For BMRB entry 19910: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 123.942 -0.772 RESID 2 (L): HA 4.588 4.588 4.765 -0.177 RESID 2 (L): C 176.260 176.260 176.505 -0.245 RESID 2 (L): CA 53.730 53.730 54.847 -1.117 RESID 2 (L): CB 44.290 44.290 43.396 0.894 RESID 2 (L): H 8.690 8.690 8.567 0.123 RESID 3 (T): N 120.960 120.960 120.088 0.872 RESID 3 (T): HA 5.193 5.193 4.490 0.703 RESID 3 (T): CA 59.990 59.990 60.735 -0.745 RESID 3 (T): CB 69.950 69.950 68.861 1.089 RESID 3 (T): H 8.850 8.850 8.393 0.457 RESID 4 (P): HA 4.718 4.718 4.357 0.361 RESID 4 (P): C 175.870 175.870 177.153 -1.283 RESID 4 (P): CA 62.080 62.080 62.642 -0.562 RESID 4 (P): CB 31.950 31.950 32.107 -0.157 RESID 5 (A): N 122.560 122.560 126.914 -4.354 RESID 5 (A): HA 4.348 4.348 4.228 0.120 RESID 5 (A): C 176.360 176.360 176.310 0.050 RESID 5 (A): CA 52.280 52.280 51.117 1.163 RESID 5 (A): CB 18.880 18.880 17.451 1.429 RESID 5 (A): H 8.400 8.400 8.456 -0.056 RESID 6 (F): N 115.160 115.160 118.229 -3.069 RESID 6 (F): HA 5.537 5.537 4.432 1.105 RESID 6 (F): C 172.590 172.590 175.212 -2.622 RESID 6 (F): CA 55.430 55.430 57.702 -2.272 RESID 6 (F): CB 42.240 42.240 39.615 2.625 RESID 6 (F): H 7.740 7.740 7.904 -0.164 RESID 7 (D): N 118.960 118.960 119.526 -0.566 RESID 7 (D): HA 4.813 4.813 4.811 0.002 RESID 7 (D): C 174.530 174.530 173.888 0.642 RESID 7 (D): CA 53.370 53.370 53.671 -0.301 RESID 7 (D): CB 45.380 45.380 44.822 0.558 RESID 7 (D): H 8.910 8.910 8.618 0.292 RESID 8 (L): N 123.470 123.470 120.799 2.671 RESID 8 (L): HA 5.284 5.284 4.607 0.677 RESID 8 (L): C 175.420 175.420 176.126 -0.706 RESID 8 (L): CA 53.850 53.850 53.570 0.280 RESID 8 (L): CB 45.620 45.620 44.257 1.363 RESID 8 (L): H 8.750 8.750 8.329 0.421 RESID 9 (S): N 115.920 115.920 117.009 -1.089 RESID 9 (S): HA 4.486 4.486 4.808 -0.322 RESID 9 (S): C 171.680 171.680 173.341 -1.661 RESID 9 (S): CA 57.000 57.000 57.054 -0.054 RESID 9 (S): CB 65.590 65.590 66.061 -0.472 RESID 9 (S): H 8.860 8.860 8.825 0.035 RESID 10 (Q): N 115.230 115.230 121.675 -6.445 RESID 10 (Q): HA 5.375 5.375 4.456 0.919 RESID 10 (Q): C 172.130 172.130 173.586 -1.456 RESID 10 (Q): CA 54.270 54.270 54.483 -0.213 RESID 10 (Q): CB 32.990 32.990 31.288 1.702 RESID 10 (Q): H 8.800 8.800 8.343 0.457 RESID 11 (D): N 124.270 124.270 123.981 0.289 RESID 11 (D): HA 4.768 4.768 5.076 -0.308 RESID 11 (D): CA 52.530 52.530 50.957 1.573 RESID 11 (D): CB 42.200 42.200 42.088 0.112 RESID 11 (D): H 8.680 8.680 8.611 0.069 RESID 12 (P): HA 4.050 4.050 4.325 -0.275 RESID 12 (P): C 175.290 175.290 175.939 -0.649 RESID 12 (P): CA 66.920 66.920 64.628 2.292 RESID 12 (P): CB 31.950 31.950 32.153 -0.203 RESID 13 (D): N 110.550 110.550 114.004 -3.454 RESID 13 (D): HA 4.632 4.632 4.606 0.026 RESID 13 (D): C 176.480 176.480 174.096 2.384 RESID 13 (D): CA 54.940 54.940 53.799 1.141 RESID 13 (D): CB 44.410 44.410 42.401 2.009 RESID 13 (D): H 7.990 7.990 8.311 -0.321 RESID 14 (F): N 118.880 118.880 116.287 2.593 RESID 14 (F): HA 5.049 5.049 5.016 0.033 RESID 14 (F): C 174.690 174.690 173.166 1.524 RESID 14 (F): CA 57.600 57.600 57.319 0.281 RESID 14 (F): CB 42.960 42.960 43.469 -0.510 RESID 14 (F): H 8.390 8.390 7.997 0.393 RESID 15 (L): N 123.990 123.990 121.675 2.315 RESID 15 (L): HA 4.613 4.613 4.727 -0.114 RESID 15 (L): C 174.780 174.780 174.858 -0.078 RESID 15 (L): CA 53.250 53.250 54.175 -0.925 RESID 15 (L): CB 45.020 45.020 44.171 0.849 RESID 15 (L): H 9.200 9.200 9.102 0.098 RESID 16 (T): N 122.960 122.960 123.915 -0.955 RESID 16 (T): HA 4.849 4.849 4.988 -0.139 RESID 16 (T): C 172.810 172.810 173.947 -1.137 RESID 16 (T): CA 62.690 62.690 61.546 1.144 RESID 16 (T): CB 69.340 69.340 70.442 -1.102 RESID 16 (T): H 9.000 9.000 8.885 0.115 RESID 17 (I): N 126.630 126.630 122.205 4.425 RESID 17 (I): HA 4.439 4.439 4.304 0.135 RESID 17 (I): C 172.580 172.580 173.649 -1.069 RESID 17 (I): CA 60.030 60.030 59.435 0.595 RESID 17 (I): CB 39.450 39.450 41.685 -2.235 RESID 17 (I): H 8.680 8.680 8.231 0.449 RESID 18 (A): N 130.190 130.190 125.582 4.608 RESID 18 (A): HA 5.215 5.215 5.370 -0.155 RESID 18 (A): C 176.660 176.660 175.647 1.013 RESID 18 (A): CA 49.980 49.980 50.444 -0.464 RESID 18 (A): CB 20.570 20.570 21.971 -1.401 RESID 18 (A): H 8.490 8.490 8.333 0.157 RESID 19 (I): N 124.920 124.920 123.478 1.442 RESID 19 (I): HA 4.307 4.307 4.433 -0.126 RESID 19 (I): C 174.710 174.710 174.708 0.002 RESID 19 (I): CA 60.990 60.990 60.255 0.735 RESID 19 (I): CB 40.900 40.900 40.535 0.365 RESID 19 (I): H 9.590 9.590 8.657 0.933 RESID 20 (R): N 128.960 128.960 128.698 0.262 RESID 20 (R): HA 4.642 4.642 4.775 -0.133 RESID 20 (R): C 174.890 174.890 175.079 -0.189 RESID 20 (R): CA 56.030 56.030 55.550 0.480 RESID 20 (R): CB 29.530 29.530 31.101 -1.571 RESID 20 (R): H 8.600 8.600 8.630 -0.030 RESID 21 (V): N 120.400 120.400 120.546 -0.146 RESID 21 (V): HA 4.010 4.010 4.616 -0.606 RESID 21 (V): C 174.950 174.950 174.721 0.229 RESID 21 (V): CA 59.420 59.420 60.669 -1.248 RESID 21 (V): CB 33.280 33.280 35.579 -2.299 RESID 21 (V): H 8.020 8.020 8.359 -0.339 RESID 22 (S): N 118.050 118.050 118.860 -0.810 RESID 22 (S): HA 4.540 4.540 4.745 -0.205 RESID 22 (S): C 174.110 174.110 175.631 -1.521 RESID 22 (S): CA 59.540 59.540 58.489 1.051 RESID 22 (S): CB 63.600 63.600 64.237 -0.637 RESID 22 (S): H 7.770 7.770 8.623 -0.853 RESID 23 (Y): N 120.870 120.870 121.726 -0.856 RESID 23 (Y): HA 4.493 4.493 4.550 -0.057 RESID 23 (Y): C 175.310 175.310 175.463 -0.153 RESID 23 (Y): CA 58.210 58.210 56.941 1.269 RESID 23 (Y): CB 37.880 37.880 37.574 0.306 RESID 23 (Y): H 8.300 8.300 8.343 -0.043 RESID 24 (A): N 122.670 122.670 124.189 -1.519 RESID 24 (A): HA 4.303 4.303 4.226 0.077 RESID 24 (A): C 177.160 177.160 177.972 -0.812 RESID 24 (A): CA 52.520 52.520 53.043 -0.523 RESID 24 (A): CB 19.730 19.730 18.854 0.876 RESID 24 (A): H 7.910 7.910 7.969 -0.059 RESID 25 (R): N 119.060 119.060 120.711 -1.651 RESID 25 (R): HA 4.346 4.346 4.290 0.056 RESID 25 (R): C 175.830 175.830 175.154 0.676 RESID 25 (R): CA 55.550 55.550 56.293 -0.743 RESID 25 (R): CB 30.500 30.500 30.618 -0.118 RESID 25 (R): H 8.220 8.220 8.551 -0.331 RESID 26 (V): N 118.660 118.660 115.130 3.530 RESID 26 (V): HA 3.454 3.454 4.353 -0.899 RESID 26 (V): C 175.700 175.700 175.668 0.032 RESID 26 (V): CA 61.960 61.960 59.478 2.482 RESID 26 (V): CB 32.800 32.800 33.114 -0.314 RESID 26 (V): H 7.650 7.650 7.553 0.097 RESID 27 (S): N 116.090 116.090 118.709 -2.619 RESID 27 (S): HA 4.183 4.183 4.298 -0.115 RESID 27 (S): C 173.750 173.750 174.312 -0.562 RESID 27 (S): CA 58.570 58.570 60.270 -1.700 RESID 27 (S): CB 63.530 63.530 63.555 -0.025 RESID 27 (S): H 8.180 8.180 8.657 -0.477 RESID 28 (E): N 120.070 120.070 118.137 1.933 RESID 28 (E): HA 4.203 4.203 4.014 0.189 RESID 28 (E): C 174.790 174.790 174.466 0.324 RESID 28 (E): CA 55.550 55.550 55.317 0.233 RESID 28 (E): CB 30.620 30.620 31.561 -0.941 RESID 28 (E): H 7.400 7.400 7.749 -0.349 RESID 29 (F): N 120.340 120.340 119.030 1.310 RESID 29 (F): HA 4.487 4.487 4.855 -0.368 RESID 29 (F): C 174.580 174.580 175.755 -1.175 RESID 29 (F): CA 55.790 55.790 54.690 1.101 RESID 29 (F): CB 39.690 39.690 40.528 -0.838 RESID 29 (F): H 7.820 7.820 7.858 -0.038 RESID 30 (D): N 123.670 123.670 121.869 1.801 RESID 30 (D): HA 4.817 4.817 4.852 -0.035 RESID 30 (D): C 174.040 174.040 174.325 -0.285 RESID 30 (D): CA 53.850 53.850 53.836 0.014 RESID 30 (D): CB 43.450 43.450 44.060 -0.610 RESID 30 (D): H 8.420 8.420 8.274 0.146 RESID 31 (V): N 123.010 123.010 122.402 0.608 RESID 31 (V): HA 4.768 4.768 4.721 0.047 RESID 31 (V): C 173.980 173.980 174.992 -1.012 RESID 31 (V): CA 60.510 60.510 61.298 -0.788 RESID 31 (V): CB 34.730 34.730 33.320 1.410 RESID 31 (V): H 8.270 8.270 8.358 -0.088 RESID 32 (Y): N 127.340 127.340 127.750 -0.410 RESID 32 (Y): HA 4.624 4.624 4.813 -0.189 RESID 32 (Y): C 172.990 172.990 174.088 -1.098 RESID 32 (Y): CA 56.520 56.520 56.593 -0.072 RESID 32 (Y): CB 41.870 41.870 40.791 1.079 RESID 32 (Y): H 8.920 8.920 9.181 -0.261 RESID 33 (F): N 121.160 121.160 122.127 -0.967 RESID 33 (F): HA 5.106 5.106 5.994 -0.888 RESID 33 (F): C 173.100 173.100 174.565 -1.465 RESID 33 (F): CA 55.310 55.310 55.315 -0.005 RESID 33 (F): CB 40.420 40.420 42.323 -1.903 RESID 33 (F): H 7.510 7.510 8.535 -1.025 RESID 34 (E): N 120.460 120.460 122.938 -2.478 RESID 34 (E): HA 4.099 4.099 4.716 -0.617 RESID 34 (E): C 175.700 175.700 176.481 -0.781 RESID 34 (E): CA 56.640 56.640 55.327 1.313 RESID 34 (E): CB 31.340 31.340 31.418 -0.078 RESID 34 (E): H 8.190 8.190 8.525 -0.335 RESID 35 (G): N 117.400 117.400 115.939 1.461 RESID 35 (G): C 173.120 173.120 174.610 -1.490 RESID 35 (G): CA 47.680 47.680 47.361 0.319 RESID 35 (G): H 9.240 9.240 9.125 0.115 RESID 36 (S): N 122.510 122.510 116.297 6.213 RESID 36 (S): HA 4.795 4.795 4.689 0.106 RESID 36 (S): C 172.680 172.680 172.152 0.528 RESID 36 (S): CA 57.360 57.360 58.053 -0.693 RESID 36 (S): CB 64.500 64.500 65.196 -0.696 RESID 36 (S): H 8.930 8.930 8.668 0.262 RESID 37 (D): N 123.120 123.120 123.036 0.084 RESID 37 (D): HA 5.192 5.192 5.088 0.104 RESID 37 (D): C 174.170 174.170 174.230 -0.060 RESID 37 (D): CA 54.340 54.340 53.439 0.901 RESID 37 (D): CB 43.810 43.810 43.098 0.712 RESID 37 (D): H 8.600 8.600 8.217 0.383 RESID 38 (F): N 122.850 122.850 128.982 -6.132 RESID 38 (F): HA 5.053 5.053 5.648 -0.595 RESID 38 (F): C 172.810 172.810 173.342 -0.532 RESID 38 (F): CA 57.000 57.000 56.463 0.537 RESID 38 (F): CB 43.080 43.080 41.663 1.417 RESID 38 (F): H 8.340 8.340 9.310 -0.970 RESID 39 (K): N 126.630 126.630 129.161 -2.531 RESID 39 (K): HA 4.816 4.816 5.366 -0.550 RESID 39 (K): C 172.540 172.540 174.652 -2.112 RESID 39 (K): CA 54.890 54.890 54.483 0.407 RESID 39 (K): CB 36.790 36.790 36.079 0.711 RESID 39 (K): H 8.690 8.690 8.999 -0.309 RESID 40 (F): N 123.910 123.910 125.107 -1.197 RESID 40 (F): HA 4.923 4.923 5.228 -0.305 RESID 40 (F): C 171.900 171.900 173.921 -2.021 RESID 40 (F): CA 55.910 55.910 55.413 0.497 RESID 40 (F): CB 43.450 43.450 42.981 0.469 RESID 40 (F): H 8.750 8.750 9.167 -0.417 RESID 41 (Y): N 126.490 126.490 126.199 0.291 RESID 41 (Y): HA 4.958 4.958 4.684 0.274 RESID 41 (Y): C 173.070 173.070 173.547 -0.477 RESID 41 (Y): CA 55.670 55.670 56.855 -1.185 RESID 41 (Y): CB 41.510 41.510 40.360 1.150 RESID 41 (Y): H 8.450 8.450 8.488 -0.038 RESID 42 (A): N 129.720 129.720 126.246 3.474 RESID 42 (A): HA 4.024 4.024 4.864 -0.840 RESID 42 (A): C 174.350 174.350 175.400 -1.050 RESID 42 (A): CA 51.190 51.190 51.410 -0.221 RESID 42 (A): CB 20.330 20.330 21.305 -0.975 RESID 42 (A): H 7.970 7.970 8.046 -0.076 RESID 43 (K): N 124.250 124.250 122.159 2.091 RESID 43 (K): HA 3.634 3.634 3.948 -0.314 RESID 43 (K): CA 56.260 56.260 57.175 -0.915 RESID 43 (K): CB 32.860 32.860 29.920 2.940 RESID 43 (K): H 7.850 7.850 8.305 -0.455 RESID 44 (P): HA 4.487 4.487 4.163 0.324 RESID 44 (P): C 173.980 173.980 176.861 -2.881 RESID 44 (P): CA 64.380 64.380 64.680 -0.300 RESID 44 (P): CB 34.010 34.010 31.709 2.301 RESID 45 (Y): N 126.840 126.840 116.772 10.068 RESID 45 (Y): HA 5.274 5.274 4.427 0.847 RESID 45 (Y): C 175.290 175.290 175.316 -0.026 RESID 45 (Y): CA 58.330 58.330 58.086 0.244 RESID 45 (Y): CB 40.300 40.300 37.874 2.426 RESID 45 (Y): H 9.360 9.360 7.482 1.878 RESID 46 (F): N 121.470 121.470 126.095 -4.625 RESID 46 (F): HA 5.422 5.422 5.005 0.417 RESID 46 (F): C 173.180 173.180 173.788 -0.608 RESID 46 (F): CA 56.520 56.520 55.250 1.270 RESID 46 (F): CB 43.930 43.930 41.648 2.282 RESID 46 (F): H 8.870 8.870 8.590 0.280 RESID 47 (L): N 129.700 129.700 130.274 -0.574 RESID 47 (L): HA 4.565 4.565 4.439 0.126 RESID 47 (L): C 171.770 171.770 174.393 -2.623 RESID 47 (L): CA 53.130 53.130 53.665 -0.535 RESID 47 (L): CB 47.560 47.560 44.851 2.709 RESID 47 (L): H 8.850 8.850 8.556 0.294 RESID 48 (R): N 127.760 127.760 127.366 0.394 RESID 48 (R): HA 5.283 5.283 4.706 0.577 RESID 48 (R): C 174.090 174.090 174.412 -0.322 RESID 48 (R): CA 54.100 54.100 54.826 -0.726 RESID 48 (R): CB 33.160 33.160 30.956 2.204 RESID 48 (R): H 8.620 8.620 8.281 0.339 RESID 49 (L): N 122.890 122.890 129.043 -6.153 RESID 49 (L): HA 4.855 4.855 4.762 0.093 RESID 49 (L): C 175.880 175.880 175.603 0.277 RESID 49 (L): CA 52.880 52.880 53.918 -1.038 RESID 49 (L): CB 47.800 47.800 45.367 2.433 RESID 49 (L): H 8.970 8.970 9.306 -0.336 RESID 50 (T): N 118.610 118.610 120.308 -1.698 RESID 50 (T): HA 4.862 4.862 4.746 0.116 RESID 50 (T): C 174.610 174.610 174.235 0.375 RESID 50 (T): CA 61.110 61.110 61.657 -0.547 RESID 50 (T): CB 69.220 69.220 69.097 0.122 RESID 50 (T): H 8.670 8.670 8.413 0.257 RESID 51 (L): N 126.300 126.300 128.550 -2.250 RESID 51 (L): HA 4.302 4.302 4.330 -0.028 RESID 51 (L): CA 52.650 52.650 53.782 -1.131 RESID 51 (L): CB 41.950 41.950 41.642 0.308 RESID 51 (L): H 9.540 9.540 8.290 1.250 RESID 52 (P): HA 4.401 4.401 4.255 0.145 RESID 52 (P): C 174.240 174.240 176.180 -1.940 RESID 52 (P): CA 62.690 62.690 63.686 -0.996 RESID 52 (P): CB 30.620 30.620 32.093 -1.473 RESID 53 (G): N 105.990 105.990 107.010 -1.020 RESID 53 (G): C 170.520 170.520 172.641 -2.121 RESID 53 (G): CA 43.450 43.450 42.783 0.667 RESID 53 (G): H 6.550 6.550 6.346 0.204 RESID 54 (R): N 115.660 115.660 118.940 -3.280 RESID 54 (R): HA 4.347 4.347 5.135 -0.788 RESID 54 (R): C 176.940 176.940 174.891 2.049 RESID 54 (R): CA 55.890 55.890 55.128 0.762 RESID 54 (R): CB 32.310 32.310 34.168 -1.858 RESID 54 (R): H 8.210 8.210 8.402 -0.192 RESID 55 (I): N 118.910 118.910 125.063 -6.153 RESID 55 (I): HA 5.003 5.003 4.687 0.316 RESID 55 (I): C 175.310 175.310 174.908 0.402 RESID 55 (I): CA 58.500 58.500 58.714 -0.214 RESID 55 (I): CB 40.950 40.950 38.666 2.284 RESID 55 (I): H 8.640 8.640 8.876 -0.236 RESID 56 (V): N 118.140 118.140 124.847 -6.707 RESID 56 (V): HA 4.438 4.438 4.131 0.307 RESID 56 (V): C 172.920 172.920 175.112 -2.192 RESID 56 (V): CA 60.510 60.510 61.243 -0.733 RESID 56 (V): CB 34.850 34.850 33.424 1.426 RESID 56 (V): H 8.330 8.330 7.904 0.426 RESID 57 (E): N 123.300 123.300 125.616 -2.316 RESID 57 (E): HA 4.358 4.358 4.990 -0.632 RESID 57 (E): C 176.350 176.350 175.367 0.983 RESID 57 (E): CA 55.890 55.890 56.285 -0.395 RESID 57 (E): CB 29.880 29.880 30.668 -0.787 RESID 57 (E): H 8.380 8.380 8.664 -0.284 RESID 58 (N): N 121.570 121.570 121.855 -0.285 RESID 58 (N): HA 4.764 4.764 4.809 -0.045 RESID 58 (N): C 176.120 176.120 175.541 0.579 RESID 58 (N): CA 52.760 52.760 53.460 -0.700 RESID 58 (N): CB 38.970 38.970 39.237 -0.267 RESID 58 (N): H 8.360 8.360 9.071 -0.711 RESID 59 (G): N 112.050 112.050 109.126 2.924 RESID 59 (G): C 174.840 174.840 174.458 0.382 RESID 59 (G): CA 45.380 45.380 45.885 -0.505 RESID 59 (G): H 9.350 9.350 8.310 1.040 RESID 60 (S): N 115.430 115.430 116.359 -0.929 RESID 60 (S): HA 4.536 4.536 4.483 0.053 RESID 60 (S): C 174.140 174.140 174.703 -0.563 RESID 60 (S): CA 58.810 58.810 59.209 -0.398 RESID 60 (S): CB 64.140 64.140 63.649 0.491 RESID 60 (S): H 8.350 8.350 8.093 0.257 RESID 61 (E): N 122.950 122.950 118.715 4.235 RESID 61 (E): HA 4.525 4.525 4.047 0.478 RESID 61 (E): C 175.550 175.550 176.089 -0.539 RESID 61 (E): CA 56.520 56.520 57.988 -1.468 RESID 61 (E): CB 29.530 29.530 29.697 -0.167 RESID 61 (E): H 8.910 8.910 8.295 0.615 RESID 62 (Q): N 120.280 120.280 118.888 1.392 RESID 62 (Q): HA 4.601 4.601 4.457 0.144 RESID 62 (Q): C 175.700 175.700 174.125 1.575 RESID 62 (Q): CA 55.430 55.430 55.936 -0.506 RESID 62 (Q): CB 31.340 31.340 31.568 -0.228 RESID 62 (Q): H 8.310 8.310 8.268 0.042 RESID 63 (G): N 111.400 111.400 110.927 0.473 RESID 63 (G): C 172.550 172.550 172.384 0.166 RESID 63 (G): CA 44.690 44.690 45.749 -1.060 RESID 63 (G): H 8.880 8.880 8.201 0.678 RESID 64 (S): N 115.080 115.080 113.541 1.539 RESID 64 (S): HA 4.629 4.629 4.776 -0.147 RESID 64 (S): C 171.770 171.770 172.105 -0.335 RESID 64 (S): CA 57.120 57.120 58.241 -1.121 RESID 64 (S): CB 65.230 65.230 64.919 0.311 RESID 64 (S): H 8.280 8.280 9.098 -0.818 RESID 65 (Y): N 124.640 124.640 125.749 -1.109 RESID 65 (Y): HA 5.198 5.198 5.274 -0.076 RESID 65 (Y): C 173.640 173.640 174.347 -0.707 RESID 65 (Y): CA 55.670 55.670 57.101 -1.431 RESID 65 (Y): CB 40.900 40.900 40.682 0.218 RESID 65 (Y): H 8.980 8.980 8.549 0.431 RESID 66 (D): N 128.570 128.570 127.589 0.981 RESID 66 (D): HA 4.532 4.532 4.658 -0.126 RESID 66 (D): C 175.340 175.340 174.866 0.474 RESID 66 (D): CA 51.800 51.800 53.007 -1.207 RESID 66 (D): CB 41.510 41.510 43.998 -2.488 RESID 66 (D): H 8.000 8.000 8.128 -0.128 RESID 67 (A): N 127.520 127.520 128.088 -0.568 RESID 67 (A): HA 3.597 3.597 4.148 -0.551 RESID 67 (A): C 178.770 178.770 177.843 0.927 RESID 67 (A): CA 53.850 53.850 54.107 -0.257 RESID 67 (A): CB 18.640 18.640 19.146 -0.506 RESID 67 (A): H 8.460 8.460 8.367 0.093 RESID 68 (D): N 117.850 117.850 118.524 -0.674 RESID 68 (D): HA 4.340 4.340 4.358 -0.018 RESID 68 (D): C 177.780 177.780 177.688 0.092 RESID 68 (D): CA 56.760 56.760 56.655 0.105 RESID 68 (D): CB 40.900 40.900 40.889 0.011 RESID 68 (D): H 7.980 7.980 8.569 -0.589 RESID 69 (K): N 115.790 115.790 115.749 0.041 RESID 69 (K): HA 4.119 4.119 4.413 -0.294 RESID 69 (K): C 177.130 177.130 176.786 0.344 RESID 69 (K): CA 56.150 56.150 55.964 0.186 RESID 69 (K): CB 34.010 34.010 32.888 1.122 RESID 69 (K): H 7.390 7.390 8.082 -0.692 RESID 70 (G): N 110.040 110.040 109.138 0.902 RESID 70 (G): C 174.040 174.040 173.482 0.558 RESID 70 (G): CA 46.830 46.830 45.482 1.348 RESID 70 (G): H 8.030 8.030 7.590 0.440 RESID 71 (I): N 115.810 115.810 119.062 -3.252 RESID 71 (I): HA 4.861 4.861 4.641 0.220 RESID 71 (I): C 175.520 175.520 173.880 1.640 RESID 71 (I): CA 59.420 59.420 60.821 -1.401 RESID 71 (I): CB 42.240 42.240 41.502 0.738 RESID 71 (I): H 6.990 6.990 8.146 -1.156 RESID 72 (F): N 132.630 132.630 129.361 3.269 RESID 72 (F): HA 5.377 5.377 5.340 0.037 RESID 72 (F): C 173.310 173.310 173.853 -0.543 RESID 72 (F): CA 56.150 56.150 54.886 1.264 RESID 72 (F): CB 41.630 41.630 41.203 0.427 RESID 72 (F): H 9.720 9.720 9.229 0.491 RESID 73 (T): N 124.190 124.190 125.848 -1.658 RESID 73 (T): HA 5.047 5.047 5.207 -0.160 RESID 73 (T): C 172.660 172.660 172.689 -0.029 RESID 73 (T): CA 61.480 61.480 61.154 0.326 RESID 73 (T): CB 69.950 69.950 70.808 -0.858 RESID 73 (T): H 8.610 8.610 9.039 -0.429 RESID 74 (I): N 125.780 125.780 126.187 -0.407 RESID 74 (I): HA 4.557 4.557 4.595 -0.038 RESID 74 (I): C 171.480 171.480 173.223 -1.743 RESID 74 (I): CA 59.060 59.060 59.299 -0.239 RESID 74 (I): CB 41.510 41.510 41.272 0.238 RESID 74 (I): H 8.850 8.850 8.337 0.513 RESID 75 (R): N 127.330 127.330 128.341 -1.011 RESID 75 (R): HA 4.859 4.859 4.683 0.176 RESID 75 (R): C 174.790 174.790 174.892 -0.102 RESID 75 (R): CA 54.460 54.460 54.781 -0.321 RESID 75 (R): CB 31.460 31.460 31.790 -0.330 RESID 75 (R): H 8.320 8.320 8.941 -0.621 RESID 76 (L): N 125.120 125.120 121.416 3.704 RESID 76 (L): HA 4.819 4.819 4.915 -0.096 RESID 76 (L): CA 50.530 50.530 51.412 -0.882 RESID 76 (L): CB 43.070 43.070 44.687 -1.617 RESID 76 (L): H 9.300 9.300 8.043 1.257 RESID 77 (P): HA 4.114 4.114 4.570 -0.456 RESID 77 (P): C 176.430 176.430 176.547 -0.117 RESID 77 (P): CA 62.080 62.080 61.690 0.390 RESID 77 (P): CB 31.220 31.220 32.418 -1.198 RESID 78 (K): N 122.800 122.800 118.818 3.982 RESID 78 (K): HA 4.062 4.062 4.430 -0.368 RESID 78 (K): C 176.590 176.590 176.644 -0.054 RESID 78 (K): CA 57.730 57.730 54.633 3.097 RESID 78 (K): CB 32.800 32.800 33.418 -0.618 RESID 78 (K): H 7.790 7.790 7.690 0.100 RESID 79 (E): N 124.540 124.540 121.992 2.548 RESID 79 (E): HA 3.689 3.689 4.248 -0.559 RESID 79 (E): C 176.300 176.300 176.030 0.270 RESID 79 (E): CA 59.420 59.420 58.032 1.388 RESID 79 (E): CB 30.500 30.500 30.272 0.228 RESID 79 (E): H 8.520 8.520 8.606 -0.086 RESID 80 (T): N 115.960 115.960 115.411 0.549 RESID 80 (T): HA 4.485 4.485 4.687 -0.202 RESID 80 (T): CA 59.120 59.120 59.441 -0.321 RESID 80 (T): CB 69.330 69.330 70.822 -1.492 RESID 80 (T): H 9.070 9.070 7.537 1.533 RESID 81 (P): HA 4.070 4.070 4.236 -0.166 RESID 81 (P): C 177.860 177.860 178.234 -0.374 RESID 81 (P): CA 63.900 63.900 63.198 0.702 RESID 81 (P): CB 31.460 31.460 31.889 -0.429 RESID 82 (G): N 113.580 113.580 111.484 2.096 RESID 82 (G): C 174.870 174.870 174.004 0.866 RESID 82 (G): CA 45.140 45.140 44.978 0.162 RESID 82 (G): H 9.150 9.150 8.489 0.661 RESID 83 (Q): N 122.820 122.820 120.618 2.202 RESID 83 (Q): HA 4.159 4.159 4.283 -0.124 RESID 83 (Q): C 175.180 175.180 174.706 0.474 RESID 83 (Q): CA 56.390 56.390 55.609 0.781 RESID 83 (Q): CB 29.410 29.410 29.860 -0.451 RESID 83 (Q): H 7.960 7.960 7.466 0.494 RESID 84 (H): N 131.340 131.340 125.051 6.289 RESID 84 (H): HA 4.299 4.299 4.830 -0.531 RESID 84 (H): C 175.300 175.300 173.688 1.612 RESID 84 (H): CA 56.640 56.640 53.916 2.724 RESID 84 (H): CB 30.980 30.980 32.283 -1.303 RESID 84 (H): H 9.220 9.220 8.535 0.685 RESID 85 (F): N 130.320 130.320 126.454 3.866 RESID 85 (F): HA 4.722 4.722 4.462 0.260 RESID 85 (F): C 174.890 174.890 175.484 -0.594 RESID 85 (F): CA 54.580 54.580 55.595 -1.015 RESID 85 (F): CB 36.430 36.430 37.642 -1.212 RESID 85 (F): H 9.130 9.130 9.101 0.029 RESID 86 (E): N 126.010 126.010 122.577 3.433 RESID 86 (E): HA 4.199 4.199 4.223 -0.024 RESID 86 (E): C 177.000 177.000 177.584 -0.584 RESID 86 (E): CA 55.910 55.910 56.785 -0.875 RESID 86 (E): CB 30.620 30.620 30.752 -0.132 RESID 86 (E): H 8.900 8.900 7.448 1.452 RESID 87 (G): N 108.540 108.540 107.874 0.666 RESID 87 (G): C 177.370 177.370 175.678 1.692 RESID 87 (G): CA 46.590 46.590 46.206 0.384 RESID 87 (G): H 8.610 8.610 8.885 -0.275 RESID 88 (L): N 119.830 119.830 120.493 -0.663 RESID 88 (L): HA 3.775 3.775 4.083 -0.308 RESID 88 (L): C 177.500 177.500 178.167 -0.667 RESID 88 (L): CA 57.850 57.850 57.756 0.094 RESID 88 (L): CB 40.780 40.780 41.870 -1.091 RESID 88 (L): H 8.370 8.370 7.888 0.482 RESID 89 (N): N 112.390 112.390 115.149 -2.759 RESID 89 (N): HA 4.524 4.524 4.658 -0.134 RESID 89 (N): C 175.440 175.440 175.004 0.436 RESID 89 (N): CA 54.340 54.340 54.253 0.087 RESID 89 (N): CB 37.030 37.030 38.559 -1.529 RESID 89 (N): H 8.470 8.470 8.331 0.139 RESID 90 (M): N 117.460 117.460 117.859 -0.399 RESID 90 (M): HA 4.626 4.626 4.457 0.169 RESID 90 (M): C 176.040 176.040 177.095 -1.055 RESID 90 (M): CA 54.340 54.340 55.671 -1.331 RESID 90 (M): CB 32.550 32.550 34.324 -1.774 RESID 90 (M): H 7.460 7.460 7.455 0.005 RESID 91 (L): N 121.330 121.330 121.129 0.201 RESID 91 (L): HA 4.277 4.277 4.159 0.118 RESID 91 (L): C 176.870 176.870 175.755 1.115 RESID 91 (L): CA 56.390 56.390 55.861 0.529 RESID 91 (L): CB 42.480 42.480 42.505 -0.025 RESID 91 (L): H 7.280 7.280 8.146 -0.866 RESID 92 (T): N 113.970 113.970 113.565 0.405 RESID 92 (T): HA 4.582 4.582 4.461 0.121 RESID 92 (T): C 173.180 173.180 173.377 -0.197 RESID 92 (T): CA 60.390 60.390 61.186 -0.796 RESID 92 (T): CB 71.160 71.160 70.883 0.277 RESID 92 (T): H 8.110 8.110 8.101 0.009 RESID 93 (A): N 124.650 124.650 126.088 -1.438 RESID 93 (A): HA 4.245 4.245 4.774 -0.529 RESID 93 (A): C 177.650 177.650 176.555 1.095 RESID 93 (A): CA 52.640 52.640 51.342 1.298 RESID 93 (A): CB 19.670 19.670 19.796 -0.126 RESID 93 (A): H 8.430 8.430 8.262 0.168 RESID 94 (L): N 123.150 123.150 120.726 2.424 RESID 94 (L): HA 4.450 4.450 4.722 -0.272 RESID 94 (L): C 177.420 177.420 176.569 0.851 RESID 94 (L): CA 54.940 54.940 54.529 0.411 RESID 94 (L): CB 42.480 42.480 42.673 -0.193 RESID 94 (L): H 8.450 8.450 8.197 0.253 RESID 95 (L): N 124.390 124.390 124.330 0.060 RESID 95 (L): HA 4.409 4.409 4.627 -0.218 RESID 95 (L): C 175.990 175.990 177.340 -1.350 RESID 95 (L): CA 55.060 55.060 55.030 0.030 RESID 95 (L): CB 42.360 42.360 42.524 -0.164 RESID 95 (L): H 8.380 8.380 8.454 -0.074 N HA C CA CB H RESID 3 (T): 0.872 0.703 ----- -0.745 1.089 0.457 RESID 4 (P): ----- 0.361 -1.283 -0.562 -0.157 ----- RESID 5 (A): -4.354 0.120 0.050 1.163 1.429 -0.056 RESID 6 (F): -3.069 1.105 -2.622 -2.272 2.625 -0.164 RESID 7 (D): -0.566 0.002 0.642 -0.301 0.558 0.292 RESID 8 (L): 2.671 0.677 -0.706 0.280 1.363 0.421 RESID 9 (S): -1.089 -0.322 -1.661 -0.054 -0.472 0.035 RESID 10 (Q): -6.445 0.919 -1.456 -0.213 1.702 0.457 RESID 11 (D): 0.289 -0.308 ----- 1.573 0.112 0.069 RESID 12 (P): ----- -0.275 -0.649 2.292 -0.203 ----- RESID 13 (D): -3.454 0.026 2.384 1.141 2.009 -0.321 RESID 14 (F): 2.593 0.033 1.524 0.281 -0.510 0.393 RESID 15 (L): 2.315 -0.114 -0.078 -0.925 0.849 0.098 RESID 16 (T): -0.955 -0.139 -1.137 1.144 -1.102 0.115 RESID 17 (I): 4.425 0.135 -1.069 0.595 -2.235 0.449 RESID 18 (A): 4.608 -0.155 1.013 -0.464 -1.401 0.157 RESID 19 (I): 1.442 -0.126 0.002 0.735 0.365 0.933 RESID 20 (R): 0.262 -0.133 -0.189 0.480 -1.571 -0.030 RESID 21 (V): -0.146 -0.606 0.229 -1.248 -2.299 -0.339 RESID 22 (S): -0.810 -0.205 -1.521 1.051 -0.637 -0.853 RESID 23 (Y): -0.856 -0.057 -0.153 1.269 0.306 -0.043 RESID 24 (A): -1.519 0.077 -0.812 -0.523 0.876 -0.059 RESID 25 (R): -1.651 0.056 0.676 -0.743 -0.118 -0.331 RESID 26 (V): 3.530 -0.899 0.032 2.482 -0.314 0.097 RESID 27 (S): -2.619 -0.115 -0.562 -1.700 -0.025 -0.477 RESID 28 (E): 1.933 0.189 0.324 0.233 -0.941 -0.349 RESID 29 (F): 1.310 -0.368 -1.175 1.101 -0.838 -0.038 RESID 30 (D): 1.801 -0.035 -0.285 0.014 -0.610 0.146 RESID 31 (V): 0.608 0.047 -1.012 -0.788 1.410 -0.088 RESID 32 (Y): -0.410 -0.189 -1.098 -0.072 1.079 -0.261 RESID 33 (F): -0.967 -0.888 -1.465 -0.005 -1.903 -1.025 RESID 34 (E): -2.478 -0.617 -0.781 1.313 -0.078 -0.335 RESID 35 (G): 1.461 ----- -1.490 0.319 ----- 0.115 RESID 36 (S): 6.213 0.106 0.528 -0.693 -0.696 0.262 RESID 37 (D): 0.084 0.104 -0.060 0.901 0.712 0.383 RESID 38 (F): -6.132 -0.595 -0.532 0.537 1.417 -0.970 RESID 39 (K): -2.531 -0.550 -2.112 0.407 0.711 -0.309 RESID 40 (F): -1.197 -0.305 -2.021 0.497 0.469 -0.417 RESID 41 (Y): 0.291 0.274 -0.477 -1.185 1.150 -0.038 RESID 42 (A): 3.474 -0.840 -1.050 -0.221 -0.975 -0.076 RESID 43 (K): 2.091 -0.314 ----- -0.915 2.940 -0.455 RESID 44 (P): ----- 0.324 -2.881 -0.300 2.301 ----- RESID 45 (Y): 10.068 0.847 -0.026 0.244 2.426 1.878 RESID 46 (F): -4.625 0.417 -0.608 1.270 2.282 0.280 RESID 47 (L): -0.574 0.126 -2.623 -0.535 2.709 0.294 RESID 48 (R): 0.394 0.577 -0.322 -0.726 2.204 0.339 RESID 49 (L): -6.153 0.093 0.277 -1.038 2.433 -0.336 RESID 50 (T): -1.698 0.116 0.375 -0.547 0.122 0.257 RESID 51 (L): -2.250 -0.028 ----- -1.131 0.308 1.250 RESID 52 (P): ----- 0.145 -1.940 -0.996 -1.473 ----- RESID 53 (G): -1.020 ----- -2.121 0.667 ----- 0.204 RESID 54 (R): -3.280 -0.788 2.049 0.762 -1.858 -0.192 RESID 55 (I): -6.153 0.316 0.402 -0.214 2.284 -0.236 RESID 56 (V): -6.707 0.307 -2.192 -0.733 1.426 0.426 RESID 57 (E): -2.316 -0.632 0.983 -0.395 -0.787 -0.284 RESID 58 (N): -0.285 -0.045 0.579 -0.700 -0.267 -0.711 RESID 59 (G): 2.924 ----- 0.382 -0.505 ----- 1.040 RESID 60 (S): -0.929 0.053 -0.563 -0.398 0.491 0.257 RESID 61 (E): 4.235 0.478 -0.539 -1.468 -0.167 0.615 RESID 62 (Q): 1.392 0.144 1.575 -0.506 -0.228 0.042 RESID 63 (G): 0.473 ----- 0.166 -1.060 ----- 0.678 RESID 64 (S): 1.539 -0.147 -0.335 -1.121 0.311 -0.818 RESID 65 (Y): -1.109 -0.076 -0.707 -1.431 0.218 0.431 RESID 66 (D): 0.981 -0.126 0.474 -1.207 -2.488 -0.128 RESID 67 (A): -0.568 -0.551 0.927 -0.257 -0.506 0.093 RESID 68 (D): -0.674 -0.018 0.092 0.105 0.011 -0.589 RESID 69 (K): 0.041 -0.294 0.344 0.186 1.122 -0.692 RESID 70 (G): 0.902 ----- 0.558 1.348 ----- 0.440 RESID 71 (I): -3.252 0.220 1.640 -1.401 0.738 -1.156 RESID 72 (F): 3.269 0.037 -0.543 1.264 0.427 0.491 RESID 73 (T): -1.658 -0.160 -0.029 0.326 -0.858 -0.429 RESID 74 (I): -0.407 -0.038 -1.743 -0.239 0.238 0.513 RESID 75 (R): -1.011 0.176 -0.102 -0.321 -0.330 -0.621 RESID 76 (L): 3.704 -0.096 ----- -0.882 -1.617 1.257 RESID 77 (P): ----- -0.456 -0.117 0.390 -1.198 ----- RESID 78 (K): 3.982 -0.368 -0.054 3.097 -0.618 0.100 RESID 79 (E): 2.548 -0.559 0.270 1.388 0.228 -0.086 RESID 80 (T): 0.549 -0.202 ----- -0.321 -1.492 1.533 RESID 81 (P): ----- -0.166 -0.374 0.702 -0.429 ----- RESID 82 (G): 2.096 ----- 0.866 0.162 ----- 0.661 RESID 83 (Q): 2.202 -0.124 0.474 0.781 -0.451 0.494 RESID 84 (H): 6.289 -0.531 1.612 2.724 -1.303 0.685 RESID 85 (F): 3.866 0.260 -0.594 -1.015 -1.212 0.029 RESID 86 (E): 3.433 -0.024 -0.584 -0.875 -0.132 1.452 RESID 87 (G): 0.666 ----- 1.692 0.384 ----- -0.275 RESID 88 (L): -0.663 -0.308 -0.667 0.094 -1.091 0.482 RESID 89 (N): -2.759 -0.134 0.436 0.087 -1.529 0.139 RESID 90 (M): -0.399 0.169 -1.055 -1.331 -1.774 0.005 RESID 91 (L): 0.201 0.118 1.115 0.529 -0.025 -0.866 RESID 92 (T): 0.405 0.121 -0.197 -0.796 0.277 0.009 RESID 93 (A): -1.438 -0.529 1.095 1.298 -0.126 0.168 RESID 94 (L): 2.424 -0.272 0.851 0.411 -0.193 0.253 RESID 95 (L): 0.060 -0.218 -1.350 0.030 -0.164 -0.074 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 88 Average Difference: -0.102 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 101 Average Difference: 0.064 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 88 Average Difference: 0.265 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 94 Average Difference: -0.009 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 87 Average Difference: -0.083 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 88 Average Difference: -0.083 +/- 0.556 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 124.286 -1.116 RESID 2 (L): HA 4.588 4.588 4.775 -0.187 RESID 2 (L): C 176.260 176.260 176.219 0.041 RESID 2 (L): CA 53.730 53.730 54.348 -0.618 RESID 2 (L): CB 44.290 44.290 42.915 1.375 RESID 2 (L): H 8.690 8.690 8.125 0.565 RESID 3 (T): N 120.960 120.960 118.625 2.335 RESID 3 (T): HA 5.193 5.193 4.567 0.626 RESID 3 (T): CA 59.990 59.990 60.791 -0.801 RESID 3 (T): CB 69.950 69.950 69.066 0.884 RESID 3 (T): H 8.850 8.850 8.277 0.573 RESID 4 (P): HA 4.718 4.718 4.324 0.394 RESID 4 (P): C 175.870 175.870 176.849 -0.979 RESID 4 (P): CA 62.080 62.080 62.980 -0.900 RESID 4 (P): CB 31.950 31.950 31.972 -0.022 RESID 5 (A): N 122.560 122.560 124.836 -2.276 RESID 5 (A): HA 4.348 4.348 4.441 -0.093 RESID 5 (A): C 176.360 176.360 176.479 -0.119 RESID 5 (A): CA 52.280 52.280 50.824 1.456 RESID 5 (A): CB 18.880 18.880 17.989 0.891 RESID 5 (A): H 8.400 8.400 8.468 -0.068 RESID 6 (F): N 115.160 115.160 119.572 -4.412 RESID 6 (F): HA 5.537 5.537 4.773 0.764 RESID 6 (F): C 172.590 172.590 174.940 -2.350 RESID 6 (F): CA 55.430 55.430 56.634 -1.204 RESID 6 (F): CB 42.240 42.240 39.695 2.545 RESID 6 (F): H 7.740 7.740 7.567 0.173 RESID 7 (D): N 118.960 118.960 119.904 -0.944 RESID 7 (D): HA 4.813 4.813 4.846 -0.033 RESID 7 (D): C 174.530 174.530 173.912 0.618 RESID 7 (D): CA 53.370 53.370 53.511 -0.141 RESID 7 (D): CB 45.380 45.380 44.824 0.556 RESID 7 (D): H 8.910 8.910 8.511 0.399 RESID 8 (L): N 123.470 123.470 121.050 2.420 RESID 8 (L): HA 5.284 5.284 4.609 0.675 RESID 8 (L): C 175.420 175.420 176.185 -0.765 RESID 8 (L): CA 53.850 53.850 53.763 0.087 RESID 8 (L): CB 45.620 45.620 44.168 1.452 RESID 8 (L): H 8.750 8.750 8.345 0.405 RESID 9 (S): N 115.920 115.920 117.613 -1.693 RESID 9 (S): HA 4.486 4.486 4.779 -0.293 RESID 9 (S): C 171.680 171.680 173.187 -1.507 RESID 9 (S): CA 57.000 57.000 56.880 0.120 RESID 9 (S): CB 65.590 65.590 65.586 0.004 RESID 9 (S): H 8.860 8.860 8.788 0.072 RESID 10 (Q): N 115.230 115.230 122.517 -7.287 RESID 10 (Q): HA 5.375 5.375 4.421 0.954 RESID 10 (Q): C 172.130 172.130 173.146 -1.016 RESID 10 (Q): CA 54.270 54.270 54.409 -0.139 RESID 10 (Q): CB 32.990 32.990 30.893 2.097 RESID 10 (Q): H 8.800 8.800 8.341 0.459 RESID 11 (D): N 124.270 124.270 122.300 1.970 RESID 11 (D): HA 4.768 4.768 5.000 -0.232 RESID 11 (D): CA 52.530 52.530 51.253 1.277 RESID 11 (D): CB 42.200 42.200 43.158 -0.958 RESID 11 (D): H 8.680 8.680 8.272 0.408 RESID 12 (P): HA 4.050 4.050 4.356 -0.306 RESID 12 (P): C 175.290 175.290 175.685 -0.395 RESID 12 (P): CA 66.920 66.920 64.685 2.235 RESID 12 (P): CB 31.950 31.950 32.229 -0.279 RESID 13 (D): N 110.550 110.550 114.552 -4.002 RESID 13 (D): HA 4.632 4.632 4.593 0.039 RESID 13 (D): C 176.480 176.480 174.029 2.451 RESID 13 (D): CA 54.940 54.940 53.612 1.328 RESID 13 (D): CB 44.410 44.410 42.105 2.305 RESID 13 (D): H 7.990 7.990 8.388 -0.398 RESID 14 (F): N 118.880 118.880 116.255 2.625 RESID 14 (F): HA 5.049 5.049 4.958 0.091 RESID 14 (F): C 174.690 174.690 173.305 1.385 RESID 14 (F): CA 57.600 57.600 57.161 0.439 RESID 14 (F): CB 42.960 42.960 42.442 0.518 RESID 14 (F): H 8.390 8.390 7.874 0.516 RESID 15 (L): N 123.990 123.990 121.420 2.570 RESID 15 (L): HA 4.613 4.613 4.628 -0.015 RESID 15 (L): C 174.780 174.780 174.877 -0.097 RESID 15 (L): CA 53.250 53.250 54.323 -1.073 RESID 15 (L): CB 45.020 45.020 43.911 1.109 RESID 15 (L): H 9.200 9.200 9.050 0.150 RESID 16 (T): N 122.960 122.960 123.747 -0.787 RESID 16 (T): HA 4.849 4.849 4.911 -0.062 RESID 16 (T): C 172.810 172.810 173.761 -0.951 RESID 16 (T): CA 62.690 62.690 62.429 0.261 RESID 16 (T): CB 69.340 69.340 70.582 -1.242 RESID 16 (T): H 9.000 9.000 8.849 0.151 RESID 17 (I): N 126.630 126.630 123.295 3.335 RESID 17 (I): HA 4.439 4.439 4.187 0.252 RESID 17 (I): C 172.580 172.580 173.528 -0.948 RESID 17 (I): CA 60.030 60.030 59.588 0.442 RESID 17 (I): CB 39.450 39.450 41.638 -2.188 RESID 17 (I): H 8.680 8.680 8.236 0.444 RESID 18 (A): N 130.190 130.190 126.376 3.814 RESID 18 (A): HA 5.215 5.215 5.415 -0.200 RESID 18 (A): C 176.660 176.660 175.847 0.813 RESID 18 (A): CA 49.980 49.980 50.239 -0.258 RESID 18 (A): CB 20.570 20.570 21.252 -0.682 RESID 18 (A): H 8.490 8.490 8.344 0.146 RESID 19 (I): N 124.920 124.920 124.148 0.772 RESID 19 (I): HA 4.307 4.307 4.399 -0.092 RESID 19 (I): C 174.710 174.710 174.724 -0.014 RESID 19 (I): CA 60.990 60.990 60.211 0.779 RESID 19 (I): CB 40.900 40.900 40.300 0.600 RESID 19 (I): H 9.590 9.590 8.722 0.868 RESID 20 (R): N 128.960 128.960 128.258 0.702 RESID 20 (R): HA 4.642 4.642 4.735 -0.093 RESID 20 (R): C 174.890 174.890 175.351 -0.461 RESID 20 (R): CA 56.030 56.030 55.442 0.588 RESID 20 (R): CB 29.530 29.530 31.038 -1.508 RESID 20 (R): H 8.600 8.600 8.644 -0.044 RESID 21 (V): N 120.400 120.400 120.301 0.099 RESID 21 (V): HA 4.010 4.010 4.662 -0.652 RESID 21 (V): C 174.950 174.950 174.967 -0.017 RESID 21 (V): CA 59.420 59.420 60.764 -1.344 RESID 21 (V): CB 33.280 33.280 35.202 -1.922 RESID 21 (V): H 8.020 8.020 8.532 -0.512 RESID 22 (S): N 118.050 118.050 121.390 -3.340 RESID 22 (S): HA 4.540 4.540 4.713 -0.173 RESID 22 (S): C 174.110 174.110 175.579 -1.469 RESID 22 (S): CA 59.540 59.540 58.648 0.892 RESID 22 (S): CB 63.600 63.600 63.843 -0.242 RESID 22 (S): H 7.770 7.770 8.681 -0.911 RESID 23 (Y): N 120.870 120.870 121.520 -0.650 RESID 23 (Y): HA 4.493 4.493 4.508 -0.015 RESID 23 (Y): C 175.310 175.310 175.298 0.012 RESID 23 (Y): CA 58.210 58.210 57.271 0.939 RESID 23 (Y): CB 37.880 37.880 37.676 0.204 RESID 23 (Y): H 8.300 8.300 8.198 0.102 RESID 24 (A): N 122.670 122.670 123.311 -0.641 RESID 24 (A): HA 4.303 4.303 4.261 0.042 RESID 24 (A): C 177.160 177.160 177.829 -0.669 RESID 24 (A): CA 52.520 52.520 53.273 -0.753 RESID 24 (A): CB 19.730 19.730 19.399 0.331 RESID 24 (A): H 7.910 7.910 7.820 0.090 RESID 25 (R): N 119.060 119.060 122.356 -3.296 RESID 25 (R): HA 4.346 4.346 4.384 -0.038 RESID 25 (R): C 175.830 175.830 175.391 0.439 RESID 25 (R): CA 55.550 55.550 56.191 -0.641 RESID 25 (R): CB 30.500 30.500 30.745 -0.245 RESID 25 (R): H 8.220 8.220 8.618 -0.398 RESID 26 (V): N 118.660 118.660 112.138 6.522 RESID 26 (V): HA 3.454 3.454 4.396 -0.942 RESID 26 (V): C 175.700 175.700 175.921 -0.221 RESID 26 (V): CA 61.960 61.960 61.081 0.879 RESID 26 (V): CB 32.800 32.800 34.468 -1.668 RESID 26 (V): H 7.650 7.650 7.423 0.227 RESID 27 (S): N 116.090 116.090 119.273 -3.183 RESID 27 (S): HA 4.183 4.183 4.148 0.035 RESID 27 (S): C 173.750 173.750 174.602 -0.852 RESID 27 (S): CA 58.570 58.570 60.571 -2.001 RESID 27 (S): CB 63.530 63.530 63.431 0.099 RESID 27 (S): H 8.180 8.180 8.681 -0.501 RESID 28 (E): N 120.070 120.070 119.791 0.279 RESID 28 (E): HA 4.203 4.203 4.036 0.167 RESID 28 (E): C 174.790 174.790 175.164 -0.374 RESID 28 (E): CA 55.550 55.550 55.113 0.437 RESID 28 (E): CB 30.620 30.620 31.182 -0.562 RESID 28 (E): H 7.400 7.400 7.929 -0.529 RESID 29 (F): N 120.340 120.340 121.305 -0.965 RESID 29 (F): HA 4.487 4.487 4.560 -0.073 RESID 29 (F): C 174.580 174.580 175.732 -1.152 RESID 29 (F): CA 55.790 55.790 54.963 0.827 RESID 29 (F): CB 39.690 39.690 39.972 -0.282 RESID 29 (F): H 7.820 7.820 7.844 -0.024 RESID 30 (D): N 123.670 123.670 122.241 1.429 RESID 30 (D): HA 4.817 4.817 4.997 -0.180 RESID 30 (D): C 174.040 174.040 174.829 -0.789 RESID 30 (D): CA 53.850 53.850 53.994 -0.144 RESID 30 (D): CB 43.450 43.450 42.732 0.718 RESID 30 (D): H 8.420 8.420 8.496 -0.076 RESID 31 (V): N 123.010 123.010 122.766 0.244 RESID 31 (V): HA 4.768 4.768 4.953 -0.185 RESID 31 (V): C 173.980 173.980 174.812 -0.832 RESID 31 (V): CA 60.510 60.510 61.323 -0.813 RESID 31 (V): CB 34.730 34.730 33.461 1.270 RESID 31 (V): H 8.270 8.270 8.459 -0.189 RESID 32 (Y): N 127.340 127.340 127.221 0.119 RESID 32 (Y): HA 4.624 4.624 4.792 -0.168 RESID 32 (Y): C 172.990 172.990 174.076 -1.086 RESID 32 (Y): CA 56.520 56.520 56.660 -0.140 RESID 32 (Y): CB 41.870 41.870 41.919 -0.049 RESID 32 (Y): H 8.920 8.920 8.750 0.170 RESID 33 (F): N 121.160 121.160 120.626 0.534 RESID 33 (F): HA 5.106 5.106 5.890 -0.784 RESID 33 (F): C 173.100 173.100 174.309 -1.209 RESID 33 (F): CA 55.310 55.310 55.298 0.012 RESID 33 (F): CB 40.420 40.420 42.372 -1.952 RESID 33 (F): H 7.510 7.510 8.373 -0.863 RESID 34 (E): N 120.460 120.460 123.994 -3.534 RESID 34 (E): HA 4.099 4.099 4.755 -0.656 RESID 34 (E): C 175.700 175.700 176.307 -0.607 RESID 34 (E): CA 56.640 56.640 55.352 1.288 RESID 34 (E): CB 31.340 31.340 31.854 -0.514 RESID 34 (E): H 8.190 8.190 8.541 -0.351 RESID 35 (G): N 117.400 117.400 116.495 0.905 RESID 35 (G): C 173.120 173.120 174.454 -1.334 RESID 35 (G): CA 47.680 47.680 47.398 0.282 RESID 35 (G): H 9.240 9.240 9.231 0.009 RESID 36 (S): N 122.510 122.510 116.786 5.724 RESID 36 (S): HA 4.795 4.795 4.682 0.113 RESID 36 (S): C 172.680 172.680 172.555 0.125 RESID 36 (S): CA 57.360 57.360 58.277 -0.917 RESID 36 (S): CB 64.500 64.500 65.210 -0.711 RESID 36 (S): H 8.930 8.930 8.590 0.340 RESID 37 (D): N 123.120 123.120 124.181 -1.061 RESID 37 (D): HA 5.192 5.192 5.067 0.125 RESID 37 (D): C 174.170 174.170 174.394 -0.224 RESID 37 (D): CA 54.340 54.340 54.349 -0.009 RESID 37 (D): CB 43.810 43.810 42.571 1.239 RESID 37 (D): H 8.600 8.600 8.295 0.305 RESID 38 (F): N 122.850 122.850 127.849 -4.999 RESID 38 (F): HA 5.053 5.053 5.690 -0.637 RESID 38 (F): C 172.810 172.810 173.384 -0.574 RESID 38 (F): CA 57.000 57.000 56.322 0.678 RESID 38 (F): CB 43.080 43.080 42.282 0.798 RESID 38 (F): H 8.340 8.340 9.270 -0.930 RESID 39 (K): N 126.630 126.630 128.207 -1.577 RESID 39 (K): HA 4.816 4.816 5.403 -0.587 RESID 39 (K): C 172.540 172.540 174.355 -1.815 RESID 39 (K): CA 54.890 54.890 53.936 0.954 RESID 39 (K): CB 36.790 36.790 35.464 1.326 RESID 39 (K): H 8.690 8.690 8.841 -0.151 RESID 40 (F): N 123.910 123.910 125.536 -1.626 RESID 40 (F): HA 4.923 4.923 5.450 -0.527 RESID 40 (F): C 171.900 171.900 172.996 -1.096 RESID 40 (F): CA 55.910 55.910 55.416 0.493 RESID 40 (F): CB 43.450 43.450 42.372 1.078 RESID 40 (F): H 8.750 8.750 8.835 -0.085 RESID 41 (Y): N 126.490 126.490 124.837 1.653 RESID 41 (Y): HA 4.958 4.958 5.428 -0.470 RESID 41 (Y): C 173.070 173.070 174.243 -1.173 RESID 41 (Y): CA 55.670 55.670 54.983 0.688 RESID 41 (Y): CB 41.510 41.510 40.368 1.142 RESID 41 (Y): H 8.450 8.450 8.795 -0.345 RESID 42 (A): N 129.720 129.720 127.301 2.419 RESID 42 (A): HA 4.024 4.024 4.451 -0.427 RESID 42 (A): C 174.350 174.350 176.803 -2.453 RESID 42 (A): CA 51.190 51.190 52.439 -1.249 RESID 42 (A): CB 20.330 20.330 20.454 -0.124 RESID 42 (A): H 7.970 7.970 7.956 0.014 RESID 43 (K): N 124.250 124.250 117.151 7.099 RESID 43 (K): HA 3.634 3.634 4.484 -0.850 RESID 43 (K): CA 56.260 56.260 57.118 -0.858 RESID 43 (K): CB 32.860 32.860 31.779 1.081 RESID 43 (K): H 7.850 7.850 7.957 -0.107 RESID 44 (P): HA 4.487 4.487 4.605 -0.118 RESID 44 (P): C 173.980 173.980 175.702 -1.722 RESID 44 (P): CA 64.380 64.380 63.187 1.193 RESID 44 (P): CB 34.010 34.010 32.274 1.736 RESID 45 (Y): N 126.840 126.840 119.646 7.194 RESID 45 (Y): HA 5.274 5.274 4.703 0.571 RESID 45 (Y): C 175.290 175.290 174.127 1.163 RESID 45 (Y): CA 58.330 58.330 56.904 1.426 RESID 45 (Y): CB 40.300 40.300 39.615 0.685 RESID 45 (Y): H 9.360 9.360 7.656 1.704 RESID 46 (F): N 121.470 121.470 125.036 -3.566 RESID 46 (F): HA 5.422 5.422 5.098 0.324 RESID 46 (F): C 173.180 173.180 173.562 -0.382 RESID 46 (F): CA 56.520 56.520 56.595 -0.075 RESID 46 (F): CB 43.930 43.930 41.266 2.664 RESID 46 (F): H 8.870 8.870 8.911 -0.041 RESID 47 (L): N 129.700 129.700 130.078 -0.378 RESID 47 (L): HA 4.565 4.565 4.306 0.259 RESID 47 (L): C 171.770 171.770 174.257 -2.487 RESID 47 (L): CA 53.130 53.130 53.538 -0.408 RESID 47 (L): CB 47.560 47.560 44.602 2.958 RESID 47 (L): H 8.850 8.850 8.752 0.098 RESID 48 (R): N 127.760 127.760 127.445 0.315 RESID 48 (R): HA 5.283 5.283 4.845 0.438 RESID 48 (R): C 174.090 174.090 174.509 -0.419 RESID 48 (R): CA 54.100 54.100 54.730 -0.630 RESID 48 (R): CB 33.160 33.160 31.026 2.134 RESID 48 (R): H 8.620 8.620 8.100 0.520 RESID 49 (L): N 122.890 122.890 128.533 -5.643 RESID 49 (L): HA 4.855 4.855 4.712 0.143 RESID 49 (L): C 175.880 175.880 175.358 0.522 RESID 49 (L): CA 52.880 52.880 53.864 -0.984 RESID 49 (L): CB 47.800 47.800 45.703 2.098 RESID 49 (L): H 8.970 8.970 9.315 -0.345 RESID 50 (T): N 118.610 118.610 120.340 -1.730 RESID 50 (T): HA 4.862 4.862 4.831 0.031 RESID 50 (T): C 174.610 174.610 174.576 0.034 RESID 50 (T): CA 61.110 61.110 61.882 -0.772 RESID 50 (T): CB 69.220 69.220 68.933 0.287 RESID 50 (T): H 8.670 8.670 8.457 0.213 RESID 51 (L): N 126.300 126.300 129.277 -2.977 RESID 51 (L): HA 4.302 4.302 4.324 -0.022 RESID 51 (L): CA 52.650 52.650 53.594 -0.944 RESID 51 (L): CB 41.950 41.950 41.409 0.541 RESID 51 (L): H 9.540 9.540 7.875 1.665 RESID 52 (P): HA 4.401 4.401 4.173 0.228 RESID 52 (P): C 174.240 174.240 176.610 -2.370 RESID 52 (P): CA 62.690 62.690 63.859 -1.169 RESID 52 (P): CB 30.620 30.620 31.945 -1.325 RESID 53 (G): N 105.990 105.990 105.527 0.463 RESID 53 (G): C 170.520 170.520 172.651 -2.131 RESID 53 (G): CA 43.450 43.450 43.034 0.416 RESID 53 (G): H 6.550 6.550 6.737 -0.187 RESID 54 (R): N 115.660 115.660 118.541 -2.881 RESID 54 (R): HA 4.347 4.347 5.170 -0.823 RESID 54 (R): C 176.940 176.940 174.779 2.161 RESID 54 (R): CA 55.890 55.890 54.998 0.892 RESID 54 (R): CB 32.310 32.310 34.424 -2.114 RESID 54 (R): H 8.210 8.210 8.321 -0.111 RESID 55 (I): N 118.910 118.910 123.847 -4.937 RESID 55 (I): HA 5.003 5.003 4.655 0.348 RESID 55 (I): C 175.310 175.310 175.132 0.178 RESID 55 (I): CA 58.500 58.500 58.466 0.034 RESID 55 (I): CB 40.950 40.950 39.116 1.834 RESID 55 (I): H 8.640 8.640 8.534 0.106 RESID 56 (V): N 118.140 118.140 124.818 -6.678 RESID 56 (V): HA 4.438 4.438 4.005 0.433 RESID 56 (V): C 172.920 172.920 175.293 -2.373 RESID 56 (V): CA 60.510 60.510 63.034 -2.524 RESID 56 (V): CB 34.850 34.850 32.978 1.872 RESID 56 (V): H 8.330 8.330 7.854 0.476 RESID 57 (E): N 123.300 123.300 126.709 -3.409 RESID 57 (E): HA 4.358 4.358 4.972 -0.614 RESID 57 (E): C 176.350 176.350 174.873 1.477 RESID 57 (E): CA 55.890 55.890 56.033 -0.144 RESID 57 (E): CB 29.880 29.880 31.107 -1.226 RESID 57 (E): H 8.380 8.380 8.583 -0.203 RESID 58 (N): N 121.570 121.570 124.429 -2.859 RESID 58 (N): HA 4.764 4.764 4.868 -0.104 RESID 58 (N): C 176.120 176.120 175.714 0.406 RESID 58 (N): CA 52.760 52.760 53.678 -0.918 RESID 58 (N): CB 38.970 38.970 41.008 -2.038 RESID 58 (N): H 8.360 8.360 8.812 -0.452 RESID 59 (G): N 112.050 112.050 108.723 3.327 RESID 59 (G): C 174.840 174.840 174.007 0.833 RESID 59 (G): CA 45.380 45.380 45.091 0.289 RESID 59 (G): H 9.350 9.350 8.447 0.903 RESID 60 (S): N 115.430 115.430 115.888 -0.458 RESID 60 (S): HA 4.536 4.536 4.696 -0.160 RESID 60 (S): C 174.140 174.140 174.185 -0.045 RESID 60 (S): CA 58.810 58.810 57.875 0.935 RESID 60 (S): CB 64.140 64.140 63.445 0.695 RESID 60 (S): H 8.350 8.350 8.367 -0.017 RESID 61 (E): N 122.950 122.950 121.158 1.792 RESID 61 (E): HA 4.525 4.525 4.474 0.051 RESID 61 (E): C 175.550 175.550 175.456 0.094 RESID 61 (E): CA 56.520 56.520 56.001 0.519 RESID 61 (E): CB 29.530 29.530 30.485 -0.955 RESID 61 (E): H 8.910 8.910 7.855 1.055 RESID 62 (Q): N 120.280 120.280 119.179 1.101 RESID 62 (Q): HA 4.601 4.601 4.569 0.032 RESID 62 (Q): C 175.700 175.700 174.459 1.241 RESID 62 (Q): CA 55.430 55.430 55.118 0.312 RESID 62 (Q): CB 31.340 31.340 32.343 -1.003 RESID 62 (Q): H 8.310 8.310 8.164 0.146 RESID 63 (G): N 111.400 111.400 111.221 0.179 RESID 63 (G): C 172.550 172.550 173.273 -0.723 RESID 63 (G): CA 44.690 44.690 44.436 0.254 RESID 63 (G): H 8.880 8.880 8.490 0.390 RESID 64 (S): N 115.080 115.080 121.495 -6.415 RESID 64 (S): HA 4.629 4.629 4.785 -0.156 RESID 64 (S): C 171.770 171.770 172.788 -1.018 RESID 64 (S): CA 57.120 57.120 58.466 -1.346 RESID 64 (S): CB 65.230 65.230 64.725 0.505 RESID 64 (S): H 8.280 8.280 8.964 -0.684 RESID 65 (Y): N 124.640 124.640 128.753 -4.113 RESID 65 (Y): HA 5.198 5.198 5.822 -0.624 RESID 65 (Y): C 173.640 173.640 174.196 -0.556 RESID 65 (Y): CA 55.670 55.670 56.655 -0.985 RESID 65 (Y): CB 40.900 40.900 41.423 -0.523 RESID 65 (Y): H 8.980 8.980 8.702 0.278 RESID 66 (D): N 128.570 128.570 126.514 2.056 RESID 66 (D): HA 4.532 4.532 4.687 -0.155 RESID 66 (D): C 175.340 175.340 174.864 0.476 RESID 66 (D): CA 51.800 51.800 52.824 -1.024 RESID 66 (D): CB 41.510 41.510 44.102 -2.592 RESID 66 (D): H 8.000 8.000 8.159 -0.159 RESID 67 (A): N 127.520 127.520 126.663 0.857 RESID 67 (A): HA 3.597 3.597 4.050 -0.453 RESID 67 (A): C 178.770 178.770 177.915 0.855 RESID 67 (A): CA 53.850 53.850 54.459 -0.610 RESID 67 (A): CB 18.640 18.640 19.323 -0.683 RESID 67 (A): H 8.460 8.460 8.410 0.050 RESID 68 (D): N 117.850 117.850 117.976 -0.126 RESID 68 (D): HA 4.340 4.340 4.366 -0.026 RESID 68 (D): C 177.780 177.780 177.789 -0.009 RESID 68 (D): CA 56.760 56.760 56.210 0.550 RESID 68 (D): CB 40.900 40.900 40.145 0.755 RESID 68 (D): H 7.980 7.980 8.562 -0.582 RESID 69 (K): N 115.790 115.790 119.195 -3.405 RESID 69 (K): HA 4.119 4.119 4.219 -0.100 RESID 69 (K): C 177.130 177.130 177.048 0.082 RESID 69 (K): CA 56.150 56.150 56.134 0.016 RESID 69 (K): CB 34.010 34.010 32.702 1.308 RESID 69 (K): H 7.390 7.390 7.966 -0.576 RESID 70 (G): N 110.040 110.040 107.929 2.111 RESID 70 (G): C 174.040 174.040 173.694 0.346 RESID 70 (G): CA 46.830 46.830 45.367 1.463 RESID 70 (G): H 8.030 8.030 7.542 0.488 RESID 71 (I): N 115.810 115.810 117.427 -1.617 RESID 71 (I): HA 4.861 4.861 4.478 0.383 RESID 71 (I): C 175.520 175.520 173.797 1.723 RESID 71 (I): CA 59.420 59.420 60.245 -0.825 RESID 71 (I): CB 42.240 42.240 41.062 1.178 RESID 71 (I): H 6.990 6.990 7.675 -0.685 RESID 72 (F): N 132.630 132.630 129.381 3.249 RESID 72 (F): HA 5.377 5.377 5.452 -0.075 RESID 72 (F): C 173.310 173.310 174.015 -0.705 RESID 72 (F): CA 56.150 56.150 54.801 1.349 RESID 72 (F): CB 41.630 41.630 41.101 0.529 RESID 72 (F): H 9.720 9.720 9.017 0.703 RESID 73 (T): N 124.190 124.190 124.827 -0.637 RESID 73 (T): HA 5.047 5.047 5.188 -0.141 RESID 73 (T): C 172.660 172.660 172.933 -0.273 RESID 73 (T): CA 61.480 61.480 60.484 0.996 RESID 73 (T): CB 69.950 69.950 70.231 -0.281 RESID 73 (T): H 8.610 8.610 9.151 -0.541 RESID 74 (I): N 125.780 125.780 126.608 -0.828 RESID 74 (I): HA 4.557 4.557 5.135 -0.578 RESID 74 (I): C 171.480 171.480 173.744 -2.264 RESID 74 (I): CA 59.060 59.060 58.863 0.197 RESID 74 (I): CB 41.510 41.510 41.645 -0.136 RESID 74 (I): H 8.850 8.850 8.304 0.546 RESID 75 (R): N 127.330 127.330 128.243 -0.913 RESID 75 (R): HA 4.859 4.859 4.540 0.319 RESID 75 (R): C 174.790 174.790 174.795 -0.005 RESID 75 (R): CA 54.460 54.460 54.754 -0.294 RESID 75 (R): CB 31.460 31.460 31.058 0.402 RESID 75 (R): H 8.320 8.320 8.805 -0.485 RESID 76 (L): N 125.120 125.120 121.932 3.188 RESID 76 (L): HA 4.819 4.819 4.819 -0.000 RESID 76 (L): CA 50.530 50.530 51.180 -0.650 RESID 76 (L): CB 43.070 43.070 43.790 -0.720 RESID 76 (L): H 9.300 9.300 8.119 1.181 RESID 77 (P): HA 4.114 4.114 4.694 -0.580 RESID 77 (P): C 176.430 176.430 176.682 -0.252 RESID 77 (P): CA 62.080 62.080 62.061 0.019 RESID 77 (P): CB 31.220 31.220 32.362 -1.142 RESID 78 (K): N 122.800 122.800 119.836 2.964 RESID 78 (K): HA 4.062 4.062 4.401 -0.339 RESID 78 (K): C 176.590 176.590 176.661 -0.071 RESID 78 (K): CA 57.730 57.730 54.719 3.011 RESID 78 (K): CB 32.800 32.800 33.425 -0.625 RESID 78 (K): H 7.790 7.790 7.675 0.115 RESID 79 (E): N 124.540 124.540 122.726 1.814 RESID 79 (E): HA 3.689 3.689 4.233 -0.544 RESID 79 (E): C 176.300 176.300 176.251 0.049 RESID 79 (E): CA 59.420 59.420 58.011 1.409 RESID 79 (E): CB 30.500 30.500 30.330 0.170 RESID 79 (E): H 8.520 8.520 8.731 -0.211 RESID 80 (T): N 115.960 115.960 116.291 -0.331 RESID 80 (T): HA 4.485 4.485 4.747 -0.262 RESID 80 (T): CA 59.120 59.120 60.159 -1.039 RESID 80 (T): CB 69.330 69.330 69.638 -0.308 RESID 80 (T): H 9.070 9.070 7.800 1.270 RESID 81 (P): HA 4.070 4.070 4.020 0.050 RESID 81 (P): C 177.860 177.860 178.229 -0.369 RESID 81 (P): CA 63.900 63.900 63.640 0.260 RESID 81 (P): CB 31.460 31.460 31.991 -0.531 RESID 82 (G): N 113.580 113.580 110.232 3.348 RESID 82 (G): C 174.870 174.870 174.173 0.697 RESID 82 (G): CA 45.140 45.140 45.025 0.115 RESID 82 (G): H 9.150 9.150 8.309 0.841 RESID 83 (Q): N 122.820 122.820 120.820 2.000 RESID 83 (Q): HA 4.159 4.159 4.338 -0.179 RESID 83 (Q): C 175.180 175.180 174.955 0.225 RESID 83 (Q): CA 56.390 56.390 55.102 1.288 RESID 83 (Q): CB 29.410 29.410 29.913 -0.503 RESID 83 (Q): H 7.960 7.960 7.461 0.499 RESID 84 (H): N 131.340 131.340 127.464 3.876 RESID 84 (H): HA 4.299 4.299 4.751 -0.452 RESID 84 (H): C 175.300 175.300 173.567 1.733 RESID 84 (H): CA 56.640 56.640 54.909 1.731 RESID 84 (H): CB 30.980 30.980 32.254 -1.274 RESID 84 (H): H 9.220 9.220 8.671 0.549 RESID 85 (F): N 130.320 130.320 127.621 2.699 RESID 85 (F): HA 4.722 4.722 4.606 0.116 RESID 85 (F): C 174.890 174.890 175.565 -0.675 RESID 85 (F): CA 54.580 54.580 55.755 -1.175 RESID 85 (F): CB 36.430 36.430 37.056 -0.626 RESID 85 (F): H 9.130 9.130 8.620 0.510 RESID 86 (E): N 126.010 126.010 124.030 1.980 RESID 86 (E): HA 4.199 4.199 4.567 -0.368 RESID 86 (E): C 177.000 177.000 177.298 -0.298 RESID 86 (E): CA 55.910 55.910 56.843 -0.933 RESID 86 (E): CB 30.620 30.620 31.261 -0.641 RESID 86 (E): H 8.900 8.900 7.974 0.926 RESID 87 (G): N 108.540 108.540 106.482 2.058 RESID 87 (G): C 177.370 177.370 174.860 2.510 RESID 87 (G): CA 46.590 46.590 46.529 0.061 RESID 87 (G): H 8.610 8.610 8.925 -0.315 RESID 88 (L): N 119.830 119.830 119.722 0.108 RESID 88 (L): HA 3.775 3.775 4.013 -0.238 RESID 88 (L): C 177.500 177.500 178.931 -1.431 RESID 88 (L): CA 57.850 57.850 57.780 0.070 RESID 88 (L): CB 40.780 40.780 42.132 -1.352 RESID 88 (L): H 8.370 8.370 7.932 0.438 RESID 89 (N): N 112.390 112.390 116.563 -4.173 RESID 89 (N): HA 4.524 4.524 4.730 -0.206 RESID 89 (N): C 175.440 175.440 175.730 -0.290 RESID 89 (N): CA 54.340 54.340 54.487 -0.147 RESID 89 (N): CB 37.030 37.030 38.742 -1.712 RESID 89 (N): H 8.470 8.470 8.456 0.014 RESID 90 (M): N 117.460 117.460 117.322 0.138 RESID 90 (M): HA 4.626 4.626 4.493 0.133 RESID 90 (M): C 176.040 176.040 175.174 0.866 RESID 90 (M): CA 54.340 54.340 54.872 -0.532 RESID 90 (M): CB 32.550 32.550 33.237 -0.687 RESID 90 (M): H 7.460 7.460 7.807 -0.347 RESID 91 (L): N 121.330 121.330 120.363 0.967 RESID 91 (L): HA 4.277 4.277 4.593 -0.316 RESID 91 (L): C 176.870 176.870 177.382 -0.512 RESID 91 (L): CA 56.390 56.390 54.416 1.974 RESID 91 (L): CB 42.480 42.480 43.435 -0.955 RESID 91 (L): H 7.280 7.280 7.417 -0.137 RESID 92 (T): N 113.970 113.970 114.470 -0.500 RESID 92 (T): HA 4.582 4.582 4.540 0.042 RESID 92 (T): C 173.180 173.180 173.063 0.117 RESID 92 (T): CA 60.390 60.390 60.722 -0.332 RESID 92 (T): CB 71.160 71.160 70.173 0.987 RESID 92 (T): H 8.110 8.110 8.046 0.064 RESID 93 (A): N 124.650 124.650 125.916 -1.266 RESID 93 (A): HA 4.245 4.245 4.631 -0.386 RESID 93 (A): C 177.650 177.650 177.302 0.348 RESID 93 (A): CA 52.640 52.640 51.278 1.362 RESID 93 (A): CB 19.670 19.670 19.321 0.349 RESID 93 (A): H 8.430 8.430 8.327 0.103 RESID 94 (L): N 123.150 123.150 123.903 -0.753 RESID 94 (L): HA 4.450 4.450 4.678 -0.228 RESID 94 (L): C 177.420 177.420 176.070 1.350 RESID 94 (L): CA 54.940 54.940 54.087 0.853 RESID 94 (L): CB 42.480 42.480 41.737 0.743 RESID 94 (L): H 8.450 8.450 8.533 -0.083 RESID 95 (L): N 124.390 124.390 124.504 -0.114 RESID 95 (L): HA 4.409 4.409 4.561 -0.152 RESID 95 (L): C 175.990 175.990 177.103 -1.113 RESID 95 (L): CA 55.060 55.060 54.732 0.328 RESID 95 (L): CB 42.360 42.360 42.677 -0.317 RESID 95 (L): H 8.380 8.380 8.522 -0.142 N HA C CA CB H RESID 3 (T): 2.335 0.626 ----- -0.801 0.884 0.573 RESID 4 (P): ----- 0.394 -0.979 -0.900 -0.022 ----- RESID 5 (A): -2.276 -0.093 -0.119 1.456 0.891 -0.068 RESID 6 (F): -4.412 0.764 -2.350 -1.204 2.545 0.173 RESID 7 (D): -0.944 -0.033 0.618 -0.141 0.556 0.399 RESID 8 (L): 2.420 0.675 -0.765 0.087 1.452 0.405 RESID 9 (S): -1.693 -0.293 -1.507 0.120 0.004 0.072 RESID 10 (Q): -7.287 0.954 -1.016 -0.139 2.097 0.459 RESID 11 (D): 1.970 -0.232 ----- 1.277 -0.958 0.408 RESID 12 (P): ----- -0.306 -0.395 2.235 -0.279 ----- RESID 13 (D): -4.002 0.039 2.451 1.328 2.305 -0.398 RESID 14 (F): 2.625 0.091 1.385 0.439 0.518 0.516 RESID 15 (L): 2.570 -0.015 -0.097 -1.073 1.109 0.150 RESID 16 (T): -0.787 -0.062 -0.951 0.261 -1.242 0.151 RESID 17 (I): 3.335 0.252 -0.948 0.442 -2.188 0.444 RESID 18 (A): 3.814 -0.200 0.813 -0.258 -0.682 0.146 RESID 19 (I): 0.772 -0.092 -0.014 0.779 0.600 0.868 RESID 20 (R): 0.702 -0.093 -0.461 0.588 -1.508 -0.044 RESID 21 (V): 0.099 -0.652 -0.017 -1.344 -1.922 -0.512 RESID 22 (S): -3.340 -0.173 -1.469 0.892 -0.242 -0.911 RESID 23 (Y): -0.650 -0.015 0.012 0.939 0.204 0.102 RESID 24 (A): -0.641 0.042 -0.669 -0.753 0.331 0.090 RESID 25 (R): -3.296 -0.038 0.439 -0.641 -0.245 -0.398 RESID 26 (V): 6.522 -0.942 -0.221 0.879 -1.668 0.227 RESID 27 (S): -3.183 0.035 -0.852 -2.001 0.099 -0.501 RESID 28 (E): 0.279 0.167 -0.374 0.437 -0.562 -0.529 RESID 29 (F): -0.965 -0.073 -1.152 0.827 -0.282 -0.024 RESID 30 (D): 1.429 -0.180 -0.789 -0.144 0.718 -0.076 RESID 31 (V): 0.244 -0.185 -0.832 -0.813 1.270 -0.189 RESID 32 (Y): 0.119 -0.168 -1.086 -0.140 -0.049 0.170 RESID 33 (F): 0.534 -0.784 -1.209 0.012 -1.952 -0.863 RESID 34 (E): -3.534 -0.656 -0.607 1.288 -0.514 -0.351 RESID 35 (G): 0.905 ----- -1.334 0.282 ----- 0.009 RESID 36 (S): 5.724 0.113 0.125 -0.917 -0.711 0.340 RESID 37 (D): -1.061 0.125 -0.224 -0.009 1.239 0.305 RESID 38 (F): -4.999 -0.637 -0.574 0.678 0.798 -0.930 RESID 39 (K): -1.577 -0.587 -1.815 0.954 1.326 -0.151 RESID 40 (F): -1.626 -0.527 -1.096 0.493 1.078 -0.085 RESID 41 (Y): 1.653 -0.470 -1.173 0.688 1.142 -0.345 RESID 42 (A): 2.419 -0.427 -2.453 -1.249 -0.124 0.014 RESID 43 (K): 7.099 -0.850 ----- -0.858 1.081 -0.107 RESID 44 (P): ----- -0.118 -1.722 1.193 1.736 ----- RESID 45 (Y): 7.194 0.571 1.163 1.426 0.685 1.704 RESID 46 (F): -3.566 0.324 -0.382 -0.075 2.664 -0.041 RESID 47 (L): -0.378 0.259 -2.487 -0.408 2.958 0.098 RESID 48 (R): 0.315 0.438 -0.419 -0.630 2.134 0.520 RESID 49 (L): -5.643 0.143 0.522 -0.984 2.098 -0.345 RESID 50 (T): -1.730 0.031 0.034 -0.772 0.287 0.213 RESID 51 (L): -2.977 -0.022 ----- -0.944 0.541 1.665 RESID 52 (P): ----- 0.228 -2.370 -1.169 -1.325 ----- RESID 53 (G): 0.463 ----- -2.131 0.416 ----- -0.187 RESID 54 (R): -2.881 -0.823 2.161 0.892 -2.114 -0.111 RESID 55 (I): -4.937 0.348 0.178 0.034 1.834 0.106 RESID 56 (V): -6.678 0.433 -2.373 -2.524 1.872 0.476 RESID 57 (E): -3.409 -0.614 1.477 -0.144 -1.226 -0.203 RESID 58 (N): -2.859 -0.104 0.406 -0.918 -2.038 -0.452 RESID 59 (G): 3.327 ----- 0.833 0.289 ----- 0.903 RESID 60 (S): -0.458 -0.160 -0.045 0.935 0.695 -0.017 RESID 61 (E): 1.792 0.051 0.094 0.519 -0.955 1.055 RESID 62 (Q): 1.101 0.032 1.241 0.312 -1.003 0.146 RESID 63 (G): 0.179 ----- -0.723 0.254 ----- 0.390 RESID 64 (S): -6.415 -0.156 -1.018 -1.346 0.505 -0.684 RESID 65 (Y): -4.113 -0.624 -0.556 -0.985 -0.523 0.278 RESID 66 (D): 2.056 -0.155 0.476 -1.024 -2.592 -0.159 RESID 67 (A): 0.857 -0.453 0.855 -0.610 -0.683 0.050 RESID 68 (D): -0.126 -0.026 -0.009 0.550 0.755 -0.582 RESID 69 (K): -3.405 -0.100 0.082 0.016 1.308 -0.576 RESID 70 (G): 2.111 ----- 0.346 1.463 ----- 0.488 RESID 71 (I): -1.617 0.383 1.723 -0.825 1.178 -0.685 RESID 72 (F): 3.249 -0.075 -0.705 1.349 0.529 0.703 RESID 73 (T): -0.637 -0.141 -0.273 0.996 -0.281 -0.541 RESID 74 (I): -0.828 -0.578 -2.264 0.197 -0.136 0.546 RESID 75 (R): -0.913 0.319 -0.005 -0.294 0.402 -0.485 RESID 76 (L): 3.188 -0.000 ----- -0.650 -0.720 1.181 RESID 77 (P): ----- -0.580 -0.252 0.019 -1.142 ----- RESID 78 (K): 2.964 -0.339 -0.071 3.011 -0.625 0.115 RESID 79 (E): 1.814 -0.544 0.049 1.409 0.170 -0.211 RESID 80 (T): -0.331 -0.262 ----- -1.039 -0.308 1.270 RESID 81 (P): ----- 0.050 -0.369 0.260 -0.531 ----- RESID 82 (G): 3.348 ----- 0.697 0.115 ----- 0.841 RESID 83 (Q): 2.000 -0.179 0.225 1.288 -0.503 0.499 RESID 84 (H): 3.876 -0.452 1.733 1.731 -1.274 0.549 RESID 85 (F): 2.699 0.116 -0.675 -1.175 -0.626 0.510 RESID 86 (E): 1.980 -0.368 -0.298 -0.933 -0.641 0.926 RESID 87 (G): 2.058 ----- 2.510 0.061 ----- -0.315 RESID 88 (L): 0.108 -0.238 -1.431 0.070 -1.352 0.438 RESID 89 (N): -4.173 -0.206 -0.290 -0.147 -1.712 0.014 RESID 90 (M): 0.138 0.133 0.866 -0.532 -0.687 -0.347 RESID 91 (L): 0.967 -0.316 -0.512 1.974 -0.955 -0.137 RESID 92 (T): -0.500 0.042 0.117 -0.332 0.987 0.064 RESID 93 (A): -1.266 -0.386 0.348 1.362 0.349 0.103 RESID 94 (L): -0.753 -0.228 1.350 0.853 0.743 -0.083 RESID 95 (L): -0.114 -0.152 -1.113 0.328 -0.317 -0.142 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 88 Average Difference: 0.145 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 101 Average Difference: 0.111 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 88 Average Difference: 0.280 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 94 Average Difference: -0.088 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 87 Average Difference: -0.099 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 88 Average Difference: -0.110 +/- 0.522 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 124.147 -0.977 RESID 2 (L): HA 4.588 4.588 4.737 -0.149 RESID 2 (L): C 176.260 176.260 177.383 -1.123 RESID 2 (L): CA 53.730 53.730 54.371 -0.641 RESID 2 (L): CB 44.290 44.290 41.194 3.096 RESID 2 (L): H 8.690 8.690 8.229 0.461 RESID 3 (T): N 120.960 120.960 118.310 2.650 RESID 3 (T): HA 5.193 5.193 4.205 0.988 RESID 3 (T): CA 59.990 59.990 61.327 -1.337 RESID 3 (T): CB 69.950 69.950 68.718 1.232 RESID 3 (T): H 8.850 8.850 8.220 0.630 RESID 4 (P): HA 4.718 4.718 4.350 0.368 RESID 4 (P): C 175.870 175.870 176.118 -0.248 RESID 4 (P): CA 62.080 62.080 62.875 -0.795 RESID 4 (P): CB 31.950 31.950 32.311 -0.361 RESID 5 (A): N 122.560 122.560 123.169 -0.609 RESID 5 (A): HA 4.348 4.348 4.518 -0.170 RESID 5 (A): C 176.360 176.360 177.135 -0.775 RESID 5 (A): CA 52.280 52.280 50.978 1.302 RESID 5 (A): CB 18.880 18.880 18.462 0.418 RESID 5 (A): H 8.400 8.400 8.368 0.032 RESID 6 (F): N 115.160 115.160 119.317 -4.157 RESID 6 (F): HA 5.537 5.537 4.606 0.931 RESID 6 (F): C 172.590 172.590 174.762 -2.172 RESID 6 (F): CA 55.430 55.430 57.287 -1.857 RESID 6 (F): CB 42.240 42.240 39.539 2.701 RESID 6 (F): H 7.740 7.740 7.618 0.122 RESID 7 (D): N 118.960 118.960 120.895 -1.935 RESID 7 (D): HA 4.813 4.813 4.854 -0.041 RESID 7 (D): C 174.530 174.530 174.212 0.318 RESID 7 (D): CA 53.370 53.370 53.636 -0.266 RESID 7 (D): CB 45.380 45.380 44.837 0.543 RESID 7 (D): H 8.910 8.910 8.909 0.001 RESID 8 (L): N 123.470 123.470 122.480 0.990 RESID 8 (L): HA 5.284 5.284 4.708 0.576 RESID 8 (L): C 175.420 175.420 175.890 -0.470 RESID 8 (L): CA 53.850 53.850 53.699 0.151 RESID 8 (L): CB 45.620 45.620 44.284 1.336 RESID 8 (L): H 8.750 8.750 8.384 0.366 RESID 9 (S): N 115.920 115.920 118.275 -2.355 RESID 9 (S): HA 4.486 4.486 4.757 -0.271 RESID 9 (S): C 171.680 171.680 172.725 -1.045 RESID 9 (S): CA 57.000 57.000 56.881 0.119 RESID 9 (S): CB 65.590 65.590 65.406 0.184 RESID 9 (S): H 8.860 8.860 8.492 0.368 RESID 10 (Q): N 115.230 115.230 124.114 -8.884 RESID 10 (Q): HA 5.375 5.375 4.456 0.919 RESID 10 (Q): C 172.130 172.130 173.297 -1.167 RESID 10 (Q): CA 54.270 54.270 54.476 -0.206 RESID 10 (Q): CB 32.990 32.990 31.578 1.411 RESID 10 (Q): H 8.800 8.800 8.378 0.422 RESID 11 (D): N 124.270 124.270 123.604 0.666 RESID 11 (D): HA 4.768 4.768 5.263 -0.495 RESID 11 (D): CA 52.530 52.530 51.304 1.226 RESID 11 (D): CB 42.200 42.200 43.209 -1.009 RESID 11 (D): H 8.680 8.680 8.743 -0.063 RESID 12 (P): HA 4.050 4.050 4.635 -0.585 RESID 12 (P): C 175.290 175.290 176.072 -0.782 RESID 12 (P): CA 66.920 66.920 64.282 2.638 RESID 12 (P): CB 31.950 31.950 32.123 -0.173 RESID 13 (D): N 110.550 110.550 114.769 -4.219 RESID 13 (D): HA 4.632 4.632 4.577 0.055 RESID 13 (D): C 176.480 176.480 174.038 2.442 RESID 13 (D): CA 54.940 54.940 53.859 1.081 RESID 13 (D): CB 44.410 44.410 42.111 2.299 RESID 13 (D): H 7.990 7.990 8.500 -0.510 RESID 14 (F): N 118.880 118.880 116.089 2.791 RESID 14 (F): HA 5.049 5.049 5.006 0.043 RESID 14 (F): C 174.690 174.690 173.110 1.580 RESID 14 (F): CA 57.600 57.600 57.333 0.267 RESID 14 (F): CB 42.960 42.960 42.873 0.087 RESID 14 (F): H 8.390 8.390 7.773 0.617 RESID 15 (L): N 123.990 123.990 121.827 2.163 RESID 15 (L): HA 4.613 4.613 4.677 -0.064 RESID 15 (L): C 174.780 174.780 174.851 -0.071 RESID 15 (L): CA 53.250 53.250 54.327 -1.077 RESID 15 (L): CB 45.020 45.020 44.546 0.474 RESID 15 (L): H 9.200 9.200 8.967 0.233 RESID 16 (T): N 122.960 122.960 124.075 -1.115 RESID 16 (T): HA 4.849 4.849 5.034 -0.185 RESID 16 (T): C 172.810 172.810 173.507 -0.697 RESID 16 (T): CA 62.690 62.690 61.881 0.809 RESID 16 (T): CB 69.340 69.340 70.692 -1.352 RESID 16 (T): H 9.000 9.000 8.617 0.383 RESID 17 (I): N 126.630 126.630 124.639 1.991 RESID 17 (I): HA 4.439 4.439 4.214 0.225 RESID 17 (I): C 172.580 172.580 173.646 -1.066 RESID 17 (I): CA 60.030 60.030 59.452 0.578 RESID 17 (I): CB 39.450 39.450 40.676 -1.226 RESID 17 (I): H 8.680 8.680 8.277 0.403 RESID 18 (A): N 130.190 130.190 126.484 3.706 RESID 18 (A): HA 5.215 5.215 5.395 -0.180 RESID 18 (A): C 176.660 176.660 175.813 0.847 RESID 18 (A): CA 49.980 49.980 50.448 -0.468 RESID 18 (A): CB 20.570 20.570 21.803 -1.233 RESID 18 (A): H 8.490 8.490 8.427 0.063 RESID 19 (I): N 124.920 124.920 122.637 2.283 RESID 19 (I): HA 4.307 4.307 4.605 -0.298 RESID 19 (I): C 174.710 174.710 174.599 0.111 RESID 19 (I): CA 60.990 60.990 60.126 0.864 RESID 19 (I): CB 40.900 40.900 41.540 -0.640 RESID 19 (I): H 9.590 9.590 8.564 1.026 RESID 20 (R): N 128.960 128.960 128.823 0.137 RESID 20 (R): HA 4.642 4.642 4.948 -0.306 RESID 20 (R): C 174.890 174.890 174.571 0.319 RESID 20 (R): CA 56.030 56.030 55.069 0.961 RESID 20 (R): CB 29.530 29.530 31.375 -1.845 RESID 20 (R): H 8.600 8.600 8.756 -0.156 RESID 21 (V): N 120.400 120.400 120.387 0.013 RESID 21 (V): HA 4.010 4.010 4.647 -0.637 RESID 21 (V): C 174.950 174.950 174.409 0.541 RESID 21 (V): CA 59.420 59.420 61.236 -1.816 RESID 21 (V): CB 33.280 33.280 35.300 -2.020 RESID 21 (V): H 8.020 8.020 8.554 -0.534 RESID 22 (S): N 118.050 118.050 120.108 -2.058 RESID 22 (S): HA 4.540 4.540 4.702 -0.162 RESID 22 (S): C 174.110 174.110 175.528 -1.418 RESID 22 (S): CA 59.540 59.540 59.176 0.364 RESID 22 (S): CB 63.600 63.600 64.057 -0.457 RESID 22 (S): H 7.770 7.770 8.889 -1.119 RESID 23 (Y): N 120.870 120.870 120.539 0.331 RESID 23 (Y): HA 4.493 4.493 4.425 0.068 RESID 23 (Y): C 175.310 175.310 175.347 -0.037 RESID 23 (Y): CA 58.210 58.210 58.479 -0.269 RESID 23 (Y): CB 37.880 37.880 38.538 -0.657 RESID 23 (Y): H 8.300 8.300 8.246 0.054 RESID 24 (A): N 122.670 122.670 121.400 1.270 RESID 24 (A): HA 4.303 4.303 4.089 0.214 RESID 24 (A): C 177.160 177.160 177.373 -0.213 RESID 24 (A): CA 52.520 52.520 53.288 -0.768 RESID 24 (A): CB 19.730 19.730 19.094 0.636 RESID 24 (A): H 7.910 7.910 8.117 -0.207 RESID 25 (R): N 119.060 119.060 124.318 -5.258 RESID 25 (R): HA 4.346 4.346 4.324 0.022 RESID 25 (R): C 175.830 175.830 176.057 -0.227 RESID 25 (R): CA 55.550 55.550 57.027 -1.477 RESID 25 (R): CB 30.500 30.500 31.242 -0.742 RESID 25 (R): H 8.220 8.220 8.443 -0.223 RESID 26 (V): N 118.660 118.660 119.337 -0.677 RESID 26 (V): HA 3.454 3.454 3.986 -0.532 RESID 26 (V): C 175.700 175.700 175.948 -0.248 RESID 26 (V): CA 61.960 61.960 63.457 -1.497 RESID 26 (V): CB 32.800 32.800 31.637 1.163 RESID 26 (V): H 7.650 7.650 7.672 -0.022 RESID 27 (S): N 116.090 116.090 118.936 -2.846 RESID 27 (S): HA 4.183 4.183 4.227 -0.044 RESID 27 (S): C 173.750 173.750 173.938 -0.188 RESID 27 (S): CA 58.570 58.570 60.144 -1.573 RESID 27 (S): CB 63.530 63.530 63.469 0.061 RESID 27 (S): H 8.180 8.180 8.736 -0.556 RESID 28 (E): N 120.070 120.070 118.527 1.543 RESID 28 (E): HA 4.203 4.203 4.006 0.197 RESID 28 (E): C 174.790 174.790 175.195 -0.405 RESID 28 (E): CA 55.550 55.550 55.116 0.434 RESID 28 (E): CB 30.620 30.620 31.119 -0.499 RESID 28 (E): H 7.400 7.400 7.736 -0.336 RESID 29 (F): N 120.340 120.340 119.000 1.340 RESID 29 (F): HA 4.487 4.487 5.006 -0.519 RESID 29 (F): C 174.580 174.580 175.767 -1.187 RESID 29 (F): CA 55.790 55.790 54.852 0.938 RESID 29 (F): CB 39.690 39.690 40.516 -0.826 RESID 29 (F): H 7.820 7.820 7.799 0.021 RESID 30 (D): N 123.670 123.670 121.693 1.977 RESID 30 (D): HA 4.817 4.817 5.070 -0.253 RESID 30 (D): C 174.040 174.040 174.408 -0.368 RESID 30 (D): CA 53.850 53.850 53.428 0.422 RESID 30 (D): CB 43.450 43.450 44.350 -0.900 RESID 30 (D): H 8.420 8.420 8.851 -0.431 RESID 31 (V): N 123.010 123.010 123.743 -0.733 RESID 31 (V): HA 4.768 4.768 4.574 0.194 RESID 31 (V): C 173.980 173.980 174.736 -0.756 RESID 31 (V): CA 60.510 60.510 61.435 -0.926 RESID 31 (V): CB 34.730 34.730 33.414 1.316 RESID 31 (V): H 8.270 8.270 8.608 -0.338 RESID 32 (Y): N 127.340 127.340 127.414 -0.074 RESID 32 (Y): HA 4.624 4.624 4.738 -0.114 RESID 32 (Y): C 172.990 172.990 173.863 -0.873 RESID 32 (Y): CA 56.520 56.520 57.212 -0.693 RESID 32 (Y): CB 41.870 41.870 41.875 -0.005 RESID 32 (Y): H 8.920 8.920 9.044 -0.124 RESID 33 (F): N 121.160 121.160 120.332 0.828 RESID 33 (F): HA 5.106 5.106 5.955 -0.849 RESID 33 (F): C 173.100 173.100 174.467 -1.367 RESID 33 (F): CA 55.310 55.310 54.886 0.424 RESID 33 (F): CB 40.420 40.420 42.524 -2.104 RESID 33 (F): H 7.510 7.510 8.314 -0.804 RESID 34 (E): N 120.460 120.460 121.126 -0.666 RESID 34 (E): HA 4.099 4.099 4.985 -0.886 RESID 34 (E): C 175.700 175.700 177.060 -1.360 RESID 34 (E): CA 56.640 56.640 55.181 1.459 RESID 34 (E): CB 31.340 31.340 30.912 0.428 RESID 34 (E): H 8.190 8.190 8.442 -0.252 RESID 35 (G): N 117.400 117.400 115.749 1.651 RESID 35 (G): C 173.120 173.120 174.880 -1.760 RESID 35 (G): CA 47.680 47.680 47.381 0.299 RESID 35 (G): H 9.240 9.240 8.607 0.633 RESID 36 (S): N 122.510 122.510 116.644 5.866 RESID 36 (S): HA 4.795 4.795 4.655 0.140 RESID 36 (S): C 172.680 172.680 172.226 0.454 RESID 36 (S): CA 57.360 57.360 58.140 -0.780 RESID 36 (S): CB 64.500 64.500 65.233 -0.733 RESID 36 (S): H 8.930 8.930 8.723 0.207 RESID 37 (D): N 123.120 123.120 124.084 -0.964 RESID 37 (D): HA 5.192 5.192 5.172 0.020 RESID 37 (D): C 174.170 174.170 174.373 -0.203 RESID 37 (D): CA 54.340 54.340 53.672 0.668 RESID 37 (D): CB 43.810 43.810 41.791 2.019 RESID 37 (D): H 8.600 8.600 8.195 0.405 RESID 38 (F): N 122.850 122.850 127.120 -4.270 RESID 38 (F): HA 5.053 5.053 5.334 -0.281 RESID 38 (F): C 172.810 172.810 173.532 -0.722 RESID 38 (F): CA 57.000 57.000 56.887 0.113 RESID 38 (F): CB 43.080 43.080 41.401 1.679 RESID 38 (F): H 8.340 8.340 9.312 -0.972 RESID 39 (K): N 126.630 126.630 129.460 -2.830 RESID 39 (K): HA 4.816 4.816 5.134 -0.318 RESID 39 (K): C 172.540 172.540 174.531 -1.991 RESID 39 (K): CA 54.890 54.890 54.455 0.435 RESID 39 (K): CB 36.790 36.790 34.492 2.298 RESID 39 (K): H 8.690 8.690 9.100 -0.410 RESID 40 (F): N 123.910 123.910 125.992 -2.082 RESID 40 (F): HA 4.923 4.923 5.146 -0.223 RESID 40 (F): C 171.900 171.900 173.547 -1.647 RESID 40 (F): CA 55.910 55.910 54.815 1.095 RESID 40 (F): CB 43.450 43.450 42.883 0.567 RESID 40 (F): H 8.750 8.750 9.172 -0.422 RESID 41 (Y): N 126.490 126.490 125.238 1.252 RESID 41 (Y): HA 4.958 4.958 4.567 0.391 RESID 41 (Y): C 173.070 173.070 173.438 -0.368 RESID 41 (Y): CA 55.670 55.670 55.832 -0.162 RESID 41 (Y): CB 41.510 41.510 40.289 1.221 RESID 41 (Y): H 8.450 8.450 8.610 -0.160 RESID 42 (A): N 129.720 129.720 125.862 3.858 RESID 42 (A): HA 4.024 4.024 4.849 -0.825 RESID 42 (A): C 174.350 174.350 175.469 -1.119 RESID 42 (A): CA 51.190 51.190 51.123 0.067 RESID 42 (A): CB 20.330 20.330 20.647 -0.317 RESID 42 (A): H 7.970 7.970 8.423 -0.453 RESID 43 (K): N 124.250 124.250 122.006 2.244 RESID 43 (K): HA 3.634 3.634 3.847 -0.213 RESID 43 (K): CA 56.260 56.260 57.344 -1.084 RESID 43 (K): CB 32.860 32.860 29.296 3.564 RESID 43 (K): H 7.850 7.850 8.230 -0.380 RESID 44 (P): HA 4.487 4.487 4.159 0.328 RESID 44 (P): C 173.980 173.980 176.799 -2.819 RESID 44 (P): CA 64.380 64.380 64.606 -0.226 RESID 44 (P): CB 34.010 34.010 31.657 2.353 RESID 45 (Y): N 126.840 126.840 116.630 10.210 RESID 45 (Y): HA 5.274 5.274 4.431 0.843 RESID 45 (Y): C 175.290 175.290 174.637 0.653 RESID 45 (Y): CA 58.330 58.330 56.999 1.331 RESID 45 (Y): CB 40.300 40.300 37.543 2.757 RESID 45 (Y): H 9.360 9.360 7.481 1.879 RESID 46 (F): N 121.470 121.470 125.309 -3.839 RESID 46 (F): HA 5.422 5.422 5.085 0.337 RESID 46 (F): C 173.180 173.180 173.637 -0.457 RESID 46 (F): CA 56.520 56.520 55.485 1.035 RESID 46 (F): CB 43.930 43.930 42.124 1.806 RESID 46 (F): H 8.870 8.870 8.646 0.224 RESID 47 (L): N 129.700 129.700 130.065 -0.365 RESID 47 (L): HA 4.565 4.565 4.416 0.149 RESID 47 (L): C 171.770 171.770 174.511 -2.741 RESID 47 (L): CA 53.130 53.130 53.810 -0.680 RESID 47 (L): CB 47.560 47.560 45.524 2.036 RESID 47 (L): H 8.850 8.850 8.911 -0.061 RESID 48 (R): N 127.760 127.760 127.149 0.611 RESID 48 (R): HA 5.283 5.283 4.984 0.299 RESID 48 (R): C 174.090 174.090 174.582 -0.492 RESID 48 (R): CA 54.100 54.100 55.001 -0.901 RESID 48 (R): CB 33.160 33.160 31.416 1.744 RESID 48 (R): H 8.620 8.620 8.299 0.321 RESID 49 (L): N 122.890 122.890 129.048 -6.158 RESID 49 (L): HA 4.855 4.855 4.791 0.064 RESID 49 (L): C 175.880 175.880 175.715 0.165 RESID 49 (L): CA 52.880 52.880 53.981 -1.101 RESID 49 (L): CB 47.800 47.800 45.610 2.190 RESID 49 (L): H 8.970 8.970 9.304 -0.334 RESID 50 (T): N 118.610 118.610 120.444 -1.834 RESID 50 (T): HA 4.862 4.862 4.694 0.168 RESID 50 (T): C 174.610 174.610 174.544 0.066 RESID 50 (T): CA 61.110 61.110 61.961 -0.851 RESID 50 (T): CB 69.220 69.220 68.636 0.584 RESID 50 (T): H 8.670 8.670 8.561 0.109 RESID 51 (L): N 126.300 126.300 129.063 -2.763 RESID 51 (L): HA 4.302 4.302 4.309 -0.007 RESID 51 (L): CA 52.650 52.650 53.603 -0.953 RESID 51 (L): CB 41.950 41.950 41.130 0.820 RESID 51 (L): H 9.540 9.540 8.439 1.101 RESID 52 (P): HA 4.401 4.401 4.207 0.194 RESID 52 (P): C 174.240 174.240 176.643 -2.403 RESID 52 (P): CA 62.690 62.690 63.893 -1.203 RESID 52 (P): CB 30.620 30.620 32.029 -1.409 RESID 53 (G): N 105.990 105.990 104.816 1.174 RESID 53 (G): C 170.520 170.520 172.559 -2.039 RESID 53 (G): CA 43.450 43.450 42.836 0.614 RESID 53 (G): H 6.550 6.550 6.546 0.004 RESID 54 (R): N 115.660 115.660 119.314 -3.654 RESID 54 (R): HA 4.347 4.347 5.324 -0.977 RESID 54 (R): C 176.940 176.940 175.082 1.858 RESID 54 (R): CA 55.890 55.890 55.002 0.888 RESID 54 (R): CB 32.310 32.310 33.907 -1.597 RESID 54 (R): H 8.210 8.210 8.387 -0.177 RESID 55 (I): N 118.910 118.910 125.669 -6.759 RESID 55 (I): HA 5.003 5.003 4.724 0.279 RESID 55 (I): C 175.310 175.310 175.003 0.307 RESID 55 (I): CA 58.500 58.500 58.720 -0.220 RESID 55 (I): CB 40.950 40.950 39.145 1.804 RESID 55 (I): H 8.640 8.640 9.100 -0.460 RESID 56 (V): N 118.140 118.140 126.825 -8.685 RESID 56 (V): HA 4.438 4.438 4.034 0.404 RESID 56 (V): C 172.920 172.920 175.436 -2.516 RESID 56 (V): CA 60.510 60.510 62.715 -2.205 RESID 56 (V): CB 34.850 34.850 33.081 1.769 RESID 56 (V): H 8.330 8.330 7.937 0.393 RESID 57 (E): N 123.300 123.300 125.795 -2.495 RESID 57 (E): HA 4.358 4.358 4.831 -0.473 RESID 57 (E): C 176.350 176.350 175.324 1.026 RESID 57 (E): CA 55.890 55.890 55.751 0.139 RESID 57 (E): CB 29.880 29.880 30.950 -1.070 RESID 57 (E): H 8.380 8.380 8.639 -0.259 RESID 58 (N): N 121.570 121.570 121.290 0.280 RESID 58 (N): HA 4.764 4.764 4.851 -0.087 RESID 58 (N): C 176.120 176.120 175.313 0.807 RESID 58 (N): CA 52.760 52.760 53.487 -0.727 RESID 58 (N): CB 38.970 38.970 39.576 -0.606 RESID 58 (N): H 8.360 8.360 9.039 -0.679 RESID 59 (G): N 112.050 112.050 108.672 3.378 RESID 59 (G): C 174.840 174.840 174.496 0.344 RESID 59 (G): CA 45.380 45.380 45.267 0.113 RESID 59 (G): H 9.350 9.350 8.431 0.919 RESID 60 (S): N 115.430 115.430 116.549 -1.119 RESID 60 (S): HA 4.536 4.536 4.733 -0.197 RESID 60 (S): C 174.140 174.140 174.396 -0.256 RESID 60 (S): CA 58.810 58.810 57.678 1.132 RESID 60 (S): CB 64.140 64.140 63.300 0.840 RESID 60 (S): H 8.350 8.350 8.417 -0.067 RESID 61 (E): N 122.950 122.950 120.053 2.897 RESID 61 (E): HA 4.525 4.525 4.496 0.029 RESID 61 (E): C 175.550 175.550 175.487 0.063 RESID 61 (E): CA 56.520 56.520 55.441 1.079 RESID 61 (E): CB 29.530 29.530 30.339 -0.809 RESID 61 (E): H 8.910 8.910 7.848 1.062 RESID 62 (Q): N 120.280 120.280 118.665 1.615 RESID 62 (Q): HA 4.601 4.601 4.587 0.014 RESID 62 (Q): C 175.700 175.700 174.449 1.251 RESID 62 (Q): CA 55.430 55.430 55.166 0.264 RESID 62 (Q): CB 31.340 31.340 32.311 -0.971 RESID 62 (Q): H 8.310 8.310 8.287 0.023 RESID 63 (G): N 111.400 111.400 110.008 1.392 RESID 63 (G): C 172.550 172.550 173.225 -0.675 RESID 63 (G): CA 44.690 44.690 44.475 0.215 RESID 63 (G): H 8.880 8.880 8.521 0.359 RESID 64 (S): N 115.080 115.080 120.765 -5.685 RESID 64 (S): HA 4.629 4.629 4.870 -0.241 RESID 64 (S): C 171.770 171.770 173.118 -1.348 RESID 64 (S): CA 57.120 57.120 58.323 -1.203 RESID 64 (S): CB 65.230 65.230 64.892 0.338 RESID 64 (S): H 8.280 8.280 8.517 -0.237 RESID 65 (Y): N 124.640 124.640 129.087 -4.447 RESID 65 (Y): HA 5.198 5.198 5.446 -0.248 RESID 65 (Y): C 173.640 173.640 174.459 -0.819 RESID 65 (Y): CA 55.670 55.670 56.730 -1.060 RESID 65 (Y): CB 40.900 40.900 40.792 0.108 RESID 65 (Y): H 8.980 8.980 8.742 0.238 RESID 66 (D): N 128.570 128.570 125.717 2.853 RESID 66 (D): HA 4.532 4.532 4.645 -0.113 RESID 66 (D): C 175.340 175.340 174.560 0.780 RESID 66 (D): CA 51.800 51.800 52.151 -0.351 RESID 66 (D): CB 41.510 41.510 42.664 -1.154 RESID 66 (D): H 8.000 8.000 8.065 -0.065 RESID 67 (A): N 127.520 127.520 130.333 -2.813 RESID 67 (A): HA 3.597 3.597 4.037 -0.440 RESID 67 (A): C 178.770 178.770 179.086 -0.316 RESID 67 (A): CA 53.850 53.850 54.445 -0.595 RESID 67 (A): CB 18.640 18.640 18.710 -0.070 RESID 67 (A): H 8.460 8.460 8.569 -0.109 RESID 68 (D): N 117.850 117.850 118.576 -0.726 RESID 68 (D): HA 4.340 4.340 4.435 -0.095 RESID 68 (D): C 177.780 177.780 177.827 -0.047 RESID 68 (D): CA 56.760 56.760 56.247 0.513 RESID 68 (D): CB 40.900 40.900 40.965 -0.065 RESID 68 (D): H 7.980 7.980 8.225 -0.245 RESID 69 (K): N 115.790 115.790 118.006 -2.216 RESID 69 (K): HA 4.119 4.119 4.290 -0.171 RESID 69 (K): C 177.130 177.130 176.978 0.152 RESID 69 (K): CA 56.150 56.150 56.393 -0.243 RESID 69 (K): CB 34.010 34.010 33.550 0.460 RESID 69 (K): H 7.390 7.390 8.039 -0.649 RESID 70 (G): N 110.040 110.040 108.721 1.319 RESID 70 (G): C 174.040 174.040 173.453 0.587 RESID 70 (G): CA 46.830 46.830 45.502 1.328 RESID 70 (G): H 8.030 8.030 7.932 0.098 RESID 71 (I): N 115.810 115.810 119.997 -4.187 RESID 71 (I): HA 4.861 4.861 4.707 0.154 RESID 71 (I): C 175.520 175.520 174.168 1.352 RESID 71 (I): CA 59.420 59.420 60.799 -1.379 RESID 71 (I): CB 42.240 42.240 41.311 0.929 RESID 71 (I): H 6.990 6.990 8.070 -1.080 RESID 72 (F): N 132.630 132.630 130.068 2.562 RESID 72 (F): HA 5.377 5.377 5.248 0.129 RESID 72 (F): C 173.310 173.310 173.983 -0.673 RESID 72 (F): CA 56.150 56.150 55.672 0.478 RESID 72 (F): CB 41.630 41.630 40.865 0.765 RESID 72 (F): H 9.720 9.720 9.539 0.181 RESID 73 (T): N 124.190 124.190 126.381 -2.191 RESID 73 (T): HA 5.047 5.047 5.085 -0.038 RESID 73 (T): C 172.660 172.660 172.491 0.169 RESID 73 (T): CA 61.480 61.480 61.777 -0.297 RESID 73 (T): CB 69.950 69.950 70.266 -0.316 RESID 73 (T): H 8.610 8.610 8.610 -0.000 RESID 74 (I): N 125.780 125.780 127.900 -2.120 RESID 74 (I): HA 4.557 4.557 5.002 -0.445 RESID 74 (I): C 171.480 171.480 173.351 -1.871 RESID 74 (I): CA 59.060 59.060 58.886 0.174 RESID 74 (I): CB 41.510 41.510 41.804 -0.294 RESID 74 (I): H 8.850 8.850 8.271 0.579 RESID 75 (R): N 127.330 127.330 127.919 -0.589 RESID 75 (R): HA 4.859 4.859 4.556 0.303 RESID 75 (R): C 174.790 174.790 175.182 -0.392 RESID 75 (R): CA 54.460 54.460 55.235 -0.775 RESID 75 (R): CB 31.460 31.460 31.405 0.055 RESID 75 (R): H 8.320 8.320 8.654 -0.334 RESID 76 (L): N 125.120 125.120 121.471 3.649 RESID 76 (L): HA 4.819 4.819 4.948 -0.129 RESID 76 (L): CA 50.530 50.530 51.495 -0.965 RESID 76 (L): CB 43.070 43.070 44.284 -1.214 RESID 76 (L): H 9.300 9.300 7.934 1.366 RESID 77 (P): HA 4.114 4.114 5.019 -0.905 RESID 77 (P): C 176.430 176.430 176.436 -0.006 RESID 77 (P): CA 62.080 62.080 61.327 0.754 RESID 77 (P): CB 31.220 31.220 32.748 -1.528 RESID 78 (K): N 122.800 122.800 119.443 3.357 RESID 78 (K): HA 4.062 4.062 4.620 -0.558 RESID 78 (K): C 176.590 176.590 176.366 0.224 RESID 78 (K): CA 57.730 57.730 55.041 2.689 RESID 78 (K): CB 32.800 32.800 34.209 -1.409 RESID 78 (K): H 7.790 7.790 7.858 -0.068 RESID 79 (E): N 124.540 124.540 122.695 1.845 RESID 79 (E): HA 3.689 3.689 4.328 -0.639 RESID 79 (E): C 176.300 176.300 176.454 -0.154 RESID 79 (E): CA 59.420 59.420 57.484 1.936 RESID 79 (E): CB 30.500 30.500 30.377 0.123 RESID 79 (E): H 8.520 8.520 8.738 -0.218 RESID 80 (T): N 115.960 115.960 116.381 -0.421 RESID 80 (T): HA 4.485 4.485 4.699 -0.214 RESID 80 (T): CA 59.120 59.120 60.424 -1.304 RESID 80 (T): CB 69.330 69.330 69.193 0.137 RESID 80 (T): H 9.070 9.070 7.826 1.244 RESID 81 (P): HA 4.070 4.070 3.969 0.101 RESID 81 (P): C 177.860 177.860 178.235 -0.375 RESID 81 (P): CA 63.900 63.900 63.694 0.206 RESID 81 (P): CB 31.460 31.460 32.018 -0.558 RESID 82 (G): N 113.580 113.580 109.083 4.497 RESID 82 (G): C 174.870 174.870 174.365 0.505 RESID 82 (G): CA 45.140 45.140 44.989 0.151 RESID 82 (G): H 9.150 9.150 8.522 0.628 RESID 83 (Q): N 122.820 122.820 120.463 2.357 RESID 83 (Q): HA 4.159 4.159 4.389 -0.230 RESID 83 (Q): C 175.180 175.180 175.139 0.041 RESID 83 (Q): CA 56.390 56.390 55.059 1.331 RESID 83 (Q): CB 29.410 29.410 29.881 -0.471 RESID 83 (Q): H 7.960 7.960 7.436 0.524 RESID 84 (H): N 131.340 131.340 125.171 6.169 RESID 84 (H): HA 4.299 4.299 4.637 -0.338 RESID 84 (H): C 175.300 175.300 174.236 1.064 RESID 84 (H): CA 56.640 56.640 54.744 1.896 RESID 84 (H): CB 30.980 30.980 31.898 -0.918 RESID 84 (H): H 9.220 9.220 8.608 0.612 RESID 85 (F): N 130.320 130.320 125.617 4.703 RESID 85 (F): HA 4.722 4.722 4.469 0.253 RESID 85 (F): C 174.890 174.890 175.642 -0.752 RESID 85 (F): CA 54.580 54.580 55.481 -0.901 RESID 85 (F): CB 36.430 36.430 37.479 -1.049 RESID 85 (F): H 9.130 9.130 8.537 0.593 RESID 86 (E): N 126.010 126.010 123.917 2.093 RESID 86 (E): HA 4.199 4.199 4.385 -0.186 RESID 86 (E): C 177.000 177.000 177.472 -0.472 RESID 86 (E): CA 55.910 55.910 56.655 -0.745 RESID 86 (E): CB 30.620 30.620 31.470 -0.850 RESID 86 (E): H 8.900 8.900 7.876 1.024 RESID 87 (G): N 108.540 108.540 106.588 1.952 RESID 87 (G): C 177.370 177.370 174.858 2.512 RESID 87 (G): CA 46.590 46.590 46.557 0.033 RESID 87 (G): H 8.610 8.610 8.891 -0.281 RESID 88 (L): N 119.830 119.830 119.465 0.365 RESID 88 (L): HA 3.775 3.775 3.985 -0.210 RESID 88 (L): C 177.500 177.500 178.698 -1.198 RESID 88 (L): CA 57.850 57.850 57.688 0.162 RESID 88 (L): CB 40.780 40.780 42.081 -1.301 RESID 88 (L): H 8.370 8.370 7.834 0.536 RESID 89 (N): N 112.390 112.390 116.288 -3.898 RESID 89 (N): HA 4.524 4.524 4.731 -0.207 RESID 89 (N): C 175.440 175.440 175.292 0.148 RESID 89 (N): CA 54.340 54.340 54.363 -0.023 RESID 89 (N): CB 37.030 37.030 38.143 -1.113 RESID 89 (N): H 8.470 8.470 8.325 0.145 RESID 90 (M): N 117.460 117.460 116.373 1.087 RESID 90 (M): HA 4.626 4.626 4.515 0.111 RESID 90 (M): C 176.040 176.040 175.244 0.796 RESID 90 (M): CA 54.340 54.340 54.450 -0.110 RESID 90 (M): CB 32.550 32.550 33.232 -0.682 RESID 90 (M): H 7.460 7.460 7.763 -0.303 RESID 91 (L): N 121.330 121.330 121.366 -0.036 RESID 91 (L): HA 4.277 4.277 4.565 -0.288 RESID 91 (L): C 176.870 176.870 176.974 -0.104 RESID 91 (L): CA 56.390 56.390 54.657 1.733 RESID 91 (L): CB 42.480 42.480 43.195 -0.715 RESID 91 (L): H 7.280 7.280 7.551 -0.271 RESID 92 (T): N 113.970 113.970 113.672 0.298 RESID 92 (T): HA 4.582 4.582 4.512 0.070 RESID 92 (T): C 173.180 173.180 173.072 0.108 RESID 92 (T): CA 60.390 60.390 60.813 -0.423 RESID 92 (T): CB 71.160 71.160 70.580 0.580 RESID 92 (T): H 8.110 8.110 8.042 0.068 RESID 93 (A): N 124.650 124.650 124.373 0.277 RESID 93 (A): HA 4.245 4.245 4.780 -0.535 RESID 93 (A): C 177.650 177.650 176.954 0.696 RESID 93 (A): CA 52.640 52.640 51.671 0.969 RESID 93 (A): CB 19.670 19.670 19.418 0.252 RESID 93 (A): H 8.430 8.430 8.271 0.159 RESID 94 (L): N 123.150 123.150 121.429 1.721 RESID 94 (L): HA 4.450 4.450 4.745 -0.295 RESID 94 (L): C 177.420 177.420 176.284 1.136 RESID 94 (L): CA 54.940 54.940 54.743 0.197 RESID 94 (L): CB 42.480 42.480 43.082 -0.602 RESID 94 (L): H 8.450 8.450 8.265 0.185 RESID 95 (L): N 124.390 124.390 126.404 -2.014 RESID 95 (L): HA 4.409 4.409 4.719 -0.310 RESID 95 (L): C 175.990 175.990 177.087 -1.097 RESID 95 (L): CA 55.060 55.060 54.696 0.364 RESID 95 (L): CB 42.360 42.360 41.272 1.088 RESID 95 (L): H 8.380 8.380 8.593 -0.213 N HA C CA CB H RESID 3 (T): 2.650 0.988 ----- -1.337 1.232 0.630 RESID 4 (P): ----- 0.368 -0.248 -0.795 -0.361 ----- RESID 5 (A): -0.609 -0.170 -0.775 1.302 0.418 0.032 RESID 6 (F): -4.157 0.931 -2.172 -1.857 2.701 0.122 RESID 7 (D): -1.935 -0.041 0.318 -0.266 0.543 0.001 RESID 8 (L): 0.990 0.576 -0.470 0.151 1.336 0.366 RESID 9 (S): -2.355 -0.271 -1.045 0.119 0.184 0.368 RESID 10 (Q): -8.884 0.919 -1.167 -0.206 1.411 0.422 RESID 11 (D): 0.666 -0.495 ----- 1.226 -1.009 -0.063 RESID 12 (P): ----- -0.585 -0.782 2.638 -0.173 ----- RESID 13 (D): -4.219 0.055 2.442 1.081 2.299 -0.510 RESID 14 (F): 2.791 0.043 1.580 0.267 0.087 0.617 RESID 15 (L): 2.163 -0.064 -0.071 -1.077 0.474 0.233 RESID 16 (T): -1.115 -0.185 -0.697 0.809 -1.352 0.383 RESID 17 (I): 1.991 0.225 -1.066 0.578 -1.226 0.403 RESID 18 (A): 3.706 -0.180 0.847 -0.468 -1.233 0.063 RESID 19 (I): 2.283 -0.298 0.111 0.864 -0.640 1.026 RESID 20 (R): 0.137 -0.306 0.319 0.961 -1.845 -0.156 RESID 21 (V): 0.013 -0.637 0.541 -1.816 -2.020 -0.534 RESID 22 (S): -2.058 -0.162 -1.418 0.364 -0.457 -1.119 RESID 23 (Y): 0.331 0.068 -0.037 -0.269 -0.657 0.054 RESID 24 (A): 1.270 0.214 -0.213 -0.768 0.636 -0.207 RESID 25 (R): -5.258 0.022 -0.227 -1.477 -0.742 -0.223 RESID 26 (V): -0.677 -0.532 -0.248 -1.497 1.163 -0.022 RESID 27 (S): -2.846 -0.044 -0.188 -1.573 0.061 -0.556 RESID 28 (E): 1.543 0.197 -0.405 0.434 -0.499 -0.336 RESID 29 (F): 1.340 -0.519 -1.187 0.938 -0.826 0.021 RESID 30 (D): 1.977 -0.253 -0.368 0.422 -0.900 -0.431 RESID 31 (V): -0.733 0.194 -0.756 -0.926 1.316 -0.338 RESID 32 (Y): -0.074 -0.114 -0.873 -0.693 -0.005 -0.124 RESID 33 (F): 0.828 -0.849 -1.367 0.424 -2.104 -0.804 RESID 34 (E): -0.666 -0.886 -1.360 1.459 0.428 -0.252 RESID 35 (G): 1.651 ----- -1.760 0.299 ----- 0.633 RESID 36 (S): 5.866 0.140 0.454 -0.780 -0.733 0.207 RESID 37 (D): -0.964 0.020 -0.203 0.668 2.019 0.405 RESID 38 (F): -4.270 -0.281 -0.722 0.113 1.679 -0.972 RESID 39 (K): -2.830 -0.318 -1.991 0.435 2.298 -0.410 RESID 40 (F): -2.082 -0.223 -1.647 1.095 0.567 -0.422 RESID 41 (Y): 1.252 0.391 -0.368 -0.162 1.221 -0.160 RESID 42 (A): 3.858 -0.825 -1.119 0.067 -0.317 -0.453 RESID 43 (K): 2.244 -0.213 ----- -1.084 3.564 -0.380 RESID 44 (P): ----- 0.328 -2.819 -0.226 2.353 ----- RESID 45 (Y): 10.210 0.843 0.653 1.331 2.757 1.879 RESID 46 (F): -3.839 0.337 -0.457 1.035 1.806 0.224 RESID 47 (L): -0.365 0.149 -2.741 -0.680 2.036 -0.061 RESID 48 (R): 0.611 0.299 -0.492 -0.901 1.744 0.321 RESID 49 (L): -6.158 0.064 0.165 -1.101 2.190 -0.334 RESID 50 (T): -1.834 0.168 0.066 -0.851 0.584 0.109 RESID 51 (L): -2.763 -0.007 ----- -0.953 0.820 1.101 RESID 52 (P): ----- 0.194 -2.403 -1.203 -1.409 ----- RESID 53 (G): 1.174 ----- -2.039 0.614 ----- 0.004 RESID 54 (R): -3.654 -0.977 1.858 0.888 -1.597 -0.177 RESID 55 (I): -6.759 0.279 0.307 -0.220 1.804 -0.460 RESID 56 (V): -8.685 0.404 -2.516 -2.205 1.769 0.393 RESID 57 (E): -2.495 -0.473 1.026 0.139 -1.070 -0.259 RESID 58 (N): 0.280 -0.087 0.807 -0.727 -0.606 -0.679 RESID 59 (G): 3.378 ----- 0.344 0.113 ----- 0.919 RESID 60 (S): -1.119 -0.197 -0.256 1.132 0.840 -0.067 RESID 61 (E): 2.897 0.029 0.063 1.079 -0.809 1.062 RESID 62 (Q): 1.615 0.014 1.251 0.264 -0.971 0.023 RESID 63 (G): 1.392 ----- -0.675 0.215 ----- 0.359 RESID 64 (S): -5.685 -0.241 -1.348 -1.203 0.338 -0.237 RESID 65 (Y): -4.447 -0.248 -0.819 -1.060 0.108 0.238 RESID 66 (D): 2.853 -0.113 0.780 -0.351 -1.154 -0.065 RESID 67 (A): -2.813 -0.440 -0.316 -0.595 -0.070 -0.109 RESID 68 (D): -0.726 -0.095 -0.047 0.513 -0.065 -0.245 RESID 69 (K): -2.216 -0.171 0.152 -0.243 0.460 -0.649 RESID 70 (G): 1.319 ----- 0.587 1.328 ----- 0.098 RESID 71 (I): -4.187 0.154 1.352 -1.379 0.929 -1.080 RESID 72 (F): 2.562 0.129 -0.673 0.478 0.765 0.181 RESID 73 (T): -2.191 -0.038 0.169 -0.297 -0.316 -0.000 RESID 74 (I): -2.120 -0.445 -1.871 0.174 -0.294 0.579 RESID 75 (R): -0.589 0.303 -0.392 -0.775 0.055 -0.334 RESID 76 (L): 3.649 -0.129 ----- -0.965 -1.214 1.366 RESID 77 (P): ----- -0.905 -0.006 0.754 -1.528 ----- RESID 78 (K): 3.357 -0.558 0.224 2.689 -1.409 -0.068 RESID 79 (E): 1.845 -0.639 -0.154 1.936 0.123 -0.218 RESID 80 (T): -0.421 -0.214 ----- -1.304 0.137 1.244 RESID 81 (P): ----- 0.101 -0.375 0.206 -0.558 ----- RESID 82 (G): 4.497 ----- 0.505 0.151 ----- 0.628 RESID 83 (Q): 2.357 -0.230 0.041 1.331 -0.471 0.524 RESID 84 (H): 6.169 -0.338 1.064 1.896 -0.918 0.612 RESID 85 (F): 4.703 0.253 -0.752 -0.901 -1.049 0.593 RESID 86 (E): 2.093 -0.186 -0.472 -0.745 -0.850 1.024 RESID 87 (G): 1.952 ----- 2.512 0.033 ----- -0.281 RESID 88 (L): 0.365 -0.210 -1.198 0.162 -1.301 0.536 RESID 89 (N): -3.898 -0.207 0.148 -0.023 -1.113 0.145 RESID 90 (M): 1.087 0.111 0.796 -0.110 -0.682 -0.303 RESID 91 (L): -0.036 -0.288 -0.104 1.733 -0.715 -0.271 RESID 92 (T): 0.298 0.070 0.108 -0.423 0.580 0.068 RESID 93 (A): 0.277 -0.535 0.696 0.969 0.252 0.159 RESID 94 (L): 1.721 -0.295 1.136 0.197 -0.602 0.185 RESID 95 (L): -2.014 -0.310 -1.097 0.364 1.088 -0.213 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 88 Average Difference: 0.154 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 101 Average Difference: 0.090 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 88 Average Difference: 0.303 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 94 Average Difference: -0.014 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 87 Average Difference: -0.166 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 88 Average Difference: -0.073 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 122.308 0.862 RESID 2 (L): HA 4.588 4.588 4.745 -0.157 RESID 2 (L): C 176.260 176.260 176.281 -0.021 RESID 2 (L): CA 53.730 53.730 54.642 -0.913 RESID 2 (L): CB 44.290 44.290 42.470 1.820 RESID 2 (L): H 8.690 8.690 7.891 0.799 RESID 3 (T): N 120.960 120.960 119.101 1.859 RESID 3 (T): HA 5.193 5.193 4.182 1.011 RESID 3 (T): CA 59.990 59.990 61.348 -1.358 RESID 3 (T): CB 69.950 69.950 68.502 1.448 RESID 3 (T): H 8.850 8.850 8.285 0.565 RESID 4 (P): HA 4.718 4.718 4.400 0.318 RESID 4 (P): C 175.870 175.870 176.731 -0.861 RESID 4 (P): CA 62.080 62.080 62.551 -0.471 RESID 4 (P): CB 31.950 31.950 32.326 -0.376 RESID 5 (A): N 122.560 122.560 127.822 -5.262 RESID 5 (A): HA 4.348 4.348 4.402 -0.054 RESID 5 (A): C 176.360 176.360 176.240 0.120 RESID 5 (A): CA 52.280 52.280 50.661 1.619 RESID 5 (A): CB 18.880 18.880 17.571 1.309 RESID 5 (A): H 8.400 8.400 8.638 -0.238 RESID 6 (F): N 115.160 115.160 119.007 -3.847 RESID 6 (F): HA 5.537 5.537 4.521 1.016 RESID 6 (F): C 172.590 172.590 174.506 -1.916 RESID 6 (F): CA 55.430 55.430 56.934 -1.504 RESID 6 (F): CB 42.240 42.240 39.610 2.630 RESID 6 (F): H 7.740 7.740 7.561 0.179 RESID 7 (D): N 118.960 118.960 118.269 0.691 RESID 7 (D): HA 4.813 4.813 4.897 -0.084 RESID 7 (D): C 174.530 174.530 173.884 0.646 RESID 7 (D): CA 53.370 53.370 53.745 -0.375 RESID 7 (D): CB 45.380 45.380 45.188 0.192 RESID 7 (D): H 8.910 8.910 8.880 0.030 RESID 8 (L): N 123.470 123.470 119.757 3.713 RESID 8 (L): HA 5.284 5.284 4.611 0.673 RESID 8 (L): C 175.420 175.420 175.775 -0.355 RESID 8 (L): CA 53.850 53.850 53.871 -0.021 RESID 8 (L): CB 45.620 45.620 45.193 0.427 RESID 8 (L): H 8.750 8.750 8.342 0.408 RESID 9 (S): N 115.920 115.920 117.643 -1.723 RESID 9 (S): HA 4.486 4.486 4.781 -0.295 RESID 9 (S): C 171.680 171.680 172.954 -1.274 RESID 9 (S): CA 57.000 57.000 56.855 0.145 RESID 9 (S): CB 65.590 65.590 65.043 0.547 RESID 9 (S): H 8.860 8.860 8.640 0.220 RESID 10 (Q): N 115.230 115.230 123.795 -8.565 RESID 10 (Q): HA 5.375 5.375 4.376 0.999 RESID 10 (Q): C 172.130 172.130 174.023 -1.893 RESID 10 (Q): CA 54.270 54.270 54.749 -0.479 RESID 10 (Q): CB 32.990 32.990 31.527 1.463 RESID 10 (Q): H 8.800 8.800 8.453 0.347 RESID 11 (D): N 124.270 124.270 122.923 1.347 RESID 11 (D): HA 4.768 4.768 4.928 -0.160 RESID 11 (D): CA 52.530 52.530 51.188 1.342 RESID 11 (D): CB 42.200 42.200 42.802 -0.602 RESID 11 (D): H 8.680 8.680 8.653 0.027 RESID 12 (P): HA 4.050 4.050 4.365 -0.315 RESID 12 (P): C 175.290 175.290 175.732 -0.442 RESID 12 (P): CA 66.920 66.920 64.367 2.553 RESID 12 (P): CB 31.950 31.950 32.174 -0.224 RESID 13 (D): N 110.550 110.550 114.798 -4.248 RESID 13 (D): HA 4.632 4.632 4.597 0.035 RESID 13 (D): C 176.480 176.480 174.299 2.181 RESID 13 (D): CA 54.940 54.940 53.755 1.185 RESID 13 (D): CB 44.410 44.410 42.227 2.183 RESID 13 (D): H 7.990 7.990 8.421 -0.431 RESID 14 (F): N 118.880 118.880 116.234 2.646 RESID 14 (F): HA 5.049 5.049 4.863 0.186 RESID 14 (F): C 174.690 174.690 173.063 1.627 RESID 14 (F): CA 57.600 57.600 57.349 0.251 RESID 14 (F): CB 42.960 42.960 43.051 -0.091 RESID 14 (F): H 8.390 8.390 7.809 0.581 RESID 15 (L): N 123.990 123.990 121.216 2.774 RESID 15 (L): HA 4.613 4.613 4.674 -0.061 RESID 15 (L): C 174.780 174.780 174.613 0.167 RESID 15 (L): CA 53.250 53.250 54.261 -1.012 RESID 15 (L): CB 45.020 45.020 45.041 -0.021 RESID 15 (L): H 9.200 9.200 9.116 0.084 RESID 16 (T): N 122.960 122.960 123.260 -0.300 RESID 16 (T): HA 4.849 4.849 5.001 -0.152 RESID 16 (T): C 172.810 172.810 173.627 -0.817 RESID 16 (T): CA 62.690 62.690 61.380 1.310 RESID 16 (T): CB 69.340 69.340 71.397 -2.057 RESID 16 (T): H 9.000 9.000 8.879 0.121 RESID 17 (I): N 126.630 126.630 122.141 4.489 RESID 17 (I): HA 4.439 4.439 4.181 0.258 RESID 17 (I): C 172.580 172.580 173.293 -0.713 RESID 17 (I): CA 60.030 60.030 59.554 0.476 RESID 17 (I): CB 39.450 39.450 41.598 -2.148 RESID 17 (I): H 8.680 8.680 8.103 0.577 RESID 18 (A): N 130.190 130.190 125.823 4.367 RESID 18 (A): HA 5.215 5.215 5.430 -0.215 RESID 18 (A): C 176.660 176.660 175.599 1.061 RESID 18 (A): CA 49.980 49.980 50.319 -0.339 RESID 18 (A): CB 20.570 20.570 21.990 -1.420 RESID 18 (A): H 8.490 8.490 8.482 0.008 RESID 19 (I): N 124.920 124.920 122.927 1.993 RESID 19 (I): HA 4.307 4.307 4.560 -0.253 RESID 19 (I): C 174.710 174.710 174.552 0.158 RESID 19 (I): CA 60.990 60.990 59.974 1.016 RESID 19 (I): CB 40.900 40.900 41.150 -0.250 RESID 19 (I): H 9.590 9.590 8.372 1.218 RESID 20 (R): N 128.960 128.960 128.343 0.617 RESID 20 (R): HA 4.642 4.642 4.926 -0.284 RESID 20 (R): C 174.890 174.890 174.735 0.155 RESID 20 (R): CA 56.030 56.030 53.780 2.250 RESID 20 (R): CB 29.530 29.530 29.893 -0.363 RESID 20 (R): H 8.600 8.600 8.767 -0.167 RESID 21 (V): N 120.400 120.400 118.507 1.893 RESID 21 (V): HA 4.010 4.010 4.636 -0.626 RESID 21 (V): C 174.950 174.950 175.459 -0.509 RESID 21 (V): CA 59.420 59.420 61.565 -2.145 RESID 21 (V): CB 33.280 33.280 35.254 -1.974 RESID 21 (V): H 8.020 8.020 8.305 -0.285 RESID 22 (S): N 118.050 118.050 120.370 -2.320 RESID 22 (S): HA 4.540 4.540 4.650 -0.110 RESID 22 (S): C 174.110 174.110 175.330 -1.220 RESID 22 (S): CA 59.540 59.540 59.352 0.188 RESID 22 (S): CB 63.600 63.600 63.963 -0.363 RESID 22 (S): H 7.770 7.770 8.754 -0.984 RESID 23 (Y): N 120.870 120.870 120.178 0.692 RESID 23 (Y): HA 4.493 4.493 4.454 0.039 RESID 23 (Y): C 175.310 175.310 174.744 0.566 RESID 23 (Y): CA 58.210 58.210 58.500 -0.290 RESID 23 (Y): CB 37.880 37.880 38.013 -0.133 RESID 23 (Y): H 8.300 8.300 8.379 -0.079 RESID 24 (A): N 122.670 122.670 122.267 0.403 RESID 24 (A): HA 4.303 4.303 4.049 0.254 RESID 24 (A): C 177.160 177.160 177.811 -0.651 RESID 24 (A): CA 52.520 52.520 53.206 -0.686 RESID 24 (A): CB 19.730 19.730 18.492 1.238 RESID 24 (A): H 7.910 7.910 7.939 -0.029 RESID 25 (R): N 119.060 119.060 122.629 -3.569 RESID 25 (R): HA 4.346 4.346 4.127 0.219 RESID 25 (R): C 175.830 175.830 176.795 -0.965 RESID 25 (R): CA 55.550 55.550 57.608 -2.058 RESID 25 (R): CB 30.500 30.500 30.653 -0.153 RESID 25 (R): H 8.220 8.220 8.166 0.054 RESID 26 (V): N 118.660 118.660 116.727 1.933 RESID 26 (V): HA 3.454 3.454 3.962 -0.508 RESID 26 (V): C 175.700 175.700 176.142 -0.442 RESID 26 (V): CA 61.960 61.960 63.121 -1.161 RESID 26 (V): CB 32.800 32.800 32.438 0.362 RESID 26 (V): H 7.650 7.650 7.671 -0.021 RESID 27 (S): N 116.090 116.090 119.542 -3.452 RESID 27 (S): HA 4.183 4.183 4.269 -0.086 RESID 27 (S): C 173.750 173.750 174.808 -1.058 RESID 27 (S): CA 58.570 58.570 60.166 -1.596 RESID 27 (S): CB 63.530 63.530 63.455 0.075 RESID 27 (S): H 8.180 8.180 8.744 -0.564 RESID 28 (E): N 120.070 120.070 119.231 0.839 RESID 28 (E): HA 4.203 4.203 4.052 0.151 RESID 28 (E): C 174.790 174.790 175.325 -0.535 RESID 28 (E): CA 55.550 55.550 55.101 0.449 RESID 28 (E): CB 30.620 30.620 31.109 -0.489 RESID 28 (E): H 7.400 7.400 7.877 -0.477 RESID 29 (F): N 120.340 120.340 120.671 -0.331 RESID 29 (F): HA 4.487 4.487 4.600 -0.113 RESID 29 (F): C 174.580 174.580 175.621 -1.041 RESID 29 (F): CA 55.790 55.790 54.377 1.413 RESID 29 (F): CB 39.690 39.690 40.164 -0.474 RESID 29 (F): H 7.820 7.820 7.818 0.002 RESID 30 (D): N 123.670 123.670 122.023 1.647 RESID 30 (D): HA 4.817 4.817 4.766 0.051 RESID 30 (D): C 174.040 174.040 174.416 -0.376 RESID 30 (D): CA 53.850 53.850 53.337 0.513 RESID 30 (D): CB 43.450 43.450 42.051 1.399 RESID 30 (D): H 8.420 8.420 8.329 0.091 RESID 31 (V): N 123.010 123.010 122.094 0.916 RESID 31 (V): HA 4.768 4.768 4.606 0.162 RESID 31 (V): C 173.980 173.980 174.813 -0.833 RESID 31 (V): CA 60.510 60.510 60.981 -0.471 RESID 31 (V): CB 34.730 34.730 32.307 2.423 RESID 31 (V): H 8.270 8.270 8.385 -0.115 RESID 32 (Y): N 127.340 127.340 127.151 0.189 RESID 32 (Y): HA 4.624 4.624 4.870 -0.246 RESID 32 (Y): C 172.990 172.990 174.159 -1.169 RESID 32 (Y): CA 56.520 56.520 56.595 -0.075 RESID 32 (Y): CB 41.870 41.870 41.417 0.453 RESID 32 (Y): H 8.920 8.920 8.592 0.328 RESID 33 (F): N 121.160 121.160 121.050 0.110 RESID 33 (F): HA 5.106 5.106 6.015 -0.909 RESID 33 (F): C 173.100 173.100 174.769 -1.669 RESID 33 (F): CA 55.310 55.310 55.258 0.052 RESID 33 (F): CB 40.420 40.420 41.926 -1.506 RESID 33 (F): H 7.510 7.510 8.609 -1.099 RESID 34 (E): N 120.460 120.460 121.843 -1.383 RESID 34 (E): HA 4.099 4.099 4.837 -0.738 RESID 34 (E): C 175.700 175.700 177.284 -1.584 RESID 34 (E): CA 56.640 56.640 54.798 1.842 RESID 34 (E): CB 31.340 31.340 31.369 -0.028 RESID 34 (E): H 8.190 8.190 8.780 -0.590 RESID 35 (G): N 117.400 117.400 115.553 1.847 RESID 35 (G): C 173.120 173.120 174.756 -1.636 RESID 35 (G): CA 47.680 47.680 46.201 1.479 RESID 35 (G): H 9.240 9.240 8.802 0.438 RESID 36 (S): N 122.510 122.510 109.756 12.754 RESID 36 (S): HA 4.795 4.795 4.033 0.762 RESID 36 (S): C 172.680 172.680 173.292 -0.612 RESID 36 (S): CA 57.360 57.360 59.207 -1.847 RESID 36 (S): CB 64.500 64.500 62.450 2.050 RESID 36 (S): H 8.930 8.930 8.562 0.368 RESID 37 (D): N 123.120 123.120 121.046 2.074 RESID 37 (D): HA 5.192 5.192 5.045 0.147 RESID 37 (D): C 174.170 174.170 174.513 -0.343 RESID 37 (D): CA 54.340 54.340 53.092 1.248 RESID 37 (D): CB 43.810 43.810 42.226 1.584 RESID 37 (D): H 8.600 8.600 7.586 1.014 RESID 38 (F): N 122.850 122.850 129.094 -6.244 RESID 38 (F): HA 5.053 5.053 5.378 -0.325 RESID 38 (F): C 172.810 172.810 173.412 -0.602 RESID 38 (F): CA 57.000 57.000 56.474 0.526 RESID 38 (F): CB 43.080 43.080 41.676 1.404 RESID 38 (F): H 8.340 8.340 8.928 -0.588 RESID 39 (K): N 126.630 126.630 129.318 -2.688 RESID 39 (K): HA 4.816 4.816 4.720 0.096 RESID 39 (K): C 172.540 172.540 174.569 -2.029 RESID 39 (K): CA 54.890 54.890 53.978 0.912 RESID 39 (K): CB 36.790 36.790 33.230 3.560 RESID 39 (K): H 8.690 8.690 9.117 -0.427 RESID 40 (F): N 123.910 123.910 127.347 -3.437 RESID 40 (F): HA 4.923 4.923 5.242 -0.319 RESID 40 (F): C 171.900 171.900 173.149 -1.249 RESID 40 (F): CA 55.910 55.910 55.242 0.667 RESID 40 (F): CB 43.450 43.450 41.677 1.773 RESID 40 (F): H 8.750 8.750 8.841 -0.091 RESID 41 (Y): N 126.490 126.490 128.522 -2.032 RESID 41 (Y): HA 4.958 4.958 4.782 0.176 RESID 41 (Y): C 173.070 173.070 174.017 -0.947 RESID 41 (Y): CA 55.670 55.670 56.217 -0.547 RESID 41 (Y): CB 41.510 41.510 39.208 2.302 RESID 41 (Y): H 8.450 8.450 8.701 -0.251 RESID 42 (A): N 129.720 129.720 125.901 3.819 RESID 42 (A): HA 4.024 4.024 4.824 -0.800 RESID 42 (A): C 174.350 174.350 175.601 -1.251 RESID 42 (A): CA 51.190 51.190 50.727 0.463 RESID 42 (A): CB 20.330 20.330 21.148 -0.817 RESID 42 (A): H 7.970 7.970 8.403 -0.433 RESID 43 (K): N 124.250 124.250 121.933 2.317 RESID 43 (K): HA 3.634 3.634 3.905 -0.271 RESID 43 (K): CA 56.260 56.260 57.284 -1.024 RESID 43 (K): CB 32.860 32.860 29.453 3.406 RESID 43 (K): H 7.850 7.850 8.419 -0.569 RESID 44 (P): HA 4.487 4.487 4.198 0.289 RESID 44 (P): C 173.980 173.980 176.116 -2.136 RESID 44 (P): CA 64.380 64.380 64.369 0.011 RESID 44 (P): CB 34.010 34.010 31.592 2.418 RESID 45 (Y): N 126.840 126.840 117.616 9.224 RESID 45 (Y): HA 5.274 5.274 3.928 1.346 RESID 45 (Y): C 175.290 175.290 174.271 1.019 RESID 45 (Y): CA 58.330 58.330 56.099 2.231 RESID 45 (Y): CB 40.300 40.300 37.764 2.536 RESID 45 (Y): H 9.360 9.360 7.315 2.045 RESID 46 (F): N 121.470 121.470 120.755 0.715 RESID 46 (F): HA 5.422 5.422 5.333 0.089 RESID 46 (F): C 173.180 173.180 174.929 -1.749 RESID 46 (F): CA 56.520 56.520 55.790 0.730 RESID 46 (F): CB 43.930 43.930 41.176 2.754 RESID 46 (F): H 8.870 8.870 7.962 0.908 RESID 47 (L): N 129.700 129.700 126.249 3.451 RESID 47 (L): HA 4.565 4.565 4.702 -0.137 RESID 47 (L): C 171.770 171.770 175.056 -3.286 RESID 47 (L): CA 53.130 53.130 53.977 -0.847 RESID 47 (L): CB 47.560 47.560 44.767 2.792 RESID 47 (L): H 8.850 8.850 9.110 -0.260 RESID 48 (R): N 127.760 127.760 127.561 0.199 RESID 48 (R): HA 5.283 5.283 4.979 0.304 RESID 48 (R): C 174.090 174.090 174.885 -0.795 RESID 48 (R): CA 54.100 54.100 54.993 -0.893 RESID 48 (R): CB 33.160 33.160 31.105 2.055 RESID 48 (R): H 8.620 8.620 8.648 -0.028 RESID 49 (L): N 122.890 122.890 129.617 -6.727 RESID 49 (L): HA 4.855 4.855 4.798 0.057 RESID 49 (L): C 175.880 175.880 175.483 0.397 RESID 49 (L): CA 52.880 52.880 53.944 -1.064 RESID 49 (L): CB 47.800 47.800 44.981 2.819 RESID 49 (L): H 8.970 8.970 9.061 -0.091 RESID 50 (T): N 118.610 118.610 119.741 -1.131 RESID 50 (T): HA 4.862 4.862 4.861 0.001 RESID 50 (T): C 174.610 174.610 174.530 0.080 RESID 50 (T): CA 61.110 61.110 61.402 -0.292 RESID 50 (T): CB 69.220 69.220 68.872 0.348 RESID 50 (T): H 8.670 8.670 8.440 0.230 RESID 51 (L): N 126.300 126.300 128.452 -2.152 RESID 51 (L): HA 4.302 4.302 4.531 -0.229 RESID 51 (L): CA 52.650 52.650 52.534 0.116 RESID 51 (L): CB 41.950 41.950 41.237 0.713 RESID 51 (L): H 9.540 9.540 8.167 1.373 RESID 52 (P): HA 4.401 4.401 4.209 0.192 RESID 52 (P): C 174.240 174.240 176.022 -1.782 RESID 52 (P): CA 62.690 62.690 63.495 -0.805 RESID 52 (P): CB 30.620 30.620 32.071 -1.451 RESID 53 (G): N 105.990 105.990 104.515 1.475 RESID 53 (G): C 170.520 170.520 172.938 -2.418 RESID 53 (G): CA 43.450 43.450 43.599 -0.149 RESID 53 (G): H 6.550 6.550 6.519 0.031 RESID 54 (R): N 115.660 115.660 122.202 -6.542 RESID 54 (R): HA 4.347 4.347 4.430 -0.083 RESID 54 (R): C 176.940 176.940 174.845 2.095 RESID 54 (R): CA 55.890 55.890 56.199 -0.309 RESID 54 (R): CB 32.310 32.310 31.178 1.132 RESID 54 (R): H 8.210 8.210 8.166 0.044 RESID 55 (I): N 118.910 118.910 120.471 -1.561 RESID 55 (I): HA 5.003 5.003 4.503 0.500 RESID 55 (I): C 175.310 175.310 175.640 -0.330 RESID 55 (I): CA 58.500 58.500 59.062 -0.562 RESID 55 (I): CB 40.950 40.950 39.202 1.748 RESID 55 (I): H 8.640 8.640 8.475 0.165 RESID 56 (V): N 118.140 118.140 126.696 -8.556 RESID 56 (V): HA 4.438 4.438 3.994 0.444 RESID 56 (V): C 172.920 172.920 175.473 -2.553 RESID 56 (V): CA 60.510 60.510 62.498 -1.988 RESID 56 (V): CB 34.850 34.850 33.033 1.817 RESID 56 (V): H 8.330 8.330 7.952 0.378 RESID 57 (E): N 123.300 123.300 127.678 -4.378 RESID 57 (E): HA 4.358 4.358 4.894 -0.536 RESID 57 (E): C 176.350 176.350 175.629 0.721 RESID 57 (E): CA 55.890 55.890 56.171 -0.281 RESID 57 (E): CB 29.880 29.880 30.448 -0.568 RESID 57 (E): H 8.380 8.380 8.642 -0.262 RESID 58 (N): N 121.570 121.570 123.414 -1.844 RESID 58 (N): HA 4.764 4.764 4.841 -0.077 RESID 58 (N): C 176.120 176.120 175.647 0.473 RESID 58 (N): CA 52.760 52.760 53.717 -0.957 RESID 58 (N): CB 38.970 38.970 39.633 -0.663 RESID 58 (N): H 8.360 8.360 9.194 -0.834 RESID 59 (G): N 112.050 112.050 108.826 3.224 RESID 59 (G): C 174.840 174.840 174.906 -0.066 RESID 59 (G): CA 45.380 45.380 45.034 0.346 RESID 59 (G): H 9.350 9.350 8.673 0.677 RESID 60 (S): N 115.430 115.430 116.950 -1.520 RESID 60 (S): HA 4.536 4.536 4.305 0.231 RESID 60 (S): C 174.140 174.140 175.230 -1.090 RESID 60 (S): CA 58.810 58.810 60.004 -1.194 RESID 60 (S): CB 64.140 64.140 63.490 0.650 RESID 60 (S): H 8.350 8.350 8.379 -0.029 RESID 61 (E): N 122.950 122.950 118.892 4.058 RESID 61 (E): HA 4.525 4.525 4.000 0.525 RESID 61 (E): C 175.550 175.550 175.911 -0.361 RESID 61 (E): CA 56.520 56.520 57.727 -1.207 RESID 61 (E): CB 29.530 29.530 29.263 0.267 RESID 61 (E): H 8.910 8.910 8.140 0.770 RESID 62 (Q): N 120.280 120.280 118.458 1.822 RESID 62 (Q): HA 4.601 4.601 4.510 0.091 RESID 62 (Q): C 175.700 175.700 174.057 1.643 RESID 62 (Q): CA 55.430 55.430 55.413 0.017 RESID 62 (Q): CB 31.340 31.340 33.270 -1.930 RESID 62 (Q): H 8.310 8.310 8.154 0.156 RESID 63 (G): N 111.400 111.400 108.826 2.574 RESID 63 (G): C 172.550 172.550 172.883 -0.333 RESID 63 (G): CA 44.690 44.690 44.953 -0.263 RESID 63 (G): H 8.880 8.880 8.442 0.438 RESID 64 (S): N 115.080 115.080 118.594 -3.514 RESID 64 (S): HA 4.629 4.629 4.776 -0.147 RESID 64 (S): C 171.770 171.770 173.321 -1.551 RESID 64 (S): CA 57.120 57.120 57.758 -0.638 RESID 64 (S): CB 65.230 65.230 65.006 0.224 RESID 64 (S): H 8.280 8.280 8.712 -0.432 RESID 65 (Y): N 124.640 124.640 126.582 -1.942 RESID 65 (Y): HA 5.198 5.198 4.769 0.429 RESID 65 (Y): C 173.640 173.640 175.408 -1.768 RESID 65 (Y): CA 55.670 55.670 57.996 -2.326 RESID 65 (Y): CB 40.900 40.900 38.736 2.164 RESID 65 (Y): H 8.980 8.980 8.787 0.193 RESID 66 (D): N 128.570 128.570 126.087 2.483 RESID 66 (D): HA 4.532 4.532 5.016 -0.484 RESID 66 (D): C 175.340 175.340 175.414 -0.074 RESID 66 (D): CA 51.800 51.800 53.696 -1.896 RESID 66 (D): CB 41.510 41.510 43.171 -1.661 RESID 66 (D): H 8.000 8.000 8.350 -0.350 RESID 67 (A): N 127.520 127.520 127.830 -0.310 RESID 67 (A): HA 3.597 3.597 4.279 -0.682 RESID 67 (A): C 178.770 178.770 178.067 0.703 RESID 67 (A): CA 53.850 53.850 54.051 -0.201 RESID 67 (A): CB 18.640 18.640 19.298 -0.658 RESID 67 (A): H 8.460 8.460 8.756 -0.296 RESID 68 (D): N 117.850 117.850 118.220 -0.370 RESID 68 (D): HA 4.340 4.340 4.432 -0.092 RESID 68 (D): C 177.780 177.780 177.831 -0.051 RESID 68 (D): CA 56.760 56.760 56.356 0.404 RESID 68 (D): CB 40.900 40.900 40.596 0.304 RESID 68 (D): H 7.980 7.980 8.472 -0.492 RESID 69 (K): N 115.790 115.790 117.986 -2.196 RESID 69 (K): HA 4.119 4.119 4.376 -0.257 RESID 69 (K): C 177.130 177.130 176.870 0.260 RESID 69 (K): CA 56.150 56.150 56.311 -0.161 RESID 69 (K): CB 34.010 34.010 33.458 0.552 RESID 69 (K): H 7.390 7.390 8.121 -0.731 RESID 70 (G): N 110.040 110.040 108.877 1.163 RESID 70 (G): C 174.040 174.040 173.560 0.480 RESID 70 (G): CA 46.830 46.830 45.605 1.225 RESID 70 (G): H 8.030 8.030 7.717 0.313 RESID 71 (I): N 115.810 115.810 120.110 -4.300 RESID 71 (I): HA 4.861 4.861 4.705 0.156 RESID 71 (I): C 175.520 175.520 173.838 1.682 RESID 71 (I): CA 59.420 59.420 60.951 -1.531 RESID 71 (I): CB 42.240 42.240 42.010 0.230 RESID 71 (I): H 6.990 6.990 8.343 -1.353 RESID 72 (F): N 132.630 132.630 129.617 3.013 RESID 72 (F): HA 5.377 5.377 5.391 -0.014 RESID 72 (F): C 173.310 173.310 173.953 -0.643 RESID 72 (F): CA 56.150 56.150 54.019 2.131 RESID 72 (F): CB 41.630 41.630 41.092 0.538 RESID 72 (F): H 9.720 9.720 9.452 0.268 RESID 73 (T): N 124.190 124.190 124.708 -0.518 RESID 73 (T): HA 5.047 5.047 5.030 0.017 RESID 73 (T): C 172.660 172.660 173.033 -0.373 RESID 73 (T): CA 61.480 61.480 60.481 0.999 RESID 73 (T): CB 69.950 69.950 69.701 0.249 RESID 73 (T): H 8.610 8.610 8.668 -0.058 RESID 74 (I): N 125.780 125.780 126.545 -0.765 RESID 74 (I): HA 4.557 4.557 4.752 -0.195 RESID 74 (I): C 171.480 171.480 173.518 -2.038 RESID 74 (I): CA 59.060 59.060 59.249 -0.189 RESID 74 (I): CB 41.510 41.510 41.675 -0.165 RESID 74 (I): H 8.850 8.850 8.070 0.780 RESID 75 (R): N 127.330 127.330 127.776 -0.446 RESID 75 (R): HA 4.859 4.859 4.409 0.450 RESID 75 (R): C 174.790 174.790 174.846 -0.056 RESID 75 (R): CA 54.460 54.460 55.171 -0.711 RESID 75 (R): CB 31.460 31.460 31.438 0.022 RESID 75 (R): H 8.320 8.320 8.200 0.120 RESID 76 (L): N 125.120 125.120 121.628 3.492 RESID 76 (L): HA 4.819 4.819 4.815 0.004 RESID 76 (L): CA 50.530 50.530 51.507 -0.977 RESID 76 (L): CB 43.070 43.070 44.489 -1.419 RESID 76 (L): H 9.300 9.300 8.153 1.147 RESID 77 (P): HA 4.114 4.114 4.632 -0.518 RESID 77 (P): C 176.430 176.430 176.542 -0.112 RESID 77 (P): CA 62.080 62.080 61.799 0.281 RESID 77 (P): CB 31.220 31.220 32.269 -1.049 RESID 78 (K): N 122.800 122.800 120.718 2.082 RESID 78 (K): HA 4.062 4.062 4.432 -0.370 RESID 78 (K): C 176.590 176.590 176.397 0.193 RESID 78 (K): CA 57.730 57.730 55.129 2.601 RESID 78 (K): CB 32.800 32.800 33.192 -0.392 RESID 78 (K): H 7.790 7.790 7.762 0.028 RESID 79 (E): N 124.540 124.540 122.216 2.324 RESID 79 (E): HA 3.689 3.689 4.277 -0.588 RESID 79 (E): C 176.300 176.300 176.251 0.049 RESID 79 (E): CA 59.420 59.420 57.687 1.733 RESID 79 (E): CB 30.500 30.500 30.436 0.065 RESID 79 (E): H 8.520 8.520 8.890 -0.370 RESID 80 (T): N 115.960 115.960 117.925 -1.965 RESID 80 (T): HA 4.485 4.485 4.818 -0.333 RESID 80 (T): CA 59.120 59.120 59.630 -0.510 RESID 80 (T): CB 69.330 69.330 68.849 0.481 RESID 80 (T): H 9.070 9.070 7.948 1.122 RESID 81 (P): HA 4.070 4.070 3.924 0.146 RESID 81 (P): C 177.860 177.860 178.117 -0.257 RESID 81 (P): CA 63.900 63.900 64.015 -0.115 RESID 81 (P): CB 31.460 31.460 31.816 -0.356 RESID 82 (G): N 113.580 113.580 111.249 2.331 RESID 82 (G): C 174.870 174.870 174.091 0.779 RESID 82 (G): CA 45.140 45.140 44.768 0.372 RESID 82 (G): H 9.150 9.150 8.311 0.839 RESID 83 (Q): N 122.820 122.820 120.760 2.060 RESID 83 (Q): HA 4.159 4.159 4.342 -0.183 RESID 83 (Q): C 175.180 175.180 174.715 0.465 RESID 83 (Q): CA 56.390 56.390 55.614 0.776 RESID 83 (Q): CB 29.410 29.410 30.234 -0.824 RESID 83 (Q): H 7.960 7.960 7.507 0.453 RESID 84 (H): N 131.340 131.340 125.508 5.832 RESID 84 (H): HA 4.299 4.299 4.638 -0.339 RESID 84 (H): C 175.300 175.300 173.940 1.360 RESID 84 (H): CA 56.640 56.640 54.279 2.361 RESID 84 (H): CB 30.980 30.980 32.386 -1.406 RESID 84 (H): H 9.220 9.220 8.630 0.590 RESID 85 (F): N 130.320 130.320 125.726 4.594 RESID 85 (F): HA 4.722 4.722 4.624 0.098 RESID 85 (F): C 174.890 174.890 175.573 -0.683 RESID 85 (F): CA 54.580 54.580 54.451 0.129 RESID 85 (F): CB 36.430 36.430 37.703 -1.273 RESID 85 (F): H 9.130 9.130 8.347 0.783 RESID 86 (E): N 126.010 126.010 124.577 1.433 RESID 86 (E): HA 4.199 4.199 4.532 -0.333 RESID 86 (E): C 177.000 177.000 177.831 -0.831 RESID 86 (E): CA 55.910 55.910 57.494 -1.584 RESID 86 (E): CB 30.620 30.620 30.405 0.215 RESID 86 (E): H 8.900 8.900 8.123 0.777 RESID 87 (G): N 108.540 108.540 112.341 -3.801 RESID 87 (G): C 177.370 177.370 175.759 1.611 RESID 87 (G): CA 46.590 46.590 46.066 0.524 RESID 87 (G): H 8.610 8.610 9.006 -0.396 RESID 88 (L): N 119.830 119.830 119.386 0.444 RESID 88 (L): HA 3.775 3.775 3.995 -0.220 RESID 88 (L): C 177.500 177.500 178.478 -0.978 RESID 88 (L): CA 57.850 57.850 56.993 0.857 RESID 88 (L): CB 40.780 40.780 41.446 -0.666 RESID 88 (L): H 8.370 8.370 7.782 0.588 RESID 89 (N): N 112.390 112.390 115.968 -3.578 RESID 89 (N): HA 4.524 4.524 4.669 -0.145 RESID 89 (N): C 175.440 175.440 175.986 -0.546 RESID 89 (N): CA 54.340 54.340 54.223 0.117 RESID 89 (N): CB 37.030 37.030 38.423 -1.393 RESID 89 (N): H 8.470 8.470 8.300 0.170 RESID 90 (M): N 117.460 117.460 115.088 2.372 RESID 90 (M): HA 4.626 4.626 4.600 0.026 RESID 90 (M): C 176.040 176.040 175.883 0.157 RESID 90 (M): CA 54.340 54.340 56.046 -1.706 RESID 90 (M): CB 32.550 32.550 34.106 -1.556 RESID 90 (M): H 7.460 7.460 7.939 -0.479 RESID 91 (L): N 121.330 121.330 121.746 -0.416 RESID 91 (L): HA 4.277 4.277 4.177 0.100 RESID 91 (L): C 176.870 176.870 176.905 -0.035 RESID 91 (L): CA 56.390 56.390 56.124 0.266 RESID 91 (L): CB 42.480 42.480 42.082 0.398 RESID 91 (L): H 7.280 7.280 7.694 -0.414 RESID 92 (T): N 113.970 113.970 115.606 -1.636 RESID 92 (T): HA 4.582 4.582 4.432 0.150 RESID 92 (T): C 173.180 173.180 173.264 -0.084 RESID 92 (T): CA 60.390 60.390 61.401 -1.011 RESID 92 (T): CB 71.160 71.160 70.919 0.241 RESID 92 (T): H 8.110 8.110 7.963 0.147 RESID 93 (A): N 124.650 124.650 127.094 -2.444 RESID 93 (A): HA 4.245 4.245 4.672 -0.427 RESID 93 (A): C 177.650 177.650 176.931 0.719 RESID 93 (A): CA 52.640 52.640 52.071 0.569 RESID 93 (A): CB 19.670 19.670 18.756 0.914 RESID 93 (A): H 8.430 8.430 8.459 -0.029 RESID 94 (L): N 123.150 123.150 122.668 0.482 RESID 94 (L): HA 4.450 4.450 4.796 -0.346 RESID 94 (L): C 177.420 177.420 176.034 1.386 RESID 94 (L): CA 54.940 54.940 54.394 0.546 RESID 94 (L): CB 42.480 42.480 42.656 -0.176 RESID 94 (L): H 8.450 8.450 8.367 0.083 RESID 95 (L): N 124.390 124.390 126.296 -1.906 RESID 95 (L): HA 4.409 4.409 4.584 -0.175 RESID 95 (L): C 175.990 175.990 177.597 -1.607 RESID 95 (L): CA 55.060 55.060 54.245 0.815 RESID 95 (L): CB 42.360 42.360 40.861 1.499 RESID 95 (L): H 8.380 8.380 8.631 -0.251 N HA C CA CB H RESID 3 (T): 1.859 1.011 ----- -1.358 1.448 0.565 RESID 4 (P): ----- 0.318 -0.861 -0.471 -0.376 ----- RESID 5 (A): -5.262 -0.054 0.120 1.619 1.309 -0.238 RESID 6 (F): -3.847 1.016 -1.916 -1.504 2.630 0.179 RESID 7 (D): 0.691 -0.084 0.646 -0.375 0.192 0.030 RESID 8 (L): 3.713 0.673 -0.355 -0.021 0.427 0.408 RESID 9 (S): -1.723 -0.295 -1.274 0.145 0.547 0.220 RESID 10 (Q): -8.565 0.999 -1.893 -0.479 1.463 0.347 RESID 11 (D): 1.347 -0.160 ----- 1.342 -0.602 0.027 RESID 12 (P): ----- -0.315 -0.442 2.553 -0.224 ----- RESID 13 (D): -4.248 0.035 2.181 1.185 2.183 -0.431 RESID 14 (F): 2.646 0.186 1.627 0.251 -0.091 0.581 RESID 15 (L): 2.774 -0.061 0.167 -1.012 -0.021 0.084 RESID 16 (T): -0.300 -0.152 -0.817 1.310 -2.057 0.121 RESID 17 (I): 4.489 0.258 -0.713 0.476 -2.148 0.577 RESID 18 (A): 4.367 -0.215 1.061 -0.339 -1.420 0.008 RESID 19 (I): 1.993 -0.253 0.158 1.016 -0.250 1.218 RESID 20 (R): 0.617 -0.284 0.155 2.250 -0.363 -0.167 RESID 21 (V): 1.893 -0.626 -0.509 -2.145 -1.974 -0.285 RESID 22 (S): -2.320 -0.110 -1.220 0.188 -0.363 -0.984 RESID 23 (Y): 0.692 0.039 0.566 -0.290 -0.133 -0.079 RESID 24 (A): 0.403 0.254 -0.651 -0.686 1.238 -0.029 RESID 25 (R): -3.569 0.219 -0.965 -2.058 -0.153 0.054 RESID 26 (V): 1.933 -0.508 -0.442 -1.161 0.362 -0.021 RESID 27 (S): -3.452 -0.086 -1.058 -1.596 0.075 -0.564 RESID 28 (E): 0.839 0.151 -0.535 0.449 -0.489 -0.477 RESID 29 (F): -0.331 -0.113 -1.041 1.413 -0.474 0.002 RESID 30 (D): 1.647 0.051 -0.376 0.513 1.399 0.091 RESID 31 (V): 0.916 0.162 -0.833 -0.471 2.423 -0.115 RESID 32 (Y): 0.189 -0.246 -1.169 -0.075 0.453 0.328 RESID 33 (F): 0.110 -0.909 -1.669 0.052 -1.506 -1.099 RESID 34 (E): -1.383 -0.738 -1.584 1.842 -0.028 -0.590 RESID 35 (G): 1.847 ----- -1.636 1.479 ----- 0.438 RESID 36 (S): 12.754 0.762 -0.612 -1.847 2.050 0.368 RESID 37 (D): 2.074 0.147 -0.343 1.248 1.584 1.014 RESID 38 (F): -6.244 -0.325 -0.602 0.526 1.404 -0.588 RESID 39 (K): -2.688 0.096 -2.029 0.912 3.560 -0.427 RESID 40 (F): -3.437 -0.319 -1.249 0.667 1.773 -0.091 RESID 41 (Y): -2.032 0.176 -0.947 -0.547 2.302 -0.251 RESID 42 (A): 3.819 -0.800 -1.251 0.463 -0.817 -0.433 RESID 43 (K): 2.317 -0.271 ----- -1.024 3.406 -0.569 RESID 44 (P): ----- 0.289 -2.136 0.011 2.418 ----- RESID 45 (Y): 9.224 1.346 1.019 2.231 2.536 2.045 RESID 46 (F): 0.715 0.089 -1.749 0.730 2.754 0.908 RESID 47 (L): 3.451 -0.137 -3.286 -0.847 2.792 -0.260 RESID 48 (R): 0.199 0.304 -0.795 -0.893 2.055 -0.028 RESID 49 (L): -6.727 0.057 0.397 -1.064 2.819 -0.091 RESID 50 (T): -1.131 0.001 0.080 -0.292 0.348 0.230 RESID 51 (L): -2.152 -0.229 ----- 0.116 0.713 1.373 RESID 52 (P): ----- 0.192 -1.782 -0.805 -1.451 ----- RESID 53 (G): 1.475 ----- -2.418 -0.149 ----- 0.031 RESID 54 (R): -6.542 -0.083 2.095 -0.309 1.132 0.044 RESID 55 (I): -1.561 0.500 -0.330 -0.562 1.748 0.165 RESID 56 (V): -8.556 0.444 -2.553 -1.988 1.817 0.378 RESID 57 (E): -4.378 -0.536 0.721 -0.281 -0.568 -0.262 RESID 58 (N): -1.844 -0.077 0.473 -0.957 -0.663 -0.834 RESID 59 (G): 3.224 ----- -0.066 0.346 ----- 0.677 RESID 60 (S): -1.520 0.231 -1.090 -1.194 0.650 -0.029 RESID 61 (E): 4.058 0.525 -0.361 -1.207 0.267 0.770 RESID 62 (Q): 1.822 0.091 1.643 0.017 -1.930 0.156 RESID 63 (G): 2.574 ----- -0.333 -0.263 ----- 0.438 RESID 64 (S): -3.514 -0.147 -1.551 -0.638 0.224 -0.432 RESID 65 (Y): -1.942 0.429 -1.768 -2.326 2.164 0.193 RESID 66 (D): 2.483 -0.484 -0.074 -1.896 -1.661 -0.350 RESID 67 (A): -0.310 -0.682 0.703 -0.201 -0.658 -0.296 RESID 68 (D): -0.370 -0.092 -0.051 0.404 0.304 -0.492 RESID 69 (K): -2.196 -0.257 0.260 -0.161 0.552 -0.731 RESID 70 (G): 1.163 ----- 0.480 1.225 ----- 0.313 RESID 71 (I): -4.300 0.156 1.682 -1.531 0.230 -1.353 RESID 72 (F): 3.013 -0.014 -0.643 2.131 0.538 0.268 RESID 73 (T): -0.518 0.017 -0.373 0.999 0.249 -0.058 RESID 74 (I): -0.765 -0.195 -2.038 -0.189 -0.165 0.780 RESID 75 (R): -0.446 0.450 -0.056 -0.711 0.022 0.120 RESID 76 (L): 3.492 0.004 ----- -0.977 -1.419 1.147 RESID 77 (P): ----- -0.518 -0.112 0.281 -1.049 ----- RESID 78 (K): 2.082 -0.370 0.193 2.601 -0.392 0.028 RESID 79 (E): 2.324 -0.588 0.049 1.733 0.065 -0.370 RESID 80 (T): -1.965 -0.333 ----- -0.510 0.481 1.122 RESID 81 (P): ----- 0.146 -0.257 -0.115 -0.356 ----- RESID 82 (G): 2.331 ----- 0.779 0.372 ----- 0.839 RESID 83 (Q): 2.060 -0.183 0.465 0.776 -0.824 0.453 RESID 84 (H): 5.832 -0.339 1.360 2.361 -1.406 0.590 RESID 85 (F): 4.594 0.098 -0.683 0.129 -1.273 0.783 RESID 86 (E): 1.433 -0.333 -0.831 -1.584 0.215 0.777 RESID 87 (G): -3.801 ----- 1.611 0.524 ----- -0.396 RESID 88 (L): 0.444 -0.220 -0.978 0.857 -0.666 0.588 RESID 89 (N): -3.578 -0.145 -0.546 0.117 -1.393 0.170 RESID 90 (M): 2.372 0.026 0.157 -1.706 -1.556 -0.479 RESID 91 (L): -0.416 0.100 -0.035 0.266 0.398 -0.414 RESID 92 (T): -1.636 0.150 -0.084 -1.011 0.241 0.147 RESID 93 (A): -2.444 -0.427 0.719 0.569 0.914 -0.029 RESID 94 (L): 0.482 -0.346 1.386 0.546 -0.176 0.083 RESID 95 (L): -1.906 -0.175 -1.607 0.815 1.499 -0.251 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 88 Average Difference: -0.042 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 101 Average Difference: 0.033 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 88 Average Difference: 0.394 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 94 Average Difference: 0.007 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 87 Average Difference: -0.380 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 88 Average Difference: -0.096 +/- 0.567 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 125.859 -2.689 RESID 2 (L): HA 4.588 4.588 4.743 -0.155 RESID 2 (L): C 176.260 176.260 176.440 -0.180 RESID 2 (L): CA 53.730 53.730 54.678 -0.948 RESID 2 (L): CB 44.290 44.290 42.927 1.363 RESID 2 (L): H 8.690 8.690 8.540 0.150 RESID 3 (T): N 120.960 120.960 119.132 1.828 RESID 3 (T): HA 5.193 5.193 4.446 0.747 RESID 3 (T): CA 59.990 59.990 60.421 -0.431 RESID 3 (T): CB 69.950 69.950 69.516 0.434 RESID 3 (T): H 8.850 8.850 8.330 0.520 RESID 4 (P): HA 4.718 4.718 4.412 0.306 RESID 4 (P): C 175.870 175.870 176.059 -0.189 RESID 4 (P): CA 62.080 62.080 62.490 -0.410 RESID 4 (P): CB 31.950 31.950 32.178 -0.228 RESID 5 (A): N 122.560 122.560 124.868 -2.308 RESID 5 (A): HA 4.348 4.348 4.378 -0.030 RESID 5 (A): C 176.360 176.360 176.629 -0.269 RESID 5 (A): CA 52.280 52.280 51.052 1.228 RESID 5 (A): CB 18.880 18.880 17.649 1.231 RESID 5 (A): H 8.400 8.400 8.149 0.251 RESID 6 (F): N 115.160 115.160 119.312 -4.152 RESID 6 (F): HA 5.537 5.537 4.643 0.894 RESID 6 (F): C 172.590 172.590 174.678 -2.088 RESID 6 (F): CA 55.430 55.430 56.415 -0.985 RESID 6 (F): CB 42.240 42.240 40.452 1.788 RESID 6 (F): H 7.740 7.740 7.687 0.053 RESID 7 (D): N 118.960 118.960 119.976 -1.016 RESID 7 (D): HA 4.813 4.813 4.686 0.127 RESID 7 (D): C 174.530 174.530 173.615 0.915 RESID 7 (D): CA 53.370 53.370 53.574 -0.204 RESID 7 (D): CB 45.380 45.380 44.447 0.933 RESID 7 (D): H 8.910 8.910 8.781 0.129 RESID 8 (L): N 123.470 123.470 122.567 0.903 RESID 8 (L): HA 5.284 5.284 4.570 0.714 RESID 8 (L): C 175.420 175.420 175.700 -0.280 RESID 8 (L): CA 53.850 53.850 53.715 0.135 RESID 8 (L): CB 45.620 45.620 44.228 1.391 RESID 8 (L): H 8.750 8.750 8.346 0.404 RESID 9 (S): N 115.920 115.920 117.106 -1.186 RESID 9 (S): HA 4.486 4.486 4.778 -0.292 RESID 9 (S): C 171.680 171.680 172.645 -0.965 RESID 9 (S): CA 57.000 57.000 57.224 -0.224 RESID 9 (S): CB 65.590 65.590 65.426 0.164 RESID 9 (S): H 8.860 8.860 8.263 0.597 RESID 10 (Q): N 115.230 115.230 123.001 -7.771 RESID 10 (Q): HA 5.375 5.375 4.739 0.636 RESID 10 (Q): C 172.130 172.130 173.563 -1.433 RESID 10 (Q): CA 54.270 54.270 54.005 0.265 RESID 10 (Q): CB 32.990 32.990 31.597 1.393 RESID 10 (Q): H 8.800 8.800 8.402 0.398 RESID 11 (D): N 124.270 124.270 122.493 1.777 RESID 11 (D): HA 4.768 4.768 5.182 -0.414 RESID 11 (D): CA 52.530 52.530 50.981 1.549 RESID 11 (D): CB 42.200 42.200 43.869 -1.669 RESID 11 (D): H 8.680 8.680 8.540 0.140 RESID 12 (P): HA 4.050 4.050 4.463 -0.413 RESID 12 (P): C 175.290 175.290 175.813 -0.523 RESID 12 (P): CA 66.920 66.920 64.656 2.264 RESID 12 (P): CB 31.950 31.950 32.265 -0.315 RESID 13 (D): N 110.550 110.550 114.833 -4.283 RESID 13 (D): HA 4.632 4.632 4.626 0.006 RESID 13 (D): C 176.480 176.480 174.477 2.003 RESID 13 (D): CA 54.940 54.940 53.984 0.956 RESID 13 (D): CB 44.410 44.410 42.640 1.770 RESID 13 (D): H 7.990 7.990 8.436 -0.446 RESID 14 (F): N 118.880 118.880 116.504 2.376 RESID 14 (F): HA 5.049 5.049 4.877 0.172 RESID 14 (F): C 174.690 174.690 173.561 1.129 RESID 14 (F): CA 57.600 57.600 57.406 0.194 RESID 14 (F): CB 42.960 42.960 42.434 0.526 RESID 14 (F): H 8.390 8.390 7.917 0.473 RESID 15 (L): N 123.990 123.990 121.828 2.162 RESID 15 (L): HA 4.613 4.613 4.698 -0.085 RESID 15 (L): C 174.780 174.780 174.731 0.049 RESID 15 (L): CA 53.250 53.250 54.243 -0.993 RESID 15 (L): CB 45.020 45.020 44.243 0.777 RESID 15 (L): H 9.200 9.200 9.117 0.083 RESID 16 (T): N 122.960 122.960 123.741 -0.781 RESID 16 (T): HA 4.849 4.849 5.089 -0.240 RESID 16 (T): C 172.810 172.810 173.742 -0.932 RESID 16 (T): CA 62.690 62.690 61.767 0.923 RESID 16 (T): CB 69.340 69.340 71.130 -1.790 RESID 16 (T): H 9.000 9.000 8.911 0.089 RESID 17 (I): N 126.630 126.630 122.105 4.525 RESID 17 (I): HA 4.439 4.439 4.205 0.234 RESID 17 (I): C 172.580 172.580 173.532 -0.952 RESID 17 (I): CA 60.030 60.030 59.572 0.458 RESID 17 (I): CB 39.450 39.450 41.744 -2.294 RESID 17 (I): H 8.680 8.680 8.229 0.451 RESID 18 (A): N 130.190 130.190 126.590 3.600 RESID 18 (A): HA 5.215 5.215 5.327 -0.112 RESID 18 (A): C 176.660 176.660 175.783 0.877 RESID 18 (A): CA 49.980 49.980 50.233 -0.253 RESID 18 (A): CB 20.570 20.570 21.534 -0.964 RESID 18 (A): H 8.490 8.490 8.333 0.157 RESID 19 (I): N 124.920 124.920 123.465 1.455 RESID 19 (I): HA 4.307 4.307 4.368 -0.061 RESID 19 (I): C 174.710 174.710 174.778 -0.068 RESID 19 (I): CA 60.990 60.990 59.774 1.216 RESID 19 (I): CB 40.900 40.900 40.897 0.003 RESID 19 (I): H 9.590 9.590 8.209 1.381 RESID 20 (R): N 128.960 128.960 129.265 -0.305 RESID 20 (R): HA 4.642 4.642 4.426 0.216 RESID 20 (R): C 174.890 174.890 174.908 -0.018 RESID 20 (R): CA 56.030 56.030 56.010 0.020 RESID 20 (R): CB 29.530 29.530 30.395 -0.865 RESID 20 (R): H 8.600 8.600 8.665 -0.065 RESID 21 (V): N 120.400 120.400 122.738 -2.338 RESID 21 (V): HA 4.010 4.010 4.394 -0.384 RESID 21 (V): C 174.950 174.950 173.899 1.051 RESID 21 (V): CA 59.420 59.420 60.393 -0.973 RESID 21 (V): CB 33.280 33.280 34.826 -1.546 RESID 21 (V): H 8.020 8.020 7.992 0.028 RESID 22 (S): N 118.050 118.050 115.659 2.391 RESID 22 (S): HA 4.540 4.540 4.765 -0.225 RESID 22 (S): C 174.110 174.110 175.631 -1.521 RESID 22 (S): CA 59.540 59.540 58.126 1.414 RESID 22 (S): CB 63.600 63.600 64.014 -0.414 RESID 22 (S): H 7.770 7.770 8.272 -0.502 RESID 23 (Y): N 120.870 120.870 122.678 -1.808 RESID 23 (Y): HA 4.493 4.493 4.386 0.107 RESID 23 (Y): C 175.310 175.310 176.046 -0.736 RESID 23 (Y): CA 58.210 58.210 57.871 0.339 RESID 23 (Y): CB 37.880 37.880 38.085 -0.205 RESID 23 (Y): H 8.300 8.300 8.209 0.091 RESID 24 (A): N 122.670 122.670 120.546 2.124 RESID 24 (A): HA 4.303 4.303 4.054 0.249 RESID 24 (A): C 177.160 177.160 178.023 -0.863 RESID 24 (A): CA 52.520 52.520 52.791 -0.272 RESID 24 (A): CB 19.730 19.730 18.895 0.835 RESID 24 (A): H 7.910 7.910 8.255 -0.345 RESID 25 (R): N 119.060 119.060 122.012 -2.952 RESID 25 (R): HA 4.346 4.346 4.320 0.026 RESID 25 (R): C 175.830 175.830 175.505 0.325 RESID 25 (R): CA 55.550 55.550 55.974 -0.424 RESID 25 (R): CB 30.500 30.500 30.414 0.086 RESID 25 (R): H 8.220 8.220 8.662 -0.442 RESID 26 (V): N 118.660 118.660 114.167 4.493 RESID 26 (V): HA 3.454 3.454 4.397 -0.943 RESID 26 (V): C 175.700 175.700 175.635 0.065 RESID 26 (V): CA 61.960 61.960 60.075 1.885 RESID 26 (V): CB 32.800 32.800 33.828 -1.028 RESID 26 (V): H 7.650 7.650 7.342 0.308 RESID 27 (S): N 116.090 116.090 120.417 -4.327 RESID 27 (S): HA 4.183 4.183 4.281 -0.098 RESID 27 (S): C 173.750 173.750 175.121 -1.371 RESID 27 (S): CA 58.570 58.570 60.379 -1.809 RESID 27 (S): CB 63.530 63.530 63.398 0.132 RESID 27 (S): H 8.180 8.180 8.612 -0.432 RESID 28 (E): N 120.070 120.070 120.378 -0.308 RESID 28 (E): HA 4.203 4.203 4.228 -0.025 RESID 28 (E): C 174.790 174.790 175.542 -0.752 RESID 28 (E): CA 55.550 55.550 55.361 0.189 RESID 28 (E): CB 30.620 30.620 30.678 -0.058 RESID 28 (E): H 7.400 7.400 7.821 -0.421 RESID 29 (F): N 120.340 120.340 121.992 -1.652 RESID 29 (F): HA 4.487 4.487 4.596 -0.109 RESID 29 (F): C 174.580 174.580 176.009 -1.429 RESID 29 (F): CA 55.790 55.790 54.772 1.018 RESID 29 (F): CB 39.690 39.690 39.287 0.403 RESID 29 (F): H 7.820 7.820 8.040 -0.220 RESID 30 (D): N 123.670 123.670 121.726 1.944 RESID 30 (D): HA 4.817 4.817 5.003 -0.186 RESID 30 (D): C 174.040 174.040 174.826 -0.786 RESID 30 (D): CA 53.850 53.850 53.740 0.110 RESID 30 (D): CB 43.450 43.450 42.258 1.192 RESID 30 (D): H 8.420 8.420 8.698 -0.278 RESID 31 (V): N 123.010 123.010 123.772 -0.762 RESID 31 (V): HA 4.768 4.768 5.114 -0.346 RESID 31 (V): C 173.980 173.980 175.210 -1.230 RESID 31 (V): CA 60.510 60.510 61.292 -0.782 RESID 31 (V): CB 34.730 34.730 33.766 0.965 RESID 31 (V): H 8.270 8.270 8.591 -0.321 RESID 32 (Y): N 127.340 127.340 128.150 -0.810 RESID 32 (Y): HA 4.624 4.624 4.873 -0.249 RESID 32 (Y): C 172.990 172.990 174.434 -1.444 RESID 32 (Y): CA 56.520 56.520 56.419 0.101 RESID 32 (Y): CB 41.870 41.870 39.949 1.921 RESID 32 (Y): H 8.920 8.920 9.182 -0.262 RESID 33 (F): N 121.160 121.160 122.300 -1.140 RESID 33 (F): HA 5.106 5.106 6.046 -0.940 RESID 33 (F): C 173.100 173.100 174.795 -1.695 RESID 33 (F): CA 55.310 55.310 55.079 0.231 RESID 33 (F): CB 40.420 40.420 41.705 -1.285 RESID 33 (F): H 7.510 7.510 8.738 -1.228 RESID 34 (E): N 120.460 120.460 122.131 -1.671 RESID 34 (E): HA 4.099 4.099 4.485 -0.386 RESID 34 (E): C 175.700 175.700 176.747 -1.047 RESID 34 (E): CA 56.640 56.640 54.878 1.762 RESID 34 (E): CB 31.340 31.340 30.869 0.471 RESID 34 (E): H 8.190 8.190 9.263 -1.073 RESID 35 (G): N 117.400 117.400 117.028 0.372 RESID 35 (G): C 173.120 173.120 174.623 -1.503 RESID 35 (G): CA 47.680 47.680 46.510 1.170 RESID 35 (G): H 9.240 9.240 8.724 0.516 RESID 36 (S): N 122.510 122.510 112.203 10.307 RESID 36 (S): HA 4.795 4.795 4.015 0.780 RESID 36 (S): C 172.680 172.680 173.716 -1.036 RESID 36 (S): CA 57.360 57.360 59.929 -2.569 RESID 36 (S): CB 64.500 64.500 62.519 1.981 RESID 36 (S): H 8.930 8.930 8.790 0.140 RESID 37 (D): N 123.120 123.120 122.070 1.050 RESID 37 (D): HA 5.192 5.192 4.994 0.198 RESID 37 (D): C 174.170 174.170 174.064 0.106 RESID 37 (D): CA 54.340 54.340 53.894 0.446 RESID 37 (D): CB 43.810 43.810 43.104 0.706 RESID 37 (D): H 8.600 8.600 7.624 0.976 RESID 38 (F): N 122.850 122.850 128.263 -5.413 RESID 38 (F): HA 5.053 5.053 5.844 -0.791 RESID 38 (F): C 172.810 172.810 173.034 -0.224 RESID 38 (F): CA 57.000 57.000 56.208 0.792 RESID 38 (F): CB 43.080 43.080 43.062 0.018 RESID 38 (F): H 8.340 8.340 8.777 -0.437 RESID 39 (K): N 126.630 126.630 127.988 -1.358 RESID 39 (K): HA 4.816 4.816 5.140 -0.324 RESID 39 (K): C 172.540 172.540 174.345 -1.805 RESID 39 (K): CA 54.890 54.890 54.366 0.524 RESID 39 (K): CB 36.790 36.790 35.424 1.366 RESID 39 (K): H 8.690 8.690 8.896 -0.206 RESID 40 (F): N 123.910 123.910 126.437 -2.527 RESID 40 (F): HA 4.923 4.923 5.377 -0.454 RESID 40 (F): C 171.900 171.900 173.180 -1.280 RESID 40 (F): CA 55.910 55.910 55.594 0.315 RESID 40 (F): CB 43.450 43.450 42.349 1.101 RESID 40 (F): H 8.750 8.750 9.027 -0.277 RESID 41 (Y): N 126.490 126.490 126.472 0.018 RESID 41 (Y): HA 4.958 4.958 5.108 -0.150 RESID 41 (Y): C 173.070 173.070 174.276 -1.206 RESID 41 (Y): CA 55.670 55.670 55.843 -0.173 RESID 41 (Y): CB 41.510 41.510 39.918 1.592 RESID 41 (Y): H 8.450 8.450 9.052 -0.602 RESID 42 (A): N 129.720 129.720 124.455 5.265 RESID 42 (A): HA 4.024 4.024 4.712 -0.688 RESID 42 (A): C 174.350 174.350 176.093 -1.743 RESID 42 (A): CA 51.190 51.190 50.706 0.484 RESID 42 (A): CB 20.330 20.330 19.624 0.706 RESID 42 (A): H 7.970 7.970 8.966 -0.996 RESID 43 (K): N 124.250 124.250 118.685 5.565 RESID 43 (K): HA 3.634 3.634 4.042 -0.408 RESID 43 (K): CA 56.260 56.260 58.198 -1.938 RESID 43 (K): CB 32.860 32.860 29.553 3.307 RESID 43 (K): H 7.850 7.850 8.248 -0.398 RESID 44 (P): HA 4.487 4.487 4.405 0.082 RESID 44 (P): C 173.980 173.980 175.596 -1.616 RESID 44 (P): CA 64.380 64.380 63.872 0.508 RESID 44 (P): CB 34.010 34.010 32.050 1.960 RESID 45 (Y): N 126.840 126.840 119.538 7.302 RESID 45 (Y): HA 5.274 5.274 4.705 0.569 RESID 45 (Y): C 175.290 175.290 174.006 1.284 RESID 45 (Y): CA 58.330 58.330 56.387 1.943 RESID 45 (Y): CB 40.300 40.300 39.230 1.070 RESID 45 (Y): H 9.360 9.360 7.475 1.885 RESID 46 (F): N 121.470 121.470 125.558 -4.088 RESID 46 (F): HA 5.422 5.422 5.447 -0.025 RESID 46 (F): C 173.180 173.180 173.796 -0.616 RESID 46 (F): CA 56.520 56.520 54.889 1.631 RESID 46 (F): CB 43.930 43.930 41.561 2.369 RESID 46 (F): H 8.870 8.870 8.911 -0.041 RESID 47 (L): N 129.700 129.700 130.505 -0.805 RESID 47 (L): HA 4.565 4.565 4.426 0.139 RESID 47 (L): C 171.770 171.770 174.532 -2.762 RESID 47 (L): CA 53.130 53.130 53.738 -0.608 RESID 47 (L): CB 47.560 47.560 44.657 2.903 RESID 47 (L): H 8.850 8.850 9.457 -0.607 RESID 48 (R): N 127.760 127.760 127.499 0.261 RESID 48 (R): HA 5.283 5.283 4.968 0.316 RESID 48 (R): C 174.090 174.090 174.659 -0.569 RESID 48 (R): CA 54.100 54.100 54.837 -0.737 RESID 48 (R): CB 33.160 33.160 30.966 2.194 RESID 48 (R): H 8.620 8.620 8.226 0.394 RESID 49 (L): N 122.890 122.890 128.643 -5.753 RESID 49 (L): HA 4.855 4.855 4.819 0.036 RESID 49 (L): C 175.880 175.880 175.399 0.481 RESID 49 (L): CA 52.880 52.880 53.984 -1.104 RESID 49 (L): CB 47.800 47.800 46.028 1.772 RESID 49 (L): H 8.970 8.970 9.031 -0.061 RESID 50 (T): N 118.610 118.610 116.806 1.804 RESID 50 (T): HA 4.862 4.862 4.974 -0.112 RESID 50 (T): C 174.610 174.610 174.550 0.060 RESID 50 (T): CA 61.110 61.110 61.075 0.035 RESID 50 (T): CB 69.220 69.220 69.377 -0.157 RESID 50 (T): H 8.670 8.670 8.315 0.355 RESID 51 (L): N 126.300 126.300 127.882 -1.582 RESID 51 (L): HA 4.302 4.302 4.307 -0.005 RESID 51 (L): CA 52.650 52.650 53.625 -0.975 RESID 51 (L): CB 41.950 41.950 41.584 0.366 RESID 51 (L): H 9.540 9.540 8.545 0.995 RESID 52 (P): HA 4.401 4.401 4.231 0.170 RESID 52 (P): C 174.240 174.240 176.341 -2.101 RESID 52 (P): CA 62.690 62.690 63.666 -0.976 RESID 52 (P): CB 30.620 30.620 31.865 -1.245 RESID 53 (G): N 105.990 105.990 105.206 0.784 RESID 53 (G): C 170.520 170.520 172.717 -2.197 RESID 53 (G): CA 43.450 43.450 44.140 -0.690 RESID 53 (G): H 6.550 6.550 6.616 -0.066 RESID 54 (R): N 115.660 115.660 118.278 -2.618 RESID 54 (R): HA 4.347 4.347 4.919 -0.572 RESID 54 (R): C 176.940 176.940 174.805 2.135 RESID 54 (R): CA 55.890 55.890 54.729 1.161 RESID 54 (R): CB 32.310 32.310 33.701 -1.391 RESID 54 (R): H 8.210 8.210 8.571 -0.361 RESID 55 (I): N 118.910 118.910 123.379 -4.469 RESID 55 (I): HA 5.003 5.003 4.614 0.389 RESID 55 (I): C 175.310 175.310 176.004 -0.694 RESID 55 (I): CA 58.500 58.500 58.360 0.140 RESID 55 (I): CB 40.950 40.950 39.172 1.778 RESID 55 (I): H 8.640 8.640 8.722 -0.082 RESID 56 (V): N 118.140 118.140 126.760 -8.620 RESID 56 (V): HA 4.438 4.438 3.968 0.470 RESID 56 (V): C 172.920 172.920 175.481 -2.561 RESID 56 (V): CA 60.510 60.510 63.204 -2.694 RESID 56 (V): CB 34.850 34.850 32.891 1.959 RESID 56 (V): H 8.330 8.330 8.044 0.286 RESID 57 (E): N 123.300 123.300 126.802 -3.502 RESID 57 (E): HA 4.358 4.358 4.622 -0.264 RESID 57 (E): C 176.350 176.350 175.449 0.901 RESID 57 (E): CA 55.890 55.890 56.184 -0.294 RESID 57 (E): CB 29.880 29.880 30.156 -0.276 RESID 57 (E): H 8.380 8.380 8.856 -0.476 RESID 58 (N): N 121.570 121.570 122.487 -0.917 RESID 58 (N): HA 4.764 4.764 4.819 -0.055 RESID 58 (N): C 176.120 176.120 175.327 0.793 RESID 58 (N): CA 52.760 52.760 53.919 -1.159 RESID 58 (N): CB 38.970 38.970 39.623 -0.653 RESID 58 (N): H 8.360 8.360 9.009 -0.649 RESID 59 (G): N 112.050 112.050 107.528 4.522 RESID 59 (G): C 174.840 174.840 173.951 0.889 RESID 59 (G): CA 45.380 45.380 45.181 0.199 RESID 59 (G): H 9.350 9.350 8.849 0.501 RESID 60 (S): N 115.430 115.430 115.695 -0.265 RESID 60 (S): HA 4.536 4.536 4.659 -0.123 RESID 60 (S): C 174.140 174.140 174.894 -0.754 RESID 60 (S): CA 58.810 58.810 58.188 0.622 RESID 60 (S): CB 64.140 64.140 63.382 0.758 RESID 60 (S): H 8.350 8.350 8.308 0.042 RESID 61 (E): N 122.950 122.950 120.630 2.320 RESID 61 (E): HA 4.525 4.525 4.358 0.167 RESID 61 (E): C 175.550 175.550 175.574 -0.024 RESID 61 (E): CA 56.520 56.520 56.172 0.347 RESID 61 (E): CB 29.530 29.530 30.091 -0.561 RESID 61 (E): H 8.910 8.910 7.793 1.117 RESID 62 (Q): N 120.280 120.280 117.959 2.321 RESID 62 (Q): HA 4.601 4.601 4.562 0.039 RESID 62 (Q): C 175.700 175.700 174.418 1.282 RESID 62 (Q): CA 55.430 55.430 55.081 0.349 RESID 62 (Q): CB 31.340 31.340 32.717 -1.377 RESID 62 (Q): H 8.310 8.310 8.316 -0.006 RESID 63 (G): N 111.400 111.400 109.986 1.414 RESID 63 (G): C 172.550 172.550 173.037 -0.487 RESID 63 (G): CA 44.690 44.690 45.018 -0.328 RESID 63 (G): H 8.880 8.880 8.297 0.583 RESID 64 (S): N 115.080 115.080 117.651 -2.571 RESID 64 (S): HA 4.629 4.629 4.676 -0.047 RESID 64 (S): C 171.770 171.770 172.429 -0.659 RESID 64 (S): CA 57.120 57.120 58.589 -1.469 RESID 64 (S): CB 65.230 65.230 64.994 0.236 RESID 64 (S): H 8.280 8.280 8.799 -0.519 RESID 65 (Y): N 124.640 124.640 128.833 -4.193 RESID 65 (Y): HA 5.198 5.198 5.178 0.020 RESID 65 (Y): C 173.640 173.640 174.848 -1.208 RESID 65 (Y): CA 55.670 55.670 56.075 -0.405 RESID 65 (Y): CB 40.900 40.900 39.634 1.266 RESID 65 (Y): H 8.980 8.980 8.735 0.245 RESID 66 (D): N 128.570 128.570 128.177 0.393 RESID 66 (D): HA 4.532 4.532 4.810 -0.278 RESID 66 (D): C 175.340 175.340 175.179 0.161 RESID 66 (D): CA 51.800 51.800 53.329 -1.529 RESID 66 (D): CB 41.510 41.510 43.734 -2.224 RESID 66 (D): H 8.000 8.000 8.581 -0.581 RESID 67 (A): N 127.520 127.520 128.440 -0.920 RESID 67 (A): HA 3.597 3.597 3.900 -0.303 RESID 67 (A): C 178.770 178.770 177.907 0.863 RESID 67 (A): CA 53.850 53.850 54.056 -0.206 RESID 67 (A): CB 18.640 18.640 18.922 -0.282 RESID 67 (A): H 8.460 8.460 8.543 -0.083 RESID 68 (D): N 117.850 117.850 118.219 -0.369 RESID 68 (D): HA 4.340 4.340 4.365 -0.025 RESID 68 (D): C 177.780 177.780 177.615 0.165 RESID 68 (D): CA 56.760 56.760 56.513 0.247 RESID 68 (D): CB 40.900 40.900 40.831 0.069 RESID 68 (D): H 7.980 7.980 8.473 -0.493 RESID 69 (K): N 115.790 115.790 117.379 -1.589 RESID 69 (K): HA 4.119 4.119 4.338 -0.219 RESID 69 (K): C 177.130 177.130 177.265 -0.135 RESID 69 (K): CA 56.150 56.150 56.173 -0.023 RESID 69 (K): CB 34.010 34.010 33.033 0.977 RESID 69 (K): H 7.390 7.390 8.035 -0.645 RESID 70 (G): N 110.040 110.040 109.711 0.329 RESID 70 (G): C 174.040 174.040 173.635 0.405 RESID 70 (G): CA 46.830 46.830 45.807 1.022 RESID 70 (G): H 8.030 8.030 7.710 0.320 RESID 71 (I): N 115.810 115.810 118.288 -2.478 RESID 71 (I): HA 4.861 4.861 4.739 0.122 RESID 71 (I): C 175.520 175.520 173.864 1.656 RESID 71 (I): CA 59.420 59.420 60.371 -0.951 RESID 71 (I): CB 42.240 42.240 42.541 -0.301 RESID 71 (I): H 6.990 6.990 7.968 -0.979 RESID 72 (F): N 132.630 132.630 127.537 5.093 RESID 72 (F): HA 5.377 5.377 5.410 -0.033 RESID 72 (F): C 173.310 173.310 173.789 -0.479 RESID 72 (F): CA 56.150 56.150 54.652 1.498 RESID 72 (F): CB 41.630 41.630 41.855 -0.225 RESID 72 (F): H 9.720 9.720 9.010 0.710 RESID 73 (T): N 124.190 124.190 124.051 0.139 RESID 73 (T): HA 5.047 5.047 5.090 -0.043 RESID 73 (T): C 172.660 172.660 172.892 -0.232 RESID 73 (T): CA 61.480 61.480 60.256 1.224 RESID 73 (T): CB 69.950 69.950 70.303 -0.353 RESID 73 (T): H 8.610 8.610 8.894 -0.284 RESID 74 (I): N 125.780 125.780 125.457 0.323 RESID 74 (I): HA 4.557 4.557 5.072 -0.515 RESID 74 (I): C 171.480 171.480 173.511 -2.031 RESID 74 (I): CA 59.060 59.060 59.550 -0.490 RESID 74 (I): CB 41.510 41.510 41.857 -0.347 RESID 74 (I): H 8.850 8.850 8.057 0.793 RESID 75 (R): N 127.330 127.330 127.756 -0.426 RESID 75 (R): HA 4.859 4.859 4.594 0.265 RESID 75 (R): C 174.790 174.790 174.642 0.148 RESID 75 (R): CA 54.460 54.460 54.819 -0.359 RESID 75 (R): CB 31.460 31.460 31.638 -0.178 RESID 75 (R): H 8.320 8.320 8.268 0.052 RESID 76 (L): N 125.120 125.120 121.501 3.619 RESID 76 (L): HA 4.819 4.819 4.844 -0.025 RESID 76 (L): CA 50.530 50.530 51.531 -1.001 RESID 76 (L): CB 43.070 43.070 44.644 -1.574 RESID 76 (L): H 9.300 9.300 8.252 1.048 RESID 77 (P): HA 4.114 4.114 4.562 -0.448 RESID 77 (P): C 176.430 176.430 176.739 -0.309 RESID 77 (P): CA 62.080 62.080 62.056 0.024 RESID 77 (P): CB 31.220 31.220 32.301 -1.081 RESID 78 (K): N 122.800 122.800 121.299 1.501 RESID 78 (K): HA 4.062 4.062 4.481 -0.419 RESID 78 (K): C 176.590 176.590 176.760 -0.170 RESID 78 (K): CA 57.730 57.730 55.302 2.428 RESID 78 (K): CB 32.800 32.800 33.619 -0.819 RESID 78 (K): H 7.790 7.790 7.771 0.019 RESID 79 (E): N 124.540 124.540 122.500 2.040 RESID 79 (E): HA 3.689 3.689 4.306 -0.617 RESID 79 (E): C 176.300 176.300 176.474 -0.174 RESID 79 (E): CA 59.420 59.420 57.886 1.534 RESID 79 (E): CB 30.500 30.500 30.390 0.110 RESID 79 (E): H 8.520 8.520 8.651 -0.131 RESID 80 (T): N 115.960 115.960 117.016 -1.056 RESID 80 (T): HA 4.485 4.485 4.772 -0.287 RESID 80 (T): CA 59.120 59.120 59.623 -0.503 RESID 80 (T): CB 69.330 69.330 70.062 -0.732 RESID 80 (T): H 9.070 9.070 7.838 1.232 RESID 81 (P): HA 4.070 4.070 4.245 -0.175 RESID 81 (P): C 177.860 177.860 178.272 -0.412 RESID 81 (P): CA 63.900 63.900 62.990 0.910 RESID 81 (P): CB 31.460 31.460 32.011 -0.551 RESID 82 (G): N 113.580 113.580 111.511 2.069 RESID 82 (G): C 174.870 174.870 174.102 0.768 RESID 82 (G): CA 45.140 45.140 44.904 0.236 RESID 82 (G): H 9.150 9.150 8.413 0.737 RESID 83 (Q): N 122.820 122.820 120.265 2.555 RESID 83 (Q): HA 4.159 4.159 4.373 -0.214 RESID 83 (Q): C 175.180 175.180 174.697 0.483 RESID 83 (Q): CA 56.390 56.390 55.623 0.767 RESID 83 (Q): CB 29.410 29.410 30.090 -0.680 RESID 83 (Q): H 7.960 7.960 7.562 0.398 RESID 84 (H): N 131.340 131.340 124.252 7.088 RESID 84 (H): HA 4.299 4.299 4.782 -0.483 RESID 84 (H): C 175.300 175.300 174.258 1.042 RESID 84 (H): CA 56.640 56.640 54.688 1.952 RESID 84 (H): CB 30.980 30.980 32.465 -1.485 RESID 84 (H): H 9.220 9.220 8.651 0.569 RESID 85 (F): N 130.320 130.320 126.170 4.150 RESID 85 (F): HA 4.722 4.722 4.522 0.200 RESID 85 (F): C 174.890 174.890 175.207 -0.317 RESID 85 (F): CA 54.580 54.580 54.882 -0.302 RESID 85 (F): CB 36.430 36.430 37.388 -0.958 RESID 85 (F): H 9.130 9.130 8.585 0.545 RESID 86 (E): N 126.010 126.010 123.723 2.287 RESID 86 (E): HA 4.199 4.199 4.209 -0.010 RESID 86 (E): C 177.000 177.000 177.485 -0.485 RESID 86 (E): CA 55.910 55.910 56.770 -0.860 RESID 86 (E): CB 30.620 30.620 30.655 -0.035 RESID 86 (E): H 8.900 8.900 7.916 0.984 RESID 87 (G): N 108.540 108.540 109.636 -1.096 RESID 87 (G): C 177.370 177.370 175.199 2.171 RESID 87 (G): CA 46.590 46.590 46.120 0.470 RESID 87 (G): H 8.610 8.610 8.825 -0.215 RESID 88 (L): N 119.830 119.830 120.463 -0.633 RESID 88 (L): HA 3.775 3.775 4.038 -0.263 RESID 88 (L): C 177.500 177.500 178.336 -0.836 RESID 88 (L): CA 57.850 57.850 57.485 0.365 RESID 88 (L): CB 40.780 40.780 42.062 -1.282 RESID 88 (L): H 8.370 8.370 8.065 0.305 RESID 89 (N): N 112.390 112.390 115.462 -3.072 RESID 89 (N): HA 4.524 4.524 4.670 -0.146 RESID 89 (N): C 175.440 175.440 175.029 0.411 RESID 89 (N): CA 54.340 54.340 54.276 0.064 RESID 89 (N): CB 37.030 37.030 38.270 -1.240 RESID 89 (N): H 8.470 8.470 8.353 0.117 RESID 90 (M): N 117.460 117.460 116.808 0.652 RESID 90 (M): HA 4.626 4.626 4.456 0.170 RESID 90 (M): C 176.040 176.040 176.743 -0.703 RESID 90 (M): CA 54.340 54.340 55.889 -1.548 RESID 90 (M): CB 32.550 32.550 33.892 -1.343 RESID 90 (M): H 7.460 7.460 7.242 0.218 RESID 91 (L): N 121.330 121.330 121.005 0.325 RESID 91 (L): HA 4.277 4.277 4.118 0.159 RESID 91 (L): C 176.870 176.870 176.607 0.263 RESID 91 (L): CA 56.390 56.390 56.172 0.218 RESID 91 (L): CB 42.480 42.480 42.449 0.031 RESID 91 (L): H 7.280 7.280 8.031 -0.751 RESID 92 (T): N 113.970 113.970 114.097 -0.127 RESID 92 (T): HA 4.582 4.582 4.522 0.060 RESID 92 (T): C 173.180 173.180 173.380 -0.200 RESID 92 (T): CA 60.390 60.390 60.833 -0.443 RESID 92 (T): CB 71.160 71.160 69.736 1.424 RESID 92 (T): H 8.110 8.110 8.018 0.092 RESID 93 (A): N 124.650 124.650 124.149 0.501 RESID 93 (A): HA 4.245 4.245 4.737 -0.492 RESID 93 (A): C 177.650 177.650 177.277 0.373 RESID 93 (A): CA 52.640 52.640 51.320 1.320 RESID 93 (A): CB 19.670 19.670 19.910 -0.240 RESID 93 (A): H 8.430 8.430 8.276 0.154 RESID 94 (L): N 123.150 123.150 120.879 2.271 RESID 94 (L): HA 4.450 4.450 4.736 -0.286 RESID 94 (L): C 177.420 177.420 176.319 1.101 RESID 94 (L): CA 54.940 54.940 54.324 0.616 RESID 94 (L): CB 42.480 42.480 42.437 0.043 RESID 94 (L): H 8.450 8.450 8.284 0.166 RESID 95 (L): N 124.390 124.390 126.275 -1.885 RESID 95 (L): HA 4.409 4.409 4.528 -0.119 RESID 95 (L): C 175.990 175.990 177.294 -1.304 RESID 95 (L): CA 55.060 55.060 54.722 0.338 RESID 95 (L): CB 42.360 42.360 41.451 0.909 RESID 95 (L): H 8.380 8.380 8.619 -0.239 N HA C CA CB H RESID 3 (T): 1.828 0.747 ----- -0.431 0.434 0.520 RESID 4 (P): ----- 0.306 -0.189 -0.410 -0.228 ----- RESID 5 (A): -2.308 -0.030 -0.269 1.228 1.231 0.251 RESID 6 (F): -4.152 0.894 -2.088 -0.985 1.788 0.053 RESID 7 (D): -1.016 0.127 0.915 -0.204 0.933 0.129 RESID 8 (L): 0.903 0.714 -0.280 0.135 1.391 0.404 RESID 9 (S): -1.186 -0.292 -0.965 -0.224 0.164 0.597 RESID 10 (Q): -7.771 0.636 -1.433 0.265 1.393 0.398 RESID 11 (D): 1.777 -0.414 ----- 1.549 -1.669 0.140 RESID 12 (P): ----- -0.413 -0.523 2.264 -0.315 ----- RESID 13 (D): -4.283 0.006 2.003 0.956 1.770 -0.446 RESID 14 (F): 2.376 0.172 1.129 0.194 0.526 0.473 RESID 15 (L): 2.162 -0.085 0.049 -0.993 0.777 0.083 RESID 16 (T): -0.781 -0.240 -0.932 0.923 -1.790 0.089 RESID 17 (I): 4.525 0.234 -0.952 0.458 -2.294 0.451 RESID 18 (A): 3.600 -0.112 0.877 -0.253 -0.964 0.157 RESID 19 (I): 1.455 -0.061 -0.068 1.216 0.003 1.381 RESID 20 (R): -0.305 0.216 -0.018 0.020 -0.865 -0.065 RESID 21 (V): -2.338 -0.384 1.051 -0.973 -1.546 0.028 RESID 22 (S): 2.391 -0.225 -1.521 1.414 -0.414 -0.502 RESID 23 (Y): -1.808 0.107 -0.736 0.339 -0.205 0.091 RESID 24 (A): 2.124 0.249 -0.863 -0.272 0.835 -0.345 RESID 25 (R): -2.952 0.026 0.325 -0.424 0.086 -0.442 RESID 26 (V): 4.493 -0.943 0.065 1.885 -1.028 0.308 RESID 27 (S): -4.327 -0.098 -1.371 -1.809 0.132 -0.432 RESID 28 (E): -0.308 -0.025 -0.752 0.189 -0.058 -0.421 RESID 29 (F): -1.652 -0.109 -1.429 1.018 0.403 -0.220 RESID 30 (D): 1.944 -0.186 -0.786 0.110 1.192 -0.278 RESID 31 (V): -0.762 -0.346 -1.230 -0.782 0.965 -0.321 RESID 32 (Y): -0.810 -0.249 -1.444 0.101 1.921 -0.262 RESID 33 (F): -1.140 -0.940 -1.695 0.231 -1.285 -1.228 RESID 34 (E): -1.671 -0.386 -1.047 1.762 0.471 -1.073 RESID 35 (G): 0.372 ----- -1.503 1.170 ----- 0.516 RESID 36 (S): 10.307 0.780 -1.036 -2.569 1.981 0.140 RESID 37 (D): 1.050 0.198 0.106 0.446 0.706 0.976 RESID 38 (F): -5.413 -0.791 -0.224 0.792 0.018 -0.437 RESID 39 (K): -1.358 -0.324 -1.805 0.524 1.366 -0.206 RESID 40 (F): -2.527 -0.454 -1.280 0.315 1.101 -0.277 RESID 41 (Y): 0.018 -0.150 -1.206 -0.173 1.592 -0.602 RESID 42 (A): 5.265 -0.688 -1.743 0.484 0.706 -0.996 RESID 43 (K): 5.565 -0.408 ----- -1.938 3.307 -0.398 RESID 44 (P): ----- 0.082 -1.616 0.508 1.960 ----- RESID 45 (Y): 7.302 0.569 1.284 1.943 1.070 1.885 RESID 46 (F): -4.088 -0.025 -0.616 1.631 2.369 -0.041 RESID 47 (L): -0.805 0.139 -2.762 -0.608 2.903 -0.607 RESID 48 (R): 0.261 0.316 -0.569 -0.737 2.194 0.394 RESID 49 (L): -5.753 0.036 0.481 -1.104 1.772 -0.061 RESID 50 (T): 1.804 -0.112 0.060 0.035 -0.157 0.355 RESID 51 (L): -1.582 -0.005 ----- -0.975 0.366 0.995 RESID 52 (P): ----- 0.170 -2.101 -0.976 -1.245 ----- RESID 53 (G): 0.784 ----- -2.197 -0.690 ----- -0.066 RESID 54 (R): -2.618 -0.572 2.135 1.161 -1.391 -0.361 RESID 55 (I): -4.469 0.389 -0.694 0.140 1.778 -0.082 RESID 56 (V): -8.620 0.470 -2.561 -2.694 1.959 0.286 RESID 57 (E): -3.502 -0.264 0.901 -0.294 -0.276 -0.476 RESID 58 (N): -0.917 -0.055 0.793 -1.159 -0.653 -0.649 RESID 59 (G): 4.522 ----- 0.889 0.199 ----- 0.501 RESID 60 (S): -0.265 -0.123 -0.754 0.622 0.758 0.042 RESID 61 (E): 2.320 0.167 -0.024 0.347 -0.561 1.117 RESID 62 (Q): 2.321 0.039 1.282 0.349 -1.377 -0.006 RESID 63 (G): 1.414 ----- -0.487 -0.328 ----- 0.583 RESID 64 (S): -2.571 -0.047 -0.659 -1.469 0.236 -0.519 RESID 65 (Y): -4.193 0.020 -1.208 -0.405 1.266 0.245 RESID 66 (D): 0.393 -0.278 0.161 -1.529 -2.224 -0.581 RESID 67 (A): -0.920 -0.303 0.863 -0.206 -0.282 -0.083 RESID 68 (D): -0.369 -0.025 0.165 0.247 0.069 -0.493 RESID 69 (K): -1.589 -0.219 -0.135 -0.023 0.977 -0.645 RESID 70 (G): 0.329 ----- 0.405 1.022 ----- 0.320 RESID 71 (I): -2.478 0.122 1.656 -0.951 -0.301 -0.979 RESID 72 (F): 5.093 -0.033 -0.479 1.498 -0.225 0.710 RESID 73 (T): 0.139 -0.043 -0.232 1.224 -0.353 -0.284 RESID 74 (I): 0.323 -0.515 -2.031 -0.490 -0.347 0.793 RESID 75 (R): -0.426 0.265 0.148 -0.359 -0.178 0.052 RESID 76 (L): 3.619 -0.025 ----- -1.001 -1.574 1.048 RESID 77 (P): ----- -0.448 -0.309 0.024 -1.081 ----- RESID 78 (K): 1.501 -0.419 -0.170 2.428 -0.819 0.019 RESID 79 (E): 2.040 -0.617 -0.174 1.534 0.110 -0.131 RESID 80 (T): -1.056 -0.287 ----- -0.503 -0.732 1.232 RESID 81 (P): ----- -0.175 -0.412 0.910 -0.551 ----- RESID 82 (G): 2.069 ----- 0.768 0.236 ----- 0.737 RESID 83 (Q): 2.555 -0.214 0.483 0.767 -0.680 0.398 RESID 84 (H): 7.088 -0.483 1.042 1.952 -1.485 0.569 RESID 85 (F): 4.150 0.200 -0.317 -0.302 -0.958 0.545 RESID 86 (E): 2.287 -0.010 -0.485 -0.860 -0.035 0.984 RESID 87 (G): -1.096 ----- 2.171 0.470 ----- -0.215 RESID 88 (L): -0.633 -0.263 -0.836 0.365 -1.282 0.305 RESID 89 (N): -3.072 -0.146 0.411 0.064 -1.240 0.117 RESID 90 (M): 0.652 0.170 -0.703 -1.548 -1.343 0.218 RESID 91 (L): 0.325 0.159 0.263 0.218 0.031 -0.751 RESID 92 (T): -0.127 0.060 -0.200 -0.443 1.424 0.092 RESID 93 (A): 0.501 -0.492 0.373 1.320 -0.240 0.154 RESID 94 (L): 2.271 -0.286 1.101 0.616 0.043 0.166 RESID 95 (L): -1.885 -0.119 -1.304 0.338 0.909 -0.239 DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 88 Average Difference: -0.041 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 101 Average Difference: 0.093 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 88 Average Difference: 0.332 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 94 Average Difference: -0.097 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 87 Average Difference: -0.190 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 88 Average Difference: -0.068 +/- 0.563 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 125.472 -2.302 RESID 2 (L): HA 4.588 4.588 4.713 -0.125 RESID 2 (L): C 176.260 176.260 176.820 -0.560 RESID 2 (L): CA 53.730 53.730 54.614 -0.884 RESID 2 (L): CB 44.290 44.290 43.096 1.194 RESID 2 (L): H 8.690 8.690 8.456 0.234 RESID 3 (T): N 120.960 120.960 117.592 3.368 RESID 3 (T): HA 5.193 5.193 4.335 0.858 RESID 3 (T): CA 59.990 59.990 60.213 -0.223 RESID 3 (T): CB 69.950 69.950 69.548 0.402 RESID 3 (T): H 8.850 8.850 8.319 0.531 RESID 4 (P): HA 4.718 4.718 4.323 0.395 RESID 4 (P): C 175.870 175.870 175.860 0.010 RESID 4 (P): CA 62.080 62.080 63.237 -1.157 RESID 4 (P): CB 31.950 31.950 31.923 0.027 RESID 5 (A): N 122.560 122.560 126.923 -4.363 RESID 5 (A): HA 4.348 4.348 4.555 -0.207 RESID 5 (A): C 176.360 176.360 176.882 -0.522 RESID 5 (A): CA 52.280 52.280 50.971 1.309 RESID 5 (A): CB 18.880 18.880 18.470 0.410 RESID 5 (A): H 8.400 8.400 8.313 0.087 RESID 6 (F): N 115.160 115.160 119.480 -4.320 RESID 6 (F): HA 5.537 5.537 4.799 0.738 RESID 6 (F): C 172.590 172.590 174.720 -2.130 RESID 6 (F): CA 55.430 55.430 57.011 -1.581 RESID 6 (F): CB 42.240 42.240 40.425 1.815 RESID 6 (F): H 7.740 7.740 8.000 -0.260 RESID 7 (D): N 118.960 118.960 119.242 -0.282 RESID 7 (D): HA 4.813 4.813 4.448 0.365 RESID 7 (D): C 174.530 174.530 173.866 0.664 RESID 7 (D): CA 53.370 53.370 53.681 -0.311 RESID 7 (D): CB 45.380 45.380 44.929 0.451 RESID 7 (D): H 8.910 8.910 8.747 0.163 RESID 8 (L): N 123.470 123.470 121.116 2.354 RESID 8 (L): HA 5.284 5.284 4.524 0.760 RESID 8 (L): C 175.420 175.420 176.069 -0.649 RESID 8 (L): CA 53.850 53.850 53.669 0.181 RESID 8 (L): CB 45.620 45.620 43.740 1.880 RESID 8 (L): H 8.750 8.750 8.203 0.547 RESID 9 (S): N 115.920 115.920 117.569 -1.649 RESID 9 (S): HA 4.486 4.486 4.767 -0.281 RESID 9 (S): C 171.680 171.680 172.858 -1.178 RESID 9 (S): CA 57.000 57.000 56.804 0.195 RESID 9 (S): CB 65.590 65.590 65.782 -0.193 RESID 9 (S): H 8.860 8.860 8.502 0.358 RESID 10 (Q): N 115.230 115.230 122.563 -7.333 RESID 10 (Q): HA 5.375 5.375 4.717 0.658 RESID 10 (Q): C 172.130 172.130 173.533 -1.403 RESID 10 (Q): CA 54.270 54.270 53.993 0.277 RESID 10 (Q): CB 32.990 32.990 31.616 1.374 RESID 10 (Q): H 8.800 8.800 8.195 0.605 RESID 11 (D): N 124.270 124.270 122.718 1.552 RESID 11 (D): HA 4.768 4.768 4.983 -0.215 RESID 11 (D): CA 52.530 52.530 51.254 1.276 RESID 11 (D): CB 42.200 42.200 44.280 -2.080 RESID 11 (D): H 8.680 8.680 8.688 -0.008 RESID 12 (P): HA 4.050 4.050 4.540 -0.490 RESID 12 (P): C 175.290 175.290 175.535 -0.245 RESID 12 (P): CA 66.920 66.920 64.388 2.533 RESID 12 (P): CB 31.950 31.950 32.064 -0.114 RESID 13 (D): N 110.550 110.550 114.774 -4.224 RESID 13 (D): HA 4.632 4.632 4.587 0.045 RESID 13 (D): C 176.480 176.480 174.324 2.156 RESID 13 (D): CA 54.940 54.940 53.846 1.094 RESID 13 (D): CB 44.410 44.410 42.585 1.825 RESID 13 (D): H 7.990 7.990 8.436 -0.446 RESID 14 (F): N 118.880 118.880 116.173 2.707 RESID 14 (F): HA 5.049 5.049 4.852 0.197 RESID 14 (F): C 174.690 174.690 173.155 1.535 RESID 14 (F): CA 57.600 57.600 57.450 0.150 RESID 14 (F): CB 42.960 42.960 42.491 0.469 RESID 14 (F): H 8.390 8.390 7.784 0.606 RESID 15 (L): N 123.990 123.990 121.647 2.343 RESID 15 (L): HA 4.613 4.613 4.752 -0.139 RESID 15 (L): C 174.780 174.780 174.872 -0.092 RESID 15 (L): CA 53.250 53.250 54.579 -1.329 RESID 15 (L): CB 45.020 45.020 44.411 0.609 RESID 15 (L): H 9.200 9.200 9.044 0.156 RESID 16 (T): N 122.960 122.960 123.494 -0.534 RESID 16 (T): HA 4.849 4.849 5.064 -0.215 RESID 16 (T): C 172.810 172.810 173.586 -0.776 RESID 16 (T): CA 62.690 62.690 61.625 1.065 RESID 16 (T): CB 69.340 69.340 70.777 -1.437 RESID 16 (T): H 9.000 9.000 8.641 0.359 RESID 17 (I): N 126.630 126.630 121.981 4.649 RESID 17 (I): HA 4.439 4.439 4.295 0.144 RESID 17 (I): C 172.580 172.580 173.457 -0.877 RESID 17 (I): CA 60.030 60.030 59.357 0.673 RESID 17 (I): CB 39.450 39.450 41.850 -2.400 RESID 17 (I): H 8.680 8.680 8.116 0.564 RESID 18 (A): N 130.190 130.190 125.874 4.316 RESID 18 (A): HA 5.215 5.215 5.254 -0.039 RESID 18 (A): C 176.660 176.660 175.704 0.956 RESID 18 (A): CA 49.980 49.980 50.535 -0.555 RESID 18 (A): CB 20.570 20.570 21.341 -0.771 RESID 18 (A): H 8.490 8.490 8.405 0.085 RESID 19 (I): N 124.920 124.920 123.817 1.103 RESID 19 (I): HA 4.307 4.307 4.482 -0.175 RESID 19 (I): C 174.710 174.710 174.676 0.034 RESID 19 (I): CA 60.990 60.990 60.089 0.901 RESID 19 (I): CB 40.900 40.900 40.886 0.014 RESID 19 (I): H 9.590 9.590 8.557 1.033 RESID 20 (R): N 128.960 128.960 128.494 0.466 RESID 20 (R): HA 4.642 4.642 4.735 -0.093 RESID 20 (R): C 174.890 174.890 174.648 0.242 RESID 20 (R): CA 56.030 56.030 55.711 0.320 RESID 20 (R): CB 29.530 29.530 31.379 -1.849 RESID 20 (R): H 8.600 8.600 8.683 -0.083 RESID 21 (V): N 120.400 120.400 120.170 0.230 RESID 21 (V): HA 4.010 4.010 4.534 -0.524 RESID 21 (V): C 174.950 174.950 174.201 0.749 RESID 21 (V): CA 59.420 59.420 61.321 -1.901 RESID 21 (V): CB 33.280 33.280 35.419 -2.139 RESID 21 (V): H 8.020 8.020 7.840 0.180 RESID 22 (S): N 118.050 118.050 120.017 -1.967 RESID 22 (S): HA 4.540 4.540 4.756 -0.216 RESID 22 (S): C 174.110 174.110 175.359 -1.249 RESID 22 (S): CA 59.540 59.540 58.663 0.878 RESID 22 (S): CB 63.600 63.600 64.090 -0.490 RESID 22 (S): H 7.770 7.770 8.648 -0.878 RESID 23 (Y): N 120.870 120.870 120.415 0.455 RESID 23 (Y): HA 4.493 4.493 4.494 -0.001 RESID 23 (Y): C 175.310 175.310 175.105 0.205 RESID 23 (Y): CA 58.210 58.210 57.370 0.840 RESID 23 (Y): CB 37.880 37.880 37.799 0.081 RESID 23 (Y): H 8.300 8.300 8.307 -0.007 RESID 24 (A): N 122.670 122.670 122.565 0.105 RESID 24 (A): HA 4.303 4.303 4.255 0.048 RESID 24 (A): C 177.160 177.160 178.036 -0.876 RESID 24 (A): CA 52.520 52.520 53.219 -0.699 RESID 24 (A): CB 19.730 19.730 18.843 0.887 RESID 24 (A): H 7.910 7.910 7.820 0.090 RESID 25 (R): N 119.060 119.060 125.194 -6.134 RESID 25 (R): HA 4.346 4.346 4.504 -0.158 RESID 25 (R): C 175.830 175.830 175.516 0.314 RESID 25 (R): CA 55.550 55.550 55.698 -0.148 RESID 25 (R): CB 30.500 30.500 31.001 -0.501 RESID 25 (R): H 8.220 8.220 8.246 -0.026 RESID 26 (V): N 118.660 118.660 116.289 2.371 RESID 26 (V): HA 3.454 3.454 4.371 -0.917 RESID 26 (V): C 175.700 175.700 175.582 0.118 RESID 26 (V): CA 61.960 61.960 60.192 1.768 RESID 26 (V): CB 32.800 32.800 33.431 -0.631 RESID 26 (V): H 7.650 7.650 7.626 0.024 RESID 27 (S): N 116.090 116.090 119.468 -3.378 RESID 27 (S): HA 4.183 4.183 4.247 -0.064 RESID 27 (S): C 173.750 173.750 174.727 -0.977 RESID 27 (S): CA 58.570 58.570 60.411 -1.841 RESID 27 (S): CB 63.530 63.530 63.500 0.030 RESID 27 (S): H 8.180 8.180 8.696 -0.516 RESID 28 (E): N 120.070 120.070 120.281 -0.211 RESID 28 (E): HA 4.203 4.203 4.042 0.161 RESID 28 (E): C 174.790 174.790 175.238 -0.448 RESID 28 (E): CA 55.550 55.550 55.288 0.263 RESID 28 (E): CB 30.620 30.620 30.892 -0.272 RESID 28 (E): H 7.400 7.400 7.759 -0.359 RESID 29 (F): N 120.340 120.340 121.217 -0.877 RESID 29 (F): HA 4.487 4.487 4.685 -0.198 RESID 29 (F): C 174.580 174.580 175.749 -1.169 RESID 29 (F): CA 55.790 55.790 54.513 1.277 RESID 29 (F): CB 39.690 39.690 39.746 -0.056 RESID 29 (F): H 7.820 7.820 7.970 -0.150 RESID 30 (D): N 123.670 123.670 122.370 1.300 RESID 30 (D): HA 4.817 4.817 4.721 0.096 RESID 30 (D): C 174.040 174.040 173.885 0.155 RESID 30 (D): CA 53.850 53.850 53.284 0.566 RESID 30 (D): CB 43.450 43.450 41.837 1.613 RESID 30 (D): H 8.420 8.420 8.640 -0.220 RESID 31 (V): N 123.010 123.010 123.062 -0.052 RESID 31 (V): HA 4.768 4.768 4.495 0.273 RESID 31 (V): C 173.980 173.980 175.066 -1.086 RESID 31 (V): CA 60.510 60.510 61.143 -0.633 RESID 31 (V): CB 34.730 34.730 32.634 2.096 RESID 31 (V): H 8.270 8.270 8.416 -0.146 RESID 32 (Y): N 127.340 127.340 127.681 -0.341 RESID 32 (Y): HA 4.624 4.624 4.830 -0.206 RESID 32 (Y): C 172.990 172.990 174.179 -1.189 RESID 32 (Y): CA 56.520 56.520 55.228 1.292 RESID 32 (Y): CB 41.870 41.870 39.260 2.610 RESID 32 (Y): H 8.920 8.920 8.624 0.296 RESID 33 (F): N 121.160 121.160 121.655 -0.495 RESID 33 (F): HA 5.106 5.106 5.949 -0.843 RESID 33 (F): C 173.100 173.100 174.701 -1.601 RESID 33 (F): CA 55.310 55.310 54.994 0.316 RESID 33 (F): CB 40.420 40.420 41.505 -1.085 RESID 33 (F): H 7.510 7.510 8.866 -1.356 RESID 34 (E): N 120.460 120.460 124.495 -4.035 RESID 34 (E): HA 4.099 4.099 4.547 -0.448 RESID 34 (E): C 175.700 175.700 176.594 -0.894 RESID 34 (E): CA 56.640 56.640 55.429 1.211 RESID 34 (E): CB 31.340 31.340 32.549 -1.209 RESID 34 (E): H 8.190 8.190 9.097 -0.907 RESID 35 (G): N 117.400 117.400 117.279 0.121 RESID 35 (G): C 173.120 173.120 174.633 -1.513 RESID 35 (G): CA 47.680 47.680 46.217 1.463 RESID 35 (G): H 9.240 9.240 9.268 -0.028 RESID 36 (S): N 122.510 122.510 112.172 10.338 RESID 36 (S): HA 4.795 4.795 3.929 0.866 RESID 36 (S): C 172.680 172.680 173.592 -0.912 RESID 36 (S): CA 57.360 57.360 60.078 -2.718 RESID 36 (S): CB 64.500 64.500 62.571 1.929 RESID 36 (S): H 8.930 8.930 8.728 0.202 RESID 37 (D): N 123.120 123.120 122.682 0.438 RESID 37 (D): HA 5.192 5.192 5.084 0.108 RESID 37 (D): C 174.170 174.170 174.713 -0.543 RESID 37 (D): CA 54.340 54.340 53.370 0.970 RESID 37 (D): CB 43.810 43.810 41.157 2.652 RESID 37 (D): H 8.600 8.600 7.821 0.779 RESID 38 (F): N 122.850 122.850 127.414 -4.564 RESID 38 (F): HA 5.053 5.053 5.448 -0.395 RESID 38 (F): C 172.810 172.810 173.330 -0.520 RESID 38 (F): CA 57.000 57.000 56.419 0.581 RESID 38 (F): CB 43.080 43.080 42.218 0.862 RESID 38 (F): H 8.340 8.340 9.044 -0.704 RESID 39 (K): N 126.630 126.630 128.482 -1.852 RESID 39 (K): HA 4.816 4.816 5.329 -0.513 RESID 39 (K): C 172.540 172.540 174.163 -1.623 RESID 39 (K): CA 54.890 54.890 53.916 0.974 RESID 39 (K): CB 36.790 36.790 35.155 1.635 RESID 39 (K): H 8.690 8.690 8.843 -0.153 RESID 40 (F): N 123.910 123.910 125.815 -1.905 RESID 40 (F): HA 4.923 4.923 4.775 0.148 RESID 40 (F): C 171.900 171.900 172.806 -0.906 RESID 40 (F): CA 55.910 55.910 55.293 0.617 RESID 40 (F): CB 43.450 43.450 42.202 1.248 RESID 40 (F): H 8.750 8.750 8.847 -0.097 RESID 41 (Y): N 126.490 126.490 126.157 0.333 RESID 41 (Y): HA 4.958 4.958 4.694 0.264 RESID 41 (Y): C 173.070 173.070 173.932 -0.862 RESID 41 (Y): CA 55.670 55.670 53.992 1.678 RESID 41 (Y): CB 41.510 41.510 38.537 2.973 RESID 41 (Y): H 8.450 8.450 8.092 0.358 RESID 42 (A): N 129.720 129.720 123.820 5.900 RESID 42 (A): HA 4.024 4.024 4.592 -0.568 RESID 42 (A): C 174.350 174.350 175.435 -1.085 RESID 42 (A): CA 51.190 51.190 50.987 0.202 RESID 42 (A): CB 20.330 20.330 19.278 1.052 RESID 42 (A): H 7.970 7.970 8.101 -0.131 RESID 43 (K): N 124.250 124.250 115.426 8.824 RESID 43 (K): HA 3.634 3.634 4.165 -0.531 RESID 43 (K): CA 56.260 56.260 56.098 0.162 RESID 43 (K): CB 32.860 32.860 29.680 3.180 RESID 43 (K): H 7.850 7.850 7.426 0.424 RESID 44 (P): HA 4.487 4.487 4.065 0.422 RESID 44 (P): C 173.980 173.980 176.313 -2.333 RESID 44 (P): CA 64.380 64.380 64.651 -0.272 RESID 44 (P): CB 34.010 34.010 31.644 2.366 RESID 45 (Y): N 126.840 126.840 116.597 10.243 RESID 45 (Y): HA 5.274 5.274 4.492 0.781 RESID 45 (Y): C 175.290 175.290 175.246 0.044 RESID 45 (Y): CA 58.330 58.330 58.050 0.280 RESID 45 (Y): CB 40.300 40.300 37.785 2.515 RESID 45 (Y): H 9.360 9.360 7.567 1.793 RESID 46 (F): N 121.470 121.470 123.122 -1.652 RESID 46 (F): HA 5.422 5.422 5.247 0.175 RESID 46 (F): C 173.180 173.180 175.121 -1.941 RESID 46 (F): CA 56.520 56.520 56.275 0.245 RESID 46 (F): CB 43.930 43.930 42.175 1.755 RESID 46 (F): H 8.870 8.870 8.806 0.064 RESID 47 (L): N 129.700 129.700 127.736 1.964 RESID 47 (L): HA 4.565 4.565 4.709 -0.144 RESID 47 (L): C 171.770 171.770 174.911 -3.141 RESID 47 (L): CA 53.130 53.130 53.922 -0.792 RESID 47 (L): CB 47.560 47.560 44.250 3.310 RESID 47 (L): H 8.850 8.850 9.017 -0.167 RESID 48 (R): N 127.760 127.760 127.849 -0.089 RESID 48 (R): HA 5.283 5.283 5.205 0.078 RESID 48 (R): C 174.090 174.090 174.869 -0.779 RESID 48 (R): CA 54.100 54.100 54.990 -0.891 RESID 48 (R): CB 33.160 33.160 31.653 1.507 RESID 48 (R): H 8.620 8.620 8.647 -0.027 RESID 49 (L): N 122.890 122.890 128.168 -5.278 RESID 49 (L): HA 4.855 4.855 4.889 -0.034 RESID 49 (L): C 175.880 175.880 175.057 0.823 RESID 49 (L): CA 52.880 52.880 53.945 -1.065 RESID 49 (L): CB 47.800 47.800 46.048 1.752 RESID 49 (L): H 8.970 8.970 9.273 -0.303 RESID 50 (T): N 118.610 118.610 119.665 -1.055 RESID 50 (T): HA 4.862 4.862 5.121 -0.259 RESID 50 (T): C 174.610 174.610 174.783 -0.173 RESID 50 (T): CA 61.110 61.110 61.546 -0.436 RESID 50 (T): CB 69.220 69.220 68.947 0.273 RESID 50 (T): H 8.670 8.670 8.490 0.180 RESID 51 (L): N 126.300 126.300 128.149 -1.849 RESID 51 (L): HA 4.302 4.302 4.242 0.060 RESID 51 (L): CA 52.650 52.650 53.188 -0.538 RESID 51 (L): CB 41.950 41.950 41.111 0.839 RESID 51 (L): H 9.540 9.540 8.500 1.040 RESID 52 (P): HA 4.401 4.401 4.290 0.111 RESID 52 (P): C 174.240 174.240 176.701 -2.461 RESID 52 (P): CA 62.690 62.690 63.708 -1.018 RESID 52 (P): CB 30.620 30.620 32.205 -1.585 RESID 53 (G): N 105.990 105.990 105.438 0.552 RESID 53 (G): C 170.520 170.520 172.497 -1.977 RESID 53 (G): CA 43.450 43.450 43.288 0.162 RESID 53 (G): H 6.550 6.550 6.877 -0.327 RESID 54 (R): N 115.660 115.660 118.013 -2.353 RESID 54 (R): HA 4.347 4.347 4.666 -0.319 RESID 54 (R): C 176.940 176.940 174.452 2.488 RESID 54 (R): CA 55.890 55.890 55.466 0.424 RESID 54 (R): CB 32.310 32.310 34.510 -2.200 RESID 54 (R): H 8.210 8.210 8.467 -0.257 RESID 55 (I): N 118.910 118.910 124.160 -5.250 RESID 55 (I): HA 5.003 5.003 4.618 0.385 RESID 55 (I): C 175.310 175.310 175.260 0.050 RESID 55 (I): CA 58.500 58.500 59.123 -0.624 RESID 55 (I): CB 40.950 40.950 39.444 1.506 RESID 55 (I): H 8.640 8.640 8.631 0.009 RESID 56 (V): N 118.140 118.140 126.952 -8.812 RESID 56 (V): HA 4.438 4.438 3.992 0.446 RESID 56 (V): C 172.920 172.920 175.072 -2.152 RESID 56 (V): CA 60.510 60.510 63.691 -3.180 RESID 56 (V): CB 34.850 34.850 33.210 1.640 RESID 56 (V): H 8.330 8.330 7.922 0.408 RESID 57 (E): N 123.300 123.300 126.657 -3.357 RESID 57 (E): HA 4.358 4.358 4.865 -0.507 RESID 57 (E): C 176.350 176.350 175.109 1.241 RESID 57 (E): CA 55.890 55.890 55.471 0.419 RESID 57 (E): CB 29.880 29.880 30.816 -0.936 RESID 57 (E): H 8.380 8.380 8.563 -0.183 RESID 58 (N): N 121.570 121.570 122.944 -1.374 RESID 58 (N): HA 4.764 4.764 4.815 -0.051 RESID 58 (N): C 176.120 176.120 175.065 1.055 RESID 58 (N): CA 52.760 52.760 53.944 -1.185 RESID 58 (N): CB 38.970 38.970 39.266 -0.296 RESID 58 (N): H 8.360 8.360 9.157 -0.797 RESID 59 (G): N 112.050 112.050 108.479 3.571 RESID 59 (G): C 174.840 174.840 174.396 0.444 RESID 59 (G): CA 45.380 45.380 44.942 0.438 RESID 59 (G): H 9.350 9.350 8.564 0.786 RESID 60 (S): N 115.430 115.430 115.933 -0.503 RESID 60 (S): HA 4.536 4.536 4.665 -0.129 RESID 60 (S): C 174.140 174.140 174.589 -0.449 RESID 60 (S): CA 58.810 58.810 57.685 1.125 RESID 60 (S): CB 64.140 64.140 63.494 0.646 RESID 60 (S): H 8.350 8.350 8.341 0.009 RESID 61 (E): N 122.950 122.950 121.663 1.287 RESID 61 (E): HA 4.525 4.525 4.479 0.046 RESID 61 (E): C 175.550 175.550 175.216 0.334 RESID 61 (E): CA 56.520 56.520 56.044 0.476 RESID 61 (E): CB 29.530 29.530 30.371 -0.841 RESID 61 (E): H 8.910 8.910 7.801 1.109 RESID 62 (Q): N 120.280 120.280 117.892 2.388 RESID 62 (Q): HA 4.601 4.601 4.581 0.020 RESID 62 (Q): C 175.700 175.700 174.494 1.206 RESID 62 (Q): CA 55.430 55.430 55.015 0.415 RESID 62 (Q): CB 31.340 31.340 32.792 -1.452 RESID 62 (Q): H 8.310 8.310 8.209 0.101 RESID 63 (G): N 111.400 111.400 109.255 2.145 RESID 63 (G): C 172.550 172.550 173.383 -0.833 RESID 63 (G): CA 44.690 44.690 44.741 -0.051 RESID 63 (G): H 8.880 8.880 8.396 0.484 RESID 64 (S): N 115.080 115.080 121.035 -5.955 RESID 64 (S): HA 4.629 4.629 4.866 -0.237 RESID 64 (S): C 171.770 171.770 172.936 -1.166 RESID 64 (S): CA 57.120 57.120 58.416 -1.296 RESID 64 (S): CB 65.230 65.230 65.461 -0.231 RESID 64 (S): H 8.280 8.280 9.215 -0.935 RESID 65 (Y): N 124.640 124.640 127.508 -2.868 RESID 65 (Y): HA 5.198 5.198 5.699 -0.501 RESID 65 (Y): C 173.640 173.640 174.290 -0.650 RESID 65 (Y): CA 55.670 55.670 56.544 -0.874 RESID 65 (Y): CB 40.900 40.900 41.346 -0.446 RESID 65 (Y): H 8.980 8.980 8.770 0.210 RESID 66 (D): N 128.570 128.570 126.383 2.187 RESID 66 (D): HA 4.532 4.532 4.641 -0.109 RESID 66 (D): C 175.340 175.340 174.755 0.585 RESID 66 (D): CA 51.800 51.800 52.821 -1.021 RESID 66 (D): CB 41.510 41.510 44.016 -2.506 RESID 66 (D): H 8.000 8.000 8.338 -0.338 RESID 67 (A): N 127.520 127.520 127.243 0.277 RESID 67 (A): HA 3.597 3.597 4.132 -0.535 RESID 67 (A): C 178.770 178.770 178.024 0.746 RESID 67 (A): CA 53.850 53.850 54.231 -0.381 RESID 67 (A): CB 18.640 18.640 19.126 -0.486 RESID 67 (A): H 8.460 8.460 8.356 0.104 RESID 68 (D): N 117.850 117.850 117.721 0.129 RESID 68 (D): HA 4.340 4.340 4.425 -0.085 RESID 68 (D): C 177.780 177.780 177.075 0.705 RESID 68 (D): CA 56.760 56.760 56.304 0.456 RESID 68 (D): CB 40.900 40.900 40.738 0.162 RESID 68 (D): H 7.980 7.980 8.740 -0.760 RESID 69 (K): N 115.790 115.790 115.681 0.109 RESID 69 (K): HA 4.119 4.119 4.412 -0.292 RESID 69 (K): C 177.130 177.130 176.352 0.778 RESID 69 (K): CA 56.150 56.150 55.814 0.336 RESID 69 (K): CB 34.010 34.010 33.008 1.002 RESID 69 (K): H 7.390 7.390 7.994 -0.604 RESID 70 (G): N 110.040 110.040 108.701 1.339 RESID 70 (G): C 174.040 174.040 173.602 0.438 RESID 70 (G): CA 46.830 46.830 45.501 1.329 RESID 70 (G): H 8.030 8.030 7.647 0.383 RESID 71 (I): N 115.810 115.810 120.216 -4.406 RESID 71 (I): HA 4.861 4.861 4.613 0.248 RESID 71 (I): C 175.520 175.520 174.131 1.389 RESID 71 (I): CA 59.420 59.420 60.698 -1.278 RESID 71 (I): CB 42.240 42.240 41.315 0.925 RESID 71 (I): H 6.990 6.990 8.037 -1.047 RESID 72 (F): N 132.630 132.630 130.448 2.182 RESID 72 (F): HA 5.377 5.377 5.562 -0.185 RESID 72 (F): C 173.310 173.310 173.656 -0.346 RESID 72 (F): CA 56.150 56.150 54.837 1.313 RESID 72 (F): CB 41.630 41.630 41.993 -0.363 RESID 72 (F): H 9.720 9.720 9.316 0.404 RESID 73 (T): N 124.190 124.190 125.777 -1.587 RESID 73 (T): HA 5.047 5.047 5.214 -0.167 RESID 73 (T): C 172.660 172.660 172.691 -0.031 RESID 73 (T): CA 61.480 61.480 60.951 0.529 RESID 73 (T): CB 69.950 69.950 70.619 -0.669 RESID 73 (T): H 8.610 8.610 9.338 -0.728 RESID 74 (I): N 125.780 125.780 127.003 -1.223 RESID 74 (I): HA 4.557 4.557 4.951 -0.394 RESID 74 (I): C 171.480 171.480 173.467 -1.987 RESID 74 (I): CA 59.060 59.060 59.163 -0.103 RESID 74 (I): CB 41.510 41.510 41.856 -0.346 RESID 74 (I): H 8.850 8.850 8.166 0.684 RESID 75 (R): N 127.330 127.330 127.855 -0.525 RESID 75 (R): HA 4.859 4.859 4.528 0.331 RESID 75 (R): C 174.790 174.790 174.712 0.078 RESID 75 (R): CA 54.460 54.460 54.851 -0.391 RESID 75 (R): CB 31.460 31.460 31.258 0.202 RESID 75 (R): H 8.320 8.320 8.222 0.098 RESID 76 (L): N 125.120 125.120 122.277 2.843 RESID 76 (L): HA 4.819 4.819 4.791 0.028 RESID 76 (L): CA 50.530 50.530 51.722 -1.192 RESID 76 (L): CB 43.070 43.070 44.476 -1.406 RESID 76 (L): H 9.300 9.300 8.018 1.282 RESID 77 (P): HA 4.114 4.114 4.687 -0.573 RESID 77 (P): C 176.430 176.430 176.745 -0.315 RESID 77 (P): CA 62.080 62.080 62.123 -0.042 RESID 77 (P): CB 31.220 31.220 32.385 -1.165 RESID 78 (K): N 122.800 122.800 120.345 2.455 RESID 78 (K): HA 4.062 4.062 4.449 -0.387 RESID 78 (K): C 176.590 176.590 176.681 -0.091 RESID 78 (K): CA 57.730 57.730 54.564 3.166 RESID 78 (K): CB 32.800 32.800 33.527 -0.727 RESID 78 (K): H 7.790 7.790 7.642 0.148 RESID 79 (E): N 124.540 124.540 121.737 2.803 RESID 79 (E): HA 3.689 3.689 4.252 -0.563 RESID 79 (E): C 176.300 176.300 175.735 0.565 RESID 79 (E): CA 59.420 59.420 57.112 2.308 RESID 79 (E): CB 30.500 30.500 30.161 0.339 RESID 79 (E): H 8.520 8.520 8.638 -0.118 RESID 80 (T): N 115.960 115.960 116.982 -1.022 RESID 80 (T): HA 4.485 4.485 4.664 -0.179 RESID 80 (T): CA 59.120 59.120 59.793 -0.673 RESID 80 (T): CB 69.330 69.330 70.255 -0.925 RESID 80 (T): H 9.070 9.070 7.587 1.483 RESID 81 (P): HA 4.070 4.070 4.035 0.035 RESID 81 (P): C 177.860 177.860 177.562 0.298 RESID 81 (P): CA 63.900 63.900 63.281 0.619 RESID 81 (P): CB 31.460 31.460 31.953 -0.493 RESID 82 (G): N 113.580 113.580 113.187 0.393 RESID 82 (G): C 174.870 174.870 174.344 0.526 RESID 82 (G): CA 45.140 45.140 45.163 -0.023 RESID 82 (G): H 9.150 9.150 8.760 0.390 RESID 83 (Q): N 122.820 122.820 120.509 2.311 RESID 83 (Q): HA 4.159 4.159 4.139 0.020 RESID 83 (Q): C 175.180 175.180 174.615 0.565 RESID 83 (Q): CA 56.390 56.390 55.901 0.489 RESID 83 (Q): CB 29.410 29.410 29.452 -0.042 RESID 83 (Q): H 7.960 7.960 7.435 0.525 RESID 84 (H): N 131.340 131.340 126.314 5.026 RESID 84 (H): HA 4.299 4.299 4.666 -0.367 RESID 84 (H): C 175.300 175.300 173.921 1.379 RESID 84 (H): CA 56.640 56.640 53.595 3.045 RESID 84 (H): CB 30.980 30.980 32.153 -1.173 RESID 84 (H): H 9.220 9.220 8.521 0.699 RESID 85 (F): N 130.320 130.320 127.541 2.779 RESID 85 (F): HA 4.722 4.722 4.634 0.088 RESID 85 (F): C 174.890 174.890 175.464 -0.574 RESID 85 (F): CA 54.580 54.580 55.649 -1.069 RESID 85 (F): CB 36.430 36.430 37.176 -0.746 RESID 85 (F): H 9.130 9.130 8.820 0.310 RESID 86 (E): N 126.010 126.010 123.299 2.711 RESID 86 (E): HA 4.199 4.199 4.243 -0.044 RESID 86 (E): C 177.000 177.000 177.868 -0.868 RESID 86 (E): CA 55.910 55.910 56.702 -0.792 RESID 86 (E): CB 30.620 30.620 30.916 -0.296 RESID 86 (E): H 8.900 8.900 7.882 1.018 RESID 87 (G): N 108.540 108.540 108.594 -0.054 RESID 87 (G): C 177.370 177.370 175.430 1.940 RESID 87 (G): CA 46.590 46.590 46.266 0.324 RESID 87 (G): H 8.610 8.610 8.775 -0.165 RESID 88 (L): N 119.830 119.830 119.902 -0.072 RESID 88 (L): HA 3.775 3.775 4.032 -0.257 RESID 88 (L): C 177.500 177.500 177.871 -0.371 RESID 88 (L): CA 57.850 57.850 57.525 0.325 RESID 88 (L): CB 40.780 40.780 41.992 -1.212 RESID 88 (L): H 8.370 8.370 8.141 0.229 RESID 89 (N): N 112.390 112.390 115.650 -3.260 RESID 89 (N): HA 4.524 4.524 4.632 -0.108 RESID 89 (N): C 175.440 175.440 175.301 0.139 RESID 89 (N): CA 54.340 54.340 54.100 0.240 RESID 89 (N): CB 37.030 37.030 37.564 -0.534 RESID 89 (N): H 8.470 8.470 8.251 0.219 RESID 90 (M): N 117.460 117.460 117.041 0.419 RESID 90 (M): HA 4.626 4.626 4.466 0.160 RESID 90 (M): C 176.040 176.040 176.904 -0.864 RESID 90 (M): CA 54.340 54.340 56.080 -1.740 RESID 90 (M): CB 32.550 32.550 33.570 -1.020 RESID 90 (M): H 7.460 7.460 7.207 0.253 RESID 91 (L): N 121.330 121.330 121.011 0.319 RESID 91 (L): HA 4.277 4.277 4.185 0.092 RESID 91 (L): C 176.870 176.870 177.209 -0.339 RESID 91 (L): CA 56.390 56.390 56.071 0.319 RESID 91 (L): CB 42.480 42.480 42.603 -0.123 RESID 91 (L): H 7.280 7.280 7.937 -0.657 RESID 92 (T): N 113.970 113.970 113.370 0.600 RESID 92 (T): HA 4.582 4.582 4.519 0.063 RESID 92 (T): C 173.180 173.180 173.138 0.042 RESID 92 (T): CA 60.390 60.390 60.693 -0.303 RESID 92 (T): CB 71.160 71.160 70.382 0.778 RESID 92 (T): H 8.110 8.110 8.038 0.072 RESID 93 (A): N 124.650 124.650 124.488 0.162 RESID 93 (A): HA 4.245 4.245 4.750 -0.505 RESID 93 (A): C 177.650 177.650 177.388 0.262 RESID 93 (A): CA 52.640 52.640 51.422 1.218 RESID 93 (A): CB 19.670 19.670 19.567 0.103 RESID 93 (A): H 8.430 8.430 8.299 0.131 RESID 94 (L): N 123.150 123.150 121.611 1.539 RESID 94 (L): HA 4.450 4.450 4.861 -0.411 RESID 94 (L): C 177.420 177.420 176.082 1.338 RESID 94 (L): CA 54.940 54.940 54.439 0.501 RESID 94 (L): CB 42.480 42.480 42.991 -0.511 RESID 94 (L): H 8.450 8.450 8.419 0.031 RESID 95 (L): N 124.390 124.390 124.772 -0.382 RESID 95 (L): HA 4.409 4.409 4.628 -0.219 RESID 95 (L): C 175.990 175.990 177.392 -1.402 RESID 95 (L): CA 55.060 55.060 54.775 0.285 RESID 95 (L): CB 42.360 42.360 42.426 -0.066 RESID 95 (L): H 8.380 8.380 8.588 -0.208 N HA C CA CB H RESID 3 (T): 3.368 0.858 ----- -0.223 0.402 0.531 RESID 4 (P): ----- 0.395 0.010 -1.157 0.027 ----- RESID 5 (A): -4.363 -0.207 -0.522 1.309 0.410 0.087 RESID 6 (F): -4.320 0.738 -2.130 -1.581 1.815 -0.260 RESID 7 (D): -0.282 0.365 0.664 -0.311 0.451 0.163 RESID 8 (L): 2.354 0.760 -0.649 0.181 1.880 0.547 RESID 9 (S): -1.649 -0.281 -1.178 0.195 -0.193 0.358 RESID 10 (Q): -7.333 0.658 -1.403 0.277 1.374 0.605 RESID 11 (D): 1.552 -0.215 ----- 1.276 -2.080 -0.008 RESID 12 (P): ----- -0.490 -0.245 2.533 -0.114 ----- RESID 13 (D): -4.224 0.045 2.156 1.094 1.825 -0.446 RESID 14 (F): 2.707 0.197 1.535 0.150 0.469 0.606 RESID 15 (L): 2.343 -0.139 -0.092 -1.329 0.609 0.156 RESID 16 (T): -0.534 -0.215 -0.776 1.065 -1.437 0.359 RESID 17 (I): 4.649 0.144 -0.877 0.673 -2.400 0.564 RESID 18 (A): 4.316 -0.039 0.956 -0.555 -0.771 0.085 RESID 19 (I): 1.103 -0.175 0.034 0.901 0.014 1.033 RESID 20 (R): 0.466 -0.093 0.242 0.320 -1.849 -0.083 RESID 21 (V): 0.230 -0.524 0.749 -1.901 -2.139 0.180 RESID 22 (S): -1.967 -0.216 -1.249 0.878 -0.490 -0.878 RESID 23 (Y): 0.455 -0.001 0.205 0.840 0.081 -0.007 RESID 24 (A): 0.105 0.048 -0.876 -0.699 0.887 0.090 RESID 25 (R): -6.134 -0.158 0.314 -0.148 -0.501 -0.026 RESID 26 (V): 2.371 -0.917 0.118 1.768 -0.631 0.024 RESID 27 (S): -3.378 -0.064 -0.977 -1.841 0.030 -0.516 RESID 28 (E): -0.211 0.161 -0.448 0.263 -0.272 -0.359 RESID 29 (F): -0.877 -0.198 -1.169 1.277 -0.056 -0.150 RESID 30 (D): 1.300 0.096 0.155 0.566 1.613 -0.220 RESID 31 (V): -0.052 0.273 -1.086 -0.633 2.096 -0.146 RESID 32 (Y): -0.341 -0.206 -1.189 1.292 2.610 0.296 RESID 33 (F): -0.495 -0.843 -1.601 0.316 -1.085 -1.356 RESID 34 (E): -4.035 -0.448 -0.894 1.211 -1.209 -0.907 RESID 35 (G): 0.121 ----- -1.513 1.463 ----- -0.028 RESID 36 (S): 10.338 0.866 -0.912 -2.718 1.929 0.202 RESID 37 (D): 0.438 0.108 -0.543 0.970 2.652 0.779 RESID 38 (F): -4.564 -0.395 -0.520 0.581 0.862 -0.704 RESID 39 (K): -1.852 -0.513 -1.623 0.974 1.635 -0.153 RESID 40 (F): -1.905 0.148 -0.906 0.617 1.248 -0.097 RESID 41 (Y): 0.333 0.264 -0.862 1.678 2.973 0.358 RESID 42 (A): 5.900 -0.568 -1.085 0.202 1.052 -0.131 RESID 43 (K): 8.824 -0.531 ----- 0.162 3.180 0.424 RESID 44 (P): ----- 0.422 -2.333 -0.272 2.366 ----- RESID 45 (Y): 10.243 0.781 0.044 0.280 2.515 1.793 RESID 46 (F): -1.652 0.175 -1.941 0.245 1.755 0.064 RESID 47 (L): 1.964 -0.144 -3.141 -0.792 3.310 -0.167 RESID 48 (R): -0.089 0.078 -0.779 -0.891 1.507 -0.027 RESID 49 (L): -5.278 -0.034 0.823 -1.065 1.752 -0.303 RESID 50 (T): -1.055 -0.259 -0.173 -0.436 0.273 0.180 RESID 51 (L): -1.849 0.060 ----- -0.538 0.839 1.040 RESID 52 (P): ----- 0.111 -2.461 -1.018 -1.585 ----- RESID 53 (G): 0.552 ----- -1.977 0.162 ----- -0.327 RESID 54 (R): -2.353 -0.319 2.488 0.424 -2.200 -0.257 RESID 55 (I): -5.250 0.385 0.050 -0.624 1.506 0.009 RESID 56 (V): -8.812 0.446 -2.152 -3.180 1.640 0.408 RESID 57 (E): -3.357 -0.507 1.241 0.419 -0.936 -0.183 RESID 58 (N): -1.374 -0.051 1.055 -1.185 -0.296 -0.797 RESID 59 (G): 3.571 ----- 0.444 0.438 ----- 0.786 RESID 60 (S): -0.503 -0.129 -0.449 1.125 0.646 0.009 RESID 61 (E): 1.287 0.046 0.334 0.476 -0.841 1.109 RESID 62 (Q): 2.388 0.020 1.206 0.415 -1.452 0.101 RESID 63 (G): 2.145 ----- -0.833 -0.051 ----- 0.484 RESID 64 (S): -5.955 -0.237 -1.166 -1.296 -0.231 -0.935 RESID 65 (Y): -2.868 -0.501 -0.650 -0.874 -0.446 0.210 RESID 66 (D): 2.187 -0.109 0.585 -1.021 -2.506 -0.338 RESID 67 (A): 0.277 -0.535 0.746 -0.381 -0.486 0.104 RESID 68 (D): 0.129 -0.085 0.705 0.456 0.162 -0.760 RESID 69 (K): 0.109 -0.292 0.778 0.336 1.002 -0.604 RESID 70 (G): 1.339 ----- 0.438 1.329 ----- 0.383 RESID 71 (I): -4.406 0.248 1.389 -1.278 0.925 -1.047 RESID 72 (F): 2.182 -0.185 -0.346 1.313 -0.363 0.404 RESID 73 (T): -1.587 -0.167 -0.031 0.529 -0.669 -0.728 RESID 74 (I): -1.223 -0.394 -1.987 -0.103 -0.346 0.684 RESID 75 (R): -0.525 0.331 0.078 -0.391 0.202 0.098 RESID 76 (L): 2.843 0.028 ----- -1.192 -1.406 1.282 RESID 77 (P): ----- -0.573 -0.315 -0.042 -1.165 ----- RESID 78 (K): 2.455 -0.387 -0.091 3.166 -0.727 0.148 RESID 79 (E): 2.803 -0.563 0.565 2.308 0.339 -0.118 RESID 80 (T): -1.022 -0.179 ----- -0.673 -0.925 1.483 RESID 81 (P): ----- 0.035 0.298 0.619 -0.493 ----- RESID 82 (G): 0.393 ----- 0.526 -0.023 ----- 0.390 RESID 83 (Q): 2.311 0.020 0.565 0.489 -0.042 0.525 RESID 84 (H): 5.026 -0.367 1.379 3.045 -1.173 0.699 RESID 85 (F): 2.779 0.088 -0.574 -1.069 -0.746 0.310 RESID 86 (E): 2.711 -0.044 -0.868 -0.792 -0.296 1.018 RESID 87 (G): -0.054 ----- 1.940 0.324 ----- -0.165 RESID 88 (L): -0.072 -0.257 -0.371 0.325 -1.212 0.229 RESID 89 (N): -3.260 -0.108 0.139 0.240 -0.534 0.219 RESID 90 (M): 0.419 0.160 -0.864 -1.740 -1.020 0.253 RESID 91 (L): 0.319 0.092 -0.339 0.319 -0.123 -0.657 RESID 92 (T): 0.600 0.063 0.042 -0.303 0.778 0.072 RESID 93 (A): 0.162 -0.505 0.262 1.218 0.103 0.131 RESID 94 (L): 1.539 -0.411 1.338 0.501 -0.511 0.031 RESID 95 (L): -0.382 -0.219 -1.402 0.285 -0.066 -0.208 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 88 Average Difference: -0.026 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 101 Average Difference: 0.082 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 88 Average Difference: 0.279 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 94 Average Difference: -0.113 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 87 Average Difference: -0.194 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 88 Average Difference: -0.094 +/- 0.554 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 121.625 1.545 RESID 2 (L): HA 4.588 4.588 5.006 -0.418 RESID 2 (L): C 176.260 176.260 176.369 -0.109 RESID 2 (L): CA 53.730 53.730 55.417 -1.687 RESID 2 (L): CB 44.290 44.290 43.543 0.747 RESID 2 (L): H 8.690 8.690 8.588 0.102 RESID 3 (T): N 120.960 120.960 117.591 3.369 RESID 3 (T): HA 5.193 5.193 4.629 0.564 RESID 3 (T): CA 59.990 59.990 60.572 -0.582 RESID 3 (T): CB 69.950 69.950 69.117 0.833 RESID 3 (T): H 8.850 8.850 8.254 0.596 RESID 4 (P): HA 4.718 4.718 4.467 0.251 RESID 4 (P): C 175.870 175.870 176.266 -0.396 RESID 4 (P): CA 62.080 62.080 62.448 -0.368 RESID 4 (P): CB 31.950 31.950 32.312 -0.362 RESID 5 (A): N 122.560 122.560 124.971 -2.411 RESID 5 (A): HA 4.348 4.348 4.330 0.018 RESID 5 (A): C 176.360 176.360 176.271 0.089 RESID 5 (A): CA 52.280 52.280 50.935 1.345 RESID 5 (A): CB 18.880 18.880 17.497 1.383 RESID 5 (A): H 8.400 8.400 8.485 -0.085 RESID 6 (F): N 115.160 115.160 118.495 -3.335 RESID 6 (F): HA 5.537 5.537 4.692 0.845 RESID 6 (F): C 172.590 172.590 175.171 -2.581 RESID 6 (F): CA 55.430 55.430 56.869 -1.439 RESID 6 (F): CB 42.240 42.240 39.514 2.727 RESID 6 (F): H 7.740 7.740 7.550 0.190 RESID 7 (D): N 118.960 118.960 118.767 0.193 RESID 7 (D): HA 4.813 4.813 4.895 -0.082 RESID 7 (D): C 174.530 174.530 174.107 0.423 RESID 7 (D): CA 53.370 53.370 53.587 -0.217 RESID 7 (D): CB 45.380 45.380 45.706 -0.326 RESID 7 (D): H 8.910 8.910 8.668 0.242 RESID 8 (L): N 123.470 123.470 120.827 2.643 RESID 8 (L): HA 5.284 5.284 4.745 0.539 RESID 8 (L): C 175.420 175.420 176.195 -0.775 RESID 8 (L): CA 53.850 53.850 53.861 -0.011 RESID 8 (L): CB 45.620 45.620 44.241 1.379 RESID 8 (L): H 8.750 8.750 8.245 0.505 RESID 9 (S): N 115.920 115.920 118.694 -2.774 RESID 9 (S): HA 4.486 4.486 4.747 -0.261 RESID 9 (S): C 171.680 171.680 172.950 -1.270 RESID 9 (S): CA 57.000 57.000 57.368 -0.368 RESID 9 (S): CB 65.590 65.590 65.406 0.184 RESID 9 (S): H 8.860 8.860 8.803 0.057 RESID 10 (Q): N 115.230 115.230 122.472 -7.242 RESID 10 (Q): HA 5.375 5.375 4.721 0.654 RESID 10 (Q): C 172.130 172.130 173.592 -1.462 RESID 10 (Q): CA 54.270 54.270 54.440 -0.170 RESID 10 (Q): CB 32.990 32.990 31.404 1.586 RESID 10 (Q): H 8.800 8.800 8.383 0.417 RESID 11 (D): N 124.270 124.270 122.508 1.762 RESID 11 (D): HA 4.768 4.768 5.097 -0.329 RESID 11 (D): CA 52.530 52.530 51.101 1.429 RESID 11 (D): CB 42.200 42.200 43.139 -0.939 RESID 11 (D): H 8.680 8.680 8.619 0.061 RESID 12 (P): HA 4.050 4.050 4.403 -0.353 RESID 12 (P): C 175.290 175.290 175.867 -0.577 RESID 12 (P): CA 66.920 66.920 64.574 2.346 RESID 12 (P): CB 31.950 31.950 32.193 -0.243 RESID 13 (D): N 110.550 110.550 114.887 -4.337 RESID 13 (D): HA 4.632 4.632 4.614 0.018 RESID 13 (D): C 176.480 176.480 174.268 2.212 RESID 13 (D): CA 54.940 54.940 53.999 0.941 RESID 13 (D): CB 44.410 44.410 42.662 1.748 RESID 13 (D): H 7.990 7.990 8.457 -0.467 RESID 14 (F): N 118.880 118.880 116.446 2.434 RESID 14 (F): HA 5.049 5.049 4.924 0.125 RESID 14 (F): C 174.690 174.690 173.125 1.565 RESID 14 (F): CA 57.600 57.600 57.402 0.198 RESID 14 (F): CB 42.960 42.960 42.460 0.500 RESID 14 (F): H 8.390 8.390 7.897 0.493 RESID 15 (L): N 123.990 123.990 120.927 3.063 RESID 15 (L): HA 4.613 4.613 4.700 -0.087 RESID 15 (L): C 174.780 174.780 174.694 0.086 RESID 15 (L): CA 53.250 53.250 54.450 -1.200 RESID 15 (L): CB 45.020 45.020 44.606 0.414 RESID 15 (L): H 9.200 9.200 8.953 0.247 RESID 16 (T): N 122.960 122.960 123.961 -1.001 RESID 16 (T): HA 4.849 4.849 4.995 -0.146 RESID 16 (T): C 172.810 172.810 173.330 -0.520 RESID 16 (T): CA 62.690 62.690 62.087 0.603 RESID 16 (T): CB 69.340 69.340 70.901 -1.561 RESID 16 (T): H 9.000 9.000 8.890 0.110 RESID 17 (I): N 126.630 126.630 123.104 3.526 RESID 17 (I): HA 4.439 4.439 4.289 0.150 RESID 17 (I): C 172.580 172.580 173.725 -1.145 RESID 17 (I): CA 60.030 60.030 59.292 0.738 RESID 17 (I): CB 39.450 39.450 41.447 -1.998 RESID 17 (I): H 8.680 8.680 8.190 0.490 RESID 18 (A): N 130.190 130.190 126.329 3.861 RESID 18 (A): HA 5.215 5.215 4.957 0.258 RESID 18 (A): C 176.660 176.660 175.476 1.184 RESID 18 (A): CA 49.980 49.980 50.657 -0.677 RESID 18 (A): CB 20.570 20.570 21.230 -0.660 RESID 18 (A): H 8.490 8.490 8.500 -0.010 RESID 19 (I): N 124.920 124.920 124.372 0.548 RESID 19 (I): HA 4.307 4.307 4.421 -0.114 RESID 19 (I): C 174.710 174.710 174.404 0.306 RESID 19 (I): CA 60.990 60.990 60.366 0.624 RESID 19 (I): CB 40.900 40.900 40.658 0.242 RESID 19 (I): H 9.590 9.590 8.191 1.399 RESID 20 (R): N 128.960 128.960 128.930 0.030 RESID 20 (R): HA 4.642 4.642 4.704 -0.062 RESID 20 (R): C 174.890 174.890 174.991 -0.101 RESID 20 (R): CA 56.030 56.030 55.237 0.793 RESID 20 (R): CB 29.530 29.530 31.104 -1.574 RESID 20 (R): H 8.600 8.600 8.618 -0.018 RESID 21 (V): N 120.400 120.400 120.472 -0.072 RESID 21 (V): HA 4.010 4.010 4.323 -0.313 RESID 21 (V): C 174.950 174.950 175.080 -0.130 RESID 21 (V): CA 59.420 59.420 60.212 -0.792 RESID 21 (V): CB 33.280 33.280 34.248 -0.968 RESID 21 (V): H 8.020 8.020 8.400 -0.380 RESID 22 (S): N 118.050 118.050 119.866 -1.816 RESID 22 (S): HA 4.540 4.540 4.654 -0.114 RESID 22 (S): C 174.110 174.110 175.353 -1.243 RESID 22 (S): CA 59.540 59.540 59.005 0.535 RESID 22 (S): CB 63.600 63.600 64.144 -0.544 RESID 22 (S): H 7.770 7.770 8.625 -0.855 RESID 23 (Y): N 120.870 120.870 120.416 0.454 RESID 23 (Y): HA 4.493 4.493 4.528 -0.035 RESID 23 (Y): C 175.310 175.310 175.129 0.181 RESID 23 (Y): CA 58.210 58.210 56.865 1.345 RESID 23 (Y): CB 37.880 37.880 37.885 -0.005 RESID 23 (Y): H 8.300 8.300 8.250 0.050 RESID 24 (A): N 122.670 122.670 122.402 0.268 RESID 24 (A): HA 4.303 4.303 4.159 0.144 RESID 24 (A): C 177.160 177.160 178.047 -0.887 RESID 24 (A): CA 52.520 52.520 53.290 -0.770 RESID 24 (A): CB 19.730 19.730 18.633 1.097 RESID 24 (A): H 7.910 7.910 8.034 -0.124 RESID 25 (R): N 119.060 119.060 122.881 -3.821 RESID 25 (R): HA 4.346 4.346 4.205 0.141 RESID 25 (R): C 175.830 175.830 176.662 -0.832 RESID 25 (R): CA 55.550 55.550 57.838 -2.288 RESID 25 (R): CB 30.500 30.500 30.610 -0.111 RESID 25 (R): H 8.220 8.220 8.373 -0.153 RESID 26 (V): N 118.660 118.660 117.964 0.696 RESID 26 (V): HA 3.454 3.454 3.979 -0.525 RESID 26 (V): C 175.700 175.700 175.749 -0.049 RESID 26 (V): CA 61.960 61.960 63.678 -1.718 RESID 26 (V): CB 32.800 32.800 31.940 0.860 RESID 26 (V): H 7.650 7.650 7.973 -0.323 RESID 27 (S): N 116.090 116.090 120.034 -3.944 RESID 27 (S): HA 4.183 4.183 4.312 -0.129 RESID 27 (S): C 173.750 173.750 174.426 -0.676 RESID 27 (S): CA 58.570 58.570 60.115 -1.545 RESID 27 (S): CB 63.530 63.530 63.608 -0.078 RESID 27 (S): H 8.180 8.180 8.445 -0.265 RESID 28 (E): N 120.070 120.070 119.452 0.618 RESID 28 (E): HA 4.203 4.203 4.077 0.126 RESID 28 (E): C 174.790 174.790 175.044 -0.254 RESID 28 (E): CA 55.550 55.550 55.243 0.307 RESID 28 (E): CB 30.620 30.620 31.454 -0.834 RESID 28 (E): H 7.400 7.400 7.810 -0.410 RESID 29 (F): N 120.340 120.340 119.984 0.356 RESID 29 (F): HA 4.487 4.487 4.746 -0.259 RESID 29 (F): C 174.580 174.580 175.751 -1.171 RESID 29 (F): CA 55.790 55.790 54.104 1.686 RESID 29 (F): CB 39.690 39.690 40.259 -0.569 RESID 29 (F): H 7.820 7.820 7.808 0.012 RESID 30 (D): N 123.670 123.670 121.581 2.089 RESID 30 (D): HA 4.817 4.817 4.677 0.140 RESID 30 (D): C 174.040 174.040 174.229 -0.189 RESID 30 (D): CA 53.850 53.850 53.863 -0.013 RESID 30 (D): CB 43.450 43.450 42.518 0.932 RESID 30 (D): H 8.420 8.420 8.627 -0.207 RESID 31 (V): N 123.010 123.010 122.247 0.763 RESID 31 (V): HA 4.768 4.768 4.671 0.097 RESID 31 (V): C 173.980 173.980 174.728 -0.748 RESID 31 (V): CA 60.510 60.510 61.250 -0.740 RESID 31 (V): CB 34.730 34.730 33.347 1.383 RESID 31 (V): H 8.270 8.270 8.126 0.144 RESID 32 (Y): N 127.340 127.340 126.316 1.024 RESID 32 (Y): HA 4.624 4.624 4.913 -0.289 RESID 32 (Y): C 172.990 172.990 174.459 -1.469 RESID 32 (Y): CA 56.520 56.520 56.741 -0.221 RESID 32 (Y): CB 41.870 41.870 41.774 0.096 RESID 32 (Y): H 8.920 8.920 8.868 0.052 RESID 33 (F): N 121.160 121.160 119.606 1.554 RESID 33 (F): HA 5.106 5.106 5.971 -0.865 RESID 33 (F): C 173.100 173.100 174.682 -1.582 RESID 33 (F): CA 55.310 55.310 54.885 0.426 RESID 33 (F): CB 40.420 40.420 42.054 -1.634 RESID 33 (F): H 7.510 7.510 8.526 -1.016 RESID 34 (E): N 120.460 120.460 123.850 -3.390 RESID 34 (E): HA 4.099 4.099 4.546 -0.447 RESID 34 (E): C 175.700 175.700 176.715 -1.015 RESID 34 (E): CA 56.640 56.640 55.703 0.937 RESID 34 (E): CB 31.340 31.340 32.796 -1.456 RESID 34 (E): H 8.190 8.190 9.149 -0.959 RESID 35 (G): N 117.400 117.400 117.717 -0.317 RESID 35 (G): C 173.120 173.120 174.524 -1.404 RESID 35 (G): CA 47.680 47.680 46.505 1.175 RESID 35 (G): H 9.240 9.240 9.238 0.002 RESID 36 (S): N 122.510 122.510 111.047 11.463 RESID 36 (S): HA 4.795 4.795 3.945 0.850 RESID 36 (S): C 172.680 172.680 173.589 -0.909 RESID 36 (S): CA 57.360 57.360 60.203 -2.843 RESID 36 (S): CB 64.500 64.500 62.580 1.920 RESID 36 (S): H 8.930 8.930 8.948 -0.018 RESID 37 (D): N 123.120 123.120 122.144 0.976 RESID 37 (D): HA 5.192 5.192 4.986 0.206 RESID 37 (D): C 174.170 174.170 174.467 -0.297 RESID 37 (D): CA 54.340 54.340 53.861 0.479 RESID 37 (D): CB 43.810 43.810 41.678 2.132 RESID 37 (D): H 8.600 8.600 7.773 0.827 RESID 38 (F): N 122.850 122.850 127.885 -5.035 RESID 38 (F): HA 5.053 5.053 5.308 -0.255 RESID 38 (F): C 172.810 172.810 173.399 -0.589 RESID 38 (F): CA 57.000 57.000 56.663 0.337 RESID 38 (F): CB 43.080 43.080 41.631 1.449 RESID 38 (F): H 8.340 8.340 8.653 -0.313 RESID 39 (K): N 126.630 126.630 129.190 -2.560 RESID 39 (K): HA 4.816 4.816 4.508 0.308 RESID 39 (K): C 172.540 172.540 174.440 -1.900 RESID 39 (K): CA 54.890 54.890 54.370 0.520 RESID 39 (K): CB 36.790 36.790 33.664 3.126 RESID 39 (K): H 8.690 8.690 9.117 -0.427 RESID 40 (F): N 123.910 123.910 127.189 -3.279 RESID 40 (F): HA 4.923 4.923 5.030 -0.107 RESID 40 (F): C 171.900 171.900 172.937 -1.037 RESID 40 (F): CA 55.910 55.910 55.560 0.350 RESID 40 (F): CB 43.450 43.450 41.839 1.611 RESID 40 (F): H 8.750 8.750 8.857 -0.107 RESID 41 (Y): N 126.490 126.490 128.361 -1.871 RESID 41 (Y): HA 4.958 4.958 4.769 0.189 RESID 41 (Y): C 173.070 173.070 173.953 -0.883 RESID 41 (Y): CA 55.670 55.670 56.367 -0.697 RESID 41 (Y): CB 41.510 41.510 39.312 2.197 RESID 41 (Y): H 8.450 8.450 9.007 -0.557 RESID 42 (A): N 129.720 129.720 126.662 3.058 RESID 42 (A): HA 4.024 4.024 4.824 -0.800 RESID 42 (A): C 174.350 174.350 175.763 -1.413 RESID 42 (A): CA 51.190 51.190 50.781 0.409 RESID 42 (A): CB 20.330 20.330 20.952 -0.622 RESID 42 (A): H 7.970 7.970 8.233 -0.263 RESID 43 (K): N 124.250 124.250 122.298 1.952 RESID 43 (K): HA 3.634 3.634 3.975 -0.341 RESID 43 (K): CA 56.260 56.260 57.415 -1.155 RESID 43 (K): CB 32.860 32.860 29.658 3.202 RESID 43 (K): H 7.850 7.850 8.438 -0.588 RESID 44 (P): HA 4.487 4.487 4.184 0.303 RESID 44 (P): C 173.980 173.980 176.817 -2.837 RESID 44 (P): CA 64.380 64.380 64.624 -0.244 RESID 44 (P): CB 34.010 34.010 31.682 2.328 RESID 45 (Y): N 126.840 126.840 117.332 9.508 RESID 45 (Y): HA 5.274 5.274 4.456 0.818 RESID 45 (Y): C 175.290 175.290 174.739 0.551 RESID 45 (Y): CA 58.330 58.330 58.477 -0.147 RESID 45 (Y): CB 40.300 40.300 38.051 2.249 RESID 45 (Y): H 9.360 9.360 7.504 1.856 RESID 46 (F): N 121.470 121.470 125.877 -4.407 RESID 46 (F): HA 5.422 5.422 5.049 0.373 RESID 46 (F): C 173.180 173.180 173.825 -0.645 RESID 46 (F): CA 56.520 56.520 56.543 -0.023 RESID 46 (F): CB 43.930 43.930 41.686 2.244 RESID 46 (F): H 8.870 8.870 8.737 0.133 RESID 47 (L): N 129.700 129.700 130.414 -0.714 RESID 47 (L): HA 4.565 4.565 4.360 0.205 RESID 47 (L): C 171.770 171.770 174.071 -2.301 RESID 47 (L): CA 53.130 53.130 53.606 -0.476 RESID 47 (L): CB 47.560 47.560 44.489 3.071 RESID 47 (L): H 8.850 8.850 8.643 0.207 RESID 48 (R): N 127.760 127.760 126.395 1.365 RESID 48 (R): HA 5.283 5.283 4.946 0.337 RESID 48 (R): C 174.090 174.090 174.779 -0.689 RESID 48 (R): CA 54.100 54.100 54.614 -0.514 RESID 48 (R): CB 33.160 33.160 31.823 1.337 RESID 48 (R): H 8.620 8.620 8.169 0.451 RESID 49 (L): N 122.890 122.890 129.310 -6.420 RESID 49 (L): HA 4.855 4.855 4.771 0.084 RESID 49 (L): C 175.880 175.880 175.496 0.384 RESID 49 (L): CA 52.880 52.880 53.989 -1.109 RESID 49 (L): CB 47.800 47.800 45.230 2.570 RESID 49 (L): H 8.970 8.970 8.915 0.055 RESID 50 (T): N 118.610 118.610 120.072 -1.462 RESID 50 (T): HA 4.862 4.862 4.781 0.081 RESID 50 (T): C 174.610 174.610 174.600 0.010 RESID 50 (T): CA 61.110 61.110 61.700 -0.590 RESID 50 (T): CB 69.220 69.220 68.939 0.281 RESID 50 (T): H 8.670 8.670 8.471 0.199 RESID 51 (L): N 126.300 126.300 127.943 -1.643 RESID 51 (L): HA 4.302 4.302 4.285 0.017 RESID 51 (L): CA 52.650 52.650 53.212 -0.562 RESID 51 (L): CB 41.950 41.950 41.199 0.751 RESID 51 (L): H 9.540 9.540 8.174 1.366 RESID 52 (P): HA 4.401 4.401 4.204 0.197 RESID 52 (P): C 174.240 174.240 176.596 -2.356 RESID 52 (P): CA 62.690 62.690 63.870 -1.179 RESID 52 (P): CB 30.620 30.620 31.988 -1.368 RESID 53 (G): N 105.990 105.990 106.193 -0.203 RESID 53 (G): C 170.520 170.520 172.397 -1.877 RESID 53 (G): CA 43.450 43.450 43.022 0.428 RESID 53 (G): H 6.550 6.550 6.928 -0.378 RESID 54 (R): N 115.660 115.660 118.737 -3.077 RESID 54 (R): HA 4.347 4.347 4.654 -0.307 RESID 54 (R): C 176.940 176.940 174.497 2.443 RESID 54 (R): CA 55.890 55.890 54.861 1.030 RESID 54 (R): CB 32.310 32.310 32.608 -0.298 RESID 54 (R): H 8.210 8.210 8.298 -0.088 RESID 55 (I): N 118.910 118.910 123.480 -4.570 RESID 55 (I): HA 5.003 5.003 4.721 0.282 RESID 55 (I): C 175.310 175.310 175.455 -0.145 RESID 55 (I): CA 58.500 58.500 59.858 -1.358 RESID 55 (I): CB 40.950 40.950 40.564 0.386 RESID 55 (I): H 8.640 8.640 8.812 -0.172 RESID 56 (V): N 118.140 118.140 125.429 -7.289 RESID 56 (V): HA 4.438 4.438 4.009 0.429 RESID 56 (V): C 172.920 172.920 174.994 -2.074 RESID 56 (V): CA 60.510 60.510 63.335 -2.825 RESID 56 (V): CB 34.850 34.850 33.041 1.809 RESID 56 (V): H 8.330 8.330 7.918 0.412 RESID 57 (E): N 123.300 123.300 126.016 -2.716 RESID 57 (E): HA 4.358 4.358 4.722 -0.364 RESID 57 (E): C 176.350 176.350 175.275 1.075 RESID 57 (E): CA 55.890 55.890 56.009 -0.119 RESID 57 (E): CB 29.880 29.880 30.974 -1.094 RESID 57 (E): H 8.380 8.380 8.699 -0.319 RESID 58 (N): N 121.570 121.570 122.439 -0.869 RESID 58 (N): HA 4.764 4.764 4.791 -0.027 RESID 58 (N): C 176.120 176.120 175.189 0.931 RESID 58 (N): CA 52.760 52.760 54.102 -1.342 RESID 58 (N): CB 38.970 38.970 39.239 -0.268 RESID 58 (N): H 8.360 8.360 8.908 -0.548 RESID 59 (G): N 112.050 112.050 108.599 3.451 RESID 59 (G): C 174.840 174.840 175.268 -0.428 RESID 59 (G): CA 45.380 45.380 45.084 0.296 RESID 59 (G): H 9.350 9.350 8.656 0.694 RESID 60 (S): N 115.430 115.430 117.068 -1.638 RESID 60 (S): HA 4.536 4.536 4.488 0.048 RESID 60 (S): C 174.140 174.140 175.160 -1.020 RESID 60 (S): CA 58.810 58.810 59.179 -0.369 RESID 60 (S): CB 64.140 64.140 63.328 0.812 RESID 60 (S): H 8.350 8.350 8.318 0.033 RESID 61 (E): N 122.950 122.950 118.992 3.958 RESID 61 (E): HA 4.525 4.525 4.027 0.498 RESID 61 (E): C 175.550 175.550 175.881 -0.331 RESID 61 (E): CA 56.520 56.520 57.453 -0.933 RESID 61 (E): CB 29.530 29.530 29.299 0.232 RESID 61 (E): H 8.910 8.910 8.202 0.708 RESID 62 (Q): N 120.280 120.280 117.763 2.517 RESID 62 (Q): HA 4.601 4.601 4.550 0.051 RESID 62 (Q): C 175.700 175.700 174.115 1.585 RESID 62 (Q): CA 55.430 55.430 54.857 0.573 RESID 62 (Q): CB 31.340 31.340 34.001 -2.661 RESID 62 (Q): H 8.310 8.310 8.198 0.112 RESID 63 (G): N 111.400 111.400 108.637 2.763 RESID 63 (G): C 172.550 172.550 172.561 -0.011 RESID 63 (G): CA 44.690 44.690 45.540 -0.850 RESID 63 (G): H 8.880 8.880 8.279 0.601 RESID 64 (S): N 115.080 115.080 113.946 1.134 RESID 64 (S): HA 4.629 4.629 4.748 -0.119 RESID 64 (S): C 171.770 171.770 172.295 -0.525 RESID 64 (S): CA 57.120 57.120 57.821 -0.701 RESID 64 (S): CB 65.230 65.230 65.469 -0.239 RESID 64 (S): H 8.280 8.280 9.004 -0.724 RESID 65 (Y): N 124.640 124.640 127.136 -2.496 RESID 65 (Y): HA 5.198 5.198 5.616 -0.418 RESID 65 (Y): C 173.640 173.640 174.811 -1.171 RESID 65 (Y): CA 55.670 55.670 56.837 -1.167 RESID 65 (Y): CB 40.900 40.900 41.701 -0.801 RESID 65 (Y): H 8.980 8.980 8.536 0.445 RESID 66 (D): N 128.570 128.570 126.552 2.018 RESID 66 (D): HA 4.532 4.532 4.723 -0.191 RESID 66 (D): C 175.340 175.340 175.133 0.207 RESID 66 (D): CA 51.800 51.800 52.360 -0.560 RESID 66 (D): CB 41.510 41.510 42.468 -0.959 RESID 66 (D): H 8.000 8.000 8.456 -0.456 RESID 67 (A): N 127.520 127.520 126.749 0.771 RESID 67 (A): HA 3.597 3.597 4.030 -0.433 RESID 67 (A): C 178.770 178.770 178.363 0.407 RESID 67 (A): CA 53.850 53.850 54.060 -0.210 RESID 67 (A): CB 18.640 18.640 18.450 0.190 RESID 67 (A): H 8.460 8.460 8.474 -0.014 RESID 68 (D): N 117.850 117.850 118.814 -0.964 RESID 68 (D): HA 4.340 4.340 4.470 -0.130 RESID 68 (D): C 177.780 177.780 177.707 0.073 RESID 68 (D): CA 56.760 56.760 56.216 0.544 RESID 68 (D): CB 40.900 40.900 40.477 0.423 RESID 68 (D): H 7.980 7.980 8.401 -0.421 RESID 69 (K): N 115.790 115.790 119.119 -3.329 RESID 69 (K): HA 4.119 4.119 4.274 -0.155 RESID 69 (K): C 177.130 177.130 176.868 0.262 RESID 69 (K): CA 56.150 56.150 56.708 -0.558 RESID 69 (K): CB 34.010 34.010 32.856 1.154 RESID 69 (K): H 7.390 7.390 7.967 -0.577 RESID 70 (G): N 110.040 110.040 108.593 1.447 RESID 70 (G): C 174.040 174.040 173.735 0.305 RESID 70 (G): CA 46.830 46.830 45.677 1.153 RESID 70 (G): H 8.030 8.030 7.654 0.376 RESID 71 (I): N 115.810 115.810 119.020 -3.210 RESID 71 (I): HA 4.861 4.861 4.575 0.286 RESID 71 (I): C 175.520 175.520 173.813 1.707 RESID 71 (I): CA 59.420 59.420 60.961 -1.541 RESID 71 (I): CB 42.240 42.240 41.868 0.372 RESID 71 (I): H 6.990 6.990 8.056 -1.066 RESID 72 (F): N 132.630 132.630 129.204 3.426 RESID 72 (F): HA 5.377 5.377 5.380 -0.003 RESID 72 (F): C 173.310 173.310 173.848 -0.538 RESID 72 (F): CA 56.150 56.150 55.331 0.819 RESID 72 (F): CB 41.630 41.630 41.300 0.330 RESID 72 (F): H 9.720 9.720 9.373 0.347 RESID 73 (T): N 124.190 124.190 125.873 -1.683 RESID 73 (T): HA 5.047 5.047 5.022 0.025 RESID 73 (T): C 172.660 172.660 172.623 0.037 RESID 73 (T): CA 61.480 61.480 61.610 -0.130 RESID 73 (T): CB 69.950 69.950 70.385 -0.435 RESID 73 (T): H 8.610 8.610 8.981 -0.371 RESID 74 (I): N 125.780 125.780 125.227 0.553 RESID 74 (I): HA 4.557 4.557 4.520 0.037 RESID 74 (I): C 171.480 171.480 173.405 -1.925 RESID 74 (I): CA 59.060 59.060 58.457 0.603 RESID 74 (I): CB 41.510 41.510 41.730 -0.220 RESID 74 (I): H 8.850 8.850 8.104 0.746 RESID 75 (R): N 127.330 127.330 122.682 4.648 RESID 75 (R): HA 4.859 4.859 4.841 0.018 RESID 75 (R): C 174.790 174.790 174.461 0.329 RESID 75 (R): CA 54.460 54.460 54.377 0.083 RESID 75 (R): CB 31.460 31.460 33.835 -2.375 RESID 75 (R): H 8.320 8.320 8.874 -0.554 RESID 76 (L): N 125.120 125.120 122.601 2.519 RESID 76 (L): HA 4.819 4.819 4.838 -0.019 RESID 76 (L): CA 50.530 50.530 51.426 -0.896 RESID 76 (L): CB 43.070 43.070 44.909 -1.839 RESID 76 (L): H 9.300 9.300 8.365 0.935 RESID 77 (P): HA 4.114 4.114 4.738 -0.624 RESID 77 (P): C 176.430 176.430 176.646 -0.216 RESID 77 (P): CA 62.080 62.080 62.100 -0.020 RESID 77 (P): CB 31.220 31.220 32.381 -1.161 RESID 78 (K): N 122.800 122.800 119.805 2.995 RESID 78 (K): HA 4.062 4.062 4.535 -0.473 RESID 78 (K): C 176.590 176.590 176.781 -0.191 RESID 78 (K): CA 57.730 57.730 54.429 3.301 RESID 78 (K): CB 32.800 32.800 33.532 -0.732 RESID 78 (K): H 7.790 7.790 7.561 0.229 RESID 79 (E): N 124.540 124.540 122.371 2.169 RESID 79 (E): HA 3.689 3.689 4.223 -0.534 RESID 79 (E): C 176.300 176.300 176.041 0.259 RESID 79 (E): CA 59.420 59.420 58.166 1.254 RESID 79 (E): CB 30.500 30.500 30.134 0.367 RESID 79 (E): H 8.520 8.520 8.688 -0.168 RESID 80 (T): N 115.960 115.960 115.688 0.272 RESID 80 (T): HA 4.485 4.485 4.643 -0.158 RESID 80 (T): CA 59.120 59.120 59.968 -0.848 RESID 80 (T): CB 69.330 69.330 70.194 -0.864 RESID 80 (T): H 9.070 9.070 7.592 1.478 RESID 81 (P): HA 4.070 4.070 4.273 -0.203 RESID 81 (P): C 177.860 177.860 178.210 -0.350 RESID 81 (P): CA 63.900 63.900 63.056 0.844 RESID 81 (P): CB 31.460 31.460 31.938 -0.478 RESID 82 (G): N 113.580 113.580 110.496 3.084 RESID 82 (G): C 174.870 174.870 174.133 0.737 RESID 82 (G): CA 45.140 45.140 44.809 0.331 RESID 82 (G): H 9.150 9.150 8.414 0.736 RESID 83 (Q): N 122.820 122.820 120.489 2.331 RESID 83 (Q): HA 4.159 4.159 4.393 -0.234 RESID 83 (Q): C 175.180 175.180 174.895 0.285 RESID 83 (Q): CA 56.390 56.390 55.561 0.829 RESID 83 (Q): CB 29.410 29.410 30.250 -0.840 RESID 83 (Q): H 7.960 7.960 7.518 0.442 RESID 84 (H): N 131.340 131.340 125.523 5.817 RESID 84 (H): HA 4.299 4.299 4.747 -0.448 RESID 84 (H): C 175.300 175.300 174.183 1.117 RESID 84 (H): CA 56.640 56.640 55.015 1.625 RESID 84 (H): CB 30.980 30.980 32.469 -1.489 RESID 84 (H): H 9.220 9.220 8.651 0.569 RESID 85 (F): N 130.320 130.320 126.052 4.268 RESID 85 (F): HA 4.722 4.722 4.512 0.210 RESID 85 (F): C 174.890 174.890 175.607 -0.717 RESID 85 (F): CA 54.580 54.580 55.303 -0.723 RESID 85 (F): CB 36.430 36.430 37.268 -0.838 RESID 85 (F): H 9.130 9.130 8.598 0.532 RESID 86 (E): N 126.010 126.010 124.164 1.846 RESID 86 (E): HA 4.199 4.199 4.322 -0.123 RESID 86 (E): C 177.000 177.000 177.731 -0.731 RESID 86 (E): CA 55.910 55.910 56.696 -0.786 RESID 86 (E): CB 30.620 30.620 30.902 -0.282 RESID 86 (E): H 8.900 8.900 7.958 0.942 RESID 87 (G): N 108.540 108.540 108.363 0.177 RESID 87 (G): C 177.370 177.370 175.369 2.001 RESID 87 (G): CA 46.590 46.590 46.263 0.327 RESID 87 (G): H 8.610 8.610 8.751 -0.141 RESID 88 (L): N 119.830 119.830 119.954 -0.124 RESID 88 (L): HA 3.775 3.775 4.036 -0.261 RESID 88 (L): C 177.500 177.500 178.211 -0.711 RESID 88 (L): CA 57.850 57.850 57.561 0.289 RESID 88 (L): CB 40.780 40.780 41.934 -1.154 RESID 88 (L): H 8.370 8.370 7.953 0.417 RESID 89 (N): N 112.390 112.390 115.381 -2.991 RESID 89 (N): HA 4.524 4.524 4.642 -0.118 RESID 89 (N): C 175.440 175.440 174.968 0.472 RESID 89 (N): CA 54.340 54.340 54.468 -0.128 RESID 89 (N): CB 37.030 37.030 38.433 -1.403 RESID 89 (N): H 8.470 8.470 8.339 0.131 RESID 90 (M): N 117.460 117.460 116.974 0.486 RESID 90 (M): HA 4.626 4.626 4.576 0.050 RESID 90 (M): C 176.040 176.040 176.361 -0.321 RESID 90 (M): CA 54.340 54.340 55.604 -1.264 RESID 90 (M): CB 32.550 32.550 33.735 -1.185 RESID 90 (M): H 7.460 7.460 7.500 -0.040 RESID 91 (L): N 121.330 121.330 121.271 0.059 RESID 91 (L): HA 4.277 4.277 4.473 -0.196 RESID 91 (L): C 176.870 176.870 175.691 1.179 RESID 91 (L): CA 56.390 56.390 56.030 0.360 RESID 91 (L): CB 42.480 42.480 42.251 0.229 RESID 91 (L): H 7.280 7.280 7.945 -0.665 RESID 92 (T): N 113.970 113.970 114.833 -0.863 RESID 92 (T): HA 4.582 4.582 4.564 0.018 RESID 92 (T): C 173.180 173.180 173.067 0.113 RESID 92 (T): CA 60.390 60.390 60.940 -0.550 RESID 92 (T): CB 71.160 71.160 70.459 0.701 RESID 92 (T): H 8.110 8.110 8.101 0.009 RESID 93 (A): N 124.650 124.650 124.822 -0.172 RESID 93 (A): HA 4.245 4.245 4.748 -0.503 RESID 93 (A): C 177.650 177.650 177.731 -0.081 RESID 93 (A): CA 52.640 52.640 51.201 1.439 RESID 93 (A): CB 19.670 19.670 20.194 -0.524 RESID 93 (A): H 8.430 8.430 8.324 0.106 RESID 94 (L): N 123.150 123.150 121.420 1.730 RESID 94 (L): HA 4.450 4.450 4.666 -0.216 RESID 94 (L): C 177.420 177.420 176.414 1.006 RESID 94 (L): CA 54.940 54.940 54.408 0.532 RESID 94 (L): CB 42.480 42.480 41.949 0.531 RESID 94 (L): H 8.450 8.450 8.370 0.080 RESID 95 (L): N 124.390 124.390 126.417 -2.027 RESID 95 (L): HA 4.409 4.409 4.582 -0.173 RESID 95 (L): C 175.990 175.990 177.268 -1.278 RESID 95 (L): CA 55.060 55.060 54.125 0.935 RESID 95 (L): CB 42.360 42.360 41.255 1.105 RESID 95 (L): H 8.380 8.380 8.567 -0.187 N HA C CA CB H RESID 3 (T): 3.369 0.564 ----- -0.582 0.833 0.596 RESID 4 (P): ----- 0.251 -0.396 -0.368 -0.362 ----- RESID 5 (A): -2.411 0.018 0.089 1.345 1.383 -0.085 RESID 6 (F): -3.335 0.845 -2.581 -1.439 2.727 0.190 RESID 7 (D): 0.193 -0.082 0.423 -0.217 -0.326 0.242 RESID 8 (L): 2.643 0.539 -0.775 -0.011 1.379 0.505 RESID 9 (S): -2.774 -0.261 -1.270 -0.368 0.184 0.057 RESID 10 (Q): -7.242 0.654 -1.462 -0.170 1.586 0.417 RESID 11 (D): 1.762 -0.329 ----- 1.429 -0.939 0.061 RESID 12 (P): ----- -0.353 -0.577 2.346 -0.243 ----- RESID 13 (D): -4.337 0.018 2.212 0.941 1.748 -0.467 RESID 14 (F): 2.434 0.125 1.565 0.198 0.500 0.493 RESID 15 (L): 3.063 -0.087 0.086 -1.200 0.414 0.247 RESID 16 (T): -1.001 -0.146 -0.520 0.603 -1.561 0.110 RESID 17 (I): 3.526 0.150 -1.145 0.738 -1.998 0.490 RESID 18 (A): 3.861 0.258 1.184 -0.677 -0.660 -0.010 RESID 19 (I): 0.548 -0.114 0.306 0.624 0.242 1.399 RESID 20 (R): 0.030 -0.062 -0.101 0.793 -1.574 -0.018 RESID 21 (V): -0.072 -0.313 -0.130 -0.792 -0.968 -0.380 RESID 22 (S): -1.816 -0.114 -1.243 0.535 -0.544 -0.855 RESID 23 (Y): 0.454 -0.035 0.181 1.345 -0.005 0.050 RESID 24 (A): 0.268 0.144 -0.887 -0.770 1.097 -0.124 RESID 25 (R): -3.821 0.141 -0.832 -2.288 -0.111 -0.153 RESID 26 (V): 0.696 -0.525 -0.049 -1.718 0.860 -0.323 RESID 27 (S): -3.944 -0.129 -0.676 -1.545 -0.078 -0.265 RESID 28 (E): 0.618 0.126 -0.254 0.307 -0.834 -0.410 RESID 29 (F): 0.356 -0.259 -1.171 1.686 -0.569 0.012 RESID 30 (D): 2.089 0.140 -0.189 -0.013 0.932 -0.207 RESID 31 (V): 0.763 0.097 -0.748 -0.740 1.383 0.144 RESID 32 (Y): 1.024 -0.289 -1.469 -0.221 0.096 0.052 RESID 33 (F): 1.554 -0.865 -1.582 0.426 -1.634 -1.016 RESID 34 (E): -3.390 -0.447 -1.015 0.937 -1.456 -0.959 RESID 35 (G): -0.317 ----- -1.404 1.175 ----- 0.002 RESID 36 (S): 11.463 0.850 -0.909 -2.843 1.920 -0.018 RESID 37 (D): 0.976 0.206 -0.297 0.479 2.132 0.827 RESID 38 (F): -5.035 -0.255 -0.589 0.337 1.449 -0.313 RESID 39 (K): -2.560 0.308 -1.900 0.520 3.126 -0.427 RESID 40 (F): -3.279 -0.107 -1.037 0.350 1.611 -0.107 RESID 41 (Y): -1.871 0.189 -0.883 -0.697 2.197 -0.557 RESID 42 (A): 3.058 -0.800 -1.413 0.409 -0.622 -0.263 RESID 43 (K): 1.952 -0.341 ----- -1.155 3.202 -0.588 RESID 44 (P): ----- 0.303 -2.837 -0.244 2.328 ----- RESID 45 (Y): 9.508 0.818 0.551 -0.147 2.249 1.856 RESID 46 (F): -4.407 0.373 -0.645 -0.023 2.244 0.133 RESID 47 (L): -0.714 0.205 -2.301 -0.476 3.071 0.207 RESID 48 (R): 1.365 0.337 -0.689 -0.514 1.337 0.451 RESID 49 (L): -6.420 0.084 0.384 -1.109 2.570 0.055 RESID 50 (T): -1.462 0.081 0.010 -0.590 0.281 0.199 RESID 51 (L): -1.643 0.017 ----- -0.562 0.751 1.366 RESID 52 (P): ----- 0.197 -2.356 -1.179 -1.368 ----- RESID 53 (G): -0.203 ----- -1.877 0.428 ----- -0.378 RESID 54 (R): -3.077 -0.307 2.443 1.030 -0.298 -0.088 RESID 55 (I): -4.570 0.282 -0.145 -1.358 0.386 -0.172 RESID 56 (V): -7.289 0.429 -2.074 -2.825 1.809 0.412 RESID 57 (E): -2.716 -0.364 1.075 -0.119 -1.094 -0.319 RESID 58 (N): -0.869 -0.027 0.931 -1.342 -0.268 -0.548 RESID 59 (G): 3.451 ----- -0.428 0.296 ----- 0.694 RESID 60 (S): -1.638 0.048 -1.020 -0.369 0.812 0.033 RESID 61 (E): 3.958 0.498 -0.331 -0.933 0.232 0.708 RESID 62 (Q): 2.517 0.051 1.585 0.573 -2.661 0.112 RESID 63 (G): 2.763 ----- -0.011 -0.850 ----- 0.601 RESID 64 (S): 1.134 -0.119 -0.525 -0.701 -0.239 -0.724 RESID 65 (Y): -2.496 -0.418 -1.171 -1.167 -0.801 0.445 RESID 66 (D): 2.018 -0.191 0.207 -0.560 -0.959 -0.456 RESID 67 (A): 0.771 -0.433 0.407 -0.210 0.190 -0.014 RESID 68 (D): -0.964 -0.130 0.073 0.544 0.423 -0.421 RESID 69 (K): -3.329 -0.155 0.262 -0.558 1.154 -0.577 RESID 70 (G): 1.447 ----- 0.305 1.153 ----- 0.376 RESID 71 (I): -3.210 0.286 1.707 -1.541 0.372 -1.066 RESID 72 (F): 3.426 -0.003 -0.538 0.819 0.330 0.347 RESID 73 (T): -1.683 0.025 0.037 -0.130 -0.435 -0.371 RESID 74 (I): 0.553 0.037 -1.925 0.603 -0.220 0.746 RESID 75 (R): 4.648 0.018 0.329 0.083 -2.375 -0.554 RESID 76 (L): 2.519 -0.019 ----- -0.896 -1.839 0.935 RESID 77 (P): ----- -0.624 -0.216 -0.020 -1.161 ----- RESID 78 (K): 2.995 -0.473 -0.191 3.301 -0.732 0.229 RESID 79 (E): 2.169 -0.534 0.259 1.254 0.367 -0.168 RESID 80 (T): 0.272 -0.158 ----- -0.848 -0.864 1.478 RESID 81 (P): ----- -0.203 -0.350 0.844 -0.478 ----- RESID 82 (G): 3.084 ----- 0.737 0.331 ----- 0.736 RESID 83 (Q): 2.331 -0.234 0.285 0.829 -0.840 0.442 RESID 84 (H): 5.817 -0.448 1.117 1.625 -1.489 0.569 RESID 85 (F): 4.268 0.210 -0.717 -0.723 -0.838 0.532 RESID 86 (E): 1.846 -0.123 -0.731 -0.786 -0.282 0.942 RESID 87 (G): 0.177 ----- 2.001 0.327 ----- -0.141 RESID 88 (L): -0.124 -0.261 -0.711 0.289 -1.154 0.417 RESID 89 (N): -2.991 -0.118 0.472 -0.128 -1.403 0.131 RESID 90 (M): 0.486 0.050 -0.321 -1.264 -1.185 -0.040 RESID 91 (L): 0.059 -0.196 1.179 0.360 0.229 -0.665 RESID 92 (T): -0.863 0.018 0.113 -0.550 0.701 0.009 RESID 93 (A): -0.172 -0.503 -0.081 1.439 -0.524 0.106 RESID 94 (L): 1.730 -0.216 1.006 0.532 0.531 0.080 RESID 95 (L): -2.027 -0.173 -1.278 0.935 1.105 -0.187 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 88 Average Difference: -0.153 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 101 Average Difference: 0.044 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 88 Average Difference: 0.313 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 94 Average Difference: 0.076 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 87 Average Difference: -0.198 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 88 Average Difference: -0.079 +/- 0.544 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 123.485 -0.315 RESID 2 (L): HA 4.588 4.588 4.775 -0.187 RESID 2 (L): C 176.260 176.260 176.374 -0.114 RESID 2 (L): CA 53.730 53.730 54.558 -0.828 RESID 2 (L): CB 44.290 44.290 43.410 0.880 RESID 2 (L): H 8.690 8.690 8.121 0.569 RESID 3 (T): N 120.960 120.960 118.261 2.699 RESID 3 (T): HA 5.193 5.193 4.565 0.628 RESID 3 (T): CA 59.990 59.990 60.547 -0.557 RESID 3 (T): CB 69.950 69.950 69.571 0.379 RESID 3 (T): H 8.850 8.850 8.301 0.549 RESID 4 (P): HA 4.718 4.718 4.273 0.445 RESID 4 (P): C 175.870 175.870 176.450 -0.580 RESID 4 (P): CA 62.080 62.080 62.613 -0.533 RESID 4 (P): CB 31.950 31.950 32.228 -0.278 RESID 5 (A): N 122.560 122.560 126.017 -3.457 RESID 5 (A): HA 4.348 4.348 4.283 0.065 RESID 5 (A): C 176.360 176.360 176.908 -0.548 RESID 5 (A): CA 52.280 52.280 51.394 0.886 RESID 5 (A): CB 18.880 18.880 17.181 1.699 RESID 5 (A): H 8.400 8.400 8.341 0.059 RESID 6 (F): N 115.160 115.160 119.294 -4.134 RESID 6 (F): HA 5.537 5.537 4.445 1.092 RESID 6 (F): C 172.590 172.590 174.827 -2.237 RESID 6 (F): CA 55.430 55.430 56.912 -1.482 RESID 6 (F): CB 42.240 42.240 39.424 2.816 RESID 6 (F): H 7.740 7.740 7.926 -0.186 RESID 7 (D): N 118.960 118.960 119.517 -0.557 RESID 7 (D): HA 4.813 4.813 4.790 0.023 RESID 7 (D): C 174.530 174.530 173.699 0.831 RESID 7 (D): CA 53.370 53.370 53.423 -0.053 RESID 7 (D): CB 45.380 45.380 44.195 1.185 RESID 7 (D): H 8.910 8.910 8.681 0.228 RESID 8 (L): N 123.470 123.470 122.643 0.827 RESID 8 (L): HA 5.284 5.284 4.638 0.646 RESID 8 (L): C 175.420 175.420 176.354 -0.934 RESID 8 (L): CA 53.850 53.850 53.843 0.007 RESID 8 (L): CB 45.620 45.620 44.077 1.544 RESID 8 (L): H 8.750 8.750 8.369 0.381 RESID 9 (S): N 115.920 115.920 118.087 -2.167 RESID 9 (S): HA 4.486 4.486 4.759 -0.273 RESID 9 (S): C 171.680 171.680 172.707 -1.027 RESID 9 (S): CA 57.000 57.000 57.737 -0.737 RESID 9 (S): CB 65.590 65.590 65.403 0.187 RESID 9 (S): H 8.860 8.860 8.698 0.162 RESID 10 (Q): N 115.230 115.230 122.760 -7.530 RESID 10 (Q): HA 5.375 5.375 4.468 0.907 RESID 10 (Q): C 172.130 172.130 173.199 -1.069 RESID 10 (Q): CA 54.270 54.270 54.056 0.214 RESID 10 (Q): CB 32.990 32.990 31.560 1.430 RESID 10 (Q): H 8.800 8.800 8.350 0.450 RESID 11 (D): N 124.270 124.270 122.316 1.954 RESID 11 (D): HA 4.768 4.768 5.434 -0.666 RESID 11 (D): CA 52.530 52.530 50.914 1.616 RESID 11 (D): CB 42.200 42.200 44.324 -2.124 RESID 11 (D): H 8.680 8.680 8.863 -0.183 RESID 12 (P): HA 4.050 4.050 4.574 -0.524 RESID 12 (P): C 175.290 175.290 175.884 -0.594 RESID 12 (P): CA 66.920 66.920 64.644 2.276 RESID 12 (P): CB 31.950 31.950 32.215 -0.265 RESID 13 (D): N 110.550 110.550 115.221 -4.671 RESID 13 (D): HA 4.632 4.632 4.703 -0.071 RESID 13 (D): C 176.480 176.480 174.115 2.365 RESID 13 (D): CA 54.940 54.940 53.975 0.965 RESID 13 (D): CB 44.410 44.410 43.258 1.152 RESID 13 (D): H 7.990 7.990 8.502 -0.512 RESID 14 (F): N 118.880 118.880 115.737 3.143 RESID 14 (F): HA 5.049 5.049 4.750 0.299 RESID 14 (F): C 174.690 174.690 173.004 1.686 RESID 14 (F): CA 57.600 57.600 57.335 0.265 RESID 14 (F): CB 42.960 42.960 43.087 -0.128 RESID 14 (F): H 8.390 8.390 7.835 0.555 RESID 15 (L): N 123.990 123.990 121.611 2.379 RESID 15 (L): HA 4.613 4.613 4.644 -0.031 RESID 15 (L): C 174.780 174.780 174.777 0.003 RESID 15 (L): CA 53.250 53.250 53.981 -0.731 RESID 15 (L): CB 45.020 45.020 44.276 0.744 RESID 15 (L): H 9.200 9.200 8.935 0.265 RESID 16 (T): N 122.960 122.960 124.010 -1.050 RESID 16 (T): HA 4.849 4.849 5.039 -0.190 RESID 16 (T): C 172.810 172.810 173.766 -0.956 RESID 16 (T): CA 62.690 62.690 61.315 1.375 RESID 16 (T): CB 69.340 69.340 70.765 -1.425 RESID 16 (T): H 9.000 9.000 8.949 0.051 RESID 17 (I): N 126.630 126.630 123.775 2.855 RESID 17 (I): HA 4.439 4.439 4.145 0.294 RESID 17 (I): C 172.580 172.580 173.606 -1.026 RESID 17 (I): CA 60.030 60.030 59.514 0.516 RESID 17 (I): CB 39.450 39.450 40.897 -1.447 RESID 17 (I): H 8.680 8.680 8.076 0.604 RESID 18 (A): N 130.190 130.190 126.290 3.900 RESID 18 (A): HA 5.215 5.215 5.406 -0.191 RESID 18 (A): C 176.660 176.660 175.975 0.685 RESID 18 (A): CA 49.980 49.980 50.017 -0.037 RESID 18 (A): CB 20.570 20.570 21.590 -1.020 RESID 18 (A): H 8.490 8.490 8.441 0.049 RESID 19 (I): N 124.920 124.920 123.689 1.231 RESID 19 (I): HA 4.307 4.307 4.380 -0.073 RESID 19 (I): C 174.710 174.710 174.780 -0.070 RESID 19 (I): CA 60.990 60.990 60.187 0.804 RESID 19 (I): CB 40.900 40.900 41.083 -0.183 RESID 19 (I): H 9.590 9.590 8.642 0.948 RESID 20 (R): N 128.960 128.960 127.407 1.553 RESID 20 (R): HA 4.642 4.642 4.645 -0.003 RESID 20 (R): C 174.890 174.890 175.443 -0.553 RESID 20 (R): CA 56.030 56.030 55.609 0.421 RESID 20 (R): CB 29.530 29.530 31.244 -1.714 RESID 20 (R): H 8.600 8.600 8.763 -0.163 RESID 21 (V): N 120.400 120.400 122.424 -2.024 RESID 21 (V): HA 4.010 4.010 4.382 -0.372 RESID 21 (V): C 174.950 174.950 175.602 -0.652 RESID 21 (V): CA 59.420 59.420 59.534 -0.114 RESID 21 (V): CB 33.280 33.280 30.872 2.408 RESID 21 (V): H 8.020 8.020 8.607 -0.587 RESID 22 (S): N 118.050 118.050 124.017 -5.967 RESID 22 (S): HA 4.540 4.540 4.196 0.344 RESID 22 (S): C 174.110 174.110 175.892 -1.782 RESID 22 (S): CA 59.540 59.540 60.773 -1.233 RESID 22 (S): CB 63.600 63.600 63.235 0.365 RESID 22 (S): H 7.770 7.770 8.017 -0.247 RESID 23 (Y): N 120.870 120.870 121.161 -0.291 RESID 23 (Y): HA 4.493 4.493 4.329 0.164 RESID 23 (Y): C 175.310 175.310 176.418 -1.108 RESID 23 (Y): CA 58.210 58.210 59.895 -1.685 RESID 23 (Y): CB 37.880 37.880 38.570 -0.690 RESID 23 (Y): H 8.300 8.300 8.658 -0.358 RESID 24 (A): N 122.670 122.670 118.168 4.502 RESID 24 (A): HA 4.303 4.303 4.083 0.220 RESID 24 (A): C 177.160 177.160 177.219 -0.059 RESID 24 (A): CA 52.520 52.520 52.346 0.174 RESID 24 (A): CB 19.730 19.730 17.859 1.871 RESID 24 (A): H 7.910 7.910 8.688 -0.778 RESID 25 (R): N 119.060 119.060 119.075 -0.015 RESID 25 (R): HA 4.346 4.346 4.122 0.224 RESID 25 (R): C 175.830 175.830 176.086 -0.256 RESID 25 (R): CA 55.550 55.550 57.931 -2.381 RESID 25 (R): CB 30.500 30.500 30.497 0.003 RESID 25 (R): H 8.220 8.220 8.543 -0.323 RESID 26 (V): N 118.660 118.660 116.735 1.925 RESID 26 (V): HA 3.454 3.454 4.000 -0.546 RESID 26 (V): C 175.700 175.700 176.133 -0.433 RESID 26 (V): CA 61.960 61.960 63.513 -1.553 RESID 26 (V): CB 32.800 32.800 32.485 0.315 RESID 26 (V): H 7.650 7.650 7.939 -0.289 RESID 27 (S): N 116.090 116.090 119.867 -3.777 RESID 27 (S): HA 4.183 4.183 4.265 -0.082 RESID 27 (S): C 173.750 173.750 175.317 -1.567 RESID 27 (S): CA 58.570 58.570 60.690 -2.120 RESID 27 (S): CB 63.530 63.530 63.528 0.002 RESID 27 (S): H 8.180 8.180 8.519 -0.339 RESID 28 (E): N 120.070 120.070 120.423 -0.353 RESID 28 (E): HA 4.203 4.203 4.071 0.132 RESID 28 (E): C 174.790 174.790 175.138 -0.348 RESID 28 (E): CA 55.550 55.550 55.542 0.008 RESID 28 (E): CB 30.620 30.620 31.478 -0.858 RESID 28 (E): H 7.400 7.400 7.844 -0.444 RESID 29 (F): N 120.340 120.340 120.194 0.146 RESID 29 (F): HA 4.487 4.487 4.597 -0.110 RESID 29 (F): C 174.580 174.580 175.542 -0.962 RESID 29 (F): CA 55.790 55.790 54.621 1.169 RESID 29 (F): CB 39.690 39.690 40.114 -0.423 RESID 29 (F): H 7.820 7.820 7.912 -0.092 RESID 30 (D): N 123.670 123.670 122.306 1.364 RESID 30 (D): HA 4.817 4.817 4.983 -0.166 RESID 30 (D): C 174.040 174.040 174.628 -0.588 RESID 30 (D): CA 53.850 53.850 53.519 0.331 RESID 30 (D): CB 43.450 43.450 42.938 0.513 RESID 30 (D): H 8.420 8.420 8.005 0.415 RESID 31 (V): N 123.010 123.010 122.128 0.882 RESID 31 (V): HA 4.768 4.768 4.646 0.122 RESID 31 (V): C 173.980 173.980 174.869 -0.889 RESID 31 (V): CA 60.510 60.510 61.615 -1.105 RESID 31 (V): CB 34.730 34.730 33.502 1.228 RESID 31 (V): H 8.270 8.270 8.540 -0.270 RESID 32 (Y): N 127.340 127.340 127.867 -0.527 RESID 32 (Y): HA 4.624 4.624 4.685 -0.061 RESID 32 (Y): C 172.990 172.990 173.979 -0.989 RESID 32 (Y): CA 56.520 56.520 56.545 -0.025 RESID 32 (Y): CB 41.870 41.870 41.355 0.515 RESID 32 (Y): H 8.920 8.920 9.088 -0.168 RESID 33 (F): N 121.160 121.160 120.410 0.750 RESID 33 (F): HA 5.106 5.106 5.930 -0.824 RESID 33 (F): C 173.100 173.100 174.527 -1.427 RESID 33 (F): CA 55.310 55.310 55.176 0.134 RESID 33 (F): CB 40.420 40.420 42.253 -1.833 RESID 33 (F): H 7.510 7.510 8.101 -0.591 RESID 34 (E): N 120.460 120.460 123.341 -2.881 RESID 34 (E): HA 4.099 4.099 4.842 -0.743 RESID 34 (E): C 175.700 175.700 176.656 -0.956 RESID 34 (E): CA 56.640 56.640 55.428 1.212 RESID 34 (E): CB 31.340 31.340 31.826 -0.486 RESID 34 (E): H 8.190 8.190 8.449 -0.259 RESID 35 (G): N 117.400 117.400 116.418 0.982 RESID 35 (G): C 173.120 173.120 174.809 -1.689 RESID 35 (G): CA 47.680 47.680 47.337 0.343 RESID 35 (G): H 9.240 9.240 9.161 0.079 RESID 36 (S): N 122.510 122.510 117.571 4.939 RESID 36 (S): HA 4.795 4.795 4.783 0.012 RESID 36 (S): C 172.680 172.680 172.508 0.172 RESID 36 (S): CA 57.360 57.360 58.111 -0.751 RESID 36 (S): CB 64.500 64.500 65.008 -0.508 RESID 36 (S): H 8.930 8.930 8.433 0.497 RESID 37 (D): N 123.120 123.120 123.778 -0.658 RESID 37 (D): HA 5.192 5.192 5.089 0.103 RESID 37 (D): C 174.170 174.170 174.388 -0.218 RESID 37 (D): CA 54.340 54.340 53.587 0.753 RESID 37 (D): CB 43.810 43.810 42.305 1.505 RESID 37 (D): H 8.600 8.600 8.158 0.442 RESID 38 (F): N 122.850 122.850 127.562 -4.712 RESID 38 (F): HA 5.053 5.053 5.333 -0.280 RESID 38 (F): C 172.810 172.810 173.474 -0.664 RESID 38 (F): CA 57.000 57.000 56.523 0.477 RESID 38 (F): CB 43.080 43.080 41.648 1.432 RESID 38 (F): H 8.340 8.340 9.268 -0.928 RESID 39 (K): N 126.630 126.630 128.832 -2.202 RESID 39 (K): HA 4.816 4.816 4.705 0.111 RESID 39 (K): C 172.540 172.540 174.049 -1.509 RESID 39 (K): CA 54.890 54.890 54.020 0.869 RESID 39 (K): CB 36.790 36.790 33.668 3.122 RESID 39 (K): H 8.690 8.690 9.089 -0.399 RESID 40 (F): N 123.910 123.910 126.434 -2.524 RESID 40 (F): HA 4.923 4.923 5.065 -0.142 RESID 40 (F): C 171.900 171.900 172.629 -0.729 RESID 40 (F): CA 55.910 55.910 54.942 0.968 RESID 40 (F): CB 43.450 43.450 42.368 1.082 RESID 40 (F): H 8.750 8.750 8.745 0.005 RESID 41 (Y): N 126.490 126.490 127.227 -0.737 RESID 41 (Y): HA 4.958 4.958 4.058 0.900 RESID 41 (Y): C 173.070 173.070 173.889 -0.819 RESID 41 (Y): CA 55.670 55.670 54.689 0.981 RESID 41 (Y): CB 41.510 41.510 38.038 3.472 RESID 41 (Y): H 8.450 8.450 7.877 0.573 RESID 42 (A): N 129.720 129.720 125.974 3.746 RESID 42 (A): HA 4.024 4.024 4.801 -0.777 RESID 42 (A): C 174.350 174.350 175.653 -1.303 RESID 42 (A): CA 51.190 51.190 50.737 0.453 RESID 42 (A): CB 20.330 20.330 21.229 -0.899 RESID 42 (A): H 7.970 7.970 8.302 -0.332 RESID 43 (K): N 124.250 124.250 121.800 2.450 RESID 43 (K): HA 3.634 3.634 3.996 -0.362 RESID 43 (K): CA 56.260 56.260 57.484 -1.224 RESID 43 (K): CB 32.860 32.860 29.542 3.318 RESID 43 (K): H 7.850 7.850 8.488 -0.638 RESID 44 (P): HA 4.487 4.487 4.155 0.332 RESID 44 (P): C 173.980 173.980 176.505 -2.525 RESID 44 (P): CA 64.380 64.380 64.469 -0.089 RESID 44 (P): CB 34.010 34.010 31.478 2.532 RESID 45 (Y): N 126.840 126.840 117.392 9.448 RESID 45 (Y): HA 5.274 5.274 4.495 0.779 RESID 45 (Y): C 175.290 175.290 174.698 0.592 RESID 45 (Y): CA 58.330 58.330 58.093 0.237 RESID 45 (Y): CB 40.300 40.300 37.518 2.782 RESID 45 (Y): H 9.360 9.360 7.378 1.982 RESID 46 (F): N 121.470 121.470 123.651 -2.181 RESID 46 (F): HA 5.422 5.422 5.253 0.169 RESID 46 (F): C 173.180 173.180 175.029 -1.849 RESID 46 (F): CA 56.520 56.520 56.636 -0.116 RESID 46 (F): CB 43.930 43.930 42.168 1.762 RESID 46 (F): H 8.870 8.870 8.786 0.084 RESID 47 (L): N 129.700 129.700 127.555 2.145 RESID 47 (L): HA 4.565 4.565 4.741 -0.176 RESID 47 (L): C 171.770 171.770 174.872 -3.102 RESID 47 (L): CA 53.130 53.130 53.963 -0.833 RESID 47 (L): CB 47.560 47.560 44.641 2.919 RESID 47 (L): H 8.850 8.850 9.263 -0.413 RESID 48 (R): N 127.760 127.760 126.143 1.617 RESID 48 (R): HA 5.283 5.283 4.938 0.345 RESID 48 (R): C 174.090 174.090 175.202 -1.112 RESID 48 (R): CA 54.100 54.100 55.383 -1.283 RESID 48 (R): CB 33.160 33.160 31.456 1.704 RESID 48 (R): H 8.620 8.620 8.668 -0.048 RESID 49 (L): N 122.890 122.890 127.599 -4.709 RESID 49 (L): HA 4.855 4.855 4.804 0.051 RESID 49 (L): C 175.880 175.880 175.628 0.252 RESID 49 (L): CA 52.880 52.880 54.040 -1.160 RESID 49 (L): CB 47.800 47.800 46.845 0.955 RESID 49 (L): H 8.970 8.970 9.043 -0.073 RESID 50 (T): N 118.610 118.610 119.292 -0.682 RESID 50 (T): HA 4.862 4.862 4.741 0.121 RESID 50 (T): C 174.610 174.610 174.274 0.336 RESID 50 (T): CA 61.110 61.110 61.728 -0.618 RESID 50 (T): CB 69.220 69.220 69.104 0.116 RESID 50 (T): H 8.670 8.670 8.422 0.248 RESID 51 (L): N 126.300 126.300 127.735 -1.435 RESID 51 (L): HA 4.302 4.302 4.540 -0.238 RESID 51 (L): CA 52.650 52.650 52.200 0.451 RESID 51 (L): CB 41.950 41.950 42.128 -0.178 RESID 51 (L): H 9.540 9.540 8.350 1.190 RESID 52 (P): HA 4.401 4.401 4.295 0.106 RESID 52 (P): C 174.240 174.240 175.276 -1.036 RESID 52 (P): CA 62.690 62.690 62.053 0.637 RESID 52 (P): CB 30.620 30.620 30.157 0.463 RESID 53 (G): N 105.990 105.990 111.049 -5.059 RESID 53 (G): C 170.520 170.520 172.157 -1.637 RESID 53 (G): CA 43.450 43.450 44.839 -1.389 RESID 53 (G): H 6.550 6.550 7.655 -1.105 RESID 54 (R): N 115.660 115.660 119.806 -4.146 RESID 54 (R): HA 4.347 4.347 5.417 -1.070 RESID 54 (R): C 176.940 176.940 175.186 1.754 RESID 54 (R): CA 55.890 55.890 54.283 1.607 RESID 54 (R): CB 32.310 32.310 33.540 -1.230 RESID 54 (R): H 8.210 8.210 8.727 -0.517 RESID 55 (I): N 118.910 118.910 124.203 -5.293 RESID 55 (I): HA 5.003 5.003 4.528 0.475 RESID 55 (I): C 175.310 175.310 175.102 0.208 RESID 55 (I): CA 58.500 58.500 58.716 -0.216 RESID 55 (I): CB 40.950 40.950 39.431 1.519 RESID 55 (I): H 8.640 8.640 8.331 0.309 RESID 56 (V): N 118.140 118.140 125.289 -7.149 RESID 56 (V): HA 4.438 4.438 3.965 0.473 RESID 56 (V): C 172.920 172.920 175.087 -2.167 RESID 56 (V): CA 60.510 60.510 63.474 -2.964 RESID 56 (V): CB 34.850 34.850 32.788 2.062 RESID 56 (V): H 8.330 8.330 7.785 0.545 RESID 57 (E): N 123.300 123.300 126.916 -3.616 RESID 57 (E): HA 4.358 4.358 4.741 -0.383 RESID 57 (E): C 176.350 176.350 175.522 0.828 RESID 57 (E): CA 55.890 55.890 55.941 -0.052 RESID 57 (E): CB 29.880 29.880 31.149 -1.269 RESID 57 (E): H 8.380 8.380 8.773 -0.393 RESID 58 (N): N 121.570 121.570 123.078 -1.508 RESID 58 (N): HA 4.764 4.764 4.778 -0.014 RESID 58 (N): C 176.120 176.120 175.059 1.061 RESID 58 (N): CA 52.760 52.760 54.027 -1.267 RESID 58 (N): CB 38.970 38.970 39.010 -0.040 RESID 58 (N): H 8.360 8.360 8.973 -0.613 RESID 59 (G): N 112.050 112.050 108.547 3.503 RESID 59 (G): C 174.840 174.840 174.489 0.351 RESID 59 (G): CA 45.380 45.380 44.908 0.472 RESID 59 (G): H 9.350 9.350 8.473 0.877 RESID 60 (S): N 115.430 115.430 115.976 -0.546 RESID 60 (S): HA 4.536 4.536 4.717 -0.181 RESID 60 (S): C 174.140 174.140 174.419 -0.279 RESID 60 (S): CA 58.810 58.810 57.834 0.976 RESID 60 (S): CB 64.140 64.140 63.374 0.766 RESID 60 (S): H 8.350 8.350 8.448 -0.098 RESID 61 (E): N 122.950 122.950 120.479 2.471 RESID 61 (E): HA 4.525 4.525 4.467 0.058 RESID 61 (E): C 175.550 175.550 175.569 -0.019 RESID 61 (E): CA 56.520 56.520 55.863 0.657 RESID 61 (E): CB 29.530 29.530 30.295 -0.765 RESID 61 (E): H 8.910 8.910 7.902 1.008 RESID 62 (Q): N 120.280 120.280 118.604 1.676 RESID 62 (Q): HA 4.601 4.601 4.576 0.025 RESID 62 (Q): C 175.700 175.700 174.491 1.209 RESID 62 (Q): CA 55.430 55.430 55.431 -0.001 RESID 62 (Q): CB 31.340 31.340 32.623 -1.283 RESID 62 (Q): H 8.310 8.310 8.182 0.128 RESID 63 (G): N 111.400 111.400 110.544 0.856 RESID 63 (G): C 172.550 172.550 173.257 -0.707 RESID 63 (G): CA 44.690 44.690 44.508 0.182 RESID 63 (G): H 8.880 8.880 8.303 0.577 RESID 64 (S): N 115.080 115.080 117.185 -2.105 RESID 64 (S): HA 4.629 4.629 4.629 0.000 RESID 64 (S): C 171.770 171.770 172.557 -0.787 RESID 64 (S): CA 57.120 57.120 58.041 -0.921 RESID 64 (S): CB 65.230 65.230 65.326 -0.096 RESID 64 (S): H 8.280 8.280 8.741 -0.461 RESID 65 (Y): N 124.640 124.640 126.782 -2.142 RESID 65 (Y): HA 5.198 5.198 5.380 -0.182 RESID 65 (Y): C 173.640 173.640 174.677 -1.037 RESID 65 (Y): CA 55.670 55.670 57.055 -1.385 RESID 65 (Y): CB 40.900 40.900 41.279 -0.379 RESID 65 (Y): H 8.980 8.980 8.552 0.428 RESID 66 (D): N 128.570 128.570 125.732 2.838 RESID 66 (D): HA 4.532 4.532 4.658 -0.126 RESID 66 (D): C 175.340 175.340 174.903 0.437 RESID 66 (D): CA 51.800 51.800 52.736 -0.936 RESID 66 (D): CB 41.510 41.510 43.873 -2.363 RESID 66 (D): H 8.000 8.000 8.198 -0.198 RESID 67 (A): N 127.520 127.520 128.823 -1.303 RESID 67 (A): HA 3.597 3.597 4.135 -0.538 RESID 67 (A): C 178.770 178.770 177.832 0.938 RESID 67 (A): CA 53.850 53.850 54.095 -0.245 RESID 67 (A): CB 18.640 18.640 19.018 -0.379 RESID 67 (A): H 8.460 8.460 8.396 0.064 RESID 68 (D): N 117.850 117.850 118.506 -0.656 RESID 68 (D): HA 4.340 4.340 4.391 -0.051 RESID 68 (D): C 177.780 177.780 177.717 0.063 RESID 68 (D): CA 56.760 56.760 56.324 0.436 RESID 68 (D): CB 40.900 40.900 40.771 0.129 RESID 68 (D): H 7.980 7.980 8.566 -0.586 RESID 69 (K): N 115.790 115.790 116.016 -0.226 RESID 69 (K): HA 4.119 4.119 4.465 -0.346 RESID 69 (K): C 177.130 177.130 176.986 0.144 RESID 69 (K): CA 56.150 56.150 55.970 0.180 RESID 69 (K): CB 34.010 34.010 33.330 0.680 RESID 69 (K): H 7.390 7.390 8.046 -0.656 RESID 70 (G): N 110.040 110.040 109.379 0.661 RESID 70 (G): C 174.040 174.040 173.172 0.868 RESID 70 (G): CA 46.830 46.830 45.371 1.459 RESID 70 (G): H 8.030 8.030 7.773 0.257 RESID 71 (I): N 115.810 115.810 119.237 -3.427 RESID 71 (I): HA 4.861 4.861 4.519 0.342 RESID 71 (I): C 175.520 175.520 174.118 1.402 RESID 71 (I): CA 59.420 59.420 60.948 -1.528 RESID 71 (I): CB 42.240 42.240 41.292 0.948 RESID 71 (I): H 6.990 6.990 8.162 -1.172 RESID 72 (F): N 132.630 132.630 130.442 2.188 RESID 72 (F): HA 5.377 5.377 5.380 -0.003 RESID 72 (F): C 173.310 173.310 173.669 -0.359 RESID 72 (F): CA 56.150 56.150 55.080 1.070 RESID 72 (F): CB 41.630 41.630 42.143 -0.513 RESID 72 (F): H 9.720 9.720 9.215 0.505 RESID 73 (T): N 124.190 124.190 124.117 0.073 RESID 73 (T): HA 5.047 5.047 5.082 -0.035 RESID 73 (T): C 172.660 172.660 172.911 -0.251 RESID 73 (T): CA 61.480 61.480 60.357 1.123 RESID 73 (T): CB 69.950 69.950 70.571 -0.621 RESID 73 (T): H 8.610 8.610 8.948 -0.338 RESID 74 (I): N 125.780 125.780 126.294 -0.514 RESID 74 (I): HA 4.557 4.557 4.943 -0.386 RESID 74 (I): C 171.480 171.480 173.603 -2.123 RESID 74 (I): CA 59.060 59.060 59.184 -0.124 RESID 74 (I): CB 41.510 41.510 41.676 -0.166 RESID 74 (I): H 8.850 8.850 8.109 0.741 RESID 75 (R): N 127.330 127.330 128.290 -0.960 RESID 75 (R): HA 4.859 4.859 4.428 0.431 RESID 75 (R): C 174.790 174.790 174.925 -0.135 RESID 75 (R): CA 54.460 54.460 55.223 -0.763 RESID 75 (R): CB 31.460 31.460 31.255 0.205 RESID 75 (R): H 8.320 8.320 8.840 -0.520 RESID 76 (L): N 125.120 125.120 123.202 1.918 RESID 76 (L): HA 4.819 4.819 4.753 0.066 RESID 76 (L): CA 50.530 50.530 51.688 -1.157 RESID 76 (L): CB 43.070 43.070 44.545 -1.475 RESID 76 (L): H 9.300 9.300 8.179 1.121 RESID 77 (P): HA 4.114 4.114 4.626 -0.512 RESID 77 (P): C 176.430 176.430 176.713 -0.283 RESID 77 (P): CA 62.080 62.080 62.145 -0.064 RESID 77 (P): CB 31.220 31.220 32.269 -1.048 RESID 78 (K): N 122.800 122.800 119.217 3.583 RESID 78 (K): HA 4.062 4.062 4.346 -0.284 RESID 78 (K): C 176.590 176.590 176.600 -0.010 RESID 78 (K): CA 57.730 57.730 54.722 3.008 RESID 78 (K): CB 32.800 32.800 33.196 -0.396 RESID 78 (K): H 7.790 7.790 7.626 0.164 RESID 79 (E): N 124.540 124.540 121.896 2.644 RESID 79 (E): HA 3.689 3.689 4.188 -0.499 RESID 79 (E): C 176.300 176.300 176.276 0.024 RESID 79 (E): CA 59.420 59.420 57.903 1.517 RESID 79 (E): CB 30.500 30.500 30.276 0.224 RESID 79 (E): H 8.520 8.520 8.659 -0.139 RESID 80 (T): N 115.960 115.960 116.929 -0.969 RESID 80 (T): HA 4.485 4.485 4.746 -0.261 RESID 80 (T): CA 59.120 59.120 59.587 -0.467 RESID 80 (T): CB 69.330 69.330 70.297 -0.967 RESID 80 (T): H 9.070 9.070 7.739 1.331 RESID 81 (P): HA 4.070 4.070 4.091 -0.021 RESID 81 (P): C 177.860 177.860 178.223 -0.363 RESID 81 (P): CA 63.900 63.900 63.766 0.134 RESID 81 (P): CB 31.460 31.460 31.738 -0.278 RESID 82 (G): N 113.580 113.580 111.250 2.330 RESID 82 (G): C 174.870 174.870 173.900 0.970 RESID 82 (G): CA 45.140 45.140 44.845 0.295 RESID 82 (G): H 9.150 9.150 8.366 0.784 RESID 83 (Q): N 122.820 122.820 120.914 1.906 RESID 83 (Q): HA 4.159 4.159 4.305 -0.146 RESID 83 (Q): C 175.180 175.180 174.802 0.378 RESID 83 (Q): CA 56.390 56.390 55.496 0.894 RESID 83 (Q): CB 29.410 29.410 29.677 -0.267 RESID 83 (Q): H 7.960 7.960 7.473 0.487 RESID 84 (H): N 131.340 131.340 126.299 5.041 RESID 84 (H): HA 4.299 4.299 4.720 -0.421 RESID 84 (H): C 175.300 175.300 174.247 1.053 RESID 84 (H): CA 56.640 56.640 55.074 1.566 RESID 84 (H): CB 30.980 30.980 32.381 -1.401 RESID 84 (H): H 9.220 9.220 8.621 0.599 RESID 85 (F): N 130.320 130.320 126.774 3.546 RESID 85 (F): HA 4.722 4.722 4.622 0.100 RESID 85 (F): C 174.890 174.890 175.602 -0.712 RESID 85 (F): CA 54.580 54.580 55.487 -0.907 RESID 85 (F): CB 36.430 36.430 37.297 -0.867 RESID 85 (F): H 9.130 9.130 8.561 0.569 RESID 86 (E): N 126.010 126.010 124.065 1.945 RESID 86 (E): HA 4.199 4.199 4.340 -0.141 RESID 86 (E): C 177.000 177.000 177.775 -0.775 RESID 86 (E): CA 55.910 55.910 56.973 -1.063 RESID 86 (E): CB 30.620 30.620 31.079 -0.459 RESID 86 (E): H 8.900 8.900 7.933 0.967 RESID 87 (G): N 108.540 108.540 108.750 -0.210 RESID 87 (G): C 177.370 177.370 175.457 1.913 RESID 87 (G): CA 46.590 46.590 46.260 0.330 RESID 87 (G): H 8.610 8.610 8.786 -0.176 RESID 88 (L): N 119.830 119.830 120.245 -0.415 RESID 88 (L): HA 3.775 3.775 3.943 -0.168 RESID 88 (L): C 177.500 177.500 178.110 -0.610 RESID 88 (L): CA 57.850 57.850 57.406 0.444 RESID 88 (L): CB 40.780 40.780 41.962 -1.182 RESID 88 (L): H 8.370 8.370 7.922 0.448 RESID 89 (N): N 112.390 112.390 112.604 -0.214 RESID 89 (N): HA 4.524 4.524 4.524 0.000 RESID 89 (N): C 175.440 175.440 175.358 0.082 RESID 89 (N): CA 54.340 54.340 54.351 -0.011 RESID 89 (N): CB 37.030 37.030 37.213 -0.183 RESID 89 (N): H 8.470 8.470 8.570 -0.100 RESID 90 (M): N 117.460 117.460 115.557 1.903 RESID 90 (M): HA 4.626 4.626 4.520 0.106 RESID 90 (M): C 176.040 176.040 176.396 -0.356 RESID 90 (M): CA 54.340 54.340 56.465 -2.125 RESID 90 (M): CB 32.550 32.550 33.891 -1.341 RESID 90 (M): H 7.460 7.460 7.260 0.200 RESID 91 (L): N 121.330 121.330 123.656 -2.326 RESID 91 (L): HA 4.277 4.277 4.292 -0.015 RESID 91 (L): C 176.870 176.870 176.116 0.754 RESID 91 (L): CA 56.390 56.390 55.448 0.942 RESID 91 (L): CB 42.480 42.480 42.112 0.368 RESID 91 (L): H 7.280 7.280 7.524 -0.244 RESID 92 (T): N 113.970 113.970 118.555 -4.585 RESID 92 (T): HA 4.582 4.582 4.561 0.021 RESID 92 (T): C 173.180 173.180 173.072 0.108 RESID 92 (T): CA 60.390 60.390 61.004 -0.614 RESID 92 (T): CB 71.160 71.160 71.529 -0.369 RESID 92 (T): H 8.110 8.110 7.970 0.140 RESID 93 (A): N 124.650 124.650 126.950 -2.300 RESID 93 (A): HA 4.245 4.245 4.871 -0.626 RESID 93 (A): C 177.650 177.650 176.868 0.782 RESID 93 (A): CA 52.640 52.640 51.563 1.077 RESID 93 (A): CB 19.670 19.670 19.229 0.441 RESID 93 (A): H 8.430 8.430 8.520 -0.090 RESID 94 (L): N 123.150 123.150 122.468 0.682 RESID 94 (L): HA 4.450 4.450 4.810 -0.360 RESID 94 (L): C 177.420 177.420 176.147 1.273 RESID 94 (L): CA 54.940 54.940 54.264 0.676 RESID 94 (L): CB 42.480 42.480 42.371 0.109 RESID 94 (L): H 8.450 8.450 8.461 -0.011 RESID 95 (L): N 124.390 124.390 125.975 -1.585 RESID 95 (L): HA 4.409 4.409 4.566 -0.157 RESID 95 (L): C 175.990 175.990 177.393 -1.403 RESID 95 (L): CA 55.060 55.060 54.657 0.403 RESID 95 (L): CB 42.360 42.360 41.076 1.284 RESID 95 (L): H 8.380 8.380 8.639 -0.259 N HA C CA CB H RESID 3 (T): 2.699 0.628 ----- -0.557 0.379 0.549 RESID 4 (P): ----- 0.445 -0.580 -0.533 -0.278 ----- RESID 5 (A): -3.457 0.065 -0.548 0.886 1.699 0.059 RESID 6 (F): -4.134 1.092 -2.237 -1.482 2.816 -0.186 RESID 7 (D): -0.557 0.023 0.831 -0.053 1.185 0.228 RESID 8 (L): 0.827 0.646 -0.934 0.007 1.544 0.381 RESID 9 (S): -2.167 -0.273 -1.027 -0.737 0.187 0.162 RESID 10 (Q): -7.530 0.907 -1.069 0.214 1.430 0.450 RESID 11 (D): 1.954 -0.666 ----- 1.616 -2.124 -0.183 RESID 12 (P): ----- -0.524 -0.594 2.276 -0.265 ----- RESID 13 (D): -4.671 -0.071 2.365 0.965 1.152 -0.512 RESID 14 (F): 3.143 0.299 1.686 0.265 -0.128 0.555 RESID 15 (L): 2.379 -0.031 0.003 -0.731 0.744 0.265 RESID 16 (T): -1.050 -0.190 -0.956 1.375 -1.425 0.051 RESID 17 (I): 2.855 0.294 -1.026 0.516 -1.447 0.604 RESID 18 (A): 3.900 -0.191 0.685 -0.037 -1.020 0.049 RESID 19 (I): 1.231 -0.073 -0.070 0.804 -0.183 0.948 RESID 20 (R): 1.553 -0.003 -0.553 0.421 -1.714 -0.163 RESID 21 (V): -2.024 -0.372 -0.652 -0.114 2.408 -0.587 RESID 22 (S): -5.967 0.344 -1.782 -1.233 0.365 -0.247 RESID 23 (Y): -0.291 0.164 -1.108 -1.685 -0.690 -0.358 RESID 24 (A): 4.502 0.220 -0.059 0.174 1.871 -0.778 RESID 25 (R): -0.015 0.224 -0.256 -2.381 0.003 -0.323 RESID 26 (V): 1.925 -0.546 -0.433 -1.553 0.315 -0.289 RESID 27 (S): -3.777 -0.082 -1.567 -2.120 0.002 -0.339 RESID 28 (E): -0.353 0.132 -0.348 0.008 -0.858 -0.444 RESID 29 (F): 0.146 -0.110 -0.962 1.169 -0.423 -0.092 RESID 30 (D): 1.364 -0.166 -0.588 0.331 0.513 0.415 RESID 31 (V): 0.882 0.122 -0.889 -1.105 1.228 -0.270 RESID 32 (Y): -0.527 -0.061 -0.989 -0.025 0.515 -0.168 RESID 33 (F): 0.750 -0.824 -1.427 0.134 -1.833 -0.591 RESID 34 (E): -2.881 -0.743 -0.956 1.212 -0.486 -0.259 RESID 35 (G): 0.982 ----- -1.689 0.343 ----- 0.079 RESID 36 (S): 4.939 0.012 0.172 -0.751 -0.508 0.497 RESID 37 (D): -0.658 0.103 -0.218 0.753 1.505 0.442 RESID 38 (F): -4.712 -0.280 -0.664 0.477 1.432 -0.928 RESID 39 (K): -2.202 0.111 -1.509 0.869 3.122 -0.399 RESID 40 (F): -2.524 -0.142 -0.729 0.968 1.082 0.005 RESID 41 (Y): -0.737 0.900 -0.819 0.981 3.472 0.573 RESID 42 (A): 3.746 -0.777 -1.303 0.453 -0.899 -0.332 RESID 43 (K): 2.450 -0.362 ----- -1.224 3.318 -0.638 RESID 44 (P): ----- 0.332 -2.525 -0.089 2.532 ----- RESID 45 (Y): 9.448 0.779 0.592 0.237 2.782 1.982 RESID 46 (F): -2.181 0.169 -1.849 -0.116 1.762 0.084 RESID 47 (L): 2.145 -0.176 -3.102 -0.833 2.919 -0.413 RESID 48 (R): 1.617 0.345 -1.112 -1.283 1.704 -0.048 RESID 49 (L): -4.709 0.051 0.252 -1.160 0.955 -0.073 RESID 50 (T): -0.682 0.121 0.336 -0.618 0.116 0.248 RESID 51 (L): -1.435 -0.238 ----- 0.451 -0.178 1.190 RESID 52 (P): ----- 0.106 -1.036 0.637 0.463 ----- RESID 53 (G): -5.059 ----- -1.637 -1.389 ----- -1.105 RESID 54 (R): -4.146 -1.070 1.754 1.607 -1.230 -0.517 RESID 55 (I): -5.293 0.475 0.208 -0.216 1.519 0.309 RESID 56 (V): -7.149 0.473 -2.167 -2.964 2.062 0.545 RESID 57 (E): -3.616 -0.383 0.828 -0.052 -1.269 -0.393 RESID 58 (N): -1.508 -0.014 1.061 -1.267 -0.040 -0.613 RESID 59 (G): 3.503 ----- 0.351 0.472 ----- 0.877 RESID 60 (S): -0.546 -0.181 -0.279 0.976 0.766 -0.098 RESID 61 (E): 2.471 0.058 -0.019 0.657 -0.765 1.008 RESID 62 (Q): 1.676 0.025 1.209 -0.001 -1.283 0.128 RESID 63 (G): 0.856 ----- -0.707 0.182 ----- 0.577 RESID 64 (S): -2.105 0.000 -0.787 -0.921 -0.096 -0.461 RESID 65 (Y): -2.142 -0.182 -1.037 -1.385 -0.379 0.428 RESID 66 (D): 2.838 -0.126 0.437 -0.936 -2.363 -0.198 RESID 67 (A): -1.303 -0.538 0.938 -0.245 -0.379 0.064 RESID 68 (D): -0.656 -0.051 0.063 0.436 0.129 -0.586 RESID 69 (K): -0.226 -0.346 0.144 0.180 0.680 -0.656 RESID 70 (G): 0.661 ----- 0.868 1.459 ----- 0.257 RESID 71 (I): -3.427 0.342 1.402 -1.528 0.948 -1.172 RESID 72 (F): 2.188 -0.003 -0.359 1.070 -0.513 0.505 RESID 73 (T): 0.073 -0.035 -0.251 1.123 -0.621 -0.338 RESID 74 (I): -0.514 -0.386 -2.123 -0.124 -0.166 0.741 RESID 75 (R): -0.960 0.431 -0.135 -0.763 0.205 -0.520 RESID 76 (L): 1.918 0.066 ----- -1.157 -1.475 1.121 RESID 77 (P): ----- -0.512 -0.283 -0.064 -1.048 ----- RESID 78 (K): 3.583 -0.284 -0.010 3.008 -0.396 0.164 RESID 79 (E): 2.644 -0.499 0.024 1.517 0.224 -0.139 RESID 80 (T): -0.969 -0.261 ----- -0.467 -0.967 1.331 RESID 81 (P): ----- -0.021 -0.363 0.134 -0.278 ----- RESID 82 (G): 2.330 ----- 0.970 0.295 ----- 0.784 RESID 83 (Q): 1.906 -0.146 0.378 0.894 -0.267 0.487 RESID 84 (H): 5.041 -0.421 1.053 1.566 -1.401 0.599 RESID 85 (F): 3.546 0.100 -0.712 -0.907 -0.867 0.569 RESID 86 (E): 1.945 -0.141 -0.775 -1.063 -0.459 0.967 RESID 87 (G): -0.210 ----- 1.913 0.330 ----- -0.176 RESID 88 (L): -0.415 -0.168 -0.610 0.444 -1.182 0.448 RESID 89 (N): -0.214 0.000 0.082 -0.011 -0.183 -0.100 RESID 90 (M): 1.903 0.106 -0.356 -2.125 -1.341 0.200 RESID 91 (L): -2.326 -0.015 0.754 0.942 0.368 -0.244 RESID 92 (T): -4.585 0.021 0.108 -0.614 -0.369 0.140 RESID 93 (A): -2.300 -0.626 0.782 1.077 0.441 -0.090 RESID 94 (L): 0.682 -0.360 1.273 0.676 0.109 -0.011 RESID 95 (L): -1.585 -0.157 -1.403 0.403 1.284 -0.259 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 88 Average Difference: 0.177 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 101 Average Difference: 0.052 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 88 Average Difference: 0.327 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 94 Average Difference: 0.015 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 87 Average Difference: -0.245 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 88 Average Difference: -0.072 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 122.272 0.898 RESID 2 (L): HA 4.588 4.588 4.919 -0.331 RESID 2 (L): C 176.260 176.260 176.205 0.055 RESID 2 (L): CA 53.730 53.730 53.917 -0.187 RESID 2 (L): CB 44.290 44.290 42.814 1.476 RESID 2 (L): H 8.690 8.690 8.400 0.290 RESID 3 (T): N 120.960 120.960 118.116 2.844 RESID 3 (T): HA 5.193 5.193 4.639 0.554 RESID 3 (T): CA 59.990 59.990 60.608 -0.618 RESID 3 (T): CB 69.950 69.950 68.859 1.091 RESID 3 (T): H 8.850 8.850 8.218 0.632 RESID 4 (P): HA 4.718 4.718 4.455 0.263 RESID 4 (P): C 175.870 175.870 176.545 -0.675 RESID 4 (P): CA 62.080 62.080 62.444 -0.364 RESID 4 (P): CB 31.950 31.950 32.284 -0.334 RESID 5 (A): N 122.560 122.560 125.704 -3.144 RESID 5 (A): HA 4.348 4.348 4.208 0.140 RESID 5 (A): C 176.360 176.360 176.548 -0.188 RESID 5 (A): CA 52.280 52.280 51.570 0.710 RESID 5 (A): CB 18.880 18.880 16.951 1.929 RESID 5 (A): H 8.400 8.400 8.364 0.036 RESID 6 (F): N 115.160 115.160 119.279 -4.119 RESID 6 (F): HA 5.537 5.537 4.729 0.808 RESID 6 (F): C 172.590 172.590 174.808 -2.218 RESID 6 (F): CA 55.430 55.430 55.545 -0.115 RESID 6 (F): CB 42.240 42.240 39.770 2.470 RESID 6 (F): H 7.740 7.740 7.851 -0.111 RESID 7 (D): N 118.960 118.960 119.312 -0.352 RESID 7 (D): HA 4.813 4.813 4.950 -0.137 RESID 7 (D): C 174.530 174.530 174.044 0.486 RESID 7 (D): CA 53.370 53.370 53.331 0.039 RESID 7 (D): CB 45.380 45.380 44.502 0.878 RESID 7 (D): H 8.910 8.910 8.851 0.059 RESID 8 (L): N 123.470 123.470 122.706 0.764 RESID 8 (L): HA 5.284 5.284 4.597 0.687 RESID 8 (L): C 175.420 175.420 176.113 -0.693 RESID 8 (L): CA 53.850 53.850 53.737 0.113 RESID 8 (L): CB 45.620 45.620 43.804 1.816 RESID 8 (L): H 8.750 8.750 8.426 0.324 RESID 9 (S): N 115.920 115.920 117.606 -1.686 RESID 9 (S): HA 4.486 4.486 4.802 -0.316 RESID 9 (S): C 171.680 171.680 173.062 -1.382 RESID 9 (S): CA 57.000 57.000 57.081 -0.081 RESID 9 (S): CB 65.590 65.590 65.081 0.509 RESID 9 (S): H 8.860 8.860 8.705 0.155 RESID 10 (Q): N 115.230 115.230 123.671 -8.441 RESID 10 (Q): HA 5.375 5.375 4.513 0.862 RESID 10 (Q): C 172.130 172.130 173.458 -1.328 RESID 10 (Q): CA 54.270 54.270 54.294 -0.024 RESID 10 (Q): CB 32.990 32.990 31.145 1.845 RESID 10 (Q): H 8.800 8.800 8.444 0.356 RESID 11 (D): N 124.270 124.270 123.104 1.166 RESID 11 (D): HA 4.768 4.768 5.039 -0.271 RESID 11 (D): CA 52.530 52.530 51.233 1.297 RESID 11 (D): CB 42.200 42.200 43.017 -0.817 RESID 11 (D): H 8.680 8.680 8.539 0.141 RESID 12 (P): HA 4.050 4.050 4.370 -0.320 RESID 12 (P): C 175.290 175.290 175.558 -0.268 RESID 12 (P): CA 66.920 66.920 64.563 2.357 RESID 12 (P): CB 31.950 31.950 32.062 -0.112 RESID 13 (D): N 110.550 110.550 115.025 -4.475 RESID 13 (D): HA 4.632 4.632 4.701 -0.069 RESID 13 (D): C 176.480 176.480 174.395 2.085 RESID 13 (D): CA 54.940 54.940 53.513 1.427 RESID 13 (D): CB 44.410 44.410 42.099 2.311 RESID 13 (D): H 7.990 7.990 8.389 -0.399 RESID 14 (F): N 118.880 118.880 116.359 2.521 RESID 14 (F): HA 5.049 5.049 4.819 0.230 RESID 14 (F): C 174.690 174.690 173.288 1.402 RESID 14 (F): CA 57.600 57.600 57.668 -0.068 RESID 14 (F): CB 42.960 42.960 43.304 -0.344 RESID 14 (F): H 8.390 8.390 7.927 0.463 RESID 15 (L): N 123.990 123.990 121.787 2.203 RESID 15 (L): HA 4.613 4.613 4.779 -0.166 RESID 15 (L): C 174.780 174.780 174.800 -0.020 RESID 15 (L): CA 53.250 53.250 54.436 -1.186 RESID 15 (L): CB 45.020 45.020 43.980 1.040 RESID 15 (L): H 9.200 9.200 8.980 0.220 RESID 16 (T): N 122.960 122.960 123.503 -0.543 RESID 16 (T): HA 4.849 4.849 5.000 -0.151 RESID 16 (T): C 172.810 172.810 173.617 -0.807 RESID 16 (T): CA 62.690 62.690 61.541 1.149 RESID 16 (T): CB 69.340 69.340 70.663 -1.323 RESID 16 (T): H 9.000 9.000 8.880 0.120 RESID 17 (I): N 126.630 126.630 122.556 4.074 RESID 17 (I): HA 4.439 4.439 4.273 0.166 RESID 17 (I): C 172.580 172.580 173.510 -0.930 RESID 17 (I): CA 60.030 60.030 59.425 0.605 RESID 17 (I): CB 39.450 39.450 41.678 -2.228 RESID 17 (I): H 8.680 8.680 8.194 0.486 RESID 18 (A): N 130.190 130.190 126.046 4.144 RESID 18 (A): HA 5.215 5.215 5.487 -0.272 RESID 18 (A): C 176.660 176.660 175.837 0.823 RESID 18 (A): CA 49.980 49.980 50.214 -0.234 RESID 18 (A): CB 20.570 20.570 21.882 -1.312 RESID 18 (A): H 8.490 8.490 8.343 0.147 RESID 19 (I): N 124.920 124.920 122.717 2.203 RESID 19 (I): HA 4.307 4.307 4.439 -0.132 RESID 19 (I): C 174.710 174.710 175.046 -0.336 RESID 19 (I): CA 60.990 60.990 59.752 1.238 RESID 19 (I): CB 40.900 40.900 40.690 0.210 RESID 19 (I): H 9.590 9.590 8.134 1.456 RESID 20 (R): N 128.960 128.960 127.554 1.406 RESID 20 (R): HA 4.642 4.642 4.333 0.309 RESID 20 (R): C 174.890 174.890 175.523 -0.633 RESID 20 (R): CA 56.030 56.030 56.749 -0.719 RESID 20 (R): CB 29.530 29.530 30.331 -0.801 RESID 20 (R): H 8.600 8.600 8.681 -0.081 RESID 21 (V): N 120.400 120.400 121.683 -1.283 RESID 21 (V): HA 4.010 4.010 4.216 -0.206 RESID 21 (V): C 174.950 174.950 174.425 0.525 RESID 21 (V): CA 59.420 59.420 60.895 -1.475 RESID 21 (V): CB 33.280 33.280 34.800 -1.520 RESID 21 (V): H 8.020 8.020 7.815 0.205 RESID 22 (S): N 118.050 118.050 121.492 -3.442 RESID 22 (S): HA 4.540 4.540 4.873 -0.333 RESID 22 (S): C 174.110 174.110 176.176 -2.066 RESID 22 (S): CA 59.540 59.540 58.505 1.035 RESID 22 (S): CB 63.600 63.600 64.412 -0.812 RESID 22 (S): H 7.770 7.770 8.529 -0.759 RESID 23 (Y): N 120.870 120.870 121.734 -0.864 RESID 23 (Y): HA 4.493 4.493 4.362 0.131 RESID 23 (Y): C 175.310 175.310 176.061 -0.751 RESID 23 (Y): CA 58.210 58.210 57.871 0.339 RESID 23 (Y): CB 37.880 37.880 38.473 -0.593 RESID 23 (Y): H 8.300 8.300 8.433 -0.133 RESID 24 (A): N 122.670 122.670 120.609 2.061 RESID 24 (A): HA 4.303 4.303 4.076 0.227 RESID 24 (A): C 177.160 177.160 177.920 -0.760 RESID 24 (A): CA 52.520 52.520 52.630 -0.110 RESID 24 (A): CB 19.730 19.730 18.808 0.922 RESID 24 (A): H 7.910 7.910 8.366 -0.456 RESID 25 (R): N 119.060 119.060 123.375 -4.315 RESID 25 (R): HA 4.346 4.346 4.186 0.160 RESID 25 (R): C 175.830 175.830 177.163 -1.333 RESID 25 (R): CA 55.550 55.550 57.992 -2.442 RESID 25 (R): CB 30.500 30.500 31.073 -0.573 RESID 25 (R): H 8.220 8.220 8.513 -0.293 RESID 26 (V): N 118.660 118.660 117.466 1.194 RESID 26 (V): HA 3.454 3.454 3.999 -0.545 RESID 26 (V): C 175.700 175.700 175.907 -0.207 RESID 26 (V): CA 61.960 61.960 62.574 -0.614 RESID 26 (V): CB 32.800 32.800 32.642 0.158 RESID 26 (V): H 7.650 7.650 7.918 -0.268 RESID 27 (S): N 116.090 116.090 118.280 -2.190 RESID 27 (S): HA 4.183 4.183 4.220 -0.037 RESID 27 (S): C 173.750 173.750 174.676 -0.926 RESID 27 (S): CA 58.570 58.570 60.106 -1.536 RESID 27 (S): CB 63.530 63.530 63.340 0.190 RESID 27 (S): H 8.180 8.180 8.428 -0.248 RESID 28 (E): N 120.070 120.070 120.622 -0.552 RESID 28 (E): HA 4.203 4.203 3.984 0.219 RESID 28 (E): C 174.790 174.790 175.261 -0.471 RESID 28 (E): CA 55.550 55.550 55.026 0.524 RESID 28 (E): CB 30.620 30.620 30.735 -0.115 RESID 28 (E): H 7.400 7.400 7.766 -0.366 RESID 29 (F): N 120.340 120.340 121.552 -1.212 RESID 29 (F): HA 4.487 4.487 4.537 -0.050 RESID 29 (F): C 174.580 174.580 175.805 -1.225 RESID 29 (F): CA 55.790 55.790 55.094 0.696 RESID 29 (F): CB 39.690 39.690 39.900 -0.210 RESID 29 (F): H 7.820 7.820 7.722 0.098 RESID 30 (D): N 123.670 123.670 120.562 3.108 RESID 30 (D): HA 4.817 4.817 4.973 -0.156 RESID 30 (D): C 174.040 174.040 175.010 -0.970 RESID 30 (D): CA 53.850 53.850 53.805 0.045 RESID 30 (D): CB 43.450 43.450 42.549 0.901 RESID 30 (D): H 8.420 8.420 8.423 -0.003 RESID 31 (V): N 123.010 123.010 122.774 0.236 RESID 31 (V): HA 4.768 4.768 4.790 -0.022 RESID 31 (V): C 173.980 173.980 175.104 -1.124 RESID 31 (V): CA 60.510 60.510 61.397 -0.887 RESID 31 (V): CB 34.730 34.730 33.050 1.680 RESID 31 (V): H 8.270 8.270 8.598 -0.328 RESID 32 (Y): N 127.340 127.340 128.268 -0.928 RESID 32 (Y): HA 4.624 4.624 4.782 -0.158 RESID 32 (Y): C 172.990 172.990 174.257 -1.267 RESID 32 (Y): CA 56.520 56.520 57.204 -0.684 RESID 32 (Y): CB 41.870 41.870 40.371 1.499 RESID 32 (Y): H 8.920 8.920 9.116 -0.196 RESID 33 (F): N 121.160 121.160 122.537 -1.377 RESID 33 (F): HA 5.106 5.106 6.029 -0.923 RESID 33 (F): C 173.100 173.100 174.536 -1.436 RESID 33 (F): CA 55.310 55.310 55.060 0.250 RESID 33 (F): CB 40.420 40.420 41.877 -1.457 RESID 33 (F): H 7.510 7.510 8.630 -1.120 RESID 34 (E): N 120.460 120.460 125.449 -4.989 RESID 34 (E): HA 4.099 4.099 4.560 -0.461 RESID 34 (E): C 175.700 175.700 176.365 -0.665 RESID 34 (E): CA 56.640 56.640 55.709 0.931 RESID 34 (E): CB 31.340 31.340 32.933 -1.593 RESID 34 (E): H 8.190 8.190 8.593 -0.403 RESID 35 (G): N 117.400 117.400 115.848 1.552 RESID 35 (G): C 173.120 173.120 174.500 -1.380 RESID 35 (G): CA 47.680 47.680 47.436 0.244 RESID 35 (G): H 9.240 9.240 9.032 0.208 RESID 36 (S): N 122.510 122.510 116.890 5.620 RESID 36 (S): HA 4.795 4.795 4.726 0.069 RESID 36 (S): C 172.680 172.680 172.419 0.261 RESID 36 (S): CA 57.360 57.360 57.482 -0.122 RESID 36 (S): CB 64.500 64.500 64.897 -0.397 RESID 36 (S): H 8.930 8.930 8.516 0.414 RESID 37 (D): N 123.120 123.120 123.016 0.104 RESID 37 (D): HA 5.192 5.192 5.171 0.021 RESID 37 (D): C 174.170 174.170 173.792 0.378 RESID 37 (D): CA 54.340 54.340 53.604 0.736 RESID 37 (D): CB 43.810 43.810 44.405 -0.595 RESID 37 (D): H 8.600 8.600 8.057 0.543 RESID 38 (F): N 122.850 122.850 127.138 -4.288 RESID 38 (F): HA 5.053 5.053 5.580 -0.527 RESID 38 (F): C 172.810 172.810 173.112 -0.302 RESID 38 (F): CA 57.000 57.000 56.022 0.978 RESID 38 (F): CB 43.080 43.080 42.554 0.526 RESID 38 (F): H 8.340 8.340 9.292 -0.952 RESID 39 (K): N 126.630 126.630 128.660 -2.030 RESID 39 (K): HA 4.816 4.816 5.222 -0.406 RESID 39 (K): C 172.540 172.540 174.144 -1.604 RESID 39 (K): CA 54.890 54.890 53.726 1.164 RESID 39 (K): CB 36.790 36.790 34.636 2.154 RESID 39 (K): H 8.690 8.690 8.893 -0.203 RESID 40 (F): N 123.910 123.910 126.251 -2.341 RESID 40 (F): HA 4.923 4.923 5.050 -0.127 RESID 40 (F): C 171.900 171.900 173.015 -1.115 RESID 40 (F): CA 55.910 55.910 55.086 0.825 RESID 40 (F): CB 43.450 43.450 42.016 1.434 RESID 40 (F): H 8.750 8.750 8.707 0.043 RESID 41 (Y): N 126.490 126.490 126.745 -0.255 RESID 41 (Y): HA 4.958 4.958 4.615 0.343 RESID 41 (Y): C 173.070 173.070 174.224 -1.154 RESID 41 (Y): CA 55.670 55.670 54.807 0.862 RESID 41 (Y): CB 41.510 41.510 38.283 3.227 RESID 41 (Y): H 8.450 8.450 8.438 0.012 RESID 42 (A): N 129.720 129.720 125.256 4.464 RESID 42 (A): HA 4.024 4.024 4.669 -0.645 RESID 42 (A): C 174.350 174.350 176.238 -1.888 RESID 42 (A): CA 51.190 51.190 50.456 0.734 RESID 42 (A): CB 20.330 20.330 19.807 0.523 RESID 42 (A): H 7.970 7.970 8.211 -0.241 RESID 43 (K): N 124.250 124.250 118.495 5.755 RESID 43 (K): HA 3.634 3.634 4.120 -0.486 RESID 43 (K): CA 56.260 56.260 58.113 -1.853 RESID 43 (K): CB 32.860 32.860 29.164 3.696 RESID 43 (K): H 7.850 7.850 8.257 -0.407 RESID 44 (P): HA 4.487 4.487 4.408 0.079 RESID 44 (P): C 173.980 173.980 175.741 -1.761 RESID 44 (P): CA 64.380 64.380 64.135 0.245 RESID 44 (P): CB 34.010 34.010 31.769 2.241 RESID 45 (Y): N 126.840 126.840 119.191 7.649 RESID 45 (Y): HA 5.274 5.274 4.718 0.556 RESID 45 (Y): C 175.290 175.290 174.480 0.810 RESID 45 (Y): CA 58.330 58.330 56.271 2.059 RESID 45 (Y): CB 40.300 40.300 37.505 2.795 RESID 45 (Y): H 9.360 9.360 7.619 1.741 RESID 46 (F): N 121.470 121.470 124.638 -3.168 RESID 46 (F): HA 5.422 5.422 5.286 0.136 RESID 46 (F): C 173.180 173.180 174.874 -1.694 RESID 46 (F): CA 56.520 56.520 57.170 -0.650 RESID 46 (F): CB 43.930 43.930 41.145 2.785 RESID 46 (F): H 8.870 8.870 8.906 -0.036 RESID 47 (L): N 129.700 129.700 129.086 0.614 RESID 47 (L): HA 4.565 4.565 4.764 -0.199 RESID 47 (L): C 171.770 171.770 174.703 -2.933 RESID 47 (L): CA 53.130 53.130 53.912 -0.782 RESID 47 (L): CB 47.560 47.560 44.481 3.079 RESID 47 (L): H 8.850 8.850 8.801 0.049 RESID 48 (R): N 127.760 127.760 128.101 -0.341 RESID 48 (R): HA 5.283 5.283 5.224 0.058 RESID 48 (R): C 174.090 174.090 174.809 -0.719 RESID 48 (R): CA 54.100 54.100 55.015 -0.915 RESID 48 (R): CB 33.160 33.160 31.462 1.698 RESID 48 (R): H 8.620 8.620 8.669 -0.049 RESID 49 (L): N 122.890 122.890 129.145 -6.255 RESID 49 (L): HA 4.855 4.855 4.787 0.068 RESID 49 (L): C 175.880 175.880 175.498 0.382 RESID 49 (L): CA 52.880 52.880 54.092 -1.212 RESID 49 (L): CB 47.800 47.800 45.835 1.965 RESID 49 (L): H 8.970 8.970 9.285 -0.315 RESID 50 (T): N 118.610 118.610 119.481 -0.871 RESID 50 (T): HA 4.862 4.862 4.827 0.035 RESID 50 (T): C 174.610 174.610 174.596 0.014 RESID 50 (T): CA 61.110 61.110 61.395 -0.285 RESID 50 (T): CB 69.220 69.220 68.767 0.453 RESID 50 (T): H 8.670 8.670 8.470 0.200 RESID 51 (L): N 126.300 126.300 129.246 -2.946 RESID 51 (L): HA 4.302 4.302 4.281 0.021 RESID 51 (L): CA 52.650 52.650 53.578 -0.928 RESID 51 (L): CB 41.950 41.950 41.474 0.476 RESID 51 (L): H 9.540 9.540 7.991 1.549 RESID 52 (P): HA 4.401 4.401 4.194 0.207 RESID 52 (P): C 174.240 174.240 176.550 -2.310 RESID 52 (P): CA 62.690 62.690 63.770 -1.080 RESID 52 (P): CB 30.620 30.620 32.039 -1.419 RESID 53 (G): N 105.990 105.990 104.257 1.733 RESID 53 (G): C 170.520 170.520 172.811 -2.291 RESID 53 (G): CA 43.450 43.450 43.996 -0.546 RESID 53 (G): H 6.550 6.550 6.456 0.094 RESID 54 (R): N 115.660 115.660 118.798 -3.138 RESID 54 (R): HA 4.347 4.347 5.074 -0.727 RESID 54 (R): C 176.940 176.940 175.170 1.770 RESID 54 (R): CA 55.890 55.890 55.072 0.818 RESID 54 (R): CB 32.310 32.310 34.011 -1.701 RESID 54 (R): H 8.210 8.210 8.317 -0.107 RESID 55 (I): N 118.910 118.910 123.313 -4.403 RESID 55 (I): HA 5.003 5.003 4.656 0.347 RESID 55 (I): C 175.310 175.310 174.967 0.343 RESID 55 (I): CA 58.500 58.500 58.287 0.213 RESID 55 (I): CB 40.950 40.950 40.073 0.877 RESID 55 (I): H 8.640 8.640 9.087 -0.447 RESID 56 (V): N 118.140 118.140 125.553 -7.413 RESID 56 (V): HA 4.438 4.438 3.918 0.520 RESID 56 (V): C 172.920 172.920 175.276 -2.356 RESID 56 (V): CA 60.510 60.510 63.593 -3.083 RESID 56 (V): CB 34.850 34.850 32.758 2.092 RESID 56 (V): H 8.330 8.330 7.931 0.399 RESID 57 (E): N 123.300 123.300 129.246 -5.946 RESID 57 (E): HA 4.358 4.358 4.776 -0.418 RESID 57 (E): C 176.350 176.350 175.103 1.247 RESID 57 (E): CA 55.890 55.890 56.240 -0.351 RESID 57 (E): CB 29.880 29.880 30.785 -0.905 RESID 57 (E): H 8.380 8.380 8.771 -0.391 RESID 58 (N): N 121.570 121.570 123.713 -2.143 RESID 58 (N): HA 4.764 4.764 4.779 -0.015 RESID 58 (N): C 176.120 176.120 174.691 1.429 RESID 58 (N): CA 52.760 52.760 54.049 -1.289 RESID 58 (N): CB 38.970 38.970 39.293 -0.323 RESID 58 (N): H 8.360 8.360 9.078 -0.718 RESID 59 (G): N 112.050 112.050 107.891 4.159 RESID 59 (G): C 174.840 174.840 174.607 0.233 RESID 59 (G): CA 45.380 45.380 45.104 0.276 RESID 59 (G): H 9.350 9.350 8.620 0.730 RESID 60 (S): N 115.430 115.430 115.826 -0.396 RESID 60 (S): HA 4.536 4.536 4.677 -0.141 RESID 60 (S): C 174.140 174.140 174.882 -0.742 RESID 60 (S): CA 58.810 58.810 57.519 1.291 RESID 60 (S): CB 64.140 64.140 63.362 0.778 RESID 60 (S): H 8.350 8.350 8.352 -0.002 RESID 61 (E): N 122.950 122.950 120.220 2.730 RESID 61 (E): HA 4.525 4.525 4.350 0.175 RESID 61 (E): C 175.550 175.550 175.429 0.121 RESID 61 (E): CA 56.520 56.520 55.961 0.559 RESID 61 (E): CB 29.530 29.530 30.188 -0.658 RESID 61 (E): H 8.910 8.910 7.801 1.109 RESID 62 (Q): N 120.280 120.280 118.076 2.204 RESID 62 (Q): HA 4.601 4.601 4.564 0.037 RESID 62 (Q): C 175.700 175.700 174.246 1.454 RESID 62 (Q): CA 55.430 55.430 55.175 0.255 RESID 62 (Q): CB 31.340 31.340 32.947 -1.607 RESID 62 (Q): H 8.310 8.310 8.129 0.181 RESID 63 (G): N 111.400 111.400 109.115 2.285 RESID 63 (G): C 172.550 172.550 173.091 -0.541 RESID 63 (G): CA 44.690 44.690 44.915 -0.225 RESID 63 (G): H 8.880 8.880 8.231 0.649 RESID 64 (S): N 115.080 115.080 115.844 -0.764 RESID 64 (S): HA 4.629 4.629 4.739 -0.110 RESID 64 (S): C 171.770 171.770 172.684 -0.914 RESID 64 (S): CA 57.120 57.120 58.357 -1.237 RESID 64 (S): CB 65.230 65.230 65.482 -0.252 RESID 64 (S): H 8.280 8.280 9.056 -0.776 RESID 65 (Y): N 124.640 124.640 127.861 -3.221 RESID 65 (Y): HA 5.198 5.198 5.452 -0.254 RESID 65 (Y): C 173.640 173.640 174.735 -1.095 RESID 65 (Y): CA 55.670 55.670 56.834 -1.164 RESID 65 (Y): CB 40.900 40.900 41.012 -0.112 RESID 65 (Y): H 8.980 8.980 8.623 0.357 RESID 66 (D): N 128.570 128.570 128.845 -0.275 RESID 66 (D): HA 4.532 4.532 4.639 -0.107 RESID 66 (D): C 175.340 175.340 175.270 0.070 RESID 66 (D): CA 51.800 51.800 52.951 -1.151 RESID 66 (D): CB 41.510 41.510 42.410 -0.900 RESID 66 (D): H 8.000 8.000 8.296 -0.296 RESID 67 (A): N 127.520 127.520 129.048 -1.528 RESID 67 (A): HA 3.597 3.597 3.892 -0.295 RESID 67 (A): C 178.770 178.770 178.150 0.620 RESID 67 (A): CA 53.850 53.850 54.478 -0.628 RESID 67 (A): CB 18.640 18.640 18.742 -0.102 RESID 67 (A): H 8.460 8.460 8.415 0.045 RESID 68 (D): N 117.850 117.850 117.856 -0.006 RESID 68 (D): HA 4.340 4.340 4.402 -0.062 RESID 68 (D): C 177.780 177.780 177.452 0.328 RESID 68 (D): CA 56.760 56.760 56.764 -0.005 RESID 68 (D): CB 40.900 40.900 40.636 0.264 RESID 68 (D): H 7.980 7.980 8.497 -0.517 RESID 69 (K): N 115.790 115.790 117.672 -1.882 RESID 69 (K): HA 4.119 4.119 4.205 -0.086 RESID 69 (K): C 177.130 177.130 177.061 0.069 RESID 69 (K): CA 56.150 56.150 56.539 -0.389 RESID 69 (K): CB 34.010 34.010 33.097 0.913 RESID 69 (K): H 7.390 7.390 7.912 -0.522 RESID 70 (G): N 110.040 110.040 108.195 1.845 RESID 70 (G): C 174.040 174.040 173.548 0.492 RESID 70 (G): CA 46.830 46.830 45.590 1.240 RESID 70 (G): H 8.030 8.030 8.042 -0.012 RESID 71 (I): N 115.810 115.810 117.119 -1.309 RESID 71 (I): HA 4.861 4.861 4.674 0.187 RESID 71 (I): C 175.520 175.520 173.709 1.811 RESID 71 (I): CA 59.420 59.420 58.701 0.719 RESID 71 (I): CB 42.240 42.240 41.164 1.076 RESID 71 (I): H 6.990 6.990 7.788 -0.798 RESID 72 (F): N 132.630 132.630 126.238 6.392 RESID 72 (F): HA 5.377 5.377 5.192 0.185 RESID 72 (F): C 173.310 173.310 173.486 -0.176 RESID 72 (F): CA 56.150 56.150 55.808 0.342 RESID 72 (F): CB 41.630 41.630 40.784 0.846 RESID 72 (F): H 9.720 9.720 8.594 1.126 RESID 73 (T): N 124.190 124.190 125.675 -1.485 RESID 73 (T): HA 5.047 5.047 5.003 0.044 RESID 73 (T): C 172.660 172.660 172.398 0.262 RESID 73 (T): CA 61.480 61.480 60.888 0.592 RESID 73 (T): CB 69.950 69.950 70.398 -0.448 RESID 73 (T): H 8.610 8.610 8.854 -0.244 RESID 74 (I): N 125.780 125.780 126.786 -1.006 RESID 74 (I): HA 4.557 4.557 4.729 -0.172 RESID 74 (I): C 171.480 171.480 173.222 -1.742 RESID 74 (I): CA 59.060 59.060 59.630 -0.570 RESID 74 (I): CB 41.510 41.510 41.664 -0.154 RESID 74 (I): H 8.850 8.850 8.173 0.677 RESID 75 (R): N 127.330 127.330 128.044 -0.714 RESID 75 (R): HA 4.859 4.859 4.565 0.294 RESID 75 (R): C 174.790 174.790 174.728 0.062 RESID 75 (R): CA 54.460 54.460 55.157 -0.697 RESID 75 (R): CB 31.460 31.460 32.039 -0.579 RESID 75 (R): H 8.320 8.320 8.572 -0.252 RESID 76 (L): N 125.120 125.120 122.100 3.020 RESID 76 (L): HA 4.819 4.819 4.821 -0.002 RESID 76 (L): CA 50.530 50.530 51.483 -0.953 RESID 76 (L): CB 43.070 43.070 44.344 -1.274 RESID 76 (L): H 9.300 9.300 8.061 1.239 RESID 77 (P): HA 4.114 4.114 4.220 -0.106 RESID 77 (P): C 176.430 176.430 176.644 -0.214 RESID 77 (P): CA 62.080 62.080 62.168 -0.088 RESID 77 (P): CB 31.220 31.220 32.249 -1.029 RESID 78 (K): N 122.800 122.800 120.676 2.124 RESID 78 (K): HA 4.062 4.062 4.313 -0.251 RESID 78 (K): C 176.590 176.590 176.598 -0.008 RESID 78 (K): CA 57.730 57.730 55.321 2.409 RESID 78 (K): CB 32.800 32.800 33.655 -0.855 RESID 78 (K): H 7.790 7.790 7.810 -0.020 RESID 79 (E): N 124.540 124.540 122.786 1.754 RESID 79 (E): HA 3.689 3.689 4.316 -0.627 RESID 79 (E): C 176.300 176.300 176.496 -0.196 RESID 79 (E): CA 59.420 59.420 57.824 1.596 RESID 79 (E): CB 30.500 30.500 30.349 0.151 RESID 79 (E): H 8.520 8.520 8.737 -0.217 RESID 80 (T): N 115.960 115.960 117.398 -1.438 RESID 80 (T): HA 4.485 4.485 4.763 -0.278 RESID 80 (T): CA 59.120 59.120 59.694 -0.574 RESID 80 (T): CB 69.330 69.330 68.769 0.561 RESID 80 (T): H 9.070 9.070 7.845 1.225 RESID 81 (P): HA 4.070 4.070 3.930 0.140 RESID 81 (P): C 177.860 177.860 178.334 -0.474 RESID 81 (P): CA 63.900 63.900 63.833 0.067 RESID 81 (P): CB 31.460 31.460 31.833 -0.373 RESID 82 (G): N 113.580 113.580 110.963 2.617 RESID 82 (G): C 174.870 174.870 174.170 0.700 RESID 82 (G): CA 45.140 45.140 45.013 0.127 RESID 82 (G): H 9.150 9.150 8.357 0.793 RESID 83 (Q): N 122.820 122.820 120.632 2.188 RESID 83 (Q): HA 4.159 4.159 4.347 -0.188 RESID 83 (Q): C 175.180 175.180 174.582 0.598 RESID 83 (Q): CA 56.390 56.390 55.041 1.349 RESID 83 (Q): CB 29.410 29.410 30.215 -0.805 RESID 83 (Q): H 7.960 7.960 7.486 0.474 RESID 84 (H): N 131.340 131.340 125.510 5.830 RESID 84 (H): HA 4.299 4.299 4.677 -0.378 RESID 84 (H): C 175.300 175.300 173.665 1.635 RESID 84 (H): CA 56.640 56.640 54.186 2.454 RESID 84 (H): CB 30.980 30.980 32.415 -1.435 RESID 84 (H): H 9.220 9.220 8.571 0.649 RESID 85 (F): N 130.320 130.320 126.601 3.719 RESID 85 (F): HA 4.722 4.722 4.460 0.262 RESID 85 (F): C 174.890 174.890 175.075 -0.185 RESID 85 (F): CA 54.580 54.580 55.166 -0.586 RESID 85 (F): CB 36.430 36.430 37.325 -0.895 RESID 85 (F): H 9.130 9.130 8.715 0.415 RESID 86 (E): N 126.010 126.010 123.532 2.478 RESID 86 (E): HA 4.199 4.199 3.906 0.293 RESID 86 (E): C 177.000 177.000 177.499 -0.499 RESID 86 (E): CA 55.910 55.910 56.677 -0.767 RESID 86 (E): CB 30.620 30.620 30.576 0.044 RESID 86 (E): H 8.900 8.900 7.658 1.242 RESID 87 (G): N 108.540 108.540 108.561 -0.021 RESID 87 (G): C 177.370 177.370 175.307 2.063 RESID 87 (G): CA 46.590 46.590 46.211 0.379 RESID 87 (G): H 8.610 8.610 8.754 -0.144 RESID 88 (L): N 119.830 119.830 120.478 -0.648 RESID 88 (L): HA 3.775 3.775 4.001 -0.226 RESID 88 (L): C 177.500 177.500 178.310 -0.810 RESID 88 (L): CA 57.850 57.850 57.512 0.338 RESID 88 (L): CB 40.780 40.780 42.084 -1.304 RESID 88 (L): H 8.370 8.370 7.863 0.507 RESID 89 (N): N 112.390 112.390 115.381 -2.991 RESID 89 (N): HA 4.524 4.524 4.688 -0.164 RESID 89 (N): C 175.440 175.440 175.201 0.239 RESID 89 (N): CA 54.340 54.340 54.376 -0.036 RESID 89 (N): CB 37.030 37.030 38.314 -1.284 RESID 89 (N): H 8.470 8.470 8.314 0.156 RESID 90 (M): N 117.460 117.460 116.964 0.496 RESID 90 (M): HA 4.626 4.626 4.597 0.029 RESID 90 (M): C 176.040 176.040 176.429 -0.389 RESID 90 (M): CA 54.340 54.340 55.211 -0.871 RESID 90 (M): CB 32.550 32.550 33.729 -1.179 RESID 90 (M): H 7.460 7.460 7.503 -0.043 RESID 91 (L): N 121.330 121.330 120.816 0.514 RESID 91 (L): HA 4.277 4.277 4.389 -0.112 RESID 91 (L): C 176.870 176.870 175.787 1.083 RESID 91 (L): CA 56.390 56.390 55.993 0.397 RESID 91 (L): CB 42.480 42.480 42.007 0.473 RESID 91 (L): H 7.280 7.280 8.009 -0.729 RESID 92 (T): N 113.970 113.970 111.580 2.390 RESID 92 (T): HA 4.582 4.582 4.452 0.130 RESID 92 (T): C 173.180 173.180 172.971 0.209 RESID 92 (T): CA 60.390 60.390 60.611 -0.221 RESID 92 (T): CB 71.160 71.160 70.936 0.224 RESID 92 (T): H 8.110 8.110 8.068 0.042 RESID 93 (A): N 124.650 124.650 125.075 -0.425 RESID 93 (A): HA 4.245 4.245 4.672 -0.427 RESID 93 (A): C 177.650 177.650 177.198 0.452 RESID 93 (A): CA 52.640 52.640 52.029 0.611 RESID 93 (A): CB 19.670 19.670 19.128 0.542 RESID 93 (A): H 8.430 8.430 8.342 0.088 RESID 94 (L): N 123.150 123.150 121.464 1.686 RESID 94 (L): HA 4.450 4.450 4.782 -0.332 RESID 94 (L): C 177.420 177.420 176.469 0.951 RESID 94 (L): CA 54.940 54.940 54.258 0.682 RESID 94 (L): CB 42.480 42.480 43.109 -0.629 RESID 94 (L): H 8.450 8.450 8.228 0.222 RESID 95 (L): N 124.390 124.390 125.159 -0.769 RESID 95 (L): HA 4.409 4.409 4.540 -0.131 RESID 95 (L): C 175.990 175.990 177.546 -1.556 RESID 95 (L): CA 55.060 55.060 54.399 0.661 RESID 95 (L): CB 42.360 42.360 40.843 1.517 RESID 95 (L): H 8.380 8.380 8.554 -0.174 N HA C CA CB H RESID 3 (T): 2.844 0.554 ----- -0.618 1.091 0.632 RESID 4 (P): ----- 0.263 -0.675 -0.364 -0.334 ----- RESID 5 (A): -3.144 0.140 -0.188 0.710 1.929 0.036 RESID 6 (F): -4.119 0.808 -2.218 -0.115 2.470 -0.111 RESID 7 (D): -0.352 -0.137 0.486 0.039 0.878 0.059 RESID 8 (L): 0.764 0.687 -0.693 0.113 1.816 0.324 RESID 9 (S): -1.686 -0.316 -1.382 -0.081 0.509 0.155 RESID 10 (Q): -8.441 0.862 -1.328 -0.024 1.845 0.356 RESID 11 (D): 1.166 -0.271 ----- 1.297 -0.817 0.141 RESID 12 (P): ----- -0.320 -0.268 2.357 -0.112 ----- RESID 13 (D): -4.475 -0.069 2.085 1.427 2.311 -0.399 RESID 14 (F): 2.521 0.230 1.402 -0.068 -0.344 0.463 RESID 15 (L): 2.203 -0.166 -0.020 -1.186 1.040 0.220 RESID 16 (T): -0.543 -0.151 -0.807 1.149 -1.323 0.120 RESID 17 (I): 4.074 0.166 -0.930 0.605 -2.228 0.486 RESID 18 (A): 4.144 -0.272 0.823 -0.234 -1.312 0.147 RESID 19 (I): 2.203 -0.132 -0.336 1.238 0.210 1.456 RESID 20 (R): 1.406 0.309 -0.633 -0.719 -0.801 -0.081 RESID 21 (V): -1.283 -0.206 0.525 -1.475 -1.520 0.205 RESID 22 (S): -3.442 -0.333 -2.066 1.035 -0.812 -0.759 RESID 23 (Y): -0.864 0.131 -0.751 0.339 -0.593 -0.133 RESID 24 (A): 2.061 0.227 -0.760 -0.110 0.922 -0.456 RESID 25 (R): -4.315 0.160 -1.333 -2.442 -0.573 -0.293 RESID 26 (V): 1.194 -0.545 -0.207 -0.614 0.158 -0.268 RESID 27 (S): -2.190 -0.037 -0.926 -1.536 0.190 -0.248 RESID 28 (E): -0.552 0.219 -0.471 0.524 -0.115 -0.366 RESID 29 (F): -1.212 -0.050 -1.225 0.696 -0.210 0.098 RESID 30 (D): 3.108 -0.156 -0.970 0.045 0.901 -0.003 RESID 31 (V): 0.236 -0.022 -1.124 -0.887 1.680 -0.328 RESID 32 (Y): -0.928 -0.158 -1.267 -0.684 1.499 -0.196 RESID 33 (F): -1.377 -0.923 -1.436 0.250 -1.457 -1.120 RESID 34 (E): -4.989 -0.461 -0.665 0.931 -1.593 -0.403 RESID 35 (G): 1.552 ----- -1.380 0.244 ----- 0.208 RESID 36 (S): 5.620 0.069 0.261 -0.122 -0.397 0.414 RESID 37 (D): 0.104 0.021 0.378 0.736 -0.595 0.543 RESID 38 (F): -4.288 -0.527 -0.302 0.978 0.526 -0.952 RESID 39 (K): -2.030 -0.406 -1.604 1.164 2.154 -0.203 RESID 40 (F): -2.341 -0.127 -1.115 0.825 1.434 0.043 RESID 41 (Y): -0.255 0.343 -1.154 0.862 3.227 0.012 RESID 42 (A): 4.464 -0.645 -1.888 0.734 0.523 -0.241 RESID 43 (K): 5.755 -0.486 ----- -1.853 3.696 -0.407 RESID 44 (P): ----- 0.079 -1.761 0.245 2.241 ----- RESID 45 (Y): 7.649 0.556 0.810 2.059 2.795 1.741 RESID 46 (F): -3.168 0.136 -1.694 -0.650 2.785 -0.036 RESID 47 (L): 0.614 -0.199 -2.933 -0.782 3.079 0.049 RESID 48 (R): -0.341 0.058 -0.719 -0.915 1.698 -0.049 RESID 49 (L): -6.255 0.068 0.382 -1.212 1.965 -0.315 RESID 50 (T): -0.871 0.035 0.014 -0.285 0.453 0.200 RESID 51 (L): -2.946 0.021 ----- -0.928 0.476 1.549 RESID 52 (P): ----- 0.207 -2.310 -1.080 -1.419 ----- RESID 53 (G): 1.733 ----- -2.291 -0.546 ----- 0.094 RESID 54 (R): -3.138 -0.727 1.770 0.818 -1.701 -0.107 RESID 55 (I): -4.403 0.347 0.343 0.213 0.877 -0.447 RESID 56 (V): -7.413 0.520 -2.356 -3.083 2.092 0.399 RESID 57 (E): -5.946 -0.418 1.247 -0.351 -0.905 -0.391 RESID 58 (N): -2.143 -0.015 1.429 -1.289 -0.323 -0.718 RESID 59 (G): 4.159 ----- 0.233 0.276 ----- 0.730 RESID 60 (S): -0.396 -0.141 -0.742 1.291 0.778 -0.002 RESID 61 (E): 2.730 0.175 0.121 0.559 -0.658 1.109 RESID 62 (Q): 2.204 0.037 1.454 0.255 -1.607 0.181 RESID 63 (G): 2.285 ----- -0.541 -0.225 ----- 0.649 RESID 64 (S): -0.764 -0.110 -0.914 -1.237 -0.252 -0.776 RESID 65 (Y): -3.221 -0.254 -1.095 -1.164 -0.112 0.357 RESID 66 (D): -0.275 -0.107 0.070 -1.151 -0.900 -0.296 RESID 67 (A): -1.528 -0.295 0.620 -0.628 -0.102 0.045 RESID 68 (D): -0.006 -0.062 0.328 -0.005 0.264 -0.517 RESID 69 (K): -1.882 -0.086 0.069 -0.389 0.913 -0.522 RESID 70 (G): 1.845 ----- 0.492 1.240 ----- -0.012 RESID 71 (I): -1.309 0.187 1.811 0.719 1.076 -0.798 RESID 72 (F): 6.392 0.185 -0.176 0.342 0.846 1.126 RESID 73 (T): -1.485 0.044 0.262 0.592 -0.448 -0.244 RESID 74 (I): -1.006 -0.172 -1.742 -0.570 -0.154 0.677 RESID 75 (R): -0.714 0.294 0.062 -0.697 -0.579 -0.252 RESID 76 (L): 3.020 -0.002 ----- -0.953 -1.274 1.239 RESID 77 (P): ----- -0.106 -0.214 -0.088 -1.029 ----- RESID 78 (K): 2.124 -0.251 -0.008 2.409 -0.855 -0.020 RESID 79 (E): 1.754 -0.627 -0.196 1.596 0.151 -0.217 RESID 80 (T): -1.438 -0.278 ----- -0.574 0.561 1.225 RESID 81 (P): ----- 0.140 -0.474 0.067 -0.373 ----- RESID 82 (G): 2.617 ----- 0.700 0.127 ----- 0.793 RESID 83 (Q): 2.188 -0.188 0.598 1.349 -0.805 0.474 RESID 84 (H): 5.830 -0.378 1.635 2.454 -1.435 0.649 RESID 85 (F): 3.719 0.262 -0.185 -0.586 -0.895 0.415 RESID 86 (E): 2.478 0.293 -0.499 -0.767 0.044 1.242 RESID 87 (G): -0.021 ----- 2.063 0.379 ----- -0.144 RESID 88 (L): -0.648 -0.226 -0.810 0.338 -1.304 0.507 RESID 89 (N): -2.991 -0.164 0.239 -0.036 -1.284 0.156 RESID 90 (M): 0.496 0.029 -0.389 -0.871 -1.179 -0.043 RESID 91 (L): 0.514 -0.112 1.083 0.397 0.473 -0.729 RESID 92 (T): 2.390 0.130 0.209 -0.221 0.224 0.042 RESID 93 (A): -0.425 -0.427 0.452 0.611 0.542 0.088 RESID 94 (L): 1.686 -0.332 0.951 0.682 -0.629 0.222 RESID 95 (L): -0.769 -0.131 -1.556 0.661 1.517 -0.174 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 88 Average Difference: 0.041 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 101 Average Difference: 0.058 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 88 Average Difference: 0.321 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 94 Average Difference: -0.036 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 87 Average Difference: -0.264 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 88 Average Difference: -0.098 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 119.484 3.686 RESID 2 (L): HA 4.588 4.588 4.867 -0.279 RESID 2 (L): C 176.260 176.260 176.404 -0.144 RESID 2 (L): CA 53.730 53.730 54.619 -0.889 RESID 2 (L): CB 44.290 44.290 42.744 1.546 RESID 2 (L): H 8.690 8.690 7.942 0.748 RESID 3 (T): N 120.960 120.960 118.447 2.513 RESID 3 (T): HA 5.193 5.193 4.448 0.745 RESID 3 (T): CA 59.990 59.990 60.465 -0.475 RESID 3 (T): CB 69.950 69.950 69.745 0.205 RESID 3 (T): H 8.850 8.850 8.449 0.401 RESID 4 (P): HA 4.718 4.718 4.489 0.229 RESID 4 (P): C 175.870 175.870 176.134 -0.264 RESID 4 (P): CA 62.080 62.080 62.363 -0.283 RESID 4 (P): CB 31.950 31.950 32.236 -0.286 RESID 5 (A): N 122.560 122.560 122.541 0.019 RESID 5 (A): HA 4.348 4.348 4.327 0.021 RESID 5 (A): C 176.360 176.360 176.734 -0.374 RESID 5 (A): CA 52.280 52.280 51.102 1.177 RESID 5 (A): CB 18.880 18.880 16.805 2.075 RESID 5 (A): H 8.400 8.400 8.254 0.146 RESID 6 (F): N 115.160 115.160 118.733 -3.573 RESID 6 (F): HA 5.537 5.537 4.835 0.702 RESID 6 (F): C 172.590 172.590 174.980 -2.390 RESID 6 (F): CA 55.430 55.430 56.555 -1.125 RESID 6 (F): CB 42.240 42.240 40.335 1.905 RESID 6 (F): H 7.740 7.740 7.909 -0.169 RESID 7 (D): N 118.960 118.960 119.041 -0.081 RESID 7 (D): HA 4.813 4.813 4.656 0.157 RESID 7 (D): C 174.530 174.530 173.871 0.659 RESID 7 (D): CA 53.370 53.370 53.416 -0.046 RESID 7 (D): CB 45.380 45.380 44.583 0.797 RESID 7 (D): H 8.910 8.910 8.400 0.510 RESID 8 (L): N 123.470 123.470 121.547 1.923 RESID 8 (L): HA 5.284 5.284 4.589 0.695 RESID 8 (L): C 175.420 175.420 176.184 -0.764 RESID 8 (L): CA 53.850 53.850 53.870 -0.020 RESID 8 (L): CB 45.620 45.620 43.877 1.743 RESID 8 (L): H 8.750 8.750 8.251 0.499 RESID 9 (S): N 115.920 115.920 117.969 -2.049 RESID 9 (S): HA 4.486 4.486 4.830 -0.344 RESID 9 (S): C 171.680 171.680 172.877 -1.197 RESID 9 (S): CA 57.000 57.000 57.075 -0.075 RESID 9 (S): CB 65.590 65.590 66.347 -0.757 RESID 9 (S): H 8.860 8.860 8.532 0.328 RESID 10 (Q): N 115.230 115.230 122.721 -7.491 RESID 10 (Q): HA 5.375 5.375 4.383 0.992 RESID 10 (Q): C 172.130 172.130 173.592 -1.462 RESID 10 (Q): CA 54.270 54.270 54.937 -0.667 RESID 10 (Q): CB 32.990 32.990 31.606 1.384 RESID 10 (Q): H 8.800 8.800 8.384 0.416 RESID 11 (D): N 124.270 124.270 121.349 2.921 RESID 11 (D): HA 4.768 4.768 4.929 -0.161 RESID 11 (D): CA 52.530 52.530 51.017 1.513 RESID 11 (D): CB 42.200 42.200 43.674 -1.474 RESID 11 (D): H 8.680 8.680 8.479 0.201 RESID 12 (P): HA 4.050 4.050 4.335 -0.285 RESID 12 (P): C 175.290 175.290 175.782 -0.492 RESID 12 (P): CA 66.920 66.920 64.429 2.491 RESID 12 (P): CB 31.950 31.950 32.123 -0.173 RESID 13 (D): N 110.550 110.550 115.102 -4.552 RESID 13 (D): HA 4.632 4.632 4.621 0.011 RESID 13 (D): C 176.480 176.480 174.352 2.128 RESID 13 (D): CA 54.940 54.940 53.908 1.032 RESID 13 (D): CB 44.410 44.410 42.342 2.068 RESID 13 (D): H 7.990 7.990 8.388 -0.398 RESID 14 (F): N 118.880 118.880 116.202 2.678 RESID 14 (F): HA 5.049 5.049 4.899 0.150 RESID 14 (F): C 174.690 174.690 173.111 1.579 RESID 14 (F): CA 57.600 57.600 57.483 0.117 RESID 14 (F): CB 42.960 42.960 43.293 -0.333 RESID 14 (F): H 8.390 8.390 7.842 0.548 RESID 15 (L): N 123.990 123.990 121.488 2.502 RESID 15 (L): HA 4.613 4.613 4.690 -0.077 RESID 15 (L): C 174.780 174.780 174.625 0.155 RESID 15 (L): CA 53.250 53.250 54.222 -0.972 RESID 15 (L): CB 45.020 45.020 44.705 0.316 RESID 15 (L): H 9.200 9.200 9.126 0.074 RESID 16 (T): N 122.960 122.960 123.543 -0.583 RESID 16 (T): HA 4.849 4.849 5.041 -0.192 RESID 16 (T): C 172.810 172.810 173.722 -0.912 RESID 16 (T): CA 62.690 62.690 61.123 1.567 RESID 16 (T): CB 69.340 69.340 70.924 -1.584 RESID 16 (T): H 9.000 9.000 8.802 0.198 RESID 17 (I): N 126.630 126.630 121.948 4.682 RESID 17 (I): HA 4.439 4.439 4.266 0.173 RESID 17 (I): C 172.580 172.580 173.550 -0.970 RESID 17 (I): CA 60.030 60.030 59.455 0.575 RESID 17 (I): CB 39.450 39.450 41.795 -2.345 RESID 17 (I): H 8.680 8.680 8.358 0.322 RESID 18 (A): N 130.190 130.190 126.366 3.824 RESID 18 (A): HA 5.215 5.215 5.314 -0.099 RESID 18 (A): C 176.660 176.660 175.722 0.938 RESID 18 (A): CA 49.980 49.980 50.318 -0.338 RESID 18 (A): CB 20.570 20.570 21.470 -0.900 RESID 18 (A): H 8.490 8.490 8.299 0.191 RESID 19 (I): N 124.920 124.920 123.724 1.196 RESID 19 (I): HA 4.307 4.307 4.296 0.011 RESID 19 (I): C 174.710 174.710 174.857 -0.147 RESID 19 (I): CA 60.990 60.990 59.769 1.222 RESID 19 (I): CB 40.900 40.900 40.022 0.878 RESID 19 (I): H 9.590 9.590 8.438 1.152 RESID 20 (R): N 128.960 128.960 128.100 0.860 RESID 20 (R): HA 4.642 4.642 4.414 0.228 RESID 20 (R): C 174.890 174.890 175.188 -0.298 RESID 20 (R): CA 56.030 56.030 56.265 -0.235 RESID 20 (R): CB 29.530 29.530 30.826 -1.296 RESID 20 (R): H 8.600 8.600 8.622 -0.022 RESID 21 (V): N 120.400 120.400 122.733 -2.333 RESID 21 (V): HA 4.010 4.010 4.342 -0.332 RESID 21 (V): C 174.950 174.950 174.427 0.523 RESID 21 (V): CA 59.420 59.420 59.880 -0.460 RESID 21 (V): CB 33.280 33.280 34.345 -1.065 RESID 21 (V): H 8.020 8.020 8.033 -0.013 RESID 22 (S): N 118.050 118.050 120.831 -2.781 RESID 22 (S): HA 4.540 4.540 4.743 -0.203 RESID 22 (S): C 174.110 174.110 175.749 -1.639 RESID 22 (S): CA 59.540 59.540 58.255 1.285 RESID 22 (S): CB 63.600 63.600 63.881 -0.281 RESID 22 (S): H 7.770 7.770 8.281 -0.511 RESID 23 (Y): N 120.870 120.870 122.209 -1.339 RESID 23 (Y): HA 4.493 4.493 4.304 0.189 RESID 23 (Y): C 175.310 175.310 176.252 -0.942 RESID 23 (Y): CA 58.210 58.210 58.936 -0.726 RESID 23 (Y): CB 37.880 37.880 38.278 -0.398 RESID 23 (Y): H 8.300 8.300 8.768 -0.468 RESID 24 (A): N 122.670 122.670 120.047 2.623 RESID 24 (A): HA 4.303 4.303 4.040 0.263 RESID 24 (A): C 177.160 177.160 177.621 -0.461 RESID 24 (A): CA 52.520 52.520 52.675 -0.155 RESID 24 (A): CB 19.730 19.730 18.981 0.749 RESID 24 (A): H 7.910 7.910 8.424 -0.514 RESID 25 (R): N 119.060 119.060 123.032 -3.972 RESID 25 (R): HA 4.346 4.346 4.360 -0.014 RESID 25 (R): C 175.830 175.830 176.050 -0.220 RESID 25 (R): CA 55.550 55.550 56.121 -0.571 RESID 25 (R): CB 30.500 30.500 30.388 0.112 RESID 25 (R): H 8.220 8.220 8.607 -0.387 RESID 26 (V): N 118.660 118.660 113.938 4.722 RESID 26 (V): HA 3.454 3.454 4.444 -0.990 RESID 26 (V): C 175.700 175.700 176.103 -0.403 RESID 26 (V): CA 61.960 61.960 60.577 1.383 RESID 26 (V): CB 32.800 32.800 34.388 -1.588 RESID 26 (V): H 7.650 7.650 7.452 0.198 RESID 27 (S): N 116.090 116.090 119.128 -3.038 RESID 27 (S): HA 4.183 4.183 4.298 -0.115 RESID 27 (S): C 173.750 173.750 175.089 -1.339 RESID 27 (S): CA 58.570 58.570 60.871 -2.301 RESID 27 (S): CB 63.530 63.530 63.494 0.036 RESID 27 (S): H 8.180 8.180 8.756 -0.576 RESID 28 (E): N 120.070 120.070 120.054 0.016 RESID 28 (E): HA 4.203 4.203 4.048 0.155 RESID 28 (E): C 174.790 174.790 175.413 -0.623 RESID 28 (E): CA 55.550 55.550 55.393 0.157 RESID 28 (E): CB 30.620 30.620 31.144 -0.524 RESID 28 (E): H 7.400 7.400 7.790 -0.390 RESID 29 (F): N 120.340 120.340 121.226 -0.886 RESID 29 (F): HA 4.487 4.487 4.665 -0.178 RESID 29 (F): C 174.580 174.580 175.836 -1.256 RESID 29 (F): CA 55.790 55.790 55.137 0.653 RESID 29 (F): CB 39.690 39.690 39.548 0.142 RESID 29 (F): H 7.820 7.820 7.815 0.005 RESID 30 (D): N 123.670 123.670 122.112 1.558 RESID 30 (D): HA 4.817 4.817 4.986 -0.169 RESID 30 (D): C 174.040 174.040 174.530 -0.490 RESID 30 (D): CA 53.850 53.850 53.699 0.151 RESID 30 (D): CB 43.450 43.450 43.488 -0.038 RESID 30 (D): H 8.420 8.420 8.253 0.167 RESID 31 (V): N 123.010 123.010 123.769 -0.759 RESID 31 (V): HA 4.768 4.768 4.850 -0.082 RESID 31 (V): C 173.980 173.980 175.129 -1.149 RESID 31 (V): CA 60.510 60.510 61.534 -1.024 RESID 31 (V): CB 34.730 34.730 33.483 1.247 RESID 31 (V): H 8.270 8.270 8.551 -0.281 RESID 32 (Y): N 127.340 127.340 128.784 -1.444 RESID 32 (Y): HA 4.624 4.624 4.910 -0.286 RESID 32 (Y): C 172.990 172.990 174.468 -1.478 RESID 32 (Y): CA 56.520 56.520 56.868 -0.348 RESID 32 (Y): CB 41.870 41.870 40.292 1.578 RESID 32 (Y): H 8.920 8.920 9.167 -0.247 RESID 33 (F): N 121.160 121.160 121.936 -0.776 RESID 33 (F): HA 5.106 5.106 5.920 -0.814 RESID 33 (F): C 173.100 173.100 174.568 -1.468 RESID 33 (F): CA 55.310 55.310 54.715 0.596 RESID 33 (F): CB 40.420 40.420 41.571 -1.151 RESID 33 (F): H 7.510 7.510 8.930 -1.420 RESID 34 (E): N 120.460 120.460 125.607 -5.147 RESID 34 (E): HA 4.099 4.099 4.595 -0.496 RESID 34 (E): C 175.700 175.700 176.749 -1.049 RESID 34 (E): CA 56.640 56.640 55.634 1.006 RESID 34 (E): CB 31.340 31.340 32.344 -1.004 RESID 34 (E): H 8.190 8.190 8.503 -0.313 RESID 35 (G): N 117.400 117.400 116.556 0.844 RESID 35 (G): C 173.120 173.120 174.792 -1.672 RESID 35 (G): CA 47.680 47.680 47.506 0.174 RESID 35 (G): H 9.240 9.240 8.789 0.451 RESID 36 (S): N 122.510 122.510 116.348 6.162 RESID 36 (S): HA 4.795 4.795 4.758 0.037 RESID 36 (S): C 172.680 172.680 172.536 0.144 RESID 36 (S): CA 57.360 57.360 57.953 -0.593 RESID 36 (S): CB 64.500 64.500 65.041 -0.541 RESID 36 (S): H 8.930 8.930 8.607 0.323 RESID 37 (D): N 123.120 123.120 124.082 -0.962 RESID 37 (D): HA 5.192 5.192 5.093 0.099 RESID 37 (D): C 174.170 174.170 174.149 0.021 RESID 37 (D): CA 54.340 54.340 54.111 0.229 RESID 37 (D): CB 43.810 43.810 43.111 0.699 RESID 37 (D): H 8.600 8.600 8.191 0.409 RESID 38 (F): N 122.850 122.850 128.216 -5.366 RESID 38 (F): HA 5.053 5.053 5.501 -0.448 RESID 38 (F): C 172.810 172.810 173.372 -0.562 RESID 38 (F): CA 57.000 57.000 56.458 0.542 RESID 38 (F): CB 43.080 43.080 41.875 1.205 RESID 38 (F): H 8.340 8.340 8.883 -0.543 RESID 39 (K): N 126.630 126.630 128.577 -1.947 RESID 39 (K): HA 4.816 4.816 5.027 -0.211 RESID 39 (K): C 172.540 172.540 174.422 -1.882 RESID 39 (K): CA 54.890 54.890 54.163 0.727 RESID 39 (K): CB 36.790 36.790 35.241 1.549 RESID 39 (K): H 8.690 8.690 8.983 -0.293 RESID 40 (F): N 123.910 123.910 126.009 -2.099 RESID 40 (F): HA 4.923 4.923 5.409 -0.486 RESID 40 (F): C 171.900 171.900 173.112 -1.212 RESID 40 (F): CA 55.910 55.910 55.551 0.359 RESID 40 (F): CB 43.450 43.450 42.623 0.827 RESID 40 (F): H 8.750 8.750 8.717 0.033 RESID 41 (Y): N 126.490 126.490 126.242 0.248 RESID 41 (Y): HA 4.958 4.958 5.333 -0.375 RESID 41 (Y): C 173.070 173.070 174.306 -1.236 RESID 41 (Y): CA 55.670 55.670 55.774 -0.104 RESID 41 (Y): CB 41.510 41.510 39.883 1.627 RESID 41 (Y): H 8.450 8.450 8.551 -0.101 RESID 42 (A): N 129.720 129.720 124.501 5.219 RESID 42 (A): HA 4.024 4.024 4.731 -0.707 RESID 42 (A): C 174.350 174.350 176.126 -1.776 RESID 42 (A): CA 51.190 51.190 50.641 0.549 RESID 42 (A): CB 20.330 20.330 19.606 0.724 RESID 42 (A): H 7.970 7.970 9.061 -1.091 RESID 43 (K): N 124.250 124.250 118.601 5.649 RESID 43 (K): HA 3.634 3.634 4.055 -0.421 RESID 43 (K): CA 56.260 56.260 58.176 -1.917 RESID 43 (K): CB 32.860 32.860 29.599 3.260 RESID 43 (K): H 7.850 7.850 8.283 -0.433 RESID 44 (P): HA 4.487 4.487 4.418 0.069 RESID 44 (P): C 173.980 173.980 175.400 -1.420 RESID 44 (P): CA 64.380 64.380 63.859 0.521 RESID 44 (P): CB 34.010 34.010 31.747 2.264 RESID 45 (Y): N 126.840 126.840 119.591 7.249 RESID 45 (Y): HA 5.274 5.274 4.703 0.571 RESID 45 (Y): C 175.290 175.290 174.058 1.232 RESID 45 (Y): CA 58.330 58.330 55.897 2.433 RESID 45 (Y): CB 40.300 40.300 38.873 1.427 RESID 45 (Y): H 9.360 9.360 7.438 1.922 RESID 46 (F): N 121.470 121.470 125.664 -4.194 RESID 46 (F): HA 5.422 5.422 5.659 -0.237 RESID 46 (F): C 173.180 173.180 173.823 -0.643 RESID 46 (F): CA 56.520 56.520 55.706 0.814 RESID 46 (F): CB 43.930 43.930 41.951 1.979 RESID 46 (F): H 8.870 8.870 8.883 -0.013 RESID 47 (L): N 129.700 129.700 129.530 0.170 RESID 47 (L): HA 4.565 4.565 4.218 0.347 RESID 47 (L): C 171.770 171.770 174.360 -2.590 RESID 47 (L): CA 53.130 53.130 53.475 -0.345 RESID 47 (L): CB 47.560 47.560 44.974 2.586 RESID 47 (L): H 8.850 8.850 9.093 -0.243 RESID 48 (R): N 127.760 127.760 127.254 0.506 RESID 48 (R): HA 5.283 5.283 4.951 0.332 RESID 48 (R): C 174.090 174.090 174.750 -0.660 RESID 48 (R): CA 54.100 54.100 54.573 -0.473 RESID 48 (R): CB 33.160 33.160 31.149 2.011 RESID 48 (R): H 8.620 8.620 8.074 0.546 RESID 49 (L): N 122.890 122.890 129.012 -6.122 RESID 49 (L): HA 4.855 4.855 4.780 0.075 RESID 49 (L): C 175.880 175.880 175.753 0.127 RESID 49 (L): CA 52.880 52.880 54.091 -1.211 RESID 49 (L): CB 47.800 47.800 45.373 2.427 RESID 49 (L): H 8.970 8.970 9.151 -0.181 RESID 50 (T): N 118.610 118.610 120.539 -1.929 RESID 50 (T): HA 4.862 4.862 4.853 0.009 RESID 50 (T): C 174.610 174.610 174.713 -0.103 RESID 50 (T): CA 61.110 61.110 61.528 -0.418 RESID 50 (T): CB 69.220 69.220 68.969 0.251 RESID 50 (T): H 8.670 8.670 8.440 0.230 RESID 51 (L): N 126.300 126.300 128.592 -2.292 RESID 51 (L): HA 4.302 4.302 4.445 -0.143 RESID 51 (L): CA 52.650 52.650 53.200 -0.550 RESID 51 (L): CB 41.950 41.950 41.554 0.396 RESID 51 (L): H 9.540 9.540 7.998 1.542 RESID 52 (P): HA 4.401 4.401 4.238 0.163 RESID 52 (P): C 174.240 174.240 176.195 -1.955 RESID 52 (P): CA 62.690 62.690 63.721 -1.031 RESID 52 (P): CB 30.620 30.620 32.105 -1.485 RESID 53 (G): N 105.990 105.990 105.689 0.301 RESID 53 (G): C 170.520 170.520 172.818 -2.298 RESID 53 (G): CA 43.450 43.450 44.012 -0.562 RESID 53 (G): H 6.550 6.550 6.930 -0.380 RESID 54 (R): N 115.660 115.660 118.951 -3.291 RESID 54 (R): HA 4.347 4.347 5.150 -0.803 RESID 54 (R): C 176.940 176.940 174.916 2.024 RESID 54 (R): CA 55.890 55.890 55.289 0.601 RESID 54 (R): CB 32.310 32.310 34.478 -2.168 RESID 54 (R): H 8.210 8.210 8.355 -0.145 RESID 55 (I): N 118.910 118.910 122.914 -4.004 RESID 55 (I): HA 5.003 5.003 4.719 0.284 RESID 55 (I): C 175.310 175.310 175.482 -0.172 RESID 55 (I): CA 58.500 58.500 58.850 -0.350 RESID 55 (I): CB 40.950 40.950 40.108 0.842 RESID 55 (I): H 8.640 8.640 9.184 -0.544 RESID 56 (V): N 118.140 118.140 127.099 -8.959 RESID 56 (V): HA 4.438 4.438 3.970 0.468 RESID 56 (V): C 172.920 172.920 175.186 -2.266 RESID 56 (V): CA 60.510 60.510 63.368 -2.858 RESID 56 (V): CB 34.850 34.850 33.014 1.836 RESID 56 (V): H 8.330 8.330 8.094 0.236 RESID 57 (E): N 123.300 123.300 126.181 -2.881 RESID 57 (E): HA 4.358 4.358 4.689 -0.331 RESID 57 (E): C 176.350 176.350 175.219 1.131 RESID 57 (E): CA 55.890 55.890 55.779 0.111 RESID 57 (E): CB 29.880 29.880 30.552 -0.672 RESID 57 (E): H 8.380 8.380 8.518 -0.138 RESID 58 (N): N 121.570 121.570 123.098 -1.528 RESID 58 (N): HA 4.764 4.764 4.863 -0.099 RESID 58 (N): C 176.120 176.120 175.899 0.221 RESID 58 (N): CA 52.760 52.760 53.447 -0.687 RESID 58 (N): CB 38.970 38.970 40.259 -1.289 RESID 58 (N): H 8.360 8.360 9.032 -0.672 RESID 59 (G): N 112.050 112.050 108.226 3.824 RESID 59 (G): C 174.840 174.840 174.720 0.120 RESID 59 (G): CA 45.380 45.380 45.361 0.019 RESID 59 (G): H 9.350 9.350 8.484 0.866 RESID 60 (S): N 115.430 115.430 117.165 -1.735 RESID 60 (S): HA 4.536 4.536 4.488 0.048 RESID 60 (S): C 174.140 174.140 175.443 -1.303 RESID 60 (S): CA 58.810 58.810 59.279 -0.469 RESID 60 (S): CB 64.140 64.140 63.386 0.754 RESID 60 (S): H 8.350 8.350 8.119 0.231 RESID 61 (E): N 122.950 122.950 118.507 4.443 RESID 61 (E): HA 4.525 4.525 4.050 0.475 RESID 61 (E): C 175.550 175.550 176.115 -0.565 RESID 61 (E): CA 56.520 56.520 57.905 -1.385 RESID 61 (E): CB 29.530 29.530 28.804 0.726 RESID 61 (E): H 8.910 8.910 8.271 0.639 RESID 62 (Q): N 120.280 120.280 117.662 2.618 RESID 62 (Q): HA 4.601 4.601 4.514 0.087 RESID 62 (Q): C 175.700 175.700 174.754 0.946 RESID 62 (Q): CA 55.430 55.430 55.045 0.385 RESID 62 (Q): CB 31.340 31.340 33.690 -2.350 RESID 62 (Q): H 8.310 8.310 8.521 -0.211 RESID 63 (G): N 111.400 111.400 108.655 2.745 RESID 63 (G): C 172.550 172.550 172.590 -0.040 RESID 63 (G): CA 44.690 44.690 45.659 -0.969 RESID 63 (G): H 8.880 8.880 8.105 0.775 RESID 64 (S): N 115.080 115.080 114.982 0.098 RESID 64 (S): HA 4.629 4.629 4.788 -0.159 RESID 64 (S): C 171.770 171.770 172.204 -0.434 RESID 64 (S): CA 57.120 57.120 57.276 -0.156 RESID 64 (S): CB 65.230 65.230 65.145 0.085 RESID 64 (S): H 8.280 8.280 8.933 -0.653 RESID 65 (Y): N 124.640 124.640 127.136 -2.496 RESID 65 (Y): HA 5.198 5.198 5.447 -0.249 RESID 65 (Y): C 173.640 173.640 174.890 -1.250 RESID 65 (Y): CA 55.670 55.670 56.366 -0.696 RESID 65 (Y): CB 40.900 40.900 40.100 0.800 RESID 65 (Y): H 8.980 8.980 8.600 0.380 RESID 66 (D): N 128.570 128.570 128.324 0.246 RESID 66 (D): HA 4.532 4.532 4.746 -0.214 RESID 66 (D): C 175.340 175.340 175.132 0.208 RESID 66 (D): CA 51.800 51.800 52.832 -1.032 RESID 66 (D): CB 41.510 41.510 43.389 -1.879 RESID 66 (D): H 8.000 8.000 8.334 -0.334 RESID 67 (A): N 127.520 127.520 127.618 -0.098 RESID 67 (A): HA 3.597 3.597 3.909 -0.312 RESID 67 (A): C 178.770 178.770 177.660 1.110 RESID 67 (A): CA 53.850 53.850 54.404 -0.554 RESID 67 (A): CB 18.640 18.640 18.989 -0.349 RESID 67 (A): H 8.460 8.460 8.322 0.138 RESID 68 (D): N 117.850 117.850 118.311 -0.461 RESID 68 (D): HA 4.340 4.340 4.338 0.002 RESID 68 (D): C 177.780 177.780 177.341 0.439 RESID 68 (D): CA 56.760 56.760 56.494 0.266 RESID 68 (D): CB 40.900 40.900 40.139 0.761 RESID 68 (D): H 7.980 7.980 8.175 -0.195 RESID 69 (K): N 115.790 115.790 118.787 -2.997 RESID 69 (K): HA 4.119 4.119 4.255 -0.136 RESID 69 (K): C 177.130 177.130 176.857 0.273 RESID 69 (K): CA 56.150 56.150 56.346 -0.196 RESID 69 (K): CB 34.010 34.010 33.032 0.978 RESID 69 (K): H 7.390 7.390 8.211 -0.821 RESID 70 (G): N 110.040 110.040 108.000 2.040 RESID 70 (G): C 174.040 174.040 173.983 0.057 RESID 70 (G): CA 46.830 46.830 45.773 1.057 RESID 70 (G): H 8.030 8.030 7.628 0.402 RESID 71 (I): N 115.810 115.810 118.527 -2.717 RESID 71 (I): HA 4.861 4.861 4.584 0.277 RESID 71 (I): C 175.520 175.520 173.738 1.782 RESID 71 (I): CA 59.420 59.420 60.417 -0.997 RESID 71 (I): CB 42.240 42.240 42.683 -0.443 RESID 71 (I): H 6.990 6.990 8.030 -1.040 RESID 72 (F): N 132.630 132.630 127.398 5.232 RESID 72 (F): HA 5.377 5.377 5.375 0.002 RESID 72 (F): C 173.310 173.310 173.723 -0.413 RESID 72 (F): CA 56.150 56.150 54.452 1.698 RESID 72 (F): CB 41.630 41.630 41.152 0.478 RESID 72 (F): H 9.720 9.720 8.936 0.784 RESID 73 (T): N 124.190 124.190 125.003 -0.813 RESID 73 (T): HA 5.047 5.047 5.199 -0.152 RESID 73 (T): C 172.660 172.660 172.965 -0.305 RESID 73 (T): CA 61.480 61.480 60.612 0.868 RESID 73 (T): CB 69.950 69.950 70.425 -0.475 RESID 73 (T): H 8.610 8.610 8.921 -0.311 RESID 74 (I): N 125.780 125.780 125.224 0.556 RESID 74 (I): HA 4.557 4.557 4.759 -0.202 RESID 74 (I): C 171.480 171.480 173.302 -1.822 RESID 74 (I): CA 59.060 59.060 59.996 -0.936 RESID 74 (I): CB 41.510 41.510 41.768 -0.258 RESID 74 (I): H 8.850 8.850 8.336 0.514 RESID 75 (R): N 127.330 127.330 127.630 -0.300 RESID 75 (R): HA 4.859 4.859 4.623 0.236 RESID 75 (R): C 174.790 174.790 175.005 -0.215 RESID 75 (R): CA 54.460 54.460 54.901 -0.441 RESID 75 (R): CB 31.460 31.460 31.758 -0.298 RESID 75 (R): H 8.320 8.320 8.134 0.186 RESID 76 (L): N 125.120 125.120 121.893 3.227 RESID 76 (L): HA 4.819 4.819 5.035 -0.216 RESID 76 (L): CA 50.530 50.530 52.006 -1.476 RESID 76 (L): CB 43.070 43.070 45.187 -2.117 RESID 76 (L): H 9.300 9.300 8.336 0.964 RESID 77 (P): HA 4.114 4.114 4.720 -0.606 RESID 77 (P): C 176.430 176.430 176.309 0.121 RESID 77 (P): CA 62.080 62.080 61.489 0.591 RESID 77 (P): CB 31.220 31.220 32.552 -1.332 RESID 78 (K): N 122.800 122.800 120.744 2.056 RESID 78 (K): HA 4.062 4.062 4.350 -0.288 RESID 78 (K): C 176.590 176.590 176.854 -0.264 RESID 78 (K): CA 57.730 57.730 54.967 2.763 RESID 78 (K): CB 32.800 32.800 33.750 -0.950 RESID 78 (K): H 7.790 7.790 7.916 -0.126 RESID 79 (E): N 124.540 124.540 123.141 1.399 RESID 79 (E): HA 3.689 3.689 4.269 -0.580 RESID 79 (E): C 176.300 176.300 176.535 -0.235 RESID 79 (E): CA 59.420 59.420 58.281 1.139 RESID 79 (E): CB 30.500 30.500 30.240 0.260 RESID 79 (E): H 8.520 8.520 8.844 -0.324 RESID 80 (T): N 115.960 115.960 116.869 -0.909 RESID 80 (T): HA 4.485 4.485 4.752 -0.267 RESID 80 (T): CA 59.120 59.120 59.856 -0.736 RESID 80 (T): CB 69.330 69.330 69.103 0.227 RESID 80 (T): H 9.070 9.070 7.844 1.226 RESID 81 (P): HA 4.070 4.070 3.859 0.211 RESID 81 (P): C 177.860 177.860 178.011 -0.151 RESID 81 (P): CA 63.900 63.900 63.932 -0.032 RESID 81 (P): CB 31.460 31.460 31.941 -0.481 RESID 82 (G): N 113.580 113.580 109.623 3.957 RESID 82 (G): C 174.870 174.870 174.375 0.495 RESID 82 (G): CA 45.140 45.140 44.918 0.222 RESID 82 (G): H 9.150 9.150 8.334 0.816 RESID 83 (Q): N 122.820 122.820 120.294 2.526 RESID 83 (Q): HA 4.159 4.159 4.404 -0.245 RESID 83 (Q): C 175.180 175.180 175.050 0.130 RESID 83 (Q): CA 56.390 56.390 55.060 1.330 RESID 83 (Q): CB 29.410 29.410 29.822 -0.412 RESID 83 (Q): H 7.960 7.960 7.443 0.517 RESID 84 (H): N 131.340 131.340 125.460 5.880 RESID 84 (H): HA 4.299 4.299 4.839 -0.540 RESID 84 (H): C 175.300 175.300 174.181 1.119 RESID 84 (H): CA 56.640 56.640 54.531 2.110 RESID 84 (H): CB 30.980 30.980 31.075 -0.095 RESID 84 (H): H 9.220 9.220 8.606 0.614 RESID 85 (F): N 130.320 130.320 126.760 3.560 RESID 85 (F): HA 4.722 4.722 4.621 0.101 RESID 85 (F): C 174.890 174.890 175.788 -0.898 RESID 85 (F): CA 54.580 54.580 55.399 -0.819 RESID 85 (F): CB 36.430 36.430 37.412 -0.982 RESID 85 (F): H 9.130 9.130 8.646 0.484 RESID 86 (E): N 126.010 126.010 123.490 2.520 RESID 86 (E): HA 4.199 4.199 4.514 -0.315 RESID 86 (E): C 177.000 177.000 177.467 -0.467 RESID 86 (E): CA 55.910 55.910 56.580 -0.670 RESID 86 (E): CB 30.620 30.620 31.155 -0.535 RESID 86 (E): H 8.900 8.900 7.983 0.917 RESID 87 (G): N 108.540 108.540 107.314 1.226 RESID 87 (G): C 177.370 177.370 175.301 2.069 RESID 87 (G): CA 46.590 46.590 46.219 0.371 RESID 87 (G): H 8.610 8.610 8.816 -0.206 RESID 88 (L): N 119.830 119.830 119.585 0.245 RESID 88 (L): HA 3.775 3.775 3.962 -0.187 RESID 88 (L): C 177.500 177.500 178.740 -1.240 RESID 88 (L): CA 57.850 57.850 57.995 -0.145 RESID 88 (L): CB 40.780 40.780 41.833 -1.053 RESID 88 (L): H 8.370 8.370 7.987 0.383 RESID 89 (N): N 112.390 112.390 116.643 -4.253 RESID 89 (N): HA 4.524 4.524 4.704 -0.180 RESID 89 (N): C 175.440 175.440 175.348 0.092 RESID 89 (N): CA 54.340 54.340 54.597 -0.257 RESID 89 (N): CB 37.030 37.030 38.230 -1.200 RESID 89 (N): H 8.470 8.470 8.408 0.062 RESID 90 (M): N 117.460 117.460 115.637 1.823 RESID 90 (M): HA 4.626 4.626 4.503 0.123 RESID 90 (M): C 176.040 176.040 175.741 0.299 RESID 90 (M): CA 54.340 54.340 54.566 -0.226 RESID 90 (M): CB 32.550 32.550 33.416 -0.866 RESID 90 (M): H 7.460 7.460 7.753 -0.293 RESID 91 (L): N 121.330 121.330 120.916 0.414 RESID 91 (L): HA 4.277 4.277 4.335 -0.058 RESID 91 (L): C 176.870 176.870 177.563 -0.693 RESID 91 (L): CA 56.390 56.390 55.392 0.998 RESID 91 (L): CB 42.480 42.480 42.772 -0.291 RESID 91 (L): H 7.280 7.280 7.482 -0.202 RESID 92 (T): N 113.970 113.970 113.176 0.794 RESID 92 (T): HA 4.582 4.582 4.521 0.061 RESID 92 (T): C 173.180 173.180 173.071 0.109 RESID 92 (T): CA 60.390 60.390 60.817 -0.427 RESID 92 (T): CB 71.160 71.160 70.337 0.823 RESID 92 (T): H 8.110 8.110 8.064 0.046 RESID 93 (A): N 124.650 124.650 124.497 0.153 RESID 93 (A): HA 4.245 4.245 4.779 -0.534 RESID 93 (A): C 177.650 177.650 176.690 0.960 RESID 93 (A): CA 52.640 52.640 51.206 1.434 RESID 93 (A): CB 19.670 19.670 19.323 0.347 RESID 93 (A): H 8.430 8.430 8.312 0.118 RESID 94 (L): N 123.150 123.150 122.393 0.757 RESID 94 (L): HA 4.450 4.450 4.831 -0.381 RESID 94 (L): C 177.420 177.420 175.974 1.446 RESID 94 (L): CA 54.940 54.940 54.334 0.606 RESID 94 (L): CB 42.480 42.480 41.871 0.609 RESID 94 (L): H 8.450 8.450 8.526 -0.076 RESID 95 (L): N 124.390 124.390 126.043 -1.653 RESID 95 (L): HA 4.409 4.409 4.664 -0.255 RESID 95 (L): C 175.990 175.990 177.263 -1.273 RESID 95 (L): CA 55.060 55.060 54.844 0.216 RESID 95 (L): CB 42.360 42.360 41.992 0.368 RESID 95 (L): H 8.380 8.380 8.579 -0.199 N HA C CA CB H RESID 3 (T): 2.513 0.745 ----- -0.475 0.205 0.401 RESID 4 (P): ----- 0.229 -0.264 -0.283 -0.286 ----- RESID 5 (A): 0.019 0.021 -0.374 1.177 2.075 0.146 RESID 6 (F): -3.573 0.702 -2.390 -1.125 1.905 -0.169 RESID 7 (D): -0.081 0.157 0.659 -0.046 0.797 0.510 RESID 8 (L): 1.923 0.695 -0.764 -0.020 1.743 0.499 RESID 9 (S): -2.049 -0.344 -1.197 -0.075 -0.757 0.328 RESID 10 (Q): -7.491 0.992 -1.462 -0.667 1.384 0.416 RESID 11 (D): 2.921 -0.161 ----- 1.513 -1.474 0.201 RESID 12 (P): ----- -0.285 -0.492 2.491 -0.173 ----- RESID 13 (D): -4.552 0.011 2.128 1.032 2.068 -0.398 RESID 14 (F): 2.678 0.150 1.579 0.117 -0.333 0.548 RESID 15 (L): 2.502 -0.077 0.155 -0.972 0.316 0.074 RESID 16 (T): -0.583 -0.192 -0.912 1.567 -1.584 0.198 RESID 17 (I): 4.682 0.173 -0.970 0.575 -2.345 0.322 RESID 18 (A): 3.824 -0.099 0.938 -0.338 -0.900 0.191 RESID 19 (I): 1.196 0.011 -0.147 1.222 0.878 1.152 RESID 20 (R): 0.860 0.228 -0.298 -0.235 -1.296 -0.022 RESID 21 (V): -2.333 -0.332 0.523 -0.460 -1.065 -0.013 RESID 22 (S): -2.781 -0.203 -1.639 1.285 -0.281 -0.511 RESID 23 (Y): -1.339 0.189 -0.942 -0.726 -0.398 -0.468 RESID 24 (A): 2.623 0.263 -0.461 -0.155 0.749 -0.514 RESID 25 (R): -3.972 -0.014 -0.220 -0.571 0.112 -0.387 RESID 26 (V): 4.722 -0.990 -0.403 1.383 -1.588 0.198 RESID 27 (S): -3.038 -0.115 -1.339 -2.301 0.036 -0.576 RESID 28 (E): 0.016 0.155 -0.623 0.157 -0.524 -0.390 RESID 29 (F): -0.886 -0.178 -1.256 0.653 0.142 0.005 RESID 30 (D): 1.558 -0.169 -0.490 0.151 -0.038 0.167 RESID 31 (V): -0.759 -0.082 -1.149 -1.024 1.247 -0.281 RESID 32 (Y): -1.444 -0.286 -1.478 -0.348 1.578 -0.247 RESID 33 (F): -0.776 -0.814 -1.468 0.596 -1.151 -1.420 RESID 34 (E): -5.147 -0.496 -1.049 1.006 -1.004 -0.313 RESID 35 (G): 0.844 ----- -1.672 0.174 ----- 0.451 RESID 36 (S): 6.162 0.037 0.144 -0.593 -0.541 0.323 RESID 37 (D): -0.962 0.099 0.021 0.229 0.699 0.409 RESID 38 (F): -5.366 -0.448 -0.562 0.542 1.205 -0.543 RESID 39 (K): -1.947 -0.211 -1.882 0.727 1.549 -0.293 RESID 40 (F): -2.099 -0.486 -1.212 0.359 0.827 0.033 RESID 41 (Y): 0.248 -0.375 -1.236 -0.104 1.627 -0.101 RESID 42 (A): 5.219 -0.707 -1.776 0.549 0.724 -1.091 RESID 43 (K): 5.649 -0.421 ----- -1.917 3.260 -0.433 RESID 44 (P): ----- 0.069 -1.420 0.521 2.264 ----- RESID 45 (Y): 7.249 0.571 1.232 2.433 1.427 1.922 RESID 46 (F): -4.194 -0.237 -0.643 0.814 1.979 -0.013 RESID 47 (L): 0.170 0.347 -2.590 -0.345 2.586 -0.243 RESID 48 (R): 0.506 0.332 -0.660 -0.473 2.011 0.546 RESID 49 (L): -6.122 0.075 0.127 -1.211 2.427 -0.181 RESID 50 (T): -1.929 0.009 -0.103 -0.418 0.251 0.230 RESID 51 (L): -2.292 -0.143 ----- -0.550 0.396 1.542 RESID 52 (P): ----- 0.163 -1.955 -1.031 -1.485 ----- RESID 53 (G): 0.301 ----- -2.298 -0.562 ----- -0.380 RESID 54 (R): -3.291 -0.803 2.024 0.601 -2.168 -0.145 RESID 55 (I): -4.004 0.284 -0.172 -0.350 0.842 -0.544 RESID 56 (V): -8.959 0.468 -2.266 -2.858 1.836 0.236 RESID 57 (E): -2.881 -0.331 1.131 0.111 -0.672 -0.138 RESID 58 (N): -1.528 -0.099 0.221 -0.687 -1.289 -0.672 RESID 59 (G): 3.824 ----- 0.120 0.019 ----- 0.866 RESID 60 (S): -1.735 0.048 -1.303 -0.469 0.754 0.231 RESID 61 (E): 4.443 0.475 -0.565 -1.385 0.726 0.639 RESID 62 (Q): 2.618 0.087 0.946 0.385 -2.350 -0.211 RESID 63 (G): 2.745 ----- -0.040 -0.969 ----- 0.775 RESID 64 (S): 0.098 -0.159 -0.434 -0.156 0.085 -0.653 RESID 65 (Y): -2.496 -0.249 -1.250 -0.696 0.800 0.380 RESID 66 (D): 0.246 -0.214 0.208 -1.032 -1.879 -0.334 RESID 67 (A): -0.098 -0.312 1.110 -0.554 -0.349 0.138 RESID 68 (D): -0.461 0.002 0.439 0.266 0.761 -0.195 RESID 69 (K): -2.997 -0.136 0.273 -0.196 0.978 -0.821 RESID 70 (G): 2.040 ----- 0.057 1.057 ----- 0.402 RESID 71 (I): -2.717 0.277 1.782 -0.997 -0.443 -1.040 RESID 72 (F): 5.232 0.002 -0.413 1.698 0.478 0.784 RESID 73 (T): -0.813 -0.152 -0.305 0.868 -0.475 -0.311 RESID 74 (I): 0.556 -0.202 -1.822 -0.936 -0.258 0.514 RESID 75 (R): -0.300 0.236 -0.215 -0.441 -0.298 0.186 RESID 76 (L): 3.227 -0.216 ----- -1.476 -2.117 0.964 RESID 77 (P): ----- -0.606 0.121 0.591 -1.332 ----- RESID 78 (K): 2.056 -0.288 -0.264 2.763 -0.950 -0.126 RESID 79 (E): 1.399 -0.580 -0.235 1.139 0.260 -0.324 RESID 80 (T): -0.909 -0.267 ----- -0.736 0.227 1.226 RESID 81 (P): ----- 0.211 -0.151 -0.032 -0.481 ----- RESID 82 (G): 3.957 ----- 0.495 0.222 ----- 0.816 RESID 83 (Q): 2.526 -0.245 0.130 1.330 -0.412 0.517 RESID 84 (H): 5.880 -0.540 1.119 2.110 -0.095 0.614 RESID 85 (F): 3.560 0.101 -0.898 -0.819 -0.982 0.484 RESID 86 (E): 2.520 -0.315 -0.467 -0.670 -0.535 0.917 RESID 87 (G): 1.226 ----- 2.069 0.371 ----- -0.206 RESID 88 (L): 0.245 -0.187 -1.240 -0.145 -1.053 0.383 RESID 89 (N): -4.253 -0.180 0.092 -0.257 -1.200 0.062 RESID 90 (M): 1.823 0.123 0.299 -0.226 -0.866 -0.293 RESID 91 (L): 0.414 -0.058 -0.693 0.998 -0.291 -0.202 RESID 92 (T): 0.794 0.061 0.109 -0.427 0.823 0.046 RESID 93 (A): 0.153 -0.534 0.960 1.434 0.347 0.118 RESID 94 (L): 0.757 -0.381 1.446 0.606 0.609 -0.076 RESID 95 (L): -1.653 -0.255 -1.273 0.216 0.368 -0.199 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 88 Average Difference: -0.109 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 101 Average Difference: 0.075 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 88 Average Difference: 0.356 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 94 Average Difference: -0.039 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 87 Average Difference: -0.140 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 88 Average Difference: -0.084 +/- 0.560 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 123.968 -0.798 RESID 2 (L): HA 4.588 4.588 4.667 -0.079 RESID 2 (L): C 176.260 176.260 176.602 -0.342 RESID 2 (L): CA 53.730 53.730 54.765 -1.035 RESID 2 (L): CB 44.290 44.290 42.820 1.470 RESID 2 (L): H 8.690 8.690 8.438 0.252 RESID 3 (T): N 120.960 120.960 119.976 0.984 RESID 3 (T): HA 5.193 5.193 4.443 0.750 RESID 3 (T): CA 59.990 59.990 60.327 -0.337 RESID 3 (T): CB 69.950 69.950 69.081 0.869 RESID 3 (T): H 8.850 8.850 8.215 0.635 RESID 4 (P): HA 4.718 4.718 4.443 0.275 RESID 4 (P): C 175.870 175.870 176.549 -0.679 RESID 4 (P): CA 62.080 62.080 62.501 -0.421 RESID 4 (P): CB 31.950 31.950 32.334 -0.384 RESID 5 (A): N 122.560 122.560 125.966 -3.406 RESID 5 (A): HA 4.348 4.348 4.288 0.060 RESID 5 (A): C 176.360 176.360 177.050 -0.690 RESID 5 (A): CA 52.280 52.280 51.133 1.147 RESID 5 (A): CB 18.880 18.880 17.558 1.322 RESID 5 (A): H 8.400 8.400 8.420 -0.020 RESID 6 (F): N 115.160 115.160 118.711 -3.551 RESID 6 (F): HA 5.537 5.537 4.611 0.926 RESID 6 (F): C 172.590 172.590 174.906 -2.316 RESID 6 (F): CA 55.430 55.430 57.432 -2.002 RESID 6 (F): CB 42.240 42.240 40.255 1.985 RESID 6 (F): H 7.740 7.740 7.966 -0.226 RESID 7 (D): N 118.960 118.960 118.888 0.072 RESID 7 (D): HA 4.813 4.813 4.832 -0.019 RESID 7 (D): C 174.530 174.530 173.998 0.532 RESID 7 (D): CA 53.370 53.370 53.803 -0.433 RESID 7 (D): CB 45.380 45.380 45.067 0.313 RESID 7 (D): H 8.910 8.910 8.744 0.166 RESID 8 (L): N 123.470 123.470 120.683 2.787 RESID 8 (L): HA 5.284 5.284 4.588 0.696 RESID 8 (L): C 175.420 175.420 176.294 -0.874 RESID 8 (L): CA 53.850 53.850 53.917 -0.067 RESID 8 (L): CB 45.620 45.620 43.747 1.873 RESID 8 (L): H 8.750 8.750 8.394 0.356 RESID 9 (S): N 115.920 115.920 117.398 -1.478 RESID 9 (S): HA 4.486 4.486 4.864 -0.378 RESID 9 (S): C 171.680 171.680 173.209 -1.529 RESID 9 (S): CA 57.000 57.000 56.999 0.001 RESID 9 (S): CB 65.590 65.590 65.602 -0.012 RESID 9 (S): H 8.860 8.860 8.760 0.100 RESID 10 (Q): N 115.230 115.230 122.188 -6.958 RESID 10 (Q): HA 5.375 5.375 4.643 0.732 RESID 10 (Q): C 172.130 172.130 174.040 -1.910 RESID 10 (Q): CA 54.270 54.270 54.551 -0.281 RESID 10 (Q): CB 32.990 32.990 31.591 1.399 RESID 10 (Q): H 8.800 8.800 8.390 0.410 RESID 11 (D): N 124.270 124.270 122.571 1.699 RESID 11 (D): HA 4.768 4.768 5.066 -0.298 RESID 11 (D): CA 52.530 52.530 51.615 0.915 RESID 11 (D): CB 42.200 42.200 43.604 -1.404 RESID 11 (D): H 8.680 8.680 8.606 0.074 RESID 12 (P): HA 4.050 4.050 4.450 -0.400 RESID 12 (P): C 175.290 175.290 176.024 -0.734 RESID 12 (P): CA 66.920 66.920 64.588 2.332 RESID 12 (P): CB 31.950 31.950 32.025 -0.075 RESID 13 (D): N 110.550 110.550 116.152 -5.602 RESID 13 (D): HA 4.632 4.632 4.631 0.001 RESID 13 (D): C 176.480 176.480 173.920 2.560 RESID 13 (D): CA 54.940 54.940 53.795 1.145 RESID 13 (D): CB 44.410 44.410 41.916 2.494 RESID 13 (D): H 7.990 7.990 8.547 -0.557 RESID 14 (F): N 118.880 118.880 115.874 3.006 RESID 14 (F): HA 5.049 5.049 4.843 0.206 RESID 14 (F): C 174.690 174.690 173.146 1.544 RESID 14 (F): CA 57.600 57.600 57.328 0.272 RESID 14 (F): CB 42.960 42.960 43.102 -0.142 RESID 14 (F): H 8.390 8.390 7.827 0.563 RESID 15 (L): N 123.990 123.990 121.580 2.410 RESID 15 (L): HA 4.613 4.613 4.638 -0.025 RESID 15 (L): C 174.780 174.780 174.724 0.056 RESID 15 (L): CA 53.250 53.250 54.349 -1.099 RESID 15 (L): CB 45.020 45.020 44.516 0.505 RESID 15 (L): H 9.200 9.200 8.892 0.308 RESID 16 (T): N 122.960 122.960 123.759 -0.799 RESID 16 (T): HA 4.849 4.849 4.910 -0.061 RESID 16 (T): C 172.810 172.810 173.698 -0.888 RESID 16 (T): CA 62.690 62.690 61.971 0.719 RESID 16 (T): CB 69.340 69.340 70.373 -1.033 RESID 16 (T): H 9.000 9.000 8.756 0.244 RESID 17 (I): N 126.630 126.630 124.597 2.033 RESID 17 (I): HA 4.439 4.439 4.163 0.276 RESID 17 (I): C 172.580 172.580 173.615 -1.035 RESID 17 (I): CA 60.030 60.030 59.704 0.326 RESID 17 (I): CB 39.450 39.450 40.531 -1.081 RESID 17 (I): H 8.680 8.680 8.180 0.500 RESID 18 (A): N 130.190 130.190 126.402 3.788 RESID 18 (A): HA 5.215 5.215 5.356 -0.141 RESID 18 (A): C 176.660 176.660 175.720 0.940 RESID 18 (A): CA 49.980 49.980 50.342 -0.362 RESID 18 (A): CB 20.570 20.570 21.651 -1.081 RESID 18 (A): H 8.490 8.490 8.311 0.179 RESID 19 (I): N 124.920 124.920 123.796 1.124 RESID 19 (I): HA 4.307 4.307 4.447 -0.140 RESID 19 (I): C 174.710 174.710 174.590 0.120 RESID 19 (I): CA 60.990 60.990 60.098 0.892 RESID 19 (I): CB 40.900 40.900 41.019 -0.119 RESID 19 (I): H 9.590 9.590 8.471 1.119 RESID 20 (R): N 128.960 128.960 129.223 -0.263 RESID 20 (R): HA 4.642 4.642 4.795 -0.153 RESID 20 (R): C 174.890 174.890 174.547 0.343 RESID 20 (R): CA 56.030 56.030 55.564 0.466 RESID 20 (R): CB 29.530 29.530 31.200 -1.670 RESID 20 (R): H 8.600 8.600 8.714 -0.114 RESID 21 (V): N 120.400 120.400 121.716 -1.316 RESID 21 (V): HA 4.010 4.010 4.495 -0.485 RESID 21 (V): C 174.950 174.950 175.010 -0.060 RESID 21 (V): CA 59.420 59.420 61.390 -1.970 RESID 21 (V): CB 33.280 33.280 35.263 -1.983 RESID 21 (V): H 8.020 8.020 7.694 0.326 RESID 22 (S): N 118.050 118.050 121.147 -3.097 RESID 22 (S): HA 4.540 4.540 4.709 -0.169 RESID 22 (S): C 174.110 174.110 174.980 -0.870 RESID 22 (S): CA 59.540 59.540 58.520 1.020 RESID 22 (S): CB 63.600 63.600 63.926 -0.326 RESID 22 (S): H 7.770 7.770 8.476 -0.706 RESID 23 (Y): N 120.870 120.870 121.397 -0.527 RESID 23 (Y): HA 4.493 4.493 4.464 0.029 RESID 23 (Y): C 175.310 175.310 175.010 0.300 RESID 23 (Y): CA 58.210 58.210 57.214 0.996 RESID 23 (Y): CB 37.880 37.880 37.633 0.247 RESID 23 (Y): H 8.300 8.300 8.154 0.146 RESID 24 (A): N 122.670 122.670 123.070 -0.400 RESID 24 (A): HA 4.303 4.303 4.090 0.213 RESID 24 (A): C 177.160 177.160 177.677 -0.517 RESID 24 (A): CA 52.520 52.520 53.076 -0.556 RESID 24 (A): CB 19.730 19.730 18.918 0.812 RESID 24 (A): H 7.910 7.910 7.777 0.133 RESID 25 (R): N 119.060 119.060 121.458 -2.398 RESID 25 (R): HA 4.346 4.346 4.287 0.059 RESID 25 (R): C 175.830 175.830 175.160 0.670 RESID 25 (R): CA 55.550 55.550 56.003 -0.453 RESID 25 (R): CB 30.500 30.500 30.511 -0.011 RESID 25 (R): H 8.220 8.220 8.452 -0.232 RESID 26 (V): N 118.660 118.660 113.646 5.014 RESID 26 (V): HA 3.454 3.454 4.316 -0.862 RESID 26 (V): C 175.700 175.700 175.715 -0.015 RESID 26 (V): CA 61.960 61.960 60.721 1.239 RESID 26 (V): CB 32.800 32.800 33.867 -1.067 RESID 26 (V): H 7.650 7.650 7.434 0.216 RESID 27 (S): N 116.090 116.090 118.230 -2.140 RESID 27 (S): HA 4.183 4.183 4.289 -0.106 RESID 27 (S): C 173.750 173.750 174.496 -0.746 RESID 27 (S): CA 58.570 58.570 60.497 -1.927 RESID 27 (S): CB 63.530 63.530 63.493 0.037 RESID 27 (S): H 8.180 8.180 8.714 -0.534 RESID 28 (E): N 120.070 120.070 119.301 0.769 RESID 28 (E): HA 4.203 4.203 4.001 0.202 RESID 28 (E): C 174.790 174.790 174.960 -0.170 RESID 28 (E): CA 55.550 55.550 55.389 0.161 RESID 28 (E): CB 30.620 30.620 31.292 -0.672 RESID 28 (E): H 7.400 7.400 7.766 -0.366 RESID 29 (F): N 120.340 120.340 119.332 1.008 RESID 29 (F): HA 4.487 4.487 4.767 -0.280 RESID 29 (F): C 174.580 174.580 175.840 -1.260 RESID 29 (F): CA 55.790 55.790 54.254 1.536 RESID 29 (F): CB 39.690 39.690 40.175 -0.485 RESID 29 (F): H 7.820 7.820 7.753 0.067 RESID 30 (D): N 123.670 123.670 122.362 1.308 RESID 30 (D): HA 4.817 4.817 4.796 0.021 RESID 30 (D): C 174.040 174.040 174.428 -0.388 RESID 30 (D): CA 53.850 53.850 53.392 0.459 RESID 30 (D): CB 43.450 43.450 42.191 1.259 RESID 30 (D): H 8.420 8.420 8.407 0.013 RESID 31 (V): N 123.010 123.010 122.340 0.670 RESID 31 (V): HA 4.768 4.768 4.818 -0.050 RESID 31 (V): C 173.980 173.980 174.922 -0.942 RESID 31 (V): CA 60.510 60.510 60.889 -0.379 RESID 31 (V): CB 34.730 34.730 32.416 2.314 RESID 31 (V): H 8.270 8.270 8.353 -0.083 RESID 32 (Y): N 127.340 127.340 127.074 0.266 RESID 32 (Y): HA 4.624 4.624 4.691 -0.067 RESID 32 (Y): C 172.990 172.990 174.138 -1.148 RESID 32 (Y): CA 56.520 56.520 56.349 0.171 RESID 32 (Y): CB 41.870 41.870 40.804 1.066 RESID 32 (Y): H 8.920 8.920 8.732 0.188 RESID 33 (F): N 121.160 121.160 120.588 0.572 RESID 33 (F): HA 5.106 5.106 6.021 -0.915 RESID 33 (F): C 173.100 173.100 174.880 -1.780 RESID 33 (F): CA 55.310 55.310 55.133 0.177 RESID 33 (F): CB 40.420 40.420 41.987 -1.567 RESID 33 (F): H 7.510 7.510 8.235 -0.725 RESID 34 (E): N 120.460 120.460 122.064 -1.604 RESID 34 (E): HA 4.099 4.099 4.770 -0.671 RESID 34 (E): C 175.700 175.700 176.687 -0.987 RESID 34 (E): CA 56.640 56.640 55.076 1.564 RESID 34 (E): CB 31.340 31.340 31.713 -0.373 RESID 34 (E): H 8.190 8.190 9.146 -0.956 RESID 35 (G): N 117.400 117.400 114.487 2.913 RESID 35 (G): C 173.120 173.120 175.174 -2.054 RESID 35 (G): CA 47.680 47.680 46.051 1.629 RESID 35 (G): H 9.240 9.240 9.148 0.092 RESID 36 (S): N 122.510 122.510 112.825 9.685 RESID 36 (S): HA 4.795 4.795 3.939 0.856 RESID 36 (S): C 172.680 172.680 173.236 -0.556 RESID 36 (S): CA 57.360 57.360 59.825 -2.465 RESID 36 (S): CB 64.500 64.500 63.327 1.173 RESID 36 (S): H 8.930 8.930 8.772 0.158 RESID 37 (D): N 123.120 123.120 120.548 2.572 RESID 37 (D): HA 5.192 5.192 5.001 0.191 RESID 37 (D): C 174.170 174.170 174.580 -0.410 RESID 37 (D): CA 54.340 54.340 53.449 0.891 RESID 37 (D): CB 43.810 43.810 41.888 1.922 RESID 37 (D): H 8.600 8.600 7.633 0.967 RESID 38 (F): N 122.850 122.850 128.489 -5.639 RESID 38 (F): HA 5.053 5.053 5.523 -0.470 RESID 38 (F): C 172.810 172.810 173.333 -0.523 RESID 38 (F): CA 57.000 57.000 56.545 0.455 RESID 38 (F): CB 43.080 43.080 42.328 0.752 RESID 38 (F): H 8.340 8.340 8.865 -0.525 RESID 39 (K): N 126.630 126.630 128.296 -1.666 RESID 39 (K): HA 4.816 4.816 5.022 -0.206 RESID 39 (K): C 172.540 172.540 174.417 -1.877 RESID 39 (K): CA 54.890 54.890 54.290 0.600 RESID 39 (K): CB 36.790 36.790 35.410 1.380 RESID 39 (K): H 8.690 8.690 8.903 -0.213 RESID 40 (F): N 123.910 123.910 125.204 -1.294 RESID 40 (F): HA 4.923 4.923 5.316 -0.393 RESID 40 (F): C 171.900 171.900 173.117 -1.217 RESID 40 (F): CA 55.910 55.910 55.569 0.341 RESID 40 (F): CB 43.450 43.450 42.508 0.942 RESID 40 (F): H 8.750 8.750 8.726 0.024 RESID 41 (Y): N 126.490 126.490 128.446 -1.956 RESID 41 (Y): HA 4.958 4.958 4.668 0.290 RESID 41 (Y): C 173.070 173.070 173.851 -0.781 RESID 41 (Y): CA 55.670 55.670 56.206 -0.536 RESID 41 (Y): CB 41.510 41.510 39.118 2.392 RESID 41 (Y): H 8.450 8.450 8.686 -0.236 RESID 42 (A): N 129.720 129.720 126.441 3.279 RESID 42 (A): HA 4.024 4.024 4.699 -0.675 RESID 42 (A): C 174.350 174.350 175.502 -1.152 RESID 42 (A): CA 51.190 51.190 50.610 0.580 RESID 42 (A): CB 20.330 20.330 20.507 -0.177 RESID 42 (A): H 7.970 7.970 8.309 -0.339 RESID 43 (K): N 124.250 124.250 123.350 0.900 RESID 43 (K): HA 3.634 3.634 3.916 -0.282 RESID 43 (K): CA 56.260 56.260 57.020 -0.761 RESID 43 (K): CB 32.860 32.860 29.630 3.231 RESID 43 (K): H 7.850 7.850 8.316 -0.466 RESID 44 (P): HA 4.487 4.487 3.883 0.604 RESID 44 (P): C 173.980 173.980 176.063 -2.083 RESID 44 (P): CA 64.380 64.380 64.542 -0.162 RESID 44 (P): CB 34.010 34.010 31.558 2.452 RESID 45 (Y): N 126.840 126.840 116.295 10.545 RESID 45 (Y): HA 5.274 5.274 4.041 1.233 RESID 45 (Y): C 175.290 175.290 174.762 0.528 RESID 45 (Y): CA 58.330 58.330 56.950 1.379 RESID 45 (Y): CB 40.300 40.300 37.492 2.808 RESID 45 (Y): H 9.360 9.360 7.210 2.150 RESID 46 (F): N 121.470 121.470 120.600 0.870 RESID 46 (F): HA 5.422 5.422 5.443 -0.021 RESID 46 (F): C 173.180 173.180 175.128 -1.948 RESID 46 (F): CA 56.520 56.520 55.250 1.270 RESID 46 (F): CB 43.930 43.930 41.612 2.318 RESID 46 (F): H 8.870 8.870 8.162 0.708 RESID 47 (L): N 129.700 129.700 125.712 3.988 RESID 47 (L): HA 4.565 4.565 4.668 -0.103 RESID 47 (L): C 171.770 171.770 175.060 -3.290 RESID 47 (L): CA 53.130 53.130 53.976 -0.846 RESID 47 (L): CB 47.560 47.560 44.806 2.755 RESID 47 (L): H 8.850 8.850 9.110 -0.260 RESID 48 (R): N 127.760 127.760 127.126 0.634 RESID 48 (R): HA 5.283 5.283 5.072 0.211 RESID 48 (R): C 174.090 174.090 174.976 -0.886 RESID 48 (R): CA 54.100 54.100 54.957 -0.857 RESID 48 (R): CB 33.160 33.160 31.525 1.635 RESID 48 (R): H 8.620 8.620 8.571 0.049 RESID 49 (L): N 122.890 122.890 129.760 -6.870 RESID 49 (L): HA 4.855 4.855 4.837 0.018 RESID 49 (L): C 175.880 175.880 175.795 0.085 RESID 49 (L): CA 52.880 52.880 53.929 -1.049 RESID 49 (L): CB 47.800 47.800 44.757 3.043 RESID 49 (L): H 8.970 8.970 9.159 -0.189 RESID 50 (T): N 118.610 118.610 119.202 -0.592 RESID 50 (T): HA 4.862 4.862 4.864 -0.002 RESID 50 (T): C 174.610 174.610 174.651 -0.041 RESID 50 (T): CA 61.110 61.110 61.062 0.049 RESID 50 (T): CB 69.220 69.220 68.525 0.695 RESID 50 (T): H 8.670 8.670 8.513 0.157 RESID 51 (L): N 126.300 126.300 126.517 -0.217 RESID 51 (L): HA 4.302 4.302 4.435 -0.133 RESID 51 (L): CA 52.650 52.650 52.805 -0.155 RESID 51 (L): CB 41.950 41.950 41.652 0.298 RESID 51 (L): H 9.540 9.540 8.685 0.855 RESID 52 (P): HA 4.401 4.401 4.371 0.030 RESID 52 (P): C 174.240 174.240 175.824 -1.584 RESID 52 (P): CA 62.690 62.690 63.064 -0.374 RESID 52 (P): CB 30.620 30.620 32.337 -1.718 RESID 53 (G): N 105.990 105.990 107.652 -1.662 RESID 53 (G): C 170.520 170.520 172.144 -1.624 RESID 53 (G): CA 43.450 43.450 42.837 0.613 RESID 53 (G): H 6.550 6.550 6.420 0.130 RESID 54 (R): N 115.660 115.660 119.507 -3.847 RESID 54 (R): HA 4.347 4.347 4.652 -0.305 RESID 54 (R): C 176.940 176.940 174.961 1.979 RESID 54 (R): CA 55.890 55.890 55.168 0.722 RESID 54 (R): CB 32.310 32.310 33.650 -1.340 RESID 54 (R): H 8.210 8.210 8.450 -0.240 RESID 55 (I): N 118.910 118.910 125.180 -6.270 RESID 55 (I): HA 5.003 5.003 4.598 0.405 RESID 55 (I): C 175.310 175.310 175.251 0.059 RESID 55 (I): CA 58.500 58.500 59.061 -0.561 RESID 55 (I): CB 40.950 40.950 38.799 2.151 RESID 55 (I): H 8.640 8.640 8.686 -0.046 RESID 56 (V): N 118.140 118.140 125.273 -7.133 RESID 56 (V): HA 4.438 4.438 4.045 0.393 RESID 56 (V): C 172.920 172.920 175.090 -2.170 RESID 56 (V): CA 60.510 60.510 62.110 -1.600 RESID 56 (V): CB 34.850 34.850 33.236 1.614 RESID 56 (V): H 8.330 8.330 7.815 0.515 RESID 57 (E): N 123.300 123.300 125.545 -2.245 RESID 57 (E): HA 4.358 4.358 4.874 -0.516 RESID 57 (E): C 176.350 176.350 174.962 1.388 RESID 57 (E): CA 55.890 55.890 56.002 -0.112 RESID 57 (E): CB 29.880 29.880 31.619 -1.739 RESID 57 (E): H 8.380 8.380 8.545 -0.165 RESID 58 (N): N 121.570 121.570 122.301 -0.731 RESID 58 (N): HA 4.764 4.764 4.879 -0.115 RESID 58 (N): C 176.120 176.120 175.610 0.510 RESID 58 (N): CA 52.760 52.760 53.747 -0.987 RESID 58 (N): CB 38.970 38.970 40.531 -1.561 RESID 58 (N): H 8.360 8.360 9.314 -0.954 RESID 59 (G): N 112.050 112.050 108.641 3.409 RESID 59 (G): C 174.840 174.840 174.569 0.271 RESID 59 (G): CA 45.380 45.380 45.054 0.326 RESID 59 (G): H 9.350 9.350 8.292 1.058 RESID 60 (S): N 115.430 115.430 116.592 -1.162 RESID 60 (S): HA 4.536 4.536 4.483 0.053 RESID 60 (S): C 174.140 174.140 175.110 -0.970 RESID 60 (S): CA 58.810 58.810 59.230 -0.420 RESID 60 (S): CB 64.140 64.140 63.445 0.695 RESID 60 (S): H 8.350 8.350 8.196 0.154 RESID 61 (E): N 122.950 122.950 119.158 3.792 RESID 61 (E): HA 4.525 4.525 4.025 0.500 RESID 61 (E): C 175.550 175.550 176.377 -0.827 RESID 61 (E): CA 56.520 56.520 58.146 -1.626 RESID 61 (E): CB 29.530 29.530 29.500 0.030 RESID 61 (E): H 8.910 8.910 8.364 0.546 RESID 62 (Q): N 120.280 120.280 118.233 2.047 RESID 62 (Q): HA 4.601 4.601 4.519 0.082 RESID 62 (Q): C 175.700 175.700 174.227 1.473 RESID 62 (Q): CA 55.430 55.430 55.418 0.012 RESID 62 (Q): CB 31.340 31.340 33.035 -1.695 RESID 62 (Q): H 8.310 8.310 8.243 0.067 RESID 63 (G): N 111.400 111.400 110.499 0.901 RESID 63 (G): C 172.550 172.550 173.550 -1.000 RESID 63 (G): CA 44.690 44.690 44.584 0.106 RESID 63 (G): H 8.880 8.880 8.582 0.298 RESID 64 (S): N 115.080 115.080 119.977 -4.897 RESID 64 (S): HA 4.629 4.629 4.804 -0.175 RESID 64 (S): C 171.770 171.770 172.998 -1.228 RESID 64 (S): CA 57.120 57.120 58.386 -1.266 RESID 64 (S): CB 65.230 65.230 65.193 0.037 RESID 64 (S): H 8.280 8.280 9.049 -0.769 RESID 65 (Y): N 124.640 124.640 128.062 -3.422 RESID 65 (Y): HA 5.198 5.198 5.433 -0.235 RESID 65 (Y): C 173.640 173.640 174.549 -0.909 RESID 65 (Y): CA 55.670 55.670 56.864 -1.194 RESID 65 (Y): CB 40.900 40.900 40.698 0.202 RESID 65 (Y): H 8.980 8.980 8.694 0.286 RESID 66 (D): N 128.570 128.570 126.573 1.997 RESID 66 (D): HA 4.532 4.532 4.639 -0.107 RESID 66 (D): C 175.340 175.340 174.888 0.452 RESID 66 (D): CA 51.800 51.800 52.561 -0.761 RESID 66 (D): CB 41.510 41.510 43.478 -1.968 RESID 66 (D): H 8.000 8.000 8.370 -0.370 RESID 67 (A): N 127.520 127.520 128.656 -1.136 RESID 67 (A): HA 3.597 3.597 4.117 -0.520 RESID 67 (A): C 178.770 178.770 177.502 1.268 RESID 67 (A): CA 53.850 53.850 54.507 -0.657 RESID 67 (A): CB 18.640 18.640 19.189 -0.549 RESID 67 (A): H 8.460 8.460 8.270 0.190 RESID 68 (D): N 117.850 117.850 118.141 -0.291 RESID 68 (D): HA 4.340 4.340 4.400 -0.060 RESID 68 (D): C 177.780 177.780 177.146 0.634 RESID 68 (D): CA 56.760 56.760 56.663 0.097 RESID 68 (D): CB 40.900 40.900 40.533 0.367 RESID 68 (D): H 7.980 7.980 8.445 -0.465 RESID 69 (K): N 115.790 115.790 117.546 -1.756 RESID 69 (K): HA 4.119 4.119 4.312 -0.193 RESID 69 (K): C 177.130 177.130 176.620 0.510 RESID 69 (K): CA 56.150 56.150 55.966 0.184 RESID 69 (K): CB 34.010 34.010 32.946 1.064 RESID 69 (K): H 7.390 7.390 7.759 -0.369 RESID 70 (G): N 110.040 110.040 108.332 1.708 RESID 70 (G): C 174.040 174.040 173.719 0.321 RESID 70 (G): CA 46.830 46.830 45.641 1.189 RESID 70 (G): H 8.030 8.030 7.689 0.341 RESID 71 (I): N 115.810 115.810 120.272 -4.462 RESID 71 (I): HA 4.861 4.861 4.731 0.130 RESID 71 (I): C 175.520 175.520 174.149 1.371 RESID 71 (I): CA 59.420 59.420 60.777 -1.357 RESID 71 (I): CB 42.240 42.240 41.406 0.834 RESID 71 (I): H 6.990 6.990 8.412 -1.422 RESID 72 (F): N 132.630 132.630 130.028 2.602 RESID 72 (F): HA 5.377 5.377 5.359 0.018 RESID 72 (F): C 173.310 173.310 173.972 -0.662 RESID 72 (F): CA 56.150 56.150 54.647 1.503 RESID 72 (F): CB 41.630 41.630 40.888 0.743 RESID 72 (F): H 9.720 9.720 9.511 0.209 RESID 73 (T): N 124.190 124.190 125.309 -1.119 RESID 73 (T): HA 5.047 5.047 5.044 0.003 RESID 73 (T): C 172.660 172.660 172.963 -0.303 RESID 73 (T): CA 61.480 61.480 60.658 0.822 RESID 73 (T): CB 69.950 69.950 70.081 -0.131 RESID 73 (T): H 8.610 8.610 9.173 -0.563 RESID 74 (I): N 125.780 125.780 127.081 -1.301 RESID 74 (I): HA 4.557 4.557 4.932 -0.375 RESID 74 (I): C 171.480 171.480 173.610 -2.130 RESID 74 (I): CA 59.060 59.060 59.039 0.021 RESID 74 (I): CB 41.510 41.510 41.745 -0.235 RESID 74 (I): H 8.850 8.850 8.125 0.725 RESID 75 (R): N 127.330 127.330 127.922 -0.592 RESID 75 (R): HA 4.859 4.859 4.404 0.455 RESID 75 (R): C 174.790 174.790 174.584 0.206 RESID 75 (R): CA 54.460 54.460 55.041 -0.581 RESID 75 (R): CB 31.460 31.460 31.236 0.224 RESID 75 (R): H 8.320 8.320 8.621 -0.301 RESID 76 (L): N 125.120 125.120 122.418 2.702 RESID 76 (L): HA 4.819 4.819 4.767 0.052 RESID 76 (L): CA 50.530 50.530 51.788 -1.258 RESID 76 (L): CB 43.070 43.070 44.233 -1.163 RESID 76 (L): H 9.300 9.300 7.965 1.335 RESID 77 (P): HA 4.114 4.114 4.639 -0.525 RESID 77 (P): C 176.430 176.430 176.673 -0.243 RESID 77 (P): CA 62.080 62.080 62.075 0.005 RESID 77 (P): CB 31.220 31.220 32.440 -1.220 RESID 78 (K): N 122.800 122.800 119.505 3.295 RESID 78 (K): HA 4.062 4.062 4.628 -0.566 RESID 78 (K): C 176.590 176.590 176.675 -0.085 RESID 78 (K): CA 57.730 57.730 54.568 3.162 RESID 78 (K): CB 32.800 32.800 34.491 -1.691 RESID 78 (K): H 7.790 7.790 7.661 0.129 RESID 79 (E): N 124.540 124.540 122.503 2.037 RESID 79 (E): HA 3.689 3.689 4.218 -0.529 RESID 79 (E): C 176.300 176.300 176.132 0.168 RESID 79 (E): CA 59.420 59.420 57.661 1.759 RESID 79 (E): CB 30.500 30.500 30.177 0.323 RESID 79 (E): H 8.520 8.520 8.718 -0.198 RESID 80 (T): N 115.960 115.960 116.181 -0.221 RESID 80 (T): HA 4.485 4.485 4.663 -0.178 RESID 80 (T): CA 59.120 59.120 60.760 -1.640 RESID 80 (T): CB 69.330 69.330 69.726 -0.396 RESID 80 (T): H 9.070 9.070 7.810 1.260 RESID 81 (P): HA 4.070 4.070 3.994 0.076 RESID 81 (P): C 177.860 177.860 178.049 -0.189 RESID 81 (P): CA 63.900 63.900 63.744 0.156 RESID 81 (P): CB 31.460 31.460 31.988 -0.528 RESID 82 (G): N 113.580 113.580 109.559 4.021 RESID 82 (G): C 174.870 174.870 174.472 0.398 RESID 82 (G): CA 45.140 45.140 44.982 0.158 RESID 82 (G): H 9.150 9.150 8.413 0.737 RESID 83 (Q): N 122.820 122.820 120.135 2.685 RESID 83 (Q): HA 4.159 4.159 4.427 -0.268 RESID 83 (Q): C 175.180 175.180 175.193 -0.013 RESID 83 (Q): CA 56.390 56.390 55.253 1.137 RESID 83 (Q): CB 29.410 29.410 30.173 -0.763 RESID 83 (Q): H 7.960 7.960 7.454 0.506 RESID 84 (H): N 131.340 131.340 124.745 6.595 RESID 84 (H): HA 4.299 4.299 4.942 -0.643 RESID 84 (H): C 175.300 175.300 173.934 1.366 RESID 84 (H): CA 56.640 56.640 54.721 1.919 RESID 84 (H): CB 30.980 30.980 32.224 -1.244 RESID 84 (H): H 9.220 9.220 8.525 0.695 RESID 85 (F): N 130.320 130.320 125.748 4.572 RESID 85 (F): HA 4.722 4.722 4.491 0.231 RESID 85 (F): C 174.890 174.890 175.453 -0.563 RESID 85 (F): CA 54.580 54.580 55.238 -0.658 RESID 85 (F): CB 36.430 36.430 37.313 -0.883 RESID 85 (F): H 9.130 9.130 8.568 0.562 RESID 86 (E): N 126.010 126.010 124.323 1.687 RESID 86 (E): HA 4.199 4.199 4.400 -0.201 RESID 86 (E): C 177.000 177.000 177.576 -0.576 RESID 86 (E): CA 55.910 55.910 56.709 -0.799 RESID 86 (E): CB 30.620 30.620 30.898 -0.278 RESID 86 (E): H 8.900 8.900 7.962 0.938 RESID 87 (G): N 108.540 108.540 108.439 0.101 RESID 87 (G): C 177.370 177.370 175.395 1.975 RESID 87 (G): CA 46.590 46.590 46.313 0.277 RESID 87 (G): H 8.610 8.610 8.811 -0.201 RESID 88 (L): N 119.830 119.830 119.685 0.145 RESID 88 (L): HA 3.775 3.775 4.005 -0.230 RESID 88 (L): C 177.500 177.500 177.785 -0.285 RESID 88 (L): CA 57.850 57.850 57.599 0.251 RESID 88 (L): CB 40.780 40.780 41.983 -1.203 RESID 88 (L): H 8.370 8.370 7.902 0.468 RESID 89 (N): N 112.390 112.390 114.970 -2.580 RESID 89 (N): HA 4.524 4.524 4.624 -0.100 RESID 89 (N): C 175.440 175.440 174.899 0.541 RESID 89 (N): CA 54.340 54.340 54.394 -0.054 RESID 89 (N): CB 37.030 37.030 37.696 -0.666 RESID 89 (N): H 8.470 8.470 8.363 0.107 RESID 90 (M): N 117.460 117.460 117.529 -0.069 RESID 90 (M): HA 4.626 4.626 4.462 0.164 RESID 90 (M): C 176.040 176.040 177.133 -1.093 RESID 90 (M): CA 54.340 54.340 55.811 -1.471 RESID 90 (M): CB 32.550 32.550 34.452 -1.902 RESID 90 (M): H 7.460 7.460 7.525 -0.065 RESID 91 (L): N 121.330 121.330 122.530 -1.200 RESID 91 (L): HA 4.277 4.277 4.206 0.071 RESID 91 (L): C 176.870 176.870 176.314 0.556 RESID 91 (L): CA 56.390 56.390 56.635 -0.245 RESID 91 (L): CB 42.480 42.480 42.501 -0.021 RESID 91 (L): H 7.280 7.280 7.961 -0.681 RESID 92 (T): N 113.970 113.970 114.334 -0.364 RESID 92 (T): HA 4.582 4.582 4.518 0.064 RESID 92 (T): C 173.180 173.180 173.092 0.088 RESID 92 (T): CA 60.390 60.390 61.154 -0.764 RESID 92 (T): CB 71.160 71.160 70.481 0.679 RESID 92 (T): H 8.110 8.110 8.074 0.036 RESID 93 (A): N 124.650 124.650 125.821 -1.171 RESID 93 (A): HA 4.245 4.245 4.804 -0.559 RESID 93 (A): C 177.650 177.650 177.946 -0.296 RESID 93 (A): CA 52.640 52.640 51.317 1.323 RESID 93 (A): CB 19.670 19.670 20.055 -0.385 RESID 93 (A): H 8.430 8.430 8.269 0.161 RESID 94 (L): N 123.150 123.150 120.201 2.949 RESID 94 (L): HA 4.450 4.450 4.746 -0.296 RESID 94 (L): C 177.420 177.420 176.536 0.884 RESID 94 (L): CA 54.940 54.940 54.176 0.764 RESID 94 (L): CB 42.480 42.480 42.903 -0.423 RESID 94 (L): H 8.450 8.450 8.190 0.260 RESID 95 (L): N 124.390 124.390 124.452 -0.062 RESID 95 (L): HA 4.409 4.409 4.586 -0.177 RESID 95 (L): C 175.990 175.990 177.008 -1.018 RESID 95 (L): CA 55.060 55.060 55.120 -0.060 RESID 95 (L): CB 42.360 42.360 41.893 0.467 RESID 95 (L): H 8.380 8.380 8.522 -0.142 N HA C CA CB H RESID 3 (T): 0.984 0.750 ----- -0.337 0.869 0.635 RESID 4 (P): ----- 0.275 -0.679 -0.421 -0.384 ----- RESID 5 (A): -3.406 0.060 -0.690 1.147 1.322 -0.020 RESID 6 (F): -3.551 0.926 -2.316 -2.002 1.985 -0.226 RESID 7 (D): 0.072 -0.019 0.532 -0.433 0.313 0.166 RESID 8 (L): 2.787 0.696 -0.874 -0.067 1.873 0.356 RESID 9 (S): -1.478 -0.378 -1.529 0.001 -0.012 0.100 RESID 10 (Q): -6.958 0.732 -1.910 -0.281 1.399 0.410 RESID 11 (D): 1.699 -0.298 ----- 0.915 -1.404 0.074 RESID 12 (P): ----- -0.400 -0.734 2.332 -0.075 ----- RESID 13 (D): -5.602 0.001 2.560 1.145 2.494 -0.557 RESID 14 (F): 3.006 0.206 1.544 0.272 -0.142 0.563 RESID 15 (L): 2.410 -0.025 0.056 -1.099 0.505 0.308 RESID 16 (T): -0.799 -0.061 -0.888 0.719 -1.033 0.244 RESID 17 (I): 2.033 0.276 -1.035 0.326 -1.081 0.500 RESID 18 (A): 3.788 -0.141 0.940 -0.362 -1.081 0.179 RESID 19 (I): 1.124 -0.140 0.120 0.892 -0.119 1.119 RESID 20 (R): -0.263 -0.153 0.343 0.466 -1.670 -0.114 RESID 21 (V): -1.316 -0.485 -0.060 -1.970 -1.983 0.326 RESID 22 (S): -3.097 -0.169 -0.870 1.020 -0.326 -0.706 RESID 23 (Y): -0.527 0.029 0.300 0.996 0.247 0.146 RESID 24 (A): -0.400 0.213 -0.517 -0.556 0.812 0.133 RESID 25 (R): -2.398 0.059 0.670 -0.453 -0.011 -0.232 RESID 26 (V): 5.014 -0.862 -0.015 1.239 -1.067 0.216 RESID 27 (S): -2.140 -0.106 -0.746 -1.927 0.037 -0.534 RESID 28 (E): 0.769 0.202 -0.170 0.161 -0.672 -0.366 RESID 29 (F): 1.008 -0.280 -1.260 1.536 -0.485 0.067 RESID 30 (D): 1.308 0.021 -0.388 0.459 1.259 0.013 RESID 31 (V): 0.670 -0.050 -0.942 -0.379 2.314 -0.083 RESID 32 (Y): 0.266 -0.067 -1.148 0.171 1.066 0.188 RESID 33 (F): 0.572 -0.915 -1.780 0.177 -1.567 -0.725 RESID 34 (E): -1.604 -0.671 -0.987 1.564 -0.373 -0.956 RESID 35 (G): 2.913 ----- -2.054 1.629 ----- 0.092 RESID 36 (S): 9.685 0.856 -0.556 -2.465 1.173 0.158 RESID 37 (D): 2.572 0.191 -0.410 0.891 1.922 0.967 RESID 38 (F): -5.639 -0.470 -0.523 0.455 0.752 -0.525 RESID 39 (K): -1.666 -0.206 -1.877 0.600 1.380 -0.213 RESID 40 (F): -1.294 -0.393 -1.217 0.341 0.942 0.024 RESID 41 (Y): -1.956 0.290 -0.781 -0.536 2.392 -0.236 RESID 42 (A): 3.279 -0.675 -1.152 0.580 -0.177 -0.339 RESID 43 (K): 0.900 -0.282 ----- -0.761 3.231 -0.466 RESID 44 (P): ----- 0.604 -2.083 -0.162 2.452 ----- RESID 45 (Y): 10.545 1.233 0.528 1.379 2.808 2.150 RESID 46 (F): 0.870 -0.021 -1.948 1.270 2.318 0.708 RESID 47 (L): 3.988 -0.103 -3.290 -0.846 2.755 -0.260 RESID 48 (R): 0.634 0.211 -0.886 -0.857 1.635 0.049 RESID 49 (L): -6.870 0.018 0.085 -1.049 3.043 -0.189 RESID 50 (T): -0.592 -0.002 -0.041 0.049 0.695 0.157 RESID 51 (L): -0.217 -0.133 ----- -0.155 0.298 0.855 RESID 52 (P): ----- 0.030 -1.584 -0.374 -1.718 ----- RESID 53 (G): -1.662 ----- -1.624 0.613 ----- 0.130 RESID 54 (R): -3.847 -0.305 1.979 0.722 -1.340 -0.240 RESID 55 (I): -6.270 0.405 0.059 -0.561 2.151 -0.046 RESID 56 (V): -7.133 0.393 -2.170 -1.600 1.614 0.515 RESID 57 (E): -2.245 -0.516 1.388 -0.112 -1.739 -0.165 RESID 58 (N): -0.731 -0.115 0.510 -0.987 -1.561 -0.954 RESID 59 (G): 3.409 ----- 0.271 0.326 ----- 1.058 RESID 60 (S): -1.162 0.053 -0.970 -0.420 0.695 0.154 RESID 61 (E): 3.792 0.500 -0.827 -1.626 0.030 0.546 RESID 62 (Q): 2.047 0.082 1.473 0.012 -1.695 0.067 RESID 63 (G): 0.901 ----- -1.000 0.106 ----- 0.298 RESID 64 (S): -4.897 -0.175 -1.228 -1.266 0.037 -0.769 RESID 65 (Y): -3.422 -0.235 -0.909 -1.194 0.202 0.286 RESID 66 (D): 1.997 -0.107 0.452 -0.761 -1.968 -0.370 RESID 67 (A): -1.136 -0.520 1.268 -0.657 -0.549 0.190 RESID 68 (D): -0.291 -0.060 0.634 0.097 0.367 -0.465 RESID 69 (K): -1.756 -0.193 0.510 0.184 1.064 -0.369 RESID 70 (G): 1.708 ----- 0.321 1.189 ----- 0.341 RESID 71 (I): -4.462 0.130 1.371 -1.357 0.834 -1.422 RESID 72 (F): 2.602 0.018 -0.662 1.503 0.743 0.209 RESID 73 (T): -1.119 0.003 -0.303 0.822 -0.131 -0.563 RESID 74 (I): -1.301 -0.375 -2.130 0.021 -0.235 0.725 RESID 75 (R): -0.592 0.455 0.206 -0.581 0.224 -0.301 RESID 76 (L): 2.702 0.052 ----- -1.258 -1.163 1.335 RESID 77 (P): ----- -0.525 -0.243 0.005 -1.220 ----- RESID 78 (K): 3.295 -0.566 -0.085 3.162 -1.691 0.129 RESID 79 (E): 2.037 -0.529 0.168 1.759 0.323 -0.198 RESID 80 (T): -0.221 -0.178 ----- -1.640 -0.396 1.260 RESID 81 (P): ----- 0.076 -0.189 0.156 -0.528 ----- RESID 82 (G): 4.021 ----- 0.398 0.158 ----- 0.737 RESID 83 (Q): 2.685 -0.268 -0.013 1.137 -0.763 0.506 RESID 84 (H): 6.595 -0.643 1.366 1.919 -1.244 0.695 RESID 85 (F): 4.572 0.231 -0.563 -0.658 -0.883 0.562 RESID 86 (E): 1.687 -0.201 -0.576 -0.799 -0.278 0.938 RESID 87 (G): 0.101 ----- 1.975 0.277 ----- -0.201 RESID 88 (L): 0.145 -0.230 -0.285 0.251 -1.203 0.468 RESID 89 (N): -2.580 -0.100 0.541 -0.054 -0.666 0.107 RESID 90 (M): -0.069 0.164 -1.093 -1.471 -1.902 -0.065 RESID 91 (L): -1.200 0.071 0.556 -0.245 -0.021 -0.681 RESID 92 (T): -0.364 0.064 0.088 -0.764 0.679 0.036 RESID 93 (A): -1.171 -0.559 -0.296 1.323 -0.385 0.161 RESID 94 (L): 2.949 -0.296 0.884 0.764 -0.423 0.260 RESID 95 (L): -0.062 -0.177 -1.018 -0.060 0.467 -0.142 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 88 Average Difference: -0.112 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 101 Average Difference: 0.063 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 88 Average Difference: 0.345 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 94 Average Difference: -0.028 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 87 Average Difference: -0.205 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 88 Average Difference: -0.104 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 121.785 1.385 RESID 2 (L): HA 4.588 4.588 4.972 -0.384 RESID 2 (L): C 176.260 176.260 176.324 -0.064 RESID 2 (L): CA 53.730 53.730 54.993 -1.263 RESID 2 (L): CB 44.290 44.290 43.387 0.903 RESID 2 (L): H 8.690 8.690 8.252 0.438 RESID 3 (T): N 120.960 120.960 119.130 1.830 RESID 3 (T): HA 5.193 5.193 4.426 0.767 RESID 3 (T): CA 59.990 59.990 61.160 -1.170 RESID 3 (T): CB 69.950 69.950 68.876 1.074 RESID 3 (T): H 8.850 8.850 8.301 0.549 RESID 4 (P): HA 4.718 4.718 4.314 0.404 RESID 4 (P): C 175.870 175.870 176.580 -0.710 RESID 4 (P): CA 62.080 62.080 62.397 -0.317 RESID 4 (P): CB 31.950 31.950 32.212 -0.262 RESID 5 (A): N 122.560 122.560 126.811 -4.251 RESID 5 (A): HA 4.348 4.348 4.255 0.093 RESID 5 (A): C 176.360 176.360 176.854 -0.494 RESID 5 (A): CA 52.280 52.280 51.159 1.121 RESID 5 (A): CB 18.880 18.880 16.993 1.887 RESID 5 (A): H 8.400 8.400 8.359 0.041 RESID 6 (F): N 115.160 115.160 119.552 -4.392 RESID 6 (F): HA 5.537 5.537 4.395 1.142 RESID 6 (F): C 172.590 172.590 174.831 -2.241 RESID 6 (F): CA 55.430 55.430 57.699 -2.269 RESID 6 (F): CB 42.240 42.240 39.533 2.707 RESID 6 (F): H 7.740 7.740 8.063 -0.323 RESID 7 (D): N 118.960 118.960 119.956 -0.996 RESID 7 (D): HA 4.813 4.813 4.750 0.063 RESID 7 (D): C 174.530 174.530 174.672 -0.142 RESID 7 (D): CA 53.370 53.370 53.723 -0.353 RESID 7 (D): CB 45.380 45.380 45.422 -0.042 RESID 7 (D): H 8.910 8.910 8.673 0.237 RESID 8 (L): N 123.470 123.470 123.226 0.244 RESID 8 (L): HA 5.284 5.284 4.657 0.627 RESID 8 (L): C 175.420 175.420 176.086 -0.666 RESID 8 (L): CA 53.850 53.850 53.820 0.030 RESID 8 (L): CB 45.620 45.620 43.769 1.851 RESID 8 (L): H 8.750 8.750 8.157 0.593 RESID 9 (S): N 115.920 115.920 117.164 -1.244 RESID 9 (S): HA 4.486 4.486 4.764 -0.278 RESID 9 (S): C 171.680 171.680 173.273 -1.593 RESID 9 (S): CA 57.000 57.000 56.831 0.169 RESID 9 (S): CB 65.590 65.590 65.878 -0.288 RESID 9 (S): H 8.860 8.860 8.788 0.072 RESID 10 (Q): N 115.230 115.230 121.640 -6.410 RESID 10 (Q): HA 5.375 5.375 4.451 0.924 RESID 10 (Q): C 172.130 172.130 173.300 -1.170 RESID 10 (Q): CA 54.270 54.270 54.515 -0.245 RESID 10 (Q): CB 32.990 32.990 30.953 2.037 RESID 10 (Q): H 8.800 8.800 8.267 0.533 RESID 11 (D): N 124.270 124.270 123.523 0.747 RESID 11 (D): HA 4.768 4.768 5.094 -0.326 RESID 11 (D): CA 52.530 52.530 50.944 1.586 RESID 11 (D): CB 42.200 42.200 42.224 -0.024 RESID 11 (D): H 8.680 8.680 8.268 0.412 RESID 12 (P): HA 4.050 4.050 4.519 -0.469 RESID 12 (P): C 175.290 175.290 175.690 -0.400 RESID 12 (P): CA 66.920 66.920 64.452 2.468 RESID 12 (P): CB 31.950 31.950 32.083 -0.133 RESID 13 (D): N 110.550 110.550 113.460 -2.910 RESID 13 (D): HA 4.632 4.632 4.618 0.014 RESID 13 (D): C 176.480 176.480 174.377 2.103 RESID 13 (D): CA 54.940 54.940 53.654 1.286 RESID 13 (D): CB 44.410 44.410 41.960 2.450 RESID 13 (D): H 7.990 7.990 8.410 -0.420 RESID 14 (F): N 118.880 118.880 116.467 2.413 RESID 14 (F): HA 5.049 5.049 4.883 0.166 RESID 14 (F): C 174.690 174.690 173.245 1.445 RESID 14 (F): CA 57.600 57.600 57.341 0.259 RESID 14 (F): CB 42.960 42.960 42.515 0.445 RESID 14 (F): H 8.390 8.390 8.035 0.355 RESID 15 (L): N 123.990 123.990 121.295 2.695 RESID 15 (L): HA 4.613 4.613 4.688 -0.075 RESID 15 (L): C 174.780 174.780 174.737 0.043 RESID 15 (L): CA 53.250 53.250 54.586 -1.336 RESID 15 (L): CB 45.020 45.020 44.069 0.951 RESID 15 (L): H 9.200 9.200 8.926 0.274 RESID 16 (T): N 122.960 122.960 123.640 -0.680 RESID 16 (T): HA 4.849 4.849 4.997 -0.148 RESID 16 (T): C 172.810 172.810 173.570 -0.760 RESID 16 (T): CA 62.690 62.690 61.615 1.075 RESID 16 (T): CB 69.340 69.340 70.878 -1.538 RESID 16 (T): H 9.000 9.000 8.799 0.201 RESID 17 (I): N 126.630 126.630 121.689 4.941 RESID 17 (I): HA 4.439 4.439 4.258 0.181 RESID 17 (I): C 172.580 172.580 173.381 -0.801 RESID 17 (I): CA 60.030 60.030 59.303 0.727 RESID 17 (I): CB 39.450 39.450 41.564 -2.114 RESID 17 (I): H 8.680 8.680 8.112 0.568 RESID 18 (A): N 130.190 130.190 125.497 4.693 RESID 18 (A): HA 5.215 5.215 5.313 -0.098 RESID 18 (A): C 176.660 176.660 175.625 1.035 RESID 18 (A): CA 49.980 49.980 50.529 -0.548 RESID 18 (A): CB 20.570 20.570 21.808 -1.238 RESID 18 (A): H 8.490 8.490 8.377 0.113 RESID 19 (I): N 124.920 124.920 123.160 1.760 RESID 19 (I): HA 4.307 4.307 4.502 -0.195 RESID 19 (I): C 174.710 174.710 174.792 -0.082 RESID 19 (I): CA 60.990 60.990 60.125 0.865 RESID 19 (I): CB 40.900 40.900 40.871 0.029 RESID 19 (I): H 9.590 9.590 8.464 1.126 RESID 20 (R): N 128.960 128.960 128.323 0.637 RESID 20 (R): HA 4.642 4.642 4.904 -0.262 RESID 20 (R): C 174.890 174.890 175.049 -0.159 RESID 20 (R): CA 56.030 56.030 55.595 0.435 RESID 20 (R): CB 29.530 29.530 31.172 -1.642 RESID 20 (R): H 8.600 8.600 8.599 0.001 RESID 21 (V): N 120.400 120.400 121.059 -0.659 RESID 21 (V): HA 4.010 4.010 4.418 -0.408 RESID 21 (V): C 174.950 174.950 174.857 0.093 RESID 21 (V): CA 59.420 59.420 59.939 -0.519 RESID 21 (V): CB 33.280 33.280 34.907 -1.627 RESID 21 (V): H 8.020 8.020 7.731 0.289 RESID 22 (S): N 118.050 118.050 119.899 -1.849 RESID 22 (S): HA 4.540 4.540 4.714 -0.174 RESID 22 (S): C 174.110 174.110 175.382 -1.272 RESID 22 (S): CA 59.540 59.540 58.339 1.201 RESID 22 (S): CB 63.600 63.600 64.318 -0.718 RESID 22 (S): H 7.770 7.770 8.468 -0.698 RESID 23 (Y): N 120.870 120.870 121.607 -0.737 RESID 23 (Y): HA 4.493 4.493 4.478 0.015 RESID 23 (Y): C 175.310 175.310 175.698 -0.388 RESID 23 (Y): CA 58.210 58.210 56.801 1.409 RESID 23 (Y): CB 37.880 37.880 37.886 -0.006 RESID 23 (Y): H 8.300 8.300 8.069 0.231 RESID 24 (A): N 122.670 122.670 120.758 1.912 RESID 24 (A): HA 4.303 4.303 3.873 0.430 RESID 24 (A): C 177.160 177.160 177.789 -0.629 RESID 24 (A): CA 52.520 52.520 53.108 -0.588 RESID 24 (A): CB 19.730 19.730 18.662 1.069 RESID 24 (A): H 7.910 7.910 7.882 0.028 RESID 25 (R): N 119.060 119.060 125.459 -6.399 RESID 25 (R): HA 4.346 4.346 4.304 0.042 RESID 25 (R): C 175.830 175.830 177.000 -1.170 RESID 25 (R): CA 55.550 55.550 57.520 -1.970 RESID 25 (R): CB 30.500 30.500 31.301 -0.801 RESID 25 (R): H 8.220 8.220 8.097 0.123 RESID 26 (V): N 118.660 118.660 118.048 0.612 RESID 26 (V): HA 3.454 3.454 4.065 -0.611 RESID 26 (V): C 175.700 175.700 176.322 -0.622 RESID 26 (V): CA 61.960 61.960 62.513 -0.553 RESID 26 (V): CB 32.800 32.800 32.697 0.103 RESID 26 (V): H 7.650 7.650 7.961 -0.311 RESID 27 (S): N 116.090 116.090 118.239 -2.149 RESID 27 (S): HA 4.183 4.183 4.319 -0.136 RESID 27 (S): C 173.750 173.750 174.841 -1.091 RESID 27 (S): CA 58.570 58.570 60.446 -1.876 RESID 27 (S): CB 63.530 63.530 63.375 0.155 RESID 27 (S): H 8.180 8.180 8.541 -0.361 RESID 28 (E): N 120.070 120.070 120.176 -0.106 RESID 28 (E): HA 4.203 4.203 4.088 0.115 RESID 28 (E): C 174.790 174.790 175.331 -0.541 RESID 28 (E): CA 55.550 55.550 55.257 0.293 RESID 28 (E): CB 30.620 30.620 30.691 -0.071 RESID 28 (E): H 7.400 7.400 7.848 -0.448 RESID 29 (F): N 120.340 120.340 121.495 -1.155 RESID 29 (F): HA 4.487 4.487 4.574 -0.087 RESID 29 (F): C 174.580 174.580 175.768 -1.188 RESID 29 (F): CA 55.790 55.790 55.135 0.655 RESID 29 (F): CB 39.690 39.690 39.962 -0.272 RESID 29 (F): H 7.820 7.820 7.927 -0.107 RESID 30 (D): N 123.670 123.670 122.184 1.486 RESID 30 (D): HA 4.817 4.817 4.758 0.059 RESID 30 (D): C 174.040 174.040 174.394 -0.354 RESID 30 (D): CA 53.850 53.850 53.754 0.096 RESID 30 (D): CB 43.450 43.450 42.643 0.807 RESID 30 (D): H 8.420 8.420 8.831 -0.411 RESID 31 (V): N 123.010 123.010 122.447 0.563 RESID 31 (V): HA 4.768 4.768 5.127 -0.359 RESID 31 (V): C 173.980 173.980 175.352 -1.372 RESID 31 (V): CA 60.510 60.510 60.044 0.466 RESID 31 (V): CB 34.730 34.730 32.881 1.849 RESID 31 (V): H 8.270 8.270 8.442 -0.172 RESID 32 (Y): N 127.340 127.340 127.487 -0.147 RESID 32 (Y): HA 4.624 4.624 4.766 -0.142 RESID 32 (Y): C 172.990 172.990 174.413 -1.423 RESID 32 (Y): CA 56.520 56.520 56.269 0.251 RESID 32 (Y): CB 41.870 41.870 39.900 1.970 RESID 32 (Y): H 8.920 8.920 8.708 0.212 RESID 33 (F): N 121.160 121.160 120.674 0.486 RESID 33 (F): HA 5.106 5.106 5.949 -0.843 RESID 33 (F): C 173.100 173.100 174.808 -1.708 RESID 33 (F): CA 55.310 55.310 55.427 -0.117 RESID 33 (F): CB 40.420 40.420 42.073 -1.653 RESID 33 (F): H 7.510 7.510 8.342 -0.832 RESID 34 (E): N 120.460 120.460 123.376 -2.916 RESID 34 (E): HA 4.099 4.099 4.959 -0.860 RESID 34 (E): C 175.700 175.700 176.750 -1.050 RESID 34 (E): CA 56.640 56.640 55.201 1.439 RESID 34 (E): CB 31.340 31.340 30.776 0.564 RESID 34 (E): H 8.190 8.190 8.453 -0.263 RESID 35 (G): N 117.400 117.400 116.403 0.997 RESID 35 (G): C 173.120 173.120 174.832 -1.712 RESID 35 (G): CA 47.680 47.680 47.353 0.327 RESID 35 (G): H 9.240 9.240 8.761 0.479 RESID 36 (S): N 122.510 122.510 116.885 5.625 RESID 36 (S): HA 4.795 4.795 4.739 0.056 RESID 36 (S): C 172.680 172.680 172.463 0.217 RESID 36 (S): CA 57.360 57.360 58.020 -0.660 RESID 36 (S): CB 64.500 64.500 65.273 -0.773 RESID 36 (S): H 8.930 8.930 8.531 0.399 RESID 37 (D): N 123.120 123.120 123.468 -0.348 RESID 37 (D): HA 5.192 5.192 5.094 0.098 RESID 37 (D): C 174.170 174.170 174.126 0.044 RESID 37 (D): CA 54.340 54.340 53.976 0.364 RESID 37 (D): CB 43.810 43.810 43.260 0.550 RESID 37 (D): H 8.600 8.600 7.967 0.633 RESID 38 (F): N 122.850 122.850 128.812 -5.962 RESID 38 (F): HA 5.053 5.053 5.691 -0.638 RESID 38 (F): C 172.810 172.810 173.450 -0.640 RESID 38 (F): CA 57.000 57.000 56.492 0.508 RESID 38 (F): CB 43.080 43.080 42.415 0.665 RESID 38 (F): H 8.340 8.340 8.883 -0.543 RESID 39 (K): N 126.630 126.630 127.855 -1.225 RESID 39 (K): HA 4.816 4.816 5.276 -0.460 RESID 39 (K): C 172.540 172.540 174.641 -2.101 RESID 39 (K): CA 54.890 54.890 54.016 0.874 RESID 39 (K): CB 36.790 36.790 35.829 0.961 RESID 39 (K): H 8.690 8.690 8.635 0.055 RESID 40 (F): N 123.910 123.910 125.710 -1.800 RESID 40 (F): HA 4.923 4.923 5.127 -0.204 RESID 40 (F): C 171.900 171.900 173.244 -1.344 RESID 40 (F): CA 55.910 55.910 55.513 0.397 RESID 40 (F): CB 43.450 43.450 41.936 1.514 RESID 40 (F): H 8.750 8.750 8.842 -0.092 RESID 41 (Y): N 126.490 126.490 127.087 -0.597 RESID 41 (Y): HA 4.958 4.958 5.045 -0.087 RESID 41 (Y): C 173.070 173.070 174.200 -1.130 RESID 41 (Y): CA 55.670 55.670 56.269 -0.599 RESID 41 (Y): CB 41.510 41.510 40.299 1.211 RESID 41 (Y): H 8.450 8.450 9.139 -0.689 RESID 42 (A): N 129.720 129.720 125.856 3.864 RESID 42 (A): HA 4.024 4.024 4.627 -0.603 RESID 42 (A): C 174.350 174.350 176.110 -1.760 RESID 42 (A): CA 51.190 51.190 50.483 0.707 RESID 42 (A): CB 20.330 20.330 19.075 1.255 RESID 42 (A): H 7.970 7.970 8.574 -0.604 RESID 43 (K): N 124.250 124.250 119.091 5.159 RESID 43 (K): HA 3.634 3.634 4.034 -0.400 RESID 43 (K): CA 56.260 56.260 58.142 -1.882 RESID 43 (K): CB 32.860 32.860 29.572 3.288 RESID 43 (K): H 7.850 7.850 8.280 -0.430 RESID 44 (P): HA 4.487 4.487 4.487 0.000 RESID 44 (P): C 173.980 173.980 175.734 -1.754 RESID 44 (P): CA 64.380 64.380 63.819 0.561 RESID 44 (P): CB 34.010 34.010 32.173 1.837 RESID 45 (Y): N 126.840 126.840 119.638 7.202 RESID 45 (Y): HA 5.274 5.274 4.651 0.623 RESID 45 (Y): C 175.290 175.290 173.891 1.399 RESID 45 (Y): CA 58.330 58.330 55.329 3.001 RESID 45 (Y): CB 40.300 40.300 38.583 1.717 RESID 45 (Y): H 9.360 9.360 7.433 1.927 RESID 46 (F): N 121.470 121.470 125.919 -4.449 RESID 46 (F): HA 5.422 5.422 5.280 0.142 RESID 46 (F): C 173.180 173.180 173.641 -0.461 RESID 46 (F): CA 56.520 56.520 55.355 1.165 RESID 46 (F): CB 43.930 43.930 41.443 2.487 RESID 46 (F): H 8.870 8.870 8.765 0.105 RESID 47 (L): N 129.700 129.700 129.975 -0.275 RESID 47 (L): HA 4.565 4.565 4.204 0.361 RESID 47 (L): C 171.770 171.770 174.349 -2.579 RESID 47 (L): CA 53.130 53.130 53.590 -0.460 RESID 47 (L): CB 47.560 47.560 45.312 2.248 RESID 47 (L): H 8.850 8.850 8.746 0.104 RESID 48 (R): N 127.760 127.760 126.977 0.783 RESID 48 (R): HA 5.283 5.283 5.117 0.166 RESID 48 (R): C 174.090 174.090 174.632 -0.542 RESID 48 (R): CA 54.100 54.100 54.764 -0.664 RESID 48 (R): CB 33.160 33.160 31.252 1.908 RESID 48 (R): H 8.620 8.620 8.136 0.484 RESID 49 (L): N 122.890 122.890 129.443 -6.553 RESID 49 (L): HA 4.855 4.855 4.756 0.099 RESID 49 (L): C 175.880 175.880 175.885 -0.005 RESID 49 (L): CA 52.880 52.880 53.883 -1.003 RESID 49 (L): CB 47.800 47.800 45.276 2.524 RESID 49 (L): H 8.970 8.970 9.262 -0.292 RESID 50 (T): N 118.610 118.610 120.436 -1.826 RESID 50 (T): HA 4.862 4.862 4.701 0.161 RESID 50 (T): C 174.610 174.610 174.660 -0.050 RESID 50 (T): CA 61.110 61.110 61.958 -0.848 RESID 50 (T): CB 69.220 69.220 68.449 0.771 RESID 50 (T): H 8.670 8.670 8.550 0.120 RESID 51 (L): N 126.300 126.300 127.923 -1.623 RESID 51 (L): HA 4.302 4.302 4.589 -0.287 RESID 51 (L): CA 52.650 52.650 52.353 0.297 RESID 51 (L): CB 41.950 41.950 41.495 0.455 RESID 51 (L): H 9.540 9.540 8.080 1.460 RESID 52 (P): HA 4.401 4.401 4.183 0.218 RESID 52 (P): C 174.240 174.240 175.029 -0.789 RESID 52 (P): CA 62.690 62.690 62.396 0.294 RESID 52 (P): CB 30.620 30.620 30.329 0.291 RESID 53 (G): N 105.990 105.990 111.514 -5.524 RESID 53 (G): C 170.520 170.520 172.532 -2.012 RESID 53 (G): CA 43.450 43.450 44.590 -1.141 RESID 53 (G): H 6.550 6.550 7.741 -1.191 RESID 54 (R): N 115.660 115.660 119.992 -4.332 RESID 54 (R): HA 4.347 4.347 5.344 -0.997 RESID 54 (R): C 176.940 176.940 174.995 1.945 RESID 54 (R): CA 55.890 55.890 54.514 1.376 RESID 54 (R): CB 32.310 32.310 33.420 -1.110 RESID 54 (R): H 8.210 8.210 8.682 -0.472 RESID 55 (I): N 118.910 118.910 124.073 -5.163 RESID 55 (I): HA 5.003 5.003 4.584 0.419 RESID 55 (I): C 175.310 175.310 174.980 0.330 RESID 55 (I): CA 58.500 58.500 58.904 -0.404 RESID 55 (I): CB 40.950 40.950 39.871 1.079 RESID 55 (I): H 8.640 8.640 9.017 -0.377 RESID 56 (V): N 118.140 118.140 126.583 -8.443 RESID 56 (V): HA 4.438 4.438 4.009 0.429 RESID 56 (V): C 172.920 172.920 175.277 -2.357 RESID 56 (V): CA 60.510 60.510 63.057 -2.547 RESID 56 (V): CB 34.850 34.850 32.907 1.942 RESID 56 (V): H 8.330 8.330 7.895 0.435 RESID 57 (E): N 123.300 123.300 124.929 -1.629 RESID 57 (E): HA 4.358 4.358 4.878 -0.520 RESID 57 (E): C 176.350 176.350 175.616 0.734 RESID 57 (E): CA 55.890 55.890 56.101 -0.211 RESID 57 (E): CB 29.880 29.880 31.270 -1.390 RESID 57 (E): H 8.380 8.380 8.517 -0.137 RESID 58 (N): N 121.570 121.570 121.537 0.033 RESID 58 (N): HA 4.764 4.764 4.964 -0.200 RESID 58 (N): C 176.120 176.120 175.699 0.421 RESID 58 (N): CA 52.760 52.760 53.827 -1.067 RESID 58 (N): CB 38.970 38.970 39.963 -0.993 RESID 58 (N): H 8.360 8.360 9.260 -0.900 RESID 59 (G): N 112.050 112.050 108.384 3.666 RESID 59 (G): C 174.840 174.840 174.409 0.431 RESID 59 (G): CA 45.380 45.380 45.002 0.378 RESID 59 (G): H 9.350 9.350 8.326 1.024 RESID 60 (S): N 115.430 115.430 116.319 -0.889 RESID 60 (S): HA 4.536 4.536 4.682 -0.146 RESID 60 (S): C 174.140 174.140 174.842 -0.702 RESID 60 (S): CA 58.810 58.810 57.592 1.218 RESID 60 (S): CB 64.140 64.140 63.277 0.863 RESID 60 (S): H 8.350 8.350 8.270 0.080 RESID 61 (E): N 122.950 122.950 120.546 2.404 RESID 61 (E): HA 4.525 4.525 4.423 0.102 RESID 61 (E): C 175.550 175.550 175.495 0.055 RESID 61 (E): CA 56.520 56.520 56.010 0.510 RESID 61 (E): CB 29.530 29.530 30.246 -0.716 RESID 61 (E): H 8.910 8.910 7.805 1.105 RESID 62 (Q): N 120.280 120.280 118.017 2.263 RESID 62 (Q): HA 4.601 4.601 4.566 0.035 RESID 62 (Q): C 175.700 175.700 174.426 1.274 RESID 62 (Q): CA 55.430 55.430 55.072 0.358 RESID 62 (Q): CB 31.340 31.340 32.547 -1.206 RESID 62 (Q): H 8.310 8.310 8.097 0.213 RESID 63 (G): N 111.400 111.400 109.547 1.853 RESID 63 (G): C 172.550 172.550 173.060 -0.510 RESID 63 (G): CA 44.690 44.690 44.849 -0.159 RESID 63 (G): H 8.880 8.880 8.343 0.537 RESID 64 (S): N 115.080 115.080 115.474 -0.394 RESID 64 (S): HA 4.629 4.629 4.633 -0.004 RESID 64 (S): C 171.770 171.770 171.995 -0.225 RESID 64 (S): CA 57.120 57.120 57.944 -0.824 RESID 64 (S): CB 65.230 65.230 65.085 0.145 RESID 64 (S): H 8.280 8.280 9.028 -0.748 RESID 65 (Y): N 124.640 124.640 127.240 -2.600 RESID 65 (Y): HA 5.198 5.198 5.477 -0.279 RESID 65 (Y): C 173.640 173.640 174.538 -0.898 RESID 65 (Y): CA 55.670 55.670 56.767 -1.097 RESID 65 (Y): CB 40.900 40.900 41.074 -0.174 RESID 65 (Y): H 8.980 8.980 8.563 0.417 RESID 66 (D): N 128.570 128.570 127.244 1.326 RESID 66 (D): HA 4.532 4.532 4.675 -0.143 RESID 66 (D): C 175.340 175.340 175.065 0.275 RESID 66 (D): CA 51.800 51.800 52.567 -0.767 RESID 66 (D): CB 41.510 41.510 43.763 -2.253 RESID 66 (D): H 8.000 8.000 8.402 -0.402 RESID 67 (A): N 127.520 127.520 128.099 -0.579 RESID 67 (A): HA 3.597 3.597 4.132 -0.535 RESID 67 (A): C 178.770 178.770 177.978 0.792 RESID 67 (A): CA 53.850 53.850 53.959 -0.110 RESID 67 (A): CB 18.640 18.640 18.724 -0.085 RESID 67 (A): H 8.460 8.460 8.294 0.166 RESID 68 (D): N 117.850 117.850 119.344 -1.494 RESID 68 (D): HA 4.340 4.340 4.404 -0.064 RESID 68 (D): C 177.780 177.780 177.195 0.585 RESID 68 (D): CA 56.760 56.760 56.308 0.452 RESID 68 (D): CB 40.900 40.900 40.490 0.410 RESID 68 (D): H 7.980 7.980 8.555 -0.575 RESID 69 (K): N 115.790 115.790 116.466 -0.676 RESID 69 (K): HA 4.119 4.119 4.543 -0.424 RESID 69 (K): C 177.130 177.130 176.779 0.351 RESID 69 (K): CA 56.150 56.150 56.251 -0.100 RESID 69 (K): CB 34.010 34.010 32.948 1.062 RESID 69 (K): H 7.390 7.390 7.992 -0.602 RESID 70 (G): N 110.040 110.040 110.695 -0.655 RESID 70 (G): C 174.040 174.040 173.571 0.469 RESID 70 (G): CA 46.830 46.830 45.775 1.055 RESID 70 (G): H 8.030 8.030 7.829 0.201 RESID 71 (I): N 115.810 115.810 119.435 -3.625 RESID 71 (I): HA 4.861 4.861 4.741 0.120 RESID 71 (I): C 175.520 175.520 174.359 1.161 RESID 71 (I): CA 59.420 59.420 60.321 -0.901 RESID 71 (I): CB 42.240 42.240 40.840 1.400 RESID 71 (I): H 6.990 6.990 8.187 -1.197 RESID 72 (F): N 132.630 132.630 129.904 2.726 RESID 72 (F): HA 5.377 5.377 5.725 -0.348 RESID 72 (F): C 173.310 173.310 173.807 -0.497 RESID 72 (F): CA 56.150 56.150 54.577 1.573 RESID 72 (F): CB 41.630 41.630 41.959 -0.329 RESID 72 (F): H 9.720 9.720 9.244 0.476 RESID 73 (T): N 124.190 124.190 126.109 -1.919 RESID 73 (T): HA 5.047 5.047 5.133 -0.086 RESID 73 (T): C 172.660 172.660 172.741 -0.081 RESID 73 (T): CA 61.480 61.480 61.622 -0.142 RESID 73 (T): CB 69.950 69.950 70.647 -0.697 RESID 73 (T): H 8.610 8.610 9.367 -0.757 RESID 74 (I): N 125.780 125.780 127.041 -1.261 RESID 74 (I): HA 4.557 4.557 4.890 -0.333 RESID 74 (I): C 171.480 171.480 173.419 -1.939 RESID 74 (I): CA 59.060 59.060 59.581 -0.521 RESID 74 (I): CB 41.510 41.510 41.745 -0.235 RESID 74 (I): H 8.850 8.850 8.234 0.616 RESID 75 (R): N 127.330 127.330 128.021 -0.691 RESID 75 (R): HA 4.859 4.859 4.450 0.409 RESID 75 (R): C 174.790 174.790 174.926 -0.136 RESID 75 (R): CA 54.460 54.460 55.194 -0.734 RESID 75 (R): CB 31.460 31.460 31.589 -0.129 RESID 75 (R): H 8.320 8.320 8.453 -0.133 RESID 76 (L): N 125.120 125.120 121.391 3.729 RESID 76 (L): HA 4.819 4.819 4.861 -0.042 RESID 76 (L): CA 50.530 50.530 51.413 -0.883 RESID 76 (L): CB 43.070 43.070 44.489 -1.419 RESID 76 (L): H 9.300 9.300 7.962 1.338 RESID 77 (P): HA 4.114 4.114 4.669 -0.555 RESID 77 (P): C 176.430 176.430 176.420 0.010 RESID 77 (P): CA 62.080 62.080 61.751 0.329 RESID 77 (P): CB 31.220 31.220 32.479 -1.259 RESID 78 (K): N 122.800 122.800 120.326 2.474 RESID 78 (K): HA 4.062 4.062 4.312 -0.250 RESID 78 (K): C 176.590 176.590 176.460 0.130 RESID 78 (K): CA 57.730 57.730 55.017 2.713 RESID 78 (K): CB 32.800 32.800 33.717 -0.917 RESID 78 (K): H 7.790 7.790 7.808 -0.018 RESID 79 (E): N 124.540 124.540 122.280 2.260 RESID 79 (E): HA 3.689 3.689 4.214 -0.525 RESID 79 (E): C 176.300 176.300 176.021 0.279 RESID 79 (E): CA 59.420 59.420 57.531 1.889 RESID 79 (E): CB 30.500 30.500 30.324 0.176 RESID 79 (E): H 8.520 8.520 8.570 -0.050 RESID 80 (T): N 115.960 115.960 116.596 -0.636 RESID 80 (T): HA 4.485 4.485 4.662 -0.177 RESID 80 (T): CA 59.120 59.120 60.104 -0.984 RESID 80 (T): CB 69.330 69.330 69.438 -0.108 RESID 80 (T): H 9.070 9.070 7.803 1.267 RESID 81 (P): HA 4.070 4.070 3.841 0.229 RESID 81 (P): C 177.860 177.860 178.116 -0.256 RESID 81 (P): CA 63.900 63.900 64.071 -0.171 RESID 81 (P): CB 31.460 31.460 31.934 -0.474 RESID 82 (G): N 113.580 113.580 107.948 5.632 RESID 82 (G): C 174.870 174.870 174.035 0.835 RESID 82 (G): CA 45.140 45.140 45.008 0.132 RESID 82 (G): H 9.150 9.150 8.809 0.341 RESID 83 (Q): N 122.820 122.820 120.079 2.741 RESID 83 (Q): HA 4.159 4.159 4.333 -0.174 RESID 83 (Q): C 175.180 175.180 174.391 0.789 RESID 83 (Q): CA 56.390 56.390 55.349 1.040 RESID 83 (Q): CB 29.410 29.410 30.627 -1.217 RESID 83 (Q): H 7.960 7.960 7.372 0.588 RESID 84 (H): N 131.340 131.340 123.884 7.456 RESID 84 (H): HA 4.299 4.299 4.793 -0.494 RESID 84 (H): C 175.300 175.300 174.070 1.230 RESID 84 (H): CA 56.640 56.640 54.202 2.438 RESID 84 (H): CB 30.980 30.980 32.063 -1.083 RESID 84 (H): H 9.220 9.220 8.545 0.675 RESID 85 (F): N 130.320 130.320 127.742 2.578 RESID 85 (F): HA 4.722 4.722 4.692 0.030 RESID 85 (F): C 174.890 174.890 175.537 -0.647 RESID 85 (F): CA 54.580 54.580 55.604 -1.024 RESID 85 (F): CB 36.430 36.430 37.286 -0.856 RESID 85 (F): H 9.130 9.130 8.752 0.378 RESID 86 (E): N 126.010 126.010 122.350 3.660 RESID 86 (E): HA 4.199 4.199 4.669 -0.470 RESID 86 (E): C 177.000 177.000 177.798 -0.798 RESID 86 (E): CA 55.910 55.910 56.533 -0.623 RESID 86 (E): CB 30.620 30.620 30.844 -0.224 RESID 86 (E): H 8.900 8.900 7.899 1.001 RESID 87 (G): N 108.540 108.540 107.319 1.221 RESID 87 (G): C 177.370 177.370 175.486 1.884 RESID 87 (G): CA 46.590 46.590 46.227 0.363 RESID 87 (G): H 8.610 8.610 8.915 -0.305 RESID 88 (L): N 119.830 119.830 120.191 -0.361 RESID 88 (L): HA 3.775 3.775 4.046 -0.271 RESID 88 (L): C 177.500 177.500 178.324 -0.824 RESID 88 (L): CA 57.850 57.850 57.690 0.160 RESID 88 (L): CB 40.780 40.780 42.029 -1.249 RESID 88 (L): H 8.370 8.370 8.017 0.353 RESID 89 (N): N 112.390 112.390 115.333 -2.943 RESID 89 (N): HA 4.524 4.524 4.685 -0.161 RESID 89 (N): C 175.440 175.440 175.045 0.395 RESID 89 (N): CA 54.340 54.340 54.624 -0.284 RESID 89 (N): CB 37.030 37.030 38.312 -1.282 RESID 89 (N): H 8.470 8.470 8.389 0.081 RESID 90 (M): N 117.460 117.460 117.105 0.355 RESID 90 (M): HA 4.626 4.626 4.419 0.207 RESID 90 (M): C 176.040 176.040 176.846 -0.806 RESID 90 (M): CA 54.340 54.340 56.068 -1.728 RESID 90 (M): CB 32.550 32.550 33.852 -1.302 RESID 90 (M): H 7.460 7.460 7.330 0.130 RESID 91 (L): N 121.330 121.330 122.061 -0.731 RESID 91 (L): HA 4.277 4.277 4.209 0.068 RESID 91 (L): C 176.870 176.870 176.205 0.665 RESID 91 (L): CA 56.390 56.390 56.439 -0.049 RESID 91 (L): CB 42.480 42.480 42.515 -0.035 RESID 91 (L): H 7.280 7.280 8.011 -0.731 RESID 92 (T): N 113.970 113.970 113.970 0.000 RESID 92 (T): HA 4.582 4.582 4.521 0.061 RESID 92 (T): C 173.180 173.180 172.884 0.296 RESID 92 (T): CA 60.390 60.390 60.778 -0.388 RESID 92 (T): CB 71.160 71.160 70.270 0.890 RESID 92 (T): H 8.110 8.110 7.973 0.137 RESID 93 (A): N 124.650 124.650 124.648 0.002 RESID 93 (A): HA 4.245 4.245 4.753 -0.508 RESID 93 (A): C 177.650 177.650 177.784 -0.134 RESID 93 (A): CA 52.640 52.640 51.112 1.528 RESID 93 (A): CB 19.670 19.670 20.249 -0.579 RESID 93 (A): H 8.430 8.430 8.252 0.178 RESID 94 (L): N 123.150 123.150 121.860 1.290 RESID 94 (L): HA 4.450 4.450 4.730 -0.280 RESID 94 (L): C 177.420 177.420 176.263 1.157 RESID 94 (L): CA 54.940 54.940 54.443 0.497 RESID 94 (L): CB 42.480 42.480 42.224 0.256 RESID 94 (L): H 8.450 8.450 8.435 0.015 RESID 95 (L): N 124.390 124.390 125.966 -1.576 RESID 95 (L): HA 4.409 4.409 4.590 -0.181 RESID 95 (L): C 175.990 175.990 177.306 -1.316 RESID 95 (L): CA 55.060 55.060 54.490 0.570 RESID 95 (L): CB 42.360 42.360 41.318 1.042 RESID 95 (L): H 8.380 8.380 8.579 -0.199 N HA C CA CB H RESID 3 (T): 1.830 0.767 ----- -1.170 1.074 0.549 RESID 4 (P): ----- 0.404 -0.710 -0.317 -0.262 ----- RESID 5 (A): -4.251 0.093 -0.494 1.121 1.887 0.041 RESID 6 (F): -4.392 1.142 -2.241 -2.269 2.707 -0.323 RESID 7 (D): -0.996 0.063 -0.142 -0.353 -0.042 0.237 RESID 8 (L): 0.244 0.627 -0.666 0.030 1.851 0.593 RESID 9 (S): -1.244 -0.278 -1.593 0.169 -0.288 0.072 RESID 10 (Q): -6.410 0.924 -1.170 -0.245 2.037 0.533 RESID 11 (D): 0.747 -0.326 ----- 1.586 -0.024 0.412 RESID 12 (P): ----- -0.469 -0.400 2.468 -0.133 ----- RESID 13 (D): -2.910 0.014 2.103 1.286 2.450 -0.420 RESID 14 (F): 2.413 0.166 1.445 0.259 0.445 0.355 RESID 15 (L): 2.695 -0.075 0.043 -1.336 0.951 0.274 RESID 16 (T): -0.680 -0.148 -0.760 1.075 -1.538 0.201 RESID 17 (I): 4.941 0.181 -0.801 0.727 -2.114 0.568 RESID 18 (A): 4.693 -0.098 1.035 -0.548 -1.238 0.113 RESID 19 (I): 1.760 -0.195 -0.082 0.865 0.029 1.126 RESID 20 (R): 0.637 -0.262 -0.159 0.435 -1.642 0.001 RESID 21 (V): -0.659 -0.408 0.093 -0.519 -1.627 0.289 RESID 22 (S): -1.849 -0.174 -1.272 1.201 -0.718 -0.698 RESID 23 (Y): -0.737 0.015 -0.388 1.409 -0.006 0.231 RESID 24 (A): 1.912 0.430 -0.629 -0.588 1.069 0.028 RESID 25 (R): -6.399 0.042 -1.170 -1.970 -0.801 0.123 RESID 26 (V): 0.612 -0.611 -0.622 -0.553 0.103 -0.311 RESID 27 (S): -2.149 -0.136 -1.091 -1.876 0.155 -0.361 RESID 28 (E): -0.106 0.115 -0.541 0.293 -0.071 -0.448 RESID 29 (F): -1.155 -0.087 -1.188 0.655 -0.272 -0.107 RESID 30 (D): 1.486 0.059 -0.354 0.096 0.807 -0.411 RESID 31 (V): 0.563 -0.359 -1.372 0.466 1.849 -0.172 RESID 32 (Y): -0.147 -0.142 -1.423 0.251 1.970 0.212 RESID 33 (F): 0.486 -0.843 -1.708 -0.117 -1.653 -0.832 RESID 34 (E): -2.916 -0.860 -1.050 1.439 0.564 -0.263 RESID 35 (G): 0.997 ----- -1.712 0.327 ----- 0.479 RESID 36 (S): 5.625 0.056 0.217 -0.660 -0.773 0.399 RESID 37 (D): -0.348 0.098 0.044 0.364 0.550 0.633 RESID 38 (F): -5.962 -0.638 -0.640 0.508 0.665 -0.543 RESID 39 (K): -1.225 -0.460 -2.101 0.874 0.961 0.055 RESID 40 (F): -1.800 -0.204 -1.344 0.397 1.514 -0.092 RESID 41 (Y): -0.597 -0.087 -1.130 -0.599 1.211 -0.689 RESID 42 (A): 3.864 -0.603 -1.760 0.707 1.255 -0.604 RESID 43 (K): 5.159 -0.400 ----- -1.882 3.288 -0.430 RESID 44 (P): ----- 0.000 -1.754 0.561 1.837 ----- RESID 45 (Y): 7.202 0.623 1.399 3.001 1.717 1.927 RESID 46 (F): -4.449 0.142 -0.461 1.165 2.487 0.105 RESID 47 (L): -0.275 0.361 -2.579 -0.460 2.248 0.104 RESID 48 (R): 0.783 0.166 -0.542 -0.664 1.908 0.484 RESID 49 (L): -6.553 0.099 -0.005 -1.003 2.524 -0.292 RESID 50 (T): -1.826 0.161 -0.050 -0.848 0.771 0.120 RESID 51 (L): -1.623 -0.287 ----- 0.297 0.455 1.460 RESID 52 (P): ----- 0.218 -0.789 0.294 0.291 ----- RESID 53 (G): -5.524 ----- -2.012 -1.141 ----- -1.191 RESID 54 (R): -4.332 -0.997 1.945 1.376 -1.110 -0.472 RESID 55 (I): -5.163 0.419 0.330 -0.404 1.079 -0.377 RESID 56 (V): -8.443 0.429 -2.357 -2.547 1.942 0.435 RESID 57 (E): -1.629 -0.520 0.734 -0.211 -1.390 -0.137 RESID 58 (N): 0.033 -0.200 0.421 -1.067 -0.993 -0.900 RESID 59 (G): 3.666 ----- 0.431 0.378 ----- 1.024 RESID 60 (S): -0.889 -0.146 -0.702 1.218 0.863 0.080 RESID 61 (E): 2.404 0.102 0.055 0.510 -0.716 1.105 RESID 62 (Q): 2.263 0.035 1.274 0.358 -1.206 0.213 RESID 63 (G): 1.853 ----- -0.510 -0.159 ----- 0.537 RESID 64 (S): -0.394 -0.004 -0.225 -0.824 0.145 -0.748 RESID 65 (Y): -2.600 -0.279 -0.898 -1.097 -0.174 0.417 RESID 66 (D): 1.326 -0.143 0.275 -0.767 -2.253 -0.402 RESID 67 (A): -0.579 -0.535 0.792 -0.110 -0.085 0.166 RESID 68 (D): -1.494 -0.064 0.585 0.452 0.410 -0.575 RESID 69 (K): -0.676 -0.424 0.351 -0.100 1.062 -0.602 RESID 70 (G): -0.655 ----- 0.469 1.055 ----- 0.201 RESID 71 (I): -3.625 0.120 1.161 -0.901 1.400 -1.197 RESID 72 (F): 2.726 -0.348 -0.497 1.573 -0.329 0.476 RESID 73 (T): -1.919 -0.086 -0.081 -0.142 -0.697 -0.757 RESID 74 (I): -1.261 -0.333 -1.939 -0.521 -0.235 0.616 RESID 75 (R): -0.691 0.409 -0.136 -0.734 -0.129 -0.133 RESID 76 (L): 3.729 -0.042 ----- -0.883 -1.419 1.338 RESID 77 (P): ----- -0.555 0.010 0.329 -1.259 ----- RESID 78 (K): 2.474 -0.250 0.130 2.713 -0.917 -0.018 RESID 79 (E): 2.260 -0.525 0.279 1.889 0.176 -0.050 RESID 80 (T): -0.636 -0.177 ----- -0.984 -0.108 1.267 RESID 81 (P): ----- 0.229 -0.256 -0.171 -0.474 ----- RESID 82 (G): 5.632 ----- 0.835 0.132 ----- 0.341 RESID 83 (Q): 2.741 -0.174 0.789 1.040 -1.217 0.588 RESID 84 (H): 7.456 -0.494 1.230 2.438 -1.083 0.675 RESID 85 (F): 2.578 0.030 -0.647 -1.024 -0.856 0.378 RESID 86 (E): 3.660 -0.470 -0.798 -0.623 -0.224 1.001 RESID 87 (G): 1.221 ----- 1.884 0.363 ----- -0.305 RESID 88 (L): -0.361 -0.271 -0.824 0.160 -1.249 0.353 RESID 89 (N): -2.943 -0.161 0.395 -0.284 -1.282 0.081 RESID 90 (M): 0.355 0.207 -0.806 -1.728 -1.302 0.130 RESID 91 (L): -0.731 0.068 0.665 -0.049 -0.035 -0.731 RESID 92 (T): 0.000 0.061 0.296 -0.388 0.890 0.137 RESID 93 (A): 0.002 -0.508 -0.134 1.528 -0.579 0.178 RESID 94 (L): 1.290 -0.280 1.157 0.497 0.256 0.015 RESID 95 (L): -1.576 -0.181 -1.316 0.570 1.042 -0.199 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 88 Average Difference: 0.114 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 101 Average Difference: 0.098 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 88 Average Difference: 0.321 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 94 Average Difference: -0.072 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 87 Average Difference: -0.221 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 88 Average Difference: -0.092 +/- 0.579 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 121.216 1.954 RESID 2 (L): HA 4.588 4.588 4.830 -0.242 RESID 2 (L): C 176.260 176.260 176.334 -0.074 RESID 2 (L): CA 53.730 53.730 54.848 -1.118 RESID 2 (L): CB 44.290 44.290 43.313 0.977 RESID 2 (L): H 8.690 8.690 7.858 0.832 RESID 3 (T): N 120.960 120.960 116.248 4.712 RESID 3 (T): HA 5.193 5.193 4.698 0.495 RESID 3 (T): CA 59.990 59.990 60.559 -0.569 RESID 3 (T): CB 69.950 69.950 68.975 0.975 RESID 3 (T): H 8.850 8.850 8.303 0.547 RESID 4 (P): HA 4.718 4.718 4.324 0.394 RESID 4 (P): C 175.870 175.870 176.792 -0.922 RESID 4 (P): CA 62.080 62.080 63.129 -1.048 RESID 4 (P): CB 31.950 31.950 32.018 -0.068 RESID 5 (A): N 122.560 122.560 123.986 -1.426 RESID 5 (A): HA 4.348 4.348 4.442 -0.094 RESID 5 (A): C 176.360 176.360 176.799 -0.439 RESID 5 (A): CA 52.280 52.280 50.901 1.379 RESID 5 (A): CB 18.880 18.880 17.781 1.099 RESID 5 (A): H 8.400 8.400 8.366 0.034 RESID 6 (F): N 115.160 115.160 119.007 -3.847 RESID 6 (F): HA 5.537 5.537 4.396 1.141 RESID 6 (F): C 172.590 172.590 174.851 -2.261 RESID 6 (F): CA 55.430 55.430 57.779 -2.349 RESID 6 (F): CB 42.240 42.240 39.709 2.530 RESID 6 (F): H 7.740 7.740 7.674 0.066 RESID 7 (D): N 118.960 118.960 118.872 0.088 RESID 7 (D): HA 4.813 4.813 4.880 -0.067 RESID 7 (D): C 174.530 174.530 173.958 0.572 RESID 7 (D): CA 53.370 53.370 53.600 -0.230 RESID 7 (D): CB 45.380 45.380 45.129 0.251 RESID 7 (D): H 8.910 8.910 8.864 0.046 RESID 8 (L): N 123.470 123.470 122.226 1.244 RESID 8 (L): HA 5.284 5.284 4.636 0.648 RESID 8 (L): C 175.420 175.420 175.834 -0.414 RESID 8 (L): CA 53.850 53.850 53.866 -0.016 RESID 8 (L): CB 45.620 45.620 43.986 1.634 RESID 8 (L): H 8.750 8.750 8.139 0.611 RESID 9 (S): N 115.920 115.920 117.382 -1.462 RESID 9 (S): HA 4.486 4.486 4.755 -0.269 RESID 9 (S): C 171.680 171.680 172.841 -1.161 RESID 9 (S): CA 57.000 57.000 56.517 0.484 RESID 9 (S): CB 65.590 65.590 65.360 0.230 RESID 9 (S): H 8.860 8.860 8.801 0.059 RESID 10 (Q): N 115.230 115.230 124.051 -8.821 RESID 10 (Q): HA 5.375 5.375 4.498 0.877 RESID 10 (Q): C 172.130 172.130 173.431 -1.301 RESID 10 (Q): CA 54.270 54.270 54.682 -0.412 RESID 10 (Q): CB 32.990 32.990 31.584 1.406 RESID 10 (Q): H 8.800 8.800 8.420 0.380 RESID 11 (D): N 124.270 124.270 123.439 0.831 RESID 11 (D): HA 4.768 4.768 5.169 -0.401 RESID 11 (D): CA 52.530 52.530 51.544 0.986 RESID 11 (D): CB 42.200 42.200 43.772 -1.572 RESID 11 (D): H 8.680 8.680 8.574 0.106 RESID 12 (P): HA 4.050 4.050 4.403 -0.353 RESID 12 (P): C 175.290 175.290 175.588 -0.298 RESID 12 (P): CA 66.920 66.920 64.817 2.103 RESID 12 (P): CB 31.950 31.950 32.092 -0.142 RESID 13 (D): N 110.550 110.550 114.651 -4.101 RESID 13 (D): HA 4.632 4.632 4.645 -0.013 RESID 13 (D): C 176.480 176.480 174.403 2.077 RESID 13 (D): CA 54.940 54.940 53.910 1.030 RESID 13 (D): CB 44.410 44.410 42.530 1.880 RESID 13 (D): H 7.990 7.990 8.441 -0.451 RESID 14 (F): N 118.880 118.880 116.678 2.202 RESID 14 (F): HA 5.049 5.049 4.772 0.277 RESID 14 (F): C 174.690 174.690 173.162 1.528 RESID 14 (F): CA 57.600 57.600 57.571 0.029 RESID 14 (F): CB 42.960 42.960 42.779 0.181 RESID 14 (F): H 8.390 8.390 7.965 0.425 RESID 15 (L): N 123.990 123.990 121.199 2.791 RESID 15 (L): HA 4.613 4.613 4.689 -0.076 RESID 15 (L): C 174.780 174.780 174.706 0.074 RESID 15 (L): CA 53.250 53.250 54.520 -1.270 RESID 15 (L): CB 45.020 45.020 44.060 0.959 RESID 15 (L): H 9.200 9.200 9.070 0.130 RESID 16 (T): N 122.960 122.960 123.936 -0.976 RESID 16 (T): HA 4.849 4.849 4.949 -0.100 RESID 16 (T): C 172.810 172.810 173.517 -0.707 RESID 16 (T): CA 62.690 62.690 61.894 0.796 RESID 16 (T): CB 69.340 69.340 70.881 -1.541 RESID 16 (T): H 9.000 9.000 8.898 0.102 RESID 17 (I): N 126.630 126.630 122.964 3.666 RESID 17 (I): HA 4.439 4.439 4.225 0.214 RESID 17 (I): C 172.580 172.580 173.477 -0.897 RESID 17 (I): CA 60.030 60.030 59.460 0.570 RESID 17 (I): CB 39.450 39.450 41.247 -1.797 RESID 17 (I): H 8.680 8.680 8.080 0.600 RESID 18 (A): N 130.190 130.190 125.202 4.988 RESID 18 (A): HA 5.215 5.215 5.485 -0.270 RESID 18 (A): C 176.660 176.660 175.649 1.011 RESID 18 (A): CA 49.980 49.980 50.501 -0.520 RESID 18 (A): CB 20.570 20.570 21.936 -1.366 RESID 18 (A): H 8.490 8.490 8.358 0.132 RESID 19 (I): N 124.920 124.920 122.325 2.595 RESID 19 (I): HA 4.307 4.307 4.542 -0.235 RESID 19 (I): C 174.710 174.710 174.484 0.226 RESID 19 (I): CA 60.990 60.990 59.946 1.044 RESID 19 (I): CB 40.900 40.900 41.640 -0.740 RESID 19 (I): H 9.590 9.590 8.265 1.325 RESID 20 (R): N 128.960 128.960 128.214 0.746 RESID 20 (R): HA 4.642 4.642 4.915 -0.273 RESID 20 (R): C 174.890 174.890 174.503 0.387 RESID 20 (R): CA 56.030 56.030 55.322 0.708 RESID 20 (R): CB 29.530 29.530 31.033 -1.503 RESID 20 (R): H 8.600 8.600 8.641 -0.041 RESID 21 (V): N 120.400 120.400 120.163 0.237 RESID 21 (V): HA 4.010 4.010 4.281 -0.271 RESID 21 (V): C 174.950 174.950 174.536 0.414 RESID 21 (V): CA 59.420 59.420 61.695 -2.275 RESID 21 (V): CB 33.280 33.280 34.500 -1.220 RESID 21 (V): H 8.020 8.020 8.323 -0.303 RESID 22 (S): N 118.050 118.050 120.507 -2.457 RESID 22 (S): HA 4.540 4.540 4.652 -0.112 RESID 22 (S): C 174.110 174.110 175.645 -1.535 RESID 22 (S): CA 59.540 59.540 59.641 -0.101 RESID 22 (S): CB 63.600 63.600 64.092 -0.492 RESID 22 (S): H 7.770 7.770 8.701 -0.931 RESID 23 (Y): N 120.870 120.870 120.389 0.481 RESID 23 (Y): HA 4.493 4.493 4.439 0.054 RESID 23 (Y): C 175.310 175.310 175.710 -0.400 RESID 23 (Y): CA 58.210 58.210 58.237 -0.027 RESID 23 (Y): CB 37.880 37.880 38.150 -0.270 RESID 23 (Y): H 8.300 8.300 8.719 -0.418 RESID 24 (A): N 122.670 122.670 122.660 0.010 RESID 24 (A): HA 4.303 4.303 4.345 -0.042 RESID 24 (A): C 177.160 177.160 177.373 -0.213 RESID 24 (A): CA 52.520 52.520 53.066 -0.546 RESID 24 (A): CB 19.730 19.730 17.348 2.382 RESID 24 (A): H 7.910 7.910 8.313 -0.403 RESID 25 (R): N 119.060 119.060 125.245 -6.185 RESID 25 (R): HA 4.346 4.346 4.515 -0.169 RESID 25 (R): C 175.830 175.830 174.889 0.941 RESID 25 (R): CA 55.550 55.550 55.929 -0.379 RESID 25 (R): CB 30.500 30.500 29.879 0.621 RESID 25 (R): H 8.220 8.220 8.264 -0.044 RESID 26 (V): N 118.660 118.660 119.683 -1.023 RESID 26 (V): HA 3.454 3.454 4.417 -0.963 RESID 26 (V): C 175.700 175.700 175.461 0.239 RESID 26 (V): CA 61.960 61.960 61.450 0.509 RESID 26 (V): CB 32.800 32.800 34.629 -1.829 RESID 26 (V): H 7.650 7.650 7.854 -0.204 RESID 27 (S): N 116.090 116.090 117.824 -1.734 RESID 27 (S): HA 4.183 4.183 4.520 -0.337 RESID 27 (S): C 173.750 173.750 174.243 -0.493 RESID 27 (S): CA 58.570 58.570 59.459 -0.889 RESID 27 (S): CB 63.530 63.530 63.691 -0.162 RESID 27 (S): H 8.180 8.180 8.519 -0.339 RESID 28 (E): N 120.070 120.070 120.224 -0.154 RESID 28 (E): HA 4.203 4.203 4.240 -0.037 RESID 28 (E): C 174.790 174.790 174.602 0.188 RESID 28 (E): CA 55.550 55.550 56.919 -1.369 RESID 28 (E): CB 30.620 30.620 30.667 -0.047 RESID 28 (E): H 7.400 7.400 7.848 -0.448 RESID 29 (F): N 120.340 120.340 122.369 -2.029 RESID 29 (F): HA 4.487 4.487 4.609 -0.122 RESID 29 (F): C 174.580 174.580 176.043 -1.463 RESID 29 (F): CA 55.790 55.790 54.836 0.954 RESID 29 (F): CB 39.690 39.690 39.498 0.192 RESID 29 (F): H 7.820 7.820 7.864 -0.044 RESID 30 (D): N 123.670 123.670 124.282 -0.612 RESID 30 (D): HA 4.817 4.817 4.833 -0.016 RESID 30 (D): C 174.040 174.040 174.598 -0.558 RESID 30 (D): CA 53.850 53.850 53.563 0.287 RESID 30 (D): CB 43.450 43.450 41.914 1.536 RESID 30 (D): H 8.420 8.420 8.756 -0.336 RESID 31 (V): N 123.010 123.010 123.263 -0.253 RESID 31 (V): HA 4.768 4.768 5.028 -0.260 RESID 31 (V): C 173.980 173.980 174.925 -0.945 RESID 31 (V): CA 60.510 60.510 60.843 -0.333 RESID 31 (V): CB 34.730 34.730 32.785 1.945 RESID 31 (V): H 8.270 8.270 8.192 0.078 RESID 32 (Y): N 127.340 127.340 127.430 -0.090 RESID 32 (Y): HA 4.624 4.624 4.706 -0.082 RESID 32 (Y): C 172.990 172.990 174.262 -1.272 RESID 32 (Y): CA 56.520 56.520 56.460 0.060 RESID 32 (Y): CB 41.870 41.870 40.720 1.150 RESID 32 (Y): H 8.920 8.920 8.706 0.214 RESID 33 (F): N 121.160 121.160 121.345 -0.185 RESID 33 (F): HA 5.106 5.106 5.971 -0.865 RESID 33 (F): C 173.100 173.100 174.853 -1.753 RESID 33 (F): CA 55.310 55.310 55.234 0.076 RESID 33 (F): CB 40.420 40.420 41.304 -0.884 RESID 33 (F): H 7.510 7.510 8.304 -0.794 RESID 34 (E): N 120.460 120.460 121.579 -1.119 RESID 34 (E): HA 4.099 4.099 4.758 -0.659 RESID 34 (E): C 175.700 175.700 177.076 -1.376 RESID 34 (E): CA 56.640 56.640 54.774 1.866 RESID 34 (E): CB 31.340 31.340 31.780 -0.440 RESID 34 (E): H 8.190 8.190 8.858 -0.668 RESID 35 (G): N 117.400 117.400 115.664 1.736 RESID 35 (G): C 173.120 173.120 174.684 -1.564 RESID 35 (G): CA 47.680 47.680 46.461 1.219 RESID 35 (G): H 9.240 9.240 9.211 0.029 RESID 36 (S): N 122.510 122.510 109.343 13.167 RESID 36 (S): HA 4.795 4.795 4.037 0.758 RESID 36 (S): C 172.680 172.680 173.162 -0.482 RESID 36 (S): CA 57.360 57.360 59.421 -2.061 RESID 36 (S): CB 64.500 64.500 62.649 1.851 RESID 36 (S): H 8.930 8.930 8.722 0.208 RESID 37 (D): N 123.120 123.120 121.256 1.864 RESID 37 (D): HA 5.192 5.192 5.229 -0.037 RESID 37 (D): C 174.170 174.170 174.346 -0.176 RESID 37 (D): CA 54.340 54.340 53.533 0.807 RESID 37 (D): CB 43.810 43.810 42.938 0.872 RESID 37 (D): H 8.600 8.600 7.813 0.787 RESID 38 (F): N 122.850 122.850 128.457 -5.607 RESID 38 (F): HA 5.053 5.053 5.300 -0.247 RESID 38 (F): C 172.810 172.810 173.184 -0.374 RESID 38 (F): CA 57.000 57.000 56.597 0.403 RESID 38 (F): CB 43.080 43.080 42.011 1.069 RESID 38 (F): H 8.340 8.340 9.639 -1.299 RESID 39 (K): N 126.630 126.630 128.663 -2.033 RESID 39 (K): HA 4.816 4.816 5.181 -0.365 RESID 39 (K): C 172.540 172.540 174.284 -1.744 RESID 39 (K): CA 54.890 54.890 54.380 0.510 RESID 39 (K): CB 36.790 36.790 35.947 0.843 RESID 39 (K): H 8.690 8.690 8.668 0.022 RESID 40 (F): N 123.910 123.910 125.554 -1.644 RESID 40 (F): HA 4.923 4.923 5.149 -0.226 RESID 40 (F): C 171.900 171.900 172.841 -0.941 RESID 40 (F): CA 55.910 55.910 55.342 0.568 RESID 40 (F): CB 43.450 43.450 42.814 0.636 RESID 40 (F): H 8.750 8.750 8.782 -0.032 RESID 41 (Y): N 126.490 126.490 125.482 1.008 RESID 41 (Y): HA 4.958 4.958 5.300 -0.342 RESID 41 (Y): C 173.070 173.070 174.213 -1.143 RESID 41 (Y): CA 55.670 55.670 55.993 -0.323 RESID 41 (Y): CB 41.510 41.510 41.032 0.478 RESID 41 (Y): H 8.450 8.450 8.465 -0.015 RESID 42 (A): N 129.720 129.720 129.432 0.288 RESID 42 (A): HA 4.024 4.024 4.246 -0.222 RESID 42 (A): C 174.350 174.350 176.936 -2.586 RESID 42 (A): CA 51.190 51.190 52.541 -1.351 RESID 42 (A): CB 20.330 20.330 19.547 0.783 RESID 42 (A): H 7.970 7.970 8.204 -0.234 RESID 43 (K): N 124.250 124.250 117.918 6.332 RESID 43 (K): HA 3.634 3.634 4.605 -0.971 RESID 43 (K): CA 56.260 56.260 57.057 -0.797 RESID 43 (K): CB 32.860 32.860 32.184 0.677 RESID 43 (K): H 7.850 7.850 8.205 -0.355 RESID 44 (P): HA 4.487 4.487 4.758 -0.271 RESID 44 (P): C 173.980 173.980 175.404 -1.424 RESID 44 (P): CA 64.380 64.380 63.118 1.262 RESID 44 (P): CB 34.010 34.010 32.548 1.462 RESID 45 (Y): N 126.840 126.840 119.277 7.563 RESID 45 (Y): HA 5.274 5.274 4.339 0.935 RESID 45 (Y): C 175.290 175.290 174.093 1.197 RESID 45 (Y): CA 58.330 58.330 57.460 0.870 RESID 45 (Y): CB 40.300 40.300 39.796 0.504 RESID 45 (Y): H 9.360 9.360 7.817 1.543 RESID 46 (F): N 121.470 121.470 121.861 -0.391 RESID 46 (F): HA 5.422 5.422 5.402 0.020 RESID 46 (F): C 173.180 173.180 174.707 -1.527 RESID 46 (F): CA 56.520 56.520 55.035 1.485 RESID 46 (F): CB 43.930 43.930 40.565 3.365 RESID 46 (F): H 8.870 8.870 8.089 0.781 RESID 47 (L): N 129.700 129.700 126.558 3.142 RESID 47 (L): HA 4.565 4.565 4.649 -0.084 RESID 47 (L): C 171.770 171.770 174.819 -3.049 RESID 47 (L): CA 53.130 53.130 53.987 -0.857 RESID 47 (L): CB 47.560 47.560 44.923 2.637 RESID 47 (L): H 8.850 8.850 9.050 -0.200 RESID 48 (R): N 127.760 127.760 128.097 -0.337 RESID 48 (R): HA 5.283 5.283 5.058 0.225 RESID 48 (R): C 174.090 174.090 174.566 -0.476 RESID 48 (R): CA 54.100 54.100 54.931 -0.831 RESID 48 (R): CB 33.160 33.160 31.216 1.944 RESID 48 (R): H 8.620 8.620 8.604 0.016 RESID 49 (L): N 122.890 122.890 128.233 -5.343 RESID 49 (L): HA 4.855 4.855 4.877 -0.022 RESID 49 (L): C 175.880 175.880 175.282 0.598 RESID 49 (L): CA 52.880 52.880 54.156 -1.276 RESID 49 (L): CB 47.800 47.800 46.593 1.207 RESID 49 (L): H 8.970 8.970 9.331 -0.361 RESID 50 (T): N 118.610 118.610 116.877 1.733 RESID 50 (T): HA 4.862 4.862 5.310 -0.448 RESID 50 (T): C 174.610 174.610 174.352 0.258 RESID 50 (T): CA 61.110 61.110 60.855 0.255 RESID 50 (T): CB 69.220 69.220 69.835 -0.615 RESID 50 (T): H 8.670 8.670 8.316 0.354 RESID 51 (L): N 126.300 126.300 127.000 -0.700 RESID 51 (L): HA 4.302 4.302 4.474 -0.172 RESID 51 (L): CA 52.650 52.650 52.874 -0.224 RESID 51 (L): CB 41.950 41.950 41.669 0.281 RESID 51 (L): H 9.540 9.540 8.557 0.983 RESID 52 (P): HA 4.401 4.401 4.226 0.175 RESID 52 (P): C 174.240 174.240 176.451 -2.211 RESID 52 (P): CA 62.690 62.690 63.350 -0.660 RESID 52 (P): CB 30.620 30.620 31.990 -1.370 RESID 53 (G): N 105.990 105.990 104.945 1.045 RESID 53 (G): C 170.520 170.520 172.931 -2.411 RESID 53 (G): CA 43.450 43.450 43.993 -0.543 RESID 53 (G): H 6.550 6.550 6.409 0.141 RESID 54 (R): N 115.660 115.660 118.431 -2.771 RESID 54 (R): HA 4.347 4.347 4.657 -0.310 RESID 54 (R): C 176.940 176.940 174.788 2.152 RESID 54 (R): CA 55.890 55.890 55.712 0.178 RESID 54 (R): CB 32.310 32.310 34.341 -2.031 RESID 54 (R): H 8.210 8.210 8.598 -0.388 RESID 55 (I): N 118.910 118.910 122.726 -3.816 RESID 55 (I): HA 5.003 5.003 4.609 0.394 RESID 55 (I): C 175.310 175.310 175.465 -0.155 RESID 55 (I): CA 58.500 58.500 58.772 -0.272 RESID 55 (I): CB 40.950 40.950 39.101 1.849 RESID 55 (I): H 8.640 8.640 8.577 0.063 RESID 56 (V): N 118.140 118.140 125.148 -7.008 RESID 56 (V): HA 4.438 4.438 3.996 0.442 RESID 56 (V): C 172.920 172.920 174.927 -2.007 RESID 56 (V): CA 60.510 60.510 63.246 -2.736 RESID 56 (V): CB 34.850 34.850 33.046 1.804 RESID 56 (V): H 8.330 8.330 7.852 0.478 RESID 57 (E): N 123.300 123.300 126.076 -2.776 RESID 57 (E): HA 4.358 4.358 4.777 -0.419 RESID 57 (E): C 176.350 176.350 175.660 0.690 RESID 57 (E): CA 55.890 55.890 56.172 -0.282 RESID 57 (E): CB 29.880 29.880 30.289 -0.409 RESID 57 (E): H 8.380 8.380 8.761 -0.381 RESID 58 (N): N 121.570 121.570 122.664 -1.094 RESID 58 (N): HA 4.764 4.764 4.826 -0.062 RESID 58 (N): C 176.120 176.120 175.461 0.659 RESID 58 (N): CA 52.760 52.760 54.327 -1.567 RESID 58 (N): CB 38.970 38.970 39.595 -0.625 RESID 58 (N): H 8.360 8.360 8.978 -0.618 RESID 59 (G): N 112.050 112.050 108.208 3.842 RESID 59 (G): C 174.840 174.840 174.690 0.150 RESID 59 (G): CA 45.380 45.380 44.939 0.441 RESID 59 (G): H 9.350 9.350 8.529 0.821 RESID 60 (S): N 115.430 115.430 116.527 -1.097 RESID 60 (S): HA 4.536 4.536 4.652 -0.116 RESID 60 (S): C 174.140 174.140 174.808 -0.668 RESID 60 (S): CA 58.810 58.810 58.258 0.552 RESID 60 (S): CB 64.140 64.140 63.431 0.709 RESID 60 (S): H 8.350 8.350 8.407 -0.057 RESID 61 (E): N 122.950 122.950 120.768 2.182 RESID 61 (E): HA 4.525 4.525 4.465 0.060 RESID 61 (E): C 175.550 175.550 175.240 0.310 RESID 61 (E): CA 56.520 56.520 55.766 0.754 RESID 61 (E): CB 29.530 29.530 30.346 -0.816 RESID 61 (E): H 8.910 8.910 7.826 1.084 RESID 62 (Q): N 120.280 120.280 118.321 1.959 RESID 62 (Q): HA 4.601 4.601 4.610 -0.009 RESID 62 (Q): C 175.700 175.700 174.500 1.200 RESID 62 (Q): CA 55.430 55.430 55.148 0.282 RESID 62 (Q): CB 31.340 31.340 32.601 -1.261 RESID 62 (Q): H 8.310 8.310 8.143 0.167 RESID 63 (G): N 111.400 111.400 109.798 1.602 RESID 63 (G): C 172.550 172.550 173.351 -0.801 RESID 63 (G): CA 44.690 44.690 44.674 0.016 RESID 63 (G): H 8.880 8.880 8.402 0.478 RESID 64 (S): N 115.080 115.080 120.111 -5.031 RESID 64 (S): HA 4.629 4.629 4.884 -0.255 RESID 64 (S): C 171.770 171.770 172.913 -1.143 RESID 64 (S): CA 57.120 57.120 57.747 -0.627 RESID 64 (S): CB 65.230 65.230 65.330 -0.100 RESID 64 (S): H 8.280 8.280 8.814 -0.534 RESID 65 (Y): N 124.640 124.640 128.329 -3.689 RESID 65 (Y): HA 5.198 5.198 4.940 0.258 RESID 65 (Y): C 173.640 173.640 174.452 -0.812 RESID 65 (Y): CA 55.670 55.670 56.911 -1.241 RESID 65 (Y): CB 40.900 40.900 39.154 1.746 RESID 65 (Y): H 8.980 8.980 8.923 0.057 RESID 66 (D): N 128.570 128.570 129.501 -0.931 RESID 66 (D): HA 4.532 4.532 4.737 -0.205 RESID 66 (D): C 175.340 175.340 174.925 0.415 RESID 66 (D): CA 51.800 51.800 53.496 -1.696 RESID 66 (D): CB 41.510 41.510 42.753 -1.243 RESID 66 (D): H 8.000 8.000 8.254 -0.254 RESID 67 (A): N 127.520 127.520 127.777 -0.257 RESID 67 (A): HA 3.597 3.597 3.938 -0.341 RESID 67 (A): C 178.770 178.770 177.760 1.010 RESID 67 (A): CA 53.850 53.850 54.081 -0.231 RESID 67 (A): CB 18.640 18.640 18.931 -0.291 RESID 67 (A): H 8.460 8.460 8.442 0.018 RESID 68 (D): N 117.850 117.850 118.137 -0.287 RESID 68 (D): HA 4.340 4.340 4.371 -0.031 RESID 68 (D): C 177.780 177.780 177.554 0.226 RESID 68 (D): CA 56.760 56.760 56.157 0.603 RESID 68 (D): CB 40.900 40.900 40.340 0.560 RESID 68 (D): H 7.980 7.980 8.260 -0.280 RESID 69 (K): N 115.790 115.790 119.326 -3.536 RESID 69 (K): HA 4.119 4.119 4.283 -0.164 RESID 69 (K): C 177.130 177.130 177.089 0.041 RESID 69 (K): CA 56.150 56.150 56.029 0.121 RESID 69 (K): CB 34.010 34.010 33.374 0.636 RESID 69 (K): H 7.390 7.390 8.003 -0.613 RESID 70 (G): N 110.040 110.040 109.075 0.965 RESID 70 (G): C 174.040 174.040 173.651 0.389 RESID 70 (G): CA 46.830 46.830 45.637 1.193 RESID 70 (G): H 8.030 8.030 7.670 0.360 RESID 71 (I): N 115.810 115.810 120.035 -4.225 RESID 71 (I): HA 4.861 4.861 4.795 0.066 RESID 71 (I): C 175.520 175.520 174.206 1.314 RESID 71 (I): CA 59.420 59.420 60.860 -1.440 RESID 71 (I): CB 42.240 42.240 41.513 0.728 RESID 71 (I): H 6.990 6.990 8.292 -1.302 RESID 72 (F): N 132.630 132.630 129.805 2.825 RESID 72 (F): HA 5.377 5.377 5.532 -0.155 RESID 72 (F): C 173.310 173.310 174.117 -0.807 RESID 72 (F): CA 56.150 56.150 54.800 1.350 RESID 72 (F): CB 41.630 41.630 41.438 0.193 RESID 72 (F): H 9.720 9.720 9.327 0.393 RESID 73 (T): N 124.190 124.190 125.830 -1.640 RESID 73 (T): HA 5.047 5.047 5.017 0.030 RESID 73 (T): C 172.660 172.660 172.733 -0.073 RESID 73 (T): CA 61.480 61.480 60.993 0.487 RESID 73 (T): CB 69.950 69.950 69.993 -0.043 RESID 73 (T): H 8.610 8.610 9.061 -0.451 RESID 74 (I): N 125.780 125.780 127.217 -1.437 RESID 74 (I): HA 4.557 4.557 4.944 -0.387 RESID 74 (I): C 171.480 171.480 173.538 -2.058 RESID 74 (I): CA 59.060 59.060 58.803 0.257 RESID 74 (I): CB 41.510 41.510 41.536 -0.026 RESID 74 (I): H 8.850 8.850 8.093 0.757 RESID 75 (R): N 127.330 127.330 127.949 -0.619 RESID 75 (R): HA 4.859 4.859 4.482 0.377 RESID 75 (R): C 174.790 174.790 174.988 -0.198 RESID 75 (R): CA 54.460 54.460 55.115 -0.656 RESID 75 (R): CB 31.460 31.460 31.168 0.292 RESID 75 (R): H 8.320 8.320 8.570 -0.250 RESID 76 (L): N 125.120 125.120 122.259 2.861 RESID 76 (L): HA 4.819 4.819 4.757 0.062 RESID 76 (L): CA 50.530 50.530 51.925 -1.395 RESID 76 (L): CB 43.070 43.070 44.718 -1.648 RESID 76 (L): H 9.300 9.300 7.990 1.310 RESID 77 (P): HA 4.114 4.114 4.648 -0.534 RESID 77 (P): C 176.430 176.430 176.466 -0.036 RESID 77 (P): CA 62.080 62.080 61.714 0.366 RESID 77 (P): CB 31.220 31.220 32.464 -1.244 RESID 78 (K): N 122.800 122.800 120.145 2.655 RESID 78 (K): HA 4.062 4.062 4.382 -0.320 RESID 78 (K): C 176.590 176.590 176.689 -0.099 RESID 78 (K): CA 57.730 57.730 54.825 2.905 RESID 78 (K): CB 32.800 32.800 33.325 -0.525 RESID 78 (K): H 7.790 7.790 7.657 0.133 RESID 79 (E): N 124.540 124.540 122.059 2.481 RESID 79 (E): HA 3.689 3.689 4.209 -0.520 RESID 79 (E): C 176.300 176.300 176.108 0.192 RESID 79 (E): CA 59.420 59.420 58.350 1.070 RESID 79 (E): CB 30.500 30.500 30.172 0.328 RESID 79 (E): H 8.520 8.520 8.756 -0.236 RESID 80 (T): N 115.960 115.960 116.229 -0.269 RESID 80 (T): HA 4.485 4.485 4.715 -0.230 RESID 80 (T): CA 59.120 59.120 59.119 0.001 RESID 80 (T): CB 69.330 69.330 69.917 -0.587 RESID 80 (T): H 9.070 9.070 7.553 1.517 RESID 81 (P): HA 4.070 4.070 4.000 0.070 RESID 81 (P): C 177.860 177.860 177.615 0.245 RESID 81 (P): CA 63.900 63.900 63.854 0.046 RESID 81 (P): CB 31.460 31.460 31.959 -0.499 RESID 82 (G): N 113.580 113.580 112.256 1.324 RESID 82 (G): C 174.870 174.870 174.208 0.662 RESID 82 (G): CA 45.140 45.140 45.243 -0.103 RESID 82 (G): H 9.150 9.150 8.332 0.818 RESID 83 (Q): N 122.820 122.820 120.059 2.761 RESID 83 (Q): HA 4.159 4.159 4.290 -0.131 RESID 83 (Q): C 175.180 175.180 175.057 0.123 RESID 83 (Q): CA 56.390 56.390 55.667 0.723 RESID 83 (Q): CB 29.410 29.410 30.016 -0.606 RESID 83 (Q): H 7.960 7.960 7.541 0.419 RESID 84 (H): N 131.340 131.340 126.144 5.196 RESID 84 (H): HA 4.299 4.299 4.763 -0.464 RESID 84 (H): C 175.300 175.300 174.018 1.282 RESID 84 (H): CA 56.640 56.640 54.785 1.855 RESID 84 (H): CB 30.980 30.980 32.720 -1.740 RESID 84 (H): H 9.220 9.220 8.566 0.654 RESID 85 (F): N 130.320 130.320 126.014 4.306 RESID 85 (F): HA 4.722 4.722 4.532 0.190 RESID 85 (F): C 174.890 174.890 175.293 -0.403 RESID 85 (F): CA 54.580 54.580 55.045 -0.465 RESID 85 (F): CB 36.430 36.430 37.512 -1.082 RESID 85 (F): H 9.130 9.130 8.626 0.504 RESID 86 (E): N 126.010 126.010 123.194 2.816 RESID 86 (E): HA 4.199 4.199 4.343 -0.144 RESID 86 (E): C 177.000 177.000 177.211 -0.211 RESID 86 (E): CA 55.910 55.910 56.272 -0.362 RESID 86 (E): CB 30.620 30.620 30.372 0.248 RESID 86 (E): H 8.900 8.900 7.681 1.219 RESID 87 (G): N 108.540 108.540 107.257 1.283 RESID 87 (G): C 177.370 177.370 175.249 2.121 RESID 87 (G): CA 46.590 46.590 46.229 0.361 RESID 87 (G): H 8.610 8.610 8.753 -0.143 RESID 88 (L): N 119.830 119.830 119.315 0.515 RESID 88 (L): HA 3.775 3.775 4.026 -0.251 RESID 88 (L): C 177.500 177.500 178.056 -0.556 RESID 88 (L): CA 57.850 57.850 57.543 0.307 RESID 88 (L): CB 40.780 40.780 42.150 -1.370 RESID 88 (L): H 8.370 8.370 7.901 0.469 RESID 89 (N): N 112.390 112.390 115.657 -3.267 RESID 89 (N): HA 4.524 4.524 4.632 -0.108 RESID 89 (N): C 175.440 175.440 175.221 0.219 RESID 89 (N): CA 54.340 54.340 54.909 -0.569 RESID 89 (N): CB 37.030 37.030 37.757 -0.727 RESID 89 (N): H 8.470 8.470 8.384 0.086 RESID 90 (M): N 117.460 117.460 117.241 0.219 RESID 90 (M): HA 4.626 4.626 4.541 0.085 RESID 90 (M): C 176.040 176.040 175.308 0.732 RESID 90 (M): CA 54.340 54.340 54.859 -0.519 RESID 90 (M): CB 32.550 32.550 32.890 -0.340 RESID 90 (M): H 7.460 7.460 7.279 0.181 RESID 91 (L): N 121.330 121.330 118.434 2.896 RESID 91 (L): HA 4.277 4.277 4.801 -0.524 RESID 91 (L): C 176.870 176.870 175.923 0.947 RESID 91 (L): CA 56.390 56.390 54.475 1.915 RESID 91 (L): CB 42.480 42.480 43.316 -0.837 RESID 91 (L): H 7.280 7.280 7.524 -0.244 RESID 92 (T): N 113.970 113.970 111.339 2.631 RESID 92 (T): HA 4.582 4.582 4.543 0.039 RESID 92 (T): C 173.180 173.180 172.804 0.376 RESID 92 (T): CA 60.390 60.390 60.418 -0.028 RESID 92 (T): CB 71.160 71.160 71.192 -0.032 RESID 92 (T): H 8.110 8.110 8.118 -0.008 RESID 93 (A): N 124.650 124.650 125.025 -0.375 RESID 93 (A): HA 4.245 4.245 4.748 -0.503 RESID 93 (A): C 177.650 177.650 177.364 0.286 RESID 93 (A): CA 52.640 52.640 51.461 1.179 RESID 93 (A): CB 19.670 19.670 19.630 0.040 RESID 93 (A): H 8.430 8.430 8.334 0.097 RESID 94 (L): N 123.150 123.150 121.877 1.273 RESID 94 (L): HA 4.450 4.450 4.736 -0.286 RESID 94 (L): C 177.420 177.420 176.507 0.913 RESID 94 (L): CA 54.940 54.940 53.976 0.964 RESID 94 (L): CB 42.480 42.480 42.943 -0.463 RESID 94 (L): H 8.450 8.450 8.369 0.081 RESID 95 (L): N 124.390 124.390 124.974 -0.584 RESID 95 (L): HA 4.409 4.409 4.437 -0.028 RESID 95 (L): C 175.990 175.990 177.366 -1.376 RESID 95 (L): CA 55.060 55.060 54.927 0.133 RESID 95 (L): CB 42.360 42.360 41.212 1.147 RESID 95 (L): H 8.380 8.380 8.537 -0.157 N HA C CA CB H RESID 3 (T): 4.712 0.495 ----- -0.569 0.975 0.547 RESID 4 (P): ----- 0.394 -0.922 -1.048 -0.068 ----- RESID 5 (A): -1.426 -0.094 -0.439 1.379 1.099 0.034 RESID 6 (F): -3.847 1.141 -2.261 -2.349 2.530 0.066 RESID 7 (D): 0.088 -0.067 0.572 -0.230 0.251 0.046 RESID 8 (L): 1.244 0.648 -0.414 -0.016 1.634 0.611 RESID 9 (S): -1.462 -0.269 -1.161 0.484 0.230 0.059 RESID 10 (Q): -8.821 0.877 -1.301 -0.412 1.406 0.380 RESID 11 (D): 0.831 -0.401 ----- 0.986 -1.572 0.106 RESID 12 (P): ----- -0.353 -0.298 2.103 -0.142 ----- RESID 13 (D): -4.101 -0.013 2.077 1.030 1.880 -0.451 RESID 14 (F): 2.202 0.277 1.528 0.029 0.181 0.425 RESID 15 (L): 2.791 -0.076 0.074 -1.270 0.959 0.130 RESID 16 (T): -0.976 -0.100 -0.707 0.796 -1.541 0.102 RESID 17 (I): 3.666 0.214 -0.897 0.570 -1.797 0.600 RESID 18 (A): 4.988 -0.270 1.011 -0.520 -1.366 0.132 RESID 19 (I): 2.595 -0.235 0.226 1.044 -0.740 1.325 RESID 20 (R): 0.746 -0.273 0.387 0.708 -1.503 -0.041 RESID 21 (V): 0.237 -0.271 0.414 -2.275 -1.220 -0.303 RESID 22 (S): -2.457 -0.112 -1.535 -0.101 -0.492 -0.931 RESID 23 (Y): 0.481 0.054 -0.400 -0.027 -0.270 -0.418 RESID 24 (A): 0.010 -0.042 -0.213 -0.546 2.382 -0.403 RESID 25 (R): -6.185 -0.169 0.941 -0.379 0.621 -0.044 RESID 26 (V): -1.023 -0.963 0.239 0.509 -1.829 -0.204 RESID 27 (S): -1.734 -0.337 -0.493 -0.889 -0.162 -0.339 RESID 28 (E): -0.154 -0.037 0.188 -1.369 -0.047 -0.448 RESID 29 (F): -2.029 -0.122 -1.463 0.954 0.192 -0.044 RESID 30 (D): -0.612 -0.016 -0.558 0.287 1.536 -0.336 RESID 31 (V): -0.253 -0.260 -0.945 -0.333 1.945 0.078 RESID 32 (Y): -0.090 -0.082 -1.272 0.060 1.150 0.214 RESID 33 (F): -0.185 -0.865 -1.753 0.076 -0.884 -0.794 RESID 34 (E): -1.119 -0.659 -1.376 1.866 -0.440 -0.668 RESID 35 (G): 1.736 ----- -1.564 1.219 ----- 0.029 RESID 36 (S): 13.167 0.758 -0.482 -2.061 1.851 0.208 RESID 37 (D): 1.864 -0.037 -0.176 0.807 0.872 0.787 RESID 38 (F): -5.607 -0.247 -0.374 0.403 1.069 -1.299 RESID 39 (K): -2.033 -0.365 -1.744 0.510 0.843 0.022 RESID 40 (F): -1.644 -0.226 -0.941 0.568 0.636 -0.032 RESID 41 (Y): 1.008 -0.342 -1.143 -0.323 0.478 -0.015 RESID 42 (A): 0.288 -0.222 -2.586 -1.351 0.783 -0.234 RESID 43 (K): 6.332 -0.971 ----- -0.797 0.677 -0.355 RESID 44 (P): ----- -0.271 -1.424 1.262 1.462 ----- RESID 45 (Y): 7.563 0.935 1.197 0.870 0.504 1.543 RESID 46 (F): -0.391 0.020 -1.527 1.485 3.365 0.781 RESID 47 (L): 3.142 -0.084 -3.049 -0.857 2.637 -0.200 RESID 48 (R): -0.337 0.225 -0.476 -0.831 1.944 0.016 RESID 49 (L): -5.343 -0.022 0.598 -1.276 1.207 -0.361 RESID 50 (T): 1.733 -0.448 0.258 0.255 -0.615 0.354 RESID 51 (L): -0.700 -0.172 ----- -0.224 0.281 0.983 RESID 52 (P): ----- 0.175 -2.211 -0.660 -1.370 ----- RESID 53 (G): 1.045 ----- -2.411 -0.543 ----- 0.141 RESID 54 (R): -2.771 -0.310 2.152 0.178 -2.031 -0.388 RESID 55 (I): -3.816 0.394 -0.155 -0.272 1.849 0.063 RESID 56 (V): -7.008 0.442 -2.007 -2.736 1.804 0.478 RESID 57 (E): -2.776 -0.419 0.690 -0.282 -0.409 -0.381 RESID 58 (N): -1.094 -0.062 0.659 -1.567 -0.625 -0.618 RESID 59 (G): 3.842 ----- 0.150 0.441 ----- 0.821 RESID 60 (S): -1.097 -0.116 -0.668 0.552 0.709 -0.057 RESID 61 (E): 2.182 0.060 0.310 0.754 -0.816 1.084 RESID 62 (Q): 1.959 -0.009 1.200 0.282 -1.261 0.167 RESID 63 (G): 1.602 ----- -0.801 0.016 ----- 0.478 RESID 64 (S): -5.031 -0.255 -1.143 -0.627 -0.100 -0.534 RESID 65 (Y): -3.689 0.258 -0.812 -1.241 1.746 0.057 RESID 66 (D): -0.931 -0.205 0.415 -1.696 -1.243 -0.254 RESID 67 (A): -0.257 -0.341 1.010 -0.231 -0.291 0.018 RESID 68 (D): -0.287 -0.031 0.226 0.603 0.560 -0.280 RESID 69 (K): -3.536 -0.164 0.041 0.121 0.636 -0.613 RESID 70 (G): 0.965 ----- 0.389 1.193 ----- 0.360 RESID 71 (I): -4.225 0.066 1.314 -1.440 0.728 -1.302 RESID 72 (F): 2.825 -0.155 -0.807 1.350 0.193 0.393 RESID 73 (T): -1.640 0.030 -0.073 0.487 -0.043 -0.451 RESID 74 (I): -1.437 -0.387 -2.058 0.257 -0.026 0.757 RESID 75 (R): -0.619 0.377 -0.198 -0.656 0.292 -0.250 RESID 76 (L): 2.861 0.062 ----- -1.395 -1.648 1.310 RESID 77 (P): ----- -0.534 -0.036 0.366 -1.244 ----- RESID 78 (K): 2.655 -0.320 -0.099 2.905 -0.525 0.133 RESID 79 (E): 2.481 -0.520 0.192 1.070 0.328 -0.236 RESID 80 (T): -0.269 -0.230 ----- 0.001 -0.587 1.517 RESID 81 (P): ----- 0.070 0.245 0.046 -0.499 ----- RESID 82 (G): 1.324 ----- 0.662 -0.103 ----- 0.818 RESID 83 (Q): 2.761 -0.131 0.123 0.723 -0.606 0.419 RESID 84 (H): 5.196 -0.464 1.282 1.855 -1.740 0.654 RESID 85 (F): 4.306 0.190 -0.403 -0.465 -1.082 0.504 RESID 86 (E): 2.816 -0.144 -0.211 -0.362 0.248 1.219 RESID 87 (G): 1.283 ----- 2.121 0.361 ----- -0.143 RESID 88 (L): 0.515 -0.251 -0.556 0.307 -1.370 0.469 RESID 89 (N): -3.267 -0.108 0.219 -0.569 -0.727 0.086 RESID 90 (M): 0.219 0.085 0.732 -0.519 -0.340 0.181 RESID 91 (L): 2.896 -0.524 0.947 1.915 -0.837 -0.244 RESID 92 (T): 2.631 0.039 0.376 -0.028 -0.032 -0.008 RESID 93 (A): -0.375 -0.503 0.286 1.179 0.040 0.097 RESID 94 (L): 1.273 -0.286 0.913 0.964 -0.463 0.081 RESID 95 (L): -0.584 -0.028 -1.376 0.133 1.147 -0.157 DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 88 Average Difference: -0.157 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 101 Average Difference: 0.099 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 88 Average Difference: 0.269 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 94 Average Difference: -0.019 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 87 Average Difference: -0.164 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 88 Average Difference: -0.101 +/- 0.557 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 125.448 -2.278 RESID 2 (L): HA 4.588 4.588 4.792 -0.204 RESID 2 (L): C 176.260 176.260 176.625 -0.365 RESID 2 (L): CA 53.730 53.730 55.167 -1.437 RESID 2 (L): CB 44.290 44.290 43.833 0.457 RESID 2 (L): H 8.690 8.690 8.258 0.432 RESID 3 (T): N 120.960 120.960 119.567 1.393 RESID 3 (T): HA 5.193 5.193 4.513 0.680 RESID 3 (T): CA 59.990 59.990 61.055 -1.065 RESID 3 (T): CB 69.950 69.950 68.781 1.169 RESID 3 (T): H 8.850 8.850 8.308 0.542 RESID 4 (P): HA 4.718 4.718 4.298 0.420 RESID 4 (P): C 175.870 175.870 176.703 -0.833 RESID 4 (P): CA 62.080 62.080 62.505 -0.425 RESID 4 (P): CB 31.950 31.950 32.237 -0.287 RESID 5 (A): N 122.560 122.560 126.890 -4.330 RESID 5 (A): HA 4.348 4.348 4.275 0.073 RESID 5 (A): C 176.360 176.360 176.863 -0.503 RESID 5 (A): CA 52.280 52.280 51.430 0.850 RESID 5 (A): CB 18.880 18.880 17.241 1.639 RESID 5 (A): H 8.400 8.400 8.275 0.125 RESID 6 (F): N 115.160 115.160 119.491 -4.331 RESID 6 (F): HA 5.537 5.537 4.434 1.103 RESID 6 (F): C 172.590 172.590 174.626 -2.036 RESID 6 (F): CA 55.430 55.430 57.030 -1.600 RESID 6 (F): CB 42.240 42.240 39.727 2.513 RESID 6 (F): H 7.740 7.740 7.981 -0.241 RESID 7 (D): N 118.960 118.960 119.912 -0.952 RESID 7 (D): HA 4.813 4.813 4.747 0.066 RESID 7 (D): C 174.530 174.530 173.969 0.561 RESID 7 (D): CA 53.370 53.370 53.546 -0.176 RESID 7 (D): CB 45.380 45.380 44.843 0.537 RESID 7 (D): H 8.910 8.910 8.375 0.535 RESID 8 (L): N 123.470 123.470 121.484 1.986 RESID 8 (L): HA 5.284 5.284 4.567 0.717 RESID 8 (L): C 175.420 175.420 176.342 -0.922 RESID 8 (L): CA 53.850 53.850 53.954 -0.104 RESID 8 (L): CB 45.620 45.620 43.942 1.678 RESID 8 (L): H 8.750 8.750 8.396 0.354 RESID 9 (S): N 115.920 115.920 118.752 -2.832 RESID 9 (S): HA 4.486 4.486 4.776 -0.289 RESID 9 (S): C 171.680 171.680 172.366 -0.686 RESID 9 (S): CA 57.000 57.000 57.478 -0.478 RESID 9 (S): CB 65.590 65.590 65.385 0.205 RESID 9 (S): H 8.860 8.860 8.677 0.183 RESID 10 (Q): N 115.230 115.230 121.831 -6.601 RESID 10 (Q): HA 5.375 5.375 4.510 0.865 RESID 10 (Q): C 172.130 172.130 173.347 -1.217 RESID 10 (Q): CA 54.270 54.270 54.563 -0.293 RESID 10 (Q): CB 32.990 32.990 31.461 1.529 RESID 10 (Q): H 8.800 8.800 8.415 0.385 RESID 11 (D): N 124.270 124.270 122.726 1.544 RESID 11 (D): HA 4.768 4.768 5.114 -0.346 RESID 11 (D): CA 52.530 52.530 51.362 1.168 RESID 11 (D): CB 42.200 42.200 43.408 -1.208 RESID 11 (D): H 8.680 8.680 8.310 0.370 RESID 12 (P): HA 4.050 4.050 4.367 -0.317 RESID 12 (P): C 175.290 175.290 175.815 -0.525 RESID 12 (P): CA 66.920 66.920 64.906 2.014 RESID 12 (P): CB 31.950 31.950 32.091 -0.141 RESID 13 (D): N 110.550 110.550 114.806 -4.256 RESID 13 (D): HA 4.632 4.632 4.711 -0.079 RESID 13 (D): C 176.480 176.480 174.082 2.398 RESID 13 (D): CA 54.940 54.940 53.318 1.622 RESID 13 (D): CB 44.410 44.410 41.589 2.821 RESID 13 (D): H 7.990 7.990 8.502 -0.512 RESID 14 (F): N 118.880 118.880 116.261 2.619 RESID 14 (F): HA 5.049 5.049 4.977 0.072 RESID 14 (F): C 174.690 174.690 173.369 1.321 RESID 14 (F): CA 57.600 57.600 57.295 0.305 RESID 14 (F): CB 42.960 42.960 42.773 0.188 RESID 14 (F): H 8.390 8.390 8.077 0.313 RESID 15 (L): N 123.990 123.990 121.774 2.216 RESID 15 (L): HA 4.613 4.613 4.768 -0.155 RESID 15 (L): C 174.780 174.780 175.056 -0.276 RESID 15 (L): CA 53.250 53.250 54.231 -0.981 RESID 15 (L): CB 45.020 45.020 43.544 1.476 RESID 15 (L): H 9.200 9.200 9.018 0.182 RESID 16 (T): N 122.960 122.960 123.925 -0.965 RESID 16 (T): HA 4.849 4.849 4.887 -0.038 RESID 16 (T): C 172.810 172.810 173.581 -0.771 RESID 16 (T): CA 62.690 62.690 62.038 0.652 RESID 16 (T): CB 69.340 69.340 70.451 -1.111 RESID 16 (T): H 9.000 9.000 8.694 0.306 RESID 17 (I): N 126.630 126.630 123.317 3.313 RESID 17 (I): HA 4.439 4.439 4.233 0.206 RESID 17 (I): C 172.580 172.580 173.539 -0.959 RESID 17 (I): CA 60.030 60.030 59.327 0.703 RESID 17 (I): CB 39.450 39.450 41.270 -1.820 RESID 17 (I): H 8.680 8.680 8.219 0.461 RESID 18 (A): N 130.190 130.190 125.652 4.538 RESID 18 (A): HA 5.215 5.215 5.483 -0.268 RESID 18 (A): C 176.660 176.660 176.265 0.395 RESID 18 (A): CA 49.980 49.980 49.960 0.020 RESID 18 (A): CB 20.570 20.570 21.519 -0.949 RESID 18 (A): H 8.490 8.490 8.357 0.133 RESID 19 (I): N 124.920 124.920 124.234 0.686 RESID 19 (I): HA 4.307 4.307 4.322 -0.015 RESID 19 (I): C 174.710 174.710 174.676 0.034 RESID 19 (I): CA 60.990 60.990 60.211 0.779 RESID 19 (I): CB 40.900 40.900 41.013 -0.113 RESID 19 (I): H 9.590 9.590 8.929 0.661 RESID 20 (R): N 128.960 128.960 129.418 -0.458 RESID 20 (R): HA 4.642 4.642 4.441 0.201 RESID 20 (R): C 174.890 174.890 174.918 -0.028 RESID 20 (R): CA 56.030 56.030 55.768 0.262 RESID 20 (R): CB 29.530 29.530 30.641 -1.111 RESID 20 (R): H 8.600 8.600 8.694 -0.094 RESID 21 (V): N 120.400 120.400 122.741 -2.341 RESID 21 (V): HA 4.010 4.010 4.284 -0.274 RESID 21 (V): C 174.950 174.950 175.072 -0.122 RESID 21 (V): CA 59.420 59.420 61.108 -1.688 RESID 21 (V): CB 33.280 33.280 34.098 -0.818 RESID 21 (V): H 8.020 8.020 8.371 -0.351 RESID 22 (S): N 118.050 118.050 122.598 -4.548 RESID 22 (S): HA 4.540 4.540 4.753 -0.213 RESID 22 (S): C 174.110 174.110 175.844 -1.734 RESID 22 (S): CA 59.540 59.540 60.162 -0.622 RESID 22 (S): CB 63.600 63.600 63.589 0.011 RESID 22 (S): H 7.770 7.770 8.769 -0.999 RESID 23 (Y): N 120.870 120.870 121.876 -1.006 RESID 23 (Y): HA 4.493 4.493 4.468 0.025 RESID 23 (Y): C 175.310 175.310 175.358 -0.048 RESID 23 (Y): CA 58.210 58.210 58.256 -0.046 RESID 23 (Y): CB 37.880 37.880 38.311 -0.431 RESID 23 (Y): H 8.300 8.300 8.453 -0.153 RESID 24 (A): N 122.670 122.670 121.829 0.841 RESID 24 (A): HA 4.303 4.303 4.084 0.219 RESID 24 (A): C 177.160 177.160 177.639 -0.479 RESID 24 (A): CA 52.520 52.520 52.785 -0.265 RESID 24 (A): CB 19.730 19.730 18.700 1.030 RESID 24 (A): H 7.910 7.910 8.207 -0.297 RESID 25 (R): N 119.060 119.060 123.769 -4.709 RESID 25 (R): HA 4.346 4.346 4.276 0.070 RESID 25 (R): C 175.830 175.830 175.666 0.164 RESID 25 (R): CA 55.550 55.550 56.721 -1.171 RESID 25 (R): CB 30.500 30.500 30.775 -0.275 RESID 25 (R): H 8.220 8.220 8.556 -0.336 RESID 26 (V): N 118.660 118.660 113.407 5.253 RESID 26 (V): HA 3.454 3.454 4.327 -0.873 RESID 26 (V): C 175.700 175.700 175.318 0.382 RESID 26 (V): CA 61.960 61.960 60.302 1.658 RESID 26 (V): CB 32.800 32.800 34.105 -1.305 RESID 26 (V): H 7.650 7.650 7.370 0.280 RESID 27 (S): N 116.090 116.090 120.045 -3.955 RESID 27 (S): HA 4.183 4.183 4.223 -0.040 RESID 27 (S): C 173.750 173.750 175.080 -1.330 RESID 27 (S): CA 58.570 58.570 60.344 -1.774 RESID 27 (S): CB 63.530 63.530 63.407 0.122 RESID 27 (S): H 8.180 8.180 8.633 -0.453 RESID 28 (E): N 120.070 120.070 119.356 0.714 RESID 28 (E): HA 4.203 4.203 3.876 0.327 RESID 28 (E): C 174.790 174.790 175.425 -0.635 RESID 28 (E): CA 55.550 55.550 55.168 0.382 RESID 28 (E): CB 30.620 30.620 30.889 -0.269 RESID 28 (E): H 7.400 7.400 7.757 -0.357 RESID 29 (F): N 120.340 120.340 121.079 -0.739 RESID 29 (F): HA 4.487 4.487 4.456 0.031 RESID 29 (F): C 174.580 174.580 175.700 -1.120 RESID 29 (F): CA 55.790 55.790 54.918 0.872 RESID 29 (F): CB 39.690 39.690 39.508 0.182 RESID 29 (F): H 7.820 7.820 7.461 0.359 RESID 30 (D): N 123.670 123.670 121.535 2.135 RESID 30 (D): HA 4.817 4.817 4.641 0.176 RESID 30 (D): C 174.040 174.040 174.177 -0.137 RESID 30 (D): CA 53.850 53.850 53.623 0.227 RESID 30 (D): CB 43.450 43.450 41.530 1.920 RESID 30 (D): H 8.420 8.420 8.182 0.238 RESID 31 (V): N 123.010 123.010 123.051 -0.041 RESID 31 (V): HA 4.768 4.768 4.511 0.257 RESID 31 (V): C 173.980 173.980 175.080 -1.100 RESID 31 (V): CA 60.510 60.510 61.067 -0.557 RESID 31 (V): CB 34.730 34.730 32.706 2.024 RESID 31 (V): H 8.270 8.270 8.355 -0.085 RESID 32 (Y): N 127.340 127.340 127.797 -0.457 RESID 32 (Y): HA 4.624 4.624 4.887 -0.263 RESID 32 (Y): C 172.990 172.990 174.055 -1.065 RESID 32 (Y): CA 56.520 56.520 55.851 0.669 RESID 32 (Y): CB 41.870 41.870 40.176 1.694 RESID 32 (Y): H 8.920 8.920 8.522 0.398 RESID 33 (F): N 121.160 121.160 120.692 0.468 RESID 33 (F): HA 5.106 5.106 5.978 -0.872 RESID 33 (F): C 173.100 173.100 174.721 -1.621 RESID 33 (F): CA 55.310 55.310 55.427 -0.117 RESID 33 (F): CB 40.420 40.420 42.545 -2.125 RESID 33 (F): H 7.510 7.510 8.569 -1.059 RESID 34 (E): N 120.460 120.460 123.060 -2.600 RESID 34 (E): HA 4.099 4.099 4.682 -0.583 RESID 34 (E): C 175.700 175.700 176.503 -0.803 RESID 34 (E): CA 56.640 56.640 55.133 1.507 RESID 34 (E): CB 31.340 31.340 31.346 -0.006 RESID 34 (E): H 8.190 8.190 8.414 -0.224 RESID 35 (G): N 117.400 117.400 116.284 1.116 RESID 35 (G): C 173.120 173.120 174.484 -1.364 RESID 35 (G): CA 47.680 47.680 47.487 0.193 RESID 35 (G): H 9.240 9.240 9.154 0.086 RESID 36 (S): N 122.510 122.510 116.615 5.895 RESID 36 (S): HA 4.795 4.795 4.780 0.015 RESID 36 (S): C 172.680 172.680 172.506 0.174 RESID 36 (S): CA 57.360 57.360 58.242 -0.882 RESID 36 (S): CB 64.500 64.500 64.945 -0.446 RESID 36 (S): H 8.930 8.930 8.456 0.474 RESID 37 (D): N 123.120 123.120 124.192 -1.072 RESID 37 (D): HA 5.192 5.192 5.087 0.105 RESID 37 (D): C 174.170 174.170 174.124 0.046 RESID 37 (D): CA 54.340 54.340 53.586 0.754 RESID 37 (D): CB 43.810 43.810 42.152 1.658 RESID 37 (D): H 8.600 8.600 8.049 0.551 RESID 38 (F): N 122.850 122.850 126.959 -4.109 RESID 38 (F): HA 5.053 5.053 5.200 -0.147 RESID 38 (F): C 172.810 172.810 173.540 -0.730 RESID 38 (F): CA 57.000 57.000 56.758 0.242 RESID 38 (F): CB 43.080 43.080 41.203 1.877 RESID 38 (F): H 8.340 8.340 8.948 -0.608 RESID 39 (K): N 126.630 126.630 129.016 -2.386 RESID 39 (K): HA 4.816 4.816 4.646 0.170 RESID 39 (K): C 172.540 172.540 174.074 -1.534 RESID 39 (K): CA 54.890 54.890 54.671 0.219 RESID 39 (K): CB 36.790 36.790 34.493 2.297 RESID 39 (K): H 8.690 8.690 8.865 -0.175 RESID 40 (F): N 123.910 123.910 126.009 -2.099 RESID 40 (F): HA 4.923 4.923 5.129 -0.206 RESID 40 (F): C 171.900 171.900 173.080 -1.180 RESID 40 (F): CA 55.910 55.910 55.127 0.783 RESID 40 (F): CB 43.450 43.450 42.694 0.756 RESID 40 (F): H 8.750 8.750 8.593 0.157 RESID 41 (Y): N 126.490 126.490 125.884 0.606 RESID 41 (Y): HA 4.958 4.958 5.128 -0.170 RESID 41 (Y): C 173.070 173.070 174.164 -1.094 RESID 41 (Y): CA 55.670 55.670 55.694 -0.024 RESID 41 (Y): CB 41.510 41.510 40.368 1.142 RESID 41 (Y): H 8.450 8.450 7.974 0.476 RESID 42 (A): N 129.720 129.720 124.850 4.870 RESID 42 (A): HA 4.024 4.024 4.747 -0.723 RESID 42 (A): C 174.350 174.350 176.127 -1.777 RESID 42 (A): CA 51.190 51.190 50.589 0.601 RESID 42 (A): CB 20.330 20.330 19.873 0.457 RESID 42 (A): H 7.970 7.970 8.854 -0.884 RESID 43 (K): N 124.250 124.250 118.527 5.723 RESID 43 (K): HA 3.634 3.634 4.067 -0.433 RESID 43 (K): CA 56.260 56.260 58.172 -1.912 RESID 43 (K): CB 32.860 32.860 29.485 3.375 RESID 43 (K): H 7.850 7.850 8.201 -0.351 RESID 44 (P): HA 4.487 4.487 4.297 0.190 RESID 44 (P): C 173.980 173.980 174.957 -0.977 RESID 44 (P): CA 64.380 64.380 63.559 0.821 RESID 44 (P): CB 34.010 34.010 32.029 1.980 RESID 45 (Y): N 126.840 126.840 119.543 7.297 RESID 45 (Y): HA 5.274 5.274 4.149 1.125 RESID 45 (Y): C 175.290 175.290 173.691 1.599 RESID 45 (Y): CA 58.330 58.330 55.627 2.703 RESID 45 (Y): CB 40.300 40.300 38.689 1.611 RESID 45 (Y): H 9.360 9.360 7.224 2.136 RESID 46 (F): N 121.470 121.470 121.740 -0.270 RESID 46 (F): HA 5.422 5.422 5.674 -0.252 RESID 46 (F): C 173.180 173.180 174.970 -1.790 RESID 46 (F): CA 56.520 56.520 55.656 0.864 RESID 46 (F): CB 43.930 43.930 40.987 2.942 RESID 46 (F): H 8.870 8.870 8.078 0.792 RESID 47 (L): N 129.700 129.700 126.223 3.477 RESID 47 (L): HA 4.565 4.565 4.730 -0.165 RESID 47 (L): C 171.770 171.770 175.258 -3.488 RESID 47 (L): CA 53.130 53.130 54.114 -0.984 RESID 47 (L): CB 47.560 47.560 45.138 2.422 RESID 47 (L): H 8.850 8.850 9.261 -0.411 RESID 48 (R): N 127.760 127.760 125.740 2.020 RESID 48 (R): HA 5.283 5.283 5.140 0.143 RESID 48 (R): C 174.090 174.090 175.317 -1.227 RESID 48 (R): CA 54.100 54.100 55.226 -1.126 RESID 48 (R): CB 33.160 33.160 31.521 1.639 RESID 48 (R): H 8.620 8.620 8.652 -0.032 RESID 49 (L): N 122.890 122.890 128.715 -5.825 RESID 49 (L): HA 4.855 4.855 4.810 0.045 RESID 49 (L): C 175.880 175.880 175.635 0.245 RESID 49 (L): CA 52.880 52.880 53.984 -1.104 RESID 49 (L): CB 47.800 47.800 45.726 2.074 RESID 49 (L): H 8.970 8.970 9.074 -0.104 RESID 50 (T): N 118.610 118.610 119.553 -0.943 RESID 50 (T): HA 4.862 4.862 4.823 0.039 RESID 50 (T): C 174.610 174.610 174.682 -0.072 RESID 50 (T): CA 61.110 61.110 61.606 -0.496 RESID 50 (T): CB 69.220 69.220 69.013 0.207 RESID 50 (T): H 8.670 8.670 8.493 0.177 RESID 51 (L): N 126.300 126.300 127.762 -1.462 RESID 51 (L): HA 4.302 4.302 4.416 -0.114 RESID 51 (L): CA 52.650 52.650 53.437 -0.787 RESID 51 (L): CB 41.950 41.950 41.662 0.288 RESID 51 (L): H 9.540 9.540 8.094 1.446 RESID 52 (P): HA 4.401 4.401 4.244 0.157 RESID 52 (P): C 174.240 174.240 175.767 -1.527 RESID 52 (P): CA 62.690 62.690 64.040 -1.350 RESID 52 (P): CB 30.620 30.620 32.128 -1.508 RESID 53 (G): N 105.990 105.990 105.975 0.015 RESID 53 (G): C 170.520 170.520 172.523 -2.003 RESID 53 (G): CA 43.450 43.450 43.553 -0.103 RESID 53 (G): H 6.550 6.550 6.565 -0.015 RESID 54 (R): N 115.660 115.660 118.614 -2.954 RESID 54 (R): HA 4.347 4.347 5.180 -0.833 RESID 54 (R): C 176.940 176.940 175.295 1.645 RESID 54 (R): CA 55.890 55.890 54.735 1.155 RESID 54 (R): CB 32.310 32.310 33.427 -1.117 RESID 54 (R): H 8.210 8.210 8.218 -0.008 RESID 55 (I): N 118.910 118.910 124.152 -5.242 RESID 55 (I): HA 5.003 5.003 4.630 0.373 RESID 55 (I): C 175.310 175.310 174.932 0.378 RESID 55 (I): CA 58.500 58.500 58.671 -0.171 RESID 55 (I): CB 40.950 40.950 38.944 2.006 RESID 55 (I): H 8.640 8.640 8.947 -0.307 RESID 56 (V): N 118.140 118.140 125.137 -6.997 RESID 56 (V): HA 4.438 4.438 4.041 0.397 RESID 56 (V): C 172.920 172.920 175.460 -2.540 RESID 56 (V): CA 60.510 60.510 62.235 -1.725 RESID 56 (V): CB 34.850 34.850 32.978 1.872 RESID 56 (V): H 8.330 8.330 7.914 0.416 RESID 57 (E): N 123.300 123.300 125.380 -2.080 RESID 57 (E): HA 4.358 4.358 4.712 -0.354 RESID 57 (E): C 176.350 176.350 175.181 1.169 RESID 57 (E): CA 55.890 55.890 56.210 -0.320 RESID 57 (E): CB 29.880 29.880 31.219 -1.339 RESID 57 (E): H 8.380 8.380 8.864 -0.484 RESID 58 (N): N 121.570 121.570 124.756 -3.186 RESID 58 (N): HA 4.764 4.764 4.858 -0.094 RESID 58 (N): C 176.120 176.120 175.389 0.731 RESID 58 (N): CA 52.760 52.760 53.718 -0.958 RESID 58 (N): CB 38.970 38.970 38.994 -0.024 RESID 58 (N): H 8.360 8.360 9.024 -0.664 RESID 59 (G): N 112.050 112.050 108.493 3.557 RESID 59 (G): C 174.840 174.840 174.836 0.004 RESID 59 (G): CA 45.380 45.380 46.037 -0.657 RESID 59 (G): H 9.350 9.350 8.315 1.035 RESID 60 (S): N 115.430 115.430 116.623 -1.193 RESID 60 (S): HA 4.536 4.536 4.711 -0.175 RESID 60 (S): C 174.140 174.140 174.217 -0.077 RESID 60 (S): CA 58.810 58.810 57.751 1.059 RESID 60 (S): CB 64.140 64.140 63.407 0.733 RESID 60 (S): H 8.350 8.350 8.349 0.001 RESID 61 (E): N 122.950 122.950 120.665 2.285 RESID 61 (E): HA 4.525 4.525 4.280 0.245 RESID 61 (E): C 175.550 175.550 176.361 -0.811 RESID 61 (E): CA 56.520 56.520 55.931 0.589 RESID 61 (E): CB 29.530 29.530 30.601 -1.071 RESID 61 (E): H 8.910 8.910 7.486 1.424 RESID 62 (Q): N 120.280 120.280 119.444 0.836 RESID 62 (Q): HA 4.601 4.601 4.623 -0.022 RESID 62 (Q): C 175.700 175.700 174.967 0.733 RESID 62 (Q): CA 55.430 55.430 55.106 0.324 RESID 62 (Q): CB 31.340 31.340 32.321 -0.981 RESID 62 (Q): H 8.310 8.310 8.551 -0.241 RESID 63 (G): N 111.400 111.400 110.390 1.010 RESID 63 (G): C 172.550 172.550 173.244 -0.694 RESID 63 (G): CA 44.690 44.690 44.288 0.402 RESID 63 (G): H 8.880 8.880 8.374 0.506 RESID 64 (S): N 115.080 115.080 118.620 -3.540 RESID 64 (S): HA 4.629 4.629 4.692 -0.063 RESID 64 (S): C 171.770 171.770 173.181 -1.411 RESID 64 (S): CA 57.120 57.120 58.453 -1.333 RESID 64 (S): CB 65.230 65.230 65.014 0.215 RESID 64 (S): H 8.280 8.280 8.642 -0.362 RESID 65 (Y): N 124.640 124.640 128.877 -4.237 RESID 65 (Y): HA 5.198 5.198 5.150 0.048 RESID 65 (Y): C 173.640 173.640 175.016 -1.376 RESID 65 (Y): CA 55.670 55.670 56.826 -1.156 RESID 65 (Y): CB 40.900 40.900 38.699 2.201 RESID 65 (Y): H 8.980 8.980 8.821 0.159 RESID 66 (D): N 128.570 128.570 130.009 -1.439 RESID 66 (D): HA 4.532 4.532 4.652 -0.120 RESID 66 (D): C 175.340 175.340 175.722 -0.382 RESID 66 (D): CA 51.800 51.800 53.285 -1.485 RESID 66 (D): CB 41.510 41.510 41.206 0.304 RESID 66 (D): H 8.000 8.000 8.236 -0.236 RESID 67 (A): N 127.520 127.520 128.446 -0.926 RESID 67 (A): HA 3.597 3.597 3.596 0.001 RESID 67 (A): C 178.770 178.770 178.272 0.498 RESID 67 (A): CA 53.850 53.850 55.044 -1.194 RESID 67 (A): CB 18.640 18.640 18.627 0.013 RESID 67 (A): H 8.460 8.460 7.893 0.567 RESID 68 (D): N 117.850 117.850 118.510 -0.660 RESID 68 (D): HA 4.340 4.340 4.353 -0.013 RESID 68 (D): C 177.780 177.780 177.680 0.100 RESID 68 (D): CA 56.760 56.760 56.535 0.225 RESID 68 (D): CB 40.900 40.900 40.486 0.414 RESID 68 (D): H 7.980 7.980 8.482 -0.502 RESID 69 (K): N 115.790 115.790 118.127 -2.337 RESID 69 (K): HA 4.119 4.119 4.211 -0.092 RESID 69 (K): C 177.130 177.130 177.146 -0.016 RESID 69 (K): CA 56.150 56.150 56.608 -0.458 RESID 69 (K): CB 34.010 34.010 32.789 1.221 RESID 69 (K): H 7.390 7.390 7.928 -0.538 RESID 70 (G): N 110.040 110.040 108.026 2.014 RESID 70 (G): C 174.040 174.040 173.596 0.444 RESID 70 (G): CA 46.830 46.830 45.669 1.161 RESID 70 (G): H 8.030 8.030 8.019 0.011 RESID 71 (I): N 115.810 115.810 117.633 -1.823 RESID 71 (I): HA 4.861 4.861 4.478 0.383 RESID 71 (I): C 175.520 175.520 173.612 1.908 RESID 71 (I): CA 59.420 59.420 60.220 -0.800 RESID 71 (I): CB 42.240 42.240 42.426 -0.186 RESID 71 (I): H 6.990 6.990 7.777 -0.787 RESID 72 (F): N 132.630 132.630 126.792 5.838 RESID 72 (F): HA 5.377 5.377 5.235 0.142 RESID 72 (F): C 173.310 173.310 174.078 -0.768 RESID 72 (F): CA 56.150 56.150 55.075 1.075 RESID 72 (F): CB 41.630 41.630 41.375 0.255 RESID 72 (F): H 9.720 9.720 9.164 0.556 RESID 73 (T): N 124.190 124.190 124.896 -0.706 RESID 73 (T): HA 5.047 5.047 5.136 -0.089 RESID 73 (T): C 172.660 172.660 172.890 -0.230 RESID 73 (T): CA 61.480 61.480 60.367 1.113 RESID 73 (T): CB 69.950 69.950 69.792 0.158 RESID 73 (T): H 8.610 8.610 8.731 -0.121 RESID 74 (I): N 125.780 125.780 126.496 -0.716 RESID 74 (I): HA 4.557 4.557 4.721 -0.164 RESID 74 (I): C 171.480 171.480 173.526 -2.046 RESID 74 (I): CA 59.060 59.060 58.877 0.183 RESID 74 (I): CB 41.510 41.510 41.273 0.237 RESID 74 (I): H 8.850 8.850 8.002 0.848 RESID 75 (R): N 127.330 127.330 127.545 -0.215 RESID 75 (R): HA 4.859 4.859 4.514 0.345 RESID 75 (R): C 174.790 174.790 174.697 0.093 RESID 75 (R): CA 54.460 54.460 54.790 -0.330 RESID 75 (R): CB 31.460 31.460 31.371 0.089 RESID 75 (R): H 8.320 8.320 8.387 -0.067 RESID 76 (L): N 125.120 125.120 121.264 3.856 RESID 76 (L): HA 4.819 4.819 4.744 0.075 RESID 76 (L): CA 50.530 50.530 52.001 -1.471 RESID 76 (L): CB 43.070 43.070 44.880 -1.810 RESID 76 (L): H 9.300 9.300 7.986 1.314 RESID 77 (P): HA 4.114 4.114 4.619 -0.505 RESID 77 (P): C 176.430 176.430 176.308 0.122 RESID 77 (P): CA 62.080 62.080 61.625 0.455 RESID 77 (P): CB 31.220 31.220 32.538 -1.317 RESID 78 (K): N 122.800 122.800 120.124 2.676 RESID 78 (K): HA 4.062 4.062 4.407 -0.345 RESID 78 (K): C 176.590 176.590 176.602 -0.012 RESID 78 (K): CA 57.730 57.730 54.915 2.815 RESID 78 (K): CB 32.800 32.800 33.537 -0.737 RESID 78 (K): H 7.790 7.790 7.924 -0.134 RESID 79 (E): N 124.540 124.540 122.293 2.247 RESID 79 (E): HA 3.689 3.689 4.253 -0.564 RESID 79 (E): C 176.300 176.300 176.259 0.041 RESID 79 (E): CA 59.420 59.420 58.056 1.364 RESID 79 (E): CB 30.500 30.500 30.262 0.238 RESID 79 (E): H 8.520 8.520 8.758 -0.238 RESID 80 (T): N 115.960 115.960 116.175 -0.215 RESID 80 (T): HA 4.485 4.485 4.681 -0.196 RESID 80 (T): CA 59.120 59.120 59.482 -0.362 RESID 80 (T): CB 69.330 69.330 69.946 -0.616 RESID 80 (T): H 9.070 9.070 7.653 1.417 RESID 81 (P): HA 4.070 4.070 3.890 0.180 RESID 81 (P): C 177.860 177.860 178.308 -0.448 RESID 81 (P): CA 63.900 63.900 63.857 0.043 RESID 81 (P): CB 31.460 31.460 31.917 -0.457 RESID 82 (G): N 113.580 113.580 109.613 3.967 RESID 82 (G): C 174.870 174.870 174.262 0.608 RESID 82 (G): CA 45.140 45.140 45.044 0.096 RESID 82 (G): H 9.150 9.150 8.406 0.744 RESID 83 (Q): N 122.820 122.820 119.887 2.933 RESID 83 (Q): HA 4.159 4.159 4.334 -0.175 RESID 83 (Q): C 175.180 175.180 174.960 0.220 RESID 83 (Q): CA 56.390 56.390 55.757 0.633 RESID 83 (Q): CB 29.410 29.410 30.167 -0.757 RESID 83 (Q): H 7.960 7.960 7.534 0.426 RESID 84 (H): N 131.340 131.340 124.714 6.626 RESID 84 (H): HA 4.299 4.299 4.678 -0.379 RESID 84 (H): C 175.300 175.300 174.452 0.848 RESID 84 (H): CA 56.640 56.640 54.670 1.970 RESID 84 (H): CB 30.980 30.980 31.947 -0.967 RESID 84 (H): H 9.220 9.220 8.609 0.611 RESID 85 (F): N 130.320 130.320 126.354 3.966 RESID 85 (F): HA 4.722 4.722 4.445 0.277 RESID 85 (F): C 174.890 174.890 175.461 -0.571 RESID 85 (F): CA 54.580 54.580 55.749 -1.169 RESID 85 (F): CB 36.430 36.430 37.063 -0.633 RESID 85 (F): H 9.130 9.130 9.674 -0.544 RESID 86 (E): N 126.010 126.010 124.045 1.965 RESID 86 (E): HA 4.199 4.199 4.238 -0.039 RESID 86 (E): C 177.000 177.000 177.706 -0.706 RESID 86 (E): CA 55.910 55.910 56.922 -1.012 RESID 86 (E): CB 30.620 30.620 30.620 -0.000 RESID 86 (E): H 8.900 8.900 7.957 0.943 RESID 87 (G): N 108.540 108.540 109.630 -1.090 RESID 87 (G): C 177.370 177.370 175.185 2.185 RESID 87 (G): CA 46.590 46.590 46.197 0.393 RESID 87 (G): H 8.610 8.610 8.810 -0.200 RESID 88 (L): N 119.830 119.830 120.104 -0.274 RESID 88 (L): HA 3.775 3.775 4.048 -0.273 RESID 88 (L): C 177.500 177.500 177.686 -0.186 RESID 88 (L): CA 57.850 57.850 57.491 0.359 RESID 88 (L): CB 40.780 40.780 42.215 -1.435 RESID 88 (L): H 8.370 8.370 7.893 0.477 RESID 89 (N): N 112.390 112.390 114.712 -2.322 RESID 89 (N): HA 4.524 4.524 4.649 -0.125 RESID 89 (N): C 175.440 175.440 175.109 0.331 RESID 89 (N): CA 54.340 54.340 54.338 0.002 RESID 89 (N): CB 37.030 37.030 37.661 -0.631 RESID 89 (N): H 8.470 8.470 8.413 0.057 RESID 90 (M): N 117.460 117.460 116.716 0.744 RESID 90 (M): HA 4.626 4.626 4.576 0.050 RESID 90 (M): C 176.040 176.040 175.885 0.155 RESID 90 (M): CA 54.340 54.340 55.920 -1.581 RESID 90 (M): CB 32.550 32.550 33.981 -1.431 RESID 90 (M): H 7.460 7.460 7.320 0.140 RESID 91 (L): N 121.330 121.330 121.744 -0.414 RESID 91 (L): HA 4.277 4.277 4.239 0.038 RESID 91 (L): C 176.870 176.870 176.467 0.403 RESID 91 (L): CA 56.390 56.390 56.033 0.357 RESID 91 (L): CB 42.480 42.480 42.236 0.244 RESID 91 (L): H 7.280 7.280 7.843 -0.563 RESID 92 (T): N 113.970 113.970 113.266 0.704 RESID 92 (T): HA 4.582 4.582 4.564 0.018 RESID 92 (T): C 173.180 173.180 172.777 0.403 RESID 92 (T): CA 60.390 60.390 60.985 -0.595 RESID 92 (T): CB 71.160 71.160 70.602 0.558 RESID 92 (T): H 8.110 8.110 7.979 0.131 RESID 93 (A): N 124.650 124.650 124.856 -0.206 RESID 93 (A): HA 4.245 4.245 4.780 -0.535 RESID 93 (A): C 177.650 177.650 177.620 0.030 RESID 93 (A): CA 52.640 52.640 51.321 1.319 RESID 93 (A): CB 19.670 19.670 20.205 -0.535 RESID 93 (A): H 8.430 8.430 8.289 0.141 RESID 94 (L): N 123.150 123.150 120.632 2.518 RESID 94 (L): HA 4.450 4.450 4.787 -0.337 RESID 94 (L): C 177.420 177.420 176.639 0.781 RESID 94 (L): CA 54.940 54.940 54.512 0.428 RESID 94 (L): CB 42.480 42.480 42.956 -0.476 RESID 94 (L): H 8.450 8.450 8.203 0.247 RESID 95 (L): N 124.390 124.390 124.071 0.319 RESID 95 (L): HA 4.409 4.409 4.678 -0.269 RESID 95 (L): C 175.990 175.990 177.375 -1.385 RESID 95 (L): CA 55.060 55.060 54.909 0.151 RESID 95 (L): CB 42.360 42.360 42.019 0.341 RESID 95 (L): H 8.380 8.380 8.460 -0.080 N HA C CA CB H RESID 3 (T): 1.393 0.680 ----- -1.065 1.169 0.542 RESID 4 (P): ----- 0.420 -0.833 -0.425 -0.287 ----- RESID 5 (A): -4.330 0.073 -0.503 0.850 1.639 0.125 RESID 6 (F): -4.331 1.103 -2.036 -1.600 2.513 -0.241 RESID 7 (D): -0.952 0.066 0.561 -0.176 0.537 0.535 RESID 8 (L): 1.986 0.717 -0.922 -0.104 1.678 0.354 RESID 9 (S): -2.832 -0.289 -0.686 -0.478 0.205 0.183 RESID 10 (Q): -6.601 0.865 -1.217 -0.293 1.529 0.385 RESID 11 (D): 1.544 -0.346 ----- 1.168 -1.208 0.370 RESID 12 (P): ----- -0.317 -0.525 2.014 -0.141 ----- RESID 13 (D): -4.256 -0.079 2.398 1.622 2.821 -0.512 RESID 14 (F): 2.619 0.072 1.321 0.305 0.188 0.313 RESID 15 (L): 2.216 -0.155 -0.276 -0.981 1.476 0.182 RESID 16 (T): -0.965 -0.038 -0.771 0.652 -1.111 0.306 RESID 17 (I): 3.313 0.206 -0.959 0.703 -1.820 0.461 RESID 18 (A): 4.538 -0.268 0.395 0.020 -0.949 0.133 RESID 19 (I): 0.686 -0.015 0.034 0.779 -0.113 0.661 RESID 20 (R): -0.458 0.201 -0.028 0.262 -1.111 -0.094 RESID 21 (V): -2.341 -0.274 -0.122 -1.688 -0.818 -0.351 RESID 22 (S): -4.548 -0.213 -1.734 -0.622 0.011 -0.999 RESID 23 (Y): -1.006 0.025 -0.048 -0.046 -0.431 -0.153 RESID 24 (A): 0.841 0.219 -0.479 -0.265 1.030 -0.297 RESID 25 (R): -4.709 0.070 0.164 -1.171 -0.275 -0.336 RESID 26 (V): 5.253 -0.873 0.382 1.658 -1.305 0.280 RESID 27 (S): -3.955 -0.040 -1.330 -1.774 0.122 -0.453 RESID 28 (E): 0.714 0.327 -0.635 0.382 -0.269 -0.357 RESID 29 (F): -0.739 0.031 -1.120 0.872 0.182 0.359 RESID 30 (D): 2.135 0.176 -0.137 0.227 1.920 0.238 RESID 31 (V): -0.041 0.257 -1.100 -0.557 2.024 -0.085 RESID 32 (Y): -0.457 -0.263 -1.065 0.669 1.694 0.398 RESID 33 (F): 0.468 -0.872 -1.621 -0.117 -2.125 -1.059 RESID 34 (E): -2.600 -0.583 -0.803 1.507 -0.006 -0.224 RESID 35 (G): 1.116 ----- -1.364 0.193 ----- 0.086 RESID 36 (S): 5.895 0.015 0.174 -0.882 -0.446 0.474 RESID 37 (D): -1.072 0.105 0.046 0.754 1.658 0.551 RESID 38 (F): -4.109 -0.147 -0.730 0.242 1.877 -0.608 RESID 39 (K): -2.386 0.170 -1.534 0.219 2.297 -0.175 RESID 40 (F): -2.099 -0.206 -1.180 0.783 0.756 0.157 RESID 41 (Y): 0.606 -0.170 -1.094 -0.024 1.142 0.476 RESID 42 (A): 4.870 -0.723 -1.777 0.601 0.457 -0.884 RESID 43 (K): 5.723 -0.433 ----- -1.912 3.375 -0.351 RESID 44 (P): ----- 0.190 -0.977 0.821 1.980 ----- RESID 45 (Y): 7.297 1.125 1.599 2.703 1.611 2.136 RESID 46 (F): -0.270 -0.252 -1.790 0.864 2.942 0.792 RESID 47 (L): 3.477 -0.165 -3.488 -0.984 2.422 -0.411 RESID 48 (R): 2.020 0.143 -1.227 -1.126 1.639 -0.032 RESID 49 (L): -5.825 0.045 0.245 -1.104 2.074 -0.104 RESID 50 (T): -0.943 0.039 -0.072 -0.496 0.207 0.177 RESID 51 (L): -1.462 -0.114 ----- -0.787 0.288 1.446 RESID 52 (P): ----- 0.157 -1.527 -1.350 -1.508 ----- RESID 53 (G): 0.015 ----- -2.003 -0.103 ----- -0.015 RESID 54 (R): -2.954 -0.833 1.645 1.155 -1.117 -0.008 RESID 55 (I): -5.242 0.373 0.378 -0.171 2.006 -0.307 RESID 56 (V): -6.997 0.397 -2.540 -1.725 1.872 0.416 RESID 57 (E): -2.080 -0.354 1.169 -0.320 -1.339 -0.484 RESID 58 (N): -3.186 -0.094 0.731 -0.958 -0.024 -0.664 RESID 59 (G): 3.557 ----- 0.004 -0.657 ----- 1.035 RESID 60 (S): -1.193 -0.175 -0.077 1.059 0.733 0.001 RESID 61 (E): 2.285 0.245 -0.811 0.589 -1.071 1.424 RESID 62 (Q): 0.836 -0.022 0.733 0.324 -0.981 -0.241 RESID 63 (G): 1.010 ----- -0.694 0.402 ----- 0.506 RESID 64 (S): -3.540 -0.063 -1.411 -1.333 0.215 -0.362 RESID 65 (Y): -4.237 0.048 -1.376 -1.156 2.201 0.159 RESID 66 (D): -1.439 -0.120 -0.382 -1.485 0.304 -0.236 RESID 67 (A): -0.926 0.001 0.498 -1.194 0.013 0.567 RESID 68 (D): -0.660 -0.013 0.100 0.225 0.414 -0.502 RESID 69 (K): -2.337 -0.092 -0.016 -0.458 1.221 -0.538 RESID 70 (G): 2.014 ----- 0.444 1.161 ----- 0.011 RESID 71 (I): -1.823 0.383 1.908 -0.800 -0.186 -0.787 RESID 72 (F): 5.838 0.142 -0.768 1.075 0.255 0.556 RESID 73 (T): -0.706 -0.089 -0.230 1.113 0.158 -0.121 RESID 74 (I): -0.716 -0.164 -2.046 0.183 0.237 0.848 RESID 75 (R): -0.215 0.345 0.093 -0.330 0.089 -0.067 RESID 76 (L): 3.856 0.075 ----- -1.471 -1.810 1.314 RESID 77 (P): ----- -0.505 0.122 0.455 -1.317 ----- RESID 78 (K): 2.676 -0.345 -0.012 2.815 -0.737 -0.134 RESID 79 (E): 2.247 -0.564 0.041 1.364 0.238 -0.238 RESID 80 (T): -0.215 -0.196 ----- -0.362 -0.616 1.417 RESID 81 (P): ----- 0.180 -0.448 0.043 -0.457 ----- RESID 82 (G): 3.967 ----- 0.608 0.096 ----- 0.744 RESID 83 (Q): 2.933 -0.175 0.220 0.633 -0.757 0.426 RESID 84 (H): 6.626 -0.379 0.848 1.970 -0.967 0.611 RESID 85 (F): 3.966 0.277 -0.571 -1.169 -0.633 -0.544 RESID 86 (E): 1.965 -0.039 -0.706 -1.012 -0.000 0.943 RESID 87 (G): -1.090 ----- 2.185 0.393 ----- -0.200 RESID 88 (L): -0.274 -0.273 -0.186 0.359 -1.435 0.477 RESID 89 (N): -2.322 -0.125 0.331 0.002 -0.631 0.057 RESID 90 (M): 0.744 0.050 0.155 -1.581 -1.431 0.140 RESID 91 (L): -0.414 0.038 0.403 0.357 0.244 -0.563 RESID 92 (T): 0.704 0.018 0.403 -0.595 0.558 0.131 RESID 93 (A): -0.206 -0.535 0.030 1.319 -0.535 0.141 RESID 94 (L): 2.518 -0.337 0.781 0.428 -0.476 0.247 RESID 95 (L): 0.319 -0.269 -1.385 0.151 0.341 -0.080 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 88 Average Difference: 0.018 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 101 Average Difference: 0.036 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 88 Average Difference: 0.348 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 94 Average Difference: -0.002 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 87 Average Difference: -0.305 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 88 Average Difference: -0.124 +/- 0.566 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 126.604 -3.434 RESID 2 (L): HA 4.588 4.588 4.729 -0.141 RESID 2 (L): C 176.260 176.260 176.307 -0.047 RESID 2 (L): CA 53.730 53.730 54.781 -1.051 RESID 2 (L): CB 44.290 44.290 42.842 1.448 RESID 2 (L): H 8.690 8.690 8.301 0.389 RESID 3 (T): N 120.960 120.960 119.563 1.397 RESID 3 (T): HA 5.193 5.193 4.581 0.612 RESID 3 (T): CA 59.990 59.990 59.800 0.190 RESID 3 (T): CB 69.950 69.950 69.925 0.025 RESID 3 (T): H 8.850 8.850 8.434 0.416 RESID 4 (P): HA 4.718 4.718 4.497 0.221 RESID 4 (P): C 175.870 175.870 176.341 -0.471 RESID 4 (P): CA 62.080 62.080 62.627 -0.547 RESID 4 (P): CB 31.950 31.950 32.255 -0.305 RESID 5 (A): N 122.560 122.560 124.292 -1.732 RESID 5 (A): HA 4.348 4.348 4.346 0.002 RESID 5 (A): C 176.360 176.360 176.822 -0.462 RESID 5 (A): CA 52.280 52.280 51.239 1.041 RESID 5 (A): CB 18.880 18.880 17.238 1.642 RESID 5 (A): H 8.400 8.400 8.372 0.028 RESID 6 (F): N 115.160 115.160 119.380 -4.220 RESID 6 (F): HA 5.537 5.537 4.879 0.658 RESID 6 (F): C 172.590 172.590 174.792 -2.202 RESID 6 (F): CA 55.430 55.430 57.291 -1.861 RESID 6 (F): CB 42.240 42.240 40.582 1.658 RESID 6 (F): H 7.740 7.740 7.865 -0.125 RESID 7 (D): N 118.960 118.960 118.886 0.074 RESID 7 (D): HA 4.813 4.813 4.708 0.105 RESID 7 (D): C 174.530 174.530 173.565 0.965 RESID 7 (D): CA 53.370 53.370 53.516 -0.146 RESID 7 (D): CB 45.380 45.380 44.693 0.687 RESID 7 (D): H 8.910 8.910 8.934 -0.024 RESID 8 (L): N 123.470 123.470 119.638 3.832 RESID 8 (L): HA 5.284 5.284 4.670 0.614 RESID 8 (L): C 175.420 175.420 175.788 -0.368 RESID 8 (L): CA 53.850 53.850 53.739 0.111 RESID 8 (L): CB 45.620 45.620 44.383 1.236 RESID 8 (L): H 8.750 8.750 8.303 0.447 RESID 9 (S): N 115.920 115.920 117.458 -1.538 RESID 9 (S): HA 4.486 4.486 4.754 -0.268 RESID 9 (S): C 171.680 171.680 172.705 -1.025 RESID 9 (S): CA 57.000 57.000 56.665 0.335 RESID 9 (S): CB 65.590 65.590 65.466 0.124 RESID 9 (S): H 8.860 8.860 8.980 -0.120 RESID 10 (Q): N 115.230 115.230 123.745 -8.515 RESID 10 (Q): HA 5.375 5.375 4.502 0.873 RESID 10 (Q): C 172.130 172.130 173.328 -1.198 RESID 10 (Q): CA 54.270 54.270 54.816 -0.546 RESID 10 (Q): CB 32.990 32.990 31.990 1.000 RESID 10 (Q): H 8.800 8.800 8.322 0.478 RESID 11 (D): N 124.270 124.270 122.827 1.443 RESID 11 (D): HA 4.768 4.768 5.174 -0.406 RESID 11 (D): CA 52.530 52.530 51.236 1.294 RESID 11 (D): CB 42.200 42.200 43.188 -0.988 RESID 11 (D): H 8.680 8.680 8.346 0.334 RESID 12 (P): HA 4.050 4.050 4.429 -0.380 RESID 12 (P): C 175.290 175.290 175.770 -0.480 RESID 12 (P): CA 66.920 66.920 64.646 2.274 RESID 12 (P): CB 31.950 31.950 32.065 -0.115 RESID 13 (D): N 110.550 110.550 114.779 -4.229 RESID 13 (D): HA 4.632 4.632 4.658 -0.026 RESID 13 (D): C 176.480 176.480 173.927 2.553 RESID 13 (D): CA 54.940 54.940 53.469 1.471 RESID 13 (D): CB 44.410 44.410 41.832 2.578 RESID 13 (D): H 7.990 7.990 8.413 -0.423 RESID 14 (F): N 118.880 118.880 116.214 2.666 RESID 14 (F): HA 5.049 5.049 5.101 -0.052 RESID 14 (F): C 174.690 174.690 173.387 1.303 RESID 14 (F): CA 57.600 57.600 57.160 0.440 RESID 14 (F): CB 42.960 42.960 43.238 -0.278 RESID 14 (F): H 8.390 8.390 8.076 0.314 RESID 15 (L): N 123.990 123.990 121.609 2.381 RESID 15 (L): HA 4.613 4.613 4.637 -0.024 RESID 15 (L): C 174.780 174.780 174.683 0.097 RESID 15 (L): CA 53.250 53.250 54.396 -1.146 RESID 15 (L): CB 45.020 45.020 44.001 1.019 RESID 15 (L): H 9.200 9.200 8.985 0.215 RESID 16 (T): N 122.960 122.960 124.406 -1.446 RESID 16 (T): HA 4.849 4.849 4.890 -0.041 RESID 16 (T): C 172.810 172.810 173.709 -0.899 RESID 16 (T): CA 62.690 62.690 62.354 0.336 RESID 16 (T): CB 69.340 69.340 70.252 -0.912 RESID 16 (T): H 9.000 9.000 8.816 0.184 RESID 17 (I): N 126.630 126.630 125.877 0.753 RESID 17 (I): HA 4.439 4.439 4.128 0.311 RESID 17 (I): C 172.580 172.580 173.673 -1.093 RESID 17 (I): CA 60.030 60.030 59.701 0.329 RESID 17 (I): CB 39.450 39.450 39.933 -0.483 RESID 17 (I): H 8.680 8.680 8.324 0.356 RESID 18 (A): N 130.190 130.190 126.056 4.134 RESID 18 (A): HA 5.215 5.215 5.382 -0.167 RESID 18 (A): C 176.660 176.660 175.706 0.954 RESID 18 (A): CA 49.980 49.980 50.609 -0.629 RESID 18 (A): CB 20.570 20.570 21.484 -0.914 RESID 18 (A): H 8.490 8.490 8.484 0.006 RESID 19 (I): N 124.920 124.920 123.224 1.696 RESID 19 (I): HA 4.307 4.307 4.564 -0.257 RESID 19 (I): C 174.710 174.710 174.744 -0.034 RESID 19 (I): CA 60.990 60.990 60.047 0.943 RESID 19 (I): CB 40.900 40.900 41.776 -0.876 RESID 19 (I): H 9.590 9.590 8.818 0.772 RESID 20 (R): N 128.960 128.960 129.252 -0.292 RESID 20 (R): HA 4.642 4.642 4.767 -0.125 RESID 20 (R): C 174.890 174.890 174.501 0.389 RESID 20 (R): CA 56.030 56.030 55.591 0.439 RESID 20 (R): CB 29.530 29.530 30.963 -1.433 RESID 20 (R): H 8.600 8.600 8.738 -0.138 RESID 21 (V): N 120.400 120.400 122.511 -2.111 RESID 21 (V): HA 4.010 4.010 4.478 -0.468 RESID 21 (V): C 174.950 174.950 174.639 0.311 RESID 21 (V): CA 59.420 59.420 61.035 -1.615 RESID 21 (V): CB 33.280 33.280 34.617 -1.337 RESID 21 (V): H 8.020 8.020 8.496 -0.476 RESID 22 (S): N 118.050 118.050 120.423 -2.373 RESID 22 (S): HA 4.540 4.540 4.851 -0.311 RESID 22 (S): C 174.110 174.110 174.972 -0.862 RESID 22 (S): CA 59.540 59.540 58.690 0.850 RESID 22 (S): CB 63.600 63.600 64.195 -0.596 RESID 22 (S): H 7.770 7.770 8.925 -1.155 RESID 23 (Y): N 120.870 120.870 121.082 -0.212 RESID 23 (Y): HA 4.493 4.493 4.401 0.092 RESID 23 (Y): C 175.310 175.310 175.298 0.012 RESID 23 (Y): CA 58.210 58.210 58.347 -0.137 RESID 23 (Y): CB 37.880 37.880 38.263 -0.383 RESID 23 (Y): H 8.300 8.300 8.297 0.003 RESID 24 (A): N 122.670 122.670 120.337 2.333 RESID 24 (A): HA 4.303 4.303 3.981 0.322 RESID 24 (A): C 177.160 177.160 177.791 -0.631 RESID 24 (A): CA 52.520 52.520 52.894 -0.374 RESID 24 (A): CB 19.730 19.730 18.617 1.113 RESID 24 (A): H 7.910 7.910 8.052 -0.142 RESID 25 (R): N 119.060 119.060 123.044 -3.984 RESID 25 (R): HA 4.346 4.346 4.356 -0.011 RESID 25 (R): C 175.830 175.830 175.600 0.230 RESID 25 (R): CA 55.550 55.550 56.254 -0.704 RESID 25 (R): CB 30.500 30.500 30.370 0.130 RESID 25 (R): H 8.220 8.220 8.577 -0.357 RESID 26 (V): N 118.660 118.660 113.791 4.869 RESID 26 (V): HA 3.454 3.454 4.393 -0.939 RESID 26 (V): C 175.700 175.700 175.263 0.437 RESID 26 (V): CA 61.960 61.960 60.715 1.244 RESID 26 (V): CB 32.800 32.800 33.966 -1.166 RESID 26 (V): H 7.650 7.650 7.437 0.213 RESID 27 (S): N 116.090 116.090 119.851 -3.761 RESID 27 (S): HA 4.183 4.183 4.288 -0.105 RESID 27 (S): C 173.750 173.750 175.066 -1.316 RESID 27 (S): CA 58.570 58.570 60.294 -1.724 RESID 27 (S): CB 63.530 63.530 63.430 0.100 RESID 27 (S): H 8.180 8.180 8.683 -0.503 RESID 28 (E): N 120.070 120.070 119.559 0.511 RESID 28 (E): HA 4.203 4.203 4.208 -0.005 RESID 28 (E): C 174.790 174.790 175.521 -0.731 RESID 28 (E): CA 55.550 55.550 55.525 0.025 RESID 28 (E): CB 30.620 30.620 31.197 -0.577 RESID 28 (E): H 7.400 7.400 7.843 -0.443 RESID 29 (F): N 120.340 120.340 121.161 -0.821 RESID 29 (F): HA 4.487 4.487 4.779 -0.292 RESID 29 (F): C 174.580 174.580 175.773 -1.193 RESID 29 (F): CA 55.790 55.790 55.306 0.484 RESID 29 (F): CB 39.690 39.690 40.078 -0.388 RESID 29 (F): H 7.820 7.820 8.066 -0.246 RESID 30 (D): N 123.670 123.670 122.113 1.557 RESID 30 (D): HA 4.817 4.817 5.149 -0.332 RESID 30 (D): C 174.040 174.040 174.510 -0.470 RESID 30 (D): CA 53.850 53.850 54.255 -0.405 RESID 30 (D): CB 43.450 43.450 43.978 -0.528 RESID 30 (D): H 8.420 8.420 8.871 -0.451 RESID 31 (V): N 123.010 123.010 122.000 1.010 RESID 31 (V): HA 4.768 4.768 4.908 -0.140 RESID 31 (V): C 173.980 173.980 175.015 -1.035 RESID 31 (V): CA 60.510 60.510 61.890 -1.380 RESID 31 (V): CB 34.730 34.730 34.620 0.110 RESID 31 (V): H 8.270 8.270 8.537 -0.267 RESID 32 (Y): N 127.340 127.340 127.194 0.146 RESID 32 (Y): HA 4.624 4.624 4.875 -0.251 RESID 32 (Y): C 172.990 172.990 174.080 -1.090 RESID 32 (Y): CA 56.520 56.520 57.082 -0.562 RESID 32 (Y): CB 41.870 41.870 40.666 1.204 RESID 32 (Y): H 8.920 8.920 9.448 -0.528 RESID 33 (F): N 121.160 121.160 122.200 -1.040 RESID 33 (F): HA 5.106 5.106 5.308 -0.202 RESID 33 (F): C 173.100 173.100 174.670 -1.570 RESID 33 (F): CA 55.310 55.310 55.643 -0.333 RESID 33 (F): CB 40.420 40.420 41.288 -0.868 RESID 33 (F): H 7.510 7.510 8.658 -1.148 RESID 34 (E): N 120.460 120.460 123.314 -2.854 RESID 34 (E): HA 4.099 4.099 4.790 -0.691 RESID 34 (E): C 175.700 175.700 176.255 -0.555 RESID 34 (E): CA 56.640 56.640 55.028 1.612 RESID 34 (E): CB 31.340 31.340 30.609 0.731 RESID 34 (E): H 8.190 8.190 8.949 -0.759 RESID 35 (G): N 117.400 117.400 115.830 1.570 RESID 35 (G): C 173.120 173.120 174.864 -1.744 RESID 35 (G): CA 47.680 47.680 46.178 1.502 RESID 35 (G): H 9.240 9.240 8.362 0.878 RESID 36 (S): N 122.510 122.510 118.309 4.201 RESID 36 (S): HA 4.795 4.795 4.280 0.515 RESID 36 (S): C 172.680 172.680 174.560 -1.880 RESID 36 (S): CA 57.360 57.360 60.474 -3.114 RESID 36 (S): CB 64.500 64.500 63.302 1.198 RESID 36 (S): H 8.930 8.930 8.557 0.373 RESID 37 (D): N 123.120 123.120 123.867 -0.747 RESID 37 (D): HA 5.192 5.192 4.868 0.324 RESID 37 (D): C 174.170 174.170 174.173 -0.003 RESID 37 (D): CA 54.340 54.340 55.256 -0.916 RESID 37 (D): CB 43.810 43.810 41.624 2.186 RESID 37 (D): H 8.600 8.600 7.778 0.822 RESID 38 (F): N 122.850 122.850 127.297 -4.447 RESID 38 (F): HA 5.053 5.053 5.245 -0.192 RESID 38 (F): C 172.810 172.810 173.081 -0.271 RESID 38 (F): CA 57.000 57.000 56.574 0.426 RESID 38 (F): CB 43.080 43.080 42.248 0.832 RESID 38 (F): H 8.340 8.340 8.907 -0.567 RESID 39 (K): N 126.630 126.630 128.420 -1.790 RESID 39 (K): HA 4.816 4.816 5.036 -0.220 RESID 39 (K): C 172.540 172.540 174.390 -1.850 RESID 39 (K): CA 54.890 54.890 54.460 0.430 RESID 39 (K): CB 36.790 36.790 35.214 1.576 RESID 39 (K): H 8.690 8.690 8.718 -0.028 RESID 40 (F): N 123.910 123.910 124.278 -0.368 RESID 40 (F): HA 4.923 4.923 4.862 0.061 RESID 40 (F): C 171.900 171.900 173.602 -1.702 RESID 40 (F): CA 55.910 55.910 54.818 1.092 RESID 40 (F): CB 43.450 43.450 43.158 0.292 RESID 40 (F): H 8.750 8.750 8.829 -0.079 RESID 41 (Y): N 126.490 126.490 124.118 2.372 RESID 41 (Y): HA 4.958 4.958 4.512 0.446 RESID 41 (Y): C 173.070 173.070 173.266 -0.196 RESID 41 (Y): CA 55.670 55.670 57.264 -1.595 RESID 41 (Y): CB 41.510 41.510 41.279 0.231 RESID 41 (Y): H 8.450 8.450 9.062 -0.612 RESID 42 (A): N 129.720 129.720 126.153 3.567 RESID 42 (A): HA 4.024 4.024 4.629 -0.605 RESID 42 (A): C 174.350 174.350 176.303 -1.953 RESID 42 (A): CA 51.190 51.190 49.751 1.439 RESID 42 (A): CB 20.330 20.330 18.531 1.799 RESID 42 (A): H 7.970 7.970 8.997 -1.027 RESID 43 (K): N 124.250 124.250 123.242 1.008 RESID 43 (K): HA 3.634 3.634 3.937 -0.303 RESID 43 (K): CA 56.260 56.260 59.401 -3.141 RESID 43 (K): CB 32.860 32.860 29.866 2.994 RESID 43 (K): H 7.850 7.850 8.688 -0.838 RESID 44 (P): HA 4.487 4.487 4.215 0.272 RESID 44 (P): C 173.980 173.980 176.561 -2.581 RESID 44 (P): CA 64.380 64.380 64.242 0.138 RESID 44 (P): CB 34.010 34.010 31.823 2.187 RESID 45 (Y): N 126.840 126.840 119.529 7.311 RESID 45 (Y): HA 5.274 5.274 4.598 0.676 RESID 45 (Y): C 175.290 175.290 173.685 1.605 RESID 45 (Y): CA 58.330 58.330 56.471 1.859 RESID 45 (Y): CB 40.300 40.300 39.138 1.162 RESID 45 (Y): H 9.360 9.360 8.442 0.918 RESID 46 (F): N 121.470 121.470 124.876 -3.406 RESID 46 (F): HA 5.422 5.422 4.757 0.665 RESID 46 (F): C 173.180 173.180 173.415 -0.235 RESID 46 (F): CA 56.520 56.520 56.416 0.104 RESID 46 (F): CB 43.930 43.930 41.592 2.338 RESID 46 (F): H 8.870 8.870 8.872 -0.002 RESID 47 (L): N 129.700 129.700 129.691 0.009 RESID 47 (L): HA 4.565 4.565 4.318 0.247 RESID 47 (L): C 171.770 171.770 174.106 -2.336 RESID 47 (L): CA 53.130 53.130 53.499 -0.369 RESID 47 (L): CB 47.560 47.560 45.127 2.433 RESID 47 (L): H 8.850 8.850 7.909 0.941 RESID 48 (R): N 127.760 127.760 126.798 0.962 RESID 48 (R): HA 5.283 5.283 4.702 0.582 RESID 48 (R): C 174.090 174.090 174.496 -0.406 RESID 48 (R): CA 54.100 54.100 54.892 -0.792 RESID 48 (R): CB 33.160 33.160 31.511 1.649 RESID 48 (R): H 8.620 8.620 8.208 0.412 RESID 49 (L): N 122.890 122.890 127.664 -4.774 RESID 49 (L): HA 4.855 4.855 4.824 0.031 RESID 49 (L): C 175.880 175.880 175.121 0.759 RESID 49 (L): CA 52.880 52.880 54.106 -1.226 RESID 49 (L): CB 47.800 47.800 46.970 0.830 RESID 49 (L): H 8.970 8.970 8.846 0.124 RESID 50 (T): N 118.610 118.610 116.992 1.618 RESID 50 (T): HA 4.862 4.862 5.007 -0.145 RESID 50 (T): C 174.610 174.610 174.517 0.093 RESID 50 (T): CA 61.110 61.110 61.403 -0.293 RESID 50 (T): CB 69.220 69.220 68.991 0.229 RESID 50 (T): H 8.670 8.670 8.382 0.288 RESID 51 (L): N 126.300 126.300 126.078 0.222 RESID 51 (L): HA 4.302 4.302 4.480 -0.178 RESID 51 (L): CA 52.650 52.650 53.299 -0.649 RESID 51 (L): CB 41.950 41.950 41.930 0.020 RESID 51 (L): H 9.540 9.540 8.866 0.674 RESID 52 (P): HA 4.401 4.401 4.288 0.113 RESID 52 (P): C 174.240 174.240 175.040 -0.800 RESID 52 (P): CA 62.690 62.690 61.964 0.726 RESID 52 (P): CB 30.620 30.620 29.819 0.801 RESID 53 (G): N 105.990 105.990 108.860 -2.870 RESID 53 (G): C 170.520 170.520 171.624 -1.104 RESID 53 (G): CA 43.450 43.450 44.883 -1.433 RESID 53 (G): H 6.550 6.550 7.550 -1.000 RESID 54 (R): N 115.660 115.660 120.014 -4.354 RESID 54 (R): HA 4.347 4.347 4.807 -0.460 RESID 54 (R): C 176.940 176.940 174.765 2.175 RESID 54 (R): CA 55.890 55.890 54.816 1.074 RESID 54 (R): CB 32.310 32.310 33.803 -1.493 RESID 54 (R): H 8.210 8.210 8.639 -0.429 RESID 55 (I): N 118.910 118.910 123.887 -4.977 RESID 55 (I): HA 5.003 5.003 4.635 0.368 RESID 55 (I): C 175.310 175.310 175.903 -0.593 RESID 55 (I): CA 58.500 58.500 58.237 0.263 RESID 55 (I): CB 40.950 40.950 38.847 2.103 RESID 55 (I): H 8.640 8.640 8.632 0.008 RESID 56 (V): N 118.140 118.140 126.193 -8.053 RESID 56 (V): HA 4.438 4.438 4.015 0.423 RESID 56 (V): C 172.920 172.920 175.126 -2.206 RESID 56 (V): CA 60.510 60.510 63.134 -2.624 RESID 56 (V): CB 34.850 34.850 32.772 2.078 RESID 56 (V): H 8.330 8.330 7.908 0.422 RESID 57 (E): N 123.300 123.300 125.922 -2.622 RESID 57 (E): HA 4.358 4.358 4.905 -0.547 RESID 57 (E): C 176.350 176.350 175.405 0.945 RESID 57 (E): CA 55.890 55.890 56.011 -0.121 RESID 57 (E): CB 29.880 29.880 31.428 -1.548 RESID 57 (E): H 8.380 8.380 8.794 -0.414 RESID 58 (N): N 121.570 121.570 122.375 -0.805 RESID 58 (N): HA 4.764 4.764 4.814 -0.050 RESID 58 (N): C 176.120 176.120 175.484 0.636 RESID 58 (N): CA 52.760 52.760 53.865 -1.105 RESID 58 (N): CB 38.970 38.970 38.990 -0.020 RESID 58 (N): H 8.360 8.360 8.947 -0.587 RESID 59 (G): N 112.050 112.050 107.990 4.060 RESID 59 (G): C 174.840 174.840 174.052 0.788 RESID 59 (G): CA 45.380 45.380 45.399 -0.019 RESID 59 (G): H 9.350 9.350 8.625 0.725 RESID 60 (S): N 115.430 115.430 120.918 -5.488 RESID 60 (S): HA 4.536 4.536 4.491 0.045 RESID 60 (S): C 174.140 174.140 173.712 0.428 RESID 60 (S): CA 58.810 58.810 59.188 -0.378 RESID 60 (S): CB 64.140 64.140 63.077 1.063 RESID 60 (S): H 8.350 8.350 8.165 0.185 RESID 61 (E): N 122.950 122.950 121.784 1.166 RESID 61 (E): HA 4.525 4.525 4.444 0.081 RESID 61 (E): C 175.550 175.550 174.811 0.739 RESID 61 (E): CA 56.520 56.520 55.629 0.891 RESID 61 (E): CB 29.530 29.530 31.718 -2.188 RESID 61 (E): H 8.910 8.910 8.295 0.615 RESID 62 (Q): N 120.280 120.280 119.252 1.028 RESID 62 (Q): HA 4.601 4.601 4.641 -0.040 RESID 62 (Q): C 175.700 175.700 174.621 1.079 RESID 62 (Q): CA 55.430 55.430 55.119 0.311 RESID 62 (Q): CB 31.340 31.340 32.962 -1.622 RESID 62 (Q): H 8.310 8.310 8.425 -0.115 RESID 63 (G): N 111.400 111.400 109.530 1.870 RESID 63 (G): C 172.550 172.550 173.286 -0.736 RESID 63 (G): CA 44.690 44.690 45.053 -0.363 RESID 63 (G): H 8.880 8.880 8.379 0.501 RESID 64 (S): N 115.080 115.080 120.005 -4.925 RESID 64 (S): HA 4.629 4.629 4.784 -0.155 RESID 64 (S): C 171.770 171.770 173.026 -1.256 RESID 64 (S): CA 57.120 57.120 58.219 -1.099 RESID 64 (S): CB 65.230 65.230 65.332 -0.102 RESID 64 (S): H 8.280 8.280 8.740 -0.460 RESID 65 (Y): N 124.640 124.640 128.238 -3.598 RESID 65 (Y): HA 5.198 5.198 5.273 -0.075 RESID 65 (Y): C 173.640 173.640 174.586 -0.946 RESID 65 (Y): CA 55.670 55.670 56.426 -0.756 RESID 65 (Y): CB 40.900 40.900 40.130 0.770 RESID 65 (Y): H 8.980 8.980 8.686 0.294 RESID 66 (D): N 128.570 128.570 128.451 0.119 RESID 66 (D): HA 4.532 4.532 4.642 -0.110 RESID 66 (D): C 175.340 175.340 175.131 0.209 RESID 66 (D): CA 51.800 51.800 53.077 -1.277 RESID 66 (D): CB 41.510 41.510 43.074 -1.564 RESID 66 (D): H 8.000 8.000 8.627 -0.627 RESID 67 (A): N 127.520 127.520 127.833 -0.313 RESID 67 (A): HA 3.597 3.597 4.015 -0.418 RESID 67 (A): C 178.770 178.770 177.797 0.973 RESID 67 (A): CA 53.850 53.850 54.794 -0.945 RESID 67 (A): CB 18.640 18.640 19.288 -0.648 RESID 67 (A): H 8.460 8.460 8.126 0.334 RESID 68 (D): N 117.850 117.850 118.843 -0.993 RESID 68 (D): HA 4.340 4.340 4.334 0.006 RESID 68 (D): C 177.780 177.780 177.217 0.563 RESID 68 (D): CA 56.760 56.760 57.018 -0.258 RESID 68 (D): CB 40.900 40.900 39.968 0.932 RESID 68 (D): H 7.980 7.980 8.556 -0.576 RESID 69 (K): N 115.790 115.790 117.373 -1.583 RESID 69 (K): HA 4.119 4.119 4.484 -0.365 RESID 69 (K): C 177.130 177.130 176.916 0.214 RESID 69 (K): CA 56.150 56.150 56.289 -0.139 RESID 69 (K): CB 34.010 34.010 32.925 1.085 RESID 69 (K): H 7.390 7.390 7.827 -0.437 RESID 70 (G): N 110.040 110.040 109.869 0.171 RESID 70 (G): C 174.040 174.040 173.538 0.502 RESID 70 (G): CA 46.830 46.830 45.826 1.004 RESID 70 (G): H 8.030 8.030 8.186 -0.156 RESID 71 (I): N 115.810 115.810 119.837 -4.027 RESID 71 (I): HA 4.861 4.861 4.546 0.315 RESID 71 (I): C 175.520 175.520 174.125 1.395 RESID 71 (I): CA 59.420 59.420 59.367 0.053 RESID 71 (I): CB 42.240 42.240 39.549 2.691 RESID 71 (I): H 6.990 6.990 8.218 -1.228 RESID 72 (F): N 132.630 132.630 130.358 2.272 RESID 72 (F): HA 5.377 5.377 5.490 -0.113 RESID 72 (F): C 173.310 173.310 173.911 -0.601 RESID 72 (F): CA 56.150 56.150 54.938 1.212 RESID 72 (F): CB 41.630 41.630 41.647 -0.017 RESID 72 (F): H 9.720 9.720 9.265 0.455 RESID 73 (T): N 124.190 124.190 124.998 -0.808 RESID 73 (T): HA 5.047 5.047 5.040 0.007 RESID 73 (T): C 172.660 172.660 172.941 -0.281 RESID 73 (T): CA 61.480 61.480 60.916 0.564 RESID 73 (T): CB 69.950 69.950 70.217 -0.267 RESID 73 (T): H 8.610 8.610 9.011 -0.401 RESID 74 (I): N 125.780 125.780 127.518 -1.738 RESID 74 (I): HA 4.557 4.557 4.996 -0.439 RESID 74 (I): C 171.480 171.480 173.524 -2.044 RESID 74 (I): CA 59.060 59.060 58.805 0.255 RESID 74 (I): CB 41.510 41.510 41.493 0.017 RESID 74 (I): H 8.850 8.850 8.150 0.700 RESID 75 (R): N 127.330 127.330 127.764 -0.434 RESID 75 (R): HA 4.859 4.859 4.593 0.266 RESID 75 (R): C 174.790 174.790 174.983 -0.193 RESID 75 (R): CA 54.460 54.460 54.943 -0.483 RESID 75 (R): CB 31.460 31.460 31.228 0.232 RESID 75 (R): H 8.320 8.320 8.495 -0.175 RESID 76 (L): N 125.120 125.120 120.918 4.202 RESID 76 (L): HA 4.819 4.819 4.870 -0.051 RESID 76 (L): CA 50.530 50.530 51.472 -0.942 RESID 76 (L): CB 43.070 43.070 44.681 -1.611 RESID 76 (L): H 9.300 9.300 8.087 1.213 RESID 77 (P): HA 4.114 4.114 4.782 -0.668 RESID 77 (P): C 176.430 176.430 176.363 0.067 RESID 77 (P): CA 62.080 62.080 61.495 0.585 RESID 77 (P): CB 31.220 31.220 32.710 -1.490 RESID 78 (K): N 122.800 122.800 119.248 3.552 RESID 78 (K): HA 4.062 4.062 4.389 -0.327 RESID 78 (K): C 176.590 176.590 176.602 -0.012 RESID 78 (K): CA 57.730 57.730 54.800 2.930 RESID 78 (K): CB 32.800 32.800 33.434 -0.634 RESID 78 (K): H 7.790 7.790 7.715 0.075 RESID 79 (E): N 124.540 124.540 122.243 2.297 RESID 79 (E): HA 3.689 3.689 4.259 -0.570 RESID 79 (E): C 176.300 176.300 175.899 0.401 RESID 79 (E): CA 59.420 59.420 57.357 2.063 RESID 79 (E): CB 30.500 30.500 30.291 0.209 RESID 79 (E): H 8.520 8.520 8.731 -0.211 RESID 80 (T): N 115.960 115.960 116.938 -0.978 RESID 80 (T): HA 4.485 4.485 4.700 -0.215 RESID 80 (T): CA 59.120 59.120 59.385 -0.265 RESID 80 (T): CB 69.330 69.330 70.369 -1.039 RESID 80 (T): H 9.070 9.070 7.780 1.290 RESID 81 (P): HA 4.070 4.070 4.114 -0.044 RESID 81 (P): C 177.860 177.860 177.873 -0.013 RESID 81 (P): CA 63.900 63.900 63.611 0.289 RESID 81 (P): CB 31.460 31.460 31.828 -0.368 RESID 82 (G): N 113.580 113.580 112.618 0.962 RESID 82 (G): C 174.870 174.870 174.472 0.398 RESID 82 (G): CA 45.140 45.140 45.215 -0.075 RESID 82 (G): H 9.150 9.150 8.287 0.863 RESID 83 (Q): N 122.820 122.820 121.199 1.621 RESID 83 (Q): HA 4.159 4.159 4.232 -0.073 RESID 83 (Q): C 175.180 175.180 175.150 0.030 RESID 83 (Q): CA 56.390 56.390 55.554 0.836 RESID 83 (Q): CB 29.410 29.410 29.279 0.132 RESID 83 (Q): H 7.960 7.960 7.566 0.394 RESID 84 (H): N 131.340 131.340 126.963 4.377 RESID 84 (H): HA 4.299 4.299 4.790 -0.491 RESID 84 (H): C 175.300 175.300 174.060 1.240 RESID 84 (H): CA 56.640 56.640 54.431 2.209 RESID 84 (H): CB 30.980 30.980 32.327 -1.347 RESID 84 (H): H 9.220 9.220 8.636 0.584 RESID 85 (F): N 130.320 130.320 127.064 3.256 RESID 85 (F): HA 4.722 4.722 4.749 -0.027 RESID 85 (F): C 174.890 174.890 175.680 -0.790 RESID 85 (F): CA 54.580 54.580 55.960 -1.380 RESID 85 (F): CB 36.430 36.430 37.277 -0.847 RESID 85 (F): H 9.130 9.130 8.911 0.219 RESID 86 (E): N 126.010 126.010 123.853 2.157 RESID 86 (E): HA 4.199 4.199 4.184 0.015 RESID 86 (E): C 177.000 177.000 177.355 -0.355 RESID 86 (E): CA 55.910 55.910 56.662 -0.752 RESID 86 (E): CB 30.620 30.620 30.528 0.092 RESID 86 (E): H 8.900 8.900 7.865 1.035 RESID 87 (G): N 108.540 108.540 107.996 0.544 RESID 87 (G): C 177.370 177.370 175.352 2.018 RESID 87 (G): CA 46.590 46.590 46.233 0.357 RESID 87 (G): H 8.610 8.610 8.742 -0.132 RESID 88 (L): N 119.830 119.830 120.758 -0.928 RESID 88 (L): HA 3.775 3.775 4.007 -0.232 RESID 88 (L): C 177.500 177.500 177.408 0.092 RESID 88 (L): CA 57.850 57.850 57.663 0.187 RESID 88 (L): CB 40.780 40.780 41.922 -1.143 RESID 88 (L): H 8.370 8.370 7.740 0.630 RESID 89 (N): N 112.390 112.390 116.196 -3.806 RESID 89 (N): HA 4.524 4.524 4.616 -0.092 RESID 89 (N): C 175.440 175.440 174.843 0.597 RESID 89 (N): CA 54.340 54.340 53.903 0.437 RESID 89 (N): CB 37.030 37.030 38.584 -1.554 RESID 89 (N): H 8.470 8.470 8.250 0.220 RESID 90 (M): N 117.460 117.460 117.672 -0.212 RESID 90 (M): HA 4.626 4.626 4.620 0.006 RESID 90 (M): C 176.040 176.040 175.827 0.213 RESID 90 (M): CA 54.340 54.340 55.679 -1.339 RESID 90 (M): CB 32.550 32.550 33.747 -1.197 RESID 90 (M): H 7.460 7.460 7.489 -0.029 RESID 91 (L): N 121.330 121.330 121.513 -0.183 RESID 91 (L): HA 4.277 4.277 4.212 0.065 RESID 91 (L): C 176.870 176.870 176.078 0.792 RESID 91 (L): CA 56.390 56.390 55.994 0.396 RESID 91 (L): CB 42.480 42.480 42.257 0.223 RESID 91 (L): H 7.280 7.280 8.182 -0.902 RESID 92 (T): N 113.970 113.970 112.254 1.716 RESID 92 (T): HA 4.582 4.582 4.461 0.121 RESID 92 (T): C 173.180 173.180 173.191 -0.011 RESID 92 (T): CA 60.390 60.390 61.013 -0.623 RESID 92 (T): CB 71.160 71.160 70.958 0.202 RESID 92 (T): H 8.110 8.110 8.188 -0.078 RESID 93 (A): N 124.650 124.650 126.973 -2.323 RESID 93 (A): HA 4.245 4.245 4.615 -0.370 RESID 93 (A): C 177.650 177.650 177.918 -0.268 RESID 93 (A): CA 52.640 52.640 51.478 1.162 RESID 93 (A): CB 19.670 19.670 19.771 -0.101 RESID 93 (A): H 8.430 8.430 8.342 0.088 RESID 94 (L): N 123.150 123.150 120.547 2.603 RESID 94 (L): HA 4.450 4.450 4.743 -0.293 RESID 94 (L): C 177.420 177.420 176.573 0.847 RESID 94 (L): CA 54.940 54.940 54.526 0.414 RESID 94 (L): CB 42.480 42.480 42.926 -0.446 RESID 94 (L): H 8.450 8.450 8.160 0.290 RESID 95 (L): N 124.390 124.390 125.109 -0.719 RESID 95 (L): HA 4.409 4.409 4.526 -0.117 RESID 95 (L): C 175.990 175.990 177.278 -1.288 RESID 95 (L): CA 55.060 55.060 54.812 0.248 RESID 95 (L): CB 42.360 42.360 41.757 0.603 RESID 95 (L): H 8.380 8.380 8.525 -0.145 N HA C CA CB H RESID 3 (T): 1.397 0.612 ----- 0.190 0.025 0.416 RESID 4 (P): ----- 0.221 -0.471 -0.547 -0.305 ----- RESID 5 (A): -1.732 0.002 -0.462 1.041 1.642 0.028 RESID 6 (F): -4.220 0.658 -2.202 -1.861 1.658 -0.125 RESID 7 (D): 0.074 0.105 0.965 -0.146 0.687 -0.024 RESID 8 (L): 3.832 0.614 -0.368 0.111 1.236 0.447 RESID 9 (S): -1.538 -0.268 -1.025 0.335 0.124 -0.120 RESID 10 (Q): -8.515 0.873 -1.198 -0.546 1.000 0.478 RESID 11 (D): 1.443 -0.406 ----- 1.294 -0.988 0.334 RESID 12 (P): ----- -0.380 -0.480 2.274 -0.115 ----- RESID 13 (D): -4.229 -0.026 2.553 1.471 2.578 -0.423 RESID 14 (F): 2.666 -0.052 1.303 0.440 -0.278 0.314 RESID 15 (L): 2.381 -0.024 0.097 -1.146 1.019 0.215 RESID 16 (T): -1.446 -0.041 -0.899 0.336 -0.912 0.184 RESID 17 (I): 0.753 0.311 -1.093 0.329 -0.483 0.356 RESID 18 (A): 4.134 -0.167 0.954 -0.629 -0.914 0.006 RESID 19 (I): 1.696 -0.257 -0.034 0.943 -0.876 0.772 RESID 20 (R): -0.292 -0.125 0.389 0.439 -1.433 -0.138 RESID 21 (V): -2.111 -0.468 0.311 -1.615 -1.337 -0.476 RESID 22 (S): -2.373 -0.311 -0.862 0.850 -0.596 -1.155 RESID 23 (Y): -0.212 0.092 0.012 -0.137 -0.383 0.003 RESID 24 (A): 2.333 0.322 -0.631 -0.374 1.113 -0.142 RESID 25 (R): -3.984 -0.011 0.230 -0.704 0.130 -0.357 RESID 26 (V): 4.869 -0.939 0.437 1.244 -1.166 0.213 RESID 27 (S): -3.761 -0.105 -1.316 -1.724 0.100 -0.503 RESID 28 (E): 0.511 -0.005 -0.731 0.025 -0.577 -0.443 RESID 29 (F): -0.821 -0.292 -1.193 0.484 -0.388 -0.246 RESID 30 (D): 1.557 -0.332 -0.470 -0.405 -0.528 -0.451 RESID 31 (V): 1.010 -0.140 -1.035 -1.380 0.110 -0.267 RESID 32 (Y): 0.146 -0.251 -1.090 -0.562 1.204 -0.528 RESID 33 (F): -1.040 -0.202 -1.570 -0.333 -0.868 -1.148 RESID 34 (E): -2.854 -0.691 -0.555 1.612 0.731 -0.759 RESID 35 (G): 1.570 ----- -1.744 1.502 ----- 0.878 RESID 36 (S): 4.201 0.515 -1.880 -3.114 1.198 0.373 RESID 37 (D): -0.747 0.324 -0.003 -0.916 2.186 0.822 RESID 38 (F): -4.447 -0.192 -0.271 0.426 0.832 -0.567 RESID 39 (K): -1.790 -0.220 -1.850 0.430 1.576 -0.028 RESID 40 (F): -0.368 0.061 -1.702 1.092 0.292 -0.079 RESID 41 (Y): 2.372 0.446 -0.196 -1.595 0.231 -0.612 RESID 42 (A): 3.567 -0.605 -1.953 1.439 1.799 -1.027 RESID 43 (K): 1.008 -0.303 ----- -3.141 2.994 -0.838 RESID 44 (P): ----- 0.272 -2.581 0.138 2.187 ----- RESID 45 (Y): 7.311 0.676 1.605 1.859 1.162 0.918 RESID 46 (F): -3.406 0.665 -0.235 0.104 2.338 -0.002 RESID 47 (L): 0.009 0.247 -2.336 -0.369 2.433 0.941 RESID 48 (R): 0.962 0.582 -0.406 -0.792 1.649 0.412 RESID 49 (L): -4.774 0.031 0.759 -1.226 0.830 0.124 RESID 50 (T): 1.618 -0.145 0.093 -0.293 0.229 0.288 RESID 51 (L): 0.222 -0.178 ----- -0.649 0.020 0.674 RESID 52 (P): ----- 0.113 -0.800 0.726 0.801 ----- RESID 53 (G): -2.870 ----- -1.104 -1.433 ----- -1.000 RESID 54 (R): -4.354 -0.460 2.175 1.074 -1.493 -0.429 RESID 55 (I): -4.977 0.368 -0.593 0.263 2.103 0.008 RESID 56 (V): -8.053 0.423 -2.206 -2.624 2.078 0.422 RESID 57 (E): -2.622 -0.547 0.945 -0.121 -1.548 -0.414 RESID 58 (N): -0.805 -0.050 0.636 -1.105 -0.020 -0.587 RESID 59 (G): 4.060 ----- 0.788 -0.019 ----- 0.725 RESID 60 (S): -5.488 0.045 0.428 -0.378 1.063 0.185 RESID 61 (E): 1.166 0.081 0.739 0.891 -2.188 0.615 RESID 62 (Q): 1.028 -0.040 1.079 0.311 -1.622 -0.115 RESID 63 (G): 1.870 ----- -0.736 -0.363 ----- 0.501 RESID 64 (S): -4.925 -0.155 -1.256 -1.099 -0.102 -0.460 RESID 65 (Y): -3.598 -0.075 -0.946 -0.756 0.770 0.294 RESID 66 (D): 0.119 -0.110 0.209 -1.277 -1.564 -0.627 RESID 67 (A): -0.313 -0.418 0.973 -0.945 -0.648 0.334 RESID 68 (D): -0.993 0.006 0.563 -0.258 0.932 -0.576 RESID 69 (K): -1.583 -0.365 0.214 -0.139 1.085 -0.437 RESID 70 (G): 0.171 ----- 0.502 1.004 ----- -0.156 RESID 71 (I): -4.027 0.315 1.395 0.053 2.691 -1.228 RESID 72 (F): 2.272 -0.113 -0.601 1.212 -0.017 0.455 RESID 73 (T): -0.808 0.007 -0.281 0.564 -0.267 -0.401 RESID 74 (I): -1.738 -0.439 -2.044 0.255 0.017 0.700 RESID 75 (R): -0.434 0.266 -0.193 -0.483 0.232 -0.175 RESID 76 (L): 4.202 -0.051 ----- -0.942 -1.611 1.213 RESID 77 (P): ----- -0.668 0.067 0.585 -1.490 ----- RESID 78 (K): 3.552 -0.327 -0.012 2.930 -0.634 0.075 RESID 79 (E): 2.297 -0.570 0.401 2.063 0.209 -0.211 RESID 80 (T): -0.978 -0.215 ----- -0.265 -1.039 1.290 RESID 81 (P): ----- -0.044 -0.013 0.289 -0.368 ----- RESID 82 (G): 0.962 ----- 0.398 -0.075 ----- 0.863 RESID 83 (Q): 1.621 -0.073 0.030 0.836 0.132 0.394 RESID 84 (H): 4.377 -0.491 1.240 2.209 -1.347 0.584 RESID 85 (F): 3.256 -0.027 -0.790 -1.380 -0.847 0.219 RESID 86 (E): 2.157 0.015 -0.355 -0.752 0.092 1.035 RESID 87 (G): 0.544 ----- 2.018 0.357 ----- -0.132 RESID 88 (L): -0.928 -0.232 0.092 0.187 -1.143 0.630 RESID 89 (N): -3.806 -0.092 0.597 0.437 -1.554 0.220 RESID 90 (M): -0.212 0.006 0.213 -1.339 -1.197 -0.029 RESID 91 (L): -0.183 0.065 0.792 0.396 0.223 -0.902 RESID 92 (T): 1.716 0.121 -0.011 -0.623 0.202 -0.078 RESID 93 (A): -2.323 -0.370 -0.268 1.162 -0.101 0.088 RESID 94 (L): 2.603 -0.293 0.847 0.414 -0.446 0.290 RESID 95 (L): -0.719 -0.117 -1.288 0.248 0.603 -0.145 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 88 Average Difference: 0.287 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 101 Average Difference: 0.059 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 88 Average Difference: 0.220 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 94 Average Difference: 0.029 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 87 Average Difference: -0.191 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 88 Average Difference: -0.025 +/- 0.556 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 124.411 -1.241 RESID 2 (L): HA 4.588 4.588 4.817 -0.229 RESID 2 (L): C 176.260 176.260 176.740 -0.480 RESID 2 (L): CA 53.730 53.730 55.139 -1.409 RESID 2 (L): CB 44.290 44.290 42.839 1.451 RESID 2 (L): H 8.690 8.690 8.149 0.541 RESID 3 (T): N 120.960 120.960 119.261 1.699 RESID 3 (T): HA 5.193 5.193 4.568 0.625 RESID 3 (T): CA 59.990 59.990 60.960 -0.970 RESID 3 (T): CB 69.950 69.950 68.755 1.195 RESID 3 (T): H 8.850 8.850 8.262 0.588 RESID 4 (P): HA 4.718 4.718 4.311 0.407 RESID 4 (P): C 175.870 175.870 177.027 -1.157 RESID 4 (P): CA 62.080 62.080 63.168 -1.088 RESID 4 (P): CB 31.950 31.950 32.051 -0.101 RESID 5 (A): N 122.560 122.560 127.536 -4.976 RESID 5 (A): HA 4.348 4.348 4.278 0.070 RESID 5 (A): C 176.360 176.360 176.585 -0.225 RESID 5 (A): CA 52.280 52.280 51.160 1.120 RESID 5 (A): CB 18.880 18.880 17.661 1.219 RESID 5 (A): H 8.400 8.400 8.423 -0.023 RESID 6 (F): N 115.160 115.160 119.672 -4.512 RESID 6 (F): HA 5.537 5.537 5.334 0.203 RESID 6 (F): C 172.590 172.590 175.310 -2.720 RESID 6 (F): CA 55.430 55.430 55.985 -0.555 RESID 6 (F): CB 42.240 42.240 40.620 1.620 RESID 6 (F): H 7.740 7.740 7.600 0.140 RESID 7 (D): N 118.960 118.960 119.146 -0.186 RESID 7 (D): HA 4.813 4.813 4.932 -0.119 RESID 7 (D): C 174.530 174.530 173.664 0.866 RESID 7 (D): CA 53.370 53.370 53.510 -0.140 RESID 7 (D): CB 45.380 45.380 44.264 1.116 RESID 7 (D): H 8.910 8.910 8.952 -0.042 RESID 8 (L): N 123.470 123.470 120.976 2.494 RESID 8 (L): HA 5.284 5.284 4.669 0.615 RESID 8 (L): C 175.420 175.420 176.307 -0.887 RESID 8 (L): CA 53.850 53.850 53.862 -0.012 RESID 8 (L): CB 45.620 45.620 44.227 1.393 RESID 8 (L): H 8.750 8.750 8.320 0.430 RESID 9 (S): N 115.920 115.920 117.825 -1.905 RESID 9 (S): HA 4.486 4.486 4.769 -0.283 RESID 9 (S): C 171.680 171.680 173.075 -1.395 RESID 9 (S): CA 57.000 57.000 56.819 0.181 RESID 9 (S): CB 65.590 65.590 66.043 -0.453 RESID 9 (S): H 8.860 8.860 8.779 0.081 RESID 10 (Q): N 115.230 115.230 122.218 -6.988 RESID 10 (Q): HA 5.375 5.375 4.460 0.915 RESID 10 (Q): C 172.130 172.130 173.458 -1.328 RESID 10 (Q): CA 54.270 54.270 54.640 -0.370 RESID 10 (Q): CB 32.990 32.990 31.470 1.520 RESID 10 (Q): H 8.800 8.800 8.393 0.407 RESID 11 (D): N 124.270 124.270 122.644 1.626 RESID 11 (D): HA 4.768 4.768 5.338 -0.570 RESID 11 (D): CA 52.530 52.530 50.944 1.586 RESID 11 (D): CB 42.200 42.200 43.931 -1.730 RESID 11 (D): H 8.680 8.680 8.873 -0.193 RESID 12 (P): HA 4.050 4.050 4.495 -0.445 RESID 12 (P): C 175.290 175.290 175.765 -0.475 RESID 12 (P): CA 66.920 66.920 64.453 2.467 RESID 12 (P): CB 31.950 31.950 32.180 -0.230 RESID 13 (D): N 110.550 110.550 114.102 -3.552 RESID 13 (D): HA 4.632 4.632 4.556 0.076 RESID 13 (D): C 176.480 176.480 174.427 2.053 RESID 13 (D): CA 54.940 54.940 53.742 1.198 RESID 13 (D): CB 44.410 44.410 42.350 2.060 RESID 13 (D): H 7.990 7.990 8.394 -0.404 RESID 14 (F): N 118.880 118.880 116.310 2.570 RESID 14 (F): HA 5.049 5.049 4.862 0.187 RESID 14 (F): C 174.690 174.690 173.037 1.653 RESID 14 (F): CA 57.600 57.600 57.527 0.073 RESID 14 (F): CB 42.960 42.960 42.780 0.180 RESID 14 (F): H 8.390 8.390 7.849 0.541 RESID 15 (L): N 123.990 123.990 121.572 2.418 RESID 15 (L): HA 4.613 4.613 4.721 -0.108 RESID 15 (L): C 174.780 174.780 174.714 0.066 RESID 15 (L): CA 53.250 53.250 54.403 -1.153 RESID 15 (L): CB 45.020 45.020 44.958 0.062 RESID 15 (L): H 9.200 9.200 9.121 0.079 RESID 16 (T): N 122.960 122.960 123.675 -0.715 RESID 16 (T): HA 4.849 4.849 5.093 -0.244 RESID 16 (T): C 172.810 172.810 173.651 -0.841 RESID 16 (T): CA 62.690 62.690 61.576 1.114 RESID 16 (T): CB 69.340 69.340 70.672 -1.332 RESID 16 (T): H 9.000 9.000 8.928 0.072 RESID 17 (I): N 126.630 126.630 123.689 2.941 RESID 17 (I): HA 4.439 4.439 4.355 0.084 RESID 17 (I): C 172.580 172.580 173.701 -1.121 RESID 17 (I): CA 60.030 60.030 59.169 0.861 RESID 17 (I): CB 39.450 39.450 40.898 -1.448 RESID 17 (I): H 8.680 8.680 8.382 0.298 RESID 18 (A): N 130.190 130.190 126.837 3.353 RESID 18 (A): HA 5.215 5.215 5.305 -0.090 RESID 18 (A): C 176.660 176.660 175.888 0.772 RESID 18 (A): CA 49.980 49.980 50.236 -0.256 RESID 18 (A): CB 20.570 20.570 21.224 -0.654 RESID 18 (A): H 8.490 8.490 8.674 -0.184 RESID 19 (I): N 124.920 124.920 124.406 0.514 RESID 19 (I): HA 4.307 4.307 4.408 -0.101 RESID 19 (I): C 174.710 174.710 175.021 -0.311 RESID 19 (I): CA 60.990 60.990 59.980 1.010 RESID 19 (I): CB 40.900 40.900 39.794 1.106 RESID 19 (I): H 9.590 9.590 8.638 0.952 RESID 20 (R): N 128.960 128.960 128.292 0.668 RESID 20 (R): HA 4.642 4.642 4.488 0.154 RESID 20 (R): C 174.890 174.890 175.255 -0.365 RESID 20 (R): CA 56.030 56.030 56.267 -0.236 RESID 20 (R): CB 29.530 29.530 30.739 -1.209 RESID 20 (R): H 8.600 8.600 8.748 -0.148 RESID 21 (V): N 120.400 120.400 121.040 -0.640 RESID 21 (V): HA 4.010 4.010 4.397 -0.387 RESID 21 (V): C 174.950 174.950 174.470 0.480 RESID 21 (V): CA 59.420 59.420 60.683 -1.263 RESID 21 (V): CB 33.280 33.280 35.142 -1.862 RESID 21 (V): H 8.020 8.020 8.077 -0.057 RESID 22 (S): N 118.050 118.050 121.681 -3.631 RESID 22 (S): HA 4.540 4.540 4.664 -0.124 RESID 22 (S): C 174.110 174.110 175.909 -1.799 RESID 22 (S): CA 59.540 59.540 58.399 1.141 RESID 22 (S): CB 63.600 63.600 63.762 -0.162 RESID 22 (S): H 7.770 7.770 8.451 -0.681 RESID 23 (Y): N 120.870 120.870 122.452 -1.582 RESID 23 (Y): HA 4.493 4.493 4.365 0.128 RESID 23 (Y): C 175.310 175.310 176.184 -0.874 RESID 23 (Y): CA 58.210 58.210 59.186 -0.976 RESID 23 (Y): CB 37.880 37.880 38.495 -0.615 RESID 23 (Y): H 8.300 8.300 8.594 -0.294 RESID 24 (A): N 122.670 122.670 121.708 0.962 RESID 24 (A): HA 4.303 4.303 4.131 0.172 RESID 24 (A): C 177.160 177.160 177.505 -0.345 RESID 24 (A): CA 52.520 52.520 52.326 0.194 RESID 24 (A): CB 19.730 19.730 19.223 0.507 RESID 24 (A): H 7.910 7.910 8.432 -0.522 RESID 25 (R): N 119.060 119.060 123.391 -4.331 RESID 25 (R): HA 4.346 4.346 4.121 0.225 RESID 25 (R): C 175.830 175.830 176.277 -0.447 RESID 25 (R): CA 55.550 55.550 58.103 -2.553 RESID 25 (R): CB 30.500 30.500 30.603 -0.103 RESID 25 (R): H 8.220 8.220 8.516 -0.296 RESID 26 (V): N 118.660 118.660 116.530 2.130 RESID 26 (V): HA 3.454 3.454 4.075 -0.621 RESID 26 (V): C 175.700 175.700 175.979 -0.279 RESID 26 (V): CA 61.960 61.960 63.548 -1.589 RESID 26 (V): CB 32.800 32.800 32.358 0.442 RESID 26 (V): H 7.650 7.650 7.736 -0.086 RESID 27 (S): N 116.090 116.090 118.261 -2.171 RESID 27 (S): HA 4.183 4.183 4.263 -0.080 RESID 27 (S): C 173.750 173.750 174.480 -0.730 RESID 27 (S): CA 58.570 58.570 60.316 -1.746 RESID 27 (S): CB 63.530 63.530 63.394 0.136 RESID 27 (S): H 8.180 8.180 8.492 -0.312 RESID 28 (E): N 120.070 120.070 119.189 0.881 RESID 28 (E): HA 4.203 4.203 4.115 0.088 RESID 28 (E): C 174.790 174.790 175.369 -0.579 RESID 28 (E): CA 55.550 55.550 55.214 0.336 RESID 28 (E): CB 30.620 30.620 31.379 -0.759 RESID 28 (E): H 7.400 7.400 7.918 -0.518 RESID 29 (F): N 120.340 120.340 121.262 -0.922 RESID 29 (F): HA 4.487 4.487 4.449 0.038 RESID 29 (F): C 174.580 174.580 175.702 -1.122 RESID 29 (F): CA 55.790 55.790 55.022 0.768 RESID 29 (F): CB 39.690 39.690 39.625 0.065 RESID 29 (F): H 7.820 7.820 7.945 -0.125 RESID 30 (D): N 123.670 123.670 122.694 0.976 RESID 30 (D): HA 4.817 4.817 4.723 0.094 RESID 30 (D): C 174.040 174.040 174.197 -0.157 RESID 30 (D): CA 53.850 53.850 53.608 0.242 RESID 30 (D): CB 43.450 43.450 43.215 0.235 RESID 30 (D): H 8.420 8.420 8.429 -0.009 RESID 31 (V): N 123.010 123.010 124.226 -1.216 RESID 31 (V): HA 4.768 4.768 4.861 -0.093 RESID 31 (V): C 173.980 173.980 175.022 -1.042 RESID 31 (V): CA 60.510 60.510 60.744 -0.234 RESID 31 (V): CB 34.730 34.730 33.374 1.356 RESID 31 (V): H 8.270 8.270 8.292 -0.022 RESID 32 (Y): N 127.340 127.340 127.651 -0.311 RESID 32 (Y): HA 4.624 4.624 4.814 -0.190 RESID 32 (Y): C 172.990 172.990 174.400 -1.410 RESID 32 (Y): CA 56.520 56.520 56.295 0.225 RESID 32 (Y): CB 41.870 41.870 40.110 1.760 RESID 32 (Y): H 8.920 8.920 8.895 0.025 RESID 33 (F): N 121.160 121.160 121.775 -0.615 RESID 33 (F): HA 5.106 5.106 5.858 -0.752 RESID 33 (F): C 173.100 173.100 174.677 -1.577 RESID 33 (F): CA 55.310 55.310 55.395 -0.084 RESID 33 (F): CB 40.420 40.420 41.469 -1.049 RESID 33 (F): H 7.510 7.510 8.777 -1.267 RESID 34 (E): N 120.460 120.460 126.132 -5.672 RESID 34 (E): HA 4.099 4.099 4.565 -0.466 RESID 34 (E): C 175.700 175.700 176.430 -0.730 RESID 34 (E): CA 56.640 56.640 55.751 0.889 RESID 34 (E): CB 31.340 31.340 32.955 -1.615 RESID 34 (E): H 8.190 8.190 8.481 -0.291 RESID 35 (G): N 117.400 117.400 116.294 1.106 RESID 35 (G): C 173.120 173.120 174.494 -1.374 RESID 35 (G): CA 47.680 47.680 47.375 0.305 RESID 35 (G): H 9.240 9.240 9.156 0.084 RESID 36 (S): N 122.510 122.510 117.263 5.247 RESID 36 (S): HA 4.795 4.795 4.729 0.066 RESID 36 (S): C 172.680 172.680 172.370 0.310 RESID 36 (S): CA 57.360 57.360 57.939 -0.579 RESID 36 (S): CB 64.500 64.500 64.954 -0.454 RESID 36 (S): H 8.930 8.930 8.658 0.272 RESID 37 (D): N 123.120 123.120 124.024 -0.904 RESID 37 (D): HA 5.192 5.192 5.146 0.046 RESID 37 (D): C 174.170 174.170 173.959 0.211 RESID 37 (D): CA 54.340 54.340 54.027 0.313 RESID 37 (D): CB 43.810 43.810 43.199 0.611 RESID 37 (D): H 8.600 8.600 8.311 0.289 RESID 38 (F): N 122.850 122.850 127.886 -5.036 RESID 38 (F): HA 5.053 5.053 5.378 -0.325 RESID 38 (F): C 172.810 172.810 173.173 -0.363 RESID 38 (F): CA 57.000 57.000 56.434 0.566 RESID 38 (F): CB 43.080 43.080 41.296 1.784 RESID 38 (F): H 8.340 8.340 8.943 -0.603 RESID 39 (K): N 126.630 126.630 128.601 -1.971 RESID 39 (K): HA 4.816 4.816 5.092 -0.276 RESID 39 (K): C 172.540 172.540 174.389 -1.849 RESID 39 (K): CA 54.890 54.890 54.156 0.734 RESID 39 (K): CB 36.790 36.790 34.989 1.801 RESID 39 (K): H 8.690 8.690 8.867 -0.177 RESID 40 (F): N 123.910 123.910 126.083 -2.173 RESID 40 (F): HA 4.923 4.923 5.276 -0.353 RESID 40 (F): C 171.900 171.900 172.792 -0.892 RESID 40 (F): CA 55.910 55.910 55.056 0.854 RESID 40 (F): CB 43.450 43.450 42.224 1.226 RESID 40 (F): H 8.750 8.750 8.856 -0.106 RESID 41 (Y): N 126.490 126.490 125.837 0.653 RESID 41 (Y): HA 4.958 4.958 4.867 0.091 RESID 41 (Y): C 173.070 173.070 174.190 -1.120 RESID 41 (Y): CA 55.670 55.670 55.303 0.367 RESID 41 (Y): CB 41.510 41.510 40.340 1.170 RESID 41 (Y): H 8.450 8.450 8.636 -0.186 RESID 42 (A): N 129.720 129.720 128.009 1.711 RESID 42 (A): HA 4.024 4.024 4.402 -0.378 RESID 42 (A): C 174.350 174.350 176.589 -2.239 RESID 42 (A): CA 51.190 51.190 52.209 -1.019 RESID 42 (A): CB 20.330 20.330 20.412 -0.082 RESID 42 (A): H 7.970 7.970 7.889 0.081 RESID 43 (K): N 124.250 124.250 117.487 6.763 RESID 43 (K): HA 3.634 3.634 4.506 -0.872 RESID 43 (K): CA 56.260 56.260 57.055 -0.795 RESID 43 (K): CB 32.860 32.860 31.991 0.869 RESID 43 (K): H 7.850 7.850 7.773 0.077 RESID 44 (P): HA 4.487 4.487 4.594 -0.107 RESID 44 (P): C 173.980 173.980 176.005 -2.025 RESID 44 (P): CA 64.380 64.380 63.651 0.729 RESID 44 (P): CB 34.010 34.010 32.187 1.823 RESID 45 (Y): N 126.840 126.840 119.579 7.261 RESID 45 (Y): HA 5.274 5.274 4.710 0.564 RESID 45 (Y): C 175.290 175.290 174.299 0.991 RESID 45 (Y): CA 58.330 58.330 57.196 1.134 RESID 45 (Y): CB 40.300 40.300 38.481 1.819 RESID 45 (Y): H 9.360 9.360 7.695 1.665 RESID 46 (F): N 121.470 121.470 123.417 -1.947 RESID 46 (F): HA 5.422 5.422 5.308 0.114 RESID 46 (F): C 173.180 173.180 175.035 -1.855 RESID 46 (F): CA 56.520 56.520 57.352 -0.832 RESID 46 (F): CB 43.930 43.930 41.430 2.500 RESID 46 (F): H 8.870 8.870 9.129 -0.259 RESID 47 (L): N 129.700 129.700 127.749 1.951 RESID 47 (L): HA 4.565 4.565 4.819 -0.254 RESID 47 (L): C 171.770 171.770 174.859 -3.089 RESID 47 (L): CA 53.130 53.130 53.958 -0.828 RESID 47 (L): CB 47.560 47.560 44.913 2.647 RESID 47 (L): H 8.850 8.850 9.264 -0.414 RESID 48 (R): N 127.760 127.760 127.534 0.226 RESID 48 (R): HA 5.283 5.283 4.950 0.333 RESID 48 (R): C 174.090 174.090 174.761 -0.671 RESID 48 (R): CA 54.100 54.100 55.159 -1.059 RESID 48 (R): CB 33.160 33.160 31.569 1.591 RESID 48 (R): H 8.620 8.620 8.741 -0.121 RESID 49 (L): N 122.890 122.890 128.648 -5.758 RESID 49 (L): HA 4.855 4.855 4.889 -0.034 RESID 49 (L): C 175.880 175.880 175.766 0.114 RESID 49 (L): CA 52.880 52.880 53.886 -1.006 RESID 49 (L): CB 47.800 47.800 44.932 2.868 RESID 49 (L): H 8.970 8.970 9.098 -0.128 RESID 50 (T): N 118.610 118.610 119.315 -0.705 RESID 50 (T): HA 4.862 4.862 4.855 0.007 RESID 50 (T): C 174.610 174.610 174.612 -0.002 RESID 50 (T): CA 61.110 61.110 61.555 -0.445 RESID 50 (T): CB 69.220 69.220 69.281 -0.061 RESID 50 (T): H 8.670 8.670 8.424 0.246 RESID 51 (L): N 126.300 126.300 128.804 -2.504 RESID 51 (L): HA 4.302 4.302 4.495 -0.193 RESID 51 (L): CA 52.650 52.650 53.172 -0.522 RESID 51 (L): CB 41.950 41.950 41.835 0.115 RESID 51 (L): H 9.540 9.540 7.927 1.613 RESID 52 (P): HA 4.401 4.401 4.261 0.140 RESID 52 (P): C 174.240 174.240 175.711 -1.471 RESID 52 (P): CA 62.690 62.690 63.206 -0.517 RESID 52 (P): CB 30.620 30.620 32.037 -1.417 RESID 53 (G): N 105.990 105.990 106.343 -0.353 RESID 53 (G): C 170.520 170.520 172.905 -2.385 RESID 53 (G): CA 43.450 43.450 43.405 0.045 RESID 53 (G): H 6.550 6.550 6.557 -0.007 RESID 54 (R): N 115.660 115.660 121.523 -5.863 RESID 54 (R): HA 4.347 4.347 4.483 -0.136 RESID 54 (R): C 176.940 176.940 175.975 0.965 RESID 54 (R): CA 55.890 55.890 56.743 -0.853 RESID 54 (R): CB 32.310 32.310 31.017 1.293 RESID 54 (R): H 8.210 8.210 8.454 -0.244 RESID 55 (I): N 118.910 118.910 122.039 -3.129 RESID 55 (I): HA 5.003 5.003 4.501 0.502 RESID 55 (I): C 175.310 175.310 175.409 -0.099 RESID 55 (I): CA 58.500 58.500 58.769 -0.269 RESID 55 (I): CB 40.950 40.950 38.884 2.066 RESID 55 (I): H 8.640 8.640 8.981 -0.341 RESID 56 (V): N 118.140 118.140 125.819 -7.679 RESID 56 (V): HA 4.438 4.438 4.076 0.362 RESID 56 (V): C 172.920 172.920 175.333 -2.413 RESID 56 (V): CA 60.510 60.510 61.898 -1.388 RESID 56 (V): CB 34.850 34.850 33.553 1.297 RESID 56 (V): H 8.330 8.330 8.001 0.329 RESID 57 (E): N 123.300 123.300 126.086 -2.786 RESID 57 (E): HA 4.358 4.358 4.697 -0.339 RESID 57 (E): C 176.350 176.350 175.085 1.265 RESID 57 (E): CA 55.890 55.890 55.436 0.454 RESID 57 (E): CB 29.880 29.880 30.601 -0.721 RESID 57 (E): H 8.380 8.380 8.552 -0.172 RESID 58 (N): N 121.570 121.570 121.876 -0.306 RESID 58 (N): HA 4.764 4.764 4.870 -0.106 RESID 58 (N): C 176.120 176.120 176.056 0.064 RESID 58 (N): CA 52.760 52.760 53.288 -0.528 RESID 58 (N): CB 38.970 38.970 39.100 -0.130 RESID 58 (N): H 8.360 8.360 8.743 -0.383 RESID 59 (G): N 112.050 112.050 109.048 3.002 RESID 59 (G): C 174.840 174.840 175.141 -0.301 RESID 59 (G): CA 45.380 45.380 45.397 -0.017 RESID 59 (G): H 9.350 9.350 8.337 1.013 RESID 60 (S): N 115.430 115.430 116.201 -0.771 RESID 60 (S): HA 4.536 4.536 4.692 -0.156 RESID 60 (S): C 174.140 174.140 173.820 0.320 RESID 60 (S): CA 58.810 58.810 57.733 1.077 RESID 60 (S): CB 64.140 64.140 62.574 1.566 RESID 60 (S): H 8.350 8.350 8.345 0.005 RESID 61 (E): N 122.950 122.950 121.786 1.164 RESID 61 (E): HA 4.525 4.525 4.292 0.233 RESID 61 (E): C 175.550 175.550 175.680 -0.130 RESID 61 (E): CA 56.520 56.520 56.409 0.111 RESID 61 (E): CB 29.530 29.530 30.687 -1.157 RESID 61 (E): H 8.910 8.910 7.691 1.219 RESID 62 (Q): N 120.280 120.280 121.486 -1.206 RESID 62 (Q): HA 4.601 4.601 4.659 -0.058 RESID 62 (Q): C 175.700 175.700 174.662 1.038 RESID 62 (Q): CA 55.430 55.430 54.743 0.687 RESID 62 (Q): CB 31.340 31.340 32.097 -0.757 RESID 62 (Q): H 8.310 8.310 8.235 0.075 RESID 63 (G): N 111.400 111.400 110.373 1.027 RESID 63 (G): C 172.550 172.550 173.025 -0.475 RESID 63 (G): CA 44.690 44.690 44.771 -0.081 RESID 63 (G): H 8.880 8.880 8.386 0.494 RESID 64 (S): N 115.080 115.080 119.750 -4.670 RESID 64 (S): HA 4.629 4.629 4.812 -0.183 RESID 64 (S): C 171.770 171.770 173.114 -1.344 RESID 64 (S): CA 57.120 57.120 57.764 -0.644 RESID 64 (S): CB 65.230 65.230 65.084 0.146 RESID 64 (S): H 8.280 8.280 9.291 -1.011 RESID 65 (Y): N 124.640 124.640 128.992 -4.352 RESID 65 (Y): HA 5.198 5.198 5.504 -0.306 RESID 65 (Y): C 173.640 173.640 174.708 -1.068 RESID 65 (Y): CA 55.670 55.670 57.155 -1.485 RESID 65 (Y): CB 40.900 40.900 40.060 0.840 RESID 65 (Y): H 8.980 8.980 8.767 0.213 RESID 66 (D): N 128.570 128.570 128.042 0.528 RESID 66 (D): HA 4.532 4.532 4.740 -0.208 RESID 66 (D): C 175.340 175.340 175.035 0.305 RESID 66 (D): CA 51.800 51.800 52.360 -0.560 RESID 66 (D): CB 41.510 41.510 43.922 -2.413 RESID 66 (D): H 8.000 8.000 8.129 -0.129 RESID 67 (A): N 127.520 127.520 127.745 -0.225 RESID 67 (A): HA 3.597 3.597 3.943 -0.346 RESID 67 (A): C 178.770 178.770 178.050 0.720 RESID 67 (A): CA 53.850 53.850 54.495 -0.645 RESID 67 (A): CB 18.640 18.640 19.010 -0.370 RESID 67 (A): H 8.460 8.460 8.381 0.079 RESID 68 (D): N 117.850 117.850 117.973 -0.123 RESID 68 (D): HA 4.340 4.340 4.368 -0.028 RESID 68 (D): C 177.780 177.780 177.670 0.110 RESID 68 (D): CA 56.760 56.760 56.352 0.408 RESID 68 (D): CB 40.900 40.900 40.494 0.406 RESID 68 (D): H 7.980 7.980 8.225 -0.245 RESID 69 (K): N 115.790 115.790 118.569 -2.779 RESID 69 (K): HA 4.119 4.119 4.364 -0.245 RESID 69 (K): C 177.130 177.130 176.762 0.368 RESID 69 (K): CA 56.150 56.150 56.400 -0.250 RESID 69 (K): CB 34.010 34.010 33.273 0.737 RESID 69 (K): H 7.390 7.390 7.838 -0.448 RESID 70 (G): N 110.040 110.040 107.869 2.171 RESID 70 (G): C 174.040 174.040 173.511 0.529 RESID 70 (G): CA 46.830 46.830 45.677 1.153 RESID 70 (G): H 8.030 8.030 7.385 0.645 RESID 71 (I): N 115.810 115.810 117.457 -1.647 RESID 71 (I): HA 4.861 4.861 4.542 0.319 RESID 71 (I): C 175.520 175.520 173.656 1.864 RESID 71 (I): CA 59.420 59.420 60.133 -0.713 RESID 71 (I): CB 42.240 42.240 42.238 0.002 RESID 71 (I): H 6.990 6.990 7.695 -0.705 RESID 72 (F): N 132.630 132.630 126.346 6.284 RESID 72 (F): HA 5.377 5.377 5.464 -0.087 RESID 72 (F): C 173.310 173.310 173.683 -0.373 RESID 72 (F): CA 56.150 56.150 54.912 1.238 RESID 72 (F): CB 41.630 41.630 41.558 0.072 RESID 72 (F): H 9.720 9.720 9.041 0.679 RESID 73 (T): N 124.190 124.190 125.402 -1.212 RESID 73 (T): HA 5.047 5.047 5.083 -0.036 RESID 73 (T): C 172.660 172.660 172.375 0.285 RESID 73 (T): CA 61.480 61.480 61.169 0.311 RESID 73 (T): CB 69.950 69.950 71.103 -1.153 RESID 73 (T): H 8.610 8.610 9.079 -0.469 RESID 74 (I): N 125.780 125.780 126.736 -0.956 RESID 74 (I): HA 4.557 4.557 5.062 -0.505 RESID 74 (I): C 171.480 171.480 173.371 -1.891 RESID 74 (I): CA 59.060 59.060 59.423 -0.363 RESID 74 (I): CB 41.510 41.510 41.883 -0.373 RESID 74 (I): H 8.850 8.850 8.365 0.485 RESID 75 (R): N 127.330 127.330 127.829 -0.499 RESID 75 (R): HA 4.859 4.859 4.644 0.215 RESID 75 (R): C 174.790 174.790 174.855 -0.065 RESID 75 (R): CA 54.460 54.460 54.965 -0.505 RESID 75 (R): CB 31.460 31.460 31.548 -0.088 RESID 75 (R): H 8.320 8.320 8.685 -0.365 RESID 76 (L): N 125.120 125.120 122.220 2.900 RESID 76 (L): HA 4.819 4.819 4.889 -0.070 RESID 76 (L): CA 50.530 50.530 51.884 -1.354 RESID 76 (L): CB 43.070 43.070 44.494 -1.424 RESID 76 (L): H 9.300 9.300 8.322 0.978 RESID 77 (P): HA 4.114 4.114 4.673 -0.559 RESID 77 (P): C 176.430 176.430 176.499 -0.069 RESID 77 (P): CA 62.080 62.080 61.563 0.517 RESID 77 (P): CB 31.220 31.220 32.627 -1.407 RESID 78 (K): N 122.800 122.800 120.430 2.370 RESID 78 (K): HA 4.062 4.062 4.349 -0.287 RESID 78 (K): C 176.590 176.590 176.690 -0.100 RESID 78 (K): CA 57.730 57.730 54.164 3.566 RESID 78 (K): CB 32.800 32.800 32.757 0.043 RESID 78 (K): H 7.790 7.790 7.845 -0.055 RESID 79 (E): N 124.540 124.540 122.071 2.469 RESID 79 (E): HA 3.689 3.689 4.347 -0.658 RESID 79 (E): C 176.300 176.300 176.378 -0.078 RESID 79 (E): CA 59.420 59.420 57.393 2.027 RESID 79 (E): CB 30.500 30.500 30.585 -0.085 RESID 79 (E): H 8.520 8.520 8.682 -0.162 RESID 80 (T): N 115.960 115.960 116.424 -0.464 RESID 80 (T): HA 4.485 4.485 4.824 -0.339 RESID 80 (T): CA 59.120 59.120 59.452 -0.332 RESID 80 (T): CB 69.330 69.330 69.722 -0.392 RESID 80 (T): H 9.070 9.070 7.919 1.151 RESID 81 (P): HA 4.070 4.070 4.302 -0.232 RESID 81 (P): C 177.860 177.860 178.241 -0.381 RESID 81 (P): CA 63.900 63.900 63.107 0.793 RESID 81 (P): CB 31.460 31.460 31.765 -0.305 RESID 82 (G): N 113.580 113.580 112.890 0.690 RESID 82 (G): C 174.870 174.870 174.309 0.561 RESID 82 (G): CA 45.140 45.140 44.982 0.158 RESID 82 (G): H 9.150 9.150 8.555 0.595 RESID 83 (Q): N 122.820 122.820 120.204 2.616 RESID 83 (Q): HA 4.159 4.159 4.401 -0.242 RESID 83 (Q): C 175.180 175.180 175.026 0.154 RESID 83 (Q): CA 56.390 56.390 55.295 1.095 RESID 83 (Q): CB 29.410 29.410 29.773 -0.363 RESID 83 (Q): H 7.960 7.960 7.561 0.399 RESID 84 (H): N 131.340 131.340 124.667 6.673 RESID 84 (H): HA 4.299 4.299 4.674 -0.375 RESID 84 (H): C 175.300 175.300 174.057 1.243 RESID 84 (H): CA 56.640 56.640 54.528 2.112 RESID 84 (H): CB 30.980 30.980 32.660 -1.680 RESID 84 (H): H 9.220 9.220 8.647 0.573 RESID 85 (F): N 130.320 130.320 125.807 4.513 RESID 85 (F): HA 4.722 4.722 4.502 0.220 RESID 85 (F): C 174.890 174.890 175.504 -0.614 RESID 85 (F): CA 54.580 54.580 55.035 -0.454 RESID 85 (F): CB 36.430 36.430 37.140 -0.710 RESID 85 (F): H 9.130 9.130 8.558 0.572 RESID 86 (E): N 126.010 126.010 124.279 1.731 RESID 86 (E): HA 4.199 4.199 4.261 -0.062 RESID 86 (E): C 177.000 177.000 177.341 -0.341 RESID 86 (E): CA 55.910 55.910 56.968 -1.058 RESID 86 (E): CB 30.620 30.620 30.365 0.255 RESID 86 (E): H 8.900 8.900 7.911 0.989 RESID 87 (G): N 108.540 108.540 108.212 0.328 RESID 87 (G): C 177.370 177.370 175.377 1.993 RESID 87 (G): CA 46.590 46.590 46.247 0.343 RESID 87 (G): H 8.610 8.610 8.713 -0.103 RESID 88 (L): N 119.830 119.830 120.588 -0.758 RESID 88 (L): HA 3.775 3.775 4.071 -0.296 RESID 88 (L): C 177.500 177.500 178.074 -0.574 RESID 88 (L): CA 57.850 57.850 57.498 0.352 RESID 88 (L): CB 40.780 40.780 42.002 -1.222 RESID 88 (L): H 8.370 8.370 8.046 0.324 RESID 89 (N): N 112.390 112.390 116.011 -3.621 RESID 89 (N): HA 4.524 4.524 4.665 -0.141 RESID 89 (N): C 175.440 175.440 175.490 -0.050 RESID 89 (N): CA 54.340 54.340 54.176 0.164 RESID 89 (N): CB 37.030 37.030 38.678 -1.649 RESID 89 (N): H 8.470 8.470 8.321 0.149 RESID 90 (M): N 117.460 117.460 117.820 -0.360 RESID 90 (M): HA 4.626 4.626 4.631 -0.005 RESID 90 (M): C 176.040 176.040 175.738 0.302 RESID 90 (M): CA 54.340 54.340 55.285 -0.945 RESID 90 (M): CB 32.550 32.550 33.666 -1.115 RESID 90 (M): H 7.460 7.460 7.253 0.207 RESID 91 (L): N 121.330 121.330 119.954 1.376 RESID 91 (L): HA 4.277 4.277 4.294 -0.017 RESID 91 (L): C 176.870 176.870 176.146 0.724 RESID 91 (L): CA 56.390 56.390 56.471 -0.081 RESID 91 (L): CB 42.480 42.480 41.935 0.545 RESID 91 (L): H 7.280 7.280 8.036 -0.756 RESID 92 (T): N 113.970 113.970 114.539 -0.569 RESID 92 (T): HA 4.582 4.582 4.471 0.111 RESID 92 (T): C 173.180 173.180 173.297 -0.117 RESID 92 (T): CA 60.390 60.390 61.705 -1.315 RESID 92 (T): CB 71.160 71.160 70.712 0.448 RESID 92 (T): H 8.110 8.110 8.121 -0.011 RESID 93 (A): N 124.650 124.650 126.473 -1.823 RESID 93 (A): HA 4.245 4.245 4.740 -0.495 RESID 93 (A): C 177.650 177.650 176.833 0.817 RESID 93 (A): CA 52.640 52.640 51.313 1.327 RESID 93 (A): CB 19.670 19.670 20.033 -0.363 RESID 93 (A): H 8.430 8.430 8.413 0.017 RESID 94 (L): N 123.150 123.150 123.268 -0.118 RESID 94 (L): HA 4.450 4.450 4.404 0.046 RESID 94 (L): C 177.420 177.420 176.899 0.521 RESID 94 (L): CA 54.940 54.940 54.578 0.362 RESID 94 (L): CB 42.480 42.480 42.968 -0.488 RESID 94 (L): H 8.450 8.450 8.484 -0.034 RESID 95 (L): N 124.390 124.390 125.376 -0.986 RESID 95 (L): HA 4.409 4.409 4.576 -0.167 RESID 95 (L): C 175.990 175.990 176.435 -0.445 RESID 95 (L): CA 55.060 55.060 55.065 -0.005 RESID 95 (L): CB 42.360 42.360 41.816 0.544 RESID 95 (L): H 8.380 8.380 8.536 -0.156 N HA C CA CB H RESID 3 (T): 1.699 0.625 ----- -0.970 1.195 0.588 RESID 4 (P): ----- 0.407 -1.157 -1.088 -0.101 ----- RESID 5 (A): -4.976 0.070 -0.225 1.120 1.219 -0.023 RESID 6 (F): -4.512 0.203 -2.720 -0.555 1.620 0.140 RESID 7 (D): -0.186 -0.119 0.866 -0.140 1.116 -0.042 RESID 8 (L): 2.494 0.615 -0.887 -0.012 1.393 0.430 RESID 9 (S): -1.905 -0.283 -1.395 0.181 -0.453 0.081 RESID 10 (Q): -6.988 0.915 -1.328 -0.370 1.520 0.407 RESID 11 (D): 1.626 -0.570 ----- 1.586 -1.730 -0.193 RESID 12 (P): ----- -0.445 -0.475 2.467 -0.230 ----- RESID 13 (D): -3.552 0.076 2.053 1.198 2.060 -0.404 RESID 14 (F): 2.570 0.187 1.653 0.073 0.180 0.541 RESID 15 (L): 2.418 -0.108 0.066 -1.153 0.062 0.079 RESID 16 (T): -0.715 -0.244 -0.841 1.114 -1.332 0.072 RESID 17 (I): 2.941 0.084 -1.121 0.861 -1.448 0.298 RESID 18 (A): 3.353 -0.090 0.772 -0.256 -0.654 -0.184 RESID 19 (I): 0.514 -0.101 -0.311 1.010 1.106 0.952 RESID 20 (R): 0.668 0.154 -0.365 -0.236 -1.209 -0.148 RESID 21 (V): -0.640 -0.387 0.480 -1.263 -1.862 -0.057 RESID 22 (S): -3.631 -0.124 -1.799 1.141 -0.162 -0.681 RESID 23 (Y): -1.582 0.128 -0.874 -0.976 -0.615 -0.294 RESID 24 (A): 0.962 0.172 -0.345 0.194 0.507 -0.522 RESID 25 (R): -4.331 0.225 -0.447 -2.553 -0.103 -0.296 RESID 26 (V): 2.130 -0.621 -0.279 -1.589 0.442 -0.086 RESID 27 (S): -2.171 -0.080 -0.730 -1.746 0.136 -0.312 RESID 28 (E): 0.881 0.088 -0.579 0.336 -0.759 -0.518 RESID 29 (F): -0.922 0.038 -1.122 0.768 0.065 -0.125 RESID 30 (D): 0.976 0.094 -0.157 0.242 0.235 -0.009 RESID 31 (V): -1.216 -0.093 -1.042 -0.234 1.356 -0.022 RESID 32 (Y): -0.311 -0.190 -1.410 0.225 1.760 0.025 RESID 33 (F): -0.615 -0.752 -1.577 -0.084 -1.049 -1.267 RESID 34 (E): -5.672 -0.466 -0.730 0.889 -1.615 -0.291 RESID 35 (G): 1.106 ----- -1.374 0.305 ----- 0.084 RESID 36 (S): 5.247 0.066 0.310 -0.579 -0.454 0.272 RESID 37 (D): -0.904 0.046 0.211 0.313 0.611 0.289 RESID 38 (F): -5.036 -0.325 -0.363 0.566 1.784 -0.603 RESID 39 (K): -1.971 -0.276 -1.849 0.734 1.801 -0.177 RESID 40 (F): -2.173 -0.353 -0.892 0.854 1.226 -0.106 RESID 41 (Y): 0.653 0.091 -1.120 0.367 1.170 -0.186 RESID 42 (A): 1.711 -0.378 -2.239 -1.019 -0.082 0.081 RESID 43 (K): 6.763 -0.872 ----- -0.795 0.869 0.077 RESID 44 (P): ----- -0.107 -2.025 0.729 1.823 ----- RESID 45 (Y): 7.261 0.564 0.991 1.134 1.819 1.665 RESID 46 (F): -1.947 0.114 -1.855 -0.832 2.500 -0.259 RESID 47 (L): 1.951 -0.254 -3.089 -0.828 2.647 -0.414 RESID 48 (R): 0.226 0.333 -0.671 -1.059 1.591 -0.121 RESID 49 (L): -5.758 -0.034 0.114 -1.006 2.868 -0.128 RESID 50 (T): -0.705 0.007 -0.002 -0.445 -0.061 0.246 RESID 51 (L): -2.504 -0.193 ----- -0.522 0.115 1.613 RESID 52 (P): ----- 0.140 -1.471 -0.517 -1.417 ----- RESID 53 (G): -0.353 ----- -2.385 0.045 ----- -0.007 RESID 54 (R): -5.863 -0.136 0.965 -0.853 1.293 -0.244 RESID 55 (I): -3.129 0.502 -0.099 -0.269 2.066 -0.341 RESID 56 (V): -7.679 0.362 -2.413 -1.388 1.297 0.329 RESID 57 (E): -2.786 -0.339 1.265 0.454 -0.721 -0.172 RESID 58 (N): -0.306 -0.106 0.064 -0.528 -0.130 -0.383 RESID 59 (G): 3.002 ----- -0.301 -0.017 ----- 1.013 RESID 60 (S): -0.771 -0.156 0.320 1.077 1.566 0.005 RESID 61 (E): 1.164 0.233 -0.130 0.111 -1.157 1.219 RESID 62 (Q): -1.206 -0.058 1.038 0.687 -0.757 0.075 RESID 63 (G): 1.027 ----- -0.475 -0.081 ----- 0.494 RESID 64 (S): -4.670 -0.183 -1.344 -0.644 0.146 -1.011 RESID 65 (Y): -4.352 -0.306 -1.068 -1.485 0.840 0.213 RESID 66 (D): 0.528 -0.208 0.305 -0.560 -2.413 -0.129 RESID 67 (A): -0.225 -0.346 0.720 -0.645 -0.370 0.079 RESID 68 (D): -0.123 -0.028 0.110 0.408 0.406 -0.245 RESID 69 (K): -2.779 -0.245 0.368 -0.250 0.737 -0.448 RESID 70 (G): 2.171 ----- 0.529 1.153 ----- 0.645 RESID 71 (I): -1.647 0.319 1.864 -0.713 0.002 -0.705 RESID 72 (F): 6.284 -0.087 -0.373 1.238 0.072 0.679 RESID 73 (T): -1.212 -0.036 0.285 0.311 -1.153 -0.469 RESID 74 (I): -0.956 -0.505 -1.891 -0.363 -0.373 0.485 RESID 75 (R): -0.499 0.215 -0.065 -0.505 -0.088 -0.365 RESID 76 (L): 2.900 -0.070 ----- -1.354 -1.424 0.978 RESID 77 (P): ----- -0.559 -0.069 0.517 -1.407 ----- RESID 78 (K): 2.370 -0.287 -0.100 3.566 0.043 -0.055 RESID 79 (E): 2.469 -0.658 -0.078 2.027 -0.085 -0.162 RESID 80 (T): -0.464 -0.339 ----- -0.332 -0.392 1.151 RESID 81 (P): ----- -0.232 -0.381 0.793 -0.305 ----- RESID 82 (G): 0.690 ----- 0.561 0.158 ----- 0.595 RESID 83 (Q): 2.616 -0.242 0.154 1.095 -0.363 0.399 RESID 84 (H): 6.673 -0.375 1.243 2.112 -1.680 0.573 RESID 85 (F): 4.513 0.220 -0.614 -0.454 -0.710 0.572 RESID 86 (E): 1.731 -0.062 -0.341 -1.058 0.255 0.989 RESID 87 (G): 0.328 ----- 1.993 0.343 ----- -0.103 RESID 88 (L): -0.758 -0.296 -0.574 0.352 -1.222 0.324 RESID 89 (N): -3.621 -0.141 -0.050 0.164 -1.649 0.149 RESID 90 (M): -0.360 -0.005 0.302 -0.945 -1.115 0.207 RESID 91 (L): 1.376 -0.017 0.724 -0.081 0.545 -0.756 RESID 92 (T): -0.569 0.111 -0.117 -1.315 0.448 -0.011 RESID 93 (A): -1.823 -0.495 0.817 1.327 -0.363 0.017 RESID 94 (L): -0.118 0.046 0.521 0.362 -0.488 -0.034 RESID 95 (L): -0.986 -0.167 -0.445 -0.005 0.544 -0.156 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 88 Average Difference: 0.289 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 101 Average Difference: 0.081 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 88 Average Difference: 0.352 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 94 Average Difference: -0.007 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 87 Average Difference: -0.170 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 88 Average Difference: -0.073 +/- 0.516 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 123.081 0.089 RESID 2 (L): HA 4.588 4.588 4.672 -0.084 RESID 2 (L): C 176.260 176.260 176.981 -0.721 RESID 2 (L): CA 53.730 53.730 54.353 -0.623 RESID 2 (L): CB 44.290 44.290 42.356 1.934 RESID 2 (L): H 8.690 8.690 8.277 0.413 RESID 3 (T): N 120.960 120.960 118.557 2.403 RESID 3 (T): HA 5.193 5.193 4.460 0.733 RESID 3 (T): CA 59.990 59.990 60.508 -0.518 RESID 3 (T): CB 69.950 69.950 68.717 1.233 RESID 3 (T): H 8.850 8.850 8.357 0.493 RESID 4 (P): HA 4.718 4.718 4.399 0.319 RESID 4 (P): C 175.870 175.870 176.714 -0.844 RESID 4 (P): CA 62.080 62.080 62.667 -0.587 RESID 4 (P): CB 31.950 31.950 32.265 -0.315 RESID 5 (A): N 122.560 122.560 122.694 -0.134 RESID 5 (A): HA 4.348 4.348 4.113 0.235 RESID 5 (A): C 176.360 176.360 176.690 -0.330 RESID 5 (A): CA 52.280 52.280 52.469 -0.189 RESID 5 (A): CB 18.880 18.880 18.890 -0.010 RESID 5 (A): H 8.400 8.400 8.200 0.200 RESID 6 (F): N 115.160 115.160 115.539 -0.379 RESID 6 (F): HA 5.537 5.537 4.017 1.520 RESID 6 (F): C 172.590 172.590 173.230 -0.640 RESID 6 (F): CA 55.430 55.430 57.692 -2.262 RESID 6 (F): CB 42.240 42.240 38.499 3.740 RESID 6 (F): H 7.740 7.740 7.810 -0.070 RESID 7 (D): N 118.960 118.960 121.637 -2.677 RESID 7 (D): HA 4.813 4.813 4.617 0.196 RESID 7 (D): C 174.530 174.530 173.806 0.724 RESID 7 (D): CA 53.370 53.370 53.066 0.304 RESID 7 (D): CB 45.380 45.380 44.594 0.786 RESID 7 (D): H 8.910 8.910 8.500 0.410 RESID 8 (L): N 123.470 123.470 120.626 2.844 RESID 8 (L): HA 5.284 5.284 4.699 0.585 RESID 8 (L): C 175.420 175.420 175.979 -0.559 RESID 8 (L): CA 53.850 53.850 53.694 0.156 RESID 8 (L): CB 45.620 45.620 44.609 1.011 RESID 8 (L): H 8.750 8.750 8.292 0.458 RESID 9 (S): N 115.920 115.920 117.952 -2.032 RESID 9 (S): HA 4.486 4.486 4.808 -0.322 RESID 9 (S): C 171.680 171.680 173.052 -1.372 RESID 9 (S): CA 57.000 57.000 57.006 -0.006 RESID 9 (S): CB 65.590 65.590 65.599 -0.009 RESID 9 (S): H 8.860 8.860 9.033 -0.173 RESID 10 (Q): N 115.230 115.230 123.611 -8.381 RESID 10 (Q): HA 5.375 5.375 4.537 0.838 RESID 10 (Q): C 172.130 172.130 173.466 -1.336 RESID 10 (Q): CA 54.270 54.270 54.809 -0.538 RESID 10 (Q): CB 32.990 32.990 31.450 1.540 RESID 10 (Q): H 8.800 8.800 8.485 0.315 RESID 11 (D): N 124.270 124.270 123.322 0.948 RESID 11 (D): HA 4.768 4.768 5.055 -0.287 RESID 11 (D): CA 52.530 52.530 51.362 1.168 RESID 11 (D): CB 42.200 42.200 42.629 -0.429 RESID 11 (D): H 8.680 8.680 8.299 0.381 RESID 12 (P): HA 4.050 4.050 4.427 -0.377 RESID 12 (P): C 175.290 175.290 175.914 -0.624 RESID 12 (P): CA 66.920 66.920 64.331 2.589 RESID 12 (P): CB 31.950 31.950 32.147 -0.197 RESID 13 (D): N 110.550 110.550 115.288 -4.738 RESID 13 (D): HA 4.632 4.632 4.639 -0.007 RESID 13 (D): C 176.480 176.480 174.248 2.232 RESID 13 (D): CA 54.940 54.940 53.708 1.232 RESID 13 (D): CB 44.410 44.410 41.989 2.421 RESID 13 (D): H 7.990 7.990 8.501 -0.511 RESID 14 (F): N 118.880 118.880 116.406 2.474 RESID 14 (F): HA 5.049 5.049 4.883 0.166 RESID 14 (F): C 174.690 174.690 173.251 1.439 RESID 14 (F): CA 57.600 57.600 57.445 0.155 RESID 14 (F): CB 42.960 42.960 43.204 -0.244 RESID 14 (F): H 8.390 8.390 7.854 0.536 RESID 15 (L): N 123.990 123.990 121.346 2.644 RESID 15 (L): HA 4.613 4.613 4.676 -0.063 RESID 15 (L): C 174.780 174.780 174.641 0.139 RESID 15 (L): CA 53.250 53.250 54.203 -0.953 RESID 15 (L): CB 45.020 45.020 44.568 0.452 RESID 15 (L): H 9.200 9.200 8.993 0.207 RESID 16 (T): N 122.960 122.960 124.271 -1.311 RESID 16 (T): HA 4.849 4.849 5.016 -0.167 RESID 16 (T): C 172.810 172.810 173.825 -1.015 RESID 16 (T): CA 62.690 62.690 61.402 1.288 RESID 16 (T): CB 69.340 69.340 70.204 -0.864 RESID 16 (T): H 9.000 9.000 8.896 0.104 RESID 17 (I): N 126.630 126.630 124.384 2.246 RESID 17 (I): HA 4.439 4.439 4.231 0.208 RESID 17 (I): C 172.580 172.580 173.879 -1.299 RESID 17 (I): CA 60.030 60.030 59.514 0.516 RESID 17 (I): CB 39.450 39.450 40.353 -0.903 RESID 17 (I): H 8.680 8.680 8.480 0.200 RESID 18 (A): N 130.190 130.190 125.622 4.568 RESID 18 (A): HA 5.215 5.215 4.780 0.435 RESID 18 (A): C 176.660 176.660 175.694 0.966 RESID 18 (A): CA 49.980 49.980 50.766 -0.786 RESID 18 (A): CB 20.570 20.570 21.568 -0.998 RESID 18 (A): H 8.490 8.490 8.269 0.221 RESID 19 (I): N 124.920 124.920 124.141 0.779 RESID 19 (I): HA 4.307 4.307 4.384 -0.077 RESID 19 (I): C 174.710 174.710 174.256 0.454 RESID 19 (I): CA 60.990 60.990 60.212 0.778 RESID 19 (I): CB 40.900 40.900 41.238 -0.338 RESID 19 (I): H 9.590 9.590 8.257 1.333 RESID 20 (R): N 128.960 128.960 129.259 -0.299 RESID 20 (R): HA 4.642 4.642 4.643 -0.001 RESID 20 (R): C 174.890 174.890 175.003 -0.113 RESID 20 (R): CA 56.030 56.030 55.444 0.585 RESID 20 (R): CB 29.530 29.530 31.320 -1.790 RESID 20 (R): H 8.600 8.600 8.690 -0.090 RESID 21 (V): N 120.400 120.400 121.121 -0.721 RESID 21 (V): HA 4.010 4.010 4.581 -0.571 RESID 21 (V): C 174.950 174.950 173.507 1.443 RESID 21 (V): CA 59.420 59.420 61.584 -2.164 RESID 21 (V): CB 33.280 33.280 35.192 -1.912 RESID 21 (V): H 8.020 8.020 7.914 0.106 RESID 22 (S): N 118.050 118.050 119.397 -1.347 RESID 22 (S): HA 4.540 4.540 4.741 -0.201 RESID 22 (S): C 174.110 174.110 175.573 -1.463 RESID 22 (S): CA 59.540 59.540 59.114 0.426 RESID 22 (S): CB 63.600 63.600 64.260 -0.659 RESID 22 (S): H 7.770 7.770 8.677 -0.907 RESID 23 (Y): N 120.870 120.870 120.980 -0.110 RESID 23 (Y): HA 4.493 4.493 4.493 -0.000 RESID 23 (Y): C 175.310 175.310 174.945 0.365 RESID 23 (Y): CA 58.210 58.210 57.782 0.428 RESID 23 (Y): CB 37.880 37.880 37.853 0.027 RESID 23 (Y): H 8.300 8.300 8.218 0.082 RESID 24 (A): N 122.670 122.670 122.421 0.249 RESID 24 (A): HA 4.303 4.303 4.152 0.151 RESID 24 (A): C 177.160 177.160 178.090 -0.930 RESID 24 (A): CA 52.520 52.520 53.328 -0.807 RESID 24 (A): CB 19.730 19.730 18.528 1.202 RESID 24 (A): H 7.910 7.910 7.934 -0.024 RESID 25 (R): N 119.060 119.060 122.983 -3.923 RESID 25 (R): HA 4.346 4.346 4.203 0.143 RESID 25 (R): C 175.830 175.830 176.657 -0.827 RESID 25 (R): CA 55.550 55.550 57.708 -2.158 RESID 25 (R): CB 30.500 30.500 30.541 -0.041 RESID 25 (R): H 8.220 8.220 8.391 -0.171 RESID 26 (V): N 118.660 118.660 118.297 0.363 RESID 26 (V): HA 3.454 3.454 3.942 -0.488 RESID 26 (V): C 175.700 175.700 175.645 0.055 RESID 26 (V): CA 61.960 61.960 63.345 -1.385 RESID 26 (V): CB 32.800 32.800 32.301 0.499 RESID 26 (V): H 7.650 7.650 7.791 -0.141 RESID 27 (S): N 116.090 116.090 120.120 -4.030 RESID 27 (S): HA 4.183 4.183 4.191 -0.008 RESID 27 (S): C 173.750 173.750 174.881 -1.131 RESID 27 (S): CA 58.570 58.570 60.149 -1.579 RESID 27 (S): CB 63.530 63.530 63.756 -0.226 RESID 27 (S): H 8.180 8.180 8.370 -0.190 RESID 28 (E): N 120.070 120.070 120.038 0.032 RESID 28 (E): HA 4.203 4.203 3.898 0.305 RESID 28 (E): C 174.790 174.790 175.180 -0.390 RESID 28 (E): CA 55.550 55.550 55.365 0.185 RESID 28 (E): CB 30.620 30.620 31.140 -0.520 RESID 28 (E): H 7.400 7.400 7.737 -0.337 RESID 29 (F): N 120.340 120.340 120.031 0.309 RESID 29 (F): HA 4.487 4.487 4.753 -0.266 RESID 29 (F): C 174.580 174.580 175.483 -0.903 RESID 29 (F): CA 55.790 55.790 54.794 0.996 RESID 29 (F): CB 39.690 39.690 40.431 -0.741 RESID 29 (F): H 7.820 7.820 7.651 0.169 RESID 30 (D): N 123.670 123.670 122.225 1.445 RESID 30 (D): HA 4.817 4.817 4.808 0.009 RESID 30 (D): C 174.040 174.040 174.206 -0.166 RESID 30 (D): CA 53.850 53.850 53.767 0.083 RESID 30 (D): CB 43.450 43.450 43.296 0.154 RESID 30 (D): H 8.420 8.420 8.541 -0.121 RESID 31 (V): N 123.010 123.010 122.762 0.248 RESID 31 (V): HA 4.768 4.768 4.720 0.048 RESID 31 (V): C 173.980 173.980 174.877 -0.897 RESID 31 (V): CA 60.510 60.510 61.237 -0.727 RESID 31 (V): CB 34.730 34.730 33.556 1.174 RESID 31 (V): H 8.270 8.270 8.316 -0.046 RESID 32 (Y): N 127.340 127.340 126.869 0.471 RESID 32 (Y): HA 4.624 4.624 4.867 -0.243 RESID 32 (Y): C 172.990 172.990 174.492 -1.502 RESID 32 (Y): CA 56.520 56.520 56.551 -0.031 RESID 32 (Y): CB 41.870 41.870 40.788 1.082 RESID 32 (Y): H 8.920 8.920 8.759 0.161 RESID 33 (F): N 121.160 121.160 121.700 -0.540 RESID 33 (F): HA 5.106 5.106 5.885 -0.779 RESID 33 (F): C 173.100 173.100 174.730 -1.630 RESID 33 (F): CA 55.310 55.310 55.564 -0.254 RESID 33 (F): CB 40.420 40.420 41.685 -1.265 RESID 33 (F): H 7.510 7.510 8.713 -1.203 RESID 34 (E): N 120.460 120.460 124.938 -4.478 RESID 34 (E): HA 4.099 4.099 4.763 -0.664 RESID 34 (E): C 175.700 175.700 177.064 -1.364 RESID 34 (E): CA 56.640 56.640 55.613 1.027 RESID 34 (E): CB 31.340 31.340 33.011 -1.671 RESID 34 (E): H 8.190 8.190 9.077 -0.887 RESID 35 (G): N 117.400 117.400 116.974 0.426 RESID 35 (G): C 173.120 173.120 174.664 -1.544 RESID 35 (G): CA 47.680 47.680 46.563 1.117 RESID 35 (G): H 9.240 9.240 8.855 0.385 RESID 36 (S): N 122.510 122.510 109.655 12.855 RESID 36 (S): HA 4.795 4.795 3.946 0.849 RESID 36 (S): C 172.680 172.680 173.388 -0.708 RESID 36 (S): CA 57.360 57.360 59.674 -2.314 RESID 36 (S): CB 64.500 64.500 62.566 1.934 RESID 36 (S): H 8.930 8.930 8.859 0.071 RESID 37 (D): N 123.120 123.120 121.620 1.500 RESID 37 (D): HA 5.192 5.192 4.951 0.241 RESID 37 (D): C 174.170 174.170 174.217 -0.047 RESID 37 (D): CA 54.340 54.340 53.603 0.737 RESID 37 (D): CB 43.810 43.810 42.163 1.647 RESID 37 (D): H 8.600 8.600 7.784 0.816 RESID 38 (F): N 122.850 122.850 128.584 -5.734 RESID 38 (F): HA 5.053 5.053 5.629 -0.576 RESID 38 (F): C 172.810 172.810 173.155 -0.345 RESID 38 (F): CA 57.000 57.000 56.242 0.758 RESID 38 (F): CB 43.080 43.080 42.194 0.886 RESID 38 (F): H 8.340 8.340 8.853 -0.513 RESID 39 (K): N 126.630 126.630 128.417 -1.787 RESID 39 (K): HA 4.816 4.816 4.855 -0.039 RESID 39 (K): C 172.540 172.540 174.182 -1.642 RESID 39 (K): CA 54.890 54.890 54.540 0.350 RESID 39 (K): CB 36.790 36.790 35.145 1.645 RESID 39 (K): H 8.690 8.690 8.767 -0.077 RESID 40 (F): N 123.910 123.910 126.043 -2.133 RESID 40 (F): HA 4.923 4.923 5.312 -0.389 RESID 40 (F): C 171.900 171.900 173.144 -1.244 RESID 40 (F): CA 55.910 55.910 54.826 1.084 RESID 40 (F): CB 43.450 43.450 42.528 0.922 RESID 40 (F): H 8.750 8.750 9.042 -0.292 RESID 41 (Y): N 126.490 126.490 128.086 -1.596 RESID 41 (Y): HA 4.958 4.958 4.792 0.166 RESID 41 (Y): C 173.070 173.070 174.051 -0.981 RESID 41 (Y): CA 55.670 55.670 55.691 -0.021 RESID 41 (Y): CB 41.510 41.510 38.666 2.844 RESID 41 (Y): H 8.450 8.450 8.628 -0.178 RESID 42 (A): N 129.720 129.720 126.216 3.504 RESID 42 (A): HA 4.024 4.024 4.770 -0.746 RESID 42 (A): C 174.350 174.350 175.730 -1.380 RESID 42 (A): CA 51.190 51.190 50.408 0.782 RESID 42 (A): CB 20.330 20.330 20.954 -0.624 RESID 42 (A): H 7.970 7.970 8.364 -0.394 RESID 43 (K): N 124.250 124.250 121.844 2.406 RESID 43 (K): HA 3.634 3.634 3.909 -0.275 RESID 43 (K): CA 56.260 56.260 57.482 -1.222 RESID 43 (K): CB 32.860 32.860 29.135 3.725 RESID 43 (K): H 7.850 7.850 8.464 -0.614 RESID 44 (P): HA 4.487 4.487 3.974 0.513 RESID 44 (P): C 173.980 173.980 175.956 -1.976 RESID 44 (P): CA 64.380 64.380 64.329 0.051 RESID 44 (P): CB 34.010 34.010 31.468 2.542 RESID 45 (Y): N 126.840 126.840 117.051 9.789 RESID 45 (Y): HA 5.274 5.274 3.934 1.340 RESID 45 (Y): C 175.290 175.290 174.189 1.101 RESID 45 (Y): CA 58.330 58.330 57.378 0.952 RESID 45 (Y): CB 40.300 40.300 37.636 2.664 RESID 45 (Y): H 9.360 9.360 7.147 2.213 RESID 46 (F): N 121.470 121.470 120.821 0.649 RESID 46 (F): HA 5.422 5.422 5.465 -0.043 RESID 46 (F): C 173.180 173.180 175.036 -1.856 RESID 46 (F): CA 56.520 56.520 55.676 0.844 RESID 46 (F): CB 43.930 43.930 41.391 2.539 RESID 46 (F): H 8.870 8.870 8.171 0.699 RESID 47 (L): N 129.700 129.700 126.060 3.640 RESID 47 (L): HA 4.565 4.565 4.792 -0.227 RESID 47 (L): C 171.770 171.770 175.109 -3.339 RESID 47 (L): CA 53.130 53.130 54.041 -0.911 RESID 47 (L): CB 47.560 47.560 45.370 2.190 RESID 47 (L): H 8.850 8.850 9.345 -0.495 RESID 48 (R): N 127.760 127.760 127.696 0.064 RESID 48 (R): HA 5.283 5.283 5.007 0.276 RESID 48 (R): C 174.090 174.090 174.734 -0.644 RESID 48 (R): CA 54.100 54.100 55.211 -1.111 RESID 48 (R): CB 33.160 33.160 31.165 1.995 RESID 48 (R): H 8.620 8.620 8.730 -0.110 RESID 49 (L): N 122.890 122.890 129.345 -6.455 RESID 49 (L): HA 4.855 4.855 4.800 0.055 RESID 49 (L): C 175.880 175.880 175.657 0.223 RESID 49 (L): CA 52.880 52.880 54.022 -1.142 RESID 49 (L): CB 47.800 47.800 45.573 2.227 RESID 49 (L): H 8.970 8.970 9.235 -0.265 RESID 50 (T): N 118.610 118.610 119.379 -0.769 RESID 50 (T): HA 4.862 4.862 4.850 0.012 RESID 50 (T): C 174.610 174.610 174.410 0.200 RESID 50 (T): CA 61.110 61.110 61.434 -0.324 RESID 50 (T): CB 69.220 69.220 68.930 0.290 RESID 50 (T): H 8.670 8.670 8.427 0.243 RESID 51 (L): N 126.300 126.300 128.227 -1.927 RESID 51 (L): HA 4.302 4.302 4.266 0.036 RESID 51 (L): CA 52.650 52.650 53.837 -1.187 RESID 51 (L): CB 41.950 41.950 40.977 0.973 RESID 51 (L): H 9.540 9.540 8.231 1.309 RESID 52 (P): HA 4.401 4.401 4.134 0.267 RESID 52 (P): C 174.240 174.240 176.527 -2.287 RESID 52 (P): CA 62.690 62.690 64.078 -1.388 RESID 52 (P): CB 30.620 30.620 31.969 -1.349 RESID 53 (G): N 105.990 105.990 105.002 0.988 RESID 53 (G): C 170.520 170.520 172.895 -2.375 RESID 53 (G): CA 43.450 43.450 43.288 0.162 RESID 53 (G): H 6.550 6.550 6.311 0.239 RESID 54 (R): N 115.660 115.660 119.543 -3.883 RESID 54 (R): HA 4.347 4.347 4.694 -0.347 RESID 54 (R): C 176.940 176.940 175.014 1.926 RESID 54 (R): CA 55.890 55.890 55.157 0.733 RESID 54 (R): CB 32.310 32.310 33.781 -1.471 RESID 54 (R): H 8.210 8.210 8.402 -0.192 RESID 55 (I): N 118.910 118.910 124.474 -5.564 RESID 55 (I): HA 5.003 5.003 4.624 0.379 RESID 55 (I): C 175.310 175.310 175.386 -0.076 RESID 55 (I): CA 58.500 58.500 58.970 -0.470 RESID 55 (I): CB 40.950 40.950 38.954 1.996 RESID 55 (I): H 8.640 8.640 8.697 -0.057 RESID 56 (V): N 118.140 118.140 126.342 -8.202 RESID 56 (V): HA 4.438 4.438 4.075 0.363 RESID 56 (V): C 172.920 172.920 175.232 -2.312 RESID 56 (V): CA 60.510 60.510 62.001 -1.491 RESID 56 (V): CB 34.850 34.850 33.251 1.599 RESID 56 (V): H 8.330 8.330 7.947 0.383 RESID 57 (E): N 123.300 123.300 126.504 -3.204 RESID 57 (E): HA 4.358 4.358 4.961 -0.603 RESID 57 (E): C 176.350 176.350 175.162 1.188 RESID 57 (E): CA 55.890 55.890 55.505 0.384 RESID 57 (E): CB 29.880 29.880 31.017 -1.137 RESID 57 (E): H 8.380 8.380 8.630 -0.249 RESID 58 (N): N 121.570 121.570 122.686 -1.116 RESID 58 (N): HA 4.764 4.764 4.825 -0.061 RESID 58 (N): C 176.120 176.120 175.284 0.836 RESID 58 (N): CA 52.760 52.760 54.068 -1.308 RESID 58 (N): CB 38.970 38.970 38.773 0.197 RESID 58 (N): H 8.360 8.360 9.023 -0.663 RESID 59 (G): N 112.050 112.050 108.789 3.261 RESID 59 (G): C 174.840 174.840 175.152 -0.312 RESID 59 (G): CA 45.380 45.380 45.693 -0.313 RESID 59 (G): H 9.350 9.350 8.592 0.758 RESID 60 (S): N 115.430 115.430 116.756 -1.326 RESID 60 (S): HA 4.536 4.536 4.696 -0.160 RESID 60 (S): C 174.140 174.140 174.316 -0.176 RESID 60 (S): CA 58.810 58.810 57.875 0.935 RESID 60 (S): CB 64.140 64.140 63.320 0.820 RESID 60 (S): H 8.350 8.350 8.464 -0.114 RESID 61 (E): N 122.950 122.950 121.069 1.881 RESID 61 (E): HA 4.525 4.525 4.504 0.021 RESID 61 (E): C 175.550 175.550 176.016 -0.466 RESID 61 (E): CA 56.520 56.520 55.252 1.268 RESID 61 (E): CB 29.530 29.530 30.905 -1.375 RESID 61 (E): H 8.910 8.910 7.451 1.459 RESID 62 (Q): N 120.280 120.280 118.545 1.735 RESID 62 (Q): HA 4.601 4.601 4.634 -0.033 RESID 62 (Q): C 175.700 175.700 174.369 1.331 RESID 62 (Q): CA 55.430 55.430 55.503 -0.073 RESID 62 (Q): CB 31.340 31.340 33.126 -1.786 RESID 62 (Q): H 8.310 8.310 8.283 0.027 RESID 63 (G): N 111.400 111.400 108.883 2.517 RESID 63 (G): C 172.550 172.550 172.822 -0.272 RESID 63 (G): CA 44.690 44.690 44.950 -0.260 RESID 63 (G): H 8.880 8.880 8.158 0.722 RESID 64 (S): N 115.080 115.080 114.647 0.433 RESID 64 (S): HA 4.629 4.629 4.732 -0.103 RESID 64 (S): C 171.770 171.770 172.445 -0.675 RESID 64 (S): CA 57.120 57.120 58.024 -0.904 RESID 64 (S): CB 65.230 65.230 65.459 -0.229 RESID 64 (S): H 8.280 8.280 9.044 -0.764 RESID 65 (Y): N 124.640 124.640 126.699 -2.059 RESID 65 (Y): HA 5.198 5.198 5.738 -0.540 RESID 65 (Y): C 173.640 173.640 174.671 -1.031 RESID 65 (Y): CA 55.670 55.670 56.869 -1.199 RESID 65 (Y): CB 40.900 40.900 41.786 -0.886 RESID 65 (Y): H 8.980 8.980 8.632 0.348 RESID 66 (D): N 128.570 128.570 126.439 2.131 RESID 66 (D): HA 4.532 4.532 4.669 -0.137 RESID 66 (D): C 175.340 175.340 174.847 0.493 RESID 66 (D): CA 51.800 51.800 52.900 -1.100 RESID 66 (D): CB 41.510 41.510 43.798 -2.288 RESID 66 (D): H 8.000 8.000 8.083 -0.083 RESID 67 (A): N 127.520 127.520 129.172 -1.652 RESID 67 (A): HA 3.597 3.597 3.991 -0.394 RESID 67 (A): C 178.770 178.770 177.801 0.969 RESID 67 (A): CA 53.850 53.850 54.269 -0.419 RESID 67 (A): CB 18.640 18.640 18.978 -0.338 RESID 67 (A): H 8.460 8.460 8.473 -0.013 RESID 68 (D): N 117.850 117.850 118.194 -0.344 RESID 68 (D): HA 4.340 4.340 4.420 -0.080 RESID 68 (D): C 177.780 177.780 177.605 0.175 RESID 68 (D): CA 56.760 56.760 56.412 0.348 RESID 68 (D): CB 40.900 40.900 40.314 0.586 RESID 68 (D): H 7.980 7.980 8.603 -0.623 RESID 69 (K): N 115.790 115.790 118.112 -2.322 RESID 69 (K): HA 4.119 4.119 4.294 -0.175 RESID 69 (K): C 177.130 177.130 176.361 0.769 RESID 69 (K): CA 56.150 56.150 56.210 -0.060 RESID 69 (K): CB 34.010 34.010 33.816 0.194 RESID 69 (K): H 7.390 7.390 7.762 -0.372 RESID 70 (G): N 110.040 110.040 107.508 2.532 RESID 70 (G): C 174.040 174.040 173.699 0.341 RESID 70 (G): CA 46.830 46.830 45.533 1.297 RESID 70 (G): H 8.030 8.030 7.914 0.116 RESID 71 (I): N 115.810 115.810 119.328 -3.518 RESID 71 (I): HA 4.861 4.861 4.647 0.214 RESID 71 (I): C 175.520 175.520 174.108 1.412 RESID 71 (I): CA 59.420 59.420 60.535 -1.115 RESID 71 (I): CB 42.240 42.240 40.965 1.275 RESID 71 (I): H 6.990 6.990 7.745 -0.755 RESID 72 (F): N 132.630 132.630 130.172 2.458 RESID 72 (F): HA 5.377 5.377 5.577 -0.200 RESID 72 (F): C 173.310 173.310 173.969 -0.659 RESID 72 (F): CA 56.150 56.150 54.795 1.355 RESID 72 (F): CB 41.630 41.630 40.930 0.700 RESID 72 (F): H 9.720 9.720 9.241 0.479 RESID 73 (T): N 124.190 124.190 124.727 -0.537 RESID 73 (T): HA 5.047 5.047 4.867 0.180 RESID 73 (T): C 172.660 172.660 172.740 -0.080 RESID 73 (T): CA 61.480 61.480 61.244 0.236 RESID 73 (T): CB 69.950 69.950 71.075 -1.125 RESID 73 (T): H 8.610 8.610 9.334 -0.724 RESID 74 (I): N 125.780 125.780 123.080 2.700 RESID 74 (I): HA 4.557 4.557 5.145 -0.588 RESID 74 (I): C 171.480 171.480 173.530 -2.050 RESID 74 (I): CA 59.060 59.060 58.844 0.216 RESID 74 (I): CB 41.510 41.510 42.782 -1.272 RESID 74 (I): H 8.850 8.850 8.497 0.353 RESID 75 (R): N 127.330 127.330 123.877 3.453 RESID 75 (R): HA 4.859 4.859 4.913 -0.054 RESID 75 (R): C 174.790 174.790 174.502 0.288 RESID 75 (R): CA 54.460 54.460 54.800 -0.340 RESID 75 (R): CB 31.460 31.460 33.445 -1.985 RESID 75 (R): H 8.320 8.320 8.887 -0.567 RESID 76 (L): N 125.120 125.120 121.160 3.960 RESID 76 (L): HA 4.819 4.819 4.833 -0.014 RESID 76 (L): CA 50.530 50.530 52.131 -1.601 RESID 76 (L): CB 43.070 43.070 45.011 -1.941 RESID 76 (L): H 9.300 9.300 8.264 1.036 RESID 77 (P): HA 4.114 4.114 4.615 -0.501 RESID 77 (P): C 176.430 176.430 176.408 0.022 RESID 77 (P): CA 62.080 62.080 61.721 0.359 RESID 77 (P): CB 31.220 31.220 32.643 -1.423 RESID 78 (K): N 122.800 122.800 119.704 3.096 RESID 78 (K): HA 4.062 4.062 4.480 -0.418 RESID 78 (K): C 176.590 176.590 176.605 -0.015 RESID 78 (K): CA 57.730 57.730 53.264 4.466 RESID 78 (K): CB 32.800 32.800 33.164 -0.364 RESID 78 (K): H 7.790 7.790 7.636 0.154 RESID 79 (E): N 124.540 124.540 122.716 1.824 RESID 79 (E): HA 3.689 3.689 4.262 -0.573 RESID 79 (E): C 176.300 176.300 175.816 0.484 RESID 79 (E): CA 59.420 59.420 57.261 2.159 RESID 79 (E): CB 30.500 30.500 30.310 0.190 RESID 79 (E): H 8.520 8.520 8.699 -0.179 RESID 80 (T): N 115.960 115.960 116.228 -0.268 RESID 80 (T): HA 4.485 4.485 4.676 -0.191 RESID 80 (T): CA 59.120 59.120 60.119 -0.999 RESID 80 (T): CB 69.330 69.330 70.289 -0.959 RESID 80 (T): H 9.070 9.070 7.675 1.395 RESID 81 (P): HA 4.070 4.070 4.277 -0.207 RESID 81 (P): C 177.860 177.860 178.389 -0.529 RESID 81 (P): CA 63.900 63.900 62.962 0.938 RESID 81 (P): CB 31.460 31.460 31.962 -0.502 RESID 82 (G): N 113.580 113.580 110.761 2.819 RESID 82 (G): C 174.870 174.870 174.158 0.712 RESID 82 (G): CA 45.140 45.140 44.966 0.174 RESID 82 (G): H 9.150 9.150 8.345 0.805 RESID 83 (Q): N 122.820 122.820 120.471 2.349 RESID 83 (Q): HA 4.159 4.159 4.318 -0.159 RESID 83 (Q): C 175.180 175.180 175.033 0.147 RESID 83 (Q): CA 56.390 56.390 55.446 0.944 RESID 83 (Q): CB 29.410 29.410 29.852 -0.442 RESID 83 (Q): H 7.960 7.960 7.523 0.437 RESID 84 (H): N 131.340 131.340 126.326 5.014 RESID 84 (H): HA 4.299 4.299 4.789 -0.490 RESID 84 (H): C 175.300 175.300 173.865 1.435 RESID 84 (H): CA 56.640 56.640 54.361 2.279 RESID 84 (H): CB 30.980 30.980 32.560 -1.580 RESID 84 (H): H 9.220 9.220 8.671 0.549 RESID 85 (F): N 130.320 130.320 126.450 3.870 RESID 85 (F): HA 4.722 4.722 4.423 0.299 RESID 85 (F): C 174.890 174.890 175.299 -0.409 RESID 85 (F): CA 54.580 54.580 55.415 -0.835 RESID 85 (F): CB 36.430 36.430 37.371 -0.941 RESID 85 (F): H 9.130 9.130 8.852 0.278 RESID 86 (E): N 126.010 126.010 123.075 2.935 RESID 86 (E): HA 4.199 4.199 4.094 0.105 RESID 86 (E): C 177.000 177.000 177.182 -0.182 RESID 86 (E): CA 55.910 55.910 56.666 -0.756 RESID 86 (E): CB 30.620 30.620 30.513 0.107 RESID 86 (E): H 8.900 8.900 7.656 1.244 RESID 87 (G): N 108.540 108.540 107.664 0.876 RESID 87 (G): C 177.370 177.370 175.538 1.832 RESID 87 (G): CA 46.590 46.590 46.051 0.539 RESID 87 (G): H 8.610 8.610 8.766 -0.156 RESID 88 (L): N 119.830 119.830 120.073 -0.243 RESID 88 (L): HA 3.775 3.775 4.016 -0.241 RESID 88 (L): C 177.500 177.500 178.352 -0.852 RESID 88 (L): CA 57.850 57.850 57.567 0.283 RESID 88 (L): CB 40.780 40.780 41.905 -1.125 RESID 88 (L): H 8.370 8.370 7.895 0.475 RESID 89 (N): N 112.390 112.390 115.024 -2.634 RESID 89 (N): HA 4.524 4.524 4.612 -0.088 RESID 89 (N): C 175.440 175.440 175.236 0.204 RESID 89 (N): CA 54.340 54.340 54.002 0.338 RESID 89 (N): CB 37.030 37.030 38.391 -1.361 RESID 89 (N): H 8.470 8.470 8.235 0.235 RESID 90 (M): N 117.460 117.460 117.001 0.459 RESID 90 (M): HA 4.626 4.626 4.499 0.127 RESID 90 (M): C 176.040 176.040 176.797 -0.757 RESID 90 (M): CA 54.340 54.340 55.605 -1.265 RESID 90 (M): CB 32.550 32.550 34.384 -1.834 RESID 90 (M): H 7.460 7.460 7.439 0.021 RESID 91 (L): N 121.330 121.330 120.323 1.007 RESID 91 (L): HA 4.277 4.277 4.211 0.066 RESID 91 (L): C 176.870 176.870 176.274 0.596 RESID 91 (L): CA 56.390 56.390 56.366 0.024 RESID 91 (L): CB 42.480 42.480 42.318 0.162 RESID 91 (L): H 7.280 7.280 8.058 -0.778 RESID 92 (T): N 113.970 113.970 111.823 2.147 RESID 92 (T): HA 4.582 4.582 4.505 0.077 RESID 92 (T): C 173.180 173.180 173.091 0.089 RESID 92 (T): CA 60.390 60.390 60.105 0.285 RESID 92 (T): CB 71.160 71.160 71.013 0.147 RESID 92 (T): H 8.110 8.110 8.038 0.072 RESID 93 (A): N 124.650 124.650 124.684 -0.034 RESID 93 (A): HA 4.245 4.245 4.723 -0.478 RESID 93 (A): C 177.650 177.650 177.467 0.183 RESID 93 (A): CA 52.640 52.640 51.395 1.245 RESID 93 (A): CB 19.670 19.670 19.832 -0.162 RESID 93 (A): H 8.430 8.430 8.308 0.122 RESID 94 (L): N 123.150 123.150 121.496 1.654 RESID 94 (L): HA 4.450 4.450 4.741 -0.291 RESID 94 (L): C 177.420 177.420 176.337 1.083 RESID 94 (L): CA 54.940 54.940 54.024 0.916 RESID 94 (L): CB 42.480 42.480 42.960 -0.480 RESID 94 (L): H 8.450 8.450 8.317 0.133 RESID 95 (L): N 124.390 124.390 125.270 -0.880 RESID 95 (L): HA 4.409 4.409 4.641 -0.232 RESID 95 (L): C 175.990 175.990 176.809 -0.819 RESID 95 (L): CA 55.060 55.060 54.868 0.192 RESID 95 (L): CB 42.360 42.360 41.749 0.611 RESID 95 (L): H 8.380 8.380 8.551 -0.171 N HA C CA CB H RESID 3 (T): 2.403 0.733 ----- -0.518 1.233 0.493 RESID 4 (P): ----- 0.319 -0.844 -0.587 -0.315 ----- RESID 5 (A): -0.134 0.235 -0.330 -0.189 -0.010 0.200 RESID 6 (F): -0.379 1.520 -0.640 -2.262 3.740 -0.070 RESID 7 (D): -2.677 0.196 0.724 0.304 0.786 0.410 RESID 8 (L): 2.844 0.585 -0.559 0.156 1.011 0.458 RESID 9 (S): -2.032 -0.322 -1.372 -0.006 -0.009 -0.173 RESID 10 (Q): -8.381 0.838 -1.336 -0.538 1.540 0.315 RESID 11 (D): 0.948 -0.287 ----- 1.168 -0.429 0.381 RESID 12 (P): ----- -0.377 -0.624 2.589 -0.197 ----- RESID 13 (D): -4.738 -0.007 2.232 1.232 2.421 -0.511 RESID 14 (F): 2.474 0.166 1.439 0.155 -0.244 0.536 RESID 15 (L): 2.644 -0.063 0.139 -0.953 0.452 0.207 RESID 16 (T): -1.311 -0.167 -1.015 1.288 -0.864 0.104 RESID 17 (I): 2.246 0.208 -1.299 0.516 -0.903 0.200 RESID 18 (A): 4.568 0.435 0.966 -0.786 -0.998 0.221 RESID 19 (I): 0.779 -0.077 0.454 0.778 -0.338 1.333 RESID 20 (R): -0.299 -0.001 -0.113 0.585 -1.790 -0.090 RESID 21 (V): -0.721 -0.571 1.443 -2.164 -1.912 0.106 RESID 22 (S): -1.347 -0.201 -1.463 0.426 -0.659 -0.907 RESID 23 (Y): -0.110 -0.000 0.365 0.428 0.027 0.082 RESID 24 (A): 0.249 0.151 -0.930 -0.807 1.202 -0.024 RESID 25 (R): -3.923 0.143 -0.827 -2.158 -0.041 -0.171 RESID 26 (V): 0.363 -0.488 0.055 -1.385 0.499 -0.141 RESID 27 (S): -4.030 -0.008 -1.131 -1.579 -0.226 -0.190 RESID 28 (E): 0.032 0.305 -0.390 0.185 -0.520 -0.337 RESID 29 (F): 0.309 -0.266 -0.903 0.996 -0.741 0.169 RESID 30 (D): 1.445 0.009 -0.166 0.083 0.154 -0.121 RESID 31 (V): 0.248 0.048 -0.897 -0.727 1.174 -0.046 RESID 32 (Y): 0.471 -0.243 -1.502 -0.031 1.082 0.161 RESID 33 (F): -0.540 -0.779 -1.630 -0.254 -1.265 -1.203 RESID 34 (E): -4.478 -0.664 -1.364 1.027 -1.671 -0.887 RESID 35 (G): 0.426 ----- -1.544 1.117 ----- 0.385 RESID 36 (S): 12.855 0.849 -0.708 -2.314 1.934 0.071 RESID 37 (D): 1.500 0.241 -0.047 0.737 1.647 0.816 RESID 38 (F): -5.734 -0.576 -0.345 0.758 0.886 -0.513 RESID 39 (K): -1.787 -0.039 -1.642 0.350 1.645 -0.077 RESID 40 (F): -2.133 -0.389 -1.244 1.084 0.922 -0.292 RESID 41 (Y): -1.596 0.166 -0.981 -0.021 2.844 -0.178 RESID 42 (A): 3.504 -0.746 -1.380 0.782 -0.624 -0.394 RESID 43 (K): 2.406 -0.275 ----- -1.222 3.725 -0.614 RESID 44 (P): ----- 0.513 -1.976 0.051 2.542 ----- RESID 45 (Y): 9.789 1.340 1.101 0.952 2.664 2.213 RESID 46 (F): 0.649 -0.043 -1.856 0.844 2.539 0.699 RESID 47 (L): 3.640 -0.227 -3.339 -0.911 2.190 -0.495 RESID 48 (R): 0.064 0.276 -0.644 -1.111 1.995 -0.110 RESID 49 (L): -6.455 0.055 0.223 -1.142 2.227 -0.265 RESID 50 (T): -0.769 0.012 0.200 -0.324 0.290 0.243 RESID 51 (L): -1.927 0.036 ----- -1.187 0.973 1.309 RESID 52 (P): ----- 0.267 -2.287 -1.388 -1.349 ----- RESID 53 (G): 0.988 ----- -2.375 0.162 ----- 0.239 RESID 54 (R): -3.883 -0.347 1.926 0.733 -1.471 -0.192 RESID 55 (I): -5.564 0.379 -0.076 -0.470 1.996 -0.057 RESID 56 (V): -8.202 0.363 -2.312 -1.491 1.599 0.383 RESID 57 (E): -3.204 -0.603 1.188 0.384 -1.137 -0.249 RESID 58 (N): -1.116 -0.061 0.836 -1.308 0.197 -0.663 RESID 59 (G): 3.261 ----- -0.312 -0.313 ----- 0.758 RESID 60 (S): -1.326 -0.160 -0.176 0.935 0.820 -0.114 RESID 61 (E): 1.881 0.021 -0.466 1.268 -1.375 1.459 RESID 62 (Q): 1.735 -0.033 1.331 -0.073 -1.786 0.027 RESID 63 (G): 2.517 ----- -0.272 -0.260 ----- 0.722 RESID 64 (S): 0.433 -0.103 -0.675 -0.904 -0.229 -0.764 RESID 65 (Y): -2.059 -0.540 -1.031 -1.199 -0.886 0.348 RESID 66 (D): 2.131 -0.137 0.493 -1.100 -2.288 -0.083 RESID 67 (A): -1.652 -0.394 0.969 -0.419 -0.338 -0.013 RESID 68 (D): -0.344 -0.080 0.175 0.348 0.586 -0.623 RESID 69 (K): -2.322 -0.175 0.769 -0.060 0.194 -0.372 RESID 70 (G): 2.532 ----- 0.341 1.297 ----- 0.116 RESID 71 (I): -3.518 0.214 1.412 -1.115 1.275 -0.755 RESID 72 (F): 2.458 -0.200 -0.659 1.355 0.700 0.479 RESID 73 (T): -0.537 0.180 -0.080 0.236 -1.125 -0.724 RESID 74 (I): 2.700 -0.588 -2.050 0.216 -1.272 0.353 RESID 75 (R): 3.453 -0.054 0.288 -0.340 -1.985 -0.567 RESID 76 (L): 3.960 -0.014 ----- -1.601 -1.941 1.036 RESID 77 (P): ----- -0.501 0.022 0.359 -1.423 ----- RESID 78 (K): 3.096 -0.418 -0.015 4.466 -0.364 0.154 RESID 79 (E): 1.824 -0.573 0.484 2.159 0.190 -0.179 RESID 80 (T): -0.268 -0.191 ----- -0.999 -0.959 1.395 RESID 81 (P): ----- -0.207 -0.529 0.938 -0.502 ----- RESID 82 (G): 2.819 ----- 0.712 0.174 ----- 0.805 RESID 83 (Q): 2.349 -0.159 0.147 0.944 -0.442 0.437 RESID 84 (H): 5.014 -0.490 1.435 2.279 -1.580 0.549 RESID 85 (F): 3.870 0.299 -0.409 -0.835 -0.941 0.278 RESID 86 (E): 2.935 0.105 -0.182 -0.756 0.107 1.244 RESID 87 (G): 0.876 ----- 1.832 0.539 ----- -0.156 RESID 88 (L): -0.243 -0.241 -0.852 0.283 -1.125 0.475 RESID 89 (N): -2.634 -0.088 0.204 0.338 -1.361 0.235 RESID 90 (M): 0.459 0.127 -0.757 -1.265 -1.834 0.021 RESID 91 (L): 1.007 0.066 0.596 0.024 0.162 -0.778 RESID 92 (T): 2.147 0.077 0.089 0.285 0.147 0.072 RESID 93 (A): -0.034 -0.478 0.183 1.245 -0.162 0.122 RESID 94 (L): 1.654 -0.291 1.083 0.916 -0.480 0.133 RESID 95 (L): -0.880 -0.232 -0.819 0.192 0.611 -0.171 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 88 Average Difference: -0.225 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 101 Average Difference: 0.044 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 88 Average Difference: 0.298 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 94 Average Difference: -0.010 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 87 Average Difference: -0.147 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 88 Average Difference: -0.103 +/- 0.578 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 126.936 -3.766 RESID 2 (L): HA 4.588 4.588 4.675 -0.087 RESID 2 (L): C 176.260 176.260 176.913 -0.653 RESID 2 (L): CA 53.730 53.730 54.906 -1.176 RESID 2 (L): CB 44.290 44.290 42.725 1.565 RESID 2 (L): H 8.690 8.690 8.529 0.161 RESID 3 (T): N 120.960 120.960 122.147 -1.187 RESID 3 (T): HA 5.193 5.193 4.361 0.832 RESID 3 (T): CA 59.990 59.990 61.898 -1.909 RESID 3 (T): CB 69.950 69.950 68.945 1.005 RESID 3 (T): H 8.850 8.850 8.443 0.407 RESID 4 (P): HA 4.718 4.718 4.370 0.348 RESID 4 (P): C 175.870 175.870 176.802 -0.932 RESID 4 (P): CA 62.080 62.080 62.980 -0.900 RESID 4 (P): CB 31.950 31.950 32.276 -0.326 RESID 5 (A): N 122.560 122.560 124.925 -2.365 RESID 5 (A): HA 4.348 4.348 4.232 0.116 RESID 5 (A): C 176.360 176.360 176.875 -0.515 RESID 5 (A): CA 52.280 52.280 51.301 0.979 RESID 5 (A): CB 18.880 18.880 17.137 1.743 RESID 5 (A): H 8.400 8.400 8.361 0.039 RESID 6 (F): N 115.160 115.160 118.356 -3.196 RESID 6 (F): HA 5.537 5.537 4.443 1.094 RESID 6 (F): C 172.590 172.590 174.983 -2.393 RESID 6 (F): CA 55.430 55.430 57.691 -2.261 RESID 6 (F): CB 42.240 42.240 40.032 2.208 RESID 6 (F): H 7.740 7.740 8.071 -0.331 RESID 7 (D): N 118.960 118.960 119.159 -0.199 RESID 7 (D): HA 4.813 4.813 5.053 -0.240 RESID 7 (D): C 174.530 174.530 174.173 0.357 RESID 7 (D): CA 53.370 53.370 53.947 -0.577 RESID 7 (D): CB 45.380 45.380 45.408 -0.028 RESID 7 (D): H 8.910 8.910 8.298 0.612 RESID 8 (L): N 123.470 123.470 121.126 2.344 RESID 8 (L): HA 5.284 5.284 4.744 0.540 RESID 8 (L): C 175.420 175.420 176.273 -0.853 RESID 8 (L): CA 53.850 53.850 53.927 -0.077 RESID 8 (L): CB 45.620 45.620 43.380 2.240 RESID 8 (L): H 8.750 8.750 8.240 0.510 RESID 9 (S): N 115.920 115.920 117.550 -1.630 RESID 9 (S): HA 4.486 4.486 4.836 -0.350 RESID 9 (S): C 171.680 171.680 173.289 -1.609 RESID 9 (S): CA 57.000 57.000 57.056 -0.056 RESID 9 (S): CB 65.590 65.590 66.043 -0.453 RESID 9 (S): H 8.860 8.860 9.026 -0.166 RESID 10 (Q): N 115.230 115.230 121.967 -6.737 RESID 10 (Q): HA 5.375 5.375 4.653 0.722 RESID 10 (Q): C 172.130 172.130 173.756 -1.626 RESID 10 (Q): CA 54.270 54.270 54.269 0.001 RESID 10 (Q): CB 32.990 32.990 31.463 1.527 RESID 10 (Q): H 8.800 8.800 8.360 0.440 RESID 11 (D): N 124.270 124.270 123.335 0.935 RESID 11 (D): HA 4.768 4.768 5.061 -0.293 RESID 11 (D): CA 52.530 52.530 51.040 1.490 RESID 11 (D): CB 42.200 42.200 42.491 -0.291 RESID 11 (D): H 8.680 8.680 8.342 0.338 RESID 12 (P): HA 4.050 4.050 4.382 -0.332 RESID 12 (P): C 175.290 175.290 175.806 -0.516 RESID 12 (P): CA 66.920 66.920 64.552 2.368 RESID 12 (P): CB 31.950 31.950 32.117 -0.167 RESID 13 (D): N 110.550 110.550 114.661 -4.111 RESID 13 (D): HA 4.632 4.632 4.608 0.024 RESID 13 (D): C 176.480 176.480 174.078 2.402 RESID 13 (D): CA 54.940 54.940 53.751 1.189 RESID 13 (D): CB 44.410 44.410 42.228 2.182 RESID 13 (D): H 7.990 7.990 8.305 -0.315 RESID 14 (F): N 118.880 118.880 116.171 2.709 RESID 14 (F): HA 5.049 5.049 4.809 0.240 RESID 14 (F): C 174.690 174.690 173.254 1.436 RESID 14 (F): CA 57.600 57.600 57.395 0.205 RESID 14 (F): CB 42.960 42.960 43.455 -0.495 RESID 14 (F): H 8.390 8.390 8.037 0.353 RESID 15 (L): N 123.990 123.990 121.766 2.224 RESID 15 (L): HA 4.613 4.613 4.649 -0.036 RESID 15 (L): C 174.780 174.780 174.722 0.058 RESID 15 (L): CA 53.250 53.250 54.169 -0.919 RESID 15 (L): CB 45.020 45.020 43.680 1.340 RESID 15 (L): H 9.200 9.200 8.837 0.363 RESID 16 (T): N 122.960 122.960 124.272 -1.312 RESID 16 (T): HA 4.849 4.849 4.930 -0.081 RESID 16 (T): C 172.810 172.810 173.397 -0.587 RESID 16 (T): CA 62.690 62.690 61.923 0.767 RESID 16 (T): CB 69.340 69.340 70.634 -1.294 RESID 16 (T): H 9.000 9.000 8.844 0.156 RESID 17 (I): N 126.630 126.630 124.963 1.667 RESID 17 (I): HA 4.439 4.439 4.426 0.013 RESID 17 (I): C 172.580 172.580 173.711 -1.131 RESID 17 (I): CA 60.030 60.030 59.587 0.443 RESID 17 (I): CB 39.450 39.450 41.059 -1.609 RESID 17 (I): H 8.680 8.680 8.272 0.408 RESID 18 (A): N 130.190 130.190 128.422 1.768 RESID 18 (A): HA 5.215 5.215 5.427 -0.212 RESID 18 (A): C 176.660 176.660 175.518 1.142 RESID 18 (A): CA 49.980 49.980 49.755 0.225 RESID 18 (A): CB 20.570 20.570 22.555 -1.985 RESID 18 (A): H 8.490 8.490 8.559 -0.069 RESID 19 (I): N 124.920 124.920 120.546 4.374 RESID 19 (I): HA 4.307 4.307 4.449 -0.142 RESID 19 (I): C 174.710 174.710 174.819 -0.109 RESID 19 (I): CA 60.990 60.990 59.420 1.570 RESID 19 (I): CB 40.900 40.900 41.167 -0.267 RESID 19 (I): H 9.590 9.590 8.321 1.269 RESID 20 (R): N 128.960 128.960 128.160 0.800 RESID 20 (R): HA 4.642 4.642 4.236 0.406 RESID 20 (R): C 174.890 174.890 174.855 0.035 RESID 20 (R): CA 56.030 56.030 56.444 -0.414 RESID 20 (R): CB 29.530 29.530 30.223 -0.693 RESID 20 (R): H 8.600 8.600 8.573 0.027 RESID 21 (V): N 120.400 120.400 122.641 -2.241 RESID 21 (V): HA 4.010 4.010 4.014 -0.004 RESID 21 (V): C 174.950 174.950 173.977 0.973 RESID 21 (V): CA 59.420 59.420 59.791 -0.371 RESID 21 (V): CB 33.280 33.280 34.533 -1.253 RESID 21 (V): H 8.020 8.020 7.733 0.287 RESID 22 (S): N 118.050 118.050 118.988 -0.938 RESID 22 (S): HA 4.540 4.540 4.665 -0.125 RESID 22 (S): C 174.110 174.110 175.428 -1.318 RESID 22 (S): CA 59.540 59.540 58.306 1.234 RESID 22 (S): CB 63.600 63.600 64.054 -0.454 RESID 22 (S): H 7.770 7.770 8.075 -0.305 RESID 23 (Y): N 120.870 120.870 121.934 -1.064 RESID 23 (Y): HA 4.493 4.493 4.415 0.078 RESID 23 (Y): C 175.310 175.310 176.168 -0.858 RESID 23 (Y): CA 58.210 58.210 57.469 0.741 RESID 23 (Y): CB 37.880 37.880 37.956 -0.076 RESID 23 (Y): H 8.300 8.300 7.903 0.397 RESID 24 (A): N 122.670 122.670 121.525 1.145 RESID 24 (A): HA 4.303 4.303 4.045 0.258 RESID 24 (A): C 177.160 177.160 177.828 -0.668 RESID 24 (A): CA 52.520 52.520 52.694 -0.174 RESID 24 (A): CB 19.730 19.730 18.827 0.903 RESID 24 (A): H 7.910 7.910 8.271 -0.361 RESID 25 (R): N 119.060 119.060 122.302 -3.242 RESID 25 (R): HA 4.346 4.346 4.329 0.017 RESID 25 (R): C 175.830 175.830 175.925 -0.095 RESID 25 (R): CA 55.550 55.550 56.393 -0.843 RESID 25 (R): CB 30.500 30.500 30.533 -0.033 RESID 25 (R): H 8.220 8.220 8.721 -0.501 RESID 26 (V): N 118.660 118.660 113.107 5.553 RESID 26 (V): HA 3.454 3.454 4.416 -0.962 RESID 26 (V): C 175.700 175.700 175.800 -0.100 RESID 26 (V): CA 61.960 61.960 60.450 1.510 RESID 26 (V): CB 32.800 32.800 34.167 -1.367 RESID 26 (V): H 7.650 7.650 7.453 0.197 RESID 27 (S): N 116.090 116.090 119.016 -2.926 RESID 27 (S): HA 4.183 4.183 4.281 -0.098 RESID 27 (S): C 173.750 173.750 174.846 -1.096 RESID 27 (S): CA 58.570 58.570 60.281 -1.711 RESID 27 (S): CB 63.530 63.530 63.196 0.334 RESID 27 (S): H 8.180 8.180 8.682 -0.502 RESID 28 (E): N 120.070 120.070 119.606 0.464 RESID 28 (E): HA 4.203 4.203 4.072 0.131 RESID 28 (E): C 174.790 174.790 175.449 -0.659 RESID 28 (E): CA 55.550 55.550 54.986 0.564 RESID 28 (E): CB 30.620 30.620 30.771 -0.151 RESID 28 (E): H 7.400 7.400 7.820 -0.420 RESID 29 (F): N 120.340 120.340 121.622 -1.282 RESID 29 (F): HA 4.487 4.487 4.405 0.082 RESID 29 (F): C 174.580 174.580 175.832 -1.252 RESID 29 (F): CA 55.790 55.790 55.115 0.675 RESID 29 (F): CB 39.690 39.690 39.260 0.430 RESID 29 (F): H 7.820 7.820 7.844 -0.024 RESID 30 (D): N 123.670 123.670 121.868 1.802 RESID 30 (D): HA 4.817 4.817 4.850 -0.033 RESID 30 (D): C 174.040 174.040 174.318 -0.278 RESID 30 (D): CA 53.850 53.850 53.849 0.001 RESID 30 (D): CB 43.450 43.450 42.711 0.739 RESID 30 (D): H 8.420 8.420 8.474 -0.054 RESID 31 (V): N 123.010 123.010 123.553 -0.543 RESID 31 (V): HA 4.768 4.768 4.814 -0.046 RESID 31 (V): C 173.980 173.980 174.969 -0.989 RESID 31 (V): CA 60.510 60.510 61.090 -0.580 RESID 31 (V): CB 34.730 34.730 32.875 1.855 RESID 31 (V): H 8.270 8.270 8.392 -0.122 RESID 32 (Y): N 127.340 127.340 127.258 0.082 RESID 32 (Y): HA 4.624 4.624 4.954 -0.330 RESID 32 (Y): C 172.990 172.990 174.358 -1.368 RESID 32 (Y): CA 56.520 56.520 56.968 -0.448 RESID 32 (Y): CB 41.870 41.870 40.730 1.140 RESID 32 (Y): H 8.920 8.920 9.259 -0.339 RESID 33 (F): N 121.160 121.160 120.976 0.184 RESID 33 (F): HA 5.106 5.106 6.102 -0.996 RESID 33 (F): C 173.100 173.100 174.320 -1.220 RESID 33 (F): CA 55.310 55.310 54.492 0.818 RESID 33 (F): CB 40.420 40.420 41.871 -1.451 RESID 33 (F): H 7.510 7.510 8.877 -1.367 RESID 34 (E): N 120.460 120.460 121.904 -1.444 RESID 34 (E): HA 4.099 4.099 4.657 -0.558 RESID 34 (E): C 175.700 175.700 176.442 -0.742 RESID 34 (E): CA 56.640 56.640 54.924 1.716 RESID 34 (E): CB 31.340 31.340 31.395 -0.056 RESID 34 (E): H 8.190 8.190 8.556 -0.365 RESID 35 (G): N 117.400 117.400 115.720 1.680 RESID 35 (G): C 173.120 173.120 174.501 -1.381 RESID 35 (G): CA 47.680 47.680 47.350 0.330 RESID 35 (G): H 9.240 9.240 8.682 0.558 RESID 36 (S): N 122.510 122.510 118.148 4.362 RESID 36 (S): HA 4.795 4.795 4.808 -0.013 RESID 36 (S): C 172.680 172.680 172.523 0.157 RESID 36 (S): CA 57.360 57.360 57.447 -0.087 RESID 36 (S): CB 64.500 64.500 65.149 -0.649 RESID 36 (S): H 8.930 8.930 8.497 0.433 RESID 37 (D): N 123.120 123.120 123.552 -0.432 RESID 37 (D): HA 5.192 5.192 5.180 0.012 RESID 37 (D): C 174.170 174.170 174.027 0.143 RESID 37 (D): CA 54.340 54.340 54.431 -0.091 RESID 37 (D): CB 43.810 43.810 44.005 -0.195 RESID 37 (D): H 8.600 8.600 8.064 0.536 RESID 38 (F): N 122.850 122.850 125.700 -2.850 RESID 38 (F): HA 5.053 5.053 5.493 -0.440 RESID 38 (F): C 172.810 172.810 173.369 -0.559 RESID 38 (F): CA 57.000 57.000 56.427 0.573 RESID 38 (F): CB 43.080 43.080 42.336 0.744 RESID 38 (F): H 8.340 8.340 8.758 -0.418 RESID 39 (K): N 126.630 126.630 128.714 -2.084 RESID 39 (K): HA 4.816 4.816 5.017 -0.201 RESID 39 (K): C 172.540 172.540 174.398 -1.858 RESID 39 (K): CA 54.890 54.890 54.444 0.446 RESID 39 (K): CB 36.790 36.790 35.057 1.733 RESID 39 (K): H 8.690 8.690 9.082 -0.392 RESID 40 (F): N 123.910 123.910 125.768 -1.858 RESID 40 (F): HA 4.923 4.923 5.555 -0.632 RESID 40 (F): C 171.900 171.900 173.220 -1.320 RESID 40 (F): CA 55.910 55.910 55.354 0.556 RESID 40 (F): CB 43.450 43.450 42.620 0.830 RESID 40 (F): H 8.750 8.750 8.533 0.217 RESID 41 (Y): N 126.490 126.490 126.117 0.373 RESID 41 (Y): HA 4.958 4.958 5.345 -0.387 RESID 41 (Y): C 173.070 173.070 174.375 -1.305 RESID 41 (Y): CA 55.670 55.670 55.762 -0.092 RESID 41 (Y): CB 41.510 41.510 40.797 0.713 RESID 41 (Y): H 8.450 8.450 8.836 -0.386 RESID 42 (A): N 129.720 129.720 124.361 5.359 RESID 42 (A): HA 4.024 4.024 4.767 -0.743 RESID 42 (A): C 174.350 174.350 176.004 -1.654 RESID 42 (A): CA 51.190 51.190 50.872 0.318 RESID 42 (A): CB 20.330 20.330 19.623 0.707 RESID 42 (A): H 7.970 7.970 8.864 -0.894 RESID 43 (K): N 124.250 124.250 118.648 5.602 RESID 43 (K): HA 3.634 3.634 4.138 -0.504 RESID 43 (K): CA 56.260 56.260 58.224 -1.964 RESID 43 (K): CB 32.860 32.860 29.593 3.267 RESID 43 (K): H 7.850 7.850 8.343 -0.493 RESID 44 (P): HA 4.487 4.487 4.481 0.006 RESID 44 (P): C 173.980 173.980 175.054 -1.074 RESID 44 (P): CA 64.380 64.380 63.776 0.604 RESID 44 (P): CB 34.010 34.010 32.073 1.937 RESID 45 (Y): N 126.840 126.840 119.476 7.364 RESID 45 (Y): HA 5.274 5.274 4.112 1.162 RESID 45 (Y): C 175.290 175.290 173.803 1.487 RESID 45 (Y): CA 58.330 58.330 56.848 1.482 RESID 45 (Y): CB 40.300 40.300 38.543 1.757 RESID 45 (Y): H 9.360 9.360 7.647 1.713 RESID 46 (F): N 121.470 121.470 121.247 0.223 RESID 46 (F): HA 5.422 5.422 5.606 -0.184 RESID 46 (F): C 173.180 173.180 174.667 -1.487 RESID 46 (F): CA 56.520 56.520 55.389 1.131 RESID 46 (F): CB 43.930 43.930 41.219 2.711 RESID 46 (F): H 8.870 8.870 7.858 1.012 RESID 47 (L): N 129.700 129.700 125.925 3.775 RESID 47 (L): HA 4.565 4.565 4.609 -0.044 RESID 47 (L): C 171.770 171.770 174.919 -3.149 RESID 47 (L): CA 53.130 53.130 53.776 -0.646 RESID 47 (L): CB 47.560 47.560 44.758 2.802 RESID 47 (L): H 8.850 8.850 9.068 -0.218 RESID 48 (R): N 127.760 127.760 127.958 -0.198 RESID 48 (R): HA 5.283 5.283 5.200 0.083 RESID 48 (R): C 174.090 174.090 174.822 -0.732 RESID 48 (R): CA 54.100 54.100 54.914 -0.814 RESID 48 (R): CB 33.160 33.160 31.416 1.744 RESID 48 (R): H 8.620 8.620 8.559 0.061 RESID 49 (L): N 122.890 122.890 128.956 -6.066 RESID 49 (L): HA 4.855 4.855 4.850 0.005 RESID 49 (L): C 175.880 175.880 175.747 0.133 RESID 49 (L): CA 52.880 52.880 53.939 -1.059 RESID 49 (L): CB 47.800 47.800 45.752 2.049 RESID 49 (L): H 8.970 8.970 9.005 -0.035 RESID 50 (T): N 118.610 118.610 120.460 -1.850 RESID 50 (T): HA 4.862 4.862 4.650 0.212 RESID 50 (T): C 174.610 174.610 174.652 -0.042 RESID 50 (T): CA 61.110 61.110 62.315 -1.205 RESID 50 (T): CB 69.220 69.220 68.870 0.350 RESID 50 (T): H 8.670 8.670 8.530 0.140 RESID 51 (L): N 126.300 126.300 129.015 -2.715 RESID 51 (L): HA 4.302 4.302 4.407 -0.105 RESID 51 (L): CA 52.650 52.650 53.869 -1.219 RESID 51 (L): CB 41.950 41.950 42.053 -0.103 RESID 51 (L): H 9.540 9.540 8.394 1.146 RESID 52 (P): HA 4.401 4.401 4.274 0.127 RESID 52 (P): C 174.240 174.240 176.334 -2.094 RESID 52 (P): CA 62.690 62.690 63.594 -0.904 RESID 52 (P): CB 30.620 30.620 32.172 -1.552 RESID 53 (G): N 105.990 105.990 107.609 -1.619 RESID 53 (G): C 170.520 170.520 172.853 -2.333 RESID 53 (G): CA 43.450 43.450 42.625 0.825 RESID 53 (G): H 6.550 6.550 6.495 0.055 RESID 54 (R): N 115.660 115.660 118.789 -3.129 RESID 54 (R): HA 4.347 4.347 5.211 -0.864 RESID 54 (R): C 176.940 176.940 174.946 1.994 RESID 54 (R): CA 55.890 55.890 54.912 0.978 RESID 54 (R): CB 32.310 32.310 33.571 -1.261 RESID 54 (R): H 8.210 8.210 8.348 -0.138 RESID 55 (I): N 118.910 118.910 125.625 -6.715 RESID 55 (I): HA 5.003 5.003 4.704 0.299 RESID 55 (I): C 175.310 175.310 174.876 0.434 RESID 55 (I): CA 58.500 58.500 58.282 0.218 RESID 55 (I): CB 40.950 40.950 39.263 1.687 RESID 55 (I): H 8.640 8.640 9.291 -0.651 RESID 56 (V): N 118.140 118.140 126.594 -8.454 RESID 56 (V): HA 4.438 4.438 3.993 0.445 RESID 56 (V): C 172.920 172.920 175.032 -2.112 RESID 56 (V): CA 60.510 60.510 62.024 -1.514 RESID 56 (V): CB 34.850 34.850 33.067 1.783 RESID 56 (V): H 8.330 8.330 7.983 0.347 RESID 57 (E): N 123.300 123.300 125.338 -2.038 RESID 57 (E): HA 4.358 4.358 4.226 0.132 RESID 57 (E): C 176.350 176.350 174.970 1.380 RESID 57 (E): CA 55.890 55.890 55.370 0.520 RESID 57 (E): CB 29.880 29.880 30.846 -0.966 RESID 57 (E): H 8.380 8.380 8.439 -0.059 RESID 58 (N): N 121.570 121.570 121.646 -0.076 RESID 58 (N): HA 4.764 4.764 4.742 0.022 RESID 58 (N): C 176.120 176.120 175.056 1.064 RESID 58 (N): CA 52.760 52.760 53.826 -1.066 RESID 58 (N): CB 38.970 38.970 39.294 -0.324 RESID 58 (N): H 8.360 8.360 8.752 -0.392 RESID 59 (G): N 112.050 112.050 108.244 3.806 RESID 59 (G): C 174.840 174.840 174.987 -0.147 RESID 59 (G): CA 45.380 45.380 45.296 0.084 RESID 59 (G): H 9.350 9.350 8.501 0.849 RESID 60 (S): N 115.430 115.430 117.030 -1.600 RESID 60 (S): HA 4.536 4.536 4.440 0.096 RESID 60 (S): C 174.140 174.140 175.752 -1.612 RESID 60 (S): CA 58.810 58.810 59.295 -0.485 RESID 60 (S): CB 64.140 64.140 63.384 0.756 RESID 60 (S): H 8.350 8.350 8.231 0.119 RESID 61 (E): N 122.950 122.950 118.779 4.171 RESID 61 (E): HA 4.525 4.525 3.989 0.536 RESID 61 (E): C 175.550 175.550 175.545 0.005 RESID 61 (E): CA 56.520 56.520 57.835 -1.315 RESID 61 (E): CB 29.530 29.530 29.119 0.411 RESID 61 (E): H 8.910 8.910 8.196 0.714 RESID 62 (Q): N 120.280 120.280 119.923 0.357 RESID 62 (Q): HA 4.601 4.601 4.550 0.051 RESID 62 (Q): C 175.700 175.700 174.409 1.291 RESID 62 (Q): CA 55.430 55.430 55.249 0.181 RESID 62 (Q): CB 31.340 31.340 32.755 -1.415 RESID 62 (Q): H 8.310 8.310 8.000 0.310 RESID 63 (G): N 111.400 111.400 109.702 1.698 RESID 63 (G): C 172.550 172.550 173.224 -0.674 RESID 63 (G): CA 44.690 44.690 44.383 0.306 RESID 63 (G): H 8.880 8.880 8.383 0.497 RESID 64 (S): N 115.080 115.080 119.782 -4.702 RESID 64 (S): HA 4.629 4.629 4.783 -0.154 RESID 64 (S): C 171.770 171.770 173.247 -1.477 RESID 64 (S): CA 57.120 57.120 57.850 -0.730 RESID 64 (S): CB 65.230 65.230 65.340 -0.110 RESID 64 (S): H 8.280 8.280 8.542 -0.262 RESID 65 (Y): N 124.640 124.640 128.429 -3.789 RESID 65 (Y): HA 5.198 5.198 5.078 0.120 RESID 65 (Y): C 173.640 173.640 174.905 -1.265 RESID 65 (Y): CA 55.670 55.670 56.496 -0.826 RESID 65 (Y): CB 40.900 40.900 38.848 2.052 RESID 65 (Y): H 8.980 8.980 8.891 0.089 RESID 66 (D): N 128.570 128.570 129.193 -0.623 RESID 66 (D): HA 4.532 4.532 4.717 -0.185 RESID 66 (D): C 175.340 175.340 175.557 -0.217 RESID 66 (D): CA 51.800 51.800 53.808 -2.008 RESID 66 (D): CB 41.510 41.510 41.795 -0.285 RESID 66 (D): H 8.000 8.000 8.602 -0.602 RESID 67 (A): N 127.520 127.520 128.463 -0.943 RESID 67 (A): HA 3.597 3.597 3.689 -0.092 RESID 67 (A): C 178.770 178.770 178.388 0.382 RESID 67 (A): CA 53.850 53.850 55.186 -1.336 RESID 67 (A): CB 18.640 18.640 18.796 -0.156 RESID 67 (A): H 8.460 8.460 7.982 0.478 RESID 68 (D): N 117.850 117.850 117.814 0.036 RESID 68 (D): HA 4.340 4.340 4.348 -0.008 RESID 68 (D): C 177.780 177.780 177.656 0.124 RESID 68 (D): CA 56.760 56.760 56.735 0.025 RESID 68 (D): CB 40.900 40.900 40.527 0.373 RESID 68 (D): H 7.980 7.980 8.592 -0.612 RESID 69 (K): N 115.790 115.790 116.927 -1.137 RESID 69 (K): HA 4.119 4.119 4.218 -0.099 RESID 69 (K): C 177.130 177.130 177.383 -0.253 RESID 69 (K): CA 56.150 56.150 56.365 -0.215 RESID 69 (K): CB 34.010 34.010 32.575 1.435 RESID 69 (K): H 7.390 7.390 8.087 -0.697 RESID 70 (G): N 110.040 110.040 108.512 1.528 RESID 70 (G): C 174.040 174.040 173.648 0.392 RESID 70 (G): CA 46.830 46.830 45.873 0.957 RESID 70 (G): H 8.030 8.030 7.909 0.121 RESID 71 (I): N 115.810 115.810 115.881 -0.071 RESID 71 (I): HA 4.861 4.861 4.594 0.267 RESID 71 (I): C 175.520 175.520 173.599 1.921 RESID 71 (I): CA 59.420 59.420 59.080 0.340 RESID 71 (I): CB 42.240 42.240 41.096 1.143 RESID 71 (I): H 6.990 6.990 8.054 -1.064 RESID 72 (F): N 132.630 132.630 124.824 7.806 RESID 72 (F): HA 5.377 5.377 5.098 0.279 RESID 72 (F): C 173.310 173.310 173.677 -0.367 RESID 72 (F): CA 56.150 56.150 56.062 0.089 RESID 72 (F): CB 41.630 41.630 41.694 -0.063 RESID 72 (F): H 9.720 9.720 8.602 1.118 RESID 73 (T): N 124.190 124.190 124.239 -0.049 RESID 73 (T): HA 5.047 5.047 4.268 0.779 RESID 73 (T): C 172.660 172.660 171.946 0.714 RESID 73 (T): CA 61.480 61.480 61.370 0.110 RESID 73 (T): CB 69.950 69.950 70.558 -0.608 RESID 73 (T): H 8.610 8.610 8.398 0.212 RESID 74 (I): N 125.780 125.780 125.889 -0.109 RESID 74 (I): HA 4.557 4.557 4.772 -0.215 RESID 74 (I): C 171.480 171.480 173.232 -1.752 RESID 74 (I): CA 59.060 59.060 59.389 -0.329 RESID 74 (I): CB 41.510 41.510 41.663 -0.153 RESID 74 (I): H 8.850 8.850 8.053 0.797 RESID 75 (R): N 127.330 127.330 127.655 -0.325 RESID 75 (R): HA 4.859 4.859 4.516 0.343 RESID 75 (R): C 174.790 174.790 174.823 -0.033 RESID 75 (R): CA 54.460 54.460 54.607 -0.147 RESID 75 (R): CB 31.460 31.460 31.500 -0.040 RESID 75 (R): H 8.320 8.320 8.521 -0.201 RESID 76 (L): N 125.120 125.120 122.572 2.548 RESID 76 (L): HA 4.819 4.819 4.681 0.138 RESID 76 (L): CA 50.530 50.530 51.587 -1.057 RESID 76 (L): CB 43.070 43.070 44.031 -0.961 RESID 76 (L): H 9.300 9.300 7.976 1.324 RESID 77 (P): HA 4.114 4.114 4.265 -0.151 RESID 77 (P): C 176.430 176.430 176.515 -0.085 RESID 77 (P): CA 62.080 62.080 62.579 -0.499 RESID 77 (P): CB 31.220 31.220 32.240 -1.020 RESID 78 (K): N 122.800 122.800 121.438 1.362 RESID 78 (K): HA 4.062 4.062 4.432 -0.370 RESID 78 (K): C 176.590 176.590 176.733 -0.143 RESID 78 (K): CA 57.730 57.730 54.315 3.415 RESID 78 (K): CB 32.800 32.800 33.264 -0.464 RESID 78 (K): H 7.790 7.790 7.986 -0.196 RESID 79 (E): N 124.540 124.540 121.309 3.231 RESID 79 (E): HA 3.689 3.689 4.264 -0.575 RESID 79 (E): C 176.300 176.300 176.057 0.243 RESID 79 (E): CA 59.420 59.420 57.530 1.890 RESID 79 (E): CB 30.500 30.500 30.312 0.188 RESID 79 (E): H 8.520 8.520 8.598 -0.078 RESID 80 (T): N 115.960 115.960 115.636 0.324 RESID 80 (T): HA 4.485 4.485 4.739 -0.254 RESID 80 (T): CA 59.120 59.120 60.025 -0.905 RESID 80 (T): CB 69.330 69.330 71.032 -1.702 RESID 80 (T): H 9.070 9.070 7.850 1.220 RESID 81 (P): HA 4.070 4.070 4.308 -0.238 RESID 81 (P): C 177.860 177.860 178.311 -0.451 RESID 81 (P): CA 63.900 63.900 62.807 1.093 RESID 81 (P): CB 31.460 31.460 32.096 -0.636 RESID 82 (G): N 113.580 113.580 110.482 3.098 RESID 82 (G): C 174.870 174.870 174.259 0.611 RESID 82 (G): CA 45.140 45.140 45.102 0.037 RESID 82 (G): H 9.150 9.150 8.472 0.678 RESID 83 (Q): N 122.820 122.820 120.489 2.331 RESID 83 (Q): HA 4.159 4.159 4.281 -0.122 RESID 83 (Q): C 175.180 175.180 174.642 0.538 RESID 83 (Q): CA 56.390 56.390 55.700 0.690 RESID 83 (Q): CB 29.410 29.410 29.818 -0.408 RESID 83 (Q): H 7.960 7.960 7.511 0.449 RESID 84 (H): N 131.340 131.340 124.997 6.343 RESID 84 (H): HA 4.299 4.299 4.839 -0.540 RESID 84 (H): C 175.300 175.300 174.068 1.232 RESID 84 (H): CA 56.640 56.640 53.944 2.696 RESID 84 (H): CB 30.980 30.980 32.207 -1.227 RESID 84 (H): H 9.220 9.220 8.580 0.640 RESID 85 (F): N 130.320 130.320 127.703 2.617 RESID 85 (F): HA 4.722 4.722 4.470 0.252 RESID 85 (F): C 174.890 174.890 175.171 -0.281 RESID 85 (F): CA 54.580 54.580 56.014 -1.435 RESID 85 (F): CB 36.430 36.430 37.289 -0.859 RESID 85 (F): H 9.130 9.130 9.202 -0.072 RESID 86 (E): N 126.010 126.010 123.718 2.292 RESID 86 (E): HA 4.199 4.199 3.828 0.371 RESID 86 (E): C 177.000 177.000 177.515 -0.515 RESID 86 (E): CA 55.910 55.910 57.223 -1.313 RESID 86 (E): CB 30.620 30.620 30.471 0.149 RESID 86 (E): H 8.900 8.900 7.742 1.158 RESID 87 (G): N 108.540 108.540 109.654 -1.114 RESID 87 (G): C 177.370 177.370 175.347 2.023 RESID 87 (G): CA 46.590 46.590 46.138 0.452 RESID 87 (G): H 8.610 8.610 8.763 -0.153 RESID 88 (L): N 119.830 119.830 119.619 0.211 RESID 88 (L): HA 3.775 3.775 4.071 -0.296 RESID 88 (L): C 177.500 177.500 177.743 -0.243 RESID 88 (L): CA 57.850 57.850 57.440 0.410 RESID 88 (L): CB 40.780 40.780 42.072 -1.292 RESID 88 (L): H 8.370 8.370 7.982 0.388 RESID 89 (N): N 112.390 112.390 115.350 -2.960 RESID 89 (N): HA 4.524 4.524 4.673 -0.149 RESID 89 (N): C 175.440 175.440 175.319 0.121 RESID 89 (N): CA 54.340 54.340 53.958 0.382 RESID 89 (N): CB 37.030 37.030 38.243 -1.213 RESID 89 (N): H 8.470 8.470 8.453 0.017 RESID 90 (M): N 117.460 117.460 117.315 0.145 RESID 90 (M): HA 4.626 4.626 4.554 0.072 RESID 90 (M): C 176.040 176.040 176.862 -0.822 RESID 90 (M): CA 54.340 54.340 55.818 -1.478 RESID 90 (M): CB 32.550 32.550 33.561 -1.011 RESID 90 (M): H 7.460 7.460 7.294 0.166 RESID 91 (L): N 121.330 121.330 119.857 1.473 RESID 91 (L): HA 4.277 4.277 4.210 0.067 RESID 91 (L): C 176.870 176.870 176.194 0.676 RESID 91 (L): CA 56.390 56.390 56.316 0.073 RESID 91 (L): CB 42.480 42.480 42.271 0.209 RESID 91 (L): H 7.280 7.280 8.060 -0.780 RESID 92 (T): N 113.970 113.970 112.009 1.961 RESID 92 (T): HA 4.582 4.582 4.528 0.054 RESID 92 (T): C 173.180 173.180 173.364 -0.184 RESID 92 (T): CA 60.390 60.390 60.166 0.224 RESID 92 (T): CB 71.160 71.160 70.290 0.870 RESID 92 (T): H 8.110 8.110 8.000 0.110 RESID 93 (A): N 124.650 124.650 124.127 0.523 RESID 93 (A): HA 4.245 4.245 4.834 -0.589 RESID 93 (A): C 177.650 177.650 176.693 0.957 RESID 93 (A): CA 52.640 52.640 51.533 1.107 RESID 93 (A): CB 19.670 19.670 18.960 0.710 RESID 93 (A): H 8.430 8.430 8.412 0.018 RESID 94 (L): N 123.150 123.150 122.299 0.851 RESID 94 (L): HA 4.450 4.450 4.819 -0.369 RESID 94 (L): C 177.420 177.420 176.174 1.246 RESID 94 (L): CA 54.940 54.940 54.281 0.659 RESID 94 (L): CB 42.480 42.480 42.944 -0.464 RESID 94 (L): H 8.450 8.450 8.358 0.092 RESID 95 (L): N 124.390 124.390 124.340 0.050 RESID 95 (L): HA 4.409 4.409 4.656 -0.247 RESID 95 (L): C 175.990 175.990 177.228 -1.238 RESID 95 (L): CA 55.060 55.060 54.625 0.435 RESID 95 (L): CB 42.360 42.360 42.421 -0.061 RESID 95 (L): H 8.380 8.380 8.482 -0.102 N HA C CA CB H RESID 3 (T): -1.187 0.832 ----- -1.909 1.005 0.407 RESID 4 (P): ----- 0.348 -0.932 -0.900 -0.326 ----- RESID 5 (A): -2.365 0.116 -0.515 0.979 1.743 0.039 RESID 6 (F): -3.196 1.094 -2.393 -2.261 2.208 -0.331 RESID 7 (D): -0.199 -0.240 0.357 -0.577 -0.028 0.612 RESID 8 (L): 2.344 0.540 -0.853 -0.077 2.240 0.510 RESID 9 (S): -1.630 -0.350 -1.609 -0.056 -0.453 -0.166 RESID 10 (Q): -6.737 0.722 -1.626 0.001 1.527 0.440 RESID 11 (D): 0.935 -0.293 ----- 1.490 -0.291 0.338 RESID 12 (P): ----- -0.332 -0.516 2.368 -0.167 ----- RESID 13 (D): -4.111 0.024 2.402 1.189 2.182 -0.315 RESID 14 (F): 2.709 0.240 1.436 0.205 -0.495 0.353 RESID 15 (L): 2.224 -0.036 0.058 -0.919 1.340 0.363 RESID 16 (T): -1.312 -0.081 -0.587 0.767 -1.294 0.156 RESID 17 (I): 1.667 0.013 -1.131 0.443 -1.609 0.408 RESID 18 (A): 1.768 -0.212 1.142 0.225 -1.985 -0.069 RESID 19 (I): 4.374 -0.142 -0.109 1.570 -0.267 1.269 RESID 20 (R): 0.800 0.406 0.035 -0.414 -0.693 0.027 RESID 21 (V): -2.241 -0.004 0.973 -0.371 -1.253 0.287 RESID 22 (S): -0.938 -0.125 -1.318 1.234 -0.454 -0.305 RESID 23 (Y): -1.064 0.078 -0.858 0.741 -0.076 0.397 RESID 24 (A): 1.145 0.258 -0.668 -0.174 0.903 -0.361 RESID 25 (R): -3.242 0.017 -0.095 -0.843 -0.033 -0.501 RESID 26 (V): 5.553 -0.962 -0.100 1.510 -1.367 0.197 RESID 27 (S): -2.926 -0.098 -1.096 -1.711 0.334 -0.502 RESID 28 (E): 0.464 0.131 -0.659 0.564 -0.151 -0.420 RESID 29 (F): -1.282 0.082 -1.252 0.675 0.430 -0.024 RESID 30 (D): 1.802 -0.033 -0.278 0.001 0.739 -0.054 RESID 31 (V): -0.543 -0.046 -0.989 -0.580 1.855 -0.122 RESID 32 (Y): 0.082 -0.330 -1.368 -0.448 1.140 -0.339 RESID 33 (F): 0.184 -0.996 -1.220 0.818 -1.451 -1.367 RESID 34 (E): -1.444 -0.558 -0.742 1.716 -0.056 -0.365 RESID 35 (G): 1.680 ----- -1.381 0.330 ----- 0.558 RESID 36 (S): 4.362 -0.013 0.157 -0.087 -0.649 0.433 RESID 37 (D): -0.432 0.012 0.143 -0.091 -0.195 0.536 RESID 38 (F): -2.850 -0.440 -0.559 0.573 0.744 -0.418 RESID 39 (K): -2.084 -0.201 -1.858 0.446 1.733 -0.392 RESID 40 (F): -1.858 -0.632 -1.320 0.556 0.830 0.217 RESID 41 (Y): 0.373 -0.387 -1.305 -0.092 0.713 -0.386 RESID 42 (A): 5.359 -0.743 -1.654 0.318 0.707 -0.894 RESID 43 (K): 5.602 -0.504 ----- -1.964 3.267 -0.493 RESID 44 (P): ----- 0.006 -1.074 0.604 1.937 ----- RESID 45 (Y): 7.364 1.162 1.487 1.482 1.757 1.713 RESID 46 (F): 0.223 -0.184 -1.487 1.131 2.711 1.012 RESID 47 (L): 3.775 -0.044 -3.149 -0.646 2.802 -0.218 RESID 48 (R): -0.198 0.083 -0.732 -0.814 1.744 0.061 RESID 49 (L): -6.066 0.005 0.133 -1.059 2.049 -0.035 RESID 50 (T): -1.850 0.212 -0.042 -1.205 0.350 0.140 RESID 51 (L): -2.715 -0.105 ----- -1.219 -0.103 1.146 RESID 52 (P): ----- 0.127 -2.094 -0.904 -1.552 ----- RESID 53 (G): -1.619 ----- -2.333 0.825 ----- 0.055 RESID 54 (R): -3.129 -0.864 1.994 0.978 -1.261 -0.138 RESID 55 (I): -6.715 0.299 0.434 0.218 1.687 -0.651 RESID 56 (V): -8.454 0.445 -2.112 -1.514 1.783 0.347 RESID 57 (E): -2.038 0.132 1.380 0.520 -0.966 -0.059 RESID 58 (N): -0.076 0.022 1.064 -1.066 -0.324 -0.392 RESID 59 (G): 3.806 ----- -0.147 0.084 ----- 0.849 RESID 60 (S): -1.600 0.096 -1.612 -0.485 0.756 0.119 RESID 61 (E): 4.171 0.536 0.005 -1.315 0.411 0.714 RESID 62 (Q): 0.357 0.051 1.291 0.181 -1.415 0.310 RESID 63 (G): 1.698 ----- -0.674 0.306 ----- 0.497 RESID 64 (S): -4.702 -0.154 -1.477 -0.730 -0.110 -0.262 RESID 65 (Y): -3.789 0.120 -1.265 -0.826 2.052 0.089 RESID 66 (D): -0.623 -0.185 -0.217 -2.008 -0.285 -0.602 RESID 67 (A): -0.943 -0.092 0.382 -1.336 -0.156 0.478 RESID 68 (D): 0.036 -0.008 0.124 0.025 0.373 -0.612 RESID 69 (K): -1.137 -0.099 -0.253 -0.215 1.435 -0.697 RESID 70 (G): 1.528 ----- 0.392 0.957 ----- 0.121 RESID 71 (I): -0.071 0.267 1.921 0.340 1.143 -1.064 RESID 72 (F): 7.806 0.279 -0.367 0.089 -0.063 1.118 RESID 73 (T): -0.049 0.779 0.714 0.110 -0.608 0.212 RESID 74 (I): -0.109 -0.215 -1.752 -0.329 -0.153 0.797 RESID 75 (R): -0.325 0.343 -0.033 -0.147 -0.040 -0.201 RESID 76 (L): 2.548 0.138 ----- -1.057 -0.961 1.324 RESID 77 (P): ----- -0.151 -0.085 -0.499 -1.020 ----- RESID 78 (K): 1.362 -0.370 -0.143 3.415 -0.464 -0.196 RESID 79 (E): 3.231 -0.575 0.243 1.890 0.188 -0.078 RESID 80 (T): 0.324 -0.254 ----- -0.905 -1.702 1.220 RESID 81 (P): ----- -0.238 -0.451 1.093 -0.636 ----- RESID 82 (G): 3.098 ----- 0.611 0.037 ----- 0.678 RESID 83 (Q): 2.331 -0.122 0.538 0.690 -0.408 0.449 RESID 84 (H): 6.343 -0.540 1.232 2.696 -1.227 0.640 RESID 85 (F): 2.617 0.252 -0.281 -1.435 -0.859 -0.072 RESID 86 (E): 2.292 0.371 -0.515 -1.313 0.149 1.158 RESID 87 (G): -1.114 ----- 2.023 0.452 ----- -0.153 RESID 88 (L): 0.211 -0.296 -0.243 0.410 -1.292 0.388 RESID 89 (N): -2.960 -0.149 0.121 0.382 -1.213 0.017 RESID 90 (M): 0.145 0.072 -0.822 -1.478 -1.011 0.166 RESID 91 (L): 1.473 0.067 0.676 0.073 0.209 -0.780 RESID 92 (T): 1.961 0.054 -0.184 0.224 0.870 0.110 RESID 93 (A): 0.523 -0.589 0.957 1.107 0.710 0.018 RESID 94 (L): 0.851 -0.369 1.246 0.659 -0.464 0.092 RESID 95 (L): 0.050 -0.247 -1.238 0.435 -0.061 -0.102 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 88 Average Difference: -0.089 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 101 Average Difference: 0.037 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 88 Average Difference: 0.327 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 94 Average Difference: -0.032 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 87 Average Difference: -0.238 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 88 Average Difference: -0.109 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 122.624 0.546 RESID 2 (L): HA 4.588 4.588 4.723 -0.135 RESID 2 (L): C 176.260 176.260 176.579 -0.319 RESID 2 (L): CA 53.730 53.730 54.596 -0.866 RESID 2 (L): CB 44.290 44.290 42.491 1.799 RESID 2 (L): H 8.690 8.690 8.329 0.361 RESID 3 (T): N 120.960 120.960 119.930 1.030 RESID 3 (T): HA 5.193 5.193 4.539 0.654 RESID 3 (T): CA 59.990 59.990 60.762 -0.772 RESID 3 (T): CB 69.950 69.950 69.735 0.215 RESID 3 (T): H 8.850 8.850 8.424 0.426 RESID 4 (P): HA 4.718 4.718 4.373 0.345 RESID 4 (P): C 175.870 175.870 176.543 -0.673 RESID 4 (P): CA 62.080 62.080 62.893 -0.813 RESID 4 (P): CB 31.950 31.950 32.174 -0.224 RESID 5 (A): N 122.560 122.560 123.304 -0.744 RESID 5 (A): HA 4.348 4.348 4.254 0.094 RESID 5 (A): C 176.360 176.360 176.547 -0.187 RESID 5 (A): CA 52.280 52.280 51.267 1.013 RESID 5 (A): CB 18.880 18.880 17.325 1.556 RESID 5 (A): H 8.400 8.400 8.182 0.218 RESID 6 (F): N 115.160 115.160 118.107 -2.947 RESID 6 (F): HA 5.537 5.537 4.417 1.120 RESID 6 (F): C 172.590 172.590 175.312 -2.722 RESID 6 (F): CA 55.430 55.430 57.547 -2.117 RESID 6 (F): CB 42.240 42.240 39.662 2.578 RESID 6 (F): H 7.740 7.740 7.733 0.007 RESID 7 (D): N 118.960 118.960 119.800 -0.840 RESID 7 (D): HA 4.813 4.813 4.742 0.071 RESID 7 (D): C 174.530 174.530 173.950 0.580 RESID 7 (D): CA 53.370 53.370 53.620 -0.249 RESID 7 (D): CB 45.380 45.380 44.388 0.992 RESID 7 (D): H 8.910 8.910 8.461 0.449 RESID 8 (L): N 123.470 123.470 122.606 0.864 RESID 8 (L): HA 5.284 5.284 4.597 0.687 RESID 8 (L): C 175.420 175.420 176.103 -0.683 RESID 8 (L): CA 53.850 53.850 53.982 -0.132 RESID 8 (L): CB 45.620 45.620 43.893 1.727 RESID 8 (L): H 8.750 8.750 8.337 0.413 RESID 9 (S): N 115.920 115.920 118.745 -2.825 RESID 9 (S): HA 4.486 4.486 4.747 -0.261 RESID 9 (S): C 171.680 171.680 172.386 -0.706 RESID 9 (S): CA 57.000 57.000 57.409 -0.409 RESID 9 (S): CB 65.590 65.590 64.953 0.637 RESID 9 (S): H 8.860 8.860 8.606 0.254 RESID 10 (Q): N 115.230 115.230 123.350 -8.120 RESID 10 (Q): HA 5.375 5.375 4.520 0.855 RESID 10 (Q): C 172.130 172.130 173.441 -1.311 RESID 10 (Q): CA 54.270 54.270 54.315 -0.044 RESID 10 (Q): CB 32.990 32.990 31.460 1.530 RESID 10 (Q): H 8.800 8.800 8.341 0.459 RESID 11 (D): N 124.270 124.270 123.880 0.390 RESID 11 (D): HA 4.768 4.768 5.071 -0.303 RESID 11 (D): CA 52.530 52.530 50.999 1.530 RESID 11 (D): CB 42.200 42.200 43.058 -0.858 RESID 11 (D): H 8.680 8.680 8.785 -0.105 RESID 12 (P): HA 4.050 4.050 4.458 -0.408 RESID 12 (P): C 175.290 175.290 175.770 -0.480 RESID 12 (P): CA 66.920 66.920 64.377 2.543 RESID 12 (P): CB 31.950 31.950 32.041 -0.090 RESID 13 (D): N 110.550 110.550 113.376 -2.826 RESID 13 (D): HA 4.632 4.632 4.561 0.071 RESID 13 (D): C 176.480 176.480 174.178 2.302 RESID 13 (D): CA 54.940 54.940 53.697 1.244 RESID 13 (D): CB 44.410 44.410 41.925 2.485 RESID 13 (D): H 7.990 7.990 8.372 -0.382 RESID 14 (F): N 118.880 118.880 115.716 3.164 RESID 14 (F): HA 5.049 5.049 4.918 0.131 RESID 14 (F): C 174.690 174.690 173.034 1.656 RESID 14 (F): CA 57.600 57.600 57.268 0.332 RESID 14 (F): CB 42.960 42.960 42.937 0.023 RESID 14 (F): H 8.390 8.390 7.872 0.518 RESID 15 (L): N 123.990 123.990 121.921 2.069 RESID 15 (L): HA 4.613 4.613 4.709 -0.096 RESID 15 (L): C 174.780 174.780 174.960 -0.180 RESID 15 (L): CA 53.250 53.250 54.114 -0.864 RESID 15 (L): CB 45.020 45.020 44.146 0.874 RESID 15 (L): H 9.200 9.200 8.915 0.285 RESID 16 (T): N 122.960 122.960 124.000 -1.040 RESID 16 (T): HA 4.849 4.849 5.114 -0.265 RESID 16 (T): C 172.810 172.810 173.881 -1.071 RESID 16 (T): CA 62.690 62.690 61.273 1.417 RESID 16 (T): CB 69.340 69.340 70.426 -1.086 RESID 16 (T): H 9.000 9.000 8.645 0.355 RESID 17 (I): N 126.630 126.630 123.005 3.625 RESID 17 (I): HA 4.439 4.439 4.319 0.120 RESID 17 (I): C 172.580 172.580 173.751 -1.171 RESID 17 (I): CA 60.030 60.030 59.336 0.694 RESID 17 (I): CB 39.450 39.450 41.405 -1.955 RESID 17 (I): H 8.680 8.680 8.254 0.426 RESID 18 (A): N 130.190 130.190 125.710 4.480 RESID 18 (A): HA 5.215 5.215 5.589 -0.374 RESID 18 (A): C 176.660 176.660 176.004 0.656 RESID 18 (A): CA 49.980 49.980 49.932 0.048 RESID 18 (A): CB 20.570 20.570 21.779 -1.209 RESID 18 (A): H 8.490 8.490 8.369 0.121 RESID 19 (I): N 124.920 124.920 123.112 1.808 RESID 19 (I): HA 4.307 4.307 4.425 -0.118 RESID 19 (I): C 174.710 174.710 174.678 0.032 RESID 19 (I): CA 60.990 60.990 59.977 1.013 RESID 19 (I): CB 40.900 40.900 41.057 -0.157 RESID 19 (I): H 9.590 9.590 8.476 1.114 RESID 20 (R): N 128.960 128.960 129.647 -0.687 RESID 20 (R): HA 4.642 4.642 4.438 0.204 RESID 20 (R): C 174.890 174.890 174.878 0.012 RESID 20 (R): CA 56.030 56.030 56.146 -0.116 RESID 20 (R): CB 29.530 29.530 30.586 -1.056 RESID 20 (R): H 8.600 8.600 8.647 -0.047 RESID 21 (V): N 120.400 120.400 122.563 -2.163 RESID 21 (V): HA 4.010 4.010 4.433 -0.423 RESID 21 (V): C 174.950 174.950 175.010 -0.060 RESID 21 (V): CA 59.420 59.420 60.838 -1.418 RESID 21 (V): CB 33.280 33.280 35.280 -2.000 RESID 21 (V): H 8.020 8.020 8.288 -0.268 RESID 22 (S): N 118.050 118.050 120.966 -2.916 RESID 22 (S): HA 4.540 4.540 4.752 -0.212 RESID 22 (S): C 174.110 174.110 174.818 -0.708 RESID 22 (S): CA 59.540 59.540 58.700 0.840 RESID 22 (S): CB 63.600 63.600 64.440 -0.840 RESID 22 (S): H 7.770 7.770 8.748 -0.978 RESID 23 (Y): N 120.870 120.870 120.636 0.234 RESID 23 (Y): HA 4.493 4.493 4.562 -0.069 RESID 23 (Y): C 175.310 175.310 175.788 -0.478 RESID 23 (Y): CA 58.210 58.210 58.695 -0.485 RESID 23 (Y): CB 37.880 37.880 38.798 -0.918 RESID 23 (Y): H 8.300 8.300 8.152 0.148 RESID 24 (A): N 122.670 122.670 121.707 0.963 RESID 24 (A): HA 4.303 4.303 4.136 0.167 RESID 24 (A): C 177.160 177.160 178.097 -0.937 RESID 24 (A): CA 52.520 52.520 52.534 -0.014 RESID 24 (A): CB 19.730 19.730 18.006 1.724 RESID 24 (A): H 7.910 7.910 8.309 -0.399 RESID 25 (R): N 119.060 119.060 120.253 -1.193 RESID 25 (R): HA 4.346 4.346 4.059 0.287 RESID 25 (R): C 175.830 175.830 176.770 -0.940 RESID 25 (R): CA 55.550 55.550 58.096 -2.546 RESID 25 (R): CB 30.500 30.500 30.967 -0.467 RESID 25 (R): H 8.220 8.220 8.509 -0.289 RESID 26 (V): N 118.660 118.660 116.869 1.791 RESID 26 (V): HA 3.454 3.454 3.803 -0.349 RESID 26 (V): C 175.700 175.700 175.629 0.071 RESID 26 (V): CA 61.960 61.960 62.792 -0.832 RESID 26 (V): CB 32.800 32.800 32.431 0.369 RESID 26 (V): H 7.650 7.650 7.841 -0.191 RESID 27 (S): N 116.090 116.090 119.416 -3.326 RESID 27 (S): HA 4.183 4.183 4.188 -0.005 RESID 27 (S): C 173.750 173.750 174.963 -1.213 RESID 27 (S): CA 58.570 58.570 60.170 -1.600 RESID 27 (S): CB 63.530 63.530 63.753 -0.223 RESID 27 (S): H 8.180 8.180 8.320 -0.140 RESID 28 (E): N 120.070 120.070 120.232 -0.162 RESID 28 (E): HA 4.203 4.203 4.181 0.022 RESID 28 (E): C 174.790 174.790 175.164 -0.374 RESID 28 (E): CA 55.550 55.550 55.431 0.119 RESID 28 (E): CB 30.620 30.620 31.040 -0.420 RESID 28 (E): H 7.400 7.400 7.778 -0.378 RESID 29 (F): N 120.340 120.340 121.359 -1.019 RESID 29 (F): HA 4.487 4.487 4.585 -0.098 RESID 29 (F): C 174.580 174.580 175.969 -1.389 RESID 29 (F): CA 55.790 55.790 55.000 0.790 RESID 29 (F): CB 39.690 39.690 39.663 0.027 RESID 29 (F): H 7.820 7.820 8.113 -0.293 RESID 30 (D): N 123.670 123.670 121.901 1.769 RESID 30 (D): HA 4.817 4.817 4.873 -0.056 RESID 30 (D): C 174.040 174.040 174.315 -0.275 RESID 30 (D): CA 53.850 53.850 53.601 0.249 RESID 30 (D): CB 43.450 43.450 42.619 0.831 RESID 30 (D): H 8.420 8.420 8.281 0.139 RESID 31 (V): N 123.010 123.010 123.580 -0.570 RESID 31 (V): HA 4.768 4.768 4.949 -0.181 RESID 31 (V): C 173.980 173.980 175.210 -1.230 RESID 31 (V): CA 60.510 60.510 60.774 -0.264 RESID 31 (V): CB 34.730 34.730 33.401 1.329 RESID 31 (V): H 8.270 8.270 8.497 -0.227 RESID 32 (Y): N 127.340 127.340 127.623 -0.283 RESID 32 (Y): HA 4.624 4.624 4.895 -0.271 RESID 32 (Y): C 172.990 172.990 174.486 -1.496 RESID 32 (Y): CA 56.520 56.520 55.551 0.969 RESID 32 (Y): CB 41.870 41.870 39.415 2.455 RESID 32 (Y): H 8.920 8.920 8.811 0.109 RESID 33 (F): N 121.160 121.160 121.165 -0.005 RESID 33 (F): HA 5.106 5.106 5.958 -0.852 RESID 33 (F): C 173.100 173.100 174.757 -1.657 RESID 33 (F): CA 55.310 55.310 55.609 -0.299 RESID 33 (F): CB 40.420 40.420 42.031 -1.611 RESID 33 (F): H 7.510 7.510 8.702 -1.192 RESID 34 (E): N 120.460 120.460 125.596 -5.136 RESID 34 (E): HA 4.099 4.099 4.646 -0.547 RESID 34 (E): C 175.700 175.700 176.509 -0.809 RESID 34 (E): CA 56.640 56.640 55.797 0.843 RESID 34 (E): CB 31.340 31.340 32.896 -1.556 RESID 34 (E): H 8.190 8.190 8.516 -0.326 RESID 35 (G): N 117.400 117.400 116.395 1.005 RESID 35 (G): C 173.120 173.120 174.481 -1.361 RESID 35 (G): CA 47.680 47.680 47.535 0.145 RESID 35 (G): H 9.240 9.240 9.210 0.030 RESID 36 (S): N 122.510 122.510 115.335 7.175 RESID 36 (S): HA 4.795 4.795 4.695 0.100 RESID 36 (S): C 172.680 172.680 172.601 0.079 RESID 36 (S): CA 57.360 57.360 58.124 -0.764 RESID 36 (S): CB 64.500 64.500 65.031 -0.531 RESID 36 (S): H 8.930 8.930 8.590 0.340 RESID 37 (D): N 123.120 123.120 124.417 -1.297 RESID 37 (D): HA 5.192 5.192 5.131 0.061 RESID 37 (D): C 174.170 174.170 174.124 0.046 RESID 37 (D): CA 54.340 54.340 53.763 0.577 RESID 37 (D): CB 43.810 43.810 42.560 1.250 RESID 37 (D): H 8.600 8.600 8.213 0.387 RESID 38 (F): N 122.850 122.850 127.851 -5.001 RESID 38 (F): HA 5.053 5.053 5.654 -0.601 RESID 38 (F): C 172.810 172.810 173.442 -0.632 RESID 38 (F): CA 57.000 57.000 56.211 0.789 RESID 38 (F): CB 43.080 43.080 41.828 1.252 RESID 38 (F): H 8.340 8.340 8.774 -0.434 RESID 39 (K): N 126.630 126.630 128.834 -2.204 RESID 39 (K): HA 4.816 4.816 4.889 -0.073 RESID 39 (K): C 172.540 172.540 174.415 -1.875 RESID 39 (K): CA 54.890 54.890 54.697 0.193 RESID 39 (K): CB 36.790 36.790 35.488 1.302 RESID 39 (K): H 8.690 8.690 8.868 -0.178 RESID 40 (F): N 123.910 123.910 125.171 -1.261 RESID 40 (F): HA 4.923 4.923 5.482 -0.559 RESID 40 (F): C 171.900 171.900 173.199 -1.299 RESID 40 (F): CA 55.910 55.910 55.293 0.617 RESID 40 (F): CB 43.450 43.450 42.798 0.652 RESID 40 (F): H 8.750 8.750 8.538 0.212 RESID 41 (Y): N 126.490 126.490 126.623 -0.133 RESID 41 (Y): HA 4.958 4.958 5.004 -0.046 RESID 41 (Y): C 173.070 173.070 174.538 -1.468 RESID 41 (Y): CA 55.670 55.670 55.948 -0.278 RESID 41 (Y): CB 41.510 41.510 38.886 2.624 RESID 41 (Y): H 8.450 8.450 8.557 -0.107 RESID 42 (A): N 129.720 129.720 125.986 3.734 RESID 42 (A): HA 4.024 4.024 4.252 -0.228 RESID 42 (A): C 174.350 174.350 176.068 -1.718 RESID 42 (A): CA 51.190 51.190 50.469 0.721 RESID 42 (A): CB 20.330 20.330 18.680 1.650 RESID 42 (A): H 7.970 7.970 8.846 -0.876 RESID 43 (K): N 124.250 124.250 119.251 4.999 RESID 43 (K): HA 3.634 3.634 4.002 -0.368 RESID 43 (K): CA 56.260 56.260 58.136 -1.875 RESID 43 (K): CB 32.860 32.860 29.727 3.132 RESID 43 (K): H 7.850 7.850 8.131 -0.281 RESID 44 (P): HA 4.487 4.487 4.364 0.123 RESID 44 (P): C 173.980 173.980 175.705 -1.725 RESID 44 (P): CA 64.380 64.380 63.920 0.460 RESID 44 (P): CB 34.010 34.010 32.003 2.007 RESID 45 (Y): N 126.840 126.840 118.743 8.097 RESID 45 (Y): HA 5.274 5.274 4.680 0.594 RESID 45 (Y): C 175.290 175.290 173.941 1.349 RESID 45 (Y): CA 58.330 58.330 56.533 1.797 RESID 45 (Y): CB 40.300 40.300 39.547 0.753 RESID 45 (Y): H 9.360 9.360 7.560 1.800 RESID 46 (F): N 121.470 121.470 124.427 -2.957 RESID 46 (F): HA 5.422 5.422 5.429 -0.007 RESID 46 (F): C 173.180 173.180 173.674 -0.494 RESID 46 (F): CA 56.520 56.520 56.005 0.515 RESID 46 (F): CB 43.930 43.930 42.074 1.856 RESID 46 (F): H 8.870 8.870 8.833 0.037 RESID 47 (L): N 129.700 129.700 129.117 0.583 RESID 47 (L): HA 4.565 4.565 4.210 0.355 RESID 47 (L): C 171.770 171.770 174.177 -2.407 RESID 47 (L): CA 53.130 53.130 53.389 -0.259 RESID 47 (L): CB 47.560 47.560 45.215 2.345 RESID 47 (L): H 8.850 8.850 8.743 0.107 RESID 48 (R): N 127.760 127.760 127.411 0.349 RESID 48 (R): HA 5.283 5.283 5.017 0.266 RESID 48 (R): C 174.090 174.090 174.429 -0.339 RESID 48 (R): CA 54.100 54.100 54.386 -0.286 RESID 48 (R): CB 33.160 33.160 31.012 2.148 RESID 48 (R): H 8.620 8.620 7.996 0.624 RESID 49 (L): N 122.890 122.890 128.331 -5.441 RESID 49 (L): HA 4.855 4.855 4.762 0.093 RESID 49 (L): C 175.880 175.880 175.326 0.554 RESID 49 (L): CA 52.880 52.880 54.061 -1.181 RESID 49 (L): CB 47.800 47.800 46.301 1.499 RESID 49 (L): H 8.970 8.970 8.916 0.054 RESID 50 (T): N 118.610 118.610 118.540 0.070 RESID 50 (T): HA 4.862 4.862 4.997 -0.135 RESID 50 (T): C 174.610 174.610 174.640 -0.030 RESID 50 (T): CA 61.110 61.110 61.501 -0.391 RESID 50 (T): CB 69.220 69.220 69.078 0.142 RESID 50 (T): H 8.670 8.670 8.418 0.252 RESID 51 (L): N 126.300 126.300 128.492 -2.192 RESID 51 (L): HA 4.302 4.302 4.442 -0.140 RESID 51 (L): CA 52.650 52.650 53.687 -1.037 RESID 51 (L): CB 41.950 41.950 41.706 0.244 RESID 51 (L): H 9.540 9.540 7.864 1.676 RESID 52 (P): HA 4.401 4.401 4.239 0.162 RESID 52 (P): C 174.240 174.240 176.585 -2.345 RESID 52 (P): CA 62.690 62.690 63.716 -1.026 RESID 52 (P): CB 30.620 30.620 32.232 -1.612 RESID 53 (G): N 105.990 105.990 103.527 2.463 RESID 53 (G): C 170.520 170.520 172.679 -2.159 RESID 53 (G): CA 43.450 43.450 43.184 0.266 RESID 53 (G): H 6.550 6.550 6.728 -0.178 RESID 54 (R): N 115.660 115.660 118.140 -2.480 RESID 54 (R): HA 4.347 4.347 5.209 -0.862 RESID 54 (R): C 176.940 176.940 175.380 1.560 RESID 54 (R): CA 55.890 55.890 54.114 1.776 RESID 54 (R): CB 32.310 32.310 33.586 -1.276 RESID 54 (R): H 8.210 8.210 7.784 0.426 RESID 55 (I): N 118.910 118.910 124.371 -5.461 RESID 55 (I): HA 5.003 5.003 4.722 0.281 RESID 55 (I): C 175.310 175.310 175.274 0.036 RESID 55 (I): CA 58.500 58.500 59.185 -0.685 RESID 55 (I): CB 40.950 40.950 39.770 1.180 RESID 55 (I): H 8.640 8.640 8.309 0.331 RESID 56 (V): N 118.140 118.140 126.523 -8.383 RESID 56 (V): HA 4.438 4.438 4.007 0.431 RESID 56 (V): C 172.920 172.920 175.368 -2.448 RESID 56 (V): CA 60.510 60.510 63.119 -2.609 RESID 56 (V): CB 34.850 34.850 33.124 1.726 RESID 56 (V): H 8.330 8.330 7.961 0.369 RESID 57 (E): N 123.300 123.300 125.957 -2.657 RESID 57 (E): HA 4.358 4.358 4.980 -0.622 RESID 57 (E): C 176.350 176.350 175.488 0.862 RESID 57 (E): CA 55.890 55.890 56.370 -0.480 RESID 57 (E): CB 29.880 29.880 30.499 -0.619 RESID 57 (E): H 8.380 8.380 8.767 -0.387 RESID 58 (N): N 121.570 121.570 121.772 -0.202 RESID 58 (N): HA 4.764 4.764 4.923 -0.159 RESID 58 (N): C 176.120 176.120 175.427 0.693 RESID 58 (N): CA 52.760 52.760 53.904 -1.144 RESID 58 (N): CB 38.970 38.970 39.796 -0.826 RESID 58 (N): H 8.360 8.360 9.207 -0.847 RESID 59 (G): N 112.050 112.050 108.428 3.622 RESID 59 (G): C 174.840 174.840 174.926 -0.086 RESID 59 (G): CA 45.380 45.380 45.410 -0.030 RESID 59 (G): H 9.350 9.350 8.534 0.816 RESID 60 (S): N 115.430 115.430 117.259 -1.829 RESID 60 (S): HA 4.536 4.536 4.385 0.151 RESID 60 (S): C 174.140 174.140 175.727 -1.587 RESID 60 (S): CA 58.810 58.810 59.688 -0.878 RESID 60 (S): CB 64.140 64.140 63.324 0.816 RESID 60 (S): H 8.350 8.350 8.249 0.101 RESID 61 (E): N 122.950 122.950 118.897 4.053 RESID 61 (E): HA 4.525 4.525 3.982 0.543 RESID 61 (E): C 175.550 175.550 175.955 -0.405 RESID 61 (E): CA 56.520 56.520 57.966 -1.446 RESID 61 (E): CB 29.530 29.530 29.158 0.372 RESID 61 (E): H 8.910 8.910 8.009 0.901 RESID 62 (Q): N 120.280 120.280 118.473 1.807 RESID 62 (Q): HA 4.601 4.601 4.578 0.023 RESID 62 (Q): C 175.700 175.700 174.108 1.592 RESID 62 (Q): CA 55.430 55.430 55.664 -0.234 RESID 62 (Q): CB 31.340 31.340 33.188 -1.848 RESID 62 (Q): H 8.310 8.310 8.126 0.184 RESID 63 (G): N 111.400 111.400 109.499 1.901 RESID 63 (G): C 172.550 172.550 173.022 -0.472 RESID 63 (G): CA 44.690 44.690 44.422 0.268 RESID 63 (G): H 8.880 8.880 8.397 0.483 RESID 64 (S): N 115.080 115.080 116.949 -1.869 RESID 64 (S): HA 4.629 4.629 4.654 -0.025 RESID 64 (S): C 171.770 171.770 172.581 -0.811 RESID 64 (S): CA 57.120 57.120 57.790 -0.670 RESID 64 (S): CB 65.230 65.230 64.886 0.344 RESID 64 (S): H 8.280 8.280 8.813 -0.533 RESID 65 (Y): N 124.640 124.640 127.230 -2.590 RESID 65 (Y): HA 5.198 5.198 5.499 -0.301 RESID 65 (Y): C 173.640 173.640 174.434 -0.794 RESID 65 (Y): CA 55.670 55.670 57.127 -1.457 RESID 65 (Y): CB 40.900 40.900 40.830 0.070 RESID 65 (Y): H 8.980 8.980 8.555 0.425 RESID 66 (D): N 128.570 128.570 127.480 1.090 RESID 66 (D): HA 4.532 4.532 4.647 -0.115 RESID 66 (D): C 175.340 175.340 174.865 0.475 RESID 66 (D): CA 51.800 51.800 52.510 -0.710 RESID 66 (D): CB 41.510 41.510 42.889 -1.379 RESID 66 (D): H 8.000 8.000 8.352 -0.352 RESID 67 (A): N 127.520 127.520 127.753 -0.233 RESID 67 (A): HA 3.597 3.597 4.015 -0.418 RESID 67 (A): C 178.770 178.770 177.375 1.395 RESID 67 (A): CA 53.850 53.850 54.371 -0.521 RESID 67 (A): CB 18.640 18.640 19.123 -0.483 RESID 67 (A): H 8.460 8.460 8.266 0.194 RESID 68 (D): N 117.850 117.850 117.767 0.083 RESID 68 (D): HA 4.340 4.340 4.368 -0.028 RESID 68 (D): C 177.780 177.780 177.540 0.240 RESID 68 (D): CA 56.760 56.760 56.358 0.402 RESID 68 (D): CB 40.900 40.900 40.381 0.519 RESID 68 (D): H 7.980 7.980 7.872 0.108 RESID 69 (K): N 115.790 115.790 117.775 -1.985 RESID 69 (K): HA 4.119 4.119 4.268 -0.149 RESID 69 (K): C 177.130 177.130 176.767 0.363 RESID 69 (K): CA 56.150 56.150 56.392 -0.242 RESID 69 (K): CB 34.010 34.010 33.198 0.812 RESID 69 (K): H 7.390 7.390 7.992 -0.602 RESID 70 (G): N 110.040 110.040 108.613 1.427 RESID 70 (G): C 174.040 174.040 173.422 0.618 RESID 70 (G): CA 46.830 46.830 45.503 1.327 RESID 70 (G): H 8.030 8.030 7.684 0.346 RESID 71 (I): N 115.810 115.810 119.398 -3.588 RESID 71 (I): HA 4.861 4.861 4.448 0.413 RESID 71 (I): C 175.520 175.520 173.804 1.716 RESID 71 (I): CA 59.420 59.420 61.135 -1.715 RESID 71 (I): CB 42.240 42.240 41.745 0.495 RESID 71 (I): H 6.990 6.990 8.243 -1.253 RESID 72 (F): N 132.630 132.630 129.408 3.222 RESID 72 (F): HA 5.377 5.377 5.287 0.090 RESID 72 (F): C 173.310 173.310 173.872 -0.562 RESID 72 (F): CA 56.150 56.150 54.962 1.188 RESID 72 (F): CB 41.630 41.630 41.231 0.399 RESID 72 (F): H 9.720 9.720 8.955 0.765 RESID 73 (T): N 124.190 124.190 125.081 -0.891 RESID 73 (T): HA 5.047 5.047 5.151 -0.103 RESID 73 (T): C 172.660 172.660 172.762 -0.102 RESID 73 (T): CA 61.480 61.480 60.815 0.665 RESID 73 (T): CB 69.950 69.950 70.517 -0.567 RESID 73 (T): H 8.610 8.610 8.807 -0.197 RESID 74 (I): N 125.780 125.780 126.738 -0.958 RESID 74 (I): HA 4.557 4.557 4.898 -0.341 RESID 74 (I): C 171.480 171.480 173.476 -1.996 RESID 74 (I): CA 59.060 59.060 58.836 0.224 RESID 74 (I): CB 41.510 41.510 41.677 -0.167 RESID 74 (I): H 8.850 8.850 8.107 0.743 RESID 75 (R): N 127.330 127.330 127.926 -0.596 RESID 75 (R): HA 4.859 4.859 4.433 0.426 RESID 75 (R): C 174.790 174.790 174.492 0.298 RESID 75 (R): CA 54.460 54.460 54.603 -0.143 RESID 75 (R): CB 31.460 31.460 31.186 0.274 RESID 75 (R): H 8.320 8.320 8.586 -0.266 RESID 76 (L): N 125.120 125.120 122.316 2.804 RESID 76 (L): HA 4.819 4.819 4.753 0.066 RESID 76 (L): CA 50.530 50.530 51.598 -1.068 RESID 76 (L): CB 43.070 43.070 44.139 -1.069 RESID 76 (L): H 9.300 9.300 7.954 1.346 RESID 77 (P): HA 4.114 4.114 4.541 -0.427 RESID 77 (P): C 176.430 176.430 176.702 -0.272 RESID 77 (P): CA 62.080 62.080 61.962 0.118 RESID 77 (P): CB 31.220 31.220 32.347 -1.127 RESID 78 (K): N 122.800 122.800 119.697 3.103 RESID 78 (K): HA 4.062 4.062 4.631 -0.569 RESID 78 (K): C 176.590 176.590 176.987 -0.397 RESID 78 (K): CA 57.730 57.730 54.695 3.035 RESID 78 (K): CB 32.800 32.800 33.247 -0.447 RESID 78 (K): H 7.790 7.790 7.793 -0.003 RESID 79 (E): N 124.540 124.540 121.770 2.770 RESID 79 (E): HA 3.689 3.689 4.176 -0.487 RESID 79 (E): C 176.300 176.300 176.330 -0.030 RESID 79 (E): CA 59.420 59.420 58.373 1.047 RESID 79 (E): CB 30.500 30.500 30.155 0.345 RESID 79 (E): H 8.520 8.520 8.698 -0.178 RESID 80 (T): N 115.960 115.960 116.296 -0.336 RESID 80 (T): HA 4.485 4.485 4.743 -0.258 RESID 80 (T): CA 59.120 59.120 59.243 -0.123 RESID 80 (T): CB 69.330 69.330 70.328 -0.997 RESID 80 (T): H 9.070 9.070 7.774 1.296 RESID 81 (P): HA 4.070 4.070 4.051 0.019 RESID 81 (P): C 177.860 177.860 178.135 -0.275 RESID 81 (P): CA 63.900 63.900 63.737 0.163 RESID 81 (P): CB 31.460 31.460 31.842 -0.382 RESID 82 (G): N 113.580 113.580 109.946 3.634 RESID 82 (G): C 174.870 174.870 174.042 0.828 RESID 82 (G): CA 45.140 45.140 44.966 0.174 RESID 82 (G): H 9.150 9.150 8.547 0.603 RESID 83 (Q): N 122.820 122.820 120.268 2.552 RESID 83 (Q): HA 4.159 4.159 4.351 -0.192 RESID 83 (Q): C 175.180 175.180 175.049 0.131 RESID 83 (Q): CA 56.390 56.390 55.659 0.731 RESID 83 (Q): CB 29.410 29.410 30.339 -0.929 RESID 83 (Q): H 7.960 7.960 7.431 0.529 RESID 84 (H): N 131.340 131.340 126.297 5.043 RESID 84 (H): HA 4.299 4.299 4.792 -0.493 RESID 84 (H): C 175.300 175.300 173.766 1.534 RESID 84 (H): CA 56.640 56.640 53.702 2.938 RESID 84 (H): CB 30.980 30.980 32.267 -1.287 RESID 84 (H): H 9.220 9.220 8.657 0.563 RESID 85 (F): N 130.320 130.320 126.753 3.567 RESID 85 (F): HA 4.722 4.722 4.427 0.295 RESID 85 (F): C 174.890 174.890 175.572 -0.682 RESID 85 (F): CA 54.580 54.580 55.927 -1.347 RESID 85 (F): CB 36.430 36.430 37.124 -0.694 RESID 85 (F): H 9.130 9.130 9.092 0.038 RESID 86 (E): N 126.010 126.010 122.891 3.119 RESID 86 (E): HA 4.199 4.199 4.013 0.186 RESID 86 (E): C 177.000 177.000 177.444 -0.444 RESID 86 (E): CA 55.910 55.910 56.292 -0.382 RESID 86 (E): CB 30.620 30.620 30.521 0.099 RESID 86 (E): H 8.900 8.900 7.762 1.138 RESID 87 (G): N 108.540 108.540 107.391 1.149 RESID 87 (G): C 177.370 177.370 175.424 1.946 RESID 87 (G): CA 46.590 46.590 46.275 0.315 RESID 87 (G): H 8.610 8.610 8.657 -0.047 RESID 88 (L): N 119.830 119.830 120.051 -0.221 RESID 88 (L): HA 3.775 3.775 3.915 -0.140 RESID 88 (L): C 177.500 177.500 176.921 0.579 RESID 88 (L): CA 57.850 57.850 57.677 0.173 RESID 88 (L): CB 40.780 40.780 41.734 -0.954 RESID 88 (L): H 8.370 8.370 8.267 0.103 RESID 89 (N): N 112.390 112.390 115.079 -2.689 RESID 89 (N): HA 4.524 4.524 4.798 -0.274 RESID 89 (N): C 175.440 175.440 176.304 -0.864 RESID 89 (N): CA 54.340 54.340 54.086 0.255 RESID 89 (N): CB 37.030 37.030 38.783 -1.753 RESID 89 (N): H 8.470 8.470 8.106 0.364 RESID 90 (M): N 117.460 117.460 119.241 -1.781 RESID 90 (M): HA 4.626 4.626 4.362 0.264 RESID 90 (M): C 176.040 176.040 176.556 -0.516 RESID 90 (M): CA 54.340 54.340 55.373 -1.033 RESID 90 (M): CB 32.550 32.550 32.490 0.060 RESID 90 (M): H 7.460 7.460 7.864 -0.404 RESID 91 (L): N 121.330 121.330 120.439 0.891 RESID 91 (L): HA 4.277 4.277 4.161 0.116 RESID 91 (L): C 176.870 176.870 177.226 -0.356 RESID 91 (L): CA 56.390 56.390 55.870 0.520 RESID 91 (L): CB 42.480 42.480 42.717 -0.237 RESID 91 (L): H 7.280 7.280 7.646 -0.366 RESID 92 (T): N 113.970 113.970 112.739 1.231 RESID 92 (T): HA 4.582 4.582 4.496 0.086 RESID 92 (T): C 173.180 173.180 173.082 0.098 RESID 92 (T): CA 60.390 60.390 60.890 -0.500 RESID 92 (T): CB 71.160 71.160 70.493 0.667 RESID 92 (T): H 8.110 8.110 8.027 0.083 RESID 93 (A): N 124.650 124.650 126.729 -2.079 RESID 93 (A): HA 4.245 4.245 4.833 -0.588 RESID 93 (A): C 177.650 177.650 176.745 0.905 RESID 93 (A): CA 52.640 52.640 51.591 1.049 RESID 93 (A): CB 19.670 19.670 19.281 0.389 RESID 93 (A): H 8.430 8.430 8.375 0.055 RESID 94 (L): N 123.150 123.150 123.228 -0.078 RESID 94 (L): HA 4.450 4.450 4.750 -0.300 RESID 94 (L): C 177.420 177.420 176.225 1.195 RESID 94 (L): CA 54.940 54.940 54.638 0.302 RESID 94 (L): CB 42.480 42.480 42.322 0.158 RESID 94 (L): H 8.450 8.450 8.443 0.007 RESID 95 (L): N 124.390 124.390 126.402 -2.012 RESID 95 (L): HA 4.409 4.409 4.686 -0.277 RESID 95 (L): C 175.990 175.990 177.297 -1.307 RESID 95 (L): CA 55.060 55.060 54.875 0.185 RESID 95 (L): CB 42.360 42.360 41.630 0.730 RESID 95 (L): H 8.380 8.380 8.580 -0.200 N HA C CA CB H RESID 3 (T): 1.030 0.654 ----- -0.772 0.215 0.426 RESID 4 (P): ----- 0.345 -0.673 -0.813 -0.224 ----- RESID 5 (A): -0.744 0.094 -0.187 1.013 1.556 0.218 RESID 6 (F): -2.947 1.120 -2.722 -2.117 2.578 0.007 RESID 7 (D): -0.840 0.071 0.580 -0.249 0.992 0.449 RESID 8 (L): 0.864 0.687 -0.683 -0.132 1.727 0.413 RESID 9 (S): -2.825 -0.261 -0.706 -0.409 0.637 0.254 RESID 10 (Q): -8.120 0.855 -1.311 -0.044 1.530 0.459 RESID 11 (D): 0.390 -0.303 ----- 1.530 -0.858 -0.105 RESID 12 (P): ----- -0.408 -0.480 2.543 -0.090 ----- RESID 13 (D): -2.826 0.071 2.302 1.244 2.485 -0.382 RESID 14 (F): 3.164 0.131 1.656 0.332 0.023 0.518 RESID 15 (L): 2.069 -0.096 -0.180 -0.864 0.874 0.285 RESID 16 (T): -1.040 -0.265 -1.071 1.417 -1.086 0.355 RESID 17 (I): 3.625 0.120 -1.171 0.694 -1.955 0.426 RESID 18 (A): 4.480 -0.374 0.656 0.048 -1.209 0.121 RESID 19 (I): 1.808 -0.118 0.032 1.013 -0.157 1.114 RESID 20 (R): -0.687 0.204 0.012 -0.116 -1.056 -0.047 RESID 21 (V): -2.163 -0.423 -0.060 -1.418 -2.000 -0.268 RESID 22 (S): -2.916 -0.212 -0.708 0.840 -0.840 -0.978 RESID 23 (Y): 0.234 -0.069 -0.478 -0.485 -0.918 0.148 RESID 24 (A): 0.963 0.167 -0.937 -0.014 1.724 -0.399 RESID 25 (R): -1.193 0.287 -0.940 -2.546 -0.467 -0.289 RESID 26 (V): 1.791 -0.349 0.071 -0.832 0.369 -0.191 RESID 27 (S): -3.326 -0.005 -1.213 -1.600 -0.223 -0.140 RESID 28 (E): -0.162 0.022 -0.374 0.119 -0.420 -0.378 RESID 29 (F): -1.019 -0.098 -1.389 0.790 0.027 -0.293 RESID 30 (D): 1.769 -0.056 -0.275 0.249 0.831 0.139 RESID 31 (V): -0.570 -0.181 -1.230 -0.264 1.329 -0.227 RESID 32 (Y): -0.283 -0.271 -1.496 0.969 2.455 0.109 RESID 33 (F): -0.005 -0.852 -1.657 -0.299 -1.611 -1.192 RESID 34 (E): -5.136 -0.547 -0.809 0.843 -1.556 -0.326 RESID 35 (G): 1.005 ----- -1.361 0.145 ----- 0.030 RESID 36 (S): 7.175 0.100 0.079 -0.764 -0.531 0.340 RESID 37 (D): -1.297 0.061 0.046 0.577 1.250 0.387 RESID 38 (F): -5.001 -0.601 -0.632 0.789 1.252 -0.434 RESID 39 (K): -2.204 -0.073 -1.875 0.193 1.302 -0.178 RESID 40 (F): -1.261 -0.559 -1.299 0.617 0.652 0.212 RESID 41 (Y): -0.133 -0.046 -1.468 -0.278 2.624 -0.107 RESID 42 (A): 3.734 -0.228 -1.718 0.721 1.650 -0.876 RESID 43 (K): 4.999 -0.368 ----- -1.875 3.132 -0.281 RESID 44 (P): ----- 0.123 -1.725 0.460 2.007 ----- RESID 45 (Y): 8.097 0.594 1.349 1.797 0.753 1.800 RESID 46 (F): -2.957 -0.007 -0.494 0.515 1.856 0.037 RESID 47 (L): 0.583 0.355 -2.407 -0.259 2.345 0.107 RESID 48 (R): 0.349 0.266 -0.339 -0.286 2.148 0.624 RESID 49 (L): -5.441 0.093 0.554 -1.181 1.499 0.054 RESID 50 (T): 0.070 -0.135 -0.030 -0.391 0.142 0.252 RESID 51 (L): -2.192 -0.140 ----- -1.037 0.244 1.676 RESID 52 (P): ----- 0.162 -2.345 -1.026 -1.612 ----- RESID 53 (G): 2.463 ----- -2.159 0.266 ----- -0.178 RESID 54 (R): -2.480 -0.862 1.560 1.776 -1.276 0.426 RESID 55 (I): -5.461 0.281 0.036 -0.685 1.180 0.331 RESID 56 (V): -8.383 0.431 -2.448 -2.609 1.726 0.369 RESID 57 (E): -2.657 -0.622 0.862 -0.480 -0.619 -0.387 RESID 58 (N): -0.202 -0.159 0.693 -1.144 -0.826 -0.847 RESID 59 (G): 3.622 ----- -0.086 -0.030 ----- 0.816 RESID 60 (S): -1.829 0.151 -1.587 -0.878 0.816 0.101 RESID 61 (E): 4.053 0.543 -0.405 -1.446 0.372 0.901 RESID 62 (Q): 1.807 0.023 1.592 -0.234 -1.848 0.184 RESID 63 (G): 1.901 ----- -0.472 0.268 ----- 0.483 RESID 64 (S): -1.869 -0.025 -0.811 -0.670 0.344 -0.533 RESID 65 (Y): -2.590 -0.301 -0.794 -1.457 0.070 0.425 RESID 66 (D): 1.090 -0.115 0.475 -0.710 -1.379 -0.352 RESID 67 (A): -0.233 -0.418 1.395 -0.521 -0.483 0.194 RESID 68 (D): 0.083 -0.028 0.240 0.402 0.519 0.108 RESID 69 (K): -1.985 -0.149 0.363 -0.242 0.812 -0.602 RESID 70 (G): 1.427 ----- 0.618 1.327 ----- 0.346 RESID 71 (I): -3.588 0.413 1.716 -1.715 0.495 -1.253 RESID 72 (F): 3.222 0.090 -0.562 1.188 0.399 0.765 RESID 73 (T): -0.891 -0.103 -0.102 0.665 -0.567 -0.197 RESID 74 (I): -0.958 -0.341 -1.996 0.224 -0.167 0.743 RESID 75 (R): -0.596 0.426 0.298 -0.143 0.274 -0.266 RESID 76 (L): 2.804 0.066 ----- -1.068 -1.069 1.346 RESID 77 (P): ----- -0.427 -0.272 0.118 -1.127 ----- RESID 78 (K): 3.103 -0.569 -0.397 3.035 -0.447 -0.003 RESID 79 (E): 2.770 -0.487 -0.030 1.047 0.345 -0.178 RESID 80 (T): -0.336 -0.258 ----- -0.123 -0.997 1.296 RESID 81 (P): ----- 0.019 -0.275 0.163 -0.382 ----- RESID 82 (G): 3.634 ----- 0.828 0.174 ----- 0.603 RESID 83 (Q): 2.552 -0.192 0.131 0.731 -0.929 0.529 RESID 84 (H): 5.043 -0.493 1.534 2.938 -1.287 0.563 RESID 85 (F): 3.567 0.295 -0.682 -1.347 -0.694 0.038 RESID 86 (E): 3.119 0.186 -0.444 -0.382 0.099 1.138 RESID 87 (G): 1.149 ----- 1.946 0.315 ----- -0.047 RESID 88 (L): -0.221 -0.140 0.579 0.173 -0.954 0.103 RESID 89 (N): -2.689 -0.274 -0.864 0.255 -1.753 0.364 RESID 90 (M): -1.781 0.264 -0.516 -1.033 0.060 -0.404 RESID 91 (L): 0.891 0.116 -0.356 0.520 -0.237 -0.366 RESID 92 (T): 1.231 0.086 0.098 -0.500 0.667 0.083 RESID 93 (A): -2.079 -0.588 0.905 1.049 0.389 0.055 RESID 94 (L): -0.078 -0.300 1.195 0.302 0.158 0.007 RESID 95 (L): -2.012 -0.277 -1.307 0.185 0.730 -0.200 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 88 Average Difference: 0.022 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 101 Average Difference: 0.061 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 88 Average Difference: 0.329 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 94 Average Difference: 0.019 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 87 Average Difference: -0.225 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 88 Average Difference: -0.122 +/- 0.548 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.170 123.170 124.762 -1.592 RESID 2 (L): HA 4.588 4.588 4.649 -0.061 RESID 2 (L): C 176.260 176.260 176.727 -0.467 RESID 2 (L): CA 53.730 53.730 54.280 -0.550 RESID 2 (L): CB 44.290 44.290 42.569 1.721 RESID 2 (L): H 8.690 8.690 8.153 0.537 RESID 3 (T): N 120.960 120.960 115.541 5.419 RESID 3 (T): HA 5.193 5.193 4.822 0.371 RESID 3 (T): CA 59.990 59.990 60.012 -0.022 RESID 3 (T): CB 69.950 69.950 69.017 0.933 RESID 3 (T): H 8.850 8.850 8.272 0.578 RESID 4 (P): HA 4.718 4.718 4.703 0.015 RESID 4 (P): C 175.870 175.870 175.941 -0.071 RESID 4 (P): CA 62.080 62.080 62.224 -0.144 RESID 4 (P): CB 31.950 31.950 32.971 -1.021 RESID 5 (A): N 122.560 122.560 123.205 -0.645 RESID 5 (A): HA 4.348 4.348 4.515 -0.167 RESID 5 (A): C 176.360 176.360 176.758 -0.398 RESID 5 (A): CA 52.280 52.280 50.947 1.333 RESID 5 (A): CB 18.880 18.880 17.728 1.152 RESID 5 (A): H 8.400 8.400 8.305 0.095 RESID 6 (F): N 115.160 115.160 118.313 -3.153 RESID 6 (F): HA 5.537 5.537 4.453 1.084 RESID 6 (F): C 172.590 172.590 174.760 -2.170 RESID 6 (F): CA 55.430 55.430 57.149 -1.719 RESID 6 (F): CB 42.240 42.240 39.267 2.974 RESID 6 (F): H 7.740 7.740 7.593 0.147 RESID 7 (D): N 118.960 118.960 119.170 -0.210 RESID 7 (D): HA 4.813 4.813 4.873 -0.060 RESID 7 (D): C 174.530 174.530 174.546 -0.016 RESID 7 (D): CA 53.370 53.370 53.776 -0.406 RESID 7 (D): CB 45.380 45.380 45.529 -0.149 RESID 7 (D): H 8.910 8.910 8.281 0.629 RESID 8 (L): N 123.470 123.470 121.555 1.915 RESID 8 (L): HA 5.284 5.284 4.767 0.517 RESID 8 (L): C 175.420 175.420 176.446 -1.026 RESID 8 (L): CA 53.850 53.850 54.139 -0.289 RESID 8 (L): CB 45.620 45.620 43.732 1.888 RESID 8 (L): H 8.750 8.750 8.447 0.303 RESID 9 (S): N 115.920 115.920 117.574 -1.654 RESID 9 (S): HA 4.486 4.486 4.841 -0.355 RESID 9 (S): C 171.680 171.680 172.921 -1.241 RESID 9 (S): CA 57.000 57.000 57.202 -0.202 RESID 9 (S): CB 65.590 65.590 65.535 0.055 RESID 9 (S): H 8.860 8.860 8.810 0.050 RESID 10 (Q): N 115.230 115.230 122.581 -7.351 RESID 10 (Q): HA 5.375 5.375 4.478 0.897 RESID 10 (Q): C 172.130 172.130 173.703 -1.573 RESID 10 (Q): CA 54.270 54.270 54.763 -0.493 RESID 10 (Q): CB 32.990 32.990 31.193 1.797 RESID 10 (Q): H 8.800 8.800 8.397 0.403 RESID 11 (D): N 124.270 124.270 122.461 1.809 RESID 11 (D): HA 4.768 4.768 4.991 -0.223 RESID 11 (D): CA 52.530 52.530 50.931 1.599 RESID 11 (D): CB 42.200 42.200 43.648 -1.448 RESID 11 (D): H 8.680 8.680 8.338 0.342 RESID 12 (P): HA 4.050 4.050 4.270 -0.220 RESID 12 (P): C 175.290 175.290 175.757 -0.467 RESID 12 (P): CA 66.920 66.920 64.692 2.228 RESID 12 (P): CB 31.950 31.950 32.004 -0.054 RESID 13 (D): N 110.550 110.550 114.384 -3.834 RESID 13 (D): HA 4.632 4.632 4.659 -0.027 RESID 13 (D): C 176.480 176.480 174.271 2.209 RESID 13 (D): CA 54.940 54.940 53.362 1.578 RESID 13 (D): CB 44.410 44.410 41.639 2.771 RESID 13 (D): H 7.990 7.990 8.468 -0.478 RESID 14 (F): N 118.880 118.880 116.534 2.346 RESID 14 (F): HA 5.049 5.049 4.911 0.138 RESID 14 (F): C 174.690 174.690 173.295 1.395 RESID 14 (F): CA 57.600 57.600 57.371 0.229 RESID 14 (F): CB 42.960 42.960 42.775 0.185 RESID 14 (F): H 8.390 8.390 8.127 0.263 RESID 15 (L): N 123.990 123.990 121.592 2.398 RESID 15 (L): HA 4.613 4.613 4.720 -0.107 RESID 15 (L): C 174.780 174.780 174.835 -0.055 RESID 15 (L): CA 53.250 53.250 54.416 -1.167 RESID 15 (L): CB 45.020 45.020 44.261 0.759 RESID 15 (L): H 9.200 9.200 9.123 0.077 RESID 16 (T): N 122.960 122.960 124.220 -1.260 RESID 16 (T): HA 4.849 4.849 4.994 -0.145 RESID 16 (T): C 172.810 172.810 173.542 -0.732 RESID 16 (T): CA 62.690 62.690 62.043 0.647 RESID 16 (T): CB 69.340 69.340 70.506 -1.166 RESID 16 (T): H 9.000 9.000 8.923 0.077 RESID 17 (I): N 126.630 126.630 124.557 2.073 RESID 17 (I): HA 4.439 4.439 4.273 0.166 RESID 17 (I): C 172.580 172.580 173.588 -1.008 RESID 17 (I): CA 60.030 60.030 59.513 0.517 RESID 17 (I): CB 39.450 39.450 41.059 -1.609 RESID 17 (I): H 8.680 8.680 8.432 0.248 RESID 18 (A): N 130.190 130.190 127.134 3.056 RESID 18 (A): HA 5.215 5.215 5.222 -0.007 RESID 18 (A): C 176.660 176.660 175.906 0.754 RESID 18 (A): CA 49.980 49.980 50.270 -0.290 RESID 18 (A): CB 20.570 20.570 21.720 -1.150 RESID 18 (A): H 8.490 8.490 8.353 0.137 RESID 19 (I): N 124.920 124.920 123.960 0.960 RESID 19 (I): HA 4.307 4.307 4.340 -0.033 RESID 19 (I): C 174.710 174.710 174.764 -0.054 RESID 19 (I): CA 60.990 60.990 60.232 0.758 RESID 19 (I): CB 40.900 40.900 40.615 0.285 RESID 19 (I): H 9.590 9.590 8.705 0.885 RESID 20 (R): N 128.960 128.960 128.511 0.449 RESID 20 (R): HA 4.642 4.642 4.411 0.231 RESID 20 (R): C 174.890 174.890 174.861 0.029 RESID 20 (R): CA 56.030 56.030 55.849 0.181 RESID 20 (R): CB 29.530 29.530 30.963 -1.433 RESID 20 (R): H 8.600 8.600 8.625 -0.025 RESID 21 (V): N 120.400 120.400 121.377 -0.977 RESID 21 (V): HA 4.010 4.010 4.156 -0.146 RESID 21 (V): C 174.950 174.950 175.121 -0.171 RESID 21 (V): CA 59.420 59.420 59.663 -0.242 RESID 21 (V): CB 33.280 33.280 34.263 -0.983 RESID 21 (V): H 8.020 8.020 8.308 -0.288 RESID 22 (S): N 118.050 118.050 122.147 -4.097 RESID 22 (S): HA 4.540 4.540 4.759 -0.219 RESID 22 (S): C 174.110 174.110 176.173 -2.063 RESID 22 (S): CA 59.540 59.540 58.821 0.719 RESID 22 (S): CB 63.600 63.600 63.903 -0.303 RESID 22 (S): H 7.770 7.770 8.558 -0.788 RESID 23 (Y): N 120.870 120.870 121.115 -0.245 RESID 23 (Y): HA 4.493 4.493 4.350 0.143 RESID 23 (Y): C 175.310 175.310 176.156 -0.846 RESID 23 (Y): CA 58.210 58.210 58.588 -0.378 RESID 23 (Y): CB 37.880 37.880 38.355 -0.475 RESID 23 (Y): H 8.300 8.300 8.658 -0.358 RESID 24 (A): N 122.670 122.670 118.740 3.930 RESID 24 (A): HA 4.303 4.303 4.264 0.039 RESID 24 (A): C 177.160 177.160 177.409 -0.249 RESID 24 (A): CA 52.520 52.520 52.464 0.056 RESID 24 (A): CB 19.730 19.730 18.990 0.740 RESID 24 (A): H 7.910 7.910 8.477 -0.567 RESID 25 (R): N 119.060 119.060 121.261 -2.201 RESID 25 (R): HA 4.346 4.346 4.264 0.082 RESID 25 (R): C 175.830 175.830 175.955 -0.125 RESID 25 (R): CA 55.550 55.550 56.668 -1.118 RESID 25 (R): CB 30.500 30.500 29.998 0.502 RESID 25 (R): H 8.220 8.220 8.735 -0.515 RESID 26 (V): N 118.660 118.660 114.089 4.571 RESID 26 (V): HA 3.454 3.454 4.490 -1.036 RESID 26 (V): C 175.700 175.700 175.754 -0.054 RESID 26 (V): CA 61.960 61.960 60.310 1.650 RESID 26 (V): CB 32.800 32.800 33.823 -1.023 RESID 26 (V): H 7.650 7.650 7.400 0.250 RESID 27 (S): N 116.090 116.090 121.879 -5.789 RESID 27 (S): HA 4.183 4.183 4.222 -0.039 RESID 27 (S): C 173.750 173.750 175.044 -1.294 RESID 27 (S): CA 58.570 58.570 60.471 -1.901 RESID 27 (S): CB 63.530 63.530 63.541 -0.011 RESID 27 (S): H 8.180 8.180 8.738 -0.558 RESID 28 (E): N 120.070 120.070 119.464 0.606 RESID 28 (E): HA 4.203 4.203 3.822 0.381 RESID 28 (E): C 174.790 174.790 175.161 -0.371 RESID 28 (E): CA 55.550 55.550 55.202 0.348 RESID 28 (E): CB 30.620 30.620 30.997 -0.377 RESID 28 (E): H 7.400 7.400 7.719 -0.319 RESID 29 (F): N 120.340 120.340 120.049 0.291 RESID 29 (F): HA 4.487 4.487 4.541 -0.054 RESID 29 (F): C 174.580 174.580 175.384 -0.804 RESID 29 (F): CA 55.790 55.790 54.847 0.943 RESID 29 (F): CB 39.690 39.690 39.672 0.018 RESID 29 (F): H 7.820 7.820 7.554 0.266 RESID 30 (D): N 123.670 123.670 121.324 2.346 RESID 30 (D): HA 4.817 4.817 4.707 0.110 RESID 30 (D): C 174.040 174.040 174.148 -0.108 RESID 30 (D): CA 53.850 53.850 53.257 0.593 RESID 30 (D): CB 43.450 43.450 42.716 0.734 RESID 30 (D): H 8.420 8.420 8.367 0.053 RESID 31 (V): N 123.010 123.010 124.559 -1.549 RESID 31 (V): HA 4.768 4.768 4.267 0.501 RESID 31 (V): C 173.980 173.980 174.920 -0.940 RESID 31 (V): CA 60.510 60.510 61.480 -0.970 RESID 31 (V): CB 34.730 34.730 32.834 1.896 RESID 31 (V): H 8.270 8.270 8.263 0.007 RESID 32 (Y): N 127.340 127.340 127.937 -0.597 RESID 32 (Y): HA 4.624 4.624 4.816 -0.192 RESID 32 (Y): C 172.990 172.990 174.160 -1.170 RESID 32 (Y): CA 56.520 56.520 56.996 -0.476 RESID 32 (Y): CB 41.870 41.870 40.521 1.349 RESID 32 (Y): H 8.920 8.920 8.779 0.141 RESID 33 (F): N 121.160 121.160 121.201 -0.041 RESID 33 (F): HA 5.106 5.106 5.342 -0.236 RESID 33 (F): C 173.100 173.100 174.780 -1.680 RESID 33 (F): CA 55.310 55.310 55.430 -0.120 RESID 33 (F): CB 40.420 40.420 41.615 -1.196 RESID 33 (F): H 7.510 7.510 8.696 -1.186 RESID 34 (E): N 120.460 120.460 123.016 -2.556 RESID 34 (E): HA 4.099 4.099 4.691 -0.592 RESID 34 (E): C 175.700 175.700 176.141 -0.441 RESID 34 (E): CA 56.640 56.640 55.071 1.569 RESID 34 (E): CB 31.340 31.340 30.409 0.931 RESID 34 (E): H 8.190 8.190 9.097 -0.907 RESID 35 (G): N 117.400 117.400 115.485 1.915 RESID 35 (G): C 173.120 173.120 174.999 -1.879 RESID 35 (G): CA 47.680 47.680 45.990 1.690 RESID 35 (G): H 9.240 9.240 8.309 0.931 RESID 36 (S): N 122.510 122.510 117.534 4.976 RESID 36 (S): HA 4.795 4.795 4.185 0.610 RESID 36 (S): C 172.680 172.680 174.511 -1.831 RESID 36 (S): CA 57.360 57.360 59.824 -2.464 RESID 36 (S): CB 64.500 64.500 62.945 1.555 RESID 36 (S): H 8.930 8.930 8.564 0.366 RESID 37 (D): N 123.120 123.120 123.233 -0.113 RESID 37 (D): HA 5.192 5.192 4.886 0.306 RESID 37 (D): C 174.170 174.170 173.933 0.237 RESID 37 (D): CA 54.340 54.340 54.191 0.149 RESID 37 (D): CB 43.810 43.810 41.844 1.966 RESID 37 (D): H 8.600 8.600 7.801 0.799 RESID 38 (F): N 122.850 122.850 127.589 -4.739 RESID 38 (F): HA 5.053 5.053 5.233 -0.180 RESID 38 (F): C 172.810 172.810 172.878 -0.068 RESID 38 (F): CA 57.000 57.000 56.450 0.549 RESID 38 (F): CB 43.080 43.080 42.499 0.581 RESID 38 (F): H 8.340 8.340 8.637 -0.297 RESID 39 (K): N 126.630 126.630 127.785 -1.155 RESID 39 (K): HA 4.816 4.816 4.938 -0.122 RESID 39 (K): C 172.540 172.540 174.070 -1.530 RESID 39 (K): CA 54.890 54.890 54.110 0.780 RESID 39 (K): CB 36.790 36.790 34.729 2.061 RESID 39 (K): H 8.690 8.690 8.662 0.028 RESID 40 (F): N 123.910 123.910 125.346 -1.436 RESID 40 (F): HA 4.923 4.923 5.201 -0.278 RESID 40 (F): C 171.900 171.900 173.103 -1.203 RESID 40 (F): CA 55.910 55.910 55.577 0.333 RESID 40 (F): CB 43.450 43.450 42.542 0.908 RESID 40 (F): H 8.750 8.750 8.923 -0.173 RESID 41 (Y): N 126.490 126.490 128.209 -1.719 RESID 41 (Y): HA 4.958 4.958 4.888 0.070 RESID 41 (Y): C 173.070 173.070 174.117 -1.047 RESID 41 (Y): CA 55.670 55.670 55.806 -0.136 RESID 41 (Y): CB 41.510 41.510 38.684 2.826 RESID 41 (Y): H 8.450 8.450 8.441 0.009 RESID 42 (A): N 129.720 129.720 126.676 3.044 RESID 42 (A): HA 4.024 4.024 4.864 -0.840 RESID 42 (A): C 174.350 174.350 175.717 -1.367 RESID 42 (A): CA 51.190 51.190 50.971 0.219 RESID 42 (A): CB 20.330 20.330 21.537 -1.207 RESID 42 (A): H 7.970 7.970 8.681 -0.711 RESID 43 (K): N 124.250 124.250 121.981 2.269 RESID 43 (K): HA 3.634 3.634 4.027 -0.393 RESID 43 (K): CA 56.260 56.260 57.637 -1.377 RESID 43 (K): CB 32.860 32.860 29.229 3.631 RESID 43 (K): H 7.850 7.850 8.537 -0.687 RESID 44 (P): HA 4.487 4.487 4.239 0.248 RESID 44 (P): C 173.980 173.980 176.781 -2.801 RESID 44 (P): CA 64.380 64.380 64.478 -0.098 RESID 44 (P): CB 34.010 34.010 31.764 2.246 RESID 45 (Y): N 126.840 126.840 118.287 8.553 RESID 45 (Y): HA 5.274 5.274 4.465 0.809 RESID 45 (Y): C 175.290 175.290 174.730 0.560 RESID 45 (Y): CA 58.330 58.330 58.804 -0.474 RESID 45 (Y): CB 40.300 40.300 37.946 2.354 RESID 45 (Y): H 9.360 9.360 7.683 1.677 RESID 46 (F): N 121.470 121.470 126.190 -4.720 RESID 46 (F): HA 5.422 5.422 5.457 -0.035 RESID 46 (F): C 173.180 173.180 173.868 -0.688 RESID 46 (F): CA 56.520 56.520 55.699 0.821 RESID 46 (F): CB 43.930 43.930 41.635 2.295 RESID 46 (F): H 8.870 8.870 8.588 0.282 RESID 47 (L): N 129.700 129.700 130.756 -1.056 RESID 47 (L): HA 4.565 4.565 4.352 0.213 RESID 47 (L): C 171.770 171.770 174.323 -2.553 RESID 47 (L): CA 53.130 53.130 53.691 -0.561 RESID 47 (L): CB 47.560 47.560 44.846 2.714 RESID 47 (L): H 8.850 8.850 9.086 -0.236 RESID 48 (R): N 127.760 127.760 126.909 0.851 RESID 48 (R): HA 5.283 5.283 5.085 0.198 RESID 48 (R): C 174.090 174.090 174.481 -0.391 RESID 48 (R): CA 54.100 54.100 54.752 -0.652 RESID 48 (R): CB 33.160 33.160 31.466 1.694 RESID 48 (R): H 8.620 8.620 8.136 0.484 RESID 49 (L): N 122.890 122.890 128.581 -5.691 RESID 49 (L): HA 4.855 4.855 4.727 0.128 RESID 49 (L): C 175.880 175.880 175.359 0.521 RESID 49 (L): CA 52.880 52.880 54.072 -1.192 RESID 49 (L): CB 47.800 47.800 46.081 1.719 RESID 49 (L): H 8.970 8.970 9.072 -0.102 RESID 50 (T): N 118.610 118.610 119.019 -0.409 RESID 50 (T): HA 4.862 4.862 5.010 -0.148 RESID 50 (T): C 174.610 174.610 174.515 0.095 RESID 50 (T): CA 61.110 61.110 61.374 -0.264 RESID 50 (T): CB 69.220 69.220 68.599 0.621 RESID 50 (T): H 8.670 8.670 8.374 0.296 RESID 51 (L): N 126.300 126.300 128.432 -2.132 RESID 51 (L): HA 4.302 4.302 4.230 0.072 RESID 51 (L): CA 52.650 52.650 53.996 -1.346 RESID 51 (L): CB 41.950 41.950 41.200 0.750 RESID 51 (L): H 9.540 9.540 8.612 0.928 RESID 52 (P): HA 4.401 4.401 4.215 0.186 RESID 52 (P): C 174.240 174.240 176.534 -2.294 RESID 52 (P): CA 62.690 62.690 64.092 -1.402 RESID 52 (P): CB 30.620 30.620 32.026 -1.406 RESID 53 (G): N 105.990 105.990 105.295 0.695 RESID 53 (G): C 170.520 170.520 172.781 -2.261 RESID 53 (G): CA 43.450 43.450 43.798 -0.348 RESID 53 (G): H 6.550 6.550 6.707 -0.157 RESID 54 (R): N 115.660 115.660 118.156 -2.496 RESID 54 (R): HA 4.347 4.347 4.648 -0.301 RESID 54 (R): C 176.940 176.940 174.576 2.364 RESID 54 (R): CA 55.890 55.890 55.483 0.407 RESID 54 (R): CB 32.310 32.310 34.896 -2.586 RESID 54 (R): H 8.210 8.210 8.280 -0.070 RESID 55 (I): N 118.910 118.910 123.248 -4.338 RESID 55 (I): HA 5.003 5.003 4.637 0.366 RESID 55 (I): C 175.310 175.310 175.447 -0.137 RESID 55 (I): CA 58.500 58.500 58.769 -0.269 RESID 55 (I): CB 40.950 40.950 39.624 1.326 RESID 55 (I): H 8.640 8.640 8.572 0.068 RESID 56 (V): N 118.140 118.140 125.642 -7.502 RESID 56 (V): HA 4.438 4.438 3.986 0.452 RESID 56 (V): C 172.920 172.920 175.020 -2.100 RESID 56 (V): CA 60.510 60.510 63.296 -2.786 RESID 56 (V): CB 34.850 34.850 32.865 1.985 RESID 56 (V): H 8.330 8.330 7.914 0.416 RESID 57 (E): N 123.300 123.300 128.456 -5.156 RESID 57 (E): HA 4.358 4.358 4.803 -0.445 RESID 57 (E): C 176.350 176.350 175.282 1.068 RESID 57 (E): CA 55.890 55.890 56.154 -0.264 RESID 57 (E): CB 29.880 29.880 30.639 -0.759 RESID 57 (E): H 8.380 8.380 8.723 -0.343 RESID 58 (N): N 121.570 121.570 125.210 -3.640 RESID 58 (N): HA 4.764 4.764 4.862 -0.098 RESID 58 (N): C 176.120 176.120 175.067 1.053 RESID 58 (N): CA 52.760 52.760 53.957 -1.197 RESID 58 (N): CB 38.970 38.970 39.447 -0.477 RESID 58 (N): H 8.360 8.360 9.083 -0.723 RESID 59 (G): N 112.050 112.050 109.237 2.813 RESID 59 (G): C 174.840 174.840 174.466 0.374 RESID 59 (G): CA 45.380 45.380 45.628 -0.248 RESID 59 (G): H 9.350 9.350 8.670 0.680 RESID 60 (S): N 115.430 115.430 119.768 -4.338 RESID 60 (S): HA 4.536 4.536 4.376 0.160 RESID 60 (S): C 174.140 174.140 173.762 0.378 RESID 60 (S): CA 58.810 58.810 59.539 -0.730 RESID 60 (S): CB 64.140 64.140 63.557 0.583 RESID 60 (S): H 8.350 8.350 7.822 0.528 RESID 61 (E): N 122.950 122.950 121.397 1.553 RESID 61 (E): HA 4.525 4.525 4.644 -0.119 RESID 61 (E): C 175.550 175.550 174.727 0.823 RESID 61 (E): CA 56.520 56.520 55.840 0.680 RESID 61 (E): CB 29.530 29.530 31.984 -2.454 RESID 61 (E): H 8.910 8.910 8.169 0.741 RESID 62 (Q): N 120.280 120.280 119.495 0.785 RESID 62 (Q): HA 4.601 4.601 4.663 -0.062 RESID 62 (Q): C 175.700 175.700 174.241 1.459 RESID 62 (Q): CA 55.430 55.430 55.646 -0.216 RESID 62 (Q): CB 31.340 31.340 33.222 -1.883 RESID 62 (Q): H 8.310 8.310 8.537 -0.227 RESID 63 (G): N 111.400 111.400 109.163 2.237 RESID 63 (G): C 172.550 172.550 173.165 -0.615 RESID 63 (G): CA 44.690 44.690 44.727 -0.037 RESID 63 (G): H 8.880 8.880 8.482 0.398 RESID 64 (S): N 115.080 115.080 119.348 -4.268 RESID 64 (S): HA 4.629 4.629 4.872 -0.243 RESID 64 (S): C 171.770 171.770 173.354 -1.584 RESID 64 (S): CA 57.120 57.120 57.641 -0.521 RESID 64 (S): CB 65.230 65.230 65.312 -0.082 RESID 64 (S): H 8.280 8.280 9.062 -0.782 RESID 65 (Y): N 124.640 124.640 128.674 -4.034 RESID 65 (Y): HA 5.198 5.198 5.303 -0.105 RESID 65 (Y): C 173.640 173.640 174.680 -1.040 RESID 65 (Y): CA 55.670 55.670 56.947 -1.277 RESID 65 (Y): CB 40.900 40.900 39.736 1.164 RESID 65 (Y): H 8.980 8.980 8.927 0.053 RESID 66 (D): N 128.570 128.570 128.803 -0.233 RESID 66 (D): HA 4.532 4.532 4.696 -0.164 RESID 66 (D): C 175.340 175.340 175.166 0.174 RESID 66 (D): CA 51.800 51.800 51.812 -0.012 RESID 66 (D): CB 41.510 41.510 42.678 -1.168 RESID 66 (D): H 8.000 8.000 8.222 -0.222 RESID 67 (A): N 127.520 127.520 129.551 -2.031 RESID 67 (A): HA 3.597 3.597 3.843 -0.246 RESID 67 (A): C 178.770 178.770 178.523 0.247 RESID 67 (A): CA 53.850 53.850 54.635 -0.785 RESID 67 (A): CB 18.640 18.640 18.643 -0.003 RESID 67 (A): H 8.460 8.460 8.484 -0.024 RESID 68 (D): N 117.850 117.850 117.714 0.136 RESID 68 (D): HA 4.340 4.340 4.414 -0.074 RESID 68 (D): C 177.780 177.780 177.798 -0.018 RESID 68 (D): CA 56.760 56.760 56.422 0.338 RESID 68 (D): CB 40.900 40.900 40.937 -0.037 RESID 68 (D): H 7.980 7.980 8.335 -0.355 RESID 69 (K): N 115.790 115.790 118.096 -2.306 RESID 69 (K): HA 4.119 4.119 4.154 -0.035 RESID 69 (K): C 177.130 177.130 177.010 0.120 RESID 69 (K): CA 56.150 56.150 56.592 -0.442 RESID 69 (K): CB 34.010 34.010 33.031 0.980 RESID 69 (K): H 7.390 7.390 7.953 -0.563 RESID 70 (G): N 110.040 110.040 107.513 2.527 RESID 70 (G): C 174.040 174.040 173.307 0.733 RESID 70 (G): CA 46.830 46.830 45.525 1.305 RESID 70 (G): H 8.030 8.030 7.691 0.339 RESID 71 (I): N 115.810 115.810 119.049 -3.239 RESID 71 (I): HA 4.861 4.861 4.400 0.461 RESID 71 (I): C 175.520 175.520 173.619 1.901 RESID 71 (I): CA 59.420 59.420 60.888 -1.468 RESID 71 (I): CB 42.240 42.240 41.937 0.303 RESID 71 (I): H 6.990 6.990 7.925 -0.935 RESID 72 (F): N 132.630 132.630 129.166 3.464 RESID 72 (F): HA 5.377 5.377 5.651 -0.274 RESID 72 (F): C 173.310 173.310 173.797 -0.487 RESID 72 (F): CA 56.150 56.150 54.934 1.216 RESID 72 (F): CB 41.630 41.630 41.972 -0.342 RESID 72 (F): H 9.720 9.720 9.059 0.661 RESID 73 (T): N 124.190 124.190 124.585 -0.395 RESID 73 (T): HA 5.047 5.047 5.018 0.029 RESID 73 (T): C 172.660 172.660 172.522 0.138 RESID 73 (T): CA 61.480 61.480 60.649 0.831 RESID 73 (T): CB 69.950 69.950 70.882 -0.932 RESID 73 (T): H 8.610 8.610 8.687 -0.077 RESID 74 (I): N 125.780 125.780 125.634 0.146 RESID 74 (I): HA 4.557 4.557 5.045 -0.488 RESID 74 (I): C 171.480 171.480 173.573 -2.093 RESID 74 (I): CA 59.060 59.060 59.625 -0.565 RESID 74 (I): CB 41.510 41.510 41.846 -0.336 RESID 74 (I): H 8.850 8.850 8.282 0.568 RESID 75 (R): N 127.330 127.330 128.018 -0.688 RESID 75 (R): HA 4.859 4.859 4.601 0.258 RESID 75 (R): C 174.790 174.790 174.868 -0.078 RESID 75 (R): CA 54.460 54.460 55.220 -0.760 RESID 75 (R): CB 31.460 31.460 31.463 -0.003 RESID 75 (R): H 8.320 8.320 8.750 -0.430 RESID 76 (L): N 125.120 125.120 122.171 2.949 RESID 76 (L): HA 4.819 4.819 4.858 -0.039 RESID 76 (L): CA 50.530 50.530 52.014 -1.484 RESID 76 (L): CB 43.070 43.070 45.150 -2.080 RESID 76 (L): H 9.300 9.300 8.126 1.174 RESID 77 (P): HA 4.114 4.114 4.638 -0.524 RESID 77 (P): C 176.430 176.430 176.387 0.043 RESID 77 (P): CA 62.080 62.080 61.892 0.188 RESID 77 (P): CB 31.220 31.220 32.516 -1.296 RESID 78 (K): N 122.800 122.800 120.178 2.622 RESID 78 (K): HA 4.062 4.062 4.409 -0.347 RESID 78 (K): C 176.590 176.590 176.691 -0.101 RESID 78 (K): CA 57.730 57.730 54.718 3.012 RESID 78 (K): CB 32.800 32.800 34.166 -1.366 RESID 78 (K): H 7.790 7.790 7.822 -0.032 RESID 79 (E): N 124.540 124.540 122.779 1.761 RESID 79 (E): HA 3.689 3.689 4.277 -0.588 RESID 79 (E): C 176.300 176.300 175.822 0.478 RESID 79 (E): CA 59.420 59.420 57.779 1.641 RESID 79 (E): CB 30.500 30.500 30.240 0.260 RESID 79 (E): H 8.520 8.520 8.819 -0.299 RESID 80 (T): N 115.960 115.960 115.882 0.078 RESID 80 (T): HA 4.485 4.485 4.638 -0.153 RESID 80 (T): CA 59.120 59.120 59.418 -0.298 RESID 80 (T): CB 69.330 69.330 70.133 -0.803 RESID 80 (T): H 9.070 9.070 7.645 1.425 RESID 81 (P): HA 4.070 4.070 4.151 -0.081 RESID 81 (P): C 177.860 177.860 178.357 -0.497 RESID 81 (P): CA 63.900 63.900 63.452 0.449 RESID 81 (P): CB 31.460 31.460 31.927 -0.467 RESID 82 (G): N 113.580 113.580 108.669 4.911 RESID 82 (G): C 174.870 174.870 173.950 0.920 RESID 82 (G): CA 45.140 45.140 44.947 0.193 RESID 82 (G): H 9.150 9.150 8.528 0.622 RESID 83 (Q): N 122.820 122.820 120.372 2.448 RESID 83 (Q): HA 4.159 4.159 4.366 -0.207 RESID 83 (Q): C 175.180 175.180 174.418 0.762 RESID 83 (Q): CA 56.390 56.390 55.371 1.019 RESID 83 (Q): CB 29.410 29.410 30.596 -1.186 RESID 83 (Q): H 7.960 7.960 7.393 0.567 RESID 84 (H): N 131.340 131.340 124.367 6.973 RESID 84 (H): HA 4.299 4.299 4.922 -0.623 RESID 84 (H): C 175.300 175.300 174.186 1.114 RESID 84 (H): CA 56.640 56.640 53.498 3.142 RESID 84 (H): CB 30.980 30.980 32.117 -1.137 RESID 84 (H): H 9.220 9.220 8.599 0.621 RESID 85 (F): N 130.320 130.320 126.670 3.650 RESID 85 (F): HA 4.722 4.722 4.447 0.275 RESID 85 (F): C 174.890 174.890 175.489 -0.599 RESID 85 (F): CA 54.580 54.580 55.700 -1.120 RESID 85 (F): CB 36.430 36.430 37.400 -0.970 RESID 85 (F): H 9.130 9.130 9.036 0.094 RESID 86 (E): N 126.010 126.010 123.606 2.404 RESID 86 (E): HA 4.199 4.199 3.926 0.273 RESID 86 (E): C 177.000 177.000 177.452 -0.452 RESID 86 (E): CA 55.910 55.910 56.278 -0.368 RESID 86 (E): CB 30.620 30.620 30.644 -0.024 RESID 86 (E): H 8.900 8.900 7.744 1.156 RESID 87 (G): N 108.540 108.540 107.897 0.643 RESID 87 (G): C 177.370 177.370 175.415 1.955 RESID 87 (G): CA 46.590 46.590 46.275 0.315 RESID 87 (G): H 8.610 8.610 8.666 -0.056 RESID 88 (L): N 119.830 119.830 119.888 -0.058 RESID 88 (L): HA 3.775 3.775 4.025 -0.250 RESID 88 (L): C 177.500 177.500 178.454 -0.954 RESID 88 (L): CA 57.850 57.850 57.580 0.270 RESID 88 (L): CB 40.780 40.780 41.978 -1.198 RESID 88 (L): H 8.370 8.370 7.973 0.397 RESID 89 (N): N 112.390 112.390 115.389 -2.999 RESID 89 (N): HA 4.524 4.524 4.689 -0.165 RESID 89 (N): C 175.440 175.440 175.042 0.398 RESID 89 (N): CA 54.340 54.340 54.124 0.216 RESID 89 (N): CB 37.030 37.030 38.181 -1.151 RESID 89 (N): H 8.470 8.470 8.370 0.100 RESID 90 (M): N 117.460 117.460 116.255 1.205 RESID 90 (M): HA 4.626 4.626 4.448 0.178 RESID 90 (M): C 176.040 176.040 176.958 -0.918 RESID 90 (M): CA 54.340 54.340 55.576 -1.236 RESID 90 (M): CB 32.550 32.550 33.579 -1.029 RESID 90 (M): H 7.460 7.460 7.276 0.184 RESID 91 (L): N 121.330 121.330 122.553 -1.223 RESID 91 (L): HA 4.277 4.277 4.182 0.095 RESID 91 (L): C 176.870 176.870 176.516 0.354 RESID 91 (L): CA 56.390 56.390 56.517 -0.127 RESID 91 (L): CB 42.480 42.480 42.351 0.129 RESID 91 (L): H 7.280 7.280 7.935 -0.655 RESID 92 (T): N 113.970 113.970 113.222 0.748 RESID 92 (T): HA 4.582 4.582 4.513 0.069 RESID 92 (T): C 173.180 173.180 172.918 0.262 RESID 92 (T): CA 60.390 60.390 60.777 -0.387 RESID 92 (T): CB 71.160 71.160 70.420 0.740 RESID 92 (T): H 8.110 8.110 7.964 0.146 RESID 93 (A): N 124.650 124.650 124.201 0.449 RESID 93 (A): HA 4.245 4.245 4.891 -0.646 RESID 93 (A): C 177.650 177.650 176.929 0.721 RESID 93 (A): CA 52.640 52.640 51.406 1.234 RESID 93 (A): CB 19.670 19.670 19.749 -0.079 RESID 93 (A): H 8.430 8.430 8.338 0.092 RESID 94 (L): N 123.150 123.150 121.563 1.587 RESID 94 (L): HA 4.450 4.450 4.778 -0.328 RESID 94 (L): C 177.420 177.420 176.485 0.935 RESID 94 (L): CA 54.940 54.940 54.342 0.598 RESID 94 (L): CB 42.480 42.480 42.613 -0.133 RESID 94 (L): H 8.450 8.450 8.334 0.116 RESID 95 (L): N 124.390 124.390 125.733 -1.343 RESID 95 (L): HA 4.409 4.409 4.735 -0.326 RESID 95 (L): C 175.990 175.990 176.893 -0.903 RESID 95 (L): CA 55.060 55.060 54.833 0.227 RESID 95 (L): CB 42.360 42.360 41.689 0.671 RESID 95 (L): H 8.380 8.380 8.583 -0.203 N HA C CA CB H RESID 3 (T): 5.419 0.371 ----- -0.022 0.933 0.578 RESID 4 (P): ----- 0.015 -0.071 -0.144 -1.021 ----- RESID 5 (A): -0.645 -0.167 -0.398 1.333 1.152 0.095 RESID 6 (F): -3.153 1.084 -2.170 -1.719 2.974 0.147 RESID 7 (D): -0.210 -0.060 -0.016 -0.406 -0.149 0.629 RESID 8 (L): 1.915 0.517 -1.026 -0.289 1.888 0.303 RESID 9 (S): -1.654 -0.355 -1.241 -0.202 0.055 0.050 RESID 10 (Q): -7.351 0.897 -1.573 -0.493 1.797 0.403 RESID 11 (D): 1.809 -0.223 ----- 1.599 -1.448 0.342 RESID 12 (P): ----- -0.220 -0.467 2.228 -0.054 ----- RESID 13 (D): -3.834 -0.027 2.209 1.578 2.771 -0.478 RESID 14 (F): 2.346 0.138 1.395 0.229 0.185 0.263 RESID 15 (L): 2.398 -0.107 -0.055 -1.167 0.759 0.077 RESID 16 (T): -1.260 -0.145 -0.732 0.647 -1.166 0.077 RESID 17 (I): 2.073 0.166 -1.008 0.517 -1.609 0.248 RESID 18 (A): 3.056 -0.007 0.754 -0.290 -1.150 0.137 RESID 19 (I): 0.960 -0.033 -0.054 0.758 0.285 0.885 RESID 20 (R): 0.449 0.231 0.029 0.181 -1.433 -0.025 RESID 21 (V): -0.977 -0.146 -0.171 -0.242 -0.983 -0.288 RESID 22 (S): -4.097 -0.219 -2.063 0.719 -0.303 -0.788 RESID 23 (Y): -0.245 0.143 -0.846 -0.378 -0.475 -0.358 RESID 24 (A): 3.930 0.039 -0.249 0.056 0.740 -0.567 RESID 25 (R): -2.201 0.082 -0.125 -1.118 0.502 -0.515 RESID 26 (V): 4.571 -1.036 -0.054 1.650 -1.023 0.250 RESID 27 (S): -5.789 -0.039 -1.294 -1.901 -0.011 -0.558 RESID 28 (E): 0.606 0.381 -0.371 0.348 -0.377 -0.319 RESID 29 (F): 0.291 -0.054 -0.804 0.943 0.018 0.266 RESID 30 (D): 2.346 0.110 -0.108 0.593 0.734 0.053 RESID 31 (V): -1.549 0.501 -0.940 -0.970 1.896 0.007 RESID 32 (Y): -0.597 -0.192 -1.170 -0.476 1.349 0.141 RESID 33 (F): -0.041 -0.236 -1.680 -0.120 -1.196 -1.186 RESID 34 (E): -2.556 -0.592 -0.441 1.569 0.931 -0.907 RESID 35 (G): 1.915 ----- -1.879 1.690 ----- 0.931 RESID 36 (S): 4.976 0.610 -1.831 -2.464 1.555 0.366 RESID 37 (D): -0.113 0.306 0.237 0.149 1.966 0.799 RESID 38 (F): -4.739 -0.180 -0.068 0.549 0.581 -0.297 RESID 39 (K): -1.155 -0.122 -1.530 0.780 2.061 0.028 RESID 40 (F): -1.436 -0.278 -1.203 0.333 0.908 -0.173 RESID 41 (Y): -1.719 0.070 -1.047 -0.136 2.826 0.009 RESID 42 (A): 3.044 -0.840 -1.367 0.219 -1.207 -0.711 RESID 43 (K): 2.269 -0.393 ----- -1.377 3.631 -0.687 RESID 44 (P): ----- 0.248 -2.801 -0.098 2.246 ----- RESID 45 (Y): 8.553 0.809 0.560 -0.474 2.354 1.677 RESID 46 (F): -4.720 -0.035 -0.688 0.821 2.295 0.282 RESID 47 (L): -1.056 0.213 -2.553 -0.561 2.714 -0.236 RESID 48 (R): 0.851 0.198 -0.391 -0.652 1.694 0.484 RESID 49 (L): -5.691 0.128 0.521 -1.192 1.719 -0.102 RESID 50 (T): -0.409 -0.148 0.095 -0.264 0.621 0.296 RESID 51 (L): -2.132 0.072 ----- -1.346 0.750 0.928 RESID 52 (P): ----- 0.186 -2.294 -1.402 -1.406 ----- RESID 53 (G): 0.695 ----- -2.261 -0.348 ----- -0.157 RESID 54 (R): -2.496 -0.301 2.364 0.407 -2.586 -0.070 RESID 55 (I): -4.338 0.366 -0.137 -0.269 1.326 0.068 RESID 56 (V): -7.502 0.452 -2.100 -2.786 1.985 0.416 RESID 57 (E): -5.156 -0.445 1.068 -0.264 -0.759 -0.343 RESID 58 (N): -3.640 -0.098 1.053 -1.197 -0.477 -0.723 RESID 59 (G): 2.813 ----- 0.374 -0.248 ----- 0.680 RESID 60 (S): -4.338 0.160 0.378 -0.730 0.583 0.528 RESID 61 (E): 1.553 -0.119 0.823 0.680 -2.454 0.741 RESID 62 (Q): 0.785 -0.062 1.459 -0.216 -1.883 -0.227 RESID 63 (G): 2.237 ----- -0.615 -0.037 ----- 0.398 RESID 64 (S): -4.268 -0.243 -1.584 -0.521 -0.082 -0.782 RESID 65 (Y): -4.034 -0.105 -1.040 -1.277 1.164 0.053 RESID 66 (D): -0.233 -0.164 0.174 -0.012 -1.168 -0.222 RESID 67 (A): -2.031 -0.246 0.247 -0.785 -0.003 -0.024 RESID 68 (D): 0.136 -0.074 -0.018 0.338 -0.037 -0.355 RESID 69 (K): -2.306 -0.035 0.120 -0.442 0.980 -0.563 RESID 70 (G): 2.527 ----- 0.733 1.305 ----- 0.339 RESID 71 (I): -3.239 0.461 1.901 -1.468 0.303 -0.935 RESID 72 (F): 3.464 -0.274 -0.487 1.216 -0.342 0.661 RESID 73 (T): -0.395 0.029 0.138 0.831 -0.932 -0.077 RESID 74 (I): 0.146 -0.488 -2.093 -0.565 -0.336 0.568 RESID 75 (R): -0.688 0.258 -0.078 -0.760 -0.003 -0.430 RESID 76 (L): 2.949 -0.039 ----- -1.484 -2.080 1.174 RESID 77 (P): ----- -0.524 0.043 0.188 -1.296 ----- RESID 78 (K): 2.622 -0.347 -0.101 3.012 -1.366 -0.032 RESID 79 (E): 1.761 -0.588 0.478 1.641 0.260 -0.299 RESID 80 (T): 0.078 -0.153 ----- -0.298 -0.803 1.425 RESID 81 (P): ----- -0.081 -0.497 0.449 -0.467 ----- RESID 82 (G): 4.911 ----- 0.920 0.193 ----- 0.622 RESID 83 (Q): 2.448 -0.207 0.762 1.019 -1.186 0.567 RESID 84 (H): 6.973 -0.623 1.114 3.142 -1.137 0.621 RESID 85 (F): 3.650 0.275 -0.599 -1.120 -0.970 0.094 RESID 86 (E): 2.404 0.273 -0.452 -0.368 -0.024 1.156 RESID 87 (G): 0.643 ----- 1.955 0.315 ----- -0.056 RESID 88 (L): -0.058 -0.250 -0.954 0.270 -1.198 0.397 RESID 89 (N): -2.999 -0.165 0.398 0.216 -1.151 0.100 RESID 90 (M): 1.205 0.178 -0.918 -1.236 -1.029 0.184 RESID 91 (L): -1.223 0.095 0.354 -0.127 0.129 -0.655 RESID 92 (T): 0.748 0.069 0.262 -0.387 0.740 0.146 RESID 93 (A): 0.449 -0.646 0.721 1.234 -0.079 0.092 RESID 94 (L): 1.587 -0.328 0.935 0.598 -0.133 0.116 RESID 95 (L): -1.343 -0.326 -0.903 0.227 0.671 -0.203 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 88 Average Difference: 0.121 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 101 Average Difference: 0.049 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 88 Average Difference: 0.313 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 94 Average Difference: 0.007 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 87 Average Difference: -0.204 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 88 Average Difference: -0.092 +/- 0.536 ppm