For BMRB entry 19921: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.026 -0.496 RESID -4 (H): CA 55.270 55.270 54.819 0.451 RESID -4 (H): CB 29.680 29.680 32.393 -2.713 RESID -3 (V): N 120.790 120.790 118.139 2.651 RESID -3 (V): HA 4.030 4.030 4.596 -0.566 RESID -3 (V): CA 61.940 61.940 62.054 -0.114 RESID -3 (V): CB 32.660 32.660 34.624 -1.964 RESID -3 (V): H 8.200 8.200 9.055 -0.855 RESID -2 (G): N 110.930 110.930 110.305 0.625 RESID -2 (G): CA 44.970 44.970 44.464 0.506 RESID -2 (G): H 8.450 8.450 8.935 -0.485 RESID -1 (T): N 111.340 111.340 114.334 -2.994 RESID -1 (T): HA 4.260 4.260 4.235 0.025 RESID -1 (T): CA 61.690 61.690 61.935 -0.245 RESID -1 (T): CB 69.110 69.110 69.436 -0.326 RESID -1 (T): H 8.060 8.060 7.984 0.076 RESID 0 (Q): N 120.380 120.380 124.168 -3.788 RESID 0 (Q): HA 4.240 4.240 4.388 -0.148 RESID 0 (Q): CA 55.610 55.610 56.430 -0.820 RESID 0 (Q): CB 28.290 28.290 29.399 -1.109 RESID 0 (Q): H 8.380 8.380 8.478 -0.098 RESID 1 (A): N 121.240 121.240 122.673 -1.433 RESID 1 (A): HA 3.960 3.960 4.302 -0.342 RESID 1 (A): CA 53.590 53.590 52.520 1.070 RESID 1 (A): CB 18.970 18.970 19.089 -0.119 RESID 1 (A): H 8.200 8.200 8.605 -0.405 RESID 2 (F): N 111.160 111.160 117.747 -6.587 RESID 2 (F): HA 4.370 4.370 4.604 -0.234 RESID 2 (F): CA 59.050 59.050 59.585 -0.535 RESID 2 (F): CB 38.980 38.980 38.898 0.082 RESID 2 (F): H 8.270 8.270 8.305 -0.035 RESID 3 (D): N 117.400 117.400 119.952 -2.552 RESID 3 (D): HA 4.810 4.810 4.919 -0.109 RESID 3 (D): CA 54.350 54.350 55.294 -0.944 RESID 3 (D): CB 39.090 39.090 39.408 -0.318 RESID 3 (D): H 7.520 7.520 8.587 -1.067 RESID 4 (S): N 119.700 119.700 117.604 2.096 RESID 4 (S): HA 4.130 4.130 4.695 -0.565 RESID 4 (S): CA 59.050 59.050 57.273 1.778 RESID 4 (S): CB 64.900 64.900 66.680 -1.780 RESID 4 (S): H 8.190 8.190 8.513 -0.323 RESID 5 (T): N 114.600 114.600 118.621 -4.021 RESID 5 (T): HA 5.030 5.030 5.041 -0.011 RESID 5 (T): CA 63.030 63.030 62.416 0.614 RESID 5 (T): CB 68.850 68.850 69.400 -0.549 RESID 5 (T): H 8.020 8.020 8.018 0.002 RESID 6 (W): N 127.380 127.380 128.002 -0.622 RESID 6 (W): HA 5.180 5.180 5.330 -0.150 RESID 6 (W): CA 54.830 54.830 54.546 0.284 RESID 6 (W): CB 31.900 31.900 30.713 1.187 RESID 6 (W): H 9.460 9.460 8.976 0.484 RESID 7 (K): N 121.790 121.790 121.268 0.522 RESID 7 (K): HA 5.380 5.380 5.136 0.244 RESID 7 (K): CA 54.160 54.160 54.259 -0.099 RESID 7 (K): CB 35.590 35.590 35.593 -0.003 RESID 7 (K): H 9.880 9.880 9.337 0.543 RESID 8 (V): N 126.780 126.780 123.341 3.439 RESID 8 (V): HA 3.250 3.250 3.741 -0.491 RESID 8 (V): CA 64.100 64.100 64.631 -0.531 RESID 8 (V): CB 31.270 31.270 31.379 -0.109 RESID 8 (V): H 8.780 8.780 8.429 0.351 RESID 9 (D): N 126.350 126.350 129.058 -2.708 RESID 9 (D): HA 4.860 4.860 4.870 -0.010 RESID 9 (D): CA 55.110 55.110 55.103 0.007 RESID 9 (D): CB 46.430 46.430 43.002 3.428 RESID 9 (D): H 9.700 9.700 8.305 1.395 RESID 10 (R): N 111.230 111.230 115.344 -4.114 RESID 10 (R): HA 4.670 4.670 4.543 0.127 RESID 10 (R): CA 54.690 54.690 55.237 -0.547 RESID 10 (R): CB 30.910 30.910 32.297 -1.387 RESID 10 (R): H 7.720 7.720 7.832 -0.112 RESID 11 (S): N 111.880 111.880 114.558 -2.678 RESID 11 (S): HA 5.230 5.230 4.718 0.512 RESID 11 (S): CA 56.980 56.980 57.548 -0.568 RESID 11 (S): CB 65.870 65.870 65.709 0.161 RESID 11 (S): H 8.540 8.540 8.407 0.133 RESID 12 (E): N 121.140 121.140 120.515 0.625 RESID 12 (E): HA 4.660 4.660 4.678 -0.018 RESID 12 (E): CA 55.040 55.040 56.284 -1.244 RESID 12 (E): CB 32.660 32.660 32.721 -0.062 RESID 12 (E): H 9.420 9.420 9.154 0.266 RESID 13 (N): N 120.670 120.670 121.006 -0.336 RESID 13 (N): HA 4.650 4.650 4.465 0.185 RESID 13 (N): CA 53.830 53.830 54.637 -0.807 RESID 13 (N): CB 39.450 39.450 38.231 1.219 RESID 13 (N): H 9.290 9.290 9.107 0.183 RESID 14 (Y): N 117.970 117.970 119.357 -1.387 RESID 14 (Y): HA 4.400 4.400 4.082 0.318 RESID 14 (Y): CA 58.900 58.900 61.075 -2.175 RESID 14 (Y): CB 39.340 39.340 37.813 1.527 RESID 14 (Y): H 8.290 8.290 8.731 -0.441 RESID 15 (D): N 117.230 117.230 116.627 0.603 RESID 15 (D): HA 4.060 4.060 4.148 -0.088 RESID 15 (D): CA 58.180 58.180 57.848 0.332 RESID 15 (D): CB 40.730 40.730 39.608 1.123 RESID 15 (D): H 8.510 8.510 8.877 -0.367 RESID 16 (K): N 117.610 117.610 119.868 -2.258 RESID 16 (K): HA 3.970 3.970 4.067 -0.097 RESID 16 (K): CA 57.930 57.930 58.454 -0.524 RESID 16 (K): CB 31.300 31.300 32.370 -1.070 RESID 16 (K): H 7.980 7.980 7.562 0.417 RESID 17 (F): N 119.270 119.270 120.743 -1.473 RESID 17 (F): HA 3.910 3.910 4.098 -0.188 RESID 17 (F): CA 61.490 61.490 61.959 -0.469 RESID 17 (F): CB 40.370 40.370 39.012 1.358 RESID 17 (F): H 7.670 7.670 7.511 0.159 RESID 18 (M): N 116.410 116.410 116.291 0.119 RESID 18 (M): HA 3.180 3.180 4.027 -0.847 RESID 18 (M): CA 60.020 60.020 58.626 1.394 RESID 18 (M): CB 34.520 34.520 32.242 2.278 RESID 18 (M): H 8.170 8.170 7.969 0.201 RESID 19 (E): N 118.730 118.730 119.868 -1.138 RESID 19 (E): HA 3.730 3.730 3.956 -0.226 RESID 19 (E): CA 59.340 59.340 59.330 0.011 RESID 19 (E): CB 29.320 29.320 29.282 0.038 RESID 19 (E): H 8.430 8.430 8.091 0.339 RESID 20 (K): N 121.570 121.570 119.767 1.803 RESID 20 (K): HA 4.020 4.020 4.014 0.006 RESID 20 (K): CA 56.920 56.920 58.736 -1.816 RESID 20 (K): CB 31.510 31.510 32.353 -0.843 RESID 20 (K): H 7.960 7.960 7.914 0.046 RESID 21 (M): N 113.100 113.100 114.137 -1.037 RESID 21 (M): HA 3.590 3.590 4.179 -0.589 RESID 21 (M): CA 55.600 55.600 57.845 -2.245 RESID 21 (M): CB 32.600 32.600 33.371 -0.771 RESID 21 (M): H 7.430 7.430 7.451 -0.021 RESID 22 (G): N 106.070 106.070 105.000 1.070 RESID 22 (G): CA 45.070 45.070 44.630 0.440 RESID 22 (G): H 7.640 7.640 7.390 0.250 RESID 23 (V): N 119.820 119.820 120.097 -0.277 RESID 23 (V): HA 3.600 3.600 3.982 -0.382 RESID 23 (V): CA 62.180 62.180 62.522 -0.342 RESID 23 (V): CB 31.880 31.880 32.793 -0.913 RESID 23 (V): H 7.360 7.360 7.689 -0.329 RESID 24 (N): N 126.540 126.540 124.380 2.160 RESID 24 (N): HA 4.320 4.320 4.737 -0.417 RESID 24 (N): CA 53.870 53.870 52.825 1.045 RESID 24 (N): CB 39.540 39.540 40.299 -0.759 RESID 24 (N): H 8.870 8.870 8.449 0.421 RESID 25 (I): N 121.160 121.160 123.146 -1.986 RESID 25 (I): HA 3.640 3.640 3.793 -0.153 RESID 25 (I): CA 64.570 64.570 64.405 0.165 RESID 25 (I): CB 38.480 38.480 38.071 0.409 RESID 25 (I): H 8.540 8.540 8.598 -0.059 RESID 26 (V): N 119.560 119.560 118.305 1.255 RESID 26 (V): HA 3.620 3.620 3.702 -0.082 RESID 26 (V): CA 65.850 65.850 66.159 -0.309 RESID 26 (V): CB 31.490 31.490 31.182 0.308 RESID 26 (V): H 7.520 7.520 7.881 -0.361 RESID 27 (K): N 117.100 117.100 119.201 -2.101 RESID 27 (K): HA 4.070 4.070 4.034 0.036 RESID 27 (K): CA 58.180 58.180 58.397 -0.217 RESID 27 (K): CB 32.350 32.350 31.390 0.960 RESID 27 (K): H 7.610 7.610 7.476 0.134 RESID 28 (R): N 117.290 117.290 116.475 0.815 RESID 28 (R): HA 3.800 3.800 4.213 -0.413 RESID 28 (R): CA 59.510 59.510 58.117 1.393 RESID 28 (R): CB 30.540 30.540 30.123 0.417 RESID 28 (R): H 8.490 8.490 8.254 0.236 RESID 29 (K): N 117.320 117.320 119.071 -1.751 RESID 29 (K): HA 3.990 3.990 4.340 -0.350 RESID 29 (K): CA 59.170 59.170 58.303 0.866 RESID 29 (K): CB 31.870 31.870 32.719 -0.849 RESID 29 (K): H 7.690 7.690 7.589 0.101 RESID 30 (L): N 117.730 117.730 115.802 1.928 RESID 30 (L): HA 4.020 4.020 4.506 -0.486 RESID 30 (L): CA 56.650 56.650 56.980 -0.330 RESID 30 (L): CB 41.920 41.920 41.158 0.762 RESID 30 (L): H 7.150 7.150 7.483 -0.333 RESID 31 (A): N 119.060 119.060 120.609 -1.549 RESID 31 (A): HA 4.110 4.110 4.366 -0.256 RESID 31 (A): CA 54.360 54.360 54.562 -0.202 RESID 31 (A): CB 19.580 19.580 18.870 0.710 RESID 31 (A): H 8.550 8.550 7.898 0.652 RESID 32 (A): N 114.400 114.400 118.866 -4.466 RESID 32 (A): HA 4.100 4.100 4.271 -0.171 RESID 32 (A): CA 53.060 53.060 53.693 -0.633 RESID 32 (A): CB 18.400 18.400 19.613 -1.213 RESID 32 (A): H 7.310 7.310 7.746 -0.436 RESID 33 (H): N 115.590 115.590 116.215 -0.625 RESID 33 (H): HA 4.940 4.940 4.858 0.082 RESID 33 (H): CA 53.230 53.230 55.252 -2.022 RESID 33 (H): CB 28.000 28.000 29.612 -1.612 RESID 33 (H): H 7.590 7.590 7.719 -0.129 RESID 34 (D): N 116.060 116.060 119.106 -3.046 RESID 34 (D): HA 3.930 3.930 4.578 -0.648 RESID 34 (D): CA 54.270 54.270 55.324 -1.054 RESID 34 (D): CB 40.560 40.560 41.725 -1.165 RESID 34 (D): H 7.210 7.210 8.264 -1.054 RESID 35 (N): N 116.630 116.630 115.479 1.151 RESID 35 (N): HA 4.180 4.180 4.327 -0.147 RESID 35 (N): CA 53.220 53.220 53.674 -0.454 RESID 35 (N): CB 37.190 37.190 37.548 -0.358 RESID 35 (N): H 8.940 8.940 8.617 0.323 RESID 36 (L): N 117.170 117.170 121.932 -4.762 RESID 36 (L): HA 4.280 4.280 4.463 -0.183 RESID 36 (L): CA 56.760 56.760 55.491 1.269 RESID 36 (L): CB 42.220 42.220 42.482 -0.262 RESID 36 (L): H 6.810 6.810 7.963 -1.153 RESID 37 (K): N 126.000 126.000 127.515 -1.515 RESID 37 (K): HA 5.570 5.570 4.504 1.066 RESID 37 (K): CA 54.510 54.510 55.310 -0.800 RESID 37 (K): CB 35.780 35.780 33.841 1.939 RESID 37 (K): H 9.400 9.400 8.090 1.310 RESID 38 (L): N 121.140 121.140 127.270 -6.130 RESID 38 (L): HA 5.530 5.530 5.249 0.281 RESID 38 (L): CA 52.080 52.080 53.593 -1.513 RESID 38 (L): CB 46.180 46.180 45.339 0.841 RESID 38 (L): H 9.290 9.290 8.489 0.801 RESID 39 (T): N 119.420 119.420 119.510 -0.090 RESID 39 (T): HA 5.210 5.210 4.989 0.221 RESID 39 (T): CA 62.310 62.310 61.345 0.965 RESID 39 (T): CB 69.740 69.740 70.096 -0.356 RESID 39 (T): H 9.120 9.120 8.185 0.935 RESID 40 (I): N 127.450 127.450 127.484 -0.034 RESID 40 (I): HA 4.850 4.850 4.586 0.264 RESID 40 (I): CA 60.870 60.870 59.861 1.009 RESID 40 (I): CB 39.530 39.530 38.187 1.343 RESID 40 (I): H 8.510 8.510 9.432 -0.922 RESID 41 (T): N 119.150 119.150 118.756 0.394 RESID 41 (T): HA 4.420 4.420 5.004 -0.584 RESID 41 (T): CA 60.460 60.460 60.980 -0.520 RESID 41 (T): CB 71.140 71.140 71.281 -0.141 RESID 41 (T): H 8.600 8.600 8.739 -0.139 RESID 42 (Q): N 125.710 125.710 125.026 0.684 RESID 42 (Q): HA 4.150 4.150 4.363 -0.213 RESID 42 (Q): CA 54.000 54.000 54.022 -0.022 RESID 42 (Q): CB 29.920 29.920 31.449 -1.529 RESID 42 (Q): H 9.100 9.100 8.450 0.650 RESID 43 (E): N 126.630 126.630 125.018 1.612 RESID 43 (E): HA 4.310 4.310 4.526 -0.216 RESID 43 (E): CA 54.320 54.320 55.836 -1.516 RESID 43 (E): CB 30.850 30.850 30.431 0.419 RESID 43 (E): H 8.780 8.780 8.077 0.703 RESID 44 (G): N 116.100 116.100 114.030 2.070 RESID 44 (G): CA 47.090 47.090 45.323 1.767 RESID 44 (G): H 8.990 8.990 8.105 0.885 RESID 45 (N): N 123.630 123.630 121.158 2.472 RESID 45 (N): HA 4.750 4.750 4.674 0.076 RESID 45 (N): CA 52.670 52.670 52.990 -0.320 RESID 45 (N): CB 38.590 38.590 39.626 -1.036 RESID 45 (N): H 8.740 8.740 8.720 0.020 RESID 46 (K): N 119.030 119.030 120.989 -1.959 RESID 46 (K): HA 4.850 4.850 4.898 -0.048 RESID 46 (K): CA 54.960 54.960 55.224 -0.264 RESID 46 (K): CB 34.080 34.080 34.129 -0.049 RESID 46 (K): H 7.840 7.840 7.458 0.382 RESID 47 (F): N 125.000 125.000 127.079 -2.079 RESID 47 (F): HA 4.660 4.660 4.986 -0.326 RESID 47 (F): CA 55.930 55.930 56.630 -0.700 RESID 47 (F): CB 42.540 42.540 43.151 -0.611 RESID 47 (F): H 9.120 9.120 8.552 0.568 RESID 48 (T): N 113.720 113.720 121.859 -8.139 RESID 48 (T): HA 4.730 4.730 5.454 -0.724 RESID 48 (T): CA 61.700 61.700 61.388 0.312 RESID 48 (T): CB 69.690 69.690 70.360 -0.670 RESID 48 (T): H 8.330 8.330 9.185 -0.855 RESID 49 (V): N 126.120 126.120 122.163 3.957 RESID 49 (V): HA 4.680 4.680 5.352 -0.672 RESID 49 (V): CA 60.930 60.930 59.495 1.435 RESID 49 (V): CB 34.310 34.310 34.913 -0.603 RESID 49 (V): H 9.590 9.590 8.540 1.050 RESID 50 (K): N 125.610 125.610 126.342 -0.732 RESID 50 (K): HA 4.860 4.860 4.647 0.213 RESID 50 (K): CA 55.140 55.140 55.448 -0.308 RESID 50 (K): CB 32.410 32.410 34.262 -1.852 RESID 50 (K): H 9.130 9.130 8.210 0.920 RESID 51 (E): N 128.610 128.610 128.120 0.490 RESID 51 (E): HA 4.890 4.890 5.585 -0.695 RESID 51 (E): CA 55.130 55.130 54.559 0.570 RESID 51 (E): CB 31.680 31.680 33.575 -1.895 RESID 51 (E): H 9.040 9.040 8.192 0.848 RESID 52 (S): N 120.190 120.190 119.288 0.902 RESID 52 (S): HA 5.480 5.480 4.914 0.566 RESID 52 (S): CA 56.040 56.040 57.123 -1.083 RESID 52 (S): CB 64.850 64.850 66.011 -1.161 RESID 52 (S): H 8.980 8.980 8.256 0.724 RESID 53 (S): N 119.490 119.490 117.271 2.219 RESID 53 (S): HA 4.930 4.930 5.206 -0.276 RESID 53 (S): CA 56.570 56.570 56.406 0.164 RESID 53 (S): CB 68.030 68.030 66.136 1.894 RESID 53 (S): H 9.110 9.110 8.677 0.433 RESID 54 (A): N 117.940 117.940 122.452 -4.512 RESID 54 (A): HA 4.010 4.010 4.188 -0.178 RESID 54 (A): CA 53.400 53.400 54.334 -0.934 RESID 54 (A): CB 18.670 18.670 19.135 -0.465 RESID 54 (A): H 9.160 9.160 8.551 0.609 RESID 55 (F): N 109.930 109.930 114.775 -4.845 RESID 55 (F): HA 4.400 4.400 4.837 -0.437 RESID 55 (F): CA 59.280 59.280 57.142 2.138 RESID 55 (F): CB 40.640 40.640 39.706 0.934 RESID 55 (F): H 8.090 8.090 7.516 0.574 RESID 56 (R): N 110.650 110.650 118.363 -7.713 RESID 56 (R): HA 4.620 4.620 4.436 0.184 RESID 56 (R): CA 55.290 55.290 55.727 -0.437 RESID 56 (R): CB 30.110 30.110 31.722 -1.612 RESID 56 (R): H 7.410 7.410 7.340 0.070 RESID 57 (N): N 116.560 116.560 119.233 -2.673 RESID 57 (N): HA 5.880 5.880 5.223 0.657 RESID 57 (N): CA 52.510 52.510 52.986 -0.476 RESID 57 (N): CB 40.590 40.590 40.769 -0.179 RESID 57 (N): H 8.400 8.400 8.550 -0.150 RESID 58 (I): N 115.310 115.310 116.283 -0.973 RESID 58 (I): HA 4.840 4.840 4.724 0.116 RESID 58 (I): CA 59.420 59.420 59.781 -0.361 RESID 58 (I): CB 43.320 43.320 42.090 1.230 RESID 58 (I): H 8.930 8.930 8.398 0.532 RESID 59 (E): N 121.660 121.660 122.299 -0.639 RESID 59 (E): HA 5.270 5.270 4.916 0.354 RESID 59 (E): CA 54.740 54.740 55.265 -0.525 RESID 59 (E): CB 32.490 32.490 31.896 0.594 RESID 59 (E): H 8.520 8.520 8.408 0.112 RESID 60 (V): N 126.240 126.240 127.077 -0.837 RESID 60 (V): HA 4.380 4.380 4.503 -0.123 RESID 60 (V): CA 60.910 60.910 61.158 -0.248 RESID 60 (V): CB 34.970 34.970 34.785 0.185 RESID 60 (V): H 9.410 9.410 8.550 0.860 RESID 61 (V): N 123.830 123.830 125.213 -1.383 RESID 61 (V): HA 5.080 5.080 5.219 -0.139 RESID 61 (V): CA 59.630 59.630 60.418 -0.788 RESID 61 (V): CB 34.130 34.130 34.548 -0.418 RESID 61 (V): H 8.150 8.150 8.163 -0.013 RESID 62 (F): N 120.290 120.290 127.839 -7.549 RESID 62 (F): HA 4.810 4.810 5.117 -0.307 RESID 62 (F): CA 54.990 54.990 55.325 -0.335 RESID 62 (F): CB 41.030 41.030 42.814 -1.784 RESID 62 (F): H 8.460 8.460 9.267 -0.807 RESID 63 (E): N 118.730 118.730 119.474 -0.744 RESID 63 (E): HA 5.280 5.280 4.623 0.657 RESID 63 (E): CA 52.970 52.970 54.151 -1.181 RESID 63 (E): CB 32.210 32.210 33.675 -1.466 RESID 63 (E): H 9.550 9.550 8.468 1.082 RESID 64 (L): N 123.330 123.330 125.378 -2.048 RESID 64 (L): HA 4.440 4.440 4.141 0.299 RESID 64 (L): CA 56.010 56.010 56.270 -0.260 RESID 64 (L): CB 41.010 41.010 41.339 -0.329 RESID 64 (L): H 8.820 8.820 8.319 0.501 RESID 65 (G): N 107.110 107.110 113.097 -5.987 RESID 65 (G): CA 45.720 45.720 45.018 0.702 RESID 65 (G): H 9.290 9.290 8.768 0.522 RESID 66 (V): N 120.770 120.770 120.455 0.315 RESID 66 (V): HA 4.310 4.310 4.309 0.001 RESID 66 (V): CA 61.880 61.880 60.913 0.967 RESID 66 (V): CB 32.490 32.490 32.164 0.326 RESID 66 (V): H 7.930 7.930 7.914 0.016 RESID 67 (T): N 128.110 128.110 123.139 4.971 RESID 67 (T): HA 4.260 4.260 4.597 -0.337 RESID 67 (T): CA 63.800 63.800 63.506 0.294 RESID 67 (T): CB 68.540 68.540 69.077 -0.537 RESID 67 (T): H 8.740 8.740 8.324 0.416 RESID 68 (F): N 124.070 124.070 126.647 -2.577 RESID 68 (F): HA 5.060 5.060 5.010 0.050 RESID 68 (F): CA 55.500 55.500 55.756 -0.256 RESID 68 (F): CB 41.700 41.700 41.593 0.107 RESID 68 (F): H 9.510 9.510 8.184 1.326 RESID 69 (N): N 114.950 114.950 119.726 -4.776 RESID 69 (N): HA 5.590 5.590 4.991 0.599 RESID 69 (N): CA 51.210 51.210 52.642 -1.432 RESID 69 (N): CB 40.310 40.310 39.762 0.548 RESID 69 (N): H 8.380 8.380 8.634 -0.254 RESID 70 (Y): N 121.350 121.350 128.492 -7.142 RESID 70 (Y): HA 4.580 4.580 4.938 -0.358 RESID 70 (Y): CA 57.050 57.050 57.159 -0.109 RESID 70 (Y): CB 42.920 42.920 42.099 0.821 RESID 70 (Y): H 8.840 8.840 9.122 -0.282 RESID 71 (N): N 122.380 122.380 123.142 -0.762 RESID 71 (N): HA 5.300 5.300 5.564 -0.264 RESID 71 (N): CA 50.690 50.690 52.273 -1.583 RESID 71 (N): CB 39.710 39.710 41.095 -1.385 RESID 71 (N): H 7.700 7.700 8.137 -0.437 RESID 72 (L): N 119.670 119.670 121.332 -1.662 RESID 72 (L): HA 3.920 3.920 4.659 -0.739 RESID 72 (L): CA 53.870 53.870 53.673 0.197 RESID 72 (L): CB 42.430 42.430 43.927 -1.497 RESID 72 (L): H 8.940 8.940 8.489 0.451 RESID 73 (A): N 119.960 119.960 121.553 -1.593 RESID 73 (A): HA 3.650 3.650 4.195 -0.545 RESID 73 (A): CA 53.880 53.880 54.537 -0.657 RESID 73 (A): CB 17.180 17.180 18.270 -1.090 RESID 73 (A): H 8.990 8.990 8.558 0.432 RESID 74 (D): N 111.540 111.540 116.670 -5.130 RESID 74 (D): HA 4.260 4.260 4.580 -0.320 RESID 74 (D): CA 52.380 52.380 54.827 -2.447 RESID 74 (D): CB 39.780 39.780 41.182 -1.402 RESID 74 (D): H 7.020 7.020 8.595 -1.575 RESID 75 (G): N 107.000 107.000 107.761 -0.761 RESID 75 (G): CA 44.450 44.450 44.759 -0.309 RESID 75 (G): H 7.840 7.840 7.428 0.412 RESID 76 (T): N 117.960 117.960 115.942 2.018 RESID 76 (T): HA 3.650 3.650 4.232 -0.582 RESID 76 (T): CA 64.550 64.550 62.982 1.568 RESID 76 (T): CB 67.610 67.610 69.339 -1.729 RESID 76 (T): H 7.680 7.680 7.861 -0.181 RESID 77 (E): N 128.000 128.000 125.327 2.673 RESID 77 (E): HA 4.560 4.560 5.273 -0.713 RESID 77 (E): CA 56.570 56.570 54.678 1.893 RESID 77 (E): CB 31.150 31.150 31.603 -0.453 RESID 77 (E): H 8.640 8.640 8.465 0.175 RESID 78 (L): N 123.760 123.760 122.567 1.193 RESID 78 (L): HA 5.250 5.250 5.007 0.243 RESID 78 (L): CA 52.490 52.490 52.291 0.199 RESID 78 (L): CB 46.070 46.070 44.136 1.934 RESID 78 (L): H 9.220 9.220 9.027 0.193 RESID 79 (R): N 117.190 117.190 121.341 -4.151 RESID 79 (R): HA 5.320 5.320 4.908 0.412 RESID 79 (R): CA 54.120 54.120 55.373 -1.253 RESID 79 (R): CB 33.520 33.520 31.419 2.100 RESID 79 (R): H 8.410 8.410 8.167 0.243 RESID 80 (G): N 113.350 113.350 113.474 -0.124 RESID 80 (G): CA 46.620 46.620 45.022 1.598 RESID 80 (G): H 8.820 8.820 8.087 0.733 RESID 81 (T): N 104.250 104.250 111.168 -6.918 RESID 81 (T): HA 4.510 4.510 4.637 -0.127 RESID 81 (T): CA 58.690 58.690 62.142 -3.452 RESID 81 (T): CB 72.560 72.560 71.324 1.236 RESID 81 (T): H 6.710 6.710 7.775 -1.065 RESID 82 (W): N 118.870 118.870 120.334 -1.464 RESID 82 (W): HA 5.270 5.270 5.567 -0.297 RESID 82 (W): CA 55.490 55.490 56.550 -1.060 RESID 82 (W): CB 33.880 33.880 33.295 0.584 RESID 82 (W): H 9.080 9.080 8.987 0.093 RESID 83 (S): N 113.700 113.700 114.630 -0.930 RESID 83 (S): HA 4.700 4.700 4.872 -0.172 RESID 83 (S): CA 57.220 57.220 57.921 -0.701 RESID 83 (S): CB 65.420 65.420 66.052 -0.632 RESID 83 (S): H 9.010 9.010 9.141 -0.131 RESID 84 (L): N 124.080 124.080 126.408 -2.328 RESID 84 (L): HA 5.120 5.120 4.909 0.211 RESID 84 (L): CA 54.090 54.090 54.895 -0.805 RESID 84 (L): CB 44.690 44.690 43.447 1.243 RESID 84 (L): H 8.900 8.900 8.665 0.235 RESID 85 (E): N 126.190 126.190 124.063 2.127 RESID 85 (E): HA 4.540 4.540 4.668 -0.128 RESID 85 (E): CA 54.770 54.770 55.496 -0.726 RESID 85 (E): CB 30.930 30.930 32.882 -1.952 RESID 85 (E): H 8.920 8.920 9.114 -0.194 RESID 86 (G): N 115.800 115.800 115.353 0.447 RESID 86 (G): CA 47.380 47.380 47.376 0.004 RESID 86 (G): H 9.010 9.010 8.912 0.098 RESID 87 (N): N 121.240 121.240 121.187 0.053 RESID 87 (N): HA 4.760 4.760 4.892 -0.132 RESID 87 (N): CA 52.420 52.420 52.805 -0.385 RESID 87 (N): CB 38.530 38.530 40.802 -2.272 RESID 87 (N): H 8.710 8.710 8.400 0.310 RESID 88 (K): N 116.790 116.790 120.783 -3.993 RESID 88 (K): HA 4.920 4.920 4.671 0.249 RESID 88 (K): CA 55.180 55.180 55.380 -0.200 RESID 88 (K): CB 35.580 35.580 36.829 -1.249 RESID 88 (K): H 7.950 7.950 8.299 -0.349 RESID 89 (L): N 121.450 121.450 123.564 -2.114 RESID 89 (L): HA 4.920 4.920 4.641 0.279 RESID 89 (L): CA 52.930 52.930 54.268 -1.338 RESID 89 (L): CB 43.690 43.690 44.659 -0.969 RESID 89 (L): H 8.420 8.420 8.859 -0.439 RESID 90 (I): N 123.300 123.300 123.886 -0.586 RESID 90 (I): HA 4.590 4.590 4.208 0.382 RESID 90 (I): CA 59.410 59.410 58.053 1.357 RESID 90 (I): CB 38.110 38.110 38.628 -0.518 RESID 90 (I): H 9.560 9.560 9.041 0.519 RESID 91 (G): N 120.120 120.120 112.805 7.315 RESID 91 (G): CA 44.470 44.470 43.255 1.215 RESID 91 (G): H 9.740 9.740 8.088 1.651 RESID 92 (K): N 126.120 126.120 125.911 0.209 RESID 92 (K): HA 4.680 4.680 5.387 -0.707 RESID 92 (K): CA 55.060 55.060 54.491 0.569 RESID 92 (K): CB 33.350 33.350 37.100 -3.750 RESID 92 (K): H 7.720 7.720 8.132 -0.412 RESID 93 (F): N 120.950 120.950 121.066 -0.116 RESID 93 (F): HA 4.990 4.990 4.946 0.044 RESID 93 (F): CA 55.450 55.450 56.832 -1.382 RESID 93 (F): CB 43.650 43.650 43.594 0.056 RESID 93 (F): H 8.290 8.290 8.415 -0.125 RESID 94 (K): N 118.490 118.490 121.303 -2.813 RESID 94 (K): HA 4.980 4.980 5.582 -0.602 RESID 94 (K): CA 54.660 54.660 54.823 -0.163 RESID 94 (K): CB 36.030 36.030 35.348 0.682 RESID 94 (K): H 8.770 8.770 8.208 0.562 RESID 95 (R): N 121.240 121.240 123.835 -2.595 RESID 95 (R): HA 4.710 4.710 4.304 0.406 RESID 95 (R): CA 55.870 55.870 57.516 -1.646 RESID 95 (R): CB 31.260 31.260 30.964 0.296 RESID 95 (R): H 8.660 8.660 8.275 0.385 RESID 96 (T): N 115.940 115.940 114.994 0.946 RESID 96 (T): HA 4.000 4.000 4.208 -0.208 RESID 96 (T): CA 63.560 63.560 63.745 -0.185 RESID 96 (T): CB 67.770 67.770 68.736 -0.966 RESID 96 (T): H 8.430 8.430 8.735 -0.305 RESID 97 (D): N 119.670 119.670 121.677 -2.007 RESID 97 (D): HA 4.230 4.230 4.461 -0.231 RESID 97 (D): CA 55.520 55.520 56.126 -0.606 RESID 97 (D): CB 38.360 38.360 40.508 -2.148 RESID 97 (D): H 9.000 9.000 8.494 0.506 RESID 98 (N): N 114.990 114.990 116.521 -1.531 RESID 98 (N): HA 4.680 4.680 4.804 -0.124 RESID 98 (N): CA 51.220 51.220 52.675 -1.455 RESID 98 (N): CB 38.980 38.980 40.073 -1.093 RESID 98 (N): H 8.580 8.580 8.290 0.290 RESID 99 (G): N 106.800 106.800 109.357 -2.557 RESID 99 (G): CA 45.880 45.880 45.430 0.450 RESID 99 (G): H 7.730 7.730 7.914 -0.184 RESID 100 (N): N 117.650 117.650 118.658 -1.008 RESID 100 (N): HA 4.630 4.630 4.484 0.146 RESID 100 (N): CA 52.450 52.450 54.064 -1.614 RESID 100 (N): CB 38.950 38.950 38.686 0.264 RESID 100 (N): H 8.380 8.380 8.246 0.134 RESID 101 (E): N 118.040 118.040 124.166 -6.126 RESID 101 (E): HA 4.690 4.690 4.382 0.308 RESID 101 (E): CA 56.420 56.420 55.942 0.478 RESID 101 (E): CB 31.470 31.470 30.233 1.237 RESID 101 (E): H 8.650 8.650 8.559 0.091 RESID 102 (L): N 123.950 123.950 127.969 -4.019 RESID 102 (L): HA 5.080 5.080 5.124 -0.044 RESID 102 (L): CA 54.980 54.980 53.735 1.245 RESID 102 (L): CB 45.410 45.410 45.682 -0.272 RESID 102 (L): H 8.880 8.880 8.703 0.177 RESID 103 (N): N 121.950 121.950 123.399 -1.449 RESID 103 (N): HA 5.580 5.580 5.507 0.073 RESID 103 (N): CA 51.680 51.680 52.281 -0.601 RESID 103 (N): CB 41.720 41.720 41.757 -0.036 RESID 103 (N): H 8.440 8.440 8.575 -0.135 RESID 104 (T): N 115.340 115.340 117.601 -2.261 RESID 104 (T): HA 5.560 5.560 5.250 0.310 RESID 104 (T): CA 57.860 57.860 59.917 -2.057 RESID 104 (T): CB 69.970 69.970 70.889 -0.920 RESID 104 (T): H 8.990 8.990 8.978 0.012 RESID 105 (V): N 125.550 125.550 125.230 0.320 RESID 105 (V): HA 5.340 5.340 4.827 0.513 RESID 105 (V): CA 60.350 60.350 59.526 0.824 RESID 105 (V): CB 36.330 36.330 35.132 1.198 RESID 105 (V): H 8.080 8.080 8.334 -0.254 RESID 106 (R): N 123.070 123.070 124.816 -1.746 RESID 106 (R): HA 5.010 5.010 4.792 0.218 RESID 106 (R): CA 54.550 54.550 55.159 -0.609 RESID 106 (R): CB 34.020 34.020 32.385 1.635 RESID 106 (R): H 9.420 9.420 8.469 0.951 RESID 107 (E): N 118.990 118.990 123.160 -4.170 RESID 107 (E): HA 4.850 4.850 4.809 0.041 RESID 107 (E): CA 54.070 54.070 54.948 -0.878 RESID 107 (E): CB 33.990 33.990 34.907 -0.917 RESID 107 (E): H 8.530 8.530 8.596 -0.066 RESID 108 (I): N 122.850 122.850 122.093 0.757 RESID 108 (I): HA 4.740 4.740 4.420 0.320 RESID 108 (I): CA 58.550 58.550 59.878 -1.328 RESID 108 (I): CB 36.080 36.080 40.780 -4.700 RESID 108 (I): H 8.790 8.790 8.468 0.322 RESID 109 (I): N 128.170 128.170 124.270 3.900 RESID 109 (I): HA 4.170 4.170 4.671 -0.501 RESID 109 (I): CA 60.390 60.390 59.582 0.808 RESID 109 (I): CB 38.780 38.780 39.215 -0.435 RESID 109 (I): H 8.830 8.830 8.529 0.301 RESID 110 (G): N 117.990 117.990 116.768 1.222 RESID 110 (G): CA 47.160 47.160 47.006 0.154 RESID 110 (G): H 9.070 9.070 8.877 0.193 RESID 111 (D): N 122.420 122.420 126.301 -3.881 RESID 111 (D): HA 4.690 4.690 4.916 -0.226 RESID 111 (D): CA 53.830 53.830 53.595 0.235 RESID 111 (D): CB 41.200 41.200 41.607 -0.407 RESID 111 (D): H 8.680 8.680 8.457 0.223 RESID 112 (E): N 116.940 116.940 118.555 -1.615 RESID 112 (E): HA 5.060 5.060 4.855 0.205 RESID 112 (E): CA 54.960 54.960 55.294 -0.334 RESID 112 (E): CB 32.750 32.750 33.703 -0.953 RESID 112 (E): H 7.880 7.880 8.335 -0.455 RESID 113 (L): N 122.220 122.220 126.097 -3.877 RESID 113 (L): HA 4.300 4.300 4.084 0.216 RESID 113 (L): CA 53.740 53.740 54.573 -0.833 RESID 113 (L): CB 41.550 41.550 43.012 -1.462 RESID 113 (L): H 7.820 7.820 8.078 -0.258 RESID 114 (V): N 126.870 126.870 116.866 10.004 RESID 114 (V): HA 4.440 4.440 5.058 -0.618 RESID 114 (V): CA 61.630 61.630 59.377 2.253 RESID 114 (V): CB 32.880 32.880 35.420 -2.540 RESID 114 (V): H 9.260 9.260 8.773 0.487 RESID 115 (Q): N 128.730 128.730 123.539 5.191 RESID 115 (Q): HA 5.710 5.710 5.185 0.525 RESID 115 (Q): CA 52.880 52.880 54.544 -1.664 RESID 115 (Q): CB 29.350 29.350 32.992 -3.642 RESID 115 (Q): H 9.330 9.330 8.419 0.911 RESID 116 (T): N 119.280 119.280 123.360 -4.080 RESID 116 (T): HA 4.860 4.860 4.926 -0.066 RESID 116 (T): CA 60.640 60.640 61.456 -0.816 RESID 116 (T): CB 69.900 69.900 69.970 -0.070 RESID 116 (T): H 8.730 8.730 8.727 0.003 RESID 117 (Y): N 125.080 125.080 123.792 1.288 RESID 117 (Y): HA 5.130 5.130 5.215 -0.085 RESID 117 (Y): CA 54.280 54.280 56.306 -2.026 RESID 117 (Y): CB 42.420 42.420 40.977 1.443 RESID 117 (Y): H 9.340 9.340 9.572 -0.232 RESID 118 (V): N 118.870 118.870 122.333 -3.463 RESID 118 (V): HA 5.270 5.270 5.062 0.208 RESID 118 (V): CA 61.600 61.600 61.120 0.480 RESID 118 (V): CB 34.520 34.520 33.020 1.500 RESID 118 (V): H 9.110 9.110 9.446 -0.336 RESID 119 (Y): N 126.230 126.230 128.759 -2.529 RESID 119 (Y): HA 4.820 4.820 4.932 -0.112 RESID 119 (Y): CA 57.640 57.640 56.758 0.881 RESID 119 (Y): CB 43.290 43.290 41.275 2.015 RESID 119 (Y): H 9.000 9.000 9.419 -0.419 RESID 120 (E): N 124.300 124.300 127.710 -3.410 RESID 120 (E): HA 3.330 3.330 3.769 -0.439 RESID 120 (E): CA 55.590 55.590 56.843 -1.253 RESID 120 (E): CB 28.430 28.430 27.185 1.245 RESID 120 (E): H 9.490 9.490 9.219 0.271 RESID 121 (G): N 100.550 100.550 104.205 -3.655 RESID 121 (G): CA 45.060 45.060 45.249 -0.189 RESID 121 (G): H 8.320 8.320 8.692 -0.372 RESID 122 (V): N 122.020 122.020 123.962 -1.942 RESID 122 (V): HA 4.130 4.130 4.051 0.079 RESID 122 (V): CA 62.200 62.200 62.822 -0.622 RESID 122 (V): CB 32.490 32.490 32.344 0.145 RESID 122 (V): H 8.280 8.280 7.442 0.838 RESID 123 (E): N 125.550 125.550 129.724 -4.174 RESID 123 (E): HA 5.670 5.670 5.056 0.614 RESID 123 (E): CA 53.570 53.570 55.069 -1.499 RESID 123 (E): CB 32.600 32.600 30.960 1.640 RESID 123 (E): H 8.580 8.580 8.853 -0.273 RESID 124 (A): N 124.610 124.610 129.951 -5.341 RESID 124 (A): HA 5.030 5.030 4.952 0.078 RESID 124 (A): CA 50.150 50.150 50.593 -0.443 RESID 124 (A): CB 23.570 23.570 22.517 1.053 RESID 124 (A): H 9.170 9.170 9.217 -0.047 RESID 125 (K): N 114.180 114.180 117.926 -3.746 RESID 125 (K): HA 5.400 5.400 5.378 0.022 RESID 125 (K): CA 54.350 54.350 54.681 -0.331 RESID 125 (K): CB 37.640 37.640 36.234 1.406 RESID 125 (K): H 8.550 8.550 8.866 -0.316 RESID 126 (R): N 117.910 117.910 121.320 -3.410 RESID 126 (R): HA 4.680 4.680 4.721 -0.041 RESID 126 (R): CA 56.600 56.600 54.772 1.828 RESID 126 (R): CB 33.400 33.400 32.938 0.462 RESID 126 (R): H 9.050 9.050 8.185 0.865 RESID 127 (I): N 121.400 121.400 125.655 -4.255 RESID 127 (I): HA 4.920 4.920 4.514 0.406 RESID 127 (I): CA 60.960 60.960 60.154 0.806 RESID 127 (I): CB 39.800 39.800 38.921 0.879 RESID 127 (I): H 8.650 8.650 8.345 0.305 RESID 128 (F): N 125.030 125.030 127.265 -2.235 RESID 128 (F): HA 5.170 5.170 5.094 0.076 RESID 128 (F): CA 55.610 55.610 56.265 -0.655 RESID 128 (F): CB 42.680 42.680 40.842 1.838 RESID 128 (F): H 10.010 10.010 8.827 1.183 RESID 129 (K): N 117.030 117.030 122.512 -5.482 RESID 129 (K): HA 5.250 5.250 5.024 0.226 RESID 129 (K): CA 54.170 54.170 54.219 -0.049 RESID 129 (K): CB 36.400 36.400 36.293 0.107 RESID 129 (K): H 8.810 8.810 8.786 0.024 RESID 130 (K): N 121.620 121.620 124.112 -2.492 RESID 130 (K): HA 4.110 4.110 4.054 0.056 RESID 130 (K): CA 56.870 56.870 57.822 -0.952 RESID 130 (K): CB 32.660 32.660 32.004 0.656 RESID 130 (K): H 9.030 9.030 8.860 0.170 N HA C CA CB H RESID -3 (V): 2.651 -0.566 ----- -0.114 -1.964 -0.855 RESID -2 (G): 0.625 ----- ----- 0.506 ----- -0.485 RESID -1 (T): -2.994 0.025 ----- -0.245 -0.326 0.076 RESID 0 (Q): -3.788 -0.148 ----- -0.820 -1.109 -0.098 RESID 1 (A): -1.433 -0.342 ----- 1.070 -0.119 -0.405 RESID 2 (F): -6.587 -0.234 ----- -0.535 0.082 -0.035 RESID 3 (D): -2.552 -0.109 ----- -0.944 -0.318 -1.067 RESID 4 (S): 2.096 -0.565 ----- 1.778 -1.780 -0.323 RESID 5 (T): -4.021 -0.011 ----- 0.614 -0.549 0.002 RESID 6 (W): -0.622 -0.150 ----- 0.284 1.187 0.484 RESID 7 (K): 0.522 0.244 ----- -0.099 -0.003 0.543 RESID 8 (V): 3.439 -0.491 ----- -0.531 -0.109 0.351 RESID 9 (D): -2.708 -0.010 ----- 0.007 3.428 1.395 RESID 10 (R): -4.114 0.127 ----- -0.547 -1.387 -0.112 RESID 11 (S): -2.678 0.512 ----- -0.568 0.161 0.133 RESID 12 (E): 0.625 -0.018 ----- -1.244 -0.062 0.266 RESID 13 (N): -0.336 0.185 ----- -0.807 1.219 0.183 RESID 14 (Y): -1.387 0.318 ----- -2.175 1.527 -0.441 RESID 15 (D): 0.603 -0.088 ----- 0.332 1.123 -0.367 RESID 16 (K): -2.258 -0.097 ----- -0.524 -1.070 0.417 RESID 17 (F): -1.473 -0.188 ----- -0.469 1.358 0.159 RESID 18 (M): 0.119 -0.847 ----- 1.394 2.278 0.201 RESID 19 (E): -1.138 -0.226 ----- 0.011 0.038 0.339 RESID 20 (K): 1.803 0.006 ----- -1.816 -0.843 0.046 RESID 21 (M): -1.037 -0.589 ----- -2.245 -0.771 -0.021 RESID 22 (G): 1.070 ----- ----- 0.440 ----- 0.250 RESID 23 (V): -0.277 -0.382 ----- -0.342 -0.913 -0.329 RESID 24 (N): 2.160 -0.417 ----- 1.045 -0.759 0.421 RESID 25 (I): -1.986 -0.153 ----- 0.165 0.409 -0.059 RESID 26 (V): 1.255 -0.082 ----- -0.309 0.308 -0.361 RESID 27 (K): -2.101 0.036 ----- -0.217 0.960 0.134 RESID 28 (R): 0.815 -0.413 ----- 1.393 0.417 0.236 RESID 29 (K): -1.751 -0.350 ----- 0.866 -0.849 0.101 RESID 30 (L): 1.928 -0.486 ----- -0.330 0.762 -0.333 RESID 31 (A): -1.549 -0.256 ----- -0.202 0.710 0.652 RESID 32 (A): -4.466 -0.171 ----- -0.633 -1.213 -0.436 RESID 33 (H): -0.625 0.082 ----- -2.022 -1.612 -0.129 RESID 34 (D): -3.046 -0.648 ----- -1.054 -1.165 -1.054 RESID 35 (N): 1.151 -0.147 ----- -0.454 -0.358 0.323 RESID 36 (L): -4.762 -0.183 ----- 1.269 -0.262 -1.153 RESID 37 (K): -1.515 1.066 ----- -0.800 1.939 1.310 RESID 38 (L): -6.130 0.281 ----- -1.513 0.841 0.801 RESID 39 (T): -0.090 0.221 ----- 0.965 -0.356 0.935 RESID 40 (I): -0.034 0.264 ----- 1.009 1.343 -0.922 RESID 41 (T): 0.394 -0.584 ----- -0.520 -0.141 -0.139 RESID 42 (Q): 0.684 -0.213 ----- -0.022 -1.529 0.650 RESID 43 (E): 1.612 -0.216 ----- -1.516 0.419 0.703 RESID 44 (G): 2.070 ----- ----- 1.767 ----- 0.885 RESID 45 (N): 2.472 0.076 ----- -0.320 -1.036 0.020 RESID 46 (K): -1.959 -0.048 ----- -0.264 -0.049 0.382 RESID 47 (F): -2.079 -0.326 ----- -0.700 -0.611 0.568 RESID 48 (T): -8.139 -0.724 ----- 0.312 -0.670 -0.855 RESID 49 (V): 3.957 -0.672 ----- 1.435 -0.603 1.050 RESID 50 (K): -0.732 0.213 ----- -0.308 -1.852 0.920 RESID 51 (E): 0.490 -0.695 ----- 0.570 -1.895 0.848 RESID 52 (S): 0.902 0.566 ----- -1.083 -1.161 0.724 RESID 53 (S): 2.219 -0.276 ----- 0.164 1.894 0.433 RESID 54 (A): -4.512 -0.178 ----- -0.934 -0.465 0.609 RESID 55 (F): -4.845 -0.437 ----- 2.138 0.934 0.574 RESID 56 (R): -7.713 0.184 ----- -0.437 -1.612 0.070 RESID 57 (N): -2.673 0.657 ----- -0.476 -0.179 -0.150 RESID 58 (I): -0.973 0.116 ----- -0.361 1.230 0.532 RESID 59 (E): -0.639 0.354 ----- -0.525 0.594 0.112 RESID 60 (V): -0.837 -0.123 ----- -0.248 0.185 0.860 RESID 61 (V): -1.383 -0.139 ----- -0.788 -0.418 -0.013 RESID 62 (F): -7.549 -0.307 ----- -0.335 -1.784 -0.807 RESID 63 (E): -0.744 0.657 ----- -1.181 -1.466 1.082 RESID 64 (L): -2.048 0.299 ----- -0.260 -0.329 0.501 RESID 65 (G): -5.987 ----- ----- 0.702 ----- 0.522 RESID 66 (V): 0.315 0.001 ----- 0.967 0.326 0.016 RESID 67 (T): 4.971 -0.337 ----- 0.294 -0.537 0.416 RESID 68 (F): -2.577 0.050 ----- -0.256 0.107 1.326 RESID 69 (N): -4.776 0.599 ----- -1.432 0.548 -0.254 RESID 70 (Y): -7.142 -0.358 ----- -0.109 0.821 -0.282 RESID 71 (N): -0.762 -0.264 ----- -1.583 -1.385 -0.437 RESID 72 (L): -1.662 -0.739 ----- 0.197 -1.497 0.451 RESID 73 (A): -1.593 -0.545 ----- -0.657 -1.090 0.432 RESID 74 (D): -5.130 -0.320 ----- -2.447 -1.402 -1.575 RESID 75 (G): -0.761 ----- ----- -0.309 ----- 0.412 RESID 76 (T): 2.018 -0.582 ----- 1.568 -1.729 -0.181 RESID 77 (E): 2.673 -0.713 ----- 1.893 -0.453 0.175 RESID 78 (L): 1.193 0.243 ----- 0.199 1.934 0.193 RESID 79 (R): -4.151 0.412 ----- -1.253 2.100 0.243 RESID 80 (G): -0.124 ----- ----- 1.598 ----- 0.733 RESID 81 (T): -6.918 -0.127 ----- -3.452 1.236 -1.065 RESID 82 (W): -1.464 -0.297 ----- -1.060 0.584 0.093 RESID 83 (S): -0.930 -0.172 ----- -0.701 -0.632 -0.131 RESID 84 (L): -2.328 0.211 ----- -0.805 1.243 0.235 RESID 85 (E): 2.127 -0.128 ----- -0.726 -1.952 -0.194 RESID 86 (G): 0.447 ----- ----- 0.004 ----- 0.098 RESID 87 (N): 0.053 -0.132 ----- -0.385 -2.272 0.310 RESID 88 (K): -3.993 0.249 ----- -0.200 -1.249 -0.349 RESID 89 (L): -2.114 0.279 ----- -1.338 -0.969 -0.439 RESID 90 (I): -0.586 0.382 ----- 1.357 -0.518 0.519 RESID 91 (G): 7.315 ----- ----- 1.215 ----- 1.651 RESID 92 (K): 0.209 -0.707 ----- 0.569 -3.750 -0.412 RESID 93 (F): -0.116 0.044 ----- -1.382 0.056 -0.125 RESID 94 (K): -2.813 -0.602 ----- -0.163 0.682 0.562 RESID 95 (R): -2.595 0.406 ----- -1.646 0.296 0.385 RESID 96 (T): 0.946 -0.208 ----- -0.185 -0.966 -0.305 RESID 97 (D): -2.007 -0.231 ----- -0.606 -2.148 0.506 RESID 98 (N): -1.531 -0.124 ----- -1.455 -1.093 0.290 RESID 99 (G): -2.557 ----- ----- 0.450 ----- -0.184 RESID 100 (N): -1.008 0.146 ----- -1.614 0.264 0.134 RESID 101 (E): -6.126 0.308 ----- 0.478 1.237 0.091 RESID 102 (L): -4.019 -0.044 ----- 1.245 -0.272 0.177 RESID 103 (N): -1.449 0.073 ----- -0.601 -0.036 -0.135 RESID 104 (T): -2.261 0.310 ----- -2.057 -0.920 0.012 RESID 105 (V): 0.320 0.513 ----- 0.824 1.198 -0.254 RESID 106 (R): -1.746 0.218 ----- -0.609 1.635 0.951 RESID 107 (E): -4.170 0.041 ----- -0.878 -0.917 -0.066 RESID 108 (I): 0.757 0.320 ----- -1.328 -4.700 0.322 RESID 109 (I): 3.900 -0.501 ----- 0.808 -0.435 0.301 RESID 110 (G): 1.222 ----- ----- 0.154 ----- 0.193 RESID 111 (D): -3.881 -0.226 ----- 0.235 -0.407 0.223 RESID 112 (E): -1.615 0.205 ----- -0.334 -0.953 -0.455 RESID 113 (L): -3.877 0.216 ----- -0.833 -1.462 -0.258 RESID 114 (V): 10.004 -0.618 ----- 2.253 -2.540 0.487 RESID 115 (Q): 5.191 0.525 ----- -1.664 -3.642 0.911 RESID 116 (T): -4.080 -0.066 ----- -0.816 -0.070 0.003 RESID 117 (Y): 1.288 -0.085 ----- -2.026 1.443 -0.232 RESID 118 (V): -3.463 0.208 ----- 0.480 1.500 -0.336 RESID 119 (Y): -2.529 -0.112 ----- 0.881 2.015 -0.419 RESID 120 (E): -3.410 -0.439 ----- -1.253 1.245 0.271 RESID 121 (G): -3.655 ----- ----- -0.189 ----- -0.372 RESID 122 (V): -1.942 0.079 ----- -0.622 0.145 0.838 RESID 123 (E): -4.174 0.614 ----- -1.499 1.640 -0.273 RESID 124 (A): -5.341 0.078 ----- -0.443 1.053 -0.047 RESID 125 (K): -3.746 0.022 ----- -0.331 1.406 -0.316 RESID 126 (R): -3.410 -0.041 ----- 1.828 0.462 0.865 RESID 127 (I): -4.255 0.406 ----- 0.806 0.879 0.305 RESID 128 (F): -2.235 0.076 ----- -0.655 1.838 1.183 RESID 129 (K): -5.482 0.226 ----- -0.049 0.107 0.024 RESID 130 (K): -2.492 0.056 ----- -0.952 0.656 0.170 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 134 Average Difference: 1.333 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 146 Average Difference: 0.053 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 135 Average Difference: 0.235 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 124 Average Difference: 0.181 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 134 Average Difference: -0.136 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.039 -0.509 RESID -4 (H): CA 55.270 55.270 55.166 0.104 RESID -4 (H): CB 29.680 29.680 31.705 -2.025 RESID -3 (V): N 120.790 120.790 118.757 2.033 RESID -3 (V): HA 4.030 4.030 4.746 -0.716 RESID -3 (V): CA 61.940 61.940 62.379 -0.439 RESID -3 (V): CB 32.660 32.660 34.709 -2.049 RESID -3 (V): H 8.200 8.200 9.202 -1.002 RESID -2 (G): N 110.930 110.930 110.694 0.236 RESID -2 (G): CA 44.970 44.970 44.484 0.486 RESID -2 (G): H 8.450 8.450 8.983 -0.533 RESID -1 (T): N 111.340 111.340 114.298 -2.958 RESID -1 (T): HA 4.260 4.260 4.319 -0.059 RESID -1 (T): CA 61.690 61.690 62.479 -0.789 RESID -1 (T): CB 69.110 69.110 69.109 0.001 RESID -1 (T): H 8.060 8.060 8.135 -0.075 RESID 0 (Q): N 120.380 120.380 127.129 -6.749 RESID 0 (Q): HA 4.240 4.240 4.424 -0.184 RESID 0 (Q): CA 55.610 55.610 56.577 -0.966 RESID 0 (Q): CB 28.290 28.290 29.465 -1.175 RESID 0 (Q): H 8.380 8.380 8.609 -0.229 RESID 1 (A): N 121.240 121.240 121.823 -0.583 RESID 1 (A): HA 3.960 3.960 4.407 -0.447 RESID 1 (A): CA 53.590 53.590 53.145 0.445 RESID 1 (A): CB 18.970 18.970 19.558 -0.589 RESID 1 (A): H 8.200 8.200 8.539 -0.339 RESID 2 (F): N 111.160 111.160 117.954 -6.794 RESID 2 (F): HA 4.370 4.370 4.622 -0.252 RESID 2 (F): CA 59.050 59.050 59.191 -0.141 RESID 2 (F): CB 38.980 38.980 38.871 0.109 RESID 2 (F): H 8.270 8.270 8.287 -0.017 RESID 3 (D): N 117.400 117.400 118.368 -0.968 RESID 3 (D): HA 4.810 4.810 4.849 -0.039 RESID 3 (D): CA 54.350 54.350 54.692 -0.342 RESID 3 (D): CB 39.090 39.090 38.817 0.273 RESID 3 (D): H 7.520 7.520 8.494 -0.974 RESID 4 (S): N 119.700 119.700 117.000 2.700 RESID 4 (S): HA 4.130 4.130 4.591 -0.461 RESID 4 (S): CA 59.050 59.050 57.562 1.488 RESID 4 (S): CB 64.900 64.900 66.047 -1.147 RESID 4 (S): H 8.190 8.190 8.674 -0.484 RESID 5 (T): N 114.600 114.600 117.980 -3.380 RESID 5 (T): HA 5.030 5.030 4.942 0.088 RESID 5 (T): CA 63.030 63.030 62.228 0.802 RESID 5 (T): CB 68.850 68.850 69.242 -0.392 RESID 5 (T): H 8.020 8.020 8.030 -0.010 RESID 6 (W): N 127.380 127.380 127.927 -0.547 RESID 6 (W): HA 5.180 5.180 5.222 -0.042 RESID 6 (W): CA 54.830 54.830 54.604 0.226 RESID 6 (W): CB 31.900 31.900 30.956 0.944 RESID 6 (W): H 9.460 9.460 9.262 0.198 RESID 7 (K): N 121.790 121.790 120.365 1.425 RESID 7 (K): HA 5.380 5.380 4.993 0.387 RESID 7 (K): CA 54.160 54.160 54.203 -0.043 RESID 7 (K): CB 35.590 35.590 35.521 0.069 RESID 7 (K): H 9.880 9.880 9.443 0.437 RESID 8 (V): N 126.780 126.780 121.439 5.341 RESID 8 (V): HA 3.250 3.250 3.894 -0.644 RESID 8 (V): CA 64.100 64.100 64.170 -0.070 RESID 8 (V): CB 31.270 31.270 30.560 0.710 RESID 8 (V): H 8.780 8.780 8.184 0.596 RESID 9 (D): N 126.350 126.350 128.975 -2.625 RESID 9 (D): HA 4.860 4.860 4.800 0.060 RESID 9 (D): CA 55.110 55.110 55.589 -0.479 RESID 9 (D): CB 46.430 46.430 42.745 3.685 RESID 9 (D): H 9.700 9.700 8.236 1.464 RESID 10 (R): N 111.230 111.230 115.529 -4.299 RESID 10 (R): HA 4.670 4.670 4.509 0.161 RESID 10 (R): CA 54.690 54.690 55.157 -0.467 RESID 10 (R): CB 30.910 30.910 31.920 -1.010 RESID 10 (R): H 7.720 7.720 7.731 -0.011 RESID 11 (S): N 111.880 111.880 115.056 -3.176 RESID 11 (S): HA 5.230 5.230 4.803 0.427 RESID 11 (S): CA 56.980 56.980 57.265 -0.285 RESID 11 (S): CB 65.870 65.870 66.286 -0.416 RESID 11 (S): H 8.540 8.540 8.345 0.195 RESID 12 (E): N 121.140 121.140 119.563 1.577 RESID 12 (E): HA 4.660 4.660 4.623 0.037 RESID 12 (E): CA 55.040 55.040 56.394 -1.354 RESID 12 (E): CB 32.660 32.660 33.585 -0.925 RESID 12 (E): H 9.420 9.420 8.707 0.713 RESID 13 (N): N 120.670 120.670 120.889 -0.219 RESID 13 (N): HA 4.650 4.650 4.535 0.115 RESID 13 (N): CA 53.830 53.830 54.660 -0.830 RESID 13 (N): CB 39.450 39.450 38.172 1.278 RESID 13 (N): H 9.290 9.290 9.076 0.214 RESID 14 (Y): N 117.970 117.970 119.599 -1.629 RESID 14 (Y): HA 4.400 4.400 4.132 0.268 RESID 14 (Y): CA 58.900 58.900 60.717 -1.817 RESID 14 (Y): CB 39.340 39.340 37.754 1.586 RESID 14 (Y): H 8.290 8.290 8.691 -0.401 RESID 15 (D): N 117.230 117.230 115.515 1.715 RESID 15 (D): HA 4.060 4.060 4.162 -0.102 RESID 15 (D): CA 58.180 58.180 57.611 0.569 RESID 15 (D): CB 40.730 40.730 39.724 1.006 RESID 15 (D): H 8.510 8.510 8.713 -0.203 RESID 16 (K): N 117.610 117.610 119.424 -1.814 RESID 16 (K): HA 3.970 3.970 4.125 -0.155 RESID 16 (K): CA 57.930 57.930 58.557 -0.627 RESID 16 (K): CB 31.300 31.300 32.587 -1.287 RESID 16 (K): H 7.980 7.980 7.685 0.295 RESID 17 (F): N 119.270 119.270 120.456 -1.186 RESID 17 (F): HA 3.910 3.910 4.161 -0.251 RESID 17 (F): CA 61.490 61.490 61.659 -0.169 RESID 17 (F): CB 40.370 40.370 39.146 1.224 RESID 17 (F): H 7.670 7.670 7.444 0.226 RESID 18 (M): N 116.410 116.410 116.020 0.390 RESID 18 (M): HA 3.180 3.180 3.922 -0.742 RESID 18 (M): CA 60.020 60.020 59.035 0.986 RESID 18 (M): CB 34.520 34.520 32.083 2.437 RESID 18 (M): H 8.170 8.170 7.866 0.304 RESID 19 (E): N 118.730 118.730 119.442 -0.712 RESID 19 (E): HA 3.730 3.730 4.004 -0.274 RESID 19 (E): CA 59.340 59.340 58.988 0.352 RESID 19 (E): CB 29.320 29.320 29.090 0.230 RESID 19 (E): H 8.430 8.430 7.882 0.548 RESID 20 (K): N 121.570 121.570 119.612 1.958 RESID 20 (K): HA 4.020 4.020 4.059 -0.039 RESID 20 (K): CA 56.920 56.920 58.713 -1.793 RESID 20 (K): CB 31.510 31.510 32.396 -0.886 RESID 20 (K): H 7.960 7.960 7.918 0.042 RESID 21 (M): N 113.100 113.100 116.012 -2.912 RESID 21 (M): HA 3.590 3.590 4.239 -0.649 RESID 21 (M): CA 55.600 55.600 56.578 -0.978 RESID 21 (M): CB 32.600 32.600 33.173 -0.573 RESID 21 (M): H 7.430 7.430 7.521 -0.091 RESID 22 (G): N 106.070 106.070 106.026 0.044 RESID 22 (G): CA 45.070 45.070 44.526 0.544 RESID 22 (G): H 7.640 7.640 7.555 0.085 RESID 23 (V): N 119.820 119.820 120.363 -0.543 RESID 23 (V): HA 3.600 3.600 3.922 -0.322 RESID 23 (V): CA 62.180 62.180 62.846 -0.666 RESID 23 (V): CB 31.880 31.880 32.224 -0.344 RESID 23 (V): H 7.360 7.360 7.451 -0.091 RESID 24 (N): N 126.540 126.540 124.642 1.898 RESID 24 (N): HA 4.320 4.320 4.666 -0.346 RESID 24 (N): CA 53.870 53.870 53.037 0.833 RESID 24 (N): CB 39.540 39.540 40.152 -0.612 RESID 24 (N): H 8.870 8.870 8.300 0.570 RESID 25 (I): N 121.160 121.160 122.470 -1.310 RESID 25 (I): HA 3.640 3.640 3.751 -0.111 RESID 25 (I): CA 64.570 64.570 64.676 -0.106 RESID 25 (I): CB 38.480 38.480 38.188 0.292 RESID 25 (I): H 8.540 8.540 8.592 -0.052 RESID 26 (V): N 119.560 119.560 118.801 0.759 RESID 26 (V): HA 3.620 3.620 3.857 -0.237 RESID 26 (V): CA 65.850 65.850 65.973 -0.123 RESID 26 (V): CB 31.490 31.490 30.413 1.077 RESID 26 (V): H 7.520 7.520 7.924 -0.404 RESID 27 (K): N 117.100 117.100 119.604 -2.504 RESID 27 (K): HA 4.070 4.070 4.052 0.018 RESID 27 (K): CA 58.180 58.180 58.870 -0.690 RESID 27 (K): CB 32.350 32.350 31.621 0.729 RESID 27 (K): H 7.610 7.610 8.220 -0.610 RESID 28 (R): N 117.290 117.290 118.463 -1.173 RESID 28 (R): HA 3.800 3.800 4.171 -0.371 RESID 28 (R): CA 59.510 59.510 58.712 0.798 RESID 28 (R): CB 30.540 30.540 30.138 0.402 RESID 28 (R): H 8.490 8.490 8.441 0.049 RESID 29 (K): N 117.320 117.320 119.845 -2.525 RESID 29 (K): HA 3.990 3.990 4.193 -0.203 RESID 29 (K): CA 59.170 59.170 59.948 -0.778 RESID 29 (K): CB 31.870 31.870 32.497 -0.627 RESID 29 (K): H 7.690 7.690 7.514 0.176 RESID 30 (L): N 117.730 117.730 115.163 2.567 RESID 30 (L): HA 4.020 4.020 4.519 -0.499 RESID 30 (L): CA 56.650 56.650 56.829 -0.179 RESID 30 (L): CB 41.920 41.920 41.212 0.708 RESID 30 (L): H 7.150 7.150 7.443 -0.293 RESID 31 (A): N 119.060 119.060 120.128 -1.068 RESID 31 (A): HA 4.110 4.110 4.429 -0.319 RESID 31 (A): CA 54.360 54.360 54.451 -0.091 RESID 31 (A): CB 19.580 19.580 18.906 0.674 RESID 31 (A): H 8.550 8.550 7.771 0.779 RESID 32 (A): N 114.400 114.400 118.984 -4.584 RESID 32 (A): HA 4.100 4.100 4.381 -0.281 RESID 32 (A): CA 53.060 53.060 53.358 -0.298 RESID 32 (A): CB 18.400 18.400 19.716 -1.316 RESID 32 (A): H 7.310 7.310 7.455 -0.145 RESID 33 (H): N 115.590 115.590 117.062 -1.472 RESID 33 (H): HA 4.940 4.940 4.850 0.090 RESID 33 (H): CA 53.230 53.230 55.626 -2.396 RESID 33 (H): CB 28.000 28.000 29.398 -1.398 RESID 33 (H): H 7.590 7.590 7.673 -0.083 RESID 34 (D): N 116.060 116.060 119.268 -3.208 RESID 34 (D): HA 3.930 3.930 4.599 -0.669 RESID 34 (D): CA 54.270 54.270 55.430 -1.160 RESID 34 (D): CB 40.560 40.560 41.627 -1.067 RESID 34 (D): H 7.210 7.210 8.358 -1.148 RESID 35 (N): N 116.630 116.630 116.527 0.103 RESID 35 (N): HA 4.180 4.180 4.363 -0.183 RESID 35 (N): CA 53.220 53.220 53.647 -0.426 RESID 35 (N): CB 37.190 37.190 37.536 -0.346 RESID 35 (N): H 8.940 8.940 8.580 0.360 RESID 36 (L): N 117.170 117.170 122.014 -4.844 RESID 36 (L): HA 4.280 4.280 4.517 -0.237 RESID 36 (L): CA 56.760 56.760 55.373 1.387 RESID 36 (L): CB 42.220 42.220 42.448 -0.228 RESID 36 (L): H 6.810 6.810 7.857 -1.047 RESID 37 (K): N 126.000 126.000 127.558 -1.558 RESID 37 (K): HA 5.570 5.570 4.490 1.080 RESID 37 (K): CA 54.510 54.510 55.551 -1.041 RESID 37 (K): CB 35.780 35.780 33.630 2.150 RESID 37 (K): H 9.400 9.400 8.177 1.223 RESID 38 (L): N 121.140 121.140 127.991 -6.851 RESID 38 (L): HA 5.530 5.530 5.161 0.369 RESID 38 (L): CA 52.080 52.080 53.779 -1.698 RESID 38 (L): CB 46.180 46.180 44.727 1.453 RESID 38 (L): H 9.290 9.290 8.883 0.407 RESID 39 (T): N 119.420 119.420 119.790 -0.370 RESID 39 (T): HA 5.210 5.210 5.008 0.202 RESID 39 (T): CA 62.310 62.310 61.727 0.583 RESID 39 (T): CB 69.740 69.740 70.860 -1.120 RESID 39 (T): H 9.120 9.120 8.170 0.950 RESID 40 (I): N 127.450 127.450 126.849 0.601 RESID 40 (I): HA 4.850 4.850 4.648 0.202 RESID 40 (I): CA 60.870 60.870 59.142 1.728 RESID 40 (I): CB 39.530 39.530 38.344 1.186 RESID 40 (I): H 8.510 8.510 9.467 -0.957 RESID 41 (T): N 119.150 119.150 120.451 -1.301 RESID 41 (T): HA 4.420 4.420 4.636 -0.216 RESID 41 (T): CA 60.460 60.460 61.344 -0.884 RESID 41 (T): CB 71.140 71.140 71.638 -0.497 RESID 41 (T): H 8.600 8.600 8.886 -0.286 RESID 42 (Q): N 125.710 125.710 124.072 1.638 RESID 42 (Q): HA 4.150 4.150 4.357 -0.207 RESID 42 (Q): CA 54.000 54.000 54.331 -0.331 RESID 42 (Q): CB 29.920 29.920 31.369 -1.449 RESID 42 (Q): H 9.100 9.100 8.137 0.963 RESID 43 (E): N 126.630 126.630 124.778 1.852 RESID 43 (E): HA 4.310 4.310 4.600 -0.290 RESID 43 (E): CA 54.320 54.320 55.503 -1.183 RESID 43 (E): CB 30.850 30.850 30.306 0.544 RESID 43 (E): H 8.780 8.780 8.183 0.597 RESID 44 (G): N 116.100 116.100 115.154 0.946 RESID 44 (G): CA 47.090 47.090 45.440 1.650 RESID 44 (G): H 8.990 8.990 8.330 0.660 RESID 45 (N): N 123.630 123.630 120.736 2.894 RESID 45 (N): HA 4.750 4.750 4.670 0.080 RESID 45 (N): CA 52.670 52.670 52.961 -0.291 RESID 45 (N): CB 38.590 38.590 39.800 -1.210 RESID 45 (N): H 8.740 8.740 8.728 0.012 RESID 46 (K): N 119.030 119.030 121.060 -2.030 RESID 46 (K): HA 4.850 4.850 4.773 0.077 RESID 46 (K): CA 54.960 54.960 55.248 -0.288 RESID 46 (K): CB 34.080 34.080 33.904 0.177 RESID 46 (K): H 7.840 7.840 7.464 0.376 RESID 47 (F): N 125.000 125.000 127.615 -2.615 RESID 47 (F): HA 4.660 4.660 4.887 -0.227 RESID 47 (F): CA 55.930 55.930 56.683 -0.753 RESID 47 (F): CB 42.540 42.540 42.973 -0.433 RESID 47 (F): H 9.120 9.120 8.366 0.754 RESID 48 (T): N 113.720 113.720 121.951 -8.231 RESID 48 (T): HA 4.730 4.730 5.373 -0.643 RESID 48 (T): CA 61.700 61.700 61.477 0.223 RESID 48 (T): CB 69.690 69.690 70.026 -0.336 RESID 48 (T): H 8.330 8.330 9.265 -0.935 RESID 49 (V): N 126.120 126.120 120.154 5.966 RESID 49 (V): HA 4.680 4.680 5.278 -0.598 RESID 49 (V): CA 60.930 60.930 59.036 1.894 RESID 49 (V): CB 34.310 34.310 35.022 -0.712 RESID 49 (V): H 9.590 9.590 8.903 0.687 RESID 50 (K): N 125.610 125.610 124.101 1.509 RESID 50 (K): HA 4.860 4.860 4.638 0.222 RESID 50 (K): CA 55.140 55.140 54.458 0.682 RESID 50 (K): CB 32.410 32.410 34.599 -2.189 RESID 50 (K): H 9.130 9.130 8.263 0.867 RESID 51 (E): N 128.610 128.610 127.137 1.473 RESID 51 (E): HA 4.890 4.890 5.253 -0.363 RESID 51 (E): CA 55.130 55.130 55.137 -0.007 RESID 51 (E): CB 31.680 31.680 32.531 -0.851 RESID 51 (E): H 9.040 9.040 8.073 0.967 RESID 52 (S): N 120.190 120.190 121.775 -1.585 RESID 52 (S): HA 5.480 5.480 4.854 0.626 RESID 52 (S): CA 56.040 56.040 57.290 -1.250 RESID 52 (S): CB 64.850 64.850 64.714 0.136 RESID 52 (S): H 8.980 8.980 8.355 0.625 RESID 53 (S): N 119.490 119.490 120.126 -0.636 RESID 53 (S): HA 4.930 4.930 4.989 -0.059 RESID 53 (S): CA 56.570 56.570 56.403 0.167 RESID 53 (S): CB 68.030 68.030 65.460 2.570 RESID 53 (S): H 9.110 9.110 8.766 0.344 RESID 54 (A): N 117.940 117.940 123.217 -5.277 RESID 54 (A): HA 4.010 4.010 4.200 -0.190 RESID 54 (A): CA 53.400 53.400 54.317 -0.917 RESID 54 (A): CB 18.670 18.670 19.019 -0.349 RESID 54 (A): H 9.160 9.160 8.587 0.573 RESID 55 (F): N 109.930 109.930 115.739 -5.809 RESID 55 (F): HA 4.400 4.400 4.661 -0.261 RESID 55 (F): CA 59.280 59.280 57.369 1.911 RESID 55 (F): CB 40.640 40.640 39.041 1.599 RESID 55 (F): H 8.090 8.090 7.654 0.436 RESID 56 (R): N 110.650 110.650 116.638 -5.988 RESID 56 (R): HA 4.620 4.620 4.312 0.308 RESID 56 (R): CA 55.290 55.290 55.431 -0.141 RESID 56 (R): CB 30.110 30.110 32.027 -1.917 RESID 56 (R): H 7.410 7.410 7.288 0.122 RESID 57 (N): N 116.560 116.560 119.726 -3.166 RESID 57 (N): HA 5.880 5.880 5.427 0.453 RESID 57 (N): CA 52.510 52.510 53.373 -0.863 RESID 57 (N): CB 40.590 40.590 40.643 -0.053 RESID 57 (N): H 8.400 8.400 8.508 -0.108 RESID 58 (I): N 115.310 115.310 119.756 -4.446 RESID 58 (I): HA 4.840 4.840 4.680 0.160 RESID 58 (I): CA 59.420 59.420 59.993 -0.574 RESID 58 (I): CB 43.320 43.320 42.552 0.768 RESID 58 (I): H 8.930 8.930 8.306 0.624 RESID 59 (E): N 121.660 121.660 124.559 -2.899 RESID 59 (E): HA 5.270 5.270 5.128 0.142 RESID 59 (E): CA 54.740 54.740 54.916 -0.176 RESID 59 (E): CB 32.490 32.490 31.514 0.976 RESID 59 (E): H 8.520 8.520 8.411 0.109 RESID 60 (V): N 126.240 126.240 123.017 3.223 RESID 60 (V): HA 4.380 4.380 4.511 -0.131 RESID 60 (V): CA 60.910 60.910 61.232 -0.322 RESID 60 (V): CB 34.970 34.970 35.036 -0.066 RESID 60 (V): H 9.410 9.410 8.570 0.840 RESID 61 (V): N 123.830 123.830 125.743 -1.913 RESID 61 (V): HA 5.080 5.080 5.302 -0.222 RESID 61 (V): CA 59.630 59.630 59.645 -0.015 RESID 61 (V): CB 34.130 34.130 33.613 0.517 RESID 61 (V): H 8.150 8.150 8.274 -0.124 RESID 62 (F): N 120.290 120.290 128.056 -7.766 RESID 62 (F): HA 4.810 4.810 5.381 -0.571 RESID 62 (F): CA 54.990 54.990 55.618 -0.628 RESID 62 (F): CB 41.030 41.030 42.643 -1.613 RESID 62 (F): H 8.460 8.460 9.432 -0.972 RESID 63 (E): N 118.730 118.730 119.304 -0.574 RESID 63 (E): HA 5.280 5.280 4.484 0.796 RESID 63 (E): CA 52.970 52.970 54.257 -1.287 RESID 63 (E): CB 32.210 32.210 34.048 -1.838 RESID 63 (E): H 9.550 9.550 8.771 0.779 RESID 64 (L): N 123.330 123.330 125.457 -2.127 RESID 64 (L): HA 4.440 4.440 4.356 0.084 RESID 64 (L): CA 56.010 56.010 56.316 -0.306 RESID 64 (L): CB 41.010 41.010 41.180 -0.170 RESID 64 (L): H 8.820 8.820 8.405 0.415 RESID 65 (G): N 107.110 107.110 112.839 -5.729 RESID 65 (G): CA 45.720 45.720 45.041 0.679 RESID 65 (G): H 9.290 9.290 8.696 0.594 RESID 66 (V): N 120.770 120.770 121.023 -0.253 RESID 66 (V): HA 4.310 4.310 4.276 0.034 RESID 66 (V): CA 61.880 61.880 61.090 0.790 RESID 66 (V): CB 32.490 32.490 31.945 0.545 RESID 66 (V): H 7.930 7.930 7.919 0.011 RESID 67 (T): N 128.110 128.110 123.317 4.793 RESID 67 (T): HA 4.260 4.260 4.360 -0.100 RESID 67 (T): CA 63.800 63.800 63.554 0.246 RESID 67 (T): CB 68.540 68.540 69.209 -0.669 RESID 67 (T): H 8.740 8.740 8.425 0.315 RESID 68 (F): N 124.070 124.070 125.667 -1.597 RESID 68 (F): HA 5.060 5.060 5.050 0.010 RESID 68 (F): CA 55.500 55.500 55.311 0.189 RESID 68 (F): CB 41.700 41.700 40.668 1.032 RESID 68 (F): H 9.510 9.510 7.580 1.930 RESID 69 (N): N 114.950 114.950 117.901 -2.951 RESID 69 (N): HA 5.590 5.590 5.402 0.188 RESID 69 (N): CA 51.210 51.210 52.379 -1.169 RESID 69 (N): CB 40.310 40.310 40.749 -0.439 RESID 69 (N): H 8.380 8.380 8.617 -0.237 RESID 70 (Y): N 121.350 121.350 127.195 -5.845 RESID 70 (Y): HA 4.580 4.580 4.963 -0.383 RESID 70 (Y): CA 57.050 57.050 57.279 -0.229 RESID 70 (Y): CB 42.920 42.920 42.684 0.236 RESID 70 (Y): H 8.840 8.840 9.318 -0.478 RESID 71 (N): N 122.380 122.380 123.277 -0.897 RESID 71 (N): HA 5.300 5.300 5.280 0.020 RESID 71 (N): CA 50.690 50.690 52.032 -1.342 RESID 71 (N): CB 39.710 39.710 41.100 -1.390 RESID 71 (N): H 7.700 7.700 8.091 -0.391 RESID 72 (L): N 119.670 119.670 121.264 -1.594 RESID 72 (L): HA 3.920 3.920 4.460 -0.540 RESID 72 (L): CA 53.870 53.870 53.635 0.235 RESID 72 (L): CB 42.430 42.430 43.463 -1.033 RESID 72 (L): H 8.940 8.940 7.890 1.050 RESID 73 (A): N 119.960 119.960 120.859 -0.899 RESID 73 (A): HA 3.650 3.650 4.269 -0.619 RESID 73 (A): CA 53.880 53.880 53.822 0.058 RESID 73 (A): CB 17.180 17.180 18.582 -1.402 RESID 73 (A): H 8.990 8.990 8.445 0.545 RESID 74 (D): N 111.540 111.540 117.966 -6.426 RESID 74 (D): HA 4.260 4.260 4.641 -0.381 RESID 74 (D): CA 52.380 52.380 54.326 -1.946 RESID 74 (D): CB 39.780 39.780 41.656 -1.876 RESID 74 (D): H 7.020 7.020 8.182 -1.162 RESID 75 (G): N 107.000 107.000 107.454 -0.454 RESID 75 (G): CA 44.450 44.450 44.779 -0.329 RESID 75 (G): H 7.840 7.840 7.852 -0.012 RESID 76 (T): N 117.960 117.960 118.715 -0.755 RESID 76 (T): HA 3.650 3.650 4.273 -0.623 RESID 76 (T): CA 64.550 64.550 63.200 1.350 RESID 76 (T): CB 67.610 67.610 69.314 -1.704 RESID 76 (T): H 7.680 7.680 7.932 -0.252 RESID 77 (E): N 128.000 128.000 125.997 2.003 RESID 77 (E): HA 4.560 4.560 5.198 -0.638 RESID 77 (E): CA 56.570 56.570 54.715 1.855 RESID 77 (E): CB 31.150 31.150 31.480 -0.330 RESID 77 (E): H 8.640 8.640 8.426 0.214 RESID 78 (L): N 123.760 123.760 122.916 0.844 RESID 78 (L): HA 5.250 5.250 4.996 0.254 RESID 78 (L): CA 52.490 52.490 52.514 -0.024 RESID 78 (L): CB 46.070 46.070 44.396 1.674 RESID 78 (L): H 9.220 9.220 9.148 0.072 RESID 79 (R): N 117.190 117.190 119.818 -2.628 RESID 79 (R): HA 5.320 5.320 5.289 0.031 RESID 79 (R): CA 54.120 54.120 55.105 -0.985 RESID 79 (R): CB 33.520 33.520 32.904 0.616 RESID 79 (R): H 8.410 8.410 8.144 0.266 RESID 80 (G): N 113.350 113.350 113.403 -0.053 RESID 80 (G): CA 46.620 46.620 45.223 1.397 RESID 80 (G): H 8.820 8.820 8.258 0.562 RESID 81 (T): N 104.250 104.250 110.564 -6.314 RESID 81 (T): HA 4.510 4.510 4.278 0.232 RESID 81 (T): CA 58.690 58.690 61.133 -2.443 RESID 81 (T): CB 72.560 72.560 70.508 2.052 RESID 81 (T): H 6.710 6.710 7.845 -1.135 RESID 82 (W): N 118.870 118.870 120.651 -1.781 RESID 82 (W): HA 5.270 5.270 5.448 -0.178 RESID 82 (W): CA 55.490 55.490 56.123 -0.633 RESID 82 (W): CB 33.880 33.880 32.876 1.004 RESID 82 (W): H 9.080 9.080 8.840 0.240 RESID 83 (S): N 113.700 113.700 115.765 -2.065 RESID 83 (S): HA 4.700 4.700 4.803 -0.103 RESID 83 (S): CA 57.220 57.220 58.133 -0.913 RESID 83 (S): CB 65.420 65.420 65.692 -0.272 RESID 83 (S): H 9.010 9.010 9.169 -0.159 RESID 84 (L): N 124.080 124.080 127.838 -3.758 RESID 84 (L): HA 5.120 5.120 4.735 0.385 RESID 84 (L): CA 54.090 54.090 55.257 -1.167 RESID 84 (L): CB 44.690 44.690 43.100 1.590 RESID 84 (L): H 8.900 8.900 8.605 0.295 RESID 85 (E): N 126.190 126.190 125.815 0.375 RESID 85 (E): HA 4.540 4.540 4.679 -0.139 RESID 85 (E): CA 54.770 54.770 55.333 -0.563 RESID 85 (E): CB 30.930 30.930 32.845 -1.915 RESID 85 (E): H 8.920 8.920 9.122 -0.202 RESID 86 (G): N 115.800 115.800 115.216 0.584 RESID 86 (G): CA 47.380 47.380 47.335 0.045 RESID 86 (G): H 9.010 9.010 8.913 0.097 RESID 87 (N): N 121.240 121.240 121.117 0.123 RESID 87 (N): HA 4.760 4.760 4.872 -0.112 RESID 87 (N): CA 52.420 52.420 52.831 -0.411 RESID 87 (N): CB 38.530 38.530 40.427 -1.897 RESID 87 (N): H 8.710 8.710 8.642 0.068 RESID 88 (K): N 116.790 116.790 120.219 -3.429 RESID 88 (K): HA 4.920 4.920 4.673 0.247 RESID 88 (K): CA 55.180 55.180 55.693 -0.513 RESID 88 (K): CB 35.580 35.580 37.077 -1.497 RESID 88 (K): H 7.950 7.950 8.062 -0.112 RESID 89 (L): N 121.450 121.450 121.833 -0.383 RESID 89 (L): HA 4.920 4.920 4.593 0.327 RESID 89 (L): CA 52.930 52.930 54.243 -1.313 RESID 89 (L): CB 43.690 43.690 44.160 -0.470 RESID 89 (L): H 8.420 8.420 8.809 -0.389 RESID 90 (I): N 123.300 123.300 124.358 -1.058 RESID 90 (I): HA 4.590 4.590 4.264 0.326 RESID 90 (I): CA 59.410 59.410 58.222 1.188 RESID 90 (I): CB 38.110 38.110 38.309 -0.199 RESID 90 (I): H 9.560 9.560 8.811 0.749 RESID 91 (G): N 120.120 120.120 114.382 5.738 RESID 91 (G): CA 44.470 44.470 42.761 1.710 RESID 91 (G): H 9.740 9.740 8.549 1.191 RESID 92 (K): N 126.120 126.120 125.832 0.288 RESID 92 (K): HA 4.680 4.680 5.136 -0.456 RESID 92 (K): CA 55.060 55.060 54.614 0.446 RESID 92 (K): CB 33.350 33.350 37.023 -3.673 RESID 92 (K): H 7.720 7.720 8.180 -0.460 RESID 93 (F): N 120.950 120.950 120.818 0.132 RESID 93 (F): HA 4.990 4.990 4.773 0.217 RESID 93 (F): CA 55.450 55.450 57.123 -1.673 RESID 93 (F): CB 43.650 43.650 43.566 0.084 RESID 93 (F): H 8.290 8.290 8.159 0.131 RESID 94 (K): N 118.490 118.490 121.153 -2.663 RESID 94 (K): HA 4.980 4.980 5.514 -0.534 RESID 94 (K): CA 54.660 54.660 54.788 -0.128 RESID 94 (K): CB 36.030 36.030 36.489 -0.459 RESID 94 (K): H 8.770 8.770 8.166 0.604 RESID 95 (R): N 121.240 121.240 123.199 -1.959 RESID 95 (R): HA 4.710 4.710 4.340 0.370 RESID 95 (R): CA 55.870 55.870 57.477 -1.607 RESID 95 (R): CB 31.260 31.260 30.811 0.449 RESID 95 (R): H 8.660 8.660 8.254 0.406 RESID 96 (T): N 115.940 115.940 116.683 -0.743 RESID 96 (T): HA 4.000 4.000 4.181 -0.181 RESID 96 (T): CA 63.560 63.560 64.707 -1.147 RESID 96 (T): CB 67.770 67.770 69.091 -1.321 RESID 96 (T): H 8.430 8.430 8.833 -0.403 RESID 97 (D): N 119.670 119.670 121.838 -2.168 RESID 97 (D): HA 4.230 4.230 4.463 -0.233 RESID 97 (D): CA 55.520 55.520 56.485 -0.965 RESID 97 (D): CB 38.360 38.360 40.692 -2.332 RESID 97 (D): H 9.000 9.000 8.482 0.518 RESID 98 (N): N 114.990 114.990 116.215 -1.225 RESID 98 (N): HA 4.680 4.680 4.769 -0.089 RESID 98 (N): CA 51.220 51.220 53.296 -2.076 RESID 98 (N): CB 38.980 38.980 39.718 -0.738 RESID 98 (N): H 8.580 8.580 8.509 0.071 RESID 99 (G): N 106.800 106.800 108.168 -1.368 RESID 99 (G): CA 45.880 45.880 44.812 1.068 RESID 99 (G): H 7.730 7.730 8.304 -0.574 RESID 100 (N): N 117.650 117.650 118.424 -0.774 RESID 100 (N): HA 4.630 4.630 4.554 0.076 RESID 100 (N): CA 52.450 52.450 53.406 -0.956 RESID 100 (N): CB 38.950 38.950 38.976 -0.026 RESID 100 (N): H 8.380 8.380 8.258 0.122 RESID 101 (E): N 118.040 118.040 122.766 -4.726 RESID 101 (E): HA 4.690 4.690 4.346 0.344 RESID 101 (E): CA 56.420 56.420 56.199 0.221 RESID 101 (E): CB 31.470 31.470 30.334 1.136 RESID 101 (E): H 8.650 8.650 8.512 0.138 RESID 102 (L): N 123.950 123.950 127.759 -3.809 RESID 102 (L): HA 5.080 5.080 5.143 -0.063 RESID 102 (L): CA 54.980 54.980 53.693 1.287 RESID 102 (L): CB 45.410 45.410 45.860 -0.450 RESID 102 (L): H 8.880 8.880 7.989 0.891 RESID 103 (N): N 121.950 121.950 123.340 -1.390 RESID 103 (N): HA 5.580 5.580 5.353 0.227 RESID 103 (N): CA 51.680 51.680 52.312 -0.632 RESID 103 (N): CB 41.720 41.720 41.459 0.262 RESID 103 (N): H 8.440 8.440 8.535 -0.095 RESID 104 (T): N 115.340 115.340 117.523 -2.183 RESID 104 (T): HA 5.560 5.560 5.284 0.276 RESID 104 (T): CA 57.860 57.860 59.698 -1.838 RESID 104 (T): CB 69.970 69.970 70.707 -0.737 RESID 104 (T): H 8.990 8.990 8.928 0.062 RESID 105 (V): N 125.550 125.550 125.293 0.257 RESID 105 (V): HA 5.340 5.340 4.894 0.446 RESID 105 (V): CA 60.350 60.350 60.083 0.267 RESID 105 (V): CB 36.330 36.330 34.703 1.627 RESID 105 (V): H 8.080 8.080 8.831 -0.751 RESID 106 (R): N 123.070 123.070 125.005 -1.935 RESID 106 (R): HA 5.010 5.010 4.632 0.378 RESID 106 (R): CA 54.550 54.550 55.084 -0.534 RESID 106 (R): CB 34.020 34.020 31.229 2.791 RESID 106 (R): H 9.420 9.420 8.386 1.034 RESID 107 (E): N 118.990 118.990 124.089 -5.099 RESID 107 (E): HA 4.850 4.850 4.812 0.038 RESID 107 (E): CA 54.070 54.070 54.469 -0.399 RESID 107 (E): CB 33.990 33.990 34.826 -0.836 RESID 107 (E): H 8.530 8.530 8.733 -0.203 RESID 108 (I): N 122.850 122.850 122.310 0.540 RESID 108 (I): HA 4.740 4.740 4.429 0.311 RESID 108 (I): CA 58.550 58.550 60.278 -1.728 RESID 108 (I): CB 36.080 36.080 40.401 -4.321 RESID 108 (I): H 8.790 8.790 8.523 0.267 RESID 109 (I): N 128.170 128.170 128.829 -0.659 RESID 109 (I): HA 4.170 4.170 4.478 -0.308 RESID 109 (I): CA 60.390 60.390 59.979 0.411 RESID 109 (I): CB 38.780 38.780 39.224 -0.444 RESID 109 (I): H 8.830 8.830 8.573 0.257 RESID 110 (G): N 117.990 117.990 117.425 0.565 RESID 110 (G): CA 47.160 47.160 46.910 0.251 RESID 110 (G): H 9.070 9.070 8.768 0.302 RESID 111 (D): N 122.420 122.420 126.297 -3.877 RESID 111 (D): HA 4.690 4.690 4.925 -0.235 RESID 111 (D): CA 53.830 53.830 53.622 0.208 RESID 111 (D): CB 41.200 41.200 41.799 -0.599 RESID 111 (D): H 8.680 8.680 8.502 0.178 RESID 112 (E): N 116.940 116.940 118.186 -1.246 RESID 112 (E): HA 5.060 5.060 4.865 0.195 RESID 112 (E): CA 54.960 54.960 55.163 -0.203 RESID 112 (E): CB 32.750 32.750 34.015 -1.265 RESID 112 (E): H 7.880 7.880 8.127 -0.247 RESID 113 (L): N 122.220 122.220 124.430 -2.210 RESID 113 (L): HA 4.300 4.300 4.073 0.227 RESID 113 (L): CA 53.740 53.740 54.589 -0.849 RESID 113 (L): CB 41.550 41.550 42.978 -1.428 RESID 113 (L): H 7.820 7.820 7.849 -0.029 RESID 114 (V): N 126.870 126.870 118.376 8.494 RESID 114 (V): HA 4.440 4.440 4.953 -0.513 RESID 114 (V): CA 61.630 61.630 59.489 2.141 RESID 114 (V): CB 32.880 32.880 35.535 -2.655 RESID 114 (V): H 9.260 9.260 8.937 0.323 RESID 115 (Q): N 128.730 128.730 124.507 4.223 RESID 115 (Q): HA 5.710 5.710 5.173 0.537 RESID 115 (Q): CA 52.880 52.880 54.872 -1.992 RESID 115 (Q): CB 29.350 29.350 32.587 -3.237 RESID 115 (Q): H 9.330 9.330 8.332 0.998 RESID 116 (T): N 119.280 119.280 122.907 -3.627 RESID 116 (T): HA 4.860 4.860 5.013 -0.153 RESID 116 (T): CA 60.640 60.640 62.503 -1.863 RESID 116 (T): CB 69.900 69.900 69.918 -0.018 RESID 116 (T): H 8.730 8.730 8.202 0.528 RESID 117 (Y): N 125.080 125.080 125.070 0.010 RESID 117 (Y): HA 5.130 5.130 5.054 0.076 RESID 117 (Y): CA 54.280 54.280 56.558 -2.278 RESID 117 (Y): CB 42.420 42.420 41.715 0.705 RESID 117 (Y): H 9.340 9.340 9.602 -0.262 RESID 118 (V): N 118.870 118.870 121.701 -2.831 RESID 118 (V): HA 5.270 5.270 5.171 0.099 RESID 118 (V): CA 61.600 61.600 61.077 0.523 RESID 118 (V): CB 34.520 34.520 33.305 1.215 RESID 118 (V): H 9.110 9.110 9.308 -0.198 RESID 119 (Y): N 126.230 126.230 129.401 -3.171 RESID 119 (Y): HA 4.820 4.820 4.965 -0.145 RESID 119 (Y): CA 57.640 57.640 56.380 1.260 RESID 119 (Y): CB 43.290 43.290 40.645 2.645 RESID 119 (Y): H 9.000 9.000 9.259 -0.259 RESID 120 (E): N 124.300 124.300 127.346 -3.046 RESID 120 (E): HA 3.330 3.330 3.794 -0.464 RESID 120 (E): CA 55.590 55.590 56.893 -1.303 RESID 120 (E): CB 28.430 28.430 27.228 1.202 RESID 120 (E): H 9.490 9.490 9.205 0.285 RESID 121 (G): N 100.550 100.550 103.743 -3.193 RESID 121 (G): CA 45.060 45.060 45.191 -0.130 RESID 121 (G): H 8.320 8.320 8.674 -0.354 RESID 122 (V): N 122.020 122.020 124.043 -2.023 RESID 122 (V): HA 4.130 4.130 4.032 0.098 RESID 122 (V): CA 62.200 62.200 62.627 -0.427 RESID 122 (V): CB 32.490 32.490 31.470 1.020 RESID 122 (V): H 8.280 8.280 7.438 0.842 RESID 123 (E): N 125.550 125.550 129.881 -4.331 RESID 123 (E): HA 5.670 5.670 4.962 0.708 RESID 123 (E): CA 53.570 53.570 54.962 -1.393 RESID 123 (E): CB 32.600 32.600 30.487 2.113 RESID 123 (E): H 8.580 8.580 8.580 -0.000 RESID 124 (A): N 124.610 124.610 129.363 -4.753 RESID 124 (A): HA 5.030 5.030 5.011 0.019 RESID 124 (A): CA 50.150 50.150 50.691 -0.541 RESID 124 (A): CB 23.570 23.570 22.508 1.062 RESID 124 (A): H 9.170 9.170 9.071 0.099 RESID 125 (K): N 114.180 114.180 116.974 -2.794 RESID 125 (K): HA 5.400 5.400 5.246 0.154 RESID 125 (K): CA 54.350 54.350 54.450 -0.100 RESID 125 (K): CB 37.640 37.640 36.018 1.622 RESID 125 (K): H 8.550 8.550 8.620 -0.070 RESID 126 (R): N 117.910 117.910 120.411 -2.501 RESID 126 (R): HA 4.680 4.680 4.430 0.250 RESID 126 (R): CA 56.600 56.600 54.871 1.729 RESID 126 (R): CB 33.400 33.400 33.029 0.371 RESID 126 (R): H 9.050 9.050 7.970 1.080 RESID 127 (I): N 121.400 121.400 125.308 -3.908 RESID 127 (I): HA 4.920 4.920 4.374 0.546 RESID 127 (I): CA 60.960 60.960 60.537 0.423 RESID 127 (I): CB 39.800 39.800 38.218 1.582 RESID 127 (I): H 8.650 8.650 8.169 0.481 RESID 128 (F): N 125.030 125.030 127.991 -2.961 RESID 128 (F): HA 5.170 5.170 5.058 0.112 RESID 128 (F): CA 55.610 55.610 56.881 -1.271 RESID 128 (F): CB 42.680 42.680 40.369 2.311 RESID 128 (F): H 10.010 10.010 8.301 1.709 RESID 129 (K): N 117.030 117.030 122.403 -5.373 RESID 129 (K): HA 5.250 5.250 5.015 0.235 RESID 129 (K): CA 54.170 54.170 53.709 0.461 RESID 129 (K): CB 36.400 36.400 36.386 0.014 RESID 129 (K): H 8.810 8.810 8.823 -0.013 RESID 130 (K): N 121.620 121.620 123.652 -2.032 RESID 130 (K): HA 4.110 4.110 4.132 -0.022 RESID 130 (K): CA 56.870 56.870 58.204 -1.334 RESID 130 (K): CB 32.660 32.660 32.481 0.179 RESID 130 (K): H 9.030 9.030 8.906 0.124 N HA C CA CB H RESID -3 (V): 2.033 -0.716 ----- -0.439 -2.049 -1.002 RESID -2 (G): 0.236 ----- ----- 0.486 ----- -0.533 RESID -1 (T): -2.958 -0.059 ----- -0.789 0.001 -0.075 RESID 0 (Q): -6.749 -0.184 ----- -0.966 -1.175 -0.229 RESID 1 (A): -0.583 -0.447 ----- 0.445 -0.589 -0.339 RESID 2 (F): -6.794 -0.252 ----- -0.141 0.109 -0.017 RESID 3 (D): -0.968 -0.039 ----- -0.342 0.273 -0.974 RESID 4 (S): 2.700 -0.461 ----- 1.488 -1.147 -0.484 RESID 5 (T): -3.380 0.088 ----- 0.802 -0.392 -0.010 RESID 6 (W): -0.547 -0.042 ----- 0.226 0.944 0.198 RESID 7 (K): 1.425 0.387 ----- -0.043 0.069 0.437 RESID 8 (V): 5.341 -0.644 ----- -0.070 0.710 0.596 RESID 9 (D): -2.625 0.060 ----- -0.479 3.685 1.464 RESID 10 (R): -4.299 0.161 ----- -0.467 -1.010 -0.011 RESID 11 (S): -3.176 0.427 ----- -0.285 -0.416 0.195 RESID 12 (E): 1.577 0.037 ----- -1.354 -0.925 0.713 RESID 13 (N): -0.219 0.115 ----- -0.830 1.278 0.214 RESID 14 (Y): -1.629 0.268 ----- -1.817 1.586 -0.401 RESID 15 (D): 1.715 -0.102 ----- 0.569 1.006 -0.203 RESID 16 (K): -1.814 -0.155 ----- -0.627 -1.287 0.295 RESID 17 (F): -1.186 -0.251 ----- -0.169 1.224 0.226 RESID 18 (M): 0.390 -0.742 ----- 0.986 2.437 0.304 RESID 19 (E): -0.712 -0.274 ----- 0.352 0.230 0.548 RESID 20 (K): 1.958 -0.039 ----- -1.793 -0.886 0.042 RESID 21 (M): -2.912 -0.649 ----- -0.978 -0.573 -0.091 RESID 22 (G): 0.044 ----- ----- 0.544 ----- 0.085 RESID 23 (V): -0.543 -0.322 ----- -0.666 -0.344 -0.091 RESID 24 (N): 1.898 -0.346 ----- 0.833 -0.612 0.570 RESID 25 (I): -1.310 -0.111 ----- -0.106 0.292 -0.052 RESID 26 (V): 0.759 -0.237 ----- -0.123 1.077 -0.404 RESID 27 (K): -2.504 0.018 ----- -0.690 0.729 -0.610 RESID 28 (R): -1.173 -0.371 ----- 0.798 0.402 0.049 RESID 29 (K): -2.525 -0.203 ----- -0.778 -0.627 0.176 RESID 30 (L): 2.567 -0.499 ----- -0.179 0.708 -0.293 RESID 31 (A): -1.068 -0.319 ----- -0.091 0.674 0.779 RESID 32 (A): -4.584 -0.281 ----- -0.298 -1.316 -0.145 RESID 33 (H): -1.472 0.090 ----- -2.396 -1.398 -0.083 RESID 34 (D): -3.208 -0.669 ----- -1.160 -1.067 -1.148 RESID 35 (N): 0.103 -0.183 ----- -0.426 -0.346 0.360 RESID 36 (L): -4.844 -0.237 ----- 1.387 -0.228 -1.047 RESID 37 (K): -1.558 1.080 ----- -1.041 2.150 1.223 RESID 38 (L): -6.851 0.369 ----- -1.698 1.453 0.407 RESID 39 (T): -0.370 0.202 ----- 0.583 -1.120 0.950 RESID 40 (I): 0.601 0.202 ----- 1.728 1.186 -0.957 RESID 41 (T): -1.301 -0.216 ----- -0.884 -0.497 -0.286 RESID 42 (Q): 1.638 -0.207 ----- -0.331 -1.449 0.963 RESID 43 (E): 1.852 -0.290 ----- -1.183 0.544 0.597 RESID 44 (G): 0.946 ----- ----- 1.650 ----- 0.660 RESID 45 (N): 2.894 0.080 ----- -0.291 -1.210 0.012 RESID 46 (K): -2.030 0.077 ----- -0.288 0.177 0.376 RESID 47 (F): -2.615 -0.227 ----- -0.753 -0.433 0.754 RESID 48 (T): -8.231 -0.643 ----- 0.223 -0.336 -0.935 RESID 49 (V): 5.966 -0.598 ----- 1.894 -0.712 0.687 RESID 50 (K): 1.509 0.222 ----- 0.682 -2.189 0.867 RESID 51 (E): 1.473 -0.363 ----- -0.007 -0.851 0.967 RESID 52 (S): -1.585 0.626 ----- -1.250 0.136 0.625 RESID 53 (S): -0.636 -0.059 ----- 0.167 2.570 0.344 RESID 54 (A): -5.277 -0.190 ----- -0.917 -0.349 0.573 RESID 55 (F): -5.809 -0.261 ----- 1.911 1.599 0.436 RESID 56 (R): -5.988 0.308 ----- -0.141 -1.917 0.122 RESID 57 (N): -3.166 0.453 ----- -0.863 -0.053 -0.108 RESID 58 (I): -4.446 0.160 ----- -0.574 0.768 0.624 RESID 59 (E): -2.899 0.142 ----- -0.176 0.976 0.109 RESID 60 (V): 3.223 -0.131 ----- -0.322 -0.066 0.840 RESID 61 (V): -1.913 -0.222 ----- -0.015 0.517 -0.124 RESID 62 (F): -7.766 -0.571 ----- -0.628 -1.613 -0.972 RESID 63 (E): -0.574 0.796 ----- -1.287 -1.838 0.779 RESID 64 (L): -2.127 0.084 ----- -0.306 -0.170 0.415 RESID 65 (G): -5.729 ----- ----- 0.679 ----- 0.594 RESID 66 (V): -0.253 0.034 ----- 0.790 0.545 0.011 RESID 67 (T): 4.793 -0.100 ----- 0.246 -0.669 0.315 RESID 68 (F): -1.597 0.010 ----- 0.189 1.032 1.930 RESID 69 (N): -2.951 0.188 ----- -1.169 -0.439 -0.237 RESID 70 (Y): -5.845 -0.383 ----- -0.229 0.236 -0.478 RESID 71 (N): -0.897 0.020 ----- -1.342 -1.390 -0.391 RESID 72 (L): -1.594 -0.540 ----- 0.235 -1.033 1.050 RESID 73 (A): -0.899 -0.619 ----- 0.058 -1.402 0.545 RESID 74 (D): -6.426 -0.381 ----- -1.946 -1.876 -1.162 RESID 75 (G): -0.454 ----- ----- -0.329 ----- -0.012 RESID 76 (T): -0.755 -0.623 ----- 1.350 -1.704 -0.252 RESID 77 (E): 2.003 -0.638 ----- 1.855 -0.330 0.214 RESID 78 (L): 0.844 0.254 ----- -0.024 1.674 0.072 RESID 79 (R): -2.628 0.031 ----- -0.985 0.616 0.266 RESID 80 (G): -0.053 ----- ----- 1.397 ----- 0.562 RESID 81 (T): -6.314 0.232 ----- -2.443 2.052 -1.135 RESID 82 (W): -1.781 -0.178 ----- -0.633 1.004 0.240 RESID 83 (S): -2.065 -0.103 ----- -0.913 -0.272 -0.159 RESID 84 (L): -3.758 0.385 ----- -1.167 1.590 0.295 RESID 85 (E): 0.375 -0.139 ----- -0.563 -1.915 -0.202 RESID 86 (G): 0.584 ----- ----- 0.045 ----- 0.097 RESID 87 (N): 0.123 -0.112 ----- -0.411 -1.897 0.068 RESID 88 (K): -3.429 0.247 ----- -0.513 -1.497 -0.112 RESID 89 (L): -0.383 0.327 ----- -1.313 -0.470 -0.389 RESID 90 (I): -1.058 0.326 ----- 1.188 -0.199 0.749 RESID 91 (G): 5.738 ----- ----- 1.710 ----- 1.191 RESID 92 (K): 0.288 -0.456 ----- 0.446 -3.673 -0.460 RESID 93 (F): 0.132 0.217 ----- -1.673 0.084 0.131 RESID 94 (K): -2.663 -0.534 ----- -0.128 -0.459 0.604 RESID 95 (R): -1.959 0.370 ----- -1.607 0.449 0.406 RESID 96 (T): -0.743 -0.181 ----- -1.147 -1.321 -0.403 RESID 97 (D): -2.168 -0.233 ----- -0.965 -2.332 0.518 RESID 98 (N): -1.225 -0.089 ----- -2.076 -0.738 0.071 RESID 99 (G): -1.368 ----- ----- 1.068 ----- -0.574 RESID 100 (N): -0.774 0.076 ----- -0.956 -0.026 0.122 RESID 101 (E): -4.726 0.344 ----- 0.221 1.136 0.138 RESID 102 (L): -3.809 -0.063 ----- 1.287 -0.450 0.891 RESID 103 (N): -1.390 0.227 ----- -0.632 0.262 -0.095 RESID 104 (T): -2.183 0.276 ----- -1.838 -0.737 0.062 RESID 105 (V): 0.257 0.446 ----- 0.267 1.627 -0.751 RESID 106 (R): -1.935 0.378 ----- -0.534 2.791 1.034 RESID 107 (E): -5.099 0.038 ----- -0.399 -0.836 -0.203 RESID 108 (I): 0.540 0.311 ----- -1.728 -4.321 0.267 RESID 109 (I): -0.659 -0.308 ----- 0.411 -0.444 0.257 RESID 110 (G): 0.565 ----- ----- 0.251 ----- 0.302 RESID 111 (D): -3.877 -0.235 ----- 0.208 -0.599 0.178 RESID 112 (E): -1.246 0.195 ----- -0.203 -1.265 -0.247 RESID 113 (L): -2.210 0.227 ----- -0.849 -1.428 -0.029 RESID 114 (V): 8.494 -0.513 ----- 2.141 -2.655 0.323 RESID 115 (Q): 4.223 0.537 ----- -1.992 -3.237 0.998 RESID 116 (T): -3.627 -0.153 ----- -1.863 -0.018 0.528 RESID 117 (Y): 0.010 0.076 ----- -2.278 0.705 -0.262 RESID 118 (V): -2.831 0.099 ----- 0.523 1.215 -0.198 RESID 119 (Y): -3.171 -0.145 ----- 1.260 2.645 -0.259 RESID 120 (E): -3.046 -0.464 ----- -1.303 1.202 0.285 RESID 121 (G): -3.193 ----- ----- -0.130 ----- -0.354 RESID 122 (V): -2.023 0.098 ----- -0.427 1.020 0.842 RESID 123 (E): -4.331 0.708 ----- -1.393 2.113 -0.000 RESID 124 (A): -4.753 0.019 ----- -0.541 1.062 0.099 RESID 125 (K): -2.794 0.154 ----- -0.100 1.622 -0.070 RESID 126 (R): -2.501 0.250 ----- 1.729 0.371 1.080 RESID 127 (I): -3.908 0.546 ----- 0.423 1.582 0.481 RESID 128 (F): -2.961 0.112 ----- -1.271 2.311 1.709 RESID 129 (K): -5.373 0.235 ----- 0.461 0.014 -0.013 RESID 130 (K): -2.032 -0.022 ----- -1.334 0.179 0.124 DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 134 Average Difference: 1.422 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 146 Average Difference: 0.033 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 135 Average Difference: 0.256 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 124 Average Difference: 0.098 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 134 Average Difference: -0.150 +/- 0.572 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.026 -0.496 RESID -4 (H): CA 55.270 55.270 54.708 0.562 RESID -4 (H): CB 29.680 29.680 32.049 -2.369 RESID -3 (V): N 120.790 120.790 118.126 2.664 RESID -3 (V): HA 4.030 4.030 4.246 -0.216 RESID -3 (V): CA 61.940 61.940 61.475 0.465 RESID -3 (V): CB 32.660 32.660 34.718 -2.058 RESID -3 (V): H 8.200 8.200 8.956 -0.756 RESID -2 (G): N 110.930 110.930 110.057 0.873 RESID -2 (G): CA 44.970 44.970 44.316 0.653 RESID -2 (G): H 8.450 8.450 8.757 -0.307 RESID -1 (T): N 111.340 111.340 112.938 -1.598 RESID -1 (T): HA 4.260 4.260 4.319 -0.059 RESID -1 (T): CA 61.690 61.690 61.959 -0.269 RESID -1 (T): CB 69.110 69.110 69.001 0.109 RESID -1 (T): H 8.060 8.060 8.359 -0.299 RESID 0 (Q): N 120.380 120.380 126.077 -5.697 RESID 0 (Q): HA 4.240 4.240 4.476 -0.236 RESID 0 (Q): CA 55.610 55.610 56.106 -0.496 RESID 0 (Q): CB 28.290 28.290 29.362 -1.072 RESID 0 (Q): H 8.380 8.380 8.511 -0.131 RESID 1 (A): N 121.240 121.240 122.623 -1.383 RESID 1 (A): HA 3.960 3.960 4.415 -0.455 RESID 1 (A): CA 53.590 53.590 52.499 1.091 RESID 1 (A): CB 18.970 18.970 19.497 -0.527 RESID 1 (A): H 8.200 8.200 8.636 -0.436 RESID 2 (F): N 111.160 111.160 117.610 -6.450 RESID 2 (F): HA 4.370 4.370 4.605 -0.235 RESID 2 (F): CA 59.050 59.050 59.556 -0.506 RESID 2 (F): CB 38.980 38.980 38.945 0.035 RESID 2 (F): H 8.270 8.270 8.399 -0.129 RESID 3 (D): N 117.400 117.400 119.546 -2.146 RESID 3 (D): HA 4.810 4.810 4.919 -0.109 RESID 3 (D): CA 54.350 54.350 55.368 -1.018 RESID 3 (D): CB 39.090 39.090 39.715 -0.625 RESID 3 (D): H 7.520 7.520 8.542 -1.022 RESID 4 (S): N 119.700 119.700 117.516 2.184 RESID 4 (S): HA 4.130 4.130 4.684 -0.554 RESID 4 (S): CA 59.050 59.050 57.142 1.908 RESID 4 (S): CB 64.900 64.900 66.437 -1.537 RESID 4 (S): H 8.190 8.190 8.671 -0.481 RESID 5 (T): N 114.600 114.600 118.314 -3.714 RESID 5 (T): HA 5.030 5.030 5.042 -0.012 RESID 5 (T): CA 63.030 63.030 62.234 0.796 RESID 5 (T): CB 68.850 68.850 69.987 -1.137 RESID 5 (T): H 8.020 8.020 8.192 -0.172 RESID 6 (W): N 127.380 127.380 127.747 -0.367 RESID 6 (W): HA 5.180 5.180 5.220 -0.040 RESID 6 (W): CA 54.830 54.830 54.639 0.191 RESID 6 (W): CB 31.900 31.900 30.704 1.196 RESID 6 (W): H 9.460 9.460 9.077 0.383 RESID 7 (K): N 121.790 121.790 121.730 0.060 RESID 7 (K): HA 5.380 5.380 4.913 0.467 RESID 7 (K): CA 54.160 54.160 54.471 -0.311 RESID 7 (K): CB 35.590 35.590 35.267 0.323 RESID 7 (K): H 9.880 9.880 9.147 0.733 RESID 8 (V): N 126.780 126.780 123.222 3.558 RESID 8 (V): HA 3.250 3.250 3.846 -0.596 RESID 8 (V): CA 64.100 64.100 64.768 -0.668 RESID 8 (V): CB 31.270 31.270 31.621 -0.351 RESID 8 (V): H 8.780 8.780 8.149 0.631 RESID 9 (D): N 126.350 126.350 128.839 -2.489 RESID 9 (D): HA 4.860 4.860 4.892 -0.032 RESID 9 (D): CA 55.110 55.110 54.899 0.211 RESID 9 (D): CB 46.430 46.430 43.306 3.124 RESID 9 (D): H 9.700 9.700 8.337 1.363 RESID 10 (R): N 111.230 111.230 115.116 -3.886 RESID 10 (R): HA 4.670 4.670 4.479 0.191 RESID 10 (R): CA 54.690 54.690 55.173 -0.483 RESID 10 (R): CB 30.910 30.910 31.696 -0.786 RESID 10 (R): H 7.720 7.720 7.515 0.205 RESID 11 (S): N 111.880 111.880 114.345 -2.465 RESID 11 (S): HA 5.230 5.230 4.779 0.451 RESID 11 (S): CA 56.980 56.980 57.177 -0.197 RESID 11 (S): CB 65.870 65.870 65.723 0.147 RESID 11 (S): H 8.540 8.540 8.399 0.141 RESID 12 (E): N 121.140 121.140 120.847 0.293 RESID 12 (E): HA 4.660 4.660 4.647 0.013 RESID 12 (E): CA 55.040 55.040 56.332 -1.292 RESID 12 (E): CB 32.660 32.660 31.923 0.737 RESID 12 (E): H 9.420 9.420 8.972 0.448 RESID 13 (N): N 120.670 120.670 121.091 -0.421 RESID 13 (N): HA 4.650 4.650 4.521 0.129 RESID 13 (N): CA 53.830 53.830 54.114 -0.284 RESID 13 (N): CB 39.450 39.450 38.169 1.281 RESID 13 (N): H 9.290 9.290 9.032 0.258 RESID 14 (Y): N 117.970 117.970 119.473 -1.503 RESID 14 (Y): HA 4.400 4.400 4.114 0.286 RESID 14 (Y): CA 58.900 58.900 60.910 -2.010 RESID 14 (Y): CB 39.340 39.340 37.968 1.373 RESID 14 (Y): H 8.290 8.290 8.743 -0.453 RESID 15 (D): N 117.230 117.230 117.165 0.065 RESID 15 (D): HA 4.060 4.060 4.241 -0.181 RESID 15 (D): CA 58.180 58.180 57.970 0.210 RESID 15 (D): CB 40.730 40.730 39.643 1.087 RESID 15 (D): H 8.510 8.510 8.983 -0.473 RESID 16 (K): N 117.610 117.610 120.246 -2.636 RESID 16 (K): HA 3.970 3.970 4.037 -0.067 RESID 16 (K): CA 57.930 57.930 58.901 -0.971 RESID 16 (K): CB 31.300 31.300 32.399 -1.099 RESID 16 (K): H 7.980 7.980 7.492 0.488 RESID 17 (F): N 119.270 119.270 119.913 -0.643 RESID 17 (F): HA 3.910 3.910 4.103 -0.193 RESID 17 (F): CA 61.490 61.490 62.056 -0.566 RESID 17 (F): CB 40.370 40.370 39.041 1.329 RESID 17 (F): H 7.670 7.670 7.575 0.095 RESID 18 (M): N 116.410 116.410 116.939 -0.529 RESID 18 (M): HA 3.180 3.180 4.128 -0.948 RESID 18 (M): CA 60.020 60.020 58.675 1.345 RESID 18 (M): CB 34.520 34.520 32.444 2.075 RESID 18 (M): H 8.170 8.170 8.048 0.122 RESID 19 (E): N 118.730 118.730 119.761 -1.031 RESID 19 (E): HA 3.730 3.730 4.010 -0.280 RESID 19 (E): CA 59.340 59.340 59.364 -0.024 RESID 19 (E): CB 29.320 29.320 29.295 0.025 RESID 19 (E): H 8.430 8.430 8.524 -0.094 RESID 20 (K): N 121.570 121.570 119.820 1.750 RESID 20 (K): HA 4.020 4.020 4.040 -0.020 RESID 20 (K): CA 56.920 56.920 58.743 -1.823 RESID 20 (K): CB 31.510 31.510 32.451 -0.941 RESID 20 (K): H 7.960 7.960 8.129 -0.169 RESID 21 (M): N 113.100 113.100 115.404 -2.304 RESID 21 (M): HA 3.590 3.590 4.211 -0.621 RESID 21 (M): CA 55.600 55.600 57.811 -2.211 RESID 21 (M): CB 32.600 32.600 33.247 -0.647 RESID 21 (M): H 7.430 7.430 7.463 -0.033 RESID 22 (G): N 106.070 106.070 105.557 0.513 RESID 22 (G): CA 45.070 45.070 44.554 0.516 RESID 22 (G): H 7.640 7.640 7.530 0.110 RESID 23 (V): N 119.820 119.820 120.272 -0.452 RESID 23 (V): HA 3.600 3.600 3.887 -0.287 RESID 23 (V): CA 62.180 62.180 62.556 -0.376 RESID 23 (V): CB 31.880 31.880 32.094 -0.214 RESID 23 (V): H 7.360 7.360 7.681 -0.321 RESID 24 (N): N 126.540 126.540 123.640 2.900 RESID 24 (N): HA 4.320 4.320 4.653 -0.333 RESID 24 (N): CA 53.870 53.870 52.754 1.116 RESID 24 (N): CB 39.540 39.540 40.539 -0.999 RESID 24 (N): H 8.870 8.870 8.435 0.435 RESID 25 (I): N 121.160 121.160 123.472 -2.312 RESID 25 (I): HA 3.640 3.640 3.803 -0.163 RESID 25 (I): CA 64.570 64.570 64.421 0.149 RESID 25 (I): CB 38.480 38.480 38.098 0.382 RESID 25 (I): H 8.540 8.540 8.647 -0.107 RESID 26 (V): N 119.560 119.560 117.774 1.786 RESID 26 (V): HA 3.620 3.620 3.743 -0.123 RESID 26 (V): CA 65.850 65.850 65.705 0.145 RESID 26 (V): CB 31.490 31.490 31.242 0.248 RESID 26 (V): H 7.520 7.520 7.855 -0.335 RESID 27 (K): N 117.100 117.100 119.843 -2.743 RESID 27 (K): HA 4.070 4.070 4.019 0.051 RESID 27 (K): CA 58.180 58.180 58.758 -0.578 RESID 27 (K): CB 32.350 32.350 31.669 0.681 RESID 27 (K): H 7.610 7.610 7.372 0.238 RESID 28 (R): N 117.290 117.290 118.063 -0.773 RESID 28 (R): HA 3.800 3.800 4.196 -0.396 RESID 28 (R): CA 59.510 59.510 58.854 0.656 RESID 28 (R): CB 30.540 30.540 30.178 0.362 RESID 28 (R): H 8.490 8.490 8.313 0.177 RESID 29 (K): N 117.320 117.320 119.519 -2.199 RESID 29 (K): HA 3.990 3.990 4.186 -0.196 RESID 29 (K): CA 59.170 59.170 59.974 -0.804 RESID 29 (K): CB 31.870 31.870 32.458 -0.588 RESID 29 (K): H 7.690 7.690 7.339 0.351 RESID 30 (L): N 117.730 117.730 115.133 2.597 RESID 30 (L): HA 4.020 4.020 4.542 -0.522 RESID 30 (L): CA 56.650 56.650 56.664 -0.014 RESID 30 (L): CB 41.920 41.920 41.334 0.586 RESID 30 (L): H 7.150 7.150 7.438 -0.288 RESID 31 (A): N 119.060 119.060 120.573 -1.513 RESID 31 (A): HA 4.110 4.110 4.329 -0.219 RESID 31 (A): CA 54.360 54.360 54.138 0.222 RESID 31 (A): CB 19.580 19.580 19.049 0.531 RESID 31 (A): H 8.550 8.550 7.773 0.777 RESID 32 (A): N 114.400 114.400 118.306 -3.906 RESID 32 (A): HA 4.100 4.100 4.373 -0.273 RESID 32 (A): CA 53.060 53.060 53.058 0.002 RESID 32 (A): CB 18.400 18.400 20.233 -1.833 RESID 32 (A): H 7.310 7.310 7.563 -0.253 RESID 33 (H): N 115.590 115.590 116.463 -0.873 RESID 33 (H): HA 4.940 4.940 4.761 0.179 RESID 33 (H): CA 53.230 53.230 55.491 -2.261 RESID 33 (H): CB 28.000 28.000 29.473 -1.473 RESID 33 (H): H 7.590 7.590 7.708 -0.118 RESID 34 (D): N 116.060 116.060 119.654 -3.594 RESID 34 (D): HA 3.930 3.930 4.578 -0.648 RESID 34 (D): CA 54.270 54.270 55.400 -1.130 RESID 34 (D): CB 40.560 40.560 41.672 -1.112 RESID 34 (D): H 7.210 7.210 8.377 -1.167 RESID 35 (N): N 116.630 116.630 116.275 0.355 RESID 35 (N): HA 4.180 4.180 4.307 -0.127 RESID 35 (N): CA 53.220 53.220 53.708 -0.488 RESID 35 (N): CB 37.190 37.190 37.144 0.046 RESID 35 (N): H 8.940 8.940 8.545 0.395 RESID 36 (L): N 117.170 117.170 121.524 -4.354 RESID 36 (L): HA 4.280 4.280 4.463 -0.183 RESID 36 (L): CA 56.760 56.760 55.556 1.204 RESID 36 (L): CB 42.220 42.220 42.641 -0.421 RESID 36 (L): H 6.810 6.810 7.862 -1.052 RESID 37 (K): N 126.000 126.000 127.287 -1.287 RESID 37 (K): HA 5.570 5.570 4.505 1.065 RESID 37 (K): CA 54.510 54.510 55.035 -0.525 RESID 37 (K): CB 35.780 35.780 33.819 1.961 RESID 37 (K): H 9.400 9.400 8.099 1.301 RESID 38 (L): N 121.140 121.140 126.477 -5.337 RESID 38 (L): HA 5.530 5.530 4.972 0.558 RESID 38 (L): CA 52.080 52.080 53.974 -1.894 RESID 38 (L): CB 46.180 46.180 45.113 1.067 RESID 38 (L): H 9.290 9.290 8.165 1.125 RESID 39 (T): N 119.420 119.420 120.088 -0.668 RESID 39 (T): HA 5.210 5.210 5.007 0.203 RESID 39 (T): CA 62.310 62.310 61.936 0.374 RESID 39 (T): CB 69.740 69.740 70.753 -1.013 RESID 39 (T): H 9.120 9.120 8.277 0.843 RESID 40 (I): N 127.450 127.450 127.072 0.378 RESID 40 (I): HA 4.850 4.850 4.624 0.226 RESID 40 (I): CA 60.870 60.870 59.670 1.200 RESID 40 (I): CB 39.530 39.530 38.436 1.094 RESID 40 (I): H 8.510 8.510 9.438 -0.928 RESID 41 (T): N 119.150 119.150 120.768 -1.618 RESID 41 (T): HA 4.420 4.420 5.148 -0.728 RESID 41 (T): CA 60.460 60.460 61.267 -0.807 RESID 41 (T): CB 71.140 71.140 70.921 0.219 RESID 41 (T): H 8.600 8.600 8.838 -0.238 RESID 42 (Q): N 125.710 125.710 125.088 0.622 RESID 42 (Q): HA 4.150 4.150 4.403 -0.253 RESID 42 (Q): CA 54.000 54.000 53.750 0.250 RESID 42 (Q): CB 29.920 29.920 31.423 -1.503 RESID 42 (Q): H 9.100 9.100 8.526 0.574 RESID 43 (E): N 126.630 126.630 123.485 3.145 RESID 43 (E): HA 4.310 4.310 4.551 -0.241 RESID 43 (E): CA 54.320 54.320 55.460 -1.140 RESID 43 (E): CB 30.850 30.850 29.959 0.891 RESID 43 (E): H 8.780 8.780 8.258 0.522 RESID 44 (G): N 116.100 116.100 113.919 2.181 RESID 44 (G): CA 47.090 47.090 45.320 1.770 RESID 44 (G): H 8.990 8.990 8.254 0.736 RESID 45 (N): N 123.630 123.630 121.121 2.509 RESID 45 (N): HA 4.750 4.750 4.645 0.105 RESID 45 (N): CA 52.670 52.670 53.044 -0.374 RESID 45 (N): CB 38.590 38.590 39.699 -1.109 RESID 45 (N): H 8.740 8.740 8.715 0.025 RESID 46 (K): N 119.030 119.030 120.835 -1.805 RESID 46 (K): HA 4.850 4.850 4.846 0.004 RESID 46 (K): CA 54.960 54.960 55.105 -0.145 RESID 46 (K): CB 34.080 34.080 34.371 -0.291 RESID 46 (K): H 7.840 7.840 7.410 0.430 RESID 47 (F): N 125.000 125.000 127.627 -2.627 RESID 47 (F): HA 4.660 4.660 4.899 -0.239 RESID 47 (F): CA 55.930 55.930 56.365 -0.436 RESID 47 (F): CB 42.540 42.540 43.410 -0.870 RESID 47 (F): H 9.120 9.120 8.525 0.595 RESID 48 (T): N 113.720 113.720 122.094 -8.374 RESID 48 (T): HA 4.730 4.730 5.305 -0.575 RESID 48 (T): CA 61.700 61.700 61.730 -0.030 RESID 48 (T): CB 69.690 69.690 70.753 -1.063 RESID 48 (T): H 8.330 8.330 9.439 -1.109 RESID 49 (V): N 126.120 126.120 122.419 3.701 RESID 49 (V): HA 4.680 4.680 5.268 -0.588 RESID 49 (V): CA 60.930 60.930 58.947 1.983 RESID 49 (V): CB 34.310 34.310 33.449 0.861 RESID 49 (V): H 9.590 9.590 9.191 0.399 RESID 50 (K): N 125.610 125.610 127.105 -1.495 RESID 50 (K): HA 4.860 4.860 4.616 0.244 RESID 50 (K): CA 55.140 55.140 56.002 -0.862 RESID 50 (K): CB 32.410 32.410 33.693 -1.282 RESID 50 (K): H 9.130 9.130 8.188 0.942 RESID 51 (E): N 128.610 128.610 127.338 1.272 RESID 51 (E): HA 4.890 4.890 5.585 -0.695 RESID 51 (E): CA 55.130 55.130 55.035 0.095 RESID 51 (E): CB 31.680 31.680 33.564 -1.884 RESID 51 (E): H 9.040 9.040 8.268 0.772 RESID 52 (S): N 120.190 120.190 121.129 -0.939 RESID 52 (S): HA 5.480 5.480 4.794 0.686 RESID 52 (S): CA 56.040 56.040 57.749 -1.710 RESID 52 (S): CB 64.850 64.850 65.436 -0.586 RESID 52 (S): H 8.980 8.980 8.272 0.708 RESID 53 (S): N 119.490 119.490 120.786 -1.296 RESID 53 (S): HA 4.930 4.930 4.949 -0.019 RESID 53 (S): CA 56.570 56.570 56.574 -0.004 RESID 53 (S): CB 68.030 68.030 65.283 2.747 RESID 53 (S): H 9.110 9.110 8.928 0.182 RESID 54 (A): N 117.940 117.940 124.071 -6.131 RESID 54 (A): HA 4.010 4.010 4.168 -0.158 RESID 54 (A): CA 53.400 53.400 54.847 -1.447 RESID 54 (A): CB 18.670 18.670 18.794 -0.124 RESID 54 (A): H 9.160 9.160 8.742 0.418 RESID 55 (F): N 109.930 109.930 114.465 -4.535 RESID 55 (F): HA 4.400 4.400 4.797 -0.397 RESID 55 (F): CA 59.280 59.280 56.897 2.383 RESID 55 (F): CB 40.640 40.640 39.331 1.309 RESID 55 (F): H 8.090 8.090 7.747 0.343 RESID 56 (R): N 110.650 110.650 117.982 -7.332 RESID 56 (R): HA 4.620 4.620 4.348 0.272 RESID 56 (R): CA 55.290 55.290 55.343 -0.053 RESID 56 (R): CB 30.110 30.110 32.111 -2.001 RESID 56 (R): H 7.410 7.410 7.077 0.333 RESID 57 (N): N 116.560 116.560 121.756 -5.196 RESID 57 (N): HA 5.880 5.880 5.631 0.249 RESID 57 (N): CA 52.510 52.510 52.632 -0.122 RESID 57 (N): CB 40.590 40.590 41.094 -0.504 RESID 57 (N): H 8.400 8.400 8.664 -0.264 RESID 58 (I): N 115.310 115.310 119.038 -3.728 RESID 58 (I): HA 4.840 4.840 4.824 0.016 RESID 58 (I): CA 59.420 59.420 59.462 -0.042 RESID 58 (I): CB 43.320 43.320 41.873 1.447 RESID 58 (I): H 8.930 8.930 8.661 0.269 RESID 59 (E): N 121.660 121.660 121.591 0.069 RESID 59 (E): HA 5.270 5.270 4.674 0.596 RESID 59 (E): CA 54.740 54.740 55.354 -0.614 RESID 59 (E): CB 32.490 32.490 31.685 0.805 RESID 59 (E): H 8.520 8.520 8.442 0.078 RESID 60 (V): N 126.240 126.240 128.152 -1.912 RESID 60 (V): HA 4.380 4.380 4.530 -0.150 RESID 60 (V): CA 60.910 60.910 60.895 0.015 RESID 60 (V): CB 34.970 34.970 34.385 0.585 RESID 60 (V): H 9.410 9.410 8.487 0.923 RESID 61 (V): N 123.830 123.830 127.887 -4.057 RESID 61 (V): HA 5.080 5.080 5.337 -0.257 RESID 61 (V): CA 59.630 59.630 59.412 0.218 RESID 61 (V): CB 34.130 34.130 34.160 -0.030 RESID 61 (V): H 8.150 8.150 8.349 -0.199 RESID 62 (F): N 120.290 120.290 127.494 -7.204 RESID 62 (F): HA 4.810 4.810 4.994 -0.184 RESID 62 (F): CA 54.990 54.990 55.348 -0.358 RESID 62 (F): CB 41.030 41.030 42.637 -1.607 RESID 62 (F): H 8.460 8.460 9.451 -0.991 RESID 63 (E): N 118.730 118.730 120.120 -1.390 RESID 63 (E): HA 5.280 5.280 4.552 0.728 RESID 63 (E): CA 52.970 52.970 53.946 -0.976 RESID 63 (E): CB 32.210 32.210 33.748 -1.538 RESID 63 (E): H 9.550 9.550 8.701 0.849 RESID 64 (L): N 123.330 123.330 125.991 -2.661 RESID 64 (L): HA 4.440 4.440 4.339 0.101 RESID 64 (L): CA 56.010 56.010 56.482 -0.472 RESID 64 (L): CB 41.010 41.010 41.265 -0.255 RESID 64 (L): H 8.820 8.820 8.410 0.410 RESID 65 (G): N 107.110 107.110 112.676 -5.566 RESID 65 (G): CA 45.720 45.720 45.051 0.669 RESID 65 (G): H 9.290 9.290 8.882 0.408 RESID 66 (V): N 120.770 120.770 120.690 0.080 RESID 66 (V): HA 4.310 4.310 4.257 0.053 RESID 66 (V): CA 61.880 61.880 60.883 0.997 RESID 66 (V): CB 32.490 32.490 32.428 0.062 RESID 66 (V): H 7.930 7.930 8.069 -0.139 RESID 67 (T): N 128.110 128.110 122.346 5.764 RESID 67 (T): HA 4.260 4.260 4.495 -0.235 RESID 67 (T): CA 63.800 63.800 63.641 0.159 RESID 67 (T): CB 68.540 68.540 69.148 -0.608 RESID 67 (T): H 8.740 8.740 8.329 0.411 RESID 68 (F): N 124.070 124.070 126.072 -2.002 RESID 68 (F): HA 5.060 5.060 5.054 0.006 RESID 68 (F): CA 55.500 55.500 55.373 0.127 RESID 68 (F): CB 41.700 41.700 41.601 0.099 RESID 68 (F): H 9.510 9.510 8.293 1.217 RESID 69 (N): N 114.950 114.950 118.719 -3.769 RESID 69 (N): HA 5.590 5.590 5.031 0.559 RESID 69 (N): CA 51.210 51.210 52.307 -1.097 RESID 69 (N): CB 40.310 40.310 39.932 0.378 RESID 69 (N): H 8.380 8.380 8.564 -0.184 RESID 70 (Y): N 121.350 121.350 128.126 -6.776 RESID 70 (Y): HA 4.580 4.580 4.826 -0.246 RESID 70 (Y): CA 57.050 57.050 56.812 0.238 RESID 70 (Y): CB 42.920 42.920 42.043 0.877 RESID 70 (Y): H 8.840 8.840 9.112 -0.272 RESID 71 (N): N 122.380 122.380 123.795 -1.415 RESID 71 (N): HA 5.300 5.300 5.531 -0.231 RESID 71 (N): CA 50.690 50.690 52.048 -1.358 RESID 71 (N): CB 39.710 39.710 41.035 -1.325 RESID 71 (N): H 7.700 7.700 8.056 -0.356 RESID 72 (L): N 119.670 119.670 122.523 -2.853 RESID 72 (L): HA 3.920 3.920 4.580 -0.660 RESID 72 (L): CA 53.870 53.870 53.697 0.173 RESID 72 (L): CB 42.430 42.430 43.595 -1.165 RESID 72 (L): H 8.940 8.940 8.414 0.526 RESID 73 (A): N 119.960 119.960 121.534 -1.574 RESID 73 (A): HA 3.650 3.650 4.224 -0.574 RESID 73 (A): CA 53.880 53.880 54.012 -0.132 RESID 73 (A): CB 17.180 17.180 18.235 -1.054 RESID 73 (A): H 8.990 8.990 8.445 0.545 RESID 74 (D): N 111.540 111.540 116.923 -5.383 RESID 74 (D): HA 4.260 4.260 4.594 -0.334 RESID 74 (D): CA 52.380 52.380 54.706 -2.326 RESID 74 (D): CB 39.780 39.780 41.332 -1.552 RESID 74 (D): H 7.020 7.020 8.521 -1.501 RESID 75 (G): N 107.000 107.000 107.824 -0.824 RESID 75 (G): CA 44.450 44.450 44.702 -0.252 RESID 75 (G): H 7.840 7.840 7.466 0.374 RESID 76 (T): N 117.960 117.960 115.860 2.100 RESID 76 (T): HA 3.650 3.650 4.212 -0.562 RESID 76 (T): CA 64.550 64.550 63.640 0.910 RESID 76 (T): CB 67.610 67.610 69.388 -1.778 RESID 76 (T): H 7.680 7.680 7.887 -0.207 RESID 77 (E): N 128.000 128.000 123.037 4.963 RESID 77 (E): HA 4.560 4.560 5.408 -0.848 RESID 77 (E): CA 56.570 56.570 54.389 2.181 RESID 77 (E): CB 31.150 31.150 32.076 -0.926 RESID 77 (E): H 8.640 8.640 8.560 0.080 RESID 78 (L): N 123.760 123.760 124.135 -0.375 RESID 78 (L): HA 5.250 5.250 5.038 0.212 RESID 78 (L): CA 52.490 52.490 52.686 -0.196 RESID 78 (L): CB 46.070 46.070 44.531 1.539 RESID 78 (L): H 9.220 9.220 9.048 0.172 RESID 79 (R): N 117.190 117.190 120.426 -3.236 RESID 79 (R): HA 5.320 5.320 5.346 -0.026 RESID 79 (R): CA 54.120 54.120 54.940 -0.820 RESID 79 (R): CB 33.520 33.520 32.462 1.058 RESID 79 (R): H 8.410 8.410 8.134 0.276 RESID 80 (G): N 113.350 113.350 112.740 0.610 RESID 80 (G): CA 46.620 46.620 45.146 1.474 RESID 80 (G): H 8.820 8.820 8.044 0.776 RESID 81 (T): N 104.250 104.250 110.309 -6.059 RESID 81 (T): HA 4.510 4.510 4.620 -0.110 RESID 81 (T): CA 58.690 58.690 61.267 -2.577 RESID 81 (T): CB 72.560 72.560 70.809 1.751 RESID 81 (T): H 6.710 6.710 7.824 -1.114 RESID 82 (W): N 118.870 118.870 120.126 -1.256 RESID 82 (W): HA 5.270 5.270 5.431 -0.161 RESID 82 (W): CA 55.490 55.490 56.323 -0.833 RESID 82 (W): CB 33.880 33.880 33.224 0.656 RESID 82 (W): H 9.080 9.080 8.941 0.139 RESID 83 (S): N 113.700 113.700 114.972 -1.272 RESID 83 (S): HA 4.700 4.700 4.822 -0.122 RESID 83 (S): CA 57.220 57.220 58.329 -1.109 RESID 83 (S): CB 65.420 65.420 65.466 -0.046 RESID 83 (S): H 9.010 9.010 9.279 -0.269 RESID 84 (L): N 124.080 124.080 127.828 -3.748 RESID 84 (L): HA 5.120 5.120 4.831 0.289 RESID 84 (L): CA 54.090 54.090 55.183 -1.093 RESID 84 (L): CB 44.690 44.690 43.218 1.472 RESID 84 (L): H 8.900 8.900 8.592 0.308 RESID 85 (E): N 126.190 126.190 125.651 0.539 RESID 85 (E): HA 4.540 4.540 4.674 -0.134 RESID 85 (E): CA 54.770 54.770 55.404 -0.634 RESID 85 (E): CB 30.930 30.930 32.660 -1.730 RESID 85 (E): H 8.920 8.920 9.095 -0.175 RESID 86 (G): N 115.800 115.800 115.873 -0.073 RESID 86 (G): CA 47.380 47.380 47.211 0.169 RESID 86 (G): H 9.010 9.010 8.907 0.103 RESID 87 (N): N 121.240 121.240 121.173 0.067 RESID 87 (N): HA 4.760 4.760 4.887 -0.127 RESID 87 (N): CA 52.420 52.420 52.854 -0.434 RESID 87 (N): CB 38.530 38.530 40.447 -1.917 RESID 87 (N): H 8.710 8.710 8.399 0.311 RESID 88 (K): N 116.790 116.790 120.411 -3.621 RESID 88 (K): HA 4.920 4.920 4.741 0.179 RESID 88 (K): CA 55.180 55.180 54.763 0.417 RESID 88 (K): CB 35.580 35.580 37.103 -1.523 RESID 88 (K): H 7.950 7.950 8.325 -0.375 RESID 89 (L): N 121.450 121.450 123.606 -2.156 RESID 89 (L): HA 4.920 4.920 4.622 0.298 RESID 89 (L): CA 52.930 52.930 54.303 -1.373 RESID 89 (L): CB 43.690 43.690 43.796 -0.106 RESID 89 (L): H 8.420 8.420 8.915 -0.495 RESID 90 (I): N 123.300 123.300 124.523 -1.223 RESID 90 (I): HA 4.590 4.590 4.380 0.210 RESID 90 (I): CA 59.410 59.410 58.154 1.256 RESID 90 (I): CB 38.110 38.110 38.639 -0.529 RESID 90 (I): H 9.560 9.560 8.704 0.856 RESID 91 (G): N 120.120 120.120 112.724 7.396 RESID 91 (G): CA 44.470 44.470 43.622 0.848 RESID 91 (G): H 9.740 9.740 8.122 1.618 RESID 92 (K): N 126.120 126.120 124.880 1.240 RESID 92 (K): HA 4.680 4.680 5.201 -0.521 RESID 92 (K): CA 55.060 55.060 55.081 -0.021 RESID 92 (K): CB 33.350 33.350 37.180 -3.830 RESID 92 (K): H 7.720 7.720 8.456 -0.736 RESID 93 (F): N 120.950 120.950 121.442 -0.492 RESID 93 (F): HA 4.990 4.990 5.092 -0.102 RESID 93 (F): CA 55.450 55.450 56.508 -1.058 RESID 93 (F): CB 43.650 43.650 43.681 -0.031 RESID 93 (F): H 8.290 8.290 8.456 -0.166 RESID 94 (K): N 118.490 118.490 120.777 -2.287 RESID 94 (K): HA 4.980 4.980 5.419 -0.439 RESID 94 (K): CA 54.660 54.660 54.807 -0.147 RESID 94 (K): CB 36.030 36.030 36.275 -0.245 RESID 94 (K): H 8.770 8.770 8.314 0.456 RESID 95 (R): N 121.240 121.240 124.443 -3.203 RESID 95 (R): HA 4.710 4.710 4.274 0.436 RESID 95 (R): CA 55.870 55.870 57.438 -1.568 RESID 95 (R): CB 31.260 31.260 30.742 0.518 RESID 95 (R): H 8.660 8.660 8.364 0.296 RESID 96 (T): N 115.940 115.940 118.091 -2.151 RESID 96 (T): HA 4.000 4.000 4.181 -0.181 RESID 96 (T): CA 63.560 63.560 64.222 -0.661 RESID 96 (T): CB 67.770 67.770 68.736 -0.966 RESID 96 (T): H 8.430 8.430 8.886 -0.456 RESID 97 (D): N 119.670 119.670 121.673 -2.003 RESID 97 (D): HA 4.230 4.230 4.548 -0.318 RESID 97 (D): CA 55.520 55.520 56.447 -0.926 RESID 97 (D): CB 38.360 38.360 40.985 -2.625 RESID 97 (D): H 9.000 9.000 8.351 0.649 RESID 98 (N): N 114.990 114.990 115.330 -0.340 RESID 98 (N): HA 4.680 4.680 4.860 -0.180 RESID 98 (N): CA 51.220 51.220 53.278 -2.058 RESID 98 (N): CB 38.980 38.980 39.848 -0.868 RESID 98 (N): H 8.580 8.580 8.378 0.202 RESID 99 (G): N 106.800 106.800 109.491 -2.691 RESID 99 (G): CA 45.880 45.880 45.001 0.880 RESID 99 (G): H 7.730 7.730 7.887 -0.157 RESID 100 (N): N 117.650 117.650 118.946 -1.296 RESID 100 (N): HA 4.630 4.630 4.524 0.106 RESID 100 (N): CA 52.450 52.450 53.385 -0.935 RESID 100 (N): CB 38.950 38.950 38.700 0.250 RESID 100 (N): H 8.380 8.380 8.036 0.344 RESID 101 (E): N 118.040 118.040 124.318 -6.278 RESID 101 (E): HA 4.690 4.690 4.370 0.320 RESID 101 (E): CA 56.420 56.420 56.100 0.320 RESID 101 (E): CB 31.470 31.470 30.168 1.302 RESID 101 (E): H 8.650 8.650 8.553 0.097 RESID 102 (L): N 123.950 123.950 128.478 -4.528 RESID 102 (L): HA 5.080 5.080 5.183 -0.103 RESID 102 (L): CA 54.980 54.980 53.686 1.294 RESID 102 (L): CB 45.410 45.410 45.629 -0.219 RESID 102 (L): H 8.880 8.880 8.456 0.424 RESID 103 (N): N 121.950 121.950 123.288 -1.338 RESID 103 (N): HA 5.580 5.580 5.516 0.064 RESID 103 (N): CA 51.680 51.680 52.127 -0.447 RESID 103 (N): CB 41.720 41.720 41.969 -0.249 RESID 103 (N): H 8.440 8.440 8.744 -0.304 RESID 104 (T): N 115.340 115.340 115.827 -0.487 RESID 104 (T): HA 5.560 5.560 5.320 0.240 RESID 104 (T): CA 57.860 57.860 59.973 -2.113 RESID 104 (T): CB 69.970 69.970 70.792 -0.822 RESID 104 (T): H 8.990 8.990 8.869 0.121 RESID 105 (V): N 125.550 125.550 124.252 1.298 RESID 105 (V): HA 5.340 5.340 4.959 0.381 RESID 105 (V): CA 60.350 60.350 59.524 0.826 RESID 105 (V): CB 36.330 36.330 35.050 1.280 RESID 105 (V): H 8.080 8.080 8.976 -0.896 RESID 106 (R): N 123.070 123.070 125.163 -2.093 RESID 106 (R): HA 5.010 5.010 4.730 0.280 RESID 106 (R): CA 54.550 54.550 54.989 -0.439 RESID 106 (R): CB 34.020 34.020 32.031 1.989 RESID 106 (R): H 9.420 9.420 8.432 0.988 RESID 107 (E): N 118.990 118.990 123.735 -4.745 RESID 107 (E): HA 4.850 4.850 4.782 0.068 RESID 107 (E): CA 54.070 54.070 54.775 -0.705 RESID 107 (E): CB 33.990 33.990 34.777 -0.787 RESID 107 (E): H 8.530 8.530 8.474 0.056 RESID 108 (I): N 122.850 122.850 122.813 0.037 RESID 108 (I): HA 4.740 4.740 4.441 0.299 RESID 108 (I): CA 58.550 58.550 59.644 -1.094 RESID 108 (I): CB 36.080 36.080 40.512 -4.432 RESID 108 (I): H 8.790 8.790 8.503 0.287 RESID 109 (I): N 128.170 128.170 123.422 4.748 RESID 109 (I): HA 4.170 4.170 4.675 -0.505 RESID 109 (I): CA 60.390 60.390 59.463 0.927 RESID 109 (I): CB 38.780 38.780 40.219 -1.439 RESID 109 (I): H 8.830 8.830 8.737 0.093 RESID 110 (G): N 117.990 117.990 114.786 3.204 RESID 110 (G): CA 47.160 47.160 47.272 -0.112 RESID 110 (G): H 9.070 9.070 8.837 0.233 RESID 111 (D): N 122.420 122.420 125.610 -3.190 RESID 111 (D): HA 4.690 4.690 4.917 -0.227 RESID 111 (D): CA 53.830 53.830 53.684 0.146 RESID 111 (D): CB 41.200 41.200 42.091 -0.891 RESID 111 (D): H 8.680 8.680 8.480 0.200 RESID 112 (E): N 116.940 116.940 117.997 -1.057 RESID 112 (E): HA 5.060 5.060 4.918 0.142 RESID 112 (E): CA 54.960 54.960 55.073 -0.113 RESID 112 (E): CB 32.750 32.750 32.711 0.039 RESID 112 (E): H 7.880 7.880 8.386 -0.506 RESID 113 (L): N 122.220 122.220 123.784 -1.564 RESID 113 (L): HA 4.300 4.300 4.186 0.114 RESID 113 (L): CA 53.740 53.740 54.426 -0.686 RESID 113 (L): CB 41.550 41.550 43.400 -1.850 RESID 113 (L): H 7.820 7.820 8.120 -0.300 RESID 114 (V): N 126.870 126.870 117.054 9.816 RESID 114 (V): HA 4.440 4.440 5.064 -0.624 RESID 114 (V): CA 61.630 61.630 59.374 2.256 RESID 114 (V): CB 32.880 32.880 35.431 -2.551 RESID 114 (V): H 9.260 9.260 8.652 0.608 RESID 115 (Q): N 128.730 128.730 122.975 5.755 RESID 115 (Q): HA 5.710 5.710 5.164 0.546 RESID 115 (Q): CA 52.880 52.880 54.983 -2.103 RESID 115 (Q): CB 29.350 29.350 33.043 -3.693 RESID 115 (Q): H 9.330 9.330 8.425 0.905 RESID 116 (T): N 119.280 119.280 123.354 -4.074 RESID 116 (T): HA 4.860 4.860 4.957 -0.097 RESID 116 (T): CA 60.640 60.640 62.494 -1.854 RESID 116 (T): CB 69.900 69.900 69.867 0.033 RESID 116 (T): H 8.730 8.730 8.663 0.067 RESID 117 (Y): N 125.080 125.080 125.186 -0.106 RESID 117 (Y): HA 5.130 5.130 5.458 -0.328 RESID 117 (Y): CA 54.280 54.280 56.038 -1.758 RESID 117 (Y): CB 42.420 42.420 42.002 0.418 RESID 117 (Y): H 9.340 9.340 9.582 -0.242 RESID 118 (V): N 118.870 118.870 119.835 -0.965 RESID 118 (V): HA 5.270 5.270 5.012 0.258 RESID 118 (V): CA 61.600 61.600 60.819 0.781 RESID 118 (V): CB 34.520 34.520 33.475 1.045 RESID 118 (V): H 9.110 9.110 9.458 -0.348 RESID 119 (Y): N 126.230 126.230 128.281 -2.051 RESID 119 (Y): HA 4.820 4.820 4.764 0.056 RESID 119 (Y): CA 57.640 57.640 56.395 1.245 RESID 119 (Y): CB 43.290 43.290 40.459 2.832 RESID 119 (Y): H 9.000 9.000 9.085 -0.085 RESID 120 (E): N 124.300 124.300 126.682 -2.382 RESID 120 (E): HA 3.330 3.330 3.861 -0.531 RESID 120 (E): CA 55.590 55.590 57.088 -1.498 RESID 120 (E): CB 28.430 28.430 28.159 0.271 RESID 120 (E): H 9.490 9.490 8.941 0.549 RESID 121 (G): N 100.550 100.550 105.317 -4.767 RESID 121 (G): CA 45.060 45.060 45.378 -0.318 RESID 121 (G): H 8.320 8.320 8.726 -0.406 RESID 122 (V): N 122.020 122.020 118.848 3.172 RESID 122 (V): HA 4.130 4.130 4.303 -0.173 RESID 122 (V): CA 62.200 62.200 61.344 0.856 RESID 122 (V): CB 32.490 32.490 33.758 -1.268 RESID 122 (V): H 8.280 8.280 7.667 0.613 RESID 123 (E): N 125.550 125.550 129.444 -3.894 RESID 123 (E): HA 5.670 5.670 5.258 0.412 RESID 123 (E): CA 53.570 53.570 55.540 -1.970 RESID 123 (E): CB 32.600 32.600 30.464 2.136 RESID 123 (E): H 8.580 8.580 8.858 -0.278 RESID 124 (A): N 124.610 124.610 129.410 -4.800 RESID 124 (A): HA 5.030 5.030 5.018 0.012 RESID 124 (A): CA 50.150 50.150 50.668 -0.518 RESID 124 (A): CB 23.570 23.570 22.978 0.592 RESID 124 (A): H 9.170 9.170 9.155 0.015 RESID 125 (K): N 114.180 114.180 117.450 -3.270 RESID 125 (K): HA 5.400 5.400 5.397 0.003 RESID 125 (K): CA 54.350 54.350 54.435 -0.085 RESID 125 (K): CB 37.640 37.640 36.338 1.302 RESID 125 (K): H 8.550 8.550 8.583 -0.033 RESID 126 (R): N 117.910 117.910 120.195 -2.285 RESID 126 (R): HA 4.680 4.680 4.455 0.225 RESID 126 (R): CA 56.600 56.600 54.864 1.736 RESID 126 (R): CB 33.400 33.400 32.694 0.706 RESID 126 (R): H 9.050 9.050 8.114 0.936 RESID 127 (I): N 121.400 121.400 124.770 -3.370 RESID 127 (I): HA 4.920 4.920 4.359 0.561 RESID 127 (I): CA 60.960 60.960 60.581 0.379 RESID 127 (I): CB 39.800 39.800 38.294 1.506 RESID 127 (I): H 8.650 8.650 7.968 0.682 RESID 128 (F): N 125.030 125.030 128.248 -3.218 RESID 128 (F): HA 5.170 5.170 4.981 0.189 RESID 128 (F): CA 55.610 55.610 56.549 -0.939 RESID 128 (F): CB 42.680 42.680 40.495 2.185 RESID 128 (F): H 10.010 10.010 8.805 1.205 RESID 129 (K): N 117.030 117.030 122.674 -5.644 RESID 129 (K): HA 5.250 5.250 4.982 0.268 RESID 129 (K): CA 54.170 54.170 54.305 -0.135 RESID 129 (K): CB 36.400 36.400 36.147 0.253 RESID 129 (K): H 8.810 8.810 8.510 0.300 RESID 130 (K): N 121.620 121.620 123.937 -2.317 RESID 130 (K): HA 4.110 4.110 4.071 0.039 RESID 130 (K): CA 56.870 56.870 57.783 -0.913 RESID 130 (K): CB 32.660 32.660 32.064 0.596 RESID 130 (K): H 9.030 9.030 8.818 0.212 N HA C CA CB H RESID -3 (V): 2.664 -0.216 ----- 0.465 -2.058 -0.756 RESID -2 (G): 0.873 ----- ----- 0.653 ----- -0.307 RESID -1 (T): -1.598 -0.059 ----- -0.269 0.109 -0.299 RESID 0 (Q): -5.697 -0.236 ----- -0.496 -1.072 -0.131 RESID 1 (A): -1.383 -0.455 ----- 1.091 -0.527 -0.436 RESID 2 (F): -6.450 -0.235 ----- -0.506 0.035 -0.129 RESID 3 (D): -2.146 -0.109 ----- -1.018 -0.625 -1.022 RESID 4 (S): 2.184 -0.554 ----- 1.908 -1.537 -0.481 RESID 5 (T): -3.714 -0.012 ----- 0.796 -1.137 -0.172 RESID 6 (W): -0.367 -0.040 ----- 0.191 1.196 0.383 RESID 7 (K): 0.060 0.467 ----- -0.311 0.323 0.733 RESID 8 (V): 3.558 -0.596 ----- -0.668 -0.351 0.631 RESID 9 (D): -2.489 -0.032 ----- 0.211 3.124 1.363 RESID 10 (R): -3.886 0.191 ----- -0.483 -0.786 0.205 RESID 11 (S): -2.465 0.451 ----- -0.197 0.147 0.141 RESID 12 (E): 0.293 0.013 ----- -1.292 0.737 0.448 RESID 13 (N): -0.421 0.129 ----- -0.284 1.281 0.258 RESID 14 (Y): -1.503 0.286 ----- -2.010 1.373 -0.453 RESID 15 (D): 0.065 -0.181 ----- 0.210 1.087 -0.473 RESID 16 (K): -2.636 -0.067 ----- -0.971 -1.099 0.488 RESID 17 (F): -0.643 -0.193 ----- -0.566 1.329 0.095 RESID 18 (M): -0.529 -0.948 ----- 1.345 2.075 0.122 RESID 19 (E): -1.031 -0.280 ----- -0.024 0.025 -0.094 RESID 20 (K): 1.750 -0.020 ----- -1.823 -0.941 -0.169 RESID 21 (M): -2.304 -0.621 ----- -2.211 -0.647 -0.033 RESID 22 (G): 0.513 ----- ----- 0.516 ----- 0.110 RESID 23 (V): -0.452 -0.287 ----- -0.376 -0.214 -0.321 RESID 24 (N): 2.900 -0.333 ----- 1.116 -0.999 0.435 RESID 25 (I): -2.312 -0.163 ----- 0.149 0.382 -0.107 RESID 26 (V): 1.786 -0.123 ----- 0.145 0.248 -0.335 RESID 27 (K): -2.743 0.051 ----- -0.578 0.681 0.238 RESID 28 (R): -0.773 -0.396 ----- 0.656 0.362 0.177 RESID 29 (K): -2.199 -0.196 ----- -0.804 -0.588 0.351 RESID 30 (L): 2.597 -0.522 ----- -0.014 0.586 -0.288 RESID 31 (A): -1.513 -0.219 ----- 0.222 0.531 0.777 RESID 32 (A): -3.906 -0.273 ----- 0.002 -1.833 -0.253 RESID 33 (H): -0.873 0.179 ----- -2.261 -1.473 -0.118 RESID 34 (D): -3.594 -0.648 ----- -1.130 -1.112 -1.167 RESID 35 (N): 0.355 -0.127 ----- -0.488 0.046 0.395 RESID 36 (L): -4.354 -0.183 ----- 1.204 -0.421 -1.052 RESID 37 (K): -1.287 1.065 ----- -0.525 1.961 1.301 RESID 38 (L): -5.337 0.558 ----- -1.894 1.067 1.125 RESID 39 (T): -0.668 0.203 ----- 0.374 -1.013 0.843 RESID 40 (I): 0.378 0.226 ----- 1.200 1.094 -0.928 RESID 41 (T): -1.618 -0.728 ----- -0.807 0.219 -0.238 RESID 42 (Q): 0.622 -0.253 ----- 0.250 -1.503 0.574 RESID 43 (E): 3.145 -0.241 ----- -1.140 0.891 0.522 RESID 44 (G): 2.181 ----- ----- 1.770 ----- 0.736 RESID 45 (N): 2.509 0.105 ----- -0.374 -1.109 0.025 RESID 46 (K): -1.805 0.004 ----- -0.145 -0.291 0.430 RESID 47 (F): -2.627 -0.239 ----- -0.436 -0.870 0.595 RESID 48 (T): -8.374 -0.575 ----- -0.030 -1.063 -1.109 RESID 49 (V): 3.701 -0.588 ----- 1.983 0.861 0.399 RESID 50 (K): -1.495 0.244 ----- -0.862 -1.282 0.942 RESID 51 (E): 1.272 -0.695 ----- 0.095 -1.884 0.772 RESID 52 (S): -0.939 0.686 ----- -1.710 -0.586 0.708 RESID 53 (S): -1.296 -0.019 ----- -0.004 2.747 0.182 RESID 54 (A): -6.131 -0.158 ----- -1.447 -0.124 0.418 RESID 55 (F): -4.535 -0.397 ----- 2.383 1.309 0.343 RESID 56 (R): -7.332 0.272 ----- -0.053 -2.001 0.333 RESID 57 (N): -5.196 0.249 ----- -0.122 -0.504 -0.264 RESID 58 (I): -3.728 0.016 ----- -0.042 1.447 0.269 RESID 59 (E): 0.069 0.596 ----- -0.614 0.805 0.078 RESID 60 (V): -1.912 -0.150 ----- 0.015 0.585 0.923 RESID 61 (V): -4.057 -0.257 ----- 0.218 -0.030 -0.199 RESID 62 (F): -7.204 -0.184 ----- -0.358 -1.607 -0.991 RESID 63 (E): -1.390 0.728 ----- -0.976 -1.538 0.849 RESID 64 (L): -2.661 0.101 ----- -0.472 -0.255 0.410 RESID 65 (G): -5.566 ----- ----- 0.669 ----- 0.408 RESID 66 (V): 0.080 0.053 ----- 0.997 0.062 -0.139 RESID 67 (T): 5.764 -0.235 ----- 0.159 -0.608 0.411 RESID 68 (F): -2.002 0.006 ----- 0.127 0.099 1.217 RESID 69 (N): -3.769 0.559 ----- -1.097 0.378 -0.184 RESID 70 (Y): -6.776 -0.246 ----- 0.238 0.877 -0.272 RESID 71 (N): -1.415 -0.231 ----- -1.358 -1.325 -0.356 RESID 72 (L): -2.853 -0.660 ----- 0.173 -1.165 0.526 RESID 73 (A): -1.574 -0.574 ----- -0.132 -1.054 0.545 RESID 74 (D): -5.383 -0.334 ----- -2.326 -1.552 -1.501 RESID 75 (G): -0.824 ----- ----- -0.252 ----- 0.374 RESID 76 (T): 2.100 -0.562 ----- 0.910 -1.778 -0.207 RESID 77 (E): 4.963 -0.848 ----- 2.181 -0.926 0.080 RESID 78 (L): -0.375 0.212 ----- -0.196 1.539 0.172 RESID 79 (R): -3.236 -0.026 ----- -0.820 1.058 0.276 RESID 80 (G): 0.610 ----- ----- 1.474 ----- 0.776 RESID 81 (T): -6.059 -0.110 ----- -2.577 1.751 -1.114 RESID 82 (W): -1.256 -0.161 ----- -0.833 0.656 0.139 RESID 83 (S): -1.272 -0.122 ----- -1.109 -0.046 -0.269 RESID 84 (L): -3.748 0.289 ----- -1.093 1.472 0.308 RESID 85 (E): 0.539 -0.134 ----- -0.634 -1.730 -0.175 RESID 86 (G): -0.073 ----- ----- 0.169 ----- 0.103 RESID 87 (N): 0.067 -0.127 ----- -0.434 -1.917 0.311 RESID 88 (K): -3.621 0.179 ----- 0.417 -1.523 -0.375 RESID 89 (L): -2.156 0.298 ----- -1.373 -0.106 -0.495 RESID 90 (I): -1.223 0.210 ----- 1.256 -0.529 0.856 RESID 91 (G): 7.396 ----- ----- 0.848 ----- 1.618 RESID 92 (K): 1.240 -0.521 ----- -0.021 -3.830 -0.736 RESID 93 (F): -0.492 -0.102 ----- -1.058 -0.031 -0.166 RESID 94 (K): -2.287 -0.439 ----- -0.147 -0.245 0.456 RESID 95 (R): -3.203 0.436 ----- -1.568 0.518 0.296 RESID 96 (T): -2.151 -0.181 ----- -0.661 -0.966 -0.456 RESID 97 (D): -2.003 -0.318 ----- -0.926 -2.625 0.649 RESID 98 (N): -0.340 -0.180 ----- -2.058 -0.868 0.202 RESID 99 (G): -2.691 ----- ----- 0.880 ----- -0.157 RESID 100 (N): -1.296 0.106 ----- -0.935 0.250 0.344 RESID 101 (E): -6.278 0.320 ----- 0.320 1.302 0.097 RESID 102 (L): -4.528 -0.103 ----- 1.294 -0.219 0.424 RESID 103 (N): -1.338 0.064 ----- -0.447 -0.249 -0.304 RESID 104 (T): -0.487 0.240 ----- -2.113 -0.822 0.121 RESID 105 (V): 1.298 0.381 ----- 0.826 1.280 -0.896 RESID 106 (R): -2.093 0.280 ----- -0.439 1.989 0.988 RESID 107 (E): -4.745 0.068 ----- -0.705 -0.787 0.056 RESID 108 (I): 0.037 0.299 ----- -1.094 -4.432 0.287 RESID 109 (I): 4.748 -0.505 ----- 0.927 -1.439 0.093 RESID 110 (G): 3.204 ----- ----- -0.112 ----- 0.233 RESID 111 (D): -3.190 -0.227 ----- 0.146 -0.891 0.200 RESID 112 (E): -1.057 0.142 ----- -0.113 0.039 -0.506 RESID 113 (L): -1.564 0.114 ----- -0.686 -1.850 -0.300 RESID 114 (V): 9.816 -0.624 ----- 2.256 -2.551 0.608 RESID 115 (Q): 5.755 0.546 ----- -2.103 -3.693 0.905 RESID 116 (T): -4.074 -0.097 ----- -1.854 0.033 0.067 RESID 117 (Y): -0.106 -0.328 ----- -1.758 0.418 -0.242 RESID 118 (V): -0.965 0.258 ----- 0.781 1.045 -0.348 RESID 119 (Y): -2.051 0.056 ----- 1.245 2.832 -0.085 RESID 120 (E): -2.382 -0.531 ----- -1.498 0.271 0.549 RESID 121 (G): -4.767 ----- ----- -0.318 ----- -0.406 RESID 122 (V): 3.172 -0.173 ----- 0.856 -1.268 0.613 RESID 123 (E): -3.894 0.412 ----- -1.970 2.136 -0.278 RESID 124 (A): -4.800 0.012 ----- -0.518 0.592 0.015 RESID 125 (K): -3.270 0.003 ----- -0.085 1.302 -0.033 RESID 126 (R): -2.285 0.225 ----- 1.736 0.706 0.936 RESID 127 (I): -3.370 0.561 ----- 0.379 1.506 0.682 RESID 128 (F): -3.218 0.189 ----- -0.939 2.185 1.205 RESID 129 (K): -5.644 0.268 ----- -0.135 0.253 0.300 RESID 130 (K): -2.317 0.039 ----- -0.913 0.596 0.212 DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 134 Average Difference: 1.368 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 146 Average Difference: 0.055 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 135 Average Difference: 0.216 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 124 Average Difference: 0.167 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 134 Average Difference: -0.123 +/- 0.561 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 4.931 -0.401 RESID -4 (H): CA 55.270 55.270 54.655 0.615 RESID -4 (H): CB 29.680 29.680 32.006 -2.326 RESID -3 (V): N 120.790 120.790 118.428 2.362 RESID -3 (V): HA 4.030 4.030 4.558 -0.528 RESID -3 (V): CA 61.940 61.940 62.503 -0.563 RESID -3 (V): CB 32.660 32.660 34.278 -1.618 RESID -3 (V): H 8.200 8.200 9.097 -0.897 RESID -2 (G): N 110.930 110.930 112.031 -1.101 RESID -2 (G): CA 44.970 44.970 44.485 0.485 RESID -2 (G): H 8.450 8.450 8.822 -0.372 RESID -1 (T): N 111.340 111.340 114.379 -3.039 RESID -1 (T): HA 4.260 4.260 4.297 -0.037 RESID -1 (T): CA 61.690 61.690 62.507 -0.817 RESID -1 (T): CB 69.110 69.110 69.082 0.028 RESID -1 (T): H 8.060 8.060 8.096 -0.036 RESID 0 (Q): N 120.380 120.380 126.892 -6.512 RESID 0 (Q): HA 4.240 4.240 4.455 -0.215 RESID 0 (Q): CA 55.610 55.610 56.383 -0.773 RESID 0 (Q): CB 28.290 28.290 29.581 -1.291 RESID 0 (Q): H 8.380 8.380 8.553 -0.173 RESID 1 (A): N 121.240 121.240 122.293 -1.053 RESID 1 (A): HA 3.960 3.960 4.425 -0.465 RESID 1 (A): CA 53.590 53.590 52.992 0.598 RESID 1 (A): CB 18.970 18.970 19.482 -0.512 RESID 1 (A): H 8.200 8.200 8.524 -0.324 RESID 2 (F): N 111.160 111.160 117.841 -6.681 RESID 2 (F): HA 4.370 4.370 4.633 -0.263 RESID 2 (F): CA 59.050 59.050 59.031 0.019 RESID 2 (F): CB 38.980 38.980 38.943 0.037 RESID 2 (F): H 8.270 8.270 8.193 0.077 RESID 3 (D): N 117.400 117.400 118.065 -0.665 RESID 3 (D): HA 4.810 4.810 4.833 -0.023 RESID 3 (D): CA 54.350 54.350 54.727 -0.377 RESID 3 (D): CB 39.090 39.090 38.843 0.247 RESID 3 (D): H 7.520 7.520 8.490 -0.970 RESID 4 (S): N 119.700 119.700 116.857 2.843 RESID 4 (S): HA 4.130 4.130 4.595 -0.465 RESID 4 (S): CA 59.050 59.050 57.538 1.512 RESID 4 (S): CB 64.900 64.900 65.577 -0.677 RESID 4 (S): H 8.190 8.190 8.735 -0.545 RESID 5 (T): N 114.600 114.600 117.738 -3.138 RESID 5 (T): HA 5.030 5.030 4.962 0.068 RESID 5 (T): CA 63.030 63.030 62.359 0.671 RESID 5 (T): CB 68.850 68.850 69.284 -0.434 RESID 5 (T): H 8.020 8.020 8.018 0.002 RESID 6 (W): N 127.380 127.380 127.785 -0.405 RESID 6 (W): HA 5.180 5.180 5.215 -0.035 RESID 6 (W): CA 54.830 54.830 54.861 -0.031 RESID 6 (W): CB 31.900 31.900 31.231 0.669 RESID 6 (W): H 9.460 9.460 9.001 0.459 RESID 7 (K): N 121.790 121.790 120.811 0.979 RESID 7 (K): HA 5.380 5.380 5.034 0.346 RESID 7 (K): CA 54.160 54.160 54.578 -0.418 RESID 7 (K): CB 35.590 35.590 34.608 0.982 RESID 7 (K): H 9.880 9.880 9.223 0.657 RESID 8 (V): N 126.780 126.780 121.267 5.513 RESID 8 (V): HA 3.250 3.250 3.903 -0.653 RESID 8 (V): CA 64.100 64.100 64.752 -0.652 RESID 8 (V): CB 31.270 31.270 31.209 0.061 RESID 8 (V): H 8.780 8.780 8.164 0.616 RESID 9 (D): N 126.350 126.350 129.505 -3.155 RESID 9 (D): HA 4.860 4.860 4.843 0.017 RESID 9 (D): CA 55.110 55.110 55.263 -0.153 RESID 9 (D): CB 46.430 46.430 42.888 3.542 RESID 9 (D): H 9.700 9.700 8.411 1.289 RESID 10 (R): N 111.230 111.230 115.956 -4.726 RESID 10 (R): HA 4.670 4.670 4.473 0.197 RESID 10 (R): CA 54.690 54.690 55.194 -0.504 RESID 10 (R): CB 30.910 30.910 31.836 -0.926 RESID 10 (R): H 7.720 7.720 7.763 -0.043 RESID 11 (S): N 111.880 111.880 115.520 -3.640 RESID 11 (S): HA 5.230 5.230 4.936 0.294 RESID 11 (S): CA 56.980 56.980 57.051 -0.071 RESID 11 (S): CB 65.870 65.870 66.473 -0.603 RESID 11 (S): H 8.540 8.540 8.277 0.263 RESID 12 (E): N 121.140 121.140 120.333 0.807 RESID 12 (E): HA 4.660 4.660 4.600 0.060 RESID 12 (E): CA 55.040 55.040 56.317 -1.277 RESID 12 (E): CB 32.660 32.660 32.672 -0.012 RESID 12 (E): H 9.420 9.420 8.523 0.897 RESID 13 (N): N 120.670 120.670 119.080 1.590 RESID 13 (N): HA 4.650 4.650 4.483 0.167 RESID 13 (N): CA 53.830 53.830 54.052 -0.222 RESID 13 (N): CB 39.450 39.450 38.234 1.216 RESID 13 (N): H 9.290 9.290 9.087 0.203 RESID 14 (Y): N 117.970 117.970 119.105 -1.135 RESID 14 (Y): HA 4.400 4.400 4.181 0.219 RESID 14 (Y): CA 58.900 58.900 60.299 -1.399 RESID 14 (Y): CB 39.340 39.340 37.883 1.457 RESID 14 (Y): H 8.290 8.290 8.718 -0.428 RESID 15 (D): N 117.230 117.230 117.339 -0.109 RESID 15 (D): HA 4.060 4.060 4.260 -0.200 RESID 15 (D): CA 58.180 58.180 58.101 0.079 RESID 15 (D): CB 40.730 40.730 39.671 1.059 RESID 15 (D): H 8.510 8.510 8.974 -0.464 RESID 16 (K): N 117.610 117.610 120.058 -2.448 RESID 16 (K): HA 3.970 3.970 4.105 -0.135 RESID 16 (K): CA 57.930 57.930 58.741 -0.811 RESID 16 (K): CB 31.300 31.300 32.541 -1.241 RESID 16 (K): H 7.980 7.980 7.495 0.485 RESID 17 (F): N 119.270 119.270 121.139 -1.869 RESID 17 (F): HA 3.910 3.910 4.135 -0.225 RESID 17 (F): CA 61.490 61.490 61.724 -0.234 RESID 17 (F): CB 40.370 40.370 39.080 1.290 RESID 17 (F): H 7.670 7.670 7.842 -0.172 RESID 18 (M): N 116.410 116.410 117.164 -0.754 RESID 18 (M): HA 3.180 3.180 3.766 -0.586 RESID 18 (M): CA 60.020 60.020 59.129 0.891 RESID 18 (M): CB 34.520 34.520 32.272 2.248 RESID 18 (M): H 8.170 8.170 8.413 -0.243 RESID 19 (E): N 118.730 118.730 119.742 -1.012 RESID 19 (E): HA 3.730 3.730 3.990 -0.260 RESID 19 (E): CA 59.340 59.340 59.071 0.269 RESID 19 (E): CB 29.320 29.320 29.144 0.176 RESID 19 (E): H 8.430 8.430 8.137 0.293 RESID 20 (K): N 121.570 121.570 119.009 2.561 RESID 20 (K): HA 4.020 4.020 4.032 -0.012 RESID 20 (K): CA 56.920 56.920 58.863 -1.943 RESID 20 (K): CB 31.510 31.510 32.457 -0.947 RESID 20 (K): H 7.960 7.960 8.089 -0.129 RESID 21 (M): N 113.100 113.100 114.817 -1.717 RESID 21 (M): HA 3.590 3.590 4.233 -0.643 RESID 21 (M): CA 55.600 55.600 56.481 -0.881 RESID 21 (M): CB 32.600 32.600 33.177 -0.577 RESID 21 (M): H 7.430 7.430 7.530 -0.100 RESID 22 (G): N 106.070 106.070 105.644 0.426 RESID 22 (G): CA 45.070 45.070 44.575 0.495 RESID 22 (G): H 7.640 7.640 7.356 0.284 RESID 23 (V): N 119.820 119.820 120.581 -0.761 RESID 23 (V): HA 3.600 3.600 3.924 -0.324 RESID 23 (V): CA 62.180 62.180 62.312 -0.132 RESID 23 (V): CB 31.880 31.880 32.112 -0.232 RESID 23 (V): H 7.360 7.360 7.520 -0.160 RESID 24 (N): N 126.540 126.540 125.449 1.091 RESID 24 (N): HA 4.320 4.320 4.670 -0.350 RESID 24 (N): CA 53.870 53.870 53.092 0.778 RESID 24 (N): CB 39.540 39.540 40.090 -0.550 RESID 24 (N): H 8.870 8.870 8.336 0.534 RESID 25 (I): N 121.160 121.160 122.860 -1.700 RESID 25 (I): HA 3.640 3.640 3.742 -0.102 RESID 25 (I): CA 64.570 64.570 64.705 -0.135 RESID 25 (I): CB 38.480 38.480 38.158 0.322 RESID 25 (I): H 8.540 8.540 8.627 -0.087 RESID 26 (V): N 119.560 119.560 118.893 0.667 RESID 26 (V): HA 3.620 3.620 3.775 -0.155 RESID 26 (V): CA 65.850 65.850 66.120 -0.270 RESID 26 (V): CB 31.490 31.490 30.507 0.983 RESID 26 (V): H 7.520 7.520 8.023 -0.503 RESID 27 (K): N 117.100 117.100 119.347 -2.247 RESID 27 (K): HA 4.070 4.070 4.027 0.043 RESID 27 (K): CA 58.180 58.180 58.860 -0.680 RESID 27 (K): CB 32.350 32.350 31.664 0.686 RESID 27 (K): H 7.610 7.610 7.400 0.210 RESID 28 (R): N 117.290 117.290 118.528 -1.238 RESID 28 (R): HA 3.800 3.800 4.167 -0.367 RESID 28 (R): CA 59.510 59.510 58.864 0.646 RESID 28 (R): CB 30.540 30.540 30.160 0.380 RESID 28 (R): H 8.490 8.490 8.408 0.082 RESID 29 (K): N 117.320 117.320 119.658 -2.338 RESID 29 (K): HA 3.990 3.990 4.195 -0.205 RESID 29 (K): CA 59.170 59.170 60.094 -0.924 RESID 29 (K): CB 31.870 31.870 32.572 -0.702 RESID 29 (K): H 7.690 7.690 7.698 -0.008 RESID 30 (L): N 117.730 117.730 115.480 2.250 RESID 30 (L): HA 4.020 4.020 4.517 -0.497 RESID 30 (L): CA 56.650 56.650 57.080 -0.430 RESID 30 (L): CB 41.920 41.920 41.527 0.393 RESID 30 (L): H 7.150 7.150 7.466 -0.316 RESID 31 (A): N 119.060 119.060 120.387 -1.327 RESID 31 (A): HA 4.110 4.110 4.364 -0.254 RESID 31 (A): CA 54.360 54.360 54.188 0.172 RESID 31 (A): CB 19.580 19.580 18.887 0.693 RESID 31 (A): H 8.550 8.550 7.807 0.743 RESID 32 (A): N 114.400 114.400 120.414 -6.014 RESID 32 (A): HA 4.100 4.100 4.421 -0.321 RESID 32 (A): CA 53.060 53.060 53.325 -0.265 RESID 32 (A): CB 18.400 18.400 19.813 -1.413 RESID 32 (A): H 7.310 7.310 7.545 -0.235 RESID 33 (H): N 115.590 115.590 118.186 -2.596 RESID 33 (H): HA 4.940 4.940 4.832 0.108 RESID 33 (H): CA 53.230 53.230 56.137 -2.907 RESID 33 (H): CB 28.000 28.000 29.883 -1.883 RESID 33 (H): H 7.590 7.590 7.910 -0.320 RESID 34 (D): N 116.060 116.060 119.924 -3.864 RESID 34 (D): HA 3.930 3.930 4.506 -0.576 RESID 34 (D): CA 54.270 54.270 54.760 -0.490 RESID 34 (D): CB 40.560 40.560 41.266 -0.706 RESID 34 (D): H 7.210 7.210 8.448 -1.238 RESID 35 (N): N 116.630 116.630 117.060 -0.430 RESID 35 (N): HA 4.180 4.180 4.353 -0.173 RESID 35 (N): CA 53.220 53.220 53.800 -0.580 RESID 35 (N): CB 37.190 37.190 37.565 -0.374 RESID 35 (N): H 8.940 8.940 8.583 0.357 RESID 36 (L): N 117.170 117.170 121.826 -4.656 RESID 36 (L): HA 4.280 4.280 4.559 -0.279 RESID 36 (L): CA 56.760 56.760 55.438 1.322 RESID 36 (L): CB 42.220 42.220 42.669 -0.449 RESID 36 (L): H 6.810 6.810 7.796 -0.986 RESID 37 (K): N 126.000 126.000 128.113 -2.113 RESID 37 (K): HA 5.570 5.570 4.506 1.064 RESID 37 (K): CA 54.510 54.510 55.732 -1.222 RESID 37 (K): CB 35.780 35.780 33.814 1.966 RESID 37 (K): H 9.400 9.400 8.035 1.365 RESID 38 (L): N 121.140 121.140 126.139 -4.999 RESID 38 (L): HA 5.530 5.530 5.748 -0.218 RESID 38 (L): CA 52.080 52.080 51.989 0.091 RESID 38 (L): CB 46.180 46.180 44.423 1.757 RESID 38 (L): H 9.290 9.290 8.114 1.176 RESID 39 (T): N 119.420 119.420 117.932 1.488 RESID 39 (T): HA 5.210 5.210 4.988 0.222 RESID 39 (T): CA 62.310 62.310 61.762 0.548 RESID 39 (T): CB 69.740 69.740 71.122 -1.382 RESID 39 (T): H 9.120 9.120 8.155 0.965 RESID 40 (I): N 127.450 127.450 127.305 0.145 RESID 40 (I): HA 4.850 4.850 4.572 0.278 RESID 40 (I): CA 60.870 60.870 59.385 1.485 RESID 40 (I): CB 39.530 39.530 37.956 1.574 RESID 40 (I): H 8.510 8.510 9.453 -0.943 RESID 41 (T): N 119.150 119.150 121.316 -2.166 RESID 41 (T): HA 4.420 4.420 4.693 -0.273 RESID 41 (T): CA 60.460 60.460 61.276 -0.816 RESID 41 (T): CB 71.140 71.140 70.890 0.250 RESID 41 (T): H 8.600 8.600 8.592 0.008 RESID 42 (Q): N 125.710 125.710 125.258 0.452 RESID 42 (Q): HA 4.150 4.150 4.372 -0.222 RESID 42 (Q): CA 54.000 54.000 54.080 -0.080 RESID 42 (Q): CB 29.920 29.920 30.819 -0.899 RESID 42 (Q): H 9.100 9.100 8.429 0.671 RESID 43 (E): N 126.630 126.630 125.206 1.424 RESID 43 (E): HA 4.310 4.310 4.515 -0.205 RESID 43 (E): CA 54.320 54.320 55.593 -1.273 RESID 43 (E): CB 30.850 30.850 30.172 0.678 RESID 43 (E): H 8.780 8.780 8.186 0.594 RESID 44 (G): N 116.100 116.100 113.971 2.129 RESID 44 (G): CA 47.090 47.090 45.215 1.875 RESID 44 (G): H 8.990 8.990 8.235 0.755 RESID 45 (N): N 123.630 123.630 121.076 2.554 RESID 45 (N): HA 4.750 4.750 4.635 0.115 RESID 45 (N): CA 52.670 52.670 53.016 -0.346 RESID 45 (N): CB 38.590 38.590 39.583 -0.993 RESID 45 (N): H 8.740 8.740 8.713 0.027 RESID 46 (K): N 119.030 119.030 120.828 -1.798 RESID 46 (K): HA 4.850 4.850 4.833 0.017 RESID 46 (K): CA 54.960 54.960 55.170 -0.210 RESID 46 (K): CB 34.080 34.080 34.334 -0.254 RESID 46 (K): H 7.840 7.840 7.415 0.425 RESID 47 (F): N 125.000 125.000 127.141 -2.141 RESID 47 (F): HA 4.660 4.660 4.907 -0.247 RESID 47 (F): CA 55.930 55.930 56.304 -0.374 RESID 47 (F): CB 42.540 42.540 43.190 -0.650 RESID 47 (F): H 9.120 9.120 8.397 0.723 RESID 48 (T): N 113.720 113.720 122.424 -8.704 RESID 48 (T): HA 4.730 4.730 5.518 -0.788 RESID 48 (T): CA 61.700 61.700 61.272 0.429 RESID 48 (T): CB 69.690 69.690 69.805 -0.115 RESID 48 (T): H 8.330 8.330 9.188 -0.858 RESID 49 (V): N 126.120 126.120 122.301 3.819 RESID 49 (V): HA 4.680 4.680 5.294 -0.614 RESID 49 (V): CA 60.930 60.930 59.126 1.804 RESID 49 (V): CB 34.310 34.310 34.594 -0.284 RESID 49 (V): H 9.590 9.590 8.871 0.719 RESID 50 (K): N 125.610 125.610 126.781 -1.171 RESID 50 (K): HA 4.860 4.860 4.432 0.428 RESID 50 (K): CA 55.140 55.140 55.515 -0.375 RESID 50 (K): CB 32.410 32.410 33.614 -1.204 RESID 50 (K): H 9.130 9.130 8.254 0.876 RESID 51 (E): N 128.610 128.610 126.429 2.181 RESID 51 (E): HA 4.890 4.890 5.014 -0.124 RESID 51 (E): CA 55.130 55.130 55.074 0.056 RESID 51 (E): CB 31.680 31.680 32.603 -0.923 RESID 51 (E): H 9.040 9.040 9.106 -0.066 RESID 52 (S): N 120.190 120.190 121.703 -1.513 RESID 52 (S): HA 5.480 5.480 4.930 0.550 RESID 52 (S): CA 56.040 56.040 57.207 -1.167 RESID 52 (S): CB 64.850 64.850 63.995 0.855 RESID 52 (S): H 8.980 8.980 8.250 0.730 RESID 53 (S): N 119.490 119.490 119.740 -0.250 RESID 53 (S): HA 4.930 4.930 4.998 -0.068 RESID 53 (S): CA 56.570 56.570 55.577 0.994 RESID 53 (S): CB 68.030 68.030 65.578 2.452 RESID 53 (S): H 9.110 9.110 8.448 0.662 RESID 54 (A): N 117.940 117.940 122.448 -4.508 RESID 54 (A): HA 4.010 4.010 4.152 -0.142 RESID 54 (A): CA 53.400 53.400 54.099 -0.699 RESID 54 (A): CB 18.670 18.670 19.180 -0.510 RESID 54 (A): H 9.160 9.160 8.449 0.711 RESID 55 (F): N 109.930 109.930 115.537 -5.607 RESID 55 (F): HA 4.400 4.400 4.805 -0.405 RESID 55 (F): CA 59.280 59.280 57.641 1.639 RESID 55 (F): CB 40.640 40.640 39.701 0.939 RESID 55 (F): H 8.090 8.090 7.087 1.003 RESID 56 (R): N 110.650 110.650 118.526 -7.876 RESID 56 (R): HA 4.620 4.620 4.604 0.016 RESID 56 (R): CA 55.290 55.290 55.030 0.260 RESID 56 (R): CB 30.110 30.110 32.620 -2.510 RESID 56 (R): H 7.410 7.410 7.967 -0.557 RESID 57 (N): N 116.560 116.560 118.968 -2.408 RESID 57 (N): HA 5.880 5.880 5.576 0.304 RESID 57 (N): CA 52.510 52.510 53.266 -0.756 RESID 57 (N): CB 40.590 40.590 41.119 -0.529 RESID 57 (N): H 8.400 8.400 8.533 -0.133 RESID 58 (I): N 115.310 115.310 119.449 -4.139 RESID 58 (I): HA 4.840 4.840 4.702 0.138 RESID 58 (I): CA 59.420 59.420 59.749 -0.329 RESID 58 (I): CB 43.320 43.320 42.415 0.905 RESID 58 (I): H 8.930 8.930 9.041 -0.111 RESID 59 (E): N 121.660 121.660 122.273 -0.613 RESID 59 (E): HA 5.270 5.270 4.911 0.359 RESID 59 (E): CA 54.740 54.740 54.589 0.151 RESID 59 (E): CB 32.490 32.490 31.731 0.759 RESID 59 (E): H 8.520 8.520 8.424 0.096 RESID 60 (V): N 126.240 126.240 123.967 2.273 RESID 60 (V): HA 4.380 4.380 4.460 -0.080 RESID 60 (V): CA 60.910 60.910 61.002 -0.092 RESID 60 (V): CB 34.970 34.970 33.557 1.413 RESID 60 (V): H 9.410 9.410 8.841 0.569 RESID 61 (V): N 123.830 123.830 127.925 -4.095 RESID 61 (V): HA 5.080 5.080 5.321 -0.241 RESID 61 (V): CA 59.630 59.630 59.355 0.275 RESID 61 (V): CB 34.130 34.130 34.223 -0.093 RESID 61 (V): H 8.150 8.150 8.255 -0.105 RESID 62 (F): N 120.290 120.290 127.189 -6.899 RESID 62 (F): HA 4.810 4.810 4.849 -0.039 RESID 62 (F): CA 54.990 54.990 55.469 -0.479 RESID 62 (F): CB 41.030 41.030 42.311 -1.281 RESID 62 (F): H 8.460 8.460 9.343 -0.883 RESID 63 (E): N 118.730 118.730 119.439 -0.709 RESID 63 (E): HA 5.280 5.280 4.536 0.744 RESID 63 (E): CA 52.970 52.970 54.110 -1.140 RESID 63 (E): CB 32.210 32.210 33.951 -1.741 RESID 63 (E): H 9.550 9.550 8.420 1.130 RESID 64 (L): N 123.330 123.330 125.326 -1.996 RESID 64 (L): HA 4.440 4.440 4.180 0.260 RESID 64 (L): CA 56.010 56.010 56.371 -0.361 RESID 64 (L): CB 41.010 41.010 41.192 -0.182 RESID 64 (L): H 8.820 8.820 8.240 0.580 RESID 65 (G): N 107.110 107.110 112.605 -5.495 RESID 65 (G): CA 45.720 45.720 45.027 0.693 RESID 65 (G): H 9.290 9.290 8.686 0.604 RESID 66 (V): N 120.770 120.770 120.401 0.369 RESID 66 (V): HA 4.310 4.310 4.280 0.030 RESID 66 (V): CA 61.880 61.880 60.808 1.072 RESID 66 (V): CB 32.490 32.490 32.486 0.005 RESID 66 (V): H 7.930 7.930 7.941 -0.011 RESID 67 (T): N 128.110 128.110 123.298 4.812 RESID 67 (T): HA 4.260 4.260 4.682 -0.422 RESID 67 (T): CA 63.800 63.800 63.510 0.290 RESID 67 (T): CB 68.540 68.540 69.420 -0.880 RESID 67 (T): H 8.740 8.740 8.363 0.377 RESID 68 (F): N 124.070 124.070 124.366 -0.296 RESID 68 (F): HA 5.060 5.060 4.968 0.092 RESID 68 (F): CA 55.500 55.500 55.548 -0.048 RESID 68 (F): CB 41.700 41.700 41.245 0.455 RESID 68 (F): H 9.510 9.510 8.150 1.360 RESID 69 (N): N 114.950 114.950 118.701 -3.751 RESID 69 (N): HA 5.590 5.590 4.961 0.629 RESID 69 (N): CA 51.210 51.210 52.059 -0.850 RESID 69 (N): CB 40.310 40.310 39.999 0.311 RESID 69 (N): H 8.380 8.380 8.462 -0.082 RESID 70 (Y): N 121.350 121.350 128.540 -7.190 RESID 70 (Y): HA 4.580 4.580 4.794 -0.214 RESID 70 (Y): CA 57.050 57.050 57.035 0.015 RESID 70 (Y): CB 42.920 42.920 41.740 1.179 RESID 70 (Y): H 8.840 8.840 8.923 -0.083 RESID 71 (N): N 122.380 122.380 123.323 -0.943 RESID 71 (N): HA 5.300 5.300 5.074 0.226 RESID 71 (N): CA 50.690 50.690 52.268 -1.578 RESID 71 (N): CB 39.710 39.710 41.043 -1.333 RESID 71 (N): H 7.700 7.700 8.089 -0.389 RESID 72 (L): N 119.670 119.670 121.402 -1.732 RESID 72 (L): HA 3.920 3.920 4.474 -0.554 RESID 72 (L): CA 53.870 53.870 53.624 0.246 RESID 72 (L): CB 42.430 42.430 43.722 -1.292 RESID 72 (L): H 8.940 8.940 8.158 0.782 RESID 73 (A): N 119.960 119.960 122.038 -2.078 RESID 73 (A): HA 3.650 3.650 4.085 -0.435 RESID 73 (A): CA 53.880 53.880 54.334 -0.454 RESID 73 (A): CB 17.180 17.180 18.719 -1.539 RESID 73 (A): H 8.990 8.990 8.406 0.584 RESID 74 (D): N 111.540 111.540 116.682 -5.142 RESID 74 (D): HA 4.260 4.260 4.590 -0.330 RESID 74 (D): CA 52.380 52.380 54.192 -1.812 RESID 74 (D): CB 39.780 39.780 40.845 -1.065 RESID 74 (D): H 7.020 7.020 8.160 -1.140 RESID 75 (G): N 107.000 107.000 107.744 -0.744 RESID 75 (G): CA 44.450 44.450 44.746 -0.296 RESID 75 (G): H 7.840 7.840 7.407 0.433 RESID 76 (T): N 117.960 117.960 118.401 -0.441 RESID 76 (T): HA 3.650 3.650 4.299 -0.649 RESID 76 (T): CA 64.550 64.550 63.400 1.150 RESID 76 (T): CB 67.610 67.610 69.329 -1.718 RESID 76 (T): H 7.680 7.680 7.922 -0.242 RESID 77 (E): N 128.000 128.000 126.152 1.848 RESID 77 (E): HA 4.560 4.560 5.287 -0.727 RESID 77 (E): CA 56.570 56.570 54.675 1.895 RESID 77 (E): CB 31.150 31.150 32.004 -0.854 RESID 77 (E): H 8.640 8.640 8.472 0.168 RESID 78 (L): N 123.760 123.760 121.785 1.975 RESID 78 (L): HA 5.250 5.250 4.927 0.323 RESID 78 (L): CA 52.490 52.490 52.578 -0.088 RESID 78 (L): CB 46.070 46.070 44.570 1.500 RESID 78 (L): H 9.220 9.220 9.099 0.121 RESID 79 (R): N 117.190 117.190 121.025 -3.835 RESID 79 (R): HA 5.320 5.320 5.293 0.027 RESID 79 (R): CA 54.120 54.120 54.804 -0.684 RESID 79 (R): CB 33.520 33.520 31.934 1.586 RESID 79 (R): H 8.410 8.410 8.119 0.291 RESID 80 (G): N 113.350 113.350 113.130 0.220 RESID 80 (G): CA 46.620 46.620 45.427 1.193 RESID 80 (G): H 8.820 8.820 8.132 0.688 RESID 81 (T): N 104.250 104.250 111.174 -6.924 RESID 81 (T): HA 4.510 4.510 4.760 -0.250 RESID 81 (T): CA 58.690 58.690 61.804 -3.114 RESID 81 (T): CB 72.560 72.560 71.495 1.065 RESID 81 (T): H 6.710 6.710 8.106 -1.396 RESID 82 (W): N 118.870 118.870 120.840 -1.970 RESID 82 (W): HA 5.270 5.270 5.434 -0.164 RESID 82 (W): CA 55.490 55.490 56.629 -1.139 RESID 82 (W): CB 33.880 33.880 32.993 0.887 RESID 82 (W): H 9.080 9.080 9.014 0.066 RESID 83 (S): N 113.700 113.700 113.571 0.129 RESID 83 (S): HA 4.700 4.700 4.996 -0.296 RESID 83 (S): CA 57.220 57.220 57.718 -0.498 RESID 83 (S): CB 65.420 65.420 65.910 -0.490 RESID 83 (S): H 9.010 9.010 9.362 -0.352 RESID 84 (L): N 124.080 124.080 122.018 2.062 RESID 84 (L): HA 5.120 5.120 5.181 -0.061 RESID 84 (L): CA 54.090 54.090 54.670 -0.580 RESID 84 (L): CB 44.690 44.690 45.293 -0.603 RESID 84 (L): H 8.900 8.900 8.385 0.515 RESID 85 (E): N 126.190 126.190 125.532 0.658 RESID 85 (E): HA 4.540 4.540 4.739 -0.199 RESID 85 (E): CA 54.770 54.770 55.294 -0.524 RESID 85 (E): CB 30.930 30.930 32.811 -1.881 RESID 85 (E): H 8.920 8.920 8.951 -0.031 RESID 86 (G): N 115.800 115.800 114.511 1.289 RESID 86 (G): CA 47.380 47.380 47.290 0.090 RESID 86 (G): H 9.010 9.010 8.864 0.146 RESID 87 (N): N 121.240 121.240 120.912 0.328 RESID 87 (N): HA 4.760 4.760 4.900 -0.140 RESID 87 (N): CA 52.420 52.420 52.749 -0.329 RESID 87 (N): CB 38.530 38.530 40.274 -1.744 RESID 87 (N): H 8.710 8.710 8.598 0.112 RESID 88 (K): N 116.790 116.790 120.277 -3.487 RESID 88 (K): HA 4.920 4.920 4.750 0.170 RESID 88 (K): CA 55.180 55.180 54.849 0.331 RESID 88 (K): CB 35.580 35.580 37.092 -1.512 RESID 88 (K): H 7.950 7.950 8.048 -0.098 RESID 89 (L): N 121.450 121.450 122.676 -1.226 RESID 89 (L): HA 4.920 4.920 4.901 0.019 RESID 89 (L): CA 52.930 52.930 54.353 -1.423 RESID 89 (L): CB 43.690 43.690 44.156 -0.466 RESID 89 (L): H 8.420 8.420 8.855 -0.435 RESID 90 (I): N 123.300 123.300 124.013 -0.713 RESID 90 (I): HA 4.590 4.590 4.246 0.344 RESID 90 (I): CA 59.410 59.410 58.121 1.289 RESID 90 (I): CB 38.110 38.110 39.018 -0.908 RESID 90 (I): H 9.560 9.560 9.302 0.258 RESID 91 (G): N 120.120 120.120 112.335 7.785 RESID 91 (G): CA 44.470 44.470 43.492 0.978 RESID 91 (G): H 9.740 9.740 7.951 1.789 RESID 92 (K): N 126.120 126.120 126.102 0.018 RESID 92 (K): HA 4.680 4.680 5.389 -0.709 RESID 92 (K): CA 55.060 55.060 54.118 0.942 RESID 92 (K): CB 33.350 33.350 36.828 -3.478 RESID 92 (K): H 7.720 7.720 8.278 -0.558 RESID 93 (F): N 120.950 120.950 121.120 -0.170 RESID 93 (F): HA 4.990 4.990 4.816 0.174 RESID 93 (F): CA 55.450 55.450 56.916 -1.466 RESID 93 (F): CB 43.650 43.650 43.675 -0.025 RESID 93 (F): H 8.290 8.290 8.643 -0.353 RESID 94 (K): N 118.490 118.490 120.275 -1.785 RESID 94 (K): HA 4.980 4.980 5.439 -0.459 RESID 94 (K): CA 54.660 54.660 54.558 0.102 RESID 94 (K): CB 36.030 36.030 35.934 0.096 RESID 94 (K): H 8.770 8.770 8.222 0.548 RESID 95 (R): N 121.240 121.240 123.748 -2.508 RESID 95 (R): HA 4.710 4.710 4.292 0.418 RESID 95 (R): CA 55.870 55.870 57.409 -1.539 RESID 95 (R): CB 31.260 31.260 30.841 0.419 RESID 95 (R): H 8.660 8.660 8.355 0.305 RESID 96 (T): N 115.940 115.940 117.597 -1.657 RESID 96 (T): HA 4.000 4.000 4.164 -0.164 RESID 96 (T): CA 63.560 63.560 64.769 -1.209 RESID 96 (T): CB 67.770 67.770 69.075 -1.305 RESID 96 (T): H 8.430 8.430 8.846 -0.416 RESID 97 (D): N 119.670 119.670 121.557 -1.887 RESID 97 (D): HA 4.230 4.230 4.459 -0.229 RESID 97 (D): CA 55.520 55.520 56.552 -1.032 RESID 97 (D): CB 38.360 38.360 40.999 -2.639 RESID 97 (D): H 9.000 9.000 8.495 0.505 RESID 98 (N): N 114.990 114.990 115.362 -0.372 RESID 98 (N): HA 4.680 4.680 4.761 -0.081 RESID 98 (N): CA 51.220 51.220 53.357 -2.137 RESID 98 (N): CB 38.980 38.980 40.199 -1.219 RESID 98 (N): H 8.580 8.580 8.578 0.002 RESID 99 (G): N 106.800 106.800 108.681 -1.881 RESID 99 (G): CA 45.880 45.880 44.699 1.181 RESID 99 (G): H 7.730 7.730 7.947 -0.217 RESID 100 (N): N 117.650 117.650 118.967 -1.317 RESID 100 (N): HA 4.630 4.630 4.581 0.049 RESID 100 (N): CA 52.450 52.450 53.215 -0.765 RESID 100 (N): CB 38.950 38.950 38.846 0.104 RESID 100 (N): H 8.380 8.380 8.313 0.067 RESID 101 (E): N 118.040 118.040 124.970 -6.930 RESID 101 (E): HA 4.690 4.690 4.479 0.211 RESID 101 (E): CA 56.420 56.420 56.123 0.297 RESID 101 (E): CB 31.470 31.470 30.134 1.336 RESID 101 (E): H 8.650 8.650 8.501 0.149 RESID 102 (L): N 123.950 123.950 128.525 -4.575 RESID 102 (L): HA 5.080 5.080 5.169 -0.089 RESID 102 (L): CA 54.980 54.980 53.690 1.290 RESID 102 (L): CB 45.410 45.410 45.847 -0.437 RESID 102 (L): H 8.880 8.880 8.990 -0.110 RESID 103 (N): N 121.950 121.950 122.864 -0.914 RESID 103 (N): HA 5.580 5.580 5.626 -0.046 RESID 103 (N): CA 51.680 51.680 52.029 -0.349 RESID 103 (N): CB 41.720 41.720 41.898 -0.178 RESID 103 (N): H 8.440 8.440 8.711 -0.271 RESID 104 (T): N 115.340 115.340 116.436 -1.096 RESID 104 (T): HA 5.560 5.560 5.119 0.441 RESID 104 (T): CA 57.860 57.860 59.782 -1.922 RESID 104 (T): CB 69.970 69.970 70.221 -0.251 RESID 104 (T): H 8.990 8.990 8.748 0.242 RESID 105 (V): N 125.550 125.550 125.923 -0.373 RESID 105 (V): HA 5.340 5.340 4.731 0.609 RESID 105 (V): CA 60.350 60.350 60.116 0.234 RESID 105 (V): CB 36.330 36.330 34.376 1.954 RESID 105 (V): H 8.080 8.080 8.916 -0.836 RESID 106 (R): N 123.070 123.070 125.326 -2.256 RESID 106 (R): HA 5.010 5.010 4.944 0.066 RESID 106 (R): CA 54.550 54.550 55.111 -0.561 RESID 106 (R): CB 34.020 34.020 31.813 2.207 RESID 106 (R): H 9.420 9.420 8.371 1.048 RESID 107 (E): N 118.990 118.990 124.202 -5.212 RESID 107 (E): HA 4.850 4.850 4.808 0.042 RESID 107 (E): CA 54.070 54.070 54.760 -0.690 RESID 107 (E): CB 33.990 33.990 34.771 -0.781 RESID 107 (E): H 8.530 8.530 8.636 -0.106 RESID 108 (I): N 122.850 122.850 122.342 0.508 RESID 108 (I): HA 4.740 4.740 4.420 0.320 RESID 108 (I): CA 58.550 58.550 60.223 -1.673 RESID 108 (I): CB 36.080 36.080 40.403 -4.323 RESID 108 (I): H 8.790 8.790 8.537 0.253 RESID 109 (I): N 128.170 128.170 129.045 -0.875 RESID 109 (I): HA 4.170 4.170 4.453 -0.283 RESID 109 (I): CA 60.390 60.390 60.073 0.317 RESID 109 (I): CB 38.780 38.780 38.850 -0.070 RESID 109 (I): H 8.830 8.830 8.589 0.241 RESID 110 (G): N 117.990 117.990 118.044 -0.054 RESID 110 (G): CA 47.160 47.160 46.929 0.231 RESID 110 (G): H 9.070 9.070 8.803 0.267 RESID 111 (D): N 122.420 122.420 126.733 -4.313 RESID 111 (D): HA 4.690 4.690 4.973 -0.283 RESID 111 (D): CA 53.830 53.830 53.603 0.227 RESID 111 (D): CB 41.200 41.200 41.987 -0.787 RESID 111 (D): H 8.680 8.680 8.435 0.245 RESID 112 (E): N 116.940 116.940 117.910 -0.970 RESID 112 (E): HA 5.060 5.060 4.823 0.237 RESID 112 (E): CA 54.960 54.960 54.940 0.020 RESID 112 (E): CB 32.750 32.750 33.504 -0.754 RESID 112 (E): H 7.880 7.880 8.026 -0.146 RESID 113 (L): N 122.220 122.220 124.747 -2.527 RESID 113 (L): HA 4.300 4.300 4.152 0.148 RESID 113 (L): CA 53.740 53.740 54.763 -1.023 RESID 113 (L): CB 41.550 41.550 43.271 -1.721 RESID 113 (L): H 7.820 7.820 8.260 -0.440 RESID 114 (V): N 126.870 126.870 116.787 10.083 RESID 114 (V): HA 4.440 4.440 5.010 -0.570 RESID 114 (V): CA 61.630 61.630 59.495 2.135 RESID 114 (V): CB 32.880 32.880 35.114 -2.234 RESID 114 (V): H 9.260 9.260 8.915 0.345 RESID 115 (Q): N 128.730 128.730 123.973 4.757 RESID 115 (Q): HA 5.710 5.710 5.279 0.431 RESID 115 (Q): CA 52.880 52.880 54.859 -1.979 RESID 115 (Q): CB 29.350 29.350 32.033 -2.683 RESID 115 (Q): H 9.330 9.330 8.404 0.926 RESID 116 (T): N 119.280 119.280 123.668 -4.388 RESID 116 (T): HA 4.860 4.860 4.895 -0.035 RESID 116 (T): CA 60.640 60.640 63.047 -2.407 RESID 116 (T): CB 69.900 69.900 69.708 0.192 RESID 116 (T): H 8.730 8.730 8.214 0.516 RESID 117 (Y): N 125.080 125.080 126.431 -1.351 RESID 117 (Y): HA 5.130 5.130 5.400 -0.270 RESID 117 (Y): CA 54.280 54.280 56.419 -2.139 RESID 117 (Y): CB 42.420 42.420 41.568 0.852 RESID 117 (Y): H 9.340 9.340 9.448 -0.108 RESID 118 (V): N 118.870 118.870 120.613 -1.743 RESID 118 (V): HA 5.270 5.270 5.006 0.264 RESID 118 (V): CA 61.600 61.600 60.764 0.836 RESID 118 (V): CB 34.520 34.520 32.920 1.600 RESID 118 (V): H 9.110 9.110 9.469 -0.359 RESID 119 (Y): N 126.230 126.230 129.063 -2.833 RESID 119 (Y): HA 4.820 4.820 4.996 -0.176 RESID 119 (Y): CA 57.640 57.640 56.308 1.332 RESID 119 (Y): CB 43.290 43.290 41.231 2.059 RESID 119 (Y): H 9.000 9.000 9.406 -0.406 RESID 120 (E): N 124.300 124.300 127.705 -3.405 RESID 120 (E): HA 3.330 3.330 3.780 -0.450 RESID 120 (E): CA 55.590 55.590 57.110 -1.520 RESID 120 (E): CB 28.430 28.430 27.320 1.110 RESID 120 (E): H 9.490 9.490 9.293 0.197 RESID 121 (G): N 100.550 100.550 104.077 -3.527 RESID 121 (G): CA 45.060 45.060 45.059 0.001 RESID 121 (G): H 8.320 8.320 8.600 -0.280 RESID 122 (V): N 122.020 122.020 124.150 -2.130 RESID 122 (V): HA 4.130 4.130 4.118 0.012 RESID 122 (V): CA 62.200 62.200 63.006 -0.806 RESID 122 (V): CB 32.490 32.490 31.467 1.023 RESID 122 (V): H 8.280 8.280 7.919 0.361 RESID 123 (E): N 125.550 125.550 130.313 -4.763 RESID 123 (E): HA 5.670 5.670 5.086 0.584 RESID 123 (E): CA 53.570 53.570 54.983 -1.413 RESID 123 (E): CB 32.600 32.600 30.820 1.780 RESID 123 (E): H 8.580 8.580 8.764 -0.184 RESID 124 (A): N 124.610 124.610 129.762 -5.152 RESID 124 (A): HA 5.030 5.030 4.727 0.303 RESID 124 (A): CA 50.150 50.150 50.837 -0.687 RESID 124 (A): CB 23.570 23.570 22.484 1.086 RESID 124 (A): H 9.170 9.170 9.165 0.005 RESID 125 (K): N 114.180 114.180 118.239 -4.059 RESID 125 (K): HA 5.400 5.400 5.040 0.360 RESID 125 (K): CA 54.350 54.350 54.925 -0.575 RESID 125 (K): CB 37.640 37.640 36.204 1.436 RESID 125 (K): H 8.550 8.550 8.154 0.396 RESID 126 (R): N 117.910 117.910 122.026 -4.116 RESID 126 (R): HA 4.680 4.680 4.413 0.267 RESID 126 (R): CA 56.600 56.600 54.883 1.717 RESID 126 (R): CB 33.400 33.400 32.003 1.397 RESID 126 (R): H 9.050 9.050 8.013 1.037 RESID 127 (I): N 121.400 121.400 125.989 -4.589 RESID 127 (I): HA 4.920 4.920 4.443 0.477 RESID 127 (I): CA 60.960 60.960 60.509 0.451 RESID 127 (I): CB 39.800 39.800 38.626 1.174 RESID 127 (I): H 8.650 8.650 7.932 0.718 RESID 128 (F): N 125.030 125.030 127.570 -2.540 RESID 128 (F): HA 5.170 5.170 5.208 -0.038 RESID 128 (F): CA 55.610 55.610 56.420 -0.810 RESID 128 (F): CB 42.680 42.680 40.988 1.692 RESID 128 (F): H 10.010 10.010 8.920 1.090 RESID 129 (K): N 117.030 117.030 122.412 -5.382 RESID 129 (K): HA 5.250 5.250 5.060 0.190 RESID 129 (K): CA 54.170 54.170 53.698 0.472 RESID 129 (K): CB 36.400 36.400 36.495 -0.095 RESID 129 (K): H 8.810 8.810 8.532 0.278 RESID 130 (K): N 121.620 121.620 122.206 -0.586 RESID 130 (K): HA 4.110 4.110 4.074 0.036 RESID 130 (K): CA 56.870 56.870 58.002 -1.131 RESID 130 (K): CB 32.660 32.660 32.373 0.287 RESID 130 (K): H 9.030 9.030 8.749 0.281 N HA C CA CB H RESID -3 (V): 2.362 -0.528 ----- -0.563 -1.618 -0.897 RESID -2 (G): -1.101 ----- ----- 0.485 ----- -0.372 RESID -1 (T): -3.039 -0.037 ----- -0.817 0.028 -0.036 RESID 0 (Q): -6.512 -0.215 ----- -0.773 -1.291 -0.173 RESID 1 (A): -1.053 -0.465 ----- 0.598 -0.512 -0.324 RESID 2 (F): -6.681 -0.263 ----- 0.019 0.037 0.077 RESID 3 (D): -0.665 -0.023 ----- -0.377 0.247 -0.970 RESID 4 (S): 2.843 -0.465 ----- 1.512 -0.677 -0.545 RESID 5 (T): -3.138 0.068 ----- 0.671 -0.434 0.002 RESID 6 (W): -0.405 -0.035 ----- -0.031 0.669 0.459 RESID 7 (K): 0.979 0.346 ----- -0.418 0.982 0.657 RESID 8 (V): 5.513 -0.653 ----- -0.652 0.061 0.616 RESID 9 (D): -3.155 0.017 ----- -0.153 3.542 1.289 RESID 10 (R): -4.726 0.197 ----- -0.504 -0.926 -0.043 RESID 11 (S): -3.640 0.294 ----- -0.071 -0.603 0.263 RESID 12 (E): 0.807 0.060 ----- -1.277 -0.012 0.897 RESID 13 (N): 1.590 0.167 ----- -0.222 1.216 0.203 RESID 14 (Y): -1.135 0.219 ----- -1.399 1.457 -0.428 RESID 15 (D): -0.109 -0.200 ----- 0.079 1.059 -0.464 RESID 16 (K): -2.448 -0.135 ----- -0.811 -1.241 0.485 RESID 17 (F): -1.869 -0.225 ----- -0.234 1.290 -0.172 RESID 18 (M): -0.754 -0.586 ----- 0.891 2.248 -0.243 RESID 19 (E): -1.012 -0.260 ----- 0.269 0.176 0.293 RESID 20 (K): 2.561 -0.012 ----- -1.943 -0.947 -0.129 RESID 21 (M): -1.717 -0.643 ----- -0.881 -0.577 -0.100 RESID 22 (G): 0.426 ----- ----- 0.495 ----- 0.284 RESID 23 (V): -0.761 -0.324 ----- -0.132 -0.232 -0.160 RESID 24 (N): 1.091 -0.350 ----- 0.778 -0.550 0.534 RESID 25 (I): -1.700 -0.102 ----- -0.135 0.322 -0.087 RESID 26 (V): 0.667 -0.155 ----- -0.270 0.983 -0.503 RESID 27 (K): -2.247 0.043 ----- -0.680 0.686 0.210 RESID 28 (R): -1.238 -0.367 ----- 0.646 0.380 0.082 RESID 29 (K): -2.338 -0.205 ----- -0.924 -0.702 -0.008 RESID 30 (L): 2.250 -0.497 ----- -0.430 0.393 -0.316 RESID 31 (A): -1.327 -0.254 ----- 0.172 0.693 0.743 RESID 32 (A): -6.014 -0.321 ----- -0.265 -1.413 -0.235 RESID 33 (H): -2.596 0.108 ----- -2.907 -1.883 -0.320 RESID 34 (D): -3.864 -0.576 ----- -0.490 -0.706 -1.238 RESID 35 (N): -0.430 -0.173 ----- -0.580 -0.374 0.357 RESID 36 (L): -4.656 -0.279 ----- 1.322 -0.449 -0.986 RESID 37 (K): -2.113 1.064 ----- -1.222 1.966 1.365 RESID 38 (L): -4.999 -0.218 ----- 0.091 1.757 1.176 RESID 39 (T): 1.488 0.222 ----- 0.548 -1.382 0.965 RESID 40 (I): 0.145 0.278 ----- 1.485 1.574 -0.943 RESID 41 (T): -2.166 -0.273 ----- -0.816 0.250 0.008 RESID 42 (Q): 0.452 -0.222 ----- -0.080 -0.899 0.671 RESID 43 (E): 1.424 -0.205 ----- -1.273 0.678 0.594 RESID 44 (G): 2.129 ----- ----- 1.875 ----- 0.755 RESID 45 (N): 2.554 0.115 ----- -0.346 -0.993 0.027 RESID 46 (K): -1.798 0.017 ----- -0.210 -0.254 0.425 RESID 47 (F): -2.141 -0.247 ----- -0.374 -0.650 0.723 RESID 48 (T): -8.704 -0.788 ----- 0.429 -0.115 -0.858 RESID 49 (V): 3.819 -0.614 ----- 1.804 -0.284 0.719 RESID 50 (K): -1.171 0.428 ----- -0.375 -1.204 0.876 RESID 51 (E): 2.181 -0.124 ----- 0.056 -0.923 -0.066 RESID 52 (S): -1.513 0.550 ----- -1.167 0.855 0.730 RESID 53 (S): -0.250 -0.068 ----- 0.994 2.452 0.662 RESID 54 (A): -4.508 -0.142 ----- -0.699 -0.510 0.711 RESID 55 (F): -5.607 -0.405 ----- 1.639 0.939 1.003 RESID 56 (R): -7.876 0.016 ----- 0.260 -2.510 -0.557 RESID 57 (N): -2.408 0.304 ----- -0.756 -0.529 -0.133 RESID 58 (I): -4.139 0.138 ----- -0.329 0.905 -0.111 RESID 59 (E): -0.613 0.359 ----- 0.151 0.759 0.096 RESID 60 (V): 2.273 -0.080 ----- -0.092 1.413 0.569 RESID 61 (V): -4.095 -0.241 ----- 0.275 -0.093 -0.105 RESID 62 (F): -6.899 -0.039 ----- -0.479 -1.281 -0.883 RESID 63 (E): -0.709 0.744 ----- -1.140 -1.741 1.130 RESID 64 (L): -1.996 0.260 ----- -0.361 -0.182 0.580 RESID 65 (G): -5.495 ----- ----- 0.693 ----- 0.604 RESID 66 (V): 0.369 0.030 ----- 1.072 0.005 -0.011 RESID 67 (T): 4.812 -0.422 ----- 0.290 -0.880 0.377 RESID 68 (F): -0.296 0.092 ----- -0.048 0.455 1.360 RESID 69 (N): -3.751 0.629 ----- -0.850 0.311 -0.082 RESID 70 (Y): -7.190 -0.214 ----- 0.015 1.179 -0.083 RESID 71 (N): -0.943 0.226 ----- -1.578 -1.333 -0.389 RESID 72 (L): -1.732 -0.554 ----- 0.246 -1.292 0.782 RESID 73 (A): -2.078 -0.435 ----- -0.454 -1.539 0.584 RESID 74 (D): -5.142 -0.330 ----- -1.812 -1.065 -1.140 RESID 75 (G): -0.744 ----- ----- -0.296 ----- 0.433 RESID 76 (T): -0.441 -0.649 ----- 1.150 -1.718 -0.242 RESID 77 (E): 1.848 -0.727 ----- 1.895 -0.854 0.168 RESID 78 (L): 1.975 0.323 ----- -0.088 1.500 0.121 RESID 79 (R): -3.835 0.027 ----- -0.684 1.586 0.291 RESID 80 (G): 0.220 ----- ----- 1.193 ----- 0.688 RESID 81 (T): -6.924 -0.250 ----- -3.114 1.065 -1.396 RESID 82 (W): -1.970 -0.164 ----- -1.139 0.887 0.066 RESID 83 (S): 0.129 -0.296 ----- -0.498 -0.490 -0.352 RESID 84 (L): 2.062 -0.061 ----- -0.580 -0.603 0.515 RESID 85 (E): 0.658 -0.199 ----- -0.524 -1.881 -0.031 RESID 86 (G): 1.289 ----- ----- 0.090 ----- 0.146 RESID 87 (N): 0.328 -0.140 ----- -0.329 -1.744 0.112 RESID 88 (K): -3.487 0.170 ----- 0.331 -1.512 -0.098 RESID 89 (L): -1.226 0.019 ----- -1.423 -0.466 -0.435 RESID 90 (I): -0.713 0.344 ----- 1.289 -0.908 0.258 RESID 91 (G): 7.785 ----- ----- 0.978 ----- 1.789 RESID 92 (K): 0.018 -0.709 ----- 0.942 -3.478 -0.558 RESID 93 (F): -0.170 0.174 ----- -1.466 -0.025 -0.353 RESID 94 (K): -1.785 -0.459 ----- 0.102 0.096 0.548 RESID 95 (R): -2.508 0.418 ----- -1.539 0.419 0.305 RESID 96 (T): -1.657 -0.164 ----- -1.209 -1.305 -0.416 RESID 97 (D): -1.887 -0.229 ----- -1.032 -2.639 0.505 RESID 98 (N): -0.372 -0.081 ----- -2.137 -1.219 0.002 RESID 99 (G): -1.881 ----- ----- 1.181 ----- -0.217 RESID 100 (N): -1.317 0.049 ----- -0.765 0.104 0.067 RESID 101 (E): -6.930 0.211 ----- 0.297 1.336 0.149 RESID 102 (L): -4.575 -0.089 ----- 1.290 -0.437 -0.110 RESID 103 (N): -0.914 -0.046 ----- -0.349 -0.178 -0.271 RESID 104 (T): -1.096 0.441 ----- -1.922 -0.251 0.242 RESID 105 (V): -0.373 0.609 ----- 0.234 1.954 -0.836 RESID 106 (R): -2.256 0.066 ----- -0.561 2.207 1.048 RESID 107 (E): -5.212 0.042 ----- -0.690 -0.781 -0.106 RESID 108 (I): 0.508 0.320 ----- -1.673 -4.323 0.253 RESID 109 (I): -0.875 -0.283 ----- 0.317 -0.070 0.241 RESID 110 (G): -0.054 ----- ----- 0.231 ----- 0.267 RESID 111 (D): -4.313 -0.283 ----- 0.227 -0.787 0.245 RESID 112 (E): -0.970 0.237 ----- 0.020 -0.754 -0.146 RESID 113 (L): -2.527 0.148 ----- -1.023 -1.721 -0.440 RESID 114 (V): 10.083 -0.570 ----- 2.135 -2.234 0.345 RESID 115 (Q): 4.757 0.431 ----- -1.979 -2.683 0.926 RESID 116 (T): -4.388 -0.035 ----- -2.407 0.192 0.516 RESID 117 (Y): -1.351 -0.270 ----- -2.139 0.852 -0.108 RESID 118 (V): -1.743 0.264 ----- 0.836 1.600 -0.359 RESID 119 (Y): -2.833 -0.176 ----- 1.332 2.059 -0.406 RESID 120 (E): -3.405 -0.450 ----- -1.520 1.110 0.197 RESID 121 (G): -3.527 ----- ----- 0.001 ----- -0.280 RESID 122 (V): -2.130 0.012 ----- -0.806 1.023 0.361 RESID 123 (E): -4.763 0.584 ----- -1.413 1.780 -0.184 RESID 124 (A): -5.152 0.303 ----- -0.687 1.086 0.005 RESID 125 (K): -4.059 0.360 ----- -0.575 1.436 0.396 RESID 126 (R): -4.116 0.267 ----- 1.717 1.397 1.037 RESID 127 (I): -4.589 0.477 ----- 0.451 1.174 0.718 RESID 128 (F): -2.540 -0.038 ----- -0.810 1.692 1.090 RESID 129 (K): -5.382 0.190 ----- 0.472 -0.095 0.278 RESID 130 (K): -0.586 0.036 ----- -1.131 0.287 0.281 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 134 Average Difference: 1.476 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 146 Average Difference: 0.048 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 135 Average Difference: 0.220 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 124 Average Difference: 0.093 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 134 Average Difference: -0.135 +/- 0.571 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 4.932 -0.402 RESID -4 (H): CA 55.270 55.270 54.624 0.646 RESID -4 (H): CB 29.680 29.680 31.875 -2.195 RESID -3 (V): N 120.790 120.790 118.403 2.387 RESID -3 (V): HA 4.030 4.030 4.494 -0.464 RESID -3 (V): CA 61.940 61.940 62.460 -0.520 RESID -3 (V): CB 32.660 32.660 34.873 -2.213 RESID -3 (V): H 8.200 8.200 9.131 -0.931 RESID -2 (G): N 110.930 110.930 109.961 0.969 RESID -2 (G): CA 44.970 44.970 44.215 0.755 RESID -2 (G): H 8.450 8.450 8.863 -0.413 RESID -1 (T): N 111.340 111.340 112.827 -1.487 RESID -1 (T): HA 4.260 4.260 4.301 -0.041 RESID -1 (T): CA 61.690 61.690 61.979 -0.289 RESID -1 (T): CB 69.110 69.110 68.977 0.133 RESID -1 (T): H 8.060 8.060 8.393 -0.333 RESID 0 (Q): N 120.380 120.380 126.275 -5.895 RESID 0 (Q): HA 4.240 4.240 4.436 -0.196 RESID 0 (Q): CA 55.610 55.610 56.290 -0.680 RESID 0 (Q): CB 28.290 28.290 29.273 -0.982 RESID 0 (Q): H 8.380 8.380 8.550 -0.170 RESID 1 (A): N 121.240 121.240 122.594 -1.354 RESID 1 (A): HA 3.960 3.960 4.418 -0.458 RESID 1 (A): CA 53.590 53.590 52.753 0.837 RESID 1 (A): CB 18.970 18.970 19.278 -0.308 RESID 1 (A): H 8.200 8.200 8.629 -0.429 RESID 2 (F): N 111.160 111.160 118.120 -6.960 RESID 2 (F): HA 4.370 4.370 4.509 -0.139 RESID 2 (F): CA 59.050 59.050 60.310 -1.260 RESID 2 (F): CB 38.980 38.980 38.912 0.068 RESID 2 (F): H 8.270 8.270 8.406 -0.136 RESID 3 (D): N 117.400 117.400 119.143 -1.743 RESID 3 (D): HA 4.810 4.810 4.891 -0.081 RESID 3 (D): CA 54.350 54.350 55.244 -0.894 RESID 3 (D): CB 39.090 39.090 39.600 -0.510 RESID 3 (D): H 7.520 7.520 8.534 -1.014 RESID 4 (S): N 119.700 119.700 116.011 3.689 RESID 4 (S): HA 4.130 4.130 4.567 -0.437 RESID 4 (S): CA 59.050 59.050 56.748 2.302 RESID 4 (S): CB 64.900 64.900 65.501 -0.601 RESID 4 (S): H 8.190 8.190 8.709 -0.519 RESID 5 (T): N 114.600 114.600 117.731 -3.131 RESID 5 (T): HA 5.030 5.030 5.098 -0.068 RESID 5 (T): CA 63.030 63.030 62.232 0.798 RESID 5 (T): CB 68.850 68.850 69.296 -0.447 RESID 5 (T): H 8.020 8.020 8.305 -0.285 RESID 6 (W): N 127.380 127.380 128.069 -0.689 RESID 6 (W): HA 5.180 5.180 5.258 -0.078 RESID 6 (W): CA 54.830 54.830 54.920 -0.090 RESID 6 (W): CB 31.900 31.900 31.384 0.516 RESID 6 (W): H 9.460 9.460 9.290 0.170 RESID 7 (K): N 121.790 121.790 122.490 -0.700 RESID 7 (K): HA 5.380 5.380 5.011 0.369 RESID 7 (K): CA 54.160 54.160 54.159 0.001 RESID 7 (K): CB 35.590 35.590 36.422 -0.832 RESID 7 (K): H 9.880 9.880 9.377 0.503 RESID 8 (V): N 126.780 126.780 123.977 2.803 RESID 8 (V): HA 3.250 3.250 3.775 -0.525 RESID 8 (V): CA 64.100 64.100 64.734 -0.634 RESID 8 (V): CB 31.270 31.270 31.511 -0.241 RESID 8 (V): H 8.780 8.780 8.350 0.430 RESID 9 (D): N 126.350 126.350 129.449 -3.099 RESID 9 (D): HA 4.860 4.860 4.846 0.014 RESID 9 (D): CA 55.110 55.110 54.998 0.112 RESID 9 (D): CB 46.430 46.430 43.167 3.263 RESID 9 (D): H 9.700 9.700 8.433 1.267 RESID 10 (R): N 111.230 111.230 115.917 -4.687 RESID 10 (R): HA 4.670 4.670 4.514 0.156 RESID 10 (R): CA 54.690 54.690 55.030 -0.340 RESID 10 (R): CB 30.910 30.910 32.153 -1.243 RESID 10 (R): H 7.720 7.720 7.935 -0.215 RESID 11 (S): N 111.880 111.880 115.699 -3.819 RESID 11 (S): HA 5.230 5.230 4.944 0.286 RESID 11 (S): CA 56.980 56.980 57.504 -0.524 RESID 11 (S): CB 65.870 65.870 65.436 0.435 RESID 11 (S): H 8.540 8.540 8.390 0.150 RESID 12 (E): N 121.140 121.140 121.529 -0.389 RESID 12 (E): HA 4.660 4.660 4.641 0.019 RESID 12 (E): CA 55.040 55.040 56.447 -1.407 RESID 12 (E): CB 32.660 32.660 32.350 0.310 RESID 12 (E): H 9.420 9.420 8.922 0.498 RESID 13 (N): N 120.670 120.670 121.012 -0.342 RESID 13 (N): HA 4.650 4.650 4.551 0.099 RESID 13 (N): CA 53.830 53.830 54.653 -0.823 RESID 13 (N): CB 39.450 39.450 38.131 1.319 RESID 13 (N): H 9.290 9.290 9.003 0.287 RESID 14 (Y): N 117.970 117.970 120.040 -2.070 RESID 14 (Y): HA 4.400 4.400 4.066 0.334 RESID 14 (Y): CA 58.900 58.900 60.986 -2.086 RESID 14 (Y): CB 39.340 39.340 38.145 1.195 RESID 14 (Y): H 8.290 8.290 7.835 0.455 RESID 15 (D): N 117.230 117.230 118.639 -1.409 RESID 15 (D): HA 4.060 4.060 4.100 -0.040 RESID 15 (D): CA 58.180 58.180 57.062 1.118 RESID 15 (D): CB 40.730 40.730 39.820 0.910 RESID 15 (D): H 8.510 8.510 8.778 -0.268 RESID 16 (K): N 117.610 117.610 119.005 -1.395 RESID 16 (K): HA 3.970 3.970 4.074 -0.104 RESID 16 (K): CA 57.930 57.930 58.712 -0.782 RESID 16 (K): CB 31.300 31.300 32.445 -1.145 RESID 16 (K): H 7.980 7.980 7.581 0.399 RESID 17 (F): N 119.270 119.270 120.261 -0.991 RESID 17 (F): HA 3.910 3.910 4.176 -0.266 RESID 17 (F): CA 61.490 61.490 61.775 -0.285 RESID 17 (F): CB 40.370 40.370 38.895 1.475 RESID 17 (F): H 7.670 7.670 7.510 0.160 RESID 18 (M): N 116.410 116.410 116.948 -0.538 RESID 18 (M): HA 3.180 3.180 3.819 -0.639 RESID 18 (M): CA 60.020 60.020 59.130 0.890 RESID 18 (M): CB 34.520 34.520 31.798 2.722 RESID 18 (M): H 8.170 8.170 7.733 0.437 RESID 19 (E): N 118.730 118.730 118.755 -0.025 RESID 19 (E): HA 3.730 3.730 3.919 -0.189 RESID 19 (E): CA 59.340 59.340 59.135 0.205 RESID 19 (E): CB 29.320 29.320 28.983 0.337 RESID 19 (E): H 8.430 8.430 7.786 0.644 RESID 20 (K): N 121.570 121.570 119.476 2.094 RESID 20 (K): HA 4.020 4.020 4.067 -0.047 RESID 20 (K): CA 56.920 56.920 58.585 -1.665 RESID 20 (K): CB 31.510 31.510 32.204 -0.694 RESID 20 (K): H 7.960 7.960 8.136 -0.176 RESID 21 (M): N 113.100 113.100 113.984 -0.884 RESID 21 (M): HA 3.590 3.590 4.311 -0.721 RESID 21 (M): CA 55.600 55.600 57.363 -1.763 RESID 21 (M): CB 32.600 32.600 33.340 -0.740 RESID 21 (M): H 7.430 7.430 7.384 0.046 RESID 22 (G): N 106.070 106.070 105.875 0.195 RESID 22 (G): CA 45.070 45.070 44.570 0.500 RESID 22 (G): H 7.640 7.640 7.522 0.118 RESID 23 (V): N 119.820 119.820 120.526 -0.706 RESID 23 (V): HA 3.600 3.600 3.847 -0.247 RESID 23 (V): CA 62.180 62.180 63.686 -1.506 RESID 23 (V): CB 31.880 31.880 32.429 -0.549 RESID 23 (V): H 7.360 7.360 7.492 -0.132 RESID 24 (N): N 126.540 126.540 123.076 3.464 RESID 24 (N): HA 4.320 4.320 4.637 -0.317 RESID 24 (N): CA 53.870 53.870 53.007 0.863 RESID 24 (N): CB 39.540 39.540 39.772 -0.231 RESID 24 (N): H 8.870 8.870 8.222 0.648 RESID 25 (I): N 121.160 121.160 122.511 -1.351 RESID 25 (I): HA 3.640 3.640 3.747 -0.107 RESID 25 (I): CA 64.570 64.570 64.696 -0.126 RESID 25 (I): CB 38.480 38.480 38.230 0.250 RESID 25 (I): H 8.540 8.540 8.611 -0.071 RESID 26 (V): N 119.560 119.560 119.135 0.425 RESID 26 (V): HA 3.620 3.620 3.796 -0.176 RESID 26 (V): CA 65.850 65.850 66.497 -0.647 RESID 26 (V): CB 31.490 31.490 30.913 0.577 RESID 26 (V): H 7.520 7.520 7.772 -0.252 RESID 27 (K): N 117.100 117.100 119.159 -2.059 RESID 27 (K): HA 4.070 4.070 4.014 0.056 RESID 27 (K): CA 58.180 58.180 59.003 -0.823 RESID 27 (K): CB 32.350 32.350 31.484 0.866 RESID 27 (K): H 7.610 7.610 8.160 -0.550 RESID 28 (R): N 117.290 117.290 116.924 0.366 RESID 28 (R): HA 3.800 3.800 4.167 -0.367 RESID 28 (R): CA 59.510 59.510 58.492 1.018 RESID 28 (R): CB 30.540 30.540 30.085 0.455 RESID 28 (R): H 8.490 8.490 8.411 0.079 RESID 29 (K): N 117.320 117.320 119.894 -2.574 RESID 29 (K): HA 3.990 3.990 4.173 -0.183 RESID 29 (K): CA 59.170 59.170 59.883 -0.713 RESID 29 (K): CB 31.870 31.870 32.615 -0.745 RESID 29 (K): H 7.690 7.690 7.646 0.044 RESID 30 (L): N 117.730 117.730 115.840 1.890 RESID 30 (L): HA 4.020 4.020 4.487 -0.467 RESID 30 (L): CA 56.650 56.650 57.002 -0.352 RESID 30 (L): CB 41.920 41.920 41.357 0.563 RESID 30 (L): H 7.150 7.150 7.429 -0.279 RESID 31 (A): N 119.060 119.060 119.941 -0.881 RESID 31 (A): HA 4.110 4.110 4.390 -0.280 RESID 31 (A): CA 54.360 54.360 54.551 -0.191 RESID 31 (A): CB 19.580 19.580 18.871 0.709 RESID 31 (A): H 8.550 8.550 7.747 0.803 RESID 32 (A): N 114.400 114.400 119.220 -4.820 RESID 32 (A): HA 4.100 4.100 4.356 -0.256 RESID 32 (A): CA 53.060 53.060 53.152 -0.092 RESID 32 (A): CB 18.400 18.400 19.734 -1.334 RESID 32 (A): H 7.310 7.310 7.577 -0.267 RESID 33 (H): N 115.590 115.590 116.673 -1.083 RESID 33 (H): HA 4.940 4.940 4.828 0.112 RESID 33 (H): CA 53.230 53.230 55.412 -2.182 RESID 33 (H): CB 28.000 28.000 29.747 -1.747 RESID 33 (H): H 7.590 7.590 7.725 -0.135 RESID 34 (D): N 116.060 116.060 119.718 -3.658 RESID 34 (D): HA 3.930 3.930 4.589 -0.659 RESID 34 (D): CA 54.270 54.270 55.522 -1.252 RESID 34 (D): CB 40.560 40.560 41.607 -1.047 RESID 34 (D): H 7.210 7.210 8.412 -1.202 RESID 35 (N): N 116.630 116.630 116.081 0.549 RESID 35 (N): HA 4.180 4.180 4.360 -0.180 RESID 35 (N): CA 53.220 53.220 53.627 -0.407 RESID 35 (N): CB 37.190 37.190 37.287 -0.097 RESID 35 (N): H 8.940 8.940 8.550 0.390 RESID 36 (L): N 117.170 117.170 121.971 -4.801 RESID 36 (L): HA 4.280 4.280 4.423 -0.143 RESID 36 (L): CA 56.760 56.760 55.522 1.238 RESID 36 (L): CB 42.220 42.220 42.508 -0.288 RESID 36 (L): H 6.810 6.810 7.868 -1.058 RESID 37 (K): N 126.000 126.000 127.554 -1.554 RESID 37 (K): HA 5.570 5.570 4.550 1.020 RESID 37 (K): CA 54.510 54.510 55.395 -0.885 RESID 37 (K): CB 35.780 35.780 34.094 1.686 RESID 37 (K): H 9.400 9.400 8.070 1.330 RESID 38 (L): N 121.140 121.140 127.230 -6.090 RESID 38 (L): HA 5.530 5.530 5.292 0.238 RESID 38 (L): CA 52.080 52.080 53.533 -1.453 RESID 38 (L): CB 46.180 46.180 45.076 1.104 RESID 38 (L): H 9.290 9.290 8.658 0.632 RESID 39 (T): N 119.420 119.420 120.453 -1.033 RESID 39 (T): HA 5.210 5.210 4.987 0.223 RESID 39 (T): CA 62.310 62.310 61.872 0.438 RESID 39 (T): CB 69.740 69.740 70.358 -0.618 RESID 39 (T): H 9.120 9.120 8.224 0.896 RESID 40 (I): N 127.450 127.450 127.817 -0.367 RESID 40 (I): HA 4.850 4.850 4.546 0.304 RESID 40 (I): CA 60.870 60.870 59.513 1.357 RESID 40 (I): CB 39.530 39.530 38.066 1.464 RESID 40 (I): H 8.510 8.510 9.319 -0.809 RESID 41 (T): N 119.150 119.150 119.610 -0.460 RESID 41 (T): HA 4.420 4.420 4.985 -0.565 RESID 41 (T): CA 60.460 60.460 61.335 -0.875 RESID 41 (T): CB 71.140 71.140 71.394 -0.254 RESID 41 (T): H 8.600 8.600 8.732 -0.132 RESID 42 (Q): N 125.710 125.710 125.061 0.649 RESID 42 (Q): HA 4.150 4.150 4.367 -0.217 RESID 42 (Q): CA 54.000 54.000 54.154 -0.154 RESID 42 (Q): CB 29.920 29.920 31.302 -1.382 RESID 42 (Q): H 9.100 9.100 9.012 0.088 RESID 43 (E): N 126.630 126.630 123.966 2.664 RESID 43 (E): HA 4.310 4.310 4.572 -0.262 RESID 43 (E): CA 54.320 54.320 55.806 -1.486 RESID 43 (E): CB 30.850 30.850 31.417 -0.567 RESID 43 (E): H 8.780 8.780 8.086 0.694 RESID 44 (G): N 116.100 116.100 114.455 1.645 RESID 44 (G): CA 47.090 47.090 45.315 1.775 RESID 44 (G): H 8.990 8.990 8.077 0.913 RESID 45 (N): N 123.630 123.630 121.509 2.121 RESID 45 (N): HA 4.750 4.750 4.661 0.089 RESID 45 (N): CA 52.670 52.670 53.008 -0.338 RESID 45 (N): CB 38.590 38.590 39.279 -0.688 RESID 45 (N): H 8.740 8.740 8.658 0.082 RESID 46 (K): N 119.030 119.030 121.042 -2.012 RESID 46 (K): HA 4.850 4.850 5.013 -0.163 RESID 46 (K): CA 54.960 54.960 55.055 -0.095 RESID 46 (K): CB 34.080 34.080 34.595 -0.515 RESID 46 (K): H 7.840 7.840 7.108 0.732 RESID 47 (F): N 125.000 125.000 126.640 -1.640 RESID 47 (F): HA 4.660 4.660 5.059 -0.399 RESID 47 (F): CA 55.930 55.930 56.261 -0.331 RESID 47 (F): CB 42.540 42.540 43.824 -1.284 RESID 47 (F): H 9.120 9.120 8.997 0.123 RESID 48 (T): N 113.720 113.720 122.036 -8.316 RESID 48 (T): HA 4.730 4.730 5.383 -0.653 RESID 48 (T): CA 61.700 61.700 61.820 -0.120 RESID 48 (T): CB 69.690 69.690 70.388 -0.698 RESID 48 (T): H 8.330 8.330 9.336 -1.006 RESID 49 (V): N 126.120 126.120 122.914 3.206 RESID 49 (V): HA 4.680 4.680 5.398 -0.718 RESID 49 (V): CA 60.930 60.930 59.240 1.690 RESID 49 (V): CB 34.310 34.310 34.736 -0.426 RESID 49 (V): H 9.590 9.590 8.780 0.810 RESID 50 (K): N 125.610 125.610 125.138 0.472 RESID 50 (K): HA 4.860 4.860 4.752 0.108 RESID 50 (K): CA 55.140 55.140 54.998 0.142 RESID 50 (K): CB 32.410 32.410 34.691 -2.281 RESID 50 (K): H 9.130 9.130 8.185 0.945 RESID 51 (E): N 128.610 128.610 128.176 0.434 RESID 51 (E): HA 4.890 4.890 5.447 -0.557 RESID 51 (E): CA 55.130 55.130 54.826 0.304 RESID 51 (E): CB 31.680 31.680 33.385 -1.705 RESID 51 (E): H 9.040 9.040 8.410 0.630 RESID 52 (S): N 120.190 120.190 121.110 -0.920 RESID 52 (S): HA 5.480 5.480 4.800 0.680 RESID 52 (S): CA 56.040 56.040 57.200 -1.160 RESID 52 (S): CB 64.850 64.850 64.883 -0.033 RESID 52 (S): H 8.980 8.980 8.286 0.694 RESID 53 (S): N 119.490 119.490 120.868 -1.378 RESID 53 (S): HA 4.930 4.930 4.975 -0.045 RESID 53 (S): CA 56.570 56.570 56.791 -0.221 RESID 53 (S): CB 68.030 68.030 65.760 2.270 RESID 53 (S): H 9.110 9.110 8.607 0.503 RESID 54 (A): N 117.940 117.940 123.558 -5.618 RESID 54 (A): HA 4.010 4.010 4.180 -0.170 RESID 54 (A): CA 53.400 53.400 54.795 -1.395 RESID 54 (A): CB 18.670 18.670 19.129 -0.459 RESID 54 (A): H 9.160 9.160 8.587 0.573 RESID 55 (F): N 109.930 109.930 114.461 -4.531 RESID 55 (F): HA 4.400 4.400 4.633 -0.233 RESID 55 (F): CA 59.280 59.280 56.658 2.622 RESID 55 (F): CB 40.640 40.640 39.126 1.514 RESID 55 (F): H 8.090 8.090 7.674 0.416 RESID 56 (R): N 110.650 110.650 116.799 -6.149 RESID 56 (R): HA 4.620 4.620 4.357 0.263 RESID 56 (R): CA 55.290 55.290 55.478 -0.188 RESID 56 (R): CB 30.110 30.110 32.419 -2.309 RESID 56 (R): H 7.410 7.410 7.189 0.221 RESID 57 (N): N 116.560 116.560 120.575 -4.015 RESID 57 (N): HA 5.880 5.880 5.685 0.195 RESID 57 (N): CA 52.510 52.510 52.477 0.033 RESID 57 (N): CB 40.590 40.590 40.785 -0.195 RESID 57 (N): H 8.400 8.400 8.615 -0.215 RESID 58 (I): N 115.310 115.310 117.114 -1.804 RESID 58 (I): HA 4.840 4.840 4.787 0.053 RESID 58 (I): CA 59.420 59.420 59.646 -0.226 RESID 58 (I): CB 43.320 43.320 41.946 1.374 RESID 58 (I): H 8.930 8.930 8.381 0.549 RESID 59 (E): N 121.660 121.660 121.914 -0.254 RESID 59 (E): HA 5.270 5.270 4.991 0.279 RESID 59 (E): CA 54.740 54.740 55.259 -0.519 RESID 59 (E): CB 32.490 32.490 31.808 0.682 RESID 59 (E): H 8.520 8.520 8.416 0.104 RESID 60 (V): N 126.240 126.240 127.029 -0.789 RESID 60 (V): HA 4.380 4.380 4.482 -0.102 RESID 60 (V): CA 60.910 60.910 61.310 -0.400 RESID 60 (V): CB 34.970 34.970 35.006 -0.036 RESID 60 (V): H 9.410 9.410 8.540 0.870 RESID 61 (V): N 123.830 123.830 125.440 -1.610 RESID 61 (V): HA 5.080 5.080 5.384 -0.304 RESID 61 (V): CA 59.630 59.630 59.406 0.225 RESID 61 (V): CB 34.130 34.130 34.679 -0.549 RESID 61 (V): H 8.150 8.150 8.201 -0.051 RESID 62 (F): N 120.290 120.290 126.784 -6.494 RESID 62 (F): HA 4.810 4.810 4.897 -0.087 RESID 62 (F): CA 54.990 54.990 55.471 -0.481 RESID 62 (F): CB 41.030 41.030 42.684 -1.655 RESID 62 (F): H 8.460 8.460 9.423 -0.963 RESID 63 (E): N 118.730 118.730 120.213 -1.483 RESID 63 (E): HA 5.280 5.280 4.681 0.599 RESID 63 (E): CA 52.970 52.970 54.309 -1.339 RESID 63 (E): CB 32.210 32.210 33.526 -1.316 RESID 63 (E): H 9.550 9.550 8.548 1.002 RESID 64 (L): N 123.330 123.330 126.070 -2.740 RESID 64 (L): HA 4.440 4.440 4.174 0.266 RESID 64 (L): CA 56.010 56.010 56.322 -0.312 RESID 64 (L): CB 41.010 41.010 41.373 -0.364 RESID 64 (L): H 8.820 8.820 8.437 0.383 RESID 65 (G): N 107.110 107.110 113.258 -6.148 RESID 65 (G): CA 45.720 45.720 45.194 0.526 RESID 65 (G): H 9.290 9.290 8.711 0.579 RESID 66 (V): N 120.770 120.770 121.277 -0.507 RESID 66 (V): HA 4.310 4.310 4.350 -0.040 RESID 66 (V): CA 61.880 61.880 60.354 1.526 RESID 66 (V): CB 32.490 32.490 31.768 0.722 RESID 66 (V): H 7.930 7.930 7.887 0.043 RESID 67 (T): N 128.110 128.110 123.006 5.104 RESID 67 (T): HA 4.260 4.260 4.649 -0.389 RESID 67 (T): CA 63.800 63.800 63.168 0.632 RESID 67 (T): CB 68.540 68.540 69.493 -0.953 RESID 67 (T): H 8.740 8.740 8.265 0.475 RESID 68 (F): N 124.070 124.070 124.296 -0.226 RESID 68 (F): HA 5.060 5.060 4.921 0.139 RESID 68 (F): CA 55.500 55.500 55.865 -0.365 RESID 68 (F): CB 41.700 41.700 41.399 0.301 RESID 68 (F): H 9.510 9.510 8.100 1.410 RESID 69 (N): N 114.950 114.950 118.605 -3.655 RESID 69 (N): HA 5.590 5.590 4.952 0.638 RESID 69 (N): CA 51.210 51.210 52.038 -0.828 RESID 69 (N): CB 40.310 40.310 40.120 0.190 RESID 69 (N): H 8.380 8.380 8.492 -0.112 RESID 70 (Y): N 121.350 121.350 127.669 -6.319 RESID 70 (Y): HA 4.580 4.580 4.827 -0.247 RESID 70 (Y): CA 57.050 57.050 56.830 0.220 RESID 70 (Y): CB 42.920 42.920 42.155 0.765 RESID 70 (Y): H 8.840 8.840 8.881 -0.041 RESID 71 (N): N 122.380 122.380 122.135 0.245 RESID 71 (N): HA 5.300 5.300 5.660 -0.360 RESID 71 (N): CA 50.690 50.690 51.434 -0.744 RESID 71 (N): CB 39.710 39.710 42.050 -2.340 RESID 71 (N): H 7.700 7.700 7.819 -0.119 RESID 72 (L): N 119.670 119.670 121.684 -2.014 RESID 72 (L): HA 3.920 3.920 4.460 -0.540 RESID 72 (L): CA 53.870 53.870 53.458 0.412 RESID 72 (L): CB 42.430 42.430 43.717 -1.287 RESID 72 (L): H 8.940 8.940 8.305 0.635 RESID 73 (A): N 119.960 119.960 121.824 -1.864 RESID 73 (A): HA 3.650 3.650 4.134 -0.484 RESID 73 (A): CA 53.880 53.880 54.257 -0.377 RESID 73 (A): CB 17.180 17.180 18.717 -1.537 RESID 73 (A): H 8.990 8.990 8.469 0.521 RESID 74 (D): N 111.540 111.540 116.577 -5.037 RESID 74 (D): HA 4.260 4.260 4.606 -0.346 RESID 74 (D): CA 52.380 52.380 54.364 -1.984 RESID 74 (D): CB 39.780 39.780 41.101 -1.321 RESID 74 (D): H 7.020 7.020 8.248 -1.228 RESID 75 (G): N 107.000 107.000 107.494 -0.494 RESID 75 (G): CA 44.450 44.450 44.825 -0.375 RESID 75 (G): H 7.840 7.840 7.467 0.373 RESID 76 (T): N 117.960 117.960 115.941 2.019 RESID 76 (T): HA 3.650 3.650 4.258 -0.608 RESID 76 (T): CA 64.550 64.550 62.307 2.243 RESID 76 (T): CB 67.610 67.610 69.165 -1.555 RESID 76 (T): H 7.680 7.680 7.731 -0.051 RESID 77 (E): N 128.000 128.000 125.898 2.102 RESID 77 (E): HA 4.560 4.560 5.299 -0.739 RESID 77 (E): CA 56.570 56.570 54.468 2.102 RESID 77 (E): CB 31.150 31.150 30.910 0.240 RESID 77 (E): H 8.640 8.640 8.646 -0.006 RESID 78 (L): N 123.760 123.760 124.075 -0.315 RESID 78 (L): HA 5.250 5.250 4.957 0.293 RESID 78 (L): CA 52.490 52.490 52.538 -0.048 RESID 78 (L): CB 46.070 46.070 44.178 1.891 RESID 78 (L): H 9.220 9.220 9.040 0.180 RESID 79 (R): N 117.190 117.190 121.113 -3.923 RESID 79 (R): HA 5.320 5.320 5.155 0.165 RESID 79 (R): CA 54.120 54.120 55.152 -1.032 RESID 79 (R): CB 33.520 33.520 31.527 1.993 RESID 79 (R): H 8.410 8.410 8.118 0.292 RESID 80 (G): N 113.350 113.350 113.270 0.080 RESID 80 (G): CA 46.620 46.620 44.990 1.630 RESID 80 (G): H 8.820 8.820 7.941 0.879 RESID 81 (T): N 104.250 104.250 111.629 -7.379 RESID 81 (T): HA 4.510 4.510 4.745 -0.235 RESID 81 (T): CA 58.690 58.690 61.609 -2.919 RESID 81 (T): CB 72.560 72.560 70.972 1.588 RESID 81 (T): H 6.710 6.710 7.998 -1.288 RESID 82 (W): N 118.870 118.870 121.214 -2.344 RESID 82 (W): HA 5.270 5.270 5.618 -0.348 RESID 82 (W): CA 55.490 55.490 56.243 -0.753 RESID 82 (W): CB 33.880 33.880 33.844 0.036 RESID 82 (W): H 9.080 9.080 8.985 0.095 RESID 83 (S): N 113.700 113.700 114.897 -1.197 RESID 83 (S): HA 4.700 4.700 4.821 -0.121 RESID 83 (S): CA 57.220 57.220 57.466 -0.246 RESID 83 (S): CB 65.420 65.420 65.310 0.110 RESID 83 (S): H 9.010 9.010 9.407 -0.397 RESID 84 (L): N 124.080 124.080 126.948 -2.868 RESID 84 (L): HA 5.120 5.120 4.793 0.327 RESID 84 (L): CA 54.090 54.090 55.161 -1.071 RESID 84 (L): CB 44.690 44.690 43.070 1.620 RESID 84 (L): H 8.900 8.900 8.751 0.149 RESID 85 (E): N 126.190 126.190 125.537 0.653 RESID 85 (E): HA 4.540 4.540 4.695 -0.155 RESID 85 (E): CA 54.770 54.770 55.276 -0.506 RESID 85 (E): CB 30.930 30.930 32.691 -1.761 RESID 85 (E): H 8.920 8.920 9.157 -0.237 RESID 86 (G): N 115.800 115.800 115.228 0.572 RESID 86 (G): CA 47.380 47.380 47.336 0.044 RESID 86 (G): H 9.010 9.010 8.924 0.086 RESID 87 (N): N 121.240 121.240 122.177 -0.937 RESID 87 (N): HA 4.760 4.760 4.914 -0.154 RESID 87 (N): CA 52.420 52.420 52.834 -0.414 RESID 87 (N): CB 38.530 38.530 40.690 -2.160 RESID 87 (N): H 8.710 8.710 8.674 0.036 RESID 88 (K): N 116.790 116.790 120.221 -3.431 RESID 88 (K): HA 4.920 4.920 4.702 0.218 RESID 88 (K): CA 55.180 55.180 55.505 -0.325 RESID 88 (K): CB 35.580 35.580 37.011 -1.431 RESID 88 (K): H 7.950 7.950 8.173 -0.223 RESID 89 (L): N 121.450 121.450 123.709 -2.259 RESID 89 (L): HA 4.920 4.920 4.598 0.322 RESID 89 (L): CA 52.930 52.930 54.619 -1.689 RESID 89 (L): CB 43.690 43.690 44.049 -0.359 RESID 89 (L): H 8.420 8.420 8.880 -0.460 RESID 90 (I): N 123.300 123.300 124.636 -1.336 RESID 90 (I): HA 4.590 4.590 4.347 0.243 RESID 90 (I): CA 59.410 59.410 58.215 1.195 RESID 90 (I): CB 38.110 38.110 38.438 -0.328 RESID 90 (I): H 9.560 9.560 8.859 0.701 RESID 91 (G): N 120.120 120.120 113.975 6.145 RESID 91 (G): CA 44.470 44.470 42.890 1.580 RESID 91 (G): H 9.740 9.740 8.479 1.261 RESID 92 (K): N 126.120 126.120 125.516 0.604 RESID 92 (K): HA 4.680 4.680 5.188 -0.508 RESID 92 (K): CA 55.060 55.060 55.155 -0.095 RESID 92 (K): CB 33.350 33.350 37.199 -3.849 RESID 92 (K): H 7.720 7.720 8.397 -0.677 RESID 93 (F): N 120.950 120.950 121.176 -0.226 RESID 93 (F): HA 4.990 4.990 4.954 0.036 RESID 93 (F): CA 55.450 55.450 57.049 -1.599 RESID 93 (F): CB 43.650 43.650 43.621 0.029 RESID 93 (F): H 8.290 8.290 8.268 0.022 RESID 94 (K): N 118.490 118.490 121.847 -3.357 RESID 94 (K): HA 4.980 4.980 5.334 -0.354 RESID 94 (K): CA 54.660 54.660 54.905 -0.245 RESID 94 (K): CB 36.030 36.030 36.111 -0.081 RESID 94 (K): H 8.770 8.770 8.130 0.640 RESID 95 (R): N 121.240 121.240 123.968 -2.728 RESID 95 (R): HA 4.710 4.710 4.262 0.448 RESID 95 (R): CA 55.870 55.870 57.499 -1.629 RESID 95 (R): CB 31.260 31.260 30.620 0.640 RESID 95 (R): H 8.660 8.660 8.371 0.289 RESID 96 (T): N 115.940 115.940 118.869 -2.929 RESID 96 (T): HA 4.000 4.000 4.281 -0.281 RESID 96 (T): CA 63.560 63.560 63.667 -0.107 RESID 96 (T): CB 67.770 67.770 68.757 -0.987 RESID 96 (T): H 8.430 8.430 8.776 -0.346 RESID 97 (D): N 119.670 119.670 120.193 -0.523 RESID 97 (D): HA 4.230 4.230 4.631 -0.401 RESID 97 (D): CA 55.520 55.520 55.728 -0.208 RESID 97 (D): CB 38.360 38.360 41.047 -2.687 RESID 97 (D): H 9.000 9.000 8.332 0.668 RESID 98 (N): N 114.990 114.990 114.478 0.512 RESID 98 (N): HA 4.680 4.680 4.736 -0.056 RESID 98 (N): CA 51.220 51.220 53.213 -1.993 RESID 98 (N): CB 38.980 38.980 39.968 -0.988 RESID 98 (N): H 8.580 8.580 8.394 0.186 RESID 99 (G): N 106.800 106.800 109.494 -2.694 RESID 99 (G): CA 45.880 45.880 45.091 0.789 RESID 99 (G): H 7.730 7.730 7.905 -0.175 RESID 100 (N): N 117.650 117.650 118.238 -0.588 RESID 100 (N): HA 4.630 4.630 4.668 -0.038 RESID 100 (N): CA 52.450 52.450 53.084 -0.634 RESID 100 (N): CB 38.950 38.950 39.371 -0.421 RESID 100 (N): H 8.380 8.380 8.204 0.176 RESID 101 (E): N 118.040 118.040 121.149 -3.109 RESID 101 (E): HA 4.690 4.690 4.447 0.243 RESID 101 (E): CA 56.420 56.420 55.808 0.612 RESID 101 (E): CB 31.470 31.470 30.766 0.704 RESID 101 (E): H 8.650 8.650 8.556 0.094 RESID 102 (L): N 123.950 123.950 127.654 -3.704 RESID 102 (L): HA 5.080 5.080 5.178 -0.098 RESID 102 (L): CA 54.980 54.980 53.703 1.277 RESID 102 (L): CB 45.410 45.410 45.751 -0.341 RESID 102 (L): H 8.880 8.880 7.965 0.915 RESID 103 (N): N 121.950 121.950 123.206 -1.256 RESID 103 (N): HA 5.580 5.580 5.487 0.093 RESID 103 (N): CA 51.680 51.680 52.292 -0.612 RESID 103 (N): CB 41.720 41.720 41.753 -0.033 RESID 103 (N): H 8.440 8.440 8.552 -0.112 RESID 104 (T): N 115.340 115.340 117.043 -1.703 RESID 104 (T): HA 5.560 5.560 5.277 0.283 RESID 104 (T): CA 57.860 57.860 59.592 -1.732 RESID 104 (T): CB 69.970 69.970 70.734 -0.764 RESID 104 (T): H 8.990 8.990 8.986 0.004 RESID 105 (V): N 125.550 125.550 125.321 0.229 RESID 105 (V): HA 5.340 5.340 5.000 0.340 RESID 105 (V): CA 60.350 60.350 59.748 0.602 RESID 105 (V): CB 36.330 36.330 34.489 1.841 RESID 105 (V): H 8.080 8.080 8.830 -0.750 RESID 106 (R): N 123.070 123.070 125.395 -2.325 RESID 106 (R): HA 5.010 5.010 4.937 0.073 RESID 106 (R): CA 54.550 54.550 54.820 -0.270 RESID 106 (R): CB 34.020 34.020 32.275 1.745 RESID 106 (R): H 9.420 9.420 8.380 1.040 RESID 107 (E): N 118.990 118.990 123.517 -4.527 RESID 107 (E): HA 4.850 4.850 4.755 0.095 RESID 107 (E): CA 54.070 54.070 54.943 -0.873 RESID 107 (E): CB 33.990 33.990 34.722 -0.732 RESID 107 (E): H 8.530 8.530 8.325 0.205 RESID 108 (I): N 122.850 122.850 121.287 1.563 RESID 108 (I): HA 4.740 4.740 4.430 0.310 RESID 108 (I): CA 58.550 58.550 60.243 -1.693 RESID 108 (I): CB 36.080 36.080 40.340 -4.260 RESID 108 (I): H 8.790 8.790 8.480 0.310 RESID 109 (I): N 128.170 128.170 128.729 -0.559 RESID 109 (I): HA 4.170 4.170 4.494 -0.324 RESID 109 (I): CA 60.390 60.390 59.956 0.434 RESID 109 (I): CB 38.780 38.780 39.464 -0.684 RESID 109 (I): H 8.830 8.830 8.362 0.468 RESID 110 (G): N 117.990 117.990 116.802 1.188 RESID 110 (G): CA 47.160 47.160 46.961 0.199 RESID 110 (G): H 9.070 9.070 8.760 0.310 RESID 111 (D): N 122.420 122.420 126.451 -4.031 RESID 111 (D): HA 4.690 4.690 4.956 -0.266 RESID 111 (D): CA 53.830 53.830 53.790 0.040 RESID 111 (D): CB 41.200 41.200 42.340 -1.140 RESID 111 (D): H 8.680 8.680 8.508 0.172 RESID 112 (E): N 116.940 116.940 117.475 -0.535 RESID 112 (E): HA 5.060 5.060 4.965 0.095 RESID 112 (E): CA 54.960 54.960 54.950 0.010 RESID 112 (E): CB 32.750 32.750 32.581 0.169 RESID 112 (E): H 7.880 7.880 8.041 -0.161 RESID 113 (L): N 122.220 122.220 124.026 -1.806 RESID 113 (L): HA 4.300 4.300 4.126 0.174 RESID 113 (L): CA 53.740 53.740 55.062 -1.322 RESID 113 (L): CB 41.550 41.550 43.011 -1.460 RESID 113 (L): H 7.820 7.820 7.905 -0.085 RESID 114 (V): N 126.870 126.870 117.544 9.326 RESID 114 (V): HA 4.440 4.440 4.888 -0.448 RESID 114 (V): CA 61.630 61.630 59.049 2.581 RESID 114 (V): CB 32.880 32.880 34.920 -2.040 RESID 114 (V): H 9.260 9.260 8.648 0.612 RESID 115 (Q): N 128.730 128.730 124.043 4.687 RESID 115 (Q): HA 5.710 5.710 4.953 0.757 RESID 115 (Q): CA 52.880 52.880 54.827 -1.947 RESID 115 (Q): CB 29.350 29.350 31.860 -2.510 RESID 115 (Q): H 9.330 9.330 8.300 1.030 RESID 116 (T): N 119.280 119.280 123.161 -3.881 RESID 116 (T): HA 4.860 4.860 4.945 -0.085 RESID 116 (T): CA 60.640 60.640 62.791 -2.151 RESID 116 (T): CB 69.900 69.900 69.886 0.014 RESID 116 (T): H 8.730 8.730 8.459 0.271 RESID 117 (Y): N 125.080 125.080 124.750 0.330 RESID 117 (Y): HA 5.130 5.130 5.038 0.092 RESID 117 (Y): CA 54.280 54.280 56.647 -2.367 RESID 117 (Y): CB 42.420 42.420 41.989 0.431 RESID 117 (Y): H 9.340 9.340 9.632 -0.292 RESID 118 (V): N 118.870 118.870 121.464 -2.594 RESID 118 (V): HA 5.270 5.270 4.989 0.281 RESID 118 (V): CA 61.600 61.600 61.173 0.427 RESID 118 (V): CB 34.520 34.520 33.117 1.403 RESID 118 (V): H 9.110 9.110 9.364 -0.254 RESID 119 (Y): N 126.230 126.230 129.248 -3.018 RESID 119 (Y): HA 4.820 4.820 4.832 -0.012 RESID 119 (Y): CA 57.640 57.640 56.459 1.181 RESID 119 (Y): CB 43.290 43.290 40.957 2.333 RESID 119 (Y): H 9.000 9.000 8.901 0.099 RESID 120 (E): N 124.300 124.300 125.644 -1.344 RESID 120 (E): HA 3.330 3.330 3.856 -0.526 RESID 120 (E): CA 55.590 55.590 56.906 -1.315 RESID 120 (E): CB 28.430 28.430 27.404 1.026 RESID 120 (E): H 9.490 9.490 8.832 0.658 RESID 121 (G): N 100.550 100.550 104.688 -4.138 RESID 121 (G): CA 45.060 45.060 45.447 -0.387 RESID 121 (G): H 8.320 8.320 8.621 -0.301 RESID 122 (V): N 122.020 122.020 118.945 3.075 RESID 122 (V): HA 4.130 4.130 4.309 -0.179 RESID 122 (V): CA 62.200 62.200 61.265 0.935 RESID 122 (V): CB 32.490 32.490 33.480 -0.990 RESID 122 (V): H 8.280 8.280 7.672 0.608 RESID 123 (E): N 125.550 125.550 129.216 -3.666 RESID 123 (E): HA 5.670 5.670 4.992 0.678 RESID 123 (E): CA 53.570 53.570 55.373 -1.803 RESID 123 (E): CB 32.600 32.600 30.114 2.486 RESID 123 (E): H 8.580 8.580 8.806 -0.226 RESID 124 (A): N 124.610 124.610 129.491 -4.881 RESID 124 (A): HA 5.030 5.030 5.141 -0.111 RESID 124 (A): CA 50.150 50.150 50.605 -0.455 RESID 124 (A): CB 23.570 23.570 22.734 0.836 RESID 124 (A): H 9.170 9.170 9.322 -0.152 RESID 125 (K): N 114.180 114.180 118.418 -4.238 RESID 125 (K): HA 5.400 5.400 5.246 0.154 RESID 125 (K): CA 54.350 54.350 54.636 -0.286 RESID 125 (K): CB 37.640 37.640 35.832 1.808 RESID 125 (K): H 8.550 8.550 8.848 -0.298 RESID 126 (R): N 117.910 117.910 122.734 -4.824 RESID 126 (R): HA 4.680 4.680 4.463 0.217 RESID 126 (R): CA 56.600 56.600 55.006 1.594 RESID 126 (R): CB 33.400 33.400 31.908 1.492 RESID 126 (R): H 9.050 9.050 8.039 1.011 RESID 127 (I): N 121.400 121.400 126.505 -5.105 RESID 127 (I): HA 4.920 4.920 4.434 0.486 RESID 127 (I): CA 60.960 60.960 60.325 0.635 RESID 127 (I): CB 39.800 39.800 38.662 1.138 RESID 127 (I): H 8.650 8.650 8.001 0.649 RESID 128 (F): N 125.030 125.030 127.903 -2.873 RESID 128 (F): HA 5.170 5.170 4.996 0.174 RESID 128 (F): CA 55.610 55.610 56.746 -1.136 RESID 128 (F): CB 42.680 42.680 40.647 2.033 RESID 128 (F): H 10.010 10.010 8.502 1.508 RESID 129 (K): N 117.030 117.030 122.608 -5.578 RESID 129 (K): HA 5.250 5.250 4.976 0.274 RESID 129 (K): CA 54.170 54.170 54.344 -0.174 RESID 129 (K): CB 36.400 36.400 36.052 0.348 RESID 129 (K): H 8.810 8.810 9.007 -0.197 RESID 130 (K): N 121.620 121.620 124.657 -3.037 RESID 130 (K): HA 4.110 4.110 4.031 0.079 RESID 130 (K): CA 56.870 56.870 57.828 -0.958 RESID 130 (K): CB 32.660 32.660 32.093 0.567 RESID 130 (K): H 9.030 9.030 8.824 0.206 N HA C CA CB H RESID -3 (V): 2.387 -0.464 ----- -0.520 -2.213 -0.931 RESID -2 (G): 0.969 ----- ----- 0.755 ----- -0.413 RESID -1 (T): -1.487 -0.041 ----- -0.289 0.133 -0.333 RESID 0 (Q): -5.895 -0.196 ----- -0.680 -0.982 -0.170 RESID 1 (A): -1.354 -0.458 ----- 0.837 -0.308 -0.429 RESID 2 (F): -6.960 -0.139 ----- -1.260 0.068 -0.136 RESID 3 (D): -1.743 -0.081 ----- -0.894 -0.510 -1.014 RESID 4 (S): 3.689 -0.437 ----- 2.302 -0.601 -0.519 RESID 5 (T): -3.131 -0.068 ----- 0.798 -0.447 -0.285 RESID 6 (W): -0.689 -0.078 ----- -0.090 0.516 0.170 RESID 7 (K): -0.700 0.369 ----- 0.001 -0.832 0.503 RESID 8 (V): 2.803 -0.525 ----- -0.634 -0.241 0.430 RESID 9 (D): -3.099 0.014 ----- 0.112 3.263 1.267 RESID 10 (R): -4.687 0.156 ----- -0.340 -1.243 -0.215 RESID 11 (S): -3.819 0.286 ----- -0.524 0.435 0.150 RESID 12 (E): -0.389 0.019 ----- -1.407 0.310 0.498 RESID 13 (N): -0.342 0.099 ----- -0.823 1.319 0.287 RESID 14 (Y): -2.070 0.334 ----- -2.086 1.195 0.455 RESID 15 (D): -1.409 -0.040 ----- 1.118 0.910 -0.268 RESID 16 (K): -1.395 -0.104 ----- -0.782 -1.145 0.399 RESID 17 (F): -0.991 -0.266 ----- -0.285 1.475 0.160 RESID 18 (M): -0.538 -0.639 ----- 0.890 2.722 0.437 RESID 19 (E): -0.025 -0.189 ----- 0.205 0.337 0.644 RESID 20 (K): 2.094 -0.047 ----- -1.665 -0.694 -0.176 RESID 21 (M): -0.884 -0.721 ----- -1.763 -0.740 0.046 RESID 22 (G): 0.195 ----- ----- 0.500 ----- 0.118 RESID 23 (V): -0.706 -0.247 ----- -1.506 -0.549 -0.132 RESID 24 (N): 3.464 -0.317 ----- 0.863 -0.231 0.648 RESID 25 (I): -1.351 -0.107 ----- -0.126 0.250 -0.071 RESID 26 (V): 0.425 -0.176 ----- -0.647 0.577 -0.252 RESID 27 (K): -2.059 0.056 ----- -0.823 0.866 -0.550 RESID 28 (R): 0.366 -0.367 ----- 1.018 0.455 0.079 RESID 29 (K): -2.574 -0.183 ----- -0.713 -0.745 0.044 RESID 30 (L): 1.890 -0.467 ----- -0.352 0.563 -0.279 RESID 31 (A): -0.881 -0.280 ----- -0.191 0.709 0.803 RESID 32 (A): -4.820 -0.256 ----- -0.092 -1.334 -0.267 RESID 33 (H): -1.083 0.112 ----- -2.182 -1.747 -0.135 RESID 34 (D): -3.658 -0.659 ----- -1.252 -1.047 -1.202 RESID 35 (N): 0.549 -0.180 ----- -0.407 -0.097 0.390 RESID 36 (L): -4.801 -0.143 ----- 1.238 -0.288 -1.058 RESID 37 (K): -1.554 1.020 ----- -0.885 1.686 1.330 RESID 38 (L): -6.090 0.238 ----- -1.453 1.104 0.632 RESID 39 (T): -1.033 0.223 ----- 0.438 -0.618 0.896 RESID 40 (I): -0.367 0.304 ----- 1.357 1.464 -0.809 RESID 41 (T): -0.460 -0.565 ----- -0.875 -0.254 -0.132 RESID 42 (Q): 0.649 -0.217 ----- -0.154 -1.382 0.088 RESID 43 (E): 2.664 -0.262 ----- -1.486 -0.567 0.694 RESID 44 (G): 1.645 ----- ----- 1.775 ----- 0.913 RESID 45 (N): 2.121 0.089 ----- -0.338 -0.688 0.082 RESID 46 (K): -2.012 -0.163 ----- -0.095 -0.515 0.732 RESID 47 (F): -1.640 -0.399 ----- -0.331 -1.284 0.123 RESID 48 (T): -8.316 -0.653 ----- -0.120 -0.698 -1.006 RESID 49 (V): 3.206 -0.718 ----- 1.690 -0.426 0.810 RESID 50 (K): 0.472 0.108 ----- 0.142 -2.281 0.945 RESID 51 (E): 0.434 -0.557 ----- 0.304 -1.705 0.630 RESID 52 (S): -0.920 0.680 ----- -1.160 -0.033 0.694 RESID 53 (S): -1.378 -0.045 ----- -0.221 2.270 0.503 RESID 54 (A): -5.618 -0.170 ----- -1.395 -0.459 0.573 RESID 55 (F): -4.531 -0.233 ----- 2.622 1.514 0.416 RESID 56 (R): -6.149 0.263 ----- -0.188 -2.309 0.221 RESID 57 (N): -4.015 0.195 ----- 0.033 -0.195 -0.215 RESID 58 (I): -1.804 0.053 ----- -0.226 1.374 0.549 RESID 59 (E): -0.254 0.279 ----- -0.519 0.682 0.104 RESID 60 (V): -0.789 -0.102 ----- -0.400 -0.036 0.870 RESID 61 (V): -1.610 -0.304 ----- 0.225 -0.549 -0.051 RESID 62 (F): -6.494 -0.087 ----- -0.481 -1.655 -0.963 RESID 63 (E): -1.483 0.599 ----- -1.339 -1.316 1.002 RESID 64 (L): -2.740 0.266 ----- -0.312 -0.364 0.383 RESID 65 (G): -6.148 ----- ----- 0.526 ----- 0.579 RESID 66 (V): -0.507 -0.040 ----- 1.526 0.722 0.043 RESID 67 (T): 5.104 -0.389 ----- 0.632 -0.953 0.475 RESID 68 (F): -0.226 0.139 ----- -0.365 0.301 1.410 RESID 69 (N): -3.655 0.638 ----- -0.828 0.190 -0.112 RESID 70 (Y): -6.319 -0.247 ----- 0.220 0.765 -0.041 RESID 71 (N): 0.245 -0.360 ----- -0.744 -2.340 -0.119 RESID 72 (L): -2.014 -0.540 ----- 0.412 -1.287 0.635 RESID 73 (A): -1.864 -0.484 ----- -0.377 -1.537 0.521 RESID 74 (D): -5.037 -0.346 ----- -1.984 -1.321 -1.228 RESID 75 (G): -0.494 ----- ----- -0.375 ----- 0.373 RESID 76 (T): 2.019 -0.608 ----- 2.243 -1.555 -0.051 RESID 77 (E): 2.102 -0.739 ----- 2.102 0.240 -0.006 RESID 78 (L): -0.315 0.293 ----- -0.048 1.891 0.180 RESID 79 (R): -3.923 0.165 ----- -1.032 1.993 0.292 RESID 80 (G): 0.080 ----- ----- 1.630 ----- 0.879 RESID 81 (T): -7.379 -0.235 ----- -2.919 1.588 -1.288 RESID 82 (W): -2.344 -0.348 ----- -0.753 0.036 0.095 RESID 83 (S): -1.197 -0.121 ----- -0.246 0.110 -0.397 RESID 84 (L): -2.868 0.327 ----- -1.071 1.620 0.149 RESID 85 (E): 0.653 -0.155 ----- -0.506 -1.761 -0.237 RESID 86 (G): 0.572 ----- ----- 0.044 ----- 0.086 RESID 87 (N): -0.937 -0.154 ----- -0.414 -2.160 0.036 RESID 88 (K): -3.431 0.218 ----- -0.325 -1.431 -0.223 RESID 89 (L): -2.259 0.322 ----- -1.689 -0.359 -0.460 RESID 90 (I): -1.336 0.243 ----- 1.195 -0.328 0.701 RESID 91 (G): 6.145 ----- ----- 1.580 ----- 1.261 RESID 92 (K): 0.604 -0.508 ----- -0.095 -3.849 -0.677 RESID 93 (F): -0.226 0.036 ----- -1.599 0.029 0.022 RESID 94 (K): -3.357 -0.354 ----- -0.245 -0.081 0.640 RESID 95 (R): -2.728 0.448 ----- -1.629 0.640 0.289 RESID 96 (T): -2.929 -0.281 ----- -0.107 -0.987 -0.346 RESID 97 (D): -0.523 -0.401 ----- -0.208 -2.687 0.668 RESID 98 (N): 0.512 -0.056 ----- -1.993 -0.988 0.186 RESID 99 (G): -2.694 ----- ----- 0.789 ----- -0.175 RESID 100 (N): -0.588 -0.038 ----- -0.634 -0.421 0.176 RESID 101 (E): -3.109 0.243 ----- 0.612 0.704 0.094 RESID 102 (L): -3.704 -0.098 ----- 1.277 -0.341 0.915 RESID 103 (N): -1.256 0.093 ----- -0.612 -0.033 -0.112 RESID 104 (T): -1.703 0.283 ----- -1.732 -0.764 0.004 RESID 105 (V): 0.229 0.340 ----- 0.602 1.841 -0.750 RESID 106 (R): -2.325 0.073 ----- -0.270 1.745 1.040 RESID 107 (E): -4.527 0.095 ----- -0.873 -0.732 0.205 RESID 108 (I): 1.563 0.310 ----- -1.693 -4.260 0.310 RESID 109 (I): -0.559 -0.324 ----- 0.434 -0.684 0.468 RESID 110 (G): 1.188 ----- ----- 0.199 ----- 0.310 RESID 111 (D): -4.031 -0.266 ----- 0.040 -1.140 0.172 RESID 112 (E): -0.535 0.095 ----- 0.010 0.169 -0.161 RESID 113 (L): -1.806 0.174 ----- -1.322 -1.460 -0.085 RESID 114 (V): 9.326 -0.448 ----- 2.581 -2.040 0.612 RESID 115 (Q): 4.687 0.757 ----- -1.947 -2.510 1.030 RESID 116 (T): -3.881 -0.085 ----- -2.151 0.014 0.271 RESID 117 (Y): 0.330 0.092 ----- -2.367 0.431 -0.292 RESID 118 (V): -2.594 0.281 ----- 0.427 1.403 -0.254 RESID 119 (Y): -3.018 -0.012 ----- 1.181 2.333 0.099 RESID 120 (E): -1.344 -0.526 ----- -1.315 1.026 0.658 RESID 121 (G): -4.138 ----- ----- -0.387 ----- -0.301 RESID 122 (V): 3.075 -0.179 ----- 0.935 -0.990 0.608 RESID 123 (E): -3.666 0.678 ----- -1.803 2.486 -0.226 RESID 124 (A): -4.881 -0.111 ----- -0.455 0.836 -0.152 RESID 125 (K): -4.238 0.154 ----- -0.286 1.808 -0.298 RESID 126 (R): -4.824 0.217 ----- 1.594 1.492 1.011 RESID 127 (I): -5.105 0.486 ----- 0.635 1.138 0.649 RESID 128 (F): -2.873 0.174 ----- -1.136 2.033 1.508 RESID 129 (K): -5.578 0.274 ----- -0.174 0.348 -0.197 RESID 130 (K): -3.037 0.079 ----- -0.958 0.567 0.206 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 134 Average Difference: 1.436 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 146 Average Difference: 0.053 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 135 Average Difference: 0.227 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 124 Average Difference: 0.144 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 134 Average Difference: -0.152 +/- 0.560 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.119 -0.589 RESID -4 (H): CA 55.270 55.270 54.921 0.349 RESID -4 (H): CB 29.680 29.680 31.484 -1.804 RESID -3 (V): N 120.790 120.790 118.303 2.487 RESID -3 (V): HA 4.030 4.030 4.642 -0.612 RESID -3 (V): CA 61.940 61.940 62.168 -0.228 RESID -3 (V): CB 32.660 32.660 34.494 -1.834 RESID -3 (V): H 8.200 8.200 9.269 -1.069 RESID -2 (G): N 110.930 110.930 109.029 1.901 RESID -2 (G): CA 44.970 44.970 44.182 0.788 RESID -2 (G): H 8.450 8.450 8.959 -0.509 RESID -1 (T): N 111.340 111.340 114.270 -2.930 RESID -1 (T): HA 4.260 4.260 4.310 -0.050 RESID -1 (T): CA 61.690 61.690 62.545 -0.855 RESID -1 (T): CB 69.110 69.110 69.105 0.006 RESID -1 (T): H 8.060 8.060 8.028 0.032 RESID 0 (Q): N 120.380 120.380 125.970 -5.590 RESID 0 (Q): HA 4.240 4.240 4.472 -0.232 RESID 0 (Q): CA 55.610 55.610 56.277 -0.667 RESID 0 (Q): CB 28.290 28.290 29.441 -1.151 RESID 0 (Q): H 8.380 8.380 8.496 -0.116 RESID 1 (A): N 121.240 121.240 122.643 -1.403 RESID 1 (A): HA 3.960 3.960 4.332 -0.372 RESID 1 (A): CA 53.590 53.590 53.293 0.297 RESID 1 (A): CB 18.970 18.970 19.533 -0.563 RESID 1 (A): H 8.200 8.200 8.378 -0.178 RESID 2 (F): N 111.160 111.160 118.505 -7.345 RESID 2 (F): HA 4.370 4.370 4.562 -0.192 RESID 2 (F): CA 59.050 59.050 59.493 -0.443 RESID 2 (F): CB 38.980 38.980 38.763 0.217 RESID 2 (F): H 8.270 8.270 8.353 -0.083 RESID 3 (D): N 117.400 117.400 117.884 -0.484 RESID 3 (D): HA 4.810 4.810 4.792 0.018 RESID 3 (D): CA 54.350 54.350 54.904 -0.555 RESID 3 (D): CB 39.090 39.090 39.007 0.083 RESID 3 (D): H 7.520 7.520 8.461 -0.941 RESID 4 (S): N 119.700 119.700 117.526 2.174 RESID 4 (S): HA 4.130 4.130 4.576 -0.446 RESID 4 (S): CA 59.050 59.050 57.411 1.639 RESID 4 (S): CB 64.900 64.900 66.161 -1.261 RESID 4 (S): H 8.190 8.190 8.638 -0.448 RESID 5 (T): N 114.600 114.600 118.355 -3.755 RESID 5 (T): HA 5.030 5.030 4.979 0.051 RESID 5 (T): CA 63.030 63.030 62.218 0.812 RESID 5 (T): CB 68.850 68.850 69.426 -0.576 RESID 5 (T): H 8.020 8.020 8.039 -0.019 RESID 6 (W): N 127.380 127.380 128.161 -0.781 RESID 6 (W): HA 5.180 5.180 5.240 -0.060 RESID 6 (W): CA 54.830 54.830 54.495 0.335 RESID 6 (W): CB 31.900 31.900 30.592 1.308 RESID 6 (W): H 9.460 9.460 9.118 0.342 RESID 7 (K): N 121.790 121.790 121.668 0.122 RESID 7 (K): HA 5.380 5.380 4.914 0.466 RESID 7 (K): CA 54.160 54.160 54.499 -0.339 RESID 7 (K): CB 35.590 35.590 35.430 0.160 RESID 7 (K): H 9.880 9.880 9.243 0.637 RESID 8 (V): N 126.780 126.780 122.548 4.232 RESID 8 (V): HA 3.250 3.250 3.853 -0.603 RESID 8 (V): CA 64.100 64.100 64.695 -0.595 RESID 8 (V): CB 31.270 31.270 30.684 0.586 RESID 8 (V): H 8.780 8.780 8.261 0.519 RESID 9 (D): N 126.350 126.350 129.324 -2.974 RESID 9 (D): HA 4.860 4.860 4.902 -0.042 RESID 9 (D): CA 55.110 55.110 55.392 -0.282 RESID 9 (D): CB 46.430 46.430 43.328 3.102 RESID 9 (D): H 9.700 9.700 8.487 1.213 RESID 10 (R): N 111.230 111.230 116.420 -5.190 RESID 10 (R): HA 4.670 4.670 4.550 0.120 RESID 10 (R): CA 54.690 54.690 55.042 -0.352 RESID 10 (R): CB 30.910 30.910 32.317 -1.407 RESID 10 (R): H 7.720 7.720 8.002 -0.282 RESID 11 (S): N 111.880 111.880 115.216 -3.336 RESID 11 (S): HA 5.230 5.230 5.113 0.117 RESID 11 (S): CA 56.980 56.980 57.354 -0.374 RESID 11 (S): CB 65.870 65.870 66.526 -0.656 RESID 11 (S): H 8.540 8.540 8.272 0.268 RESID 12 (E): N 121.140 121.140 120.259 0.881 RESID 12 (E): HA 4.660 4.660 4.656 0.004 RESID 12 (E): CA 55.040 55.040 56.344 -1.304 RESID 12 (E): CB 32.660 32.660 32.842 -0.182 RESID 12 (E): H 9.420 9.420 8.703 0.717 RESID 13 (N): N 120.670 120.670 119.439 1.231 RESID 13 (N): HA 4.650 4.650 4.495 0.155 RESID 13 (N): CA 53.830 53.830 54.113 -0.283 RESID 13 (N): CB 39.450 39.450 38.016 1.434 RESID 13 (N): H 9.290 9.290 9.101 0.189 RESID 14 (Y): N 117.970 117.970 119.239 -1.269 RESID 14 (Y): HA 4.400 4.400 4.115 0.285 RESID 14 (Y): CA 58.900 58.900 61.428 -2.528 RESID 14 (Y): CB 39.340 39.340 37.958 1.382 RESID 14 (Y): H 8.290 8.290 8.705 -0.415 RESID 15 (D): N 117.230 117.230 116.538 0.692 RESID 15 (D): HA 4.060 4.060 4.246 -0.186 RESID 15 (D): CA 58.180 58.180 57.884 0.296 RESID 15 (D): CB 40.730 40.730 39.657 1.073 RESID 15 (D): H 8.510 8.510 8.904 -0.394 RESID 16 (K): N 117.610 117.610 120.095 -2.485 RESID 16 (K): HA 3.970 3.970 4.043 -0.073 RESID 16 (K): CA 57.930 57.930 59.047 -1.117 RESID 16 (K): CB 31.300 31.300 32.446 -1.145 RESID 16 (K): H 7.980 7.980 7.639 0.341 RESID 17 (F): N 119.270 119.270 120.376 -1.106 RESID 17 (F): HA 3.910 3.910 4.157 -0.247 RESID 17 (F): CA 61.490 61.490 61.809 -0.319 RESID 17 (F): CB 40.370 40.370 39.003 1.367 RESID 17 (F): H 7.670 7.670 7.581 0.089 RESID 18 (M): N 116.410 116.410 118.089 -1.679 RESID 18 (M): HA 3.180 3.180 3.922 -0.742 RESID 18 (M): CA 60.020 60.020 59.676 0.344 RESID 18 (M): CB 34.520 34.520 32.218 2.302 RESID 18 (M): H 8.170 8.170 8.245 -0.075 RESID 19 (E): N 118.730 118.730 118.577 0.153 RESID 19 (E): HA 3.730 3.730 4.025 -0.295 RESID 19 (E): CA 59.340 59.340 59.101 0.239 RESID 19 (E): CB 29.320 29.320 29.041 0.279 RESID 19 (E): H 8.430 8.430 8.469 -0.039 RESID 20 (K): N 121.570 121.570 119.091 2.479 RESID 20 (K): HA 4.020 4.020 4.075 -0.055 RESID 20 (K): CA 56.920 56.920 58.578 -1.658 RESID 20 (K): CB 31.510 31.510 32.459 -0.949 RESID 20 (K): H 7.960 7.960 7.980 -0.020 RESID 21 (M): N 113.100 113.100 115.320 -2.220 RESID 21 (M): HA 3.590 3.590 4.151 -0.561 RESID 21 (M): CA 55.600 55.600 55.889 -0.289 RESID 21 (M): CB 32.600 32.600 32.970 -0.370 RESID 21 (M): H 7.430 7.430 7.889 -0.459 RESID 22 (G): N 106.070 106.070 105.786 0.284 RESID 22 (G): CA 45.070 45.070 44.721 0.349 RESID 22 (G): H 7.640 7.640 7.452 0.188 RESID 23 (V): N 119.820 119.820 119.532 0.288 RESID 23 (V): HA 3.600 3.600 3.939 -0.339 RESID 23 (V): CA 62.180 62.180 62.482 -0.302 RESID 23 (V): CB 31.880 31.880 32.821 -0.941 RESID 23 (V): H 7.360 7.360 7.728 -0.368 RESID 24 (N): N 126.540 126.540 122.980 3.560 RESID 24 (N): HA 4.320 4.320 4.816 -0.496 RESID 24 (N): CA 53.870 53.870 52.407 1.463 RESID 24 (N): CB 39.540 39.540 39.981 -0.441 RESID 24 (N): H 8.870 8.870 8.449 0.421 RESID 25 (I): N 121.160 121.160 123.288 -2.128 RESID 25 (I): HA 3.640 3.640 3.806 -0.166 RESID 25 (I): CA 64.570 64.570 64.605 -0.035 RESID 25 (I): CB 38.480 38.480 38.328 0.152 RESID 25 (I): H 8.540 8.540 8.628 -0.088 RESID 26 (V): N 119.560 119.560 118.459 1.101 RESID 26 (V): HA 3.620 3.620 3.780 -0.160 RESID 26 (V): CA 65.850 65.850 66.053 -0.203 RESID 26 (V): CB 31.490 31.490 30.510 0.980 RESID 26 (V): H 7.520 7.520 8.010 -0.490 RESID 27 (K): N 117.100 117.100 119.906 -2.806 RESID 27 (K): HA 4.070 4.070 4.042 0.028 RESID 27 (K): CA 58.180 58.180 59.008 -0.828 RESID 27 (K): CB 32.350 32.350 31.795 0.555 RESID 27 (K): H 7.610 7.610 7.336 0.274 RESID 28 (R): N 117.290 117.290 117.736 -0.446 RESID 28 (R): HA 3.800 3.800 4.236 -0.436 RESID 28 (R): CA 59.510 59.510 58.555 0.955 RESID 28 (R): CB 30.540 30.540 30.095 0.445 RESID 28 (R): H 8.490 8.490 8.368 0.122 RESID 29 (K): N 117.320 117.320 118.836 -1.516 RESID 29 (K): HA 3.990 3.990 4.223 -0.233 RESID 29 (K): CA 59.170 59.170 59.772 -0.602 RESID 29 (K): CB 31.870 31.870 32.774 -0.904 RESID 29 (K): H 7.690 7.690 7.389 0.301 RESID 30 (L): N 117.730 117.730 115.556 2.174 RESID 30 (L): HA 4.020 4.020 4.525 -0.505 RESID 30 (L): CA 56.650 56.650 56.682 -0.032 RESID 30 (L): CB 41.920 41.920 41.269 0.651 RESID 30 (L): H 7.150 7.150 7.472 -0.322 RESID 31 (A): N 119.060 119.060 120.690 -1.630 RESID 31 (A): HA 4.110 4.110 4.327 -0.217 RESID 31 (A): CA 54.360 54.360 54.284 0.076 RESID 31 (A): CB 19.580 19.580 19.068 0.512 RESID 31 (A): H 8.550 8.550 8.063 0.487 RESID 32 (A): N 114.400 114.400 119.275 -4.875 RESID 32 (A): HA 4.100 4.100 4.218 -0.118 RESID 32 (A): CA 53.060 53.060 53.535 -0.475 RESID 32 (A): CB 18.400 18.400 19.816 -1.416 RESID 32 (A): H 7.310 7.310 7.686 -0.376 RESID 33 (H): N 115.590 115.590 116.315 -0.725 RESID 33 (H): HA 4.940 4.940 4.779 0.161 RESID 33 (H): CA 53.230 53.230 55.594 -2.364 RESID 33 (H): CB 28.000 28.000 29.741 -1.741 RESID 33 (H): H 7.590 7.590 7.973 -0.384 RESID 34 (D): N 116.060 116.060 119.945 -3.885 RESID 34 (D): HA 3.930 3.930 4.550 -0.620 RESID 34 (D): CA 54.270 54.270 55.457 -1.187 RESID 34 (D): CB 40.560 40.560 41.432 -0.872 RESID 34 (D): H 7.210 7.210 8.083 -0.873 RESID 35 (N): N 116.630 116.630 116.812 -0.182 RESID 35 (N): HA 4.180 4.180 4.313 -0.133 RESID 35 (N): CA 53.220 53.220 53.647 -0.427 RESID 35 (N): CB 37.190 37.190 37.483 -0.293 RESID 35 (N): H 8.940 8.940 8.530 0.410 RESID 36 (L): N 117.170 117.170 121.906 -4.736 RESID 36 (L): HA 4.280 4.280 4.518 -0.238 RESID 36 (L): CA 56.760 56.760 55.474 1.286 RESID 36 (L): CB 42.220 42.220 42.493 -0.273 RESID 36 (L): H 6.810 6.810 7.820 -1.010 RESID 37 (K): N 126.000 126.000 127.794 -1.794 RESID 37 (K): HA 5.570 5.570 4.559 1.011 RESID 37 (K): CA 54.510 54.510 55.490 -0.980 RESID 37 (K): CB 35.780 35.780 33.989 1.791 RESID 37 (K): H 9.400 9.400 8.143 1.257 RESID 38 (L): N 121.140 121.140 127.067 -5.927 RESID 38 (L): HA 5.530 5.530 5.404 0.126 RESID 38 (L): CA 52.080 52.080 53.605 -1.524 RESID 38 (L): CB 46.180 46.180 45.531 0.650 RESID 38 (L): H 9.290 9.290 8.696 0.594 RESID 39 (T): N 119.420 119.420 120.458 -1.038 RESID 39 (T): HA 5.210 5.210 4.971 0.239 RESID 39 (T): CA 62.310 62.310 61.750 0.560 RESID 39 (T): CB 69.740 69.740 70.134 -0.394 RESID 39 (T): H 9.120 9.120 8.164 0.956 RESID 40 (I): N 127.450 127.450 128.903 -1.453 RESID 40 (I): HA 4.850 4.850 4.506 0.344 RESID 40 (I): CA 60.870 60.870 59.453 1.417 RESID 40 (I): CB 39.530 39.530 37.336 2.195 RESID 40 (I): H 8.510 8.510 9.353 -0.843 RESID 41 (T): N 119.150 119.150 121.174 -2.024 RESID 41 (T): HA 4.420 4.420 4.594 -0.174 RESID 41 (T): CA 60.460 60.460 61.434 -0.974 RESID 41 (T): CB 71.140 71.140 71.389 -0.249 RESID 41 (T): H 8.600 8.600 8.750 -0.150 RESID 42 (Q): N 125.710 125.710 124.318 1.392 RESID 42 (Q): HA 4.150 4.150 4.184 -0.034 RESID 42 (Q): CA 54.000 54.000 54.144 -0.144 RESID 42 (Q): CB 29.920 29.920 31.109 -1.189 RESID 42 (Q): H 9.100 9.100 8.112 0.988 RESID 43 (E): N 126.630 126.630 124.847 1.783 RESID 43 (E): HA 4.310 4.310 4.522 -0.212 RESID 43 (E): CA 54.320 54.320 55.766 -1.446 RESID 43 (E): CB 30.850 30.850 30.277 0.573 RESID 43 (E): H 8.780 8.780 8.058 0.722 RESID 44 (G): N 116.100 116.100 113.904 2.196 RESID 44 (G): CA 47.090 47.090 45.285 1.805 RESID 44 (G): H 8.990 8.990 8.188 0.802 RESID 45 (N): N 123.630 123.630 121.120 2.510 RESID 45 (N): HA 4.750 4.750 4.623 0.127 RESID 45 (N): CA 52.670 52.670 52.995 -0.325 RESID 45 (N): CB 38.590 38.590 39.601 -1.011 RESID 45 (N): H 8.740 8.740 8.702 0.038 RESID 46 (K): N 119.030 119.030 121.063 -2.033 RESID 46 (K): HA 4.850 4.850 4.952 -0.102 RESID 46 (K): CA 54.960 54.960 55.112 -0.152 RESID 46 (K): CB 34.080 34.080 33.945 0.135 RESID 46 (K): H 7.840 7.840 7.406 0.434 RESID 47 (F): N 125.000 125.000 126.554 -1.554 RESID 47 (F): HA 4.660 4.660 4.777 -0.117 RESID 47 (F): CA 55.930 55.930 56.987 -1.057 RESID 47 (F): CB 42.540 42.540 42.895 -0.355 RESID 47 (F): H 9.120 9.120 8.462 0.658 RESID 48 (T): N 113.720 113.720 121.349 -7.629 RESID 48 (T): HA 4.730 4.730 5.222 -0.492 RESID 48 (T): CA 61.700 61.700 61.835 -0.135 RESID 48 (T): CB 69.690 69.690 69.993 -0.303 RESID 48 (T): H 8.330 8.330 9.406 -1.076 RESID 49 (V): N 126.120 126.120 122.492 3.628 RESID 49 (V): HA 4.680 4.680 5.494 -0.814 RESID 49 (V): CA 60.930 60.930 59.201 1.729 RESID 49 (V): CB 34.310 34.310 34.560 -0.250 RESID 49 (V): H 9.590 9.590 8.608 0.982 RESID 50 (K): N 125.610 125.610 125.607 0.003 RESID 50 (K): HA 4.860 4.860 4.704 0.156 RESID 50 (K): CA 55.140 55.140 55.459 -0.319 RESID 50 (K): CB 32.410 32.410 34.656 -2.246 RESID 50 (K): H 9.130 9.130 8.202 0.928 RESID 51 (E): N 128.610 128.610 127.663 0.947 RESID 51 (E): HA 4.890 4.890 5.600 -0.710 RESID 51 (E): CA 55.130 55.130 55.074 0.056 RESID 51 (E): CB 31.680 31.680 33.019 -1.339 RESID 51 (E): H 9.040 9.040 8.314 0.726 RESID 52 (S): N 120.190 120.190 121.897 -1.707 RESID 52 (S): HA 5.480 5.480 4.843 0.637 RESID 52 (S): CA 56.040 56.040 57.228 -1.188 RESID 52 (S): CB 64.850 64.850 64.990 -0.140 RESID 52 (S): H 8.980 8.980 8.332 0.648 RESID 53 (S): N 119.490 119.490 119.527 -0.037 RESID 53 (S): HA 4.930 4.930 5.055 -0.125 RESID 53 (S): CA 56.570 56.570 55.219 1.351 RESID 53 (S): CB 68.030 68.030 65.535 2.495 RESID 53 (S): H 9.110 9.110 8.712 0.398 RESID 54 (A): N 117.940 117.940 123.165 -5.225 RESID 54 (A): HA 4.010 4.010 4.121 -0.111 RESID 54 (A): CA 53.400 53.400 54.337 -0.937 RESID 54 (A): CB 18.670 18.670 18.911 -0.241 RESID 54 (A): H 9.160 9.160 8.550 0.610 RESID 55 (F): N 109.930 109.930 115.047 -5.117 RESID 55 (F): HA 4.400 4.400 4.838 -0.438 RESID 55 (F): CA 59.280 59.280 57.136 2.144 RESID 55 (F): CB 40.640 40.640 39.775 0.865 RESID 55 (F): H 8.090 8.090 7.233 0.857 RESID 56 (R): N 110.650 110.650 118.706 -8.056 RESID 56 (R): HA 4.620 4.620 4.507 0.113 RESID 56 (R): CA 55.290 55.290 55.578 -0.288 RESID 56 (R): CB 30.110 30.110 32.464 -2.354 RESID 56 (R): H 7.410 7.410 7.700 -0.290 RESID 57 (N): N 116.560 116.560 119.535 -2.975 RESID 57 (N): HA 5.880 5.880 5.463 0.417 RESID 57 (N): CA 52.510 52.510 52.947 -0.437 RESID 57 (N): CB 40.590 40.590 41.225 -0.635 RESID 57 (N): H 8.400 8.400 8.569 -0.169 RESID 58 (I): N 115.310 115.310 115.238 0.072 RESID 58 (I): HA 4.840 4.840 4.621 0.219 RESID 58 (I): CA 59.420 59.420 60.084 -0.664 RESID 58 (I): CB 43.320 43.320 41.247 2.073 RESID 58 (I): H 8.930 8.930 8.495 0.435 RESID 59 (E): N 121.660 121.660 122.336 -0.676 RESID 59 (E): HA 5.270 5.270 4.906 0.364 RESID 59 (E): CA 54.740 54.740 55.092 -0.352 RESID 59 (E): CB 32.490 32.490 32.095 0.395 RESID 59 (E): H 8.520 8.520 8.423 0.097 RESID 60 (V): N 126.240 126.240 126.489 -0.249 RESID 60 (V): HA 4.380 4.380 4.528 -0.148 RESID 60 (V): CA 60.910 60.910 60.773 0.137 RESID 60 (V): CB 34.970 34.970 34.705 0.266 RESID 60 (V): H 9.410 9.410 8.530 0.880 RESID 61 (V): N 123.830 123.830 124.675 -0.845 RESID 61 (V): HA 5.080 5.080 5.344 -0.264 RESID 61 (V): CA 59.630 59.630 58.827 0.803 RESID 61 (V): CB 34.130 34.130 34.836 -0.706 RESID 61 (V): H 8.150 8.150 8.232 -0.082 RESID 62 (F): N 120.290 120.290 125.210 -4.920 RESID 62 (F): HA 4.810 4.810 4.881 -0.071 RESID 62 (F): CA 54.990 54.990 55.791 -0.801 RESID 62 (F): CB 41.030 41.030 42.535 -1.505 RESID 62 (F): H 8.460 8.460 8.957 -0.497 RESID 63 (E): N 118.730 118.730 121.054 -2.324 RESID 63 (E): HA 5.280 5.280 4.782 0.498 RESID 63 (E): CA 52.970 52.970 54.127 -1.157 RESID 63 (E): CB 32.210 32.210 32.803 -0.593 RESID 63 (E): H 9.550 9.550 8.751 0.799 RESID 64 (L): N 123.330 123.330 126.544 -3.214 RESID 64 (L): HA 4.440 4.440 4.219 0.221 RESID 64 (L): CA 56.010 56.010 56.541 -0.531 RESID 64 (L): CB 41.010 41.010 41.205 -0.195 RESID 64 (L): H 8.820 8.820 8.154 0.666 RESID 65 (G): N 107.110 107.110 112.640 -5.530 RESID 65 (G): CA 45.720 45.720 45.104 0.616 RESID 65 (G): H 9.290 9.290 8.600 0.690 RESID 66 (V): N 120.770 120.770 120.966 -0.196 RESID 66 (V): HA 4.310 4.310 4.349 -0.039 RESID 66 (V): CA 61.880 61.880 60.888 0.992 RESID 66 (V): CB 32.490 32.490 32.547 -0.057 RESID 66 (V): H 7.930 7.930 8.099 -0.169 RESID 67 (T): N 128.110 128.110 122.697 5.413 RESID 67 (T): HA 4.260 4.260 4.686 -0.426 RESID 67 (T): CA 63.800 63.800 63.342 0.458 RESID 67 (T): CB 68.540 68.540 69.470 -0.930 RESID 67 (T): H 8.740 8.740 8.340 0.400 RESID 68 (F): N 124.070 124.070 126.228 -2.158 RESID 68 (F): HA 5.060 5.060 5.036 0.024 RESID 68 (F): CA 55.500 55.500 55.343 0.157 RESID 68 (F): CB 41.700 41.700 41.145 0.555 RESID 68 (F): H 9.510 9.510 8.432 1.078 RESID 69 (N): N 114.950 114.950 118.242 -3.292 RESID 69 (N): HA 5.590 5.590 4.895 0.695 RESID 69 (N): CA 51.210 51.210 52.099 -0.889 RESID 69 (N): CB 40.310 40.310 40.264 0.046 RESID 69 (N): H 8.380 8.380 8.454 -0.074 RESID 70 (Y): N 121.350 121.350 127.827 -6.477 RESID 70 (Y): HA 4.580 4.580 4.772 -0.192 RESID 70 (Y): CA 57.050 57.050 56.616 0.434 RESID 70 (Y): CB 42.920 42.920 41.786 1.134 RESID 70 (Y): H 8.840 8.840 8.873 -0.033 RESID 71 (N): N 122.380 122.380 122.944 -0.564 RESID 71 (N): HA 5.300 5.300 4.910 0.390 RESID 71 (N): CA 50.690 50.690 52.316 -1.626 RESID 71 (N): CB 39.710 39.710 40.935 -1.225 RESID 71 (N): H 7.700 7.700 8.227 -0.527 RESID 72 (L): N 119.670 119.670 120.111 -0.441 RESID 72 (L): HA 3.920 3.920 4.491 -0.571 RESID 72 (L): CA 53.870 53.870 53.352 0.518 RESID 72 (L): CB 42.430 42.430 45.297 -2.867 RESID 72 (L): H 8.940 8.940 7.612 1.328 RESID 73 (A): N 119.960 119.960 121.502 -1.542 RESID 73 (A): HA 3.650 3.650 4.173 -0.523 RESID 73 (A): CA 53.880 53.880 53.995 -0.115 RESID 73 (A): CB 17.180 17.180 18.602 -1.422 RESID 73 (A): H 8.990 8.990 8.461 0.529 RESID 74 (D): N 111.540 111.540 116.591 -5.051 RESID 74 (D): HA 4.260 4.260 4.616 -0.356 RESID 74 (D): CA 52.380 52.380 54.065 -1.685 RESID 74 (D): CB 39.780 39.780 41.249 -1.469 RESID 74 (D): H 7.020 7.020 8.032 -1.012 RESID 75 (G): N 107.000 107.000 108.863 -1.863 RESID 75 (G): CA 44.450 44.450 44.864 -0.414 RESID 75 (G): H 7.840 7.840 7.436 0.405 RESID 76 (T): N 117.960 117.960 116.252 1.708 RESID 76 (T): HA 3.650 3.650 4.390 -0.740 RESID 76 (T): CA 64.550 64.550 61.264 3.286 RESID 76 (T): CB 67.610 67.610 69.786 -2.176 RESID 76 (T): H 7.680 7.680 7.612 0.068 RESID 77 (E): N 128.000 128.000 126.841 1.159 RESID 77 (E): HA 4.560 4.560 4.918 -0.358 RESID 77 (E): CA 56.570 56.570 54.379 2.191 RESID 77 (E): CB 31.150 31.150 30.760 0.390 RESID 77 (E): H 8.640 8.640 8.583 0.057 RESID 78 (L): N 123.760 123.760 123.037 0.723 RESID 78 (L): HA 5.250 5.250 4.943 0.307 RESID 78 (L): CA 52.490 52.490 52.417 0.073 RESID 78 (L): CB 46.070 46.070 44.035 2.035 RESID 78 (L): H 9.220 9.220 8.840 0.380 RESID 79 (R): N 117.190 117.190 121.229 -4.039 RESID 79 (R): HA 5.320 5.320 5.156 0.164 RESID 79 (R): CA 54.120 54.120 55.082 -0.962 RESID 79 (R): CB 33.520 33.520 31.831 1.689 RESID 79 (R): H 8.410 8.410 8.112 0.298 RESID 80 (G): N 113.350 113.350 113.103 0.247 RESID 80 (G): CA 46.620 46.620 45.251 1.369 RESID 80 (G): H 8.820 8.820 7.973 0.847 RESID 81 (T): N 104.250 104.250 111.213 -6.963 RESID 81 (T): HA 4.510 4.510 4.665 -0.155 RESID 81 (T): CA 58.690 58.690 61.874 -3.184 RESID 81 (T): CB 72.560 72.560 71.396 1.164 RESID 81 (T): H 6.710 6.710 8.130 -1.420 RESID 82 (W): N 118.870 118.870 121.171 -2.301 RESID 82 (W): HA 5.270 5.270 5.478 -0.208 RESID 82 (W): CA 55.490 55.490 56.046 -0.556 RESID 82 (W): CB 33.880 33.880 33.077 0.803 RESID 82 (W): H 9.080 9.080 8.828 0.252 RESID 83 (S): N 113.700 113.700 115.385 -1.685 RESID 83 (S): HA 4.700 4.700 4.810 -0.110 RESID 83 (S): CA 57.220 57.220 57.362 -0.142 RESID 83 (S): CB 65.420 65.420 65.217 0.203 RESID 83 (S): H 9.010 9.010 9.406 -0.396 RESID 84 (L): N 124.080 124.080 127.812 -3.732 RESID 84 (L): HA 5.120 5.120 4.855 0.265 RESID 84 (L): CA 54.090 54.090 55.086 -0.996 RESID 84 (L): CB 44.690 44.690 42.464 2.226 RESID 84 (L): H 8.900 8.900 8.806 0.094 RESID 85 (E): N 126.190 126.190 126.743 -0.553 RESID 85 (E): HA 4.540 4.540 4.666 -0.126 RESID 85 (E): CA 54.770 54.770 55.324 -0.554 RESID 85 (E): CB 30.930 30.930 31.695 -0.765 RESID 85 (E): H 8.920 8.920 8.619 0.301 RESID 86 (G): N 115.800 115.800 115.265 0.535 RESID 86 (G): CA 47.380 47.380 46.934 0.446 RESID 86 (G): H 9.010 9.010 8.900 0.110 RESID 87 (N): N 121.240 121.240 121.750 -0.510 RESID 87 (N): HA 4.760 4.760 4.858 -0.098 RESID 87 (N): CA 52.420 52.420 52.849 -0.429 RESID 87 (N): CB 38.530 38.530 40.209 -1.679 RESID 87 (N): H 8.710 8.710 8.512 0.198 RESID 88 (K): N 116.790 116.790 119.897 -3.107 RESID 88 (K): HA 4.920 4.920 4.728 0.192 RESID 88 (K): CA 55.180 55.180 54.895 0.285 RESID 88 (K): CB 35.580 35.580 36.622 -1.042 RESID 88 (K): H 7.950 7.950 8.093 -0.143 RESID 89 (L): N 121.450 121.450 122.872 -1.422 RESID 89 (L): HA 4.920 4.920 4.584 0.336 RESID 89 (L): CA 52.930 52.930 54.399 -1.469 RESID 89 (L): CB 43.690 43.690 43.441 0.249 RESID 89 (L): H 8.420 8.420 8.848 -0.428 RESID 90 (I): N 123.300 123.300 126.062 -2.762 RESID 90 (I): HA 4.590 4.590 4.329 0.261 RESID 90 (I): CA 59.410 59.410 58.473 0.937 RESID 90 (I): CB 38.110 38.110 37.874 0.236 RESID 90 (I): H 9.560 9.560 8.929 0.631 RESID 91 (G): N 120.120 120.120 114.575 5.545 RESID 91 (G): CA 44.470 44.470 42.972 1.498 RESID 91 (G): H 9.740 9.740 8.570 1.170 RESID 92 (K): N 126.120 126.120 124.649 1.471 RESID 92 (K): HA 4.680 4.680 5.036 -0.356 RESID 92 (K): CA 55.060 55.060 54.829 0.231 RESID 92 (K): CB 33.350 33.350 37.141 -3.791 RESID 92 (K): H 7.720 7.720 8.208 -0.488 RESID 93 (F): N 120.950 120.950 120.953 -0.003 RESID 93 (F): HA 4.990 4.990 4.767 0.223 RESID 93 (F): CA 55.450 55.450 57.104 -1.654 RESID 93 (F): CB 43.650 43.650 43.299 0.351 RESID 93 (F): H 8.290 8.290 8.230 0.060 RESID 94 (K): N 118.490 118.490 121.290 -2.800 RESID 94 (K): HA 4.980 4.980 5.372 -0.392 RESID 94 (K): CA 54.660 54.660 54.573 0.087 RESID 94 (K): CB 36.030 36.030 35.317 0.713 RESID 94 (K): H 8.770 8.770 8.188 0.582 RESID 95 (R): N 121.240 121.240 123.176 -1.936 RESID 95 (R): HA 4.710 4.710 4.298 0.412 RESID 95 (R): CA 55.870 55.870 57.324 -1.454 RESID 95 (R): CB 31.260 31.260 30.858 0.402 RESID 95 (R): H 8.660 8.660 8.222 0.438 RESID 96 (T): N 115.940 115.940 116.922 -0.982 RESID 96 (T): HA 4.000 4.000 4.215 -0.215 RESID 96 (T): CA 63.560 63.560 63.858 -0.298 RESID 96 (T): CB 67.770 67.770 68.360 -0.590 RESID 96 (T): H 8.430 8.430 8.734 -0.304 RESID 97 (D): N 119.670 119.670 121.543 -1.873 RESID 97 (D): HA 4.230 4.230 4.626 -0.396 RESID 97 (D): CA 55.520 55.520 55.882 -0.362 RESID 97 (D): CB 38.360 38.360 41.101 -2.741 RESID 97 (D): H 9.000 9.000 8.540 0.460 RESID 98 (N): N 114.990 114.990 115.001 -0.011 RESID 98 (N): HA 4.680 4.680 4.890 -0.210 RESID 98 (N): CA 51.220 51.220 52.915 -1.695 RESID 98 (N): CB 38.980 38.980 39.901 -0.921 RESID 98 (N): H 8.580 8.580 8.125 0.455 RESID 99 (G): N 106.800 106.800 109.830 -3.030 RESID 99 (G): CA 45.880 45.880 45.283 0.597 RESID 99 (G): H 7.730 7.730 7.843 -0.113 RESID 100 (N): N 117.650 117.650 118.375 -0.725 RESID 100 (N): HA 4.630 4.630 4.508 0.122 RESID 100 (N): CA 52.450 52.450 53.074 -0.624 RESID 100 (N): CB 38.950 38.950 38.377 0.573 RESID 100 (N): H 8.380 8.380 8.321 0.059 RESID 101 (E): N 118.040 118.040 124.017 -5.977 RESID 101 (E): HA 4.690 4.690 4.282 0.408 RESID 101 (E): CA 56.420 56.420 56.220 0.200 RESID 101 (E): CB 31.470 31.470 30.065 1.405 RESID 101 (E): H 8.650 8.650 8.263 0.387 RESID 102 (L): N 123.950 123.950 127.983 -4.033 RESID 102 (L): HA 5.080 5.080 4.942 0.138 RESID 102 (L): CA 54.980 54.980 53.768 1.212 RESID 102 (L): CB 45.410 45.410 45.787 -0.377 RESID 102 (L): H 8.880 8.880 8.306 0.574 RESID 103 (N): N 121.950 121.950 122.581 -0.631 RESID 103 (N): HA 5.580 5.580 5.404 0.176 RESID 103 (N): CA 51.680 51.680 52.432 -0.752 RESID 103 (N): CB 41.720 41.720 41.831 -0.111 RESID 103 (N): H 8.440 8.440 8.769 -0.329 RESID 104 (T): N 115.340 115.340 117.057 -1.717 RESID 104 (T): HA 5.560 5.560 5.368 0.192 RESID 104 (T): CA 57.860 57.860 60.187 -2.327 RESID 104 (T): CB 69.970 69.970 70.931 -0.961 RESID 104 (T): H 8.990 8.990 9.011 -0.021 RESID 105 (V): N 125.550 125.550 124.206 1.344 RESID 105 (V): HA 5.340 5.340 5.083 0.257 RESID 105 (V): CA 60.350 60.350 59.583 0.767 RESID 105 (V): CB 36.330 36.330 34.901 1.429 RESID 105 (V): H 8.080 8.080 9.042 -0.962 RESID 106 (R): N 123.070 123.070 124.207 -1.137 RESID 106 (R): HA 5.010 5.010 4.702 0.308 RESID 106 (R): CA 54.550 54.550 54.752 -0.202 RESID 106 (R): CB 34.020 34.020 31.864 2.156 RESID 106 (R): H 9.420 9.420 8.353 1.067 RESID 107 (E): N 118.990 118.990 124.122 -5.132 RESID 107 (E): HA 4.850 4.850 4.750 0.100 RESID 107 (E): CA 54.070 54.070 54.876 -0.806 RESID 107 (E): CB 33.990 33.990 34.539 -0.549 RESID 107 (E): H 8.530 8.530 8.252 0.278 RESID 108 (I): N 122.850 122.850 122.829 0.021 RESID 108 (I): HA 4.740 4.740 4.413 0.327 RESID 108 (I): CA 58.550 58.550 59.555 -1.005 RESID 108 (I): CB 36.080 36.080 40.542 -4.462 RESID 108 (I): H 8.790 8.790 8.430 0.360 RESID 109 (I): N 128.170 128.170 123.386 4.784 RESID 109 (I): HA 4.170 4.170 4.599 -0.429 RESID 109 (I): CA 60.390 60.390 59.650 0.740 RESID 109 (I): CB 38.780 38.780 40.143 -1.363 RESID 109 (I): H 8.830 8.830 8.822 0.008 RESID 110 (G): N 117.990 117.990 114.588 3.402 RESID 110 (G): CA 47.160 47.160 47.301 -0.141 RESID 110 (G): H 9.070 9.070 8.834 0.236 RESID 111 (D): N 122.420 122.420 125.273 -2.853 RESID 111 (D): HA 4.690 4.690 4.927 -0.237 RESID 111 (D): CA 53.830 53.830 53.712 0.118 RESID 111 (D): CB 41.200 41.200 42.127 -0.926 RESID 111 (D): H 8.680 8.680 8.439 0.241 RESID 112 (E): N 116.940 116.940 117.795 -0.855 RESID 112 (E): HA 5.060 5.060 4.938 0.122 RESID 112 (E): CA 54.960 54.960 54.792 0.168 RESID 112 (E): CB 32.750 32.750 32.378 0.372 RESID 112 (E): H 7.880 7.880 8.384 -0.504 RESID 113 (L): N 122.220 122.220 123.457 -1.237 RESID 113 (L): HA 4.300 4.300 4.221 0.079 RESID 113 (L): CA 53.740 53.740 54.263 -0.523 RESID 113 (L): CB 41.550 41.550 43.597 -2.047 RESID 113 (L): H 7.820 7.820 8.128 -0.308 RESID 114 (V): N 126.870 126.870 118.190 8.680 RESID 114 (V): HA 4.440 4.440 4.895 -0.455 RESID 114 (V): CA 61.630 61.630 59.435 2.195 RESID 114 (V): CB 32.880 32.880 35.602 -2.722 RESID 114 (V): H 9.260 9.260 8.603 0.657 RESID 115 (Q): N 128.730 128.730 123.440 5.290 RESID 115 (Q): HA 5.710 5.710 5.041 0.669 RESID 115 (Q): CA 52.880 52.880 54.897 -2.017 RESID 115 (Q): CB 29.350 29.350 31.788 -2.438 RESID 115 (Q): H 9.330 9.330 8.388 0.942 RESID 116 (T): N 119.280 119.280 124.364 -5.084 RESID 116 (T): HA 4.860 4.860 4.971 -0.111 RESID 116 (T): CA 60.640 60.640 62.566 -1.926 RESID 116 (T): CB 69.900 69.900 69.934 -0.034 RESID 116 (T): H 8.730 8.730 8.264 0.466 RESID 117 (Y): N 125.080 125.080 126.374 -1.294 RESID 117 (Y): HA 5.130 5.130 5.324 -0.194 RESID 117 (Y): CA 54.280 54.280 56.483 -2.203 RESID 117 (Y): CB 42.420 42.420 41.538 0.882 RESID 117 (Y): H 9.340 9.340 9.515 -0.175 RESID 118 (V): N 118.870 118.870 120.192 -1.322 RESID 118 (V): HA 5.270 5.270 5.270 0.000 RESID 118 (V): CA 61.600 61.600 60.579 1.021 RESID 118 (V): CB 34.520 34.520 32.950 1.570 RESID 118 (V): H 9.110 9.110 9.570 -0.460 RESID 119 (Y): N 126.230 126.230 128.564 -2.334 RESID 119 (Y): HA 4.820 4.820 4.825 -0.005 RESID 119 (Y): CA 57.640 57.640 56.497 1.143 RESID 119 (Y): CB 43.290 43.290 41.178 2.112 RESID 119 (Y): H 9.000 9.000 8.970 0.030 RESID 120 (E): N 124.300 124.300 126.552 -2.252 RESID 120 (E): HA 3.330 3.330 3.857 -0.527 RESID 120 (E): CA 55.590 55.590 57.081 -1.491 RESID 120 (E): CB 28.430 28.430 28.250 0.180 RESID 120 (E): H 9.490 9.490 8.959 0.531 RESID 121 (G): N 100.550 100.550 105.640 -5.090 RESID 121 (G): CA 45.060 45.060 45.743 -0.683 RESID 121 (G): H 8.320 8.320 8.695 -0.375 RESID 122 (V): N 122.020 122.020 119.233 2.787 RESID 122 (V): HA 4.130 4.130 4.254 -0.124 RESID 122 (V): CA 62.200 62.200 60.686 1.514 RESID 122 (V): CB 32.490 32.490 33.368 -0.878 RESID 122 (V): H 8.280 8.280 7.627 0.653 RESID 123 (E): N 125.550 125.550 129.762 -4.212 RESID 123 (E): HA 5.670 5.670 5.237 0.433 RESID 123 (E): CA 53.570 53.570 54.955 -1.385 RESID 123 (E): CB 32.600 32.600 30.694 1.906 RESID 123 (E): H 8.580 8.580 8.955 -0.375 RESID 124 (A): N 124.610 124.610 129.973 -5.363 RESID 124 (A): HA 5.030 5.030 5.288 -0.258 RESID 124 (A): CA 50.150 50.150 50.396 -0.246 RESID 124 (A): CB 23.570 23.570 22.597 0.973 RESID 124 (A): H 9.170 9.170 9.244 -0.074 RESID 125 (K): N 114.180 114.180 120.006 -5.826 RESID 125 (K): HA 5.400 5.400 5.286 0.114 RESID 125 (K): CA 54.350 54.350 54.792 -0.442 RESID 125 (K): CB 37.640 37.640 35.977 1.663 RESID 125 (K): H 8.550 8.550 8.594 -0.044 RESID 126 (R): N 117.910 117.910 123.865 -5.955 RESID 126 (R): HA 4.680 4.680 4.452 0.228 RESID 126 (R): CA 56.600 56.600 54.849 1.751 RESID 126 (R): CB 33.400 33.400 31.883 1.518 RESID 126 (R): H 9.050 9.050 8.131 0.919 RESID 127 (I): N 121.400 121.400 124.921 -3.521 RESID 127 (I): HA 4.920 4.920 4.288 0.632 RESID 127 (I): CA 60.960 60.960 60.605 0.354 RESID 127 (I): CB 39.800 39.800 38.427 1.373 RESID 127 (I): H 8.650 8.650 8.403 0.247 RESID 128 (F): N 125.030 125.030 127.385 -2.355 RESID 128 (F): HA 5.170 5.170 5.132 0.038 RESID 128 (F): CA 55.610 55.610 56.303 -0.693 RESID 128 (F): CB 42.680 42.680 41.005 1.675 RESID 128 (F): H 10.010 10.010 8.886 1.124 RESID 129 (K): N 117.030 117.030 122.520 -5.490 RESID 129 (K): HA 5.250 5.250 4.983 0.267 RESID 129 (K): CA 54.170 54.170 54.185 -0.015 RESID 129 (K): CB 36.400 36.400 36.251 0.149 RESID 129 (K): H 8.810 8.810 8.730 0.080 RESID 130 (K): N 121.620 121.620 124.327 -2.707 RESID 130 (K): HA 4.110 4.110 4.135 -0.025 RESID 130 (K): CA 56.870 56.870 57.670 -0.800 RESID 130 (K): CB 32.660 32.660 32.061 0.599 RESID 130 (K): H 9.030 9.030 8.808 0.222 N HA C CA CB H RESID -3 (V): 2.487 -0.612 ----- -0.228 -1.834 -1.069 RESID -2 (G): 1.901 ----- ----- 0.788 ----- -0.509 RESID -1 (T): -2.930 -0.050 ----- -0.855 0.006 0.032 RESID 0 (Q): -5.590 -0.232 ----- -0.667 -1.151 -0.116 RESID 1 (A): -1.403 -0.372 ----- 0.297 -0.563 -0.178 RESID 2 (F): -7.345 -0.192 ----- -0.443 0.217 -0.083 RESID 3 (D): -0.484 0.018 ----- -0.555 0.083 -0.941 RESID 4 (S): 2.174 -0.446 ----- 1.639 -1.261 -0.448 RESID 5 (T): -3.755 0.051 ----- 0.812 -0.576 -0.019 RESID 6 (W): -0.781 -0.060 ----- 0.335 1.308 0.342 RESID 7 (K): 0.122 0.466 ----- -0.339 0.160 0.637 RESID 8 (V): 4.232 -0.603 ----- -0.595 0.586 0.519 RESID 9 (D): -2.974 -0.042 ----- -0.282 3.102 1.213 RESID 10 (R): -5.190 0.120 ----- -0.352 -1.407 -0.282 RESID 11 (S): -3.336 0.117 ----- -0.374 -0.656 0.268 RESID 12 (E): 0.881 0.004 ----- -1.304 -0.182 0.717 RESID 13 (N): 1.231 0.155 ----- -0.283 1.434 0.189 RESID 14 (Y): -1.269 0.285 ----- -2.528 1.382 -0.415 RESID 15 (D): 0.692 -0.186 ----- 0.296 1.073 -0.394 RESID 16 (K): -2.485 -0.073 ----- -1.117 -1.145 0.341 RESID 17 (F): -1.106 -0.247 ----- -0.319 1.367 0.089 RESID 18 (M): -1.679 -0.742 ----- 0.344 2.302 -0.075 RESID 19 (E): 0.153 -0.295 ----- 0.239 0.279 -0.039 RESID 20 (K): 2.479 -0.055 ----- -1.658 -0.949 -0.020 RESID 21 (M): -2.220 -0.561 ----- -0.289 -0.370 -0.459 RESID 22 (G): 0.284 ----- ----- 0.349 ----- 0.188 RESID 23 (V): 0.288 -0.339 ----- -0.302 -0.941 -0.368 RESID 24 (N): 3.560 -0.496 ----- 1.463 -0.441 0.421 RESID 25 (I): -2.128 -0.166 ----- -0.035 0.152 -0.088 RESID 26 (V): 1.101 -0.160 ----- -0.203 0.980 -0.490 RESID 27 (K): -2.806 0.028 ----- -0.828 0.555 0.274 RESID 28 (R): -0.446 -0.436 ----- 0.955 0.445 0.122 RESID 29 (K): -1.516 -0.233 ----- -0.602 -0.904 0.301 RESID 30 (L): 2.174 -0.505 ----- -0.032 0.651 -0.322 RESID 31 (A): -1.630 -0.217 ----- 0.076 0.512 0.487 RESID 32 (A): -4.875 -0.118 ----- -0.475 -1.416 -0.376 RESID 33 (H): -0.725 0.161 ----- -2.364 -1.741 -0.384 RESID 34 (D): -3.885 -0.620 ----- -1.187 -0.872 -0.873 RESID 35 (N): -0.182 -0.133 ----- -0.427 -0.293 0.410 RESID 36 (L): -4.736 -0.238 ----- 1.286 -0.273 -1.010 RESID 37 (K): -1.794 1.011 ----- -0.980 1.791 1.257 RESID 38 (L): -5.927 0.126 ----- -1.524 0.650 0.594 RESID 39 (T): -1.038 0.239 ----- 0.560 -0.394 0.956 RESID 40 (I): -1.453 0.344 ----- 1.417 2.195 -0.843 RESID 41 (T): -2.024 -0.174 ----- -0.974 -0.249 -0.150 RESID 42 (Q): 1.392 -0.034 ----- -0.144 -1.189 0.988 RESID 43 (E): 1.783 -0.212 ----- -1.446 0.573 0.722 RESID 44 (G): 2.196 ----- ----- 1.805 ----- 0.802 RESID 45 (N): 2.510 0.127 ----- -0.325 -1.011 0.038 RESID 46 (K): -2.033 -0.102 ----- -0.152 0.135 0.434 RESID 47 (F): -1.554 -0.117 ----- -1.057 -0.355 0.658 RESID 48 (T): -7.629 -0.492 ----- -0.135 -0.303 -1.076 RESID 49 (V): 3.628 -0.814 ----- 1.729 -0.250 0.982 RESID 50 (K): 0.003 0.156 ----- -0.319 -2.246 0.928 RESID 51 (E): 0.947 -0.710 ----- 0.056 -1.339 0.726 RESID 52 (S): -1.707 0.637 ----- -1.188 -0.140 0.648 RESID 53 (S): -0.037 -0.125 ----- 1.351 2.495 0.398 RESID 54 (A): -5.225 -0.111 ----- -0.937 -0.241 0.610 RESID 55 (F): -5.117 -0.438 ----- 2.144 0.865 0.857 RESID 56 (R): -8.056 0.113 ----- -0.288 -2.354 -0.290 RESID 57 (N): -2.975 0.417 ----- -0.437 -0.635 -0.169 RESID 58 (I): 0.072 0.219 ----- -0.664 2.073 0.435 RESID 59 (E): -0.676 0.364 ----- -0.352 0.395 0.097 RESID 60 (V): -0.249 -0.148 ----- 0.137 0.266 0.880 RESID 61 (V): -0.845 -0.264 ----- 0.803 -0.706 -0.082 RESID 62 (F): -4.920 -0.071 ----- -0.801 -1.505 -0.497 RESID 63 (E): -2.324 0.498 ----- -1.157 -0.593 0.799 RESID 64 (L): -3.214 0.221 ----- -0.531 -0.195 0.666 RESID 65 (G): -5.530 ----- ----- 0.616 ----- 0.690 RESID 66 (V): -0.196 -0.039 ----- 0.992 -0.057 -0.169 RESID 67 (T): 5.413 -0.426 ----- 0.458 -0.930 0.400 RESID 68 (F): -2.158 0.024 ----- 0.157 0.555 1.078 RESID 69 (N): -3.292 0.695 ----- -0.889 0.046 -0.074 RESID 70 (Y): -6.477 -0.192 ----- 0.434 1.134 -0.033 RESID 71 (N): -0.564 0.390 ----- -1.626 -1.225 -0.527 RESID 72 (L): -0.441 -0.571 ----- 0.518 -2.867 1.328 RESID 73 (A): -1.542 -0.523 ----- -0.115 -1.422 0.529 RESID 74 (D): -5.051 -0.356 ----- -1.685 -1.469 -1.012 RESID 75 (G): -1.863 ----- ----- -0.414 ----- 0.405 RESID 76 (T): 1.708 -0.740 ----- 3.286 -2.176 0.068 RESID 77 (E): 1.159 -0.358 ----- 2.191 0.390 0.057 RESID 78 (L): 0.723 0.307 ----- 0.073 2.035 0.380 RESID 79 (R): -4.039 0.164 ----- -0.962 1.689 0.298 RESID 80 (G): 0.247 ----- ----- 1.369 ----- 0.847 RESID 81 (T): -6.963 -0.155 ----- -3.184 1.164 -1.420 RESID 82 (W): -2.301 -0.208 ----- -0.556 0.803 0.252 RESID 83 (S): -1.685 -0.110 ----- -0.142 0.203 -0.396 RESID 84 (L): -3.732 0.265 ----- -0.996 2.226 0.094 RESID 85 (E): -0.553 -0.126 ----- -0.554 -0.765 0.301 RESID 86 (G): 0.535 ----- ----- 0.446 ----- 0.110 RESID 87 (N): -0.510 -0.098 ----- -0.429 -1.679 0.198 RESID 88 (K): -3.107 0.192 ----- 0.285 -1.042 -0.143 RESID 89 (L): -1.422 0.336 ----- -1.469 0.249 -0.428 RESID 90 (I): -2.762 0.261 ----- 0.937 0.236 0.631 RESID 91 (G): 5.545 ----- ----- 1.498 ----- 1.170 RESID 92 (K): 1.471 -0.356 ----- 0.231 -3.791 -0.488 RESID 93 (F): -0.003 0.223 ----- -1.654 0.351 0.060 RESID 94 (K): -2.800 -0.392 ----- 0.087 0.713 0.582 RESID 95 (R): -1.936 0.412 ----- -1.454 0.402 0.438 RESID 96 (T): -0.982 -0.215 ----- -0.298 -0.590 -0.304 RESID 97 (D): -1.873 -0.396 ----- -0.362 -2.741 0.460 RESID 98 (N): -0.011 -0.210 ----- -1.695 -0.921 0.455 RESID 99 (G): -3.030 ----- ----- 0.597 ----- -0.113 RESID 100 (N): -0.725 0.122 ----- -0.624 0.573 0.059 RESID 101 (E): -5.977 0.408 ----- 0.200 1.405 0.387 RESID 102 (L): -4.033 0.138 ----- 1.212 -0.377 0.574 RESID 103 (N): -0.631 0.176 ----- -0.752 -0.111 -0.329 RESID 104 (T): -1.717 0.192 ----- -2.327 -0.961 -0.021 RESID 105 (V): 1.344 0.257 ----- 0.767 1.429 -0.962 RESID 106 (R): -1.137 0.308 ----- -0.202 2.156 1.067 RESID 107 (E): -5.132 0.100 ----- -0.806 -0.549 0.278 RESID 108 (I): 0.021 0.327 ----- -1.005 -4.462 0.360 RESID 109 (I): 4.784 -0.429 ----- 0.740 -1.363 0.008 RESID 110 (G): 3.402 ----- ----- -0.141 ----- 0.236 RESID 111 (D): -2.853 -0.237 ----- 0.118 -0.926 0.241 RESID 112 (E): -0.855 0.122 ----- 0.168 0.372 -0.504 RESID 113 (L): -1.237 0.079 ----- -0.523 -2.047 -0.308 RESID 114 (V): 8.680 -0.455 ----- 2.195 -2.722 0.657 RESID 115 (Q): 5.290 0.669 ----- -2.017 -2.438 0.942 RESID 116 (T): -5.084 -0.111 ----- -1.926 -0.034 0.466 RESID 117 (Y): -1.294 -0.194 ----- -2.203 0.882 -0.175 RESID 118 (V): -1.322 0.000 ----- 1.021 1.570 -0.460 RESID 119 (Y): -2.334 -0.005 ----- 1.143 2.112 0.030 RESID 120 (E): -2.252 -0.527 ----- -1.491 0.180 0.531 RESID 121 (G): -5.090 ----- ----- -0.683 ----- -0.375 RESID 122 (V): 2.787 -0.124 ----- 1.514 -0.878 0.653 RESID 123 (E): -4.212 0.433 ----- -1.385 1.906 -0.375 RESID 124 (A): -5.363 -0.258 ----- -0.246 0.973 -0.074 RESID 125 (K): -5.826 0.114 ----- -0.442 1.663 -0.044 RESID 126 (R): -5.955 0.228 ----- 1.751 1.518 0.919 RESID 127 (I): -3.521 0.632 ----- 0.354 1.373 0.247 RESID 128 (F): -2.355 0.038 ----- -0.693 1.675 1.124 RESID 129 (K): -5.490 0.267 ----- -0.015 0.149 0.080 RESID 130 (K): -2.707 -0.025 ----- -0.800 0.599 0.222 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 134 Average Difference: 1.394 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 146 Average Difference: 0.048 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 135 Average Difference: 0.179 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 124 Average Difference: 0.083 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 134 Average Difference: -0.150 +/- 0.554 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 4.629 -0.099 RESID -4 (H): CA 55.270 55.270 55.470 -0.200 RESID -4 (H): CB 29.680 29.680 30.209 -0.529 RESID -3 (V): N 120.790 120.790 118.896 1.894 RESID -3 (V): HA 4.030 4.030 4.544 -0.514 RESID -3 (V): CA 61.940 61.940 62.412 -0.472 RESID -3 (V): CB 32.660 32.660 34.698 -2.038 RESID -3 (V): H 8.200 8.200 9.127 -0.927 RESID -2 (G): N 110.930 110.930 110.309 0.621 RESID -2 (G): CA 44.970 44.970 44.342 0.628 RESID -2 (G): H 8.450 8.450 8.813 -0.363 RESID -1 (T): N 111.340 111.340 113.945 -2.605 RESID -1 (T): HA 4.260 4.260 4.315 -0.055 RESID -1 (T): CA 61.690 61.690 62.433 -0.743 RESID -1 (T): CB 69.110 69.110 68.938 0.173 RESID -1 (T): H 8.060 8.060 8.145 -0.085 RESID 0 (Q): N 120.380 120.380 125.692 -5.312 RESID 0 (Q): HA 4.240 4.240 4.469 -0.229 RESID 0 (Q): CA 55.610 55.610 56.311 -0.701 RESID 0 (Q): CB 28.290 28.290 29.558 -1.268 RESID 0 (Q): H 8.380 8.380 8.567 -0.187 RESID 1 (A): N 121.240 121.240 122.712 -1.472 RESID 1 (A): HA 3.960 3.960 4.407 -0.447 RESID 1 (A): CA 53.590 53.590 53.200 0.390 RESID 1 (A): CB 18.970 18.970 19.522 -0.552 RESID 1 (A): H 8.200 8.200 8.457 -0.257 RESID 2 (F): N 111.160 111.160 118.133 -6.973 RESID 2 (F): HA 4.370 4.370 4.760 -0.390 RESID 2 (F): CA 59.050 59.050 58.205 0.845 RESID 2 (F): CB 38.980 38.980 39.109 -0.129 RESID 2 (F): H 8.270 8.270 8.466 -0.196 RESID 3 (D): N 117.400 117.400 118.341 -0.941 RESID 3 (D): HA 4.810 4.810 4.964 -0.154 RESID 3 (D): CA 54.350 54.350 54.644 -0.294 RESID 3 (D): CB 39.090 39.090 38.888 0.202 RESID 3 (D): H 7.520 7.520 8.375 -0.855 RESID 4 (S): N 119.700 119.700 117.043 2.657 RESID 4 (S): HA 4.130 4.130 4.627 -0.497 RESID 4 (S): CA 59.050 59.050 57.680 1.370 RESID 4 (S): CB 64.900 64.900 65.902 -1.002 RESID 4 (S): H 8.190 8.190 8.522 -0.332 RESID 5 (T): N 114.600 114.600 118.187 -3.587 RESID 5 (T): HA 5.030 5.030 5.006 0.024 RESID 5 (T): CA 63.030 63.030 62.184 0.845 RESID 5 (T): CB 68.850 68.850 69.329 -0.479 RESID 5 (T): H 8.020 8.020 7.892 0.128 RESID 6 (W): N 127.380 127.380 127.969 -0.589 RESID 6 (W): HA 5.180 5.180 5.225 -0.045 RESID 6 (W): CA 54.830 54.830 54.597 0.233 RESID 6 (W): CB 31.900 31.900 31.036 0.864 RESID 6 (W): H 9.460 9.460 8.993 0.467 RESID 7 (K): N 121.790 121.790 121.010 0.780 RESID 7 (K): HA 5.380 5.380 4.852 0.528 RESID 7 (K): CA 54.160 54.160 54.323 -0.163 RESID 7 (K): CB 35.590 35.590 35.078 0.512 RESID 7 (K): H 9.880 9.880 9.264 0.616 RESID 8 (V): N 126.780 126.780 122.594 4.186 RESID 8 (V): HA 3.250 3.250 3.897 -0.647 RESID 8 (V): CA 64.100 64.100 64.392 -0.292 RESID 8 (V): CB 31.270 31.270 31.470 -0.200 RESID 8 (V): H 8.780 8.780 8.148 0.632 RESID 9 (D): N 126.350 126.350 129.057 -2.707 RESID 9 (D): HA 4.860 4.860 4.827 0.033 RESID 9 (D): CA 55.110 55.110 55.287 -0.177 RESID 9 (D): CB 46.430 46.430 42.894 3.536 RESID 9 (D): H 9.700 9.700 8.271 1.429 RESID 10 (R): N 111.230 111.230 114.506 -3.276 RESID 10 (R): HA 4.670 4.670 4.376 0.294 RESID 10 (R): CA 54.690 54.690 55.324 -0.634 RESID 10 (R): CB 30.910 30.910 30.676 0.234 RESID 10 (R): H 7.720 7.720 7.666 0.054 RESID 11 (S): N 111.880 111.880 114.570 -2.690 RESID 11 (S): HA 5.230 5.230 4.789 0.441 RESID 11 (S): CA 56.980 56.980 57.398 -0.418 RESID 11 (S): CB 65.870 65.870 65.124 0.747 RESID 11 (S): H 8.540 8.540 8.409 0.131 RESID 12 (E): N 121.140 121.140 120.863 0.277 RESID 12 (E): HA 4.660 4.660 4.664 -0.004 RESID 12 (E): CA 55.040 55.040 56.017 -0.977 RESID 12 (E): CB 32.660 32.660 32.617 0.043 RESID 12 (E): H 9.420 9.420 8.822 0.598 RESID 13 (N): N 120.670 120.670 121.578 -0.908 RESID 13 (N): HA 4.650 4.650 4.423 0.227 RESID 13 (N): CA 53.830 53.830 54.373 -0.543 RESID 13 (N): CB 39.450 39.450 38.024 1.426 RESID 13 (N): H 9.290 9.290 9.082 0.208 RESID 14 (Y): N 117.970 117.970 119.515 -1.545 RESID 14 (Y): HA 4.400 4.400 4.178 0.222 RESID 14 (Y): CA 58.900 58.900 60.301 -1.401 RESID 14 (Y): CB 39.340 39.340 37.770 1.570 RESID 14 (Y): H 8.290 8.290 8.765 -0.475 RESID 15 (D): N 117.230 117.230 118.702 -1.472 RESID 15 (D): HA 4.060 4.060 4.248 -0.188 RESID 15 (D): CA 58.180 58.180 58.943 -0.763 RESID 15 (D): CB 40.730 40.730 40.206 0.524 RESID 15 (D): H 8.510 8.510 8.915 -0.405 RESID 16 (K): N 117.610 117.610 119.920 -2.310 RESID 16 (K): HA 3.970 3.970 4.076 -0.106 RESID 16 (K): CA 57.930 57.930 59.204 -1.274 RESID 16 (K): CB 31.300 31.300 32.524 -1.224 RESID 16 (K): H 7.980 7.980 7.598 0.382 RESID 17 (F): N 119.270 119.270 120.535 -1.265 RESID 17 (F): HA 3.910 3.910 4.175 -0.265 RESID 17 (F): CA 61.490 61.490 61.741 -0.251 RESID 17 (F): CB 40.370 40.370 39.181 1.189 RESID 17 (F): H 7.670 7.670 7.647 0.023 RESID 18 (M): N 116.410 116.410 118.169 -1.759 RESID 18 (M): HA 3.180 3.180 3.791 -0.611 RESID 18 (M): CA 60.020 60.020 59.223 0.797 RESID 18 (M): CB 34.520 34.520 32.419 2.101 RESID 18 (M): H 8.170 8.170 8.610 -0.440 RESID 19 (E): N 118.730 118.730 118.813 -0.083 RESID 19 (E): HA 3.730 3.730 4.000 -0.270 RESID 19 (E): CA 59.340 59.340 58.785 0.555 RESID 19 (E): CB 29.320 29.320 28.808 0.512 RESID 19 (E): H 8.430 8.430 8.389 0.041 RESID 20 (K): N 121.570 121.570 119.476 2.094 RESID 20 (K): HA 4.020 4.020 4.053 -0.033 RESID 20 (K): CA 56.920 56.920 58.652 -1.732 RESID 20 (K): CB 31.510 31.510 32.309 -0.799 RESID 20 (K): H 7.960 7.960 7.797 0.163 RESID 21 (M): N 113.100 113.100 114.396 -1.296 RESID 21 (M): HA 3.590 3.590 4.264 -0.674 RESID 21 (M): CA 55.600 55.600 57.100 -1.500 RESID 21 (M): CB 32.600 32.600 33.313 -0.713 RESID 21 (M): H 7.430 7.430 7.622 -0.192 RESID 22 (G): N 106.070 106.070 105.888 0.182 RESID 22 (G): CA 45.070 45.070 44.705 0.365 RESID 22 (G): H 7.640 7.640 7.497 0.143 RESID 23 (V): N 119.820 119.820 120.594 -0.774 RESID 23 (V): HA 3.600 3.600 3.869 -0.269 RESID 23 (V): CA 62.180 62.180 63.379 -1.199 RESID 23 (V): CB 31.880 31.880 32.436 -0.556 RESID 23 (V): H 7.360 7.360 7.493 -0.133 RESID 24 (N): N 126.540 126.540 124.160 2.380 RESID 24 (N): HA 4.320 4.320 4.684 -0.364 RESID 24 (N): CA 53.870 53.870 52.607 1.263 RESID 24 (N): CB 39.540 39.540 40.215 -0.675 RESID 24 (N): H 8.870 8.870 8.245 0.625 RESID 25 (I): N 121.160 121.160 123.162 -2.002 RESID 25 (I): HA 3.640 3.640 3.797 -0.157 RESID 25 (I): CA 64.570 64.570 64.664 -0.094 RESID 25 (I): CB 38.480 38.480 37.834 0.646 RESID 25 (I): H 8.540 8.540 8.681 -0.141 RESID 26 (V): N 119.560 119.560 118.502 1.058 RESID 26 (V): HA 3.620 3.620 3.699 -0.079 RESID 26 (V): CA 65.850 65.850 66.268 -0.418 RESID 26 (V): CB 31.490 31.490 31.174 0.316 RESID 26 (V): H 7.520 7.520 7.993 -0.473 RESID 27 (K): N 117.100 117.100 119.664 -2.564 RESID 27 (K): HA 4.070 4.070 4.042 0.028 RESID 27 (K): CA 58.180 58.180 59.062 -0.881 RESID 27 (K): CB 32.350 32.350 31.796 0.554 RESID 27 (K): H 7.610 7.610 7.313 0.297 RESID 28 (R): N 117.290 117.290 118.532 -1.242 RESID 28 (R): HA 3.800 3.800 4.154 -0.354 RESID 28 (R): CA 59.510 59.510 58.939 0.571 RESID 28 (R): CB 30.540 30.540 30.118 0.422 RESID 28 (R): H 8.490 8.490 8.584 -0.094 RESID 29 (K): N 117.320 117.320 119.634 -2.314 RESID 29 (K): HA 3.990 3.990 4.177 -0.187 RESID 29 (K): CA 59.170 59.170 59.756 -0.586 RESID 29 (K): CB 31.870 31.870 32.514 -0.644 RESID 29 (K): H 7.690 7.690 7.939 -0.249 RESID 30 (L): N 117.730 117.730 115.185 2.545 RESID 30 (L): HA 4.020 4.020 4.535 -0.515 RESID 30 (L): CA 56.650 56.650 56.762 -0.112 RESID 30 (L): CB 41.920 41.920 41.404 0.516 RESID 30 (L): H 7.150 7.150 7.465 -0.315 RESID 31 (A): N 119.060 119.060 120.400 -1.340 RESID 31 (A): HA 4.110 4.110 4.371 -0.261 RESID 31 (A): CA 54.360 54.360 54.564 -0.204 RESID 31 (A): CB 19.580 19.580 19.088 0.492 RESID 31 (A): H 8.550 8.550 8.210 0.340 RESID 32 (A): N 114.400 114.400 118.051 -3.651 RESID 32 (A): HA 4.100 4.100 4.553 -0.453 RESID 32 (A): CA 53.060 53.060 53.042 0.018 RESID 32 (A): CB 18.400 18.400 19.883 -1.483 RESID 32 (A): H 7.310 7.310 7.548 -0.238 RESID 33 (H): N 115.590 115.590 116.125 -0.535 RESID 33 (H): HA 4.940 4.940 4.809 0.131 RESID 33 (H): CA 53.230 53.230 55.724 -2.494 RESID 33 (H): CB 28.000 28.000 29.983 -1.983 RESID 33 (H): H 7.590 7.590 7.803 -0.213 RESID 34 (D): N 116.060 116.060 120.942 -4.882 RESID 34 (D): HA 3.930 3.930 4.691 -0.761 RESID 34 (D): CA 54.270 54.270 54.547 -0.277 RESID 34 (D): CB 40.560 40.560 41.609 -1.049 RESID 34 (D): H 7.210 7.210 8.224 -1.014 RESID 35 (N): N 116.630 116.630 114.463 2.167 RESID 35 (N): HA 4.180 4.180 4.352 -0.172 RESID 35 (N): CA 53.220 53.220 53.474 -0.254 RESID 35 (N): CB 37.190 37.190 37.835 -0.645 RESID 35 (N): H 8.940 8.940 8.529 0.411 RESID 36 (L): N 117.170 117.170 120.594 -3.424 RESID 36 (L): HA 4.280 4.280 4.444 -0.164 RESID 36 (L): CA 56.760 56.760 55.129 1.631 RESID 36 (L): CB 42.220 42.220 42.138 0.082 RESID 36 (L): H 6.810 6.810 7.965 -1.155 RESID 37 (K): N 126.000 126.000 127.858 -1.858 RESID 37 (K): HA 5.570 5.570 4.359 1.211 RESID 37 (K): CA 54.510 54.510 56.144 -1.634 RESID 37 (K): CB 35.780 35.780 33.788 1.992 RESID 37 (K): H 9.400 9.400 8.702 0.698 RESID 38 (L): N 121.140 121.140 126.848 -5.708 RESID 38 (L): HA 5.530 5.530 5.136 0.394 RESID 38 (L): CA 52.080 52.080 54.092 -2.012 RESID 38 (L): CB 46.180 46.180 45.547 0.633 RESID 38 (L): H 9.290 9.290 8.097 1.194 RESID 39 (T): N 119.420 119.420 120.106 -0.686 RESID 39 (T): HA 5.210 5.210 5.007 0.203 RESID 39 (T): CA 62.310 62.310 61.907 0.403 RESID 39 (T): CB 69.740 69.740 70.898 -1.158 RESID 39 (T): H 9.120 9.120 8.416 0.704 RESID 40 (I): N 127.450 127.450 126.921 0.529 RESID 40 (I): HA 4.850 4.850 4.575 0.275 RESID 40 (I): CA 60.870 60.870 59.806 1.064 RESID 40 (I): CB 39.530 39.530 37.742 1.788 RESID 40 (I): H 8.510 8.510 9.307 -0.797 RESID 41 (T): N 119.150 119.150 120.793 -1.643 RESID 41 (T): HA 4.420 4.420 4.778 -0.358 RESID 41 (T): CA 60.460 60.460 60.790 -0.330 RESID 41 (T): CB 71.140 71.140 70.988 0.152 RESID 41 (T): H 8.600 8.600 8.625 -0.025 RESID 42 (Q): N 125.710 125.710 125.342 0.368 RESID 42 (Q): HA 4.150 4.150 4.153 -0.003 RESID 42 (Q): CA 54.000 54.000 54.092 -0.092 RESID 42 (Q): CB 29.920 29.920 30.854 -0.934 RESID 42 (Q): H 9.100 9.100 8.481 0.619 RESID 43 (E): N 126.630 126.630 124.177 2.453 RESID 43 (E): HA 4.310 4.310 4.506 -0.196 RESID 43 (E): CA 54.320 54.320 55.995 -1.675 RESID 43 (E): CB 30.850 30.850 30.769 0.081 RESID 43 (E): H 8.780 8.780 8.139 0.641 RESID 44 (G): N 116.100 116.100 113.610 2.490 RESID 44 (G): CA 47.090 47.090 45.403 1.687 RESID 44 (G): H 8.990 8.990 8.025 0.965 RESID 45 (N): N 123.630 123.630 121.172 2.458 RESID 45 (N): HA 4.750 4.750 4.716 0.034 RESID 45 (N): CA 52.670 52.670 53.094 -0.424 RESID 45 (N): CB 38.590 38.590 39.703 -1.113 RESID 45 (N): H 8.740 8.740 8.765 -0.025 RESID 46 (K): N 119.030 119.030 120.888 -1.858 RESID 46 (K): HA 4.850 4.850 5.185 -0.335 RESID 46 (K): CA 54.960 54.960 55.251 -0.291 RESID 46 (K): CB 34.080 34.080 34.117 -0.037 RESID 46 (K): H 7.840 7.840 7.547 0.293 RESID 47 (F): N 125.000 125.000 126.915 -1.915 RESID 47 (F): HA 4.660 4.660 4.804 -0.144 RESID 47 (F): CA 55.930 55.930 57.040 -1.110 RESID 47 (F): CB 42.540 42.540 42.569 -0.029 RESID 47 (F): H 9.120 9.120 8.701 0.419 RESID 48 (T): N 113.720 113.720 121.851 -8.131 RESID 48 (T): HA 4.730 4.730 5.317 -0.587 RESID 48 (T): CA 61.700 61.700 61.638 0.062 RESID 48 (T): CB 69.690 69.690 70.292 -0.602 RESID 48 (T): H 8.330 8.330 9.344 -1.014 RESID 49 (V): N 126.120 126.120 122.842 3.278 RESID 49 (V): HA 4.680 4.680 5.248 -0.568 RESID 49 (V): CA 60.930 60.930 59.300 1.630 RESID 49 (V): CB 34.310 34.310 33.691 0.619 RESID 49 (V): H 9.590 9.590 8.423 1.167 RESID 50 (K): N 125.610 125.610 126.899 -1.289 RESID 50 (K): HA 4.860 4.860 4.496 0.364 RESID 50 (K): CA 55.140 55.140 55.645 -0.505 RESID 50 (K): CB 32.410 32.410 33.395 -0.985 RESID 50 (K): H 9.130 9.130 8.148 0.982 RESID 51 (E): N 128.610 128.610 128.259 0.351 RESID 51 (E): HA 4.890 4.890 5.666 -0.776 RESID 51 (E): CA 55.130 55.130 55.136 -0.006 RESID 51 (E): CB 31.680 31.680 33.267 -1.587 RESID 51 (E): H 9.040 9.040 8.249 0.791 RESID 52 (S): N 120.190 120.190 120.499 -0.309 RESID 52 (S): HA 5.480 5.480 4.812 0.668 RESID 52 (S): CA 56.040 56.040 57.575 -1.535 RESID 52 (S): CB 64.850 64.850 66.246 -1.396 RESID 52 (S): H 8.980 8.980 8.218 0.762 RESID 53 (S): N 119.490 119.490 120.279 -0.789 RESID 53 (S): HA 4.930 4.930 4.793 0.137 RESID 53 (S): CA 56.570 56.570 56.323 0.247 RESID 53 (S): CB 68.030 68.030 65.471 2.559 RESID 53 (S): H 9.110 9.110 8.739 0.371 RESID 54 (A): N 117.940 117.940 124.540 -6.600 RESID 54 (A): HA 4.010 4.010 4.137 -0.127 RESID 54 (A): CA 53.400 53.400 54.601 -1.201 RESID 54 (A): CB 18.670 18.670 18.950 -0.280 RESID 54 (A): H 9.160 9.160 8.530 0.630 RESID 55 (F): N 109.930 109.930 115.627 -5.697 RESID 55 (F): HA 4.400 4.400 4.749 -0.349 RESID 55 (F): CA 59.280 59.280 57.245 2.035 RESID 55 (F): CB 40.640 40.640 39.774 0.866 RESID 55 (F): H 8.090 8.090 7.544 0.546 RESID 56 (R): N 110.650 110.650 118.972 -8.322 RESID 56 (R): HA 4.620 4.620 4.467 0.153 RESID 56 (R): CA 55.290 55.290 55.581 -0.291 RESID 56 (R): CB 30.110 30.110 32.586 -2.476 RESID 56 (R): H 7.410 7.410 7.706 -0.296 RESID 57 (N): N 116.560 116.560 121.607 -5.047 RESID 57 (N): HA 5.880 5.880 5.489 0.391 RESID 57 (N): CA 52.510 52.510 52.687 -0.177 RESID 57 (N): CB 40.590 40.590 41.060 -0.470 RESID 57 (N): H 8.400 8.400 8.639 -0.239 RESID 58 (I): N 115.310 115.310 117.444 -2.134 RESID 58 (I): HA 4.840 4.840 4.702 0.138 RESID 58 (I): CA 59.420 59.420 59.846 -0.426 RESID 58 (I): CB 43.320 43.320 41.884 1.436 RESID 58 (I): H 8.930 8.930 8.745 0.185 RESID 59 (E): N 121.660 121.660 120.869 0.791 RESID 59 (E): HA 5.270 5.270 4.974 0.296 RESID 59 (E): CA 54.740 54.740 55.467 -0.727 RESID 59 (E): CB 32.490 32.490 31.965 0.525 RESID 59 (E): H 8.520 8.520 8.426 0.094 RESID 60 (V): N 126.240 126.240 124.987 1.253 RESID 60 (V): HA 4.380 4.380 4.394 -0.014 RESID 60 (V): CA 60.910 60.910 61.278 -0.368 RESID 60 (V): CB 34.970 34.970 34.607 0.363 RESID 60 (V): H 9.410 9.410 8.466 0.944 RESID 61 (V): N 123.830 123.830 128.041 -4.211 RESID 61 (V): HA 5.080 5.080 5.250 -0.170 RESID 61 (V): CA 59.630 59.630 59.994 -0.364 RESID 61 (V): CB 34.130 34.130 33.887 0.243 RESID 61 (V): H 8.150 8.150 8.134 0.016 RESID 62 (F): N 120.290 120.290 127.826 -7.536 RESID 62 (F): HA 4.810 4.810 4.934 -0.124 RESID 62 (F): CA 54.990 54.990 54.499 0.491 RESID 62 (F): CB 41.030 41.030 41.197 -0.167 RESID 62 (F): H 8.460 8.460 8.483 -0.023 RESID 63 (E): N 118.730 118.730 119.046 -0.316 RESID 63 (E): HA 5.280 5.280 5.160 0.120 RESID 63 (E): CA 52.970 52.970 54.966 -1.996 RESID 63 (E): CB 32.210 32.210 33.408 -1.198 RESID 63 (E): H 9.550 9.550 8.609 0.941 RESID 64 (L): N 123.330 123.330 126.419 -3.089 RESID 64 (L): HA 4.440 4.440 3.774 0.666 RESID 64 (L): CA 56.010 56.010 56.272 -0.262 RESID 64 (L): CB 41.010 41.010 40.997 0.013 RESID 64 (L): H 8.820 8.820 8.555 0.265 RESID 65 (G): N 107.110 107.110 112.215 -5.105 RESID 65 (G): CA 45.720 45.720 44.796 0.924 RESID 65 (G): H 9.290 9.290 8.403 0.887 RESID 66 (V): N 120.770 120.770 122.000 -1.230 RESID 66 (V): HA 4.310 4.310 4.314 -0.004 RESID 66 (V): CA 61.880 61.880 60.722 1.158 RESID 66 (V): CB 32.490 32.490 32.713 -0.223 RESID 66 (V): H 7.930 7.930 7.919 0.011 RESID 67 (T): N 128.110 128.110 122.404 5.706 RESID 67 (T): HA 4.260 4.260 4.840 -0.580 RESID 67 (T): CA 63.800 63.800 62.760 1.040 RESID 67 (T): CB 68.540 68.540 69.411 -0.871 RESID 67 (T): H 8.740 8.740 8.410 0.330 RESID 68 (F): N 124.070 124.070 122.724 1.346 RESID 68 (F): HA 5.060 5.060 5.000 0.060 RESID 68 (F): CA 55.500 55.500 56.011 -0.511 RESID 68 (F): CB 41.700 41.700 41.166 0.534 RESID 68 (F): H 9.510 9.510 8.195 1.315 RESID 69 (N): N 114.950 114.950 119.487 -4.537 RESID 69 (N): HA 5.590 5.590 5.071 0.519 RESID 69 (N): CA 51.210 51.210 52.557 -1.347 RESID 69 (N): CB 40.310 40.310 40.371 -0.061 RESID 69 (N): H 8.380 8.380 8.568 -0.188 RESID 70 (Y): N 121.350 121.350 127.115 -5.765 RESID 70 (Y): HA 4.580 4.580 4.925 -0.345 RESID 70 (Y): CA 57.050 57.050 57.008 0.042 RESID 70 (Y): CB 42.920 42.920 42.502 0.418 RESID 70 (Y): H 8.840 8.840 8.680 0.160 RESID 71 (N): N 122.380 122.380 122.626 -0.246 RESID 71 (N): HA 5.300 5.300 5.166 0.134 RESID 71 (N): CA 50.690 50.690 51.864 -1.174 RESID 71 (N): CB 39.710 39.710 41.432 -1.722 RESID 71 (N): H 7.700 7.700 7.858 -0.158 RESID 72 (L): N 119.670 119.670 122.866 -3.196 RESID 72 (L): HA 3.920 3.920 4.487 -0.567 RESID 72 (L): CA 53.870 53.870 54.366 -0.496 RESID 72 (L): CB 42.430 42.430 43.137 -0.707 RESID 72 (L): H 8.940 8.940 8.339 0.601 RESID 73 (A): N 119.960 119.960 120.877 -0.917 RESID 73 (A): HA 3.650 3.650 4.245 -0.595 RESID 73 (A): CA 53.880 53.880 53.940 -0.060 RESID 73 (A): CB 17.180 17.180 18.896 -1.716 RESID 73 (A): H 8.990 8.990 8.364 0.626 RESID 74 (D): N 111.540 111.540 117.912 -6.372 RESID 74 (D): HA 4.260 4.260 4.677 -0.417 RESID 74 (D): CA 52.380 52.380 54.338 -1.958 RESID 74 (D): CB 39.780 39.780 41.530 -1.750 RESID 74 (D): H 7.020 7.020 8.058 -1.038 RESID 75 (G): N 107.000 107.000 107.371 -0.371 RESID 75 (G): CA 44.450 44.450 44.767 -0.316 RESID 75 (G): H 7.840 7.840 7.827 0.013 RESID 76 (T): N 117.960 117.960 117.910 0.050 RESID 76 (T): HA 3.650 3.650 4.253 -0.603 RESID 76 (T): CA 64.550 64.550 63.464 1.086 RESID 76 (T): CB 67.610 67.610 69.357 -1.747 RESID 76 (T): H 7.680 7.680 7.926 -0.246 RESID 77 (E): N 128.000 128.000 126.198 1.802 RESID 77 (E): HA 4.560 4.560 5.241 -0.681 RESID 77 (E): CA 56.570 56.570 55.296 1.274 RESID 77 (E): CB 31.150 31.150 31.451 -0.301 RESID 77 (E): H 8.640 8.640 8.548 0.092 RESID 78 (L): N 123.760 123.760 122.945 0.815 RESID 78 (L): HA 5.250 5.250 5.042 0.208 RESID 78 (L): CA 52.490 52.490 52.580 -0.090 RESID 78 (L): CB 46.070 46.070 44.334 1.736 RESID 78 (L): H 9.220 9.220 8.687 0.533 RESID 79 (R): N 117.190 117.190 120.997 -3.807 RESID 79 (R): HA 5.320 5.320 5.088 0.232 RESID 79 (R): CA 54.120 54.120 54.666 -0.546 RESID 79 (R): CB 33.520 33.520 32.630 0.890 RESID 79 (R): H 8.410 8.410 8.123 0.287 RESID 80 (G): N 113.350 113.350 113.757 -0.407 RESID 80 (G): CA 46.620 46.620 45.560 1.060 RESID 80 (G): H 8.820 8.820 8.032 0.788 RESID 81 (T): N 104.250 104.250 110.411 -6.161 RESID 81 (T): HA 4.510 4.510 4.639 -0.129 RESID 81 (T): CA 58.690 58.690 61.934 -3.244 RESID 81 (T): CB 72.560 72.560 71.197 1.363 RESID 81 (T): H 6.710 6.710 8.067 -1.357 RESID 82 (W): N 118.870 118.870 120.252 -1.382 RESID 82 (W): HA 5.270 5.270 5.499 -0.229 RESID 82 (W): CA 55.490 55.490 56.631 -1.141 RESID 82 (W): CB 33.880 33.880 33.369 0.511 RESID 82 (W): H 9.080 9.080 8.711 0.369 RESID 83 (S): N 113.700 113.700 113.516 0.184 RESID 83 (S): HA 4.700 4.700 4.583 0.117 RESID 83 (S): CA 57.220 57.220 58.457 -1.237 RESID 83 (S): CB 65.420 65.420 64.934 0.486 RESID 83 (S): H 9.010 9.010 9.092 -0.082 RESID 84 (L): N 124.080 124.080 128.529 -4.449 RESID 84 (L): HA 5.120 5.120 4.661 0.459 RESID 84 (L): CA 54.090 54.090 55.389 -1.298 RESID 84 (L): CB 44.690 44.690 42.958 1.732 RESID 84 (L): H 8.900 8.900 8.568 0.332 RESID 85 (E): N 126.190 126.190 125.729 0.461 RESID 85 (E): HA 4.540 4.540 4.653 -0.113 RESID 85 (E): CA 54.770 54.770 55.349 -0.579 RESID 85 (E): CB 30.930 30.930 32.462 -1.532 RESID 85 (E): H 8.920 8.920 9.101 -0.181 RESID 86 (G): N 115.800 115.800 115.427 0.373 RESID 86 (G): CA 47.380 47.380 47.117 0.263 RESID 86 (G): H 9.010 9.010 8.889 0.121 RESID 87 (N): N 121.240 121.240 122.049 -0.809 RESID 87 (N): HA 4.760 4.760 4.895 -0.135 RESID 87 (N): CA 52.420 52.420 52.818 -0.398 RESID 87 (N): CB 38.530 38.530 40.629 -2.099 RESID 87 (N): H 8.710 8.710 8.672 0.038 RESID 88 (K): N 116.790 116.790 120.475 -3.685 RESID 88 (K): HA 4.920 4.920 4.642 0.278 RESID 88 (K): CA 55.180 55.180 55.118 0.062 RESID 88 (K): CB 35.580 35.580 36.292 -0.712 RESID 88 (K): H 7.950 7.950 7.998 -0.048 RESID 89 (L): N 121.450 121.450 124.819 -3.369 RESID 89 (L): HA 4.920 4.920 4.841 0.079 RESID 89 (L): CA 52.930 52.930 54.485 -1.555 RESID 89 (L): CB 43.690 43.690 43.830 -0.140 RESID 89 (L): H 8.420 8.420 8.878 -0.458 RESID 90 (I): N 123.300 123.300 124.341 -1.041 RESID 90 (I): HA 4.590 4.590 4.309 0.281 RESID 90 (I): CA 59.410 59.410 58.066 1.344 RESID 90 (I): CB 38.110 38.110 38.913 -0.803 RESID 90 (I): H 9.560 9.560 8.314 1.246 RESID 91 (G): N 120.120 120.120 112.600 7.520 RESID 91 (G): CA 44.470 44.470 43.295 1.175 RESID 91 (G): H 9.740 9.740 8.226 1.514 RESID 92 (K): N 126.120 126.120 125.921 0.199 RESID 92 (K): HA 4.680 4.680 5.309 -0.629 RESID 92 (K): CA 55.060 55.060 54.722 0.338 RESID 92 (K): CB 33.350 33.350 37.038 -3.688 RESID 92 (K): H 7.720 7.720 8.585 -0.865 RESID 93 (F): N 120.950 120.950 121.002 -0.052 RESID 93 (F): HA 4.990 4.990 4.959 0.031 RESID 93 (F): CA 55.450 55.450 56.881 -1.431 RESID 93 (F): CB 43.650 43.650 43.669 -0.019 RESID 93 (F): H 8.290 8.290 8.227 0.063 RESID 94 (K): N 118.490 118.490 121.065 -2.575 RESID 94 (K): HA 4.980 4.980 5.423 -0.443 RESID 94 (K): CA 54.660 54.660 54.660 -0.000 RESID 94 (K): CB 36.030 36.030 36.516 -0.486 RESID 94 (K): H 8.770 8.770 8.212 0.558 RESID 95 (R): N 121.240 121.240 123.375 -2.135 RESID 95 (R): HA 4.710 4.710 4.309 0.401 RESID 95 (R): CA 55.870 55.870 57.452 -1.582 RESID 95 (R): CB 31.260 31.260 30.859 0.401 RESID 95 (R): H 8.660 8.660 8.240 0.420 RESID 96 (T): N 115.940 115.940 117.484 -1.544 RESID 96 (T): HA 4.000 4.000 4.243 -0.243 RESID 96 (T): CA 63.560 63.560 64.372 -0.812 RESID 96 (T): CB 67.770 67.770 68.814 -1.044 RESID 96 (T): H 8.430 8.430 9.046 -0.616 RESID 97 (D): N 119.670 119.670 121.236 -1.566 RESID 97 (D): HA 4.230 4.230 4.584 -0.354 RESID 97 (D): CA 55.520 55.520 56.305 -0.785 RESID 97 (D): CB 38.360 38.360 40.918 -2.558 RESID 97 (D): H 9.000 9.000 8.531 0.469 RESID 98 (N): N 114.990 114.990 114.503 0.487 RESID 98 (N): HA 4.680 4.680 4.913 -0.233 RESID 98 (N): CA 51.220 51.220 53.028 -1.808 RESID 98 (N): CB 38.980 38.980 40.272 -1.292 RESID 98 (N): H 8.580 8.580 8.369 0.211 RESID 99 (G): N 106.800 106.800 109.220 -2.420 RESID 99 (G): CA 45.880 45.880 45.054 0.826 RESID 99 (G): H 7.730 7.730 7.882 -0.152 RESID 100 (N): N 117.650 117.650 118.119 -0.469 RESID 100 (N): HA 4.630 4.630 4.577 0.053 RESID 100 (N): CA 52.450 52.450 53.391 -0.941 RESID 100 (N): CB 38.950 38.950 38.758 0.193 RESID 100 (N): H 8.380 8.380 8.271 0.109 RESID 101 (E): N 118.040 118.040 124.268 -6.228 RESID 101 (E): HA 4.690 4.690 4.375 0.315 RESID 101 (E): CA 56.420 56.420 56.134 0.286 RESID 101 (E): CB 31.470 31.470 30.252 1.218 RESID 101 (E): H 8.650 8.650 8.611 0.039 RESID 102 (L): N 123.950 123.950 128.359 -4.409 RESID 102 (L): HA 5.080 5.080 5.119 -0.039 RESID 102 (L): CA 54.980 54.980 53.734 1.246 RESID 102 (L): CB 45.410 45.410 45.693 -0.283 RESID 102 (L): H 8.880 8.880 8.215 0.665 RESID 103 (N): N 121.950 121.950 123.267 -1.317 RESID 103 (N): HA 5.580 5.580 5.435 0.145 RESID 103 (N): CA 51.680 51.680 52.172 -0.492 RESID 103 (N): CB 41.720 41.720 41.578 0.142 RESID 103 (N): H 8.440 8.440 8.606 -0.166 RESID 104 (T): N 115.340 115.340 117.700 -2.360 RESID 104 (T): HA 5.560 5.560 5.159 0.401 RESID 104 (T): CA 57.860 57.860 59.855 -1.996 RESID 104 (T): CB 69.970 69.970 70.634 -0.664 RESID 104 (T): H 8.990 8.990 8.885 0.105 RESID 105 (V): N 125.550 125.550 123.992 1.558 RESID 105 (V): HA 5.340 5.340 4.818 0.522 RESID 105 (V): CA 60.350 60.350 59.450 0.900 RESID 105 (V): CB 36.330 36.330 34.943 1.387 RESID 105 (V): H 8.080 8.080 8.928 -0.848 RESID 106 (R): N 123.070 123.070 123.514 -0.444 RESID 106 (R): HA 5.010 5.010 4.818 0.192 RESID 106 (R): CA 54.550 54.550 55.192 -0.642 RESID 106 (R): CB 34.020 34.020 32.299 1.721 RESID 106 (R): H 9.420 9.420 8.499 0.921 RESID 107 (E): N 118.990 118.990 123.882 -4.892 RESID 107 (E): HA 4.850 4.850 4.709 0.141 RESID 107 (E): CA 54.070 54.070 55.331 -1.261 RESID 107 (E): CB 33.990 33.990 34.545 -0.555 RESID 107 (E): H 8.530 8.530 8.486 0.044 RESID 108 (I): N 122.850 122.850 122.954 -0.104 RESID 108 (I): HA 4.740 4.740 4.369 0.371 RESID 108 (I): CA 58.550 58.550 60.020 -1.470 RESID 108 (I): CB 36.080 36.080 40.130 -4.051 RESID 108 (I): H 8.790 8.790 8.574 0.216 RESID 109 (I): N 128.170 128.170 128.859 -0.689 RESID 109 (I): HA 4.170 4.170 4.441 -0.271 RESID 109 (I): CA 60.390 60.390 60.135 0.255 RESID 109 (I): CB 38.780 38.780 39.207 -0.427 RESID 109 (I): H 8.830 8.830 8.564 0.266 RESID 110 (G): N 117.990 117.990 117.388 0.602 RESID 110 (G): CA 47.160 47.160 46.861 0.299 RESID 110 (G): H 9.070 9.070 8.821 0.249 RESID 111 (D): N 122.420 122.420 126.716 -4.296 RESID 111 (D): HA 4.690 4.690 4.961 -0.271 RESID 111 (D): CA 53.830 53.830 53.902 -0.072 RESID 111 (D): CB 41.200 41.200 41.664 -0.464 RESID 111 (D): H 8.680 8.680 8.502 0.178 RESID 112 (E): N 116.940 116.940 118.801 -1.861 RESID 112 (E): HA 5.060 5.060 4.824 0.236 RESID 112 (E): CA 54.960 54.960 55.266 -0.306 RESID 112 (E): CB 32.750 32.750 34.300 -1.550 RESID 112 (E): H 7.880 7.880 8.301 -0.421 RESID 113 (L): N 122.220 122.220 123.547 -1.327 RESID 113 (L): HA 4.300 4.300 4.134 0.166 RESID 113 (L): CA 53.740 53.740 54.264 -0.524 RESID 113 (L): CB 41.550 41.550 43.293 -1.743 RESID 113 (L): H 7.820 7.820 8.079 -0.259 RESID 114 (V): N 126.870 126.870 117.269 9.601 RESID 114 (V): HA 4.440 4.440 4.890 -0.450 RESID 114 (V): CA 61.630 61.630 59.531 2.099 RESID 114 (V): CB 32.880 32.880 35.076 -2.196 RESID 114 (V): H 9.260 9.260 8.422 0.838 RESID 115 (Q): N 128.730 128.730 123.292 5.438 RESID 115 (Q): HA 5.710 5.710 5.179 0.531 RESID 115 (Q): CA 52.880 52.880 54.999 -2.119 RESID 115 (Q): CB 29.350 29.350 32.214 -2.864 RESID 115 (Q): H 9.330 9.330 8.403 0.927 RESID 116 (T): N 119.280 119.280 123.299 -4.019 RESID 116 (T): HA 4.860 4.860 4.877 -0.017 RESID 116 (T): CA 60.640 60.640 63.108 -2.468 RESID 116 (T): CB 69.900 69.900 69.947 -0.047 RESID 116 (T): H 8.730 8.730 8.288 0.442 RESID 117 (Y): N 125.080 125.080 124.641 0.439 RESID 117 (Y): HA 5.130 5.130 5.219 -0.089 RESID 117 (Y): CA 54.280 54.280 56.380 -2.099 RESID 117 (Y): CB 42.420 42.420 42.025 0.395 RESID 117 (Y): H 9.340 9.340 9.554 -0.214 RESID 118 (V): N 118.870 118.870 120.266 -1.396 RESID 118 (V): HA 5.270 5.270 4.815 0.455 RESID 118 (V): CA 61.600 61.600 60.896 0.704 RESID 118 (V): CB 34.520 34.520 33.080 1.440 RESID 118 (V): H 9.110 9.110 9.454 -0.344 RESID 119 (Y): N 126.230 126.230 128.673 -2.443 RESID 119 (Y): HA 4.820 4.820 4.835 -0.015 RESID 119 (Y): CA 57.640 57.640 56.376 1.264 RESID 119 (Y): CB 43.290 43.290 40.917 2.373 RESID 119 (Y): H 9.000 9.000 8.890 0.110 RESID 120 (E): N 124.300 124.300 125.988 -1.688 RESID 120 (E): HA 3.330 3.330 3.854 -0.524 RESID 120 (E): CA 55.590 55.590 57.019 -1.429 RESID 120 (E): CB 28.430 28.430 27.663 0.767 RESID 120 (E): H 9.490 9.490 8.918 0.572 RESID 121 (G): N 100.550 100.550 104.887 -4.337 RESID 121 (G): CA 45.060 45.060 45.310 -0.250 RESID 121 (G): H 8.320 8.320 8.806 -0.486 RESID 122 (V): N 122.020 122.020 119.044 2.976 RESID 122 (V): HA 4.130 4.130 4.322 -0.192 RESID 122 (V): CA 62.200 62.200 61.497 0.703 RESID 122 (V): CB 32.490 32.490 33.396 -0.906 RESID 122 (V): H 8.280 8.280 7.710 0.570 RESID 123 (E): N 125.550 125.550 128.985 -3.435 RESID 123 (E): HA 5.670 5.670 5.180 0.490 RESID 123 (E): CA 53.570 53.570 55.704 -2.134 RESID 123 (E): CB 32.600 32.600 30.281 2.319 RESID 123 (E): H 8.580 8.580 8.809 -0.229 RESID 124 (A): N 124.610 124.610 129.690 -5.080 RESID 124 (A): HA 5.030 5.030 4.971 0.059 RESID 124 (A): CA 50.150 50.150 50.342 -0.192 RESID 124 (A): CB 23.570 23.570 22.767 0.803 RESID 124 (A): H 9.170 9.170 9.196 -0.026 RESID 125 (K): N 114.180 114.180 118.369 -4.189 RESID 125 (K): HA 5.400 5.400 5.170 0.230 RESID 125 (K): CA 54.350 54.350 54.552 -0.202 RESID 125 (K): CB 37.640 37.640 35.898 1.742 RESID 125 (K): H 8.550 8.550 8.622 -0.072 RESID 126 (R): N 117.910 117.910 122.501 -4.591 RESID 126 (R): HA 4.680 4.680 4.404 0.276 RESID 126 (R): CA 56.600 56.600 54.581 2.019 RESID 126 (R): CB 33.400 33.400 31.343 2.057 RESID 126 (R): H 9.050 9.050 7.993 1.057 RESID 127 (I): N 121.400 121.400 126.770 -5.370 RESID 127 (I): HA 4.920 4.920 4.253 0.667 RESID 127 (I): CA 60.960 60.960 60.582 0.378 RESID 127 (I): CB 39.800 39.800 38.191 1.609 RESID 127 (I): H 8.650 8.650 7.996 0.654 RESID 128 (F): N 125.030 125.030 127.830 -2.800 RESID 128 (F): HA 5.170 5.170 4.949 0.221 RESID 128 (F): CA 55.610 55.610 56.661 -1.051 RESID 128 (F): CB 42.680 42.680 40.379 2.301 RESID 128 (F): H 10.010 10.010 8.354 1.656 RESID 129 (K): N 117.030 117.030 122.521 -5.491 RESID 129 (K): HA 5.250 5.250 4.997 0.253 RESID 129 (K): CA 54.170 54.170 53.602 0.567 RESID 129 (K): CB 36.400 36.400 36.474 -0.074 RESID 129 (K): H 8.810 8.810 8.606 0.204 RESID 130 (K): N 121.620 121.620 122.872 -1.252 RESID 130 (K): HA 4.110 4.110 4.085 0.025 RESID 130 (K): CA 56.870 56.870 58.240 -1.371 RESID 130 (K): CB 32.660 32.660 32.508 0.152 RESID 130 (K): H 9.030 9.030 8.860 0.170 N HA C CA CB H RESID -3 (V): 1.894 -0.514 ----- -0.472 -2.038 -0.927 RESID -2 (G): 0.621 ----- ----- 0.628 ----- -0.363 RESID -1 (T): -2.605 -0.055 ----- -0.743 0.173 -0.085 RESID 0 (Q): -5.312 -0.229 ----- -0.701 -1.268 -0.187 RESID 1 (A): -1.472 -0.447 ----- 0.390 -0.552 -0.257 RESID 2 (F): -6.973 -0.390 ----- 0.845 -0.129 -0.196 RESID 3 (D): -0.941 -0.154 ----- -0.294 0.202 -0.855 RESID 4 (S): 2.657 -0.497 ----- 1.370 -1.002 -0.332 RESID 5 (T): -3.587 0.024 ----- 0.845 -0.479 0.128 RESID 6 (W): -0.589 -0.045 ----- 0.233 0.864 0.467 RESID 7 (K): 0.780 0.528 ----- -0.163 0.512 0.616 RESID 8 (V): 4.186 -0.647 ----- -0.292 -0.200 0.632 RESID 9 (D): -2.707 0.033 ----- -0.177 3.536 1.429 RESID 10 (R): -3.276 0.294 ----- -0.634 0.234 0.054 RESID 11 (S): -2.690 0.441 ----- -0.418 0.747 0.131 RESID 12 (E): 0.277 -0.004 ----- -0.977 0.043 0.598 RESID 13 (N): -0.908 0.227 ----- -0.543 1.426 0.208 RESID 14 (Y): -1.545 0.222 ----- -1.401 1.570 -0.475 RESID 15 (D): -1.472 -0.188 ----- -0.763 0.524 -0.405 RESID 16 (K): -2.310 -0.106 ----- -1.274 -1.224 0.382 RESID 17 (F): -1.265 -0.265 ----- -0.251 1.189 0.023 RESID 18 (M): -1.759 -0.611 ----- 0.797 2.101 -0.440 RESID 19 (E): -0.083 -0.270 ----- 0.555 0.512 0.041 RESID 20 (K): 2.094 -0.033 ----- -1.732 -0.799 0.163 RESID 21 (M): -1.296 -0.674 ----- -1.500 -0.713 -0.192 RESID 22 (G): 0.182 ----- ----- 0.365 ----- 0.143 RESID 23 (V): -0.774 -0.269 ----- -1.199 -0.556 -0.133 RESID 24 (N): 2.380 -0.364 ----- 1.263 -0.675 0.625 RESID 25 (I): -2.002 -0.157 ----- -0.094 0.646 -0.141 RESID 26 (V): 1.058 -0.079 ----- -0.418 0.316 -0.473 RESID 27 (K): -2.564 0.028 ----- -0.881 0.554 0.297 RESID 28 (R): -1.242 -0.354 ----- 0.571 0.422 -0.094 RESID 29 (K): -2.314 -0.187 ----- -0.586 -0.644 -0.249 RESID 30 (L): 2.545 -0.515 ----- -0.112 0.516 -0.315 RESID 31 (A): -1.340 -0.261 ----- -0.204 0.492 0.340 RESID 32 (A): -3.651 -0.453 ----- 0.018 -1.483 -0.238 RESID 33 (H): -0.535 0.131 ----- -2.494 -1.983 -0.213 RESID 34 (D): -4.882 -0.761 ----- -0.277 -1.049 -1.014 RESID 35 (N): 2.167 -0.172 ----- -0.254 -0.645 0.411 RESID 36 (L): -3.424 -0.164 ----- 1.631 0.082 -1.155 RESID 37 (K): -1.858 1.211 ----- -1.634 1.992 0.698 RESID 38 (L): -5.708 0.394 ----- -2.012 0.633 1.194 RESID 39 (T): -0.686 0.203 ----- 0.403 -1.158 0.704 RESID 40 (I): 0.529 0.275 ----- 1.064 1.788 -0.797 RESID 41 (T): -1.643 -0.358 ----- -0.330 0.152 -0.025 RESID 42 (Q): 0.368 -0.003 ----- -0.092 -0.934 0.619 RESID 43 (E): 2.453 -0.196 ----- -1.675 0.081 0.641 RESID 44 (G): 2.490 ----- ----- 1.687 ----- 0.965 RESID 45 (N): 2.458 0.034 ----- -0.424 -1.113 -0.025 RESID 46 (K): -1.858 -0.335 ----- -0.291 -0.037 0.293 RESID 47 (F): -1.915 -0.144 ----- -1.110 -0.029 0.419 RESID 48 (T): -8.131 -0.587 ----- 0.062 -0.602 -1.014 RESID 49 (V): 3.278 -0.568 ----- 1.630 0.619 1.167 RESID 50 (K): -1.289 0.364 ----- -0.505 -0.985 0.982 RESID 51 (E): 0.351 -0.776 ----- -0.006 -1.587 0.791 RESID 52 (S): -0.309 0.668 ----- -1.535 -1.396 0.762 RESID 53 (S): -0.789 0.137 ----- 0.247 2.559 0.371 RESID 54 (A): -6.600 -0.127 ----- -1.201 -0.280 0.630 RESID 55 (F): -5.697 -0.349 ----- 2.035 0.866 0.546 RESID 56 (R): -8.322 0.153 ----- -0.291 -2.476 -0.296 RESID 57 (N): -5.047 0.391 ----- -0.177 -0.470 -0.239 RESID 58 (I): -2.134 0.138 ----- -0.426 1.436 0.185 RESID 59 (E): 0.791 0.296 ----- -0.727 0.525 0.094 RESID 60 (V): 1.253 -0.014 ----- -0.368 0.363 0.944 RESID 61 (V): -4.211 -0.170 ----- -0.364 0.243 0.016 RESID 62 (F): -7.536 -0.124 ----- 0.491 -0.167 -0.023 RESID 63 (E): -0.316 0.120 ----- -1.996 -1.198 0.941 RESID 64 (L): -3.089 0.666 ----- -0.262 0.013 0.265 RESID 65 (G): -5.105 ----- ----- 0.924 ----- 0.887 RESID 66 (V): -1.230 -0.004 ----- 1.158 -0.223 0.011 RESID 67 (T): 5.706 -0.580 ----- 1.040 -0.871 0.330 RESID 68 (F): 1.346 0.060 ----- -0.511 0.534 1.315 RESID 69 (N): -4.537 0.519 ----- -1.347 -0.061 -0.188 RESID 70 (Y): -5.765 -0.345 ----- 0.042 0.418 0.160 RESID 71 (N): -0.246 0.134 ----- -1.174 -1.722 -0.158 RESID 72 (L): -3.196 -0.567 ----- -0.496 -0.707 0.601 RESID 73 (A): -0.917 -0.595 ----- -0.060 -1.716 0.626 RESID 74 (D): -6.372 -0.417 ----- -1.958 -1.750 -1.038 RESID 75 (G): -0.371 ----- ----- -0.316 ----- 0.013 RESID 76 (T): 0.050 -0.603 ----- 1.086 -1.747 -0.246 RESID 77 (E): 1.802 -0.681 ----- 1.274 -0.301 0.092 RESID 78 (L): 0.815 0.208 ----- -0.090 1.736 0.533 RESID 79 (R): -3.807 0.232 ----- -0.546 0.890 0.287 RESID 80 (G): -0.407 ----- ----- 1.060 ----- 0.788 RESID 81 (T): -6.161 -0.129 ----- -3.244 1.363 -1.357 RESID 82 (W): -1.382 -0.229 ----- -1.141 0.511 0.369 RESID 83 (S): 0.184 0.117 ----- -1.237 0.486 -0.082 RESID 84 (L): -4.449 0.459 ----- -1.298 1.732 0.332 RESID 85 (E): 0.461 -0.113 ----- -0.579 -1.532 -0.181 RESID 86 (G): 0.373 ----- ----- 0.263 ----- 0.121 RESID 87 (N): -0.809 -0.135 ----- -0.398 -2.099 0.038 RESID 88 (K): -3.685 0.278 ----- 0.062 -0.712 -0.048 RESID 89 (L): -3.369 0.079 ----- -1.555 -0.140 -0.458 RESID 90 (I): -1.041 0.281 ----- 1.344 -0.803 1.246 RESID 91 (G): 7.520 ----- ----- 1.175 ----- 1.514 RESID 92 (K): 0.199 -0.629 ----- 0.338 -3.688 -0.865 RESID 93 (F): -0.052 0.031 ----- -1.431 -0.019 0.063 RESID 94 (K): -2.575 -0.443 ----- -0.000 -0.486 0.558 RESID 95 (R): -2.135 0.401 ----- -1.582 0.401 0.420 RESID 96 (T): -1.544 -0.243 ----- -0.812 -1.044 -0.616 RESID 97 (D): -1.566 -0.354 ----- -0.785 -2.558 0.469 RESID 98 (N): 0.487 -0.233 ----- -1.808 -1.292 0.211 RESID 99 (G): -2.420 ----- ----- 0.826 ----- -0.152 RESID 100 (N): -0.469 0.053 ----- -0.941 0.193 0.109 RESID 101 (E): -6.228 0.315 ----- 0.286 1.218 0.039 RESID 102 (L): -4.409 -0.039 ----- 1.246 -0.283 0.665 RESID 103 (N): -1.317 0.145 ----- -0.492 0.142 -0.166 RESID 104 (T): -2.360 0.401 ----- -1.996 -0.664 0.105 RESID 105 (V): 1.558 0.522 ----- 0.900 1.387 -0.848 RESID 106 (R): -0.444 0.192 ----- -0.642 1.721 0.921 RESID 107 (E): -4.892 0.141 ----- -1.261 -0.555 0.044 RESID 108 (I): -0.104 0.371 ----- -1.470 -4.051 0.216 RESID 109 (I): -0.689 -0.271 ----- 0.255 -0.427 0.266 RESID 110 (G): 0.602 ----- ----- 0.299 ----- 0.249 RESID 111 (D): -4.296 -0.271 ----- -0.072 -0.464 0.178 RESID 112 (E): -1.861 0.236 ----- -0.306 -1.550 -0.421 RESID 113 (L): -1.327 0.166 ----- -0.524 -1.743 -0.259 RESID 114 (V): 9.601 -0.450 ----- 2.099 -2.196 0.838 RESID 115 (Q): 5.438 0.531 ----- -2.119 -2.864 0.927 RESID 116 (T): -4.019 -0.017 ----- -2.468 -0.047 0.442 RESID 117 (Y): 0.439 -0.089 ----- -2.099 0.395 -0.214 RESID 118 (V): -1.396 0.455 ----- 0.704 1.440 -0.344 RESID 119 (Y): -2.443 -0.015 ----- 1.264 2.373 0.110 RESID 120 (E): -1.688 -0.524 ----- -1.429 0.767 0.572 RESID 121 (G): -4.337 ----- ----- -0.250 ----- -0.486 RESID 122 (V): 2.976 -0.192 ----- 0.703 -0.906 0.570 RESID 123 (E): -3.435 0.490 ----- -2.134 2.319 -0.229 RESID 124 (A): -5.080 0.059 ----- -0.192 0.803 -0.026 RESID 125 (K): -4.189 0.230 ----- -0.202 1.742 -0.072 RESID 126 (R): -4.591 0.276 ----- 2.019 2.057 1.057 RESID 127 (I): -5.370 0.667 ----- 0.378 1.609 0.654 RESID 128 (F): -2.800 0.221 ----- -1.051 2.301 1.656 RESID 129 (K): -5.491 0.253 ----- 0.567 -0.074 0.204 RESID 130 (K): -1.252 0.025 ----- -1.371 0.152 0.170 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 134 Average Difference: 1.447 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 146 Average Difference: 0.037 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 135 Average Difference: 0.292 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 124 Average Difference: 0.089 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 134 Average Difference: -0.159 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 4.996 -0.466 RESID -4 (H): CA 55.270 55.270 54.489 0.781 RESID -4 (H): CB 29.680 29.680 32.372 -2.692 RESID -3 (V): N 120.790 120.790 117.105 3.685 RESID -3 (V): HA 4.030 4.030 4.236 -0.206 RESID -3 (V): CA 61.940 61.940 62.111 -0.171 RESID -3 (V): CB 32.660 32.660 34.552 -1.892 RESID -3 (V): H 8.200 8.200 8.880 -0.680 RESID -2 (G): N 110.930 110.930 108.752 2.178 RESID -2 (G): CA 44.970 44.970 44.456 0.514 RESID -2 (G): H 8.450 8.450 8.750 -0.300 RESID -1 (T): N 111.340 111.340 113.918 -2.578 RESID -1 (T): HA 4.260 4.260 4.258 0.002 RESID -1 (T): CA 61.690 61.690 61.973 -0.283 RESID -1 (T): CB 69.110 69.110 68.966 0.144 RESID -1 (T): H 8.060 8.060 8.345 -0.285 RESID 0 (Q): N 120.380 120.380 125.359 -4.979 RESID 0 (Q): HA 4.240 4.240 4.385 -0.145 RESID 0 (Q): CA 55.610 55.610 56.449 -0.839 RESID 0 (Q): CB 28.290 28.290 29.263 -0.973 RESID 0 (Q): H 8.380 8.380 8.470 -0.090 RESID 1 (A): N 121.240 121.240 122.951 -1.711 RESID 1 (A): HA 3.960 3.960 4.389 -0.429 RESID 1 (A): CA 53.590 53.590 52.390 1.200 RESID 1 (A): CB 18.970 18.970 18.983 -0.013 RESID 1 (A): H 8.200 8.200 8.454 -0.254 RESID 2 (F): N 111.160 111.160 119.385 -8.225 RESID 2 (F): HA 4.370 4.370 4.673 -0.303 RESID 2 (F): CA 59.050 59.050 60.123 -1.073 RESID 2 (F): CB 38.980 38.980 39.133 -0.153 RESID 2 (F): H 8.270 8.270 8.203 0.067 RESID 3 (D): N 117.400 117.400 119.536 -2.136 RESID 3 (D): HA 4.810 4.810 4.927 -0.117 RESID 3 (D): CA 54.350 54.350 55.285 -0.935 RESID 3 (D): CB 39.090 39.090 39.466 -0.376 RESID 3 (D): H 7.520 7.520 8.548 -1.028 RESID 4 (S): N 119.700 119.700 117.472 2.228 RESID 4 (S): HA 4.130 4.130 4.618 -0.488 RESID 4 (S): CA 59.050 59.050 57.272 1.778 RESID 4 (S): CB 64.900 64.900 66.292 -1.392 RESID 4 (S): H 8.190 8.190 8.620 -0.430 RESID 5 (T): N 114.600 114.600 118.335 -3.735 RESID 5 (T): HA 5.030 5.030 4.835 0.195 RESID 5 (T): CA 63.030 63.030 62.529 0.501 RESID 5 (T): CB 68.850 68.850 69.441 -0.591 RESID 5 (T): H 8.020 8.020 8.098 -0.078 RESID 6 (W): N 127.380 127.380 128.252 -0.872 RESID 6 (W): HA 5.180 5.180 5.207 -0.027 RESID 6 (W): CA 54.830 54.830 54.781 0.049 RESID 6 (W): CB 31.900 31.900 31.102 0.798 RESID 6 (W): H 9.460 9.460 9.375 0.085 RESID 7 (K): N 121.790 121.790 122.593 -0.803 RESID 7 (K): HA 5.380 5.380 4.924 0.456 RESID 7 (K): CA 54.160 54.160 54.247 -0.087 RESID 7 (K): CB 35.590 35.590 36.433 -0.843 RESID 7 (K): H 9.880 9.880 9.275 0.605 RESID 8 (V): N 126.780 126.780 125.253 1.527 RESID 8 (V): HA 3.250 3.250 3.939 -0.689 RESID 8 (V): CA 64.100 64.100 64.931 -0.831 RESID 8 (V): CB 31.270 31.270 31.612 -0.342 RESID 8 (V): H 8.780 8.780 8.359 0.421 RESID 9 (D): N 126.350 126.350 129.149 -2.799 RESID 9 (D): HA 4.860 4.860 4.906 -0.046 RESID 9 (D): CA 55.110 55.110 54.837 0.273 RESID 9 (D): CB 46.430 46.430 43.162 3.268 RESID 9 (D): H 9.700 9.700 8.461 1.239 RESID 10 (R): N 111.230 111.230 116.418 -5.188 RESID 10 (R): HA 4.670 4.670 4.539 0.131 RESID 10 (R): CA 54.690 54.690 55.225 -0.535 RESID 10 (R): CB 30.910 30.910 31.758 -0.848 RESID 10 (R): H 7.720 7.720 7.772 -0.052 RESID 11 (S): N 111.880 111.880 115.248 -3.368 RESID 11 (S): HA 5.230 5.230 5.030 0.200 RESID 11 (S): CA 56.980 56.980 57.362 -0.382 RESID 11 (S): CB 65.870 65.870 66.527 -0.657 RESID 11 (S): H 8.540 8.540 8.350 0.190 RESID 12 (E): N 121.140 121.140 120.084 1.056 RESID 12 (E): HA 4.660 4.660 4.638 0.022 RESID 12 (E): CA 55.040 55.040 56.248 -1.208 RESID 12 (E): CB 32.660 32.660 33.419 -0.759 RESID 12 (E): H 9.420 9.420 8.805 0.615 RESID 13 (N): N 120.670 120.670 121.192 -0.522 RESID 13 (N): HA 4.650 4.650 4.484 0.166 RESID 13 (N): CA 53.830 53.830 54.314 -0.484 RESID 13 (N): CB 39.450 39.450 38.203 1.247 RESID 13 (N): H 9.290 9.290 9.100 0.190 RESID 14 (Y): N 117.970 117.970 118.936 -0.966 RESID 14 (Y): HA 4.400 4.400 4.116 0.284 RESID 14 (Y): CA 58.900 58.900 61.455 -2.555 RESID 14 (Y): CB 39.340 39.340 38.092 1.248 RESID 14 (Y): H 8.290 8.290 8.707 -0.416 RESID 15 (D): N 117.230 117.230 115.980 1.250 RESID 15 (D): HA 4.060 4.060 4.302 -0.242 RESID 15 (D): CA 58.180 58.180 57.566 0.614 RESID 15 (D): CB 40.730 40.730 39.777 0.953 RESID 15 (D): H 8.510 8.510 8.697 -0.187 RESID 16 (K): N 117.610 117.610 120.535 -2.925 RESID 16 (K): HA 3.970 3.970 4.293 -0.323 RESID 16 (K): CA 57.930 57.930 58.311 -0.381 RESID 16 (K): CB 31.300 31.300 32.186 -0.886 RESID 16 (K): H 7.980 7.980 7.534 0.446 RESID 17 (F): N 119.270 119.270 119.805 -0.535 RESID 17 (F): HA 3.910 3.910 4.045 -0.135 RESID 17 (F): CA 61.490 61.490 61.599 -0.109 RESID 17 (F): CB 40.370 40.370 38.770 1.599 RESID 17 (F): H 7.670 7.670 7.506 0.164 RESID 18 (M): N 116.410 116.410 117.157 -0.747 RESID 18 (M): HA 3.180 3.180 3.689 -0.509 RESID 18 (M): CA 60.020 60.020 59.351 0.669 RESID 18 (M): CB 34.520 34.520 32.591 1.929 RESID 18 (M): H 8.170 8.170 7.464 0.706 RESID 19 (E): N 118.730 118.730 119.239 -0.509 RESID 19 (E): HA 3.730 3.730 3.874 -0.144 RESID 19 (E): CA 59.340 59.340 58.912 0.428 RESID 19 (E): CB 29.320 29.320 29.013 0.307 RESID 19 (E): H 8.430 8.430 7.694 0.736 RESID 20 (K): N 121.570 121.570 119.249 2.321 RESID 20 (K): HA 4.020 4.020 4.057 -0.037 RESID 20 (K): CA 56.920 56.920 58.587 -1.667 RESID 20 (K): CB 31.510 31.510 32.190 -0.680 RESID 20 (K): H 7.960 7.960 8.340 -0.380 RESID 21 (M): N 113.100 113.100 115.166 -2.066 RESID 21 (M): HA 3.590 3.590 4.278 -0.688 RESID 21 (M): CA 55.600 55.600 57.017 -1.417 RESID 21 (M): CB 32.600 32.600 32.998 -0.398 RESID 21 (M): H 7.430 7.430 7.470 -0.040 RESID 22 (G): N 106.070 106.070 106.745 -0.675 RESID 22 (G): CA 45.070 45.070 44.773 0.297 RESID 22 (G): H 7.640 7.640 7.574 0.066 RESID 23 (V): N 119.820 119.820 120.475 -0.655 RESID 23 (V): HA 3.600 3.600 3.878 -0.278 RESID 23 (V): CA 62.180 62.180 63.177 -0.997 RESID 23 (V): CB 31.880 31.880 32.396 -0.516 RESID 23 (V): H 7.360 7.360 7.326 0.034 RESID 24 (N): N 126.540 126.540 123.059 3.481 RESID 24 (N): HA 4.320 4.320 4.549 -0.229 RESID 24 (N): CA 53.870 53.870 53.554 0.316 RESID 24 (N): CB 39.540 39.540 39.805 -0.265 RESID 24 (N): H 8.870 8.870 8.308 0.562 RESID 25 (I): N 121.160 121.160 122.733 -1.573 RESID 25 (I): HA 3.640 3.640 3.776 -0.136 RESID 25 (I): CA 64.570 64.570 64.454 0.116 RESID 25 (I): CB 38.480 38.480 38.229 0.251 RESID 25 (I): H 8.540 8.540 8.621 -0.081 RESID 26 (V): N 119.560 119.560 118.402 1.158 RESID 26 (V): HA 3.620 3.620 3.785 -0.165 RESID 26 (V): CA 65.850 65.850 65.958 -0.108 RESID 26 (V): CB 31.490 31.490 31.213 0.277 RESID 26 (V): H 7.520 7.520 7.769 -0.249 RESID 27 (K): N 117.100 117.100 120.004 -2.904 RESID 27 (K): HA 4.070 4.070 4.048 0.022 RESID 27 (K): CA 58.180 58.180 58.547 -0.367 RESID 27 (K): CB 32.350 32.350 31.404 0.946 RESID 27 (K): H 7.610 7.610 8.168 -0.558 RESID 28 (R): N 117.290 117.290 117.771 -0.481 RESID 28 (R): HA 3.800 3.800 4.224 -0.424 RESID 28 (R): CA 59.510 59.510 58.502 1.008 RESID 28 (R): CB 30.540 30.540 30.218 0.322 RESID 28 (R): H 8.490 8.490 8.321 0.169 RESID 29 (K): N 117.320 117.320 119.466 -2.146 RESID 29 (K): HA 3.990 3.990 4.228 -0.238 RESID 29 (K): CA 59.170 59.170 59.926 -0.756 RESID 29 (K): CB 31.870 31.870 32.606 -0.736 RESID 29 (K): H 7.690 7.690 7.314 0.376 RESID 30 (L): N 117.730 117.730 115.776 1.954 RESID 30 (L): HA 4.020 4.020 4.476 -0.456 RESID 30 (L): CA 56.650 56.650 57.044 -0.394 RESID 30 (L): CB 41.920 41.920 41.323 0.597 RESID 30 (L): H 7.150 7.150 7.450 -0.300 RESID 31 (A): N 119.060 119.060 120.024 -0.964 RESID 31 (A): HA 4.110 4.110 4.386 -0.276 RESID 31 (A): CA 54.360 54.360 54.570 -0.210 RESID 31 (A): CB 19.580 19.580 18.906 0.674 RESID 31 (A): H 8.550 8.550 7.816 0.734 RESID 32 (A): N 114.400 114.400 119.461 -5.061 RESID 32 (A): HA 4.100 4.100 3.993 0.107 RESID 32 (A): CA 53.060 53.060 53.350 -0.290 RESID 32 (A): CB 18.400 18.400 19.709 -1.310 RESID 32 (A): H 7.310 7.310 7.408 -0.098 RESID 33 (H): N 115.590 115.590 116.192 -0.602 RESID 33 (H): HA 4.940 4.940 4.728 0.212 RESID 33 (H): CA 53.230 53.230 55.517 -2.287 RESID 33 (H): CB 28.000 28.000 29.469 -1.469 RESID 33 (H): H 7.590 7.590 7.679 -0.089 RESID 34 (D): N 116.060 116.060 119.411 -3.351 RESID 34 (D): HA 3.930 3.930 4.560 -0.630 RESID 34 (D): CA 54.270 54.270 55.050 -0.780 RESID 34 (D): CB 40.560 40.560 41.636 -1.076 RESID 34 (D): H 7.210 7.210 8.353 -1.143 RESID 35 (N): N 116.630 116.630 116.162 0.468 RESID 35 (N): HA 4.180 4.180 4.299 -0.119 RESID 35 (N): CA 53.220 53.220 53.642 -0.422 RESID 35 (N): CB 37.190 37.190 37.167 0.023 RESID 35 (N): H 8.940 8.940 8.506 0.434 RESID 36 (L): N 117.170 117.170 121.285 -4.115 RESID 36 (L): HA 4.280 4.280 4.358 -0.078 RESID 36 (L): CA 56.760 56.760 55.918 0.842 RESID 36 (L): CB 42.220 42.220 42.443 -0.223 RESID 36 (L): H 6.810 6.810 7.952 -1.142 RESID 37 (K): N 126.000 126.000 127.180 -1.180 RESID 37 (K): HA 5.570 5.570 4.525 1.045 RESID 37 (K): CA 54.510 54.510 55.567 -1.057 RESID 37 (K): CB 35.780 35.780 34.128 1.652 RESID 37 (K): H 9.400 9.400 8.040 1.360 RESID 38 (L): N 121.140 121.140 127.592 -6.452 RESID 38 (L): HA 5.530 5.530 5.383 0.147 RESID 38 (L): CA 52.080 52.080 53.582 -1.502 RESID 38 (L): CB 46.180 46.180 45.635 0.545 RESID 38 (L): H 9.290 9.290 8.739 0.551 RESID 39 (T): N 119.420 119.420 120.323 -0.903 RESID 39 (T): HA 5.210 5.210 5.083 0.127 RESID 39 (T): CA 62.310 62.310 61.621 0.689 RESID 39 (T): CB 69.740 69.740 70.652 -0.912 RESID 39 (T): H 9.120 9.120 8.192 0.928 RESID 40 (I): N 127.450 127.450 126.279 1.171 RESID 40 (I): HA 4.850 4.850 4.625 0.225 RESID 40 (I): CA 60.870 60.870 59.767 1.103 RESID 40 (I): CB 39.530 39.530 38.698 0.832 RESID 40 (I): H 8.510 8.510 9.270 -0.760 RESID 41 (T): N 119.150 119.150 119.501 -0.351 RESID 41 (T): HA 4.420 4.420 4.901 -0.481 RESID 41 (T): CA 60.460 60.460 61.217 -0.757 RESID 41 (T): CB 71.140 71.140 70.692 0.448 RESID 41 (T): H 8.600 8.600 8.761 -0.161 RESID 42 (Q): N 125.710 125.710 125.841 -0.131 RESID 42 (Q): HA 4.150 4.150 4.302 -0.152 RESID 42 (Q): CA 54.000 54.000 53.891 0.109 RESID 42 (Q): CB 29.920 29.920 31.112 -1.192 RESID 42 (Q): H 9.100 9.100 8.642 0.458 RESID 43 (E): N 126.630 126.630 125.451 1.179 RESID 43 (E): HA 4.310 4.310 4.518 -0.208 RESID 43 (E): CA 54.320 54.320 55.746 -1.426 RESID 43 (E): CB 30.850 30.850 30.330 0.520 RESID 43 (E): H 8.780 8.780 8.166 0.614 RESID 44 (G): N 116.100 116.100 113.503 2.597 RESID 44 (G): CA 47.090 47.090 45.241 1.849 RESID 44 (G): H 8.990 8.990 7.977 1.013 RESID 45 (N): N 123.630 123.630 121.075 2.555 RESID 45 (N): HA 4.750 4.750 4.639 0.111 RESID 45 (N): CA 52.670 52.670 53.033 -0.363 RESID 45 (N): CB 38.590 38.590 39.643 -1.053 RESID 45 (N): H 8.740 8.740 8.722 0.018 RESID 46 (K): N 119.030 119.030 120.337 -1.307 RESID 46 (K): HA 4.850 4.850 4.971 -0.121 RESID 46 (K): CA 54.960 54.960 55.121 -0.161 RESID 46 (K): CB 34.080 34.080 35.242 -1.162 RESID 46 (K): H 7.840 7.840 7.313 0.527 RESID 47 (F): N 125.000 125.000 125.415 -0.415 RESID 47 (F): HA 4.660 4.660 5.021 -0.361 RESID 47 (F): CA 55.930 55.930 56.290 -0.360 RESID 47 (F): CB 42.540 42.540 44.056 -1.516 RESID 47 (F): H 9.120 9.120 9.130 -0.010 RESID 48 (T): N 113.720 113.720 122.862 -9.142 RESID 48 (T): HA 4.730 4.730 5.394 -0.664 RESID 48 (T): CA 61.700 61.700 61.676 0.024 RESID 48 (T): CB 69.690 69.690 70.553 -0.863 RESID 48 (T): H 8.330 8.330 8.946 -0.616 RESID 49 (V): N 126.120 126.120 122.706 3.414 RESID 49 (V): HA 4.680 4.680 5.328 -0.648 RESID 49 (V): CA 60.930 60.930 58.668 2.262 RESID 49 (V): CB 34.310 34.310 34.126 0.185 RESID 49 (V): H 9.590 9.590 8.820 0.770 RESID 50 (K): N 125.610 125.610 124.685 0.925 RESID 50 (K): HA 4.860 4.860 4.672 0.188 RESID 50 (K): CA 55.140 55.140 55.243 -0.103 RESID 50 (K): CB 32.410 32.410 34.373 -1.963 RESID 50 (K): H 9.130 9.130 8.202 0.928 RESID 51 (E): N 128.610 128.610 127.766 0.844 RESID 51 (E): HA 4.890 4.890 5.566 -0.676 RESID 51 (E): CA 55.130 55.130 54.869 0.261 RESID 51 (E): CB 31.680 31.680 32.274 -0.594 RESID 51 (E): H 9.040 9.040 8.381 0.659 RESID 52 (S): N 120.190 120.190 122.354 -2.164 RESID 52 (S): HA 5.480 5.480 4.863 0.617 RESID 52 (S): CA 56.040 56.040 57.534 -1.494 RESID 52 (S): CB 64.850 64.850 64.689 0.161 RESID 52 (S): H 8.980 8.980 8.281 0.699 RESID 53 (S): N 119.490 119.490 120.625 -1.135 RESID 53 (S): HA 4.930 4.930 4.927 0.003 RESID 53 (S): CA 56.570 56.570 56.362 0.208 RESID 53 (S): CB 68.030 68.030 65.215 2.815 RESID 53 (S): H 9.110 9.110 8.829 0.281 RESID 54 (A): N 117.940 117.940 124.780 -6.840 RESID 54 (A): HA 4.010 4.010 4.114 -0.104 RESID 54 (A): CA 53.400 53.400 55.112 -1.712 RESID 54 (A): CB 18.670 18.670 18.769 -0.099 RESID 54 (A): H 9.160 9.160 8.651 0.509 RESID 55 (F): N 109.930 109.930 114.353 -4.423 RESID 55 (F): HA 4.400 4.400 4.631 -0.231 RESID 55 (F): CA 59.280 59.280 56.783 2.497 RESID 55 (F): CB 40.640 40.640 39.056 1.584 RESID 55 (F): H 8.090 8.090 7.627 0.463 RESID 56 (R): N 110.650 110.650 116.649 -5.999 RESID 56 (R): HA 4.620 4.620 4.402 0.218 RESID 56 (R): CA 55.290 55.290 55.139 0.151 RESID 56 (R): CB 30.110 30.110 32.464 -2.354 RESID 56 (R): H 7.410 7.410 7.081 0.329 RESID 57 (N): N 116.560 116.560 119.947 -3.387 RESID 57 (N): HA 5.880 5.880 5.476 0.404 RESID 57 (N): CA 52.510 52.510 53.081 -0.571 RESID 57 (N): CB 40.590 40.590 40.769 -0.179 RESID 57 (N): H 8.400 8.400 8.518 -0.118 RESID 58 (I): N 115.310 115.310 119.877 -4.567 RESID 58 (I): HA 4.840 4.840 4.744 0.096 RESID 58 (I): CA 59.420 59.420 59.669 -0.249 RESID 58 (I): CB 43.320 43.320 42.396 0.924 RESID 58 (I): H 8.930 8.930 8.321 0.609 RESID 59 (E): N 121.660 121.660 121.042 0.618 RESID 59 (E): HA 5.270 5.270 4.887 0.383 RESID 59 (E): CA 54.740 54.740 55.220 -0.480 RESID 59 (E): CB 32.490 32.490 32.185 0.305 RESID 59 (E): H 8.520 8.520 8.414 0.106 RESID 60 (V): N 126.240 126.240 125.893 0.347 RESID 60 (V): HA 4.380 4.380 4.575 -0.195 RESID 60 (V): CA 60.910 60.910 60.608 0.302 RESID 60 (V): CB 34.970 34.970 34.910 0.060 RESID 60 (V): H 9.410 9.410 8.990 0.420 RESID 61 (V): N 123.830 123.830 123.721 0.109 RESID 61 (V): HA 5.080 5.080 5.432 -0.352 RESID 61 (V): CA 59.630 59.630 59.432 0.198 RESID 61 (V): CB 34.130 34.130 34.808 -0.678 RESID 61 (V): H 8.150 8.150 8.349 -0.199 RESID 62 (F): N 120.290 120.290 124.266 -3.976 RESID 62 (F): HA 4.810 4.810 4.748 0.062 RESID 62 (F): CA 54.990 54.990 56.097 -1.107 RESID 62 (F): CB 41.030 41.030 42.184 -1.154 RESID 62 (F): H 8.460 8.460 9.050 -0.590 RESID 63 (E): N 118.730 118.730 120.254 -1.524 RESID 63 (E): HA 5.280 5.280 4.540 0.740 RESID 63 (E): CA 52.970 52.970 54.403 -1.433 RESID 63 (E): CB 32.210 32.210 33.395 -1.185 RESID 63 (E): H 9.550 9.550 8.605 0.945 RESID 64 (L): N 123.330 123.330 126.087 -2.757 RESID 64 (L): HA 4.440 4.440 4.297 0.143 RESID 64 (L): CA 56.010 56.010 56.386 -0.376 RESID 64 (L): CB 41.010 41.010 41.106 -0.097 RESID 64 (L): H 8.820 8.820 8.114 0.706 RESID 65 (G): N 107.110 107.110 112.231 -5.121 RESID 65 (G): CA 45.720 45.720 44.946 0.774 RESID 65 (G): H 9.290 9.290 8.567 0.723 RESID 66 (V): N 120.770 120.770 121.377 -0.607 RESID 66 (V): HA 4.310 4.310 4.245 0.065 RESID 66 (V): CA 61.880 61.880 60.947 0.933 RESID 66 (V): CB 32.490 32.490 32.663 -0.173 RESID 66 (V): H 7.930 7.930 7.990 -0.060 RESID 67 (T): N 128.110 128.110 123.007 5.103 RESID 67 (T): HA 4.260 4.260 4.766 -0.506 RESID 67 (T): CA 63.800 63.800 63.079 0.721 RESID 67 (T): CB 68.540 68.540 69.322 -0.782 RESID 67 (T): H 8.740 8.740 8.382 0.358 RESID 68 (F): N 124.070 124.070 125.546 -1.476 RESID 68 (F): HA 5.060 5.060 4.921 0.139 RESID 68 (F): CA 55.500 55.500 55.490 0.009 RESID 68 (F): CB 41.700 41.700 41.638 0.062 RESID 68 (F): H 9.510 9.510 8.237 1.273 RESID 69 (N): N 114.950 114.950 119.495 -4.545 RESID 69 (N): HA 5.590 5.590 4.805 0.785 RESID 69 (N): CA 51.210 51.210 52.285 -1.075 RESID 69 (N): CB 40.310 40.310 39.696 0.614 RESID 69 (N): H 8.380 8.380 8.415 -0.035 RESID 70 (Y): N 121.350 121.350 128.334 -6.984 RESID 70 (Y): HA 4.580 4.580 4.735 -0.155 RESID 70 (Y): CA 57.050 57.050 57.032 0.018 RESID 70 (Y): CB 42.920 42.920 41.920 1.000 RESID 70 (Y): H 8.840 8.840 8.956 -0.116 RESID 71 (N): N 122.380 122.380 122.700 -0.320 RESID 71 (N): HA 5.300 5.300 5.332 -0.032 RESID 71 (N): CA 50.690 50.690 52.245 -1.555 RESID 71 (N): CB 39.710 39.710 41.451 -1.741 RESID 71 (N): H 7.700 7.700 8.043 -0.343 RESID 72 (L): N 119.670 119.670 121.350 -1.680 RESID 72 (L): HA 3.920 3.920 4.526 -0.606 RESID 72 (L): CA 53.870 53.870 53.665 0.205 RESID 72 (L): CB 42.430 42.430 43.149 -0.719 RESID 72 (L): H 8.940 8.940 8.587 0.353 RESID 73 (A): N 119.960 119.960 120.826 -0.866 RESID 73 (A): HA 3.650 3.650 4.428 -0.778 RESID 73 (A): CA 53.880 53.880 53.237 0.643 RESID 73 (A): CB 17.180 17.180 18.865 -1.685 RESID 73 (A): H 8.990 8.990 8.402 0.588 RESID 74 (D): N 111.540 111.540 116.465 -4.925 RESID 74 (D): HA 4.260 4.260 4.635 -0.375 RESID 74 (D): CA 52.380 52.380 53.430 -1.050 RESID 74 (D): CB 39.780 39.780 40.286 -0.506 RESID 74 (D): H 7.020 7.020 8.006 -0.986 RESID 75 (G): N 107.000 107.000 108.455 -1.455 RESID 75 (G): CA 44.450 44.450 45.002 -0.552 RESID 75 (G): H 7.840 7.840 7.995 -0.155 RESID 76 (T): N 117.960 117.960 118.564 -0.604 RESID 76 (T): HA 3.650 3.650 4.309 -0.659 RESID 76 (T): CA 64.550 64.550 63.965 0.585 RESID 76 (T): CB 67.610 67.610 69.798 -2.188 RESID 76 (T): H 7.680 7.680 7.812 -0.132 RESID 77 (E): N 128.000 128.000 124.599 3.401 RESID 77 (E): HA 4.560 4.560 5.411 -0.851 RESID 77 (E): CA 56.570 56.570 54.489 2.081 RESID 77 (E): CB 31.150 31.150 33.016 -1.866 RESID 77 (E): H 8.640 8.640 8.460 0.180 RESID 78 (L): N 123.760 123.760 121.010 2.750 RESID 78 (L): HA 5.250 5.250 5.020 0.230 RESID 78 (L): CA 52.490 52.490 52.410 0.080 RESID 78 (L): CB 46.070 46.070 44.689 1.381 RESID 78 (L): H 9.220 9.220 9.050 0.170 RESID 79 (R): N 117.190 117.190 121.903 -4.713 RESID 79 (R): HA 5.320 5.320 4.892 0.428 RESID 79 (R): CA 54.120 54.120 55.273 -1.153 RESID 79 (R): CB 33.520 33.520 31.218 2.302 RESID 79 (R): H 8.410 8.410 8.144 0.266 RESID 80 (G): N 113.350 113.350 113.214 0.136 RESID 80 (G): CA 46.620 46.620 44.887 1.733 RESID 80 (G): H 8.820 8.820 7.922 0.898 RESID 81 (T): N 104.250 104.250 110.843 -6.593 RESID 81 (T): HA 4.510 4.510 4.748 -0.238 RESID 81 (T): CA 58.690 58.690 61.479 -2.789 RESID 81 (T): CB 72.560 72.560 71.002 1.558 RESID 81 (T): H 6.710 6.710 7.987 -1.277 RESID 82 (W): N 118.870 118.870 121.010 -2.140 RESID 82 (W): HA 5.270 5.270 5.565 -0.295 RESID 82 (W): CA 55.490 55.490 56.222 -0.732 RESID 82 (W): CB 33.880 33.880 33.037 0.843 RESID 82 (W): H 9.080 9.080 8.988 0.092 RESID 83 (S): N 113.700 113.700 116.140 -2.440 RESID 83 (S): HA 4.700 4.700 4.880 -0.180 RESID 83 (S): CA 57.220 57.220 57.657 -0.438 RESID 83 (S): CB 65.420 65.420 65.305 0.115 RESID 83 (S): H 9.010 9.010 9.469 -0.459 RESID 84 (L): N 124.080 124.080 127.864 -3.784 RESID 84 (L): HA 5.120 5.120 5.059 0.061 RESID 84 (L): CA 54.090 54.090 55.091 -1.001 RESID 84 (L): CB 44.690 44.690 43.471 1.219 RESID 84 (L): H 8.900 8.900 8.779 0.121 RESID 85 (E): N 126.190 126.190 125.724 0.466 RESID 85 (E): HA 4.540 4.540 4.704 -0.164 RESID 85 (E): CA 54.770 54.770 55.442 -0.672 RESID 85 (E): CB 30.930 30.930 32.606 -1.676 RESID 85 (E): H 8.920 8.920 9.120 -0.200 RESID 86 (G): N 115.800 115.800 115.219 0.581 RESID 86 (G): CA 47.380 47.380 47.134 0.246 RESID 86 (G): H 9.010 9.010 8.891 0.119 RESID 87 (N): N 121.240 121.240 122.362 -1.122 RESID 87 (N): HA 4.760 4.760 4.921 -0.161 RESID 87 (N): CA 52.420 52.420 52.937 -0.517 RESID 87 (N): CB 38.530 38.530 40.672 -2.142 RESID 87 (N): H 8.710 8.710 8.679 0.031 RESID 88 (K): N 116.790 116.790 120.432 -3.642 RESID 88 (K): HA 4.920 4.920 4.682 0.238 RESID 88 (K): CA 55.180 55.180 55.498 -0.318 RESID 88 (K): CB 35.580 35.580 36.922 -1.342 RESID 88 (K): H 7.950 7.950 8.110 -0.160 RESID 89 (L): N 121.450 121.450 124.425 -2.975 RESID 89 (L): HA 4.920 4.920 4.591 0.329 RESID 89 (L): CA 52.930 52.930 54.428 -1.498 RESID 89 (L): CB 43.690 43.690 43.987 -0.297 RESID 89 (L): H 8.420 8.420 8.880 -0.460 RESID 90 (I): N 123.300 123.300 125.269 -1.969 RESID 90 (I): HA 4.590 4.590 4.283 0.307 RESID 90 (I): CA 59.410 59.410 58.383 1.026 RESID 90 (I): CB 38.110 38.110 37.625 0.485 RESID 90 (I): H 9.560 9.560 8.853 0.707 RESID 91 (G): N 120.120 120.120 115.136 4.984 RESID 91 (G): CA 44.470 44.470 42.938 1.532 RESID 91 (G): H 9.740 9.740 8.554 1.186 RESID 92 (K): N 126.120 126.120 126.324 -0.204 RESID 92 (K): HA 4.680 4.680 5.275 -0.595 RESID 92 (K): CA 55.060 55.060 54.749 0.311 RESID 92 (K): CB 33.350 33.350 36.754 -3.404 RESID 92 (K): H 7.720 7.720 8.529 -0.809 RESID 93 (F): N 120.950 120.950 122.142 -1.192 RESID 93 (F): HA 4.990 4.990 4.983 0.007 RESID 93 (F): CA 55.450 55.450 56.703 -1.253 RESID 93 (F): CB 43.650 43.650 43.744 -0.094 RESID 93 (F): H 8.290 8.290 8.248 0.042 RESID 94 (K): N 118.490 118.490 120.206 -1.716 RESID 94 (K): HA 4.980 4.980 5.437 -0.457 RESID 94 (K): CA 54.660 54.660 54.520 0.140 RESID 94 (K): CB 36.030 36.030 36.435 -0.405 RESID 94 (K): H 8.770 8.770 8.158 0.612 RESID 95 (R): N 121.240 121.240 123.264 -2.024 RESID 95 (R): HA 4.710 4.710 4.271 0.439 RESID 95 (R): CA 55.870 55.870 57.179 -1.309 RESID 95 (R): CB 31.260 31.260 30.956 0.304 RESID 95 (R): H 8.660 8.660 8.347 0.313 RESID 96 (T): N 115.940 115.940 117.176 -1.236 RESID 96 (T): HA 4.000 4.000 4.221 -0.221 RESID 96 (T): CA 63.560 63.560 63.940 -0.380 RESID 96 (T): CB 67.770 67.770 68.552 -0.782 RESID 96 (T): H 8.430 8.430 8.877 -0.447 RESID 97 (D): N 119.670 119.670 121.759 -2.089 RESID 97 (D): HA 4.230 4.230 4.643 -0.413 RESID 97 (D): CA 55.520 55.520 55.924 -0.404 RESID 97 (D): CB 38.360 38.360 41.086 -2.726 RESID 97 (D): H 9.000 9.000 8.395 0.605 RESID 98 (N): N 114.990 114.990 115.570 -0.580 RESID 98 (N): HA 4.680 4.680 4.851 -0.171 RESID 98 (N): CA 51.220 51.220 53.035 -1.815 RESID 98 (N): CB 38.980 38.980 39.910 -0.930 RESID 98 (N): H 8.580 8.580 8.370 0.210 RESID 99 (G): N 106.800 106.800 108.955 -2.155 RESID 99 (G): CA 45.880 45.880 45.022 0.858 RESID 99 (G): H 7.730 7.730 7.912 -0.182 RESID 100 (N): N 117.650 117.650 118.653 -1.003 RESID 100 (N): HA 4.630 4.630 4.511 0.119 RESID 100 (N): CA 52.450 52.450 53.101 -0.651 RESID 100 (N): CB 38.950 38.950 38.682 0.268 RESID 100 (N): H 8.380 8.380 8.315 0.065 RESID 101 (E): N 118.040 118.040 124.430 -6.390 RESID 101 (E): HA 4.690 4.690 4.320 0.370 RESID 101 (E): CA 56.420 56.420 55.947 0.473 RESID 101 (E): CB 31.470 31.470 29.930 1.540 RESID 101 (E): H 8.650 8.650 8.521 0.129 RESID 102 (L): N 123.950 123.950 128.320 -4.370 RESID 102 (L): HA 5.080 5.080 5.078 0.002 RESID 102 (L): CA 54.980 54.980 53.758 1.222 RESID 102 (L): CB 45.410 45.410 45.746 -0.336 RESID 102 (L): H 8.880 8.880 8.455 0.425 RESID 103 (N): N 121.950 121.950 123.208 -1.258 RESID 103 (N): HA 5.580 5.580 5.462 0.118 RESID 103 (N): CA 51.680 51.680 52.310 -0.630 RESID 103 (N): CB 41.720 41.720 41.632 0.088 RESID 103 (N): H 8.440 8.440 8.628 -0.188 RESID 104 (T): N 115.340 115.340 118.321 -2.981 RESID 104 (T): HA 5.560 5.560 5.360 0.200 RESID 104 (T): CA 57.860 57.860 60.430 -2.570 RESID 104 (T): CB 69.970 69.970 70.428 -0.458 RESID 104 (T): H 8.990 8.990 8.917 0.073 RESID 105 (V): N 125.550 125.550 127.718 -2.168 RESID 105 (V): HA 5.340 5.340 4.984 0.356 RESID 105 (V): CA 60.350 60.350 60.374 -0.024 RESID 105 (V): CB 36.330 36.330 34.357 1.973 RESID 105 (V): H 8.080 8.080 8.880 -0.800 RESID 106 (R): N 123.070 123.070 125.079 -2.009 RESID 106 (R): HA 5.010 5.010 4.960 0.050 RESID 106 (R): CA 54.550 54.550 54.788 -0.238 RESID 106 (R): CB 34.020 34.020 32.347 1.673 RESID 106 (R): H 9.420 9.420 8.300 1.120 RESID 107 (E): N 118.990 118.990 124.300 -5.310 RESID 107 (E): HA 4.850 4.850 4.814 0.036 RESID 107 (E): CA 54.070 54.070 54.813 -0.743 RESID 107 (E): CB 33.990 33.990 34.644 -0.654 RESID 107 (E): H 8.530 8.530 8.217 0.313 RESID 108 (I): N 122.850 122.850 121.227 1.623 RESID 108 (I): HA 4.740 4.740 4.488 0.252 RESID 108 (I): CA 58.550 58.550 59.806 -1.256 RESID 108 (I): CB 36.080 36.080 40.839 -4.759 RESID 108 (I): H 8.790 8.790 8.380 0.410 RESID 109 (I): N 128.170 128.170 124.951 3.219 RESID 109 (I): HA 4.170 4.170 4.632 -0.462 RESID 109 (I): CA 60.390 60.390 59.029 1.361 RESID 109 (I): CB 38.780 38.780 39.120 -0.341 RESID 109 (I): H 8.830 8.830 8.369 0.461 RESID 110 (G): N 117.990 117.990 114.668 3.322 RESID 110 (G): CA 47.160 47.160 47.126 0.034 RESID 110 (G): H 9.070 9.070 8.748 0.322 RESID 111 (D): N 122.420 122.420 125.444 -3.024 RESID 111 (D): HA 4.690 4.690 4.971 -0.281 RESID 111 (D): CA 53.830 53.830 53.868 -0.038 RESID 111 (D): CB 41.200 41.200 41.874 -0.674 RESID 111 (D): H 8.680 8.680 8.486 0.194 RESID 112 (E): N 116.940 116.940 117.970 -1.030 RESID 112 (E): HA 5.060 5.060 5.042 0.018 RESID 112 (E): CA 54.960 54.960 55.159 -0.199 RESID 112 (E): CB 32.750 32.750 32.955 -0.205 RESID 112 (E): H 7.880 7.880 8.443 -0.563 RESID 113 (L): N 122.220 122.220 123.804 -1.584 RESID 113 (L): HA 4.300 4.300 4.248 0.052 RESID 113 (L): CA 53.740 53.740 54.276 -0.536 RESID 113 (L): CB 41.550 41.550 43.718 -2.168 RESID 113 (L): H 7.820 7.820 7.989 -0.170 RESID 114 (V): N 126.870 126.870 117.993 8.877 RESID 114 (V): HA 4.440 4.440 4.842 -0.402 RESID 114 (V): CA 61.630 61.630 59.208 2.422 RESID 114 (V): CB 32.880 32.880 35.449 -2.569 RESID 114 (V): H 9.260 9.260 8.332 0.928 RESID 115 (Q): N 128.730 128.730 123.708 5.022 RESID 115 (Q): HA 5.710 5.710 5.027 0.683 RESID 115 (Q): CA 52.880 52.880 54.807 -1.927 RESID 115 (Q): CB 29.350 29.350 32.542 -3.192 RESID 115 (Q): H 9.330 9.330 8.210 1.120 RESID 116 (T): N 119.280 119.280 123.189 -3.909 RESID 116 (T): HA 4.860 4.860 4.855 0.005 RESID 116 (T): CA 60.640 60.640 62.172 -1.532 RESID 116 (T): CB 69.900 69.900 69.605 0.295 RESID 116 (T): H 8.730 8.730 8.424 0.306 RESID 117 (Y): N 125.080 125.080 125.741 -0.661 RESID 117 (Y): HA 5.130 5.130 5.345 -0.215 RESID 117 (Y): CA 54.280 54.280 56.086 -1.806 RESID 117 (Y): CB 42.420 42.420 41.336 1.084 RESID 117 (Y): H 9.340 9.340 9.555 -0.215 RESID 118 (V): N 118.870 118.870 120.931 -2.061 RESID 118 (V): HA 5.270 5.270 5.113 0.157 RESID 118 (V): CA 61.600 61.600 60.769 0.831 RESID 118 (V): CB 34.520 34.520 33.603 0.917 RESID 118 (V): H 9.110 9.110 9.382 -0.272 RESID 119 (Y): N 126.230 126.230 128.779 -2.549 RESID 119 (Y): HA 4.820 4.820 4.954 -0.134 RESID 119 (Y): CA 57.640 57.640 56.658 0.982 RESID 119 (Y): CB 43.290 43.290 41.120 2.170 RESID 119 (Y): H 9.000 9.000 9.301 -0.301 RESID 120 (E): N 124.300 124.300 127.179 -2.879 RESID 120 (E): HA 3.330 3.330 3.697 -0.367 RESID 120 (E): CA 55.590 55.590 57.015 -1.425 RESID 120 (E): CB 28.430 28.430 27.019 1.411 RESID 120 (E): H 9.490 9.490 9.189 0.301 RESID 121 (G): N 100.550 100.550 102.988 -2.438 RESID 121 (G): CA 45.060 45.060 45.026 0.034 RESID 121 (G): H 8.320 8.320 8.551 -0.231 RESID 122 (V): N 122.020 122.020 124.376 -2.356 RESID 122 (V): HA 4.130 4.130 3.986 0.144 RESID 122 (V): CA 62.200 62.200 62.522 -0.322 RESID 122 (V): CB 32.490 32.490 31.333 1.157 RESID 122 (V): H 8.280 8.280 7.578 0.702 RESID 123 (E): N 125.550 125.550 130.039 -4.489 RESID 123 (E): HA 5.670 5.670 4.983 0.687 RESID 123 (E): CA 53.570 53.570 54.978 -1.408 RESID 123 (E): CB 32.600 32.600 30.686 1.914 RESID 123 (E): H 8.580 8.580 8.579 0.001 RESID 124 (A): N 124.610 124.610 129.442 -4.832 RESID 124 (A): HA 5.030 5.030 5.184 -0.154 RESID 124 (A): CA 50.150 50.150 50.594 -0.444 RESID 124 (A): CB 23.570 23.570 22.678 0.892 RESID 124 (A): H 9.170 9.170 9.128 0.042 RESID 125 (K): N 114.180 114.180 119.274 -5.094 RESID 125 (K): HA 5.400 5.400 5.332 0.068 RESID 125 (K): CA 54.350 54.350 54.524 -0.174 RESID 125 (K): CB 37.640 37.640 35.953 1.687 RESID 125 (K): H 8.550 8.550 8.855 -0.305 RESID 126 (R): N 117.910 117.910 122.166 -4.256 RESID 126 (R): HA 4.680 4.680 4.519 0.161 RESID 126 (R): CA 56.600 56.600 54.891 1.709 RESID 126 (R): CB 33.400 33.400 32.173 1.227 RESID 126 (R): H 9.050 9.050 8.066 0.984 RESID 127 (I): N 121.400 121.400 126.167 -4.767 RESID 127 (I): HA 4.920 4.920 4.262 0.658 RESID 127 (I): CA 60.960 60.960 60.226 0.734 RESID 127 (I): CB 39.800 39.800 38.531 1.269 RESID 127 (I): H 8.650 8.650 8.200 0.450 RESID 128 (F): N 125.030 125.030 128.012 -2.982 RESID 128 (F): HA 5.170 5.170 5.000 0.170 RESID 128 (F): CA 55.610 55.610 56.343 -0.733 RESID 128 (F): CB 42.680 42.680 40.142 2.538 RESID 128 (F): H 10.010 10.010 8.347 1.663 RESID 129 (K): N 117.030 117.030 122.620 -5.590 RESID 129 (K): HA 5.250 5.250 4.957 0.293 RESID 129 (K): CA 54.170 54.170 54.419 -0.249 RESID 129 (K): CB 36.400 36.400 35.945 0.455 RESID 129 (K): H 8.810 8.810 8.869 -0.059 RESID 130 (K): N 121.620 121.620 125.077 -3.457 RESID 130 (K): HA 4.110 4.110 4.148 -0.038 RESID 130 (K): CA 56.870 56.870 57.806 -0.936 RESID 130 (K): CB 32.660 32.660 31.828 0.832 RESID 130 (K): H 9.030 9.030 9.068 -0.038 N HA C CA CB H RESID -3 (V): 3.685 -0.206 ----- -0.171 -1.892 -0.680 RESID -2 (G): 2.178 ----- ----- 0.514 ----- -0.300 RESID -1 (T): -2.578 0.002 ----- -0.283 0.144 -0.285 RESID 0 (Q): -4.979 -0.145 ----- -0.839 -0.973 -0.090 RESID 1 (A): -1.711 -0.429 ----- 1.200 -0.013 -0.254 RESID 2 (F): -8.225 -0.303 ----- -1.073 -0.153 0.067 RESID 3 (D): -2.136 -0.117 ----- -0.935 -0.376 -1.028 RESID 4 (S): 2.228 -0.488 ----- 1.778 -1.392 -0.430 RESID 5 (T): -3.735 0.195 ----- 0.501 -0.591 -0.078 RESID 6 (W): -0.872 -0.027 ----- 0.049 0.798 0.085 RESID 7 (K): -0.803 0.456 ----- -0.087 -0.843 0.605 RESID 8 (V): 1.527 -0.689 ----- -0.831 -0.342 0.421 RESID 9 (D): -2.799 -0.046 ----- 0.273 3.268 1.239 RESID 10 (R): -5.188 0.131 ----- -0.535 -0.848 -0.052 RESID 11 (S): -3.368 0.200 ----- -0.382 -0.657 0.190 RESID 12 (E): 1.056 0.022 ----- -1.208 -0.759 0.615 RESID 13 (N): -0.522 0.166 ----- -0.484 1.247 0.190 RESID 14 (Y): -0.966 0.284 ----- -2.555 1.248 -0.416 RESID 15 (D): 1.250 -0.242 ----- 0.614 0.953 -0.187 RESID 16 (K): -2.925 -0.323 ----- -0.381 -0.886 0.446 RESID 17 (F): -0.535 -0.135 ----- -0.109 1.599 0.164 RESID 18 (M): -0.747 -0.509 ----- 0.669 1.929 0.706 RESID 19 (E): -0.509 -0.144 ----- 0.428 0.307 0.736 RESID 20 (K): 2.321 -0.037 ----- -1.667 -0.680 -0.380 RESID 21 (M): -2.066 -0.688 ----- -1.417 -0.398 -0.040 RESID 22 (G): -0.675 ----- ----- 0.297 ----- 0.066 RESID 23 (V): -0.655 -0.278 ----- -0.997 -0.516 0.034 RESID 24 (N): 3.481 -0.229 ----- 0.316 -0.265 0.562 RESID 25 (I): -1.573 -0.136 ----- 0.116 0.251 -0.081 RESID 26 (V): 1.158 -0.165 ----- -0.108 0.277 -0.249 RESID 27 (K): -2.904 0.022 ----- -0.367 0.946 -0.558 RESID 28 (R): -0.481 -0.424 ----- 1.008 0.322 0.169 RESID 29 (K): -2.146 -0.238 ----- -0.756 -0.736 0.376 RESID 30 (L): 1.954 -0.456 ----- -0.394 0.597 -0.300 RESID 31 (A): -0.964 -0.276 ----- -0.210 0.674 0.734 RESID 32 (A): -5.061 0.107 ----- -0.290 -1.310 -0.098 RESID 33 (H): -0.602 0.212 ----- -2.287 -1.469 -0.089 RESID 34 (D): -3.351 -0.630 ----- -0.780 -1.076 -1.143 RESID 35 (N): 0.468 -0.119 ----- -0.422 0.023 0.434 RESID 36 (L): -4.115 -0.078 ----- 0.842 -0.223 -1.142 RESID 37 (K): -1.180 1.045 ----- -1.057 1.652 1.360 RESID 38 (L): -6.452 0.147 ----- -1.502 0.545 0.551 RESID 39 (T): -0.903 0.127 ----- 0.689 -0.912 0.928 RESID 40 (I): 1.171 0.225 ----- 1.103 0.832 -0.760 RESID 41 (T): -0.351 -0.481 ----- -0.757 0.448 -0.161 RESID 42 (Q): -0.131 -0.152 ----- 0.109 -1.192 0.458 RESID 43 (E): 1.179 -0.208 ----- -1.426 0.520 0.614 RESID 44 (G): 2.597 ----- ----- 1.849 ----- 1.013 RESID 45 (N): 2.555 0.111 ----- -0.363 -1.053 0.018 RESID 46 (K): -1.307 -0.121 ----- -0.161 -1.162 0.527 RESID 47 (F): -0.415 -0.361 ----- -0.360 -1.516 -0.010 RESID 48 (T): -9.142 -0.664 ----- 0.024 -0.863 -0.616 RESID 49 (V): 3.414 -0.648 ----- 2.262 0.185 0.770 RESID 50 (K): 0.925 0.188 ----- -0.103 -1.963 0.928 RESID 51 (E): 0.844 -0.676 ----- 0.261 -0.594 0.659 RESID 52 (S): -2.164 0.617 ----- -1.494 0.161 0.699 RESID 53 (S): -1.135 0.003 ----- 0.208 2.815 0.281 RESID 54 (A): -6.840 -0.104 ----- -1.712 -0.099 0.509 RESID 55 (F): -4.423 -0.231 ----- 2.497 1.584 0.463 RESID 56 (R): -5.999 0.218 ----- 0.151 -2.354 0.329 RESID 57 (N): -3.387 0.404 ----- -0.571 -0.179 -0.118 RESID 58 (I): -4.567 0.096 ----- -0.249 0.924 0.609 RESID 59 (E): 0.618 0.383 ----- -0.480 0.305 0.106 RESID 60 (V): 0.347 -0.195 ----- 0.302 0.060 0.420 RESID 61 (V): 0.109 -0.352 ----- 0.198 -0.678 -0.199 RESID 62 (F): -3.976 0.062 ----- -1.107 -1.154 -0.590 RESID 63 (E): -1.524 0.740 ----- -1.433 -1.185 0.945 RESID 64 (L): -2.757 0.143 ----- -0.376 -0.097 0.706 RESID 65 (G): -5.121 ----- ----- 0.774 ----- 0.723 RESID 66 (V): -0.607 0.065 ----- 0.933 -0.173 -0.060 RESID 67 (T): 5.103 -0.506 ----- 0.721 -0.782 0.358 RESID 68 (F): -1.476 0.139 ----- 0.009 0.062 1.273 RESID 69 (N): -4.545 0.785 ----- -1.075 0.614 -0.035 RESID 70 (Y): -6.984 -0.155 ----- 0.018 1.000 -0.116 RESID 71 (N): -0.320 -0.032 ----- -1.555 -1.741 -0.343 RESID 72 (L): -1.680 -0.606 ----- 0.205 -0.719 0.353 RESID 73 (A): -0.866 -0.778 ----- 0.643 -1.685 0.588 RESID 74 (D): -4.925 -0.375 ----- -1.050 -0.506 -0.986 RESID 75 (G): -1.455 ----- ----- -0.552 ----- -0.155 RESID 76 (T): -0.604 -0.659 ----- 0.585 -2.188 -0.132 RESID 77 (E): 3.401 -0.851 ----- 2.081 -1.866 0.180 RESID 78 (L): 2.750 0.230 ----- 0.080 1.381 0.170 RESID 79 (R): -4.713 0.428 ----- -1.153 2.302 0.266 RESID 80 (G): 0.136 ----- ----- 1.733 ----- 0.898 RESID 81 (T): -6.593 -0.238 ----- -2.789 1.558 -1.277 RESID 82 (W): -2.140 -0.295 ----- -0.732 0.843 0.092 RESID 83 (S): -2.440 -0.180 ----- -0.438 0.115 -0.459 RESID 84 (L): -3.784 0.061 ----- -1.001 1.219 0.121 RESID 85 (E): 0.466 -0.164 ----- -0.672 -1.676 -0.200 RESID 86 (G): 0.581 ----- ----- 0.246 ----- 0.119 RESID 87 (N): -1.122 -0.161 ----- -0.517 -2.142 0.031 RESID 88 (K): -3.642 0.238 ----- -0.318 -1.342 -0.160 RESID 89 (L): -2.975 0.329 ----- -1.498 -0.297 -0.460 RESID 90 (I): -1.969 0.307 ----- 1.026 0.485 0.707 RESID 91 (G): 4.984 ----- ----- 1.532 ----- 1.186 RESID 92 (K): -0.204 -0.595 ----- 0.311 -3.404 -0.809 RESID 93 (F): -1.192 0.007 ----- -1.253 -0.094 0.042 RESID 94 (K): -1.716 -0.457 ----- 0.140 -0.405 0.612 RESID 95 (R): -2.024 0.439 ----- -1.309 0.304 0.313 RESID 96 (T): -1.236 -0.221 ----- -0.380 -0.782 -0.447 RESID 97 (D): -2.089 -0.413 ----- -0.404 -2.726 0.605 RESID 98 (N): -0.580 -0.171 ----- -1.815 -0.930 0.210 RESID 99 (G): -2.155 ----- ----- 0.858 ----- -0.182 RESID 100 (N): -1.003 0.119 ----- -0.651 0.268 0.065 RESID 101 (E): -6.390 0.370 ----- 0.473 1.540 0.129 RESID 102 (L): -4.370 0.002 ----- 1.222 -0.336 0.425 RESID 103 (N): -1.258 0.118 ----- -0.630 0.088 -0.188 RESID 104 (T): -2.981 0.200 ----- -2.570 -0.458 0.073 RESID 105 (V): -2.168 0.356 ----- -0.024 1.973 -0.800 RESID 106 (R): -2.009 0.050 ----- -0.238 1.673 1.120 RESID 107 (E): -5.310 0.036 ----- -0.743 -0.654 0.313 RESID 108 (I): 1.623 0.252 ----- -1.256 -4.759 0.410 RESID 109 (I): 3.219 -0.462 ----- 1.361 -0.341 0.461 RESID 110 (G): 3.322 ----- ----- 0.034 ----- 0.322 RESID 111 (D): -3.024 -0.281 ----- -0.038 -0.674 0.194 RESID 112 (E): -1.030 0.018 ----- -0.199 -0.205 -0.563 RESID 113 (L): -1.584 0.052 ----- -0.536 -2.168 -0.170 RESID 114 (V): 8.877 -0.402 ----- 2.422 -2.569 0.928 RESID 115 (Q): 5.022 0.683 ----- -1.927 -3.192 1.120 RESID 116 (T): -3.909 0.005 ----- -1.532 0.295 0.306 RESID 117 (Y): -0.661 -0.215 ----- -1.806 1.084 -0.215 RESID 118 (V): -2.061 0.157 ----- 0.831 0.917 -0.272 RESID 119 (Y): -2.549 -0.134 ----- 0.982 2.170 -0.301 RESID 120 (E): -2.879 -0.367 ----- -1.425 1.411 0.301 RESID 121 (G): -2.438 ----- ----- 0.034 ----- -0.231 RESID 122 (V): -2.356 0.144 ----- -0.322 1.157 0.702 RESID 123 (E): -4.489 0.687 ----- -1.408 1.914 0.001 RESID 124 (A): -4.832 -0.154 ----- -0.444 0.892 0.042 RESID 125 (K): -5.094 0.068 ----- -0.174 1.687 -0.305 RESID 126 (R): -4.256 0.161 ----- 1.709 1.227 0.984 RESID 127 (I): -4.767 0.658 ----- 0.734 1.269 0.450 RESID 128 (F): -2.982 0.170 ----- -0.733 2.538 1.663 RESID 129 (K): -5.590 0.293 ----- -0.249 0.455 -0.059 RESID 130 (K): -3.457 -0.038 ----- -0.936 0.832 -0.038 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 134 Average Difference: 1.507 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 146 Average Difference: 0.043 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 135 Average Difference: 0.210 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 124 Average Difference: 0.121 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 134 Average Difference: -0.151 +/- 0.545 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.078 -0.548 RESID -4 (H): CA 55.270 55.270 54.494 0.776 RESID -4 (H): CB 29.680 29.680 31.733 -2.053 RESID -3 (V): N 120.790 120.790 118.434 2.356 RESID -3 (V): HA 4.030 4.030 4.600 -0.570 RESID -3 (V): CA 61.940 61.940 62.286 -0.346 RESID -3 (V): CB 32.660 32.660 34.339 -1.679 RESID -3 (V): H 8.200 8.200 9.075 -0.875 RESID -2 (G): N 110.930 110.930 113.102 -2.172 RESID -2 (G): CA 44.970 44.970 44.373 0.597 RESID -2 (G): H 8.450 8.450 8.875 -0.425 RESID -1 (T): N 111.340 111.340 114.559 -3.219 RESID -1 (T): HA 4.260 4.260 4.291 -0.031 RESID -1 (T): CA 61.690 61.690 62.497 -0.807 RESID -1 (T): CB 69.110 69.110 69.111 -0.001 RESID -1 (T): H 8.060 8.060 8.131 -0.071 RESID 0 (Q): N 120.380 120.380 125.331 -4.951 RESID 0 (Q): HA 4.240 4.240 4.391 -0.151 RESID 0 (Q): CA 55.610 55.610 56.509 -0.899 RESID 0 (Q): CB 28.290 28.290 29.574 -1.284 RESID 0 (Q): H 8.380 8.380 8.637 -0.257 RESID 1 (A): N 121.240 121.240 122.464 -1.224 RESID 1 (A): HA 3.960 3.960 4.367 -0.407 RESID 1 (A): CA 53.590 53.590 53.029 0.561 RESID 1 (A): CB 18.970 18.970 19.447 -0.477 RESID 1 (A): H 8.200 8.200 8.411 -0.211 RESID 2 (F): N 111.160 111.160 117.906 -6.746 RESID 2 (F): HA 4.370 4.370 4.699 -0.329 RESID 2 (F): CA 59.050 59.050 58.762 0.288 RESID 2 (F): CB 38.980 38.980 39.110 -0.130 RESID 2 (F): H 8.270 8.270 8.288 -0.018 RESID 3 (D): N 117.400 117.400 118.200 -0.800 RESID 3 (D): HA 4.810 4.810 4.976 -0.166 RESID 3 (D): CA 54.350 54.350 54.556 -0.206 RESID 3 (D): CB 39.090 39.090 38.723 0.367 RESID 3 (D): H 7.520 7.520 8.502 -0.982 RESID 4 (S): N 119.700 119.700 116.243 3.457 RESID 4 (S): HA 4.130 4.130 4.683 -0.553 RESID 4 (S): CA 59.050 59.050 57.227 1.823 RESID 4 (S): CB 64.900 64.900 65.590 -0.690 RESID 4 (S): H 8.190 8.190 8.612 -0.422 RESID 5 (T): N 114.600 114.600 118.305 -3.705 RESID 5 (T): HA 5.030 5.030 4.926 0.104 RESID 5 (T): CA 63.030 63.030 62.139 0.891 RESID 5 (T): CB 68.850 68.850 69.049 -0.199 RESID 5 (T): H 8.020 8.020 7.921 0.099 RESID 6 (W): N 127.380 127.380 128.022 -0.642 RESID 6 (W): HA 5.180 5.180 5.328 -0.148 RESID 6 (W): CA 54.830 54.830 54.599 0.231 RESID 6 (W): CB 31.900 31.900 30.769 1.131 RESID 6 (W): H 9.460 9.460 9.104 0.356 RESID 7 (K): N 121.790 121.790 121.408 0.382 RESID 7 (K): HA 5.380 5.380 4.884 0.496 RESID 7 (K): CA 54.160 54.160 54.405 -0.245 RESID 7 (K): CB 35.590 35.590 34.773 0.818 RESID 7 (K): H 9.880 9.880 9.255 0.625 RESID 8 (V): N 126.780 126.780 122.987 3.793 RESID 8 (V): HA 3.250 3.250 3.931 -0.681 RESID 8 (V): CA 64.100 64.100 64.824 -0.724 RESID 8 (V): CB 31.270 31.270 31.533 -0.263 RESID 8 (V): H 8.780 8.780 8.399 0.381 RESID 9 (D): N 126.350 126.350 128.487 -2.137 RESID 9 (D): HA 4.860 4.860 4.865 -0.005 RESID 9 (D): CA 55.110 55.110 55.104 0.006 RESID 9 (D): CB 46.430 46.430 43.159 3.271 RESID 9 (D): H 9.700 9.700 8.847 0.853 RESID 10 (R): N 111.230 111.230 116.069 -4.839 RESID 10 (R): HA 4.670 4.670 4.464 0.206 RESID 10 (R): CA 54.690 54.690 55.388 -0.698 RESID 10 (R): CB 30.910 30.910 31.313 -0.403 RESID 10 (R): H 7.720 7.720 8.032 -0.312 RESID 11 (S): N 111.880 111.880 115.113 -3.233 RESID 11 (S): HA 5.230 5.230 4.917 0.313 RESID 11 (S): CA 56.980 56.980 57.360 -0.380 RESID 11 (S): CB 65.870 65.870 66.442 -0.571 RESID 11 (S): H 8.540 8.540 8.261 0.279 RESID 12 (E): N 121.140 121.140 120.259 0.881 RESID 12 (E): HA 4.660 4.660 4.632 0.028 RESID 12 (E): CA 55.040 55.040 56.330 -1.290 RESID 12 (E): CB 32.660 32.660 33.352 -0.692 RESID 12 (E): H 9.420 9.420 8.819 0.601 RESID 13 (N): N 120.670 120.670 120.243 0.427 RESID 13 (N): HA 4.650 4.650 4.484 0.166 RESID 13 (N): CA 53.830 53.830 54.206 -0.376 RESID 13 (N): CB 39.450 39.450 38.266 1.184 RESID 13 (N): H 9.290 9.290 9.210 0.080 RESID 14 (Y): N 117.970 117.970 119.180 -1.210 RESID 14 (Y): HA 4.400 4.400 4.204 0.196 RESID 14 (Y): CA 58.900 58.900 60.280 -1.380 RESID 14 (Y): CB 39.340 39.340 37.825 1.515 RESID 14 (Y): H 8.290 8.290 8.700 -0.410 RESID 15 (D): N 117.230 117.230 115.827 1.403 RESID 15 (D): HA 4.060 4.060 4.196 -0.136 RESID 15 (D): CA 58.180 58.180 57.800 0.380 RESID 15 (D): CB 40.730 40.730 39.815 0.915 RESID 15 (D): H 8.510 8.510 8.792 -0.282 RESID 16 (K): N 117.610 117.610 119.940 -2.330 RESID 16 (K): HA 3.970 3.970 4.148 -0.178 RESID 16 (K): CA 57.930 57.930 58.082 -0.152 RESID 16 (K): CB 31.300 31.300 32.413 -1.113 RESID 16 (K): H 7.980 7.980 7.490 0.490 RESID 17 (F): N 119.270 119.270 121.118 -1.848 RESID 17 (F): HA 3.910 3.910 4.071 -0.161 RESID 17 (F): CA 61.490 61.490 61.683 -0.193 RESID 17 (F): CB 40.370 40.370 38.925 1.445 RESID 17 (F): H 7.670 7.670 7.633 0.037 RESID 18 (M): N 116.410 116.410 117.035 -0.625 RESID 18 (M): HA 3.180 3.180 3.642 -0.462 RESID 18 (M): CA 60.020 60.020 59.268 0.752 RESID 18 (M): CB 34.520 34.520 32.281 2.240 RESID 18 (M): H 8.170 8.170 8.033 0.137 RESID 19 (E): N 118.730 118.730 119.707 -0.977 RESID 19 (E): HA 3.730 3.730 3.900 -0.170 RESID 19 (E): CA 59.340 59.340 59.370 -0.030 RESID 19 (E): CB 29.320 29.320 29.187 0.133 RESID 19 (E): H 8.430 8.430 7.769 0.661 RESID 20 (K): N 121.570 121.570 119.150 2.420 RESID 20 (K): HA 4.020 4.020 4.007 0.013 RESID 20 (K): CA 56.920 56.920 58.955 -2.035 RESID 20 (K): CB 31.510 31.510 32.472 -0.962 RESID 20 (K): H 7.960 7.960 8.323 -0.363 RESID 21 (M): N 113.100 113.100 113.923 -0.823 RESID 21 (M): HA 3.590 3.590 4.198 -0.608 RESID 21 (M): CA 55.600 55.600 56.726 -1.126 RESID 21 (M): CB 32.600 32.600 33.277 -0.677 RESID 21 (M): H 7.430 7.430 7.472 -0.042 RESID 22 (G): N 106.070 106.070 105.612 0.458 RESID 22 (G): CA 45.070 45.070 44.543 0.527 RESID 22 (G): H 7.640 7.640 7.483 0.157 RESID 23 (V): N 119.820 119.820 120.785 -0.965 RESID 23 (V): HA 3.600 3.600 3.879 -0.279 RESID 23 (V): CA 62.180 62.180 62.533 -0.353 RESID 23 (V): CB 31.880 31.880 32.055 -0.175 RESID 23 (V): H 7.360 7.360 7.517 -0.157 RESID 24 (N): N 126.540 126.540 122.178 4.362 RESID 24 (N): HA 4.320 4.320 4.646 -0.326 RESID 24 (N): CA 53.870 53.870 52.272 1.598 RESID 24 (N): CB 39.540 39.540 40.785 -1.245 RESID 24 (N): H 8.870 8.870 8.294 0.576 RESID 25 (I): N 121.160 121.160 122.335 -1.175 RESID 25 (I): HA 3.640 3.640 3.805 -0.165 RESID 25 (I): CA 64.570 64.570 64.490 0.080 RESID 25 (I): CB 38.480 38.480 38.319 0.161 RESID 25 (I): H 8.540 8.540 8.536 0.004 RESID 26 (V): N 119.560 119.560 118.889 0.671 RESID 26 (V): HA 3.620 3.620 3.828 -0.208 RESID 26 (V): CA 65.850 65.850 66.136 -0.286 RESID 26 (V): CB 31.490 31.490 30.394 1.096 RESID 26 (V): H 7.520 7.520 7.933 -0.413 RESID 27 (K): N 117.100 117.100 119.467 -2.367 RESID 27 (K): HA 4.070 4.070 4.049 0.021 RESID 27 (K): CA 58.180 58.180 58.868 -0.688 RESID 27 (K): CB 32.350 32.350 31.616 0.734 RESID 27 (K): H 7.610 7.610 8.195 -0.585 RESID 28 (R): N 117.290 117.290 117.327 -0.037 RESID 28 (R): HA 3.800 3.800 4.197 -0.397 RESID 28 (R): CA 59.510 59.510 58.293 1.217 RESID 28 (R): CB 30.540 30.540 30.153 0.387 RESID 28 (R): H 8.490 8.490 8.348 0.142 RESID 29 (K): N 117.320 117.320 118.975 -1.655 RESID 29 (K): HA 3.990 3.990 4.272 -0.282 RESID 29 (K): CA 59.170 59.170 59.592 -0.422 RESID 29 (K): CB 31.870 31.870 32.797 -0.927 RESID 29 (K): H 7.690 7.690 7.380 0.310 RESID 30 (L): N 117.730 117.730 115.267 2.463 RESID 30 (L): HA 4.020 4.020 4.585 -0.565 RESID 30 (L): CA 56.650 56.650 56.623 0.027 RESID 30 (L): CB 41.920 41.920 40.987 0.933 RESID 30 (L): H 7.150 7.150 7.499 -0.349 RESID 31 (A): N 119.060 119.060 120.671 -1.611 RESID 31 (A): HA 4.110 4.110 4.431 -0.321 RESID 31 (A): CA 54.360 54.360 54.286 0.074 RESID 31 (A): CB 19.580 19.580 18.373 1.207 RESID 31 (A): H 8.550 8.550 7.754 0.796 RESID 32 (A): N 114.400 114.400 118.811 -4.411 RESID 32 (A): HA 4.100 4.100 4.391 -0.291 RESID 32 (A): CA 53.060 53.060 52.969 0.091 RESID 32 (A): CB 18.400 18.400 20.115 -1.715 RESID 32 (A): H 7.310 7.310 7.558 -0.248 RESID 33 (H): N 115.590 115.590 116.309 -0.719 RESID 33 (H): HA 4.940 4.940 4.882 0.058 RESID 33 (H): CA 53.230 53.230 55.315 -2.085 RESID 33 (H): CB 28.000 28.000 30.109 -2.109 RESID 33 (H): H 7.590 7.590 7.853 -0.263 RESID 34 (D): N 116.060 116.060 119.281 -3.221 RESID 34 (D): HA 3.930 3.930 4.574 -0.644 RESID 34 (D): CA 54.270 54.270 55.860 -1.590 RESID 34 (D): CB 40.560 40.560 41.364 -0.804 RESID 34 (D): H 7.210 7.210 8.099 -0.889 RESID 35 (N): N 116.630 116.630 116.570 0.060 RESID 35 (N): HA 4.180 4.180 4.377 -0.197 RESID 35 (N): CA 53.220 53.220 53.628 -0.408 RESID 35 (N): CB 37.190 37.190 37.609 -0.419 RESID 35 (N): H 8.940 8.940 8.596 0.344 RESID 36 (L): N 117.170 117.170 122.320 -5.150 RESID 36 (L): HA 4.280 4.280 4.512 -0.232 RESID 36 (L): CA 56.760 56.760 55.190 1.570 RESID 36 (L): CB 42.220 42.220 42.372 -0.152 RESID 36 (L): H 6.810 6.810 7.813 -1.003 RESID 37 (K): N 126.000 126.000 128.284 -2.284 RESID 37 (K): HA 5.570 5.570 4.484 1.086 RESID 37 (K): CA 54.510 54.510 55.588 -1.078 RESID 37 (K): CB 35.780 35.780 33.583 2.197 RESID 37 (K): H 9.400 9.400 8.038 1.362 RESID 38 (L): N 121.140 121.140 126.753 -5.613 RESID 38 (L): HA 5.530 5.530 5.383 0.147 RESID 38 (L): CA 52.080 52.080 52.197 -0.117 RESID 38 (L): CB 46.180 46.180 43.688 2.492 RESID 38 (L): H 9.290 9.290 8.382 0.908 RESID 39 (T): N 119.420 119.420 118.212 1.208 RESID 39 (T): HA 5.210 5.210 4.921 0.289 RESID 39 (T): CA 62.310 62.310 61.824 0.486 RESID 39 (T): CB 69.740 69.740 70.935 -1.195 RESID 39 (T): H 9.120 9.120 8.183 0.937 RESID 40 (I): N 127.450 127.450 126.948 0.502 RESID 40 (I): HA 4.850 4.850 4.598 0.252 RESID 40 (I): CA 60.870 60.870 59.685 1.185 RESID 40 (I): CB 39.530 39.530 37.984 1.546 RESID 40 (I): H 8.510 8.510 9.442 -0.932 RESID 41 (T): N 119.150 119.150 120.745 -1.595 RESID 41 (T): HA 4.420 4.420 4.758 -0.338 RESID 41 (T): CA 60.460 60.460 60.871 -0.411 RESID 41 (T): CB 71.140 71.140 70.830 0.310 RESID 41 (T): H 8.600 8.600 8.626 -0.026 RESID 42 (Q): N 125.710 125.710 125.843 -0.133 RESID 42 (Q): HA 4.150 4.150 4.334 -0.184 RESID 42 (Q): CA 54.000 54.000 54.133 -0.133 RESID 42 (Q): CB 29.920 29.920 30.956 -1.036 RESID 42 (Q): H 9.100 9.100 8.508 0.592 RESID 43 (E): N 126.630 126.630 124.981 1.649 RESID 43 (E): HA 4.310 4.310 4.526 -0.216 RESID 43 (E): CA 54.320 54.320 55.499 -1.179 RESID 43 (E): CB 30.850 30.850 30.030 0.820 RESID 43 (E): H 8.780 8.780 8.236 0.544 RESID 44 (G): N 116.100 116.100 114.274 1.826 RESID 44 (G): CA 47.090 47.090 45.270 1.820 RESID 44 (G): H 8.990 8.990 8.416 0.574 RESID 45 (N): N 123.630 123.630 120.998 2.632 RESID 45 (N): HA 4.750 4.750 4.637 0.113 RESID 45 (N): CA 52.670 52.670 52.941 -0.271 RESID 45 (N): CB 38.590 38.590 39.642 -1.052 RESID 45 (N): H 8.740 8.740 8.683 0.057 RESID 46 (K): N 119.030 119.030 121.175 -2.145 RESID 46 (K): HA 4.850 4.850 5.005 -0.155 RESID 46 (K): CA 54.960 54.960 55.160 -0.200 RESID 46 (K): CB 34.080 34.080 33.972 0.108 RESID 46 (K): H 7.840 7.840 7.381 0.459 RESID 47 (F): N 125.000 125.000 127.441 -2.441 RESID 47 (F): HA 4.660 4.660 4.828 -0.168 RESID 47 (F): CA 55.930 55.930 56.551 -0.621 RESID 47 (F): CB 42.540 42.540 43.268 -0.728 RESID 47 (F): H 9.120 9.120 8.727 0.393 RESID 48 (T): N 113.720 113.720 122.567 -8.847 RESID 48 (T): HA 4.730 4.730 5.324 -0.594 RESID 48 (T): CA 61.700 61.700 61.735 -0.035 RESID 48 (T): CB 69.690 69.690 70.352 -0.661 RESID 48 (T): H 8.330 8.330 9.332 -1.002 RESID 49 (V): N 126.120 126.120 122.921 3.199 RESID 49 (V): HA 4.680 4.680 5.345 -0.665 RESID 49 (V): CA 60.930 60.930 58.734 2.196 RESID 49 (V): CB 34.310 34.310 34.382 -0.072 RESID 49 (V): H 9.590 9.590 8.906 0.684 RESID 50 (K): N 125.610 125.610 125.333 0.277 RESID 50 (K): HA 4.860 4.860 4.649 0.211 RESID 50 (K): CA 55.140 55.140 54.486 0.654 RESID 50 (K): CB 32.410 32.410 33.637 -1.227 RESID 50 (K): H 9.130 9.130 8.251 0.879 RESID 51 (E): N 128.610 128.610 126.919 1.691 RESID 51 (E): HA 4.890 4.890 5.284 -0.394 RESID 51 (E): CA 55.130 55.130 54.927 0.203 RESID 51 (E): CB 31.680 31.680 32.516 -0.836 RESID 51 (E): H 9.040 9.040 8.132 0.908 RESID 52 (S): N 120.190 120.190 120.382 -0.192 RESID 52 (S): HA 5.480 5.480 4.872 0.608 RESID 52 (S): CA 56.040 56.040 57.244 -1.204 RESID 52 (S): CB 64.850 64.850 64.823 0.027 RESID 52 (S): H 8.980 8.980 8.269 0.711 RESID 53 (S): N 119.490 119.490 120.884 -1.394 RESID 53 (S): HA 4.930 4.930 4.985 -0.055 RESID 53 (S): CA 56.570 56.570 56.118 0.452 RESID 53 (S): CB 68.030 68.030 65.348 2.682 RESID 53 (S): H 9.110 9.110 8.753 0.357 RESID 54 (A): N 117.940 117.940 124.140 -6.200 RESID 54 (A): HA 4.010 4.010 4.116 -0.106 RESID 54 (A): CA 53.400 53.400 54.671 -1.271 RESID 54 (A): CB 18.670 18.670 18.693 -0.023 RESID 54 (A): H 9.160 9.160 8.692 0.468 RESID 55 (F): N 109.930 109.930 114.682 -4.752 RESID 55 (F): HA 4.400 4.400 4.627 -0.227 RESID 55 (F): CA 59.280 59.280 56.926 2.354 RESID 55 (F): CB 40.640 40.640 39.158 1.482 RESID 55 (F): H 8.090 8.090 7.629 0.461 RESID 56 (R): N 110.650 110.650 116.503 -5.853 RESID 56 (R): HA 4.620 4.620 4.393 0.227 RESID 56 (R): CA 55.290 55.290 55.195 0.095 RESID 56 (R): CB 30.110 30.110 32.385 -2.275 RESID 56 (R): H 7.410 7.410 7.165 0.245 RESID 57 (N): N 116.560 116.560 119.905 -3.345 RESID 57 (N): HA 5.880 5.880 5.523 0.357 RESID 57 (N): CA 52.510 52.510 53.148 -0.638 RESID 57 (N): CB 40.590 40.590 40.901 -0.311 RESID 57 (N): H 8.400 8.400 8.557 -0.157 RESID 58 (I): N 115.310 115.310 119.287 -3.977 RESID 58 (I): HA 4.840 4.840 4.624 0.216 RESID 58 (I): CA 59.420 59.420 59.731 -0.311 RESID 58 (I): CB 43.320 43.320 42.526 0.793 RESID 58 (I): H 8.930 8.930 8.349 0.581 RESID 59 (E): N 121.660 121.660 123.085 -1.425 RESID 59 (E): HA 5.270 5.270 4.888 0.382 RESID 59 (E): CA 54.740 54.740 55.255 -0.515 RESID 59 (E): CB 32.490 32.490 31.499 0.991 RESID 59 (E): H 8.520 8.520 8.435 0.085 RESID 60 (V): N 126.240 126.240 127.505 -1.265 RESID 60 (V): HA 4.380 4.380 4.448 -0.068 RESID 60 (V): CA 60.910 60.910 61.537 -0.627 RESID 60 (V): CB 34.970 34.970 34.101 0.869 RESID 60 (V): H 9.410 9.410 8.751 0.659 RESID 61 (V): N 123.830 123.830 127.645 -3.815 RESID 61 (V): HA 5.080 5.080 5.444 -0.364 RESID 61 (V): CA 59.630 59.630 59.560 0.070 RESID 61 (V): CB 34.130 34.130 35.160 -1.030 RESID 61 (V): H 8.150 8.150 8.303 -0.153 RESID 62 (F): N 120.290 120.290 125.994 -5.704 RESID 62 (F): HA 4.810 4.810 4.830 -0.020 RESID 62 (F): CA 54.990 54.990 55.598 -0.608 RESID 62 (F): CB 41.030 41.030 42.402 -1.372 RESID 62 (F): H 8.460 8.460 8.987 -0.527 RESID 63 (E): N 118.730 118.730 120.604 -1.874 RESID 63 (E): HA 5.280 5.280 4.786 0.494 RESID 63 (E): CA 52.970 52.970 53.946 -0.976 RESID 63 (E): CB 32.210 32.210 32.674 -0.464 RESID 63 (E): H 9.550 9.550 8.707 0.843 RESID 64 (L): N 123.330 123.330 126.173 -2.843 RESID 64 (L): HA 4.440 4.440 4.212 0.228 RESID 64 (L): CA 56.010 56.010 56.427 -0.417 RESID 64 (L): CB 41.010 41.010 41.280 -0.270 RESID 64 (L): H 8.820 8.820 8.251 0.569 RESID 65 (G): N 107.110 107.110 112.844 -5.734 RESID 65 (G): CA 45.720 45.720 45.147 0.573 RESID 65 (G): H 9.290 9.290 8.804 0.486 RESID 66 (V): N 120.770 120.770 120.962 -0.192 RESID 66 (V): HA 4.310 4.310 4.336 -0.026 RESID 66 (V): CA 61.880 61.880 60.937 0.943 RESID 66 (V): CB 32.490 32.490 32.530 -0.040 RESID 66 (V): H 7.930 7.930 7.949 -0.019 RESID 67 (T): N 128.110 128.110 122.973 5.137 RESID 67 (T): HA 4.260 4.260 4.615 -0.355 RESID 67 (T): CA 63.800 63.800 63.694 0.106 RESID 67 (T): CB 68.540 68.540 69.311 -0.771 RESID 67 (T): H 8.740 8.740 8.306 0.434 RESID 68 (F): N 124.070 124.070 125.708 -1.638 RESID 68 (F): HA 5.060 5.060 5.006 0.054 RESID 68 (F): CA 55.500 55.500 55.513 -0.013 RESID 68 (F): CB 41.700 41.700 41.724 -0.024 RESID 68 (F): H 9.510 9.510 8.354 1.156 RESID 69 (N): N 114.950 114.950 118.659 -3.709 RESID 69 (N): HA 5.590 5.590 4.941 0.649 RESID 69 (N): CA 51.210 51.210 52.051 -0.841 RESID 69 (N): CB 40.310 40.310 40.203 0.108 RESID 69 (N): H 8.380 8.380 8.428 -0.048 RESID 70 (Y): N 121.350 121.350 127.910 -6.560 RESID 70 (Y): HA 4.580 4.580 4.753 -0.173 RESID 70 (Y): CA 57.050 57.050 56.606 0.444 RESID 70 (Y): CB 42.920 42.920 41.988 0.932 RESID 70 (Y): H 8.840 8.840 8.854 -0.014 RESID 71 (N): N 122.380 122.380 123.567 -1.187 RESID 71 (N): HA 5.300 5.300 4.688 0.612 RESID 71 (N): CA 50.690 50.690 52.539 -1.849 RESID 71 (N): CB 39.710 39.710 40.958 -1.248 RESID 71 (N): H 7.700 7.700 8.218 -0.518 RESID 72 (L): N 119.670 119.670 122.086 -2.416 RESID 72 (L): HA 3.920 3.920 4.504 -0.584 RESID 72 (L): CA 53.870 53.870 53.779 0.091 RESID 72 (L): CB 42.430 42.430 43.563 -1.133 RESID 72 (L): H 8.940 8.940 7.807 1.133 RESID 73 (A): N 119.960 119.960 122.757 -2.797 RESID 73 (A): HA 3.650 3.650 4.088 -0.438 RESID 73 (A): CA 53.880 53.880 54.573 -0.693 RESID 73 (A): CB 17.180 17.180 18.896 -1.716 RESID 73 (A): H 8.990 8.990 8.488 0.502 RESID 74 (D): N 111.540 111.540 117.301 -5.761 RESID 74 (D): HA 4.260 4.260 4.604 -0.344 RESID 74 (D): CA 52.380 52.380 54.003 -1.623 RESID 74 (D): CB 39.780 39.780 40.683 -0.903 RESID 74 (D): H 7.020 7.020 8.190 -1.170 RESID 75 (G): N 107.000 107.000 106.455 0.545 RESID 75 (G): CA 44.450 44.450 44.744 -0.294 RESID 75 (G): H 7.840 7.840 7.354 0.486 RESID 76 (T): N 117.960 117.960 119.023 -1.063 RESID 76 (T): HA 3.650 3.650 4.239 -0.589 RESID 76 (T): CA 64.550 64.550 63.559 0.991 RESID 76 (T): CB 67.610 67.610 69.031 -1.421 RESID 76 (T): H 7.680 7.680 7.953 -0.273 RESID 77 (E): N 128.000 128.000 127.102 0.898 RESID 77 (E): HA 4.560 4.560 5.204 -0.644 RESID 77 (E): CA 56.570 56.570 54.736 1.835 RESID 77 (E): CB 31.150 31.150 31.726 -0.576 RESID 77 (E): H 8.640 8.640 8.432 0.208 RESID 78 (L): N 123.760 123.760 120.906 2.854 RESID 78 (L): HA 5.250 5.250 4.962 0.288 RESID 78 (L): CA 52.490 52.490 52.361 0.129 RESID 78 (L): CB 46.070 46.070 44.676 1.394 RESID 78 (L): H 9.220 9.220 8.797 0.423 RESID 79 (R): N 117.190 117.190 121.297 -4.107 RESID 79 (R): HA 5.320 5.320 5.177 0.143 RESID 79 (R): CA 54.120 54.120 54.957 -0.837 RESID 79 (R): CB 33.520 33.520 31.648 1.872 RESID 79 (R): H 8.410 8.410 8.120 0.290 RESID 80 (G): N 113.350 113.350 113.463 -0.113 RESID 80 (G): CA 46.620 46.620 45.110 1.510 RESID 80 (G): H 8.820 8.820 8.007 0.813 RESID 81 (T): N 104.250 104.250 111.112 -6.862 RESID 81 (T): HA 4.510 4.510 4.675 -0.165 RESID 81 (T): CA 58.690 58.690 61.938 -3.248 RESID 81 (T): CB 72.560 72.560 71.406 1.154 RESID 81 (T): H 6.710 6.710 8.034 -1.324 RESID 82 (W): N 118.870 118.870 120.300 -1.430 RESID 82 (W): HA 5.270 5.270 5.560 -0.290 RESID 82 (W): CA 55.490 55.490 56.544 -1.054 RESID 82 (W): CB 33.880 33.880 33.228 0.652 RESID 82 (W): H 9.080 9.080 8.847 0.233 RESID 83 (S): N 113.700 113.700 114.829 -1.129 RESID 83 (S): HA 4.700 4.700 4.833 -0.133 RESID 83 (S): CA 57.220 57.220 58.138 -0.918 RESID 83 (S): CB 65.420 65.420 65.876 -0.456 RESID 83 (S): H 9.010 9.010 9.255 -0.245 RESID 84 (L): N 124.080 124.080 127.045 -2.965 RESID 84 (L): HA 5.120 5.120 4.838 0.282 RESID 84 (L): CA 54.090 54.090 55.195 -1.105 RESID 84 (L): CB 44.690 44.690 43.302 1.388 RESID 84 (L): H 8.900 8.900 8.703 0.197 RESID 85 (E): N 126.190 126.190 124.641 1.549 RESID 85 (E): HA 4.540 4.540 4.671 -0.131 RESID 85 (E): CA 54.770 54.770 55.646 -0.876 RESID 85 (E): CB 30.930 30.930 33.173 -2.244 RESID 85 (E): H 8.920 8.920 9.139 -0.219 RESID 86 (G): N 115.800 115.800 114.991 0.809 RESID 86 (G): CA 47.380 47.380 47.115 0.265 RESID 86 (G): H 9.010 9.010 8.862 0.148 RESID 87 (N): N 121.240 121.240 121.396 -0.156 RESID 87 (N): HA 4.760 4.760 4.870 -0.110 RESID 87 (N): CA 52.420 52.420 52.786 -0.366 RESID 87 (N): CB 38.530 38.530 40.525 -1.995 RESID 87 (N): H 8.710 8.710 8.490 0.220 RESID 88 (K): N 116.790 116.790 120.317 -3.527 RESID 88 (K): HA 4.920 4.920 4.673 0.247 RESID 88 (K): CA 55.180 55.180 55.182 -0.002 RESID 88 (K): CB 35.580 35.580 37.018 -1.438 RESID 88 (K): H 7.950 7.950 8.120 -0.170 RESID 89 (L): N 121.450 121.450 121.972 -0.522 RESID 89 (L): HA 4.920 4.920 4.624 0.296 RESID 89 (L): CA 52.930 52.930 54.442 -1.512 RESID 89 (L): CB 43.690 43.690 44.438 -0.748 RESID 89 (L): H 8.420 8.420 8.806 -0.386 RESID 90 (I): N 123.300 123.300 123.362 -0.062 RESID 90 (I): HA 4.590 4.590 4.265 0.325 RESID 90 (I): CA 59.410 59.410 58.391 1.019 RESID 90 (I): CB 38.110 38.110 39.334 -1.224 RESID 90 (I): H 9.560 9.560 8.963 0.597 RESID 91 (G): N 120.120 120.120 112.565 7.555 RESID 91 (G): CA 44.470 44.470 43.292 1.178 RESID 91 (G): H 9.740 9.740 8.035 1.705 RESID 92 (K): N 126.120 126.120 125.762 0.358 RESID 92 (K): HA 4.680 4.680 5.280 -0.600 RESID 92 (K): CA 55.060 55.060 54.694 0.366 RESID 92 (K): CB 33.350 33.350 37.182 -3.832 RESID 92 (K): H 7.720 7.720 8.463 -0.743 RESID 93 (F): N 120.950 120.950 120.387 0.563 RESID 93 (F): HA 4.990 4.990 4.746 0.244 RESID 93 (F): CA 55.450 55.450 57.150 -1.700 RESID 93 (F): CB 43.650 43.650 43.521 0.129 RESID 93 (F): H 8.290 8.290 8.226 0.064 RESID 94 (K): N 118.490 118.490 121.598 -3.108 RESID 94 (K): HA 4.980 4.980 5.343 -0.363 RESID 94 (K): CA 54.660 54.660 54.443 0.217 RESID 94 (K): CB 36.030 36.030 36.637 -0.607 RESID 94 (K): H 8.770 8.770 8.145 0.625 RESID 95 (R): N 121.240 121.240 123.343 -2.103 RESID 95 (R): HA 4.710 4.710 4.256 0.454 RESID 95 (R): CA 55.870 55.870 57.748 -1.878 RESID 95 (R): CB 31.260 31.260 30.871 0.389 RESID 95 (R): H 8.660 8.660 8.179 0.481 RESID 96 (T): N 115.940 115.940 115.701 0.239 RESID 96 (T): HA 4.000 4.000 4.199 -0.199 RESID 96 (T): CA 63.560 63.560 63.687 -0.127 RESID 96 (T): CB 67.770 67.770 68.719 -0.949 RESID 96 (T): H 8.430 8.430 8.802 -0.372 RESID 97 (D): N 119.670 119.670 121.410 -1.740 RESID 97 (D): HA 4.230 4.230 4.450 -0.220 RESID 97 (D): CA 55.520 55.520 56.177 -0.657 RESID 97 (D): CB 38.360 38.360 40.487 -2.127 RESID 97 (D): H 9.000 9.000 8.486 0.514 RESID 98 (N): N 114.990 114.990 117.104 -2.114 RESID 98 (N): HA 4.680 4.680 4.815 -0.135 RESID 98 (N): CA 51.220 51.220 53.057 -1.837 RESID 98 (N): CB 38.980 38.980 40.098 -1.118 RESID 98 (N): H 8.580 8.580 8.333 0.247 RESID 99 (G): N 106.800 106.800 108.655 -1.855 RESID 99 (G): CA 45.880 45.880 44.937 0.943 RESID 99 (G): H 7.730 7.730 8.427 -0.697 RESID 100 (N): N 117.650 117.650 119.176 -1.526 RESID 100 (N): HA 4.630 4.630 4.537 0.093 RESID 100 (N): CA 52.450 52.450 53.847 -1.397 RESID 100 (N): CB 38.950 38.950 38.789 0.161 RESID 100 (N): H 8.380 8.380 8.250 0.130 RESID 101 (E): N 118.040 118.040 124.184 -6.144 RESID 101 (E): HA 4.690 4.690 4.360 0.330 RESID 101 (E): CA 56.420 56.420 55.943 0.477 RESID 101 (E): CB 31.470 31.470 30.081 1.389 RESID 101 (E): H 8.650 8.650 8.639 0.011 RESID 102 (L): N 123.950 123.950 128.364 -4.414 RESID 102 (L): HA 5.080 5.080 5.142 -0.062 RESID 102 (L): CA 54.980 54.980 53.749 1.231 RESID 102 (L): CB 45.410 45.410 45.713 -0.303 RESID 102 (L): H 8.880 8.880 7.993 0.887 RESID 103 (N): N 121.950 121.950 122.913 -0.963 RESID 103 (N): HA 5.580 5.580 5.431 0.149 RESID 103 (N): CA 51.680 51.680 52.223 -0.543 RESID 103 (N): CB 41.720 41.720 41.699 0.021 RESID 103 (N): H 8.440 8.440 8.548 -0.108 RESID 104 (T): N 115.340 115.340 118.339 -2.999 RESID 104 (T): HA 5.560 5.560 5.328 0.232 RESID 104 (T): CA 57.860 57.860 59.948 -2.088 RESID 104 (T): CB 69.970 69.970 70.363 -0.393 RESID 104 (T): H 8.990 8.990 8.939 0.051 RESID 105 (V): N 125.550 125.550 126.700 -1.150 RESID 105 (V): HA 5.340 5.340 4.745 0.595 RESID 105 (V): CA 60.350 60.350 59.657 0.693 RESID 105 (V): CB 36.330 36.330 33.529 2.801 RESID 105 (V): H 8.080 8.080 8.995 -0.915 RESID 106 (R): N 123.070 123.070 125.211 -2.141 RESID 106 (R): HA 5.010 5.010 5.006 0.004 RESID 106 (R): CA 54.550 54.550 55.008 -0.458 RESID 106 (R): CB 34.020 34.020 32.347 1.673 RESID 106 (R): H 9.420 9.420 8.403 1.017 RESID 107 (E): N 118.990 118.990 123.778 -4.788 RESID 107 (E): HA 4.850 4.850 4.832 0.018 RESID 107 (E): CA 54.070 54.070 54.956 -0.886 RESID 107 (E): CB 33.990 33.990 34.775 -0.785 RESID 107 (E): H 8.530 8.530 8.520 0.010 RESID 108 (I): N 122.850 122.850 121.936 0.914 RESID 108 (I): HA 4.740 4.740 4.649 0.091 RESID 108 (I): CA 58.550 58.550 59.631 -1.081 RESID 108 (I): CB 36.080 36.080 41.050 -4.970 RESID 108 (I): H 8.790 8.790 8.392 0.398 RESID 109 (I): N 128.170 128.170 124.096 4.074 RESID 109 (I): HA 4.170 4.170 4.629 -0.459 RESID 109 (I): CA 60.390 60.390 59.171 1.219 RESID 109 (I): CB 38.780 38.780 39.042 -0.262 RESID 109 (I): H 8.830 8.830 8.798 0.032 RESID 110 (G): N 117.990 117.990 116.154 1.836 RESID 110 (G): CA 47.160 47.160 47.137 0.023 RESID 110 (G): H 9.070 9.070 8.823 0.247 RESID 111 (D): N 122.420 122.420 126.177 -3.757 RESID 111 (D): HA 4.690 4.690 4.962 -0.272 RESID 111 (D): CA 53.830 53.830 53.711 0.119 RESID 111 (D): CB 41.200 41.200 41.628 -0.428 RESID 111 (D): H 8.680 8.680 8.434 0.246 RESID 112 (E): N 116.940 116.940 118.387 -1.447 RESID 112 (E): HA 5.060 5.060 4.947 0.113 RESID 112 (E): CA 54.960 54.960 55.128 -0.168 RESID 112 (E): CB 32.750 32.750 33.919 -1.169 RESID 112 (E): H 7.880 7.880 8.496 -0.616 RESID 113 (L): N 122.220 122.220 125.192 -2.972 RESID 113 (L): HA 4.300 4.300 4.276 0.024 RESID 113 (L): CA 53.740 53.740 53.958 -0.218 RESID 113 (L): CB 41.550 41.550 43.828 -2.278 RESID 113 (L): H 7.820 7.820 8.552 -0.732 RESID 114 (V): N 126.870 126.870 116.894 9.976 RESID 114 (V): HA 4.440 4.440 4.870 -0.430 RESID 114 (V): CA 61.630 61.630 59.523 2.107 RESID 114 (V): CB 32.880 32.880 35.381 -2.501 RESID 114 (V): H 9.260 9.260 8.839 0.421 RESID 115 (Q): N 128.730 128.730 123.894 4.836 RESID 115 (Q): HA 5.710 5.710 5.218 0.492 RESID 115 (Q): CA 52.880 52.880 54.880 -2.000 RESID 115 (Q): CB 29.350 29.350 32.532 -3.182 RESID 115 (Q): H 9.330 9.330 8.357 0.973 RESID 116 (T): N 119.280 119.280 123.765 -4.485 RESID 116 (T): HA 4.860 4.860 4.768 0.092 RESID 116 (T): CA 60.640 60.640 62.828 -2.188 RESID 116 (T): CB 69.900 69.900 69.767 0.133 RESID 116 (T): H 8.730 8.730 8.440 0.290 RESID 117 (Y): N 125.080 125.080 126.363 -1.283 RESID 117 (Y): HA 5.130 5.130 5.440 -0.310 RESID 117 (Y): CA 54.280 54.280 56.121 -1.841 RESID 117 (Y): CB 42.420 42.420 41.266 1.154 RESID 117 (Y): H 9.340 9.340 9.552 -0.212 RESID 118 (V): N 118.870 118.870 120.461 -1.591 RESID 118 (V): HA 5.270 5.270 5.252 0.018 RESID 118 (V): CA 61.600 61.600 60.199 1.401 RESID 118 (V): CB 34.520 34.520 33.436 1.084 RESID 118 (V): H 9.110 9.110 9.354 -0.244 RESID 119 (Y): N 126.230 126.230 127.817 -1.587 RESID 119 (Y): HA 4.820 4.820 4.902 -0.082 RESID 119 (Y): CA 57.640 57.640 56.715 0.925 RESID 119 (Y): CB 43.290 43.290 41.269 2.022 RESID 119 (Y): H 9.000 9.000 9.403 -0.403 RESID 120 (E): N 124.300 124.300 127.794 -3.494 RESID 120 (E): HA 3.330 3.330 3.762 -0.432 RESID 120 (E): CA 55.590 55.590 57.070 -1.480 RESID 120 (E): CB 28.430 28.430 27.412 1.018 RESID 120 (E): H 9.490 9.490 9.130 0.360 RESID 121 (G): N 100.550 100.550 103.449 -2.899 RESID 121 (G): CA 45.060 45.060 44.961 0.099 RESID 121 (G): H 8.320 8.320 8.465 -0.145 RESID 122 (V): N 122.020 122.020 124.408 -2.388 RESID 122 (V): HA 4.130 4.130 4.040 0.090 RESID 122 (V): CA 62.200 62.200 63.374 -1.174 RESID 122 (V): CB 32.490 32.490 31.711 0.779 RESID 122 (V): H 8.280 8.280 7.561 0.719 RESID 123 (E): N 125.550 125.550 130.058 -4.508 RESID 123 (E): HA 5.670 5.670 5.012 0.658 RESID 123 (E): CA 53.570 53.570 54.770 -1.200 RESID 123 (E): CB 32.600 32.600 30.601 1.999 RESID 123 (E): H 8.580 8.580 8.807 -0.227 RESID 124 (A): N 124.610 124.610 130.172 -5.562 RESID 124 (A): HA 5.030 5.030 4.880 0.150 RESID 124 (A): CA 50.150 50.150 50.624 -0.474 RESID 124 (A): CB 23.570 23.570 22.488 1.081 RESID 124 (A): H 9.170 9.170 9.241 -0.071 RESID 125 (K): N 114.180 114.180 120.405 -6.225 RESID 125 (K): HA 5.400 5.400 5.132 0.268 RESID 125 (K): CA 54.350 54.350 54.281 0.069 RESID 125 (K): CB 37.640 37.640 35.985 1.655 RESID 125 (K): H 8.550 8.550 8.632 -0.082 RESID 126 (R): N 117.910 117.910 122.564 -4.654 RESID 126 (R): HA 4.680 4.680 4.544 0.136 RESID 126 (R): CA 56.600 56.600 54.730 1.870 RESID 126 (R): CB 33.400 33.400 32.414 0.986 RESID 126 (R): H 9.050 9.050 7.952 1.098 RESID 127 (I): N 121.400 121.400 125.701 -4.301 RESID 127 (I): HA 4.920 4.920 4.170 0.750 RESID 127 (I): CA 60.960 60.960 60.579 0.381 RESID 127 (I): CB 39.800 39.800 38.710 1.090 RESID 127 (I): H 8.650 8.650 7.820 0.830 RESID 128 (F): N 125.030 125.030 127.347 -2.317 RESID 128 (F): HA 5.170 5.170 5.170 0.000 RESID 128 (F): CA 55.610 55.610 56.274 -0.664 RESID 128 (F): CB 42.680 42.680 41.061 1.619 RESID 128 (F): H 10.010 10.010 9.034 0.976 RESID 129 (K): N 117.030 117.030 122.307 -5.277 RESID 129 (K): HA 5.250 5.250 5.021 0.229 RESID 129 (K): CA 54.170 54.170 53.803 0.367 RESID 129 (K): CB 36.400 36.400 36.477 -0.076 RESID 129 (K): H 8.810 8.810 8.610 0.200 RESID 130 (K): N 121.620 121.620 122.965 -1.345 RESID 130 (K): HA 4.110 4.110 4.006 0.104 RESID 130 (K): CA 56.870 56.870 58.126 -1.256 RESID 130 (K): CB 32.660 32.660 32.254 0.406 RESID 130 (K): H 9.030 9.030 9.051 -0.021 N HA C CA CB H RESID -3 (V): 2.356 -0.570 ----- -0.346 -1.679 -0.875 RESID -2 (G): -2.172 ----- ----- 0.597 ----- -0.425 RESID -1 (T): -3.219 -0.031 ----- -0.807 -0.001 -0.071 RESID 0 (Q): -4.951 -0.151 ----- -0.899 -1.284 -0.257 RESID 1 (A): -1.224 -0.407 ----- 0.561 -0.477 -0.211 RESID 2 (F): -6.746 -0.329 ----- 0.288 -0.130 -0.018 RESID 3 (D): -0.800 -0.166 ----- -0.206 0.367 -0.982 RESID 4 (S): 3.457 -0.553 ----- 1.823 -0.690 -0.422 RESID 5 (T): -3.705 0.104 ----- 0.891 -0.199 0.099 RESID 6 (W): -0.642 -0.148 ----- 0.231 1.131 0.356 RESID 7 (K): 0.382 0.496 ----- -0.245 0.818 0.625 RESID 8 (V): 3.793 -0.681 ----- -0.724 -0.263 0.381 RESID 9 (D): -2.137 -0.005 ----- 0.006 3.271 0.853 RESID 10 (R): -4.839 0.206 ----- -0.698 -0.403 -0.312 RESID 11 (S): -3.233 0.313 ----- -0.380 -0.571 0.279 RESID 12 (E): 0.881 0.028 ----- -1.290 -0.692 0.601 RESID 13 (N): 0.427 0.166 ----- -0.376 1.184 0.080 RESID 14 (Y): -1.210 0.196 ----- -1.380 1.515 -0.410 RESID 15 (D): 1.403 -0.136 ----- 0.380 0.915 -0.282 RESID 16 (K): -2.330 -0.178 ----- -0.152 -1.113 0.490 RESID 17 (F): -1.848 -0.161 ----- -0.193 1.445 0.037 RESID 18 (M): -0.625 -0.462 ----- 0.752 2.240 0.137 RESID 19 (E): -0.977 -0.170 ----- -0.030 0.133 0.661 RESID 20 (K): 2.420 0.013 ----- -2.035 -0.962 -0.363 RESID 21 (M): -0.823 -0.608 ----- -1.126 -0.677 -0.042 RESID 22 (G): 0.458 ----- ----- 0.527 ----- 0.157 RESID 23 (V): -0.965 -0.279 ----- -0.353 -0.175 -0.157 RESID 24 (N): 4.362 -0.326 ----- 1.598 -1.245 0.576 RESID 25 (I): -1.175 -0.165 ----- 0.080 0.161 0.004 RESID 26 (V): 0.671 -0.208 ----- -0.286 1.096 -0.413 RESID 27 (K): -2.367 0.021 ----- -0.688 0.734 -0.585 RESID 28 (R): -0.037 -0.397 ----- 1.217 0.387 0.142 RESID 29 (K): -1.655 -0.282 ----- -0.422 -0.927 0.310 RESID 30 (L): 2.463 -0.565 ----- 0.027 0.933 -0.349 RESID 31 (A): -1.611 -0.321 ----- 0.074 1.207 0.796 RESID 32 (A): -4.411 -0.291 ----- 0.091 -1.715 -0.248 RESID 33 (H): -0.719 0.058 ----- -2.085 -2.109 -0.263 RESID 34 (D): -3.221 -0.644 ----- -1.590 -0.804 -0.889 RESID 35 (N): 0.060 -0.197 ----- -0.408 -0.419 0.344 RESID 36 (L): -5.150 -0.232 ----- 1.570 -0.152 -1.003 RESID 37 (K): -2.284 1.086 ----- -1.078 2.197 1.362 RESID 38 (L): -5.613 0.147 ----- -0.117 2.492 0.908 RESID 39 (T): 1.208 0.289 ----- 0.486 -1.195 0.937 RESID 40 (I): 0.502 0.252 ----- 1.185 1.546 -0.932 RESID 41 (T): -1.595 -0.338 ----- -0.411 0.310 -0.026 RESID 42 (Q): -0.133 -0.184 ----- -0.133 -1.036 0.592 RESID 43 (E): 1.649 -0.216 ----- -1.179 0.820 0.544 RESID 44 (G): 1.826 ----- ----- 1.820 ----- 0.574 RESID 45 (N): 2.632 0.113 ----- -0.271 -1.052 0.057 RESID 46 (K): -2.145 -0.155 ----- -0.200 0.108 0.459 RESID 47 (F): -2.441 -0.168 ----- -0.621 -0.728 0.393 RESID 48 (T): -8.847 -0.594 ----- -0.035 -0.661 -1.002 RESID 49 (V): 3.199 -0.665 ----- 2.196 -0.072 0.684 RESID 50 (K): 0.277 0.211 ----- 0.654 -1.227 0.879 RESID 51 (E): 1.691 -0.394 ----- 0.203 -0.836 0.908 RESID 52 (S): -0.192 0.608 ----- -1.204 0.027 0.711 RESID 53 (S): -1.394 -0.055 ----- 0.452 2.682 0.357 RESID 54 (A): -6.200 -0.106 ----- -1.271 -0.023 0.468 RESID 55 (F): -4.752 -0.227 ----- 2.354 1.482 0.461 RESID 56 (R): -5.853 0.227 ----- 0.095 -2.275 0.245 RESID 57 (N): -3.345 0.357 ----- -0.638 -0.311 -0.157 RESID 58 (I): -3.977 0.216 ----- -0.311 0.793 0.581 RESID 59 (E): -1.425 0.382 ----- -0.515 0.991 0.085 RESID 60 (V): -1.265 -0.068 ----- -0.627 0.869 0.659 RESID 61 (V): -3.815 -0.364 ----- 0.070 -1.030 -0.153 RESID 62 (F): -5.704 -0.020 ----- -0.608 -1.372 -0.527 RESID 63 (E): -1.874 0.494 ----- -0.976 -0.464 0.843 RESID 64 (L): -2.843 0.228 ----- -0.417 -0.270 0.569 RESID 65 (G): -5.734 ----- ----- 0.573 ----- 0.486 RESID 66 (V): -0.192 -0.026 ----- 0.943 -0.040 -0.019 RESID 67 (T): 5.137 -0.355 ----- 0.106 -0.771 0.434 RESID 68 (F): -1.638 0.054 ----- -0.013 -0.024 1.156 RESID 69 (N): -3.709 0.649 ----- -0.841 0.108 -0.048 RESID 70 (Y): -6.560 -0.173 ----- 0.444 0.932 -0.014 RESID 71 (N): -1.187 0.612 ----- -1.849 -1.248 -0.518 RESID 72 (L): -2.416 -0.584 ----- 0.091 -1.133 1.133 RESID 73 (A): -2.797 -0.438 ----- -0.693 -1.716 0.502 RESID 74 (D): -5.761 -0.344 ----- -1.623 -0.903 -1.170 RESID 75 (G): 0.545 ----- ----- -0.294 ----- 0.486 RESID 76 (T): -1.063 -0.589 ----- 0.991 -1.421 -0.273 RESID 77 (E): 0.898 -0.644 ----- 1.835 -0.576 0.208 RESID 78 (L): 2.854 0.288 ----- 0.129 1.394 0.423 RESID 79 (R): -4.107 0.143 ----- -0.837 1.872 0.290 RESID 80 (G): -0.113 ----- ----- 1.510 ----- 0.813 RESID 81 (T): -6.862 -0.165 ----- -3.248 1.154 -1.324 RESID 82 (W): -1.430 -0.290 ----- -1.054 0.652 0.233 RESID 83 (S): -1.129 -0.133 ----- -0.918 -0.456 -0.245 RESID 84 (L): -2.965 0.282 ----- -1.105 1.388 0.197 RESID 85 (E): 1.549 -0.131 ----- -0.876 -2.244 -0.219 RESID 86 (G): 0.809 ----- ----- 0.265 ----- 0.148 RESID 87 (N): -0.156 -0.110 ----- -0.366 -1.995 0.220 RESID 88 (K): -3.527 0.247 ----- -0.002 -1.438 -0.170 RESID 89 (L): -0.522 0.296 ----- -1.512 -0.748 -0.386 RESID 90 (I): -0.062 0.325 ----- 1.019 -1.224 0.597 RESID 91 (G): 7.555 ----- ----- 1.178 ----- 1.705 RESID 92 (K): 0.358 -0.600 ----- 0.366 -3.832 -0.743 RESID 93 (F): 0.563 0.244 ----- -1.700 0.129 0.064 RESID 94 (K): -3.108 -0.363 ----- 0.217 -0.607 0.625 RESID 95 (R): -2.103 0.454 ----- -1.878 0.389 0.481 RESID 96 (T): 0.239 -0.199 ----- -0.127 -0.949 -0.372 RESID 97 (D): -1.740 -0.220 ----- -0.657 -2.127 0.514 RESID 98 (N): -2.114 -0.135 ----- -1.837 -1.118 0.247 RESID 99 (G): -1.855 ----- ----- 0.943 ----- -0.697 RESID 100 (N): -1.526 0.093 ----- -1.397 0.161 0.130 RESID 101 (E): -6.144 0.330 ----- 0.477 1.389 0.011 RESID 102 (L): -4.414 -0.062 ----- 1.231 -0.303 0.887 RESID 103 (N): -0.963 0.149 ----- -0.543 0.021 -0.108 RESID 104 (T): -2.999 0.232 ----- -2.088 -0.393 0.051 RESID 105 (V): -1.150 0.595 ----- 0.693 2.801 -0.915 RESID 106 (R): -2.141 0.004 ----- -0.458 1.673 1.017 RESID 107 (E): -4.788 0.018 ----- -0.886 -0.785 0.010 RESID 108 (I): 0.914 0.091 ----- -1.081 -4.970 0.398 RESID 109 (I): 4.074 -0.459 ----- 1.219 -0.262 0.032 RESID 110 (G): 1.836 ----- ----- 0.023 ----- 0.247 RESID 111 (D): -3.757 -0.272 ----- 0.119 -0.428 0.246 RESID 112 (E): -1.447 0.113 ----- -0.168 -1.169 -0.616 RESID 113 (L): -2.972 0.024 ----- -0.218 -2.278 -0.732 RESID 114 (V): 9.976 -0.430 ----- 2.107 -2.501 0.421 RESID 115 (Q): 4.836 0.492 ----- -2.000 -3.182 0.973 RESID 116 (T): -4.485 0.092 ----- -2.188 0.133 0.290 RESID 117 (Y): -1.283 -0.310 ----- -1.841 1.154 -0.212 RESID 118 (V): -1.591 0.018 ----- 1.401 1.084 -0.244 RESID 119 (Y): -1.587 -0.082 ----- 0.925 2.022 -0.403 RESID 120 (E): -3.494 -0.432 ----- -1.480 1.018 0.360 RESID 121 (G): -2.899 ----- ----- 0.099 ----- -0.145 RESID 122 (V): -2.388 0.090 ----- -1.174 0.779 0.719 RESID 123 (E): -4.508 0.658 ----- -1.200 1.999 -0.227 RESID 124 (A): -5.562 0.150 ----- -0.474 1.081 -0.071 RESID 125 (K): -6.225 0.268 ----- 0.069 1.655 -0.082 RESID 126 (R): -4.654 0.136 ----- 1.870 0.986 1.098 RESID 127 (I): -4.301 0.750 ----- 0.381 1.090 0.830 RESID 128 (F): -2.317 0.000 ----- -0.664 1.619 0.976 RESID 129 (K): -5.277 0.229 ----- 0.367 -0.076 0.200 RESID 130 (K): -1.345 0.104 ----- -1.256 0.406 -0.021 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 134 Average Difference: 1.472 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 146 Average Difference: 0.036 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 135 Average Difference: 0.187 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 124 Average Difference: 0.091 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 134 Average Difference: -0.140 +/- 0.557 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -4 (H): HA 4.530 4.530 5.180 -0.650 RESID -4 (H): CA 55.270 55.270 55.458 -0.188 RESID -4 (H): CB 29.680 29.680 32.133 -2.453 RESID -3 (V): N 120.790 120.790 119.008 1.782 RESID -3 (V): HA 4.030 4.030 4.821 -0.791 RESID -3 (V): CA 61.940 61.940 61.808 0.132 RESID -3 (V): CB 32.660 32.660 34.448 -1.788 RESID -3 (V): H 8.200 8.200 9.264 -1.064 RESID -2 (G): N 110.930 110.930 111.174 -0.244 RESID -2 (G): CA 44.970 44.970 44.391 0.579 RESID -2 (G): H 8.450 8.450 8.920 -0.470 RESID -1 (T): N 111.340 111.340 114.317 -2.977 RESID -1 (T): HA 4.260 4.260 4.318 -0.058 RESID -1 (T): CA 61.690 61.690 62.395 -0.705 RESID -1 (T): CB 69.110 69.110 69.030 0.080 RESID -1 (T): H 8.060 8.060 8.172 -0.112 RESID 0 (Q): N 120.380 120.380 127.109 -6.729 RESID 0 (Q): HA 4.240 4.240 4.415 -0.175 RESID 0 (Q): CA 55.610 55.610 56.530 -0.920 RESID 0 (Q): CB 28.290 28.290 29.448 -1.158 RESID 0 (Q): H 8.380 8.380 8.552 -0.172 RESID 1 (A): N 121.240 121.240 122.171 -0.931 RESID 1 (A): HA 3.960 3.960 4.397 -0.437 RESID 1 (A): CA 53.590 53.590 52.989 0.602 RESID 1 (A): CB 18.970 18.970 19.403 -0.433 RESID 1 (A): H 8.200 8.200 8.473 -0.273 RESID 2 (F): N 111.160 111.160 118.088 -6.928 RESID 2 (F): HA 4.370 4.370 4.693 -0.323 RESID 2 (F): CA 59.050 59.050 58.730 0.320 RESID 2 (F): CB 38.980 38.980 38.977 0.003 RESID 2 (F): H 8.270 8.270 8.128 0.142 RESID 3 (D): N 117.400 117.400 118.173 -0.773 RESID 3 (D): HA 4.810 4.810 4.937 -0.127 RESID 3 (D): CA 54.350 54.350 54.745 -0.395 RESID 3 (D): CB 39.090 39.090 38.847 0.243 RESID 3 (D): H 7.520 7.520 8.455 -0.935 RESID 4 (S): N 119.700 119.700 117.464 2.236 RESID 4 (S): HA 4.130 4.130 4.616 -0.486 RESID 4 (S): CA 59.050 59.050 57.507 1.543 RESID 4 (S): CB 64.900 64.900 65.915 -1.015 RESID 4 (S): H 8.190 8.190 8.679 -0.489 RESID 5 (T): N 114.600 114.600 117.662 -3.062 RESID 5 (T): HA 5.030 5.030 4.932 0.098 RESID 5 (T): CA 63.030 63.030 62.329 0.701 RESID 5 (T): CB 68.850 68.850 69.790 -0.940 RESID 5 (T): H 8.020 8.020 8.027 -0.007 RESID 6 (W): N 127.380 127.380 127.675 -0.295 RESID 6 (W): HA 5.180 5.180 5.283 -0.103 RESID 6 (W): CA 54.830 54.830 54.880 -0.050 RESID 6 (W): CB 31.900 31.900 31.180 0.720 RESID 6 (W): H 9.460 9.460 9.290 0.170 RESID 7 (K): N 121.790 121.790 121.761 0.029 RESID 7 (K): HA 5.380 5.380 5.035 0.345 RESID 7 (K): CA 54.160 54.160 54.483 -0.323 RESID 7 (K): CB 35.590 35.590 35.806 -0.216 RESID 7 (K): H 9.880 9.880 9.324 0.556 RESID 8 (V): N 126.780 126.780 122.308 4.472 RESID 8 (V): HA 3.250 3.250 4.024 -0.774 RESID 8 (V): CA 64.100 64.100 64.899 -0.799 RESID 8 (V): CB 31.270 31.270 31.345 -0.075 RESID 8 (V): H 8.780 8.780 8.202 0.578 RESID 9 (D): N 126.350 126.350 128.575 -2.225 RESID 9 (D): HA 4.860 4.860 4.876 -0.016 RESID 9 (D): CA 55.110 55.110 55.099 0.011 RESID 9 (D): CB 46.430 46.430 42.945 3.485 RESID 9 (D): H 9.700 9.700 8.450 1.250 RESID 10 (R): N 111.230 111.230 115.266 -4.036 RESID 10 (R): HA 4.670 4.670 4.441 0.229 RESID 10 (R): CA 54.690 54.690 55.251 -0.561 RESID 10 (R): CB 30.910 30.910 31.328 -0.418 RESID 10 (R): H 7.720 7.720 7.826 -0.106 RESID 11 (S): N 111.880 111.880 114.925 -3.045 RESID 11 (S): HA 5.230 5.230 4.832 0.398 RESID 11 (S): CA 56.980 56.980 57.160 -0.180 RESID 11 (S): CB 65.870 65.870 66.666 -0.796 RESID 11 (S): H 8.540 8.540 8.394 0.146 RESID 12 (E): N 121.140 121.140 120.401 0.739 RESID 12 (E): HA 4.660 4.660 4.682 -0.022 RESID 12 (E): CA 55.040 55.040 56.090 -1.050 RESID 12 (E): CB 32.660 32.660 32.738 -0.078 RESID 12 (E): H 9.420 9.420 8.938 0.482 RESID 13 (N): N 120.670 120.670 120.361 0.309 RESID 13 (N): HA 4.650 4.650 4.469 0.181 RESID 13 (N): CA 53.830 53.830 54.530 -0.700 RESID 13 (N): CB 39.450 39.450 38.274 1.176 RESID 13 (N): H 9.290 9.290 9.066 0.224 RESID 14 (Y): N 117.970 117.970 119.489 -1.519 RESID 14 (Y): HA 4.400 4.400 4.120 0.280 RESID 14 (Y): CA 58.900 58.900 60.966 -2.066 RESID 14 (Y): CB 39.340 39.340 37.889 1.451 RESID 14 (Y): H 8.290 8.290 8.724 -0.434 RESID 15 (D): N 117.230 117.230 115.458 1.772 RESID 15 (D): HA 4.060 4.060 4.119 -0.059 RESID 15 (D): CA 58.180 58.180 57.876 0.304 RESID 15 (D): CB 40.730 40.730 39.639 1.091 RESID 15 (D): H 8.510 8.510 8.840 -0.330 RESID 16 (K): N 117.610 117.610 119.788 -2.178 RESID 16 (K): HA 3.970 3.970 4.076 -0.106 RESID 16 (K): CA 57.930 57.930 58.623 -0.693 RESID 16 (K): CB 31.300 31.300 32.502 -1.202 RESID 16 (K): H 7.980 7.980 7.503 0.477 RESID 17 (F): N 119.270 119.270 120.768 -1.498 RESID 17 (F): HA 3.910 3.910 4.121 -0.211 RESID 17 (F): CA 61.490 61.490 61.848 -0.358 RESID 17 (F): CB 40.370 40.370 39.088 1.282 RESID 17 (F): H 7.670 7.670 7.581 0.089 RESID 18 (M): N 116.410 116.410 116.330 0.080 RESID 18 (M): HA 3.180 3.180 3.758 -0.578 RESID 18 (M): CA 60.020 60.020 58.714 1.306 RESID 18 (M): CB 34.520 34.520 31.972 2.548 RESID 18 (M): H 8.170 8.170 8.263 -0.093 RESID 19 (E): N 118.730 118.730 119.490 -0.760 RESID 19 (E): HA 3.730 3.730 3.946 -0.216 RESID 19 (E): CA 59.340 59.340 59.284 0.056 RESID 19 (E): CB 29.320 29.320 29.176 0.144 RESID 19 (E): H 8.430 8.430 8.046 0.384 RESID 20 (K): N 121.570 121.570 119.754 1.816 RESID 20 (K): HA 4.020 4.020 4.019 0.001 RESID 20 (K): CA 56.920 56.920 58.775 -1.855 RESID 20 (K): CB 31.510 31.510 32.398 -0.888 RESID 20 (K): H 7.960 7.960 7.787 0.173 RESID 21 (M): N 113.100 113.100 113.943 -0.843 RESID 21 (M): HA 3.590 3.590 4.212 -0.622 RESID 21 (M): CA 55.600 55.600 57.389 -1.789 RESID 21 (M): CB 32.600 32.600 33.303 -0.703 RESID 21 (M): H 7.430 7.430 7.459 -0.029 RESID 22 (G): N 106.070 106.070 105.061 1.009 RESID 22 (G): CA 45.070 45.070 44.501 0.570 RESID 22 (G): H 7.640 7.640 7.444 0.196 RESID 23 (V): N 119.820 119.820 120.535 -0.715 RESID 23 (V): HA 3.600 3.600 3.893 -0.293 RESID 23 (V): CA 62.180 62.180 63.028 -0.848 RESID 23 (V): CB 31.880 31.880 32.174 -0.294 RESID 23 (V): H 7.360 7.360 7.476 -0.116 RESID 24 (N): N 126.540 126.540 125.169 1.371 RESID 24 (N): HA 4.320 4.320 4.665 -0.345 RESID 24 (N): CA 53.870 53.870 53.115 0.755 RESID 24 (N): CB 39.540 39.540 40.167 -0.627 RESID 24 (N): H 8.870 8.870 8.331 0.539 RESID 25 (I): N 121.160 121.160 122.424 -1.264 RESID 25 (I): HA 3.640 3.640 3.750 -0.110 RESID 25 (I): CA 64.570 64.570 64.766 -0.196 RESID 25 (I): CB 38.480 38.480 38.224 0.256 RESID 25 (I): H 8.540 8.540 8.624 -0.084 RESID 26 (V): N 119.560 119.560 118.633 0.927 RESID 26 (V): HA 3.620 3.620 3.755 -0.135 RESID 26 (V): CA 65.850 65.850 66.567 -0.717 RESID 26 (V): CB 31.490 31.490 31.085 0.405 RESID 26 (V): H 7.520 7.520 7.835 -0.315 RESID 27 (K): N 117.100 117.100 119.365 -2.265 RESID 27 (K): HA 4.070 4.070 4.015 0.055 RESID 27 (K): CA 58.180 58.180 59.062 -0.882 RESID 27 (K): CB 32.350 32.350 31.619 0.731 RESID 27 (K): H 7.610 7.610 7.382 0.228 RESID 28 (R): N 117.290 117.290 116.864 0.426 RESID 28 (R): HA 3.800 3.800 4.208 -0.408 RESID 28 (R): CA 59.510 59.510 58.628 0.882 RESID 28 (R): CB 30.540 30.540 30.145 0.395 RESID 28 (R): H 8.490 8.490 8.311 0.179 RESID 29 (K): N 117.320 117.320 119.593 -2.273 RESID 29 (K): HA 3.990 3.990 4.243 -0.253 RESID 29 (K): CA 59.170 59.170 59.692 -0.522 RESID 29 (K): CB 31.870 31.870 32.599 -0.729 RESID 29 (K): H 7.690 7.690 7.407 0.283 RESID 30 (L): N 117.730 117.730 115.332 2.398 RESID 30 (L): HA 4.020 4.020 4.580 -0.560 RESID 30 (L): CA 56.650 56.650 56.728 -0.078 RESID 30 (L): CB 41.920 41.920 41.116 0.804 RESID 30 (L): H 7.150 7.150 7.503 -0.353 RESID 31 (A): N 119.060 119.060 120.029 -0.969 RESID 31 (A): HA 4.110 4.110 4.394 -0.284 RESID 31 (A): CA 54.360 54.360 54.631 -0.271 RESID 31 (A): CB 19.580 19.580 18.448 1.132 RESID 31 (A): H 8.550 8.550 7.926 0.624 RESID 32 (A): N 114.400 114.400 119.880 -5.480 RESID 32 (A): HA 4.100 4.100 4.270 -0.170 RESID 32 (A): CA 53.060 53.060 53.446 -0.386 RESID 32 (A): CB 18.400 18.400 19.847 -1.447 RESID 32 (A): H 7.310 7.310 7.640 -0.330 RESID 33 (H): N 115.590 115.590 116.985 -1.395 RESID 33 (H): HA 4.940 4.940 4.842 0.098 RESID 33 (H): CA 53.230 53.230 55.539 -2.309 RESID 33 (H): CB 28.000 28.000 29.576 -1.575 RESID 33 (H): H 7.590 7.590 7.760 -0.170 RESID 34 (D): N 116.060 116.060 119.261 -3.201 RESID 34 (D): HA 3.930 3.930 4.559 -0.629 RESID 34 (D): CA 54.270 54.270 55.421 -1.151 RESID 34 (D): CB 40.560 40.560 41.583 -1.023 RESID 34 (D): H 7.210 7.210 8.313 -1.103 RESID 35 (N): N 116.630 116.630 116.460 0.170 RESID 35 (N): HA 4.180 4.180 4.348 -0.168 RESID 35 (N): CA 53.220 53.220 53.595 -0.375 RESID 35 (N): CB 37.190 37.190 37.500 -0.310 RESID 35 (N): H 8.940 8.940 8.576 0.364 RESID 36 (L): N 117.170 117.170 122.046 -4.876 RESID 36 (L): HA 4.280 4.280 4.393 -0.113 RESID 36 (L): CA 56.760 56.760 55.344 1.416 RESID 36 (L): CB 42.220 42.220 42.382 -0.162 RESID 36 (L): H 6.810 6.810 7.842 -1.032 RESID 37 (K): N 126.000 126.000 127.787 -1.787 RESID 37 (K): HA 5.570 5.570 4.479 1.091 RESID 37 (K): CA 54.510 54.510 55.569 -1.059 RESID 37 (K): CB 35.780 35.780 33.479 2.301 RESID 37 (K): H 9.400 9.400 8.005 1.395 RESID 38 (L): N 121.140 121.140 126.598 -5.458 RESID 38 (L): HA 5.530 5.530 5.643 -0.113 RESID 38 (L): CA 52.080 52.080 51.977 0.103 RESID 38 (L): CB 46.180 46.180 43.843 2.337 RESID 38 (L): H 9.290 9.290 8.409 0.881 RESID 39 (T): N 119.420 119.420 118.758 0.662 RESID 39 (T): HA 5.210 5.210 4.977 0.233 RESID 39 (T): CA 62.310 62.310 61.939 0.371 RESID 39 (T): CB 69.740 69.740 70.997 -1.257 RESID 39 (T): H 9.120 9.120 8.234 0.886 RESID 40 (I): N 127.450 127.450 127.179 0.271 RESID 40 (I): HA 4.850 4.850 4.607 0.243 RESID 40 (I): CA 60.870 60.870 59.543 1.327 RESID 40 (I): CB 39.530 39.530 37.936 1.594 RESID 40 (I): H 8.510 8.510 9.360 -0.850 RESID 41 (T): N 119.150 119.150 120.478 -1.328 RESID 41 (T): HA 4.420 4.420 4.687 -0.267 RESID 41 (T): CA 60.460 60.460 61.020 -0.560 RESID 41 (T): CB 71.140 71.140 71.397 -0.257 RESID 41 (T): H 8.600 8.600 8.941 -0.341 RESID 42 (Q): N 125.710 125.710 124.716 0.994 RESID 42 (Q): HA 4.150 4.150 4.445 -0.295 RESID 42 (Q): CA 54.000 54.000 54.264 -0.264 RESID 42 (Q): CB 29.920 29.920 31.482 -1.562 RESID 42 (Q): H 9.100 9.100 8.282 0.818 RESID 43 (E): N 126.630 126.630 123.713 2.917 RESID 43 (E): HA 4.310 4.310 4.544 -0.234 RESID 43 (E): CA 54.320 54.320 55.734 -1.415 RESID 43 (E): CB 30.850 30.850 30.789 0.061 RESID 43 (E): H 8.780 8.780 8.191 0.589 RESID 44 (G): N 116.100 116.100 114.422 1.678 RESID 44 (G): CA 47.090 47.090 45.337 1.753 RESID 44 (G): H 8.990 8.990 8.304 0.686 RESID 45 (N): N 123.630 123.630 121.083 2.547 RESID 45 (N): HA 4.750 4.750 4.699 0.051 RESID 45 (N): CA 52.670 52.670 53.073 -0.403 RESID 45 (N): CB 38.590 38.590 39.845 -1.255 RESID 45 (N): H 8.740 8.740 8.735 0.005 RESID 46 (K): N 119.030 119.030 120.850 -1.820 RESID 46 (K): HA 4.850 4.850 4.889 -0.039 RESID 46 (K): CA 54.960 54.960 55.123 -0.163 RESID 46 (K): CB 34.080 34.080 34.238 -0.158 RESID 46 (K): H 7.840 7.840 7.501 0.339 RESID 47 (F): N 125.000 125.000 127.603 -2.603 RESID 47 (F): HA 4.660 4.660 5.192 -0.532 RESID 47 (F): CA 55.930 55.930 56.246 -0.316 RESID 47 (F): CB 42.540 42.540 43.510 -0.970 RESID 47 (F): H 9.120 9.120 8.566 0.554 RESID 48 (T): N 113.720 113.720 122.364 -8.644 RESID 48 (T): HA 4.730 4.730 5.558 -0.828 RESID 48 (T): CA 61.700 61.700 61.408 0.292 RESID 48 (T): CB 69.690 69.690 70.968 -1.278 RESID 48 (T): H 8.330 8.330 9.463 -1.133 RESID 49 (V): N 126.120 126.120 121.882 4.238 RESID 49 (V): HA 4.680 4.680 5.388 -0.708 RESID 49 (V): CA 60.930 60.930 58.953 1.977 RESID 49 (V): CB 34.310 34.310 33.979 0.331 RESID 49 (V): H 9.590 9.590 8.883 0.707 RESID 50 (K): N 125.610 125.610 127.297 -1.687 RESID 50 (K): HA 4.860 4.860 4.449 0.411 RESID 50 (K): CA 55.140 55.140 55.298 -0.158 RESID 50 (K): CB 32.410 32.410 33.369 -0.959 RESID 50 (K): H 9.130 9.130 8.299 0.831 RESID 51 (E): N 128.610 128.610 126.978 1.632 RESID 51 (E): HA 4.890 4.890 5.209 -0.319 RESID 51 (E): CA 55.130 55.130 54.819 0.311 RESID 51 (E): CB 31.680 31.680 32.669 -0.989 RESID 51 (E): H 9.040 9.040 8.491 0.549 RESID 52 (S): N 120.190 120.190 121.393 -1.203 RESID 52 (S): HA 5.480 5.480 4.873 0.607 RESID 52 (S): CA 56.040 56.040 57.170 -1.130 RESID 52 (S): CB 64.850 64.850 64.947 -0.097 RESID 52 (S): H 8.980 8.980 8.276 0.704 RESID 53 (S): N 119.490 119.490 120.988 -1.498 RESID 53 (S): HA 4.930 4.930 4.978 -0.048 RESID 53 (S): CA 56.570 56.570 55.300 1.270 RESID 53 (S): CB 68.030 68.030 65.221 2.809 RESID 53 (S): H 9.110 9.110 8.577 0.533 RESID 54 (A): N 117.940 117.940 123.012 -5.072 RESID 54 (A): HA 4.010 4.010 4.110 -0.100 RESID 54 (A): CA 53.400 53.400 54.168 -0.768 RESID 54 (A): CB 18.670 18.670 18.682 -0.012 RESID 54 (A): H 9.160 9.160 8.607 0.553 RESID 55 (F): N 109.930 109.930 115.256 -5.326 RESID 55 (F): HA 4.400 4.400 4.835 -0.435 RESID 55 (F): CA 59.280 59.280 57.370 1.910 RESID 55 (F): CB 40.640 40.640 39.758 0.882 RESID 55 (F): H 8.090 8.090 7.312 0.778 RESID 56 (R): N 110.650 110.650 118.879 -8.229 RESID 56 (R): HA 4.620 4.620 4.627 -0.007 RESID 56 (R): CA 55.290 55.290 54.938 0.352 RESID 56 (R): CB 30.110 30.110 33.506 -3.396 RESID 56 (R): H 7.410 7.410 7.843 -0.433 RESID 57 (N): N 116.560 116.560 120.592 -4.032 RESID 57 (N): HA 5.880 5.880 5.197 0.683 RESID 57 (N): CA 52.510 52.510 52.935 -0.425 RESID 57 (N): CB 40.590 40.590 41.093 -0.503 RESID 57 (N): H 8.400 8.400 8.511 -0.111 RESID 58 (I): N 115.310 115.310 120.639 -5.329 RESID 58 (I): HA 4.840 4.840 4.663 0.177 RESID 58 (I): CA 59.420 59.420 60.419 -0.999 RESID 58 (I): CB 43.320 43.320 42.189 1.131 RESID 58 (I): H 8.930 8.930 8.398 0.532 RESID 59 (E): N 121.660 121.660 123.823 -2.163 RESID 59 (E): HA 5.270 5.270 4.931 0.339 RESID 59 (E): CA 54.740 54.740 54.670 0.070 RESID 59 (E): CB 32.490 32.490 32.005 0.485 RESID 59 (E): H 8.520 8.520 8.386 0.134 RESID 60 (V): N 126.240 126.240 123.959 2.281 RESID 60 (V): HA 4.380 4.380 4.412 -0.032 RESID 60 (V): CA 60.910 60.910 60.923 -0.013 RESID 60 (V): CB 34.970 34.970 34.161 0.809 RESID 60 (V): H 9.410 9.410 8.413 0.997 RESID 61 (V): N 123.830 123.830 127.400 -3.570 RESID 61 (V): HA 5.080 5.080 5.124 -0.044 RESID 61 (V): CA 59.630 59.630 59.991 -0.361 RESID 61 (V): CB 34.130 34.130 33.974 0.156 RESID 61 (V): H 8.150 8.150 8.162 -0.012 RESID 62 (F): N 120.290 120.290 128.567 -8.277 RESID 62 (F): HA 4.810 4.810 5.058 -0.247 RESID 62 (F): CA 54.990 54.990 55.273 -0.283 RESID 62 (F): CB 41.030 41.030 42.662 -1.632 RESID 62 (F): H 8.460 8.460 9.570 -1.110 RESID 63 (E): N 118.730 118.730 118.654 0.076 RESID 63 (E): HA 5.280 5.280 4.599 0.681 RESID 63 (E): CA 52.970 52.970 54.251 -1.281 RESID 63 (E): CB 32.210 32.210 33.900 -1.690 RESID 63 (E): H 9.550 9.550 8.402 1.148 RESID 64 (L): N 123.330 123.330 125.899 -2.569 RESID 64 (L): HA 4.440 4.440 4.045 0.395 RESID 64 (L): CA 56.010 56.010 56.432 -0.422 RESID 64 (L): CB 41.010 41.010 41.023 -0.014 RESID 64 (L): H 8.820 8.820 8.503 0.317 RESID 65 (G): N 107.110 107.110 112.610 -5.500 RESID 65 (G): CA 45.720 45.720 45.017 0.703 RESID 65 (G): H 9.290 9.290 8.458 0.832 RESID 66 (V): N 120.770 120.770 124.452 -3.682 RESID 66 (V): HA 4.310 4.310 4.245 0.065 RESID 66 (V): CA 61.880 61.880 61.981 -0.101 RESID 66 (V): CB 32.490 32.490 31.858 0.632 RESID 66 (V): H 7.930 7.930 7.601 0.329 RESID 67 (T): N 128.110 128.110 123.085 5.025 RESID 67 (T): HA 4.260 4.260 4.938 -0.678 RESID 67 (T): CA 63.800 63.800 61.955 1.845 RESID 67 (T): CB 68.540 68.540 69.651 -1.111 RESID 67 (T): H 8.740 8.740 8.352 0.388 RESID 68 (F): N 124.070 124.070 123.569 0.501 RESID 68 (F): HA 5.060 5.060 5.036 0.024 RESID 68 (F): CA 55.500 55.500 55.816 -0.316 RESID 68 (F): CB 41.700 41.700 41.509 0.191 RESID 68 (F): H 9.510 9.510 8.124 1.386 RESID 69 (N): N 114.950 114.950 119.736 -4.786 RESID 69 (N): HA 5.590 5.590 5.049 0.541 RESID 69 (N): CA 51.210 51.210 52.718 -1.508 RESID 69 (N): CB 40.310 40.310 39.801 0.509 RESID 69 (N): H 8.380 8.380 8.646 -0.266 RESID 70 (Y): N 121.350 121.350 128.053 -6.703 RESID 70 (Y): HA 4.580 4.580 4.946 -0.366 RESID 70 (Y): CA 57.050 57.050 57.241 -0.191 RESID 70 (Y): CB 42.920 42.920 42.306 0.614 RESID 70 (Y): H 8.840 8.840 9.082 -0.242 RESID 71 (N): N 122.380 122.380 122.126 0.254 RESID 71 (N): HA 5.300 5.300 5.574 -0.274 RESID 71 (N): CA 50.690 50.690 51.763 -1.073 RESID 71 (N): CB 39.710 39.710 42.303 -2.594 RESID 71 (N): H 7.700 7.700 7.796 -0.096 RESID 72 (L): N 119.670 119.670 122.224 -2.554 RESID 72 (L): HA 3.920 3.920 4.499 -0.579 RESID 72 (L): CA 53.870 53.870 53.943 -0.073 RESID 72 (L): CB 42.430 42.430 43.215 -0.785 RESID 72 (L): H 8.940 8.940 8.329 0.611 RESID 73 (A): N 119.960 119.960 121.719 -1.759 RESID 73 (A): HA 3.650 3.650 4.188 -0.538 RESID 73 (A): CA 53.880 53.880 53.968 -0.088 RESID 73 (A): CB 17.180 17.180 18.129 -0.949 RESID 73 (A): H 8.990 8.990 8.432 0.558 RESID 74 (D): N 111.540 111.540 117.759 -6.219 RESID 74 (D): HA 4.260 4.260 4.552 -0.292 RESID 74 (D): CA 52.380 52.380 55.133 -2.753 RESID 74 (D): CB 39.780 39.780 41.117 -1.337 RESID 74 (D): H 7.020 7.020 8.508 -1.488 RESID 75 (G): N 107.000 107.000 107.193 -0.193 RESID 75 (G): CA 44.450 44.450 44.684 -0.234 RESID 75 (G): H 7.840 7.840 7.737 0.103 RESID 76 (T): N 117.960 117.960 116.722 1.238 RESID 76 (T): HA 3.650 3.650 4.473 -0.823 RESID 76 (T): CA 64.550 64.550 61.538 3.012 RESID 76 (T): CB 67.610 67.610 70.011 -2.401 RESID 76 (T): H 7.680 7.680 7.749 -0.069 RESID 77 (E): N 128.000 128.000 127.068 0.932 RESID 77 (E): HA 4.560 4.560 5.360 -0.800 RESID 77 (E): CA 56.570 56.570 54.429 2.141 RESID 77 (E): CB 31.150 31.150 30.825 0.325 RESID 77 (E): H 8.640 8.640 8.668 -0.028 RESID 78 (L): N 123.760 123.760 122.819 0.941 RESID 78 (L): HA 5.250 5.250 4.971 0.279 RESID 78 (L): CA 52.490 52.490 52.619 -0.129 RESID 78 (L): CB 46.070 46.070 44.495 1.575 RESID 78 (L): H 9.220 9.220 8.939 0.281 RESID 79 (R): N 117.190 117.190 122.181 -4.991 RESID 79 (R): HA 5.320 5.320 4.752 0.568 RESID 79 (R): CA 54.120 54.120 54.755 -0.635 RESID 79 (R): CB 33.520 33.520 31.812 1.708 RESID 79 (R): H 8.410 8.410 8.136 0.274 RESID 80 (G): N 113.350 113.350 114.309 -0.959 RESID 80 (G): CA 46.620 46.620 45.558 1.062 RESID 80 (G): H 8.820 8.820 8.001 0.819 RESID 81 (T): N 104.250 104.250 110.929 -6.679 RESID 81 (T): HA 4.510 4.510 4.568 -0.058 RESID 81 (T): CA 58.690 58.690 61.686 -2.996 RESID 81 (T): CB 72.560 72.560 71.308 1.252 RESID 81 (T): H 6.710 6.710 8.114 -1.404 RESID 82 (W): N 118.870 118.870 120.551 -1.681 RESID 82 (W): HA 5.270 5.270 5.404 -0.134 RESID 82 (W): CA 55.490 55.490 56.552 -1.062 RESID 82 (W): CB 33.880 33.880 33.391 0.489 RESID 82 (W): H 9.080 9.080 9.021 0.059 RESID 83 (S): N 113.700 113.700 114.064 -0.364 RESID 83 (S): HA 4.700 4.700 4.795 -0.095 RESID 83 (S): CA 57.220 57.220 58.020 -0.799 RESID 83 (S): CB 65.420 65.420 65.443 -0.023 RESID 83 (S): H 9.010 9.010 9.188 -0.178 RESID 84 (L): N 124.080 124.080 127.850 -3.770 RESID 84 (L): HA 5.120 5.120 4.872 0.248 RESID 84 (L): CA 54.090 54.090 54.997 -0.907 RESID 84 (L): CB 44.690 44.690 43.187 1.504 RESID 84 (L): H 8.900 8.900 8.647 0.253 RESID 85 (E): N 126.190 126.190 126.002 0.188 RESID 85 (E): HA 4.540 4.540 4.701 -0.161 RESID 85 (E): CA 54.770 54.770 55.222 -0.452 RESID 85 (E): CB 30.930 30.930 33.306 -2.376 RESID 85 (E): H 8.920 8.920 8.923 -0.003 RESID 86 (G): N 115.800 115.800 114.381 1.419 RESID 86 (G): CA 47.380 47.380 47.355 0.025 RESID 86 (G): H 9.010 9.010 8.894 0.116 RESID 87 (N): N 121.240 121.240 121.036 0.204 RESID 87 (N): HA 4.760 4.760 4.878 -0.118 RESID 87 (N): CA 52.420 52.420 52.865 -0.445 RESID 87 (N): CB 38.530 38.530 40.350 -1.820 RESID 87 (N): H 8.710 8.710 8.604 0.106 RESID 88 (K): N 116.790 116.790 120.348 -3.558 RESID 88 (K): HA 4.920 4.920 4.732 0.188 RESID 88 (K): CA 55.180 55.180 55.194 -0.014 RESID 88 (K): CB 35.580 35.580 37.156 -1.576 RESID 88 (K): H 7.950 7.950 8.126 -0.176 RESID 89 (L): N 121.450 121.450 122.811 -1.361 RESID 89 (L): HA 4.920 4.920 4.570 0.350 RESID 89 (L): CA 52.930 52.930 54.459 -1.529 RESID 89 (L): CB 43.690 43.690 43.669 0.021 RESID 89 (L): H 8.420 8.420 8.878 -0.458 RESID 90 (I): N 123.300 123.300 124.309 -1.009 RESID 90 (I): HA 4.590 4.590 4.174 0.416 RESID 90 (I): CA 59.410 59.410 57.972 1.438 RESID 90 (I): CB 38.110 38.110 38.613 -0.503 RESID 90 (I): H 9.560 9.560 8.925 0.635 RESID 91 (G): N 120.120 120.120 112.102 8.018 RESID 91 (G): CA 44.470 44.470 43.191 1.279 RESID 91 (G): H 9.740 9.740 7.843 1.897 RESID 92 (K): N 126.120 126.120 126.003 0.117 RESID 92 (K): HA 4.680 4.680 5.171 -0.491 RESID 92 (K): CA 55.060 55.060 54.407 0.653 RESID 92 (K): CB 33.350 33.350 36.848 -3.498 RESID 92 (K): H 7.720 7.720 8.419 -0.699 RESID 93 (F): N 120.950 120.950 122.162 -1.212 RESID 93 (F): HA 4.990 4.990 4.772 0.218 RESID 93 (F): CA 55.450 55.450 56.905 -1.455 RESID 93 (F): CB 43.650 43.650 43.063 0.587 RESID 93 (F): H 8.290 8.290 8.149 0.141 RESID 94 (K): N 118.490 118.490 121.955 -3.465 RESID 94 (K): HA 4.980 4.980 5.507 -0.527 RESID 94 (K): CA 54.660 54.660 54.666 -0.006 RESID 94 (K): CB 36.030 36.030 35.882 0.148 RESID 94 (K): H 8.770 8.770 8.125 0.645 RESID 95 (R): N 121.240 121.240 123.714 -2.474 RESID 95 (R): HA 4.710 4.710 4.261 0.449 RESID 95 (R): CA 55.870 55.870 57.764 -1.894 RESID 95 (R): CB 31.260 31.260 30.812 0.448 RESID 95 (R): H 8.660 8.660 8.248 0.412 RESID 96 (T): N 115.940 115.940 116.768 -0.828 RESID 96 (T): HA 4.000 4.000 4.199 -0.199 RESID 96 (T): CA 63.560 63.560 64.281 -0.721 RESID 96 (T): CB 67.770 67.770 68.918 -1.149 RESID 96 (T): H 8.430 8.430 8.863 -0.433 RESID 97 (D): N 119.670 119.670 121.038 -1.368 RESID 97 (D): HA 4.230 4.230 4.476 -0.246 RESID 97 (D): CA 55.520 55.520 56.138 -0.618 RESID 97 (D): CB 38.360 38.360 40.431 -2.071 RESID 97 (D): H 9.000 9.000 8.413 0.587 RESID 98 (N): N 114.990 114.990 117.464 -2.474 RESID 98 (N): HA 4.680 4.680 4.801 -0.121 RESID 98 (N): CA 51.220 51.220 53.167 -1.947 RESID 98 (N): CB 38.980 38.980 39.911 -0.931 RESID 98 (N): H 8.580 8.580 8.419 0.161 RESID 99 (G): N 106.800 106.800 108.442 -1.642 RESID 99 (G): CA 45.880 45.880 44.881 0.999 RESID 99 (G): H 7.730 7.730 8.392 -0.662 RESID 100 (N): N 117.650 117.650 119.009 -1.359 RESID 100 (N): HA 4.630 4.630 4.511 0.119 RESID 100 (N): CA 52.450 52.450 54.087 -1.637 RESID 100 (N): CB 38.950 38.950 38.807 0.143 RESID 100 (N): H 8.380 8.380 8.241 0.139 RESID 101 (E): N 118.040 118.040 123.874 -5.834 RESID 101 (E): HA 4.690 4.690 4.320 0.370 RESID 101 (E): CA 56.420 56.420 56.342 0.078 RESID 101 (E): CB 31.470 31.470 30.099 1.371 RESID 101 (E): H 8.650 8.650 8.613 0.037 RESID 102 (L): N 123.950 123.950 128.231 -4.281 RESID 102 (L): HA 5.080 5.080 5.110 -0.030 RESID 102 (L): CA 54.980 54.980 53.730 1.250 RESID 102 (L): CB 45.410 45.410 45.821 -0.411 RESID 102 (L): H 8.880 8.880 7.991 0.889 RESID 103 (N): N 121.950 121.950 122.741 -0.791 RESID 103 (N): HA 5.580 5.580 5.437 0.143 RESID 103 (N): CA 51.680 51.680 52.186 -0.506 RESID 103 (N): CB 41.720 41.720 41.648 0.072 RESID 103 (N): H 8.440 8.440 8.446 -0.006 RESID 104 (T): N 115.340 115.340 117.687 -2.347 RESID 104 (T): HA 5.560 5.560 5.132 0.428 RESID 104 (T): CA 57.860 57.860 60.004 -2.144 RESID 104 (T): CB 69.970 69.970 70.667 -0.697 RESID 104 (T): H 8.990 8.990 8.857 0.133 RESID 105 (V): N 125.550 125.550 125.860 -0.310 RESID 105 (V): HA 5.340 5.340 4.784 0.556 RESID 105 (V): CA 60.350 60.350 59.224 1.126 RESID 105 (V): CB 36.330 36.330 34.386 1.944 RESID 105 (V): H 8.080 8.080 8.325 -0.245 RESID 106 (R): N 123.070 123.070 123.696 -0.626 RESID 106 (R): HA 5.010 5.010 4.927 0.083 RESID 106 (R): CA 54.550 54.550 55.019 -0.469 RESID 106 (R): CB 34.020 34.020 32.984 1.036 RESID 106 (R): H 9.420 9.420 8.368 1.052 RESID 107 (E): N 118.990 118.990 122.877 -3.887 RESID 107 (E): HA 4.850 4.850 4.734 0.116 RESID 107 (E): CA 54.070 54.070 55.373 -1.303 RESID 107 (E): CB 33.990 33.990 34.655 -0.665 RESID 107 (E): H 8.530 8.530 8.518 0.012 RESID 108 (I): N 122.850 122.850 121.748 1.102 RESID 108 (I): HA 4.740 4.740 4.576 0.164 RESID 108 (I): CA 58.550 58.550 60.210 -1.660 RESID 108 (I): CB 36.080 36.080 40.632 -4.551 RESID 108 (I): H 8.790 8.790 8.502 0.288 RESID 109 (I): N 128.170 128.170 128.941 -0.771 RESID 109 (I): HA 4.170 4.170 4.457 -0.287 RESID 109 (I): CA 60.390 60.390 60.066 0.324 RESID 109 (I): CB 38.780 38.780 38.883 -0.103 RESID 109 (I): H 8.830 8.830 8.688 0.142 RESID 110 (G): N 117.990 117.990 117.917 0.073 RESID 110 (G): CA 47.160 47.160 46.892 0.268 RESID 110 (G): H 9.070 9.070 8.799 0.271 RESID 111 (D): N 122.420 122.420 126.775 -4.355 RESID 111 (D): HA 4.690 4.690 4.976 -0.286 RESID 111 (D): CA 53.830 53.830 53.554 0.276 RESID 111 (D): CB 41.200 41.200 41.681 -0.481 RESID 111 (D): H 8.680 8.680 8.447 0.233 RESID 112 (E): N 116.940 116.940 117.335 -0.395 RESID 112 (E): HA 5.060 5.060 4.881 0.179 RESID 112 (E): CA 54.960 54.960 54.708 0.252 RESID 112 (E): CB 32.750 32.750 33.077 -0.327 RESID 112 (E): H 7.880 7.880 8.046 -0.166 RESID 113 (L): N 122.220 122.220 124.876 -2.656 RESID 113 (L): HA 4.300 4.300 4.159 0.141 RESID 113 (L): CA 53.740 53.740 54.778 -1.038 RESID 113 (L): CB 41.550 41.550 43.058 -1.508 RESID 113 (L): H 7.820 7.820 8.481 -0.661 RESID 114 (V): N 126.870 126.870 116.867 10.003 RESID 114 (V): HA 4.440 4.440 5.019 -0.579 RESID 114 (V): CA 61.630 61.630 59.425 2.205 RESID 114 (V): CB 32.880 32.880 35.525 -2.645 RESID 114 (V): H 9.260 9.260 8.823 0.437 RESID 115 (Q): N 128.730 128.730 123.823 4.907 RESID 115 (Q): HA 5.710 5.710 5.061 0.649 RESID 115 (Q): CA 52.880 52.880 54.644 -1.764 RESID 115 (Q): CB 29.350 29.350 32.510 -3.160 RESID 115 (Q): H 9.330 9.330 8.258 1.072 RESID 116 (T): N 119.280 119.280 123.075 -3.795 RESID 116 (T): HA 4.860 4.860 4.923 -0.063 RESID 116 (T): CA 60.640 60.640 61.888 -1.248 RESID 116 (T): CB 69.900 69.900 70.163 -0.263 RESID 116 (T): H 8.730 8.730 8.642 0.088 RESID 117 (Y): N 125.080 125.080 122.229 2.851 RESID 117 (Y): HA 5.130 5.130 5.224 -0.094 RESID 117 (Y): CA 54.280 54.280 56.405 -2.125 RESID 117 (Y): CB 42.420 42.420 41.684 0.736 RESID 117 (Y): H 9.340 9.340 9.427 -0.087 RESID 118 (V): N 118.870 118.870 121.295 -2.425 RESID 118 (V): HA 5.270 5.270 4.934 0.336 RESID 118 (V): CA 61.600 61.600 60.471 1.129 RESID 118 (V): CB 34.520 34.520 32.359 2.160 RESID 118 (V): H 9.110 9.110 9.427 -0.317 RESID 119 (Y): N 126.230 126.230 129.217 -2.987 RESID 119 (Y): HA 4.820 4.820 4.931 -0.111 RESID 119 (Y): CA 57.640 57.640 56.261 1.379 RESID 119 (Y): CB 43.290 43.290 41.140 2.150 RESID 119 (Y): H 9.000 9.000 9.448 -0.448 RESID 120 (E): N 124.300 124.300 127.665 -3.365 RESID 120 (E): HA 3.330 3.330 3.771 -0.441 RESID 120 (E): CA 55.590 55.590 57.151 -1.561 RESID 120 (E): CB 28.430 28.430 27.597 0.833 RESID 120 (E): H 9.490 9.490 9.328 0.162 RESID 121 (G): N 100.550 100.550 103.687 -3.137 RESID 121 (G): CA 45.060 45.060 45.262 -0.202 RESID 121 (G): H 8.320 8.320 8.737 -0.417 RESID 122 (V): N 122.020 122.020 124.056 -2.036 RESID 122 (V): HA 4.130 4.130 4.133 -0.003 RESID 122 (V): CA 62.200 62.200 62.091 0.109 RESID 122 (V): CB 32.490 32.490 31.834 0.656 RESID 122 (V): H 8.280 8.280 7.620 0.660 RESID 123 (E): N 125.550 125.550 129.500 -3.950 RESID 123 (E): HA 5.670 5.670 5.260 0.410 RESID 123 (E): CA 53.570 53.570 55.087 -1.517 RESID 123 (E): CB 32.600 32.600 30.937 1.663 RESID 123 (E): H 8.580 8.580 8.786 -0.206 RESID 124 (A): N 124.610 124.610 129.924 -5.314 RESID 124 (A): HA 5.030 5.030 4.886 0.144 RESID 124 (A): CA 50.150 50.150 50.581 -0.431 RESID 124 (A): CB 23.570 23.570 22.530 1.040 RESID 124 (A): H 9.170 9.170 9.190 -0.020 RESID 125 (K): N 114.180 114.180 118.119 -3.939 RESID 125 (K): HA 5.400 5.400 5.318 0.082 RESID 125 (K): CA 54.350 54.350 54.649 -0.299 RESID 125 (K): CB 37.640 37.640 36.165 1.475 RESID 125 (K): H 8.550 8.550 8.668 -0.118 RESID 126 (R): N 117.910 117.910 120.784 -2.874 RESID 126 (R): HA 4.680 4.680 4.495 0.185 RESID 126 (R): CA 56.600 56.600 55.049 1.551 RESID 126 (R): CB 33.400 33.400 32.885 0.515 RESID 126 (R): H 9.050 9.050 8.003 1.047 RESID 127 (I): N 121.400 121.400 125.693 -4.293 RESID 127 (I): HA 4.920 4.920 4.362 0.558 RESID 127 (I): CA 60.960 60.960 60.416 0.543 RESID 127 (I): CB 39.800 39.800 38.330 1.470 RESID 127 (I): H 8.650 8.650 8.432 0.218 RESID 128 (F): N 125.030 125.030 127.977 -2.947 RESID 128 (F): HA 5.170 5.170 5.054 0.116 RESID 128 (F): CA 55.610 55.610 56.620 -1.010 RESID 128 (F): CB 42.680 42.680 40.430 2.250 RESID 128 (F): H 10.010 10.010 8.757 1.253 RESID 129 (K): N 117.030 117.030 122.337 -5.307 RESID 129 (K): HA 5.250 5.250 5.000 0.250 RESID 129 (K): CA 54.170 54.170 53.742 0.427 RESID 129 (K): CB 36.400 36.400 36.309 0.091 RESID 129 (K): H 8.810 8.810 8.758 0.052 RESID 130 (K): N 121.620 121.620 123.438 -1.818 RESID 130 (K): HA 4.110 4.110 4.107 0.003 RESID 130 (K): CA 56.870 56.870 58.082 -1.212 RESID 130 (K): CB 32.660 32.660 32.422 0.238 RESID 130 (K): H 9.030 9.030 9.034 -0.004 N HA C CA CB H RESID -3 (V): 1.782 -0.791 ----- 0.132 -1.788 -1.064 RESID -2 (G): -0.244 ----- ----- 0.579 ----- -0.470 RESID -1 (T): -2.977 -0.058 ----- -0.705 0.080 -0.112 RESID 0 (Q): -6.729 -0.175 ----- -0.920 -1.158 -0.172 RESID 1 (A): -0.931 -0.437 ----- 0.602 -0.433 -0.273 RESID 2 (F): -6.928 -0.323 ----- 0.320 0.003 0.142 RESID 3 (D): -0.773 -0.127 ----- -0.395 0.243 -0.935 RESID 4 (S): 2.236 -0.486 ----- 1.543 -1.015 -0.489 RESID 5 (T): -3.062 0.098 ----- 0.701 -0.940 -0.007 RESID 6 (W): -0.295 -0.103 ----- -0.050 0.720 0.170 RESID 7 (K): 0.029 0.345 ----- -0.323 -0.216 0.556 RESID 8 (V): 4.472 -0.774 ----- -0.799 -0.075 0.578 RESID 9 (D): -2.225 -0.016 ----- 0.011 3.485 1.250 RESID 10 (R): -4.036 0.229 ----- -0.561 -0.418 -0.106 RESID 11 (S): -3.045 0.398 ----- -0.180 -0.796 0.146 RESID 12 (E): 0.739 -0.022 ----- -1.050 -0.078 0.482 RESID 13 (N): 0.309 0.181 ----- -0.700 1.176 0.224 RESID 14 (Y): -1.519 0.280 ----- -2.066 1.451 -0.434 RESID 15 (D): 1.772 -0.059 ----- 0.304 1.091 -0.330 RESID 16 (K): -2.178 -0.106 ----- -0.693 -1.202 0.477 RESID 17 (F): -1.498 -0.211 ----- -0.358 1.282 0.089 RESID 18 (M): 0.080 -0.578 ----- 1.306 2.548 -0.093 RESID 19 (E): -0.760 -0.216 ----- 0.056 0.144 0.384 RESID 20 (K): 1.816 0.001 ----- -1.855 -0.888 0.173 RESID 21 (M): -0.843 -0.622 ----- -1.789 -0.703 -0.029 RESID 22 (G): 1.009 ----- ----- 0.570 ----- 0.196 RESID 23 (V): -0.715 -0.293 ----- -0.848 -0.294 -0.116 RESID 24 (N): 1.371 -0.345 ----- 0.755 -0.627 0.539 RESID 25 (I): -1.264 -0.110 ----- -0.196 0.256 -0.084 RESID 26 (V): 0.927 -0.135 ----- -0.717 0.405 -0.315 RESID 27 (K): -2.265 0.055 ----- -0.882 0.731 0.228 RESID 28 (R): 0.426 -0.408 ----- 0.882 0.395 0.179 RESID 29 (K): -2.273 -0.253 ----- -0.522 -0.729 0.283 RESID 30 (L): 2.398 -0.560 ----- -0.078 0.804 -0.353 RESID 31 (A): -0.969 -0.284 ----- -0.271 1.132 0.624 RESID 32 (A): -5.480 -0.170 ----- -0.386 -1.447 -0.330 RESID 33 (H): -1.395 0.098 ----- -2.309 -1.575 -0.170 RESID 34 (D): -3.201 -0.629 ----- -1.151 -1.023 -1.103 RESID 35 (N): 0.170 -0.168 ----- -0.375 -0.310 0.364 RESID 36 (L): -4.876 -0.113 ----- 1.416 -0.162 -1.032 RESID 37 (K): -1.787 1.091 ----- -1.059 2.301 1.395 RESID 38 (L): -5.458 -0.113 ----- 0.103 2.337 0.881 RESID 39 (T): 0.662 0.233 ----- 0.371 -1.257 0.886 RESID 40 (I): 0.271 0.243 ----- 1.327 1.594 -0.850 RESID 41 (T): -1.328 -0.267 ----- -0.560 -0.257 -0.341 RESID 42 (Q): 0.994 -0.295 ----- -0.264 -1.562 0.818 RESID 43 (E): 2.917 -0.234 ----- -1.415 0.061 0.589 RESID 44 (G): 1.678 ----- ----- 1.753 ----- 0.686 RESID 45 (N): 2.547 0.051 ----- -0.403 -1.255 0.005 RESID 46 (K): -1.820 -0.039 ----- -0.163 -0.158 0.339 RESID 47 (F): -2.603 -0.532 ----- -0.316 -0.970 0.554 RESID 48 (T): -8.644 -0.828 ----- 0.292 -1.278 -1.133 RESID 49 (V): 4.238 -0.708 ----- 1.977 0.331 0.707 RESID 50 (K): -1.687 0.411 ----- -0.158 -0.959 0.831 RESID 51 (E): 1.632 -0.319 ----- 0.311 -0.989 0.549 RESID 52 (S): -1.203 0.607 ----- -1.130 -0.097 0.704 RESID 53 (S): -1.498 -0.048 ----- 1.270 2.809 0.533 RESID 54 (A): -5.072 -0.100 ----- -0.768 -0.012 0.553 RESID 55 (F): -5.326 -0.435 ----- 1.910 0.882 0.778 RESID 56 (R): -8.229 -0.007 ----- 0.352 -3.396 -0.433 RESID 57 (N): -4.032 0.683 ----- -0.425 -0.503 -0.111 RESID 58 (I): -5.329 0.177 ----- -0.999 1.131 0.532 RESID 59 (E): -2.163 0.339 ----- 0.070 0.485 0.134 RESID 60 (V): 2.281 -0.032 ----- -0.013 0.809 0.997 RESID 61 (V): -3.570 -0.044 ----- -0.361 0.156 -0.012 RESID 62 (F): -8.277 -0.247 ----- -0.283 -1.632 -1.110 RESID 63 (E): 0.076 0.681 ----- -1.281 -1.690 1.148 RESID 64 (L): -2.569 0.395 ----- -0.422 -0.014 0.317 RESID 65 (G): -5.500 ----- ----- 0.703 ----- 0.832 RESID 66 (V): -3.682 0.065 ----- -0.101 0.632 0.329 RESID 67 (T): 5.025 -0.678 ----- 1.845 -1.111 0.388 RESID 68 (F): 0.501 0.024 ----- -0.316 0.191 1.386 RESID 69 (N): -4.786 0.541 ----- -1.508 0.509 -0.266 RESID 70 (Y): -6.703 -0.366 ----- -0.191 0.614 -0.242 RESID 71 (N): 0.254 -0.274 ----- -1.073 -2.594 -0.096 RESID 72 (L): -2.554 -0.579 ----- -0.073 -0.785 0.611 RESID 73 (A): -1.759 -0.538 ----- -0.088 -0.949 0.558 RESID 74 (D): -6.219 -0.292 ----- -2.753 -1.337 -1.488 RESID 75 (G): -0.193 ----- ----- -0.234 ----- 0.103 RESID 76 (T): 1.238 -0.823 ----- 3.012 -2.401 -0.069 RESID 77 (E): 0.932 -0.800 ----- 2.141 0.325 -0.028 RESID 78 (L): 0.941 0.279 ----- -0.129 1.575 0.281 RESID 79 (R): -4.991 0.568 ----- -0.635 1.708 0.274 RESID 80 (G): -0.959 ----- ----- 1.062 ----- 0.819 RESID 81 (T): -6.679 -0.058 ----- -2.996 1.252 -1.404 RESID 82 (W): -1.681 -0.134 ----- -1.062 0.489 0.059 RESID 83 (S): -0.364 -0.095 ----- -0.799 -0.023 -0.178 RESID 84 (L): -3.770 0.248 ----- -0.907 1.504 0.253 RESID 85 (E): 0.188 -0.161 ----- -0.452 -2.376 -0.003 RESID 86 (G): 1.419 ----- ----- 0.025 ----- 0.116 RESID 87 (N): 0.204 -0.118 ----- -0.445 -1.820 0.106 RESID 88 (K): -3.558 0.188 ----- -0.014 -1.576 -0.176 RESID 89 (L): -1.361 0.350 ----- -1.529 0.021 -0.458 RESID 90 (I): -1.009 0.416 ----- 1.438 -0.503 0.635 RESID 91 (G): 8.018 ----- ----- 1.279 ----- 1.897 RESID 92 (K): 0.117 -0.491 ----- 0.653 -3.498 -0.699 RESID 93 (F): -1.212 0.218 ----- -1.455 0.587 0.141 RESID 94 (K): -3.465 -0.527 ----- -0.006 0.148 0.645 RESID 95 (R): -2.474 0.449 ----- -1.894 0.448 0.412 RESID 96 (T): -0.828 -0.199 ----- -0.721 -1.149 -0.433 RESID 97 (D): -1.368 -0.246 ----- -0.618 -2.071 0.587 RESID 98 (N): -2.474 -0.121 ----- -1.947 -0.931 0.161 RESID 99 (G): -1.642 ----- ----- 0.999 ----- -0.662 RESID 100 (N): -1.359 0.119 ----- -1.637 0.143 0.139 RESID 101 (E): -5.834 0.370 ----- 0.078 1.371 0.037 RESID 102 (L): -4.281 -0.030 ----- 1.250 -0.411 0.889 RESID 103 (N): -0.791 0.143 ----- -0.506 0.072 -0.006 RESID 104 (T): -2.347 0.428 ----- -2.144 -0.697 0.133 RESID 105 (V): -0.310 0.556 ----- 1.126 1.944 -0.245 RESID 106 (R): -0.626 0.083 ----- -0.469 1.036 1.052 RESID 107 (E): -3.887 0.116 ----- -1.303 -0.665 0.012 RESID 108 (I): 1.102 0.164 ----- -1.660 -4.551 0.288 RESID 109 (I): -0.771 -0.287 ----- 0.324 -0.103 0.142 RESID 110 (G): 0.073 ----- ----- 0.268 ----- 0.271 RESID 111 (D): -4.355 -0.286 ----- 0.276 -0.481 0.233 RESID 112 (E): -0.395 0.179 ----- 0.252 -0.327 -0.166 RESID 113 (L): -2.656 0.141 ----- -1.038 -1.508 -0.661 RESID 114 (V): 10.003 -0.579 ----- 2.205 -2.645 0.437 RESID 115 (Q): 4.907 0.649 ----- -1.764 -3.160 1.072 RESID 116 (T): -3.795 -0.063 ----- -1.248 -0.263 0.088 RESID 117 (Y): 2.851 -0.094 ----- -2.125 0.736 -0.087 RESID 118 (V): -2.425 0.336 ----- 1.129 2.160 -0.317 RESID 119 (Y): -2.987 -0.111 ----- 1.379 2.150 -0.448 RESID 120 (E): -3.365 -0.441 ----- -1.561 0.833 0.162 RESID 121 (G): -3.137 ----- ----- -0.202 ----- -0.417 RESID 122 (V): -2.036 -0.003 ----- 0.109 0.656 0.660 RESID 123 (E): -3.950 0.410 ----- -1.517 1.663 -0.206 RESID 124 (A): -5.314 0.144 ----- -0.431 1.040 -0.020 RESID 125 (K): -3.939 0.082 ----- -0.299 1.475 -0.118 RESID 126 (R): -2.874 0.185 ----- 1.551 0.515 1.047 RESID 127 (I): -4.293 0.558 ----- 0.543 1.470 0.218 RESID 128 (F): -2.947 0.116 ----- -1.010 2.250 1.253 RESID 129 (K): -5.307 0.250 ----- 0.427 0.091 0.052 RESID 130 (K): -1.818 0.003 ----- -1.212 0.238 -0.004 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 134 Average Difference: 1.504 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 146 Average Difference: 0.044 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 135 Average Difference: 0.218 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 124 Average Difference: 0.110 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 134 Average Difference: -0.141 +/- 0.580 ppm