For BMRB entry 19274: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.375 -1.305 RESID 3 (H): CB 31.760 31.760 30.074 1.686 RESID 4 (M): N 120.140 120.140 123.777 -3.637 RESID 4 (M): HA 4.390 4.390 4.760 -0.370 RESID 4 (M): CA 55.160 55.160 54.781 0.379 RESID 4 (M): CB 32.400 32.400 34.640 -2.240 RESID 4 (M): H 8.380 8.380 8.512 -0.132 RESID 5 (N): N 119.370 119.370 123.966 -4.596 RESID 5 (N): CA 53.670 53.670 53.073 0.597 RESID 5 (N): CB 38.690 38.690 37.618 1.071 RESID 5 (N): H 8.360 8.360 8.921 -0.561 RESID 6 (H): HA 4.700 4.700 4.626 0.074 RESID 6 (H): C 174.900 174.900 174.859 0.041 RESID 6 (H): CA 56.100 56.100 56.222 -0.122 RESID 6 (H): CB 29.920 29.920 31.678 -1.758 RESID 7 (I): N 121.430 121.430 123.777 -2.347 RESID 7 (I): HA 4.080 4.080 4.054 0.026 RESID 7 (I): C 175.940 175.940 175.144 0.796 RESID 7 (I): CA 61.711 61.711 60.846 0.865 RESID 7 (I): CB 38.560 38.560 37.629 0.931 RESID 7 (I): H 8.090 8.090 7.579 0.511 RESID 8 (N): N 121.280 121.280 128.389 -7.109 RESID 8 (N): HA 4.880 4.880 4.954 -0.074 RESID 8 (N): C 175.360 175.360 174.479 0.881 RESID 8 (N): CA 53.630 53.630 52.205 1.425 RESID 8 (N): CB 39.590 39.590 37.926 1.664 RESID 8 (N): H 8.520 8.520 8.648 -0.128 RESID 9 (T): N 112.710 112.710 118.488 -5.778 RESID 9 (T): HA 4.370 4.370 4.589 -0.219 RESID 9 (T): C 174.690 174.690 174.943 -0.253 RESID 9 (T): CA 62.100 62.100 62.042 0.057 RESID 9 (T): CB 71.021 71.021 69.934 1.087 RESID 9 (T): H 8.020 8.020 7.859 0.161 RESID 10 (K): N 122.130 122.130 126.722 -4.592 RESID 10 (K): HA 3.260 3.260 3.831 -0.571 RESID 10 (K): C 177.710 177.710 177.509 0.201 RESID 10 (K): CA 60.200 60.200 58.464 1.736 RESID 10 (K): CB 32.070 32.070 31.610 0.460 RESID 10 (K): H 8.390 8.390 9.008 -0.618 RESID 11 (A): N 118.760 118.760 122.152 -3.392 RESID 11 (A): HA 4.040 4.040 4.145 -0.105 RESID 11 (A): C 180.540 180.540 179.385 1.155 RESID 11 (A): CA 54.991 54.991 54.466 0.525 RESID 11 (A): CB 18.050 18.050 18.402 -0.352 RESID 11 (A): H 8.120 8.120 8.168 -0.048 RESID 12 (Q): N 116.840 116.840 118.566 -1.726 RESID 12 (Q): HA 4.040 4.040 4.004 0.036 RESID 12 (Q): C 178.940 178.940 178.441 0.499 RESID 12 (Q): CA 58.561 58.561 58.668 -0.107 RESID 12 (Q): CB 29.120 29.120 28.513 0.607 RESID 12 (Q): H 7.700 7.700 7.572 0.128 RESID 13 (V): N 121.610 121.610 119.228 2.382 RESID 13 (V): HA 3.460 3.460 3.714 -0.254 RESID 13 (V): C 176.920 176.920 177.211 -0.291 RESID 13 (V): CA 66.491 66.491 64.848 1.643 RESID 13 (V): CB 31.310 31.310 31.451 -0.141 RESID 13 (V): H 7.990 7.990 7.322 0.668 RESID 14 (I): N 118.850 118.850 119.423 -0.573 RESID 14 (I): HA 3.800 3.800 3.956 -0.156 RESID 14 (I): C 178.130 178.130 178.284 -0.154 RESID 14 (I): CA 65.410 65.410 64.913 0.497 RESID 14 (I): CB 37.170 37.170 37.700 -0.530 RESID 14 (I): H 8.220 8.220 7.288 0.932 RESID 15 (E): N 118.090 118.090 118.596 -0.506 RESID 15 (E): HA 3.960 3.960 4.087 -0.127 RESID 15 (E): C 178.310 178.310 178.762 -0.452 RESID 15 (E): CA 59.340 59.340 58.444 0.896 RESID 15 (E): CB 29.260 29.260 28.790 0.471 RESID 15 (E): H 7.940 7.940 8.228 -0.288 RESID 16 (A): N 120.860 120.860 122.364 -1.504 RESID 16 (A): HA 4.130 4.130 4.151 -0.021 RESID 16 (A): C 180.840 180.840 179.867 0.973 RESID 16 (A): CA 54.801 54.801 54.785 0.016 RESID 16 (A): CB 17.790 17.790 17.964 -0.174 RESID 16 (A): H 7.560 7.560 7.391 0.169 RESID 17 (F): N 116.830 116.830 116.883 -0.053 RESID 17 (F): HA 4.390 4.390 4.220 0.170 RESID 17 (F): C 177.550 177.550 177.731 -0.181 RESID 17 (F): CA 59.931 59.931 61.974 -2.043 RESID 17 (F): CB 37.890 37.890 38.063 -0.173 RESID 17 (F): H 7.730 7.730 7.742 -0.012 RESID 18 (K): N 119.360 119.360 118.734 0.626 RESID 18 (K): HA 3.970 3.970 4.198 -0.228 RESID 18 (K): C 178.860 178.860 177.828 1.032 RESID 18 (K): CA 59.631 59.631 58.904 0.727 RESID 18 (K): CB 32.460 32.460 32.479 -0.019 RESID 18 (K): H 8.290 8.290 7.400 0.890 RESID 19 (V): N 116.479 116.479 118.461 -1.982 RESID 19 (V): HA 3.650 3.650 3.712 -0.062 RESID 19 (V): C 177.020 177.020 177.033 -0.013 RESID 19 (V): CA 65.051 65.051 65.326 -0.275 RESID 19 (V): CB 31.990 31.990 32.022 -0.032 RESID 19 (V): H 7.400 7.400 7.650 -0.250 RESID 20 (F): N 118.120 118.120 118.584 -0.464 RESID 20 (F): HA 4.330 4.330 4.156 0.174 RESID 20 (F): C 175.750 175.750 175.914 -0.164 RESID 20 (F): CA 58.791 58.791 59.419 -0.628 RESID 20 (F): CB 39.980 39.980 39.484 0.496 RESID 20 (F): H 7.260 7.260 7.463 -0.203 RESID 21 (D): N 120.640 120.640 119.337 1.303 RESID 21 (D): HA 5.130 5.130 4.482 0.648 RESID 21 (D): C 176.520 176.520 176.480 0.040 RESID 21 (D): CA 52.540 52.540 53.361 -0.821 RESID 21 (D): CB 39.980 39.980 39.890 0.090 RESID 21 (D): H 7.910 7.910 8.017 -0.107 RESID 22 (R): N 124.740 124.740 122.962 1.778 RESID 22 (R): HA 4.130 4.130 4.256 -0.126 RESID 22 (R): C 177.980 177.980 177.309 0.671 RESID 22 (R): CA 58.431 58.431 57.308 1.123 RESID 22 (R): CB 30.390 30.390 30.332 0.058 RESID 22 (R): H 8.120 8.120 7.720 0.400 RESID 23 (D): N 116.400 116.400 118.593 -2.193 RESID 23 (D): HA 4.750 4.750 4.544 0.206 RESID 23 (D): C 176.750 176.750 176.573 0.177 RESID 23 (D): CA 54.721 54.721 54.139 0.582 RESID 23 (D): CB 41.220 41.220 41.395 -0.175 RESID 23 (D): H 8.670 8.670 7.976 0.694 RESID 24 (G): N 110.310 110.310 107.310 3.000 RESID 24 (G): C 175.410 175.410 174.899 0.511 RESID 24 (G): CA 47.064 47.064 45.093 1.971 RESID 24 (G): H 8.000 8.000 7.940 0.060 RESID 25 (N): N 118.870 118.870 118.791 0.079 RESID 25 (N): HA 4.860 4.860 4.418 0.442 RESID 25 (N): C 176.610 176.610 176.667 -0.057 RESID 25 (N): CA 53.150 53.150 54.274 -1.124 RESID 25 (N): CB 39.430 39.430 38.930 0.500 RESID 25 (N): H 9.250 9.250 8.617 0.633 RESID 26 (G): N 110.130 110.130 108.627 1.503 RESID 26 (G): C 173.300 173.300 173.139 0.161 RESID 26 (G): CA 45.590 45.590 46.046 -0.456 RESID 26 (G): H 10.110 10.110 8.666 1.444 RESID 27 (Y): N 118.030 118.030 120.156 -2.126 RESID 27 (Y): HA 5.650 5.650 5.518 0.132 RESID 27 (Y): C 176.130 176.130 174.695 1.435 RESID 27 (Y): CA 57.291 57.291 55.536 1.755 RESID 27 (Y): CB 41.490 41.490 40.873 0.617 RESID 27 (Y): H 8.010 8.010 7.379 0.631 RESID 28 (V): N 111.260 111.260 120.409 -9.149 RESID 28 (V): HA 5.140 5.140 4.682 0.458 RESID 28 (V): C 175.330 175.330 176.638 -1.308 RESID 28 (V): CA 59.091 59.091 60.263 -1.171 RESID 28 (V): CB 36.340 36.340 35.452 0.888 RESID 28 (V): H 8.810 8.810 9.069 -0.259 RESID 29 (T): N 111.560 111.560 114.333 -2.773 RESID 29 (T): HA 4.680 4.680 4.634 0.046 RESID 29 (T): C 176.260 176.260 175.929 0.331 RESID 29 (T): CA 60.761 60.761 61.818 -1.057 RESID 29 (T): CB 69.981 69.981 70.032 -0.051 RESID 29 (T): H 7.450 7.450 8.406 -0.956 RESID 30 (V): N 119.990 119.990 120.590 -0.600 RESID 30 (V): HA 3.560 3.560 3.806 -0.246 RESID 30 (V): C 177.080 177.080 176.867 0.213 RESID 30 (V): CA 65.941 65.941 65.355 0.586 RESID 30 (V): CB 31.400 31.400 32.101 -0.701 RESID 30 (V): H 7.990 7.990 8.040 -0.050 RESID 31 (D): N 117.730 117.730 119.508 -1.778 RESID 31 (D): HA 4.320 4.320 4.297 0.023 RESID 31 (D): C 178.650 178.650 177.819 0.831 RESID 31 (D): CA 57.411 57.411 58.071 -0.660 RESID 31 (D): CB 40.710 40.710 40.682 0.028 RESID 31 (D): H 8.060 8.060 8.546 -0.486 RESID 32 (Y): N 121.060 121.060 120.193 0.867 RESID 32 (Y): HA 4.200 4.200 4.067 0.133 RESID 32 (Y): C 177.040 177.040 177.098 -0.058 RESID 32 (Y): CA 61.171 61.171 60.904 0.267 RESID 32 (Y): CB 37.840 37.840 38.316 -0.476 RESID 32 (Y): H 7.760 7.760 7.486 0.274 RESID 33 (L): N 120.480 120.480 120.757 -0.277 RESID 33 (L): HA 3.950 3.950 4.202 -0.252 RESID 33 (L): C 178.060 178.060 178.913 -0.853 RESID 33 (L): CA 58.780 58.780 58.530 0.250 RESID 33 (L): CB 42.140 42.140 42.135 0.005 RESID 33 (L): H 8.170 8.170 7.776 0.394 RESID 34 (R): N 115.900 115.900 117.517 -1.617 RESID 34 (R): HA 3.690 3.690 4.009 -0.319 RESID 34 (R): C 178.210 178.210 178.465 -0.255 RESID 34 (R): CA 60.381 60.381 59.351 1.030 RESID 34 (R): CB 30.330 30.330 30.068 0.262 RESID 34 (R): H 8.260 8.260 8.225 0.035 RESID 35 (K): N 119.800 119.800 120.711 -0.911 RESID 35 (K): HA 3.960 3.960 3.946 0.014 RESID 35 (K): CA 59.851 59.851 59.551 0.300 RESID 35 (K): CB 32.610 32.610 32.157 0.453 RESID 35 (K): H 7.460 7.460 7.538 -0.078 RESID 36 (V): N 119.380 119.380 119.346 0.034 RESID 36 (V): HA 3.500 3.500 3.791 -0.291 RESID 36 (V): C 178.790 178.790 177.454 1.336 RESID 36 (V): CA 66.191 66.191 65.072 1.119 RESID 36 (V): CB 31.820 31.820 31.537 0.283 RESID 36 (V): H 8.020 8.020 7.457 0.563 RESID 37 (L): N 116.970 116.970 118.027 -1.057 RESID 37 (L): HA 4.060 4.060 4.186 -0.126 RESID 37 (L): C 179.560 179.560 177.718 1.842 RESID 37 (L): CA 57.991 57.991 56.386 1.605 RESID 37 (L): CB 41.010 41.010 41.156 -0.145 RESID 37 (L): H 8.250 8.250 7.350 0.900 RESID 38 (N): N 116.710 116.710 118.398 -1.688 RESID 38 (N): HA 4.580 4.580 4.533 0.047 RESID 38 (N): C 177.520 177.520 177.925 -0.405 RESID 38 (N): CA 55.950 55.950 55.737 0.213 RESID 38 (N): CB 39.090 39.090 38.882 0.208 RESID 38 (N): H 8.120 8.120 8.037 0.083 RESID 39 (E): N 118.700 118.700 121.406 -2.706 RESID 39 (E): HA 4.250 4.250 4.106 0.143 RESID 39 (E): C 177.680 177.680 178.305 -0.625 RESID 39 (E): CA 57.801 57.801 58.780 -0.979 RESID 39 (E): CB 29.570 29.570 29.793 -0.223 RESID 39 (E): H 7.800 7.800 8.121 -0.321 RESID 40 (L): N 118.760 118.760 119.139 -0.379 RESID 40 (L): HA 4.370 4.370 4.515 -0.145 RESID 40 (L): C 177.940 177.940 177.561 0.379 RESID 40 (L): CA 55.751 55.751 54.038 1.713 RESID 40 (L): CB 42.130 42.130 41.315 0.815 RESID 40 (L): H 7.710 7.710 7.905 -0.195 RESID 41 (G): N 106.700 106.700 108.093 -1.393 RESID 41 (G): CA 46.100 46.100 46.392 -0.292 RESID 41 (G): H 7.780 7.780 7.613 0.167 RESID 42 (D): N 120.920 120.920 119.690 1.230 RESID 42 (D): HA 4.560 4.560 4.444 0.116 RESID 42 (D): C 176.280 176.280 177.359 -1.079 RESID 42 (D): CA 54.891 54.891 56.484 -1.593 RESID 42 (D): CB 40.410 40.410 41.044 -0.633 RESID 42 (D): H 8.440 8.440 8.033 0.407 RESID 43 (M): N 118.550 118.550 117.276 1.274 RESID 43 (M): HA 4.380 4.380 4.404 -0.024 RESID 43 (M): C 175.810 175.810 176.162 -0.352 RESID 43 (M): CA 56.801 56.801 55.422 1.379 RESID 43 (M): CB 33.140 33.140 34.298 -1.158 RESID 43 (M): H 8.180 8.180 7.529 0.651 RESID 44 (M): N 119.050 119.050 119.443 -0.393 RESID 44 (M): HA 4.870 4.870 4.618 0.252 RESID 44 (M): CA 53.170 53.170 51.019 2.151 RESID 44 (M): CB 33.870 33.870 32.026 1.844 RESID 44 (M): H 7.920 7.920 7.976 -0.056 RESID 45 (P): HA 4.530 4.530 4.481 0.049 RESID 45 (P): C 177.450 177.450 177.481 -0.031 RESID 45 (P): CA 62.751 62.751 63.231 -0.480 RESID 45 (P): CB 32.340 32.340 32.024 0.316 RESID 46 (A): N 126.480 126.480 129.933 -3.453 RESID 46 (A): HA 4.090 4.090 3.997 0.093 RESID 46 (A): CA 55.531 55.531 55.490 0.041 RESID 46 (A): CB 18.870 18.870 18.425 0.445 RESID 46 (A): H 8.660 8.660 8.729 -0.069 RESID 47 (D): N 115.320 115.320 117.693 -2.373 RESID 47 (D): HA 4.400 4.400 4.533 -0.133 RESID 47 (D): C 179.710 179.710 178.826 0.884 RESID 47 (D): CA 56.701 56.701 57.851 -1.150 RESID 47 (D): CB 39.690 39.690 40.392 -0.702 RESID 47 (D): H 8.840 8.840 8.707 0.133 RESID 48 (E): N 120.590 120.590 119.774 0.816 RESID 48 (E): HA 4.270 4.270 4.164 0.106 RESID 48 (E): C 178.700 178.700 178.638 0.062 RESID 48 (E): CA 58.521 58.521 58.980 -0.459 RESID 48 (E): CB 29.900 29.900 29.297 0.604 RESID 48 (E): H 7.580 7.580 8.415 -0.835 RESID 49 (I): N 119.990 119.990 119.962 0.028 RESID 49 (I): HA 3.780 3.780 3.719 0.061 RESID 49 (I): C 177.640 177.640 178.432 -0.792 RESID 49 (I): CA 65.131 65.131 65.153 -0.022 RESID 49 (I): CB 37.700 37.700 38.070 -0.370 RESID 49 (I): H 7.690 7.690 7.867 -0.177 RESID 50 (E): N 117.290 117.290 118.854 -1.564 RESID 50 (E): HA 3.970 3.970 4.020 -0.050 RESID 50 (E): C 179.400 179.400 178.930 0.470 RESID 50 (E): CA 59.181 59.181 59.581 -0.400 RESID 50 (E): CB 28.650 28.650 29.170 -0.520 RESID 50 (E): H 8.040 8.040 8.434 -0.394 RESID 51 (E): N 119.160 119.160 119.318 -0.158 RESID 51 (E): HA 4.220 4.220 3.756 0.464 RESID 51 (E): C 179.810 179.810 178.757 1.053 RESID 51 (E): CA 59.451 59.451 58.951 0.500 RESID 51 (E): CB 29.310 29.310 29.520 -0.210 RESID 51 (E): H 7.750 7.750 7.456 0.294 RESID 52 (M): N 118.780 118.780 117.385 1.395 RESID 52 (M): HA 4.200 4.200 4.300 -0.100 RESID 52 (M): CA 59.191 59.191 57.645 1.546 RESID 52 (M): CB 33.580 33.580 32.208 1.373 RESID 52 (M): H 7.998 7.998 7.496 0.502 RESID 53 (I): N 120.910 120.910 119.629 1.281 RESID 53 (I): HA 3.530 3.530 3.118 0.412 RESID 53 (I): C 177.086 177.086 177.884 -0.798 RESID 53 (I): CA 66.669 66.669 64.629 2.040 RESID 53 (I): CB 37.680 37.680 37.150 0.530 RESID 53 (I): H 8.420 8.420 7.760 0.660 RESID 54 (Y): N 119.030 119.030 118.957 0.073 RESID 54 (Y): HA 4.300 4.300 4.188 0.112 RESID 54 (Y): C 177.910 177.910 177.925 -0.015 RESID 54 (Y): CA 60.771 60.771 59.456 1.315 RESID 54 (Y): CB 37.550 37.550 37.260 0.290 RESID 54 (Y): H 7.850 7.850 7.814 0.036 RESID 55 (E): N 115.700 115.700 117.848 -2.148 RESID 55 (E): HA 3.900 3.900 4.132 -0.232 RESID 55 (E): C 178.280 178.280 178.135 0.145 RESID 55 (E): CA 58.391 58.391 58.090 0.301 RESID 55 (E): CB 29.510 29.510 28.973 0.537 RESID 55 (E): H 7.850 7.850 7.733 0.117 RESID 56 (A): N 119.710 119.710 120.436 -0.726 RESID 56 (A): HA 4.390 4.390 4.087 0.303 RESID 56 (A): C 177.670 177.670 176.681 0.989 RESID 56 (A): CA 53.170 53.170 53.257 -0.087 RESID 56 (A): CB 19.990 19.990 19.257 0.733 RESID 56 (A): H 8.009 8.009 7.461 0.548 RESID 57 (D): N 117.020 117.020 116.847 0.173 RESID 57 (D): HA 5.340 5.340 4.976 0.364 RESID 57 (D): CA 52.310 52.310 51.273 1.037 RESID 57 (D): CB 40.870 40.870 41.594 -0.724 RESID 57 (D): H 8.020 8.020 7.857 0.163 RESID 58 (P): HA 4.310 4.310 4.626 -0.316 RESID 58 (P): C 178.470 178.470 177.617 0.853 RESID 58 (P): CA 65.331 65.331 64.368 0.963 RESID 58 (P): CB 31.630 31.630 32.130 -0.500 RESID 59 (Q): N 115.810 115.810 115.946 -0.136 RESID 59 (Q): HA 4.510 4.510 4.149 0.361 RESID 59 (Q): C 176.290 176.290 176.021 0.269 RESID 59 (Q): CA 54.881 54.881 56.401 -1.520 RESID 59 (Q): CB 27.580 27.580 28.539 -0.959 RESID 59 (Q): H 8.750 8.750 8.148 0.602 RESID 60 (N): N 118.250 118.250 114.616 3.634 RESID 60 (N): HA 4.400 4.400 4.242 0.158 RESID 60 (N): C 175.330 175.330 175.380 -0.050 RESID 60 (N): CA 54.411 54.411 53.903 0.508 RESID 60 (N): CB 36.770 36.770 37.465 -0.695 RESID 60 (N): H 8.350 8.350 7.811 0.539 RESID 61 (S): N 118.650 118.650 114.859 3.791 RESID 61 (S): HA 4.300 4.300 4.375 -0.075 RESID 61 (S): C 176.810 176.810 175.100 1.710 RESID 61 (S): CA 60.881 60.881 59.200 1.681 RESID 61 (S): CB 65.031 65.031 63.934 1.097 RESID 61 (S): H 9.990 9.990 7.919 2.071 RESID 62 (G): N 112.630 112.630 109.704 2.926 RESID 62 (G): C 173.960 173.960 172.750 1.210 RESID 62 (G): CA 45.330 45.330 44.944 0.386 RESID 62 (G): H 10.440 10.440 8.191 2.249 RESID 63 (Y): N 121.250 121.250 119.009 2.241 RESID 63 (Y): HA 5.250 5.250 4.945 0.305 RESID 63 (Y): C 173.900 173.900 174.429 -0.529 RESID 63 (Y): CA 57.271 57.271 57.085 0.186 RESID 63 (Y): CB 42.760 42.760 39.612 3.148 RESID 63 (Y): H 8.180 8.180 7.604 0.576 RESID 64 (V): N 115.490 115.490 122.580 -7.090 RESID 64 (V): HA 4.480 4.480 4.420 0.060 RESID 64 (V): C 174.240 174.240 174.749 -0.509 RESID 64 (V): CA 60.181 60.181 59.782 0.399 RESID 64 (V): CB 36.590 36.590 36.211 0.379 RESID 64 (V): H 8.930 8.930 8.088 0.842 RESID 65 (Q): N 128.370 128.370 129.081 -0.711 RESID 65 (Q): HA 4.430 4.430 4.406 0.024 RESID 65 (Q): C 177.110 177.110 176.652 0.458 RESID 65 (Q): CA 55.171 55.171 55.034 0.137 RESID 65 (Q): CB 27.790 27.790 27.066 0.724 RESID 65 (Q): H 8.870 8.870 8.650 0.220 RESID 66 (Y): N 124.870 124.870 123.898 0.972 RESID 66 (Y): HA 4.010 4.010 3.967 0.043 RESID 66 (Y): C 176.650 176.650 176.809 -0.159 RESID 66 (Y): CA 60.281 60.281 61.054 -0.773 RESID 66 (Y): CB 37.510 37.510 37.016 0.494 RESID 66 (Y): H 7.490 7.490 7.913 -0.423 RESID 67 (E): N 125.080 125.080 118.704 6.376 RESID 67 (E): HA 3.950 3.950 3.854 0.096 RESID 67 (E): C 179.630 179.630 178.736 0.894 RESID 67 (E): CA 60.741 60.741 59.818 0.923 RESID 67 (E): CB 28.910 28.910 28.744 0.167 RESID 67 (E): H 9.010 9.010 8.081 0.929 RESID 68 (T): N 114.620 114.620 113.337 1.283 RESID 68 (T): HA 4.000 4.000 4.046 -0.046 RESID 68 (T): C 176.510 176.510 176.582 -0.072 RESID 68 (T): CA 64.921 64.921 65.311 -0.390 RESID 68 (T): CB 68.451 68.451 68.296 0.155 RESID 68 (T): H 7.550 7.550 7.527 0.023 RESID 69 (F): N 122.710 122.710 123.558 -0.848 RESID 69 (F): HA 4.130 4.130 4.255 -0.125 RESID 69 (F): C 177.160 177.160 176.606 0.554 RESID 69 (F): CA 61.791 61.791 60.442 1.349 RESID 69 (F): CB 40.070 40.070 38.941 1.129 RESID 69 (F): H 7.740 7.740 7.939 -0.199 RESID 70 (V): N 116.340 116.340 117.759 -1.419 RESID 70 (V): HA 3.690 3.690 3.245 0.445 RESID 70 (V): C 178.010 178.010 178.217 -0.207 RESID 70 (V): CA 66.391 66.391 65.790 0.601 RESID 70 (V): CB 31.620 31.620 30.963 0.657 RESID 70 (V): H 8.600 8.600 8.002 0.598 RESID 71 (G): N 105.990 105.990 108.171 -2.181 RESID 71 (G): C 174.980 174.980 174.986 -0.006 RESID 71 (G): CA 46.750 46.750 46.847 -0.097 RESID 71 (G): H 7.690 7.690 7.548 0.142 RESID 72 (M): N 117.740 117.740 118.690 -0.950 RESID 72 (M): HA 4.260 4.260 4.290 -0.030 RESID 72 (M): C 176.400 176.400 177.877 -1.477 RESID 72 (M): CA 56.611 56.611 57.120 -0.509 RESID 72 (M): CB 33.000 33.000 32.852 0.148 RESID 72 (M): H 7.450 7.450 7.504 -0.054 RESID 73 (L): N 118.370 118.370 121.102 -2.732 RESID 73 (L): HA 4.020 4.020 3.912 0.108 RESID 73 (L): C 176.700 176.700 176.939 -0.239 RESID 73 (L): CA 55.521 55.521 57.127 -1.606 RESID 73 (L): CB 43.100 43.100 42.307 0.793 RESID 73 (L): H 7.380 7.380 7.640 -0.260 RESID 74 (F): N 117.280 117.280 117.013 0.267 RESID 74 (F): HA 4.490 4.490 4.751 -0.261 RESID 74 (F): C 175.380 175.380 176.802 -1.422 RESID 74 (F): CA 57.381 57.381 57.046 0.335 RESID 74 (F): CB 38.410 38.410 37.383 1.026 RESID 74 (F): H 7.830 7.830 7.937 -0.107 RESID 75 (L): N 120.310 120.310 121.034 -0.724 RESID 75 (L): HA 4.150 4.150 4.279 -0.129 RESID 75 (L): C 176.640 176.640 177.999 -1.359 RESID 75 (L): CA 55.451 55.451 56.299 -0.848 RESID 75 (L): CB 41.790 41.790 41.232 0.558 RESID 75 (L): H 7.270 7.270 7.809 -0.539 RESID 76 (W): N 119.350 119.350 118.624 0.726 RESID 76 (W): HA 4.810 4.810 4.762 0.048 RESID 76 (W): C 175.050 175.050 176.779 -1.729 RESID 76 (W): CA 57.081 57.081 54.308 2.773 RESID 76 (W): CB 29.700 29.700 27.441 2.259 RESID 76 (W): H 7.870 7.870 7.922 -0.052 N HA C CA CB H RESID 4 (M): -3.637 -0.370 ----- 0.379 -2.240 -0.132 RESID 5 (N): -4.596 ----- ----- 0.597 1.071 -0.561 RESID 6 (H): ----- 0.074 0.041 -0.122 -1.758 ----- RESID 7 (I): -2.347 0.026 0.796 0.865 0.931 0.511 RESID 8 (N): -7.109 -0.074 0.881 1.425 1.664 -0.128 RESID 9 (T): -5.778 -0.219 -0.253 0.057 1.087 0.161 RESID 10 (K): -4.592 -0.571 0.201 1.736 0.460 -0.618 RESID 11 (A): -3.392 -0.105 1.155 0.525 -0.352 -0.048 RESID 12 (Q): -1.726 0.036 0.499 -0.107 0.607 0.128 RESID 13 (V): 2.382 -0.254 -0.291 1.643 -0.141 0.668 RESID 14 (I): -0.573 -0.156 -0.154 0.497 -0.530 0.932 RESID 15 (E): -0.506 -0.127 -0.452 0.896 0.471 -0.288 RESID 16 (A): -1.504 -0.021 0.973 0.016 -0.174 0.169 RESID 17 (F): -0.053 0.170 -0.181 -2.043 -0.173 -0.012 RESID 18 (K): 0.626 -0.228 1.032 0.727 -0.019 0.890 RESID 19 (V): -1.982 -0.062 -0.013 -0.275 -0.032 -0.250 RESID 20 (F): -0.464 0.174 -0.164 -0.628 0.496 -0.203 RESID 21 (D): 1.303 0.648 0.040 -0.821 0.090 -0.107 RESID 22 (R): 1.778 -0.126 0.671 1.123 0.058 0.400 RESID 23 (D): -2.193 0.206 0.177 0.582 -0.175 0.694 RESID 24 (G): 3.000 ----- 0.511 1.971 ----- 0.060 RESID 25 (N): 0.079 0.442 -0.057 -1.124 0.500 0.633 RESID 26 (G): 1.503 ----- 0.161 -0.456 ----- 1.444 RESID 27 (Y): -2.126 0.132 1.435 1.755 0.617 0.631 RESID 28 (V): -9.149 0.458 -1.308 -1.171 0.888 -0.259 RESID 29 (T): -2.773 0.046 0.331 -1.057 -0.051 -0.956 RESID 30 (V): -0.600 -0.246 0.213 0.586 -0.701 -0.050 RESID 31 (D): -1.778 0.023 0.831 -0.660 0.028 -0.486 RESID 32 (Y): 0.867 0.133 -0.058 0.267 -0.476 0.274 RESID 33 (L): -0.277 -0.252 -0.853 0.250 0.005 0.394 RESID 34 (R): -1.617 -0.319 -0.255 1.030 0.262 0.035 RESID 35 (K): -0.911 0.014 ----- 0.300 0.453 -0.078 RESID 36 (V): 0.034 -0.291 1.336 1.119 0.283 0.563 RESID 37 (L): -1.057 -0.126 1.842 1.605 -0.145 0.900 RESID 38 (N): -1.688 0.047 -0.405 0.213 0.208 0.083 RESID 39 (E): -2.706 0.143 -0.625 -0.979 -0.223 -0.321 RESID 40 (L): -0.379 -0.145 0.379 1.713 0.815 -0.195 RESID 41 (G): -1.393 ----- ----- -0.292 ----- 0.167 RESID 42 (D): 1.230 0.116 -1.079 -1.593 -0.633 0.407 RESID 43 (M): 1.274 -0.024 -0.352 1.379 -1.158 0.651 RESID 44 (M): -0.393 0.252 ----- 2.151 1.844 -0.056 RESID 45 (P): ----- 0.049 -0.031 -0.480 0.316 ----- RESID 46 (A): -3.453 0.093 ----- 0.041 0.445 -0.069 RESID 47 (D): -2.373 -0.133 0.884 -1.150 -0.702 0.133 RESID 48 (E): 0.816 0.106 0.062 -0.459 0.604 -0.835 RESID 49 (I): 0.028 0.061 -0.792 -0.022 -0.370 -0.177 RESID 50 (E): -1.564 -0.050 0.470 -0.400 -0.520 -0.394 RESID 51 (E): -0.158 0.464 1.053 0.500 -0.210 0.294 RESID 52 (M): 1.395 -0.100 ----- 1.546 1.373 0.502 RESID 53 (I): 1.281 0.412 -0.798 2.040 0.530 0.660 RESID 54 (Y): 0.073 0.112 -0.015 1.315 0.290 0.036 RESID 55 (E): -2.148 -0.232 0.145 0.301 0.537 0.117 RESID 56 (A): -0.726 0.303 0.989 -0.087 0.733 0.548 RESID 57 (D): 0.173 0.364 ----- 1.037 -0.724 0.163 RESID 58 (P): ----- -0.316 0.853 0.963 -0.500 ----- RESID 59 (Q): -0.136 0.361 0.269 -1.520 -0.959 0.602 RESID 60 (N): 3.634 0.158 -0.050 0.508 -0.695 0.539 RESID 61 (S): 3.791 -0.075 1.710 1.681 1.097 2.071 RESID 62 (G): 2.926 ----- 1.210 0.386 ----- 2.249 RESID 63 (Y): 2.241 0.305 -0.529 0.186 3.148 0.576 RESID 64 (V): -7.090 0.060 -0.509 0.399 0.379 0.842 RESID 65 (Q): -0.711 0.024 0.458 0.137 0.724 0.220 RESID 66 (Y): 0.972 0.043 -0.159 -0.773 0.494 -0.423 RESID 67 (E): 6.376 0.096 0.894 0.923 0.167 0.929 RESID 68 (T): 1.283 -0.046 -0.072 -0.390 0.155 0.023 RESID 69 (F): -0.848 -0.125 0.554 1.349 1.129 -0.199 RESID 70 (V): -1.419 0.445 -0.207 0.601 0.657 0.598 RESID 71 (G): -2.181 ----- -0.006 -0.097 ----- 0.142 RESID 72 (M): -0.950 -0.030 -1.477 -0.509 0.148 -0.054 RESID 73 (L): -2.732 0.108 -0.239 -1.606 0.793 -0.260 RESID 74 (F): 0.267 -0.261 -1.422 0.335 1.026 -0.107 RESID 75 (L): -0.724 -0.129 -1.359 -0.848 0.558 -0.539 RESID 76 (W): 0.726 0.048 -1.729 2.773 2.259 -0.052 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 70 Average Difference: 0.778 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 77 Average Difference: -0.045 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 65 Average Difference: -0.110 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 74 Average Difference: -0.290 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 69 Average Difference: -0.267 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 70 Average Difference: -0.203 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.062 -0.992 RESID 3 (H): CB 31.760 31.760 29.791 1.970 RESID 4 (M): N 120.140 120.140 120.863 -0.723 RESID 4 (M): HA 4.390 4.390 4.058 0.332 RESID 4 (M): CA 55.160 55.160 55.337 -0.178 RESID 4 (M): CB 32.400 32.400 32.019 0.381 RESID 4 (M): H 8.380 8.380 8.561 -0.181 RESID 5 (N): N 119.370 119.370 119.486 -0.116 RESID 5 (N): CA 53.670 53.670 52.753 0.917 RESID 5 (N): CB 38.690 38.690 39.852 -1.162 RESID 5 (N): H 8.360 8.360 8.127 0.233 RESID 6 (H): HA 4.700 4.700 4.540 0.160 RESID 6 (H): C 174.900 174.900 174.953 -0.053 RESID 6 (H): CA 56.100 56.100 55.817 0.283 RESID 6 (H): CB 29.920 29.920 29.082 0.838 RESID 7 (I): N 121.430 121.430 126.663 -5.233 RESID 7 (I): HA 4.080 4.080 3.974 0.106 RESID 7 (I): C 175.940 175.940 175.805 0.135 RESID 7 (I): CA 61.711 61.711 61.114 0.597 RESID 7 (I): CB 38.560 38.560 36.519 2.041 RESID 7 (I): H 8.090 8.090 8.137 -0.047 RESID 8 (N): N 121.280 121.280 127.126 -5.846 RESID 8 (N): HA 4.880 4.880 4.706 0.174 RESID 8 (N): C 175.360 175.360 174.436 0.924 RESID 8 (N): CA 53.630 53.630 53.765 -0.135 RESID 8 (N): CB 39.590 39.590 38.259 1.331 RESID 8 (N): H 8.520 8.520 8.304 0.216 RESID 9 (T): N 112.710 112.710 118.968 -6.258 RESID 9 (T): HA 4.370 4.370 4.569 -0.199 RESID 9 (T): C 174.690 174.690 174.021 0.669 RESID 9 (T): CA 62.100 62.100 61.114 0.986 RESID 9 (T): CB 71.021 71.021 70.974 0.047 RESID 9 (T): H 8.020 8.020 7.727 0.293 RESID 10 (K): N 122.130 122.130 126.567 -4.437 RESID 10 (K): HA 3.260 3.260 3.853 -0.593 RESID 10 (K): C 177.710 177.710 177.153 0.557 RESID 10 (K): CA 60.200 60.200 57.123 3.077 RESID 10 (K): CB 32.070 32.070 30.694 1.376 RESID 10 (K): H 8.390 8.390 8.597 -0.207 RESID 11 (A): N 118.760 118.760 123.043 -4.283 RESID 11 (A): HA 4.040 4.040 4.039 0.001 RESID 11 (A): C 180.540 180.540 179.427 1.113 RESID 11 (A): CA 54.991 54.991 54.856 0.135 RESID 11 (A): CB 18.050 18.050 18.302 -0.252 RESID 11 (A): H 8.120 8.120 7.552 0.568 RESID 12 (Q): N 116.840 116.840 117.229 -0.389 RESID 12 (Q): HA 4.040 4.040 4.154 -0.114 RESID 12 (Q): C 178.940 178.940 178.541 0.399 RESID 12 (Q): CA 58.561 58.561 58.601 -0.040 RESID 12 (Q): CB 29.120 29.120 28.147 0.973 RESID 12 (Q): H 7.700 7.700 7.656 0.044 RESID 13 (V): N 121.610 121.610 119.573 2.037 RESID 13 (V): HA 3.460 3.460 3.769 -0.309 RESID 13 (V): C 176.920 176.920 177.622 -0.702 RESID 13 (V): CA 66.491 66.491 65.101 1.390 RESID 13 (V): CB 31.310 31.310 31.332 -0.022 RESID 13 (V): H 7.990 7.990 7.838 0.152 RESID 14 (I): N 118.850 118.850 119.060 -0.210 RESID 14 (I): HA 3.800 3.800 3.978 -0.178 RESID 14 (I): C 178.130 178.130 178.355 -0.225 RESID 14 (I): CA 65.410 65.410 64.609 0.801 RESID 14 (I): CB 37.170 37.170 37.761 -0.591 RESID 14 (I): H 8.220 8.220 7.289 0.931 RESID 15 (E): N 118.090 118.090 119.461 -1.371 RESID 15 (E): HA 3.960 3.960 4.079 -0.119 RESID 15 (E): C 178.310 178.310 178.657 -0.347 RESID 15 (E): CA 59.340 59.340 59.103 0.236 RESID 15 (E): CB 29.260 29.260 29.392 -0.132 RESID 15 (E): H 7.940 7.940 8.284 -0.344 RESID 16 (A): N 120.860 120.860 122.437 -1.577 RESID 16 (A): HA 4.130 4.130 4.145 -0.015 RESID 16 (A): C 180.840 180.840 179.621 1.219 RESID 16 (A): CA 54.801 54.801 54.813 -0.012 RESID 16 (A): CB 17.790 17.790 18.157 -0.367 RESID 16 (A): H 7.560 7.560 7.634 -0.074 RESID 17 (F): N 116.830 116.830 116.939 -0.109 RESID 17 (F): HA 4.390 4.390 4.216 0.174 RESID 17 (F): C 177.550 177.550 177.508 0.042 RESID 17 (F): CA 59.931 59.931 62.014 -2.083 RESID 17 (F): CB 37.890 37.890 38.242 -0.352 RESID 17 (F): H 7.730 7.730 7.736 -0.006 RESID 18 (K): N 119.360 119.360 118.727 0.633 RESID 18 (K): HA 3.970 3.970 4.200 -0.230 RESID 18 (K): C 178.860 178.860 177.818 1.042 RESID 18 (K): CA 59.631 59.631 58.715 0.916 RESID 18 (K): CB 32.460 32.460 32.362 0.098 RESID 18 (K): H 8.290 8.290 7.441 0.849 RESID 19 (V): N 116.479 116.479 118.552 -2.073 RESID 19 (V): HA 3.650 3.650 3.780 -0.130 RESID 19 (V): C 177.020 177.020 177.114 -0.094 RESID 19 (V): CA 65.051 65.051 64.796 0.256 RESID 19 (V): CB 31.990 31.990 31.378 0.612 RESID 19 (V): H 7.400 7.400 7.355 0.045 RESID 20 (F): N 118.120 118.120 119.452 -1.332 RESID 20 (F): HA 4.330 4.330 4.044 0.286 RESID 20 (F): C 175.750 175.750 176.371 -0.621 RESID 20 (F): CA 58.791 58.791 59.762 -0.971 RESID 20 (F): CB 39.980 39.980 39.312 0.668 RESID 20 (F): H 7.260 7.260 7.336 -0.076 RESID 21 (D): N 120.640 120.640 119.484 1.156 RESID 21 (D): HA 5.130 5.130 4.425 0.705 RESID 21 (D): C 176.520 176.520 176.210 0.310 RESID 21 (D): CA 52.540 52.540 53.106 -0.566 RESID 21 (D): CB 39.980 39.980 40.003 -0.023 RESID 21 (D): H 7.910 7.910 8.171 -0.261 RESID 22 (R): N 124.740 124.740 123.565 1.175 RESID 22 (R): HA 4.130 4.130 4.128 0.002 RESID 22 (R): C 177.980 177.980 177.084 0.896 RESID 22 (R): CA 58.431 58.431 57.375 1.056 RESID 22 (R): CB 30.390 30.390 29.993 0.397 RESID 22 (R): H 8.120 8.120 7.714 0.406 RESID 23 (D): N 116.400 116.400 116.443 -0.043 RESID 23 (D): HA 4.750 4.750 4.570 0.180 RESID 23 (D): C 176.750 176.750 176.200 0.550 RESID 23 (D): CA 54.721 54.721 54.584 0.137 RESID 23 (D): CB 41.220 41.220 40.949 0.271 RESID 23 (D): H 8.670 8.670 7.996 0.674 RESID 24 (G): N 110.310 110.310 107.675 2.635 RESID 24 (G): C 175.410 175.410 174.835 0.575 RESID 24 (G): CA 47.064 47.064 45.453 1.611 RESID 24 (G): H 8.000 8.000 7.942 0.058 RESID 25 (N): N 118.870 118.870 118.565 0.305 RESID 25 (N): HA 4.860 4.860 4.383 0.477 RESID 25 (N): C 176.610 176.610 176.590 0.020 RESID 25 (N): CA 53.150 53.150 54.016 -0.866 RESID 25 (N): CB 39.430 39.430 38.794 0.636 RESID 25 (N): H 9.250 9.250 8.489 0.761 RESID 26 (G): N 110.130 110.130 105.943 4.187 RESID 26 (G): C 173.300 173.300 173.056 0.244 RESID 26 (G): CA 45.590 45.590 45.074 0.516 RESID 26 (G): H 10.110 10.110 8.281 1.829 RESID 27 (Y): N 118.030 118.030 115.719 2.311 RESID 27 (Y): HA 5.650 5.650 4.996 0.654 RESID 27 (Y): C 176.130 176.130 173.160 2.970 RESID 27 (Y): CA 57.291 57.291 56.268 1.023 RESID 27 (Y): CB 41.490 41.490 40.583 0.907 RESID 27 (Y): H 8.010 8.010 7.266 0.744 RESID 28 (V): N 111.260 111.260 114.329 -3.069 RESID 28 (V): HA 5.140 5.140 4.976 0.164 RESID 28 (V): C 175.330 175.330 175.806 -0.476 RESID 28 (V): CA 59.091 59.091 59.635 -0.544 RESID 28 (V): CB 36.340 36.340 35.075 1.265 RESID 28 (V): H 8.810 8.810 8.646 0.164 RESID 29 (T): N 111.560 111.560 111.127 0.433 RESID 29 (T): HA 4.680 4.680 4.802 -0.122 RESID 29 (T): C 176.260 176.260 175.911 0.349 RESID 29 (T): CA 60.761 60.761 61.197 -0.436 RESID 29 (T): CB 69.981 69.981 70.100 -0.119 RESID 29 (T): H 7.450 7.450 8.634 -1.184 RESID 30 (V): N 119.990 119.990 121.876 -1.886 RESID 30 (V): HA 3.560 3.560 3.820 -0.260 RESID 30 (V): C 177.080 177.080 176.477 0.603 RESID 30 (V): CA 65.941 65.941 65.051 0.890 RESID 30 (V): CB 31.400 31.400 31.747 -0.347 RESID 30 (V): H 7.990 7.990 7.927 0.063 RESID 31 (D): N 117.730 117.730 120.325 -2.595 RESID 31 (D): HA 4.320 4.320 4.289 0.031 RESID 31 (D): C 178.650 178.650 177.777 0.873 RESID 31 (D): CA 57.411 57.411 57.450 -0.039 RESID 31 (D): CB 40.710 40.710 40.783 -0.073 RESID 31 (D): H 8.060 8.060 8.369 -0.309 RESID 32 (Y): N 121.060 121.060 120.234 0.826 RESID 32 (Y): HA 4.200 4.200 3.959 0.241 RESID 32 (Y): C 177.040 177.040 177.084 -0.044 RESID 32 (Y): CA 61.171 61.171 60.749 0.422 RESID 32 (Y): CB 37.840 37.840 37.849 -0.009 RESID 32 (Y): H 7.760 7.760 7.298 0.462 RESID 33 (L): N 120.480 120.480 120.311 0.169 RESID 33 (L): HA 3.950 3.950 4.064 -0.114 RESID 33 (L): C 178.060 178.060 178.760 -0.700 RESID 33 (L): CA 58.780 58.780 58.702 0.078 RESID 33 (L): CB 42.140 42.140 42.068 0.072 RESID 33 (L): H 8.170 8.170 7.695 0.475 RESID 34 (R): N 115.900 115.900 117.608 -1.708 RESID 34 (R): HA 3.690 3.690 3.984 -0.294 RESID 34 (R): C 178.210 178.210 178.527 -0.317 RESID 34 (R): CA 60.381 60.381 59.421 0.960 RESID 34 (R): CB 30.330 30.330 29.967 0.363 RESID 34 (R): H 8.260 8.260 7.975 0.285 RESID 35 (K): N 119.800 119.800 119.953 -0.153 RESID 35 (K): HA 3.960 3.960 3.918 0.042 RESID 35 (K): CA 59.851 59.851 59.419 0.432 RESID 35 (K): CB 32.610 32.610 32.223 0.387 RESID 35 (K): H 7.460 7.460 7.461 -0.001 RESID 36 (V): N 119.380 119.380 118.869 0.511 RESID 36 (V): HA 3.500 3.500 3.666 -0.166 RESID 36 (V): C 178.790 178.790 177.328 1.462 RESID 36 (V): CA 66.191 66.191 64.617 1.574 RESID 36 (V): CB 31.820 31.820 31.773 0.047 RESID 36 (V): H 8.020 8.020 7.264 0.756 RESID 37 (L): N 116.970 116.970 118.591 -1.621 RESID 37 (L): HA 4.060 4.060 4.093 -0.033 RESID 37 (L): C 179.560 179.560 177.845 1.715 RESID 37 (L): CA 57.991 57.991 56.474 1.517 RESID 37 (L): CB 41.010 41.010 40.941 0.069 RESID 37 (L): H 8.250 8.250 7.626 0.624 RESID 38 (N): N 116.710 116.710 118.578 -1.868 RESID 38 (N): HA 4.580 4.580 4.493 0.087 RESID 38 (N): C 177.520 177.520 176.928 0.592 RESID 38 (N): CA 55.950 55.950 55.695 0.255 RESID 38 (N): CB 39.090 39.090 38.700 0.390 RESID 38 (N): H 8.120 8.120 7.810 0.310 RESID 39 (E): N 118.700 118.700 118.724 -0.024 RESID 39 (E): HA 4.250 4.250 4.187 0.063 RESID 39 (E): C 177.680 177.680 178.268 -0.588 RESID 39 (E): CA 57.801 57.801 58.230 -0.429 RESID 39 (E): CB 29.570 29.570 29.661 -0.091 RESID 39 (E): H 7.800 7.800 7.744 0.056 RESID 40 (L): N 118.760 118.760 118.581 0.179 RESID 40 (L): HA 4.370 4.370 4.458 -0.088 RESID 40 (L): C 177.940 177.940 178.182 -0.242 RESID 40 (L): CA 55.751 55.751 55.625 0.126 RESID 40 (L): CB 42.130 42.130 42.234 -0.104 RESID 40 (L): H 7.710 7.710 7.513 0.197 RESID 41 (G): N 106.700 106.700 105.510 1.190 RESID 41 (G): CA 46.100 46.100 45.432 0.668 RESID 41 (G): H 7.780 7.780 7.687 0.093 RESID 42 (D): N 120.920 120.920 120.247 0.673 RESID 42 (D): HA 4.560 4.560 4.456 0.104 RESID 42 (D): C 176.280 176.280 177.548 -1.268 RESID 42 (D): CA 54.891 54.891 56.548 -1.657 RESID 42 (D): CB 40.410 40.410 41.297 -0.887 RESID 42 (D): H 8.440 8.440 7.483 0.957 RESID 43 (M): N 118.550 118.550 116.622 1.928 RESID 43 (M): HA 4.380 4.380 4.430 -0.050 RESID 43 (M): C 175.810 175.810 176.807 -0.997 RESID 43 (M): CA 56.801 56.801 56.609 0.192 RESID 43 (M): CB 33.140 33.140 33.439 -0.299 RESID 43 (M): H 8.180 8.180 7.689 0.491 RESID 44 (M): N 119.050 119.050 120.055 -1.005 RESID 44 (M): HA 4.870 4.870 4.853 0.017 RESID 44 (M): CA 53.170 53.170 51.369 1.801 RESID 44 (M): CB 33.870 33.870 31.450 2.421 RESID 44 (M): H 7.920 7.920 7.634 0.286 RESID 45 (P): HA 4.530 4.530 4.362 0.168 RESID 45 (P): C 177.450 177.450 176.705 0.745 RESID 45 (P): CA 62.751 62.751 63.350 -0.599 RESID 45 (P): CB 32.340 32.340 31.681 0.659 RESID 46 (A): N 126.480 126.480 127.911 -1.431 RESID 46 (A): HA 4.090 4.090 3.980 0.110 RESID 46 (A): CA 55.531 55.531 55.094 0.437 RESID 46 (A): CB 18.870 18.870 18.863 0.007 RESID 46 (A): H 8.660 8.660 8.367 0.293 RESID 47 (D): N 115.320 115.320 117.760 -2.440 RESID 47 (D): HA 4.400 4.400 4.491 -0.091 RESID 47 (D): C 179.710 179.710 178.126 1.584 RESID 47 (D): CA 56.701 56.701 57.197 -0.496 RESID 47 (D): CB 39.690 39.690 40.336 -0.646 RESID 47 (D): H 8.840 8.840 8.628 0.212 RESID 48 (E): N 120.590 120.590 118.608 1.982 RESID 48 (E): HA 4.270 4.270 4.092 0.178 RESID 48 (E): C 178.700 178.700 179.142 -0.442 RESID 48 (E): CA 58.521 58.521 59.271 -0.750 RESID 48 (E): CB 29.900 29.900 29.222 0.678 RESID 48 (E): H 7.580 7.580 8.592 -1.012 RESID 49 (I): N 119.990 119.990 120.381 -0.391 RESID 49 (I): HA 3.780 3.780 3.851 -0.071 RESID 49 (I): C 177.640 177.640 178.449 -0.809 RESID 49 (I): CA 65.131 65.131 65.370 -0.239 RESID 49 (I): CB 37.700 37.700 37.966 -0.266 RESID 49 (I): H 7.690 7.690 7.525 0.165 RESID 50 (E): N 117.290 117.290 118.632 -1.342 RESID 50 (E): HA 3.970 3.970 4.080 -0.110 RESID 50 (E): C 179.400 179.400 179.337 0.063 RESID 50 (E): CA 59.181 59.181 59.467 -0.286 RESID 50 (E): CB 28.650 28.650 29.310 -0.660 RESID 50 (E): H 8.040 8.040 8.378 -0.338 RESID 51 (E): N 119.160 119.160 119.792 -0.632 RESID 51 (E): HA 4.220 4.220 4.059 0.161 RESID 51 (E): C 179.810 179.810 178.866 0.944 RESID 51 (E): CA 59.451 59.451 58.704 0.747 RESID 51 (E): CB 29.310 29.310 29.392 -0.082 RESID 51 (E): H 7.750 7.750 7.610 0.140 RESID 52 (M): N 118.780 118.780 118.064 0.716 RESID 52 (M): HA 4.200 4.200 4.359 -0.160 RESID 52 (M): CA 59.191 59.191 57.306 1.885 RESID 52 (M): CB 33.580 33.580 32.263 1.317 RESID 52 (M): H 7.998 7.998 8.012 -0.014 RESID 53 (I): N 120.910 120.910 119.341 1.569 RESID 53 (I): HA 3.530 3.530 3.276 0.254 RESID 53 (I): C 177.086 177.086 177.571 -0.485 RESID 53 (I): CA 66.669 66.669 64.964 1.705 RESID 53 (I): CB 37.680 37.680 37.516 0.164 RESID 53 (I): H 8.420 8.420 8.166 0.254 RESID 54 (Y): N 119.030 119.030 118.717 0.313 RESID 54 (Y): HA 4.300 4.300 4.267 0.033 RESID 54 (Y): C 177.910 177.910 177.683 0.227 RESID 54 (Y): CA 60.771 60.771 59.691 1.080 RESID 54 (Y): CB 37.550 37.550 37.854 -0.304 RESID 54 (Y): H 7.850 7.850 7.746 0.104 RESID 55 (E): N 115.700 115.700 117.537 -1.837 RESID 55 (E): HA 3.900 3.900 4.218 -0.318 RESID 55 (E): C 178.280 178.280 177.586 0.694 RESID 55 (E): CA 58.391 58.391 57.577 0.814 RESID 55 (E): CB 29.510 29.510 28.994 0.516 RESID 55 (E): H 7.850 7.850 7.692 0.158 RESID 56 (A): N 119.710 119.710 122.286 -2.576 RESID 56 (A): HA 4.390 4.390 4.031 0.359 RESID 56 (A): C 177.670 177.670 177.138 0.532 RESID 56 (A): CA 53.170 53.170 53.726 -0.556 RESID 56 (A): CB 19.990 19.990 18.907 1.083 RESID 56 (A): H 8.009 8.009 7.416 0.593 RESID 57 (D): N 117.020 117.020 117.447 -0.427 RESID 57 (D): HA 5.340 5.340 5.047 0.293 RESID 57 (D): CA 52.310 52.310 50.547 1.763 RESID 57 (D): CB 40.870 40.870 41.449 -0.579 RESID 57 (D): H 8.020 8.020 7.728 0.292 RESID 58 (P): HA 4.310 4.310 4.604 -0.294 RESID 58 (P): C 178.470 178.470 177.622 0.848 RESID 58 (P): CA 65.331 65.331 64.020 1.311 RESID 58 (P): CB 31.630 31.630 32.441 -0.811 RESID 59 (Q): N 115.810 115.810 115.884 -0.074 RESID 59 (Q): HA 4.510 4.510 4.163 0.347 RESID 59 (Q): C 176.290 176.290 176.008 0.282 RESID 59 (Q): CA 54.881 54.881 56.240 -1.359 RESID 59 (Q): CB 27.580 27.580 28.300 -0.720 RESID 59 (Q): H 8.750 8.750 8.447 0.303 RESID 60 (N): N 118.250 118.250 114.695 3.555 RESID 60 (N): HA 4.400 4.400 4.429 -0.029 RESID 60 (N): C 175.330 175.330 174.846 0.484 RESID 60 (N): CA 54.411 54.411 53.569 0.842 RESID 60 (N): CB 36.770 36.770 37.022 -0.252 RESID 60 (N): H 8.350 8.350 8.125 0.225 RESID 61 (S): N 118.650 118.650 115.145 3.505 RESID 61 (S): HA 4.300 4.300 4.454 -0.154 RESID 61 (S): C 176.810 176.810 175.664 1.146 RESID 61 (S): CA 60.881 60.881 59.292 1.589 RESID 61 (S): CB 65.031 65.031 64.032 0.998 RESID 61 (S): H 9.990 9.990 8.001 1.989 RESID 62 (G): N 112.630 112.630 108.930 3.700 RESID 62 (G): C 173.960 173.960 172.886 1.074 RESID 62 (G): CA 45.330 45.330 45.045 0.285 RESID 62 (G): H 10.440 10.440 8.119 2.321 RESID 63 (Y): N 121.250 121.250 118.504 2.746 RESID 63 (Y): HA 5.250 5.250 5.318 -0.068 RESID 63 (Y): C 173.900 173.900 174.714 -0.814 RESID 63 (Y): CA 57.271 57.271 57.270 0.001 RESID 63 (Y): CB 42.760 42.760 41.667 1.093 RESID 63 (Y): H 8.180 8.180 7.877 0.303 RESID 64 (V): N 115.490 115.490 122.150 -6.660 RESID 64 (V): HA 4.480 4.480 4.577 -0.097 RESID 64 (V): C 174.240 174.240 174.454 -0.214 RESID 64 (V): CA 60.181 60.181 59.551 0.630 RESID 64 (V): CB 36.590 36.590 36.418 0.172 RESID 64 (V): H 8.930 8.930 9.063 -0.133 RESID 65 (Q): N 128.370 128.370 129.562 -1.192 RESID 65 (Q): HA 4.430 4.430 4.442 -0.012 RESID 65 (Q): C 177.110 177.110 176.545 0.565 RESID 65 (Q): CA 55.171 55.171 55.423 -0.252 RESID 65 (Q): CB 27.790 27.790 27.255 0.535 RESID 65 (Q): H 8.870 8.870 8.812 0.058 RESID 66 (Y): N 124.870 124.870 122.358 2.512 RESID 66 (Y): HA 4.010 4.010 4.031 -0.021 RESID 66 (Y): C 176.650 176.650 176.979 -0.329 RESID 66 (Y): CA 60.281 60.281 60.329 -0.048 RESID 66 (Y): CB 37.510 37.510 37.308 0.202 RESID 66 (Y): H 7.490 7.490 8.264 -0.774 RESID 67 (E): N 125.080 125.080 119.044 6.036 RESID 67 (E): HA 3.950 3.950 3.744 0.206 RESID 67 (E): C 179.630 179.630 178.423 1.207 RESID 67 (E): CA 60.741 60.741 59.119 1.622 RESID 67 (E): CB 28.910 28.910 28.515 0.395 RESID 67 (E): H 9.010 9.010 7.985 1.025 RESID 68 (T): N 114.620 114.620 112.854 1.766 RESID 68 (T): HA 4.000 4.000 4.169 -0.169 RESID 68 (T): C 176.510 176.510 176.399 0.111 RESID 68 (T): CA 64.921 64.921 64.381 0.540 RESID 68 (T): CB 68.451 68.451 69.062 -0.611 RESID 68 (T): H 7.550 7.550 7.518 0.032 RESID 69 (F): N 122.710 122.710 121.971 0.739 RESID 69 (F): HA 4.130 4.130 4.411 -0.281 RESID 69 (F): C 177.160 177.160 177.130 0.030 RESID 69 (F): CA 61.791 61.791 60.519 1.272 RESID 69 (F): CB 40.070 40.070 39.418 0.652 RESID 69 (F): H 7.740 7.740 7.844 -0.104 RESID 70 (V): N 116.340 116.340 117.785 -1.445 RESID 70 (V): HA 3.690 3.690 3.311 0.379 RESID 70 (V): C 178.010 178.010 177.884 0.126 RESID 70 (V): CA 66.391 66.391 65.193 1.198 RESID 70 (V): CB 31.620 31.620 30.986 0.634 RESID 70 (V): H 8.600 8.600 7.829 0.771 RESID 71 (G): N 105.990 105.990 107.993 -2.003 RESID 71 (G): C 174.980 174.980 175.906 -0.926 RESID 71 (G): CA 46.750 46.750 47.104 -0.354 RESID 71 (G): H 7.690 7.690 7.693 -0.003 RESID 72 (M): N 117.740 117.740 119.956 -2.216 RESID 72 (M): HA 4.260 4.260 4.075 0.185 RESID 72 (M): C 176.400 176.400 177.386 -0.986 RESID 72 (M): CA 56.611 56.611 58.119 -1.508 RESID 72 (M): CB 33.000 33.000 32.120 0.880 RESID 72 (M): H 7.450 7.450 7.465 -0.015 RESID 73 (L): N 118.370 118.370 118.336 0.034 RESID 73 (L): HA 4.020 4.020 2.564 1.456 RESID 73 (L): C 176.700 176.700 177.636 -0.936 RESID 73 (L): CA 55.521 55.521 56.782 -1.261 RESID 73 (L): CB 43.100 43.100 40.893 2.207 RESID 73 (L): H 7.380 7.380 7.199 0.181 RESID 74 (F): N 117.280 117.280 112.519 4.761 RESID 74 (F): HA 4.490 4.490 4.484 0.006 RESID 74 (F): C 175.380 175.380 176.291 -0.911 RESID 74 (F): CA 57.381 57.381 57.981 -0.600 RESID 74 (F): CB 38.410 38.410 40.016 -1.605 RESID 74 (F): H 7.830 7.830 7.345 0.485 RESID 75 (L): N 120.310 120.310 118.917 1.393 RESID 75 (L): HA 4.150 4.150 4.352 -0.202 RESID 75 (L): C 176.640 176.640 176.802 -0.162 RESID 75 (L): CA 55.451 55.451 54.528 0.923 RESID 75 (L): CB 41.790 41.790 42.228 -0.438 RESID 75 (L): H 7.270 7.270 7.252 0.018 RESID 76 (W): N 119.350 119.350 121.286 -1.936 RESID 76 (W): HA 4.810 4.810 4.454 0.356 RESID 76 (W): C 175.050 175.050 176.677 -1.627 RESID 76 (W): CA 57.081 57.081 56.842 0.239 RESID 76 (W): CB 29.700 29.700 28.482 1.218 RESID 76 (W): H 7.870 7.870 7.407 0.463 N HA C CA CB H RESID 4 (M): -0.723 0.332 ----- -0.178 0.381 -0.181 RESID 5 (N): -0.116 ----- ----- 0.917 -1.162 0.233 RESID 6 (H): ----- 0.160 -0.053 0.283 0.838 ----- RESID 7 (I): -5.233 0.106 0.135 0.597 2.041 -0.047 RESID 8 (N): -5.846 0.174 0.924 -0.135 1.331 0.216 RESID 9 (T): -6.258 -0.199 0.669 0.986 0.047 0.293 RESID 10 (K): -4.437 -0.593 0.557 3.077 1.376 -0.207 RESID 11 (A): -4.283 0.001 1.113 0.135 -0.252 0.568 RESID 12 (Q): -0.389 -0.114 0.399 -0.040 0.973 0.044 RESID 13 (V): 2.037 -0.309 -0.702 1.390 -0.022 0.152 RESID 14 (I): -0.210 -0.178 -0.225 0.801 -0.591 0.931 RESID 15 (E): -1.371 -0.119 -0.347 0.236 -0.132 -0.344 RESID 16 (A): -1.577 -0.015 1.219 -0.012 -0.367 -0.074 RESID 17 (F): -0.109 0.174 0.042 -2.083 -0.352 -0.006 RESID 18 (K): 0.633 -0.230 1.042 0.916 0.098 0.849 RESID 19 (V): -2.073 -0.130 -0.094 0.256 0.612 0.045 RESID 20 (F): -1.332 0.286 -0.621 -0.971 0.668 -0.076 RESID 21 (D): 1.156 0.705 0.310 -0.566 -0.023 -0.261 RESID 22 (R): 1.175 0.002 0.896 1.056 0.397 0.406 RESID 23 (D): -0.043 0.180 0.550 0.137 0.271 0.674 RESID 24 (G): 2.635 ----- 0.575 1.611 ----- 0.058 RESID 25 (N): 0.305 0.477 0.020 -0.866 0.636 0.761 RESID 26 (G): 4.187 ----- 0.244 0.516 ----- 1.829 RESID 27 (Y): 2.311 0.654 2.970 1.023 0.907 0.744 RESID 28 (V): -3.069 0.164 -0.476 -0.544 1.265 0.164 RESID 29 (T): 0.433 -0.122 0.349 -0.436 -0.119 -1.184 RESID 30 (V): -1.886 -0.260 0.603 0.890 -0.347 0.063 RESID 31 (D): -2.595 0.031 0.873 -0.039 -0.073 -0.309 RESID 32 (Y): 0.826 0.241 -0.044 0.422 -0.009 0.462 RESID 33 (L): 0.169 -0.114 -0.700 0.078 0.072 0.475 RESID 34 (R): -1.708 -0.294 -0.317 0.960 0.363 0.285 RESID 35 (K): -0.153 0.042 ----- 0.432 0.387 -0.001 RESID 36 (V): 0.511 -0.166 1.462 1.574 0.047 0.756 RESID 37 (L): -1.621 -0.033 1.715 1.517 0.069 0.624 RESID 38 (N): -1.868 0.087 0.592 0.255 0.390 0.310 RESID 39 (E): -0.024 0.063 -0.588 -0.429 -0.091 0.056 RESID 40 (L): 0.179 -0.088 -0.242 0.126 -0.104 0.197 RESID 41 (G): 1.190 ----- ----- 0.668 ----- 0.093 RESID 42 (D): 0.673 0.104 -1.268 -1.657 -0.887 0.957 RESID 43 (M): 1.928 -0.050 -0.997 0.192 -0.299 0.491 RESID 44 (M): -1.005 0.017 ----- 1.801 2.421 0.286 RESID 45 (P): ----- 0.168 0.745 -0.599 0.659 ----- RESID 46 (A): -1.431 0.110 ----- 0.437 0.007 0.293 RESID 47 (D): -2.440 -0.091 1.584 -0.496 -0.646 0.212 RESID 48 (E): 1.982 0.178 -0.442 -0.750 0.678 -1.012 RESID 49 (I): -0.391 -0.071 -0.809 -0.239 -0.266 0.165 RESID 50 (E): -1.342 -0.110 0.063 -0.286 -0.660 -0.338 RESID 51 (E): -0.632 0.161 0.944 0.747 -0.082 0.140 RESID 52 (M): 0.716 -0.160 ----- 1.885 1.317 -0.014 RESID 53 (I): 1.569 0.254 -0.485 1.705 0.164 0.254 RESID 54 (Y): 0.313 0.033 0.227 1.080 -0.304 0.104 RESID 55 (E): -1.837 -0.318 0.694 0.814 0.516 0.158 RESID 56 (A): -2.576 0.359 0.532 -0.556 1.083 0.593 RESID 57 (D): -0.427 0.293 ----- 1.763 -0.579 0.292 RESID 58 (P): ----- -0.294 0.848 1.311 -0.811 ----- RESID 59 (Q): -0.074 0.347 0.282 -1.359 -0.720 0.303 RESID 60 (N): 3.555 -0.029 0.484 0.842 -0.252 0.225 RESID 61 (S): 3.505 -0.154 1.146 1.589 0.998 1.989 RESID 62 (G): 3.700 ----- 1.074 0.285 ----- 2.321 RESID 63 (Y): 2.746 -0.068 -0.814 0.001 1.093 0.303 RESID 64 (V): -6.660 -0.097 -0.214 0.630 0.172 -0.133 RESID 65 (Q): -1.192 -0.012 0.565 -0.252 0.535 0.058 RESID 66 (Y): 2.512 -0.021 -0.329 -0.048 0.202 -0.774 RESID 67 (E): 6.036 0.206 1.207 1.622 0.395 1.025 RESID 68 (T): 1.766 -0.169 0.111 0.540 -0.611 0.032 RESID 69 (F): 0.739 -0.281 0.030 1.272 0.652 -0.104 RESID 70 (V): -1.445 0.379 0.126 1.198 0.634 0.771 RESID 71 (G): -2.003 ----- -0.926 -0.354 ----- -0.003 RESID 72 (M): -2.216 0.185 -0.986 -1.508 0.880 -0.015 RESID 73 (L): 0.034 1.456 -0.936 -1.261 2.207 0.181 RESID 74 (F): 4.761 0.006 -0.911 -0.600 -1.605 0.485 RESID 75 (L): 1.393 -0.202 -0.162 0.923 -0.438 0.018 RESID 76 (W): -1.936 0.356 -1.627 0.239 1.218 0.463 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 70 Average Difference: 0.269 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 77 Average Difference: -0.069 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 65 Average Difference: -0.194 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 74 Average Difference: -0.331 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 69 Average Difference: -0.278 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 70 Average Difference: -0.262 +/- 0.555 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.955 -0.885 RESID 3 (H): CB 31.760 31.760 30.866 0.893 RESID 4 (M): N 120.140 120.140 122.657 -2.517 RESID 4 (M): HA 4.390 4.390 4.399 -0.009 RESID 4 (M): CA 55.160 55.160 56.870 -1.710 RESID 4 (M): CB 32.400 32.400 33.265 -0.865 RESID 4 (M): H 8.380 8.380 8.713 -0.333 RESID 5 (N): N 119.370 119.370 116.403 2.967 RESID 5 (N): CA 53.670 53.670 52.112 1.558 RESID 5 (N): CB 38.690 38.690 40.477 -1.787 RESID 5 (N): H 8.360 8.360 7.885 0.475 RESID 6 (H): HA 4.700 4.700 4.904 -0.204 RESID 6 (H): C 174.900 174.900 174.131 0.769 RESID 6 (H): CA 56.100 56.100 55.609 0.491 RESID 6 (H): CB 29.920 29.920 30.644 -0.724 RESID 7 (I): N 121.430 121.430 126.033 -4.603 RESID 7 (I): HA 4.080 4.080 4.245 -0.165 RESID 7 (I): C 175.940 175.940 174.859 1.081 RESID 7 (I): CA 61.711 61.711 60.602 1.109 RESID 7 (I): CB 38.560 38.560 39.745 -1.185 RESID 7 (I): H 8.090 8.090 8.389 -0.299 RESID 8 (N): N 121.280 121.280 126.863 -5.583 RESID 8 (N): HA 4.880 4.880 5.015 -0.135 RESID 8 (N): C 175.360 175.360 174.560 0.800 RESID 8 (N): CA 53.630 53.630 52.693 0.937 RESID 8 (N): CB 39.590 39.590 39.141 0.449 RESID 8 (N): H 8.520 8.520 8.707 -0.187 RESID 9 (T): N 112.710 112.710 117.073 -4.363 RESID 9 (T): HA 4.370 4.370 4.616 -0.246 RESID 9 (T): C 174.690 174.690 174.275 0.415 RESID 9 (T): CA 62.100 62.100 61.418 0.682 RESID 9 (T): CB 71.021 71.021 71.962 -0.941 RESID 9 (T): H 8.020 8.020 8.002 0.018 RESID 10 (K): N 122.130 122.130 124.073 -1.943 RESID 10 (K): HA 3.260 3.260 3.082 0.178 RESID 10 (K): C 177.710 177.710 178.060 -0.350 RESID 10 (K): CA 60.200 60.200 58.745 1.455 RESID 10 (K): CB 32.070 32.070 31.570 0.500 RESID 10 (K): H 8.390 8.390 8.416 -0.026 RESID 11 (A): N 118.760 118.760 121.156 -2.396 RESID 11 (A): HA 4.040 4.040 4.023 0.017 RESID 11 (A): C 180.540 180.540 179.772 0.768 RESID 11 (A): CA 54.991 54.991 55.118 -0.127 RESID 11 (A): CB 18.050 18.050 18.073 -0.023 RESID 11 (A): H 8.120 8.120 8.316 -0.196 RESID 12 (Q): N 116.840 116.840 117.646 -0.806 RESID 12 (Q): HA 4.040 4.040 4.127 -0.087 RESID 12 (Q): C 178.940 178.940 178.626 0.314 RESID 12 (Q): CA 58.561 58.561 58.357 0.204 RESID 12 (Q): CB 29.120 29.120 28.342 0.778 RESID 12 (Q): H 7.700 7.700 7.537 0.163 RESID 13 (V): N 121.610 121.610 120.198 1.412 RESID 13 (V): HA 3.460 3.460 3.760 -0.300 RESID 13 (V): C 176.920 176.920 177.976 -1.056 RESID 13 (V): CA 66.491 66.491 65.330 1.161 RESID 13 (V): CB 31.310 31.310 31.868 -0.558 RESID 13 (V): H 7.990 7.990 7.385 0.605 RESID 14 (I): N 118.850 118.850 120.369 -1.519 RESID 14 (I): HA 3.800 3.800 3.907 -0.107 RESID 14 (I): C 178.130 178.130 178.106 0.024 RESID 14 (I): CA 65.410 65.410 65.429 -0.019 RESID 14 (I): CB 37.170 37.170 37.871 -0.701 RESID 14 (I): H 8.220 8.220 8.004 0.216 RESID 15 (E): N 118.090 118.090 118.921 -0.831 RESID 15 (E): HA 3.960 3.960 4.088 -0.128 RESID 15 (E): C 178.310 178.310 178.855 -0.545 RESID 15 (E): CA 59.340 59.340 58.566 0.774 RESID 15 (E): CB 29.260 29.260 28.720 0.541 RESID 15 (E): H 7.940 7.940 7.944 -0.004 RESID 16 (A): N 120.860 120.860 122.412 -1.552 RESID 16 (A): HA 4.130 4.130 4.169 -0.039 RESID 16 (A): C 180.840 180.840 179.958 0.882 RESID 16 (A): CA 54.801 54.801 54.983 -0.182 RESID 16 (A): CB 17.790 17.790 18.158 -0.368 RESID 16 (A): H 7.560 7.560 7.705 -0.145 RESID 17 (F): N 116.830 116.830 116.926 -0.096 RESID 17 (F): HA 4.390 4.390 4.213 0.177 RESID 17 (F): C 177.550 177.550 177.581 -0.031 RESID 17 (F): CA 59.931 59.931 61.858 -1.927 RESID 17 (F): CB 37.890 37.890 38.249 -0.359 RESID 17 (F): H 7.730 7.730 7.728 0.002 RESID 18 (K): N 119.360 119.360 118.754 0.606 RESID 18 (K): HA 3.970 3.970 4.215 -0.245 RESID 18 (K): C 178.860 178.860 177.928 0.932 RESID 18 (K): CA 59.631 59.631 59.131 0.500 RESID 18 (K): CB 32.460 32.460 32.547 -0.087 RESID 18 (K): H 8.290 8.290 7.907 0.383 RESID 19 (V): N 116.479 116.479 117.641 -1.162 RESID 19 (V): HA 3.650 3.650 3.881 -0.231 RESID 19 (V): C 177.020 177.020 176.747 0.273 RESID 19 (V): CA 65.051 65.051 63.651 1.400 RESID 19 (V): CB 31.990 31.990 32.077 -0.087 RESID 19 (V): H 7.400 7.400 7.772 -0.372 RESID 20 (F): N 118.120 118.120 119.832 -1.712 RESID 20 (F): HA 4.330 4.330 4.080 0.250 RESID 20 (F): C 175.750 175.750 176.238 -0.488 RESID 20 (F): CA 58.791 58.791 59.958 -1.167 RESID 20 (F): CB 39.980 39.980 39.270 0.710 RESID 20 (F): H 7.260 7.260 7.289 -0.029 RESID 21 (D): N 120.640 120.640 119.116 1.524 RESID 21 (D): HA 5.130 5.130 4.516 0.614 RESID 21 (D): C 176.520 176.520 176.232 0.288 RESID 21 (D): CA 52.540 52.540 53.430 -0.890 RESID 21 (D): CB 39.980 39.980 40.197 -0.217 RESID 21 (D): H 7.910 7.910 8.141 -0.231 RESID 22 (R): N 124.740 124.740 124.767 -0.027 RESID 22 (R): HA 4.130 4.130 4.191 -0.061 RESID 22 (R): C 177.980 177.980 177.061 0.919 RESID 22 (R): CA 58.431 58.431 57.261 1.169 RESID 22 (R): CB 30.390 30.390 30.465 -0.075 RESID 22 (R): H 8.120 8.120 7.619 0.501 RESID 23 (D): N 116.400 116.400 118.390 -1.990 RESID 23 (D): HA 4.750 4.750 4.418 0.332 RESID 23 (D): C 176.750 176.750 176.700 0.050 RESID 23 (D): CA 54.721 54.721 54.646 0.075 RESID 23 (D): CB 41.220 41.220 41.280 -0.060 RESID 23 (D): H 8.670 8.670 7.925 0.745 RESID 24 (G): N 110.310 110.310 107.235 3.075 RESID 24 (G): C 175.410 175.410 175.077 0.333 RESID 24 (G): CA 47.064 47.064 45.117 1.947 RESID 24 (G): H 8.000 8.000 7.995 0.005 RESID 25 (N): N 118.870 118.870 118.786 0.084 RESID 25 (N): HA 4.860 4.860 4.467 0.393 RESID 25 (N): C 176.610 176.610 176.525 0.085 RESID 25 (N): CA 53.150 53.150 54.180 -1.030 RESID 25 (N): CB 39.430 39.430 39.023 0.407 RESID 25 (N): H 9.250 9.250 8.405 0.845 RESID 26 (G): N 110.130 110.130 108.679 1.451 RESID 26 (G): C 173.300 173.300 173.083 0.217 RESID 26 (G): CA 45.590 45.590 45.889 -0.299 RESID 26 (G): H 10.110 10.110 8.583 1.527 RESID 27 (Y): N 118.030 118.030 118.974 -0.944 RESID 27 (Y): HA 5.650 5.650 5.612 0.038 RESID 27 (Y): C 176.130 176.130 174.481 1.649 RESID 27 (Y): CA 57.291 57.291 55.467 1.824 RESID 27 (Y): CB 41.490 41.490 41.102 0.388 RESID 27 (Y): H 8.010 8.010 7.143 0.867 RESID 28 (V): N 111.260 111.260 121.510 -10.250 RESID 28 (V): HA 5.140 5.140 4.701 0.439 RESID 28 (V): C 175.330 175.330 176.451 -1.121 RESID 28 (V): CA 59.091 59.091 60.876 -1.785 RESID 28 (V): CB 36.340 36.340 35.453 0.887 RESID 28 (V): H 8.810 8.810 9.102 -0.292 RESID 29 (T): N 111.560 111.560 115.613 -4.053 RESID 29 (T): HA 4.680 4.680 4.494 0.186 RESID 29 (T): C 176.260 176.260 175.466 0.794 RESID 29 (T): CA 60.761 60.761 62.177 -1.416 RESID 29 (T): CB 69.981 69.981 69.788 0.193 RESID 29 (T): H 7.450 7.450 8.520 -1.070 RESID 30 (V): N 119.990 119.990 120.424 -0.434 RESID 30 (V): HA 3.560 3.560 3.832 -0.272 RESID 30 (V): C 177.080 177.080 176.589 0.491 RESID 30 (V): CA 65.941 65.941 64.466 1.475 RESID 30 (V): CB 31.400 31.400 31.666 -0.266 RESID 30 (V): H 7.990 7.990 7.933 0.057 RESID 31 (D): N 117.730 117.730 121.714 -3.984 RESID 31 (D): HA 4.320 4.320 4.228 0.092 RESID 31 (D): C 178.650 178.650 177.556 1.094 RESID 31 (D): CA 57.411 57.411 57.641 -0.230 RESID 31 (D): CB 40.710 40.710 40.711 -0.001 RESID 31 (D): H 8.060 8.060 8.452 -0.392 RESID 32 (Y): N 121.060 121.060 119.629 1.431 RESID 32 (Y): HA 4.200 4.200 4.095 0.105 RESID 32 (Y): C 177.040 177.040 177.074 -0.034 RESID 32 (Y): CA 61.171 61.171 60.272 0.899 RESID 32 (Y): CB 37.840 37.840 38.091 -0.251 RESID 32 (Y): H 7.760 7.760 7.622 0.138 RESID 33 (L): N 120.480 120.480 121.190 -0.710 RESID 33 (L): HA 3.950 3.950 4.131 -0.181 RESID 33 (L): C 178.060 178.060 178.677 -0.617 RESID 33 (L): CA 58.780 58.780 58.805 -0.025 RESID 33 (L): CB 42.140 42.140 42.084 0.056 RESID 33 (L): H 8.170 8.170 7.691 0.479 RESID 34 (R): N 115.900 115.900 117.563 -1.663 RESID 34 (R): HA 3.690 3.690 3.876 -0.186 RESID 34 (R): C 178.210 178.210 178.540 -0.330 RESID 34 (R): CA 60.381 60.381 59.532 0.849 RESID 34 (R): CB 30.330 30.330 30.010 0.320 RESID 34 (R): H 8.260 8.260 8.002 0.258 RESID 35 (K): N 119.800 119.800 119.710 0.090 RESID 35 (K): HA 3.960 3.960 3.962 -0.002 RESID 35 (K): CA 59.851 59.851 59.363 0.488 RESID 35 (K): CB 32.610 32.610 32.270 0.340 RESID 35 (K): H 7.460 7.460 7.276 0.184 RESID 36 (V): N 119.380 119.380 118.940 0.440 RESID 36 (V): HA 3.500 3.500 3.669 -0.169 RESID 36 (V): C 178.790 178.790 177.601 1.189 RESID 36 (V): CA 66.191 66.191 64.673 1.518 RESID 36 (V): CB 31.820 31.820 31.103 0.717 RESID 36 (V): H 8.020 8.020 7.312 0.708 RESID 37 (L): N 116.970 116.970 118.003 -1.033 RESID 37 (L): HA 4.060 4.060 4.211 -0.151 RESID 37 (L): C 179.560 179.560 177.209 2.351 RESID 37 (L): CA 57.991 57.991 55.628 2.363 RESID 37 (L): CB 41.010 41.010 41.137 -0.127 RESID 37 (L): H 8.250 8.250 7.488 0.762 RESID 38 (N): N 116.710 116.710 117.884 -1.174 RESID 38 (N): HA 4.580 4.580 4.484 0.096 RESID 38 (N): C 177.520 177.520 177.864 -0.344 RESID 38 (N): CA 55.950 55.950 56.049 -0.099 RESID 38 (N): CB 39.090 39.090 38.982 0.108 RESID 38 (N): H 8.120 8.120 7.595 0.525 RESID 39 (E): N 118.700 118.700 120.101 -1.401 RESID 39 (E): HA 4.250 4.250 4.152 0.098 RESID 39 (E): C 177.680 177.680 177.750 -0.070 RESID 39 (E): CA 57.801 57.801 58.731 -0.930 RESID 39 (E): CB 29.570 29.570 29.361 0.209 RESID 39 (E): H 7.800 7.800 7.804 -0.004 RESID 40 (L): N 118.760 118.760 119.496 -0.736 RESID 40 (L): HA 4.370 4.370 4.610 -0.240 RESID 40 (L): C 177.940 177.940 177.484 0.456 RESID 40 (L): CA 55.751 55.751 53.927 1.824 RESID 40 (L): CB 42.130 42.130 41.567 0.563 RESID 40 (L): H 7.710 7.710 7.485 0.225 RESID 41 (G): N 106.700 106.700 108.395 -1.695 RESID 41 (G): CA 46.100 46.100 46.926 -0.826 RESID 41 (G): H 7.780 7.780 7.731 0.049 RESID 42 (D): N 120.920 120.920 120.947 -0.027 RESID 42 (D): HA 4.560 4.560 4.402 0.158 RESID 42 (D): C 176.280 176.280 177.529 -1.249 RESID 42 (D): CA 54.891 54.891 57.179 -2.288 RESID 42 (D): CB 40.410 40.410 40.762 -0.352 RESID 42 (D): H 8.440 8.440 8.307 0.133 RESID 43 (M): N 118.550 118.550 117.097 1.453 RESID 43 (M): HA 4.380 4.380 4.295 0.085 RESID 43 (M): C 175.810 175.810 176.917 -1.107 RESID 43 (M): CA 56.801 56.801 57.172 -0.371 RESID 43 (M): CB 33.140 33.140 33.881 -0.741 RESID 43 (M): H 8.180 8.180 7.491 0.689 RESID 44 (M): N 119.050 119.050 118.333 0.717 RESID 44 (M): HA 4.870 4.870 4.903 -0.033 RESID 44 (M): CA 53.170 53.170 52.058 1.112 RESID 44 (M): CB 33.870 33.870 32.228 1.641 RESID 44 (M): H 7.920 7.920 8.000 -0.080 RESID 45 (P): HA 4.530 4.530 4.579 -0.049 RESID 45 (P): C 177.450 177.450 177.540 -0.090 RESID 45 (P): CA 62.751 62.751 63.335 -0.584 RESID 45 (P): CB 32.340 32.340 31.451 0.889 RESID 46 (A): N 126.480 126.480 128.377 -1.897 RESID 46 (A): HA 4.090 4.090 3.988 0.102 RESID 46 (A): CA 55.531 55.531 55.196 0.335 RESID 46 (A): CB 18.870 18.870 18.980 -0.109 RESID 46 (A): H 8.660 8.660 8.238 0.422 RESID 47 (D): N 115.320 115.320 118.039 -2.719 RESID 47 (D): HA 4.400 4.400 4.555 -0.155 RESID 47 (D): C 179.710 179.710 178.335 1.375 RESID 47 (D): CA 56.701 56.701 57.522 -0.821 RESID 47 (D): CB 39.690 39.690 40.804 -1.114 RESID 47 (D): H 8.840 8.840 8.559 0.281 RESID 48 (E): N 120.590 120.590 119.426 1.164 RESID 48 (E): HA 4.270 4.270 4.198 0.072 RESID 48 (E): C 178.700 178.700 178.938 -0.238 RESID 48 (E): CA 58.521 58.521 58.733 -0.212 RESID 48 (E): CB 29.900 29.900 29.458 0.442 RESID 48 (E): H 7.580 7.580 7.737 -0.157 RESID 49 (I): N 119.990 119.990 120.196 -0.206 RESID 49 (I): HA 3.780 3.780 3.584 0.196 RESID 49 (I): C 177.640 177.640 178.166 -0.526 RESID 49 (I): CA 65.131 65.131 65.154 -0.023 RESID 49 (I): CB 37.700 37.700 37.869 -0.169 RESID 49 (I): H 7.690 7.690 7.781 -0.091 RESID 50 (E): N 117.290 117.290 118.806 -1.516 RESID 50 (E): HA 3.970 3.970 3.995 -0.025 RESID 50 (E): C 179.400 179.400 178.955 0.445 RESID 50 (E): CA 59.181 59.181 59.722 -0.541 RESID 50 (E): CB 28.650 28.650 29.223 -0.573 RESID 50 (E): H 8.040 8.040 8.092 -0.052 RESID 51 (E): N 119.160 119.160 119.592 -0.432 RESID 51 (E): HA 4.220 4.220 4.111 0.109 RESID 51 (E): C 179.810 179.810 179.156 0.654 RESID 51 (E): CA 59.451 59.451 58.977 0.474 RESID 51 (E): CB 29.310 29.310 29.434 -0.124 RESID 51 (E): H 7.750 7.750 7.579 0.171 RESID 52 (M): N 118.780 118.780 118.426 0.354 RESID 52 (M): HA 4.200 4.200 4.459 -0.259 RESID 52 (M): CA 59.191 59.191 58.904 0.287 RESID 52 (M): CB 33.580 33.580 33.030 0.550 RESID 52 (M): H 7.998 7.998 7.705 0.293 RESID 53 (I): N 120.910 120.910 120.211 0.699 RESID 53 (I): HA 3.530 3.530 3.273 0.257 RESID 53 (I): C 177.086 177.086 177.445 -0.359 RESID 53 (I): CA 66.669 66.669 64.751 1.917 RESID 53 (I): CB 37.680 37.680 37.329 0.351 RESID 53 (I): H 8.420 8.420 8.074 0.346 RESID 54 (Y): N 119.030 119.030 118.166 0.864 RESID 54 (Y): HA 4.300 4.300 4.076 0.224 RESID 54 (Y): C 177.910 177.910 177.585 0.325 RESID 54 (Y): CA 60.771 60.771 61.465 -0.694 RESID 54 (Y): CB 37.550 37.550 37.629 -0.079 RESID 54 (Y): H 7.850 7.850 7.786 0.064 RESID 55 (E): N 115.700 115.700 117.561 -1.861 RESID 55 (E): HA 3.900 3.900 4.109 -0.209 RESID 55 (E): C 178.280 178.280 177.745 0.535 RESID 55 (E): CA 58.391 58.391 57.960 0.431 RESID 55 (E): CB 29.510 29.510 29.695 -0.185 RESID 55 (E): H 7.850 7.850 7.573 0.277 RESID 56 (A): N 119.710 119.710 121.533 -1.823 RESID 56 (A): HA 4.390 4.390 3.926 0.464 RESID 56 (A): C 177.670 177.670 176.354 1.316 RESID 56 (A): CA 53.170 53.170 53.766 -0.596 RESID 56 (A): CB 19.990 19.990 18.744 1.246 RESID 56 (A): H 8.009 8.009 7.630 0.379 RESID 57 (D): N 117.020 117.020 116.404 0.616 RESID 57 (D): HA 5.340 5.340 5.273 0.067 RESID 57 (D): CA 52.310 52.310 50.216 2.094 RESID 57 (D): CB 40.870 40.870 42.062 -1.192 RESID 57 (D): H 8.020 8.020 7.740 0.280 RESID 58 (P): HA 4.310 4.310 4.553 -0.243 RESID 58 (P): C 178.470 178.470 177.086 1.384 RESID 58 (P): CA 65.331 65.331 63.476 1.855 RESID 58 (P): CB 31.630 31.630 32.295 -0.665 RESID 59 (Q): N 115.810 115.810 119.007 -3.197 RESID 59 (Q): HA 4.510 4.510 4.202 0.308 RESID 59 (Q): C 176.290 176.290 175.830 0.460 RESID 59 (Q): CA 54.881 54.881 55.690 -0.809 RESID 59 (Q): CB 27.580 27.580 28.865 -1.285 RESID 59 (Q): H 8.750 8.750 7.936 0.814 RESID 60 (N): N 118.250 118.250 114.949 3.301 RESID 60 (N): HA 4.400 4.400 4.495 -0.095 RESID 60 (N): C 175.330 175.330 174.526 0.804 RESID 60 (N): CA 54.411 54.411 54.073 0.338 RESID 60 (N): CB 36.770 36.770 37.071 -0.301 RESID 60 (N): H 8.350 8.350 8.137 0.213 RESID 61 (S): N 118.650 118.650 113.600 5.050 RESID 61 (S): HA 4.300 4.300 4.593 -0.293 RESID 61 (S): C 176.810 176.810 174.275 2.535 RESID 61 (S): CA 60.881 60.881 58.484 2.397 RESID 61 (S): CB 65.031 65.031 64.581 0.450 RESID 61 (S): H 9.990 9.990 8.001 1.989 RESID 62 (G): N 112.630 112.630 110.016 2.614 RESID 62 (G): C 173.960 173.960 172.768 1.192 RESID 62 (G): CA 45.330 45.330 45.097 0.233 RESID 62 (G): H 10.440 10.440 8.107 2.333 RESID 63 (Y): N 121.250 121.250 119.412 1.838 RESID 63 (Y): HA 5.250 5.250 4.924 0.326 RESID 63 (Y): C 173.900 173.900 173.640 0.260 RESID 63 (Y): CA 57.271 57.271 57.381 -0.110 RESID 63 (Y): CB 42.760 42.760 40.656 2.104 RESID 63 (Y): H 8.180 8.180 8.109 0.071 RESID 64 (V): N 115.490 115.490 120.966 -5.476 RESID 64 (V): HA 4.480 4.480 4.646 -0.166 RESID 64 (V): C 174.240 174.240 174.326 -0.086 RESID 64 (V): CA 60.181 60.181 59.213 0.968 RESID 64 (V): CB 36.590 36.590 35.653 0.937 RESID 64 (V): H 8.930 8.930 8.046 0.884 RESID 65 (Q): N 128.370 128.370 128.635 -0.265 RESID 65 (Q): HA 4.430 4.430 4.351 0.079 RESID 65 (Q): C 177.110 177.110 176.122 0.988 RESID 65 (Q): CA 55.171 55.171 55.113 0.058 RESID 65 (Q): CB 27.790 27.790 27.935 -0.145 RESID 65 (Q): H 8.870 8.870 8.816 0.054 RESID 66 (Y): N 124.870 124.870 122.150 2.720 RESID 66 (Y): HA 4.010 4.010 3.984 0.026 RESID 66 (Y): C 176.650 176.650 176.866 -0.216 RESID 66 (Y): CA 60.281 60.281 60.675 -0.394 RESID 66 (Y): CB 37.510 37.510 36.994 0.516 RESID 66 (Y): H 7.490 7.490 8.172 -0.682 RESID 67 (E): N 125.080 125.080 118.429 6.651 RESID 67 (E): HA 3.950 3.950 3.872 0.078 RESID 67 (E): C 179.630 179.630 177.638 1.992 RESID 67 (E): CA 60.741 60.741 59.389 1.352 RESID 67 (E): CB 28.910 28.910 29.128 -0.218 RESID 67 (E): H 9.010 9.010 8.082 0.928 RESID 68 (T): N 114.620 114.620 112.350 2.270 RESID 68 (T): HA 4.000 4.000 4.093 -0.093 RESID 68 (T): C 176.510 176.510 176.297 0.213 RESID 68 (T): CA 64.921 64.921 64.845 0.076 RESID 68 (T): CB 68.451 68.451 68.798 -0.347 RESID 68 (T): H 7.550 7.550 7.325 0.225 RESID 69 (F): N 122.710 122.710 122.822 -0.112 RESID 69 (F): HA 4.130 4.130 4.328 -0.198 RESID 69 (F): C 177.160 177.160 176.746 0.414 RESID 69 (F): CA 61.791 61.791 60.577 1.214 RESID 69 (F): CB 40.070 40.070 39.478 0.592 RESID 69 (F): H 7.740 7.740 7.719 0.021 RESID 70 (V): N 116.340 116.340 117.026 -0.686 RESID 70 (V): HA 3.690 3.690 3.537 0.153 RESID 70 (V): C 178.010 178.010 177.938 0.072 RESID 70 (V): CA 66.391 66.391 65.326 1.065 RESID 70 (V): CB 31.620 31.620 31.194 0.426 RESID 70 (V): H 8.600 8.600 8.180 0.420 RESID 71 (G): N 105.990 105.990 108.027 -2.037 RESID 71 (G): C 174.980 174.980 176.251 -1.271 RESID 71 (G): CA 46.750 46.750 47.199 -0.449 RESID 71 (G): H 7.690 7.690 7.616 0.074 RESID 72 (M): N 117.740 117.740 121.012 -3.272 RESID 72 (M): HA 4.260 4.260 4.261 -0.001 RESID 72 (M): C 176.400 176.400 177.649 -1.249 RESID 72 (M): CA 56.611 56.611 58.057 -1.446 RESID 72 (M): CB 33.000 33.000 32.409 0.591 RESID 72 (M): H 7.450 7.450 7.338 0.112 RESID 73 (L): N 118.370 118.370 118.530 -0.160 RESID 73 (L): HA 4.020 4.020 3.751 0.269 RESID 73 (L): C 176.700 176.700 177.961 -1.261 RESID 73 (L): CA 55.521 55.521 56.645 -1.124 RESID 73 (L): CB 43.100 43.100 41.518 1.582 RESID 73 (L): H 7.380 7.380 7.589 -0.209 RESID 74 (F): N 117.280 117.280 115.517 1.763 RESID 74 (F): HA 4.490 4.490 4.843 -0.353 RESID 74 (F): C 175.380 175.380 174.939 0.441 RESID 74 (F): CA 57.381 57.381 57.739 -0.358 RESID 74 (F): CB 38.410 38.410 38.315 0.095 RESID 74 (F): H 7.830 7.830 7.705 0.125 RESID 75 (L): N 120.310 120.310 119.597 0.713 RESID 75 (L): HA 4.150 4.150 4.649 -0.499 RESID 75 (L): C 176.640 176.640 176.574 0.066 RESID 75 (L): CA 55.451 55.451 55.002 0.449 RESID 75 (L): CB 41.790 41.790 44.393 -2.603 RESID 75 (L): H 7.270 7.270 7.793 -0.523 RESID 76 (W): N 119.350 119.350 122.051 -2.701 RESID 76 (W): HA 4.810 4.810 4.508 0.302 RESID 76 (W): C 175.050 175.050 175.543 -0.493 RESID 76 (W): CA 57.081 57.081 56.281 0.800 RESID 76 (W): CB 29.700 29.700 28.209 1.491 RESID 76 (W): H 7.870 7.870 7.975 -0.105 N HA C CA CB H RESID 4 (M): -2.517 -0.009 ----- -1.710 -0.865 -0.333 RESID 5 (N): 2.967 ----- ----- 1.558 -1.787 0.475 RESID 6 (H): ----- -0.204 0.769 0.491 -0.724 ----- RESID 7 (I): -4.603 -0.165 1.081 1.109 -1.185 -0.299 RESID 8 (N): -5.583 -0.135 0.800 0.937 0.449 -0.187 RESID 9 (T): -4.363 -0.246 0.415 0.682 -0.941 0.018 RESID 10 (K): -1.943 0.178 -0.350 1.455 0.500 -0.026 RESID 11 (A): -2.396 0.017 0.768 -0.127 -0.023 -0.196 RESID 12 (Q): -0.806 -0.087 0.314 0.204 0.778 0.163 RESID 13 (V): 1.412 -0.300 -1.056 1.161 -0.558 0.605 RESID 14 (I): -1.519 -0.107 0.024 -0.019 -0.701 0.216 RESID 15 (E): -0.831 -0.128 -0.545 0.774 0.541 -0.004 RESID 16 (A): -1.552 -0.039 0.882 -0.182 -0.368 -0.145 RESID 17 (F): -0.096 0.177 -0.031 -1.927 -0.359 0.002 RESID 18 (K): 0.606 -0.245 0.932 0.500 -0.087 0.383 RESID 19 (V): -1.162 -0.231 0.273 1.400 -0.087 -0.372 RESID 20 (F): -1.712 0.250 -0.488 -1.167 0.710 -0.029 RESID 21 (D): 1.524 0.614 0.288 -0.890 -0.217 -0.231 RESID 22 (R): -0.027 -0.061 0.919 1.169 -0.075 0.501 RESID 23 (D): -1.990 0.332 0.050 0.075 -0.060 0.745 RESID 24 (G): 3.075 ----- 0.333 1.947 ----- 0.005 RESID 25 (N): 0.084 0.393 0.085 -1.030 0.407 0.845 RESID 26 (G): 1.451 ----- 0.217 -0.299 ----- 1.527 RESID 27 (Y): -0.944 0.038 1.649 1.824 0.388 0.867 RESID 28 (V): -10.250 0.439 -1.121 -1.785 0.887 -0.292 RESID 29 (T): -4.053 0.186 0.794 -1.416 0.193 -1.070 RESID 30 (V): -0.434 -0.272 0.491 1.475 -0.266 0.057 RESID 31 (D): -3.984 0.092 1.094 -0.230 -0.001 -0.392 RESID 32 (Y): 1.431 0.105 -0.034 0.899 -0.251 0.138 RESID 33 (L): -0.710 -0.181 -0.617 -0.025 0.056 0.479 RESID 34 (R): -1.663 -0.186 -0.330 0.849 0.320 0.258 RESID 35 (K): 0.090 -0.002 ----- 0.488 0.340 0.184 RESID 36 (V): 0.440 -0.169 1.189 1.518 0.717 0.708 RESID 37 (L): -1.033 -0.151 2.351 2.363 -0.127 0.762 RESID 38 (N): -1.174 0.096 -0.344 -0.099 0.108 0.525 RESID 39 (E): -1.401 0.098 -0.070 -0.930 0.209 -0.004 RESID 40 (L): -0.736 -0.240 0.456 1.824 0.563 0.225 RESID 41 (G): -1.695 ----- ----- -0.826 ----- 0.049 RESID 42 (D): -0.027 0.158 -1.249 -2.288 -0.352 0.133 RESID 43 (M): 1.453 0.085 -1.107 -0.371 -0.741 0.689 RESID 44 (M): 0.717 -0.033 ----- 1.112 1.641 -0.080 RESID 45 (P): ----- -0.049 -0.090 -0.584 0.889 ----- RESID 46 (A): -1.897 0.102 ----- 0.335 -0.109 0.422 RESID 47 (D): -2.719 -0.155 1.375 -0.821 -1.114 0.281 RESID 48 (E): 1.164 0.072 -0.238 -0.212 0.442 -0.157 RESID 49 (I): -0.206 0.196 -0.526 -0.023 -0.169 -0.091 RESID 50 (E): -1.516 -0.025 0.445 -0.541 -0.573 -0.052 RESID 51 (E): -0.432 0.109 0.654 0.474 -0.124 0.171 RESID 52 (M): 0.354 -0.259 ----- 0.287 0.550 0.293 RESID 53 (I): 0.699 0.257 -0.359 1.917 0.351 0.346 RESID 54 (Y): 0.864 0.224 0.325 -0.694 -0.079 0.064 RESID 55 (E): -1.861 -0.209 0.535 0.431 -0.185 0.277 RESID 56 (A): -1.823 0.464 1.316 -0.596 1.246 0.379 RESID 57 (D): 0.616 0.067 ----- 2.094 -1.192 0.280 RESID 58 (P): ----- -0.243 1.384 1.855 -0.665 ----- RESID 59 (Q): -3.197 0.308 0.460 -0.809 -1.285 0.814 RESID 60 (N): 3.301 -0.095 0.804 0.338 -0.301 0.213 RESID 61 (S): 5.050 -0.293 2.535 2.397 0.450 1.989 RESID 62 (G): 2.614 ----- 1.192 0.233 ----- 2.333 RESID 63 (Y): 1.838 0.326 0.260 -0.110 2.104 0.071 RESID 64 (V): -5.476 -0.166 -0.086 0.968 0.937 0.884 RESID 65 (Q): -0.265 0.079 0.988 0.058 -0.145 0.054 RESID 66 (Y): 2.720 0.026 -0.216 -0.394 0.516 -0.682 RESID 67 (E): 6.651 0.078 1.992 1.352 -0.218 0.928 RESID 68 (T): 2.270 -0.093 0.213 0.076 -0.347 0.225 RESID 69 (F): -0.112 -0.198 0.414 1.214 0.592 0.021 RESID 70 (V): -0.686 0.153 0.072 1.065 0.426 0.420 RESID 71 (G): -2.037 ----- -1.271 -0.449 ----- 0.074 RESID 72 (M): -3.272 -0.001 -1.249 -1.446 0.591 0.112 RESID 73 (L): -0.160 0.269 -1.261 -1.124 1.582 -0.209 RESID 74 (F): 1.763 -0.353 0.441 -0.358 0.095 0.125 RESID 75 (L): 0.713 -0.499 0.066 0.449 -2.603 -0.523 RESID 76 (W): -2.701 0.302 -0.493 0.800 1.491 -0.105 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 70 Average Difference: 0.596 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 77 Average Difference: -0.027 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 65 Average Difference: -0.285 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 74 Average Difference: -0.240 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 69 Average Difference: -0.045 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 70 Average Difference: -0.227 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.529 -0.459 RESID 3 (H): CB 31.760 31.760 30.926 0.834 RESID 4 (M): N 120.140 120.140 121.217 -1.077 RESID 4 (M): HA 4.390 4.390 4.539 -0.149 RESID 4 (M): CA 55.160 55.160 55.407 -0.247 RESID 4 (M): CB 32.400 32.400 33.302 -0.902 RESID 4 (M): H 8.380 8.380 8.508 -0.128 RESID 5 (N): N 119.370 119.370 118.242 1.128 RESID 5 (N): CA 53.670 53.670 53.371 0.298 RESID 5 (N): CB 38.690 38.690 38.775 -0.085 RESID 5 (N): H 8.360 8.360 8.540 -0.180 RESID 6 (H): HA 4.700 4.700 4.529 0.171 RESID 6 (H): C 174.900 174.900 174.439 0.461 RESID 6 (H): CA 56.100 56.100 55.938 0.162 RESID 6 (H): CB 29.920 29.920 28.165 1.755 RESID 7 (I): N 121.430 121.430 126.378 -4.948 RESID 7 (I): HA 4.080 4.080 4.230 -0.150 RESID 7 (I): C 175.940 175.940 174.231 1.709 RESID 7 (I): CA 61.711 61.711 60.809 0.902 RESID 7 (I): CB 38.560 38.560 38.665 -0.105 RESID 7 (I): H 8.090 8.090 7.726 0.364 RESID 8 (N): N 121.280 121.280 126.427 -5.147 RESID 8 (N): HA 4.880 4.880 4.921 -0.041 RESID 8 (N): C 175.360 175.360 173.663 1.697 RESID 8 (N): CA 53.630 53.630 53.123 0.506 RESID 8 (N): CB 39.590 39.590 40.025 -0.435 RESID 8 (N): H 8.520 8.520 8.534 -0.014 RESID 9 (T): N 112.710 112.710 118.435 -5.725 RESID 9 (T): HA 4.370 4.370 4.626 -0.256 RESID 9 (T): C 174.690 174.690 174.383 0.307 RESID 9 (T): CA 62.100 62.100 60.527 1.573 RESID 9 (T): CB 71.021 71.021 70.696 0.325 RESID 9 (T): H 8.020 8.020 8.209 -0.189 RESID 10 (K): N 122.130 122.130 122.062 0.068 RESID 10 (K): HA 3.260 3.260 3.633 -0.373 RESID 10 (K): C 177.710 177.710 177.576 0.134 RESID 10 (K): CA 60.200 60.200 58.673 1.527 RESID 10 (K): CB 32.070 32.070 31.571 0.499 RESID 10 (K): H 8.390 8.390 8.851 -0.461 RESID 11 (A): N 118.760 118.760 122.616 -3.856 RESID 11 (A): HA 4.040 4.040 4.016 0.024 RESID 11 (A): C 180.540 180.540 179.771 0.769 RESID 11 (A): CA 54.991 54.991 55.000 -0.009 RESID 11 (A): CB 18.050 18.050 18.070 -0.020 RESID 11 (A): H 8.120 8.120 7.600 0.520 RESID 12 (Q): N 116.840 116.840 117.790 -0.950 RESID 12 (Q): HA 4.040 4.040 4.164 -0.124 RESID 12 (Q): C 178.940 178.940 178.750 0.190 RESID 12 (Q): CA 58.561 58.561 58.409 0.152 RESID 12 (Q): CB 29.120 29.120 28.299 0.821 RESID 12 (Q): H 7.700 7.700 7.586 0.114 RESID 13 (V): N 121.610 121.610 119.232 2.378 RESID 13 (V): HA 3.460 3.460 3.744 -0.284 RESID 13 (V): C 176.920 176.920 177.812 -0.892 RESID 13 (V): CA 66.491 66.491 64.609 1.882 RESID 13 (V): CB 31.310 31.310 31.552 -0.242 RESID 13 (V): H 7.990 7.990 7.196 0.794 RESID 14 (I): N 118.850 118.850 120.508 -1.658 RESID 14 (I): HA 3.800 3.800 3.677 0.123 RESID 14 (I): C 178.130 178.130 178.019 0.111 RESID 14 (I): CA 65.410 65.410 65.468 -0.058 RESID 14 (I): CB 37.170 37.170 37.890 -0.720 RESID 14 (I): H 8.220 8.220 7.561 0.659 RESID 15 (E): N 118.090 118.090 118.977 -0.887 RESID 15 (E): HA 3.960 3.960 4.042 -0.082 RESID 15 (E): C 178.310 178.310 178.562 -0.252 RESID 15 (E): CA 59.340 59.340 59.172 0.168 RESID 15 (E): CB 29.260 29.260 29.244 0.016 RESID 15 (E): H 7.940 7.940 8.289 -0.349 RESID 16 (A): N 120.860 120.860 120.969 -0.109 RESID 16 (A): HA 4.130 4.130 4.151 -0.021 RESID 16 (A): C 180.840 180.840 178.111 2.729 RESID 16 (A): CA 54.801 54.801 54.287 0.514 RESID 16 (A): CB 17.790 17.790 18.241 -0.451 RESID 16 (A): H 7.560 7.560 7.665 -0.105 RESID 17 (F): N 116.830 116.830 117.254 -0.424 RESID 17 (F): HA 4.390 4.390 4.620 -0.230 RESID 17 (F): C 177.550 177.550 177.558 -0.008 RESID 17 (F): CA 59.931 59.931 61.268 -1.337 RESID 17 (F): CB 37.890 37.890 38.773 -0.883 RESID 17 (F): H 7.730 7.730 7.667 0.063 RESID 18 (K): N 119.360 119.360 118.555 0.805 RESID 18 (K): HA 3.970 3.970 4.217 -0.247 RESID 18 (K): C 178.860 178.860 177.564 1.296 RESID 18 (K): CA 59.631 59.631 58.840 0.791 RESID 18 (K): CB 32.460 32.460 32.302 0.158 RESID 18 (K): H 8.290 8.290 7.837 0.453 RESID 19 (V): N 116.479 116.479 118.238 -1.759 RESID 19 (V): HA 3.650 3.650 3.796 -0.146 RESID 19 (V): C 177.020 177.020 177.103 -0.083 RESID 19 (V): CA 65.051 65.051 64.473 0.578 RESID 19 (V): CB 31.990 31.990 32.009 -0.019 RESID 19 (V): H 7.400 7.400 7.659 -0.259 RESID 20 (F): N 118.120 118.120 118.296 -0.176 RESID 20 (F): HA 4.330 4.330 4.323 0.007 RESID 20 (F): C 175.750 175.750 175.573 0.177 RESID 20 (F): CA 58.791 58.791 59.128 -0.337 RESID 20 (F): CB 39.980 39.980 39.882 0.098 RESID 20 (F): H 7.260 7.260 7.468 -0.208 RESID 21 (D): N 120.640 120.640 120.026 0.614 RESID 21 (D): HA 5.130 5.130 4.372 0.758 RESID 21 (D): C 176.520 176.520 176.674 -0.154 RESID 21 (D): CA 52.540 52.540 54.366 -1.826 RESID 21 (D): CB 39.980 39.980 41.213 -1.233 RESID 21 (D): H 7.910 7.910 7.754 0.156 RESID 22 (R): N 124.740 124.740 126.594 -1.854 RESID 22 (R): HA 4.130 4.130 4.147 -0.017 RESID 22 (R): C 177.980 177.980 177.248 0.732 RESID 22 (R): CA 58.431 58.431 57.952 0.479 RESID 22 (R): CB 30.390 30.390 30.375 0.015 RESID 22 (R): H 8.120 8.120 8.286 -0.166 RESID 23 (D): N 116.400 116.400 115.884 0.516 RESID 23 (D): HA 4.750 4.750 4.602 0.148 RESID 23 (D): C 176.750 176.750 176.362 0.388 RESID 23 (D): CA 54.721 54.721 54.537 0.184 RESID 23 (D): CB 41.220 41.220 41.021 0.199 RESID 23 (D): H 8.670 8.670 8.245 0.425 RESID 24 (G): N 110.310 110.310 108.031 2.279 RESID 24 (G): C 175.410 175.410 174.736 0.674 RESID 24 (G): CA 47.064 47.064 45.395 1.669 RESID 24 (G): H 8.000 8.000 8.037 -0.037 RESID 25 (N): N 118.870 118.870 117.955 0.915 RESID 25 (N): HA 4.860 4.860 4.361 0.499 RESID 25 (N): C 176.610 176.610 175.986 0.624 RESID 25 (N): CA 53.150 53.150 54.589 -1.439 RESID 25 (N): CB 39.430 39.430 39.527 -0.097 RESID 25 (N): H 9.250 9.250 8.560 0.690 RESID 26 (G): N 110.130 110.130 106.339 3.791 RESID 26 (G): C 173.300 173.300 172.898 0.402 RESID 26 (G): CA 45.590 45.590 45.108 0.482 RESID 26 (G): H 10.110 10.110 8.253 1.857 RESID 27 (Y): N 118.030 118.030 118.243 -0.213 RESID 27 (Y): HA 5.650 5.650 5.440 0.210 RESID 27 (Y): C 176.130 176.130 174.011 2.119 RESID 27 (Y): CA 57.291 57.291 56.025 1.266 RESID 27 (Y): CB 41.490 41.490 40.737 0.753 RESID 27 (Y): H 8.010 8.010 7.282 0.728 RESID 28 (V): N 111.260 111.260 115.158 -3.898 RESID 28 (V): HA 5.140 5.140 4.945 0.195 RESID 28 (V): C 175.330 175.330 175.556 -0.226 RESID 28 (V): CA 59.091 59.091 59.363 -0.272 RESID 28 (V): CB 36.340 36.340 35.581 0.759 RESID 28 (V): H 8.810 8.810 8.593 0.217 RESID 29 (T): N 111.560 111.560 111.308 0.252 RESID 29 (T): HA 4.680 4.680 4.771 -0.091 RESID 29 (T): C 176.260 176.260 175.717 0.543 RESID 29 (T): CA 60.761 60.761 61.067 -0.306 RESID 29 (T): CB 69.981 69.981 69.766 0.215 RESID 29 (T): H 7.450 7.450 8.248 -0.798 RESID 30 (V): N 119.990 119.990 121.496 -1.506 RESID 30 (V): HA 3.560 3.560 3.985 -0.425 RESID 30 (V): C 177.080 177.080 176.154 0.926 RESID 30 (V): CA 65.941 65.941 64.123 1.818 RESID 30 (V): CB 31.400 31.400 31.891 -0.491 RESID 30 (V): H 7.990 7.990 7.962 0.028 RESID 31 (D): N 117.730 117.730 120.621 -2.891 RESID 31 (D): HA 4.320 4.320 4.313 0.007 RESID 31 (D): C 178.650 178.650 177.868 0.782 RESID 31 (D): CA 57.411 57.411 57.216 0.195 RESID 31 (D): CB 40.710 40.710 40.011 0.699 RESID 31 (D): H 8.060 8.060 8.572 -0.512 RESID 32 (Y): N 121.060 121.060 120.604 0.456 RESID 32 (Y): HA 4.200 4.200 4.165 0.035 RESID 32 (Y): C 177.040 177.040 176.988 0.052 RESID 32 (Y): CA 61.171 61.171 60.796 0.375 RESID 32 (Y): CB 37.840 37.840 38.818 -0.978 RESID 32 (Y): H 7.760 7.760 7.471 0.289 RESID 33 (L): N 120.480 120.480 121.049 -0.569 RESID 33 (L): HA 3.950 3.950 4.307 -0.357 RESID 33 (L): C 178.060 178.060 178.538 -0.478 RESID 33 (L): CA 58.780 58.780 58.534 0.246 RESID 33 (L): CB 42.140 42.140 42.210 -0.070 RESID 33 (L): H 8.170 8.170 7.679 0.491 RESID 34 (R): N 115.900 115.900 116.856 -0.956 RESID 34 (R): HA 3.690 3.690 4.076 -0.386 RESID 34 (R): C 178.210 178.210 178.713 -0.503 RESID 34 (R): CA 60.381 60.381 58.819 1.562 RESID 34 (R): CB 30.330 30.330 29.911 0.419 RESID 34 (R): H 8.260 8.260 8.023 0.237 RESID 35 (K): N 119.800 119.800 120.983 -1.183 RESID 35 (K): HA 3.960 3.960 4.008 -0.048 RESID 35 (K): CA 59.851 59.851 59.321 0.530 RESID 35 (K): CB 32.610 32.610 32.182 0.428 RESID 35 (K): H 7.460 7.460 7.439 0.021 RESID 36 (V): N 119.380 119.380 119.099 0.281 RESID 36 (V): HA 3.500 3.500 3.852 -0.352 RESID 36 (V): C 178.790 178.790 177.716 1.074 RESID 36 (V): CA 66.191 66.191 64.612 1.579 RESID 36 (V): CB 31.820 31.820 31.514 0.306 RESID 36 (V): H 8.020 8.020 7.148 0.872 RESID 37 (L): N 116.970 116.970 117.311 -0.341 RESID 37 (L): HA 4.060 4.060 4.280 -0.220 RESID 37 (L): C 179.560 179.560 177.278 2.282 RESID 37 (L): CA 57.991 57.991 55.893 2.098 RESID 37 (L): CB 41.010 41.010 41.306 -0.296 RESID 37 (L): H 8.250 8.250 7.684 0.566 RESID 38 (N): N 116.710 116.710 118.119 -1.409 RESID 38 (N): HA 4.580 4.580 4.533 0.047 RESID 38 (N): C 177.520 177.520 177.714 -0.194 RESID 38 (N): CA 55.950 55.950 56.184 -0.234 RESID 38 (N): CB 39.090 39.090 38.919 0.171 RESID 38 (N): H 8.120 8.120 7.548 0.572 RESID 39 (E): N 118.700 118.700 120.261 -1.561 RESID 39 (E): HA 4.250 4.250 4.207 0.043 RESID 39 (E): C 177.680 177.680 178.388 -0.708 RESID 39 (E): CA 57.801 57.801 58.479 -0.678 RESID 39 (E): CB 29.570 29.570 29.379 0.191 RESID 39 (E): H 7.800 7.800 7.741 0.059 RESID 40 (L): N 118.760 118.760 119.706 -0.946 RESID 40 (L): HA 4.370 4.370 4.589 -0.219 RESID 40 (L): C 177.940 177.940 177.883 0.057 RESID 40 (L): CA 55.751 55.751 54.167 1.584 RESID 40 (L): CB 42.130 42.130 41.509 0.621 RESID 40 (L): H 7.710 7.710 7.555 0.155 RESID 41 (G): N 106.700 106.700 107.973 -1.273 RESID 41 (G): CA 46.100 46.100 45.917 0.183 RESID 41 (G): H 7.780 7.780 7.610 0.170 RESID 42 (D): N 120.920 120.920 120.406 0.514 RESID 42 (D): HA 4.560 4.560 4.432 0.128 RESID 42 (D): C 176.280 176.280 177.688 -1.408 RESID 42 (D): CA 54.891 54.891 56.617 -1.726 RESID 42 (D): CB 40.410 40.410 41.017 -0.607 RESID 42 (D): H 8.440 8.440 7.840 0.600 RESID 43 (M): N 118.550 118.550 117.905 0.645 RESID 43 (M): HA 4.380 4.380 4.381 -0.001 RESID 43 (M): C 175.810 175.810 176.637 -0.827 RESID 43 (M): CA 56.801 56.801 56.677 0.124 RESID 43 (M): CB 33.140 33.140 33.325 -0.185 RESID 43 (M): H 8.180 8.180 7.883 0.297 RESID 44 (M): N 119.050 119.050 117.035 2.015 RESID 44 (M): HA 4.870 4.870 4.911 -0.041 RESID 44 (M): CA 53.170 53.170 51.647 1.523 RESID 44 (M): CB 33.870 33.870 34.010 -0.140 RESID 44 (M): H 7.920 7.920 7.862 0.058 RESID 45 (P): HA 4.530 4.530 4.355 0.175 RESID 45 (P): C 177.450 177.450 177.505 -0.055 RESID 45 (P): CA 62.751 62.751 63.424 -0.673 RESID 45 (P): CB 32.340 32.340 31.989 0.351 RESID 46 (A): N 126.480 126.480 127.740 -1.260 RESID 46 (A): HA 4.090 4.090 4.005 0.085 RESID 46 (A): CA 55.531 55.531 54.767 0.764 RESID 46 (A): CB 18.870 18.870 18.663 0.207 RESID 46 (A): H 8.660 8.660 8.726 -0.066 RESID 47 (D): N 115.320 115.320 117.783 -2.463 RESID 47 (D): HA 4.400 4.400 4.449 -0.049 RESID 47 (D): C 179.710 179.710 178.309 1.401 RESID 47 (D): CA 56.701 56.701 57.280 -0.579 RESID 47 (D): CB 39.690 39.690 40.812 -1.122 RESID 47 (D): H 8.840 8.840 8.614 0.226 RESID 48 (E): N 120.590 120.590 118.350 2.240 RESID 48 (E): HA 4.270 4.270 4.028 0.242 RESID 48 (E): C 178.700 178.700 179.269 -0.569 RESID 48 (E): CA 58.521 58.521 59.020 -0.499 RESID 48 (E): CB 29.900 29.900 29.294 0.606 RESID 48 (E): H 7.580 7.580 7.764 -0.184 RESID 49 (I): N 119.990 119.990 119.385 0.605 RESID 49 (I): HA 3.780 3.780 4.002 -0.222 RESID 49 (I): C 177.640 177.640 178.200 -0.560 RESID 49 (I): CA 65.131 65.131 64.539 0.592 RESID 49 (I): CB 37.700 37.700 38.118 -0.418 RESID 49 (I): H 7.690 7.690 7.353 0.337 RESID 50 (E): N 117.290 117.290 119.890 -2.600 RESID 50 (E): HA 3.970 3.970 3.972 -0.002 RESID 50 (E): C 179.400 179.400 178.689 0.711 RESID 50 (E): CA 59.181 59.181 59.570 -0.389 RESID 50 (E): CB 28.650 28.650 29.124 -0.474 RESID 50 (E): H 8.040 8.040 8.217 -0.177 RESID 51 (E): N 119.160 119.160 119.435 -0.275 RESID 51 (E): HA 4.220 4.220 3.507 0.713 RESID 51 (E): C 179.810 179.810 178.758 1.052 RESID 51 (E): CA 59.451 59.451 59.250 0.201 RESID 51 (E): CB 29.310 29.310 29.634 -0.324 RESID 51 (E): H 7.750 7.750 7.705 0.045 RESID 52 (M): N 118.780 118.780 116.961 1.819 RESID 52 (M): HA 4.200 4.200 4.360 -0.160 RESID 52 (M): CA 59.191 59.191 58.453 0.738 RESID 52 (M): CB 33.580 33.580 32.957 0.623 RESID 52 (M): H 7.998 7.998 7.400 0.598 RESID 53 (I): N 120.910 120.910 120.357 0.553 RESID 53 (I): HA 3.530 3.530 3.428 0.102 RESID 53 (I): C 177.086 177.086 177.879 -0.793 RESID 53 (I): CA 66.669 66.669 64.793 1.876 RESID 53 (I): CB 37.680 37.680 37.487 0.193 RESID 53 (I): H 8.420 8.420 7.879 0.541 RESID 54 (Y): N 119.030 119.030 118.446 0.584 RESID 54 (Y): HA 4.300 4.300 4.256 0.044 RESID 54 (Y): C 177.910 177.910 177.859 0.051 RESID 54 (Y): CA 60.771 60.771 57.924 2.847 RESID 54 (Y): CB 37.550 37.550 37.152 0.398 RESID 54 (Y): H 7.850 7.850 7.767 0.083 RESID 55 (E): N 115.700 115.700 116.990 -1.290 RESID 55 (E): HA 3.900 3.900 4.236 -0.336 RESID 55 (E): C 178.280 178.280 177.889 0.391 RESID 55 (E): CA 58.391 58.391 57.541 0.850 RESID 55 (E): CB 29.510 29.510 29.133 0.377 RESID 55 (E): H 7.850 7.850 7.855 -0.005 RESID 56 (A): N 119.710 119.710 122.420 -2.710 RESID 56 (A): HA 4.390 4.390 4.130 0.260 RESID 56 (A): C 177.670 177.670 177.002 0.668 RESID 56 (A): CA 53.170 53.170 53.943 -0.773 RESID 56 (A): CB 19.990 19.990 19.157 0.833 RESID 56 (A): H 8.009 8.009 7.602 0.407 RESID 57 (D): N 117.020 117.020 117.067 -0.047 RESID 57 (D): HA 5.340 5.340 5.076 0.264 RESID 57 (D): CA 52.310 52.310 50.729 1.581 RESID 57 (D): CB 40.870 40.870 41.952 -1.082 RESID 57 (D): H 8.020 8.020 7.838 0.182 RESID 58 (P): HA 4.310 4.310 4.500 -0.190 RESID 58 (P): C 178.470 178.470 177.407 1.063 RESID 58 (P): CA 65.331 65.331 63.703 1.628 RESID 58 (P): CB 31.630 31.630 32.441 -0.811 RESID 59 (Q): N 115.810 115.810 116.977 -1.167 RESID 59 (Q): HA 4.510 4.510 4.133 0.377 RESID 59 (Q): C 176.290 176.290 176.318 -0.028 RESID 59 (Q): CA 54.881 54.881 56.555 -1.674 RESID 59 (Q): CB 27.580 27.580 28.463 -0.883 RESID 59 (Q): H 8.750 8.750 8.173 0.577 RESID 60 (N): N 118.250 118.250 114.670 3.580 RESID 60 (N): HA 4.400 4.400 4.405 -0.005 RESID 60 (N): C 175.330 175.330 174.911 0.419 RESID 60 (N): CA 54.411 54.411 53.943 0.468 RESID 60 (N): CB 36.770 36.770 37.451 -0.681 RESID 60 (N): H 8.350 8.350 8.177 0.173 RESID 61 (S): N 118.650 118.650 114.477 4.173 RESID 61 (S): HA 4.300 4.300 4.540 -0.240 RESID 61 (S): C 176.810 176.810 174.609 2.201 RESID 61 (S): CA 60.881 60.881 58.527 2.354 RESID 61 (S): CB 65.031 65.031 64.076 0.955 RESID 61 (S): H 9.990 9.990 8.021 1.969 RESID 62 (G): N 112.630 112.630 110.528 2.102 RESID 62 (G): C 173.960 173.960 172.883 1.077 RESID 62 (G): CA 45.330 45.330 45.375 -0.045 RESID 62 (G): H 10.440 10.440 7.900 2.540 RESID 63 (Y): N 121.250 121.250 120.006 1.244 RESID 63 (Y): HA 5.250 5.250 4.983 0.267 RESID 63 (Y): C 173.900 173.900 174.051 -0.151 RESID 63 (Y): CA 57.271 57.271 56.906 0.365 RESID 63 (Y): CB 42.760 42.760 40.385 2.375 RESID 63 (Y): H 8.180 8.180 7.996 0.184 RESID 64 (V): N 115.490 115.490 121.538 -6.048 RESID 64 (V): HA 4.480 4.480 4.441 0.039 RESID 64 (V): C 174.240 174.240 174.625 -0.385 RESID 64 (V): CA 60.181 60.181 59.211 0.970 RESID 64 (V): CB 36.590 36.590 34.800 1.790 RESID 64 (V): H 8.930 8.930 8.169 0.760 RESID 65 (Q): N 128.370 128.370 128.964 -0.594 RESID 65 (Q): HA 4.430 4.430 4.206 0.224 RESID 65 (Q): C 177.110 177.110 176.502 0.608 RESID 65 (Q): CA 55.171 55.171 54.758 0.413 RESID 65 (Q): CB 27.790 27.790 27.209 0.581 RESID 65 (Q): H 8.870 8.870 8.645 0.225 RESID 66 (Y): N 124.870 124.870 122.003 2.867 RESID 66 (Y): HA 4.010 4.010 4.007 0.003 RESID 66 (Y): C 176.650 176.650 176.847 -0.197 RESID 66 (Y): CA 60.281 60.281 60.241 0.040 RESID 66 (Y): CB 37.510 37.510 37.038 0.472 RESID 66 (Y): H 7.490 7.490 7.984 -0.494 RESID 67 (E): N 125.080 125.080 120.427 4.653 RESID 67 (E): HA 3.950 3.950 3.806 0.144 RESID 67 (E): C 179.630 179.630 178.124 1.506 RESID 67 (E): CA 60.741 60.741 59.344 1.397 RESID 67 (E): CB 28.910 28.910 28.664 0.246 RESID 67 (E): H 9.010 9.010 7.886 1.124 RESID 68 (T): N 114.620 114.620 113.338 1.282 RESID 68 (T): HA 4.000 4.000 4.153 -0.153 RESID 68 (T): C 176.510 176.510 176.639 -0.129 RESID 68 (T): CA 64.921 64.921 64.573 0.348 RESID 68 (T): CB 68.451 68.451 68.951 -0.500 RESID 68 (T): H 7.550 7.550 7.447 0.103 RESID 69 (F): N 122.710 122.710 122.809 -0.099 RESID 69 (F): HA 4.130 4.130 4.243 -0.113 RESID 69 (F): C 177.160 177.160 176.571 0.589 RESID 69 (F): CA 61.791 61.791 61.502 0.289 RESID 69 (F): CB 40.070 40.070 38.997 1.073 RESID 69 (F): H 7.740 7.740 8.067 -0.327 RESID 70 (V): N 116.340 116.340 118.150 -1.810 RESID 70 (V): HA 3.690 3.690 3.553 0.137 RESID 70 (V): C 178.010 178.010 178.233 -0.223 RESID 70 (V): CA 66.391 66.391 66.352 0.039 RESID 70 (V): CB 31.620 31.620 31.057 0.563 RESID 70 (V): H 8.600 8.600 7.929 0.671 RESID 71 (G): N 105.990 105.990 107.980 -1.990 RESID 71 (G): C 174.980 174.980 176.090 -1.110 RESID 71 (G): CA 46.750 46.750 47.386 -0.636 RESID 71 (G): H 7.690 7.690 7.797 -0.107 RESID 72 (M): N 117.740 117.740 120.492 -2.752 RESID 72 (M): HA 4.260 4.260 4.383 -0.123 RESID 72 (M): C 176.400 176.400 178.760 -2.360 RESID 72 (M): CA 56.611 56.611 55.985 0.626 RESID 72 (M): CB 33.000 33.000 31.503 1.497 RESID 72 (M): H 7.450 7.450 7.585 -0.135 RESID 73 (L): N 118.370 118.370 121.687 -3.317 RESID 73 (L): HA 4.020 4.020 3.943 0.077 RESID 73 (L): C 176.700 176.700 176.579 0.121 RESID 73 (L): CA 55.521 55.521 57.077 -1.556 RESID 73 (L): CB 43.100 43.100 41.838 1.262 RESID 73 (L): H 7.380 7.380 7.921 -0.541 RESID 74 (F): N 117.280 117.280 114.996 2.284 RESID 74 (F): HA 4.490 4.490 4.183 0.307 RESID 74 (F): C 175.380 175.380 176.272 -0.892 RESID 74 (F): CA 57.381 57.381 56.677 0.704 RESID 74 (F): CB 38.410 38.410 38.898 -0.488 RESID 74 (F): H 7.830 7.830 7.599 0.231 RESID 75 (L): N 120.310 120.310 121.315 -1.005 RESID 75 (L): HA 4.150 4.150 4.060 0.090 RESID 75 (L): C 176.640 176.640 177.550 -0.910 RESID 75 (L): CA 55.451 55.451 57.181 -1.730 RESID 75 (L): CB 41.790 41.790 41.738 0.052 RESID 75 (L): H 7.270 7.270 7.065 0.205 RESID 76 (W): N 119.350 119.350 116.734 2.616 RESID 76 (W): HA 4.810 4.810 4.911 -0.101 RESID 76 (W): C 175.050 175.050 175.821 -0.771 RESID 76 (W): CA 57.081 57.081 55.783 1.298 RESID 76 (W): CB 29.700 29.700 28.265 1.435 RESID 76 (W): H 7.870 7.870 7.179 0.691 N HA C CA CB H RESID 4 (M): -1.077 -0.149 ----- -0.247 -0.902 -0.128 RESID 5 (N): 1.128 ----- ----- 0.298 -0.085 -0.180 RESID 6 (H): ----- 0.171 0.461 0.162 1.755 ----- RESID 7 (I): -4.948 -0.150 1.709 0.902 -0.105 0.364 RESID 8 (N): -5.147 -0.041 1.697 0.506 -0.435 -0.014 RESID 9 (T): -5.725 -0.256 0.307 1.573 0.325 -0.189 RESID 10 (K): 0.068 -0.373 0.134 1.527 0.499 -0.461 RESID 11 (A): -3.856 0.024 0.769 -0.009 -0.020 0.520 RESID 12 (Q): -0.950 -0.124 0.190 0.152 0.821 0.114 RESID 13 (V): 2.378 -0.284 -0.892 1.882 -0.242 0.794 RESID 14 (I): -1.658 0.123 0.111 -0.058 -0.720 0.659 RESID 15 (E): -0.887 -0.082 -0.252 0.168 0.016 -0.349 RESID 16 (A): -0.109 -0.021 2.729 0.514 -0.451 -0.105 RESID 17 (F): -0.424 -0.230 -0.008 -1.337 -0.883 0.063 RESID 18 (K): 0.805 -0.247 1.296 0.791 0.158 0.453 RESID 19 (V): -1.759 -0.146 -0.083 0.578 -0.019 -0.259 RESID 20 (F): -0.176 0.007 0.177 -0.337 0.098 -0.208 RESID 21 (D): 0.614 0.758 -0.154 -1.826 -1.233 0.156 RESID 22 (R): -1.854 -0.017 0.732 0.479 0.015 -0.166 RESID 23 (D): 0.516 0.148 0.388 0.184 0.199 0.425 RESID 24 (G): 2.279 ----- 0.674 1.669 ----- -0.037 RESID 25 (N): 0.915 0.499 0.624 -1.439 -0.097 0.690 RESID 26 (G): 3.791 ----- 0.402 0.482 ----- 1.857 RESID 27 (Y): -0.213 0.210 2.119 1.266 0.753 0.728 RESID 28 (V): -3.898 0.195 -0.226 -0.272 0.759 0.217 RESID 29 (T): 0.252 -0.091 0.543 -0.306 0.215 -0.798 RESID 30 (V): -1.506 -0.425 0.926 1.818 -0.491 0.028 RESID 31 (D): -2.891 0.007 0.782 0.195 0.699 -0.512 RESID 32 (Y): 0.456 0.035 0.052 0.375 -0.978 0.289 RESID 33 (L): -0.569 -0.357 -0.478 0.246 -0.070 0.491 RESID 34 (R): -0.956 -0.386 -0.503 1.562 0.419 0.237 RESID 35 (K): -1.183 -0.048 ----- 0.530 0.428 0.021 RESID 36 (V): 0.281 -0.352 1.074 1.579 0.306 0.872 RESID 37 (L): -0.341 -0.220 2.282 2.098 -0.296 0.566 RESID 38 (N): -1.409 0.047 -0.194 -0.234 0.171 0.572 RESID 39 (E): -1.561 0.043 -0.708 -0.678 0.191 0.059 RESID 40 (L): -0.946 -0.219 0.057 1.584 0.621 0.155 RESID 41 (G): -1.273 ----- ----- 0.183 ----- 0.170 RESID 42 (D): 0.514 0.128 -1.408 -1.726 -0.607 0.600 RESID 43 (M): 0.645 -0.001 -0.827 0.124 -0.185 0.297 RESID 44 (M): 2.015 -0.041 ----- 1.523 -0.140 0.058 RESID 45 (P): ----- 0.175 -0.055 -0.673 0.351 ----- RESID 46 (A): -1.260 0.085 ----- 0.764 0.207 -0.066 RESID 47 (D): -2.463 -0.049 1.401 -0.579 -1.122 0.226 RESID 48 (E): 2.240 0.242 -0.569 -0.499 0.606 -0.184 RESID 49 (I): 0.605 -0.222 -0.560 0.592 -0.418 0.337 RESID 50 (E): -2.600 -0.002 0.711 -0.389 -0.474 -0.177 RESID 51 (E): -0.275 0.713 1.052 0.201 -0.324 0.045 RESID 52 (M): 1.819 -0.160 ----- 0.738 0.623 0.598 RESID 53 (I): 0.553 0.102 -0.793 1.876 0.193 0.541 RESID 54 (Y): 0.584 0.044 0.051 2.847 0.398 0.083 RESID 55 (E): -1.290 -0.336 0.391 0.850 0.377 -0.005 RESID 56 (A): -2.710 0.260 0.668 -0.773 0.833 0.407 RESID 57 (D): -0.047 0.264 ----- 1.581 -1.082 0.182 RESID 58 (P): ----- -0.190 1.063 1.628 -0.811 ----- RESID 59 (Q): -1.167 0.377 -0.028 -1.674 -0.883 0.577 RESID 60 (N): 3.580 -0.005 0.419 0.468 -0.681 0.173 RESID 61 (S): 4.173 -0.240 2.201 2.354 0.955 1.969 RESID 62 (G): 2.102 ----- 1.077 -0.045 ----- 2.540 RESID 63 (Y): 1.244 0.267 -0.151 0.365 2.375 0.184 RESID 64 (V): -6.048 0.039 -0.385 0.970 1.790 0.760 RESID 65 (Q): -0.594 0.224 0.608 0.413 0.581 0.225 RESID 66 (Y): 2.867 0.003 -0.197 0.040 0.472 -0.494 RESID 67 (E): 4.653 0.144 1.506 1.397 0.246 1.124 RESID 68 (T): 1.282 -0.153 -0.129 0.348 -0.500 0.103 RESID 69 (F): -0.099 -0.113 0.589 0.289 1.073 -0.327 RESID 70 (V): -1.810 0.137 -0.223 0.039 0.563 0.671 RESID 71 (G): -1.990 ----- -1.110 -0.636 ----- -0.107 RESID 72 (M): -2.752 -0.123 -2.360 0.626 1.497 -0.135 RESID 73 (L): -3.317 0.077 0.121 -1.556 1.262 -0.541 RESID 74 (F): 2.284 0.307 -0.892 0.704 -0.488 0.231 RESID 75 (L): -1.005 0.090 -0.910 -1.730 0.052 0.205 RESID 76 (W): 2.616 -0.101 -0.771 1.298 1.435 0.691 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 70 Average Difference: 0.393 +/- 2.243 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 77 Average Difference: -0.021 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 65 Average Difference: -0.265 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 74 Average Difference: -0.376 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 69 Average Difference: -0.151 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 70 Average Difference: -0.256 +/- 0.552 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.781 -0.711 RESID 3 (H): CB 31.760 31.760 30.368 1.392 RESID 4 (M): N 120.140 120.140 125.524 -5.384 RESID 4 (M): HA 4.390 4.390 4.536 -0.146 RESID 4 (M): CA 55.160 55.160 55.097 0.063 RESID 4 (M): CB 32.400 32.400 31.693 0.707 RESID 4 (M): H 8.380 8.380 8.945 -0.565 RESID 5 (N): N 119.370 119.370 118.224 1.146 RESID 5 (N): CA 53.670 53.670 52.704 0.966 RESID 5 (N): CB 38.690 38.690 40.934 -2.244 RESID 5 (N): H 8.360 8.360 7.613 0.747 RESID 6 (H): HA 4.700 4.700 4.545 0.155 RESID 6 (H): C 174.900 174.900 174.402 0.498 RESID 6 (H): CA 56.100 56.100 56.706 -0.606 RESID 6 (H): CB 29.920 29.920 29.644 0.276 RESID 7 (I): N 121.430 121.430 127.262 -5.832 RESID 7 (I): HA 4.080 4.080 4.192 -0.112 RESID 7 (I): C 175.940 175.940 175.173 0.767 RESID 7 (I): CA 61.711 61.711 59.694 2.017 RESID 7 (I): CB 38.560 38.560 38.782 -0.222 RESID 7 (I): H 8.090 8.090 7.962 0.128 RESID 8 (N): N 121.280 121.280 126.641 -5.361 RESID 8 (N): HA 4.880 4.880 4.729 0.151 RESID 8 (N): C 175.360 175.360 174.874 0.486 RESID 8 (N): CA 53.630 53.630 53.114 0.516 RESID 8 (N): CB 39.590 39.590 38.475 1.115 RESID 8 (N): H 8.520 8.520 8.597 -0.077 RESID 9 (T): N 112.710 112.710 118.117 -5.407 RESID 9 (T): HA 4.370 4.370 4.273 0.097 RESID 9 (T): C 174.690 174.690 175.257 -0.567 RESID 9 (T): CA 62.100 62.100 62.810 -0.710 RESID 9 (T): CB 71.021 71.021 69.340 1.681 RESID 9 (T): H 8.020 8.020 7.760 0.260 RESID 10 (K): N 122.130 122.130 128.398 -6.268 RESID 10 (K): HA 3.260 3.260 3.299 -0.039 RESID 10 (K): C 177.710 177.710 178.061 -0.351 RESID 10 (K): CA 60.200 60.200 59.287 0.913 RESID 10 (K): CB 32.070 32.070 31.292 0.778 RESID 10 (K): H 8.390 8.390 8.719 -0.329 RESID 11 (A): N 118.760 118.760 120.175 -1.415 RESID 11 (A): HA 4.040 4.040 3.960 0.080 RESID 11 (A): C 180.540 180.540 179.578 0.962 RESID 11 (A): CA 54.991 54.991 54.994 -0.003 RESID 11 (A): CB 18.050 18.050 18.232 -0.182 RESID 11 (A): H 8.120 8.120 8.348 -0.228 RESID 12 (Q): N 116.840 116.840 116.572 0.268 RESID 12 (Q): HA 4.040 4.040 4.339 -0.299 RESID 12 (Q): C 178.940 178.940 178.666 0.274 RESID 12 (Q): CA 58.561 58.561 57.938 0.623 RESID 12 (Q): CB 29.120 29.120 28.684 0.436 RESID 12 (Q): H 7.700 7.700 7.629 0.071 RESID 13 (V): N 121.610 121.610 120.206 1.404 RESID 13 (V): HA 3.460 3.460 3.746 -0.286 RESID 13 (V): C 176.920 176.920 177.747 -0.827 RESID 13 (V): CA 66.491 66.491 64.877 1.614 RESID 13 (V): CB 31.310 31.310 31.585 -0.275 RESID 13 (V): H 7.990 7.990 7.342 0.648 RESID 14 (I): N 118.850 118.850 119.846 -0.996 RESID 14 (I): HA 3.800 3.800 3.885 -0.085 RESID 14 (I): C 178.130 178.130 177.896 0.234 RESID 14 (I): CA 65.410 65.410 65.354 0.056 RESID 14 (I): CB 37.170 37.170 37.790 -0.620 RESID 14 (I): H 8.220 8.220 7.982 0.238 RESID 15 (E): N 118.090 118.090 118.905 -0.815 RESID 15 (E): HA 3.960 3.960 4.024 -0.064 RESID 15 (E): C 178.310 178.310 178.419 -0.109 RESID 15 (E): CA 59.340 59.340 59.077 0.263 RESID 15 (E): CB 29.260 29.260 29.281 -0.021 RESID 15 (E): H 7.940 7.940 7.894 0.046 RESID 16 (A): N 120.860 120.860 122.498 -1.638 RESID 16 (A): HA 4.130 4.130 4.156 -0.026 RESID 16 (A): C 180.840 180.840 179.689 1.151 RESID 16 (A): CA 54.801 54.801 54.771 0.030 RESID 16 (A): CB 17.790 17.790 18.100 -0.310 RESID 16 (A): H 7.560 7.560 7.330 0.230 RESID 17 (F): N 116.830 116.830 116.488 0.342 RESID 17 (F): HA 4.390 4.390 4.226 0.164 RESID 17 (F): C 177.550 177.550 177.612 -0.062 RESID 17 (F): CA 59.931 59.931 61.915 -1.984 RESID 17 (F): CB 37.890 37.890 38.179 -0.289 RESID 17 (F): H 7.730 7.730 7.659 0.071 RESID 18 (K): N 119.360 119.360 116.918 2.442 RESID 18 (K): HA 3.970 3.970 4.293 -0.323 RESID 18 (K): C 178.860 178.860 177.156 1.704 RESID 18 (K): CA 59.631 59.631 58.137 1.494 RESID 18 (K): CB 32.460 32.460 32.404 0.056 RESID 18 (K): H 8.290 8.290 7.589 0.701 RESID 19 (V): N 116.479 116.479 118.347 -1.868 RESID 19 (V): HA 3.650 3.650 3.913 -0.263 RESID 19 (V): C 177.020 177.020 176.603 0.417 RESID 19 (V): CA 65.051 65.051 63.809 1.242 RESID 19 (V): CB 31.990 31.990 32.228 -0.238 RESID 19 (V): H 7.400 7.400 7.638 -0.238 RESID 20 (F): N 118.120 118.120 119.700 -1.580 RESID 20 (F): HA 4.330 4.330 4.064 0.266 RESID 20 (F): C 175.750 175.750 175.803 -0.053 RESID 20 (F): CA 58.791 58.791 59.657 -0.866 RESID 20 (F): CB 39.980 39.980 39.188 0.792 RESID 20 (F): H 7.260 7.260 7.313 -0.053 RESID 21 (D): N 120.640 120.640 120.137 0.503 RESID 21 (D): HA 5.130 5.130 4.380 0.750 RESID 21 (D): C 176.520 176.520 176.254 0.266 RESID 21 (D): CA 52.540 52.540 54.584 -2.045 RESID 21 (D): CB 39.980 39.980 41.559 -1.579 RESID 21 (D): H 7.910 7.910 8.027 -0.117 RESID 22 (R): N 124.740 124.740 126.075 -1.335 RESID 22 (R): HA 4.130 4.130 4.193 -0.063 RESID 22 (R): C 177.980 177.980 177.028 0.952 RESID 22 (R): CA 58.431 58.431 57.695 0.736 RESID 22 (R): CB 30.390 30.390 30.709 -0.319 RESID 22 (R): H 8.120 8.120 8.366 -0.246 RESID 23 (D): N 116.400 116.400 117.067 -0.667 RESID 23 (D): HA 4.750 4.750 4.593 0.157 RESID 23 (D): C 176.750 176.750 176.779 -0.029 RESID 23 (D): CA 54.721 54.721 54.054 0.666 RESID 23 (D): CB 41.220 41.220 41.880 -0.660 RESID 23 (D): H 8.670 8.670 8.056 0.614 RESID 24 (G): N 110.310 110.310 109.734 0.576 RESID 24 (G): C 175.410 175.410 174.874 0.536 RESID 24 (G): CA 47.064 47.064 45.005 2.059 RESID 24 (G): H 8.000 8.000 7.933 0.067 RESID 25 (N): N 118.870 118.870 119.489 -0.619 RESID 25 (N): HA 4.860 4.860 4.355 0.505 RESID 25 (N): C 176.610 176.610 176.404 0.206 RESID 25 (N): CA 53.150 53.150 54.778 -1.628 RESID 25 (N): CB 39.430 39.430 38.917 0.513 RESID 25 (N): H 9.250 9.250 8.871 0.379 RESID 26 (G): N 110.130 110.130 106.077 4.053 RESID 26 (G): C 173.300 173.300 172.482 0.818 RESID 26 (G): CA 45.590 45.590 45.220 0.370 RESID 26 (G): H 10.110 10.110 8.238 1.872 RESID 27 (Y): N 118.030 118.030 115.880 2.150 RESID 27 (Y): HA 5.650 5.650 4.852 0.798 RESID 27 (Y): C 176.130 176.130 173.170 2.960 RESID 27 (Y): CA 57.291 57.291 56.254 1.037 RESID 27 (Y): CB 41.490 41.490 40.803 0.687 RESID 27 (Y): H 8.010 8.010 7.001 1.009 RESID 28 (V): N 111.260 111.260 114.580 -3.320 RESID 28 (V): HA 5.140 5.140 5.068 0.072 RESID 28 (V): C 175.330 175.330 175.605 -0.275 RESID 28 (V): CA 59.091 59.091 59.538 -0.446 RESID 28 (V): CB 36.340 36.340 35.371 0.969 RESID 28 (V): H 8.810 8.810 8.783 0.027 RESID 29 (T): N 111.560 111.560 111.867 -0.307 RESID 29 (T): HA 4.680 4.680 5.105 -0.425 RESID 29 (T): C 176.260 176.260 176.159 0.101 RESID 29 (T): CA 60.761 60.761 60.900 -0.139 RESID 29 (T): CB 69.981 69.981 70.147 -0.166 RESID 29 (T): H 7.450 7.450 8.573 -1.123 RESID 30 (V): N 119.990 119.990 122.647 -2.657 RESID 30 (V): HA 3.560 3.560 3.816 -0.256 RESID 30 (V): C 177.080 177.080 176.538 0.542 RESID 30 (V): CA 65.941 65.941 64.777 1.164 RESID 30 (V): CB 31.400 31.400 31.789 -0.389 RESID 30 (V): H 7.990 7.990 8.169 -0.179 RESID 31 (D): N 117.730 117.730 120.371 -2.641 RESID 31 (D): HA 4.320 4.320 4.289 0.031 RESID 31 (D): C 178.650 178.650 177.756 0.894 RESID 31 (D): CA 57.411 57.411 57.546 -0.135 RESID 31 (D): CB 40.710 40.710 40.749 -0.039 RESID 31 (D): H 8.060 8.060 8.347 -0.287 RESID 32 (Y): N 121.060 121.060 119.937 1.123 RESID 32 (Y): HA 4.200 4.200 4.016 0.184 RESID 32 (Y): C 177.040 177.040 177.122 -0.082 RESID 32 (Y): CA 61.171 61.171 60.771 0.400 RESID 32 (Y): CB 37.840 37.840 38.087 -0.247 RESID 32 (Y): H 7.760 7.760 7.373 0.387 RESID 33 (L): N 120.480 120.480 119.805 0.675 RESID 33 (L): HA 3.950 3.950 4.043 -0.093 RESID 33 (L): C 178.060 178.060 178.852 -0.792 RESID 33 (L): CA 58.780 58.780 58.387 0.393 RESID 33 (L): CB 42.140 42.140 42.085 0.055 RESID 33 (L): H 8.170 8.170 7.644 0.526 RESID 34 (R): N 115.900 115.900 118.188 -2.288 RESID 34 (R): HA 3.690 3.690 4.068 -0.378 RESID 34 (R): C 178.210 178.210 178.601 -0.391 RESID 34 (R): CA 60.381 60.381 59.423 0.958 RESID 34 (R): CB 30.330 30.330 30.073 0.257 RESID 34 (R): H 8.260 8.260 8.016 0.244 RESID 35 (K): N 119.800 119.800 119.753 0.047 RESID 35 (K): HA 3.960 3.960 3.888 0.072 RESID 35 (K): CA 59.851 59.851 59.660 0.192 RESID 35 (K): CB 32.610 32.610 32.160 0.450 RESID 35 (K): H 7.460 7.460 7.223 0.237 RESID 36 (V): N 119.380 119.380 118.510 0.870 RESID 36 (V): HA 3.500 3.500 3.861 -0.361 RESID 36 (V): C 178.790 178.790 177.933 0.857 RESID 36 (V): CA 66.191 66.191 64.421 1.770 RESID 36 (V): CB 31.820 31.820 31.820 0.000 RESID 36 (V): H 8.020 8.020 7.217 0.803 RESID 37 (L): N 116.970 116.970 119.168 -2.198 RESID 37 (L): HA 4.060 4.060 4.181 -0.121 RESID 37 (L): C 179.560 179.560 178.591 0.969 RESID 37 (L): CA 57.991 57.991 56.653 1.338 RESID 37 (L): CB 41.010 41.010 41.074 -0.064 RESID 37 (L): H 8.250 8.250 7.520 0.730 RESID 38 (N): N 116.710 116.710 118.218 -1.508 RESID 38 (N): HA 4.580 4.580 4.547 0.033 RESID 38 (N): C 177.520 177.520 176.813 0.707 RESID 38 (N): CA 55.950 55.950 55.822 0.128 RESID 38 (N): CB 39.090 39.090 38.837 0.253 RESID 38 (N): H 8.120 8.120 7.942 0.178 RESID 39 (E): N 118.700 118.700 117.993 0.707 RESID 39 (E): HA 4.250 4.250 4.344 -0.094 RESID 39 (E): C 177.680 177.680 176.781 0.899 RESID 39 (E): CA 57.801 57.801 57.218 0.583 RESID 39 (E): CB 29.570 29.570 29.893 -0.323 RESID 39 (E): H 7.800 7.800 7.627 0.173 RESID 40 (L): N 118.760 118.760 119.780 -1.020 RESID 40 (L): HA 4.370 4.370 4.526 -0.156 RESID 40 (L): C 177.940 177.940 176.798 1.142 RESID 40 (L): CA 55.751 55.751 54.544 1.207 RESID 40 (L): CB 42.130 42.130 41.161 0.969 RESID 40 (L): H 7.710 7.710 7.215 0.495 RESID 41 (G): N 106.700 106.700 108.335 -1.635 RESID 41 (G): CA 46.100 46.100 44.814 1.286 RESID 41 (G): H 7.780 7.780 7.409 0.371 RESID 42 (D): N 120.920 120.920 123.242 -2.322 RESID 42 (D): HA 4.560 4.560 4.508 0.052 RESID 42 (D): C 176.280 176.280 177.126 -0.846 RESID 42 (D): CA 54.891 54.891 55.778 -0.887 RESID 42 (D): CB 40.410 40.410 40.875 -0.465 RESID 42 (D): H 8.440 8.440 8.549 -0.109 RESID 43 (M): N 118.550 118.550 116.507 2.043 RESID 43 (M): HA 4.380 4.380 4.392 -0.012 RESID 43 (M): C 175.810 175.810 175.986 -0.176 RESID 43 (M): CA 56.801 56.801 56.336 0.465 RESID 43 (M): CB 33.140 33.140 32.260 0.880 RESID 43 (M): H 8.180 8.180 7.899 0.281 RESID 44 (M): N 119.050 119.050 120.993 -1.943 RESID 44 (M): HA 4.870 4.870 4.734 0.136 RESID 44 (M): CA 53.170 53.170 52.823 0.347 RESID 44 (M): CB 33.870 33.870 32.596 1.274 RESID 44 (M): H 7.920 7.920 7.489 0.431 RESID 45 (P): HA 4.530 4.530 4.443 0.087 RESID 45 (P): C 177.450 177.450 176.676 0.774 RESID 45 (P): CA 62.751 62.751 62.884 -0.133 RESID 45 (P): CB 32.340 32.340 31.451 0.889 RESID 46 (A): N 126.480 126.480 129.752 -3.272 RESID 46 (A): HA 4.090 4.090 4.002 0.088 RESID 46 (A): CA 55.531 55.531 54.372 1.159 RESID 46 (A): CB 18.870 18.870 18.487 0.383 RESID 46 (A): H 8.660 8.660 8.584 0.076 RESID 47 (D): N 115.320 115.320 118.757 -3.437 RESID 47 (D): HA 4.400 4.400 4.327 0.073 RESID 47 (D): C 179.710 179.710 178.414 1.296 RESID 47 (D): CA 56.701 56.701 58.232 -1.531 RESID 47 (D): CB 39.690 39.690 40.371 -0.681 RESID 47 (D): H 8.840 8.840 8.817 0.023 RESID 48 (E): N 120.590 120.590 120.018 0.572 RESID 48 (E): HA 4.270 4.270 4.162 0.108 RESID 48 (E): C 178.700 178.700 178.585 0.115 RESID 48 (E): CA 58.521 58.521 58.925 -0.404 RESID 48 (E): CB 29.900 29.900 29.627 0.274 RESID 48 (E): H 7.580 7.580 7.448 0.132 RESID 49 (I): N 119.990 119.990 119.872 0.118 RESID 49 (I): HA 3.780 3.780 3.878 -0.098 RESID 49 (I): C 177.640 177.640 178.496 -0.856 RESID 49 (I): CA 65.131 65.131 65.086 0.045 RESID 49 (I): CB 37.700 37.700 37.920 -0.221 RESID 49 (I): H 7.690 7.690 7.788 -0.098 RESID 50 (E): N 117.290 117.290 119.884 -2.594 RESID 50 (E): HA 3.970 3.970 3.997 -0.027 RESID 50 (E): C 179.400 179.400 179.096 0.304 RESID 50 (E): CA 59.181 59.181 59.940 -0.759 RESID 50 (E): CB 28.650 28.650 29.189 -0.539 RESID 50 (E): H 8.040 8.040 8.506 -0.466 RESID 51 (E): N 119.160 119.160 118.729 0.431 RESID 51 (E): HA 4.220 4.220 3.795 0.425 RESID 51 (E): C 179.810 179.810 179.170 0.640 RESID 51 (E): CA 59.451 59.451 59.083 0.368 RESID 51 (E): CB 29.310 29.310 29.488 -0.178 RESID 51 (E): H 7.750 7.750 7.840 -0.090 RESID 52 (M): N 118.780 118.780 118.010 0.770 RESID 52 (M): HA 4.200 4.200 4.417 -0.217 RESID 52 (M): CA 59.191 59.191 57.487 1.704 RESID 52 (M): CB 33.580 33.580 32.138 1.442 RESID 52 (M): H 7.998 7.998 8.138 -0.140 RESID 53 (I): N 120.910 120.910 120.479 0.431 RESID 53 (I): HA 3.530 3.530 3.474 0.056 RESID 53 (I): C 177.086 177.086 178.192 -1.106 RESID 53 (I): CA 66.669 66.669 65.301 1.368 RESID 53 (I): CB 37.680 37.680 37.690 -0.010 RESID 53 (I): H 8.420 8.420 8.144 0.276 RESID 54 (Y): N 119.030 119.030 118.372 0.658 RESID 54 (Y): HA 4.300 4.300 4.505 -0.205 RESID 54 (Y): C 177.910 177.910 178.396 -0.486 RESID 54 (Y): CA 60.771 60.771 58.051 2.720 RESID 54 (Y): CB 37.550 37.550 37.173 0.377 RESID 54 (Y): H 7.850 7.850 8.156 -0.306 RESID 55 (E): N 115.700 115.700 118.847 -3.147 RESID 55 (E): HA 3.900 3.900 4.202 -0.302 RESID 55 (E): C 178.280 178.280 177.989 0.291 RESID 55 (E): CA 58.391 58.391 58.325 0.065 RESID 55 (E): CB 29.510 29.510 29.151 0.359 RESID 55 (E): H 7.850 7.850 7.811 0.039 RESID 56 (A): N 119.710 119.710 120.542 -0.832 RESID 56 (A): HA 4.390 4.390 4.170 0.220 RESID 56 (A): C 177.670 177.670 176.661 1.009 RESID 56 (A): CA 53.170 53.170 53.669 -0.499 RESID 56 (A): CB 19.990 19.990 19.560 0.430 RESID 56 (A): H 8.009 8.009 7.723 0.286 RESID 57 (D): N 117.020 117.020 116.522 0.498 RESID 57 (D): HA 5.340 5.340 4.982 0.358 RESID 57 (D): CA 52.310 52.310 51.443 0.867 RESID 57 (D): CB 40.870 40.870 41.855 -0.985 RESID 57 (D): H 8.020 8.020 7.972 0.048 RESID 58 (P): HA 4.310 4.310 4.563 -0.253 RESID 58 (P): C 178.470 178.470 177.541 0.929 RESID 58 (P): CA 65.331 65.331 64.050 1.281 RESID 58 (P): CB 31.630 31.630 32.526 -0.896 RESID 59 (Q): N 115.810 115.810 116.055 -0.245 RESID 59 (Q): HA 4.510 4.510 4.285 0.225 RESID 59 (Q): C 176.290 176.290 175.317 0.973 RESID 59 (Q): CA 54.881 54.881 55.092 -0.211 RESID 59 (Q): CB 27.580 27.580 28.374 -0.794 RESID 59 (Q): H 8.750 8.750 7.992 0.758 RESID 60 (N): N 118.250 118.250 116.671 1.579 RESID 60 (N): HA 4.400 4.400 4.346 0.054 RESID 60 (N): C 175.330 175.330 175.127 0.203 RESID 60 (N): CA 54.411 54.411 53.435 0.976 RESID 60 (N): CB 36.770 36.770 37.502 -0.732 RESID 60 (N): H 8.350 8.350 7.782 0.568 RESID 61 (S): N 118.650 118.650 113.984 4.666 RESID 61 (S): HA 4.300 4.300 4.232 0.068 RESID 61 (S): C 176.810 176.810 174.371 2.439 RESID 61 (S): CA 60.881 60.881 59.771 1.110 RESID 61 (S): CB 65.031 65.031 63.811 1.220 RESID 61 (S): H 9.990 9.990 8.304 1.686 RESID 62 (G): N 112.630 112.630 106.586 6.044 RESID 62 (G): C 173.960 173.960 173.197 0.763 RESID 62 (G): CA 45.330 45.330 45.058 0.272 RESID 62 (G): H 10.440 10.440 7.937 2.503 RESID 63 (Y): N 121.250 121.250 118.946 2.304 RESID 63 (Y): HA 5.250 5.250 5.235 0.015 RESID 63 (Y): C 173.900 173.900 174.957 -1.057 RESID 63 (Y): CA 57.271 57.271 56.270 1.001 RESID 63 (Y): CB 42.760 42.760 39.670 3.090 RESID 63 (Y): H 8.180 8.180 7.636 0.544 RESID 64 (V): N 115.490 115.490 123.407 -7.917 RESID 64 (V): HA 4.480 4.480 4.457 0.023 RESID 64 (V): C 174.240 174.240 174.524 -0.284 RESID 64 (V): CA 60.181 60.181 59.798 0.383 RESID 64 (V): CB 36.590 36.590 35.100 1.490 RESID 64 (V): H 8.930 8.930 8.102 0.828 RESID 65 (Q): N 128.370 128.370 129.994 -1.624 RESID 65 (Q): HA 4.430 4.430 4.340 0.090 RESID 65 (Q): C 177.110 177.110 176.571 0.539 RESID 65 (Q): CA 55.171 55.171 55.588 -0.417 RESID 65 (Q): CB 27.790 27.790 27.311 0.479 RESID 65 (Q): H 8.870 8.870 8.675 0.195 RESID 66 (Y): N 124.870 124.870 123.126 1.744 RESID 66 (Y): HA 4.010 4.010 4.057 -0.047 RESID 66 (Y): C 176.650 176.650 176.977 -0.327 RESID 66 (Y): CA 60.281 60.281 60.593 -0.312 RESID 66 (Y): CB 37.510 37.510 37.323 0.187 RESID 66 (Y): H 7.490 7.490 8.255 -0.765 RESID 67 (E): N 125.080 125.080 119.373 5.707 RESID 67 (E): HA 3.950 3.950 3.900 0.050 RESID 67 (E): C 179.630 179.630 178.667 0.963 RESID 67 (E): CA 60.741 60.741 59.249 1.492 RESID 67 (E): CB 28.910 28.910 28.736 0.174 RESID 67 (E): H 9.010 9.010 8.148 0.862 RESID 68 (T): N 114.620 114.620 112.182 2.438 RESID 68 (T): HA 4.000 4.000 4.102 -0.102 RESID 68 (T): C 176.510 176.510 176.562 -0.052 RESID 68 (T): CA 64.921 64.921 64.684 0.237 RESID 68 (T): CB 68.451 68.451 68.837 -0.386 RESID 68 (T): H 7.550 7.550 7.361 0.189 RESID 69 (F): N 122.710 122.710 123.500 -0.790 RESID 69 (F): HA 4.130 4.130 4.140 -0.010 RESID 69 (F): C 177.160 177.160 176.910 0.250 RESID 69 (F): CA 61.791 61.791 60.876 0.915 RESID 69 (F): CB 40.070 40.070 39.146 0.924 RESID 69 (F): H 7.740 7.740 8.020 -0.280 RESID 70 (V): N 116.340 116.340 117.379 -1.039 RESID 70 (V): HA 3.690 3.690 3.362 0.328 RESID 70 (V): C 178.010 178.010 178.178 -0.168 RESID 70 (V): CA 66.391 66.391 65.921 0.470 RESID 70 (V): CB 31.620 31.620 30.999 0.621 RESID 70 (V): H 8.600 8.600 8.120 0.480 RESID 71 (G): N 105.990 105.990 108.082 -2.092 RESID 71 (G): C 174.980 174.980 175.416 -0.436 RESID 71 (G): CA 46.750 46.750 47.145 -0.395 RESID 71 (G): H 7.690 7.690 7.703 -0.013 RESID 72 (M): N 117.740 117.740 118.070 -0.330 RESID 72 (M): HA 4.260 4.260 4.463 -0.203 RESID 72 (M): C 176.400 176.400 176.719 -0.319 RESID 72 (M): CA 56.611 56.611 54.735 1.876 RESID 72 (M): CB 33.000 33.000 32.592 0.409 RESID 72 (M): H 7.450 7.450 7.594 -0.144 RESID 73 (L): N 118.370 118.370 119.347 -0.977 RESID 73 (L): HA 4.020 4.020 3.710 0.310 RESID 73 (L): C 176.700 176.700 177.583 -0.883 RESID 73 (L): CA 55.521 55.521 56.760 -1.239 RESID 73 (L): CB 43.100 43.100 42.157 0.943 RESID 73 (L): H 7.380 7.380 7.359 0.021 RESID 74 (F): N 117.280 117.280 117.213 0.067 RESID 74 (F): HA 4.490 4.490 4.106 0.384 RESID 74 (F): C 175.380 175.380 175.897 -0.517 RESID 74 (F): CA 57.381 57.381 58.442 -1.061 RESID 74 (F): CB 38.410 38.410 38.644 -0.234 RESID 74 (F): H 7.830 7.830 7.663 0.167 RESID 75 (L): N 120.310 120.310 114.196 6.114 RESID 75 (L): HA 4.150 4.150 4.244 -0.094 RESID 75 (L): C 176.640 176.640 177.360 -0.720 RESID 75 (L): CA 55.451 55.451 54.405 1.046 RESID 75 (L): CB 41.790 41.790 40.898 0.893 RESID 75 (L): H 7.270 7.270 7.311 -0.041 RESID 76 (W): N 119.350 119.350 122.576 -3.226 RESID 76 (W): HA 4.810 4.810 4.478 0.332 RESID 76 (W): C 175.050 175.050 177.229 -2.179 RESID 76 (W): CA 57.081 57.081 56.380 0.701 RESID 76 (W): CB 29.700 29.700 28.600 1.100 RESID 76 (W): H 7.870 7.870 7.346 0.524 N HA C CA CB H RESID 4 (M): -5.384 -0.146 ----- 0.063 0.707 -0.565 RESID 5 (N): 1.146 ----- ----- 0.966 -2.244 0.747 RESID 6 (H): ----- 0.155 0.498 -0.606 0.276 ----- RESID 7 (I): -5.832 -0.112 0.767 2.017 -0.222 0.128 RESID 8 (N): -5.361 0.151 0.486 0.516 1.115 -0.077 RESID 9 (T): -5.407 0.097 -0.567 -0.710 1.681 0.260 RESID 10 (K): -6.268 -0.039 -0.351 0.913 0.778 -0.329 RESID 11 (A): -1.415 0.080 0.962 -0.003 -0.182 -0.228 RESID 12 (Q): 0.268 -0.299 0.274 0.623 0.436 0.071 RESID 13 (V): 1.404 -0.286 -0.827 1.614 -0.275 0.648 RESID 14 (I): -0.996 -0.085 0.234 0.056 -0.620 0.238 RESID 15 (E): -0.815 -0.064 -0.109 0.263 -0.021 0.046 RESID 16 (A): -1.638 -0.026 1.151 0.030 -0.310 0.230 RESID 17 (F): 0.342 0.164 -0.062 -1.984 -0.289 0.071 RESID 18 (K): 2.442 -0.323 1.704 1.494 0.056 0.701 RESID 19 (V): -1.868 -0.263 0.417 1.242 -0.238 -0.238 RESID 20 (F): -1.580 0.266 -0.053 -0.866 0.792 -0.053 RESID 21 (D): 0.503 0.750 0.266 -2.045 -1.579 -0.117 RESID 22 (R): -1.335 -0.063 0.952 0.736 -0.319 -0.246 RESID 23 (D): -0.667 0.157 -0.029 0.666 -0.660 0.614 RESID 24 (G): 0.576 ----- 0.536 2.059 ----- 0.067 RESID 25 (N): -0.619 0.505 0.206 -1.628 0.513 0.379 RESID 26 (G): 4.053 ----- 0.818 0.370 ----- 1.872 RESID 27 (Y): 2.150 0.798 2.960 1.037 0.687 1.009 RESID 28 (V): -3.320 0.072 -0.275 -0.446 0.969 0.027 RESID 29 (T): -0.307 -0.425 0.101 -0.139 -0.166 -1.123 RESID 30 (V): -2.657 -0.256 0.542 1.164 -0.389 -0.179 RESID 31 (D): -2.641 0.031 0.894 -0.135 -0.039 -0.287 RESID 32 (Y): 1.123 0.184 -0.082 0.400 -0.247 0.387 RESID 33 (L): 0.675 -0.093 -0.792 0.393 0.055 0.526 RESID 34 (R): -2.288 -0.378 -0.391 0.958 0.257 0.244 RESID 35 (K): 0.047 0.072 ----- 0.192 0.450 0.237 RESID 36 (V): 0.870 -0.361 0.857 1.770 0.000 0.803 RESID 37 (L): -2.198 -0.121 0.969 1.338 -0.064 0.730 RESID 38 (N): -1.508 0.033 0.707 0.128 0.253 0.178 RESID 39 (E): 0.707 -0.094 0.899 0.583 -0.323 0.173 RESID 40 (L): -1.020 -0.156 1.142 1.207 0.969 0.495 RESID 41 (G): -1.635 ----- ----- 1.286 ----- 0.371 RESID 42 (D): -2.322 0.052 -0.846 -0.887 -0.465 -0.109 RESID 43 (M): 2.043 -0.012 -0.176 0.465 0.880 0.281 RESID 44 (M): -1.943 0.136 ----- 0.347 1.274 0.431 RESID 45 (P): ----- 0.087 0.774 -0.133 0.889 ----- RESID 46 (A): -3.272 0.088 ----- 1.159 0.383 0.076 RESID 47 (D): -3.437 0.073 1.296 -1.531 -0.681 0.023 RESID 48 (E): 0.572 0.108 0.115 -0.404 0.274 0.132 RESID 49 (I): 0.118 -0.098 -0.856 0.045 -0.221 -0.098 RESID 50 (E): -2.594 -0.027 0.304 -0.759 -0.539 -0.466 RESID 51 (E): 0.431 0.425 0.640 0.368 -0.178 -0.090 RESID 52 (M): 0.770 -0.217 ----- 1.704 1.442 -0.140 RESID 53 (I): 0.431 0.056 -1.106 1.368 -0.010 0.276 RESID 54 (Y): 0.658 -0.205 -0.486 2.720 0.377 -0.306 RESID 55 (E): -3.147 -0.302 0.291 0.065 0.359 0.039 RESID 56 (A): -0.832 0.220 1.009 -0.499 0.430 0.286 RESID 57 (D): 0.498 0.358 ----- 0.867 -0.985 0.048 RESID 58 (P): ----- -0.253 0.929 1.281 -0.896 ----- RESID 59 (Q): -0.245 0.225 0.973 -0.211 -0.794 0.758 RESID 60 (N): 1.579 0.054 0.203 0.976 -0.732 0.568 RESID 61 (S): 4.666 0.068 2.439 1.110 1.220 1.686 RESID 62 (G): 6.044 ----- 0.763 0.272 ----- 2.503 RESID 63 (Y): 2.304 0.015 -1.057 1.001 3.090 0.544 RESID 64 (V): -7.917 0.023 -0.284 0.383 1.490 0.828 RESID 65 (Q): -1.624 0.090 0.539 -0.417 0.479 0.195 RESID 66 (Y): 1.744 -0.047 -0.327 -0.312 0.187 -0.765 RESID 67 (E): 5.707 0.050 0.963 1.492 0.174 0.862 RESID 68 (T): 2.438 -0.102 -0.052 0.237 -0.386 0.189 RESID 69 (F): -0.790 -0.010 0.250 0.915 0.924 -0.280 RESID 70 (V): -1.039 0.328 -0.168 0.470 0.621 0.480 RESID 71 (G): -2.092 ----- -0.436 -0.395 ----- -0.013 RESID 72 (M): -0.330 -0.203 -0.319 1.876 0.409 -0.144 RESID 73 (L): -0.977 0.310 -0.883 -1.239 0.943 0.021 RESID 74 (F): 0.067 0.384 -0.517 -1.061 -0.234 0.167 RESID 75 (L): 6.114 -0.094 -0.720 1.046 0.893 -0.041 RESID 76 (W): -3.226 0.332 -2.179 0.701 1.100 0.524 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 70 Average Difference: 0.572 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 77 Average Difference: -0.048 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 65 Average Difference: -0.244 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 74 Average Difference: -0.376 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 69 Average Difference: -0.216 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 70 Average Difference: -0.232 +/- 0.551 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 58.453 -3.383 RESID 3 (H): CB 31.760 31.760 28.597 3.163 RESID 4 (M): N 120.140 120.140 121.686 -1.546 RESID 4 (M): HA 4.390 4.390 4.386 0.004 RESID 4 (M): CA 55.160 55.160 56.651 -1.491 RESID 4 (M): CB 32.400 32.400 32.899 -0.499 RESID 4 (M): H 8.380 8.380 8.008 0.372 RESID 5 (N): N 119.370 119.370 120.953 -1.583 RESID 5 (N): CA 53.670 53.670 52.445 1.225 RESID 5 (N): CB 38.690 38.690 40.045 -1.355 RESID 5 (N): H 8.360 8.360 8.516 -0.156 RESID 6 (H): HA 4.700 4.700 4.617 0.083 RESID 6 (H): C 174.900 174.900 174.685 0.215 RESID 6 (H): CA 56.100 56.100 56.552 -0.452 RESID 6 (H): CB 29.920 29.920 29.036 0.884 RESID 7 (I): N 121.430 121.430 126.403 -4.973 RESID 7 (I): HA 4.080 4.080 4.331 -0.251 RESID 7 (I): C 175.940 175.940 174.232 1.708 RESID 7 (I): CA 61.711 61.711 61.177 0.534 RESID 7 (I): CB 38.560 38.560 40.082 -1.522 RESID 7 (I): H 8.090 8.090 7.976 0.114 RESID 8 (N): N 121.280 121.280 127.380 -6.100 RESID 8 (N): HA 4.880 4.880 4.975 -0.095 RESID 8 (N): C 175.360 175.360 174.178 1.182 RESID 8 (N): CA 53.630 53.630 52.910 0.720 RESID 8 (N): CB 39.590 39.590 38.762 0.828 RESID 8 (N): H 8.520 8.520 8.656 -0.136 RESID 9 (T): N 112.710 112.710 119.499 -6.789 RESID 9 (T): HA 4.370 4.370 4.767 -0.397 RESID 9 (T): C 174.690 174.690 174.339 0.351 RESID 9 (T): CA 62.100 62.100 60.870 1.230 RESID 9 (T): CB 71.021 71.021 72.405 -1.384 RESID 9 (T): H 8.020 8.020 8.149 -0.129 RESID 10 (K): N 122.130 122.130 124.595 -2.465 RESID 10 (K): HA 3.260 3.260 3.104 0.156 RESID 10 (K): C 177.710 177.710 177.827 -0.117 RESID 10 (K): CA 60.200 60.200 59.371 0.829 RESID 10 (K): CB 32.070 32.070 31.486 0.584 RESID 10 (K): H 8.390 8.390 8.772 -0.382 RESID 11 (A): N 118.760 118.760 122.763 -4.003 RESID 11 (A): HA 4.040 4.040 4.110 -0.070 RESID 11 (A): C 180.540 180.540 179.727 0.813 RESID 11 (A): CA 54.991 54.991 55.018 -0.027 RESID 11 (A): CB 18.050 18.050 17.582 0.468 RESID 11 (A): H 8.120 8.120 8.267 -0.147 RESID 12 (Q): N 116.840 116.840 117.706 -0.866 RESID 12 (Q): HA 4.040 4.040 4.240 -0.200 RESID 12 (Q): C 178.940 178.940 178.874 0.066 RESID 12 (Q): CA 58.561 58.561 58.745 -0.184 RESID 12 (Q): CB 29.120 29.120 28.125 0.995 RESID 12 (Q): H 7.700 7.700 8.458 -0.758 RESID 13 (V): N 121.610 121.610 119.129 2.481 RESID 13 (V): HA 3.460 3.460 3.698 -0.238 RESID 13 (V): C 176.920 176.920 177.464 -0.544 RESID 13 (V): CA 66.491 66.491 64.616 1.875 RESID 13 (V): CB 31.310 31.310 31.890 -0.580 RESID 13 (V): H 7.990 7.990 7.420 0.570 RESID 14 (I): N 118.850 118.850 120.504 -1.654 RESID 14 (I): HA 3.800 3.800 3.888 -0.088 RESID 14 (I): C 178.130 178.130 177.920 0.210 RESID 14 (I): CA 65.410 65.410 65.536 -0.126 RESID 14 (I): CB 37.170 37.170 38.035 -0.865 RESID 14 (I): H 8.220 8.220 7.813 0.407 RESID 15 (E): N 118.090 118.090 118.625 -0.535 RESID 15 (E): HA 3.960 3.960 4.034 -0.074 RESID 15 (E): C 178.310 178.310 178.442 -0.132 RESID 15 (E): CA 59.340 59.340 59.188 0.152 RESID 15 (E): CB 29.260 29.260 29.025 0.235 RESID 15 (E): H 7.940 7.940 8.406 -0.466 RESID 16 (A): N 120.860 120.860 122.070 -1.210 RESID 16 (A): HA 4.130 4.130 4.105 0.025 RESID 16 (A): C 180.840 180.840 179.747 1.093 RESID 16 (A): CA 54.801 54.801 54.515 0.286 RESID 16 (A): CB 17.790 17.790 18.032 -0.242 RESID 16 (A): H 7.560 7.560 7.463 0.097 RESID 17 (F): N 116.830 116.830 117.215 -0.385 RESID 17 (F): HA 4.390 4.390 4.242 0.148 RESID 17 (F): C 177.550 177.550 177.417 0.133 RESID 17 (F): CA 59.931 59.931 61.927 -1.996 RESID 17 (F): CB 37.890 37.890 38.101 -0.211 RESID 17 (F): H 7.730 7.730 7.657 0.073 RESID 18 (K): N 119.360 119.360 118.824 0.536 RESID 18 (K): HA 3.970 3.970 4.170 -0.200 RESID 18 (K): C 178.860 178.860 178.163 0.697 RESID 18 (K): CA 59.631 59.631 58.783 0.848 RESID 18 (K): CB 32.460 32.460 32.232 0.228 RESID 18 (K): H 8.290 8.290 7.428 0.862 RESID 19 (V): N 116.479 116.479 117.989 -1.510 RESID 19 (V): HA 3.650 3.650 3.744 -0.094 RESID 19 (V): C 177.020 177.020 176.894 0.126 RESID 19 (V): CA 65.051 65.051 64.941 0.110 RESID 19 (V): CB 31.990 31.990 31.837 0.153 RESID 19 (V): H 7.400 7.400 7.311 0.089 RESID 20 (F): N 118.120 118.120 119.274 -1.154 RESID 20 (F): HA 4.330 4.330 4.151 0.179 RESID 20 (F): C 175.750 175.750 175.957 -0.207 RESID 20 (F): CA 58.791 58.791 59.455 -0.664 RESID 20 (F): CB 39.980 39.980 39.652 0.328 RESID 20 (F): H 7.260 7.260 7.215 0.045 RESID 21 (D): N 120.640 120.640 119.461 1.179 RESID 21 (D): HA 5.130 5.130 4.455 0.675 RESID 21 (D): C 176.520 176.520 176.374 0.146 RESID 21 (D): CA 52.540 52.540 53.452 -0.912 RESID 21 (D): CB 39.980 39.980 40.218 -0.237 RESID 21 (D): H 7.910 7.910 8.110 -0.200 RESID 22 (R): N 124.740 124.740 125.077 -0.337 RESID 22 (R): HA 4.130 4.130 4.046 0.084 RESID 22 (R): C 177.980 177.980 177.381 0.599 RESID 22 (R): CA 58.431 58.431 58.285 0.146 RESID 22 (R): CB 30.390 30.390 30.354 0.036 RESID 22 (R): H 8.120 8.120 7.671 0.449 RESID 23 (D): N 116.400 116.400 117.112 -0.712 RESID 23 (D): HA 4.750 4.750 4.459 0.291 RESID 23 (D): C 176.750 176.750 176.555 0.195 RESID 23 (D): CA 54.721 54.721 54.349 0.372 RESID 23 (D): CB 41.220 41.220 41.373 -0.153 RESID 23 (D): H 8.670 8.670 8.227 0.443 RESID 24 (G): N 110.310 110.310 107.123 3.187 RESID 24 (G): C 175.410 175.410 174.620 0.790 RESID 24 (G): CA 47.064 47.064 45.105 1.959 RESID 24 (G): H 8.000 8.000 7.986 0.014 RESID 25 (N): N 118.870 118.870 119.020 -0.150 RESID 25 (N): HA 4.860 4.860 4.578 0.282 RESID 25 (N): C 176.610 176.610 175.690 0.920 RESID 25 (N): CA 53.150 53.150 53.743 -0.593 RESID 25 (N): CB 39.430 39.430 39.005 0.425 RESID 25 (N): H 9.250 9.250 8.671 0.579 RESID 26 (G): N 110.130 110.130 106.428 3.702 RESID 26 (G): C 173.300 173.300 172.280 1.020 RESID 26 (G): CA 45.590 45.590 45.391 0.199 RESID 26 (G): H 10.110 10.110 8.362 1.748 RESID 27 (Y): N 118.030 118.030 115.869 2.161 RESID 27 (Y): HA 5.650 5.650 4.639 1.011 RESID 27 (Y): C 176.130 176.130 173.081 3.049 RESID 27 (Y): CA 57.291 57.291 55.867 1.424 RESID 27 (Y): CB 41.490 41.490 40.819 0.671 RESID 27 (Y): H 8.010 8.010 6.921 1.089 RESID 28 (V): N 111.260 111.260 114.365 -3.105 RESID 28 (V): HA 5.140 5.140 4.935 0.205 RESID 28 (V): C 175.330 175.330 175.150 0.180 RESID 28 (V): CA 59.091 59.091 59.248 -0.157 RESID 28 (V): CB 36.340 36.340 35.306 1.034 RESID 28 (V): H 8.810 8.810 8.739 0.071 RESID 29 (T): N 111.560 111.560 111.449 0.111 RESID 29 (T): HA 4.680 4.680 4.987 -0.307 RESID 29 (T): C 176.260 176.260 176.095 0.165 RESID 29 (T): CA 60.761 60.761 61.277 -0.516 RESID 29 (T): CB 69.981 69.981 69.761 0.220 RESID 29 (T): H 7.450 7.450 8.391 -0.941 RESID 30 (V): N 119.990 119.990 121.998 -2.008 RESID 30 (V): HA 3.560 3.560 3.785 -0.225 RESID 30 (V): C 177.080 177.080 176.462 0.618 RESID 30 (V): CA 65.941 65.941 64.959 0.982 RESID 30 (V): CB 31.400 31.400 32.050 -0.650 RESID 30 (V): H 7.990 7.990 8.122 -0.132 RESID 31 (D): N 117.730 117.730 120.755 -3.025 RESID 31 (D): HA 4.320 4.320 4.249 0.071 RESID 31 (D): C 178.650 178.650 177.648 1.002 RESID 31 (D): CA 57.411 57.411 57.758 -0.347 RESID 31 (D): CB 40.710 40.710 40.781 -0.071 RESID 31 (D): H 8.060 8.060 8.422 -0.362 RESID 32 (Y): N 121.060 121.060 119.855 1.205 RESID 32 (Y): HA 4.200 4.200 4.072 0.128 RESID 32 (Y): C 177.040 177.040 177.333 -0.293 RESID 32 (Y): CA 61.171 61.171 60.757 0.415 RESID 32 (Y): CB 37.840 37.840 38.285 -0.445 RESID 32 (Y): H 7.760 7.760 7.432 0.328 RESID 33 (L): N 120.480 120.480 120.518 -0.038 RESID 33 (L): HA 3.950 3.950 4.286 -0.336 RESID 33 (L): C 178.060 178.060 178.693 -0.633 RESID 33 (L): CA 58.780 58.780 58.709 0.071 RESID 33 (L): CB 42.140 42.140 42.122 0.018 RESID 33 (L): H 8.170 8.170 7.782 0.388 RESID 34 (R): N 115.900 115.900 117.424 -1.524 RESID 34 (R): HA 3.690 3.690 3.987 -0.297 RESID 34 (R): C 178.210 178.210 178.755 -0.545 RESID 34 (R): CA 60.381 60.381 59.462 0.919 RESID 34 (R): CB 30.330 30.330 30.000 0.330 RESID 34 (R): H 8.260 8.260 8.085 0.175 RESID 35 (K): N 119.800 119.800 120.621 -0.821 RESID 35 (K): HA 3.960 3.960 3.980 -0.020 RESID 35 (K): CA 59.851 59.851 59.674 0.177 RESID 35 (K): CB 32.610 32.610 32.280 0.330 RESID 35 (K): H 7.460 7.460 7.499 -0.039 RESID 36 (V): N 119.380 119.380 120.072 -0.692 RESID 36 (V): HA 3.500 3.500 3.660 -0.160 RESID 36 (V): C 178.790 178.790 177.824 0.966 RESID 36 (V): CA 66.191 66.191 65.057 1.134 RESID 36 (V): CB 31.820 31.820 31.151 0.669 RESID 36 (V): H 8.020 8.020 7.203 0.817 RESID 37 (L): N 116.970 116.970 118.203 -1.233 RESID 37 (L): HA 4.060 4.060 4.119 -0.059 RESID 37 (L): C 179.560 179.560 178.943 0.617 RESID 37 (L): CA 57.991 57.991 57.311 0.680 RESID 37 (L): CB 41.010 41.010 41.134 -0.124 RESID 37 (L): H 8.250 8.250 7.703 0.547 RESID 38 (N): N 116.710 116.710 118.118 -1.408 RESID 38 (N): HA 4.580 4.580 4.451 0.129 RESID 38 (N): C 177.520 177.520 176.636 0.884 RESID 38 (N): CA 55.950 55.950 56.336 -0.386 RESID 38 (N): CB 39.090 39.090 38.878 0.212 RESID 38 (N): H 8.120 8.120 7.884 0.236 RESID 39 (E): N 118.700 118.700 118.247 0.453 RESID 39 (E): HA 4.250 4.250 4.139 0.111 RESID 39 (E): C 177.680 177.680 178.214 -0.534 RESID 39 (E): CA 57.801 57.801 58.050 -0.249 RESID 39 (E): CB 29.570 29.570 29.884 -0.314 RESID 39 (E): H 7.800 7.800 7.575 0.225 RESID 40 (L): N 118.760 118.760 117.852 0.908 RESID 40 (L): HA 4.370 4.370 4.295 0.075 RESID 40 (L): C 177.940 177.940 178.542 -0.602 RESID 40 (L): CA 55.751 55.751 56.060 -0.309 RESID 40 (L): CB 42.130 42.130 42.511 -0.381 RESID 40 (L): H 7.710 7.710 7.820 -0.110 RESID 41 (G): N 106.700 106.700 107.290 -0.590 RESID 41 (G): CA 46.100 46.100 44.653 1.447 RESID 41 (G): H 7.780 7.780 7.632 0.148 RESID 42 (D): N 120.920 120.920 121.475 -0.555 RESID 42 (D): HA 4.560 4.560 4.488 0.072 RESID 42 (D): C 176.280 176.280 177.044 -0.764 RESID 42 (D): CA 54.891 54.891 56.028 -1.137 RESID 42 (D): CB 40.410 40.410 41.171 -0.761 RESID 42 (D): H 8.440 8.440 7.995 0.445 RESID 43 (M): N 118.550 118.550 117.533 1.017 RESID 43 (M): HA 4.380 4.380 4.509 -0.129 RESID 43 (M): C 175.810 175.810 174.906 0.904 RESID 43 (M): CA 56.801 56.801 55.181 1.620 RESID 43 (M): CB 33.140 33.140 34.265 -1.125 RESID 43 (M): H 8.180 8.180 8.178 0.002 RESID 44 (M): N 119.050 119.050 119.999 -0.949 RESID 44 (M): HA 4.870 4.870 4.914 -0.044 RESID 44 (M): CA 53.170 53.170 50.854 2.316 RESID 44 (M): CB 33.870 33.870 33.537 0.333 RESID 44 (M): H 7.920 7.920 7.620 0.300 RESID 45 (P): HA 4.530 4.530 4.482 0.048 RESID 45 (P): C 177.450 177.450 176.687 0.763 RESID 45 (P): CA 62.751 62.751 62.886 -0.136 RESID 45 (P): CB 32.340 32.340 32.695 -0.355 RESID 46 (A): N 126.480 126.480 126.718 -0.238 RESID 46 (A): HA 4.090 4.090 4.096 -0.006 RESID 46 (A): CA 55.531 55.531 54.360 1.171 RESID 46 (A): CB 18.870 18.870 18.612 0.258 RESID 46 (A): H 8.660 8.660 8.660 0.000 RESID 47 (D): N 115.320 115.320 118.302 -2.982 RESID 47 (D): HA 4.400 4.400 4.467 -0.067 RESID 47 (D): C 179.710 179.710 177.845 1.865 RESID 47 (D): CA 56.701 56.701 57.614 -0.913 RESID 47 (D): CB 39.690 39.690 40.810 -1.120 RESID 47 (D): H 8.840 8.840 8.734 0.106 RESID 48 (E): N 120.590 120.590 118.487 2.103 RESID 48 (E): HA 4.270 4.270 4.367 -0.097 RESID 48 (E): C 178.700 178.700 178.892 -0.192 RESID 48 (E): CA 58.521 58.521 58.882 -0.361 RESID 48 (E): CB 29.900 29.900 29.299 0.601 RESID 48 (E): H 7.580 7.580 7.927 -0.347 RESID 49 (I): N 119.990 119.990 120.496 -0.506 RESID 49 (I): HA 3.780 3.780 4.043 -0.263 RESID 49 (I): C 177.640 177.640 178.414 -0.774 RESID 49 (I): CA 65.131 65.131 64.581 0.550 RESID 49 (I): CB 37.700 37.700 37.842 -0.142 RESID 49 (I): H 7.690 7.690 7.319 0.371 RESID 50 (E): N 117.290 117.290 120.047 -2.757 RESID 50 (E): HA 3.970 3.970 4.118 -0.148 RESID 50 (E): C 179.400 179.400 179.308 0.092 RESID 50 (E): CA 59.181 59.181 59.842 -0.661 RESID 50 (E): CB 28.650 28.650 29.286 -0.636 RESID 50 (E): H 8.040 8.040 8.349 -0.309 RESID 51 (E): N 119.160 119.160 119.249 -0.089 RESID 51 (E): HA 4.220 4.220 4.036 0.184 RESID 51 (E): C 179.810 179.810 179.008 0.802 RESID 51 (E): CA 59.451 59.451 59.331 0.120 RESID 51 (E): CB 29.310 29.310 29.613 -0.303 RESID 51 (E): H 7.750 7.750 7.753 -0.003 RESID 52 (M): N 118.780 118.780 117.647 1.133 RESID 52 (M): HA 4.200 4.200 4.392 -0.192 RESID 52 (M): CA 59.191 59.191 57.660 1.531 RESID 52 (M): CB 33.580 33.580 32.462 1.118 RESID 52 (M): H 7.998 7.998 7.556 0.442 RESID 53 (I): N 120.910 120.910 119.664 1.246 RESID 53 (I): HA 3.530 3.530 2.956 0.574 RESID 53 (I): C 177.086 177.086 177.856 -0.770 RESID 53 (I): CA 66.669 66.669 64.818 1.851 RESID 53 (I): CB 37.680 37.680 37.489 0.192 RESID 53 (I): H 8.420 8.420 8.134 0.286 RESID 54 (Y): N 119.030 119.030 118.698 0.332 RESID 54 (Y): HA 4.300 4.300 4.455 -0.155 RESID 54 (Y): C 177.910 177.910 177.579 0.331 RESID 54 (Y): CA 60.771 60.771 60.141 0.631 RESID 54 (Y): CB 37.550 37.550 38.041 -0.491 RESID 54 (Y): H 7.850 7.850 7.754 0.096 RESID 55 (E): N 115.700 115.700 118.055 -2.355 RESID 55 (E): HA 3.900 3.900 4.165 -0.265 RESID 55 (E): C 178.280 178.280 177.452 0.828 RESID 55 (E): CA 58.391 58.391 58.081 0.310 RESID 55 (E): CB 29.510 29.510 29.008 0.503 RESID 55 (E): H 7.850 7.850 7.684 0.166 RESID 56 (A): N 119.710 119.710 120.985 -1.275 RESID 56 (A): HA 4.390 4.390 4.143 0.247 RESID 56 (A): C 177.670 177.670 176.560 1.110 RESID 56 (A): CA 53.170 53.170 53.127 0.043 RESID 56 (A): CB 19.990 19.990 19.395 0.595 RESID 56 (A): H 8.009 8.009 7.327 0.682 RESID 57 (D): N 117.020 117.020 116.700 0.320 RESID 57 (D): HA 5.340 5.340 4.998 0.342 RESID 57 (D): CA 52.310 52.310 51.051 1.259 RESID 57 (D): CB 40.870 40.870 41.794 -0.924 RESID 57 (D): H 8.020 8.020 7.782 0.238 RESID 58 (P): HA 4.310 4.310 4.706 -0.396 RESID 58 (P): C 178.470 178.470 177.085 1.385 RESID 58 (P): CA 65.331 65.331 64.224 1.107 RESID 58 (P): CB 31.630 31.630 32.414 -0.784 RESID 59 (Q): N 115.810 115.810 117.631 -1.821 RESID 59 (Q): HA 4.510 4.510 4.228 0.282 RESID 59 (Q): C 176.290 176.290 175.868 0.422 RESID 59 (Q): CA 54.881 54.881 55.815 -0.934 RESID 59 (Q): CB 27.580 27.580 28.100 -0.520 RESID 59 (Q): H 8.750 8.750 8.467 0.283 RESID 60 (N): N 118.250 118.250 113.603 4.647 RESID 60 (N): HA 4.400 4.400 4.420 -0.020 RESID 60 (N): C 175.330 175.330 175.039 0.291 RESID 60 (N): CA 54.411 54.411 53.969 0.442 RESID 60 (N): CB 36.770 36.770 37.236 -0.466 RESID 60 (N): H 8.350 8.350 8.160 0.190 RESID 61 (S): N 118.650 118.650 115.154 3.496 RESID 61 (S): HA 4.300 4.300 4.472 -0.172 RESID 61 (S): C 176.810 176.810 175.263 1.547 RESID 61 (S): CA 60.881 60.881 59.030 1.851 RESID 61 (S): CB 65.031 65.031 63.830 1.201 RESID 61 (S): H 9.990 9.990 7.949 2.041 RESID 62 (G): N 112.630 112.630 108.890 3.740 RESID 62 (G): C 173.960 173.960 173.090 0.870 RESID 62 (G): CA 45.330 45.330 45.263 0.067 RESID 62 (G): H 10.440 10.440 7.996 2.444 RESID 63 (Y): N 121.250 121.250 119.124 2.126 RESID 63 (Y): HA 5.250 5.250 5.145 0.105 RESID 63 (Y): C 173.900 173.900 175.146 -1.246 RESID 63 (Y): CA 57.271 57.271 57.192 0.079 RESID 63 (Y): CB 42.760 42.760 39.983 2.777 RESID 63 (Y): H 8.180 8.180 7.424 0.756 RESID 64 (V): N 115.490 115.490 123.668 -8.178 RESID 64 (V): HA 4.480 4.480 4.516 -0.036 RESID 64 (V): C 174.240 174.240 174.338 -0.098 RESID 64 (V): CA 60.181 60.181 59.620 0.561 RESID 64 (V): CB 36.590 36.590 35.545 1.044 RESID 64 (V): H 8.930 8.930 8.580 0.350 RESID 65 (Q): N 128.370 128.370 129.831 -1.461 RESID 65 (Q): HA 4.430 4.430 4.331 0.099 RESID 65 (Q): C 177.110 177.110 176.537 0.573 RESID 65 (Q): CA 55.171 55.171 55.359 -0.188 RESID 65 (Q): CB 27.790 27.790 27.149 0.641 RESID 65 (Q): H 8.870 8.870 8.799 0.071 RESID 66 (Y): N 124.870 124.870 122.387 2.483 RESID 66 (Y): HA 4.010 4.010 3.748 0.262 RESID 66 (Y): C 176.650 176.650 176.474 0.176 RESID 66 (Y): CA 60.281 60.281 60.894 -0.613 RESID 66 (Y): CB 37.510 37.510 36.522 0.988 RESID 66 (Y): H 7.490 7.490 7.939 -0.449 RESID 67 (E): N 125.080 125.080 116.758 8.322 RESID 67 (E): HA 3.950 3.950 4.009 -0.059 RESID 67 (E): C 179.630 179.630 178.741 0.889 RESID 67 (E): CA 60.741 60.741 58.697 2.044 RESID 67 (E): CB 28.910 28.910 28.463 0.447 RESID 67 (E): H 9.010 9.010 8.329 0.681 RESID 68 (T): N 114.620 114.620 117.187 -2.567 RESID 68 (T): HA 4.000 4.000 4.024 -0.024 RESID 68 (T): C 176.510 176.510 176.387 0.123 RESID 68 (T): CA 64.921 64.921 65.744 -0.823 RESID 68 (T): CB 68.451 68.451 68.402 0.049 RESID 68 (T): H 7.550 7.550 7.364 0.186 RESID 69 (F): N 122.710 122.710 123.428 -0.718 RESID 69 (F): HA 4.130 4.130 4.260 -0.130 RESID 69 (F): C 177.160 177.160 176.505 0.655 RESID 69 (F): CA 61.791 61.791 60.482 1.309 RESID 69 (F): CB 40.070 40.070 38.656 1.414 RESID 69 (F): H 7.740 7.740 8.024 -0.284 RESID 70 (V): N 116.340 116.340 118.461 -2.121 RESID 70 (V): HA 3.690 3.690 3.159 0.531 RESID 70 (V): C 178.010 178.010 178.297 -0.287 RESID 70 (V): CA 66.391 66.391 66.469 -0.078 RESID 70 (V): CB 31.620 31.620 30.814 0.806 RESID 70 (V): H 8.600 8.600 8.176 0.424 RESID 71 (G): N 105.990 105.990 107.943 -1.953 RESID 71 (G): C 174.980 174.980 175.432 -0.452 RESID 71 (G): CA 46.750 46.750 47.081 -0.331 RESID 71 (G): H 7.690 7.690 7.728 -0.038 RESID 72 (M): N 117.740 117.740 120.241 -2.501 RESID 72 (M): HA 4.260 4.260 4.293 -0.033 RESID 72 (M): C 176.400 176.400 178.497 -2.097 RESID 72 (M): CA 56.611 56.611 57.351 -0.740 RESID 72 (M): CB 33.000 33.000 32.916 0.084 RESID 72 (M): H 7.450 7.450 7.661 -0.211 RESID 73 (L): N 118.370 118.370 122.359 -3.989 RESID 73 (L): HA 4.020 4.020 3.941 0.079 RESID 73 (L): C 176.700 176.700 176.789 -0.089 RESID 73 (L): CA 55.521 55.521 57.424 -1.903 RESID 73 (L): CB 43.100 43.100 41.686 1.414 RESID 73 (L): H 7.380 7.380 7.883 -0.503 RESID 74 (F): N 117.280 117.280 114.663 2.617 RESID 74 (F): HA 4.490 4.490 3.697 0.793 RESID 74 (F): C 175.380 175.380 175.196 0.184 RESID 74 (F): CA 57.381 57.381 57.587 -0.207 RESID 74 (F): CB 38.410 38.410 37.896 0.514 RESID 74 (F): H 7.830 7.830 7.567 0.263 RESID 75 (L): N 120.310 120.310 120.317 -0.007 RESID 75 (L): HA 4.150 4.150 4.285 -0.135 RESID 75 (L): C 176.640 176.640 176.590 0.050 RESID 75 (L): CA 55.451 55.451 53.816 1.635 RESID 75 (L): CB 41.790 41.790 41.114 0.676 RESID 75 (L): H 7.270 7.270 6.867 0.403 RESID 76 (W): N 119.350 119.350 121.245 -1.895 RESID 76 (W): HA 4.810 4.810 4.540 0.270 RESID 76 (W): C 175.050 175.050 176.394 -1.344 RESID 76 (W): CA 57.081 57.081 56.402 0.679 RESID 76 (W): CB 29.700 29.700 27.491 2.209 RESID 76 (W): H 7.870 7.870 7.589 0.281 N HA C CA CB H RESID 4 (M): -1.546 0.004 ----- -1.491 -0.499 0.372 RESID 5 (N): -1.583 ----- ----- 1.225 -1.355 -0.156 RESID 6 (H): ----- 0.083 0.215 -0.452 0.884 ----- RESID 7 (I): -4.973 -0.251 1.708 0.534 -1.522 0.114 RESID 8 (N): -6.100 -0.095 1.182 0.720 0.828 -0.136 RESID 9 (T): -6.789 -0.397 0.351 1.230 -1.384 -0.129 RESID 10 (K): -2.465 0.156 -0.117 0.829 0.584 -0.382 RESID 11 (A): -4.003 -0.070 0.813 -0.027 0.468 -0.147 RESID 12 (Q): -0.866 -0.200 0.066 -0.184 0.995 -0.758 RESID 13 (V): 2.481 -0.238 -0.544 1.875 -0.580 0.570 RESID 14 (I): -1.654 -0.088 0.210 -0.126 -0.865 0.407 RESID 15 (E): -0.535 -0.074 -0.132 0.152 0.235 -0.466 RESID 16 (A): -1.210 0.025 1.093 0.286 -0.242 0.097 RESID 17 (F): -0.385 0.148 0.133 -1.996 -0.211 0.073 RESID 18 (K): 0.536 -0.200 0.697 0.848 0.228 0.862 RESID 19 (V): -1.510 -0.094 0.126 0.110 0.153 0.089 RESID 20 (F): -1.154 0.179 -0.207 -0.664 0.328 0.045 RESID 21 (D): 1.179 0.675 0.146 -0.912 -0.237 -0.200 RESID 22 (R): -0.337 0.084 0.599 0.146 0.036 0.449 RESID 23 (D): -0.712 0.291 0.195 0.372 -0.153 0.443 RESID 24 (G): 3.187 ----- 0.790 1.959 ----- 0.014 RESID 25 (N): -0.150 0.282 0.920 -0.593 0.425 0.579 RESID 26 (G): 3.702 ----- 1.020 0.199 ----- 1.748 RESID 27 (Y): 2.161 1.011 3.049 1.424 0.671 1.089 RESID 28 (V): -3.105 0.205 0.180 -0.157 1.034 0.071 RESID 29 (T): 0.111 -0.307 0.165 -0.516 0.220 -0.941 RESID 30 (V): -2.008 -0.225 0.618 0.982 -0.650 -0.132 RESID 31 (D): -3.025 0.071 1.002 -0.347 -0.071 -0.362 RESID 32 (Y): 1.205 0.128 -0.293 0.415 -0.445 0.328 RESID 33 (L): -0.038 -0.336 -0.633 0.071 0.018 0.388 RESID 34 (R): -1.524 -0.297 -0.545 0.919 0.330 0.175 RESID 35 (K): -0.821 -0.020 ----- 0.177 0.330 -0.039 RESID 36 (V): -0.692 -0.160 0.966 1.134 0.669 0.817 RESID 37 (L): -1.233 -0.059 0.617 0.680 -0.124 0.547 RESID 38 (N): -1.408 0.129 0.884 -0.386 0.212 0.236 RESID 39 (E): 0.453 0.111 -0.534 -0.249 -0.314 0.225 RESID 40 (L): 0.908 0.075 -0.602 -0.309 -0.381 -0.110 RESID 41 (G): -0.590 ----- ----- 1.447 ----- 0.148 RESID 42 (D): -0.555 0.072 -0.764 -1.137 -0.761 0.445 RESID 43 (M): 1.017 -0.129 0.904 1.620 -1.125 0.002 RESID 44 (M): -0.949 -0.044 ----- 2.316 0.333 0.300 RESID 45 (P): ----- 0.048 0.763 -0.136 -0.355 ----- RESID 46 (A): -0.238 -0.006 ----- 1.171 0.258 0.000 RESID 47 (D): -2.982 -0.067 1.865 -0.913 -1.120 0.106 RESID 48 (E): 2.103 -0.097 -0.192 -0.361 0.601 -0.347 RESID 49 (I): -0.506 -0.263 -0.774 0.550 -0.142 0.371 RESID 50 (E): -2.757 -0.148 0.092 -0.661 -0.636 -0.309 RESID 51 (E): -0.089 0.184 0.802 0.120 -0.303 -0.003 RESID 52 (M): 1.133 -0.192 ----- 1.531 1.118 0.442 RESID 53 (I): 1.246 0.574 -0.770 1.851 0.192 0.286 RESID 54 (Y): 0.332 -0.155 0.331 0.631 -0.491 0.096 RESID 55 (E): -2.355 -0.265 0.828 0.310 0.503 0.166 RESID 56 (A): -1.275 0.247 1.110 0.043 0.595 0.682 RESID 57 (D): 0.320 0.342 ----- 1.259 -0.924 0.238 RESID 58 (P): ----- -0.396 1.385 1.107 -0.784 ----- RESID 59 (Q): -1.821 0.282 0.422 -0.934 -0.520 0.283 RESID 60 (N): 4.647 -0.020 0.291 0.442 -0.466 0.190 RESID 61 (S): 3.496 -0.172 1.547 1.851 1.201 2.041 RESID 62 (G): 3.740 ----- 0.870 0.067 ----- 2.444 RESID 63 (Y): 2.126 0.105 -1.246 0.079 2.777 0.756 RESID 64 (V): -8.178 -0.036 -0.098 0.561 1.044 0.350 RESID 65 (Q): -1.461 0.099 0.573 -0.188 0.641 0.071 RESID 66 (Y): 2.483 0.262 0.176 -0.613 0.988 -0.449 RESID 67 (E): 8.322 -0.059 0.889 2.044 0.447 0.681 RESID 68 (T): -2.567 -0.024 0.123 -0.823 0.049 0.186 RESID 69 (F): -0.718 -0.130 0.655 1.309 1.414 -0.284 RESID 70 (V): -2.121 0.531 -0.287 -0.078 0.806 0.424 RESID 71 (G): -1.953 ----- -0.452 -0.331 ----- -0.038 RESID 72 (M): -2.501 -0.033 -2.097 -0.740 0.084 -0.211 RESID 73 (L): -3.989 0.079 -0.089 -1.903 1.414 -0.503 RESID 74 (F): 2.617 0.793 0.184 -0.207 0.514 0.263 RESID 75 (L): -0.007 -0.135 0.050 1.635 0.676 0.403 RESID 76 (W): -1.895 0.270 -1.344 0.679 2.209 0.281 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 70 Average Difference: 0.569 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: -0.050 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 65 Average Difference: -0.306 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 74 Average Difference: -0.244 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 69 Average Difference: -0.189 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 70 Average Difference: -0.218 +/- 0.546 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.248 -0.178 RESID 3 (H): CB 31.760 31.760 30.392 1.367 RESID 4 (M): N 120.140 120.140 120.402 -0.262 RESID 4 (M): HA 4.390 4.390 4.300 0.090 RESID 4 (M): CA 55.160 55.160 55.322 -0.161 RESID 4 (M): CB 32.400 32.400 31.383 1.017 RESID 4 (M): H 8.380 8.380 8.607 -0.227 RESID 5 (N): N 119.370 119.370 120.312 -0.942 RESID 5 (N): CA 53.670 53.670 54.326 -0.656 RESID 5 (N): CB 38.690 38.690 38.489 0.201 RESID 5 (N): H 8.360 8.360 8.474 -0.114 RESID 6 (H): HA 4.700 4.700 4.557 0.143 RESID 6 (H): C 174.900 174.900 174.474 0.426 RESID 6 (H): CA 56.100 56.100 55.819 0.281 RESID 6 (H): CB 29.920 29.920 29.203 0.717 RESID 7 (I): N 121.430 121.430 129.306 -7.876 RESID 7 (I): HA 4.080 4.080 4.179 -0.099 RESID 7 (I): C 175.940 175.940 176.151 -0.211 RESID 7 (I): CA 61.711 61.711 59.757 1.954 RESID 7 (I): CB 38.560 38.560 35.090 3.470 RESID 7 (I): H 8.090 8.090 8.335 -0.245 RESID 8 (N): N 121.280 121.280 126.402 -5.122 RESID 8 (N): HA 4.880 4.880 4.536 0.344 RESID 8 (N): C 175.360 175.360 175.066 0.294 RESID 8 (N): CA 53.630 53.630 55.119 -1.489 RESID 8 (N): CB 39.590 39.590 39.402 0.188 RESID 8 (N): H 8.520 8.520 8.565 -0.045 RESID 9 (T): N 112.710 112.710 111.784 0.926 RESID 9 (T): HA 4.370 4.370 4.569 -0.199 RESID 9 (T): C 174.690 174.690 174.390 0.300 RESID 9 (T): CA 62.100 62.100 60.313 1.787 RESID 9 (T): CB 71.021 71.021 70.756 0.265 RESID 9 (T): H 8.020 8.020 7.472 0.548 RESID 10 (K): N 122.130 122.130 124.273 -2.143 RESID 10 (K): HA 3.260 3.260 3.309 -0.049 RESID 10 (K): C 177.710 177.710 177.531 0.179 RESID 10 (K): CA 60.200 60.200 58.834 1.366 RESID 10 (K): CB 32.070 32.070 31.264 0.806 RESID 10 (K): H 8.390 8.390 8.677 -0.287 RESID 11 (A): N 118.760 118.760 121.798 -3.038 RESID 11 (A): HA 4.040 4.040 3.967 0.073 RESID 11 (A): C 180.540 180.540 179.749 0.791 RESID 11 (A): CA 54.991 54.991 54.786 0.205 RESID 11 (A): CB 18.050 18.050 18.276 -0.226 RESID 11 (A): H 8.120 8.120 7.494 0.626 RESID 12 (Q): N 116.840 116.840 117.695 -0.855 RESID 12 (Q): HA 4.040 4.040 4.097 -0.057 RESID 12 (Q): C 178.940 178.940 178.240 0.700 RESID 12 (Q): CA 58.561 58.561 58.238 0.323 RESID 12 (Q): CB 29.120 29.120 28.648 0.473 RESID 12 (Q): H 7.700 7.700 7.630 0.070 RESID 13 (V): N 121.610 121.610 119.684 1.926 RESID 13 (V): HA 3.460 3.460 3.727 -0.267 RESID 13 (V): C 176.920 176.920 177.678 -0.758 RESID 13 (V): CA 66.491 66.491 64.854 1.637 RESID 13 (V): CB 31.310 31.310 31.811 -0.501 RESID 13 (V): H 7.990 7.990 7.248 0.742 RESID 14 (I): N 118.850 118.850 120.240 -1.390 RESID 14 (I): HA 3.800 3.800 4.063 -0.263 RESID 14 (I): C 178.130 178.130 178.047 0.083 RESID 14 (I): CA 65.410 65.410 64.522 0.888 RESID 14 (I): CB 37.170 37.170 36.578 0.592 RESID 14 (I): H 8.220 8.220 8.155 0.065 RESID 15 (E): N 118.090 118.090 118.649 -0.559 RESID 15 (E): HA 3.960 3.960 3.981 -0.021 RESID 15 (E): C 178.310 178.310 178.497 -0.187 RESID 15 (E): CA 59.340 59.340 59.072 0.268 RESID 15 (E): CB 29.260 29.260 28.635 0.625 RESID 15 (E): H 7.940 7.940 7.796 0.144 RESID 16 (A): N 120.860 120.860 121.740 -0.880 RESID 16 (A): HA 4.130 4.130 3.849 0.281 RESID 16 (A): C 180.840 180.840 179.024 1.816 RESID 16 (A): CA 54.801 54.801 55.112 -0.311 RESID 16 (A): CB 17.790 17.790 18.189 -0.399 RESID 16 (A): H 7.560 7.560 7.270 0.290 RESID 17 (F): N 116.830 116.830 117.226 -0.396 RESID 17 (F): HA 4.390 4.390 4.394 -0.004 RESID 17 (F): C 177.550 177.550 177.403 0.147 RESID 17 (F): CA 59.931 59.931 61.447 -1.516 RESID 17 (F): CB 37.890 37.890 38.026 -0.136 RESID 17 (F): H 7.730 7.730 7.235 0.495 RESID 18 (K): N 119.360 119.360 118.146 1.214 RESID 18 (K): HA 3.970 3.970 4.303 -0.333 RESID 18 (K): C 178.860 178.860 177.499 1.361 RESID 18 (K): CA 59.631 59.631 57.007 2.624 RESID 18 (K): CB 32.460 32.460 31.286 1.174 RESID 18 (K): H 8.290 8.290 7.904 0.386 RESID 19 (V): N 116.479 116.479 118.204 -1.725 RESID 19 (V): HA 3.650 3.650 3.763 -0.113 RESID 19 (V): C 177.020 177.020 177.124 -0.104 RESID 19 (V): CA 65.051 65.051 65.576 -0.525 RESID 19 (V): CB 31.990 31.990 31.699 0.291 RESID 19 (V): H 7.400 7.400 7.156 0.244 RESID 20 (F): N 118.120 118.120 118.478 -0.358 RESID 20 (F): HA 4.330 4.330 4.074 0.256 RESID 20 (F): C 175.750 175.750 176.035 -0.285 RESID 20 (F): CA 58.791 58.791 59.540 -0.749 RESID 20 (F): CB 39.980 39.980 39.658 0.322 RESID 20 (F): H 7.260 7.260 7.284 -0.024 RESID 21 (D): N 120.640 120.640 120.304 0.336 RESID 21 (D): HA 5.130 5.130 4.613 0.517 RESID 21 (D): C 176.520 176.520 175.765 0.755 RESID 21 (D): CA 52.540 52.540 53.801 -1.261 RESID 21 (D): CB 39.980 39.980 40.109 -0.129 RESID 21 (D): H 7.910 7.910 8.113 -0.203 RESID 22 (R): N 124.740 124.740 122.603 2.137 RESID 22 (R): HA 4.130 4.130 4.448 -0.318 RESID 22 (R): C 177.980 177.980 177.108 0.872 RESID 22 (R): CA 58.431 58.431 57.186 1.245 RESID 22 (R): CB 30.390 30.390 30.488 -0.098 RESID 22 (R): H 8.120 8.120 7.664 0.456 RESID 23 (D): N 116.400 116.400 120.529 -4.129 RESID 23 (D): HA 4.750 4.750 4.643 0.107 RESID 23 (D): C 176.750 176.750 176.463 0.287 RESID 23 (D): CA 54.721 54.721 54.883 -0.162 RESID 23 (D): CB 41.220 41.220 40.918 0.302 RESID 23 (D): H 8.670 8.670 8.258 0.412 RESID 24 (G): N 110.310 110.310 107.407 2.903 RESID 24 (G): C 175.410 175.410 174.766 0.644 RESID 24 (G): CA 47.064 47.064 45.153 1.911 RESID 24 (G): H 8.000 8.000 8.253 -0.253 RESID 25 (N): N 118.870 118.870 118.851 0.019 RESID 25 (N): HA 4.860 4.860 4.547 0.313 RESID 25 (N): C 176.610 176.610 176.080 0.530 RESID 25 (N): CA 53.150 53.150 53.173 -0.023 RESID 25 (N): CB 39.430 39.430 38.512 0.918 RESID 25 (N): H 9.250 9.250 8.231 1.019 RESID 26 (G): N 110.130 110.130 106.024 4.106 RESID 26 (G): C 173.300 173.300 172.872 0.428 RESID 26 (G): CA 45.590 45.590 45.469 0.121 RESID 26 (G): H 10.110 10.110 8.449 1.661 RESID 27 (Y): N 118.030 118.030 116.100 1.930 RESID 27 (Y): HA 5.650 5.650 4.789 0.861 RESID 27 (Y): C 176.130 176.130 173.043 3.087 RESID 27 (Y): CA 57.291 57.291 56.236 1.055 RESID 27 (Y): CB 41.490 41.490 40.379 1.111 RESID 27 (Y): H 8.010 8.010 7.148 0.862 RESID 28 (V): N 111.260 111.260 114.572 -3.312 RESID 28 (V): HA 5.140 5.140 4.926 0.214 RESID 28 (V): C 175.330 175.330 175.231 0.099 RESID 28 (V): CA 59.091 59.091 59.246 -0.155 RESID 28 (V): CB 36.340 36.340 35.165 1.175 RESID 28 (V): H 8.810 8.810 8.654 0.156 RESID 29 (T): N 111.560 111.560 109.513 2.047 RESID 29 (T): HA 4.680 4.680 4.967 -0.287 RESID 29 (T): C 176.260 176.260 176.043 0.217 RESID 29 (T): CA 60.761 60.761 59.947 0.814 RESID 29 (T): CB 69.981 69.981 70.456 -0.475 RESID 29 (T): H 7.450 7.450 7.820 -0.370 RESID 30 (V): N 119.990 119.990 121.372 -1.382 RESID 30 (V): HA 3.560 3.560 3.659 -0.099 RESID 30 (V): C 177.080 177.080 176.575 0.505 RESID 30 (V): CA 65.941 65.941 65.472 0.469 RESID 30 (V): CB 31.400 31.400 31.816 -0.416 RESID 30 (V): H 7.990 7.990 7.902 0.088 RESID 31 (D): N 117.730 117.730 120.626 -2.896 RESID 31 (D): HA 4.320 4.320 4.289 0.031 RESID 31 (D): C 178.650 178.650 178.274 0.376 RESID 31 (D): CA 57.411 57.411 58.463 -1.052 RESID 31 (D): CB 40.710 40.710 40.403 0.307 RESID 31 (D): H 8.060 8.060 8.309 -0.249 RESID 32 (Y): N 121.060 121.060 120.493 0.567 RESID 32 (Y): HA 4.200 4.200 4.172 0.028 RESID 32 (Y): C 177.040 177.040 177.132 -0.092 RESID 32 (Y): CA 61.171 61.171 61.053 0.118 RESID 32 (Y): CB 37.840 37.840 38.650 -0.810 RESID 32 (Y): H 7.760 7.760 7.580 0.180 RESID 33 (L): N 120.480 120.480 120.837 -0.357 RESID 33 (L): HA 3.950 3.950 4.298 -0.348 RESID 33 (L): C 178.060 178.060 178.660 -0.600 RESID 33 (L): CA 58.780 58.780 58.718 0.062 RESID 33 (L): CB 42.140 42.140 42.114 0.026 RESID 33 (L): H 8.170 8.170 7.976 0.194 RESID 34 (R): N 115.900 115.900 117.508 -1.608 RESID 34 (R): HA 3.690 3.690 4.002 -0.312 RESID 34 (R): C 178.210 178.210 178.730 -0.520 RESID 34 (R): CA 60.381 60.381 59.382 0.999 RESID 34 (R): CB 30.330 30.330 30.030 0.300 RESID 34 (R): H 8.260 8.260 8.170 0.090 RESID 35 (K): N 119.800 119.800 120.637 -0.837 RESID 35 (K): HA 3.960 3.960 3.951 0.009 RESID 35 (K): CA 59.851 59.851 59.675 0.176 RESID 35 (K): CB 32.610 32.610 32.166 0.444 RESID 35 (K): H 7.460 7.460 7.479 -0.019 RESID 36 (V): N 119.380 119.380 119.740 -0.360 RESID 36 (V): HA 3.500 3.500 3.804 -0.304 RESID 36 (V): C 178.790 178.790 177.913 0.877 RESID 36 (V): CA 66.191 66.191 65.152 1.039 RESID 36 (V): CB 31.820 31.820 31.504 0.316 RESID 36 (V): H 8.020 8.020 7.230 0.790 RESID 37 (L): N 116.970 116.970 118.069 -1.099 RESID 37 (L): HA 4.060 4.060 4.145 -0.085 RESID 37 (L): C 179.560 179.560 177.974 1.586 RESID 37 (L): CA 57.991 57.991 56.788 1.203 RESID 37 (L): CB 41.010 41.010 41.367 -0.357 RESID 37 (L): H 8.250 8.250 7.730 0.520 RESID 38 (N): N 116.710 116.710 118.135 -1.425 RESID 38 (N): HA 4.580 4.580 4.504 0.076 RESID 38 (N): C 177.520 177.520 176.637 0.883 RESID 38 (N): CA 55.950 55.950 55.776 0.173 RESID 38 (N): CB 39.090 39.090 39.125 -0.035 RESID 38 (N): H 8.120 8.120 7.818 0.302 RESID 39 (E): N 118.700 118.700 119.460 -0.760 RESID 39 (E): HA 4.250 4.250 4.062 0.188 RESID 39 (E): C 177.680 177.680 178.592 -0.912 RESID 39 (E): CA 57.801 57.801 58.832 -1.031 RESID 39 (E): CB 29.570 29.570 29.802 -0.232 RESID 39 (E): H 7.800 7.800 7.793 0.007 RESID 40 (L): N 118.760 118.760 118.999 -0.239 RESID 40 (L): HA 4.370 4.370 4.356 0.014 RESID 40 (L): C 177.940 177.940 177.850 0.090 RESID 40 (L): CA 55.751 55.751 56.197 -0.446 RESID 40 (L): CB 42.130 42.130 42.613 -0.483 RESID 40 (L): H 7.710 7.710 7.964 -0.254 RESID 41 (G): N 106.700 106.700 106.273 0.427 RESID 41 (G): CA 46.100 46.100 45.016 1.084 RESID 41 (G): H 7.780 7.780 7.431 0.349 RESID 42 (D): N 120.920 120.920 122.497 -1.577 RESID 42 (D): HA 4.560 4.560 4.546 0.014 RESID 42 (D): C 176.280 176.280 177.378 -1.098 RESID 42 (D): CA 54.891 54.891 55.775 -0.884 RESID 42 (D): CB 40.410 40.410 41.781 -1.371 RESID 42 (D): H 8.440 8.440 7.759 0.681 RESID 43 (M): N 118.550 118.550 118.511 0.039 RESID 43 (M): HA 4.380 4.380 4.370 0.010 RESID 43 (M): C 175.810 175.810 176.849 -1.039 RESID 43 (M): CA 56.801 56.801 56.666 0.135 RESID 43 (M): CB 33.140 33.140 33.344 -0.204 RESID 43 (M): H 8.180 8.180 8.185 -0.005 RESID 44 (M): N 119.050 119.050 119.112 -0.062 RESID 44 (M): HA 4.870 4.870 4.703 0.167 RESID 44 (M): CA 53.170 53.170 50.827 2.343 RESID 44 (M): CB 33.870 33.870 31.742 2.128 RESID 44 (M): H 7.920 7.920 7.818 0.102 RESID 45 (P): HA 4.530 4.530 4.493 0.037 RESID 45 (P): C 177.450 177.450 176.653 0.797 RESID 45 (P): CA 62.751 62.751 62.788 -0.037 RESID 45 (P): CB 32.340 32.340 32.157 0.183 RESID 46 (A): N 126.480 126.480 128.328 -1.848 RESID 46 (A): HA 4.090 4.090 3.996 0.094 RESID 46 (A): CA 55.531 55.531 54.970 0.561 RESID 46 (A): CB 18.870 18.870 18.904 -0.034 RESID 46 (A): H 8.660 8.660 8.467 0.193 RESID 47 (D): N 115.320 115.320 118.337 -3.017 RESID 47 (D): HA 4.400 4.400 4.222 0.178 RESID 47 (D): C 179.710 179.710 178.297 1.413 RESID 47 (D): CA 56.701 56.701 58.379 -1.678 RESID 47 (D): CB 39.690 39.690 40.267 -0.578 RESID 47 (D): H 8.840 8.840 8.516 0.324 RESID 48 (E): N 120.590 120.590 119.606 0.984 RESID 48 (E): HA 4.270 4.270 4.138 0.132 RESID 48 (E): C 178.700 178.700 178.713 -0.013 RESID 48 (E): CA 58.521 58.521 58.773 -0.252 RESID 48 (E): CB 29.900 29.900 29.386 0.514 RESID 48 (E): H 7.580 7.580 7.630 -0.050 RESID 49 (I): N 119.990 119.990 119.984 0.006 RESID 49 (I): HA 3.780 3.780 3.885 -0.105 RESID 49 (I): C 177.640 177.640 178.449 -0.809 RESID 49 (I): CA 65.131 65.131 65.120 0.011 RESID 49 (I): CB 37.700 37.700 37.864 -0.164 RESID 49 (I): H 7.690 7.690 7.475 0.215 RESID 50 (E): N 117.290 117.290 119.443 -2.153 RESID 50 (E): HA 3.970 3.970 4.075 -0.105 RESID 50 (E): C 179.400 179.400 179.459 -0.059 RESID 50 (E): CA 59.181 59.181 59.819 -0.638 RESID 50 (E): CB 28.650 28.650 28.905 -0.255 RESID 50 (E): H 8.040 8.040 8.453 -0.413 RESID 51 (E): N 119.160 119.160 117.700 1.460 RESID 51 (E): HA 4.220 4.220 3.802 0.418 RESID 51 (E): C 179.810 179.810 178.674 1.136 RESID 51 (E): CA 59.451 59.451 58.714 0.737 RESID 51 (E): CB 29.310 29.310 29.543 -0.233 RESID 51 (E): H 7.750 7.750 7.622 0.128 RESID 52 (M): N 118.780 118.780 117.284 1.496 RESID 52 (M): HA 4.200 4.200 4.429 -0.229 RESID 52 (M): CA 59.191 59.191 58.641 0.550 RESID 52 (M): CB 33.580 33.580 33.135 0.445 RESID 52 (M): H 7.998 7.998 7.440 0.558 RESID 53 (I): N 120.910 120.910 120.465 0.445 RESID 53 (I): HA 3.530 3.530 3.393 0.137 RESID 53 (I): C 177.086 177.086 177.912 -0.826 RESID 53 (I): CA 66.669 66.669 64.790 1.879 RESID 53 (I): CB 37.680 37.680 37.369 0.311 RESID 53 (I): H 8.420 8.420 8.115 0.305 RESID 54 (Y): N 119.030 119.030 118.888 0.142 RESID 54 (Y): HA 4.300 4.300 4.276 0.024 RESID 54 (Y): C 177.910 177.910 177.711 0.199 RESID 54 (Y): CA 60.771 60.771 59.581 1.190 RESID 54 (Y): CB 37.550 37.550 37.436 0.114 RESID 54 (Y): H 7.850 7.850 8.097 -0.247 RESID 55 (E): N 115.700 115.700 117.606 -1.906 RESID 55 (E): HA 3.900 3.900 4.261 -0.361 RESID 55 (E): C 178.280 178.280 177.695 0.585 RESID 55 (E): CA 58.391 58.391 57.557 0.834 RESID 55 (E): CB 29.510 29.510 29.036 0.474 RESID 55 (E): H 7.850 7.850 7.675 0.175 RESID 56 (A): N 119.710 119.710 122.144 -2.434 RESID 56 (A): HA 4.390 4.390 4.069 0.321 RESID 56 (A): C 177.670 177.670 176.672 0.998 RESID 56 (A): CA 53.170 53.170 54.068 -0.898 RESID 56 (A): CB 19.990 19.990 19.161 0.829 RESID 56 (A): H 8.009 8.009 7.681 0.328 RESID 57 (D): N 117.020 117.020 116.518 0.502 RESID 57 (D): HA 5.340 5.340 5.027 0.313 RESID 57 (D): CA 52.310 52.310 51.167 1.143 RESID 57 (D): CB 40.870 40.870 42.624 -1.754 RESID 57 (D): H 8.020 8.020 7.883 0.137 RESID 58 (P): HA 4.310 4.310 4.660 -0.350 RESID 58 (P): C 178.470 178.470 177.723 0.747 RESID 58 (P): CA 65.331 65.331 63.983 1.348 RESID 58 (P): CB 31.630 31.630 32.711 -1.081 RESID 59 (Q): N 115.810 115.810 115.853 -0.043 RESID 59 (Q): HA 4.510 4.510 4.262 0.248 RESID 59 (Q): C 176.290 176.290 175.537 0.753 RESID 59 (Q): CA 54.881 54.881 55.966 -1.085 RESID 59 (Q): CB 27.580 27.580 29.015 -1.435 RESID 59 (Q): H 8.750 8.750 7.767 0.983 RESID 60 (N): N 118.250 118.250 114.201 4.049 RESID 60 (N): HA 4.400 4.400 4.313 0.087 RESID 60 (N): C 175.330 175.330 174.782 0.548 RESID 60 (N): CA 54.411 54.411 53.736 0.675 RESID 60 (N): CB 36.770 36.770 37.391 -0.621 RESID 60 (N): H 8.350 8.350 8.152 0.198 RESID 61 (S): N 118.650 118.650 114.451 4.199 RESID 61 (S): HA 4.300 4.300 4.311 -0.011 RESID 61 (S): C 176.810 176.810 175.503 1.307 RESID 61 (S): CA 60.881 60.881 59.988 0.893 RESID 61 (S): CB 65.031 65.031 63.814 1.217 RESID 61 (S): H 9.990 9.990 8.324 1.666 RESID 62 (G): N 112.630 112.630 108.541 4.089 RESID 62 (G): C 173.960 173.960 173.000 0.960 RESID 62 (G): CA 45.330 45.330 45.109 0.221 RESID 62 (G): H 10.440 10.440 7.831 2.609 RESID 63 (Y): N 121.250 121.250 119.083 2.167 RESID 63 (Y): HA 5.250 5.250 5.232 0.018 RESID 63 (Y): C 173.900 173.900 174.700 -0.800 RESID 63 (Y): CA 57.271 57.271 56.854 0.417 RESID 63 (Y): CB 42.760 42.760 39.209 3.551 RESID 63 (Y): H 8.180 8.180 8.239 -0.059 RESID 64 (V): N 115.490 115.490 123.465 -7.975 RESID 64 (V): HA 4.480 4.480 4.446 0.034 RESID 64 (V): C 174.240 174.240 174.795 -0.555 RESID 64 (V): CA 60.181 60.181 59.186 0.995 RESID 64 (V): CB 36.590 36.590 34.657 1.933 RESID 64 (V): H 8.930 8.930 8.273 0.657 RESID 65 (Q): N 128.370 128.370 129.921 -1.551 RESID 65 (Q): HA 4.430 4.430 4.299 0.131 RESID 65 (Q): C 177.110 177.110 176.429 0.681 RESID 65 (Q): CA 55.171 55.171 55.095 0.076 RESID 65 (Q): CB 27.790 27.790 26.569 1.221 RESID 65 (Q): H 8.870 8.870 8.784 0.086 RESID 66 (Y): N 124.870 124.870 122.821 2.049 RESID 66 (Y): HA 4.010 4.010 3.925 0.085 RESID 66 (Y): C 176.650 176.650 176.767 -0.117 RESID 66 (Y): CA 60.281 60.281 60.660 -0.379 RESID 66 (Y): CB 37.510 37.510 36.951 0.559 RESID 66 (Y): H 7.490 7.490 7.904 -0.414 RESID 67 (E): N 125.080 125.080 119.018 6.062 RESID 67 (E): HA 3.950 3.950 3.901 0.049 RESID 67 (E): C 179.630 179.630 178.264 1.366 RESID 67 (E): CA 60.741 60.741 59.612 1.129 RESID 67 (E): CB 28.910 28.910 29.110 -0.200 RESID 67 (E): H 9.010 9.010 8.160 0.850 RESID 68 (T): N 114.620 114.620 113.001 1.619 RESID 68 (T): HA 4.000 4.000 4.041 -0.041 RESID 68 (T): C 176.510 176.510 176.462 0.048 RESID 68 (T): CA 64.921 64.921 65.025 -0.104 RESID 68 (T): CB 68.451 68.451 68.348 0.103 RESID 68 (T): H 7.550 7.550 7.564 -0.014 RESID 69 (F): N 122.710 122.710 123.496 -0.786 RESID 69 (F): HA 4.130 4.130 4.236 -0.106 RESID 69 (F): C 177.160 177.160 176.537 0.623 RESID 69 (F): CA 61.791 61.791 60.437 1.354 RESID 69 (F): CB 40.070 40.070 39.177 0.893 RESID 69 (F): H 7.740 7.740 7.757 -0.017 RESID 70 (V): N 116.340 116.340 118.230 -1.890 RESID 70 (V): HA 3.690 3.690 3.266 0.424 RESID 70 (V): C 178.010 178.010 178.081 -0.071 RESID 70 (V): CA 66.391 66.391 65.787 0.604 RESID 70 (V): CB 31.620 31.620 31.174 0.446 RESID 70 (V): H 8.600 8.600 8.377 0.223 RESID 71 (G): N 105.990 105.990 108.274 -2.284 RESID 71 (G): C 174.980 174.980 175.227 -0.247 RESID 71 (G): CA 46.750 46.750 46.987 -0.237 RESID 71 (G): H 7.690 7.690 7.921 -0.231 RESID 72 (M): N 117.740 117.740 119.459 -1.719 RESID 72 (M): HA 4.260 4.260 4.311 -0.051 RESID 72 (M): C 176.400 176.400 177.369 -0.969 RESID 72 (M): CA 56.611 56.611 56.784 -0.173 RESID 72 (M): CB 33.000 33.000 32.943 0.057 RESID 72 (M): H 7.450 7.450 7.585 -0.135 RESID 73 (L): N 118.370 118.370 121.299 -2.929 RESID 73 (L): HA 4.020 4.020 3.844 0.176 RESID 73 (L): C 176.700 176.700 176.856 -0.156 RESID 73 (L): CA 55.521 55.521 56.709 -1.188 RESID 73 (L): CB 43.100 43.100 42.431 0.669 RESID 73 (L): H 7.380 7.380 7.583 -0.203 RESID 74 (F): N 117.280 117.280 116.492 0.788 RESID 74 (F): HA 4.490 4.490 4.224 0.266 RESID 74 (F): C 175.380 175.380 175.996 -0.616 RESID 74 (F): CA 57.381 57.381 58.221 -0.840 RESID 74 (F): CB 38.410 38.410 38.223 0.187 RESID 74 (F): H 7.830 7.830 7.704 0.126 RESID 75 (L): N 120.310 120.310 119.169 1.141 RESID 75 (L): HA 4.150 4.150 4.154 -0.004 RESID 75 (L): C 176.640 176.640 177.475 -0.835 RESID 75 (L): CA 55.451 55.451 55.137 0.314 RESID 75 (L): CB 41.790 41.790 41.324 0.466 RESID 75 (L): H 7.270 7.270 7.204 0.066 RESID 76 (W): N 119.350 119.350 121.074 -1.724 RESID 76 (W): HA 4.810 4.810 4.490 0.320 RESID 76 (W): C 175.050 175.050 177.060 -2.010 RESID 76 (W): CA 57.081 57.081 56.014 1.067 RESID 76 (W): CB 29.700 29.700 28.823 0.877 RESID 76 (W): H 7.870 7.870 7.245 0.625 N HA C CA CB H RESID 4 (M): -0.262 0.090 ----- -0.161 1.017 -0.227 RESID 5 (N): -0.942 ----- ----- -0.656 0.201 -0.114 RESID 6 (H): ----- 0.143 0.426 0.281 0.717 ----- RESID 7 (I): -7.876 -0.099 -0.211 1.954 3.470 -0.245 RESID 8 (N): -5.122 0.344 0.294 -1.489 0.188 -0.045 RESID 9 (T): 0.926 -0.199 0.300 1.787 0.265 0.548 RESID 10 (K): -2.143 -0.049 0.179 1.366 0.806 -0.287 RESID 11 (A): -3.038 0.073 0.791 0.205 -0.226 0.626 RESID 12 (Q): -0.855 -0.057 0.700 0.323 0.473 0.070 RESID 13 (V): 1.926 -0.267 -0.758 1.637 -0.501 0.742 RESID 14 (I): -1.390 -0.263 0.083 0.888 0.592 0.065 RESID 15 (E): -0.559 -0.021 -0.187 0.268 0.625 0.144 RESID 16 (A): -0.880 0.281 1.816 -0.311 -0.399 0.290 RESID 17 (F): -0.396 -0.004 0.147 -1.516 -0.136 0.495 RESID 18 (K): 1.214 -0.333 1.361 2.624 1.174 0.386 RESID 19 (V): -1.725 -0.113 -0.104 -0.525 0.291 0.244 RESID 20 (F): -0.358 0.256 -0.285 -0.749 0.322 -0.024 RESID 21 (D): 0.336 0.517 0.755 -1.261 -0.129 -0.203 RESID 22 (R): 2.137 -0.318 0.872 1.245 -0.098 0.456 RESID 23 (D): -4.129 0.107 0.287 -0.162 0.302 0.412 RESID 24 (G): 2.903 ----- 0.644 1.911 ----- -0.253 RESID 25 (N): 0.019 0.313 0.530 -0.023 0.918 1.019 RESID 26 (G): 4.106 ----- 0.428 0.121 ----- 1.661 RESID 27 (Y): 1.930 0.861 3.087 1.055 1.111 0.862 RESID 28 (V): -3.312 0.214 0.099 -0.155 1.175 0.156 RESID 29 (T): 2.047 -0.287 0.217 0.814 -0.475 -0.370 RESID 30 (V): -1.382 -0.099 0.505 0.469 -0.416 0.088 RESID 31 (D): -2.896 0.031 0.376 -1.052 0.307 -0.249 RESID 32 (Y): 0.567 0.028 -0.092 0.118 -0.810 0.180 RESID 33 (L): -0.357 -0.348 -0.600 0.062 0.026 0.194 RESID 34 (R): -1.608 -0.312 -0.520 0.999 0.300 0.090 RESID 35 (K): -0.837 0.009 ----- 0.176 0.444 -0.019 RESID 36 (V): -0.360 -0.304 0.877 1.039 0.316 0.790 RESID 37 (L): -1.099 -0.085 1.586 1.203 -0.357 0.520 RESID 38 (N): -1.425 0.076 0.883 0.173 -0.035 0.302 RESID 39 (E): -0.760 0.188 -0.912 -1.031 -0.232 0.007 RESID 40 (L): -0.239 0.014 0.090 -0.446 -0.483 -0.254 RESID 41 (G): 0.427 ----- ----- 1.084 ----- 0.349 RESID 42 (D): -1.577 0.014 -1.098 -0.884 -1.371 0.681 RESID 43 (M): 0.039 0.010 -1.039 0.135 -0.204 -0.005 RESID 44 (M): -0.062 0.167 ----- 2.343 2.128 0.102 RESID 45 (P): ----- 0.037 0.797 -0.037 0.183 ----- RESID 46 (A): -1.848 0.094 ----- 0.561 -0.034 0.193 RESID 47 (D): -3.017 0.178 1.413 -1.678 -0.578 0.324 RESID 48 (E): 0.984 0.132 -0.013 -0.252 0.514 -0.050 RESID 49 (I): 0.006 -0.105 -0.809 0.011 -0.164 0.215 RESID 50 (E): -2.153 -0.105 -0.059 -0.638 -0.255 -0.413 RESID 51 (E): 1.460 0.418 1.136 0.737 -0.233 0.128 RESID 52 (M): 1.496 -0.229 ----- 0.550 0.445 0.558 RESID 53 (I): 0.445 0.137 -0.826 1.879 0.311 0.305 RESID 54 (Y): 0.142 0.024 0.199 1.190 0.114 -0.247 RESID 55 (E): -1.906 -0.361 0.585 0.834 0.474 0.175 RESID 56 (A): -2.434 0.321 0.998 -0.898 0.829 0.328 RESID 57 (D): 0.502 0.313 ----- 1.143 -1.754 0.137 RESID 58 (P): ----- -0.350 0.747 1.348 -1.081 ----- RESID 59 (Q): -0.043 0.248 0.753 -1.085 -1.435 0.983 RESID 60 (N): 4.049 0.087 0.548 0.675 -0.621 0.198 RESID 61 (S): 4.199 -0.011 1.307 0.893 1.217 1.666 RESID 62 (G): 4.089 ----- 0.960 0.221 ----- 2.609 RESID 63 (Y): 2.167 0.018 -0.800 0.417 3.551 -0.059 RESID 64 (V): -7.975 0.034 -0.555 0.995 1.933 0.657 RESID 65 (Q): -1.551 0.131 0.681 0.076 1.221 0.086 RESID 66 (Y): 2.049 0.085 -0.117 -0.379 0.559 -0.414 RESID 67 (E): 6.062 0.049 1.366 1.129 -0.200 0.850 RESID 68 (T): 1.619 -0.041 0.048 -0.104 0.103 -0.014 RESID 69 (F): -0.786 -0.106 0.623 1.354 0.893 -0.017 RESID 70 (V): -1.890 0.424 -0.071 0.604 0.446 0.223 RESID 71 (G): -2.284 ----- -0.247 -0.237 ----- -0.231 RESID 72 (M): -1.719 -0.051 -0.969 -0.173 0.057 -0.135 RESID 73 (L): -2.929 0.176 -0.156 -1.188 0.669 -0.203 RESID 74 (F): 0.788 0.266 -0.616 -0.840 0.187 0.126 RESID 75 (L): 1.141 -0.004 -0.835 0.314 0.466 0.066 RESID 76 (W): -1.724 0.320 -2.010 1.067 0.877 0.625 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 70 Average Difference: 0.401 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 77 Average Difference: -0.055 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 65 Average Difference: -0.240 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 74 Average Difference: -0.300 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 69 Average Difference: -0.310 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 70 Average Difference: -0.255 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.342 -0.272 RESID 3 (H): CB 31.760 31.760 31.032 0.728 RESID 4 (M): N 120.140 120.140 121.734 -1.594 RESID 4 (M): HA 4.390 4.390 4.317 0.073 RESID 4 (M): CA 55.160 55.160 54.611 0.549 RESID 4 (M): CB 32.400 32.400 32.307 0.093 RESID 4 (M): H 8.380 8.380 8.612 -0.232 RESID 5 (N): N 119.370 119.370 120.224 -0.854 RESID 5 (N): CA 53.670 53.670 53.499 0.171 RESID 5 (N): CB 38.690 38.690 38.780 -0.090 RESID 5 (N): H 8.360 8.360 8.246 0.114 RESID 6 (H): HA 4.700 4.700 4.607 0.093 RESID 6 (H): C 174.900 174.900 175.174 -0.274 RESID 6 (H): CA 56.100 56.100 55.804 0.296 RESID 6 (H): CB 29.920 29.920 28.217 1.703 RESID 7 (I): N 121.430 121.430 122.419 -0.989 RESID 7 (I): HA 4.080 4.080 4.388 -0.308 RESID 7 (I): C 175.940 175.940 175.411 0.529 RESID 7 (I): CA 61.711 61.711 59.399 2.312 RESID 7 (I): CB 38.560 38.560 35.918 2.642 RESID 7 (I): H 8.090 8.090 7.772 0.318 RESID 8 (N): N 121.280 121.280 127.590 -6.310 RESID 8 (N): HA 4.880 4.880 4.826 0.054 RESID 8 (N): C 175.360 175.360 174.293 1.067 RESID 8 (N): CA 53.630 53.630 53.097 0.533 RESID 8 (N): CB 39.590 39.590 38.095 1.495 RESID 8 (N): H 8.520 8.520 8.815 -0.295 RESID 9 (T): N 112.710 112.710 118.341 -5.631 RESID 9 (T): HA 4.370 4.370 4.489 -0.119 RESID 9 (T): C 174.690 174.690 173.549 1.141 RESID 9 (T): CA 62.100 62.100 61.877 0.223 RESID 9 (T): CB 71.021 71.021 71.449 -0.428 RESID 9 (T): H 8.020 8.020 7.827 0.193 RESID 10 (K): N 122.130 122.130 125.807 -3.677 RESID 10 (K): HA 3.260 3.260 3.635 -0.375 RESID 10 (K): C 177.710 177.710 177.839 -0.129 RESID 10 (K): CA 60.200 60.200 58.299 1.901 RESID 10 (K): CB 32.070 32.070 32.532 -0.462 RESID 10 (K): H 8.390 8.390 8.655 -0.265 RESID 11 (A): N 118.760 118.760 122.214 -3.454 RESID 11 (A): HA 4.040 4.040 4.158 -0.118 RESID 11 (A): C 180.540 180.540 179.432 1.108 RESID 11 (A): CA 54.991 54.991 54.711 0.280 RESID 11 (A): CB 18.050 18.050 17.884 0.166 RESID 11 (A): H 8.120 8.120 8.233 -0.113 RESID 12 (Q): N 116.840 116.840 117.490 -0.650 RESID 12 (Q): HA 4.040 4.040 4.192 -0.152 RESID 12 (Q): C 178.940 178.940 178.795 0.145 RESID 12 (Q): CA 58.561 58.561 58.709 -0.148 RESID 12 (Q): CB 29.120 29.120 28.052 1.067 RESID 12 (Q): H 7.700 7.700 8.466 -0.766 RESID 13 (V): N 121.610 121.610 120.292 1.318 RESID 13 (V): HA 3.460 3.460 3.644 -0.184 RESID 13 (V): C 176.920 176.920 177.496 -0.576 RESID 13 (V): CA 66.491 66.491 65.553 0.938 RESID 13 (V): CB 31.310 31.310 31.683 -0.373 RESID 13 (V): H 7.990 7.990 7.231 0.759 RESID 14 (I): N 118.850 118.850 118.628 0.222 RESID 14 (I): HA 3.800 3.800 3.913 -0.113 RESID 14 (I): C 178.130 178.130 178.346 -0.216 RESID 14 (I): CA 65.410 65.410 64.821 0.589 RESID 14 (I): CB 37.170 37.170 37.750 -0.580 RESID 14 (I): H 8.220 8.220 7.259 0.961 RESID 15 (E): N 118.090 118.090 119.225 -1.135 RESID 15 (E): HA 3.960 3.960 4.025 -0.065 RESID 15 (E): C 178.310 178.310 178.753 -0.443 RESID 15 (E): CA 59.340 59.340 59.083 0.257 RESID 15 (E): CB 29.260 29.260 29.304 -0.044 RESID 15 (E): H 7.940 7.940 8.276 -0.336 RESID 16 (A): N 120.860 120.860 122.682 -1.822 RESID 16 (A): HA 4.130 4.130 4.124 0.006 RESID 16 (A): C 180.840 180.840 179.644 1.196 RESID 16 (A): CA 54.801 54.801 54.890 -0.089 RESID 16 (A): CB 17.790 17.790 18.098 -0.308 RESID 16 (A): H 7.560 7.560 7.819 -0.259 RESID 17 (F): N 116.830 116.830 116.891 -0.061 RESID 17 (F): HA 4.390 4.390 4.244 0.146 RESID 17 (F): C 177.550 177.550 177.567 -0.017 RESID 17 (F): CA 59.931 59.931 61.793 -1.862 RESID 17 (F): CB 37.890 37.890 38.093 -0.203 RESID 17 (F): H 7.730 7.730 7.735 -0.005 RESID 18 (K): N 119.360 119.360 119.214 0.146 RESID 18 (K): HA 3.970 3.970 4.202 -0.232 RESID 18 (K): C 178.860 178.860 178.476 0.384 RESID 18 (K): CA 59.631 59.631 58.264 1.367 RESID 18 (K): CB 32.460 32.460 31.740 0.720 RESID 18 (K): H 8.290 8.290 7.580 0.710 RESID 19 (V): N 116.479 116.479 118.654 -2.175 RESID 19 (V): HA 3.650 3.650 3.746 -0.096 RESID 19 (V): C 177.020 177.020 177.762 -0.742 RESID 19 (V): CA 65.051 65.051 65.533 -0.482 RESID 19 (V): CB 31.990 31.990 31.373 0.616 RESID 19 (V): H 7.400 7.400 7.510 -0.110 RESID 20 (F): N 118.120 118.120 119.282 -1.162 RESID 20 (F): HA 4.330 4.330 4.062 0.268 RESID 20 (F): C 175.750 175.750 176.609 -0.859 RESID 20 (F): CA 58.791 58.791 60.108 -1.317 RESID 20 (F): CB 39.980 39.980 39.299 0.681 RESID 20 (F): H 7.260 7.260 7.374 -0.114 RESID 21 (D): N 120.640 120.640 119.204 1.436 RESID 21 (D): HA 5.130 5.130 4.645 0.485 RESID 21 (D): C 176.520 176.520 176.161 0.359 RESID 21 (D): CA 52.540 52.540 52.920 -0.380 RESID 21 (D): CB 39.980 39.980 39.867 0.113 RESID 21 (D): H 7.910 7.910 8.230 -0.320 RESID 22 (R): N 124.740 124.740 123.089 1.651 RESID 22 (R): HA 4.130 4.130 4.048 0.082 RESID 22 (R): C 177.980 177.980 177.566 0.414 RESID 22 (R): CA 58.431 58.431 58.322 0.109 RESID 22 (R): CB 30.390 30.390 30.256 0.134 RESID 22 (R): H 8.120 8.120 7.575 0.545 RESID 23 (D): N 116.400 116.400 116.243 0.157 RESID 23 (D): HA 4.750 4.750 4.429 0.321 RESID 23 (D): C 176.750 176.750 176.741 0.009 RESID 23 (D): CA 54.721 54.721 54.760 -0.039 RESID 23 (D): CB 41.220 41.220 40.973 0.247 RESID 23 (D): H 8.670 8.670 8.177 0.493 RESID 24 (G): N 110.310 110.310 108.024 2.286 RESID 24 (G): C 175.410 175.410 174.910 0.500 RESID 24 (G): CA 47.064 47.064 45.572 1.492 RESID 24 (G): H 8.000 8.000 7.934 0.066 RESID 25 (N): N 118.870 118.870 117.670 1.200 RESID 25 (N): HA 4.860 4.860 4.504 0.356 RESID 25 (N): C 176.610 176.610 176.553 0.057 RESID 25 (N): CA 53.150 53.150 53.521 -0.371 RESID 25 (N): CB 39.430 39.430 39.306 0.124 RESID 25 (N): H 9.250 9.250 8.192 1.058 RESID 26 (G): N 110.130 110.130 106.604 3.526 RESID 26 (G): C 173.300 173.300 172.969 0.331 RESID 26 (G): CA 45.590 45.590 44.835 0.755 RESID 26 (G): H 10.110 10.110 8.409 1.701 RESID 27 (Y): N 118.030 118.030 115.632 2.398 RESID 27 (Y): HA 5.650 5.650 4.734 0.916 RESID 27 (Y): C 176.130 176.130 173.476 2.654 RESID 27 (Y): CA 57.291 57.291 56.299 0.992 RESID 27 (Y): CB 41.490 41.490 40.943 0.547 RESID 27 (Y): H 8.010 8.010 7.184 0.826 RESID 28 (V): N 111.260 111.260 114.560 -3.300 RESID 28 (V): HA 5.140 5.140 4.982 0.158 RESID 28 (V): C 175.330 175.330 175.278 0.052 RESID 28 (V): CA 59.091 59.091 59.446 -0.355 RESID 28 (V): CB 36.340 36.340 35.320 1.020 RESID 28 (V): H 8.810 8.810 8.953 -0.143 RESID 29 (T): N 111.560 111.560 111.538 0.022 RESID 29 (T): HA 4.680 4.680 4.537 0.143 RESID 29 (T): C 176.260 176.260 175.981 0.279 RESID 29 (T): CA 60.761 60.761 61.607 -0.846 RESID 29 (T): CB 69.981 69.981 69.545 0.436 RESID 29 (T): H 7.450 7.450 8.407 -0.957 RESID 30 (V): N 119.990 119.990 122.113 -2.123 RESID 30 (V): HA 3.560 3.560 3.728 -0.168 RESID 30 (V): C 177.080 177.080 176.350 0.730 RESID 30 (V): CA 65.941 65.941 65.209 0.732 RESID 30 (V): CB 31.400 31.400 32.086 -0.686 RESID 30 (V): H 7.990 7.990 8.028 -0.038 RESID 31 (D): N 117.730 117.730 120.353 -2.623 RESID 31 (D): HA 4.320 4.320 4.255 0.065 RESID 31 (D): C 178.650 178.650 177.797 0.853 RESID 31 (D): CA 57.411 57.411 57.688 -0.277 RESID 31 (D): CB 40.710 40.710 40.816 -0.106 RESID 31 (D): H 8.060 8.060 8.374 -0.314 RESID 32 (Y): N 121.060 121.060 120.121 0.939 RESID 32 (Y): HA 4.200 4.200 3.929 0.271 RESID 32 (Y): C 177.040 177.040 177.004 0.036 RESID 32 (Y): CA 61.171 61.171 61.015 0.156 RESID 32 (Y): CB 37.840 37.840 38.052 -0.212 RESID 32 (Y): H 7.760 7.760 7.386 0.374 RESID 33 (L): N 120.480 120.480 120.312 0.168 RESID 33 (L): HA 3.950 3.950 4.111 -0.161 RESID 33 (L): C 178.060 178.060 178.727 -0.667 RESID 33 (L): CA 58.780 58.780 58.776 0.004 RESID 33 (L): CB 42.140 42.140 42.050 0.090 RESID 33 (L): H 8.170 8.170 7.702 0.468 RESID 34 (R): N 115.900 115.900 117.675 -1.775 RESID 34 (R): HA 3.690 3.690 3.983 -0.293 RESID 34 (R): C 178.210 178.210 178.679 -0.469 RESID 34 (R): CA 60.381 60.381 59.592 0.789 RESID 34 (R): CB 30.330 30.330 30.009 0.321 RESID 34 (R): H 8.260 8.260 8.150 0.110 RESID 35 (K): N 119.800 119.800 120.503 -0.703 RESID 35 (K): HA 3.960 3.960 3.962 -0.002 RESID 35 (K): CA 59.851 59.851 59.461 0.390 RESID 35 (K): CB 32.610 32.610 32.236 0.374 RESID 35 (K): H 7.460 7.460 7.515 -0.055 RESID 36 (V): N 119.380 119.380 119.430 -0.050 RESID 36 (V): HA 3.500 3.500 3.485 0.015 RESID 36 (V): C 178.790 178.790 177.690 1.100 RESID 36 (V): CA 66.191 66.191 65.468 0.723 RESID 36 (V): CB 31.820 31.820 31.452 0.368 RESID 36 (V): H 8.020 8.020 7.302 0.718 RESID 37 (L): N 116.970 116.970 118.723 -1.753 RESID 37 (L): HA 4.060 4.060 3.959 0.101 RESID 37 (L): C 179.560 179.560 179.324 0.236 RESID 37 (L): CA 57.991 57.991 57.624 0.367 RESID 37 (L): CB 41.010 41.010 41.431 -0.421 RESID 37 (L): H 8.250 8.250 7.579 0.671 RESID 38 (N): N 116.710 116.710 117.577 -0.867 RESID 38 (N): HA 4.580 4.580 4.584 -0.004 RESID 38 (N): C 177.520 177.520 177.040 0.480 RESID 38 (N): CA 55.950 55.950 55.251 0.699 RESID 38 (N): CB 39.090 39.090 38.806 0.284 RESID 38 (N): H 8.120 8.120 8.065 0.055 RESID 39 (E): N 118.700 118.700 118.261 0.439 RESID 39 (E): HA 4.250 4.250 4.194 0.056 RESID 39 (E): C 177.680 177.680 177.979 -0.299 RESID 39 (E): CA 57.801 57.801 57.785 0.016 RESID 39 (E): CB 29.570 29.570 29.703 -0.133 RESID 39 (E): H 7.800 7.800 7.808 -0.008 RESID 40 (L): N 118.760 118.760 118.236 0.524 RESID 40 (L): HA 4.370 4.370 4.182 0.188 RESID 40 (L): C 177.940 177.940 177.705 0.235 RESID 40 (L): CA 55.751 55.751 56.415 -0.664 RESID 40 (L): CB 42.130 42.130 42.720 -0.590 RESID 40 (L): H 7.710 7.710 7.471 0.239 RESID 41 (G): N 106.700 106.700 105.469 1.231 RESID 41 (G): CA 46.100 46.100 44.908 1.192 RESID 41 (G): H 7.780 7.780 7.472 0.308 RESID 42 (D): N 120.920 120.920 124.447 -3.527 RESID 42 (D): HA 4.560 4.560 4.523 0.037 RESID 42 (D): C 176.280 176.280 176.832 -0.552 RESID 42 (D): CA 54.891 54.891 55.724 -0.833 RESID 42 (D): CB 40.410 40.410 40.714 -0.304 RESID 42 (D): H 8.440 8.440 8.696 -0.256 RESID 43 (M): N 118.550 118.550 117.732 0.818 RESID 43 (M): HA 4.380 4.380 4.335 0.045 RESID 43 (M): C 175.810 175.810 176.427 -0.617 RESID 43 (M): CA 56.801 56.801 55.895 0.906 RESID 43 (M): CB 33.140 33.140 32.145 0.994 RESID 43 (M): H 8.180 8.180 7.952 0.228 RESID 44 (M): N 119.050 119.050 119.266 -0.216 RESID 44 (M): HA 4.870 4.870 4.781 0.089 RESID 44 (M): CA 53.170 53.170 50.969 2.201 RESID 44 (M): CB 33.870 33.870 31.667 2.203 RESID 44 (M): H 7.920 7.920 7.450 0.470 RESID 45 (P): HA 4.530 4.530 4.494 0.036 RESID 45 (P): C 177.450 177.450 176.889 0.561 RESID 45 (P): CA 62.751 62.751 62.961 -0.210 RESID 45 (P): CB 32.340 32.340 31.587 0.753 RESID 46 (A): N 126.480 126.480 129.726 -3.246 RESID 46 (A): HA 4.090 4.090 4.090 0.000 RESID 46 (A): CA 55.531 55.531 54.626 0.905 RESID 46 (A): CB 18.870 18.870 18.481 0.389 RESID 46 (A): H 8.660 8.660 8.617 0.043 RESID 47 (D): N 115.320 115.320 118.549 -3.229 RESID 47 (D): HA 4.400 4.400 4.262 0.138 RESID 47 (D): C 179.710 179.710 178.450 1.260 RESID 47 (D): CA 56.701 56.701 58.060 -1.359 RESID 47 (D): CB 39.690 39.690 40.197 -0.507 RESID 47 (D): H 8.840 8.840 8.816 0.024 RESID 48 (E): N 120.590 120.590 119.345 1.245 RESID 48 (E): HA 4.270 4.270 4.107 0.163 RESID 48 (E): C 178.700 178.700 179.063 -0.363 RESID 48 (E): CA 58.521 58.521 59.389 -0.869 RESID 48 (E): CB 29.900 29.900 29.570 0.330 RESID 48 (E): H 7.580 7.580 7.656 -0.076 RESID 49 (I): N 119.990 119.990 119.871 0.119 RESID 49 (I): HA 3.780 3.780 3.926 -0.146 RESID 49 (I): C 177.640 177.640 178.588 -0.948 RESID 49 (I): CA 65.131 65.131 65.073 0.058 RESID 49 (I): CB 37.700 37.700 37.966 -0.266 RESID 49 (I): H 7.690 7.690 7.384 0.306 RESID 50 (E): N 117.290 117.290 119.126 -1.836 RESID 50 (E): HA 3.970 3.970 4.097 -0.127 RESID 50 (E): C 179.400 179.400 179.440 -0.040 RESID 50 (E): CA 59.181 59.181 59.889 -0.708 RESID 50 (E): CB 28.650 28.650 29.006 -0.356 RESID 50 (E): H 8.040 8.040 8.341 -0.301 RESID 51 (E): N 119.160 119.160 118.203 0.957 RESID 51 (E): HA 4.220 4.220 4.028 0.192 RESID 51 (E): C 179.810 179.810 178.780 1.030 RESID 51 (E): CA 59.451 59.451 58.426 1.025 RESID 51 (E): CB 29.310 29.310 29.319 -0.009 RESID 51 (E): H 7.750 7.750 7.678 0.072 RESID 52 (M): N 118.780 118.780 118.564 0.216 RESID 52 (M): HA 4.200 4.200 4.422 -0.222 RESID 52 (M): CA 59.191 59.191 57.512 1.679 RESID 52 (M): CB 33.580 33.580 32.121 1.459 RESID 52 (M): H 7.998 7.998 7.949 0.049 RESID 53 (I): N 120.910 120.910 120.018 0.892 RESID 53 (I): HA 3.530 3.530 3.438 0.092 RESID 53 (I): C 177.086 177.086 177.746 -0.660 RESID 53 (I): CA 66.669 66.669 65.436 1.232 RESID 53 (I): CB 37.680 37.680 37.454 0.226 RESID 53 (I): H 8.420 8.420 8.219 0.201 RESID 54 (Y): N 119.030 119.030 118.560 0.470 RESID 54 (Y): HA 4.300 4.300 4.248 0.052 RESID 54 (Y): C 177.910 177.910 178.104 -0.194 RESID 54 (Y): CA 60.771 60.771 60.058 0.713 RESID 54 (Y): CB 37.550 37.550 37.417 0.133 RESID 54 (Y): H 7.850 7.850 7.798 0.052 RESID 55 (E): N 115.700 115.700 118.188 -2.488 RESID 55 (E): HA 3.900 3.900 4.156 -0.256 RESID 55 (E): C 178.280 178.280 178.296 -0.016 RESID 55 (E): CA 58.391 58.391 58.462 -0.071 RESID 55 (E): CB 29.510 29.510 29.269 0.241 RESID 55 (E): H 7.850 7.850 7.746 0.104 RESID 56 (A): N 119.710 119.710 121.029 -1.319 RESID 56 (A): HA 4.390 4.390 4.255 0.135 RESID 56 (A): C 177.670 177.670 177.491 0.179 RESID 56 (A): CA 53.170 53.170 53.300 -0.130 RESID 56 (A): CB 19.990 19.990 19.841 0.149 RESID 56 (A): H 8.009 8.009 7.641 0.368 RESID 57 (D): N 117.020 117.020 117.723 -0.703 RESID 57 (D): HA 5.340 5.340 5.011 0.329 RESID 57 (D): CA 52.310 52.310 50.546 1.764 RESID 57 (D): CB 40.870 40.870 41.685 -0.816 RESID 57 (D): H 8.020 8.020 7.902 0.118 RESID 58 (P): HA 4.310 4.310 4.795 -0.485 RESID 58 (P): C 178.470 178.470 177.507 0.963 RESID 58 (P): CA 65.331 65.331 64.056 1.275 RESID 58 (P): CB 31.630 31.630 32.530 -0.900 RESID 59 (Q): N 115.810 115.810 116.286 -0.476 RESID 59 (Q): HA 4.510 4.510 4.291 0.219 RESID 59 (Q): C 176.290 176.290 175.435 0.855 RESID 59 (Q): CA 54.881 54.881 55.582 -0.701 RESID 59 (Q): CB 27.580 27.580 28.874 -1.294 RESID 59 (Q): H 8.750 8.750 7.759 0.991 RESID 60 (N): N 118.250 118.250 116.803 1.447 RESID 60 (N): HA 4.400 4.400 4.274 0.126 RESID 60 (N): C 175.330 175.330 174.854 0.476 RESID 60 (N): CA 54.411 54.411 53.579 0.832 RESID 60 (N): CB 36.770 36.770 37.283 -0.513 RESID 60 (N): H 8.350 8.350 8.033 0.317 RESID 61 (S): N 118.650 118.650 115.772 2.878 RESID 61 (S): HA 4.300 4.300 4.388 -0.088 RESID 61 (S): C 176.810 176.810 175.735 1.075 RESID 61 (S): CA 60.881 60.881 59.547 1.334 RESID 61 (S): CB 65.031 65.031 64.114 0.917 RESID 61 (S): H 9.990 9.990 8.107 1.883 RESID 62 (G): N 112.630 112.630 107.841 4.789 RESID 62 (G): C 173.960 173.960 172.893 1.067 RESID 62 (G): CA 45.330 45.330 44.953 0.377 RESID 62 (G): H 10.440 10.440 8.047 2.393 RESID 63 (Y): N 121.250 121.250 119.004 2.246 RESID 63 (Y): HA 5.250 5.250 5.403 -0.153 RESID 63 (Y): C 173.900 173.900 174.680 -0.780 RESID 63 (Y): CA 57.271 57.271 57.334 -0.063 RESID 63 (Y): CB 42.760 42.760 42.214 0.546 RESID 63 (Y): H 8.180 8.180 7.895 0.285 RESID 64 (V): N 115.490 115.490 121.656 -6.166 RESID 64 (V): HA 4.480 4.480 4.414 0.066 RESID 64 (V): C 174.240 174.240 173.901 0.339 RESID 64 (V): CA 60.181 60.181 59.860 0.321 RESID 64 (V): CB 36.590 36.590 35.542 1.048 RESID 64 (V): H 8.930 8.930 8.935 -0.005 RESID 65 (Q): N 128.370 128.370 129.000 -0.630 RESID 65 (Q): HA 4.430 4.430 4.407 0.023 RESID 65 (Q): C 177.110 177.110 176.604 0.506 RESID 65 (Q): CA 55.171 55.171 54.828 0.343 RESID 65 (Q): CB 27.790 27.790 26.431 1.359 RESID 65 (Q): H 8.870 8.870 8.953 -0.083 RESID 66 (Y): N 124.870 124.870 122.423 2.447 RESID 66 (Y): HA 4.010 4.010 3.890 0.120 RESID 66 (Y): C 176.650 176.650 176.840 -0.190 RESID 66 (Y): CA 60.281 60.281 60.654 -0.373 RESID 66 (Y): CB 37.510 37.510 36.997 0.513 RESID 66 (Y): H 7.490 7.490 7.967 -0.477 RESID 67 (E): N 125.080 125.080 119.360 5.720 RESID 67 (E): HA 3.950 3.950 3.937 0.013 RESID 67 (E): C 179.630 179.630 178.554 1.076 RESID 67 (E): CA 60.741 60.741 59.436 1.305 RESID 67 (E): CB 28.910 28.910 29.011 -0.101 RESID 67 (E): H 9.010 9.010 8.238 0.772 RESID 68 (T): N 114.620 114.620 113.859 0.761 RESID 68 (T): HA 4.000 4.000 4.112 -0.112 RESID 68 (T): C 176.510 176.510 176.075 0.435 RESID 68 (T): CA 64.921 64.921 64.649 0.272 RESID 68 (T): CB 68.451 68.451 68.687 -0.236 RESID 68 (T): H 7.550 7.550 7.835 -0.285 RESID 69 (F): N 122.710 122.710 121.733 0.977 RESID 69 (F): HA 4.130 4.130 4.315 -0.185 RESID 69 (F): C 177.160 177.160 176.454 0.706 RESID 69 (F): CA 61.791 61.791 60.782 1.009 RESID 69 (F): CB 40.070 40.070 39.472 0.598 RESID 69 (F): H 7.740 7.740 7.465 0.275 RESID 70 (V): N 116.340 116.340 118.478 -2.138 RESID 70 (V): HA 3.690 3.690 3.377 0.313 RESID 70 (V): C 178.010 178.010 178.144 -0.134 RESID 70 (V): CA 66.391 66.391 66.046 0.345 RESID 70 (V): CB 31.620 31.620 31.154 0.466 RESID 70 (V): H 8.600 8.600 8.412 0.188 RESID 71 (G): N 105.990 105.990 107.895 -1.905 RESID 71 (G): C 174.980 174.980 175.414 -0.434 RESID 71 (G): CA 46.750 46.750 47.180 -0.430 RESID 71 (G): H 7.690 7.690 7.790 -0.100 RESID 72 (M): N 117.740 117.740 119.960 -2.220 RESID 72 (M): HA 4.260 4.260 4.370 -0.110 RESID 72 (M): C 176.400 176.400 178.297 -1.897 RESID 72 (M): CA 56.611 56.611 56.501 0.110 RESID 72 (M): CB 33.000 33.000 32.545 0.455 RESID 72 (M): H 7.450 7.450 7.476 -0.026 RESID 73 (L): N 118.370 118.370 115.496 2.874 RESID 73 (L): HA 4.020 4.020 3.434 0.586 RESID 73 (L): C 176.700 176.700 176.902 -0.202 RESID 73 (L): CA 55.521 55.521 55.772 -0.251 RESID 73 (L): CB 43.100 43.100 39.560 3.540 RESID 73 (L): H 7.380 7.380 7.318 0.062 RESID 74 (F): N 117.280 117.280 117.465 -0.185 RESID 74 (F): HA 4.490 4.490 4.438 0.052 RESID 74 (F): C 175.380 175.380 176.466 -1.086 RESID 74 (F): CA 57.381 57.381 59.372 -1.991 RESID 74 (F): CB 38.410 38.410 39.937 -1.527 RESID 74 (F): H 7.830 7.830 7.485 0.345 RESID 75 (L): N 120.310 120.310 119.622 0.688 RESID 75 (L): HA 4.150 4.150 4.230 -0.080 RESID 75 (L): C 176.640 176.640 178.089 -1.449 RESID 75 (L): CA 55.451 55.451 55.891 -0.440 RESID 75 (L): CB 41.790 41.790 41.180 0.610 RESID 75 (L): H 7.270 7.270 7.360 -0.090 RESID 76 (W): N 119.350 119.350 119.267 0.083 RESID 76 (W): HA 4.810 4.810 4.486 0.324 RESID 76 (W): C 175.050 175.050 176.716 -1.666 RESID 76 (W): CA 57.081 57.081 57.392 -0.311 RESID 76 (W): CB 29.700 29.700 28.422 1.278 RESID 76 (W): H 7.870 7.870 7.566 0.304 N HA C CA CB H RESID 4 (M): -1.594 0.073 ----- 0.549 0.093 -0.232 RESID 5 (N): -0.854 ----- ----- 0.171 -0.090 0.114 RESID 6 (H): ----- 0.093 -0.274 0.296 1.703 ----- RESID 7 (I): -0.989 -0.308 0.529 2.312 2.642 0.318 RESID 8 (N): -6.310 0.054 1.067 0.533 1.495 -0.295 RESID 9 (T): -5.631 -0.119 1.141 0.223 -0.428 0.193 RESID 10 (K): -3.677 -0.375 -0.129 1.901 -0.462 -0.265 RESID 11 (A): -3.454 -0.118 1.108 0.280 0.166 -0.113 RESID 12 (Q): -0.650 -0.152 0.145 -0.148 1.067 -0.766 RESID 13 (V): 1.318 -0.184 -0.576 0.938 -0.373 0.759 RESID 14 (I): 0.222 -0.113 -0.216 0.589 -0.580 0.961 RESID 15 (E): -1.135 -0.065 -0.443 0.257 -0.044 -0.336 RESID 16 (A): -1.822 0.006 1.196 -0.089 -0.308 -0.259 RESID 17 (F): -0.061 0.146 -0.017 -1.862 -0.203 -0.005 RESID 18 (K): 0.146 -0.232 0.384 1.367 0.720 0.710 RESID 19 (V): -2.175 -0.096 -0.742 -0.482 0.616 -0.110 RESID 20 (F): -1.162 0.268 -0.859 -1.317 0.681 -0.114 RESID 21 (D): 1.436 0.485 0.359 -0.380 0.113 -0.320 RESID 22 (R): 1.651 0.082 0.414 0.109 0.134 0.545 RESID 23 (D): 0.157 0.321 0.009 -0.039 0.247 0.493 RESID 24 (G): 2.286 ----- 0.500 1.492 ----- 0.066 RESID 25 (N): 1.200 0.356 0.057 -0.371 0.124 1.058 RESID 26 (G): 3.526 ----- 0.331 0.755 ----- 1.701 RESID 27 (Y): 2.398 0.916 2.654 0.992 0.547 0.826 RESID 28 (V): -3.300 0.158 0.052 -0.355 1.020 -0.143 RESID 29 (T): 0.022 0.143 0.279 -0.846 0.436 -0.957 RESID 30 (V): -2.123 -0.168 0.730 0.732 -0.686 -0.038 RESID 31 (D): -2.623 0.065 0.853 -0.277 -0.106 -0.314 RESID 32 (Y): 0.939 0.271 0.036 0.156 -0.212 0.374 RESID 33 (L): 0.168 -0.161 -0.667 0.004 0.090 0.468 RESID 34 (R): -1.775 -0.293 -0.469 0.789 0.321 0.110 RESID 35 (K): -0.703 -0.002 ----- 0.390 0.374 -0.055 RESID 36 (V): -0.050 0.015 1.100 0.723 0.368 0.718 RESID 37 (L): -1.753 0.101 0.236 0.367 -0.421 0.671 RESID 38 (N): -0.867 -0.004 0.480 0.699 0.284 0.055 RESID 39 (E): 0.439 0.056 -0.299 0.016 -0.133 -0.008 RESID 40 (L): 0.524 0.188 0.235 -0.664 -0.590 0.239 RESID 41 (G): 1.231 ----- ----- 1.192 ----- 0.308 RESID 42 (D): -3.527 0.037 -0.552 -0.833 -0.304 -0.256 RESID 43 (M): 0.818 0.045 -0.617 0.906 0.994 0.228 RESID 44 (M): -0.216 0.089 ----- 2.201 2.203 0.470 RESID 45 (P): ----- 0.036 0.561 -0.210 0.753 ----- RESID 46 (A): -3.246 0.000 ----- 0.905 0.389 0.043 RESID 47 (D): -3.229 0.138 1.260 -1.359 -0.507 0.024 RESID 48 (E): 1.245 0.163 -0.363 -0.869 0.330 -0.076 RESID 49 (I): 0.119 -0.146 -0.948 0.058 -0.266 0.306 RESID 50 (E): -1.836 -0.127 -0.040 -0.708 -0.356 -0.301 RESID 51 (E): 0.957 0.192 1.030 1.025 -0.009 0.072 RESID 52 (M): 0.216 -0.222 ----- 1.679 1.459 0.049 RESID 53 (I): 0.892 0.092 -0.660 1.232 0.226 0.201 RESID 54 (Y): 0.470 0.052 -0.194 0.713 0.133 0.052 RESID 55 (E): -2.488 -0.256 -0.016 -0.071 0.241 0.104 RESID 56 (A): -1.319 0.135 0.179 -0.130 0.149 0.368 RESID 57 (D): -0.703 0.329 ----- 1.764 -0.816 0.118 RESID 58 (P): ----- -0.485 0.963 1.275 -0.900 ----- RESID 59 (Q): -0.476 0.219 0.855 -0.701 -1.294 0.991 RESID 60 (N): 1.447 0.126 0.476 0.832 -0.513 0.317 RESID 61 (S): 2.878 -0.088 1.075 1.334 0.917 1.883 RESID 62 (G): 4.789 ----- 1.067 0.377 ----- 2.393 RESID 63 (Y): 2.246 -0.153 -0.780 -0.063 0.546 0.285 RESID 64 (V): -6.166 0.066 0.339 0.321 1.048 -0.005 RESID 65 (Q): -0.630 0.023 0.506 0.343 1.359 -0.083 RESID 66 (Y): 2.447 0.120 -0.190 -0.373 0.513 -0.477 RESID 67 (E): 5.720 0.013 1.076 1.305 -0.101 0.772 RESID 68 (T): 0.761 -0.112 0.435 0.272 -0.236 -0.285 RESID 69 (F): 0.977 -0.185 0.706 1.009 0.598 0.275 RESID 70 (V): -2.138 0.313 -0.134 0.345 0.466 0.188 RESID 71 (G): -1.905 ----- -0.434 -0.430 ----- -0.100 RESID 72 (M): -2.220 -0.110 -1.897 0.110 0.455 -0.026 RESID 73 (L): 2.874 0.586 -0.202 -0.251 3.540 0.062 RESID 74 (F): -0.185 0.052 -1.086 -1.991 -1.527 0.345 RESID 75 (L): 0.688 -0.080 -1.449 -0.440 0.610 -0.090 RESID 76 (W): 0.083 0.324 -1.666 -0.311 1.278 0.304 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 70 Average Difference: 0.367 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 77 Average Difference: -0.050 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 65 Average Difference: -0.131 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 74 Average Difference: -0.270 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 69 Average Difference: -0.300 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 70 Average Difference: -0.207 +/- 0.545 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.287 -1.217 RESID 3 (H): CB 31.760 31.760 30.358 1.402 RESID 4 (M): N 120.140 120.140 121.598 -1.458 RESID 4 (M): HA 4.390 4.390 4.218 0.172 RESID 4 (M): CA 55.160 55.160 55.111 0.049 RESID 4 (M): CB 32.400 32.400 31.251 1.149 RESID 4 (M): H 8.380 8.380 8.171 0.209 RESID 5 (N): N 119.370 119.370 122.787 -3.417 RESID 5 (N): CA 53.670 53.670 52.599 1.071 RESID 5 (N): CB 38.690 38.690 38.180 0.510 RESID 5 (N): H 8.360 8.360 7.968 0.392 RESID 6 (H): HA 4.700 4.700 4.549 0.151 RESID 6 (H): C 174.900 174.900 175.555 -0.655 RESID 6 (H): CA 56.100 56.100 56.526 -0.426 RESID 6 (H): CB 29.920 29.920 29.677 0.243 RESID 7 (I): N 121.430 121.430 124.494 -3.064 RESID 7 (I): HA 4.080 4.080 3.858 0.222 RESID 7 (I): C 175.940 175.940 176.364 -0.424 RESID 7 (I): CA 61.711 61.711 62.252 -0.541 RESID 7 (I): CB 38.560 38.560 38.249 0.311 RESID 7 (I): H 8.090 8.090 8.481 -0.391 RESID 8 (N): N 121.280 121.280 112.973 8.307 RESID 8 (N): HA 4.880 4.880 4.474 0.406 RESID 8 (N): C 175.360 175.360 174.930 0.430 RESID 8 (N): CA 53.630 53.630 54.452 -0.821 RESID 8 (N): CB 39.590 39.590 37.408 2.182 RESID 8 (N): H 8.520 8.520 8.623 -0.103 RESID 9 (T): N 112.710 112.710 114.676 -1.966 RESID 9 (T): HA 4.370 4.370 4.389 -0.019 RESID 9 (T): C 174.690 174.690 175.747 -1.057 RESID 9 (T): CA 62.100 62.100 61.486 0.614 RESID 9 (T): CB 71.021 71.021 70.391 0.630 RESID 9 (T): H 8.020 8.020 7.548 0.472 RESID 10 (K): N 122.130 122.130 125.436 -3.306 RESID 10 (K): HA 3.260 3.260 3.529 -0.269 RESID 10 (K): C 177.710 177.710 177.402 0.308 RESID 10 (K): CA 60.200 60.200 58.541 1.659 RESID 10 (K): CB 32.070 32.070 31.300 0.770 RESID 10 (K): H 8.390 8.390 8.706 -0.316 RESID 11 (A): N 118.760 118.760 122.027 -3.267 RESID 11 (A): HA 4.040 4.040 4.060 -0.020 RESID 11 (A): C 180.540 180.540 179.679 0.861 RESID 11 (A): CA 54.991 54.991 54.829 0.162 RESID 11 (A): CB 18.050 18.050 18.202 -0.152 RESID 11 (A): H 8.120 8.120 7.693 0.427 RESID 12 (Q): N 116.840 116.840 117.987 -1.147 RESID 12 (Q): HA 4.040 4.040 4.187 -0.147 RESID 12 (Q): C 178.940 178.940 178.469 0.471 RESID 12 (Q): CA 58.561 58.561 58.614 -0.053 RESID 12 (Q): CB 29.120 29.120 28.776 0.344 RESID 12 (Q): H 7.700 7.700 7.557 0.143 RESID 13 (V): N 121.610 121.610 120.035 1.575 RESID 13 (V): HA 3.460 3.460 3.668 -0.208 RESID 13 (V): C 176.920 176.920 177.500 -0.580 RESID 13 (V): CA 66.491 66.491 65.307 1.184 RESID 13 (V): CB 31.310 31.310 31.747 -0.437 RESID 13 (V): H 7.990 7.990 7.256 0.734 RESID 14 (I): N 118.850 118.850 120.141 -1.291 RESID 14 (I): HA 3.800 3.800 3.875 -0.075 RESID 14 (I): C 178.130 178.130 178.105 0.025 RESID 14 (I): CA 65.410 65.410 65.396 0.014 RESID 14 (I): CB 37.170 37.170 37.950 -0.780 RESID 14 (I): H 8.220 8.220 7.477 0.743 RESID 15 (E): N 118.090 118.090 119.261 -1.171 RESID 15 (E): HA 3.960 3.960 3.979 -0.019 RESID 15 (E): C 178.310 178.310 178.773 -0.463 RESID 15 (E): CA 59.340 59.340 59.506 -0.166 RESID 15 (E): CB 29.260 29.260 29.297 -0.037 RESID 15 (E): H 7.940 7.940 8.233 -0.293 RESID 16 (A): N 120.860 120.860 121.855 -0.995 RESID 16 (A): HA 4.130 4.130 4.120 0.010 RESID 16 (A): C 180.840 180.840 179.732 1.108 RESID 16 (A): CA 54.801 54.801 55.076 -0.275 RESID 16 (A): CB 17.790 17.790 18.153 -0.363 RESID 16 (A): H 7.560 7.560 7.845 -0.285 RESID 17 (F): N 116.830 116.830 117.118 -0.288 RESID 17 (F): HA 4.390 4.390 4.161 0.229 RESID 17 (F): C 177.550 177.550 177.522 0.028 RESID 17 (F): CA 59.931 59.931 61.721 -1.790 RESID 17 (F): CB 37.890 37.890 38.157 -0.267 RESID 17 (F): H 7.730 7.730 7.490 0.240 RESID 18 (K): N 119.360 119.360 119.213 0.147 RESID 18 (K): HA 3.970 3.970 4.136 -0.166 RESID 18 (K): C 178.860 178.860 178.065 0.795 RESID 18 (K): CA 59.631 59.631 59.225 0.406 RESID 18 (K): CB 32.460 32.460 32.449 0.011 RESID 18 (K): H 8.290 8.290 7.402 0.888 RESID 19 (V): N 116.479 116.479 117.709 -1.230 RESID 19 (V): HA 3.650 3.650 3.722 -0.072 RESID 19 (V): C 177.020 177.020 176.806 0.214 RESID 19 (V): CA 65.051 65.051 65.015 0.036 RESID 19 (V): CB 31.990 31.990 32.005 -0.015 RESID 19 (V): H 7.400 7.400 7.792 -0.392 RESID 20 (F): N 118.120 118.120 118.735 -0.615 RESID 20 (F): HA 4.330 4.330 4.086 0.244 RESID 20 (F): C 175.750 175.750 175.808 -0.058 RESID 20 (F): CA 58.791 58.791 59.438 -0.647 RESID 20 (F): CB 39.980 39.980 39.414 0.566 RESID 20 (F): H 7.260 7.260 7.240 0.020 RESID 21 (D): N 120.640 120.640 118.882 1.758 RESID 21 (D): HA 5.130 5.130 4.403 0.727 RESID 21 (D): C 176.520 176.520 176.293 0.227 RESID 21 (D): CA 52.540 52.540 53.795 -1.255 RESID 21 (D): CB 39.980 39.980 40.138 -0.158 RESID 21 (D): H 7.910 7.910 8.101 -0.191 RESID 22 (R): N 124.740 124.740 123.243 1.497 RESID 22 (R): HA 4.130 4.130 4.295 -0.165 RESID 22 (R): C 177.980 177.980 176.502 1.478 RESID 22 (R): CA 58.431 58.431 56.513 1.918 RESID 22 (R): CB 30.390 30.390 30.162 0.228 RESID 22 (R): H 8.120 8.120 7.713 0.407 RESID 23 (D): N 116.400 116.400 119.815 -3.415 RESID 23 (D): HA 4.750 4.750 4.563 0.187 RESID 23 (D): C 176.750 176.750 176.272 0.478 RESID 23 (D): CA 54.721 54.721 54.456 0.265 RESID 23 (D): CB 41.220 41.220 40.897 0.323 RESID 23 (D): H 8.670 8.670 7.732 0.938 RESID 24 (G): N 110.310 110.310 106.984 3.326 RESID 24 (G): C 175.410 175.410 174.628 0.782 RESID 24 (G): CA 47.064 47.064 45.405 1.659 RESID 24 (G): H 8.000 8.000 8.527 -0.527 RESID 25 (N): N 118.870 118.870 118.868 0.002 RESID 25 (N): HA 4.860 4.860 4.595 0.265 RESID 25 (N): C 176.610 176.610 176.186 0.424 RESID 25 (N): CA 53.150 53.150 52.932 0.218 RESID 25 (N): CB 39.430 39.430 38.525 0.905 RESID 25 (N): H 9.250 9.250 8.319 0.931 RESID 26 (G): N 110.130 110.130 109.058 1.072 RESID 26 (G): C 173.300 173.300 173.647 -0.347 RESID 26 (G): CA 45.590 45.590 46.163 -0.574 RESID 26 (G): H 10.110 10.110 8.541 1.569 RESID 27 (Y): N 118.030 118.030 119.313 -1.283 RESID 27 (Y): HA 5.650 5.650 5.724 -0.074 RESID 27 (Y): C 176.130 176.130 173.888 2.242 RESID 27 (Y): CA 57.291 57.291 56.000 1.291 RESID 27 (Y): CB 41.490 41.490 40.616 0.874 RESID 27 (Y): H 8.010 8.010 7.382 0.628 RESID 28 (V): N 111.260 111.260 119.082 -7.822 RESID 28 (V): HA 5.140 5.140 4.691 0.449 RESID 28 (V): C 175.330 175.330 176.241 -0.911 RESID 28 (V): CA 59.091 59.091 60.601 -1.510 RESID 28 (V): CB 36.340 36.340 36.190 0.150 RESID 28 (V): H 8.810 8.810 8.949 -0.139 RESID 29 (T): N 111.560 111.560 114.800 -3.240 RESID 29 (T): HA 4.680 4.680 4.706 -0.026 RESID 29 (T): C 176.260 176.260 175.803 0.457 RESID 29 (T): CA 60.761 60.761 61.712 -0.952 RESID 29 (T): CB 69.981 69.981 69.835 0.146 RESID 29 (T): H 7.450 7.450 8.339 -0.889 RESID 30 (V): N 119.990 119.990 120.509 -0.519 RESID 30 (V): HA 3.560 3.560 3.803 -0.243 RESID 30 (V): C 177.080 177.080 176.671 0.409 RESID 30 (V): CA 65.941 65.941 64.861 1.080 RESID 30 (V): CB 31.400 31.400 31.675 -0.275 RESID 30 (V): H 7.990 7.990 7.947 0.043 RESID 31 (D): N 117.730 117.730 120.824 -3.094 RESID 31 (D): HA 4.320 4.320 4.304 0.016 RESID 31 (D): C 178.650 178.650 177.725 0.925 RESID 31 (D): CA 57.411 57.411 57.413 -0.003 RESID 31 (D): CB 40.710 40.710 40.804 -0.094 RESID 31 (D): H 8.060 8.060 8.483 -0.423 RESID 32 (Y): N 121.060 121.060 119.705 1.355 RESID 32 (Y): HA 4.200 4.200 4.137 0.063 RESID 32 (Y): C 177.040 177.040 176.938 0.102 RESID 32 (Y): CA 61.171 61.171 60.227 0.944 RESID 32 (Y): CB 37.840 37.840 38.318 -0.478 RESID 32 (Y): H 7.760 7.760 7.481 0.279 RESID 33 (L): N 120.480 120.480 121.262 -0.782 RESID 33 (L): HA 3.950 3.950 4.179 -0.229 RESID 33 (L): C 178.060 178.060 178.737 -0.677 RESID 33 (L): CA 58.780 58.780 58.599 0.181 RESID 33 (L): CB 42.140 42.140 42.052 0.088 RESID 33 (L): H 8.170 8.170 7.716 0.454 RESID 34 (R): N 115.900 115.900 117.534 -1.634 RESID 34 (R): HA 3.690 3.690 3.954 -0.264 RESID 34 (R): C 178.210 178.210 178.391 -0.181 RESID 34 (R): CA 60.381 60.381 59.566 0.816 RESID 34 (R): CB 30.330 30.330 30.044 0.286 RESID 34 (R): H 8.260 8.260 7.966 0.294 RESID 35 (K): N 119.800 119.800 119.976 -0.176 RESID 35 (K): HA 3.960 3.960 3.899 0.061 RESID 35 (K): CA 59.851 59.851 59.555 0.296 RESID 35 (K): CB 32.610 32.610 32.069 0.541 RESID 35 (K): H 7.460 7.460 7.260 0.200 RESID 36 (V): N 119.380 119.380 118.190 1.190 RESID 36 (V): HA 3.500 3.500 3.647 -0.147 RESID 36 (V): C 178.790 178.790 177.106 1.684 RESID 36 (V): CA 66.191 66.191 64.653 1.538 RESID 36 (V): CB 31.820 31.820 31.200 0.620 RESID 36 (V): H 8.020 8.020 7.272 0.748 RESID 37 (L): N 116.970 116.970 118.751 -1.781 RESID 37 (L): HA 4.060 4.060 4.172 -0.112 RESID 37 (L): C 179.560 179.560 178.011 1.549 RESID 37 (L): CA 57.991 57.991 56.504 1.487 RESID 37 (L): CB 41.010 41.010 41.269 -0.259 RESID 37 (L): H 8.250 8.250 7.429 0.821 RESID 38 (N): N 116.710 116.710 118.188 -1.478 RESID 38 (N): HA 4.580 4.580 4.440 0.140 RESID 38 (N): C 177.520 177.520 176.638 0.882 RESID 38 (N): CA 55.950 55.950 56.056 -0.106 RESID 38 (N): CB 39.090 39.090 39.285 -0.195 RESID 38 (N): H 8.120 8.120 8.074 0.046 RESID 39 (E): N 118.700 118.700 118.902 -0.202 RESID 39 (E): HA 4.250 4.250 4.154 0.096 RESID 39 (E): C 177.680 177.680 178.541 -0.861 RESID 39 (E): CA 57.801 57.801 58.382 -0.581 RESID 39 (E): CB 29.570 29.570 29.523 0.047 RESID 39 (E): H 7.800 7.800 7.519 0.281 RESID 40 (L): N 118.760 118.760 118.649 0.111 RESID 40 (L): HA 4.370 4.370 4.358 0.012 RESID 40 (L): C 177.940 177.940 178.449 -0.509 RESID 40 (L): CA 55.751 55.751 55.493 0.258 RESID 40 (L): CB 42.130 42.130 42.434 -0.304 RESID 40 (L): H 7.710 7.710 7.562 0.148 RESID 41 (G): N 106.700 106.700 106.453 0.247 RESID 41 (G): CA 46.100 46.100 44.560 1.540 RESID 41 (G): H 7.780 7.780 7.632 0.148 RESID 42 (D): N 120.920 120.920 124.599 -3.679 RESID 42 (D): HA 4.560 4.560 4.507 0.053 RESID 42 (D): C 176.280 176.280 177.600 -1.320 RESID 42 (D): CA 54.891 54.891 56.080 -1.189 RESID 42 (D): CB 40.410 40.410 41.865 -1.455 RESID 42 (D): H 8.440 8.440 7.855 0.585 RESID 43 (M): N 118.550 118.550 117.643 0.907 RESID 43 (M): HA 4.380 4.380 4.480 -0.100 RESID 43 (M): C 175.810 175.810 176.156 -0.346 RESID 43 (M): CA 56.801 56.801 56.294 0.507 RESID 43 (M): CB 33.140 33.140 32.541 0.599 RESID 43 (M): H 8.180 8.180 8.200 -0.020 RESID 44 (M): N 119.050 119.050 121.589 -2.539 RESID 44 (M): HA 4.870 4.870 4.846 0.024 RESID 44 (M): CA 53.170 53.170 51.584 1.586 RESID 44 (M): CB 33.870 33.870 31.756 2.114 RESID 44 (M): H 7.920 7.920 7.630 0.290 RESID 45 (P): HA 4.530 4.530 4.485 0.045 RESID 45 (P): C 177.450 177.450 176.814 0.636 RESID 45 (P): CA 62.751 62.751 62.886 -0.135 RESID 45 (P): CB 32.340 32.340 32.149 0.191 RESID 46 (A): N 126.480 126.480 128.465 -1.985 RESID 46 (A): HA 4.090 4.090 4.091 -0.001 RESID 46 (A): CA 55.531 55.531 54.117 1.415 RESID 46 (A): CB 18.870 18.870 18.500 0.370 RESID 46 (A): H 8.660 8.660 8.755 -0.095 RESID 47 (D): N 115.320 115.320 119.052 -3.732 RESID 47 (D): HA 4.400 4.400 4.286 0.114 RESID 47 (D): C 179.710 179.710 178.614 1.096 RESID 47 (D): CA 56.701 56.701 58.256 -1.555 RESID 47 (D): CB 39.690 39.690 40.351 -0.661 RESID 47 (D): H 8.840 8.840 8.730 0.110 RESID 48 (E): N 120.590 120.590 119.087 1.503 RESID 48 (E): HA 4.270 4.270 4.021 0.249 RESID 48 (E): C 178.700 178.700 178.874 -0.174 RESID 48 (E): CA 58.521 58.521 59.450 -0.930 RESID 48 (E): CB 29.900 29.900 29.263 0.637 RESID 48 (E): H 7.580 7.580 7.797 -0.217 RESID 49 (I): N 119.990 119.990 119.991 -0.001 RESID 49 (I): HA 3.780 3.780 4.004 -0.224 RESID 49 (I): C 177.640 177.640 178.585 -0.945 RESID 49 (I): CA 65.131 65.131 65.393 -0.262 RESID 49 (I): CB 37.700 37.700 37.932 -0.232 RESID 49 (I): H 7.690 7.690 7.917 -0.227 RESID 50 (E): N 117.290 117.290 119.376 -2.086 RESID 50 (E): HA 3.970 3.970 4.205 -0.235 RESID 50 (E): C 179.400 179.400 179.566 -0.166 RESID 50 (E): CA 59.181 59.181 59.607 -0.426 RESID 50 (E): CB 28.650 28.650 29.018 -0.368 RESID 50 (E): H 8.040 8.040 8.245 -0.205 RESID 51 (E): N 119.160 119.160 119.630 -0.470 RESID 51 (E): HA 4.220 4.220 4.126 0.094 RESID 51 (E): C 179.810 179.810 179.434 0.376 RESID 51 (E): CA 59.451 59.451 58.865 0.586 RESID 51 (E): CB 29.310 29.310 29.188 0.122 RESID 51 (E): H 7.750 7.750 8.047 -0.297 RESID 52 (M): N 118.780 118.780 117.563 1.217 RESID 52 (M): HA 4.200 4.200 4.419 -0.219 RESID 52 (M): CA 59.191 59.191 57.070 2.121 RESID 52 (M): CB 33.580 33.580 32.232 1.348 RESID 52 (M): H 7.998 7.998 8.121 -0.123 RESID 53 (I): N 120.910 120.910 120.557 0.353 RESID 53 (I): HA 3.530 3.530 3.217 0.313 RESID 53 (I): C 177.086 177.086 177.971 -0.885 RESID 53 (I): CA 66.669 66.669 65.376 1.293 RESID 53 (I): CB 37.680 37.680 37.784 -0.104 RESID 53 (I): H 8.420 8.420 8.252 0.168 RESID 54 (Y): N 119.030 119.030 117.596 1.434 RESID 54 (Y): HA 4.300 4.300 4.538 -0.238 RESID 54 (Y): C 177.910 177.910 177.823 0.087 RESID 54 (Y): CA 60.771 60.771 59.863 0.908 RESID 54 (Y): CB 37.550 37.550 37.533 0.017 RESID 54 (Y): H 7.850 7.850 8.253 -0.403 RESID 55 (E): N 115.700 115.700 118.844 -3.144 RESID 55 (E): HA 3.900 3.900 4.316 -0.416 RESID 55 (E): C 178.280 178.280 177.131 1.149 RESID 55 (E): CA 58.391 58.391 57.366 1.025 RESID 55 (E): CB 29.510 29.510 29.780 -0.270 RESID 55 (E): H 7.850 7.850 7.845 0.005 RESID 56 (A): N 119.710 119.710 121.600 -1.890 RESID 56 (A): HA 4.390 4.390 4.250 0.140 RESID 56 (A): C 177.670 177.670 176.345 1.325 RESID 56 (A): CA 53.170 53.170 53.214 -0.044 RESID 56 (A): CB 19.990 19.990 19.794 0.196 RESID 56 (A): H 8.009 8.009 7.664 0.345 RESID 57 (D): N 117.020 117.020 116.863 0.157 RESID 57 (D): HA 5.340 5.340 5.033 0.307 RESID 57 (D): CA 52.310 52.310 51.469 0.841 RESID 57 (D): CB 40.870 40.870 41.616 -0.746 RESID 57 (D): H 8.020 8.020 7.935 0.085 RESID 58 (P): HA 4.310 4.310 4.782 -0.472 RESID 58 (P): C 178.470 178.470 177.531 0.939 RESID 58 (P): CA 65.331 65.331 64.058 1.273 RESID 58 (P): CB 31.630 31.630 32.235 -0.605 RESID 59 (Q): N 115.810 115.810 117.576 -1.766 RESID 59 (Q): HA 4.510 4.510 4.240 0.270 RESID 59 (Q): C 176.290 176.290 175.964 0.326 RESID 59 (Q): CA 54.881 54.881 55.224 -0.343 RESID 59 (Q): CB 27.580 27.580 28.754 -1.174 RESID 59 (Q): H 8.750 8.750 8.177 0.573 RESID 60 (N): N 118.250 118.250 117.436 0.814 RESID 60 (N): HA 4.400 4.400 4.474 -0.074 RESID 60 (N): C 175.330 175.330 174.638 0.692 RESID 60 (N): CA 54.411 54.411 53.623 0.788 RESID 60 (N): CB 36.770 36.770 36.852 -0.082 RESID 60 (N): H 8.350 8.350 7.894 0.456 RESID 61 (S): N 118.650 118.650 115.751 2.899 RESID 61 (S): HA 4.300 4.300 4.474 -0.174 RESID 61 (S): C 176.810 176.810 174.893 1.917 RESID 61 (S): CA 60.881 60.881 58.645 2.236 RESID 61 (S): CB 65.031 65.031 64.180 0.851 RESID 61 (S): H 9.990 9.990 8.155 1.835 RESID 62 (G): N 112.630 112.630 109.613 3.017 RESID 62 (G): C 173.960 173.960 173.201 0.759 RESID 62 (G): CA 45.330 45.330 45.471 -0.141 RESID 62 (G): H 10.440 10.440 8.114 2.326 RESID 63 (Y): N 121.250 121.250 119.844 1.406 RESID 63 (Y): HA 5.250 5.250 5.125 0.125 RESID 63 (Y): C 173.900 173.900 173.755 0.145 RESID 63 (Y): CA 57.271 57.271 56.106 1.165 RESID 63 (Y): CB 42.760 42.760 39.064 3.696 RESID 63 (Y): H 8.180 8.180 7.499 0.681 RESID 64 (V): N 115.490 115.490 121.631 -6.141 RESID 64 (V): HA 4.480 4.480 4.397 0.083 RESID 64 (V): C 174.240 174.240 174.470 -0.230 RESID 64 (V): CA 60.181 60.181 59.596 0.585 RESID 64 (V): CB 36.590 36.590 35.444 1.146 RESID 64 (V): H 8.930 8.930 8.145 0.785 RESID 65 (Q): N 128.370 128.370 129.376 -1.006 RESID 65 (Q): HA 4.430 4.430 4.301 0.130 RESID 65 (Q): C 177.110 177.110 176.556 0.554 RESID 65 (Q): CA 55.171 55.171 55.370 -0.199 RESID 65 (Q): CB 27.790 27.790 27.770 0.020 RESID 65 (Q): H 8.870 8.870 8.510 0.360 RESID 66 (Y): N 124.870 124.870 124.708 0.162 RESID 66 (Y): HA 4.010 4.010 3.924 0.086 RESID 66 (Y): C 176.650 176.650 177.273 -0.623 RESID 66 (Y): CA 60.281 60.281 60.814 -0.533 RESID 66 (Y): CB 37.510 37.510 36.956 0.554 RESID 66 (Y): H 7.490 7.490 8.369 -0.879 RESID 67 (E): N 125.080 125.080 118.595 6.485 RESID 67 (E): HA 3.950 3.950 3.874 0.076 RESID 67 (E): C 179.630 179.630 178.187 1.443 RESID 67 (E): CA 60.741 60.741 59.532 1.209 RESID 67 (E): CB 28.910 28.910 28.905 0.005 RESID 67 (E): H 9.010 9.010 8.058 0.952 RESID 68 (T): N 114.620 114.620 115.601 -0.981 RESID 68 (T): HA 4.000 4.000 3.988 0.012 RESID 68 (T): C 176.510 176.510 176.364 0.146 RESID 68 (T): CA 64.921 64.921 66.522 -1.601 RESID 68 (T): CB 68.451 68.451 68.520 -0.070 RESID 68 (T): H 7.550 7.550 7.298 0.252 RESID 69 (F): N 122.710 122.710 122.732 -0.022 RESID 69 (F): HA 4.130 4.130 4.161 -0.031 RESID 69 (F): C 177.160 177.160 176.701 0.459 RESID 69 (F): CA 61.791 61.791 61.162 0.629 RESID 69 (F): CB 40.070 40.070 38.949 1.121 RESID 69 (F): H 7.740 7.740 7.966 -0.226 RESID 70 (V): N 116.340 116.340 117.526 -1.186 RESID 70 (V): HA 3.690 3.690 3.361 0.329 RESID 70 (V): C 178.010 178.010 178.212 -0.202 RESID 70 (V): CA 66.391 66.391 66.178 0.213 RESID 70 (V): CB 31.620 31.620 31.208 0.412 RESID 70 (V): H 8.600 8.600 8.448 0.152 RESID 71 (G): N 105.990 105.990 107.981 -1.991 RESID 71 (G): C 174.980 174.980 175.280 -0.300 RESID 71 (G): CA 46.750 46.750 47.075 -0.325 RESID 71 (G): H 7.690 7.690 7.714 -0.024 RESID 72 (M): N 117.740 117.740 118.612 -0.872 RESID 72 (M): HA 4.260 4.260 4.293 -0.033 RESID 72 (M): C 176.400 176.400 177.098 -0.698 RESID 72 (M): CA 56.611 56.611 57.647 -1.036 RESID 72 (M): CB 33.000 33.000 32.944 0.056 RESID 72 (M): H 7.450 7.450 7.606 -0.156 RESID 73 (L): N 118.370 118.370 116.598 1.772 RESID 73 (L): HA 4.020 4.020 2.851 1.169 RESID 73 (L): C 176.700 176.700 177.525 -0.825 RESID 73 (L): CA 55.521 55.521 55.884 -0.363 RESID 73 (L): CB 43.100 43.100 41.623 1.477 RESID 73 (L): H 7.380 7.380 7.405 -0.025 RESID 74 (F): N 117.280 117.280 117.210 0.070 RESID 74 (F): HA 4.490 4.490 4.289 0.201 RESID 74 (F): C 175.380 175.380 175.557 -0.177 RESID 74 (F): CA 57.381 57.381 59.754 -2.373 RESID 74 (F): CB 38.410 38.410 38.608 -0.198 RESID 74 (F): H 7.830 7.830 7.706 0.124 RESID 75 (L): N 120.310 120.310 119.074 1.236 RESID 75 (L): HA 4.150 4.150 4.410 -0.260 RESID 75 (L): C 176.640 176.640 177.015 -0.375 RESID 75 (L): CA 55.451 55.451 54.358 1.093 RESID 75 (L): CB 41.790 41.790 41.250 0.540 RESID 75 (L): H 7.270 7.270 7.218 0.052 RESID 76 (W): N 119.350 119.350 120.869 -1.519 RESID 76 (W): HA 4.810 4.810 4.614 0.196 RESID 76 (W): C 175.050 175.050 176.373 -1.323 RESID 76 (W): CA 57.081 57.081 55.433 1.648 RESID 76 (W): CB 29.700 29.700 26.783 2.917 RESID 76 (W): H 7.870 7.870 7.386 0.484 N HA C CA CB H RESID 4 (M): -1.458 0.172 ----- 0.049 1.149 0.209 RESID 5 (N): -3.417 ----- ----- 1.071 0.510 0.392 RESID 6 (H): ----- 0.151 -0.655 -0.426 0.243 ----- RESID 7 (I): -3.064 0.222 -0.424 -0.541 0.311 -0.391 RESID 8 (N): 8.307 0.406 0.430 -0.821 2.182 -0.103 RESID 9 (T): -1.966 -0.019 -1.057 0.614 0.630 0.472 RESID 10 (K): -3.306 -0.269 0.308 1.659 0.770 -0.316 RESID 11 (A): -3.267 -0.020 0.861 0.162 -0.152 0.427 RESID 12 (Q): -1.147 -0.147 0.471 -0.053 0.344 0.143 RESID 13 (V): 1.575 -0.208 -0.580 1.184 -0.437 0.734 RESID 14 (I): -1.291 -0.075 0.025 0.014 -0.780 0.743 RESID 15 (E): -1.171 -0.019 -0.463 -0.166 -0.037 -0.293 RESID 16 (A): -0.995 0.010 1.108 -0.275 -0.363 -0.285 RESID 17 (F): -0.288 0.229 0.028 -1.790 -0.267 0.240 RESID 18 (K): 0.147 -0.166 0.795 0.406 0.011 0.888 RESID 19 (V): -1.230 -0.072 0.214 0.036 -0.015 -0.392 RESID 20 (F): -0.615 0.244 -0.058 -0.647 0.566 0.020 RESID 21 (D): 1.758 0.727 0.227 -1.255 -0.158 -0.191 RESID 22 (R): 1.497 -0.165 1.478 1.918 0.228 0.407 RESID 23 (D): -3.415 0.187 0.478 0.265 0.323 0.938 RESID 24 (G): 3.326 ----- 0.782 1.659 ----- -0.527 RESID 25 (N): 0.002 0.265 0.424 0.218 0.905 0.931 RESID 26 (G): 1.072 ----- -0.347 -0.574 ----- 1.569 RESID 27 (Y): -1.283 -0.074 2.242 1.291 0.874 0.628 RESID 28 (V): -7.822 0.449 -0.911 -1.510 0.150 -0.139 RESID 29 (T): -3.240 -0.026 0.457 -0.952 0.146 -0.889 RESID 30 (V): -0.519 -0.243 0.409 1.080 -0.275 0.043 RESID 31 (D): -3.094 0.016 0.925 -0.003 -0.094 -0.423 RESID 32 (Y): 1.355 0.063 0.102 0.944 -0.478 0.279 RESID 33 (L): -0.782 -0.229 -0.677 0.181 0.088 0.454 RESID 34 (R): -1.634 -0.264 -0.181 0.816 0.286 0.294 RESID 35 (K): -0.176 0.061 ----- 0.296 0.541 0.200 RESID 36 (V): 1.190 -0.147 1.684 1.538 0.620 0.748 RESID 37 (L): -1.781 -0.112 1.549 1.487 -0.259 0.821 RESID 38 (N): -1.478 0.140 0.882 -0.106 -0.195 0.046 RESID 39 (E): -0.202 0.096 -0.861 -0.581 0.047 0.281 RESID 40 (L): 0.111 0.012 -0.509 0.258 -0.304 0.148 RESID 41 (G): 0.247 ----- ----- 1.540 ----- 0.148 RESID 42 (D): -3.679 0.053 -1.320 -1.189 -1.455 0.585 RESID 43 (M): 0.907 -0.100 -0.346 0.507 0.599 -0.020 RESID 44 (M): -2.539 0.024 ----- 1.586 2.114 0.290 RESID 45 (P): ----- 0.045 0.636 -0.135 0.191 ----- RESID 46 (A): -1.985 -0.001 ----- 1.415 0.370 -0.095 RESID 47 (D): -3.732 0.114 1.096 -1.555 -0.661 0.110 RESID 48 (E): 1.503 0.249 -0.174 -0.930 0.637 -0.217 RESID 49 (I): -0.001 -0.224 -0.945 -0.262 -0.232 -0.227 RESID 50 (E): -2.086 -0.235 -0.166 -0.426 -0.368 -0.205 RESID 51 (E): -0.470 0.094 0.376 0.586 0.122 -0.297 RESID 52 (M): 1.217 -0.219 ----- 2.121 1.348 -0.123 RESID 53 (I): 0.353 0.313 -0.885 1.293 -0.104 0.168 RESID 54 (Y): 1.434 -0.238 0.087 0.908 0.017 -0.403 RESID 55 (E): -3.144 -0.416 1.149 1.025 -0.270 0.005 RESID 56 (A): -1.890 0.140 1.325 -0.044 0.196 0.345 RESID 57 (D): 0.157 0.307 ----- 0.841 -0.746 0.085 RESID 58 (P): ----- -0.472 0.939 1.273 -0.605 ----- RESID 59 (Q): -1.766 0.270 0.326 -0.343 -1.174 0.573 RESID 60 (N): 0.814 -0.074 0.692 0.788 -0.082 0.456 RESID 61 (S): 2.899 -0.174 1.917 2.236 0.851 1.835 RESID 62 (G): 3.017 ----- 0.759 -0.141 ----- 2.326 RESID 63 (Y): 1.406 0.125 0.145 1.165 3.696 0.681 RESID 64 (V): -6.141 0.083 -0.230 0.585 1.146 0.785 RESID 65 (Q): -1.006 0.130 0.554 -0.199 0.020 0.360 RESID 66 (Y): 0.162 0.086 -0.623 -0.533 0.554 -0.879 RESID 67 (E): 6.485 0.076 1.443 1.209 0.005 0.952 RESID 68 (T): -0.981 0.012 0.146 -1.601 -0.070 0.252 RESID 69 (F): -0.022 -0.031 0.459 0.629 1.121 -0.226 RESID 70 (V): -1.186 0.329 -0.202 0.213 0.412 0.152 RESID 71 (G): -1.991 ----- -0.300 -0.325 ----- -0.024 RESID 72 (M): -0.872 -0.033 -0.698 -1.036 0.056 -0.156 RESID 73 (L): 1.772 1.169 -0.825 -0.363 1.477 -0.025 RESID 74 (F): 0.070 0.201 -0.177 -2.373 -0.198 0.124 RESID 75 (L): 1.236 -0.260 -0.375 1.093 0.540 0.052 RESID 76 (W): -1.519 0.196 -1.323 1.648 2.917 0.484 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 70 Average Difference: 0.566 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 77 Average Difference: -0.060 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 65 Average Difference: -0.194 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 74 Average Difference: -0.236 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 69 Average Difference: -0.303 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 70 Average Difference: -0.228 +/- 0.551 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.201 -1.131 RESID 3 (H): CB 31.760 31.760 29.876 1.884 RESID 4 (M): N 120.140 120.140 125.655 -5.515 RESID 4 (M): HA 4.390 4.390 4.442 -0.052 RESID 4 (M): CA 55.160 55.160 55.003 0.157 RESID 4 (M): CB 32.400 32.400 31.367 1.033 RESID 4 (M): H 8.380 8.380 8.569 -0.189 RESID 5 (N): N 119.370 119.370 116.281 3.089 RESID 5 (N): CA 53.670 53.670 55.457 -1.787 RESID 5 (N): CB 38.690 38.690 36.928 1.762 RESID 5 (N): H 8.360 8.360 8.415 -0.055 RESID 6 (H): HA 4.700 4.700 4.644 0.056 RESID 6 (H): C 174.900 174.900 174.393 0.507 RESID 6 (H): CA 56.100 56.100 55.848 0.252 RESID 6 (H): CB 29.920 29.920 29.028 0.892 RESID 7 (I): N 121.430 121.430 126.054 -4.624 RESID 7 (I): HA 4.080 4.080 4.182 -0.102 RESID 7 (I): C 175.940 175.940 175.026 0.914 RESID 7 (I): CA 61.711 61.711 59.950 1.761 RESID 7 (I): CB 38.560 38.560 38.078 0.482 RESID 7 (I): H 8.090 8.090 7.665 0.425 RESID 8 (N): N 121.280 121.280 127.299 -6.019 RESID 8 (N): HA 4.880 4.880 4.852 0.028 RESID 8 (N): C 175.360 175.360 174.326 1.034 RESID 8 (N): CA 53.630 53.630 52.995 0.635 RESID 8 (N): CB 39.590 39.590 38.309 1.281 RESID 8 (N): H 8.520 8.520 8.598 -0.078 RESID 9 (T): N 112.710 112.710 118.379 -5.669 RESID 9 (T): HA 4.370 4.370 4.438 -0.068 RESID 9 (T): C 174.690 174.690 173.945 0.745 RESID 9 (T): CA 62.100 62.100 61.391 0.709 RESID 9 (T): CB 71.021 71.021 69.853 1.167 RESID 9 (T): H 8.020 8.020 8.009 0.011 RESID 10 (K): N 122.130 122.130 122.692 -0.562 RESID 10 (K): HA 3.260 3.260 3.785 -0.525 RESID 10 (K): C 177.710 177.710 177.265 0.445 RESID 10 (K): CA 60.200 60.200 57.881 2.319 RESID 10 (K): CB 32.070 32.070 31.749 0.321 RESID 10 (K): H 8.390 8.390 8.576 -0.186 RESID 11 (A): N 118.760 118.760 122.851 -4.091 RESID 11 (A): HA 4.040 4.040 3.933 0.107 RESID 11 (A): C 180.540 180.540 179.226 1.314 RESID 11 (A): CA 54.991 54.991 55.453 -0.462 RESID 11 (A): CB 18.050 18.050 18.097 -0.047 RESID 11 (A): H 8.120 8.120 7.776 0.344 RESID 12 (Q): N 116.840 116.840 116.573 0.267 RESID 12 (Q): HA 4.040 4.040 4.178 -0.138 RESID 12 (Q): C 178.940 178.940 178.037 0.903 RESID 12 (Q): CA 58.561 58.561 58.307 0.254 RESID 12 (Q): CB 29.120 29.120 27.886 1.234 RESID 12 (Q): H 7.700 7.700 8.350 -0.650 RESID 13 (V): N 121.610 121.610 119.485 2.125 RESID 13 (V): HA 3.460 3.460 3.867 -0.407 RESID 13 (V): C 176.920 176.920 177.281 -0.361 RESID 13 (V): CA 66.491 66.491 63.999 2.492 RESID 13 (V): CB 31.310 31.310 32.170 -0.860 RESID 13 (V): H 7.990 7.990 7.281 0.709 RESID 14 (I): N 118.850 118.850 120.764 -1.914 RESID 14 (I): HA 3.800 3.800 3.825 -0.025 RESID 14 (I): C 178.130 178.130 178.007 0.123 RESID 14 (I): CA 65.410 65.410 65.598 -0.188 RESID 14 (I): CB 37.170 37.170 37.675 -0.505 RESID 14 (I): H 8.220 8.220 7.454 0.766 RESID 15 (E): N 118.090 118.090 119.463 -1.373 RESID 15 (E): HA 3.960 3.960 4.000 -0.040 RESID 15 (E): C 178.310 178.310 178.729 -0.419 RESID 15 (E): CA 59.340 59.340 59.562 -0.222 RESID 15 (E): CB 29.260 29.260 29.299 -0.039 RESID 15 (E): H 7.940 7.940 8.283 -0.343 RESID 16 (A): N 120.860 120.860 122.423 -1.563 RESID 16 (A): HA 4.130 4.130 4.080 0.050 RESID 16 (A): C 180.840 180.840 179.844 0.996 RESID 16 (A): CA 54.801 54.801 54.925 -0.124 RESID 16 (A): CB 17.790 17.790 18.087 -0.297 RESID 16 (A): H 7.560 7.560 7.544 0.016 RESID 17 (F): N 116.830 116.830 117.571 -0.741 RESID 17 (F): HA 4.390 4.390 4.083 0.307 RESID 17 (F): C 177.550 177.550 177.509 0.041 RESID 17 (F): CA 59.931 59.931 61.962 -2.031 RESID 17 (F): CB 37.890 37.890 38.296 -0.406 RESID 17 (F): H 7.730 7.730 7.710 0.020 RESID 18 (K): N 119.360 119.360 118.264 1.096 RESID 18 (K): HA 3.970 3.970 4.066 -0.096 RESID 18 (K): C 178.860 178.860 178.018 0.842 RESID 18 (K): CA 59.631 59.631 59.106 0.525 RESID 18 (K): CB 32.460 32.460 32.104 0.356 RESID 18 (K): H 8.290 8.290 7.531 0.759 RESID 19 (V): N 116.479 116.479 118.430 -1.951 RESID 19 (V): HA 3.650 3.650 3.816 -0.166 RESID 19 (V): C 177.020 177.020 177.804 -0.784 RESID 19 (V): CA 65.051 65.051 65.420 -0.369 RESID 19 (V): CB 31.990 31.990 31.802 0.188 RESID 19 (V): H 7.400 7.400 7.686 -0.286 RESID 20 (F): N 118.120 118.120 120.627 -2.507 RESID 20 (F): HA 4.330 4.330 4.094 0.236 RESID 20 (F): C 175.750 175.750 176.268 -0.518 RESID 20 (F): CA 58.791 58.791 59.771 -0.980 RESID 20 (F): CB 39.980 39.980 39.212 0.768 RESID 20 (F): H 7.260 7.260 7.636 -0.376 RESID 21 (D): N 120.640 120.640 119.292 1.348 RESID 21 (D): HA 5.130 5.130 4.364 0.766 RESID 21 (D): C 176.520 176.520 176.530 -0.010 RESID 21 (D): CA 52.540 52.540 53.812 -1.272 RESID 21 (D): CB 39.980 39.980 39.880 0.100 RESID 21 (D): H 7.910 7.910 7.926 -0.016 RESID 22 (R): N 124.740 124.740 123.304 1.436 RESID 22 (R): HA 4.130 4.130 4.246 -0.116 RESID 22 (R): C 177.980 177.980 177.197 0.783 RESID 22 (R): CA 58.431 58.431 57.226 1.205 RESID 22 (R): CB 30.390 30.390 30.339 0.051 RESID 22 (R): H 8.120 8.120 7.805 0.315 RESID 23 (D): N 116.400 116.400 118.826 -2.426 RESID 23 (D): HA 4.750 4.750 4.486 0.264 RESID 23 (D): C 176.750 176.750 176.546 0.204 RESID 23 (D): CA 54.721 54.721 54.165 0.556 RESID 23 (D): CB 41.220 41.220 41.144 0.076 RESID 23 (D): H 8.670 8.670 8.035 0.635 RESID 24 (G): N 110.310 110.310 107.531 2.779 RESID 24 (G): C 175.410 175.410 174.857 0.553 RESID 24 (G): CA 47.064 47.064 45.062 2.002 RESID 24 (G): H 8.000 8.000 7.912 0.088 RESID 25 (N): N 118.870 118.870 118.719 0.151 RESID 25 (N): HA 4.860 4.860 4.487 0.373 RESID 25 (N): C 176.610 176.610 175.795 0.815 RESID 25 (N): CA 53.150 53.150 54.043 -0.893 RESID 25 (N): CB 39.430 39.430 39.219 0.211 RESID 25 (N): H 9.250 9.250 8.535 0.715 RESID 26 (G): N 110.130 110.130 107.283 2.847 RESID 26 (G): C 173.300 173.300 172.902 0.398 RESID 26 (G): CA 45.590 45.590 45.838 -0.248 RESID 26 (G): H 10.110 10.110 8.324 1.786 RESID 27 (Y): N 118.030 118.030 117.767 0.263 RESID 27 (Y): HA 5.650 5.650 5.762 -0.112 RESID 27 (Y): C 176.130 176.130 173.842 2.288 RESID 27 (Y): CA 57.291 57.291 55.579 1.712 RESID 27 (Y): CB 41.490 41.490 40.434 1.056 RESID 27 (Y): H 8.010 8.010 7.059 0.951 RESID 28 (V): N 111.260 111.260 116.760 -5.500 RESID 28 (V): HA 5.140 5.140 4.643 0.497 RESID 28 (V): C 175.330 175.330 176.111 -0.781 RESID 28 (V): CA 59.091 59.091 60.490 -1.399 RESID 28 (V): CB 36.340 36.340 36.471 -0.131 RESID 28 (V): H 8.810 8.810 8.471 0.339 RESID 29 (T): N 111.560 111.560 115.230 -3.670 RESID 29 (T): HA 4.680 4.680 4.709 -0.029 RESID 29 (T): C 176.260 176.260 176.006 0.254 RESID 29 (T): CA 60.761 60.761 61.920 -1.159 RESID 29 (T): CB 69.981 69.981 69.951 0.030 RESID 29 (T): H 7.450 7.450 8.436 -0.986 RESID 30 (V): N 119.990 119.990 120.631 -0.641 RESID 30 (V): HA 3.560 3.560 3.903 -0.343 RESID 30 (V): C 177.080 177.080 176.578 0.502 RESID 30 (V): CA 65.941 65.941 63.488 2.453 RESID 30 (V): CB 31.400 31.400 31.753 -0.353 RESID 30 (V): H 7.990 7.990 7.929 0.061 RESID 31 (D): N 117.730 117.730 121.773 -4.043 RESID 31 (D): HA 4.320 4.320 4.317 0.003 RESID 31 (D): C 178.650 178.650 177.607 1.043 RESID 31 (D): CA 57.411 57.411 57.391 0.020 RESID 31 (D): CB 40.710 40.710 40.739 -0.029 RESID 31 (D): H 8.060 8.060 8.254 -0.194 RESID 32 (Y): N 121.060 121.060 120.088 0.972 RESID 32 (Y): HA 4.200 4.200 3.873 0.327 RESID 32 (Y): C 177.040 177.040 177.039 0.001 RESID 32 (Y): CA 61.171 61.171 60.776 0.395 RESID 32 (Y): CB 37.840 37.840 37.989 -0.149 RESID 32 (Y): H 7.760 7.760 7.404 0.356 RESID 33 (L): N 120.480 120.480 120.910 -0.430 RESID 33 (L): HA 3.950 3.950 4.181 -0.231 RESID 33 (L): C 178.060 178.060 178.644 -0.584 RESID 33 (L): CA 58.780 58.780 58.777 0.003 RESID 33 (L): CB 42.140 42.140 42.053 0.087 RESID 33 (L): H 8.170 8.170 7.697 0.473 RESID 34 (R): N 115.900 115.900 117.409 -1.509 RESID 34 (R): HA 3.690 3.690 3.984 -0.294 RESID 34 (R): C 178.210 178.210 178.730 -0.520 RESID 34 (R): CA 60.381 60.381 59.356 1.025 RESID 34 (R): CB 30.330 30.330 29.986 0.344 RESID 34 (R): H 8.260 8.260 8.027 0.233 RESID 35 (K): N 119.800 119.800 120.351 -0.551 RESID 35 (K): HA 3.960 3.960 3.888 0.072 RESID 35 (K): CA 59.851 59.851 59.488 0.363 RESID 35 (K): CB 32.610 32.610 32.167 0.443 RESID 35 (K): H 7.460 7.460 7.454 0.006 RESID 36 (V): N 119.380 119.380 118.982 0.398 RESID 36 (V): HA 3.500 3.500 3.730 -0.230 RESID 36 (V): C 178.790 178.790 177.580 1.210 RESID 36 (V): CA 66.191 66.191 64.927 1.264 RESID 36 (V): CB 31.820 31.820 31.590 0.230 RESID 36 (V): H 8.020 8.020 7.262 0.758 RESID 37 (L): N 116.970 116.970 118.455 -1.485 RESID 37 (L): HA 4.060 4.060 4.203 -0.143 RESID 37 (L): C 179.560 179.560 178.784 0.776 RESID 37 (L): CA 57.991 57.991 56.469 1.522 RESID 37 (L): CB 41.010 41.010 41.005 0.005 RESID 37 (L): H 8.250 8.250 7.711 0.539 RESID 38 (N): N 116.710 116.710 118.960 -2.250 RESID 38 (N): HA 4.580 4.580 4.500 0.080 RESID 38 (N): C 177.520 177.520 176.638 0.882 RESID 38 (N): CA 55.950 55.950 56.109 -0.159 RESID 38 (N): CB 39.090 39.090 38.825 0.265 RESID 38 (N): H 8.120 8.120 7.902 0.218 RESID 39 (E): N 118.700 118.700 119.247 -0.547 RESID 39 (E): HA 4.250 4.250 4.070 0.180 RESID 39 (E): C 177.680 177.680 178.534 -0.854 RESID 39 (E): CA 57.801 57.801 58.516 -0.715 RESID 39 (E): CB 29.570 29.570 29.730 -0.160 RESID 39 (E): H 7.800 7.800 7.529 0.271 RESID 40 (L): N 118.760 118.760 119.560 -0.800 RESID 40 (L): HA 4.370 4.370 4.274 0.096 RESID 40 (L): C 177.940 177.940 177.976 -0.036 RESID 40 (L): CA 55.751 55.751 56.146 -0.395 RESID 40 (L): CB 42.130 42.130 42.300 -0.170 RESID 40 (L): H 7.710 7.710 7.965 -0.255 RESID 41 (G): N 106.700 106.700 107.631 -0.931 RESID 41 (G): CA 46.100 46.100 44.510 1.590 RESID 41 (G): H 7.780 7.780 7.784 -0.004 RESID 42 (D): N 120.920 120.920 121.068 -0.148 RESID 42 (D): HA 4.560 4.560 4.497 0.063 RESID 42 (D): C 176.280 176.280 176.999 -0.719 RESID 42 (D): CA 54.891 54.891 56.380 -1.489 RESID 42 (D): CB 40.410 40.410 40.879 -0.469 RESID 42 (D): H 8.440 8.440 8.092 0.348 RESID 43 (M): N 118.550 118.550 116.997 1.553 RESID 43 (M): HA 4.380 4.380 4.599 -0.219 RESID 43 (M): C 175.810 175.810 175.412 0.398 RESID 43 (M): CA 56.801 56.801 54.634 2.167 RESID 43 (M): CB 33.140 33.140 34.126 -0.986 RESID 43 (M): H 8.180 8.180 8.075 0.105 RESID 44 (M): N 119.050 119.050 121.876 -2.826 RESID 44 (M): HA 4.870 4.870 4.659 0.211 RESID 44 (M): CA 53.170 53.170 53.039 0.131 RESID 44 (M): CB 33.870 33.870 32.697 1.173 RESID 44 (M): H 7.920 7.920 7.428 0.492 RESID 45 (P): HA 4.530 4.530 4.483 0.047 RESID 45 (P): C 177.450 177.450 176.738 0.712 RESID 45 (P): CA 62.751 62.751 62.921 -0.170 RESID 45 (P): CB 32.340 32.340 32.294 0.046 RESID 46 (A): N 126.480 126.480 127.920 -1.440 RESID 46 (A): HA 4.090 4.090 4.062 0.028 RESID 46 (A): CA 55.531 55.531 54.380 1.151 RESID 46 (A): CB 18.870 18.870 18.539 0.331 RESID 46 (A): H 8.660 8.660 8.785 -0.125 RESID 47 (D): N 115.320 115.320 118.077 -2.757 RESID 47 (D): HA 4.400 4.400 4.302 0.098 RESID 47 (D): C 179.710 179.710 178.408 1.302 RESID 47 (D): CA 56.701 56.701 57.739 -1.038 RESID 47 (D): CB 39.690 39.690 40.928 -1.238 RESID 47 (D): H 8.840 8.840 8.753 0.087 RESID 48 (E): N 120.590 120.590 118.670 1.920 RESID 48 (E): HA 4.270 4.270 4.085 0.185 RESID 48 (E): C 178.700 178.700 179.278 -0.578 RESID 48 (E): CA 58.521 58.521 58.955 -0.434 RESID 48 (E): CB 29.900 29.900 29.407 0.493 RESID 48 (E): H 7.580 7.580 7.675 -0.095 RESID 49 (I): N 119.990 119.990 120.262 -0.272 RESID 49 (I): HA 3.780 3.780 4.023 -0.243 RESID 49 (I): C 177.640 177.640 178.583 -0.943 RESID 49 (I): CA 65.131 65.131 65.256 -0.125 RESID 49 (I): CB 37.700 37.700 38.033 -0.334 RESID 49 (I): H 7.690 7.690 7.591 0.099 RESID 50 (E): N 117.290 117.290 118.460 -1.170 RESID 50 (E): HA 3.970 3.970 4.163 -0.193 RESID 50 (E): C 179.400 179.400 179.019 0.381 RESID 50 (E): CA 59.181 59.181 59.523 -0.342 RESID 50 (E): CB 28.650 28.650 29.258 -0.608 RESID 50 (E): H 8.040 8.040 8.560 -0.520 RESID 51 (E): N 119.160 119.160 119.935 -0.775 RESID 51 (E): HA 4.220 4.220 4.102 0.118 RESID 51 (E): C 179.810 179.810 178.656 1.154 RESID 51 (E): CA 59.451 59.451 59.068 0.383 RESID 51 (E): CB 29.310 29.310 29.575 -0.265 RESID 51 (E): H 7.750 7.750 7.690 0.060 RESID 52 (M): N 118.780 118.780 116.968 1.812 RESID 52 (M): HA 4.200 4.200 4.442 -0.242 RESID 52 (M): CA 59.191 59.191 57.534 1.657 RESID 52 (M): CB 33.580 33.580 32.680 0.900 RESID 52 (M): H 7.998 7.998 7.644 0.354 RESID 53 (I): N 120.910 120.910 120.116 0.794 RESID 53 (I): HA 3.530 3.530 3.085 0.445 RESID 53 (I): C 177.086 177.086 177.849 -0.763 RESID 53 (I): CA 66.669 66.669 65.177 1.492 RESID 53 (I): CB 37.680 37.680 37.612 0.068 RESID 53 (I): H 8.420 8.420 8.294 0.126 RESID 54 (Y): N 119.030 119.030 116.376 2.654 RESID 54 (Y): HA 4.300 4.300 4.574 -0.274 RESID 54 (Y): C 177.910 177.910 177.647 0.263 RESID 54 (Y): CA 60.771 60.771 59.402 1.369 RESID 54 (Y): CB 37.550 37.550 37.583 -0.033 RESID 54 (Y): H 7.850 7.850 7.928 -0.078 RESID 55 (E): N 115.700 115.700 118.726 -3.026 RESID 55 (E): HA 3.900 3.900 4.265 -0.365 RESID 55 (E): C 178.280 178.280 177.180 1.100 RESID 55 (E): CA 58.391 58.391 58.173 0.218 RESID 55 (E): CB 29.510 29.510 29.279 0.231 RESID 55 (E): H 7.850 7.850 7.805 0.045 RESID 56 (A): N 119.710 119.710 120.086 -0.376 RESID 56 (A): HA 4.390 4.390 4.239 0.151 RESID 56 (A): C 177.670 177.670 176.176 1.494 RESID 56 (A): CA 53.170 53.170 52.608 0.561 RESID 56 (A): CB 19.990 19.990 19.978 0.012 RESID 56 (A): H 8.009 8.009 7.321 0.688 RESID 57 (D): N 117.020 117.020 116.154 0.866 RESID 57 (D): HA 5.340 5.340 4.991 0.349 RESID 57 (D): CA 52.310 52.310 51.739 0.572 RESID 57 (D): CB 40.870 40.870 41.813 -0.943 RESID 57 (D): H 8.020 8.020 7.950 0.070 RESID 58 (P): HA 4.310 4.310 4.570 -0.260 RESID 58 (P): C 178.470 178.470 177.477 0.993 RESID 58 (P): CA 65.331 65.331 64.475 0.856 RESID 58 (P): CB 31.630 31.630 31.971 -0.342 RESID 59 (Q): N 115.810 115.810 116.508 -0.698 RESID 59 (Q): HA 4.510 4.510 4.104 0.406 RESID 59 (Q): C 176.290 176.290 175.893 0.397 RESID 59 (Q): CA 54.881 54.881 55.698 -0.817 RESID 59 (Q): CB 27.580 27.580 28.113 -0.533 RESID 59 (Q): H 8.750 8.750 7.849 0.901 RESID 60 (N): N 118.250 118.250 114.869 3.381 RESID 60 (N): HA 4.400 4.400 4.206 0.194 RESID 60 (N): C 175.330 175.330 174.696 0.634 RESID 60 (N): CA 54.411 54.411 54.014 0.397 RESID 60 (N): CB 36.770 36.770 37.424 -0.654 RESID 60 (N): H 8.350 8.350 7.726 0.624 RESID 61 (S): N 118.650 118.650 114.736 3.914 RESID 61 (S): HA 4.300 4.300 4.419 -0.119 RESID 61 (S): C 176.810 176.810 175.266 1.544 RESID 61 (S): CA 60.881 60.881 58.938 1.943 RESID 61 (S): CB 65.031 65.031 63.581 1.450 RESID 61 (S): H 9.990 9.990 8.041 1.949 RESID 62 (G): N 112.630 112.630 108.565 4.065 RESID 62 (G): C 173.960 173.960 173.035 0.925 RESID 62 (G): CA 45.330 45.330 44.794 0.536 RESID 62 (G): H 10.440 10.440 7.928 2.512 RESID 63 (Y): N 121.250 121.250 119.062 2.188 RESID 63 (Y): HA 5.250 5.250 4.886 0.364 RESID 63 (Y): C 173.900 173.900 174.345 -0.445 RESID 63 (Y): CA 57.271 57.271 57.362 -0.091 RESID 63 (Y): CB 42.760 42.760 39.424 3.336 RESID 63 (Y): H 8.180 8.180 8.164 0.016 RESID 64 (V): N 115.490 115.490 122.570 -7.080 RESID 64 (V): HA 4.480 4.480 4.363 0.117 RESID 64 (V): C 174.240 174.240 174.978 -0.738 RESID 64 (V): CA 60.181 60.181 59.124 1.057 RESID 64 (V): CB 36.590 36.590 35.307 1.283 RESID 64 (V): H 8.930 8.930 8.168 0.762 RESID 65 (Q): N 128.370 128.370 129.922 -1.552 RESID 65 (Q): HA 4.430 4.430 4.261 0.169 RESID 65 (Q): C 177.110 177.110 176.568 0.542 RESID 65 (Q): CA 55.171 55.171 55.100 0.071 RESID 65 (Q): CB 27.790 27.790 27.155 0.635 RESID 65 (Q): H 8.870 8.870 8.826 0.044 RESID 66 (Y): N 124.870 124.870 121.107 3.763 RESID 66 (Y): HA 4.010 4.010 3.902 0.108 RESID 66 (Y): C 176.650 176.650 176.601 0.049 RESID 66 (Y): CA 60.281 60.281 60.607 -0.326 RESID 66 (Y): CB 37.510 37.510 36.941 0.569 RESID 66 (Y): H 7.490 7.490 7.886 -0.396 RESID 67 (E): N 125.080 125.080 120.142 4.938 RESID 67 (E): HA 3.950 3.950 3.777 0.173 RESID 67 (E): C 179.630 179.630 178.407 1.223 RESID 67 (E): CA 60.741 60.741 59.719 1.022 RESID 67 (E): CB 28.910 28.910 28.785 0.125 RESID 67 (E): H 9.010 9.010 7.875 1.135 RESID 68 (T): N 114.620 114.620 114.525 0.095 RESID 68 (T): HA 4.000 4.000 4.045 -0.045 RESID 68 (T): C 176.510 176.510 176.624 -0.114 RESID 68 (T): CA 64.921 64.921 65.171 -0.250 RESID 68 (T): CB 68.451 68.451 68.536 -0.085 RESID 68 (T): H 7.550 7.550 7.859 -0.309 RESID 69 (F): N 122.710 122.710 122.729 -0.019 RESID 69 (F): HA 4.130 4.130 4.242 -0.112 RESID 69 (F): C 177.160 177.160 176.542 0.618 RESID 69 (F): CA 61.791 61.791 60.559 1.232 RESID 69 (F): CB 40.070 40.070 39.094 0.976 RESID 69 (F): H 7.740 7.740 7.647 0.093 RESID 70 (V): N 116.340 116.340 117.757 -1.417 RESID 70 (V): HA 3.690 3.690 3.225 0.465 RESID 70 (V): C 178.010 178.010 178.267 -0.257 RESID 70 (V): CA 66.391 66.391 65.296 1.095 RESID 70 (V): CB 31.620 31.620 30.331 1.289 RESID 70 (V): H 8.600 8.600 8.197 0.403 RESID 71 (G): N 105.990 105.990 108.390 -2.400 RESID 71 (G): C 174.980 174.980 175.795 -0.815 RESID 71 (G): CA 46.750 46.750 47.106 -0.356 RESID 71 (G): H 7.690 7.690 7.921 -0.231 RESID 72 (M): N 117.740 117.740 119.761 -2.021 RESID 72 (M): HA 4.260 4.260 4.003 0.257 RESID 72 (M): C 176.400 176.400 177.536 -1.136 RESID 72 (M): CA 56.611 56.611 58.293 -1.682 RESID 72 (M): CB 33.000 33.000 32.354 0.646 RESID 72 (M): H 7.450 7.450 7.327 0.123 RESID 73 (L): N 118.370 118.370 116.703 1.667 RESID 73 (L): HA 4.020 4.020 2.800 1.220 RESID 73 (L): C 176.700 176.700 178.875 -2.175 RESID 73 (L): CA 55.521 55.521 56.497 -0.976 RESID 73 (L): CB 43.100 43.100 41.584 1.516 RESID 73 (L): H 7.380 7.380 7.271 0.109 RESID 74 (F): N 117.280 117.280 114.550 2.730 RESID 74 (F): HA 4.490 4.490 4.302 0.188 RESID 74 (F): C 175.380 175.380 176.414 -1.034 RESID 74 (F): CA 57.381 57.381 58.013 -0.632 RESID 74 (F): CB 38.410 38.410 38.352 0.058 RESID 74 (F): H 7.830 7.830 7.541 0.289 RESID 75 (L): N 120.310 120.310 118.105 2.205 RESID 75 (L): HA 4.150 4.150 4.359 -0.209 RESID 75 (L): C 176.640 176.640 177.229 -0.589 RESID 75 (L): CA 55.451 55.451 54.730 0.721 RESID 75 (L): CB 41.790 41.790 41.667 0.123 RESID 75 (L): H 7.270 7.270 7.176 0.094 RESID 76 (W): N 119.350 119.350 121.141 -1.791 RESID 76 (W): HA 4.810 4.810 4.600 0.210 RESID 76 (W): C 175.050 175.050 176.364 -1.314 RESID 76 (W): CA 57.081 57.081 55.472 1.609 RESID 76 (W): CB 29.700 29.700 26.683 3.017 RESID 76 (W): H 7.870 7.870 7.290 0.580 N HA C CA CB H RESID 4 (M): -5.515 -0.052 ----- 0.157 1.033 -0.189 RESID 5 (N): 3.089 ----- ----- -1.787 1.762 -0.055 RESID 6 (H): ----- 0.056 0.507 0.252 0.892 ----- RESID 7 (I): -4.624 -0.102 0.914 1.761 0.482 0.425 RESID 8 (N): -6.019 0.028 1.034 0.635 1.281 -0.078 RESID 9 (T): -5.669 -0.068 0.745 0.709 1.167 0.011 RESID 10 (K): -0.562 -0.525 0.445 2.319 0.321 -0.186 RESID 11 (A): -4.091 0.107 1.314 -0.462 -0.047 0.344 RESID 12 (Q): 0.267 -0.138 0.903 0.254 1.234 -0.650 RESID 13 (V): 2.125 -0.407 -0.361 2.492 -0.860 0.709 RESID 14 (I): -1.914 -0.025 0.123 -0.188 -0.505 0.766 RESID 15 (E): -1.373 -0.040 -0.419 -0.222 -0.039 -0.343 RESID 16 (A): -1.563 0.050 0.996 -0.124 -0.297 0.016 RESID 17 (F): -0.741 0.307 0.041 -2.031 -0.406 0.020 RESID 18 (K): 1.096 -0.096 0.842 0.525 0.356 0.759 RESID 19 (V): -1.951 -0.166 -0.784 -0.369 0.188 -0.286 RESID 20 (F): -2.507 0.236 -0.518 -0.980 0.768 -0.376 RESID 21 (D): 1.348 0.766 -0.010 -1.272 0.100 -0.016 RESID 22 (R): 1.436 -0.116 0.783 1.205 0.051 0.315 RESID 23 (D): -2.426 0.264 0.204 0.556 0.076 0.635 RESID 24 (G): 2.779 ----- 0.553 2.002 ----- 0.088 RESID 25 (N): 0.151 0.373 0.815 -0.893 0.211 0.715 RESID 26 (G): 2.847 ----- 0.398 -0.248 ----- 1.786 RESID 27 (Y): 0.263 -0.112 2.288 1.712 1.056 0.951 RESID 28 (V): -5.500 0.497 -0.781 -1.399 -0.131 0.339 RESID 29 (T): -3.670 -0.029 0.254 -1.159 0.030 -0.986 RESID 30 (V): -0.641 -0.343 0.502 2.453 -0.353 0.061 RESID 31 (D): -4.043 0.003 1.043 0.020 -0.029 -0.194 RESID 32 (Y): 0.972 0.327 0.001 0.395 -0.149 0.356 RESID 33 (L): -0.430 -0.231 -0.584 0.003 0.087 0.473 RESID 34 (R): -1.509 -0.294 -0.520 1.025 0.344 0.233 RESID 35 (K): -0.551 0.072 ----- 0.363 0.443 0.006 RESID 36 (V): 0.398 -0.230 1.210 1.264 0.230 0.758 RESID 37 (L): -1.485 -0.143 0.776 1.522 0.005 0.539 RESID 38 (N): -2.250 0.080 0.882 -0.159 0.265 0.218 RESID 39 (E): -0.547 0.180 -0.854 -0.715 -0.160 0.271 RESID 40 (L): -0.800 0.096 -0.036 -0.395 -0.170 -0.255 RESID 41 (G): -0.931 ----- ----- 1.590 ----- -0.004 RESID 42 (D): -0.148 0.063 -0.719 -1.489 -0.469 0.348 RESID 43 (M): 1.553 -0.219 0.398 2.167 -0.986 0.105 RESID 44 (M): -2.826 0.211 ----- 0.131 1.173 0.492 RESID 45 (P): ----- 0.047 0.712 -0.170 0.046 ----- RESID 46 (A): -1.440 0.028 ----- 1.151 0.331 -0.125 RESID 47 (D): -2.757 0.098 1.302 -1.038 -1.238 0.087 RESID 48 (E): 1.920 0.185 -0.578 -0.434 0.493 -0.095 RESID 49 (I): -0.272 -0.243 -0.943 -0.125 -0.334 0.099 RESID 50 (E): -1.170 -0.193 0.381 -0.342 -0.608 -0.520 RESID 51 (E): -0.775 0.118 1.154 0.383 -0.265 0.060 RESID 52 (M): 1.812 -0.242 ----- 1.657 0.900 0.354 RESID 53 (I): 0.794 0.445 -0.763 1.492 0.068 0.126 RESID 54 (Y): 2.654 -0.274 0.263 1.369 -0.033 -0.078 RESID 55 (E): -3.026 -0.365 1.100 0.218 0.231 0.045 RESID 56 (A): -0.376 0.151 1.494 0.561 0.012 0.688 RESID 57 (D): 0.866 0.349 ----- 0.572 -0.943 0.070 RESID 58 (P): ----- -0.260 0.993 0.856 -0.342 ----- RESID 59 (Q): -0.698 0.406 0.397 -0.817 -0.533 0.901 RESID 60 (N): 3.381 0.194 0.634 0.397 -0.654 0.624 RESID 61 (S): 3.914 -0.119 1.544 1.943 1.450 1.949 RESID 62 (G): 4.065 ----- 0.925 0.536 ----- 2.512 RESID 63 (Y): 2.188 0.364 -0.445 -0.091 3.336 0.016 RESID 64 (V): -7.080 0.117 -0.738 1.057 1.283 0.762 RESID 65 (Q): -1.552 0.169 0.542 0.071 0.635 0.044 RESID 66 (Y): 3.763 0.108 0.049 -0.326 0.569 -0.396 RESID 67 (E): 4.938 0.173 1.223 1.022 0.125 1.135 RESID 68 (T): 0.095 -0.045 -0.114 -0.250 -0.085 -0.309 RESID 69 (F): -0.019 -0.112 0.618 1.232 0.976 0.093 RESID 70 (V): -1.417 0.465 -0.257 1.095 1.289 0.403 RESID 71 (G): -2.400 ----- -0.815 -0.356 ----- -0.231 RESID 72 (M): -2.021 0.257 -1.136 -1.682 0.646 0.123 RESID 73 (L): 1.667 1.220 -2.175 -0.976 1.516 0.109 RESID 74 (F): 2.730 0.188 -1.034 -0.632 0.058 0.289 RESID 75 (L): 2.205 -0.209 -0.589 0.721 0.123 0.094 RESID 76 (W): -1.791 0.210 -1.314 1.609 3.017 0.580 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 70 Average Difference: 0.511 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 77 Average Difference: -0.072 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 65 Average Difference: -0.228 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 74 Average Difference: -0.286 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 69 Average Difference: -0.332 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 70 Average Difference: -0.250 +/- 0.559 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.986 -1.916 RESID 3 (H): CB 31.760 31.760 30.369 1.391 RESID 4 (M): N 120.140 120.140 120.271 -0.131 RESID 4 (M): HA 4.390 4.390 4.394 -0.004 RESID 4 (M): CA 55.160 55.160 54.658 0.502 RESID 4 (M): CB 32.400 32.400 30.997 1.403 RESID 4 (M): H 8.380 8.380 7.880 0.500 RESID 5 (N): N 119.370 119.370 125.183 -5.813 RESID 5 (N): CA 53.670 53.670 52.929 0.741 RESID 5 (N): CB 38.690 38.690 37.432 1.258 RESID 5 (N): H 8.360 8.360 8.621 -0.261 RESID 6 (H): HA 4.700 4.700 4.691 0.009 RESID 6 (H): C 174.900 174.900 174.569 0.331 RESID 6 (H): CA 56.100 56.100 55.379 0.721 RESID 6 (H): CB 29.920 29.920 33.098 -3.178 RESID 7 (I): N 121.430 121.430 126.084 -4.654 RESID 7 (I): HA 4.080 4.080 4.183 -0.103 RESID 7 (I): C 175.940 175.940 176.155 -0.215 RESID 7 (I): CA 61.711 61.711 60.787 0.924 RESID 7 (I): CB 38.560 38.560 35.500 3.060 RESID 7 (I): H 8.090 8.090 8.822 -0.732 RESID 8 (N): N 121.280 121.280 126.112 -4.832 RESID 8 (N): HA 4.880 4.880 4.648 0.232 RESID 8 (N): C 175.360 175.360 175.122 0.238 RESID 8 (N): CA 53.630 53.630 54.999 -1.369 RESID 8 (N): CB 39.590 39.590 39.282 0.308 RESID 8 (N): H 8.520 8.520 8.408 0.112 RESID 9 (T): N 112.710 112.710 111.119 1.591 RESID 9 (T): HA 4.370 4.370 4.616 -0.246 RESID 9 (T): C 174.690 174.690 174.597 0.093 RESID 9 (T): CA 62.100 62.100 59.685 2.415 RESID 9 (T): CB 71.021 71.021 70.412 0.609 RESID 9 (T): H 8.020 8.020 7.558 0.462 RESID 10 (K): N 122.130 122.130 122.294 -0.164 RESID 10 (K): HA 3.260 3.260 4.126 -0.866 RESID 10 (K): C 177.710 177.710 177.223 0.487 RESID 10 (K): CA 60.200 60.200 58.199 2.001 RESID 10 (K): CB 32.070 32.070 32.038 0.032 RESID 10 (K): H 8.390 8.390 8.765 -0.375 RESID 11 (A): N 118.760 118.760 122.732 -3.972 RESID 11 (A): HA 4.040 4.040 4.072 -0.032 RESID 11 (A): C 180.540 180.540 179.408 1.132 RESID 11 (A): CA 54.991 54.991 54.415 0.576 RESID 11 (A): CB 18.050 18.050 18.570 -0.520 RESID 11 (A): H 8.120 8.120 7.508 0.612 RESID 12 (Q): N 116.840 116.840 117.342 -0.502 RESID 12 (Q): HA 4.040 4.040 4.034 0.006 RESID 12 (Q): C 178.940 178.940 178.259 0.681 RESID 12 (Q): CA 58.561 58.561 58.811 -0.250 RESID 12 (Q): CB 29.120 29.120 28.307 0.813 RESID 12 (Q): H 7.700 7.700 7.676 0.024 RESID 13 (V): N 121.610 121.610 119.132 2.478 RESID 13 (V): HA 3.460 3.460 3.918 -0.458 RESID 13 (V): C 176.920 176.920 177.352 -0.432 RESID 13 (V): CA 66.491 66.491 64.361 2.130 RESID 13 (V): CB 31.310 31.310 31.421 -0.111 RESID 13 (V): H 7.990 7.990 7.636 0.354 RESID 14 (I): N 118.850 118.850 120.555 -1.705 RESID 14 (I): HA 3.800 3.800 3.887 -0.087 RESID 14 (I): C 178.130 178.130 177.855 0.275 RESID 14 (I): CA 65.410 65.410 65.175 0.235 RESID 14 (I): CB 37.170 37.170 37.559 -0.389 RESID 14 (I): H 8.220 8.220 7.263 0.957 RESID 15 (E): N 118.090 118.090 119.715 -1.625 RESID 15 (E): HA 3.960 3.960 4.047 -0.087 RESID 15 (E): C 178.310 178.310 178.829 -0.519 RESID 15 (E): CA 59.340 59.340 59.718 -0.378 RESID 15 (E): CB 29.260 29.260 28.713 0.547 RESID 15 (E): H 7.940 7.940 8.369 -0.429 RESID 16 (A): N 120.860 120.860 120.849 0.011 RESID 16 (A): HA 4.130 4.130 4.155 -0.025 RESID 16 (A): C 180.840 180.840 179.201 1.639 RESID 16 (A): CA 54.801 54.801 54.477 0.324 RESID 16 (A): CB 17.790 17.790 18.249 -0.459 RESID 16 (A): H 7.560 7.560 7.427 0.133 RESID 17 (F): N 116.830 116.830 117.316 -0.486 RESID 17 (F): HA 4.390 4.390 4.349 0.041 RESID 17 (F): C 177.550 177.550 177.443 0.107 RESID 17 (F): CA 59.931 59.931 61.599 -1.668 RESID 17 (F): CB 37.890 37.890 38.740 -0.850 RESID 17 (F): H 7.730 7.730 7.495 0.235 RESID 18 (K): N 119.360 119.360 120.215 -0.855 RESID 18 (K): HA 3.970 3.970 4.281 -0.311 RESID 18 (K): C 178.860 178.860 179.162 -0.302 RESID 18 (K): CA 59.631 59.631 59.082 0.549 RESID 18 (K): CB 32.460 32.460 32.062 0.398 RESID 18 (K): H 8.290 8.290 8.098 0.192 RESID 19 (V): N 116.479 116.479 120.313 -3.834 RESID 19 (V): HA 3.650 3.650 3.790 -0.140 RESID 19 (V): C 177.020 177.020 177.315 -0.295 RESID 19 (V): CA 65.051 65.051 65.225 -0.174 RESID 19 (V): CB 31.990 31.990 31.800 0.190 RESID 19 (V): H 7.400 7.400 7.709 -0.309 RESID 20 (F): N 118.120 118.120 121.026 -2.906 RESID 20 (F): HA 4.330 4.330 4.221 0.109 RESID 20 (F): C 175.750 175.750 176.081 -0.331 RESID 20 (F): CA 58.791 58.791 59.594 -0.804 RESID 20 (F): CB 39.980 39.980 39.313 0.667 RESID 20 (F): H 7.260 7.260 7.576 -0.316 RESID 21 (D): N 120.640 120.640 119.421 1.219 RESID 21 (D): HA 5.130 5.130 4.439 0.691 RESID 21 (D): C 176.520 176.520 176.034 0.486 RESID 21 (D): CA 52.540 52.540 53.386 -0.846 RESID 21 (D): CB 39.980 39.980 40.131 -0.151 RESID 21 (D): H 7.910 7.910 8.147 -0.237 RESID 22 (R): N 124.740 124.740 122.843 1.897 RESID 22 (R): HA 4.130 4.130 4.259 -0.129 RESID 22 (R): C 177.980 177.980 176.886 1.094 RESID 22 (R): CA 58.431 58.431 57.327 1.104 RESID 22 (R): CB 30.390 30.390 30.277 0.113 RESID 22 (R): H 8.120 8.120 7.588 0.532 RESID 23 (D): N 116.400 116.400 118.457 -2.057 RESID 23 (D): HA 4.750 4.750 4.521 0.229 RESID 23 (D): C 176.750 176.750 176.698 0.052 RESID 23 (D): CA 54.721 54.721 54.517 0.204 RESID 23 (D): CB 41.220 41.220 40.679 0.541 RESID 23 (D): H 8.670 8.670 8.450 0.220 RESID 24 (G): N 110.310 110.310 107.700 2.610 RESID 24 (G): C 175.410 175.410 174.602 0.808 RESID 24 (G): CA 47.064 47.064 45.101 1.963 RESID 24 (G): H 8.000 8.000 7.832 0.168 RESID 25 (N): N 118.870 118.870 118.180 0.690 RESID 25 (N): HA 4.860 4.860 4.517 0.343 RESID 25 (N): C 176.610 176.610 176.207 0.403 RESID 25 (N): CA 53.150 53.150 53.455 -0.305 RESID 25 (N): CB 39.430 39.430 38.699 0.731 RESID 25 (N): H 9.250 9.250 8.414 0.836 RESID 26 (G): N 110.130 110.130 106.776 3.354 RESID 26 (G): C 173.300 173.300 172.704 0.596 RESID 26 (G): CA 45.590 45.590 45.288 0.302 RESID 26 (G): H 10.110 10.110 8.507 1.603 RESID 27 (Y): N 118.030 118.030 116.672 1.358 RESID 27 (Y): HA 5.650 5.650 4.688 0.962 RESID 27 (Y): C 176.130 176.130 173.338 2.792 RESID 27 (Y): CA 57.291 57.291 55.846 1.444 RESID 27 (Y): CB 41.490 41.490 40.996 0.494 RESID 27 (Y): H 8.010 8.010 6.962 1.048 RESID 28 (V): N 111.260 111.260 113.516 -2.256 RESID 28 (V): HA 5.140 5.140 4.848 0.292 RESID 28 (V): C 175.330 175.330 175.767 -0.437 RESID 28 (V): CA 59.091 59.091 59.192 -0.101 RESID 28 (V): CB 36.340 36.340 34.899 1.441 RESID 28 (V): H 8.810 8.810 8.612 0.198 RESID 29 (T): N 111.560 111.560 111.883 -0.323 RESID 29 (T): HA 4.680 4.680 4.928 -0.248 RESID 29 (T): C 176.260 176.260 176.433 -0.173 RESID 29 (T): CA 60.761 60.761 61.225 -0.464 RESID 29 (T): CB 69.981 69.981 70.461 -0.480 RESID 29 (T): H 7.450 7.450 8.370 -0.920 RESID 30 (V): N 119.990 119.990 121.864 -1.874 RESID 30 (V): HA 3.560 3.560 3.747 -0.187 RESID 30 (V): C 177.080 177.080 176.662 0.418 RESID 30 (V): CA 65.941 65.941 66.098 -0.157 RESID 30 (V): CB 31.400 31.400 32.006 -0.606 RESID 30 (V): H 7.990 7.990 7.771 0.219 RESID 31 (D): N 117.730 117.730 118.891 -1.161 RESID 31 (D): HA 4.320 4.320 4.275 0.045 RESID 31 (D): C 178.650 178.650 177.780 0.870 RESID 31 (D): CA 57.411 57.411 57.968 -0.557 RESID 31 (D): CB 40.710 40.710 40.651 0.059 RESID 31 (D): H 8.060 8.060 8.640 -0.580 RESID 32 (Y): N 121.060 121.060 120.121 0.939 RESID 32 (Y): HA 4.200 4.200 4.092 0.108 RESID 32 (Y): C 177.040 177.040 177.066 -0.026 RESID 32 (Y): CA 61.171 61.171 60.937 0.234 RESID 32 (Y): CB 37.840 37.840 38.529 -0.689 RESID 32 (Y): H 7.760 7.760 7.472 0.288 RESID 33 (L): N 120.480 120.480 119.871 0.609 RESID 33 (L): HA 3.950 3.950 4.137 -0.187 RESID 33 (L): C 178.060 178.060 179.002 -0.942 RESID 33 (L): CA 58.780 58.780 58.258 0.522 RESID 33 (L): CB 42.140 42.140 42.139 0.001 RESID 33 (L): H 8.170 8.170 8.023 0.147 RESID 34 (R): N 115.900 115.900 118.280 -2.380 RESID 34 (R): HA 3.690 3.690 4.077 -0.387 RESID 34 (R): C 178.210 178.210 178.278 -0.068 RESID 34 (R): CA 60.381 60.381 59.520 0.861 RESID 34 (R): CB 30.330 30.330 30.045 0.285 RESID 34 (R): H 8.260 8.260 8.310 -0.050 RESID 35 (K): N 119.800 119.800 120.471 -0.671 RESID 35 (K): HA 3.960 3.960 3.918 0.042 RESID 35 (K): CA 59.851 59.851 59.636 0.215 RESID 35 (K): CB 32.610 32.610 32.107 0.503 RESID 35 (K): H 7.460 7.460 7.329 0.131 RESID 36 (V): N 119.380 119.380 118.687 0.693 RESID 36 (V): HA 3.500 3.500 3.659 -0.159 RESID 36 (V): C 178.790 178.790 177.303 1.487 RESID 36 (V): CA 66.191 66.191 65.445 0.746 RESID 36 (V): CB 31.820 31.820 31.490 0.330 RESID 36 (V): H 8.020 8.020 7.289 0.731 RESID 37 (L): N 116.970 116.970 118.006 -1.036 RESID 37 (L): HA 4.060 4.060 4.122 -0.062 RESID 37 (L): C 179.560 179.560 178.116 1.444 RESID 37 (L): CA 57.991 57.991 56.925 1.066 RESID 37 (L): CB 41.010 41.010 41.299 -0.289 RESID 37 (L): H 8.250 8.250 7.379 0.871 RESID 38 (N): N 116.710 116.710 117.530 -0.820 RESID 38 (N): HA 4.580 4.580 4.455 0.125 RESID 38 (N): C 177.520 177.520 176.578 0.942 RESID 38 (N): CA 55.950 55.950 55.918 0.032 RESID 38 (N): CB 39.090 39.090 39.192 -0.102 RESID 38 (N): H 8.120 8.120 7.782 0.338 RESID 39 (E): N 118.700 118.700 118.415 0.285 RESID 39 (E): HA 4.250 4.250 4.127 0.123 RESID 39 (E): C 177.680 177.680 177.973 -0.293 RESID 39 (E): CA 57.801 57.801 58.496 -0.695 RESID 39 (E): CB 29.570 29.570 29.770 -0.200 RESID 39 (E): H 7.800 7.800 7.893 -0.093 RESID 40 (L): N 118.760 118.760 114.070 4.690 RESID 40 (L): HA 4.370 4.370 4.677 -0.307 RESID 40 (L): C 177.940 177.940 177.827 0.113 RESID 40 (L): CA 55.751 55.751 55.683 0.068 RESID 40 (L): CB 42.130 42.130 42.641 -0.511 RESID 40 (L): H 7.710 7.710 7.363 0.347 RESID 41 (G): N 106.700 106.700 107.957 -1.257 RESID 41 (G): CA 46.100 46.100 44.595 1.505 RESID 41 (G): H 7.780 7.780 7.488 0.292 RESID 42 (D): N 120.920 120.920 119.436 1.484 RESID 42 (D): HA 4.560 4.560 4.374 0.186 RESID 42 (D): C 176.280 176.280 176.427 -0.147 RESID 42 (D): CA 54.891 54.891 55.427 -0.536 RESID 42 (D): CB 40.410 40.410 40.070 0.340 RESID 42 (D): H 8.440 8.440 8.287 0.153 RESID 43 (M): N 118.550 118.550 118.066 0.484 RESID 43 (M): HA 4.380 4.380 4.271 0.109 RESID 43 (M): C 175.810 175.810 176.447 -0.637 RESID 43 (M): CA 56.801 56.801 57.127 -0.326 RESID 43 (M): CB 33.140 33.140 32.995 0.145 RESID 43 (M): H 8.180 8.180 8.135 0.045 RESID 44 (M): N 119.050 119.050 118.775 0.275 RESID 44 (M): HA 4.870 4.870 4.637 0.233 RESID 44 (M): CA 53.170 53.170 52.097 1.073 RESID 44 (M): CB 33.870 33.870 32.826 1.044 RESID 44 (M): H 7.920 7.920 7.241 0.679 RESID 45 (P): HA 4.530 4.530 4.444 0.086 RESID 45 (P): C 177.450 177.450 176.316 1.134 RESID 45 (P): CA 62.751 62.751 62.809 -0.059 RESID 45 (P): CB 32.340 32.340 31.510 0.830 RESID 46 (A): N 126.480 126.480 129.024 -2.544 RESID 46 (A): HA 4.090 4.090 4.019 0.071 RESID 46 (A): CA 55.531 55.531 53.996 1.535 RESID 46 (A): CB 18.870 18.870 18.317 0.553 RESID 46 (A): H 8.660 8.660 8.620 0.040 RESID 47 (D): N 115.320 115.320 119.190 -3.870 RESID 47 (D): HA 4.400 4.400 4.238 0.162 RESID 47 (D): C 179.710 179.710 178.589 1.121 RESID 47 (D): CA 56.701 56.701 58.157 -1.456 RESID 47 (D): CB 39.690 39.690 40.368 -0.678 RESID 47 (D): H 8.840 8.840 8.701 0.139 RESID 48 (E): N 120.590 120.590 119.957 0.633 RESID 48 (E): HA 4.270 4.270 4.316 -0.046 RESID 48 (E): C 178.700 178.700 178.979 -0.279 RESID 48 (E): CA 58.521 58.521 58.529 -0.008 RESID 48 (E): CB 29.900 29.900 29.621 0.279 RESID 48 (E): H 7.580 7.580 7.709 -0.129 RESID 49 (I): N 119.990 119.990 120.041 -0.051 RESID 49 (I): HA 3.780 3.780 3.828 -0.048 RESID 49 (I): C 177.640 177.640 178.304 -0.664 RESID 49 (I): CA 65.131 65.131 65.197 -0.066 RESID 49 (I): CB 37.700 37.700 37.962 -0.262 RESID 49 (I): H 7.690 7.690 7.473 0.217 RESID 50 (E): N 117.290 117.290 119.376 -2.086 RESID 50 (E): HA 3.970 3.970 3.972 -0.002 RESID 50 (E): C 179.400 179.400 179.043 0.357 RESID 50 (E): CA 59.181 59.181 59.597 -0.416 RESID 50 (E): CB 28.650 28.650 29.095 -0.445 RESID 50 (E): H 8.040 8.040 8.186 -0.146 RESID 51 (E): N 119.160 119.160 118.846 0.314 RESID 51 (E): HA 4.220 4.220 3.778 0.442 RESID 51 (E): C 179.810 179.810 178.815 0.995 RESID 51 (E): CA 59.451 59.451 58.938 0.513 RESID 51 (E): CB 29.310 29.310 29.477 -0.167 RESID 51 (E): H 7.750 7.750 7.575 0.175 RESID 52 (M): N 118.780 118.780 117.066 1.714 RESID 52 (M): HA 4.200 4.200 4.406 -0.206 RESID 52 (M): CA 59.191 59.191 57.425 1.766 RESID 52 (M): CB 33.580 33.580 32.470 1.110 RESID 52 (M): H 7.998 7.998 7.821 0.177 RESID 53 (I): N 120.910 120.910 120.101 0.809 RESID 53 (I): HA 3.530 3.530 3.295 0.235 RESID 53 (I): C 177.086 177.086 178.073 -0.987 RESID 53 (I): CA 66.669 66.669 64.987 1.682 RESID 53 (I): CB 37.680 37.680 37.467 0.214 RESID 53 (I): H 8.420 8.420 8.007 0.413 RESID 54 (Y): N 119.030 119.030 118.082 0.948 RESID 54 (Y): HA 4.300 4.300 4.608 -0.308 RESID 54 (Y): C 177.910 177.910 177.868 0.042 RESID 54 (Y): CA 60.771 60.771 57.498 3.273 RESID 54 (Y): CB 37.550 37.550 36.969 0.581 RESID 54 (Y): H 7.850 7.850 8.036 -0.186 RESID 55 (E): N 115.700 115.700 118.316 -2.616 RESID 55 (E): HA 3.900 3.900 4.302 -0.402 RESID 55 (E): C 178.280 178.280 177.481 0.799 RESID 55 (E): CA 58.391 58.391 57.727 0.664 RESID 55 (E): CB 29.510 29.510 29.284 0.226 RESID 55 (E): H 7.850 7.850 7.596 0.254 RESID 56 (A): N 119.710 119.710 121.874 -2.164 RESID 56 (A): HA 4.390 4.390 4.158 0.232 RESID 56 (A): C 177.670 177.670 176.772 0.898 RESID 56 (A): CA 53.170 53.170 53.667 -0.497 RESID 56 (A): CB 19.990 19.990 19.554 0.436 RESID 56 (A): H 8.009 8.009 7.661 0.348 RESID 57 (D): N 117.020 117.020 117.421 -0.401 RESID 57 (D): HA 5.340 5.340 5.029 0.311 RESID 57 (D): CA 52.310 52.310 51.539 0.771 RESID 57 (D): CB 40.870 40.870 42.855 -1.985 RESID 57 (D): H 8.020 8.020 8.076 -0.056 RESID 58 (P): HA 4.310 4.310 4.916 -0.606 RESID 58 (P): C 178.470 178.470 177.014 1.456 RESID 58 (P): CA 65.331 65.331 63.619 1.712 RESID 58 (P): CB 31.630 31.630 32.387 -0.757 RESID 59 (Q): N 115.810 115.810 117.544 -1.734 RESID 59 (Q): HA 4.510 4.510 4.295 0.215 RESID 59 (Q): C 176.290 176.290 176.020 0.270 RESID 59 (Q): CA 54.881 54.881 55.066 -0.185 RESID 59 (Q): CB 27.580 27.580 28.959 -1.379 RESID 59 (Q): H 8.750 8.750 7.683 1.067 RESID 60 (N): N 118.250 118.250 116.345 1.905 RESID 60 (N): HA 4.400 4.400 4.313 0.087 RESID 60 (N): C 175.330 175.330 175.492 -0.162 RESID 60 (N): CA 54.411 54.411 53.870 0.541 RESID 60 (N): CB 36.770 36.770 37.094 -0.325 RESID 60 (N): H 8.350 8.350 8.198 0.152 RESID 61 (S): N 118.650 118.650 114.943 3.707 RESID 61 (S): HA 4.300 4.300 4.371 -0.071 RESID 61 (S): C 176.810 176.810 175.322 1.488 RESID 61 (S): CA 60.881 60.881 60.209 0.672 RESID 61 (S): CB 65.031 65.031 63.868 1.163 RESID 61 (S): H 9.990 9.990 8.425 1.565 RESID 62 (G): N 112.630 112.630 107.048 5.582 RESID 62 (G): C 173.960 173.960 173.066 0.894 RESID 62 (G): CA 45.330 45.330 44.658 0.672 RESID 62 (G): H 10.440 10.440 7.830 2.611 RESID 63 (Y): N 121.250 121.250 119.604 1.646 RESID 63 (Y): HA 5.250 5.250 5.107 0.143 RESID 63 (Y): C 173.900 173.900 174.759 -0.859 RESID 63 (Y): CA 57.271 57.271 57.104 0.167 RESID 63 (Y): CB 42.760 42.760 39.213 3.547 RESID 63 (Y): H 8.180 8.180 8.157 0.023 RESID 64 (V): N 115.490 115.490 122.720 -7.230 RESID 64 (V): HA 4.480 4.480 4.481 -0.001 RESID 64 (V): C 174.240 174.240 174.707 -0.467 RESID 64 (V): CA 60.181 60.181 59.469 0.712 RESID 64 (V): CB 36.590 36.590 34.811 1.779 RESID 64 (V): H 8.930 8.930 8.161 0.769 RESID 65 (Q): N 128.370 128.370 128.835 -0.465 RESID 65 (Q): HA 4.430 4.430 4.333 0.097 RESID 65 (Q): C 177.110 177.110 176.350 0.760 RESID 65 (Q): CA 55.171 55.171 55.674 -0.503 RESID 65 (Q): CB 27.790 27.790 27.886 -0.096 RESID 65 (Q): H 8.870 8.870 8.771 0.099 RESID 66 (Y): N 124.870 124.870 122.651 2.219 RESID 66 (Y): HA 4.010 4.010 4.053 -0.043 RESID 66 (Y): C 176.650 176.650 176.892 -0.242 RESID 66 (Y): CA 60.281 60.281 60.362 -0.081 RESID 66 (Y): CB 37.510 37.510 37.186 0.324 RESID 66 (Y): H 7.490 7.490 8.369 -0.879 RESID 67 (E): N 125.080 125.080 119.025 6.055 RESID 67 (E): HA 3.950 3.950 3.919 0.031 RESID 67 (E): C 179.630 179.630 178.263 1.367 RESID 67 (E): CA 60.741 60.741 59.394 1.347 RESID 67 (E): CB 28.910 28.910 29.002 -0.092 RESID 67 (E): H 9.010 9.010 8.060 0.950 RESID 68 (T): N 114.620 114.620 111.841 2.779 RESID 68 (T): HA 4.000 4.000 4.094 -0.094 RESID 68 (T): C 176.510 176.510 176.320 0.190 RESID 68 (T): CA 64.921 64.921 64.596 0.325 RESID 68 (T): CB 68.451 68.451 68.823 -0.372 RESID 68 (T): H 7.550 7.550 7.730 -0.180 RESID 69 (F): N 122.710 122.710 123.283 -0.573 RESID 69 (F): HA 4.130 4.130 4.121 0.009 RESID 69 (F): C 177.160 177.160 176.733 0.427 RESID 69 (F): CA 61.791 61.791 60.807 0.984 RESID 69 (F): CB 40.070 40.070 39.006 1.064 RESID 69 (F): H 7.740 7.740 8.164 -0.424 RESID 70 (V): N 116.340 116.340 117.460 -1.120 RESID 70 (V): HA 3.690 3.690 3.189 0.501 RESID 70 (V): C 178.010 178.010 178.107 -0.097 RESID 70 (V): CA 66.391 66.391 65.749 0.642 RESID 70 (V): CB 31.620 31.620 30.873 0.747 RESID 70 (V): H 8.600 8.600 7.925 0.675 RESID 71 (G): N 105.990 105.990 107.675 -1.685 RESID 71 (G): C 174.980 174.980 175.868 -0.888 RESID 71 (G): CA 46.750 46.750 47.020 -0.271 RESID 71 (G): H 7.690 7.690 7.535 0.155 RESID 72 (M): N 117.740 117.740 119.774 -2.034 RESID 72 (M): HA 4.260 4.260 4.358 -0.098 RESID 72 (M): C 176.400 176.400 176.980 -0.580 RESID 72 (M): CA 56.611 56.611 57.050 -0.439 RESID 72 (M): CB 33.000 33.000 32.790 0.210 RESID 72 (M): H 7.450 7.450 7.725 -0.275 RESID 73 (L): N 118.370 118.370 120.922 -2.552 RESID 73 (L): HA 4.020 4.020 4.136 -0.116 RESID 73 (L): C 176.700 176.700 176.809 -0.109 RESID 73 (L): CA 55.521 55.521 57.113 -1.592 RESID 73 (L): CB 43.100 43.100 42.512 0.588 RESID 73 (L): H 7.380 7.380 7.586 -0.206 RESID 74 (F): N 117.280 117.280 116.276 1.004 RESID 74 (F): HA 4.490 4.490 3.267 1.223 RESID 74 (F): C 175.380 175.380 176.127 -0.747 RESID 74 (F): CA 57.381 57.381 56.826 0.555 RESID 74 (F): CB 38.410 38.410 37.569 0.841 RESID 74 (F): H 7.830 7.830 7.604 0.226 RESID 75 (L): N 120.310 120.310 116.294 4.016 RESID 75 (L): HA 4.150 4.150 4.329 -0.179 RESID 75 (L): C 176.640 176.640 177.342 -0.702 RESID 75 (L): CA 55.451 55.451 54.169 1.282 RESID 75 (L): CB 41.790 41.790 40.309 1.481 RESID 75 (L): H 7.270 7.270 7.122 0.148 RESID 76 (W): N 119.350 119.350 121.122 -1.772 RESID 76 (W): HA 4.810 4.810 4.398 0.412 RESID 76 (W): C 175.050 175.050 177.372 -2.322 RESID 76 (W): CA 57.081 57.081 56.224 0.857 RESID 76 (W): CB 29.700 29.700 28.803 0.897 RESID 76 (W): H 7.870 7.870 7.254 0.616 N HA C CA CB H RESID 4 (M): -0.131 -0.004 ----- 0.502 1.403 0.500 RESID 5 (N): -5.813 ----- ----- 0.741 1.258 -0.261 RESID 6 (H): ----- 0.009 0.331 0.721 -3.178 ----- RESID 7 (I): -4.654 -0.103 -0.215 0.924 3.060 -0.732 RESID 8 (N): -4.832 0.232 0.238 -1.369 0.308 0.112 RESID 9 (T): 1.591 -0.246 0.093 2.415 0.609 0.462 RESID 10 (K): -0.164 -0.866 0.487 2.001 0.032 -0.375 RESID 11 (A): -3.972 -0.032 1.132 0.576 -0.520 0.612 RESID 12 (Q): -0.502 0.006 0.681 -0.250 0.813 0.024 RESID 13 (V): 2.478 -0.458 -0.432 2.130 -0.111 0.354 RESID 14 (I): -1.705 -0.087 0.275 0.235 -0.389 0.957 RESID 15 (E): -1.625 -0.087 -0.519 -0.378 0.547 -0.429 RESID 16 (A): 0.011 -0.025 1.639 0.324 -0.459 0.133 RESID 17 (F): -0.486 0.041 0.107 -1.668 -0.850 0.235 RESID 18 (K): -0.855 -0.311 -0.302 0.549 0.398 0.192 RESID 19 (V): -3.834 -0.140 -0.295 -0.174 0.190 -0.309 RESID 20 (F): -2.906 0.109 -0.331 -0.804 0.667 -0.316 RESID 21 (D): 1.219 0.691 0.486 -0.846 -0.151 -0.237 RESID 22 (R): 1.897 -0.129 1.094 1.104 0.113 0.532 RESID 23 (D): -2.057 0.229 0.052 0.204 0.541 0.220 RESID 24 (G): 2.610 ----- 0.808 1.963 ----- 0.168 RESID 25 (N): 0.690 0.343 0.403 -0.305 0.731 0.836 RESID 26 (G): 3.354 ----- 0.596 0.302 ----- 1.603 RESID 27 (Y): 1.358 0.962 2.792 1.444 0.494 1.048 RESID 28 (V): -2.256 0.292 -0.437 -0.101 1.441 0.198 RESID 29 (T): -0.323 -0.248 -0.173 -0.464 -0.480 -0.920 RESID 30 (V): -1.874 -0.187 0.418 -0.157 -0.606 0.219 RESID 31 (D): -1.161 0.045 0.870 -0.557 0.059 -0.580 RESID 32 (Y): 0.939 0.108 -0.026 0.234 -0.689 0.288 RESID 33 (L): 0.609 -0.187 -0.942 0.522 0.001 0.147 RESID 34 (R): -2.380 -0.387 -0.068 0.861 0.285 -0.050 RESID 35 (K): -0.671 0.042 ----- 0.215 0.503 0.131 RESID 36 (V): 0.693 -0.159 1.487 0.746 0.330 0.731 RESID 37 (L): -1.036 -0.062 1.444 1.066 -0.289 0.871 RESID 38 (N): -0.820 0.125 0.942 0.032 -0.102 0.338 RESID 39 (E): 0.285 0.123 -0.293 -0.695 -0.200 -0.093 RESID 40 (L): 4.690 -0.307 0.113 0.068 -0.511 0.347 RESID 41 (G): -1.257 ----- ----- 1.505 ----- 0.292 RESID 42 (D): 1.484 0.186 -0.147 -0.536 0.340 0.153 RESID 43 (M): 0.484 0.109 -0.637 -0.326 0.145 0.045 RESID 44 (M): 0.275 0.233 ----- 1.073 1.044 0.679 RESID 45 (P): ----- 0.086 1.134 -0.059 0.830 ----- RESID 46 (A): -2.544 0.071 ----- 1.535 0.553 0.040 RESID 47 (D): -3.870 0.162 1.121 -1.456 -0.678 0.139 RESID 48 (E): 0.633 -0.046 -0.279 -0.008 0.279 -0.129 RESID 49 (I): -0.051 -0.048 -0.664 -0.066 -0.262 0.217 RESID 50 (E): -2.086 -0.002 0.357 -0.416 -0.445 -0.146 RESID 51 (E): 0.314 0.442 0.995 0.513 -0.167 0.175 RESID 52 (M): 1.714 -0.206 ----- 1.766 1.110 0.177 RESID 53 (I): 0.809 0.235 -0.987 1.682 0.214 0.413 RESID 54 (Y): 0.948 -0.308 0.042 3.273 0.581 -0.186 RESID 55 (E): -2.616 -0.402 0.799 0.664 0.226 0.254 RESID 56 (A): -2.164 0.232 0.898 -0.497 0.436 0.348 RESID 57 (D): -0.401 0.311 ----- 0.771 -1.985 -0.056 RESID 58 (P): ----- -0.606 1.456 1.712 -0.757 ----- RESID 59 (Q): -1.734 0.215 0.270 -0.185 -1.379 1.067 RESID 60 (N): 1.905 0.087 -0.162 0.541 -0.325 0.152 RESID 61 (S): 3.707 -0.071 1.488 0.672 1.163 1.565 RESID 62 (G): 5.582 ----- 0.894 0.672 ----- 2.611 RESID 63 (Y): 1.646 0.143 -0.859 0.167 3.547 0.023 RESID 64 (V): -7.230 -0.001 -0.467 0.712 1.779 0.769 RESID 65 (Q): -0.465 0.097 0.760 -0.503 -0.096 0.099 RESID 66 (Y): 2.219 -0.043 -0.242 -0.081 0.324 -0.879 RESID 67 (E): 6.055 0.031 1.367 1.347 -0.092 0.950 RESID 68 (T): 2.779 -0.094 0.190 0.325 -0.372 -0.180 RESID 69 (F): -0.573 0.009 0.427 0.984 1.064 -0.424 RESID 70 (V): -1.120 0.501 -0.097 0.642 0.747 0.675 RESID 71 (G): -1.685 ----- -0.888 -0.271 ----- 0.155 RESID 72 (M): -2.034 -0.098 -0.580 -0.439 0.210 -0.275 RESID 73 (L): -2.552 -0.116 -0.109 -1.592 0.588 -0.206 RESID 74 (F): 1.004 1.223 -0.747 0.555 0.841 0.226 RESID 75 (L): 4.016 -0.179 -0.702 1.282 1.481 0.148 RESID 76 (W): -1.772 0.412 -2.322 0.857 0.897 0.616 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 70 Average Difference: 0.289 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 77 Average Difference: -0.042 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 65 Average Difference: -0.227 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 74 Average Difference: -0.365 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 69 Average Difference: -0.268 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 70 Average Difference: -0.235 +/- 0.566 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.793 -0.723 RESID 3 (H): CB 31.760 31.760 31.415 0.346 RESID 4 (M): N 120.140 120.140 119.958 0.182 RESID 4 (M): HA 4.390 4.390 4.441 -0.051 RESID 4 (M): CA 55.160 55.160 56.181 -1.021 RESID 4 (M): CB 32.400 32.400 32.852 -0.452 RESID 4 (M): H 8.380 8.380 8.566 -0.186 RESID 5 (N): N 119.370 119.370 119.129 0.241 RESID 5 (N): CA 53.670 53.670 52.969 0.701 RESID 5 (N): CB 38.690 38.690 36.871 1.819 RESID 5 (N): H 8.360 8.360 8.260 0.100 RESID 6 (H): HA 4.700 4.700 4.705 -0.005 RESID 6 (H): C 174.900 174.900 174.755 0.145 RESID 6 (H): CA 56.100 56.100 55.043 1.057 RESID 6 (H): CB 29.920 29.920 28.730 1.190 RESID 7 (I): N 121.430 121.430 124.008 -2.578 RESID 7 (I): HA 4.080 4.080 4.094 -0.014 RESID 7 (I): C 175.940 175.940 175.108 0.832 RESID 7 (I): CA 61.711 61.711 61.386 0.325 RESID 7 (I): CB 38.560 38.560 38.620 -0.060 RESID 7 (I): H 8.090 8.090 7.856 0.234 RESID 8 (N): N 121.280 121.280 128.135 -6.855 RESID 8 (N): HA 4.880 4.880 4.995 -0.115 RESID 8 (N): C 175.360 175.360 174.314 1.046 RESID 8 (N): CA 53.630 53.630 52.110 1.520 RESID 8 (N): CB 39.590 39.590 38.102 1.488 RESID 8 (N): H 8.520 8.520 8.557 -0.037 RESID 9 (T): N 112.710 112.710 117.148 -4.438 RESID 9 (T): HA 4.370 4.370 4.522 -0.152 RESID 9 (T): C 174.690 174.690 174.884 -0.194 RESID 9 (T): CA 62.100 62.100 61.711 0.389 RESID 9 (T): CB 71.021 71.021 72.213 -1.192 RESID 9 (T): H 8.020 8.020 7.901 0.119 RESID 10 (K): N 122.130 122.130 125.298 -3.168 RESID 10 (K): HA 3.260 3.260 3.883 -0.623 RESID 10 (K): C 177.710 177.710 177.253 0.457 RESID 10 (K): CA 60.200 60.200 57.693 2.507 RESID 10 (K): CB 32.070 32.070 31.437 0.633 RESID 10 (K): H 8.390 8.390 8.714 -0.324 RESID 11 (A): N 118.760 118.760 123.324 -4.564 RESID 11 (A): HA 4.040 4.040 3.999 0.041 RESID 11 (A): C 180.540 180.540 179.246 1.294 RESID 11 (A): CA 54.991 54.991 55.106 -0.115 RESID 11 (A): CB 18.050 18.050 18.277 -0.227 RESID 11 (A): H 8.120 8.120 8.307 -0.187 RESID 12 (Q): N 116.840 116.840 117.251 -0.411 RESID 12 (Q): HA 4.040 4.040 4.050 -0.010 RESID 12 (Q): C 178.940 178.940 178.146 0.794 RESID 12 (Q): CA 58.561 58.561 58.447 0.114 RESID 12 (Q): CB 29.120 29.120 28.270 0.850 RESID 12 (Q): H 7.700 7.700 7.687 0.013 RESID 13 (V): N 121.610 121.610 119.735 1.875 RESID 13 (V): HA 3.460 3.460 3.660 -0.200 RESID 13 (V): C 176.920 176.920 177.279 -0.359 RESID 13 (V): CA 66.491 66.491 64.500 1.991 RESID 13 (V): CB 31.310 31.310 31.752 -0.442 RESID 13 (V): H 7.990 7.990 7.532 0.458 RESID 14 (I): N 118.850 118.850 120.341 -1.491 RESID 14 (I): HA 3.800 3.800 3.821 -0.021 RESID 14 (I): C 178.130 178.130 178.066 0.064 RESID 14 (I): CA 65.410 65.410 65.378 0.032 RESID 14 (I): CB 37.170 37.170 37.658 -0.488 RESID 14 (I): H 8.220 8.220 7.475 0.745 RESID 15 (E): N 118.090 118.090 119.356 -1.266 RESID 15 (E): HA 3.960 3.960 3.973 -0.013 RESID 15 (E): C 178.310 178.310 178.844 -0.534 RESID 15 (E): CA 59.340 59.340 59.102 0.238 RESID 15 (E): CB 29.260 29.260 28.816 0.444 RESID 15 (E): H 7.940 7.940 8.064 -0.124 RESID 16 (A): N 120.860 120.860 121.484 -0.624 RESID 16 (A): HA 4.130 4.130 4.103 0.027 RESID 16 (A): C 180.840 180.840 179.860 0.980 RESID 16 (A): CA 54.801 54.801 54.707 0.094 RESID 16 (A): CB 17.790 17.790 18.256 -0.466 RESID 16 (A): H 7.560 7.560 7.731 -0.171 RESID 17 (F): N 116.830 116.830 117.254 -0.424 RESID 17 (F): HA 4.390 4.390 4.342 0.048 RESID 17 (F): C 177.550 177.550 177.449 0.101 RESID 17 (F): CA 59.931 59.931 61.528 -1.597 RESID 17 (F): CB 37.890 37.890 38.278 -0.388 RESID 17 (F): H 7.730 7.730 7.637 0.093 RESID 18 (K): N 119.360 119.360 118.368 0.992 RESID 18 (K): HA 3.970 3.970 4.223 -0.253 RESID 18 (K): C 178.860 178.860 178.076 0.784 RESID 18 (K): CA 59.631 59.631 59.095 0.536 RESID 18 (K): CB 32.460 32.460 32.653 -0.193 RESID 18 (K): H 8.290 8.290 7.783 0.507 RESID 19 (V): N 116.479 116.479 115.398 1.081 RESID 19 (V): HA 3.650 3.650 3.897 -0.247 RESID 19 (V): C 177.020 177.020 177.139 -0.119 RESID 19 (V): CA 65.051 65.051 64.692 0.359 RESID 19 (V): CB 31.990 31.990 31.762 0.228 RESID 19 (V): H 7.400 7.400 7.679 -0.279 RESID 20 (F): N 118.120 118.120 119.883 -1.763 RESID 20 (F): HA 4.330 4.330 4.199 0.131 RESID 20 (F): C 175.750 175.750 175.893 -0.143 RESID 20 (F): CA 58.791 58.791 59.450 -0.659 RESID 20 (F): CB 39.980 39.980 39.536 0.444 RESID 20 (F): H 7.260 7.260 7.221 0.039 RESID 21 (D): N 120.640 120.640 119.790 0.850 RESID 21 (D): HA 5.130 5.130 4.558 0.572 RESID 21 (D): C 176.520 176.520 176.392 0.128 RESID 21 (D): CA 52.540 52.540 53.715 -1.175 RESID 21 (D): CB 39.980 39.980 40.406 -0.426 RESID 21 (D): H 7.910 7.910 8.108 -0.198 RESID 22 (R): N 124.740 124.740 125.097 -0.357 RESID 22 (R): HA 4.130 4.130 4.095 0.035 RESID 22 (R): C 177.980 177.980 177.092 0.888 RESID 22 (R): CA 58.431 58.431 58.547 -0.116 RESID 22 (R): CB 30.390 30.390 30.294 0.096 RESID 22 (R): H 8.120 8.120 7.824 0.296 RESID 23 (D): N 116.400 116.400 116.566 -0.166 RESID 23 (D): HA 4.750 4.750 4.678 0.072 RESID 23 (D): C 176.750 176.750 175.412 1.338 RESID 23 (D): CA 54.721 54.721 53.912 0.809 RESID 23 (D): CB 41.220 41.220 40.856 0.364 RESID 23 (D): H 8.670 8.670 8.371 0.299 RESID 24 (G): N 110.310 110.310 107.814 2.496 RESID 24 (G): C 175.410 175.410 174.773 0.637 RESID 24 (G): CA 47.064 47.064 45.478 1.586 RESID 24 (G): H 8.000 8.000 7.799 0.201 RESID 25 (N): N 118.870 118.870 118.073 0.797 RESID 25 (N): HA 4.860 4.860 4.431 0.429 RESID 25 (N): C 176.610 176.610 176.236 0.374 RESID 25 (N): CA 53.150 53.150 53.870 -0.720 RESID 25 (N): CB 39.430 39.430 39.377 0.053 RESID 25 (N): H 9.250 9.250 8.474 0.776 RESID 26 (G): N 110.130 110.130 106.587 3.543 RESID 26 (G): C 173.300 173.300 173.139 0.161 RESID 26 (G): CA 45.590 45.590 45.104 0.486 RESID 26 (G): H 10.110 10.110 8.531 1.579 RESID 27 (Y): N 118.030 118.030 118.266 -0.236 RESID 27 (Y): HA 5.650 5.650 4.750 0.900 RESID 27 (Y): C 176.130 176.130 173.526 2.604 RESID 27 (Y): CA 57.291 57.291 56.131 1.160 RESID 27 (Y): CB 41.490 41.490 40.374 1.116 RESID 27 (Y): H 8.010 8.010 7.156 0.854 RESID 28 (V): N 111.260 111.260 114.183 -2.923 RESID 28 (V): HA 5.140 5.140 4.961 0.179 RESID 28 (V): C 175.330 175.330 175.543 -0.213 RESID 28 (V): CA 59.091 59.091 59.409 -0.318 RESID 28 (V): CB 36.340 36.340 35.290 1.050 RESID 28 (V): H 8.810 8.810 8.482 0.328 RESID 29 (T): N 111.560 111.560 109.762 1.798 RESID 29 (T): HA 4.680 4.680 4.681 -0.001 RESID 29 (T): C 176.260 176.260 176.137 0.123 RESID 29 (T): CA 60.761 60.761 61.244 -0.483 RESID 29 (T): CB 69.981 69.981 70.132 -0.151 RESID 29 (T): H 7.450 7.450 8.329 -0.879 RESID 30 (V): N 119.990 119.990 122.320 -2.330 RESID 30 (V): HA 3.560 3.560 3.750 -0.190 RESID 30 (V): C 177.080 177.080 176.697 0.383 RESID 30 (V): CA 65.941 65.941 65.172 0.769 RESID 30 (V): CB 31.400 31.400 32.069 -0.669 RESID 30 (V): H 7.990 7.990 8.172 -0.182 RESID 31 (D): N 117.730 117.730 120.716 -2.986 RESID 31 (D): HA 4.320 4.320 4.237 0.083 RESID 31 (D): C 178.650 178.650 178.135 0.515 RESID 31 (D): CA 57.411 57.411 59.050 -1.639 RESID 31 (D): CB 40.710 40.710 40.291 0.419 RESID 31 (D): H 8.060 8.060 8.517 -0.457 RESID 32 (Y): N 121.060 121.060 120.373 0.687 RESID 32 (Y): HA 4.200 4.200 4.045 0.155 RESID 32 (Y): C 177.040 177.040 177.184 -0.144 RESID 32 (Y): CA 61.171 61.171 60.732 0.439 RESID 32 (Y): CB 37.840 37.840 38.166 -0.326 RESID 32 (Y): H 7.760 7.760 7.396 0.364 RESID 33 (L): N 120.480 120.480 120.567 -0.087 RESID 33 (L): HA 3.950 3.950 4.238 -0.288 RESID 33 (L): C 178.060 178.060 178.721 -0.661 RESID 33 (L): CA 58.780 58.780 58.736 0.044 RESID 33 (L): CB 42.140 42.140 42.078 0.062 RESID 33 (L): H 8.170 8.170 7.700 0.470 RESID 34 (R): N 115.900 115.900 117.938 -2.038 RESID 34 (R): HA 3.690 3.690 3.955 -0.265 RESID 34 (R): C 178.210 178.210 178.917 -0.707 RESID 34 (R): CA 60.381 60.381 59.672 0.709 RESID 34 (R): CB 30.330 30.330 30.134 0.196 RESID 34 (R): H 8.260 8.260 7.953 0.307 RESID 35 (K): N 119.800 119.800 119.821 -0.021 RESID 35 (K): HA 3.960 3.960 3.967 -0.007 RESID 35 (K): CA 59.851 59.851 59.766 0.085 RESID 35 (K): CB 32.610 32.610 32.264 0.346 RESID 35 (K): H 7.460 7.460 7.589 -0.129 RESID 36 (V): N 119.380 119.380 119.575 -0.195 RESID 36 (V): HA 3.500 3.500 3.891 -0.391 RESID 36 (V): C 178.790 178.790 177.362 1.428 RESID 36 (V): CA 66.191 66.191 64.689 1.502 RESID 36 (V): CB 31.820 31.820 31.472 0.348 RESID 36 (V): H 8.020 8.020 7.295 0.725 RESID 37 (L): N 116.970 116.970 118.221 -1.251 RESID 37 (L): HA 4.060 4.060 4.176 -0.116 RESID 37 (L): C 179.560 179.560 177.471 2.089 RESID 37 (L): CA 57.991 57.991 56.379 1.612 RESID 37 (L): CB 41.010 41.010 41.274 -0.264 RESID 37 (L): H 8.250 8.250 7.689 0.561 RESID 38 (N): N 116.710 116.710 117.975 -1.265 RESID 38 (N): HA 4.580 4.580 4.474 0.106 RESID 38 (N): C 177.520 177.520 176.652 0.868 RESID 38 (N): CA 55.950 55.950 55.850 0.100 RESID 38 (N): CB 39.090 39.090 39.159 -0.069 RESID 38 (N): H 8.120 8.120 7.825 0.295 RESID 39 (E): N 118.700 118.700 119.380 -0.680 RESID 39 (E): HA 4.250 4.250 4.192 0.058 RESID 39 (E): C 177.680 177.680 179.064 -1.384 RESID 39 (E): CA 57.801 57.801 58.571 -0.770 RESID 39 (E): CB 29.570 29.570 29.564 0.006 RESID 39 (E): H 7.800 7.800 7.633 0.167 RESID 40 (L): N 118.760 118.760 119.795 -1.035 RESID 40 (L): HA 4.370 4.370 4.271 0.099 RESID 40 (L): C 177.940 177.940 178.658 -0.718 RESID 40 (L): CA 55.751 55.751 55.833 -0.082 RESID 40 (L): CB 42.130 42.130 42.220 -0.090 RESID 40 (L): H 7.710 7.710 7.816 -0.106 RESID 41 (G): N 106.700 106.700 106.011 0.689 RESID 41 (G): CA 46.100 46.100 44.344 1.756 RESID 41 (G): H 7.780 7.780 7.509 0.271 RESID 42 (D): N 120.920 120.920 121.850 -0.930 RESID 42 (D): HA 4.560 4.560 4.397 0.163 RESID 42 (D): C 176.280 176.280 177.535 -1.255 RESID 42 (D): CA 54.891 54.891 56.408 -1.517 RESID 42 (D): CB 40.410 40.410 41.531 -1.121 RESID 42 (D): H 8.440 8.440 7.659 0.781 RESID 43 (M): N 118.550 118.550 115.405 3.145 RESID 43 (M): HA 4.380 4.380 4.511 -0.131 RESID 43 (M): C 175.810 175.810 175.933 -0.123 RESID 43 (M): CA 56.801 56.801 56.216 0.585 RESID 43 (M): CB 33.140 33.140 33.112 0.028 RESID 43 (M): H 8.180 8.180 8.011 0.169 RESID 44 (M): N 119.050 119.050 120.715 -1.665 RESID 44 (M): HA 4.870 4.870 4.826 0.044 RESID 44 (M): CA 53.170 53.170 52.547 0.623 RESID 44 (M): CB 33.870 33.870 33.032 0.838 RESID 44 (M): H 7.920 7.920 7.358 0.562 RESID 45 (P): HA 4.530 4.530 4.470 0.060 RESID 45 (P): C 177.450 177.450 176.517 0.933 RESID 45 (P): CA 62.751 62.751 63.065 -0.314 RESID 45 (P): CB 32.340 32.340 31.614 0.726 RESID 46 (A): N 126.480 126.480 129.723 -3.243 RESID 46 (A): HA 4.090 4.090 4.112 -0.022 RESID 46 (A): CA 55.531 55.531 54.670 0.861 RESID 46 (A): CB 18.870 18.870 18.383 0.487 RESID 46 (A): H 8.660 8.660 8.731 -0.071 RESID 47 (D): N 115.320 115.320 118.281 -2.961 RESID 47 (D): HA 4.400 4.400 4.397 0.003 RESID 47 (D): C 179.710 179.710 178.608 1.102 RESID 47 (D): CA 56.701 56.701 57.804 -1.103 RESID 47 (D): CB 39.690 39.690 40.538 -0.848 RESID 47 (D): H 8.840 8.840 8.745 0.095 RESID 48 (E): N 120.590 120.590 120.405 0.185 RESID 48 (E): HA 4.270 4.270 4.173 0.097 RESID 48 (E): C 178.700 178.700 178.872 -0.172 RESID 48 (E): CA 58.521 58.521 59.008 -0.486 RESID 48 (E): CB 29.900 29.900 29.570 0.331 RESID 48 (E): H 7.580 7.580 7.845 -0.265 RESID 49 (I): N 119.990 119.990 120.404 -0.414 RESID 49 (I): HA 3.780 3.780 4.001 -0.221 RESID 49 (I): C 177.640 177.640 178.571 -0.931 RESID 49 (I): CA 65.131 65.131 65.267 -0.136 RESID 49 (I): CB 37.700 37.700 38.252 -0.552 RESID 49 (I): H 7.690 7.690 7.500 0.190 RESID 50 (E): N 117.290 117.290 118.258 -0.968 RESID 50 (E): HA 3.970 3.970 4.159 -0.189 RESID 50 (E): C 179.400 179.400 178.978 0.422 RESID 50 (E): CA 59.181 59.181 58.978 0.203 RESID 50 (E): CB 28.650 28.650 29.332 -0.682 RESID 50 (E): H 8.040 8.040 8.518 -0.478 RESID 51 (E): N 119.160 119.160 120.526 -1.366 RESID 51 (E): HA 4.220 4.220 4.026 0.194 RESID 51 (E): C 179.810 179.810 178.988 0.822 RESID 51 (E): CA 59.451 59.451 58.736 0.716 RESID 51 (E): CB 29.310 29.310 29.413 -0.103 RESID 51 (E): H 7.750 7.750 7.849 -0.099 RESID 52 (M): N 118.780 118.780 118.836 -0.056 RESID 52 (M): HA 4.200 4.200 4.640 -0.440 RESID 52 (M): CA 59.191 59.191 58.959 0.232 RESID 52 (M): CB 33.580 33.580 33.117 0.463 RESID 52 (M): H 7.998 7.998 8.091 -0.093 RESID 53 (I): N 120.910 120.910 120.148 0.762 RESID 53 (I): HA 3.530 3.530 3.204 0.326 RESID 53 (I): C 177.086 177.086 177.545 -0.459 RESID 53 (I): CA 66.669 66.669 64.640 2.029 RESID 53 (I): CB 37.680 37.680 37.199 0.481 RESID 53 (I): H 8.420 8.420 7.766 0.654 RESID 54 (Y): N 119.030 119.030 119.298 -0.268 RESID 54 (Y): HA 4.300 4.300 4.138 0.162 RESID 54 (Y): C 177.910 177.910 177.989 -0.079 RESID 54 (Y): CA 60.771 60.771 61.154 -0.383 RESID 54 (Y): CB 37.550 37.550 37.401 0.149 RESID 54 (Y): H 7.850 7.850 7.823 0.027 RESID 55 (E): N 115.700 115.700 118.034 -2.334 RESID 55 (E): HA 3.900 3.900 4.157 -0.257 RESID 55 (E): C 178.280 178.280 177.677 0.603 RESID 55 (E): CA 58.391 58.391 57.846 0.545 RESID 55 (E): CB 29.510 29.510 29.416 0.094 RESID 55 (E): H 7.850 7.850 7.732 0.118 RESID 56 (A): N 119.710 119.710 121.559 -1.849 RESID 56 (A): HA 4.390 4.390 4.078 0.312 RESID 56 (A): C 177.670 177.670 176.538 1.132 RESID 56 (A): CA 53.170 53.170 53.988 -0.818 RESID 56 (A): CB 19.990 19.990 19.136 0.854 RESID 56 (A): H 8.009 8.009 7.711 0.298 RESID 57 (D): N 117.020 117.020 116.671 0.349 RESID 57 (D): HA 5.340 5.340 5.041 0.299 RESID 57 (D): CA 52.310 52.310 50.505 1.806 RESID 57 (D): CB 40.870 40.870 41.699 -0.829 RESID 57 (D): H 8.020 8.020 7.810 0.210 RESID 58 (P): HA 4.310 4.310 4.611 -0.301 RESID 58 (P): C 178.470 178.470 177.897 0.573 RESID 58 (P): CA 65.331 65.331 64.395 0.936 RESID 58 (P): CB 31.630 31.630 32.414 -0.784 RESID 59 (Q): N 115.810 115.810 116.275 -0.465 RESID 59 (Q): HA 4.510 4.510 4.265 0.245 RESID 59 (Q): C 176.290 176.290 175.769 0.521 RESID 59 (Q): CA 54.881 54.881 55.637 -0.756 RESID 59 (Q): CB 27.580 27.580 29.337 -1.757 RESID 59 (Q): H 8.750 8.750 7.870 0.880 RESID 60 (N): N 118.250 118.250 117.200 1.050 RESID 60 (N): HA 4.400 4.400 4.409 -0.009 RESID 60 (N): C 175.330 175.330 174.747 0.583 RESID 60 (N): CA 54.411 54.411 53.823 0.588 RESID 60 (N): CB 36.770 36.770 36.868 -0.098 RESID 60 (N): H 8.350 8.350 8.102 0.248 RESID 61 (S): N 118.650 118.650 115.169 3.481 RESID 61 (S): HA 4.300 4.300 4.427 -0.127 RESID 61 (S): C 176.810 176.810 175.807 1.003 RESID 61 (S): CA 60.881 60.881 59.782 1.099 RESID 61 (S): CB 65.031 65.031 64.082 0.949 RESID 61 (S): H 9.990 9.990 8.227 1.763 RESID 62 (G): N 112.630 112.630 108.337 4.293 RESID 62 (G): C 173.960 173.960 173.138 0.822 RESID 62 (G): CA 45.330 45.330 44.961 0.369 RESID 62 (G): H 10.440 10.440 8.090 2.350 RESID 63 (Y): N 121.250 121.250 119.627 1.623 RESID 63 (Y): HA 5.250 5.250 5.107 0.143 RESID 63 (Y): C 173.900 173.900 174.716 -0.816 RESID 63 (Y): CA 57.271 57.271 57.390 -0.119 RESID 63 (Y): CB 42.760 42.760 39.007 3.753 RESID 63 (Y): H 8.180 8.180 7.962 0.218 RESID 64 (V): N 115.490 115.490 122.950 -7.460 RESID 64 (V): HA 4.480 4.480 4.354 0.126 RESID 64 (V): C 174.240 174.240 174.174 0.066 RESID 64 (V): CA 60.181 60.181 59.568 0.613 RESID 64 (V): CB 36.590 36.590 35.827 0.763 RESID 64 (V): H 8.930 8.930 8.164 0.766 RESID 65 (Q): N 128.370 128.370 128.903 -0.533 RESID 65 (Q): HA 4.430 4.430 4.416 0.014 RESID 65 (Q): C 177.110 177.110 176.672 0.438 RESID 65 (Q): CA 55.171 55.171 54.801 0.370 RESID 65 (Q): CB 27.790 27.790 27.892 -0.102 RESID 65 (Q): H 8.870 8.870 8.852 0.018 RESID 66 (Y): N 124.870 124.870 122.426 2.444 RESID 66 (Y): HA 4.010 4.010 3.936 0.074 RESID 66 (Y): C 176.650 176.650 176.740 -0.090 RESID 66 (Y): CA 60.281 60.281 60.458 -0.177 RESID 66 (Y): CB 37.510 37.510 36.960 0.550 RESID 66 (Y): H 7.490 7.490 8.163 -0.673 RESID 67 (E): N 125.080 125.080 118.283 6.797 RESID 67 (E): HA 3.950 3.950 3.878 0.072 RESID 67 (E): C 179.630 179.630 177.812 1.818 RESID 67 (E): CA 60.741 60.741 59.521 1.220 RESID 67 (E): CB 28.910 28.910 29.021 -0.111 RESID 67 (E): H 9.010 9.010 8.032 0.978 RESID 68 (T): N 114.620 114.620 112.903 1.717 RESID 68 (T): HA 4.000 4.000 4.135 -0.135 RESID 68 (T): C 176.510 176.510 176.674 -0.164 RESID 68 (T): CA 64.921 64.921 64.706 0.215 RESID 68 (T): CB 68.451 68.451 68.590 -0.139 RESID 68 (T): H 7.550 7.550 7.555 -0.005 RESID 69 (F): N 122.710 122.710 123.981 -1.271 RESID 69 (F): HA 4.130 4.130 4.319 -0.189 RESID 69 (F): C 177.160 177.160 176.424 0.736 RESID 69 (F): CA 61.791 61.791 60.015 1.776 RESID 69 (F): CB 40.070 40.070 38.894 1.176 RESID 69 (F): H 7.740 7.740 7.610 0.130 RESID 70 (V): N 116.340 116.340 118.173 -1.833 RESID 70 (V): HA 3.690 3.690 3.304 0.386 RESID 70 (V): C 178.010 178.010 178.266 -0.256 RESID 70 (V): CA 66.391 66.391 65.912 0.479 RESID 70 (V): CB 31.620 31.620 31.060 0.560 RESID 70 (V): H 8.600 8.600 8.179 0.421 RESID 71 (G): N 105.990 105.990 107.599 -1.609 RESID 71 (G): C 174.980 174.980 175.381 -0.401 RESID 71 (G): CA 46.750 46.750 47.027 -0.277 RESID 71 (G): H 7.690 7.690 7.720 -0.030 RESID 72 (M): N 117.740 117.740 118.479 -0.739 RESID 72 (M): HA 4.260 4.260 4.306 -0.046 RESID 72 (M): C 176.400 176.400 176.916 -0.516 RESID 72 (M): CA 56.611 56.611 57.404 -0.793 RESID 72 (M): CB 33.000 33.000 32.473 0.527 RESID 72 (M): H 7.450 7.450 7.493 -0.043 RESID 73 (L): N 118.370 118.370 119.994 -1.624 RESID 73 (L): HA 4.020 4.020 3.443 0.577 RESID 73 (L): C 176.700 176.700 178.009 -1.309 RESID 73 (L): CA 55.521 55.521 56.963 -1.442 RESID 73 (L): CB 43.100 43.100 41.806 1.294 RESID 73 (L): H 7.380 7.380 7.675 -0.295 RESID 74 (F): N 117.280 117.280 114.876 2.404 RESID 74 (F): HA 4.490 4.490 4.184 0.306 RESID 74 (F): C 175.380 175.380 176.432 -1.052 RESID 74 (F): CA 57.381 57.381 59.523 -2.142 RESID 74 (F): CB 38.410 38.410 38.859 -0.449 RESID 74 (F): H 7.830 7.830 7.547 0.283 RESID 75 (L): N 120.310 120.310 118.512 1.798 RESID 75 (L): HA 4.150 4.150 4.393 -0.243 RESID 75 (L): C 176.640 176.640 176.442 0.198 RESID 75 (L): CA 55.451 55.451 54.020 1.431 RESID 75 (L): CB 41.790 41.790 41.255 0.535 RESID 75 (L): H 7.270 7.270 7.138 0.132 RESID 76 (W): N 119.350 119.350 121.735 -2.385 RESID 76 (W): HA 4.810 4.810 4.460 0.350 RESID 76 (W): C 175.050 175.050 176.066 -1.016 RESID 76 (W): CA 57.081 57.081 57.577 -0.496 RESID 76 (W): CB 29.700 29.700 27.657 2.043 RESID 76 (W): H 7.870 7.870 7.385 0.485 N HA C CA CB H RESID 4 (M): 0.182 -0.051 ----- -1.021 -0.452 -0.186 RESID 5 (N): 0.241 ----- ----- 0.701 1.819 0.100 RESID 6 (H): ----- -0.005 0.145 1.057 1.190 ----- RESID 7 (I): -2.578 -0.014 0.832 0.325 -0.060 0.234 RESID 8 (N): -6.855 -0.115 1.046 1.520 1.488 -0.037 RESID 9 (T): -4.438 -0.152 -0.194 0.389 -1.192 0.119 RESID 10 (K): -3.168 -0.623 0.457 2.507 0.633 -0.324 RESID 11 (A): -4.564 0.041 1.294 -0.115 -0.227 -0.187 RESID 12 (Q): -0.411 -0.010 0.794 0.114 0.850 0.013 RESID 13 (V): 1.875 -0.200 -0.359 1.991 -0.442 0.458 RESID 14 (I): -1.491 -0.021 0.064 0.032 -0.488 0.745 RESID 15 (E): -1.266 -0.013 -0.534 0.238 0.444 -0.124 RESID 16 (A): -0.624 0.027 0.980 0.094 -0.466 -0.171 RESID 17 (F): -0.424 0.048 0.101 -1.597 -0.388 0.093 RESID 18 (K): 0.992 -0.253 0.784 0.536 -0.193 0.507 RESID 19 (V): 1.081 -0.247 -0.119 0.359 0.228 -0.279 RESID 20 (F): -1.763 0.131 -0.143 -0.659 0.444 0.039 RESID 21 (D): 0.850 0.572 0.128 -1.175 -0.426 -0.198 RESID 22 (R): -0.357 0.035 0.888 -0.116 0.096 0.296 RESID 23 (D): -0.166 0.072 1.338 0.809 0.364 0.299 RESID 24 (G): 2.496 ----- 0.637 1.586 ----- 0.201 RESID 25 (N): 0.797 0.429 0.374 -0.720 0.053 0.776 RESID 26 (G): 3.543 ----- 0.161 0.486 ----- 1.579 RESID 27 (Y): -0.236 0.900 2.604 1.160 1.116 0.854 RESID 28 (V): -2.923 0.179 -0.213 -0.318 1.050 0.328 RESID 29 (T): 1.798 -0.001 0.123 -0.483 -0.151 -0.879 RESID 30 (V): -2.330 -0.190 0.383 0.769 -0.669 -0.182 RESID 31 (D): -2.986 0.083 0.515 -1.639 0.419 -0.457 RESID 32 (Y): 0.687 0.155 -0.144 0.439 -0.326 0.364 RESID 33 (L): -0.087 -0.288 -0.661 0.044 0.062 0.470 RESID 34 (R): -2.038 -0.265 -0.707 0.709 0.196 0.307 RESID 35 (K): -0.021 -0.007 ----- 0.085 0.346 -0.129 RESID 36 (V): -0.195 -0.391 1.428 1.502 0.348 0.725 RESID 37 (L): -1.251 -0.116 2.089 1.612 -0.264 0.561 RESID 38 (N): -1.265 0.106 0.868 0.100 -0.069 0.295 RESID 39 (E): -0.680 0.058 -1.384 -0.770 0.006 0.167 RESID 40 (L): -1.035 0.099 -0.718 -0.082 -0.090 -0.106 RESID 41 (G): 0.689 ----- ----- 1.756 ----- 0.271 RESID 42 (D): -0.930 0.163 -1.255 -1.517 -1.121 0.781 RESID 43 (M): 3.145 -0.131 -0.123 0.585 0.028 0.169 RESID 44 (M): -1.665 0.044 ----- 0.623 0.838 0.562 RESID 45 (P): ----- 0.060 0.933 -0.314 0.726 ----- RESID 46 (A): -3.243 -0.022 ----- 0.861 0.487 -0.071 RESID 47 (D): -2.961 0.003 1.102 -1.103 -0.848 0.095 RESID 48 (E): 0.185 0.097 -0.172 -0.486 0.331 -0.265 RESID 49 (I): -0.414 -0.221 -0.931 -0.136 -0.552 0.190 RESID 50 (E): -0.968 -0.189 0.422 0.203 -0.682 -0.478 RESID 51 (E): -1.366 0.194 0.822 0.716 -0.103 -0.099 RESID 52 (M): -0.056 -0.440 ----- 0.232 0.463 -0.093 RESID 53 (I): 0.762 0.326 -0.459 2.029 0.481 0.654 RESID 54 (Y): -0.268 0.162 -0.079 -0.383 0.149 0.027 RESID 55 (E): -2.334 -0.257 0.603 0.545 0.094 0.118 RESID 56 (A): -1.849 0.312 1.132 -0.818 0.854 0.298 RESID 57 (D): 0.349 0.299 ----- 1.806 -0.829 0.210 RESID 58 (P): ----- -0.301 0.573 0.936 -0.784 ----- RESID 59 (Q): -0.465 0.245 0.521 -0.756 -1.757 0.880 RESID 60 (N): 1.050 -0.009 0.583 0.588 -0.098 0.248 RESID 61 (S): 3.481 -0.127 1.003 1.099 0.949 1.763 RESID 62 (G): 4.293 ----- 0.822 0.369 ----- 2.350 RESID 63 (Y): 1.623 0.143 -0.816 -0.119 3.753 0.218 RESID 64 (V): -7.460 0.126 0.066 0.613 0.763 0.766 RESID 65 (Q): -0.533 0.014 0.438 0.370 -0.102 0.018 RESID 66 (Y): 2.444 0.074 -0.090 -0.177 0.550 -0.673 RESID 67 (E): 6.797 0.072 1.818 1.220 -0.111 0.978 RESID 68 (T): 1.717 -0.135 -0.164 0.215 -0.139 -0.005 RESID 69 (F): -1.271 -0.189 0.736 1.776 1.176 0.130 RESID 70 (V): -1.833 0.386 -0.256 0.479 0.560 0.421 RESID 71 (G): -1.609 ----- -0.401 -0.277 ----- -0.030 RESID 72 (M): -0.739 -0.046 -0.516 -0.793 0.527 -0.043 RESID 73 (L): -1.624 0.577 -1.309 -1.442 1.294 -0.295 RESID 74 (F): 2.404 0.306 -1.052 -2.142 -0.449 0.283 RESID 75 (L): 1.798 -0.243 0.198 1.431 0.535 0.132 RESID 76 (W): -2.385 0.350 -1.016 -0.496 2.043 0.485 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 70 Average Difference: 0.455 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 77 Average Difference: -0.035 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 65 Average Difference: -0.246 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 74 Average Difference: -0.233 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 69 Average Difference: -0.212 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 70 Average Difference: -0.232 +/- 0.516 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.974 -1.904 RESID 3 (H): CB 31.760 31.760 30.109 1.651 RESID 4 (M): N 120.140 120.140 120.161 -0.021 RESID 4 (M): HA 4.390 4.390 4.302 0.088 RESID 4 (M): CA 55.160 55.160 55.300 -0.140 RESID 4 (M): CB 32.400 32.400 32.268 0.132 RESID 4 (M): H 8.380 8.380 8.110 0.270 RESID 5 (N): N 119.370 119.370 121.872 -2.502 RESID 5 (N): CA 53.670 53.670 53.018 0.652 RESID 5 (N): CB 38.690 38.690 39.338 -0.648 RESID 5 (N): H 8.360 8.360 8.317 0.043 RESID 6 (H): HA 4.700 4.700 4.699 0.001 RESID 6 (H): C 174.900 174.900 174.251 0.649 RESID 6 (H): CA 56.100 56.100 55.297 0.803 RESID 6 (H): CB 29.920 29.920 28.026 1.894 RESID 7 (I): N 121.430 121.430 124.513 -3.083 RESID 7 (I): HA 4.080 4.080 3.911 0.169 RESID 7 (I): C 175.940 175.940 176.425 -0.485 RESID 7 (I): CA 61.711 61.711 61.560 0.151 RESID 7 (I): CB 38.560 38.560 38.515 0.045 RESID 7 (I): H 8.090 8.090 7.777 0.313 RESID 8 (N): N 121.280 121.280 123.042 -1.762 RESID 8 (N): HA 4.880 4.880 4.703 0.177 RESID 8 (N): C 175.360 175.360 175.012 0.348 RESID 8 (N): CA 53.630 53.630 53.211 0.419 RESID 8 (N): CB 39.590 39.590 38.205 1.385 RESID 8 (N): H 8.520 8.520 8.547 -0.027 RESID 9 (T): N 112.710 112.710 116.908 -4.198 RESID 9 (T): HA 4.370 4.370 4.306 0.064 RESID 9 (T): C 174.690 174.690 175.789 -1.099 RESID 9 (T): CA 62.100 62.100 63.118 -1.018 RESID 9 (T): CB 71.021 71.021 69.586 1.435 RESID 9 (T): H 8.020 8.020 7.833 0.187 RESID 10 (K): N 122.130 122.130 126.073 -3.943 RESID 10 (K): HA 3.260 3.260 4.000 -0.740 RESID 10 (K): C 177.710 177.710 177.898 -0.188 RESID 10 (K): CA 60.200 60.200 58.579 1.621 RESID 10 (K): CB 32.070 32.070 31.879 0.191 RESID 10 (K): H 8.390 8.390 8.774 -0.384 RESID 11 (A): N 118.760 118.760 122.733 -3.973 RESID 11 (A): HA 4.040 4.040 4.193 -0.153 RESID 11 (A): C 180.540 180.540 179.603 0.937 RESID 11 (A): CA 54.991 54.991 54.538 0.453 RESID 11 (A): CB 18.050 18.050 18.114 -0.064 RESID 11 (A): H 8.120 8.120 8.213 -0.093 RESID 12 (Q): N 116.840 116.840 117.873 -1.033 RESID 12 (Q): HA 4.040 4.040 4.157 -0.117 RESID 12 (Q): C 178.940 178.940 178.476 0.464 RESID 12 (Q): CA 58.561 58.561 58.553 0.007 RESID 12 (Q): CB 29.120 29.120 28.086 1.034 RESID 12 (Q): H 7.700 7.700 7.591 0.109 RESID 13 (V): N 121.610 121.610 119.742 1.868 RESID 13 (V): HA 3.460 3.460 3.763 -0.303 RESID 13 (V): C 176.920 176.920 177.790 -0.870 RESID 13 (V): CA 66.491 66.491 65.475 1.016 RESID 13 (V): CB 31.310 31.310 31.087 0.223 RESID 13 (V): H 7.990 7.990 7.387 0.603 RESID 14 (I): N 118.850 118.850 118.883 -0.033 RESID 14 (I): HA 3.800 3.800 4.012 -0.212 RESID 14 (I): C 178.130 178.130 178.375 -0.245 RESID 14 (I): CA 65.410 65.410 64.696 0.714 RESID 14 (I): CB 37.170 37.170 37.770 -0.600 RESID 14 (I): H 8.220 8.220 7.251 0.969 RESID 15 (E): N 118.090 118.090 119.034 -0.944 RESID 15 (E): HA 3.960 3.960 4.116 -0.156 RESID 15 (E): C 178.310 178.310 178.572 -0.262 RESID 15 (E): CA 59.340 59.340 58.847 0.493 RESID 15 (E): CB 29.260 29.260 29.386 -0.126 RESID 15 (E): H 7.940 7.940 8.105 -0.165 RESID 16 (A): N 120.860 120.860 122.413 -1.553 RESID 16 (A): HA 4.130 4.130 4.152 -0.022 RESID 16 (A): C 180.840 180.840 179.586 1.254 RESID 16 (A): CA 54.801 54.801 54.782 0.019 RESID 16 (A): CB 17.790 17.790 18.120 -0.330 RESID 16 (A): H 7.560 7.560 7.704 -0.144 RESID 17 (F): N 116.830 116.830 116.429 0.401 RESID 17 (F): HA 4.390 4.390 4.239 0.151 RESID 17 (F): C 177.550 177.550 177.368 0.182 RESID 17 (F): CA 59.931 59.931 61.788 -1.857 RESID 17 (F): CB 37.890 37.890 38.148 -0.258 RESID 17 (F): H 7.730 7.730 7.712 0.018 RESID 18 (K): N 119.360 119.360 118.206 1.154 RESID 18 (K): HA 3.970 3.970 4.357 -0.387 RESID 18 (K): C 178.860 178.860 177.036 1.824 RESID 18 (K): CA 59.631 59.631 58.242 1.389 RESID 18 (K): CB 32.460 32.460 32.377 0.083 RESID 18 (K): H 8.290 8.290 7.602 0.688 RESID 19 (V): N 116.479 116.479 118.439 -1.960 RESID 19 (V): HA 3.650 3.650 3.776 -0.126 RESID 19 (V): C 177.020 177.020 177.020 0.000 RESID 19 (V): CA 65.051 65.051 65.453 -0.402 RESID 19 (V): CB 31.990 31.990 31.680 0.310 RESID 19 (V): H 7.400 7.400 7.181 0.219 RESID 20 (F): N 118.120 118.120 119.072 -0.952 RESID 20 (F): HA 4.330 4.330 4.182 0.148 RESID 20 (F): C 175.750 175.750 175.836 -0.086 RESID 20 (F): CA 58.791 58.791 59.347 -0.556 RESID 20 (F): CB 39.980 39.980 39.530 0.450 RESID 20 (F): H 7.260 7.260 7.131 0.129 RESID 21 (D): N 120.640 120.640 119.188 1.452 RESID 21 (D): HA 5.130 5.130 4.517 0.613 RESID 21 (D): C 176.520 176.520 176.232 0.288 RESID 21 (D): CA 52.540 52.540 53.160 -0.620 RESID 21 (D): CB 39.980 39.980 40.200 -0.220 RESID 21 (D): H 7.910 7.910 8.128 -0.218 RESID 22 (R): N 124.740 124.740 125.374 -0.634 RESID 22 (R): HA 4.130 4.130 4.227 -0.097 RESID 22 (R): C 177.980 177.980 177.001 0.979 RESID 22 (R): CA 58.431 58.431 57.438 0.993 RESID 22 (R): CB 30.390 30.390 30.450 -0.059 RESID 22 (R): H 8.120 8.120 7.665 0.455 RESID 23 (D): N 116.400 116.400 118.644 -2.244 RESID 23 (D): HA 4.750 4.750 4.449 0.301 RESID 23 (D): C 176.750 176.750 176.812 -0.062 RESID 23 (D): CA 54.721 54.721 55.225 -0.504 RESID 23 (D): CB 41.220 41.220 40.805 0.415 RESID 23 (D): H 8.670 8.670 8.028 0.642 RESID 24 (G): N 110.310 110.310 106.644 3.666 RESID 24 (G): C 175.410 175.410 174.798 0.612 RESID 24 (G): CA 47.064 47.064 45.129 1.935 RESID 24 (G): H 8.000 8.000 8.029 -0.029 RESID 25 (N): N 118.870 118.870 118.649 0.221 RESID 25 (N): HA 4.860 4.860 4.411 0.449 RESID 25 (N): C 176.610 176.610 176.631 -0.021 RESID 25 (N): CA 53.150 53.150 53.796 -0.646 RESID 25 (N): CB 39.430 39.430 38.873 0.557 RESID 25 (N): H 9.250 9.250 8.389 0.861 RESID 26 (G): N 110.130 110.130 106.801 3.329 RESID 26 (G): C 173.300 173.300 173.023 0.277 RESID 26 (G): CA 45.590 45.590 45.520 0.070 RESID 26 (G): H 10.110 10.110 8.234 1.876 RESID 27 (Y): N 118.030 118.030 117.001 1.029 RESID 27 (Y): HA 5.650 5.650 5.507 0.143 RESID 27 (Y): C 176.130 176.130 173.553 2.577 RESID 27 (Y): CA 57.291 57.291 55.797 1.494 RESID 27 (Y): CB 41.490 41.490 40.632 0.858 RESID 27 (Y): H 8.010 8.010 7.221 0.789 RESID 28 (V): N 111.260 111.260 117.669 -6.409 RESID 28 (V): HA 5.140 5.140 4.745 0.395 RESID 28 (V): C 175.330 175.330 175.167 0.163 RESID 28 (V): CA 59.091 59.091 59.226 -0.135 RESID 28 (V): CB 36.340 36.340 35.965 0.375 RESID 28 (V): H 8.810 8.810 9.007 -0.197 RESID 29 (T): N 111.560 111.560 115.760 -4.200 RESID 29 (T): HA 4.680 4.680 4.663 0.017 RESID 29 (T): C 176.260 176.260 175.907 0.353 RESID 29 (T): CA 60.761 60.761 62.557 -1.796 RESID 29 (T): CB 69.981 69.981 69.324 0.657 RESID 29 (T): H 7.450 7.450 8.477 -1.027 RESID 30 (V): N 119.990 119.990 123.688 -3.698 RESID 30 (V): HA 3.560 3.560 3.881 -0.321 RESID 30 (V): C 177.080 177.080 176.665 0.415 RESID 30 (V): CA 65.941 65.941 64.637 1.304 RESID 30 (V): CB 31.400 31.400 31.793 -0.393 RESID 30 (V): H 7.990 7.990 7.935 0.055 RESID 31 (D): N 117.730 117.730 120.854 -3.124 RESID 31 (D): HA 4.320 4.320 4.268 0.052 RESID 31 (D): C 178.650 178.650 177.744 0.906 RESID 31 (D): CA 57.411 57.411 57.400 0.011 RESID 31 (D): CB 40.710 40.710 40.778 -0.068 RESID 31 (D): H 8.060 8.060 8.319 -0.259 RESID 32 (Y): N 121.060 121.060 120.043 1.017 RESID 32 (Y): HA 4.200 4.200 3.996 0.204 RESID 32 (Y): C 177.040 177.040 177.281 -0.241 RESID 32 (Y): CA 61.171 61.171 60.887 0.284 RESID 32 (Y): CB 37.840 37.840 38.259 -0.419 RESID 32 (Y): H 7.760 7.760 7.371 0.389 RESID 33 (L): N 120.480 120.480 120.020 0.460 RESID 33 (L): HA 3.950 3.950 4.167 -0.217 RESID 33 (L): C 178.060 178.060 178.727 -0.667 RESID 33 (L): CA 58.780 58.780 58.656 0.124 RESID 33 (L): CB 42.140 42.140 42.068 0.072 RESID 33 (L): H 8.170 8.170 7.892 0.278 RESID 34 (R): N 115.900 115.900 117.555 -1.655 RESID 34 (R): HA 3.690 3.690 4.007 -0.317 RESID 34 (R): C 178.210 178.210 178.570 -0.360 RESID 34 (R): CA 60.381 60.381 59.847 0.534 RESID 34 (R): CB 30.330 30.330 29.931 0.399 RESID 34 (R): H 8.260 8.260 7.827 0.432 RESID 35 (K): N 119.800 119.800 119.338 0.462 RESID 35 (K): HA 3.960 3.960 3.925 0.035 RESID 35 (K): CA 59.851 59.851 59.592 0.259 RESID 35 (K): CB 32.610 32.610 31.874 0.736 RESID 35 (K): H 7.460 7.460 7.155 0.305 RESID 36 (V): N 119.380 119.380 119.324 0.056 RESID 36 (V): HA 3.500 3.500 3.558 -0.058 RESID 36 (V): C 178.790 178.790 177.391 1.399 RESID 36 (V): CA 66.191 66.191 65.370 0.821 RESID 36 (V): CB 31.820 31.820 31.456 0.364 RESID 36 (V): H 8.020 8.020 7.066 0.954 RESID 37 (L): N 116.970 116.970 117.449 -0.479 RESID 37 (L): HA 4.060 4.060 4.140 -0.080 RESID 37 (L): C 179.560 179.560 177.666 1.894 RESID 37 (L): CA 57.991 57.991 56.990 1.001 RESID 37 (L): CB 41.010 41.010 41.501 -0.491 RESID 37 (L): H 8.250 8.250 7.421 0.829 RESID 38 (N): N 116.710 116.710 116.193 0.517 RESID 38 (N): HA 4.580 4.580 4.472 0.108 RESID 38 (N): C 177.520 177.520 177.911 -0.391 RESID 38 (N): CA 55.950 55.950 55.541 0.409 RESID 38 (N): CB 39.090 39.090 39.012 0.078 RESID 38 (N): H 8.120 8.120 7.633 0.486 RESID 39 (E): N 118.700 118.700 121.235 -2.535 RESID 39 (E): HA 4.250 4.250 4.049 0.201 RESID 39 (E): C 177.680 177.680 178.640 -0.960 RESID 39 (E): CA 57.801 57.801 59.077 -1.276 RESID 39 (E): CB 29.570 29.570 29.483 0.087 RESID 39 (E): H 7.800 7.800 8.068 -0.268 RESID 40 (L): N 118.760 118.760 117.429 1.331 RESID 40 (L): HA 4.370 4.370 4.449 -0.079 RESID 40 (L): C 177.940 177.940 178.325 -0.385 RESID 40 (L): CA 55.751 55.751 54.746 1.005 RESID 40 (L): CB 42.130 42.130 41.116 1.014 RESID 40 (L): H 7.710 7.710 7.731 -0.021 RESID 41 (G): N 106.700 106.700 107.641 -0.941 RESID 41 (G): CA 46.100 46.100 45.935 0.165 RESID 41 (G): H 7.780 7.780 7.565 0.215 RESID 42 (D): N 120.920 120.920 120.586 0.334 RESID 42 (D): HA 4.560 4.560 4.528 0.032 RESID 42 (D): C 176.280 176.280 177.068 -0.788 RESID 42 (D): CA 54.891 54.891 56.145 -1.254 RESID 42 (D): CB 40.410 40.410 40.868 -0.458 RESID 42 (D): H 8.440 8.440 7.824 0.616 RESID 43 (M): N 118.550 118.550 117.181 1.369 RESID 43 (M): HA 4.380 4.380 4.457 -0.077 RESID 43 (M): C 175.810 175.810 175.454 0.356 RESID 43 (M): CA 56.801 56.801 55.765 1.036 RESID 43 (M): CB 33.140 33.140 34.177 -1.037 RESID 43 (M): H 8.180 8.180 7.753 0.427 RESID 44 (M): N 119.050 119.050 116.030 3.020 RESID 44 (M): HA 4.870 4.870 5.002 -0.132 RESID 44 (M): CA 53.170 53.170 52.757 0.413 RESID 44 (M): CB 33.870 33.870 34.545 -0.675 RESID 44 (M): H 7.920 7.920 7.400 0.520 RESID 45 (P): HA 4.530 4.530 4.660 -0.130 RESID 45 (P): C 177.450 177.450 176.253 1.197 RESID 45 (P): CA 62.751 62.751 63.289 -0.538 RESID 45 (P): CB 32.340 32.340 31.838 0.502 RESID 46 (A): N 126.480 126.480 127.275 -0.795 RESID 46 (A): HA 4.090 4.090 4.075 0.015 RESID 46 (A): CA 55.531 55.531 54.565 0.966 RESID 46 (A): CB 18.870 18.870 19.119 -0.248 RESID 46 (A): H 8.660 8.660 8.436 0.224 RESID 47 (D): N 115.320 115.320 118.772 -3.452 RESID 47 (D): HA 4.400 4.400 4.663 -0.263 RESID 47 (D): C 179.710 179.710 178.002 1.708 RESID 47 (D): CA 56.701 56.701 56.852 -0.151 RESID 47 (D): CB 39.690 39.690 40.196 -0.506 RESID 47 (D): H 8.840 8.840 8.603 0.237 RESID 48 (E): N 120.590 120.590 119.514 1.076 RESID 48 (E): HA 4.270 4.270 4.174 0.096 RESID 48 (E): C 178.700 178.700 179.071 -0.371 RESID 48 (E): CA 58.521 58.521 59.053 -0.532 RESID 48 (E): CB 29.900 29.900 29.263 0.637 RESID 48 (E): H 7.580 7.580 8.605 -1.025 RESID 49 (I): N 119.990 119.990 119.898 0.092 RESID 49 (I): HA 3.780 3.780 3.842 -0.062 RESID 49 (I): C 177.640 177.640 178.060 -0.420 RESID 49 (I): CA 65.131 65.131 65.226 -0.095 RESID 49 (I): CB 37.700 37.700 38.154 -0.454 RESID 49 (I): H 7.690 7.690 7.756 -0.066 RESID 50 (E): N 117.290 117.290 118.740 -1.450 RESID 50 (E): HA 3.970 3.970 4.115 -0.145 RESID 50 (E): C 179.400 179.400 178.805 0.595 RESID 50 (E): CA 59.181 59.181 59.362 -0.181 RESID 50 (E): CB 28.650 28.650 29.012 -0.362 RESID 50 (E): H 8.040 8.040 8.373 -0.333 RESID 51 (E): N 119.160 119.160 120.921 -1.761 RESID 51 (E): HA 4.220 4.220 3.954 0.266 RESID 51 (E): C 179.810 179.810 178.994 0.816 RESID 51 (E): CA 59.451 59.451 59.183 0.268 RESID 51 (E): CB 29.310 29.310 29.665 -0.355 RESID 51 (E): H 7.750 7.750 7.558 0.192 RESID 52 (M): N 118.780 118.780 117.819 0.961 RESID 52 (M): HA 4.200 4.200 4.379 -0.179 RESID 52 (M): CA 59.191 59.191 57.937 1.254 RESID 52 (M): CB 33.580 33.580 32.317 1.263 RESID 52 (M): H 7.998 7.998 7.924 0.074 RESID 53 (I): N 120.910 120.910 119.999 0.911 RESID 53 (I): HA 3.530 3.530 3.377 0.153 RESID 53 (I): C 177.086 177.086 177.997 -0.911 RESID 53 (I): CA 66.669 66.669 65.056 1.613 RESID 53 (I): CB 37.680 37.680 37.617 0.063 RESID 53 (I): H 8.420 8.420 8.124 0.296 RESID 54 (Y): N 119.030 119.030 118.331 0.699 RESID 54 (Y): HA 4.300 4.300 4.125 0.175 RESID 54 (Y): C 177.910 177.910 177.956 -0.046 RESID 54 (Y): CA 60.771 60.771 60.545 0.226 RESID 54 (Y): CB 37.550 37.550 37.618 -0.068 RESID 54 (Y): H 7.850 7.850 7.848 0.002 RESID 55 (E): N 115.700 115.700 117.268 -1.568 RESID 55 (E): HA 3.900 3.900 4.141 -0.241 RESID 55 (E): C 178.280 178.280 178.164 0.116 RESID 55 (E): CA 58.391 58.391 58.044 0.347 RESID 55 (E): CB 29.510 29.510 29.043 0.467 RESID 55 (E): H 7.850 7.850 7.669 0.181 RESID 56 (A): N 119.710 119.710 120.871 -1.161 RESID 56 (A): HA 4.390 4.390 3.941 0.449 RESID 56 (A): C 177.670 177.670 176.238 1.432 RESID 56 (A): CA 53.170 53.170 53.340 -0.170 RESID 56 (A): CB 19.990 19.990 18.741 1.249 RESID 56 (A): H 8.009 8.009 7.562 0.447 RESID 57 (D): N 117.020 117.020 115.914 1.106 RESID 57 (D): HA 5.340 5.340 5.136 0.204 RESID 57 (D): CA 52.310 52.310 50.743 1.567 RESID 57 (D): CB 40.870 40.870 42.029 -1.159 RESID 57 (D): H 8.020 8.020 7.553 0.467 RESID 58 (P): HA 4.310 4.310 4.642 -0.332 RESID 58 (P): C 178.470 178.470 177.555 0.915 RESID 58 (P): CA 65.331 65.331 64.090 1.241 RESID 58 (P): CB 31.630 31.630 32.453 -0.823 RESID 59 (Q): N 115.810 115.810 117.134 -1.324 RESID 59 (Q): HA 4.510 4.510 4.272 0.238 RESID 59 (Q): C 176.290 176.290 175.582 0.708 RESID 59 (Q): CA 54.881 54.881 56.114 -1.234 RESID 59 (Q): CB 27.580 27.580 29.047 -1.467 RESID 59 (Q): H 8.750 8.750 8.256 0.494 RESID 60 (N): N 118.250 118.250 115.272 2.978 RESID 60 (N): HA 4.400 4.400 4.512 -0.112 RESID 60 (N): C 175.330 175.330 174.958 0.372 RESID 60 (N): CA 54.411 54.411 53.846 0.565 RESID 60 (N): CB 36.770 36.770 37.265 -0.495 RESID 60 (N): H 8.350 8.350 8.078 0.272 RESID 61 (S): N 118.650 118.650 114.379 4.271 RESID 61 (S): HA 4.300 4.300 4.553 -0.253 RESID 61 (S): C 176.810 176.810 174.925 1.885 RESID 61 (S): CA 60.881 60.881 58.926 1.955 RESID 61 (S): CB 65.031 65.031 63.948 1.083 RESID 61 (S): H 9.990 9.990 8.086 1.904 RESID 62 (G): N 112.630 112.630 109.783 2.847 RESID 62 (G): C 173.960 173.960 172.791 1.169 RESID 62 (G): CA 45.330 45.330 44.713 0.617 RESID 62 (G): H 10.440 10.440 8.073 2.367 RESID 63 (Y): N 121.250 121.250 119.010 2.240 RESID 63 (Y): HA 5.250 5.250 5.340 -0.090 RESID 63 (Y): C 173.900 173.900 173.713 0.187 RESID 63 (Y): CA 57.271 57.271 57.571 -0.300 RESID 63 (Y): CB 42.760 42.760 42.246 0.513 RESID 63 (Y): H 8.180 8.180 7.877 0.303 RESID 64 (V): N 115.490 115.490 119.318 -3.828 RESID 64 (V): HA 4.480 4.480 4.548 -0.068 RESID 64 (V): C 174.240 174.240 173.913 0.327 RESID 64 (V): CA 60.181 60.181 59.734 0.447 RESID 64 (V): CB 36.590 36.590 36.040 0.550 RESID 64 (V): H 8.930 8.930 9.124 -0.194 RESID 65 (Q): N 128.370 128.370 129.148 -0.778 RESID 65 (Q): HA 4.430 4.430 4.537 -0.107 RESID 65 (Q): C 177.110 177.110 176.600 0.510 RESID 65 (Q): CA 55.171 55.171 54.804 0.367 RESID 65 (Q): CB 27.790 27.790 27.204 0.586 RESID 65 (Q): H 8.870 8.870 8.965 -0.095 RESID 66 (Y): N 124.870 124.870 121.923 2.947 RESID 66 (Y): HA 4.010 4.010 3.985 0.025 RESID 66 (Y): C 176.650 176.650 176.693 -0.043 RESID 66 (Y): CA 60.281 60.281 60.720 -0.439 RESID 66 (Y): CB 37.510 37.510 37.070 0.440 RESID 66 (Y): H 7.490 7.490 8.035 -0.545 RESID 67 (E): N 125.080 125.080 118.843 6.237 RESID 67 (E): HA 3.950 3.950 3.812 0.138 RESID 67 (E): C 179.630 179.630 177.855 1.775 RESID 67 (E): CA 60.741 60.741 59.256 1.485 RESID 67 (E): CB 28.910 28.910 28.748 0.162 RESID 67 (E): H 9.010 9.010 7.976 1.034 RESID 68 (T): N 114.620 114.620 113.061 1.559 RESID 68 (T): HA 4.000 4.000 4.120 -0.120 RESID 68 (T): C 176.510 176.510 175.731 0.779 RESID 68 (T): CA 64.921 64.921 64.492 0.429 RESID 68 (T): CB 68.451 68.451 68.944 -0.493 RESID 68 (T): H 7.550 7.550 7.385 0.165 RESID 69 (F): N 122.710 122.710 122.324 0.386 RESID 69 (F): HA 4.130 4.130 4.382 -0.252 RESID 69 (F): C 177.160 177.160 176.531 0.629 RESID 69 (F): CA 61.791 61.791 60.767 1.024 RESID 69 (F): CB 40.070 40.070 39.586 0.484 RESID 69 (F): H 7.740 7.740 7.684 0.056 RESID 70 (V): N 116.340 116.340 117.773 -1.433 RESID 70 (V): HA 3.690 3.690 3.486 0.204 RESID 70 (V): C 178.010 178.010 177.788 0.222 RESID 70 (V): CA 66.391 66.391 65.848 0.543 RESID 70 (V): CB 31.620 31.620 31.176 0.444 RESID 70 (V): H 8.600 8.600 8.299 0.301 RESID 71 (G): N 105.990 105.990 106.570 -0.580 RESID 71 (G): C 174.980 174.980 174.647 0.333 RESID 71 (G): CA 46.750 46.750 46.532 0.218 RESID 71 (G): H 7.690 7.690 7.890 -0.200 RESID 72 (M): N 117.740 117.740 117.751 -0.011 RESID 72 (M): HA 4.260 4.260 4.631 -0.371 RESID 72 (M): C 176.400 176.400 176.927 -0.527 RESID 72 (M): CA 56.611 56.611 54.514 2.097 RESID 72 (M): CB 33.000 33.000 33.164 -0.164 RESID 72 (M): H 7.450 7.450 7.487 -0.036 RESID 73 (L): N 118.370 118.370 117.830 0.540 RESID 73 (L): HA 4.020 4.020 2.815 1.205 RESID 73 (L): C 176.700 176.700 179.120 -2.420 RESID 73 (L): CA 55.521 55.521 56.917 -1.396 RESID 73 (L): CB 43.100 43.100 41.615 1.484 RESID 73 (L): H 7.380 7.380 7.322 0.058 RESID 74 (F): N 117.280 117.280 114.635 2.645 RESID 74 (F): HA 4.490 4.490 4.205 0.285 RESID 74 (F): C 175.380 175.380 176.279 -0.899 RESID 74 (F): CA 57.381 57.381 59.670 -2.289 RESID 74 (F): CB 38.410 38.410 38.806 -0.396 RESID 74 (F): H 7.830 7.830 7.765 0.065 RESID 75 (L): N 120.310 120.310 117.828 2.482 RESID 75 (L): HA 4.150 4.150 4.454 -0.304 RESID 75 (L): C 176.640 176.640 176.739 -0.099 RESID 75 (L): CA 55.451 55.451 54.078 1.373 RESID 75 (L): CB 41.790 41.790 39.949 1.841 RESID 75 (L): H 7.270 7.270 7.727 -0.457 RESID 76 (W): N 119.350 119.350 121.016 -1.666 RESID 76 (W): HA 4.810 4.810 4.499 0.311 RESID 76 (W): C 175.050 175.050 176.725 -1.675 RESID 76 (W): CA 57.081 57.081 56.490 0.591 RESID 76 (W): CB 29.700 29.700 29.029 0.671 RESID 76 (W): H 7.870 7.870 7.279 0.591 N HA C CA CB H RESID 4 (M): -0.021 0.088 ----- -0.140 0.132 0.270 RESID 5 (N): -2.502 ----- ----- 0.652 -0.648 0.043 RESID 6 (H): ----- 0.001 0.649 0.803 1.894 ----- RESID 7 (I): -3.083 0.169 -0.485 0.151 0.045 0.313 RESID 8 (N): -1.762 0.177 0.348 0.419 1.385 -0.027 RESID 9 (T): -4.198 0.064 -1.099 -1.018 1.435 0.187 RESID 10 (K): -3.943 -0.740 -0.188 1.621 0.191 -0.384 RESID 11 (A): -3.973 -0.153 0.937 0.453 -0.064 -0.093 RESID 12 (Q): -1.033 -0.117 0.464 0.007 1.034 0.109 RESID 13 (V): 1.868 -0.303 -0.870 1.016 0.223 0.603 RESID 14 (I): -0.033 -0.212 -0.245 0.714 -0.600 0.969 RESID 15 (E): -0.944 -0.156 -0.262 0.493 -0.126 -0.165 RESID 16 (A): -1.553 -0.022 1.254 0.019 -0.330 -0.144 RESID 17 (F): 0.401 0.151 0.182 -1.857 -0.258 0.018 RESID 18 (K): 1.154 -0.387 1.824 1.389 0.083 0.688 RESID 19 (V): -1.960 -0.126 0.000 -0.402 0.310 0.219 RESID 20 (F): -0.952 0.148 -0.086 -0.556 0.450 0.129 RESID 21 (D): 1.452 0.613 0.288 -0.620 -0.220 -0.218 RESID 22 (R): -0.634 -0.097 0.979 0.993 -0.059 0.455 RESID 23 (D): -2.244 0.301 -0.062 -0.504 0.415 0.642 RESID 24 (G): 3.666 ----- 0.612 1.935 ----- -0.029 RESID 25 (N): 0.221 0.449 -0.021 -0.646 0.557 0.861 RESID 26 (G): 3.329 ----- 0.277 0.070 ----- 1.876 RESID 27 (Y): 1.029 0.143 2.577 1.494 0.858 0.789 RESID 28 (V): -6.409 0.395 0.163 -0.135 0.375 -0.197 RESID 29 (T): -4.200 0.017 0.353 -1.796 0.657 -1.027 RESID 30 (V): -3.698 -0.321 0.415 1.304 -0.393 0.055 RESID 31 (D): -3.124 0.052 0.906 0.011 -0.068 -0.259 RESID 32 (Y): 1.017 0.204 -0.241 0.284 -0.419 0.389 RESID 33 (L): 0.460 -0.217 -0.667 0.124 0.072 0.278 RESID 34 (R): -1.655 -0.317 -0.360 0.534 0.399 0.432 RESID 35 (K): 0.462 0.035 ----- 0.259 0.736 0.305 RESID 36 (V): 0.056 -0.058 1.399 0.821 0.364 0.954 RESID 37 (L): -0.479 -0.080 1.894 1.001 -0.491 0.829 RESID 38 (N): 0.517 0.108 -0.391 0.409 0.078 0.486 RESID 39 (E): -2.535 0.201 -0.960 -1.276 0.087 -0.268 RESID 40 (L): 1.331 -0.079 -0.385 1.005 1.014 -0.021 RESID 41 (G): -0.941 ----- ----- 0.165 ----- 0.215 RESID 42 (D): 0.334 0.032 -0.788 -1.254 -0.458 0.616 RESID 43 (M): 1.369 -0.077 0.356 1.036 -1.037 0.427 RESID 44 (M): 3.020 -0.132 ----- 0.413 -0.675 0.520 RESID 45 (P): ----- -0.130 1.197 -0.538 0.502 ----- RESID 46 (A): -0.795 0.015 ----- 0.966 -0.248 0.224 RESID 47 (D): -3.452 -0.263 1.708 -0.151 -0.506 0.237 RESID 48 (E): 1.076 0.096 -0.371 -0.532 0.637 -1.025 RESID 49 (I): 0.092 -0.062 -0.420 -0.095 -0.454 -0.066 RESID 50 (E): -1.450 -0.145 0.595 -0.181 -0.362 -0.333 RESID 51 (E): -1.761 0.266 0.816 0.268 -0.355 0.192 RESID 52 (M): 0.961 -0.179 ----- 1.254 1.263 0.074 RESID 53 (I): 0.911 0.153 -0.911 1.613 0.063 0.296 RESID 54 (Y): 0.699 0.175 -0.046 0.226 -0.068 0.002 RESID 55 (E): -1.568 -0.241 0.116 0.347 0.467 0.181 RESID 56 (A): -1.161 0.449 1.432 -0.170 1.249 0.447 RESID 57 (D): 1.106 0.204 ----- 1.567 -1.159 0.467 RESID 58 (P): ----- -0.332 0.915 1.241 -0.823 ----- RESID 59 (Q): -1.324 0.238 0.708 -1.234 -1.467 0.494 RESID 60 (N): 2.978 -0.112 0.372 0.565 -0.495 0.272 RESID 61 (S): 4.271 -0.253 1.885 1.955 1.083 1.904 RESID 62 (G): 2.847 ----- 1.169 0.617 ----- 2.367 RESID 63 (Y): 2.240 -0.090 0.187 -0.300 0.513 0.303 RESID 64 (V): -3.828 -0.068 0.327 0.447 0.550 -0.194 RESID 65 (Q): -0.778 -0.107 0.510 0.367 0.586 -0.095 RESID 66 (Y): 2.947 0.025 -0.043 -0.439 0.440 -0.545 RESID 67 (E): 6.237 0.138 1.775 1.485 0.162 1.034 RESID 68 (T): 1.559 -0.120 0.779 0.429 -0.493 0.165 RESID 69 (F): 0.386 -0.252 0.629 1.024 0.484 0.056 RESID 70 (V): -1.433 0.204 0.222 0.543 0.444 0.301 RESID 71 (G): -0.580 ----- 0.333 0.218 ----- -0.200 RESID 72 (M): -0.011 -0.371 -0.527 2.097 -0.164 -0.036 RESID 73 (L): 0.540 1.205 -2.420 -1.396 1.484 0.058 RESID 74 (F): 2.645 0.285 -0.899 -2.289 -0.396 0.065 RESID 75 (L): 2.482 -0.304 -0.099 1.373 1.841 -0.457 RESID 76 (W): -1.666 0.311 -1.675 0.591 0.671 0.591 DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 70 Average Difference: 0.229 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 77 Average Difference: -0.027 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 65 Average Difference: -0.262 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 74 Average Difference: -0.262 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.735 ppm Count: 69 Average Difference: -0.204 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 70 Average Difference: -0.252 +/- 0.558 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.222 -1.152 RESID 3 (H): CB 31.760 31.760 30.527 1.233 RESID 4 (M): N 120.140 120.140 118.704 1.436 RESID 4 (M): HA 4.390 4.390 4.229 0.161 RESID 4 (M): CA 55.160 55.160 56.515 -1.355 RESID 4 (M): CB 32.400 32.400 32.954 -0.554 RESID 4 (M): H 8.380 8.380 8.055 0.325 RESID 5 (N): N 119.370 119.370 115.054 4.316 RESID 5 (N): CA 53.670 53.670 53.231 0.439 RESID 5 (N): CB 38.690 38.690 38.379 0.311 RESID 5 (N): H 8.360 8.360 8.261 0.099 RESID 6 (H): HA 4.700 4.700 4.546 0.154 RESID 6 (H): C 174.900 174.900 174.574 0.326 RESID 6 (H): CA 56.100 56.100 56.303 -0.203 RESID 6 (H): CB 29.920 29.920 27.493 2.427 RESID 7 (I): N 121.430 121.430 125.504 -4.074 RESID 7 (I): HA 4.080 4.080 4.323 -0.243 RESID 7 (I): C 175.940 175.940 174.352 1.588 RESID 7 (I): CA 61.711 61.711 60.400 1.311 RESID 7 (I): CB 38.560 38.560 39.711 -1.151 RESID 7 (I): H 8.090 8.090 7.802 0.288 RESID 8 (N): N 121.280 121.280 127.919 -6.639 RESID 8 (N): HA 4.880 4.880 4.909 -0.029 RESID 8 (N): C 175.360 175.360 174.356 1.004 RESID 8 (N): CA 53.630 53.630 53.379 0.251 RESID 8 (N): CB 39.590 39.590 38.291 1.299 RESID 8 (N): H 8.520 8.520 8.744 -0.224 RESID 9 (T): N 112.710 112.710 117.822 -5.112 RESID 9 (T): HA 4.370 4.370 4.528 -0.158 RESID 9 (T): C 174.690 174.690 174.409 0.281 RESID 9 (T): CA 62.100 62.100 61.347 0.753 RESID 9 (T): CB 71.021 71.021 70.422 0.599 RESID 9 (T): H 8.020 8.020 8.089 -0.069 RESID 10 (K): N 122.130 122.130 124.958 -2.828 RESID 10 (K): HA 3.260 3.260 4.028 -0.768 RESID 10 (K): C 177.710 177.710 177.437 0.273 RESID 10 (K): CA 60.200 60.200 58.421 1.779 RESID 10 (K): CB 32.070 32.070 31.930 0.140 RESID 10 (K): H 8.390 8.390 8.847 -0.457 RESID 11 (A): N 118.760 118.760 122.730 -3.970 RESID 11 (A): HA 4.040 4.040 4.003 0.037 RESID 11 (A): C 180.540 180.540 179.459 1.081 RESID 11 (A): CA 54.991 54.991 54.862 0.129 RESID 11 (A): CB 18.050 18.050 18.475 -0.425 RESID 11 (A): H 8.120 8.120 7.594 0.526 RESID 12 (Q): N 116.840 116.840 117.235 -0.395 RESID 12 (Q): HA 4.040 4.040 4.108 -0.068 RESID 12 (Q): C 178.940 178.940 178.581 0.359 RESID 12 (Q): CA 58.561 58.561 58.104 0.457 RESID 12 (Q): CB 29.120 29.120 28.392 0.728 RESID 12 (Q): H 7.700 7.700 7.631 0.069 RESID 13 (V): N 121.610 121.610 120.586 1.024 RESID 13 (V): HA 3.460 3.460 3.703 -0.243 RESID 13 (V): C 176.920 176.920 177.365 -0.445 RESID 13 (V): CA 66.491 66.491 64.655 1.836 RESID 13 (V): CB 31.310 31.310 31.591 -0.281 RESID 13 (V): H 7.990 7.990 7.287 0.703 RESID 14 (I): N 118.850 118.850 120.047 -1.197 RESID 14 (I): HA 3.800 3.800 3.802 -0.002 RESID 14 (I): C 178.130 178.130 178.062 0.068 RESID 14 (I): CA 65.410 65.410 65.158 0.252 RESID 14 (I): CB 37.170 37.170 37.563 -0.393 RESID 14 (I): H 8.220 8.220 7.397 0.823 RESID 15 (E): N 118.090 118.090 119.063 -0.973 RESID 15 (E): HA 3.960 3.960 4.040 -0.080 RESID 15 (E): C 178.310 178.310 178.868 -0.558 RESID 15 (E): CA 59.340 59.340 59.314 0.026 RESID 15 (E): CB 29.260 29.260 28.726 0.534 RESID 15 (E): H 7.940 7.940 8.076 -0.136 RESID 16 (A): N 120.860 120.860 122.131 -1.271 RESID 16 (A): HA 4.130 4.130 4.102 0.028 RESID 16 (A): C 180.840 180.840 179.843 0.997 RESID 16 (A): CA 54.801 54.801 54.908 -0.107 RESID 16 (A): CB 17.790 17.790 18.143 -0.353 RESID 16 (A): H 7.560 7.560 7.536 0.024 RESID 17 (F): N 116.830 116.830 116.537 0.293 RESID 17 (F): HA 4.390 4.390 4.233 0.157 RESID 17 (F): C 177.550 177.550 177.629 -0.079 RESID 17 (F): CA 59.931 59.931 61.466 -1.535 RESID 17 (F): CB 37.890 37.890 38.167 -0.277 RESID 17 (F): H 7.730 7.730 7.712 0.018 RESID 18 (K): N 119.360 119.360 119.514 -0.154 RESID 18 (K): HA 3.970 3.970 4.201 -0.231 RESID 18 (K): C 178.860 178.860 178.259 0.601 RESID 18 (K): CA 59.631 59.631 57.870 1.761 RESID 18 (K): CB 32.460 32.460 31.681 0.779 RESID 18 (K): H 8.290 8.290 7.861 0.429 RESID 19 (V): N 116.479 116.479 118.901 -2.422 RESID 19 (V): HA 3.650 3.650 3.726 -0.076 RESID 19 (V): C 177.020 177.020 178.508 -1.488 RESID 19 (V): CA 65.051 65.051 66.016 -0.965 RESID 19 (V): CB 31.990 31.990 31.694 0.296 RESID 19 (V): H 7.400 7.400 7.461 -0.061 RESID 20 (F): N 118.120 118.120 119.779 -1.659 RESID 20 (F): HA 4.330 4.330 4.013 0.317 RESID 20 (F): C 175.750 175.750 176.051 -0.301 RESID 20 (F): CA 58.791 58.791 60.230 -1.439 RESID 20 (F): CB 39.980 39.980 39.092 0.888 RESID 20 (F): H 7.260 7.260 7.347 -0.087 RESID 21 (D): N 120.640 120.640 117.983 2.657 RESID 21 (D): HA 5.130 5.130 4.605 0.525 RESID 21 (D): C 176.520 176.520 175.885 0.635 RESID 21 (D): CA 52.540 52.540 52.254 0.286 RESID 21 (D): CB 39.980 39.980 40.278 -0.298 RESID 21 (D): H 7.910 7.910 7.919 -0.009 RESID 22 (R): N 124.740 124.740 119.186 5.554 RESID 22 (R): HA 4.130 4.130 4.136 -0.006 RESID 22 (R): C 177.980 177.980 177.411 0.569 RESID 22 (R): CA 58.431 58.431 58.264 0.167 RESID 22 (R): CB 30.390 30.390 30.171 0.219 RESID 22 (R): H 8.120 8.120 7.292 0.828 RESID 23 (D): N 116.400 116.400 116.938 -0.538 RESID 23 (D): HA 4.750 4.750 4.435 0.315 RESID 23 (D): C 176.750 176.750 176.565 0.185 RESID 23 (D): CA 54.721 54.721 54.447 0.274 RESID 23 (D): CB 41.220 41.220 41.296 -0.076 RESID 23 (D): H 8.670 8.670 8.043 0.627 RESID 24 (G): N 110.310 110.310 107.210 3.100 RESID 24 (G): C 175.410 175.410 174.785 0.625 RESID 24 (G): CA 47.064 47.064 45.113 1.951 RESID 24 (G): H 8.000 8.000 7.666 0.334 RESID 25 (N): N 118.870 118.870 119.137 -0.267 RESID 25 (N): HA 4.860 4.860 4.490 0.370 RESID 25 (N): C 176.610 176.610 176.309 0.301 RESID 25 (N): CA 53.150 53.150 53.870 -0.720 RESID 25 (N): CB 39.430 39.430 38.662 0.768 RESID 25 (N): H 9.250 9.250 8.437 0.813 RESID 26 (G): N 110.130 110.130 106.590 3.540 RESID 26 (G): C 173.300 173.300 172.851 0.449 RESID 26 (G): CA 45.590 45.590 45.295 0.295 RESID 26 (G): H 10.110 10.110 8.427 1.683 RESID 27 (Y): N 118.030 118.030 115.399 2.631 RESID 27 (Y): HA 5.650 5.650 4.742 0.908 RESID 27 (Y): C 176.130 176.130 173.224 2.906 RESID 27 (Y): CA 57.291 57.291 55.912 1.379 RESID 27 (Y): CB 41.490 41.490 40.810 0.680 RESID 27 (Y): H 8.010 8.010 6.866 1.144 RESID 28 (V): N 111.260 111.260 114.281 -3.021 RESID 28 (V): HA 5.140 5.140 4.918 0.222 RESID 28 (V): C 175.330 175.330 175.663 -0.333 RESID 28 (V): CA 59.091 59.091 59.469 -0.378 RESID 28 (V): CB 36.340 36.340 35.258 1.083 RESID 28 (V): H 8.810 8.810 8.792 0.018 RESID 29 (T): N 111.560 111.560 109.997 1.563 RESID 29 (T): HA 4.680 4.680 5.212 -0.532 RESID 29 (T): C 176.260 176.260 176.207 0.053 RESID 29 (T): CA 60.761 60.761 60.499 0.262 RESID 29 (T): CB 69.981 69.981 70.970 -0.989 RESID 29 (T): H 7.450 7.450 8.453 -1.003 RESID 30 (V): N 119.990 119.990 121.820 -1.830 RESID 30 (V): HA 3.560 3.560 3.840 -0.280 RESID 30 (V): C 177.080 177.080 176.723 0.357 RESID 30 (V): CA 65.941 65.941 64.534 1.407 RESID 30 (V): CB 31.400 31.400 31.678 -0.278 RESID 30 (V): H 7.990 7.990 8.417 -0.427 RESID 31 (D): N 117.730 117.730 121.257 -3.527 RESID 31 (D): HA 4.320 4.320 4.323 -0.003 RESID 31 (D): C 178.650 178.650 177.630 1.020 RESID 31 (D): CA 57.411 57.411 58.085 -0.674 RESID 31 (D): CB 40.710 40.710 40.845 -0.135 RESID 31 (D): H 8.060 8.060 8.218 -0.158 RESID 32 (Y): N 121.060 121.060 120.136 0.924 RESID 32 (Y): HA 4.200 4.200 3.964 0.236 RESID 32 (Y): C 177.040 177.040 177.199 -0.159 RESID 32 (Y): CA 61.171 61.171 60.747 0.424 RESID 32 (Y): CB 37.840 37.840 37.932 -0.092 RESID 32 (Y): H 7.760 7.760 7.393 0.367 RESID 33 (L): N 120.480 120.480 120.470 0.010 RESID 33 (L): HA 3.950 3.950 4.110 -0.160 RESID 33 (L): C 178.060 178.060 178.690 -0.630 RESID 33 (L): CA 58.780 58.780 58.911 -0.132 RESID 33 (L): CB 42.140 42.140 42.092 0.048 RESID 33 (L): H 8.170 8.170 7.820 0.350 RESID 34 (R): N 115.900 115.900 117.525 -1.625 RESID 34 (R): HA 3.690 3.690 3.957 -0.267 RESID 34 (R): C 178.210 178.210 178.696 -0.486 RESID 34 (R): CA 60.381 60.381 59.492 0.888 RESID 34 (R): CB 30.330 30.330 30.102 0.228 RESID 34 (R): H 8.260 8.260 7.953 0.307 RESID 35 (K): N 119.800 119.800 119.628 0.172 RESID 35 (K): HA 3.960 3.960 4.001 -0.041 RESID 35 (K): CA 59.851 59.851 59.290 0.561 RESID 35 (K): CB 32.610 32.610 32.310 0.300 RESID 35 (K): H 7.460 7.460 7.424 0.036 RESID 36 (V): N 119.380 119.380 119.101 0.279 RESID 36 (V): HA 3.500 3.500 3.644 -0.144 RESID 36 (V): C 178.790 178.790 177.153 1.637 RESID 36 (V): CA 66.191 66.191 64.379 1.812 RESID 36 (V): CB 31.820 31.820 31.747 0.073 RESID 36 (V): H 8.020 8.020 7.412 0.608 RESID 37 (L): N 116.970 116.970 119.165 -2.195 RESID 37 (L): HA 4.060 4.060 4.157 -0.097 RESID 37 (L): C 179.560 179.560 178.799 0.761 RESID 37 (L): CA 57.991 57.991 56.774 1.217 RESID 37 (L): CB 41.010 41.010 40.948 0.062 RESID 37 (L): H 8.250 8.250 7.839 0.411 RESID 38 (N): N 116.710 116.710 118.792 -2.082 RESID 38 (N): HA 4.580 4.580 4.451 0.129 RESID 38 (N): C 177.520 177.520 176.256 1.264 RESID 38 (N): CA 55.950 55.950 56.096 -0.146 RESID 38 (N): CB 39.090 39.090 38.556 0.534 RESID 38 (N): H 8.120 8.120 7.830 0.290 RESID 39 (E): N 118.700 118.700 117.919 0.781 RESID 39 (E): HA 4.250 4.250 4.152 0.098 RESID 39 (E): C 177.680 177.680 178.087 -0.407 RESID 39 (E): CA 57.801 57.801 58.356 -0.555 RESID 39 (E): CB 29.570 29.570 29.213 0.357 RESID 39 (E): H 7.800 7.800 7.866 -0.066 RESID 40 (L): N 118.760 118.760 118.354 0.406 RESID 40 (L): HA 4.370 4.370 4.303 0.067 RESID 40 (L): C 177.940 177.940 178.656 -0.716 RESID 40 (L): CA 55.751 55.751 55.653 0.098 RESID 40 (L): CB 42.130 42.130 42.248 -0.118 RESID 40 (L): H 7.710 7.710 7.407 0.303 RESID 41 (G): N 106.700 106.700 106.619 0.081 RESID 41 (G): CA 46.100 46.100 44.485 1.615 RESID 41 (G): H 7.780 7.780 7.676 0.104 RESID 42 (D): N 120.920 120.920 123.090 -2.170 RESID 42 (D): HA 4.560 4.560 4.485 0.075 RESID 42 (D): C 176.280 176.280 177.678 -1.398 RESID 42 (D): CA 54.891 54.891 56.139 -1.248 RESID 42 (D): CB 40.410 40.410 41.773 -1.363 RESID 42 (D): H 8.440 8.440 7.693 0.747 RESID 43 (M): N 118.550 118.550 117.176 1.374 RESID 43 (M): HA 4.380 4.380 4.542 -0.162 RESID 43 (M): C 175.810 175.810 176.448 -0.638 RESID 43 (M): CA 56.801 56.801 56.753 0.048 RESID 43 (M): CB 33.140 33.140 33.161 -0.021 RESID 43 (M): H 8.180 8.180 7.953 0.227 RESID 44 (M): N 119.050 119.050 121.110 -2.060 RESID 44 (M): HA 4.870 4.870 4.817 0.053 RESID 44 (M): CA 53.170 53.170 51.635 1.535 RESID 44 (M): CB 33.870 33.870 31.327 2.543 RESID 44 (M): H 7.920 7.920 7.806 0.114 RESID 45 (P): HA 4.530 4.530 4.409 0.121 RESID 45 (P): C 177.450 177.450 177.616 -0.166 RESID 45 (P): CA 62.751 62.751 63.038 -0.287 RESID 45 (P): CB 32.340 32.340 32.495 -0.155 RESID 46 (A): N 126.480 126.480 127.344 -0.864 RESID 46 (A): HA 4.090 4.090 4.039 0.051 RESID 46 (A): CA 55.531 55.531 54.584 0.947 RESID 46 (A): CB 18.870 18.870 18.523 0.347 RESID 46 (A): H 8.660 8.660 8.672 -0.012 RESID 47 (D): N 115.320 115.320 117.979 -2.659 RESID 47 (D): HA 4.400 4.400 4.314 0.086 RESID 47 (D): C 179.710 179.710 178.368 1.342 RESID 47 (D): CA 56.701 56.701 57.579 -0.878 RESID 47 (D): CB 39.690 39.690 40.828 -1.138 RESID 47 (D): H 8.840 8.840 8.607 0.233 RESID 48 (E): N 120.590 120.590 119.609 0.981 RESID 48 (E): HA 4.270 4.270 4.323 -0.053 RESID 48 (E): C 178.700 178.700 178.868 -0.168 RESID 48 (E): CA 58.521 58.521 58.639 -0.118 RESID 48 (E): CB 29.900 29.900 29.420 0.480 RESID 48 (E): H 7.580 7.580 7.523 0.057 RESID 49 (I): N 119.990 119.990 119.712 0.278 RESID 49 (I): HA 3.780 3.780 3.908 -0.128 RESID 49 (I): C 177.640 177.640 178.436 -0.796 RESID 49 (I): CA 65.131 65.131 64.969 0.162 RESID 49 (I): CB 37.700 37.700 37.788 -0.088 RESID 49 (I): H 7.690 7.690 7.433 0.257 RESID 50 (E): N 117.290 117.290 119.377 -2.087 RESID 50 (E): HA 3.970 3.970 4.020 -0.050 RESID 50 (E): C 179.400 179.400 179.113 0.287 RESID 50 (E): CA 59.181 59.181 59.413 -0.232 RESID 50 (E): CB 28.650 28.650 28.566 0.084 RESID 50 (E): H 8.040 8.040 8.240 -0.200 RESID 51 (E): N 119.160 119.160 118.875 0.285 RESID 51 (E): HA 4.220 4.220 3.638 0.582 RESID 51 (E): C 179.810 179.810 179.162 0.648 RESID 51 (E): CA 59.451 59.451 58.891 0.560 RESID 51 (E): CB 29.310 29.310 29.388 -0.078 RESID 51 (E): H 7.750 7.750 7.396 0.354 RESID 52 (M): N 118.780 118.780 117.250 1.530 RESID 52 (M): HA 4.200 4.200 4.343 -0.143 RESID 52 (M): CA 59.191 59.191 57.475 1.716 RESID 52 (M): CB 33.580 33.580 32.396 1.184 RESID 52 (M): H 7.998 7.998 7.744 0.254 RESID 53 (I): N 120.910 120.910 119.951 0.959 RESID 53 (I): HA 3.530 3.530 3.364 0.166 RESID 53 (I): C 177.086 177.086 177.984 -0.898 RESID 53 (I): CA 66.669 66.669 65.090 1.579 RESID 53 (I): CB 37.680 37.680 37.643 0.037 RESID 53 (I): H 8.420 8.420 8.156 0.264 RESID 54 (Y): N 119.030 119.030 118.663 0.367 RESID 54 (Y): HA 4.300 4.300 4.301 -0.001 RESID 54 (Y): C 177.910 177.910 177.865 0.045 RESID 54 (Y): CA 60.771 60.771 58.274 2.497 RESID 54 (Y): CB 37.550 37.550 37.228 0.322 RESID 54 (Y): H 7.850 7.850 7.894 -0.044 RESID 55 (E): N 115.700 115.700 116.556 -0.856 RESID 55 (E): HA 3.900 3.900 4.296 -0.396 RESID 55 (E): C 178.280 178.280 177.177 1.103 RESID 55 (E): CA 58.391 58.391 57.213 1.178 RESID 55 (E): CB 29.510 29.510 29.004 0.506 RESID 55 (E): H 7.850 7.850 7.708 0.142 RESID 56 (A): N 119.710 119.710 123.206 -3.496 RESID 56 (A): HA 4.390 4.390 4.131 0.259 RESID 56 (A): C 177.670 177.670 177.321 0.349 RESID 56 (A): CA 53.170 53.170 53.615 -0.445 RESID 56 (A): CB 19.990 19.990 19.159 0.831 RESID 56 (A): H 8.009 8.009 7.503 0.506 RESID 57 (D): N 117.020 117.020 117.223 -0.203 RESID 57 (D): HA 5.340 5.340 5.071 0.269 RESID 57 (D): CA 52.310 52.310 50.597 1.713 RESID 57 (D): CB 40.870 40.870 42.325 -1.455 RESID 57 (D): H 8.020 8.020 7.945 0.075 RESID 58 (P): HA 4.310 4.310 4.654 -0.344 RESID 58 (P): C 178.470 178.470 176.668 1.802 RESID 58 (P): CA 65.331 65.331 63.757 1.574 RESID 58 (P): CB 31.630 31.630 32.422 -0.792 RESID 59 (Q): N 115.810 115.810 116.460 -0.650 RESID 59 (Q): HA 4.510 4.510 4.270 0.240 RESID 59 (Q): C 176.290 176.290 175.844 0.446 RESID 59 (Q): CA 54.881 54.881 55.531 -0.650 RESID 59 (Q): CB 27.580 27.580 28.169 -0.589 RESID 59 (Q): H 8.750 8.750 8.150 0.600 RESID 60 (N): N 118.250 118.250 115.038 3.212 RESID 60 (N): HA 4.400 4.400 4.388 0.012 RESID 60 (N): C 175.330 175.330 174.643 0.687 RESID 60 (N): CA 54.411 54.411 54.459 -0.048 RESID 60 (N): CB 36.770 36.770 36.574 0.196 RESID 60 (N): H 8.350 8.350 8.301 0.049 RESID 61 (S): N 118.650 118.650 113.310 5.340 RESID 61 (S): HA 4.300 4.300 4.366 -0.066 RESID 61 (S): C 176.810 176.810 174.241 2.569 RESID 61 (S): CA 60.881 60.881 57.884 2.997 RESID 61 (S): CB 65.031 65.031 63.458 1.573 RESID 61 (S): H 9.990 9.990 7.943 2.047 RESID 62 (G): N 112.630 112.630 108.239 4.391 RESID 62 (G): C 173.960 173.960 174.461 -0.501 RESID 62 (G): CA 45.330 45.330 45.538 -0.208 RESID 62 (G): H 10.440 10.440 8.068 2.372 RESID 63 (Y): N 121.250 121.250 120.889 0.361 RESID 63 (Y): HA 5.250 5.250 4.835 0.415 RESID 63 (Y): C 173.900 173.900 174.789 -0.889 RESID 63 (Y): CA 57.271 57.271 56.459 0.812 RESID 63 (Y): CB 42.760 42.760 36.860 5.900 RESID 63 (Y): H 8.180 8.180 7.526 0.654 RESID 64 (V): N 115.490 115.490 122.398 -6.908 RESID 64 (V): HA 4.480 4.480 4.496 -0.016 RESID 64 (V): C 174.240 174.240 174.566 -0.326 RESID 64 (V): CA 60.181 60.181 59.533 0.647 RESID 64 (V): CB 36.590 36.590 34.528 2.062 RESID 64 (V): H 8.930 8.930 8.461 0.469 RESID 65 (Q): N 128.370 128.370 129.863 -1.493 RESID 65 (Q): HA 4.430 4.430 4.330 0.100 RESID 65 (Q): C 177.110 177.110 176.663 0.447 RESID 65 (Q): CA 55.171 55.171 55.248 -0.077 RESID 65 (Q): CB 27.790 27.790 27.186 0.604 RESID 65 (Q): H 8.870 8.870 8.999 -0.129 RESID 66 (Y): N 124.870 124.870 122.061 2.809 RESID 66 (Y): HA 4.010 4.010 3.967 0.043 RESID 66 (Y): C 176.650 176.650 176.888 -0.238 RESID 66 (Y): CA 60.281 60.281 60.396 -0.115 RESID 66 (Y): CB 37.510 37.510 37.113 0.397 RESID 66 (Y): H 7.490 7.490 8.199 -0.709 RESID 67 (E): N 125.080 125.080 118.621 6.459 RESID 67 (E): HA 3.950 3.950 3.983 -0.033 RESID 67 (E): C 179.630 179.630 177.804 1.826 RESID 67 (E): CA 60.741 60.741 58.936 1.805 RESID 67 (E): CB 28.910 28.910 29.302 -0.392 RESID 67 (E): H 9.010 9.010 8.161 0.849 RESID 68 (T): N 114.620 114.620 112.980 1.640 RESID 68 (T): HA 4.000 4.000 4.124 -0.124 RESID 68 (T): C 176.510 176.510 176.307 0.203 RESID 68 (T): CA 64.921 64.921 64.864 0.057 RESID 68 (T): CB 68.451 68.451 68.806 -0.355 RESID 68 (T): H 7.550 7.550 7.445 0.105 RESID 69 (F): N 122.710 122.710 123.249 -0.539 RESID 69 (F): HA 4.130 4.130 4.344 -0.214 RESID 69 (F): C 177.160 177.160 176.678 0.482 RESID 69 (F): CA 61.791 61.791 60.901 0.890 RESID 69 (F): CB 40.070 40.070 39.249 0.821 RESID 69 (F): H 7.740 7.740 8.147 -0.407 RESID 70 (V): N 116.340 116.340 117.686 -1.346 RESID 70 (V): HA 3.690 3.690 3.353 0.337 RESID 70 (V): C 178.010 178.010 178.078 -0.068 RESID 70 (V): CA 66.391 66.391 65.633 0.758 RESID 70 (V): CB 31.620 31.620 30.770 0.850 RESID 70 (V): H 8.600 8.600 7.932 0.668 RESID 71 (G): N 105.990 105.990 108.410 -2.420 RESID 71 (G): C 174.980 174.980 176.145 -1.165 RESID 71 (G): CA 46.750 46.750 47.168 -0.418 RESID 71 (G): H 7.690 7.690 7.717 -0.027 RESID 72 (M): N 117.740 117.740 120.882 -3.142 RESID 72 (M): HA 4.260 4.260 4.082 0.178 RESID 72 (M): C 176.400 176.400 177.989 -1.589 RESID 72 (M): CA 56.611 56.611 58.446 -1.835 RESID 72 (M): CB 33.000 33.000 32.452 0.548 RESID 72 (M): H 7.450 7.450 7.552 -0.102 RESID 73 (L): N 118.370 118.370 118.869 -0.499 RESID 73 (L): HA 4.020 4.020 3.363 0.657 RESID 73 (L): C 176.700 176.700 178.022 -1.322 RESID 73 (L): CA 55.521 55.521 56.730 -1.209 RESID 73 (L): CB 43.100 43.100 41.762 1.338 RESID 73 (L): H 7.380 7.380 7.357 0.023 RESID 74 (F): N 117.280 117.280 116.047 1.233 RESID 74 (F): HA 4.490 4.490 4.375 0.115 RESID 74 (F): C 175.380 175.380 175.277 0.103 RESID 74 (F): CA 57.381 57.381 57.410 -0.029 RESID 74 (F): CB 38.410 38.410 37.466 0.944 RESID 74 (F): H 7.830 7.830 7.754 0.076 RESID 75 (L): N 120.310 120.310 115.364 4.946 RESID 75 (L): HA 4.150 4.150 4.676 -0.526 RESID 75 (L): C 176.640 176.640 176.847 -0.207 RESID 75 (L): CA 55.451 55.451 53.883 1.568 RESID 75 (L): CB 41.790 41.790 41.643 0.147 RESID 75 (L): H 7.270 7.270 7.255 0.015 RESID 76 (W): N 119.350 119.350 122.872 -3.522 RESID 76 (W): HA 4.810 4.810 4.566 0.244 RESID 76 (W): C 175.050 175.050 176.983 -1.933 RESID 76 (W): CA 57.081 57.081 57.209 -0.128 RESID 76 (W): CB 29.700 29.700 29.455 0.245 RESID 76 (W): H 7.870 7.870 7.806 0.064 N HA C CA CB H RESID 4 (M): 1.436 0.161 ----- -1.355 -0.554 0.325 RESID 5 (N): 4.316 ----- ----- 0.439 0.311 0.099 RESID 6 (H): ----- 0.154 0.326 -0.203 2.427 ----- RESID 7 (I): -4.074 -0.243 1.588 1.311 -1.151 0.288 RESID 8 (N): -6.639 -0.029 1.004 0.251 1.299 -0.224 RESID 9 (T): -5.112 -0.158 0.281 0.753 0.599 -0.069 RESID 10 (K): -2.828 -0.768 0.273 1.779 0.140 -0.457 RESID 11 (A): -3.970 0.037 1.081 0.129 -0.425 0.526 RESID 12 (Q): -0.395 -0.068 0.359 0.457 0.728 0.069 RESID 13 (V): 1.024 -0.243 -0.445 1.836 -0.281 0.703 RESID 14 (I): -1.197 -0.002 0.068 0.252 -0.393 0.823 RESID 15 (E): -0.973 -0.080 -0.558 0.026 0.534 -0.136 RESID 16 (A): -1.271 0.028 0.997 -0.107 -0.353 0.024 RESID 17 (F): 0.293 0.157 -0.079 -1.535 -0.277 0.018 RESID 18 (K): -0.154 -0.231 0.601 1.761 0.779 0.429 RESID 19 (V): -2.422 -0.076 -1.488 -0.965 0.296 -0.061 RESID 20 (F): -1.659 0.317 -0.301 -1.439 0.888 -0.087 RESID 21 (D): 2.657 0.525 0.635 0.286 -0.298 -0.009 RESID 22 (R): 5.554 -0.006 0.569 0.167 0.219 0.828 RESID 23 (D): -0.538 0.315 0.185 0.274 -0.076 0.627 RESID 24 (G): 3.100 ----- 0.625 1.951 ----- 0.334 RESID 25 (N): -0.267 0.370 0.301 -0.720 0.768 0.813 RESID 26 (G): 3.540 ----- 0.449 0.295 ----- 1.683 RESID 27 (Y): 2.631 0.908 2.906 1.379 0.680 1.144 RESID 28 (V): -3.021 0.222 -0.333 -0.378 1.083 0.018 RESID 29 (T): 1.563 -0.532 0.053 0.262 -0.989 -1.003 RESID 30 (V): -1.830 -0.280 0.357 1.407 -0.278 -0.427 RESID 31 (D): -3.527 -0.003 1.020 -0.674 -0.135 -0.158 RESID 32 (Y): 0.924 0.236 -0.159 0.424 -0.092 0.367 RESID 33 (L): 0.010 -0.160 -0.630 -0.132 0.048 0.350 RESID 34 (R): -1.625 -0.267 -0.486 0.888 0.228 0.307 RESID 35 (K): 0.172 -0.041 ----- 0.561 0.300 0.036 RESID 36 (V): 0.279 -0.144 1.637 1.812 0.073 0.608 RESID 37 (L): -2.195 -0.097 0.761 1.217 0.062 0.411 RESID 38 (N): -2.082 0.129 1.264 -0.146 0.534 0.290 RESID 39 (E): 0.781 0.098 -0.407 -0.555 0.357 -0.066 RESID 40 (L): 0.406 0.067 -0.716 0.098 -0.118 0.303 RESID 41 (G): 0.081 ----- ----- 1.615 ----- 0.104 RESID 42 (D): -2.170 0.075 -1.398 -1.248 -1.363 0.747 RESID 43 (M): 1.374 -0.162 -0.638 0.048 -0.021 0.227 RESID 44 (M): -2.060 0.053 ----- 1.535 2.543 0.114 RESID 45 (P): ----- 0.121 -0.166 -0.287 -0.155 ----- RESID 46 (A): -0.864 0.051 ----- 0.947 0.347 -0.012 RESID 47 (D): -2.659 0.086 1.342 -0.878 -1.138 0.233 RESID 48 (E): 0.981 -0.053 -0.168 -0.118 0.480 0.057 RESID 49 (I): 0.278 -0.128 -0.796 0.162 -0.088 0.257 RESID 50 (E): -2.087 -0.050 0.287 -0.232 0.084 -0.200 RESID 51 (E): 0.285 0.582 0.648 0.560 -0.078 0.354 RESID 52 (M): 1.530 -0.143 ----- 1.716 1.184 0.254 RESID 53 (I): 0.959 0.166 -0.898 1.579 0.037 0.264 RESID 54 (Y): 0.367 -0.001 0.045 2.497 0.322 -0.044 RESID 55 (E): -0.856 -0.396 1.103 1.178 0.506 0.142 RESID 56 (A): -3.496 0.259 0.349 -0.445 0.831 0.506 RESID 57 (D): -0.203 0.269 ----- 1.713 -1.455 0.075 RESID 58 (P): ----- -0.344 1.802 1.574 -0.792 ----- RESID 59 (Q): -0.650 0.240 0.446 -0.650 -0.589 0.600 RESID 60 (N): 3.212 0.012 0.687 -0.048 0.196 0.049 RESID 61 (S): 5.340 -0.066 2.569 2.997 1.573 2.047 RESID 62 (G): 4.391 ----- -0.501 -0.208 ----- 2.372 RESID 63 (Y): 0.361 0.415 -0.889 0.812 5.900 0.654 RESID 64 (V): -6.908 -0.016 -0.326 0.647 2.062 0.469 RESID 65 (Q): -1.493 0.100 0.447 -0.077 0.604 -0.129 RESID 66 (Y): 2.809 0.043 -0.238 -0.115 0.397 -0.709 RESID 67 (E): 6.459 -0.033 1.826 1.805 -0.392 0.849 RESID 68 (T): 1.640 -0.124 0.203 0.057 -0.355 0.105 RESID 69 (F): -0.539 -0.214 0.482 0.890 0.821 -0.407 RESID 70 (V): -1.346 0.337 -0.068 0.758 0.850 0.668 RESID 71 (G): -2.420 ----- -1.165 -0.418 ----- -0.027 RESID 72 (M): -3.142 0.178 -1.589 -1.835 0.548 -0.102 RESID 73 (L): -0.499 0.657 -1.322 -1.209 1.338 0.023 RESID 74 (F): 1.233 0.115 0.103 -0.029 0.944 0.076 RESID 75 (L): 4.946 -0.526 -0.207 1.568 0.147 0.015 RESID 76 (W): -3.522 0.244 -1.933 -0.128 0.245 0.064 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 70 Average Difference: 0.225 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 77 Average Difference: -0.043 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 65 Average Difference: -0.181 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 74 Average Difference: -0.370 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 69 Average Difference: -0.343 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 70 Average Difference: -0.263 +/- 0.533 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.548 -0.478 RESID 3 (H): CB 31.760 31.760 30.093 1.667 RESID 4 (M): N 120.140 120.140 124.860 -4.720 RESID 4 (M): HA 4.390 4.390 4.381 0.009 RESID 4 (M): CA 55.160 55.160 53.929 1.231 RESID 4 (M): CB 32.400 32.400 30.139 2.261 RESID 4 (M): H 8.380 8.380 8.580 -0.200 RESID 5 (N): N 119.370 119.370 122.346 -2.976 RESID 5 (N): CA 53.670 53.670 53.031 0.639 RESID 5 (N): CB 38.690 38.690 40.857 -2.167 RESID 5 (N): H 8.360 8.360 8.115 0.245 RESID 6 (H): HA 4.700 4.700 4.722 -0.022 RESID 6 (H): C 174.900 174.900 174.725 0.175 RESID 6 (H): CA 56.100 56.100 56.377 -0.277 RESID 6 (H): CB 29.920 29.920 29.980 -0.060 RESID 7 (I): N 121.430 121.430 124.834 -3.404 RESID 7 (I): HA 4.080 4.080 4.398 -0.318 RESID 7 (I): C 175.940 175.940 174.526 1.414 RESID 7 (I): CA 61.711 61.711 60.635 1.076 RESID 7 (I): CB 38.560 38.560 40.270 -1.710 RESID 7 (I): H 8.090 8.090 8.451 -0.361 RESID 8 (N): N 121.280 121.280 128.029 -6.749 RESID 8 (N): HA 4.880 4.880 4.879 0.001 RESID 8 (N): C 175.360 175.360 174.641 0.719 RESID 8 (N): CA 53.630 53.630 53.393 0.237 RESID 8 (N): CB 39.590 39.590 37.975 1.615 RESID 8 (N): H 8.520 8.520 8.760 -0.240 RESID 9 (T): N 112.710 112.710 119.176 -6.466 RESID 9 (T): HA 4.370 4.370 4.697 -0.327 RESID 9 (T): C 174.690 174.690 174.303 0.387 RESID 9 (T): CA 62.100 62.100 60.421 1.679 RESID 9 (T): CB 71.021 71.021 71.199 -0.178 RESID 9 (T): H 8.020 8.020 8.113 -0.093 RESID 10 (K): N 122.130 122.130 121.546 0.584 RESID 10 (K): HA 3.260 3.260 4.032 -0.772 RESID 10 (K): C 177.710 177.710 177.413 0.297 RESID 10 (K): CA 60.200 60.200 57.364 2.836 RESID 10 (K): CB 32.070 32.070 32.376 -0.306 RESID 10 (K): H 8.390 8.390 8.688 -0.298 RESID 11 (A): N 118.760 118.760 124.619 -5.859 RESID 11 (A): HA 4.040 4.040 3.927 0.113 RESID 11 (A): C 180.540 180.540 179.522 1.018 RESID 11 (A): CA 54.991 54.991 55.492 -0.501 RESID 11 (A): CB 18.050 18.050 18.219 -0.169 RESID 11 (A): H 8.120 8.120 7.941 0.179 RESID 12 (Q): N 116.840 116.840 116.697 0.143 RESID 12 (Q): HA 4.040 4.040 4.095 -0.055 RESID 12 (Q): C 178.940 178.940 178.275 0.665 RESID 12 (Q): CA 58.561 58.561 58.503 0.058 RESID 12 (Q): CB 29.120 29.120 27.937 1.183 RESID 12 (Q): H 7.700 7.700 8.587 -0.887 RESID 13 (V): N 121.610 121.610 119.864 1.746 RESID 13 (V): HA 3.460 3.460 3.779 -0.319 RESID 13 (V): C 176.920 176.920 177.310 -0.390 RESID 13 (V): CA 66.491 66.491 64.057 2.434 RESID 13 (V): CB 31.310 31.310 31.716 -0.406 RESID 13 (V): H 7.990 7.990 7.274 0.716 RESID 14 (I): N 118.850 118.850 120.684 -1.834 RESID 14 (I): HA 3.800 3.800 3.863 -0.063 RESID 14 (I): C 178.130 178.130 178.018 0.112 RESID 14 (I): CA 65.410 65.410 65.397 0.013 RESID 14 (I): CB 37.170 37.170 37.718 -0.548 RESID 14 (I): H 8.220 8.220 7.953 0.267 RESID 15 (E): N 118.090 118.090 118.787 -0.697 RESID 15 (E): HA 3.960 3.960 4.061 -0.101 RESID 15 (E): C 178.310 178.310 178.751 -0.441 RESID 15 (E): CA 59.340 59.340 58.430 0.910 RESID 15 (E): CB 29.260 29.260 28.564 0.697 RESID 15 (E): H 7.940 7.940 8.016 -0.076 RESID 16 (A): N 120.860 120.860 122.304 -1.444 RESID 16 (A): HA 4.130 4.130 4.102 0.028 RESID 16 (A): C 180.840 180.840 179.926 0.914 RESID 16 (A): CA 54.801 54.801 54.852 -0.051 RESID 16 (A): CB 17.790 17.790 18.024 -0.234 RESID 16 (A): H 7.560 7.560 7.456 0.104 RESID 17 (F): N 116.830 116.830 117.047 -0.217 RESID 17 (F): HA 4.390 4.390 4.149 0.241 RESID 17 (F): C 177.550 177.550 177.686 -0.136 RESID 17 (F): CA 59.931 59.931 62.041 -2.110 RESID 17 (F): CB 37.890 37.890 38.146 -0.256 RESID 17 (F): H 7.730 7.730 7.738 -0.008 RESID 18 (K): N 119.360 119.360 119.400 -0.040 RESID 18 (K): HA 3.970 3.970 4.078 -0.108 RESID 18 (K): C 178.860 178.860 178.619 0.241 RESID 18 (K): CA 59.631 59.631 59.439 0.192 RESID 18 (K): CB 32.460 32.460 32.285 0.175 RESID 18 (K): H 8.290 8.290 7.424 0.866 RESID 19 (V): N 116.479 116.479 118.919 -2.440 RESID 19 (V): HA 3.650 3.650 3.725 -0.075 RESID 19 (V): C 177.020 177.020 177.498 -0.478 RESID 19 (V): CA 65.051 65.051 65.868 -0.817 RESID 19 (V): CB 31.990 31.990 31.670 0.320 RESID 19 (V): H 7.400 7.400 7.712 -0.312 RESID 20 (F): N 118.120 118.120 119.824 -1.704 RESID 20 (F): HA 4.330 4.330 4.128 0.202 RESID 20 (F): C 175.750 175.750 176.076 -0.326 RESID 20 (F): CA 58.791 58.791 59.366 -0.575 RESID 20 (F): CB 39.980 39.980 39.425 0.555 RESID 20 (F): H 7.260 7.260 7.463 -0.203 RESID 21 (D): N 120.640 120.640 119.367 1.273 RESID 21 (D): HA 5.130 5.130 4.459 0.671 RESID 21 (D): C 176.520 176.520 176.608 -0.088 RESID 21 (D): CA 52.540 52.540 54.362 -1.822 RESID 21 (D): CB 39.980 39.980 40.667 -0.687 RESID 21 (D): H 7.910 7.910 8.092 -0.182 RESID 22 (R): N 124.740 124.740 124.839 -0.099 RESID 22 (R): HA 4.130 4.130 4.348 -0.217 RESID 22 (R): C 177.980 177.980 176.822 1.158 RESID 22 (R): CA 58.431 58.431 55.916 2.515 RESID 22 (R): CB 30.390 30.390 30.138 0.252 RESID 22 (R): H 8.120 8.120 8.234 -0.114 RESID 23 (D): N 116.400 116.400 118.206 -1.806 RESID 23 (D): HA 4.750 4.750 4.663 0.087 RESID 23 (D): C 176.750 176.750 177.203 -0.453 RESID 23 (D): CA 54.721 54.721 54.667 0.054 RESID 23 (D): CB 41.220 41.220 41.407 -0.187 RESID 23 (D): H 8.670 8.670 7.809 0.861 RESID 24 (G): N 110.310 110.310 108.720 1.590 RESID 24 (G): C 175.410 175.410 175.052 0.358 RESID 24 (G): CA 47.064 47.064 45.187 1.877 RESID 24 (G): H 8.000 8.000 8.100 -0.100 RESID 25 (N): N 118.870 118.870 118.857 0.013 RESID 25 (N): HA 4.860 4.860 4.396 0.464 RESID 25 (N): C 176.610 176.610 176.109 0.501 RESID 25 (N): CA 53.150 53.150 54.381 -1.231 RESID 25 (N): CB 39.430 39.430 38.618 0.812 RESID 25 (N): H 9.250 9.250 8.465 0.785 RESID 26 (G): N 110.130 110.130 106.372 3.758 RESID 26 (G): C 173.300 173.300 172.789 0.511 RESID 26 (G): CA 45.590 45.590 45.498 0.092 RESID 26 (G): H 10.110 10.110 8.266 1.844 RESID 27 (Y): N 118.030 118.030 117.160 0.870 RESID 27 (Y): HA 5.650 5.650 5.560 0.090 RESID 27 (Y): C 176.130 176.130 174.178 1.952 RESID 27 (Y): CA 57.291 57.291 55.742 1.549 RESID 27 (Y): CB 41.490 41.490 40.910 0.580 RESID 27 (Y): H 8.010 8.010 7.212 0.798 RESID 28 (V): N 111.260 111.260 120.324 -9.064 RESID 28 (V): HA 5.140 5.140 4.729 0.411 RESID 28 (V): C 175.330 175.330 176.500 -1.170 RESID 28 (V): CA 59.091 59.091 60.349 -1.258 RESID 28 (V): CB 36.340 36.340 36.171 0.169 RESID 28 (V): H 8.810 8.810 8.773 0.037 RESID 29 (T): N 111.560 111.560 115.005 -3.445 RESID 29 (T): HA 4.680 4.680 4.331 0.349 RESID 29 (T): C 176.260 176.260 175.958 0.302 RESID 29 (T): CA 60.761 60.761 62.404 -1.643 RESID 29 (T): CB 69.981 69.981 69.759 0.222 RESID 29 (T): H 7.450 7.450 8.476 -1.026 RESID 30 (V): N 119.990 119.990 121.669 -1.679 RESID 30 (V): HA 3.560 3.560 3.849 -0.289 RESID 30 (V): C 177.080 177.080 176.668 0.412 RESID 30 (V): CA 65.941 65.941 64.817 1.124 RESID 30 (V): CB 31.400 31.400 32.102 -0.702 RESID 30 (V): H 7.990 7.990 8.075 -0.085 RESID 31 (D): N 117.730 117.730 120.739 -3.009 RESID 31 (D): HA 4.320 4.320 4.248 0.072 RESID 31 (D): C 178.650 178.650 177.761 0.889 RESID 31 (D): CA 57.411 57.411 57.592 -0.181 RESID 31 (D): CB 40.710 40.710 40.853 -0.143 RESID 31 (D): H 8.060 8.060 8.230 -0.170 RESID 32 (Y): N 121.060 121.060 119.792 1.268 RESID 32 (Y): HA 4.200 4.200 4.003 0.197 RESID 32 (Y): C 177.040 177.040 177.122 -0.082 RESID 32 (Y): CA 61.171 61.171 60.488 0.683 RESID 32 (Y): CB 37.840 37.840 38.029 -0.189 RESID 32 (Y): H 7.760 7.760 7.389 0.371 RESID 33 (L): N 120.480 120.480 120.851 -0.371 RESID 33 (L): HA 3.950 3.950 4.102 -0.152 RESID 33 (L): C 178.060 178.060 178.583 -0.523 RESID 33 (L): CA 58.780 58.780 58.762 0.018 RESID 33 (L): CB 42.140 42.140 41.990 0.150 RESID 33 (L): H 8.170 8.170 7.665 0.505 RESID 34 (R): N 115.900 115.900 117.545 -1.645 RESID 34 (R): HA 3.690 3.690 3.989 -0.299 RESID 34 (R): C 178.210 178.210 178.818 -0.608 RESID 34 (R): CA 60.381 60.381 59.430 0.951 RESID 34 (R): CB 30.330 30.330 30.071 0.259 RESID 34 (R): H 8.260 8.260 7.599 0.661 RESID 35 (K): N 119.800 119.800 119.613 0.187 RESID 35 (K): HA 3.960 3.960 3.970 -0.010 RESID 35 (K): CA 59.851 59.851 59.335 0.516 RESID 35 (K): CB 32.610 32.610 32.178 0.432 RESID 35 (K): H 7.460 7.460 7.187 0.273 RESID 36 (V): N 119.380 119.380 119.518 -0.138 RESID 36 (V): HA 3.500 3.500 3.889 -0.389 RESID 36 (V): C 178.790 178.790 177.648 1.142 RESID 36 (V): CA 66.191 66.191 64.476 1.715 RESID 36 (V): CB 31.820 31.820 31.083 0.737 RESID 36 (V): H 8.020 8.020 7.308 0.712 RESID 37 (L): N 116.970 116.970 118.117 -1.147 RESID 37 (L): HA 4.060 4.060 4.226 -0.166 RESID 37 (L): C 179.560 179.560 178.604 0.956 RESID 37 (L): CA 57.991 57.991 56.447 1.544 RESID 37 (L): CB 41.010 41.010 41.114 -0.103 RESID 37 (L): H 8.250 8.250 7.528 0.722 RESID 38 (N): N 116.710 116.710 118.944 -2.234 RESID 38 (N): HA 4.580 4.580 4.468 0.112 RESID 38 (N): C 177.520 177.520 176.464 1.056 RESID 38 (N): CA 55.950 55.950 56.305 -0.355 RESID 38 (N): CB 39.090 39.090 38.957 0.133 RESID 38 (N): H 8.120 8.120 7.840 0.280 RESID 39 (E): N 118.700 118.700 117.734 0.966 RESID 39 (E): HA 4.250 4.250 4.182 0.068 RESID 39 (E): C 177.680 177.680 178.603 -0.923 RESID 39 (E): CA 57.801 57.801 58.333 -0.532 RESID 39 (E): CB 29.570 29.570 29.524 0.046 RESID 39 (E): H 7.800 7.800 7.634 0.166 RESID 40 (L): N 118.760 118.760 118.782 -0.022 RESID 40 (L): HA 4.370 4.370 4.427 -0.057 RESID 40 (L): C 177.940 177.940 178.771 -0.831 RESID 40 (L): CA 55.751 55.751 55.311 0.440 RESID 40 (L): CB 42.130 42.130 42.342 -0.212 RESID 40 (L): H 7.710 7.710 7.457 0.253 RESID 41 (G): N 106.700 106.700 107.188 -0.488 RESID 41 (G): CA 46.100 46.100 44.965 1.135 RESID 41 (G): H 7.780 7.780 7.689 0.091 RESID 42 (D): N 120.920 120.920 121.453 -0.533 RESID 42 (D): HA 4.560 4.560 4.498 0.062 RESID 42 (D): C 176.280 176.280 177.444 -1.164 RESID 42 (D): CA 54.891 54.891 55.969 -1.078 RESID 42 (D): CB 40.410 40.410 41.719 -1.309 RESID 42 (D): H 8.440 8.440 7.780 0.660 RESID 43 (M): N 118.550 118.550 118.505 0.045 RESID 43 (M): HA 4.380 4.380 4.469 -0.089 RESID 43 (M): C 175.810 175.810 175.568 0.242 RESID 43 (M): CA 56.801 56.801 55.167 1.634 RESID 43 (M): CB 33.140 33.140 33.300 -0.160 RESID 43 (M): H 8.180 8.180 8.242 -0.062 RESID 44 (M): N 119.050 119.050 119.880 -0.830 RESID 44 (M): HA 4.870 4.870 4.780 0.090 RESID 44 (M): CA 53.170 53.170 52.124 1.046 RESID 44 (M): CB 33.870 33.870 34.314 -0.444 RESID 44 (M): H 7.920 7.920 7.212 0.708 RESID 45 (P): HA 4.530 4.530 4.499 0.031 RESID 45 (P): C 177.450 177.450 176.286 1.164 RESID 45 (P): CA 62.751 62.751 62.889 -0.138 RESID 45 (P): CB 32.340 32.340 31.653 0.687 RESID 46 (A): N 126.480 126.480 129.332 -2.852 RESID 46 (A): HA 4.090 4.090 4.086 0.004 RESID 46 (A): CA 55.531 55.531 54.846 0.685 RESID 46 (A): CB 18.870 18.870 18.361 0.509 RESID 46 (A): H 8.660 8.660 8.651 0.009 RESID 47 (D): N 115.320 115.320 117.510 -2.190 RESID 47 (D): HA 4.400 4.400 4.297 0.103 RESID 47 (D): C 179.710 179.710 178.260 1.450 RESID 47 (D): CA 56.701 56.701 56.783 -0.082 RESID 47 (D): CB 39.690 39.690 39.673 0.017 RESID 47 (D): H 8.840 8.840 8.804 0.036 RESID 48 (E): N 120.590 120.590 119.941 0.649 RESID 48 (E): HA 4.270 4.270 4.103 0.167 RESID 48 (E): C 178.700 178.700 179.008 -0.308 RESID 48 (E): CA 58.521 58.521 59.246 -0.725 RESID 48 (E): CB 29.900 29.900 29.412 0.488 RESID 48 (E): H 7.580 7.580 8.750 -1.170 RESID 49 (I): N 119.990 119.990 119.360 0.630 RESID 49 (I): HA 3.780 3.780 3.996 -0.216 RESID 49 (I): C 177.640 177.640 178.204 -0.564 RESID 49 (I): CA 65.131 65.131 64.419 0.711 RESID 49 (I): CB 37.700 37.700 38.055 -0.355 RESID 49 (I): H 7.690 7.690 7.274 0.416 RESID 50 (E): N 117.290 117.290 119.629 -2.339 RESID 50 (E): HA 3.970 3.970 3.803 0.167 RESID 50 (E): C 179.400 179.400 178.747 0.653 RESID 50 (E): CA 59.181 59.181 59.603 -0.422 RESID 50 (E): CB 28.650 28.650 28.731 -0.081 RESID 50 (E): H 8.040 8.040 8.185 -0.145 RESID 51 (E): N 119.160 119.160 118.880 0.280 RESID 51 (E): HA 4.220 4.220 3.871 0.349 RESID 51 (E): C 179.810 179.810 179.189 0.621 RESID 51 (E): CA 59.451 59.451 59.291 0.160 RESID 51 (E): CB 29.310 29.310 29.523 -0.213 RESID 51 (E): H 7.750 7.750 7.776 -0.026 RESID 52 (M): N 118.780 118.780 116.636 2.144 RESID 52 (M): HA 4.200 4.200 4.558 -0.358 RESID 52 (M): CA 59.191 59.191 58.726 0.465 RESID 52 (M): CB 33.580 33.580 33.194 0.386 RESID 52 (M): H 7.998 7.998 7.404 0.594 RESID 53 (I): N 120.910 120.910 120.381 0.529 RESID 53 (I): HA 3.530 3.530 3.303 0.227 RESID 53 (I): C 177.086 177.086 177.994 -0.908 RESID 53 (I): CA 66.669 66.669 65.074 1.595 RESID 53 (I): CB 37.680 37.680 37.738 -0.058 RESID 53 (I): H 8.420 8.420 8.115 0.305 RESID 54 (Y): N 119.030 119.030 117.338 1.692 RESID 54 (Y): HA 4.300 4.300 4.410 -0.110 RESID 54 (Y): C 177.910 177.910 177.068 0.842 RESID 54 (Y): CA 60.771 60.771 56.938 3.833 RESID 54 (Y): CB 37.550 37.550 36.800 0.750 RESID 54 (Y): H 7.850 7.850 8.103 -0.253 RESID 55 (E): N 115.700 115.700 118.072 -2.372 RESID 55 (E): HA 3.900 3.900 4.319 -0.419 RESID 55 (E): C 178.280 178.280 177.313 0.967 RESID 55 (E): CA 58.391 58.391 57.225 1.166 RESID 55 (E): CB 29.510 29.510 29.930 -0.420 RESID 55 (E): H 7.850 7.850 7.676 0.174 RESID 56 (A): N 119.710 119.710 121.008 -1.298 RESID 56 (A): HA 4.390 4.390 4.173 0.217 RESID 56 (A): C 177.670 177.670 176.653 1.017 RESID 56 (A): CA 53.170 53.170 53.560 -0.390 RESID 56 (A): CB 19.990 19.990 19.399 0.591 RESID 56 (A): H 8.009 8.009 7.375 0.634 RESID 57 (D): N 117.020 117.020 115.726 1.294 RESID 57 (D): HA 5.340 5.340 4.974 0.366 RESID 57 (D): CA 52.310 52.310 51.947 0.363 RESID 57 (D): CB 40.870 40.870 42.110 -1.240 RESID 57 (D): H 8.020 8.020 7.788 0.232 RESID 58 (P): HA 4.310 4.310 4.478 -0.168 RESID 58 (P): C 178.470 178.470 177.510 0.960 RESID 58 (P): CA 65.331 65.331 63.739 1.592 RESID 58 (P): CB 31.630 31.630 32.472 -0.842 RESID 59 (Q): N 115.810 115.810 118.985 -3.175 RESID 59 (Q): HA 4.510 4.510 4.156 0.354 RESID 59 (Q): C 176.290 176.290 175.879 0.411 RESID 59 (Q): CA 54.881 54.881 55.896 -1.015 RESID 59 (Q): CB 27.580 27.580 28.873 -1.293 RESID 59 (Q): H 8.750 8.750 7.965 0.785 RESID 60 (N): N 118.250 118.250 115.244 3.006 RESID 60 (N): HA 4.400 4.400 4.385 0.015 RESID 60 (N): C 175.330 175.330 174.813 0.517 RESID 60 (N): CA 54.411 54.411 53.149 1.262 RESID 60 (N): CB 36.770 36.770 37.568 -0.798 RESID 60 (N): H 8.350 8.350 8.359 -0.009 RESID 61 (S): N 118.650 118.650 115.330 3.320 RESID 61 (S): HA 4.300 4.300 4.505 -0.205 RESID 61 (S): C 176.810 176.810 175.826 0.984 RESID 61 (S): CA 60.881 60.881 59.867 1.014 RESID 61 (S): CB 65.031 65.031 64.233 0.798 RESID 61 (S): H 9.990 9.990 8.335 1.655 RESID 62 (G): N 112.630 112.630 109.367 3.263 RESID 62 (G): C 173.960 173.960 172.933 1.027 RESID 62 (G): CA 45.330 45.330 45.332 -0.002 RESID 62 (G): H 10.440 10.440 8.174 2.266 RESID 63 (Y): N 121.250 121.250 117.644 3.606 RESID 63 (Y): HA 5.250 5.250 4.944 0.306 RESID 63 (Y): C 173.900 173.900 173.966 -0.066 RESID 63 (Y): CA 57.271 57.271 57.368 -0.097 RESID 63 (Y): CB 42.760 42.760 42.697 0.063 RESID 63 (Y): H 8.180 8.180 7.597 0.583 RESID 64 (V): N 115.490 115.490 117.603 -2.113 RESID 64 (V): HA 4.480 4.480 4.402 0.078 RESID 64 (V): C 174.240 174.240 173.579 0.661 RESID 64 (V): CA 60.181 60.181 60.630 -0.449 RESID 64 (V): CB 36.590 36.590 35.155 1.435 RESID 64 (V): H 8.930 8.930 8.633 0.297 RESID 65 (Q): N 128.370 128.370 127.228 1.142 RESID 65 (Q): HA 4.430 4.430 4.420 0.010 RESID 65 (Q): C 177.110 177.110 176.661 0.449 RESID 65 (Q): CA 55.171 55.171 55.067 0.104 RESID 65 (Q): CB 27.790 27.790 28.175 -0.385 RESID 65 (Q): H 8.870 8.870 8.607 0.263 RESID 66 (Y): N 124.870 124.870 122.963 1.907 RESID 66 (Y): HA 4.010 4.010 3.946 0.064 RESID 66 (Y): C 176.650 176.650 176.854 -0.204 RESID 66 (Y): CA 60.281 60.281 60.434 -0.153 RESID 66 (Y): CB 37.510 37.510 36.979 0.531 RESID 66 (Y): H 7.490 7.490 8.435 -0.945 RESID 67 (E): N 125.080 125.080 119.496 5.584 RESID 67 (E): HA 3.950 3.950 3.809 0.141 RESID 67 (E): C 179.630 179.630 177.835 1.795 RESID 67 (E): CA 60.741 60.741 59.559 1.182 RESID 67 (E): CB 28.910 28.910 28.880 0.030 RESID 67 (E): H 9.010 9.010 8.077 0.933 RESID 68 (T): N 114.620 114.620 114.639 -0.019 RESID 68 (T): HA 4.000 4.000 4.042 -0.042 RESID 68 (T): C 176.510 176.510 176.329 0.181 RESID 68 (T): CA 64.921 64.921 66.098 -1.177 RESID 68 (T): CB 68.451 68.451 68.704 -0.253 RESID 68 (T): H 7.550 7.550 7.144 0.406 RESID 69 (F): N 122.710 122.710 121.935 0.775 RESID 69 (F): HA 4.130 4.130 4.250 -0.120 RESID 69 (F): C 177.160 177.160 176.819 0.341 RESID 69 (F): CA 61.791 61.791 61.124 0.667 RESID 69 (F): CB 40.070 40.070 39.324 0.746 RESID 69 (F): H 7.740 7.740 8.266 -0.526 RESID 70 (V): N 116.340 116.340 117.611 -1.271 RESID 70 (V): HA 3.690 3.690 3.533 0.157 RESID 70 (V): C 178.010 178.010 178.402 -0.392 RESID 70 (V): CA 66.391 66.391 65.912 0.479 RESID 70 (V): CB 31.620 31.620 30.854 0.766 RESID 70 (V): H 8.600 8.600 7.932 0.668 RESID 71 (G): N 105.990 105.990 107.226 -1.236 RESID 71 (G): C 174.980 174.980 174.890 0.090 RESID 71 (G): CA 46.750 46.750 46.667 0.083 RESID 71 (G): H 7.690 7.690 7.907 -0.217 RESID 72 (M): N 117.740 117.740 116.962 0.778 RESID 72 (M): HA 4.260 4.260 4.596 -0.336 RESID 72 (M): C 176.400 176.400 175.939 0.461 RESID 72 (M): CA 56.611 56.611 56.098 0.513 RESID 72 (M): CB 33.000 33.000 33.448 -0.448 RESID 72 (M): H 7.450 7.450 7.370 0.080 RESID 73 (L): N 118.370 118.370 120.888 -2.518 RESID 73 (L): HA 4.020 4.020 4.053 -0.033 RESID 73 (L): C 176.700 176.700 176.380 0.320 RESID 73 (L): CA 55.521 55.521 56.135 -0.614 RESID 73 (L): CB 43.100 43.100 43.014 0.086 RESID 73 (L): H 7.380 7.380 7.166 0.214 RESID 74 (F): N 117.280 117.280 118.117 -0.837 RESID 74 (F): HA 4.490 4.490 4.070 0.420 RESID 74 (F): C 175.380 175.380 176.412 -1.032 RESID 74 (F): CA 57.381 57.381 58.111 -0.730 RESID 74 (F): CB 38.410 38.410 38.067 0.343 RESID 74 (F): H 7.830 7.830 7.687 0.143 RESID 75 (L): N 120.310 120.310 115.477 4.833 RESID 75 (L): HA 4.150 4.150 4.439 -0.289 RESID 75 (L): C 176.640 176.640 176.948 -0.308 RESID 75 (L): CA 55.451 55.451 55.022 0.429 RESID 75 (L): CB 41.790 41.790 40.672 1.118 RESID 75 (L): H 7.270 7.270 7.736 -0.466 RESID 76 (W): N 119.350 119.350 121.506 -2.156 RESID 76 (W): HA 4.810 4.810 4.407 0.404 RESID 76 (W): C 175.050 175.050 176.500 -1.450 RESID 76 (W): CA 57.081 57.081 57.289 -0.208 RESID 76 (W): CB 29.700 29.700 27.508 2.192 RESID 76 (W): H 7.870 7.870 7.384 0.486 N HA C CA CB H RESID 4 (M): -4.720 0.009 ----- 1.231 2.261 -0.200 RESID 5 (N): -2.976 ----- ----- 0.639 -2.167 0.245 RESID 6 (H): ----- -0.022 0.175 -0.277 -0.060 ----- RESID 7 (I): -3.404 -0.318 1.414 1.076 -1.710 -0.361 RESID 8 (N): -6.749 0.001 0.719 0.237 1.615 -0.240 RESID 9 (T): -6.466 -0.327 0.387 1.679 -0.178 -0.093 RESID 10 (K): 0.584 -0.772 0.297 2.836 -0.306 -0.298 RESID 11 (A): -5.859 0.113 1.018 -0.501 -0.169 0.179 RESID 12 (Q): 0.143 -0.055 0.665 0.058 1.183 -0.887 RESID 13 (V): 1.746 -0.319 -0.390 2.434 -0.406 0.716 RESID 14 (I): -1.834 -0.063 0.112 0.013 -0.548 0.267 RESID 15 (E): -0.697 -0.101 -0.441 0.910 0.697 -0.076 RESID 16 (A): -1.444 0.028 0.914 -0.051 -0.234 0.104 RESID 17 (F): -0.217 0.241 -0.136 -2.110 -0.256 -0.008 RESID 18 (K): -0.040 -0.108 0.241 0.192 0.175 0.866 RESID 19 (V): -2.440 -0.075 -0.478 -0.817 0.320 -0.312 RESID 20 (F): -1.704 0.202 -0.326 -0.575 0.555 -0.203 RESID 21 (D): 1.273 0.671 -0.088 -1.822 -0.687 -0.182 RESID 22 (R): -0.099 -0.217 1.158 2.515 0.252 -0.114 RESID 23 (D): -1.806 0.087 -0.453 0.054 -0.187 0.861 RESID 24 (G): 1.590 ----- 0.358 1.877 ----- -0.100 RESID 25 (N): 0.013 0.464 0.501 -1.231 0.812 0.785 RESID 26 (G): 3.758 ----- 0.511 0.092 ----- 1.844 RESID 27 (Y): 0.870 0.090 1.952 1.549 0.580 0.798 RESID 28 (V): -9.064 0.411 -1.170 -1.258 0.169 0.037 RESID 29 (T): -3.445 0.349 0.302 -1.643 0.222 -1.026 RESID 30 (V): -1.679 -0.289 0.412 1.124 -0.702 -0.085 RESID 31 (D): -3.009 0.072 0.889 -0.181 -0.143 -0.170 RESID 32 (Y): 1.268 0.197 -0.082 0.683 -0.189 0.371 RESID 33 (L): -0.371 -0.152 -0.523 0.018 0.150 0.505 RESID 34 (R): -1.645 -0.299 -0.608 0.951 0.259 0.661 RESID 35 (K): 0.187 -0.010 ----- 0.516 0.432 0.273 RESID 36 (V): -0.138 -0.389 1.142 1.715 0.737 0.712 RESID 37 (L): -1.147 -0.166 0.956 1.544 -0.103 0.722 RESID 38 (N): -2.234 0.112 1.056 -0.355 0.133 0.280 RESID 39 (E): 0.966 0.068 -0.923 -0.532 0.046 0.166 RESID 40 (L): -0.022 -0.057 -0.831 0.440 -0.212 0.253 RESID 41 (G): -0.488 ----- ----- 1.135 ----- 0.091 RESID 42 (D): -0.533 0.062 -1.164 -1.078 -1.309 0.660 RESID 43 (M): 0.045 -0.089 0.242 1.634 -0.160 -0.062 RESID 44 (M): -0.830 0.090 ----- 1.046 -0.444 0.708 RESID 45 (P): ----- 0.031 1.164 -0.138 0.687 ----- RESID 46 (A): -2.852 0.004 ----- 0.685 0.509 0.009 RESID 47 (D): -2.190 0.103 1.450 -0.082 0.017 0.036 RESID 48 (E): 0.649 0.167 -0.308 -0.725 0.488 -1.170 RESID 49 (I): 0.630 -0.216 -0.564 0.711 -0.355 0.416 RESID 50 (E): -2.339 0.167 0.653 -0.422 -0.081 -0.145 RESID 51 (E): 0.280 0.349 0.621 0.160 -0.213 -0.026 RESID 52 (M): 2.144 -0.358 ----- 0.465 0.386 0.594 RESID 53 (I): 0.529 0.227 -0.908 1.595 -0.058 0.305 RESID 54 (Y): 1.692 -0.110 0.842 3.833 0.750 -0.253 RESID 55 (E): -2.372 -0.419 0.967 1.166 -0.420 0.174 RESID 56 (A): -1.298 0.217 1.017 -0.390 0.591 0.634 RESID 57 (D): 1.294 0.366 ----- 0.363 -1.240 0.232 RESID 58 (P): ----- -0.168 0.960 1.592 -0.842 ----- RESID 59 (Q): -3.175 0.354 0.411 -1.015 -1.293 0.785 RESID 60 (N): 3.006 0.015 0.517 1.262 -0.798 -0.009 RESID 61 (S): 3.320 -0.205 0.984 1.014 0.798 1.655 RESID 62 (G): 3.263 ----- 1.027 -0.002 ----- 2.266 RESID 63 (Y): 3.606 0.306 -0.066 -0.097 0.063 0.583 RESID 64 (V): -2.113 0.078 0.661 -0.449 1.435 0.297 RESID 65 (Q): 1.142 0.010 0.449 0.104 -0.385 0.263 RESID 66 (Y): 1.907 0.064 -0.204 -0.153 0.531 -0.945 RESID 67 (E): 5.584 0.141 1.795 1.182 0.030 0.933 RESID 68 (T): -0.019 -0.042 0.181 -1.177 -0.253 0.406 RESID 69 (F): 0.775 -0.120 0.341 0.667 0.746 -0.526 RESID 70 (V): -1.271 0.157 -0.392 0.479 0.766 0.668 RESID 71 (G): -1.236 ----- 0.090 0.083 ----- -0.217 RESID 72 (M): 0.778 -0.336 0.461 0.513 -0.448 0.080 RESID 73 (L): -2.518 -0.033 0.320 -0.614 0.086 0.214 RESID 74 (F): -0.837 0.420 -1.032 -0.730 0.343 0.143 RESID 75 (L): 4.833 -0.289 -0.308 0.429 1.118 -0.466 RESID 76 (W): -2.156 0.404 -1.450 -0.208 2.192 0.486 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 70 Average Difference: 0.594 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 77 Average Difference: -0.030 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.790 ppm Count: 65 Average Difference: -0.269 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 74 Average Difference: -0.343 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 69 Average Difference: -0.105 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 70 Average Difference: -0.216 +/- 0.587 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 57.418 -2.348 RESID 3 (H): CB 31.760 31.760 30.227 1.533 RESID 4 (M): N 120.140 120.140 120.465 -0.325 RESID 4 (M): HA 4.390 4.390 4.587 -0.197 RESID 4 (M): CA 55.160 55.160 54.568 0.592 RESID 4 (M): CB 32.400 32.400 32.175 0.225 RESID 4 (M): H 8.380 8.380 8.240 0.140 RESID 5 (N): N 119.370 119.370 122.322 -2.952 RESID 5 (N): CA 53.670 53.670 52.895 0.775 RESID 5 (N): CB 38.690 38.690 38.373 0.317 RESID 5 (N): H 8.360 8.360 8.832 -0.472 RESID 6 (H): HA 4.700 4.700 4.381 0.319 RESID 6 (H): C 174.900 174.900 175.452 -0.552 RESID 6 (H): CA 56.100 56.100 57.519 -1.419 RESID 6 (H): CB 29.920 29.920 30.239 -0.319 RESID 7 (I): N 121.430 121.430 120.988 0.442 RESID 7 (I): HA 4.080 4.080 4.064 0.016 RESID 7 (I): C 175.940 175.940 174.555 1.385 RESID 7 (I): CA 61.711 61.711 61.646 0.065 RESID 7 (I): CB 38.560 38.560 37.359 1.201 RESID 7 (I): H 8.090 8.090 7.932 0.158 RESID 8 (N): N 121.280 121.280 128.756 -7.476 RESID 8 (N): HA 4.880 4.880 4.978 -0.098 RESID 8 (N): C 175.360 175.360 174.413 0.947 RESID 8 (N): CA 53.630 53.630 52.939 0.691 RESID 8 (N): CB 39.590 39.590 39.233 0.357 RESID 8 (N): H 8.520 8.520 8.462 0.058 RESID 9 (T): N 112.710 112.710 117.776 -5.066 RESID 9 (T): HA 4.370 4.370 4.606 -0.236 RESID 9 (T): C 174.690 174.690 174.430 0.260 RESID 9 (T): CA 62.100 62.100 61.124 0.976 RESID 9 (T): CB 71.021 71.021 71.334 -0.313 RESID 9 (T): H 8.020 8.020 7.892 0.128 RESID 10 (K): N 122.130 122.130 123.311 -1.181 RESID 10 (K): HA 3.260 3.260 3.732 -0.472 RESID 10 (K): C 177.710 177.710 177.852 -0.142 RESID 10 (K): CA 60.200 60.200 58.086 2.114 RESID 10 (K): CB 32.070 32.070 31.217 0.853 RESID 10 (K): H 8.390 8.390 8.680 -0.290 RESID 11 (A): N 118.760 118.760 121.464 -2.704 RESID 11 (A): HA 4.040 4.040 4.048 -0.008 RESID 11 (A): C 180.540 180.540 179.467 1.073 RESID 11 (A): CA 54.991 54.991 54.941 0.050 RESID 11 (A): CB 18.050 18.050 18.219 -0.169 RESID 11 (A): H 8.120 8.120 8.243 -0.123 RESID 12 (Q): N 116.840 116.840 117.157 -0.317 RESID 12 (Q): HA 4.040 4.040 4.046 -0.006 RESID 12 (Q): C 178.940 178.940 178.690 0.250 RESID 12 (Q): CA 58.561 58.561 58.147 0.414 RESID 12 (Q): CB 29.120 29.120 28.185 0.935 RESID 12 (Q): H 7.700 7.700 7.712 -0.012 RESID 13 (V): N 121.610 121.610 120.246 1.364 RESID 13 (V): HA 3.460 3.460 3.650 -0.190 RESID 13 (V): C 176.920 176.920 177.332 -0.412 RESID 13 (V): CA 66.491 66.491 64.809 1.682 RESID 13 (V): CB 31.310 31.310 31.642 -0.332 RESID 13 (V): H 7.990 7.990 7.379 0.611 RESID 14 (I): N 118.850 118.850 119.282 -0.432 RESID 14 (I): HA 3.800 3.800 3.994 -0.194 RESID 14 (I): C 178.130 178.130 178.664 -0.534 RESID 14 (I): CA 65.410 65.410 64.092 1.318 RESID 14 (I): CB 37.170 37.170 36.708 0.462 RESID 14 (I): H 8.220 8.220 7.445 0.775 RESID 15 (E): N 118.090 118.090 118.397 -0.307 RESID 15 (E): HA 3.960 3.960 4.127 -0.167 RESID 15 (E): C 178.310 178.310 178.916 -0.606 RESID 15 (E): CA 59.340 59.340 58.184 1.155 RESID 15 (E): CB 29.260 29.260 28.694 0.566 RESID 15 (E): H 7.940 7.940 8.154 -0.214 RESID 16 (A): N 120.860 120.860 122.294 -1.434 RESID 16 (A): HA 4.130 4.130 4.120 0.010 RESID 16 (A): C 180.840 180.840 179.858 0.982 RESID 16 (A): CA 54.801 54.801 54.792 0.009 RESID 16 (A): CB 17.790 17.790 18.023 -0.234 RESID 16 (A): H 7.560 7.560 7.521 0.039 RESID 17 (F): N 116.830 116.830 117.159 -0.329 RESID 17 (F): HA 4.390 4.390 4.182 0.208 RESID 17 (F): C 177.550 177.550 177.600 -0.050 RESID 17 (F): CA 59.931 59.931 62.003 -2.072 RESID 17 (F): CB 37.890 37.890 38.067 -0.177 RESID 17 (F): H 7.730 7.730 7.654 0.076 RESID 18 (K): N 119.360 119.360 118.046 1.314 RESID 18 (K): HA 3.970 3.970 4.131 -0.161 RESID 18 (K): C 178.860 178.860 178.004 0.856 RESID 18 (K): CA 59.631 59.631 59.093 0.539 RESID 18 (K): CB 32.460 32.460 32.260 0.200 RESID 18 (K): H 8.290 8.290 7.379 0.911 RESID 19 (V): N 116.479 116.479 117.557 -1.078 RESID 19 (V): HA 3.650 3.650 3.816 -0.166 RESID 19 (V): C 177.020 177.020 177.230 -0.210 RESID 19 (V): CA 65.051 65.051 64.626 0.425 RESID 19 (V): CB 31.990 31.990 31.515 0.475 RESID 19 (V): H 7.400 7.400 7.378 0.022 RESID 20 (F): N 118.120 118.120 119.244 -1.124 RESID 20 (F): HA 4.330 4.330 4.134 0.196 RESID 20 (F): C 175.750 175.750 176.481 -0.731 RESID 20 (F): CA 58.791 58.791 59.689 -0.898 RESID 20 (F): CB 39.980 39.980 39.472 0.508 RESID 20 (F): H 7.260 7.260 7.268 -0.008 RESID 21 (D): N 120.640 120.640 119.648 0.992 RESID 21 (D): HA 5.130 5.130 4.542 0.588 RESID 21 (D): C 176.520 176.520 176.157 0.363 RESID 21 (D): CA 52.540 52.540 52.765 -0.225 RESID 21 (D): CB 39.980 39.980 39.559 0.421 RESID 21 (D): H 7.910 7.910 8.222 -0.312 RESID 22 (R): N 124.740 124.740 122.039 2.701 RESID 22 (R): HA 4.130 4.130 4.021 0.109 RESID 22 (R): C 177.980 177.980 177.659 0.321 RESID 22 (R): CA 58.431 58.431 58.149 0.282 RESID 22 (R): CB 30.390 30.390 29.937 0.453 RESID 22 (R): H 8.120 8.120 7.558 0.562 RESID 23 (D): N 116.400 116.400 117.552 -1.152 RESID 23 (D): HA 4.750 4.750 4.427 0.323 RESID 23 (D): C 176.750 176.750 176.539 0.211 RESID 23 (D): CA 54.721 54.721 54.614 0.107 RESID 23 (D): CB 41.220 41.220 40.885 0.336 RESID 23 (D): H 8.670 8.670 8.080 0.590 RESID 24 (G): N 110.310 110.310 107.475 2.835 RESID 24 (G): C 175.410 175.410 175.123 0.287 RESID 24 (G): CA 47.064 47.064 45.482 1.582 RESID 24 (G): H 8.000 8.000 7.838 0.162 RESID 25 (N): N 118.870 118.870 118.506 0.364 RESID 25 (N): HA 4.860 4.860 4.388 0.472 RESID 25 (N): C 176.610 176.610 176.587 0.023 RESID 25 (N): CA 53.150 53.150 53.996 -0.846 RESID 25 (N): CB 39.430 39.430 38.707 0.723 RESID 25 (N): H 9.250 9.250 8.379 0.871 RESID 26 (G): N 110.130 110.130 106.142 3.988 RESID 26 (G): C 173.300 173.300 173.423 -0.123 RESID 26 (G): CA 45.590 45.590 45.549 0.041 RESID 26 (G): H 10.110 10.110 8.365 1.745 RESID 27 (Y): N 118.030 118.030 116.860 1.170 RESID 27 (Y): HA 5.650 5.650 5.324 0.326 RESID 27 (Y): C 176.130 176.130 174.035 2.095 RESID 27 (Y): CA 57.291 57.291 55.310 1.981 RESID 27 (Y): CB 41.490 41.490 41.307 0.183 RESID 27 (Y): H 8.010 8.010 6.939 1.071 RESID 28 (V): N 111.260 111.260 120.363 -9.103 RESID 28 (V): HA 5.140 5.140 4.661 0.479 RESID 28 (V): C 175.330 175.330 176.524 -1.194 RESID 28 (V): CA 59.091 59.091 60.548 -1.457 RESID 28 (V): CB 36.340 36.340 35.685 0.655 RESID 28 (V): H 8.810 8.810 8.940 -0.130 RESID 29 (T): N 111.560 111.560 115.520 -3.960 RESID 29 (T): HA 4.680 4.680 4.395 0.285 RESID 29 (T): C 176.260 176.260 175.938 0.322 RESID 29 (T): CA 60.761 60.761 62.232 -1.471 RESID 29 (T): CB 69.981 69.981 69.410 0.571 RESID 29 (T): H 7.450 7.450 8.557 -1.107 RESID 30 (V): N 119.990 119.990 121.620 -1.630 RESID 30 (V): HA 3.560 3.560 3.752 -0.192 RESID 30 (V): C 177.080 177.080 176.696 0.384 RESID 30 (V): CA 65.941 65.941 65.315 0.626 RESID 30 (V): CB 31.400 31.400 31.759 -0.360 RESID 30 (V): H 7.990 7.990 7.831 0.159 RESID 31 (D): N 117.730 117.730 120.391 -2.661 RESID 31 (D): HA 4.320 4.320 4.257 0.063 RESID 31 (D): C 178.650 178.650 177.600 1.050 RESID 31 (D): CA 57.411 57.411 57.630 -0.219 RESID 31 (D): CB 40.710 40.710 40.669 0.042 RESID 31 (D): H 8.060 8.060 8.327 -0.267 RESID 32 (Y): N 121.060 121.060 119.887 1.173 RESID 32 (Y): HA 4.200 4.200 3.918 0.282 RESID 32 (Y): C 177.040 177.040 177.128 -0.088 RESID 32 (Y): CA 61.171 61.171 60.852 0.319 RESID 32 (Y): CB 37.840 37.840 38.113 -0.273 RESID 32 (Y): H 7.760 7.760 7.670 0.090 RESID 33 (L): N 120.480 120.480 120.567 -0.087 RESID 33 (L): HA 3.950 3.950 4.120 -0.170 RESID 33 (L): C 178.060 178.060 178.836 -0.776 RESID 33 (L): CA 58.780 58.780 58.660 0.120 RESID 33 (L): CB 42.140 42.140 42.158 -0.018 RESID 33 (L): H 8.170 8.170 7.694 0.476 RESID 34 (R): N 115.900 115.900 118.129 -2.229 RESID 34 (R): HA 3.690 3.690 4.025 -0.335 RESID 34 (R): C 178.210 178.210 178.518 -0.308 RESID 34 (R): CA 60.381 60.381 59.600 0.781 RESID 34 (R): CB 30.330 30.330 30.037 0.293 RESID 34 (R): H 8.260 8.260 8.273 -0.013 RESID 35 (K): N 119.800 119.800 120.298 -0.498 RESID 35 (K): HA 3.960 3.960 3.966 -0.006 RESID 35 (K): CA 59.851 59.851 59.431 0.420 RESID 35 (K): CB 32.610 32.610 32.277 0.333 RESID 35 (K): H 7.460 7.460 7.497 -0.037 RESID 36 (V): N 119.380 119.380 118.769 0.611 RESID 36 (V): HA 3.500 3.500 3.831 -0.331 RESID 36 (V): C 178.790 178.790 177.476 1.314 RESID 36 (V): CA 66.191 66.191 64.591 1.600 RESID 36 (V): CB 31.820 31.820 31.493 0.327 RESID 36 (V): H 8.020 8.020 7.517 0.503 RESID 37 (L): N 116.970 116.970 119.076 -2.106 RESID 37 (L): HA 4.060 4.060 4.156 -0.096 RESID 37 (L): C 179.560 179.560 177.977 1.583 RESID 37 (L): CA 57.991 57.991 56.654 1.337 RESID 37 (L): CB 41.010 41.010 41.369 -0.359 RESID 37 (L): H 8.250 8.250 7.390 0.860 RESID 38 (N): N 116.710 116.710 117.789 -1.079 RESID 38 (N): HA 4.580 4.580 4.582 -0.002 RESID 38 (N): C 177.520 177.520 178.000 -0.480 RESID 38 (N): CA 55.950 55.950 55.349 0.601 RESID 38 (N): CB 39.090 39.090 39.186 -0.096 RESID 38 (N): H 8.120 8.120 7.961 0.159 RESID 39 (E): N 118.700 118.700 119.418 -0.718 RESID 39 (E): HA 4.250 4.250 4.221 0.029 RESID 39 (E): C 177.680 177.680 177.443 0.237 RESID 39 (E): CA 57.801 57.801 58.274 -0.473 RESID 39 (E): CB 29.570 29.570 29.605 -0.035 RESID 39 (E): H 7.800 7.800 8.097 -0.297 RESID 40 (L): N 118.760 118.760 119.821 -1.061 RESID 40 (L): HA 4.370 4.370 4.529 -0.159 RESID 40 (L): C 177.940 177.940 176.959 0.981 RESID 40 (L): CA 55.751 55.751 54.632 1.119 RESID 40 (L): CB 42.130 42.130 42.096 0.035 RESID 40 (L): H 7.710 7.710 7.348 0.362 RESID 41 (G): N 106.700 106.700 108.108 -1.408 RESID 41 (G): CA 46.100 46.100 44.930 1.170 RESID 41 (G): H 7.780 7.780 7.424 0.356 RESID 42 (D): N 120.920 120.920 123.579 -2.659 RESID 42 (D): HA 4.560 4.560 4.437 0.123 RESID 42 (D): C 176.280 176.280 177.522 -1.242 RESID 42 (D): CA 54.891 54.891 56.463 -1.572 RESID 42 (D): CB 40.410 40.410 41.150 -0.740 RESID 42 (D): H 8.440 8.440 8.007 0.433 RESID 43 (M): N 118.550 118.550 115.514 3.036 RESID 43 (M): HA 4.380 4.380 4.566 -0.186 RESID 43 (M): C 175.810 175.810 175.520 0.290 RESID 43 (M): CA 56.801 56.801 55.753 1.048 RESID 43 (M): CB 33.140 33.140 32.622 0.518 RESID 43 (M): H 8.180 8.180 7.890 0.290 RESID 44 (M): N 119.050 119.050 121.507 -2.457 RESID 44 (M): HA 4.870 4.870 4.690 0.180 RESID 44 (M): CA 53.170 53.170 51.939 1.231 RESID 44 (M): CB 33.870 33.870 31.812 2.058 RESID 44 (M): H 7.920 7.920 7.522 0.398 RESID 45 (P): HA 4.530 4.530 4.410 0.120 RESID 45 (P): C 177.450 177.450 176.400 1.050 RESID 45 (P): CA 62.751 62.751 63.000 -0.249 RESID 45 (P): CB 32.340 32.340 31.991 0.349 RESID 46 (A): N 126.480 126.480 128.498 -2.018 RESID 46 (A): HA 4.090 4.090 4.163 -0.073 RESID 46 (A): CA 55.531 55.531 53.907 1.624 RESID 46 (A): CB 18.870 18.870 18.626 0.244 RESID 46 (A): H 8.660 8.660 8.662 -0.002 RESID 47 (D): N 115.320 115.320 119.283 -3.963 RESID 47 (D): HA 4.400 4.400 4.506 -0.106 RESID 47 (D): C 179.710 179.710 178.305 1.405 RESID 47 (D): CA 56.701 56.701 58.151 -1.450 RESID 47 (D): CB 39.690 39.690 40.350 -0.660 RESID 47 (D): H 8.840 8.840 8.717 0.123 RESID 48 (E): N 120.590 120.590 118.990 1.600 RESID 48 (E): HA 4.270 4.270 4.054 0.216 RESID 48 (E): C 178.700 178.700 178.739 -0.039 RESID 48 (E): CA 58.521 58.521 59.000 -0.479 RESID 48 (E): CB 29.900 29.900 29.009 0.891 RESID 48 (E): H 7.580 7.580 8.435 -0.855 RESID 49 (I): N 119.990 119.990 120.768 -0.778 RESID 49 (I): HA 3.780 3.780 4.062 -0.282 RESID 49 (I): C 177.640 177.640 178.508 -0.868 RESID 49 (I): CA 65.131 65.131 64.915 0.216 RESID 49 (I): CB 37.700 37.700 37.857 -0.157 RESID 49 (I): H 7.690 7.690 7.964 -0.274 RESID 50 (E): N 117.290 117.290 120.223 -2.933 RESID 50 (E): HA 3.970 3.970 4.119 -0.149 RESID 50 (E): C 179.400 179.400 179.355 0.045 RESID 50 (E): CA 59.181 59.181 59.863 -0.682 RESID 50 (E): CB 28.650 28.650 29.390 -0.740 RESID 50 (E): H 8.040 8.040 8.233 -0.193 RESID 51 (E): N 119.160 119.160 118.864 0.296 RESID 51 (E): HA 4.220 4.220 3.950 0.270 RESID 51 (E): C 179.810 179.810 179.223 0.587 RESID 51 (E): CA 59.451 59.451 58.656 0.795 RESID 51 (E): CB 29.310 29.310 29.146 0.164 RESID 51 (E): H 7.750 7.750 8.113 -0.363 RESID 52 (M): N 118.780 118.780 118.256 0.524 RESID 52 (M): HA 4.200 4.200 4.506 -0.306 RESID 52 (M): CA 59.191 59.191 57.519 1.672 RESID 52 (M): CB 33.580 33.580 32.748 0.832 RESID 52 (M): H 7.998 7.998 7.741 0.257 RESID 53 (I): N 120.910 120.910 120.528 0.382 RESID 53 (I): HA 3.530 3.530 3.299 0.231 RESID 53 (I): C 177.086 177.086 178.025 -0.939 RESID 53 (I): CA 66.669 66.669 65.199 1.470 RESID 53 (I): CB 37.680 37.680 37.507 0.173 RESID 53 (I): H 8.420 8.420 8.014 0.406 RESID 54 (Y): N 119.030 119.030 118.043 0.987 RESID 54 (Y): HA 4.300 4.300 4.171 0.129 RESID 54 (Y): C 177.910 177.910 177.959 -0.049 RESID 54 (Y): CA 60.771 60.771 60.514 0.257 RESID 54 (Y): CB 37.550 37.550 37.363 0.187 RESID 54 (Y): H 7.850 7.850 8.110 -0.260 RESID 55 (E): N 115.700 115.700 118.066 -2.366 RESID 55 (E): HA 3.900 3.900 4.207 -0.307 RESID 55 (E): C 178.280 178.280 178.014 0.266 RESID 55 (E): CA 58.391 58.391 57.784 0.607 RESID 55 (E): CB 29.510 29.510 29.737 -0.227 RESID 55 (E): H 7.850 7.850 7.703 0.147 RESID 56 (A): N 119.710 119.710 121.201 -1.491 RESID 56 (A): HA 4.390 4.390 4.241 0.149 RESID 56 (A): C 177.670 177.670 176.859 0.811 RESID 56 (A): CA 53.170 53.170 53.357 -0.187 RESID 56 (A): CB 19.990 19.990 19.691 0.299 RESID 56 (A): H 8.009 8.009 7.770 0.239 RESID 57 (D): N 117.020 117.020 115.783 1.237 RESID 57 (D): HA 5.340 5.340 5.004 0.336 RESID 57 (D): CA 52.310 52.310 51.512 0.798 RESID 57 (D): CB 40.870 40.870 42.330 -1.460 RESID 57 (D): H 8.020 8.020 7.855 0.165 RESID 58 (P): HA 4.310 4.310 4.617 -0.307 RESID 58 (P): C 178.470 178.470 177.405 1.065 RESID 58 (P): CA 65.331 65.331 64.267 1.064 RESID 58 (P): CB 31.630 31.630 32.261 -0.631 RESID 59 (Q): N 115.810 115.810 117.182 -1.372 RESID 59 (Q): HA 4.510 4.510 4.112 0.398 RESID 59 (Q): C 176.290 176.290 176.420 -0.130 RESID 59 (Q): CA 54.881 54.881 55.950 -1.069 RESID 59 (Q): CB 27.580 27.580 28.328 -0.748 RESID 59 (Q): H 8.750 8.750 8.047 0.703 RESID 60 (N): N 118.250 118.250 115.902 2.348 RESID 60 (N): HA 4.400 4.400 4.373 0.027 RESID 60 (N): C 175.330 175.330 174.817 0.513 RESID 60 (N): CA 54.411 54.411 54.232 0.179 RESID 60 (N): CB 36.770 36.770 37.053 -0.283 RESID 60 (N): H 8.350 8.350 8.333 0.017 RESID 61 (S): N 118.650 118.650 115.182 3.468 RESID 61 (S): HA 4.300 4.300 4.575 -0.275 RESID 61 (S): C 176.810 176.810 174.793 2.017 RESID 61 (S): CA 60.881 60.881 59.225 1.656 RESID 61 (S): CB 65.031 65.031 64.267 0.764 RESID 61 (S): H 9.990 9.990 7.877 2.113 RESID 62 (G): N 112.630 112.630 109.193 3.437 RESID 62 (G): C 173.960 173.960 173.183 0.777 RESID 62 (G): CA 45.330 45.330 44.858 0.472 RESID 62 (G): H 10.440 10.440 8.054 2.386 RESID 63 (Y): N 121.250 121.250 120.001 1.249 RESID 63 (Y): HA 5.250 5.250 4.927 0.323 RESID 63 (Y): C 173.900 173.900 174.416 -0.516 RESID 63 (Y): CA 57.271 57.271 57.247 0.024 RESID 63 (Y): CB 42.760 42.760 39.127 3.633 RESID 63 (Y): H 8.180 8.180 8.198 -0.018 RESID 64 (V): N 115.490 115.490 122.443 -6.953 RESID 64 (V): HA 4.480 4.480 4.436 0.044 RESID 64 (V): C 174.240 174.240 174.433 -0.193 RESID 64 (V): CA 60.181 60.181 59.256 0.925 RESID 64 (V): CB 36.590 36.590 35.071 1.519 RESID 64 (V): H 8.930 8.930 7.772 1.158 RESID 65 (Q): N 128.370 128.370 128.103 0.267 RESID 65 (Q): HA 4.430 4.430 4.333 0.097 RESID 65 (Q): C 177.110 177.110 176.392 0.718 RESID 65 (Q): CA 55.171 55.171 55.363 -0.192 RESID 65 (Q): CB 27.790 27.790 28.414 -0.624 RESID 65 (Q): H 8.870 8.870 8.619 0.251 RESID 66 (Y): N 124.870 124.870 123.086 1.784 RESID 66 (Y): HA 4.010 4.010 4.025 -0.015 RESID 66 (Y): C 176.650 176.650 176.860 -0.210 RESID 66 (Y): CA 60.281 60.281 60.768 -0.487 RESID 66 (Y): CB 37.510 37.510 36.978 0.531 RESID 66 (Y): H 7.490 7.490 8.329 -0.839 RESID 67 (E): N 125.080 125.080 118.769 6.311 RESID 67 (E): HA 3.950 3.950 3.980 -0.030 RESID 67 (E): C 179.630 179.630 178.453 1.177 RESID 67 (E): CA 60.741 60.741 58.662 2.079 RESID 67 (E): CB 28.910 28.910 28.263 0.647 RESID 67 (E): H 9.010 9.010 8.362 0.648 RESID 68 (T): N 114.620 114.620 114.521 0.099 RESID 68 (T): HA 4.000 4.000 4.084 -0.084 RESID 68 (T): C 176.510 176.510 175.026 1.484 RESID 68 (T): CA 64.921 64.921 65.240 -0.319 RESID 68 (T): CB 68.451 68.451 68.724 -0.273 RESID 68 (T): H 7.550 7.550 7.928 -0.378 RESID 69 (F): N 122.710 122.710 121.758 0.952 RESID 69 (F): HA 4.130 4.130 4.555 -0.425 RESID 69 (F): C 177.160 177.160 176.298 0.862 RESID 69 (F): CA 61.791 61.791 60.392 1.399 RESID 69 (F): CB 40.070 40.070 39.542 0.528 RESID 69 (F): H 7.740 7.740 7.732 0.008 RESID 70 (V): N 116.340 116.340 119.374 -3.034 RESID 70 (V): HA 3.690 3.690 3.361 0.329 RESID 70 (V): C 178.010 178.010 178.225 -0.215 RESID 70 (V): CA 66.391 66.391 66.480 -0.089 RESID 70 (V): CB 31.620 31.620 31.253 0.367 RESID 70 (V): H 8.600 8.600 8.298 0.302 RESID 71 (G): N 105.990 105.990 107.482 -1.492 RESID 71 (G): C 174.980 174.980 175.393 -0.413 RESID 71 (G): CA 46.750 46.750 47.311 -0.561 RESID 71 (G): H 7.690 7.690 7.677 0.013 RESID 72 (M): N 117.740 117.740 119.747 -2.007 RESID 72 (M): HA 4.260 4.260 4.430 -0.170 RESID 72 (M): C 176.400 176.400 178.458 -2.058 RESID 72 (M): CA 56.611 56.611 55.770 0.841 RESID 72 (M): CB 33.000 33.000 32.696 0.305 RESID 72 (M): H 7.450 7.450 7.483 -0.033 RESID 73 (L): N 118.370 118.370 119.449 -1.079 RESID 73 (L): HA 4.020 4.020 3.268 0.752 RESID 73 (L): C 176.700 176.700 177.659 -0.959 RESID 73 (L): CA 55.521 55.521 56.998 -1.477 RESID 73 (L): CB 43.100 43.100 40.002 3.098 RESID 73 (L): H 7.380 7.380 7.800 -0.420 RESID 74 (F): N 117.280 117.280 117.397 -0.117 RESID 74 (F): HA 4.490 4.490 4.235 0.255 RESID 74 (F): C 175.380 175.380 176.440 -1.060 RESID 74 (F): CA 57.381 57.381 59.932 -2.551 RESID 74 (F): CB 38.410 38.410 39.059 -0.649 RESID 74 (F): H 7.830 7.830 7.820 0.010 RESID 75 (L): N 120.310 120.310 118.860 1.450 RESID 75 (L): HA 4.150 4.150 4.332 -0.182 RESID 75 (L): C 176.640 176.640 176.591 0.049 RESID 75 (L): CA 55.451 55.451 54.257 1.194 RESID 75 (L): CB 41.790 41.790 41.508 0.282 RESID 75 (L): H 7.270 7.270 7.158 0.112 RESID 76 (W): N 119.350 119.350 121.742 -2.392 RESID 76 (W): HA 4.810 4.810 4.434 0.376 RESID 76 (W): C 175.050 175.050 176.285 -1.235 RESID 76 (W): CA 57.081 57.081 57.402 -0.321 RESID 76 (W): CB 29.700 29.700 26.899 2.801 RESID 76 (W): H 7.870 7.870 7.252 0.618 N HA C CA CB H RESID 4 (M): -0.325 -0.197 ----- 0.592 0.225 0.140 RESID 5 (N): -2.952 ----- ----- 0.775 0.317 -0.472 RESID 6 (H): ----- 0.319 -0.552 -1.419 -0.319 ----- RESID 7 (I): 0.442 0.016 1.385 0.065 1.201 0.158 RESID 8 (N): -7.476 -0.098 0.947 0.691 0.357 0.058 RESID 9 (T): -5.066 -0.236 0.260 0.976 -0.313 0.128 RESID 10 (K): -1.181 -0.472 -0.142 2.114 0.853 -0.290 RESID 11 (A): -2.704 -0.008 1.073 0.050 -0.169 -0.123 RESID 12 (Q): -0.317 -0.006 0.250 0.414 0.935 -0.012 RESID 13 (V): 1.364 -0.190 -0.412 1.682 -0.332 0.611 RESID 14 (I): -0.432 -0.194 -0.534 1.318 0.462 0.775 RESID 15 (E): -0.307 -0.167 -0.606 1.155 0.566 -0.214 RESID 16 (A): -1.434 0.010 0.982 0.009 -0.234 0.039 RESID 17 (F): -0.329 0.208 -0.050 -2.072 -0.177 0.076 RESID 18 (K): 1.314 -0.161 0.856 0.539 0.200 0.911 RESID 19 (V): -1.078 -0.166 -0.210 0.425 0.475 0.022 RESID 20 (F): -1.124 0.196 -0.731 -0.898 0.508 -0.008 RESID 21 (D): 0.992 0.588 0.363 -0.225 0.421 -0.312 RESID 22 (R): 2.701 0.109 0.321 0.282 0.453 0.562 RESID 23 (D): -1.152 0.323 0.211 0.107 0.336 0.590 RESID 24 (G): 2.835 ----- 0.287 1.582 ----- 0.162 RESID 25 (N): 0.364 0.472 0.023 -0.846 0.723 0.871 RESID 26 (G): 3.988 ----- -0.123 0.041 ----- 1.745 RESID 27 (Y): 1.170 0.326 2.095 1.981 0.183 1.071 RESID 28 (V): -9.103 0.479 -1.194 -1.457 0.655 -0.130 RESID 29 (T): -3.960 0.285 0.322 -1.471 0.571 -1.107 RESID 30 (V): -1.630 -0.192 0.384 0.626 -0.360 0.159 RESID 31 (D): -2.661 0.063 1.050 -0.219 0.042 -0.267 RESID 32 (Y): 1.173 0.282 -0.088 0.319 -0.273 0.090 RESID 33 (L): -0.087 -0.170 -0.776 0.120 -0.018 0.476 RESID 34 (R): -2.229 -0.335 -0.308 0.781 0.293 -0.013 RESID 35 (K): -0.498 -0.006 ----- 0.420 0.333 -0.037 RESID 36 (V): 0.611 -0.331 1.314 1.600 0.327 0.503 RESID 37 (L): -2.106 -0.096 1.583 1.337 -0.359 0.860 RESID 38 (N): -1.079 -0.002 -0.480 0.601 -0.096 0.159 RESID 39 (E): -0.718 0.029 0.237 -0.473 -0.035 -0.297 RESID 40 (L): -1.061 -0.159 0.981 1.119 0.035 0.362 RESID 41 (G): -1.408 ----- ----- 1.170 ----- 0.356 RESID 42 (D): -2.659 0.123 -1.242 -1.572 -0.740 0.433 RESID 43 (M): 3.036 -0.186 0.290 1.048 0.518 0.290 RESID 44 (M): -2.457 0.180 ----- 1.231 2.058 0.398 RESID 45 (P): ----- 0.120 1.050 -0.249 0.349 ----- RESID 46 (A): -2.018 -0.073 ----- 1.624 0.244 -0.002 RESID 47 (D): -3.963 -0.106 1.405 -1.450 -0.660 0.123 RESID 48 (E): 1.600 0.216 -0.039 -0.479 0.891 -0.855 RESID 49 (I): -0.778 -0.282 -0.868 0.216 -0.157 -0.274 RESID 50 (E): -2.933 -0.149 0.045 -0.682 -0.740 -0.193 RESID 51 (E): 0.296 0.270 0.587 0.795 0.164 -0.363 RESID 52 (M): 0.524 -0.306 ----- 1.672 0.832 0.257 RESID 53 (I): 0.382 0.231 -0.939 1.470 0.173 0.406 RESID 54 (Y): 0.987 0.129 -0.049 0.257 0.187 -0.260 RESID 55 (E): -2.366 -0.307 0.266 0.607 -0.227 0.147 RESID 56 (A): -1.491 0.149 0.811 -0.187 0.299 0.239 RESID 57 (D): 1.237 0.336 ----- 0.798 -1.460 0.165 RESID 58 (P): ----- -0.307 1.065 1.064 -0.631 ----- RESID 59 (Q): -1.372 0.398 -0.130 -1.069 -0.748 0.703 RESID 60 (N): 2.348 0.027 0.513 0.179 -0.283 0.017 RESID 61 (S): 3.468 -0.275 2.017 1.656 0.764 2.113 RESID 62 (G): 3.437 ----- 0.777 0.472 ----- 2.386 RESID 63 (Y): 1.249 0.323 -0.516 0.024 3.633 -0.018 RESID 64 (V): -6.953 0.044 -0.193 0.925 1.519 1.158 RESID 65 (Q): 0.267 0.097 0.718 -0.192 -0.624 0.251 RESID 66 (Y): 1.784 -0.015 -0.210 -0.487 0.531 -0.839 RESID 67 (E): 6.311 -0.030 1.177 2.079 0.647 0.648 RESID 68 (T): 0.099 -0.084 1.484 -0.319 -0.273 -0.378 RESID 69 (F): 0.952 -0.425 0.862 1.399 0.528 0.008 RESID 70 (V): -3.034 0.329 -0.215 -0.089 0.367 0.302 RESID 71 (G): -1.492 ----- -0.413 -0.561 ----- 0.013 RESID 72 (M): -2.007 -0.170 -2.058 0.841 0.305 -0.033 RESID 73 (L): -1.079 0.752 -0.959 -1.477 3.098 -0.420 RESID 74 (F): -0.117 0.255 -1.060 -2.551 -0.649 0.010 RESID 75 (L): 1.450 -0.182 0.049 1.194 0.282 0.112 RESID 76 (W): -2.392 0.376 -1.235 -0.321 2.801 0.618 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 70 Average Difference: 0.616 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 77 Average Difference: -0.035 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 65 Average Difference: -0.180 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 74 Average Difference: -0.261 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 69 Average Difference: -0.323 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 70 Average Difference: -0.211 +/- 0.585 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.644 -1.574 RESID 3 (H): CB 31.760 31.760 28.681 3.079 RESID 4 (M): N 120.140 120.140 126.047 -5.907 RESID 4 (M): HA 4.390 4.390 4.402 -0.012 RESID 4 (M): CA 55.160 55.160 55.346 -0.186 RESID 4 (M): CB 32.400 32.400 34.922 -2.522 RESID 4 (M): H 8.380 8.380 7.949 0.431 RESID 5 (N): N 119.370 119.370 122.823 -3.453 RESID 5 (N): CA 53.670 53.670 53.161 0.509 RESID 5 (N): CB 38.690 38.690 38.284 0.406 RESID 5 (N): H 8.360 8.360 8.364 -0.004 RESID 6 (H): HA 4.700 4.700 4.368 0.332 RESID 6 (H): C 174.900 174.900 175.456 -0.556 RESID 6 (H): CA 56.100 56.100 56.519 -0.419 RESID 6 (H): CB 29.920 29.920 30.417 -0.497 RESID 7 (I): N 121.430 121.430 128.871 -7.441 RESID 7 (I): HA 4.080 4.080 4.120 -0.040 RESID 7 (I): C 175.940 175.940 174.502 1.438 RESID 7 (I): CA 61.711 61.711 60.861 0.850 RESID 7 (I): CB 38.560 38.560 37.363 1.197 RESID 7 (I): H 8.090 8.090 8.265 -0.175 RESID 8 (N): N 121.280 121.280 127.696 -6.416 RESID 8 (N): HA 4.880 4.880 4.887 -0.007 RESID 8 (N): C 175.360 175.360 174.888 0.472 RESID 8 (N): CA 53.630 53.630 53.295 0.335 RESID 8 (N): CB 39.590 39.590 38.876 0.714 RESID 8 (N): H 8.520 8.520 8.144 0.376 RESID 9 (T): N 112.710 112.710 119.868 -7.158 RESID 9 (T): HA 4.370 4.370 4.552 -0.182 RESID 9 (T): C 174.690 174.690 174.553 0.137 RESID 9 (T): CA 62.100 62.100 61.798 0.302 RESID 9 (T): CB 71.021 71.021 71.690 -0.669 RESID 9 (T): H 8.020 8.020 8.182 -0.162 RESID 10 (K): N 122.130 122.130 126.375 -4.245 RESID 10 (K): HA 3.260 3.260 3.759 -0.499 RESID 10 (K): C 177.710 177.710 177.424 0.286 RESID 10 (K): CA 60.200 60.200 58.126 2.074 RESID 10 (K): CB 32.070 32.070 31.673 0.397 RESID 10 (K): H 8.390 8.390 8.728 -0.338 RESID 11 (A): N 118.760 118.760 122.583 -3.823 RESID 11 (A): HA 4.040 4.040 4.065 -0.025 RESID 11 (A): C 180.540 180.540 179.523 1.017 RESID 11 (A): CA 54.991 54.991 54.790 0.201 RESID 11 (A): CB 18.050 18.050 18.225 -0.175 RESID 11 (A): H 8.120 8.120 8.129 -0.009 RESID 12 (Q): N 116.840 116.840 117.970 -1.130 RESID 12 (Q): HA 4.040 4.040 4.066 -0.026 RESID 12 (Q): C 178.940 178.940 178.548 0.392 RESID 12 (Q): CA 58.561 58.561 58.561 -0.000 RESID 12 (Q): CB 29.120 29.120 28.211 0.909 RESID 12 (Q): H 7.700 7.700 7.655 0.045 RESID 13 (V): N 121.610 121.610 119.621 1.989 RESID 13 (V): HA 3.460 3.460 3.701 -0.241 RESID 13 (V): C 176.920 176.920 177.616 -0.696 RESID 13 (V): CA 66.491 66.491 65.090 1.401 RESID 13 (V): CB 31.310 31.310 31.736 -0.426 RESID 13 (V): H 7.990 7.990 7.276 0.714 RESID 14 (I): N 118.850 118.850 120.260 -1.410 RESID 14 (I): HA 3.800 3.800 3.955 -0.155 RESID 14 (I): C 178.130 178.130 178.186 -0.056 RESID 14 (I): CA 65.410 65.410 65.332 0.078 RESID 14 (I): CB 37.170 37.170 37.842 -0.672 RESID 14 (I): H 8.220 8.220 7.372 0.848 RESID 15 (E): N 118.090 118.090 118.779 -0.689 RESID 15 (E): HA 3.960 3.960 4.048 -0.088 RESID 15 (E): C 178.310 178.310 178.873 -0.563 RESID 15 (E): CA 59.340 59.340 58.897 0.443 RESID 15 (E): CB 29.260 29.260 28.897 0.363 RESID 15 (E): H 7.940 7.940 8.081 -0.141 RESID 16 (A): N 120.860 120.860 121.573 -0.713 RESID 16 (A): HA 4.130 4.130 4.075 0.055 RESID 16 (A): C 180.840 180.840 179.212 1.628 RESID 16 (A): CA 54.801 54.801 54.984 -0.183 RESID 16 (A): CB 17.790 17.790 18.202 -0.412 RESID 16 (A): H 7.560 7.560 7.664 -0.104 RESID 17 (F): N 116.830 116.830 116.857 -0.027 RESID 17 (F): HA 4.390 4.390 4.297 0.093 RESID 17 (F): C 177.550 177.550 177.532 0.018 RESID 17 (F): CA 59.931 59.931 61.509 -1.578 RESID 17 (F): CB 37.890 37.890 38.190 -0.300 RESID 17 (F): H 7.730 7.730 7.473 0.257 RESID 18 (K): N 119.360 119.360 118.966 0.394 RESID 18 (K): HA 3.970 3.970 4.207 -0.237 RESID 18 (K): C 178.860 178.860 178.057 0.803 RESID 18 (K): CA 59.631 59.631 58.407 1.224 RESID 18 (K): CB 32.460 32.460 31.961 0.499 RESID 18 (K): H 8.290 8.290 7.617 0.673 RESID 19 (V): N 116.479 116.479 119.245 -2.766 RESID 19 (V): HA 3.650 3.650 3.748 -0.098 RESID 19 (V): C 177.020 177.020 177.468 -0.448 RESID 19 (V): CA 65.051 65.051 65.548 -0.497 RESID 19 (V): CB 31.990 31.990 31.841 0.148 RESID 19 (V): H 7.400 7.400 7.550 -0.150 RESID 20 (F): N 118.120 118.120 120.555 -2.435 RESID 20 (F): HA 4.330 4.330 4.175 0.155 RESID 20 (F): C 175.750 175.750 175.664 0.086 RESID 20 (F): CA 58.791 58.791 59.835 -1.044 RESID 20 (F): CB 39.980 39.980 39.297 0.683 RESID 20 (F): H 7.260 7.260 7.428 -0.168 RESID 21 (D): N 120.640 120.640 118.841 1.799 RESID 21 (D): HA 5.130 5.130 4.415 0.715 RESID 21 (D): C 176.520 176.520 176.576 -0.056 RESID 21 (D): CA 52.540 52.540 53.971 -1.431 RESID 21 (D): CB 39.980 39.980 40.393 -0.413 RESID 21 (D): H 7.910 7.910 8.043 -0.133 RESID 22 (R): N 124.740 124.740 125.375 -0.635 RESID 22 (R): HA 4.130 4.130 4.240 -0.110 RESID 22 (R): C 177.980 177.980 177.367 0.613 RESID 22 (R): CA 58.431 58.431 57.485 0.946 RESID 22 (R): CB 30.390 30.390 30.490 -0.100 RESID 22 (R): H 8.120 8.120 7.988 0.132 RESID 23 (D): N 116.400 116.400 118.123 -1.723 RESID 23 (D): HA 4.750 4.750 4.529 0.221 RESID 23 (D): C 176.750 176.750 176.991 -0.241 RESID 23 (D): CA 54.721 54.721 54.348 0.373 RESID 23 (D): CB 41.220 41.220 40.840 0.380 RESID 23 (D): H 8.670 8.670 8.292 0.378 RESID 24 (G): N 110.310 110.310 109.488 0.822 RESID 24 (G): C 175.410 175.410 174.748 0.662 RESID 24 (G): CA 47.064 47.064 44.958 2.106 RESID 24 (G): H 8.000 8.000 7.946 0.054 RESID 25 (N): N 118.870 118.870 119.183 -0.313 RESID 25 (N): HA 4.860 4.860 4.429 0.431 RESID 25 (N): C 176.610 176.610 176.515 0.095 RESID 25 (N): CA 53.150 53.150 54.419 -1.269 RESID 25 (N): CB 39.430 39.430 39.325 0.105 RESID 25 (N): H 9.250 9.250 8.672 0.578 RESID 26 (G): N 110.130 110.130 106.359 3.771 RESID 26 (G): C 173.300 173.300 173.368 -0.068 RESID 26 (G): CA 45.590 45.590 45.039 0.551 RESID 26 (G): H 10.110 10.110 8.512 1.598 RESID 27 (Y): N 118.030 118.030 119.497 -1.467 RESID 27 (Y): HA 5.650 5.650 5.376 0.274 RESID 27 (Y): C 176.130 176.130 174.013 2.117 RESID 27 (Y): CA 57.291 57.291 55.830 1.461 RESID 27 (Y): CB 41.490 41.490 40.687 0.803 RESID 27 (Y): H 8.010 8.010 7.298 0.712 RESID 28 (V): N 111.260 111.260 117.206 -5.946 RESID 28 (V): HA 5.140 5.140 4.671 0.469 RESID 28 (V): C 175.330 175.330 174.911 0.419 RESID 28 (V): CA 59.091 59.091 59.794 -0.703 RESID 28 (V): CB 36.340 36.340 35.922 0.418 RESID 28 (V): H 8.810 8.810 8.847 -0.037 RESID 29 (T): N 111.560 111.560 114.020 -2.460 RESID 29 (T): HA 4.680 4.680 5.124 -0.444 RESID 29 (T): C 176.260 176.260 176.034 0.226 RESID 29 (T): CA 60.761 60.761 61.580 -0.819 RESID 29 (T): CB 69.981 69.981 70.335 -0.353 RESID 29 (T): H 7.450 7.450 8.284 -0.834 RESID 30 (V): N 119.990 119.990 121.978 -1.988 RESID 30 (V): HA 3.560 3.560 3.714 -0.154 RESID 30 (V): C 177.080 177.080 176.414 0.666 RESID 30 (V): CA 65.941 65.941 65.667 0.274 RESID 30 (V): CB 31.400 31.400 31.787 -0.387 RESID 30 (V): H 7.990 7.990 7.894 0.096 RESID 31 (D): N 117.730 117.730 120.302 -2.572 RESID 31 (D): HA 4.320 4.320 4.264 0.056 RESID 31 (D): C 178.650 178.650 177.944 0.706 RESID 31 (D): CA 57.411 57.411 57.391 0.020 RESID 31 (D): CB 40.710 40.710 40.737 -0.027 RESID 31 (D): H 8.060 8.060 8.362 -0.302 RESID 32 (Y): N 121.060 121.060 119.852 1.208 RESID 32 (Y): HA 4.200 4.200 4.153 0.047 RESID 32 (Y): C 177.040 177.040 177.208 -0.168 RESID 32 (Y): CA 61.171 61.171 61.058 0.113 RESID 32 (Y): CB 37.840 37.840 38.681 -0.841 RESID 32 (Y): H 7.760 7.760 7.575 0.185 RESID 33 (L): N 120.480 120.480 121.289 -0.809 RESID 33 (L): HA 3.950 3.950 4.241 -0.291 RESID 33 (L): C 178.060 178.060 178.458 -0.398 RESID 33 (L): CA 58.780 58.780 58.626 0.154 RESID 33 (L): CB 42.140 42.140 42.091 0.049 RESID 33 (L): H 8.170 8.170 8.174 -0.004 RESID 34 (R): N 115.900 115.900 117.960 -2.060 RESID 34 (R): HA 3.690 3.690 4.066 -0.376 RESID 34 (R): C 178.210 178.210 178.397 -0.187 RESID 34 (R): CA 60.381 60.381 59.264 1.117 RESID 34 (R): CB 30.330 30.330 30.035 0.295 RESID 34 (R): H 8.260 8.260 8.269 -0.009 RESID 35 (K): N 119.800 119.800 119.786 0.014 RESID 35 (K): HA 3.960 3.960 3.921 0.039 RESID 35 (K): CA 59.851 59.851 59.200 0.651 RESID 35 (K): CB 32.610 32.610 32.130 0.480 RESID 35 (K): H 7.460 7.460 7.345 0.115 RESID 36 (V): N 119.380 119.380 118.109 1.271 RESID 36 (V): HA 3.500 3.500 3.590 -0.090 RESID 36 (V): C 178.790 178.790 177.729 1.061 RESID 36 (V): CA 66.191 66.191 64.701 1.490 RESID 36 (V): CB 31.820 31.820 31.795 0.025 RESID 36 (V): H 8.020 8.020 7.355 0.665 RESID 37 (L): N 116.970 116.970 118.183 -1.213 RESID 37 (L): HA 4.060 4.060 4.250 -0.190 RESID 37 (L): C 179.560 179.560 178.180 1.380 RESID 37 (L): CA 57.991 57.991 56.240 1.751 RESID 37 (L): CB 41.010 41.010 41.074 -0.064 RESID 37 (L): H 8.250 8.250 7.494 0.756 RESID 38 (N): N 116.710 116.710 118.474 -1.764 RESID 38 (N): HA 4.580 4.580 4.458 0.122 RESID 38 (N): C 177.520 177.520 177.055 0.465 RESID 38 (N): CA 55.950 55.950 55.846 0.104 RESID 38 (N): CB 39.090 39.090 38.740 0.350 RESID 38 (N): H 8.120 8.120 7.911 0.209 RESID 39 (E): N 118.700 118.700 119.992 -1.292 RESID 39 (E): HA 4.250 4.250 4.045 0.205 RESID 39 (E): C 177.680 177.680 178.165 -0.485 RESID 39 (E): CA 57.801 57.801 58.914 -1.113 RESID 39 (E): CB 29.570 29.570 29.344 0.226 RESID 39 (E): H 7.800 7.800 7.811 -0.011 RESID 40 (L): N 118.760 118.760 114.305 4.455 RESID 40 (L): HA 4.370 4.370 4.774 -0.404 RESID 40 (L): C 177.940 177.940 177.841 0.099 RESID 40 (L): CA 55.751 55.751 54.482 1.269 RESID 40 (L): CB 42.130 42.130 40.913 1.217 RESID 40 (L): H 7.710 7.710 7.454 0.256 RESID 41 (G): N 106.700 106.700 108.710 -2.010 RESID 41 (G): CA 46.100 46.100 46.532 -0.432 RESID 41 (G): H 7.780 7.780 7.851 -0.071 RESID 42 (D): N 120.920 120.920 120.668 0.252 RESID 42 (D): HA 4.560 4.560 4.526 0.034 RESID 42 (D): C 176.280 176.280 177.221 -0.941 RESID 42 (D): CA 54.891 54.891 56.426 -1.535 RESID 42 (D): CB 40.410 40.410 40.896 -0.486 RESID 42 (D): H 8.440 8.440 7.969 0.471 RESID 43 (M): N 118.550 118.550 117.417 1.133 RESID 43 (M): HA 4.380 4.380 4.372 0.008 RESID 43 (M): C 175.810 175.810 176.530 -0.720 RESID 43 (M): CA 56.801 56.801 56.798 0.003 RESID 43 (M): CB 33.140 33.140 34.238 -1.098 RESID 43 (M): H 8.180 8.180 7.367 0.813 RESID 44 (M): N 119.050 119.050 117.852 1.198 RESID 44 (M): HA 4.870 4.870 4.851 0.019 RESID 44 (M): CA 53.170 53.170 50.992 2.178 RESID 44 (M): CB 33.870 33.870 33.233 0.637 RESID 44 (M): H 7.920 7.920 8.158 -0.238 RESID 45 (P): HA 4.530 4.530 4.365 0.165 RESID 45 (P): C 177.450 177.450 176.927 0.523 RESID 45 (P): CA 62.751 62.751 63.246 -0.495 RESID 45 (P): CB 32.340 32.340 31.858 0.482 RESID 46 (A): N 126.480 126.480 127.960 -1.480 RESID 46 (A): HA 4.090 4.090 3.983 0.107 RESID 46 (A): CA 55.531 55.531 54.831 0.700 RESID 46 (A): CB 18.870 18.870 18.970 -0.100 RESID 46 (A): H 8.660 8.660 8.450 0.210 RESID 47 (D): N 115.320 115.320 118.922 -3.602 RESID 47 (D): HA 4.400 4.400 4.381 0.019 RESID 47 (D): C 179.710 179.710 177.913 1.797 RESID 47 (D): CA 56.701 56.701 57.598 -0.897 RESID 47 (D): CB 39.690 39.690 40.477 -0.787 RESID 47 (D): H 8.840 8.840 8.610 0.230 RESID 48 (E): N 120.590 120.590 119.868 0.722 RESID 48 (E): HA 4.270 4.270 4.211 0.059 RESID 48 (E): C 178.700 178.700 178.782 -0.082 RESID 48 (E): CA 58.521 58.521 59.142 -0.622 RESID 48 (E): CB 29.900 29.900 29.198 0.702 RESID 48 (E): H 7.580 7.580 8.502 -0.922 RESID 49 (I): N 119.990 119.990 119.323 0.667 RESID 49 (I): HA 3.780 3.780 3.921 -0.141 RESID 49 (I): C 177.640 177.640 178.599 -0.959 RESID 49 (I): CA 65.131 65.131 65.162 -0.032 RESID 49 (I): CB 37.700 37.700 38.059 -0.360 RESID 49 (I): H 7.690 7.690 7.515 0.175 RESID 50 (E): N 117.290 117.290 119.467 -2.177 RESID 50 (E): HA 3.970 3.970 4.083 -0.113 RESID 50 (E): C 179.400 179.400 179.502 -0.102 RESID 50 (E): CA 59.181 59.181 59.719 -0.538 RESID 50 (E): CB 28.650 28.650 29.371 -0.721 RESID 50 (E): H 8.040 8.040 8.148 -0.108 RESID 51 (E): N 119.160 119.160 119.550 -0.390 RESID 51 (E): HA 4.220 4.220 4.280 -0.061 RESID 51 (E): C 179.810 179.810 179.681 0.129 RESID 51 (E): CA 59.451 59.451 58.944 0.507 RESID 51 (E): CB 29.310 29.310 29.648 -0.338 RESID 51 (E): H 7.750 7.750 8.093 -0.343 RESID 52 (M): N 118.780 118.780 118.693 0.087 RESID 52 (M): HA 4.200 4.200 4.364 -0.164 RESID 52 (M): CA 59.191 59.191 58.145 1.046 RESID 52 (M): CB 33.580 33.580 32.445 1.135 RESID 52 (M): H 7.998 7.998 7.839 0.159 RESID 53 (I): N 120.910 120.910 118.911 1.999 RESID 53 (I): HA 3.530 3.530 3.329 0.201 RESID 53 (I): C 177.086 177.086 177.367 -0.281 RESID 53 (I): CA 66.669 66.669 64.805 1.864 RESID 53 (I): CB 37.680 37.680 37.263 0.417 RESID 53 (I): H 8.420 8.420 8.077 0.343 RESID 54 (Y): N 119.030 119.030 118.373 0.657 RESID 54 (Y): HA 4.300 4.300 4.186 0.114 RESID 54 (Y): C 177.910 177.910 177.828 0.082 RESID 54 (Y): CA 60.771 60.771 61.211 -0.440 RESID 54 (Y): CB 37.550 37.550 37.653 -0.103 RESID 54 (Y): H 7.850 7.850 7.737 0.113 RESID 55 (E): N 115.700 115.700 118.043 -2.343 RESID 55 (E): HA 3.900 3.900 4.202 -0.302 RESID 55 (E): C 178.280 178.280 177.746 0.534 RESID 55 (E): CA 58.391 58.391 57.657 0.734 RESID 55 (E): CB 29.510 29.510 29.628 -0.118 RESID 55 (E): H 7.850 7.850 7.825 0.025 RESID 56 (A): N 119.710 119.710 122.037 -2.327 RESID 56 (A): HA 4.390 4.390 4.153 0.237 RESID 56 (A): C 177.670 177.670 176.684 0.986 RESID 56 (A): CA 53.170 53.170 53.783 -0.613 RESID 56 (A): CB 19.990 19.990 19.479 0.511 RESID 56 (A): H 8.009 8.009 7.448 0.561 RESID 57 (D): N 117.020 117.020 115.960 1.060 RESID 57 (D): HA 5.340 5.340 5.063 0.277 RESID 57 (D): CA 52.310 52.310 51.240 1.070 RESID 57 (D): CB 40.870 40.870 42.087 -1.216 RESID 57 (D): H 8.020 8.020 8.085 -0.065 RESID 58 (P): HA 4.310 4.310 4.722 -0.412 RESID 58 (P): C 178.470 178.470 177.178 1.292 RESID 58 (P): CA 65.331 65.331 64.097 1.234 RESID 58 (P): CB 31.630 31.630 32.290 -0.660 RESID 59 (Q): N 115.810 115.810 115.434 0.376 RESID 59 (Q): HA 4.510 4.510 4.219 0.291 RESID 59 (Q): C 176.290 176.290 175.856 0.434 RESID 59 (Q): CA 54.881 54.881 55.602 -0.721 RESID 59 (Q): CB 27.580 27.580 28.653 -1.073 RESID 59 (Q): H 8.750 8.750 7.961 0.789 RESID 60 (N): N 118.250 118.250 116.154 2.096 RESID 60 (N): HA 4.400 4.400 4.365 0.035 RESID 60 (N): C 175.330 175.330 174.638 0.692 RESID 60 (N): CA 54.411 54.411 54.133 0.279 RESID 60 (N): CB 36.770 36.770 36.929 -0.159 RESID 60 (N): H 8.350 8.350 8.118 0.232 RESID 61 (S): N 118.650 118.650 114.440 4.210 RESID 61 (S): HA 4.300 4.300 4.558 -0.258 RESID 61 (S): C 176.810 176.810 174.860 1.950 RESID 61 (S): CA 60.881 60.881 57.925 2.956 RESID 61 (S): CB 65.031 65.031 63.979 1.052 RESID 61 (S): H 9.990 9.990 7.986 2.004 RESID 62 (G): N 112.630 112.630 109.304 3.326 RESID 62 (G): C 173.960 173.960 173.431 0.529 RESID 62 (G): CA 45.330 45.330 45.383 -0.053 RESID 62 (G): H 10.440 10.440 8.014 2.426 RESID 63 (Y): N 121.250 121.250 119.959 1.291 RESID 63 (Y): HA 5.250 5.250 5.059 0.191 RESID 63 (Y): C 173.900 173.900 175.156 -1.256 RESID 63 (Y): CA 57.271 57.271 57.074 0.197 RESID 63 (Y): CB 42.760 42.760 38.355 4.405 RESID 63 (Y): H 8.180 8.180 7.845 0.335 RESID 64 (V): N 115.490 115.490 122.622 -7.132 RESID 64 (V): HA 4.480 4.480 4.477 0.003 RESID 64 (V): C 174.240 174.240 174.627 -0.387 RESID 64 (V): CA 60.181 60.181 59.261 0.920 RESID 64 (V): CB 36.590 36.590 34.884 1.706 RESID 64 (V): H 8.930 8.930 8.491 0.439 RESID 65 (Q): N 128.370 128.370 129.089 -0.719 RESID 65 (Q): HA 4.430 4.430 4.497 -0.067 RESID 65 (Q): C 177.110 177.110 176.473 0.637 RESID 65 (Q): CA 55.171 55.171 55.045 0.126 RESID 65 (Q): CB 27.790 27.790 27.484 0.306 RESID 65 (Q): H 8.870 8.870 8.880 -0.010 RESID 66 (Y): N 124.870 124.870 122.274 2.596 RESID 66 (Y): HA 4.010 4.010 3.963 0.047 RESID 66 (Y): C 176.650 176.650 176.871 -0.221 RESID 66 (Y): CA 60.281 60.281 60.784 -0.503 RESID 66 (Y): CB 37.510 37.510 36.824 0.686 RESID 66 (Y): H 7.490 7.490 8.085 -0.595 RESID 67 (E): N 125.080 125.080 119.002 6.078 RESID 67 (E): HA 3.950 3.950 3.689 0.261 RESID 67 (E): C 179.630 179.630 178.121 1.509 RESID 67 (E): CA 60.741 60.741 59.093 1.648 RESID 67 (E): CB 28.910 28.910 28.593 0.317 RESID 67 (E): H 9.010 9.010 7.950 1.060 RESID 68 (T): N 114.620 114.620 112.482 2.138 RESID 68 (T): HA 4.000 4.000 4.228 -0.228 RESID 68 (T): C 176.510 176.510 176.117 0.393 RESID 68 (T): CA 64.921 64.921 63.681 1.240 RESID 68 (T): CB 68.451 68.451 69.268 -0.817 RESID 68 (T): H 7.550 7.550 7.434 0.116 RESID 69 (F): N 122.710 122.710 123.324 -0.614 RESID 69 (F): HA 4.130 4.130 4.172 -0.042 RESID 69 (F): C 177.160 177.160 176.794 0.366 RESID 69 (F): CA 61.791 61.791 61.443 0.348 RESID 69 (F): CB 40.070 40.070 38.927 1.143 RESID 69 (F): H 7.740 7.740 7.976 -0.236 RESID 70 (V): N 116.340 116.340 117.793 -1.453 RESID 70 (V): HA 3.690 3.690 3.540 0.150 RESID 70 (V): C 178.010 178.010 178.403 -0.393 RESID 70 (V): CA 66.391 66.391 66.735 -0.344 RESID 70 (V): CB 31.620 31.620 31.049 0.571 RESID 70 (V): H 8.600 8.600 7.958 0.642 RESID 71 (G): N 105.990 105.990 107.410 -1.420 RESID 71 (G): C 174.980 174.980 175.128 -0.148 RESID 71 (G): CA 46.750 46.750 47.023 -0.273 RESID 71 (G): H 7.690 7.690 8.191 -0.501 RESID 72 (M): N 117.740 117.740 119.251 -1.511 RESID 72 (M): HA 4.260 4.260 4.488 -0.228 RESID 72 (M): C 176.400 176.400 177.557 -1.157 RESID 72 (M): CA 56.611 56.611 56.688 -0.077 RESID 72 (M): CB 33.000 33.000 32.967 0.033 RESID 72 (M): H 7.450 7.450 7.513 -0.063 RESID 73 (L): N 118.370 118.370 123.395 -5.025 RESID 73 (L): HA 4.020 4.020 3.743 0.277 RESID 73 (L): C 176.700 176.700 176.466 0.234 RESID 73 (L): CA 55.521 55.521 57.063 -1.542 RESID 73 (L): CB 43.100 43.100 41.886 1.214 RESID 73 (L): H 7.380 7.380 7.649 -0.269 RESID 74 (F): N 117.280 117.280 114.978 2.302 RESID 74 (F): HA 4.490 4.490 3.783 0.707 RESID 74 (F): C 175.380 175.380 175.753 -0.373 RESID 74 (F): CA 57.381 57.381 58.131 -0.750 RESID 74 (F): CB 38.410 38.410 37.995 0.415 RESID 74 (F): H 7.830 7.830 7.559 0.271 RESID 75 (L): N 120.310 120.310 120.607 -0.297 RESID 75 (L): HA 4.150 4.150 4.341 -0.191 RESID 75 (L): C 176.640 176.640 177.140 -0.500 RESID 75 (L): CA 55.451 55.451 53.871 1.580 RESID 75 (L): CB 41.790 41.790 41.487 0.303 RESID 75 (L): H 7.270 7.270 6.941 0.329 RESID 76 (W): N 119.350 119.350 121.214 -1.864 RESID 76 (W): HA 4.810 4.810 4.525 0.285 RESID 76 (W): C 175.050 175.050 176.261 -1.211 RESID 76 (W): CA 57.081 57.081 57.013 0.068 RESID 76 (W): CB 29.700 29.700 27.193 2.507 RESID 76 (W): H 7.870 7.870 7.596 0.274 N HA C CA CB H RESID 4 (M): -5.907 -0.012 ----- -0.186 -2.522 0.431 RESID 5 (N): -3.453 ----- ----- 0.509 0.406 -0.004 RESID 6 (H): ----- 0.332 -0.556 -0.419 -0.497 ----- RESID 7 (I): -7.441 -0.040 1.438 0.850 1.197 -0.175 RESID 8 (N): -6.416 -0.007 0.472 0.335 0.714 0.376 RESID 9 (T): -7.158 -0.182 0.137 0.302 -0.669 -0.162 RESID 10 (K): -4.245 -0.499 0.286 2.074 0.397 -0.338 RESID 11 (A): -3.823 -0.025 1.017 0.201 -0.175 -0.009 RESID 12 (Q): -1.130 -0.026 0.392 -0.000 0.909 0.045 RESID 13 (V): 1.989 -0.241 -0.696 1.401 -0.426 0.714 RESID 14 (I): -1.410 -0.155 -0.056 0.078 -0.672 0.848 RESID 15 (E): -0.689 -0.088 -0.563 0.443 0.363 -0.141 RESID 16 (A): -0.713 0.055 1.628 -0.183 -0.412 -0.104 RESID 17 (F): -0.027 0.093 0.018 -1.578 -0.300 0.257 RESID 18 (K): 0.394 -0.237 0.803 1.224 0.499 0.673 RESID 19 (V): -2.766 -0.098 -0.448 -0.497 0.148 -0.150 RESID 20 (F): -2.435 0.155 0.086 -1.044 0.683 -0.168 RESID 21 (D): 1.799 0.715 -0.056 -1.431 -0.413 -0.133 RESID 22 (R): -0.635 -0.110 0.613 0.946 -0.100 0.132 RESID 23 (D): -1.723 0.221 -0.241 0.373 0.380 0.378 RESID 24 (G): 0.822 ----- 0.662 2.106 ----- 0.054 RESID 25 (N): -0.313 0.431 0.095 -1.269 0.105 0.578 RESID 26 (G): 3.771 ----- -0.068 0.551 ----- 1.598 RESID 27 (Y): -1.467 0.274 2.117 1.461 0.803 0.712 RESID 28 (V): -5.946 0.469 0.419 -0.703 0.418 -0.037 RESID 29 (T): -2.460 -0.444 0.226 -0.819 -0.353 -0.834 RESID 30 (V): -1.988 -0.154 0.666 0.274 -0.387 0.096 RESID 31 (D): -2.572 0.056 0.706 0.020 -0.027 -0.302 RESID 32 (Y): 1.208 0.047 -0.168 0.113 -0.841 0.185 RESID 33 (L): -0.809 -0.291 -0.398 0.154 0.049 -0.004 RESID 34 (R): -2.060 -0.376 -0.187 1.117 0.295 -0.009 RESID 35 (K): 0.014 0.039 ----- 0.651 0.480 0.115 RESID 36 (V): 1.271 -0.090 1.061 1.490 0.025 0.665 RESID 37 (L): -1.213 -0.190 1.380 1.751 -0.064 0.756 RESID 38 (N): -1.764 0.122 0.465 0.104 0.350 0.209 RESID 39 (E): -1.292 0.205 -0.485 -1.113 0.226 -0.011 RESID 40 (L): 4.455 -0.404 0.099 1.269 1.217 0.256 RESID 41 (G): -2.010 ----- ----- -0.432 ----- -0.071 RESID 42 (D): 0.252 0.034 -0.941 -1.535 -0.486 0.471 RESID 43 (M): 1.133 0.008 -0.720 0.003 -1.098 0.813 RESID 44 (M): 1.198 0.019 ----- 2.178 0.637 -0.238 RESID 45 (P): ----- 0.165 0.523 -0.495 0.482 ----- RESID 46 (A): -1.480 0.107 ----- 0.700 -0.100 0.210 RESID 47 (D): -3.602 0.019 1.797 -0.897 -0.787 0.230 RESID 48 (E): 0.722 0.059 -0.082 -0.622 0.702 -0.922 RESID 49 (I): 0.667 -0.141 -0.959 -0.032 -0.360 0.175 RESID 50 (E): -2.177 -0.113 -0.102 -0.538 -0.721 -0.108 RESID 51 (E): -0.390 -0.061 0.129 0.507 -0.338 -0.343 RESID 52 (M): 0.087 -0.164 ----- 1.046 1.135 0.159 RESID 53 (I): 1.999 0.201 -0.281 1.864 0.417 0.343 RESID 54 (Y): 0.657 0.114 0.082 -0.440 -0.103 0.113 RESID 55 (E): -2.343 -0.302 0.534 0.734 -0.118 0.025 RESID 56 (A): -2.327 0.237 0.986 -0.613 0.511 0.561 RESID 57 (D): 1.060 0.277 ----- 1.070 -1.216 -0.065 RESID 58 (P): ----- -0.412 1.292 1.234 -0.660 ----- RESID 59 (Q): 0.376 0.291 0.434 -0.721 -1.073 0.789 RESID 60 (N): 2.096 0.035 0.692 0.279 -0.159 0.232 RESID 61 (S): 4.210 -0.258 1.950 2.956 1.052 2.004 RESID 62 (G): 3.326 ----- 0.529 -0.053 ----- 2.426 RESID 63 (Y): 1.291 0.191 -1.256 0.197 4.405 0.335 RESID 64 (V): -7.132 0.003 -0.387 0.920 1.706 0.439 RESID 65 (Q): -0.719 -0.067 0.637 0.126 0.306 -0.010 RESID 66 (Y): 2.596 0.047 -0.221 -0.503 0.686 -0.595 RESID 67 (E): 6.078 0.261 1.509 1.648 0.317 1.060 RESID 68 (T): 2.138 -0.228 0.393 1.240 -0.817 0.116 RESID 69 (F): -0.614 -0.042 0.366 0.348 1.143 -0.236 RESID 70 (V): -1.453 0.150 -0.393 -0.344 0.571 0.642 RESID 71 (G): -1.420 ----- -0.148 -0.273 ----- -0.501 RESID 72 (M): -1.511 -0.228 -1.157 -0.077 0.033 -0.063 RESID 73 (L): -5.025 0.277 0.234 -1.542 1.214 -0.269 RESID 74 (F): 2.302 0.707 -0.373 -0.750 0.415 0.271 RESID 75 (L): -0.297 -0.191 -0.500 1.580 0.303 0.329 RESID 76 (W): -1.864 0.285 -1.211 0.068 2.507 0.274 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 70 Average Difference: 0.833 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 77 Average Difference: -0.035 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 65 Average Difference: -0.219 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 74 Average Difference: -0.241 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 69 Average Difference: -0.223 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 70 Average Difference: -0.216 +/- 0.546 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.548 -0.478 RESID 3 (H): CB 31.760 31.760 30.256 1.504 RESID 4 (M): N 120.140 120.140 124.286 -4.146 RESID 4 (M): HA 4.390 4.390 4.583 -0.193 RESID 4 (M): CA 55.160 55.160 54.688 0.472 RESID 4 (M): CB 32.400 32.400 33.189 -0.789 RESID 4 (M): H 8.380 8.380 8.458 -0.078 RESID 5 (N): N 119.370 119.370 125.850 -6.480 RESID 5 (N): CA 53.670 53.670 52.547 1.123 RESID 5 (N): CB 38.690 38.690 36.710 1.980 RESID 5 (N): H 8.360 8.360 8.876 -0.516 RESID 6 (H): HA 4.700 4.700 4.650 0.050 RESID 6 (H): C 174.900 174.900 174.103 0.797 RESID 6 (H): CA 56.100 56.100 55.298 0.802 RESID 6 (H): CB 29.920 29.920 29.198 0.722 RESID 7 (I): N 121.430 121.430 127.038 -5.608 RESID 7 (I): HA 4.080 4.080 4.185 -0.105 RESID 7 (I): C 175.940 175.940 174.513 1.427 RESID 7 (I): CA 61.711 61.711 60.172 1.538 RESID 7 (I): CB 38.560 38.560 38.413 0.147 RESID 7 (I): H 8.090 8.090 7.692 0.398 RESID 8 (N): N 121.280 121.280 128.215 -6.935 RESID 8 (N): HA 4.880 4.880 4.893 -0.013 RESID 8 (N): C 175.360 175.360 174.571 0.789 RESID 8 (N): CA 53.630 53.630 53.258 0.372 RESID 8 (N): CB 39.590 39.590 38.022 1.568 RESID 8 (N): H 8.520 8.520 8.572 -0.052 RESID 9 (T): N 112.710 112.710 116.922 -4.212 RESID 9 (T): HA 4.370 4.370 4.565 -0.195 RESID 9 (T): C 174.690 174.690 174.824 -0.134 RESID 9 (T): CA 62.100 62.100 60.746 1.353 RESID 9 (T): CB 71.021 71.021 70.286 0.735 RESID 9 (T): H 8.020 8.020 7.836 0.184 RESID 10 (K): N 122.130 122.130 124.110 -1.980 RESID 10 (K): HA 3.260 3.260 3.741 -0.481 RESID 10 (K): C 177.710 177.710 177.271 0.439 RESID 10 (K): CA 60.200 60.200 57.737 2.463 RESID 10 (K): CB 32.070 32.070 31.941 0.129 RESID 10 (K): H 8.390 8.390 8.691 -0.301 RESID 11 (A): N 118.760 118.760 122.423 -3.663 RESID 11 (A): HA 4.040 4.040 3.933 0.107 RESID 11 (A): C 180.540 180.540 179.452 1.088 RESID 11 (A): CA 54.991 54.991 54.851 0.140 RESID 11 (A): CB 18.050 18.050 18.383 -0.333 RESID 11 (A): H 8.120 8.120 7.585 0.535 RESID 12 (Q): N 116.840 116.840 117.488 -0.648 RESID 12 (Q): HA 4.040 4.040 4.033 0.007 RESID 12 (Q): C 178.940 178.940 178.544 0.396 RESID 12 (Q): CA 58.561 58.561 58.527 0.034 RESID 12 (Q): CB 29.120 29.120 27.904 1.216 RESID 12 (Q): H 7.700 7.700 7.614 0.086 RESID 13 (V): N 121.610 121.610 119.446 2.164 RESID 13 (V): HA 3.460 3.460 3.795 -0.335 RESID 13 (V): C 176.920 176.920 177.705 -0.785 RESID 13 (V): CA 66.491 66.491 64.527 1.964 RESID 13 (V): CB 31.310 31.310 31.208 0.102 RESID 13 (V): H 7.990 7.990 7.606 0.384 RESID 14 (I): N 118.850 118.850 120.393 -1.543 RESID 14 (I): HA 3.800 3.800 3.966 -0.166 RESID 14 (I): C 178.130 178.130 177.963 0.167 RESID 14 (I): CA 65.410 65.410 65.284 0.126 RESID 14 (I): CB 37.170 37.170 37.714 -0.544 RESID 14 (I): H 8.220 8.220 7.346 0.874 RESID 15 (E): N 118.090 118.090 119.054 -0.964 RESID 15 (E): HA 3.960 3.960 3.971 -0.011 RESID 15 (E): C 178.310 178.310 178.858 -0.548 RESID 15 (E): CA 59.340 59.340 59.148 0.192 RESID 15 (E): CB 29.260 29.260 28.931 0.329 RESID 15 (E): H 7.940 7.940 8.064 -0.124 RESID 16 (A): N 120.860 120.860 121.779 -0.919 RESID 16 (A): HA 4.130 4.130 4.155 -0.025 RESID 16 (A): C 180.840 180.840 179.801 1.039 RESID 16 (A): CA 54.801 54.801 54.841 -0.040 RESID 16 (A): CB 17.790 17.790 18.373 -0.584 RESID 16 (A): H 7.560 7.560 7.331 0.229 RESID 17 (F): N 116.830 116.830 116.610 0.220 RESID 17 (F): HA 4.390 4.390 4.085 0.305 RESID 17 (F): C 177.550 177.550 177.589 -0.039 RESID 17 (F): CA 59.931 59.931 61.512 -1.581 RESID 17 (F): CB 37.890 37.890 38.073 -0.183 RESID 17 (F): H 7.730 7.730 7.395 0.335 RESID 18 (K): N 119.360 119.360 119.007 0.353 RESID 18 (K): HA 3.970 3.970 4.198 -0.228 RESID 18 (K): C 178.860 178.860 177.912 0.948 RESID 18 (K): CA 59.631 59.631 59.073 0.558 RESID 18 (K): CB 32.460 32.460 32.633 -0.173 RESID 18 (K): H 8.290 8.290 7.836 0.454 RESID 19 (V): N 116.479 116.479 118.499 -2.020 RESID 19 (V): HA 3.650 3.650 3.832 -0.182 RESID 19 (V): C 177.020 177.020 176.790 0.230 RESID 19 (V): CA 65.051 65.051 64.162 0.889 RESID 19 (V): CB 31.990 31.990 31.988 0.003 RESID 19 (V): H 7.400 7.400 7.782 -0.382 RESID 20 (F): N 118.120 118.120 121.108 -2.988 RESID 20 (F): HA 4.330 4.330 4.201 0.129 RESID 20 (F): C 175.750 175.750 175.748 0.002 RESID 20 (F): CA 58.791 58.791 60.289 -1.498 RESID 20 (F): CB 39.980 39.980 39.409 0.571 RESID 20 (F): H 7.260 7.260 7.426 -0.166 RESID 21 (D): N 120.640 120.640 118.832 1.808 RESID 21 (D): HA 5.130 5.130 4.709 0.421 RESID 21 (D): C 176.520 176.520 175.999 0.521 RESID 21 (D): CA 52.540 52.540 52.799 -0.259 RESID 21 (D): CB 39.980 39.980 39.920 0.060 RESID 21 (D): H 7.910 7.910 8.094 -0.184 RESID 22 (R): N 124.740 124.740 123.415 1.325 RESID 22 (R): HA 4.130 4.130 4.402 -0.272 RESID 22 (R): C 177.980 177.980 176.539 1.441 RESID 22 (R): CA 58.431 58.431 56.367 2.064 RESID 22 (R): CB 30.390 30.390 30.304 0.086 RESID 22 (R): H 8.120 8.120 7.944 0.176 RESID 23 (D): N 116.400 116.400 119.253 -2.853 RESID 23 (D): HA 4.750 4.750 4.635 0.115 RESID 23 (D): C 176.750 176.750 177.113 -0.363 RESID 23 (D): CA 54.721 54.721 54.854 -0.133 RESID 23 (D): CB 41.220 41.220 41.319 -0.099 RESID 23 (D): H 8.670 8.670 7.837 0.833 RESID 24 (G): N 110.310 110.310 108.329 1.981 RESID 24 (G): C 175.410 175.410 175.037 0.373 RESID 24 (G): CA 47.064 47.064 45.134 1.930 RESID 24 (G): H 8.000 8.000 8.023 -0.023 RESID 25 (N): N 118.870 118.870 119.763 -0.893 RESID 25 (N): HA 4.860 4.860 4.388 0.472 RESID 25 (N): C 176.610 176.610 175.980 0.630 RESID 25 (N): CA 53.150 53.150 54.333 -1.183 RESID 25 (N): CB 39.430 39.430 38.722 0.708 RESID 25 (N): H 9.250 9.250 8.602 0.648 RESID 26 (G): N 110.130 110.130 105.807 4.323 RESID 26 (G): C 173.300 173.300 173.152 0.148 RESID 26 (G): CA 45.590 45.590 45.334 0.256 RESID 26 (G): H 10.110 10.110 8.509 1.601 RESID 27 (Y): N 118.030 118.030 116.584 1.446 RESID 27 (Y): HA 5.650 5.650 5.618 0.032 RESID 27 (Y): C 176.130 176.130 173.503 2.627 RESID 27 (Y): CA 57.291 57.291 56.409 0.882 RESID 27 (Y): CB 41.490 41.490 40.704 0.786 RESID 27 (Y): H 8.010 8.010 6.959 1.051 RESID 28 (V): N 111.260 111.260 118.757 -7.497 RESID 28 (V): HA 5.140 5.140 4.827 0.313 RESID 28 (V): C 175.330 175.330 176.120 -0.790 RESID 28 (V): CA 59.091 59.091 60.383 -1.292 RESID 28 (V): CB 36.340 36.340 36.366 -0.026 RESID 28 (V): H 8.810 8.810 8.700 0.110 RESID 29 (T): N 111.560 111.560 116.115 -4.555 RESID 29 (T): HA 4.680 4.680 4.569 0.111 RESID 29 (T): C 176.260 176.260 176.024 0.236 RESID 29 (T): CA 60.761 60.761 62.728 -1.968 RESID 29 (T): CB 69.981 69.981 69.521 0.460 RESID 29 (T): H 7.450 7.450 8.600 -1.150 RESID 30 (V): N 119.990 119.990 122.618 -2.628 RESID 30 (V): HA 3.560 3.560 3.875 -0.315 RESID 30 (V): C 177.080 177.080 176.549 0.531 RESID 30 (V): CA 65.941 65.941 63.931 2.010 RESID 30 (V): CB 31.400 31.400 31.815 -0.415 RESID 30 (V): H 7.990 7.990 7.838 0.152 RESID 31 (D): N 117.730 117.730 121.004 -3.274 RESID 31 (D): HA 4.320 4.320 4.250 0.070 RESID 31 (D): C 178.650 178.650 177.629 1.021 RESID 31 (D): CA 57.411 57.411 58.078 -0.667 RESID 31 (D): CB 40.710 40.710 40.714 -0.004 RESID 31 (D): H 8.060 8.060 8.748 -0.688 RESID 32 (Y): N 121.060 121.060 119.511 1.549 RESID 32 (Y): HA 4.200 4.200 4.124 0.076 RESID 32 (Y): C 177.040 177.040 177.111 -0.071 RESID 32 (Y): CA 61.171 61.171 60.760 0.411 RESID 32 (Y): CB 37.840 37.840 38.209 -0.369 RESID 32 (Y): H 7.760 7.760 7.487 0.273 RESID 33 (L): N 120.480 120.480 121.875 -1.395 RESID 33 (L): HA 3.950 3.950 4.236 -0.286 RESID 33 (L): C 178.060 178.060 178.304 -0.244 RESID 33 (L): CA 58.780 58.780 59.069 -0.289 RESID 33 (L): CB 42.140 42.140 42.024 0.116 RESID 33 (L): H 8.170 8.170 7.717 0.453 RESID 34 (R): N 115.900 115.900 116.981 -1.081 RESID 34 (R): HA 3.690 3.690 4.002 -0.312 RESID 34 (R): C 178.210 178.210 178.845 -0.635 RESID 34 (R): CA 60.381 60.381 59.363 1.018 RESID 34 (R): CB 30.330 30.330 29.976 0.354 RESID 34 (R): H 8.260 8.260 7.980 0.280 RESID 35 (K): N 119.800 119.800 120.263 -0.463 RESID 35 (K): HA 3.960 3.960 3.984 -0.024 RESID 35 (K): CA 59.851 59.851 59.507 0.344 RESID 35 (K): CB 32.610 32.610 32.351 0.259 RESID 35 (K): H 7.460 7.460 7.321 0.139 RESID 36 (V): N 119.380 119.380 119.557 -0.177 RESID 36 (V): HA 3.500 3.500 3.674 -0.174 RESID 36 (V): C 178.790 178.790 177.432 1.358 RESID 36 (V): CA 66.191 66.191 64.710 1.481 RESID 36 (V): CB 31.820 31.820 31.297 0.522 RESID 36 (V): H 8.020 8.020 7.532 0.488 RESID 37 (L): N 116.970 116.970 119.344 -2.374 RESID 37 (L): HA 4.060 4.060 4.216 -0.156 RESID 37 (L): C 179.560 179.560 177.707 1.853 RESID 37 (L): CA 57.991 57.991 56.754 1.238 RESID 37 (L): CB 41.010 41.010 41.166 -0.156 RESID 37 (L): H 8.250 8.250 7.826 0.424 RESID 38 (N): N 116.710 116.710 116.371 0.339 RESID 38 (N): HA 4.580 4.580 4.421 0.159 RESID 38 (N): C 177.520 177.520 176.596 0.924 RESID 38 (N): CA 55.950 55.950 55.751 0.199 RESID 38 (N): CB 39.090 39.090 38.686 0.404 RESID 38 (N): H 8.120 8.120 7.490 0.630 RESID 39 (E): N 118.700 118.700 118.457 0.243 RESID 39 (E): HA 4.250 4.250 4.143 0.107 RESID 39 (E): C 177.680 177.680 178.191 -0.511 RESID 39 (E): CA 57.801 57.801 58.317 -0.516 RESID 39 (E): CB 29.570 29.570 29.487 0.083 RESID 39 (E): H 7.800 7.800 7.585 0.215 RESID 40 (L): N 118.760 118.760 118.323 0.437 RESID 40 (L): HA 4.370 4.370 4.503 -0.133 RESID 40 (L): C 177.940 177.940 178.001 -0.061 RESID 40 (L): CA 55.751 55.751 55.875 -0.124 RESID 40 (L): CB 42.130 42.130 42.699 -0.569 RESID 40 (L): H 7.710 7.710 7.774 -0.064 RESID 41 (G): N 106.700 106.700 107.318 -0.618 RESID 41 (G): CA 46.100 46.100 44.913 1.187 RESID 41 (G): H 7.780 7.780 7.668 0.112 RESID 42 (D): N 120.920 120.920 124.154 -3.234 RESID 42 (D): HA 4.560 4.560 4.517 0.043 RESID 42 (D): C 176.280 176.280 178.150 -1.870 RESID 42 (D): CA 54.891 54.891 57.093 -2.202 RESID 42 (D): CB 40.410 40.410 41.350 -0.940 RESID 42 (D): H 8.440 8.440 7.811 0.629 RESID 43 (M): N 118.550 118.550 117.347 1.203 RESID 43 (M): HA 4.380 4.380 4.378 0.002 RESID 43 (M): C 175.810 175.810 175.959 -0.149 RESID 43 (M): CA 56.801 56.801 57.263 -0.462 RESID 43 (M): CB 33.140 33.140 32.404 0.736 RESID 43 (M): H 8.180 8.180 8.173 0.007 RESID 44 (M): N 119.050 119.050 120.970 -1.920 RESID 44 (M): HA 4.870 4.870 4.664 0.206 RESID 44 (M): CA 53.170 53.170 51.135 2.035 RESID 44 (M): CB 33.870 33.870 30.772 3.098 RESID 44 (M): H 7.920 7.920 7.671 0.249 RESID 45 (P): HA 4.530 4.530 4.260 0.270 RESID 45 (P): C 177.450 177.450 177.363 0.087 RESID 45 (P): CA 62.751 62.751 63.369 -0.618 RESID 45 (P): CB 32.340 32.340 32.216 0.124 RESID 46 (A): N 126.480 126.480 127.545 -1.065 RESID 46 (A): HA 4.090 4.090 3.954 0.136 RESID 46 (A): CA 55.531 55.531 55.178 0.353 RESID 46 (A): CB 18.870 18.870 18.814 0.056 RESID 46 (A): H 8.660 8.660 8.618 0.042 RESID 47 (D): N 115.320 115.320 117.695 -2.375 RESID 47 (D): HA 4.400 4.400 4.507 -0.107 RESID 47 (D): C 179.710 179.710 178.477 1.233 RESID 47 (D): CA 56.701 56.701 58.062 -1.361 RESID 47 (D): CB 39.690 39.690 40.478 -0.788 RESID 47 (D): H 8.840 8.840 8.561 0.279 RESID 48 (E): N 120.590 120.590 119.707 0.883 RESID 48 (E): HA 4.270 4.270 4.131 0.139 RESID 48 (E): C 178.700 178.700 179.137 -0.437 RESID 48 (E): CA 58.521 58.521 58.647 -0.126 RESID 48 (E): CB 29.900 29.900 29.671 0.229 RESID 48 (E): H 7.580 7.580 7.609 -0.029 RESID 49 (I): N 119.990 119.990 120.487 -0.497 RESID 49 (I): HA 3.780 3.780 3.966 -0.186 RESID 49 (I): C 177.640 177.640 178.208 -0.568 RESID 49 (I): CA 65.131 65.131 65.436 -0.305 RESID 49 (I): CB 37.700 37.700 38.055 -0.355 RESID 49 (I): H 7.690 7.690 8.166 -0.476 RESID 50 (E): N 117.290 117.290 119.663 -2.373 RESID 50 (E): HA 3.970 3.970 4.067 -0.097 RESID 50 (E): C 179.400 179.400 178.904 0.496 RESID 50 (E): CA 59.181 59.181 59.701 -0.520 RESID 50 (E): CB 28.650 28.650 29.319 -0.669 RESID 50 (E): H 8.040 8.040 8.137 -0.097 RESID 51 (E): N 119.160 119.160 119.222 -0.062 RESID 51 (E): HA 4.220 4.220 4.038 0.182 RESID 51 (E): C 179.810 179.810 178.361 1.449 RESID 51 (E): CA 59.451 59.451 59.159 0.292 RESID 51 (E): CB 29.310 29.310 29.233 0.077 RESID 51 (E): H 7.750 7.750 7.931 -0.181 RESID 52 (M): N 118.780 118.780 115.524 3.256 RESID 52 (M): HA 4.200 4.200 4.765 -0.565 RESID 52 (M): CA 59.191 59.191 56.740 2.451 RESID 52 (M): CB 33.580 33.580 33.163 0.417 RESID 52 (M): H 7.998 7.998 7.414 0.584 RESID 53 (I): N 120.910 120.910 120.928 -0.018 RESID 53 (I): HA 3.530 3.530 2.956 0.574 RESID 53 (I): C 177.086 177.086 177.731 -0.645 RESID 53 (I): CA 66.669 66.669 65.218 1.451 RESID 53 (I): CB 37.680 37.680 37.617 0.063 RESID 53 (I): H 8.420 8.420 8.111 0.309 RESID 54 (Y): N 119.030 119.030 117.582 1.448 RESID 54 (Y): HA 4.300 4.300 4.213 0.087 RESID 54 (Y): C 177.910 177.910 177.991 -0.081 RESID 54 (Y): CA 60.771 60.771 60.141 0.630 RESID 54 (Y): CB 37.550 37.550 37.130 0.420 RESID 54 (Y): H 7.850 7.850 8.500 -0.650 RESID 55 (E): N 115.700 115.700 118.638 -2.938 RESID 55 (E): HA 3.900 3.900 4.195 -0.295 RESID 55 (E): C 178.280 178.280 176.862 1.418 RESID 55 (E): CA 58.391 58.391 57.843 0.548 RESID 55 (E): CB 29.510 29.510 29.524 -0.014 RESID 55 (E): H 7.850 7.850 7.636 0.214 RESID 56 (A): N 119.710 119.710 121.029 -1.319 RESID 56 (A): HA 4.390 4.390 4.143 0.247 RESID 56 (A): C 177.670 177.670 177.728 -0.058 RESID 56 (A): CA 53.170 53.170 53.887 -0.717 RESID 56 (A): CB 19.990 19.990 18.942 1.048 RESID 56 (A): H 8.009 8.009 7.183 0.826 RESID 57 (D): N 117.020 117.020 116.422 0.598 RESID 57 (D): HA 5.340 5.340 4.970 0.370 RESID 57 (D): CA 52.310 52.310 50.630 1.680 RESID 57 (D): CB 40.870 40.870 40.653 0.217 RESID 57 (D): H 8.020 8.020 7.815 0.205 RESID 58 (P): HA 4.310 4.310 4.672 -0.362 RESID 58 (P): C 178.470 178.470 177.997 0.473 RESID 58 (P): CA 65.331 65.331 64.856 0.475 RESID 58 (P): CB 31.630 31.630 32.360 -0.730 RESID 59 (Q): N 115.810 115.810 115.292 0.518 RESID 59 (Q): HA 4.510 4.510 4.364 0.146 RESID 59 (Q): C 176.290 176.290 175.082 1.208 RESID 59 (Q): CA 54.881 54.881 55.255 -0.374 RESID 59 (Q): CB 27.580 27.580 28.541 -0.961 RESID 59 (Q): H 8.750 8.750 8.287 0.463 RESID 60 (N): N 118.250 118.250 116.903 1.347 RESID 60 (N): HA 4.400 4.400 4.611 -0.211 RESID 60 (N): C 175.330 175.330 175.519 -0.189 RESID 60 (N): CA 54.411 54.411 53.363 1.048 RESID 60 (N): CB 36.770 36.770 37.655 -0.885 RESID 60 (N): H 8.350 8.350 7.819 0.531 RESID 61 (S): N 118.650 118.650 114.391 4.259 RESID 61 (S): HA 4.300 4.300 4.348 -0.048 RESID 61 (S): C 176.810 176.810 175.412 1.398 RESID 61 (S): CA 60.881 60.881 59.702 1.179 RESID 61 (S): CB 65.031 65.031 63.474 1.557 RESID 61 (S): H 9.990 9.990 8.419 1.571 RESID 62 (G): N 112.630 112.630 107.764 4.866 RESID 62 (G): C 173.960 173.960 172.958 1.002 RESID 62 (G): CA 45.330 45.330 45.321 0.010 RESID 62 (G): H 10.440 10.440 7.934 2.506 RESID 63 (Y): N 121.250 121.250 118.584 2.666 RESID 63 (Y): HA 5.250 5.250 4.884 0.366 RESID 63 (Y): C 173.900 173.900 174.653 -0.753 RESID 63 (Y): CA 57.271 57.271 56.771 0.500 RESID 63 (Y): CB 42.760 42.760 42.309 0.451 RESID 63 (Y): H 8.180 8.180 7.432 0.748 RESID 64 (V): N 115.490 115.490 120.503 -5.013 RESID 64 (V): HA 4.480 4.480 4.476 0.004 RESID 64 (V): C 174.240 174.240 174.053 0.187 RESID 64 (V): CA 60.181 60.181 60.142 0.039 RESID 64 (V): CB 36.590 36.590 35.765 0.825 RESID 64 (V): H 8.930 8.930 9.095 -0.165 RESID 65 (Q): N 128.370 128.370 128.818 -0.448 RESID 65 (Q): HA 4.430 4.430 4.280 0.150 RESID 65 (Q): C 177.110 177.110 176.635 0.475 RESID 65 (Q): CA 55.171 55.171 55.339 -0.168 RESID 65 (Q): CB 27.790 27.790 27.506 0.284 RESID 65 (Q): H 8.870 8.870 8.687 0.183 RESID 66 (Y): N 124.870 124.870 122.569 2.301 RESID 66 (Y): HA 4.010 4.010 3.869 0.141 RESID 66 (Y): C 176.650 176.650 176.777 -0.127 RESID 66 (Y): CA 60.281 60.281 61.148 -0.867 RESID 66 (Y): CB 37.510 37.510 36.936 0.574 RESID 66 (Y): H 7.490 7.490 7.846 -0.356 RESID 67 (E): N 125.080 125.080 118.656 6.424 RESID 67 (E): HA 3.950 3.950 4.020 -0.070 RESID 67 (E): C 179.630 179.630 178.181 1.449 RESID 67 (E): CA 60.741 60.741 58.850 1.891 RESID 67 (E): CB 28.910 28.910 28.289 0.621 RESID 67 (E): H 9.010 9.010 8.062 0.948 RESID 68 (T): N 114.620 114.620 114.288 0.332 RESID 68 (T): HA 4.000 4.000 4.028 -0.028 RESID 68 (T): C 176.510 176.510 176.620 -0.110 RESID 68 (T): CA 64.921 64.921 65.680 -0.759 RESID 68 (T): CB 68.451 68.451 68.339 0.112 RESID 68 (T): H 7.550 7.550 7.868 -0.318 RESID 69 (F): N 122.710 122.710 123.087 -0.377 RESID 69 (F): HA 4.130 4.130 4.309 -0.179 RESID 69 (F): C 177.160 177.160 176.428 0.732 RESID 69 (F): CA 61.791 61.791 60.761 1.030 RESID 69 (F): CB 40.070 40.070 38.871 1.199 RESID 69 (F): H 7.740 7.740 7.841 -0.101 RESID 70 (V): N 116.340 116.340 118.531 -2.191 RESID 70 (V): HA 3.690 3.690 3.337 0.353 RESID 70 (V): C 178.010 178.010 178.311 -0.301 RESID 70 (V): CA 66.391 66.391 66.706 -0.315 RESID 70 (V): CB 31.620 31.620 30.893 0.727 RESID 70 (V): H 8.600 8.600 8.278 0.322 RESID 71 (G): N 105.990 105.990 107.494 -1.504 RESID 71 (G): C 174.980 174.980 175.342 -0.362 RESID 71 (G): CA 46.750 46.750 47.147 -0.397 RESID 71 (G): H 7.690 7.690 7.680 0.010 RESID 72 (M): N 117.740 117.740 119.618 -1.878 RESID 72 (M): HA 4.260 4.260 4.337 -0.077 RESID 72 (M): C 176.400 176.400 178.158 -1.758 RESID 72 (M): CA 56.611 56.611 56.866 -0.255 RESID 72 (M): CB 33.000 33.000 33.051 -0.051 RESID 72 (M): H 7.450 7.450 7.576 -0.126 RESID 73 (L): N 118.370 118.370 122.763 -4.393 RESID 73 (L): HA 4.020 4.020 3.695 0.325 RESID 73 (L): C 176.700 176.700 177.175 -0.475 RESID 73 (L): CA 55.521 55.521 57.467 -1.946 RESID 73 (L): CB 43.100 43.100 41.659 1.441 RESID 73 (L): H 7.380 7.380 7.725 -0.345 RESID 74 (F): N 117.280 117.280 115.112 2.168 RESID 74 (F): HA 4.490 4.490 3.901 0.589 RESID 74 (F): C 175.380 175.380 175.693 -0.313 RESID 74 (F): CA 57.381 57.381 58.444 -1.063 RESID 74 (F): CB 38.410 38.410 37.913 0.497 RESID 74 (F): H 7.830 7.830 7.617 0.213 RESID 75 (L): N 120.310 120.310 119.303 1.007 RESID 75 (L): HA 4.150 4.150 4.317 -0.167 RESID 75 (L): C 176.640 176.640 177.188 -0.548 RESID 75 (L): CA 55.451 55.451 53.961 1.490 RESID 75 (L): CB 41.790 41.790 41.473 0.317 RESID 75 (L): H 7.270 7.270 6.925 0.345 RESID 76 (W): N 119.350 119.350 122.374 -3.024 RESID 76 (W): HA 4.810 4.810 4.448 0.362 RESID 76 (W): C 175.050 175.050 176.796 -1.746 RESID 76 (W): CA 57.081 57.081 56.097 0.984 RESID 76 (W): CB 29.700 29.700 27.132 2.568 RESID 76 (W): H 7.870 7.870 7.390 0.480 N HA C CA CB H RESID 4 (M): -4.146 -0.193 ----- 0.472 -0.789 -0.078 RESID 5 (N): -6.480 ----- ----- 1.123 1.980 -0.516 RESID 6 (H): ----- 0.050 0.797 0.802 0.722 ----- RESID 7 (I): -5.608 -0.105 1.427 1.538 0.147 0.398 RESID 8 (N): -6.935 -0.013 0.789 0.372 1.568 -0.052 RESID 9 (T): -4.212 -0.195 -0.134 1.353 0.735 0.184 RESID 10 (K): -1.980 -0.481 0.439 2.463 0.129 -0.301 RESID 11 (A): -3.663 0.107 1.088 0.140 -0.333 0.535 RESID 12 (Q): -0.648 0.007 0.396 0.034 1.216 0.086 RESID 13 (V): 2.164 -0.335 -0.785 1.964 0.102 0.384 RESID 14 (I): -1.543 -0.166 0.167 0.126 -0.544 0.874 RESID 15 (E): -0.964 -0.011 -0.548 0.192 0.329 -0.124 RESID 16 (A): -0.919 -0.025 1.039 -0.040 -0.584 0.229 RESID 17 (F): 0.220 0.305 -0.039 -1.581 -0.183 0.335 RESID 18 (K): 0.353 -0.228 0.948 0.558 -0.173 0.454 RESID 19 (V): -2.020 -0.182 0.230 0.889 0.003 -0.382 RESID 20 (F): -2.988 0.129 0.002 -1.498 0.571 -0.166 RESID 21 (D): 1.808 0.421 0.521 -0.259 0.060 -0.184 RESID 22 (R): 1.325 -0.272 1.441 2.064 0.086 0.176 RESID 23 (D): -2.853 0.115 -0.363 -0.133 -0.099 0.833 RESID 24 (G): 1.981 ----- 0.373 1.930 ----- -0.023 RESID 25 (N): -0.893 0.472 0.630 -1.183 0.708 0.648 RESID 26 (G): 4.323 ----- 0.148 0.256 ----- 1.601 RESID 27 (Y): 1.446 0.032 2.627 0.882 0.786 1.051 RESID 28 (V): -7.497 0.313 -0.790 -1.292 -0.026 0.110 RESID 29 (T): -4.555 0.111 0.236 -1.968 0.460 -1.150 RESID 30 (V): -2.628 -0.315 0.531 2.010 -0.415 0.152 RESID 31 (D): -3.274 0.070 1.021 -0.667 -0.004 -0.688 RESID 32 (Y): 1.549 0.076 -0.071 0.411 -0.369 0.273 RESID 33 (L): -1.395 -0.286 -0.244 -0.289 0.116 0.453 RESID 34 (R): -1.081 -0.312 -0.635 1.018 0.354 0.280 RESID 35 (K): -0.463 -0.024 ----- 0.344 0.259 0.139 RESID 36 (V): -0.177 -0.174 1.358 1.481 0.522 0.488 RESID 37 (L): -2.374 -0.156 1.853 1.238 -0.156 0.424 RESID 38 (N): 0.339 0.159 0.924 0.199 0.404 0.630 RESID 39 (E): 0.243 0.107 -0.511 -0.516 0.083 0.215 RESID 40 (L): 0.437 -0.133 -0.061 -0.124 -0.569 -0.064 RESID 41 (G): -0.618 ----- ----- 1.187 ----- 0.112 RESID 42 (D): -3.234 0.043 -1.870 -2.202 -0.940 0.629 RESID 43 (M): 1.203 0.002 -0.149 -0.462 0.736 0.007 RESID 44 (M): -1.920 0.206 ----- 2.035 3.098 0.249 RESID 45 (P): ----- 0.270 0.087 -0.618 0.124 ----- RESID 46 (A): -1.065 0.136 ----- 0.353 0.056 0.042 RESID 47 (D): -2.375 -0.107 1.233 -1.361 -0.788 0.279 RESID 48 (E): 0.883 0.139 -0.437 -0.126 0.229 -0.029 RESID 49 (I): -0.497 -0.186 -0.568 -0.305 -0.355 -0.476 RESID 50 (E): -2.373 -0.097 0.496 -0.520 -0.669 -0.097 RESID 51 (E): -0.062 0.182 1.449 0.292 0.077 -0.181 RESID 52 (M): 3.256 -0.565 ----- 2.451 0.417 0.584 RESID 53 (I): -0.018 0.574 -0.645 1.451 0.063 0.309 RESID 54 (Y): 1.448 0.087 -0.081 0.630 0.420 -0.650 RESID 55 (E): -2.938 -0.295 1.418 0.548 -0.014 0.214 RESID 56 (A): -1.319 0.247 -0.058 -0.717 1.048 0.826 RESID 57 (D): 0.598 0.370 ----- 1.680 0.217 0.205 RESID 58 (P): ----- -0.362 0.473 0.475 -0.730 ----- RESID 59 (Q): 0.518 0.146 1.208 -0.374 -0.961 0.463 RESID 60 (N): 1.347 -0.211 -0.189 1.048 -0.885 0.531 RESID 61 (S): 4.259 -0.048 1.398 1.179 1.557 1.571 RESID 62 (G): 4.866 ----- 1.002 0.010 ----- 2.506 RESID 63 (Y): 2.666 0.366 -0.753 0.500 0.451 0.748 RESID 64 (V): -5.013 0.004 0.187 0.039 0.825 -0.165 RESID 65 (Q): -0.448 0.150 0.475 -0.168 0.284 0.183 RESID 66 (Y): 2.301 0.141 -0.127 -0.867 0.574 -0.356 RESID 67 (E): 6.424 -0.070 1.449 1.891 0.621 0.948 RESID 68 (T): 0.332 -0.028 -0.110 -0.759 0.112 -0.318 RESID 69 (F): -0.377 -0.179 0.732 1.030 1.199 -0.101 RESID 70 (V): -2.191 0.353 -0.301 -0.315 0.727 0.322 RESID 71 (G): -1.504 ----- -0.362 -0.397 ----- 0.010 RESID 72 (M): -1.878 -0.077 -1.758 -0.255 -0.051 -0.126 RESID 73 (L): -4.393 0.325 -0.475 -1.946 1.441 -0.345 RESID 74 (F): 2.168 0.589 -0.313 -1.063 0.497 0.213 RESID 75 (L): 1.007 -0.167 -0.548 1.490 0.317 0.345 RESID 76 (W): -3.024 0.362 -1.746 0.984 2.568 0.480 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 70 Average Difference: 0.787 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 77 Average Difference: -0.036 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 65 Average Difference: -0.245 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 74 Average Difference: -0.279 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 69 Average Difference: -0.302 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 70 Average Difference: -0.231 +/- 0.546 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 55.309 -0.239 RESID 3 (H): CB 31.760 31.760 29.613 2.147 RESID 4 (M): N 120.140 120.140 124.296 -4.156 RESID 4 (M): HA 4.390 4.390 4.452 -0.062 RESID 4 (M): CA 55.160 55.160 54.261 0.899 RESID 4 (M): CB 32.400 32.400 30.778 1.622 RESID 4 (M): H 8.380 8.380 8.643 -0.263 RESID 5 (N): N 119.370 119.370 123.289 -3.919 RESID 5 (N): CA 53.670 53.670 53.107 0.563 RESID 5 (N): CB 38.690 38.690 39.291 -0.601 RESID 5 (N): H 8.360 8.360 8.286 0.074 RESID 6 (H): HA 4.700 4.700 4.533 0.167 RESID 6 (H): C 174.900 174.900 175.153 -0.253 RESID 6 (H): CA 56.100 56.100 56.263 -0.163 RESID 6 (H): CB 29.920 29.920 29.067 0.853 RESID 7 (I): N 121.430 121.430 127.464 -6.034 RESID 7 (I): HA 4.080 4.080 3.891 0.189 RESID 7 (I): C 175.940 175.940 176.513 -0.573 RESID 7 (I): CA 61.711 61.711 62.120 -0.409 RESID 7 (I): CB 38.560 38.560 38.836 -0.276 RESID 7 (I): H 8.090 8.090 8.026 0.064 RESID 8 (N): N 121.280 121.280 116.048 5.232 RESID 8 (N): HA 4.880 4.880 4.294 0.586 RESID 8 (N): C 175.360 175.360 174.030 1.330 RESID 8 (N): CA 53.630 53.630 53.780 -0.150 RESID 8 (N): CB 39.590 39.590 37.510 2.080 RESID 8 (N): H 8.520 8.520 8.063 0.457 RESID 9 (T): N 112.710 112.710 114.765 -2.055 RESID 9 (T): HA 4.370 4.370 4.301 0.069 RESID 9 (T): C 174.690 174.690 175.294 -0.604 RESID 9 (T): CA 62.100 62.100 63.285 -1.185 RESID 9 (T): CB 71.021 71.021 69.509 1.512 RESID 9 (T): H 8.020 8.020 7.505 0.515 RESID 10 (K): N 122.130 122.130 128.364 -6.234 RESID 10 (K): HA 3.260 3.260 3.870 -0.610 RESID 10 (K): C 177.710 177.710 177.881 -0.171 RESID 10 (K): CA 60.200 60.200 58.979 1.221 RESID 10 (K): CB 32.070 32.070 31.725 0.345 RESID 10 (K): H 8.390 8.390 8.793 -0.403 RESID 11 (A): N 118.760 118.760 122.391 -3.631 RESID 11 (A): HA 4.040 4.040 3.959 0.081 RESID 11 (A): C 180.540 180.540 178.890 1.650 RESID 11 (A): CA 54.991 54.991 55.085 -0.094 RESID 11 (A): CB 18.050 18.050 18.318 -0.268 RESID 11 (A): H 8.120 8.120 8.267 -0.147 RESID 12 (Q): N 116.840 116.840 116.787 0.053 RESID 12 (Q): HA 4.040 4.040 3.982 0.058 RESID 12 (Q): C 178.940 178.940 177.884 1.056 RESID 12 (Q): CA 58.561 58.561 58.509 0.052 RESID 12 (Q): CB 29.120 29.120 28.110 1.010 RESID 12 (Q): H 7.700 7.700 7.818 -0.118 RESID 13 (V): N 121.610 121.610 119.550 2.060 RESID 13 (V): HA 3.460 3.460 3.759 -0.299 RESID 13 (V): C 176.920 176.920 177.207 -0.287 RESID 13 (V): CA 66.491 66.491 64.017 2.474 RESID 13 (V): CB 31.310 31.310 31.450 -0.140 RESID 13 (V): H 7.990 7.990 7.384 0.606 RESID 14 (I): N 118.850 118.850 120.720 -1.870 RESID 14 (I): HA 3.800 3.800 3.806 -0.006 RESID 14 (I): C 178.130 178.130 178.300 -0.170 RESID 14 (I): CA 65.410 65.410 65.745 -0.335 RESID 14 (I): CB 37.170 37.170 37.821 -0.651 RESID 14 (I): H 8.220 8.220 7.260 0.960 RESID 15 (E): N 118.090 118.090 118.789 -0.699 RESID 15 (E): HA 3.960 3.960 4.014 -0.054 RESID 15 (E): C 178.310 178.310 178.763 -0.453 RESID 15 (E): CA 59.340 59.340 59.219 0.121 RESID 15 (E): CB 29.260 29.260 29.316 -0.056 RESID 15 (E): H 7.940 7.940 8.473 -0.533 RESID 16 (A): N 120.860 120.860 122.769 -1.909 RESID 16 (A): HA 4.130 4.130 4.123 0.007 RESID 16 (A): C 180.840 180.840 179.731 1.109 RESID 16 (A): CA 54.801 54.801 54.849 -0.048 RESID 16 (A): CB 17.790 17.790 18.126 -0.336 RESID 16 (A): H 7.560 7.560 7.571 -0.011 RESID 17 (F): N 116.830 116.830 116.855 -0.025 RESID 17 (F): HA 4.390 4.390 4.215 0.175 RESID 17 (F): C 177.550 177.550 177.617 -0.067 RESID 17 (F): CA 59.931 59.931 61.719 -1.788 RESID 17 (F): CB 37.890 37.890 37.917 -0.027 RESID 17 (F): H 7.730 7.730 7.804 -0.074 RESID 18 (K): N 119.360 119.360 119.687 -0.327 RESID 18 (K): HA 3.970 3.970 4.157 -0.187 RESID 18 (K): C 178.860 178.860 179.118 -0.258 RESID 18 (K): CA 59.631 59.631 58.285 1.346 RESID 18 (K): CB 32.460 32.460 31.786 0.674 RESID 18 (K): H 8.290 8.290 7.513 0.777 RESID 19 (V): N 116.479 116.479 119.003 -2.524 RESID 19 (V): HA 3.650 3.650 3.677 -0.027 RESID 19 (V): C 177.020 177.020 177.490 -0.470 RESID 19 (V): CA 65.051 65.051 65.431 -0.381 RESID 19 (V): CB 31.990 31.990 31.674 0.316 RESID 19 (V): H 7.400 7.400 7.711 -0.311 RESID 20 (F): N 118.120 118.120 120.486 -2.366 RESID 20 (F): HA 4.330 4.330 4.136 0.194 RESID 20 (F): C 175.750 175.750 176.185 -0.435 RESID 20 (F): CA 58.791 58.791 59.191 -0.400 RESID 20 (F): CB 39.980 39.980 39.374 0.606 RESID 20 (F): H 7.260 7.260 7.475 -0.215 RESID 21 (D): N 120.640 120.640 119.475 1.165 RESID 21 (D): HA 5.130 5.130 4.381 0.749 RESID 21 (D): C 176.520 176.520 176.781 -0.261 RESID 21 (D): CA 52.540 52.540 53.990 -1.450 RESID 21 (D): CB 39.980 39.980 40.427 -0.447 RESID 21 (D): H 7.910 7.910 8.117 -0.207 RESID 22 (R): N 124.740 124.740 124.083 0.657 RESID 22 (R): HA 4.130 4.130 4.327 -0.197 RESID 22 (R): C 177.980 177.980 177.005 0.975 RESID 22 (R): CA 58.431 58.431 56.044 2.387 RESID 22 (R): CB 30.390 30.390 29.983 0.406 RESID 22 (R): H 8.120 8.120 7.795 0.325 RESID 23 (D): N 116.400 116.400 117.867 -1.467 RESID 23 (D): HA 4.750 4.750 4.596 0.154 RESID 23 (D): C 176.750 176.750 176.409 0.341 RESID 23 (D): CA 54.721 54.721 53.400 1.321 RESID 23 (D): CB 41.220 41.220 41.175 0.045 RESID 23 (D): H 8.670 8.670 7.799 0.871 RESID 24 (G): N 110.310 110.310 107.874 2.436 RESID 24 (G): C 175.410 175.410 175.280 0.130 RESID 24 (G): CA 47.064 47.064 45.705 1.359 RESID 24 (G): H 8.000 8.000 7.730 0.270 RESID 25 (N): N 118.870 118.870 117.951 0.919 RESID 25 (N): HA 4.860 4.860 4.354 0.506 RESID 25 (N): C 176.610 176.610 176.100 0.510 RESID 25 (N): CA 53.150 53.150 53.800 -0.650 RESID 25 (N): CB 39.430 39.430 38.436 0.994 RESID 25 (N): H 9.250 9.250 8.880 0.370 RESID 26 (G): N 110.130 110.130 107.115 3.015 RESID 26 (G): C 173.300 173.300 173.024 0.276 RESID 26 (G): CA 45.590 45.590 45.565 0.025 RESID 26 (G): H 10.110 10.110 8.361 1.749 RESID 27 (Y): N 118.030 118.030 113.890 4.140 RESID 27 (Y): HA 5.650 5.650 5.395 0.255 RESID 27 (Y): C 176.130 176.130 173.505 2.625 RESID 27 (Y): CA 57.291 57.291 55.927 1.364 RESID 27 (Y): CB 41.490 41.490 40.276 1.214 RESID 27 (Y): H 8.010 8.010 6.978 1.032 RESID 28 (V): N 111.260 111.260 114.301 -3.041 RESID 28 (V): HA 5.140 5.140 4.992 0.148 RESID 28 (V): C 175.330 175.330 175.345 -0.015 RESID 28 (V): CA 59.091 59.091 59.824 -0.733 RESID 28 (V): CB 36.340 36.340 35.602 0.738 RESID 28 (V): H 8.810 8.810 8.588 0.222 RESID 29 (T): N 111.560 111.560 110.535 1.025 RESID 29 (T): HA 4.680 4.680 4.963 -0.283 RESID 29 (T): C 176.260 176.260 175.816 0.444 RESID 29 (T): CA 60.761 60.761 60.974 -0.212 RESID 29 (T): CB 69.981 69.981 70.478 -0.497 RESID 29 (T): H 7.450 7.450 8.525 -1.075 RESID 30 (V): N 119.990 119.990 121.204 -1.214 RESID 30 (V): HA 3.560 3.560 3.695 -0.135 RESID 30 (V): C 177.080 177.080 176.429 0.651 RESID 30 (V): CA 65.941 65.941 65.844 0.097 RESID 30 (V): CB 31.400 31.400 32.040 -0.640 RESID 30 (V): H 7.990 7.990 8.196 -0.206 RESID 31 (D): N 117.730 117.730 119.718 -1.988 RESID 31 (D): HA 4.320 4.320 4.283 0.037 RESID 31 (D): C 178.650 178.650 177.746 0.904 RESID 31 (D): CA 57.411 57.411 57.566 -0.155 RESID 31 (D): CB 40.710 40.710 40.802 -0.092 RESID 31 (D): H 8.060 8.060 8.354 -0.294 RESID 32 (Y): N 121.060 121.060 120.312 0.748 RESID 32 (Y): HA 4.200 4.200 3.969 0.231 RESID 32 (Y): C 177.040 177.040 177.131 -0.091 RESID 32 (Y): CA 61.171 61.171 60.740 0.430 RESID 32 (Y): CB 37.840 37.840 37.827 0.013 RESID 32 (Y): H 7.760 7.760 7.341 0.419 RESID 33 (L): N 120.480 120.480 120.483 -0.003 RESID 33 (L): HA 3.950 3.950 4.108 -0.158 RESID 33 (L): C 178.060 178.060 178.734 -0.674 RESID 33 (L): CA 58.780 58.780 58.764 0.016 RESID 33 (L): CB 42.140 42.140 42.024 0.116 RESID 33 (L): H 8.170 8.170 7.714 0.456 RESID 34 (R): N 115.900 115.900 117.637 -1.737 RESID 34 (R): HA 3.690 3.690 3.993 -0.303 RESID 34 (R): C 178.210 178.210 178.666 -0.456 RESID 34 (R): CA 60.381 60.381 59.464 0.917 RESID 34 (R): CB 30.330 30.330 29.910 0.420 RESID 34 (R): H 8.260 8.260 7.834 0.426 RESID 35 (K): N 119.800 119.800 119.817 -0.017 RESID 35 (K): HA 3.960 3.960 3.990 -0.030 RESID 35 (K): CA 59.851 59.851 59.093 0.758 RESID 35 (K): CB 32.610 32.610 32.155 0.455 RESID 35 (K): H 7.460 7.460 7.351 0.109 RESID 36 (V): N 119.380 119.380 119.165 0.215 RESID 36 (V): HA 3.500 3.500 3.876 -0.376 RESID 36 (V): C 178.790 178.790 177.496 1.294 RESID 36 (V): CA 66.191 66.191 64.157 2.034 RESID 36 (V): CB 31.820 31.820 31.578 0.242 RESID 36 (V): H 8.020 8.020 7.426 0.594 RESID 37 (L): N 116.970 116.970 119.098 -2.128 RESID 37 (L): HA 4.060 4.060 4.091 -0.031 RESID 37 (L): C 179.560 179.560 177.815 1.745 RESID 37 (L): CA 57.991 57.991 56.796 1.195 RESID 37 (L): CB 41.010 41.010 40.887 0.123 RESID 37 (L): H 8.250 8.250 7.626 0.624 RESID 38 (N): N 116.710 116.710 118.479 -1.769 RESID 38 (N): HA 4.580 4.580 4.411 0.169 RESID 38 (N): C 177.520 177.520 176.569 0.951 RESID 38 (N): CA 55.950 55.950 56.383 -0.433 RESID 38 (N): CB 39.090 39.090 39.030 0.060 RESID 38 (N): H 8.120 8.120 7.765 0.355 RESID 39 (E): N 118.700 118.700 119.265 -0.565 RESID 39 (E): HA 4.250 4.250 4.175 0.075 RESID 39 (E): C 177.680 177.680 178.963 -1.283 RESID 39 (E): CA 57.801 57.801 58.383 -0.582 RESID 39 (E): CB 29.570 29.570 29.389 0.181 RESID 39 (E): H 7.800 7.800 7.541 0.259 RESID 40 (L): N 118.760 118.760 119.522 -0.762 RESID 40 (L): HA 4.370 4.370 4.364 0.006 RESID 40 (L): C 177.940 177.940 178.509 -0.569 RESID 40 (L): CA 55.751 55.751 56.064 -0.313 RESID 40 (L): CB 42.130 42.130 41.917 0.213 RESID 40 (L): H 7.710 7.710 7.818 -0.108 RESID 41 (G): N 106.700 106.700 106.828 -0.128 RESID 41 (G): CA 46.100 46.100 44.453 1.647 RESID 41 (G): H 7.780 7.780 7.536 0.244 RESID 42 (D): N 120.920 120.920 120.271 0.649 RESID 42 (D): HA 4.560 4.560 4.468 0.092 RESID 42 (D): C 176.280 176.280 176.879 -0.599 RESID 42 (D): CA 54.891 54.891 56.069 -1.178 RESID 42 (D): CB 40.410 40.410 41.037 -0.627 RESID 42 (D): H 8.440 8.440 7.924 0.516 RESID 43 (M): N 118.550 118.550 117.678 0.872 RESID 43 (M): HA 4.380 4.380 4.525 -0.145 RESID 43 (M): C 175.810 175.810 175.031 0.779 RESID 43 (M): CA 56.801 56.801 55.009 1.792 RESID 43 (M): CB 33.140 33.140 33.882 -0.742 RESID 43 (M): H 8.180 8.180 8.177 0.003 RESID 44 (M): N 119.050 119.050 120.457 -1.407 RESID 44 (M): HA 4.870 4.870 4.906 -0.036 RESID 44 (M): CA 53.170 53.170 51.385 1.785 RESID 44 (M): CB 33.870 33.870 33.428 0.442 RESID 44 (M): H 7.920 7.920 7.444 0.476 RESID 45 (P): HA 4.530 4.530 4.530 -0.000 RESID 45 (P): C 177.450 177.450 176.682 0.768 RESID 45 (P): CA 62.751 62.751 62.794 -0.043 RESID 45 (P): CB 32.340 32.340 32.179 0.161 RESID 46 (A): N 126.480 126.480 129.766 -3.286 RESID 46 (A): HA 4.090 4.090 4.013 0.077 RESID 46 (A): CA 55.531 55.531 54.860 0.671 RESID 46 (A): CB 18.870 18.870 18.354 0.516 RESID 46 (A): H 8.660 8.660 8.780 -0.120 RESID 47 (D): N 115.320 115.320 117.928 -2.608 RESID 47 (D): HA 4.400 4.400 4.463 -0.063 RESID 47 (D): C 179.710 179.710 178.549 1.161 RESID 47 (D): CA 56.701 56.701 58.213 -1.512 RESID 47 (D): CB 39.690 39.690 40.230 -0.540 RESID 47 (D): H 8.840 8.840 8.825 0.015 RESID 48 (E): N 120.590 120.590 119.833 0.757 RESID 48 (E): HA 4.270 4.270 4.186 0.084 RESID 48 (E): C 178.700 178.700 178.781 -0.081 RESID 48 (E): CA 58.521 58.521 58.924 -0.403 RESID 48 (E): CB 29.900 29.900 29.407 0.493 RESID 48 (E): H 7.580 7.580 7.550 0.030 RESID 49 (I): N 119.990 119.990 119.411 0.579 RESID 49 (I): HA 3.780 3.780 3.933 -0.153 RESID 49 (I): C 177.640 177.640 178.322 -0.682 RESID 49 (I): CA 65.131 65.131 65.201 -0.071 RESID 49 (I): CB 37.700 37.700 38.177 -0.477 RESID 49 (I): H 7.690 7.690 7.628 0.062 RESID 50 (E): N 117.290 117.290 118.810 -1.520 RESID 50 (E): HA 3.970 3.970 4.057 -0.087 RESID 50 (E): C 179.400 179.400 178.895 0.505 RESID 50 (E): CA 59.181 59.181 59.319 -0.138 RESID 50 (E): CB 28.650 28.650 29.217 -0.567 RESID 50 (E): H 8.040 8.040 8.240 -0.200 RESID 51 (E): N 119.160 119.160 119.680 -0.520 RESID 51 (E): HA 4.220 4.220 4.284 -0.064 RESID 51 (E): C 179.810 179.810 179.262 0.548 RESID 51 (E): CA 59.451 59.451 58.324 1.127 RESID 51 (E): CB 29.310 29.310 29.218 0.092 RESID 51 (E): H 7.750 7.750 7.784 -0.034 RESID 52 (M): N 118.780 118.780 118.317 0.463 RESID 52 (M): HA 4.200 4.200 4.710 -0.510 RESID 52 (M): CA 59.191 59.191 57.358 1.833 RESID 52 (M): CB 33.580 33.580 32.715 0.865 RESID 52 (M): H 7.998 7.998 7.861 0.137 RESID 53 (I): N 120.910 120.910 118.528 2.382 RESID 53 (I): HA 3.530 3.530 3.059 0.471 RESID 53 (I): C 177.086 177.086 177.507 -0.421 RESID 53 (I): CA 66.669 66.669 64.140 2.529 RESID 53 (I): CB 37.680 37.680 37.073 0.607 RESID 53 (I): H 8.420 8.420 7.270 1.150 RESID 54 (Y): N 119.030 119.030 117.980 1.050 RESID 54 (Y): HA 4.300 4.300 4.131 0.169 RESID 54 (Y): C 177.910 177.910 177.487 0.423 RESID 54 (Y): CA 60.771 60.771 61.215 -0.445 RESID 54 (Y): CB 37.550 37.550 37.452 0.098 RESID 54 (Y): H 7.850 7.850 7.707 0.143 RESID 55 (E): N 115.700 115.700 117.713 -2.013 RESID 55 (E): HA 3.900 3.900 4.154 -0.254 RESID 55 (E): C 178.280 178.280 177.591 0.689 RESID 55 (E): CA 58.391 58.391 57.649 0.742 RESID 55 (E): CB 29.510 29.510 29.549 -0.039 RESID 55 (E): H 7.850 7.850 7.586 0.264 RESID 56 (A): N 119.710 119.710 121.442 -1.732 RESID 56 (A): HA 4.390 4.390 4.056 0.334 RESID 56 (A): C 177.670 177.670 176.491 1.179 RESID 56 (A): CA 53.170 53.170 53.685 -0.516 RESID 56 (A): CB 19.990 19.990 19.008 0.982 RESID 56 (A): H 8.009 8.009 7.372 0.637 RESID 57 (D): N 117.020 117.020 117.320 -0.300 RESID 57 (D): HA 5.340 5.340 5.144 0.196 RESID 57 (D): CA 52.310 52.310 50.402 1.908 RESID 57 (D): CB 40.870 40.870 41.446 -0.576 RESID 57 (D): H 8.020 8.020 7.734 0.286 RESID 58 (P): HA 4.310 4.310 4.409 -0.099 RESID 58 (P): C 178.470 178.470 177.814 0.656 RESID 58 (P): CA 65.331 65.331 64.594 0.737 RESID 58 (P): CB 31.630 31.630 32.349 -0.719 RESID 59 (Q): N 115.810 115.810 114.700 1.110 RESID 59 (Q): HA 4.510 4.510 4.234 0.276 RESID 59 (Q): C 176.290 176.290 174.917 1.373 RESID 59 (Q): CA 54.881 54.881 55.739 -0.858 RESID 59 (Q): CB 27.580 27.580 27.970 -0.390 RESID 59 (Q): H 8.750 8.750 8.336 0.414 RESID 60 (N): N 118.250 118.250 113.610 4.640 RESID 60 (N): HA 4.400 4.400 4.441 -0.041 RESID 60 (N): C 175.330 175.330 175.847 -0.517 RESID 60 (N): CA 54.411 54.411 54.188 0.223 RESID 60 (N): CB 36.770 36.770 36.919 -0.149 RESID 60 (N): H 8.350 8.350 7.780 0.570 RESID 61 (S): N 118.650 118.650 115.138 3.512 RESID 61 (S): HA 4.300 4.300 4.422 -0.122 RESID 61 (S): C 176.810 176.810 175.766 1.044 RESID 61 (S): CA 60.881 60.881 58.945 1.936 RESID 61 (S): CB 65.031 65.031 64.505 0.526 RESID 61 (S): H 9.990 9.990 8.062 1.928 RESID 62 (G): N 112.630 112.630 110.638 1.992 RESID 62 (G): C 173.960 173.960 172.782 1.178 RESID 62 (G): CA 45.330 45.330 45.339 -0.009 RESID 62 (G): H 10.440 10.440 8.369 2.071 RESID 63 (Y): N 121.250 121.250 119.229 2.021 RESID 63 (Y): HA 5.250 5.250 5.020 0.230 RESID 63 (Y): C 173.900 173.900 174.316 -0.416 RESID 63 (Y): CA 57.271 57.271 58.119 -0.848 RESID 63 (Y): CB 42.760 42.760 40.103 2.657 RESID 63 (Y): H 8.180 8.180 7.460 0.720 RESID 64 (V): N 115.490 115.490 120.807 -5.317 RESID 64 (V): HA 4.480 4.480 4.435 0.045 RESID 64 (V): C 174.240 174.240 174.842 -0.602 RESID 64 (V): CA 60.181 60.181 59.601 0.580 RESID 64 (V): CB 36.590 36.590 35.713 0.877 RESID 64 (V): H 8.930 8.930 8.823 0.107 RESID 65 (Q): N 128.370 128.370 130.062 -1.692 RESID 65 (Q): HA 4.430 4.430 4.329 0.101 RESID 65 (Q): C 177.110 177.110 176.397 0.713 RESID 65 (Q): CA 55.171 55.171 55.287 -0.116 RESID 65 (Q): CB 27.790 27.790 27.283 0.507 RESID 65 (Q): H 8.870 8.870 8.945 -0.075 RESID 66 (Y): N 124.870 124.870 122.823 2.047 RESID 66 (Y): HA 4.010 4.010 4.001 0.009 RESID 66 (Y): C 176.650 176.650 177.019 -0.369 RESID 66 (Y): CA 60.281 60.281 60.883 -0.602 RESID 66 (Y): CB 37.510 37.510 37.064 0.446 RESID 66 (Y): H 7.490 7.490 7.991 -0.501 RESID 67 (E): N 125.080 125.080 118.794 6.286 RESID 67 (E): HA 3.950 3.950 3.849 0.101 RESID 67 (E): C 179.630 179.630 177.734 1.896 RESID 67 (E): CA 60.741 60.741 59.251 1.490 RESID 67 (E): CB 28.910 28.910 28.644 0.266 RESID 67 (E): H 9.010 9.010 8.108 0.902 RESID 68 (T): N 114.620 114.620 112.141 2.479 RESID 68 (T): HA 4.000 4.000 4.143 -0.143 RESID 68 (T): C 176.510 176.510 176.420 0.090 RESID 68 (T): CA 64.921 64.921 64.775 0.146 RESID 68 (T): CB 68.451 68.451 68.841 -0.390 RESID 68 (T): H 7.550 7.550 7.297 0.253 RESID 69 (F): N 122.710 122.710 123.236 -0.526 RESID 69 (F): HA 4.130 4.130 4.336 -0.206 RESID 69 (F): C 177.160 177.160 176.601 0.559 RESID 69 (F): CA 61.791 61.791 60.087 1.704 RESID 69 (F): CB 40.070 40.070 39.300 0.770 RESID 69 (F): H 7.740 7.740 7.740 0.000 RESID 70 (V): N 116.340 116.340 117.603 -1.263 RESID 70 (V): HA 3.690 3.690 3.301 0.389 RESID 70 (V): C 178.010 178.010 178.102 -0.092 RESID 70 (V): CA 66.391 66.391 65.612 0.779 RESID 70 (V): CB 31.620 31.620 31.092 0.528 RESID 70 (V): H 8.600 8.600 8.114 0.486 RESID 71 (G): N 105.990 105.990 108.056 -2.066 RESID 71 (G): C 174.980 174.980 175.463 -0.483 RESID 71 (G): CA 46.750 46.750 47.200 -0.450 RESID 71 (G): H 7.690 7.690 7.774 -0.084 RESID 72 (M): N 117.740 117.740 120.152 -2.412 RESID 72 (M): HA 4.260 4.260 4.094 0.166 RESID 72 (M): C 176.400 176.400 178.178 -1.778 RESID 72 (M): CA 56.611 56.611 58.114 -1.503 RESID 72 (M): CB 33.000 33.000 32.393 0.607 RESID 72 (M): H 7.450 7.450 7.340 0.110 RESID 73 (L): N 118.370 118.370 118.413 -0.043 RESID 73 (L): HA 4.020 4.020 2.584 1.436 RESID 73 (L): C 176.700 176.700 177.890 -1.190 RESID 73 (L): CA 55.521 55.521 56.493 -0.972 RESID 73 (L): CB 43.100 43.100 41.305 1.795 RESID 73 (L): H 7.380 7.380 7.395 -0.015 RESID 74 (F): N 117.280 117.280 114.663 2.617 RESID 74 (F): HA 4.490 4.490 4.466 0.024 RESID 74 (F): C 175.380 175.380 176.582 -1.202 RESID 74 (F): CA 57.381 57.381 58.636 -1.255 RESID 74 (F): CB 38.410 38.410 39.200 -0.790 RESID 74 (F): H 7.830 7.830 7.432 0.398 RESID 75 (L): N 120.310 120.310 119.841 0.469 RESID 75 (L): HA 4.150 4.150 4.261 -0.111 RESID 75 (L): C 176.640 176.640 177.845 -1.205 RESID 75 (L): CA 55.451 55.451 55.948 -0.497 RESID 75 (L): CB 41.790 41.790 41.363 0.427 RESID 75 (L): H 7.270 7.270 7.158 0.112 RESID 76 (W): N 119.350 119.350 120.609 -1.259 RESID 76 (W): HA 4.810 4.810 4.367 0.443 RESID 76 (W): C 175.050 175.050 177.388 -2.338 RESID 76 (W): CA 57.081 57.081 58.248 -1.167 RESID 76 (W): CB 29.700 29.700 28.505 1.195 RESID 76 (W): H 7.870 7.870 7.445 0.425 N HA C CA CB H RESID 4 (M): -4.156 -0.062 ----- 0.899 1.622 -0.263 RESID 5 (N): -3.919 ----- ----- 0.563 -0.601 0.074 RESID 6 (H): ----- 0.167 -0.253 -0.163 0.853 ----- RESID 7 (I): -6.034 0.189 -0.573 -0.409 -0.276 0.064 RESID 8 (N): 5.232 0.586 1.330 -0.150 2.080 0.457 RESID 9 (T): -2.055 0.069 -0.604 -1.185 1.512 0.515 RESID 10 (K): -6.234 -0.610 -0.171 1.221 0.345 -0.403 RESID 11 (A): -3.631 0.081 1.650 -0.094 -0.268 -0.147 RESID 12 (Q): 0.053 0.058 1.056 0.052 1.010 -0.118 RESID 13 (V): 2.060 -0.299 -0.287 2.474 -0.140 0.606 RESID 14 (I): -1.870 -0.006 -0.170 -0.335 -0.651 0.960 RESID 15 (E): -0.699 -0.054 -0.453 0.121 -0.056 -0.533 RESID 16 (A): -1.909 0.007 1.109 -0.048 -0.336 -0.011 RESID 17 (F): -0.025 0.175 -0.067 -1.788 -0.027 -0.074 RESID 18 (K): -0.327 -0.187 -0.258 1.346 0.674 0.777 RESID 19 (V): -2.524 -0.027 -0.470 -0.381 0.316 -0.311 RESID 20 (F): -2.366 0.194 -0.435 -0.400 0.606 -0.215 RESID 21 (D): 1.165 0.749 -0.261 -1.450 -0.447 -0.207 RESID 22 (R): 0.657 -0.197 0.975 2.387 0.406 0.325 RESID 23 (D): -1.467 0.154 0.341 1.321 0.045 0.871 RESID 24 (G): 2.436 ----- 0.130 1.359 ----- 0.270 RESID 25 (N): 0.919 0.506 0.510 -0.650 0.994 0.370 RESID 26 (G): 3.015 ----- 0.276 0.025 ----- 1.749 RESID 27 (Y): 4.140 0.255 2.625 1.364 1.214 1.032 RESID 28 (V): -3.041 0.148 -0.015 -0.733 0.738 0.222 RESID 29 (T): 1.025 -0.283 0.444 -0.212 -0.497 -1.075 RESID 30 (V): -1.214 -0.135 0.651 0.097 -0.640 -0.206 RESID 31 (D): -1.988 0.037 0.904 -0.155 -0.092 -0.294 RESID 32 (Y): 0.748 0.231 -0.091 0.430 0.013 0.419 RESID 33 (L): -0.003 -0.158 -0.674 0.016 0.116 0.456 RESID 34 (R): -1.737 -0.303 -0.456 0.917 0.420 0.426 RESID 35 (K): -0.017 -0.030 ----- 0.758 0.455 0.109 RESID 36 (V): 0.215 -0.376 1.294 2.034 0.242 0.594 RESID 37 (L): -2.128 -0.031 1.745 1.195 0.123 0.624 RESID 38 (N): -1.769 0.169 0.951 -0.433 0.060 0.355 RESID 39 (E): -0.565 0.075 -1.283 -0.582 0.181 0.259 RESID 40 (L): -0.762 0.006 -0.569 -0.313 0.213 -0.108 RESID 41 (G): -0.128 ----- ----- 1.647 ----- 0.244 RESID 42 (D): 0.649 0.092 -0.599 -1.178 -0.627 0.516 RESID 43 (M): 0.872 -0.145 0.779 1.792 -0.742 0.003 RESID 44 (M): -1.407 -0.036 ----- 1.785 0.442 0.476 RESID 45 (P): ----- -0.000 0.768 -0.043 0.161 ----- RESID 46 (A): -3.286 0.077 ----- 0.671 0.516 -0.120 RESID 47 (D): -2.608 -0.063 1.161 -1.512 -0.540 0.015 RESID 48 (E): 0.757 0.084 -0.081 -0.403 0.493 0.030 RESID 49 (I): 0.579 -0.153 -0.682 -0.071 -0.477 0.062 RESID 50 (E): -1.520 -0.087 0.505 -0.138 -0.567 -0.200 RESID 51 (E): -0.520 -0.064 0.548 1.127 0.092 -0.034 RESID 52 (M): 0.463 -0.510 ----- 1.833 0.865 0.137 RESID 53 (I): 2.382 0.471 -0.421 2.529 0.607 1.150 RESID 54 (Y): 1.050 0.169 0.423 -0.445 0.098 0.143 RESID 55 (E): -2.013 -0.254 0.689 0.742 -0.039 0.264 RESID 56 (A): -1.732 0.334 1.179 -0.516 0.982 0.637 RESID 57 (D): -0.300 0.196 ----- 1.908 -0.576 0.286 RESID 58 (P): ----- -0.099 0.656 0.737 -0.719 ----- RESID 59 (Q): 1.110 0.276 1.373 -0.858 -0.390 0.414 RESID 60 (N): 4.640 -0.041 -0.517 0.223 -0.149 0.570 RESID 61 (S): 3.512 -0.122 1.044 1.936 0.526 1.928 RESID 62 (G): 1.992 ----- 1.178 -0.009 ----- 2.071 RESID 63 (Y): 2.021 0.230 -0.416 -0.848 2.657 0.720 RESID 64 (V): -5.317 0.045 -0.602 0.580 0.877 0.107 RESID 65 (Q): -1.692 0.101 0.713 -0.116 0.507 -0.075 RESID 66 (Y): 2.047 0.009 -0.369 -0.602 0.446 -0.501 RESID 67 (E): 6.286 0.101 1.896 1.490 0.266 0.902 RESID 68 (T): 2.479 -0.143 0.090 0.146 -0.390 0.253 RESID 69 (F): -0.526 -0.206 0.559 1.704 0.770 0.000 RESID 70 (V): -1.263 0.389 -0.092 0.779 0.528 0.486 RESID 71 (G): -2.066 ----- -0.483 -0.450 ----- -0.084 RESID 72 (M): -2.412 0.166 -1.778 -1.503 0.607 0.110 RESID 73 (L): -0.043 1.436 -1.190 -0.972 1.795 -0.015 RESID 74 (F): 2.617 0.024 -1.202 -1.255 -0.790 0.398 RESID 75 (L): 0.469 -0.111 -1.205 -0.497 0.427 0.112 RESID 76 (W): -1.259 0.443 -2.338 -1.167 1.195 0.425 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 70 Average Difference: 0.328 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 77 Average Difference: -0.070 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 65 Average Difference: -0.161 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 74 Average Difference: -0.242 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 0.793 ppm Count: 69 Average Difference: -0.307 +/- 0.737 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 70 Average Difference: -0.271 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (H): CA 55.070 55.070 56.404 -1.334 RESID 3 (H): CB 31.760 31.760 31.096 0.664 RESID 4 (M): N 120.140 120.140 125.950 -5.810 RESID 4 (M): HA 4.390 4.390 4.552 -0.162 RESID 4 (M): CA 55.160 55.160 55.998 -0.838 RESID 4 (M): CB 32.400 32.400 32.843 -0.443 RESID 4 (M): H 8.380 8.380 8.379 0.001 RESID 5 (N): N 119.370 119.370 119.889 -0.519 RESID 5 (N): CA 53.670 53.670 52.598 1.072 RESID 5 (N): CB 38.690 38.690 39.993 -1.303 RESID 5 (N): H 8.360 8.360 8.220 0.140 RESID 6 (H): HA 4.700 4.700 4.673 0.027 RESID 6 (H): C 174.900 174.900 174.968 -0.068 RESID 6 (H): CA 56.100 56.100 56.858 -0.758 RESID 6 (H): CB 29.920 29.920 30.678 -0.758 RESID 7 (I): N 121.430 121.430 121.232 0.198 RESID 7 (I): HA 4.080 4.080 4.300 -0.220 RESID 7 (I): C 175.940 175.940 175.348 0.592 RESID 7 (I): CA 61.711 61.711 60.623 1.088 RESID 7 (I): CB 38.560 38.560 37.611 0.949 RESID 7 (I): H 8.090 8.090 8.044 0.046 RESID 8 (N): N 121.280 121.280 125.362 -4.082 RESID 8 (N): HA 4.880 4.880 4.740 0.140 RESID 8 (N): C 175.360 175.360 175.200 0.160 RESID 8 (N): CA 53.630 53.630 53.693 -0.063 RESID 8 (N): CB 39.590 39.590 39.247 0.343 RESID 8 (N): H 8.520 8.520 8.898 -0.378 RESID 9 (T): N 112.710 112.710 112.169 0.541 RESID 9 (T): HA 4.370 4.370 4.483 -0.113 RESID 9 (T): C 174.690 174.690 174.074 0.616 RESID 9 (T): CA 62.100 62.100 60.800 1.300 RESID 9 (T): CB 71.021 71.021 69.799 1.222 RESID 9 (T): H 8.020 8.020 7.306 0.714 RESID 10 (K): N 122.130 122.130 120.642 1.488 RESID 10 (K): HA 3.260 3.260 4.066 -0.806 RESID 10 (K): C 177.710 177.710 177.171 0.539 RESID 10 (K): CA 60.200 60.200 57.531 2.669 RESID 10 (K): CB 32.070 32.070 31.652 0.417 RESID 10 (K): H 8.390 8.390 8.623 -0.233 RESID 11 (A): N 118.760 118.760 123.062 -4.302 RESID 11 (A): HA 4.040 4.040 3.945 0.095 RESID 11 (A): C 180.540 180.540 178.952 1.588 RESID 11 (A): CA 54.991 54.991 54.582 0.409 RESID 11 (A): CB 18.050 18.050 18.426 -0.376 RESID 11 (A): H 8.120 8.120 7.492 0.628 RESID 12 (Q): N 116.840 116.840 117.173 -0.333 RESID 12 (Q): HA 4.040 4.040 3.915 0.125 RESID 12 (Q): C 178.940 178.940 177.925 1.015 RESID 12 (Q): CA 58.561 58.561 58.489 0.072 RESID 12 (Q): CB 29.120 29.120 27.945 1.175 RESID 12 (Q): H 7.700 7.700 7.510 0.190 RESID 13 (V): N 121.610 121.610 119.703 1.907 RESID 13 (V): HA 3.460 3.460 3.869 -0.409 RESID 13 (V): C 176.920 176.920 177.285 -0.365 RESID 13 (V): CA 66.491 66.491 63.693 2.798 RESID 13 (V): CB 31.310 31.310 31.942 -0.632 RESID 13 (V): H 7.990 7.990 7.273 0.717 RESID 14 (I): N 118.850 118.850 120.775 -1.925 RESID 14 (I): HA 3.800 3.800 3.878 -0.078 RESID 14 (I): C 178.130 178.130 178.301 -0.171 RESID 14 (I): CA 65.410 65.410 65.503 -0.093 RESID 14 (I): CB 37.170 37.170 37.735 -0.565 RESID 14 (I): H 8.220 8.220 7.269 0.951 RESID 15 (E): N 118.090 118.090 118.597 -0.507 RESID 15 (E): HA 3.960 3.960 4.079 -0.119 RESID 15 (E): C 178.310 178.310 178.767 -0.457 RESID 15 (E): CA 59.340 59.340 58.351 0.989 RESID 15 (E): CB 29.260 29.260 28.795 0.465 RESID 15 (E): H 7.940 7.940 8.483 -0.543 RESID 16 (A): N 120.860 120.860 122.316 -1.456 RESID 16 (A): HA 4.130 4.130 4.098 0.032 RESID 16 (A): C 180.840 180.840 179.937 0.903 RESID 16 (A): CA 54.801 54.801 54.853 -0.053 RESID 16 (A): CB 17.790 17.790 18.029 -0.239 RESID 16 (A): H 7.560 7.560 7.515 0.045 RESID 17 (F): N 116.830 116.830 116.787 0.043 RESID 17 (F): HA 4.390 4.390 4.158 0.232 RESID 17 (F): C 177.550 177.550 177.426 0.124 RESID 17 (F): CA 59.931 59.931 61.996 -2.065 RESID 17 (F): CB 37.890 37.890 38.174 -0.284 RESID 17 (F): H 7.730 7.730 7.641 0.089 RESID 18 (K): N 119.360 119.360 118.734 0.626 RESID 18 (K): HA 3.970 3.970 4.163 -0.193 RESID 18 (K): C 178.860 178.860 178.085 0.775 RESID 18 (K): CA 59.631 59.631 58.775 0.856 RESID 18 (K): CB 32.460 32.460 32.244 0.216 RESID 18 (K): H 8.290 8.290 7.391 0.899 RESID 19 (V): N 116.479 116.479 118.789 -2.310 RESID 19 (V): HA 3.650 3.650 3.772 -0.122 RESID 19 (V): C 177.020 177.020 176.751 0.269 RESID 19 (V): CA 65.051 65.051 65.408 -0.357 RESID 19 (V): CB 31.990 31.990 31.676 0.314 RESID 19 (V): H 7.400 7.400 7.725 -0.325 RESID 20 (F): N 118.120 118.120 118.653 -0.533 RESID 20 (F): HA 4.330 4.330 4.133 0.197 RESID 20 (F): C 175.750 175.750 176.216 -0.466 RESID 20 (F): CA 58.791 58.791 59.257 -0.466 RESID 20 (F): CB 39.980 39.980 39.446 0.534 RESID 20 (F): H 7.260 7.260 7.042 0.218 RESID 21 (D): N 120.640 120.640 119.153 1.487 RESID 21 (D): HA 5.130 5.130 4.523 0.607 RESID 21 (D): C 176.520 176.520 176.305 0.215 RESID 21 (D): CA 52.540 52.540 53.500 -0.960 RESID 21 (D): CB 39.980 39.980 39.620 0.360 RESID 21 (D): H 7.910 7.910 8.320 -0.410 RESID 22 (R): N 124.740 124.740 123.116 1.624 RESID 22 (R): HA 4.130 4.130 4.318 -0.188 RESID 22 (R): C 177.980 177.980 177.273 0.707 RESID 22 (R): CA 58.431 58.431 56.705 1.726 RESID 22 (R): CB 30.390 30.390 30.498 -0.108 RESID 22 (R): H 8.120 8.120 7.610 0.510 RESID 23 (D): N 116.400 116.400 118.873 -2.473 RESID 23 (D): HA 4.750 4.750 4.429 0.321 RESID 23 (D): C 176.750 176.750 176.953 -0.203 RESID 23 (D): CA 54.721 54.721 54.468 0.253 RESID 23 (D): CB 41.220 41.220 41.254 -0.034 RESID 23 (D): H 8.670 8.670 7.955 0.715 RESID 24 (G): N 110.310 110.310 107.268 3.042 RESID 24 (G): C 175.410 175.410 175.227 0.183 RESID 24 (G): CA 47.064 47.064 45.106 1.958 RESID 24 (G): H 8.000 8.000 7.968 0.032 RESID 25 (N): N 118.870 118.870 118.678 0.192 RESID 25 (N): HA 4.860 4.860 4.470 0.390 RESID 25 (N): C 176.610 176.610 175.999 0.611 RESID 25 (N): CA 53.150 53.150 54.482 -1.332 RESID 25 (N): CB 39.430 39.430 38.855 0.575 RESID 25 (N): H 9.250 9.250 8.614 0.636 RESID 26 (G): N 110.130 110.130 106.331 3.799 RESID 26 (G): C 173.300 173.300 172.847 0.453 RESID 26 (G): CA 45.590 45.590 45.730 -0.140 RESID 26 (G): H 10.110 10.110 8.406 1.704 RESID 27 (Y): N 118.030 118.030 116.673 1.357 RESID 27 (Y): HA 5.650 5.650 5.470 0.180 RESID 27 (Y): C 176.130 176.130 174.019 2.111 RESID 27 (Y): CA 57.291 57.291 55.411 1.880 RESID 27 (Y): CB 41.490 41.490 41.215 0.275 RESID 27 (Y): H 8.010 8.010 6.951 1.059 RESID 28 (V): N 111.260 111.260 121.876 -10.616 RESID 28 (V): HA 5.140 5.140 4.707 0.433 RESID 28 (V): C 175.330 175.330 176.623 -1.293 RESID 28 (V): CA 59.091 59.091 60.707 -1.616 RESID 28 (V): CB 36.340 36.340 35.236 1.104 RESID 28 (V): H 8.810 8.810 9.210 -0.400 RESID 29 (T): N 111.560 111.560 116.188 -4.628 RESID 29 (T): HA 4.680 4.680 4.460 0.220 RESID 29 (T): C 176.260 176.260 175.875 0.385 RESID 29 (T): CA 60.761 60.761 62.162 -1.401 RESID 29 (T): CB 69.981 69.981 69.565 0.416 RESID 29 (T): H 7.450 7.450 8.588 -1.138 RESID 30 (V): N 119.990 119.990 121.858 -1.868 RESID 30 (V): HA 3.560 3.560 3.828 -0.268 RESID 30 (V): C 177.080 177.080 176.695 0.385 RESID 30 (V): CA 65.941 65.941 63.857 2.084 RESID 30 (V): CB 31.400 31.400 31.651 -0.251 RESID 30 (V): H 7.990 7.990 7.885 0.105 RESID 31 (D): N 117.730 117.730 121.121 -3.391 RESID 31 (D): HA 4.320 4.320 4.240 0.080 RESID 31 (D): C 178.650 178.650 177.738 0.912 RESID 31 (D): CA 57.411 57.411 57.761 -0.350 RESID 31 (D): CB 40.710 40.710 40.804 -0.094 RESID 31 (D): H 8.060 8.060 8.420 -0.360 RESID 32 (Y): N 121.060 121.060 119.202 1.858 RESID 32 (Y): HA 4.200 4.200 4.072 0.129 RESID 32 (Y): C 177.040 177.040 176.995 0.045 RESID 32 (Y): CA 61.171 61.171 60.441 0.730 RESID 32 (Y): CB 37.840 37.840 38.280 -0.440 RESID 32 (Y): H 7.760 7.760 7.379 0.381 RESID 33 (L): N 120.480 120.480 120.641 -0.161 RESID 33 (L): HA 3.950 3.950 4.137 -0.187 RESID 33 (L): C 178.060 178.060 178.810 -0.750 RESID 33 (L): CA 58.780 58.780 58.573 0.207 RESID 33 (L): CB 42.140 42.140 42.129 0.011 RESID 33 (L): H 8.170 8.170 7.753 0.417 RESID 34 (R): N 115.900 115.900 118.113 -2.213 RESID 34 (R): HA 3.690 3.690 4.007 -0.317 RESID 34 (R): C 178.210 178.210 178.479 -0.269 RESID 34 (R): CA 60.381 60.381 59.562 0.819 RESID 34 (R): CB 30.330 30.330 30.096 0.234 RESID 34 (R): H 8.260 8.260 8.187 0.073 RESID 35 (K): N 119.800 119.800 119.795 0.005 RESID 35 (K): HA 3.960 3.960 3.853 0.107 RESID 35 (K): CA 59.851 59.851 59.828 0.023 RESID 35 (K): CB 32.610 32.610 32.000 0.610 RESID 35 (K): H 7.460 7.460 7.263 0.197 RESID 36 (V): N 119.380 119.380 118.722 0.658 RESID 36 (V): HA 3.500 3.500 3.612 -0.112 RESID 36 (V): C 178.790 178.790 177.337 1.453 RESID 36 (V): CA 66.191 66.191 65.183 1.008 RESID 36 (V): CB 31.820 31.820 31.185 0.635 RESID 36 (V): H 8.020 8.020 7.303 0.717 RESID 37 (L): N 116.970 116.970 118.173 -1.203 RESID 37 (L): HA 4.060 4.060 4.226 -0.166 RESID 37 (L): C 179.560 179.560 178.984 0.576 RESID 37 (L): CA 57.991 57.991 56.531 1.460 RESID 37 (L): CB 41.010 41.010 41.095 -0.085 RESID 37 (L): H 8.250 8.250 7.513 0.737 RESID 38 (N): N 116.710 116.710 119.140 -2.430 RESID 38 (N): HA 4.580 4.580 4.528 0.052 RESID 38 (N): C 177.520 177.520 176.597 0.923 RESID 38 (N): CA 55.950 55.950 56.043 -0.093 RESID 38 (N): CB 39.090 39.090 38.951 0.139 RESID 38 (N): H 8.120 8.120 8.032 0.088 RESID 39 (E): N 118.700 118.700 119.575 -0.875 RESID 39 (E): HA 4.250 4.250 4.047 0.203 RESID 39 (E): C 177.680 177.680 179.018 -1.338 RESID 39 (E): CA 57.801 57.801 58.605 -0.804 RESID 39 (E): CB 29.570 29.570 29.268 0.302 RESID 39 (E): H 7.800 7.800 7.924 -0.124 RESID 40 (L): N 118.760 118.760 119.714 -0.954 RESID 40 (L): HA 4.370 4.370 4.226 0.144 RESID 40 (L): C 177.940 177.940 178.232 -0.292 RESID 40 (L): CA 55.751 55.751 56.310 -0.559 RESID 40 (L): CB 42.130 42.130 42.456 -0.326 RESID 40 (L): H 7.710 7.710 7.672 0.038 RESID 41 (G): N 106.700 106.700 106.178 0.522 RESID 41 (G): CA 46.100 46.100 44.666 1.433 RESID 41 (G): H 7.780 7.780 7.618 0.162 RESID 42 (D): N 120.920 120.920 120.777 0.143 RESID 42 (D): HA 4.560 4.560 4.455 0.105 RESID 42 (D): C 176.280 176.280 177.521 -1.241 RESID 42 (D): CA 54.891 54.891 56.214 -1.323 RESID 42 (D): CB 40.410 40.410 41.820 -1.410 RESID 42 (D): H 8.440 8.440 7.759 0.681 RESID 43 (M): N 118.550 118.550 115.601 2.949 RESID 43 (M): HA 4.380 4.380 4.571 -0.191 RESID 43 (M): C 175.810 175.810 175.681 0.129 RESID 43 (M): CA 56.801 56.801 55.545 1.256 RESID 43 (M): CB 33.140 33.140 33.404 -0.264 RESID 43 (M): H 8.180 8.180 8.107 0.073 RESID 44 (M): N 119.050 119.050 121.136 -2.086 RESID 44 (M): HA 4.870 4.870 4.897 -0.027 RESID 44 (M): CA 53.170 53.170 51.653 1.517 RESID 44 (M): CB 33.870 33.870 32.401 1.469 RESID 44 (M): H 7.920 7.920 7.439 0.481 RESID 45 (P): HA 4.530 4.530 4.427 0.103 RESID 45 (P): C 177.450 177.450 176.582 0.868 RESID 45 (P): CA 62.751 62.751 63.067 -0.316 RESID 45 (P): CB 32.340 32.340 31.669 0.671 RESID 46 (A): N 126.480 126.480 129.216 -2.736 RESID 46 (A): HA 4.090 4.090 4.123 -0.033 RESID 46 (A): CA 55.531 55.531 54.085 1.446 RESID 46 (A): CB 18.870 18.870 18.557 0.313 RESID 46 (A): H 8.660 8.660 8.582 0.078 RESID 47 (D): N 115.320 115.320 119.145 -3.825 RESID 47 (D): HA 4.400 4.400 4.271 0.129 RESID 47 (D): C 179.710 179.710 178.614 1.096 RESID 47 (D): CA 56.701 56.701 58.506 -1.805 RESID 47 (D): CB 39.690 39.690 40.512 -0.822 RESID 47 (D): H 8.840 8.840 8.851 -0.011 RESID 48 (E): N 120.590 120.590 119.473 1.117 RESID 48 (E): HA 4.270 4.270 4.045 0.225 RESID 48 (E): C 178.700 178.700 179.117 -0.417 RESID 48 (E): CA 58.521 58.521 59.115 -0.594 RESID 48 (E): CB 29.900 29.900 29.635 0.265 RESID 48 (E): H 7.580 7.580 7.719 -0.139 RESID 49 (I): N 119.990 119.990 120.019 -0.029 RESID 49 (I): HA 3.780 3.780 3.886 -0.106 RESID 49 (I): C 177.640 177.640 178.620 -0.980 RESID 49 (I): CA 65.131 65.131 65.255 -0.124 RESID 49 (I): CB 37.700 37.700 37.986 -0.286 RESID 49 (I): H 7.690 7.690 7.663 0.027 RESID 50 (E): N 117.290 117.290 118.626 -1.336 RESID 50 (E): HA 3.970 3.970 4.122 -0.152 RESID 50 (E): C 179.400 179.400 178.960 0.440 RESID 50 (E): CA 59.181 59.181 59.408 -0.227 RESID 50 (E): CB 28.650 28.650 29.281 -0.631 RESID 50 (E): H 8.040 8.040 8.319 -0.279 RESID 51 (E): N 119.160 119.160 120.241 -1.081 RESID 51 (E): HA 4.220 4.220 3.926 0.294 RESID 51 (E): C 179.810 179.810 178.987 0.823 RESID 51 (E): CA 59.451 59.451 59.054 0.397 RESID 51 (E): CB 29.310 29.310 29.632 -0.322 RESID 51 (E): H 7.750 7.750 7.858 -0.108 RESID 52 (M): N 118.780 118.780 116.937 1.843 RESID 52 (M): HA 4.200 4.200 4.655 -0.455 RESID 52 (M): CA 59.191 59.191 57.433 1.758 RESID 52 (M): CB 33.580 33.580 32.739 0.841 RESID 52 (M): H 7.998 7.998 8.027 -0.029 RESID 53 (I): N 120.910 120.910 120.585 0.325 RESID 53 (I): HA 3.530 3.530 3.208 0.322 RESID 53 (I): C 177.086 177.086 178.078 -0.992 RESID 53 (I): CA 66.669 66.669 65.232 1.437 RESID 53 (I): CB 37.680 37.680 37.520 0.161 RESID 53 (I): H 8.420 8.420 7.946 0.474 RESID 54 (Y): N 119.030 119.030 117.058 1.972 RESID 54 (Y): HA 4.300 4.300 4.496 -0.196 RESID 54 (Y): C 177.910 177.910 177.845 0.065 RESID 54 (Y): CA 60.771 60.771 58.428 2.342 RESID 54 (Y): CB 37.550 37.550 36.923 0.627 RESID 54 (Y): H 7.850 7.850 8.080 -0.230 RESID 55 (E): N 115.700 115.700 119.255 -3.555 RESID 55 (E): HA 3.900 3.900 4.231 -0.331 RESID 55 (E): C 178.280 178.280 177.681 0.599 RESID 55 (E): CA 58.391 58.391 57.843 0.548 RESID 55 (E): CB 29.510 29.510 29.740 -0.230 RESID 55 (E): H 7.850 7.850 7.709 0.141 RESID 56 (A): N 119.710 119.710 120.839 -1.129 RESID 56 (A): HA 4.390 4.390 4.291 0.099 RESID 56 (A): C 177.670 177.670 176.901 0.769 RESID 56 (A): CA 53.170 53.170 53.240 -0.070 RESID 56 (A): CB 19.990 19.990 19.827 0.163 RESID 56 (A): H 8.009 8.009 7.689 0.320 RESID 57 (D): N 117.020 117.020 116.347 0.673 RESID 57 (D): HA 5.340 5.340 4.918 0.422 RESID 57 (D): CA 52.310 52.310 51.868 0.442 RESID 57 (D): CB 40.870 40.870 41.939 -1.069 RESID 57 (D): H 8.020 8.020 7.913 0.107 RESID 58 (P): HA 4.310 4.310 4.757 -0.447 RESID 58 (P): C 178.470 178.470 177.531 0.939 RESID 58 (P): CA 65.331 65.331 64.105 1.226 RESID 58 (P): CB 31.630 31.630 32.280 -0.650 RESID 59 (Q): N 115.810 115.810 116.417 -0.607 RESID 59 (Q): HA 4.510 4.510 4.186 0.324 RESID 59 (Q): C 176.290 176.290 175.627 0.663 RESID 59 (Q): CA 54.881 54.881 56.199 -1.318 RESID 59 (Q): CB 27.580 27.580 28.911 -1.331 RESID 59 (Q): H 8.750 8.750 7.869 0.881 RESID 60 (N): N 118.250 118.250 114.770 3.480 RESID 60 (N): HA 4.400 4.400 4.276 0.124 RESID 60 (N): C 175.330 175.330 175.056 0.274 RESID 60 (N): CA 54.411 54.411 54.016 0.395 RESID 60 (N): CB 36.770 36.770 37.148 -0.378 RESID 60 (N): H 8.350 8.350 7.730 0.620 RESID 61 (S): N 118.650 118.650 115.731 2.919 RESID 61 (S): HA 4.300 4.300 4.398 -0.098 RESID 61 (S): C 176.810 176.810 175.617 1.193 RESID 61 (S): CA 60.881 60.881 59.600 1.281 RESID 61 (S): CB 65.031 65.031 63.923 1.108 RESID 61 (S): H 9.990 9.990 7.937 2.053 RESID 62 (G): N 112.630 112.630 108.713 3.917 RESID 62 (G): C 173.960 173.960 172.870 1.090 RESID 62 (G): CA 45.330 45.330 44.870 0.460 RESID 62 (G): H 10.440 10.440 8.095 2.345 RESID 63 (Y): N 121.250 121.250 119.806 1.444 RESID 63 (Y): HA 5.250 5.250 4.966 0.284 RESID 63 (Y): C 173.900 173.900 174.477 -0.577 RESID 63 (Y): CA 57.271 57.271 57.323 -0.052 RESID 63 (Y): CB 42.760 42.760 39.865 2.895 RESID 63 (Y): H 8.180 8.180 7.795 0.385 RESID 64 (V): N 115.490 115.490 123.391 -7.901 RESID 64 (V): HA 4.480 4.480 4.444 0.036 RESID 64 (V): C 174.240 174.240 174.374 -0.134 RESID 64 (V): CA 60.181 60.181 59.754 0.427 RESID 64 (V): CB 36.590 36.590 34.874 1.716 RESID 64 (V): H 8.930 8.930 7.972 0.958 RESID 65 (Q): N 128.370 128.370 128.653 -0.283 RESID 65 (Q): HA 4.430 4.430 4.275 0.155 RESID 65 (Q): C 177.110 177.110 176.583 0.527 RESID 65 (Q): CA 55.171 55.171 55.541 -0.370 RESID 65 (Q): CB 27.790 27.790 28.334 -0.544 RESID 65 (Q): H 8.870 8.870 8.621 0.249 RESID 66 (Y): N 124.870 124.870 122.628 2.242 RESID 66 (Y): HA 4.010 4.010 4.003 0.007 RESID 66 (Y): C 176.650 176.650 176.831 -0.181 RESID 66 (Y): CA 60.281 60.281 60.645 -0.364 RESID 66 (Y): CB 37.510 37.510 37.022 0.488 RESID 66 (Y): H 7.490 7.490 8.387 -0.897 RESID 67 (E): N 125.080 125.080 120.010 5.070 RESID 67 (E): HA 3.950 3.950 3.932 0.018 RESID 67 (E): C 179.630 179.630 178.106 1.524 RESID 67 (E): CA 60.741 60.741 59.085 1.656 RESID 67 (E): CB 28.910 28.910 28.577 0.333 RESID 67 (E): H 9.010 9.010 7.810 1.200 RESID 68 (T): N 114.620 114.620 113.373 1.247 RESID 68 (T): HA 4.000 4.000 4.086 -0.086 RESID 68 (T): C 176.510 176.510 176.677 -0.167 RESID 68 (T): CA 64.921 64.921 65.156 -0.235 RESID 68 (T): CB 68.451 68.451 68.899 -0.448 RESID 68 (T): H 7.550 7.550 7.878 -0.328 RESID 69 (F): N 122.710 122.710 122.004 0.706 RESID 69 (F): HA 4.130 4.130 4.415 -0.285 RESID 69 (F): C 177.160 177.160 176.580 0.580 RESID 69 (F): CA 61.791 61.791 60.348 1.443 RESID 69 (F): CB 40.070 40.070 39.489 0.581 RESID 69 (F): H 7.740 7.740 7.846 -0.106 RESID 70 (V): N 116.340 116.340 118.114 -1.774 RESID 70 (V): HA 3.690 3.690 3.306 0.384 RESID 70 (V): C 178.010 178.010 177.914 0.096 RESID 70 (V): CA 66.391 66.391 65.454 0.937 RESID 70 (V): CB 31.620 31.620 31.215 0.405 RESID 70 (V): H 8.600 8.600 7.970 0.630 RESID 71 (G): N 105.990 105.990 107.837 -1.847 RESID 71 (G): C 174.980 174.980 175.619 -0.639 RESID 71 (G): CA 46.750 46.750 47.157 -0.407 RESID 71 (G): H 7.690 7.690 7.622 0.068 RESID 72 (M): N 117.740 117.740 119.670 -1.930 RESID 72 (M): HA 4.260 4.260 4.200 0.060 RESID 72 (M): C 176.400 176.400 177.728 -1.328 RESID 72 (M): CA 56.611 56.611 58.140 -1.529 RESID 72 (M): CB 33.000 33.000 32.215 0.785 RESID 72 (M): H 7.450 7.450 7.565 -0.115 RESID 73 (L): N 118.370 118.370 119.295 -0.925 RESID 73 (L): HA 4.020 4.020 2.612 1.408 RESID 73 (L): C 176.700 176.700 178.457 -1.757 RESID 73 (L): CA 55.521 55.521 57.367 -1.846 RESID 73 (L): CB 43.100 43.100 40.531 2.569 RESID 73 (L): H 7.380 7.380 7.321 0.059 RESID 74 (F): N 117.280 117.280 113.520 3.760 RESID 74 (F): HA 4.490 4.490 4.372 0.118 RESID 74 (F): C 175.380 175.380 176.979 -1.599 RESID 74 (F): CA 57.381 57.381 59.354 -1.973 RESID 74 (F): CB 38.410 38.410 39.294 -0.884 RESID 74 (F): H 7.830 7.830 7.524 0.306 RESID 75 (L): N 120.310 120.310 117.032 3.278 RESID 75 (L): HA 4.150 4.150 4.353 -0.203 RESID 75 (L): C 176.640 176.640 177.261 -0.621 RESID 75 (L): CA 55.451 55.451 55.041 0.410 RESID 75 (L): CB 41.790 41.790 41.967 -0.177 RESID 75 (L): H 7.270 7.270 7.188 0.082 RESID 76 (W): N 119.350 119.350 122.076 -2.726 RESID 76 (W): HA 4.810 4.810 4.407 0.403 RESID 76 (W): C 175.050 175.050 176.609 -1.559 RESID 76 (W): CA 57.081 57.081 56.343 0.739 RESID 76 (W): CB 29.700 29.700 28.028 1.672 RESID 76 (W): H 7.870 7.870 7.464 0.406 N HA C CA CB H RESID 4 (M): -5.810 -0.162 ----- -0.838 -0.443 0.001 RESID 5 (N): -0.519 ----- ----- 1.072 -1.303 0.140 RESID 6 (H): ----- 0.027 -0.068 -0.758 -0.758 ----- RESID 7 (I): 0.198 -0.220 0.592 1.088 0.949 0.046 RESID 8 (N): -4.082 0.140 0.160 -0.063 0.343 -0.378 RESID 9 (T): 0.541 -0.113 0.616 1.300 1.222 0.714 RESID 10 (K): 1.488 -0.806 0.539 2.669 0.417 -0.233 RESID 11 (A): -4.302 0.095 1.588 0.409 -0.376 0.628 RESID 12 (Q): -0.333 0.125 1.015 0.072 1.175 0.190 RESID 13 (V): 1.907 -0.409 -0.365 2.798 -0.632 0.717 RESID 14 (I): -1.925 -0.078 -0.171 -0.093 -0.565 0.951 RESID 15 (E): -0.507 -0.119 -0.457 0.989 0.465 -0.543 RESID 16 (A): -1.456 0.032 0.903 -0.053 -0.239 0.045 RESID 17 (F): 0.043 0.232 0.124 -2.065 -0.284 0.089 RESID 18 (K): 0.626 -0.193 0.775 0.856 0.216 0.899 RESID 19 (V): -2.310 -0.122 0.269 -0.357 0.314 -0.325 RESID 20 (F): -0.533 0.197 -0.466 -0.466 0.534 0.218 RESID 21 (D): 1.487 0.607 0.215 -0.960 0.360 -0.410 RESID 22 (R): 1.624 -0.188 0.707 1.726 -0.108 0.510 RESID 23 (D): -2.473 0.321 -0.203 0.253 -0.034 0.715 RESID 24 (G): 3.042 ----- 0.183 1.958 ----- 0.032 RESID 25 (N): 0.192 0.390 0.611 -1.332 0.575 0.636 RESID 26 (G): 3.799 ----- 0.453 -0.140 ----- 1.704 RESID 27 (Y): 1.357 0.180 2.111 1.880 0.275 1.059 RESID 28 (V): -10.616 0.433 -1.293 -1.616 1.104 -0.400 RESID 29 (T): -4.628 0.220 0.385 -1.401 0.416 -1.138 RESID 30 (V): -1.868 -0.268 0.385 2.084 -0.251 0.105 RESID 31 (D): -3.391 0.080 0.912 -0.350 -0.094 -0.360 RESID 32 (Y): 1.858 0.129 0.045 0.730 -0.440 0.381 RESID 33 (L): -0.161 -0.187 -0.750 0.207 0.011 0.417 RESID 34 (R): -2.213 -0.317 -0.269 0.819 0.234 0.073 RESID 35 (K): 0.005 0.107 ----- 0.023 0.610 0.197 RESID 36 (V): 0.658 -0.112 1.453 1.008 0.635 0.717 RESID 37 (L): -1.203 -0.166 0.576 1.460 -0.085 0.737 RESID 38 (N): -2.430 0.052 0.923 -0.093 0.139 0.088 RESID 39 (E): -0.875 0.203 -1.338 -0.804 0.302 -0.124 RESID 40 (L): -0.954 0.144 -0.292 -0.559 -0.326 0.038 RESID 41 (G): 0.522 ----- ----- 1.433 ----- 0.162 RESID 42 (D): 0.143 0.105 -1.241 -1.323 -1.410 0.681 RESID 43 (M): 2.949 -0.191 0.129 1.256 -0.264 0.073 RESID 44 (M): -2.086 -0.027 ----- 1.517 1.469 0.481 RESID 45 (P): ----- 0.103 0.868 -0.316 0.671 ----- RESID 46 (A): -2.736 -0.033 ----- 1.446 0.313 0.078 RESID 47 (D): -3.825 0.129 1.096 -1.805 -0.822 -0.011 RESID 48 (E): 1.117 0.225 -0.417 -0.594 0.265 -0.139 RESID 49 (I): -0.029 -0.106 -0.980 -0.124 -0.286 0.027 RESID 50 (E): -1.336 -0.152 0.440 -0.227 -0.631 -0.279 RESID 51 (E): -1.081 0.294 0.823 0.397 -0.322 -0.108 RESID 52 (M): 1.843 -0.455 ----- 1.758 0.841 -0.029 RESID 53 (I): 0.325 0.322 -0.992 1.437 0.161 0.474 RESID 54 (Y): 1.972 -0.196 0.065 2.342 0.627 -0.230 RESID 55 (E): -3.555 -0.331 0.599 0.548 -0.230 0.141 RESID 56 (A): -1.129 0.099 0.769 -0.070 0.163 0.320 RESID 57 (D): 0.673 0.422 ----- 0.442 -1.069 0.107 RESID 58 (P): ----- -0.447 0.939 1.226 -0.650 ----- RESID 59 (Q): -0.607 0.324 0.663 -1.318 -1.331 0.881 RESID 60 (N): 3.480 0.124 0.274 0.395 -0.378 0.620 RESID 61 (S): 2.919 -0.098 1.193 1.281 1.108 2.053 RESID 62 (G): 3.917 ----- 1.090 0.460 ----- 2.345 RESID 63 (Y): 1.444 0.284 -0.577 -0.052 2.895 0.385 RESID 64 (V): -7.901 0.036 -0.134 0.427 1.716 0.958 RESID 65 (Q): -0.283 0.155 0.527 -0.370 -0.544 0.249 RESID 66 (Y): 2.242 0.007 -0.181 -0.364 0.488 -0.897 RESID 67 (E): 5.070 0.018 1.524 1.656 0.333 1.200 RESID 68 (T): 1.247 -0.086 -0.167 -0.235 -0.448 -0.328 RESID 69 (F): 0.706 -0.285 0.580 1.443 0.581 -0.106 RESID 70 (V): -1.774 0.384 0.096 0.937 0.405 0.630 RESID 71 (G): -1.847 ----- -0.639 -0.407 ----- 0.068 RESID 72 (M): -1.930 0.060 -1.328 -1.529 0.785 -0.115 RESID 73 (L): -0.925 1.408 -1.757 -1.846 2.569 0.059 RESID 74 (F): 3.760 0.118 -1.599 -1.973 -0.884 0.306 RESID 75 (L): 3.278 -0.203 -0.621 0.410 -0.177 0.082 RESID 76 (W): -2.726 0.403 -1.559 0.739 1.672 0.406 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 70 Average Difference: 0.428 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 77 Average Difference: -0.059 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 65 Average Difference: -0.144 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 74 Average Difference: -0.258 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 69 Average Difference: -0.183 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 70 Average Difference: -0.267 +/- 0.585 ppm