8.210 8.210 8.362 -0.152 RESID 5 (M): N 122.200 122.200 120.969 1.231 RESID 5 (M): HA 4.510 4.510 5.272 -0.762 RESID 5 (M): CA 55.600 55.600 54.248 1.353 RESID 5 (M): CB 32.900 32.900 34.716 -1.816 RESID 5 (M): H 8.570 8.570 7.888 0.682 RESID 6 (V): N 120.000 120.000 116.268 3.732 RESID 6 (V): HA 4.050 4.050 4.426 -0.376 RESID 6 (V): C 175.700 175.700 174.905 0.795 RESID 6 (V): CA 62.700 62.700 59.808 2.892 RESID 6 (V): CB 32.500 32.500 33.203 -0.703 RESID 6 (V): H 8.150 8.150 8.066 0.084 RESID 7 (N): N 122.000 122.000 118.837 3.163 RESID 7 (N): HA 4.660 4.660 4.559 0.101 RESID 7 (N): C 175.200 175.200 177.056 -1.856 RESID 7 (N): CA 53.200 53.200 53.551 -0.351 RESID 7 (N): CB 38.900 38.900 39.709 -0.809 RESID 7 (N): H 8.010 8.010 8.240 -0.230 RESID 8 (A): N 126.500 126.500 128.041 -1.541 RESID 8 (A): C 180.200 180.200 179.581 0.619 RESID 8 (A): CA 55.500 55.500 55.172 0.328 RESID 8 (A): CB 18.400 18.400 18.743 -0.343 RESID 8 (A): H 9.020 9.020 8.689 0.331 RESID 9 (F): N 121.300 121.300 120.440 0.860 RESID 9 (F): HA 4.290 4.290 4.022 0.268 RESID 9 (F): C 177.200 177.200 177.124 0.076 RESID 9 (F): CA 61.300 61.300 61.984 -0.684 RESID 9 (F): CB 39.200 39.200 39.064 0.136 RESID 9 (F): H 8.570 8.570 8.122 0.448 RESID 10 (L): N 117.200 117.200 119.277 -2.077 RESID 10 (L): HA 3.700 3.700 3.856 -0.156 RESID 10 (L): C 179.700 179.700 178.937 0.763 RESID 10 (L): CA 57.600 57.600 57.700 -0.100 RESID 10 (L): CB 40.700 40.700 40.542 0.158 RESID 10 (L): H 8.150 8.150 7.841 0.309 RESID 11 (A): N 121.500 121.500 122.237 -0.737 RESID 11 (A): HA 4.020 4.020 3.892 0.128 RESID 11 (A): C 180.900 180.900 179.552 1.348 RESID 11 (A): CA 55.000 55.000 55.393 -0.393 RESID 11 (A): CB 18.000 18.000 18.072 -0.072 RESID 11 (A): H 8.460 8.460 8.838 -0.378 RESID 12 (K): N 120.700 120.700 118.891 1.809 RESID 12 (K): HA 4.050 4.050 4.030 0.020 RESID 12 (K): C 179.700 179.700 178.967 0.733 RESID 12 (K): CA 59.200 59.200 58.912 0.288 RESID 12 (K): CB 31.600 31.600 31.820 -0.220 RESID 12 (K): H 7.820 7.820 7.801 0.019 RESID 13 (I): N 120.100 120.100 119.784 0.316 RESID 13 (I): HA 3.690 3.690 3.839 -0.149 RESID 13 (I): C 178.100 178.100 178.088 0.012 RESID 13 (I): CA 63.000 63.000 63.576 -0.576 RESID 13 (I): CB 35.400 35.400 36.494 -1.094 RESID 13 (I): H 7.640 7.640 7.866 -0.226 RESID 14 (A): N 122.700 122.700 122.564 0.136 RESID 14 (A): HA 3.860 3.860 3.940 -0.080 RESID 14 (A): C 179.000 179.000 179.594 -0.594 RESID 14 (A): CA 56.000 56.000 55.460 0.540 RESID 14 (A): CB 18.000 18.000 18.008 -0.008 RESID 14 (A): H 8.680 8.680 8.370 0.310 RESID 15 (A): N 118.700 118.700 121.684 -2.984 RESID 15 (A): HA 4.090 4.090 4.028 0.062 RESID 15 (A): C 180.400 180.400 178.926 1.474 RESID 15 (A): CA 55.000 55.000 55.195 -0.195 RESID 15 (A): CB 17.700 17.700 18.523 -0.823 RESID 15 (A): H 8.070 8.070 8.134 -0.064 RESID 16 (W): N 122.900 122.900 121.054 1.846 RESID 16 (W): HA 4.560 4.560 4.223 0.337 RESID 16 (W): C 178.400 178.400 178.195 0.205 RESID 16 (W): CA 59.600 59.600 61.233 -1.633 RESID 16 (W): CB 28.300 28.300 29.170 -0.870 RESID 16 (W): H 7.820 7.820 8.361 -0.541 RESID 17 (L): N 120.400 120.400 119.250 1.150 RESID 17 (L): HA 3.610 3.610 3.237 0.373 RESID 17 (L): C 179.000 179.000 178.704 0.296 RESID 17 (L): CA 57.900 57.900 57.683 0.217 RESID 17 (L): CB 42.000 42.000 41.576 0.424 RESID 17 (L): H 8.630 8.630 8.429 0.201 RESID 18 (N): N 116.200 116.200 117.359 -1.159 RESID 18 (N): HA 4.310 4.310 4.351 -0.041 RESID 18 (N): C 177.100 177.100 176.887 0.213 RESID 18 (N): CA 55.600 55.600 56.061 -0.461 RESID 18 (N): CB 39.200 39.200 38.961 0.239 RESID 18 (N): H 8.350 8.350 8.303 0.047 RESID 19 (A): N 119.600 119.600 120.360 -0.760 RESID 19 (A): HA 4.090 4.090 4.250 -0.160 RESID 19 (A): C 180.100 180.100 178.936 1.164 RESID 19 (A): CA 54.200 54.200 54.050 0.150 RESID 19 (A): CB 17.600 17.600 18.508 -0.908 RESID 19 (A): H 7.920 7.920 8.129 -0.209 RESID 20 (G): N 103.500 103.500 105.209 -1.709 RESID 20 (G): C 173.800 173.800 173.872 -0.072 RESID 20 (G): CA 45.800 45.800 45.529 0.271 RESID 20 (G): H 7.700 7.700 7.478 0.222 RESID 21 (Y): N 119.900 119.900 117.334 2.566 RESID 21 (Y): HA 5.170 5.170 4.851 0.319 RESID 21 (Y): CA 56.400 56.400 54.954 1.446 RESID 21 (Y): CB 37.800 37.800 38.730 -0.930 RESID 21 (Y): H 7.980 7.980 7.854 0.126 RESID 22 (P): HA 4.500 4.500 4.481 0.019 RESID 22 (P): C 178.700 178.700 176.855 1.845 RESID 22 (P): CA 65.000 65.000 64.135 0.865 RESID 22 (P): CB 32.000 32.000 31.977 0.024 RESID 23 (E): N 116.300 116.300 117.422 -1.122 RESID 23 (E): HA 4.570 4.570 4.424 0.146 RESID 23 (E): C 176.300 176.300 176.558 -0.258 RESID 23 (E): CA 54.600 54.600 55.507 -0.907 RESID 23 (E): CB 29.500 29.500 29.169 0.331 RESID 23 (E): H 8.680 8.680 8.084 0.596 RESID 24 (G): N 108.100 108.100 109.624 -1.524 RESID 24 (G): C 173.100 173.100 173.432 -0.332 RESID 24 (G): CA 42.900 42.900 44.662 -1.762 RESID 24 (G): H 7.230 7.230 7.646 -0.416 RESID 25 (V): N 121.500 121.500 120.206 1.294 RESID 25 (V): HA 3.590 3.590 3.664 -0.074 RESID 25 (V): CA 59.300 59.300 58.996 0.304 RESID 25 (V): CB 32.100 32.100 31.209 0.891 RESID 25 (V): H 8.050 8.050 8.142 -0.092 RESID 26 (P): HA 4.320 4.320 4.490 -0.170 RESID 26 (P): C 177.600 177.600 177.857 -0.257 RESID 26 (P): CA 62.900 62.900 62.597 0.303 RESID 26 (P): CB 33.100 33.100 32.974 0.126 RESID 27 (G): N 109.000 109.000 109.768 -0.768 RESID 27 (G): CA 49.100 49.100 47.834 1.266 RESID 27 (G): H 8.930 8.930 8.838 0.092 RESID 28 (P): HA 4.390 4.390 4.243 0.147 RESID 28 (P): C 175.800 175.800 176.659 -0.859 RESID 28 (P): CA 64.400 64.400 64.941 -0.541 RESID 28 (P): CB 31.900 31.900 31.413 0.487 RESID 29 (D): N 115.000 115.000 116.363 -1.363 RESID 29 (D): HA 4.490 4.490 4.741 -0.251 RESID 29 (D): C 177.000 177.000 177.770 -0.770 RESID 29 (D): CA 53.900 53.900 55.906 -2.006 RESID 29 (D): CB 40.700 40.700 41.900 -1.200 RESID 29 (D): H 7.760 7.760 8.124 -0.364 RESID 30 (R): N 119.900 119.900 121.573 -1.673 RESID 30 (R): HA 3.570 3.570 3.946 -0.376 RESID 30 (R): C 176.500 176.500 178.653 -2.153 RESID 30 (R): CA 61.900 61.900 59.749 2.151 RESID 30 (R): CB 30.500 30.500 30.257 0.243 RESID 30 (R): H 7.460 7.460 8.036 -0.576 RESID 31 (V): N 117.600 117.600 119.723 -2.123 RESID 31 (V): HA 3.820 3.820 3.853 -0.033 RESID 31 (V): CA 68.700 68.700 68.397 0.303 RESID 31 (V): CB 28.800 28.800 29.162 -0.362 RESID 31 (V): H 9.080 9.080 8.222 0.858 RESID 32 (P): C 177.000 177.000 178.711 -1.711 RESID 32 (P): CA 65.200 65.200 65.854 -0.654 RESID 32 (P): CB 30.800 30.800 31.206 -0.406 RESID 33 (L): N 115.200 115.200 121.148 -5.948 RESID 33 (L): HA 4.120 4.120 4.098 0.022 RESID 33 (L): C 178.600 178.600 178.478 0.122 RESID 33 (L): CA 58.400 58.400 58.053 0.347 RESID 33 (L): CB 41.500 41.500 41.310 0.190 RESID 33 (L): H 8.010 8.010 8.120 -0.110 RESID 34 (L): N 120.400 120.400 119.197 1.203 RESID 34 (L): HA 3.930 3.930 4.048 -0.118 RESID 34 (L): CA 58.100 58.100 57.530 0.570 RESID 34 (L): CB 40.900 40.900 40.275 0.625 RESID 34 (L): H 8.220 8.220 8.312 -0.092 RESID 35 (A): N 123.100 123.100 122.657 0.443 RESID 35 (A): HA 4.040 4.040 4.087 -0.047 RESID 35 (A): C 179.500 179.500 179.642 -0.142 RESID 35 (A): CA 55.500 55.500 54.984 0.515 RESID 35 (A): CB 17.900 17.900 18.450 -0.550 RESID 35 (A): H 8.560 8.560 8.011 0.549 RESID 36 (L): N 117.600 117.600 118.693 -1.093 RESID 36 (L): HA 4.120 4.120 4.245 -0.125 RESID 36 (L): C 180.100 180.100 179.367 0.733 RESID 36 (L): CA 58.200 58.200 57.634 0.566 RESID 36 (L): CB 42.800 42.800 41.730 1.070 RESID 36 (L): H 7.850 7.850 8.022 -0.172 RESID 37 (L): N 116.700 116.700 120.585 -3.885 RESID 37 (L): HA 4.100 4.100 4.026 0.074 RESID 37 (L): C 180.100 180.100 178.818 1.282 RESID 37 (L): CA 58.300 58.300 58.572 -0.272 RESID 37 (L): CB 42.200 42.200 41.574 0.626 RESID 37 (L): H 8.730 8.730 8.448 0.282 RESID 38 (T): N 110.600 110.600 109.074 1.526 RESID 38 (T): HA 4.440 4.440 4.253 0.187 RESID 38 (T): C 175.100 175.100 175.956 -0.856 RESID 38 (T): CA 64.200 64.200 64.303 -0.103 RESID 38 (T): CB 70.000 70.000 68.524 1.476 RESID 38 (T): H 8.660 8.660 8.391 0.269 RESID 39 (R): N 118.000 118.000 120.071 -2.071 RESID 39 (R): HA 4.280 4.280 4.203 0.077 RESID 39 (R): C 177.300 177.300 177.857 -0.557 RESID 39 (R): CA 58.300 58.300 58.014 0.286 RESID 39 (R): CB 30.200 30.200 30.138 0.062 RESID 39 (R): H 7.180 7.180 7.491 -0.311 RESID 40 (R): N 114.400 114.400 115.371 -0.971 RESID 40 (R): C 174.800 174.800 176.227 -1.427 RESID 40 (R): CA 55.300 55.300 56.389 -1.089 RESID 40 (R): CB 34.600 34.600 31.971 2.629 RESID 40 (R): H 7.520 7.520 7.917 -0.397 RESID 41 (L): N 119.400 119.400 120.710 -1.310 RESID 41 (L): C 177.100 177.100 176.341 0.759 RESID 41 (L): CA 53.700 53.700 53.837 -0.137 RESID 41 (L): CB 44.400 44.400 44.508 -0.108 RESID 41 (L): H 8.380 8.380 7.959 0.421 RESID 42 (T): N 112.000 112.000 114.657 -2.657 RESID 42 (T): HA 4.440 4.440 4.420 0.020 RESID 42 (T): C 175.800 175.800 175.976 -0.176 RESID 42 (T): CA 60.500 60.500 61.099 -0.599 RESID 42 (T): CB 70.800 70.800 69.927 0.873 RESID 42 (T): H 9.330 9.330 9.097 0.233 RESID 43 (N): N 119.900 119.900 119.423 0.477 RESID 43 (N): HA 4.250 4.250 4.367 -0.117 RESID 43 (N): C 177.900 177.900 177.189 0.711 RESID 43 (N): CA 56.700 56.700 56.909 -0.209 RESID 43 (N): CB 37.200 37.200 38.085 -0.885 RESID 43 (N): H 9.140 9.140 8.760 0.380 RESID 44 (D): N 118.000 118.000 120.178 -2.178 RESID 44 (D): HA 4.400 4.400 4.383 0.017 RESID 44 (D): C 179.600 179.600 178.483 1.117 RESID 44 (D): CB 40.300 40.300 40.306 -0.007 RESID 44 (D): H 8.360 8.360 8.778 -0.418 RESID 45 (E): N 122.600 122.600 120.072 2.528 RESID 45 (E): HA 3.970 3.970 4.004 -0.034 RESID 45 (E): CA 59.400 59.400 59.373 0.028 RESID 45 (E): CB 30.300 30.300 29.854 0.446 RESID 45 (E): H 7.850 7.850 7.644 0.206 RESID 46 (I): N 118.900 118.900 120.960 -2.060 RESID 46 (I): HA 3.430 3.430 3.734 -0.304 RESID 46 (I): CA 66.000 66.000 64.243 1.757 RESID 46 (I): CB 37.700 37.700 37.732 -0.032 RESID 46 (I): H 8.290 8.290 8.275 0.015 RESID 47 (K): N 118.900 118.900 119.374 -0.474 RESID 47 (K): HA 3.870 3.870 3.912 -0.042 RESID 47 (K): C 178.400 178.400 178.712 -0.312 RESID 47 (K): CA 60.300 60.300 59.996 0.304 RESID 47 (K): CB 32.600 32.600 32.162 0.438 RESID 47 (K): H 8.290 8.290 8.198 0.092 RESID 48 (A): N 121.100 121.100 123.202 -2.102 RESID 48 (A): HA 4.170 4.170 4.277 -0.107 RESID 48 (A): CA 55.100 55.100 54.950 0.150 RESID 48 (A): CB 18.000 18.000 18.328 -0.328 RESID 48 (A): H 7.710 7.710 7.993 -0.283 RESID 49 (I): N 119.900 119.900 119.001 0.899 RESID 49 (I): HA 3.650 3.650 3.666 -0.016 RESID 49 (I): C 177.300 177.300 178.023 -0.723 RESID 49 (I): CA 65.000 65.000 63.101 1.899 RESID 49 (I): CB 38.100 38.100 36.538 1.562 RESID 49 (I): H 8.130 8.130 8.005 0.125 RESID 50 (A): N 122.000 122.000 122.071 -0.071 RESID 50 (A): HA 3.860 3.860 3.865 -0.005 RESID 50 (A): C 179.800 179.800 179.694 0.106 RESID 50 (A): CA 55.700 55.700 55.463 0.237 RESID 50 (A): CB 17.900 17.900 17.967 -0.067 RESID 50 (A): H 8.730 8.730 7.858 0.872 RESID 51 (E): N 116.900 116.900 117.103 -0.203 RESID 51 (E): HA 4.020 4.020 4.175 -0.155 RESID 51 (E): CA 59.400 59.400 58.936 0.464 RESID 51 (E): CB 29.500 29.500 29.343 0.157 RESID 51 (E): H 8.220 8.220 8.508 -0.288 RESID 52 (D): N 120.300 120.300 120.412 -0.112 RESID 52 (D): HA 4.390 4.390 4.416 -0.026 RESID 52 (D): C 178.900 178.900 178.554 0.346 RESID 52 (D): CA 57.500 57.500 56.758 0.742 RESID 52 (D): CB 42.500 42.500 41.177 1.323 RESID 52 (D): H 7.700 7.700 7.685 0.015 RESID 53 (L): N 118.300 118.300 120.214 -1.914 RESID 53 (L): HA 3.730 3.730 4.061 -0.331 RESID 53 (L): C 179.000 179.000 178.964 0.036 RESID 53 (L): CA 57.500 57.500 57.414 0.086 RESID 53 (L): CB 41.100 41.100 41.273 -0.173 RESID 53 (L): H 8.290 8.290 7.940 0.350 RESID 54 (E): N 118.700 118.700 116.723 1.977 RESID 54 (E): HA 4.220 4.220 4.077 0.142 RESID 54 (E): C 178.200 178.200 177.338 0.862 RESID 54 (E): CA 58.700 58.700 58.359 0.341 RESID 54 (E): CB 29.900 29.900 28.885 1.015 RESID 54 (E): H 8.070 8.070 8.311 -0.241 RESID 55 (K): N 117.700 117.700 116.624 1.076 RESID 55 (K): HA 4.150 4.150 4.025 0.125 RESID 55 (K): CA 58.300 58.300 56.687 1.613 RESID 55 (K): CB 32.700 32.700 32.236 0.464 RESID 55 (K): H 7.750 7.750 7.402 0.348 RESID 56 (R): N 117.100 117.100 116.224 0.876 RESID 56 (R): HA 4.270 4.270 4.358 -0.088 RESID 56 (R): CA 56.800 56.800 55.729 1.071 RESID 56 (R): CB 31.000 31.000 31.512 -0.512 RESID 56 (R): H 8.270 8.270 7.550 0.720 RESID 57 (A): HA 4.360 4.360 4.617 -0.257 RESID 57 (A): CA 52.100 52.100 52.049 0.051 RESID 57 (A): CB 19.200 19.200 19.936 -0.736 RESID 58 (H): HA 4.510 4.510 4.336 0.174 RESID 58 (H): CA 56.200 56.200 57.792 -1.592 RESID 58 (H): CB 27.300 27.300 29.962 -2.662 RESID 59 (F): N 120.400 120.400 115.293 5.107 RESID 59 (F): C 175.500 175.500 175.770 -0.270 RESID 59 (F): CA 57.200 57.200 58.280 -1.080 RESID 59 (F): CB 39.300 39.300 38.724 0.576 RESID 59 (F): H 7.710 7.710 7.953 -0.243 RESID 60 (D): N 120.800 120.800 120.455 0.345 RESID 60 (D): HA 4.490 4.490 4.503 -0.013 RESID 60 (D): CA 54.300 54.300 55.037 -0.737 RESID 60 (D): CB 41.100 41.100 41.401 -0.302 RESID 60 (D): H 8.180 8.180 7.570 0.610 RESID 61 (H): N 118.300 118.300 122.793 -4.493 RESID 61 (H): HA 4.390 4.390 4.823 -0.433 RESID 61 (H): CA 56.700 56.700 55.410 1.290 RESID 61 (H): CB 28.800 28.800 29.576 -0.776 RESID 61 (H): H 8.550 8.550 8.664 -0.114 RESID 62 (I): HA 4.010 4.010 4.055 -0.045 RESID 62 (I): C 173.800 173.800 175.705 -1.905 RESID 62 (I): CA 66.500 66.500 62.430 4.070 RESID 62 (I): CB 40.100 40.100 38.317 1.783 RESID 63 (D): N 125.100 125.100 118.639 6.461 RESID 63 (D): HA 4.600 4.600 4.207 0.393 RESID 63 (D): CA 52.800 52.800 55.221 -2.421 RESID 63 (D): CB 40.500 40.500 38.557 1.943 RESID 63 (D): H 8.360 8.360 7.834 0.526 RESID 64 (I): HA 3.670 3.670 3.605 0.065 RESID 64 (I): C 177.000 177.000 177.143 -0.143 RESID 64 (I): CA 62.100 62.100 64.737 -2.637 RESID 64 (I): CB 36.600 36.600 37.909 -1.309 RESID 65 (G): N 107.600 107.600 105.540 2.060 RESID 65 (G): C 177.000 177.000 175.744 1.256 RESID 65 (G): CA 47.300 47.300 46.508 0.792 RESID 65 (G): H 8.440 8.440 8.234 0.206 RESID 66 (V): N 121.800 121.800 122.566 -0.766 RESID 66 (V): HA 3.760 3.760 3.724 0.036 RESID 66 (V): C 178.500 178.500 178.069 0.431 RESID 66 (V): CA 65.600 65.600 65.107 0.493 RESID 66 (V): CB 32.000 32.000 31.888 0.112 RESID 66 (V): H 7.550 7.550 7.844 -0.294 RESID 67 (L): N 120.900 120.900 120.556 0.344 RESID 67 (L): HA 4.070 4.070 4.036 0.034 RESID 67 (L): C 179.000 179.000 178.885 0.115 RESID 67 (L): CA 57.600 57.600 57.919 -0.319 RESID 67 (L): CB 42.300 42.300 40.136 2.164 RESID 67 (L): H 7.650 7.650 7.687 -0.037 RESID 68 (I): N 118.900 118.900 118.154 0.746 RESID 68 (I): HA 3.710 3.710 3.755 -0.045 RESID 68 (I): C 179.500 179.500 178.568 0.932 RESID 68 (I): CA 65.200 65.200 65.256 -0.056 RESID 68 (I): CB 37.500 37.500 37.627 -0.127 RESID 68 (I): H 8.580 8.580 7.448 1.132 RESID 69 (T): N 118.100 118.100 114.374 3.726 RESID 69 (T): HA 3.940 3.940 4.090 -0.150 RESID 69 (T): C 176.200 176.200 176.287 -0.087 RESID 69 (T): CA 66.600 66.600 66.474 0.126 RESID 69 (T): CB 68.500 68.500 68.488 0.012 RESID 69 (T): H 7.840 7.840 7.814 0.026 RESID 70 (Q): N 121.600 121.600 120.805 0.795 RESID 70 (Q): HA 4.110 4.110 4.133 -0.023 RESID 70 (Q): C 178.100 178.100 178.118 -0.018 RESID 70 (Q): CA 59.100 59.100 58.873 0.227 RESID 70 (Q): CB 28.300 28.300 28.309 -0.009 RESID 70 (Q): H 8.100 8.100 7.310 0.790 RESID 71 (M): N 118.700 118.700 118.691 0.009 RESID 71 (M): HA 4.010 4.010 4.445 -0.435 RESID 71 (M): C 176.300 176.300 179.024 -2.724 RESID 71 (M): CA 58.100 58.100 58.886 -0.786 RESID 71 (M): CB 33.600 33.600 32.467 1.133 RESID 71 (M): H 8.350 8.350 8.485 -0.135 RESID 72 (T): N 111.600 111.600 111.932 -0.332 RESID 72 (T): HA 3.940 3.940 4.202 -0.262 RESID 72 (T): C 175.800 175.800 175.275 0.525 RESID 72 (T): CA 65.300 65.300 65.133 0.167 RESID 72 (T): CB 69.100 69.100 68.995 0.105 RESID 72 (T): H 7.840 7.840 7.716 0.124 RESID 73 (D): N 121.100 121.100 120.152 0.948 RESID 73 (D): HA 4.530 4.530 4.686 -0.157 RESID 73 (D): C 176.600 176.600 175.625 0.975 RESID 73 (D): CA 56.200 56.200 55.180 1.020 RESID 73 (D): CB 41.400 41.400 42.712 -1.312 RESID 73 (D): H 7.840 7.840 7.652 0.188 RESID 74 (E): N 121.100 121.100 119.202 1.898 RESID 74 (E): HA 4.340 4.340 4.572 -0.232 RESID 74 (E): C 173.800 173.800 175.000 -1.200 RESID 74 (E): CA 55.500 55.500 55.616 -0.116 RESID 74 (E): CB 30.600 30.600 31.778 -1.178 RESID 74 (E): H 7.980 7.980 8.424 -0.444 RESID 75 (M): N 125.800 125.800 127.136 -1.336 RESID 75 (M): HA 4.710 4.710 4.687 0.023 RESID 75 (M): CA 53.800 53.800 54.323 -0.523 RESID 75 (M): CB 31.700 31.700 32.008 -0.308 RESID 75 (M): H 8.380 8.380 8.665 -0.285 RESID 76 (P): HA 4.510 4.510 4.371 0.139 RESID 76 (P): C 175.700 175.700 176.479 -0.779 RESID 76 (P): CA 62.000 62.000 63.679 -1.679 RESID 76 (P): CB 31.800 31.800 32.220 -0.420 RESID 77 (R): N 119.700 119.700 117.963 1.737 RESID 77 (R): HA 4.270 4.270 4.668 -0.398 RESID 77 (R): CA 55.800 55.800 54.919 0.881 RESID 77 (R): CB 30.700 30.700 31.987 -1.287 RESID 77 (R): H 8.940 8.940 8.034 0.906 RESID 78 (E): N 124.700 124.700 126.011 -1.311 RESID 78 (E): HA 3.960 3.960 4.033 -0.073 RESID 78 (E): C 179.000 179.000 178.009 0.991 RESID 78 (E): CA 59.800 59.800 60.049 -0.249 RESID 78 (E): CB 29.000 29.000 29.585 -0.585 RESID 78 (E): H 9.170 9.170 9.059 0.111 RESID 79 (E): N 116.800 116.800 119.885 -3.085 RESID 79 (E): HA 4.120 4.120 4.212 -0.092 RESID 79 (E): C 179.100 179.100 178.654 0.446 RESID 79 (E): CA 59.700 59.700 59.952 -0.252 RESID 79 (E): CB 29.000 29.000 29.194 -0.194 RESID 79 (E): H 9.660 9.660 8.756 0.904 RESID 80 (D): N 120.000 120.000 118.710 1.290 RESID 80 (D): HA 4.690 4.690 4.468 0.222 RESID 80 (D): C 177.300 177.300 178.637 -1.337 RESID 80 (D): CA 57.400 57.400 57.551 -0.151 RESID 80 (D): CB 41.600 41.600 40.340 1.260 RESID 80 (D): H 7.310 7.310 8.308 -0.998 RESID 81 (I): N 120.100 120.100 120.075 0.025 RESID 81 (I): HA 3.490 3.490 3.686 -0.196 RESID 81 (I): CA 66.300 66.300 65.665 0.635 RESID 81 (I): CB 38.300 38.300 37.899 0.401 RESID 81 (I): H 7.610 7.610 8.223 -0.613 RESID 82 (E): N 118.100 118.100 119.177 -1.077 RESID 82 (E): HA 4.280 4.280 4.092 0.188 RESID 82 (E): C 177.800 177.800 178.979 -1.179 RESID 82 (E): CA 58.000 58.000 59.237 -1.237 RESID 82 (E): CB 28.800 28.800 29.129 -0.329 RESID 82 (E): H 8.550 8.550 8.464 0.086 RESID 83 (R): N 119.900 119.900 121.206 -1.306 RESID 83 (R): HA 4.030 4.030 4.156 -0.126 RESID 83 (R): C 179.400 179.400 178.708 0.692 RESID 83 (R): CA 59.900 59.900 58.846 1.054 RESID 83 (R): CB 29.600 29.600 30.125 -0.525 RESID 83 (R): H 7.590 7.590 8.231 -0.641 RESID 84 (V): N 120.400 120.400 120.269 0.131 RESID 84 (V): HA 3.750 3.750 4.071 -0.321 RESID 84 (V): C 177.400 177.400 177.845 -0.445 RESID 84 (V): CA 66.900 66.900 65.528 1.371 RESID 84 (V): CB 31.900 31.900 31.759 0.141 RESID 84 (V): H 7.550 7.550 8.545 -0.995 RESID 85 (R): N 121.600 121.600 119.785 1.815 RESID 85 (R): HA 4.010 4.010 4.299 -0.289 RESID 85 (R): C 178.100 178.100 178.610 -0.510 RESID 85 (R): CA 60.900 60.900 59.991 0.909 RESID 85 (R): CB 30.200 30.200 29.930 0.270 RESID 85 (R): H 9.090 9.090 8.491 0.599 RESID 86 (R): N 115.600 115.600 118.689 -3.089 RESID 86 (R): HA 3.880 3.880 4.117 -0.237 RESID 86 (R): C 179.000 179.000 178.427 0.573 RESID 86 (R): CA 59.400 59.400 59.084 0.316 RESID 86 (R): CB 30.400 30.400 29.341 1.059 RESID 86 (R): H 8.660 8.660 8.448 0.212 RESID 87 (H): N 118.000 118.000 120.475 -2.475 RESID 87 (H): HA 4.360 4.360 4.263 0.097 RESID 87 (H): C 178.400 178.400 177.390 1.010 RESID 87 (H): CA 59.600 59.600 58.541 1.059 RESID 87 (H): CB 30.700 30.700 30.195 0.505 RESID 87 (H): H 7.640 7.640 7.941 -0.301 RESID 88 (L): N 119.600 119.600 118.448 1.152 RESID 88 (L): HA 3.580 3.580 4.054 -0.474 RESID 88 (L): C 180.000 180.000 179.043 0.957 RESID 88 (L): CA 57.200 57.200 57.055 0.145 RESID 88 (L): CB 42.600 42.600 41.236 1.364 RESID 88 (L): H 8.650 8.650 8.478 0.172 RESID 89 (A): N 118.500 118.500 122.700 -4.200 RESID 89 (A): HA 5.360 5.360 4.656 0.704 RESID 89 (A): C 180.400 180.400 180.173 0.227 RESID 89 (A): CA 53.600 53.600 54.665 -1.065 RESID 89 (A): CB 18.100 18.100 18.431 -0.331 RESID 89 (A): H 8.870 8.870 8.324 0.546 RESID 90 (L): N 119.400 119.400 117.819 1.581 RESID 90 (L): HA 4.210 4.210 4.014 0.196 RESID 90 (L): C 179.100 179.100 179.143 -0.043 RESID 90 (L): CA 57.500 57.500 57.252 0.248 RESID 90 (L): CB 41.700 41.700 41.843 -0.143 RESID 90 (L): H 7.390 7.390 7.738 -0.348 RESID 91 (Q): N 114.500 114.500 116.060 -1.560 RESID 91 (Q): HA 4.700 4.700 4.383 0.317 RESID 91 (Q): C 175.800 175.800 176.502 -0.702 RESID 91 (Q): CA 54.500 54.500 56.836 -2.336 RESID 91 (Q): CB 28.100 28.100 30.162 -2.062 RESID 91 (Q): H 7.810 7.810 7.848 -0.038 RESID 92 (G): N 107.900 107.900 105.248 2.652 RESID 92 (G): C 172.100 172.100 171.859 0.241 RESID 92 (G): CA 44.000 44.000 45.398 -1.398 RESID 92 (G): H 7.710 7.710 8.412 -0.702 RESID 93 (W): N 114.200 114.200 121.872 -7.672 RESID 93 (W): CA 56.000 56.000 54.798 1.202 RESID 93 (W): CB 29.200 29.200 30.891 -1.691 RESID 93 (W): H 8.450 8.450 8.277 0.173 RESID 94 (P): HA 4.460 4.460 4.215 0.245 RESID 94 (P): CA 62.800 62.800 63.998 -1.198 RESID 94 (P): CB 31.600 31.600 31.249 0.351 RESID 95 (L): HA 3.500 3.500 4.084 -0.584 RESID 95 (L): C 175.000 175.000 178.026 -3.026 RESID 95 (L): CA 56.100 56.100 56.462 -0.361 RESID 95 (L): CB 42.100 42.100 40.339 1.761 RESID 96 (D): N 114.000 114.000 119.725 -5.725 RESID 96 (D): HA 4.950 4.950 4.592 0.358 RESID 96 (D): C 175.800 175.800 176.059 -0.259 RESID 96 (D): CA 54.000 54.000 56.717 -2.717 RESID 96 (D): CB 41.900 41.900 41.845 0.055 RESID 96 (D): H 7.230 7.230 7.524 -0.294 RESID 97 (D): N 123.200 123.200 116.161 7.039 RESID 97 (D): HA 4.610 4.610 4.924 -0.314 RESID 97 (D): CA 53.500 53.500 52.271 1.229 RESID 97 (D): CB 38.700 38.700 42.762 -4.062 RESID 97 (D): H 7.420 7.420 7.916 -0.496 RESID 98 (P): HA 4.290 4.290 3.194 1.096 RESID 98 (P): C 177.500 177.500 176.936 0.564 RESID 98 (P): CA 62.700 62.700 62.554 0.145 RESID 98 (P): CB 31.900 31.900 31.714 0.186 RESID 99 (R): N 121.300 121.300 121.556 -0.256 RESID 99 (R): HA 3.710 3.710 4.256 -0.546 RESID 99 (R): C 176.500 176.500 175.674 0.826 RESID 99 (R): CA 56.100 56.100 57.411 -1.311 RESID 99 (R): CB 30.500 30.500 30.829 -0.329 RESID 99 (R): H 8.390 8.390 8.580 -0.190 RESID 100 (D): N 119.600 119.600 117.414 2.186 RESID 100 (D): HA 4.500 4.500 4.582 -0.082 RESID 100 (D): C 177.000 177.000 174.853 2.147 RESID 100 (D): CA 54.700 54.700 54.550 0.150 RESID 100 (D): CB 40.900 40.900 42.176 -1.276 RESID 100 (D): H 8.260 8.260 7.833 0.427 RESID 101 (G): N 109.300 109.300 110.701 -1.401 RESID 101 (G): CA 45.400 45.400 45.151 0.249 RESID 101 (G): H 8.450 8.450 8.105 0.345 RESID 102 (E): N 119.800 119.800 120.732 -0.932 RESID 102 (E): HA 4.310 4.310 4.605 -0.295 RESID 102 (E): CA 56.000 56.000 55.296 0.704 RESID 102 (E): CB 30.500 30.500 31.305 -0.805 RESID 102 (E): H 8.140 8.140 8.175 -0.035 RESID 103 (E): N 123.000 123.000 121.598 1.402 RESID 103 (E): HA 4.560 4.560 5.205 -0.645 RESID 103 (E): CA 54.300 54.300 53.212 1.088 RESID 103 (E): CB 29.600 29.600 32.046 -2.446 RESID 103 (E): H 8.580 8.580 8.376 0.204 RESID 104 (P): HA 4.480 4.480 4.357 0.123 RESID 104 (P): C 176.800 176.800 176.172 0.628 RESID 104 (P): CA 63.400 63.400 64.742 -1.342 RESID 104 (P): CB 32.100 32.100 32.092 0.008 RESID 105 (D): N 120.400 120.400 115.509 4.891 RESID 105 (D): HA 4.580 4.580 4.607 -0.027 RESID 105 (D): C 177.100 177.100 175.261 1.839 RESID 105 (D): CA 54.300 54.300 54.054 0.246 RESID 105 (D): CB 41.400 41.400 41.813 -0.413 RESID 105 (D): H 8.500 8.500 7.848 0.652 RESID 106 (G): N 109.300 109.300 111.622 -2.322 RESID 106 (G): C 174.600 174.600 173.464 1.136 RESID 106 (G): CA 45.400 45.400 45.257 0.143 RESID 106 (G): H 8.360 8.360 8.442 -0.082 RESID 107 (E): N 120.400 120.400 119.059 1.341 RESID 107 (E): HA 4.340 4.340 4.481 -0.141 RESID 107 (E): C 177.100 177.100 175.829 1.271 RESID 107 (E): CA 56.500 56.500 56.404 0.096 RESID 107 (E): CB 30.200 30.200 30.471 -0.271 RESID 107 (E): H 8.410 8.410 8.596 -0.186 RESID 108 (S): N 116.600 116.600 114.956 1.644 RESID 108 (S): HA 4.450 4.450 4.692 -0.242 RESID 108 (S): C 175.300 175.300 174.737 0.563 RESID 108 (S): CA 58.700 58.700 58.123 0.577 RESID 108 (S): CB 63.800 63.800 63.658 0.142 RESID 108 (S): H 8.460 8.460 8.123 0.337 RESID 109 (G): N 110.800 110.800 111.008 -0.208 RESID 109 (G): C 174.500 174.500 173.658 0.842 RESID 109 (G): CA 45.300 45.300 45.203 0.097 RESID 109 (G): H 8.500 8.500 8.519 -0.019 RESID 110 (G): N 108.800 108.800 106.461 2.339 RESID 110 (G): CA 44.400 44.400 44.981 -0.581 RESID 110 (G): H 8.140 8.140 7.924 0.216 RESID 111 (P): HA 4.610 4.610 4.266 0.344 RESID 111 (P): C 176.000 176.000 176.701 -0.701 RESID 111 (P): CA 62.600 62.600 63.424 -0.824 RESID 111 (P): CB 34.600 34.600 31.915 2.685 N HA C CA CB H RESID 3 (G): 2.224 ----- -0.261 -0.202 ----- 0.186 RESID 4 (S): -3.765 -0.328 0.710 0.597 1.952 -0.152 RESID 5 (M): 1.231 -0.762 ----- 1.353 -1.816 0.682 RESID 6 (V): 3.732 -0.376 0.795 2.892 -0.703 0.084 RESID 7 (N): 3.163 0.101 -1.856 -0.351 -0.809 -0.230 RESID 8 (A): -1.541 ----- 0.619 0.328 -0.343 0.331 RESID 9 (F): 0.860 0.268 0.076 -0.684 0.136 0.448 RESID 10 (L): -2.077 -0.156 0.763 -0.100 0.158 0.309 RESID 11 (A): -0.737 0.128 1.348 -0.393 -0.072 -0.378 RESID 12 (K): 1.809 0.020 0.733 0.288 -0.220 0.019 RESID 13 (I): 0.316 -0.149 0.012 -0.576 -1.094 -0.226 RESID 14 (A): 0.136 -0.080 -0.594 0.540 -0.008 0.310 RESID 15 (A): -2.984 0.062 1.474 -0.195 -0.823 -0.064 RESID 16 (W): 1.846 0.337 0.205 -1.633 -0.870 -0.541 RESID 17 (L): 1.150 0.373 0.296 0.217 0.424 0.201 RESID 18 (N): -1.159 -0.041 0.213 -0.461 0.239 0.047 RESID 19 (A): -0.760 -0.160 1.164 0.150 -0.908 -0.209 RESID 20 (G): -1.709 ----- -0.072 0.271 ----- 0.222 RESID 21 (Y): 2.566 0.319 ----- 1.446 -0.930 0.126 RESID 22 (P): ----- 0.019 1.845 0.865 0.024 ----- RESID 23 (E): -1.122 0.146 -0.258 -0.907 0.331 0.596 RESID 24 (G): -1.524 ----- -0.332 -1.762 ----- -0.416 RESID 25 (V): 1.294 -0.074 ----- 0.304 0.891 -0.092 RESID 26 (P): ----- -0.170 -0.257 0.303 0.126 ----- RESID 27 (G): -0.768 ----- ----- 1.266 ----- 0.092 RESID 28 (P): ----- 0.147 -0.859 -0.541 0.487 ----- RESID 29 (D): -1.363 -0.251 -0.770 -2.006 -1.200 -0.364 RESID 30 (R): -1.673 -0.376 -2.153 2.151 0.243 -0.576 RESID 31 (V): -2.123 -0.033 ----- 0.303 -0.362 0.858 RESID 32 (P): ----- ----- -1.711 -0.654 -0.406 ----- RESID 33 (L): -5.948 0.022 0.122 0.347 0.190 -0.110 RESID 34 (L): 1.203 -0.118 ----- 0.570 0.625 -0.092 RESID 35 (A): 0.443 -0.047 -0.142 0.515 -0.550 0.549 RESID 36 (L): -1.093 -0.125 0.733 0.566 1.070 -0.172 RESID 37 (L): -3.885 0.074 1.282 -0.272 0.626 0.282 RESID 38 (T): 1.526 0.187 -0.856 -0.103 1.476 0.269 RESID 39 (R): -2.071 0.077 -0.557 0.286 0.062 -0.311 RESID 40 (R): -0.971 ----- -1.427 -1.089 2.629 -0.397 RESID 41 (L): -1.310 ----- 0.759 -0.137 -0.108 0.421 RESID 42 (T): -2.657 0.020 -0.176 -0.599 0.873 0.233 RESID 43 (N): 0.477 -0.117 0.711 -0.209 -0.885 0.380 RESID 44 (D): -2.178 0.017 1.117 ----- -0.007 -0.418 RESID 45 (E): 2.528 -0.034 ----- 0.028 0.446 0.206 RESID 46 (I): -2.060 -0.304 ----- 1.757 -0.032 0.015 RESID 47 (K): -0.474 -0.042 -0.312 0.304 0.438 0.092 RESID 48 (A): -2.102 -0.107 ----- 0.150 -0.328 -0.283 RESID 49 (I): 0.899 -0.016 -0.723 1.899 1.562 0.125 RESID 50 (A): -0.071 -0.005 0.106 0.237 -0.067 0.872 RESID 51 (E): -0.203 -0.155 ----- 0.464 0.157 -0.288 RESID 52 (D): -0.112 -0.026 0.346 0.742 1.323 0.015 RESID 53 (L): -1.914 -0.331 0.036 0.086 -0.173 0.350 RESID 54 (E): 1.977 0.142 0.862 0.341 1.015 -0.241 RESID 55 (K): 1.076 0.125 ----- 1.613 0.464 0.348 RESID 56 (R): 0.876 -0.088 ----- 1.071 -0.512 0.720 RESID 57 (A): ----- -0.257 ----- 0.051 -0.736 ----- RESID 58 (H): ----- 0.174 ----- -1.592 -2.662 ----- RESID 59 (F): 5.107 ----- -0.270 -1.080 0.576 -0.243 RESID 60 (D): 0.345 -0.013 ----- -0.737 -0.302 0.610 RESID 61 (H): -4.493 -0.433 ----- 1.290 -0.776 -0.114 RESID 62 (I): ----- -0.045 -1.905 4.070 1.783 ----- RESID 63 (D): 6.461 0.393 ----- -2.421 1.943 0.526 RESID 64 (I): ----- 0.065 -0.143 -2.637 -1.309 ----- RESID 65 (G): 2.060 ----- 1.256 0.792 ----- 0.206 RESID 66 (V): -0.766 0.036 0.431 0.493 0.112 -0.294 RESID 67 (L): 0.344 0.034 0.115 -0.319 2.164 -0.037 RESID 68 (I): 0.746 -0.045 0.932 -0.056 -0.127 1.132 RESID 69 (T): 3.726 -0.150 -0.087 0.126 0.012 0.026 RESID 70 (Q): 0.795 -0.023 -0.018 0.227 -0.009 0.790 RESID 71 (M): 0.009 -0.435 -2.724 -0.786 1.133 -0.135 RESID 72 (T): -0.332 -0.262 0.525 0.167 0.105 0.124 RESID 73 (D): 0.948 -0.157 0.975 1.020 -1.312 0.188 RESID 74 (E): 1.898 -0.232 -1.200 -0.116 -1.178 -0.444 RESID 75 (M): -1.336 0.023 ----- -0.523 -0.308 -0.285 RESID 76 (P): ----- 0.139 -0.779 -1.679 -0.420 ----- RESID 77 (R): 1.737 -0.398 ----- 0.881 -1.287 0.906 RESID 78 (E): -1.311 -0.073 0.991 -0.249 -0.585 0.111 RESID 79 (E): -3.085 -0.092 0.446 -0.252 -0.194 0.904 RESID 80 (D): 1.290 0.222 -1.337 -0.151 1.260 -0.998 RESID 81 (I): 0.025 -0.196 ----- 0.635 0.401 -0.613 RESID 82 (E): -1.077 0.188 -1.179 -1.237 -0.329 0.086 RESID 83 (R): -1.306 -0.126 0.692 1.054 -0.525 -0.641 RESID 84 (V): 0.131 -0.321 -0.445 1.371 0.141 -0.995 RESID 85 (R): 1.815 -0.289 -0.510 0.909 0.270 0.599 RESID 86 (R): -3.089 -0.237 0.573 0.316 1.059 0.212 RESID 87 (H): -2.475 0.097 1.010 1.059 0.505 -0.301 RESID 88 (L): 1.152 -0.474 0.957 0.145 1.364 0.172 RESID 89 (A): -4.200 0.704 0.227 -1.065 -0.331 0.546 RESID 90 (L): 1.581 0.196 -0.043 0.248 -0.143 -0.348 RESID 91 (Q): -1.560 0.317 -0.702 -2.336 -2.062 -0.038 RESID 92 (G): 2.652 ----- 0.241 -1.398 ----- -0.702 RESID 93 (W): -7.672 ----- ----- 1.202 -1.691 0.173 RESID 94 (P): ----- 0.245 ----- -1.198 0.351 ----- RESID 95 (L): ----- -0.584 -3.026 -0.361 1.761 ----- RESID 96 (D): -5.725 0.358 -0.259 -2.717 0.055 -0.294 RESID 97 (D): 7.039 -0.314 ----- 1.229 -4.062 -0.496 RESID 98 (P): ----- 1.096 0.564 0.145 0.186 ----- RESID 99 (R): -0.256 -0.546 0.826 -1.311 -0.329 -0.190 RESID 100 (D): 2.186 -0.082 2.147 0.150 -1.276 0.427 RESID 101 (G): -1.401 ----- ----- 0.249 ----- 0.345 RESID 102 (E): -0.932 -0.295 ----- 0.704 -0.805 -0.035 RESID 103 (E): 1.402 -0.645 ----- 1.088 -2.446 0.204 RESID 104 (P): ----- 0.123 0.628 -1.342 0.008 ----- RESID 105 (D): 4.891 -0.027 1.839 0.246 -0.413 0.652 RESID 106 (G): -2.322 ----- 1.136 0.143 ----- -0.082 RESID 107 (E): 1.341 -0.141 1.271 0.096 -0.271 -0.186 RESID 108 (S): 1.644 -0.242 0.563 0.577 0.142 0.337 RESID 109 (G): -0.208 ----- 0.842 0.097 ----- -0.019 RESID 110 (G): 2.339 ----- ----- -0.581 ----- 0.216 RESID 111 (P): ----- 0.344 -0.701 -0.824 2.685 ----- DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 95 Average Difference: 0.094 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 112 Average Difference: 0.022 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 83 Average Difference: -0.100 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 109 Average Difference: -0.055 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 100 Average Difference: 0.034 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 95 Average Difference: -0.061 +/- 0.420 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.477 -0.047 RESID 2 (P): C 177.600 177.600 176.739 0.861 RESID 2 (P): CA 63.300 63.300 62.367 0.933 RESID 2 (P): CB 32.300 32.300 31.256 1.044 RESID 3 (G): N 110.000 110.000 113.131 -3.131 RESID 3 (G): C 174.200 174.200 173.388 0.812 RESID 3 (G): CA 45.400 45.400 44.915 0.485 RESID 3 (G): H 8.700 8.700 8.485 0.215 RESID 4 (S): N 115.400 115.400 116.454 -1.054 RESID 4 (S): HA 4.440 4.440 4.910 -0.470 RESID 4 (S): C 174.800 174.800 172.786 2.014 RESID 4 (S): CA 58.400 58.400 57.288 1.112 RESID 4 (S): CB 63.800 63.800 65.108 -1.308 RESID 4 (S): H 8.210 8.210 7.708 0.502 RESID 5 (M): N 122.200 122.200 118.553 3.647 RESID 5 (M): HA 4.510 4.510 4.725 -0.215 RESID 5 (M): CA 55.600 55.600 55.231 0.369 RESID 5 (M): CB 32.900 32.900 34.797 -1.897 RESID 5 (M): H 8.570 8.570 8.230 0.340 RESID 6 (V): N 120.000 120.000 116.821 3.179 RESID 6 (V): HA 4.050 4.050 4.485 -0.435 RESID 6 (V): C 175.700 175.700 174.860 0.840 RESID 6 (V): CA 62.700 62.700 60.853 1.847 RESID 6 (V): CB 32.500 32.500 33.622 -1.122 RESID 6 (V): H 8.150 8.150 8.349 -0.199 RESID 7 (N): N 122.000 122.000 119.316 2.684 RESID 7 (N): HA 4.660 4.660 4.611 0.049 RESID 7 (N): C 175.200 175.200 177.061 -1.861 RESID 7 (N): CA 53.200 53.200 53.281 -0.081 RESID 7 (N): CB 38.900 38.900 39.231 -0.331 RESID 7 (N): H 8.010 8.010 8.349 -0.339 RESID 8 (A): N 126.500 126.500 126.092 0.408 RESID 8 (A): C 180.200 180.200 179.563 0.637 RESID 8 (A): CA 55.500 55.500 55.339 0.161 RESID 8 (A): CB 18.400 18.400 18.892 -0.492 RESID 8 (A): H 9.020 9.020 8.713 0.307 RESID 9 (F): N 121.300 121.300 118.661 2.639 RESID 9 (F): HA 4.290 4.290 4.106 0.184 RESID 9 (F): C 177.200 177.200 177.164 0.036 RESID 9 (F): CA 61.300 61.300 61.453 -0.153 RESID 9 (F): CB 39.200 39.200 39.112 0.088 RESID 9 (F): H 8.570 8.570 8.479 0.091 RESID 10 (L): N 117.200 117.200 119.524 -2.324 RESID 10 (L): HA 3.700 3.700 4.063 -0.363 RESID 10 (L): C 179.700 179.700 179.117 0.583 RESID 10 (L): CA 57.600 57.600 57.128 0.472 RESID 10 (L): CB 40.700 40.700 40.611 0.089 RESID 10 (L): H 8.150 8.150 7.773 0.377 RESID 11 (A): N 121.500 121.500 122.224 -0.724 RESID 11 (A): HA 4.020 4.020 3.976 0.044 RESID 11 (A): C 180.900 180.900 179.620 1.280 RESID 11 (A): CA 55.000 55.000 55.454 -0.454 RESID 11 (A): CB 18.000 18.000 18.094 -0.094 RESID 11 (A): H 8.460 8.460 8.782 -0.322 RESID 12 (K): N 120.700 120.700 119.746 0.954 RESID 12 (K): HA 4.050 4.050 4.049 0.001 RESID 12 (K): C 179.700 179.700 178.842 0.858 RESID 12 (K): CA 59.200 59.200 58.761 0.438 RESID 12 (K): CB 31.600 31.600 32.000 -0.400 RESID 12 (K): H 7.820 7.820 7.850 -0.030 RESID 13 (I): N 120.100 120.100 119.400 0.700 RESID 13 (I): HA 3.690 3.690 3.816 -0.126 RESID 13 (I): C 178.100 178.100 178.140 -0.040 RESID 13 (I): CA 63.000 63.000 64.077 -1.077 RESID 13 (I): CB 35.400 35.400 36.768 -1.368 RESID 13 (I): H 7.640 7.640 7.946 -0.306 RESID 14 (A): N 122.700 122.700 122.244 0.456 RESID 14 (A): HA 3.860 3.860 3.961 -0.101 RESID 14 (A): C 179.000 179.000 179.554 -0.554 RESID 14 (A): CA 56.000 56.000 55.529 0.471 RESID 14 (A): CB 18.000 18.000 18.040 -0.040 RESID 14 (A): H 8.680 8.680 8.489 0.191 RESID 15 (A): N 118.700 118.700 121.216 -2.516 RESID 15 (A): HA 4.090 4.090 4.116 -0.026 RESID 15 (A): C 180.400 180.400 179.200 1.200 RESID 15 (A): CA 55.000 55.000 54.728 0.272 RESID 15 (A): CB 17.700 17.700 18.342 -0.642 RESID 15 (A): H 8.070 8.070 8.039 0.031 RESID 16 (W): N 122.900 122.900 121.283 1.617 RESID 16 (W): HA 4.560 4.560 4.243 0.317 RESID 16 (W): C 178.400 178.400 178.018 0.382 RESID 16 (W): CA 59.600 59.600 61.279 -1.679 RESID 16 (W): CB 28.300 28.300 29.069 -0.769 RESID 16 (W): H 7.820 7.820 8.182 -0.362 RESID 17 (L): N 120.400 120.400 118.806 1.594 RESID 17 (L): HA 3.610 3.610 3.219 0.391 RESID 17 (L): C 179.000 179.000 178.584 0.416 RESID 17 (L): CA 57.900 57.900 57.544 0.356 RESID 17 (L): CB 42.000 42.000 41.549 0.451 RESID 17 (L): H 8.630 8.630 8.531 0.099 RESID 18 (N): N 116.200 116.200 117.121 -0.921 RESID 18 (N): HA 4.310 4.310 4.603 -0.293 RESID 18 (N): C 177.100 177.100 177.256 -0.156 RESID 18 (N): CA 55.600 55.600 55.924 -0.324 RESID 18 (N): CB 39.200 39.200 38.681 0.520 RESID 18 (N): H 8.350 8.350 8.448 -0.098 RESID 19 (A): N 119.600 119.600 119.611 -0.011 RESID 19 (A): HA 4.090 4.090 4.301 -0.211 RESID 19 (A): C 180.100 180.100 178.649 1.451 RESID 19 (A): CA 54.200 54.200 53.937 0.263 RESID 19 (A): CB 17.600 17.600 18.545 -0.945 RESID 19 (A): H 7.920 7.920 7.860 0.060 RESID 20 (G): N 103.500 103.500 105.356 -1.856 RESID 20 (G): C 173.800 173.800 174.130 -0.330 RESID 20 (G): CA 45.800 45.800 44.666 1.134 RESID 20 (G): H 7.700 7.700 7.411 0.289 RESID 21 (Y): N 119.900 119.900 119.246 0.654 RESID 21 (Y): HA 5.170 5.170 5.023 0.147 RESID 21 (Y): CA 56.400 56.400 54.530 1.870 RESID 21 (Y): CB 37.800 37.800 38.796 -0.996 RESID 21 (Y): H 7.980 7.980 8.147 -0.167 RESID 22 (P): HA 4.500 4.500 4.616 -0.116 RESID 22 (P): C 178.700 178.700 176.863 1.837 RESID 22 (P): CA 65.000 65.000 64.560 0.440 RESID 22 (P): CB 32.000 32.000 32.611 -0.611 RESID 23 (E): N 116.300 116.300 116.920 -0.620 RESID 23 (E): HA 4.570 4.570 4.385 0.185 RESID 23 (E): C 176.300 176.300 176.856 -0.556 RESID 23 (E): CA 54.600 54.600 56.614 -2.014 RESID 23 (E): CB 29.500 29.500 30.676 -1.176 RESID 23 (E): H 8.680 8.680 8.158 0.522 RESID 24 (G): N 108.100 108.100 108.137 -0.037 RESID 24 (G): C 173.100 173.100 172.136 0.964 RESID 24 (G): CA 42.900 42.900 44.999 -2.099 RESID 24 (G): H 7.230 7.230 7.813 -0.583 RESID 25 (V): N 121.500 121.500 118.714 2.786 RESID 25 (V): HA 3.590 3.590 3.986 -0.396 RESID 25 (V): CA 59.300 59.300 58.062 1.238 RESID 25 (V): CB 32.100 32.100 33.620 -1.520 RESID 25 (V): H 8.050 8.050 8.025 0.025 RESID 26 (P): HA 4.320 4.320 4.441 -0.121 RESID 26 (P): C 177.600 177.600 177.939 -0.339 RESID 26 (P): CA 62.900 62.900 62.297 0.603 RESID 26 (P): CB 33.100 33.100 33.062 0.038 RESID 27 (G): N 109.000 109.000 109.182 -0.182 RESID 27 (G): CA 49.100 49.100 47.483 1.617 RESID 27 (G): H 8.930 8.930 8.799 0.131 RESID 28 (P): HA 4.390 4.390 4.412 -0.022 RESID 28 (P): C 175.800 175.800 176.461 -0.661 RESID 28 (P): CA 64.400 64.400 64.926 -0.526 RESID 28 (P): CB 31.900 31.900 31.300 0.600 RESID 29 (D): N 115.000 115.000 117.681 -2.681 RESID 29 (D): HA 4.490 4.490 4.695 -0.205 RESID 29 (D): C 177.000 177.000 177.803 -0.803 RESID 29 (D): CA 53.900 53.900 55.940 -2.039 RESID 29 (D): CB 40.700 40.700 42.035 -1.335 RESID 29 (D): H 7.760 7.760 7.751 0.009 RESID 30 (R): N 119.900 119.900 121.630 -1.730 RESID 30 (R): HA 3.570 3.570 3.999 -0.429 RESID 30 (R): C 176.500 176.500 178.681 -2.181 RESID 30 (R): CA 61.900 61.900 59.696 2.204 RESID 30 (R): CB 30.500 30.500 30.406 0.094 RESID 30 (R): H 7.460 7.460 8.098 -0.638 RESID 31 (V): N 117.600 117.600 120.298 -2.698 RESID 31 (V): HA 3.820 3.820 3.869 -0.049 RESID 31 (V): CA 68.700 68.700 68.490 0.209 RESID 31 (V): CB 28.800 28.800 29.477 -0.678 RESID 31 (V): H 9.080 9.080 8.254 0.826 RESID 32 (P): C 177.000 177.000 178.710 -1.710 RESID 32 (P): CA 65.200 65.200 65.881 -0.681 RESID 32 (P): CB 30.800 30.800 31.207 -0.407 RESID 33 (L): N 115.200 115.200 120.887 -5.687 RESID 33 (L): HA 4.120 4.120 4.088 0.032 RESID 33 (L): C 178.600 178.600 178.521 0.079 RESID 33 (L): CA 58.400 58.400 58.024 0.376 RESID 33 (L): CB 41.500 41.500 41.307 0.193 RESID 33 (L): H 8.010 8.010 8.112 -0.102 RESID 34 (L): N 120.400 120.400 119.277 1.123 RESID 34 (L): HA 3.930 3.930 4.046 -0.116 RESID 34 (L): CA 58.100 58.100 57.606 0.494 RESID 34 (L): CB 40.900 40.900 40.391 0.509 RESID 34 (L): H 8.220 8.220 8.340 -0.120 RESID 35 (A): N 123.100 123.100 122.476 0.624 RESID 35 (A): HA 4.040 4.040 4.144 -0.104 RESID 35 (A): C 179.500 179.500 179.685 -0.185 RESID 35 (A): CA 55.500 55.500 54.888 0.612 RESID 35 (A): CB 17.900 17.900 18.442 -0.542 RESID 35 (A): H 8.560 8.560 8.027 0.533 RESID 36 (L): N 117.600 117.600 118.645 -1.045 RESID 36 (L): HA 4.120 4.120 4.241 -0.121 RESID 36 (L): C 180.100 180.100 179.348 0.752 RESID 36 (L): CA 58.200 58.200 57.661 0.539 RESID 36 (L): CB 42.800 42.800 41.768 1.032 RESID 36 (L): H 7.850 7.850 7.913 -0.063 RESID 37 (L): N 116.700 116.700 120.198 -3.498 RESID 37 (L): HA 4.100 4.100 4.076 0.024 RESID 37 (L): C 180.100 180.100 178.656 1.444 RESID 37 (L): CA 58.300 58.300 58.227 0.073 RESID 37 (L): CB 42.200 42.200 41.818 0.383 RESID 37 (L): H 8.730 8.730 8.267 0.463 RESID 38 (T): N 110.600 110.600 108.415 2.185 RESID 38 (T): HA 4.440 4.440 4.078 0.362 RESID 38 (T): C 175.100 175.100 175.653 -0.553 RESID 38 (T): CA 64.200 64.200 64.086 0.114 RESID 38 (T): CB 70.000 70.000 68.736 1.264 RESID 38 (T): H 8.660 8.660 8.375 0.285 RESID 39 (R): N 118.000 118.000 120.477 -2.477 RESID 39 (R): HA 4.280 4.280 4.167 0.113 RESID 39 (R): C 177.300 177.300 177.775 -0.475 RESID 39 (R): CA 58.300 58.300 58.244 0.056 RESID 39 (R): CB 30.200 30.200 29.955 0.245 RESID 39 (R): H 7.180 7.180 7.607 -0.427 RESID 40 (R): N 114.400 114.400 115.117 -0.717 RESID 40 (R): C 174.800 174.800 176.714 -1.914 RESID 40 (R): CA 55.300 55.300 56.132 -0.832 RESID 40 (R): CB 34.600 34.600 31.614 2.986 RESID 40 (R): H 7.520 7.520 7.636 -0.116 RESID 41 (L): N 119.400 119.400 121.827 -2.427 RESID 41 (L): C 177.100 177.100 176.922 0.178 RESID 41 (L): CA 53.700 53.700 55.256 -1.556 RESID 41 (L): CB 44.400 44.400 42.046 2.354 RESID 41 (L): H 8.380 8.380 7.869 0.511 RESID 42 (T): N 112.000 112.000 115.087 -3.087 RESID 42 (T): HA 4.440 4.440 4.332 0.108 RESID 42 (T): C 175.800 175.800 175.555 0.245 RESID 42 (T): CA 60.500 60.500 60.955 -0.455 RESID 42 (T): CB 70.800 70.800 70.382 0.419 RESID 42 (T): H 9.330 9.330 8.397 0.933 RESID 43 (N): N 119.900 119.900 120.421 -0.521 RESID 43 (N): HA 4.250 4.250 4.381 -0.132 RESID 43 (N): C 177.900 177.900 177.354 0.546 RESID 43 (N): CA 56.700 56.700 57.111 -0.411 RESID 43 (N): CB 37.200 37.200 38.138 -0.938 RESID 43 (N): H 9.140 9.140 8.795 0.345 RESID 44 (D): N 118.000 118.000 119.189 -1.189 RESID 44 (D): HA 4.400 4.400 4.366 0.034 RESID 44 (D): C 179.600 179.600 178.318 1.282 RESID 44 (D): CB 40.300 40.300 40.823 -0.523 RESID 44 (D): H 8.360 8.360 8.700 -0.340 RESID 45 (E): N 122.600 122.600 119.995 2.605 RESID 45 (E): HA 3.970 3.970 4.088 -0.118 RESID 45 (E): CA 59.400 59.400 59.014 0.386 RESID 45 (E): CB 30.300 30.300 29.838 0.462 RESID 45 (E): H 7.850 7.850 7.631 0.219 RESID 46 (I): N 118.900 118.900 120.994 -2.094 RESID 46 (I): HA 3.430 3.430 3.750 -0.320 RESID 46 (I): CA 66.000 66.000 64.236 1.764 RESID 46 (I): CB 37.700 37.700 37.755 -0.055 RESID 46 (I): H 8.290 8.290 8.469 -0.179 RESID 47 (K): N 118.900 118.900 119.629 -0.729 RESID 47 (K): HA 3.870 3.870 3.907 -0.037 RESID 47 (K): C 178.400 178.400 178.835 -0.435 RESID 47 (K): CA 60.300 60.300 59.891 0.409 RESID 47 (K): CB 32.600 32.600 32.181 0.419 RESID 47 (K): H 8.290 8.290 8.159 0.131 RESID 48 (A): N 121.100 121.100 122.580 -1.480 RESID 48 (A): HA 4.170 4.170 3.964 0.206 RESID 48 (A): CA 55.100 55.100 55.318 -0.218 RESID 48 (A): CB 18.000 18.000 18.233 -0.233 RESID 48 (A): H 7.710 7.710 8.132 -0.422 RESID 49 (I): N 119.900 119.900 117.515 2.385 RESID 49 (I): HA 3.650 3.650 3.785 -0.135 RESID 49 (I): C 177.300 177.300 177.994 -0.694 RESID 49 (I): CA 65.000 65.000 63.321 1.679 RESID 49 (I): CB 38.100 38.100 36.427 1.673 RESID 49 (I): H 8.130 8.130 8.299 -0.169 RESID 50 (A): N 122.000 122.000 123.727 -1.727 RESID 50 (A): HA 3.860 3.860 3.949 -0.089 RESID 50 (A): C 179.800 179.800 179.699 0.101 RESID 50 (A): CA 55.700 55.700 55.491 0.209 RESID 50 (A): CB 17.900 17.900 18.244 -0.344 RESID 50 (A): H 8.730 8.730 7.656 1.074 RESID 51 (E): N 116.900 116.900 117.408 -0.508 RESID 51 (E): HA 4.020 4.020 4.036 -0.016 RESID 51 (E): CA 59.400 59.400 59.264 0.136 RESID 51 (E): CB 29.500 29.500 29.419 0.081 RESID 51 (E): H 8.220 8.220 8.363 -0.143 RESID 52 (D): N 120.300 120.300 119.182 1.118 RESID 52 (D): HA 4.390 4.390 4.584 -0.194 RESID 52 (D): C 178.900 178.900 178.915 -0.015 RESID 52 (D): CA 57.500 57.500 56.801 0.699 RESID 52 (D): CB 42.500 42.500 41.512 0.988 RESID 52 (D): H 7.700 7.700 7.815 -0.115 RESID 53 (L): N 118.300 118.300 120.285 -1.985 RESID 53 (L): HA 3.730 3.730 3.973 -0.243 RESID 53 (L): C 179.000 179.000 178.742 0.258 RESID 53 (L): CA 57.500 57.500 57.435 0.065 RESID 53 (L): CB 41.100 41.100 41.598 -0.498 RESID 53 (L): H 8.290 8.290 8.297 -0.007 RESID 54 (E): N 118.700 118.700 118.995 -0.295 RESID 54 (E): HA 4.220 4.220 4.360 -0.140 RESID 54 (E): C 178.200 178.200 178.045 0.155 RESID 54 (E): CA 58.700 58.700 58.650 0.050 RESID 54 (E): CB 29.900 29.900 29.394 0.506 RESID 54 (E): H 8.070 8.070 8.147 -0.077 RESID 55 (K): N 117.700 117.700 116.299 1.401 RESID 55 (K): HA 4.150 4.150 4.172 -0.022 RESID 55 (K): CA 58.300 58.300 57.023 1.277 RESID 55 (K): CB 32.700 32.700 32.166 0.534 RESID 55 (K): H 7.750 7.750 7.821 -0.071 RESID 56 (R): N 117.100 117.100 118.016 -0.916 RESID 56 (R): HA 4.270 4.270 4.328 -0.058 RESID 56 (R): CA 56.800 56.800 57.127 -0.327 RESID 56 (R): CB 31.000 31.000 31.437 -0.437 RESID 56 (R): H 8.270 8.270 7.754 0.516 RESID 57 (A): HA 4.360 4.360 4.370 -0.010 RESID 57 (A): CA 52.100 52.100 52.076 0.024 RESID 57 (A): CB 19.200 19.200 20.722 -1.522 RESID 58 (H): HA 4.510 4.510 4.897 -0.387 RESID 58 (H): CA 56.200 56.200 55.740 0.460 RESID 58 (H): CB 27.300 27.300 29.686 -2.386 RESID 59 (F): N 120.400 120.400 123.801 -3.401 RESID 59 (F): C 175.500 175.500 176.408 -0.908 RESID 59 (F): CA 57.200 57.200 58.273 -1.073 RESID 59 (F): CB 39.300 39.300 39.787 -0.487 RESID 59 (F): H 7.710 7.710 8.646 -0.936 RESID 60 (D): N 120.800 120.800 117.399 3.401 RESID 60 (D): HA 4.490 4.490 4.109 0.381 RESID 60 (D): CA 54.300 54.300 57.283 -2.983 RESID 60 (D): CB 41.100 41.100 39.515 1.585 RESID 60 (D): H 8.180 8.180 8.640 -0.460 RESID 61 (H): N 118.300 118.300 118.921 -0.621 RESID 61 (H): HA 4.390 4.390 4.561 -0.171 RESID 61 (H): CA 56.700 56.700 57.746 -1.046 RESID 61 (H): CB 28.800 28.800 30.325 -1.524 RESID 61 (H): H 8.550 8.550 8.527 0.023 RESID 62 (I): HA 4.010 4.010 4.160 -0.150 RESID 62 (I): C 173.800 173.800 175.509 -1.709 RESID 62 (I): CA 66.500 66.500 60.511 5.989 RESID 62 (I): CB 40.100 40.100 37.663 2.437 RESID 63 (D): N 125.100 125.100 120.740 4.360 RESID 63 (D): HA 4.600 4.600 4.424 0.176 RESID 63 (D): CA 52.800 52.800 54.402 -1.602 RESID 63 (D): CB 40.500 40.500 42.401 -1.901 RESID 63 (D): H 8.360 8.360 7.480 0.880 RESID 64 (I): HA 3.670 3.670 4.129 -0.459 RESID 64 (I): C 177.000 177.000 176.254 0.746 RESID 64 (I): CA 62.100 62.100 62.887 -0.787 RESID 64 (I): CB 36.600 36.600 38.725 -2.125 RESID 65 (G): N 107.600 107.600 108.173 -0.573 RESID 65 (G): C 177.000 177.000 175.781 1.219 RESID 65 (G): CA 47.300 47.300 47.024 0.276 RESID 65 (G): H 8.440 8.440 8.047 0.393 RESID 66 (V): N 121.800 121.800 121.990 -0.190 RESID 66 (V): HA 3.760 3.760 3.612 0.148 RESID 66 (V): C 178.500 178.500 177.718 0.782 RESID 66 (V): CA 65.600 65.600 65.335 0.265 RESID 66 (V): CB 32.000 32.000 31.656 0.344 RESID 66 (V): H 7.550 7.550 7.675 -0.125 RESID 67 (L): N 120.900 120.900 118.975 1.925 RESID 67 (L): HA 4.070 4.070 4.036 0.034 RESID 67 (L): C 179.000 179.000 179.097 -0.097 RESID 67 (L): CA 57.600 57.600 57.538 0.062 RESID 67 (L): CB 42.300 42.300 40.618 1.682 RESID 67 (L): H 7.650 7.650 7.402 0.248 RESID 68 (I): N 118.900 118.900 117.658 1.242 RESID 68 (I): HA 3.710 3.710 3.788 -0.078 RESID 68 (I): C 179.500 179.500 178.169 1.331 RESID 68 (I): CA 65.200 65.200 64.822 0.378 RESID 68 (I): CB 37.500 37.500 37.385 0.115 RESID 68 (I): H 8.580 8.580 7.634 0.946 RESID 69 (T): N 118.100 118.100 114.828 3.272 RESID 69 (T): HA 3.940 3.940 4.041 -0.101 RESID 69 (T): C 176.200 176.200 175.632 0.568 RESID 69 (T): CA 66.600 66.600 66.073 0.527 RESID 69 (T): CB 68.500 68.500 68.321 0.179 RESID 69 (T): H 7.840 7.840 7.708 0.132 RESID 70 (Q): N 121.600 121.600 119.733 1.867 RESID 70 (Q): HA 4.110 4.110 4.168 -0.058 RESID 70 (Q): C 178.100 178.100 177.969 0.131 RESID 70 (Q): CA 59.100 59.100 58.383 0.717 RESID 70 (Q): CB 28.300 28.300 28.912 -0.612 RESID 70 (Q): H 8.100 8.100 7.558 0.542 RESID 71 (M): N 118.700 118.700 119.275 -0.575 RESID 71 (M): HA 4.010 4.010 4.546 -0.536 RESID 71 (M): C 176.300 176.300 178.962 -2.662 RESID 71 (M): CA 58.100 58.100 58.775 -0.675 RESID 71 (M): CB 33.600 33.600 32.676 0.924 RESID 71 (M): H 8.350 8.350 8.571 -0.221 RESID 72 (T): N 111.600 111.600 112.660 -1.060 RESID 72 (T): HA 3.940 3.940 4.146 -0.206 RESID 72 (T): C 175.800 175.800 175.353 0.447 RESID 72 (T): CA 65.300 65.300 65.206 0.095 RESID 72 (T): CB 69.100 69.100 69.043 0.057 RESID 72 (T): H 7.840 7.840 7.920 -0.080 RESID 73 (D): N 121.100 121.100 119.341 1.759 RESID 73 (D): HA 4.530 4.530 4.739 -0.209 RESID 73 (D): C 176.600 176.600 175.540 1.060 RESID 73 (D): CA 56.200 56.200 55.035 1.165 RESID 73 (D): CB 41.400 41.400 42.764 -1.364 RESID 73 (D): H 7.840 7.840 7.689 0.151 RESID 74 (E): N 121.100 121.100 119.159 1.941 RESID 74 (E): HA 4.340 4.340 4.590 -0.250 RESID 74 (E): C 173.800 173.800 174.994 -1.194 RESID 74 (E): CA 55.500 55.500 55.574 -0.074 RESID 74 (E): CB 30.600 30.600 31.933 -1.333 RESID 74 (E): H 7.980 7.980 8.251 -0.271 RESID 75 (M): N 125.800 125.800 126.927 -1.127 RESID 75 (M): HA 4.710 4.710 4.615 0.095 RESID 75 (M): CA 53.800 53.800 54.114 -0.314 RESID 75 (M): CB 31.700 31.700 31.951 -0.251 RESID 75 (M): H 8.380 8.380 8.780 -0.400 RESID 76 (P): HA 4.510 4.510 4.356 0.154 RESID 76 (P): C 175.700 175.700 176.436 -0.736 RESID 76 (P): CA 62.000 62.000 63.699 -1.699 RESID 76 (P): CB 31.800 31.800 32.332 -0.532 RESID 77 (R): N 119.700 119.700 117.863 1.837 RESID 77 (R): HA 4.270 4.270 4.672 -0.402 RESID 77 (R): CA 55.800 55.800 54.904 0.896 RESID 77 (R): CB 30.700 30.700 31.979 -1.279 RESID 77 (R): H 8.940 8.940 8.023 0.917 RESID 78 (E): N 124.700 124.700 125.861 -1.161 RESID 78 (E): HA 3.960 3.960 4.042 -0.082 RESID 78 (E): C 179.000 179.000 178.235 0.765 RESID 78 (E): CA 59.800 59.800 60.106 -0.306 RESID 78 (E): CB 29.000 29.000 29.413 -0.413 RESID 78 (E): H 9.170 9.170 8.958 0.212 RESID 79 (E): N 116.800 116.800 119.377 -2.577 RESID 79 (E): HA 4.120 4.120 4.189 -0.069 RESID 79 (E): C 179.100 179.100 178.282 0.818 RESID 79 (E): CA 59.700 59.700 60.021 -0.321 RESID 79 (E): CB 29.000 29.000 29.196 -0.196 RESID 79 (E): H 9.660 9.660 8.549 1.111 RESID 80 (D): N 120.000 120.000 119.839 0.161 RESID 80 (D): HA 4.690 4.690 4.469 0.221 RESID 80 (D): C 177.300 177.300 178.489 -1.189 RESID 80 (D): CA 57.400 57.400 57.955 -0.555 RESID 80 (D): CB 41.600 41.600 40.496 1.104 RESID 80 (D): H 7.310 7.310 8.211 -0.901 RESID 81 (I): N 120.100 120.100 120.781 -0.681 RESID 81 (I): HA 3.490 3.490 3.639 -0.149 RESID 81 (I): CA 66.300 66.300 65.893 0.407 RESID 81 (I): CB 38.300 38.300 38.043 0.257 RESID 81 (I): H 7.610 7.610 8.334 -0.724 RESID 82 (E): N 118.100 118.100 118.564 -0.464 RESID 82 (E): HA 4.280 4.280 4.054 0.226 RESID 82 (E): C 177.800 177.800 178.708 -0.908 RESID 82 (E): CA 58.000 58.000 59.281 -1.281 RESID 82 (E): CB 28.800 28.800 29.026 -0.226 RESID 82 (E): H 8.550 8.550 8.616 -0.066 RESID 83 (R): N 119.900 119.900 121.246 -1.346 RESID 83 (R): HA 4.030 4.030 4.063 -0.033 RESID 83 (R): C 179.400 179.400 178.574 0.826 RESID 83 (R): CA 59.900 59.900 59.309 0.591 RESID 83 (R): CB 29.600 29.600 30.164 -0.564 RESID 83 (R): H 7.590 7.590 7.830 -0.240 RESID 84 (V): N 120.400 120.400 119.860 0.540 RESID 84 (V): HA 3.750 3.750 3.946 -0.196 RESID 84 (V): C 177.400 177.400 177.774 -0.374 RESID 84 (V): CA 66.900 66.900 65.756 1.144 RESID 84 (V): CB 31.900 31.900 32.048 -0.148 RESID 84 (V): H 7.550 7.550 8.490 -0.940 RESID 85 (R): N 121.600 121.600 119.827 1.773 RESID 85 (R): HA 4.010 4.010 4.235 -0.225 RESID 85 (R): C 178.100 178.100 178.850 -0.750 RESID 85 (R): CA 60.900 60.900 59.906 0.994 RESID 85 (R): CB 30.200 30.200 30.039 0.161 RESID 85 (R): H 9.090 9.090 8.461 0.629 RESID 86 (R): N 115.600 115.600 118.537 -2.937 RESID 86 (R): HA 3.880 3.880 4.096 -0.216 RESID 86 (R): C 179.000 179.000 178.558 0.442 RESID 86 (R): CA 59.400 59.400 59.071 0.329 RESID 86 (R): CB 30.400 30.400 29.362 1.038 RESID 86 (R): H 8.660 8.660 8.442 0.218 RESID 87 (H): N 118.000 118.000 120.141 -2.141 RESID 87 (H): HA 4.360 4.360 4.326 0.034 RESID 87 (H): C 178.400 178.400 177.650 0.750 RESID 87 (H): CA 59.600 59.600 58.380 1.220 RESID 87 (H): CB 30.700 30.700 30.287 0.413 RESID 87 (H): H 7.640 7.640 7.704 -0.064 RESID 88 (L): N 119.600 119.600 119.346 0.254 RESID 88 (L): HA 3.580 3.580 4.074 -0.494 RESID 88 (L): C 180.000 180.000 178.710 1.290 RESID 88 (L): CA 57.200 57.200 56.684 0.516 RESID 88 (L): CB 42.600 42.600 40.953 1.647 RESID 88 (L): H 8.650 8.650 8.460 0.190 RESID 89 (A): N 118.500 118.500 122.291 -3.791 RESID 89 (A): HA 5.360 5.360 4.682 0.678 RESID 89 (A): C 180.400 180.400 179.632 0.768 RESID 89 (A): CA 53.600 53.600 54.896 -1.296 RESID 89 (A): CB 18.100 18.100 18.418 -0.318 RESID 89 (A): H 8.870 8.870 8.286 0.584 RESID 90 (L): N 119.400 119.400 116.929 2.471 RESID 90 (L): HA 4.210 4.210 4.034 0.176 RESID 90 (L): C 179.100 179.100 179.143 -0.043 RESID 90 (L): CA 57.500 57.500 57.111 0.389 RESID 90 (L): CB 41.700 41.700 41.851 -0.151 RESID 90 (L): H 7.390 7.390 7.630 -0.240 RESID 91 (Q): N 114.500 114.500 115.921 -1.421 RESID 91 (Q): HA 4.700 4.700 4.366 0.334 RESID 91 (Q): C 175.800 175.800 176.895 -1.095 RESID 91 (Q): CA 54.500 54.500 56.608 -2.108 RESID 91 (Q): CB 28.100 28.100 30.186 -2.086 RESID 91 (Q): H 7.810 7.810 7.895 -0.085 RESID 92 (G): N 107.900 107.900 105.256 2.644 RESID 92 (G): C 172.100 172.100 171.619 0.481 RESID 92 (G): CA 44.000 44.000 44.861 -0.861 RESID 92 (G): H 7.710 7.710 8.202 -0.492 RESID 93 (W): N 114.200 114.200 122.078 -7.878 RESID 93 (W): CA 56.000 56.000 54.253 1.747 RESID 93 (W): CB 29.200 29.200 30.664 -1.464 RESID 93 (W): H 8.450 8.450 8.357 0.093 RESID 94 (P): HA 4.460 4.460 3.979 0.481 RESID 94 (P): CA 62.800 62.800 64.200 -1.400 RESID 94 (P): CB 31.600 31.600 30.929 0.671 RESID 95 (L): HA 3.500 3.500 4.229 -0.729 RESID 95 (L): C 175.000 175.000 177.799 -2.799 RESID 95 (L): CA 56.100 56.100 56.224 -0.124 RESID 95 (L): CB 42.100 42.100 40.529 1.571 RESID 96 (D): N 114.000 114.000 119.207 -5.207 RESID 96 (D): HA 4.950 4.950 4.641 0.309 RESID 96 (D): C 175.800 175.800 176.212 -0.412 RESID 96 (D): CA 54.000 54.000 56.283 -2.283 RESID 96 (D): CB 41.900 41.900 42.327 -0.427 RESID 96 (D): H 7.230 7.230 7.523 -0.293 RESID 97 (D): N 123.200 123.200 118.952 4.248 RESID 97 (D): HA 4.610 4.610 4.994 -0.384 RESID 97 (D): CA 53.500 53.500 50.877 2.623 RESID 97 (D): CB 38.700 38.700 42.754 -4.054 RESID 97 (D): H 7.420 7.420 7.746 -0.326 RESID 98 (P): HA 4.290 4.290 4.432 -0.142 RESID 98 (P): C 177.500 177.500 176.670 0.830 RESID 98 (P): CA 62.700 62.700 62.229 0.471 RESID 98 (P): CB 31.900 31.900 33.473 -1.573 RESID 99 (R): N 121.300 121.300 121.119 0.181 RESID 99 (R): HA 3.710 3.710 4.081 -0.371 RESID 99 (R): C 176.500 176.500 176.019 0.481 RESID 99 (R): CA 56.100 56.100 56.947 -0.847 RESID 99 (R): CB 30.500 30.500 29.724 0.777 RESID 99 (R): H 8.390 8.390 8.006 0.384 RESID 100 (D): N 119.600 119.600 119.511 0.089 RESID 100 (D): HA 4.500 4.500 4.351 0.149 RESID 100 (D): C 177.000 177.000 177.332 -0.332 RESID 100 (D): CA 54.700 54.700 54.973 -0.273 RESID 100 (D): CB 40.900 40.900 40.704 0.196 RESID 100 (D): H 8.260 8.260 7.753 0.507 RESID 101 (G): N 109.300 109.300 113.597 -4.297 RESID 101 (G): CA 45.400 45.400 45.157 0.243 RESID 101 (G): H 8.450 8.450 8.571 -0.121 RESID 102 (E): N 119.800 119.800 120.237 -0.437 RESID 102 (E): HA 4.310 4.310 4.517 -0.207 RESID 102 (E): CA 56.000 56.000 54.752 1.248 RESID 102 (E): CB 30.500 30.500 29.936 0.564 RESID 102 (E): H 8.140 8.140 7.940 0.200 RESID 103 (E): N 123.000 123.000 124.611 -1.611 RESID 103 (E): HA 4.560 4.560 4.373 0.187 RESID 103 (E): CA 54.300 54.300 54.920 -0.620 RESID 103 (E): CB 29.600 29.600 29.255 0.345 RESID 103 (E): H 8.580 8.580 8.562 0.018 RESID 104 (P): HA 4.480 4.480 4.372 0.108 RESID 104 (P): C 176.800 176.800 175.289 1.511 RESID 104 (P): CA 63.400 63.400 63.081 0.319 RESID 104 (P): CB 32.100 32.100 30.491 1.609 RESID 105 (D): N 120.400 120.400 119.388 1.012 RESID 105 (D): HA 4.580 4.580 4.639 -0.059 RESID 105 (D): C 177.100 177.100 176.110 0.990 RESID 105 (D): CA 54.300 54.300 53.513 0.787 RESID 105 (D): CB 41.400 41.400 40.853 0.547 RESID 105 (D): H 8.500 8.500 7.767 0.733 RESID 106 (G): N 109.300 109.300 111.679 -2.379 RESID 106 (G): C 174.600 174.600 174.591 0.009 RESID 106 (G): CA 45.400 45.400 45.053 0.347 RESID 106 (G): H 8.360 8.360 8.748 -0.388 RESID 107 (E): N 120.400 120.400 118.754 1.646 RESID 107 (E): HA 4.340 4.340 4.028 0.312 RESID 107 (E): C 177.100 177.100 175.606 1.494 RESID 107 (E): CA 56.500 56.500 56.472 0.028 RESID 107 (E): CB 30.200 30.200 28.119 2.080 RESID 107 (E): H 8.410 8.410 8.534 -0.124 RESID 108 (S): N 116.600 116.600 114.298 2.302 RESID 108 (S): HA 4.450 4.450 4.377 0.073 RESID 108 (S): C 175.300 175.300 176.297 -0.997 RESID 108 (S): CA 58.700 58.700 58.928 -0.228 RESID 108 (S): CB 63.800 63.800 63.600 0.200 RESID 108 (S): H 8.460 8.460 8.017 0.443 RESID 109 (G): N 110.800 110.800 112.295 -1.495 RESID 109 (G): C 174.500 174.500 174.746 -0.246 RESID 109 (G): CA 45.300 45.300 45.763 -0.463 RESID 109 (G): H 8.500 8.500 8.825 -0.325 RESID 110 (G): N 108.800 108.800 108.306 0.494 RESID 110 (G): CA 44.400 44.400 45.265 -0.865 RESID 110 (G): H 8.140 8.140 8.443 -0.303 RESID 111 (P): HA 4.610 4.610 4.840 -0.230 RESID 111 (P): C 176.000 176.000 176.696 -0.696 RESID 111 (P): CA 62.600 62.600 62.550 0.050 RESID 111 (P): CB 34.600 34.600 32.529 2.071 N HA C CA CB H RESID 3 (G): -3.131 ----- 0.812 0.485 ----- 0.215 RESID 4 (S): -1.054 -0.470 2.014 1.112 -1.308 0.502 RESID 5 (M): 3.647 -0.215 ----- 0.369 -1.897 0.340 RESID 6 (V): 3.179 -0.435 0.840 1.847 -1.122 -0.199 RESID 7 (N): 2.684 0.049 -1.861 -0.081 -0.331 -0.339 RESID 8 (A): 0.408 ----- 0.637 0.161 -0.492 0.307 RESID 9 (F): 2.639 0.184 0.036 -0.153 0.088 0.091 RESID 10 (L): -2.324 -0.363 0.583 0.472 0.089 0.377 RESID 11 (A): -0.724 0.044 1.280 -0.454 -0.094 -0.322 RESID 12 (K): 0.954 0.001 0.858 0.438 -0.400 -0.030 RESID 13 (I): 0.700 -0.126 -0.040 -1.077 -1.368 -0.306 RESID 14 (A): 0.456 -0.101 -0.554 0.471 -0.040 0.191 RESID 15 (A): -2.516 -0.026 1.200 0.272 -0.642 0.031 RESID 16 (W): 1.617 0.317 0.382 -1.679 -0.769 -0.362 RESID 17 (L): 1.594 0.391 0.416 0.356 0.451 0.099 RESID 18 (N): -0.921 -0.293 -0.156 -0.324 0.520 -0.098 RESID 19 (A): -0.011 -0.211 1.451 0.263 -0.945 0.060 RESID 20 (G): -1.856 ----- -0.330 1.134 ----- 0.289 RESID 21 (Y): 0.654 0.147 ----- 1.870 -0.996 -0.167 RESID 22 (P): ----- -0.116 1.837 0.440 -0.611 ----- RESID 23 (E): -0.620 0.185 -0.556 -2.014 -1.176 0.522 RESID 24 (G): -0.037 ----- 0.964 -2.099 ----- -0.583 RESID 25 (V): 2.786 -0.396 ----- 1.238 -1.520 0.025 RESID 26 (P): ----- -0.121 -0.339 0.603 0.038 ----- RESID 27 (G): -0.182 ----- ----- 1.617 ----- 0.131 RESID 28 (P): ----- -0.022 -0.661 -0.526 0.600 ----- RESID 29 (D): -2.681 -0.205 -0.803 -2.039 -1.335 0.009 RESID 30 (R): -1.730 -0.429 -2.181 2.204 0.094 -0.638 RESID 31 (V): -2.698 -0.049 ----- 0.209 -0.678 0.826 RESID 32 (P): ----- ----- -1.710 -0.681 -0.407 ----- RESID 33 (L): -5.687 0.032 0.079 0.376 0.193 -0.102 RESID 34 (L): 1.123 -0.116 ----- 0.494 0.509 -0.120 RESID 35 (A): 0.624 -0.104 -0.185 0.612 -0.542 0.533 RESID 36 (L): -1.045 -0.121 0.752 0.539 1.032 -0.063 RESID 37 (L): -3.498 0.024 1.444 0.073 0.383 0.463 RESID 38 (T): 2.185 0.362 -0.553 0.114 1.264 0.285 RESID 39 (R): -2.477 0.113 -0.475 0.056 0.245 -0.427 RESID 40 (R): -0.717 ----- -1.914 -0.832 2.986 -0.116 RESID 41 (L): -2.427 ----- 0.178 -1.556 2.354 0.511 RESID 42 (T): -3.087 0.108 0.245 -0.455 0.419 0.933 RESID 43 (N): -0.521 -0.132 0.546 -0.411 -0.938 0.345 RESID 44 (D): -1.189 0.034 1.282 ----- -0.523 -0.340 RESID 45 (E): 2.605 -0.118 ----- 0.386 0.462 0.219 RESID 46 (I): -2.094 -0.320 ----- 1.764 -0.055 -0.179 RESID 47 (K): -0.729 -0.037 -0.435 0.409 0.419 0.131 RESID 48 (A): -1.480 0.206 ----- -0.218 -0.233 -0.422 RESID 49 (I): 2.385 -0.135 -0.694 1.679 1.673 -0.169 RESID 50 (A): -1.727 -0.089 0.101 0.209 -0.344 1.074 RESID 51 (E): -0.508 -0.016 ----- 0.136 0.081 -0.143 RESID 52 (D): 1.118 -0.194 -0.015 0.699 0.988 -0.115 RESID 53 (L): -1.985 -0.243 0.258 0.065 -0.498 -0.007 RESID 54 (E): -0.295 -0.140 0.155 0.050 0.506 -0.077 RESID 55 (K): 1.401 -0.022 ----- 1.277 0.534 -0.071 RESID 56 (R): -0.916 -0.058 ----- -0.327 -0.437 0.516 RESID 57 (A): ----- -0.010 ----- 0.024 -1.522 ----- RESID 58 (H): ----- -0.387 ----- 0.460 -2.386 ----- RESID 59 (F): -3.401 ----- -0.908 -1.073 -0.487 -0.936 RESID 60 (D): 3.401 0.381 ----- -2.983 1.585 -0.460 RESID 61 (H): -0.621 -0.171 ----- -1.046 -1.524 0.023 RESID 62 (I): ----- -0.150 -1.709 5.989 2.437 ----- RESID 63 (D): 4.360 0.176 ----- -1.602 -1.901 0.880 RESID 64 (I): ----- -0.459 0.746 -0.787 -2.125 ----- RESID 65 (G): -0.573 ----- 1.219 0.276 ----- 0.393 RESID 66 (V): -0.190 0.148 0.782 0.265 0.344 -0.125 RESID 67 (L): 1.925 0.034 -0.097 0.062 1.682 0.248 RESID 68 (I): 1.242 -0.078 1.331 0.378 0.115 0.946 RESID 69 (T): 3.272 -0.101 0.568 0.527 0.179 0.132 RESID 70 (Q): 1.867 -0.058 0.131 0.717 -0.612 0.542 RESID 71 (M): -0.575 -0.536 -2.662 -0.675 0.924 -0.221 RESID 72 (T): -1.060 -0.206 0.447 0.095 0.057 -0.080 RESID 73 (D): 1.759 -0.209 1.060 1.165 -1.364 0.151 RESID 74 (E): 1.941 -0.250 -1.194 -0.074 -1.333 -0.271 RESID 75 (M): -1.127 0.095 ----- -0.314 -0.251 -0.400 RESID 76 (P): ----- 0.154 -0.736 -1.699 -0.532 ----- RESID 77 (R): 1.837 -0.402 ----- 0.896 -1.279 0.917 RESID 78 (E): -1.161 -0.082 0.765 -0.306 -0.413 0.212 RESID 79 (E): -2.577 -0.069 0.818 -0.321 -0.196 1.111 RESID 80 (D): 0.161 0.221 -1.189 -0.555 1.104 -0.901 RESID 81 (I): -0.681 -0.149 ----- 0.407 0.257 -0.724 RESID 82 (E): -0.464 0.226 -0.908 -1.281 -0.226 -0.066 RESID 83 (R): -1.346 -0.033 0.826 0.591 -0.564 -0.240 RESID 84 (V): 0.540 -0.196 -0.374 1.144 -0.148 -0.940 RESID 85 (R): 1.773 -0.225 -0.750 0.994 0.161 0.629 RESID 86 (R): -2.937 -0.216 0.442 0.329 1.038 0.218 RESID 87 (H): -2.141 0.034 0.750 1.220 0.413 -0.064 RESID 88 (L): 0.254 -0.494 1.290 0.516 1.647 0.190 RESID 89 (A): -3.791 0.678 0.768 -1.296 -0.318 0.584 RESID 90 (L): 2.471 0.176 -0.043 0.389 -0.151 -0.240 RESID 91 (Q): -1.421 0.334 -1.095 -2.108 -2.086 -0.085 RESID 92 (G): 2.644 ----- 0.481 -0.861 ----- -0.492 RESID 93 (W): -7.878 ----- ----- 1.747 -1.464 0.093 RESID 94 (P): ----- 0.481 ----- -1.400 0.671 ----- RESID 95 (L): ----- -0.729 -2.799 -0.124 1.571 ----- RESID 96 (D): -5.207 0.309 -0.412 -2.283 -0.427 -0.293 RESID 97 (D): 4.248 -0.384 ----- 2.623 -4.054 -0.326 RESID 98 (P): ----- -0.142 0.830 0.471 -1.573 ----- RESID 99 (R): 0.181 -0.371 0.481 -0.847 0.777 0.384 RESID 100 (D): 0.089 0.149 -0.332 -0.273 0.196 0.507 RESID 101 (G): -4.297 ----- ----- 0.243 ----- -0.121 RESID 102 (E): -0.437 -0.207 ----- 1.248 0.564 0.200 RESID 103 (E): -1.611 0.187 ----- -0.620 0.345 0.018 RESID 104 (P): ----- 0.108 1.511 0.319 1.609 ----- RESID 105 (D): 1.012 -0.059 0.990 0.787 0.547 0.733 RESID 106 (G): -2.379 ----- 0.009 0.347 ----- -0.388 RESID 107 (E): 1.646 0.312 1.494 0.028 2.080 -0.124 RESID 108 (S): 2.302 0.073 -0.997 -0.228 0.200 0.443 RESID 109 (G): -1.495 ----- -0.246 -0.463 ----- -0.325 RESID 110 (G): 0.494 ----- ----- -0.865 ----- -0.303 RESID 111 (P): ----- -0.230 -0.696 0.050 2.071 ----- DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 95 Average Difference: 0.274 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 112 Average Difference: 0.036 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 83 Average Difference: -0.076 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 109 Average Difference: -0.098 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 100 Average Difference: 0.071 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 95 Average Difference: -0.053 +/- 0.433 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.403 0.027 RESID 2 (P): C 177.600 177.600 176.216 1.384 RESID 2 (P): CA 63.300 63.300 63.394 -0.094 RESID 2 (P): CB 32.300 32.300 31.242 1.058 RESID 3 (G): N 110.000 110.000 112.534 -2.534 RESID 3 (G): C 174.200 174.200 174.149 0.051 RESID 3 (G): CA 45.400 45.400 46.044 -0.644 RESID 3 (G): H 8.700 8.700 8.195 0.505 RESID 4 (S): N 115.400 115.400 121.114 -5.714 RESID 4 (S): HA 4.440 4.440 4.796 -0.356 RESID 4 (S): C 174.800 174.800 174.839 -0.039 RESID 4 (S): CA 58.400 58.400 58.223 0.177 RESID 4 (S): CB 63.800 63.800 62.716 1.084 RESID 4 (S): H 8.210 8.210 8.298 -0.088 RESID 5 (M): N 122.200 122.200 129.618 -7.418 RESID 5 (M): HA 4.510 4.510 4.760 -0.250 RESID 5 (M): CA 55.600 55.600 54.602 0.998 RESID 5 (M): CB 32.900 32.900 32.143 0.757 RESID 5 (M): H 8.570 8.570 7.960 0.610 RESID 6 (V): N 120.000 120.000 119.269 0.731 RESID 6 (V): HA 4.050 4.050 4.534 -0.484 RESID 6 (V): C 175.700 175.700 174.980 0.720 RESID 6 (V): CA 62.700 62.700 59.801 2.899 RESID 6 (V): CB 32.500 32.500 34.358 -1.857 RESID 6 (V): H 8.150 8.150 7.744 0.406 RESID 7 (N): N 122.000 122.000 118.737 3.263 RESID 7 (N): HA 4.660 4.660 4.681 -0.021 RESID 7 (N): C 175.200 175.200 176.825 -1.625 RESID 7 (N): CA 53.200 53.200 53.223 -0.023 RESID 7 (N): CB 38.900 38.900 39.423 -0.523 RESID 7 (N): H 8.010 8.010 8.360 -0.350 RESID 8 (A): N 126.500 126.500 127.550 -1.050 RESID 8 (A): C 180.200 180.200 179.324 0.876 RESID 8 (A): CA 55.500 55.500 55.324 0.176 RESID 8 (A): CB 18.400 18.400 18.853 -0.453 RESID 8 (A): H 9.020 9.020 8.618 0.402 RESID 9 (F): N 121.300 121.300 117.923 3.377 RESID 9 (F): HA 4.290 4.290 4.115 0.175 RESID 9 (F): C 177.200 177.200 177.150 0.050 RESID 9 (F): CA 61.300 61.300 61.420 -0.120 RESID 9 (F): CB 39.200 39.200 38.977 0.223 RESID 9 (F): H 8.570 8.570 8.242 0.328 RESID 10 (L): N 117.200 117.200 119.148 -1.948 RESID 10 (L): HA 3.700 3.700 3.781 -0.081 RESID 10 (L): C 179.700 179.700 179.114 0.586 RESID 10 (L): CA 57.600 57.600 57.091 0.509 RESID 10 (L): CB 40.700 40.700 40.191 0.509 RESID 10 (L): H 8.150 8.150 7.842 0.308 RESID 11 (A): N 121.500 121.500 122.952 -1.452 RESID 11 (A): HA 4.020 4.020 3.918 0.102 RESID 11 (A): C 180.900 180.900 179.770 1.130 RESID 11 (A): CA 55.000 55.000 55.372 -0.372 RESID 11 (A): CB 18.000 18.000 18.450 -0.450 RESID 11 (A): H 8.460 8.460 8.384 0.076 RESID 12 (K): N 120.700 120.700 118.265 2.435 RESID 12 (K): HA 4.050 4.050 4.044 0.006 RESID 12 (K): C 179.700 179.700 179.143 0.557 RESID 12 (K): CA 59.200 59.200 58.504 0.696 RESID 12 (K): CB 31.600 31.600 31.765 -0.165 RESID 12 (K): H 7.820 7.820 7.657 0.163 RESID 13 (I): N 120.100 120.100 120.132 -0.032 RESID 13 (I): HA 3.690 3.690 3.824 -0.134 RESID 13 (I): C 178.100 178.100 178.166 -0.066 RESID 13 (I): CA 63.000 63.000 63.516 -0.516 RESID 13 (I): CB 35.400 35.400 36.291 -0.891 RESID 13 (I): H 7.640 7.640 7.945 -0.305 RESID 14 (A): N 122.700 122.700 122.350 0.350 RESID 14 (A): HA 3.860 3.860 3.956 -0.096 RESID 14 (A): C 179.000 179.000 179.577 -0.577 RESID 14 (A): CA 56.000 56.000 55.480 0.520 RESID 14 (A): CB 18.000 18.000 18.029 -0.029 RESID 14 (A): H 8.680 8.680 8.458 0.222 RESID 15 (A): N 118.700 118.700 121.610 -2.910 RESID 15 (A): HA 4.090 4.090 4.065 0.025 RESID 15 (A): C 180.400 180.400 178.945 1.455 RESID 15 (A): CA 55.000 55.000 54.798 0.202 RESID 15 (A): CB 17.700 17.700 18.421 -0.721 RESID 15 (A): H 8.070 8.070 8.119 -0.049 RESID 16 (W): N 122.900 122.900 121.227 1.673 RESID 16 (W): HA 4.560 4.560 4.297 0.263 RESID 16 (W): C 178.400 178.400 177.829 0.571 RESID 16 (W): CA 59.600 59.600 61.244 -1.644 RESID 16 (W): CB 28.300 28.300 29.175 -0.875 RESID 16 (W): H 7.820 7.820 8.207 -0.387 RESID 17 (L): N 120.400 120.400 119.673 0.727 RESID 17 (L): HA 3.610 3.610 3.260 0.350 RESID 17 (L): C 179.000 179.000 178.735 0.265 RESID 17 (L): CA 57.900 57.900 57.718 0.182 RESID 17 (L): CB 42.000 42.000 41.692 0.308 RESID 17 (L): H 8.630 8.630 8.458 0.172 RESID 18 (N): N 116.200 116.200 117.272 -1.072 RESID 18 (N): HA 4.310 4.310 4.551 -0.240 RESID 18 (N): C 177.100 177.100 177.290 -0.190 RESID 18 (N): CA 55.600 55.600 55.934 -0.334 RESID 18 (N): CB 39.200 39.200 38.965 0.235 RESID 18 (N): H 8.350 8.350 8.350 -0.000 RESID 19 (A): N 119.600 119.600 120.759 -1.159 RESID 19 (A): HA 4.090 4.090 4.195 -0.105 RESID 19 (A): C 180.100 180.100 178.866 1.234 RESID 19 (A): CA 54.200 54.200 54.281 -0.081 RESID 19 (A): CB 17.600 17.600 18.480 -0.880 RESID 19 (A): H 7.920 7.920 8.204 -0.284 RESID 20 (G): N 103.500 103.500 104.621 -1.121 RESID 20 (G): C 173.800 173.800 173.290 0.510 RESID 20 (G): CA 45.800 45.800 45.137 0.663 RESID 20 (G): H 7.700 7.700 7.417 0.283 RESID 21 (Y): N 119.900 119.900 118.611 1.289 RESID 21 (Y): HA 5.170 5.170 4.935 0.235 RESID 21 (Y): CA 56.400 56.400 55.403 0.998 RESID 21 (Y): CB 37.800 37.800 39.170 -1.370 RESID 21 (Y): H 7.980 7.980 7.844 0.136 RESID 22 (P): HA 4.500 4.500 4.524 -0.024 RESID 22 (P): C 178.700 178.700 177.992 0.708 RESID 22 (P): CA 65.000 65.000 64.368 0.632 RESID 22 (P): CB 32.000 32.000 32.574 -0.574 RESID 23 (E): N 116.300 116.300 116.966 -0.666 RESID 23 (E): HA 4.570 4.570 4.270 0.300 RESID 23 (E): C 176.300 176.300 176.711 -0.411 RESID 23 (E): CA 54.600 54.600 56.019 -1.419 RESID 23 (E): CB 29.500 29.500 29.333 0.167 RESID 23 (E): H 8.680 8.680 8.401 0.279 RESID 24 (G): N 108.100 108.100 108.747 -0.647 RESID 24 (G): C 173.100 173.100 172.983 0.117 RESID 24 (G): CA 42.900 42.900 44.354 -1.454 RESID 24 (G): H 7.230 7.230 7.285 -0.055 RESID 25 (V): N 121.500 121.500 120.425 1.075 RESID 25 (V): HA 3.590 3.590 3.776 -0.186 RESID 25 (V): CA 59.300 59.300 58.717 0.583 RESID 25 (V): CB 32.100 32.100 31.765 0.335 RESID 25 (V): H 8.050 8.050 7.862 0.188 RESID 26 (P): HA 4.320 4.320 4.453 -0.133 RESID 26 (P): C 177.600 177.600 178.023 -0.423 RESID 26 (P): CA 62.900 62.900 62.741 0.159 RESID 26 (P): CB 33.100 33.100 33.124 -0.024 RESID 27 (G): N 109.000 109.000 109.647 -0.647 RESID 27 (G): CA 49.100 49.100 47.713 1.387 RESID 27 (G): H 8.930 8.930 8.837 0.093 RESID 28 (P): HA 4.390 4.390 4.285 0.105 RESID 28 (P): C 175.800 175.800 176.538 -0.738 RESID 28 (P): CA 64.400 64.400 64.366 0.034 RESID 28 (P): CB 31.900 31.900 31.454 0.446 RESID 29 (D): N 115.000 115.000 117.496 -2.496 RESID 29 (D): HA 4.490 4.490 4.743 -0.253 RESID 29 (D): C 177.000 177.000 178.051 -1.051 RESID 29 (D): CA 53.900 53.900 55.789 -1.889 RESID 29 (D): CB 40.700 40.700 41.356 -0.656 RESID 29 (D): H 7.760 7.760 7.749 0.011 RESID 30 (R): N 119.900 119.900 121.821 -1.921 RESID 30 (R): HA 3.570 3.570 3.934 -0.364 RESID 30 (R): C 176.500 176.500 178.553 -2.053 RESID 30 (R): CA 61.900 61.900 59.739 2.161 RESID 30 (R): CB 30.500 30.500 30.216 0.284 RESID 30 (R): H 7.460 7.460 8.151 -0.691 RESID 31 (V): N 117.600 117.600 119.472 -1.872 RESID 31 (V): HA 3.820 3.820 3.919 -0.099 RESID 31 (V): CA 68.700 68.700 68.040 0.660 RESID 31 (V): CB 28.800 28.800 28.575 0.225 RESID 31 (V): H 9.080 9.080 8.273 0.807 RESID 32 (P): C 177.000 177.000 179.019 -2.019 RESID 32 (P): CA 65.200 65.200 65.799 -0.599 RESID 32 (P): CB 30.800 30.800 31.233 -0.433 RESID 33 (L): N 115.200 115.200 120.960 -5.760 RESID 33 (L): HA 4.120 4.120 4.105 0.015 RESID 33 (L): C 178.600 178.600 178.568 0.032 RESID 33 (L): CA 58.400 58.400 58.052 0.348 RESID 33 (L): CB 41.500 41.500 41.329 0.171 RESID 33 (L): H 8.010 8.010 8.103 -0.093 RESID 34 (L): N 120.400 120.400 119.117 1.283 RESID 34 (L): HA 3.930 3.930 4.080 -0.150 RESID 34 (L): CA 58.100 58.100 57.443 0.657 RESID 34 (L): CB 40.900 40.900 40.342 0.559 RESID 34 (L): H 8.220 8.220 8.476 -0.256 RESID 35 (A): N 123.100 123.100 122.608 0.492 RESID 35 (A): HA 4.040 4.040 4.067 -0.027 RESID 35 (A): C 179.500 179.500 179.080 0.420 RESID 35 (A): CA 55.500 55.500 55.006 0.494 RESID 35 (A): CB 17.900 17.900 18.515 -0.615 RESID 35 (A): H 8.560 8.560 7.997 0.563 RESID 36 (L): N 117.600 117.600 118.434 -0.834 RESID 36 (L): HA 4.120 4.120 4.247 -0.127 RESID 36 (L): C 180.100 180.100 179.224 0.876 RESID 36 (L): CA 58.200 58.200 57.379 0.821 RESID 36 (L): CB 42.800 42.800 41.748 1.052 RESID 36 (L): H 7.850 7.850 7.908 -0.058 RESID 37 (L): N 116.700 116.700 120.482 -3.782 RESID 37 (L): HA 4.100 4.100 4.054 0.046 RESID 37 (L): C 180.100 180.100 178.271 1.829 RESID 37 (L): CA 58.300 58.300 58.126 0.174 RESID 37 (L): CB 42.200 42.200 42.256 -0.056 RESID 37 (L): H 8.730 8.730 8.308 0.422 RESID 38 (T): N 110.600 110.600 108.667 1.933 RESID 38 (T): HA 4.440 4.440 4.124 0.316 RESID 38 (T): C 175.100 175.100 175.826 -0.726 RESID 38 (T): CA 64.200 64.200 63.990 0.210 RESID 38 (T): CB 70.000 70.000 68.837 1.163 RESID 38 (T): H 8.660 8.660 8.355 0.305 RESID 39 (R): N 118.000 118.000 120.249 -2.249 RESID 39 (R): HA 4.280 4.280 4.175 0.105 RESID 39 (R): C 177.300 177.300 177.697 -0.397 RESID 39 (R): CA 58.300 58.300 58.180 0.120 RESID 39 (R): CB 30.200 30.200 30.042 0.158 RESID 39 (R): H 7.180 7.180 7.568 -0.388 RESID 40 (R): N 114.400 114.400 116.251 -1.851 RESID 40 (R): C 174.800 174.800 176.979 -2.179 RESID 40 (R): CA 55.300 55.300 56.590 -1.290 RESID 40 (R): CB 34.600 34.600 31.446 3.154 RESID 40 (R): H 7.520 7.520 7.573 -0.053 RESID 41 (L): N 119.400 119.400 120.199 -0.799 RESID 41 (L): C 177.100 177.100 177.437 -0.337 RESID 41 (L): CA 53.700 53.700 55.343 -1.643 RESID 41 (L): CB 44.400 44.400 42.420 1.980 RESID 41 (L): H 8.380 8.380 7.520 0.860 RESID 42 (T): N 112.000 112.000 113.312 -1.312 RESID 42 (T): HA 4.440 4.440 4.375 0.065 RESID 42 (T): C 175.800 175.800 175.420 0.380 RESID 42 (T): CA 60.500 60.500 60.951 -0.451 RESID 42 (T): CB 70.800 70.800 70.367 0.433 RESID 42 (T): H 9.330 9.330 8.873 0.457 RESID 43 (N): N 119.900 119.900 120.185 -0.285 RESID 43 (N): HA 4.250 4.250 4.423 -0.173 RESID 43 (N): C 177.900 177.900 177.370 0.530 RESID 43 (N): CA 56.700 56.700 56.998 -0.298 RESID 43 (N): CB 37.200 37.200 38.191 -0.991 RESID 43 (N): H 9.140 9.140 8.818 0.322 RESID 44 (D): N 118.000 118.000 119.528 -1.528 RESID 44 (D): HA 4.400 4.400 4.404 -0.004 RESID 44 (D): C 179.600 179.600 178.282 1.318 RESID 44 (D): CB 40.300 40.300 40.858 -0.558 RESID 44 (D): H 8.360 8.360 8.647 -0.287 RESID 45 (E): N 122.600 122.600 120.102 2.498 RESID 45 (E): HA 3.970 3.970 3.980 -0.010 RESID 45 (E): CA 59.400 59.400 59.459 -0.059 RESID 45 (E): CB 30.300 30.300 29.788 0.512 RESID 45 (E): H 7.850 7.850 7.634 0.216 RESID 46 (I): N 118.900 118.900 120.588 -1.688 RESID 46 (I): HA 3.430 3.430 3.761 -0.331 RESID 46 (I): CA 66.000 66.000 64.231 1.769 RESID 46 (I): CB 37.700 37.700 37.743 -0.043 RESID 46 (I): H 8.290 8.290 8.349 -0.059 RESID 47 (K): N 118.900 118.900 119.631 -0.731 RESID 47 (K): HA 3.870 3.870 3.913 -0.043 RESID 47 (K): C 178.400 178.400 178.886 -0.486 RESID 47 (K): CA 60.300 60.300 59.892 0.408 RESID 47 (K): CB 32.600 32.600 32.201 0.399 RESID 47 (K): H 8.290 8.290 8.139 0.151 RESID 48 (A): N 121.100 121.100 122.475 -1.375 RESID 48 (A): HA 4.170 4.170 4.020 0.150 RESID 48 (A): CA 55.100 55.100 55.210 -0.110 RESID 48 (A): CB 18.000 18.000 18.165 -0.165 RESID 48 (A): H 7.710 7.710 8.255 -0.545 RESID 49 (I): N 119.900 119.900 118.482 1.418 RESID 49 (I): HA 3.650 3.650 3.759 -0.109 RESID 49 (I): C 177.300 177.300 178.192 -0.892 RESID 49 (I): CA 65.000 65.000 63.254 1.746 RESID 49 (I): CB 38.100 38.100 36.605 1.495 RESID 49 (I): H 8.130 8.130 8.233 -0.103 RESID 50 (A): N 122.000 122.000 122.444 -0.444 RESID 50 (A): HA 3.860 3.860 4.025 -0.165 RESID 50 (A): C 179.800 179.800 179.942 -0.142 RESID 50 (A): CA 55.700 55.700 55.356 0.344 RESID 50 (A): CB 17.900 17.900 18.151 -0.251 RESID 50 (A): H 8.730 8.730 7.465 1.265 RESID 51 (E): N 116.900 116.900 118.834 -1.934 RESID 51 (E): HA 4.020 4.020 4.131 -0.111 RESID 51 (E): CA 59.400 59.400 59.518 -0.118 RESID 51 (E): CB 29.500 29.500 29.326 0.174 RESID 51 (E): H 8.220 8.220 8.385 -0.165 RESID 52 (D): N 120.300 120.300 119.487 0.813 RESID 52 (D): HA 4.390 4.390 4.438 -0.048 RESID 52 (D): C 178.900 178.900 178.644 0.256 RESID 52 (D): CA 57.500 57.500 56.796 0.704 RESID 52 (D): CB 42.500 42.500 40.895 1.605 RESID 52 (D): H 7.700 7.700 7.969 -0.269 RESID 53 (L): N 118.300 118.300 119.142 -0.842 RESID 53 (L): HA 3.730 3.730 4.161 -0.431 RESID 53 (L): C 179.000 179.000 179.192 -0.192 RESID 53 (L): CA 57.500 57.500 57.189 0.311 RESID 53 (L): CB 41.100 41.100 42.127 -1.027 RESID 53 (L): H 8.290 8.290 7.478 0.812 RESID 54 (E): N 118.700 118.700 118.383 0.317 RESID 54 (E): HA 4.220 4.220 3.805 0.415 RESID 54 (E): C 178.200 178.200 177.142 1.058 RESID 54 (E): CA 58.700 58.700 58.029 0.671 RESID 54 (E): CB 29.900 29.900 29.286 0.614 RESID 54 (E): H 8.070 8.070 8.294 -0.224 RESID 55 (K): N 117.700 117.700 116.261 1.439 RESID 55 (K): HA 4.150 4.150 4.085 0.065 RESID 55 (K): CA 58.300 58.300 57.649 0.651 RESID 55 (K): CB 32.700 32.700 32.141 0.559 RESID 55 (K): H 7.750 7.750 7.479 0.271 RESID 56 (R): N 117.100 117.100 117.888 -0.788 RESID 56 (R): HA 4.270 4.270 4.194 0.076 RESID 56 (R): CA 56.800 56.800 57.790 -0.990 RESID 56 (R): CB 31.000 31.000 31.227 -0.227 RESID 56 (R): H 8.270 8.270 7.537 0.733 RESID 57 (A): HA 4.360 4.360 4.349 0.011 RESID 57 (A): CA 52.100 52.100 52.017 0.083 RESID 57 (A): CB 19.200 19.200 19.968 -0.768 RESID 58 (H): HA 4.510 4.510 4.763 -0.253 RESID 58 (H): CA 56.200 56.200 55.765 0.435 RESID 58 (H): CB 27.300 27.300 29.990 -2.690 RESID 59 (F): N 120.400 120.400 118.145 2.255 RESID 59 (F): C 175.500 175.500 175.248 0.252 RESID 59 (F): CA 57.200 57.200 57.389 -0.189 RESID 59 (F): CB 39.300 39.300 40.296 -0.996 RESID 59 (F): H 7.710 7.710 8.192 -0.482 RESID 60 (D): N 120.800 120.800 120.476 0.324 RESID 60 (D): HA 4.490 4.490 4.757 -0.267 RESID 60 (D): CA 54.300 54.300 53.472 0.828 RESID 60 (D): CB 41.100 41.100 42.103 -1.003 RESID 60 (D): H 8.180 8.180 7.967 0.213 RESID 61 (H): N 118.300 118.300 116.435 1.865 RESID 61 (H): HA 4.390 4.390 4.803 -0.413 RESID 61 (H): CA 56.700 56.700 55.756 0.944 RESID 61 (H): CB 28.800 28.800 30.745 -1.945 RESID 61 (H): H 8.550 8.550 8.607 -0.057 RESID 62 (I): HA 4.010 4.010 4.326 -0.316 RESID 62 (I): C 173.800 173.800 175.287 -1.487 RESID 62 (I): CA 66.500 66.500 60.801 5.699 RESID 62 (I): CB 40.100 40.100 38.992 1.108 RESID 63 (D): N 125.100 125.100 122.214 2.886 RESID 63 (D): HA 4.600 4.600 4.392 0.208 RESID 63 (D): CA 52.800 52.800 55.297 -2.497 RESID 63 (D): CB 40.500 40.500 42.077 -1.577 RESID 63 (D): H 8.360 8.360 7.931 0.429 RESID 64 (I): HA 3.670 3.670 3.833 -0.163 RESID 64 (I): C 177.000 177.000 176.745 0.255 RESID 64 (I): CA 62.100 62.100 63.238 -1.138 RESID 64 (I): CB 36.600 36.600 38.289 -1.689 RESID 65 (G): N 107.600 107.600 107.427 0.173 RESID 65 (G): C 177.000 177.000 175.904 1.096 RESID 65 (G): CA 47.300 47.300 47.107 0.193 RESID 65 (G): H 8.440 8.440 7.886 0.554 RESID 66 (V): N 121.800 121.800 122.000 -0.200 RESID 66 (V): HA 3.760 3.760 3.722 0.038 RESID 66 (V): C 178.500 178.500 177.890 0.610 RESID 66 (V): CA 65.600 65.600 65.790 -0.190 RESID 66 (V): CB 32.000 32.000 31.586 0.414 RESID 66 (V): H 7.550 7.550 7.808 -0.258 RESID 67 (L): N 120.900 120.900 118.555 2.345 RESID 67 (L): HA 4.070 4.070 4.037 0.033 RESID 67 (L): C 179.000 179.000 179.217 -0.217 RESID 67 (L): CA 57.600 57.600 57.680 -0.080 RESID 67 (L): CB 42.300 42.300 40.572 1.728 RESID 67 (L): H 7.650 7.650 7.521 0.129 RESID 68 (I): N 118.900 118.900 117.680 1.220 RESID 68 (I): HA 3.710 3.710 3.820 -0.110 RESID 68 (I): C 179.500 179.500 178.173 1.327 RESID 68 (I): CA 65.200 65.200 64.759 0.441 RESID 68 (I): CB 37.500 37.500 37.413 0.087 RESID 68 (I): H 8.580 8.580 7.490 1.090 RESID 69 (T): N 118.100 118.100 114.900 3.200 RESID 69 (T): HA 3.940 3.940 4.056 -0.116 RESID 69 (T): C 176.200 176.200 175.770 0.430 RESID 69 (T): CA 66.600 66.600 66.244 0.356 RESID 69 (T): CB 68.500 68.500 68.362 0.138 RESID 69 (T): H 7.840 7.840 7.722 0.118 RESID 70 (Q): N 121.600 121.600 120.102 1.498 RESID 70 (Q): HA 4.110 4.110 4.156 -0.046 RESID 70 (Q): C 178.100 178.100 177.989 0.111 RESID 70 (Q): CA 59.100 59.100 58.567 0.533 RESID 70 (Q): CB 28.300 28.300 28.710 -0.410 RESID 70 (Q): H 8.100 8.100 7.348 0.752 RESID 71 (M): N 118.700 118.700 117.856 0.844 RESID 71 (M): HA 4.010 4.010 4.386 -0.376 RESID 71 (M): C 176.300 176.300 178.221 -1.921 RESID 71 (M): CA 58.100 58.100 58.830 -0.730 RESID 71 (M): CB 33.600 33.600 32.807 0.793 RESID 71 (M): H 8.350 8.350 8.538 -0.188 RESID 72 (T): N 111.600 111.600 111.464 0.136 RESID 72 (T): HA 3.940 3.940 4.162 -0.222 RESID 72 (T): C 175.800 175.800 175.344 0.456 RESID 72 (T): CA 65.300 65.300 64.686 0.615 RESID 72 (T): CB 69.100 69.100 69.223 -0.123 RESID 72 (T): H 7.840 7.840 7.658 0.182 RESID 73 (D): N 121.100 121.100 119.876 1.224 RESID 73 (D): HA 4.530 4.530 4.739 -0.209 RESID 73 (D): C 176.600 176.600 175.685 0.915 RESID 73 (D): CA 56.200 56.200 55.140 1.060 RESID 73 (D): CB 41.400 41.400 42.741 -1.341 RESID 73 (D): H 7.840 7.840 7.731 0.109 RESID 74 (E): N 121.100 121.100 119.387 1.713 RESID 74 (E): HA 4.340 4.340 4.610 -0.270 RESID 74 (E): C 173.800 173.800 175.220 -1.420 RESID 74 (E): CA 55.500 55.500 55.544 -0.044 RESID 74 (E): CB 30.600 30.600 31.392 -0.792 RESID 74 (E): H 7.980 7.980 8.417 -0.437 RESID 75 (M): N 125.800 125.800 126.010 -0.210 RESID 75 (M): HA 4.710 4.710 4.827 -0.117 RESID 75 (M): CA 53.800 53.800 54.582 -0.782 RESID 75 (M): CB 31.700 31.700 31.754 -0.054 RESID 75 (M): H 8.380 8.380 8.550 -0.170 RESID 76 (P): HA 4.510 4.510 4.434 0.076 RESID 76 (P): C 175.700 175.700 176.380 -0.680 RESID 76 (P): CA 62.000 62.000 63.436 -1.436 RESID 76 (P): CB 31.800 31.800 32.224 -0.424 RESID 77 (R): N 119.700 119.700 116.815 2.885 RESID 77 (R): HA 4.270 4.270 4.683 -0.413 RESID 77 (R): CA 55.800 55.800 54.514 1.286 RESID 77 (R): CB 30.700 30.700 32.613 -1.913 RESID 77 (R): H 8.940 8.940 7.803 1.137 RESID 78 (E): N 124.700 124.700 124.297 0.403 RESID 78 (E): HA 3.960 3.960 3.969 -0.009 RESID 78 (E): C 179.000 179.000 178.138 0.862 RESID 78 (E): CA 59.800 59.800 59.547 0.253 RESID 78 (E): CB 29.000 29.000 29.793 -0.793 RESID 78 (E): H 9.170 9.170 8.742 0.428 RESID 79 (E): N 116.800 116.800 120.489 -3.689 RESID 79 (E): HA 4.120 4.120 4.102 0.018 RESID 79 (E): C 179.100 179.100 178.441 0.659 RESID 79 (E): CA 59.700 59.700 59.704 -0.004 RESID 79 (E): CB 29.000 29.000 28.690 0.310 RESID 79 (E): H 9.660 9.660 8.780 0.880 RESID 80 (D): N 120.000 120.000 118.302 1.698 RESID 80 (D): HA 4.690 4.690 4.483 0.207 RESID 80 (D): C 177.300 177.300 178.749 -1.449 RESID 80 (D): CA 57.400 57.400 57.003 0.397 RESID 80 (D): CB 41.600 41.600 40.307 1.293 RESID 80 (D): H 7.310 7.310 8.377 -1.067 RESID 81 (I): N 120.100 120.100 120.461 -0.361 RESID 81 (I): HA 3.490 3.490 3.729 -0.239 RESID 81 (I): CA 66.300 66.300 65.565 0.735 RESID 81 (I): CB 38.300 38.300 38.008 0.292 RESID 81 (I): H 7.610 7.610 8.175 -0.565 RESID 82 (E): N 118.100 118.100 119.142 -1.042 RESID 82 (E): HA 4.280 4.280 4.005 0.275 RESID 82 (E): C 177.800 177.800 178.678 -0.878 RESID 82 (E): CA 58.000 58.000 59.449 -1.449 RESID 82 (E): CB 28.800 28.800 28.960 -0.160 RESID 82 (E): H 8.550 8.550 8.608 -0.058 RESID 83 (R): N 119.900 119.900 120.697 -0.797 RESID 83 (R): HA 4.030 4.030 4.016 0.014 RESID 83 (R): C 179.400 179.400 178.737 0.663 RESID 83 (R): CA 59.900 59.900 59.456 0.444 RESID 83 (R): CB 29.600 29.600 30.282 -0.682 RESID 83 (R): H 7.590 7.590 7.771 -0.181 RESID 84 (V): N 120.400 120.400 119.143 1.257 RESID 84 (V): HA 3.750 3.750 3.878 -0.128 RESID 84 (V): C 177.400 177.400 177.442 -0.042 RESID 84 (V): CA 66.900 66.900 65.757 1.143 RESID 84 (V): CB 31.900 31.900 32.169 -0.268 RESID 84 (V): H 7.550 7.550 8.460 -0.910 RESID 85 (R): N 121.600 121.600 120.125 1.475 RESID 85 (R): HA 4.010 4.010 4.218 -0.208 RESID 85 (R): C 178.100 178.100 178.883 -0.783 RESID 85 (R): CA 60.900 60.900 59.989 0.911 RESID 85 (R): CB 30.200 30.200 29.968 0.232 RESID 85 (R): H 9.090 9.090 8.433 0.657 RESID 86 (R): N 115.600 115.600 118.381 -2.781 RESID 86 (R): HA 3.880 3.880 4.102 -0.222 RESID 86 (R): C 179.000 179.000 178.634 0.366 RESID 86 (R): CA 59.400 59.400 59.048 0.352 RESID 86 (R): CB 30.400 30.400 29.473 0.927 RESID 86 (R): H 8.660 8.660 8.506 0.154 RESID 87 (H): N 118.000 118.000 119.852 -1.852 RESID 87 (H): HA 4.360 4.360 4.333 0.027 RESID 87 (H): C 178.400 178.400 177.309 1.091 RESID 87 (H): CA 59.600 59.600 59.355 0.245 RESID 87 (H): CB 30.700 30.700 29.930 0.770 RESID 87 (H): H 7.640 7.640 7.612 0.028 RESID 88 (L): N 119.600 119.600 118.785 0.815 RESID 88 (L): HA 3.580 3.580 4.090 -0.510 RESID 88 (L): C 180.000 180.000 179.008 0.992 RESID 88 (L): CA 57.200 57.200 57.009 0.191 RESID 88 (L): CB 42.600 42.600 41.204 1.396 RESID 88 (L): H 8.650 8.650 8.407 0.243 RESID 89 (A): N 118.500 118.500 122.788 -4.288 RESID 89 (A): HA 5.360 5.360 4.678 0.682 RESID 89 (A): C 180.400 180.400 179.943 0.457 RESID 89 (A): CA 53.600 53.600 54.857 -1.257 RESID 89 (A): CB 18.100 18.100 18.434 -0.334 RESID 89 (A): H 8.870 8.870 8.360 0.510 RESID 90 (L): N 119.400 119.400 117.313 2.087 RESID 90 (L): HA 4.210 4.210 3.988 0.222 RESID 90 (L): C 179.100 179.100 179.077 0.023 RESID 90 (L): CA 57.500 57.500 57.008 0.492 RESID 90 (L): CB 41.700 41.700 41.566 0.134 RESID 90 (L): H 7.390 7.390 7.781 -0.391 RESID 91 (Q): N 114.500 114.500 115.894 -1.394 RESID 91 (Q): HA 4.700 4.700 4.392 0.308 RESID 91 (Q): C 175.800 175.800 176.714 -0.914 RESID 91 (Q): CA 54.500 54.500 55.962 -1.462 RESID 91 (Q): CB 28.100 28.100 30.052 -1.952 RESID 91 (Q): H 7.810 7.810 7.904 -0.094 RESID 92 (G): N 107.900 107.900 105.449 2.451 RESID 92 (G): C 172.100 172.100 171.595 0.505 RESID 92 (G): CA 44.000 44.000 44.894 -0.894 RESID 92 (G): H 7.710 7.710 8.129 -0.419 RESID 93 (W): N 114.200 114.200 121.926 -7.726 RESID 93 (W): CA 56.000 56.000 54.505 1.495 RESID 93 (W): CB 29.200 29.200 30.416 -1.216 RESID 93 (W): H 8.450 8.450 8.419 0.031 RESID 94 (P): HA 4.460 4.460 4.204 0.256 RESID 94 (P): CA 62.800 62.800 64.089 -1.289 RESID 94 (P): CB 31.600 31.600 31.259 0.341 RESID 95 (L): HA 3.500 3.500 4.046 -0.546 RESID 95 (L): C 175.000 175.000 177.901 -2.901 RESID 95 (L): CA 56.100 56.100 56.789 -0.689 RESID 95 (L): CB 42.100 42.100 40.465 1.635 RESID 96 (D): N 114.000 114.000 119.132 -5.132 RESID 96 (D): HA 4.950 4.950 4.561 0.389 RESID 96 (D): C 175.800 175.800 175.985 -0.185 RESID 96 (D): CA 54.000 54.000 56.898 -2.898 RESID 96 (D): CB 41.900 41.900 41.726 0.174 RESID 96 (D): H 7.230 7.230 7.601 -0.371 RESID 97 (D): N 123.200 123.200 114.411 8.789 RESID 97 (D): HA 4.610 4.610 4.749 -0.139 RESID 97 (D): CA 53.500 53.500 52.276 1.224 RESID 97 (D): CB 38.700 38.700 41.002 -2.302 RESID 97 (D): H 7.420 7.420 7.842 -0.422 RESID 98 (P): HA 4.290 4.290 2.659 1.631 RESID 98 (P): C 177.500 177.500 176.332 1.168 RESID 98 (P): CA 62.700 62.700 62.342 0.358 RESID 98 (P): CB 31.900 31.900 31.756 0.144 RESID 99 (R): N 121.300 121.300 121.222 0.078 RESID 99 (R): HA 3.710 3.710 4.161 -0.451 RESID 99 (R): C 176.500 176.500 176.223 0.277 RESID 99 (R): CA 56.100 56.100 57.303 -1.203 RESID 99 (R): CB 30.500 30.500 30.860 -0.360 RESID 99 (R): H 8.390 8.390 8.329 0.061 RESID 100 (D): N 119.600 119.600 117.818 1.782 RESID 100 (D): HA 4.500 4.500 4.701 -0.201 RESID 100 (D): C 177.000 177.000 175.311 1.689 RESID 100 (D): CA 54.700 54.700 53.683 1.017 RESID 100 (D): CB 40.900 40.900 42.417 -1.517 RESID 100 (D): H 8.260 8.260 7.934 0.326 RESID 101 (G): N 109.300 109.300 110.801 -1.501 RESID 101 (G): CA 45.400 45.400 45.254 0.146 RESID 101 (G): H 8.450 8.450 8.298 0.152 RESID 102 (E): N 119.800 119.800 121.420 -1.620 RESID 102 (E): HA 4.310 4.310 4.533 -0.223 RESID 102 (E): CA 56.000 56.000 56.098 -0.098 RESID 102 (E): CB 30.500 30.500 30.037 0.463 RESID 102 (E): H 8.140 8.140 8.300 -0.160 RESID 103 (E): N 123.000 123.000 124.841 -1.841 RESID 103 (E): HA 4.560 4.560 4.417 0.143 RESID 103 (E): CA 54.300 54.300 56.882 -2.582 RESID 103 (E): CB 29.600 29.600 29.232 0.368 RESID 103 (E): H 8.580 8.580 8.892 -0.312 RESID 104 (P): HA 4.480 4.480 4.481 -0.001 RESID 104 (P): C 176.800 176.800 176.457 0.343 RESID 104 (P): CA 63.400 63.400 63.162 0.238 RESID 104 (P): CB 32.100 32.100 31.986 0.113 RESID 105 (D): N 120.400 120.400 118.313 2.087 RESID 105 (D): HA 4.580 4.580 4.464 0.116 RESID 105 (D): C 177.100 177.100 175.970 1.130 RESID 105 (D): CA 54.300 54.300 54.374 -0.074 RESID 105 (D): CB 41.400 41.400 40.306 1.094 RESID 105 (D): H 8.500 8.500 8.491 0.009 RESID 106 (G): N 109.300 109.300 108.851 0.449 RESID 106 (G): C 174.600 174.600 173.693 0.907 RESID 106 (G): CA 45.400 45.400 45.041 0.359 RESID 106 (G): H 8.360 8.360 8.137 0.223 RESID 107 (E): N 120.400 120.400 121.356 -0.956 RESID 107 (E): HA 4.340 4.340 4.595 -0.255 RESID 107 (E): C 177.100 177.100 176.012 1.088 RESID 107 (E): CA 56.500 56.500 55.796 0.704 RESID 107 (E): CB 30.200 30.200 28.600 1.600 RESID 107 (E): H 8.410 8.410 8.206 0.204 RESID 108 (S): N 116.600 116.600 121.270 -4.670 RESID 108 (S): HA 4.450 4.450 4.519 -0.069 RESID 108 (S): C 175.300 175.300 175.361 -0.061 RESID 108 (S): CA 58.700 58.700 58.209 0.491 RESID 108 (S): CB 63.800 63.800 64.198 -0.398 RESID 108 (S): H 8.460 8.460 8.806 -0.346 RESID 109 (G): N 110.800 110.800 109.153 1.647 RESID 109 (G): C 174.500 174.500 173.880 0.620 RESID 109 (G): CA 45.300 45.300 44.871 0.429 RESID 109 (G): H 8.500 8.500 8.325 0.175 RESID 110 (G): N 108.800 108.800 109.369 -0.569 RESID 110 (G): CA 44.400 44.400 45.398 -0.998 RESID 110 (G): H 8.140 8.140 8.344 -0.204 RESID 111 (P): HA 4.610 4.610 4.662 -0.052 RESID 111 (P): C 176.000 176.000 176.828 -0.828 RESID 111 (P): CA 62.600 62.600 62.810 -0.210 RESID 111 (P): CB 34.600 34.600 32.077 2.523 N HA C CA CB H RESID 3 (G): -2.534 ----- 0.051 -0.644 ----- 0.505 RESID 4 (S): -5.714 -0.356 -0.039 0.177 1.084 -0.088 RESID 5 (M): -7.418 -0.250 ----- 0.998 0.757 0.610 RESID 6 (V): 0.731 -0.484 0.720 2.899 -1.857 0.406 RESID 7 (N): 3.263 -0.021 -1.625 -0.023 -0.523 -0.350 RESID 8 (A): -1.050 ----- 0.876 0.176 -0.453 0.402 RESID 9 (F): 3.377 0.175 0.050 -0.120 0.223 0.328 RESID 10 (L): -1.948 -0.081 0.586 0.509 0.509 0.308 RESID 11 (A): -1.452 0.102 1.130 -0.372 -0.450 0.076 RESID 12 (K): 2.435 0.006 0.557 0.696 -0.165 0.163 RESID 13 (I): -0.032 -0.134 -0.066 -0.516 -0.891 -0.305 RESID 14 (A): 0.350 -0.096 -0.577 0.520 -0.029 0.222 RESID 15 (A): -2.910 0.025 1.455 0.202 -0.721 -0.049 RESID 16 (W): 1.673 0.263 0.571 -1.644 -0.875 -0.387 RESID 17 (L): 0.727 0.350 0.265 0.182 0.308 0.172 RESID 18 (N): -1.072 -0.240 -0.190 -0.334 0.235 -0.000 RESID 19 (A): -1.159 -0.105 1.234 -0.081 -0.880 -0.284 RESID 20 (G): -1.121 ----- 0.510 0.663 ----- 0.283 RESID 21 (Y): 1.289 0.235 ----- 0.998 -1.370 0.136 RESID 22 (P): ----- -0.024 0.708 0.632 -0.574 ----- RESID 23 (E): -0.666 0.300 -0.411 -1.419 0.167 0.279 RESID 24 (G): -0.647 ----- 0.117 -1.454 ----- -0.055 RESID 25 (V): 1.075 -0.186 ----- 0.583 0.335 0.188 RESID 26 (P): ----- -0.133 -0.423 0.159 -0.024 ----- RESID 27 (G): -0.647 ----- ----- 1.387 ----- 0.093 RESID 28 (P): ----- 0.105 -0.738 0.034 0.446 ----- RESID 29 (D): -2.496 -0.253 -1.051 -1.889 -0.656 0.011 RESID 30 (R): -1.921 -0.364 -2.053 2.161 0.284 -0.691 RESID 31 (V): -1.872 -0.099 ----- 0.660 0.225 0.807 RESID 32 (P): ----- ----- -2.019 -0.599 -0.433 ----- RESID 33 (L): -5.760 0.015 0.032 0.348 0.171 -0.093 RESID 34 (L): 1.283 -0.150 ----- 0.657 0.559 -0.256 RESID 35 (A): 0.492 -0.027 0.420 0.494 -0.615 0.563 RESID 36 (L): -0.834 -0.127 0.876 0.821 1.052 -0.058 RESID 37 (L): -3.782 0.046 1.829 0.174 -0.056 0.422 RESID 38 (T): 1.933 0.316 -0.726 0.210 1.163 0.305 RESID 39 (R): -2.249 0.105 -0.397 0.120 0.158 -0.388 RESID 40 (R): -1.851 ----- -2.179 -1.290 3.154 -0.053 RESID 41 (L): -0.799 ----- -0.337 -1.643 1.980 0.860 RESID 42 (T): -1.312 0.065 0.380 -0.451 0.433 0.457 RESID 43 (N): -0.285 -0.173 0.530 -0.298 -0.991 0.322 RESID 44 (D): -1.528 -0.004 1.318 ----- -0.558 -0.287 RESID 45 (E): 2.498 -0.010 ----- -0.059 0.512 0.216 RESID 46 (I): -1.688 -0.331 ----- 1.769 -0.043 -0.059 RESID 47 (K): -0.731 -0.043 -0.486 0.408 0.399 0.151 RESID 48 (A): -1.375 0.150 ----- -0.110 -0.165 -0.545 RESID 49 (I): 1.418 -0.109 -0.892 1.746 1.495 -0.103 RESID 50 (A): -0.444 -0.165 -0.142 0.344 -0.251 1.265 RESID 51 (E): -1.934 -0.111 ----- -0.118 0.174 -0.165 RESID 52 (D): 0.813 -0.048 0.256 0.704 1.605 -0.269 RESID 53 (L): -0.842 -0.431 -0.192 0.311 -1.027 0.812 RESID 54 (E): 0.317 0.415 1.058 0.671 0.614 -0.224 RESID 55 (K): 1.439 0.065 ----- 0.651 0.559 0.271 RESID 56 (R): -0.788 0.076 ----- -0.990 -0.227 0.733 RESID 57 (A): ----- 0.011 ----- 0.083 -0.768 ----- RESID 58 (H): ----- -0.253 ----- 0.435 -2.690 ----- RESID 59 (F): 2.255 ----- 0.252 -0.189 -0.996 -0.482 RESID 60 (D): 0.324 -0.267 ----- 0.828 -1.003 0.213 RESID 61 (H): 1.865 -0.413 ----- 0.944 -1.945 -0.057 RESID 62 (I): ----- -0.316 -1.487 5.699 1.108 ----- RESID 63 (D): 2.886 0.208 ----- -2.497 -1.577 0.429 RESID 64 (I): ----- -0.163 0.255 -1.138 -1.689 ----- RESID 65 (G): 0.173 ----- 1.096 0.193 ----- 0.554 RESID 66 (V): -0.200 0.038 0.610 -0.190 0.414 -0.258 RESID 67 (L): 2.345 0.033 -0.217 -0.080 1.728 0.129 RESID 68 (I): 1.220 -0.110 1.327 0.441 0.087 1.090 RESID 69 (T): 3.200 -0.116 0.430 0.356 0.138 0.118 RESID 70 (Q): 1.498 -0.046 0.111 0.533 -0.410 0.752 RESID 71 (M): 0.844 -0.376 -1.921 -0.730 0.793 -0.188 RESID 72 (T): 0.136 -0.222 0.456 0.615 -0.123 0.182 RESID 73 (D): 1.224 -0.209 0.915 1.060 -1.341 0.109 RESID 74 (E): 1.713 -0.270 -1.420 -0.044 -0.792 -0.437 RESID 75 (M): -0.210 -0.117 ----- -0.782 -0.054 -0.170 RESID 76 (P): ----- 0.076 -0.680 -1.436 -0.424 ----- RESID 77 (R): 2.885 -0.413 ----- 1.286 -1.913 1.137 RESID 78 (E): 0.403 -0.009 0.862 0.253 -0.793 0.428 RESID 79 (E): -3.689 0.018 0.659 -0.004 0.310 0.880 RESID 80 (D): 1.698 0.207 -1.449 0.397 1.293 -1.067 RESID 81 (I): -0.361 -0.239 ----- 0.735 0.292 -0.565 RESID 82 (E): -1.042 0.275 -0.878 -1.449 -0.160 -0.058 RESID 83 (R): -0.797 0.014 0.663 0.444 -0.682 -0.181 RESID 84 (V): 1.257 -0.128 -0.042 1.143 -0.268 -0.910 RESID 85 (R): 1.475 -0.208 -0.783 0.911 0.232 0.657 RESID 86 (R): -2.781 -0.222 0.366 0.352 0.927 0.154 RESID 87 (H): -1.852 0.027 1.091 0.245 0.770 0.028 RESID 88 (L): 0.815 -0.510 0.992 0.191 1.396 0.243 RESID 89 (A): -4.288 0.682 0.457 -1.257 -0.334 0.510 RESID 90 (L): 2.087 0.222 0.023 0.492 0.134 -0.391 RESID 91 (Q): -1.394 0.308 -0.914 -1.462 -1.952 -0.094 RESID 92 (G): 2.451 ----- 0.505 -0.894 ----- -0.419 RESID 93 (W): -7.726 ----- ----- 1.495 -1.216 0.031 RESID 94 (P): ----- 0.256 ----- -1.289 0.341 ----- RESID 95 (L): ----- -0.546 -2.901 -0.689 1.635 ----- RESID 96 (D): -5.132 0.389 -0.185 -2.898 0.174 -0.371 RESID 97 (D): 8.789 -0.139 ----- 1.224 -2.302 -0.422 RESID 98 (P): ----- 1.631 1.168 0.358 0.144 ----- RESID 99 (R): 0.078 -0.451 0.277 -1.203 -0.360 0.061 RESID 100 (D): 1.782 -0.201 1.689 1.017 -1.517 0.326 RESID 101 (G): -1.501 ----- ----- 0.146 ----- 0.152 RESID 102 (E): -1.620 -0.223 ----- -0.098 0.463 -0.160 RESID 103 (E): -1.841 0.143 ----- -2.582 0.368 -0.312 RESID 104 (P): ----- -0.001 0.343 0.238 0.113 ----- RESID 105 (D): 2.087 0.116 1.130 -0.074 1.094 0.009 RESID 106 (G): 0.449 ----- 0.907 0.359 ----- 0.223 RESID 107 (E): -0.956 -0.255 1.088 0.704 1.600 0.204 RESID 108 (S): -4.670 -0.069 -0.061 0.491 -0.398 -0.346 RESID 109 (G): 1.647 ----- 0.620 0.429 ----- 0.175 RESID 110 (G): -0.569 ----- ----- -0.998 ----- -0.204 RESID 111 (P): ----- -0.052 -0.828 -0.210 2.523 ----- DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 95 Average Difference: 0.303 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 112 Average Difference: 0.029 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 83 Average Difference: -0.083 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 109 Average Difference: -0.099 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 100 Average Difference: 0.018 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 95 Average Difference: -0.088 +/- 0.427 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.463 -0.033 RESID 2 (P): C 177.600 177.600 176.483 1.117 RESID 2 (P): CA 63.300 63.300 62.908 0.392 RESID 2 (P): CB 32.300 32.300 31.821 0.479 RESID 3 (G): N 110.000 110.000 111.619 -1.619 RESID 3 (G): C 174.200 174.200 174.318 -0.118 RESID 3 (G): CA 45.400 45.400 45.211 0.189 RESID 3 (G): H 8.700 8.700 8.539 0.161 RESID 4 (S): N 115.400 115.400 116.973 -1.573 RESID 4 (S): HA 4.440 4.440 4.923 -0.483 RESID 4 (S): C 174.800 174.800 174.402 0.398 RESID 4 (S): CA 58.400 58.400 57.877 0.523 RESID 4 (S): CB 63.800 63.800 64.327 -0.527 RESID 4 (S): H 8.210 8.210 7.678 0.532 RESID 5 (M): N 122.200 122.200 125.988 -3.788 RESID 5 (M): HA 4.510 4.510 4.561 -0.051 RESID 5 (M): CA 55.600 55.600 55.048 0.551 RESID 5 (M): CB 32.900 32.900 33.690 -0.790 RESID 5 (M): H 8.570 8.570 8.575 -0.005 RESID 6 (V): N 120.000 120.000 117.345 2.655 RESID 6 (V): HA 4.050 4.050 3.968 0.082 RESID 6 (V): C 175.700 175.700 175.949 -0.249 RESID 6 (V): CA 62.700 62.700 62.243 0.457 RESID 6 (V): CB 32.500 32.500 31.863 0.637 RESID 6 (V): H 8.150 8.150 7.564 0.586 RESID 7 (N): N 122.000 122.000 119.265 2.735 RESID 7 (N): HA 4.660 4.660 4.525 0.135 RESID 7 (N): C 175.200 175.200 176.841 -1.641 RESID 7 (N): CA 53.200 53.200 54.134 -0.934 RESID 7 (N): CB 38.900 38.900 39.249 -0.349 RESID 7 (N): H 8.010 8.010 8.362 -0.352 RESID 8 (A): N 126.500 126.500 125.739 0.761 RESID 8 (A): C 180.200 180.200 179.502 0.698 RESID 8 (A): CA 55.500 55.500 55.498 0.002 RESID 8 (A): CB 18.400 18.400 18.793 -0.393 RESID 8 (A): H 9.020 9.020 8.806 0.214 RESID 9 (F): N 121.300 121.300 118.613 2.687 RESID 9 (F): HA 4.290 4.290 4.120 0.170 RESID 9 (F): C 177.200 177.200 177.009 0.191 RESID 9 (F): CA 61.300 61.300 61.435 -0.135 RESID 9 (F): CB 39.200 39.200 39.123 0.077 RESID 9 (F): H 8.570 8.570 8.396 0.174 RESID 10 (L): N 117.200 117.200 119.679 -2.479 RESID 10 (L): HA 3.700 3.700 3.948 -0.248 RESID 10 (L): C 179.700 179.700 179.070 0.630 RESID 10 (L): CA 57.600 57.600 56.943 0.657 RESID 10 (L): CB 40.700 40.700 40.395 0.305 RESID 10 (L): H 8.150 8.150 7.790 0.360 RESID 11 (A): N 121.500 121.500 122.491 -0.991 RESID 11 (A): HA 4.020 4.020 3.883 0.137 RESID 11 (A): C 180.900 180.900 179.446 1.454 RESID 11 (A): CA 55.000 55.000 55.428 -0.428 RESID 11 (A): CB 18.000 18.000 18.020 -0.020 RESID 11 (A): H 8.460 8.460 8.842 -0.382 RESID 12 (K): N 120.700 120.700 119.071 1.629 RESID 12 (K): HA 4.050 4.050 3.963 0.087 RESID 12 (K): C 179.700 179.700 179.015 0.685 RESID 12 (K): CA 59.200 59.200 59.496 -0.296 RESID 12 (K): CB 31.600 31.600 32.217 -0.616 RESID 12 (K): H 7.820 7.820 7.708 0.112 RESID 13 (I): N 120.100 120.100 119.583 0.517 RESID 13 (I): HA 3.690 3.690 3.833 -0.143 RESID 13 (I): C 178.100 178.100 178.270 -0.170 RESID 13 (I): CA 63.000 63.000 63.737 -0.737 RESID 13 (I): CB 35.400 35.400 36.563 -1.163 RESID 13 (I): H 7.640 7.640 7.864 -0.224 RESID 14 (A): N 122.700 122.700 122.369 0.331 RESID 14 (A): HA 3.860 3.860 3.980 -0.120 RESID 14 (A): C 179.000 179.000 179.547 -0.547 RESID 14 (A): CA 56.000 56.000 55.504 0.496 RESID 14 (A): CB 18.000 18.000 18.056 -0.056 RESID 14 (A): H 8.680 8.680 8.662 0.018 RESID 15 (A): N 118.700 118.700 121.610 -2.910 RESID 15 (A): HA 4.090 4.090 4.083 0.007 RESID 15 (A): C 180.400 180.400 179.071 1.329 RESID 15 (A): CA 55.000 55.000 54.652 0.348 RESID 15 (A): CB 17.700 17.700 18.439 -0.739 RESID 15 (A): H 8.070 8.070 8.079 -0.009 RESID 16 (W): N 122.900 122.900 121.654 1.246 RESID 16 (W): HA 4.560 4.560 4.248 0.312 RESID 16 (W): C 178.400 178.400 177.996 0.404 RESID 16 (W): CA 59.600 59.600 61.912 -2.312 RESID 16 (W): CB 28.300 28.300 29.088 -0.788 RESID 16 (W): H 7.820 7.820 8.406 -0.586 RESID 17 (L): N 120.400 120.400 119.233 1.167 RESID 17 (L): HA 3.610 3.610 3.333 0.277 RESID 17 (L): C 179.000 179.000 178.759 0.241 RESID 17 (L): CA 57.900 57.900 57.798 0.102 RESID 17 (L): CB 42.000 42.000 41.744 0.256 RESID 17 (L): H 8.630 8.630 8.425 0.205 RESID 18 (N): N 116.200 116.200 116.923 -0.723 RESID 18 (N): HA 4.310 4.310 4.545 -0.235 RESID 18 (N): C 177.100 177.100 177.039 0.061 RESID 18 (N): CA 55.600 55.600 55.782 -0.182 RESID 18 (N): CB 39.200 39.200 38.968 0.233 RESID 18 (N): H 8.350 8.350 8.386 -0.036 RESID 19 (A): N 119.600 119.600 121.550 -1.950 RESID 19 (A): HA 4.090 4.090 4.197 -0.107 RESID 19 (A): C 180.100 180.100 179.207 0.893 RESID 19 (A): CA 54.200 54.200 54.609 -0.409 RESID 19 (A): CB 17.600 17.600 18.291 -0.691 RESID 19 (A): H 7.920 7.920 8.111 -0.191 RESID 20 (G): N 103.500 103.500 105.597 -2.097 RESID 20 (G): C 173.800 173.800 174.138 -0.338 RESID 20 (G): CA 45.800 45.800 45.435 0.365 RESID 20 (G): H 7.700 7.700 7.668 0.032 RESID 21 (Y): N 119.900 119.900 119.163 0.737 RESID 21 (Y): HA 5.170 5.170 4.914 0.256 RESID 21 (Y): CA 56.400 56.400 54.898 1.502 RESID 21 (Y): CB 37.800 37.800 37.968 -0.168 RESID 21 (Y): H 7.980 7.980 7.911 0.069 RESID 22 (P): HA 4.500 4.500 4.449 0.051 RESID 22 (P): C 178.700 178.700 177.262 1.438 RESID 22 (P): CA 65.000 65.000 64.269 0.731 RESID 22 (P): CB 32.000 32.000 32.261 -0.261 RESID 23 (E): N 116.300 116.300 118.778 -2.478 RESID 23 (E): HA 4.570 4.570 4.380 0.190 RESID 23 (E): C 176.300 176.300 176.825 -0.525 RESID 23 (E): CA 54.600 54.600 56.011 -1.411 RESID 23 (E): CB 29.500 29.500 29.750 -0.250 RESID 23 (E): H 8.680 8.680 8.560 0.120 RESID 24 (G): N 108.100 108.100 107.156 0.944 RESID 24 (G): C 173.100 173.100 172.917 0.183 RESID 24 (G): CA 42.900 42.900 44.420 -1.520 RESID 24 (G): H 7.230 7.230 7.888 -0.658 RESID 25 (V): N 121.500 121.500 120.831 0.669 RESID 25 (V): HA 3.590 3.590 3.704 -0.114 RESID 25 (V): CA 59.300 59.300 58.624 0.676 RESID 25 (V): CB 32.100 32.100 31.102 0.998 RESID 25 (V): H 8.050 8.050 7.983 0.067 RESID 26 (P): HA 4.320 4.320 4.444 -0.124 RESID 26 (P): C 177.600 177.600 177.883 -0.283 RESID 26 (P): CA 62.900 62.900 62.413 0.487 RESID 26 (P): CB 33.100 33.100 33.082 0.018 RESID 27 (G): N 109.000 109.000 109.847 -0.847 RESID 27 (G): CA 49.100 49.100 47.911 1.189 RESID 27 (G): H 8.930 8.930 8.825 0.105 RESID 28 (P): HA 4.390 4.390 4.231 0.159 RESID 28 (P): C 175.800 175.800 177.169 -1.369 RESID 28 (P): CA 64.400 64.400 64.922 -0.522 RESID 28 (P): CB 31.900 31.900 31.529 0.371 RESID 29 (D): N 115.000 115.000 115.212 -0.212 RESID 29 (D): HA 4.490 4.490 4.675 -0.185 RESID 29 (D): C 177.000 177.000 178.001 -1.001 RESID 29 (D): CA 53.900 53.900 56.046 -2.146 RESID 29 (D): CB 40.700 40.700 41.425 -0.725 RESID 29 (D): H 7.760 7.760 7.869 -0.109 RESID 30 (R): N 119.900 119.900 121.413 -1.513 RESID 30 (R): HA 3.570 3.570 3.774 -0.204 RESID 30 (R): C 176.500 176.500 178.348 -1.848 RESID 30 (R): CA 61.900 61.900 59.970 1.930 RESID 30 (R): CB 30.500 30.500 30.213 0.287 RESID 30 (R): H 7.460 7.460 8.062 -0.602 RESID 31 (V): N 117.600 117.600 119.643 -2.043 RESID 31 (V): HA 3.820 3.820 3.848 -0.028 RESID 31 (V): CA 68.700 68.700 68.514 0.186 RESID 31 (V): CB 28.800 28.800 29.345 -0.545 RESID 31 (V): H 9.080 9.080 8.204 0.876 RESID 32 (P): C 177.000 177.000 178.727 -1.727 RESID 32 (P): CA 65.200 65.200 65.855 -0.655 RESID 32 (P): CB 30.800 30.800 31.159 -0.359 RESID 33 (L): N 115.200 115.200 121.025 -5.825 RESID 33 (L): HA 4.120 4.120 4.087 0.033 RESID 33 (L): C 178.600 178.600 178.527 0.073 RESID 33 (L): CA 58.400 58.400 58.022 0.378 RESID 33 (L): CB 41.500 41.500 41.305 0.195 RESID 33 (L): H 8.010 8.010 8.128 -0.118 RESID 34 (L): N 120.400 120.400 119.268 1.132 RESID 34 (L): HA 3.930 3.930 4.033 -0.103 RESID 34 (L): CA 58.100 58.100 57.618 0.481 RESID 34 (L): CB 40.900 40.900 40.271 0.629 RESID 34 (L): H 8.220 8.220 8.345 -0.125 RESID 35 (A): N 123.100 123.100 122.454 0.646 RESID 35 (A): HA 4.040 4.040 4.050 -0.010 RESID 35 (A): C 179.500 179.500 178.894 0.606 RESID 35 (A): CA 55.500 55.500 54.987 0.513 RESID 35 (A): CB 17.900 17.900 18.480 -0.580 RESID 35 (A): H 8.560 8.560 8.024 0.536 RESID 36 (L): N 117.600 117.600 118.545 -0.945 RESID 36 (L): HA 4.120 4.120 4.283 -0.163 RESID 36 (L): C 180.100 180.100 179.150 0.950 RESID 36 (L): CA 58.200 58.200 57.243 0.957 RESID 36 (L): CB 42.800 42.800 41.933 0.867 RESID 36 (L): H 7.850 7.850 7.973 -0.123 RESID 37 (L): N 116.700 116.700 120.395 -3.695 RESID 37 (L): HA 4.100 4.100 4.051 0.049 RESID 37 (L): C 180.100 180.100 178.469 1.631 RESID 37 (L): CA 58.300 58.300 58.167 0.133 RESID 37 (L): CB 42.200 42.200 42.205 -0.005 RESID 37 (L): H 8.730 8.730 8.503 0.227 RESID 38 (T): N 110.600 110.600 109.595 1.005 RESID 38 (T): HA 4.440 4.440 4.093 0.347 RESID 38 (T): C 175.100 175.100 175.929 -0.829 RESID 38 (T): CA 64.200 64.200 64.445 -0.245 RESID 38 (T): CB 70.000 70.000 68.471 1.529 RESID 38 (T): H 8.660 8.660 8.298 0.362 RESID 39 (R): N 118.000 118.000 122.070 -4.070 RESID 39 (R): HA 4.280 4.280 4.104 0.176 RESID 39 (R): C 177.300 177.300 177.851 -0.551 RESID 39 (R): CA 58.300 58.300 58.371 -0.071 RESID 39 (R): CB 30.200 30.200 29.635 0.565 RESID 39 (R): H 7.180 7.180 7.570 -0.390 RESID 40 (R): N 114.400 114.400 115.520 -1.120 RESID 40 (R): C 174.800 174.800 176.766 -1.966 RESID 40 (R): CA 55.300 55.300 56.080 -0.780 RESID 40 (R): CB 34.600 34.600 31.433 3.167 RESID 40 (R): H 7.520 7.520 7.661 -0.141 RESID 41 (L): N 119.400 119.400 120.956 -1.556 RESID 41 (L): C 177.100 177.100 177.594 -0.494 RESID 41 (L): CA 53.700 53.700 55.257 -1.557 RESID 41 (L): CB 44.400 44.400 43.031 1.369 RESID 41 (L): H 8.380 8.380 7.438 0.942 RESID 42 (T): N 112.000 112.000 113.431 -1.431 RESID 42 (T): HA 4.440 4.440 4.491 -0.051 RESID 42 (T): C 175.800 175.800 175.554 0.246 RESID 42 (T): CA 60.500 60.500 60.518 -0.018 RESID 42 (T): CB 70.800 70.800 70.392 0.408 RESID 42 (T): H 9.330 9.330 8.829 0.501 RESID 43 (N): N 119.900 119.900 119.767 0.133 RESID 43 (N): HA 4.250 4.250 4.410 -0.160 RESID 43 (N): C 177.900 177.900 177.450 0.450 RESID 43 (N): CA 56.700 56.700 57.601 -0.901 RESID 43 (N): CB 37.200 37.200 38.106 -0.906 RESID 43 (N): H 9.140 9.140 8.761 0.379 RESID 44 (D): N 118.000 118.000 119.301 -1.301 RESID 44 (D): HA 4.400 4.400 4.371 0.029 RESID 44 (D): C 179.600 179.600 178.297 1.303 RESID 44 (D): CB 40.300 40.300 40.777 -0.477 RESID 44 (D): H 8.360 8.360 8.698 -0.338 RESID 45 (E): N 122.600 122.600 120.145 2.455 RESID 45 (E): HA 3.970 3.970 4.083 -0.113 RESID 45 (E): CA 59.400 59.400 59.103 0.297 RESID 45 (E): CB 30.300 30.300 29.854 0.446 RESID 45 (E): H 7.850 7.850 7.747 0.103 RESID 46 (I): N 118.900 118.900 120.606 -1.706 RESID 46 (I): HA 3.430 3.430 3.774 -0.344 RESID 46 (I): CA 66.000 66.000 64.195 1.805 RESID 46 (I): CB 37.700 37.700 37.767 -0.067 RESID 46 (I): H 8.290 8.290 8.332 -0.042 RESID 47 (K): N 118.900 118.900 119.070 -0.170 RESID 47 (K): HA 3.870 3.870 4.021 -0.151 RESID 47 (K): C 178.400 178.400 178.704 -0.304 RESID 47 (K): CA 60.300 60.300 59.696 0.604 RESID 47 (K): CB 32.600 32.600 32.325 0.275 RESID 47 (K): H 8.290 8.290 8.208 0.082 RESID 48 (A): N 121.100 121.100 123.470 -2.370 RESID 48 (A): HA 4.170 4.170 4.080 0.090 RESID 48 (A): CA 55.100 55.100 55.174 -0.074 RESID 48 (A): CB 18.000 18.000 18.096 -0.096 RESID 48 (A): H 7.710 7.710 8.199 -0.489 RESID 49 (I): N 119.900 119.900 117.840 2.060 RESID 49 (I): HA 3.650 3.650 3.742 -0.092 RESID 49 (I): C 177.300 177.300 178.015 -0.715 RESID 49 (I): CA 65.000 65.000 63.255 1.745 RESID 49 (I): CB 38.100 38.100 36.320 1.780 RESID 49 (I): H 8.130 8.130 8.319 -0.189 RESID 50 (A): N 122.000 122.000 122.815 -0.815 RESID 50 (A): HA 3.860 3.860 3.988 -0.128 RESID 50 (A): C 179.800 179.800 179.832 -0.032 RESID 50 (A): CA 55.700 55.700 55.445 0.255 RESID 50 (A): CB 17.900 17.900 18.089 -0.189 RESID 50 (A): H 8.730 8.730 7.564 1.166 RESID 51 (E): N 116.900 116.900 117.727 -0.827 RESID 51 (E): HA 4.020 4.020 3.969 0.051 RESID 51 (E): CA 59.400 59.400 59.200 0.200 RESID 51 (E): CB 29.500 29.500 29.283 0.217 RESID 51 (E): H 8.220 8.220 8.413 -0.193 RESID 52 (D): N 120.300 120.300 120.162 0.138 RESID 52 (D): HA 4.390 4.390 4.476 -0.086 RESID 52 (D): C 178.900 178.900 178.790 0.110 RESID 52 (D): CA 57.500 57.500 57.035 0.465 RESID 52 (D): CB 42.500 42.500 41.027 1.473 RESID 52 (D): H 7.700 7.700 7.911 -0.211 RESID 53 (L): N 118.300 118.300 119.912 -1.612 RESID 53 (L): HA 3.730 3.730 3.954 -0.224 RESID 53 (L): C 179.000 179.000 179.223 -0.223 RESID 53 (L): CA 57.500 57.500 57.893 -0.393 RESID 53 (L): CB 41.100 41.100 41.821 -0.721 RESID 53 (L): H 8.290 8.290 8.015 0.275 RESID 54 (E): N 118.700 118.700 117.158 1.542 RESID 54 (E): HA 4.220 4.220 4.132 0.088 RESID 54 (E): C 178.200 178.200 176.723 1.477 RESID 54 (E): CA 58.700 58.700 57.922 0.778 RESID 54 (E): CB 29.900 29.900 28.669 1.231 RESID 54 (E): H 8.070 8.070 8.378 -0.308 RESID 55 (K): N 117.700 117.700 117.078 0.622 RESID 55 (K): HA 4.150 4.150 3.944 0.206 RESID 55 (K): CA 58.300 58.300 58.047 0.253 RESID 55 (K): CB 32.700 32.700 32.398 0.302 RESID 55 (K): H 7.750 7.750 7.426 0.324 RESID 56 (R): N 117.100 117.100 117.391 -0.291 RESID 56 (R): HA 4.270 4.270 4.259 0.011 RESID 56 (R): CA 56.800 56.800 57.251 -0.451 RESID 56 (R): CB 31.000 31.000 31.755 -0.755 RESID 56 (R): H 8.270 8.270 7.708 0.562 RESID 57 (A): HA 4.360 4.360 4.658 -0.298 RESID 57 (A): CA 52.100 52.100 51.865 0.235 RESID 57 (A): CB 19.200 19.200 19.893 -0.693 RESID 58 (H): HA 4.510 4.510 4.527 -0.017 RESID 58 (H): CA 56.200 56.200 57.528 -1.328 RESID 58 (H): CB 27.300 27.300 30.436 -3.136 RESID 59 (F): N 120.400 120.400 113.782 6.618 RESID 59 (F): C 175.500 175.500 174.869 0.631 RESID 59 (F): CA 57.200 57.200 56.452 0.748 RESID 59 (F): CB 39.300 39.300 38.543 0.757 RESID 59 (F): H 7.710 7.710 7.961 -0.251 RESID 60 (D): N 120.800 120.800 121.752 -0.952 RESID 60 (D): HA 4.490 4.490 3.945 0.545 RESID 60 (D): CA 54.300 54.300 53.891 0.409 RESID 60 (D): CB 41.100 41.100 41.177 -0.077 RESID 60 (D): H 8.180 8.180 7.369 0.811 RESID 61 (H): N 118.300 118.300 120.143 -1.843 RESID 61 (H): HA 4.390 4.390 4.625 -0.235 RESID 61 (H): CA 56.700 56.700 55.981 0.719 RESID 61 (H): CB 28.800 28.800 29.791 -0.991 RESID 61 (H): H 8.550 8.550 8.489 0.061 RESID 62 (I): HA 4.010 4.010 4.047 -0.037 RESID 62 (I): C 173.800 173.800 174.891 -1.091 RESID 62 (I): CA 66.500 66.500 61.074 5.426 RESID 62 (I): CB 40.100 40.100 37.444 2.656 RESID 63 (D): N 125.100 125.100 121.600 3.500 RESID 63 (D): HA 4.600 4.600 4.359 0.241 RESID 63 (D): CA 52.800 52.800 55.176 -2.376 RESID 63 (D): CB 40.500 40.500 41.559 -1.059 RESID 63 (D): H 8.360 8.360 7.847 0.513 RESID 64 (I): HA 3.670 3.670 3.778 -0.108 RESID 64 (I): C 177.000 177.000 176.799 0.201 RESID 64 (I): CA 62.100 62.100 63.250 -1.150 RESID 64 (I): CB 36.600 36.600 38.350 -1.750 RESID 65 (G): N 107.600 107.600 107.211 0.389 RESID 65 (G): C 177.000 177.000 175.894 1.106 RESID 65 (G): CA 47.300 47.300 46.915 0.385 RESID 65 (G): H 8.440 8.440 7.991 0.449 RESID 66 (V): N 121.800 121.800 122.060 -0.260 RESID 66 (V): HA 3.760 3.760 3.669 0.091 RESID 66 (V): C 178.500 178.500 177.615 0.885 RESID 66 (V): CA 65.600 65.600 65.307 0.293 RESID 66 (V): CB 32.000 32.000 31.760 0.240 RESID 66 (V): H 7.550 7.550 7.917 -0.366 RESID 67 (L): N 120.900 120.900 118.952 1.948 RESID 67 (L): HA 4.070 4.070 4.033 0.037 RESID 67 (L): C 179.000 179.000 179.114 -0.114 RESID 67 (L): CA 57.600 57.600 57.577 0.023 RESID 67 (L): CB 42.300 42.300 40.478 1.822 RESID 67 (L): H 7.650 7.650 7.454 0.196 RESID 68 (I): N 118.900 118.900 117.763 1.137 RESID 68 (I): HA 3.710 3.710 3.805 -0.095 RESID 68 (I): C 179.500 179.500 178.184 1.316 RESID 68 (I): CA 65.200 65.200 64.803 0.397 RESID 68 (I): CB 37.500 37.500 37.411 0.089 RESID 68 (I): H 8.580 8.580 7.560 1.020 RESID 69 (T): N 118.100 118.100 114.794 3.306 RESID 69 (T): HA 3.940 3.940 4.071 -0.131 RESID 69 (T): C 176.200 176.200 176.024 0.176 RESID 69 (T): CA 66.600 66.600 66.351 0.249 RESID 69 (T): CB 68.500 68.500 68.366 0.134 RESID 69 (T): H 7.840 7.840 7.728 0.112 RESID 70 (Q): N 121.600 121.600 120.651 0.949 RESID 70 (Q): HA 4.110 4.110 4.135 -0.025 RESID 70 (Q): C 178.100 178.100 178.002 0.098 RESID 70 (Q): CA 59.100 59.100 58.694 0.406 RESID 70 (Q): CB 28.300 28.300 28.650 -0.350 RESID 70 (Q): H 8.100 8.100 7.405 0.695 RESID 71 (M): N 118.700 118.700 118.459 0.241 RESID 71 (M): HA 4.010 4.010 4.395 -0.385 RESID 71 (M): C 176.300 176.300 178.138 -1.838 RESID 71 (M): CA 58.100 58.100 59.122 -1.022 RESID 71 (M): CB 33.600 33.600 32.806 0.794 RESID 71 (M): H 8.350 8.350 8.441 -0.091 RESID 72 (T): N 111.600 111.600 110.848 0.752 RESID 72 (T): HA 3.940 3.940 4.099 -0.159 RESID 72 (T): C 175.800 175.800 175.381 0.419 RESID 72 (T): CA 65.300 65.300 65.119 0.181 RESID 72 (T): CB 69.100 69.100 69.153 -0.053 RESID 72 (T): H 7.840 7.840 7.660 0.180 RESID 73 (D): N 121.100 121.100 119.803 1.297 RESID 73 (D): HA 4.530 4.530 4.674 -0.144 RESID 73 (D): C 176.600 176.600 176.026 0.574 RESID 73 (D): CA 56.200 56.200 55.391 0.809 RESID 73 (D): CB 41.400 41.400 42.588 -1.188 RESID 73 (D): H 7.840 7.840 7.681 0.159 RESID 74 (E): N 121.100 121.100 119.539 1.561 RESID 74 (E): HA 4.340 4.340 4.550 -0.210 RESID 74 (E): C 173.800 173.800 175.227 -1.427 RESID 74 (E): CA 55.500 55.500 55.583 -0.083 RESID 74 (E): CB 30.600 30.600 31.677 -1.077 RESID 74 (E): H 7.980 7.980 8.360 -0.380 RESID 75 (M): N 125.800 125.800 125.908 -0.108 RESID 75 (M): HA 4.710 4.710 4.831 -0.121 RESID 75 (M): CA 53.800 53.800 54.410 -0.610 RESID 75 (M): CB 31.700 31.700 31.730 -0.030 RESID 75 (M): H 8.380 8.380 8.532 -0.152 RESID 76 (P): HA 4.510 4.510 4.447 0.063 RESID 76 (P): C 175.700 175.700 176.438 -0.738 RESID 76 (P): CA 62.000 62.000 63.219 -1.219 RESID 76 (P): CB 31.800 31.800 32.390 -0.590 RESID 77 (R): N 119.700 119.700 118.671 1.029 RESID 77 (R): HA 4.270 4.270 4.618 -0.348 RESID 77 (R): CA 55.800 55.800 54.678 1.122 RESID 77 (R): CB 30.700 30.700 33.113 -2.413 RESID 77 (R): H 8.940 8.940 8.414 0.526 RESID 78 (E): N 124.700 124.700 125.137 -0.437 RESID 78 (E): HA 3.960 3.960 4.040 -0.080 RESID 78 (E): C 179.000 179.000 178.069 0.931 RESID 78 (E): CA 59.800 59.800 60.352 -0.552 RESID 78 (E): CB 29.000 29.000 29.230 -0.230 RESID 78 (E): H 9.170 9.170 9.117 0.053 RESID 79 (E): N 116.800 116.800 118.894 -2.094 RESID 79 (E): HA 4.120 4.120 4.233 -0.113 RESID 79 (E): C 179.100 179.100 178.771 0.329 RESID 79 (E): CA 59.700 59.700 59.894 -0.194 RESID 79 (E): CB 29.000 29.000 28.874 0.126 RESID 79 (E): H 9.660 9.660 8.764 0.896 RESID 80 (D): N 120.000 120.000 120.052 -0.052 RESID 80 (D): HA 4.690 4.690 4.504 0.186 RESID 80 (D): C 177.300 177.300 178.740 -1.440 RESID 80 (D): CA 57.400 57.400 57.261 0.139 RESID 80 (D): CB 41.600 41.600 40.688 0.912 RESID 80 (D): H 7.310 7.310 7.446 -0.136 RESID 81 (I): N 120.100 120.100 120.770 -0.670 RESID 81 (I): HA 3.490 3.490 3.684 -0.194 RESID 81 (I): CA 66.300 66.300 65.645 0.655 RESID 81 (I): CB 38.300 38.300 37.973 0.327 RESID 81 (I): H 7.610 7.610 8.349 -0.739 RESID 82 (E): N 118.100 118.100 119.121 -1.021 RESID 82 (E): HA 4.280 4.280 4.062 0.218 RESID 82 (E): C 177.800 177.800 178.874 -1.074 RESID 82 (E): CA 58.000 58.000 59.376 -1.376 RESID 82 (E): CB 28.800 28.800 29.048 -0.248 RESID 82 (E): H 8.550 8.550 8.700 -0.150 RESID 83 (R): N 119.900 119.900 120.531 -0.631 RESID 83 (R): HA 4.030 4.030 4.105 -0.075 RESID 83 (R): C 179.400 179.400 178.952 0.448 RESID 83 (R): CA 59.900 59.900 58.845 1.055 RESID 83 (R): CB 29.600 29.600 29.931 -0.331 RESID 83 (R): H 7.590 7.590 7.741 -0.151 RESID 84 (V): N 120.400 120.400 119.605 0.795 RESID 84 (V): HA 3.750 3.750 3.832 -0.082 RESID 84 (V): C 177.400 177.400 177.170 0.230 RESID 84 (V): CA 66.900 66.900 65.986 0.914 RESID 84 (V): CB 31.900 31.900 32.046 -0.146 RESID 84 (V): H 7.550 7.550 8.503 -0.953 RESID 85 (R): N 121.600 121.600 120.248 1.352 RESID 85 (R): HA 4.010 4.010 4.236 -0.226 RESID 85 (R): C 178.100 178.100 178.871 -0.771 RESID 85 (R): CA 60.900 60.900 60.106 0.794 RESID 85 (R): CB 30.200 30.200 30.030 0.170 RESID 85 (R): H 9.090 9.090 8.438 0.652 RESID 86 (R): N 115.600 115.600 118.117 -2.517 RESID 86 (R): HA 3.880 3.880 4.139 -0.259 RESID 86 (R): C 179.000 179.000 178.637 0.363 RESID 86 (R): CA 59.400 59.400 58.959 0.441 RESID 86 (R): CB 30.400 30.400 29.567 0.833 RESID 86 (R): H 8.660 8.660 8.500 0.160 RESID 87 (H): N 118.000 118.000 119.993 -1.993 RESID 87 (H): HA 4.360 4.360 4.336 0.024 RESID 87 (H): C 178.400 178.400 177.431 0.969 RESID 87 (H): CA 59.600 59.600 59.363 0.237 RESID 87 (H): CB 30.700 30.700 30.139 0.561 RESID 87 (H): H 7.640 7.640 7.698 -0.058 RESID 88 (L): N 119.600 119.600 119.070 0.530 RESID 88 (L): HA 3.580 3.580 4.150 -0.570 RESID 88 (L): C 180.000 180.000 178.963 1.037 RESID 88 (L): CA 57.200 57.200 57.023 0.177 RESID 88 (L): CB 42.600 42.600 41.153 1.447 RESID 88 (L): H 8.650 8.650 8.635 0.015 RESID 89 (A): N 118.500 118.500 122.543 -4.043 RESID 89 (A): HA 5.360 5.360 4.697 0.663 RESID 89 (A): C 180.400 180.400 179.635 0.765 RESID 89 (A): CA 53.600 53.600 55.046 -1.446 RESID 89 (A): CB 18.100 18.100 18.435 -0.335 RESID 89 (A): H 8.870 8.870 8.221 0.649 RESID 90 (L): N 119.400 119.400 116.644 2.756 RESID 90 (L): HA 4.210 4.210 3.979 0.231 RESID 90 (L): C 179.100 179.100 179.039 0.061 RESID 90 (L): CA 57.500 57.500 57.134 0.366 RESID 90 (L): CB 41.700 41.700 41.688 0.012 RESID 90 (L): H 7.390 7.390 7.653 -0.263 RESID 91 (Q): N 114.500 114.500 116.209 -1.709 RESID 91 (Q): HA 4.700 4.700 4.336 0.364 RESID 91 (Q): C 175.800 175.800 176.541 -0.741 RESID 91 (Q): CA 54.500 54.500 56.988 -2.488 RESID 91 (Q): CB 28.100 28.100 30.057 -1.957 RESID 91 (Q): H 7.810 7.810 7.798 0.012 RESID 92 (G): N 107.900 107.900 104.476 3.424 RESID 92 (G): C 172.100 172.100 171.592 0.508 RESID 92 (G): CA 44.000 44.000 45.047 -1.047 RESID 92 (G): H 7.710 7.710 8.244 -0.534 RESID 93 (W): N 114.200 114.200 122.138 -7.938 RESID 93 (W): CA 56.000 56.000 55.089 0.911 RESID 93 (W): CB 29.200 29.200 30.982 -1.782 RESID 93 (W): H 8.450 8.450 8.383 0.067 RESID 94 (P): HA 4.460 4.460 4.311 0.149 RESID 94 (P): CA 62.800 62.800 63.229 -0.429 RESID 94 (P): CB 31.600 31.600 31.125 0.475 RESID 95 (L): HA 3.500 3.500 3.867 -0.367 RESID 95 (L): C 175.000 175.000 177.589 -2.589 RESID 95 (L): CA 56.100 56.100 57.338 -1.238 RESID 95 (L): CB 42.100 42.100 41.452 0.648 RESID 96 (D): N 114.000 114.000 116.842 -2.842 RESID 96 (D): HA 4.950 4.950 4.441 0.509 RESID 96 (D): C 175.800 175.800 175.600 0.200 RESID 96 (D): CA 54.000 54.000 56.506 -2.506 RESID 96 (D): CB 41.900 41.900 41.705 0.195 RESID 96 (D): H 7.230 7.230 7.686 -0.456 RESID 97 (D): N 123.200 123.200 116.079 7.121 RESID 97 (D): HA 4.610 4.610 4.928 -0.318 RESID 97 (D): CA 53.500 53.500 51.545 1.955 RESID 97 (D): CB 38.700 38.700 42.827 -4.127 RESID 97 (D): H 7.420 7.420 7.555 -0.135 RESID 98 (P): HA 4.290 4.290 3.396 0.894 RESID 98 (P): C 177.500 177.500 177.129 0.371 RESID 98 (P): CA 62.700 62.700 62.536 0.164 RESID 98 (P): CB 31.900 31.900 32.242 -0.342 RESID 99 (R): N 121.300 121.300 120.047 1.253 RESID 99 (R): HA 3.710 3.710 4.204 -0.494 RESID 99 (R): C 176.500 176.500 175.949 0.551 RESID 99 (R): CA 56.100 56.100 57.869 -1.769 RESID 99 (R): CB 30.500 30.500 30.802 -0.301 RESID 99 (R): H 8.390 8.390 8.357 0.033 RESID 100 (D): N 119.600 119.600 116.512 3.088 RESID 100 (D): HA 4.500 4.500 4.581 -0.081 RESID 100 (D): C 177.000 177.000 174.761 2.239 RESID 100 (D): CA 54.700 54.700 54.047 0.653 RESID 100 (D): CB 40.900 40.900 42.478 -1.578 RESID 100 (D): H 8.260 8.260 7.433 0.827 RESID 101 (G): N 109.300 109.300 110.126 -0.826 RESID 101 (G): CA 45.400 45.400 45.243 0.157 RESID 101 (G): H 8.450 8.450 8.228 0.222 RESID 102 (E): N 119.800 119.800 120.750 -0.950 RESID 102 (E): HA 4.310 4.310 4.189 0.121 RESID 102 (E): CA 56.000 56.000 57.463 -1.463 RESID 102 (E): CB 30.500 30.500 30.095 0.406 RESID 102 (E): H 8.140 8.140 8.254 -0.114 RESID 103 (E): N 123.000 123.000 124.588 -1.588 RESID 103 (E): HA 4.560 4.560 4.719 -0.159 RESID 103 (E): CA 54.300 54.300 54.091 0.209 RESID 103 (E): CB 29.600 29.600 31.009 -1.409 RESID 103 (E): H 8.580 8.580 8.507 0.073 RESID 104 (P): HA 4.480 4.480 4.449 0.031 RESID 104 (P): C 176.800 176.800 175.628 1.172 RESID 104 (P): CA 63.400 63.400 63.578 -0.178 RESID 104 (P): CB 32.100 32.100 32.304 -0.204 RESID 105 (D): N 120.400 120.400 120.381 0.019 RESID 105 (D): HA 4.580 4.580 4.702 -0.122 RESID 105 (D): C 177.100 177.100 176.004 1.096 RESID 105 (D): CA 54.300 54.300 54.148 0.152 RESID 105 (D): CB 41.400 41.400 42.678 -1.278 RESID 105 (D): H 8.500 8.500 8.150 0.350 RESID 106 (G): N 109.300 109.300 112.266 -2.966 RESID 106 (G): C 174.600 174.600 173.463 1.137 RESID 106 (G): CA 45.400 45.400 45.860 -0.460 RESID 106 (G): H 8.360 8.360 8.623 -0.263 RESID 107 (E): N 120.400 120.400 121.751 -1.351 RESID 107 (E): HA 4.340 4.340 4.607 -0.267 RESID 107 (E): C 177.100 177.100 175.290 1.810 RESID 107 (E): CA 56.500 56.500 56.487 0.013 RESID 107 (E): CB 30.200 30.200 31.107 -0.907 RESID 107 (E): H 8.410 8.410 8.280 0.130 RESID 108 (S): N 116.600 116.600 120.378 -3.778 RESID 108 (S): HA 4.450 4.450 4.837 -0.387 RESID 108 (S): C 175.300 175.300 174.194 1.106 RESID 108 (S): CA 58.700 58.700 58.102 0.598 RESID 108 (S): CB 63.800 63.800 63.014 0.786 RESID 108 (S): H 8.460 8.460 8.678 -0.218 RESID 109 (G): N 110.800 110.800 111.355 -0.555 RESID 109 (G): C 174.500 174.500 172.551 1.949 RESID 109 (G): CA 45.300 45.300 44.782 0.518 RESID 109 (G): H 8.500 8.500 8.194 0.306 RESID 110 (G): N 108.800 108.800 108.444 0.356 RESID 110 (G): CA 44.400 44.400 44.501 -0.101 RESID 110 (G): H 8.140 8.140 8.774 -0.634 RESID 111 (P): HA 4.610 4.610 4.557 0.053 RESID 111 (P): C 176.000 176.000 177.215 -1.215 RESID 111 (P): CA 62.600 62.600 63.158 -0.558 RESID 111 (P): CB 34.600 34.600 32.661 1.939 N HA C CA CB H RESID 3 (G): -1.619 ----- -0.118 0.189 ----- 0.161 RESID 4 (S): -1.573 -0.483 0.398 0.523 -0.527 0.532 RESID 5 (M): -3.788 -0.051 ----- 0.551 -0.790 -0.005 RESID 6 (V): 2.655 0.082 -0.249 0.457 0.637 0.586 RESID 7 (N): 2.735 0.135 -1.641 -0.934 -0.349 -0.352 RESID 8 (A): 0.761 ----- 0.698 0.002 -0.393 0.214 RESID 9 (F): 2.687 0.170 0.191 -0.135 0.077 0.174 RESID 10 (L): -2.479 -0.248 0.630 0.657 0.305 0.360 RESID 11 (A): -0.991 0.137 1.454 -0.428 -0.020 -0.382 RESID 12 (K): 1.629 0.087 0.685 -0.296 -0.616 0.112 RESID 13 (I): 0.517 -0.143 -0.170 -0.737 -1.163 -0.224 RESID 14 (A): 0.331 -0.120 -0.547 0.496 -0.056 0.018 RESID 15 (A): -2.910 0.007 1.329 0.348 -0.739 -0.009 RESID 16 (W): 1.246 0.312 0.404 -2.312 -0.788 -0.586 RESID 17 (L): 1.167 0.277 0.241 0.102 0.256 0.205 RESID 18 (N): -0.723 -0.235 0.061 -0.182 0.233 -0.036 RESID 19 (A): -1.950 -0.107 0.893 -0.409 -0.691 -0.191 RESID 20 (G): -2.097 ----- -0.338 0.365 ----- 0.032 RESID 21 (Y): 0.737 0.256 ----- 1.502 -0.168 0.069 RESID 22 (P): ----- 0.051 1.438 0.731 -0.261 ----- RESID 23 (E): -2.478 0.190 -0.525 -1.411 -0.250 0.120 RESID 24 (G): 0.944 ----- 0.183 -1.520 ----- -0.658 RESID 25 (V): 0.669 -0.114 ----- 0.676 0.998 0.067 RESID 26 (P): ----- -0.124 -0.283 0.487 0.018 ----- RESID 27 (G): -0.847 ----- ----- 1.189 ----- 0.105 RESID 28 (P): ----- 0.159 -1.369 -0.522 0.371 ----- RESID 29 (D): -0.212 -0.185 -1.001 -2.146 -0.725 -0.109 RESID 30 (R): -1.513 -0.204 -1.848 1.930 0.287 -0.602 RESID 31 (V): -2.043 -0.028 ----- 0.186 -0.545 0.876 RESID 32 (P): ----- ----- -1.727 -0.655 -0.359 ----- RESID 33 (L): -5.825 0.033 0.073 0.378 0.195 -0.118 RESID 34 (L): 1.132 -0.103 ----- 0.481 0.629 -0.125 RESID 35 (A): 0.646 -0.010 0.606 0.513 -0.580 0.536 RESID 36 (L): -0.945 -0.163 0.950 0.957 0.867 -0.123 RESID 37 (L): -3.695 0.049 1.631 0.133 -0.005 0.227 RESID 38 (T): 1.005 0.347 -0.829 -0.245 1.529 0.362 RESID 39 (R): -4.070 0.176 -0.551 -0.071 0.565 -0.390 RESID 40 (R): -1.120 ----- -1.966 -0.780 3.167 -0.141 RESID 41 (L): -1.556 ----- -0.494 -1.557 1.369 0.942 RESID 42 (T): -1.431 -0.051 0.246 -0.018 0.408 0.501 RESID 43 (N): 0.133 -0.160 0.450 -0.901 -0.906 0.379 RESID 44 (D): -1.301 0.029 1.303 ----- -0.477 -0.338 RESID 45 (E): 2.455 -0.113 ----- 0.297 0.446 0.103 RESID 46 (I): -1.706 -0.344 ----- 1.805 -0.067 -0.042 RESID 47 (K): -0.170 -0.151 -0.304 0.604 0.275 0.082 RESID 48 (A): -2.370 0.090 ----- -0.074 -0.096 -0.489 RESID 49 (I): 2.060 -0.092 -0.715 1.745 1.780 -0.189 RESID 50 (A): -0.815 -0.128 -0.032 0.255 -0.189 1.166 RESID 51 (E): -0.827 0.051 ----- 0.200 0.217 -0.193 RESID 52 (D): 0.138 -0.086 0.110 0.465 1.473 -0.211 RESID 53 (L): -1.612 -0.224 -0.223 -0.393 -0.721 0.275 RESID 54 (E): 1.542 0.088 1.477 0.778 1.231 -0.308 RESID 55 (K): 0.622 0.206 ----- 0.253 0.302 0.324 RESID 56 (R): -0.291 0.011 ----- -0.451 -0.755 0.562 RESID 57 (A): ----- -0.298 ----- 0.235 -0.693 ----- RESID 58 (H): ----- -0.017 ----- -1.328 -3.136 ----- RESID 59 (F): 6.618 ----- 0.631 0.748 0.757 -0.251 RESID 60 (D): -0.952 0.545 ----- 0.409 -0.077 0.811 RESID 61 (H): -1.843 -0.235 ----- 0.719 -0.991 0.061 RESID 62 (I): ----- -0.037 -1.091 5.426 2.656 ----- RESID 63 (D): 3.500 0.241 ----- -2.376 -1.059 0.513 RESID 64 (I): ----- -0.108 0.201 -1.150 -1.750 ----- RESID 65 (G): 0.389 ----- 1.106 0.385 ----- 0.449 RESID 66 (V): -0.260 0.091 0.885 0.293 0.240 -0.366 RESID 67 (L): 1.948 0.037 -0.114 0.023 1.822 0.196 RESID 68 (I): 1.137 -0.095 1.316 0.397 0.089 1.020 RESID 69 (T): 3.306 -0.131 0.176 0.249 0.134 0.112 RESID 70 (Q): 0.949 -0.025 0.098 0.406 -0.350 0.695 RESID 71 (M): 0.241 -0.385 -1.838 -1.022 0.794 -0.091 RESID 72 (T): 0.752 -0.159 0.419 0.181 -0.053 0.180 RESID 73 (D): 1.297 -0.144 0.574 0.809 -1.188 0.159 RESID 74 (E): 1.561 -0.210 -1.427 -0.083 -1.077 -0.380 RESID 75 (M): -0.108 -0.121 ----- -0.610 -0.030 -0.152 RESID 76 (P): ----- 0.063 -0.738 -1.219 -0.590 ----- RESID 77 (R): 1.029 -0.348 ----- 1.122 -2.413 0.526 RESID 78 (E): -0.437 -0.080 0.931 -0.552 -0.230 0.053 RESID 79 (E): -2.094 -0.113 0.329 -0.194 0.126 0.896 RESID 80 (D): -0.052 0.186 -1.440 0.139 0.912 -0.136 RESID 81 (I): -0.670 -0.194 ----- 0.655 0.327 -0.739 RESID 82 (E): -1.021 0.218 -1.074 -1.376 -0.248 -0.150 RESID 83 (R): -0.631 -0.075 0.448 1.055 -0.331 -0.151 RESID 84 (V): 0.795 -0.082 0.230 0.914 -0.146 -0.953 RESID 85 (R): 1.352 -0.226 -0.771 0.794 0.170 0.652 RESID 86 (R): -2.517 -0.259 0.363 0.441 0.833 0.160 RESID 87 (H): -1.993 0.024 0.969 0.237 0.561 -0.058 RESID 88 (L): 0.530 -0.570 1.037 0.177 1.447 0.015 RESID 89 (A): -4.043 0.663 0.765 -1.446 -0.335 0.649 RESID 90 (L): 2.756 0.231 0.061 0.366 0.012 -0.263 RESID 91 (Q): -1.709 0.364 -0.741 -2.488 -1.957 0.012 RESID 92 (G): 3.424 ----- 0.508 -1.047 ----- -0.534 RESID 93 (W): -7.938 ----- ----- 0.911 -1.782 0.067 RESID 94 (P): ----- 0.149 ----- -0.429 0.475 ----- RESID 95 (L): ----- -0.367 -2.589 -1.238 0.648 ----- RESID 96 (D): -2.842 0.509 0.200 -2.506 0.195 -0.456 RESID 97 (D): 7.121 -0.318 ----- 1.955 -4.127 -0.135 RESID 98 (P): ----- 0.894 0.371 0.164 -0.342 ----- RESID 99 (R): 1.253 -0.494 0.551 -1.769 -0.301 0.033 RESID 100 (D): 3.088 -0.081 2.239 0.653 -1.578 0.827 RESID 101 (G): -0.826 ----- ----- 0.157 ----- 0.222 RESID 102 (E): -0.950 0.121 ----- -1.463 0.406 -0.114 RESID 103 (E): -1.588 -0.159 ----- 0.209 -1.409 0.073 RESID 104 (P): ----- 0.031 1.172 -0.178 -0.204 ----- RESID 105 (D): 0.019 -0.122 1.096 0.152 -1.278 0.350 RESID 106 (G): -2.966 ----- 1.137 -0.460 ----- -0.263 RESID 107 (E): -1.351 -0.267 1.810 0.013 -0.907 0.130 RESID 108 (S): -3.778 -0.387 1.106 0.598 0.786 -0.218 RESID 109 (G): -0.555 ----- 1.949 0.518 ----- 0.306 RESID 110 (G): 0.356 ----- ----- -0.101 ----- -0.634 RESID 111 (P): ----- 0.053 -1.215 -0.558 1.939 ----- DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 95 Average Difference: 0.262 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 112 Average Difference: 0.016 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 83 Average Difference: -0.136 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 109 Average Difference: -0.013 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 100 Average Difference: 0.074 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 95 Average Difference: -0.067 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.596 -0.166 RESID 2 (P): C 177.600 177.600 177.342 0.258 RESID 2 (P): CA 63.300 63.300 62.462 0.837 RESID 2 (P): CB 32.300 32.300 32.715 -0.415 RESID 3 (G): N 110.000 110.000 111.401 -1.401 RESID 3 (G): C 174.200 174.200 174.430 -0.230 RESID 3 (G): CA 45.400 45.400 44.640 0.760 RESID 3 (G): H 8.700 8.700 8.457 0.243 RESID 4 (S): N 115.400 115.400 121.004 -5.604 RESID 4 (S): HA 4.440 4.440 4.542 -0.102 RESID 4 (S): C 174.800 174.800 175.326 -0.526 RESID 4 (S): CA 58.400 58.400 57.746 0.654 RESID 4 (S): CB 63.800 63.800 64.726 -0.926 RESID 4 (S): H 8.210 8.210 7.801 0.409 RESID 5 (M): N 122.200 122.200 123.001 -0.801 RESID 5 (M): HA 4.510 4.510 4.384 0.126 RESID 5 (M): CA 55.600 55.600 56.830 -1.230 RESID 5 (M): CB 32.900 32.900 32.774 0.126 RESID 5 (M): H 8.570 8.570 9.002 -0.432 RESID 6 (V): N 120.000 120.000 115.848 4.152 RESID 6 (V): HA 4.050 4.050 4.038 0.012 RESID 6 (V): C 175.700 175.700 175.249 0.451 RESID 6 (V): CA 62.700 62.700 61.181 1.519 RESID 6 (V): CB 32.500 32.500 32.307 0.193 RESID 6 (V): H 8.150 8.150 7.455 0.695 RESID 7 (N): N 122.000 122.000 119.308 2.692 RESID 7 (N): HA 4.660 4.660 4.619 0.041 RESID 7 (N): C 175.200 175.200 176.706 -1.506 RESID 7 (N): CA 53.200 53.200 54.034 -0.834 RESID 7 (N): CB 38.900 38.900 39.407 -0.506 RESID 7 (N): H 8.010 8.010 8.629 -0.619 RESID 8 (A): N 126.500 126.500 125.188 1.312 RESID 8 (A): C 180.200 180.200 179.685 0.515 RESID 8 (A): CA 55.500 55.500 55.648 -0.148 RESID 8 (A): CB 18.400 18.400 18.842 -0.442 RESID 8 (A): H 9.020 9.020 8.700 0.320 RESID 9 (F): N 121.300 121.300 119.927 1.373 RESID 9 (F): HA 4.290 4.290 4.065 0.225 RESID 9 (F): C 177.200 177.200 177.014 0.186 RESID 9 (F): CA 61.300 61.300 61.596 -0.296 RESID 9 (F): CB 39.200 39.200 38.944 0.256 RESID 9 (F): H 8.570 8.570 8.206 0.364 RESID 10 (L): N 117.200 117.200 119.265 -2.065 RESID 10 (L): HA 3.700 3.700 4.043 -0.343 RESID 10 (L): C 179.700 179.700 178.922 0.778 RESID 10 (L): CA 57.600 57.600 57.985 -0.385 RESID 10 (L): CB 40.700 40.700 40.636 0.064 RESID 10 (L): H 8.150 8.150 7.733 0.417 RESID 11 (A): N 121.500 121.500 121.981 -0.481 RESID 11 (A): HA 4.020 4.020 3.924 0.096 RESID 11 (A): C 180.900 180.900 179.310 1.590 RESID 11 (A): CA 55.000 55.000 55.409 -0.409 RESID 11 (A): CB 18.000 18.000 18.074 -0.074 RESID 11 (A): H 8.460 8.460 8.761 -0.301 RESID 12 (K): N 120.700 120.700 119.001 1.699 RESID 12 (K): HA 4.050 4.050 4.094 -0.044 RESID 12 (K): C 179.700 179.700 178.946 0.754 RESID 12 (K): CA 59.200 59.200 59.160 0.040 RESID 12 (K): CB 31.600 31.600 32.488 -0.888 RESID 12 (K): H 7.820 7.820 7.769 0.051 RESID 13 (I): N 120.100 120.100 120.377 -0.277 RESID 13 (I): HA 3.690 3.690 3.736 -0.046 RESID 13 (I): C 178.100 178.100 177.974 0.126 RESID 13 (I): CA 63.000 63.000 63.872 -0.872 RESID 13 (I): CB 35.400 35.400 36.715 -1.315 RESID 13 (I): H 7.640 7.640 7.954 -0.314 RESID 14 (A): N 122.700 122.700 122.048 0.652 RESID 14 (A): HA 3.860 3.860 3.978 -0.118 RESID 14 (A): C 179.000 179.000 179.564 -0.564 RESID 14 (A): CA 56.000 56.000 55.478 0.522 RESID 14 (A): CB 18.000 18.000 18.055 -0.055 RESID 14 (A): H 8.680 8.680 8.461 0.219 RESID 15 (A): N 118.700 118.700 121.601 -2.901 RESID 15 (A): HA 4.090 4.090 4.066 0.024 RESID 15 (A): C 180.400 180.400 178.962 1.438 RESID 15 (A): CA 55.000 55.000 54.781 0.220 RESID 15 (A): CB 17.700 17.700 18.433 -0.733 RESID 15 (A): H 8.070 8.070 8.110 -0.040 RESID 16 (W): N 122.900 122.900 121.035 1.865 RESID 16 (W): HA 4.560 4.560 4.215 0.345 RESID 16 (W): C 178.400 178.400 178.132 0.268 RESID 16 (W): CA 59.600 59.600 61.127 -1.527 RESID 16 (W): CB 28.300 28.300 29.212 -0.912 RESID 16 (W): H 7.820 7.820 8.060 -0.240 RESID 17 (L): N 120.400 120.400 119.306 1.094 RESID 17 (L): HA 3.610 3.610 3.111 0.499 RESID 17 (L): C 179.000 179.000 178.767 0.233 RESID 17 (L): CA 57.900 57.900 57.869 0.031 RESID 17 (L): CB 42.000 42.000 41.604 0.396 RESID 17 (L): H 8.630 8.630 8.540 0.090 RESID 18 (N): N 116.200 116.200 116.651 -0.451 RESID 18 (N): HA 4.310 4.310 4.589 -0.279 RESID 18 (N): C 177.100 177.100 176.797 0.303 RESID 18 (N): CA 55.600 55.600 55.501 0.099 RESID 18 (N): CB 39.200 39.200 38.952 0.248 RESID 18 (N): H 8.350 8.350 8.396 -0.046 RESID 19 (A): N 119.600 119.600 120.957 -1.357 RESID 19 (A): HA 4.090 4.090 4.224 -0.134 RESID 19 (A): C 180.100 180.100 178.912 1.188 RESID 19 (A): CA 54.200 54.200 54.163 0.037 RESID 19 (A): CB 17.600 17.600 18.515 -0.915 RESID 19 (A): H 7.920 7.920 7.979 -0.059 RESID 20 (G): N 103.500 103.500 105.526 -2.026 RESID 20 (G): C 173.800 173.800 173.650 0.150 RESID 20 (G): CA 45.800 45.800 45.278 0.522 RESID 20 (G): H 7.700 7.700 7.320 0.380 RESID 21 (Y): N 119.900 119.900 117.945 1.955 RESID 21 (Y): HA 5.170 5.170 4.938 0.232 RESID 21 (Y): CA 56.400 56.400 55.035 1.365 RESID 21 (Y): CB 37.800 37.800 38.664 -0.864 RESID 21 (Y): H 7.980 7.980 8.011 -0.031 RESID 22 (P): HA 4.500 4.500 4.427 0.073 RESID 22 (P): C 178.700 178.700 177.055 1.645 RESID 22 (P): CA 65.000 65.000 64.289 0.711 RESID 22 (P): CB 32.000 32.000 32.107 -0.107 RESID 23 (E): N 116.300 116.300 118.216 -1.916 RESID 23 (E): HA 4.570 4.570 4.379 0.191 RESID 23 (E): C 176.300 176.300 176.306 -0.006 RESID 23 (E): CA 54.600 54.600 55.859 -1.259 RESID 23 (E): CB 29.500 29.500 29.830 -0.330 RESID 23 (E): H 8.680 8.680 8.288 0.392 RESID 24 (G): N 108.100 108.100 107.845 0.255 RESID 24 (G): C 173.100 173.100 172.592 0.508 RESID 24 (G): CA 42.900 42.900 44.564 -1.664 RESID 24 (G): H 7.230 7.230 7.950 -0.720 RESID 25 (V): N 121.500 121.500 120.321 1.179 RESID 25 (V): HA 3.590 3.590 3.902 -0.312 RESID 25 (V): CA 59.300 59.300 58.095 1.205 RESID 25 (V): CB 32.100 32.100 32.184 -0.084 RESID 25 (V): H 8.050 8.050 7.954 0.096 RESID 26 (P): HA 4.320 4.320 4.480 -0.160 RESID 26 (P): C 177.600 177.600 177.882 -0.282 RESID 26 (P): CA 62.900 62.900 62.386 0.514 RESID 26 (P): CB 33.100 33.100 33.014 0.086 RESID 27 (G): N 109.000 109.000 109.179 -0.179 RESID 27 (G): CA 49.100 49.100 47.534 1.566 RESID 27 (G): H 8.930 8.930 8.827 0.103 RESID 28 (P): HA 4.390 4.390 4.451 -0.061 RESID 28 (P): C 175.800 175.800 177.097 -1.297 RESID 28 (P): CA 64.400 64.400 64.626 -0.226 RESID 28 (P): CB 31.900 31.900 31.265 0.635 RESID 29 (D): N 115.000 115.000 119.556 -4.556 RESID 29 (D): HA 4.490 4.490 4.790 -0.300 RESID 29 (D): C 177.000 177.000 177.880 -0.880 RESID 29 (D): CA 53.900 53.900 56.344 -2.444 RESID 29 (D): CB 40.700 40.700 41.718 -1.018 RESID 29 (D): H 7.760 7.760 7.926 -0.166 RESID 30 (R): N 119.900 119.900 121.900 -2.000 RESID 30 (R): HA 3.570 3.570 3.814 -0.244 RESID 30 (R): C 176.500 176.500 178.300 -1.800 RESID 30 (R): CA 61.900 61.900 60.070 1.830 RESID 30 (R): CB 30.500 30.500 30.248 0.252 RESID 30 (R): H 7.460 7.460 8.180 -0.720 RESID 31 (V): N 117.600 117.600 119.325 -1.725 RESID 31 (V): HA 3.820 3.820 3.946 -0.126 RESID 31 (V): CA 68.700 68.700 67.887 0.813 RESID 31 (V): CB 28.800 28.800 28.704 0.096 RESID 31 (V): H 9.080 9.080 8.247 0.833 RESID 32 (P): C 177.000 177.000 179.020 -2.020 RESID 32 (P): CA 65.200 65.200 65.776 -0.576 RESID 32 (P): CB 30.800 30.800 31.270 -0.470 RESID 33 (L): N 115.200 115.200 121.099 -5.899 RESID 33 (L): HA 4.120 4.120 4.137 -0.017 RESID 33 (L): C 178.600 178.600 178.484 0.116 RESID 33 (L): CA 58.400 58.400 57.988 0.412 RESID 33 (L): CB 41.500 41.500 41.325 0.175 RESID 33 (L): H 8.010 8.010 8.121 -0.111 RESID 34 (L): N 120.400 120.400 119.336 1.064 RESID 34 (L): HA 3.930 3.930 4.051 -0.121 RESID 34 (L): CA 58.100 58.100 57.707 0.393 RESID 34 (L): CB 40.900 40.900 40.331 0.569 RESID 34 (L): H 8.220 8.220 8.321 -0.101 RESID 35 (A): N 123.100 123.100 122.494 0.606 RESID 35 (A): HA 4.040 4.040 4.158 -0.118 RESID 35 (A): C 179.500 179.500 179.807 -0.307 RESID 35 (A): CA 55.500 55.500 54.901 0.599 RESID 35 (A): CB 17.900 17.900 18.476 -0.576 RESID 35 (A): H 8.560 8.560 8.049 0.511 RESID 36 (L): N 117.600 117.600 119.214 -1.614 RESID 36 (L): HA 4.120 4.120 4.228 -0.108 RESID 36 (L): C 180.100 180.100 178.705 1.395 RESID 36 (L): CA 58.200 58.200 57.593 0.607 RESID 36 (L): CB 42.800 42.800 41.736 1.064 RESID 36 (L): H 7.850 7.850 7.906 -0.056 RESID 37 (L): N 116.700 116.700 118.452 -1.752 RESID 37 (L): HA 4.100 4.100 4.000 0.100 RESID 37 (L): C 180.100 180.100 179.173 0.927 RESID 37 (L): CA 58.300 58.300 58.094 0.205 RESID 37 (L): CB 42.200 42.200 42.060 0.140 RESID 37 (L): H 8.730 8.730 8.307 0.423 RESID 38 (T): N 110.600 110.600 108.483 2.117 RESID 38 (T): HA 4.440 4.440 4.119 0.321 RESID 38 (T): C 175.100 175.100 176.738 -1.638 RESID 38 (T): CA 64.200 64.200 64.450 -0.250 RESID 38 (T): CB 70.000 70.000 68.412 1.588 RESID 38 (T): H 8.660 8.660 8.553 0.107 RESID 39 (R): N 118.000 118.000 121.946 -3.946 RESID 39 (R): HA 4.280 4.280 4.151 0.129 RESID 39 (R): C 177.300 177.300 177.573 -0.273 RESID 39 (R): CA 58.300 58.300 58.055 0.245 RESID 39 (R): CB 30.200 30.200 30.040 0.160 RESID 39 (R): H 7.180 7.180 7.595 -0.415 RESID 40 (R): N 114.400 114.400 119.329 -4.929 RESID 40 (R): C 174.800 174.800 174.071 0.729 RESID 40 (R): CA 55.300 55.300 55.476 -0.176 RESID 40 (R): CB 34.600 34.600 30.151 4.449 RESID 40 (R): H 7.520 7.520 7.941 -0.421 RESID 41 (L): N 119.400 119.400 121.320 -1.920 RESID 41 (L): C 177.100 177.100 175.470 1.630 RESID 41 (L): CA 53.700 53.700 54.939 -1.239 RESID 41 (L): CB 44.400 44.400 46.301 -1.901 RESID 41 (L): H 8.380 8.380 8.162 0.218 RESID 42 (T): N 112.000 112.000 116.139 -4.139 RESID 42 (T): HA 4.440 4.440 4.513 -0.073 RESID 42 (T): C 175.800 175.800 175.223 0.577 RESID 42 (T): CA 60.500 60.500 59.702 0.798 RESID 42 (T): CB 70.800 70.800 71.051 -0.251 RESID 42 (T): H 9.330 9.330 8.678 0.652 RESID 43 (N): N 119.900 119.900 120.786 -0.886 RESID 43 (N): HA 4.250 4.250 4.334 -0.084 RESID 43 (N): C 177.900 177.900 176.805 1.095 RESID 43 (N): CA 56.700 56.700 56.991 -0.291 RESID 43 (N): CB 37.200 37.200 38.463 -1.263 RESID 43 (N): H 9.140 9.140 8.949 0.191 RESID 44 (D): N 118.000 118.000 120.513 -2.513 RESID 44 (D): HA 4.400 4.400 4.366 0.034 RESID 44 (D): C 179.600 179.600 178.510 1.090 RESID 44 (D): CB 40.300 40.300 40.908 -0.608 RESID 44 (D): H 8.360 8.360 8.634 -0.274 RESID 45 (E): N 122.600 122.600 120.001 2.599 RESID 45 (E): HA 3.970 3.970 4.020 -0.050 RESID 45 (E): CA 59.400 59.400 59.362 0.038 RESID 45 (E): CB 30.300 30.300 29.853 0.447 RESID 45 (E): H 7.850 7.850 7.700 0.150 RESID 46 (I): N 118.900 118.900 120.672 -1.772 RESID 46 (I): HA 3.430 3.430 3.764 -0.334 RESID 46 (I): CA 66.000 66.000 64.285 1.715 RESID 46 (I): CB 37.700 37.700 37.782 -0.082 RESID 46 (I): H 8.290 8.290 8.261 0.029 RESID 47 (K): N 118.900 118.900 119.431 -0.531 RESID 47 (K): HA 3.870 3.870 3.956 -0.086 RESID 47 (K): C 178.400 178.400 178.907 -0.507 RESID 47 (K): CA 60.300 60.300 59.811 0.489 RESID 47 (K): CB 32.600 32.600 32.231 0.369 RESID 47 (K): H 8.290 8.290 8.201 0.089 RESID 48 (A): N 121.100 121.100 123.094 -1.994 RESID 48 (A): HA 4.170 4.170 3.986 0.184 RESID 48 (A): CA 55.100 55.100 55.273 -0.173 RESID 48 (A): CB 18.000 18.000 18.187 -0.187 RESID 48 (A): H 7.710 7.710 8.214 -0.504 RESID 49 (I): N 119.900 119.900 117.571 2.329 RESID 49 (I): HA 3.650 3.650 3.759 -0.109 RESID 49 (I): C 177.300 177.300 177.991 -0.691 RESID 49 (I): CA 65.000 65.000 63.415 1.585 RESID 49 (I): CB 38.100 38.100 36.463 1.637 RESID 49 (I): H 8.130 8.130 8.223 -0.094 RESID 50 (A): N 122.000 122.000 122.618 -0.618 RESID 50 (A): HA 3.860 3.860 4.034 -0.174 RESID 50 (A): C 179.800 179.800 179.774 0.026 RESID 50 (A): CA 55.700 55.700 55.387 0.313 RESID 50 (A): CB 17.900 17.900 18.222 -0.322 RESID 50 (A): H 8.730 8.730 7.868 0.862 RESID 51 (E): N 116.900 116.900 118.266 -1.366 RESID 51 (E): HA 4.020 4.020 3.963 0.057 RESID 51 (E): CA 59.400 59.400 59.346 0.054 RESID 51 (E): CB 29.500 29.500 29.258 0.242 RESID 51 (E): H 8.220 8.220 8.563 -0.343 RESID 52 (D): N 120.300 120.300 119.327 0.973 RESID 52 (D): HA 4.390 4.390 4.462 -0.072 RESID 52 (D): C 178.900 178.900 178.228 0.672 RESID 52 (D): CA 57.500 57.500 56.854 0.646 RESID 52 (D): CB 42.500 42.500 40.952 1.548 RESID 52 (D): H 7.700 7.700 7.977 -0.277 RESID 53 (L): N 118.300 118.300 118.855 -0.555 RESID 53 (L): HA 3.730 3.730 4.126 -0.396 RESID 53 (L): C 179.000 179.000 179.196 -0.196 RESID 53 (L): CA 57.500 57.500 57.403 0.097 RESID 53 (L): CB 41.100 41.100 42.375 -1.275 RESID 53 (L): H 8.290 8.290 7.517 0.773 RESID 54 (E): N 118.700 118.700 118.015 0.685 RESID 54 (E): HA 4.220 4.220 3.973 0.247 RESID 54 (E): C 178.200 178.200 177.106 1.094 RESID 54 (E): CA 58.700 58.700 57.853 0.847 RESID 54 (E): CB 29.900 29.900 28.707 1.193 RESID 54 (E): H 8.070 8.070 8.539 -0.469 RESID 55 (K): N 117.700 117.700 118.634 -0.934 RESID 55 (K): HA 4.150 4.150 4.010 0.140 RESID 55 (K): CA 58.300 58.300 58.434 -0.134 RESID 55 (K): CB 32.700 32.700 32.486 0.214 RESID 55 (K): H 7.750 7.750 7.734 0.016 RESID 56 (R): N 117.100 117.100 117.338 -0.238 RESID 56 (R): HA 4.270 4.270 4.210 0.060 RESID 56 (R): CA 56.800 56.800 57.786 -0.986 RESID 56 (R): CB 31.000 31.000 31.252 -0.251 RESID 56 (R): H 8.270 8.270 7.702 0.569 RESID 57 (A): HA 4.360 4.360 4.391 -0.031 RESID 57 (A): CA 52.100 52.100 51.809 0.291 RESID 57 (A): CB 19.200 19.200 20.932 -1.732 RESID 58 (H): HA 4.510 4.510 4.878 -0.368 RESID 58 (H): CA 56.200 56.200 55.873 0.327 RESID 58 (H): CB 27.300 27.300 30.349 -3.049 RESID 59 (F): N 120.400 120.400 122.268 -1.868 RESID 59 (F): C 175.500 175.500 174.931 0.569 RESID 59 (F): CA 57.200 57.200 57.997 -0.797 RESID 59 (F): CB 39.300 39.300 39.919 -0.619 RESID 59 (F): H 7.710 7.710 8.516 -0.806 RESID 60 (D): N 120.800 120.800 118.218 2.582 RESID 60 (D): HA 4.490 4.490 4.809 -0.319 RESID 60 (D): CA 54.300 54.300 53.139 1.161 RESID 60 (D): CB 41.100 41.100 43.482 -2.382 RESID 60 (D): H 8.180 8.180 8.307 -0.127 RESID 61 (H): N 118.300 118.300 116.382 1.918 RESID 61 (H): HA 4.390 4.390 4.837 -0.447 RESID 61 (H): CA 56.700 56.700 55.616 1.084 RESID 61 (H): CB 28.800 28.800 31.433 -2.632 RESID 61 (H): H 8.550 8.550 8.382 0.168 RESID 62 (I): HA 4.010 4.010 4.340 -0.330 RESID 62 (I): C 173.800 173.800 175.496 -1.696 RESID 62 (I): CA 66.500 66.500 60.903 5.597 RESID 62 (I): CB 40.100 40.100 38.357 1.743 RESID 63 (D): N 125.100 125.100 123.127 1.973 RESID 63 (D): HA 4.600 4.600 4.418 0.182 RESID 63 (D): CA 52.800 52.800 55.459 -2.659 RESID 63 (D): CB 40.500 40.500 42.443 -1.943 RESID 63 (D): H 8.360 8.360 7.973 0.387 RESID 64 (I): HA 3.670 3.670 3.899 -0.229 RESID 64 (I): C 177.000 177.000 176.654 0.346 RESID 64 (I): CA 62.100 62.100 63.292 -1.192 RESID 64 (I): CB 36.600 36.600 38.408 -1.808 RESID 65 (G): N 107.600 107.600 107.972 -0.372 RESID 65 (G): C 177.000 177.000 176.051 0.949 RESID 65 (G): CA 47.300 47.300 47.194 0.106 RESID 65 (G): H 8.440 8.440 7.867 0.573 RESID 66 (V): N 121.800 121.800 121.959 -0.159 RESID 66 (V): HA 3.760 3.760 3.743 0.017 RESID 66 (V): C 178.500 178.500 177.749 0.751 RESID 66 (V): CA 65.600 65.600 65.762 -0.162 RESID 66 (V): CB 32.000 32.000 31.473 0.527 RESID 66 (V): H 7.550 7.550 8.250 -0.700 RESID 67 (L): N 120.900 120.900 119.128 1.772 RESID 67 (L): HA 4.070 4.070 4.022 0.048 RESID 67 (L): C 179.000 179.000 179.113 -0.113 RESID 67 (L): CA 57.600 57.600 57.455 0.145 RESID 67 (L): CB 42.300 42.300 40.584 1.716 RESID 67 (L): H 7.650 7.650 7.395 0.255 RESID 68 (I): N 118.900 118.900 118.182 0.718 RESID 68 (I): HA 3.710 3.710 3.771 -0.061 RESID 68 (I): C 179.500 179.500 178.234 1.266 RESID 68 (I): CA 65.200 65.200 64.877 0.323 RESID 68 (I): CB 37.500 37.500 37.417 0.083 RESID 68 (I): H 8.580 8.580 7.597 0.983 RESID 69 (T): N 118.100 118.100 114.305 3.795 RESID 69 (T): HA 3.940 3.940 4.024 -0.084 RESID 69 (T): C 176.200 176.200 176.440 -0.240 RESID 69 (T): CA 66.600 66.600 66.231 0.369 RESID 69 (T): CB 68.500 68.500 68.241 0.259 RESID 69 (T): H 7.840 7.840 7.622 0.218 RESID 70 (Q): N 121.600 121.600 120.287 1.313 RESID 70 (Q): HA 4.110 4.110 4.181 -0.071 RESID 70 (Q): C 178.100 178.100 178.151 -0.051 RESID 70 (Q): CA 59.100 59.100 58.470 0.630 RESID 70 (Q): CB 28.300 28.300 28.718 -0.418 RESID 70 (Q): H 8.100 8.100 7.567 0.533 RESID 71 (M): N 118.700 118.700 118.258 0.442 RESID 71 (M): HA 4.010 4.010 4.422 -0.412 RESID 71 (M): C 176.300 176.300 178.183 -1.883 RESID 71 (M): CA 58.100 58.100 58.991 -0.891 RESID 71 (M): CB 33.600 33.600 32.840 0.760 RESID 71 (M): H 8.350 8.350 8.249 0.101 RESID 72 (T): N 111.600 111.600 111.360 0.240 RESID 72 (T): HA 3.940 3.940 4.123 -0.183 RESID 72 (T): C 175.800 175.800 175.617 0.183 RESID 72 (T): CA 65.300 65.300 64.965 0.335 RESID 72 (T): CB 69.100 69.100 69.324 -0.224 RESID 72 (T): H 7.840 7.840 7.776 0.064 RESID 73 (D): N 121.100 121.100 120.112 0.988 RESID 73 (D): HA 4.530 4.530 4.656 -0.126 RESID 73 (D): C 176.600 176.600 175.736 0.864 RESID 73 (D): CA 56.200 56.200 55.264 0.936 RESID 73 (D): CB 41.400 41.400 42.491 -1.091 RESID 73 (D): H 7.840 7.840 7.643 0.197 RESID 74 (E): N 121.100 121.100 118.970 2.130 RESID 74 (E): HA 4.340 4.340 4.551 -0.211 RESID 74 (E): C 173.800 173.800 175.192 -1.392 RESID 74 (E): CA 55.500 55.500 55.593 -0.092 RESID 74 (E): CB 30.600 30.600 31.583 -0.983 RESID 74 (E): H 7.980 7.980 8.422 -0.442 RESID 75 (M): N 125.800 125.800 126.716 -0.916 RESID 75 (M): HA 4.710 4.710 4.657 0.053 RESID 75 (M): CA 53.800 53.800 54.719 -0.919 RESID 75 (M): CB 31.700 31.700 31.912 -0.212 RESID 75 (M): H 8.380 8.380 8.676 -0.296 RESID 76 (P): HA 4.510 4.510 4.418 0.092 RESID 76 (P): C 175.700 175.700 176.493 -0.793 RESID 76 (P): CA 62.000 62.000 63.547 -1.547 RESID 76 (P): CB 31.800 31.800 32.184 -0.384 RESID 77 (R): N 119.700 119.700 119.485 0.215 RESID 77 (R): HA 4.270 4.270 4.539 -0.269 RESID 77 (R): CA 55.800 55.800 55.382 0.418 RESID 77 (R): CB 30.700 30.700 31.842 -1.142 RESID 77 (R): H 8.940 8.940 7.960 0.980 RESID 78 (E): N 124.700 124.700 125.664 -0.964 RESID 78 (E): HA 3.960 3.960 4.012 -0.052 RESID 78 (E): C 179.000 179.000 178.153 0.847 RESID 78 (E): CA 59.800 59.800 59.664 0.136 RESID 78 (E): CB 29.000 29.000 29.656 -0.656 RESID 78 (E): H 9.170 9.170 8.968 0.202 RESID 79 (E): N 116.800 116.800 120.316 -3.516 RESID 79 (E): HA 4.120 4.120 4.104 0.016 RESID 79 (E): C 179.100 179.100 178.380 0.720 RESID 79 (E): CA 59.700 59.700 59.845 -0.145 RESID 79 (E): CB 29.000 29.000 29.350 -0.350 RESID 79 (E): H 9.660 9.660 8.680 0.980 RESID 80 (D): N 120.000 120.000 118.760 1.240 RESID 80 (D): HA 4.690 4.690 4.443 0.247 RESID 80 (D): C 177.300 177.300 178.666 -1.366 RESID 80 (D): CA 57.400 57.400 58.056 -0.656 RESID 80 (D): CB 41.600 41.600 40.398 1.202 RESID 80 (D): H 7.310 7.310 8.442 -1.132 RESID 81 (I): N 120.100 120.100 120.416 -0.316 RESID 81 (I): HA 3.490 3.490 3.700 -0.210 RESID 81 (I): CA 66.300 66.300 65.826 0.474 RESID 81 (I): CB 38.300 38.300 37.988 0.312 RESID 81 (I): H 7.610 7.610 8.254 -0.644 RESID 82 (E): N 118.100 118.100 120.437 -2.337 RESID 82 (E): HA 4.280 4.280 4.043 0.237 RESID 82 (E): C 177.800 177.800 178.611 -0.811 RESID 82 (E): CA 58.000 58.000 59.740 -1.740 RESID 82 (E): CB 28.800 28.800 29.353 -0.553 RESID 82 (E): H 8.550 8.550 8.259 0.291 RESID 83 (R): N 119.900 119.900 119.438 0.462 RESID 83 (R): HA 4.030 4.030 4.102 -0.072 RESID 83 (R): C 179.400 179.400 178.953 0.447 RESID 83 (R): CA 59.900 59.900 59.058 0.842 RESID 83 (R): CB 29.600 29.600 30.149 -0.549 RESID 83 (R): H 7.590 7.590 8.274 -0.684 RESID 84 (V): N 120.400 120.400 119.307 1.093 RESID 84 (V): HA 3.750 3.750 3.898 -0.148 RESID 84 (V): C 177.400 177.400 177.849 -0.449 RESID 84 (V): CA 66.900 66.900 66.058 0.842 RESID 84 (V): CB 31.900 31.900 31.995 -0.095 RESID 84 (V): H 7.550 7.550 8.480 -0.930 RESID 85 (R): N 121.600 121.600 119.533 2.067 RESID 85 (R): HA 4.010 4.010 4.279 -0.269 RESID 85 (R): C 178.100 178.100 178.734 -0.634 RESID 85 (R): CA 60.900 60.900 59.821 1.079 RESID 85 (R): CB 30.200 30.200 29.901 0.299 RESID 85 (R): H 9.090 9.090 8.463 0.627 RESID 86 (R): N 115.600 115.600 118.268 -2.668 RESID 86 (R): HA 3.880 3.880 4.162 -0.282 RESID 86 (R): C 179.000 179.000 178.749 0.251 RESID 86 (R): CA 59.400 59.400 58.993 0.407 RESID 86 (R): CB 30.400 30.400 29.595 0.805 RESID 86 (R): H 8.660 8.660 8.525 0.135 RESID 87 (H): N 118.000 118.000 119.959 -1.959 RESID 87 (H): HA 4.360 4.360 4.363 -0.003 RESID 87 (H): C 178.400 178.400 177.441 0.959 RESID 87 (H): CA 59.600 59.600 59.404 0.196 RESID 87 (H): CB 30.700 30.700 30.013 0.687 RESID 87 (H): H 7.640 7.640 7.712 -0.072 RESID 88 (L): N 119.600 119.600 119.314 0.286 RESID 88 (L): HA 3.580 3.580 4.045 -0.465 RESID 88 (L): C 180.000 180.000 178.925 1.075 RESID 88 (L): CA 57.200 57.200 57.005 0.195 RESID 88 (L): CB 42.600 42.600 41.051 1.549 RESID 88 (L): H 8.650 8.650 8.591 0.059 RESID 89 (A): N 118.500 118.500 122.650 -4.150 RESID 89 (A): HA 5.360 5.360 4.764 0.596 RESID 89 (A): C 180.400 180.400 179.981 0.419 RESID 89 (A): CA 53.600 53.600 54.781 -1.181 RESID 89 (A): CB 18.100 18.100 18.453 -0.353 RESID 89 (A): H 8.870 8.870 8.373 0.497 RESID 90 (L): N 119.400 119.400 117.560 1.840 RESID 90 (L): HA 4.210 4.210 3.937 0.273 RESID 90 (L): C 179.100 179.100 179.158 -0.058 RESID 90 (L): CA 57.500 57.500 57.148 0.352 RESID 90 (L): CB 41.700 41.700 41.627 0.074 RESID 90 (L): H 7.390 7.390 7.499 -0.109 RESID 91 (Q): N 114.500 114.500 116.122 -1.622 RESID 91 (Q): HA 4.700 4.700 4.280 0.420 RESID 91 (Q): C 175.800 175.800 176.544 -0.744 RESID 91 (Q): CA 54.500 54.500 57.031 -2.530 RESID 91 (Q): CB 28.100 28.100 29.872 -1.772 RESID 91 (Q): H 7.810 7.810 7.697 0.113 RESID 92 (G): N 107.900 107.900 104.437 3.463 RESID 92 (G): C 172.100 172.100 171.649 0.451 RESID 92 (G): CA 44.000 44.000 45.022 -1.022 RESID 92 (G): H 7.710 7.710 8.201 -0.491 RESID 93 (W): N 114.200 114.200 122.374 -8.174 RESID 93 (W): CA 56.000 56.000 54.627 1.373 RESID 93 (W): CB 29.200 29.200 31.335 -2.135 RESID 93 (W): H 8.450 8.450 8.318 0.132 RESID 94 (P): HA 4.460 4.460 4.240 0.220 RESID 94 (P): CA 62.800 62.800 63.558 -0.758 RESID 94 (P): CB 31.600 31.600 31.305 0.295 RESID 95 (L): HA 3.500 3.500 4.243 -0.743 RESID 95 (L): C 175.000 175.000 178.047 -3.047 RESID 95 (L): CA 56.100 56.100 56.011 0.089 RESID 95 (L): CB 42.100 42.100 40.565 1.535 RESID 96 (D): N 114.000 114.000 119.834 -5.834 RESID 96 (D): HA 4.950 4.950 4.663 0.287 RESID 96 (D): C 175.800 175.800 175.967 -0.167 RESID 96 (D): CA 54.000 54.000 56.618 -2.618 RESID 96 (D): CB 41.900 41.900 41.979 -0.079 RESID 96 (D): H 7.230 7.230 7.697 -0.467 RESID 97 (D): N 123.200 123.200 118.946 4.254 RESID 97 (D): HA 4.610 4.610 5.016 -0.406 RESID 97 (D): CA 53.500 53.500 51.099 2.401 RESID 97 (D): CB 38.700 38.700 41.543 -2.843 RESID 97 (D): H 7.420 7.420 7.707 -0.287 RESID 98 (P): HA 4.290 4.290 4.674 -0.384 RESID 98 (P): C 177.500 177.500 176.585 0.915 RESID 98 (P): CA 62.700 62.700 62.258 0.442 RESID 98 (P): CB 31.900 31.900 33.207 -1.307 RESID 99 (R): N 121.300 121.300 121.669 -0.369 RESID 99 (R): HA 3.710 3.710 4.219 -0.509 RESID 99 (R): C 176.500 176.500 176.215 0.285 RESID 99 (R): CA 56.100 56.100 57.731 -1.631 RESID 99 (R): CB 30.500 30.500 30.749 -0.249 RESID 99 (R): H 8.390 8.390 8.386 0.004 RESID 100 (D): N 119.600 119.600 114.626 4.974 RESID 100 (D): HA 4.500 4.500 4.672 -0.172 RESID 100 (D): C 177.000 177.000 174.991 2.009 RESID 100 (D): CA 54.700 54.700 53.428 1.272 RESID 100 (D): CB 40.900 40.900 43.518 -2.618 RESID 100 (D): H 8.260 8.260 7.581 0.679 RESID 101 (G): N 109.300 109.300 107.155 2.145 RESID 101 (G): CA 45.400 45.400 44.751 0.649 RESID 101 (G): H 8.450 8.450 8.178 0.272 RESID 102 (E): N 119.800 119.800 119.886 -0.086 RESID 102 (E): HA 4.310 4.310 4.048 0.262 RESID 102 (E): CA 56.000 56.000 56.924 -0.924 RESID 102 (E): CB 30.500 30.500 30.058 0.442 RESID 102 (E): H 8.140 8.140 8.174 -0.034 RESID 103 (E): N 123.000 123.000 125.503 -2.503 RESID 103 (E): HA 4.560 4.560 4.503 0.057 RESID 103 (E): CA 54.300 54.300 54.169 0.131 RESID 103 (E): CB 29.600 29.600 30.156 -0.556 RESID 103 (E): H 8.580 8.580 8.594 -0.014 RESID 104 (P): HA 4.480 4.480 4.509 -0.029 RESID 104 (P): C 176.800 176.800 175.837 0.963 RESID 104 (P): CA 63.400 63.400 63.854 -0.454 RESID 104 (P): CB 32.100 32.100 31.377 0.723 RESID 105 (D): N 120.400 120.400 116.805 3.595 RESID 105 (D): HA 4.580 4.580 4.767 -0.187 RESID 105 (D): C 177.100 177.100 175.346 1.754 RESID 105 (D): CA 54.300 54.300 53.818 0.482 RESID 105 (D): CB 41.400 41.400 41.500 -0.100 RESID 105 (D): H 8.500 8.500 7.736 0.764 RESID 106 (G): N 109.300 109.300 108.061 1.239 RESID 106 (G): C 174.600 174.600 172.772 1.828 RESID 106 (G): CA 45.400 45.400 45.560 -0.160 RESID 106 (G): H 8.360 8.360 7.450 0.910 RESID 107 (E): N 120.400 120.400 119.975 0.425 RESID 107 (E): HA 4.340 4.340 4.750 -0.410 RESID 107 (E): C 177.100 177.100 174.903 2.197 RESID 107 (E): CA 56.500 56.500 55.998 0.502 RESID 107 (E): CB 30.200 30.200 29.633 0.567 RESID 107 (E): H 8.410 8.410 8.483 -0.073 RESID 108 (S): N 116.600 116.600 118.475 -1.875 RESID 108 (S): HA 4.450 4.450 4.660 -0.210 RESID 108 (S): C 175.300 175.300 173.258 2.042 RESID 108 (S): CA 58.700 58.700 58.368 0.332 RESID 108 (S): CB 63.800 63.800 65.743 -1.943 RESID 108 (S): H 8.460 8.460 9.060 -0.600 RESID 109 (G): N 110.800 110.800 109.315 1.485 RESID 109 (G): C 174.500 174.500 173.722 0.778 RESID 109 (G): CA 45.300 45.300 45.034 0.266 RESID 109 (G): H 8.500 8.500 8.202 0.298 RESID 110 (G): N 108.800 108.800 112.115 -3.315 RESID 110 (G): CA 44.400 44.400 45.120 -0.720 RESID 110 (G): H 8.140 8.140 7.721 0.419 RESID 111 (P): HA 4.610 4.610 4.456 0.154 RESID 111 (P): C 176.000 176.000 176.671 -0.671 RESID 111 (P): CA 62.600 62.600 62.951 -0.351 RESID 111 (P): CB 34.600 34.600 32.066 2.534 N HA C CA CB H RESID 3 (G): -1.401 ----- -0.230 0.760 ----- 0.243 RESID 4 (S): -5.604 -0.102 -0.526 0.654 -0.926 0.409 RESID 5 (M): -0.801 0.126 ----- -1.230 0.126 -0.432 RESID 6 (V): 4.152 0.012 0.451 1.519 0.193 0.695 RESID 7 (N): 2.692 0.041 -1.506 -0.834 -0.506 -0.619 RESID 8 (A): 1.312 ----- 0.515 -0.148 -0.442 0.320 RESID 9 (F): 1.373 0.225 0.186 -0.296 0.256 0.364 RESID 10 (L): -2.065 -0.343 0.778 -0.385 0.064 0.417 RESID 11 (A): -0.481 0.096 1.590 -0.409 -0.074 -0.301 RESID 12 (K): 1.699 -0.044 0.754 0.040 -0.888 0.051 RESID 13 (I): -0.277 -0.046 0.126 -0.872 -1.315 -0.314 RESID 14 (A): 0.652 -0.118 -0.564 0.522 -0.055 0.219 RESID 15 (A): -2.901 0.024 1.438 0.220 -0.733 -0.040 RESID 16 (W): 1.865 0.345 0.268 -1.527 -0.912 -0.240 RESID 17 (L): 1.094 0.499 0.233 0.031 0.396 0.090 RESID 18 (N): -0.451 -0.279 0.303 0.099 0.248 -0.046 RESID 19 (A): -1.357 -0.134 1.188 0.037 -0.915 -0.059 RESID 20 (G): -2.026 ----- 0.150 0.522 ----- 0.380 RESID 21 (Y): 1.955 0.232 ----- 1.365 -0.864 -0.031 RESID 22 (P): ----- 0.073 1.645 0.711 -0.107 ----- RESID 23 (E): -1.916 0.191 -0.006 -1.259 -0.330 0.392 RESID 24 (G): 0.255 ----- 0.508 -1.664 ----- -0.720 RESID 25 (V): 1.179 -0.312 ----- 1.205 -0.084 0.096 RESID 26 (P): ----- -0.160 -0.282 0.514 0.086 ----- RESID 27 (G): -0.179 ----- ----- 1.566 ----- 0.103 RESID 28 (P): ----- -0.061 -1.297 -0.226 0.635 ----- RESID 29 (D): -4.556 -0.300 -0.880 -2.444 -1.018 -0.166 RESID 30 (R): -2.000 -0.244 -1.800 1.830 0.252 -0.720 RESID 31 (V): -1.725 -0.126 ----- 0.813 0.096 0.833 RESID 32 (P): ----- ----- -2.020 -0.576 -0.470 ----- RESID 33 (L): -5.899 -0.017 0.116 0.412 0.175 -0.111 RESID 34 (L): 1.064 -0.121 ----- 0.393 0.569 -0.101 RESID 35 (A): 0.606 -0.118 -0.307 0.599 -0.576 0.511 RESID 36 (L): -1.614 -0.108 1.395 0.607 1.064 -0.056 RESID 37 (L): -1.752 0.100 0.927 0.205 0.140 0.423 RESID 38 (T): 2.117 0.321 -1.638 -0.250 1.588 0.107 RESID 39 (R): -3.946 0.129 -0.273 0.245 0.160 -0.415 RESID 40 (R): -4.929 ----- 0.729 -0.176 4.449 -0.421 RESID 41 (L): -1.920 ----- 1.630 -1.239 -1.901 0.218 RESID 42 (T): -4.139 -0.073 0.577 0.798 -0.251 0.652 RESID 43 (N): -0.886 -0.084 1.095 -0.291 -1.263 0.191 RESID 44 (D): -2.513 0.034 1.090 ----- -0.608 -0.274 RESID 45 (E): 2.599 -0.050 ----- 0.038 0.447 0.150 RESID 46 (I): -1.772 -0.334 ----- 1.715 -0.082 0.029 RESID 47 (K): -0.531 -0.086 -0.507 0.489 0.369 0.089 RESID 48 (A): -1.994 0.184 ----- -0.173 -0.187 -0.504 RESID 49 (I): 2.329 -0.109 -0.691 1.585 1.637 -0.094 RESID 50 (A): -0.618 -0.174 0.026 0.313 -0.322 0.862 RESID 51 (E): -1.366 0.057 ----- 0.054 0.242 -0.343 RESID 52 (D): 0.973 -0.072 0.672 0.646 1.548 -0.277 RESID 53 (L): -0.555 -0.396 -0.196 0.097 -1.275 0.773 RESID 54 (E): 0.685 0.247 1.094 0.847 1.193 -0.469 RESID 55 (K): -0.934 0.140 ----- -0.134 0.214 0.016 RESID 56 (R): -0.238 0.060 ----- -0.986 -0.251 0.569 RESID 57 (A): ----- -0.031 ----- 0.291 -1.732 ----- RESID 58 (H): ----- -0.368 ----- 0.327 -3.049 ----- RESID 59 (F): -1.868 ----- 0.569 -0.797 -0.619 -0.806 RESID 60 (D): 2.582 -0.319 ----- 1.161 -2.382 -0.127 RESID 61 (H): 1.918 -0.447 ----- 1.084 -2.632 0.168 RESID 62 (I): ----- -0.330 -1.696 5.597 1.743 ----- RESID 63 (D): 1.973 0.182 ----- -2.659 -1.943 0.387 RESID 64 (I): ----- -0.229 0.346 -1.192 -1.808 ----- RESID 65 (G): -0.372 ----- 0.949 0.106 ----- 0.573 RESID 66 (V): -0.159 0.017 0.751 -0.162 0.527 -0.700 RESID 67 (L): 1.772 0.048 -0.113 0.145 1.716 0.255 RESID 68 (I): 0.718 -0.061 1.266 0.323 0.083 0.983 RESID 69 (T): 3.795 -0.084 -0.240 0.369 0.259 0.218 RESID 70 (Q): 1.313 -0.071 -0.051 0.630 -0.418 0.533 RESID 71 (M): 0.442 -0.412 -1.883 -0.891 0.760 0.101 RESID 72 (T): 0.240 -0.183 0.183 0.335 -0.224 0.064 RESID 73 (D): 0.988 -0.126 0.864 0.936 -1.091 0.197 RESID 74 (E): 2.130 -0.211 -1.392 -0.092 -0.983 -0.442 RESID 75 (M): -0.916 0.053 ----- -0.919 -0.212 -0.296 RESID 76 (P): ----- 0.092 -0.793 -1.547 -0.384 ----- RESID 77 (R): 0.215 -0.269 ----- 0.418 -1.142 0.980 RESID 78 (E): -0.964 -0.052 0.847 0.136 -0.656 0.202 RESID 79 (E): -3.516 0.016 0.720 -0.145 -0.350 0.980 RESID 80 (D): 1.240 0.247 -1.366 -0.656 1.202 -1.132 RESID 81 (I): -0.316 -0.210 ----- 0.474 0.312 -0.644 RESID 82 (E): -2.337 0.237 -0.811 -1.740 -0.553 0.291 RESID 83 (R): 0.462 -0.072 0.447 0.842 -0.549 -0.684 RESID 84 (V): 1.093 -0.148 -0.449 0.842 -0.095 -0.930 RESID 85 (R): 2.067 -0.269 -0.634 1.079 0.299 0.627 RESID 86 (R): -2.668 -0.282 0.251 0.407 0.805 0.135 RESID 87 (H): -1.959 -0.003 0.959 0.196 0.687 -0.072 RESID 88 (L): 0.286 -0.465 1.075 0.195 1.549 0.059 RESID 89 (A): -4.150 0.596 0.419 -1.181 -0.353 0.497 RESID 90 (L): 1.840 0.273 -0.058 0.352 0.074 -0.109 RESID 91 (Q): -1.622 0.420 -0.744 -2.530 -1.772 0.113 RESID 92 (G): 3.463 ----- 0.451 -1.022 ----- -0.491 RESID 93 (W): -8.174 ----- ----- 1.373 -2.135 0.132 RESID 94 (P): ----- 0.220 ----- -0.758 0.295 ----- RESID 95 (L): ----- -0.743 -3.047 0.089 1.535 ----- RESID 96 (D): -5.834 0.287 -0.167 -2.618 -0.079 -0.467 RESID 97 (D): 4.254 -0.406 ----- 2.401 -2.843 -0.287 RESID 98 (P): ----- -0.384 0.915 0.442 -1.307 ----- RESID 99 (R): -0.369 -0.509 0.285 -1.631 -0.249 0.004 RESID 100 (D): 4.974 -0.172 2.009 1.272 -2.618 0.679 RESID 101 (G): 2.145 ----- ----- 0.649 ----- 0.272 RESID 102 (E): -0.086 0.262 ----- -0.924 0.442 -0.034 RESID 103 (E): -2.503 0.057 ----- 0.131 -0.556 -0.014 RESID 104 (P): ----- -0.029 0.963 -0.454 0.723 ----- RESID 105 (D): 3.595 -0.187 1.754 0.482 -0.100 0.764 RESID 106 (G): 1.239 ----- 1.828 -0.160 ----- 0.910 RESID 107 (E): 0.425 -0.410 2.197 0.502 0.567 -0.073 RESID 108 (S): -1.875 -0.210 2.042 0.332 -1.943 -0.600 RESID 109 (G): 1.485 ----- 0.778 0.266 ----- 0.298 RESID 110 (G): -3.315 ----- ----- -0.720 ----- 0.419 RESID 111 (P): ----- 0.154 -0.671 -0.351 2.534 ----- DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 95 Average Difference: 0.327 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 112 Average Difference: 0.042 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 83 Average Difference: -0.190 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 109 Average Difference: -0.075 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 100 Average Difference: 0.193 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 95 Average Difference: -0.057 +/- 0.459 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.614 -0.183 RESID 2 (P): C 177.600 177.600 178.366 -0.766 RESID 2 (P): CA 63.300 63.300 62.199 1.101 RESID 2 (P): CB 32.300 32.300 32.673 -0.373 RESID 3 (G): N 110.000 110.000 107.290 2.710 RESID 3 (G): C 174.200 174.200 174.179 0.021 RESID 3 (G): CA 45.400 45.400 45.303 0.097 RESID 3 (G): H 8.700 8.700 8.614 0.086 RESID 4 (S): N 115.400 115.400 117.458 -2.058 RESID 4 (S): HA 4.440 4.440 5.137 -0.697 RESID 4 (S): C 174.800 174.800 174.701 0.099 RESID 4 (S): CA 58.400 58.400 56.871 1.529 RESID 4 (S): CB 63.800 63.800 64.508 -0.708 RESID 4 (S): H 8.210 8.210 7.762 0.448 RESID 5 (M): N 122.200 122.200 122.671 -0.471 RESID 5 (M): HA 4.510 4.510 4.794 -0.284 RESID 5 (M): CA 55.600 55.600 55.498 0.102 RESID 5 (M): CB 32.900 32.900 34.603 -1.703 RESID 5 (M): H 8.570 8.570 9.031 -0.461 RESID 6 (V): N 120.000 120.000 118.239 1.761 RESID 6 (V): HA 4.050 4.050 3.943 0.107 RESID 6 (V): C 175.700 175.700 175.646 0.054 RESID 6 (V): CA 62.700 62.700 62.120 0.580 RESID 6 (V): CB 32.500 32.500 32.206 0.294 RESID 6 (V): H 8.150 8.150 7.587 0.563 RESID 7 (N): N 122.000 122.000 118.834 3.166 RESID 7 (N): HA 4.660 4.660 4.577 0.083 RESID 7 (N): C 175.200 175.200 177.107 -1.907 RESID 7 (N): CA 53.200 53.200 53.635 -0.435 RESID 7 (N): CB 38.900 38.900 38.934 -0.034 RESID 7 (N): H 8.010 8.010 8.473 -0.463 RESID 8 (A): N 126.500 126.500 128.628 -2.128 RESID 8 (A): C 180.200 180.200 179.169 1.031 RESID 8 (A): CA 55.500 55.500 55.138 0.362 RESID 8 (A): CB 18.400 18.400 18.900 -0.500 RESID 8 (A): H 9.020 9.020 8.731 0.289 RESID 9 (F): N 121.300 121.300 119.576 1.724 RESID 9 (F): HA 4.290 4.290 4.078 0.212 RESID 9 (F): C 177.200 177.200 177.246 -0.046 RESID 9 (F): CA 61.300 61.300 61.854 -0.554 RESID 9 (F): CB 39.200 39.200 39.075 0.125 RESID 9 (F): H 8.570 8.570 8.009 0.561 RESID 10 (L): N 117.200 117.200 119.384 -2.184 RESID 10 (L): HA 3.700 3.700 3.875 -0.175 RESID 10 (L): C 179.700 179.700 179.039 0.661 RESID 10 (L): CA 57.600 57.600 57.649 -0.049 RESID 10 (L): CB 40.700 40.700 40.366 0.334 RESID 10 (L): H 8.150 8.150 8.033 0.117 RESID 11 (A): N 121.500 121.500 122.725 -1.225 RESID 11 (A): HA 4.020 4.020 3.968 0.052 RESID 11 (A): C 180.900 180.900 179.969 0.931 RESID 11 (A): CA 55.000 55.000 55.274 -0.274 RESID 11 (A): CB 18.000 18.000 18.440 -0.440 RESID 11 (A): H 8.460 8.460 8.761 -0.301 RESID 12 (K): N 120.700 120.700 118.754 1.946 RESID 12 (K): HA 4.050 4.050 4.044 0.006 RESID 12 (K): C 179.700 179.700 179.084 0.616 RESID 12 (K): CA 59.200 59.200 58.616 0.584 RESID 12 (K): CB 31.600 31.600 31.829 -0.229 RESID 12 (K): H 7.820 7.820 7.758 0.062 RESID 13 (I): N 120.100 120.100 119.787 0.313 RESID 13 (I): HA 3.690 3.690 3.797 -0.107 RESID 13 (I): C 178.100 178.100 178.236 -0.136 RESID 13 (I): CA 63.000 63.000 64.107 -1.107 RESID 13 (I): CB 35.400 35.400 36.469 -1.069 RESID 13 (I): H 7.640 7.640 7.928 -0.288 RESID 14 (A): N 122.700 122.700 122.206 0.494 RESID 14 (A): HA 3.860 3.860 3.958 -0.098 RESID 14 (A): C 179.000 179.000 179.515 -0.515 RESID 14 (A): CA 56.000 56.000 55.396 0.604 RESID 14 (A): CB 18.000 18.000 18.070 -0.070 RESID 14 (A): H 8.680 8.680 8.426 0.254 RESID 15 (A): N 118.700 118.700 121.457 -2.757 RESID 15 (A): HA 4.090 4.090 4.089 0.001 RESID 15 (A): C 180.400 180.400 179.259 1.141 RESID 15 (A): CA 55.000 55.000 54.794 0.206 RESID 15 (A): CB 17.700 17.700 18.323 -0.623 RESID 15 (A): H 8.070 8.070 8.154 -0.084 RESID 16 (W): N 122.900 122.900 120.885 2.015 RESID 16 (W): HA 4.560 4.560 4.242 0.318 RESID 16 (W): C 178.400 178.400 178.009 0.391 RESID 16 (W): CA 59.600 59.600 61.031 -1.431 RESID 16 (W): CB 28.300 28.300 29.141 -0.841 RESID 16 (W): H 7.820 7.820 8.362 -0.542 RESID 17 (L): N 120.400 120.400 119.369 1.031 RESID 17 (L): HA 3.610 3.610 3.134 0.476 RESID 17 (L): C 179.000 179.000 178.759 0.241 RESID 17 (L): CA 57.900 57.900 57.578 0.322 RESID 17 (L): CB 42.000 42.000 41.404 0.596 RESID 17 (L): H 8.630 8.630 8.165 0.465 RESID 18 (N): N 116.200 116.200 116.703 -0.503 RESID 18 (N): HA 4.310 4.310 4.533 -0.223 RESID 18 (N): C 177.100 177.100 177.072 0.028 RESID 18 (N): CA 55.600 55.600 55.995 -0.395 RESID 18 (N): CB 39.200 39.200 38.708 0.492 RESID 18 (N): H 8.350 8.350 8.417 -0.067 RESID 19 (A): N 119.600 119.600 120.495 -0.895 RESID 19 (A): HA 4.090 4.090 4.240 -0.150 RESID 19 (A): C 180.100 180.100 178.735 1.365 RESID 19 (A): CA 54.200 54.200 54.343 -0.143 RESID 19 (A): CB 17.600 17.600 18.402 -0.802 RESID 19 (A): H 7.920 7.920 7.815 0.105 RESID 20 (G): N 103.500 103.500 104.829 -1.329 RESID 20 (G): C 173.800 173.800 174.004 -0.204 RESID 20 (G): CA 45.800 45.800 45.215 0.585 RESID 20 (G): H 7.700 7.700 7.261 0.439 RESID 21 (Y): N 119.900 119.900 117.812 2.088 RESID 21 (Y): HA 5.170 5.170 4.901 0.269 RESID 21 (Y): CA 56.400 56.400 54.983 1.417 RESID 21 (Y): CB 37.800 37.800 38.765 -0.965 RESID 21 (Y): H 7.980 7.980 7.919 0.061 RESID 22 (P): HA 4.500 4.500 4.482 0.018 RESID 22 (P): C 178.700 178.700 176.804 1.896 RESID 22 (P): CA 65.000 65.000 63.873 1.127 RESID 22 (P): CB 32.000 32.000 32.289 -0.289 RESID 23 (E): N 116.300 116.300 115.696 0.604 RESID 23 (E): HA 4.570 4.570 4.409 0.162 RESID 23 (E): C 176.300 176.300 176.472 -0.172 RESID 23 (E): CA 54.600 54.600 55.328 -0.728 RESID 23 (E): CB 29.500 29.500 29.756 -0.256 RESID 23 (E): H 8.680 8.680 8.170 0.510 RESID 24 (G): N 108.100 108.100 108.920 -0.820 RESID 24 (G): C 173.100 173.100 172.582 0.518 RESID 24 (G): CA 42.900 42.900 44.447 -1.547 RESID 24 (G): H 7.230 7.230 7.484 -0.254 RESID 25 (V): N 121.500 121.500 120.654 0.846 RESID 25 (V): HA 3.590 3.590 3.845 -0.255 RESID 25 (V): CA 59.300 59.300 58.152 1.148 RESID 25 (V): CB 32.100 32.100 32.683 -0.583 RESID 25 (V): H 8.050 8.050 7.889 0.161 RESID 26 (P): HA 4.320 4.320 4.445 -0.125 RESID 26 (P): C 177.600 177.600 178.034 -0.434 RESID 26 (P): CA 62.900 62.900 62.654 0.246 RESID 26 (P): CB 33.100 33.100 32.815 0.285 RESID 27 (G): N 109.000 109.000 109.539 -0.539 RESID 27 (G): CA 49.100 49.100 47.686 1.414 RESID 27 (G): H 8.930 8.930 8.858 0.072 RESID 28 (P): HA 4.390 4.390 4.267 0.123 RESID 28 (P): C 175.800 175.800 177.165 -1.365 RESID 28 (P): CA 64.400 64.400 64.843 -0.443 RESID 28 (P): CB 31.900 31.900 31.498 0.402 RESID 29 (D): N 115.000 115.000 115.695 -0.695 RESID 29 (D): HA 4.490 4.490 4.725 -0.235 RESID 29 (D): C 177.000 177.000 177.894 -0.894 RESID 29 (D): CA 53.900 53.900 55.662 -1.762 RESID 29 (D): CB 40.700 40.700 41.290 -0.590 RESID 29 (D): H 7.760 7.760 7.845 -0.085 RESID 30 (R): N 119.900 119.900 121.673 -1.773 RESID 30 (R): HA 3.570 3.570 3.794 -0.224 RESID 30 (R): C 176.500 176.500 178.355 -1.855 RESID 30 (R): CA 61.900 61.900 60.047 1.853 RESID 30 (R): CB 30.500 30.500 30.239 0.261 RESID 30 (R): H 7.460 7.460 8.030 -0.570 RESID 31 (V): N 117.600 117.600 119.846 -2.246 RESID 31 (V): HA 3.820 3.820 3.824 -0.004 RESID 31 (V): CA 68.700 68.700 68.513 0.187 RESID 31 (V): CB 28.800 28.800 29.381 -0.581 RESID 31 (V): H 9.080 9.080 8.200 0.880 RESID 32 (P): C 177.000 177.000 178.690 -1.690 RESID 32 (P): CA 65.200 65.200 65.862 -0.662 RESID 32 (P): CB 30.800 30.800 31.159 -0.359 RESID 33 (L): N 115.200 115.200 120.960 -5.760 RESID 33 (L): HA 4.120 4.120 4.049 0.071 RESID 33 (L): C 178.600 178.600 178.419 0.181 RESID 33 (L): CA 58.400 58.400 58.051 0.349 RESID 33 (L): CB 41.500 41.500 41.273 0.227 RESID 33 (L): H 8.010 8.010 8.081 -0.071 RESID 34 (L): N 120.400 120.400 119.208 1.192 RESID 34 (L): HA 3.930 3.930 4.039 -0.109 RESID 34 (L): CA 58.100 58.100 57.546 0.554 RESID 34 (L): CB 40.900 40.900 40.324 0.576 RESID 34 (L): H 8.220 8.220 8.282 -0.062 RESID 35 (A): N 123.100 123.100 123.322 -0.222 RESID 35 (A): HA 4.040 4.040 4.081 -0.041 RESID 35 (A): C 179.500 179.500 179.778 -0.278 RESID 35 (A): CA 55.500 55.500 55.135 0.365 RESID 35 (A): CB 17.900 17.900 18.390 -0.490 RESID 35 (A): H 8.560 8.560 8.176 0.384 RESID 36 (L): N 117.600 117.600 119.513 -1.913 RESID 36 (L): HA 4.120 4.120 4.215 -0.095 RESID 36 (L): C 180.100 180.100 179.482 0.618 RESID 36 (L): CA 58.200 58.200 58.091 0.109 RESID 36 (L): CB 42.800 42.800 41.374 1.426 RESID 36 (L): H 7.850 7.850 8.086 -0.236 RESID 37 (L): N 116.700 116.700 120.085 -3.385 RESID 37 (L): HA 4.100 4.100 4.041 0.059 RESID 37 (L): C 180.100 180.100 179.244 0.856 RESID 37 (L): CA 58.300 58.300 58.425 -0.125 RESID 37 (L): CB 42.200 42.200 41.470 0.730 RESID 37 (L): H 8.730 8.730 8.572 0.158 RESID 38 (T): N 110.600 110.600 109.881 0.719 RESID 38 (T): HA 4.440 4.440 4.062 0.378 RESID 38 (T): C 175.100 175.100 176.798 -1.698 RESID 38 (T): CA 64.200 64.200 64.995 -0.795 RESID 38 (T): CB 70.000 70.000 68.263 1.736 RESID 38 (T): H 8.660 8.660 8.482 0.178 RESID 39 (R): N 118.000 118.000 121.852 -3.852 RESID 39 (R): HA 4.280 4.280 4.219 0.061 RESID 39 (R): C 177.300 177.300 177.407 -0.107 RESID 39 (R): CA 58.300 58.300 57.680 0.620 RESID 39 (R): CB 30.200 30.200 30.424 -0.224 RESID 39 (R): H 7.180 7.180 7.698 -0.518 RESID 40 (R): N 114.400 114.400 119.543 -5.143 RESID 40 (R): C 174.800 174.800 174.124 0.676 RESID 40 (R): CA 55.300 55.300 55.383 -0.083 RESID 40 (R): CB 34.600 34.600 30.764 3.836 RESID 40 (R): H 7.520 7.520 8.017 -0.497 RESID 41 (L): N 119.400 119.400 120.763 -1.363 RESID 41 (L): C 177.100 177.100 175.254 1.846 RESID 41 (L): CA 53.700 53.700 55.177 -1.477 RESID 41 (L): CB 44.400 44.400 46.256 -1.856 RESID 41 (L): H 8.380 8.380 8.193 0.187 RESID 42 (T): N 112.000 112.000 115.357 -3.357 RESID 42 (T): HA 4.440 4.440 4.692 -0.252 RESID 42 (T): C 175.800 175.800 175.332 0.468 RESID 42 (T): CA 60.500 60.500 60.065 0.435 RESID 42 (T): CB 70.800 70.800 70.538 0.262 RESID 42 (T): H 9.330 9.330 8.848 0.482 RESID 43 (N): N 119.900 119.900 120.318 -0.418 RESID 43 (N): HA 4.250 4.250 4.433 -0.183 RESID 43 (N): C 177.900 177.900 177.508 0.392 RESID 43 (N): CA 56.700 56.700 57.118 -0.418 RESID 43 (N): CB 37.200 37.200 38.293 -1.093 RESID 43 (N): H 9.140 9.140 8.836 0.304 RESID 44 (D): N 118.000 118.000 119.935 -1.935 RESID 44 (D): HA 4.400 4.400 4.394 0.006 RESID 44 (D): C 179.600 179.600 178.586 1.014 RESID 44 (D): CB 40.300 40.300 40.490 -0.190 RESID 44 (D): H 8.360 8.360 8.738 -0.378 RESID 45 (E): N 122.600 122.600 120.219 2.381 RESID 45 (E): HA 3.970 3.970 3.986 -0.016 RESID 45 (E): CA 59.400 59.400 59.482 -0.082 RESID 45 (E): CB 30.300 30.300 29.815 0.485 RESID 45 (E): H 7.850 7.850 7.742 0.108 RESID 46 (I): N 118.900 118.900 120.619 -1.719 RESID 46 (I): HA 3.430 3.430 3.750 -0.320 RESID 46 (I): CA 66.000 66.000 64.202 1.798 RESID 46 (I): CB 37.700 37.700 37.748 -0.048 RESID 46 (I): H 8.290 8.290 8.217 0.073 RESID 47 (K): N 118.900 118.900 119.536 -0.636 RESID 47 (K): HA 3.870 3.870 3.856 0.014 RESID 47 (K): C 178.400 178.400 179.050 -0.650 RESID 47 (K): CA 60.300 60.300 59.935 0.365 RESID 47 (K): CB 32.600 32.600 32.166 0.434 RESID 47 (K): H 8.290 8.290 8.177 0.113 RESID 48 (A): N 121.100 121.100 123.657 -2.557 RESID 48 (A): HA 4.170 4.170 4.289 -0.119 RESID 48 (A): CA 55.100 55.100 55.017 0.083 RESID 48 (A): CB 18.000 18.000 18.354 -0.353 RESID 48 (A): H 7.710 7.710 8.186 -0.476 RESID 49 (I): N 119.900 119.900 118.578 1.322 RESID 49 (I): HA 3.650 3.650 3.684 -0.034 RESID 49 (I): C 177.300 177.300 178.131 -0.831 RESID 49 (I): CA 65.000 65.000 63.263 1.737 RESID 49 (I): CB 38.100 38.100 36.378 1.722 RESID 49 (I): H 8.130 8.130 8.157 -0.027 RESID 50 (A): N 122.000 122.000 122.076 -0.076 RESID 50 (A): HA 3.860 3.860 3.935 -0.075 RESID 50 (A): C 179.800 179.800 179.748 0.052 RESID 50 (A): CA 55.700 55.700 55.408 0.292 RESID 50 (A): CB 17.900 17.900 18.070 -0.170 RESID 50 (A): H 8.730 8.730 7.637 1.093 RESID 51 (E): N 116.900 116.900 117.860 -0.960 RESID 51 (E): HA 4.020 4.020 3.994 0.026 RESID 51 (E): CA 59.400 59.400 59.052 0.348 RESID 51 (E): CB 29.500 29.500 29.565 -0.065 RESID 51 (E): H 8.220 8.220 8.294 -0.074 RESID 52 (D): N 120.300 120.300 119.199 1.101 RESID 52 (D): HA 4.390 4.390 4.487 -0.097 RESID 52 (D): C 178.900 178.900 178.537 0.363 RESID 52 (D): CA 57.500 57.500 56.879 0.621 RESID 52 (D): CB 42.500 42.500 41.218 1.282 RESID 52 (D): H 7.700 7.700 7.807 -0.107 RESID 53 (L): N 118.300 118.300 119.847 -1.547 RESID 53 (L): HA 3.730 3.730 3.989 -0.259 RESID 53 (L): C 179.000 179.000 179.014 -0.014 RESID 53 (L): CA 57.500 57.500 57.528 -0.028 RESID 53 (L): CB 41.100 41.100 41.981 -0.881 RESID 53 (L): H 8.290 8.290 8.054 0.236 RESID 54 (E): N 118.700 118.700 118.567 0.133 RESID 54 (E): HA 4.220 4.220 3.949 0.271 RESID 54 (E): C 178.200 178.200 178.020 0.180 RESID 54 (E): CA 58.700 58.700 58.603 0.097 RESID 54 (E): CB 29.900 29.900 28.575 1.325 RESID 54 (E): H 8.070 8.070 8.680 -0.610 RESID 55 (K): N 117.700 117.700 118.796 -1.096 RESID 55 (K): HA 4.150 4.150 4.015 0.135 RESID 55 (K): CA 58.300 58.300 58.044 0.256 RESID 55 (K): CB 32.700 32.700 32.273 0.427 RESID 55 (K): H 7.750 7.750 7.356 0.394 RESID 56 (R): N 117.100 117.100 117.176 -0.076 RESID 56 (R): HA 4.270 4.270 4.140 0.130 RESID 56 (R): CA 56.800 56.800 57.120 -0.320 RESID 56 (R): CB 31.000 31.000 30.627 0.373 RESID 56 (R): H 8.270 8.270 7.834 0.436 RESID 57 (A): HA 4.360 4.360 4.159 0.201 RESID 57 (A): CA 52.100 52.100 51.163 0.937 RESID 57 (A): CB 19.200 19.200 19.565 -0.365 RESID 58 (H): HA 4.510 4.510 4.688 -0.178 RESID 58 (H): CA 56.200 56.200 55.657 0.543 RESID 58 (H): CB 27.300 27.300 30.187 -2.887 RESID 59 (F): N 120.400 120.400 117.874 2.526 RESID 59 (F): C 175.500 175.500 173.882 1.618 RESID 59 (F): CA 57.200 57.200 56.627 0.573 RESID 59 (F): CB 39.300 39.300 40.488 -1.188 RESID 59 (F): H 7.710 7.710 7.203 0.507 RESID 60 (D): N 120.800 120.800 122.411 -1.611 RESID 60 (D): HA 4.490 4.490 4.555 -0.065 RESID 60 (D): CA 54.300 54.300 53.502 0.798 RESID 60 (D): CB 41.100 41.100 42.609 -1.509 RESID 60 (D): H 8.180 8.180 8.232 -0.052 RESID 61 (H): N 118.300 118.300 117.287 1.013 RESID 61 (H): HA 4.390 4.390 4.842 -0.452 RESID 61 (H): CA 56.700 56.700 55.748 0.952 RESID 61 (H): CB 28.800 28.800 31.317 -2.517 RESID 61 (H): H 8.550 8.550 8.476 0.074 RESID 62 (I): HA 4.010 4.010 4.407 -0.397 RESID 62 (I): C 173.800 173.800 175.268 -1.468 RESID 62 (I): CA 66.500 66.500 60.353 6.147 RESID 62 (I): CB 40.100 40.100 38.460 1.640 RESID 63 (D): N 125.100 125.100 122.925 2.175 RESID 63 (D): HA 4.600 4.600 4.338 0.262 RESID 63 (D): CA 52.800 52.800 55.418 -2.618 RESID 63 (D): CB 40.500 40.500 42.016 -1.516 RESID 63 (D): H 8.360 8.360 7.925 0.435 RESID 64 (I): HA 3.670 3.670 4.032 -0.362 RESID 64 (I): C 177.000 177.000 176.646 0.354 RESID 64 (I): CA 62.100 62.100 62.969 -0.869 RESID 64 (I): CB 36.600 36.600 38.434 -1.833 RESID 65 (G): N 107.600 107.600 107.972 -0.372 RESID 65 (G): C 177.000 177.000 175.814 1.186 RESID 65 (G): CA 47.300 47.300 47.055 0.245 RESID 65 (G): H 8.440 8.440 7.827 0.613 RESID 66 (V): N 121.800 121.800 122.117 -0.317 RESID 66 (V): HA 3.760 3.760 3.756 0.004 RESID 66 (V): C 178.500 178.500 177.447 1.053 RESID 66 (V): CA 65.600 65.600 64.840 0.760 RESID 66 (V): CB 32.000 32.000 32.148 -0.148 RESID 66 (V): H 7.550 7.550 8.150 -0.600 RESID 67 (L): N 120.900 120.900 118.961 1.939 RESID 67 (L): HA 4.070 4.070 3.988 0.082 RESID 67 (L): C 179.000 179.000 179.278 -0.278 RESID 67 (L): CA 57.600 57.600 57.903 -0.303 RESID 67 (L): CB 42.300 42.300 40.590 1.710 RESID 67 (L): H 7.650 7.650 7.443 0.207 RESID 68 (I): N 118.900 118.900 117.485 1.415 RESID 68 (I): HA 3.710 3.710 3.792 -0.082 RESID 68 (I): C 179.500 179.500 178.326 1.174 RESID 68 (I): CA 65.200 65.200 64.668 0.532 RESID 68 (I): CB 37.500 37.500 37.472 0.028 RESID 68 (I): H 8.580 8.580 7.591 0.989 RESID 69 (T): N 118.100 118.100 114.236 3.864 RESID 69 (T): HA 3.940 3.940 4.081 -0.141 RESID 69 (T): C 176.200 176.200 175.891 0.309 RESID 69 (T): CA 66.600 66.600 65.757 0.843 RESID 69 (T): CB 68.500 68.500 68.404 0.096 RESID 69 (T): H 7.840 7.840 7.715 0.125 RESID 70 (Q): N 121.600 121.600 119.893 1.707 RESID 70 (Q): HA 4.110 4.110 4.207 -0.097 RESID 70 (Q): C 178.100 178.100 178.054 0.046 RESID 70 (Q): CA 59.100 59.100 58.254 0.846 RESID 70 (Q): CB 28.300 28.300 28.787 -0.487 RESID 70 (Q): H 8.100 8.100 7.357 0.743 RESID 71 (M): N 118.700 118.700 117.974 0.726 RESID 71 (M): HA 4.010 4.010 4.481 -0.471 RESID 71 (M): C 176.300 176.300 178.457 -2.157 RESID 71 (M): CA 58.100 58.100 59.152 -1.052 RESID 71 (M): CB 33.600 33.600 32.749 0.851 RESID 71 (M): H 8.350 8.350 8.580 -0.230 RESID 72 (T): N 111.600 111.600 111.412 0.188 RESID 72 (T): HA 3.940 3.940 4.172 -0.232 RESID 72 (T): C 175.800 175.800 175.331 0.469 RESID 72 (T): CA 65.300 65.300 64.772 0.528 RESID 72 (T): CB 69.100 69.100 69.148 -0.048 RESID 72 (T): H 7.840 7.840 7.594 0.246 RESID 73 (D): N 121.100 121.100 119.344 1.756 RESID 73 (D): HA 4.530 4.530 4.752 -0.222 RESID 73 (D): C 176.600 176.600 175.396 1.204 RESID 73 (D): CA 56.200 56.200 54.798 1.402 RESID 73 (D): CB 41.400 41.400 42.808 -1.408 RESID 73 (D): H 7.840 7.840 7.807 0.033 RESID 74 (E): N 121.100 121.100 119.487 1.613 RESID 74 (E): HA 4.340 4.340 4.602 -0.262 RESID 74 (E): C 173.800 173.800 174.993 -1.193 RESID 74 (E): CA 55.500 55.500 55.528 -0.028 RESID 74 (E): CB 30.600 30.600 31.668 -1.068 RESID 74 (E): H 7.980 7.980 8.298 -0.318 RESID 75 (M): N 125.800 125.800 127.592 -1.792 RESID 75 (M): HA 4.710 4.710 4.680 0.030 RESID 75 (M): CA 53.800 53.800 54.282 -0.482 RESID 75 (M): CB 31.700 31.700 31.976 -0.276 RESID 75 (M): H 8.380 8.380 8.759 -0.379 RESID 76 (P): HA 4.510 4.510 4.286 0.224 RESID 76 (P): C 175.700 175.700 176.296 -0.596 RESID 76 (P): CA 62.000 62.000 63.952 -1.952 RESID 76 (P): CB 31.800 31.800 32.022 -0.222 RESID 77 (R): N 119.700 119.700 118.748 0.952 RESID 77 (R): HA 4.270 4.270 4.550 -0.280 RESID 77 (R): CA 55.800 55.800 55.270 0.529 RESID 77 (R): CB 30.700 30.700 31.814 -1.113 RESID 77 (R): H 8.940 8.940 7.891 1.049 RESID 78 (E): N 124.700 124.700 126.243 -1.543 RESID 78 (E): HA 3.960 3.960 3.988 -0.028 RESID 78 (E): C 179.000 179.000 178.177 0.823 RESID 78 (E): CA 59.800 59.800 59.845 -0.045 RESID 78 (E): CB 29.000 29.000 29.583 -0.583 RESID 78 (E): H 9.170 9.170 9.021 0.149 RESID 79 (E): N 116.800 116.800 120.144 -3.344 RESID 79 (E): HA 4.120 4.120 4.088 0.032 RESID 79 (E): C 179.100 179.100 178.458 0.642 RESID 79 (E): CA 59.700 59.700 59.777 -0.077 RESID 79 (E): CB 29.000 29.000 29.345 -0.345 RESID 79 (E): H 9.660 9.660 8.743 0.917 RESID 80 (D): N 120.000 120.000 118.293 1.707 RESID 80 (D): HA 4.690 4.690 4.478 0.212 RESID 80 (D): C 177.300 177.300 178.590 -1.290 RESID 80 (D): CA 57.400 57.400 57.698 -0.298 RESID 80 (D): CB 41.600 41.600 40.415 1.185 RESID 80 (D): H 7.310 7.310 8.262 -0.952 RESID 81 (I): N 120.100 120.100 120.805 -0.705 RESID 81 (I): HA 3.490 3.490 3.685 -0.195 RESID 81 (I): CA 66.300 66.300 65.633 0.667 RESID 81 (I): CB 38.300 38.300 37.985 0.315 RESID 81 (I): H 7.610 7.610 8.170 -0.560 RESID 82 (E): N 118.100 118.100 118.863 -0.763 RESID 82 (E): HA 4.280 4.280 4.040 0.240 RESID 82 (E): C 177.800 177.800 178.827 -1.027 RESID 82 (E): CA 58.000 58.000 59.401 -1.401 RESID 82 (E): CB 28.800 28.800 29.032 -0.232 RESID 82 (E): H 8.550 8.550 8.514 0.036 RESID 83 (R): N 119.900 119.900 120.910 -1.010 RESID 83 (R): HA 4.030 4.030 4.128 -0.098 RESID 83 (R): C 179.400 179.400 178.746 0.654 RESID 83 (R): CA 59.900 59.900 59.308 0.592 RESID 83 (R): CB 29.600 29.600 30.331 -0.731 RESID 83 (R): H 7.590 7.590 8.035 -0.445 RESID 84 (V): N 120.400 120.400 119.904 0.496 RESID 84 (V): HA 3.750 3.750 3.807 -0.057 RESID 84 (V): C 177.400 177.400 177.358 0.042 RESID 84 (V): CA 66.900 66.900 65.922 0.978 RESID 84 (V): CB 31.900 31.900 31.975 -0.075 RESID 84 (V): H 7.550 7.550 8.522 -0.972 RESID 85 (R): N 121.600 121.600 119.598 2.002 RESID 85 (R): HA 4.010 4.010 4.328 -0.318 RESID 85 (R): C 178.100 178.100 178.720 -0.620 RESID 85 (R): CA 60.900 60.900 59.860 1.040 RESID 85 (R): CB 30.200 30.200 29.960 0.240 RESID 85 (R): H 9.090 9.090 8.506 0.584 RESID 86 (R): N 115.600 115.600 119.041 -3.441 RESID 86 (R): HA 3.880 3.880 4.173 -0.293 RESID 86 (R): C 179.000 179.000 178.529 0.471 RESID 86 (R): CA 59.400 59.400 59.099 0.302 RESID 86 (R): CB 30.400 30.400 29.504 0.896 RESID 86 (R): H 8.660 8.660 8.518 0.142 RESID 87 (H): N 118.000 118.000 120.187 -2.187 RESID 87 (H): HA 4.360 4.360 4.306 0.054 RESID 87 (H): C 178.400 178.400 177.705 0.695 RESID 87 (H): CA 59.600 59.600 59.384 0.216 RESID 87 (H): CB 30.700 30.700 30.093 0.607 RESID 87 (H): H 7.640 7.640 8.076 -0.436 RESID 88 (L): N 119.600 119.600 118.843 0.757 RESID 88 (L): HA 3.580 3.580 4.227 -0.647 RESID 88 (L): C 180.000 180.000 178.933 1.067 RESID 88 (L): CA 57.200 57.200 57.168 0.032 RESID 88 (L): CB 42.600 42.600 41.190 1.411 RESID 88 (L): H 8.650 8.650 8.632 0.018 RESID 89 (A): N 118.500 118.500 122.518 -4.018 RESID 89 (A): HA 5.360 5.360 4.795 0.565 RESID 89 (A): C 180.400 180.400 180.159 0.241 RESID 89 (A): CA 53.600 53.600 54.671 -1.071 RESID 89 (A): CB 18.100 18.100 18.480 -0.380 RESID 89 (A): H 8.870 8.870 8.226 0.644 RESID 90 (L): N 119.400 119.400 117.869 1.531 RESID 90 (L): HA 4.210 4.210 4.002 0.208 RESID 90 (L): C 179.100 179.100 179.130 -0.030 RESID 90 (L): CA 57.500 57.500 57.137 0.363 RESID 90 (L): CB 41.700 41.700 41.750 -0.050 RESID 90 (L): H 7.390 7.390 7.571 -0.181 RESID 91 (Q): N 114.500 114.500 116.303 -1.803 RESID 91 (Q): HA 4.700 4.700 4.314 0.386 RESID 91 (Q): C 175.800 175.800 176.601 -0.801 RESID 91 (Q): CA 54.500 54.500 57.163 -2.663 RESID 91 (Q): CB 28.100 28.100 29.922 -1.822 RESID 91 (Q): H 7.810 7.810 7.801 0.009 RESID 92 (G): N 107.900 107.900 104.424 3.476 RESID 92 (G): C 172.100 172.100 171.591 0.509 RESID 92 (G): CA 44.000 44.000 45.065 -1.065 RESID 92 (G): H 7.710 7.710 8.280 -0.570 RESID 93 (W): N 114.200 114.200 121.851 -7.651 RESID 93 (W): CA 56.000 56.000 55.412 0.588 RESID 93 (W): CB 29.200 29.200 30.548 -1.348 RESID 93 (W): H 8.450 8.450 8.216 0.234 RESID 94 (P): HA 4.460 4.460 4.336 0.124 RESID 94 (P): CA 62.800 62.800 63.648 -0.848 RESID 94 (P): CB 31.600 31.600 31.505 0.095 RESID 95 (L): HA 3.500 3.500 4.161 -0.661 RESID 95 (L): C 175.000 175.000 177.814 -2.814 RESID 95 (L): CA 56.100 56.100 56.420 -0.321 RESID 95 (L): CB 42.100 42.100 41.155 0.945 RESID 96 (D): N 114.000 114.000 119.620 -5.620 RESID 96 (D): HA 4.950 4.950 4.656 0.294 RESID 96 (D): C 175.800 175.800 175.724 0.076 RESID 96 (D): CA 54.000 54.000 57.198 -3.198 RESID 96 (D): CB 41.900 41.900 42.068 -0.168 RESID 96 (D): H 7.230 7.230 7.982 -0.752 RESID 97 (D): N 123.200 123.200 116.664 6.536 RESID 97 (D): HA 4.610 4.610 4.992 -0.382 RESID 97 (D): CA 53.500 53.500 51.448 2.052 RESID 97 (D): CB 38.700 38.700 43.699 -4.999 RESID 97 (D): H 7.420 7.420 7.738 -0.318 RESID 98 (P): HA 4.290 4.290 3.535 0.755 RESID 98 (P): C 177.500 177.500 176.464 1.036 RESID 98 (P): CA 62.700 62.700 62.818 -0.117 RESID 98 (P): CB 31.900 31.900 31.924 -0.024 RESID 99 (R): N 121.300 121.300 119.235 2.065 RESID 99 (R): HA 3.710 3.710 4.504 -0.794 RESID 99 (R): C 176.500 176.500 175.534 0.966 RESID 99 (R): CA 56.100 56.100 55.940 0.160 RESID 99 (R): CB 30.500 30.500 31.122 -0.622 RESID 99 (R): H 8.390 8.390 8.444 -0.054 RESID 100 (D): N 119.600 119.600 118.246 1.354 RESID 100 (D): HA 4.500 4.500 4.707 -0.207 RESID 100 (D): C 177.000 177.000 176.293 0.707 RESID 100 (D): CA 54.700 54.700 52.914 1.786 RESID 100 (D): CB 40.900 40.900 41.493 -0.593 RESID 100 (D): H 8.260 8.260 7.810 0.450 RESID 101 (G): N 109.300 109.300 107.573 1.727 RESID 101 (G): CA 45.400 45.400 44.894 0.506 RESID 101 (G): H 8.450 8.450 8.370 0.080 RESID 102 (E): N 119.800 119.800 123.768 -3.968 RESID 102 (E): HA 4.310 4.310 4.479 -0.169 RESID 102 (E): CA 56.000 56.000 55.995 0.005 RESID 102 (E): CB 30.500 30.500 32.055 -1.555 RESID 102 (E): H 8.140 8.140 8.229 -0.089 RESID 103 (E): N 123.000 123.000 126.155 -3.155 RESID 103 (E): HA 4.560 4.560 4.384 0.176 RESID 103 (E): CA 54.300 54.300 55.713 -1.413 RESID 103 (E): CB 29.600 29.600 28.886 0.714 RESID 103 (E): H 8.580 8.580 8.603 -0.023 RESID 104 (P): HA 4.480 4.480 4.390 0.090 RESID 104 (P): C 176.800 176.800 176.810 -0.010 RESID 104 (P): CA 63.400 63.400 63.746 -0.346 RESID 104 (P): CB 32.100 32.100 32.387 -0.287 RESID 105 (D): N 120.400 120.400 118.219 2.181 RESID 105 (D): HA 4.580 4.580 4.724 -0.144 RESID 105 (D): C 177.100 177.100 175.815 1.285 RESID 105 (D): CA 54.300 54.300 53.645 0.655 RESID 105 (D): CB 41.400 41.400 42.369 -0.969 RESID 105 (D): H 8.500 8.500 8.099 0.401 RESID 106 (G): N 109.300 109.300 109.550 -0.250 RESID 106 (G): C 174.600 174.600 174.435 0.165 RESID 106 (G): CA 45.400 45.400 45.539 -0.139 RESID 106 (G): H 8.360 8.360 8.502 -0.142 RESID 107 (E): N 120.400 120.400 120.736 -0.336 RESID 107 (E): HA 4.340 4.340 4.457 -0.117 RESID 107 (E): C 177.100 177.100 176.909 0.191 RESID 107 (E): CA 56.500 56.500 56.590 -0.090 RESID 107 (E): CB 30.200 30.200 30.681 -0.481 RESID 107 (E): H 8.410 8.410 8.535 -0.125 RESID 108 (S): N 116.600 116.600 116.117 0.483 RESID 108 (S): HA 4.450 4.450 4.537 -0.087 RESID 108 (S): C 175.300 175.300 175.274 0.026 RESID 108 (S): CA 58.700 58.700 58.259 0.441 RESID 108 (S): CB 63.800 63.800 64.196 -0.396 RESID 108 (S): H 8.460 8.460 8.085 0.375 RESID 109 (G): N 110.800 110.800 109.135 1.665 RESID 109 (G): C 174.500 174.500 174.589 -0.089 RESID 109 (G): CA 45.300 45.300 45.179 0.121 RESID 109 (G): H 8.500 8.500 8.832 -0.332 RESID 110 (G): N 108.800 108.800 108.489 0.311 RESID 110 (G): CA 44.400 44.400 45.166 -0.766 RESID 110 (G): H 8.140 8.140 8.387 -0.247 RESID 111 (P): HA 4.610 4.610 4.522 0.088 RESID 111 (P): C 176.000 176.000 176.674 -0.674 RESID 111 (P): CA 62.600 62.600 63.207 -0.607 RESID 111 (P): CB 34.600 34.600 32.027 2.573 N HA C CA CB H RESID 3 (G): 2.710 ----- 0.021 0.097 ----- 0.086 RESID 4 (S): -2.058 -0.697 0.099 1.529 -0.708 0.448 RESID 5 (M): -0.471 -0.284 ----- 0.102 -1.703 -0.461 RESID 6 (V): 1.761 0.107 0.054 0.580 0.294 0.563 RESID 7 (N): 3.166 0.083 -1.907 -0.435 -0.034 -0.463 RESID 8 (A): -2.128 ----- 1.031 0.362 -0.500 0.289 RESID 9 (F): 1.724 0.212 -0.046 -0.554 0.125 0.561 RESID 10 (L): -2.184 -0.175 0.661 -0.049 0.334 0.117 RESID 11 (A): -1.225 0.052 0.931 -0.274 -0.440 -0.301 RESID 12 (K): 1.946 0.006 0.616 0.584 -0.229 0.062 RESID 13 (I): 0.313 -0.107 -0.136 -1.107 -1.069 -0.288 RESID 14 (A): 0.494 -0.098 -0.515 0.604 -0.070 0.254 RESID 15 (A): -2.757 0.001 1.141 0.206 -0.623 -0.084 RESID 16 (W): 2.015 0.318 0.391 -1.431 -0.841 -0.542 RESID 17 (L): 1.031 0.476 0.241 0.322 0.596 0.465 RESID 18 (N): -0.503 -0.223 0.028 -0.395 0.492 -0.067 RESID 19 (A): -0.895 -0.150 1.365 -0.143 -0.802 0.105 RESID 20 (G): -1.329 ----- -0.204 0.585 ----- 0.439 RESID 21 (Y): 2.088 0.269 ----- 1.417 -0.965 0.061 RESID 22 (P): ----- 0.018 1.896 1.127 -0.289 ----- RESID 23 (E): 0.604 0.162 -0.172 -0.728 -0.256 0.510 RESID 24 (G): -0.820 ----- 0.518 -1.547 ----- -0.254 RESID 25 (V): 0.846 -0.255 ----- 1.148 -0.583 0.161 RESID 26 (P): ----- -0.125 -0.434 0.246 0.285 ----- RESID 27 (G): -0.539 ----- ----- 1.414 ----- 0.072 RESID 28 (P): ----- 0.123 -1.365 -0.443 0.402 ----- RESID 29 (D): -0.695 -0.235 -0.894 -1.762 -0.590 -0.085 RESID 30 (R): -1.773 -0.224 -1.855 1.853 0.261 -0.570 RESID 31 (V): -2.246 -0.004 ----- 0.187 -0.581 0.880 RESID 32 (P): ----- ----- -1.690 -0.662 -0.359 ----- RESID 33 (L): -5.760 0.071 0.181 0.349 0.227 -0.071 RESID 34 (L): 1.192 -0.109 ----- 0.554 0.576 -0.062 RESID 35 (A): -0.222 -0.041 -0.278 0.365 -0.490 0.384 RESID 36 (L): -1.913 -0.095 0.618 0.109 1.426 -0.236 RESID 37 (L): -3.385 0.059 0.856 -0.125 0.730 0.158 RESID 38 (T): 0.719 0.378 -1.698 -0.795 1.736 0.178 RESID 39 (R): -3.852 0.061 -0.107 0.620 -0.224 -0.518 RESID 40 (R): -5.143 ----- 0.676 -0.083 3.836 -0.497 RESID 41 (L): -1.363 ----- 1.846 -1.477 -1.856 0.187 RESID 42 (T): -3.357 -0.252 0.468 0.435 0.262 0.482 RESID 43 (N): -0.418 -0.183 0.392 -0.418 -1.093 0.304 RESID 44 (D): -1.935 0.006 1.014 ----- -0.190 -0.378 RESID 45 (E): 2.381 -0.016 ----- -0.082 0.485 0.108 RESID 46 (I): -1.719 -0.320 ----- 1.798 -0.048 0.073 RESID 47 (K): -0.636 0.014 -0.650 0.365 0.434 0.113 RESID 48 (A): -2.557 -0.119 ----- 0.083 -0.353 -0.476 RESID 49 (I): 1.322 -0.034 -0.831 1.737 1.722 -0.027 RESID 50 (A): -0.076 -0.075 0.052 0.292 -0.170 1.093 RESID 51 (E): -0.960 0.026 ----- 0.348 -0.065 -0.074 RESID 52 (D): 1.101 -0.097 0.363 0.621 1.282 -0.107 RESID 53 (L): -1.547 -0.259 -0.014 -0.028 -0.881 0.236 RESID 54 (E): 0.133 0.271 0.180 0.097 1.325 -0.610 RESID 55 (K): -1.096 0.135 ----- 0.256 0.427 0.394 RESID 56 (R): -0.076 0.130 ----- -0.320 0.373 0.436 RESID 57 (A): ----- 0.201 ----- 0.937 -0.365 ----- RESID 58 (H): ----- -0.178 ----- 0.543 -2.887 ----- RESID 59 (F): 2.526 ----- 1.618 0.573 -1.188 0.507 RESID 60 (D): -1.611 -0.065 ----- 0.798 -1.509 -0.052 RESID 61 (H): 1.013 -0.452 ----- 0.952 -2.517 0.074 RESID 62 (I): ----- -0.397 -1.468 6.147 1.640 ----- RESID 63 (D): 2.175 0.262 ----- -2.618 -1.516 0.435 RESID 64 (I): ----- -0.362 0.354 -0.869 -1.833 ----- RESID 65 (G): -0.372 ----- 1.186 0.245 ----- 0.613 RESID 66 (V): -0.317 0.004 1.053 0.760 -0.148 -0.600 RESID 67 (L): 1.939 0.082 -0.278 -0.303 1.710 0.207 RESID 68 (I): 1.415 -0.082 1.174 0.532 0.028 0.989 RESID 69 (T): 3.864 -0.141 0.309 0.843 0.096 0.125 RESID 70 (Q): 1.707 -0.097 0.046 0.846 -0.487 0.743 RESID 71 (M): 0.726 -0.471 -2.157 -1.052 0.851 -0.230 RESID 72 (T): 0.188 -0.232 0.469 0.528 -0.048 0.246 RESID 73 (D): 1.756 -0.222 1.204 1.402 -1.408 0.033 RESID 74 (E): 1.613 -0.262 -1.193 -0.028 -1.068 -0.318 RESID 75 (M): -1.792 0.030 ----- -0.482 -0.276 -0.379 RESID 76 (P): ----- 0.224 -0.596 -1.952 -0.222 ----- RESID 77 (R): 0.952 -0.280 ----- 0.529 -1.113 1.049 RESID 78 (E): -1.543 -0.028 0.823 -0.045 -0.583 0.149 RESID 79 (E): -3.344 0.032 0.642 -0.077 -0.345 0.917 RESID 80 (D): 1.707 0.212 -1.290 -0.298 1.185 -0.952 RESID 81 (I): -0.705 -0.195 ----- 0.667 0.315 -0.560 RESID 82 (E): -0.763 0.240 -1.027 -1.401 -0.232 0.036 RESID 83 (R): -1.010 -0.098 0.654 0.592 -0.731 -0.445 RESID 84 (V): 0.496 -0.057 0.042 0.978 -0.075 -0.972 RESID 85 (R): 2.002 -0.318 -0.620 1.040 0.240 0.584 RESID 86 (R): -3.441 -0.293 0.471 0.302 0.896 0.142 RESID 87 (H): -2.187 0.054 0.695 0.216 0.607 -0.436 RESID 88 (L): 0.757 -0.647 1.067 0.032 1.411 0.018 RESID 89 (A): -4.018 0.565 0.241 -1.071 -0.380 0.644 RESID 90 (L): 1.531 0.208 -0.030 0.363 -0.050 -0.181 RESID 91 (Q): -1.803 0.386 -0.801 -2.663 -1.822 0.009 RESID 92 (G): 3.476 ----- 0.509 -1.065 ----- -0.570 RESID 93 (W): -7.651 ----- ----- 0.588 -1.348 0.234 RESID 94 (P): ----- 0.124 ----- -0.848 0.095 ----- RESID 95 (L): ----- -0.661 -2.814 -0.321 0.945 ----- RESID 96 (D): -5.620 0.294 0.076 -3.198 -0.168 -0.752 RESID 97 (D): 6.536 -0.382 ----- 2.052 -4.999 -0.318 RESID 98 (P): ----- 0.755 1.036 -0.117 -0.024 ----- RESID 99 (R): 2.065 -0.794 0.966 0.160 -0.622 -0.054 RESID 100 (D): 1.354 -0.207 0.707 1.786 -0.593 0.450 RESID 101 (G): 1.727 ----- ----- 0.506 ----- 0.080 RESID 102 (E): -3.968 -0.169 ----- 0.005 -1.555 -0.089 RESID 103 (E): -3.155 0.176 ----- -1.413 0.714 -0.023 RESID 104 (P): ----- 0.090 -0.010 -0.346 -0.287 ----- RESID 105 (D): 2.181 -0.144 1.285 0.655 -0.969 0.401 RESID 106 (G): -0.250 ----- 0.165 -0.139 ----- -0.142 RESID 107 (E): -0.336 -0.117 0.191 -0.090 -0.481 -0.125 RESID 108 (S): 0.483 -0.087 0.026 0.441 -0.396 0.375 RESID 109 (G): 1.665 ----- -0.089 0.121 ----- -0.332 RESID 110 (G): 0.311 ----- ----- -0.766 ----- -0.247 RESID 111 (P): ----- 0.088 -0.674 -0.607 2.573 ----- DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 95 Average Difference: 0.293 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 112 Average Difference: 0.039 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 83 Average Difference: -0.073 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 109 Average Difference: -0.119 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 100 Average Difference: 0.177 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 95 Average Difference: -0.046 +/- 0.430 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.763 -0.333 RESID 2 (P): C 177.600 177.600 176.125 1.475 RESID 2 (P): CA 63.300 63.300 62.763 0.537 RESID 2 (P): CB 32.300 32.300 32.889 -0.589 RESID 3 (G): N 110.000 110.000 107.813 2.187 RESID 3 (G): C 174.200 174.200 173.417 0.783 RESID 3 (G): CA 45.400 45.400 45.008 0.392 RESID 3 (G): H 8.700 8.700 8.214 0.486 RESID 4 (S): N 115.400 115.400 115.160 0.240 RESID 4 (S): HA 4.440 4.440 4.204 0.236 RESID 4 (S): C 174.800 174.800 174.263 0.537 RESID 4 (S): CA 58.400 58.400 59.018 -0.618 RESID 4 (S): CB 63.800 63.800 61.792 2.008 RESID 4 (S): H 8.210 8.210 8.626 -0.416 RESID 5 (M): N 122.200 122.200 120.703 1.497 RESID 5 (M): HA 4.510 4.510 4.354 0.156 RESID 5 (M): CA 55.600 55.600 57.210 -1.610 RESID 5 (M): CB 32.900 32.900 33.676 -0.776 RESID 5 (M): H 8.570 8.570 8.827 -0.257 RESID 6 (V): N 120.000 120.000 117.052 2.948 RESID 6 (V): HA 4.050 4.050 4.241 -0.191 RESID 6 (V): C 175.700 175.700 175.766 -0.066 RESID 6 (V): CA 62.700 62.700 61.035 1.665 RESID 6 (V): CB 32.500 32.500 31.788 0.712 RESID 6 (V): H 8.150 8.150 7.588 0.562 RESID 7 (N): N 122.000 122.000 117.839 4.161 RESID 7 (N): HA 4.660 4.660 4.675 -0.015 RESID 7 (N): C 175.200 175.200 176.897 -1.697 RESID 7 (N): CA 53.200 53.200 53.273 -0.073 RESID 7 (N): CB 38.900 38.900 39.461 -0.561 RESID 7 (N): H 8.010 8.010 8.356 -0.346 RESID 8 (A): N 126.500 126.500 125.806 0.694 RESID 8 (A): C 180.200 180.200 179.510 0.690 RESID 8 (A): CA 55.500 55.500 55.376 0.124 RESID 8 (A): CB 18.400 18.400 18.699 -0.299 RESID 8 (A): H 9.020 9.020 8.753 0.267 RESID 9 (F): N 121.300 121.300 119.251 2.049 RESID 9 (F): HA 4.290 4.290 4.114 0.176 RESID 9 (F): C 177.200 177.200 177.206 -0.006 RESID 9 (F): CA 61.300 61.300 61.534 -0.234 RESID 9 (F): CB 39.200 39.200 39.069 0.132 RESID 9 (F): H 8.570 8.570 8.445 0.125 RESID 10 (L): N 117.200 117.200 119.194 -1.994 RESID 10 (L): HA 3.700 3.700 3.991 -0.291 RESID 10 (L): C 179.700 179.700 179.183 0.517 RESID 10 (L): CA 57.600 57.600 57.240 0.360 RESID 10 (L): CB 40.700 40.700 40.451 0.249 RESID 10 (L): H 8.150 8.150 7.572 0.578 RESID 11 (A): N 121.500 121.500 122.304 -0.804 RESID 11 (A): HA 4.020 4.020 3.932 0.088 RESID 11 (A): C 180.900 180.900 179.321 1.579 RESID 11 (A): CA 55.000 55.000 55.326 -0.326 RESID 11 (A): CB 18.000 18.000 18.058 -0.058 RESID 11 (A): H 8.460 8.460 8.807 -0.347 RESID 12 (K): N 120.700 120.700 119.494 1.206 RESID 12 (K): HA 4.050 4.050 4.003 0.047 RESID 12 (K): C 179.700 179.700 178.713 0.987 RESID 12 (K): CA 59.200 59.200 59.062 0.138 RESID 12 (K): CB 31.600 31.600 31.930 -0.330 RESID 12 (K): H 7.820 7.820 7.945 -0.125 RESID 13 (I): N 120.100 120.100 119.157 0.943 RESID 13 (I): HA 3.690 3.690 3.785 -0.095 RESID 13 (I): C 178.100 178.100 178.234 -0.134 RESID 13 (I): CA 63.000 63.000 63.818 -0.818 RESID 13 (I): CB 35.400 35.400 36.557 -1.157 RESID 13 (I): H 7.640 7.640 7.819 -0.179 RESID 14 (A): N 122.700 122.700 122.245 0.455 RESID 14 (A): HA 3.860 3.860 3.963 -0.103 RESID 14 (A): C 179.000 179.000 179.511 -0.511 RESID 14 (A): CA 56.000 56.000 55.457 0.543 RESID 14 (A): CB 18.000 18.000 18.020 -0.020 RESID 14 (A): H 8.680 8.680 8.519 0.161 RESID 15 (A): N 118.700 118.700 121.833 -3.133 RESID 15 (A): HA 4.090 4.090 4.036 0.054 RESID 15 (A): C 180.400 180.400 178.975 1.425 RESID 15 (A): CA 55.000 55.000 54.876 0.124 RESID 15 (A): CB 17.700 17.700 18.416 -0.716 RESID 15 (A): H 8.070 8.070 8.057 0.013 RESID 16 (W): N 122.900 122.900 121.219 1.681 RESID 16 (W): HA 4.560 4.560 4.255 0.305 RESID 16 (W): C 178.400 178.400 177.868 0.532 RESID 16 (W): CA 59.600 59.600 61.332 -1.732 RESID 16 (W): CB 28.300 28.300 29.076 -0.777 RESID 16 (W): H 7.820 7.820 8.116 -0.296 RESID 17 (L): N 120.400 120.400 119.221 1.179 RESID 17 (L): HA 3.610 3.610 3.132 0.478 RESID 17 (L): C 179.000 179.000 178.765 0.235 RESID 17 (L): CA 57.900 57.900 57.874 0.026 RESID 17 (L): CB 42.000 42.000 41.540 0.460 RESID 17 (L): H 8.630 8.630 8.406 0.224 RESID 18 (N): N 116.200 116.200 116.969 -0.769 RESID 18 (N): HA 4.310 4.310 4.623 -0.313 RESID 18 (N): C 177.100 177.100 177.212 -0.112 RESID 18 (N): CA 55.600 55.600 55.669 -0.070 RESID 18 (N): CB 39.200 39.200 38.897 0.303 RESID 18 (N): H 8.350 8.350 8.417 -0.067 RESID 19 (A): N 119.600 119.600 121.200 -1.600 RESID 19 (A): HA 4.090 4.090 4.181 -0.091 RESID 19 (A): C 180.100 180.100 178.948 1.152 RESID 19 (A): CA 54.200 54.200 54.452 -0.252 RESID 19 (A): CB 17.600 17.600 18.349 -0.749 RESID 19 (A): H 7.920 7.920 8.106 -0.186 RESID 20 (G): N 103.500 103.500 106.496 -2.996 RESID 20 (G): C 173.800 173.800 174.450 -0.650 RESID 20 (G): CA 45.800 45.800 45.163 0.637 RESID 20 (G): H 7.700 7.700 7.460 0.240 RESID 21 (Y): N 119.900 119.900 119.402 0.498 RESID 21 (Y): HA 5.170 5.170 5.178 -0.008 RESID 21 (Y): CA 56.400 56.400 54.429 1.971 RESID 21 (Y): CB 37.800 37.800 38.422 -0.622 RESID 21 (Y): H 7.980 7.980 8.116 -0.136 RESID 22 (P): HA 4.500 4.500 4.494 0.006 RESID 22 (P): C 178.700 178.700 177.105 1.595 RESID 22 (P): CA 65.000 65.000 64.452 0.548 RESID 22 (P): CB 32.000 32.000 32.403 -0.403 RESID 23 (E): N 116.300 116.300 117.651 -1.351 RESID 23 (E): HA 4.570 4.570 4.364 0.206 RESID 23 (E): C 176.300 176.300 176.194 0.106 RESID 23 (E): CA 54.600 54.600 56.687 -2.087 RESID 23 (E): CB 29.500 29.500 30.117 -0.617 RESID 23 (E): H 8.680 8.680 8.491 0.189 RESID 24 (G): N 108.100 108.100 107.263 0.837 RESID 24 (G): C 173.100 173.100 172.559 0.541 RESID 24 (G): CA 42.900 42.900 44.716 -1.816 RESID 24 (G): H 7.230 7.230 7.923 -0.693 RESID 25 (V): N 121.500 121.500 119.790 1.710 RESID 25 (V): HA 3.590 3.590 3.853 -0.263 RESID 25 (V): CA 59.300 59.300 59.078 0.222 RESID 25 (V): CB 32.100 32.100 32.042 0.058 RESID 25 (V): H 8.050 8.050 8.196 -0.146 RESID 26 (P): HA 4.320 4.320 4.455 -0.135 RESID 26 (P): C 177.600 177.600 178.072 -0.472 RESID 26 (P): CA 62.900 62.900 62.446 0.454 RESID 26 (P): CB 33.100 33.100 33.154 -0.054 RESID 27 (G): N 109.000 109.000 109.400 -0.400 RESID 27 (G): CA 49.100 49.100 47.882 1.218 RESID 27 (G): H 8.930 8.930 8.828 0.102 RESID 28 (P): HA 4.390 4.390 4.294 0.096 RESID 28 (P): C 175.800 175.800 176.929 -1.129 RESID 28 (P): CA 64.400 64.400 64.752 -0.352 RESID 28 (P): CB 31.900 31.900 31.501 0.399 RESID 29 (D): N 115.000 115.000 115.748 -0.748 RESID 29 (D): HA 4.490 4.490 4.683 -0.193 RESID 29 (D): C 177.000 177.000 177.921 -0.921 RESID 29 (D): CA 53.900 53.900 55.950 -2.050 RESID 29 (D): CB 40.700 40.700 41.314 -0.614 RESID 29 (D): H 7.760 7.760 7.860 -0.100 RESID 30 (R): N 119.900 119.900 121.451 -1.551 RESID 30 (R): HA 3.570 3.570 3.964 -0.394 RESID 30 (R): C 176.500 176.500 178.606 -2.106 RESID 30 (R): CA 61.900 61.900 59.774 2.126 RESID 30 (R): CB 30.500 30.500 30.221 0.279 RESID 30 (R): H 7.460 7.460 8.123 -0.663 RESID 31 (V): N 117.600 117.600 119.888 -2.288 RESID 31 (V): HA 3.820 3.820 3.856 -0.036 RESID 31 (V): CA 68.700 68.700 68.410 0.290 RESID 31 (V): CB 28.800 28.800 29.088 -0.288 RESID 31 (V): H 9.080 9.080 8.281 0.799 RESID 32 (P): C 177.000 177.000 178.592 -1.592 RESID 32 (P): CA 65.200 65.200 66.021 -0.821 RESID 32 (P): CB 30.800 30.800 31.335 -0.535 RESID 33 (L): N 115.200 115.200 120.809 -5.609 RESID 33 (L): HA 4.120 4.120 4.124 -0.004 RESID 33 (L): C 178.600 178.600 178.609 -0.009 RESID 33 (L): CA 58.400 58.400 58.104 0.296 RESID 33 (L): CB 41.500 41.500 41.386 0.114 RESID 33 (L): H 8.010 8.010 8.246 -0.236 RESID 34 (L): N 120.400 120.400 119.015 1.385 RESID 34 (L): HA 3.930 3.930 4.082 -0.152 RESID 34 (L): CA 58.100 58.100 57.487 0.613 RESID 34 (L): CB 40.900 40.900 40.296 0.604 RESID 34 (L): H 8.220 8.220 8.404 -0.184 RESID 35 (A): N 123.100 123.100 122.650 0.450 RESID 35 (A): HA 4.040 4.040 4.005 0.035 RESID 35 (A): C 179.500 179.500 179.163 0.337 RESID 35 (A): CA 55.500 55.500 55.195 0.305 RESID 35 (A): CB 17.900 17.900 18.403 -0.503 RESID 35 (A): H 8.560 8.560 8.035 0.525 RESID 36 (L): N 117.600 117.600 118.746 -1.146 RESID 36 (L): HA 4.120 4.120 4.328 -0.208 RESID 36 (L): C 180.100 180.100 179.240 0.860 RESID 36 (L): CA 58.200 58.200 57.495 0.705 RESID 36 (L): CB 42.800 42.800 41.991 0.809 RESID 36 (L): H 7.850 7.850 7.949 -0.099 RESID 37 (L): N 116.700 116.700 120.396 -3.696 RESID 37 (L): HA 4.100 4.100 4.132 -0.032 RESID 37 (L): C 180.100 180.100 178.646 1.454 RESID 37 (L): CA 58.300 58.300 58.053 0.247 RESID 37 (L): CB 42.200 42.200 41.627 0.573 RESID 37 (L): H 8.730 8.730 8.334 0.396 RESID 38 (T): N 110.600 110.600 108.839 1.761 RESID 38 (T): HA 4.440 4.440 4.111 0.329 RESID 38 (T): C 175.100 175.100 175.896 -0.796 RESID 38 (T): CA 64.200 64.200 64.078 0.122 RESID 38 (T): CB 70.000 70.000 68.832 1.168 RESID 38 (T): H 8.660 8.660 8.451 0.209 RESID 39 (R): N 118.000 118.000 120.503 -2.503 RESID 39 (R): HA 4.280 4.280 4.153 0.127 RESID 39 (R): C 177.300 177.300 177.952 -0.652 RESID 39 (R): CA 58.300 58.300 58.194 0.105 RESID 39 (R): CB 30.200 30.200 29.910 0.290 RESID 39 (R): H 7.180 7.180 7.598 -0.418 RESID 40 (R): N 114.400 114.400 114.936 -0.536 RESID 40 (R): C 174.800 174.800 176.111 -1.311 RESID 40 (R): CA 55.300 55.300 56.280 -0.980 RESID 40 (R): CB 34.600 34.600 31.314 3.287 RESID 40 (R): H 7.520 7.520 7.746 -0.226 RESID 41 (L): N 119.400 119.400 120.772 -1.372 RESID 41 (L): C 177.100 177.100 177.351 -0.251 RESID 41 (L): CA 53.700 53.700 54.480 -0.780 RESID 41 (L): CB 44.400 44.400 43.310 1.090 RESID 41 (L): H 8.380 8.380 7.468 0.912 RESID 42 (T): N 112.000 112.000 115.186 -3.186 RESID 42 (T): HA 4.440 4.440 4.423 0.017 RESID 42 (T): C 175.800 175.800 175.572 0.228 RESID 42 (T): CA 60.500 60.500 60.572 -0.071 RESID 42 (T): CB 70.800 70.800 70.231 0.569 RESID 42 (T): H 9.330 9.330 8.938 0.392 RESID 43 (N): N 119.900 119.900 119.446 0.454 RESID 43 (N): HA 4.250 4.250 4.361 -0.111 RESID 43 (N): C 177.900 177.900 177.377 0.523 RESID 43 (N): CA 56.700 56.700 57.188 -0.488 RESID 43 (N): CB 37.200 37.200 38.228 -1.028 RESID 43 (N): H 9.140 9.140 8.756 0.384 RESID 44 (D): N 118.000 118.000 119.598 -1.598 RESID 44 (D): HA 4.400 4.400 4.397 0.003 RESID 44 (D): C 179.600 179.600 178.186 1.414 RESID 44 (D): CB 40.300 40.300 40.728 -0.428 RESID 44 (D): H 8.360 8.360 8.652 -0.292 RESID 45 (E): N 122.600 122.600 120.254 2.346 RESID 45 (E): HA 3.970 3.970 4.074 -0.104 RESID 45 (E): CA 59.400 59.400 59.114 0.286 RESID 45 (E): CB 30.300 30.300 29.837 0.463 RESID 45 (E): H 7.850 7.850 7.665 0.185 RESID 46 (I): N 118.900 118.900 120.643 -1.743 RESID 46 (I): HA 3.430 3.430 3.773 -0.343 RESID 46 (I): CA 66.000 66.000 64.201 1.799 RESID 46 (I): CB 37.700 37.700 37.776 -0.076 RESID 46 (I): H 8.290 8.290 8.375 -0.085 RESID 47 (K): N 118.900 118.900 119.309 -0.409 RESID 47 (K): HA 3.870 3.870 3.958 -0.088 RESID 47 (K): C 178.400 178.400 178.878 -0.478 RESID 47 (K): CA 60.300 60.300 59.698 0.602 RESID 47 (K): CB 32.600 32.600 32.268 0.332 RESID 47 (K): H 8.290 8.290 8.177 0.113 RESID 48 (A): N 121.100 121.100 123.099 -1.999 RESID 48 (A): HA 4.170 4.170 4.000 0.170 RESID 48 (A): CA 55.100 55.100 55.205 -0.105 RESID 48 (A): CB 18.000 18.000 18.090 -0.090 RESID 48 (A): H 7.710 7.710 8.117 -0.407 RESID 49 (I): N 119.900 119.900 117.853 2.047 RESID 49 (I): HA 3.650 3.650 3.723 -0.073 RESID 49 (I): C 177.300 177.300 178.080 -0.780 RESID 49 (I): CA 65.000 65.000 63.581 1.419 RESID 49 (I): CB 38.100 38.100 36.365 1.735 RESID 49 (I): H 8.130 8.130 8.268 -0.138 RESID 50 (A): N 122.000 122.000 123.203 -1.203 RESID 50 (A): HA 3.860 3.860 3.911 -0.051 RESID 50 (A): C 179.800 179.800 179.570 0.230 RESID 50 (A): CA 55.700 55.700 55.265 0.435 RESID 50 (A): CB 17.900 17.900 18.370 -0.470 RESID 50 (A): H 8.730 8.730 7.886 0.844 RESID 51 (E): N 116.900 116.900 118.149 -1.249 RESID 51 (E): HA 4.020 4.020 4.254 -0.234 RESID 51 (E): CA 59.400 59.400 58.964 0.436 RESID 51 (E): CB 29.500 29.500 29.361 0.139 RESID 51 (E): H 8.220 8.220 8.334 -0.114 RESID 52 (D): N 120.300 120.300 118.886 1.414 RESID 52 (D): HA 4.390 4.390 4.521 -0.131 RESID 52 (D): C 178.900 178.900 178.964 -0.064 RESID 52 (D): CA 57.500 57.500 56.847 0.653 RESID 52 (D): CB 42.500 42.500 41.202 1.298 RESID 52 (D): H 7.700 7.700 7.896 -0.196 RESID 53 (L): N 118.300 118.300 120.572 -2.272 RESID 53 (L): HA 3.730 3.730 4.028 -0.298 RESID 53 (L): C 179.000 179.000 178.660 0.340 RESID 53 (L): CA 57.500 57.500 57.314 0.186 RESID 53 (L): CB 41.100 41.100 41.818 -0.718 RESID 53 (L): H 8.290 8.290 7.700 0.590 RESID 54 (E): N 118.700 118.700 118.955 -0.255 RESID 54 (E): HA 4.220 4.220 4.244 -0.024 RESID 54 (E): C 178.200 178.200 178.003 0.197 RESID 54 (E): CA 58.700 58.700 58.630 0.070 RESID 54 (E): CB 29.900 29.900 29.298 0.602 RESID 54 (E): H 8.070 8.070 8.183 -0.113 RESID 55 (K): N 117.700 117.700 117.295 0.405 RESID 55 (K): HA 4.150 4.150 4.130 0.020 RESID 55 (K): CA 58.300 58.300 57.861 0.439 RESID 55 (K): CB 32.700 32.700 32.218 0.482 RESID 55 (K): H 7.750 7.750 7.474 0.276 RESID 56 (R): N 117.100 117.100 117.476 -0.376 RESID 56 (R): HA 4.270 4.270 4.285 -0.015 RESID 56 (R): CA 56.800 56.800 57.106 -0.306 RESID 56 (R): CB 31.000 31.000 31.593 -0.593 RESID 56 (R): H 8.270 8.270 7.931 0.339 RESID 57 (A): HA 4.360 4.360 4.351 0.009 RESID 57 (A): CA 52.100 52.100 51.559 0.541 RESID 57 (A): CB 19.200 19.200 20.580 -1.380 RESID 58 (H): HA 4.510 4.510 4.696 -0.186 RESID 58 (H): CA 56.200 56.200 55.129 1.071 RESID 58 (H): CB 27.300 27.300 29.891 -2.591 RESID 59 (F): N 120.400 120.400 125.873 -5.473 RESID 59 (F): C 175.500 175.500 176.296 -0.796 RESID 59 (F): CA 57.200 57.200 54.869 2.331 RESID 59 (F): CB 39.300 39.300 38.266 1.034 RESID 59 (F): H 7.710 7.710 8.327 -0.617 RESID 60 (D): N 120.800 120.800 125.440 -4.640 RESID 60 (D): HA 4.490 4.490 4.203 0.287 RESID 60 (D): CA 54.300 54.300 57.577 -3.277 RESID 60 (D): CB 41.100 41.100 40.840 0.259 RESID 60 (D): H 8.180 8.180 8.690 -0.510 RESID 61 (H): N 118.300 118.300 116.115 2.185 RESID 61 (H): HA 4.390 4.390 4.580 -0.190 RESID 61 (H): CA 56.700 56.700 56.803 -0.103 RESID 61 (H): CB 28.800 28.800 29.637 -0.837 RESID 61 (H): H 8.550 8.550 8.226 0.324 RESID 62 (I): HA 4.010 4.010 4.253 -0.243 RESID 62 (I): C 173.800 173.800 175.154 -1.354 RESID 62 (I): CA 66.500 66.500 60.341 6.159 RESID 62 (I): CB 40.100 40.100 38.258 1.842 RESID 63 (D): N 125.100 125.100 121.653 3.447 RESID 63 (D): HA 4.600 4.600 4.365 0.235 RESID 63 (D): CA 52.800 52.800 55.338 -2.538 RESID 63 (D): CB 40.500 40.500 42.626 -2.126 RESID 63 (D): H 8.360 8.360 7.538 0.822 RESID 64 (I): HA 3.670 3.670 4.124 -0.454 RESID 64 (I): C 177.000 177.000 176.566 0.434 RESID 64 (I): CA 62.100 62.100 62.773 -0.673 RESID 64 (I): CB 36.600 36.600 38.696 -2.096 RESID 65 (G): N 107.600 107.600 108.485 -0.885 RESID 65 (G): C 177.000 177.000 175.851 1.149 RESID 65 (G): CA 47.300 47.300 46.948 0.352 RESID 65 (G): H 8.440 8.440 7.968 0.472 RESID 66 (V): N 121.800 121.800 122.132 -0.332 RESID 66 (V): HA 3.760 3.760 3.650 0.110 RESID 66 (V): C 178.500 178.500 177.515 0.985 RESID 66 (V): CA 65.600 65.600 65.478 0.122 RESID 66 (V): CB 32.000 32.000 31.720 0.280 RESID 66 (V): H 7.550 7.550 8.232 -0.682 RESID 67 (L): N 120.900 120.900 119.140 1.760 RESID 67 (L): HA 4.070 4.070 4.059 0.011 RESID 67 (L): C 179.000 179.000 179.014 -0.014 RESID 67 (L): CA 57.600 57.600 57.535 0.065 RESID 67 (L): CB 42.300 42.300 40.553 1.747 RESID 67 (L): H 7.650 7.650 7.435 0.215 RESID 68 (I): N 118.900 118.900 117.786 1.114 RESID 68 (I): HA 3.710 3.710 3.795 -0.085 RESID 68 (I): C 179.500 179.500 178.370 1.130 RESID 68 (I): CA 65.200 65.200 64.792 0.408 RESID 68 (I): CB 37.500 37.500 37.419 0.081 RESID 68 (I): H 8.580 8.580 7.527 1.053 RESID 69 (T): N 118.100 118.100 114.776 3.324 RESID 69 (T): HA 3.940 3.940 4.084 -0.144 RESID 69 (T): C 176.200 176.200 176.643 -0.443 RESID 69 (T): CA 66.600 66.600 66.292 0.308 RESID 69 (T): CB 68.500 68.500 68.458 0.042 RESID 69 (T): H 7.840 7.840 7.720 0.120 RESID 70 (Q): N 121.600 121.600 121.114 0.486 RESID 70 (Q): HA 4.110 4.110 4.150 -0.040 RESID 70 (Q): C 178.100 178.100 178.179 -0.079 RESID 70 (Q): CA 59.100 59.100 58.676 0.424 RESID 70 (Q): CB 28.300 28.300 28.549 -0.249 RESID 70 (Q): H 8.100 8.100 7.361 0.739 RESID 71 (M): N 118.700 118.700 118.352 0.348 RESID 71 (M): HA 4.010 4.010 4.337 -0.327 RESID 71 (M): C 176.300 176.300 178.209 -1.909 RESID 71 (M): CA 58.100 58.100 59.221 -1.121 RESID 71 (M): CB 33.600 33.600 32.826 0.774 RESID 71 (M): H 8.350 8.350 8.659 -0.309 RESID 72 (T): N 111.600 111.600 111.221 0.379 RESID 72 (T): HA 3.940 3.940 4.125 -0.185 RESID 72 (T): C 175.800 175.800 175.786 0.014 RESID 72 (T): CA 65.300 65.300 64.890 0.410 RESID 72 (T): CB 69.100 69.100 69.203 -0.103 RESID 72 (T): H 7.840 7.840 7.731 0.109 RESID 73 (D): N 121.100 121.100 120.166 0.934 RESID 73 (D): HA 4.530 4.530 4.634 -0.104 RESID 73 (D): C 176.600 176.600 175.809 0.791 RESID 73 (D): CA 56.200 56.200 55.560 0.640 RESID 73 (D): CB 41.400 41.400 42.395 -0.995 RESID 73 (D): H 7.840 7.840 7.658 0.182 RESID 74 (E): N 121.100 121.100 119.087 2.013 RESID 74 (E): HA 4.340 4.340 4.553 -0.213 RESID 74 (E): C 173.800 173.800 175.202 -1.402 RESID 74 (E): CA 55.500 55.500 55.530 -0.030 RESID 74 (E): CB 30.600 30.600 31.393 -0.793 RESID 74 (E): H 7.980 7.980 8.539 -0.559 RESID 75 (M): N 125.800 125.800 126.156 -0.356 RESID 75 (M): HA 4.710 4.710 4.750 -0.040 RESID 75 (M): CA 53.800 53.800 52.697 1.103 RESID 75 (M): CB 31.700 31.700 30.776 0.923 RESID 75 (M): H 8.380 8.380 8.623 -0.243 RESID 76 (P): HA 4.510 4.510 4.361 0.149 RESID 76 (P): C 175.700 175.700 176.883 -1.183 RESID 76 (P): CA 62.000 62.000 64.005 -2.006 RESID 76 (P): CB 31.800 31.800 32.314 -0.514 RESID 77 (R): N 119.700 119.700 118.487 1.213 RESID 77 (R): HA 4.270 4.270 4.533 -0.263 RESID 77 (R): CA 55.800 55.800 55.456 0.344 RESID 77 (R): CB 30.700 30.700 32.065 -1.365 RESID 77 (R): H 8.940 8.940 7.985 0.955 RESID 78 (E): N 124.700 124.700 125.866 -1.166 RESID 78 (E): HA 3.960 3.960 3.956 0.004 RESID 78 (E): C 179.000 179.000 177.753 1.247 RESID 78 (E): CA 59.800 59.800 60.448 -0.648 RESID 78 (E): CB 29.000 29.000 29.548 -0.548 RESID 78 (E): H 9.170 9.170 9.037 0.133 RESID 79 (E): N 116.800 116.800 119.613 -2.813 RESID 79 (E): HA 4.120 4.120 4.097 0.023 RESID 79 (E): C 179.100 179.100 178.484 0.616 RESID 79 (E): CA 59.700 59.700 59.546 0.154 RESID 79 (E): CB 29.000 29.000 28.743 0.257 RESID 79 (E): H 9.660 9.660 8.750 0.910 RESID 80 (D): N 120.000 120.000 119.185 0.815 RESID 80 (D): HA 4.690 4.690 4.482 0.208 RESID 80 (D): C 177.300 177.300 178.639 -1.339 RESID 80 (D): CA 57.400 57.400 57.140 0.260 RESID 80 (D): CB 41.600 41.600 40.491 1.109 RESID 80 (D): H 7.310 7.310 8.262 -0.952 RESID 81 (I): N 120.100 120.100 120.657 -0.557 RESID 81 (I): HA 3.490 3.490 3.710 -0.220 RESID 81 (I): CA 66.300 66.300 65.615 0.685 RESID 81 (I): CB 38.300 38.300 37.996 0.304 RESID 81 (I): H 7.610 7.610 8.255 -0.645 RESID 82 (E): N 118.100 118.100 118.713 -0.613 RESID 82 (E): HA 4.280 4.280 4.033 0.247 RESID 82 (E): C 177.800 177.800 178.789 -0.989 RESID 82 (E): CA 58.000 58.000 59.344 -1.345 RESID 82 (E): CB 28.800 28.800 28.995 -0.195 RESID 82 (E): H 8.550 8.550 8.459 0.091 RESID 83 (R): N 119.900 119.900 120.993 -1.093 RESID 83 (R): HA 4.030 4.030 4.073 -0.043 RESID 83 (R): C 179.400 179.400 178.829 0.571 RESID 83 (R): CA 59.900 59.900 59.309 0.591 RESID 83 (R): CB 29.600 29.600 30.375 -0.775 RESID 83 (R): H 7.590 7.590 8.040 -0.450 RESID 84 (V): N 120.400 120.400 119.814 0.586 RESID 84 (V): HA 3.750 3.750 3.947 -0.197 RESID 84 (V): C 177.400 177.400 177.505 -0.105 RESID 84 (V): CA 66.900 66.900 65.613 1.287 RESID 84 (V): CB 31.900 31.900 31.900 -0.000 RESID 84 (V): H 7.550 7.550 8.409 -0.859 RESID 85 (R): N 121.600 121.600 119.783 1.817 RESID 85 (R): HA 4.010 4.010 4.287 -0.277 RESID 85 (R): C 178.100 178.100 179.009 -0.909 RESID 85 (R): CA 60.900 60.900 59.954 0.946 RESID 85 (R): CB 30.200 30.200 29.939 0.261 RESID 85 (R): H 9.090 9.090 8.511 0.579 RESID 86 (R): N 115.600 115.600 117.879 -2.279 RESID 86 (R): HA 3.880 3.880 4.098 -0.218 RESID 86 (R): C 179.000 179.000 178.382 0.618 RESID 86 (R): CA 59.400 59.400 59.115 0.285 RESID 86 (R): CB 30.400 30.400 29.825 0.575 RESID 86 (R): H 8.660 8.660 8.397 0.263 RESID 87 (H): N 118.000 118.000 119.977 -1.977 RESID 87 (H): HA 4.360 4.360 4.359 0.001 RESID 87 (H): C 178.400 178.400 177.409 0.991 RESID 87 (H): CA 59.600 59.600 59.300 0.300 RESID 87 (H): CB 30.700 30.700 29.980 0.720 RESID 87 (H): H 7.640 7.640 7.835 -0.195 RESID 88 (L): N 119.600 119.600 118.513 1.087 RESID 88 (L): HA 3.580 3.580 4.144 -0.564 RESID 88 (L): C 180.000 180.000 178.840 1.160 RESID 88 (L): CA 57.200 57.200 56.779 0.421 RESID 88 (L): CB 42.600 42.600 41.202 1.398 RESID 88 (L): H 8.650 8.650 8.616 0.034 RESID 89 (A): N 118.500 118.500 122.253 -3.753 RESID 89 (A): HA 5.360 5.360 4.627 0.733 RESID 89 (A): C 180.400 180.400 179.592 0.808 RESID 89 (A): CA 53.600 53.600 54.752 -1.152 RESID 89 (A): CB 18.100 18.100 18.308 -0.208 RESID 89 (A): H 8.870 8.870 8.157 0.713 RESID 90 (L): N 119.400 119.400 117.062 2.338 RESID 90 (L): HA 4.210 4.210 3.982 0.228 RESID 90 (L): C 179.100 179.100 178.837 0.263 RESID 90 (L): CA 57.500 57.500 57.233 0.266 RESID 90 (L): CB 41.700 41.700 41.585 0.115 RESID 90 (L): H 7.390 7.390 7.504 -0.114 RESID 91 (Q): N 114.500 114.500 115.879 -1.379 RESID 91 (Q): HA 4.700 4.700 4.363 0.337 RESID 91 (Q): C 175.800 175.800 176.960 -1.160 RESID 91 (Q): CA 54.500 54.500 56.678 -2.178 RESID 91 (Q): CB 28.100 28.100 30.211 -2.111 RESID 91 (Q): H 7.810 7.810 7.753 0.057 RESID 92 (G): N 107.900 107.900 105.886 2.014 RESID 92 (G): C 172.100 172.100 172.097 0.003 RESID 92 (G): CA 44.000 44.000 44.783 -0.783 RESID 92 (G): H 7.710 7.710 8.234 -0.524 RESID 93 (W): N 114.200 114.200 122.375 -8.175 RESID 93 (W): CA 56.000 56.000 54.467 1.533 RESID 93 (W): CB 29.200 29.200 31.148 -1.948 RESID 93 (W): H 8.450 8.450 8.378 0.072 RESID 94 (P): HA 4.460 4.460 4.134 0.326 RESID 94 (P): CA 62.800 62.800 63.861 -1.061 RESID 94 (P): CB 31.600 31.600 31.370 0.230 RESID 95 (L): HA 3.500 3.500 4.116 -0.616 RESID 95 (L): C 175.000 175.000 177.061 -2.061 RESID 95 (L): CA 56.100 56.100 55.910 0.190 RESID 95 (L): CB 42.100 42.100 40.209 1.891 RESID 96 (D): N 114.000 114.000 116.542 -2.542 RESID 96 (D): HA 4.950 4.950 4.551 0.399 RESID 96 (D): C 175.800 175.800 176.113 -0.313 RESID 96 (D): CA 54.000 54.000 55.229 -1.229 RESID 96 (D): CB 41.900 41.900 41.671 0.229 RESID 96 (D): H 7.230 7.230 7.430 -0.200 RESID 97 (D): N 123.200 123.200 121.133 2.067 RESID 97 (D): HA 4.610 4.610 4.979 -0.369 RESID 97 (D): CA 53.500 53.500 50.976 2.524 RESID 97 (D): CB 38.700 38.700 42.743 -4.043 RESID 97 (D): H 7.420 7.420 7.698 -0.278 RESID 98 (P): HA 4.290 4.290 4.587 -0.297 RESID 98 (P): C 177.500 177.500 176.408 1.092 RESID 98 (P): CA 62.700 62.700 62.327 0.373 RESID 98 (P): CB 31.900 31.900 33.555 -1.655 RESID 99 (R): N 121.300 121.300 120.753 0.547 RESID 99 (R): HA 3.710 3.710 4.430 -0.720 RESID 99 (R): C 176.500 176.500 175.887 0.613 RESID 99 (R): CA 56.100 56.100 55.947 0.152 RESID 99 (R): CB 30.500 30.500 30.909 -0.409 RESID 99 (R): H 8.390 8.390 8.263 0.127 RESID 100 (D): N 119.600 119.600 116.978 2.622 RESID 100 (D): HA 4.500 4.500 4.583 -0.083 RESID 100 (D): C 177.000 177.000 176.109 0.891 RESID 100 (D): CA 54.700 54.700 53.899 0.801 RESID 100 (D): CB 40.900 40.900 42.541 -1.641 RESID 100 (D): H 8.260 8.260 7.600 0.660 RESID 101 (G): N 109.300 109.300 111.572 -2.272 RESID 101 (G): CA 45.400 45.400 45.243 0.157 RESID 101 (G): H 8.450 8.450 8.349 0.101 RESID 102 (E): N 119.800 119.800 120.249 -0.449 RESID 102 (E): HA 4.310 4.310 4.042 0.268 RESID 102 (E): CA 56.000 56.000 56.670 -0.670 RESID 102 (E): CB 30.500 30.500 28.673 1.827 RESID 102 (E): H 8.140 8.140 8.338 -0.198 RESID 103 (E): N 123.000 123.000 126.116 -3.116 RESID 103 (E): HA 4.560 4.560 4.699 -0.139 RESID 103 (E): CA 54.300 54.300 53.480 0.820 RESID 103 (E): CB 29.600 29.600 28.389 1.211 RESID 103 (E): H 8.580 8.580 8.092 0.488 RESID 104 (P): HA 4.480 4.480 4.402 0.078 RESID 104 (P): C 176.800 176.800 175.957 0.843 RESID 104 (P): CA 63.400 63.400 62.981 0.419 RESID 104 (P): CB 32.100 32.100 32.314 -0.214 RESID 105 (D): N 120.400 120.400 121.754 -1.354 RESID 105 (D): HA 4.580 4.580 4.648 -0.068 RESID 105 (D): C 177.100 177.100 176.814 0.286 RESID 105 (D): CA 54.300 54.300 54.035 0.265 RESID 105 (D): CB 41.400 41.400 41.934 -0.534 RESID 105 (D): H 8.500 8.500 8.355 0.145 RESID 106 (G): N 109.300 109.300 112.649 -3.349 RESID 106 (G): C 174.600 174.600 173.759 0.841 RESID 106 (G): CA 45.400 45.400 45.612 -0.212 RESID 106 (G): H 8.360 8.360 9.043 -0.683 RESID 107 (E): N 120.400 120.400 118.314 2.086 RESID 107 (E): HA 4.340 4.340 4.344 -0.004 RESID 107 (E): C 177.100 177.100 175.090 2.010 RESID 107 (E): CA 56.500 56.500 55.645 0.855 RESID 107 (E): CB 30.200 30.200 30.238 -0.038 RESID 107 (E): H 8.410 8.410 7.853 0.557 RESID 108 (S): N 116.600 116.600 114.671 1.929 RESID 108 (S): HA 4.450 4.450 4.648 -0.198 RESID 108 (S): C 175.300 175.300 174.544 0.756 RESID 108 (S): CA 58.700 58.700 57.603 1.097 RESID 108 (S): CB 63.800 63.800 63.048 0.752 RESID 108 (S): H 8.460 8.460 8.541 -0.081 RESID 109 (G): N 110.800 110.800 110.392 0.408 RESID 109 (G): C 174.500 174.500 173.157 1.343 RESID 109 (G): CA 45.300 45.300 44.628 0.672 RESID 109 (G): H 8.500 8.500 8.338 0.162 RESID 110 (G): N 108.800 108.800 107.246 1.554 RESID 110 (G): CA 44.400 44.400 45.671 -1.271 RESID 110 (G): H 8.140 8.140 7.232 0.908 RESID 111 (P): HA 4.610 4.610 4.611 -0.001 RESID 111 (P): C 176.000 176.000 176.111 -0.111 RESID 111 (P): CA 62.600 62.600 63.065 -0.465 RESID 111 (P): CB 34.600 34.600 32.430 2.170 N HA C CA CB H RESID 3 (G): 2.187 ----- 0.783 0.392 ----- 0.486 RESID 4 (S): 0.240 0.236 0.537 -0.618 2.008 -0.416 RESID 5 (M): 1.497 0.156 ----- -1.610 -0.776 -0.257 RESID 6 (V): 2.948 -0.191 -0.066 1.665 0.712 0.562 RESID 7 (N): 4.161 -0.015 -1.697 -0.073 -0.561 -0.346 RESID 8 (A): 0.694 ----- 0.690 0.124 -0.299 0.267 RESID 9 (F): 2.049 0.176 -0.006 -0.234 0.132 0.125 RESID 10 (L): -1.994 -0.291 0.517 0.360 0.249 0.578 RESID 11 (A): -0.804 0.088 1.579 -0.326 -0.058 -0.347 RESID 12 (K): 1.206 0.047 0.987 0.138 -0.330 -0.125 RESID 13 (I): 0.943 -0.095 -0.134 -0.818 -1.157 -0.179 RESID 14 (A): 0.455 -0.103 -0.511 0.543 -0.020 0.161 RESID 15 (A): -3.133 0.054 1.425 0.124 -0.716 0.013 RESID 16 (W): 1.681 0.305 0.532 -1.732 -0.777 -0.296 RESID 17 (L): 1.179 0.478 0.235 0.026 0.460 0.224 RESID 18 (N): -0.769 -0.313 -0.112 -0.070 0.303 -0.067 RESID 19 (A): -1.600 -0.091 1.152 -0.252 -0.749 -0.186 RESID 20 (G): -2.996 ----- -0.650 0.637 ----- 0.240 RESID 21 (Y): 0.498 -0.008 ----- 1.971 -0.622 -0.136 RESID 22 (P): ----- 0.006 1.595 0.548 -0.403 ----- RESID 23 (E): -1.351 0.206 0.106 -2.087 -0.617 0.189 RESID 24 (G): 0.837 ----- 0.541 -1.816 ----- -0.693 RESID 25 (V): 1.710 -0.263 ----- 0.222 0.058 -0.146 RESID 26 (P): ----- -0.135 -0.472 0.454 -0.054 ----- RESID 27 (G): -0.400 ----- ----- 1.218 ----- 0.102 RESID 28 (P): ----- 0.096 -1.129 -0.352 0.399 ----- RESID 29 (D): -0.748 -0.193 -0.921 -2.050 -0.614 -0.100 RESID 30 (R): -1.551 -0.394 -2.106 2.126 0.279 -0.663 RESID 31 (V): -2.288 -0.036 ----- 0.290 -0.288 0.799 RESID 32 (P): ----- ----- -1.592 -0.821 -0.535 ----- RESID 33 (L): -5.609 -0.004 -0.009 0.296 0.114 -0.236 RESID 34 (L): 1.385 -0.152 ----- 0.613 0.604 -0.184 RESID 35 (A): 0.450 0.035 0.337 0.305 -0.503 0.525 RESID 36 (L): -1.146 -0.208 0.860 0.705 0.809 -0.099 RESID 37 (L): -3.696 -0.032 1.454 0.247 0.573 0.396 RESID 38 (T): 1.761 0.329 -0.796 0.122 1.168 0.209 RESID 39 (R): -2.503 0.127 -0.652 0.105 0.290 -0.418 RESID 40 (R): -0.536 ----- -1.311 -0.980 3.287 -0.226 RESID 41 (L): -1.372 ----- -0.251 -0.780 1.090 0.912 RESID 42 (T): -3.186 0.017 0.228 -0.071 0.569 0.392 RESID 43 (N): 0.454 -0.111 0.523 -0.488 -1.028 0.384 RESID 44 (D): -1.598 0.003 1.414 ----- -0.428 -0.292 RESID 45 (E): 2.346 -0.104 ----- 0.286 0.463 0.185 RESID 46 (I): -1.743 -0.343 ----- 1.799 -0.076 -0.085 RESID 47 (K): -0.409 -0.088 -0.478 0.602 0.332 0.113 RESID 48 (A): -1.999 0.170 ----- -0.105 -0.090 -0.407 RESID 49 (I): 2.047 -0.073 -0.780 1.419 1.735 -0.138 RESID 50 (A): -1.203 -0.051 0.230 0.435 -0.470 0.844 RESID 51 (E): -1.249 -0.234 ----- 0.436 0.139 -0.114 RESID 52 (D): 1.414 -0.131 -0.064 0.653 1.298 -0.196 RESID 53 (L): -2.272 -0.298 0.340 0.186 -0.718 0.590 RESID 54 (E): -0.255 -0.024 0.197 0.070 0.602 -0.113 RESID 55 (K): 0.405 0.020 ----- 0.439 0.482 0.276 RESID 56 (R): -0.376 -0.015 ----- -0.306 -0.593 0.339 RESID 57 (A): ----- 0.009 ----- 0.541 -1.380 ----- RESID 58 (H): ----- -0.186 ----- 1.071 -2.591 ----- RESID 59 (F): -5.473 ----- -0.796 2.331 1.034 -0.617 RESID 60 (D): -4.640 0.287 ----- -3.277 0.259 -0.510 RESID 61 (H): 2.185 -0.190 ----- -0.103 -0.837 0.324 RESID 62 (I): ----- -0.243 -1.354 6.159 1.842 ----- RESID 63 (D): 3.447 0.235 ----- -2.538 -2.126 0.822 RESID 64 (I): ----- -0.454 0.434 -0.673 -2.096 ----- RESID 65 (G): -0.885 ----- 1.149 0.352 ----- 0.472 RESID 66 (V): -0.332 0.110 0.985 0.122 0.280 -0.682 RESID 67 (L): 1.760 0.011 -0.014 0.065 1.747 0.215 RESID 68 (I): 1.114 -0.085 1.130 0.408 0.081 1.053 RESID 69 (T): 3.324 -0.144 -0.443 0.308 0.042 0.120 RESID 70 (Q): 0.486 -0.040 -0.079 0.424 -0.249 0.739 RESID 71 (M): 0.348 -0.327 -1.909 -1.121 0.774 -0.309 RESID 72 (T): 0.379 -0.185 0.014 0.410 -0.103 0.109 RESID 73 (D): 0.934 -0.104 0.791 0.640 -0.995 0.182 RESID 74 (E): 2.013 -0.213 -1.402 -0.030 -0.793 -0.559 RESID 75 (M): -0.356 -0.040 ----- 1.103 0.923 -0.243 RESID 76 (P): ----- 0.149 -1.183 -2.006 -0.514 ----- RESID 77 (R): 1.213 -0.263 ----- 0.344 -1.365 0.955 RESID 78 (E): -1.166 0.004 1.247 -0.648 -0.548 0.133 RESID 79 (E): -2.813 0.023 0.616 0.154 0.257 0.910 RESID 80 (D): 0.815 0.208 -1.339 0.260 1.109 -0.952 RESID 81 (I): -0.557 -0.220 ----- 0.685 0.304 -0.645 RESID 82 (E): -0.613 0.247 -0.989 -1.345 -0.195 0.091 RESID 83 (R): -1.093 -0.043 0.571 0.591 -0.775 -0.450 RESID 84 (V): 0.586 -0.197 -0.105 1.287 -0.000 -0.859 RESID 85 (R): 1.817 -0.277 -0.909 0.946 0.261 0.579 RESID 86 (R): -2.279 -0.218 0.618 0.285 0.575 0.263 RESID 87 (H): -1.977 0.001 0.991 0.300 0.720 -0.195 RESID 88 (L): 1.087 -0.564 1.160 0.421 1.398 0.034 RESID 89 (A): -3.753 0.733 0.808 -1.152 -0.208 0.713 RESID 90 (L): 2.338 0.228 0.263 0.266 0.115 -0.114 RESID 91 (Q): -1.379 0.337 -1.160 -2.178 -2.111 0.057 RESID 92 (G): 2.014 ----- 0.003 -0.783 ----- -0.524 RESID 93 (W): -8.175 ----- ----- 1.533 -1.948 0.072 RESID 94 (P): ----- 0.326 ----- -1.061 0.230 ----- RESID 95 (L): ----- -0.616 -2.061 0.190 1.891 ----- RESID 96 (D): -2.542 0.399 -0.313 -1.229 0.229 -0.200 RESID 97 (D): 2.067 -0.369 ----- 2.524 -4.043 -0.278 RESID 98 (P): ----- -0.297 1.092 0.373 -1.655 ----- RESID 99 (R): 0.547 -0.720 0.613 0.152 -0.409 0.127 RESID 100 (D): 2.622 -0.083 0.891 0.801 -1.641 0.660 RESID 101 (G): -2.272 ----- ----- 0.157 ----- 0.101 RESID 102 (E): -0.449 0.268 ----- -0.670 1.827 -0.198 RESID 103 (E): -3.116 -0.139 ----- 0.820 1.211 0.488 RESID 104 (P): ----- 0.078 0.843 0.419 -0.214 ----- RESID 105 (D): -1.354 -0.068 0.286 0.265 -0.534 0.145 RESID 106 (G): -3.349 ----- 0.841 -0.212 ----- -0.683 RESID 107 (E): 2.086 -0.004 2.010 0.855 -0.038 0.557 RESID 108 (S): 1.929 -0.198 0.756 1.097 0.752 -0.081 RESID 109 (G): 0.408 ----- 1.343 0.672 ----- 0.162 RESID 110 (G): 1.554 ----- ----- -1.271 ----- 0.908 RESID 111 (P): ----- -0.001 -0.111 -0.465 2.170 ----- DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 95 Average Difference: 0.271 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 112 Average Difference: 0.029 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 83 Average Difference: -0.112 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 109 Average Difference: -0.120 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 100 Average Difference: 0.022 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 95 Average Difference: -0.056 +/- 0.447 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.691 -0.261 RESID 2 (P): C 177.600 177.600 176.087 1.513 RESID 2 (P): CA 63.300 63.300 62.613 0.687 RESID 2 (P): CB 32.300 32.300 32.729 -0.429 RESID 3 (G): N 110.000 110.000 107.875 2.125 RESID 3 (G): C 174.200 174.200 172.820 1.380 RESID 3 (G): CA 45.400 45.400 44.753 0.647 RESID 3 (G): H 8.700 8.700 8.725 -0.025 RESID 4 (S): N 115.400 115.400 116.651 -1.251 RESID 4 (S): HA 4.440 4.440 4.722 -0.282 RESID 4 (S): C 174.800 174.800 174.210 0.590 RESID 4 (S): CA 58.400 58.400 57.590 0.810 RESID 4 (S): CB 63.800 63.800 65.588 -1.788 RESID 4 (S): H 8.210 8.210 7.947 0.264 RESID 5 (M): N 122.200 122.200 119.720 2.480 RESID 5 (M): HA 4.510 4.510 4.746 -0.236 RESID 5 (M): CA 55.600 55.600 55.743 -0.143 RESID 5 (M): CB 32.900 32.900 33.952 -1.052 RESID 5 (M): H 8.570 8.570 8.968 -0.398 RESID 6 (V): N 120.000 120.000 117.255 2.745 RESID 6 (V): HA 4.050 4.050 4.194 -0.144 RESID 6 (V): C 175.700 175.700 175.586 0.114 RESID 6 (V): CA 62.700 62.700 61.353 1.347 RESID 6 (V): CB 32.500 32.500 32.340 0.160 RESID 6 (V): H 8.150 8.150 7.981 0.169 RESID 7 (N): N 122.000 122.000 119.059 2.941 RESID 7 (N): HA 4.660 4.660 4.497 0.163 RESID 7 (N): C 175.200 175.200 176.884 -1.684 RESID 7 (N): CA 53.200 53.200 54.355 -1.155 RESID 7 (N): CB 38.900 38.900 38.890 0.010 RESID 7 (N): H 8.010 8.010 8.547 -0.537 RESID 8 (A): N 126.500 126.500 125.407 1.093 RESID 8 (A): C 180.200 180.200 179.430 0.770 RESID 8 (A): CA 55.500 55.500 55.133 0.367 RESID 8 (A): CB 18.400 18.400 18.924 -0.524 RESID 8 (A): H 9.020 9.020 8.919 0.101 RESID 9 (F): N 121.300 121.300 119.617 1.683 RESID 9 (F): HA 4.290 4.290 4.106 0.184 RESID 9 (F): C 177.200 177.200 177.245 -0.045 RESID 9 (F): CA 61.300 61.300 61.761 -0.461 RESID 9 (F): CB 39.200 39.200 39.265 -0.065 RESID 9 (F): H 8.570 8.570 8.731 -0.161 RESID 10 (L): N 117.200 117.200 119.220 -2.020 RESID 10 (L): HA 3.700 3.700 3.840 -0.140 RESID 10 (L): C 179.700 179.700 179.013 0.687 RESID 10 (L): CA 57.600 57.600 57.680 -0.080 RESID 10 (L): CB 40.700 40.700 40.522 0.178 RESID 10 (L): H 8.150 8.150 7.978 0.172 RESID 11 (A): N 121.500 121.500 121.930 -0.430 RESID 11 (A): HA 4.020 4.020 3.876 0.144 RESID 11 (A): C 180.900 180.900 179.492 1.408 RESID 11 (A): CA 55.000 55.000 55.557 -0.557 RESID 11 (A): CB 18.000 18.000 17.977 0.022 RESID 11 (A): H 8.460 8.460 8.692 -0.232 RESID 12 (K): N 120.700 120.700 119.010 1.690 RESID 12 (K): HA 4.050 4.050 4.048 0.002 RESID 12 (K): C 179.700 179.700 178.942 0.758 RESID 12 (K): CA 59.200 59.200 59.294 -0.094 RESID 12 (K): CB 31.600 31.600 32.416 -0.816 RESID 12 (K): H 7.820 7.820 7.490 0.330 RESID 13 (I): N 120.100 120.100 119.695 0.405 RESID 13 (I): HA 3.690 3.690 3.715 -0.025 RESID 13 (I): C 178.100 178.100 178.164 -0.064 RESID 13 (I): CA 63.000 63.000 63.883 -0.883 RESID 13 (I): CB 35.400 35.400 36.563 -1.163 RESID 13 (I): H 7.640 7.640 7.854 -0.214 RESID 14 (A): N 122.700 122.700 122.099 0.601 RESID 14 (A): HA 3.860 3.860 4.014 -0.154 RESID 14 (A): C 179.000 179.000 179.620 -0.620 RESID 14 (A): CA 56.000 56.000 55.324 0.676 RESID 14 (A): CB 18.000 18.000 18.116 -0.116 RESID 14 (A): H 8.680 8.680 8.524 0.156 RESID 15 (A): N 118.700 118.700 121.618 -2.918 RESID 15 (A): HA 4.090 4.090 4.114 -0.024 RESID 15 (A): C 180.400 180.400 179.111 1.289 RESID 15 (A): CA 55.000 55.000 54.848 0.152 RESID 15 (A): CB 17.700 17.700 18.320 -0.619 RESID 15 (A): H 8.070 8.070 8.302 -0.232 RESID 16 (W): N 122.900 122.900 120.936 1.964 RESID 16 (W): HA 4.560 4.560 4.237 0.323 RESID 16 (W): C 178.400 178.400 178.184 0.216 RESID 16 (W): CA 59.600 59.600 61.118 -1.518 RESID 16 (W): CB 28.300 28.300 29.250 -0.950 RESID 16 (W): H 7.820 7.820 8.178 -0.358 RESID 17 (L): N 120.400 120.400 119.096 1.304 RESID 17 (L): HA 3.610 3.610 3.082 0.528 RESID 17 (L): C 179.000 179.000 178.569 0.431 RESID 17 (L): CA 57.900 57.900 57.695 0.205 RESID 17 (L): CB 42.000 42.000 41.422 0.578 RESID 17 (L): H 8.630 8.630 8.429 0.201 RESID 18 (N): N 116.200 116.200 117.290 -1.090 RESID 18 (N): HA 4.310 4.310 4.326 -0.016 RESID 18 (N): C 177.100 177.100 176.632 0.468 RESID 18 (N): CA 55.600 55.600 55.909 -0.309 RESID 18 (N): CB 39.200 39.200 38.833 0.367 RESID 18 (N): H 8.350 8.350 8.288 0.062 RESID 19 (A): N 119.600 119.600 119.492 0.108 RESID 19 (A): HA 4.090 4.090 4.224 -0.134 RESID 19 (A): C 180.100 180.100 178.637 1.463 RESID 19 (A): CA 54.200 54.200 53.906 0.294 RESID 19 (A): CB 17.600 17.600 18.660 -1.060 RESID 19 (A): H 7.920 7.920 7.778 0.142 RESID 20 (G): N 103.500 103.500 105.040 -1.540 RESID 20 (G): C 173.800 173.800 174.019 -0.219 RESID 20 (G): CA 45.800 45.800 45.419 0.381 RESID 20 (G): H 7.700 7.700 7.065 0.635 RESID 21 (Y): N 119.900 119.900 117.745 2.155 RESID 21 (Y): HA 5.170 5.170 5.308 -0.138 RESID 21 (Y): CA 56.400 56.400 54.437 1.963 RESID 21 (Y): CB 37.800 37.800 38.920 -1.121 RESID 21 (Y): H 7.980 7.980 8.154 -0.174 RESID 22 (P): HA 4.500 4.500 4.366 0.134 RESID 22 (P): C 178.700 178.700 176.631 2.069 RESID 22 (P): CA 65.000 65.000 64.472 0.528 RESID 22 (P): CB 32.000 32.000 31.896 0.104 RESID 23 (E): N 116.300 116.300 117.600 -1.300 RESID 23 (E): HA 4.570 4.570 4.317 0.253 RESID 23 (E): C 176.300 176.300 176.170 0.130 RESID 23 (E): CA 54.600 54.600 55.450 -0.850 RESID 23 (E): CB 29.500 29.500 28.454 1.046 RESID 23 (E): H 8.680 8.680 7.820 0.860 RESID 24 (G): N 108.100 108.100 109.005 -0.905 RESID 24 (G): C 173.100 173.100 171.929 1.171 RESID 24 (G): CA 42.900 42.900 44.412 -1.512 RESID 24 (G): H 7.230 7.230 7.521 -0.291 RESID 25 (V): N 121.500 121.500 120.207 1.293 RESID 25 (V): HA 3.590 3.590 4.299 -0.709 RESID 25 (V): CA 59.300 59.300 57.606 1.694 RESID 25 (V): CB 32.100 32.100 34.689 -2.589 RESID 25 (V): H 8.050 8.050 8.020 0.030 RESID 26 (P): HA 4.320 4.320 4.534 -0.214 RESID 26 (P): C 177.600 177.600 177.690 -0.090 RESID 26 (P): CA 62.900 62.900 62.651 0.249 RESID 26 (P): CB 33.100 33.100 32.913 0.187 RESID 27 (G): N 109.000 109.000 108.614 0.386 RESID 27 (G): CA 49.100 49.100 47.749 1.351 RESID 27 (G): H 8.930 8.930 8.782 0.148 RESID 28 (P): HA 4.390 4.390 4.213 0.177 RESID 28 (P): C 175.800 175.800 177.103 -1.303 RESID 28 (P): CA 64.400 64.400 64.862 -0.462 RESID 28 (P): CB 31.900 31.900 31.490 0.410 RESID 29 (D): N 115.000 115.000 115.385 -0.385 RESID 29 (D): HA 4.490 4.490 4.625 -0.135 RESID 29 (D): C 177.000 177.000 177.867 -0.867 RESID 29 (D): CA 53.900 53.900 55.846 -1.946 RESID 29 (D): CB 40.700 40.700 41.415 -0.715 RESID 29 (D): H 7.760 7.760 7.756 0.004 RESID 30 (R): N 119.900 119.900 121.424 -1.524 RESID 30 (R): HA 3.570 3.570 3.944 -0.374 RESID 30 (R): C 176.500 176.500 178.609 -2.109 RESID 30 (R): CA 61.900 61.900 59.725 2.175 RESID 30 (R): CB 30.500 30.500 30.220 0.280 RESID 30 (R): H 7.460 7.460 7.976 -0.516 RESID 31 (V): N 117.600 117.600 120.114 -2.514 RESID 31 (V): HA 3.820 3.820 3.859 -0.039 RESID 31 (V): CA 68.700 68.700 68.380 0.320 RESID 31 (V): CB 28.800 28.800 29.256 -0.456 RESID 31 (V): H 9.080 9.080 8.282 0.798 RESID 32 (P): C 177.000 177.000 178.578 -1.578 RESID 32 (P): CA 65.200 65.200 65.959 -0.759 RESID 32 (P): CB 30.800 30.800 31.319 -0.519 RESID 33 (L): N 115.200 115.200 120.991 -5.791 RESID 33 (L): HA 4.120 4.120 4.104 0.016 RESID 33 (L): C 178.600 178.600 178.425 0.175 RESID 33 (L): CA 58.400 58.400 58.060 0.340 RESID 33 (L): CB 41.500 41.500 41.323 0.177 RESID 33 (L): H 8.010 8.010 8.145 -0.135 RESID 34 (L): N 120.400 120.400 119.092 1.308 RESID 34 (L): HA 3.930 3.930 4.074 -0.144 RESID 34 (L): CA 58.100 58.100 57.590 0.510 RESID 34 (L): CB 40.900 40.900 40.370 0.530 RESID 34 (L): H 8.220 8.220 8.435 -0.215 RESID 35 (A): N 123.100 123.100 123.455 -0.355 RESID 35 (A): HA 4.040 4.040 4.062 -0.022 RESID 35 (A): C 179.500 179.500 179.665 -0.165 RESID 35 (A): CA 55.500 55.500 55.135 0.366 RESID 35 (A): CB 17.900 17.900 18.436 -0.536 RESID 35 (A): H 8.560 8.560 8.250 0.310 RESID 36 (L): N 117.600 117.600 119.558 -1.958 RESID 36 (L): HA 4.120 4.120 4.225 -0.105 RESID 36 (L): C 180.100 180.100 179.462 0.638 RESID 36 (L): CA 58.200 58.200 58.044 0.156 RESID 36 (L): CB 42.800 42.800 41.547 1.253 RESID 36 (L): H 7.850 7.850 8.179 -0.329 RESID 37 (L): N 116.700 116.700 119.256 -2.556 RESID 37 (L): HA 4.100 4.100 4.083 0.017 RESID 37 (L): C 180.100 180.100 179.307 0.793 RESID 37 (L): CA 58.300 58.300 57.963 0.337 RESID 37 (L): CB 42.200 42.200 40.875 1.325 RESID 37 (L): H 8.730 8.730 8.445 0.285 RESID 38 (T): N 110.600 110.600 108.831 1.769 RESID 38 (T): HA 4.440 4.440 4.124 0.316 RESID 38 (T): C 175.100 175.100 176.829 -1.729 RESID 38 (T): CA 64.200 64.200 64.537 -0.337 RESID 38 (T): CB 70.000 70.000 68.531 1.469 RESID 38 (T): H 8.660 8.660 8.542 0.118 RESID 39 (R): N 118.000 118.000 121.844 -3.844 RESID 39 (R): HA 4.280 4.280 4.155 0.125 RESID 39 (R): C 177.300 177.300 177.628 -0.328 RESID 39 (R): CA 58.300 58.300 57.881 0.419 RESID 39 (R): CB 30.200 30.200 29.946 0.254 RESID 39 (R): H 7.180 7.180 7.701 -0.521 RESID 40 (R): N 114.400 114.400 120.060 -5.660 RESID 40 (R): C 174.800 174.800 174.123 0.677 RESID 40 (R): CA 55.300 55.300 55.465 -0.165 RESID 40 (R): CB 34.600 34.600 30.374 4.226 RESID 40 (R): H 7.520 7.520 7.801 -0.281 RESID 41 (L): N 119.400 119.400 121.217 -1.817 RESID 41 (L): C 177.100 177.100 175.989 1.111 RESID 41 (L): CA 53.700 53.700 54.670 -0.970 RESID 41 (L): CB 44.400 44.400 46.089 -1.689 RESID 41 (L): H 8.380 8.380 8.051 0.329 RESID 42 (T): N 112.000 112.000 115.191 -3.191 RESID 42 (T): HA 4.440 4.440 4.639 -0.199 RESID 42 (T): C 175.800 175.800 175.037 0.763 RESID 42 (T): CA 60.500 60.500 60.441 0.059 RESID 42 (T): CB 70.800 70.800 70.751 0.049 RESID 42 (T): H 9.330 9.330 8.411 0.919 RESID 43 (N): N 119.900 119.900 119.962 -0.062 RESID 43 (N): HA 4.250 4.250 4.386 -0.136 RESID 43 (N): C 177.900 177.900 177.279 0.621 RESID 43 (N): CA 56.700 56.700 56.884 -0.184 RESID 43 (N): CB 37.200 37.200 38.176 -0.976 RESID 43 (N): H 9.140 9.140 8.840 0.300 RESID 44 (D): N 118.000 118.000 120.017 -2.017 RESID 44 (D): HA 4.400 4.400 4.382 0.018 RESID 44 (D): C 179.600 179.600 178.476 1.124 RESID 44 (D): CB 40.300 40.300 40.280 0.020 RESID 44 (D): H 8.360 8.360 8.749 -0.389 RESID 45 (E): N 122.600 122.600 120.334 2.266 RESID 45 (E): HA 3.970 3.970 4.088 -0.118 RESID 45 (E): CA 59.400 59.400 59.230 0.171 RESID 45 (E): CB 30.300 30.300 29.815 0.485 RESID 45 (E): H 7.850 7.850 7.692 0.158 RESID 46 (I): N 118.900 118.900 120.629 -1.729 RESID 46 (I): HA 3.430 3.430 3.742 -0.312 RESID 46 (I): CA 66.000 66.000 64.248 1.752 RESID 46 (I): CB 37.700 37.700 37.766 -0.066 RESID 46 (I): H 8.290 8.290 8.257 0.033 RESID 47 (K): N 118.900 118.900 119.514 -0.614 RESID 47 (K): HA 3.870 3.870 3.925 -0.055 RESID 47 (K): C 178.400 178.400 178.819 -0.419 RESID 47 (K): CA 60.300 60.300 59.824 0.476 RESID 47 (K): CB 32.600 32.600 32.218 0.382 RESID 47 (K): H 8.290 8.290 8.176 0.114 RESID 48 (A): N 121.100 121.100 123.029 -1.929 RESID 48 (A): HA 4.170 4.170 3.957 0.213 RESID 48 (A): CA 55.100 55.100 55.316 -0.215 RESID 48 (A): CB 18.000 18.000 18.214 -0.214 RESID 48 (A): H 7.710 7.710 8.089 -0.379 RESID 49 (I): N 119.900 119.900 117.875 2.025 RESID 49 (I): HA 3.650 3.650 3.734 -0.084 RESID 49 (I): C 177.300 177.300 178.148 -0.848 RESID 49 (I): CA 65.000 65.000 63.506 1.494 RESID 49 (I): CB 38.100 38.100 36.513 1.587 RESID 49 (I): H 8.130 8.130 8.296 -0.166 RESID 50 (A): N 122.000 122.000 122.463 -0.463 RESID 50 (A): HA 3.860 3.860 4.034 -0.174 RESID 50 (A): C 179.800 179.800 179.836 -0.036 RESID 50 (A): CA 55.700 55.700 55.356 0.344 RESID 50 (A): CB 17.900 17.900 18.129 -0.229 RESID 50 (A): H 8.730 8.730 7.490 1.240 RESID 51 (E): N 116.900 116.900 118.691 -1.791 RESID 51 (E): HA 4.020 4.020 3.966 0.054 RESID 51 (E): CA 59.400 59.400 59.820 -0.420 RESID 51 (E): CB 29.500 29.500 29.137 0.363 RESID 51 (E): H 8.220 8.220 8.319 -0.099 RESID 52 (D): N 120.300 120.300 119.925 0.375 RESID 52 (D): HA 4.390 4.390 4.460 -0.070 RESID 52 (D): C 178.900 178.900 178.761 0.139 RESID 52 (D): CA 57.500 57.500 57.071 0.429 RESID 52 (D): CB 42.500 42.500 41.160 1.340 RESID 52 (D): H 7.700 7.700 7.988 -0.288 RESID 53 (L): N 118.300 118.300 120.130 -1.830 RESID 53 (L): HA 3.730 3.730 3.942 -0.212 RESID 53 (L): C 179.000 179.000 179.062 -0.062 RESID 53 (L): CA 57.500 57.500 57.685 -0.185 RESID 53 (L): CB 41.100 41.100 41.851 -0.751 RESID 53 (L): H 8.290 8.290 7.589 0.701 RESID 54 (E): N 118.700 118.700 118.943 -0.243 RESID 54 (E): HA 4.220 4.220 3.836 0.384 RESID 54 (E): C 178.200 178.200 177.246 0.954 RESID 54 (E): CA 58.700 58.700 58.515 0.185 RESID 54 (E): CB 29.900 29.900 29.215 0.685 RESID 54 (E): H 8.070 8.070 8.432 -0.362 RESID 55 (K): N 117.700 117.700 117.267 0.433 RESID 55 (K): HA 4.150 4.150 3.980 0.170 RESID 55 (K): CA 58.300 58.300 58.534 -0.234 RESID 55 (K): CB 32.700 32.700 32.466 0.234 RESID 55 (K): H 7.750 7.750 7.371 0.379 RESID 56 (R): N 117.100 117.100 117.331 -0.231 RESID 56 (R): HA 4.270 4.270 4.175 0.095 RESID 56 (R): CA 56.800 56.800 58.004 -1.204 RESID 56 (R): CB 31.000 31.000 31.407 -0.407 RESID 56 (R): H 8.270 8.270 7.333 0.937 RESID 57 (A): HA 4.360 4.360 4.472 -0.112 RESID 57 (A): CA 52.100 52.100 51.926 0.174 RESID 57 (A): CB 19.200 19.200 20.858 -1.658 RESID 58 (H): HA 4.510 4.510 4.575 -0.065 RESID 58 (H): CA 56.200 56.200 55.987 0.213 RESID 58 (H): CB 27.300 27.300 28.234 -0.934 RESID 59 (F): N 120.400 120.400 124.854 -4.454 RESID 59 (F): C 175.500 175.500 175.450 0.050 RESID 59 (F): CA 57.200 57.200 56.896 0.304 RESID 59 (F): CB 39.300 39.300 37.671 1.629 RESID 59 (F): H 7.710 7.710 8.265 -0.555 RESID 60 (D): N 120.800 120.800 121.239 -0.439 RESID 60 (D): HA 4.490 4.490 4.708 -0.218 RESID 60 (D): CA 54.300 54.300 54.637 -0.337 RESID 60 (D): CB 41.100 41.100 39.302 1.798 RESID 60 (D): H 8.180 8.180 8.499 -0.319 RESID 61 (H): N 118.300 118.300 116.684 1.616 RESID 61 (H): HA 4.390 4.390 4.741 -0.351 RESID 61 (H): CA 56.700 56.700 57.232 -0.532 RESID 61 (H): CB 28.800 28.800 32.939 -4.139 RESID 61 (H): H 8.550 8.550 8.261 0.289 RESID 62 (I): HA 4.010 4.010 4.388 -0.379 RESID 62 (I): C 173.800 173.800 174.287 -0.487 RESID 62 (I): CA 66.500 66.500 60.439 6.061 RESID 62 (I): CB 40.100 40.100 38.229 1.871 RESID 63 (D): N 125.100 125.100 121.563 3.537 RESID 63 (D): HA 4.600 4.600 4.399 0.201 RESID 63 (D): CA 52.800 52.800 55.483 -2.683 RESID 63 (D): CB 40.500 40.500 40.953 -0.453 RESID 63 (D): H 8.360 8.360 7.898 0.462 RESID 64 (I): HA 3.670 3.670 3.814 -0.144 RESID 64 (I): C 177.000 177.000 177.154 -0.154 RESID 64 (I): CA 62.100 62.100 63.607 -1.507 RESID 64 (I): CB 36.600 36.600 38.556 -1.956 RESID 65 (G): N 107.600 107.600 106.534 1.066 RESID 65 (G): C 177.000 177.000 176.430 0.570 RESID 65 (G): CA 47.300 47.300 46.715 0.585 RESID 65 (G): H 8.440 8.440 8.285 0.155 RESID 66 (V): N 121.800 121.800 122.951 -1.151 RESID 66 (V): HA 3.760 3.760 3.699 0.061 RESID 66 (V): C 178.500 178.500 177.198 1.302 RESID 66 (V): CA 65.600 65.600 64.516 1.084 RESID 66 (V): CB 32.000 32.000 31.996 0.004 RESID 66 (V): H 7.550 7.550 7.419 0.131 RESID 67 (L): N 120.900 120.900 119.456 1.444 RESID 67 (L): HA 4.070 4.070 4.004 0.066 RESID 67 (L): C 179.000 179.000 179.152 -0.152 RESID 67 (L): CA 57.600 57.600 57.760 -0.160 RESID 67 (L): CB 42.300 42.300 40.379 1.921 RESID 67 (L): H 7.650 7.650 7.502 0.148 RESID 68 (I): N 118.900 118.900 117.870 1.030 RESID 68 (I): HA 3.710 3.710 3.787 -0.077 RESID 68 (I): C 179.500 179.500 178.364 1.136 RESID 68 (I): CA 65.200 65.200 64.830 0.370 RESID 68 (I): CB 37.500 37.500 37.509 -0.009 RESID 68 (I): H 8.580 8.580 7.636 0.944 RESID 69 (T): N 118.100 118.100 114.645 3.455 RESID 69 (T): HA 3.940 3.940 4.069 -0.129 RESID 69 (T): C 176.200 176.200 176.067 0.133 RESID 69 (T): CA 66.600 66.600 66.273 0.327 RESID 69 (T): CB 68.500 68.500 68.416 0.084 RESID 69 (T): H 7.840 7.840 7.809 0.031 RESID 70 (Q): N 121.600 121.600 120.995 0.605 RESID 70 (Q): HA 4.110 4.110 4.121 -0.011 RESID 70 (Q): C 178.100 178.100 178.070 0.030 RESID 70 (Q): CA 59.100 59.100 58.675 0.425 RESID 70 (Q): CB 28.300 28.300 28.703 -0.403 RESID 70 (Q): H 8.100 8.100 7.547 0.553 RESID 71 (M): N 118.700 118.700 117.840 0.860 RESID 71 (M): HA 4.010 4.010 4.338 -0.328 RESID 71 (M): C 176.300 176.300 178.222 -1.922 RESID 71 (M): CA 58.100 58.100 58.919 -0.819 RESID 71 (M): CB 33.600 33.600 32.741 0.859 RESID 71 (M): H 8.350 8.350 8.267 0.083 RESID 72 (T): N 111.600 111.600 111.449 0.151 RESID 72 (T): HA 3.940 3.940 4.140 -0.200 RESID 72 (T): C 175.800 175.800 175.528 0.272 RESID 72 (T): CA 65.300 65.300 64.809 0.491 RESID 72 (T): CB 69.100 69.100 69.208 -0.108 RESID 72 (T): H 7.840 7.840 7.601 0.239 RESID 73 (D): N 121.100 121.100 119.898 1.202 RESID 73 (D): HA 4.530 4.530 4.689 -0.159 RESID 73 (D): C 176.600 176.600 175.756 0.844 RESID 73 (D): CA 56.200 56.200 55.404 0.796 RESID 73 (D): CB 41.400 41.400 42.486 -1.086 RESID 73 (D): H 7.840 7.840 7.694 0.146 RESID 74 (E): N 121.100 121.100 119.338 1.762 RESID 74 (E): HA 4.340 4.340 4.591 -0.251 RESID 74 (E): C 173.800 173.800 175.124 -1.324 RESID 74 (E): CA 55.500 55.500 55.528 -0.028 RESID 74 (E): CB 30.600 30.600 31.361 -0.761 RESID 74 (E): H 7.980 7.980 8.493 -0.513 RESID 75 (M): N 125.800 125.800 125.732 0.068 RESID 75 (M): HA 4.710 4.710 4.850 -0.140 RESID 75 (M): CA 53.800 53.800 54.423 -0.623 RESID 75 (M): CB 31.700 31.700 31.745 -0.045 RESID 75 (M): H 8.380 8.380 8.545 -0.165 RESID 76 (P): HA 4.510 4.510 4.425 0.085 RESID 76 (P): C 175.700 175.700 176.540 -0.840 RESID 76 (P): CA 62.000 62.000 63.433 -1.433 RESID 76 (P): CB 31.800 31.800 32.187 -0.387 RESID 77 (R): N 119.700 119.700 118.680 1.020 RESID 77 (R): HA 4.270 4.270 4.661 -0.391 RESID 77 (R): CA 55.800 55.800 54.800 1.000 RESID 77 (R): CB 30.700 30.700 32.683 -1.983 RESID 77 (R): H 8.940 8.940 7.973 0.967 RESID 78 (E): N 124.700 124.700 124.739 -0.039 RESID 78 (E): HA 3.960 3.960 3.995 -0.035 RESID 78 (E): C 179.000 179.000 178.266 0.734 RESID 78 (E): CA 59.800 59.800 59.756 0.044 RESID 78 (E): CB 29.000 29.000 29.695 -0.695 RESID 78 (E): H 9.170 9.170 8.991 0.179 RESID 79 (E): N 116.800 116.800 120.396 -3.596 RESID 79 (E): HA 4.120 4.120 4.082 0.038 RESID 79 (E): C 179.100 179.100 178.566 0.534 RESID 79 (E): CA 59.700 59.700 59.748 -0.048 RESID 79 (E): CB 29.000 29.000 29.278 -0.278 RESID 79 (E): H 9.660 9.660 8.728 0.932 RESID 80 (D): N 120.000 120.000 117.997 2.003 RESID 80 (D): HA 4.690 4.690 4.446 0.244 RESID 80 (D): C 177.300 177.300 178.745 -1.445 RESID 80 (D): CA 57.400 57.400 57.591 -0.191 RESID 80 (D): CB 41.600 41.600 40.591 1.009 RESID 80 (D): H 7.310 7.310 8.348 -1.038 RESID 81 (I): N 120.100 120.100 119.617 0.483 RESID 81 (I): HA 3.490 3.490 3.724 -0.234 RESID 81 (I): CA 66.300 66.300 65.706 0.594 RESID 81 (I): CB 38.300 38.300 37.973 0.327 RESID 81 (I): H 7.610 7.610 8.104 -0.494 RESID 82 (E): N 118.100 118.100 120.240 -2.140 RESID 82 (E): HA 4.280 4.280 4.065 0.215 RESID 82 (E): C 177.800 177.800 178.678 -0.878 RESID 82 (E): CA 58.000 58.000 59.399 -1.399 RESID 82 (E): CB 28.800 28.800 28.892 -0.092 RESID 82 (E): H 8.550 8.550 8.534 0.016 RESID 83 (R): N 119.900 119.900 120.463 -0.563 RESID 83 (R): HA 4.030 4.030 4.100 -0.070 RESID 83 (R): C 179.400 179.400 178.742 0.658 RESID 83 (R): CA 59.900 59.900 58.961 0.939 RESID 83 (R): CB 29.600 29.600 29.906 -0.306 RESID 83 (R): H 7.590 7.590 8.099 -0.509 RESID 84 (V): N 120.400 120.400 119.607 0.793 RESID 84 (V): HA 3.750 3.750 3.818 -0.068 RESID 84 (V): C 177.400 177.400 177.501 -0.101 RESID 84 (V): CA 66.900 66.900 66.020 0.880 RESID 84 (V): CB 31.900 31.900 31.890 0.010 RESID 84 (V): H 7.550 7.550 8.348 -0.798 RESID 85 (R): N 121.600 121.600 119.582 2.018 RESID 85 (R): HA 4.010 4.010 4.248 -0.238 RESID 85 (R): C 178.100 178.100 178.903 -0.803 RESID 85 (R): CA 60.900 60.900 59.868 1.032 RESID 85 (R): CB 30.200 30.200 29.890 0.310 RESID 85 (R): H 9.090 9.090 8.464 0.626 RESID 86 (R): N 115.600 115.600 118.972 -3.372 RESID 86 (R): HA 3.880 3.880 4.079 -0.199 RESID 86 (R): C 179.000 179.000 178.583 0.417 RESID 86 (R): CA 59.400 59.400 59.089 0.312 RESID 86 (R): CB 30.400 30.400 29.494 0.906 RESID 86 (R): H 8.660 8.660 8.486 0.174 RESID 87 (H): N 118.000 118.000 120.117 -2.117 RESID 87 (H): HA 4.360 4.360 4.306 0.054 RESID 87 (H): C 178.400 178.400 177.646 0.754 RESID 87 (H): CA 59.600 59.600 59.603 -0.003 RESID 87 (H): CB 30.700 30.700 30.030 0.669 RESID 87 (H): H 7.640 7.640 7.882 -0.242 RESID 88 (L): N 119.600 119.600 118.918 0.682 RESID 88 (L): HA 3.580 3.580 4.132 -0.552 RESID 88 (L): C 180.000 180.000 179.008 0.992 RESID 88 (L): CA 57.200 57.200 57.149 0.051 RESID 88 (L): CB 42.600 42.600 41.186 1.414 RESID 88 (L): H 8.650 8.650 8.686 -0.036 RESID 89 (A): N 118.500 118.500 122.646 -4.146 RESID 89 (A): HA 5.360 5.360 4.763 0.597 RESID 89 (A): C 180.400 180.400 180.042 0.358 RESID 89 (A): CA 53.600 53.600 54.696 -1.096 RESID 89 (A): CB 18.100 18.100 18.434 -0.334 RESID 89 (A): H 8.870 8.870 8.327 0.543 RESID 90 (L): N 119.400 119.400 117.788 1.612 RESID 90 (L): HA 4.210 4.210 3.935 0.275 RESID 90 (L): C 179.100 179.100 179.242 -0.142 RESID 90 (L): CA 57.500 57.500 57.177 0.323 RESID 90 (L): CB 41.700 41.700 41.639 0.061 RESID 90 (L): H 7.390 7.390 7.623 -0.233 RESID 91 (Q): N 114.500 114.500 116.586 -2.086 RESID 91 (Q): HA 4.700 4.700 4.243 0.457 RESID 91 (Q): C 175.800 175.800 177.059 -1.259 RESID 91 (Q): CA 54.500 54.500 57.079 -2.579 RESID 91 (Q): CB 28.100 28.100 29.901 -1.802 RESID 91 (Q): H 7.810 7.810 7.753 0.057 RESID 92 (G): N 107.900 107.900 105.111 2.789 RESID 92 (G): C 172.100 172.100 172.079 0.021 RESID 92 (G): CA 44.000 44.000 45.459 -1.459 RESID 92 (G): H 7.710 7.710 8.311 -0.601 RESID 93 (W): N 114.200 114.200 121.351 -7.151 RESID 93 (W): CA 56.000 56.000 54.784 1.216 RESID 93 (W): CB 29.200 29.200 31.979 -2.779 RESID 93 (W): H 8.450 8.450 8.569 -0.119 RESID 94 (P): HA 4.460 4.460 4.217 0.243 RESID 94 (P): CA 62.800 62.800 63.690 -0.890 RESID 94 (P): CB 31.600 31.600 31.259 0.341 RESID 95 (L): HA 3.500 3.500 4.174 -0.674 RESID 95 (L): C 175.000 175.000 177.557 -2.557 RESID 95 (L): CA 56.100 56.100 56.352 -0.252 RESID 95 (L): CB 42.100 42.100 40.705 1.395 RESID 96 (D): N 114.000 114.000 118.889 -4.889 RESID 96 (D): HA 4.950 4.950 4.748 0.202 RESID 96 (D): C 175.800 175.800 175.537 0.263 RESID 96 (D): CA 54.000 54.000 54.349 -0.349 RESID 96 (D): CB 41.900 41.900 42.190 -0.290 RESID 96 (D): H 7.230 7.230 7.573 -0.343 RESID 97 (D): N 123.200 123.200 121.420 1.780 RESID 97 (D): HA 4.610 4.610 5.148 -0.538 RESID 97 (D): CA 53.500 53.500 52.171 1.329 RESID 97 (D): CB 38.700 38.700 42.476 -3.776 RESID 97 (D): H 7.420 7.420 7.717 -0.297 RESID 98 (P): HA 4.290 4.290 4.669 -0.379 RESID 98 (P): C 177.500 177.500 176.244 1.256 RESID 98 (P): CA 62.700 62.700 62.665 0.035 RESID 98 (P): CB 31.900 31.900 33.113 -1.213 RESID 99 (R): N 121.300 121.300 122.595 -1.295 RESID 99 (R): HA 3.710 3.710 4.491 -0.781 RESID 99 (R): C 176.500 176.500 175.702 0.798 RESID 99 (R): CA 56.100 56.100 57.077 -0.977 RESID 99 (R): CB 30.500 30.500 31.750 -1.250 RESID 99 (R): H 8.390 8.390 8.570 -0.180 RESID 100 (D): N 119.600 119.600 118.421 1.179 RESID 100 (D): HA 4.500 4.500 4.752 -0.252 RESID 100 (D): C 177.000 177.000 175.656 1.344 RESID 100 (D): CA 54.700 54.700 53.821 0.879 RESID 100 (D): CB 40.900 40.900 41.840 -0.940 RESID 100 (D): H 8.260 8.260 7.843 0.417 RESID 101 (G): N 109.300 109.300 109.132 0.168 RESID 101 (G): CA 45.400 45.400 44.234 1.166 RESID 101 (G): H 8.450 8.450 7.836 0.614 RESID 102 (E): N 119.800 119.800 121.641 -1.841 RESID 102 (E): HA 4.310 4.310 4.162 0.148 RESID 102 (E): CA 56.000 56.000 56.212 -0.213 RESID 102 (E): CB 30.500 30.500 29.292 1.208 RESID 102 (E): H 8.140 8.140 7.823 0.317 RESID 103 (E): N 123.000 123.000 126.583 -3.583 RESID 103 (E): HA 4.560 4.560 4.405 0.155 RESID 103 (E): CA 54.300 54.300 54.556 -0.256 RESID 103 (E): CB 29.600 29.600 29.503 0.097 RESID 103 (E): H 8.580 8.580 8.317 0.263 RESID 104 (P): HA 4.480 4.480 4.351 0.129 RESID 104 (P): C 176.800 176.800 176.088 0.712 RESID 104 (P): CA 63.400 63.400 62.745 0.655 RESID 104 (P): CB 32.100 32.100 32.402 -0.302 RESID 105 (D): N 120.400 120.400 121.524 -1.124 RESID 105 (D): HA 4.580 4.580 4.428 0.152 RESID 105 (D): C 177.100 177.100 176.560 0.540 RESID 105 (D): CA 54.300 54.300 55.173 -0.873 RESID 105 (D): CB 41.400 41.400 41.229 0.171 RESID 105 (D): H 8.500 8.500 8.451 0.049 RESID 106 (G): N 109.300 109.300 112.097 -2.797 RESID 106 (G): C 174.600 174.600 172.942 1.658 RESID 106 (G): CA 45.400 45.400 45.025 0.375 RESID 106 (G): H 8.360 8.360 8.175 0.185 RESID 107 (E): N 120.400 120.400 120.287 0.113 RESID 107 (E): HA 4.340 4.340 4.574 -0.234 RESID 107 (E): C 177.100 177.100 176.212 0.888 RESID 107 (E): CA 56.500 56.500 56.304 0.196 RESID 107 (E): CB 30.200 30.200 31.018 -0.818 RESID 107 (E): H 8.410 8.410 8.577 -0.167 RESID 108 (S): N 116.600 116.600 121.671 -5.071 RESID 108 (S): HA 4.450 4.450 4.517 -0.067 RESID 108 (S): C 175.300 175.300 175.206 0.094 RESID 108 (S): CA 58.700 58.700 58.075 0.625 RESID 108 (S): CB 63.800 63.800 62.803 0.997 RESID 108 (S): H 8.460 8.460 8.786 -0.326 RESID 109 (G): N 110.800 110.800 113.111 -2.311 RESID 109 (G): C 174.500 174.500 173.898 0.602 RESID 109 (G): CA 45.300 45.300 44.927 0.373 RESID 109 (G): H 8.500 8.500 8.394 0.106 RESID 110 (G): N 108.800 108.800 111.078 -2.278 RESID 110 (G): CA 44.400 44.400 45.398 -0.997 RESID 110 (G): H 8.140 8.140 7.501 0.639 RESID 111 (P): HA 4.610 4.610 4.558 0.052 RESID 111 (P): C 176.000 176.000 176.173 -0.173 RESID 111 (P): CA 62.600 62.600 63.445 -0.845 RESID 111 (P): CB 34.600 34.600 32.374 2.226 N HA C CA CB H RESID 3 (G): 2.125 ----- 1.380 0.647 ----- -0.025 RESID 4 (S): -1.251 -0.282 0.590 0.810 -1.788 0.264 RESID 5 (M): 2.480 -0.236 ----- -0.143 -1.052 -0.398 RESID 6 (V): 2.745 -0.144 0.114 1.347 0.160 0.169 RESID 7 (N): 2.941 0.163 -1.684 -1.155 0.010 -0.537 RESID 8 (A): 1.093 ----- 0.770 0.367 -0.524 0.101 RESID 9 (F): 1.683 0.184 -0.045 -0.461 -0.065 -0.161 RESID 10 (L): -2.020 -0.140 0.687 -0.080 0.178 0.172 RESID 11 (A): -0.430 0.144 1.408 -0.557 0.022 -0.232 RESID 12 (K): 1.690 0.002 0.758 -0.094 -0.816 0.330 RESID 13 (I): 0.405 -0.025 -0.064 -0.883 -1.163 -0.214 RESID 14 (A): 0.601 -0.154 -0.620 0.676 -0.116 0.156 RESID 15 (A): -2.918 -0.024 1.289 0.152 -0.619 -0.232 RESID 16 (W): 1.964 0.323 0.216 -1.518 -0.950 -0.358 RESID 17 (L): 1.304 0.528 0.431 0.205 0.578 0.201 RESID 18 (N): -1.090 -0.016 0.468 -0.309 0.367 0.062 RESID 19 (A): 0.108 -0.134 1.463 0.294 -1.060 0.142 RESID 20 (G): -1.540 ----- -0.219 0.381 ----- 0.635 RESID 21 (Y): 2.155 -0.138 ----- 1.963 -1.121 -0.174 RESID 22 (P): ----- 0.134 2.069 0.528 0.104 ----- RESID 23 (E): -1.300 0.253 0.130 -0.850 1.046 0.860 RESID 24 (G): -0.905 ----- 1.171 -1.512 ----- -0.291 RESID 25 (V): 1.293 -0.709 ----- 1.694 -2.589 0.030 RESID 26 (P): ----- -0.214 -0.090 0.249 0.187 ----- RESID 27 (G): 0.386 ----- ----- 1.351 ----- 0.148 RESID 28 (P): ----- 0.177 -1.303 -0.462 0.410 ----- RESID 29 (D): -0.385 -0.135 -0.867 -1.946 -0.715 0.004 RESID 30 (R): -1.524 -0.374 -2.109 2.175 0.280 -0.516 RESID 31 (V): -2.514 -0.039 ----- 0.320 -0.456 0.798 RESID 32 (P): ----- ----- -1.578 -0.759 -0.519 ----- RESID 33 (L): -5.791 0.016 0.175 0.340 0.177 -0.135 RESID 34 (L): 1.308 -0.144 ----- 0.510 0.530 -0.215 RESID 35 (A): -0.355 -0.022 -0.165 0.366 -0.536 0.310 RESID 36 (L): -1.958 -0.105 0.638 0.156 1.253 -0.329 RESID 37 (L): -2.556 0.017 0.793 0.337 1.325 0.285 RESID 38 (T): 1.769 0.316 -1.729 -0.337 1.469 0.118 RESID 39 (R): -3.844 0.125 -0.328 0.419 0.254 -0.521 RESID 40 (R): -5.660 ----- 0.677 -0.165 4.226 -0.281 RESID 41 (L): -1.817 ----- 1.111 -0.970 -1.689 0.329 RESID 42 (T): -3.191 -0.199 0.763 0.059 0.049 0.919 RESID 43 (N): -0.062 -0.136 0.621 -0.184 -0.976 0.300 RESID 44 (D): -2.017 0.018 1.124 ----- 0.020 -0.389 RESID 45 (E): 2.266 -0.118 ----- 0.171 0.485 0.158 RESID 46 (I): -1.729 -0.312 ----- 1.752 -0.066 0.033 RESID 47 (K): -0.614 -0.055 -0.419 0.476 0.382 0.114 RESID 48 (A): -1.929 0.213 ----- -0.215 -0.214 -0.379 RESID 49 (I): 2.025 -0.084 -0.848 1.494 1.587 -0.166 RESID 50 (A): -0.463 -0.174 -0.036 0.344 -0.229 1.240 RESID 51 (E): -1.791 0.054 ----- -0.420 0.363 -0.099 RESID 52 (D): 0.375 -0.070 0.139 0.429 1.340 -0.288 RESID 53 (L): -1.830 -0.212 -0.062 -0.185 -0.751 0.701 RESID 54 (E): -0.243 0.384 0.954 0.185 0.685 -0.362 RESID 55 (K): 0.433 0.170 ----- -0.234 0.234 0.379 RESID 56 (R): -0.231 0.095 ----- -1.204 -0.407 0.937 RESID 57 (A): ----- -0.112 ----- 0.174 -1.658 ----- RESID 58 (H): ----- -0.065 ----- 0.213 -0.934 ----- RESID 59 (F): -4.454 ----- 0.050 0.304 1.629 -0.555 RESID 60 (D): -0.439 -0.218 ----- -0.337 1.798 -0.319 RESID 61 (H): 1.616 -0.351 ----- -0.532 -4.139 0.289 RESID 62 (I): ----- -0.379 -0.487 6.061 1.871 ----- RESID 63 (D): 3.537 0.201 ----- -2.683 -0.453 0.462 RESID 64 (I): ----- -0.144 -0.154 -1.507 -1.956 ----- RESID 65 (G): 1.066 ----- 0.570 0.585 ----- 0.155 RESID 66 (V): -1.151 0.061 1.302 1.084 0.004 0.131 RESID 67 (L): 1.444 0.066 -0.152 -0.160 1.921 0.148 RESID 68 (I): 1.030 -0.077 1.136 0.370 -0.009 0.944 RESID 69 (T): 3.455 -0.129 0.133 0.327 0.084 0.031 RESID 70 (Q): 0.605 -0.011 0.030 0.425 -0.403 0.553 RESID 71 (M): 0.860 -0.328 -1.922 -0.819 0.859 0.083 RESID 72 (T): 0.151 -0.200 0.272 0.491 -0.108 0.239 RESID 73 (D): 1.202 -0.159 0.844 0.796 -1.086 0.146 RESID 74 (E): 1.762 -0.251 -1.324 -0.028 -0.761 -0.513 RESID 75 (M): 0.068 -0.140 ----- -0.623 -0.045 -0.165 RESID 76 (P): ----- 0.085 -0.840 -1.433 -0.387 ----- RESID 77 (R): 1.020 -0.391 ----- 1.000 -1.983 0.967 RESID 78 (E): -0.039 -0.035 0.734 0.044 -0.695 0.179 RESID 79 (E): -3.596 0.038 0.534 -0.048 -0.278 0.932 RESID 80 (D): 2.003 0.244 -1.445 -0.191 1.009 -1.038 RESID 81 (I): 0.483 -0.234 ----- 0.594 0.327 -0.494 RESID 82 (E): -2.140 0.215 -0.878 -1.399 -0.092 0.016 RESID 83 (R): -0.563 -0.070 0.658 0.939 -0.306 -0.509 RESID 84 (V): 0.793 -0.068 -0.101 0.880 0.010 -0.798 RESID 85 (R): 2.018 -0.238 -0.803 1.032 0.310 0.626 RESID 86 (R): -3.372 -0.199 0.417 0.312 0.906 0.174 RESID 87 (H): -2.117 0.054 0.754 -0.003 0.669 -0.242 RESID 88 (L): 0.682 -0.552 0.992 0.051 1.414 -0.036 RESID 89 (A): -4.146 0.597 0.358 -1.096 -0.334 0.543 RESID 90 (L): 1.612 0.275 -0.142 0.323 0.061 -0.233 RESID 91 (Q): -2.086 0.457 -1.259 -2.579 -1.802 0.057 RESID 92 (G): 2.789 ----- 0.021 -1.459 ----- -0.601 RESID 93 (W): -7.151 ----- ----- 1.216 -2.779 -0.119 RESID 94 (P): ----- 0.243 ----- -0.890 0.341 ----- RESID 95 (L): ----- -0.674 -2.557 -0.252 1.395 ----- RESID 96 (D): -4.889 0.202 0.263 -0.349 -0.290 -0.343 RESID 97 (D): 1.780 -0.538 ----- 1.329 -3.776 -0.297 RESID 98 (P): ----- -0.379 1.256 0.035 -1.213 ----- RESID 99 (R): -1.295 -0.781 0.798 -0.977 -1.250 -0.180 RESID 100 (D): 1.179 -0.252 1.344 0.879 -0.940 0.417 RESID 101 (G): 0.168 ----- ----- 1.166 ----- 0.614 RESID 102 (E): -1.841 0.148 ----- -0.213 1.208 0.317 RESID 103 (E): -3.583 0.155 ----- -0.256 0.097 0.263 RESID 104 (P): ----- 0.129 0.712 0.655 -0.302 ----- RESID 105 (D): -1.124 0.152 0.540 -0.873 0.171 0.049 RESID 106 (G): -2.797 ----- 1.658 0.375 ----- 0.185 RESID 107 (E): 0.113 -0.234 0.888 0.196 -0.818 -0.167 RESID 108 (S): -5.071 -0.067 0.094 0.625 0.997 -0.326 RESID 109 (G): -2.311 ----- 0.602 0.373 ----- 0.106 RESID 110 (G): -2.278 ----- ----- -0.997 ----- 0.639 RESID 111 (P): ----- 0.052 -0.173 -0.845 2.226 ----- DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 95 Average Difference: 0.482 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 112 Average Difference: 0.031 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 83 Average Difference: -0.169 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 109 Average Difference: -0.078 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 100 Average Difference: 0.106 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 95 Average Difference: -0.062 +/- 0.431 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.713 -0.283 RESID 2 (P): C 177.600 177.600 176.737 0.863 RESID 2 (P): CA 63.300 63.300 62.502 0.798 RESID 2 (P): CB 32.300 32.300 32.706 -0.407 RESID 3 (G): N 110.000 110.000 106.918 3.082 RESID 3 (G): C 174.200 174.200 173.226 0.974 RESID 3 (G): CA 45.400 45.400 45.152 0.248 RESID 3 (G): H 8.700 8.700 8.138 0.562 RESID 4 (S): N 115.400 115.400 115.766 -0.366 RESID 4 (S): HA 4.440 4.440 4.158 0.282 RESID 4 (S): C 174.800 174.800 175.359 -0.559 RESID 4 (S): CA 58.400 58.400 59.209 -0.809 RESID 4 (S): CB 63.800 63.800 62.308 1.492 RESID 4 (S): H 8.210 8.210 8.576 -0.366 RESID 5 (M): N 122.200 122.200 115.608 6.592 RESID 5 (M): HA 4.510 4.510 4.257 0.253 RESID 5 (M): CA 55.600 55.600 57.657 -2.057 RESID 5 (M): CB 32.900 32.900 32.845 0.055 RESID 5 (M): H 8.570 8.570 7.961 0.609 RESID 6 (V): N 120.000 120.000 115.602 4.398 RESID 6 (V): HA 4.050 4.050 3.977 0.073 RESID 6 (V): C 175.700 175.700 175.873 -0.173 RESID 6 (V): CA 62.700 62.700 61.871 0.829 RESID 6 (V): CB 32.500 32.500 32.194 0.306 RESID 6 (V): H 8.150 8.150 7.437 0.713 RESID 7 (N): N 122.000 122.000 118.232 3.768 RESID 7 (N): HA 4.660 4.660 4.574 0.086 RESID 7 (N): C 175.200 175.200 176.930 -1.730 RESID 7 (N): CA 53.200 53.200 54.034 -0.834 RESID 7 (N): CB 38.900 38.900 39.581 -0.681 RESID 7 (N): H 8.010 8.010 8.280 -0.270 RESID 8 (A): N 126.500 126.500 124.787 1.713 RESID 8 (A): C 180.200 180.200 179.486 0.714 RESID 8 (A): CA 55.500 55.500 55.241 0.259 RESID 8 (A): CB 18.400 18.400 18.753 -0.353 RESID 8 (A): H 9.020 9.020 8.686 0.334 RESID 9 (F): N 121.300 121.300 119.447 1.853 RESID 9 (F): HA 4.290 4.290 4.082 0.208 RESID 9 (F): C 177.200 177.200 177.309 -0.109 RESID 9 (F): CA 61.300 61.300 62.109 -0.809 RESID 9 (F): CB 39.200 39.200 38.975 0.225 RESID 9 (F): H 8.570 8.570 7.875 0.695 RESID 10 (L): N 117.200 117.200 119.198 -1.998 RESID 10 (L): HA 3.700 3.700 4.085 -0.385 RESID 10 (L): C 179.700 179.700 179.292 0.408 RESID 10 (L): CA 57.600 57.600 58.019 -0.419 RESID 10 (L): CB 40.700 40.700 40.616 0.084 RESID 10 (L): H 8.150 8.150 8.037 0.113 RESID 11 (A): N 121.500 121.500 121.800 -0.300 RESID 11 (A): HA 4.020 4.020 3.935 0.085 RESID 11 (A): C 180.900 180.900 179.529 1.371 RESID 11 (A): CA 55.000 55.000 55.484 -0.484 RESID 11 (A): CB 18.000 18.000 18.072 -0.072 RESID 11 (A): H 8.460 8.460 8.621 -0.161 RESID 12 (K): N 120.700 120.700 119.562 1.138 RESID 12 (K): HA 4.050 4.050 4.040 0.010 RESID 12 (K): C 179.700 179.700 178.743 0.957 RESID 12 (K): CA 59.200 59.200 58.700 0.500 RESID 12 (K): CB 31.600 31.600 31.884 -0.284 RESID 12 (K): H 7.820 7.820 7.856 -0.036 RESID 13 (I): N 120.100 120.100 119.461 0.639 RESID 13 (I): HA 3.690 3.690 3.848 -0.158 RESID 13 (I): C 178.100 178.100 178.216 -0.116 RESID 13 (I): CA 63.000 63.000 64.035 -1.035 RESID 13 (I): CB 35.400 35.400 36.698 -1.298 RESID 13 (I): H 7.640 7.640 7.969 -0.329 RESID 14 (A): N 122.700 122.700 122.242 0.458 RESID 14 (A): HA 3.860 3.860 3.990 -0.130 RESID 14 (A): C 179.000 179.000 179.604 -0.604 RESID 14 (A): CA 56.000 56.000 55.473 0.527 RESID 14 (A): CB 18.000 18.000 18.065 -0.065 RESID 14 (A): H 8.680 8.680 8.426 0.254 RESID 15 (A): N 118.700 118.700 121.917 -3.217 RESID 15 (A): HA 4.090 4.090 4.071 0.019 RESID 15 (A): C 180.400 180.400 178.905 1.495 RESID 15 (A): CA 55.000 55.000 54.788 0.212 RESID 15 (A): CB 17.700 17.700 18.453 -0.753 RESID 15 (A): H 8.070 8.070 8.081 -0.011 RESID 16 (W): N 122.900 122.900 121.342 1.558 RESID 16 (W): HA 4.560 4.560 4.258 0.302 RESID 16 (W): C 178.400 178.400 178.019 0.381 RESID 16 (W): CA 59.600 59.600 61.368 -1.768 RESID 16 (W): CB 28.300 28.300 29.094 -0.794 RESID 16 (W): H 7.820 7.820 8.299 -0.479 RESID 17 (L): N 120.400 120.400 118.992 1.408 RESID 17 (L): HA 3.610 3.610 3.170 0.440 RESID 17 (L): C 179.000 179.000 178.744 0.256 RESID 17 (L): CA 57.900 57.900 57.781 0.120 RESID 17 (L): CB 42.000 42.000 41.550 0.450 RESID 17 (L): H 8.630 8.630 8.570 0.060 RESID 18 (N): N 116.200 116.200 117.181 -0.981 RESID 18 (N): HA 4.310 4.310 4.572 -0.262 RESID 18 (N): C 177.100 177.100 177.192 -0.092 RESID 18 (N): CA 55.600 55.600 55.833 -0.233 RESID 18 (N): CB 39.200 39.200 38.918 0.282 RESID 18 (N): H 8.350 8.350 8.289 0.061 RESID 19 (A): N 119.600 119.600 120.858 -1.258 RESID 19 (A): HA 4.090 4.090 4.257 -0.167 RESID 19 (A): C 180.100 180.100 178.872 1.228 RESID 19 (A): CA 54.200 54.200 54.175 0.025 RESID 19 (A): CB 17.600 17.600 18.470 -0.870 RESID 19 (A): H 7.920 7.920 8.210 -0.290 RESID 20 (G): N 103.500 103.500 105.617 -2.117 RESID 20 (G): C 173.800 173.800 173.651 0.149 RESID 20 (G): CA 45.800 45.800 45.195 0.605 RESID 20 (G): H 7.700 7.700 7.327 0.373 RESID 21 (Y): N 119.900 119.900 118.251 1.649 RESID 21 (Y): HA 5.170 5.170 4.867 0.303 RESID 21 (Y): CA 56.400 56.400 55.360 1.040 RESID 21 (Y): CB 37.800 37.800 39.083 -1.283 RESID 21 (Y): H 7.980 7.980 7.999 -0.019 RESID 22 (P): HA 4.500 4.500 4.461 0.039 RESID 22 (P): C 178.700 178.700 177.003 1.697 RESID 22 (P): CA 65.000 65.000 64.091 0.909 RESID 22 (P): CB 32.000 32.000 32.366 -0.366 RESID 23 (E): N 116.300 116.300 116.677 -0.377 RESID 23 (E): HA 4.570 4.570 4.362 0.208 RESID 23 (E): C 176.300 176.300 176.059 0.241 RESID 23 (E): CA 54.600 54.600 55.730 -1.130 RESID 23 (E): CB 29.500 29.500 29.564 -0.063 RESID 23 (E): H 8.680 8.680 8.061 0.619 RESID 24 (G): N 108.100 108.100 108.182 -0.082 RESID 24 (G): C 173.100 173.100 172.889 0.211 RESID 24 (G): CA 42.900 42.900 44.310 -1.410 RESID 24 (G): H 7.230 7.230 7.283 -0.053 RESID 25 (V): N 121.500 121.500 120.730 0.770 RESID 25 (V): HA 3.590 3.590 3.803 -0.213 RESID 25 (V): CA 59.300 59.300 58.754 0.546 RESID 25 (V): CB 32.100 32.100 32.313 -0.213 RESID 25 (V): H 8.050 8.050 8.079 -0.029 RESID 26 (P): HA 4.320 4.320 4.398 -0.078 RESID 26 (P): C 177.600 177.600 177.879 -0.279 RESID 26 (P): CA 62.900 62.900 62.513 0.387 RESID 26 (P): CB 33.100 33.100 33.020 0.080 RESID 27 (G): N 109.000 109.000 109.388 -0.388 RESID 27 (G): CA 49.100 49.100 47.608 1.492 RESID 27 (G): H 8.930 8.930 8.814 0.116 RESID 28 (P): HA 4.390 4.390 4.275 0.115 RESID 28 (P): C 175.800 175.800 176.194 -0.394 RESID 28 (P): CA 64.400 64.400 64.142 0.258 RESID 28 (P): CB 31.900 31.900 31.330 0.570 RESID 29 (D): N 115.000 115.000 118.782 -3.782 RESID 29 (D): HA 4.490 4.490 4.801 -0.311 RESID 29 (D): C 177.000 177.000 178.058 -1.058 RESID 29 (D): CA 53.900 53.900 55.922 -2.022 RESID 29 (D): CB 40.700 40.700 41.492 -0.792 RESID 29 (D): H 7.760 7.760 7.885 -0.125 RESID 30 (R): N 119.900 119.900 122.009 -2.109 RESID 30 (R): HA 3.570 3.570 3.941 -0.371 RESID 30 (R): C 176.500 176.500 178.473 -1.973 RESID 30 (R): CA 61.900 61.900 60.059 1.841 RESID 30 (R): CB 30.500 30.500 30.352 0.148 RESID 30 (R): H 7.460 7.460 8.164 -0.704 RESID 31 (V): N 117.600 117.600 119.796 -2.196 RESID 31 (V): HA 3.820 3.820 3.845 -0.025 RESID 31 (V): CA 68.700 68.700 68.563 0.137 RESID 31 (V): CB 28.800 28.800 29.370 -0.570 RESID 31 (V): H 9.080 9.080 8.214 0.866 RESID 32 (P): C 177.000 177.000 178.673 -1.673 RESID 32 (P): CA 65.200 65.200 65.885 -0.685 RESID 32 (P): CB 30.800 30.800 31.167 -0.367 RESID 33 (L): N 115.200 115.200 121.048 -5.848 RESID 33 (L): HA 4.120 4.120 4.113 0.007 RESID 33 (L): C 178.600 178.600 178.515 0.085 RESID 33 (L): CA 58.400 58.400 58.072 0.328 RESID 33 (L): CB 41.500 41.500 41.318 0.182 RESID 33 (L): H 8.010 8.010 8.005 0.005 RESID 34 (L): N 120.400 120.400 119.042 1.358 RESID 34 (L): HA 3.930 3.930 4.067 -0.137 RESID 34 (L): CA 58.100 58.100 57.565 0.535 RESID 34 (L): CB 40.900 40.900 40.219 0.681 RESID 34 (L): H 8.220 8.220 8.330 -0.110 RESID 35 (A): N 123.100 123.100 122.939 0.161 RESID 35 (A): HA 4.040 4.040 4.013 0.027 RESID 35 (A): C 179.500 179.500 179.891 -0.391 RESID 35 (A): CA 55.500 55.500 55.254 0.246 RESID 35 (A): CB 17.900 17.900 18.294 -0.394 RESID 35 (A): H 8.560 8.560 8.087 0.473 RESID 36 (L): N 117.600 117.600 119.321 -1.721 RESID 36 (L): HA 4.120 4.120 4.291 -0.171 RESID 36 (L): C 180.100 180.100 179.364 0.736 RESID 36 (L): CA 58.200 58.200 57.733 0.466 RESID 36 (L): CB 42.800 42.800 41.630 1.170 RESID 36 (L): H 7.850 7.850 8.148 -0.298 RESID 37 (L): N 116.700 116.700 120.327 -3.627 RESID 37 (L): HA 4.100 4.100 4.135 -0.035 RESID 37 (L): C 180.100 180.100 178.833 1.267 RESID 37 (L): CA 58.300 58.300 58.175 0.125 RESID 37 (L): CB 42.200 42.200 41.635 0.565 RESID 37 (L): H 8.730 8.730 8.387 0.343 RESID 38 (T): N 110.600 110.600 108.360 2.240 RESID 38 (T): HA 4.440 4.440 4.109 0.331 RESID 38 (T): C 175.100 175.100 175.832 -0.732 RESID 38 (T): CA 64.200 64.200 64.074 0.126 RESID 38 (T): CB 70.000 70.000 68.843 1.157 RESID 38 (T): H 8.660 8.660 8.316 0.344 RESID 39 (R): N 118.000 118.000 120.397 -2.397 RESID 39 (R): HA 4.280 4.280 4.126 0.154 RESID 39 (R): C 177.300 177.300 177.943 -0.643 RESID 39 (R): CA 58.300 58.300 58.492 -0.192 RESID 39 (R): CB 30.200 30.200 30.408 -0.208 RESID 39 (R): H 7.180 7.180 7.516 -0.337 RESID 40 (R): N 114.400 114.400 115.371 -0.971 RESID 40 (R): C 174.800 174.800 175.727 -0.927 RESID 40 (R): CA 55.300 55.300 55.970 -0.670 RESID 40 (R): CB 34.600 34.600 31.342 3.258 RESID 40 (R): H 7.520 7.520 7.673 -0.153 RESID 41 (L): N 119.400 119.400 120.453 -1.053 RESID 41 (L): C 177.100 177.100 177.131 -0.031 RESID 41 (L): CA 53.700 53.700 54.243 -0.543 RESID 41 (L): CB 44.400 44.400 43.663 0.738 RESID 41 (L): H 8.380 8.380 7.335 1.045 RESID 42 (T): N 112.000 112.000 114.019 -2.019 RESID 42 (T): HA 4.440 4.440 4.310 0.130 RESID 42 (T): C 175.800 175.800 175.361 0.439 RESID 42 (T): CA 60.500 60.500 61.185 -0.685 RESID 42 (T): CB 70.800 70.800 70.291 0.509 RESID 42 (T): H 9.330 9.330 8.947 0.383 RESID 43 (N): N 119.900 119.900 120.289 -0.389 RESID 43 (N): HA 4.250 4.250 4.429 -0.179 RESID 43 (N): C 177.900 177.900 177.096 0.804 RESID 43 (N): CA 56.700 56.700 56.759 -0.059 RESID 43 (N): CB 37.200 37.200 38.167 -0.967 RESID 43 (N): H 9.140 9.140 8.864 0.276 RESID 44 (D): N 118.000 118.000 119.139 -1.139 RESID 44 (D): HA 4.400 4.400 4.412 -0.012 RESID 44 (D): C 179.600 179.600 178.498 1.102 RESID 44 (D): CB 40.300 40.300 40.468 -0.168 RESID 44 (D): H 8.360 8.360 8.705 -0.345 RESID 45 (E): N 122.600 122.600 120.656 1.944 RESID 45 (E): HA 3.970 3.970 4.069 -0.099 RESID 45 (E): CA 59.400 59.400 59.114 0.286 RESID 45 (E): CB 30.300 30.300 29.765 0.535 RESID 45 (E): H 7.850 7.850 7.671 0.179 RESID 46 (I): N 118.900 118.900 120.536 -1.636 RESID 46 (I): HA 3.430 3.430 3.765 -0.335 RESID 46 (I): CA 66.000 66.000 64.216 1.784 RESID 46 (I): CB 37.700 37.700 37.739 -0.039 RESID 46 (I): H 8.290 8.290 8.251 0.039 RESID 47 (K): N 118.900 118.900 119.650 -0.750 RESID 47 (K): HA 3.870 3.870 3.892 -0.022 RESID 47 (K): C 178.400 178.400 178.883 -0.483 RESID 47 (K): CA 60.300 60.300 59.908 0.392 RESID 47 (K): CB 32.600 32.600 32.148 0.452 RESID 47 (K): H 8.290 8.290 8.132 0.158 RESID 48 (A): N 121.100 121.100 122.257 -1.157 RESID 48 (A): HA 4.170 4.170 3.993 0.177 RESID 48 (A): CA 55.100 55.100 55.225 -0.125 RESID 48 (A): CB 18.000 18.000 18.288 -0.288 RESID 48 (A): H 7.710 7.710 8.136 -0.426 RESID 49 (I): N 119.900 119.900 117.606 2.294 RESID 49 (I): HA 3.650 3.650 3.763 -0.113 RESID 49 (I): C 177.300 177.300 177.973 -0.673 RESID 49 (I): CA 65.000 65.000 63.448 1.552 RESID 49 (I): CB 38.100 38.100 36.420 1.680 RESID 49 (I): H 8.130 8.130 8.205 -0.075 RESID 50 (A): N 122.000 122.000 122.640 -0.640 RESID 50 (A): HA 3.860 3.860 4.019 -0.159 RESID 50 (A): C 179.800 179.800 179.844 -0.044 RESID 50 (A): CA 55.700 55.700 55.419 0.281 RESID 50 (A): CB 17.900 17.900 18.081 -0.181 RESID 50 (A): H 8.730 8.730 7.824 0.906 RESID 51 (E): N 116.900 116.900 118.263 -1.363 RESID 51 (E): HA 4.020 4.020 4.026 -0.006 RESID 51 (E): CA 59.400 59.400 59.375 0.025 RESID 51 (E): CB 29.500 29.500 29.323 0.177 RESID 51 (E): H 8.220 8.220 8.336 -0.116 RESID 52 (D): N 120.300 120.300 119.677 0.623 RESID 52 (D): HA 4.390 4.390 4.523 -0.133 RESID 52 (D): C 178.900 178.900 178.685 0.215 RESID 52 (D): CA 57.500 57.500 57.035 0.466 RESID 52 (D): CB 42.500 42.500 41.123 1.377 RESID 52 (D): H 7.700 7.700 7.774 -0.074 RESID 53 (L): N 118.300 118.300 120.336 -2.036 RESID 53 (L): HA 3.730 3.730 3.994 -0.264 RESID 53 (L): C 179.000 179.000 178.914 0.086 RESID 53 (L): CA 57.500 57.500 57.787 -0.287 RESID 53 (L): CB 41.100 41.100 41.866 -0.766 RESID 53 (L): H 8.290 8.290 8.024 0.266 RESID 54 (E): N 118.700 118.700 118.427 0.273 RESID 54 (E): HA 4.220 4.220 3.969 0.251 RESID 54 (E): C 178.200 178.200 178.604 -0.404 RESID 54 (E): CA 58.700 58.700 59.865 -1.165 RESID 54 (E): CB 29.900 29.900 29.242 0.658 RESID 54 (E): H 8.070 8.070 8.781 -0.711 RESID 55 (K): N 117.700 117.700 118.787 -1.087 RESID 55 (K): HA 4.150 4.150 4.171 -0.021 RESID 55 (K): CA 58.300 58.300 58.111 0.188 RESID 55 (K): CB 32.700 32.700 32.215 0.485 RESID 55 (K): H 7.750 7.750 7.526 0.224 RESID 56 (R): N 117.100 117.100 117.748 -0.648 RESID 56 (R): HA 4.270 4.270 4.151 0.119 RESID 56 (R): CA 56.800 56.800 57.699 -0.899 RESID 56 (R): CB 31.000 31.000 30.596 0.404 RESID 56 (R): H 8.270 8.270 7.407 0.863 RESID 57 (A): HA 4.360 4.360 4.209 0.151 RESID 57 (A): CA 52.100 52.100 52.037 0.063 RESID 57 (A): CB 19.200 19.200 19.794 -0.594 RESID 58 (H): HA 4.510 4.510 4.568 -0.058 RESID 58 (H): CA 56.200 56.200 55.046 1.154 RESID 58 (H): CB 27.300 27.300 28.552 -1.252 RESID 59 (F): N 120.400 120.400 126.123 -5.723 RESID 59 (F): C 175.500 175.500 176.380 -0.880 RESID 59 (F): CA 57.200 57.200 56.287 0.913 RESID 59 (F): CB 39.300 39.300 39.916 -0.616 RESID 59 (F): H 7.710 7.710 7.984 -0.274 RESID 60 (D): N 120.800 120.800 125.080 -4.280 RESID 60 (D): HA 4.490 4.490 4.321 0.169 RESID 60 (D): CA 54.300 54.300 56.572 -2.272 RESID 60 (D): CB 41.100 41.100 40.243 0.857 RESID 60 (D): H 8.180 8.180 8.994 -0.814 RESID 61 (H): N 118.300 118.300 117.335 0.965 RESID 61 (H): HA 4.390 4.390 4.496 -0.106 RESID 61 (H): CA 56.700 56.700 57.248 -0.548 RESID 61 (H): CB 28.800 28.800 29.635 -0.835 RESID 61 (H): H 8.550 8.550 8.089 0.461 RESID 62 (I): HA 4.010 4.010 4.372 -0.362 RESID 62 (I): C 173.800 173.800 174.815 -1.015 RESID 62 (I): CA 66.500 66.500 59.927 6.573 RESID 62 (I): CB 40.100 40.100 38.853 1.247 RESID 63 (D): N 125.100 125.100 122.756 2.344 RESID 63 (D): HA 4.600 4.600 4.407 0.193 RESID 63 (D): CA 52.800 52.800 55.642 -2.842 RESID 63 (D): CB 40.500 40.500 42.578 -2.078 RESID 63 (D): H 8.360 8.360 7.618 0.742 RESID 64 (I): HA 3.670 3.670 3.902 -0.232 RESID 64 (I): C 177.000 177.000 176.691 0.309 RESID 64 (I): CA 62.100 62.100 63.196 -1.096 RESID 64 (I): CB 36.600 36.600 38.330 -1.730 RESID 65 (G): N 107.600 107.600 107.723 -0.123 RESID 65 (G): C 177.000 177.000 175.826 1.174 RESID 65 (G): CA 47.300 47.300 46.888 0.412 RESID 65 (G): H 8.440 8.440 7.815 0.625 RESID 66 (V): N 121.800 121.800 122.895 -1.095 RESID 66 (V): HA 3.760 3.760 3.579 0.181 RESID 66 (V): C 178.500 178.500 177.693 0.807 RESID 66 (V): CA 65.600 65.600 65.827 -0.227 RESID 66 (V): CB 32.000 32.000 31.742 0.258 RESID 66 (V): H 7.550 7.550 8.017 -0.467 RESID 67 (L): N 120.900 120.900 119.051 1.849 RESID 67 (L): HA 4.070 4.070 4.024 0.046 RESID 67 (L): C 179.000 179.000 179.188 -0.188 RESID 67 (L): CA 57.600 57.600 57.901 -0.301 RESID 67 (L): CB 42.300 42.300 40.268 2.032 RESID 67 (L): H 7.650 7.650 7.474 0.176 RESID 68 (I): N 118.900 118.900 117.560 1.340 RESID 68 (I): HA 3.710 3.710 3.767 -0.057 RESID 68 (I): C 179.500 179.500 178.579 0.921 RESID 68 (I): CA 65.200 65.200 64.999 0.201 RESID 68 (I): CB 37.500 37.500 37.492 0.008 RESID 68 (I): H 8.580 8.580 7.461 1.119 RESID 69 (T): N 118.100 118.100 114.631 3.469 RESID 69 (T): HA 3.940 3.940 4.067 -0.127 RESID 69 (T): C 176.200 176.200 176.584 -0.384 RESID 69 (T): CA 66.600 66.600 66.010 0.590 RESID 69 (T): CB 68.500 68.500 68.568 -0.068 RESID 69 (T): H 7.840 7.840 7.757 0.083 RESID 70 (Q): N 121.600 121.600 120.998 0.602 RESID 70 (Q): HA 4.110 4.110 4.116 -0.006 RESID 70 (Q): C 178.100 178.100 178.127 -0.027 RESID 70 (Q): CA 59.100 59.100 58.644 0.456 RESID 70 (Q): CB 28.300 28.300 28.598 -0.298 RESID 70 (Q): H 8.100 8.100 7.350 0.750 RESID 71 (M): N 118.700 118.700 119.894 -1.194 RESID 71 (M): HA 4.010 4.010 4.336 -0.326 RESID 71 (M): C 176.300 176.300 178.883 -2.583 RESID 71 (M): CA 58.100 58.100 59.208 -1.108 RESID 71 (M): CB 33.600 33.600 32.697 0.903 RESID 71 (M): H 8.350 8.350 8.680 -0.330 RESID 72 (T): N 111.600 111.600 111.785 -0.185 RESID 72 (T): HA 3.940 3.940 4.062 -0.122 RESID 72 (T): C 175.800 175.800 175.598 0.202 RESID 72 (T): CA 65.300 65.300 65.053 0.247 RESID 72 (T): CB 69.100 69.100 68.958 0.142 RESID 72 (T): H 7.840 7.840 7.834 0.006 RESID 73 (D): N 121.100 121.100 120.019 1.081 RESID 73 (D): HA 4.530 4.530 4.641 -0.111 RESID 73 (D): C 176.600 176.600 175.690 0.910 RESID 73 (D): CA 56.200 56.200 55.373 0.827 RESID 73 (D): CB 41.400 41.400 42.371 -0.971 RESID 73 (D): H 7.840 7.840 7.633 0.207 RESID 74 (E): N 121.100 121.100 119.393 1.707 RESID 74 (E): HA 4.340 4.340 4.604 -0.264 RESID 74 (E): C 173.800 173.800 175.076 -1.276 RESID 74 (E): CA 55.500 55.500 55.467 0.033 RESID 74 (E): CB 30.600 30.600 31.407 -0.807 RESID 74 (E): H 7.980 7.980 8.389 -0.409 RESID 75 (M): N 125.800 125.800 125.891 -0.091 RESID 75 (M): HA 4.710 4.710 4.835 -0.125 RESID 75 (M): CA 53.800 53.800 54.383 -0.583 RESID 75 (M): CB 31.700 31.700 31.816 -0.116 RESID 75 (M): H 8.380 8.380 8.540 -0.160 RESID 76 (P): HA 4.510 4.510 4.430 0.080 RESID 76 (P): C 175.700 175.700 176.947 -1.247 RESID 76 (P): CA 62.000 62.000 63.899 -1.899 RESID 76 (P): CB 31.800 31.800 32.238 -0.438 RESID 77 (R): N 119.700 119.700 118.725 0.975 RESID 77 (R): HA 4.270 4.270 4.585 -0.315 RESID 77 (R): CA 55.800 55.800 55.049 0.751 RESID 77 (R): CB 30.700 30.700 32.797 -2.097 RESID 77 (R): H 8.940 8.940 8.160 0.780 RESID 78 (E): N 124.700 124.700 126.158 -1.458 RESID 78 (E): HA 3.960 3.960 3.977 -0.017 RESID 78 (E): C 179.000 179.000 178.222 0.778 RESID 78 (E): CA 59.800 59.800 60.121 -0.321 RESID 78 (E): CB 29.000 29.000 29.675 -0.676 RESID 78 (E): H 9.170 9.170 9.016 0.154 RESID 79 (E): N 116.800 116.800 120.291 -3.491 RESID 79 (E): HA 4.120 4.120 4.209 -0.089 RESID 79 (E): C 179.100 179.100 178.279 0.821 RESID 79 (E): CA 59.700 59.700 60.022 -0.322 RESID 79 (E): CB 29.000 29.000 29.280 -0.280 RESID 79 (E): H 9.660 9.660 8.752 0.908 RESID 80 (D): N 120.000 120.000 118.691 1.309 RESID 80 (D): HA 4.690 4.690 4.443 0.247 RESID 80 (D): C 177.300 177.300 178.754 -1.454 RESID 80 (D): CA 57.400 57.400 57.122 0.278 RESID 80 (D): CB 41.600 41.600 40.227 1.373 RESID 80 (D): H 7.310 7.310 8.387 -1.077 RESID 81 (I): N 120.100 120.100 120.048 0.052 RESID 81 (I): HA 3.490 3.490 3.697 -0.207 RESID 81 (I): CA 66.300 66.300 65.733 0.567 RESID 81 (I): CB 38.300 38.300 37.921 0.379 RESID 81 (I): H 7.610 7.610 8.311 -0.701 RESID 82 (E): N 118.100 118.100 119.907 -1.807 RESID 82 (E): HA 4.280 4.280 4.031 0.249 RESID 82 (E): C 177.800 177.800 179.005 -1.205 RESID 82 (E): CA 58.000 58.000 59.649 -1.649 RESID 82 (E): CB 28.800 28.800 29.012 -0.213 RESID 82 (E): H 8.550 8.550 8.606 -0.056 RESID 83 (R): N 119.900 119.900 120.442 -0.542 RESID 83 (R): HA 4.030 4.030 4.040 -0.010 RESID 83 (R): C 179.400 179.400 178.956 0.444 RESID 83 (R): CA 59.900 59.900 59.267 0.633 RESID 83 (R): CB 29.600 29.600 30.139 -0.539 RESID 83 (R): H 7.590 7.590 8.197 -0.607 RESID 84 (V): N 120.400 120.400 120.119 0.281 RESID 84 (V): HA 3.750 3.750 3.879 -0.129 RESID 84 (V): C 177.400 177.400 177.862 -0.462 RESID 84 (V): CA 66.900 66.900 65.923 0.977 RESID 84 (V): CB 31.900 31.900 31.800 0.100 RESID 84 (V): H 7.550 7.550 8.304 -0.754 RESID 85 (R): N 121.600 121.600 119.135 2.465 RESID 85 (R): HA 4.010 4.010 4.286 -0.276 RESID 85 (R): C 178.100 178.100 179.023 -0.923 RESID 85 (R): CA 60.900 60.900 59.900 1.000 RESID 85 (R): CB 30.200 30.200 29.956 0.244 RESID 85 (R): H 9.090 9.090 8.507 0.583 RESID 86 (R): N 115.600 115.600 118.746 -3.146 RESID 86 (R): HA 3.880 3.880 4.137 -0.257 RESID 86 (R): C 179.000 179.000 178.891 0.109 RESID 86 (R): CA 59.400 59.400 58.906 0.494 RESID 86 (R): CB 30.400 30.400 29.744 0.655 RESID 86 (R): H 8.660 8.660 8.466 0.194 RESID 87 (H): N 118.000 118.000 120.402 -2.402 RESID 87 (H): HA 4.360 4.360 4.428 -0.068 RESID 87 (H): C 178.400 178.400 177.331 1.069 RESID 87 (H): CA 59.600 59.600 59.370 0.230 RESID 87 (H): CB 30.700 30.700 30.235 0.465 RESID 87 (H): H 7.640 7.640 8.196 -0.556 RESID 88 (L): N 119.600 119.600 119.112 0.488 RESID 88 (L): HA 3.580 3.580 4.177 -0.597 RESID 88 (L): C 180.000 180.000 178.784 1.216 RESID 88 (L): CA 57.200 57.200 56.913 0.287 RESID 88 (L): CB 42.600 42.600 41.339 1.261 RESID 88 (L): H 8.650 8.650 8.617 0.033 RESID 89 (A): N 118.500 118.500 122.366 -3.866 RESID 89 (A): HA 5.360 5.360 4.694 0.666 RESID 89 (A): C 180.400 180.400 179.581 0.819 RESID 89 (A): CA 53.600 53.600 54.868 -1.268 RESID 89 (A): CB 18.100 18.100 18.423 -0.323 RESID 89 (A): H 8.870 8.870 8.183 0.687 RESID 90 (L): N 119.400 119.400 117.265 2.135 RESID 90 (L): HA 4.210 4.210 3.971 0.239 RESID 90 (L): C 179.100 179.100 178.844 0.256 RESID 90 (L): CA 57.500 57.500 57.044 0.456 RESID 90 (L): CB 41.700 41.700 41.512 0.188 RESID 90 (L): H 7.390 7.390 7.508 -0.118 RESID 91 (Q): N 114.500 114.500 116.000 -1.500 RESID 91 (Q): HA 4.700 4.700 4.387 0.313 RESID 91 (Q): C 175.800 175.800 176.800 -1.000 RESID 91 (Q): CA 54.500 54.500 56.080 -1.580 RESID 91 (Q): CB 28.100 28.100 30.085 -1.985 RESID 91 (Q): H 7.810 7.810 7.887 -0.077 RESID 92 (G): N 107.900 107.900 105.289 2.611 RESID 92 (G): C 172.100 172.100 171.800 0.300 RESID 92 (G): CA 44.000 44.000 45.048 -1.048 RESID 92 (G): H 7.710 7.710 8.140 -0.430 RESID 93 (W): N 114.200 114.200 122.167 -7.967 RESID 93 (W): CA 56.000 56.000 54.502 1.498 RESID 93 (W): CB 29.200 29.200 30.622 -1.423 RESID 93 (W): H 8.450 8.450 8.430 0.020 RESID 94 (P): HA 4.460 4.460 3.947 0.513 RESID 94 (P): CA 62.800 62.800 64.401 -1.601 RESID 94 (P): CB 31.600 31.600 31.032 0.568 RESID 95 (L): HA 3.500 3.500 4.186 -0.686 RESID 95 (L): C 175.000 175.000 178.627 -3.627 RESID 95 (L): CA 56.100 56.100 56.535 -0.435 RESID 95 (L): CB 42.100 42.100 40.435 1.665 RESID 96 (D): N 114.000 114.000 120.307 -6.307 RESID 96 (D): HA 4.950 4.950 4.583 0.367 RESID 96 (D): C 175.800 175.800 176.572 -0.772 RESID 96 (D): CA 54.000 54.000 56.864 -2.864 RESID 96 (D): CB 41.900 41.900 41.695 0.205 RESID 96 (D): H 7.230 7.230 7.743 -0.513 RESID 97 (D): N 123.200 123.200 118.955 4.245 RESID 97 (D): HA 4.610 4.610 5.018 -0.408 RESID 97 (D): CA 53.500 53.500 51.131 2.369 RESID 97 (D): CB 38.700 38.700 43.000 -4.300 RESID 97 (D): H 7.420 7.420 7.821 -0.401 RESID 98 (P): HA 4.290 4.290 4.159 0.131 RESID 98 (P): C 177.500 177.500 176.417 1.083 RESID 98 (P): CA 62.700 62.700 62.033 0.667 RESID 98 (P): CB 31.900 31.900 33.306 -1.407 RESID 99 (R): N 121.300 121.300 121.082 0.218 RESID 99 (R): HA 3.710 3.710 4.257 -0.547 RESID 99 (R): C 176.500 176.500 176.514 -0.014 RESID 99 (R): CA 56.100 56.100 56.935 -0.835 RESID 99 (R): CB 30.500 30.500 30.441 0.059 RESID 99 (R): H 8.390 8.390 7.851 0.539 RESID 100 (D): N 119.600 119.600 117.952 1.648 RESID 100 (D): HA 4.500 4.500 4.646 -0.146 RESID 100 (D): C 177.000 177.000 175.620 1.380 RESID 100 (D): CA 54.700 54.700 53.855 0.845 RESID 100 (D): CB 40.900 40.900 42.453 -1.554 RESID 100 (D): H 8.260 8.260 7.528 0.732 RESID 101 (G): N 109.300 109.300 109.321 -0.021 RESID 101 (G): CA 45.400 45.400 44.799 0.601 RESID 101 (G): H 8.450 8.450 8.252 0.198 RESID 102 (E): N 119.800 119.800 120.668 -0.868 RESID 102 (E): HA 4.310 4.310 4.143 0.167 RESID 102 (E): CA 56.000 56.000 56.447 -0.446 RESID 102 (E): CB 30.500 30.500 30.215 0.285 RESID 102 (E): H 8.140 8.140 8.390 -0.250 RESID 103 (E): N 123.000 123.000 125.124 -2.124 RESID 103 (E): HA 4.560 4.560 4.448 0.112 RESID 103 (E): CA 54.300 54.300 53.950 0.350 RESID 103 (E): CB 29.600 29.600 30.397 -0.797 RESID 103 (E): H 8.580 8.580 8.650 -0.070 RESID 104 (P): HA 4.480 4.480 4.517 -0.037 RESID 104 (P): C 176.800 176.800 176.156 0.644 RESID 104 (P): CA 63.400 63.400 62.448 0.952 RESID 104 (P): CB 32.100 32.100 32.359 -0.259 RESID 105 (D): N 120.400 120.400 119.152 1.248 RESID 105 (D): HA 4.580 4.580 4.532 0.048 RESID 105 (D): C 177.100 177.100 176.699 0.401 RESID 105 (D): CA 54.300 54.300 54.560 -0.260 RESID 105 (D): CB 41.400 41.400 41.238 0.162 RESID 105 (D): H 8.500 8.500 8.384 0.116 RESID 106 (G): N 109.300 109.300 110.696 -1.396 RESID 106 (G): C 174.600 174.600 173.848 0.752 RESID 106 (G): CA 45.400 45.400 45.263 0.137 RESID 106 (G): H 8.360 8.360 8.271 0.089 RESID 107 (E): N 120.400 120.400 120.854 -0.454 RESID 107 (E): HA 4.340 4.340 3.832 0.508 RESID 107 (E): C 177.100 177.100 175.727 1.373 RESID 107 (E): CA 56.500 56.500 57.860 -1.360 RESID 107 (E): CB 30.200 30.200 27.956 2.244 RESID 107 (E): H 8.410 8.410 8.880 -0.470 RESID 108 (S): N 116.600 116.600 113.734 2.866 RESID 108 (S): HA 4.450 4.450 4.519 -0.069 RESID 108 (S): C 175.300 175.300 175.674 -0.374 RESID 108 (S): CA 58.700 58.700 58.627 0.073 RESID 108 (S): CB 63.800 63.800 64.371 -0.571 RESID 108 (S): H 8.460 8.460 8.220 0.240 RESID 109 (G): N 110.800 110.800 111.329 -0.529 RESID 109 (G): C 174.500 174.500 174.519 -0.019 RESID 109 (G): CA 45.300 45.300 45.298 0.002 RESID 109 (G): H 8.500 8.500 8.262 0.238 RESID 110 (G): N 108.800 108.800 112.003 -3.203 RESID 110 (G): CA 44.400 44.400 42.963 1.437 RESID 110 (G): H 8.140 8.140 7.834 0.306 RESID 111 (P): HA 4.610 4.610 4.476 0.134 RESID 111 (P): C 176.000 176.000 176.160 -0.160 RESID 111 (P): CA 62.600 62.600 63.492 -0.892 RESID 111 (P): CB 34.600 34.600 31.931 2.669 N HA C CA CB H RESID 3 (G): 3.082 ----- 0.974 0.248 ----- 0.562 RESID 4 (S): -0.366 0.282 -0.559 -0.809 1.492 -0.366 RESID 5 (M): 6.592 0.253 ----- -2.057 0.055 0.609 RESID 6 (V): 4.398 0.073 -0.173 0.829 0.306 0.713 RESID 7 (N): 3.768 0.086 -1.730 -0.834 -0.681 -0.270 RESID 8 (A): 1.713 ----- 0.714 0.259 -0.353 0.334 RESID 9 (F): 1.853 0.208 -0.109 -0.809 0.225 0.695 RESID 10 (L): -1.998 -0.385 0.408 -0.419 0.084 0.113 RESID 11 (A): -0.300 0.085 1.371 -0.484 -0.072 -0.161 RESID 12 (K): 1.138 0.010 0.957 0.500 -0.284 -0.036 RESID 13 (I): 0.639 -0.158 -0.116 -1.035 -1.298 -0.329 RESID 14 (A): 0.458 -0.130 -0.604 0.527 -0.065 0.254 RESID 15 (A): -3.217 0.019 1.495 0.212 -0.753 -0.011 RESID 16 (W): 1.558 0.302 0.381 -1.768 -0.794 -0.479 RESID 17 (L): 1.408 0.440 0.256 0.120 0.450 0.060 RESID 18 (N): -0.981 -0.262 -0.092 -0.233 0.282 0.061 RESID 19 (A): -1.258 -0.167 1.228 0.025 -0.870 -0.290 RESID 20 (G): -2.117 ----- 0.149 0.605 ----- 0.373 RESID 21 (Y): 1.649 0.303 ----- 1.040 -1.283 -0.019 RESID 22 (P): ----- 0.039 1.697 0.909 -0.366 ----- RESID 23 (E): -0.377 0.208 0.241 -1.130 -0.063 0.619 RESID 24 (G): -0.082 ----- 0.211 -1.410 ----- -0.053 RESID 25 (V): 0.770 -0.213 ----- 0.546 -0.213 -0.029 RESID 26 (P): ----- -0.078 -0.279 0.387 0.080 ----- RESID 27 (G): -0.388 ----- ----- 1.492 ----- 0.116 RESID 28 (P): ----- 0.115 -0.394 0.258 0.570 ----- RESID 29 (D): -3.782 -0.311 -1.058 -2.022 -0.792 -0.125 RESID 30 (R): -2.109 -0.371 -1.973 1.841 0.148 -0.704 RESID 31 (V): -2.196 -0.025 ----- 0.137 -0.570 0.866 RESID 32 (P): ----- ----- -1.673 -0.685 -0.367 ----- RESID 33 (L): -5.848 0.007 0.085 0.328 0.182 0.005 RESID 34 (L): 1.358 -0.137 ----- 0.535 0.681 -0.110 RESID 35 (A): 0.161 0.027 -0.391 0.246 -0.394 0.473 RESID 36 (L): -1.721 -0.171 0.736 0.466 1.170 -0.298 RESID 37 (L): -3.627 -0.035 1.267 0.125 0.565 0.343 RESID 38 (T): 2.240 0.331 -0.732 0.126 1.157 0.344 RESID 39 (R): -2.397 0.154 -0.643 -0.192 -0.208 -0.337 RESID 40 (R): -0.971 ----- -0.927 -0.670 3.258 -0.153 RESID 41 (L): -1.053 ----- -0.031 -0.543 0.738 1.045 RESID 42 (T): -2.019 0.130 0.439 -0.685 0.509 0.383 RESID 43 (N): -0.389 -0.179 0.804 -0.059 -0.967 0.276 RESID 44 (D): -1.139 -0.012 1.102 ----- -0.168 -0.345 RESID 45 (E): 1.944 -0.099 ----- 0.286 0.535 0.179 RESID 46 (I): -1.636 -0.335 ----- 1.784 -0.039 0.039 RESID 47 (K): -0.750 -0.022 -0.483 0.392 0.452 0.158 RESID 48 (A): -1.157 0.177 ----- -0.125 -0.288 -0.426 RESID 49 (I): 2.294 -0.113 -0.673 1.552 1.680 -0.075 RESID 50 (A): -0.640 -0.159 -0.044 0.281 -0.181 0.906 RESID 51 (E): -1.363 -0.006 ----- 0.025 0.177 -0.116 RESID 52 (D): 0.623 -0.133 0.215 0.466 1.377 -0.074 RESID 53 (L): -2.036 -0.264 0.086 -0.287 -0.766 0.266 RESID 54 (E): 0.273 0.251 -0.404 -1.165 0.658 -0.711 RESID 55 (K): -1.087 -0.021 ----- 0.188 0.485 0.224 RESID 56 (R): -0.648 0.119 ----- -0.899 0.404 0.863 RESID 57 (A): ----- 0.151 ----- 0.063 -0.594 ----- RESID 58 (H): ----- -0.058 ----- 1.154 -1.252 ----- RESID 59 (F): -5.723 ----- -0.880 0.913 -0.616 -0.274 RESID 60 (D): -4.280 0.169 ----- -2.272 0.857 -0.814 RESID 61 (H): 0.965 -0.106 ----- -0.548 -0.835 0.461 RESID 62 (I): ----- -0.362 -1.015 6.573 1.247 ----- RESID 63 (D): 2.344 0.193 ----- -2.842 -2.078 0.742 RESID 64 (I): ----- -0.232 0.309 -1.096 -1.730 ----- RESID 65 (G): -0.123 ----- 1.174 0.412 ----- 0.625 RESID 66 (V): -1.095 0.181 0.807 -0.227 0.258 -0.467 RESID 67 (L): 1.849 0.046 -0.188 -0.301 2.032 0.176 RESID 68 (I): 1.340 -0.057 0.921 0.201 0.008 1.119 RESID 69 (T): 3.469 -0.127 -0.384 0.590 -0.068 0.083 RESID 70 (Q): 0.602 -0.006 -0.027 0.456 -0.298 0.750 RESID 71 (M): -1.194 -0.326 -2.583 -1.108 0.903 -0.330 RESID 72 (T): -0.185 -0.122 0.202 0.247 0.142 0.006 RESID 73 (D): 1.081 -0.111 0.910 0.827 -0.971 0.207 RESID 74 (E): 1.707 -0.264 -1.276 0.033 -0.807 -0.409 RESID 75 (M): -0.091 -0.125 ----- -0.583 -0.116 -0.160 RESID 76 (P): ----- 0.080 -1.247 -1.899 -0.438 ----- RESID 77 (R): 0.975 -0.315 ----- 0.751 -2.097 0.780 RESID 78 (E): -1.458 -0.017 0.778 -0.321 -0.676 0.154 RESID 79 (E): -3.491 -0.089 0.821 -0.322 -0.280 0.908 RESID 80 (D): 1.309 0.247 -1.454 0.278 1.373 -1.077 RESID 81 (I): 0.052 -0.207 ----- 0.567 0.379 -0.701 RESID 82 (E): -1.807 0.249 -1.205 -1.649 -0.213 -0.056 RESID 83 (R): -0.542 -0.010 0.444 0.633 -0.539 -0.607 RESID 84 (V): 0.281 -0.129 -0.462 0.977 0.100 -0.754 RESID 85 (R): 2.465 -0.276 -0.923 1.000 0.244 0.583 RESID 86 (R): -3.146 -0.257 0.109 0.494 0.655 0.194 RESID 87 (H): -2.402 -0.068 1.069 0.230 0.465 -0.556 RESID 88 (L): 0.488 -0.597 1.216 0.287 1.261 0.033 RESID 89 (A): -3.866 0.666 0.819 -1.268 -0.323 0.687 RESID 90 (L): 2.135 0.239 0.256 0.456 0.188 -0.118 RESID 91 (Q): -1.500 0.313 -1.000 -1.580 -1.985 -0.077 RESID 92 (G): 2.611 ----- 0.300 -1.048 ----- -0.430 RESID 93 (W): -7.967 ----- ----- 1.498 -1.423 0.020 RESID 94 (P): ----- 0.513 ----- -1.601 0.568 ----- RESID 95 (L): ----- -0.686 -3.627 -0.435 1.665 ----- RESID 96 (D): -6.307 0.367 -0.772 -2.864 0.205 -0.513 RESID 97 (D): 4.245 -0.408 ----- 2.369 -4.300 -0.401 RESID 98 (P): ----- 0.131 1.083 0.667 -1.407 ----- RESID 99 (R): 0.218 -0.547 -0.014 -0.835 0.059 0.539 RESID 100 (D): 1.648 -0.146 1.380 0.845 -1.554 0.732 RESID 101 (G): -0.021 ----- ----- 0.601 ----- 0.198 RESID 102 (E): -0.868 0.167 ----- -0.446 0.285 -0.250 RESID 103 (E): -2.124 0.112 ----- 0.350 -0.797 -0.070 RESID 104 (P): ----- -0.037 0.644 0.952 -0.259 ----- RESID 105 (D): 1.248 0.048 0.401 -0.260 0.162 0.116 RESID 106 (G): -1.396 ----- 0.752 0.137 ----- 0.089 RESID 107 (E): -0.454 0.508 1.373 -1.360 2.244 -0.470 RESID 108 (S): 2.866 -0.069 -0.374 0.073 -0.571 0.240 RESID 109 (G): -0.529 ----- -0.019 0.002 ----- 0.238 RESID 110 (G): -3.203 ----- ----- 1.437 ----- 0.306 RESID 111 (P): ----- 0.134 -0.160 -0.892 2.669 ----- DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 95 Average Difference: 0.312 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 112 Average Difference: 0.008 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 83 Average Difference: -0.009 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 109 Average Difference: 0.004 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 100 Average Difference: 0.028 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 95 Average Difference: -0.072 +/- 0.461 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.576 -0.146 RESID 2 (P): C 177.600 177.600 177.523 0.077 RESID 2 (P): CA 63.300 63.300 63.384 -0.084 RESID 2 (P): CB 32.300 32.300 32.742 -0.442 RESID 3 (G): N 110.000 110.000 103.676 6.324 RESID 3 (G): C 174.200 174.200 174.897 -0.697 RESID 3 (G): CA 45.400 45.400 45.340 0.061 RESID 3 (G): H 8.700 8.700 8.646 0.054 RESID 4 (S): N 115.400 115.400 115.376 0.024 RESID 4 (S): HA 4.440 4.440 4.749 -0.309 RESID 4 (S): C 174.800 174.800 172.812 1.988 RESID 4 (S): CA 58.400 58.400 58.586 -0.186 RESID 4 (S): CB 63.800 63.800 65.487 -1.687 RESID 4 (S): H 8.210 8.210 8.708 -0.498 RESID 5 (M): N 122.200 122.200 120.349 1.851 RESID 5 (M): HA 4.510 4.510 4.818 -0.308 RESID 5 (M): CA 55.600 55.600 55.242 0.358 RESID 5 (M): CB 32.900 32.900 34.740 -1.840 RESID 5 (M): H 8.570 8.570 7.941 0.629 RESID 6 (V): N 120.000 120.000 119.963 0.037 RESID 6 (V): HA 4.050 4.050 4.490 -0.440 RESID 6 (V): C 175.700 175.700 174.566 1.134 RESID 6 (V): CA 62.700 62.700 60.436 2.264 RESID 6 (V): CB 32.500 32.500 33.685 -1.185 RESID 6 (V): H 8.150 8.150 8.231 -0.081 RESID 7 (N): N 122.000 122.000 118.712 3.288 RESID 7 (N): HA 4.660 4.660 4.612 0.048 RESID 7 (N): C 175.200 175.200 176.941 -1.741 RESID 7 (N): CA 53.200 53.200 53.807 -0.607 RESID 7 (N): CB 38.900 38.900 40.120 -1.220 RESID 7 (N): H 8.010 8.010 8.264 -0.254 RESID 8 (A): N 126.500 126.500 125.789 0.711 RESID 8 (A): C 180.200 180.200 179.589 0.611 RESID 8 (A): CA 55.500 55.500 55.112 0.388 RESID 8 (A): CB 18.400 18.400 18.813 -0.413 RESID 8 (A): H 9.020 9.020 8.715 0.305 RESID 9 (F): N 121.300 121.300 119.394 1.906 RESID 9 (F): HA 4.290 4.290 4.103 0.187 RESID 9 (F): C 177.200 177.200 177.232 -0.032 RESID 9 (F): CA 61.300 61.300 61.640 -0.340 RESID 9 (F): CB 39.200 39.200 38.928 0.272 RESID 9 (F): H 8.570 8.570 7.963 0.607 RESID 10 (L): N 117.200 117.200 119.611 -2.411 RESID 10 (L): HA 3.700 3.700 4.166 -0.466 RESID 10 (L): C 179.700 179.700 179.334 0.366 RESID 10 (L): CA 57.600 57.600 58.125 -0.525 RESID 10 (L): CB 40.700 40.700 40.669 0.031 RESID 10 (L): H 8.150 8.150 8.058 0.092 RESID 11 (A): N 121.500 121.500 121.389 0.111 RESID 11 (A): HA 4.020 4.020 3.995 0.025 RESID 11 (A): C 180.900 180.900 179.567 1.333 RESID 11 (A): CA 55.000 55.000 55.232 -0.232 RESID 11 (A): CB 18.000 18.000 18.185 -0.185 RESID 11 (A): H 8.460 8.460 8.749 -0.289 RESID 12 (K): N 120.700 120.700 119.570 1.130 RESID 12 (K): HA 4.050 4.050 4.086 -0.036 RESID 12 (K): C 179.700 179.700 178.832 0.868 RESID 12 (K): CA 59.200 59.200 58.651 0.548 RESID 12 (K): CB 31.600 31.600 32.008 -0.408 RESID 12 (K): H 7.820 7.820 7.694 0.126 RESID 13 (I): N 120.100 120.100 119.609 0.491 RESID 13 (I): HA 3.690 3.690 3.846 -0.156 RESID 13 (I): C 178.100 178.100 178.284 -0.184 RESID 13 (I): CA 63.000 63.000 63.882 -0.882 RESID 13 (I): CB 35.400 35.400 36.726 -1.326 RESID 13 (I): H 7.640 7.640 8.102 -0.462 RESID 14 (A): N 122.700 122.700 122.291 0.409 RESID 14 (A): HA 3.860 3.860 4.027 -0.167 RESID 14 (A): C 179.000 179.000 179.658 -0.658 RESID 14 (A): CA 56.000 56.000 55.523 0.477 RESID 14 (A): CB 18.000 18.000 18.117 -0.117 RESID 14 (A): H 8.680 8.680 8.636 0.044 RESID 15 (A): N 118.700 118.700 121.582 -2.882 RESID 15 (A): HA 4.090 4.090 4.104 -0.014 RESID 15 (A): C 180.400 180.400 178.897 1.503 RESID 15 (A): CA 55.000 55.000 54.800 0.200 RESID 15 (A): CB 17.700 17.700 18.520 -0.820 RESID 15 (A): H 8.070 8.070 8.110 -0.040 RESID 16 (W): N 122.900 122.900 121.537 1.363 RESID 16 (W): HA 4.560 4.560 4.295 0.265 RESID 16 (W): C 178.400 178.400 177.865 0.535 RESID 16 (W): CA 59.600 59.600 61.483 -1.883 RESID 16 (W): CB 28.300 28.300 29.214 -0.914 RESID 16 (W): H 7.820 7.820 8.388 -0.568 RESID 17 (L): N 120.400 120.400 119.219 1.181 RESID 17 (L): HA 3.610 3.610 3.257 0.353 RESID 17 (L): C 179.000 179.000 178.582 0.418 RESID 17 (L): CA 57.900 57.900 57.604 0.296 RESID 17 (L): CB 42.000 42.000 41.560 0.440 RESID 17 (L): H 8.630 8.630 8.553 0.077 RESID 18 (N): N 116.200 116.200 117.416 -1.216 RESID 18 (N): HA 4.310 4.310 4.331 -0.021 RESID 18 (N): C 177.100 177.100 177.191 -0.091 RESID 18 (N): CA 55.600 55.600 56.150 -0.550 RESID 18 (N): CB 39.200 39.200 38.777 0.423 RESID 18 (N): H 8.350 8.350 8.301 0.049 RESID 19 (A): N 119.600 119.600 119.799 -0.199 RESID 19 (A): HA 4.090 4.090 4.214 -0.124 RESID 19 (A): C 180.100 180.100 178.871 1.229 RESID 19 (A): CA 54.200 54.200 54.161 0.039 RESID 19 (A): CB 17.600 17.600 18.475 -0.875 RESID 19 (A): H 7.920 7.920 8.085 -0.165 RESID 20 (G): N 103.500 103.500 104.780 -1.280 RESID 20 (G): C 173.800 173.800 173.956 -0.156 RESID 20 (G): CA 45.800 45.800 45.487 0.313 RESID 20 (G): H 7.700 7.700 7.377 0.323 RESID 21 (Y): N 119.900 119.900 117.244 2.656 RESID 21 (Y): HA 5.170 5.170 4.905 0.265 RESID 21 (Y): CA 56.400 56.400 55.352 1.048 RESID 21 (Y): CB 37.800 37.800 38.643 -0.843 RESID 21 (Y): H 7.980 7.980 8.036 -0.056 RESID 22 (P): HA 4.500 4.500 4.476 0.024 RESID 22 (P): C 178.700 178.700 176.865 1.835 RESID 22 (P): CA 65.000 65.000 64.022 0.978 RESID 22 (P): CB 32.000 32.000 32.085 -0.085 RESID 23 (E): N 116.300 116.300 115.548 0.752 RESID 23 (E): HA 4.570 4.570 4.390 0.180 RESID 23 (E): C 176.300 176.300 176.510 -0.210 RESID 23 (E): CA 54.600 54.600 55.616 -1.016 RESID 23 (E): CB 29.500 29.500 29.768 -0.268 RESID 23 (E): H 8.680 8.680 8.091 0.589 RESID 24 (G): N 108.100 108.100 109.237 -1.137 RESID 24 (G): C 173.100 173.100 173.328 -0.228 RESID 24 (G): CA 42.900 42.900 44.558 -1.658 RESID 24 (G): H 7.230 7.230 7.551 -0.321 RESID 25 (V): N 121.500 121.500 121.427 0.073 RESID 25 (V): HA 3.590 3.590 3.774 -0.184 RESID 25 (V): CA 59.300 59.300 59.170 0.130 RESID 25 (V): CB 32.100 32.100 31.289 0.811 RESID 25 (V): H 8.050 8.050 7.900 0.150 RESID 26 (P): HA 4.320 4.320 4.413 -0.093 RESID 26 (P): C 177.600 177.600 178.156 -0.556 RESID 26 (P): CA 62.900 62.900 62.627 0.273 RESID 26 (P): CB 33.100 33.100 32.988 0.112 RESID 27 (G): N 109.000 109.000 109.097 -0.097 RESID 27 (G): CA 49.100 49.100 47.809 1.291 RESID 27 (G): H 8.930 8.930 8.806 0.124 RESID 28 (P): HA 4.390 4.390 4.287 0.103 RESID 28 (P): C 175.800 175.800 177.177 -1.377 RESID 28 (P): CA 64.400 64.400 65.075 -0.675 RESID 28 (P): CB 31.900 31.900 31.441 0.459 RESID 29 (D): N 115.000 115.000 117.065 -2.065 RESID 29 (D): HA 4.490 4.490 4.717 -0.227 RESID 29 (D): C 177.000 177.000 178.069 -1.069 RESID 29 (D): CA 53.900 53.900 55.953 -2.053 RESID 29 (D): CB 40.700 40.700 41.180 -0.480 RESID 29 (D): H 7.760 7.760 7.919 -0.159 RESID 30 (R): N 119.900 119.900 121.731 -1.831 RESID 30 (R): HA 3.570 3.570 3.924 -0.354 RESID 30 (R): C 176.500 176.500 178.512 -2.012 RESID 30 (R): CA 61.900 61.900 59.890 2.010 RESID 30 (R): CB 30.500 30.500 30.316 0.184 RESID 30 (R): H 7.460 7.460 8.123 -0.663 RESID 31 (V): N 117.600 117.600 120.096 -2.496 RESID 31 (V): HA 3.820 3.820 3.823 -0.003 RESID 31 (V): CA 68.700 68.700 68.589 0.111 RESID 31 (V): CB 28.800 28.800 29.351 -0.551 RESID 31 (V): H 9.080 9.080 8.228 0.852 RESID 32 (P): C 177.000 177.000 178.604 -1.604 RESID 32 (P): CA 65.200 65.200 66.005 -0.805 RESID 32 (P): CB 30.800 30.800 31.216 -0.416 RESID 33 (L): N 115.200 115.200 120.766 -5.566 RESID 33 (L): HA 4.120 4.120 4.067 0.053 RESID 33 (L): C 178.600 178.600 178.535 0.065 RESID 33 (L): CA 58.400 58.400 58.076 0.324 RESID 33 (L): CB 41.500 41.500 41.301 0.199 RESID 33 (L): H 8.010 8.010 8.094 -0.084 RESID 34 (L): N 120.400 120.400 119.119 1.281 RESID 34 (L): HA 3.930 3.930 4.039 -0.109 RESID 34 (L): CA 58.100 58.100 57.585 0.515 RESID 34 (L): CB 40.900 40.900 40.272 0.628 RESID 34 (L): H 8.220 8.220 8.363 -0.143 RESID 35 (A): N 123.100 123.100 122.519 0.581 RESID 35 (A): HA 4.040 4.040 4.055 -0.015 RESID 35 (A): C 179.500 179.500 179.114 0.386 RESID 35 (A): CA 55.500 55.500 54.975 0.525 RESID 35 (A): CB 17.900 17.900 18.443 -0.543 RESID 35 (A): H 8.560 8.560 7.960 0.600 RESID 36 (L): N 117.600 117.600 118.706 -1.106 RESID 36 (L): HA 4.120 4.120 4.272 -0.152 RESID 36 (L): C 180.100 180.100 179.244 0.856 RESID 36 (L): CA 58.200 58.200 57.521 0.679 RESID 36 (L): CB 42.800 42.800 41.995 0.805 RESID 36 (L): H 7.850 7.850 7.923 -0.073 RESID 37 (L): N 116.700 116.700 119.928 -3.228 RESID 37 (L): HA 4.100 4.100 4.026 0.074 RESID 37 (L): C 180.100 180.100 179.146 0.954 RESID 37 (L): CA 58.300 58.300 58.352 -0.052 RESID 37 (L): CB 42.200 42.200 40.975 1.225 RESID 37 (L): H 8.730 8.730 8.549 0.181 RESID 38 (T): N 110.600 110.600 109.018 1.582 RESID 38 (T): HA 4.440 4.440 4.258 0.182 RESID 38 (T): C 175.100 175.100 175.928 -0.828 RESID 38 (T): CA 64.200 64.200 64.623 -0.423 RESID 38 (T): CB 70.000 70.000 68.299 1.701 RESID 38 (T): H 8.660 8.660 8.611 0.049 RESID 39 (R): N 118.000 118.000 119.926 -1.926 RESID 39 (R): HA 4.280 4.280 4.246 0.034 RESID 39 (R): C 177.300 177.300 177.535 -0.235 RESID 39 (R): CA 58.300 58.300 57.516 0.784 RESID 39 (R): CB 30.200 30.200 29.962 0.239 RESID 39 (R): H 7.180 7.180 7.619 -0.439 RESID 40 (R): N 114.400 114.400 116.749 -2.349 RESID 40 (R): C 174.800 174.800 176.737 -1.937 RESID 40 (R): CA 55.300 55.300 56.494 -1.194 RESID 40 (R): CB 34.600 34.600 31.607 2.993 RESID 40 (R): H 7.520 7.520 7.765 -0.245 RESID 41 (L): N 119.400 119.400 121.777 -2.377 RESID 41 (L): C 177.100 177.100 177.264 -0.164 RESID 41 (L): CA 53.700 53.700 55.478 -1.778 RESID 41 (L): CB 44.400 44.400 41.873 2.527 RESID 41 (L): H 8.380 8.380 8.086 0.294 RESID 42 (T): N 112.000 112.000 116.772 -4.772 RESID 42 (T): HA 4.440 4.440 4.341 0.099 RESID 42 (T): C 175.800 175.800 175.930 -0.130 RESID 42 (T): CA 60.500 60.500 60.924 -0.424 RESID 42 (T): CB 70.800 70.800 70.072 0.728 RESID 42 (T): H 9.330 9.330 8.946 0.384 RESID 43 (N): N 119.900 119.900 119.664 0.236 RESID 43 (N): HA 4.250 4.250 4.346 -0.096 RESID 43 (N): C 177.900 177.900 177.401 0.499 RESID 43 (N): CA 56.700 56.700 57.901 -1.201 RESID 43 (N): CB 37.200 37.200 38.120 -0.920 RESID 43 (N): H 9.140 9.140 8.758 0.382 RESID 44 (D): N 118.000 118.000 119.122 -1.122 RESID 44 (D): HA 4.400 4.400 4.352 0.048 RESID 44 (D): C 179.600 179.600 178.224 1.376 RESID 44 (D): CB 40.300 40.300 40.744 -0.444 RESID 44 (D): H 8.360 8.360 8.652 -0.292 RESID 45 (E): N 122.600 122.600 120.067 2.533 RESID 45 (E): HA 3.970 3.970 4.054 -0.084 RESID 45 (E): CA 59.400 59.400 59.070 0.330 RESID 45 (E): CB 30.300 30.300 29.778 0.522 RESID 45 (E): H 7.850 7.850 7.614 0.236 RESID 46 (I): N 118.900 118.900 120.790 -1.890 RESID 46 (I): HA 3.430 3.430 3.762 -0.332 RESID 46 (I): CA 66.000 66.000 64.265 1.735 RESID 46 (I): CB 37.700 37.700 37.761 -0.061 RESID 46 (I): H 8.290 8.290 8.460 -0.170 RESID 47 (K): N 118.900 118.900 119.194 -0.294 RESID 47 (K): HA 3.870 3.870 3.986 -0.116 RESID 47 (K): C 178.400 178.400 178.754 -0.354 RESID 47 (K): CA 60.300 60.300 59.909 0.391 RESID 47 (K): CB 32.600 32.600 32.307 0.293 RESID 47 (K): H 8.290 8.290 8.166 0.124 RESID 48 (A): N 121.100 121.100 123.446 -2.346 RESID 48 (A): HA 4.170 4.170 4.120 0.050 RESID 48 (A): CA 55.100 55.100 54.954 0.146 RESID 48 (A): CB 18.000 18.000 18.349 -0.349 RESID 48 (A): H 7.710 7.710 8.142 -0.432 RESID 49 (I): N 119.900 119.900 118.179 1.721 RESID 49 (I): HA 3.650 3.650 3.745 -0.095 RESID 49 (I): C 177.300 177.300 178.030 -0.730 RESID 49 (I): CA 65.000 65.000 63.748 1.252 RESID 49 (I): CB 38.100 38.100 36.505 1.595 RESID 49 (I): H 8.130 8.130 8.338 -0.208 RESID 50 (A): N 122.000 122.000 122.597 -0.597 RESID 50 (A): HA 3.860 3.860 4.009 -0.149 RESID 50 (A): C 179.800 179.800 179.727 0.073 RESID 50 (A): CA 55.700 55.700 55.419 0.281 RESID 50 (A): CB 17.900 17.900 18.061 -0.161 RESID 50 (A): H 8.730 8.730 7.518 1.212 RESID 51 (E): N 116.900 116.900 117.977 -1.077 RESID 51 (E): HA 4.020 4.020 4.207 -0.187 RESID 51 (E): CA 59.400 59.400 58.807 0.593 RESID 51 (E): CB 29.500 29.500 29.557 -0.057 RESID 51 (E): H 8.220 8.220 8.320 -0.100 RESID 52 (D): N 120.300 120.300 119.682 0.618 RESID 52 (D): HA 4.390 4.390 4.509 -0.119 RESID 52 (D): C 178.900 178.900 179.022 -0.122 RESID 52 (D): CA 57.500 57.500 56.838 0.662 RESID 52 (D): CB 42.500 42.500 41.145 1.355 RESID 52 (D): H 7.700 7.700 7.916 -0.216 RESID 53 (L): N 118.300 118.300 120.414 -2.114 RESID 53 (L): HA 3.730 3.730 4.028 -0.298 RESID 53 (L): C 179.000 179.000 179.252 -0.252 RESID 53 (L): CA 57.500 57.500 57.477 0.023 RESID 53 (L): CB 41.100 41.100 41.813 -0.713 RESID 53 (L): H 8.290 8.290 8.162 0.128 RESID 54 (E): N 118.700 118.700 118.706 -0.006 RESID 54 (E): HA 4.220 4.220 4.039 0.181 RESID 54 (E): C 178.200 178.200 177.417 0.783 RESID 54 (E): CA 58.700 58.700 58.740 -0.040 RESID 54 (E): CB 29.900 29.900 29.287 0.613 RESID 54 (E): H 8.070 8.070 8.512 -0.442 RESID 55 (K): N 117.700 117.700 116.273 1.427 RESID 55 (K): HA 4.150 4.150 4.106 0.044 RESID 55 (K): CA 58.300 58.300 57.586 0.714 RESID 55 (K): CB 32.700 32.700 32.242 0.458 RESID 55 (K): H 7.750 7.750 7.525 0.225 RESID 56 (R): N 117.100 117.100 118.054 -0.954 RESID 56 (R): HA 4.270 4.270 4.184 0.086 RESID 56 (R): CA 56.800 56.800 58.266 -1.466 RESID 56 (R): CB 31.000 31.000 31.226 -0.226 RESID 56 (R): H 8.270 8.270 7.770 0.500 RESID 57 (A): HA 4.360 4.360 4.347 0.013 RESID 57 (A): CA 52.100 52.100 52.179 -0.079 RESID 57 (A): CB 19.200 19.200 20.268 -1.068 RESID 58 (H): HA 4.510 4.510 4.578 -0.068 RESID 58 (H): CA 56.200 56.200 55.424 0.776 RESID 58 (H): CB 27.300 27.300 28.454 -1.155 RESID 59 (F): N 120.400 120.400 124.613 -4.213 RESID 59 (F): C 175.500 175.500 176.588 -1.088 RESID 59 (F): CA 57.200 57.200 58.131 -0.931 RESID 59 (F): CB 39.300 39.300 39.877 -0.577 RESID 59 (F): H 7.710 7.710 8.083 -0.373 RESID 60 (D): N 120.800 120.800 118.234 2.566 RESID 60 (D): HA 4.490 4.490 3.956 0.534 RESID 60 (D): CA 54.300 54.300 56.055 -1.755 RESID 60 (D): CB 41.100 41.100 39.437 1.663 RESID 60 (D): H 8.180 8.180 8.465 -0.285 RESID 61 (H): N 118.300 118.300 119.764 -1.464 RESID 61 (H): HA 4.390 4.390 4.334 0.056 RESID 61 (H): CA 56.700 56.700 58.282 -1.581 RESID 61 (H): CB 28.800 28.800 29.900 -1.100 RESID 61 (H): H 8.550 8.550 8.295 0.255 RESID 62 (I): HA 4.010 4.010 4.117 -0.107 RESID 62 (I): C 173.800 173.800 175.025 -1.225 RESID 62 (I): CA 66.500 66.500 60.424 6.076 RESID 62 (I): CB 40.100 40.100 36.650 3.450 RESID 63 (D): N 125.100 125.100 122.491 2.609 RESID 63 (D): HA 4.600 4.600 4.417 0.183 RESID 63 (D): CA 52.800 52.800 55.574 -2.774 RESID 63 (D): CB 40.500 40.500 42.973 -2.473 RESID 63 (D): H 8.360 8.360 7.748 0.612 RESID 64 (I): HA 3.670 3.670 3.924 -0.254 RESID 64 (I): C 177.000 177.000 176.496 0.504 RESID 64 (I): CA 62.100 62.100 62.978 -0.878 RESID 64 (I): CB 36.600 36.600 38.396 -1.796 RESID 65 (G): N 107.600 107.600 108.130 -0.530 RESID 65 (G): C 177.000 177.000 175.844 1.156 RESID 65 (G): CA 47.300 47.300 46.897 0.403 RESID 65 (G): H 8.440 8.440 7.877 0.563 RESID 66 (V): N 121.800 121.800 122.216 -0.416 RESID 66 (V): HA 3.760 3.760 3.619 0.141 RESID 66 (V): C 178.500 178.500 177.563 0.937 RESID 66 (V): CA 65.600 65.600 65.602 -0.002 RESID 66 (V): CB 32.000 32.000 31.671 0.329 RESID 66 (V): H 7.550 7.550 8.278 -0.728 RESID 67 (L): N 120.900 120.900 118.716 2.184 RESID 67 (L): HA 4.070 4.070 4.005 0.065 RESID 67 (L): C 179.000 179.000 179.192 -0.192 RESID 67 (L): CA 57.600 57.600 57.691 -0.092 RESID 67 (L): CB 42.300 42.300 40.472 1.828 RESID 67 (L): H 7.650 7.650 7.478 0.172 RESID 68 (I): N 118.900 118.900 117.591 1.309 RESID 68 (I): HA 3.710 3.710 3.789 -0.079 RESID 68 (I): C 179.500 179.500 178.403 1.097 RESID 68 (I): CA 65.200 65.200 64.841 0.359 RESID 68 (I): CB 37.500 37.500 37.524 -0.024 RESID 68 (I): H 8.580 8.580 7.477 1.103 RESID 69 (T): N 118.100 118.100 115.610 2.490 RESID 69 (T): HA 3.940 3.940 4.010 -0.070 RESID 69 (T): C 176.200 176.200 176.444 -0.244 RESID 69 (T): CA 66.600 66.600 65.919 0.681 RESID 69 (T): CB 68.500 68.500 68.505 -0.005 RESID 69 (T): H 7.840 7.840 7.638 0.202 RESID 70 (Q): N 121.600 121.600 120.400 1.200 RESID 70 (Q): HA 4.110 4.110 4.133 -0.023 RESID 70 (Q): C 178.100 178.100 178.117 -0.017 RESID 70 (Q): CA 59.100 59.100 58.738 0.362 RESID 70 (Q): CB 28.300 28.300 28.881 -0.581 RESID 70 (Q): H 8.100 8.100 7.570 0.530 RESID 71 (M): N 118.700 118.700 119.445 -0.745 RESID 71 (M): HA 4.010 4.010 4.407 -0.397 RESID 71 (M): C 176.300 176.300 178.865 -2.565 RESID 71 (M): CA 58.100 58.100 59.046 -0.946 RESID 71 (M): CB 33.600 33.600 32.646 0.954 RESID 71 (M): H 8.350 8.350 8.628 -0.278 RESID 72 (T): N 111.600 111.600 112.138 -0.538 RESID 72 (T): HA 3.940 3.940 4.028 -0.088 RESID 72 (T): C 175.800 175.800 175.658 0.142 RESID 72 (T): CA 65.300 65.300 65.069 0.231 RESID 72 (T): CB 69.100 69.100 68.985 0.115 RESID 72 (T): H 7.840 7.840 7.867 -0.027 RESID 73 (D): N 121.100 121.100 119.351 1.749 RESID 73 (D): HA 4.530 4.530 4.671 -0.141 RESID 73 (D): C 176.600 176.600 176.090 0.510 RESID 73 (D): CA 56.200 56.200 55.616 0.584 RESID 73 (D): CB 41.400 41.400 42.240 -0.840 RESID 73 (D): H 7.840 7.840 7.653 0.187 RESID 74 (E): N 121.100 121.100 118.738 2.362 RESID 74 (E): HA 4.340 4.340 4.623 -0.283 RESID 74 (E): C 173.800 173.800 175.249 -1.449 RESID 74 (E): CA 55.500 55.500 55.447 0.053 RESID 74 (E): CB 30.600 30.600 31.750 -1.150 RESID 74 (E): H 7.980 7.980 8.482 -0.502 RESID 75 (M): N 125.800 125.800 126.729 -0.929 RESID 75 (M): HA 4.710 4.710 4.706 0.004 RESID 75 (M): CA 53.800 53.800 54.157 -0.357 RESID 75 (M): CB 31.700 31.700 32.164 -0.464 RESID 75 (M): H 8.380 8.380 8.641 -0.261 RESID 76 (P): HA 4.510 4.510 4.379 0.131 RESID 76 (P): C 175.700 175.700 176.348 -0.648 RESID 76 (P): CA 62.000 62.000 64.191 -2.191 RESID 76 (P): CB 31.800 31.800 32.321 -0.521 RESID 77 (R): N 119.700 119.700 118.425 1.275 RESID 77 (R): HA 4.270 4.270 4.557 -0.287 RESID 77 (R): CA 55.800 55.800 54.960 0.840 RESID 77 (R): CB 30.700 30.700 33.030 -2.330 RESID 77 (R): H 8.940 8.940 8.054 0.886 RESID 78 (E): N 124.700 124.700 124.804 -0.104 RESID 78 (E): HA 3.960 3.960 3.990 -0.030 RESID 78 (E): C 179.000 179.000 178.243 0.757 RESID 78 (E): CA 59.800 59.800 59.768 0.032 RESID 78 (E): CB 29.000 29.000 29.722 -0.722 RESID 78 (E): H 9.170 9.170 9.006 0.164 RESID 79 (E): N 116.800 116.800 120.509 -3.709 RESID 79 (E): HA 4.120 4.120 4.266 -0.146 RESID 79 (E): C 179.100 179.100 178.549 0.551 RESID 79 (E): CA 59.700 59.700 59.892 -0.192 RESID 79 (E): CB 29.000 29.000 29.290 -0.290 RESID 79 (E): H 9.660 9.660 8.765 0.895 RESID 80 (D): N 120.000 120.000 118.719 1.281 RESID 80 (D): HA 4.690 4.690 4.446 0.244 RESID 80 (D): C 177.300 177.300 178.722 -1.422 RESID 80 (D): CA 57.400 57.400 57.361 0.039 RESID 80 (D): CB 41.600 41.600 40.487 1.113 RESID 80 (D): H 7.310 7.310 8.407 -1.097 RESID 81 (I): N 120.100 120.100 120.169 -0.069 RESID 81 (I): HA 3.490 3.490 3.725 -0.235 RESID 81 (I): CA 66.300 66.300 65.477 0.823 RESID 81 (I): CB 38.300 38.300 38.008 0.292 RESID 81 (I): H 7.610 7.610 8.178 -0.568 RESID 82 (E): N 118.100 118.100 119.179 -1.079 RESID 82 (E): HA 4.280 4.280 4.095 0.185 RESID 82 (E): C 177.800 177.800 178.774 -0.974 RESID 82 (E): CA 58.000 58.000 59.270 -1.270 RESID 82 (E): CB 28.800 28.800 29.083 -0.283 RESID 82 (E): H 8.550 8.550 8.609 -0.059 RESID 83 (R): N 119.900 119.900 121.197 -1.297 RESID 83 (R): HA 4.030 4.030 4.098 -0.068 RESID 83 (R): C 179.400 179.400 178.825 0.575 RESID 83 (R): CA 59.900 59.900 59.351 0.549 RESID 83 (R): CB 29.600 29.600 30.411 -0.811 RESID 83 (R): H 7.590 7.590 8.196 -0.606 RESID 84 (V): N 120.400 120.400 119.853 0.547 RESID 84 (V): HA 3.750 3.750 3.886 -0.136 RESID 84 (V): C 177.400 177.400 177.492 -0.092 RESID 84 (V): CA 66.900 66.900 65.517 1.383 RESID 84 (V): CB 31.900 31.900 31.784 0.116 RESID 84 (V): H 7.550 7.550 8.411 -0.861 RESID 85 (R): N 121.600 121.600 119.895 1.705 RESID 85 (R): HA 4.010 4.010 4.286 -0.276 RESID 85 (R): C 178.100 178.100 178.595 -0.495 RESID 85 (R): CA 60.900 60.900 60.091 0.809 RESID 85 (R): CB 30.200 30.200 30.038 0.162 RESID 85 (R): H 9.090 9.090 8.487 0.603 RESID 86 (R): N 115.600 115.600 118.244 -2.644 RESID 86 (R): HA 3.880 3.880 4.145 -0.265 RESID 86 (R): C 179.000 179.000 178.654 0.346 RESID 86 (R): CA 59.400 59.400 59.031 0.369 RESID 86 (R): CB 30.400 30.400 29.507 0.893 RESID 86 (R): H 8.660 8.660 8.503 0.157 RESID 87 (H): N 118.000 118.000 120.130 -2.130 RESID 87 (H): HA 4.360 4.360 4.305 0.055 RESID 87 (H): C 178.400 178.400 177.422 0.978 RESID 87 (H): CA 59.600 59.600 59.431 0.169 RESID 87 (H): CB 30.700 30.700 30.029 0.671 RESID 87 (H): H 7.640 7.640 7.730 -0.090 RESID 88 (L): N 119.600 119.600 118.768 0.832 RESID 88 (L): HA 3.580 3.580 4.144 -0.564 RESID 88 (L): C 180.000 180.000 179.007 0.993 RESID 88 (L): CA 57.200 57.200 57.060 0.140 RESID 88 (L): CB 42.600 42.600 41.205 1.395 RESID 88 (L): H 8.650 8.650 8.579 0.071 RESID 89 (A): N 118.500 118.500 122.660 -4.160 RESID 89 (A): HA 5.360 5.360 4.812 0.548 RESID 89 (A): C 180.400 180.400 180.033 0.367 RESID 89 (A): CA 53.600 53.600 54.806 -1.206 RESID 89 (A): CB 18.100 18.100 18.502 -0.402 RESID 89 (A): H 8.870 8.870 8.370 0.500 RESID 90 (L): N 119.400 119.400 117.514 1.886 RESID 90 (L): HA 4.210 4.210 4.002 0.208 RESID 90 (L): C 179.100 179.100 179.096 0.004 RESID 90 (L): CA 57.500 57.500 57.054 0.446 RESID 90 (L): CB 41.700 41.700 41.629 0.071 RESID 90 (L): H 7.390 7.390 7.803 -0.413 RESID 91 (Q): N 114.500 114.500 116.018 -1.518 RESID 91 (Q): HA 4.700 4.700 4.381 0.319 RESID 91 (Q): C 175.800 175.800 176.827 -1.027 RESID 91 (Q): CA 54.500 54.500 56.129 -1.629 RESID 91 (Q): CB 28.100 28.100 29.983 -1.883 RESID 91 (Q): H 7.810 7.810 7.909 -0.099 RESID 92 (G): N 107.900 107.900 105.245 2.655 RESID 92 (G): C 172.100 172.100 171.704 0.396 RESID 92 (G): CA 44.000 44.000 45.108 -1.109 RESID 92 (G): H 7.710 7.710 8.199 -0.489 RESID 93 (W): N 114.200 114.200 121.849 -7.649 RESID 93 (W): CA 56.000 56.000 55.001 0.999 RESID 93 (W): CB 29.200 29.200 30.567 -1.367 RESID 93 (W): H 8.450 8.450 8.360 0.090 RESID 94 (P): HA 4.460 4.460 4.028 0.432 RESID 94 (P): CA 62.800 62.800 64.103 -1.303 RESID 94 (P): CB 31.600 31.600 31.017 0.583 RESID 95 (L): HA 3.500 3.500 4.113 -0.613 RESID 95 (L): C 175.000 175.000 177.959 -2.959 RESID 95 (L): CA 56.100 56.100 56.539 -0.439 RESID 95 (L): CB 42.100 42.100 40.687 1.413 RESID 96 (D): N 114.000 114.000 119.156 -5.156 RESID 96 (D): HA 4.950 4.950 4.670 0.280 RESID 96 (D): C 175.800 175.800 176.000 -0.200 RESID 96 (D): CA 54.000 54.000 55.830 -1.830 RESID 96 (D): CB 41.900 41.900 42.057 -0.157 RESID 96 (D): H 7.230 7.230 7.685 -0.455 RESID 97 (D): N 123.200 123.200 119.403 3.797 RESID 97 (D): HA 4.610 4.610 4.995 -0.385 RESID 97 (D): CA 53.500 53.500 51.409 2.091 RESID 97 (D): CB 38.700 38.700 43.593 -4.893 RESID 97 (D): H 7.420 7.420 7.782 -0.362 RESID 98 (P): HA 4.290 4.290 4.975 -0.685 RESID 98 (P): C 177.500 177.500 177.163 0.337 RESID 98 (P): CA 62.700 62.700 62.383 0.317 RESID 98 (P): CB 31.900 31.900 33.531 -1.631 RESID 99 (R): N 121.300 121.300 120.884 0.416 RESID 99 (R): HA 3.710 3.710 4.103 -0.393 RESID 99 (R): C 176.500 176.500 176.466 0.034 RESID 99 (R): CA 56.100 56.100 57.877 -1.778 RESID 99 (R): CB 30.500 30.500 30.219 0.281 RESID 99 (R): H 8.390 8.390 8.458 -0.068 RESID 100 (D): N 119.600 119.600 119.447 0.153 RESID 100 (D): HA 4.500 4.500 4.611 -0.111 RESID 100 (D): C 177.000 177.000 176.211 0.789 RESID 100 (D): CA 54.700 54.700 53.820 0.880 RESID 100 (D): CB 40.900 40.900 41.906 -1.006 RESID 100 (D): H 8.260 8.260 7.724 0.536 RESID 101 (G): N 109.300 109.300 111.169 -1.869 RESID 101 (G): CA 45.400 45.400 44.985 0.415 RESID 101 (G): H 8.450 8.450 8.440 0.010 RESID 102 (E): N 119.800 119.800 121.283 -1.483 RESID 102 (E): HA 4.310 4.310 4.334 -0.024 RESID 102 (E): CA 56.000 56.000 55.925 0.075 RESID 102 (E): CB 30.500 30.500 30.613 -0.113 RESID 102 (E): H 8.140 8.140 7.988 0.152 RESID 103 (E): N 123.000 123.000 126.037 -3.037 RESID 103 (E): HA 4.560 4.560 4.417 0.143 RESID 103 (E): CA 54.300 54.300 54.556 -0.256 RESID 103 (E): CB 29.600 29.600 29.687 -0.087 RESID 103 (E): H 8.580 8.580 8.491 0.089 RESID 104 (P): HA 4.480 4.480 4.259 0.221 RESID 104 (P): C 176.800 176.800 176.409 0.391 RESID 104 (P): CA 63.400 63.400 63.971 -0.571 RESID 104 (P): CB 32.100 32.100 31.965 0.135 RESID 105 (D): N 120.400 120.400 119.650 0.750 RESID 105 (D): HA 4.580 4.580 4.629 -0.049 RESID 105 (D): C 177.100 177.100 176.246 0.854 RESID 105 (D): CA 54.300 54.300 54.598 -0.298 RESID 105 (D): CB 41.400 41.400 40.030 1.370 RESID 105 (D): H 8.500 8.500 8.129 0.371 RESID 106 (G): N 109.300 109.300 110.700 -1.400 RESID 106 (G): C 174.600 174.600 174.480 0.120 RESID 106 (G): CA 45.400 45.400 45.275 0.125 RESID 106 (G): H 8.360 8.360 8.042 0.318 RESID 107 (E): N 120.400 120.400 121.839 -1.439 RESID 107 (E): HA 4.340 4.340 3.855 0.485 RESID 107 (E): C 177.100 177.100 177.602 -0.502 RESID 107 (E): CA 56.500 56.500 58.515 -2.015 RESID 107 (E): CB 30.200 30.200 29.043 1.157 RESID 107 (E): H 8.410 8.410 8.683 -0.273 RESID 108 (S): N 116.600 116.600 116.895 -0.295 RESID 108 (S): HA 4.450 4.450 4.117 0.333 RESID 108 (S): C 175.300 175.300 176.324 -1.024 RESID 108 (S): CA 58.700 58.700 60.795 -2.095 RESID 108 (S): CB 63.800 63.800 63.587 0.213 RESID 108 (S): H 8.460 8.460 8.331 0.129 RESID 109 (G): N 110.800 110.800 110.165 0.635 RESID 109 (G): C 174.500 174.500 174.300 0.200 RESID 109 (G): CA 45.300 45.300 45.295 0.005 RESID 109 (G): H 8.500 8.500 8.588 -0.088 RESID 110 (G): N 108.800 108.800 108.506 0.294 RESID 110 (G): CA 44.400 44.400 44.751 -0.351 RESID 110 (G): H 8.140 8.140 7.744 0.396 RESID 111 (P): HA 4.610 4.610 4.476 0.134 RESID 111 (P): C 176.000 176.000 176.810 -0.810 RESID 111 (P): CA 62.600 62.600 63.933 -1.333 RESID 111 (P): CB 34.600 34.600 32.129 2.471 N HA C CA CB H RESID 3 (G): 6.324 ----- -0.697 0.061 ----- 0.054 RESID 4 (S): 0.024 -0.309 1.988 -0.186 -1.687 -0.498 RESID 5 (M): 1.851 -0.308 ----- 0.358 -1.840 0.629 RESID 6 (V): 0.037 -0.440 1.134 2.264 -1.185 -0.081 RESID 7 (N): 3.288 0.048 -1.741 -0.607 -1.220 -0.254 RESID 8 (A): 0.711 ----- 0.611 0.388 -0.413 0.305 RESID 9 (F): 1.906 0.187 -0.032 -0.340 0.272 0.607 RESID 10 (L): -2.411 -0.466 0.366 -0.525 0.031 0.092 RESID 11 (A): 0.111 0.025 1.333 -0.232 -0.185 -0.289 RESID 12 (K): 1.130 -0.036 0.868 0.548 -0.408 0.126 RESID 13 (I): 0.491 -0.156 -0.184 -0.882 -1.326 -0.462 RESID 14 (A): 0.409 -0.167 -0.658 0.477 -0.117 0.044 RESID 15 (A): -2.882 -0.014 1.503 0.200 -0.820 -0.040 RESID 16 (W): 1.363 0.265 0.535 -1.883 -0.914 -0.568 RESID 17 (L): 1.181 0.353 0.418 0.296 0.440 0.077 RESID 18 (N): -1.216 -0.021 -0.091 -0.550 0.423 0.049 RESID 19 (A): -0.199 -0.124 1.229 0.039 -0.875 -0.165 RESID 20 (G): -1.280 ----- -0.156 0.313 ----- 0.323 RESID 21 (Y): 2.656 0.265 ----- 1.048 -0.843 -0.056 RESID 22 (P): ----- 0.024 1.835 0.978 -0.085 ----- RESID 23 (E): 0.752 0.180 -0.210 -1.016 -0.268 0.589 RESID 24 (G): -1.137 ----- -0.228 -1.658 ----- -0.321 RESID 25 (V): 0.073 -0.184 ----- 0.130 0.811 0.150 RESID 26 (P): ----- -0.093 -0.556 0.273 0.112 ----- RESID 27 (G): -0.097 ----- ----- 1.291 ----- 0.124 RESID 28 (P): ----- 0.103 -1.377 -0.675 0.459 ----- RESID 29 (D): -2.065 -0.227 -1.069 -2.053 -0.480 -0.159 RESID 30 (R): -1.831 -0.354 -2.012 2.010 0.184 -0.663 RESID 31 (V): -2.496 -0.003 ----- 0.111 -0.551 0.852 RESID 32 (P): ----- ----- -1.604 -0.805 -0.416 ----- RESID 33 (L): -5.566 0.053 0.065 0.324 0.199 -0.084 RESID 34 (L): 1.281 -0.109 ----- 0.515 0.628 -0.143 RESID 35 (A): 0.581 -0.015 0.386 0.525 -0.543 0.600 RESID 36 (L): -1.106 -0.152 0.856 0.679 0.805 -0.073 RESID 37 (L): -3.228 0.074 0.954 -0.052 1.225 0.181 RESID 38 (T): 1.582 0.182 -0.828 -0.423 1.701 0.049 RESID 39 (R): -1.926 0.034 -0.235 0.784 0.239 -0.439 RESID 40 (R): -2.349 ----- -1.937 -1.194 2.993 -0.245 RESID 41 (L): -2.377 ----- -0.164 -1.778 2.527 0.294 RESID 42 (T): -4.772 0.099 -0.130 -0.424 0.728 0.384 RESID 43 (N): 0.236 -0.096 0.499 -1.201 -0.920 0.382 RESID 44 (D): -1.122 0.048 1.376 ----- -0.444 -0.292 RESID 45 (E): 2.533 -0.084 ----- 0.330 0.522 0.236 RESID 46 (I): -1.890 -0.332 ----- 1.735 -0.061 -0.170 RESID 47 (K): -0.294 -0.116 -0.354 0.391 0.293 0.124 RESID 48 (A): -2.346 0.050 ----- 0.146 -0.349 -0.432 RESID 49 (I): 1.721 -0.095 -0.730 1.252 1.595 -0.208 RESID 50 (A): -0.597 -0.149 0.073 0.281 -0.161 1.212 RESID 51 (E): -1.077 -0.187 ----- 0.593 -0.057 -0.100 RESID 52 (D): 0.618 -0.119 -0.122 0.662 1.355 -0.216 RESID 53 (L): -2.114 -0.298 -0.252 0.023 -0.713 0.128 RESID 54 (E): -0.006 0.181 0.783 -0.040 0.613 -0.442 RESID 55 (K): 1.427 0.044 ----- 0.714 0.458 0.225 RESID 56 (R): -0.954 0.086 ----- -1.466 -0.226 0.500 RESID 57 (A): ----- 0.013 ----- -0.079 -1.068 ----- RESID 58 (H): ----- -0.068 ----- 0.776 -1.155 ----- RESID 59 (F): -4.213 ----- -1.088 -0.931 -0.577 -0.373 RESID 60 (D): 2.566 0.534 ----- -1.755 1.663 -0.285 RESID 61 (H): -1.464 0.056 ----- -1.581 -1.100 0.255 RESID 62 (I): ----- -0.107 -1.225 6.076 3.450 ----- RESID 63 (D): 2.609 0.183 ----- -2.774 -2.473 0.612 RESID 64 (I): ----- -0.254 0.504 -0.878 -1.796 ----- RESID 65 (G): -0.530 ----- 1.156 0.403 ----- 0.563 RESID 66 (V): -0.416 0.141 0.937 -0.002 0.329 -0.728 RESID 67 (L): 2.184 0.065 -0.192 -0.092 1.828 0.172 RESID 68 (I): 1.309 -0.079 1.097 0.359 -0.024 1.103 RESID 69 (T): 2.490 -0.070 -0.244 0.681 -0.005 0.202 RESID 70 (Q): 1.200 -0.023 -0.017 0.362 -0.581 0.530 RESID 71 (M): -0.745 -0.397 -2.565 -0.946 0.954 -0.278 RESID 72 (T): -0.538 -0.088 0.142 0.231 0.115 -0.027 RESID 73 (D): 1.749 -0.141 0.510 0.584 -0.840 0.187 RESID 74 (E): 2.362 -0.283 -1.449 0.053 -1.150 -0.502 RESID 75 (M): -0.929 0.004 ----- -0.357 -0.464 -0.261 RESID 76 (P): ----- 0.131 -0.648 -2.191 -0.521 ----- RESID 77 (R): 1.275 -0.287 ----- 0.840 -2.330 0.886 RESID 78 (E): -0.104 -0.030 0.757 0.032 -0.722 0.164 RESID 79 (E): -3.709 -0.146 0.551 -0.192 -0.290 0.895 RESID 80 (D): 1.281 0.244 -1.422 0.039 1.113 -1.097 RESID 81 (I): -0.069 -0.235 ----- 0.823 0.292 -0.568 RESID 82 (E): -1.079 0.185 -0.974 -1.270 -0.283 -0.059 RESID 83 (R): -1.297 -0.068 0.575 0.549 -0.811 -0.606 RESID 84 (V): 0.547 -0.136 -0.092 1.383 0.116 -0.861 RESID 85 (R): 1.705 -0.276 -0.495 0.809 0.162 0.603 RESID 86 (R): -2.644 -0.265 0.346 0.369 0.893 0.157 RESID 87 (H): -2.130 0.055 0.978 0.169 0.671 -0.090 RESID 88 (L): 0.832 -0.564 0.993 0.140 1.395 0.071 RESID 89 (A): -4.160 0.548 0.367 -1.206 -0.402 0.500 RESID 90 (L): 1.886 0.208 0.004 0.446 0.071 -0.413 RESID 91 (Q): -1.518 0.319 -1.027 -1.629 -1.883 -0.099 RESID 92 (G): 2.655 ----- 0.396 -1.109 ----- -0.489 RESID 93 (W): -7.649 ----- ----- 0.999 -1.367 0.090 RESID 94 (P): ----- 0.432 ----- -1.303 0.583 ----- RESID 95 (L): ----- -0.613 -2.959 -0.439 1.413 ----- RESID 96 (D): -5.156 0.280 -0.200 -1.830 -0.157 -0.455 RESID 97 (D): 3.797 -0.385 ----- 2.091 -4.893 -0.362 RESID 98 (P): ----- -0.685 0.337 0.317 -1.631 ----- RESID 99 (R): 0.416 -0.393 0.034 -1.778 0.281 -0.068 RESID 100 (D): 0.153 -0.111 0.789 0.880 -1.006 0.536 RESID 101 (G): -1.869 ----- ----- 0.415 ----- 0.010 RESID 102 (E): -1.483 -0.024 ----- 0.075 -0.113 0.152 RESID 103 (E): -3.037 0.143 ----- -0.256 -0.087 0.089 RESID 104 (P): ----- 0.221 0.391 -0.571 0.135 ----- RESID 105 (D): 0.750 -0.049 0.854 -0.298 1.370 0.371 RESID 106 (G): -1.400 ----- 0.120 0.125 ----- 0.318 RESID 107 (E): -1.439 0.485 -0.502 -2.015 1.157 -0.273 RESID 108 (S): -0.295 0.333 -1.024 -2.095 0.213 0.129 RESID 109 (G): 0.635 ----- 0.200 0.005 ----- -0.088 RESID 110 (G): 0.294 ----- ----- -0.351 ----- 0.396 RESID 111 (P): ----- 0.134 -0.810 -1.333 2.471 ----- DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 95 Average Difference: 0.318 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 112 Average Difference: 0.019 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 83 Average Difference: 0.041 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 109 Average Difference: 0.069 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 100 Average Difference: 0.060 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 95 Average Difference: -0.031 +/- 0.426 ppm