For BMRB entry 25642: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.412 1.488 RESID 39 (A): N 130.020 130.020 124.059 5.961 RESID 39 (A): C 177.440 177.440 177.466 -0.026 RESID 39 (A): CA 52.380 52.380 51.477 0.903 RESID 39 (A): CB 19.820 19.820 18.866 0.954 RESID 39 (A): H 8.200 8.200 7.902 0.298 RESID 40 (S): N 115.080 115.080 116.314 -1.234 RESID 40 (S): C 173.460 173.460 173.680 -0.220 RESID 40 (S): CA 60.040 60.040 58.709 1.331 RESID 40 (S): CB 66.420 66.420 64.074 2.346 RESID 40 (S): H 7.970 7.970 8.374 -0.404 RESID 41 (L): N 127.860 127.860 123.083 4.777 RESID 41 (L): C 174.130 174.130 175.497 -1.367 RESID 41 (L): CA 54.660 54.660 54.175 0.485 RESID 41 (L): CB 46.300 46.300 44.470 1.830 RESID 41 (L): H 9.490 9.490 8.378 1.112 RESID 42 (L): N 126.730 126.730 128.077 -1.347 RESID 42 (L): C 175.120 175.120 176.131 -1.011 RESID 42 (L): CA 52.710 52.710 53.543 -0.833 RESID 42 (L): CB 41.460 41.460 42.589 -1.129 RESID 42 (L): H 8.640 8.640 9.110 -0.470 RESID 43 (S): N 123.530 123.530 120.231 3.299 RESID 43 (S): C 172.810 172.810 174.989 -2.179 RESID 43 (S): CA 58.990 58.990 60.179 -1.189 RESID 43 (S): CB 64.200 64.200 64.034 0.166 RESID 43 (S): H 9.060 9.060 8.739 0.321 RESID 44 (A): N 119.250 119.250 121.292 -2.042 RESID 44 (A): C 177.720 177.720 177.831 -0.111 RESID 44 (A): CA 54.000 54.000 53.977 0.023 RESID 44 (A): CB 18.730 18.730 19.069 -0.339 RESID 44 (A): H 8.490 8.490 8.546 -0.056 RESID 45 (D): N 114.450 114.450 117.702 -3.252 RESID 45 (D): C 175.800 175.800 175.020 0.780 RESID 45 (D): CA 53.980 53.980 54.374 -0.394 RESID 45 (D): CB 41.680 41.680 39.936 1.744 RESID 45 (D): H 8.080 8.080 8.443 -0.363 RESID 46 (L): N 122.200 122.200 118.925 3.275 RESID 46 (L): C 176.290 176.290 175.437 0.853 RESID 46 (L): CA 54.620 54.620 53.848 0.772 RESID 46 (L): CB 45.960 45.960 45.124 0.836 RESID 46 (L): H 7.860 7.860 7.165 0.695 RESID 47 (T): N 119.850 119.850 116.241 3.609 RESID 47 (T): C 174.140 174.140 173.862 0.278 RESID 47 (T): CA 61.650 61.650 60.176 1.474 RESID 47 (T): CB 71.210 71.210 70.492 0.718 RESID 47 (T): H 9.000 9.000 8.260 0.740 RESID 48 (I): N 128.090 128.090 126.613 1.477 RESID 48 (I): C 174.810 174.810 175.346 -0.536 RESID 48 (I): CA 59.150 59.150 59.356 -0.206 RESID 48 (I): CB 40.110 40.110 38.358 1.752 RESID 48 (I): H 9.330 9.330 8.276 1.054 RESID 49 (E): N 129.080 129.080 123.551 5.529 RESID 49 (E): C 175.160 175.160 177.101 -1.941 RESID 49 (E): CA 54.500 54.500 55.259 -0.759 RESID 49 (E): CB 30.360 30.360 33.566 -3.206 RESID 49 (E): H 8.830 8.830 8.364 0.466 RESID 50 (G): N 114.250 114.250 114.244 0.006 RESID 50 (G): C 170.510 170.510 173.462 -2.952 RESID 50 (G): CA 45.060 45.060 45.892 -0.831 RESID 50 (G): H 8.320 8.320 8.370 -0.050 RESID 51 (G): N 102.740 102.740 109.267 -6.527 RESID 51 (G): C 174.230 174.230 173.014 1.216 RESID 51 (G): CA 44.880 44.880 45.315 -0.435 RESID 51 (G): H 8.000 8.000 7.710 0.290 RESID 52 (V): N 122.770 122.770 117.920 4.850 RESID 52 (V): C 175.290 175.290 174.962 0.328 RESID 52 (V): CA 61.170 61.170 60.394 0.776 RESID 52 (V): CB 34.950 34.950 34.735 0.215 RESID 52 (V): H 8.550 8.550 8.165 0.385 RESID 53 (T): N 121.860 121.860 114.307 7.553 RESID 53 (T): C 173.790 173.790 174.534 -0.744 RESID 53 (T): CA 60.580 60.580 60.045 0.535 RESID 53 (T): CB 72.310 72.310 70.681 1.629 RESID 53 (T): H 9.150 9.150 8.241 0.909 RESID 54 (G): N 112.960 112.960 108.795 4.165 RESID 54 (G): C 172.530 172.530 172.195 0.335 RESID 54 (G): CA 45.870 45.870 45.798 0.072 RESID 54 (G): H 9.080 9.080 8.074 1.006 RESID 55 (E): N 118.200 118.200 119.531 -1.331 RESID 55 (E): C 177.350 177.350 176.611 0.739 RESID 55 (E): CA 56.100 56.100 55.724 0.376 RESID 55 (E): CB 31.140 31.140 32.926 -1.786 RESID 55 (E): H 8.790 8.790 8.565 0.225 RESID 56 (G): N 109.740 109.740 111.934 -2.194 RESID 56 (G): C 173.400 173.400 173.135 0.265 RESID 56 (G): CA 44.690 44.690 44.616 0.074 RESID 56 (G): H 8.580 8.580 8.447 0.133 RESID 57 (E): N 122.180 122.180 121.799 0.381 RESID 57 (E): C 175.970 175.970 174.652 1.318 RESID 57 (E): CA 55.100 55.100 55.587 -0.487 RESID 57 (E): CB 31.770 31.770 31.330 0.440 RESID 57 (E): H 8.810 8.810 8.198 0.612 RESID 58 (L): N 126.040 126.040 127.725 -1.685 RESID 58 (L): C 173.100 173.100 174.757 -1.657 RESID 58 (L): CA 53.680 53.680 53.139 0.541 RESID 58 (L): CB 46.440 46.440 44.404 2.036 RESID 58 (L): H 8.720 8.720 8.215 0.505 RESID 59 (Q): N 127.940 127.940 128.765 -0.825 RESID 59 (Q): C 174.540 174.540 174.252 0.288 RESID 59 (Q): CA 53.840 53.840 54.854 -1.014 RESID 59 (Q): CB 29.790 29.790 29.605 0.185 RESID 59 (Q): H 8.400 8.400 8.465 -0.065 RESID 60 (I): N 124.610 124.610 127.412 -2.802 RESID 60 (I): C 174.340 174.340 173.057 1.283 RESID 60 (I): CA 61.330 61.330 58.951 2.379 RESID 60 (I): CB 40.750 40.750 41.968 -1.218 RESID 60 (I): H 9.100 9.100 8.541 0.559 RESID 61 (D): N 127.350 127.350 126.700 0.650 RESID 61 (D): C 176.210 176.210 174.838 1.372 RESID 61 (D): CA 53.900 53.900 52.938 0.962 RESID 61 (D): CB 42.480 42.480 40.898 1.583 RESID 61 (D): H 9.070 9.070 8.376 0.694 RESID 62 (G): N 110.340 110.340 107.406 2.934 RESID 62 (G): C 170.870 170.870 172.682 -1.812 RESID 62 (G): CA 45.490 45.490 44.078 1.412 RESID 62 (G): H 6.590 6.590 7.657 -1.067 RESID 63 (V): N 122.570 122.570 116.243 6.327 RESID 63 (V): C 176.030 176.030 174.686 1.344 RESID 63 (V): CA 61.010 61.010 59.491 1.519 RESID 63 (V): CB 34.850 34.850 33.552 1.298 RESID 63 (V): H 8.070 8.070 7.707 0.363 RESID 64 (V): N 125.470 125.470 126.614 -1.144 RESID 64 (V): C 174.410 174.410 174.120 0.290 RESID 64 (V): CA 61.220 61.220 61.836 -0.616 RESID 64 (V): CB 35.690 35.690 32.898 2.792 RESID 64 (V): H 9.010 9.010 8.019 0.991 RESID 65 (K): N 129.120 129.120 128.967 0.153 RESID 65 (K): C 175.120 175.120 175.618 -0.498 RESID 65 (K): CA 54.310 54.310 54.400 -0.090 RESID 65 (K): CB 32.440 32.440 33.600 -1.160 RESID 65 (K): H 9.150 9.150 8.146 1.004 RESID 66 (G): N 115.020 115.020 113.852 1.168 RESID 66 (G): C 170.210 170.210 172.214 -2.004 RESID 66 (G): CA 44.480 44.480 45.420 -0.940 RESID 66 (G): H 8.300 8.300 7.825 0.475 RESID 67 (D): N 115.420 115.420 122.262 -6.842 RESID 67 (D): C 176.920 176.920 175.833 1.087 RESID 67 (D): CA 53.330 53.330 52.959 0.371 RESID 67 (D): CB 41.950 41.950 44.400 -2.450 RESID 67 (D): H 7.690 7.690 8.527 -0.837 RESID 68 (V): N 122.440 122.440 119.579 2.861 RESID 68 (V): C 174.450 174.450 174.363 0.087 RESID 68 (V): CA 60.970 60.970 61.633 -0.663 RESID 68 (V): CB 35.240 35.240 35.538 -0.297 RESID 68 (V): H 8.930 8.930 8.075 0.855 RESID 69 (R): N 130.610 130.610 126.693 3.917 RESID 69 (R): C 175.150 175.150 174.161 0.989 RESID 69 (R): CA 54.820 54.820 54.773 0.047 RESID 69 (R): CB 32.000 32.000 33.202 -1.202 RESID 69 (R): H 9.110 9.110 8.538 0.572 RESID 70 (V): N 114.530 114.530 122.112 -7.582 RESID 70 (V): C 175.440 175.440 174.344 1.096 RESID 70 (V): CA 58.400 58.400 59.975 -1.575 RESID 70 (V): CB 35.370 35.370 35.688 -0.318 RESID 70 (V): H 8.290 8.290 7.673 0.617 RESID 71 (G): N 108.150 108.150 109.154 -1.004 RESID 71 (G): C 174.710 174.710 173.660 1.050 RESID 71 (G): CA 47.900 47.900 46.324 1.576 RESID 71 (G): H 8.110 8.110 8.386 -0.276 RESID 72 (R): N 120.660 120.660 120.321 0.339 RESID 72 (R): C 173.620 173.620 174.539 -0.919 RESID 72 (R): CA 55.320 55.320 54.735 0.585 RESID 72 (R): CB 33.780 33.780 33.654 0.126 RESID 72 (R): H 7.690 7.690 8.126 -0.436 RESID 73 (L): N 125.710 125.710 125.728 -0.018 RESID 73 (L): C 175.230 175.230 174.664 0.566 RESID 73 (L): CA 52.550 52.550 53.921 -1.371 RESID 73 (L): CB 46.530 46.530 45.907 0.623 RESID 73 (L): H 8.570 8.570 8.335 0.235 RESID 74 (T): N 123.150 123.150 123.414 -0.264 RESID 74 (T): C 173.670 173.670 174.084 -0.414 RESID 74 (T): CA 61.480 61.480 61.231 0.249 RESID 74 (T): CB 70.710 70.710 69.696 1.014 RESID 74 (T): H 8.860 8.860 8.606 0.254 RESID 75 (V): N 127.890 127.890 128.230 -0.340 RESID 75 (V): C 176.800 176.800 176.661 0.139 RESID 75 (V): CA 61.130 61.130 62.748 -1.617 RESID 75 (V): CB 32.840 32.840 30.671 2.169 RESID 75 (V): H 8.910 8.910 8.237 0.673 RESID 76 (G): N 116.590 116.590 116.083 0.507 RESID 76 (G): C 174.060 174.060 174.149 -0.089 RESID 76 (G): CA 45.230 45.230 45.499 -0.269 RESID 76 (G): H 8.980 8.980 8.876 0.104 RESID 77 (E): N 121.140 121.140 118.433 2.707 RESID 77 (E): C 178.620 178.620 178.353 0.267 RESID 77 (E): CA 60.500 60.500 58.110 2.390 RESID 77 (E): CB 30.120 30.120 29.867 0.253 RESID 77 (E): H 9.260 9.260 8.481 0.779 RESID 78 (T): N 105.330 105.330 113.887 -8.557 RESID 78 (T): C 174.990 174.990 174.705 0.285 RESID 78 (T): CA 62.040 62.040 64.402 -2.362 RESID 78 (T): CB 69.880 69.880 68.358 1.522 RESID 78 (T): H 8.010 8.010 7.976 0.034 RESID 79 (G): N 111.420 111.420 108.810 2.610 RESID 79 (G): C 174.270 174.270 174.409 -0.139 RESID 79 (G): CA 45.250 45.250 45.992 -0.742 RESID 79 (G): H 8.240 8.240 8.206 0.034 RESID 80 (H): N 123.970 123.970 118.575 5.395 RESID 80 (H): C 173.800 173.800 174.021 -0.221 RESID 80 (H): CA 54.860 54.860 54.137 0.723 RESID 80 (H): CB 35.070 35.070 31.070 4.000 RESID 80 (H): H 8.860 8.860 7.527 1.333 RESID 81 (V): N 125.720 125.720 126.190 -0.470 RESID 81 (V): C 174.580 174.580 174.017 0.563 RESID 81 (V): CA 60.660 60.660 61.865 -1.205 RESID 81 (V): CB 34.860 34.860 33.419 1.441 RESID 81 (V): H 8.900 8.900 8.245 0.655 RESID 82 (E): N 129.500 129.500 126.736 2.764 RESID 82 (E): C 175.200 175.200 175.658 -0.458 RESID 82 (E): CA 53.900 53.900 54.952 -1.052 RESID 82 (E): CB 30.870 30.870 32.662 -1.792 RESID 82 (E): H 9.270 9.270 8.831 0.439 RESID 83 (G): N 114.070 114.070 111.510 2.560 RESID 83 (G): C 171.310 171.310 172.147 -0.837 RESID 83 (G): CA 44.950 44.950 45.509 -0.559 RESID 83 (G): H 8.450 8.450 7.905 0.545 RESID 84 (S): N 113.810 113.810 116.575 -2.765 RESID 84 (S): C 173.140 173.140 173.237 -0.097 RESID 84 (S): CA 57.720 57.720 57.859 -0.139 RESID 84 (S): CB 64.950 64.950 64.983 -0.033 RESID 84 (S): H 8.320 8.320 8.243 0.077 RESID 85 (V): N 121.060 121.060 126.259 -5.199 RESID 85 (V): C 174.960 174.960 173.207 1.753 RESID 85 (V): CA 60.420 60.420 60.415 0.005 RESID 85 (V): CB 34.900 34.900 34.705 0.195 RESID 85 (V): H 8.730 8.730 8.038 0.692 RESID 86 (Y): N 129.090 129.090 128.500 0.590 RESID 86 (Y): C 174.420 174.420 174.451 -0.031 RESID 86 (Y): CA 56.460 56.460 56.159 0.301 RESID 86 (Y): CB 40.850 40.850 40.413 0.437 RESID 86 (Y): H 9.580 9.580 9.069 0.511 RESID 87 (A): N 122.670 122.670 125.975 -3.305 RESID 87 (A): C 177.320 177.320 175.876 1.444 RESID 87 (A): CA 51.260 51.260 50.545 0.714 RESID 87 (A): CB 22.450 22.450 22.198 0.252 RESID 87 (A): H 8.080 8.080 8.448 -0.368 RESID 88 (E): N 120.180 120.180 118.202 1.978 RESID 88 (E): C 177.310 177.310 176.451 0.859 RESID 88 (E): CA 59.190 59.190 57.172 2.018 RESID 88 (E): CB 29.650 29.650 31.299 -1.649 RESID 88 (E): H 8.640 8.640 8.300 0.340 RESID 89 (A): N 118.770 118.770 118.767 0.003 RESID 89 (A): C 175.890 175.890 174.981 0.909 RESID 89 (A): CA 51.510 51.510 51.000 0.510 RESID 89 (A): CB 22.270 22.270 22.430 -0.160 RESID 89 (A): H 7.340 7.340 7.719 -0.379 RESID 90 (V): N 119.720 119.720 116.008 3.712 RESID 90 (V): C 174.710 174.710 173.733 0.977 RESID 90 (V): CA 60.520 60.520 60.297 0.223 RESID 90 (V): CB 35.990 35.990 35.361 0.629 RESID 90 (V): H 8.490 8.490 8.020 0.470 RESID 91 (E): N 128.200 128.200 125.166 3.034 RESID 91 (E): C 175.470 175.470 176.111 -0.641 RESID 91 (E): CA 54.790 54.790 54.730 0.060 RESID 91 (E): CB 32.680 32.680 31.929 0.751 RESID 91 (E): H 9.070 9.070 8.699 0.371 RESID 92 (V): N 122.080 122.080 124.944 -2.864 RESID 92 (V): C 174.490 174.490 175.247 -0.757 RESID 92 (V): CA 62.660 62.660 62.171 0.489 RESID 92 (V): CB 33.090 33.090 32.415 0.675 RESID 92 (V): H 9.450 9.450 8.412 1.038 RESID 93 (R): N 123.900 123.900 124.872 -0.972 RESID 93 (R): C 176.280 176.280 174.929 1.351 RESID 93 (R): CA 56.290 56.290 55.262 1.028 RESID 93 (R): CB 30.890 30.890 32.145 -1.255 RESID 93 (R): H 9.200 9.200 8.274 0.926 RESID 94 (G): N 111.100 111.100 105.562 5.538 RESID 94 (G): C 170.710 170.710 172.236 -1.526 RESID 94 (G): CA 45.790 45.790 44.932 0.858 RESID 94 (G): H 6.250 6.250 8.027 -1.777 RESID 95 (R): N 126.190 126.190 119.746 6.444 RESID 95 (R): C 175.570 175.570 174.889 0.681 RESID 95 (R): CA 54.670 54.670 55.680 -1.010 RESID 95 (R): CB 33.920 33.920 32.756 1.164 RESID 95 (R): H 8.140 8.140 7.812 0.328 RESID 96 (V): N 124.800 124.800 123.678 1.122 RESID 96 (V): C 174.070 174.070 173.627 0.443 RESID 96 (V): CA 61.160 61.160 60.646 0.514 RESID 96 (V): CB 35.860 35.860 34.367 1.493 RESID 96 (V): H 9.430 9.430 9.002 0.428 RESID 97 (V): N 128.010 128.010 123.621 4.389 RESID 97 (V): C 176.430 176.430 174.394 2.036 RESID 97 (V): CA 61.080 61.080 59.208 1.872 RESID 97 (V): CB 33.630 33.630 33.242 0.388 RESID 97 (V): H 9.260 9.260 8.241 1.019 RESID 98 (G): N 116.340 116.340 114.688 1.652 RESID 98 (G): C 171.770 171.770 172.047 -0.277 RESID 98 (G): CA 45.890 45.890 46.130 -0.240 RESID 98 (G): H 8.600 8.600 8.692 -0.092 RESID 99 (A): N 124.110 124.110 123.352 0.758 RESID 99 (A): C 176.060 176.060 174.390 1.670 RESID 99 (A): CA 51.690 51.690 51.837 -0.147 RESID 99 (A): CB 21.700 21.700 22.121 -0.421 RESID 99 (A): H 8.110 8.110 7.748 0.362 RESID 100 (I): N 119.340 119.340 122.746 -3.406 RESID 100 (I): C 174.770 174.770 173.460 1.310 RESID 100 (I): CA 60.620 60.620 59.577 1.044 RESID 100 (I): CB 42.320 42.320 41.858 0.461 RESID 100 (I): H 8.910 8.910 8.106 0.804 RESID 101 (T): N 127.010 127.010 125.062 1.948 RESID 101 (T): C 173.980 173.980 173.256 0.724 RESID 101 (T): CA 61.620 61.620 61.351 0.269 RESID 101 (T): CB 69.700 69.700 69.652 0.048 RESID 101 (T): H 8.950 8.950 8.337 0.613 RESID 102 (S): N 119.870 119.870 121.723 -1.853 RESID 102 (S): C 174.000 174.000 174.069 -0.069 RESID 102 (S): CA 56.190 56.190 57.738 -1.548 RESID 102 (S): CB 64.710 64.710 66.968 -2.258 RESID 102 (S): H 8.800 8.800 8.334 0.466 RESID 103 (K): N 124.650 124.650 121.985 2.665 RESID 103 (K): C 177.200 177.200 176.412 0.788 RESID 103 (K): CA 61.300 61.300 58.883 2.417 RESID 103 (K): CB 32.510 32.510 32.907 -0.397 RESID 103 (K): H 7.560 7.560 8.951 -1.391 RESID 104 (Q): N 115.370 115.370 116.950 -1.580 RESID 104 (Q): C 174.650 174.650 174.294 0.356 RESID 104 (Q): CA 54.860 54.860 54.762 0.098 RESID 104 (Q): CB 31.880 31.880 32.600 -0.720 RESID 104 (Q): H 7.650 7.650 7.598 0.052 RESID 105 (V): N 125.510 125.510 122.954 2.556 RESID 105 (V): C 174.530 174.530 174.097 0.433 RESID 105 (V): CA 60.920 60.920 61.297 -0.377 RESID 105 (V): CB 35.000 35.000 35.837 -0.837 RESID 105 (V): H 8.670 8.670 8.319 0.351 RESID 106 (R): CA 55.050 55.050 54.494 0.556 RESID 106 (R): CB 33.740 33.740 33.198 0.542 RESID 106 (R): H 8.560 8.560 8.350 0.210 RESID 107 (L): N 125.820 125.820 125.730 0.090 RESID 107 (L): C 176.190 176.190 175.138 1.052 RESID 107 (L): CA 53.570 53.570 54.107 -0.537 RESID 107 (L): CB 41.130 41.130 41.078 0.052 RESID 107 (L): H 8.730 8.730 8.135 0.595 RESID 108 (Y): N 120.870 120.870 124.124 -3.254 RESID 108 (Y): C 178.880 178.880 176.928 1.952 RESID 108 (Y): CA 59.530 59.530 58.539 0.990 RESID 108 (Y): CB 39.780 39.780 40.651 -0.871 RESID 108 (Y): H 8.280 8.280 7.791 0.489 RESID 109 (G): N 112.380 112.380 109.679 2.701 RESID 109 (G): C 172.330 172.330 174.276 -1.946 RESID 109 (G): CA 47.280 47.280 45.378 1.902 RESID 109 (G): H 10.080 10.080 8.834 1.246 RESID 110 (T): N 103.280 103.280 112.469 -9.189 RESID 110 (T): C 175.370 175.370 175.138 0.232 RESID 110 (T): CA 61.220 61.220 61.378 -0.158 RESID 110 (T): CB 70.160 70.160 68.209 1.951 RESID 110 (T): H 6.910 6.910 8.455 -1.545 RESID 111 (S): N 118.040 118.040 117.223 0.817 RESID 111 (S): C 174.740 174.740 173.148 1.592 RESID 111 (S): CA 59.070 59.070 59.497 -0.427 RESID 111 (S): CB 67.870 67.870 63.889 3.981 RESID 111 (S): H 7.960 7.960 7.916 0.044 RESID 112 (Y): N 124.220 124.220 118.806 5.414 RESID 112 (Y): C 174.090 174.090 173.871 0.219 RESID 112 (Y): CA 57.410 57.410 57.797 -0.387 RESID 112 (Y): CB 41.690 41.690 43.296 -1.606 RESID 112 (Y): H 8.720 8.720 8.483 0.237 RESID 113 (V): N 129.090 129.090 124.329 4.761 RESID 113 (V): C 173.870 173.870 174.097 -0.227 RESID 113 (V): CA 61.040 61.040 60.592 0.448 RESID 113 (V): CB 34.930 34.930 34.689 0.241 RESID 113 (V): H 9.640 9.640 7.850 1.790 RESID 114 (D): N 127.460 127.460 125.995 1.465 RESID 114 (D): C 176.250 176.250 175.294 0.956 RESID 114 (D): CA 51.470 51.470 53.011 -1.541 RESID 114 (D): CB 43.220 43.220 43.280 -0.060 RESID 114 (D): H 8.630 8.630 8.163 0.467 RESID 115 (G): N 113.040 113.040 111.107 1.933 RESID 115 (G): C 171.140 171.140 172.218 -1.078 RESID 115 (G): CA 45.150 45.150 44.928 0.222 RESID 115 (G): H 8.880 8.880 8.258 0.622 RESID 116 (D): N 117.450 117.450 122.268 -4.818 RESID 116 (D): C 176.850 176.850 175.951 0.899 RESID 116 (D): CA 53.360 53.360 53.519 -0.159 RESID 116 (D): CB 42.370 42.370 42.060 0.310 RESID 116 (D): H 7.390 7.390 8.010 -0.620 RESID 117 (I): N 121.440 121.440 125.796 -4.356 RESID 117 (I): C 176.780 176.780 174.978 1.802 RESID 117 (I): CA 60.720 60.720 60.348 0.372 RESID 117 (I): CB 38.630 38.630 40.323 -1.693 RESID 117 (I): H 9.200 9.200 8.038 1.162 RESID 118 (T): N 131.550 131.550 122.434 9.116 RESID 118 (T): C 173.630 173.630 172.851 0.779 RESID 118 (T): CA 62.110 62.110 61.603 0.507 RESID 118 (T): CB 67.860 67.860 69.982 -2.122 RESID 118 (T): H 9.560 9.560 8.241 1.319 RESID 119 (H): N 121.300 121.300 123.481 -2.181 RESID 119 (H): C 174.780 174.780 174.364 0.416 RESID 119 (H): CA 55.850 55.850 53.157 2.693 RESID 119 (H): CB 32.550 32.550 31.591 0.959 RESID 119 (H): H 8.290 8.290 8.062 0.228 RESID 120 (E): N 118.130 118.130 120.102 -1.972 RESID 120 (E): C 177.120 177.120 177.082 0.038 RESID 120 (E): CA 58.780 58.780 58.383 0.397 RESID 120 (E): CB 30.300 30.300 30.407 -0.107 RESID 120 (E): H 7.710 7.710 8.840 -1.130 RESID 121 (Q): N 117.670 117.670 118.377 -0.707 RESID 121 (Q): C 172.760 172.760 174.144 -1.384 RESID 121 (Q): CA 55.880 55.880 54.631 1.249 RESID 121 (Q): CB 32.580 32.580 30.670 1.910 RESID 121 (Q): H 8.950 8.950 8.233 0.717 RESID 122 (L): N 126.250 126.250 119.295 6.955 RESID 122 (L): C 173.300 173.300 175.495 -2.195 RESID 122 (L): CA 53.820 53.820 52.885 0.935 RESID 122 (L): CB 45.450 45.450 45.295 0.155 RESID 122 (L): H 8.660 8.660 8.296 0.364 RESID 123 (A): N 126.670 126.670 125.491 1.179 RESID 123 (A): C 175.940 175.940 175.831 0.109 RESID 123 (A): CA 49.570 49.570 51.662 -2.092 RESID 123 (A): CB 22.350 22.350 21.873 0.477 RESID 123 (A): H 8.090 8.090 8.473 -0.383 RESID 124 (M): N 119.800 119.800 121.761 -1.961 RESID 124 (M): C 174.960 174.960 175.466 -0.506 RESID 124 (M): CA 54.770 54.770 54.089 0.681 RESID 124 (M): CB 37.620 37.620 32.849 4.771 RESID 124 (M): H 8.810 8.810 8.479 0.331 RESID 125 (E): N 125.500 125.500 124.564 0.936 RESID 125 (E): C 175.410 175.410 175.464 -0.054 RESID 125 (E): CA 54.670 54.670 54.206 0.464 RESID 125 (E): CB 31.510 31.510 32.565 -1.055 RESID 125 (E): H 8.760 8.760 8.138 0.622 RESID 126 (T): N 118.440 118.440 118.479 -0.039 RESID 126 (T): C 174.300 174.300 174.901 -0.601 RESID 126 (T): CA 65.870 65.870 64.268 1.602 RESID 126 (T): CB 69.050 69.050 68.978 0.072 RESID 127 (G): N 116.970 116.970 112.670 4.300 RESID 127 (G): C 175.320 175.320 173.190 2.130 RESID 127 (G): CA 45.000 45.000 44.861 0.139 RESID 128 (A): N 124.190 124.190 123.957 0.233 RESID 128 (A): C 177.670 177.670 175.808 1.862 RESID 128 (A): CA 53.640 53.640 51.064 2.576 RESID 128 (A): CB 19.750 19.750 19.691 0.059 RESID 128 (A): H 7.930 7.930 7.309 0.621 RESID 129 (F): N 127.300 127.300 125.991 1.309 RESID 129 (F): C 173.400 173.400 173.165 0.235 RESID 129 (F): CA 56.890 56.890 56.564 0.326 RESID 129 (F): CB 40.520 40.520 41.422 -0.902 RESID 129 (F): H 8.550 8.550 8.089 0.461 RESID 130 (F): N 131.220 131.220 119.939 11.281 RESID 130 (F): C 173.550 173.550 174.204 -0.654 RESID 130 (F): CA 53.370 53.370 55.403 -2.033 RESID 130 (F): CB 40.460 40.460 41.451 -0.991 RESID 130 (F): H 8.860 8.860 7.901 0.959 RESID 131 (Q): N 130.230 130.230 123.819 6.411 RESID 131 (Q): C 173.350 173.350 174.956 -1.606 RESID 131 (Q): CA 53.420 53.420 54.893 -1.473 RESID 131 (Q): CB 33.000 33.000 30.552 2.449 RESID 131 (Q): H 8.840 8.840 8.478 0.362 RESID 132 (G): N 112.460 112.460 108.615 3.845 RESID 132 (G): C 172.750 172.750 172.614 0.136 RESID 132 (G): CA 44.470 44.470 45.053 -0.583 RESID 133 (R): N 119.950 119.950 120.219 -0.269 RESID 133 (R): C 173.910 173.910 175.459 -1.549 RESID 133 (R): CA 55.870 55.870 56.037 -0.167 RESID 133 (R): CB 32.190 32.190 30.607 1.583 RESID 133 (R): H 8.470 8.470 8.261 0.209 RESID 134 (S): N 119.120 119.120 120.587 -1.467 RESID 134 (S): C 174.260 174.260 173.976 0.284 RESID 134 (S): CA 57.140 57.140 57.461 -0.321 RESID 134 (S): CB 63.450 63.450 64.695 -1.245 RESID 134 (S): H 8.680 8.680 8.557 0.123 RESID 135 (L): N 127.740 127.740 126.789 0.951 RESID 135 (L): C 174.990 174.990 175.788 -0.798 RESID 135 (L): CA 53.220 53.220 54.060 -0.840 RESID 135 (L): CB 45.180 45.180 42.857 2.323 RESID 135 (L): H 8.560 8.560 8.363 0.197 RESID 136 (K): N 118.190 118.190 123.029 -4.839 RESID 136 (K): C 178.030 178.030 176.298 1.732 RESID 136 (K): CA 52.060 52.060 55.600 -3.540 RESID 136 (K): CB 32.010 32.010 33.650 -1.640 RESID 136 (K): H 8.180 8.180 8.569 -0.389 RESID 137 (F): N 121.570 121.570 125.414 -3.844 RESID 137 (F): C 176.370 176.370 175.511 0.859 RESID 137 (F): CA 58.940 58.940 58.952 -0.012 RESID 137 (F): CB 39.730 39.730 39.107 0.623 RESID 137 (F): H 7.800 7.800 8.993 -1.193 RESID 138 (Q): N 123.070 123.070 125.221 -2.151 RESID 138 (Q): H 8.560 8.560 8.533 0.027 N HA C CA CB H RESID 39 (A): 5.961 ----- -0.026 0.903 0.954 0.298 RESID 40 (S): -1.234 ----- -0.220 1.331 2.346 -0.404 RESID 41 (L): 4.777 ----- -1.367 0.485 1.830 1.112 RESID 42 (L): -1.347 ----- -1.011 -0.833 -1.129 -0.470 RESID 43 (S): 3.299 ----- -2.179 -1.189 0.166 0.321 RESID 44 (A): -2.042 ----- -0.111 0.023 -0.339 -0.056 RESID 45 (D): -3.252 ----- 0.780 -0.394 1.744 -0.363 RESID 46 (L): 3.275 ----- 0.853 0.772 0.836 0.695 RESID 47 (T): 3.609 ----- 0.278 1.474 0.718 0.740 RESID 48 (I): 1.477 ----- -0.536 -0.206 1.752 1.054 RESID 49 (E): 5.529 ----- -1.941 -0.759 -3.206 0.466 RESID 50 (G): 0.006 ----- -2.952 -0.831 ----- -0.050 RESID 51 (G): -6.527 ----- 1.216 -0.435 ----- 0.290 RESID 52 (V): 4.850 ----- 0.328 0.776 0.215 0.385 RESID 53 (T): 7.553 ----- -0.744 0.535 1.629 0.909 RESID 54 (G): 4.165 ----- 0.335 0.072 ----- 1.006 RESID 55 (E): -1.331 ----- 0.739 0.376 -1.786 0.225 RESID 56 (G): -2.194 ----- 0.265 0.074 ----- 0.133 RESID 57 (E): 0.381 ----- 1.318 -0.487 0.440 0.612 RESID 58 (L): -1.685 ----- -1.657 0.541 2.036 0.505 RESID 59 (Q): -0.825 ----- 0.288 -1.014 0.185 -0.065 RESID 60 (I): -2.802 ----- 1.283 2.379 -1.218 0.559 RESID 61 (D): 0.650 ----- 1.372 0.962 1.583 0.694 RESID 62 (G): 2.934 ----- -1.812 1.412 ----- -1.067 RESID 63 (V): 6.327 ----- 1.344 1.519 1.298 0.363 RESID 64 (V): -1.144 ----- 0.290 -0.616 2.792 0.991 RESID 65 (K): 0.153 ----- -0.498 -0.090 -1.160 1.004 RESID 66 (G): 1.168 ----- -2.004 -0.940 ----- 0.475 RESID 67 (D): -6.842 ----- 1.087 0.371 -2.450 -0.837 RESID 68 (V): 2.861 ----- 0.087 -0.663 -0.297 0.855 RESID 69 (R): 3.917 ----- 0.989 0.047 -1.202 0.572 RESID 70 (V): -7.582 ----- 1.096 -1.575 -0.318 0.617 RESID 71 (G): -1.004 ----- 1.050 1.576 ----- -0.276 RESID 72 (R): 0.339 ----- -0.919 0.585 0.126 -0.436 RESID 73 (L): -0.018 ----- 0.566 -1.371 0.623 0.235 RESID 74 (T): -0.264 ----- -0.414 0.249 1.014 0.254 RESID 75 (V): -0.340 ----- 0.139 -1.617 2.169 0.673 RESID 76 (G): 0.507 ----- -0.089 -0.269 ----- 0.104 RESID 77 (E): 2.707 ----- 0.267 2.390 0.253 0.779 RESID 78 (T): -8.557 ----- 0.285 -2.362 1.522 0.034 RESID 79 (G): 2.610 ----- -0.139 -0.742 ----- 0.034 RESID 80 (H): 5.395 ----- -0.221 0.723 4.000 1.333 RESID 81 (V): -0.470 ----- 0.563 -1.205 1.441 0.655 RESID 82 (E): 2.764 ----- -0.458 -1.052 -1.792 0.439 RESID 83 (G): 2.560 ----- -0.837 -0.559 ----- 0.545 RESID 84 (S): -2.765 ----- -0.097 -0.139 -0.033 0.077 RESID 85 (V): -5.199 ----- 1.753 0.005 0.195 0.692 RESID 86 (Y): 0.590 ----- -0.031 0.301 0.437 0.511 RESID 87 (A): -3.305 ----- 1.444 0.714 0.252 -0.368 RESID 88 (E): 1.978 ----- 0.859 2.018 -1.649 0.340 RESID 89 (A): 0.003 ----- 0.909 0.510 -0.160 -0.379 RESID 90 (V): 3.712 ----- 0.977 0.223 0.629 0.470 RESID 91 (E): 3.034 ----- -0.641 0.060 0.751 0.371 RESID 92 (V): -2.864 ----- -0.757 0.489 0.675 1.038 RESID 93 (R): -0.972 ----- 1.351 1.028 -1.255 0.926 RESID 94 (G): 5.538 ----- -1.526 0.858 ----- -1.777 RESID 95 (R): 6.444 ----- 0.681 -1.010 1.164 0.328 RESID 96 (V): 1.122 ----- 0.443 0.514 1.493 0.428 RESID 97 (V): 4.389 ----- 2.036 1.872 0.388 1.019 RESID 98 (G): 1.652 ----- -0.277 -0.240 ----- -0.092 RESID 99 (A): 0.758 ----- 1.670 -0.147 -0.421 0.362 RESID 100 (I): -3.406 ----- 1.310 1.044 0.461 0.804 RESID 101 (T): 1.948 ----- 0.724 0.269 0.048 0.613 RESID 102 (S): -1.853 ----- -0.069 -1.548 -2.258 0.466 RESID 103 (K): 2.665 ----- 0.788 2.417 -0.397 -1.391 RESID 104 (Q): -1.580 ----- 0.356 0.098 -0.720 0.052 RESID 105 (V): 2.556 ----- 0.433 -0.377 -0.837 0.351 RESID 106 (R): ----- ----- ----- 0.556 0.542 0.210 RESID 107 (L): 0.090 ----- 1.052 -0.537 0.052 0.595 RESID 108 (Y): -3.254 ----- 1.952 0.990 -0.871 0.489 RESID 109 (G): 2.701 ----- -1.946 1.902 ----- 1.246 RESID 110 (T): -9.189 ----- 0.232 -0.158 1.951 -1.545 RESID 111 (S): 0.817 ----- 1.592 -0.427 3.981 0.044 RESID 112 (Y): 5.414 ----- 0.219 -0.387 -1.606 0.237 RESID 113 (V): 4.761 ----- -0.227 0.448 0.241 1.790 RESID 114 (D): 1.465 ----- 0.956 -1.541 -0.060 0.467 RESID 115 (G): 1.933 ----- -1.078 0.222 ----- 0.622 RESID 116 (D): -4.818 ----- 0.899 -0.159 0.310 -0.620 RESID 117 (I): -4.356 ----- 1.802 0.372 -1.693 1.162 RESID 118 (T): 9.116 ----- 0.779 0.507 -2.122 1.319 RESID 119 (H): -2.181 ----- 0.416 2.693 0.959 0.228 RESID 120 (E): -1.972 ----- 0.038 0.397 -0.107 -1.130 RESID 121 (Q): -0.707 ----- -1.384 1.249 1.910 0.717 RESID 122 (L): 6.955 ----- -2.195 0.935 0.155 0.364 RESID 123 (A): 1.179 ----- 0.109 -2.092 0.477 -0.383 RESID 124 (M): -1.961 ----- -0.506 0.681 4.771 0.331 RESID 125 (E): 0.936 ----- -0.054 0.464 -1.055 0.622 RESID 126 (T): -0.039 ----- -0.601 1.602 0.072 ----- RESID 127 (G): 4.300 ----- 2.130 0.139 ----- ----- RESID 128 (A): 0.233 ----- 1.862 2.576 0.059 0.621 RESID 129 (F): 1.309 ----- 0.235 0.326 -0.902 0.461 RESID 130 (F): 11.281 ----- -0.654 -2.033 -0.991 0.959 RESID 131 (Q): 6.411 ----- -1.606 -1.473 2.449 0.362 RESID 132 (G): 3.845 ----- 0.136 -0.583 ----- ----- RESID 133 (R): -0.269 ----- -1.549 -0.167 1.583 0.209 RESID 134 (S): -1.467 ----- 0.284 -0.321 -1.245 0.123 RESID 135 (L): 0.951 ----- -0.798 -0.840 2.323 0.197 RESID 136 (K): -4.839 ----- 1.732 -3.540 -1.640 -0.389 RESID 137 (F): -3.844 ----- 0.859 -0.012 0.623 -1.193 RESID 138 (Q): -2.151 ----- ----- ----- ----- 0.027 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 99 Average Difference: -0.681 +/- 3.753 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 99 Average Difference: -0.153 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 99 Average Difference: -0.112 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 83 Average Difference: -0.310 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 97 Average Difference: -0.298 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.743 1.157 RESID 39 (A): N 130.020 130.020 131.205 -1.185 RESID 39 (A): C 177.440 177.440 177.500 -0.060 RESID 39 (A): CA 52.380 52.380 50.377 2.002 RESID 39 (A): CB 19.820 19.820 19.363 0.457 RESID 39 (A): H 8.200 8.200 8.249 -0.049 RESID 40 (S): N 115.080 115.080 119.429 -4.349 RESID 40 (S): C 173.460 173.460 173.457 0.003 RESID 40 (S): CA 60.040 60.040 58.386 1.654 RESID 40 (S): CB 66.420 66.420 64.000 2.420 RESID 40 (S): H 7.970 7.970 8.270 -0.300 RESID 41 (L): N 127.860 127.860 124.087 3.773 RESID 41 (L): C 174.130 174.130 175.505 -1.375 RESID 41 (L): CA 54.660 54.660 54.527 0.133 RESID 41 (L): CB 46.300 46.300 44.746 1.554 RESID 41 (L): H 9.490 9.490 8.331 1.159 RESID 42 (L): N 126.730 126.730 129.121 -2.391 RESID 42 (L): C 175.120 175.120 176.361 -1.241 RESID 42 (L): CA 52.710 52.710 53.614 -0.904 RESID 42 (L): CB 41.460 41.460 43.176 -1.716 RESID 42 (L): H 8.640 8.640 8.369 0.271 RESID 43 (S): N 123.530 123.530 120.685 2.845 RESID 43 (S): C 172.810 172.810 175.239 -2.429 RESID 43 (S): CA 58.990 58.990 59.075 -0.085 RESID 43 (S): CB 64.200 64.200 63.627 0.572 RESID 43 (S): H 9.060 9.060 8.818 0.242 RESID 44 (A): N 119.250 119.250 121.562 -2.312 RESID 44 (A): C 177.720 177.720 178.632 -0.912 RESID 44 (A): CA 54.000 54.000 53.715 0.285 RESID 44 (A): CB 18.730 18.730 19.139 -0.409 RESID 44 (A): H 8.490 8.490 8.542 -0.052 RESID 45 (D): N 114.450 114.450 118.594 -4.144 RESID 45 (D): C 175.800 175.800 174.812 0.988 RESID 45 (D): CA 53.980 53.980 54.999 -1.020 RESID 45 (D): CB 41.680 41.680 39.117 2.563 RESID 45 (D): H 8.080 8.080 8.712 -0.632 RESID 46 (L): N 122.200 122.200 121.032 1.168 RESID 46 (L): C 176.290 176.290 175.397 0.893 RESID 46 (L): CA 54.620 54.620 54.004 0.616 RESID 46 (L): CB 45.960 45.960 44.856 1.103 RESID 46 (L): H 7.860 7.860 7.531 0.329 RESID 47 (T): N 119.850 119.850 118.777 1.073 RESID 47 (T): C 174.140 174.140 174.302 -0.162 RESID 47 (T): CA 61.650 61.650 60.507 1.143 RESID 47 (T): CB 71.210 71.210 69.267 1.943 RESID 47 (T): H 9.000 9.000 8.330 0.670 RESID 48 (I): N 128.090 128.090 129.242 -1.152 RESID 48 (I): C 174.810 174.810 174.817 -0.007 RESID 48 (I): CA 59.150 59.150 61.517 -2.367 RESID 48 (I): CB 40.110 40.110 38.666 1.444 RESID 48 (I): H 9.330 9.330 8.206 1.124 RESID 49 (E): N 129.080 129.080 125.017 4.063 RESID 49 (E): C 175.160 175.160 177.388 -2.228 RESID 49 (E): CA 54.500 54.500 54.737 -0.237 RESID 49 (E): CB 30.360 30.360 33.034 -2.674 RESID 49 (E): H 8.830 8.830 8.484 0.346 RESID 50 (G): N 114.250 114.250 113.689 0.561 RESID 50 (G): C 170.510 170.510 173.083 -2.573 RESID 50 (G): CA 45.060 45.060 45.048 0.012 RESID 50 (G): H 8.320 8.320 8.233 0.087 RESID 51 (G): N 102.740 102.740 109.603 -6.863 RESID 51 (G): C 174.230 174.230 173.533 0.697 RESID 51 (G): CA 44.880 44.880 45.251 -0.371 RESID 51 (G): H 8.000 8.000 8.135 -0.135 RESID 52 (V): N 122.770 122.770 123.583 -0.813 RESID 52 (V): C 175.290 175.290 174.409 0.881 RESID 52 (V): CA 61.170 61.170 61.186 -0.016 RESID 52 (V): CB 34.950 34.950 34.145 0.805 RESID 52 (V): H 8.550 8.550 8.095 0.455 RESID 53 (T): N 121.860 121.860 116.629 5.231 RESID 53 (T): C 173.790 173.790 173.772 0.018 RESID 53 (T): CA 60.580 60.580 59.902 0.678 RESID 53 (T): CB 72.310 72.310 71.326 0.984 RESID 53 (T): H 9.150 9.150 8.119 1.031 RESID 54 (G): N 112.960 112.960 110.800 2.160 RESID 54 (G): C 172.530 172.530 172.196 0.334 RESID 54 (G): CA 45.870 45.870 45.583 0.287 RESID 54 (G): H 9.080 9.080 8.211 0.869 RESID 55 (E): N 118.200 118.200 119.018 -0.818 RESID 55 (E): C 177.350 177.350 176.899 0.451 RESID 55 (E): CA 56.100 56.100 55.138 0.962 RESID 55 (E): CB 31.140 31.140 31.973 -0.833 RESID 55 (E): H 8.790 8.790 8.413 0.377 RESID 56 (G): N 109.740 109.740 108.383 1.357 RESID 56 (G): C 173.400 173.400 173.398 0.002 RESID 56 (G): CA 44.690 44.690 45.131 -0.441 RESID 56 (G): H 8.580 8.580 8.314 0.266 RESID 57 (E): N 122.180 122.180 121.748 0.432 RESID 57 (E): C 175.970 175.970 174.512 1.458 RESID 57 (E): CA 55.100 55.100 55.167 -0.067 RESID 57 (E): CB 31.770 31.770 32.430 -0.660 RESID 57 (E): H 8.810 8.810 8.044 0.766 RESID 58 (L): N 126.040 126.040 126.466 -0.426 RESID 58 (L): C 173.100 173.100 173.926 -0.826 RESID 58 (L): CA 53.680 53.680 54.247 -0.567 RESID 58 (L): CB 46.440 46.440 45.345 1.095 RESID 58 (L): H 8.720 8.720 8.281 0.439 RESID 59 (Q): N 127.940 127.940 128.096 -0.156 RESID 59 (Q): C 174.540 174.540 174.407 0.133 RESID 59 (Q): CA 53.840 53.840 54.454 -0.614 RESID 59 (Q): CB 29.790 29.790 29.240 0.550 RESID 59 (Q): H 8.400 8.400 8.497 -0.097 RESID 60 (I): N 124.610 124.610 126.948 -2.338 RESID 60 (I): C 174.340 174.340 173.237 1.103 RESID 60 (I): CA 61.330 61.330 59.472 1.858 RESID 60 (I): CB 40.750 40.750 41.466 -0.716 RESID 60 (I): H 9.100 9.100 8.204 0.896 RESID 61 (D): N 127.350 127.350 126.485 0.865 RESID 61 (D): C 176.210 176.210 174.562 1.648 RESID 61 (D): CA 53.900 53.900 52.888 1.012 RESID 61 (D): CB 42.480 42.480 42.042 0.438 RESID 61 (D): H 9.070 9.070 8.175 0.895 RESID 62 (G): N 110.340 110.340 107.318 3.022 RESID 62 (G): C 170.870 170.870 172.046 -1.176 RESID 62 (G): CA 45.490 45.490 44.406 1.084 RESID 62 (G): H 6.590 6.590 7.711 -1.121 RESID 63 (V): N 122.570 122.570 120.100 2.470 RESID 63 (V): C 176.030 176.030 174.281 1.749 RESID 63 (V): CA 61.010 61.010 58.965 2.045 RESID 63 (V): CB 34.850 34.850 34.693 0.157 RESID 63 (V): H 8.070 8.070 7.704 0.366 RESID 64 (V): N 125.470 125.470 123.613 1.857 RESID 64 (V): C 174.410 174.410 174.128 0.282 RESID 64 (V): CA 61.220 61.220 60.569 0.651 RESID 64 (V): CB 35.690 35.690 34.445 1.245 RESID 64 (V): H 9.010 9.010 8.018 0.992 RESID 65 (K): N 129.120 129.120 126.597 2.523 RESID 65 (K): C 175.120 175.120 176.128 -1.008 RESID 65 (K): CA 54.310 54.310 54.589 -0.279 RESID 65 (K): CB 32.440 32.440 34.054 -1.614 RESID 65 (K): H 9.150 9.150 8.873 0.277 RESID 66 (G): N 115.020 115.020 112.931 2.089 RESID 66 (G): C 170.210 170.210 172.698 -2.488 RESID 66 (G): CA 44.480 44.480 44.974 -0.494 RESID 66 (G): H 8.300 8.300 7.982 0.318 RESID 67 (D): N 115.420 115.420 122.909 -7.489 RESID 67 (D): C 176.920 176.920 175.965 0.955 RESID 67 (D): CA 53.330 53.330 55.147 -1.817 RESID 67 (D): CB 41.950 41.950 42.778 -0.828 RESID 67 (D): H 7.690 7.690 8.356 -0.666 RESID 68 (V): N 122.440 122.440 121.580 0.860 RESID 68 (V): C 174.450 174.450 174.280 0.170 RESID 68 (V): CA 60.970 60.970 60.975 -0.005 RESID 68 (V): CB 35.240 35.240 33.410 1.829 RESID 68 (V): H 8.930 8.930 8.037 0.893 RESID 69 (R): N 130.610 130.610 129.123 1.487 RESID 69 (R): C 175.150 175.150 173.882 1.268 RESID 69 (R): CA 54.820 54.820 53.921 0.899 RESID 69 (R): CB 32.000 32.000 31.998 0.001 RESID 69 (R): H 9.110 9.110 8.436 0.674 RESID 70 (V): N 114.530 114.530 124.823 -10.293 RESID 70 (V): C 175.440 175.440 174.368 1.072 RESID 70 (V): CA 58.400 58.400 59.879 -1.479 RESID 70 (V): CB 35.370 35.370 35.628 -0.258 RESID 70 (V): H 8.290 8.290 7.663 0.627 RESID 71 (G): N 108.150 108.150 109.747 -1.597 RESID 71 (G): C 174.710 174.710 173.713 0.997 RESID 71 (G): CA 47.900 47.900 46.584 1.317 RESID 71 (G): H 8.110 8.110 8.541 -0.431 RESID 72 (R): N 120.660 120.660 119.978 0.682 RESID 72 (R): C 173.620 173.620 174.069 -0.449 RESID 72 (R): CA 55.320 55.320 54.632 0.688 RESID 72 (R): CB 33.780 33.780 32.630 1.150 RESID 72 (R): H 7.690 7.690 7.922 -0.232 RESID 73 (L): N 125.710 125.710 128.897 -3.187 RESID 73 (L): C 175.230 175.230 175.099 0.131 RESID 73 (L): CA 52.550 52.550 53.470 -0.920 RESID 73 (L): CB 46.530 46.530 44.928 1.602 RESID 73 (L): H 8.570 8.570 8.888 -0.318 RESID 74 (T): N 123.150 123.150 120.863 2.287 RESID 74 (T): C 173.670 173.670 174.199 -0.529 RESID 74 (T): CA 61.480 61.480 60.466 1.014 RESID 74 (T): CB 70.710 70.710 69.807 0.903 RESID 74 (T): H 8.860 8.860 8.399 0.461 RESID 75 (V): N 127.890 127.890 126.489 1.401 RESID 75 (V): C 176.800 176.800 176.783 0.017 RESID 75 (V): CA 61.130 61.130 62.478 -1.348 RESID 75 (V): CB 32.840 32.840 31.167 1.673 RESID 75 (V): H 8.910 8.910 8.084 0.826 RESID 76 (G): N 116.590 116.590 115.348 1.242 RESID 76 (G): C 174.060 174.060 174.432 -0.372 RESID 76 (G): CA 45.230 45.230 45.441 -0.211 RESID 76 (G): H 8.980 8.980 9.174 -0.194 RESID 77 (E): N 121.140 121.140 119.079 2.061 RESID 77 (E): C 178.620 178.620 179.099 -0.479 RESID 77 (E): CA 60.500 60.500 57.661 2.839 RESID 77 (E): CB 30.120 30.120 30.159 -0.039 RESID 77 (E): H 9.260 9.260 8.500 0.760 RESID 78 (T): N 105.330 105.330 110.636 -5.306 RESID 78 (T): C 174.990 174.990 176.047 -1.057 RESID 78 (T): CA 62.040 62.040 63.749 -1.709 RESID 78 (T): CB 69.880 69.880 69.135 0.745 RESID 78 (T): H 8.010 8.010 8.711 -0.701 RESID 79 (G): N 111.420 111.420 110.805 0.615 RESID 79 (G): C 174.270 174.270 173.735 0.535 RESID 79 (G): CA 45.250 45.250 45.992 -0.742 RESID 79 (G): H 8.240 8.240 8.522 -0.282 RESID 80 (H): N 123.970 123.970 118.426 5.544 RESID 80 (H): C 173.800 173.800 174.093 -0.293 RESID 80 (H): CA 54.860 54.860 55.910 -1.050 RESID 80 (H): CB 35.070 35.070 30.966 4.104 RESID 80 (H): H 8.860 8.860 7.583 1.277 RESID 81 (V): N 125.720 125.720 126.049 -0.329 RESID 81 (V): C 174.580 174.580 173.779 0.801 RESID 81 (V): CA 60.660 60.660 62.179 -1.519 RESID 81 (V): CB 34.860 34.860 34.077 0.783 RESID 81 (V): H 8.900 8.900 8.180 0.720 RESID 82 (E): N 129.500 129.500 127.105 2.395 RESID 82 (E): C 175.200 175.200 175.487 -0.287 RESID 82 (E): CA 53.900 53.900 55.113 -1.213 RESID 82 (E): CB 30.870 30.870 32.415 -1.545 RESID 82 (E): H 9.270 9.270 8.285 0.985 RESID 83 (G): N 114.070 114.070 111.099 2.971 RESID 83 (G): C 171.310 171.310 172.220 -0.910 RESID 83 (G): CA 44.950 44.950 45.191 -0.241 RESID 83 (G): H 8.450 8.450 8.245 0.204 RESID 84 (S): N 113.810 113.810 117.389 -3.579 RESID 84 (S): C 173.140 173.140 174.227 -1.087 RESID 84 (S): CA 57.720 57.720 57.254 0.466 RESID 84 (S): CB 64.950 64.950 64.179 0.771 RESID 84 (S): H 8.320 8.320 8.145 0.175 RESID 85 (V): N 121.060 121.060 126.355 -5.295 RESID 85 (V): C 174.960 174.960 174.067 0.893 RESID 85 (V): CA 60.420 60.420 62.096 -1.676 RESID 85 (V): CB 34.900 34.900 33.642 1.258 RESID 85 (V): H 8.730 8.730 7.915 0.815 RESID 86 (Y): N 129.090 129.090 126.518 2.572 RESID 86 (Y): C 174.420 174.420 174.587 -0.167 RESID 86 (Y): CA 56.460 56.460 56.425 0.035 RESID 86 (Y): CB 40.850 40.850 40.935 -0.086 RESID 86 (Y): H 9.580 9.580 8.521 1.059 RESID 87 (A): N 122.670 122.670 126.008 -3.338 RESID 87 (A): C 177.320 177.320 175.510 1.810 RESID 87 (A): CA 51.260 51.260 51.235 0.025 RESID 87 (A): CB 22.450 22.450 21.834 0.616 RESID 87 (A): H 8.080 8.080 8.264 -0.184 RESID 88 (E): N 120.180 120.180 118.667 1.513 RESID 88 (E): C 177.310 177.310 176.497 0.813 RESID 88 (E): CA 59.190 59.190 58.057 1.133 RESID 88 (E): CB 29.650 29.650 31.493 -1.843 RESID 88 (E): H 8.640 8.640 8.381 0.259 RESID 89 (A): N 118.770 118.770 120.113 -1.343 RESID 89 (A): C 175.890 175.890 175.133 0.757 RESID 89 (A): CA 51.510 51.510 50.325 1.185 RESID 89 (A): CB 22.270 22.270 22.662 -0.392 RESID 89 (A): H 7.340 7.340 7.777 -0.437 RESID 90 (V): N 119.720 119.720 122.896 -3.176 RESID 90 (V): C 174.710 174.710 174.713 -0.003 RESID 90 (V): CA 60.520 60.520 61.230 -0.710 RESID 90 (V): CB 35.990 35.990 34.346 1.644 RESID 90 (V): H 8.490 8.490 8.078 0.412 RESID 91 (E): N 128.200 128.200 128.260 -0.060 RESID 91 (E): C 175.470 175.470 175.951 -0.481 RESID 91 (E): CA 54.790 54.790 54.883 -0.093 RESID 91 (E): CB 32.680 32.680 31.001 1.679 RESID 91 (E): H 9.070 9.070 8.289 0.781 RESID 92 (V): N 122.080 122.080 124.847 -2.767 RESID 92 (V): C 174.490 174.490 175.391 -0.901 RESID 92 (V): CA 62.660 62.660 62.059 0.601 RESID 92 (V): CB 33.090 33.090 31.935 1.155 RESID 92 (V): H 9.450 9.450 8.264 1.186 RESID 93 (R): N 123.900 123.900 125.302 -1.402 RESID 93 (R): C 176.280 176.280 175.086 1.194 RESID 93 (R): CA 56.290 56.290 55.264 1.026 RESID 93 (R): CB 30.890 30.890 31.749 -0.859 RESID 93 (R): H 9.200 9.200 8.229 0.971 RESID 94 (G): N 111.100 111.100 105.049 6.051 RESID 94 (G): C 170.710 170.710 172.084 -1.374 RESID 94 (G): CA 45.790 45.790 44.716 1.074 RESID 94 (G): H 6.250 6.250 7.695 -1.445 RESID 95 (R): N 126.190 126.190 119.159 7.031 RESID 95 (R): C 175.570 175.570 174.524 1.046 RESID 95 (R): CA 54.670 54.670 55.611 -0.941 RESID 95 (R): CB 33.920 33.920 32.763 1.157 RESID 95 (R): H 8.140 8.140 7.710 0.430 RESID 96 (V): N 124.800 124.800 123.083 1.717 RESID 96 (V): C 174.070 174.070 173.453 0.617 RESID 96 (V): CA 61.160 61.160 60.242 0.918 RESID 96 (V): CB 35.860 35.860 35.602 0.258 RESID 96 (V): H 9.430 9.430 8.555 0.875 RESID 97 (V): N 128.010 128.010 124.441 3.569 RESID 97 (V): C 176.430 176.430 174.513 1.917 RESID 97 (V): CA 61.080 61.080 59.435 1.645 RESID 97 (V): CB 33.630 33.630 32.717 0.913 RESID 97 (V): H 9.260 9.260 8.932 0.328 RESID 98 (G): N 116.340 116.340 115.023 1.317 RESID 98 (G): C 171.770 171.770 172.128 -0.358 RESID 98 (G): CA 45.890 45.890 46.330 -0.440 RESID 98 (G): H 8.600 8.600 8.430 0.170 RESID 99 (A): N 124.110 124.110 123.402 0.708 RESID 99 (A): C 176.060 176.060 174.882 1.178 RESID 99 (A): CA 51.690 51.690 51.854 -0.164 RESID 99 (A): CB 21.700 21.700 22.124 -0.424 RESID 99 (A): H 8.110 8.110 7.725 0.385 RESID 100 (I): N 119.340 119.340 115.781 3.559 RESID 100 (I): C 174.770 174.770 173.539 1.231 RESID 100 (I): CA 60.620 60.620 60.270 0.350 RESID 100 (I): CB 42.320 42.320 41.673 0.647 RESID 100 (I): H 8.910 8.910 8.258 0.652 RESID 101 (T): N 127.010 127.010 123.184 3.826 RESID 101 (T): C 173.980 173.980 173.634 0.346 RESID 101 (T): CA 61.620 61.620 61.377 0.243 RESID 101 (T): CB 69.700 69.700 70.677 -0.977 RESID 101 (T): H 8.950 8.950 8.737 0.213 RESID 102 (S): N 119.870 119.870 121.549 -1.679 RESID 102 (S): C 174.000 174.000 173.577 0.423 RESID 102 (S): CA 56.190 56.190 57.235 -1.045 RESID 102 (S): CB 64.710 64.710 67.078 -2.368 RESID 102 (S): H 8.800 8.800 8.252 0.548 RESID 103 (K): N 124.650 124.650 121.819 2.831 RESID 103 (K): C 177.200 177.200 176.006 1.194 RESID 103 (K): CA 61.300 61.300 57.898 3.402 RESID 103 (K): CB 32.510 32.510 33.453 -0.943 RESID 103 (K): H 7.560 7.560 8.519 -0.959 RESID 104 (Q): N 115.370 115.370 117.300 -1.930 RESID 104 (Q): C 174.650 174.650 173.787 0.863 RESID 104 (Q): CA 54.860 54.860 54.364 0.496 RESID 104 (Q): CB 31.880 31.880 32.940 -1.060 RESID 104 (Q): H 7.650 7.650 7.885 -0.235 RESID 105 (V): N 125.510 125.510 124.715 0.795 RESID 105 (V): C 174.530 174.530 173.133 1.397 RESID 105 (V): CA 60.920 60.920 60.438 0.482 RESID 105 (V): CB 35.000 35.000 35.002 -0.001 RESID 105 (V): H 8.670 8.670 8.249 0.421 RESID 106 (R): CA 55.050 55.050 53.648 1.403 RESID 106 (R): CB 33.740 33.740 33.621 0.119 RESID 106 (R): H 8.560 8.560 8.487 0.073 RESID 107 (L): N 125.820 125.820 125.252 0.568 RESID 107 (L): C 176.190 176.190 175.246 0.944 RESID 107 (L): CA 53.570 53.570 54.172 -0.603 RESID 107 (L): CB 41.130 41.130 40.649 0.481 RESID 107 (L): H 8.730 8.730 8.180 0.550 RESID 108 (Y): N 120.870 120.870 124.100 -3.230 RESID 108 (Y): C 178.880 178.880 177.028 1.852 RESID 108 (Y): CA 59.530 59.530 58.530 1.000 RESID 108 (Y): CB 39.780 39.780 40.577 -0.797 RESID 108 (Y): H 8.280 8.280 7.772 0.508 RESID 109 (G): N 112.380 112.380 109.958 2.422 RESID 109 (G): C 172.330 172.330 175.209 -2.879 RESID 109 (G): CA 47.280 47.280 45.145 2.135 RESID 109 (G): H 10.080 10.080 8.841 1.239 RESID 110 (T): N 103.280 103.280 117.263 -13.983 RESID 110 (T): C 175.370 175.370 174.900 0.470 RESID 110 (T): CA 61.220 61.220 62.474 -1.254 RESID 110 (T): CB 70.160 70.160 67.546 2.614 RESID 110 (T): H 6.910 6.910 8.524 -1.614 RESID 111 (S): N 118.040 118.040 116.245 1.795 RESID 111 (S): C 174.740 174.740 173.192 1.548 RESID 111 (S): CA 59.070 59.070 59.797 -0.727 RESID 111 (S): CB 67.870 67.870 64.689 3.181 RESID 111 (S): H 7.960 7.960 7.865 0.095 RESID 112 (Y): N 124.220 124.220 120.278 3.942 RESID 112 (Y): C 174.090 174.090 173.718 0.372 RESID 112 (Y): CA 57.410 57.410 57.452 -0.042 RESID 112 (Y): CB 41.690 41.690 43.454 -1.764 RESID 112 (Y): H 8.720 8.720 7.971 0.749 RESID 113 (V): N 129.090 129.090 124.582 4.508 RESID 113 (V): C 173.870 173.870 174.125 -0.255 RESID 113 (V): CA 61.040 61.040 61.290 -0.250 RESID 113 (V): CB 34.930 34.930 34.725 0.205 RESID 113 (V): H 9.640 9.640 7.911 1.729 RESID 114 (D): N 127.460 127.460 126.404 1.056 RESID 114 (D): C 176.250 176.250 175.332 0.918 RESID 114 (D): CA 51.470 51.470 53.102 -1.632 RESID 114 (D): CB 43.220 43.220 43.634 -0.414 RESID 114 (D): H 8.630 8.630 8.150 0.480 RESID 115 (G): N 113.040 113.040 111.097 1.943 RESID 115 (G): C 171.140 171.140 172.318 -1.178 RESID 115 (G): CA 45.150 45.150 44.927 0.223 RESID 115 (G): H 8.880 8.880 8.216 0.664 RESID 116 (D): N 117.450 117.450 122.634 -5.184 RESID 116 (D): C 176.850 176.850 175.394 1.456 RESID 116 (D): CA 53.360 53.360 53.683 -0.323 RESID 116 (D): CB 42.370 42.370 41.917 0.453 RESID 116 (D): H 7.390 7.390 8.041 -0.651 RESID 117 (I): N 121.440 121.440 126.337 -4.897 RESID 117 (I): C 176.780 176.780 174.860 1.920 RESID 117 (I): CA 60.720 60.720 60.126 0.594 RESID 117 (I): CB 38.630 38.630 40.269 -1.639 RESID 117 (I): H 9.200 9.200 7.992 1.208 RESID 118 (T): N 131.550 131.550 123.169 8.381 RESID 118 (T): C 173.630 173.630 172.995 0.635 RESID 118 (T): CA 62.110 62.110 61.366 0.744 RESID 118 (T): CB 67.860 67.860 69.209 -1.349 RESID 118 (T): H 9.560 9.560 8.534 1.026 RESID 119 (H): N 121.300 121.300 123.496 -2.196 RESID 119 (H): C 174.780 174.780 174.168 0.612 RESID 119 (H): CA 55.850 55.850 52.711 3.139 RESID 119 (H): CB 32.550 32.550 31.438 1.112 RESID 119 (H): H 8.290 8.290 8.051 0.239 RESID 120 (E): N 118.130 118.130 119.449 -1.319 RESID 120 (E): C 177.120 177.120 177.024 0.096 RESID 120 (E): CA 58.780 58.780 57.370 1.409 RESID 120 (E): CB 30.300 30.300 30.895 -0.596 RESID 120 (E): H 7.710 7.710 8.552 -0.842 RESID 121 (Q): N 117.670 117.670 117.858 -0.188 RESID 121 (Q): C 172.760 172.760 174.170 -1.410 RESID 121 (Q): CA 55.880 55.880 54.962 0.919 RESID 121 (Q): CB 32.580 32.580 31.169 1.411 RESID 121 (Q): H 8.950 8.950 8.008 0.942 RESID 122 (L): N 126.250 126.250 118.068 8.182 RESID 122 (L): C 173.300 173.300 175.315 -2.015 RESID 122 (L): CA 53.820 53.820 53.285 0.535 RESID 122 (L): CB 45.450 45.450 45.933 -0.483 RESID 122 (L): H 8.660 8.660 8.247 0.413 RESID 123 (A): N 126.670 126.670 124.946 1.724 RESID 123 (A): C 175.940 175.940 175.803 0.137 RESID 123 (A): CA 49.570 49.570 51.448 -1.878 RESID 123 (A): CB 22.350 22.350 22.296 0.055 RESID 123 (A): H 8.090 8.090 8.440 -0.350 RESID 124 (M): N 119.800 119.800 120.682 -0.882 RESID 124 (M): C 174.960 174.960 175.202 -0.242 RESID 124 (M): CA 54.770 54.770 53.681 1.089 RESID 124 (M): CB 37.620 37.620 32.438 5.182 RESID 124 (M): H 8.810 8.810 8.492 0.318 RESID 125 (E): N 125.500 125.500 123.991 1.509 RESID 125 (E): C 175.410 175.410 176.116 -0.706 RESID 125 (E): CA 54.670 54.670 54.371 0.299 RESID 125 (E): CB 31.510 31.510 31.697 -0.187 RESID 125 (E): H 8.760 8.760 7.941 0.819 RESID 126 (T): N 118.440 118.440 114.949 3.491 RESID 126 (T): C 174.300 174.300 175.325 -1.025 RESID 126 (T): CA 65.870 65.870 64.687 1.183 RESID 126 (T): CB 69.050 69.050 69.064 -0.014 RESID 127 (G): N 116.970 116.970 112.557 4.413 RESID 127 (G): C 175.320 175.320 173.073 2.247 RESID 127 (G): CA 45.000 45.000 44.968 0.032 RESID 128 (A): N 124.190 124.190 123.703 0.487 RESID 128 (A): C 177.670 177.670 175.859 1.811 RESID 128 (A): CA 53.640 53.640 51.527 2.113 RESID 128 (A): CB 19.750 19.750 19.621 0.129 RESID 128 (A): H 7.930 7.930 7.415 0.515 RESID 129 (F): N 127.300 127.300 126.097 1.203 RESID 129 (F): C 173.400 173.400 173.052 0.348 RESID 129 (F): CA 56.890 56.890 56.526 0.364 RESID 129 (F): CB 40.520 40.520 41.391 -0.871 RESID 129 (F): H 8.550 8.550 8.062 0.488 RESID 130 (F): N 131.220 131.220 120.283 10.937 RESID 130 (F): C 173.550 173.550 174.032 -0.482 RESID 130 (F): CA 53.370 53.370 55.557 -2.187 RESID 130 (F): CB 40.460 40.460 41.569 -1.109 RESID 130 (F): H 8.860 8.860 7.577 1.283 RESID 131 (Q): N 130.230 130.230 124.738 5.492 RESID 131 (Q): C 173.350 173.350 174.592 -1.242 RESID 131 (Q): CA 53.420 53.420 54.628 -1.208 RESID 131 (Q): CB 33.000 33.000 30.564 2.436 RESID 131 (Q): H 8.840 8.840 8.437 0.403 RESID 132 (G): N 112.460 112.460 109.629 2.831 RESID 132 (G): C 172.750 172.750 172.683 0.067 RESID 132 (G): CA 44.470 44.470 44.997 -0.527 RESID 133 (R): N 119.950 119.950 121.003 -1.053 RESID 133 (R): C 173.910 173.910 175.635 -1.725 RESID 133 (R): CA 55.870 55.870 55.763 0.107 RESID 133 (R): CB 32.190 32.190 30.774 1.416 RESID 133 (R): H 8.470 8.470 8.249 0.221 RESID 134 (S): N 119.120 119.120 119.552 -0.432 RESID 134 (S): C 174.260 174.260 173.694 0.566 RESID 134 (S): CA 57.140 57.140 57.916 -0.776 RESID 134 (S): CB 63.450 63.450 64.589 -1.139 RESID 134 (S): H 8.680 8.680 8.558 0.122 RESID 135 (L): N 127.740 127.740 126.426 1.314 RESID 135 (L): C 174.990 174.990 174.826 0.164 RESID 135 (L): CA 53.220 53.220 54.425 -1.205 RESID 135 (L): CB 45.180 45.180 44.428 0.752 RESID 135 (L): H 8.560 8.560 8.234 0.326 RESID 136 (K): N 118.190 118.190 125.418 -7.228 RESID 136 (K): C 178.030 178.030 176.576 1.454 RESID 136 (K): CA 52.060 52.060 55.338 -3.278 RESID 136 (K): CB 32.010 32.010 32.731 -0.721 RESID 136 (K): H 8.180 8.180 8.476 -0.296 RESID 137 (F): N 121.570 121.570 127.863 -6.293 RESID 137 (F): C 176.370 176.370 175.183 1.187 RESID 137 (F): CA 58.940 58.940 59.638 -0.698 RESID 137 (F): CB 39.730 39.730 39.148 0.582 RESID 137 (F): H 7.800 7.800 8.479 -0.679 RESID 138 (Q): N 123.070 123.070 126.140 -3.070 RESID 138 (Q): H 8.560 8.560 8.172 0.388 N HA C CA CB H RESID 39 (A): -1.185 ----- -0.060 2.002 0.457 -0.049 RESID 40 (S): -4.349 ----- 0.003 1.654 2.420 -0.300 RESID 41 (L): 3.773 ----- -1.375 0.133 1.554 1.159 RESID 42 (L): -2.391 ----- -1.241 -0.904 -1.716 0.271 RESID 43 (S): 2.845 ----- -2.429 -0.085 0.572 0.242 RESID 44 (A): -2.312 ----- -0.912 0.285 -0.409 -0.052 RESID 45 (D): -4.144 ----- 0.988 -1.020 2.563 -0.632 RESID 46 (L): 1.168 ----- 0.893 0.616 1.103 0.329 RESID 47 (T): 1.073 ----- -0.162 1.143 1.943 0.670 RESID 48 (I): -1.152 ----- -0.007 -2.367 1.444 1.124 RESID 49 (E): 4.063 ----- -2.228 -0.237 -2.674 0.346 RESID 50 (G): 0.561 ----- -2.573 0.012 ----- 0.087 RESID 51 (G): -6.863 ----- 0.697 -0.371 ----- -0.135 RESID 52 (V): -0.813 ----- 0.881 -0.016 0.805 0.455 RESID 53 (T): 5.231 ----- 0.018 0.678 0.984 1.031 RESID 54 (G): 2.160 ----- 0.334 0.287 ----- 0.869 RESID 55 (E): -0.818 ----- 0.451 0.962 -0.833 0.377 RESID 56 (G): 1.357 ----- 0.002 -0.441 ----- 0.266 RESID 57 (E): 0.432 ----- 1.458 -0.067 -0.660 0.766 RESID 58 (L): -0.426 ----- -0.826 -0.567 1.095 0.439 RESID 59 (Q): -0.156 ----- 0.133 -0.614 0.550 -0.097 RESID 60 (I): -2.338 ----- 1.103 1.858 -0.716 0.896 RESID 61 (D): 0.865 ----- 1.648 1.012 0.438 0.895 RESID 62 (G): 3.022 ----- -1.176 1.084 ----- -1.121 RESID 63 (V): 2.470 ----- 1.749 2.045 0.157 0.366 RESID 64 (V): 1.857 ----- 0.282 0.651 1.245 0.992 RESID 65 (K): 2.523 ----- -1.008 -0.279 -1.614 0.277 RESID 66 (G): 2.089 ----- -2.488 -0.494 ----- 0.318 RESID 67 (D): -7.489 ----- 0.955 -1.817 -0.828 -0.666 RESID 68 (V): 0.860 ----- 0.170 -0.005 1.829 0.893 RESID 69 (R): 1.487 ----- 1.268 0.899 0.001 0.674 RESID 70 (V): -10.293 ----- 1.072 -1.479 -0.258 0.627 RESID 71 (G): -1.597 ----- 0.997 1.317 ----- -0.431 RESID 72 (R): 0.682 ----- -0.449 0.688 1.150 -0.232 RESID 73 (L): -3.187 ----- 0.131 -0.920 1.602 -0.318 RESID 74 (T): 2.287 ----- -0.529 1.014 0.903 0.461 RESID 75 (V): 1.401 ----- 0.017 -1.348 1.673 0.826 RESID 76 (G): 1.242 ----- -0.372 -0.211 ----- -0.194 RESID 77 (E): 2.061 ----- -0.479 2.839 -0.039 0.760 RESID 78 (T): -5.306 ----- -1.057 -1.709 0.745 -0.701 RESID 79 (G): 0.615 ----- 0.535 -0.742 ----- -0.282 RESID 80 (H): 5.544 ----- -0.293 -1.050 4.104 1.277 RESID 81 (V): -0.329 ----- 0.801 -1.519 0.783 0.720 RESID 82 (E): 2.395 ----- -0.287 -1.213 -1.545 0.985 RESID 83 (G): 2.971 ----- -0.910 -0.241 ----- 0.204 RESID 84 (S): -3.579 ----- -1.087 0.466 0.771 0.175 RESID 85 (V): -5.295 ----- 0.893 -1.676 1.258 0.815 RESID 86 (Y): 2.572 ----- -0.167 0.035 -0.086 1.059 RESID 87 (A): -3.338 ----- 1.810 0.025 0.616 -0.184 RESID 88 (E): 1.513 ----- 0.813 1.133 -1.843 0.259 RESID 89 (A): -1.343 ----- 0.757 1.185 -0.392 -0.437 RESID 90 (V): -3.176 ----- -0.003 -0.710 1.644 0.412 RESID 91 (E): -0.060 ----- -0.481 -0.093 1.679 0.781 RESID 92 (V): -2.767 ----- -0.901 0.601 1.155 1.186 RESID 93 (R): -1.402 ----- 1.194 1.026 -0.859 0.971 RESID 94 (G): 6.051 ----- -1.374 1.074 ----- -1.445 RESID 95 (R): 7.031 ----- 1.046 -0.941 1.157 0.430 RESID 96 (V): 1.717 ----- 0.617 0.918 0.258 0.875 RESID 97 (V): 3.569 ----- 1.917 1.645 0.913 0.328 RESID 98 (G): 1.317 ----- -0.358 -0.440 ----- 0.170 RESID 99 (A): 0.708 ----- 1.178 -0.164 -0.424 0.385 RESID 100 (I): 3.559 ----- 1.231 0.350 0.647 0.652 RESID 101 (T): 3.826 ----- 0.346 0.243 -0.977 0.213 RESID 102 (S): -1.679 ----- 0.423 -1.045 -2.368 0.548 RESID 103 (K): 2.831 ----- 1.194 3.402 -0.943 -0.959 RESID 104 (Q): -1.930 ----- 0.863 0.496 -1.060 -0.235 RESID 105 (V): 0.795 ----- 1.397 0.482 -0.001 0.421 RESID 106 (R): ----- ----- ----- 1.403 0.119 0.073 RESID 107 (L): 0.568 ----- 0.944 -0.603 0.481 0.550 RESID 108 (Y): -3.230 ----- 1.852 1.000 -0.797 0.508 RESID 109 (G): 2.422 ----- -2.879 2.135 ----- 1.239 RESID 110 (T): -13.983 ----- 0.470 -1.254 2.614 -1.614 RESID 111 (S): 1.795 ----- 1.548 -0.727 3.181 0.095 RESID 112 (Y): 3.942 ----- 0.372 -0.042 -1.764 0.749 RESID 113 (V): 4.508 ----- -0.255 -0.250 0.205 1.729 RESID 114 (D): 1.056 ----- 0.918 -1.632 -0.414 0.480 RESID 115 (G): 1.943 ----- -1.178 0.223 ----- 0.664 RESID 116 (D): -5.184 ----- 1.456 -0.323 0.453 -0.651 RESID 117 (I): -4.897 ----- 1.920 0.594 -1.639 1.208 RESID 118 (T): 8.381 ----- 0.635 0.744 -1.349 1.026 RESID 119 (H): -2.196 ----- 0.612 3.139 1.112 0.239 RESID 120 (E): -1.319 ----- 0.096 1.409 -0.596 -0.842 RESID 121 (Q): -0.188 ----- -1.410 0.919 1.411 0.942 RESID 122 (L): 8.182 ----- -2.015 0.535 -0.483 0.413 RESID 123 (A): 1.724 ----- 0.137 -1.878 0.055 -0.350 RESID 124 (M): -0.882 ----- -0.242 1.089 5.182 0.318 RESID 125 (E): 1.509 ----- -0.706 0.299 -0.187 0.819 RESID 126 (T): 3.491 ----- -1.025 1.183 -0.014 ----- RESID 127 (G): 4.413 ----- 2.247 0.032 ----- ----- RESID 128 (A): 0.487 ----- 1.811 2.113 0.129 0.515 RESID 129 (F): 1.203 ----- 0.348 0.364 -0.871 0.488 RESID 130 (F): 10.937 ----- -0.482 -2.187 -1.109 1.283 RESID 131 (Q): 5.492 ----- -1.242 -1.208 2.436 0.403 RESID 132 (G): 2.831 ----- 0.067 -0.527 ----- ----- RESID 133 (R): -1.053 ----- -1.725 0.107 1.416 0.221 RESID 134 (S): -0.432 ----- 0.566 -0.776 -1.139 0.122 RESID 135 (L): 1.314 ----- 0.164 -1.205 0.752 0.326 RESID 136 (K): -7.228 ----- 1.454 -3.278 -0.721 -0.296 RESID 137 (F): -6.293 ----- 1.187 -0.698 0.582 -0.679 RESID 138 (Q): -3.070 ----- ----- ----- ----- 0.388 DATA CS_STAT_INFO N RMS: 3.835 ppm Count: 99 Average Difference: -0.293 +/- 3.843 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 99 Average Difference: -0.140 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 99 Average Difference: -0.103 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 83 Average Difference: -0.350 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 97 Average Difference: -0.321 +/- 0.621 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.708 0.192 RESID 39 (A): N 130.020 130.020 118.898 11.122 RESID 39 (A): C 177.440 177.440 176.826 0.614 RESID 39 (A): CA 52.380 52.380 51.154 1.226 RESID 39 (A): CB 19.820 19.820 20.453 -0.633 RESID 39 (A): H 8.200 8.200 7.711 0.489 RESID 40 (S): N 115.080 115.080 119.197 -4.117 RESID 40 (S): C 173.460 173.460 172.835 0.625 RESID 40 (S): CA 60.040 60.040 57.348 2.692 RESID 40 (S): CB 66.420 66.420 65.366 1.054 RESID 40 (S): H 7.970 7.970 8.283 -0.313 RESID 41 (L): N 127.860 127.860 126.989 0.871 RESID 41 (L): C 174.130 174.130 176.679 -2.549 RESID 41 (L): CA 54.660 54.660 54.243 0.417 RESID 41 (L): CB 46.300 46.300 42.959 3.341 RESID 41 (L): H 9.490 9.490 8.677 0.813 RESID 42 (L): N 126.730 126.730 127.150 -0.420 RESID 42 (L): C 175.120 175.120 176.090 -0.970 RESID 42 (L): CA 52.710 52.710 53.528 -0.818 RESID 42 (L): CB 41.460 41.460 42.999 -1.539 RESID 42 (L): H 8.640 8.640 8.664 -0.024 RESID 43 (S): N 123.530 123.530 121.536 1.994 RESID 43 (S): C 172.810 172.810 175.453 -2.643 RESID 43 (S): CA 58.990 58.990 58.346 0.644 RESID 43 (S): CB 64.200 64.200 64.259 -0.059 RESID 43 (S): H 9.060 9.060 8.728 0.332 RESID 44 (A): N 119.250 119.250 120.979 -1.729 RESID 44 (A): C 177.720 177.720 178.572 -0.852 RESID 44 (A): CA 54.000 54.000 53.697 0.303 RESID 44 (A): CB 18.730 18.730 18.804 -0.074 RESID 44 (A): H 8.490 8.490 8.469 0.021 RESID 45 (D): N 114.450 114.450 117.391 -2.941 RESID 45 (D): C 175.800 175.800 175.393 0.407 RESID 45 (D): CA 53.980 53.980 55.069 -1.089 RESID 45 (D): CB 41.680 41.680 40.345 1.335 RESID 45 (D): H 8.080 8.080 7.856 0.224 RESID 46 (L): N 122.200 122.200 121.100 1.100 RESID 46 (L): C 176.290 176.290 175.757 0.533 RESID 46 (L): CA 54.620 54.620 54.285 0.335 RESID 46 (L): CB 45.960 45.960 43.219 2.741 RESID 46 (L): H 7.860 7.860 7.142 0.718 RESID 47 (T): N 119.850 119.850 118.731 1.119 RESID 47 (T): C 174.140 174.140 174.143 -0.003 RESID 47 (T): CA 61.650 61.650 60.552 1.098 RESID 47 (T): CB 71.210 71.210 69.523 1.687 RESID 47 (T): H 9.000 9.000 8.340 0.660 RESID 48 (I): N 128.090 128.090 128.559 -0.469 RESID 48 (I): C 174.810 174.810 175.003 -0.193 RESID 48 (I): CA 59.150 59.150 61.345 -2.195 RESID 48 (I): CB 40.110 40.110 38.869 1.241 RESID 48 (I): H 9.330 9.330 8.124 1.206 RESID 49 (E): N 129.080 129.080 124.304 4.776 RESID 49 (E): C 175.160 175.160 177.047 -1.887 RESID 49 (E): CA 54.500 54.500 55.486 -0.986 RESID 49 (E): CB 30.360 30.360 32.944 -2.584 RESID 49 (E): H 8.830 8.830 8.444 0.386 RESID 50 (G): N 114.250 114.250 114.424 -0.174 RESID 50 (G): C 170.510 170.510 173.458 -2.948 RESID 50 (G): CA 45.060 45.060 45.208 -0.148 RESID 50 (G): H 8.320 8.320 8.627 -0.307 RESID 51 (G): N 102.740 102.740 109.322 -6.582 RESID 51 (G): C 174.230 174.230 173.480 0.750 RESID 51 (G): CA 44.880 44.880 45.262 -0.382 RESID 51 (G): H 8.000 8.000 7.703 0.297 RESID 52 (V): N 122.770 122.770 119.359 3.411 RESID 52 (V): C 175.290 175.290 174.674 0.616 RESID 52 (V): CA 61.170 61.170 59.824 1.346 RESID 52 (V): CB 34.950 34.950 34.040 0.910 RESID 52 (V): H 8.550 8.550 7.990 0.560 RESID 53 (T): N 121.860 121.860 116.833 5.027 RESID 53 (T): C 173.790 173.790 174.073 -0.283 RESID 53 (T): CA 60.580 60.580 60.366 0.214 RESID 53 (T): CB 72.310 72.310 70.074 2.236 RESID 53 (T): H 9.150 9.150 8.295 0.855 RESID 54 (G): N 112.960 112.960 116.263 -3.303 RESID 54 (G): C 172.530 172.530 173.264 -0.734 RESID 54 (G): CA 45.870 45.870 45.877 -0.007 RESID 54 (G): H 9.080 9.080 8.320 0.760 RESID 55 (E): N 118.200 118.200 122.267 -4.067 RESID 55 (E): C 177.350 177.350 177.113 0.237 RESID 55 (E): CA 56.100 56.100 57.324 -1.224 RESID 55 (E): CB 31.140 31.140 30.302 0.838 RESID 55 (E): H 8.790 8.790 8.556 0.234 RESID 56 (G): N 109.740 109.740 107.593 2.147 RESID 56 (G): C 173.400 173.400 173.040 0.360 RESID 56 (G): CA 44.690 44.690 44.431 0.259 RESID 56 (G): H 8.580 8.580 8.265 0.315 RESID 57 (E): N 122.180 122.180 120.766 1.414 RESID 57 (E): C 175.970 175.970 175.128 0.842 RESID 57 (E): CA 55.100 55.100 55.537 -0.437 RESID 57 (E): CB 31.770 31.770 31.805 -0.035 RESID 57 (E): H 8.810 8.810 8.213 0.597 RESID 58 (L): N 126.040 126.040 128.283 -2.243 RESID 58 (L): C 173.100 173.100 174.151 -1.051 RESID 58 (L): CA 53.680 53.680 54.092 -0.412 RESID 58 (L): CB 46.440 46.440 45.228 1.212 RESID 58 (L): H 8.720 8.720 8.455 0.265 RESID 59 (Q): N 127.940 127.940 128.549 -0.609 RESID 59 (Q): C 174.540 174.540 174.120 0.420 RESID 59 (Q): CA 53.840 53.840 54.361 -0.521 RESID 59 (Q): CB 29.790 29.790 29.543 0.248 RESID 59 (Q): H 8.400 8.400 8.498 -0.098 RESID 60 (I): N 124.610 124.610 127.741 -3.131 RESID 60 (I): C 174.340 174.340 173.272 1.068 RESID 60 (I): CA 61.330 61.330 59.080 2.250 RESID 60 (I): CB 40.750 40.750 41.262 -0.512 RESID 60 (I): H 9.100 9.100 8.330 0.770 RESID 61 (D): N 127.350 127.350 126.669 0.681 RESID 61 (D): C 176.210 176.210 174.703 1.507 RESID 61 (D): CA 53.900 53.900 52.949 0.951 RESID 61 (D): CB 42.480 42.480 40.793 1.687 RESID 61 (D): H 9.070 9.070 8.805 0.265 RESID 62 (G): N 110.340 110.340 107.059 3.281 RESID 62 (G): C 170.870 170.870 172.242 -1.372 RESID 62 (G): CA 45.490 45.490 44.941 0.549 RESID 62 (G): H 6.590 6.590 7.796 -1.206 RESID 63 (V): N 122.570 122.570 119.812 2.758 RESID 63 (V): C 176.030 176.030 174.701 1.329 RESID 63 (V): CA 61.010 61.010 61.741 -0.731 RESID 63 (V): CB 34.850 34.850 32.951 1.899 RESID 63 (V): H 8.070 8.070 7.771 0.299 RESID 64 (V): N 125.470 125.470 128.450 -2.980 RESID 64 (V): C 174.410 174.410 173.758 0.652 RESID 64 (V): CA 61.220 61.220 60.225 0.995 RESID 64 (V): CB 35.690 35.690 33.574 2.116 RESID 64 (V): H 9.010 9.010 8.129 0.881 RESID 65 (K): N 129.120 129.120 128.676 0.444 RESID 65 (K): C 175.120 175.120 176.009 -0.889 RESID 65 (K): CA 54.310 54.310 54.434 -0.123 RESID 65 (K): CB 32.440 32.440 35.544 -3.103 RESID 65 (K): H 9.150 9.150 8.001 1.149 RESID 66 (G): N 115.020 115.020 111.565 3.455 RESID 66 (G): C 170.210 170.210 172.491 -2.281 RESID 66 (G): CA 44.480 44.480 44.508 -0.028 RESID 66 (G): H 8.300 8.300 7.951 0.349 RESID 67 (D): N 115.420 115.420 123.330 -7.910 RESID 67 (D): C 176.920 176.920 175.859 1.061 RESID 67 (D): CA 53.330 53.330 53.706 -0.376 RESID 67 (D): CB 41.950 41.950 42.230 -0.280 RESID 67 (D): H 7.690 7.690 8.257 -0.567 RESID 68 (V): N 122.440 122.440 125.973 -3.533 RESID 68 (V): C 174.450 174.450 174.207 0.243 RESID 68 (V): CA 60.970 60.970 61.532 -0.562 RESID 68 (V): CB 35.240 35.240 33.291 1.949 RESID 68 (V): H 8.930 8.930 8.258 0.672 RESID 69 (R): N 130.610 130.610 128.766 1.844 RESID 69 (R): C 175.150 175.150 174.569 0.581 RESID 69 (R): CA 54.820 54.820 54.611 0.209 RESID 69 (R): CB 32.000 32.000 32.313 -0.313 RESID 69 (R): H 9.110 9.110 8.540 0.570 RESID 70 (V): N 114.530 114.530 124.778 -10.248 RESID 70 (V): C 175.440 175.440 174.637 0.803 RESID 70 (V): CA 58.400 58.400 60.758 -2.358 RESID 70 (V): CB 35.370 35.370 36.693 -1.323 RESID 70 (V): H 8.290 8.290 7.913 0.377 RESID 71 (G): N 108.150 108.150 109.607 -1.457 RESID 71 (G): C 174.710 174.710 173.837 0.873 RESID 71 (G): CA 47.900 47.900 46.528 1.372 RESID 71 (G): H 8.110 8.110 8.597 -0.487 RESID 72 (R): N 120.660 120.660 119.200 1.460 RESID 72 (R): C 173.620 173.620 173.881 -0.261 RESID 72 (R): CA 55.320 55.320 54.587 0.732 RESID 72 (R): CB 33.780 33.780 32.908 0.872 RESID 72 (R): H 7.690 7.690 7.730 -0.040 RESID 73 (L): N 125.710 125.710 128.362 -2.652 RESID 73 (L): C 175.230 175.230 175.015 0.215 RESID 73 (L): CA 52.550 52.550 53.625 -1.075 RESID 73 (L): CB 46.530 46.530 44.642 1.888 RESID 73 (L): H 8.570 8.570 8.683 -0.113 RESID 74 (T): N 123.150 123.150 124.545 -1.395 RESID 74 (T): C 173.670 173.670 173.826 -0.156 RESID 74 (T): CA 61.480 61.480 61.843 -0.363 RESID 74 (T): CB 70.710 70.710 69.824 0.886 RESID 74 (T): H 8.860 8.860 8.548 0.312 RESID 75 (V): N 127.890 127.890 128.066 -0.176 RESID 75 (V): C 176.800 176.800 176.705 0.095 RESID 75 (V): CA 61.130 61.130 62.442 -1.312 RESID 75 (V): CB 32.840 32.840 31.103 1.737 RESID 75 (V): H 8.910 8.910 8.190 0.720 RESID 76 (G): N 116.590 116.590 116.206 0.384 RESID 76 (G): C 174.060 174.060 174.320 -0.260 RESID 76 (G): CA 45.230 45.230 45.299 -0.069 RESID 76 (G): H 8.980 8.980 9.054 -0.074 RESID 77 (E): N 121.140 121.140 118.379 2.761 RESID 77 (E): C 178.620 178.620 178.369 0.251 RESID 77 (E): CA 60.500 60.500 58.258 2.243 RESID 77 (E): CB 30.120 30.120 30.034 0.086 RESID 77 (E): H 9.260 9.260 8.534 0.726 RESID 78 (T): N 105.330 105.330 113.520 -8.190 RESID 78 (T): C 174.990 174.990 175.673 -0.683 RESID 78 (T): CA 62.040 62.040 64.345 -2.305 RESID 78 (T): CB 69.880 69.880 68.547 1.333 RESID 78 (T): H 8.010 8.010 8.059 -0.049 RESID 79 (G): N 111.420 111.420 109.522 1.898 RESID 79 (G): C 174.270 174.270 174.329 -0.059 RESID 79 (G): CA 45.250 45.250 46.101 -0.851 RESID 79 (G): H 8.240 8.240 8.433 -0.193 RESID 80 (H): N 123.970 123.970 118.347 5.623 RESID 80 (H): C 173.800 173.800 173.827 -0.027 RESID 80 (H): CA 54.860 54.860 55.809 -0.949 RESID 80 (H): CB 35.070 35.070 31.354 3.716 RESID 80 (H): H 8.860 8.860 7.657 1.203 RESID 81 (V): N 125.720 125.720 125.686 0.034 RESID 81 (V): C 174.580 174.580 173.952 0.628 RESID 81 (V): CA 60.660 60.660 62.263 -1.603 RESID 81 (V): CB 34.860 34.860 34.831 0.029 RESID 81 (V): H 8.900 8.900 8.090 0.810 RESID 82 (E): N 129.500 129.500 127.027 2.473 RESID 82 (E): C 175.200 175.200 175.870 -0.670 RESID 82 (E): CA 53.900 53.900 54.970 -1.070 RESID 82 (E): CB 30.870 30.870 32.403 -1.533 RESID 82 (E): H 9.270 9.270 8.303 0.967 RESID 83 (G): N 114.070 114.070 112.225 1.845 RESID 83 (G): C 171.310 171.310 172.109 -0.799 RESID 83 (G): CA 44.950 44.950 45.368 -0.418 RESID 83 (G): H 8.450 8.450 8.078 0.372 RESID 84 (S): N 113.810 113.810 117.625 -3.815 RESID 84 (S): C 173.140 173.140 173.860 -0.720 RESID 84 (S): CA 57.720 57.720 57.299 0.421 RESID 84 (S): CB 64.950 64.950 63.937 1.013 RESID 84 (S): H 8.320 8.320 8.074 0.246 RESID 85 (V): N 121.060 121.060 127.986 -6.926 RESID 85 (V): C 174.960 174.960 174.203 0.757 RESID 85 (V): CA 60.420 60.420 61.773 -1.353 RESID 85 (V): CB 34.900 34.900 32.982 1.918 RESID 85 (V): H 8.730 8.730 8.373 0.357 RESID 86 (Y): N 129.090 129.090 126.412 2.678 RESID 86 (Y): C 174.420 174.420 174.457 -0.037 RESID 86 (Y): CA 56.460 56.460 56.544 -0.084 RESID 86 (Y): CB 40.850 40.850 40.954 -0.104 RESID 86 (Y): H 9.580 9.580 8.796 0.784 RESID 87 (A): N 122.670 122.670 126.131 -3.461 RESID 87 (A): C 177.320 177.320 175.441 1.879 RESID 87 (A): CA 51.260 51.260 51.130 0.130 RESID 87 (A): CB 22.450 22.450 21.990 0.460 RESID 87 (A): H 8.080 8.080 8.296 -0.216 RESID 88 (E): N 120.180 120.180 118.658 1.522 RESID 88 (E): C 177.310 177.310 176.398 0.912 RESID 88 (E): CA 59.190 59.190 58.079 1.111 RESID 88 (E): CB 29.650 29.650 31.361 -1.711 RESID 88 (E): H 8.640 8.640 8.285 0.355 RESID 89 (A): N 118.770 118.770 120.035 -1.265 RESID 89 (A): C 175.890 175.890 175.166 0.724 RESID 89 (A): CA 51.510 51.510 50.435 1.075 RESID 89 (A): CB 22.270 22.270 22.708 -0.438 RESID 89 (A): H 7.340 7.340 7.969 -0.629 RESID 90 (V): N 119.720 119.720 122.668 -2.948 RESID 90 (V): C 174.710 174.710 174.647 0.063 RESID 90 (V): CA 60.520 60.520 60.831 -0.311 RESID 90 (V): CB 35.990 35.990 34.205 1.785 RESID 90 (V): H 8.490 8.490 8.066 0.424 RESID 91 (E): N 128.200 128.200 128.051 0.149 RESID 91 (E): C 175.470 175.470 175.757 -0.287 RESID 91 (E): CA 54.790 54.790 54.991 -0.201 RESID 91 (E): CB 32.680 32.680 30.685 1.995 RESID 91 (E): H 9.070 9.070 8.182 0.888 RESID 92 (V): N 122.080 122.080 125.089 -3.009 RESID 92 (V): C 174.490 174.490 175.292 -0.802 RESID 92 (V): CA 62.660 62.660 62.161 0.499 RESID 92 (V): CB 33.090 33.090 32.150 0.940 RESID 92 (V): H 9.450 9.450 8.177 1.273 RESID 93 (R): N 123.900 123.900 125.181 -1.281 RESID 93 (R): C 176.280 176.280 174.880 1.400 RESID 93 (R): CA 56.290 56.290 55.328 0.962 RESID 93 (R): CB 30.890 30.890 31.837 -0.947 RESID 93 (R): H 9.200 9.200 8.224 0.976 RESID 94 (G): N 111.100 111.100 105.653 5.447 RESID 94 (G): C 170.710 170.710 172.122 -1.412 RESID 94 (G): CA 45.790 45.790 44.924 0.866 RESID 94 (G): H 6.250 6.250 8.059 -1.809 RESID 95 (R): N 126.190 126.190 119.696 6.494 RESID 95 (R): C 175.570 175.570 174.483 1.087 RESID 95 (R): CA 54.670 54.670 55.702 -1.032 RESID 95 (R): CB 33.920 33.920 32.503 1.417 RESID 95 (R): H 8.140 8.140 7.755 0.385 RESID 96 (V): N 124.800 124.800 123.474 1.326 RESID 96 (V): C 174.070 174.070 173.166 0.904 RESID 96 (V): CA 61.160 61.160 59.951 1.209 RESID 96 (V): CB 35.860 35.860 35.176 0.684 RESID 96 (V): H 9.430 9.430 8.825 0.605 RESID 97 (V): N 128.010 128.010 123.314 4.696 RESID 97 (V): C 176.430 176.430 174.285 2.145 RESID 97 (V): CA 61.080 61.080 59.801 1.279 RESID 97 (V): CB 33.630 33.630 33.972 -0.342 RESID 97 (V): H 9.260 9.260 8.569 0.691 RESID 98 (G): N 116.340 116.340 114.670 1.670 RESID 98 (G): C 171.770 171.770 172.080 -0.310 RESID 98 (G): CA 45.890 45.890 46.135 -0.245 RESID 98 (G): H 8.600 8.600 8.444 0.156 RESID 99 (A): N 124.110 124.110 123.604 0.506 RESID 99 (A): C 176.060 176.060 174.550 1.510 RESID 99 (A): CA 51.690 51.690 51.874 -0.184 RESID 99 (A): CB 21.700 21.700 22.384 -0.684 RESID 99 (A): H 8.110 8.110 7.841 0.269 RESID 100 (I): N 119.340 119.340 123.291 -3.951 RESID 100 (I): C 174.770 174.770 173.347 1.423 RESID 100 (I): CA 60.620 60.620 59.779 0.841 RESID 100 (I): CB 42.320 42.320 41.740 0.580 RESID 100 (I): H 8.910 8.910 8.170 0.740 RESID 101 (T): N 127.010 127.010 125.594 1.416 RESID 101 (T): C 173.980 173.980 173.376 0.604 RESID 101 (T): CA 61.620 61.620 60.977 0.643 RESID 101 (T): CB 69.700 69.700 71.212 -1.512 RESID 101 (T): H 8.950 8.950 8.777 0.173 RESID 102 (S): N 119.870 119.870 119.332 0.538 RESID 102 (S): C 174.000 174.000 173.056 0.944 RESID 102 (S): CA 56.190 56.190 57.465 -1.275 RESID 102 (S): CB 64.710 64.710 65.626 -0.916 RESID 102 (S): H 8.800 8.800 8.599 0.201 RESID 103 (K): N 124.650 124.650 119.968 4.682 RESID 103 (K): C 177.200 177.200 176.404 0.796 RESID 103 (K): CA 61.300 61.300 57.993 3.307 RESID 103 (K): CB 32.510 32.510 33.253 -0.743 RESID 103 (K): H 7.560 7.560 8.593 -1.033 RESID 104 (Q): N 115.370 115.370 117.942 -2.572 RESID 104 (Q): C 174.650 174.650 174.226 0.424 RESID 104 (Q): CA 54.860 54.860 54.589 0.271 RESID 104 (Q): CB 31.880 31.880 31.688 0.192 RESID 104 (Q): H 7.650 7.650 8.064 -0.414 RESID 105 (V): N 125.510 125.510 126.473 -0.963 RESID 105 (V): C 174.530 174.530 174.302 0.228 RESID 105 (V): CA 60.920 60.920 61.526 -0.606 RESID 105 (V): CB 35.000 35.000 35.105 -0.104 RESID 105 (V): H 8.670 8.670 8.332 0.338 RESID 106 (R): CA 55.050 55.050 54.211 0.839 RESID 106 (R): CB 33.740 33.740 33.050 0.690 RESID 106 (R): H 8.560 8.560 8.716 -0.156 RESID 107 (L): N 125.820 125.820 127.099 -1.279 RESID 107 (L): C 176.190 176.190 175.243 0.947 RESID 107 (L): CA 53.570 53.570 54.218 -0.648 RESID 107 (L): CB 41.130 41.130 40.660 0.470 RESID 107 (L): H 8.730 8.730 8.190 0.540 RESID 108 (Y): N 120.870 120.870 123.756 -2.886 RESID 108 (Y): C 178.880 178.880 177.451 1.429 RESID 108 (Y): CA 59.530 59.530 58.546 0.984 RESID 108 (Y): CB 39.780 39.780 40.580 -0.800 RESID 108 (Y): H 8.280 8.280 7.812 0.468 RESID 109 (G): N 112.380 112.380 111.119 1.261 RESID 109 (G): C 172.330 172.330 175.495 -3.165 RESID 109 (G): CA 47.280 47.280 45.965 1.315 RESID 109 (G): H 10.080 10.080 8.771 1.309 RESID 110 (T): N 103.280 103.280 119.179 -15.899 RESID 110 (T): C 175.370 175.370 174.849 0.521 RESID 110 (T): CA 61.220 61.220 61.339 -0.119 RESID 110 (T): CB 70.160 70.160 67.760 2.400 RESID 110 (T): H 6.910 6.910 8.552 -1.642 RESID 111 (S): N 118.040 118.040 117.046 0.994 RESID 111 (S): C 174.740 174.740 173.677 1.063 RESID 111 (S): CA 59.070 59.070 59.620 -0.550 RESID 111 (S): CB 67.870 67.870 63.594 4.276 RESID 111 (S): H 7.960 7.960 7.958 0.002 RESID 112 (Y): N 124.220 124.220 126.299 -2.079 RESID 112 (Y): C 174.090 174.090 173.486 0.604 RESID 112 (Y): CA 57.410 57.410 56.944 0.466 RESID 112 (Y): CB 41.690 41.690 42.047 -0.357 RESID 112 (Y): H 8.720 8.720 8.137 0.583 RESID 113 (V): N 129.090 129.090 128.366 0.724 RESID 113 (V): C 173.870 173.870 174.056 -0.186 RESID 113 (V): CA 61.040 61.040 60.764 0.276 RESID 113 (V): CB 34.930 34.930 33.740 1.190 RESID 113 (V): H 9.640 9.640 7.746 1.894 RESID 114 (D): N 127.460 127.460 126.079 1.381 RESID 114 (D): C 176.250 176.250 175.465 0.785 RESID 114 (D): CA 51.470 51.470 52.416 -0.946 RESID 114 (D): CB 43.220 43.220 42.978 0.242 RESID 114 (D): H 8.630 8.630 7.867 0.763 RESID 115 (G): N 113.040 113.040 111.674 1.366 RESID 115 (G): C 171.140 171.140 172.506 -1.366 RESID 115 (G): CA 45.150 45.150 45.067 0.083 RESID 115 (G): H 8.880 8.880 7.990 0.890 RESID 116 (D): N 117.450 117.450 122.795 -5.345 RESID 116 (D): C 176.850 176.850 174.983 1.867 RESID 116 (D): CA 53.360 53.360 54.483 -1.123 RESID 116 (D): CB 42.370 42.370 41.469 0.901 RESID 116 (D): H 7.390 7.390 7.988 -0.598 RESID 117 (I): N 121.440 121.440 125.536 -4.096 RESID 117 (I): C 176.780 176.780 173.509 3.271 RESID 117 (I): CA 60.720 60.720 59.248 1.472 RESID 117 (I): CB 38.630 38.630 41.584 -2.954 RESID 117 (I): H 9.200 9.200 7.951 1.249 RESID 118 (T): N 131.550 131.550 125.360 6.190 RESID 118 (T): C 173.630 173.630 173.347 0.283 RESID 118 (T): CA 62.110 62.110 60.726 1.384 RESID 118 (T): CB 67.860 67.860 70.612 -2.752 RESID 118 (T): H 9.560 9.560 8.154 1.406 RESID 119 (H): N 121.300 121.300 120.257 1.043 RESID 119 (H): C 174.780 174.780 174.135 0.645 RESID 119 (H): CA 55.850 55.850 54.656 1.194 RESID 119 (H): CB 32.550 32.550 31.830 0.720 RESID 119 (H): H 8.290 8.290 8.392 -0.102 RESID 120 (E): N 118.130 118.130 119.133 -1.003 RESID 120 (E): C 177.120 177.120 176.751 0.369 RESID 120 (E): CA 58.780 58.780 56.795 1.985 RESID 120 (E): CB 30.300 30.300 31.027 -0.727 RESID 120 (E): H 7.710 7.710 8.673 -0.963 RESID 121 (Q): N 117.670 117.670 118.299 -0.629 RESID 121 (Q): C 172.760 172.760 173.852 -1.092 RESID 121 (Q): CA 55.880 55.880 54.745 1.135 RESID 121 (Q): CB 32.580 32.580 31.822 0.758 RESID 121 (Q): H 8.950 8.950 7.766 1.184 RESID 122 (L): N 126.250 126.250 118.338 7.912 RESID 122 (L): C 173.300 173.300 175.378 -2.078 RESID 122 (L): CA 53.820 53.820 52.948 0.872 RESID 122 (L): CB 45.450 45.450 45.532 -0.082 RESID 122 (L): H 8.660 8.660 8.292 0.368 RESID 123 (A): N 126.670 126.670 125.182 1.488 RESID 123 (A): C 175.940 175.940 175.783 0.157 RESID 123 (A): CA 49.570 49.570 51.430 -1.860 RESID 123 (A): CB 22.350 22.350 22.093 0.257 RESID 123 (A): H 8.090 8.090 8.928 -0.838 RESID 124 (M): N 119.800 119.800 121.612 -1.812 RESID 124 (M): C 174.960 174.960 175.339 -0.379 RESID 124 (M): CA 54.770 54.770 53.902 0.868 RESID 124 (M): CB 37.620 37.620 33.192 4.428 RESID 124 (M): H 8.810 8.810 8.538 0.272 RESID 125 (E): N 125.500 125.500 124.281 1.219 RESID 125 (E): C 175.410 175.410 175.399 0.011 RESID 125 (E): CA 54.670 54.670 54.022 0.648 RESID 125 (E): CB 31.510 31.510 32.963 -1.453 RESID 125 (E): H 8.760 8.760 8.159 0.601 RESID 126 (T): N 118.440 118.440 117.250 1.190 RESID 126 (T): C 174.300 174.300 175.414 -1.114 RESID 126 (T): CA 65.870 65.870 64.412 1.458 RESID 126 (T): CB 69.050 69.050 69.103 -0.053 RESID 127 (G): N 116.970 116.970 112.364 4.606 RESID 127 (G): C 175.320 175.320 173.098 2.222 RESID 127 (G): CA 45.000 45.000 45.181 -0.181 RESID 128 (A): N 124.190 124.190 123.498 0.692 RESID 128 (A): C 177.670 177.670 176.026 1.644 RESID 128 (A): CA 53.640 53.640 51.310 2.330 RESID 128 (A): CB 19.750 19.750 19.787 -0.037 RESID 128 (A): H 7.930 7.930 7.236 0.694 RESID 129 (F): N 127.300 127.300 126.551 0.749 RESID 129 (F): C 173.400 173.400 173.630 -0.230 RESID 129 (F): CA 56.890 56.890 56.883 0.007 RESID 129 (F): CB 40.520 40.520 41.742 -1.222 RESID 129 (F): H 8.550 8.550 9.142 -0.592 RESID 130 (F): N 131.220 131.220 121.391 9.829 RESID 130 (F): C 173.550 173.550 174.281 -0.731 RESID 130 (F): CA 53.370 53.370 55.560 -2.191 RESID 130 (F): CB 40.460 40.460 41.169 -0.709 RESID 130 (F): H 8.860 8.860 8.018 0.842 RESID 131 (Q): N 130.230 130.230 124.877 5.353 RESID 131 (Q): C 173.350 173.350 174.674 -1.324 RESID 131 (Q): CA 53.420 53.420 54.664 -1.244 RESID 131 (Q): CB 33.000 33.000 30.174 2.826 RESID 131 (Q): H 8.840 8.840 8.271 0.569 RESID 132 (G): N 112.460 112.460 109.783 2.677 RESID 132 (G): C 172.750 172.750 172.552 0.198 RESID 132 (G): CA 44.470 44.470 44.967 -0.497 RESID 133 (R): N 119.950 119.950 120.238 -0.288 RESID 133 (R): C 173.910 173.910 175.336 -1.426 RESID 133 (R): CA 55.870 55.870 55.935 -0.066 RESID 133 (R): CB 32.190 32.190 30.952 1.238 RESID 133 (R): H 8.470 8.470 8.165 0.305 RESID 134 (S): N 119.120 119.120 121.387 -2.267 RESID 134 (S): C 174.260 174.260 174.294 -0.034 RESID 134 (S): CA 57.140 57.140 57.981 -0.841 RESID 134 (S): CB 63.450 63.450 63.837 -0.387 RESID 134 (S): H 8.680 8.680 8.621 0.059 RESID 135 (L): N 127.740 127.740 130.812 -3.072 RESID 135 (L): C 174.990 174.990 175.848 -0.858 RESID 135 (L): CA 53.220 53.220 54.012 -0.792 RESID 135 (L): CB 45.180 45.180 42.314 2.866 RESID 135 (L): H 8.560 8.560 8.860 -0.300 RESID 136 (K): N 118.190 118.190 123.116 -4.926 RESID 136 (K): C 178.030 178.030 176.165 1.865 RESID 136 (K): CA 52.060 52.060 53.945 -1.885 RESID 136 (K): CB 32.010 32.010 33.456 -1.446 RESID 136 (K): H 8.180 8.180 8.340 -0.160 RESID 137 (F): N 121.570 121.570 124.462 -2.892 RESID 137 (F): C 176.370 176.370 175.003 1.367 RESID 137 (F): CA 58.940 58.940 58.789 0.151 RESID 137 (F): CB 39.730 39.730 39.374 0.356 RESID 137 (F): H 7.800 7.800 8.165 -0.365 RESID 138 (Q): N 123.070 123.070 125.391 -2.321 RESID 138 (Q): H 8.560 8.560 8.291 0.269 N HA C CA CB H RESID 39 (A): 11.122 ----- 0.614 1.226 -0.633 0.489 RESID 40 (S): -4.117 ----- 0.625 2.692 1.054 -0.313 RESID 41 (L): 0.871 ----- -2.549 0.417 3.341 0.813 RESID 42 (L): -0.420 ----- -0.970 -0.818 -1.539 -0.024 RESID 43 (S): 1.994 ----- -2.643 0.644 -0.059 0.332 RESID 44 (A): -1.729 ----- -0.852 0.303 -0.074 0.021 RESID 45 (D): -2.941 ----- 0.407 -1.089 1.335 0.224 RESID 46 (L): 1.100 ----- 0.533 0.335 2.741 0.718 RESID 47 (T): 1.119 ----- -0.003 1.098 1.687 0.660 RESID 48 (I): -0.469 ----- -0.193 -2.195 1.241 1.206 RESID 49 (E): 4.776 ----- -1.887 -0.986 -2.584 0.386 RESID 50 (G): -0.174 ----- -2.948 -0.148 ----- -0.307 RESID 51 (G): -6.582 ----- 0.750 -0.382 ----- 0.297 RESID 52 (V): 3.411 ----- 0.616 1.346 0.910 0.560 RESID 53 (T): 5.027 ----- -0.283 0.214 2.236 0.855 RESID 54 (G): -3.303 ----- -0.734 -0.007 ----- 0.760 RESID 55 (E): -4.067 ----- 0.237 -1.224 0.838 0.234 RESID 56 (G): 2.147 ----- 0.360 0.259 ----- 0.315 RESID 57 (E): 1.414 ----- 0.842 -0.437 -0.035 0.597 RESID 58 (L): -2.243 ----- -1.051 -0.412 1.212 0.265 RESID 59 (Q): -0.609 ----- 0.420 -0.521 0.248 -0.098 RESID 60 (I): -3.131 ----- 1.068 2.250 -0.512 0.770 RESID 61 (D): 0.681 ----- 1.507 0.951 1.687 0.265 RESID 62 (G): 3.281 ----- -1.372 0.549 ----- -1.206 RESID 63 (V): 2.758 ----- 1.329 -0.731 1.899 0.299 RESID 64 (V): -2.980 ----- 0.652 0.995 2.116 0.881 RESID 65 (K): 0.444 ----- -0.889 -0.123 -3.103 1.149 RESID 66 (G): 3.455 ----- -2.281 -0.028 ----- 0.349 RESID 67 (D): -7.910 ----- 1.061 -0.376 -0.280 -0.567 RESID 68 (V): -3.533 ----- 0.243 -0.562 1.949 0.672 RESID 69 (R): 1.844 ----- 0.581 0.209 -0.313 0.570 RESID 70 (V): -10.248 ----- 0.803 -2.358 -1.323 0.377 RESID 71 (G): -1.457 ----- 0.873 1.372 ----- -0.487 RESID 72 (R): 1.460 ----- -0.261 0.732 0.872 -0.040 RESID 73 (L): -2.652 ----- 0.215 -1.075 1.888 -0.113 RESID 74 (T): -1.395 ----- -0.156 -0.363 0.886 0.312 RESID 75 (V): -0.176 ----- 0.095 -1.312 1.737 0.720 RESID 76 (G): 0.384 ----- -0.260 -0.069 ----- -0.074 RESID 77 (E): 2.761 ----- 0.251 2.243 0.086 0.726 RESID 78 (T): -8.190 ----- -0.683 -2.305 1.333 -0.049 RESID 79 (G): 1.898 ----- -0.059 -0.851 ----- -0.193 RESID 80 (H): 5.623 ----- -0.027 -0.949 3.716 1.203 RESID 81 (V): 0.034 ----- 0.628 -1.603 0.029 0.810 RESID 82 (E): 2.473 ----- -0.670 -1.070 -1.533 0.967 RESID 83 (G): 1.845 ----- -0.799 -0.418 ----- 0.372 RESID 84 (S): -3.815 ----- -0.720 0.421 1.013 0.246 RESID 85 (V): -6.926 ----- 0.757 -1.353 1.918 0.357 RESID 86 (Y): 2.678 ----- -0.037 -0.084 -0.104 0.784 RESID 87 (A): -3.461 ----- 1.879 0.130 0.460 -0.216 RESID 88 (E): 1.522 ----- 0.912 1.111 -1.711 0.355 RESID 89 (A): -1.265 ----- 0.724 1.075 -0.438 -0.629 RESID 90 (V): -2.948 ----- 0.063 -0.311 1.785 0.424 RESID 91 (E): 0.149 ----- -0.287 -0.201 1.995 0.888 RESID 92 (V): -3.009 ----- -0.802 0.499 0.940 1.273 RESID 93 (R): -1.281 ----- 1.400 0.962 -0.947 0.976 RESID 94 (G): 5.447 ----- -1.412 0.866 ----- -1.809 RESID 95 (R): 6.494 ----- 1.087 -1.032 1.417 0.385 RESID 96 (V): 1.326 ----- 0.904 1.209 0.684 0.605 RESID 97 (V): 4.696 ----- 2.145 1.279 -0.342 0.691 RESID 98 (G): 1.670 ----- -0.310 -0.245 ----- 0.156 RESID 99 (A): 0.506 ----- 1.510 -0.184 -0.684 0.269 RESID 100 (I): -3.951 ----- 1.423 0.841 0.580 0.740 RESID 101 (T): 1.416 ----- 0.604 0.643 -1.512 0.173 RESID 102 (S): 0.538 ----- 0.944 -1.275 -0.916 0.201 RESID 103 (K): 4.682 ----- 0.796 3.307 -0.743 -1.033 RESID 104 (Q): -2.572 ----- 0.424 0.271 0.192 -0.414 RESID 105 (V): -0.963 ----- 0.228 -0.606 -0.104 0.338 RESID 106 (R): ----- ----- ----- 0.839 0.690 -0.156 RESID 107 (L): -1.279 ----- 0.947 -0.648 0.470 0.540 RESID 108 (Y): -2.886 ----- 1.429 0.984 -0.800 0.468 RESID 109 (G): 1.261 ----- -3.165 1.315 ----- 1.309 RESID 110 (T): -15.899 ----- 0.521 -0.119 2.400 -1.642 RESID 111 (S): 0.994 ----- 1.063 -0.550 4.276 0.002 RESID 112 (Y): -2.079 ----- 0.604 0.466 -0.357 0.583 RESID 113 (V): 0.724 ----- -0.186 0.276 1.190 1.894 RESID 114 (D): 1.381 ----- 0.785 -0.946 0.242 0.763 RESID 115 (G): 1.366 ----- -1.366 0.083 ----- 0.890 RESID 116 (D): -5.345 ----- 1.867 -1.123 0.901 -0.598 RESID 117 (I): -4.096 ----- 3.271 1.472 -2.954 1.249 RESID 118 (T): 6.190 ----- 0.283 1.384 -2.752 1.406 RESID 119 (H): 1.043 ----- 0.645 1.194 0.720 -0.102 RESID 120 (E): -1.003 ----- 0.369 1.985 -0.727 -0.963 RESID 121 (Q): -0.629 ----- -1.092 1.135 0.758 1.184 RESID 122 (L): 7.912 ----- -2.078 0.872 -0.082 0.368 RESID 123 (A): 1.488 ----- 0.157 -1.860 0.257 -0.838 RESID 124 (M): -1.812 ----- -0.379 0.868 4.428 0.272 RESID 125 (E): 1.219 ----- 0.011 0.648 -1.453 0.601 RESID 126 (T): 1.190 ----- -1.114 1.458 -0.053 ----- RESID 127 (G): 4.606 ----- 2.222 -0.181 ----- ----- RESID 128 (A): 0.692 ----- 1.644 2.330 -0.037 0.694 RESID 129 (F): 0.749 ----- -0.230 0.007 -1.222 -0.592 RESID 130 (F): 9.829 ----- -0.731 -2.191 -0.709 0.842 RESID 131 (Q): 5.353 ----- -1.324 -1.244 2.826 0.569 RESID 132 (G): 2.677 ----- 0.198 -0.497 ----- ----- RESID 133 (R): -0.288 ----- -1.426 -0.066 1.238 0.305 RESID 134 (S): -2.267 ----- -0.034 -0.841 -0.387 0.059 RESID 135 (L): -3.072 ----- -0.858 -0.792 2.866 -0.300 RESID 136 (K): -4.926 ----- 1.865 -1.885 -1.446 -0.160 RESID 137 (F): -2.892 ----- 1.367 0.151 0.356 -0.365 RESID 138 (Q): -2.321 ----- ----- ----- ----- 0.269 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 99 Average Difference: 0.077 +/- 3.986 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 99 Average Difference: -0.109 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 99 Average Difference: -0.073 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 83 Average Difference: -0.448 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 97 Average Difference: -0.299 +/- 0.637 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.093 1.807 RESID 39 (A): N 130.020 130.020 128.269 1.751 RESID 39 (A): C 177.440 177.440 177.719 -0.279 RESID 39 (A): CA 52.380 52.380 51.031 1.349 RESID 39 (A): CB 19.820 19.820 20.217 -0.397 RESID 39 (A): H 8.200 8.200 8.380 -0.180 RESID 40 (S): N 115.080 115.080 118.523 -3.443 RESID 40 (S): C 173.460 173.460 173.036 0.424 RESID 40 (S): CA 60.040 60.040 57.953 2.087 RESID 40 (S): CB 66.420 66.420 64.163 2.257 RESID 40 (S): H 7.970 7.970 8.332 -0.362 RESID 41 (L): N 127.860 127.860 123.624 4.236 RESID 41 (L): C 174.130 174.130 175.451 -1.321 RESID 41 (L): CA 54.660 54.660 54.097 0.563 RESID 41 (L): CB 46.300 46.300 44.999 1.301 RESID 41 (L): H 9.490 9.490 8.336 1.154 RESID 42 (L): N 126.730 126.730 127.632 -0.902 RESID 42 (L): C 175.120 175.120 176.587 -1.467 RESID 42 (L): CA 52.710 52.710 53.586 -0.875 RESID 42 (L): CB 41.460 41.460 44.475 -3.015 RESID 42 (L): H 8.640 8.640 8.384 0.256 RESID 43 (S): N 123.530 123.530 118.507 5.023 RESID 43 (S): C 172.810 172.810 175.083 -2.273 RESID 43 (S): CA 58.990 58.990 58.794 0.196 RESID 43 (S): CB 64.200 64.200 64.147 0.053 RESID 43 (S): H 9.060 9.060 8.738 0.322 RESID 44 (A): N 119.250 119.250 121.312 -2.062 RESID 44 (A): C 177.720 177.720 176.975 0.745 RESID 44 (A): CA 54.000 54.000 53.386 0.614 RESID 44 (A): CB 18.730 18.730 18.974 -0.244 RESID 44 (A): H 8.490 8.490 8.561 -0.071 RESID 45 (D): N 114.450 114.450 116.546 -2.096 RESID 45 (D): C 175.800 175.800 175.427 0.373 RESID 45 (D): CA 53.980 53.980 54.407 -0.427 RESID 45 (D): CB 41.680 41.680 39.557 2.123 RESID 45 (D): H 8.080 8.080 8.334 -0.254 RESID 46 (L): N 122.200 122.200 120.138 2.062 RESID 46 (L): C 176.290 176.290 175.374 0.916 RESID 46 (L): CA 54.620 54.620 54.108 0.512 RESID 46 (L): CB 45.960 45.960 45.559 0.401 RESID 46 (L): H 7.860 7.860 7.326 0.534 RESID 47 (T): N 119.850 119.850 113.183 6.667 RESID 47 (T): C 174.140 174.140 174.110 0.030 RESID 47 (T): CA 61.650 61.650 60.465 1.185 RESID 47 (T): CB 71.210 71.210 70.934 0.276 RESID 47 (T): H 9.000 9.000 8.249 0.751 RESID 48 (I): N 128.090 128.090 125.493 2.597 RESID 48 (I): C 174.810 174.810 175.647 -0.837 RESID 48 (I): CA 59.150 59.150 60.077 -0.927 RESID 48 (I): CB 40.110 40.110 38.060 2.050 RESID 48 (I): H 9.330 9.330 8.215 1.115 RESID 49 (E): N 129.080 129.080 124.820 4.260 RESID 49 (E): C 175.160 175.160 177.060 -1.900 RESID 49 (E): CA 54.500 54.500 55.406 -0.906 RESID 49 (E): CB 30.360 30.360 32.867 -2.507 RESID 49 (E): H 8.830 8.830 8.453 0.377 RESID 50 (G): N 114.250 114.250 114.930 -0.680 RESID 50 (G): C 170.510 170.510 173.501 -2.991 RESID 50 (G): CA 45.060 45.060 45.262 -0.202 RESID 50 (G): H 8.320 8.320 8.731 -0.411 RESID 51 (G): N 102.740 102.740 109.227 -6.487 RESID 51 (G): C 174.230 174.230 173.204 1.026 RESID 51 (G): CA 44.880 44.880 45.344 -0.464 RESID 51 (G): H 8.000 8.000 7.909 0.091 RESID 52 (V): N 122.770 122.770 122.499 0.271 RESID 52 (V): C 175.290 175.290 174.307 0.983 RESID 52 (V): CA 61.170 61.170 60.923 0.247 RESID 52 (V): CB 34.950 34.950 34.233 0.717 RESID 52 (V): H 8.550 8.550 8.231 0.319 RESID 53 (T): N 121.860 121.860 120.510 1.350 RESID 53 (T): C 173.790 173.790 173.757 0.033 RESID 53 (T): CA 60.580 60.580 61.202 -0.622 RESID 53 (T): CB 72.310 72.310 69.453 2.857 RESID 53 (T): H 9.150 9.150 8.213 0.937 RESID 54 (G): N 112.960 112.960 116.848 -3.888 RESID 54 (G): C 172.530 172.530 173.637 -1.107 RESID 54 (G): CA 45.870 45.870 45.897 -0.027 RESID 54 (G): H 9.080 9.080 8.190 0.890 RESID 55 (E): N 118.200 118.200 122.130 -3.930 RESID 55 (E): C 177.350 177.350 177.591 -0.241 RESID 55 (E): CA 56.100 56.100 57.383 -1.283 RESID 55 (E): CB 31.140 31.140 30.192 0.948 RESID 55 (E): H 8.790 8.790 8.430 0.360 RESID 56 (G): N 109.740 109.740 106.823 2.917 RESID 56 (G): C 173.400 173.400 173.076 0.324 RESID 56 (G): CA 44.690 44.690 44.522 0.168 RESID 56 (G): H 8.580 8.580 8.260 0.320 RESID 57 (E): N 122.180 122.180 121.004 1.176 RESID 57 (E): C 175.970 175.970 174.730 1.240 RESID 57 (E): CA 55.100 55.100 55.723 -0.623 RESID 57 (E): CB 31.770 31.770 31.359 0.411 RESID 57 (E): H 8.810 8.810 8.188 0.622 RESID 58 (L): N 126.040 126.040 128.516 -2.476 RESID 58 (L): C 173.100 173.100 174.185 -1.085 RESID 58 (L): CA 53.680 53.680 53.819 -0.139 RESID 58 (L): CB 46.440 46.440 44.619 1.821 RESID 58 (L): H 8.720 8.720 8.237 0.483 RESID 59 (Q): N 127.940 127.940 128.148 -0.208 RESID 59 (Q): C 174.540 174.540 174.322 0.218 RESID 59 (Q): CA 53.840 53.840 54.246 -0.406 RESID 59 (Q): CB 29.790 29.790 29.780 0.010 RESID 59 (Q): H 8.400 8.400 8.300 0.100 RESID 60 (I): N 124.610 124.610 126.626 -2.016 RESID 60 (I): C 174.340 174.340 173.181 1.159 RESID 60 (I): CA 61.330 61.330 59.328 2.002 RESID 60 (I): CB 40.750 40.750 41.506 -0.756 RESID 60 (I): H 9.100 9.100 8.308 0.792 RESID 61 (D): N 127.350 127.350 127.546 -0.196 RESID 61 (D): C 176.210 176.210 174.571 1.639 RESID 61 (D): CA 53.900 53.900 52.789 1.111 RESID 61 (D): CB 42.480 42.480 41.481 0.999 RESID 61 (D): H 9.070 9.070 8.180 0.890 RESID 62 (G): N 110.340 110.340 106.455 3.885 RESID 62 (G): C 170.870 170.870 172.515 -1.645 RESID 62 (G): CA 45.490 45.490 44.197 1.293 RESID 62 (G): H 6.590 6.590 7.641 -1.051 RESID 63 (V): N 122.570 122.570 119.770 2.800 RESID 63 (V): C 176.030 176.030 175.306 0.724 RESID 63 (V): CA 61.010 61.010 61.789 -0.779 RESID 63 (V): CB 34.850 34.850 32.452 2.398 RESID 63 (V): H 8.070 8.070 7.732 0.338 RESID 64 (V): N 125.470 125.470 129.658 -4.188 RESID 64 (V): C 174.410 174.410 174.018 0.392 RESID 64 (V): CA 61.220 61.220 61.830 -0.610 RESID 64 (V): CB 35.690 35.690 32.554 3.136 RESID 64 (V): H 9.010 9.010 8.402 0.608 RESID 65 (K): N 129.120 129.120 128.359 0.761 RESID 65 (K): C 175.120 175.120 176.165 -1.045 RESID 65 (K): CA 54.310 54.310 54.414 -0.104 RESID 65 (K): CB 32.440 32.440 35.733 -3.293 RESID 65 (K): H 9.150 9.150 8.046 1.104 RESID 66 (G): N 115.020 115.020 115.280 -0.260 RESID 66 (G): C 170.210 170.210 173.082 -2.872 RESID 66 (G): CA 44.480 44.480 44.447 0.033 RESID 66 (G): H 8.300 8.300 7.939 0.361 RESID 67 (D): N 115.420 115.420 123.774 -8.354 RESID 67 (D): C 176.920 176.920 176.245 0.675 RESID 67 (D): CA 53.330 53.330 54.178 -0.848 RESID 67 (D): CB 41.950 41.950 42.566 -0.616 RESID 67 (D): H 7.690 7.690 8.308 -0.618 RESID 68 (V): N 122.440 122.440 119.327 3.113 RESID 68 (V): C 174.450 174.450 174.674 -0.224 RESID 68 (V): CA 60.970 60.970 61.158 -0.188 RESID 68 (V): CB 35.240 35.240 33.529 1.711 RESID 68 (V): H 8.930 8.930 8.167 0.763 RESID 69 (R): N 130.610 130.610 126.545 4.065 RESID 69 (R): C 175.150 175.150 174.448 0.702 RESID 69 (R): CA 54.820 54.820 54.907 -0.087 RESID 69 (R): CB 32.000 32.000 32.827 -0.827 RESID 69 (R): H 9.110 9.110 8.663 0.447 RESID 70 (V): N 114.530 114.530 122.678 -8.148 RESID 70 (V): C 175.440 175.440 174.134 1.306 RESID 70 (V): CA 58.400 58.400 60.333 -1.933 RESID 70 (V): CB 35.370 35.370 35.653 -0.283 RESID 70 (V): H 8.290 8.290 7.640 0.650 RESID 71 (G): N 108.150 108.150 109.596 -1.446 RESID 71 (G): C 174.710 174.710 173.872 0.838 RESID 71 (G): CA 47.900 47.900 46.667 1.233 RESID 71 (G): H 8.110 8.110 8.570 -0.460 RESID 72 (R): N 120.660 120.660 118.936 1.724 RESID 72 (R): C 173.620 173.620 173.904 -0.284 RESID 72 (R): CA 55.320 55.320 54.675 0.645 RESID 72 (R): CB 33.780 33.780 32.765 1.015 RESID 72 (R): H 7.690 7.690 7.724 -0.034 RESID 73 (L): N 125.710 125.710 128.230 -2.520 RESID 73 (L): C 175.230 175.230 174.852 0.378 RESID 73 (L): CA 52.550 52.550 53.936 -1.386 RESID 73 (L): CB 46.530 46.530 44.721 1.809 RESID 73 (L): H 8.570 8.570 8.396 0.174 RESID 74 (T): N 123.150 123.150 125.250 -2.100 RESID 74 (T): C 173.670 173.670 173.711 -0.041 RESID 74 (T): CA 61.480 61.480 61.370 0.110 RESID 74 (T): CB 70.710 70.710 69.707 1.003 RESID 74 (T): H 8.860 8.860 8.428 0.432 RESID 75 (V): N 127.890 127.890 128.172 -0.282 RESID 75 (V): C 176.800 176.800 176.830 -0.030 RESID 75 (V): CA 61.130 61.130 61.735 -0.605 RESID 75 (V): CB 32.840 32.840 30.592 2.248 RESID 75 (V): H 8.910 8.910 8.184 0.726 RESID 76 (G): N 116.590 116.590 116.065 0.525 RESID 76 (G): C 174.060 174.060 174.412 -0.352 RESID 76 (G): CA 45.230 45.230 45.527 -0.297 RESID 76 (G): H 8.980 8.980 9.140 -0.160 RESID 77 (E): N 121.140 121.140 118.833 2.307 RESID 77 (E): C 178.620 178.620 178.802 -0.182 RESID 77 (E): CA 60.500 60.500 57.722 2.777 RESID 77 (E): CB 30.120 30.120 30.092 0.028 RESID 77 (E): H 9.260 9.260 8.534 0.726 RESID 78 (T): N 105.330 105.330 115.517 -10.187 RESID 78 (T): C 174.990 174.990 174.761 0.229 RESID 78 (T): CA 62.040 62.040 64.310 -2.270 RESID 78 (T): CB 69.880 69.880 68.938 0.942 RESID 78 (T): H 8.010 8.010 8.539 -0.529 RESID 79 (G): N 111.420 111.420 108.006 3.414 RESID 79 (G): C 174.270 174.270 174.198 0.072 RESID 79 (G): CA 45.250 45.250 45.826 -0.576 RESID 79 (G): H 8.240 8.240 7.824 0.416 RESID 80 (H): N 123.970 123.970 117.873 6.097 RESID 80 (H): C 173.800 173.800 173.842 -0.042 RESID 80 (H): CA 54.860 54.860 54.094 0.765 RESID 80 (H): CB 35.070 35.070 30.442 4.628 RESID 80 (H): H 8.860 8.860 7.446 1.414 RESID 81 (V): N 125.720 125.720 125.683 0.037 RESID 81 (V): C 174.580 174.580 173.772 0.808 RESID 81 (V): CA 60.660 60.660 62.027 -1.367 RESID 81 (V): CB 34.860 34.860 34.470 0.390 RESID 81 (V): H 8.900 8.900 8.242 0.658 RESID 82 (E): N 129.500 129.500 127.233 2.267 RESID 82 (E): C 175.200 175.200 175.870 -0.670 RESID 82 (E): CA 53.900 53.900 54.761 -0.861 RESID 82 (E): CB 30.870 30.870 32.567 -1.697 RESID 82 (E): H 9.270 9.270 8.704 0.566 RESID 83 (G): N 114.070 114.070 112.545 1.525 RESID 83 (G): C 171.310 171.310 172.282 -0.972 RESID 83 (G): CA 44.950 44.950 45.538 -0.588 RESID 83 (G): H 8.450 8.450 7.901 0.549 RESID 84 (S): N 113.810 113.810 117.548 -3.738 RESID 84 (S): C 173.140 173.140 174.400 -1.260 RESID 84 (S): CA 57.720 57.720 56.541 1.179 RESID 84 (S): CB 64.950 64.950 64.498 0.452 RESID 84 (S): H 8.320 8.320 8.091 0.229 RESID 85 (V): N 121.060 121.060 124.154 -3.094 RESID 85 (V): C 174.960 174.960 173.736 1.224 RESID 85 (V): CA 60.420 60.420 61.507 -1.087 RESID 85 (V): CB 34.900 34.900 33.389 1.511 RESID 85 (V): H 8.730 8.730 8.043 0.687 RESID 86 (Y): N 129.090 129.090 125.210 3.880 RESID 86 (Y): C 174.420 174.420 174.177 0.243 RESID 86 (Y): CA 56.460 56.460 56.093 0.367 RESID 86 (Y): CB 40.850 40.850 40.479 0.371 RESID 86 (Y): H 9.580 9.580 8.813 0.767 RESID 87 (A): N 122.670 122.670 125.193 -2.523 RESID 87 (A): C 177.320 177.320 176.366 0.954 RESID 87 (A): CA 51.260 51.260 51.263 -0.003 RESID 87 (A): CB 22.450 22.450 22.000 0.450 RESID 87 (A): H 8.080 8.080 8.145 -0.065 RESID 88 (E): N 120.180 120.180 118.780 1.400 RESID 88 (E): C 177.310 177.310 176.283 1.027 RESID 88 (E): CA 59.190 59.190 57.468 1.722 RESID 88 (E): CB 29.650 29.650 30.690 -1.040 RESID 88 (E): H 8.640 8.640 8.748 -0.108 RESID 89 (A): N 118.770 118.770 119.846 -1.076 RESID 89 (A): C 175.890 175.890 175.090 0.800 RESID 89 (A): CA 51.510 51.510 50.700 0.810 RESID 89 (A): CB 22.270 22.270 22.323 -0.053 RESID 89 (A): H 7.340 7.340 7.556 -0.216 RESID 90 (V): N 119.720 119.720 122.370 -2.650 RESID 90 (V): C 174.710 174.710 173.984 0.726 RESID 90 (V): CA 60.520 60.520 61.458 -0.938 RESID 90 (V): CB 35.990 35.990 34.494 1.496 RESID 90 (V): H 8.490 8.490 8.165 0.325 RESID 91 (E): N 128.200 128.200 128.881 -0.681 RESID 91 (E): C 175.470 175.470 175.098 0.372 RESID 91 (E): CA 54.790 54.790 54.150 0.640 RESID 91 (E): CB 32.680 32.680 32.503 0.177 RESID 91 (E): H 9.070 9.070 8.749 0.321 RESID 92 (V): N 122.080 122.080 127.422 -5.342 RESID 92 (V): C 174.490 174.490 175.190 -0.700 RESID 92 (V): CA 62.660 62.660 61.400 1.260 RESID 92 (V): CB 33.090 33.090 32.923 0.167 RESID 92 (V): H 9.450 9.450 8.644 0.806 RESID 93 (R): N 123.900 123.900 122.540 1.360 RESID 93 (R): C 176.280 176.280 175.386 0.894 RESID 93 (R): CA 56.290 56.290 55.305 0.985 RESID 93 (R): CB 30.890 30.890 31.744 -0.854 RESID 93 (R): H 9.200 9.200 8.227 0.973 RESID 94 (G): N 111.100 111.100 106.307 4.793 RESID 94 (G): C 170.710 170.710 172.536 -1.826 RESID 94 (G): CA 45.790 45.790 45.020 0.770 RESID 94 (G): H 6.250 6.250 7.940 -1.690 RESID 95 (R): N 126.190 126.190 119.639 6.551 RESID 95 (R): C 175.570 175.570 174.642 0.928 RESID 95 (R): CA 54.670 54.670 55.855 -1.185 RESID 95 (R): CB 33.920 33.920 32.731 1.189 RESID 95 (R): H 8.140 8.140 7.917 0.223 RESID 96 (V): N 124.800 124.800 123.540 1.260 RESID 96 (V): C 174.070 174.070 173.294 0.776 RESID 96 (V): CA 61.160 61.160 60.411 0.749 RESID 96 (V): CB 35.860 35.860 35.905 -0.045 RESID 96 (V): H 9.430 9.430 8.777 0.653 RESID 97 (V): N 128.010 128.010 124.236 3.774 RESID 97 (V): C 176.430 176.430 174.458 1.972 RESID 97 (V): CA 61.080 61.080 59.734 1.346 RESID 97 (V): CB 33.630 33.630 33.912 -0.282 RESID 97 (V): H 9.260 9.260 8.677 0.583 RESID 98 (G): N 116.340 116.340 114.789 1.551 RESID 98 (G): C 171.770 171.770 172.132 -0.362 RESID 98 (G): CA 45.890 45.890 46.233 -0.343 RESID 98 (G): H 8.600 8.600 8.534 0.066 RESID 99 (A): N 124.110 124.110 123.780 0.330 RESID 99 (A): C 176.060 176.060 174.781 1.279 RESID 99 (A): CA 51.690 51.690 51.680 0.010 RESID 99 (A): CB 21.700 21.700 22.110 -0.410 RESID 99 (A): H 8.110 8.110 7.741 0.369 RESID 100 (I): N 119.340 119.340 116.863 2.477 RESID 100 (I): C 174.770 174.770 173.461 1.309 RESID 100 (I): CA 60.620 60.620 59.682 0.938 RESID 100 (I): CB 42.320 42.320 41.900 0.420 RESID 100 (I): H 8.910 8.910 8.160 0.750 RESID 101 (T): N 127.010 127.010 120.191 6.819 RESID 101 (T): C 173.980 173.980 172.892 1.088 RESID 101 (T): CA 61.620 61.620 61.108 0.512 RESID 101 (T): CB 69.700 69.700 70.307 -0.607 RESID 101 (T): H 8.950 8.950 8.502 0.448 RESID 102 (S): N 119.870 119.870 122.269 -2.399 RESID 102 (S): C 174.000 174.000 173.794 0.206 RESID 102 (S): CA 56.190 56.190 56.727 -0.537 RESID 102 (S): CB 64.710 64.710 65.807 -1.097 RESID 102 (S): H 8.800 8.800 8.198 0.602 RESID 103 (K): N 124.650 124.650 122.715 1.935 RESID 103 (K): C 177.200 177.200 176.434 0.766 RESID 103 (K): CA 61.300 61.300 58.004 3.296 RESID 103 (K): CB 32.510 32.510 33.090 -0.580 RESID 103 (K): H 7.560 7.560 8.825 -1.265 RESID 104 (Q): N 115.370 115.370 116.574 -1.204 RESID 104 (Q): C 174.650 174.650 173.851 0.799 RESID 104 (Q): CA 54.860 54.860 54.538 0.322 RESID 104 (Q): CB 31.880 31.880 32.866 -0.986 RESID 104 (Q): H 7.650 7.650 7.655 -0.005 RESID 105 (V): N 125.510 125.510 123.714 1.796 RESID 105 (V): C 174.530 174.530 174.155 0.375 RESID 105 (V): CA 60.920 60.920 60.921 -0.001 RESID 105 (V): CB 35.000 35.000 34.626 0.374 RESID 105 (V): H 8.670 8.670 8.124 0.546 RESID 106 (R): CA 55.050 55.050 54.172 0.878 RESID 106 (R): CB 33.740 33.740 32.689 1.051 RESID 106 (R): H 8.560 8.560 9.219 -0.659 RESID 107 (L): N 125.820 125.820 126.671 -0.851 RESID 107 (L): C 176.190 176.190 175.748 0.442 RESID 107 (L): CA 53.570 53.570 53.321 0.249 RESID 107 (L): CB 41.130 41.130 39.411 1.718 RESID 107 (L): H 8.730 8.730 8.353 0.377 RESID 108 (Y): N 120.870 120.870 123.663 -2.793 RESID 108 (Y): C 178.880 178.880 176.833 2.047 RESID 108 (Y): CA 59.530 59.530 58.536 0.994 RESID 108 (Y): CB 39.780 39.780 40.726 -0.946 RESID 108 (Y): H 8.280 8.280 8.799 -0.519 RESID 109 (G): N 112.380 112.380 109.245 3.135 RESID 109 (G): C 172.330 172.330 174.552 -2.222 RESID 109 (G): CA 47.280 47.280 45.159 2.121 RESID 109 (G): H 10.080 10.080 8.697 1.383 RESID 110 (T): N 103.280 103.280 112.724 -9.444 RESID 110 (T): C 175.370 175.370 175.086 0.284 RESID 110 (T): CA 61.220 61.220 61.748 -0.528 RESID 110 (T): CB 70.160 70.160 68.033 2.127 RESID 110 (T): H 6.910 6.910 8.545 -1.635 RESID 111 (S): N 118.040 118.040 116.822 1.218 RESID 111 (S): C 174.740 174.740 173.331 1.409 RESID 111 (S): CA 59.070 59.070 60.113 -1.043 RESID 111 (S): CB 67.870 67.870 64.103 3.767 RESID 111 (S): H 7.960 7.960 7.838 0.122 RESID 112 (Y): N 124.220 124.220 121.714 2.506 RESID 112 (Y): C 174.090 174.090 173.758 0.332 RESID 112 (Y): CA 57.410 57.410 57.117 0.293 RESID 112 (Y): CB 41.690 41.690 42.183 -0.493 RESID 112 (Y): H 8.720 8.720 8.033 0.687 RESID 113 (V): N 129.090 129.090 127.472 1.618 RESID 113 (V): C 173.870 173.870 173.727 0.143 RESID 113 (V): CA 61.040 61.040 60.406 0.635 RESID 113 (V): CB 34.930 34.930 34.167 0.763 RESID 113 (V): H 9.640 9.640 8.566 1.074 RESID 114 (D): N 127.460 127.460 126.753 0.707 RESID 114 (D): C 176.250 176.250 175.231 1.019 RESID 114 (D): CA 51.470 51.470 52.829 -1.359 RESID 114 (D): CB 43.220 43.220 43.536 -0.316 RESID 114 (D): H 8.630 8.630 8.081 0.549 RESID 115 (G): N 113.040 113.040 111.398 1.642 RESID 115 (G): C 171.140 171.140 172.010 -0.870 RESID 115 (G): CA 45.150 45.150 45.159 -0.009 RESID 115 (G): H 8.880 8.880 8.184 0.696 RESID 116 (D): N 117.450 117.450 122.157 -4.707 RESID 116 (D): C 176.850 176.850 176.083 0.767 RESID 116 (D): CA 53.360 53.360 52.108 1.252 RESID 116 (D): CB 42.370 42.370 41.797 0.573 RESID 116 (D): H 7.390 7.390 7.972 -0.582 RESID 117 (I): N 121.440 121.440 126.382 -4.942 RESID 117 (I): C 176.780 176.780 175.562 1.218 RESID 117 (I): CA 60.720 60.720 60.031 0.689 RESID 117 (I): CB 38.630 38.630 39.809 -1.179 RESID 117 (I): H 9.200 9.200 8.039 1.161 RESID 118 (T): N 131.550 131.550 122.443 9.107 RESID 118 (T): C 173.630 173.630 173.209 0.421 RESID 118 (T): CA 62.110 62.110 61.389 0.721 RESID 118 (T): CB 67.860 67.860 69.013 -1.153 RESID 118 (T): H 9.560 9.560 8.489 1.071 RESID 119 (H): N 121.300 121.300 123.046 -1.746 RESID 119 (H): C 174.780 174.780 174.054 0.726 RESID 119 (H): CA 55.850 55.850 52.820 3.030 RESID 119 (H): CB 32.550 32.550 31.426 1.124 RESID 119 (H): H 8.290 8.290 7.902 0.388 RESID 120 (E): N 118.130 118.130 118.716 -0.586 RESID 120 (E): C 177.120 177.120 176.755 0.365 RESID 120 (E): CA 58.780 58.780 56.811 1.969 RESID 120 (E): CB 30.300 30.300 30.717 -0.417 RESID 120 (E): H 7.710 7.710 8.698 -0.988 RESID 121 (Q): N 117.670 117.670 118.317 -0.647 RESID 121 (Q): C 172.760 172.760 173.820 -1.060 RESID 121 (Q): CA 55.880 55.880 54.730 1.150 RESID 121 (Q): CB 32.580 32.580 31.806 0.774 RESID 121 (Q): H 8.950 8.950 7.627 1.323 RESID 122 (L): N 126.250 126.250 119.554 6.696 RESID 122 (L): C 173.300 173.300 175.814 -2.514 RESID 122 (L): CA 53.820 53.820 53.061 0.759 RESID 122 (L): CB 45.450 45.450 44.823 0.627 RESID 122 (L): H 8.660 8.660 8.329 0.331 RESID 123 (A): N 126.670 126.670 125.239 1.431 RESID 123 (A): C 175.940 175.940 175.530 0.410 RESID 123 (A): CA 49.570 49.570 51.771 -2.201 RESID 123 (A): CB 22.350 22.350 21.707 0.643 RESID 123 (A): H 8.090 8.090 8.720 -0.630 RESID 124 (M): N 119.800 119.800 122.093 -2.293 RESID 124 (M): C 174.960 174.960 175.336 -0.376 RESID 124 (M): CA 54.770 54.770 54.838 -0.068 RESID 124 (M): CB 37.620 37.620 33.807 3.813 RESID 124 (M): H 8.810 8.810 8.583 0.227 RESID 125 (E): N 125.500 125.500 123.480 2.020 RESID 125 (E): C 175.410 175.410 175.348 0.062 RESID 125 (E): CA 54.670 54.670 54.035 0.635 RESID 125 (E): CB 31.510 31.510 31.517 -0.007 RESID 125 (E): H 8.760 8.760 8.226 0.534 RESID 126 (T): N 118.440 118.440 113.782 4.658 RESID 126 (T): C 174.300 174.300 174.828 -0.528 RESID 126 (T): CA 65.870 65.870 64.050 1.820 RESID 126 (T): CB 69.050 69.050 69.165 -0.115 RESID 127 (G): N 116.970 116.970 110.506 6.464 RESID 127 (G): C 175.320 175.320 173.182 2.138 RESID 127 (G): CA 45.000 45.000 44.946 0.054 RESID 128 (A): N 124.190 124.190 123.175 1.015 RESID 128 (A): C 177.670 177.670 175.941 1.729 RESID 128 (A): CA 53.640 53.640 51.279 2.361 RESID 128 (A): CB 19.750 19.750 19.569 0.181 RESID 128 (A): H 7.930 7.930 7.388 0.542 RESID 129 (F): N 127.300 127.300 124.631 2.669 RESID 129 (F): C 173.400 173.400 173.584 -0.184 RESID 129 (F): CA 56.890 56.890 57.217 -0.327 RESID 129 (F): CB 40.520 40.520 41.939 -1.419 RESID 129 (F): H 8.550 8.550 8.193 0.357 RESID 130 (F): N 131.220 131.220 125.623 5.597 RESID 130 (F): C 173.550 173.550 173.851 -0.301 RESID 130 (F): CA 53.370 53.370 56.143 -2.773 RESID 130 (F): CB 40.460 40.460 41.009 -0.549 RESID 130 (F): H 8.860 8.860 8.893 -0.033 RESID 131 (Q): N 130.230 130.230 128.658 1.572 RESID 131 (Q): C 173.350 173.350 174.078 -0.728 RESID 131 (Q): CA 53.420 53.420 54.296 -0.876 RESID 131 (Q): CB 33.000 33.000 30.807 2.193 RESID 131 (Q): H 8.840 8.840 8.238 0.602 RESID 132 (G): N 112.460 112.460 109.109 3.351 RESID 132 (G): C 172.750 172.750 172.425 0.325 RESID 132 (G): CA 44.470 44.470 44.825 -0.355 RESID 133 (R): N 119.950 119.950 120.215 -0.265 RESID 133 (R): C 173.910 173.910 175.337 -1.427 RESID 133 (R): CA 55.870 55.870 56.034 -0.164 RESID 133 (R): CB 32.190 32.190 30.872 1.318 RESID 133 (R): H 8.470 8.470 8.193 0.277 RESID 134 (S): N 119.120 119.120 120.107 -0.987 RESID 134 (S): C 174.260 174.260 174.225 0.035 RESID 134 (S): CA 57.140 57.140 57.613 -0.473 RESID 134 (S): CB 63.450 63.450 64.304 -0.854 RESID 134 (S): H 8.680 8.680 8.528 0.152 RESID 135 (L): N 127.740 127.740 129.316 -1.576 RESID 135 (L): C 174.990 174.990 175.608 -0.618 RESID 135 (L): CA 53.220 53.220 53.869 -0.649 RESID 135 (L): CB 45.180 45.180 42.509 2.671 RESID 135 (L): H 8.560 8.560 8.446 0.114 RESID 136 (K): N 118.190 118.190 123.337 -5.147 RESID 136 (K): C 178.030 178.030 175.975 2.055 RESID 136 (K): CA 52.060 52.060 55.542 -3.482 RESID 136 (K): CB 32.010 32.010 33.493 -1.483 RESID 136 (K): H 8.180 8.180 8.355 -0.175 RESID 137 (F): N 121.570 121.570 124.112 -2.542 RESID 137 (F): C 176.370 176.370 175.554 0.816 RESID 137 (F): CA 58.940 58.940 57.185 1.755 RESID 137 (F): CB 39.730 39.730 41.085 -1.355 RESID 137 (F): H 7.800 7.800 8.509 -0.709 RESID 138 (Q): N 123.070 123.070 126.229 -3.159 RESID 138 (Q): H 8.560 8.560 8.005 0.555 N HA C CA CB H RESID 39 (A): 1.751 ----- -0.279 1.349 -0.397 -0.180 RESID 40 (S): -3.443 ----- 0.424 2.087 2.257 -0.362 RESID 41 (L): 4.236 ----- -1.321 0.563 1.301 1.154 RESID 42 (L): -0.902 ----- -1.467 -0.875 -3.015 0.256 RESID 43 (S): 5.023 ----- -2.273 0.196 0.053 0.322 RESID 44 (A): -2.062 ----- 0.745 0.614 -0.244 -0.071 RESID 45 (D): -2.096 ----- 0.373 -0.427 2.123 -0.254 RESID 46 (L): 2.062 ----- 0.916 0.512 0.401 0.534 RESID 47 (T): 6.667 ----- 0.030 1.185 0.276 0.751 RESID 48 (I): 2.597 ----- -0.837 -0.927 2.050 1.115 RESID 49 (E): 4.260 ----- -1.900 -0.906 -2.507 0.377 RESID 50 (G): -0.680 ----- -2.991 -0.202 ----- -0.411 RESID 51 (G): -6.487 ----- 1.026 -0.464 ----- 0.091 RESID 52 (V): 0.271 ----- 0.983 0.247 0.717 0.319 RESID 53 (T): 1.350 ----- 0.033 -0.622 2.857 0.937 RESID 54 (G): -3.888 ----- -1.107 -0.027 ----- 0.890 RESID 55 (E): -3.930 ----- -0.241 -1.283 0.948 0.360 RESID 56 (G): 2.917 ----- 0.324 0.168 ----- 0.320 RESID 57 (E): 1.176 ----- 1.240 -0.623 0.411 0.622 RESID 58 (L): -2.476 ----- -1.085 -0.139 1.821 0.483 RESID 59 (Q): -0.208 ----- 0.218 -0.406 0.010 0.100 RESID 60 (I): -2.016 ----- 1.159 2.002 -0.756 0.792 RESID 61 (D): -0.196 ----- 1.639 1.111 0.999 0.890 RESID 62 (G): 3.885 ----- -1.645 1.293 ----- -1.051 RESID 63 (V): 2.800 ----- 0.724 -0.779 2.398 0.338 RESID 64 (V): -4.188 ----- 0.392 -0.610 3.136 0.608 RESID 65 (K): 0.761 ----- -1.045 -0.104 -3.293 1.104 RESID 66 (G): -0.260 ----- -2.872 0.033 ----- 0.361 RESID 67 (D): -8.354 ----- 0.675 -0.848 -0.616 -0.618 RESID 68 (V): 3.113 ----- -0.224 -0.188 1.711 0.763 RESID 69 (R): 4.065 ----- 0.702 -0.087 -0.827 0.447 RESID 70 (V): -8.148 ----- 1.306 -1.933 -0.283 0.650 RESID 71 (G): -1.446 ----- 0.838 1.233 ----- -0.460 RESID 72 (R): 1.724 ----- -0.284 0.645 1.015 -0.034 RESID 73 (L): -2.520 ----- 0.378 -1.386 1.809 0.174 RESID 74 (T): -2.100 ----- -0.041 0.110 1.003 0.432 RESID 75 (V): -0.282 ----- -0.030 -0.605 2.248 0.726 RESID 76 (G): 0.525 ----- -0.352 -0.297 ----- -0.160 RESID 77 (E): 2.307 ----- -0.182 2.777 0.028 0.726 RESID 78 (T): -10.187 ----- 0.229 -2.270 0.942 -0.529 RESID 79 (G): 3.414 ----- 0.072 -0.576 ----- 0.416 RESID 80 (H): 6.097 ----- -0.042 0.765 4.628 1.414 RESID 81 (V): 0.037 ----- 0.808 -1.367 0.390 0.658 RESID 82 (E): 2.267 ----- -0.670 -0.861 -1.697 0.566 RESID 83 (G): 1.525 ----- -0.972 -0.588 ----- 0.549 RESID 84 (S): -3.738 ----- -1.260 1.179 0.452 0.229 RESID 85 (V): -3.094 ----- 1.224 -1.087 1.511 0.687 RESID 86 (Y): 3.880 ----- 0.243 0.367 0.371 0.767 RESID 87 (A): -2.523 ----- 0.954 -0.003 0.450 -0.065 RESID 88 (E): 1.400 ----- 1.027 1.722 -1.040 -0.108 RESID 89 (A): -1.076 ----- 0.800 0.810 -0.053 -0.216 RESID 90 (V): -2.650 ----- 0.726 -0.938 1.496 0.325 RESID 91 (E): -0.681 ----- 0.372 0.640 0.177 0.321 RESID 92 (V): -5.342 ----- -0.700 1.260 0.167 0.806 RESID 93 (R): 1.360 ----- 0.894 0.985 -0.854 0.973 RESID 94 (G): 4.793 ----- -1.826 0.770 ----- -1.690 RESID 95 (R): 6.551 ----- 0.928 -1.185 1.189 0.223 RESID 96 (V): 1.260 ----- 0.776 0.749 -0.045 0.653 RESID 97 (V): 3.774 ----- 1.972 1.346 -0.282 0.583 RESID 98 (G): 1.551 ----- -0.362 -0.343 ----- 0.066 RESID 99 (A): 0.330 ----- 1.279 0.010 -0.410 0.369 RESID 100 (I): 2.477 ----- 1.309 0.938 0.420 0.750 RESID 101 (T): 6.819 ----- 1.088 0.512 -0.607 0.448 RESID 102 (S): -2.399 ----- 0.206 -0.537 -1.097 0.602 RESID 103 (K): 1.935 ----- 0.766 3.296 -0.580 -1.265 RESID 104 (Q): -1.204 ----- 0.799 0.322 -0.986 -0.005 RESID 105 (V): 1.796 ----- 0.375 -0.001 0.374 0.546 RESID 106 (R): ----- ----- ----- 0.878 1.051 -0.659 RESID 107 (L): -0.851 ----- 0.442 0.249 1.718 0.377 RESID 108 (Y): -2.793 ----- 2.047 0.994 -0.946 -0.519 RESID 109 (G): 3.135 ----- -2.222 2.121 ----- 1.383 RESID 110 (T): -9.444 ----- 0.284 -0.528 2.127 -1.635 RESID 111 (S): 1.218 ----- 1.409 -1.043 3.767 0.122 RESID 112 (Y): 2.506 ----- 0.332 0.293 -0.493 0.687 RESID 113 (V): 1.618 ----- 0.143 0.635 0.763 1.074 RESID 114 (D): 0.707 ----- 1.019 -1.359 -0.316 0.549 RESID 115 (G): 1.642 ----- -0.870 -0.009 ----- 0.696 RESID 116 (D): -4.707 ----- 0.767 1.252 0.573 -0.582 RESID 117 (I): -4.942 ----- 1.218 0.689 -1.179 1.161 RESID 118 (T): 9.107 ----- 0.421 0.721 -1.153 1.071 RESID 119 (H): -1.746 ----- 0.726 3.030 1.124 0.388 RESID 120 (E): -0.586 ----- 0.365 1.969 -0.417 -0.988 RESID 121 (Q): -0.647 ----- -1.060 1.150 0.774 1.323 RESID 122 (L): 6.696 ----- -2.514 0.759 0.627 0.331 RESID 123 (A): 1.431 ----- 0.410 -2.201 0.643 -0.630 RESID 124 (M): -2.293 ----- -0.376 -0.068 3.813 0.227 RESID 125 (E): 2.020 ----- 0.062 0.635 -0.007 0.534 RESID 126 (T): 4.658 ----- -0.528 1.820 -0.115 ----- RESID 127 (G): 6.464 ----- 2.138 0.054 ----- ----- RESID 128 (A): 1.015 ----- 1.729 2.361 0.181 0.542 RESID 129 (F): 2.669 ----- -0.184 -0.327 -1.419 0.357 RESID 130 (F): 5.597 ----- -0.301 -2.773 -0.549 -0.033 RESID 131 (Q): 1.572 ----- -0.728 -0.876 2.193 0.602 RESID 132 (G): 3.351 ----- 0.325 -0.355 ----- ----- RESID 133 (R): -0.265 ----- -1.427 -0.164 1.318 0.277 RESID 134 (S): -0.987 ----- 0.035 -0.473 -0.854 0.152 RESID 135 (L): -1.576 ----- -0.618 -0.649 2.671 0.114 RESID 136 (K): -5.147 ----- 2.055 -3.482 -1.483 -0.175 RESID 137 (F): -2.542 ----- 0.816 1.755 -1.355 -0.709 RESID 138 (Q): -3.159 ----- ----- ----- ----- 0.555 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 99 Average Difference: -0.282 +/- 3.676 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 99 Average Difference: -0.128 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 99 Average Difference: -0.155 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 83 Average Difference: -0.429 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 97 Average Difference: -0.286 +/- 0.611 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.959 0.941 RESID 39 (A): N 130.020 130.020 120.782 9.238 RESID 39 (A): C 177.440 177.440 176.724 0.716 RESID 39 (A): CA 52.380 52.380 51.285 1.095 RESID 39 (A): CB 19.820 19.820 22.274 -2.454 RESID 39 (A): H 8.200 8.200 7.545 0.655 RESID 40 (S): N 115.080 115.080 115.179 -0.099 RESID 40 (S): C 173.460 173.460 172.238 1.222 RESID 40 (S): CA 60.040 60.040 57.998 2.042 RESID 40 (S): CB 66.420 66.420 65.819 0.601 RESID 40 (S): H 7.970 7.970 8.135 -0.165 RESID 41 (L): N 127.860 127.860 120.394 7.466 RESID 41 (L): C 174.130 174.130 175.761 -1.631 RESID 41 (L): CA 54.660 54.660 53.965 0.695 RESID 41 (L): CB 46.300 46.300 44.233 2.067 RESID 41 (L): H 9.490 9.490 8.340 1.150 RESID 42 (L): N 126.730 126.730 124.001 2.729 RESID 42 (L): C 175.120 175.120 176.855 -1.735 RESID 42 (L): CA 52.710 52.710 53.755 -1.044 RESID 42 (L): CB 41.460 41.460 43.840 -2.380 RESID 42 (L): H 8.640 8.640 8.867 -0.227 RESID 43 (S): N 123.530 123.530 120.922 2.608 RESID 43 (S): C 172.810 172.810 175.017 -2.207 RESID 43 (S): CA 58.990 58.990 58.749 0.241 RESID 43 (S): CB 64.200 64.200 63.862 0.338 RESID 43 (S): H 9.060 9.060 8.695 0.365 RESID 44 (A): N 119.250 119.250 121.045 -1.795 RESID 44 (A): C 177.720 177.720 179.105 -1.385 RESID 44 (A): CA 54.000 54.000 53.566 0.434 RESID 44 (A): CB 18.730 18.730 18.886 -0.156 RESID 44 (A): H 8.490 8.490 8.458 0.032 RESID 45 (D): N 114.450 114.450 117.394 -2.944 RESID 45 (D): C 175.800 175.800 174.835 0.965 RESID 45 (D): CA 53.980 53.980 53.917 0.063 RESID 45 (D): CB 41.680 41.680 38.519 3.161 RESID 45 (D): H 8.080 8.080 8.755 -0.675 RESID 46 (L): N 122.200 122.200 120.858 1.342 RESID 46 (L): C 176.290 176.290 174.962 1.328 RESID 46 (L): CA 54.620 54.620 54.604 0.016 RESID 46 (L): CB 45.960 45.960 45.368 0.592 RESID 46 (L): H 7.860 7.860 7.654 0.206 RESID 47 (T): N 119.850 119.850 120.069 -0.219 RESID 47 (T): C 174.140 174.140 173.632 0.508 RESID 47 (T): CA 61.650 61.650 61.266 0.384 RESID 47 (T): CB 71.210 71.210 71.348 -0.138 RESID 47 (T): H 9.000 9.000 8.271 0.729 RESID 48 (I): N 128.090 128.090 126.380 1.710 RESID 48 (I): C 174.810 174.810 175.093 -0.283 RESID 48 (I): CA 59.150 59.150 60.175 -1.025 RESID 48 (I): CB 40.110 40.110 39.034 1.076 RESID 48 (I): H 9.330 9.330 8.230 1.100 RESID 49 (E): N 129.080 129.080 124.631 4.449 RESID 49 (E): C 175.160 175.160 177.166 -2.006 RESID 49 (E): CA 54.500 54.500 54.905 -0.405 RESID 49 (E): CB 30.360 30.360 32.770 -2.410 RESID 49 (E): H 8.830 8.830 8.296 0.534 RESID 50 (G): N 114.250 114.250 114.558 -0.308 RESID 50 (G): C 170.510 170.510 173.506 -2.996 RESID 50 (G): CA 45.060 45.060 45.544 -0.484 RESID 50 (G): H 8.320 8.320 8.733 -0.413 RESID 51 (G): N 102.740 102.740 109.127 -6.387 RESID 51 (G): C 174.230 174.230 172.786 1.444 RESID 51 (G): CA 44.880 44.880 45.304 -0.424 RESID 51 (G): H 8.000 8.000 8.009 -0.009 RESID 52 (V): N 122.770 122.770 124.036 -1.266 RESID 52 (V): C 175.290 175.290 174.521 0.769 RESID 52 (V): CA 61.170 61.170 60.730 0.440 RESID 52 (V): CB 34.950 34.950 35.508 -0.558 RESID 52 (V): H 8.550 8.550 8.279 0.271 RESID 53 (T): N 121.860 121.860 122.029 -0.169 RESID 53 (T): C 173.790 173.790 174.133 -0.343 RESID 53 (T): CA 60.580 60.580 60.184 0.396 RESID 53 (T): CB 72.310 72.310 69.936 2.374 RESID 53 (T): H 9.150 9.150 8.400 0.750 RESID 54 (G): N 112.960 112.960 112.822 0.138 RESID 54 (G): C 172.530 172.530 171.956 0.574 RESID 54 (G): CA 45.870 45.870 45.379 0.491 RESID 54 (G): H 9.080 9.080 8.216 0.864 RESID 55 (E): N 118.200 118.200 117.159 1.041 RESID 55 (E): C 177.350 177.350 176.023 1.327 RESID 55 (E): CA 56.100 56.100 55.593 0.507 RESID 55 (E): CB 31.140 31.140 32.570 -1.430 RESID 55 (E): H 8.790 8.790 8.648 0.142 RESID 56 (G): N 109.740 109.740 109.193 0.547 RESID 56 (G): C 173.400 173.400 173.405 -0.005 RESID 56 (G): CA 44.690 44.690 44.621 0.069 RESID 56 (G): H 8.580 8.580 8.445 0.135 RESID 57 (E): N 122.180 122.180 121.826 0.354 RESID 57 (E): C 175.970 175.970 174.936 1.034 RESID 57 (E): CA 55.100 55.100 55.677 -0.577 RESID 57 (E): CB 31.770 31.770 31.836 -0.066 RESID 57 (E): H 8.810 8.810 8.246 0.564 RESID 58 (L): N 126.040 126.040 127.853 -1.813 RESID 58 (L): C 173.100 173.100 174.130 -1.030 RESID 58 (L): CA 53.680 53.680 54.099 -0.419 RESID 58 (L): CB 46.440 46.440 45.584 0.856 RESID 58 (L): H 8.720 8.720 8.278 0.442 RESID 59 (Q): N 127.940 127.940 128.125 -0.185 RESID 59 (Q): C 174.540 174.540 174.122 0.418 RESID 59 (Q): CA 53.840 53.840 54.483 -0.643 RESID 59 (Q): CB 29.790 29.790 29.280 0.510 RESID 59 (Q): H 8.400 8.400 9.065 -0.665 RESID 60 (I): N 124.610 124.610 128.917 -4.307 RESID 60 (I): C 174.340 174.340 173.638 0.702 RESID 60 (I): CA 61.330 61.330 59.220 2.110 RESID 60 (I): CB 40.750 40.750 39.088 1.662 RESID 60 (I): H 9.100 9.100 8.380 0.720 RESID 61 (D): N 127.350 127.350 129.429 -2.079 RESID 61 (D): C 176.210 176.210 174.866 1.344 RESID 61 (D): CA 53.900 53.900 53.128 0.772 RESID 61 (D): CB 42.480 42.480 41.516 0.964 RESID 61 (D): H 9.070 9.070 8.018 1.052 RESID 62 (G): N 110.340 110.340 106.907 3.433 RESID 62 (G): C 170.870 170.870 171.964 -1.094 RESID 62 (G): CA 45.490 45.490 43.962 1.528 RESID 62 (G): H 6.590 6.590 7.605 -1.015 RESID 63 (V): N 122.570 122.570 119.729 2.841 RESID 63 (V): C 176.030 176.030 174.436 1.594 RESID 63 (V): CA 61.010 61.010 60.011 0.999 RESID 63 (V): CB 34.850 34.850 33.385 1.465 RESID 63 (V): H 8.070 8.070 7.783 0.287 RESID 64 (V): N 125.470 125.470 130.348 -4.878 RESID 64 (V): C 174.410 174.410 174.049 0.361 RESID 64 (V): CA 61.220 61.220 62.094 -0.874 RESID 64 (V): CB 35.690 35.690 32.384 3.306 RESID 64 (V): H 9.010 9.010 8.045 0.965 RESID 65 (K): N 129.120 129.120 129.021 0.099 RESID 65 (K): C 175.120 175.120 175.906 -0.786 RESID 65 (K): CA 54.310 54.310 54.102 0.208 RESID 65 (K): CB 32.440 32.440 33.574 -1.134 RESID 65 (K): H 9.150 9.150 8.566 0.584 RESID 66 (G): N 115.020 115.020 114.862 0.158 RESID 66 (G): C 170.210 170.210 172.249 -2.039 RESID 66 (G): CA 44.480 44.480 44.864 -0.384 RESID 66 (G): H 8.300 8.300 7.866 0.434 RESID 67 (D): N 115.420 115.420 122.342 -6.922 RESID 67 (D): C 176.920 176.920 174.659 2.261 RESID 67 (D): CA 53.330 53.330 52.563 0.767 RESID 67 (D): CB 41.950 41.950 44.393 -2.443 RESID 67 (D): H 7.690 7.690 8.219 -0.529 RESID 68 (V): N 122.440 122.440 121.898 0.542 RESID 68 (V): C 174.450 174.450 173.097 1.353 RESID 68 (V): CA 60.970 60.970 60.034 0.936 RESID 68 (V): CB 35.240 35.240 35.791 -0.551 RESID 68 (V): H 8.930 8.930 8.124 0.806 RESID 69 (R): N 130.610 130.610 128.165 2.445 RESID 69 (R): C 175.150 175.150 174.247 0.903 RESID 69 (R): CA 54.820 54.820 54.411 0.409 RESID 69 (R): CB 32.000 32.000 33.374 -1.374 RESID 69 (R): H 9.110 9.110 8.439 0.671 RESID 70 (V): N 114.530 114.530 122.921 -8.391 RESID 70 (V): C 175.440 175.440 173.993 1.447 RESID 70 (V): CA 58.400 58.400 60.893 -2.493 RESID 70 (V): CB 35.370 35.370 35.787 -0.417 RESID 70 (V): H 8.290 8.290 7.787 0.503 RESID 71 (G): N 108.150 108.150 108.760 -0.610 RESID 71 (G): C 174.710 174.710 173.872 0.838 RESID 71 (G): CA 47.900 47.900 46.344 1.556 RESID 71 (G): H 8.110 8.110 8.347 -0.237 RESID 72 (R): N 120.660 120.660 121.033 -0.373 RESID 72 (R): C 173.620 173.620 174.288 -0.668 RESID 72 (R): CA 55.320 55.320 54.793 0.527 RESID 72 (R): CB 33.780 33.780 32.117 1.663 RESID 72 (R): H 7.690 7.690 8.101 -0.411 RESID 73 (L): N 125.710 125.710 127.870 -2.160 RESID 73 (L): C 175.230 175.230 174.992 0.238 RESID 73 (L): CA 52.550 52.550 54.033 -1.483 RESID 73 (L): CB 46.530 46.530 45.224 1.306 RESID 73 (L): H 8.570 8.570 8.736 -0.166 RESID 74 (T): N 123.150 123.150 124.583 -1.433 RESID 74 (T): C 173.670 173.670 173.596 0.074 RESID 74 (T): CA 61.480 61.480 61.554 -0.074 RESID 74 (T): CB 70.710 70.710 69.951 0.759 RESID 74 (T): H 8.860 8.860 8.454 0.406 RESID 75 (V): N 127.890 127.890 128.570 -0.680 RESID 75 (V): C 176.800 176.800 176.606 0.194 RESID 75 (V): CA 61.130 61.130 62.450 -1.321 RESID 75 (V): CB 32.840 32.840 30.543 2.297 RESID 75 (V): H 8.910 8.910 8.605 0.305 RESID 76 (G): N 116.590 116.590 115.364 1.226 RESID 76 (G): C 174.060 174.060 174.497 -0.437 RESID 76 (G): CA 45.230 45.230 45.507 -0.277 RESID 76 (G): H 8.980 8.980 8.293 0.687 RESID 77 (E): N 121.140 121.140 118.950 2.190 RESID 77 (E): C 178.620 178.620 178.754 -0.134 RESID 77 (E): CA 60.500 60.500 57.436 3.064 RESID 77 (E): CB 30.120 30.120 29.698 0.422 RESID 77 (E): H 9.260 9.260 8.319 0.941 RESID 78 (T): N 105.330 105.330 116.015 -10.685 RESID 78 (T): C 174.990 174.990 174.766 0.224 RESID 78 (T): CA 62.040 62.040 64.368 -2.328 RESID 78 (T): CB 69.880 69.880 68.774 1.106 RESID 78 (T): H 8.010 8.010 8.806 -0.796 RESID 79 (G): N 111.420 111.420 108.914 2.506 RESID 79 (G): C 174.270 174.270 173.622 0.648 RESID 79 (G): CA 45.250 45.250 45.956 -0.707 RESID 79 (G): H 8.240 8.240 7.770 0.470 RESID 80 (H): N 123.970 123.970 117.327 6.643 RESID 80 (H): C 173.800 173.800 174.165 -0.365 RESID 80 (H): CA 54.860 54.860 54.647 0.213 RESID 80 (H): CB 35.070 35.070 31.779 3.291 RESID 80 (H): H 8.860 8.860 7.357 1.503 RESID 81 (V): N 125.720 125.720 125.545 0.175 RESID 81 (V): C 174.580 174.580 173.221 1.359 RESID 81 (V): CA 60.660 60.660 62.319 -1.659 RESID 81 (V): CB 34.860 34.860 34.836 0.024 RESID 81 (V): H 8.900 8.900 8.467 0.433 RESID 82 (E): N 129.500 129.500 128.137 1.363 RESID 82 (E): C 175.200 175.200 174.898 0.302 RESID 82 (E): CA 53.900 53.900 54.972 -1.072 RESID 82 (E): CB 30.870 30.870 32.639 -1.769 RESID 82 (E): H 9.270 9.270 8.747 0.523 RESID 83 (G): N 114.070 114.070 111.622 2.448 RESID 83 (G): C 171.310 171.310 172.484 -1.174 RESID 83 (G): CA 44.950 44.950 44.959 -0.009 RESID 83 (G): H 8.450 8.450 8.110 0.340 RESID 84 (S): N 113.810 113.810 117.946 -4.136 RESID 84 (S): C 173.140 173.140 173.898 -0.758 RESID 84 (S): CA 57.720 57.720 57.719 0.001 RESID 84 (S): CB 64.950 64.950 63.836 1.114 RESID 84 (S): H 8.320 8.320 8.225 0.095 RESID 85 (V): N 121.060 121.060 125.613 -4.553 RESID 85 (V): C 174.960 174.960 174.376 0.584 RESID 85 (V): CA 60.420 60.420 61.006 -0.586 RESID 85 (V): CB 34.900 34.900 32.744 2.156 RESID 85 (V): H 8.730 8.730 7.865 0.865 RESID 86 (Y): N 129.090 129.090 126.088 3.002 RESID 86 (Y): C 174.420 174.420 174.109 0.311 RESID 86 (Y): CA 56.460 56.460 56.584 -0.124 RESID 86 (Y): CB 40.850 40.850 40.929 -0.079 RESID 86 (Y): H 9.580 9.580 8.494 1.086 RESID 87 (A): N 122.670 122.670 126.034 -3.364 RESID 87 (A): C 177.320 177.320 176.046 1.274 RESID 87 (A): CA 51.260 51.260 51.058 0.202 RESID 87 (A): CB 22.450 22.450 21.968 0.482 RESID 87 (A): H 8.080 8.080 8.402 -0.322 RESID 88 (E): N 120.180 120.180 118.618 1.562 RESID 88 (E): C 177.310 177.310 176.214 1.096 RESID 88 (E): CA 59.190 59.190 57.447 1.743 RESID 88 (E): CB 29.650 29.650 31.010 -1.360 RESID 88 (E): H 8.640 8.640 8.135 0.505 RESID 89 (A): N 118.770 118.770 119.538 -0.768 RESID 89 (A): C 175.890 175.890 175.133 0.757 RESID 89 (A): CA 51.510 51.510 50.678 0.832 RESID 89 (A): CB 22.270 22.270 22.706 -0.436 RESID 89 (A): H 7.340 7.340 7.715 -0.375 RESID 90 (V): N 119.720 119.720 117.295 2.425 RESID 90 (V): C 174.710 174.710 173.737 0.973 RESID 90 (V): CA 60.520 60.520 61.050 -0.530 RESID 90 (V): CB 35.990 35.990 35.657 0.333 RESID 90 (V): H 8.490 8.490 8.055 0.435 RESID 91 (E): N 128.200 128.200 126.912 1.288 RESID 91 (E): C 175.470 175.470 175.100 0.370 RESID 91 (E): CA 54.790 54.790 54.100 0.690 RESID 91 (E): CB 32.680 32.680 33.015 -0.335 RESID 91 (E): H 9.070 9.070 9.041 0.029 RESID 92 (V): N 122.080 122.080 126.937 -4.857 RESID 92 (V): C 174.490 174.490 174.823 -0.333 RESID 92 (V): CA 62.660 62.660 61.617 1.043 RESID 92 (V): CB 33.090 33.090 32.712 0.378 RESID 92 (V): H 9.450 9.450 8.518 0.932 RESID 93 (R): N 123.900 123.900 124.749 -0.849 RESID 93 (R): C 176.280 176.280 174.984 1.296 RESID 93 (R): CA 56.290 56.290 55.217 1.073 RESID 93 (R): CB 30.890 30.890 32.147 -1.257 RESID 93 (R): H 9.200 9.200 8.270 0.930 RESID 94 (G): N 111.100 111.100 105.674 5.426 RESID 94 (G): C 170.710 170.710 172.402 -1.692 RESID 94 (G): CA 45.790 45.790 44.933 0.857 RESID 94 (G): H 6.250 6.250 8.032 -1.782 RESID 95 (R): N 126.190 126.190 120.280 5.910 RESID 95 (R): C 175.570 175.570 175.251 0.319 RESID 95 (R): CA 54.670 54.670 55.482 -0.812 RESID 95 (R): CB 33.920 33.920 32.855 1.065 RESID 95 (R): H 8.140 8.140 7.752 0.388 RESID 96 (V): N 124.800 124.800 122.784 2.016 RESID 96 (V): C 174.070 174.070 174.468 -0.398 RESID 96 (V): CA 61.160 61.160 61.066 0.094 RESID 96 (V): CB 35.860 35.860 33.904 1.956 RESID 96 (V): H 9.430 9.430 8.567 0.863 RESID 97 (V): N 128.010 128.010 120.817 7.193 RESID 97 (V): C 176.430 176.430 175.233 1.197 RESID 97 (V): CA 61.080 61.080 59.384 1.696 RESID 97 (V): CB 33.630 33.630 33.220 0.410 RESID 97 (V): H 9.260 9.260 8.938 0.322 RESID 98 (G): N 116.340 116.340 115.313 1.027 RESID 98 (G): C 171.770 171.770 172.093 -0.323 RESID 98 (G): CA 45.890 45.890 46.346 -0.456 RESID 98 (G): H 8.600 8.600 8.260 0.340 RESID 99 (A): N 124.110 124.110 123.388 0.722 RESID 99 (A): C 176.060 176.060 174.880 1.180 RESID 99 (A): CA 51.690 51.690 52.015 -0.325 RESID 99 (A): CB 21.700 21.700 21.758 -0.058 RESID 99 (A): H 8.110 8.110 7.660 0.450 RESID 100 (I): N 119.340 119.340 116.135 3.205 RESID 100 (I): C 174.770 174.770 173.502 1.268 RESID 100 (I): CA 60.620 60.620 59.642 0.978 RESID 100 (I): CB 42.320 42.320 42.009 0.311 RESID 100 (I): H 8.910 8.910 8.141 0.769 RESID 101 (T): N 127.010 127.010 120.819 6.191 RESID 101 (T): C 173.980 173.980 173.416 0.564 RESID 101 (T): CA 61.620 61.620 61.351 0.269 RESID 101 (T): CB 69.700 69.700 70.570 -0.870 RESID 101 (T): H 8.950 8.950 8.670 0.280 RESID 102 (S): N 119.870 119.870 121.117 -1.247 RESID 102 (S): C 174.000 174.000 174.385 -0.385 RESID 102 (S): CA 56.190 56.190 56.465 -0.275 RESID 102 (S): CB 64.710 64.710 66.504 -1.794 RESID 102 (S): H 8.800 8.800 8.471 0.329 RESID 103 (K): N 124.650 124.650 121.243 3.407 RESID 103 (K): C 177.200 177.200 177.003 0.197 RESID 103 (K): CA 61.300 61.300 58.159 3.141 RESID 103 (K): CB 32.510 32.510 33.221 -0.711 RESID 103 (K): H 7.560 7.560 8.678 -1.118 RESID 104 (Q): N 115.370 115.370 116.786 -1.416 RESID 104 (Q): C 174.650 174.650 173.464 1.186 RESID 104 (Q): CA 54.860 54.860 54.802 0.058 RESID 104 (Q): CB 31.880 31.880 33.101 -1.221 RESID 104 (Q): H 7.650 7.650 7.584 0.066 RESID 105 (V): N 125.510 125.510 123.724 1.786 RESID 105 (V): C 174.530 174.530 173.267 1.263 RESID 105 (V): CA 60.920 60.920 59.899 1.021 RESID 105 (V): CB 35.000 35.000 36.096 -1.096 RESID 105 (V): H 8.670 8.670 8.282 0.388 RESID 106 (R): CA 55.050 55.050 54.506 0.544 RESID 106 (R): CB 33.740 33.740 33.468 0.272 RESID 106 (R): H 8.560 8.560 8.370 0.190 RESID 107 (L): N 125.820 125.820 126.542 -0.722 RESID 107 (L): C 176.190 176.190 175.789 0.401 RESID 107 (L): CA 53.570 53.570 54.439 -0.869 RESID 107 (L): CB 41.130 41.130 40.648 0.482 RESID 107 (L): H 8.730 8.730 8.332 0.398 RESID 108 (Y): N 120.870 120.870 124.076 -3.206 RESID 108 (Y): C 178.880 178.880 177.100 1.780 RESID 108 (Y): CA 59.530 59.530 58.685 0.845 RESID 108 (Y): CB 39.780 39.780 40.553 -0.773 RESID 108 (Y): H 8.280 8.280 8.622 -0.342 RESID 109 (G): N 112.380 112.380 109.688 2.692 RESID 109 (G): C 172.330 172.330 174.916 -2.586 RESID 109 (G): CA 47.280 47.280 45.110 2.170 RESID 109 (G): H 10.080 10.080 8.687 1.393 RESID 110 (T): N 103.280 103.280 113.610 -10.330 RESID 110 (T): C 175.370 175.370 174.859 0.511 RESID 110 (T): CA 61.220 61.220 61.252 -0.032 RESID 110 (T): CB 70.160 70.160 67.887 2.273 RESID 110 (T): H 6.910 6.910 8.473 -1.563 RESID 111 (S): N 118.040 118.040 116.127 1.913 RESID 111 (S): C 174.740 174.740 173.402 1.338 RESID 111 (S): CA 59.070 59.070 59.204 -0.134 RESID 111 (S): CB 67.870 67.870 64.239 3.631 RESID 111 (S): H 7.960 7.960 7.734 0.226 RESID 112 (Y): N 124.220 124.220 122.277 1.943 RESID 112 (Y): C 174.090 174.090 173.888 0.202 RESID 112 (Y): CA 57.410 57.410 57.099 0.311 RESID 112 (Y): CB 41.690 41.690 41.435 0.255 RESID 112 (Y): H 8.720 8.720 8.069 0.651 RESID 113 (V): N 129.090 129.090 129.815 -0.725 RESID 113 (V): C 173.870 173.870 173.526 0.344 RESID 113 (V): CA 61.040 61.040 61.014 0.027 RESID 113 (V): CB 34.930 34.930 33.703 1.227 RESID 113 (V): H 9.640 9.640 8.693 0.947 RESID 114 (D): N 127.460 127.460 126.576 0.884 RESID 114 (D): C 176.250 176.250 174.840 1.410 RESID 114 (D): CA 51.470 51.470 52.287 -0.817 RESID 114 (D): CB 43.220 43.220 44.001 -0.781 RESID 114 (D): H 8.630 8.630 8.339 0.291 RESID 115 (G): N 113.040 113.040 111.236 1.804 RESID 115 (G): C 171.140 171.140 172.579 -1.439 RESID 115 (G): CA 45.150 45.150 44.851 0.299 RESID 115 (G): H 8.880 8.880 8.013 0.867 RESID 116 (D): N 117.450 117.450 122.480 -5.030 RESID 116 (D): C 176.850 176.850 175.670 1.180 RESID 116 (D): CA 53.360 53.360 54.029 -0.669 RESID 116 (D): CB 42.370 42.370 40.922 1.448 RESID 116 (D): H 7.390 7.390 8.117 -0.727 RESID 117 (I): N 121.440 121.440 126.983 -5.543 RESID 117 (I): C 176.780 176.780 173.718 3.062 RESID 117 (I): CA 60.720 60.720 59.660 1.060 RESID 117 (I): CB 38.630 38.630 41.490 -2.861 RESID 117 (I): H 9.200 9.200 7.944 1.256 RESID 118 (T): N 131.550 131.550 124.466 7.084 RESID 118 (T): C 173.630 173.630 172.711 0.919 RESID 118 (T): CA 62.110 62.110 61.206 0.904 RESID 118 (T): CB 67.860 67.860 70.311 -2.451 RESID 118 (T): H 9.560 9.560 8.398 1.162 RESID 119 (H): N 121.300 121.300 123.205 -1.905 RESID 119 (H): C 174.780 174.780 173.563 1.217 RESID 119 (H): CA 55.850 55.850 53.885 1.966 RESID 119 (H): CB 32.550 32.550 31.593 0.957 RESID 119 (H): H 8.290 8.290 8.163 0.127 RESID 120 (E): N 118.130 118.130 119.066 -0.936 RESID 120 (E): C 177.120 177.120 176.669 0.451 RESID 120 (E): CA 58.780 58.780 57.256 1.524 RESID 120 (E): CB 30.300 30.300 30.650 -0.350 RESID 120 (E): H 7.710 7.710 8.768 -1.058 RESID 121 (Q): N 117.670 117.670 118.081 -0.411 RESID 121 (Q): C 172.760 172.760 174.260 -1.500 RESID 121 (Q): CA 55.880 55.880 54.846 1.034 RESID 121 (Q): CB 32.580 32.580 30.793 1.787 RESID 121 (Q): H 8.950 8.950 7.717 1.233 RESID 122 (L): N 126.250 126.250 119.043 7.207 RESID 122 (L): C 173.300 173.300 175.523 -2.223 RESID 122 (L): CA 53.820 53.820 53.195 0.625 RESID 122 (L): CB 45.450 45.450 45.221 0.229 RESID 122 (L): H 8.660 8.660 8.284 0.376 RESID 123 (A): N 126.670 126.670 125.636 1.034 RESID 123 (A): C 175.940 175.940 175.583 0.357 RESID 123 (A): CA 49.570 49.570 51.022 -1.452 RESID 123 (A): CB 22.350 22.350 22.562 -0.212 RESID 123 (A): H 8.090 8.090 8.977 -0.887 RESID 124 (M): N 119.800 119.800 120.407 -0.607 RESID 124 (M): C 174.960 174.960 175.117 -0.157 RESID 124 (M): CA 54.770 54.770 54.672 0.098 RESID 124 (M): CB 37.620 37.620 34.205 3.415 RESID 124 (M): H 8.810 8.810 8.445 0.365 RESID 125 (E): N 125.500 125.500 123.698 1.802 RESID 125 (E): C 175.410 175.410 175.612 -0.202 RESID 125 (E): CA 54.670 54.670 54.339 0.331 RESID 125 (E): CB 31.510 31.510 30.704 0.806 RESID 125 (E): H 8.760 8.760 8.199 0.561 RESID 126 (T): N 118.440 118.440 114.331 4.109 RESID 126 (T): C 174.300 174.300 175.043 -0.743 RESID 126 (T): CA 65.870 65.870 64.775 1.095 RESID 126 (T): CB 69.050 69.050 69.159 -0.109 RESID 127 (G): N 116.970 116.970 112.222 4.748 RESID 127 (G): C 175.320 175.320 172.957 2.363 RESID 127 (G): CA 45.000 45.000 45.118 -0.118 RESID 128 (A): N 124.190 124.190 123.080 1.110 RESID 128 (A): C 177.670 177.670 175.852 1.818 RESID 128 (A): CA 53.640 53.640 51.263 2.377 RESID 128 (A): CB 19.750 19.750 19.593 0.157 RESID 128 (A): H 7.930 7.930 7.257 0.673 RESID 129 (F): N 127.300 127.300 123.996 3.304 RESID 129 (F): C 173.400 173.400 173.564 -0.164 RESID 129 (F): CA 56.890 56.890 57.248 -0.358 RESID 129 (F): CB 40.520 40.520 42.756 -2.236 RESID 129 (F): H 8.550 8.550 8.111 0.440 RESID 130 (F): N 131.220 131.220 125.105 6.115 RESID 130 (F): C 173.550 173.550 174.151 -0.601 RESID 130 (F): CA 53.370 53.370 56.627 -3.257 RESID 130 (F): CB 40.460 40.460 41.440 -0.980 RESID 130 (F): H 8.860 8.860 8.992 -0.132 RESID 131 (Q): N 130.230 130.230 127.240 2.990 RESID 131 (Q): C 173.350 173.350 173.798 -0.448 RESID 131 (Q): CA 53.420 53.420 54.110 -0.690 RESID 131 (Q): CB 33.000 33.000 30.303 2.697 RESID 131 (Q): H 8.840 8.840 7.706 1.134 RESID 132 (G): N 112.460 112.460 107.058 5.402 RESID 132 (G): C 172.750 172.750 172.403 0.347 RESID 132 (G): CA 44.470 44.470 44.588 -0.118 RESID 133 (R): N 119.950 119.950 119.821 0.129 RESID 133 (R): C 173.910 173.910 175.446 -1.536 RESID 133 (R): CA 55.870 55.870 56.069 -0.200 RESID 133 (R): CB 32.190 32.190 30.834 1.356 RESID 133 (R): H 8.470 8.470 8.071 0.399 RESID 134 (S): N 119.120 119.120 121.100 -1.980 RESID 134 (S): C 174.260 174.260 173.685 0.575 RESID 134 (S): CA 57.140 57.140 57.933 -0.793 RESID 134 (S): CB 63.450 63.450 64.264 -0.814 RESID 134 (S): H 8.680 8.680 8.693 -0.013 RESID 135 (L): N 127.740 127.740 128.713 -0.973 RESID 135 (L): C 174.990 174.990 175.919 -0.929 RESID 135 (L): CA 53.220 53.220 54.099 -0.879 RESID 135 (L): CB 45.180 45.180 42.961 2.219 RESID 135 (L): H 8.560 8.560 8.168 0.392 RESID 136 (K): N 118.190 118.190 123.371 -5.181 RESID 136 (K): C 178.030 178.030 176.299 1.731 RESID 136 (K): CA 52.060 52.060 54.232 -2.172 RESID 136 (K): CB 32.010 32.010 32.043 -0.033 RESID 136 (K): H 8.180 8.180 8.453 -0.273 RESID 137 (F): N 121.570 121.570 121.894 -0.324 RESID 137 (F): C 176.370 176.370 175.723 0.647 RESID 137 (F): CA 58.940 58.940 58.384 0.556 RESID 137 (F): CB 39.730 39.730 39.372 0.358 RESID 137 (F): H 7.800 7.800 7.954 -0.154 RESID 138 (Q): N 123.070 123.070 123.672 -0.602 RESID 138 (Q): H 8.560 8.560 8.996 -0.436 N HA C CA CB H RESID 39 (A): 9.238 ----- 0.716 1.095 -2.454 0.655 RESID 40 (S): -0.099 ----- 1.222 2.042 0.601 -0.165 RESID 41 (L): 7.466 ----- -1.631 0.695 2.067 1.150 RESID 42 (L): 2.729 ----- -1.735 -1.044 -2.380 -0.227 RESID 43 (S): 2.608 ----- -2.207 0.241 0.338 0.365 RESID 44 (A): -1.795 ----- -1.385 0.434 -0.156 0.032 RESID 45 (D): -2.944 ----- 0.965 0.063 3.161 -0.675 RESID 46 (L): 1.342 ----- 1.328 0.016 0.592 0.206 RESID 47 (T): -0.219 ----- 0.508 0.384 -0.138 0.729 RESID 48 (I): 1.710 ----- -0.283 -1.025 1.076 1.100 RESID 49 (E): 4.449 ----- -2.006 -0.405 -2.410 0.534 RESID 50 (G): -0.308 ----- -2.996 -0.484 ----- -0.413 RESID 51 (G): -6.387 ----- 1.444 -0.424 ----- -0.009 RESID 52 (V): -1.266 ----- 0.769 0.440 -0.558 0.271 RESID 53 (T): -0.169 ----- -0.343 0.396 2.374 0.750 RESID 54 (G): 0.138 ----- 0.574 0.491 ----- 0.864 RESID 55 (E): 1.041 ----- 1.327 0.507 -1.430 0.142 RESID 56 (G): 0.547 ----- -0.005 0.069 ----- 0.135 RESID 57 (E): 0.354 ----- 1.034 -0.577 -0.066 0.564 RESID 58 (L): -1.813 ----- -1.030 -0.419 0.856 0.442 RESID 59 (Q): -0.185 ----- 0.418 -0.643 0.510 -0.665 RESID 60 (I): -4.307 ----- 0.702 2.110 1.662 0.720 RESID 61 (D): -2.079 ----- 1.344 0.772 0.964 1.052 RESID 62 (G): 3.433 ----- -1.094 1.528 ----- -1.015 RESID 63 (V): 2.841 ----- 1.594 0.999 1.465 0.287 RESID 64 (V): -4.878 ----- 0.361 -0.874 3.306 0.965 RESID 65 (K): 0.099 ----- -0.786 0.208 -1.134 0.584 RESID 66 (G): 0.158 ----- -2.039 -0.384 ----- 0.434 RESID 67 (D): -6.922 ----- 2.261 0.767 -2.443 -0.529 RESID 68 (V): 0.542 ----- 1.353 0.936 -0.551 0.806 RESID 69 (R): 2.445 ----- 0.903 0.409 -1.374 0.671 RESID 70 (V): -8.391 ----- 1.447 -2.493 -0.417 0.503 RESID 71 (G): -0.610 ----- 0.838 1.556 ----- -0.237 RESID 72 (R): -0.373 ----- -0.668 0.527 1.663 -0.411 RESID 73 (L): -2.160 ----- 0.238 -1.483 1.306 -0.166 RESID 74 (T): -1.433 ----- 0.074 -0.074 0.759 0.406 RESID 75 (V): -0.680 ----- 0.194 -1.321 2.297 0.305 RESID 76 (G): 1.226 ----- -0.437 -0.277 ----- 0.687 RESID 77 (E): 2.190 ----- -0.134 3.064 0.422 0.941 RESID 78 (T): -10.685 ----- 0.224 -2.328 1.106 -0.796 RESID 79 (G): 2.506 ----- 0.648 -0.707 ----- 0.470 RESID 80 (H): 6.643 ----- -0.365 0.213 3.291 1.503 RESID 81 (V): 0.175 ----- 1.359 -1.659 0.024 0.433 RESID 82 (E): 1.363 ----- 0.302 -1.072 -1.769 0.523 RESID 83 (G): 2.448 ----- -1.174 -0.009 ----- 0.340 RESID 84 (S): -4.136 ----- -0.758 0.001 1.114 0.095 RESID 85 (V): -4.553 ----- 0.584 -0.586 2.156 0.865 RESID 86 (Y): 3.002 ----- 0.311 -0.124 -0.079 1.086 RESID 87 (A): -3.364 ----- 1.274 0.202 0.482 -0.322 RESID 88 (E): 1.562 ----- 1.096 1.743 -1.360 0.505 RESID 89 (A): -0.768 ----- 0.757 0.832 -0.436 -0.375 RESID 90 (V): 2.425 ----- 0.973 -0.530 0.333 0.435 RESID 91 (E): 1.288 ----- 0.370 0.690 -0.335 0.029 RESID 92 (V): -4.857 ----- -0.333 1.043 0.378 0.932 RESID 93 (R): -0.849 ----- 1.296 1.073 -1.257 0.930 RESID 94 (G): 5.426 ----- -1.692 0.857 ----- -1.782 RESID 95 (R): 5.910 ----- 0.319 -0.812 1.065 0.388 RESID 96 (V): 2.016 ----- -0.398 0.094 1.956 0.863 RESID 97 (V): 7.193 ----- 1.197 1.696 0.410 0.322 RESID 98 (G): 1.027 ----- -0.323 -0.456 ----- 0.340 RESID 99 (A): 0.722 ----- 1.180 -0.325 -0.058 0.450 RESID 100 (I): 3.205 ----- 1.268 0.978 0.311 0.769 RESID 101 (T): 6.191 ----- 0.564 0.269 -0.870 0.280 RESID 102 (S): -1.247 ----- -0.385 -0.275 -1.794 0.329 RESID 103 (K): 3.407 ----- 0.197 3.141 -0.711 -1.118 RESID 104 (Q): -1.416 ----- 1.186 0.058 -1.221 0.066 RESID 105 (V): 1.786 ----- 1.263 1.021 -1.096 0.388 RESID 106 (R): ----- ----- ----- 0.544 0.272 0.190 RESID 107 (L): -0.722 ----- 0.401 -0.869 0.482 0.398 RESID 108 (Y): -3.206 ----- 1.780 0.845 -0.773 -0.342 RESID 109 (G): 2.692 ----- -2.586 2.170 ----- 1.393 RESID 110 (T): -10.330 ----- 0.511 -0.032 2.273 -1.563 RESID 111 (S): 1.913 ----- 1.338 -0.134 3.631 0.226 RESID 112 (Y): 1.943 ----- 0.202 0.311 0.255 0.651 RESID 113 (V): -0.725 ----- 0.344 0.027 1.227 0.947 RESID 114 (D): 0.884 ----- 1.410 -0.817 -0.781 0.291 RESID 115 (G): 1.804 ----- -1.439 0.299 ----- 0.867 RESID 116 (D): -5.030 ----- 1.180 -0.669 1.448 -0.727 RESID 117 (I): -5.543 ----- 3.062 1.060 -2.861 1.256 RESID 118 (T): 7.084 ----- 0.919 0.904 -2.451 1.162 RESID 119 (H): -1.905 ----- 1.217 1.966 0.957 0.127 RESID 120 (E): -0.936 ----- 0.451 1.524 -0.350 -1.058 RESID 121 (Q): -0.411 ----- -1.500 1.034 1.787 1.233 RESID 122 (L): 7.207 ----- -2.223 0.625 0.229 0.376 RESID 123 (A): 1.034 ----- 0.357 -1.452 -0.212 -0.887 RESID 124 (M): -0.607 ----- -0.157 0.098 3.415 0.365 RESID 125 (E): 1.802 ----- -0.202 0.331 0.806 0.561 RESID 126 (T): 4.109 ----- -0.743 1.095 -0.109 ----- RESID 127 (G): 4.748 ----- 2.363 -0.118 ----- ----- RESID 128 (A): 1.110 ----- 1.818 2.377 0.157 0.673 RESID 129 (F): 3.304 ----- -0.164 -0.358 -2.236 0.440 RESID 130 (F): 6.115 ----- -0.601 -3.257 -0.980 -0.132 RESID 131 (Q): 2.990 ----- -0.448 -0.690 2.697 1.134 RESID 132 (G): 5.402 ----- 0.347 -0.118 ----- ----- RESID 133 (R): 0.129 ----- -1.536 -0.200 1.356 0.399 RESID 134 (S): -1.980 ----- 0.575 -0.793 -0.814 -0.013 RESID 135 (L): -0.973 ----- -0.929 -0.879 2.219 0.392 RESID 136 (K): -5.181 ----- 1.731 -2.172 -0.033 -0.273 RESID 137 (F): -0.324 ----- 0.647 0.556 0.358 -0.154 RESID 138 (Q): -0.602 ----- ----- ----- ----- -0.436 DATA CS_STAT_INFO N RMS: 3.709 ppm Count: 99 Average Difference: -0.402 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 99 Average Difference: -0.231 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 99 Average Difference: -0.162 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 83 Average Difference: -0.283 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 97 Average Difference: -0.281 +/- 0.635 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.563 1.337 RESID 39 (A): N 130.020 130.020 121.593 8.427 RESID 39 (A): C 177.440 177.440 176.161 1.279 RESID 39 (A): CA 52.380 52.380 50.743 1.637 RESID 39 (A): CB 19.820 19.820 21.789 -1.969 RESID 39 (A): H 8.200 8.200 7.630 0.570 RESID 40 (S): N 115.080 115.080 114.842 0.238 RESID 40 (S): C 173.460 173.460 172.841 0.619 RESID 40 (S): CA 60.040 60.040 57.826 2.214 RESID 40 (S): CB 66.420 66.420 65.317 1.103 RESID 40 (S): H 7.970 7.970 8.217 -0.247 RESID 41 (L): N 127.860 127.860 126.933 0.927 RESID 41 (L): C 174.130 174.130 176.521 -2.391 RESID 41 (L): CA 54.660 54.660 54.257 0.403 RESID 41 (L): CB 46.300 46.300 42.563 3.737 RESID 41 (L): H 9.490 9.490 8.626 0.864 RESID 42 (L): N 126.730 126.730 128.356 -1.626 RESID 42 (L): C 175.120 175.120 176.370 -1.250 RESID 42 (L): CA 52.710 52.710 53.773 -1.062 RESID 42 (L): CB 41.460 41.460 42.362 -0.902 RESID 42 (L): H 8.640 8.640 9.087 -0.447 RESID 43 (S): N 123.530 123.530 121.326 2.204 RESID 43 (S): C 172.810 172.810 175.165 -2.355 RESID 43 (S): CA 58.990 58.990 59.057 -0.067 RESID 43 (S): CB 64.200 64.200 63.926 0.274 RESID 43 (S): H 9.060 9.060 8.698 0.362 RESID 44 (A): N 119.250 119.250 121.911 -2.661 RESID 44 (A): C 177.720 177.720 178.210 -0.490 RESID 44 (A): CA 54.000 54.000 54.034 -0.034 RESID 44 (A): CB 18.730 18.730 19.023 -0.293 RESID 44 (A): H 8.490 8.490 8.448 0.042 RESID 45 (D): N 114.450 114.450 117.696 -3.246 RESID 45 (D): C 175.800 175.800 175.003 0.797 RESID 45 (D): CA 53.980 53.980 54.271 -0.291 RESID 45 (D): CB 41.680 41.680 39.901 1.778 RESID 45 (D): H 8.080 8.080 8.398 -0.318 RESID 46 (L): N 122.200 122.200 119.708 2.492 RESID 46 (L): C 176.290 176.290 175.350 0.940 RESID 46 (L): CA 54.620 54.620 53.898 0.722 RESID 46 (L): CB 45.960 45.960 45.586 0.374 RESID 46 (L): H 7.860 7.860 7.224 0.636 RESID 47 (T): N 119.850 119.850 113.603 6.247 RESID 47 (T): C 174.140 174.140 174.065 0.075 RESID 47 (T): CA 61.650 61.650 59.940 1.710 RESID 47 (T): CB 71.210 71.210 70.698 0.512 RESID 47 (T): H 9.000 9.000 8.237 0.763 RESID 48 (I): N 128.090 128.090 124.757 3.333 RESID 48 (I): C 174.810 174.810 175.381 -0.571 RESID 48 (I): CA 59.150 59.150 59.957 -0.807 RESID 48 (I): CB 40.110 40.110 37.890 2.220 RESID 48 (I): H 9.330 9.330 8.217 1.113 RESID 49 (E): N 129.080 129.080 125.041 4.039 RESID 49 (E): C 175.160 175.160 176.997 -1.837 RESID 49 (E): CA 54.500 54.500 55.250 -0.750 RESID 49 (E): CB 30.360 30.360 32.961 -2.601 RESID 49 (E): H 8.830 8.830 8.478 0.352 RESID 50 (G): N 114.250 114.250 114.992 -0.742 RESID 50 (G): C 170.510 170.510 173.245 -2.735 RESID 50 (G): CA 45.060 45.060 45.182 -0.122 RESID 50 (G): H 8.320 8.320 8.413 -0.093 RESID 51 (G): N 102.740 102.740 109.128 -6.388 RESID 51 (G): C 174.230 174.230 173.220 1.010 RESID 51 (G): CA 44.880 44.880 45.278 -0.398 RESID 51 (G): H 8.000 8.000 8.035 -0.035 RESID 52 (V): N 122.770 122.770 123.869 -1.099 RESID 52 (V): C 175.290 175.290 174.419 0.871 RESID 52 (V): CA 61.170 61.170 59.711 1.459 RESID 52 (V): CB 34.950 34.950 35.122 -0.172 RESID 52 (V): H 8.550 8.550 8.208 0.342 RESID 53 (T): N 121.860 121.860 119.323 2.537 RESID 53 (T): C 173.790 173.790 174.067 -0.277 RESID 53 (T): CA 60.580 60.580 60.230 0.350 RESID 53 (T): CB 72.310 72.310 70.342 1.968 RESID 53 (T): H 9.150 9.150 8.244 0.906 RESID 54 (G): N 112.960 112.960 115.350 -2.390 RESID 54 (G): C 172.530 172.530 173.368 -0.838 RESID 54 (G): CA 45.870 45.870 45.938 -0.068 RESID 54 (G): H 9.080 9.080 8.229 0.851 RESID 55 (E): N 118.200 118.200 124.033 -5.833 RESID 55 (E): C 177.350 177.350 175.985 1.365 RESID 55 (E): CA 56.100 56.100 57.650 -1.550 RESID 55 (E): CB 31.140 31.140 29.580 1.560 RESID 55 (E): H 8.790 8.790 8.498 0.292 RESID 56 (G): N 109.740 109.740 112.891 -3.151 RESID 56 (G): C 173.400 173.400 173.186 0.214 RESID 56 (G): CA 44.690 44.690 44.423 0.266 RESID 56 (G): H 8.580 8.580 8.080 0.500 RESID 57 (E): N 122.180 122.180 121.652 0.528 RESID 57 (E): C 175.970 175.970 174.870 1.100 RESID 57 (E): CA 55.100 55.100 56.229 -1.129 RESID 57 (E): CB 31.770 31.770 30.611 1.159 RESID 57 (E): H 8.810 8.810 8.210 0.600 RESID 58 (L): N 126.040 126.040 129.386 -3.346 RESID 58 (L): C 173.100 173.100 174.347 -1.247 RESID 58 (L): CA 53.680 53.680 53.911 -0.231 RESID 58 (L): CB 46.440 46.440 44.720 1.720 RESID 58 (L): H 8.720 8.720 8.217 0.503 RESID 59 (Q): N 127.940 127.940 128.382 -0.442 RESID 59 (Q): C 174.540 174.540 174.129 0.411 RESID 59 (Q): CA 53.840 53.840 54.237 -0.397 RESID 59 (Q): CB 29.790 29.790 30.555 -0.765 RESID 59 (Q): H 8.400 8.400 8.802 -0.402 RESID 60 (I): N 124.610 124.610 127.407 -2.797 RESID 60 (I): C 174.340 174.340 173.153 1.187 RESID 60 (I): CA 61.330 61.330 59.159 2.171 RESID 60 (I): CB 40.750 40.750 41.791 -1.041 RESID 60 (I): H 9.100 9.100 8.355 0.745 RESID 61 (D): N 127.350 127.350 127.654 -0.304 RESID 61 (D): C 176.210 176.210 175.066 1.144 RESID 61 (D): CA 53.900 53.900 53.547 0.353 RESID 61 (D): CB 42.480 42.480 40.793 1.687 RESID 61 (D): H 9.070 9.070 8.252 0.818 RESID 62 (G): N 110.340 110.340 107.510 2.830 RESID 62 (G): C 170.870 170.870 172.091 -1.221 RESID 62 (G): CA 45.490 45.490 44.071 1.419 RESID 62 (G): H 6.590 6.590 7.625 -1.035 RESID 63 (V): N 122.570 122.570 119.237 3.333 RESID 63 (V): C 176.030 176.030 174.559 1.471 RESID 63 (V): CA 61.010 61.010 60.039 0.971 RESID 63 (V): CB 34.850 34.850 34.416 0.434 RESID 63 (V): H 8.070 8.070 7.708 0.362 RESID 64 (V): N 125.470 125.470 130.800 -5.330 RESID 64 (V): C 174.410 174.410 174.253 0.157 RESID 64 (V): CA 61.220 61.220 61.948 -0.728 RESID 64 (V): CB 35.690 35.690 32.610 3.080 RESID 64 (V): H 9.010 9.010 8.110 0.900 RESID 65 (K): N 129.120 129.120 128.917 0.203 RESID 65 (K): C 175.120 175.120 175.731 -0.611 RESID 65 (K): CA 54.310 54.310 54.383 -0.073 RESID 65 (K): CB 32.440 32.440 33.694 -1.254 RESID 65 (K): H 9.150 9.150 8.070 1.080 RESID 66 (G): N 115.020 115.020 113.145 1.875 RESID 66 (G): C 170.210 170.210 172.034 -1.824 RESID 66 (G): CA 44.480 44.480 45.347 -0.867 RESID 66 (G): H 8.300 8.300 7.734 0.566 RESID 67 (D): N 115.420 115.420 122.372 -6.952 RESID 67 (D): C 176.920 176.920 175.195 1.725 RESID 67 (D): CA 53.330 53.330 52.042 1.288 RESID 67 (D): CB 41.950 41.950 44.643 -2.693 RESID 67 (D): H 7.690 7.690 8.351 -0.661 RESID 68 (V): N 122.440 122.440 120.460 1.980 RESID 68 (V): C 174.450 174.450 173.588 0.862 RESID 68 (V): CA 60.970 60.970 61.129 -0.159 RESID 68 (V): CB 35.240 35.240 35.474 -0.234 RESID 68 (V): H 8.930 8.930 8.075 0.855 RESID 69 (R): N 130.610 130.610 128.390 2.220 RESID 69 (R): C 175.150 175.150 174.194 0.956 RESID 69 (R): CA 54.820 54.820 54.661 0.159 RESID 69 (R): CB 32.000 32.000 32.911 -0.911 RESID 69 (R): H 9.110 9.110 8.585 0.525 RESID 70 (V): N 114.530 114.530 124.716 -10.186 RESID 70 (V): C 175.440 175.440 175.255 0.185 RESID 70 (V): CA 58.400 58.400 60.701 -2.301 RESID 70 (V): CB 35.370 35.370 36.379 -1.009 RESID 70 (V): H 8.290 8.290 7.814 0.476 RESID 71 (G): N 108.150 108.150 110.277 -2.127 RESID 71 (G): C 174.710 174.710 173.560 1.150 RESID 71 (G): CA 47.900 47.900 46.974 0.926 RESID 71 (G): H 8.110 8.110 8.891 -0.781 RESID 72 (R): N 120.660 120.660 120.115 0.545 RESID 72 (R): C 173.620 173.620 173.840 -0.220 RESID 72 (R): CA 55.320 55.320 54.637 0.683 RESID 72 (R): CB 33.780 33.780 34.077 -0.297 RESID 72 (R): H 7.690 7.690 7.935 -0.245 RESID 73 (L): N 125.710 125.710 128.468 -2.758 RESID 73 (L): C 175.230 175.230 174.647 0.583 RESID 73 (L): CA 52.550 52.550 53.495 -0.945 RESID 73 (L): CB 46.530 46.530 45.889 0.641 RESID 73 (L): H 8.570 8.570 8.947 -0.377 RESID 74 (T): N 123.150 123.150 119.615 3.535 RESID 74 (T): C 173.670 173.670 174.274 -0.604 RESID 74 (T): CA 61.480 61.480 60.008 1.472 RESID 74 (T): CB 70.710 70.710 69.956 0.754 RESID 74 (T): H 8.860 8.860 8.520 0.340 RESID 75 (V): N 127.890 127.890 127.168 0.722 RESID 75 (V): C 176.800 176.800 177.155 -0.355 RESID 75 (V): CA 61.130 61.130 62.265 -1.135 RESID 75 (V): CB 32.840 32.840 30.674 2.166 RESID 75 (V): H 8.910 8.910 8.117 0.793 RESID 76 (G): N 116.590 116.590 115.723 0.867 RESID 76 (G): C 174.060 174.060 173.936 0.124 RESID 76 (G): CA 45.230 45.230 45.716 -0.486 RESID 76 (G): H 8.980 8.980 9.053 -0.073 RESID 77 (E): N 121.140 121.140 118.566 2.574 RESID 77 (E): C 178.620 178.620 178.643 -0.023 RESID 77 (E): CA 60.500 60.500 58.168 2.332 RESID 77 (E): CB 30.120 30.120 29.848 0.273 RESID 77 (E): H 9.260 9.260 8.233 1.027 RESID 78 (T): N 105.330 105.330 114.358 -9.028 RESID 78 (T): C 174.990 174.990 175.019 -0.029 RESID 78 (T): CA 62.040 62.040 64.315 -2.275 RESID 78 (T): CB 69.880 69.880 68.519 1.361 RESID 78 (T): H 8.010 8.010 8.047 -0.037 RESID 79 (G): N 111.420 111.420 108.941 2.479 RESID 79 (G): C 174.270 174.270 173.501 0.769 RESID 79 (G): CA 45.250 45.250 45.806 -0.556 RESID 79 (G): H 8.240 8.240 8.244 -0.004 RESID 80 (H): N 123.970 123.970 117.426 6.544 RESID 80 (H): C 173.800 173.800 174.018 -0.218 RESID 80 (H): CA 54.860 54.860 54.895 -0.035 RESID 80 (H): CB 35.070 35.070 31.971 3.099 RESID 80 (H): H 8.860 8.860 7.397 1.463 RESID 81 (V): N 125.720 125.720 126.964 -1.244 RESID 81 (V): C 174.580 174.580 173.855 0.725 RESID 81 (V): CA 60.660 60.660 62.489 -1.829 RESID 81 (V): CB 34.860 34.860 34.272 0.588 RESID 81 (V): H 8.900 8.900 8.348 0.552 RESID 82 (E): N 129.500 129.500 126.965 2.535 RESID 82 (E): C 175.200 175.200 175.659 -0.459 RESID 82 (E): CA 53.900 53.900 54.888 -0.988 RESID 82 (E): CB 30.870 30.870 32.305 -1.435 RESID 82 (E): H 9.270 9.270 8.825 0.445 RESID 83 (G): N 114.070 114.070 111.802 2.268 RESID 83 (G): C 171.310 171.310 172.000 -0.690 RESID 83 (G): CA 44.950 44.950 45.352 -0.402 RESID 83 (G): H 8.450 8.450 8.139 0.311 RESID 84 (S): N 113.810 113.810 116.999 -3.189 RESID 84 (S): C 173.140 173.140 173.905 -0.765 RESID 84 (S): CA 57.720 57.720 57.026 0.694 RESID 84 (S): CB 64.950 64.950 63.992 0.958 RESID 84 (S): H 8.320 8.320 8.282 0.038 RESID 85 (V): N 121.060 121.060 128.136 -7.076 RESID 85 (V): C 174.960 174.960 174.191 0.769 RESID 85 (V): CA 60.420 60.420 61.915 -1.495 RESID 85 (V): CB 34.900 34.900 32.997 1.903 RESID 85 (V): H 8.730 8.730 8.062 0.668 RESID 86 (Y): N 129.090 129.090 126.799 2.291 RESID 86 (Y): C 174.420 174.420 174.532 -0.112 RESID 86 (Y): CA 56.460 56.460 56.355 0.104 RESID 86 (Y): CB 40.850 40.850 40.943 -0.093 RESID 86 (Y): H 9.580 9.580 8.653 0.927 RESID 87 (A): N 122.670 122.670 125.849 -3.179 RESID 87 (A): C 177.320 177.320 175.612 1.708 RESID 87 (A): CA 51.260 51.260 50.854 0.406 RESID 87 (A): CB 22.450 22.450 22.151 0.300 RESID 87 (A): H 8.080 8.080 8.291 -0.211 RESID 88 (E): N 120.180 120.180 118.393 1.787 RESID 88 (E): C 177.310 177.310 176.552 0.758 RESID 88 (E): CA 59.190 59.190 57.188 2.002 RESID 88 (E): CB 29.650 29.650 31.164 -1.514 RESID 88 (E): H 8.640 8.640 8.277 0.363 RESID 89 (A): N 118.770 118.770 120.580 -1.810 RESID 89 (A): C 175.890 175.890 175.085 0.805 RESID 89 (A): CA 51.510 51.510 50.705 0.805 RESID 89 (A): CB 22.270 22.270 22.371 -0.101 RESID 89 (A): H 7.340 7.340 7.731 -0.391 RESID 90 (V): N 119.720 119.720 122.693 -2.973 RESID 90 (V): C 174.710 174.710 174.518 0.192 RESID 90 (V): CA 60.520 60.520 60.631 -0.111 RESID 90 (V): CB 35.990 35.990 34.986 1.004 RESID 90 (V): H 8.490 8.490 8.010 0.480 RESID 91 (E): N 128.200 128.200 127.386 0.814 RESID 91 (E): C 175.470 175.470 175.674 -0.204 RESID 91 (E): CA 54.790 54.790 54.857 -0.067 RESID 91 (E): CB 32.680 32.680 32.249 0.431 RESID 91 (E): H 9.070 9.070 8.476 0.594 RESID 92 (V): N 122.080 122.080 125.206 -3.126 RESID 92 (V): C 174.490 174.490 175.715 -1.225 RESID 92 (V): CA 62.660 62.660 62.940 -0.280 RESID 92 (V): CB 33.090 33.090 32.416 0.674 RESID 92 (V): H 9.450 9.450 8.207 1.243 RESID 93 (R): N 123.900 123.900 121.049 2.851 RESID 93 (R): C 176.280 176.280 175.591 0.689 RESID 93 (R): CA 56.290 56.290 55.213 1.077 RESID 93 (R): CB 30.890 30.890 31.917 -1.027 RESID 93 (R): H 9.200 9.200 8.308 0.892 RESID 94 (G): N 111.100 111.100 106.655 4.445 RESID 94 (G): C 170.710 170.710 172.081 -1.371 RESID 94 (G): CA 45.790 45.790 45.348 0.442 RESID 94 (G): H 6.250 6.250 8.179 -1.929 RESID 95 (R): N 126.190 126.190 119.453 6.737 RESID 95 (R): C 175.570 175.570 174.621 0.949 RESID 95 (R): CA 54.670 54.670 55.717 -1.047 RESID 95 (R): CB 33.920 33.920 32.533 1.387 RESID 95 (R): H 8.140 8.140 7.726 0.414 RESID 96 (V): N 124.800 124.800 124.168 0.632 RESID 96 (V): C 174.070 174.070 173.445 0.625 RESID 96 (V): CA 61.160 61.160 60.878 0.282 RESID 96 (V): CB 35.860 35.860 35.202 0.658 RESID 96 (V): H 9.430 9.430 8.544 0.886 RESID 97 (V): N 128.010 128.010 125.559 2.451 RESID 97 (V): C 176.430 176.430 174.453 1.977 RESID 97 (V): CA 61.080 61.080 59.577 1.503 RESID 97 (V): CB 33.630 33.630 33.935 -0.305 RESID 97 (V): H 9.260 9.260 8.211 1.049 RESID 98 (G): N 116.340 116.340 114.889 1.451 RESID 98 (G): C 171.770 171.770 172.231 -0.461 RESID 98 (G): CA 45.890 45.890 46.148 -0.258 RESID 98 (G): H 8.600 8.600 8.601 -0.001 RESID 99 (A): N 124.110 124.110 123.996 0.114 RESID 99 (A): C 176.060 176.060 174.875 1.185 RESID 99 (A): CA 51.690 51.690 51.778 -0.088 RESID 99 (A): CB 21.700 21.700 22.098 -0.398 RESID 99 (A): H 8.110 8.110 7.667 0.443 RESID 100 (I): N 119.340 119.340 117.119 2.221 RESID 100 (I): C 174.770 174.770 173.663 1.107 RESID 100 (I): CA 60.620 60.620 59.927 0.693 RESID 100 (I): CB 42.320 42.320 41.849 0.471 RESID 100 (I): H 8.910 8.910 8.345 0.565 RESID 101 (T): N 127.010 127.010 121.208 5.802 RESID 101 (T): C 173.980 173.980 173.918 0.062 RESID 101 (T): CA 61.620 61.620 61.216 0.404 RESID 101 (T): CB 69.700 69.700 71.182 -1.482 RESID 101 (T): H 8.950 8.950 8.684 0.266 RESID 102 (S): N 119.870 119.870 120.092 -0.222 RESID 102 (S): C 174.000 174.000 173.780 0.220 RESID 102 (S): CA 56.190 56.190 57.414 -1.224 RESID 102 (S): CB 64.710 64.710 66.983 -2.273 RESID 102 (S): H 8.800 8.800 9.105 -0.305 RESID 103 (K): N 124.650 124.650 120.531 4.119 RESID 103 (K): C 177.200 177.200 176.522 0.678 RESID 103 (K): CA 61.300 61.300 57.538 3.762 RESID 103 (K): CB 32.510 32.510 33.286 -0.776 RESID 103 (K): H 7.560 7.560 8.295 -0.735 RESID 104 (Q): N 115.370 115.370 116.188 -0.818 RESID 104 (Q): C 174.650 174.650 174.196 0.454 RESID 104 (Q): CA 54.860 54.860 54.646 0.214 RESID 104 (Q): CB 31.880 31.880 32.755 -0.875 RESID 104 (Q): H 7.650 7.650 7.776 -0.126 RESID 105 (V): N 125.510 125.510 122.256 3.254 RESID 105 (V): C 174.530 174.530 173.249 1.281 RESID 105 (V): CA 60.920 60.920 59.613 1.307 RESID 105 (V): CB 35.000 35.000 35.128 -0.128 RESID 105 (V): H 8.670 8.670 7.788 0.882 RESID 106 (R): CA 55.050 55.050 53.906 1.144 RESID 106 (R): CB 33.740 33.740 32.280 1.460 RESID 106 (R): H 8.560 8.560 8.746 -0.186 RESID 107 (L): N 125.820 125.820 126.884 -1.064 RESID 107 (L): C 176.190 176.190 175.476 0.714 RESID 107 (L): CA 53.570 53.570 54.410 -0.840 RESID 107 (L): CB 41.130 41.130 40.680 0.450 RESID 107 (L): H 8.730 8.730 7.955 0.775 RESID 108 (Y): N 120.870 120.870 123.588 -2.718 RESID 108 (Y): C 178.880 178.880 177.163 1.717 RESID 108 (Y): CA 59.530 59.530 58.352 1.178 RESID 108 (Y): CB 39.780 39.780 40.345 -0.565 RESID 108 (Y): H 8.280 8.280 7.688 0.592 RESID 109 (G): N 112.380 112.380 109.436 2.944 RESID 109 (G): C 172.330 172.330 175.012 -2.682 RESID 109 (G): CA 47.280 47.280 45.107 2.173 RESID 109 (G): H 10.080 10.080 8.575 1.505 RESID 110 (T): N 103.280 103.280 112.905 -9.625 RESID 110 (T): C 175.370 175.370 174.636 0.734 RESID 110 (T): CA 61.220 61.220 61.373 -0.153 RESID 110 (T): CB 70.160 70.160 68.291 1.869 RESID 110 (T): H 6.910 6.910 8.465 -1.555 RESID 111 (S): N 118.040 118.040 117.165 0.875 RESID 111 (S): C 174.740 174.740 173.447 1.293 RESID 111 (S): CA 59.070 59.070 60.014 -0.944 RESID 111 (S): CB 67.870 67.870 64.027 3.843 RESID 111 (S): H 7.960 7.960 7.929 0.031 RESID 112 (Y): N 124.220 124.220 120.153 4.067 RESID 112 (Y): C 174.090 174.090 174.497 -0.407 RESID 112 (Y): CA 57.410 57.410 57.328 0.082 RESID 112 (Y): CB 41.690 41.690 43.432 -1.742 RESID 112 (Y): H 8.720 8.720 8.237 0.483 RESID 113 (V): N 129.090 129.090 123.292 5.798 RESID 113 (V): C 173.870 173.870 174.008 -0.138 RESID 113 (V): CA 61.040 61.040 60.831 0.209 RESID 113 (V): CB 34.930 34.930 34.602 0.328 RESID 113 (V): H 9.640 9.640 8.130 1.510 RESID 114 (D): N 127.460 127.460 126.967 0.493 RESID 114 (D): C 176.250 176.250 175.587 0.663 RESID 114 (D): CA 51.470 51.470 53.258 -1.788 RESID 114 (D): CB 43.220 43.220 43.745 -0.525 RESID 114 (D): H 8.630 8.630 8.186 0.444 RESID 115 (G): N 113.040 113.040 109.902 3.138 RESID 115 (G): C 171.140 171.140 172.225 -1.085 RESID 115 (G): CA 45.150 45.150 45.390 -0.240 RESID 115 (G): H 8.880 8.880 8.233 0.647 RESID 116 (D): N 117.450 117.450 122.336 -4.886 RESID 116 (D): C 176.850 176.850 175.504 1.346 RESID 116 (D): CA 53.360 53.360 53.047 0.313 RESID 116 (D): CB 42.370 42.370 42.037 0.333 RESID 116 (D): H 7.390 7.390 8.080 -0.690 RESID 117 (I): N 121.440 121.440 126.651 -5.211 RESID 117 (I): C 176.780 176.780 174.597 2.183 RESID 117 (I): CA 60.720 60.720 60.191 0.529 RESID 117 (I): CB 38.630 38.630 41.388 -2.758 RESID 117 (I): H 9.200 9.200 8.085 1.115 RESID 118 (T): N 131.550 131.550 123.783 7.767 RESID 118 (T): C 173.630 173.630 172.481 1.149 RESID 118 (T): CA 62.110 62.110 61.085 1.025 RESID 118 (T): CB 67.860 67.860 70.133 -2.273 RESID 118 (T): H 9.560 9.560 7.598 1.962 RESID 119 (H): N 121.300 121.300 124.448 -3.148 RESID 119 (H): C 174.780 174.780 174.704 0.076 RESID 119 (H): CA 55.850 55.850 54.885 0.965 RESID 119 (H): CB 32.550 32.550 33.640 -1.090 RESID 119 (H): H 8.290 8.290 7.983 0.307 RESID 120 (E): N 118.130 118.130 118.722 -0.592 RESID 120 (E): C 177.120 177.120 176.903 0.217 RESID 120 (E): CA 58.780 58.780 56.370 2.410 RESID 120 (E): CB 30.300 30.300 31.083 -0.783 RESID 120 (E): H 7.710 7.710 8.511 -0.801 RESID 121 (Q): N 117.670 117.670 118.785 -1.115 RESID 121 (Q): C 172.760 172.760 173.903 -1.143 RESID 121 (Q): CA 55.880 55.880 55.025 0.855 RESID 121 (Q): CB 32.580 32.580 31.551 1.029 RESID 121 (Q): H 8.950 8.950 7.840 1.110 RESID 122 (L): N 126.250 126.250 123.775 2.475 RESID 122 (L): C 173.300 173.300 176.356 -3.056 RESID 122 (L): CA 53.820 53.820 53.568 0.252 RESID 122 (L): CB 45.450 45.450 43.037 2.413 RESID 122 (L): H 8.660 8.660 8.599 0.061 RESID 123 (A): N 126.670 126.670 127.821 -1.151 RESID 123 (A): C 175.940 175.940 175.574 0.366 RESID 123 (A): CA 49.570 49.570 52.005 -2.434 RESID 123 (A): CB 22.350 22.350 21.606 0.744 RESID 123 (A): H 8.090 8.090 8.127 -0.037 RESID 124 (M): N 119.800 119.800 121.279 -1.479 RESID 124 (M): C 174.960 174.960 175.087 -0.127 RESID 124 (M): CA 54.770 54.770 52.900 1.870 RESID 124 (M): CB 37.620 37.620 32.628 4.992 RESID 124 (M): H 8.810 8.810 8.436 0.374 RESID 125 (E): N 125.500 125.500 123.607 1.893 RESID 125 (E): C 175.410 175.410 175.763 -0.353 RESID 125 (E): CA 54.670 54.670 53.812 0.858 RESID 125 (E): CB 31.510 31.510 31.604 -0.094 RESID 125 (E): H 8.760 8.760 8.122 0.638 RESID 126 (T): N 118.440 118.440 115.714 2.726 RESID 126 (T): C 174.300 174.300 174.725 -0.425 RESID 126 (T): CA 65.870 65.870 64.878 0.992 RESID 126 (T): CB 69.050 69.050 68.911 0.139 RESID 127 (G): N 116.970 116.970 110.584 6.386 RESID 127 (G): C 175.320 175.320 173.049 2.271 RESID 127 (G): CA 45.000 45.000 45.213 -0.213 RESID 128 (A): N 124.190 124.190 122.983 1.207 RESID 128 (A): C 177.670 177.670 175.642 2.028 RESID 128 (A): CA 53.640 53.640 51.490 2.150 RESID 128 (A): CB 19.750 19.750 19.323 0.427 RESID 128 (A): H 7.930 7.930 7.341 0.589 RESID 129 (F): N 127.300 127.300 125.437 1.863 RESID 129 (F): C 173.400 173.400 173.231 0.169 RESID 129 (F): CA 56.890 56.890 56.554 0.336 RESID 129 (F): CB 40.520 40.520 41.191 -0.671 RESID 129 (F): H 8.550 8.550 7.931 0.619 RESID 130 (F): N 131.220 131.220 124.532 6.688 RESID 130 (F): C 173.550 173.550 174.077 -0.527 RESID 130 (F): CA 53.370 53.370 55.737 -2.367 RESID 130 (F): CB 40.460 40.460 40.840 -0.380 RESID 130 (F): H 8.860 8.860 8.713 0.147 RESID 131 (Q): N 130.230 130.230 127.495 2.735 RESID 131 (Q): C 173.350 173.350 174.396 -1.046 RESID 131 (Q): CA 53.420 53.420 54.315 -0.895 RESID 131 (Q): CB 33.000 33.000 30.352 2.648 RESID 131 (Q): H 8.840 8.840 8.247 0.593 RESID 132 (G): N 112.460 112.460 108.138 4.322 RESID 132 (G): C 172.750 172.750 172.933 -0.183 RESID 132 (G): CA 44.470 44.470 45.042 -0.572 RESID 133 (R): N 119.950 119.950 120.675 -0.725 RESID 133 (R): C 173.910 173.910 175.389 -1.479 RESID 133 (R): CA 55.870 55.870 54.752 1.118 RESID 133 (R): CB 32.190 32.190 30.201 1.989 RESID 133 (R): H 8.470 8.470 8.248 0.222 RESID 134 (S): N 119.120 119.120 119.907 -0.787 RESID 134 (S): C 174.260 174.260 173.988 0.272 RESID 134 (S): CA 57.140 57.140 57.719 -0.579 RESID 134 (S): CB 63.450 63.450 64.173 -0.723 RESID 134 (S): H 8.680 8.680 8.597 0.083 RESID 135 (L): N 127.740 127.740 128.568 -0.828 RESID 135 (L): C 174.990 174.990 175.500 -0.510 RESID 135 (L): CA 53.220 53.220 53.852 -0.632 RESID 135 (L): CB 45.180 45.180 43.694 1.486 RESID 135 (L): H 8.560 8.560 8.736 -0.176 RESID 136 (K): N 118.190 118.190 125.247 -7.057 RESID 136 (K): C 178.030 178.030 175.703 2.327 RESID 136 (K): CA 52.060 52.060 55.666 -3.606 RESID 136 (K): CB 32.010 32.010 32.372 -0.362 RESID 136 (K): H 8.180 8.180 8.644 -0.464 RESID 137 (F): N 121.570 121.570 128.560 -6.990 RESID 137 (F): C 176.370 176.370 174.325 2.045 RESID 137 (F): CA 58.940 58.940 58.839 0.101 RESID 137 (F): CB 39.730 39.730 40.062 -0.332 RESID 137 (F): H 7.800 7.800 8.122 -0.322 RESID 138 (Q): N 123.070 123.070 124.707 -1.637 RESID 138 (Q): H 8.560 8.560 7.864 0.696 N HA C CA CB H RESID 39 (A): 8.427 ----- 1.279 1.637 -1.969 0.570 RESID 40 (S): 0.238 ----- 0.619 2.214 1.103 -0.247 RESID 41 (L): 0.927 ----- -2.391 0.403 3.737 0.864 RESID 42 (L): -1.626 ----- -1.250 -1.062 -0.902 -0.447 RESID 43 (S): 2.204 ----- -2.355 -0.067 0.274 0.362 RESID 44 (A): -2.661 ----- -0.490 -0.034 -0.293 0.042 RESID 45 (D): -3.246 ----- 0.797 -0.291 1.778 -0.318 RESID 46 (L): 2.492 ----- 0.940 0.722 0.374 0.636 RESID 47 (T): 6.247 ----- 0.075 1.710 0.512 0.763 RESID 48 (I): 3.333 ----- -0.571 -0.807 2.220 1.113 RESID 49 (E): 4.039 ----- -1.837 -0.750 -2.601 0.352 RESID 50 (G): -0.742 ----- -2.735 -0.122 ----- -0.093 RESID 51 (G): -6.388 ----- 1.010 -0.398 ----- -0.035 RESID 52 (V): -1.099 ----- 0.871 1.459 -0.172 0.342 RESID 53 (T): 2.537 ----- -0.277 0.350 1.968 0.906 RESID 54 (G): -2.390 ----- -0.838 -0.068 ----- 0.851 RESID 55 (E): -5.833 ----- 1.365 -1.550 1.560 0.292 RESID 56 (G): -3.151 ----- 0.214 0.266 ----- 0.500 RESID 57 (E): 0.528 ----- 1.100 -1.129 1.159 0.600 RESID 58 (L): -3.346 ----- -1.247 -0.231 1.720 0.503 RESID 59 (Q): -0.442 ----- 0.411 -0.397 -0.765 -0.402 RESID 60 (I): -2.797 ----- 1.187 2.171 -1.041 0.745 RESID 61 (D): -0.304 ----- 1.144 0.353 1.687 0.818 RESID 62 (G): 2.830 ----- -1.221 1.419 ----- -1.035 RESID 63 (V): 3.333 ----- 1.471 0.971 0.434 0.362 RESID 64 (V): -5.330 ----- 0.157 -0.728 3.080 0.900 RESID 65 (K): 0.203 ----- -0.611 -0.073 -1.254 1.080 RESID 66 (G): 1.875 ----- -1.824 -0.867 ----- 0.566 RESID 67 (D): -6.952 ----- 1.725 1.288 -2.693 -0.661 RESID 68 (V): 1.980 ----- 0.862 -0.159 -0.234 0.855 RESID 69 (R): 2.220 ----- 0.956 0.159 -0.911 0.525 RESID 70 (V): -10.186 ----- 0.185 -2.301 -1.009 0.476 RESID 71 (G): -2.127 ----- 1.150 0.926 ----- -0.781 RESID 72 (R): 0.545 ----- -0.220 0.683 -0.297 -0.245 RESID 73 (L): -2.758 ----- 0.583 -0.945 0.641 -0.377 RESID 74 (T): 3.535 ----- -0.604 1.472 0.754 0.340 RESID 75 (V): 0.722 ----- -0.355 -1.135 2.166 0.793 RESID 76 (G): 0.867 ----- 0.124 -0.486 ----- -0.073 RESID 77 (E): 2.574 ----- -0.023 2.332 0.273 1.027 RESID 78 (T): -9.028 ----- -0.029 -2.275 1.361 -0.037 RESID 79 (G): 2.479 ----- 0.769 -0.556 ----- -0.004 RESID 80 (H): 6.544 ----- -0.218 -0.035 3.099 1.463 RESID 81 (V): -1.244 ----- 0.725 -1.829 0.588 0.552 RESID 82 (E): 2.535 ----- -0.459 -0.988 -1.435 0.445 RESID 83 (G): 2.268 ----- -0.690 -0.402 ----- 0.311 RESID 84 (S): -3.189 ----- -0.765 0.694 0.958 0.038 RESID 85 (V): -7.076 ----- 0.769 -1.495 1.903 0.668 RESID 86 (Y): 2.291 ----- -0.112 0.104 -0.093 0.927 RESID 87 (A): -3.179 ----- 1.708 0.406 0.300 -0.211 RESID 88 (E): 1.787 ----- 0.758 2.002 -1.514 0.363 RESID 89 (A): -1.810 ----- 0.805 0.805 -0.101 -0.391 RESID 90 (V): -2.973 ----- 0.192 -0.111 1.004 0.480 RESID 91 (E): 0.814 ----- -0.204 -0.067 0.431 0.594 RESID 92 (V): -3.126 ----- -1.225 -0.280 0.674 1.243 RESID 93 (R): 2.851 ----- 0.689 1.077 -1.027 0.892 RESID 94 (G): 4.445 ----- -1.371 0.442 ----- -1.929 RESID 95 (R): 6.737 ----- 0.949 -1.047 1.387 0.414 RESID 96 (V): 0.632 ----- 0.625 0.282 0.658 0.886 RESID 97 (V): 2.451 ----- 1.977 1.503 -0.305 1.049 RESID 98 (G): 1.451 ----- -0.461 -0.258 ----- -0.001 RESID 99 (A): 0.114 ----- 1.185 -0.088 -0.398 0.443 RESID 100 (I): 2.221 ----- 1.107 0.693 0.471 0.565 RESID 101 (T): 5.802 ----- 0.062 0.404 -1.482 0.266 RESID 102 (S): -0.222 ----- 0.220 -1.224 -2.273 -0.305 RESID 103 (K): 4.119 ----- 0.678 3.762 -0.776 -0.735 RESID 104 (Q): -0.818 ----- 0.454 0.214 -0.875 -0.126 RESID 105 (V): 3.254 ----- 1.281 1.307 -0.128 0.882 RESID 106 (R): ----- ----- ----- 1.144 1.460 -0.186 RESID 107 (L): -1.064 ----- 0.714 -0.840 0.450 0.775 RESID 108 (Y): -2.718 ----- 1.717 1.178 -0.565 0.592 RESID 109 (G): 2.944 ----- -2.682 2.173 ----- 1.505 RESID 110 (T): -9.625 ----- 0.734 -0.153 1.869 -1.555 RESID 111 (S): 0.875 ----- 1.293 -0.944 3.843 0.031 RESID 112 (Y): 4.067 ----- -0.407 0.082 -1.742 0.483 RESID 113 (V): 5.798 ----- -0.138 0.209 0.328 1.510 RESID 114 (D): 0.493 ----- 0.663 -1.788 -0.525 0.444 RESID 115 (G): 3.138 ----- -1.085 -0.240 ----- 0.647 RESID 116 (D): -4.886 ----- 1.346 0.313 0.333 -0.690 RESID 117 (I): -5.211 ----- 2.183 0.529 -2.758 1.115 RESID 118 (T): 7.767 ----- 1.149 1.025 -2.273 1.962 RESID 119 (H): -3.148 ----- 0.076 0.965 -1.090 0.307 RESID 120 (E): -0.592 ----- 0.217 2.410 -0.783 -0.801 RESID 121 (Q): -1.115 ----- -1.143 0.855 1.029 1.110 RESID 122 (L): 2.475 ----- -3.056 0.252 2.413 0.061 RESID 123 (A): -1.151 ----- 0.366 -2.434 0.744 -0.037 RESID 124 (M): -1.479 ----- -0.127 1.870 4.992 0.374 RESID 125 (E): 1.893 ----- -0.353 0.858 -0.094 0.638 RESID 126 (T): 2.726 ----- -0.425 0.992 0.139 ----- RESID 127 (G): 6.386 ----- 2.271 -0.213 ----- ----- RESID 128 (A): 1.207 ----- 2.028 2.150 0.427 0.589 RESID 129 (F): 1.863 ----- 0.169 0.336 -0.671 0.619 RESID 130 (F): 6.688 ----- -0.527 -2.367 -0.380 0.147 RESID 131 (Q): 2.735 ----- -1.046 -0.895 2.648 0.593 RESID 132 (G): 4.322 ----- -0.183 -0.572 ----- ----- RESID 133 (R): -0.725 ----- -1.479 1.118 1.989 0.222 RESID 134 (S): -0.787 ----- 0.272 -0.579 -0.723 0.083 RESID 135 (L): -0.828 ----- -0.510 -0.632 1.486 -0.176 RESID 136 (K): -7.057 ----- 2.327 -3.606 -0.362 -0.464 RESID 137 (F): -6.990 ----- 2.045 0.101 -0.332 -0.322 RESID 138 (Q): -1.637 ----- ----- ----- ----- 0.696 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 99 Average Difference: -0.169 +/- 3.857 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 99 Average Difference: -0.167 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 99 Average Difference: -0.134 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 83 Average Difference: -0.308 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 97 Average Difference: -0.325 +/- 0.641 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.301 0.599 RESID 39 (A): N 130.020 130.020 123.749 6.271 RESID 39 (A): C 177.440 177.440 176.905 0.535 RESID 39 (A): CA 52.380 52.380 51.185 1.195 RESID 39 (A): CB 19.820 19.820 18.750 1.070 RESID 39 (A): H 8.200 8.200 7.935 0.265 RESID 40 (S): N 115.080 115.080 118.314 -3.234 RESID 40 (S): C 173.460 173.460 173.482 -0.022 RESID 40 (S): CA 60.040 60.040 58.199 1.841 RESID 40 (S): CB 66.420 66.420 65.028 1.392 RESID 40 (S): H 7.970 7.970 7.894 0.076 RESID 41 (L): N 127.860 127.860 126.287 1.573 RESID 41 (L): C 174.130 174.130 175.619 -1.489 RESID 41 (L): CA 54.660 54.660 53.846 0.814 RESID 41 (L): CB 46.300 46.300 43.826 2.474 RESID 41 (L): H 9.490 9.490 8.416 1.074 RESID 42 (L): N 126.730 126.730 128.696 -1.966 RESID 42 (L): C 175.120 175.120 176.605 -1.485 RESID 42 (L): CA 52.710 52.710 53.275 -0.565 RESID 42 (L): CB 41.460 41.460 42.709 -1.249 RESID 42 (L): H 8.640 8.640 8.895 -0.255 RESID 43 (S): N 123.530 123.530 120.243 3.287 RESID 43 (S): C 172.810 172.810 175.062 -2.252 RESID 43 (S): CA 58.990 58.990 58.574 0.416 RESID 43 (S): CB 64.200 64.200 63.628 0.572 RESID 43 (S): H 9.060 9.060 8.715 0.345 RESID 44 (A): N 119.250 119.250 120.604 -1.354 RESID 44 (A): C 177.720 177.720 177.274 0.446 RESID 44 (A): CA 54.000 54.000 53.728 0.272 RESID 44 (A): CB 18.730 18.730 19.138 -0.408 RESID 44 (A): H 8.490 8.490 8.318 0.172 RESID 45 (D): N 114.450 114.450 116.141 -1.691 RESID 45 (D): C 175.800 175.800 175.061 0.739 RESID 45 (D): CA 53.980 53.980 53.806 0.174 RESID 45 (D): CB 41.680 41.680 39.515 2.165 RESID 45 (D): H 8.080 8.080 8.304 -0.224 RESID 46 (L): N 122.200 122.200 122.112 0.088 RESID 46 (L): C 176.290 176.290 175.340 0.950 RESID 46 (L): CA 54.620 54.620 54.495 0.125 RESID 46 (L): CB 45.960 45.960 43.105 2.854 RESID 46 (L): H 7.860 7.860 7.188 0.672 RESID 47 (T): N 119.850 119.850 121.806 -1.956 RESID 47 (T): C 174.140 174.140 173.854 0.286 RESID 47 (T): CA 61.650 61.650 61.196 0.454 RESID 47 (T): CB 71.210 71.210 70.802 0.408 RESID 47 (T): H 9.000 9.000 8.448 0.552 RESID 48 (I): N 128.090 128.090 127.091 0.999 RESID 48 (I): C 174.810 174.810 175.317 -0.507 RESID 48 (I): CA 59.150 59.150 59.774 -0.624 RESID 48 (I): CB 40.110 40.110 38.126 1.984 RESID 48 (I): H 9.330 9.330 8.273 1.057 RESID 49 (E): N 129.080 129.080 125.700 3.380 RESID 49 (E): C 175.160 175.160 176.807 -1.647 RESID 49 (E): CA 54.500 54.500 55.523 -1.023 RESID 49 (E): CB 30.360 30.360 32.592 -2.232 RESID 49 (E): H 8.830 8.830 8.525 0.305 RESID 50 (G): N 114.250 114.250 115.274 -1.024 RESID 50 (G): C 170.510 170.510 173.183 -2.673 RESID 50 (G): CA 45.060 45.060 45.066 -0.007 RESID 50 (G): H 8.320 8.320 8.465 -0.145 RESID 51 (G): N 102.740 102.740 109.005 -6.265 RESID 51 (G): C 174.230 174.230 173.219 1.011 RESID 51 (G): CA 44.880 44.880 45.306 -0.426 RESID 51 (G): H 8.000 8.000 8.038 -0.038 RESID 52 (V): N 122.770 122.770 123.249 -0.479 RESID 52 (V): C 175.290 175.290 174.484 0.806 RESID 52 (V): CA 61.170 61.170 59.593 1.577 RESID 52 (V): CB 34.950 34.950 35.203 -0.253 RESID 52 (V): H 8.550 8.550 8.263 0.287 RESID 53 (T): N 121.860 121.860 118.424 3.436 RESID 53 (T): C 173.790 173.790 173.707 0.083 RESID 53 (T): CA 60.580 60.580 59.813 0.767 RESID 53 (T): CB 72.310 72.310 70.063 2.247 RESID 53 (T): H 9.150 9.150 8.201 0.949 RESID 54 (G): N 112.960 112.960 111.897 1.063 RESID 54 (G): C 172.530 172.530 172.061 0.469 RESID 54 (G): CA 45.870 45.870 45.986 -0.116 RESID 54 (G): H 9.080 9.080 8.540 0.540 RESID 55 (E): N 118.200 118.200 118.095 0.105 RESID 55 (E): C 177.350 177.350 176.520 0.830 RESID 55 (E): CA 56.100 56.100 55.327 0.773 RESID 55 (E): CB 31.140 31.140 32.738 -1.598 RESID 55 (E): H 8.790 8.790 8.843 -0.053 RESID 56 (G): N 109.740 109.740 110.340 -0.600 RESID 56 (G): C 173.400 173.400 172.955 0.445 RESID 56 (G): CA 44.690 44.690 44.524 0.166 RESID 56 (G): H 8.580 8.580 8.310 0.270 RESID 57 (E): N 122.180 122.180 121.911 0.269 RESID 57 (E): C 175.970 175.970 174.818 1.152 RESID 57 (E): CA 55.100 55.100 55.317 -0.217 RESID 57 (E): CB 31.770 31.770 31.384 0.386 RESID 57 (E): H 8.810 8.810 8.246 0.564 RESID 58 (L): N 126.040 126.040 127.885 -1.845 RESID 58 (L): C 173.100 173.100 174.532 -1.432 RESID 58 (L): CA 53.680 53.680 53.374 0.306 RESID 58 (L): CB 46.440 46.440 43.729 2.711 RESID 58 (L): H 8.720 8.720 8.291 0.429 RESID 59 (Q): N 127.940 127.940 128.187 -0.247 RESID 59 (Q): C 174.540 174.540 174.340 0.200 RESID 59 (Q): CA 53.840 53.840 54.224 -0.384 RESID 59 (Q): CB 29.790 29.790 28.840 0.950 RESID 59 (Q): H 8.400 8.400 8.619 -0.219 RESID 60 (I): N 124.610 124.610 126.928 -2.318 RESID 60 (I): C 174.340 174.340 173.201 1.139 RESID 60 (I): CA 61.330 61.330 59.119 2.211 RESID 60 (I): CB 40.750 40.750 41.420 -0.670 RESID 60 (I): H 9.100 9.100 8.210 0.890 RESID 61 (D): N 127.350 127.350 127.930 -0.580 RESID 61 (D): C 176.210 176.210 174.912 1.298 RESID 61 (D): CA 53.900 53.900 53.258 0.642 RESID 61 (D): CB 42.480 42.480 40.780 1.700 RESID 61 (D): H 9.070 9.070 8.227 0.843 RESID 62 (G): N 110.340 110.340 107.175 3.165 RESID 62 (G): C 170.870 170.870 172.391 -1.521 RESID 62 (G): CA 45.490 45.490 44.534 0.956 RESID 62 (G): H 6.590 6.590 7.720 -1.130 RESID 63 (V): N 122.570 122.570 119.811 2.759 RESID 63 (V): C 176.030 176.030 175.214 0.816 RESID 63 (V): CA 61.010 61.010 60.490 0.520 RESID 63 (V): CB 34.850 34.850 32.264 2.586 RESID 63 (V): H 8.070 8.070 7.797 0.273 RESID 64 (V): N 125.470 125.470 128.880 -3.410 RESID 64 (V): C 174.410 174.410 174.382 0.028 RESID 64 (V): CA 61.220 61.220 61.536 -0.316 RESID 64 (V): CB 35.690 35.690 32.081 3.609 RESID 64 (V): H 9.010 9.010 8.162 0.848 RESID 65 (K): N 129.120 129.120 128.193 0.927 RESID 65 (K): C 175.120 175.120 175.896 -0.776 RESID 65 (K): CA 54.310 54.310 54.872 -0.562 RESID 65 (K): CB 32.440 32.440 34.516 -2.076 RESID 65 (K): H 9.150 9.150 8.692 0.458 RESID 66 (G): N 115.020 115.020 112.267 2.753 RESID 66 (G): C 170.210 170.210 172.478 -2.268 RESID 66 (G): CA 44.480 44.480 44.649 -0.169 RESID 66 (G): H 8.300 8.300 7.882 0.418 RESID 67 (D): N 115.420 115.420 122.033 -6.613 RESID 67 (D): C 176.920 176.920 175.553 1.367 RESID 67 (D): CA 53.330 53.330 53.070 0.260 RESID 67 (D): CB 41.950 41.950 43.646 -1.696 RESID 67 (D): H 7.690 7.690 8.374 -0.684 RESID 68 (V): N 122.440 122.440 120.682 1.758 RESID 68 (V): C 174.450 174.450 173.814 0.636 RESID 68 (V): CA 60.970 60.970 61.059 -0.089 RESID 68 (V): CB 35.240 35.240 35.948 -0.708 RESID 68 (V): H 8.930 8.930 8.076 0.854 RESID 69 (R): N 130.610 130.610 128.101 2.509 RESID 69 (R): C 175.150 175.150 174.139 1.011 RESID 69 (R): CA 54.820 54.820 54.905 -0.085 RESID 69 (R): CB 32.000 32.000 32.710 -0.710 RESID 69 (R): H 9.110 9.110 8.336 0.774 RESID 70 (V): N 114.530 114.530 124.824 -10.294 RESID 70 (V): C 175.440 175.440 175.357 0.083 RESID 70 (V): CA 58.400 58.400 60.278 -1.878 RESID 70 (V): CB 35.370 35.370 36.378 -1.008 RESID 70 (V): H 8.290 8.290 8.184 0.106 RESID 71 (G): N 108.150 108.150 109.504 -1.354 RESID 71 (G): C 174.710 174.710 173.709 1.001 RESID 71 (G): CA 47.900 47.900 46.051 1.849 RESID 71 (G): H 8.110 8.110 8.650 -0.540 RESID 72 (R): N 120.660 120.660 120.252 0.408 RESID 72 (R): C 173.620 173.620 173.891 -0.271 RESID 72 (R): CA 55.320 55.320 54.884 0.436 RESID 72 (R): CB 33.780 33.780 33.901 -0.121 RESID 72 (R): H 7.690 7.690 8.054 -0.364 RESID 73 (L): N 125.710 125.710 127.928 -2.218 RESID 73 (L): C 175.230 175.230 174.663 0.567 RESID 73 (L): CA 52.550 52.550 53.977 -1.427 RESID 73 (L): CB 46.530 46.530 45.395 1.135 RESID 73 (L): H 8.570 8.570 8.576 -0.006 RESID 74 (T): N 123.150 123.150 124.379 -1.229 RESID 74 (T): C 173.670 173.670 173.604 0.066 RESID 74 (T): CA 61.480 61.480 61.532 -0.052 RESID 74 (T): CB 70.710 70.710 70.186 0.524 RESID 74 (T): H 8.860 8.860 8.349 0.511 RESID 75 (V): N 127.890 127.890 127.597 0.293 RESID 75 (V): C 176.800 176.800 176.710 0.090 RESID 75 (V): CA 61.130 61.130 62.315 -1.185 RESID 75 (V): CB 32.840 32.840 31.072 1.768 RESID 75 (V): H 8.910 8.910 8.115 0.795 RESID 76 (G): N 116.590 116.590 115.243 1.347 RESID 76 (G): C 174.060 174.060 174.106 -0.046 RESID 76 (G): CA 45.230 45.230 45.509 -0.279 RESID 76 (G): H 8.980 8.980 9.048 -0.068 RESID 77 (E): N 121.140 121.140 118.156 2.984 RESID 77 (E): C 178.620 178.620 178.396 0.224 RESID 77 (E): CA 60.500 60.500 58.063 2.437 RESID 77 (E): CB 30.120 30.120 30.133 -0.012 RESID 77 (E): H 9.260 9.260 8.223 1.037 RESID 78 (T): N 105.330 105.330 113.759 -8.429 RESID 78 (T): C 174.990 174.990 174.734 0.256 RESID 78 (T): CA 62.040 62.040 63.738 -1.698 RESID 78 (T): CB 69.880 69.880 68.778 1.102 RESID 78 (T): H 8.010 8.010 7.954 0.056 RESID 79 (G): N 111.420 111.420 109.129 2.291 RESID 79 (G): C 174.270 174.270 174.306 -0.036 RESID 79 (G): CA 45.250 45.250 45.867 -0.617 RESID 79 (G): H 8.240 8.240 7.832 0.408 RESID 80 (H): N 123.970 123.970 118.688 5.282 RESID 80 (H): C 173.800 173.800 173.810 -0.010 RESID 80 (H): CA 54.860 54.860 54.392 0.468 RESID 80 (H): CB 35.070 35.070 30.877 4.193 RESID 80 (H): H 8.860 8.860 7.509 1.351 RESID 81 (V): N 125.720 125.720 125.655 0.065 RESID 81 (V): C 174.580 174.580 173.717 0.863 RESID 81 (V): CA 60.660 60.660 62.292 -1.632 RESID 81 (V): CB 34.860 34.860 34.113 0.747 RESID 81 (V): H 8.900 8.900 8.250 0.650 RESID 82 (E): N 129.500 129.500 127.061 2.439 RESID 82 (E): C 175.200 175.200 175.608 -0.408 RESID 82 (E): CA 53.900 53.900 55.023 -1.123 RESID 82 (E): CB 30.870 30.870 32.677 -1.807 RESID 82 (E): H 9.270 9.270 8.819 0.451 RESID 83 (G): N 114.070 114.070 112.072 1.998 RESID 83 (G): C 171.310 171.310 171.891 -0.581 RESID 83 (G): CA 44.950 44.950 45.347 -0.397 RESID 83 (G): H 8.450 8.450 8.064 0.386 RESID 84 (S): N 113.810 113.810 117.643 -3.833 RESID 84 (S): C 173.140 173.140 174.023 -0.883 RESID 84 (S): CA 57.720 57.720 56.458 1.262 RESID 84 (S): CB 64.950 64.950 64.519 0.431 RESID 84 (S): H 8.320 8.320 8.051 0.269 RESID 85 (V): N 121.060 121.060 121.397 -0.337 RESID 85 (V): C 174.960 174.960 173.362 1.598 RESID 85 (V): CA 60.420 60.420 59.854 0.566 RESID 85 (V): CB 34.900 34.900 33.826 1.074 RESID 85 (V): H 8.730 8.730 7.988 0.742 RESID 86 (Y): N 129.090 129.090 123.765 5.325 RESID 86 (Y): C 174.420 174.420 174.724 -0.304 RESID 86 (Y): CA 56.460 56.460 55.841 0.619 RESID 86 (Y): CB 40.850 40.850 40.658 0.192 RESID 86 (Y): H 9.580 9.580 8.931 0.649 RESID 87 (A): N 122.670 122.670 125.688 -3.018 RESID 87 (A): C 177.320 177.320 175.753 1.567 RESID 87 (A): CA 51.260 51.260 50.636 0.624 RESID 87 (A): CB 22.450 22.450 22.253 0.197 RESID 87 (A): H 8.080 8.080 8.328 -0.248 RESID 88 (E): N 120.180 120.180 118.914 1.266 RESID 88 (E): C 177.310 177.310 176.342 0.968 RESID 88 (E): CA 59.190 59.190 58.182 1.008 RESID 88 (E): CB 29.650 29.650 31.419 -1.769 RESID 88 (E): H 8.640 8.640 8.286 0.354 RESID 89 (A): N 118.770 118.770 119.639 -0.869 RESID 89 (A): C 175.890 175.890 175.116 0.774 RESID 89 (A): CA 51.510 51.510 50.332 1.178 RESID 89 (A): CB 22.270 22.270 22.324 -0.054 RESID 89 (A): H 7.340 7.340 7.720 -0.380 RESID 90 (V): N 119.720 119.720 117.408 2.312 RESID 90 (V): C 174.710 174.710 173.865 0.845 RESID 90 (V): CA 60.520 60.520 59.892 0.629 RESID 90 (V): CB 35.990 35.990 35.492 0.498 RESID 90 (V): H 8.490 8.490 7.963 0.527 RESID 91 (E): N 128.200 128.200 124.979 3.221 RESID 91 (E): C 175.470 175.470 176.107 -0.637 RESID 91 (E): CA 54.790 54.790 54.815 -0.025 RESID 91 (E): CB 32.680 32.680 32.243 0.437 RESID 91 (E): H 9.070 9.070 8.110 0.960 RESID 92 (V): N 122.080 122.080 124.196 -2.116 RESID 92 (V): C 174.490 174.490 175.663 -1.173 RESID 92 (V): CA 62.660 62.660 62.269 0.391 RESID 92 (V): CB 33.090 33.090 32.190 0.900 RESID 92 (V): H 9.450 9.450 8.243 1.206 RESID 93 (R): N 123.900 123.900 122.687 1.213 RESID 93 (R): C 176.280 176.280 175.226 1.054 RESID 93 (R): CA 56.290 56.290 55.158 1.132 RESID 93 (R): CB 30.890 30.890 31.761 -0.871 RESID 93 (R): H 9.200 9.200 8.272 0.928 RESID 94 (G): N 111.100 111.100 106.721 4.379 RESID 94 (G): C 170.710 170.710 171.969 -1.259 RESID 94 (G): CA 45.790 45.790 45.314 0.476 RESID 94 (G): H 6.250 6.250 8.178 -1.928 RESID 95 (R): N 126.190 126.190 119.885 6.305 RESID 95 (R): C 175.570 175.570 174.649 0.921 RESID 95 (R): CA 54.670 54.670 55.898 -1.228 RESID 95 (R): CB 33.920 33.920 32.652 1.268 RESID 95 (R): H 8.140 8.140 7.812 0.328 RESID 96 (V): N 124.800 124.800 123.934 0.866 RESID 96 (V): C 174.070 174.070 173.243 0.827 RESID 96 (V): CA 61.160 61.160 60.200 0.960 RESID 96 (V): CB 35.860 35.860 35.084 0.776 RESID 96 (V): H 9.430 9.430 8.666 0.764 RESID 97 (V): N 128.010 128.010 124.108 3.902 RESID 97 (V): C 176.430 176.430 174.377 2.053 RESID 97 (V): CA 61.080 61.080 59.067 2.013 RESID 97 (V): CB 33.630 33.630 33.435 0.195 RESID 97 (V): H 9.260 9.260 8.623 0.637 RESID 98 (G): N 116.340 116.340 114.698 1.642 RESID 98 (G): C 171.770 171.770 172.032 -0.262 RESID 98 (G): CA 45.890 45.890 46.373 -0.483 RESID 98 (G): H 8.600 8.600 8.602 -0.002 RESID 99 (A): N 124.110 124.110 123.701 0.409 RESID 99 (A): C 176.060 176.060 174.397 1.663 RESID 99 (A): CA 51.690 51.690 51.932 -0.242 RESID 99 (A): CB 21.700 21.700 21.652 0.048 RESID 99 (A): H 8.110 8.110 7.864 0.246 RESID 100 (I): N 119.340 119.340 123.721 -4.381 RESID 100 (I): C 174.770 174.770 173.419 1.351 RESID 100 (I): CA 60.620 60.620 59.292 1.328 RESID 100 (I): CB 42.320 42.320 41.571 0.749 RESID 100 (I): H 8.910 8.910 8.061 0.849 RESID 101 (T): N 127.010 127.010 125.208 1.802 RESID 101 (T): C 173.980 173.980 173.446 0.534 RESID 101 (T): CA 61.620 61.620 61.433 0.187 RESID 101 (T): CB 69.700 69.700 70.107 -0.407 RESID 101 (T): H 8.950 8.950 8.372 0.578 RESID 102 (S): N 119.870 119.870 121.553 -1.683 RESID 102 (S): C 174.000 174.000 173.586 0.414 RESID 102 (S): CA 56.190 56.190 56.971 -0.781 RESID 102 (S): CB 64.710 64.710 67.097 -2.387 RESID 102 (S): H 8.800 8.800 8.463 0.337 RESID 103 (K): N 124.650 124.650 120.882 3.768 RESID 103 (K): C 177.200 177.200 176.423 0.777 RESID 103 (K): CA 61.300 61.300 58.172 3.128 RESID 103 (K): CB 32.510 32.510 33.731 -1.222 RESID 103 (K): H 7.560 7.560 8.518 -0.958 RESID 104 (Q): N 115.370 115.370 117.778 -2.408 RESID 104 (Q): C 174.650 174.650 173.744 0.906 RESID 104 (Q): CA 54.860 54.860 54.623 0.237 RESID 104 (Q): CB 31.880 31.880 32.957 -1.077 RESID 104 (Q): H 7.650 7.650 7.961 -0.311 RESID 105 (V): N 125.510 125.510 124.885 0.625 RESID 105 (V): C 174.530 174.530 173.168 1.362 RESID 105 (V): CA 60.920 60.920 60.253 0.667 RESID 105 (V): CB 35.000 35.000 35.367 -0.367 RESID 105 (V): H 8.670 8.670 8.269 0.401 RESID 106 (R): CA 55.050 55.050 53.983 1.067 RESID 106 (R): CB 33.740 33.740 34.087 -0.347 RESID 106 (R): H 8.560 8.560 8.272 0.288 RESID 107 (L): N 125.820 125.820 126.477 -0.657 RESID 107 (L): C 176.190 176.190 175.252 0.938 RESID 107 (L): CA 53.570 53.570 53.977 -0.407 RESID 107 (L): CB 41.130 41.130 40.516 0.614 RESID 107 (L): H 8.730 8.730 8.041 0.689 RESID 108 (Y): N 120.870 120.870 124.162 -3.292 RESID 108 (Y): C 178.880 178.880 176.403 2.477 RESID 108 (Y): CA 59.530 59.530 58.603 0.927 RESID 108 (Y): CB 39.780 39.780 40.785 -1.004 RESID 108 (Y): H 8.280 8.280 7.729 0.551 RESID 109 (G): N 112.380 112.380 108.561 3.819 RESID 109 (G): C 172.330 172.330 175.127 -2.797 RESID 109 (G): CA 47.280 47.280 45.387 1.893 RESID 109 (G): H 10.080 10.080 8.781 1.299 RESID 110 (T): N 103.280 103.280 117.007 -13.727 RESID 110 (T): C 175.370 175.370 174.699 0.671 RESID 110 (T): CA 61.220 61.220 63.220 -2.000 RESID 110 (T): CB 70.160 70.160 68.324 1.836 RESID 110 (T): H 6.910 6.910 8.547 -1.637 RESID 111 (S): N 118.040 118.040 117.777 0.263 RESID 111 (S): C 174.740 174.740 173.264 1.476 RESID 111 (S): CA 59.070 59.070 60.687 -1.617 RESID 111 (S): CB 67.870 67.870 64.122 3.748 RESID 111 (S): H 7.960 7.960 7.765 0.195 RESID 112 (Y): N 124.220 124.220 119.644 4.576 RESID 112 (Y): C 174.090 174.090 173.711 0.379 RESID 112 (Y): CA 57.410 57.410 57.391 0.019 RESID 112 (Y): CB 41.690 41.690 43.479 -1.789 RESID 112 (Y): H 8.720 8.720 8.275 0.445 RESID 113 (V): N 129.090 129.090 125.484 3.606 RESID 113 (V): C 173.870 173.870 174.149 -0.279 RESID 113 (V): CA 61.040 61.040 61.285 -0.244 RESID 113 (V): CB 34.930 34.930 34.119 0.811 RESID 113 (V): H 9.640 9.640 7.950 1.690 RESID 114 (D): N 127.460 127.460 126.113 1.347 RESID 114 (D): C 176.250 176.250 175.346 0.904 RESID 114 (D): CA 51.470 51.470 52.757 -1.287 RESID 114 (D): CB 43.220 43.220 44.075 -0.855 RESID 114 (D): H 8.630 8.630 8.155 0.475 RESID 115 (G): N 113.040 113.040 111.066 1.974 RESID 115 (G): C 171.140 171.140 172.462 -1.322 RESID 115 (G): CA 45.150 45.150 45.043 0.107 RESID 115 (G): H 8.880 8.880 8.171 0.709 RESID 116 (D): N 117.450 117.450 123.297 -5.847 RESID 116 (D): C 176.850 176.850 175.871 0.979 RESID 116 (D): CA 53.360 53.360 53.704 -0.344 RESID 116 (D): CB 42.370 42.370 40.817 1.553 RESID 116 (D): H 7.390 7.390 8.079 -0.689 RESID 117 (I): N 121.440 121.440 127.323 -5.883 RESID 117 (I): C 176.780 176.780 175.184 1.596 RESID 117 (I): CA 60.720 60.720 60.955 -0.235 RESID 117 (I): CB 38.630 38.630 39.914 -1.284 RESID 117 (I): H 9.200 9.200 8.089 1.111 RESID 118 (T): N 131.550 131.550 122.656 8.894 RESID 118 (T): C 173.630 173.630 172.855 0.775 RESID 118 (T): CA 62.110 62.110 61.668 0.442 RESID 118 (T): CB 67.860 67.860 69.467 -1.607 RESID 118 (T): H 9.560 9.560 8.164 1.396 RESID 119 (H): N 121.300 121.300 122.157 -0.857 RESID 119 (H): C 174.780 174.780 174.798 -0.018 RESID 119 (H): CA 55.850 55.850 54.031 1.819 RESID 119 (H): CB 32.550 32.550 32.629 -0.079 RESID 119 (H): H 8.290 8.290 8.087 0.203 RESID 120 (E): N 118.130 118.130 120.405 -2.275 RESID 120 (E): C 177.120 177.120 176.839 0.281 RESID 120 (E): CA 58.780 58.780 56.677 2.103 RESID 120 (E): CB 30.300 30.300 30.393 -0.093 RESID 120 (E): H 7.710 7.710 8.855 -1.145 RESID 121 (Q): N 117.670 117.670 118.931 -1.261 RESID 121 (Q): C 172.760 172.760 173.909 -1.149 RESID 121 (Q): CA 55.880 55.880 54.838 1.042 RESID 121 (Q): CB 32.580 32.580 31.259 1.321 RESID 121 (Q): H 8.950 8.950 7.664 1.286 RESID 122 (L): N 126.250 126.250 118.097 8.153 RESID 122 (L): C 173.300 173.300 175.226 -1.926 RESID 122 (L): CA 53.820 53.820 53.167 0.653 RESID 122 (L): CB 45.450 45.450 45.661 -0.211 RESID 122 (L): H 8.660 8.660 8.265 0.395 RESID 123 (A): N 126.670 126.670 123.187 3.483 RESID 123 (A): C 175.940 175.940 174.820 1.120 RESID 123 (A): CA 49.570 49.570 51.497 -1.927 RESID 123 (A): CB 22.350 22.350 21.760 0.590 RESID 123 (A): H 8.090 8.090 8.379 -0.289 RESID 124 (M): N 119.800 119.800 121.152 -1.352 RESID 124 (M): C 174.960 174.960 175.470 -0.510 RESID 124 (M): CA 54.770 54.770 54.087 0.682 RESID 124 (M): CB 37.620 37.620 33.843 3.777 RESID 124 (M): H 8.810 8.810 8.443 0.367 RESID 125 (E): N 125.500 125.500 123.940 1.560 RESID 125 (E): C 175.410 175.410 176.004 -0.594 RESID 125 (E): CA 54.670 54.670 53.772 0.898 RESID 125 (E): CB 31.510 31.510 32.082 -0.572 RESID 125 (E): H 8.760 8.760 8.166 0.594 RESID 126 (T): N 118.440 118.440 117.713 0.727 RESID 126 (T): C 174.300 174.300 174.794 -0.494 RESID 126 (T): CA 65.870 65.870 64.472 1.398 RESID 126 (T): CB 69.050 69.050 68.903 0.147 RESID 127 (G): N 116.970 116.970 110.938 6.032 RESID 127 (G): C 175.320 175.320 172.908 2.412 RESID 127 (G): CA 45.000 45.000 44.717 0.283 RESID 128 (A): N 124.190 124.190 123.466 0.724 RESID 128 (A): C 177.670 177.670 175.728 1.942 RESID 128 (A): CA 53.640 53.640 51.370 2.270 RESID 128 (A): CB 19.750 19.750 19.570 0.180 RESID 128 (A): H 7.930 7.930 7.289 0.641 RESID 129 (F): N 127.300 127.300 126.107 1.193 RESID 129 (F): C 173.400 173.400 172.980 0.420 RESID 129 (F): CA 56.890 56.890 56.478 0.412 RESID 129 (F): CB 40.520 40.520 41.284 -0.764 RESID 129 (F): H 8.550 8.550 7.990 0.560 RESID 130 (F): N 131.220 131.220 120.118 11.102 RESID 130 (F): C 173.550 173.550 173.986 -0.436 RESID 130 (F): CA 53.370 53.370 55.338 -1.968 RESID 130 (F): CB 40.460 40.460 41.869 -1.409 RESID 130 (F): H 8.860 8.860 7.773 1.087 RESID 131 (Q): N 130.230 130.230 124.158 6.072 RESID 131 (Q): C 173.350 173.350 174.508 -1.158 RESID 131 (Q): CA 53.420 53.420 54.797 -1.377 RESID 131 (Q): CB 33.000 33.000 30.884 2.116 RESID 131 (Q): H 8.840 8.840 8.511 0.329 RESID 132 (G): N 112.460 112.460 109.688 2.772 RESID 132 (G): C 172.750 172.750 173.078 -0.328 RESID 132 (G): CA 44.470 44.470 45.058 -0.588 RESID 133 (R): N 119.950 119.950 120.171 -0.221 RESID 133 (R): C 173.910 173.910 175.681 -1.771 RESID 133 (R): CA 55.870 55.870 55.936 -0.066 RESID 133 (R): CB 32.190 32.190 30.674 1.516 RESID 133 (R): H 8.470 8.470 8.156 0.314 RESID 134 (S): N 119.120 119.120 120.216 -1.096 RESID 134 (S): C 174.260 174.260 174.001 0.259 RESID 134 (S): CA 57.140 57.140 58.038 -0.897 RESID 134 (S): CB 63.450 63.450 63.439 0.011 RESID 134 (S): H 8.680 8.680 8.719 -0.039 RESID 135 (L): N 127.740 127.740 128.573 -0.833 RESID 135 (L): C 174.990 174.990 175.687 -0.697 RESID 135 (L): CA 53.220 53.220 54.140 -0.920 RESID 135 (L): CB 45.180 45.180 42.222 2.958 RESID 135 (L): H 8.560 8.560 8.178 0.382 RESID 136 (K): N 118.190 118.190 123.412 -5.222 RESID 136 (K): C 178.030 178.030 176.050 1.980 RESID 136 (K): CA 52.060 52.060 54.750 -2.690 RESID 136 (K): CB 32.010 32.010 33.603 -1.593 RESID 136 (K): H 8.180 8.180 8.363 -0.183 RESID 137 (F): N 121.570 121.570 126.950 -5.380 RESID 137 (F): C 176.370 176.370 175.837 0.533 RESID 137 (F): CA 58.940 58.940 59.818 -0.878 RESID 137 (F): CB 39.730 39.730 39.392 0.337 RESID 137 (F): H 7.800 7.800 8.620 -0.820 RESID 138 (Q): N 123.070 123.070 121.253 1.817 RESID 138 (Q): H 8.560 8.560 8.307 0.253 N HA C CA CB H RESID 39 (A): 6.271 ----- 0.535 1.195 1.070 0.265 RESID 40 (S): -3.234 ----- -0.022 1.841 1.392 0.076 RESID 41 (L): 1.573 ----- -1.489 0.814 2.474 1.074 RESID 42 (L): -1.966 ----- -1.485 -0.565 -1.249 -0.255 RESID 43 (S): 3.287 ----- -2.252 0.416 0.572 0.345 RESID 44 (A): -1.354 ----- 0.446 0.272 -0.408 0.172 RESID 45 (D): -1.691 ----- 0.739 0.174 2.165 -0.224 RESID 46 (L): 0.088 ----- 0.950 0.125 2.854 0.672 RESID 47 (T): -1.956 ----- 0.286 0.454 0.408 0.552 RESID 48 (I): 0.999 ----- -0.507 -0.624 1.984 1.057 RESID 49 (E): 3.380 ----- -1.647 -1.023 -2.232 0.305 RESID 50 (G): -1.024 ----- -2.673 -0.007 ----- -0.145 RESID 51 (G): -6.265 ----- 1.011 -0.426 ----- -0.038 RESID 52 (V): -0.479 ----- 0.806 1.577 -0.253 0.287 RESID 53 (T): 3.436 ----- 0.083 0.767 2.247 0.949 RESID 54 (G): 1.063 ----- 0.469 -0.116 ----- 0.540 RESID 55 (E): 0.105 ----- 0.830 0.773 -1.598 -0.053 RESID 56 (G): -0.600 ----- 0.445 0.166 ----- 0.270 RESID 57 (E): 0.269 ----- 1.152 -0.217 0.386 0.564 RESID 58 (L): -1.845 ----- -1.432 0.306 2.711 0.429 RESID 59 (Q): -0.247 ----- 0.200 -0.384 0.950 -0.219 RESID 60 (I): -2.318 ----- 1.139 2.211 -0.670 0.890 RESID 61 (D): -0.580 ----- 1.298 0.642 1.700 0.843 RESID 62 (G): 3.165 ----- -1.521 0.956 ----- -1.130 RESID 63 (V): 2.759 ----- 0.816 0.520 2.586 0.273 RESID 64 (V): -3.410 ----- 0.028 -0.316 3.609 0.848 RESID 65 (K): 0.927 ----- -0.776 -0.562 -2.076 0.458 RESID 66 (G): 2.753 ----- -2.268 -0.169 ----- 0.418 RESID 67 (D): -6.613 ----- 1.367 0.260 -1.696 -0.684 RESID 68 (V): 1.758 ----- 0.636 -0.089 -0.708 0.854 RESID 69 (R): 2.509 ----- 1.011 -0.085 -0.710 0.774 RESID 70 (V): -10.294 ----- 0.083 -1.878 -1.008 0.106 RESID 71 (G): -1.354 ----- 1.001 1.849 ----- -0.540 RESID 72 (R): 0.408 ----- -0.271 0.436 -0.121 -0.364 RESID 73 (L): -2.218 ----- 0.567 -1.427 1.135 -0.006 RESID 74 (T): -1.229 ----- 0.066 -0.052 0.524 0.511 RESID 75 (V): 0.293 ----- 0.090 -1.185 1.768 0.795 RESID 76 (G): 1.347 ----- -0.046 -0.279 ----- -0.068 RESID 77 (E): 2.984 ----- 0.224 2.437 -0.012 1.037 RESID 78 (T): -8.429 ----- 0.256 -1.698 1.102 0.056 RESID 79 (G): 2.291 ----- -0.036 -0.617 ----- 0.408 RESID 80 (H): 5.282 ----- -0.010 0.468 4.193 1.351 RESID 81 (V): 0.065 ----- 0.863 -1.632 0.747 0.650 RESID 82 (E): 2.439 ----- -0.408 -1.123 -1.807 0.451 RESID 83 (G): 1.998 ----- -0.581 -0.397 ----- 0.386 RESID 84 (S): -3.833 ----- -0.883 1.262 0.431 0.269 RESID 85 (V): -0.337 ----- 1.598 0.566 1.074 0.742 RESID 86 (Y): 5.325 ----- -0.304 0.619 0.192 0.649 RESID 87 (A): -3.018 ----- 1.567 0.624 0.197 -0.248 RESID 88 (E): 1.266 ----- 0.968 1.008 -1.769 0.354 RESID 89 (A): -0.869 ----- 0.774 1.178 -0.054 -0.380 RESID 90 (V): 2.312 ----- 0.845 0.629 0.498 0.527 RESID 91 (E): 3.221 ----- -0.637 -0.025 0.437 0.960 RESID 92 (V): -2.116 ----- -1.173 0.391 0.900 1.206 RESID 93 (R): 1.213 ----- 1.054 1.132 -0.871 0.928 RESID 94 (G): 4.379 ----- -1.259 0.476 ----- -1.928 RESID 95 (R): 6.305 ----- 0.921 -1.228 1.268 0.328 RESID 96 (V): 0.866 ----- 0.827 0.960 0.776 0.764 RESID 97 (V): 3.902 ----- 2.053 2.013 0.195 0.637 RESID 98 (G): 1.642 ----- -0.262 -0.483 ----- -0.002 RESID 99 (A): 0.409 ----- 1.663 -0.242 0.048 0.246 RESID 100 (I): -4.381 ----- 1.351 1.328 0.749 0.849 RESID 101 (T): 1.802 ----- 0.534 0.187 -0.407 0.578 RESID 102 (S): -1.683 ----- 0.414 -0.781 -2.387 0.337 RESID 103 (K): 3.768 ----- 0.777 3.128 -1.222 -0.958 RESID 104 (Q): -2.408 ----- 0.906 0.237 -1.077 -0.311 RESID 105 (V): 0.625 ----- 1.362 0.667 -0.367 0.401 RESID 106 (R): ----- ----- ----- 1.067 -0.347 0.288 RESID 107 (L): -0.657 ----- 0.938 -0.407 0.614 0.689 RESID 108 (Y): -3.292 ----- 2.477 0.927 -1.004 0.551 RESID 109 (G): 3.819 ----- -2.797 1.893 ----- 1.299 RESID 110 (T): -13.727 ----- 0.671 -2.000 1.836 -1.637 RESID 111 (S): 0.263 ----- 1.476 -1.617 3.748 0.195 RESID 112 (Y): 4.576 ----- 0.379 0.019 -1.789 0.445 RESID 113 (V): 3.606 ----- -0.279 -0.244 0.811 1.690 RESID 114 (D): 1.347 ----- 0.904 -1.287 -0.855 0.475 RESID 115 (G): 1.974 ----- -1.322 0.107 ----- 0.709 RESID 116 (D): -5.847 ----- 0.979 -0.344 1.553 -0.689 RESID 117 (I): -5.883 ----- 1.596 -0.235 -1.284 1.111 RESID 118 (T): 8.894 ----- 0.775 0.442 -1.607 1.396 RESID 119 (H): -0.857 ----- -0.018 1.819 -0.079 0.203 RESID 120 (E): -2.275 ----- 0.281 2.103 -0.093 -1.145 RESID 121 (Q): -1.261 ----- -1.149 1.042 1.321 1.286 RESID 122 (L): 8.153 ----- -1.926 0.653 -0.211 0.395 RESID 123 (A): 3.483 ----- 1.120 -1.927 0.590 -0.289 RESID 124 (M): -1.352 ----- -0.510 0.682 3.777 0.367 RESID 125 (E): 1.560 ----- -0.594 0.898 -0.572 0.594 RESID 126 (T): 0.727 ----- -0.494 1.398 0.147 ----- RESID 127 (G): 6.032 ----- 2.412 0.283 ----- ----- RESID 128 (A): 0.724 ----- 1.942 2.270 0.180 0.641 RESID 129 (F): 1.193 ----- 0.420 0.412 -0.764 0.560 RESID 130 (F): 11.102 ----- -0.436 -1.968 -1.409 1.087 RESID 131 (Q): 6.072 ----- -1.158 -1.377 2.116 0.329 RESID 132 (G): 2.772 ----- -0.328 -0.588 ----- ----- RESID 133 (R): -0.221 ----- -1.771 -0.066 1.516 0.314 RESID 134 (S): -1.096 ----- 0.259 -0.897 0.011 -0.039 RESID 135 (L): -0.833 ----- -0.697 -0.920 2.958 0.382 RESID 136 (K): -5.222 ----- 1.980 -2.690 -1.593 -0.183 RESID 137 (F): -5.380 ----- 0.533 -0.878 0.337 -0.820 RESID 138 (Q): 1.817 ----- ----- ----- ----- 0.253 DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 99 Average Difference: -0.333 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 99 Average Difference: -0.195 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 99 Average Difference: -0.162 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 83 Average Difference: -0.368 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 97 Average Difference: -0.323 +/- 0.627 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.836 0.064 RESID 39 (A): N 130.020 130.020 120.151 9.869 RESID 39 (A): C 177.440 177.440 176.587 0.853 RESID 39 (A): CA 52.380 52.380 50.742 1.639 RESID 39 (A): CB 19.820 19.820 20.430 -0.610 RESID 39 (A): H 8.200 8.200 7.655 0.545 RESID 40 (S): N 115.080 115.080 118.170 -3.090 RESID 40 (S): C 173.460 173.460 173.032 0.428 RESID 40 (S): CA 60.040 60.040 57.103 2.937 RESID 40 (S): CB 66.420 66.420 65.219 1.201 RESID 40 (S): H 7.970 7.970 8.295 -0.325 RESID 41 (L): N 127.860 127.860 126.473 1.387 RESID 41 (L): C 174.130 174.130 175.102 -0.972 RESID 41 (L): CA 54.660 54.660 54.431 0.229 RESID 41 (L): CB 46.300 46.300 44.010 2.290 RESID 41 (L): H 9.490 9.490 8.442 1.048 RESID 42 (L): N 126.730 126.730 128.689 -1.959 RESID 42 (L): C 175.120 175.120 176.609 -1.489 RESID 42 (L): CA 52.710 52.710 53.639 -0.929 RESID 42 (L): CB 41.460 41.460 43.783 -2.323 RESID 42 (L): H 8.640 8.640 8.218 0.422 RESID 43 (S): N 123.530 123.530 120.096 3.434 RESID 43 (S): C 172.810 172.810 175.268 -2.458 RESID 43 (S): CA 58.990 58.990 58.203 0.787 RESID 43 (S): CB 64.200 64.200 63.806 0.394 RESID 43 (S): H 9.060 9.060 8.474 0.586 RESID 44 (A): N 119.250 119.250 122.024 -2.774 RESID 44 (A): C 177.720 177.720 179.425 -1.705 RESID 44 (A): CA 54.000 54.000 54.275 -0.275 RESID 44 (A): CB 18.730 18.730 18.969 -0.239 RESID 44 (A): H 8.490 8.490 8.301 0.189 RESID 45 (D): N 114.450 114.450 118.776 -4.326 RESID 45 (D): C 175.800 175.800 174.590 1.210 RESID 45 (D): CA 53.980 53.980 53.901 0.079 RESID 45 (D): CB 41.680 41.680 40.189 1.491 RESID 45 (D): H 8.080 8.080 8.592 -0.512 RESID 46 (L): N 122.200 122.200 120.530 1.670 RESID 46 (L): C 176.290 176.290 175.565 0.725 RESID 46 (L): CA 54.620 54.620 54.172 0.448 RESID 46 (L): CB 45.960 45.960 43.614 2.346 RESID 46 (L): H 7.860 7.860 7.357 0.503 RESID 47 (T): N 119.850 119.850 118.446 1.404 RESID 47 (T): C 174.140 174.140 174.017 0.123 RESID 47 (T): CA 61.650 61.650 60.734 0.916 RESID 47 (T): CB 71.210 71.210 69.252 1.958 RESID 47 (T): H 9.000 9.000 8.429 0.571 RESID 48 (I): N 128.090 128.090 128.433 -0.343 RESID 48 (I): C 174.810 174.810 175.596 -0.786 RESID 48 (I): CA 59.150 59.150 58.878 0.272 RESID 48 (I): CB 40.110 40.110 39.630 0.480 RESID 48 (I): H 9.330 9.330 8.157 1.173 RESID 49 (E): N 129.080 129.080 125.288 3.792 RESID 49 (E): C 175.160 175.160 176.546 -1.386 RESID 49 (E): CA 54.500 54.500 55.173 -0.673 RESID 49 (E): CB 30.360 30.360 29.746 0.614 RESID 49 (E): H 8.830 8.830 8.695 0.135 RESID 50 (G): N 114.250 114.250 110.789 3.461 RESID 50 (G): C 170.510 170.510 174.833 -4.323 RESID 50 (G): CA 45.060 45.060 46.035 -0.975 RESID 50 (G): H 8.320 8.320 8.807 -0.487 RESID 51 (G): N 102.740 102.740 111.758 -9.018 RESID 51 (G): C 174.230 174.230 173.831 0.399 RESID 51 (G): CA 44.880 44.880 45.345 -0.465 RESID 51 (G): H 8.000 8.000 8.364 -0.364 RESID 52 (V): N 122.770 122.770 118.201 4.569 RESID 52 (V): C 175.290 175.290 174.585 0.705 RESID 52 (V): CA 61.170 61.170 60.248 0.922 RESID 52 (V): CB 34.950 34.950 32.856 2.094 RESID 52 (V): H 8.550 8.550 7.417 1.133 RESID 53 (T): N 121.860 121.860 115.212 6.648 RESID 53 (T): C 173.790 173.790 174.461 -0.671 RESID 53 (T): CA 60.580 60.580 60.755 -0.175 RESID 53 (T): CB 72.310 72.310 70.835 1.475 RESID 53 (T): H 9.150 9.150 8.112 1.038 RESID 54 (G): N 112.960 112.960 113.048 -0.088 RESID 54 (G): C 172.530 172.530 172.141 0.389 RESID 54 (G): CA 45.870 45.870 45.012 0.858 RESID 54 (G): H 9.080 9.080 8.130 0.950 RESID 55 (E): N 118.200 118.200 120.338 -2.138 RESID 55 (E): C 177.350 177.350 174.752 2.598 RESID 55 (E): CA 56.100 56.100 55.968 0.132 RESID 55 (E): CB 31.140 31.140 30.522 0.618 RESID 55 (E): H 8.790 8.790 8.662 0.128 RESID 56 (G): N 109.740 109.740 110.693 -0.953 RESID 56 (G): C 173.400 173.400 172.673 0.727 RESID 56 (G): CA 44.690 44.690 45.055 -0.365 RESID 56 (G): H 8.580 8.580 8.160 0.420 RESID 57 (E): N 122.180 122.180 121.673 0.507 RESID 57 (E): C 175.970 175.970 174.679 1.291 RESID 57 (E): CA 55.100 55.100 55.530 -0.430 RESID 57 (E): CB 31.770 31.770 30.932 0.838 RESID 57 (E): H 8.810 8.810 8.132 0.678 RESID 58 (L): N 126.040 126.040 129.342 -3.302 RESID 58 (L): C 173.100 173.100 174.150 -1.050 RESID 58 (L): CA 53.680 53.680 53.777 -0.097 RESID 58 (L): CB 46.440 46.440 43.968 2.473 RESID 58 (L): H 8.720 8.720 8.410 0.310 RESID 59 (Q): N 127.940 127.940 128.463 -0.523 RESID 59 (Q): C 174.540 174.540 174.156 0.384 RESID 59 (Q): CA 53.840 53.840 54.250 -0.410 RESID 59 (Q): CB 29.790 29.790 29.650 0.140 RESID 59 (Q): H 8.400 8.400 8.113 0.287 RESID 60 (I): N 124.610 124.610 126.219 -1.609 RESID 60 (I): C 174.340 174.340 172.963 1.377 RESID 60 (I): CA 61.330 61.330 59.580 1.750 RESID 60 (I): CB 40.750 40.750 41.364 -0.614 RESID 60 (I): H 9.100 9.100 8.168 0.932 RESID 61 (D): N 127.350 127.350 126.973 0.377 RESID 61 (D): C 176.210 176.210 174.647 1.563 RESID 61 (D): CA 53.900 53.900 53.545 0.355 RESID 61 (D): CB 42.480 42.480 41.246 1.234 RESID 61 (D): H 9.070 9.070 8.095 0.975 RESID 62 (G): N 110.340 110.340 106.946 3.394 RESID 62 (G): C 170.870 170.870 172.427 -1.557 RESID 62 (G): CA 45.490 45.490 44.549 0.941 RESID 62 (G): H 6.590 6.590 7.715 -1.125 RESID 63 (V): N 122.570 122.570 119.980 2.590 RESID 63 (V): C 176.030 176.030 174.701 1.329 RESID 63 (V): CA 61.010 61.010 61.430 -0.420 RESID 63 (V): CB 34.850 34.850 32.233 2.617 RESID 63 (V): H 8.070 8.070 7.873 0.197 RESID 64 (V): N 125.470 125.470 128.940 -3.470 RESID 64 (V): C 174.410 174.410 174.027 0.383 RESID 64 (V): CA 61.220 61.220 59.535 1.685 RESID 64 (V): CB 35.690 35.690 34.157 1.533 RESID 64 (V): H 9.010 9.010 8.151 0.859 RESID 65 (K): N 129.120 129.120 128.489 0.631 RESID 65 (K): C 175.120 175.120 176.121 -1.001 RESID 65 (K): CA 54.310 54.310 54.499 -0.189 RESID 65 (K): CB 32.440 32.440 35.369 -2.929 RESID 65 (K): H 9.150 9.150 7.968 1.182 RESID 66 (G): N 115.020 115.020 112.557 2.463 RESID 66 (G): C 170.210 170.210 172.173 -1.963 RESID 66 (G): CA 44.480 44.480 44.754 -0.274 RESID 66 (G): H 8.300 8.300 8.231 0.069 RESID 67 (D): N 115.420 115.420 124.887 -9.467 RESID 67 (D): C 176.920 176.920 174.891 2.029 RESID 67 (D): CA 53.330 53.330 53.116 0.214 RESID 67 (D): CB 41.950 41.950 42.941 -0.990 RESID 67 (D): H 7.690 7.690 8.572 -0.882 RESID 68 (V): N 122.440 122.440 123.300 -0.860 RESID 68 (V): C 174.450 174.450 174.046 0.404 RESID 68 (V): CA 60.970 60.970 60.673 0.297 RESID 68 (V): CB 35.240 35.240 33.653 1.587 RESID 68 (V): H 8.930 8.930 8.058 0.872 RESID 69 (R): N 130.610 130.610 128.657 1.953 RESID 69 (R): C 175.150 175.150 174.205 0.945 RESID 69 (R): CA 54.820 54.820 54.515 0.305 RESID 69 (R): CB 32.000 32.000 33.151 -1.151 RESID 69 (R): H 9.110 9.110 8.506 0.604 RESID 70 (V): N 114.530 114.530 124.631 -10.101 RESID 70 (V): C 175.440 175.440 174.273 1.167 RESID 70 (V): CA 58.400 58.400 59.893 -1.493 RESID 70 (V): CB 35.370 35.370 35.190 0.180 RESID 70 (V): H 8.290 8.290 7.726 0.564 RESID 71 (G): N 108.150 108.150 109.512 -1.362 RESID 71 (G): C 174.710 174.710 173.437 1.273 RESID 71 (G): CA 47.900 47.900 46.674 1.226 RESID 71 (G): H 8.110 8.110 8.740 -0.630 RESID 72 (R): N 120.660 120.660 120.238 0.422 RESID 72 (R): C 173.620 173.620 173.504 0.116 RESID 72 (R): CA 55.320 55.320 55.056 0.264 RESID 72 (R): CB 33.780 33.780 33.836 -0.056 RESID 72 (R): H 7.690 7.690 7.747 -0.057 RESID 73 (L): N 125.710 125.710 129.825 -4.115 RESID 73 (L): C 175.230 175.230 174.904 0.326 RESID 73 (L): CA 52.550 52.550 53.676 -1.126 RESID 73 (L): CB 46.530 46.530 44.708 1.822 RESID 73 (L): H 8.570 8.570 8.808 -0.238 RESID 74 (T): N 123.150 123.150 125.135 -1.985 RESID 74 (T): C 173.670 173.670 173.575 0.095 RESID 74 (T): CA 61.480 61.480 61.853 -0.373 RESID 74 (T): CB 70.710 70.710 69.986 0.724 RESID 74 (T): H 8.860 8.860 8.861 -0.001 RESID 75 (V): N 127.890 127.890 127.933 -0.043 RESID 75 (V): C 176.800 176.800 176.796 0.004 RESID 75 (V): CA 61.130 61.130 61.707 -0.577 RESID 75 (V): CB 32.840 32.840 29.999 2.841 RESID 75 (V): H 8.910 8.910 8.517 0.393 RESID 76 (G): N 116.590 116.590 115.957 0.633 RESID 76 (G): C 174.060 174.060 174.316 -0.256 RESID 76 (G): CA 45.230 45.230 45.558 -0.328 RESID 76 (G): H 8.980 8.980 9.146 -0.166 RESID 77 (E): N 121.140 121.140 118.530 2.610 RESID 77 (E): C 178.620 178.620 178.286 0.334 RESID 77 (E): CA 60.500 60.500 58.078 2.422 RESID 77 (E): CB 30.120 30.120 30.065 0.055 RESID 77 (E): H 9.260 9.260 8.246 1.014 RESID 78 (T): N 105.330 105.330 113.524 -8.194 RESID 78 (T): C 174.990 174.990 175.473 -0.483 RESID 78 (T): CA 62.040 62.040 64.514 -2.474 RESID 78 (T): CB 69.880 69.880 68.683 1.197 RESID 78 (T): H 8.010 8.010 8.041 -0.031 RESID 79 (G): N 111.420 111.420 109.069 2.351 RESID 79 (G): C 174.270 174.270 174.490 -0.220 RESID 79 (G): CA 45.250 45.250 46.164 -0.914 RESID 79 (G): H 8.240 8.240 8.389 -0.149 RESID 80 (H): N 123.970 123.970 118.402 5.568 RESID 80 (H): C 173.800 173.800 173.753 0.047 RESID 80 (H): CA 54.860 54.860 55.738 -0.878 RESID 80 (H): CB 35.070 35.070 31.395 3.675 RESID 80 (H): H 8.860 8.860 7.665 1.195 RESID 81 (V): N 125.720 125.720 125.493 0.227 RESID 81 (V): C 174.580 174.580 173.597 0.983 RESID 81 (V): CA 60.660 60.660 62.094 -1.434 RESID 81 (V): CB 34.860 34.860 34.904 -0.044 RESID 81 (V): H 8.900 8.900 8.198 0.702 RESID 82 (E): N 129.500 129.500 128.085 1.415 RESID 82 (E): C 175.200 175.200 175.386 -0.186 RESID 82 (E): CA 53.900 53.900 54.784 -0.884 RESID 82 (E): CB 30.870 30.870 32.475 -1.605 RESID 82 (E): H 9.270 9.270 8.216 1.054 RESID 83 (G): N 114.070 114.070 113.058 1.012 RESID 83 (G): C 171.310 171.310 172.320 -1.010 RESID 83 (G): CA 44.950 44.950 45.102 -0.152 RESID 83 (G): H 8.450 8.450 7.889 0.561 RESID 84 (S): N 113.810 113.810 117.356 -3.546 RESID 84 (S): C 173.140 173.140 174.359 -1.219 RESID 84 (S): CA 57.720 57.720 57.352 0.368 RESID 84 (S): CB 64.950 64.950 64.577 0.373 RESID 84 (S): H 8.320 8.320 8.419 -0.099 RESID 85 (V): N 121.060 121.060 124.601 -3.541 RESID 85 (V): C 174.960 174.960 174.002 0.958 RESID 85 (V): CA 60.420 60.420 61.736 -1.316 RESID 85 (V): CB 34.900 34.900 35.077 -0.177 RESID 85 (V): H 8.730 8.730 7.907 0.823 RESID 86 (Y): N 129.090 129.090 124.789 4.301 RESID 86 (Y): C 174.420 174.420 174.718 -0.298 RESID 86 (Y): CA 56.460 56.460 56.141 0.319 RESID 86 (Y): CB 40.850 40.850 42.142 -1.292 RESID 86 (Y): H 9.580 9.580 9.019 0.561 RESID 87 (A): N 122.670 122.670 124.854 -2.184 RESID 87 (A): C 177.320 177.320 175.364 1.956 RESID 87 (A): CA 51.260 51.260 51.608 -0.348 RESID 87 (A): CB 22.450 22.450 21.748 0.702 RESID 87 (A): H 8.080 8.080 8.369 -0.289 RESID 88 (E): N 120.180 120.180 119.123 1.057 RESID 88 (E): C 177.310 177.310 176.052 1.258 RESID 88 (E): CA 59.190 59.190 58.430 0.760 RESID 88 (E): CB 29.650 29.650 31.127 -1.477 RESID 88 (E): H 8.640 8.640 8.305 0.335 RESID 89 (A): N 118.770 118.770 120.091 -1.321 RESID 89 (A): C 175.890 175.890 175.142 0.748 RESID 89 (A): CA 51.510 51.510 50.595 0.915 RESID 89 (A): CB 22.270 22.270 22.459 -0.189 RESID 89 (A): H 7.340 7.340 7.639 -0.299 RESID 90 (V): N 119.720 119.720 122.914 -3.194 RESID 90 (V): C 174.710 174.710 174.243 0.467 RESID 90 (V): CA 60.520 60.520 61.568 -1.048 RESID 90 (V): CB 35.990 35.990 35.173 0.817 RESID 90 (V): H 8.490 8.490 8.083 0.407 RESID 91 (E): N 128.200 128.200 128.284 -0.084 RESID 91 (E): C 175.470 175.470 175.396 0.074 RESID 91 (E): CA 54.790 54.790 54.559 0.231 RESID 91 (E): CB 32.680 32.680 31.923 0.757 RESID 91 (E): H 9.070 9.070 8.364 0.706 RESID 92 (V): N 122.080 122.080 127.841 -5.761 RESID 92 (V): C 174.490 174.490 175.311 -0.821 RESID 92 (V): CA 62.660 62.660 62.356 0.304 RESID 92 (V): CB 33.090 33.090 32.359 0.731 RESID 92 (V): H 9.450 9.450 8.281 1.169 RESID 93 (R): N 123.900 123.900 122.519 1.381 RESID 93 (R): C 176.280 176.280 175.275 1.005 RESID 93 (R): CA 56.290 56.290 55.267 1.023 RESID 93 (R): CB 30.890 30.890 31.772 -0.882 RESID 93 (R): H 9.200 9.200 8.180 1.020 RESID 94 (G): N 111.100 111.100 106.511 4.589 RESID 94 (G): C 170.710 170.710 172.273 -1.563 RESID 94 (G): CA 45.790 45.790 45.014 0.776 RESID 94 (G): H 6.250 6.250 8.020 -1.770 RESID 95 (R): N 126.190 126.190 119.797 6.393 RESID 95 (R): C 175.570 175.570 174.382 1.188 RESID 95 (R): CA 54.670 54.670 55.816 -1.146 RESID 95 (R): CB 33.920 33.920 32.769 1.151 RESID 95 (R): H 8.140 8.140 7.799 0.341 RESID 96 (V): N 124.800 124.800 123.893 0.907 RESID 96 (V): C 174.070 174.070 173.272 0.798 RESID 96 (V): CA 61.160 61.160 59.700 1.460 RESID 96 (V): CB 35.860 35.860 35.531 0.329 RESID 96 (V): H 9.430 9.430 8.892 0.538 RESID 97 (V): N 128.010 128.010 123.938 4.072 RESID 97 (V): C 176.430 176.430 174.043 2.387 RESID 97 (V): CA 61.080 61.080 59.992 1.088 RESID 97 (V): CB 33.630 33.630 33.677 -0.047 RESID 97 (V): H 9.260 9.260 8.741 0.519 RESID 98 (G): N 116.340 116.340 114.901 1.439 RESID 98 (G): C 171.770 171.770 172.071 -0.301 RESID 98 (G): CA 45.890 45.890 46.216 -0.326 RESID 98 (G): H 8.600 8.600 8.227 0.373 RESID 99 (A): N 124.110 124.110 123.639 0.471 RESID 99 (A): C 176.060 176.060 174.812 1.248 RESID 99 (A): CA 51.690 51.690 51.708 -0.018 RESID 99 (A): CB 21.700 21.700 22.070 -0.370 RESID 99 (A): H 8.110 8.110 7.678 0.432 RESID 100 (I): N 119.340 119.340 117.041 2.299 RESID 100 (I): C 174.770 174.770 173.523 1.247 RESID 100 (I): CA 60.620 60.620 59.465 1.155 RESID 100 (I): CB 42.320 42.320 41.935 0.385 RESID 100 (I): H 8.910 8.910 8.167 0.743 RESID 101 (T): N 127.010 127.010 121.654 5.356 RESID 101 (T): C 173.980 173.980 173.918 0.062 RESID 101 (T): CA 61.620 61.620 61.483 0.137 RESID 101 (T): CB 69.700 69.700 70.984 -1.284 RESID 101 (T): H 8.950 8.950 8.545 0.405 RESID 102 (S): N 119.870 119.870 121.363 -1.493 RESID 102 (S): C 174.000 174.000 173.420 0.580 RESID 102 (S): CA 56.190 56.190 57.733 -1.543 RESID 102 (S): CB 64.710 64.710 67.096 -2.386 RESID 102 (S): H 8.800 8.800 8.416 0.384 RESID 103 (K): N 124.650 124.650 121.325 3.325 RESID 103 (K): C 177.200 177.200 176.560 0.640 RESID 103 (K): CA 61.300 61.300 57.140 4.160 RESID 103 (K): CB 32.510 32.510 33.632 -1.122 RESID 103 (K): H 7.560 7.560 8.500 -0.940 RESID 104 (Q): N 115.370 115.370 117.933 -2.563 RESID 104 (Q): C 174.650 174.650 174.326 0.324 RESID 104 (Q): CA 54.860 54.860 54.344 0.516 RESID 104 (Q): CB 31.880 31.880 31.792 0.088 RESID 104 (Q): H 7.650 7.650 7.792 -0.142 RESID 105 (V): N 125.510 125.510 126.094 -0.584 RESID 105 (V): C 174.530 174.530 174.231 0.299 RESID 105 (V): CA 60.920 60.920 61.200 -0.280 RESID 105 (V): CB 35.000 35.000 34.614 0.386 RESID 105 (V): H 8.670 8.670 8.224 0.446 RESID 106 (R): CA 55.050 55.050 54.041 1.009 RESID 106 (R): CB 33.740 33.740 32.940 0.800 RESID 106 (R): H 8.560 8.560 8.672 -0.112 RESID 107 (L): N 125.820 125.820 126.684 -0.864 RESID 107 (L): C 176.190 176.190 175.510 0.680 RESID 107 (L): CA 53.570 53.570 53.040 0.530 RESID 107 (L): CB 41.130 41.130 39.572 1.558 RESID 107 (L): H 8.730 8.730 8.020 0.710 RESID 108 (Y): N 120.870 120.870 123.667 -2.797 RESID 108 (Y): C 178.880 178.880 177.225 1.655 RESID 108 (Y): CA 59.530 59.530 58.356 1.174 RESID 108 (Y): CB 39.780 39.780 40.392 -0.612 RESID 108 (Y): H 8.280 8.280 7.784 0.496 RESID 109 (G): N 112.380 112.380 110.497 1.883 RESID 109 (G): C 172.330 172.330 175.643 -3.313 RESID 109 (G): CA 47.280 47.280 45.559 1.721 RESID 109 (G): H 10.080 10.080 8.831 1.249 RESID 110 (T): N 103.280 103.280 115.743 -12.463 RESID 110 (T): C 175.370 175.370 174.980 0.390 RESID 110 (T): CA 61.220 61.220 62.099 -0.879 RESID 110 (T): CB 70.160 70.160 67.345 2.815 RESID 110 (T): H 6.910 6.910 8.570 -1.660 RESID 111 (S): N 118.040 118.040 116.899 1.141 RESID 111 (S): C 174.740 174.740 173.603 1.137 RESID 111 (S): CA 59.070 59.070 59.697 -0.627 RESID 111 (S): CB 67.870 67.870 63.979 3.891 RESID 111 (S): H 7.960 7.960 8.080 -0.120 RESID 112 (Y): N 124.220 124.220 124.678 -0.458 RESID 112 (Y): C 174.090 174.090 173.537 0.553 RESID 112 (Y): CA 57.410 57.410 57.256 0.154 RESID 112 (Y): CB 41.690 41.690 42.102 -0.413 RESID 112 (Y): H 8.720 8.720 8.051 0.669 RESID 113 (V): N 129.090 129.090 128.262 0.828 RESID 113 (V): C 173.870 173.870 173.771 0.099 RESID 113 (V): CA 61.040 61.040 60.471 0.569 RESID 113 (V): CB 34.930 34.930 34.108 0.821 RESID 113 (V): H 9.640 9.640 7.669 1.971 RESID 114 (D): N 127.460 127.460 125.839 1.621 RESID 114 (D): C 176.250 176.250 175.345 0.905 RESID 114 (D): CA 51.470 51.470 52.580 -1.110 RESID 114 (D): CB 43.220 43.220 42.944 0.276 RESID 114 (D): H 8.630 8.630 7.909 0.721 RESID 115 (G): N 113.040 113.040 111.447 1.593 RESID 115 (G): C 171.140 171.140 172.480 -1.340 RESID 115 (G): CA 45.150 45.150 44.892 0.258 RESID 115 (G): H 8.880 8.880 7.893 0.987 RESID 116 (D): N 117.450 117.450 122.787 -5.337 RESID 116 (D): C 176.850 176.850 175.106 1.744 RESID 116 (D): CA 53.360 53.360 53.430 -0.070 RESID 116 (D): CB 42.370 42.370 41.428 0.942 RESID 116 (D): H 7.390 7.390 8.049 -0.659 RESID 117 (I): N 121.440 121.440 127.208 -5.768 RESID 117 (I): C 176.780 176.780 173.498 3.282 RESID 117 (I): CA 60.720 60.720 59.506 1.214 RESID 117 (I): CB 38.630 38.630 41.008 -2.378 RESID 117 (I): H 9.200 9.200 7.954 1.246 RESID 118 (T): N 131.550 131.550 126.059 5.491 RESID 118 (T): C 173.630 173.630 173.153 0.477 RESID 118 (T): CA 62.110 62.110 60.810 1.300 RESID 118 (T): CB 67.860 67.860 70.438 -2.578 RESID 118 (T): H 9.560 9.560 8.619 0.941 RESID 119 (H): N 121.300 121.300 122.894 -1.594 RESID 119 (H): C 174.780 174.780 174.117 0.663 RESID 119 (H): CA 55.850 55.850 54.241 1.609 RESID 119 (H): CB 32.550 32.550 30.803 1.747 RESID 119 (H): H 8.290 8.290 8.324 -0.034 RESID 120 (E): N 118.130 118.130 120.105 -1.975 RESID 120 (E): C 177.120 177.120 176.861 0.259 RESID 120 (E): CA 58.780 58.780 58.343 0.437 RESID 120 (E): CB 30.300 30.300 30.925 -0.625 RESID 120 (E): H 7.710 7.710 8.674 -0.964 RESID 121 (Q): N 117.670 117.670 117.091 0.579 RESID 121 (Q): C 172.760 172.760 174.310 -1.550 RESID 121 (Q): CA 55.880 55.880 54.537 1.343 RESID 121 (Q): CB 32.580 32.580 31.189 1.391 RESID 121 (Q): H 8.950 8.950 7.757 1.193 RESID 122 (L): N 126.250 126.250 117.948 8.302 RESID 122 (L): C 173.300 173.300 175.191 -1.891 RESID 122 (L): CA 53.820 53.820 53.259 0.561 RESID 122 (L): CB 45.450 45.450 45.672 -0.222 RESID 122 (L): H 8.660 8.660 8.311 0.349 RESID 123 (A): N 126.670 126.670 125.558 1.112 RESID 123 (A): C 175.940 175.940 175.771 0.169 RESID 123 (A): CA 49.570 49.570 51.457 -1.887 RESID 123 (A): CB 22.350 22.350 21.944 0.406 RESID 123 (A): H 8.090 8.090 8.899 -0.809 RESID 124 (M): N 119.800 119.800 120.753 -0.953 RESID 124 (M): C 174.960 174.960 175.233 -0.273 RESID 124 (M): CA 54.770 54.770 52.556 2.214 RESID 124 (M): CB 37.620 37.620 32.790 4.830 RESID 124 (M): H 8.810 8.810 8.483 0.327 RESID 125 (E): N 125.500 125.500 122.856 2.644 RESID 125 (E): C 175.410 175.410 175.754 -0.344 RESID 125 (E): CA 54.670 54.670 53.927 0.743 RESID 125 (E): CB 31.510 31.510 31.569 -0.059 RESID 125 (E): H 8.760 8.760 8.281 0.479 RESID 126 (T): N 118.440 118.440 114.714 3.726 RESID 126 (T): C 174.300 174.300 175.507 -1.207 RESID 126 (T): CA 65.870 65.870 64.697 1.173 RESID 126 (T): CB 69.050 69.050 69.297 -0.247 RESID 127 (G): N 116.970 116.970 113.095 3.875 RESID 127 (G): C 175.320 175.320 173.021 2.299 RESID 127 (G): CA 45.000 45.000 45.461 -0.461 RESID 128 (A): N 124.190 124.190 123.257 0.933 RESID 128 (A): C 177.670 177.670 176.093 1.577 RESID 128 (A): CA 53.640 53.640 51.227 2.413 RESID 128 (A): CB 19.750 19.750 19.938 -0.188 RESID 128 (A): H 7.930 7.930 7.251 0.679 RESID 129 (F): N 127.300 127.300 126.465 0.835 RESID 129 (F): C 173.400 173.400 173.605 -0.205 RESID 129 (F): CA 56.890 56.890 56.939 -0.049 RESID 129 (F): CB 40.520 40.520 41.737 -1.217 RESID 129 (F): H 8.550 8.550 8.762 -0.212 RESID 130 (F): N 131.220 131.220 120.632 10.588 RESID 130 (F): C 173.550 173.550 174.548 -0.998 RESID 130 (F): CA 53.370 53.370 55.663 -2.292 RESID 130 (F): CB 40.460 40.460 40.800 -0.340 RESID 130 (F): H 8.860 8.860 7.813 1.047 RESID 131 (Q): N 130.230 130.230 123.599 6.631 RESID 131 (Q): C 173.350 173.350 175.131 -1.781 RESID 131 (Q): CA 53.420 53.420 54.809 -1.389 RESID 131 (Q): CB 33.000 33.000 29.746 3.254 RESID 131 (Q): H 8.840 8.840 8.295 0.545 RESID 132 (G): N 112.460 112.460 108.454 4.006 RESID 132 (G): C 172.750 172.750 172.985 -0.235 RESID 132 (G): CA 44.470 44.470 45.118 -0.648 RESID 133 (R): N 119.950 119.950 120.738 -0.788 RESID 133 (R): C 173.910 173.910 175.966 -2.056 RESID 133 (R): CA 55.870 55.870 55.508 0.362 RESID 133 (R): CB 32.190 32.190 30.242 1.948 RESID 133 (R): H 8.470 8.470 8.169 0.301 RESID 134 (S): N 119.120 119.120 120.030 -0.910 RESID 134 (S): C 174.260 174.260 174.007 0.253 RESID 134 (S): CA 57.140 57.140 57.532 -0.392 RESID 134 (S): CB 63.450 63.450 63.970 -0.520 RESID 134 (S): H 8.680 8.680 8.604 0.076 RESID 135 (L): N 127.740 127.740 128.452 -0.712 RESID 135 (L): C 174.990 174.990 175.344 -0.354 RESID 135 (L): CA 53.220 53.220 54.115 -0.895 RESID 135 (L): CB 45.180 45.180 42.181 2.999 RESID 135 (L): H 8.560 8.560 8.208 0.352 RESID 136 (K): N 118.190 118.190 122.451 -4.261 RESID 136 (K): C 178.030 178.030 176.021 2.009 RESID 136 (K): CA 52.060 52.060 54.462 -2.402 RESID 136 (K): CB 32.010 32.010 33.450 -1.440 RESID 136 (K): H 8.180 8.180 8.167 0.013 RESID 137 (F): N 121.570 121.570 124.824 -3.254 RESID 137 (F): C 176.370 176.370 175.208 1.162 RESID 137 (F): CA 58.940 58.940 57.773 1.167 RESID 137 (F): CB 39.730 39.730 39.450 0.280 RESID 137 (F): H 7.800 7.800 8.214 -0.414 RESID 138 (Q): N 123.070 123.070 121.517 1.553 RESID 138 (Q): H 8.560 8.560 8.832 -0.272 N HA C CA CB H RESID 39 (A): 9.869 ----- 0.853 1.639 -0.610 0.545 RESID 40 (S): -3.090 ----- 0.428 2.937 1.201 -0.325 RESID 41 (L): 1.387 ----- -0.972 0.229 2.290 1.048 RESID 42 (L): -1.959 ----- -1.489 -0.929 -2.323 0.422 RESID 43 (S): 3.434 ----- -2.458 0.787 0.394 0.586 RESID 44 (A): -2.774 ----- -1.705 -0.275 -0.239 0.189 RESID 45 (D): -4.326 ----- 1.210 0.079 1.491 -0.512 RESID 46 (L): 1.670 ----- 0.725 0.448 2.346 0.503 RESID 47 (T): 1.404 ----- 0.123 0.916 1.958 0.571 RESID 48 (I): -0.343 ----- -0.786 0.272 0.480 1.173 RESID 49 (E): 3.792 ----- -1.386 -0.673 0.614 0.135 RESID 50 (G): 3.461 ----- -4.323 -0.975 ----- -0.487 RESID 51 (G): -9.018 ----- 0.399 -0.465 ----- -0.364 RESID 52 (V): 4.569 ----- 0.705 0.922 2.094 1.133 RESID 53 (T): 6.648 ----- -0.671 -0.175 1.475 1.038 RESID 54 (G): -0.088 ----- 0.389 0.858 ----- 0.950 RESID 55 (E): -2.138 ----- 2.598 0.132 0.618 0.128 RESID 56 (G): -0.953 ----- 0.727 -0.365 ----- 0.420 RESID 57 (E): 0.507 ----- 1.291 -0.430 0.838 0.678 RESID 58 (L): -3.302 ----- -1.050 -0.097 2.473 0.310 RESID 59 (Q): -0.523 ----- 0.384 -0.410 0.140 0.287 RESID 60 (I): -1.609 ----- 1.377 1.750 -0.614 0.932 RESID 61 (D): 0.377 ----- 1.563 0.355 1.234 0.975 RESID 62 (G): 3.394 ----- -1.557 0.941 ----- -1.125 RESID 63 (V): 2.590 ----- 1.329 -0.420 2.617 0.197 RESID 64 (V): -3.470 ----- 0.383 1.685 1.533 0.859 RESID 65 (K): 0.631 ----- -1.001 -0.189 -2.929 1.182 RESID 66 (G): 2.463 ----- -1.963 -0.274 ----- 0.069 RESID 67 (D): -9.467 ----- 2.029 0.214 -0.990 -0.882 RESID 68 (V): -0.860 ----- 0.404 0.297 1.587 0.872 RESID 69 (R): 1.953 ----- 0.945 0.305 -1.151 0.604 RESID 70 (V): -10.101 ----- 1.167 -1.493 0.180 0.564 RESID 71 (G): -1.362 ----- 1.273 1.226 ----- -0.630 RESID 72 (R): 0.422 ----- 0.116 0.264 -0.056 -0.057 RESID 73 (L): -4.115 ----- 0.326 -1.126 1.822 -0.238 RESID 74 (T): -1.985 ----- 0.095 -0.373 0.724 -0.001 RESID 75 (V): -0.043 ----- 0.004 -0.577 2.841 0.393 RESID 76 (G): 0.633 ----- -0.256 -0.328 ----- -0.166 RESID 77 (E): 2.610 ----- 0.334 2.422 0.055 1.014 RESID 78 (T): -8.194 ----- -0.483 -2.474 1.197 -0.031 RESID 79 (G): 2.351 ----- -0.220 -0.914 ----- -0.149 RESID 80 (H): 5.568 ----- 0.047 -0.878 3.675 1.195 RESID 81 (V): 0.227 ----- 0.983 -1.434 -0.044 0.702 RESID 82 (E): 1.415 ----- -0.186 -0.884 -1.605 1.054 RESID 83 (G): 1.012 ----- -1.010 -0.152 ----- 0.561 RESID 84 (S): -3.546 ----- -1.219 0.368 0.373 -0.099 RESID 85 (V): -3.541 ----- 0.958 -1.316 -0.177 0.823 RESID 86 (Y): 4.301 ----- -0.298 0.319 -1.292 0.561 RESID 87 (A): -2.184 ----- 1.956 -0.348 0.702 -0.289 RESID 88 (E): 1.057 ----- 1.258 0.760 -1.477 0.335 RESID 89 (A): -1.321 ----- 0.748 0.915 -0.189 -0.299 RESID 90 (V): -3.194 ----- 0.467 -1.048 0.817 0.407 RESID 91 (E): -0.084 ----- 0.074 0.231 0.757 0.706 RESID 92 (V): -5.761 ----- -0.821 0.304 0.731 1.169 RESID 93 (R): 1.381 ----- 1.005 1.023 -0.882 1.020 RESID 94 (G): 4.589 ----- -1.563 0.776 ----- -1.770 RESID 95 (R): 6.393 ----- 1.188 -1.146 1.151 0.341 RESID 96 (V): 0.907 ----- 0.798 1.460 0.329 0.538 RESID 97 (V): 4.072 ----- 2.387 1.088 -0.047 0.519 RESID 98 (G): 1.439 ----- -0.301 -0.326 ----- 0.373 RESID 99 (A): 0.471 ----- 1.248 -0.018 -0.370 0.432 RESID 100 (I): 2.299 ----- 1.247 1.155 0.385 0.743 RESID 101 (T): 5.356 ----- 0.062 0.137 -1.284 0.405 RESID 102 (S): -1.493 ----- 0.580 -1.543 -2.386 0.384 RESID 103 (K): 3.325 ----- 0.640 4.160 -1.122 -0.940 RESID 104 (Q): -2.563 ----- 0.324 0.516 0.088 -0.142 RESID 105 (V): -0.584 ----- 0.299 -0.280 0.386 0.446 RESID 106 (R): ----- ----- ----- 1.009 0.800 -0.112 RESID 107 (L): -0.864 ----- 0.680 0.530 1.558 0.710 RESID 108 (Y): -2.797 ----- 1.655 1.174 -0.612 0.496 RESID 109 (G): 1.883 ----- -3.313 1.721 ----- 1.249 RESID 110 (T): -12.463 ----- 0.390 -0.879 2.815 -1.660 RESID 111 (S): 1.141 ----- 1.137 -0.627 3.891 -0.120 RESID 112 (Y): -0.458 ----- 0.553 0.154 -0.413 0.669 RESID 113 (V): 0.828 ----- 0.099 0.569 0.821 1.971 RESID 114 (D): 1.621 ----- 0.905 -1.110 0.276 0.721 RESID 115 (G): 1.593 ----- -1.340 0.258 ----- 0.987 RESID 116 (D): -5.337 ----- 1.744 -0.070 0.942 -0.659 RESID 117 (I): -5.768 ----- 3.282 1.214 -2.378 1.246 RESID 118 (T): 5.491 ----- 0.477 1.300 -2.578 0.941 RESID 119 (H): -1.594 ----- 0.663 1.609 1.747 -0.034 RESID 120 (E): -1.975 ----- 0.259 0.437 -0.625 -0.964 RESID 121 (Q): 0.579 ----- -1.550 1.343 1.391 1.193 RESID 122 (L): 8.302 ----- -1.891 0.561 -0.222 0.349 RESID 123 (A): 1.112 ----- 0.169 -1.887 0.406 -0.809 RESID 124 (M): -0.953 ----- -0.273 2.214 4.830 0.327 RESID 125 (E): 2.644 ----- -0.344 0.743 -0.059 0.479 RESID 126 (T): 3.726 ----- -1.207 1.173 -0.247 ----- RESID 127 (G): 3.875 ----- 2.299 -0.461 ----- ----- RESID 128 (A): 0.933 ----- 1.577 2.413 -0.188 0.679 RESID 129 (F): 0.835 ----- -0.205 -0.049 -1.217 -0.212 RESID 130 (F): 10.588 ----- -0.998 -2.292 -0.340 1.047 RESID 131 (Q): 6.631 ----- -1.781 -1.389 3.254 0.545 RESID 132 (G): 4.006 ----- -0.235 -0.648 ----- ----- RESID 133 (R): -0.788 ----- -2.056 0.362 1.948 0.301 RESID 134 (S): -0.910 ----- 0.253 -0.392 -0.520 0.076 RESID 135 (L): -0.712 ----- -0.354 -0.895 2.999 0.352 RESID 136 (K): -4.261 ----- 2.009 -2.402 -1.440 0.013 RESID 137 (F): -3.254 ----- 1.162 1.167 0.280 -0.414 RESID 138 (Q): 1.553 ----- ----- ----- ----- -0.272 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 99 Average Difference: -0.194 +/- 3.956 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 99 Average Difference: -0.157 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 99 Average Difference: -0.166 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 83 Average Difference: -0.469 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 97 Average Difference: -0.320 +/- 0.657 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.458 1.442 RESID 39 (A): N 130.020 130.020 129.176 0.844 RESID 39 (A): C 177.440 177.440 176.698 0.742 RESID 39 (A): CA 52.380 52.380 51.133 1.247 RESID 39 (A): CB 19.820 19.820 21.837 -2.018 RESID 39 (A): H 8.200 8.200 8.280 -0.080 RESID 40 (S): N 115.080 115.080 119.096 -4.016 RESID 40 (S): C 173.460 173.460 172.985 0.475 RESID 40 (S): CA 60.040 60.040 57.247 2.793 RESID 40 (S): CB 66.420 66.420 65.234 1.185 RESID 40 (S): H 7.970 7.970 8.338 -0.368 RESID 41 (L): N 127.860 127.860 125.723 2.137 RESID 41 (L): C 174.130 174.130 175.563 -1.433 RESID 41 (L): CA 54.660 54.660 53.811 0.849 RESID 41 (L): CB 46.300 46.300 42.863 3.437 RESID 41 (L): H 9.490 9.490 8.626 0.864 RESID 42 (L): N 126.730 126.730 128.503 -1.773 RESID 42 (L): C 175.120 175.120 176.179 -1.059 RESID 42 (L): CA 52.710 52.710 53.373 -0.663 RESID 42 (L): CB 41.460 41.460 41.391 0.069 RESID 42 (L): H 8.640 8.640 9.009 -0.369 RESID 43 (S): N 123.530 123.530 120.095 3.435 RESID 43 (S): C 172.810 172.810 174.743 -1.933 RESID 43 (S): CA 58.990 58.990 59.852 -0.862 RESID 43 (S): CB 64.200 64.200 63.940 0.260 RESID 43 (S): H 9.060 9.060 8.665 0.395 RESID 44 (A): N 119.250 119.250 121.684 -2.434 RESID 44 (A): C 177.720 177.720 177.677 0.043 RESID 44 (A): CA 54.000 54.000 53.983 0.017 RESID 44 (A): CB 18.730 18.730 18.880 -0.150 RESID 44 (A): H 8.490 8.490 8.620 -0.130 RESID 45 (D): N 114.450 114.450 117.271 -2.821 RESID 45 (D): C 175.800 175.800 175.240 0.560 RESID 45 (D): CA 53.980 53.980 54.781 -0.801 RESID 45 (D): CB 41.680 41.680 39.696 1.984 RESID 45 (D): H 8.080 8.080 8.392 -0.312 RESID 46 (L): N 122.200 122.200 120.955 1.245 RESID 46 (L): C 176.290 176.290 175.733 0.557 RESID 46 (L): CA 54.620 54.620 54.349 0.271 RESID 46 (L): CB 45.960 45.960 43.606 2.354 RESID 46 (L): H 7.860 7.860 7.253 0.607 RESID 47 (T): N 119.850 119.850 114.011 5.839 RESID 47 (T): C 174.140 174.140 174.157 -0.017 RESID 47 (T): CA 61.650 61.650 60.018 1.632 RESID 47 (T): CB 71.210 71.210 70.765 0.445 RESID 47 (T): H 9.000 9.000 8.301 0.699 RESID 48 (I): N 128.090 128.090 126.214 1.876 RESID 48 (I): C 174.810 174.810 175.492 -0.682 RESID 48 (I): CA 59.150 59.150 59.955 -0.805 RESID 48 (I): CB 40.110 40.110 38.018 2.092 RESID 48 (I): H 9.330 9.330 8.325 1.005 RESID 49 (E): N 129.080 129.080 124.549 4.531 RESID 49 (E): C 175.160 175.160 177.317 -2.157 RESID 49 (E): CA 54.500 54.500 55.489 -0.989 RESID 49 (E): CB 30.360 30.360 33.303 -2.943 RESID 49 (E): H 8.830 8.830 8.521 0.309 RESID 50 (G): N 114.250 114.250 114.672 -0.422 RESID 50 (G): C 170.510 170.510 173.792 -3.282 RESID 50 (G): CA 45.060 45.060 45.490 -0.430 RESID 50 (G): H 8.320 8.320 8.819 -0.499 RESID 51 (G): N 102.740 102.740 109.115 -6.375 RESID 51 (G): C 174.230 174.230 172.912 1.318 RESID 51 (G): CA 44.880 44.880 45.092 -0.211 RESID 51 (G): H 8.000 8.000 7.784 0.216 RESID 52 (V): N 122.770 122.770 118.823 3.947 RESID 52 (V): C 175.290 175.290 175.186 0.104 RESID 52 (V): CA 61.170 61.170 59.736 1.435 RESID 52 (V): CB 34.950 34.950 34.725 0.225 RESID 52 (V): H 8.550 8.550 7.906 0.644 RESID 53 (T): N 121.860 121.860 115.625 6.235 RESID 53 (T): C 173.790 173.790 174.733 -0.943 RESID 53 (T): CA 60.580 60.580 59.879 0.701 RESID 53 (T): CB 72.310 72.310 70.504 1.806 RESID 53 (T): H 9.150 9.150 8.210 0.940 RESID 54 (G): N 112.960 112.960 110.119 2.841 RESID 54 (G): C 172.530 172.530 172.108 0.422 RESID 54 (G): CA 45.870 45.870 45.719 0.151 RESID 54 (G): H 9.080 9.080 7.990 1.090 RESID 55 (E): N 118.200 118.200 118.230 -0.030 RESID 55 (E): C 177.350 177.350 174.773 2.577 RESID 55 (E): CA 56.100 56.100 55.734 0.366 RESID 55 (E): CB 31.140 31.140 31.974 -0.834 RESID 55 (E): H 8.790 8.790 8.364 0.426 RESID 56 (G): N 109.740 109.740 109.509 0.231 RESID 56 (G): C 173.400 173.400 173.192 0.208 RESID 56 (G): CA 44.690 44.690 44.592 0.098 RESID 56 (G): H 8.580 8.580 8.462 0.118 RESID 57 (E): N 122.180 122.180 121.809 0.371 RESID 57 (E): C 175.970 175.970 174.794 1.176 RESID 57 (E): CA 55.100 55.100 55.853 -0.753 RESID 57 (E): CB 31.770 31.770 31.309 0.461 RESID 57 (E): H 8.810 8.810 8.220 0.590 RESID 58 (L): N 126.040 126.040 128.783 -2.743 RESID 58 (L): C 173.100 173.100 174.191 -1.091 RESID 58 (L): CA 53.680 53.680 53.747 -0.067 RESID 58 (L): CB 46.440 46.440 44.287 2.153 RESID 58 (L): H 8.720 8.720 8.669 0.051 RESID 59 (Q): N 127.940 127.940 128.544 -0.604 RESID 59 (Q): C 174.540 174.540 174.144 0.396 RESID 59 (Q): CA 53.840 53.840 54.313 -0.473 RESID 59 (Q): CB 29.790 29.790 29.765 0.025 RESID 59 (Q): H 8.400 8.400 8.342 0.058 RESID 60 (I): N 124.610 124.610 127.046 -2.436 RESID 60 (I): C 174.340 174.340 173.089 1.251 RESID 60 (I): CA 61.330 61.330 58.871 2.459 RESID 60 (I): CB 40.750 40.750 42.098 -1.348 RESID 60 (I): H 9.100 9.100 8.345 0.755 RESID 61 (D): N 127.350 127.350 125.682 1.668 RESID 61 (D): C 176.210 176.210 174.624 1.586 RESID 61 (D): CA 53.900 53.900 52.705 1.195 RESID 61 (D): CB 42.480 42.480 41.078 1.402 RESID 61 (D): H 9.070 9.070 8.253 0.817 RESID 62 (G): N 110.340 110.340 106.896 3.444 RESID 62 (G): C 170.870 170.870 172.555 -1.685 RESID 62 (G): CA 45.490 45.490 44.131 1.359 RESID 62 (G): H 6.590 6.590 7.678 -1.088 RESID 63 (V): N 122.570 122.570 119.527 3.043 RESID 63 (V): C 176.030 176.030 175.009 1.021 RESID 63 (V): CA 61.010 61.010 61.881 -0.871 RESID 63 (V): CB 34.850 34.850 32.542 2.308 RESID 63 (V): H 8.070 8.070 7.751 0.319 RESID 64 (V): N 125.470 125.470 129.785 -4.315 RESID 64 (V): C 174.410 174.410 173.969 0.441 RESID 64 (V): CA 61.220 61.220 61.569 -0.349 RESID 64 (V): CB 35.690 35.690 32.273 3.417 RESID 64 (V): H 9.010 9.010 8.357 0.653 RESID 65 (K): N 129.120 129.120 129.009 0.111 RESID 65 (K): C 175.120 175.120 175.427 -0.307 RESID 65 (K): CA 54.310 54.310 54.760 -0.450 RESID 65 (K): CB 32.440 32.440 34.495 -2.055 RESID 65 (K): H 9.150 9.150 8.098 1.052 RESID 66 (G): N 115.020 115.020 112.935 2.085 RESID 66 (G): C 170.210 170.210 172.517 -2.307 RESID 66 (G): CA 44.480 44.480 44.720 -0.240 RESID 66 (G): H 8.300 8.300 8.030 0.270 RESID 67 (D): N 115.420 115.420 122.802 -7.382 RESID 67 (D): C 176.920 176.920 175.800 1.120 RESID 67 (D): CA 53.330 53.330 53.867 -0.537 RESID 67 (D): CB 41.950 41.950 41.752 0.198 RESID 67 (D): H 7.690 7.690 8.297 -0.607 RESID 68 (V): N 122.440 122.440 125.777 -3.337 RESID 68 (V): C 174.450 174.450 174.376 0.074 RESID 68 (V): CA 60.970 60.970 61.062 -0.092 RESID 68 (V): CB 35.240 35.240 34.228 1.012 RESID 68 (V): H 8.930 8.930 8.044 0.886 RESID 69 (R): N 130.610 130.610 127.355 3.255 RESID 69 (R): C 175.150 175.150 174.204 0.946 RESID 69 (R): CA 54.820 54.820 54.196 0.624 RESID 69 (R): CB 32.000 32.000 33.504 -1.504 RESID 69 (R): H 9.110 9.110 8.398 0.712 RESID 70 (V): N 114.530 114.530 123.500 -8.970 RESID 70 (V): C 175.440 175.440 174.288 1.152 RESID 70 (V): CA 58.400 58.400 60.147 -1.747 RESID 70 (V): CB 35.370 35.370 35.038 0.331 RESID 70 (V): H 8.290 8.290 7.736 0.554 RESID 71 (G): N 108.150 108.150 109.840 -1.690 RESID 71 (G): C 174.710 174.710 173.916 0.794 RESID 71 (G): CA 47.900 47.900 46.637 1.263 RESID 71 (G): H 8.110 8.110 8.681 -0.571 RESID 72 (R): N 120.660 120.660 120.127 0.533 RESID 72 (R): C 173.620 173.620 174.261 -0.641 RESID 72 (R): CA 55.320 55.320 54.504 0.816 RESID 72 (R): CB 33.780 33.780 32.296 1.484 RESID 72 (R): H 7.690 7.690 8.076 -0.386 RESID 73 (L): N 125.710 125.710 128.577 -2.867 RESID 73 (L): C 175.230 175.230 175.070 0.160 RESID 73 (L): CA 52.550 52.550 53.716 -1.166 RESID 73 (L): CB 46.530 46.530 44.807 1.723 RESID 73 (L): H 8.570 8.570 8.877 -0.307 RESID 74 (T): N 123.150 123.150 120.146 3.004 RESID 74 (T): C 173.670 173.670 174.266 -0.596 RESID 74 (T): CA 61.480 61.480 60.059 1.421 RESID 74 (T): CB 70.710 70.710 69.780 0.930 RESID 74 (T): H 8.860 8.860 8.755 0.105 RESID 75 (V): N 127.890 127.890 126.912 0.978 RESID 75 (V): C 176.800 176.800 176.824 -0.024 RESID 75 (V): CA 61.130 61.130 62.751 -1.621 RESID 75 (V): CB 32.840 32.840 30.718 2.122 RESID 75 (V): H 8.910 8.910 7.982 0.928 RESID 76 (G): N 116.590 116.590 114.731 1.859 RESID 76 (G): C 174.060 174.060 174.549 -0.489 RESID 76 (G): CA 45.230 45.230 45.398 -0.168 RESID 76 (G): H 8.980 8.980 8.732 0.248 RESID 77 (E): N 121.140 121.140 117.925 3.215 RESID 77 (E): C 178.620 178.620 178.572 0.048 RESID 77 (E): CA 60.500 60.500 58.960 1.540 RESID 77 (E): CB 30.120 30.120 29.395 0.725 RESID 77 (E): H 9.260 9.260 8.702 0.558 RESID 78 (T): N 105.330 105.330 110.716 -5.386 RESID 78 (T): C 174.990 174.990 175.749 -0.759 RESID 78 (T): CA 62.040 62.040 63.349 -1.309 RESID 78 (T): CB 69.880 69.880 68.709 1.171 RESID 78 (T): H 8.010 8.010 7.927 0.083 RESID 79 (G): N 111.420 111.420 111.003 0.417 RESID 79 (G): C 174.270 174.270 174.049 0.221 RESID 79 (G): CA 45.250 45.250 45.896 -0.646 RESID 79 (G): H 8.240 8.240 8.457 -0.217 RESID 80 (H): N 123.970 123.970 118.374 5.596 RESID 80 (H): C 173.800 173.800 173.825 -0.025 RESID 80 (H): CA 54.860 54.860 56.016 -1.156 RESID 80 (H): CB 35.070 35.070 31.391 3.679 RESID 80 (H): H 8.860 8.860 7.629 1.231 RESID 81 (V): N 125.720 125.720 125.524 0.196 RESID 81 (V): C 174.580 174.580 173.476 1.104 RESID 81 (V): CA 60.660 60.660 62.286 -1.626 RESID 81 (V): CB 34.860 34.860 34.922 -0.062 RESID 81 (V): H 8.900 8.900 8.318 0.582 RESID 82 (E): N 129.500 129.500 128.117 1.383 RESID 82 (E): C 175.200 175.200 175.329 -0.129 RESID 82 (E): CA 53.900 53.900 54.718 -0.818 RESID 82 (E): CB 30.870 30.870 32.577 -1.707 RESID 82 (E): H 9.270 9.270 8.763 0.507 RESID 83 (G): N 114.070 114.070 113.426 0.644 RESID 83 (G): C 171.310 171.310 172.159 -0.849 RESID 83 (G): CA 44.950 44.950 44.979 -0.029 RESID 83 (G): H 8.450 8.450 7.810 0.640 RESID 84 (S): N 113.810 113.810 117.773 -3.963 RESID 84 (S): C 173.140 173.140 173.737 -0.597 RESID 84 (S): CA 57.720 57.720 58.827 -1.107 RESID 84 (S): CB 64.950 64.950 64.224 0.726 RESID 84 (S): H 8.320 8.320 8.092 0.228 RESID 85 (V): N 121.060 121.060 123.721 -2.661 RESID 85 (V): C 174.960 174.960 173.975 0.985 RESID 85 (V): CA 60.420 60.420 61.132 -0.712 RESID 85 (V): CB 34.900 34.900 33.967 0.933 RESID 85 (V): H 8.730 8.730 7.896 0.834 RESID 86 (Y): N 129.090 129.090 124.870 4.220 RESID 86 (Y): C 174.420 174.420 174.246 0.174 RESID 86 (Y): CA 56.460 56.460 56.385 0.075 RESID 86 (Y): CB 40.850 40.850 42.256 -1.406 RESID 86 (Y): H 9.580 9.580 8.693 0.887 RESID 87 (A): N 122.670 122.670 125.436 -2.766 RESID 87 (A): C 177.320 177.320 175.324 1.996 RESID 87 (A): CA 51.260 51.260 51.526 -0.266 RESID 87 (A): CB 22.450 22.450 21.758 0.692 RESID 87 (A): H 8.080 8.080 8.392 -0.312 RESID 88 (E): N 120.180 120.180 118.691 1.489 RESID 88 (E): C 177.310 177.310 176.222 1.088 RESID 88 (E): CA 59.190 59.190 58.184 1.006 RESID 88 (E): CB 29.650 29.650 31.115 -1.465 RESID 88 (E): H 8.640 8.640 8.149 0.491 RESID 89 (A): N 118.770 118.770 119.959 -1.189 RESID 89 (A): C 175.890 175.890 175.133 0.757 RESID 89 (A): CA 51.510 51.510 50.656 0.854 RESID 89 (A): CB 22.270 22.270 22.689 -0.419 RESID 89 (A): H 7.340 7.340 8.081 -0.741 RESID 90 (V): N 119.720 119.720 122.937 -3.217 RESID 90 (V): C 174.710 174.710 174.478 0.232 RESID 90 (V): CA 60.520 60.520 61.971 -1.452 RESID 90 (V): CB 35.990 35.990 35.067 0.923 RESID 90 (V): H 8.490 8.490 8.098 0.392 RESID 91 (E): N 128.200 128.200 128.099 0.101 RESID 91 (E): C 175.470 175.470 175.635 -0.165 RESID 91 (E): CA 54.790 54.790 54.863 -0.073 RESID 91 (E): CB 32.680 32.680 31.762 0.918 RESID 91 (E): H 9.070 9.070 8.465 0.605 RESID 92 (V): N 122.080 122.080 125.042 -2.962 RESID 92 (V): C 174.490 174.490 175.388 -0.898 RESID 92 (V): CA 62.660 62.660 62.134 0.526 RESID 92 (V): CB 33.090 33.090 32.325 0.765 RESID 92 (V): H 9.450 9.450 8.292 1.158 RESID 93 (R): N 123.900 123.900 122.027 1.873 RESID 93 (R): C 176.280 176.280 175.278 1.002 RESID 93 (R): CA 56.290 56.290 55.300 0.990 RESID 93 (R): CB 30.890 30.890 31.825 -0.935 RESID 93 (R): H 9.200 9.200 8.223 0.977 RESID 94 (G): N 111.100 111.100 106.366 4.734 RESID 94 (G): C 170.710 170.710 172.192 -1.482 RESID 94 (G): CA 45.790 45.790 44.962 0.829 RESID 94 (G): H 6.250 6.250 7.950 -1.700 RESID 95 (R): N 126.190 126.190 119.609 6.581 RESID 95 (R): C 175.570 175.570 174.504 1.066 RESID 95 (R): CA 54.670 54.670 55.755 -1.085 RESID 95 (R): CB 33.920 33.920 32.583 1.337 RESID 95 (R): H 8.140 8.140 7.724 0.416 RESID 96 (V): N 124.800 124.800 123.002 1.798 RESID 96 (V): C 174.070 174.070 173.323 0.747 RESID 96 (V): CA 61.160 61.160 59.648 1.512 RESID 96 (V): CB 35.860 35.860 35.575 0.285 RESID 96 (V): H 9.430 9.430 8.853 0.577 RESID 97 (V): N 128.010 128.010 123.206 4.804 RESID 97 (V): C 176.430 176.430 174.146 2.284 RESID 97 (V): CA 61.080 61.080 60.119 0.961 RESID 97 (V): CB 33.630 33.630 33.337 0.293 RESID 97 (V): H 9.260 9.260 8.877 0.383 RESID 98 (G): N 116.340 116.340 115.252 1.088 RESID 98 (G): C 171.770 171.770 172.192 -0.422 RESID 98 (G): CA 45.890 45.890 46.300 -0.410 RESID 98 (G): H 8.600 8.600 7.967 0.633 RESID 99 (A): N 124.110 124.110 123.087 1.023 RESID 99 (A): C 176.060 176.060 174.527 1.533 RESID 99 (A): CA 51.690 51.690 51.184 0.506 RESID 99 (A): CB 21.700 21.700 22.619 -0.918 RESID 99 (A): H 8.110 8.110 7.808 0.302 RESID 100 (I): N 119.340 119.340 121.185 -1.845 RESID 100 (I): C 174.770 174.770 173.145 1.625 RESID 100 (I): CA 60.620 60.620 60.221 0.399 RESID 100 (I): CB 42.320 42.320 41.731 0.589 RESID 100 (I): H 8.910 8.910 8.168 0.742 RESID 101 (T): N 127.010 127.010 124.153 2.857 RESID 101 (T): C 173.980 173.980 173.666 0.314 RESID 101 (T): CA 61.620 61.620 61.215 0.405 RESID 101 (T): CB 69.700 69.700 70.885 -1.185 RESID 101 (T): H 8.950 8.950 8.121 0.829 RESID 102 (S): N 119.870 119.870 121.392 -1.522 RESID 102 (S): C 174.000 174.000 173.498 0.502 RESID 102 (S): CA 56.190 56.190 57.667 -1.477 RESID 102 (S): CB 64.710 64.710 66.770 -2.060 RESID 102 (S): H 8.800 8.800 8.290 0.510 RESID 103 (K): N 124.650 124.650 121.328 3.322 RESID 103 (K): C 177.200 177.200 176.869 0.331 RESID 103 (K): CA 61.300 61.300 57.080 4.220 RESID 103 (K): CB 32.510 32.510 33.569 -1.060 RESID 103 (K): H 7.560 7.560 8.555 -0.995 RESID 104 (Q): N 115.370 115.370 117.536 -2.166 RESID 104 (Q): C 174.650 174.650 174.020 0.630 RESID 104 (Q): CA 54.860 54.860 54.596 0.264 RESID 104 (Q): CB 31.880 31.880 32.495 -0.615 RESID 104 (Q): H 7.650 7.650 7.981 -0.331 RESID 105 (V): N 125.510 125.510 124.745 0.765 RESID 105 (V): C 174.530 174.530 174.010 0.520 RESID 105 (V): CA 60.920 60.920 61.350 -0.430 RESID 105 (V): CB 35.000 35.000 34.978 0.022 RESID 105 (V): H 8.670 8.670 8.468 0.202 RESID 106 (R): CA 55.050 55.050 54.237 0.813 RESID 106 (R): CB 33.740 33.740 33.821 -0.081 RESID 106 (R): H 8.560 8.560 9.101 -0.541 RESID 107 (L): N 125.820 125.820 125.895 -0.075 RESID 107 (L): C 176.190 176.190 175.068 1.122 RESID 107 (L): CA 53.570 53.570 54.184 -0.614 RESID 107 (L): CB 41.130 41.130 40.925 0.205 RESID 107 (L): H 8.730 8.730 8.395 0.335 RESID 108 (Y): N 120.870 120.870 123.589 -2.719 RESID 108 (Y): C 178.880 178.880 177.134 1.746 RESID 108 (Y): CA 59.530 59.530 58.621 0.909 RESID 108 (Y): CB 39.780 39.780 40.617 -0.837 RESID 108 (Y): H 8.280 8.280 7.795 0.485 RESID 109 (G): N 112.380 112.380 110.264 2.116 RESID 109 (G): C 172.330 172.330 175.657 -3.327 RESID 109 (G): CA 47.280 47.280 45.633 1.647 RESID 109 (G): H 10.080 10.080 8.796 1.284 RESID 110 (T): N 103.280 103.280 118.595 -15.315 RESID 110 (T): C 175.370 175.370 174.796 0.574 RESID 110 (T): CA 61.220 61.220 61.978 -0.758 RESID 110 (T): CB 70.160 70.160 67.163 2.997 RESID 110 (T): H 6.910 6.910 8.540 -1.630 RESID 111 (S): N 118.040 118.040 118.087 -0.047 RESID 111 (S): C 174.740 174.740 173.406 1.334 RESID 111 (S): CA 59.070 59.070 59.368 -0.298 RESID 111 (S): CB 67.870 67.870 64.064 3.806 RESID 111 (S): H 7.960 7.960 7.987 -0.027 RESID 112 (Y): N 124.220 124.220 127.891 -3.671 RESID 112 (Y): C 174.090 174.090 173.819 0.271 RESID 112 (Y): CA 57.410 57.410 56.458 0.952 RESID 112 (Y): CB 41.690 41.690 42.799 -1.109 RESID 112 (Y): H 8.720 8.720 8.237 0.483 RESID 113 (V): N 129.090 129.090 127.562 1.528 RESID 113 (V): C 173.870 173.870 173.991 -0.121 RESID 113 (V): CA 61.040 61.040 60.886 0.154 RESID 113 (V): CB 34.930 34.930 34.576 0.354 RESID 113 (V): H 9.640 9.640 7.712 1.928 RESID 114 (D): N 127.460 127.460 125.653 1.807 RESID 114 (D): C 176.250 176.250 175.496 0.754 RESID 114 (D): CA 51.470 51.470 52.420 -0.950 RESID 114 (D): CB 43.220 43.220 42.801 0.419 RESID 114 (D): H 8.630 8.630 7.928 0.702 RESID 115 (G): N 113.040 113.040 111.277 1.763 RESID 115 (G): C 171.140 171.140 172.566 -1.426 RESID 115 (G): CA 45.150 45.150 45.063 0.087 RESID 115 (G): H 8.880 8.880 7.915 0.965 RESID 116 (D): N 117.450 117.450 123.200 -5.750 RESID 116 (D): C 176.850 176.850 175.145 1.705 RESID 116 (D): CA 53.360 53.360 53.606 -0.246 RESID 116 (D): CB 42.370 42.370 41.693 0.677 RESID 116 (D): H 7.390 7.390 7.986 -0.596 RESID 117 (I): N 121.440 121.440 126.285 -4.845 RESID 117 (I): C 176.780 176.780 174.535 2.245 RESID 117 (I): CA 60.720 60.720 59.607 1.113 RESID 117 (I): CB 38.630 38.630 40.666 -2.036 RESID 117 (I): H 9.200 9.200 8.065 1.135 RESID 118 (T): N 131.550 131.550 123.634 7.916 RESID 118 (T): C 173.630 173.630 172.820 0.810 RESID 118 (T): CA 62.110 62.110 61.363 0.747 RESID 118 (T): CB 67.860 67.860 70.081 -2.220 RESID 118 (T): H 9.560 9.560 8.071 1.489 RESID 119 (H): N 121.300 121.300 122.122 -0.822 RESID 119 (H): C 174.780 174.780 174.098 0.682 RESID 119 (H): CA 55.850 55.850 54.208 1.642 RESID 119 (H): CB 32.550 32.550 32.640 -0.090 RESID 119 (H): H 8.290 8.290 8.220 0.070 RESID 120 (E): N 118.130 118.130 118.781 -0.651 RESID 120 (E): C 177.120 177.120 176.433 0.687 RESID 120 (E): CA 58.780 58.780 56.766 2.014 RESID 120 (E): CB 30.300 30.300 30.423 -0.123 RESID 120 (E): H 7.710 7.710 8.618 -0.908 RESID 121 (Q): N 117.670 117.670 118.098 -0.428 RESID 121 (Q): C 172.760 172.760 173.849 -1.089 RESID 121 (Q): CA 55.880 55.880 54.764 1.116 RESID 121 (Q): CB 32.580 32.580 31.632 0.948 RESID 121 (Q): H 8.950 8.950 7.593 1.357 RESID 122 (L): N 126.250 126.250 119.562 6.688 RESID 122 (L): C 173.300 173.300 175.720 -2.420 RESID 122 (L): CA 53.820 53.820 52.621 1.199 RESID 122 (L): CB 45.450 45.450 45.128 0.322 RESID 122 (L): H 8.660 8.660 8.262 0.398 RESID 123 (A): N 126.670 126.670 124.987 1.683 RESID 123 (A): C 175.940 175.940 175.600 0.340 RESID 123 (A): CA 49.570 49.570 51.541 -1.971 RESID 123 (A): CB 22.350 22.350 22.044 0.306 RESID 123 (A): H 8.090 8.090 8.588 -0.498 RESID 124 (M): N 119.800 119.800 122.087 -2.287 RESID 124 (M): C 174.960 174.960 175.530 -0.570 RESID 124 (M): CA 54.770 54.770 53.741 1.029 RESID 124 (M): CB 37.620 37.620 32.379 5.241 RESID 124 (M): H 8.810 8.810 8.499 0.311 RESID 125 (E): N 125.500 125.500 124.341 1.159 RESID 125 (E): C 175.410 175.410 175.795 -0.385 RESID 125 (E): CA 54.670 54.670 54.014 0.656 RESID 125 (E): CB 31.510 31.510 31.448 0.062 RESID 125 (E): H 8.760 8.760 8.096 0.664 RESID 126 (T): N 118.440 118.440 116.278 2.162 RESID 126 (T): C 174.300 174.300 175.249 -0.949 RESID 126 (T): CA 65.870 65.870 64.529 1.341 RESID 126 (T): CB 69.050 69.050 69.143 -0.093 RESID 127 (G): N 116.970 116.970 112.335 4.635 RESID 127 (G): C 175.320 175.320 173.159 2.161 RESID 127 (G): CA 45.000 45.000 45.008 -0.008 RESID 128 (A): N 124.190 124.190 123.990 0.200 RESID 128 (A): C 177.670 177.670 176.084 1.586 RESID 128 (A): CA 53.640 53.640 51.373 2.268 RESID 128 (A): CB 19.750 19.750 19.825 -0.075 RESID 128 (A): H 7.930 7.930 7.414 0.516 RESID 129 (F): N 127.300 127.300 126.470 0.830 RESID 129 (F): C 173.400 173.400 173.579 -0.179 RESID 129 (F): CA 56.890 56.890 56.920 -0.030 RESID 129 (F): CB 40.520 40.520 41.816 -1.296 RESID 129 (F): H 8.550 8.550 9.260 -0.710 RESID 130 (F): N 131.220 131.220 121.604 9.616 RESID 130 (F): C 173.550 173.550 174.390 -0.840 RESID 130 (F): CA 53.370 53.370 55.506 -2.136 RESID 130 (F): CB 40.460 40.460 40.930 -0.470 RESID 130 (F): H 8.860 8.860 7.816 1.044 RESID 131 (Q): N 130.230 130.230 125.129 5.101 RESID 131 (Q): C 173.350 173.350 174.540 -1.190 RESID 131 (Q): CA 53.420 53.420 54.574 -1.154 RESID 131 (Q): CB 33.000 33.000 29.652 3.348 RESID 131 (Q): H 8.840 8.840 8.282 0.558 RESID 132 (G): N 112.460 112.460 110.012 2.448 RESID 132 (G): C 172.750 172.750 172.609 0.141 RESID 132 (G): CA 44.470 44.470 45.101 -0.631 RESID 133 (R): N 119.950 119.950 120.719 -0.769 RESID 133 (R): C 173.910 173.910 175.725 -1.815 RESID 133 (R): CA 55.870 55.870 55.746 0.124 RESID 133 (R): CB 32.190 32.190 30.762 1.428 RESID 133 (R): H 8.470 8.470 8.159 0.311 RESID 134 (S): N 119.120 119.120 121.704 -2.584 RESID 134 (S): C 174.260 174.260 173.971 0.289 RESID 134 (S): CA 57.140 57.140 58.469 -1.329 RESID 134 (S): CB 63.450 63.450 63.884 -0.434 RESID 134 (S): H 8.680 8.680 8.682 -0.002 RESID 135 (L): N 127.740 127.740 128.232 -0.492 RESID 135 (L): C 174.990 174.990 175.735 -0.745 RESID 135 (L): CA 53.220 53.220 53.814 -0.594 RESID 135 (L): CB 45.180 45.180 42.085 3.095 RESID 135 (L): H 8.560 8.560 8.204 0.356 RESID 136 (K): N 118.190 118.190 125.339 -7.149 RESID 136 (K): C 178.030 178.030 176.811 1.219 RESID 136 (K): CA 52.060 52.060 55.533 -3.473 RESID 136 (K): CB 32.010 32.010 33.991 -1.981 RESID 136 (K): H 8.180 8.180 8.514 -0.334 RESID 137 (F): N 121.570 121.570 125.076 -3.506 RESID 137 (F): C 176.370 176.370 175.262 1.108 RESID 137 (F): CA 58.940 58.940 58.397 0.543 RESID 137 (F): CB 39.730 39.730 38.348 1.382 RESID 137 (F): H 7.800 7.800 9.113 -1.313 RESID 138 (Q): N 123.070 123.070 126.440 -3.370 RESID 138 (Q): H 8.560 8.560 8.726 -0.166 N HA C CA CB H RESID 39 (A): 0.844 ----- 0.742 1.247 -2.018 -0.080 RESID 40 (S): -4.016 ----- 0.475 2.793 1.185 -0.368 RESID 41 (L): 2.137 ----- -1.433 0.849 3.437 0.864 RESID 42 (L): -1.773 ----- -1.059 -0.663 0.069 -0.369 RESID 43 (S): 3.435 ----- -1.933 -0.862 0.260 0.395 RESID 44 (A): -2.434 ----- 0.043 0.017 -0.150 -0.130 RESID 45 (D): -2.821 ----- 0.560 -0.801 1.984 -0.312 RESID 46 (L): 1.245 ----- 0.557 0.271 2.354 0.607 RESID 47 (T): 5.839 ----- -0.017 1.632 0.445 0.699 RESID 48 (I): 1.876 ----- -0.682 -0.805 2.092 1.005 RESID 49 (E): 4.531 ----- -2.157 -0.989 -2.943 0.309 RESID 50 (G): -0.422 ----- -3.282 -0.430 ----- -0.499 RESID 51 (G): -6.375 ----- 1.318 -0.211 ----- 0.216 RESID 52 (V): 3.947 ----- 0.104 1.435 0.225 0.644 RESID 53 (T): 6.235 ----- -0.943 0.701 1.806 0.940 RESID 54 (G): 2.841 ----- 0.422 0.151 ----- 1.090 RESID 55 (E): -0.030 ----- 2.577 0.366 -0.834 0.426 RESID 56 (G): 0.231 ----- 0.208 0.098 ----- 0.118 RESID 57 (E): 0.371 ----- 1.176 -0.753 0.461 0.590 RESID 58 (L): -2.743 ----- -1.091 -0.067 2.153 0.051 RESID 59 (Q): -0.604 ----- 0.396 -0.473 0.025 0.058 RESID 60 (I): -2.436 ----- 1.251 2.459 -1.348 0.755 RESID 61 (D): 1.668 ----- 1.586 1.195 1.402 0.817 RESID 62 (G): 3.444 ----- -1.685 1.359 ----- -1.088 RESID 63 (V): 3.043 ----- 1.021 -0.871 2.308 0.319 RESID 64 (V): -4.315 ----- 0.441 -0.349 3.417 0.653 RESID 65 (K): 0.111 ----- -0.307 -0.450 -2.055 1.052 RESID 66 (G): 2.085 ----- -2.307 -0.240 ----- 0.270 RESID 67 (D): -7.382 ----- 1.120 -0.537 0.198 -0.607 RESID 68 (V): -3.337 ----- 0.074 -0.092 1.012 0.886 RESID 69 (R): 3.255 ----- 0.946 0.624 -1.504 0.712 RESID 70 (V): -8.970 ----- 1.152 -1.747 0.331 0.554 RESID 71 (G): -1.690 ----- 0.794 1.263 ----- -0.571 RESID 72 (R): 0.533 ----- -0.641 0.816 1.484 -0.386 RESID 73 (L): -2.867 ----- 0.160 -1.166 1.723 -0.307 RESID 74 (T): 3.004 ----- -0.596 1.421 0.930 0.105 RESID 75 (V): 0.978 ----- -0.024 -1.621 2.122 0.928 RESID 76 (G): 1.859 ----- -0.489 -0.168 ----- 0.248 RESID 77 (E): 3.215 ----- 0.048 1.540 0.725 0.558 RESID 78 (T): -5.386 ----- -0.759 -1.309 1.171 0.083 RESID 79 (G): 0.417 ----- 0.221 -0.646 ----- -0.217 RESID 80 (H): 5.596 ----- -0.025 -1.156 3.679 1.231 RESID 81 (V): 0.196 ----- 1.104 -1.626 -0.062 0.582 RESID 82 (E): 1.383 ----- -0.129 -0.818 -1.707 0.507 RESID 83 (G): 0.644 ----- -0.849 -0.029 ----- 0.640 RESID 84 (S): -3.963 ----- -0.597 -1.107 0.726 0.228 RESID 85 (V): -2.661 ----- 0.985 -0.712 0.933 0.834 RESID 86 (Y): 4.220 ----- 0.174 0.075 -1.406 0.887 RESID 87 (A): -2.766 ----- 1.996 -0.266 0.692 -0.312 RESID 88 (E): 1.489 ----- 1.088 1.006 -1.465 0.491 RESID 89 (A): -1.189 ----- 0.757 0.854 -0.419 -0.741 RESID 90 (V): -3.217 ----- 0.232 -1.452 0.923 0.392 RESID 91 (E): 0.101 ----- -0.165 -0.073 0.918 0.605 RESID 92 (V): -2.962 ----- -0.898 0.526 0.765 1.158 RESID 93 (R): 1.873 ----- 1.002 0.990 -0.935 0.977 RESID 94 (G): 4.734 ----- -1.482 0.829 ----- -1.700 RESID 95 (R): 6.581 ----- 1.066 -1.085 1.337 0.416 RESID 96 (V): 1.798 ----- 0.747 1.512 0.285 0.577 RESID 97 (V): 4.804 ----- 2.284 0.961 0.293 0.383 RESID 98 (G): 1.088 ----- -0.422 -0.410 ----- 0.633 RESID 99 (A): 1.023 ----- 1.533 0.506 -0.918 0.302 RESID 100 (I): -1.845 ----- 1.625 0.399 0.589 0.742 RESID 101 (T): 2.857 ----- 0.314 0.405 -1.185 0.829 RESID 102 (S): -1.522 ----- 0.502 -1.477 -2.060 0.510 RESID 103 (K): 3.322 ----- 0.331 4.220 -1.060 -0.995 RESID 104 (Q): -2.166 ----- 0.630 0.264 -0.615 -0.331 RESID 105 (V): 0.765 ----- 0.520 -0.430 0.022 0.202 RESID 106 (R): ----- ----- ----- 0.813 -0.081 -0.541 RESID 107 (L): -0.075 ----- 1.122 -0.614 0.205 0.335 RESID 108 (Y): -2.719 ----- 1.746 0.909 -0.837 0.485 RESID 109 (G): 2.116 ----- -3.327 1.647 ----- 1.284 RESID 110 (T): -15.315 ----- 0.574 -0.758 2.997 -1.630 RESID 111 (S): -0.047 ----- 1.334 -0.298 3.806 -0.027 RESID 112 (Y): -3.671 ----- 0.271 0.952 -1.109 0.483 RESID 113 (V): 1.528 ----- -0.121 0.154 0.354 1.928 RESID 114 (D): 1.807 ----- 0.754 -0.950 0.419 0.702 RESID 115 (G): 1.763 ----- -1.426 0.087 ----- 0.965 RESID 116 (D): -5.750 ----- 1.705 -0.246 0.677 -0.596 RESID 117 (I): -4.845 ----- 2.245 1.113 -2.036 1.135 RESID 118 (T): 7.916 ----- 0.810 0.747 -2.220 1.489 RESID 119 (H): -0.822 ----- 0.682 1.642 -0.090 0.070 RESID 120 (E): -0.651 ----- 0.687 2.014 -0.123 -0.908 RESID 121 (Q): -0.428 ----- -1.089 1.116 0.948 1.357 RESID 122 (L): 6.688 ----- -2.420 1.199 0.322 0.398 RESID 123 (A): 1.683 ----- 0.340 -1.971 0.306 -0.498 RESID 124 (M): -2.287 ----- -0.570 1.029 5.241 0.311 RESID 125 (E): 1.159 ----- -0.385 0.656 0.062 0.664 RESID 126 (T): 2.162 ----- -0.949 1.341 -0.093 ----- RESID 127 (G): 4.635 ----- 2.161 -0.008 ----- ----- RESID 128 (A): 0.200 ----- 1.586 2.268 -0.075 0.516 RESID 129 (F): 0.830 ----- -0.179 -0.030 -1.296 -0.710 RESID 130 (F): 9.616 ----- -0.840 -2.136 -0.470 1.044 RESID 131 (Q): 5.101 ----- -1.190 -1.154 3.348 0.558 RESID 132 (G): 2.448 ----- 0.141 -0.631 ----- ----- RESID 133 (R): -0.769 ----- -1.815 0.124 1.428 0.311 RESID 134 (S): -2.584 ----- 0.289 -1.329 -0.434 -0.002 RESID 135 (L): -0.492 ----- -0.745 -0.594 3.095 0.356 RESID 136 (K): -7.149 ----- 1.219 -3.473 -1.981 -0.334 RESID 137 (F): -3.506 ----- 1.108 0.543 1.382 -1.313 RESID 138 (Q): -3.370 ----- ----- ----- ----- -0.166 DATA CS_STAT_INFO N RMS: 3.767 ppm Count: 99 Average Difference: -0.150 +/- 3.783 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 99 Average Difference: -0.156 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 99 Average Difference: -0.112 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 83 Average Difference: -0.428 +/- 1.582 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 97 Average Difference: -0.286 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.937 -0.037 RESID 39 (A): N 130.020 130.020 120.705 9.315 RESID 39 (A): C 177.440 177.440 176.869 0.571 RESID 39 (A): CA 52.380 52.380 51.045 1.335 RESID 39 (A): CB 19.820 19.820 20.344 -0.524 RESID 39 (A): H 8.200 8.200 7.555 0.645 RESID 40 (S): N 115.080 115.080 118.685 -3.605 RESID 40 (S): C 173.460 173.460 172.953 0.507 RESID 40 (S): CA 60.040 60.040 56.523 3.517 RESID 40 (S): CB 66.420 66.420 64.879 1.541 RESID 40 (S): H 7.970 7.970 8.164 -0.194 RESID 41 (L): N 127.860 127.860 125.914 1.946 RESID 41 (L): C 174.130 174.130 176.323 -2.193 RESID 41 (L): CA 54.660 54.660 53.832 0.828 RESID 41 (L): CB 46.300 46.300 41.976 4.324 RESID 41 (L): H 9.490 9.490 8.472 1.018 RESID 42 (L): N 126.730 126.730 127.127 -0.397 RESID 42 (L): C 175.120 175.120 176.924 -1.804 RESID 42 (L): CA 52.710 52.710 53.236 -0.526 RESID 42 (L): CB 41.460 41.460 42.624 -1.164 RESID 42 (L): H 8.640 8.640 8.754 -0.114 RESID 43 (S): N 123.530 123.530 119.578 3.952 RESID 43 (S): C 172.810 172.810 174.952 -2.142 RESID 43 (S): CA 58.990 58.990 58.963 0.027 RESID 43 (S): CB 64.200 64.200 63.887 0.313 RESID 43 (S): H 9.060 9.060 8.720 0.340 RESID 44 (A): N 119.250 119.250 120.972 -1.722 RESID 44 (A): C 177.720 177.720 177.931 -0.211 RESID 44 (A): CA 54.000 54.000 53.900 0.100 RESID 44 (A): CB 18.730 18.730 19.108 -0.378 RESID 44 (A): H 8.490 8.490 8.580 -0.090 RESID 45 (D): N 114.450 114.450 117.241 -2.791 RESID 45 (D): C 175.800 175.800 174.791 1.009 RESID 45 (D): CA 53.980 53.980 54.502 -0.522 RESID 45 (D): CB 41.680 41.680 39.313 2.367 RESID 45 (D): H 8.080 8.080 8.455 -0.375 RESID 46 (L): N 122.200 122.200 121.322 0.878 RESID 46 (L): C 176.290 176.290 174.588 1.702 RESID 46 (L): CA 54.620 54.620 54.404 0.216 RESID 46 (L): CB 45.960 45.960 45.445 0.515 RESID 46 (L): H 7.860 7.860 7.419 0.441 RESID 47 (T): N 119.850 119.850 121.254 -1.404 RESID 47 (T): C 174.140 174.140 173.679 0.461 RESID 47 (T): CA 61.650 61.650 61.105 0.545 RESID 47 (T): CB 71.210 71.210 70.608 0.602 RESID 47 (T): H 9.000 9.000 8.318 0.682 RESID 48 (I): N 128.090 128.090 127.286 0.804 RESID 48 (I): C 174.810 174.810 175.357 -0.547 RESID 48 (I): CA 59.150 59.150 59.544 -0.394 RESID 48 (I): CB 40.110 40.110 38.163 1.948 RESID 48 (I): H 9.330 9.330 8.224 1.106 RESID 49 (E): N 129.080 129.080 125.336 3.744 RESID 49 (E): C 175.160 175.160 176.923 -1.763 RESID 49 (E): CA 54.500 54.500 55.643 -1.143 RESID 49 (E): CB 30.360 30.360 32.937 -2.577 RESID 49 (E): H 8.830 8.830 8.523 0.307 RESID 50 (G): N 114.250 114.250 114.042 0.208 RESID 50 (G): C 170.510 170.510 173.601 -3.091 RESID 50 (G): CA 45.060 45.060 45.182 -0.122 RESID 50 (G): H 8.320 8.320 8.788 -0.468 RESID 51 (G): N 102.740 102.740 109.086 -6.346 RESID 51 (G): C 174.230 174.230 173.167 1.063 RESID 51 (G): CA 44.880 44.880 45.406 -0.526 RESID 51 (G): H 8.000 8.000 7.912 0.088 RESID 52 (V): N 122.770 122.770 123.082 -0.312 RESID 52 (V): C 175.290 175.290 174.466 0.824 RESID 52 (V): CA 61.170 61.170 59.672 1.498 RESID 52 (V): CB 34.950 34.950 35.369 -0.419 RESID 52 (V): H 8.550 8.550 8.303 0.247 RESID 53 (T): N 121.860 121.860 120.809 1.051 RESID 53 (T): C 173.790 173.790 174.434 -0.644 RESID 53 (T): CA 60.580 60.580 59.731 0.849 RESID 53 (T): CB 72.310 72.310 69.713 2.597 RESID 53 (T): H 9.150 9.150 8.315 0.835 RESID 54 (G): N 112.960 112.960 115.369 -2.409 RESID 54 (G): C 172.530 172.530 172.734 -0.204 RESID 54 (G): CA 45.870 45.870 43.728 2.142 RESID 54 (G): H 9.080 9.080 8.853 0.227 RESID 55 (E): N 118.200 118.200 118.558 -0.358 RESID 55 (E): C 177.350 177.350 175.905 1.445 RESID 55 (E): CA 56.100 56.100 56.320 -0.220 RESID 55 (E): CB 31.140 31.140 31.530 -0.390 RESID 55 (E): H 8.790 8.790 8.428 0.362 RESID 56 (G): N 109.740 109.740 114.529 -4.789 RESID 56 (G): C 173.400 173.400 173.186 0.214 RESID 56 (G): CA 44.690 44.690 44.673 0.017 RESID 56 (G): H 8.580 8.580 8.319 0.261 RESID 57 (E): N 122.180 122.180 124.114 -1.934 RESID 57 (E): C 175.970 175.970 175.296 0.674 RESID 57 (E): CA 55.100 55.100 55.819 -0.719 RESID 57 (E): CB 31.770 31.770 30.480 1.290 RESID 57 (E): H 8.810 8.810 8.233 0.577 RESID 58 (L): N 126.040 126.040 129.467 -3.427 RESID 58 (L): C 173.100 173.100 174.206 -1.106 RESID 58 (L): CA 53.680 53.680 53.582 0.098 RESID 58 (L): CB 46.440 46.440 43.495 2.945 RESID 58 (L): H 8.720 8.720 8.693 0.027 RESID 59 (Q): N 127.940 127.940 128.724 -0.784 RESID 59 (Q): C 174.540 174.540 174.173 0.367 RESID 59 (Q): CA 53.840 53.840 54.483 -0.643 RESID 59 (Q): CB 29.790 29.790 29.279 0.511 RESID 59 (Q): H 8.400 8.400 8.609 -0.209 RESID 60 (I): N 124.610 124.610 126.697 -2.087 RESID 60 (I): C 174.340 174.340 172.936 1.404 RESID 60 (I): CA 61.330 61.330 58.858 2.472 RESID 60 (I): CB 40.750 40.750 42.282 -1.532 RESID 60 (I): H 9.100 9.100 8.271 0.829 RESID 61 (D): N 127.350 127.350 125.830 1.520 RESID 61 (D): C 176.210 176.210 174.557 1.653 RESID 61 (D): CA 53.900 53.900 52.931 0.969 RESID 61 (D): CB 42.480 42.480 41.104 1.376 RESID 61 (D): H 9.070 9.070 8.265 0.805 RESID 62 (G): N 110.340 110.340 107.226 3.114 RESID 62 (G): C 170.870 170.870 172.166 -1.296 RESID 62 (G): CA 45.490 45.490 43.891 1.599 RESID 62 (G): H 6.590 6.590 7.532 -0.942 RESID 63 (V): N 122.570 122.570 119.751 2.819 RESID 63 (V): C 176.030 176.030 174.487 1.543 RESID 63 (V): CA 61.010 61.010 60.200 0.810 RESID 63 (V): CB 34.850 34.850 33.268 1.582 RESID 63 (V): H 8.070 8.070 7.692 0.378 RESID 64 (V): N 125.470 125.470 129.899 -4.429 RESID 64 (V): C 174.410 174.410 174.307 0.103 RESID 64 (V): CA 61.220 61.220 61.240 -0.020 RESID 64 (V): CB 35.690 35.690 32.089 3.601 RESID 64 (V): H 9.010 9.010 8.220 0.790 RESID 65 (K): N 129.120 129.120 126.678 2.442 RESID 65 (K): C 175.120 175.120 176.367 -1.247 RESID 65 (K): CA 54.310 54.310 54.458 -0.148 RESID 65 (K): CB 32.440 32.440 36.135 -3.695 RESID 65 (K): H 9.150 9.150 7.946 1.204 RESID 66 (G): N 115.020 115.020 112.300 2.720 RESID 66 (G): C 170.210 170.210 172.683 -2.473 RESID 66 (G): CA 44.480 44.480 44.431 0.049 RESID 66 (G): H 8.300 8.300 8.093 0.207 RESID 67 (D): N 115.420 115.420 123.517 -8.097 RESID 67 (D): C 176.920 176.920 175.796 1.124 RESID 67 (D): CA 53.330 53.330 53.060 0.270 RESID 67 (D): CB 41.950 41.950 42.077 -0.127 RESID 67 (D): H 7.690 7.690 8.207 -0.517 RESID 68 (V): N 122.440 122.440 124.226 -1.786 RESID 68 (V): C 174.450 174.450 174.512 -0.062 RESID 68 (V): CA 60.970 60.970 60.549 0.421 RESID 68 (V): CB 35.240 35.240 32.999 2.241 RESID 68 (V): H 8.930 8.930 8.056 0.874 RESID 69 (R): N 130.610 130.610 128.625 1.985 RESID 69 (R): C 175.150 175.150 174.023 1.127 RESID 69 (R): CA 54.820 54.820 54.295 0.524 RESID 69 (R): CB 32.000 32.000 33.491 -1.491 RESID 69 (R): H 9.110 9.110 8.509 0.601 RESID 70 (V): N 114.530 114.530 124.106 -9.576 RESID 70 (V): C 175.440 175.440 174.001 1.439 RESID 70 (V): CA 58.400 58.400 60.307 -1.907 RESID 70 (V): CB 35.370 35.370 34.944 0.426 RESID 70 (V): H 8.290 8.290 7.746 0.544 RESID 71 (G): N 108.150 108.150 110.281 -2.131 RESID 71 (G): C 174.710 174.710 173.771 0.939 RESID 71 (G): CA 47.900 47.900 46.314 1.586 RESID 71 (G): H 8.110 8.110 8.607 -0.497 RESID 72 (R): N 120.660 120.660 120.952 -0.292 RESID 72 (R): C 173.620 173.620 174.241 -0.621 RESID 72 (R): CA 55.320 55.320 54.904 0.416 RESID 72 (R): CB 33.780 33.780 32.191 1.589 RESID 72 (R): H 7.690 7.690 8.093 -0.403 RESID 73 (L): N 125.710 125.710 127.194 -1.484 RESID 73 (L): C 175.230 175.230 174.543 0.687 RESID 73 (L): CA 52.550 52.550 54.020 -1.470 RESID 73 (L): CB 46.530 46.530 44.959 1.571 RESID 73 (L): H 8.570 8.570 8.201 0.369 RESID 74 (T): N 123.150 123.150 124.656 -1.506 RESID 74 (T): C 173.670 173.670 173.467 0.203 RESID 74 (T): CA 61.480 61.480 61.136 0.344 RESID 74 (T): CB 70.710 70.710 70.048 0.662 RESID 74 (T): H 8.860 8.860 8.489 0.371 RESID 75 (V): N 127.890 127.890 127.188 0.702 RESID 75 (V): C 176.800 176.800 177.063 -0.263 RESID 75 (V): CA 61.130 61.130 62.683 -1.553 RESID 75 (V): CB 32.840 32.840 30.914 1.926 RESID 75 (V): H 8.910 8.910 7.987 0.923 RESID 76 (G): N 116.590 116.590 116.963 -0.373 RESID 76 (G): C 174.060 174.060 174.326 -0.266 RESID 76 (G): CA 45.230 45.230 45.522 -0.292 RESID 76 (G): H 8.980 8.980 9.118 -0.138 RESID 77 (E): N 121.140 121.140 118.129 3.011 RESID 77 (E): C 178.620 178.620 178.434 0.186 RESID 77 (E): CA 60.500 60.500 58.326 2.174 RESID 77 (E): CB 30.120 30.120 30.002 0.118 RESID 77 (E): H 9.260 9.260 8.530 0.730 RESID 78 (T): N 105.330 105.330 109.790 -4.460 RESID 78 (T): C 174.990 174.990 175.821 -0.831 RESID 78 (T): CA 62.040 62.040 63.282 -1.242 RESID 78 (T): CB 69.880 69.880 68.560 1.320 RESID 78 (T): H 8.010 8.010 8.038 -0.028 RESID 79 (G): N 111.420 111.420 110.413 1.007 RESID 79 (G): C 174.270 174.270 174.446 -0.176 RESID 79 (G): CA 45.250 45.250 46.019 -0.769 RESID 79 (G): H 8.240 8.240 8.437 -0.197 RESID 80 (H): N 123.970 123.970 118.606 5.364 RESID 80 (H): C 173.800 173.800 174.001 -0.201 RESID 80 (H): CA 54.860 54.860 56.120 -1.260 RESID 80 (H): CB 35.070 35.070 31.141 3.929 RESID 80 (H): H 8.860 8.860 7.671 1.189 RESID 81 (V): N 125.720 125.720 125.801 -0.081 RESID 81 (V): C 174.580 174.580 173.447 1.133 RESID 81 (V): CA 60.660 60.660 61.887 -1.227 RESID 81 (V): CB 34.860 34.860 34.617 0.243 RESID 81 (V): H 8.900 8.900 8.304 0.596 RESID 82 (E): N 129.500 129.500 127.683 1.817 RESID 82 (E): C 175.200 175.200 175.443 -0.243 RESID 82 (E): CA 53.900 53.900 54.261 -0.361 RESID 82 (E): CB 30.870 30.870 32.590 -1.720 RESID 82 (E): H 9.270 9.270 8.428 0.842 RESID 83 (G): N 114.070 114.070 113.232 0.838 RESID 83 (G): C 171.310 171.310 171.928 -0.618 RESID 83 (G): CA 44.950 44.950 45.287 -0.337 RESID 83 (G): H 8.450 8.450 7.953 0.497 RESID 84 (S): N 113.810 113.810 116.306 -2.496 RESID 84 (S): C 173.140 173.140 173.275 -0.135 RESID 84 (S): CA 57.720 57.720 56.200 1.520 RESID 84 (S): CB 64.950 64.950 65.193 -0.243 RESID 84 (S): H 8.320 8.320 8.151 0.169 RESID 85 (V): N 121.060 121.060 124.144 -3.084 RESID 85 (V): C 174.960 174.960 172.957 2.003 RESID 85 (V): CA 60.420 60.420 60.196 0.224 RESID 85 (V): CB 34.900 34.900 34.988 -0.088 RESID 85 (V): H 8.730 8.730 7.924 0.806 RESID 86 (Y): N 129.090 129.090 125.465 3.625 RESID 86 (Y): C 174.420 174.420 174.265 0.155 RESID 86 (Y): CA 56.460 56.460 55.940 0.520 RESID 86 (Y): CB 40.850 40.850 41.075 -0.225 RESID 86 (Y): H 9.580 9.580 9.172 0.408 RESID 87 (A): N 122.670 122.670 125.776 -3.106 RESID 87 (A): C 177.320 177.320 175.621 1.699 RESID 87 (A): CA 51.260 51.260 50.580 0.680 RESID 87 (A): CB 22.450 22.450 22.163 0.287 RESID 87 (A): H 8.080 8.080 8.138 -0.058 RESID 88 (E): N 120.180 120.180 118.558 1.622 RESID 88 (E): C 177.310 177.310 176.119 1.191 RESID 88 (E): CA 59.190 59.190 57.056 2.134 RESID 88 (E): CB 29.650 29.650 31.075 -1.425 RESID 88 (E): H 8.640 8.640 8.372 0.268 RESID 89 (A): N 118.770 118.770 120.659 -1.889 RESID 89 (A): C 175.890 175.890 175.247 0.643 RESID 89 (A): CA 51.510 51.510 50.565 0.945 RESID 89 (A): CB 22.270 22.270 22.300 -0.030 RESID 89 (A): H 7.340 7.340 7.793 -0.453 RESID 90 (V): N 119.720 119.720 122.369 -2.649 RESID 90 (V): C 174.710 174.710 174.337 0.373 RESID 90 (V): CA 60.520 60.520 60.809 -0.290 RESID 90 (V): CB 35.990 35.990 34.851 1.139 RESID 90 (V): H 8.490 8.490 7.995 0.495 RESID 91 (E): N 128.200 128.200 126.405 1.795 RESID 91 (E): C 175.470 175.470 175.099 0.371 RESID 91 (E): CA 54.790 54.790 55.052 -0.262 RESID 91 (E): CB 32.680 32.680 32.682 -0.002 RESID 91 (E): H 9.070 9.070 8.914 0.156 RESID 92 (V): N 122.080 122.080 124.053 -1.973 RESID 92 (V): C 174.490 174.490 175.334 -0.844 RESID 92 (V): CA 62.660 62.660 61.158 1.502 RESID 92 (V): CB 33.090 33.090 32.775 0.315 RESID 92 (V): H 9.450 9.450 8.069 1.381 RESID 93 (R): N 123.900 123.900 121.297 2.603 RESID 93 (R): C 176.280 176.280 175.305 0.975 RESID 93 (R): CA 56.290 56.290 55.232 1.058 RESID 93 (R): CB 30.890 30.890 31.601 -0.711 RESID 93 (R): H 9.200 9.200 8.184 1.016 RESID 94 (G): N 111.100 111.100 106.452 4.648 RESID 94 (G): C 170.710 170.710 172.159 -1.449 RESID 94 (G): CA 45.790 45.790 44.934 0.856 RESID 94 (G): H 6.250 6.250 7.950 -1.700 RESID 95 (R): N 126.190 126.190 119.611 6.579 RESID 95 (R): C 175.570 175.570 174.358 1.212 RESID 95 (R): CA 54.670 54.670 55.661 -0.991 RESID 95 (R): CB 33.920 33.920 32.764 1.156 RESID 95 (R): H 8.140 8.140 7.717 0.423 RESID 96 (V): N 124.800 124.800 123.174 1.626 RESID 96 (V): C 174.070 174.070 173.131 0.939 RESID 96 (V): CA 61.160 61.160 60.047 1.113 RESID 96 (V): CB 35.860 35.860 35.666 0.194 RESID 96 (V): H 9.430 9.430 8.901 0.529 RESID 97 (V): N 128.010 128.010 128.425 -0.415 RESID 97 (V): C 176.430 176.430 173.817 2.613 RESID 97 (V): CA 61.080 61.080 60.433 0.647 RESID 97 (V): CB 33.630 33.630 33.518 0.112 RESID 97 (V): H 9.260 9.260 8.433 0.827 RESID 98 (G): N 116.340 116.340 116.979 -0.639 RESID 98 (G): C 171.770 171.770 172.112 -0.342 RESID 98 (G): CA 45.890 45.890 46.229 -0.339 RESID 98 (G): H 8.600 8.600 7.869 0.731 RESID 99 (A): N 124.110 124.110 123.161 0.949 RESID 99 (A): C 176.060 176.060 174.488 1.572 RESID 99 (A): CA 51.690 51.690 51.285 0.405 RESID 99 (A): CB 21.700 21.700 22.596 -0.896 RESID 99 (A): H 8.110 8.110 7.938 0.172 RESID 100 (I): N 119.340 119.340 121.058 -1.718 RESID 100 (I): C 174.770 174.770 173.443 1.327 RESID 100 (I): CA 60.620 60.620 59.843 0.777 RESID 100 (I): CB 42.320 42.320 41.818 0.502 RESID 100 (I): H 8.910 8.910 8.116 0.794 RESID 101 (T): N 127.010 127.010 124.613 2.397 RESID 101 (T): C 173.980 173.980 173.346 0.634 RESID 101 (T): CA 61.620 61.620 61.093 0.527 RESID 101 (T): CB 69.700 69.700 69.854 -0.154 RESID 101 (T): H 8.950 8.950 8.237 0.713 RESID 102 (S): N 119.870 119.870 122.046 -2.176 RESID 102 (S): C 174.000 174.000 173.786 0.214 RESID 102 (S): CA 56.190 56.190 56.969 -0.779 RESID 102 (S): CB 64.710 64.710 67.310 -2.600 RESID 102 (S): H 8.800 8.800 8.382 0.418 RESID 103 (K): N 124.650 124.650 121.821 2.829 RESID 103 (K): C 177.200 177.200 176.738 0.462 RESID 103 (K): CA 61.300 61.300 57.864 3.436 RESID 103 (K): CB 32.510 32.510 33.597 -1.087 RESID 103 (K): H 7.560 7.560 8.526 -0.966 RESID 104 (Q): N 115.370 115.370 116.006 -0.636 RESID 104 (Q): C 174.650 174.650 174.698 -0.048 RESID 104 (Q): CA 54.860 54.860 53.888 0.972 RESID 104 (Q): CB 31.880 31.880 32.163 -0.284 RESID 104 (Q): H 7.650 7.650 7.681 -0.031 RESID 105 (V): N 125.510 125.510 116.441 9.069 RESID 105 (V): C 174.530 174.530 174.284 0.246 RESID 105 (V): CA 60.920 60.920 60.052 0.868 RESID 105 (V): CB 35.000 35.000 35.645 -0.645 RESID 105 (V): H 8.670 8.670 8.540 0.130 RESID 106 (R): CA 55.050 55.050 54.553 0.497 RESID 106 (R): CB 33.740 33.740 33.052 0.688 RESID 106 (R): H 8.560 8.560 8.566 -0.006 RESID 107 (L): N 125.820 125.820 127.030 -1.210 RESID 107 (L): C 176.190 176.190 175.449 0.741 RESID 107 (L): CA 53.570 53.570 54.644 -1.074 RESID 107 (L): CB 41.130 41.130 40.723 0.407 RESID 107 (L): H 8.730 8.730 8.363 0.367 RESID 108 (Y): N 120.870 120.870 124.044 -3.174 RESID 108 (Y): C 178.880 178.880 177.155 1.725 RESID 108 (Y): CA 59.530 59.530 57.703 1.827 RESID 108 (Y): CB 39.780 39.780 40.444 -0.664 RESID 108 (Y): H 8.280 8.280 7.855 0.425 RESID 109 (G): N 112.380 112.380 109.794 2.586 RESID 109 (G): C 172.330 172.330 175.458 -3.128 RESID 109 (G): CA 47.280 47.280 45.804 1.476 RESID 109 (G): H 10.080 10.080 8.683 1.397 RESID 110 (T): N 103.280 103.280 118.574 -15.294 RESID 110 (T): C 175.370 175.370 174.547 0.823 RESID 110 (T): CA 61.220 61.220 62.780 -1.560 RESID 110 (T): CB 70.160 70.160 67.693 2.467 RESID 110 (T): H 6.910 6.910 8.535 -1.625 RESID 111 (S): N 118.040 118.040 117.767 0.273 RESID 111 (S): C 174.740 174.740 173.718 1.022 RESID 111 (S): CA 59.070 59.070 59.798 -0.728 RESID 111 (S): CB 67.870 67.870 64.057 3.813 RESID 111 (S): H 7.960 7.960 8.001 -0.041 RESID 112 (Y): N 124.220 124.220 129.057 -4.837 RESID 112 (Y): C 174.090 174.090 173.684 0.406 RESID 112 (Y): CA 57.410 57.410 56.480 0.930 RESID 112 (Y): CB 41.690 41.690 41.635 0.056 RESID 112 (Y): H 8.720 8.720 8.204 0.516 RESID 113 (V): N 129.090 129.090 128.292 0.798 RESID 113 (V): C 173.870 173.870 173.892 -0.022 RESID 113 (V): CA 61.040 61.040 60.444 0.596 RESID 113 (V): CB 34.930 34.930 33.720 1.210 RESID 113 (V): H 9.640 9.640 7.781 1.859 RESID 114 (D): N 127.460 127.460 126.148 1.312 RESID 114 (D): C 176.250 176.250 175.253 0.997 RESID 114 (D): CA 51.470 51.470 52.734 -1.264 RESID 114 (D): CB 43.220 43.220 42.998 0.223 RESID 114 (D): H 8.630 8.630 7.828 0.802 RESID 115 (G): N 113.040 113.040 111.710 1.330 RESID 115 (G): C 171.140 171.140 172.327 -1.187 RESID 115 (G): CA 45.150 45.150 44.891 0.259 RESID 115 (G): H 8.880 8.880 8.013 0.867 RESID 116 (D): N 117.450 117.450 122.710 -5.260 RESID 116 (D): C 176.850 176.850 175.774 1.076 RESID 116 (D): CA 53.360 53.360 53.797 -0.437 RESID 116 (D): CB 42.370 42.370 41.889 0.481 RESID 116 (D): H 7.390 7.390 8.014 -0.624 RESID 117 (I): N 121.440 121.440 126.427 -4.987 RESID 117 (I): C 176.780 176.780 174.931 1.849 RESID 117 (I): CA 60.720 60.720 60.108 0.612 RESID 117 (I): CB 38.630 38.630 41.085 -2.455 RESID 117 (I): H 9.200 9.200 8.131 1.069 RESID 118 (T): N 131.550 131.550 122.363 9.187 RESID 118 (T): C 173.630 173.630 172.852 0.778 RESID 118 (T): CA 62.110 62.110 61.687 0.423 RESID 118 (T): CB 67.860 67.860 69.749 -1.889 RESID 118 (T): H 9.560 9.560 8.373 1.187 RESID 119 (H): N 121.300 121.300 122.534 -1.234 RESID 119 (H): C 174.780 174.780 174.186 0.594 RESID 119 (H): CA 55.850 55.850 53.638 2.212 RESID 119 (H): CB 32.550 32.550 32.877 -0.327 RESID 119 (H): H 8.290 8.290 8.045 0.245 RESID 120 (E): N 118.130 118.130 119.162 -1.032 RESID 120 (E): C 177.120 177.120 176.866 0.254 RESID 120 (E): CA 58.780 58.780 57.032 1.748 RESID 120 (E): CB 30.300 30.300 30.773 -0.473 RESID 120 (E): H 7.710 7.710 8.393 -0.683 RESID 121 (Q): N 117.670 117.670 118.741 -1.071 RESID 121 (Q): C 172.760 172.760 173.995 -1.235 RESID 121 (Q): CA 55.880 55.880 54.807 1.073 RESID 121 (Q): CB 32.580 32.580 31.615 0.965 RESID 121 (Q): H 8.950 8.950 7.921 1.029 RESID 122 (L): N 126.250 126.250 119.447 6.803 RESID 122 (L): C 173.300 173.300 175.439 -2.139 RESID 122 (L): CA 53.820 53.820 53.272 0.548 RESID 122 (L): CB 45.450 45.450 44.599 0.851 RESID 122 (L): H 8.660 8.660 8.387 0.273 RESID 123 (A): N 126.670 126.670 127.880 -1.210 RESID 123 (A): C 175.940 175.940 176.081 -0.141 RESID 123 (A): CA 49.570 49.570 51.165 -1.595 RESID 123 (A): CB 22.350 22.350 21.406 0.944 RESID 123 (A): H 8.090 8.090 8.799 -0.709 RESID 124 (M): N 119.800 119.800 122.316 -2.516 RESID 124 (M): C 174.960 174.960 175.694 -0.734 RESID 124 (M): CA 54.770 54.770 53.753 1.017 RESID 124 (M): CB 37.620 37.620 31.966 5.654 RESID 124 (M): H 8.810 8.810 8.684 0.126 RESID 125 (E): N 125.500 125.500 125.555 -0.055 RESID 125 (E): C 175.410 175.410 175.731 -0.321 RESID 125 (E): CA 54.670 54.670 54.321 0.349 RESID 125 (E): CB 31.510 31.510 32.182 -0.672 RESID 125 (E): H 8.760 8.760 8.299 0.461 RESID 126 (T): N 118.440 118.440 119.041 -0.601 RESID 126 (T): C 174.300 174.300 174.566 -0.266 RESID 126 (T): CA 65.870 65.870 64.586 1.284 RESID 126 (T): CB 69.050 69.050 69.046 0.004 RESID 127 (G): N 116.970 116.970 111.141 5.829 RESID 127 (G): C 175.320 175.320 172.935 2.385 RESID 127 (G): CA 45.000 45.000 44.879 0.121 RESID 128 (A): N 124.190 124.190 123.379 0.811 RESID 128 (A): C 177.670 177.670 175.992 1.678 RESID 128 (A): CA 53.640 53.640 51.344 2.296 RESID 128 (A): CB 19.750 19.750 19.848 -0.098 RESID 128 (A): H 7.930 7.930 7.283 0.647 RESID 129 (F): N 127.300 127.300 126.613 0.687 RESID 129 (F): C 173.400 173.400 173.604 -0.204 RESID 129 (F): CA 56.890 56.890 56.942 -0.052 RESID 129 (F): CB 40.520 40.520 41.861 -1.341 RESID 129 (F): H 8.550 8.550 9.106 -0.556 RESID 130 (F): N 131.220 131.220 120.867 10.353 RESID 130 (F): C 173.550 173.550 174.511 -0.961 RESID 130 (F): CA 53.370 53.370 55.630 -2.260 RESID 130 (F): CB 40.460 40.460 40.750 -0.290 RESID 130 (F): H 8.860 8.860 7.996 0.864 RESID 131 (Q): N 130.230 130.230 123.670 6.560 RESID 131 (Q): C 173.350 173.350 175.000 -1.650 RESID 131 (Q): CA 53.420 53.420 54.888 -1.468 RESID 131 (Q): CB 33.000 33.000 30.171 2.829 RESID 131 (Q): H 8.840 8.840 8.370 0.470 RESID 132 (G): N 112.460 112.460 108.712 3.748 RESID 132 (G): C 172.750 172.750 172.894 -0.144 RESID 132 (G): CA 44.470 44.470 45.081 -0.611 RESID 133 (R): N 119.950 119.950 120.553 -0.603 RESID 133 (R): C 173.910 173.910 175.163 -1.253 RESID 133 (R): CA 55.870 55.870 54.751 1.119 RESID 133 (R): CB 32.190 32.190 30.341 1.849 RESID 133 (R): H 8.470 8.470 8.132 0.338 RESID 134 (S): N 119.120 119.120 119.968 -0.848 RESID 134 (S): C 174.260 174.260 174.304 -0.044 RESID 134 (S): CA 57.140 57.140 57.556 -0.416 RESID 134 (S): CB 63.450 63.450 64.166 -0.716 RESID 134 (S): H 8.680 8.680 8.576 0.104 RESID 135 (L): N 127.740 127.740 129.353 -1.613 RESID 135 (L): C 174.990 174.990 175.759 -0.769 RESID 135 (L): CA 53.220 53.220 54.069 -0.849 RESID 135 (L): CB 45.180 45.180 42.667 2.513 RESID 135 (L): H 8.560 8.560 8.474 0.086 RESID 136 (K): N 118.190 118.190 123.055 -4.865 RESID 136 (K): C 178.030 178.030 176.094 1.936 RESID 136 (K): CA 52.060 52.060 54.895 -2.835 RESID 136 (K): CB 32.010 32.010 33.159 -1.149 RESID 136 (K): H 8.180 8.180 8.366 -0.186 RESID 137 (F): N 121.570 121.570 124.945 -3.375 RESID 137 (F): C 176.370 176.370 175.940 0.430 RESID 137 (F): CA 58.940 58.940 59.547 -0.608 RESID 137 (F): CB 39.730 39.730 39.310 0.420 RESID 137 (F): H 7.800 7.800 8.590 -0.790 RESID 138 (Q): N 123.070 123.070 122.807 0.263 RESID 138 (Q): H 8.560 8.560 8.121 0.439 N HA C CA CB H RESID 39 (A): 9.315 ----- 0.571 1.335 -0.524 0.645 RESID 40 (S): -3.605 ----- 0.507 3.517 1.541 -0.194 RESID 41 (L): 1.946 ----- -2.193 0.828 4.324 1.018 RESID 42 (L): -0.397 ----- -1.804 -0.526 -1.164 -0.114 RESID 43 (S): 3.952 ----- -2.142 0.027 0.313 0.340 RESID 44 (A): -1.722 ----- -0.211 0.100 -0.378 -0.090 RESID 45 (D): -2.791 ----- 1.009 -0.522 2.367 -0.375 RESID 46 (L): 0.878 ----- 1.702 0.216 0.515 0.441 RESID 47 (T): -1.404 ----- 0.461 0.545 0.602 0.682 RESID 48 (I): 0.804 ----- -0.547 -0.394 1.948 1.106 RESID 49 (E): 3.744 ----- -1.763 -1.143 -2.577 0.307 RESID 50 (G): 0.208 ----- -3.091 -0.122 ----- -0.468 RESID 51 (G): -6.346 ----- 1.063 -0.526 ----- 0.088 RESID 52 (V): -0.312 ----- 0.824 1.498 -0.419 0.247 RESID 53 (T): 1.051 ----- -0.644 0.849 2.597 0.835 RESID 54 (G): -2.409 ----- -0.204 2.142 ----- 0.227 RESID 55 (E): -0.358 ----- 1.445 -0.220 -0.390 0.362 RESID 56 (G): -4.789 ----- 0.214 0.017 ----- 0.261 RESID 57 (E): -1.934 ----- 0.674 -0.719 1.290 0.577 RESID 58 (L): -3.427 ----- -1.106 0.098 2.945 0.027 RESID 59 (Q): -0.784 ----- 0.367 -0.643 0.511 -0.209 RESID 60 (I): -2.087 ----- 1.404 2.472 -1.532 0.829 RESID 61 (D): 1.520 ----- 1.653 0.969 1.376 0.805 RESID 62 (G): 3.114 ----- -1.296 1.599 ----- -0.942 RESID 63 (V): 2.819 ----- 1.543 0.810 1.582 0.378 RESID 64 (V): -4.429 ----- 0.103 -0.020 3.601 0.790 RESID 65 (K): 2.442 ----- -1.247 -0.148 -3.695 1.204 RESID 66 (G): 2.720 ----- -2.473 0.049 ----- 0.207 RESID 67 (D): -8.097 ----- 1.124 0.270 -0.127 -0.517 RESID 68 (V): -1.786 ----- -0.062 0.421 2.241 0.874 RESID 69 (R): 1.985 ----- 1.127 0.524 -1.491 0.601 RESID 70 (V): -9.576 ----- 1.439 -1.907 0.426 0.544 RESID 71 (G): -2.131 ----- 0.939 1.586 ----- -0.497 RESID 72 (R): -0.292 ----- -0.621 0.416 1.589 -0.403 RESID 73 (L): -1.484 ----- 0.687 -1.470 1.571 0.369 RESID 74 (T): -1.506 ----- 0.203 0.344 0.662 0.371 RESID 75 (V): 0.702 ----- -0.263 -1.553 1.926 0.923 RESID 76 (G): -0.373 ----- -0.266 -0.292 ----- -0.138 RESID 77 (E): 3.011 ----- 0.186 2.174 0.118 0.730 RESID 78 (T): -4.460 ----- -0.831 -1.242 1.320 -0.028 RESID 79 (G): 1.007 ----- -0.176 -0.769 ----- -0.197 RESID 80 (H): 5.364 ----- -0.201 -1.260 3.929 1.189 RESID 81 (V): -0.081 ----- 1.133 -1.227 0.243 0.596 RESID 82 (E): 1.817 ----- -0.243 -0.361 -1.720 0.842 RESID 83 (G): 0.838 ----- -0.618 -0.337 ----- 0.497 RESID 84 (S): -2.496 ----- -0.135 1.520 -0.243 0.169 RESID 85 (V): -3.084 ----- 2.003 0.224 -0.088 0.806 RESID 86 (Y): 3.625 ----- 0.155 0.520 -0.225 0.408 RESID 87 (A): -3.106 ----- 1.699 0.680 0.287 -0.058 RESID 88 (E): 1.622 ----- 1.191 2.134 -1.425 0.268 RESID 89 (A): -1.889 ----- 0.643 0.945 -0.030 -0.453 RESID 90 (V): -2.649 ----- 0.373 -0.290 1.139 0.495 RESID 91 (E): 1.795 ----- 0.371 -0.262 -0.002 0.156 RESID 92 (V): -1.973 ----- -0.844 1.502 0.315 1.381 RESID 93 (R): 2.603 ----- 0.975 1.058 -0.711 1.016 RESID 94 (G): 4.648 ----- -1.449 0.856 ----- -1.700 RESID 95 (R): 6.579 ----- 1.212 -0.991 1.156 0.423 RESID 96 (V): 1.626 ----- 0.939 1.113 0.194 0.529 RESID 97 (V): -0.415 ----- 2.613 0.647 0.112 0.827 RESID 98 (G): -0.639 ----- -0.342 -0.339 ----- 0.731 RESID 99 (A): 0.949 ----- 1.572 0.405 -0.896 0.172 RESID 100 (I): -1.718 ----- 1.327 0.777 0.502 0.794 RESID 101 (T): 2.397 ----- 0.634 0.527 -0.154 0.713 RESID 102 (S): -2.176 ----- 0.214 -0.779 -2.600 0.418 RESID 103 (K): 2.829 ----- 0.462 3.436 -1.087 -0.966 RESID 104 (Q): -0.636 ----- -0.048 0.972 -0.284 -0.031 RESID 105 (V): 9.069 ----- 0.246 0.868 -0.645 0.130 RESID 106 (R): ----- ----- ----- 0.497 0.688 -0.006 RESID 107 (L): -1.210 ----- 0.741 -1.074 0.407 0.367 RESID 108 (Y): -3.174 ----- 1.725 1.827 -0.664 0.425 RESID 109 (G): 2.586 ----- -3.128 1.476 ----- 1.397 RESID 110 (T): -15.294 ----- 0.823 -1.560 2.467 -1.625 RESID 111 (S): 0.273 ----- 1.022 -0.728 3.813 -0.041 RESID 112 (Y): -4.837 ----- 0.406 0.930 0.056 0.516 RESID 113 (V): 0.798 ----- -0.022 0.596 1.210 1.859 RESID 114 (D): 1.312 ----- 0.997 -1.264 0.223 0.802 RESID 115 (G): 1.330 ----- -1.187 0.259 ----- 0.867 RESID 116 (D): -5.260 ----- 1.076 -0.437 0.481 -0.624 RESID 117 (I): -4.987 ----- 1.849 0.612 -2.455 1.069 RESID 118 (T): 9.187 ----- 0.778 0.423 -1.889 1.187 RESID 119 (H): -1.234 ----- 0.594 2.212 -0.327 0.245 RESID 120 (E): -1.032 ----- 0.254 1.748 -0.473 -0.683 RESID 121 (Q): -1.071 ----- -1.235 1.073 0.965 1.029 RESID 122 (L): 6.803 ----- -2.139 0.548 0.851 0.273 RESID 123 (A): -1.210 ----- -0.141 -1.595 0.944 -0.709 RESID 124 (M): -2.516 ----- -0.734 1.017 5.654 0.126 RESID 125 (E): -0.055 ----- -0.321 0.349 -0.672 0.461 RESID 126 (T): -0.601 ----- -0.266 1.284 0.004 ----- RESID 127 (G): 5.829 ----- 2.385 0.121 ----- ----- RESID 128 (A): 0.811 ----- 1.678 2.296 -0.098 0.647 RESID 129 (F): 0.687 ----- -0.204 -0.052 -1.341 -0.556 RESID 130 (F): 10.353 ----- -0.961 -2.260 -0.290 0.864 RESID 131 (Q): 6.560 ----- -1.650 -1.468 2.829 0.470 RESID 132 (G): 3.748 ----- -0.144 -0.611 ----- ----- RESID 133 (R): -0.603 ----- -1.253 1.119 1.849 0.338 RESID 134 (S): -0.848 ----- -0.044 -0.416 -0.716 0.104 RESID 135 (L): -1.613 ----- -0.769 -0.849 2.513 0.086 RESID 136 (K): -4.865 ----- 1.936 -2.835 -1.149 -0.186 RESID 137 (F): -3.375 ----- 0.430 -0.608 0.420 -0.790 RESID 138 (Q): 0.263 ----- ----- ----- ----- 0.439 DATA CS_STAT_INFO N RMS: 3.866 ppm Count: 99 Average Difference: 0.037 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 99 Average Difference: -0.148 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 99 Average Difference: -0.258 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 83 Average Difference: -0.435 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 97 Average Difference: -0.302 +/- 0.619 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.608 0.292 RESID 39 (A): N 130.020 130.020 123.111 6.909 RESID 39 (A): C 177.440 177.440 177.092 0.348 RESID 39 (A): CA 52.380 52.380 51.100 1.280 RESID 39 (A): CB 19.820 19.820 19.704 0.116 RESID 39 (A): H 8.200 8.200 7.629 0.571 RESID 40 (S): N 115.080 115.080 120.680 -5.600 RESID 40 (S): C 173.460 173.460 173.082 0.378 RESID 40 (S): CA 60.040 60.040 56.978 3.062 RESID 40 (S): CB 66.420 66.420 64.572 1.848 RESID 40 (S): H 7.970 7.970 8.317 -0.347 RESID 41 (L): N 127.860 127.860 126.795 1.065 RESID 41 (L): C 174.130 174.130 176.920 -2.790 RESID 41 (L): CA 54.660 54.660 54.245 0.416 RESID 41 (L): CB 46.300 46.300 42.790 3.510 RESID 41 (L): H 9.490 9.490 8.728 0.762 RESID 42 (L): N 126.730 126.730 127.722 -0.992 RESID 42 (L): C 175.120 175.120 176.364 -1.244 RESID 42 (L): CA 52.710 52.710 53.657 -0.947 RESID 42 (L): CB 41.460 41.460 43.810 -2.350 RESID 42 (L): H 8.640 8.640 8.533 0.107 RESID 43 (S): N 123.530 123.530 119.808 3.722 RESID 43 (S): C 172.810 172.810 175.468 -2.658 RESID 43 (S): CA 58.990 58.990 59.406 -0.416 RESID 43 (S): CB 64.200 64.200 63.844 0.356 RESID 43 (S): H 9.060 9.060 8.922 0.138 RESID 44 (A): N 119.250 119.250 121.342 -2.092 RESID 44 (A): C 177.720 177.720 177.969 -0.249 RESID 44 (A): CA 54.000 54.000 54.059 -0.058 RESID 44 (A): CB 18.730 18.730 19.077 -0.347 RESID 44 (A): H 8.490 8.490 8.459 0.031 RESID 45 (D): N 114.450 114.450 116.010 -1.560 RESID 45 (D): C 175.800 175.800 175.393 0.407 RESID 45 (D): CA 53.980 53.980 54.335 -0.355 RESID 45 (D): CB 41.680 41.680 39.711 1.969 RESID 45 (D): H 8.080 8.080 8.356 -0.276 RESID 46 (L): N 122.200 122.200 121.589 0.611 RESID 46 (L): C 176.290 176.290 176.026 0.264 RESID 46 (L): CA 54.620 54.620 54.750 -0.130 RESID 46 (L): CB 45.960 45.960 42.493 3.467 RESID 46 (L): H 7.860 7.860 7.226 0.634 RESID 47 (T): N 119.850 119.850 117.187 2.663 RESID 47 (T): C 174.140 174.140 174.327 -0.187 RESID 47 (T): CA 61.650 61.650 60.476 1.174 RESID 47 (T): CB 71.210 71.210 70.278 0.932 RESID 47 (T): H 9.000 9.000 8.370 0.630 RESID 48 (I): N 128.090 128.090 129.167 -1.077 RESID 48 (I): C 174.810 174.810 175.113 -0.303 RESID 48 (I): CA 59.150 59.150 60.467 -1.317 RESID 48 (I): CB 40.110 40.110 39.078 1.032 RESID 48 (I): H 9.330 9.330 8.191 1.139 RESID 49 (E): N 129.080 129.080 126.070 3.010 RESID 49 (E): C 175.160 175.160 176.985 -1.825 RESID 49 (E): CA 54.500 54.500 55.717 -1.217 RESID 49 (E): CB 30.360 30.360 32.042 -1.682 RESID 49 (E): H 8.830 8.830 8.596 0.234 RESID 50 (G): N 114.250 114.250 116.047 -1.797 RESID 50 (G): C 170.510 170.510 173.585 -3.075 RESID 50 (G): CA 45.060 45.060 45.211 -0.151 RESID 50 (G): H 8.320 8.320 8.667 -0.347 RESID 51 (G): N 102.740 102.740 108.806 -6.066 RESID 51 (G): C 174.230 174.230 172.923 1.307 RESID 51 (G): CA 44.880 44.880 45.355 -0.475 RESID 51 (G): H 8.000 8.000 7.725 0.275 RESID 52 (V): N 122.770 122.770 124.844 -2.074 RESID 52 (V): C 175.290 175.290 174.712 0.578 RESID 52 (V): CA 61.170 61.170 60.032 1.138 RESID 52 (V): CB 34.950 34.950 34.090 0.860 RESID 52 (V): H 8.550 8.550 8.331 0.219 RESID 53 (T): N 121.860 121.860 119.283 2.577 RESID 53 (T): C 173.790 173.790 174.058 -0.268 RESID 53 (T): CA 60.580 60.580 60.461 0.119 RESID 53 (T): CB 72.310 72.310 70.287 2.023 RESID 53 (T): H 9.150 9.150 8.310 0.840 RESID 54 (G): N 112.960 112.960 112.654 0.306 RESID 54 (G): C 172.530 172.530 172.139 0.391 RESID 54 (G): CA 45.870 45.870 45.158 0.712 RESID 54 (G): H 9.080 9.080 8.185 0.895 RESID 55 (E): N 118.200 118.200 117.468 0.732 RESID 55 (E): C 177.350 177.350 174.273 3.077 RESID 55 (E): CA 56.100 56.100 55.817 0.283 RESID 55 (E): CB 31.140 31.140 29.654 1.486 RESID 55 (E): H 8.790 8.790 8.655 0.135 RESID 56 (G): N 109.740 109.740 108.620 1.120 RESID 56 (G): C 173.400 173.400 172.651 0.749 RESID 56 (G): CA 44.690 44.690 45.233 -0.543 RESID 56 (G): H 8.580 8.580 8.000 0.580 RESID 57 (E): N 122.180 122.180 121.198 0.982 RESID 57 (E): C 175.970 175.970 174.986 0.984 RESID 57 (E): CA 55.100 55.100 56.531 -1.431 RESID 57 (E): CB 31.770 31.770 30.160 1.610 RESID 57 (E): H 8.810 8.810 8.440 0.370 RESID 58 (L): N 126.040 126.040 129.062 -3.022 RESID 58 (L): C 173.100 173.100 174.528 -1.428 RESID 58 (L): CA 53.680 53.680 53.647 0.033 RESID 58 (L): CB 46.440 46.440 44.300 2.140 RESID 58 (L): H 8.720 8.720 8.720 0.000 RESID 59 (Q): N 127.940 127.940 128.972 -1.032 RESID 59 (Q): C 174.540 174.540 174.067 0.473 RESID 59 (Q): CA 53.840 53.840 54.250 -0.410 RESID 59 (Q): CB 29.790 29.790 29.706 0.084 RESID 59 (Q): H 8.400 8.400 8.311 0.089 RESID 60 (I): N 124.610 124.610 127.309 -2.699 RESID 60 (I): C 174.340 174.340 173.276 1.064 RESID 60 (I): CA 61.330 61.330 58.859 2.471 RESID 60 (I): CB 40.750 40.750 41.532 -0.782 RESID 60 (I): H 9.100 9.100 8.345 0.755 RESID 61 (D): N 127.350 127.350 126.052 1.298 RESID 61 (D): C 176.210 176.210 174.759 1.451 RESID 61 (D): CA 53.900 53.900 53.026 0.874 RESID 61 (D): CB 42.480 42.480 40.610 1.870 RESID 61 (D): H 9.070 9.070 8.210 0.860 RESID 62 (G): N 110.340 110.340 107.259 3.081 RESID 62 (G): C 170.870 170.870 172.422 -1.552 RESID 62 (G): CA 45.490 45.490 44.240 1.250 RESID 62 (G): H 6.590 6.590 7.631 -1.041 RESID 63 (V): N 122.570 122.570 116.489 6.081 RESID 63 (V): C 176.030 176.030 174.884 1.146 RESID 63 (V): CA 61.010 61.010 60.539 0.471 RESID 63 (V): CB 34.850 34.850 33.465 1.385 RESID 63 (V): H 8.070 8.070 7.744 0.326 RESID 64 (V): N 125.470 125.470 129.328 -3.858 RESID 64 (V): C 174.410 174.410 174.732 -0.322 RESID 64 (V): CA 61.220 61.220 61.785 -0.565 RESID 64 (V): CB 35.690 35.690 32.778 2.912 RESID 64 (V): H 9.010 9.010 8.102 0.908 RESID 65 (K): N 129.120 129.120 127.866 1.254 RESID 65 (K): C 175.120 175.120 176.180 -1.060 RESID 65 (K): CA 54.310 54.310 54.618 -0.308 RESID 65 (K): CB 32.440 32.440 35.414 -2.974 RESID 65 (K): H 9.150 9.150 7.870 1.280 RESID 66 (G): N 115.020 115.020 113.457 1.563 RESID 66 (G): C 170.210 170.210 173.006 -2.796 RESID 66 (G): CA 44.480 44.480 44.466 0.014 RESID 66 (G): H 8.300 8.300 7.993 0.307 RESID 67 (D): N 115.420 115.420 123.479 -8.059 RESID 67 (D): C 176.920 176.920 176.243 0.677 RESID 67 (D): CA 53.330 53.330 53.726 -0.396 RESID 67 (D): CB 41.950 41.950 42.714 -0.764 RESID 67 (D): H 7.690 7.690 8.214 -0.524 RESID 68 (V): N 122.440 122.440 117.920 4.520 RESID 68 (V): C 174.450 174.450 174.246 0.204 RESID 68 (V): CA 60.970 60.970 61.063 -0.093 RESID 68 (V): CB 35.240 35.240 34.053 1.187 RESID 68 (V): H 8.930 8.930 8.120 0.810 RESID 69 (R): N 130.610 130.610 127.808 2.802 RESID 69 (R): C 175.150 175.150 173.889 1.261 RESID 69 (R): CA 54.820 54.820 54.544 0.276 RESID 69 (R): CB 32.000 32.000 33.035 -1.035 RESID 69 (R): H 9.110 9.110 8.658 0.452 RESID 70 (V): N 114.530 114.530 123.635 -9.105 RESID 70 (V): C 175.440 175.440 174.177 1.263 RESID 70 (V): CA 58.400 58.400 60.946 -2.546 RESID 70 (V): CB 35.370 35.370 35.513 -0.143 RESID 70 (V): H 8.290 8.290 7.694 0.596 RESID 71 (G): N 108.150 108.150 109.555 -1.405 RESID 71 (G): C 174.710 174.710 173.341 1.369 RESID 71 (G): CA 47.900 47.900 46.444 1.456 RESID 71 (G): H 8.110 8.110 8.636 -0.526 RESID 72 (R): N 120.660 120.660 121.931 -1.271 RESID 72 (R): C 173.620 173.620 174.094 -0.474 RESID 72 (R): CA 55.320 55.320 54.651 0.669 RESID 72 (R): CB 33.780 33.780 32.564 1.216 RESID 72 (R): H 7.690 7.690 7.534 0.156 RESID 73 (L): N 125.710 125.710 129.424 -3.714 RESID 73 (L): C 175.230 175.230 174.518 0.712 RESID 73 (L): CA 52.550 52.550 53.876 -1.326 RESID 73 (L): CB 46.530 46.530 44.827 1.703 RESID 73 (L): H 8.570 8.570 8.620 -0.050 RESID 74 (T): N 123.150 123.150 123.763 -0.613 RESID 74 (T): C 173.670 173.670 173.923 -0.253 RESID 74 (T): CA 61.480 61.480 61.279 0.201 RESID 74 (T): CB 70.710 70.710 69.994 0.716 RESID 74 (T): H 8.860 8.860 8.888 -0.028 RESID 75 (V): N 127.890 127.890 128.028 -0.138 RESID 75 (V): C 176.800 176.800 176.808 -0.008 RESID 75 (V): CA 61.130 61.130 62.398 -1.268 RESID 75 (V): CB 32.840 32.840 31.252 1.589 RESID 75 (V): H 8.910 8.910 8.002 0.908 RESID 76 (G): N 116.590 116.590 115.082 1.508 RESID 76 (G): C 174.060 174.060 174.014 0.046 RESID 76 (G): CA 45.230 45.230 45.478 -0.248 RESID 76 (G): H 8.980 8.980 8.855 0.125 RESID 77 (E): N 121.140 121.140 119.370 1.770 RESID 77 (E): C 178.620 178.620 178.610 0.010 RESID 77 (E): CA 60.500 60.500 58.280 2.220 RESID 77 (E): CB 30.120 30.120 29.864 0.256 RESID 77 (E): H 9.260 9.260 8.690 0.570 RESID 78 (T): N 105.330 105.330 114.947 -9.617 RESID 78 (T): C 174.990 174.990 175.243 -0.253 RESID 78 (T): CA 62.040 62.040 63.818 -1.778 RESID 78 (T): CB 69.880 69.880 68.694 1.186 RESID 78 (T): H 8.010 8.010 8.044 -0.034 RESID 79 (G): N 111.420 111.420 108.265 3.155 RESID 79 (G): C 174.270 174.270 174.074 0.196 RESID 79 (G): CA 45.250 45.250 45.516 -0.266 RESID 79 (G): H 8.240 8.240 8.446 -0.206 RESID 80 (H): N 123.970 123.970 118.613 5.357 RESID 80 (H): C 173.800 173.800 173.964 -0.164 RESID 80 (H): CA 54.860 54.860 55.062 -0.202 RESID 80 (H): CB 35.070 35.070 31.540 3.530 RESID 80 (H): H 8.860 8.860 7.603 1.257 RESID 81 (V): N 125.720 125.720 126.221 -0.501 RESID 81 (V): C 174.580 174.580 173.543 1.037 RESID 81 (V): CA 60.660 60.660 62.278 -1.617 RESID 81 (V): CB 34.860 34.860 34.775 0.085 RESID 81 (V): H 8.900 8.900 8.291 0.609 RESID 82 (E): N 129.500 129.500 127.098 2.402 RESID 82 (E): C 175.200 175.200 175.579 -0.379 RESID 82 (E): CA 53.900 53.900 55.008 -1.108 RESID 82 (E): CB 30.870 30.870 32.815 -1.945 RESID 82 (E): H 9.270 9.270 8.731 0.539 RESID 83 (G): N 114.070 114.070 111.860 2.210 RESID 83 (G): C 171.310 171.310 171.920 -0.610 RESID 83 (G): CA 44.950 44.950 45.306 -0.356 RESID 83 (G): H 8.450 8.450 8.086 0.364 RESID 84 (S): N 113.810 113.810 117.027 -3.217 RESID 84 (S): C 173.140 173.140 173.946 -0.806 RESID 84 (S): CA 57.720 57.720 56.868 0.852 RESID 84 (S): CB 64.950 64.950 63.877 1.073 RESID 84 (S): H 8.320 8.320 8.133 0.187 RESID 85 (V): N 121.060 121.060 128.286 -7.226 RESID 85 (V): C 174.960 174.960 174.190 0.770 RESID 85 (V): CA 60.420 60.420 62.036 -1.616 RESID 85 (V): CB 34.900 34.900 33.157 1.742 RESID 85 (V): H 8.730 8.730 7.986 0.744 RESID 86 (Y): N 129.090 129.090 125.693 3.397 RESID 86 (Y): C 174.420 174.420 174.505 -0.085 RESID 86 (Y): CA 56.460 56.460 56.608 -0.148 RESID 86 (Y): CB 40.850 40.850 41.136 -0.286 RESID 86 (Y): H 9.580 9.580 8.622 0.958 RESID 87 (A): N 122.670 122.670 125.773 -3.103 RESID 87 (A): C 177.320 177.320 176.372 0.948 RESID 87 (A): CA 51.260 51.260 51.587 -0.327 RESID 87 (A): CB 22.450 22.450 21.572 0.878 RESID 87 (A): H 8.080 8.080 8.326 -0.246 RESID 88 (E): N 120.180 120.180 119.881 0.299 RESID 88 (E): C 177.310 177.310 176.330 0.980 RESID 88 (E): CA 59.190 59.190 59.031 0.159 RESID 88 (E): CB 29.650 29.650 31.007 -1.357 RESID 88 (E): H 8.640 8.640 8.517 0.123 RESID 89 (A): N 118.770 118.770 119.241 -0.471 RESID 89 (A): C 175.890 175.890 175.097 0.793 RESID 89 (A): CA 51.510 51.510 50.269 1.241 RESID 89 (A): CB 22.270 22.270 23.191 -0.921 RESID 89 (A): H 7.340 7.340 7.928 -0.588 RESID 90 (V): N 119.720 119.720 121.915 -2.195 RESID 90 (V): C 174.710 174.710 173.677 1.033 RESID 90 (V): CA 60.520 60.520 60.780 -0.260 RESID 90 (V): CB 35.990 35.990 35.529 0.461 RESID 90 (V): H 8.490 8.490 8.071 0.419 RESID 91 (E): N 128.200 128.200 129.994 -1.794 RESID 91 (E): C 175.470 175.470 175.667 -0.197 RESID 91 (E): CA 54.790 54.790 54.616 0.174 RESID 91 (E): CB 32.680 32.680 31.484 1.196 RESID 91 (E): H 9.070 9.070 8.697 0.373 RESID 92 (V): N 122.080 122.080 124.742 -2.662 RESID 92 (V): C 174.490 174.490 175.386 -0.896 RESID 92 (V): CA 62.660 62.660 62.389 0.271 RESID 92 (V): CB 33.090 33.090 32.231 0.859 RESID 92 (V): H 9.450 9.450 8.107 1.343 RESID 93 (R): N 123.900 123.900 124.657 -0.757 RESID 93 (R): C 176.280 176.280 174.940 1.340 RESID 93 (R): CA 56.290 56.290 55.348 0.942 RESID 93 (R): CB 30.890 30.890 31.720 -0.830 RESID 93 (R): H 9.200 9.200 8.266 0.934 RESID 94 (G): N 111.100 111.100 105.693 5.407 RESID 94 (G): C 170.710 170.710 172.062 -1.352 RESID 94 (G): CA 45.790 45.790 45.103 0.687 RESID 94 (G): H 6.250 6.250 8.031 -1.781 RESID 95 (R): N 126.190 126.190 120.155 6.035 RESID 95 (R): C 175.570 175.570 174.433 1.137 RESID 95 (R): CA 54.670 54.670 55.134 -0.464 RESID 95 (R): CB 33.920 33.920 32.790 1.130 RESID 95 (R): H 8.140 8.140 8.039 0.101 RESID 96 (V): N 124.800 124.800 123.249 1.551 RESID 96 (V): C 174.070 174.070 173.280 0.790 RESID 96 (V): CA 61.160 61.160 59.981 1.179 RESID 96 (V): CB 35.860 35.860 34.969 0.891 RESID 96 (V): H 9.430 9.430 9.062 0.368 RESID 97 (V): N 128.010 128.010 127.268 0.742 RESID 97 (V): C 176.430 176.430 174.910 1.520 RESID 97 (V): CA 61.080 61.080 60.508 0.573 RESID 97 (V): CB 33.630 33.630 32.664 0.966 RESID 97 (V): H 9.260 9.260 8.873 0.387 RESID 98 (G): N 116.340 116.340 116.065 0.275 RESID 98 (G): C 171.770 171.770 172.030 -0.260 RESID 98 (G): CA 45.890 45.890 46.355 -0.465 RESID 98 (G): H 8.600 8.600 8.298 0.302 RESID 99 (A): N 124.110 124.110 123.243 0.867 RESID 99 (A): C 176.060 176.060 174.862 1.198 RESID 99 (A): CA 51.690 51.690 51.745 -0.055 RESID 99 (A): CB 21.700 21.700 22.207 -0.507 RESID 99 (A): H 8.110 8.110 7.677 0.433 RESID 100 (I): N 119.340 119.340 115.836 3.504 RESID 100 (I): C 174.770 174.770 173.616 1.154 RESID 100 (I): CA 60.620 60.620 59.766 0.854 RESID 100 (I): CB 42.320 42.320 41.829 0.491 RESID 100 (I): H 8.910 8.910 8.111 0.799 RESID 101 (T): N 127.010 127.010 121.337 5.673 RESID 101 (T): C 173.980 173.980 173.890 0.090 RESID 101 (T): CA 61.620 61.620 60.914 0.706 RESID 101 (T): CB 69.700 69.700 70.539 -0.839 RESID 101 (T): H 8.950 8.950 8.408 0.542 RESID 102 (S): N 119.870 119.870 120.947 -1.077 RESID 102 (S): C 174.000 174.000 173.589 0.411 RESID 102 (S): CA 56.190 56.190 57.255 -1.065 RESID 102 (S): CB 64.710 64.710 67.331 -2.621 RESID 102 (S): H 8.800 8.800 8.157 0.643 RESID 103 (K): N 124.650 124.650 120.615 4.035 RESID 103 (K): C 177.200 177.200 175.974 1.226 RESID 103 (K): CA 61.300 61.300 56.492 4.808 RESID 103 (K): CB 32.510 32.510 33.617 -1.107 RESID 103 (K): H 7.560 7.560 8.363 -0.803 RESID 104 (Q): N 115.370 115.370 117.024 -1.654 RESID 104 (Q): C 174.650 174.650 173.525 1.125 RESID 104 (Q): CA 54.860 54.860 54.976 -0.116 RESID 104 (Q): CB 31.880 31.880 33.033 -1.153 RESID 104 (Q): H 7.650 7.650 7.805 -0.155 RESID 105 (V): N 125.510 125.510 120.482 5.028 RESID 105 (V): C 174.530 174.530 174.013 0.517 RESID 105 (V): CA 60.920 60.920 60.024 0.896 RESID 105 (V): CB 35.000 35.000 34.571 0.429 RESID 105 (V): H 8.670 8.670 8.188 0.482 RESID 106 (R): CA 55.050 55.050 53.788 1.262 RESID 106 (R): CB 33.740 33.740 31.695 2.045 RESID 106 (R): H 8.560 8.560 8.700 -0.140 RESID 107 (L): N 125.820 125.820 126.575 -0.755 RESID 107 (L): C 176.190 176.190 175.236 0.954 RESID 107 (L): CA 53.570 53.570 54.487 -0.917 RESID 107 (L): CB 41.130 41.130 40.188 0.942 RESID 107 (L): H 8.730 8.730 8.318 0.412 RESID 108 (Y): N 120.870 120.870 123.632 -2.762 RESID 108 (Y): C 178.880 178.880 177.220 1.660 RESID 108 (Y): CA 59.530 59.530 58.560 0.970 RESID 108 (Y): CB 39.780 39.780 40.334 -0.554 RESID 108 (Y): H 8.280 8.280 7.768 0.512 RESID 109 (G): N 112.380 112.380 110.080 2.300 RESID 109 (G): C 172.330 172.330 175.661 -3.331 RESID 109 (G): CA 47.280 47.280 45.815 1.465 RESID 109 (G): H 10.080 10.080 8.793 1.287 RESID 110 (T): N 103.280 103.280 117.746 -14.466 RESID 110 (T): C 175.370 175.370 174.802 0.568 RESID 110 (T): CA 61.220 61.220 61.174 0.046 RESID 110 (T): CB 70.160 70.160 67.972 2.188 RESID 110 (T): H 6.910 6.910 8.565 -1.655 RESID 111 (S): N 118.040 118.040 117.955 0.085 RESID 111 (S): C 174.740 174.740 173.680 1.060 RESID 111 (S): CA 59.070 59.070 59.693 -0.623 RESID 111 (S): CB 67.870 67.870 63.929 3.941 RESID 111 (S): H 7.960 7.960 7.991 -0.031 RESID 112 (Y): N 124.220 124.220 129.431 -5.211 RESID 112 (Y): C 174.090 174.090 173.897 0.193 RESID 112 (Y): CA 57.410 57.410 56.705 0.705 RESID 112 (Y): CB 41.690 41.690 41.788 -0.098 RESID 112 (Y): H 8.720 8.720 8.169 0.551 RESID 113 (V): N 129.090 129.090 128.574 0.516 RESID 113 (V): C 173.870 173.870 173.996 -0.126 RESID 113 (V): CA 61.040 61.040 60.216 0.824 RESID 113 (V): CB 34.930 34.930 33.028 1.902 RESID 113 (V): H 9.640 9.640 8.432 1.208 RESID 114 (D): N 127.460 127.460 125.909 1.551 RESID 114 (D): C 176.250 176.250 175.328 0.922 RESID 114 (D): CA 51.470 51.470 52.770 -1.300 RESID 114 (D): CB 43.220 43.220 42.882 0.338 RESID 114 (D): H 8.630 8.630 7.986 0.644 RESID 115 (G): N 113.040 113.040 111.130 1.910 RESID 115 (G): C 171.140 171.140 172.385 -1.245 RESID 115 (G): CA 45.150 45.150 44.955 0.195 RESID 115 (G): H 8.880 8.880 8.025 0.855 RESID 116 (D): N 117.450 117.450 122.792 -5.342 RESID 116 (D): C 176.850 176.850 175.502 1.348 RESID 116 (D): CA 53.360 53.360 53.441 -0.081 RESID 116 (D): CB 42.370 42.370 42.267 0.103 RESID 116 (D): H 7.390 7.390 8.018 -0.628 RESID 117 (I): N 121.440 121.440 124.763 -3.323 RESID 117 (I): C 176.780 176.780 174.835 1.945 RESID 117 (I): CA 60.720 60.720 59.850 0.870 RESID 117 (I): CB 38.630 38.630 40.995 -2.365 RESID 117 (I): H 9.200 9.200 7.969 1.231 RESID 118 (T): N 131.550 131.550 120.747 10.803 RESID 118 (T): C 173.630 173.630 172.987 0.643 RESID 118 (T): CA 62.110 62.110 61.769 0.341 RESID 118 (T): CB 67.860 67.860 69.892 -2.033 RESID 118 (T): H 9.560 9.560 8.141 1.419 RESID 119 (H): N 121.300 121.300 121.549 -0.249 RESID 119 (H): C 174.780 174.780 173.557 1.223 RESID 119 (H): CA 55.850 55.850 53.537 2.313 RESID 119 (H): CB 32.550 32.550 32.454 0.096 RESID 119 (H): H 8.290 8.290 8.367 -0.077 RESID 120 (E): N 118.130 118.130 117.768 0.362 RESID 120 (E): C 177.120 177.120 176.126 0.994 RESID 120 (E): CA 58.780 58.780 56.289 2.491 RESID 120 (E): CB 30.300 30.300 30.862 -0.562 RESID 120 (E): H 7.710 7.710 8.571 -0.861 RESID 121 (Q): N 117.670 117.670 117.447 0.223 RESID 121 (Q): C 172.760 172.760 173.949 -1.189 RESID 121 (Q): CA 55.880 55.880 54.555 1.325 RESID 121 (Q): CB 32.580 32.580 32.141 0.439 RESID 121 (Q): H 8.950 8.950 7.532 1.418 RESID 122 (L): N 126.250 126.250 117.296 8.954 RESID 122 (L): C 173.300 173.300 175.128 -1.828 RESID 122 (L): CA 53.820 53.820 53.641 0.179 RESID 122 (L): CB 45.450 45.450 45.714 -0.264 RESID 122 (L): H 8.660 8.660 8.282 0.378 RESID 123 (A): N 126.670 126.670 124.520 2.150 RESID 123 (A): C 175.940 175.940 175.433 0.507 RESID 123 (A): CA 49.570 49.570 51.736 -2.166 RESID 123 (A): CB 22.350 22.350 22.388 -0.038 RESID 123 (A): H 8.090 8.090 8.725 -0.635 RESID 124 (M): N 119.800 119.800 121.681 -1.881 RESID 124 (M): C 174.960 174.960 175.076 -0.116 RESID 124 (M): CA 54.770 54.770 54.764 0.007 RESID 124 (M): CB 37.620 37.620 35.171 2.449 RESID 124 (M): H 8.810 8.810 8.548 0.262 RESID 125 (E): N 125.500 125.500 121.479 4.021 RESID 125 (E): C 175.410 175.410 175.417 -0.007 RESID 125 (E): CA 54.670 54.670 53.831 0.839 RESID 125 (E): CB 31.510 31.510 31.948 -0.438 RESID 125 (E): H 8.760 8.760 8.408 0.352 RESID 126 (T): N 118.440 118.440 114.881 3.559 RESID 126 (T): C 174.300 174.300 175.466 -1.166 RESID 126 (T): CA 65.870 65.870 64.731 1.139 RESID 126 (T): CB 69.050 69.050 69.216 -0.165 RESID 127 (G): N 116.970 116.970 112.990 3.980 RESID 127 (G): C 175.320 175.320 172.842 2.478 RESID 127 (G): CA 45.000 45.000 45.428 -0.428 RESID 128 (A): N 124.190 124.190 122.822 1.368 RESID 128 (A): C 177.670 177.670 175.727 1.943 RESID 128 (A): CA 53.640 53.640 51.447 2.193 RESID 128 (A): CB 19.750 19.750 19.485 0.265 RESID 128 (A): H 7.930 7.930 7.232 0.698 RESID 129 (F): N 127.300 127.300 124.534 2.766 RESID 129 (F): C 173.400 173.400 173.445 -0.045 RESID 129 (F): CA 56.890 56.890 57.064 -0.174 RESID 129 (F): CB 40.520 40.520 42.018 -1.498 RESID 129 (F): H 8.550 8.550 8.870 -0.320 RESID 130 (F): N 131.220 131.220 125.447 5.773 RESID 130 (F): C 173.550 173.550 174.091 -0.541 RESID 130 (F): CA 53.370 53.370 55.827 -2.457 RESID 130 (F): CB 40.460 40.460 40.778 -0.318 RESID 130 (F): H 8.860 8.860 8.909 -0.049 RESID 131 (Q): N 130.230 130.230 127.761 2.469 RESID 131 (Q): C 173.350 173.350 174.392 -1.042 RESID 131 (Q): CA 53.420 53.420 54.678 -1.258 RESID 131 (Q): CB 33.000 33.000 31.069 1.931 RESID 131 (Q): H 8.840 8.840 8.358 0.482 RESID 132 (G): N 112.460 112.460 108.059 4.401 RESID 132 (G): C 172.750 172.750 172.585 0.165 RESID 132 (G): CA 44.470 44.470 45.033 -0.563 RESID 133 (R): N 119.950 119.950 121.287 -1.337 RESID 133 (R): C 173.910 173.910 175.778 -1.868 RESID 133 (R): CA 55.870 55.870 55.761 0.109 RESID 133 (R): CB 32.190 32.190 30.581 1.609 RESID 133 (R): H 8.470 8.470 8.215 0.255 RESID 134 (S): N 119.120 119.120 120.505 -1.385 RESID 134 (S): C 174.260 174.260 173.812 0.448 RESID 134 (S): CA 57.140 57.140 57.891 -0.751 RESID 134 (S): CB 63.450 63.450 64.911 -1.461 RESID 134 (S): H 8.680 8.680 8.449 0.231 RESID 135 (L): N 127.740 127.740 124.696 3.044 RESID 135 (L): C 174.990 174.990 175.772 -0.782 RESID 135 (L): CA 53.220 53.220 54.267 -1.047 RESID 135 (L): CB 45.180 45.180 43.735 1.445 RESID 135 (L): H 8.560 8.560 8.322 0.238 RESID 136 (K): N 118.190 118.190 126.064 -7.874 RESID 136 (K): C 178.030 178.030 176.225 1.805 RESID 136 (K): CA 52.060 52.060 55.623 -3.563 RESID 136 (K): CB 32.010 32.010 32.704 -0.694 RESID 136 (K): H 8.180 8.180 8.441 -0.261 RESID 137 (F): N 121.570 121.570 123.248 -1.678 RESID 137 (F): C 176.370 176.370 176.196 0.174 RESID 137 (F): CA 58.940 58.940 57.659 1.281 RESID 137 (F): CB 39.730 39.730 38.953 0.777 RESID 137 (F): H 7.800 7.800 8.590 -0.790 RESID 138 (Q): N 123.070 123.070 124.411 -1.341 RESID 138 (Q): H 8.560 8.560 8.550 0.010 N HA C CA CB H RESID 39 (A): 6.909 ----- 0.348 1.280 0.116 0.571 RESID 40 (S): -5.600 ----- 0.378 3.062 1.848 -0.347 RESID 41 (L): 1.065 ----- -2.790 0.416 3.510 0.762 RESID 42 (L): -0.992 ----- -1.244 -0.947 -2.350 0.107 RESID 43 (S): 3.722 ----- -2.658 -0.416 0.356 0.138 RESID 44 (A): -2.092 ----- -0.249 -0.058 -0.347 0.031 RESID 45 (D): -1.560 ----- 0.407 -0.355 1.969 -0.276 RESID 46 (L): 0.611 ----- 0.264 -0.130 3.467 0.634 RESID 47 (T): 2.663 ----- -0.187 1.174 0.932 0.630 RESID 48 (I): -1.077 ----- -0.303 -1.317 1.032 1.139 RESID 49 (E): 3.010 ----- -1.825 -1.217 -1.682 0.234 RESID 50 (G): -1.797 ----- -3.075 -0.151 ----- -0.347 RESID 51 (G): -6.066 ----- 1.307 -0.475 ----- 0.275 RESID 52 (V): -2.074 ----- 0.578 1.138 0.860 0.219 RESID 53 (T): 2.577 ----- -0.268 0.119 2.023 0.840 RESID 54 (G): 0.306 ----- 0.391 0.712 ----- 0.895 RESID 55 (E): 0.732 ----- 3.077 0.283 1.486 0.135 RESID 56 (G): 1.120 ----- 0.749 -0.543 ----- 0.580 RESID 57 (E): 0.982 ----- 0.984 -1.431 1.610 0.370 RESID 58 (L): -3.022 ----- -1.428 0.033 2.140 0.000 RESID 59 (Q): -1.032 ----- 0.473 -0.410 0.084 0.089 RESID 60 (I): -2.699 ----- 1.064 2.471 -0.782 0.755 RESID 61 (D): 1.298 ----- 1.451 0.874 1.870 0.860 RESID 62 (G): 3.081 ----- -1.552 1.250 ----- -1.041 RESID 63 (V): 6.081 ----- 1.146 0.471 1.385 0.326 RESID 64 (V): -3.858 ----- -0.322 -0.565 2.912 0.908 RESID 65 (K): 1.254 ----- -1.060 -0.308 -2.974 1.280 RESID 66 (G): 1.563 ----- -2.796 0.014 ----- 0.307 RESID 67 (D): -8.059 ----- 0.677 -0.396 -0.764 -0.524 RESID 68 (V): 4.520 ----- 0.204 -0.093 1.187 0.810 RESID 69 (R): 2.802 ----- 1.261 0.276 -1.035 0.452 RESID 70 (V): -9.105 ----- 1.263 -2.546 -0.143 0.596 RESID 71 (G): -1.405 ----- 1.369 1.456 ----- -0.526 RESID 72 (R): -1.271 ----- -0.474 0.669 1.216 0.156 RESID 73 (L): -3.714 ----- 0.712 -1.326 1.703 -0.050 RESID 74 (T): -0.613 ----- -0.253 0.201 0.716 -0.028 RESID 75 (V): -0.138 ----- -0.008 -1.268 1.589 0.908 RESID 76 (G): 1.508 ----- 0.046 -0.248 ----- 0.125 RESID 77 (E): 1.770 ----- 0.010 2.220 0.256 0.570 RESID 78 (T): -9.617 ----- -0.253 -1.778 1.186 -0.034 RESID 79 (G): 3.155 ----- 0.196 -0.266 ----- -0.206 RESID 80 (H): 5.357 ----- -0.164 -0.202 3.530 1.257 RESID 81 (V): -0.501 ----- 1.037 -1.617 0.085 0.609 RESID 82 (E): 2.402 ----- -0.379 -1.108 -1.945 0.539 RESID 83 (G): 2.210 ----- -0.610 -0.356 ----- 0.364 RESID 84 (S): -3.217 ----- -0.806 0.852 1.073 0.187 RESID 85 (V): -7.226 ----- 0.770 -1.616 1.742 0.744 RESID 86 (Y): 3.397 ----- -0.085 -0.148 -0.286 0.958 RESID 87 (A): -3.103 ----- 0.948 -0.327 0.878 -0.246 RESID 88 (E): 0.299 ----- 0.980 0.159 -1.357 0.123 RESID 89 (A): -0.471 ----- 0.793 1.241 -0.921 -0.588 RESID 90 (V): -2.195 ----- 1.033 -0.260 0.461 0.419 RESID 91 (E): -1.794 ----- -0.197 0.174 1.196 0.373 RESID 92 (V): -2.662 ----- -0.896 0.271 0.859 1.343 RESID 93 (R): -0.757 ----- 1.340 0.942 -0.830 0.934 RESID 94 (G): 5.407 ----- -1.352 0.687 ----- -1.781 RESID 95 (R): 6.035 ----- 1.137 -0.464 1.130 0.101 RESID 96 (V): 1.551 ----- 0.790 1.179 0.891 0.368 RESID 97 (V): 0.742 ----- 1.520 0.573 0.966 0.387 RESID 98 (G): 0.275 ----- -0.260 -0.465 ----- 0.302 RESID 99 (A): 0.867 ----- 1.198 -0.055 -0.507 0.433 RESID 100 (I): 3.504 ----- 1.154 0.854 0.491 0.799 RESID 101 (T): 5.673 ----- 0.090 0.706 -0.839 0.542 RESID 102 (S): -1.077 ----- 0.411 -1.065 -2.621 0.643 RESID 103 (K): 4.035 ----- 1.226 4.808 -1.107 -0.803 RESID 104 (Q): -1.654 ----- 1.125 -0.116 -1.153 -0.155 RESID 105 (V): 5.028 ----- 0.517 0.896 0.429 0.482 RESID 106 (R): ----- ----- ----- 1.262 2.045 -0.140 RESID 107 (L): -0.755 ----- 0.954 -0.917 0.942 0.412 RESID 108 (Y): -2.762 ----- 1.660 0.970 -0.554 0.512 RESID 109 (G): 2.300 ----- -3.331 1.465 ----- 1.287 RESID 110 (T): -14.466 ----- 0.568 0.046 2.188 -1.655 RESID 111 (S): 0.085 ----- 1.060 -0.623 3.941 -0.031 RESID 112 (Y): -5.211 ----- 0.193 0.705 -0.098 0.551 RESID 113 (V): 0.516 ----- -0.126 0.824 1.902 1.208 RESID 114 (D): 1.551 ----- 0.922 -1.300 0.338 0.644 RESID 115 (G): 1.910 ----- -1.245 0.195 ----- 0.855 RESID 116 (D): -5.342 ----- 1.348 -0.081 0.103 -0.628 RESID 117 (I): -3.323 ----- 1.945 0.870 -2.365 1.231 RESID 118 (T): 10.803 ----- 0.643 0.341 -2.033 1.419 RESID 119 (H): -0.249 ----- 1.223 2.313 0.096 -0.077 RESID 120 (E): 0.362 ----- 0.994 2.491 -0.562 -0.861 RESID 121 (Q): 0.223 ----- -1.189 1.325 0.439 1.418 RESID 122 (L): 8.954 ----- -1.828 0.179 -0.264 0.378 RESID 123 (A): 2.150 ----- 0.507 -2.166 -0.038 -0.635 RESID 124 (M): -1.881 ----- -0.116 0.007 2.449 0.262 RESID 125 (E): 4.021 ----- -0.007 0.839 -0.438 0.352 RESID 126 (T): 3.559 ----- -1.166 1.139 -0.165 ----- RESID 127 (G): 3.980 ----- 2.478 -0.428 ----- ----- RESID 128 (A): 1.368 ----- 1.943 2.193 0.265 0.698 RESID 129 (F): 2.766 ----- -0.045 -0.174 -1.498 -0.320 RESID 130 (F): 5.773 ----- -0.541 -2.457 -0.318 -0.049 RESID 131 (Q): 2.469 ----- -1.042 -1.258 1.931 0.482 RESID 132 (G): 4.401 ----- 0.165 -0.563 ----- ----- RESID 133 (R): -1.337 ----- -1.868 0.109 1.609 0.255 RESID 134 (S): -1.385 ----- 0.448 -0.751 -1.461 0.231 RESID 135 (L): 3.044 ----- -0.782 -1.047 1.445 0.238 RESID 136 (K): -7.874 ----- 1.805 -3.563 -0.694 -0.261 RESID 137 (F): -1.678 ----- 0.174 1.281 0.777 -0.790 RESID 138 (Q): -1.341 ----- ----- ----- ----- 0.010 DATA CS_STAT_INFO N RMS: 3.959 ppm Count: 99 Average Difference: -0.199 +/- 3.975 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 99 Average Difference: -0.151 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 99 Average Difference: -0.107 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 83 Average Difference: -0.452 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 97 Average Difference: -0.285 +/- 0.611 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.248 0.652 RESID 39 (A): N 130.020 130.020 129.544 0.476 RESID 39 (A): C 177.440 177.440 176.208 1.232 RESID 39 (A): CA 52.380 52.380 51.272 1.108 RESID 39 (A): CB 19.820 19.820 21.292 -1.472 RESID 39 (A): H 8.200 8.200 8.431 -0.231 RESID 40 (S): N 115.080 115.080 118.724 -3.644 RESID 40 (S): C 173.460 173.460 173.245 0.215 RESID 40 (S): CA 60.040 60.040 56.552 3.488 RESID 40 (S): CB 66.420 66.420 64.772 1.648 RESID 40 (S): H 7.970 7.970 8.336 -0.366 RESID 41 (L): N 127.860 127.860 124.127 3.733 RESID 41 (L): C 174.130 174.130 175.995 -1.865 RESID 41 (L): CA 54.660 54.660 53.852 0.808 RESID 41 (L): CB 46.300 46.300 44.488 1.812 RESID 41 (L): H 9.490 9.490 8.485 1.005 RESID 42 (L): N 126.730 126.730 125.405 1.325 RESID 42 (L): C 175.120 175.120 176.662 -1.542 RESID 42 (L): CA 52.710 52.710 53.531 -0.821 RESID 42 (L): CB 41.460 41.460 43.180 -1.720 RESID 42 (L): H 8.640 8.640 8.104 0.536 RESID 43 (S): N 123.530 123.530 120.999 2.531 RESID 43 (S): C 172.810 172.810 175.168 -2.358 RESID 43 (S): CA 58.990 58.990 58.240 0.750 RESID 43 (S): CB 64.200 64.200 65.049 -0.849 RESID 43 (S): H 9.060 9.060 8.480 0.580 RESID 44 (A): N 119.250 119.250 120.322 -1.072 RESID 44 (A): C 177.720 177.720 178.410 -0.690 RESID 44 (A): CA 54.000 54.000 53.704 0.296 RESID 44 (A): CB 18.730 18.730 19.283 -0.553 RESID 44 (A): H 8.490 8.490 8.336 0.154 RESID 45 (D): N 114.450 114.450 117.700 -3.250 RESID 45 (D): C 175.800 175.800 175.058 0.742 RESID 45 (D): CA 53.980 53.980 54.646 -0.666 RESID 45 (D): CB 41.680 41.680 40.235 1.445 RESID 45 (D): H 8.080 8.080 7.901 0.179 RESID 46 (L): N 122.200 122.200 121.696 0.504 RESID 46 (L): C 176.290 176.290 175.409 0.881 RESID 46 (L): CA 54.620 54.620 54.062 0.558 RESID 46 (L): CB 45.960 45.960 42.954 3.006 RESID 46 (L): H 7.860 7.860 7.294 0.566 RESID 47 (T): N 119.850 119.850 118.664 1.186 RESID 47 (T): C 174.140 174.140 174.212 -0.072 RESID 47 (T): CA 61.650 61.650 60.189 1.461 RESID 47 (T): CB 71.210 71.210 69.904 1.306 RESID 47 (T): H 9.000 9.000 8.367 0.633 RESID 48 (I): N 128.090 128.090 128.173 -0.083 RESID 48 (I): C 174.810 174.810 175.316 -0.506 RESID 48 (I): CA 59.150 59.150 59.633 -0.482 RESID 48 (I): CB 40.110 40.110 38.453 1.657 RESID 48 (I): H 9.330 9.330 8.176 1.154 RESID 49 (E): N 129.080 129.080 123.599 5.481 RESID 49 (E): C 175.160 175.160 177.062 -1.902 RESID 49 (E): CA 54.500 54.500 55.368 -0.868 RESID 49 (E): CB 30.360 30.360 33.562 -3.202 RESID 49 (E): H 8.830 8.830 8.370 0.460 RESID 50 (G): N 114.250 114.250 114.202 0.048 RESID 50 (G): C 170.510 170.510 173.282 -2.772 RESID 50 (G): CA 45.060 45.060 45.596 -0.536 RESID 50 (G): H 8.320 8.320 8.378 -0.058 RESID 51 (G): N 102.740 102.740 108.994 -6.254 RESID 51 (G): C 174.230 174.230 173.140 1.090 RESID 51 (G): CA 44.880 44.880 45.369 -0.489 RESID 51 (G): H 8.000 8.000 7.706 0.294 RESID 52 (V): N 122.770 122.770 120.443 2.327 RESID 52 (V): C 175.290 175.290 175.059 0.231 RESID 52 (V): CA 61.170 61.170 59.866 1.304 RESID 52 (V): CB 34.950 34.950 34.137 0.813 RESID 52 (V): H 8.550 8.550 8.157 0.393 RESID 53 (T): N 121.860 121.860 116.326 5.534 RESID 53 (T): C 173.790 173.790 174.475 -0.685 RESID 53 (T): CA 60.580 60.580 59.849 0.731 RESID 53 (T): CB 72.310 72.310 70.880 1.430 RESID 53 (T): H 9.150 9.150 8.318 0.832 RESID 54 (G): N 112.960 112.960 108.118 4.842 RESID 54 (G): C 172.530 172.530 172.518 0.012 RESID 54 (G): CA 45.870 45.870 45.889 -0.019 RESID 54 (G): H 9.080 9.080 8.046 1.034 RESID 55 (E): N 118.200 118.200 120.174 -1.974 RESID 55 (E): C 177.350 177.350 174.946 2.404 RESID 55 (E): CA 56.100 56.100 56.605 -0.505 RESID 55 (E): CB 31.140 31.140 30.108 1.032 RESID 55 (E): H 8.790 8.790 8.667 0.123 RESID 56 (G): N 109.740 109.740 109.638 0.102 RESID 56 (G): C 173.400 173.400 172.418 0.982 RESID 56 (G): CA 44.690 44.690 45.450 -0.760 RESID 56 (G): H 8.580 8.580 7.956 0.624 RESID 57 (E): N 122.180 122.180 121.976 0.204 RESID 57 (E): C 175.970 175.970 174.688 1.282 RESID 57 (E): CA 55.100 55.100 55.690 -0.590 RESID 57 (E): CB 31.770 31.770 31.509 0.261 RESID 57 (E): H 8.810 8.810 8.234 0.576 RESID 58 (L): N 126.040 126.040 128.847 -2.807 RESID 58 (L): C 173.100 173.100 174.138 -1.038 RESID 58 (L): CA 53.680 53.680 54.083 -0.403 RESID 58 (L): CB 46.440 46.440 44.541 1.899 RESID 58 (L): H 8.720 8.720 8.319 0.401 RESID 59 (Q): N 127.940 127.940 128.427 -0.487 RESID 59 (Q): C 174.540 174.540 174.134 0.406 RESID 59 (Q): CA 53.840 53.840 54.161 -0.321 RESID 59 (Q): CB 29.790 29.790 29.722 0.068 RESID 59 (Q): H 8.400 8.400 8.140 0.260 RESID 60 (I): N 124.610 124.610 126.607 -1.997 RESID 60 (I): C 174.340 174.340 173.152 1.188 RESID 60 (I): CA 61.330 61.330 59.292 2.038 RESID 60 (I): CB 40.750 40.750 41.406 -0.656 RESID 60 (I): H 9.100 9.100 8.112 0.988 RESID 61 (D): N 127.350 127.350 127.796 -0.446 RESID 61 (D): C 176.210 176.210 175.067 1.143 RESID 61 (D): CA 53.900 53.900 53.247 0.653 RESID 61 (D): CB 42.480 42.480 41.357 1.123 RESID 61 (D): H 9.070 9.070 8.178 0.892 RESID 62 (G): N 110.340 110.340 107.344 2.996 RESID 62 (G): C 170.870 170.870 171.788 -0.918 RESID 62 (G): CA 45.490 45.490 44.978 0.512 RESID 62 (G): H 6.590 6.590 7.833 -1.243 RESID 63 (V): N 122.570 122.570 120.032 2.538 RESID 63 (V): C 176.030 176.030 174.581 1.449 RESID 63 (V): CA 61.010 61.010 59.996 1.014 RESID 63 (V): CB 34.850 34.850 34.103 0.747 RESID 63 (V): H 8.070 8.070 7.719 0.351 RESID 64 (V): N 125.470 125.470 130.214 -4.744 RESID 64 (V): C 174.410 174.410 174.669 -0.259 RESID 64 (V): CA 61.220 61.220 61.748 -0.527 RESID 64 (V): CB 35.690 35.690 33.101 2.589 RESID 64 (V): H 9.010 9.010 8.099 0.911 RESID 65 (K): N 129.120 129.120 127.909 1.211 RESID 65 (K): C 175.120 175.120 175.980 -0.860 RESID 65 (K): CA 54.310 54.310 54.262 0.048 RESID 65 (K): CB 32.440 32.440 32.751 -0.311 RESID 65 (K): H 9.150 9.150 8.049 1.101 RESID 66 (G): N 115.020 115.020 111.922 3.098 RESID 66 (G): C 170.210 170.210 172.187 -1.977 RESID 66 (G): CA 44.480 44.480 45.492 -1.012 RESID 66 (G): H 8.300 8.300 8.005 0.295 RESID 67 (D): N 115.420 115.420 121.229 -5.809 RESID 67 (D): C 176.920 176.920 175.501 1.419 RESID 67 (D): CA 53.330 53.330 52.467 0.863 RESID 67 (D): CB 41.950 41.950 44.327 -2.377 RESID 67 (D): H 7.690 7.690 8.386 -0.696 RESID 68 (V): N 122.440 122.440 117.378 5.062 RESID 68 (V): C 174.450 174.450 174.146 0.304 RESID 68 (V): CA 60.970 60.970 60.989 -0.019 RESID 68 (V): CB 35.240 35.240 35.721 -0.481 RESID 68 (V): H 8.930 8.930 8.048 0.882 RESID 69 (R): N 130.610 130.610 127.652 2.958 RESID 69 (R): C 175.150 175.150 173.953 1.197 RESID 69 (R): CA 54.820 54.820 54.605 0.215 RESID 69 (R): CB 32.000 32.000 32.997 -0.997 RESID 69 (R): H 9.110 9.110 8.421 0.689 RESID 70 (V): N 114.530 114.530 123.556 -9.026 RESID 70 (V): C 175.440 175.440 173.812 1.628 RESID 70 (V): CA 58.400 58.400 60.262 -1.862 RESID 70 (V): CB 35.370 35.370 35.202 0.168 RESID 70 (V): H 8.290 8.290 7.757 0.533 RESID 71 (G): N 108.150 108.150 109.317 -1.167 RESID 71 (G): C 174.710 174.710 173.814 0.896 RESID 71 (G): CA 47.900 47.900 46.425 1.475 RESID 71 (G): H 8.110 8.110 8.542 -0.432 RESID 72 (R): N 120.660 120.660 120.412 0.248 RESID 72 (R): C 173.620 173.620 174.339 -0.719 RESID 72 (R): CA 55.320 55.320 55.005 0.315 RESID 72 (R): CB 33.780 33.780 33.494 0.286 RESID 72 (R): H 7.690 7.690 7.923 -0.233 RESID 73 (L): N 125.710 125.710 126.803 -1.093 RESID 73 (L): C 175.230 175.230 174.725 0.505 RESID 73 (L): CA 52.550 52.550 54.298 -1.748 RESID 73 (L): CB 46.530 46.530 46.135 0.396 RESID 73 (L): H 8.570 8.570 8.413 0.157 RESID 74 (T): N 123.150 123.150 124.278 -1.128 RESID 74 (T): C 173.670 173.670 173.097 0.573 RESID 74 (T): CA 61.480 61.480 61.306 0.174 RESID 74 (T): CB 70.710 70.710 71.066 -0.356 RESID 74 (T): H 8.860 8.860 8.391 0.469 RESID 75 (V): N 127.890 127.890 125.314 2.576 RESID 75 (V): C 176.800 176.800 175.921 0.879 RESID 75 (V): CA 61.130 61.130 60.518 0.612 RESID 75 (V): CB 32.840 32.840 31.767 1.073 RESID 75 (V): H 8.910 8.910 7.782 1.128 RESID 76 (G): N 116.590 116.590 115.264 1.326 RESID 76 (G): C 174.060 174.060 174.330 -0.270 RESID 76 (G): CA 45.230 45.230 45.300 -0.070 RESID 76 (G): H 8.980 8.980 9.052 -0.072 RESID 77 (E): N 121.140 121.140 118.487 2.653 RESID 77 (E): C 178.620 178.620 178.289 0.331 RESID 77 (E): CA 60.500 60.500 57.932 2.568 RESID 77 (E): CB 30.120 30.120 29.705 0.415 RESID 77 (E): H 9.260 9.260 8.409 0.851 RESID 78 (T): N 105.330 105.330 109.341 -4.011 RESID 78 (T): C 174.990 174.990 175.803 -0.813 RESID 78 (T): CA 62.040 62.040 63.019 -0.979 RESID 78 (T): CB 69.880 69.880 68.514 1.366 RESID 78 (T): H 8.010 8.010 7.940 0.070 RESID 79 (G): N 111.420 111.420 111.735 -0.315 RESID 79 (G): C 174.270 174.270 173.799 0.471 RESID 79 (G): CA 45.250 45.250 45.949 -0.699 RESID 79 (G): H 8.240 8.240 7.781 0.459 RESID 80 (H): N 123.970 123.970 118.102 5.868 RESID 80 (H): C 173.800 173.800 174.097 -0.297 RESID 80 (H): CA 54.860 54.860 55.534 -0.674 RESID 80 (H): CB 35.070 35.070 31.975 3.095 RESID 80 (H): H 8.860 8.860 7.463 1.397 RESID 81 (V): N 125.720 125.720 125.353 0.367 RESID 81 (V): C 174.580 174.580 173.528 1.052 RESID 81 (V): CA 60.660 60.660 62.331 -1.671 RESID 81 (V): CB 34.860 34.860 34.718 0.142 RESID 81 (V): H 8.900 8.900 8.287 0.613 RESID 82 (E): N 129.500 129.500 127.466 2.034 RESID 82 (E): C 175.200 175.200 175.696 -0.496 RESID 82 (E): CA 53.900 53.900 54.707 -0.807 RESID 82 (E): CB 30.870 30.870 32.883 -2.013 RESID 82 (E): H 9.270 9.270 8.866 0.404 RESID 83 (G): N 114.070 114.070 111.936 2.134 RESID 83 (G): C 171.310 171.310 171.947 -0.637 RESID 83 (G): CA 44.950 44.950 45.651 -0.701 RESID 83 (G): H 8.450 8.450 7.822 0.628 RESID 84 (S): N 113.810 113.810 116.546 -2.736 RESID 84 (S): C 173.140 173.140 174.302 -1.162 RESID 84 (S): CA 57.720 57.720 57.073 0.647 RESID 84 (S): CB 64.950 64.950 64.091 0.859 RESID 84 (S): H 8.320 8.320 8.091 0.229 RESID 85 (V): N 121.060 121.060 126.513 -5.453 RESID 85 (V): C 174.960 174.960 174.209 0.751 RESID 85 (V): CA 60.420 60.420 62.282 -1.862 RESID 85 (V): CB 34.900 34.900 32.332 2.568 RESID 85 (V): H 8.730 8.730 8.186 0.544 RESID 86 (Y): N 129.090 129.090 127.882 1.208 RESID 86 (Y): C 174.420 174.420 174.687 -0.267 RESID 86 (Y): CA 56.460 56.460 56.409 0.051 RESID 86 (Y): CB 40.850 40.850 40.028 0.822 RESID 86 (Y): H 9.580 9.580 8.463 1.117 RESID 87 (A): N 122.670 122.670 126.238 -3.568 RESID 87 (A): C 177.320 177.320 175.560 1.760 RESID 87 (A): CA 51.260 51.260 51.170 0.089 RESID 87 (A): CB 22.450 22.450 21.874 0.576 RESID 87 (A): H 8.080 8.080 8.379 -0.299 RESID 88 (E): N 120.180 120.180 118.771 1.409 RESID 88 (E): C 177.310 177.310 176.211 1.099 RESID 88 (E): CA 59.190 59.190 58.097 1.093 RESID 88 (E): CB 29.650 29.650 31.543 -1.893 RESID 88 (E): H 8.640 8.640 8.272 0.368 RESID 89 (A): N 118.770 118.770 119.182 -0.412 RESID 89 (A): C 175.890 175.890 174.975 0.915 RESID 89 (A): CA 51.510 51.510 50.687 0.823 RESID 89 (A): CB 22.270 22.270 22.668 -0.398 RESID 89 (A): H 7.340 7.340 7.726 -0.386 RESID 90 (V): N 119.720 119.720 116.500 3.220 RESID 90 (V): C 174.710 174.710 174.014 0.696 RESID 90 (V): CA 60.520 60.520 59.598 0.922 RESID 90 (V): CB 35.990 35.990 35.599 0.391 RESID 90 (V): H 8.490 8.490 8.076 0.414 RESID 91 (E): N 128.200 128.200 124.025 4.175 RESID 91 (E): C 175.470 175.470 175.818 -0.348 RESID 91 (E): CA 54.790 54.790 53.626 1.165 RESID 91 (E): CB 32.680 32.680 31.533 1.147 RESID 91 (E): H 9.070 9.070 8.254 0.816 RESID 92 (V): N 122.080 122.080 124.463 -2.383 RESID 92 (V): C 174.490 174.490 175.396 -0.906 RESID 92 (V): CA 62.660 62.660 61.575 1.085 RESID 92 (V): CB 33.090 33.090 32.160 0.930 RESID 92 (V): H 9.450 9.450 8.293 1.157 RESID 93 (R): N 123.900 123.900 123.815 0.085 RESID 93 (R): C 176.280 176.280 175.384 0.896 RESID 93 (R): CA 56.290 56.290 55.330 0.961 RESID 93 (R): CB 30.890 30.890 31.969 -1.079 RESID 93 (R): H 9.200 9.200 8.175 1.025 RESID 94 (G): N 111.100 111.100 105.899 5.201 RESID 94 (G): C 170.710 170.710 171.775 -1.065 RESID 94 (G): CA 45.790 45.790 44.928 0.862 RESID 94 (G): H 6.250 6.250 7.830 -1.580 RESID 95 (R): N 126.190 126.190 121.333 4.857 RESID 95 (R): C 175.570 175.570 174.193 1.377 RESID 95 (R): CA 54.670 54.670 55.796 -1.126 RESID 95 (R): CB 33.920 33.920 32.528 1.392 RESID 95 (R): H 8.140 8.140 7.709 0.431 RESID 96 (V): N 124.800 124.800 126.407 -1.607 RESID 96 (V): C 174.070 174.070 173.088 0.982 RESID 96 (V): CA 61.160 61.160 59.473 1.687 RESID 96 (V): CB 35.860 35.860 35.696 0.165 RESID 96 (V): H 9.430 9.430 8.963 0.467 RESID 97 (V): N 128.010 128.010 123.215 4.795 RESID 97 (V): C 176.430 176.430 174.250 2.180 RESID 97 (V): CA 61.080 61.080 59.278 1.802 RESID 97 (V): CB 33.630 33.630 33.705 -0.075 RESID 97 (V): H 9.260 9.260 8.705 0.555 RESID 98 (G): N 116.340 116.340 114.293 2.047 RESID 98 (G): C 171.770 171.770 171.929 -0.159 RESID 98 (G): CA 45.890 45.890 46.247 -0.357 RESID 98 (G): H 8.600 8.600 8.944 -0.344 RESID 99 (A): N 124.110 124.110 123.023 1.087 RESID 99 (A): C 176.060 176.060 174.535 1.525 RESID 99 (A): CA 51.690 51.690 51.367 0.323 RESID 99 (A): CB 21.700 21.700 22.582 -0.882 RESID 99 (A): H 8.110 8.110 7.755 0.355 RESID 100 (I): N 119.340 119.340 121.247 -1.907 RESID 100 (I): C 174.770 174.770 173.410 1.360 RESID 100 (I): CA 60.620 60.620 60.326 0.294 RESID 100 (I): CB 42.320 42.320 41.643 0.677 RESID 100 (I): H 8.910 8.910 8.216 0.694 RESID 101 (T): N 127.010 127.010 125.370 1.640 RESID 101 (T): C 173.980 173.980 173.491 0.489 RESID 101 (T): CA 61.620 61.620 61.319 0.301 RESID 101 (T): CB 69.700 69.700 69.902 -0.202 RESID 101 (T): H 8.950 8.950 8.639 0.310 RESID 102 (S): N 119.870 119.870 121.599 -1.729 RESID 102 (S): C 174.000 174.000 174.095 -0.095 RESID 102 (S): CA 56.190 56.190 57.125 -0.935 RESID 102 (S): CB 64.710 64.710 66.042 -1.332 RESID 102 (S): H 8.800 8.800 8.620 0.180 RESID 103 (K): N 124.650 124.650 120.224 4.426 RESID 103 (K): C 177.200 177.200 176.447 0.753 RESID 103 (K): CA 61.300 61.300 57.946 3.354 RESID 103 (K): CB 32.510 32.510 33.401 -0.891 RESID 103 (K): H 7.560 7.560 8.231 -0.671 RESID 104 (Q): N 115.370 115.370 115.254 0.116 RESID 104 (Q): C 174.650 174.650 174.132 0.518 RESID 104 (Q): CA 54.860 54.860 54.027 0.833 RESID 104 (Q): CB 31.880 31.880 33.347 -1.467 RESID 104 (Q): H 7.650 7.650 7.910 -0.260 RESID 105 (V): N 125.510 125.510 122.806 2.704 RESID 105 (V): C 174.530 174.530 173.399 1.131 RESID 105 (V): CA 60.920 60.920 60.350 0.570 RESID 105 (V): CB 35.000 35.000 35.399 -0.399 RESID 105 (V): H 8.670 8.670 8.088 0.582 RESID 106 (R): CA 55.050 55.050 53.822 1.228 RESID 106 (R): CB 33.740 33.740 32.748 0.992 RESID 106 (R): H 8.560 8.560 8.193 0.367 RESID 107 (L): N 125.820 125.820 125.611 0.209 RESID 107 (L): C 176.190 176.190 175.222 0.968 RESID 107 (L): CA 53.570 53.570 54.040 -0.470 RESID 107 (L): CB 41.130 41.130 40.557 0.573 RESID 107 (L): H 8.730 8.730 8.470 0.260 RESID 108 (Y): N 120.870 120.870 123.637 -2.767 RESID 108 (Y): C 178.880 178.880 177.291 1.589 RESID 108 (Y): CA 59.530 59.530 58.090 1.440 RESID 108 (Y): CB 39.780 39.780 40.522 -0.742 RESID 108 (Y): H 8.280 8.280 8.380 -0.100 RESID 109 (G): N 112.380 112.380 110.261 2.119 RESID 109 (G): C 172.330 172.330 175.721 -3.391 RESID 109 (G): CA 47.280 47.280 45.816 1.464 RESID 109 (G): H 10.080 10.080 8.904 1.176 RESID 110 (T): N 103.280 103.280 119.179 -15.899 RESID 110 (T): C 175.370 175.370 174.231 1.139 RESID 110 (T): CA 61.220 61.220 62.924 -1.704 RESID 110 (T): CB 70.160 70.160 67.694 2.466 RESID 110 (T): H 6.910 6.910 8.547 -1.637 RESID 111 (S): N 118.040 118.040 117.628 0.412 RESID 111 (S): C 174.740 174.740 173.413 1.327 RESID 111 (S): CA 59.070 59.070 60.218 -1.148 RESID 111 (S): CB 67.870 67.870 63.550 4.320 RESID 111 (S): H 7.960 7.960 8.085 -0.125 RESID 112 (Y): N 124.220 124.220 126.972 -2.752 RESID 112 (Y): C 174.090 174.090 173.795 0.295 RESID 112 (Y): CA 57.410 57.410 57.330 0.080 RESID 112 (Y): CB 41.690 41.690 42.419 -0.729 RESID 112 (Y): H 8.720 8.720 8.181 0.539 RESID 113 (V): N 129.090 129.090 127.650 1.440 RESID 113 (V): C 173.870 173.870 174.907 -1.037 RESID 113 (V): CA 61.040 61.040 60.220 0.820 RESID 113 (V): CB 34.930 34.930 33.284 1.646 RESID 113 (V): H 9.640 9.640 8.020 1.620 RESID 114 (D): N 127.460 127.460 126.555 0.905 RESID 114 (D): C 176.250 176.250 175.624 0.626 RESID 114 (D): CA 51.470 51.470 53.243 -1.773 RESID 114 (D): CB 43.220 43.220 43.585 -0.365 RESID 114 (D): H 8.630 8.630 8.089 0.541 RESID 115 (G): N 113.040 113.040 110.335 2.705 RESID 115 (G): C 171.140 171.140 172.412 -1.272 RESID 115 (G): CA 45.150 45.150 44.998 0.152 RESID 115 (G): H 8.880 8.880 8.335 0.545 RESID 116 (D): N 117.450 117.450 123.286 -5.836 RESID 116 (D): C 176.850 176.850 175.626 1.224 RESID 116 (D): CA 53.360 53.360 54.205 -0.845 RESID 116 (D): CB 42.370 42.370 42.086 0.284 RESID 116 (D): H 7.390 7.390 8.065 -0.675 RESID 117 (I): N 121.440 121.440 125.701 -4.261 RESID 117 (I): C 176.780 176.780 174.729 2.051 RESID 117 (I): CA 60.720 60.720 60.181 0.539 RESID 117 (I): CB 38.630 38.630 41.523 -2.893 RESID 117 (I): H 9.200 9.200 8.055 1.145 RESID 118 (T): N 131.550 131.550 122.809 8.741 RESID 118 (T): C 173.630 173.630 172.800 0.830 RESID 118 (T): CA 62.110 62.110 61.565 0.545 RESID 118 (T): CB 67.860 67.860 69.607 -1.747 RESID 118 (T): H 9.560 9.560 8.499 1.061 RESID 119 (H): N 121.300 121.300 123.296 -1.996 RESID 119 (H): C 174.780 174.780 174.391 0.389 RESID 119 (H): CA 55.850 55.850 52.467 3.383 RESID 119 (H): CB 32.550 32.550 31.421 1.129 RESID 119 (H): H 8.290 8.290 8.389 -0.099 RESID 120 (E): N 118.130 118.130 120.013 -1.883 RESID 120 (E): C 177.120 177.120 176.761 0.359 RESID 120 (E): CA 58.780 58.780 58.444 0.336 RESID 120 (E): CB 30.300 30.300 30.711 -0.411 RESID 120 (E): H 7.710 7.710 8.460 -0.750 RESID 121 (Q): N 117.670 117.670 116.921 0.749 RESID 121 (Q): C 172.760 172.760 174.074 -1.314 RESID 121 (Q): CA 55.880 55.880 54.478 1.402 RESID 121 (Q): CB 32.580 32.580 30.708 1.872 RESID 121 (Q): H 8.950 8.950 7.850 1.100 RESID 122 (L): N 126.250 126.250 119.879 6.371 RESID 122 (L): C 173.300 173.300 175.932 -2.632 RESID 122 (L): CA 53.820 53.820 52.853 0.966 RESID 122 (L): CB 45.450 45.450 44.992 0.459 RESID 122 (L): H 8.660 8.660 8.318 0.342 RESID 123 (A): N 126.670 126.670 125.357 1.313 RESID 123 (A): C 175.940 175.940 175.625 0.315 RESID 123 (A): CA 49.570 49.570 51.548 -1.978 RESID 123 (A): CB 22.350 22.350 21.578 0.772 RESID 123 (A): H 8.090 8.090 8.284 -0.194 RESID 124 (M): N 119.800 119.800 121.976 -2.176 RESID 124 (M): C 174.960 174.960 175.379 -0.419 RESID 124 (M): CA 54.770 54.770 54.004 0.766 RESID 124 (M): CB 37.620 37.620 33.965 3.655 RESID 124 (M): H 8.810 8.810 8.541 0.269 RESID 125 (E): N 125.500 125.500 123.190 2.310 RESID 125 (E): C 175.410 175.410 175.490 -0.080 RESID 125 (E): CA 54.670 54.670 54.257 0.413 RESID 125 (E): CB 31.510 31.510 32.325 -0.815 RESID 125 (E): H 8.760 8.760 8.319 0.441 RESID 126 (T): N 118.440 118.440 115.872 2.568 RESID 126 (T): C 174.300 174.300 174.896 -0.596 RESID 126 (T): CA 65.870 65.870 64.739 1.131 RESID 126 (T): CB 69.050 69.050 69.146 -0.096 RESID 127 (G): N 116.970 116.970 112.501 4.469 RESID 127 (G): C 175.320 175.320 172.156 3.164 RESID 127 (G): CA 45.000 45.000 44.569 0.431 RESID 128 (A): N 124.190 124.190 123.179 1.011 RESID 128 (A): C 177.670 177.670 175.654 2.016 RESID 128 (A): CA 53.640 53.640 50.994 2.646 RESID 128 (A): CB 19.750 19.750 19.468 0.282 RESID 128 (A): H 7.930 7.930 7.007 0.923 RESID 129 (F): N 127.300 127.300 124.966 2.334 RESID 129 (F): C 173.400 173.400 173.361 0.039 RESID 129 (F): CA 56.890 56.890 55.962 0.928 RESID 129 (F): CB 40.520 40.520 40.193 0.327 RESID 129 (F): H 8.550 8.550 8.365 0.185 RESID 130 (F): N 131.220 131.220 120.492 10.728 RESID 130 (F): C 173.550 173.550 174.342 -0.792 RESID 130 (F): CA 53.370 53.370 55.571 -2.200 RESID 130 (F): CB 40.460 40.460 41.244 -0.784 RESID 130 (F): H 8.860 8.860 7.881 0.979 RESID 131 (Q): N 130.230 130.230 125.293 4.937 RESID 131 (Q): C 173.350 173.350 174.842 -1.492 RESID 131 (Q): CA 53.420 53.420 54.879 -1.459 RESID 131 (Q): CB 33.000 33.000 30.351 2.649 RESID 131 (Q): H 8.840 8.840 8.493 0.347 RESID 132 (G): N 112.460 112.460 111.053 1.407 RESID 132 (G): C 172.750 172.750 172.608 0.142 RESID 132 (G): CA 44.470 44.470 44.929 -0.459 RESID 133 (R): N 119.950 119.950 118.812 1.138 RESID 133 (R): C 173.910 173.910 176.020 -2.110 RESID 133 (R): CA 55.870 55.870 55.606 0.264 RESID 133 (R): CB 32.190 32.190 30.086 2.104 RESID 133 (R): H 8.470 8.470 8.169 0.301 RESID 134 (S): N 119.120 119.120 119.529 -0.409 RESID 134 (S): C 174.260 174.260 174.065 0.195 RESID 134 (S): CA 57.140 57.140 58.181 -1.041 RESID 134 (S): CB 63.450 63.450 64.339 -0.889 RESID 134 (S): H 8.680 8.680 8.580 0.100 RESID 135 (L): N 127.740 127.740 127.025 0.715 RESID 135 (L): C 174.990 174.990 176.302 -1.312 RESID 135 (L): CA 53.220 53.220 54.165 -0.945 RESID 135 (L): CB 45.180 45.180 42.281 2.899 RESID 135 (L): H 8.560 8.560 8.882 -0.322 RESID 136 (K): N 118.190 118.190 123.320 -5.130 RESID 136 (K): C 178.030 178.030 176.248 1.782 RESID 136 (K): CA 52.060 52.060 55.648 -3.588 RESID 136 (K): CB 32.010 32.010 33.169 -1.159 RESID 136 (K): H 8.180 8.180 8.419 -0.239 RESID 137 (F): N 121.570 121.570 120.323 1.247 RESID 137 (F): C 176.370 176.370 176.407 -0.037 RESID 137 (F): CA 58.940 58.940 57.975 0.965 RESID 137 (F): CB 39.730 39.730 39.205 0.525 RESID 137 (F): H 7.800 7.800 8.102 -0.302 RESID 138 (Q): N 123.070 123.070 122.519 0.551 RESID 138 (Q): H 8.560 8.560 8.866 -0.306 N HA C CA CB H RESID 39 (A): 0.476 ----- 1.232 1.108 -1.472 -0.231 RESID 40 (S): -3.644 ----- 0.215 3.488 1.648 -0.366 RESID 41 (L): 3.733 ----- -1.865 0.808 1.812 1.005 RESID 42 (L): 1.325 ----- -1.542 -0.821 -1.720 0.536 RESID 43 (S): 2.531 ----- -2.358 0.750 -0.849 0.580 RESID 44 (A): -1.072 ----- -0.690 0.296 -0.553 0.154 RESID 45 (D): -3.250 ----- 0.742 -0.666 1.445 0.179 RESID 46 (L): 0.504 ----- 0.881 0.558 3.006 0.566 RESID 47 (T): 1.186 ----- -0.072 1.461 1.306 0.633 RESID 48 (I): -0.083 ----- -0.506 -0.482 1.657 1.154 RESID 49 (E): 5.481 ----- -1.902 -0.868 -3.202 0.460 RESID 50 (G): 0.048 ----- -2.772 -0.536 ----- -0.058 RESID 51 (G): -6.254 ----- 1.090 -0.489 ----- 0.294 RESID 52 (V): 2.327 ----- 0.231 1.304 0.813 0.393 RESID 53 (T): 5.534 ----- -0.685 0.731 1.430 0.832 RESID 54 (G): 4.842 ----- 0.012 -0.019 ----- 1.034 RESID 55 (E): -1.974 ----- 2.404 -0.505 1.032 0.123 RESID 56 (G): 0.102 ----- 0.982 -0.760 ----- 0.624 RESID 57 (E): 0.204 ----- 1.282 -0.590 0.261 0.576 RESID 58 (L): -2.807 ----- -1.038 -0.403 1.899 0.401 RESID 59 (Q): -0.487 ----- 0.406 -0.321 0.068 0.260 RESID 60 (I): -1.997 ----- 1.188 2.038 -0.656 0.988 RESID 61 (D): -0.446 ----- 1.143 0.653 1.123 0.892 RESID 62 (G): 2.996 ----- -0.918 0.512 ----- -1.243 RESID 63 (V): 2.538 ----- 1.449 1.014 0.747 0.351 RESID 64 (V): -4.744 ----- -0.259 -0.527 2.589 0.911 RESID 65 (K): 1.211 ----- -0.860 0.048 -0.311 1.101 RESID 66 (G): 3.098 ----- -1.977 -1.012 ----- 0.295 RESID 67 (D): -5.809 ----- 1.419 0.863 -2.377 -0.696 RESID 68 (V): 5.062 ----- 0.304 -0.019 -0.481 0.882 RESID 69 (R): 2.958 ----- 1.197 0.215 -0.997 0.689 RESID 70 (V): -9.026 ----- 1.628 -1.862 0.168 0.533 RESID 71 (G): -1.167 ----- 0.896 1.475 ----- -0.432 RESID 72 (R): 0.248 ----- -0.719 0.315 0.286 -0.233 RESID 73 (L): -1.093 ----- 0.505 -1.748 0.396 0.157 RESID 74 (T): -1.128 ----- 0.573 0.174 -0.356 0.469 RESID 75 (V): 2.576 ----- 0.879 0.612 1.073 1.128 RESID 76 (G): 1.326 ----- -0.270 -0.070 ----- -0.072 RESID 77 (E): 2.653 ----- 0.331 2.568 0.415 0.851 RESID 78 (T): -4.011 ----- -0.813 -0.979 1.366 0.070 RESID 79 (G): -0.315 ----- 0.471 -0.699 ----- 0.459 RESID 80 (H): 5.868 ----- -0.297 -0.674 3.095 1.397 RESID 81 (V): 0.367 ----- 1.052 -1.671 0.142 0.613 RESID 82 (E): 2.034 ----- -0.496 -0.807 -2.013 0.404 RESID 83 (G): 2.134 ----- -0.637 -0.701 ----- 0.628 RESID 84 (S): -2.736 ----- -1.162 0.647 0.859 0.229 RESID 85 (V): -5.453 ----- 0.751 -1.862 2.568 0.544 RESID 86 (Y): 1.208 ----- -0.267 0.051 0.822 1.117 RESID 87 (A): -3.568 ----- 1.760 0.089 0.576 -0.299 RESID 88 (E): 1.409 ----- 1.099 1.093 -1.893 0.368 RESID 89 (A): -0.412 ----- 0.915 0.823 -0.398 -0.386 RESID 90 (V): 3.220 ----- 0.696 0.922 0.391 0.414 RESID 91 (E): 4.175 ----- -0.348 1.165 1.147 0.816 RESID 92 (V): -2.383 ----- -0.906 1.085 0.930 1.157 RESID 93 (R): 0.085 ----- 0.896 0.961 -1.079 1.025 RESID 94 (G): 5.201 ----- -1.065 0.862 ----- -1.580 RESID 95 (R): 4.857 ----- 1.377 -1.126 1.392 0.431 RESID 96 (V): -1.607 ----- 0.982 1.687 0.165 0.467 RESID 97 (V): 4.795 ----- 2.180 1.802 -0.075 0.555 RESID 98 (G): 2.047 ----- -0.159 -0.357 ----- -0.344 RESID 99 (A): 1.087 ----- 1.525 0.323 -0.882 0.355 RESID 100 (I): -1.907 ----- 1.360 0.294 0.677 0.694 RESID 101 (T): 1.640 ----- 0.489 0.301 -0.202 0.310 RESID 102 (S): -1.729 ----- -0.095 -0.935 -1.332 0.180 RESID 103 (K): 4.426 ----- 0.753 3.354 -0.891 -0.671 RESID 104 (Q): 0.116 ----- 0.518 0.833 -1.467 -0.260 RESID 105 (V): 2.704 ----- 1.131 0.570 -0.399 0.582 RESID 106 (R): ----- ----- ----- 1.228 0.992 0.367 RESID 107 (L): 0.209 ----- 0.968 -0.470 0.573 0.260 RESID 108 (Y): -2.767 ----- 1.589 1.440 -0.742 -0.100 RESID 109 (G): 2.119 ----- -3.391 1.464 ----- 1.176 RESID 110 (T): -15.899 ----- 1.139 -1.704 2.466 -1.637 RESID 111 (S): 0.412 ----- 1.327 -1.148 4.320 -0.125 RESID 112 (Y): -2.752 ----- 0.295 0.080 -0.729 0.539 RESID 113 (V): 1.440 ----- -1.037 0.820 1.646 1.620 RESID 114 (D): 0.905 ----- 0.626 -1.773 -0.365 0.541 RESID 115 (G): 2.705 ----- -1.272 0.152 ----- 0.545 RESID 116 (D): -5.836 ----- 1.224 -0.845 0.284 -0.675 RESID 117 (I): -4.261 ----- 2.051 0.539 -2.893 1.145 RESID 118 (T): 8.741 ----- 0.830 0.545 -1.747 1.061 RESID 119 (H): -1.996 ----- 0.389 3.383 1.129 -0.099 RESID 120 (E): -1.883 ----- 0.359 0.336 -0.411 -0.750 RESID 121 (Q): 0.749 ----- -1.314 1.402 1.872 1.100 RESID 122 (L): 6.371 ----- -2.632 0.966 0.459 0.342 RESID 123 (A): 1.313 ----- 0.315 -1.978 0.772 -0.194 RESID 124 (M): -2.176 ----- -0.419 0.766 3.655 0.269 RESID 125 (E): 2.310 ----- -0.080 0.413 -0.815 0.441 RESID 126 (T): 2.568 ----- -0.596 1.131 -0.096 ----- RESID 127 (G): 4.469 ----- 3.164 0.431 ----- ----- RESID 128 (A): 1.011 ----- 2.016 2.646 0.282 0.923 RESID 129 (F): 2.334 ----- 0.039 0.928 0.327 0.185 RESID 130 (F): 10.728 ----- -0.792 -2.200 -0.784 0.979 RESID 131 (Q): 4.937 ----- -1.492 -1.459 2.649 0.347 RESID 132 (G): 1.407 ----- 0.142 -0.459 ----- ----- RESID 133 (R): 1.138 ----- -2.110 0.264 2.104 0.301 RESID 134 (S): -0.409 ----- 0.195 -1.041 -0.889 0.100 RESID 135 (L): 0.715 ----- -1.312 -0.945 2.899 -0.322 RESID 136 (K): -5.130 ----- 1.782 -3.588 -1.159 -0.239 RESID 137 (F): 1.247 ----- -0.037 0.965 0.525 -0.302 RESID 138 (Q): 0.551 ----- ----- ----- ----- -0.306 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 99 Average Difference: -0.470 +/- 3.685 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 99 Average Difference: -0.171 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 99 Average Difference: -0.188 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 83 Average Difference: -0.362 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 97 Average Difference: -0.335 +/- 0.602 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.889 0.011 RESID 39 (A): N 130.020 130.020 117.924 12.096 RESID 39 (A): C 177.440 177.440 175.760 1.680 RESID 39 (A): CA 52.380 52.380 51.489 0.892 RESID 39 (A): CB 19.820 19.820 22.054 -2.234 RESID 39 (A): H 8.200 8.200 7.578 0.622 RESID 40 (S): N 115.080 115.080 113.511 1.569 RESID 40 (S): C 173.460 173.460 172.671 0.789 RESID 40 (S): CA 60.040 60.040 57.729 2.311 RESID 40 (S): CB 66.420 66.420 66.539 -0.119 RESID 40 (S): H 7.970 7.970 8.289 -0.319 RESID 41 (L): N 127.860 127.860 123.825 4.035 RESID 41 (L): C 174.130 174.130 176.395 -2.265 RESID 41 (L): CA 54.660 54.660 54.279 0.381 RESID 41 (L): CB 46.300 46.300 42.754 3.546 RESID 41 (L): H 9.490 9.490 8.600 0.890 RESID 42 (L): N 126.730 126.730 128.643 -1.913 RESID 42 (L): C 175.120 175.120 176.273 -1.153 RESID 42 (L): CA 52.710 52.710 53.810 -1.101 RESID 42 (L): CB 41.460 41.460 42.037 -0.577 RESID 42 (L): H 8.640 8.640 8.641 -0.001 RESID 43 (S): N 123.530 123.530 121.509 2.021 RESID 43 (S): C 172.810 172.810 175.188 -2.378 RESID 43 (S): CA 58.990 58.990 59.116 -0.126 RESID 43 (S): CB 64.200 64.200 63.788 0.412 RESID 43 (S): H 9.060 9.060 8.681 0.379 RESID 44 (A): N 119.250 119.250 121.090 -1.840 RESID 44 (A): C 177.720 177.720 178.562 -0.842 RESID 44 (A): CA 54.000 54.000 54.187 -0.187 RESID 44 (A): CB 18.730 18.730 19.318 -0.588 RESID 44 (A): H 8.490 8.490 8.254 0.236 RESID 45 (D): N 114.450 114.450 119.352 -4.902 RESID 45 (D): C 175.800 175.800 175.162 0.638 RESID 45 (D): CA 53.980 53.980 54.785 -0.805 RESID 45 (D): CB 41.680 41.680 39.272 2.408 RESID 45 (D): H 8.080 8.080 8.599 -0.519 RESID 46 (L): N 122.200 122.200 120.547 1.653 RESID 46 (L): C 176.290 176.290 175.411 0.879 RESID 46 (L): CA 54.620 54.620 53.830 0.790 RESID 46 (L): CB 45.960 45.960 44.684 1.276 RESID 46 (L): H 7.860 7.860 7.595 0.265 RESID 47 (T): N 119.850 119.850 113.218 6.632 RESID 47 (T): C 174.140 174.140 174.167 -0.027 RESID 47 (T): CA 61.650 61.650 60.237 1.413 RESID 47 (T): CB 71.210 71.210 70.738 0.472 RESID 47 (T): H 9.000 9.000 8.267 0.733 RESID 48 (I): N 128.090 128.090 126.360 1.730 RESID 48 (I): C 174.810 174.810 175.762 -0.952 RESID 48 (I): CA 59.150 59.150 60.159 -1.009 RESID 48 (I): CB 40.110 40.110 38.136 1.974 RESID 48 (I): H 9.330 9.330 8.306 1.024 RESID 49 (E): N 129.080 129.080 125.422 3.658 RESID 49 (E): C 175.160 175.160 177.011 -1.851 RESID 49 (E): CA 54.500 54.500 55.595 -1.095 RESID 49 (E): CB 30.360 30.360 32.678 -2.318 RESID 49 (E): H 8.830 8.830 8.527 0.303 RESID 50 (G): N 114.250 114.250 113.620 0.630 RESID 50 (G): C 170.510 170.510 173.737 -3.227 RESID 50 (G): CA 45.060 45.060 45.500 -0.440 RESID 50 (G): H 8.320 8.320 8.833 -0.513 RESID 51 (G): N 102.740 102.740 108.488 -5.748 RESID 51 (G): C 174.230 174.230 172.482 1.748 RESID 51 (G): CA 44.880 44.880 45.546 -0.666 RESID 51 (G): H 8.000 8.000 7.633 0.367 RESID 52 (V): N 122.770 122.770 117.969 4.801 RESID 52 (V): C 175.290 175.290 174.398 0.892 RESID 52 (V): CA 61.170 61.170 59.423 1.747 RESID 52 (V): CB 34.950 34.950 35.587 -0.637 RESID 52 (V): H 8.550 8.550 8.070 0.480 RESID 53 (T): N 121.860 121.860 114.092 7.768 RESID 53 (T): C 173.790 173.790 174.349 -0.559 RESID 53 (T): CA 60.580 60.580 59.558 1.022 RESID 53 (T): CB 72.310 72.310 71.689 0.621 RESID 53 (T): H 9.150 9.150 8.145 1.005 RESID 54 (G): N 112.960 112.960 108.650 4.310 RESID 54 (G): C 172.530 172.530 173.396 -0.866 RESID 54 (G): CA 45.870 45.870 45.838 0.032 RESID 54 (G): H 9.080 9.080 8.035 1.045 RESID 55 (E): N 118.200 118.200 120.457 -2.257 RESID 55 (E): C 177.350 177.350 175.137 2.213 RESID 55 (E): CA 56.100 56.100 57.236 -1.136 RESID 55 (E): CB 31.140 31.140 27.991 3.149 RESID 55 (E): H 8.790 8.790 8.108 0.682 RESID 56 (G): N 109.740 109.740 107.558 2.182 RESID 56 (G): C 173.400 173.400 172.711 0.689 RESID 56 (G): CA 44.690 44.690 44.827 -0.137 RESID 56 (G): H 8.580 8.580 7.880 0.700 RESID 57 (E): N 122.180 122.180 122.119 0.061 RESID 57 (E): C 175.970 175.970 175.553 0.417 RESID 57 (E): CA 55.100 55.100 55.513 -0.413 RESID 57 (E): CB 31.770 31.770 30.901 0.869 RESID 57 (E): H 8.810 8.810 8.110 0.700 RESID 58 (L): N 126.040 126.040 124.029 2.011 RESID 58 (L): C 173.100 173.100 174.612 -1.512 RESID 58 (L): CA 53.680 53.680 53.024 0.656 RESID 58 (L): CB 46.440 46.440 44.831 1.609 RESID 58 (L): H 8.720 8.720 8.158 0.562 RESID 59 (Q): N 127.940 127.940 121.464 6.476 RESID 59 (Q): C 174.540 174.540 174.471 0.069 RESID 59 (Q): CA 53.840 53.840 54.129 -0.289 RESID 59 (Q): CB 29.790 29.790 30.355 -0.565 RESID 59 (Q): H 8.400 8.400 8.212 0.188 RESID 60 (I): N 124.610 124.610 128.132 -3.522 RESID 60 (I): C 174.340 174.340 173.523 0.817 RESID 60 (I): CA 61.330 61.330 58.738 2.592 RESID 60 (I): CB 40.750 40.750 41.774 -1.024 RESID 60 (I): H 9.100 9.100 8.574 0.526 RESID 61 (D): N 127.350 127.350 127.078 0.272 RESID 61 (D): C 176.210 176.210 174.700 1.510 RESID 61 (D): CA 53.900 53.900 52.543 1.357 RESID 61 (D): CB 42.480 42.480 40.600 1.880 RESID 61 (D): H 9.070 9.070 8.134 0.936 RESID 62 (G): N 110.340 110.340 107.125 3.215 RESID 62 (G): C 170.870 170.870 172.241 -1.371 RESID 62 (G): CA 45.490 45.490 44.024 1.466 RESID 62 (G): H 6.590 6.590 7.518 -0.928 RESID 63 (V): N 122.570 122.570 119.674 2.896 RESID 63 (V): C 176.030 176.030 174.804 1.226 RESID 63 (V): CA 61.010 61.010 60.399 0.611 RESID 63 (V): CB 34.850 34.850 34.021 0.829 RESID 63 (V): H 8.070 8.070 7.683 0.387 RESID 64 (V): N 125.470 125.470 130.697 -5.227 RESID 64 (V): C 174.410 174.410 174.342 0.068 RESID 64 (V): CA 61.220 61.220 61.627 -0.407 RESID 64 (V): CB 35.690 35.690 32.033 3.657 RESID 64 (V): H 9.010 9.010 8.149 0.861 RESID 65 (K): N 129.120 129.120 127.213 1.907 RESID 65 (K): C 175.120 175.120 176.032 -0.912 RESID 65 (K): CA 54.310 54.310 54.496 -0.186 RESID 65 (K): CB 32.440 32.440 35.374 -2.934 RESID 65 (K): H 9.150 9.150 7.931 1.219 RESID 66 (G): N 115.020 115.020 111.084 3.936 RESID 66 (G): C 170.210 170.210 172.982 -2.772 RESID 66 (G): CA 44.480 44.480 44.423 0.056 RESID 66 (G): H 8.300 8.300 8.291 0.009 RESID 67 (D): N 115.420 115.420 121.636 -6.216 RESID 67 (D): C 176.920 176.920 175.362 1.558 RESID 67 (D): CA 53.330 53.330 53.611 -0.281 RESID 67 (D): CB 41.950 41.950 41.327 0.623 RESID 67 (D): H 7.690 7.690 8.534 -0.844 RESID 68 (V): N 122.440 122.440 122.186 0.254 RESID 68 (V): C 174.450 174.450 173.652 0.798 RESID 68 (V): CA 60.970 60.970 59.579 1.391 RESID 68 (V): CB 35.240 35.240 35.547 -0.307 RESID 68 (V): H 8.930 8.930 7.993 0.937 RESID 69 (R): N 130.610 130.610 127.700 2.910 RESID 69 (R): C 175.150 175.150 174.507 0.643 RESID 69 (R): CA 54.820 54.820 54.441 0.379 RESID 69 (R): CB 32.000 32.000 33.317 -1.317 RESID 69 (R): H 9.110 9.110 8.299 0.811 RESID 70 (V): N 114.530 114.530 123.476 -8.946 RESID 70 (V): C 175.440 175.440 174.145 1.295 RESID 70 (V): CA 58.400 58.400 60.785 -2.385 RESID 70 (V): CB 35.370 35.370 35.785 -0.415 RESID 70 (V): H 8.290 8.290 7.726 0.564 RESID 71 (G): N 108.150 108.150 109.153 -1.003 RESID 71 (G): C 174.710 174.710 173.738 0.972 RESID 71 (G): CA 47.900 47.900 46.214 1.686 RESID 71 (G): H 8.110 8.110 8.503 -0.393 RESID 72 (R): N 120.660 120.660 121.359 -0.699 RESID 72 (R): C 173.620 173.620 174.130 -0.510 RESID 72 (R): CA 55.320 55.320 54.995 0.325 RESID 72 (R): CB 33.780 33.780 32.363 1.417 RESID 72 (R): H 7.690 7.690 7.723 -0.033 RESID 73 (L): N 125.710 125.710 127.909 -2.199 RESID 73 (L): C 175.230 175.230 174.595 0.635 RESID 73 (L): CA 52.550 52.550 53.765 -1.215 RESID 73 (L): CB 46.530 46.530 45.872 0.658 RESID 73 (L): H 8.570 8.570 8.369 0.201 RESID 74 (T): N 123.150 123.150 124.815 -1.665 RESID 74 (T): C 173.670 173.670 173.311 0.359 RESID 74 (T): CA 61.480 61.480 60.873 0.606 RESID 74 (T): CB 70.710 70.710 70.320 0.390 RESID 74 (T): H 8.860 8.860 8.236 0.624 RESID 75 (V): N 127.890 127.890 127.391 0.499 RESID 75 (V): C 176.800 176.800 177.178 -0.378 RESID 75 (V): CA 61.130 61.130 61.651 -0.521 RESID 75 (V): CB 32.840 32.840 30.407 2.433 RESID 75 (V): H 8.910 8.910 7.924 0.986 RESID 76 (G): N 116.590 116.590 116.622 -0.032 RESID 76 (G): C 174.060 174.060 174.560 -0.500 RESID 76 (G): CA 45.230 45.230 45.365 -0.135 RESID 76 (G): H 8.980 8.980 9.024 -0.044 RESID 77 (E): N 121.140 121.140 118.387 2.753 RESID 77 (E): C 178.620 178.620 178.633 -0.013 RESID 77 (E): CA 60.500 60.500 58.047 2.453 RESID 77 (E): CB 30.120 30.120 29.961 0.159 RESID 77 (E): H 9.260 9.260 8.545 0.715 RESID 78 (T): N 105.330 105.330 110.867 -5.537 RESID 78 (T): C 174.990 174.990 175.587 -0.597 RESID 78 (T): CA 62.040 62.040 63.249 -1.209 RESID 78 (T): CB 69.880 69.880 68.498 1.382 RESID 78 (T): H 8.010 8.010 7.794 0.216 RESID 79 (G): N 111.420 111.420 110.919 0.501 RESID 79 (G): C 174.270 174.270 174.369 -0.099 RESID 79 (G): CA 45.250 45.250 46.063 -0.813 RESID 79 (G): H 8.240 8.240 8.465 -0.225 RESID 80 (H): N 123.970 123.970 118.790 5.180 RESID 80 (H): C 173.800 173.800 173.940 -0.140 RESID 80 (H): CA 54.860 54.860 55.448 -0.588 RESID 80 (H): CB 35.070 35.070 30.636 4.434 RESID 80 (H): H 8.860 8.860 7.693 1.167 RESID 81 (V): N 125.720 125.720 125.237 0.483 RESID 81 (V): C 174.580 174.580 173.396 1.184 RESID 81 (V): CA 60.660 60.660 61.996 -1.336 RESID 81 (V): CB 34.860 34.860 34.533 0.327 RESID 81 (V): H 8.900 8.900 8.262 0.638 RESID 82 (E): N 129.500 129.500 128.007 1.493 RESID 82 (E): C 175.200 175.200 175.344 -0.144 RESID 82 (E): CA 53.900 53.900 54.723 -0.823 RESID 82 (E): CB 30.870 30.870 32.737 -1.867 RESID 82 (E): H 9.270 9.270 8.404 0.866 RESID 83 (G): N 114.070 114.070 112.941 1.129 RESID 83 (G): C 171.310 171.310 172.326 -1.016 RESID 83 (G): CA 44.950 44.950 45.138 -0.188 RESID 83 (G): H 8.450 8.450 7.922 0.528 RESID 84 (S): N 113.810 113.810 117.354 -3.544 RESID 84 (S): C 173.140 173.140 173.332 -0.192 RESID 84 (S): CA 57.720 57.720 57.701 0.019 RESID 84 (S): CB 64.950 64.950 64.508 0.441 RESID 84 (S): H 8.320 8.320 8.115 0.205 RESID 85 (V): N 121.060 121.060 126.543 -5.483 RESID 85 (V): C 174.960 174.960 172.918 2.042 RESID 85 (V): CA 60.420 60.420 60.412 0.008 RESID 85 (V): CB 34.900 34.900 34.724 0.176 RESID 85 (V): H 8.730 8.730 7.743 0.987 RESID 86 (Y): N 129.090 129.090 128.860 0.230 RESID 86 (Y): C 174.420 174.420 174.648 -0.228 RESID 86 (Y): CA 56.460 56.460 55.232 1.228 RESID 86 (Y): CB 40.850 40.850 40.091 0.759 RESID 86 (Y): H 9.580 9.580 8.730 0.850 RESID 87 (A): N 122.670 122.670 125.643 -2.973 RESID 87 (A): C 177.320 177.320 175.752 1.568 RESID 87 (A): CA 51.260 51.260 50.736 0.524 RESID 87 (A): CB 22.450 22.450 22.209 0.241 RESID 87 (A): H 8.080 8.080 8.074 0.006 RESID 88 (E): N 120.180 120.180 119.423 0.757 RESID 88 (E): C 177.310 177.310 176.570 0.740 RESID 88 (E): CA 59.190 59.190 58.652 0.538 RESID 88 (E): CB 29.650 29.650 30.974 -1.324 RESID 88 (E): H 8.640 8.640 8.470 0.170 RESID 89 (A): N 118.770 118.770 119.926 -1.156 RESID 89 (A): C 175.890 175.890 175.037 0.853 RESID 89 (A): CA 51.510 51.510 50.673 0.837 RESID 89 (A): CB 22.270 22.270 22.765 -0.495 RESID 89 (A): H 7.340 7.340 7.883 -0.543 RESID 90 (V): N 119.720 119.720 122.590 -2.870 RESID 90 (V): C 174.710 174.710 173.497 1.213 RESID 90 (V): CA 60.520 60.520 60.322 0.198 RESID 90 (V): CB 35.990 35.990 36.569 -0.579 RESID 90 (V): H 8.490 8.490 7.901 0.589 RESID 91 (E): N 128.200 128.200 126.384 1.816 RESID 91 (E): C 175.470 175.470 175.459 0.011 RESID 91 (E): CA 54.790 54.790 54.086 0.704 RESID 91 (E): CB 32.680 32.680 31.601 1.079 RESID 91 (E): H 9.070 9.070 9.009 0.061 RESID 92 (V): N 122.080 122.080 125.075 -2.995 RESID 92 (V): C 174.490 174.490 175.476 -0.986 RESID 92 (V): CA 62.660 62.660 62.214 0.446 RESID 92 (V): CB 33.090 33.090 32.664 0.426 RESID 92 (V): H 9.450 9.450 8.216 1.234 RESID 93 (R): N 123.900 123.900 124.091 -0.191 RESID 93 (R): C 176.280 176.280 174.961 1.319 RESID 93 (R): CA 56.290 56.290 55.218 1.072 RESID 93 (R): CB 30.890 30.890 31.970 -1.080 RESID 93 (R): H 9.200 9.200 8.294 0.905 RESID 94 (G): N 111.100 111.100 105.987 5.113 RESID 94 (G): C 170.710 170.710 172.190 -1.480 RESID 94 (G): CA 45.790 45.790 45.107 0.683 RESID 94 (G): H 6.250 6.250 8.177 -1.927 RESID 95 (R): N 126.190 126.190 119.097 7.093 RESID 95 (R): C 175.570 175.570 174.525 1.045 RESID 95 (R): CA 54.670 54.670 55.903 -1.233 RESID 95 (R): CB 33.920 33.920 32.437 1.483 RESID 95 (R): H 8.140 8.140 7.838 0.302 RESID 96 (V): N 124.800 124.800 123.196 1.604 RESID 96 (V): C 174.070 174.070 173.371 0.699 RESID 96 (V): CA 61.160 61.160 60.578 0.582 RESID 96 (V): CB 35.860 35.860 36.025 -0.165 RESID 96 (V): H 9.430 9.430 8.918 0.512 RESID 97 (V): N 128.010 128.010 124.157 3.853 RESID 97 (V): C 176.430 176.430 174.191 2.239 RESID 97 (V): CA 61.080 61.080 59.748 1.332 RESID 97 (V): CB 33.630 33.630 34.191 -0.561 RESID 97 (V): H 9.260 9.260 8.669 0.591 RESID 98 (G): N 116.340 116.340 114.398 1.942 RESID 98 (G): C 171.770 171.770 172.119 -0.349 RESID 98 (G): CA 45.890 45.890 46.139 -0.249 RESID 98 (G): H 8.600 8.600 8.386 0.214 RESID 99 (A): N 124.110 124.110 123.531 0.579 RESID 99 (A): C 176.060 176.060 174.428 1.632 RESID 99 (A): CA 51.690 51.690 51.593 0.097 RESID 99 (A): CB 21.700 21.700 22.384 -0.684 RESID 99 (A): H 8.110 8.110 7.794 0.316 RESID 100 (I): N 119.340 119.340 122.368 -3.028 RESID 100 (I): C 174.770 174.770 173.224 1.546 RESID 100 (I): CA 60.620 60.620 59.958 0.662 RESID 100 (I): CB 42.320 42.320 41.812 0.508 RESID 100 (I): H 8.910 8.910 8.194 0.716 RESID 101 (T): N 127.010 127.010 124.433 2.577 RESID 101 (T): C 173.980 173.980 173.056 0.924 RESID 101 (T): CA 61.620 61.620 61.289 0.331 RESID 101 (T): CB 69.700 69.700 70.012 -0.312 RESID 101 (T): H 8.950 8.950 8.408 0.542 RESID 102 (S): N 119.870 119.870 121.150 -1.280 RESID 102 (S): C 174.000 174.000 173.212 0.788 RESID 102 (S): CA 56.190 56.190 55.437 0.753 RESID 102 (S): CB 64.710 64.710 65.592 -0.882 RESID 102 (S): H 8.800 8.800 8.372 0.428 RESID 103 (K): N 124.650 124.650 120.752 3.898 RESID 103 (K): C 177.200 177.200 176.534 0.666 RESID 103 (K): CA 61.300 61.300 57.605 3.695 RESID 103 (K): CB 32.510 32.510 33.756 -1.246 RESID 103 (K): H 7.560 7.560 8.280 -0.720 RESID 104 (Q): N 115.370 115.370 118.404 -3.034 RESID 104 (Q): C 174.650 174.650 173.860 0.790 RESID 104 (Q): CA 54.860 54.860 54.707 0.153 RESID 104 (Q): CB 31.880 31.880 32.082 -0.202 RESID 104 (Q): H 7.650 7.650 7.855 -0.205 RESID 105 (V): N 125.510 125.510 126.203 -0.693 RESID 105 (V): C 174.530 174.530 174.397 0.133 RESID 105 (V): CA 60.920 60.920 60.984 -0.064 RESID 105 (V): CB 35.000 35.000 35.589 -0.589 RESID 105 (V): H 8.670 8.670 8.218 0.452 RESID 106 (R): CA 55.050 55.050 54.801 0.249 RESID 106 (R): CB 33.740 33.740 32.471 1.269 RESID 106 (R): H 8.560 8.560 8.320 0.240 RESID 107 (L): N 125.820 125.820 126.594 -0.774 RESID 107 (L): C 176.190 176.190 175.434 0.756 RESID 107 (L): CA 53.570 53.570 54.720 -1.150 RESID 107 (L): CB 41.130 41.130 40.567 0.563 RESID 107 (L): H 8.730 8.730 8.652 0.078 RESID 108 (Y): N 120.870 120.870 123.908 -3.038 RESID 108 (Y): C 178.880 178.880 177.221 1.659 RESID 108 (Y): CA 59.530 59.530 58.337 1.193 RESID 108 (Y): CB 39.780 39.780 40.388 -0.608 RESID 108 (Y): H 8.280 8.280 7.870 0.410 RESID 109 (G): N 112.380 112.380 110.051 2.329 RESID 109 (G): C 172.330 172.330 175.631 -3.301 RESID 109 (G): CA 47.280 47.280 45.835 1.445 RESID 109 (G): H 10.080 10.080 8.614 1.466 RESID 110 (T): N 103.280 103.280 118.198 -14.918 RESID 110 (T): C 175.370 175.370 174.918 0.452 RESID 110 (T): CA 61.220 61.220 61.644 -0.424 RESID 110 (T): CB 70.160 70.160 67.959 2.201 RESID 110 (T): H 6.910 6.910 8.550 -1.640 RESID 111 (S): N 118.040 118.040 117.795 0.245 RESID 111 (S): C 174.740 174.740 173.574 1.166 RESID 111 (S): CA 59.070 59.070 59.552 -0.482 RESID 111 (S): CB 67.870 67.870 63.967 3.903 RESID 111 (S): H 7.960 7.960 7.905 0.055 RESID 112 (Y): N 124.220 124.220 129.572 -5.352 RESID 112 (Y): C 174.090 174.090 173.768 0.322 RESID 112 (Y): CA 57.410 57.410 56.458 0.952 RESID 112 (Y): CB 41.690 41.690 41.666 0.024 RESID 112 (Y): H 8.720 8.720 8.248 0.472 RESID 113 (V): N 129.090 129.090 128.997 0.093 RESID 113 (V): C 173.870 173.870 173.778 0.092 RESID 113 (V): CA 61.040 61.040 60.950 0.090 RESID 113 (V): CB 34.930 34.930 33.087 1.843 RESID 113 (V): H 9.640 9.640 8.271 1.369 RESID 114 (D): N 127.460 127.460 127.154 0.306 RESID 114 (D): C 176.250 176.250 175.424 0.826 RESID 114 (D): CA 51.470 51.470 52.713 -1.243 RESID 114 (D): CB 43.220 43.220 42.880 0.340 RESID 114 (D): H 8.630 8.630 7.917 0.713 RESID 115 (G): N 113.040 113.040 112.076 0.964 RESID 115 (G): C 171.140 171.140 172.168 -1.028 RESID 115 (G): CA 45.150 45.150 45.167 -0.017 RESID 115 (G): H 8.880 8.880 8.077 0.803 RESID 116 (D): N 117.450 117.450 123.071 -5.621 RESID 116 (D): C 176.850 176.850 175.661 1.189 RESID 116 (D): CA 53.360 53.360 53.253 0.107 RESID 116 (D): CB 42.370 42.370 41.854 0.516 RESID 116 (D): H 7.390 7.390 8.173 -0.783 RESID 117 (I): N 121.440 121.440 126.705 -5.265 RESID 117 (I): C 176.780 176.780 174.845 1.935 RESID 117 (I): CA 60.720 60.720 59.907 0.813 RESID 117 (I): CB 38.630 38.630 40.054 -1.424 RESID 117 (I): H 9.200 9.200 8.093 1.107 RESID 118 (T): N 131.550 131.550 122.954 8.596 RESID 118 (T): C 173.630 173.630 172.601 1.029 RESID 118 (T): CA 62.110 62.110 61.283 0.827 RESID 118 (T): CB 67.860 67.860 70.346 -2.486 RESID 118 (T): H 9.560 9.560 8.082 1.478 RESID 119 (H): N 121.300 121.300 122.722 -1.422 RESID 119 (H): C 174.780 174.780 173.328 1.452 RESID 119 (H): CA 55.850 55.850 54.909 0.941 RESID 119 (H): CB 32.550 32.550 30.594 1.956 RESID 119 (H): H 8.290 8.290 8.310 -0.020 RESID 120 (E): N 118.130 118.130 118.728 -0.598 RESID 120 (E): C 177.120 177.120 176.800 0.320 RESID 120 (E): CA 58.780 58.780 57.129 1.651 RESID 120 (E): CB 30.300 30.300 30.560 -0.260 RESID 120 (E): H 7.710 7.710 8.674 -0.964 RESID 121 (Q): N 117.670 117.670 118.733 -1.063 RESID 121 (Q): C 172.760 172.760 174.177 -1.417 RESID 121 (Q): CA 55.880 55.880 54.709 1.171 RESID 121 (Q): CB 32.580 32.580 30.999 1.581 RESID 121 (Q): H 8.950 8.950 7.629 1.321 RESID 122 (L): N 126.250 126.250 119.602 6.648 RESID 122 (L): C 173.300 173.300 175.516 -2.216 RESID 122 (L): CA 53.820 53.820 53.298 0.522 RESID 122 (L): CB 45.450 45.450 44.800 0.650 RESID 122 (L): H 8.660 8.660 8.359 0.301 RESID 123 (A): N 126.670 126.670 125.612 1.058 RESID 123 (A): C 175.940 175.940 175.756 0.184 RESID 123 (A): CA 49.570 49.570 51.556 -1.986 RESID 123 (A): CB 22.350 22.350 22.025 0.325 RESID 123 (A): H 8.090 8.090 8.487 -0.397 RESID 124 (M): N 119.800 119.800 122.392 -2.592 RESID 124 (M): C 174.960 174.960 175.507 -0.547 RESID 124 (M): CA 54.770 54.770 54.707 0.063 RESID 124 (M): CB 37.620 37.620 33.375 4.245 RESID 124 (M): H 8.810 8.810 8.583 0.227 RESID 125 (E): N 125.500 125.500 124.294 1.206 RESID 125 (E): C 175.410 175.410 175.915 -0.505 RESID 125 (E): CA 54.670 54.670 54.509 0.161 RESID 125 (E): CB 31.510 31.510 32.110 -0.600 RESID 125 (E): H 8.760 8.760 8.425 0.335 RESID 126 (T): N 118.440 118.440 115.996 2.444 RESID 126 (T): C 174.300 174.300 174.996 -0.696 RESID 126 (T): CA 65.870 65.870 64.854 1.016 RESID 126 (T): CB 69.050 69.050 69.217 -0.167 RESID 127 (G): N 116.970 116.970 112.304 4.666 RESID 127 (G): C 175.320 175.320 172.587 2.733 RESID 127 (G): CA 45.000 45.000 45.081 -0.081 RESID 128 (A): N 124.190 124.190 122.777 1.413 RESID 128 (A): C 177.670 177.670 175.718 1.952 RESID 128 (A): CA 53.640 53.640 51.309 2.331 RESID 128 (A): CB 19.750 19.750 19.471 0.279 RESID 128 (A): H 7.930 7.930 7.125 0.805 RESID 129 (F): N 127.300 127.300 124.261 3.039 RESID 129 (F): C 173.400 173.400 173.618 -0.218 RESID 129 (F): CA 56.890 56.890 56.944 -0.054 RESID 129 (F): CB 40.520 40.520 41.823 -1.303 RESID 129 (F): H 8.550 8.550 8.727 -0.177 RESID 130 (F): N 131.220 131.220 125.568 5.652 RESID 130 (F): C 173.550 173.550 174.098 -0.548 RESID 130 (F): CA 53.370 53.370 55.912 -2.542 RESID 130 (F): CB 40.460 40.460 41.224 -0.764 RESID 130 (F): H 8.860 8.860 8.935 -0.075 RESID 131 (Q): N 130.230 130.230 126.749 3.481 RESID 131 (Q): C 173.350 173.350 174.235 -0.885 RESID 131 (Q): CA 53.420 53.420 53.898 -0.478 RESID 131 (Q): CB 33.000 33.000 29.733 3.267 RESID 131 (Q): H 8.840 8.840 8.208 0.632 RESID 132 (G): N 112.460 112.460 108.261 4.199 RESID 132 (G): C 172.750 172.750 172.789 -0.039 RESID 132 (G): CA 44.470 44.470 45.014 -0.544 RESID 133 (R): N 119.950 119.950 121.050 -1.100 RESID 133 (R): C 173.910 173.910 175.728 -1.818 RESID 133 (R): CA 55.870 55.870 55.569 0.301 RESID 133 (R): CB 32.190 32.190 30.802 1.389 RESID 133 (R): H 8.470 8.470 8.222 0.248 RESID 134 (S): N 119.120 119.120 120.448 -1.328 RESID 134 (S): C 174.260 174.260 174.120 0.140 RESID 134 (S): CA 57.140 57.140 57.776 -0.636 RESID 134 (S): CB 63.450 63.450 64.288 -0.838 RESID 134 (S): H 8.680 8.680 8.570 0.110 RESID 135 (L): N 127.740 127.740 127.564 0.176 RESID 135 (L): C 174.990 174.990 176.278 -1.288 RESID 135 (L): CA 53.220 53.220 54.120 -0.900 RESID 135 (L): CB 45.180 45.180 43.042 2.138 RESID 135 (L): H 8.560 8.560 8.216 0.344 RESID 136 (K): N 118.190 118.190 123.660 -5.470 RESID 136 (K): C 178.030 178.030 176.190 1.840 RESID 136 (K): CA 52.060 52.060 56.177 -4.117 RESID 136 (K): CB 32.010 32.010 33.277 -1.267 RESID 136 (K): H 8.180 8.180 8.435 -0.255 RESID 137 (F): N 121.570 121.570 120.548 1.022 RESID 137 (F): C 176.370 176.370 175.301 1.069 RESID 137 (F): CA 58.940 58.940 57.912 1.028 RESID 137 (F): CB 39.730 39.730 40.578 -0.848 RESID 137 (F): H 7.800 7.800 8.539 -0.739 RESID 138 (Q): N 123.070 123.070 123.193 -0.123 RESID 138 (Q): H 8.560 8.560 7.174 1.386 N HA C CA CB H RESID 39 (A): 12.096 ----- 1.680 0.892 -2.234 0.622 RESID 40 (S): 1.569 ----- 0.789 2.311 -0.119 -0.319 RESID 41 (L): 4.035 ----- -2.265 0.381 3.546 0.890 RESID 42 (L): -1.913 ----- -1.153 -1.101 -0.577 -0.001 RESID 43 (S): 2.021 ----- -2.378 -0.126 0.412 0.379 RESID 44 (A): -1.840 ----- -0.842 -0.187 -0.588 0.236 RESID 45 (D): -4.902 ----- 0.638 -0.805 2.408 -0.519 RESID 46 (L): 1.653 ----- 0.879 0.790 1.276 0.265 RESID 47 (T): 6.632 ----- -0.027 1.413 0.472 0.733 RESID 48 (I): 1.730 ----- -0.952 -1.009 1.974 1.024 RESID 49 (E): 3.658 ----- -1.851 -1.095 -2.318 0.303 RESID 50 (G): 0.630 ----- -3.227 -0.440 ----- -0.513 RESID 51 (G): -5.748 ----- 1.748 -0.666 ----- 0.367 RESID 52 (V): 4.801 ----- 0.892 1.747 -0.637 0.480 RESID 53 (T): 7.768 ----- -0.559 1.022 0.621 1.005 RESID 54 (G): 4.310 ----- -0.866 0.032 ----- 1.045 RESID 55 (E): -2.257 ----- 2.213 -1.136 3.149 0.682 RESID 56 (G): 2.182 ----- 0.689 -0.137 ----- 0.700 RESID 57 (E): 0.061 ----- 0.417 -0.413 0.869 0.700 RESID 58 (L): 2.011 ----- -1.512 0.656 1.609 0.562 RESID 59 (Q): 6.476 ----- 0.069 -0.289 -0.565 0.188 RESID 60 (I): -3.522 ----- 0.817 2.592 -1.024 0.526 RESID 61 (D): 0.272 ----- 1.510 1.357 1.880 0.936 RESID 62 (G): 3.215 ----- -1.371 1.466 ----- -0.928 RESID 63 (V): 2.896 ----- 1.226 0.611 0.829 0.387 RESID 64 (V): -5.227 ----- 0.068 -0.407 3.657 0.861 RESID 65 (K): 1.907 ----- -0.912 -0.186 -2.934 1.219 RESID 66 (G): 3.936 ----- -2.772 0.056 ----- 0.009 RESID 67 (D): -6.216 ----- 1.558 -0.281 0.623 -0.844 RESID 68 (V): 0.254 ----- 0.798 1.391 -0.307 0.937 RESID 69 (R): 2.910 ----- 0.643 0.379 -1.317 0.811 RESID 70 (V): -8.946 ----- 1.295 -2.385 -0.415 0.564 RESID 71 (G): -1.003 ----- 0.972 1.686 ----- -0.393 RESID 72 (R): -0.699 ----- -0.510 0.325 1.417 -0.033 RESID 73 (L): -2.199 ----- 0.635 -1.215 0.658 0.201 RESID 74 (T): -1.665 ----- 0.359 0.606 0.390 0.624 RESID 75 (V): 0.499 ----- -0.378 -0.521 2.433 0.986 RESID 76 (G): -0.032 ----- -0.500 -0.135 ----- -0.044 RESID 77 (E): 2.753 ----- -0.013 2.453 0.159 0.715 RESID 78 (T): -5.537 ----- -0.597 -1.209 1.382 0.216 RESID 79 (G): 0.501 ----- -0.099 -0.813 ----- -0.225 RESID 80 (H): 5.180 ----- -0.140 -0.588 4.434 1.167 RESID 81 (V): 0.483 ----- 1.184 -1.336 0.327 0.638 RESID 82 (E): 1.493 ----- -0.144 -0.823 -1.867 0.866 RESID 83 (G): 1.129 ----- -1.016 -0.188 ----- 0.528 RESID 84 (S): -3.544 ----- -0.192 0.019 0.441 0.205 RESID 85 (V): -5.483 ----- 2.042 0.008 0.176 0.987 RESID 86 (Y): 0.230 ----- -0.228 1.228 0.759 0.850 RESID 87 (A): -2.973 ----- 1.568 0.524 0.241 0.006 RESID 88 (E): 0.757 ----- 0.740 0.538 -1.324 0.170 RESID 89 (A): -1.156 ----- 0.853 0.837 -0.495 -0.543 RESID 90 (V): -2.870 ----- 1.213 0.198 -0.579 0.589 RESID 91 (E): 1.816 ----- 0.011 0.704 1.079 0.061 RESID 92 (V): -2.995 ----- -0.986 0.446 0.426 1.234 RESID 93 (R): -0.191 ----- 1.319 1.072 -1.080 0.905 RESID 94 (G): 5.113 ----- -1.480 0.683 ----- -1.927 RESID 95 (R): 7.093 ----- 1.045 -1.233 1.483 0.302 RESID 96 (V): 1.604 ----- 0.699 0.582 -0.165 0.512 RESID 97 (V): 3.853 ----- 2.239 1.332 -0.561 0.591 RESID 98 (G): 1.942 ----- -0.349 -0.249 ----- 0.214 RESID 99 (A): 0.579 ----- 1.632 0.097 -0.684 0.316 RESID 100 (I): -3.028 ----- 1.546 0.662 0.508 0.716 RESID 101 (T): 2.577 ----- 0.924 0.331 -0.312 0.542 RESID 102 (S): -1.280 ----- 0.788 0.753 -0.882 0.428 RESID 103 (K): 3.898 ----- 0.666 3.695 -1.246 -0.720 RESID 104 (Q): -3.034 ----- 0.790 0.153 -0.202 -0.205 RESID 105 (V): -0.693 ----- 0.133 -0.064 -0.589 0.452 RESID 106 (R): ----- ----- ----- 0.249 1.269 0.240 RESID 107 (L): -0.774 ----- 0.756 -1.150 0.563 0.078 RESID 108 (Y): -3.038 ----- 1.659 1.193 -0.608 0.410 RESID 109 (G): 2.329 ----- -3.301 1.445 ----- 1.466 RESID 110 (T): -14.918 ----- 0.452 -0.424 2.201 -1.640 RESID 111 (S): 0.245 ----- 1.166 -0.482 3.903 0.055 RESID 112 (Y): -5.352 ----- 0.322 0.952 0.024 0.472 RESID 113 (V): 0.093 ----- 0.092 0.090 1.843 1.369 RESID 114 (D): 0.306 ----- 0.826 -1.243 0.340 0.713 RESID 115 (G): 0.964 ----- -1.028 -0.017 ----- 0.803 RESID 116 (D): -5.621 ----- 1.189 0.107 0.516 -0.783 RESID 117 (I): -5.265 ----- 1.935 0.813 -1.424 1.107 RESID 118 (T): 8.596 ----- 1.029 0.827 -2.486 1.478 RESID 119 (H): -1.422 ----- 1.452 0.941 1.956 -0.020 RESID 120 (E): -0.598 ----- 0.320 1.651 -0.260 -0.964 RESID 121 (Q): -1.063 ----- -1.417 1.171 1.581 1.321 RESID 122 (L): 6.648 ----- -2.216 0.522 0.650 0.301 RESID 123 (A): 1.058 ----- 0.184 -1.986 0.325 -0.397 RESID 124 (M): -2.592 ----- -0.547 0.063 4.245 0.227 RESID 125 (E): 1.206 ----- -0.505 0.161 -0.600 0.335 RESID 126 (T): 2.444 ----- -0.696 1.016 -0.167 ----- RESID 127 (G): 4.666 ----- 2.733 -0.081 ----- ----- RESID 128 (A): 1.413 ----- 1.952 2.331 0.279 0.805 RESID 129 (F): 3.039 ----- -0.218 -0.054 -1.303 -0.177 RESID 130 (F): 5.652 ----- -0.548 -2.542 -0.764 -0.075 RESID 131 (Q): 3.481 ----- -0.885 -0.478 3.267 0.632 RESID 132 (G): 4.199 ----- -0.039 -0.544 ----- ----- RESID 133 (R): -1.100 ----- -1.818 0.301 1.389 0.248 RESID 134 (S): -1.328 ----- 0.140 -0.636 -0.838 0.110 RESID 135 (L): 0.176 ----- -1.288 -0.900 2.138 0.344 RESID 136 (K): -5.470 ----- 1.840 -4.117 -1.267 -0.255 RESID 137 (F): 1.022 ----- 1.069 1.028 -0.848 -0.739 RESID 138 (Q): -0.123 ----- ----- ----- ----- 1.386 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 99 Average Difference: -0.388 +/- 3.951 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 99 Average Difference: -0.168 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 99 Average Difference: -0.174 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 83 Average Difference: -0.392 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 97 Average Difference: -0.341 +/- 0.637 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.765 1.135 RESID 39 (A): N 130.020 130.020 131.230 -1.210 RESID 39 (A): C 177.440 177.440 176.654 0.786 RESID 39 (A): CA 52.380 52.380 50.744 1.636 RESID 39 (A): CB 19.820 19.820 19.111 0.709 RESID 39 (A): H 8.200 8.200 8.476 -0.276 RESID 40 (S): N 115.080 115.080 118.744 -3.664 RESID 40 (S): C 173.460 173.460 173.458 0.002 RESID 40 (S): CA 60.040 60.040 58.109 1.931 RESID 40 (S): CB 66.420 66.420 64.672 1.748 RESID 40 (S): H 7.970 7.970 8.040 -0.070 RESID 41 (L): N 127.860 127.860 127.157 0.703 RESID 41 (L): C 174.130 174.130 175.684 -1.554 RESID 41 (L): CA 54.660 54.660 53.676 0.984 RESID 41 (L): CB 46.300 46.300 43.970 2.330 RESID 41 (L): H 9.490 9.490 8.370 1.120 RESID 42 (L): N 126.730 126.730 127.574 -0.844 RESID 42 (L): C 175.120 175.120 176.193 -1.073 RESID 42 (L): CA 52.710 52.710 53.342 -0.632 RESID 42 (L): CB 41.460 41.460 43.413 -1.953 RESID 42 (L): H 8.640 8.640 8.656 -0.016 RESID 43 (S): N 123.530 123.530 121.508 2.022 RESID 43 (S): C 172.810 172.810 175.244 -2.434 RESID 43 (S): CA 58.990 58.990 58.481 0.509 RESID 43 (S): CB 64.200 64.200 64.102 0.098 RESID 43 (S): H 9.060 9.060 8.651 0.409 RESID 44 (A): N 119.250 119.250 120.328 -1.078 RESID 44 (A): C 177.720 177.720 178.098 -0.378 RESID 44 (A): CA 54.000 54.000 53.690 0.310 RESID 44 (A): CB 18.730 18.730 18.795 -0.065 RESID 44 (A): H 8.490 8.490 8.498 -0.008 RESID 45 (D): N 114.450 114.450 117.514 -3.064 RESID 45 (D): C 175.800 175.800 174.967 0.833 RESID 45 (D): CA 53.980 53.980 54.034 -0.054 RESID 45 (D): CB 41.680 41.680 40.025 1.655 RESID 45 (D): H 8.080 8.080 8.374 -0.294 RESID 46 (L): N 122.200 122.200 119.377 2.823 RESID 46 (L): C 176.290 176.290 175.305 0.985 RESID 46 (L): CA 54.620 54.620 53.838 0.782 RESID 46 (L): CB 45.960 45.960 45.215 0.745 RESID 46 (L): H 7.860 7.860 7.114 0.746 RESID 47 (T): N 119.850 119.850 115.944 3.906 RESID 47 (T): C 174.140 174.140 174.181 -0.041 RESID 47 (T): CA 61.650 61.650 60.264 1.385 RESID 47 (T): CB 71.210 71.210 70.106 1.104 RESID 47 (T): H 9.000 9.000 8.257 0.743 RESID 48 (I): N 128.090 128.090 128.148 -0.058 RESID 48 (I): C 174.810 174.810 175.637 -0.827 RESID 48 (I): CA 59.150 59.150 59.658 -0.508 RESID 48 (I): CB 40.110 40.110 38.430 1.680 RESID 48 (I): H 9.330 9.330 8.153 1.177 RESID 49 (E): N 129.080 129.080 123.595 5.485 RESID 49 (E): C 175.160 175.160 177.448 -2.288 RESID 49 (E): CA 54.500 54.500 55.537 -1.037 RESID 49 (E): CB 30.360 30.360 33.162 -2.802 RESID 49 (E): H 8.830 8.830 8.459 0.371 RESID 50 (G): N 114.250 114.250 114.511 -0.261 RESID 50 (G): C 170.510 170.510 173.901 -3.391 RESID 50 (G): CA 45.060 45.060 45.691 -0.631 RESID 50 (G): H 8.320 8.320 8.901 -0.581 RESID 51 (G): N 102.740 102.740 108.914 -6.174 RESID 51 (G): C 174.230 174.230 172.901 1.329 RESID 51 (G): CA 44.880 44.880 44.994 -0.114 RESID 51 (G): H 8.000 8.000 7.912 0.088 RESID 52 (V): N 122.770 122.770 117.030 5.740 RESID 52 (V): C 175.290 175.290 174.486 0.804 RESID 52 (V): CA 61.170 61.170 60.170 1.000 RESID 52 (V): CB 34.950 34.950 34.971 -0.021 RESID 52 (V): H 8.550 8.550 8.079 0.471 RESID 53 (T): N 121.860 121.860 117.337 4.523 RESID 53 (T): C 173.790 173.790 174.701 -0.911 RESID 53 (T): CA 60.580 60.580 59.722 0.858 RESID 53 (T): CB 72.310 72.310 70.107 2.203 RESID 53 (T): H 9.150 9.150 8.344 0.806 RESID 54 (G): N 112.960 112.960 113.750 -0.790 RESID 54 (G): C 172.530 172.530 172.748 -0.218 RESID 54 (G): CA 45.870 45.870 45.921 -0.051 RESID 54 (G): H 9.080 9.080 8.441 0.639 RESID 55 (E): N 118.200 118.200 125.451 -7.251 RESID 55 (E): C 177.350 177.350 175.852 1.498 RESID 55 (E): CA 56.100 56.100 57.162 -1.062 RESID 55 (E): CB 31.140 31.140 29.743 1.397 RESID 55 (E): H 8.790 8.790 8.620 0.170 RESID 56 (G): N 109.740 109.740 112.709 -2.969 RESID 56 (G): C 173.400 173.400 172.594 0.806 RESID 56 (G): CA 44.690 44.690 44.447 0.243 RESID 56 (G): H 8.580 8.580 7.788 0.792 RESID 57 (E): N 122.180 122.180 121.888 0.292 RESID 57 (E): C 175.970 175.970 174.695 1.275 RESID 57 (E): CA 55.100 55.100 55.724 -0.624 RESID 57 (E): CB 31.770 31.770 31.239 0.531 RESID 57 (E): H 8.810 8.810 8.175 0.635 RESID 58 (L): N 126.040 126.040 128.622 -2.582 RESID 58 (L): C 173.100 173.100 174.161 -1.061 RESID 58 (L): CA 53.680 53.680 53.829 -0.149 RESID 58 (L): CB 46.440 46.440 44.302 2.138 RESID 58 (L): H 8.720 8.720 8.540 0.180 RESID 59 (Q): N 127.940 127.940 128.646 -0.706 RESID 59 (Q): C 174.540 174.540 174.182 0.358 RESID 59 (Q): CA 53.840 53.840 54.164 -0.324 RESID 59 (Q): CB 29.790 29.790 30.391 -0.601 RESID 59 (Q): H 8.400 8.400 8.433 -0.033 RESID 60 (I): N 124.610 124.610 126.745 -2.135 RESID 60 (I): C 174.340 174.340 173.085 1.255 RESID 60 (I): CA 61.330 61.330 58.908 2.422 RESID 60 (I): CB 40.750 40.750 42.194 -1.444 RESID 60 (I): H 9.100 9.100 8.487 0.613 RESID 61 (D): N 127.350 127.350 125.244 2.106 RESID 61 (D): C 176.210 176.210 174.469 1.741 RESID 61 (D): CA 53.900 53.900 52.565 1.335 RESID 61 (D): CB 42.480 42.480 40.712 1.768 RESID 61 (D): H 9.070 9.070 8.201 0.869 RESID 62 (G): N 110.340 110.340 107.240 3.100 RESID 62 (G): C 170.870 170.870 172.216 -1.346 RESID 62 (G): CA 45.490 45.490 44.167 1.323 RESID 62 (G): H 6.590 6.590 7.612 -1.022 RESID 63 (V): N 122.570 122.570 120.409 2.161 RESID 63 (V): C 176.030 176.030 174.850 1.180 RESID 63 (V): CA 61.010 61.010 60.415 0.595 RESID 63 (V): CB 34.850 34.850 34.207 0.643 RESID 63 (V): H 8.070 8.070 7.705 0.365 RESID 64 (V): N 125.470 125.470 127.081 -1.611 RESID 64 (V): C 174.410 174.410 173.838 0.572 RESID 64 (V): CA 61.220 61.220 60.208 1.012 RESID 64 (V): CB 35.690 35.690 32.559 3.131 RESID 64 (V): H 9.010 9.010 8.153 0.857 RESID 65 (K): N 129.120 129.120 127.811 1.309 RESID 65 (K): C 175.120 175.120 176.130 -1.010 RESID 65 (K): CA 54.310 54.310 54.819 -0.509 RESID 65 (K): CB 32.440 32.440 34.981 -2.541 RESID 65 (K): H 9.150 9.150 7.942 1.208 RESID 66 (G): N 115.020 115.020 112.004 3.016 RESID 66 (G): C 170.210 170.210 172.021 -1.811 RESID 66 (G): CA 44.480 44.480 44.932 -0.452 RESID 66 (G): H 8.300 8.300 8.012 0.288 RESID 67 (D): N 115.420 115.420 123.655 -8.235 RESID 67 (D): C 176.920 176.920 175.379 1.541 RESID 67 (D): CA 53.330 53.330 52.879 0.451 RESID 67 (D): CB 41.950 41.950 42.716 -0.766 RESID 67 (D): H 7.690 7.690 8.257 -0.567 RESID 68 (V): N 122.440 122.440 125.009 -2.569 RESID 68 (V): C 174.450 174.450 174.468 -0.018 RESID 68 (V): CA 60.970 60.970 61.131 -0.161 RESID 68 (V): CB 35.240 35.240 33.707 1.533 RESID 68 (V): H 8.930 8.930 8.174 0.756 RESID 69 (R): N 130.610 130.610 128.080 2.530 RESID 69 (R): C 175.150 175.150 174.236 0.914 RESID 69 (R): CA 54.820 54.820 54.751 0.070 RESID 69 (R): CB 32.000 32.000 32.815 -0.815 RESID 69 (R): H 9.110 9.110 8.377 0.733 RESID 70 (V): N 114.530 114.530 124.282 -9.752 RESID 70 (V): C 175.440 175.440 174.819 0.621 RESID 70 (V): CA 58.400 58.400 60.774 -2.374 RESID 70 (V): CB 35.370 35.370 36.522 -1.152 RESID 70 (V): H 8.290 8.290 7.765 0.525 RESID 71 (G): N 108.150 108.150 110.701 -2.551 RESID 71 (G): C 174.710 174.710 173.601 1.109 RESID 71 (G): CA 47.900 47.900 46.815 1.085 RESID 71 (G): H 8.110 8.110 8.574 -0.464 RESID 72 (R): N 120.660 120.660 119.934 0.726 RESID 72 (R): C 173.620 173.620 174.406 -0.786 RESID 72 (R): CA 55.320 55.320 54.524 0.796 RESID 72 (R): CB 33.780 33.780 32.377 1.403 RESID 72 (R): H 7.690 7.690 7.745 -0.055 RESID 73 (L): N 125.710 125.710 127.028 -1.318 RESID 73 (L): C 175.230 175.230 175.059 0.171 RESID 73 (L): CA 52.550 52.550 53.548 -0.998 RESID 73 (L): CB 46.530 46.530 44.755 1.775 RESID 73 (L): H 8.570 8.570 8.410 0.160 RESID 74 (T): N 123.150 123.150 124.284 -1.134 RESID 74 (T): C 173.670 173.670 173.641 0.029 RESID 74 (T): CA 61.480 61.480 61.449 0.031 RESID 74 (T): CB 70.710 70.710 69.639 1.071 RESID 74 (T): H 8.860 8.860 8.596 0.264 RESID 75 (V): N 127.890 127.890 127.992 -0.102 RESID 75 (V): C 176.800 176.800 177.010 -0.210 RESID 75 (V): CA 61.130 61.130 62.068 -0.938 RESID 75 (V): CB 32.840 32.840 31.422 1.419 RESID 75 (V): H 8.910 8.910 7.874 1.036 RESID 76 (G): N 116.590 116.590 115.975 0.615 RESID 76 (G): C 174.060 174.060 174.484 -0.424 RESID 76 (G): CA 45.230 45.230 44.867 0.363 RESID 76 (G): H 8.980 8.980 9.115 -0.135 RESID 77 (E): N 121.140 121.140 118.246 2.894 RESID 77 (E): C 178.620 178.620 178.330 0.290 RESID 77 (E): CA 60.500 60.500 58.232 2.268 RESID 77 (E): CB 30.120 30.120 29.956 0.164 RESID 77 (E): H 9.260 9.260 8.509 0.751 RESID 78 (T): N 105.330 105.330 113.736 -8.406 RESID 78 (T): C 174.990 174.990 175.400 -0.410 RESID 78 (T): CA 62.040 62.040 64.284 -2.244 RESID 78 (T): CB 69.880 69.880 68.389 1.491 RESID 78 (T): H 8.010 8.010 8.018 -0.008 RESID 79 (G): N 111.420 111.420 109.301 2.119 RESID 79 (G): C 174.270 174.270 174.536 -0.266 RESID 79 (G): CA 45.250 45.250 46.103 -0.853 RESID 79 (G): H 8.240 8.240 8.335 -0.095 RESID 80 (H): N 123.970 123.970 118.302 5.668 RESID 80 (H): C 173.800 173.800 173.750 0.050 RESID 80 (H): CA 54.860 54.860 54.971 -0.111 RESID 80 (H): CB 35.070 35.070 31.027 4.043 RESID 80 (H): H 8.860 8.860 7.630 1.230 RESID 81 (V): N 125.720 125.720 125.830 -0.110 RESID 81 (V): C 174.580 174.580 173.850 0.730 RESID 81 (V): CA 60.660 60.660 62.291 -1.631 RESID 81 (V): CB 34.860 34.860 34.572 0.288 RESID 81 (V): H 8.900 8.900 8.135 0.765 RESID 82 (E): N 129.500 129.500 127.288 2.212 RESID 82 (E): C 175.200 175.200 175.582 -0.382 RESID 82 (E): CA 53.900 53.900 55.085 -1.185 RESID 82 (E): CB 30.870 30.870 32.328 -1.458 RESID 82 (E): H 9.270 9.270 8.185 1.085 RESID 83 (G): N 114.070 114.070 111.056 3.014 RESID 83 (G): C 171.310 171.310 172.506 -1.196 RESID 83 (G): CA 44.950 44.950 45.159 -0.209 RESID 83 (G): H 8.450 8.450 8.242 0.208 RESID 84 (S): N 113.810 113.810 117.794 -3.984 RESID 84 (S): C 173.140 173.140 173.656 -0.516 RESID 84 (S): CA 57.720 57.720 57.964 -0.244 RESID 84 (S): CB 64.950 64.950 64.202 0.748 RESID 84 (S): H 8.320 8.320 8.111 0.209 RESID 85 (V): N 121.060 121.060 126.456 -5.396 RESID 85 (V): C 174.960 174.960 174.079 0.881 RESID 85 (V): CA 60.420 60.420 61.576 -1.156 RESID 85 (V): CB 34.900 34.900 32.667 2.232 RESID 85 (V): H 8.730 8.730 7.909 0.821 RESID 86 (Y): N 129.090 129.090 127.853 1.237 RESID 86 (Y): C 174.420 174.420 174.744 -0.324 RESID 86 (Y): CA 56.460 56.460 55.886 0.574 RESID 86 (Y): CB 40.850 40.850 40.350 0.500 RESID 86 (Y): H 9.580 9.580 8.819 0.761 RESID 87 (A): N 122.670 122.670 125.848 -3.178 RESID 87 (A): C 177.320 177.320 175.512 1.808 RESID 87 (A): CA 51.260 51.260 51.495 -0.235 RESID 87 (A): CB 22.450 22.450 21.560 0.890 RESID 87 (A): H 8.080 8.080 8.225 -0.145 RESID 88 (E): N 120.180 120.180 118.916 1.264 RESID 88 (E): C 177.310 177.310 176.173 1.137 RESID 88 (E): CA 59.190 59.190 58.650 0.540 RESID 88 (E): CB 29.650 29.650 31.052 -1.402 RESID 88 (E): H 8.640 8.640 8.229 0.411 RESID 89 (A): N 118.770 118.770 118.758 0.012 RESID 89 (A): C 175.890 175.890 175.102 0.788 RESID 89 (A): CA 51.510 51.510 50.672 0.838 RESID 89 (A): CB 22.270 22.270 22.838 -0.568 RESID 89 (A): H 7.340 7.340 7.927 -0.587 RESID 90 (V): N 119.720 119.720 117.184 2.536 RESID 90 (V): C 174.710 174.710 174.178 0.532 RESID 90 (V): CA 60.520 60.520 61.471 -0.951 RESID 90 (V): CB 35.990 35.990 35.021 0.969 RESID 90 (V): H 8.490 8.490 8.016 0.474 RESID 91 (E): N 128.200 128.200 128.390 -0.190 RESID 91 (E): C 175.470 175.470 176.318 -0.848 RESID 91 (E): CA 54.790 54.790 54.600 0.190 RESID 91 (E): CB 32.680 32.680 30.679 2.001 RESID 91 (E): H 9.070 9.070 8.503 0.567 RESID 92 (V): N 122.080 122.080 120.377 1.703 RESID 92 (V): C 174.490 174.490 174.588 -0.098 RESID 92 (V): CA 62.660 62.660 60.819 1.841 RESID 92 (V): CB 33.090 33.090 33.507 -0.417 RESID 92 (V): H 9.450 9.450 7.991 1.459 RESID 93 (R): N 123.900 123.900 123.355 0.545 RESID 93 (R): C 176.280 176.280 175.015 1.265 RESID 93 (R): CA 56.290 56.290 55.401 0.889 RESID 93 (R): CB 30.890 30.890 31.757 -0.867 RESID 93 (R): H 9.200 9.200 8.179 1.021 RESID 94 (G): N 111.100 111.100 105.777 5.323 RESID 94 (G): C 170.710 170.710 172.279 -1.569 RESID 94 (G): CA 45.790 45.790 44.834 0.956 RESID 94 (G): H 6.250 6.250 8.047 -1.797 RESID 95 (R): N 126.190 126.190 120.077 6.113 RESID 95 (R): C 175.570 175.570 175.206 0.364 RESID 95 (R): CA 54.670 54.670 55.749 -1.079 RESID 95 (R): CB 33.920 33.920 32.595 1.325 RESID 95 (R): H 8.140 8.140 7.786 0.354 RESID 96 (V): N 124.800 124.800 124.882 -0.082 RESID 96 (V): C 174.070 174.070 174.406 -0.336 RESID 96 (V): CA 61.160 61.160 60.566 0.594 RESID 96 (V): CB 35.860 35.860 32.555 3.305 RESID 96 (V): H 9.430 9.430 9.160 0.270 RESID 97 (V): N 128.010 128.010 126.768 1.242 RESID 97 (V): C 176.430 176.430 175.510 0.920 RESID 97 (V): CA 61.080 61.080 60.766 0.314 RESID 97 (V): CB 33.630 33.630 31.622 2.008 RESID 97 (V): H 9.260 9.260 8.332 0.927 RESID 98 (G): N 116.340 116.340 116.162 0.178 RESID 98 (G): C 171.770 171.770 172.144 -0.374 RESID 98 (G): CA 45.890 45.890 46.151 -0.261 RESID 98 (G): H 8.600 8.600 7.879 0.721 RESID 99 (A): N 124.110 124.110 123.268 0.842 RESID 99 (A): C 176.060 176.060 174.934 1.126 RESID 99 (A): CA 51.690 51.690 51.458 0.232 RESID 99 (A): CB 21.700 21.700 22.340 -0.640 RESID 99 (A): H 8.110 8.110 7.724 0.386 RESID 100 (I): N 119.340 119.340 115.939 3.401 RESID 100 (I): C 174.770 174.770 173.642 1.128 RESID 100 (I): CA 60.620 60.620 59.925 0.695 RESID 100 (I): CB 42.320 42.320 41.830 0.490 RESID 100 (I): H 8.910 8.910 8.140 0.770 RESID 101 (T): N 127.010 127.010 121.387 5.623 RESID 101 (T): C 173.980 173.980 173.713 0.267 RESID 101 (T): CA 61.620 61.620 61.468 0.152 RESID 101 (T): CB 69.700 69.700 70.481 -0.781 RESID 101 (T): H 8.950 8.950 8.777 0.173 RESID 102 (S): N 119.870 119.870 120.919 -1.049 RESID 102 (S): C 174.000 174.000 173.613 0.387 RESID 102 (S): CA 56.190 56.190 56.825 -0.635 RESID 102 (S): CB 64.710 64.710 66.835 -2.125 RESID 102 (S): H 8.800 8.800 8.252 0.548 RESID 103 (K): N 124.650 124.650 120.939 3.711 RESID 103 (K): C 177.200 177.200 177.129 0.071 RESID 103 (K): CA 61.300 61.300 57.898 3.402 RESID 103 (K): CB 32.510 32.510 33.535 -1.025 RESID 103 (K): H 7.560 7.560 8.335 -0.775 RESID 104 (Q): N 115.370 115.370 116.701 -1.331 RESID 104 (Q): C 174.650 174.650 174.744 -0.094 RESID 104 (Q): CA 54.860 54.860 54.535 0.325 RESID 104 (Q): CB 31.880 31.880 33.431 -1.551 RESID 104 (Q): H 7.650 7.650 8.260 -0.610 RESID 105 (V): N 125.510 125.510 122.002 3.508 RESID 105 (V): C 174.530 174.530 174.239 0.291 RESID 105 (V): CA 60.920 60.920 61.993 -1.073 RESID 105 (V): CB 35.000 35.000 35.420 -0.420 RESID 105 (V): H 8.670 8.670 8.188 0.482 RESID 106 (R): CA 55.050 55.050 54.227 0.822 RESID 106 (R): CB 33.740 33.740 33.377 0.363 RESID 106 (R): H 8.560 8.560 8.565 -0.005 RESID 107 (L): N 125.820 125.820 125.711 0.109 RESID 107 (L): C 176.190 176.190 175.341 0.849 RESID 107 (L): CA 53.570 53.570 54.180 -0.610 RESID 107 (L): CB 41.130 41.130 41.085 0.045 RESID 107 (L): H 8.730 8.730 8.117 0.613 RESID 108 (Y): N 120.870 120.870 124.182 -3.312 RESID 108 (Y): C 178.880 178.880 176.925 1.955 RESID 108 (Y): CA 59.530 59.530 58.365 1.165 RESID 108 (Y): CB 39.780 39.780 40.691 -0.912 RESID 108 (Y): H 8.280 8.280 8.321 -0.041 RESID 109 (G): N 112.380 112.380 109.370 3.010 RESID 109 (G): C 172.330 172.330 174.912 -2.582 RESID 109 (G): CA 47.280 47.280 45.334 1.946 RESID 109 (G): H 10.080 10.080 8.802 1.278 RESID 110 (T): N 103.280 103.280 112.655 -9.375 RESID 110 (T): C 175.370 175.370 174.894 0.476 RESID 110 (T): CA 61.220 61.220 61.291 -0.071 RESID 110 (T): CB 70.160 70.160 68.306 1.854 RESID 110 (T): H 6.910 6.910 8.483 -1.573 RESID 111 (S): N 118.040 118.040 116.556 1.484 RESID 111 (S): C 174.740 174.740 173.431 1.309 RESID 111 (S): CA 59.070 59.070 59.172 -0.102 RESID 111 (S): CB 67.870 67.870 63.847 4.023 RESID 111 (S): H 7.960 7.960 7.486 0.474 RESID 112 (Y): N 124.220 124.220 119.318 4.902 RESID 112 (Y): C 174.090 174.090 173.736 0.354 RESID 112 (Y): CA 57.410 57.410 57.851 -0.441 RESID 112 (Y): CB 41.690 41.690 43.399 -1.709 RESID 112 (Y): H 8.720 8.720 8.715 0.005 RESID 113 (V): N 129.090 129.090 126.000 3.090 RESID 113 (V): C 173.870 173.870 174.203 -0.333 RESID 113 (V): CA 61.040 61.040 61.275 -0.235 RESID 113 (V): CB 34.930 34.930 34.591 0.339 RESID 113 (V): H 9.640 9.640 8.089 1.551 RESID 114 (D): N 127.460 127.460 126.368 1.092 RESID 114 (D): C 176.250 176.250 175.313 0.937 RESID 114 (D): CA 51.470 51.470 52.820 -1.350 RESID 114 (D): CB 43.220 43.220 43.110 0.110 RESID 114 (D): H 8.630 8.630 8.229 0.401 RESID 115 (G): N 113.040 113.040 110.981 2.059 RESID 115 (G): C 171.140 171.140 172.429 -1.289 RESID 115 (G): CA 45.150 45.150 45.137 0.013 RESID 115 (G): H 8.880 8.880 8.071 0.809 RESID 116 (D): N 117.450 117.450 122.727 -5.277 RESID 116 (D): C 176.850 176.850 175.539 1.311 RESID 116 (D): CA 53.360 53.360 53.120 0.240 RESID 116 (D): CB 42.370 42.370 41.628 0.742 RESID 116 (D): H 7.390 7.390 7.993 -0.603 RESID 117 (I): N 121.440 121.440 125.905 -4.465 RESID 117 (I): C 176.780 176.780 174.991 1.789 RESID 117 (I): CA 60.720 60.720 59.888 0.832 RESID 117 (I): CB 38.630 38.630 40.928 -2.298 RESID 117 (I): H 9.200 9.200 8.159 1.041 RESID 118 (T): N 131.550 131.550 122.001 9.549 RESID 118 (T): C 173.630 173.630 173.074 0.556 RESID 118 (T): CA 62.110 62.110 61.572 0.538 RESID 118 (T): CB 67.860 67.860 69.576 -1.716 RESID 118 (T): H 9.560 9.560 8.344 1.216 RESID 119 (H): N 121.300 121.300 122.352 -1.052 RESID 119 (H): C 174.780 174.780 174.223 0.557 RESID 119 (H): CA 55.850 55.850 53.225 2.625 RESID 119 (H): CB 32.550 32.550 33.060 -0.510 RESID 119 (H): H 8.290 8.290 7.919 0.371 RESID 120 (E): N 118.130 118.130 118.342 -0.212 RESID 120 (E): C 177.120 177.120 176.933 0.187 RESID 120 (E): CA 58.780 58.780 57.265 1.515 RESID 120 (E): CB 30.300 30.300 30.796 -0.496 RESID 120 (E): H 7.710 7.710 8.721 -1.011 RESID 121 (Q): N 117.670 117.670 117.815 -0.145 RESID 121 (Q): C 172.760 172.760 174.265 -1.505 RESID 121 (Q): CA 55.880 55.880 54.854 1.026 RESID 121 (Q): CB 32.580 32.580 31.222 1.358 RESID 121 (Q): H 8.950 8.950 7.940 1.010 RESID 122 (L): N 126.250 126.250 117.679 8.571 RESID 122 (L): C 173.300 173.300 175.236 -1.936 RESID 122 (L): CA 53.820 53.820 53.061 0.759 RESID 122 (L): CB 45.450 45.450 45.806 -0.356 RESID 122 (L): H 8.660 8.660 8.202 0.458 RESID 123 (A): N 126.670 126.670 123.954 2.716 RESID 123 (A): C 175.940 175.940 174.984 0.956 RESID 123 (A): CA 49.570 49.570 51.294 -1.724 RESID 123 (A): CB 22.350 22.350 22.163 0.187 RESID 123 (A): H 8.090 8.090 9.017 -0.927 RESID 124 (M): N 119.800 119.800 120.057 -0.257 RESID 124 (M): C 174.960 174.960 175.125 -0.165 RESID 124 (M): CA 54.770 54.770 53.669 1.101 RESID 124 (M): CB 37.620 37.620 33.988 3.632 RESID 124 (M): H 8.810 8.810 8.336 0.474 RESID 125 (E): N 125.500 125.500 123.540 1.960 RESID 125 (E): C 175.410 175.410 175.748 -0.338 RESID 125 (E): CA 54.670 54.670 54.007 0.663 RESID 125 (E): CB 31.510 31.510 31.321 0.189 RESID 125 (E): H 8.760 8.760 8.061 0.699 RESID 126 (T): N 118.440 118.440 115.625 2.815 RESID 126 (T): C 174.300 174.300 175.035 -0.735 RESID 126 (T): CA 65.870 65.870 64.288 1.582 RESID 126 (T): CB 69.050 69.050 68.918 0.132 RESID 127 (G): N 116.970 116.970 112.208 4.762 RESID 127 (G): C 175.320 175.320 172.829 2.491 RESID 127 (G): CA 45.000 45.000 44.652 0.348 RESID 128 (A): N 124.190 124.190 123.675 0.515 RESID 128 (A): C 177.670 177.670 175.654 2.016 RESID 128 (A): CA 53.640 53.640 51.211 2.429 RESID 128 (A): CB 19.750 19.750 19.495 0.255 RESID 128 (A): H 7.930 7.930 7.272 0.658 RESID 129 (F): N 127.300 127.300 125.857 1.443 RESID 129 (F): C 173.400 173.400 173.009 0.391 RESID 129 (F): CA 56.890 56.890 56.356 0.534 RESID 129 (F): CB 40.520 40.520 41.086 -0.566 RESID 129 (F): H 8.550 8.550 7.922 0.628 RESID 130 (F): N 131.220 131.220 120.373 10.847 RESID 130 (F): C 173.550 173.550 174.052 -0.502 RESID 130 (F): CA 53.370 53.370 55.498 -2.128 RESID 130 (F): CB 40.460 40.460 41.617 -1.157 RESID 130 (F): H 8.860 8.860 7.971 0.889 RESID 131 (Q): N 130.230 130.230 124.793 5.437 RESID 131 (Q): C 173.350 173.350 174.621 -1.271 RESID 131 (Q): CA 53.420 53.420 54.481 -1.061 RESID 131 (Q): CB 33.000 33.000 30.310 2.690 RESID 131 (Q): H 8.840 8.840 8.560 0.280 RESID 132 (G): N 112.460 112.460 110.259 2.201 RESID 132 (G): C 172.750 172.750 173.096 -0.346 RESID 132 (G): CA 44.470 44.470 45.035 -0.565 RESID 133 (R): N 119.950 119.950 119.864 0.086 RESID 133 (R): C 173.910 173.910 175.729 -1.819 RESID 133 (R): CA 55.870 55.870 55.582 0.288 RESID 133 (R): CB 32.190 32.190 30.488 1.702 RESID 133 (R): H 8.470 8.470 8.250 0.220 RESID 134 (S): N 119.120 119.120 119.684 -0.564 RESID 134 (S): C 174.260 174.260 174.026 0.234 RESID 134 (S): CA 57.140 57.140 57.346 -0.206 RESID 134 (S): CB 63.450 63.450 63.975 -0.525 RESID 134 (S): H 8.680 8.680 8.684 -0.004 RESID 135 (L): N 127.740 127.740 129.576 -1.836 RESID 135 (L): C 174.990 174.990 175.788 -0.798 RESID 135 (L): CA 53.220 53.220 54.041 -0.821 RESID 135 (L): CB 45.180 45.180 42.208 2.972 RESID 135 (L): H 8.560 8.560 8.381 0.179 RESID 136 (K): N 118.190 118.190 123.580 -5.390 RESID 136 (K): C 178.030 178.030 176.328 1.702 RESID 136 (K): CA 52.060 52.060 55.394 -3.334 RESID 136 (K): CB 32.010 32.010 33.446 -1.436 RESID 136 (K): H 8.180 8.180 8.429 -0.249 RESID 137 (F): N 121.570 121.570 125.155 -3.585 RESID 137 (F): C 176.370 176.370 175.680 0.690 RESID 137 (F): CA 58.940 58.940 57.356 1.584 RESID 137 (F): CB 39.730 39.730 40.378 -0.648 RESID 137 (F): H 7.800 7.800 8.368 -0.568 RESID 138 (Q): N 123.070 123.070 121.359 1.711 RESID 138 (Q): H 8.560 8.560 6.690 1.870 N HA C CA CB H RESID 39 (A): -1.210 ----- 0.786 1.636 0.709 -0.276 RESID 40 (S): -3.664 ----- 0.002 1.931 1.748 -0.070 RESID 41 (L): 0.703 ----- -1.554 0.984 2.330 1.120 RESID 42 (L): -0.844 ----- -1.073 -0.632 -1.953 -0.016 RESID 43 (S): 2.022 ----- -2.434 0.509 0.098 0.409 RESID 44 (A): -1.078 ----- -0.378 0.310 -0.065 -0.008 RESID 45 (D): -3.064 ----- 0.833 -0.054 1.655 -0.294 RESID 46 (L): 2.823 ----- 0.985 0.782 0.745 0.746 RESID 47 (T): 3.906 ----- -0.041 1.385 1.104 0.743 RESID 48 (I): -0.058 ----- -0.827 -0.508 1.680 1.177 RESID 49 (E): 5.485 ----- -2.288 -1.037 -2.802 0.371 RESID 50 (G): -0.261 ----- -3.391 -0.631 ----- -0.581 RESID 51 (G): -6.174 ----- 1.329 -0.114 ----- 0.088 RESID 52 (V): 5.740 ----- 0.804 1.000 -0.021 0.471 RESID 53 (T): 4.523 ----- -0.911 0.858 2.203 0.806 RESID 54 (G): -0.790 ----- -0.218 -0.051 ----- 0.639 RESID 55 (E): -7.251 ----- 1.498 -1.062 1.397 0.170 RESID 56 (G): -2.969 ----- 0.806 0.243 ----- 0.792 RESID 57 (E): 0.292 ----- 1.275 -0.624 0.531 0.635 RESID 58 (L): -2.582 ----- -1.061 -0.149 2.138 0.180 RESID 59 (Q): -0.706 ----- 0.358 -0.324 -0.601 -0.033 RESID 60 (I): -2.135 ----- 1.255 2.422 -1.444 0.613 RESID 61 (D): 2.106 ----- 1.741 1.335 1.768 0.869 RESID 62 (G): 3.100 ----- -1.346 1.323 ----- -1.022 RESID 63 (V): 2.161 ----- 1.180 0.595 0.643 0.365 RESID 64 (V): -1.611 ----- 0.572 1.012 3.131 0.857 RESID 65 (K): 1.309 ----- -1.010 -0.509 -2.541 1.208 RESID 66 (G): 3.016 ----- -1.811 -0.452 ----- 0.288 RESID 67 (D): -8.235 ----- 1.541 0.451 -0.766 -0.567 RESID 68 (V): -2.569 ----- -0.018 -0.161 1.533 0.756 RESID 69 (R): 2.530 ----- 0.914 0.070 -0.815 0.733 RESID 70 (V): -9.752 ----- 0.621 -2.374 -1.152 0.525 RESID 71 (G): -2.551 ----- 1.109 1.085 ----- -0.464 RESID 72 (R): 0.726 ----- -0.786 0.796 1.403 -0.055 RESID 73 (L): -1.318 ----- 0.171 -0.998 1.775 0.160 RESID 74 (T): -1.134 ----- 0.029 0.031 1.071 0.264 RESID 75 (V): -0.102 ----- -0.210 -0.938 1.419 1.036 RESID 76 (G): 0.615 ----- -0.424 0.363 ----- -0.135 RESID 77 (E): 2.894 ----- 0.290 2.268 0.164 0.751 RESID 78 (T): -8.406 ----- -0.410 -2.244 1.491 -0.008 RESID 79 (G): 2.119 ----- -0.266 -0.853 ----- -0.095 RESID 80 (H): 5.668 ----- 0.050 -0.111 4.043 1.230 RESID 81 (V): -0.110 ----- 0.730 -1.631 0.288 0.765 RESID 82 (E): 2.212 ----- -0.382 -1.185 -1.458 1.085 RESID 83 (G): 3.014 ----- -1.196 -0.209 ----- 0.208 RESID 84 (S): -3.984 ----- -0.516 -0.244 0.748 0.209 RESID 85 (V): -5.396 ----- 0.881 -1.156 2.232 0.821 RESID 86 (Y): 1.237 ----- -0.324 0.574 0.500 0.761 RESID 87 (A): -3.178 ----- 1.808 -0.235 0.890 -0.145 RESID 88 (E): 1.264 ----- 1.137 0.540 -1.402 0.411 RESID 89 (A): 0.012 ----- 0.788 0.838 -0.568 -0.587 RESID 90 (V): 2.536 ----- 0.532 -0.951 0.969 0.474 RESID 91 (E): -0.190 ----- -0.848 0.190 2.001 0.567 RESID 92 (V): 1.703 ----- -0.098 1.841 -0.417 1.459 RESID 93 (R): 0.545 ----- 1.265 0.889 -0.867 1.021 RESID 94 (G): 5.323 ----- -1.569 0.956 ----- -1.797 RESID 95 (R): 6.113 ----- 0.364 -1.079 1.325 0.354 RESID 96 (V): -0.082 ----- -0.336 0.594 3.305 0.270 RESID 97 (V): 1.242 ----- 0.920 0.314 2.008 0.927 RESID 98 (G): 0.178 ----- -0.374 -0.261 ----- 0.721 RESID 99 (A): 0.842 ----- 1.126 0.232 -0.640 0.386 RESID 100 (I): 3.401 ----- 1.128 0.695 0.490 0.770 RESID 101 (T): 5.623 ----- 0.267 0.152 -0.781 0.173 RESID 102 (S): -1.049 ----- 0.387 -0.635 -2.125 0.548 RESID 103 (K): 3.711 ----- 0.071 3.402 -1.025 -0.775 RESID 104 (Q): -1.331 ----- -0.094 0.325 -1.551 -0.610 RESID 105 (V): 3.508 ----- 0.291 -1.073 -0.420 0.482 RESID 106 (R): ----- ----- ----- 0.822 0.363 -0.005 RESID 107 (L): 0.109 ----- 0.849 -0.610 0.045 0.613 RESID 108 (Y): -3.312 ----- 1.955 1.165 -0.912 -0.041 RESID 109 (G): 3.010 ----- -2.582 1.946 ----- 1.278 RESID 110 (T): -9.375 ----- 0.476 -0.071 1.854 -1.573 RESID 111 (S): 1.484 ----- 1.309 -0.102 4.023 0.474 RESID 112 (Y): 4.902 ----- 0.354 -0.441 -1.709 0.005 RESID 113 (V): 3.090 ----- -0.333 -0.235 0.339 1.551 RESID 114 (D): 1.092 ----- 0.937 -1.350 0.110 0.401 RESID 115 (G): 2.059 ----- -1.289 0.013 ----- 0.809 RESID 116 (D): -5.277 ----- 1.311 0.240 0.742 -0.603 RESID 117 (I): -4.465 ----- 1.789 0.832 -2.298 1.041 RESID 118 (T): 9.549 ----- 0.556 0.538 -1.716 1.216 RESID 119 (H): -1.052 ----- 0.557 2.625 -0.510 0.371 RESID 120 (E): -0.212 ----- 0.187 1.515 -0.496 -1.011 RESID 121 (Q): -0.145 ----- -1.505 1.026 1.358 1.010 RESID 122 (L): 8.571 ----- -1.936 0.759 -0.356 0.458 RESID 123 (A): 2.716 ----- 0.956 -1.724 0.187 -0.927 RESID 124 (M): -0.257 ----- -0.165 1.101 3.632 0.474 RESID 125 (E): 1.960 ----- -0.338 0.663 0.189 0.699 RESID 126 (T): 2.815 ----- -0.735 1.582 0.132 ----- RESID 127 (G): 4.762 ----- 2.491 0.348 ----- ----- RESID 128 (A): 0.515 ----- 2.016 2.429 0.255 0.658 RESID 129 (F): 1.443 ----- 0.391 0.534 -0.566 0.628 RESID 130 (F): 10.847 ----- -0.502 -2.128 -1.157 0.889 RESID 131 (Q): 5.437 ----- -1.271 -1.061 2.690 0.280 RESID 132 (G): 2.201 ----- -0.346 -0.565 ----- ----- RESID 133 (R): 0.086 ----- -1.819 0.288 1.702 0.220 RESID 134 (S): -0.564 ----- 0.234 -0.206 -0.525 -0.004 RESID 135 (L): -1.836 ----- -0.798 -0.821 2.972 0.179 RESID 136 (K): -5.390 ----- 1.702 -3.334 -1.436 -0.249 RESID 137 (F): -3.585 ----- 0.690 1.584 -0.648 -0.568 RESID 138 (Q): 1.711 ----- ----- ----- ----- 1.870 DATA CS_STAT_INFO N RMS: 3.778 ppm Count: 99 Average Difference: -0.437 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 99 Average Difference: -0.100 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 99 Average Difference: -0.180 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.585 ppm Count: 83 Average Difference: -0.414 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 97 Average Difference: -0.340 +/- 0.649 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.271 1.629 RESID 39 (A): N 130.020 130.020 122.860 7.160 RESID 39 (A): C 177.440 177.440 178.199 -0.759 RESID 39 (A): CA 52.380 52.380 50.997 1.383 RESID 39 (A): CB 19.820 19.820 19.102 0.718 RESID 39 (A): H 8.200 8.200 7.969 0.231 RESID 40 (S): N 115.080 115.080 118.833 -3.753 RESID 40 (S): C 173.460 173.460 173.584 -0.124 RESID 40 (S): CA 60.040 60.040 58.328 1.712 RESID 40 (S): CB 66.420 66.420 63.972 2.448 RESID 40 (S): H 7.970 7.970 8.237 -0.267 RESID 41 (L): N 127.860 127.860 124.723 3.137 RESID 41 (L): C 174.130 174.130 175.436 -1.306 RESID 41 (L): CA 54.660 54.660 54.074 0.586 RESID 41 (L): CB 46.300 46.300 44.443 1.857 RESID 41 (L): H 9.490 9.490 8.307 1.183 RESID 42 (L): N 126.730 126.730 129.533 -2.803 RESID 42 (L): C 175.120 175.120 176.422 -1.302 RESID 42 (L): CA 52.710 52.710 53.189 -0.479 RESID 42 (L): CB 41.460 41.460 42.617 -1.157 RESID 42 (L): H 8.640 8.640 8.349 0.291 RESID 43 (S): N 123.530 123.530 122.561 0.969 RESID 43 (S): C 172.810 172.810 175.146 -2.336 RESID 43 (S): CA 58.990 58.990 58.574 0.416 RESID 43 (S): CB 64.200 64.200 63.939 0.261 RESID 43 (S): H 9.060 9.060 8.641 0.419 RESID 44 (A): N 119.250 119.250 121.132 -1.882 RESID 44 (A): C 177.720 177.720 179.592 -1.872 RESID 44 (A): CA 54.000 54.000 53.821 0.179 RESID 44 (A): CB 18.730 18.730 18.859 -0.129 RESID 44 (A): H 8.490 8.490 8.366 0.124 RESID 45 (D): N 114.450 114.450 118.086 -3.636 RESID 45 (D): C 175.800 175.800 174.887 0.913 RESID 45 (D): CA 53.980 53.980 54.233 -0.253 RESID 45 (D): CB 41.680 41.680 40.089 1.591 RESID 45 (D): H 8.080 8.080 8.557 -0.477 RESID 46 (L): N 122.200 122.200 119.653 2.547 RESID 46 (L): C 176.290 176.290 174.622 1.668 RESID 46 (L): CA 54.620 54.620 54.464 0.156 RESID 46 (L): CB 45.960 45.960 45.747 0.213 RESID 46 (L): H 7.860 7.860 7.268 0.592 RESID 47 (T): N 119.850 119.850 119.234 0.616 RESID 47 (T): C 174.140 174.140 173.946 0.194 RESID 47 (T): CA 61.650 61.650 60.045 1.605 RESID 47 (T): CB 71.210 71.210 70.471 0.739 RESID 47 (T): H 9.000 9.000 8.273 0.727 RESID 48 (I): N 128.090 128.090 125.960 2.130 RESID 48 (I): C 174.810 174.810 174.232 0.578 RESID 48 (I): CA 59.150 59.150 59.775 -0.625 RESID 48 (I): CB 40.110 40.110 39.736 0.374 RESID 48 (I): H 9.330 9.330 8.173 1.157 RESID 49 (E): N 129.080 129.080 124.863 4.217 RESID 49 (E): C 175.160 175.160 177.095 -1.935 RESID 49 (E): CA 54.500 54.500 55.034 -0.534 RESID 49 (E): CB 30.360 30.360 33.237 -2.877 RESID 49 (E): H 8.830 8.830 8.222 0.608 RESID 50 (G): N 114.250 114.250 114.130 0.120 RESID 50 (G): C 170.510 170.510 173.119 -2.609 RESID 50 (G): CA 45.060 45.060 45.179 -0.119 RESID 50 (G): H 8.320 8.320 8.241 0.079 RESID 51 (G): N 102.740 102.740 109.061 -6.321 RESID 51 (G): C 174.230 174.230 173.254 0.976 RESID 51 (G): CA 44.880 44.880 45.160 -0.280 RESID 51 (G): H 8.000 8.000 7.975 0.025 RESID 52 (V): N 122.770 122.770 124.359 -1.589 RESID 52 (V): C 175.290 175.290 174.723 0.567 RESID 52 (V): CA 61.170 61.170 60.397 0.773 RESID 52 (V): CB 34.950 34.950 34.418 0.532 RESID 52 (V): H 8.550 8.550 8.071 0.479 RESID 53 (T): N 121.860 121.860 121.156 0.704 RESID 53 (T): C 173.790 173.790 174.131 -0.341 RESID 53 (T): CA 60.580 60.580 59.947 0.633 RESID 53 (T): CB 72.310 72.310 70.266 2.044 RESID 53 (T): H 9.150 9.150 8.286 0.864 RESID 54 (G): N 112.960 112.960 112.115 0.845 RESID 54 (G): C 172.530 172.530 172.114 0.416 RESID 54 (G): CA 45.870 45.870 45.541 0.329 RESID 54 (G): H 9.080 9.080 7.910 1.170 RESID 55 (E): N 118.200 118.200 117.416 0.784 RESID 55 (E): C 177.350 177.350 175.078 2.272 RESID 55 (E): CA 56.100 56.100 56.203 -0.103 RESID 55 (E): CB 31.140 31.140 29.070 2.070 RESID 55 (E): H 8.790 8.790 8.617 0.173 RESID 56 (G): N 109.740 109.740 109.431 0.309 RESID 56 (G): C 173.400 173.400 172.562 0.838 RESID 56 (G): CA 44.690 44.690 45.848 -1.158 RESID 56 (G): H 8.580 8.580 7.821 0.759 RESID 57 (E): N 122.180 122.180 122.810 -0.630 RESID 57 (E): C 175.970 175.970 174.582 1.388 RESID 57 (E): CA 55.100 55.100 55.578 -0.478 RESID 57 (E): CB 31.770 31.770 30.997 0.773 RESID 57 (E): H 8.810 8.810 8.173 0.637 RESID 58 (L): N 126.040 126.040 128.210 -2.170 RESID 58 (L): C 173.100 173.100 174.878 -1.778 RESID 58 (L): CA 53.680 53.680 53.351 0.329 RESID 58 (L): CB 46.440 46.440 43.191 3.249 RESID 58 (L): H 8.720 8.720 8.231 0.489 RESID 59 (Q): N 127.940 127.940 128.508 -0.568 RESID 59 (Q): C 174.540 174.540 174.109 0.431 RESID 59 (Q): CA 53.840 53.840 54.359 -0.519 RESID 59 (Q): CB 29.790 29.790 29.295 0.495 RESID 59 (Q): H 8.400 8.400 8.251 0.149 RESID 60 (I): N 124.610 124.610 126.661 -2.051 RESID 60 (I): C 174.340 174.340 173.070 1.270 RESID 60 (I): CA 61.330 61.330 59.242 2.088 RESID 60 (I): CB 40.750 40.750 41.388 -0.638 RESID 60 (I): H 9.100 9.100 8.290 0.810 RESID 61 (D): N 127.350 127.350 127.431 -0.081 RESID 61 (D): C 176.210 176.210 175.090 1.120 RESID 61 (D): CA 53.900 53.900 53.245 0.655 RESID 61 (D): CB 42.480 42.480 41.273 1.207 RESID 61 (D): H 9.070 9.070 8.219 0.851 RESID 62 (G): N 110.340 110.340 107.239 3.101 RESID 62 (G): C 170.870 170.870 172.410 -1.540 RESID 62 (G): CA 45.490 45.490 44.285 1.205 RESID 62 (G): H 6.590 6.590 7.717 -1.127 RESID 63 (V): N 122.570 122.570 117.147 5.423 RESID 63 (V): C 176.030 176.030 174.658 1.372 RESID 63 (V): CA 61.010 61.010 59.628 1.382 RESID 63 (V): CB 34.850 34.850 32.811 2.039 RESID 63 (V): H 8.070 8.070 7.733 0.337 RESID 64 (V): N 125.470 125.470 128.641 -3.171 RESID 64 (V): C 174.410 174.410 174.354 0.056 RESID 64 (V): CA 61.220 61.220 61.956 -0.736 RESID 64 (V): CB 35.690 35.690 32.961 2.729 RESID 64 (V): H 9.010 9.010 7.959 1.051 RESID 65 (K): N 129.120 129.120 128.931 0.189 RESID 65 (K): C 175.120 175.120 175.551 -0.431 RESID 65 (K): CA 54.310 54.310 54.439 -0.129 RESID 65 (K): CB 32.440 32.440 33.625 -1.185 RESID 65 (K): H 9.150 9.150 8.053 1.097 RESID 66 (G): N 115.020 115.020 113.445 1.575 RESID 66 (G): C 170.210 170.210 172.080 -1.870 RESID 66 (G): CA 44.480 44.480 45.463 -0.983 RESID 66 (G): H 8.300 8.300 7.761 0.539 RESID 67 (D): N 115.420 115.420 121.484 -6.064 RESID 67 (D): C 176.920 176.920 175.200 1.720 RESID 67 (D): CA 53.330 53.330 52.258 1.071 RESID 67 (D): CB 41.950 41.950 44.444 -2.494 RESID 67 (D): H 7.690 7.690 8.365 -0.675 RESID 68 (V): N 122.440 122.440 118.636 3.804 RESID 68 (V): C 174.450 174.450 174.161 0.289 RESID 68 (V): CA 60.970 60.970 61.086 -0.116 RESID 68 (V): CB 35.240 35.240 35.052 0.188 RESID 68 (V): H 8.930 8.930 7.981 0.949 RESID 69 (R): N 130.610 130.610 128.521 2.089 RESID 69 (R): C 175.150 175.150 173.937 1.213 RESID 69 (R): CA 54.820 54.820 54.550 0.270 RESID 69 (R): CB 32.000 32.000 33.082 -1.082 RESID 69 (R): H 9.110 9.110 8.403 0.707 RESID 70 (V): N 114.530 114.530 123.071 -8.541 RESID 70 (V): C 175.440 175.440 173.991 1.449 RESID 70 (V): CA 58.400 58.400 60.096 -1.696 RESID 70 (V): CB 35.370 35.370 34.805 0.565 RESID 70 (V): H 8.290 8.290 7.617 0.673 RESID 71 (G): N 108.150 108.150 109.163 -1.013 RESID 71 (G): C 174.710 174.710 173.912 0.798 RESID 71 (G): CA 47.900 47.900 46.266 1.634 RESID 71 (G): H 8.110 8.110 8.529 -0.419 RESID 72 (R): N 120.660 120.660 120.088 0.572 RESID 72 (R): C 173.620 173.620 174.380 -0.760 RESID 72 (R): CA 55.320 55.320 55.025 0.295 RESID 72 (R): CB 33.780 33.780 33.407 0.373 RESID 72 (R): H 7.690 7.690 8.227 -0.537 RESID 73 (L): N 125.710 125.710 126.402 -0.692 RESID 73 (L): C 175.230 175.230 174.751 0.479 RESID 73 (L): CA 52.550 52.550 53.698 -1.148 RESID 73 (L): CB 46.530 46.530 45.727 0.803 RESID 73 (L): H 8.570 8.570 8.324 0.246 RESID 74 (T): N 123.150 123.150 121.558 1.592 RESID 74 (T): C 173.670 173.670 174.156 -0.486 RESID 74 (T): CA 61.480 61.480 60.044 1.436 RESID 74 (T): CB 70.710 70.710 70.058 0.652 RESID 74 (T): H 8.860 8.860 9.186 -0.326 RESID 75 (V): N 127.890 127.890 126.394 1.496 RESID 75 (V): C 176.800 176.800 177.114 -0.314 RESID 75 (V): CA 61.130 61.130 61.987 -0.857 RESID 75 (V): CB 32.840 32.840 30.274 2.566 RESID 75 (V): H 8.910 8.910 8.508 0.402 RESID 76 (G): N 116.590 116.590 115.980 0.610 RESID 76 (G): C 174.060 174.060 174.515 -0.455 RESID 76 (G): CA 45.230 45.230 45.580 -0.349 RESID 76 (G): H 8.980 8.980 9.148 -0.168 RESID 77 (E): N 121.140 121.140 118.546 2.594 RESID 77 (E): C 178.620 178.620 178.327 0.293 RESID 77 (E): CA 60.500 60.500 58.211 2.289 RESID 77 (E): CB 30.120 30.120 29.784 0.336 RESID 77 (E): H 9.260 9.260 8.228 1.032 RESID 78 (T): N 105.330 105.330 109.644 -4.314 RESID 78 (T): C 174.990 174.990 175.505 -0.515 RESID 78 (T): CA 62.040 62.040 63.139 -1.099 RESID 78 (T): CB 69.880 69.880 68.173 1.707 RESID 78 (T): H 8.010 8.010 7.962 0.048 RESID 79 (G): N 111.420 111.420 110.938 0.482 RESID 79 (G): C 174.270 174.270 174.294 -0.024 RESID 79 (G): CA 45.250 45.250 45.947 -0.696 RESID 79 (G): H 8.240 8.240 8.359 -0.119 RESID 80 (H): N 123.970 123.970 118.332 5.638 RESID 80 (H): C 173.800 173.800 173.976 -0.176 RESID 80 (H): CA 54.860 54.860 54.444 0.416 RESID 80 (H): CB 35.070 35.070 30.971 4.099 RESID 80 (H): H 8.860 8.860 7.556 1.304 RESID 81 (V): N 125.720 125.720 126.310 -0.590 RESID 81 (V): C 174.580 174.580 173.518 1.062 RESID 81 (V): CA 60.660 60.660 62.574 -1.914 RESID 81 (V): CB 34.860 34.860 34.810 0.050 RESID 81 (V): H 8.900 8.900 8.311 0.589 RESID 82 (E): N 129.500 129.500 127.700 1.800 RESID 82 (E): C 175.200 175.200 175.543 -0.343 RESID 82 (E): CA 53.900 53.900 55.146 -1.246 RESID 82 (E): CB 30.870 30.870 32.825 -1.954 RESID 82 (E): H 9.270 9.270 8.562 0.708 RESID 83 (G): N 114.070 114.070 111.416 2.654 RESID 83 (G): C 171.310 171.310 172.416 -1.106 RESID 83 (G): CA 44.950 44.950 45.197 -0.247 RESID 83 (G): H 8.450 8.450 7.957 0.493 RESID 84 (S): N 113.810 113.810 117.155 -3.345 RESID 84 (S): C 173.140 173.140 173.871 -0.731 RESID 84 (S): CA 57.720 57.720 58.105 -0.385 RESID 84 (S): CB 64.950 64.950 65.036 -0.086 RESID 84 (S): H 8.320 8.320 8.292 0.028 RESID 85 (V): N 121.060 121.060 123.235 -2.175 RESID 85 (V): C 174.960 174.960 173.682 1.278 RESID 85 (V): CA 60.420 60.420 62.014 -1.594 RESID 85 (V): CB 34.900 34.900 33.869 1.031 RESID 85 (V): H 8.730 8.730 7.916 0.814 RESID 86 (Y): N 129.090 129.090 127.616 1.474 RESID 86 (Y): C 174.420 174.420 174.646 -0.226 RESID 86 (Y): CA 56.460 56.460 55.996 0.464 RESID 86 (Y): CB 40.850 40.850 40.352 0.498 RESID 86 (Y): H 9.580 9.580 8.847 0.733 RESID 87 (A): N 122.670 122.670 125.625 -2.955 RESID 87 (A): C 177.320 177.320 175.880 1.440 RESID 87 (A): CA 51.260 51.260 51.004 0.256 RESID 87 (A): CB 22.450 22.450 22.018 0.432 RESID 87 (A): H 8.080 8.080 8.344 -0.264 RESID 88 (E): N 120.180 120.180 118.570 1.610 RESID 88 (E): C 177.310 177.310 176.511 0.799 RESID 88 (E): CA 59.190 59.190 57.421 1.769 RESID 88 (E): CB 29.650 29.650 30.958 -1.308 RESID 88 (E): H 8.640 8.640 8.517 0.123 RESID 89 (A): N 118.770 118.770 119.364 -0.594 RESID 89 (A): C 175.890 175.890 175.150 0.740 RESID 89 (A): CA 51.510 51.510 50.912 0.598 RESID 89 (A): CB 22.270 22.270 22.887 -0.617 RESID 89 (A): H 7.340 7.340 7.767 -0.427 RESID 90 (V): N 119.720 119.720 121.125 -1.405 RESID 90 (V): C 174.710 174.710 173.468 1.242 RESID 90 (V): CA 60.520 60.520 60.878 -0.358 RESID 90 (V): CB 35.990 35.990 35.769 0.221 RESID 90 (V): H 8.490 8.490 8.105 0.385 RESID 91 (E): N 128.200 128.200 128.398 -0.198 RESID 91 (E): C 175.470 175.470 175.586 -0.116 RESID 91 (E): CA 54.790 54.790 54.387 0.403 RESID 91 (E): CB 32.680 32.680 32.876 -0.196 RESID 91 (E): H 9.070 9.070 9.181 -0.111 RESID 92 (V): N 122.080 122.080 123.915 -1.835 RESID 92 (V): C 174.490 174.490 174.919 -0.429 RESID 92 (V): CA 62.660 62.660 61.031 1.629 RESID 92 (V): CB 33.090 33.090 33.252 -0.162 RESID 92 (V): H 9.450 9.450 8.344 1.106 RESID 93 (R): N 123.900 123.900 124.373 -0.473 RESID 93 (R): C 176.280 176.280 174.899 1.381 RESID 93 (R): CA 56.290 56.290 55.224 1.066 RESID 93 (R): CB 30.890 30.890 32.230 -1.340 RESID 93 (R): H 9.200 9.200 8.280 0.920 RESID 94 (G): N 111.100 111.100 105.612 5.488 RESID 94 (G): C 170.710 170.710 172.051 -1.341 RESID 94 (G): CA 45.790 45.790 44.853 0.937 RESID 94 (G): H 6.250 6.250 8.114 -1.864 RESID 95 (R): N 126.190 126.190 119.491 6.699 RESID 95 (R): C 175.570 175.570 174.744 0.826 RESID 95 (R): CA 54.670 54.670 55.706 -1.036 RESID 95 (R): CB 33.920 33.920 32.804 1.116 RESID 95 (R): H 8.140 8.140 7.769 0.371 RESID 96 (V): N 124.800 124.800 123.230 1.570 RESID 96 (V): C 174.070 174.070 173.394 0.676 RESID 96 (V): CA 61.160 61.160 60.345 0.815 RESID 96 (V): CB 35.860 35.860 35.014 0.846 RESID 96 (V): H 9.430 9.430 8.932 0.498 RESID 97 (V): N 128.010 128.010 124.873 3.137 RESID 97 (V): C 176.430 176.430 174.855 1.575 RESID 97 (V): CA 61.080 61.080 59.150 1.930 RESID 97 (V): CB 33.630 33.630 31.830 1.800 RESID 97 (V): H 9.260 9.260 8.747 0.513 RESID 98 (G): N 116.340 116.340 115.389 0.951 RESID 98 (G): C 171.770 171.770 172.088 -0.318 RESID 98 (G): CA 45.890 45.890 46.319 -0.429 RESID 98 (G): H 8.600 8.600 8.029 0.571 RESID 99 (A): N 124.110 124.110 123.446 0.664 RESID 99 (A): C 176.060 176.060 174.733 1.327 RESID 99 (A): CA 51.690 51.690 51.871 -0.181 RESID 99 (A): CB 21.700 21.700 22.008 -0.308 RESID 99 (A): H 8.110 8.110 7.710 0.400 RESID 100 (I): N 119.340 119.340 116.247 3.093 RESID 100 (I): C 174.770 174.770 173.510 1.260 RESID 100 (I): CA 60.620 60.620 59.658 0.962 RESID 100 (I): CB 42.320 42.320 41.818 0.502 RESID 100 (I): H 8.910 8.910 8.145 0.765 RESID 101 (T): N 127.010 127.010 121.263 5.747 RESID 101 (T): C 173.980 173.980 173.308 0.672 RESID 101 (T): CA 61.620 61.620 61.529 0.091 RESID 101 (T): CB 69.700 69.700 70.884 -1.184 RESID 101 (T): H 8.950 8.950 8.891 0.059 RESID 102 (S): N 119.870 119.870 120.108 -0.238 RESID 102 (S): C 174.000 174.000 173.239 0.761 RESID 102 (S): CA 56.190 56.190 56.055 0.135 RESID 102 (S): CB 64.710 64.710 66.066 -1.356 RESID 102 (S): H 8.800 8.800 8.297 0.503 RESID 103 (K): N 124.650 124.650 120.980 3.670 RESID 103 (K): C 177.200 177.200 176.144 1.056 RESID 103 (K): CA 61.300 61.300 56.797 4.503 RESID 103 (K): CB 32.510 32.510 33.502 -0.992 RESID 103 (K): H 7.560 7.560 8.511 -0.951 RESID 104 (Q): N 115.370 115.370 118.604 -3.234 RESID 104 (Q): C 174.650 174.650 173.822 0.828 RESID 104 (Q): CA 54.860 54.860 54.801 0.059 RESID 104 (Q): CB 31.880 31.880 32.468 -0.588 RESID 104 (Q): H 7.650 7.650 7.867 -0.217 RESID 105 (V): N 125.510 125.510 126.374 -0.864 RESID 105 (V): C 174.530 174.530 174.443 0.087 RESID 105 (V): CA 60.920 60.920 61.429 -0.509 RESID 105 (V): CB 35.000 35.000 34.300 0.700 RESID 105 (V): H 8.670 8.670 8.397 0.273 RESID 106 (R): CA 55.050 55.050 54.277 0.773 RESID 106 (R): CB 33.740 33.740 32.282 1.458 RESID 106 (R): H 8.560 8.560 8.502 0.058 RESID 107 (L): N 125.820 125.820 126.923 -1.103 RESID 107 (L): C 176.190 176.190 175.374 0.816 RESID 107 (L): CA 53.570 53.570 54.123 -0.553 RESID 107 (L): CB 41.130 41.130 40.848 0.282 RESID 107 (L): H 8.730 8.730 8.011 0.719 RESID 108 (Y): N 120.870 120.870 123.365 -2.495 RESID 108 (Y): C 178.880 178.880 177.309 1.571 RESID 108 (Y): CA 59.530 59.530 58.489 1.041 RESID 108 (Y): CB 39.780 39.780 39.909 -0.129 RESID 108 (Y): H 8.280 8.280 7.679 0.601 RESID 109 (G): N 112.380 112.380 109.597 2.783 RESID 109 (G): C 172.330 172.330 175.253 -2.923 RESID 109 (G): CA 47.280 47.280 45.503 1.777 RESID 109 (G): H 10.080 10.080 8.827 1.253 RESID 110 (T): N 103.280 103.280 118.682 -15.402 RESID 110 (T): C 175.370 175.370 174.921 0.449 RESID 110 (T): CA 61.220 61.220 62.626 -1.406 RESID 110 (T): CB 70.160 70.160 67.497 2.663 RESID 110 (T): H 6.910 6.910 8.557 -1.647 RESID 111 (S): N 118.040 118.040 116.709 1.331 RESID 111 (S): C 174.740 174.740 173.640 1.100 RESID 111 (S): CA 59.070 59.070 59.283 -0.213 RESID 111 (S): CB 67.870 67.870 63.936 3.934 RESID 111 (S): H 7.960 7.960 7.954 0.006 RESID 112 (Y): N 124.220 124.220 125.299 -1.079 RESID 112 (Y): C 174.090 174.090 173.651 0.439 RESID 112 (Y): CA 57.410 57.410 56.917 0.493 RESID 112 (Y): CB 41.690 41.690 42.491 -0.801 RESID 112 (Y): H 8.720 8.720 8.567 0.153 RESID 113 (V): N 129.090 129.090 127.326 1.764 RESID 113 (V): C 173.870 173.870 174.267 -0.397 RESID 113 (V): CA 61.040 61.040 60.170 0.869 RESID 113 (V): CB 34.930 34.930 33.944 0.986 RESID 113 (V): H 9.640 9.640 7.666 1.974 RESID 114 (D): N 127.460 127.460 126.968 0.492 RESID 114 (D): C 176.250 176.250 175.326 0.924 RESID 114 (D): CA 51.470 51.470 53.364 -1.894 RESID 114 (D): CB 43.220 43.220 43.359 -0.140 RESID 114 (D): H 8.630 8.630 7.997 0.633 RESID 115 (G): N 113.040 113.040 109.776 3.264 RESID 115 (G): C 171.140 171.140 172.459 -1.319 RESID 115 (G): CA 45.150 45.150 45.443 -0.293 RESID 115 (G): H 8.880 8.880 8.035 0.845 RESID 116 (D): N 117.450 117.450 123.245 -5.795 RESID 116 (D): C 176.850 176.850 175.015 1.835 RESID 116 (D): CA 53.360 53.360 53.539 -0.180 RESID 116 (D): CB 42.370 42.370 41.092 1.278 RESID 116 (D): H 7.390 7.390 8.057 -0.667 RESID 117 (I): N 121.440 121.440 125.603 -4.163 RESID 117 (I): C 176.780 176.780 173.557 3.223 RESID 117 (I): CA 60.720 60.720 59.530 1.190 RESID 117 (I): CB 38.630 38.630 40.709 -2.079 RESID 117 (I): H 9.200 9.200 7.817 1.383 RESID 118 (T): N 131.550 131.550 125.469 6.081 RESID 118 (T): C 173.630 173.630 172.964 0.666 RESID 118 (T): CA 62.110 62.110 60.645 1.464 RESID 118 (T): CB 67.860 67.860 70.813 -2.953 RESID 118 (T): H 9.560 9.560 8.472 1.088 RESID 119 (H): N 121.300 121.300 121.345 -0.045 RESID 119 (H): C 174.780 174.780 173.849 0.931 RESID 119 (H): CA 55.850 55.850 54.544 1.306 RESID 119 (H): CB 32.550 32.550 31.723 0.827 RESID 119 (H): H 8.290 8.290 8.252 0.038 RESID 120 (E): N 118.130 118.130 118.851 -0.721 RESID 120 (E): C 177.120 177.120 176.582 0.538 RESID 120 (E): CA 58.780 58.780 56.878 1.902 RESID 120 (E): CB 30.300 30.300 31.053 -0.753 RESID 120 (E): H 7.710 7.710 8.668 -0.958 RESID 121 (Q): N 117.670 117.670 118.445 -0.775 RESID 121 (Q): C 172.760 172.760 173.975 -1.215 RESID 121 (Q): CA 55.880 55.880 54.556 1.324 RESID 121 (Q): CB 32.580 32.580 31.220 1.361 RESID 121 (Q): H 8.950 8.950 7.694 1.256 RESID 122 (L): N 126.250 126.250 119.726 6.524 RESID 122 (L): C 173.300 173.300 175.700 -2.400 RESID 122 (L): CA 53.820 53.820 53.034 0.786 RESID 122 (L): CB 45.450 45.450 44.573 0.877 RESID 122 (L): H 8.660 8.660 8.329 0.331 RESID 123 (A): N 126.670 126.670 126.328 0.342 RESID 123 (A): C 175.940 175.940 175.774 0.166 RESID 123 (A): CA 49.570 49.570 51.949 -2.379 RESID 123 (A): CB 22.350 22.350 21.323 1.028 RESID 123 (A): H 8.090 8.090 8.387 -0.297 RESID 124 (M): N 119.800 119.800 121.223 -1.423 RESID 124 (M): C 174.960 174.960 175.336 -0.376 RESID 124 (M): CA 54.770 54.770 52.872 1.898 RESID 124 (M): CB 37.620 37.620 33.322 4.298 RESID 124 (M): H 8.810 8.810 8.420 0.390 RESID 125 (E): N 125.500 125.500 122.298 3.202 RESID 125 (E): C 175.410 175.410 175.405 0.005 RESID 125 (E): CA 54.670 54.670 54.283 0.387 RESID 125 (E): CB 31.510 31.510 32.688 -1.178 RESID 125 (E): H 8.760 8.760 8.345 0.415 RESID 126 (T): N 118.440 118.440 115.270 3.170 RESID 126 (T): C 174.300 174.300 174.891 -0.591 RESID 126 (T): CA 65.870 65.870 64.478 1.392 RESID 126 (T): CB 69.050 69.050 69.164 -0.114 RESID 127 (G): N 116.970 116.970 112.349 4.621 RESID 127 (G): C 175.320 175.320 173.023 2.297 RESID 127 (G): CA 45.000 45.000 44.913 0.087 RESID 128 (A): N 124.190 124.190 123.713 0.477 RESID 128 (A): C 177.670 177.670 176.018 1.652 RESID 128 (A): CA 53.640 53.640 51.337 2.303 RESID 128 (A): CB 19.750 19.750 19.905 -0.155 RESID 128 (A): H 7.930 7.930 7.352 0.578 RESID 129 (F): N 127.300 127.300 126.622 0.678 RESID 129 (F): C 173.400 173.400 173.532 -0.132 RESID 129 (F): CA 56.890 56.890 56.934 -0.044 RESID 129 (F): CB 40.520 40.520 41.797 -1.277 RESID 129 (F): H 8.550 8.550 8.991 -0.441 RESID 130 (F): N 131.220 131.220 120.554 10.666 RESID 130 (F): C 173.550 173.550 173.891 -0.341 RESID 130 (F): CA 53.370 53.370 55.217 -1.847 RESID 130 (F): CB 40.460 40.460 41.443 -0.983 RESID 130 (F): H 8.860 8.860 7.629 1.231 RESID 131 (Q): N 130.230 130.230 124.797 5.433 RESID 131 (Q): C 173.350 173.350 174.654 -1.304 RESID 131 (Q): CA 53.420 53.420 54.628 -1.208 RESID 131 (Q): CB 33.000 33.000 30.337 2.663 RESID 131 (Q): H 8.840 8.840 8.546 0.294 RESID 132 (G): N 112.460 112.460 110.288 2.172 RESID 132 (G): C 172.750 172.750 172.522 0.228 RESID 132 (G): CA 44.470 44.470 45.068 -0.598 RESID 133 (R): N 119.950 119.950 120.459 -0.509 RESID 133 (R): C 173.910 173.910 175.600 -1.690 RESID 133 (R): CA 55.870 55.870 54.798 1.071 RESID 133 (R): CB 32.190 32.190 30.688 1.502 RESID 133 (R): H 8.470 8.470 8.126 0.344 RESID 134 (S): N 119.120 119.120 120.997 -1.877 RESID 134 (S): C 174.260 174.260 174.244 0.016 RESID 134 (S): CA 57.140 57.140 57.606 -0.466 RESID 134 (S): CB 63.450 63.450 63.654 -0.204 RESID 134 (S): H 8.680 8.680 8.598 0.082 RESID 135 (L): N 127.740 127.740 129.536 -1.796 RESID 135 (L): C 174.990 174.990 175.730 -0.740 RESID 135 (L): CA 53.220 53.220 53.928 -0.708 RESID 135 (L): CB 45.180 45.180 42.073 3.107 RESID 135 (L): H 8.560 8.560 9.072 -0.512 RESID 136 (K): N 118.190 118.190 123.020 -4.830 RESID 136 (K): C 178.030 178.030 176.163 1.867 RESID 136 (K): CA 52.060 52.060 55.122 -3.062 RESID 136 (K): CB 32.010 32.010 33.815 -1.805 RESID 136 (K): H 8.180 8.180 8.358 -0.178 RESID 137 (F): N 121.570 121.570 124.425 -2.855 RESID 137 (F): C 176.370 176.370 174.984 1.386 RESID 137 (F): CA 58.940 58.940 58.145 0.795 RESID 137 (F): CB 39.730 39.730 39.779 -0.049 RESID 137 (F): H 7.800 7.800 8.341 -0.541 RESID 138 (Q): N 123.070 123.070 124.404 -1.334 RESID 138 (Q): H 8.560 8.560 8.053 0.507 N HA C CA CB H RESID 39 (A): 7.160 ----- -0.759 1.383 0.718 0.231 RESID 40 (S): -3.753 ----- -0.124 1.712 2.448 -0.267 RESID 41 (L): 3.137 ----- -1.306 0.586 1.857 1.183 RESID 42 (L): -2.803 ----- -1.302 -0.479 -1.157 0.291 RESID 43 (S): 0.969 ----- -2.336 0.416 0.261 0.419 RESID 44 (A): -1.882 ----- -1.872 0.179 -0.129 0.124 RESID 45 (D): -3.636 ----- 0.913 -0.253 1.591 -0.477 RESID 46 (L): 2.547 ----- 1.668 0.156 0.213 0.592 RESID 47 (T): 0.616 ----- 0.194 1.605 0.739 0.727 RESID 48 (I): 2.130 ----- 0.578 -0.625 0.374 1.157 RESID 49 (E): 4.217 ----- -1.935 -0.534 -2.877 0.608 RESID 50 (G): 0.120 ----- -2.609 -0.119 ----- 0.079 RESID 51 (G): -6.321 ----- 0.976 -0.280 ----- 0.025 RESID 52 (V): -1.589 ----- 0.567 0.773 0.532 0.479 RESID 53 (T): 0.704 ----- -0.341 0.633 2.044 0.864 RESID 54 (G): 0.845 ----- 0.416 0.329 ----- 1.170 RESID 55 (E): 0.784 ----- 2.272 -0.103 2.070 0.173 RESID 56 (G): 0.309 ----- 0.838 -1.158 ----- 0.759 RESID 57 (E): -0.630 ----- 1.388 -0.478 0.773 0.637 RESID 58 (L): -2.170 ----- -1.778 0.329 3.249 0.489 RESID 59 (Q): -0.568 ----- 0.431 -0.519 0.495 0.149 RESID 60 (I): -2.051 ----- 1.270 2.088 -0.638 0.810 RESID 61 (D): -0.081 ----- 1.120 0.655 1.207 0.851 RESID 62 (G): 3.101 ----- -1.540 1.205 ----- -1.127 RESID 63 (V): 5.423 ----- 1.372 1.382 2.039 0.337 RESID 64 (V): -3.171 ----- 0.056 -0.736 2.729 1.051 RESID 65 (K): 0.189 ----- -0.431 -0.129 -1.185 1.097 RESID 66 (G): 1.575 ----- -1.870 -0.983 ----- 0.539 RESID 67 (D): -6.064 ----- 1.720 1.071 -2.494 -0.675 RESID 68 (V): 3.804 ----- 0.289 -0.116 0.188 0.949 RESID 69 (R): 2.089 ----- 1.213 0.270 -1.082 0.707 RESID 70 (V): -8.541 ----- 1.449 -1.696 0.565 0.673 RESID 71 (G): -1.013 ----- 0.798 1.634 ----- -0.419 RESID 72 (R): 0.572 ----- -0.760 0.295 0.373 -0.537 RESID 73 (L): -0.692 ----- 0.479 -1.148 0.803 0.246 RESID 74 (T): 1.592 ----- -0.486 1.436 0.652 -0.326 RESID 75 (V): 1.496 ----- -0.314 -0.857 2.566 0.402 RESID 76 (G): 0.610 ----- -0.455 -0.349 ----- -0.168 RESID 77 (E): 2.594 ----- 0.293 2.289 0.336 1.032 RESID 78 (T): -4.314 ----- -0.515 -1.099 1.707 0.048 RESID 79 (G): 0.482 ----- -0.024 -0.696 ----- -0.119 RESID 80 (H): 5.638 ----- -0.176 0.416 4.099 1.304 RESID 81 (V): -0.590 ----- 1.062 -1.914 0.050 0.589 RESID 82 (E): 1.800 ----- -0.343 -1.246 -1.954 0.708 RESID 83 (G): 2.654 ----- -1.106 -0.247 ----- 0.493 RESID 84 (S): -3.345 ----- -0.731 -0.385 -0.086 0.028 RESID 85 (V): -2.175 ----- 1.278 -1.594 1.031 0.814 RESID 86 (Y): 1.474 ----- -0.226 0.464 0.498 0.733 RESID 87 (A): -2.955 ----- 1.440 0.256 0.432 -0.264 RESID 88 (E): 1.610 ----- 0.799 1.769 -1.308 0.123 RESID 89 (A): -0.594 ----- 0.740 0.598 -0.617 -0.427 RESID 90 (V): -1.405 ----- 1.242 -0.358 0.221 0.385 RESID 91 (E): -0.198 ----- -0.116 0.403 -0.196 -0.111 RESID 92 (V): -1.835 ----- -0.429 1.629 -0.162 1.106 RESID 93 (R): -0.473 ----- 1.381 1.066 -1.340 0.920 RESID 94 (G): 5.488 ----- -1.341 0.937 ----- -1.864 RESID 95 (R): 6.699 ----- 0.826 -1.036 1.116 0.371 RESID 96 (V): 1.570 ----- 0.676 0.815 0.846 0.498 RESID 97 (V): 3.137 ----- 1.575 1.930 1.800 0.513 RESID 98 (G): 0.951 ----- -0.318 -0.429 ----- 0.571 RESID 99 (A): 0.664 ----- 1.327 -0.181 -0.308 0.400 RESID 100 (I): 3.093 ----- 1.260 0.962 0.502 0.765 RESID 101 (T): 5.747 ----- 0.672 0.091 -1.184 0.059 RESID 102 (S): -0.238 ----- 0.761 0.135 -1.356 0.503 RESID 103 (K): 3.670 ----- 1.056 4.503 -0.992 -0.951 RESID 104 (Q): -3.234 ----- 0.828 0.059 -0.588 -0.217 RESID 105 (V): -0.864 ----- 0.087 -0.509 0.700 0.273 RESID 106 (R): ----- ----- ----- 0.773 1.458 0.058 RESID 107 (L): -1.103 ----- 0.816 -0.553 0.282 0.719 RESID 108 (Y): -2.495 ----- 1.571 1.041 -0.129 0.601 RESID 109 (G): 2.783 ----- -2.923 1.777 ----- 1.253 RESID 110 (T): -15.402 ----- 0.449 -1.406 2.663 -1.647 RESID 111 (S): 1.331 ----- 1.100 -0.213 3.934 0.006 RESID 112 (Y): -1.079 ----- 0.439 0.493 -0.801 0.153 RESID 113 (V): 1.764 ----- -0.397 0.869 0.986 1.974 RESID 114 (D): 0.492 ----- 0.924 -1.894 -0.140 0.633 RESID 115 (G): 3.264 ----- -1.319 -0.293 ----- 0.845 RESID 116 (D): -5.795 ----- 1.835 -0.180 1.278 -0.667 RESID 117 (I): -4.163 ----- 3.223 1.190 -2.079 1.383 RESID 118 (T): 6.081 ----- 0.666 1.464 -2.953 1.088 RESID 119 (H): -0.045 ----- 0.931 1.306 0.827 0.038 RESID 120 (E): -0.721 ----- 0.538 1.902 -0.753 -0.958 RESID 121 (Q): -0.775 ----- -1.215 1.324 1.361 1.256 RESID 122 (L): 6.524 ----- -2.400 0.786 0.877 0.331 RESID 123 (A): 0.342 ----- 0.166 -2.379 1.028 -0.297 RESID 124 (M): -1.423 ----- -0.376 1.898 4.298 0.390 RESID 125 (E): 3.202 ----- 0.005 0.387 -1.178 0.415 RESID 126 (T): 3.170 ----- -0.591 1.392 -0.114 ----- RESID 127 (G): 4.621 ----- 2.297 0.087 ----- ----- RESID 128 (A): 0.477 ----- 1.652 2.303 -0.155 0.578 RESID 129 (F): 0.678 ----- -0.132 -0.044 -1.277 -0.441 RESID 130 (F): 10.666 ----- -0.341 -1.847 -0.983 1.231 RESID 131 (Q): 5.433 ----- -1.304 -1.208 2.663 0.294 RESID 132 (G): 2.172 ----- 0.228 -0.598 ----- ----- RESID 133 (R): -0.509 ----- -1.690 1.071 1.502 0.344 RESID 134 (S): -1.877 ----- 0.016 -0.466 -0.204 0.082 RESID 135 (L): -1.796 ----- -0.740 -0.708 3.107 -0.512 RESID 136 (K): -4.830 ----- 1.867 -3.062 -1.805 -0.178 RESID 137 (F): -2.855 ----- 1.386 0.795 -0.049 -0.541 RESID 138 (Q): -1.334 ----- ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 99 Average Difference: -0.312 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 99 Average Difference: -0.203 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 99 Average Difference: -0.224 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 83 Average Difference: -0.431 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 97 Average Difference: -0.320 +/- 0.651 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 173.201 2.699 RESID 39 (A): N 130.020 130.020 126.600 3.420 RESID 39 (A): C 177.440 177.440 176.201 1.239 RESID 39 (A): CA 52.380 52.380 50.896 1.484 RESID 39 (A): CB 19.820 19.820 21.024 -1.204 RESID 39 (A): H 8.200 8.200 8.270 -0.070 RESID 40 (S): N 115.080 115.080 116.662 -1.582 RESID 40 (S): C 173.460 173.460 172.582 0.878 RESID 40 (S): CA 60.040 60.040 57.609 2.430 RESID 40 (S): CB 66.420 66.420 65.719 0.701 RESID 40 (S): H 7.970 7.970 8.665 -0.695 RESID 41 (L): N 127.860 127.860 119.282 8.578 RESID 41 (L): C 174.130 174.130 175.854 -1.724 RESID 41 (L): CA 54.660 54.660 53.789 0.870 RESID 41 (L): CB 46.300 46.300 44.109 2.191 RESID 41 (L): H 9.490 9.490 8.452 1.038 RESID 42 (L): N 126.730 126.730 124.674 2.056 RESID 42 (L): C 175.120 175.120 176.813 -1.693 RESID 42 (L): CA 52.710 52.710 53.547 -0.838 RESID 42 (L): CB 41.460 41.460 42.918 -1.458 RESID 42 (L): H 8.640 8.640 9.080 -0.440 RESID 43 (S): N 123.530 123.530 121.611 1.919 RESID 43 (S): C 172.810 172.810 175.356 -2.546 RESID 43 (S): CA 58.990 58.990 58.167 0.823 RESID 43 (S): CB 64.200 64.200 64.315 -0.115 RESID 43 (S): H 9.060 9.060 8.712 0.348 RESID 44 (A): N 119.250 119.250 119.271 -0.021 RESID 44 (A): C 177.720 177.720 178.014 -0.294 RESID 44 (A): CA 54.000 54.000 53.427 0.573 RESID 44 (A): CB 18.730 18.730 19.370 -0.640 RESID 44 (A): H 8.490 8.490 8.429 0.061 RESID 45 (D): N 114.450 114.450 118.084 -3.634 RESID 45 (D): C 175.800 175.800 175.009 0.791 RESID 45 (D): CA 53.980 53.980 54.723 -0.743 RESID 45 (D): CB 41.680 41.680 39.913 1.767 RESID 45 (D): H 8.080 8.080 7.897 0.183 RESID 46 (L): N 122.200 122.200 120.435 1.765 RESID 46 (L): C 176.290 176.290 175.558 0.732 RESID 46 (L): CA 54.620 54.620 54.212 0.408 RESID 46 (L): CB 45.960 45.960 44.219 1.741 RESID 46 (L): H 7.860 7.860 7.310 0.550 RESID 47 (T): N 119.850 119.850 117.176 2.674 RESID 47 (T): C 174.140 174.140 174.264 -0.124 RESID 47 (T): CA 61.650 61.650 60.255 1.395 RESID 47 (T): CB 71.210 71.210 70.507 0.703 RESID 47 (T): H 9.000 9.000 8.353 0.647 RESID 48 (I): N 128.090 128.090 128.938 -0.848 RESID 48 (I): C 174.810 174.810 174.993 -0.183 RESID 48 (I): CA 59.150 59.150 60.596 -1.446 RESID 48 (I): CB 40.110 40.110 38.999 1.111 RESID 48 (I): H 9.330 9.330 8.245 1.085 RESID 49 (E): N 129.080 129.080 125.237 3.843 RESID 49 (E): C 175.160 175.160 177.216 -2.056 RESID 49 (E): CA 54.500 54.500 55.493 -0.993 RESID 49 (E): CB 30.360 30.360 32.843 -2.482 RESID 49 (E): H 8.830 8.830 8.570 0.260 RESID 50 (G): N 114.250 114.250 114.890 -0.640 RESID 50 (G): C 170.510 170.510 173.726 -3.216 RESID 50 (G): CA 45.060 45.060 45.245 -0.185 RESID 50 (G): H 8.320 8.320 8.813 -0.493 RESID 51 (G): N 102.740 102.740 108.457 -5.717 RESID 51 (G): C 174.230 174.230 172.867 1.363 RESID 51 (G): CA 44.880 44.880 45.071 -0.191 RESID 51 (G): H 8.000 8.000 7.676 0.324 RESID 52 (V): N 122.770 122.770 121.258 1.512 RESID 52 (V): C 175.290 175.290 174.504 0.786 RESID 52 (V): CA 61.170 61.170 59.897 1.273 RESID 52 (V): CB 34.950 34.950 35.814 -0.864 RESID 52 (V): H 8.550 8.550 7.919 0.631 RESID 53 (T): N 121.860 121.860 117.537 4.323 RESID 53 (T): C 173.790 173.790 174.584 -0.794 RESID 53 (T): CA 60.580 60.580 60.406 0.174 RESID 53 (T): CB 72.310 72.310 69.504 2.806 RESID 53 (T): H 9.150 9.150 8.371 0.779 RESID 54 (G): N 112.960 112.960 115.136 -2.176 RESID 54 (G): C 172.530 172.530 172.960 -0.430 RESID 54 (G): CA 45.870 45.870 43.917 1.953 RESID 54 (G): H 9.080 9.080 8.853 0.227 RESID 55 (E): N 118.200 118.200 117.750 0.450 RESID 55 (E): C 177.350 177.350 175.651 1.699 RESID 55 (E): CA 56.100 56.100 56.239 -0.139 RESID 55 (E): CB 31.140 31.140 32.264 -1.124 RESID 55 (E): H 8.790 8.790 8.461 0.329 RESID 56 (G): N 109.740 109.740 112.812 -3.072 RESID 56 (G): C 173.400 173.400 173.658 -0.258 RESID 56 (G): CA 44.690 44.690 44.948 -0.258 RESID 56 (G): H 8.580 8.580 8.402 0.178 RESID 57 (E): N 122.180 122.180 122.789 -0.609 RESID 57 (E): C 175.970 175.970 174.829 1.141 RESID 57 (E): CA 55.100 55.100 55.956 -0.857 RESID 57 (E): CB 31.770 31.770 30.918 0.852 RESID 57 (E): H 8.810 8.810 8.116 0.694 RESID 58 (L): N 126.040 126.040 128.810 -2.770 RESID 58 (L): C 173.100 173.100 174.213 -1.113 RESID 58 (L): CA 53.680 53.680 53.804 -0.124 RESID 58 (L): CB 46.440 46.440 45.023 1.417 RESID 58 (L): H 8.720 8.720 8.485 0.235 RESID 59 (Q): N 127.940 127.940 128.031 -0.091 RESID 59 (Q): C 174.540 174.540 174.022 0.518 RESID 59 (Q): CA 53.840 53.840 54.479 -0.639 RESID 59 (Q): CB 29.790 29.790 30.497 -0.707 RESID 59 (Q): H 8.400 8.400 8.808 -0.408 RESID 60 (I): N 124.610 124.610 127.273 -2.663 RESID 60 (I): C 174.340 174.340 173.135 1.205 RESID 60 (I): CA 61.330 61.330 58.997 2.333 RESID 60 (I): CB 40.750 40.750 42.029 -1.279 RESID 60 (I): H 9.100 9.100 8.511 0.589 RESID 61 (D): N 127.350 127.350 126.036 1.314 RESID 61 (D): C 176.210 176.210 175.023 1.187 RESID 61 (D): CA 53.900 53.900 52.816 1.083 RESID 61 (D): CB 42.480 42.480 40.917 1.563 RESID 61 (D): H 9.070 9.070 8.306 0.764 RESID 62 (G): N 110.340 110.340 107.378 2.962 RESID 62 (G): C 170.870 170.870 172.600 -1.730 RESID 62 (G): CA 45.490 45.490 44.070 1.420 RESID 62 (G): H 6.590 6.590 7.587 -0.997 RESID 63 (V): N 122.570 122.570 115.555 7.015 RESID 63 (V): C 176.030 176.030 174.647 1.383 RESID 63 (V): CA 61.010 61.010 60.173 0.837 RESID 63 (V): CB 34.850 34.850 33.087 1.763 RESID 63 (V): H 8.070 8.070 7.748 0.322 RESID 64 (V): N 125.470 125.470 128.834 -3.364 RESID 64 (V): C 174.410 174.410 174.421 -0.011 RESID 64 (V): CA 61.220 61.220 61.732 -0.512 RESID 64 (V): CB 35.690 35.690 32.884 2.806 RESID 64 (V): H 9.010 9.010 8.172 0.838 RESID 65 (K): N 129.120 129.120 128.528 0.592 RESID 65 (K): C 175.120 175.120 175.616 -0.496 RESID 65 (K): CA 54.310 54.310 55.031 -0.721 RESID 65 (K): CB 32.440 32.440 34.477 -2.037 RESID 65 (K): H 9.150 9.150 8.031 1.119 RESID 66 (G): N 115.020 115.020 111.428 3.592 RESID 66 (G): C 170.210 170.210 172.104 -1.894 RESID 66 (G): CA 44.480 44.480 45.048 -0.569 RESID 66 (G): H 8.300 8.300 8.100 0.200 RESID 67 (D): N 115.420 115.420 122.958 -7.538 RESID 67 (D): C 176.920 176.920 175.627 1.293 RESID 67 (D): CA 53.330 53.330 52.735 0.595 RESID 67 (D): CB 41.950 41.950 41.550 0.401 RESID 67 (D): H 7.690 7.690 8.064 -0.374 RESID 68 (V): N 122.440 122.440 125.170 -2.730 RESID 68 (V): C 174.450 174.450 173.611 0.839 RESID 68 (V): CA 60.970 60.970 59.425 1.545 RESID 68 (V): CB 35.240 35.240 34.796 0.444 RESID 68 (V): H 8.930 8.930 7.935 0.995 RESID 69 (R): N 130.610 130.610 127.317 3.293 RESID 69 (R): C 175.150 175.150 174.114 1.036 RESID 69 (R): CA 54.820 54.820 54.342 0.478 RESID 69 (R): CB 32.000 32.000 33.979 -1.979 RESID 69 (R): H 9.110 9.110 8.443 0.667 RESID 70 (V): N 114.530 114.530 122.403 -7.873 RESID 70 (V): C 175.440 175.440 173.856 1.584 RESID 70 (V): CA 58.400 58.400 61.162 -2.762 RESID 70 (V): CB 35.370 35.370 35.848 -0.478 RESID 70 (V): H 8.290 8.290 7.762 0.528 RESID 71 (G): N 108.150 108.150 108.886 -0.736 RESID 71 (G): C 174.710 174.710 173.794 0.916 RESID 71 (G): CA 47.900 47.900 46.214 1.687 RESID 71 (G): H 8.110 8.110 8.466 -0.356 RESID 72 (R): N 120.660 120.660 121.054 -0.394 RESID 72 (R): C 173.620 173.620 174.251 -0.631 RESID 72 (R): CA 55.320 55.320 54.900 0.420 RESID 72 (R): CB 33.780 33.780 32.301 1.479 RESID 72 (R): H 7.690 7.690 7.852 -0.162 RESID 73 (L): N 125.710 125.710 128.188 -2.478 RESID 73 (L): C 175.230 175.230 174.916 0.314 RESID 73 (L): CA 52.550 52.550 53.435 -0.885 RESID 73 (L): CB 46.530 46.530 45.705 0.825 RESID 73 (L): H 8.570 8.570 8.570 -0.000 RESID 74 (T): N 123.150 123.150 120.648 2.502 RESID 74 (T): C 173.670 173.670 173.897 -0.227 RESID 74 (T): CA 61.480 61.480 60.231 1.249 RESID 74 (T): CB 70.710 70.710 69.994 0.716 RESID 74 (T): H 8.860 8.860 8.628 0.232 RESID 75 (V): N 127.890 127.890 127.145 0.745 RESID 75 (V): C 176.800 176.800 176.827 -0.027 RESID 75 (V): CA 61.130 61.130 62.808 -1.678 RESID 75 (V): CB 32.840 32.840 30.478 2.362 RESID 75 (V): H 8.910 8.910 8.370 0.540 RESID 76 (G): N 116.590 116.590 115.803 0.787 RESID 76 (G): C 174.060 174.060 174.409 -0.349 RESID 76 (G): CA 45.230 45.230 45.433 -0.203 RESID 76 (G): H 8.980 8.980 8.963 0.017 RESID 77 (E): N 121.140 121.140 117.224 3.916 RESID 77 (E): C 178.620 178.620 178.558 0.062 RESID 77 (E): CA 60.500 60.500 58.001 2.499 RESID 77 (E): CB 30.120 30.120 29.788 0.332 RESID 77 (E): H 9.260 9.260 8.438 0.822 RESID 78 (T): N 105.330 105.330 114.584 -9.254 RESID 78 (T): C 174.990 174.990 175.003 -0.013 RESID 78 (T): CA 62.040 62.040 63.915 -1.875 RESID 78 (T): CB 69.880 69.880 68.519 1.361 RESID 78 (T): H 8.010 8.010 7.929 0.081 RESID 79 (G): N 111.420 111.420 108.875 2.545 RESID 79 (G): C 174.270 174.270 174.586 -0.316 RESID 79 (G): CA 45.250 45.250 46.079 -0.829 RESID 79 (G): H 8.240 8.240 8.334 -0.094 RESID 80 (H): N 123.970 123.970 118.570 5.400 RESID 80 (H): C 173.800 173.800 174.136 -0.336 RESID 80 (H): CA 54.860 54.860 55.309 -0.450 RESID 80 (H): CB 35.070 35.070 31.029 4.041 RESID 80 (H): H 8.860 8.860 7.651 1.209 RESID 81 (V): N 125.720 125.720 126.031 -0.311 RESID 81 (V): C 174.580 174.580 173.610 0.970 RESID 81 (V): CA 60.660 60.660 62.238 -1.578 RESID 81 (V): CB 34.860 34.860 34.500 0.360 RESID 81 (V): H 8.900 8.900 8.206 0.694 RESID 82 (E): N 129.500 129.500 127.068 2.432 RESID 82 (E): C 175.200 175.200 175.791 -0.591 RESID 82 (E): CA 53.900 53.900 54.834 -0.934 RESID 82 (E): CB 30.870 30.870 32.494 -1.624 RESID 82 (E): H 9.270 9.270 8.442 0.828 RESID 83 (G): N 114.070 114.070 111.966 2.104 RESID 83 (G): C 171.310 171.310 172.421 -1.111 RESID 83 (G): CA 44.950 44.950 45.342 -0.392 RESID 83 (G): H 8.450 8.450 8.023 0.427 RESID 84 (S): N 113.810 113.810 117.532 -3.722 RESID 84 (S): C 173.140 173.140 173.345 -0.205 RESID 84 (S): CA 57.720 57.720 58.030 -0.310 RESID 84 (S): CB 64.950 64.950 64.845 0.105 RESID 84 (S): H 8.320 8.320 8.110 0.210 RESID 85 (V): N 121.060 121.060 125.194 -4.134 RESID 85 (V): C 174.960 174.960 172.878 2.082 RESID 85 (V): CA 60.420 60.420 60.147 0.273 RESID 85 (V): CB 34.900 34.900 34.353 0.547 RESID 85 (V): H 8.730 8.730 7.868 0.862 RESID 86 (Y): N 129.090 129.090 127.873 1.217 RESID 86 (Y): C 174.420 174.420 174.556 -0.136 RESID 86 (Y): CA 56.460 56.460 55.786 0.674 RESID 86 (Y): CB 40.850 40.850 41.691 -0.841 RESID 86 (Y): H 9.580 9.580 8.558 1.022 RESID 87 (A): N 122.670 122.670 124.742 -2.072 RESID 87 (A): C 177.320 177.320 175.632 1.688 RESID 87 (A): CA 51.260 51.260 51.240 0.020 RESID 87 (A): CB 22.450 22.450 21.858 0.592 RESID 87 (A): H 8.080 8.080 8.298 -0.218 RESID 88 (E): N 120.180 120.180 118.678 1.502 RESID 88 (E): C 177.310 177.310 176.135 1.175 RESID 88 (E): CA 59.190 59.190 57.258 1.932 RESID 88 (E): CB 29.650 29.650 30.871 -1.221 RESID 88 (E): H 8.640 8.640 8.460 0.180 RESID 89 (A): N 118.770 118.770 119.923 -1.153 RESID 89 (A): C 175.890 175.890 175.152 0.738 RESID 89 (A): CA 51.510 51.510 50.815 0.695 RESID 89 (A): CB 22.270 22.270 22.626 -0.356 RESID 89 (A): H 7.340 7.340 7.789 -0.449 RESID 90 (V): N 119.720 119.720 122.445 -2.725 RESID 90 (V): C 174.710 174.710 173.505 1.205 RESID 90 (V): CA 60.520 60.520 61.368 -0.848 RESID 90 (V): CB 35.990 35.990 36.187 -0.197 RESID 90 (V): H 8.490 8.490 8.075 0.415 RESID 91 (E): N 128.200 128.200 128.057 0.143 RESID 91 (E): C 175.470 175.470 175.276 0.194 RESID 91 (E): CA 54.790 54.790 54.499 0.291 RESID 91 (E): CB 32.680 32.680 33.147 -0.467 RESID 91 (E): H 9.070 9.070 9.260 -0.190 RESID 92 (V): N 122.080 122.080 123.961 -1.881 RESID 92 (V): C 174.490 174.490 175.132 -0.642 RESID 92 (V): CA 62.660 62.660 61.239 1.421 RESID 92 (V): CB 33.090 33.090 32.778 0.312 RESID 92 (V): H 9.450 9.450 8.466 0.984 RESID 93 (R): N 123.900 123.900 124.359 -0.459 RESID 93 (R): C 176.280 176.280 175.084 1.196 RESID 93 (R): CA 56.290 56.290 55.148 1.142 RESID 93 (R): CB 30.890 30.890 31.860 -0.970 RESID 93 (R): H 9.200 9.200 8.260 0.940 RESID 94 (G): N 111.100 111.100 105.022 6.078 RESID 94 (G): C 170.710 170.710 172.288 -1.578 RESID 94 (G): CA 45.790 45.790 44.788 1.002 RESID 94 (G): H 6.250 6.250 7.653 -1.403 RESID 95 (R): N 126.190 126.190 119.279 6.911 RESID 95 (R): C 175.570 175.570 174.507 1.063 RESID 95 (R): CA 54.670 54.670 55.849 -1.179 RESID 95 (R): CB 33.920 33.920 32.631 1.289 RESID 95 (R): H 8.140 8.140 7.803 0.337 RESID 96 (V): N 124.800 124.800 123.734 1.066 RESID 96 (V): C 174.070 174.070 173.343 0.727 RESID 96 (V): CA 61.160 61.160 60.497 0.663 RESID 96 (V): CB 35.860 35.860 35.567 0.293 RESID 96 (V): H 9.430 9.430 8.621 0.809 RESID 97 (V): N 128.010 128.010 124.593 3.417 RESID 97 (V): C 176.430 176.430 174.509 1.921 RESID 97 (V): CA 61.080 61.080 59.196 1.884 RESID 97 (V): CB 33.630 33.630 33.498 0.132 RESID 97 (V): H 9.260 9.260 8.793 0.467 RESID 98 (G): N 116.340 116.340 114.640 1.700 RESID 98 (G): C 171.770 171.770 171.955 -0.185 RESID 98 (G): CA 45.890 45.890 46.386 -0.496 RESID 98 (G): H 8.600 8.600 8.922 -0.322 RESID 99 (A): N 124.110 124.110 123.637 0.473 RESID 99 (A): C 176.060 176.060 174.725 1.335 RESID 99 (A): CA 51.690 51.690 51.992 -0.302 RESID 99 (A): CB 21.700 21.700 21.883 -0.183 RESID 99 (A): H 8.110 8.110 7.670 0.440 RESID 100 (I): N 119.340 119.340 119.622 -0.282 RESID 100 (I): C 174.770 174.770 174.012 0.758 RESID 100 (I): CA 60.620 60.620 59.449 1.171 RESID 100 (I): CB 42.320 42.320 41.914 0.406 RESID 100 (I): H 8.910 8.910 8.008 0.902 RESID 101 (T): N 127.010 127.010 122.397 4.613 RESID 101 (T): C 173.980 173.980 173.064 0.916 RESID 101 (T): CA 61.620 61.620 61.565 0.055 RESID 101 (T): CB 69.700 69.700 70.122 -0.422 RESID 101 (T): H 8.950 8.950 8.399 0.551 RESID 102 (S): N 119.870 119.870 120.585 -0.715 RESID 102 (S): C 174.000 174.000 173.952 0.048 RESID 102 (S): CA 56.190 56.190 56.857 -0.667 RESID 102 (S): CB 64.710 64.710 65.384 -0.674 RESID 102 (S): H 8.800 8.800 8.263 0.537 RESID 103 (K): N 124.650 124.650 122.792 1.858 RESID 103 (K): C 177.200 177.200 176.165 1.035 RESID 103 (K): CA 61.300 61.300 57.851 3.449 RESID 103 (K): CB 32.510 32.510 33.214 -0.704 RESID 103 (K): H 7.560 7.560 8.758 -1.198 RESID 104 (Q): N 115.370 115.370 117.914 -2.544 RESID 104 (Q): C 174.650 174.650 173.787 0.863 RESID 104 (Q): CA 54.860 54.860 54.631 0.229 RESID 104 (Q): CB 31.880 31.880 32.349 -0.469 RESID 104 (Q): H 7.650 7.650 7.817 -0.167 RESID 105 (V): N 125.510 125.510 120.410 5.100 RESID 105 (V): C 174.530 174.530 173.652 0.878 RESID 105 (V): CA 60.920 60.920 60.405 0.515 RESID 105 (V): CB 35.000 35.000 35.696 -0.696 RESID 105 (V): H 8.670 8.670 8.143 0.527 RESID 106 (R): CA 55.050 55.050 53.979 1.071 RESID 106 (R): CB 33.740 33.740 33.086 0.654 RESID 106 (R): H 8.560 8.560 8.742 -0.182 RESID 107 (L): N 125.820 125.820 126.314 -0.494 RESID 107 (L): C 176.190 176.190 175.157 1.033 RESID 107 (L): CA 53.570 53.570 54.209 -0.639 RESID 107 (L): CB 41.130 41.130 40.698 0.432 RESID 107 (L): H 8.730 8.730 8.069 0.661 RESID 108 (Y): N 120.870 120.870 124.194 -3.324 RESID 108 (Y): C 178.880 178.880 176.997 1.883 RESID 108 (Y): CA 59.530 59.530 58.139 1.391 RESID 108 (Y): CB 39.780 39.780 40.822 -1.042 RESID 108 (Y): H 8.280 8.280 7.700 0.580 RESID 109 (G): N 112.380 112.380 109.884 2.496 RESID 109 (G): C 172.330 172.330 175.293 -2.963 RESID 109 (G): CA 47.280 47.280 45.186 2.094 RESID 109 (G): H 10.080 10.080 8.825 1.255 RESID 110 (T): N 103.280 103.280 113.513 -10.233 RESID 110 (T): C 175.370 175.370 174.769 0.601 RESID 110 (T): CA 61.220 61.220 62.540 -1.320 RESID 110 (T): CB 70.160 70.160 67.797 2.363 RESID 110 (T): H 6.910 6.910 8.522 -1.612 RESID 111 (S): N 118.040 118.040 117.325 0.715 RESID 111 (S): C 174.740 174.740 172.864 1.876 RESID 111 (S): CA 59.070 59.070 59.901 -0.831 RESID 111 (S): CB 67.870 67.870 64.560 3.310 RESID 111 (S): H 7.960 7.960 7.998 -0.038 RESID 112 (Y): N 124.220 124.220 120.449 3.771 RESID 112 (Y): C 174.090 174.090 173.690 0.400 RESID 112 (Y): CA 57.410 57.410 57.451 -0.041 RESID 112 (Y): CB 41.690 41.690 43.034 -1.344 RESID 112 (Y): H 8.720 8.720 8.020 0.700 RESID 113 (V): N 129.090 129.090 125.453 3.637 RESID 113 (V): C 173.870 173.870 174.418 -0.548 RESID 113 (V): CA 61.040 61.040 60.253 0.787 RESID 113 (V): CB 34.930 34.930 33.852 1.078 RESID 113 (V): H 9.640 9.640 7.867 1.773 RESID 114 (D): N 127.460 127.460 125.854 1.606 RESID 114 (D): C 176.250 176.250 175.246 1.004 RESID 114 (D): CA 51.470 51.470 52.701 -1.231 RESID 114 (D): CB 43.220 43.220 43.941 -0.721 RESID 114 (D): H 8.630 8.630 8.129 0.501 RESID 115 (G): N 113.040 113.040 111.671 1.369 RESID 115 (G): C 171.140 171.140 172.251 -1.111 RESID 115 (G): CA 45.150 45.150 44.941 0.210 RESID 115 (G): H 8.880 8.880 8.121 0.759 RESID 116 (D): N 117.450 117.450 122.598 -5.148 RESID 116 (D): C 176.850 176.850 175.552 1.298 RESID 116 (D): CA 53.360 53.360 53.328 0.032 RESID 116 (D): CB 42.370 42.370 41.880 0.490 RESID 116 (D): H 7.390 7.390 7.987 -0.597 RESID 117 (I): N 121.440 121.440 126.650 -5.210 RESID 117 (I): C 176.780 176.780 174.809 1.971 RESID 117 (I): CA 60.720 60.720 59.930 0.790 RESID 117 (I): CB 38.630 38.630 40.305 -1.675 RESID 117 (I): H 9.200 9.200 8.152 1.048 RESID 118 (T): N 131.550 131.550 124.538 7.012 RESID 118 (T): C 173.630 173.630 173.068 0.562 RESID 118 (T): CA 62.110 62.110 61.308 0.802 RESID 118 (T): CB 67.860 67.860 69.209 -1.349 RESID 118 (T): H 9.560 9.560 8.356 1.204 RESID 119 (H): N 121.300 121.300 124.319 -3.019 RESID 119 (H): C 174.780 174.780 174.198 0.582 RESID 119 (H): CA 55.850 55.850 52.732 3.118 RESID 119 (H): CB 32.550 32.550 31.438 1.112 RESID 119 (H): H 8.290 8.290 7.988 0.302 RESID 120 (E): N 118.130 118.130 119.138 -1.008 RESID 120 (E): C 177.120 177.120 176.458 0.662 RESID 120 (E): CA 58.780 58.780 57.546 1.234 RESID 120 (E): CB 30.300 30.300 30.883 -0.583 RESID 120 (E): H 7.710 7.710 8.711 -1.001 RESID 121 (Q): N 117.670 117.670 117.284 0.386 RESID 121 (Q): C 172.760 172.760 174.091 -1.331 RESID 121 (Q): CA 55.880 55.880 54.481 1.399 RESID 121 (Q): CB 32.580 32.580 31.610 0.970 RESID 121 (Q): H 8.950 8.950 7.717 1.233 RESID 122 (L): N 126.250 126.250 118.417 7.833 RESID 122 (L): C 173.300 173.300 175.283 -1.983 RESID 122 (L): CA 53.820 53.820 53.135 0.686 RESID 122 (L): CB 45.450 45.450 45.570 -0.120 RESID 122 (L): H 8.660 8.660 8.296 0.364 RESID 123 (A): N 126.670 126.670 125.157 1.513 RESID 123 (A): C 175.940 175.940 175.808 0.132 RESID 123 (A): CA 49.570 49.570 51.312 -1.742 RESID 123 (A): CB 22.350 22.350 21.863 0.487 RESID 123 (A): H 8.090 8.090 8.890 -0.800 RESID 124 (M): N 119.800 119.800 121.194 -1.394 RESID 124 (M): C 174.960 174.960 175.523 -0.563 RESID 124 (M): CA 54.770 54.770 53.470 1.300 RESID 124 (M): CB 37.620 37.620 32.838 4.782 RESID 124 (M): H 8.810 8.810 8.464 0.346 RESID 125 (E): N 125.500 125.500 123.568 1.932 RESID 125 (E): C 175.410 175.410 175.925 -0.515 RESID 125 (E): CA 54.670 54.670 53.818 0.852 RESID 125 (E): CB 31.510 31.510 31.688 -0.178 RESID 125 (E): H 8.760 8.760 8.080 0.680 RESID 126 (T): N 118.440 118.440 115.863 2.577 RESID 126 (T): C 174.300 174.300 175.352 -1.052 RESID 126 (T): CA 65.870 65.870 64.705 1.165 RESID 126 (T): CB 69.050 69.050 69.279 -0.229 RESID 127 (G): N 116.970 116.970 111.972 4.998 RESID 127 (G): C 175.320 175.320 173.081 2.239 RESID 127 (G): CA 45.000 45.000 45.161 -0.161 RESID 128 (A): N 124.190 124.190 123.458 0.732 RESID 128 (A): C 177.670 177.670 175.890 1.780 RESID 128 (A): CA 53.640 53.640 51.514 2.126 RESID 128 (A): CB 19.750 19.750 19.662 0.088 RESID 128 (A): H 7.930 7.930 7.315 0.615 RESID 129 (F): N 127.300 127.300 126.188 1.112 RESID 129 (F): C 173.400 173.400 172.986 0.414 RESID 129 (F): CA 56.890 56.890 56.562 0.328 RESID 129 (F): CB 40.520 40.520 41.578 -1.058 RESID 129 (F): H 8.550 8.550 8.067 0.483 RESID 130 (F): N 131.220 131.220 120.282 10.938 RESID 130 (F): C 173.550 173.550 173.947 -0.397 RESID 130 (F): CA 53.370 53.370 55.477 -2.107 RESID 130 (F): CB 40.460 40.460 41.815 -1.355 RESID 130 (F): H 8.860 8.860 7.605 1.255 RESID 131 (Q): N 130.230 130.230 124.726 5.504 RESID 131 (Q): C 173.350 173.350 174.572 -1.222 RESID 131 (Q): CA 53.420 53.420 54.752 -1.332 RESID 131 (Q): CB 33.000 33.000 30.666 2.334 RESID 131 (Q): H 8.840 8.840 8.474 0.366 RESID 132 (G): N 112.460 112.460 109.745 2.715 RESID 132 (G): C 172.750 172.750 172.655 0.095 RESID 132 (G): CA 44.470 44.470 45.120 -0.650 RESID 133 (R): N 119.950 119.950 120.809 -0.859 RESID 133 (R): C 173.910 173.910 175.438 -1.528 RESID 133 (R): CA 55.870 55.870 55.767 0.103 RESID 133 (R): CB 32.190 32.190 30.794 1.396 RESID 133 (R): H 8.470 8.470 8.248 0.222 RESID 134 (S): N 119.120 119.120 121.151 -2.031 RESID 134 (S): C 174.260 174.260 174.092 0.168 RESID 134 (S): CA 57.140 57.140 57.552 -0.412 RESID 134 (S): CB 63.450 63.450 64.332 -0.882 RESID 134 (S): H 8.680 8.680 8.621 0.059 RESID 135 (L): N 127.740 127.740 128.949 -1.209 RESID 135 (L): C 174.990 174.990 175.284 -0.294 RESID 135 (L): CA 53.220 53.220 53.871 -0.651 RESID 135 (L): CB 45.180 45.180 42.669 2.511 RESID 135 (L): H 8.560 8.560 8.811 -0.251 RESID 136 (K): N 118.190 118.190 125.759 -7.569 RESID 136 (K): C 178.030 178.030 176.433 1.597 RESID 136 (K): CA 52.060 52.060 55.294 -3.234 RESID 136 (K): CB 32.010 32.010 33.205 -1.195 RESID 136 (K): H 8.180 8.180 8.482 -0.302 RESID 137 (F): N 121.570 121.570 129.016 -7.446 RESID 137 (F): C 176.370 176.370 176.492 -0.122 RESID 137 (F): CA 58.940 58.940 60.076 -1.136 RESID 137 (F): CB 39.730 39.730 38.997 0.733 RESID 137 (F): H 7.800 7.800 8.435 -0.635 RESID 138 (Q): N 123.070 123.070 122.836 0.234 RESID 138 (Q): H 8.560 8.560 8.360 0.200 N HA C CA CB H RESID 39 (A): 3.420 ----- 1.239 1.484 -1.204 -0.070 RESID 40 (S): -1.582 ----- 0.878 2.430 0.701 -0.695 RESID 41 (L): 8.578 ----- -1.724 0.870 2.191 1.038 RESID 42 (L): 2.056 ----- -1.693 -0.838 -1.458 -0.440 RESID 43 (S): 1.919 ----- -2.546 0.823 -0.115 0.348 RESID 44 (A): -0.021 ----- -0.294 0.573 -0.640 0.061 RESID 45 (D): -3.634 ----- 0.791 -0.743 1.767 0.183 RESID 46 (L): 1.765 ----- 0.732 0.408 1.741 0.550 RESID 47 (T): 2.674 ----- -0.124 1.395 0.703 0.647 RESID 48 (I): -0.848 ----- -0.183 -1.446 1.111 1.085 RESID 49 (E): 3.843 ----- -2.056 -0.993 -2.482 0.260 RESID 50 (G): -0.640 ----- -3.216 -0.185 ----- -0.493 RESID 51 (G): -5.717 ----- 1.363 -0.191 ----- 0.324 RESID 52 (V): 1.512 ----- 0.786 1.273 -0.864 0.631 RESID 53 (T): 4.323 ----- -0.794 0.174 2.806 0.779 RESID 54 (G): -2.176 ----- -0.430 1.953 ----- 0.227 RESID 55 (E): 0.450 ----- 1.699 -0.139 -1.124 0.329 RESID 56 (G): -3.072 ----- -0.258 -0.258 ----- 0.178 RESID 57 (E): -0.609 ----- 1.141 -0.857 0.852 0.694 RESID 58 (L): -2.770 ----- -1.113 -0.124 1.417 0.235 RESID 59 (Q): -0.091 ----- 0.518 -0.639 -0.707 -0.408 RESID 60 (I): -2.663 ----- 1.205 2.333 -1.279 0.589 RESID 61 (D): 1.314 ----- 1.187 1.083 1.563 0.764 RESID 62 (G): 2.962 ----- -1.730 1.420 ----- -0.997 RESID 63 (V): 7.015 ----- 1.383 0.837 1.763 0.322 RESID 64 (V): -3.364 ----- -0.011 -0.512 2.806 0.838 RESID 65 (K): 0.592 ----- -0.496 -0.721 -2.037 1.119 RESID 66 (G): 3.592 ----- -1.894 -0.569 ----- 0.200 RESID 67 (D): -7.538 ----- 1.293 0.595 0.401 -0.374 RESID 68 (V): -2.730 ----- 0.839 1.545 0.444 0.995 RESID 69 (R): 3.293 ----- 1.036 0.478 -1.979 0.667 RESID 70 (V): -7.873 ----- 1.584 -2.762 -0.478 0.528 RESID 71 (G): -0.736 ----- 0.916 1.687 ----- -0.356 RESID 72 (R): -0.394 ----- -0.631 0.420 1.479 -0.162 RESID 73 (L): -2.478 ----- 0.314 -0.885 0.825 -0.000 RESID 74 (T): 2.502 ----- -0.227 1.249 0.716 0.232 RESID 75 (V): 0.745 ----- -0.027 -1.678 2.362 0.540 RESID 76 (G): 0.787 ----- -0.349 -0.203 ----- 0.017 RESID 77 (E): 3.916 ----- 0.062 2.499 0.332 0.822 RESID 78 (T): -9.254 ----- -0.013 -1.875 1.361 0.081 RESID 79 (G): 2.545 ----- -0.316 -0.829 ----- -0.094 RESID 80 (H): 5.400 ----- -0.336 -0.450 4.041 1.209 RESID 81 (V): -0.311 ----- 0.970 -1.578 0.360 0.694 RESID 82 (E): 2.432 ----- -0.591 -0.934 -1.624 0.828 RESID 83 (G): 2.104 ----- -1.111 -0.392 ----- 0.427 RESID 84 (S): -3.722 ----- -0.205 -0.310 0.105 0.210 RESID 85 (V): -4.134 ----- 2.082 0.273 0.547 0.862 RESID 86 (Y): 1.217 ----- -0.136 0.674 -0.841 1.022 RESID 87 (A): -2.072 ----- 1.688 0.020 0.592 -0.218 RESID 88 (E): 1.502 ----- 1.175 1.932 -1.221 0.180 RESID 89 (A): -1.153 ----- 0.738 0.695 -0.356 -0.449 RESID 90 (V): -2.725 ----- 1.205 -0.848 -0.197 0.415 RESID 91 (E): 0.143 ----- 0.194 0.291 -0.467 -0.190 RESID 92 (V): -1.881 ----- -0.642 1.421 0.312 0.984 RESID 93 (R): -0.459 ----- 1.196 1.142 -0.970 0.940 RESID 94 (G): 6.078 ----- -1.578 1.002 ----- -1.403 RESID 95 (R): 6.911 ----- 1.063 -1.179 1.289 0.337 RESID 96 (V): 1.066 ----- 0.727 0.663 0.293 0.809 RESID 97 (V): 3.417 ----- 1.921 1.884 0.132 0.467 RESID 98 (G): 1.700 ----- -0.185 -0.496 ----- -0.322 RESID 99 (A): 0.473 ----- 1.335 -0.302 -0.183 0.440 RESID 100 (I): -0.282 ----- 0.758 1.171 0.406 0.902 RESID 101 (T): 4.613 ----- 0.916 0.055 -0.422 0.551 RESID 102 (S): -0.715 ----- 0.048 -0.667 -0.674 0.537 RESID 103 (K): 1.858 ----- 1.035 3.449 -0.704 -1.198 RESID 104 (Q): -2.544 ----- 0.863 0.229 -0.469 -0.167 RESID 105 (V): 5.100 ----- 0.878 0.515 -0.696 0.527 RESID 106 (R): ----- ----- ----- 1.071 0.654 -0.182 RESID 107 (L): -0.494 ----- 1.033 -0.639 0.432 0.661 RESID 108 (Y): -3.324 ----- 1.883 1.391 -1.042 0.580 RESID 109 (G): 2.496 ----- -2.963 2.094 ----- 1.255 RESID 110 (T): -10.233 ----- 0.601 -1.320 2.363 -1.612 RESID 111 (S): 0.715 ----- 1.876 -0.831 3.310 -0.038 RESID 112 (Y): 3.771 ----- 0.400 -0.041 -1.344 0.700 RESID 113 (V): 3.637 ----- -0.548 0.787 1.078 1.773 RESID 114 (D): 1.606 ----- 1.004 -1.231 -0.721 0.501 RESID 115 (G): 1.369 ----- -1.111 0.210 ----- 0.759 RESID 116 (D): -5.148 ----- 1.298 0.032 0.490 -0.597 RESID 117 (I): -5.210 ----- 1.971 0.790 -1.675 1.048 RESID 118 (T): 7.012 ----- 0.562 0.802 -1.349 1.204 RESID 119 (H): -3.019 ----- 0.582 3.118 1.112 0.302 RESID 120 (E): -1.008 ----- 0.662 1.234 -0.583 -1.001 RESID 121 (Q): 0.386 ----- -1.331 1.399 0.970 1.233 RESID 122 (L): 7.833 ----- -1.983 0.686 -0.120 0.364 RESID 123 (A): 1.513 ----- 0.132 -1.742 0.487 -0.800 RESID 124 (M): -1.394 ----- -0.563 1.300 4.782 0.346 RESID 125 (E): 1.932 ----- -0.515 0.852 -0.178 0.680 RESID 126 (T): 2.577 ----- -1.052 1.165 -0.229 ----- RESID 127 (G): 4.998 ----- 2.239 -0.161 ----- ----- RESID 128 (A): 0.732 ----- 1.780 2.126 0.088 0.615 RESID 129 (F): 1.112 ----- 0.414 0.328 -1.058 0.483 RESID 130 (F): 10.938 ----- -0.397 -2.107 -1.355 1.255 RESID 131 (Q): 5.504 ----- -1.222 -1.332 2.334 0.366 RESID 132 (G): 2.715 ----- 0.095 -0.650 ----- ----- RESID 133 (R): -0.859 ----- -1.528 0.103 1.396 0.222 RESID 134 (S): -2.031 ----- 0.168 -0.412 -0.882 0.059 RESID 135 (L): -1.209 ----- -0.294 -0.651 2.511 -0.251 RESID 136 (K): -7.569 ----- 1.597 -3.234 -1.195 -0.302 RESID 137 (F): -7.446 ----- -0.122 -1.136 0.733 -0.635 RESID 138 (Q): 0.234 ----- ----- ----- ----- 0.200 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 99 Average Difference: -0.381 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 99 Average Difference: -0.204 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 99 Average Difference: -0.216 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 83 Average Difference: -0.280 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 97 Average Difference: -0.297 +/- 0.624 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 173.403 2.497 RESID 39 (A): N 130.020 130.020 121.232 8.788 RESID 39 (A): C 177.440 177.440 176.426 1.014 RESID 39 (A): CA 52.380 52.380 51.736 0.644 RESID 39 (A): CB 19.820 19.820 20.869 -1.049 RESID 39 (A): H 8.200 8.200 7.605 0.595 RESID 40 (S): N 115.080 115.080 119.704 -4.624 RESID 40 (S): C 173.460 173.460 173.094 0.366 RESID 40 (S): CA 60.040 60.040 56.844 3.196 RESID 40 (S): CB 66.420 66.420 65.293 1.127 RESID 40 (S): H 7.970 7.970 8.287 -0.317 RESID 41 (L): N 127.860 127.860 119.177 8.683 RESID 41 (L): C 174.130 174.130 176.016 -1.886 RESID 41 (L): CA 54.660 54.660 53.942 0.718 RESID 41 (L): CB 46.300 46.300 44.713 1.587 RESID 41 (L): H 9.490 9.490 8.179 1.311 RESID 42 (L): N 126.730 126.730 123.593 3.137 RESID 42 (L): C 175.120 175.120 177.313 -2.193 RESID 42 (L): CA 52.710 52.710 53.624 -0.914 RESID 42 (L): CB 41.460 41.460 43.827 -2.367 RESID 42 (L): H 8.640 8.640 8.069 0.571 RESID 43 (S): N 123.530 123.530 119.490 4.040 RESID 43 (S): C 172.810 172.810 174.561 -1.751 RESID 43 (S): CA 58.990 58.990 59.506 -0.516 RESID 43 (S): CB 64.200 64.200 64.011 0.189 RESID 43 (S): H 9.060 9.060 8.697 0.363 RESID 44 (A): N 119.250 119.250 121.725 -2.475 RESID 44 (A): C 177.720 177.720 179.196 -1.476 RESID 44 (A): CA 54.000 54.000 53.799 0.201 RESID 44 (A): CB 18.730 18.730 19.064 -0.334 RESID 44 (A): H 8.490 8.490 8.343 0.147 RESID 45 (D): N 114.450 114.450 118.812 -4.362 RESID 45 (D): C 175.800 175.800 174.705 1.095 RESID 45 (D): CA 53.980 53.980 54.423 -0.443 RESID 45 (D): CB 41.680 41.680 38.941 2.739 RESID 45 (D): H 8.080 8.080 8.690 -0.610 RESID 46 (L): N 122.200 122.200 122.531 -0.331 RESID 46 (L): C 176.290 176.290 175.591 0.699 RESID 46 (L): CA 54.620 54.620 54.158 0.462 RESID 46 (L): CB 45.960 45.960 43.866 2.094 RESID 46 (L): H 7.860 7.860 7.656 0.204 RESID 47 (T): N 119.850 119.850 116.051 3.799 RESID 47 (T): C 174.140 174.140 174.007 0.133 RESID 47 (T): CA 61.650 61.650 60.372 1.278 RESID 47 (T): CB 71.210 71.210 69.558 1.652 RESID 47 (T): H 9.000 9.000 8.373 0.627 RESID 48 (I): N 128.090 128.090 126.102 1.988 RESID 48 (I): C 174.810 174.810 175.590 -0.780 RESID 48 (I): CA 59.150 59.150 59.075 0.075 RESID 48 (I): CB 40.110 40.110 39.018 1.092 RESID 48 (I): H 9.330 9.330 8.107 1.223 RESID 49 (E): N 129.080 129.080 125.313 3.767 RESID 49 (E): C 175.160 175.160 176.537 -1.377 RESID 49 (E): CA 54.500 54.500 55.044 -0.544 RESID 49 (E): CB 30.360 30.360 29.802 0.558 RESID 49 (E): H 8.830 8.830 8.683 0.147 RESID 50 (G): N 114.250 114.250 110.295 3.955 RESID 50 (G): C 170.510 170.510 174.881 -4.371 RESID 50 (G): CA 45.060 45.060 46.088 -1.028 RESID 50 (G): H 8.320 8.320 8.779 -0.459 RESID 51 (G): N 102.740 102.740 111.828 -9.088 RESID 51 (G): C 174.230 174.230 173.824 0.406 RESID 51 (G): CA 44.880 44.880 45.179 -0.299 RESID 51 (G): H 8.000 8.000 8.436 -0.436 RESID 52 (V): N 122.770 122.770 116.929 5.841 RESID 52 (V): C 175.290 175.290 174.333 0.957 RESID 52 (V): CA 61.170 61.170 60.180 0.990 RESID 52 (V): CB 34.950 34.950 33.450 1.500 RESID 52 (V): H 8.550 8.550 7.397 1.153 RESID 53 (T): N 121.860 121.860 119.378 2.482 RESID 53 (T): C 173.790 173.790 173.975 -0.185 RESID 53 (T): CA 60.580 60.580 61.351 -0.771 RESID 53 (T): CB 72.310 72.310 70.907 1.403 RESID 53 (T): H 9.150 9.150 8.303 0.847 RESID 54 (G): N 112.960 112.960 113.786 -0.826 RESID 54 (G): C 172.530 172.530 173.702 -1.172 RESID 54 (G): CA 45.870 45.870 45.303 0.567 RESID 54 (G): H 9.080 9.080 8.148 0.932 RESID 55 (E): N 118.200 118.200 122.559 -4.359 RESID 55 (E): C 177.350 177.350 176.809 0.541 RESID 55 (E): CA 56.100 56.100 57.508 -1.408 RESID 55 (E): CB 31.140 31.140 30.300 0.840 RESID 55 (E): H 8.790 8.790 8.519 0.271 RESID 56 (G): N 109.740 109.740 106.506 3.234 RESID 56 (G): C 173.400 173.400 173.247 0.153 RESID 56 (G): CA 44.690 44.690 44.426 0.264 RESID 56 (G): H 8.580 8.580 8.252 0.328 RESID 57 (E): N 122.180 122.180 120.982 1.198 RESID 57 (E): C 175.970 175.970 174.995 0.975 RESID 57 (E): CA 55.100 55.100 56.063 -0.963 RESID 57 (E): CB 31.770 31.770 31.357 0.413 RESID 57 (E): H 8.810 8.810 8.175 0.635 RESID 58 (L): N 126.040 126.040 128.562 -2.522 RESID 58 (L): C 173.100 173.100 173.963 -0.863 RESID 58 (L): CA 53.680 53.680 54.161 -0.481 RESID 58 (L): CB 46.440 46.440 45.216 1.224 RESID 58 (L): H 8.720 8.720 8.447 0.273 RESID 59 (Q): N 127.940 127.940 127.977 -0.037 RESID 59 (Q): C 174.540 174.540 174.381 0.159 RESID 59 (Q): CA 53.840 53.840 54.245 -0.405 RESID 59 (Q): CB 29.790 29.790 31.638 -1.848 RESID 59 (Q): H 8.400 8.400 8.879 -0.479 RESID 60 (I): N 124.610 124.610 126.039 -1.429 RESID 60 (I): C 174.340 174.340 173.017 1.323 RESID 60 (I): CA 61.330 61.330 59.692 1.638 RESID 60 (I): CB 40.750 40.750 41.871 -1.121 RESID 60 (I): H 9.100 9.100 8.425 0.675 RESID 61 (D): N 127.350 127.350 128.875 -1.525 RESID 61 (D): C 176.210 176.210 174.906 1.304 RESID 61 (D): CA 53.900 53.900 53.132 0.768 RESID 61 (D): CB 42.480 42.480 40.670 1.810 RESID 61 (D): H 9.070 9.070 8.241 0.829 RESID 62 (G): N 110.340 110.340 106.759 3.581 RESID 62 (G): C 170.870 170.870 171.863 -0.993 RESID 62 (G): CA 45.490 45.490 44.384 1.106 RESID 62 (G): H 6.590 6.590 7.586 -0.996 RESID 63 (V): N 122.570 122.570 119.546 3.024 RESID 63 (V): C 176.030 176.030 174.124 1.906 RESID 63 (V): CA 61.010 61.010 60.470 0.540 RESID 63 (V): CB 34.850 34.850 34.648 0.202 RESID 63 (V): H 8.070 8.070 7.757 0.313 RESID 64 (V): N 125.470 125.470 128.802 -3.332 RESID 64 (V): C 174.410 174.410 173.518 0.892 RESID 64 (V): CA 61.220 61.220 60.083 1.137 RESID 64 (V): CB 35.690 35.690 35.258 0.432 RESID 64 (V): H 9.010 9.010 8.010 1.000 RESID 65 (K): N 129.120 129.120 127.416 1.704 RESID 65 (K): C 175.120 175.120 175.445 -0.325 RESID 65 (K): CA 54.310 54.310 54.121 0.189 RESID 65 (K): CB 32.440 32.440 35.482 -3.042 RESID 65 (K): H 9.150 9.150 8.102 1.048 RESID 66 (G): N 115.020 115.020 110.833 4.187 RESID 66 (G): C 170.210 170.210 172.067 -1.857 RESID 66 (G): CA 44.480 44.480 44.801 -0.321 RESID 66 (G): H 8.300 8.300 8.381 -0.081 RESID 67 (D): N 115.420 115.420 125.016 -9.596 RESID 67 (D): C 176.920 176.920 174.922 1.998 RESID 67 (D): CA 53.330 53.330 52.789 0.541 RESID 67 (D): CB 41.950 41.950 42.061 -0.111 RESID 67 (D): H 7.690 7.690 8.520 -0.830 RESID 68 (V): N 122.440 122.440 124.239 -1.799 RESID 68 (V): C 174.450 174.450 174.150 0.300 RESID 68 (V): CA 60.970 60.970 60.818 0.152 RESID 68 (V): CB 35.240 35.240 34.241 0.999 RESID 68 (V): H 8.930 8.930 8.142 0.788 RESID 69 (R): N 130.610 130.610 128.291 2.319 RESID 69 (R): C 175.150 175.150 174.100 1.050 RESID 69 (R): CA 54.820 54.820 54.500 0.320 RESID 69 (R): CB 32.000 32.000 33.513 -1.513 RESID 69 (R): H 9.110 9.110 8.510 0.600 RESID 70 (V): N 114.530 114.530 125.362 -10.832 RESID 70 (V): C 175.440 175.440 174.109 1.331 RESID 70 (V): CA 58.400 58.400 59.960 -1.560 RESID 70 (V): CB 35.370 35.370 35.982 -0.612 RESID 70 (V): H 8.290 8.290 7.947 0.343 RESID 71 (G): N 108.150 108.150 109.551 -1.401 RESID 71 (G): C 174.710 174.710 173.202 1.508 RESID 71 (G): CA 47.900 47.900 46.588 1.312 RESID 71 (G): H 8.110 8.110 8.362 -0.252 RESID 72 (R): N 120.660 120.660 121.742 -1.082 RESID 72 (R): C 173.620 173.620 173.967 -0.347 RESID 72 (R): CA 55.320 55.320 54.774 0.546 RESID 72 (R): CB 33.780 33.780 32.702 1.078 RESID 72 (R): H 7.690 7.690 7.738 -0.048 RESID 73 (L): N 125.710 125.710 129.168 -3.458 RESID 73 (L): C 175.230 175.230 174.746 0.484 RESID 73 (L): CA 52.550 52.550 53.907 -1.357 RESID 73 (L): CB 46.530 46.530 45.744 0.786 RESID 73 (L): H 8.570 8.570 8.749 -0.179 RESID 74 (T): N 123.150 123.150 123.826 -0.676 RESID 74 (T): C 173.670 173.670 173.797 -0.127 RESID 74 (T): CA 61.480 61.480 61.388 0.092 RESID 74 (T): CB 70.710 70.710 69.853 0.857 RESID 74 (T): H 8.860 8.860 8.393 0.467 RESID 75 (V): N 127.890 127.890 128.440 -0.550 RESID 75 (V): C 176.800 176.800 176.620 0.180 RESID 75 (V): CA 61.130 61.130 62.274 -1.144 RESID 75 (V): CB 32.840 32.840 31.214 1.626 RESID 75 (V): H 8.910 8.910 8.020 0.890 RESID 76 (G): N 116.590 116.590 114.917 1.673 RESID 76 (G): C 174.060 174.060 174.080 -0.020 RESID 76 (G): CA 45.230 45.230 45.572 -0.342 RESID 76 (G): H 8.980 8.980 8.694 0.286 RESID 77 (E): N 121.140 121.140 118.970 2.170 RESID 77 (E): C 178.620 178.620 178.360 0.260 RESID 77 (E): CA 60.500 60.500 58.156 2.344 RESID 77 (E): CB 30.120 30.120 29.968 0.152 RESID 77 (E): H 9.260 9.260 8.301 0.959 RESID 78 (T): N 105.330 105.330 113.530 -8.200 RESID 78 (T): C 174.990 174.990 175.641 -0.651 RESID 78 (T): CA 62.040 62.040 64.624 -2.584 RESID 78 (T): CB 69.880 69.880 68.548 1.332 RESID 78 (T): H 8.010 8.010 8.056 -0.046 RESID 79 (G): N 111.420 111.420 109.484 1.936 RESID 79 (G): C 174.270 174.270 174.308 -0.038 RESID 79 (G): CA 45.250 45.250 46.105 -0.855 RESID 79 (G): H 8.240 8.240 8.465 -0.225 RESID 80 (H): N 123.970 123.970 118.424 5.546 RESID 80 (H): C 173.800 173.800 174.120 -0.320 RESID 80 (H): CA 54.860 54.860 55.547 -0.687 RESID 80 (H): CB 35.070 35.070 31.234 3.836 RESID 80 (H): H 8.860 8.860 7.717 1.143 RESID 81 (V): N 125.720 125.720 126.164 -0.444 RESID 81 (V): C 174.580 174.580 173.561 1.019 RESID 81 (V): CA 60.660 60.660 62.271 -1.611 RESID 81 (V): CB 34.860 34.860 34.930 -0.070 RESID 81 (V): H 8.900 8.900 8.250 0.650 RESID 82 (E): N 129.500 129.500 128.039 1.461 RESID 82 (E): C 175.200 175.200 175.402 -0.202 RESID 82 (E): CA 53.900 53.900 54.798 -0.898 RESID 82 (E): CB 30.870 30.870 32.437 -1.567 RESID 82 (E): H 9.270 9.270 8.119 1.151 RESID 83 (G): N 114.070 114.070 112.531 1.539 RESID 83 (G): C 171.310 171.310 172.446 -1.136 RESID 83 (G): CA 44.950 44.950 45.078 -0.128 RESID 83 (G): H 8.450 8.450 7.922 0.528 RESID 84 (S): N 113.810 113.810 116.892 -3.082 RESID 84 (S): C 173.140 173.140 173.329 -0.189 RESID 84 (S): CA 57.720 57.720 57.928 -0.208 RESID 84 (S): CB 64.950 64.950 65.113 -0.163 RESID 84 (S): H 8.320 8.320 8.360 -0.040 RESID 85 (V): N 121.060 121.060 124.064 -3.004 RESID 85 (V): C 174.960 174.960 173.258 1.702 RESID 85 (V): CA 60.420 60.420 60.581 -0.161 RESID 85 (V): CB 34.900 34.900 36.003 -1.103 RESID 85 (V): H 8.730 8.730 7.945 0.785 RESID 86 (Y): N 129.090 129.090 126.237 2.853 RESID 86 (Y): C 174.420 174.420 174.137 0.283 RESID 86 (Y): CA 56.460 56.460 55.983 0.477 RESID 86 (Y): CB 40.850 40.850 42.190 -1.340 RESID 86 (Y): H 9.580 9.580 9.248 0.332 RESID 87 (A): N 122.670 122.670 125.372 -2.702 RESID 87 (A): C 177.320 177.320 176.627 0.693 RESID 87 (A): CA 51.260 51.260 50.754 0.506 RESID 87 (A): CB 22.450 22.450 22.270 0.180 RESID 87 (A): H 8.080 8.080 8.413 -0.333 RESID 88 (E): N 120.180 120.180 121.959 -1.779 RESID 88 (E): C 177.310 177.310 176.654 0.656 RESID 88 (E): CA 59.190 59.190 58.966 0.224 RESID 88 (E): CB 29.650 29.650 30.214 -0.564 RESID 88 (E): H 8.640 8.640 8.602 0.038 RESID 89 (A): N 118.770 118.770 118.608 0.162 RESID 89 (A): C 175.890 175.890 175.250 0.640 RESID 89 (A): CA 51.510 51.510 50.495 1.015 RESID 89 (A): CB 22.270 22.270 22.954 -0.684 RESID 89 (A): H 7.340 7.340 7.800 -0.460 RESID 90 (V): N 119.720 119.720 121.560 -1.840 RESID 90 (V): C 174.710 174.710 173.545 1.165 RESID 90 (V): CA 60.520 60.520 61.438 -0.917 RESID 90 (V): CB 35.990 35.990 36.230 -0.240 RESID 90 (V): H 8.490 8.490 8.120 0.370 RESID 91 (E): N 128.200 128.200 128.946 -0.746 RESID 91 (E): C 175.470 175.470 175.293 0.177 RESID 91 (E): CA 54.790 54.790 54.493 0.297 RESID 91 (E): CB 32.680 32.680 32.421 0.259 RESID 91 (E): H 9.070 9.070 8.860 0.210 RESID 92 (V): N 122.080 122.080 124.050 -1.970 RESID 92 (V): C 174.490 174.490 175.756 -1.266 RESID 92 (V): CA 62.660 62.660 61.837 0.823 RESID 92 (V): CB 33.090 33.090 32.062 1.028 RESID 92 (V): H 9.450 9.450 8.211 1.239 RESID 93 (R): N 123.900 123.900 121.663 2.237 RESID 93 (R): C 176.280 176.280 175.365 0.915 RESID 93 (R): CA 56.290 56.290 55.343 0.947 RESID 93 (R): CB 30.890 30.890 31.758 -0.868 RESID 93 (R): H 9.200 9.200 8.226 0.974 RESID 94 (G): N 111.100 111.100 106.552 4.548 RESID 94 (G): C 170.710 170.710 172.358 -1.648 RESID 94 (G): CA 45.790 45.790 44.943 0.847 RESID 94 (G): H 6.250 6.250 7.921 -1.671 RESID 95 (R): N 126.190 126.190 119.835 6.355 RESID 95 (R): C 175.570 175.570 174.505 1.065 RESID 95 (R): CA 54.670 54.670 55.671 -1.001 RESID 95 (R): CB 33.920 33.920 32.863 1.057 RESID 95 (R): H 8.140 8.140 7.824 0.316 RESID 96 (V): N 124.800 124.800 124.235 0.565 RESID 96 (V): C 174.070 174.070 173.376 0.694 RESID 96 (V): CA 61.160 61.160 59.857 1.303 RESID 96 (V): CB 35.860 35.860 35.183 0.677 RESID 96 (V): H 9.430 9.430 8.476 0.954 RESID 97 (V): N 128.010 128.010 124.533 3.477 RESID 97 (V): C 176.430 176.430 174.232 2.198 RESID 97 (V): CA 61.080 61.080 59.719 1.361 RESID 97 (V): CB 33.630 33.630 33.867 -0.236 RESID 97 (V): H 9.260 9.260 8.523 0.737 RESID 98 (G): N 116.340 116.340 114.636 1.704 RESID 98 (G): C 171.770 171.770 172.241 -0.471 RESID 98 (G): CA 45.890 45.890 46.169 -0.279 RESID 98 (G): H 8.600 8.600 8.446 0.154 RESID 99 (A): N 124.110 124.110 123.891 0.219 RESID 99 (A): C 176.060 176.060 174.568 1.492 RESID 99 (A): CA 51.690 51.690 52.178 -0.488 RESID 99 (A): CB 21.700 21.700 22.124 -0.424 RESID 99 (A): H 8.110 8.110 7.792 0.318 RESID 100 (I): N 119.340 119.340 122.689 -3.349 RESID 100 (I): C 174.770 174.770 173.162 1.608 RESID 100 (I): CA 60.620 60.620 59.458 1.162 RESID 100 (I): CB 42.320 42.320 42.328 -0.007 RESID 100 (I): H 8.910 8.910 8.208 0.702 RESID 101 (T): N 127.010 127.010 124.099 2.911 RESID 101 (T): C 173.980 173.980 172.870 1.110 RESID 101 (T): CA 61.620 61.620 61.230 0.390 RESID 101 (T): CB 69.700 69.700 70.993 -1.293 RESID 101 (T): H 8.950 8.950 8.035 0.915 RESID 102 (S): N 119.870 119.870 119.395 0.475 RESID 102 (S): C 174.000 174.000 173.184 0.816 RESID 102 (S): CA 56.190 56.190 56.003 0.187 RESID 102 (S): CB 64.710 64.710 65.431 -0.721 RESID 102 (S): H 8.800 8.800 8.295 0.505 RESID 103 (K): N 124.650 124.650 121.685 2.965 RESID 103 (K): C 177.200 177.200 175.771 1.429 RESID 103 (K): CA 61.300 61.300 57.174 4.126 RESID 103 (K): CB 32.510 32.510 33.416 -0.906 RESID 103 (K): H 7.560 7.560 8.274 -0.714 RESID 104 (Q): N 115.370 115.370 115.047 0.323 RESID 104 (Q): C 174.650 174.650 173.969 0.681 RESID 104 (Q): CA 54.860 54.860 54.267 0.593 RESID 104 (Q): CB 31.880 31.880 32.899 -1.019 RESID 104 (Q): H 7.650 7.650 7.765 -0.115 RESID 105 (V): N 125.510 125.510 122.634 2.876 RESID 105 (V): C 174.530 174.530 173.509 1.021 RESID 105 (V): CA 60.920 60.920 59.881 1.039 RESID 105 (V): CB 35.000 35.000 36.290 -1.290 RESID 105 (V): H 8.670 8.670 8.091 0.579 RESID 106 (R): CA 55.050 55.050 54.278 0.772 RESID 106 (R): CB 33.740 33.740 32.741 0.999 RESID 106 (R): H 8.560 8.560 8.229 0.331 RESID 107 (L): N 125.820 125.820 126.320 -0.500 RESID 107 (L): C 176.190 176.190 175.183 1.007 RESID 107 (L): CA 53.570 53.570 54.451 -0.881 RESID 107 (L): CB 41.130 41.130 40.343 0.787 RESID 107 (L): H 8.730 8.730 8.194 0.536 RESID 108 (Y): N 120.870 120.870 124.604 -3.734 RESID 108 (Y): C 178.880 178.880 176.956 1.924 RESID 108 (Y): CA 59.530 59.530 58.546 0.984 RESID 108 (Y): CB 39.780 39.780 40.638 -0.858 RESID 108 (Y): H 8.280 8.280 8.541 -0.261 RESID 109 (G): N 112.380 112.380 110.292 2.088 RESID 109 (G): C 172.330 172.330 174.223 -1.893 RESID 109 (G): CA 47.280 47.280 45.204 2.076 RESID 109 (G): H 10.080 10.080 8.807 1.273 RESID 110 (T): N 103.280 103.280 115.066 -11.786 RESID 110 (T): C 175.370 175.370 175.394 -0.024 RESID 110 (T): CA 61.220 61.220 62.927 -1.707 RESID 110 (T): CB 70.160 70.160 68.168 1.992 RESID 110 (T): H 6.910 6.910 8.381 -1.471 RESID 111 (S): N 118.040 118.040 116.876 1.164 RESID 111 (S): C 174.740 174.740 173.127 1.613 RESID 111 (S): CA 59.070 59.070 59.693 -0.623 RESID 111 (S): CB 67.870 67.870 64.220 3.650 RESID 111 (S): H 7.960 7.960 7.392 0.568 RESID 112 (Y): N 124.220 124.220 121.007 3.213 RESID 112 (Y): C 174.090 174.090 174.171 -0.081 RESID 112 (Y): CA 57.410 57.410 57.159 0.251 RESID 112 (Y): CB 41.690 41.690 43.272 -1.582 RESID 112 (Y): H 8.720 8.720 8.151 0.569 RESID 113 (V): N 129.090 129.090 124.338 4.752 RESID 113 (V): C 173.870 173.870 173.826 0.044 RESID 113 (V): CA 61.040 61.040 61.414 -0.374 RESID 113 (V): CB 34.930 34.930 34.888 0.042 RESID 113 (V): H 9.640 9.640 8.066 1.574 RESID 114 (D): N 127.460 127.460 127.242 0.218 RESID 114 (D): C 176.250 176.250 175.307 0.943 RESID 114 (D): CA 51.470 51.470 52.797 -1.327 RESID 114 (D): CB 43.220 43.220 43.640 -0.420 RESID 114 (D): H 8.630 8.630 8.206 0.424 RESID 115 (G): N 113.040 113.040 111.366 1.674 RESID 115 (G): C 171.140 171.140 172.589 -1.449 RESID 115 (G): CA 45.150 45.150 45.045 0.105 RESID 115 (G): H 8.880 8.880 8.186 0.694 RESID 116 (D): N 117.450 117.450 122.395 -4.945 RESID 116 (D): C 176.850 176.850 175.304 1.546 RESID 116 (D): CA 53.360 53.360 55.210 -1.850 RESID 116 (D): CB 42.370 42.370 41.446 0.924 RESID 116 (D): H 7.390 7.390 8.060 -0.670 RESID 117 (I): N 121.440 121.440 125.381 -3.941 RESID 117 (I): C 176.780 176.780 173.666 3.114 RESID 117 (I): CA 60.720 60.720 59.014 1.706 RESID 117 (I): CB 38.630 38.630 41.557 -2.927 RESID 117 (I): H 9.200 9.200 7.952 1.248 RESID 118 (T): N 131.550 131.550 124.498 7.052 RESID 118 (T): C 173.630 173.630 172.919 0.711 RESID 118 (T): CA 62.110 62.110 61.060 1.050 RESID 118 (T): CB 67.860 67.860 70.213 -2.353 RESID 118 (T): H 9.560 9.560 7.996 1.564 RESID 119 (H): N 121.300 121.300 122.907 -1.607 RESID 119 (H): C 174.780 174.780 174.098 0.682 RESID 119 (H): CA 55.850 55.850 53.860 1.990 RESID 119 (H): CB 32.550 32.550 32.414 0.136 RESID 119 (H): H 8.290 8.290 8.138 0.152 RESID 120 (E): N 118.130 118.130 118.575 -0.445 RESID 120 (E): C 177.120 177.120 177.022 0.098 RESID 120 (E): CA 58.780 58.780 57.351 1.429 RESID 120 (E): CB 30.300 30.300 30.629 -0.329 RESID 120 (E): H 7.710 7.710 8.638 -0.928 RESID 121 (Q): N 117.670 117.670 118.518 -0.848 RESID 121 (Q): C 172.760 172.760 174.011 -1.251 RESID 121 (Q): CA 55.880 55.880 54.798 1.082 RESID 121 (Q): CB 32.580 32.580 31.434 1.146 RESID 121 (Q): H 8.950 8.950 7.803 1.147 RESID 122 (L): N 126.250 126.250 119.252 6.998 RESID 122 (L): C 173.300 173.300 175.655 -2.355 RESID 122 (L): CA 53.820 53.820 52.930 0.890 RESID 122 (L): CB 45.450 45.450 44.786 0.664 RESID 122 (L): H 8.660 8.660 8.313 0.347 RESID 123 (A): N 126.670 126.670 124.373 2.297 RESID 123 (A): C 175.940 175.940 174.908 1.032 RESID 123 (A): CA 49.570 49.570 51.154 -1.584 RESID 123 (A): CB 22.350 22.350 22.007 0.343 RESID 123 (A): H 8.090 8.090 8.527 -0.437 RESID 124 (M): N 119.800 119.800 119.946 -0.146 RESID 124 (M): C 174.960 174.960 174.842 0.118 RESID 124 (M): CA 54.770 54.770 54.543 0.227 RESID 124 (M): CB 37.620 37.620 35.423 2.197 RESID 124 (M): H 8.810 8.810 8.445 0.365 RESID 125 (E): N 125.500 125.500 122.156 3.344 RESID 125 (E): C 175.410 175.410 175.704 -0.294 RESID 125 (E): CA 54.670 54.670 53.281 1.389 RESID 125 (E): CB 31.510 31.510 31.811 -0.301 RESID 125 (E): H 8.760 8.760 8.369 0.391 RESID 126 (T): N 118.440 118.440 116.288 2.152 RESID 126 (T): C 174.300 174.300 174.876 -0.576 RESID 126 (T): CA 65.870 65.870 64.835 1.035 RESID 126 (T): CB 69.050 69.050 68.654 0.396 RESID 127 (G): N 116.970 116.970 111.102 5.868 RESID 127 (G): C 175.320 175.320 172.964 2.356 RESID 127 (G): CA 45.000 45.000 44.964 0.036 RESID 128 (A): N 124.190 124.190 123.602 0.588 RESID 128 (A): C 177.670 177.670 175.665 2.005 RESID 128 (A): CA 53.640 53.640 51.594 2.046 RESID 128 (A): CB 19.750 19.750 19.469 0.281 RESID 128 (A): H 7.930 7.930 7.651 0.279 RESID 129 (F): N 127.300 127.300 124.373 2.927 RESID 129 (F): C 173.400 173.400 173.224 0.176 RESID 129 (F): CA 56.890 56.890 57.161 -0.271 RESID 129 (F): CB 40.520 40.520 42.215 -1.695 RESID 129 (F): H 8.550 8.550 8.083 0.467 RESID 130 (F): N 131.220 131.220 124.784 6.436 RESID 130 (F): C 173.550 173.550 173.878 -0.328 RESID 130 (F): CA 53.370 53.370 55.998 -2.628 RESID 130 (F): CB 40.460 40.460 40.804 -0.344 RESID 130 (F): H 8.860 8.860 8.709 0.151 RESID 131 (Q): N 130.230 130.230 127.596 2.634 RESID 131 (Q): C 173.350 173.350 174.278 -0.928 RESID 131 (Q): CA 53.420 53.420 54.503 -1.083 RESID 131 (Q): CB 33.000 33.000 31.032 1.968 RESID 131 (Q): H 8.840 8.840 8.326 0.514 RESID 132 (G): N 112.460 112.460 108.094 4.366 RESID 132 (G): C 172.750 172.750 173.013 -0.263 RESID 132 (G): CA 44.470 44.470 44.939 -0.469 RESID 133 (R): N 119.950 119.950 119.662 0.288 RESID 133 (R): C 173.910 173.910 175.834 -1.924 RESID 133 (R): CA 55.870 55.870 54.058 1.812 RESID 133 (R): CB 32.190 32.190 29.544 2.647 RESID 133 (R): H 8.470 8.470 8.227 0.243 RESID 134 (S): N 119.120 119.120 119.166 -0.046 RESID 134 (S): C 174.260 174.260 174.356 -0.096 RESID 134 (S): CA 57.140 57.140 57.782 -0.642 RESID 134 (S): CB 63.450 63.450 64.286 -0.836 RESID 134 (S): H 8.680 8.680 8.540 0.140 RESID 135 (L): N 127.740 127.740 128.667 -0.927 RESID 135 (L): C 174.990 174.990 175.461 -0.471 RESID 135 (L): CA 53.220 53.220 53.865 -0.645 RESID 135 (L): CB 45.180 45.180 43.017 2.163 RESID 135 (L): H 8.560 8.560 8.437 0.123 RESID 136 (K): N 118.190 118.190 124.380 -6.190 RESID 136 (K): C 178.030 178.030 176.057 1.973 RESID 136 (K): CA 52.060 52.060 55.774 -3.714 RESID 136 (K): CB 32.010 32.010 33.014 -1.004 RESID 136 (K): H 8.180 8.180 8.370 -0.190 RESID 137 (F): N 121.570 121.570 126.825 -5.255 RESID 137 (F): C 176.370 176.370 176.357 0.013 RESID 137 (F): CA 58.940 58.940 58.907 0.033 RESID 137 (F): CB 39.730 39.730 39.912 -0.182 RESID 137 (F): H 7.800 7.800 8.757 -0.957 RESID 138 (Q): N 123.070 123.070 121.671 1.399 RESID 138 (Q): H 8.560 8.560 6.658 1.902 N HA C CA CB H RESID 39 (A): 8.788 ----- 1.014 0.644 -1.049 0.595 RESID 40 (S): -4.624 ----- 0.366 3.196 1.127 -0.317 RESID 41 (L): 8.683 ----- -1.886 0.718 1.587 1.311 RESID 42 (L): 3.137 ----- -2.193 -0.914 -2.367 0.571 RESID 43 (S): 4.040 ----- -1.751 -0.516 0.189 0.363 RESID 44 (A): -2.475 ----- -1.476 0.201 -0.334 0.147 RESID 45 (D): -4.362 ----- 1.095 -0.443 2.739 -0.610 RESID 46 (L): -0.331 ----- 0.699 0.462 2.094 0.204 RESID 47 (T): 3.799 ----- 0.133 1.278 1.652 0.627 RESID 48 (I): 1.988 ----- -0.780 0.075 1.092 1.223 RESID 49 (E): 3.767 ----- -1.377 -0.544 0.558 0.147 RESID 50 (G): 3.955 ----- -4.371 -1.028 ----- -0.459 RESID 51 (G): -9.088 ----- 0.406 -0.299 ----- -0.436 RESID 52 (V): 5.841 ----- 0.957 0.990 1.500 1.153 RESID 53 (T): 2.482 ----- -0.185 -0.771 1.403 0.847 RESID 54 (G): -0.826 ----- -1.172 0.567 ----- 0.932 RESID 55 (E): -4.359 ----- 0.541 -1.408 0.840 0.271 RESID 56 (G): 3.234 ----- 0.153 0.264 ----- 0.328 RESID 57 (E): 1.198 ----- 0.975 -0.963 0.413 0.635 RESID 58 (L): -2.522 ----- -0.863 -0.481 1.224 0.273 RESID 59 (Q): -0.037 ----- 0.159 -0.405 -1.848 -0.479 RESID 60 (I): -1.429 ----- 1.323 1.638 -1.121 0.675 RESID 61 (D): -1.525 ----- 1.304 0.768 1.810 0.829 RESID 62 (G): 3.581 ----- -0.993 1.106 ----- -0.996 RESID 63 (V): 3.024 ----- 1.906 0.540 0.202 0.313 RESID 64 (V): -3.332 ----- 0.892 1.137 0.432 1.000 RESID 65 (K): 1.704 ----- -0.325 0.189 -3.042 1.048 RESID 66 (G): 4.187 ----- -1.857 -0.321 ----- -0.081 RESID 67 (D): -9.596 ----- 1.998 0.541 -0.111 -0.830 RESID 68 (V): -1.799 ----- 0.300 0.152 0.999 0.788 RESID 69 (R): 2.319 ----- 1.050 0.320 -1.513 0.600 RESID 70 (V): -10.832 ----- 1.331 -1.560 -0.612 0.343 RESID 71 (G): -1.401 ----- 1.508 1.312 ----- -0.252 RESID 72 (R): -1.082 ----- -0.347 0.546 1.078 -0.048 RESID 73 (L): -3.458 ----- 0.484 -1.357 0.786 -0.179 RESID 74 (T): -0.676 ----- -0.127 0.092 0.857 0.467 RESID 75 (V): -0.550 ----- 0.180 -1.144 1.626 0.890 RESID 76 (G): 1.673 ----- -0.020 -0.342 ----- 0.286 RESID 77 (E): 2.170 ----- 0.260 2.344 0.152 0.959 RESID 78 (T): -8.200 ----- -0.651 -2.584 1.332 -0.046 RESID 79 (G): 1.936 ----- -0.038 -0.855 ----- -0.225 RESID 80 (H): 5.546 ----- -0.320 -0.687 3.836 1.143 RESID 81 (V): -0.444 ----- 1.019 -1.611 -0.070 0.650 RESID 82 (E): 1.461 ----- -0.202 -0.898 -1.567 1.151 RESID 83 (G): 1.539 ----- -1.136 -0.128 ----- 0.528 RESID 84 (S): -3.082 ----- -0.189 -0.208 -0.163 -0.040 RESID 85 (V): -3.004 ----- 1.702 -0.161 -1.103 0.785 RESID 86 (Y): 2.853 ----- 0.283 0.477 -1.340 0.332 RESID 87 (A): -2.702 ----- 0.693 0.506 0.180 -0.333 RESID 88 (E): -1.779 ----- 0.656 0.224 -0.564 0.038 RESID 89 (A): 0.162 ----- 0.640 1.015 -0.684 -0.460 RESID 90 (V): -1.840 ----- 1.165 -0.917 -0.240 0.370 RESID 91 (E): -0.746 ----- 0.177 0.297 0.259 0.210 RESID 92 (V): -1.970 ----- -1.266 0.823 1.028 1.239 RESID 93 (R): 2.237 ----- 0.915 0.947 -0.868 0.974 RESID 94 (G): 4.548 ----- -1.648 0.847 ----- -1.671 RESID 95 (R): 6.355 ----- 1.065 -1.001 1.057 0.316 RESID 96 (V): 0.565 ----- 0.694 1.303 0.677 0.954 RESID 97 (V): 3.477 ----- 2.198 1.361 -0.236 0.737 RESID 98 (G): 1.704 ----- -0.471 -0.279 ----- 0.154 RESID 99 (A): 0.219 ----- 1.492 -0.488 -0.424 0.318 RESID 100 (I): -3.349 ----- 1.608 1.162 -0.007 0.702 RESID 101 (T): 2.911 ----- 1.110 0.390 -1.293 0.915 RESID 102 (S): 0.475 ----- 0.816 0.187 -0.721 0.505 RESID 103 (K): 2.965 ----- 1.429 4.126 -0.906 -0.714 RESID 104 (Q): 0.323 ----- 0.681 0.593 -1.019 -0.115 RESID 105 (V): 2.876 ----- 1.021 1.039 -1.290 0.579 RESID 106 (R): ----- ----- ----- 0.772 0.999 0.331 RESID 107 (L): -0.500 ----- 1.007 -0.881 0.787 0.536 RESID 108 (Y): -3.734 ----- 1.924 0.984 -0.858 -0.261 RESID 109 (G): 2.088 ----- -1.893 2.076 ----- 1.273 RESID 110 (T): -11.786 ----- -0.024 -1.707 1.992 -1.471 RESID 111 (S): 1.164 ----- 1.613 -0.623 3.650 0.568 RESID 112 (Y): 3.213 ----- -0.081 0.251 -1.582 0.569 RESID 113 (V): 4.752 ----- 0.044 -0.374 0.042 1.574 RESID 114 (D): 0.218 ----- 0.943 -1.327 -0.420 0.424 RESID 115 (G): 1.674 ----- -1.449 0.105 ----- 0.694 RESID 116 (D): -4.945 ----- 1.546 -1.850 0.924 -0.670 RESID 117 (I): -3.941 ----- 3.114 1.706 -2.927 1.248 RESID 118 (T): 7.052 ----- 0.711 1.050 -2.353 1.564 RESID 119 (H): -1.607 ----- 0.682 1.990 0.136 0.152 RESID 120 (E): -0.445 ----- 0.098 1.429 -0.329 -0.928 RESID 121 (Q): -0.848 ----- -1.251 1.082 1.146 1.147 RESID 122 (L): 6.998 ----- -2.355 0.890 0.664 0.347 RESID 123 (A): 2.297 ----- 1.032 -1.584 0.343 -0.437 RESID 124 (M): -0.146 ----- 0.118 0.227 2.197 0.365 RESID 125 (E): 3.344 ----- -0.294 1.389 -0.301 0.391 RESID 126 (T): 2.152 ----- -0.576 1.035 0.396 ----- RESID 127 (G): 5.868 ----- 2.356 0.036 ----- ----- RESID 128 (A): 0.588 ----- 2.005 2.046 0.281 0.279 RESID 129 (F): 2.927 ----- 0.176 -0.271 -1.695 0.467 RESID 130 (F): 6.436 ----- -0.328 -2.628 -0.344 0.151 RESID 131 (Q): 2.634 ----- -0.928 -1.083 1.968 0.514 RESID 132 (G): 4.366 ----- -0.263 -0.469 ----- ----- RESID 133 (R): 0.288 ----- -1.924 1.812 2.647 0.243 RESID 134 (S): -0.046 ----- -0.096 -0.642 -0.836 0.140 RESID 135 (L): -0.927 ----- -0.471 -0.645 2.163 0.123 RESID 136 (K): -6.190 ----- 1.973 -3.714 -1.004 -0.190 RESID 137 (F): -5.255 ----- 0.013 0.033 -0.182 -0.957 RESID 138 (Q): 1.399 ----- ----- ----- ----- 1.902 DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 99 Average Difference: -0.398 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 99 Average Difference: -0.229 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 99 Average Difference: -0.133 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 83 Average Difference: -0.190 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 97 Average Difference: -0.332 +/- 0.656 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.908 -0.008 RESID 39 (A): N 130.020 130.020 117.607 12.413 RESID 39 (A): C 177.440 177.440 176.161 1.279 RESID 39 (A): CA 52.380 52.380 51.330 1.050 RESID 39 (A): CB 19.820 19.820 21.868 -2.048 RESID 39 (A): H 8.200 8.200 7.416 0.784 RESID 40 (S): N 115.080 115.080 116.135 -1.055 RESID 40 (S): C 173.460 173.460 172.373 1.087 RESID 40 (S): CA 60.040 60.040 57.358 2.682 RESID 40 (S): CB 66.420 66.420 65.525 0.895 RESID 40 (S): H 7.970 7.970 8.491 -0.521 RESID 41 (L): N 127.860 127.860 120.172 7.688 RESID 41 (L): C 174.130 174.130 175.369 -1.239 RESID 41 (L): CA 54.660 54.660 53.839 0.821 RESID 41 (L): CB 46.300 46.300 43.239 3.061 RESID 41 (L): H 9.490 9.490 8.405 1.085 RESID 42 (L): N 126.730 126.730 125.422 1.308 RESID 42 (L): C 175.120 175.120 176.545 -1.425 RESID 42 (L): CA 52.710 52.710 53.746 -1.036 RESID 42 (L): CB 41.460 41.460 43.288 -1.828 RESID 42 (L): H 8.640 8.640 8.715 -0.075 RESID 43 (S): N 123.530 123.530 120.085 3.445 RESID 43 (S): C 172.810 172.810 175.563 -2.753 RESID 43 (S): CA 58.990 58.990 58.334 0.656 RESID 43 (S): CB 64.200 64.200 64.409 -0.210 RESID 43 (S): H 9.060 9.060 8.644 0.416 RESID 44 (A): N 119.250 119.250 120.215 -0.965 RESID 44 (A): C 177.720 177.720 178.087 -0.367 RESID 44 (A): CA 54.000 54.000 53.590 0.410 RESID 44 (A): CB 18.730 18.730 19.198 -0.468 RESID 44 (A): H 8.490 8.490 8.346 0.144 RESID 45 (D): N 114.450 114.450 117.661 -3.211 RESID 45 (D): C 175.800 175.800 175.462 0.338 RESID 45 (D): CA 53.980 53.980 54.972 -0.993 RESID 45 (D): CB 41.680 41.680 40.495 1.185 RESID 45 (D): H 8.080 8.080 8.004 0.076 RESID 46 (L): N 122.200 122.200 120.767 1.433 RESID 46 (L): C 176.290 176.290 175.600 0.690 RESID 46 (L): CA 54.620 54.620 54.256 0.364 RESID 46 (L): CB 45.960 45.960 43.229 2.731 RESID 46 (L): H 7.860 7.860 7.178 0.682 RESID 47 (T): N 119.850 119.850 118.313 1.537 RESID 47 (T): C 174.140 174.140 173.997 0.143 RESID 47 (T): CA 61.650 61.650 60.479 1.171 RESID 47 (T): CB 71.210 71.210 70.377 0.833 RESID 47 (T): H 9.000 9.000 8.386 0.614 RESID 48 (I): N 128.090 128.090 128.950 -0.860 RESID 48 (I): C 174.810 174.810 174.623 0.187 RESID 48 (I): CA 59.150 59.150 60.315 -1.165 RESID 48 (I): CB 40.110 40.110 39.064 1.046 RESID 48 (I): H 9.330 9.330 8.349 0.981 RESID 49 (E): N 129.080 129.080 126.019 3.061 RESID 49 (E): C 175.160 175.160 176.905 -1.745 RESID 49 (E): CA 54.500 54.500 55.504 -1.004 RESID 49 (E): CB 30.360 30.360 32.589 -2.228 RESID 49 (E): H 8.830 8.830 8.534 0.296 RESID 50 (G): N 114.250 114.250 113.621 0.629 RESID 50 (G): C 170.510 170.510 173.533 -3.023 RESID 50 (G): CA 45.060 45.060 45.208 -0.148 RESID 50 (G): H 8.320 8.320 8.872 -0.552 RESID 51 (G): N 102.740 102.740 108.963 -6.223 RESID 51 (G): C 174.230 174.230 172.462 1.768 RESID 51 (G): CA 44.880 44.880 45.316 -0.436 RESID 51 (G): H 8.000 8.000 7.679 0.321 RESID 52 (V): N 122.770 122.770 123.839 -1.069 RESID 52 (V): C 175.290 175.290 174.388 0.902 RESID 52 (V): CA 61.170 61.170 60.779 0.390 RESID 52 (V): CB 34.950 34.950 35.017 -0.067 RESID 52 (V): H 8.550 8.550 8.175 0.375 RESID 53 (T): N 121.860 121.860 124.033 -2.173 RESID 53 (T): C 173.790 173.790 174.047 -0.257 RESID 53 (T): CA 60.580 60.580 61.328 -0.748 RESID 53 (T): CB 72.310 72.310 70.197 2.113 RESID 53 (T): H 9.150 9.150 8.445 0.705 RESID 54 (G): N 112.960 112.960 112.454 0.506 RESID 54 (G): C 172.530 172.530 171.987 0.543 RESID 54 (G): CA 45.870 45.870 45.747 0.123 RESID 54 (G): H 9.080 9.080 8.025 1.055 RESID 55 (E): N 118.200 118.200 117.203 0.997 RESID 55 (E): C 177.350 177.350 174.695 2.655 RESID 55 (E): CA 56.100 56.100 55.826 0.274 RESID 55 (E): CB 31.140 31.140 31.676 -0.536 RESID 55 (E): H 8.790 8.790 8.914 -0.124 RESID 56 (G): N 109.740 109.740 110.171 -0.431 RESID 56 (G): C 173.400 173.400 173.081 0.319 RESID 56 (G): CA 44.690 44.690 44.659 0.031 RESID 56 (G): H 8.580 8.580 8.337 0.243 RESID 57 (E): N 122.180 122.180 121.804 0.376 RESID 57 (E): C 175.970 175.970 175.287 0.683 RESID 57 (E): CA 55.100 55.100 56.236 -1.136 RESID 57 (E): CB 31.770 31.770 30.561 1.209 RESID 57 (E): H 8.810 8.810 8.203 0.608 RESID 58 (L): N 126.040 126.040 128.952 -2.912 RESID 58 (L): C 173.100 173.100 174.359 -1.259 RESID 58 (L): CA 53.680 53.680 53.622 0.058 RESID 58 (L): CB 46.440 46.440 43.845 2.595 RESID 58 (L): H 8.720 8.720 8.609 0.111 RESID 59 (Q): N 127.940 127.940 128.884 -0.944 RESID 59 (Q): C 174.540 174.540 174.203 0.337 RESID 59 (Q): CA 53.840 53.840 54.559 -0.719 RESID 59 (Q): CB 29.790 29.790 29.599 0.191 RESID 59 (Q): H 8.400 8.400 8.303 0.097 RESID 60 (I): N 124.610 124.610 127.591 -2.981 RESID 60 (I): C 174.340 174.340 173.171 1.169 RESID 60 (I): CA 61.330 61.330 59.097 2.233 RESID 60 (I): CB 40.750 40.750 41.526 -0.776 RESID 60 (I): H 9.100 9.100 8.350 0.750 RESID 61 (D): N 127.350 127.350 128.359 -1.009 RESID 61 (D): C 176.210 176.210 175.036 1.174 RESID 61 (D): CA 53.900 53.900 53.795 0.105 RESID 61 (D): CB 42.480 42.480 40.529 1.950 RESID 61 (D): H 9.070 9.070 8.249 0.821 RESID 62 (G): N 110.340 110.340 107.007 3.333 RESID 62 (G): C 170.870 170.870 172.398 -1.528 RESID 62 (G): CA 45.490 45.490 44.285 1.205 RESID 62 (G): H 6.590 6.590 7.657 -1.067 RESID 63 (V): N 122.570 122.570 119.485 3.085 RESID 63 (V): C 176.030 176.030 175.122 0.908 RESID 63 (V): CA 61.010 61.010 60.380 0.630 RESID 63 (V): CB 34.850 34.850 32.334 2.516 RESID 63 (V): H 8.070 8.070 7.779 0.291 RESID 64 (V): N 125.470 125.470 129.042 -3.572 RESID 64 (V): C 174.410 174.410 174.433 -0.023 RESID 64 (V): CA 61.220 61.220 61.596 -0.376 RESID 64 (V): CB 35.690 35.690 32.624 3.066 RESID 64 (V): H 9.010 9.010 8.240 0.770 RESID 65 (K): N 129.120 129.120 126.647 2.473 RESID 65 (K): C 175.120 175.120 176.581 -1.461 RESID 65 (K): CA 54.310 54.310 54.191 0.119 RESID 65 (K): CB 32.440 32.440 36.452 -4.012 RESID 65 (K): H 9.150 9.150 8.362 0.788 RESID 66 (G): N 115.020 115.020 112.334 2.686 RESID 66 (G): C 170.210 170.210 173.425 -3.215 RESID 66 (G): CA 44.480 44.480 44.367 0.113 RESID 66 (G): H 8.300 8.300 8.300 0.000 RESID 67 (D): N 115.420 115.420 121.130 -5.710 RESID 67 (D): C 176.920 176.920 176.512 0.408 RESID 67 (D): CA 53.330 53.330 53.471 -0.140 RESID 67 (D): CB 41.950 41.950 42.371 -0.421 RESID 67 (D): H 7.690 7.690 8.209 -0.519 RESID 68 (V): N 122.440 122.440 118.995 3.445 RESID 68 (V): C 174.450 174.450 174.831 -0.381 RESID 68 (V): CA 60.970 60.970 61.191 -0.221 RESID 68 (V): CB 35.240 35.240 33.057 2.183 RESID 68 (V): H 8.930 8.930 7.823 1.107 RESID 69 (R): N 130.610 130.610 128.443 2.167 RESID 69 (R): C 175.150 175.150 174.651 0.499 RESID 69 (R): CA 54.820 54.820 55.123 -0.303 RESID 69 (R): CB 32.000 32.000 31.626 0.374 RESID 69 (R): H 9.110 9.110 8.660 0.450 RESID 70 (V): N 114.530 114.530 122.754 -8.224 RESID 70 (V): C 175.440 175.440 175.833 -0.393 RESID 70 (V): CA 58.400 58.400 60.706 -2.307 RESID 70 (V): CB 35.370 35.370 36.209 -0.839 RESID 70 (V): H 8.290 8.290 7.577 0.713 RESID 71 (G): N 108.150 108.150 110.442 -2.292 RESID 71 (G): C 174.710 174.710 173.676 1.034 RESID 71 (G): CA 47.900 47.900 46.465 1.435 RESID 71 (G): H 8.110 8.110 8.782 -0.672 RESID 72 (R): N 120.660 120.660 120.930 -0.270 RESID 72 (R): C 173.620 173.620 174.241 -0.621 RESID 72 (R): CA 55.320 55.320 54.835 0.485 RESID 72 (R): CB 33.780 33.780 32.533 1.247 RESID 72 (R): H 7.690 7.690 7.580 0.110 RESID 73 (L): N 125.710 125.710 127.714 -2.004 RESID 73 (L): C 175.230 175.230 174.621 0.609 RESID 73 (L): CA 52.550 52.550 53.943 -1.393 RESID 73 (L): CB 46.530 46.530 45.098 1.432 RESID 73 (L): H 8.570 8.570 8.752 -0.182 RESID 74 (T): N 123.150 123.150 125.075 -1.925 RESID 74 (T): C 173.670 173.670 173.664 0.006 RESID 74 (T): CA 61.480 61.480 61.320 0.160 RESID 74 (T): CB 70.710 70.710 69.798 0.912 RESID 74 (T): H 8.860 8.860 8.739 0.121 RESID 75 (V): N 127.890 127.890 128.392 -0.502 RESID 75 (V): C 176.800 176.800 176.704 0.096 RESID 75 (V): CA 61.130 61.130 61.830 -0.700 RESID 75 (V): CB 32.840 32.840 30.555 2.285 RESID 75 (V): H 8.910 8.910 8.524 0.386 RESID 76 (G): N 116.590 116.590 116.115 0.475 RESID 76 (G): C 174.060 174.060 174.012 0.048 RESID 76 (G): CA 45.230 45.230 45.708 -0.478 RESID 76 (G): H 8.980 8.980 8.842 0.138 RESID 77 (E): N 121.140 121.140 118.552 2.588 RESID 77 (E): C 178.620 178.620 178.798 -0.178 RESID 77 (E): CA 60.500 60.500 58.139 2.361 RESID 77 (E): CB 30.120 30.120 30.068 0.052 RESID 77 (E): H 9.260 9.260 8.847 0.413 RESID 78 (T): N 105.330 105.330 114.246 -8.916 RESID 78 (T): C 174.990 174.990 175.230 -0.240 RESID 78 (T): CA 62.040 62.040 64.820 -2.780 RESID 78 (T): CB 69.880 69.880 68.405 1.475 RESID 78 (T): H 8.010 8.010 8.123 -0.113 RESID 79 (G): N 111.420 111.420 108.833 2.587 RESID 79 (G): C 174.270 174.270 174.338 -0.068 RESID 79 (G): CA 45.250 45.250 46.011 -0.761 RESID 79 (G): H 8.240 8.240 8.417 -0.177 RESID 80 (H): N 123.970 123.970 118.757 5.213 RESID 80 (H): C 173.800 173.800 174.030 -0.230 RESID 80 (H): CA 54.860 54.860 54.330 0.530 RESID 80 (H): CB 35.070 35.070 30.832 4.238 RESID 80 (H): H 8.860 8.860 7.571 1.289 RESID 81 (V): N 125.720 125.720 125.885 -0.165 RESID 81 (V): C 174.580 174.580 173.705 0.875 RESID 81 (V): CA 60.660 60.660 62.267 -1.607 RESID 81 (V): CB 34.860 34.860 33.995 0.866 RESID 81 (V): H 8.900 8.900 8.221 0.679 RESID 82 (E): N 129.500 129.500 126.850 2.650 RESID 82 (E): C 175.200 175.200 175.389 -0.189 RESID 82 (E): CA 53.900 53.900 55.095 -1.195 RESID 82 (E): CB 30.870 30.870 32.418 -1.548 RESID 82 (E): H 9.270 9.270 8.832 0.438 RESID 83 (G): N 114.070 114.070 111.743 2.327 RESID 83 (G): C 171.310 171.310 172.394 -1.084 RESID 83 (G): CA 44.950 44.950 45.199 -0.249 RESID 83 (G): H 8.450 8.450 8.324 0.126 RESID 84 (S): N 113.810 113.810 117.822 -4.012 RESID 84 (S): C 173.140 173.140 173.465 -0.325 RESID 84 (S): CA 57.720 57.720 57.778 -0.058 RESID 84 (S): CB 64.950 64.950 64.067 0.883 RESID 84 (S): H 8.320 8.320 8.046 0.274 RESID 85 (V): N 121.060 121.060 126.028 -4.968 RESID 85 (V): C 174.960 174.960 173.869 1.091 RESID 85 (V): CA 60.420 60.420 60.975 -0.555 RESID 85 (V): CB 34.900 34.900 31.265 3.635 RESID 85 (V): H 8.730 8.730 7.907 0.823 RESID 86 (Y): N 129.090 129.090 127.715 1.375 RESID 86 (Y): C 174.420 174.420 174.413 0.007 RESID 86 (Y): CA 56.460 56.460 56.042 0.418 RESID 86 (Y): CB 40.850 40.850 39.594 1.256 RESID 86 (Y): H 9.580 9.580 8.078 1.502 RESID 87 (A): N 122.670 122.670 125.984 -3.314 RESID 87 (A): C 177.320 177.320 175.595 1.725 RESID 87 (A): CA 51.260 51.260 51.326 -0.066 RESID 87 (A): CB 22.450 22.450 21.588 0.862 RESID 87 (A): H 8.080 8.080 8.146 -0.066 RESID 88 (E): N 120.180 120.180 119.185 0.995 RESID 88 (E): C 177.310 177.310 176.522 0.788 RESID 88 (E): CA 59.190 59.190 59.100 0.090 RESID 88 (E): CB 29.650 29.650 30.947 -1.297 RESID 88 (E): H 8.640 8.640 8.386 0.254 RESID 89 (A): N 118.770 118.770 118.603 0.167 RESID 89 (A): C 175.890 175.890 175.136 0.754 RESID 89 (A): CA 51.510 51.510 50.392 1.118 RESID 89 (A): CB 22.270 22.270 22.721 -0.451 RESID 89 (A): H 7.340 7.340 7.811 -0.471 RESID 90 (V): N 119.720 119.720 118.366 1.354 RESID 90 (V): C 174.710 174.710 174.228 0.482 RESID 90 (V): CA 60.520 60.520 60.852 -0.332 RESID 90 (V): CB 35.990 35.990 35.031 0.959 RESID 90 (V): H 8.490 8.490 7.990 0.500 RESID 91 (E): N 128.200 128.200 127.643 0.557 RESID 91 (E): C 175.470 175.470 175.849 -0.379 RESID 91 (E): CA 54.790 54.790 54.623 0.167 RESID 91 (E): CB 32.680 32.680 31.686 0.994 RESID 91 (E): H 9.070 9.070 9.131 -0.061 RESID 92 (V): N 122.080 122.080 124.898 -2.818 RESID 92 (V): C 174.490 174.490 175.358 -0.868 RESID 92 (V): CA 62.660 62.660 61.682 0.978 RESID 92 (V): CB 33.090 33.090 32.459 0.631 RESID 92 (V): H 9.450 9.450 8.260 1.190 RESID 93 (R): N 123.900 123.900 121.498 2.402 RESID 93 (R): C 176.280 176.280 175.346 0.934 RESID 93 (R): CA 56.290 56.290 55.213 1.077 RESID 93 (R): CB 30.890 30.890 31.730 -0.840 RESID 93 (R): H 9.200 9.200 8.167 1.033 RESID 94 (G): N 111.100 111.100 107.119 3.981 RESID 94 (G): C 170.710 170.710 172.275 -1.565 RESID 94 (G): CA 45.790 45.790 45.132 0.659 RESID 94 (G): H 6.250 6.250 7.985 -1.735 RESID 95 (R): N 126.190 126.190 120.067 6.123 RESID 95 (R): C 175.570 175.570 175.493 0.077 RESID 95 (R): CA 54.670 54.670 55.417 -0.747 RESID 95 (R): CB 33.920 33.920 32.417 1.503 RESID 95 (R): H 8.140 8.140 7.799 0.341 RESID 96 (V): N 124.800 124.800 123.211 1.589 RESID 96 (V): C 174.070 174.070 174.516 -0.446 RESID 96 (V): CA 61.160 61.160 61.330 -0.170 RESID 96 (V): CB 35.860 35.860 33.873 1.986 RESID 96 (V): H 9.430 9.430 9.132 0.298 RESID 97 (V): N 128.010 128.010 125.050 2.960 RESID 97 (V): C 176.430 176.430 175.202 1.228 RESID 97 (V): CA 61.080 61.080 60.459 0.621 RESID 97 (V): CB 33.630 33.630 32.261 1.369 RESID 97 (V): H 9.260 9.260 8.901 0.359 RESID 98 (G): N 116.340 116.340 116.189 0.151 RESID 98 (G): C 171.770 171.770 172.068 -0.298 RESID 98 (G): CA 45.890 45.890 46.196 -0.306 RESID 98 (G): H 8.600 8.600 8.020 0.580 RESID 99 (A): N 124.110 124.110 123.297 0.813 RESID 99 (A): C 176.060 176.060 174.653 1.407 RESID 99 (A): CA 51.690 51.690 51.598 0.092 RESID 99 (A): CB 21.700 21.700 22.765 -1.065 RESID 99 (A): H 8.110 8.110 7.869 0.241 RESID 100 (I): N 119.340 119.340 121.850 -2.510 RESID 100 (I): C 174.770 174.770 173.124 1.646 RESID 100 (I): CA 60.620 60.620 60.327 0.293 RESID 100 (I): CB 42.320 42.320 41.612 0.708 RESID 100 (I): H 8.910 8.910 8.290 0.620 RESID 101 (T): N 127.010 127.010 125.540 1.470 RESID 101 (T): C 173.980 173.980 173.463 0.517 RESID 101 (T): CA 61.620 61.620 61.234 0.386 RESID 101 (T): CB 69.700 69.700 71.309 -1.609 RESID 101 (T): H 8.950 8.950 8.876 0.074 RESID 102 (S): N 119.870 119.870 120.122 -0.252 RESID 102 (S): C 174.000 174.000 173.482 0.518 RESID 102 (S): CA 56.190 56.190 57.455 -1.265 RESID 102 (S): CB 64.710 64.710 66.800 -2.091 RESID 102 (S): H 8.800 8.800 8.470 0.330 RESID 103 (K): N 124.650 124.650 121.126 3.524 RESID 103 (K): C 177.200 177.200 176.356 0.844 RESID 103 (K): CA 61.300 61.300 58.731 2.569 RESID 103 (K): CB 32.510 32.510 33.427 -0.917 RESID 103 (K): H 7.560 7.560 8.530 -0.970 RESID 104 (Q): N 115.370 115.370 116.304 -0.934 RESID 104 (Q): C 174.650 174.650 173.875 0.775 RESID 104 (Q): CA 54.860 54.860 54.633 0.227 RESID 104 (Q): CB 31.880 31.880 33.253 -1.373 RESID 104 (Q): H 7.650 7.650 8.076 -0.426 RESID 105 (V): N 125.510 125.510 123.372 2.138 RESID 105 (V): C 174.530 174.530 174.108 0.422 RESID 105 (V): CA 60.920 60.920 61.437 -0.517 RESID 105 (V): CB 35.000 35.000 35.914 -0.914 RESID 105 (V): H 8.670 8.670 8.136 0.534 RESID 106 (R): CA 55.050 55.050 54.644 0.406 RESID 106 (R): CB 33.740 33.740 32.864 0.876 RESID 106 (R): H 8.560 8.560 8.572 -0.012 RESID 107 (L): N 125.820 125.820 126.642 -0.822 RESID 107 (L): C 176.190 176.190 175.470 0.720 RESID 107 (L): CA 53.570 53.570 54.151 -0.581 RESID 107 (L): CB 41.130 41.130 40.577 0.553 RESID 107 (L): H 8.730 8.730 8.017 0.713 RESID 108 (Y): N 120.870 120.870 123.667 -2.797 RESID 108 (Y): C 178.880 178.880 177.172 1.708 RESID 108 (Y): CA 59.530 59.530 58.477 1.053 RESID 108 (Y): CB 39.780 39.780 40.099 -0.320 RESID 108 (Y): H 8.280 8.280 7.719 0.561 RESID 109 (G): N 112.380 112.380 109.756 2.624 RESID 109 (G): C 172.330 172.330 175.563 -3.233 RESID 109 (G): CA 47.280 47.280 45.557 1.723 RESID 109 (G): H 10.080 10.080 8.763 1.317 RESID 110 (T): N 103.280 103.280 115.697 -12.417 RESID 110 (T): C 175.370 175.370 175.008 0.362 RESID 110 (T): CA 61.220 61.220 62.217 -0.997 RESID 110 (T): CB 70.160 70.160 67.234 2.926 RESID 110 (T): H 6.910 6.910 8.569 -1.659 RESID 111 (S): N 118.040 118.040 116.639 1.401 RESID 111 (S): C 174.740 174.740 173.637 1.103 RESID 111 (S): CA 59.070 59.070 59.344 -0.274 RESID 111 (S): CB 67.870 67.870 63.908 3.962 RESID 111 (S): H 7.960 7.960 8.048 -0.088 RESID 112 (Y): N 124.220 124.220 124.739 -0.519 RESID 112 (Y): C 174.090 174.090 173.186 0.904 RESID 112 (Y): CA 57.410 57.410 57.173 0.237 RESID 112 (Y): CB 41.690 41.690 42.436 -0.746 RESID 112 (Y): H 8.720 8.720 8.365 0.355 RESID 113 (V): N 129.090 129.090 127.611 1.479 RESID 113 (V): C 173.870 173.870 173.670 0.200 RESID 113 (V): CA 61.040 61.040 60.735 0.305 RESID 113 (V): CB 34.930 34.930 34.775 0.155 RESID 113 (V): H 9.640 9.640 7.706 1.934 RESID 114 (D): N 127.460 127.460 125.290 2.170 RESID 114 (D): C 176.250 176.250 175.386 0.864 RESID 114 (D): CA 51.470 51.470 52.690 -1.220 RESID 114 (D): CB 43.220 43.220 43.014 0.206 RESID 114 (D): H 8.630 8.630 7.939 0.691 RESID 115 (G): N 113.040 113.040 111.925 1.115 RESID 115 (G): C 171.140 171.140 172.401 -1.261 RESID 115 (G): CA 45.150 45.150 45.073 0.077 RESID 115 (G): H 8.880 8.880 8.097 0.783 RESID 116 (D): N 117.450 117.450 123.309 -5.859 RESID 116 (D): C 176.850 176.850 174.968 1.882 RESID 116 (D): CA 53.360 53.360 53.326 0.034 RESID 116 (D): CB 42.370 42.370 41.833 0.537 RESID 116 (D): H 7.390 7.390 7.960 -0.570 RESID 117 (I): N 121.440 121.440 125.845 -4.405 RESID 117 (I): C 176.780 176.780 174.940 1.840 RESID 117 (I): CA 60.720 60.720 59.591 1.129 RESID 117 (I): CB 38.630 38.630 41.126 -2.496 RESID 117 (I): H 9.200 9.200 8.081 1.119 RESID 118 (T): N 131.550 131.550 123.176 8.374 RESID 118 (T): C 173.630 173.630 172.918 0.712 RESID 118 (T): CA 62.110 62.110 61.115 0.995 RESID 118 (T): CB 67.860 67.860 71.254 -3.394 RESID 118 (T): H 9.560 9.560 8.128 1.432 RESID 119 (H): N 121.300 121.300 120.890 0.410 RESID 119 (H): C 174.780 174.780 173.877 0.903 RESID 119 (H): CA 55.850 55.850 54.876 0.974 RESID 119 (H): CB 32.550 32.550 31.337 1.213 RESID 119 (H): H 8.290 8.290 8.458 -0.168 RESID 120 (E): N 118.130 118.130 119.035 -0.905 RESID 120 (E): C 177.120 177.120 176.883 0.237 RESID 120 (E): CA 58.780 58.780 56.807 1.973 RESID 120 (E): CB 30.300 30.300 31.005 -0.705 RESID 120 (E): H 7.710 7.710 8.733 -1.023 RESID 121 (Q): N 117.670 117.670 117.830 -0.160 RESID 121 (Q): C 172.760 172.760 173.960 -1.200 RESID 121 (Q): CA 55.880 55.880 54.801 1.079 RESID 121 (Q): CB 32.580 32.580 31.965 0.616 RESID 121 (Q): H 8.950 8.950 7.707 1.243 RESID 122 (L): N 126.250 126.250 117.328 8.922 RESID 122 (L): C 173.300 173.300 175.051 -1.751 RESID 122 (L): CA 53.820 53.820 53.456 0.364 RESID 122 (L): CB 45.450 45.450 45.636 -0.186 RESID 122 (L): H 8.660 8.660 8.254 0.406 RESID 123 (A): N 126.670 126.670 125.476 1.194 RESID 123 (A): C 175.940 175.940 175.708 0.232 RESID 123 (A): CA 49.570 49.570 51.757 -2.187 RESID 123 (A): CB 22.350 22.350 21.889 0.461 RESID 123 (A): H 8.090 8.090 8.640 -0.550 RESID 124 (M): N 119.800 119.800 121.469 -1.669 RESID 124 (M): C 174.960 174.960 175.577 -0.617 RESID 124 (M): CA 54.770 54.770 52.810 1.960 RESID 124 (M): CB 37.620 37.620 31.650 5.970 RESID 124 (M): H 8.810 8.810 8.417 0.393 RESID 125 (E): N 125.500 125.500 124.397 1.103 RESID 125 (E): C 175.410 175.410 176.062 -0.652 RESID 125 (E): CA 54.670 54.670 54.173 0.497 RESID 125 (E): CB 31.510 31.510 31.179 0.331 RESID 125 (E): H 8.760 8.760 8.030 0.730 RESID 126 (T): N 118.440 118.440 115.360 3.080 RESID 126 (T): C 174.300 174.300 175.464 -1.164 RESID 126 (T): CA 65.870 65.870 64.691 1.179 RESID 126 (T): CB 69.050 69.050 69.196 -0.146 RESID 127 (G): N 116.970 116.970 111.813 5.157 RESID 127 (G): C 175.320 175.320 173.018 2.302 RESID 127 (G): CA 45.000 45.000 45.143 -0.143 RESID 128 (A): N 124.190 124.190 123.291 0.899 RESID 128 (A): C 177.670 177.670 175.995 1.675 RESID 128 (A): CA 53.640 53.640 51.311 2.329 RESID 128 (A): CB 19.750 19.750 19.664 0.086 RESID 128 (A): H 7.930 7.930 7.141 0.789 RESID 129 (F): N 127.300 127.300 126.261 1.039 RESID 129 (F): C 173.400 173.400 173.832 -0.432 RESID 129 (F): CA 56.890 56.890 56.791 0.099 RESID 129 (F): CB 40.520 40.520 41.285 -0.765 RESID 129 (F): H 8.550 8.550 8.857 -0.307 RESID 130 (F): N 131.220 131.220 120.759 10.461 RESID 130 (F): C 173.550 173.550 174.499 -0.949 RESID 130 (F): CA 53.370 53.370 55.622 -2.252 RESID 130 (F): CB 40.460 40.460 41.290 -0.830 RESID 130 (F): H 8.860 8.860 8.133 0.727 RESID 131 (Q): N 130.230 130.230 123.279 6.951 RESID 131 (Q): C 173.350 173.350 175.117 -1.767 RESID 131 (Q): CA 53.420 53.420 54.856 -1.436 RESID 131 (Q): CB 33.000 33.000 29.854 3.146 RESID 131 (Q): H 8.840 8.840 8.399 0.441 RESID 132 (G): N 112.460 112.460 108.663 3.797 RESID 132 (G): C 172.750 172.750 172.709 0.041 RESID 132 (G): CA 44.470 44.470 45.163 -0.693 RESID 133 (R): N 119.950 119.950 120.772 -0.822 RESID 133 (R): C 173.910 173.910 175.506 -1.596 RESID 133 (R): CA 55.870 55.870 55.573 0.297 RESID 133 (R): CB 32.190 32.190 30.907 1.283 RESID 133 (R): H 8.470 8.470 8.227 0.243 RESID 134 (S): N 119.120 119.120 121.263 -2.143 RESID 134 (S): C 174.260 174.260 174.067 0.193 RESID 134 (S): CA 57.140 57.140 57.469 -0.329 RESID 134 (S): CB 63.450 63.450 63.801 -0.351 RESID 134 (S): H 8.680 8.680 8.706 -0.026 RESID 135 (L): N 127.740 127.740 129.195 -1.455 RESID 135 (L): C 174.990 174.990 175.524 -0.534 RESID 135 (L): CA 53.220 53.220 53.916 -0.696 RESID 135 (L): CB 45.180 45.180 42.335 2.845 RESID 135 (L): H 8.560 8.560 8.587 -0.027 RESID 136 (K): N 118.190 118.190 123.281 -5.091 RESID 136 (K): C 178.030 178.030 175.766 2.264 RESID 136 (K): CA 52.060 52.060 54.710 -2.650 RESID 136 (K): CB 32.010 32.010 32.847 -0.837 RESID 136 (K): H 8.180 8.180 8.130 0.050 RESID 137 (F): N 121.570 121.570 124.151 -2.581 RESID 137 (F): C 176.370 176.370 175.043 1.327 RESID 137 (F): CA 58.940 58.940 57.892 1.048 RESID 137 (F): CB 39.730 39.730 41.013 -1.282 RESID 137 (F): H 7.800 7.800 8.133 -0.333 RESID 138 (Q): N 123.070 123.070 119.939 3.131 RESID 138 (Q): H 8.560 8.560 8.755 -0.195 N HA C CA CB H RESID 39 (A): 12.413 ----- 1.279 1.050 -2.048 0.784 RESID 40 (S): -1.055 ----- 1.087 2.682 0.895 -0.521 RESID 41 (L): 7.688 ----- -1.239 0.821 3.061 1.085 RESID 42 (L): 1.308 ----- -1.425 -1.036 -1.828 -0.075 RESID 43 (S): 3.445 ----- -2.753 0.656 -0.210 0.416 RESID 44 (A): -0.965 ----- -0.367 0.410 -0.468 0.144 RESID 45 (D): -3.211 ----- 0.338 -0.993 1.185 0.076 RESID 46 (L): 1.433 ----- 0.690 0.364 2.731 0.682 RESID 47 (T): 1.537 ----- 0.143 1.171 0.833 0.614 RESID 48 (I): -0.860 ----- 0.187 -1.165 1.046 0.981 RESID 49 (E): 3.061 ----- -1.745 -1.004 -2.228 0.296 RESID 50 (G): 0.629 ----- -3.023 -0.148 ----- -0.552 RESID 51 (G): -6.223 ----- 1.768 -0.436 ----- 0.321 RESID 52 (V): -1.069 ----- 0.902 0.390 -0.067 0.375 RESID 53 (T): -2.173 ----- -0.257 -0.748 2.113 0.705 RESID 54 (G): 0.506 ----- 0.543 0.123 ----- 1.055 RESID 55 (E): 0.997 ----- 2.655 0.274 -0.536 -0.124 RESID 56 (G): -0.431 ----- 0.319 0.031 ----- 0.243 RESID 57 (E): 0.376 ----- 0.683 -1.136 1.209 0.608 RESID 58 (L): -2.912 ----- -1.259 0.058 2.595 0.111 RESID 59 (Q): -0.944 ----- 0.337 -0.719 0.191 0.097 RESID 60 (I): -2.981 ----- 1.169 2.233 -0.776 0.750 RESID 61 (D): -1.009 ----- 1.174 0.105 1.950 0.821 RESID 62 (G): 3.333 ----- -1.528 1.205 ----- -1.067 RESID 63 (V): 3.085 ----- 0.908 0.630 2.516 0.291 RESID 64 (V): -3.572 ----- -0.023 -0.376 3.066 0.770 RESID 65 (K): 2.473 ----- -1.461 0.119 -4.012 0.788 RESID 66 (G): 2.686 ----- -3.215 0.113 ----- 0.000 RESID 67 (D): -5.710 ----- 0.408 -0.140 -0.421 -0.519 RESID 68 (V): 3.445 ----- -0.381 -0.221 2.183 1.107 RESID 69 (R): 2.167 ----- 0.499 -0.303 0.374 0.450 RESID 70 (V): -8.224 ----- -0.393 -2.307 -0.839 0.713 RESID 71 (G): -2.292 ----- 1.034 1.435 ----- -0.672 RESID 72 (R): -0.270 ----- -0.621 0.485 1.247 0.110 RESID 73 (L): -2.004 ----- 0.609 -1.393 1.432 -0.182 RESID 74 (T): -1.925 ----- 0.006 0.160 0.912 0.121 RESID 75 (V): -0.502 ----- 0.096 -0.700 2.285 0.386 RESID 76 (G): 0.475 ----- 0.048 -0.478 ----- 0.138 RESID 77 (E): 2.588 ----- -0.178 2.361 0.052 0.413 RESID 78 (T): -8.916 ----- -0.240 -2.780 1.475 -0.113 RESID 79 (G): 2.587 ----- -0.068 -0.761 ----- -0.177 RESID 80 (H): 5.213 ----- -0.230 0.530 4.238 1.289 RESID 81 (V): -0.165 ----- 0.875 -1.607 0.866 0.679 RESID 82 (E): 2.650 ----- -0.189 -1.195 -1.548 0.438 RESID 83 (G): 2.327 ----- -1.084 -0.249 ----- 0.126 RESID 84 (S): -4.012 ----- -0.325 -0.058 0.883 0.274 RESID 85 (V): -4.968 ----- 1.091 -0.555 3.635 0.823 RESID 86 (Y): 1.375 ----- 0.007 0.418 1.256 1.502 RESID 87 (A): -3.314 ----- 1.725 -0.066 0.862 -0.066 RESID 88 (E): 0.995 ----- 0.788 0.090 -1.297 0.254 RESID 89 (A): 0.167 ----- 0.754 1.118 -0.451 -0.471 RESID 90 (V): 1.354 ----- 0.482 -0.332 0.959 0.500 RESID 91 (E): 0.557 ----- -0.379 0.167 0.994 -0.061 RESID 92 (V): -2.818 ----- -0.868 0.978 0.631 1.190 RESID 93 (R): 2.402 ----- 0.934 1.077 -0.840 1.033 RESID 94 (G): 3.981 ----- -1.565 0.659 ----- -1.735 RESID 95 (R): 6.123 ----- 0.077 -0.747 1.503 0.341 RESID 96 (V): 1.589 ----- -0.446 -0.170 1.986 0.298 RESID 97 (V): 2.960 ----- 1.228 0.621 1.369 0.359 RESID 98 (G): 0.151 ----- -0.298 -0.306 ----- 0.580 RESID 99 (A): 0.813 ----- 1.407 0.092 -1.065 0.241 RESID 100 (I): -2.510 ----- 1.646 0.293 0.708 0.620 RESID 101 (T): 1.470 ----- 0.517 0.386 -1.609 0.074 RESID 102 (S): -0.252 ----- 0.518 -1.265 -2.091 0.330 RESID 103 (K): 3.524 ----- 0.844 2.569 -0.917 -0.970 RESID 104 (Q): -0.934 ----- 0.775 0.227 -1.373 -0.426 RESID 105 (V): 2.138 ----- 0.422 -0.517 -0.914 0.534 RESID 106 (R): ----- ----- ----- 0.406 0.876 -0.012 RESID 107 (L): -0.822 ----- 0.720 -0.581 0.553 0.713 RESID 108 (Y): -2.797 ----- 1.708 1.053 -0.320 0.561 RESID 109 (G): 2.624 ----- -3.233 1.723 ----- 1.317 RESID 110 (T): -12.417 ----- 0.362 -0.997 2.926 -1.659 RESID 111 (S): 1.401 ----- 1.103 -0.274 3.962 -0.088 RESID 112 (Y): -0.519 ----- 0.904 0.237 -0.746 0.355 RESID 113 (V): 1.479 ----- 0.200 0.305 0.155 1.934 RESID 114 (D): 2.170 ----- 0.864 -1.220 0.206 0.691 RESID 115 (G): 1.115 ----- -1.261 0.077 ----- 0.783 RESID 116 (D): -5.859 ----- 1.882 0.034 0.537 -0.570 RESID 117 (I): -4.405 ----- 1.840 1.129 -2.496 1.119 RESID 118 (T): 8.374 ----- 0.712 0.995 -3.394 1.432 RESID 119 (H): 0.410 ----- 0.903 0.974 1.213 -0.168 RESID 120 (E): -0.905 ----- 0.237 1.973 -0.705 -1.023 RESID 121 (Q): -0.160 ----- -1.200 1.079 0.616 1.243 RESID 122 (L): 8.922 ----- -1.751 0.364 -0.186 0.406 RESID 123 (A): 1.194 ----- 0.232 -2.187 0.461 -0.550 RESID 124 (M): -1.669 ----- -0.617 1.960 5.970 0.393 RESID 125 (E): 1.103 ----- -0.652 0.497 0.331 0.730 RESID 126 (T): 3.080 ----- -1.164 1.179 -0.146 ----- RESID 127 (G): 5.157 ----- 2.302 -0.143 ----- ----- RESID 128 (A): 0.899 ----- 1.675 2.329 0.086 0.789 RESID 129 (F): 1.039 ----- -0.432 0.099 -0.765 -0.307 RESID 130 (F): 10.461 ----- -0.949 -2.252 -0.830 0.727 RESID 131 (Q): 6.951 ----- -1.767 -1.436 3.146 0.441 RESID 132 (G): 3.797 ----- 0.041 -0.693 ----- ----- RESID 133 (R): -0.822 ----- -1.596 0.297 1.283 0.243 RESID 134 (S): -2.143 ----- 0.193 -0.329 -0.351 -0.026 RESID 135 (L): -1.455 ----- -0.534 -0.696 2.845 -0.027 RESID 136 (K): -5.091 ----- 2.264 -2.650 -0.837 0.050 RESID 137 (F): -2.581 ----- 1.327 1.048 -1.282 -0.333 RESID 138 (Q): 3.131 ----- ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 99 Average Difference: -0.419 +/- 3.811 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 99 Average Difference: -0.098 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 99 Average Difference: -0.066 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 83 Average Difference: -0.492 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 97 Average Difference: -0.290 +/- 0.635 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 174.794 1.106 RESID 39 (A): N 130.020 130.020 118.592 11.428 RESID 39 (A): C 177.440 177.440 176.067 1.373 RESID 39 (A): CA 52.380 52.380 51.138 1.242 RESID 39 (A): CB 19.820 19.820 22.115 -2.295 RESID 39 (A): H 8.200 8.200 7.558 0.642 RESID 40 (S): N 115.080 115.080 113.213 1.867 RESID 40 (S): C 173.460 173.460 172.095 1.365 RESID 40 (S): CA 60.040 60.040 58.086 1.954 RESID 40 (S): CB 66.420 66.420 66.506 -0.086 RESID 40 (S): H 7.970 7.970 8.275 -0.305 RESID 41 (L): N 127.860 127.860 119.592 8.268 RESID 41 (L): C 174.130 174.130 175.837 -1.707 RESID 41 (L): CA 54.660 54.660 54.154 0.506 RESID 41 (L): CB 46.300 46.300 43.468 2.833 RESID 41 (L): H 9.490 9.490 8.481 1.009 RESID 42 (L): N 126.730 126.730 124.870 1.860 RESID 42 (L): C 175.120 175.120 177.196 -2.076 RESID 42 (L): CA 52.710 52.710 53.768 -1.058 RESID 42 (L): CB 41.460 41.460 43.145 -1.685 RESID 42 (L): H 8.640 8.640 8.095 0.545 RESID 43 (S): N 123.530 123.530 119.640 3.890 RESID 43 (S): C 172.810 172.810 175.106 -2.296 RESID 43 (S): CA 58.990 58.990 59.243 -0.253 RESID 43 (S): CB 64.200 64.200 63.893 0.307 RESID 43 (S): H 9.060 9.060 8.711 0.349 RESID 44 (A): N 119.250 119.250 120.853 -1.603 RESID 44 (A): C 177.720 177.720 178.340 -0.620 RESID 44 (A): CA 54.000 54.000 53.879 0.121 RESID 44 (A): CB 18.730 18.730 19.433 -0.703 RESID 44 (A): H 8.490 8.490 8.266 0.224 RESID 45 (D): N 114.450 114.450 117.009 -2.559 RESID 45 (D): C 175.800 175.800 175.341 0.459 RESID 45 (D): CA 53.980 53.980 54.918 -0.938 RESID 45 (D): CB 41.680 41.680 40.053 1.627 RESID 45 (D): H 8.080 8.080 8.372 -0.292 RESID 46 (L): N 122.200 122.200 120.257 1.943 RESID 46 (L): C 176.290 176.290 175.520 0.770 RESID 46 (L): CA 54.620 54.620 54.258 0.362 RESID 46 (L): CB 45.960 45.960 43.447 2.513 RESID 46 (L): H 7.860 7.860 7.288 0.572 RESID 47 (T): N 119.850 119.850 117.463 2.387 RESID 47 (T): C 174.140 174.140 174.188 -0.048 RESID 47 (T): CA 61.650 61.650 60.164 1.486 RESID 47 (T): CB 71.210 71.210 70.052 1.158 RESID 47 (T): H 9.000 9.000 8.369 0.631 RESID 48 (I): N 128.090 128.090 128.381 -0.291 RESID 48 (I): C 174.810 174.810 175.612 -0.802 RESID 48 (I): CA 59.150 59.150 59.563 -0.413 RESID 48 (I): CB 40.110 40.110 38.448 1.662 RESID 48 (I): H 9.330 9.330 8.202 1.128 RESID 49 (E): N 129.080 129.080 123.521 5.559 RESID 49 (E): C 175.160 175.160 177.300 -2.140 RESID 49 (E): CA 54.500 54.500 55.653 -1.153 RESID 49 (E): CB 30.360 30.360 32.759 -2.399 RESID 49 (E): H 8.830 8.830 8.439 0.391 RESID 50 (G): N 114.250 114.250 114.610 -0.360 RESID 50 (G): C 170.510 170.510 173.802 -3.292 RESID 50 (G): CA 45.060 45.060 45.580 -0.520 RESID 50 (G): H 8.320 8.320 8.788 -0.468 RESID 51 (G): N 102.740 102.740 108.461 -5.721 RESID 51 (G): C 174.230 174.230 173.021 1.209 RESID 51 (G): CA 44.880 44.880 44.971 -0.091 RESID 51 (G): H 8.000 8.000 7.781 0.219 RESID 52 (V): N 122.770 122.770 118.637 4.133 RESID 52 (V): C 175.290 175.290 174.937 0.353 RESID 52 (V): CA 61.170 61.170 59.508 1.662 RESID 52 (V): CB 34.950 34.950 35.094 -0.144 RESID 52 (V): H 8.550 8.550 7.981 0.569 RESID 53 (T): N 121.860 121.860 116.198 5.662 RESID 53 (T): C 173.790 173.790 174.578 -0.788 RESID 53 (T): CA 60.580 60.580 60.656 -0.076 RESID 53 (T): CB 72.310 72.310 69.225 3.085 RESID 53 (T): H 9.150 9.150 8.267 0.883 RESID 54 (G): N 112.960 112.960 115.141 -2.181 RESID 54 (G): C 172.530 172.530 173.001 -0.471 RESID 54 (G): CA 45.870 45.870 43.946 1.924 RESID 54 (G): H 9.080 9.080 8.618 0.462 RESID 55 (E): N 118.200 118.200 118.033 0.167 RESID 55 (E): C 177.350 177.350 176.055 1.295 RESID 55 (E): CA 56.100 56.100 56.082 0.018 RESID 55 (E): CB 31.140 31.140 32.152 -1.012 RESID 55 (E): H 8.790 8.790 8.256 0.534 RESID 56 (G): N 109.740 109.740 112.504 -2.764 RESID 56 (G): C 173.400 173.400 173.750 -0.350 RESID 56 (G): CA 44.690 44.690 45.258 -0.568 RESID 56 (G): H 8.580 8.580 8.379 0.201 RESID 57 (E): N 122.180 122.180 122.976 -0.796 RESID 57 (E): C 175.970 175.970 175.253 0.717 RESID 57 (E): CA 55.100 55.100 55.628 -0.528 RESID 57 (E): CB 31.770 31.770 31.146 0.624 RESID 57 (E): H 8.810 8.810 8.000 0.810 RESID 58 (L): N 126.040 126.040 127.822 -1.782 RESID 58 (L): C 173.100 173.100 174.206 -1.106 RESID 58 (L): CA 53.680 53.680 54.212 -0.532 RESID 58 (L): CB 46.440 46.440 44.930 1.510 RESID 58 (L): H 8.720 8.720 8.355 0.365 RESID 59 (Q): N 127.940 127.940 128.007 -0.067 RESID 59 (Q): C 174.540 174.540 174.368 0.172 RESID 59 (Q): CA 53.840 53.840 54.059 -0.219 RESID 59 (Q): CB 29.790 29.790 29.504 0.286 RESID 59 (Q): H 8.400 8.400 8.401 -0.001 RESID 60 (I): N 124.610 124.610 128.778 -4.168 RESID 60 (I): C 174.340 174.340 173.903 0.437 RESID 60 (I): CA 61.330 61.330 59.416 1.914 RESID 60 (I): CB 40.750 40.750 39.957 0.793 RESID 60 (I): H 9.100 9.100 8.221 0.879 RESID 61 (D): N 127.350 127.350 128.776 -1.426 RESID 61 (D): C 176.210 176.210 174.941 1.269 RESID 61 (D): CA 53.900 53.900 52.719 1.181 RESID 61 (D): CB 42.480 42.480 39.791 2.689 RESID 61 (D): H 9.070 9.070 8.053 1.017 RESID 62 (G): N 110.340 110.340 107.098 3.242 RESID 62 (G): C 170.870 170.870 172.416 -1.546 RESID 62 (G): CA 45.490 45.490 44.487 1.003 RESID 62 (G): H 6.590 6.590 7.255 -0.665 RESID 63 (V): N 122.570 122.570 120.826 1.744 RESID 63 (V): C 176.030 176.030 174.285 1.745 RESID 63 (V): CA 61.010 61.010 59.938 1.072 RESID 63 (V): CB 34.850 34.850 33.524 1.326 RESID 63 (V): H 8.070 8.070 7.772 0.298 RESID 64 (V): N 125.470 125.470 129.045 -3.575 RESID 64 (V): C 174.410 174.410 173.401 1.009 RESID 64 (V): CA 61.220 61.220 60.013 1.207 RESID 64 (V): CB 35.690 35.690 33.644 2.046 RESID 64 (V): H 9.010 9.010 8.171 0.839 RESID 65 (K): N 129.120 129.120 129.690 -0.570 RESID 65 (K): C 175.120 175.120 175.790 -0.670 RESID 65 (K): CA 54.310 54.310 54.561 -0.251 RESID 65 (K): CB 32.440 32.440 35.122 -2.682 RESID 65 (K): H 9.150 9.150 7.989 1.161 RESID 66 (G): N 115.020 115.020 113.662 1.358 RESID 66 (G): C 170.210 170.210 172.548 -2.338 RESID 66 (G): CA 44.480 44.480 44.438 0.042 RESID 66 (G): H 8.300 8.300 7.881 0.419 RESID 67 (D): N 115.420 115.420 123.155 -7.735 RESID 67 (D): C 176.920 176.920 175.460 1.460 RESID 67 (D): CA 53.330 53.330 53.629 -0.299 RESID 67 (D): CB 41.950 41.950 42.382 -0.431 RESID 67 (D): H 7.690 7.690 8.293 -0.603 RESID 68 (V): N 122.440 122.440 124.259 -1.819 RESID 68 (V): C 174.450 174.450 174.471 -0.021 RESID 68 (V): CA 60.970 60.970 61.018 -0.048 RESID 68 (V): CB 35.240 35.240 33.773 1.467 RESID 68 (V): H 8.930 8.930 8.190 0.740 RESID 69 (R): N 130.610 130.610 128.043 2.567 RESID 69 (R): C 175.150 175.150 174.178 0.972 RESID 69 (R): CA 54.820 54.820 54.620 0.201 RESID 69 (R): CB 32.000 32.000 32.964 -0.964 RESID 69 (R): H 9.110 9.110 8.452 0.658 RESID 70 (V): N 114.530 114.530 123.611 -9.081 RESID 70 (V): C 175.440 175.440 173.916 1.524 RESID 70 (V): CA 58.400 58.400 60.898 -2.498 RESID 70 (V): CB 35.370 35.370 35.890 -0.520 RESID 70 (V): H 8.290 8.290 7.710 0.580 RESID 71 (G): N 108.150 108.150 109.332 -1.182 RESID 71 (G): C 174.710 174.710 173.886 0.824 RESID 71 (G): CA 47.900 47.900 46.631 1.269 RESID 71 (G): H 8.110 8.110 8.441 -0.331 RESID 72 (R): N 120.660 120.660 120.446 0.214 RESID 72 (R): C 173.620 173.620 174.198 -0.578 RESID 72 (R): CA 55.320 55.320 54.755 0.565 RESID 72 (R): CB 33.780 33.780 31.745 2.035 RESID 72 (R): H 7.690 7.690 7.806 -0.116 RESID 73 (L): N 125.710 125.710 128.720 -3.010 RESID 73 (L): C 175.230 175.230 175.032 0.198 RESID 73 (L): CA 52.550 52.550 53.494 -0.944 RESID 73 (L): CB 46.530 46.530 45.338 1.192 RESID 73 (L): H 8.570 8.570 8.432 0.138 RESID 74 (T): N 123.150 123.150 119.931 3.219 RESID 74 (T): C 173.670 173.670 173.890 -0.220 RESID 74 (T): CA 61.480 61.480 59.974 1.506 RESID 74 (T): CB 70.710 70.710 70.998 -0.288 RESID 74 (T): H 8.860 8.860 8.480 0.380 RESID 75 (V): N 127.890 127.890 124.221 3.669 RESID 75 (V): C 176.800 176.800 175.974 0.826 RESID 75 (V): CA 61.130 61.130 60.186 0.944 RESID 75 (V): CB 32.840 32.840 31.480 1.359 RESID 75 (V): H 8.910 8.910 7.799 1.111 RESID 76 (G): N 116.590 116.590 115.478 1.112 RESID 76 (G): C 174.060 174.060 174.751 -0.691 RESID 76 (G): CA 45.230 45.230 44.877 0.353 RESID 76 (G): H 8.980 8.980 8.624 0.356 RESID 77 (E): N 121.140 121.140 118.854 2.286 RESID 77 (E): C 178.620 178.620 178.413 0.207 RESID 77 (E): CA 60.500 60.500 58.343 2.157 RESID 77 (E): CB 30.120 30.120 29.614 0.506 RESID 77 (E): H 9.260 9.260 8.737 0.523 RESID 78 (T): N 105.330 105.330 112.897 -7.567 RESID 78 (T): C 174.990 174.990 175.172 -0.182 RESID 78 (T): CA 62.040 62.040 64.128 -2.088 RESID 78 (T): CB 69.880 69.880 68.557 1.323 RESID 78 (T): H 8.010 8.010 8.007 0.003 RESID 79 (G): N 111.420 111.420 109.519 1.901 RESID 79 (G): C 174.270 174.270 174.403 -0.133 RESID 79 (G): CA 45.250 45.250 46.013 -0.763 RESID 79 (G): H 8.240 8.240 7.696 0.544 RESID 80 (H): N 123.970 123.970 118.688 5.282 RESID 80 (H): C 173.800 173.800 173.638 0.162 RESID 80 (H): CA 54.860 54.860 54.890 -0.030 RESID 80 (H): CB 35.070 35.070 31.582 3.488 RESID 80 (H): H 8.860 8.860 7.557 1.303 RESID 81 (V): N 125.720 125.720 125.509 0.211 RESID 81 (V): C 174.580 174.580 173.875 0.705 RESID 81 (V): CA 60.660 60.660 61.778 -1.118 RESID 81 (V): CB 34.860 34.860 34.246 0.614 RESID 81 (V): H 8.900 8.900 8.182 0.718 RESID 82 (E): N 129.500 129.500 126.726 2.774 RESID 82 (E): C 175.200 175.200 175.598 -0.398 RESID 82 (E): CA 53.900 53.900 55.053 -1.153 RESID 82 (E): CB 30.870 30.870 32.374 -1.504 RESID 82 (E): H 9.270 9.270 8.410 0.860 RESID 83 (G): N 114.070 114.070 112.144 1.926 RESID 83 (G): C 171.310 171.310 172.096 -0.786 RESID 83 (G): CA 44.950 44.950 45.335 -0.385 RESID 83 (G): H 8.450 8.450 8.009 0.441 RESID 84 (S): N 113.810 113.810 117.342 -3.532 RESID 84 (S): C 173.140 173.140 173.755 -0.615 RESID 84 (S): CA 57.720 57.720 56.787 0.933 RESID 84 (S): CB 64.950 64.950 63.837 1.113 RESID 84 (S): H 8.320 8.320 8.062 0.258 RESID 85 (V): N 121.060 121.060 128.810 -7.750 RESID 85 (V): C 174.960 174.960 173.991 0.969 RESID 85 (V): CA 60.420 60.420 61.795 -1.375 RESID 85 (V): CB 34.900 34.900 32.470 2.430 RESID 85 (V): H 8.730 8.730 8.132 0.598 RESID 86 (Y): N 129.090 129.090 127.708 1.382 RESID 86 (Y): C 174.420 174.420 174.539 -0.119 RESID 86 (Y): CA 56.460 56.460 56.352 0.107 RESID 86 (Y): CB 40.850 40.850 40.333 0.517 RESID 86 (Y): H 9.580 9.580 8.745 0.835 RESID 87 (A): N 122.670 122.670 125.818 -3.148 RESID 87 (A): C 177.320 177.320 175.862 1.458 RESID 87 (A): CA 51.260 51.260 51.047 0.213 RESID 87 (A): CB 22.450 22.450 22.008 0.442 RESID 87 (A): H 8.080 8.080 8.346 -0.266 RESID 88 (E): N 120.180 120.180 118.699 1.481 RESID 88 (E): C 177.310 177.310 176.583 0.727 RESID 88 (E): CA 59.190 59.190 57.796 1.394 RESID 88 (E): CB 29.650 29.650 30.764 -1.114 RESID 88 (E): H 8.640 8.640 8.302 0.338 RESID 89 (A): N 118.770 118.770 118.911 -0.141 RESID 89 (A): C 175.890 175.890 175.078 0.812 RESID 89 (A): CA 51.510 51.510 50.659 0.851 RESID 89 (A): CB 22.270 22.270 22.783 -0.513 RESID 89 (A): H 7.340 7.340 7.632 -0.292 RESID 90 (V): N 119.720 119.720 116.237 3.483 RESID 90 (V): C 174.710 174.710 174.162 0.548 RESID 90 (V): CA 60.520 60.520 61.088 -0.568 RESID 90 (V): CB 35.990 35.990 35.202 0.788 RESID 90 (V): H 8.490 8.490 7.920 0.570 RESID 91 (E): N 128.200 128.200 126.524 1.676 RESID 91 (E): C 175.470 175.470 175.871 -0.401 RESID 91 (E): CA 54.790 54.790 54.774 0.016 RESID 91 (E): CB 32.680 32.680 32.081 0.599 RESID 91 (E): H 9.070 9.070 8.235 0.835 RESID 92 (V): N 122.080 122.080 125.269 -3.189 RESID 92 (V): C 174.490 174.490 175.450 -0.960 RESID 92 (V): CA 62.660 62.660 62.545 0.115 RESID 92 (V): CB 33.090 33.090 32.428 0.662 RESID 92 (V): H 9.450 9.450 8.503 0.947 RESID 93 (R): N 123.900 123.900 122.435 1.465 RESID 93 (R): C 176.280 176.280 175.235 1.045 RESID 93 (R): CA 56.290 56.290 55.262 1.028 RESID 93 (R): CB 30.890 30.890 31.868 -0.978 RESID 93 (R): H 9.200 9.200 8.194 1.006 RESID 94 (G): N 111.100 111.100 106.340 4.760 RESID 94 (G): C 170.710 170.710 172.255 -1.545 RESID 94 (G): CA 45.790 45.790 45.048 0.742 RESID 94 (G): H 6.250 6.250 8.004 -1.754 RESID 95 (R): N 126.190 126.190 119.410 6.780 RESID 95 (R): C 175.570 175.570 174.402 1.168 RESID 95 (R): CA 54.670 54.670 56.025 -1.355 RESID 95 (R): CB 33.920 33.920 32.627 1.293 RESID 95 (R): H 8.140 8.140 7.861 0.279 RESID 96 (V): N 124.800 124.800 123.397 1.403 RESID 96 (V): C 174.070 174.070 173.270 0.800 RESID 96 (V): CA 61.160 61.160 60.572 0.588 RESID 96 (V): CB 35.860 35.860 36.067 -0.207 RESID 96 (V): H 9.430 9.430 8.940 0.490 RESID 97 (V): N 128.010 128.010 128.727 -0.717 RESID 97 (V): C 176.430 176.430 173.950 2.480 RESID 97 (V): CA 61.080 61.080 60.265 0.815 RESID 97 (V): CB 33.630 33.630 34.079 -0.449 RESID 97 (V): H 9.260 9.260 8.798 0.462 RESID 98 (G): N 116.340 116.340 116.961 -0.621 RESID 98 (G): C 171.770 171.770 172.039 -0.269 RESID 98 (G): CA 45.890 45.890 46.199 -0.309 RESID 98 (G): H 8.600 8.600 8.254 0.346 RESID 99 (A): N 124.110 124.110 123.133 0.977 RESID 99 (A): C 176.060 176.060 174.704 1.356 RESID 99 (A): CA 51.690 51.690 52.232 -0.542 RESID 99 (A): CB 21.700 21.700 21.672 0.028 RESID 99 (A): H 8.110 8.110 7.581 0.529 RESID 100 (I): N 119.340 119.340 116.271 3.069 RESID 100 (I): C 174.770 174.770 173.514 1.256 RESID 100 (I): CA 60.620 60.620 59.858 0.762 RESID 100 (I): CB 42.320 42.320 41.815 0.505 RESID 100 (I): H 8.910 8.910 8.098 0.812 RESID 101 (T): N 127.010 127.010 121.290 5.720 RESID 101 (T): C 173.980 173.980 173.380 0.600 RESID 101 (T): CA 61.620 61.620 61.160 0.460 RESID 101 (T): CB 69.700 69.700 70.572 -0.872 RESID 101 (T): H 8.950 8.950 8.743 0.207 RESID 102 (S): N 119.870 119.870 120.932 -1.062 RESID 102 (S): C 174.000 174.000 173.850 0.150 RESID 102 (S): CA 56.190 56.190 56.676 -0.486 RESID 102 (S): CB 64.710 64.710 66.215 -1.505 RESID 102 (S): H 8.800 8.800 8.405 0.395 RESID 103 (K): N 124.650 124.650 120.935 3.715 RESID 103 (K): C 177.200 177.200 176.954 0.246 RESID 103 (K): CA 61.300 61.300 59.147 2.153 RESID 103 (K): CB 32.510 32.510 33.110 -0.600 RESID 103 (K): H 7.560 7.560 8.482 -0.922 RESID 104 (Q): N 115.370 115.370 116.101 -0.731 RESID 104 (Q): C 174.650 174.650 174.375 0.275 RESID 104 (Q): CA 54.860 54.860 54.827 0.033 RESID 104 (Q): CB 31.880 31.880 32.301 -0.421 RESID 104 (Q): H 7.650 7.650 7.680 -0.030 RESID 105 (V): N 125.510 125.510 122.512 2.998 RESID 105 (V): C 174.530 174.530 174.430 0.100 RESID 105 (V): CA 60.920 60.920 61.331 -0.412 RESID 105 (V): CB 35.000 35.000 35.302 -0.302 RESID 105 (V): H 8.670 8.670 8.103 0.567 RESID 106 (R): CA 55.050 55.050 54.524 0.526 RESID 106 (R): CB 33.740 33.740 32.978 0.762 RESID 106 (R): H 8.560 8.560 8.591 -0.031 RESID 107 (L): N 125.820 125.820 126.203 -0.383 RESID 107 (L): C 176.190 176.190 175.005 1.185 RESID 107 (L): CA 53.570 53.570 54.192 -0.622 RESID 107 (L): CB 41.130 41.130 40.601 0.529 RESID 107 (L): H 8.730 8.730 8.193 0.537 RESID 108 (Y): N 120.870 120.870 123.113 -2.243 RESID 108 (Y): C 178.880 178.880 177.170 1.710 RESID 108 (Y): CA 59.530 59.530 58.378 1.152 RESID 108 (Y): CB 39.780 39.780 40.327 -0.547 RESID 108 (Y): H 8.280 8.280 7.648 0.632 RESID 109 (G): N 112.380 112.380 109.412 2.968 RESID 109 (G): C 172.330 172.330 175.352 -3.022 RESID 109 (G): CA 47.280 47.280 45.433 1.847 RESID 109 (G): H 10.080 10.080 8.810 1.270 RESID 110 (T): N 103.280 103.280 114.574 -11.294 RESID 110 (T): C 175.370 175.370 174.818 0.552 RESID 110 (T): CA 61.220 61.220 61.334 -0.114 RESID 110 (T): CB 70.160 70.160 67.828 2.332 RESID 110 (T): H 6.910 6.910 8.511 -1.601 RESID 111 (S): N 118.040 118.040 118.237 -0.197 RESID 111 (S): C 174.740 174.740 173.398 1.342 RESID 111 (S): CA 59.070 59.070 59.925 -0.855 RESID 111 (S): CB 67.870 67.870 64.314 3.555 RESID 111 (S): H 7.960 7.960 7.910 0.050 RESID 112 (Y): N 124.220 124.220 129.028 -4.808 RESID 112 (Y): C 174.090 174.090 173.448 0.642 RESID 112 (Y): CA 57.410 57.410 56.407 1.002 RESID 112 (Y): CB 41.690 41.690 41.579 0.111 RESID 112 (Y): H 8.720 8.720 8.191 0.529 RESID 113 (V): N 129.090 129.090 128.782 0.308 RESID 113 (V): C 173.870 173.870 173.878 -0.008 RESID 113 (V): CA 61.040 61.040 60.334 0.706 RESID 113 (V): CB 34.930 34.930 33.754 1.176 RESID 113 (V): H 9.640 9.640 7.698 1.942 RESID 114 (D): N 127.460 127.460 125.516 1.944 RESID 114 (D): C 176.250 176.250 175.360 0.890 RESID 114 (D): CA 51.470 51.470 52.313 -0.843 RESID 114 (D): CB 43.220 43.220 42.777 0.443 RESID 114 (D): H 8.630 8.630 7.730 0.900 RESID 115 (G): N 113.040 113.040 111.917 1.123 RESID 115 (G): C 171.140 171.140 172.359 -1.219 RESID 115 (G): CA 45.150 45.150 45.029 0.121 RESID 115 (G): H 8.880 8.880 7.921 0.959 RESID 116 (D): N 117.450 117.450 123.185 -5.735 RESID 116 (D): C 176.850 176.850 175.069 1.781 RESID 116 (D): CA 53.360 53.360 52.932 0.428 RESID 116 (D): CB 42.370 42.370 42.153 0.217 RESID 116 (D): H 7.390 7.390 7.917 -0.527 RESID 117 (I): N 121.440 121.440 124.979 -3.539 RESID 117 (I): C 176.780 176.780 174.562 2.218 RESID 117 (I): CA 60.720 60.720 59.499 1.221 RESID 117 (I): CB 38.630 38.630 40.748 -2.118 RESID 117 (I): H 9.200 9.200 7.953 1.247 RESID 118 (T): N 131.550 131.550 123.885 7.665 RESID 118 (T): C 173.630 173.630 172.756 0.874 RESID 118 (T): CA 62.110 62.110 61.502 0.608 RESID 118 (T): CB 67.860 67.860 70.726 -2.866 RESID 118 (T): H 9.560 9.560 8.146 1.414 RESID 119 (H): N 121.300 121.300 122.036 -0.736 RESID 119 (H): C 174.780 174.780 173.611 1.169 RESID 119 (H): CA 55.850 55.850 54.326 1.524 RESID 119 (H): CB 32.550 32.550 32.193 0.357 RESID 119 (H): H 8.290 8.290 8.364 -0.074 RESID 120 (E): N 118.130 118.130 118.680 -0.550 RESID 120 (E): C 177.120 177.120 176.750 0.370 RESID 120 (E): CA 58.780 58.780 57.353 1.427 RESID 120 (E): CB 30.300 30.300 30.513 -0.213 RESID 120 (E): H 7.710 7.710 8.622 -0.912 RESID 121 (Q): N 117.670 117.670 117.927 -0.257 RESID 121 (Q): C 172.760 172.760 174.156 -1.396 RESID 121 (Q): CA 55.880 55.880 54.694 1.186 RESID 121 (Q): CB 32.580 32.580 31.324 1.256 RESID 121 (Q): H 8.950 8.950 8.143 0.807 RESID 122 (L): N 126.250 126.250 117.931 8.319 RESID 122 (L): C 173.300 173.300 175.341 -2.041 RESID 122 (L): CA 53.820 53.820 53.228 0.591 RESID 122 (L): CB 45.450 45.450 45.385 0.066 RESID 122 (L): H 8.660 8.660 8.267 0.393 RESID 123 (A): N 126.670 126.670 125.762 0.908 RESID 123 (A): C 175.940 175.940 175.706 0.234 RESID 123 (A): CA 49.570 49.570 51.814 -2.244 RESID 123 (A): CB 22.350 22.350 21.556 0.794 RESID 123 (A): H 8.090 8.090 8.490 -0.400 RESID 124 (M): N 119.800 119.800 121.263 -1.463 RESID 124 (M): C 174.960 174.960 175.661 -0.701 RESID 124 (M): CA 54.770 54.770 52.779 1.992 RESID 124 (M): CB 37.620 37.620 32.921 4.699 RESID 124 (M): H 8.810 8.810 8.482 0.328 RESID 125 (E): N 125.500 125.500 123.523 1.977 RESID 125 (E): C 175.410 175.410 175.896 -0.486 RESID 125 (E): CA 54.670 54.670 54.365 0.305 RESID 125 (E): CB 31.510 31.510 31.983 -0.473 RESID 125 (E): H 8.760 8.760 8.265 0.495 RESID 126 (T): N 118.440 118.440 116.264 2.176 RESID 126 (T): C 174.300 174.300 175.360 -1.060 RESID 126 (T): CA 65.870 65.870 65.070 0.800 RESID 126 (T): CB 69.050 69.050 69.151 -0.101 RESID 127 (G): N 116.970 116.970 110.199 6.771 RESID 127 (G): C 175.320 175.320 172.305 3.015 RESID 127 (G): CA 45.000 45.000 44.996 0.004 RESID 128 (A): N 124.190 124.190 123.582 0.608 RESID 128 (A): C 177.670 177.670 176.011 1.659 RESID 128 (A): CA 53.640 53.640 50.964 2.676 RESID 128 (A): CB 19.750 19.750 19.748 0.001 RESID 128 (A): H 7.930 7.930 7.127 0.803 RESID 129 (F): N 127.300 127.300 124.271 3.029 RESID 129 (F): C 173.400 173.400 173.774 -0.374 RESID 129 (F): CA 56.890 56.890 55.884 1.006 RESID 129 (F): CB 40.520 40.520 40.150 0.370 RESID 129 (F): H 8.550 8.550 8.926 -0.376 RESID 130 (F): N 131.220 131.220 120.679 10.541 RESID 130 (F): C 173.550 173.550 175.157 -1.607 RESID 130 (F): CA 53.370 53.370 55.998 -2.628 RESID 130 (F): CB 40.460 40.460 40.835 -0.375 RESID 130 (F): H 8.860 8.860 7.750 1.110 RESID 131 (Q): N 130.230 130.230 124.064 6.166 RESID 131 (Q): C 173.350 173.350 175.148 -1.798 RESID 131 (Q): CA 53.420 53.420 54.581 -1.161 RESID 131 (Q): CB 33.000 33.000 29.225 3.775 RESID 131 (Q): H 8.840 8.840 8.374 0.466 RESID 132 (G): N 112.460 112.460 108.123 4.337 RESID 132 (G): C 172.750 172.750 172.737 0.013 RESID 132 (G): CA 44.470 44.470 45.171 -0.701 RESID 133 (R): N 119.950 119.950 120.375 -0.425 RESID 133 (R): C 173.910 173.910 175.248 -1.338 RESID 133 (R): CA 55.870 55.870 55.890 -0.020 RESID 133 (R): CB 32.190 32.190 30.977 1.213 RESID 133 (R): H 8.470 8.470 8.121 0.349 RESID 134 (S): N 119.120 119.120 120.376 -1.256 RESID 134 (S): C 174.260 174.260 174.313 -0.053 RESID 134 (S): CA 57.140 57.140 57.725 -0.585 RESID 134 (S): CB 63.450 63.450 63.718 -0.268 RESID 134 (S): H 8.680 8.680 8.631 0.049 RESID 135 (L): N 127.740 127.740 130.272 -2.532 RESID 135 (L): C 174.990 174.990 176.406 -1.416 RESID 135 (L): CA 53.220 53.220 54.051 -0.831 RESID 135 (L): CB 45.180 45.180 41.898 3.281 RESID 135 (L): H 8.560 8.560 8.335 0.225 RESID 136 (K): N 118.190 118.190 123.371 -5.181 RESID 136 (K): C 178.030 178.030 176.981 1.049 RESID 136 (K): CA 52.060 52.060 54.611 -2.551 RESID 136 (K): CB 32.010 32.010 32.900 -0.890 RESID 136 (K): H 8.180 8.180 8.474 -0.294 RESID 137 (F): N 121.570 121.570 121.405 0.165 RESID 137 (F): C 176.370 176.370 175.608 0.762 RESID 137 (F): CA 58.940 58.940 58.494 0.446 RESID 137 (F): CB 39.730 39.730 39.056 0.674 RESID 137 (F): H 7.800 7.800 8.668 -0.868 RESID 138 (Q): N 123.070 123.070 125.406 -2.336 RESID 138 (Q): H 8.560 8.560 8.699 -0.139 N HA C CA CB H RESID 39 (A): 11.428 ----- 1.373 1.242 -2.295 0.642 RESID 40 (S): 1.867 ----- 1.365 1.954 -0.086 -0.305 RESID 41 (L): 8.268 ----- -1.707 0.506 2.833 1.009 RESID 42 (L): 1.860 ----- -2.076 -1.058 -1.685 0.545 RESID 43 (S): 3.890 ----- -2.296 -0.253 0.307 0.349 RESID 44 (A): -1.603 ----- -0.620 0.121 -0.703 0.224 RESID 45 (D): -2.559 ----- 0.459 -0.938 1.627 -0.292 RESID 46 (L): 1.943 ----- 0.770 0.362 2.513 0.572 RESID 47 (T): 2.387 ----- -0.048 1.486 1.158 0.631 RESID 48 (I): -0.291 ----- -0.802 -0.413 1.662 1.128 RESID 49 (E): 5.559 ----- -2.140 -1.153 -2.399 0.391 RESID 50 (G): -0.360 ----- -3.292 -0.520 ----- -0.468 RESID 51 (G): -5.721 ----- 1.209 -0.091 ----- 0.219 RESID 52 (V): 4.133 ----- 0.353 1.662 -0.144 0.569 RESID 53 (T): 5.662 ----- -0.788 -0.076 3.085 0.883 RESID 54 (G): -2.181 ----- -0.471 1.924 ----- 0.462 RESID 55 (E): 0.167 ----- 1.295 0.018 -1.012 0.534 RESID 56 (G): -2.764 ----- -0.350 -0.568 ----- 0.201 RESID 57 (E): -0.796 ----- 0.717 -0.528 0.624 0.810 RESID 58 (L): -1.782 ----- -1.106 -0.532 1.510 0.365 RESID 59 (Q): -0.067 ----- 0.172 -0.219 0.286 -0.001 RESID 60 (I): -4.168 ----- 0.437 1.914 0.793 0.879 RESID 61 (D): -1.426 ----- 1.269 1.181 2.689 1.017 RESID 62 (G): 3.242 ----- -1.546 1.003 ----- -0.665 RESID 63 (V): 1.744 ----- 1.745 1.072 1.326 0.298 RESID 64 (V): -3.575 ----- 1.009 1.207 2.046 0.839 RESID 65 (K): -0.570 ----- -0.670 -0.251 -2.682 1.161 RESID 66 (G): 1.358 ----- -2.338 0.042 ----- 0.419 RESID 67 (D): -7.735 ----- 1.460 -0.299 -0.431 -0.603 RESID 68 (V): -1.819 ----- -0.021 -0.048 1.467 0.740 RESID 69 (R): 2.567 ----- 0.972 0.201 -0.964 0.658 RESID 70 (V): -9.081 ----- 1.524 -2.498 -0.520 0.580 RESID 71 (G): -1.182 ----- 0.824 1.269 ----- -0.331 RESID 72 (R): 0.214 ----- -0.578 0.565 2.035 -0.116 RESID 73 (L): -3.010 ----- 0.198 -0.944 1.192 0.138 RESID 74 (T): 3.219 ----- -0.220 1.506 -0.288 0.380 RESID 75 (V): 3.669 ----- 0.826 0.944 1.359 1.111 RESID 76 (G): 1.112 ----- -0.691 0.353 ----- 0.356 RESID 77 (E): 2.286 ----- 0.207 2.157 0.506 0.523 RESID 78 (T): -7.567 ----- -0.182 -2.088 1.323 0.003 RESID 79 (G): 1.901 ----- -0.133 -0.763 ----- 0.544 RESID 80 (H): 5.282 ----- 0.162 -0.030 3.488 1.303 RESID 81 (V): 0.211 ----- 0.705 -1.118 0.614 0.718 RESID 82 (E): 2.774 ----- -0.398 -1.153 -1.504 0.860 RESID 83 (G): 1.926 ----- -0.786 -0.385 ----- 0.441 RESID 84 (S): -3.532 ----- -0.615 0.933 1.113 0.258 RESID 85 (V): -7.750 ----- 0.969 -1.375 2.430 0.598 RESID 86 (Y): 1.382 ----- -0.119 0.107 0.517 0.835 RESID 87 (A): -3.148 ----- 1.458 0.213 0.442 -0.266 RESID 88 (E): 1.481 ----- 0.727 1.394 -1.114 0.338 RESID 89 (A): -0.141 ----- 0.812 0.851 -0.513 -0.292 RESID 90 (V): 3.483 ----- 0.548 -0.568 0.788 0.570 RESID 91 (E): 1.676 ----- -0.401 0.016 0.599 0.835 RESID 92 (V): -3.189 ----- -0.960 0.115 0.662 0.947 RESID 93 (R): 1.465 ----- 1.045 1.028 -0.978 1.006 RESID 94 (G): 4.760 ----- -1.545 0.742 ----- -1.754 RESID 95 (R): 6.780 ----- 1.168 -1.355 1.293 0.279 RESID 96 (V): 1.403 ----- 0.800 0.588 -0.207 0.490 RESID 97 (V): -0.717 ----- 2.480 0.815 -0.449 0.462 RESID 98 (G): -0.621 ----- -0.269 -0.309 ----- 0.346 RESID 99 (A): 0.977 ----- 1.356 -0.542 0.028 0.529 RESID 100 (I): 3.069 ----- 1.256 0.762 0.505 0.812 RESID 101 (T): 5.720 ----- 0.600 0.460 -0.872 0.207 RESID 102 (S): -1.062 ----- 0.150 -0.486 -1.505 0.395 RESID 103 (K): 3.715 ----- 0.246 2.153 -0.600 -0.922 RESID 104 (Q): -0.731 ----- 0.275 0.033 -0.421 -0.030 RESID 105 (V): 2.998 ----- 0.100 -0.412 -0.302 0.567 RESID 106 (R): ----- ----- ----- 0.526 0.762 -0.031 RESID 107 (L): -0.383 ----- 1.185 -0.622 0.529 0.537 RESID 108 (Y): -2.243 ----- 1.710 1.152 -0.547 0.632 RESID 109 (G): 2.968 ----- -3.022 1.847 ----- 1.270 RESID 110 (T): -11.294 ----- 0.552 -0.114 2.332 -1.601 RESID 111 (S): -0.197 ----- 1.342 -0.855 3.555 0.050 RESID 112 (Y): -4.808 ----- 0.642 1.002 0.111 0.529 RESID 113 (V): 0.308 ----- -0.008 0.706 1.176 1.942 RESID 114 (D): 1.944 ----- 0.890 -0.843 0.443 0.900 RESID 115 (G): 1.123 ----- -1.219 0.121 ----- 0.959 RESID 116 (D): -5.735 ----- 1.781 0.428 0.217 -0.527 RESID 117 (I): -3.539 ----- 2.218 1.221 -2.118 1.247 RESID 118 (T): 7.665 ----- 0.874 0.608 -2.866 1.414 RESID 119 (H): -0.736 ----- 1.169 1.524 0.357 -0.074 RESID 120 (E): -0.550 ----- 0.370 1.427 -0.213 -0.912 RESID 121 (Q): -0.257 ----- -1.396 1.186 1.256 0.807 RESID 122 (L): 8.319 ----- -2.041 0.591 0.066 0.393 RESID 123 (A): 0.908 ----- 0.234 -2.244 0.794 -0.400 RESID 124 (M): -1.463 ----- -0.701 1.992 4.699 0.328 RESID 125 (E): 1.977 ----- -0.486 0.305 -0.473 0.495 RESID 126 (T): 2.176 ----- -1.060 0.800 -0.101 ----- RESID 127 (G): 6.771 ----- 3.015 0.004 ----- ----- RESID 128 (A): 0.608 ----- 1.659 2.676 0.001 0.803 RESID 129 (F): 3.029 ----- -0.374 1.006 0.370 -0.376 RESID 130 (F): 10.541 ----- -1.607 -2.628 -0.375 1.110 RESID 131 (Q): 6.166 ----- -1.798 -1.161 3.775 0.466 RESID 132 (G): 4.337 ----- 0.013 -0.701 ----- ----- RESID 133 (R): -0.425 ----- -1.338 -0.020 1.213 0.349 RESID 134 (S): -1.256 ----- -0.053 -0.585 -0.268 0.049 RESID 135 (L): -2.532 ----- -1.416 -0.831 3.281 0.225 RESID 136 (K): -5.181 ----- 1.049 -2.551 -0.890 -0.294 RESID 137 (F): 0.165 ----- 0.762 0.446 0.674 -0.868 RESID 138 (Q): -2.336 ----- ----- ----- ----- -0.139 DATA CS_STAT_INFO N RMS: 3.998 ppm Count: 99 Average Difference: -0.551 +/- 3.980 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 99 Average Difference: -0.100 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 99 Average Difference: -0.185 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 83 Average Difference: -0.469 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 97 Average Difference: -0.363 +/- 0.613 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 38 (V): C 175.900 175.900 175.736 0.164 RESID 39 (A): N 130.020 130.020 122.444 7.576 RESID 39 (A): C 177.440 177.440 177.373 0.067 RESID 39 (A): CA 52.380 52.380 51.050 1.330 RESID 39 (A): CB 19.820 19.820 17.763 2.057 RESID 39 (A): H 8.200 8.200 7.607 0.593 RESID 40 (S): N 115.080 115.080 117.403 -2.323 RESID 40 (S): C 173.460 173.460 173.451 0.009 RESID 40 (S): CA 60.040 60.040 58.702 1.338 RESID 40 (S): CB 66.420 66.420 64.804 1.616 RESID 40 (S): H 7.970 7.970 8.040 -0.070 RESID 41 (L): N 127.860 127.860 125.850 2.010 RESID 41 (L): C 174.130 174.130 175.424 -1.294 RESID 41 (L): CA 54.660 54.660 54.593 0.067 RESID 41 (L): CB 46.300 46.300 44.799 1.501 RESID 41 (L): H 9.490 9.490 8.397 1.093 RESID 42 (L): N 126.730 126.730 128.429 -1.699 RESID 42 (L): C 175.120 175.120 176.371 -1.251 RESID 42 (L): CA 52.710 52.710 53.553 -0.843 RESID 42 (L): CB 41.460 41.460 43.182 -1.722 RESID 42 (L): H 8.640 8.640 8.382 0.258 RESID 43 (S): N 123.530 123.530 121.290 2.240 RESID 43 (S): C 172.810 172.810 174.845 -2.035 RESID 43 (S): CA 58.990 58.990 59.408 -0.418 RESID 43 (S): CB 64.200 64.200 63.959 0.241 RESID 43 (S): H 9.060 9.060 8.661 0.399 RESID 44 (A): N 119.250 119.250 121.461 -2.211 RESID 44 (A): C 177.720 177.720 178.769 -1.049 RESID 44 (A): CA 54.000 54.000 53.744 0.256 RESID 44 (A): CB 18.730 18.730 18.911 -0.181 RESID 44 (A): H 8.490 8.490 8.449 0.041 RESID 45 (D): N 114.450 114.450 117.236 -2.786 RESID 45 (D): C 175.800 175.800 175.202 0.598 RESID 45 (D): CA 53.980 53.980 53.809 0.170 RESID 45 (D): CB 41.680 41.680 39.051 2.629 RESID 45 (D): H 8.080 8.080 8.727 -0.647 RESID 46 (L): N 122.200 122.200 120.473 1.727 RESID 46 (L): C 176.290 176.290 174.806 1.484 RESID 46 (L): CA 54.620 54.620 54.558 0.062 RESID 46 (L): CB 45.960 45.960 45.581 0.379 RESID 46 (L): H 7.860 7.860 7.613 0.247 RESID 47 (T): N 119.850 119.850 117.800 2.050 RESID 47 (T): C 174.140 174.140 173.836 0.304 RESID 47 (T): CA 61.650 61.650 59.637 2.013 RESID 47 (T): CB 71.210 71.210 70.840 0.370 RESID 47 (T): H 9.000 9.000 8.250 0.750 RESID 48 (I): N 128.090 128.090 126.625 1.465 RESID 48 (I): C 174.810 174.810 175.464 -0.654 RESID 48 (I): CA 59.150 59.150 59.687 -0.537 RESID 48 (I): CB 40.110 40.110 38.292 1.818 RESID 48 (I): H 9.330 9.330 8.292 1.038 RESID 49 (E): N 129.080 129.080 124.117 4.963 RESID 49 (E): C 175.160 175.160 177.207 -2.047 RESID 49 (E): CA 54.500 54.500 55.245 -0.745 RESID 49 (E): CB 30.360 30.360 33.145 -2.785 RESID 49 (E): H 8.830 8.830 8.351 0.479 RESID 50 (G): N 114.250 114.250 114.270 -0.020 RESID 50 (G): C 170.510 170.510 173.099 -2.589 RESID 50 (G): CA 45.060 45.060 45.407 -0.347 RESID 50 (G): H 8.320 8.320 8.375 -0.055 RESID 51 (G): N 102.740 102.740 109.410 -6.670 RESID 51 (G): C 174.230 174.230 173.445 0.785 RESID 51 (G): CA 44.880 44.880 45.224 -0.344 RESID 51 (G): H 8.000 8.000 7.957 0.043 RESID 52 (V): N 122.770 122.770 119.905 2.865 RESID 52 (V): C 175.290 175.290 174.592 0.698 RESID 52 (V): CA 61.170 61.170 60.198 0.972 RESID 52 (V): CB 34.950 34.950 33.976 0.974 RESID 52 (V): H 8.550 8.550 8.012 0.538 RESID 53 (T): N 121.860 121.860 118.315 3.545 RESID 53 (T): C 173.790 173.790 174.051 -0.261 RESID 53 (T): CA 60.580 60.580 60.631 -0.051 RESID 53 (T): CB 72.310 72.310 70.406 1.904 RESID 53 (T): H 9.150 9.150 8.219 0.931 RESID 54 (G): N 112.960 112.960 115.645 -2.685 RESID 54 (G): C 172.530 172.530 173.182 -0.652 RESID 54 (G): CA 45.870 45.870 45.894 -0.024 RESID 54 (G): H 9.080 9.080 8.171 0.909 RESID 55 (E): N 118.200 118.200 125.064 -6.864 RESID 55 (E): C 177.350 177.350 176.615 0.735 RESID 55 (E): CA 56.100 56.100 57.535 -1.435 RESID 55 (E): CB 31.140 31.140 30.278 0.862 RESID 55 (E): H 8.790 8.790 8.416 0.374 RESID 56 (G): N 109.740 109.740 111.904 -2.164 RESID 56 (G): C 173.400 173.400 172.704 0.696 RESID 56 (G): CA 44.690 44.690 44.556 0.134 RESID 56 (G): H 8.580 8.580 8.430 0.150 RESID 57 (E): N 122.180 122.180 121.857 0.323 RESID 57 (E): C 175.970 175.970 174.575 1.395 RESID 57 (E): CA 55.100 55.100 55.550 -0.450 RESID 57 (E): CB 31.770 31.770 31.347 0.423 RESID 57 (E): H 8.810 8.810 8.245 0.565 RESID 58 (L): N 126.040 126.040 128.598 -2.558 RESID 58 (L): C 173.100 173.100 174.189 -1.089 RESID 58 (L): CA 53.680 53.680 53.690 -0.010 RESID 58 (L): CB 46.440 46.440 44.135 2.305 RESID 58 (L): H 8.720 8.720 8.362 0.358 RESID 59 (Q): N 127.940 127.940 128.430 -0.490 RESID 59 (Q): C 174.540 174.540 174.308 0.232 RESID 59 (Q): CA 53.840 53.840 54.188 -0.348 RESID 59 (Q): CB 29.790 29.790 29.232 0.558 RESID 59 (Q): H 8.400 8.400 8.168 0.232 RESID 60 (I): N 124.610 124.610 126.714 -2.104 RESID 60 (I): C 174.340 174.340 173.176 1.164 RESID 60 (I): CA 61.330 61.330 59.510 1.820 RESID 60 (I): CB 40.750 40.750 41.215 -0.466 RESID 60 (I): H 9.100 9.100 8.078 1.022 RESID 61 (D): N 127.350 127.350 127.289 0.061 RESID 61 (D): C 176.210 176.210 174.521 1.689 RESID 61 (D): CA 53.900 53.900 52.811 1.089 RESID 61 (D): CB 42.480 42.480 41.668 0.812 RESID 61 (D): H 9.070 9.070 8.177 0.893 RESID 62 (G): N 110.340 110.340 106.899 3.441 RESID 62 (G): C 170.870 170.870 171.928 -1.058 RESID 62 (G): CA 45.490 45.490 44.089 1.401 RESID 62 (G): H 6.590 6.590 7.603 -1.013 RESID 63 (V): N 122.570 122.570 118.859 3.711 RESID 63 (V): C 176.030 176.030 174.563 1.467 RESID 63 (V): CA 61.010 61.010 59.733 1.277 RESID 63 (V): CB 34.850 34.850 34.119 0.731 RESID 63 (V): H 8.070 8.070 7.741 0.329 RESID 64 (V): N 125.470 125.470 127.993 -2.523 RESID 64 (V): C 174.410 174.410 174.349 0.061 RESID 64 (V): CA 61.220 61.220 61.065 0.156 RESID 64 (V): CB 35.690 35.690 33.745 1.945 RESID 64 (V): H 9.010 9.010 8.010 1.000 RESID 65 (K): N 129.120 129.120 127.759 1.361 RESID 65 (K): C 175.120 175.120 175.954 -0.834 RESID 65 (K): CA 54.310 54.310 54.429 -0.119 RESID 65 (K): CB 32.440 32.440 33.063 -0.623 RESID 65 (K): H 9.150 9.150 8.105 1.045 RESID 66 (G): N 115.020 115.020 111.705 3.315 RESID 66 (G): C 170.210 170.210 172.400 -2.190 RESID 66 (G): CA 44.480 44.480 45.404 -0.924 RESID 66 (G): H 8.300 8.300 7.923 0.377 RESID 67 (D): N 115.420 115.420 121.056 -5.636 RESID 67 (D): C 176.920 176.920 175.818 1.102 RESID 67 (D): CA 53.330 53.330 52.489 0.841 RESID 67 (D): CB 41.950 41.950 43.880 -1.930 RESID 67 (D): H 7.690 7.690 8.289 -0.599 RESID 68 (V): N 122.440 122.440 117.960 4.480 RESID 68 (V): C 174.450 174.450 174.079 0.371 RESID 68 (V): CA 60.970 60.970 61.057 -0.087 RESID 68 (V): CB 35.240 35.240 35.943 -0.703 RESID 68 (V): H 8.930 8.930 7.973 0.957 RESID 69 (R): N 130.610 130.610 127.298 3.312 RESID 69 (R): C 175.150 175.150 174.081 1.069 RESID 69 (R): CA 54.820 54.820 54.602 0.218 RESID 69 (R): CB 32.000 32.000 32.821 -0.821 RESID 69 (R): H 9.110 9.110 8.512 0.598 RESID 70 (V): N 114.530 114.530 122.658 -8.128 RESID 70 (V): C 175.440 175.440 173.407 2.033 RESID 70 (V): CA 58.400 58.400 60.081 -1.681 RESID 70 (V): CB 35.370 35.370 35.618 -0.248 RESID 70 (V): H 8.290 8.290 7.736 0.554 RESID 71 (G): N 108.150 108.150 108.808 -0.658 RESID 71 (G): C 174.710 174.710 173.308 1.402 RESID 71 (G): CA 47.900 47.900 46.379 1.521 RESID 71 (G): H 8.110 8.110 8.518 -0.408 RESID 72 (R): N 120.660 120.660 121.676 -1.016 RESID 72 (R): C 173.620 173.620 173.899 -0.279 RESID 72 (R): CA 55.320 55.320 54.645 0.675 RESID 72 (R): CB 33.780 33.780 32.953 0.827 RESID 72 (R): H 7.690 7.690 7.760 -0.070 RESID 73 (L): N 125.710 125.710 129.627 -3.917 RESID 73 (L): C 175.230 175.230 174.826 0.404 RESID 73 (L): CA 52.550 52.550 53.615 -1.065 RESID 73 (L): CB 46.530 46.530 44.776 1.754 RESID 73 (L): H 8.570 8.570 8.636 -0.066 RESID 74 (T): N 123.150 123.150 124.410 -1.260 RESID 74 (T): C 173.670 173.670 173.788 -0.118 RESID 74 (T): CA 61.480 61.480 61.442 0.038 RESID 74 (T): CB 70.710 70.710 69.749 0.961 RESID 74 (T): H 8.860 8.860 8.584 0.276 RESID 75 (V): N 127.890 127.890 127.593 0.297 RESID 75 (V): C 176.800 176.800 176.856 -0.056 RESID 75 (V): CA 61.130 61.130 61.830 -0.699 RESID 75 (V): CB 32.840 32.840 30.144 2.696 RESID 75 (V): H 8.910 8.910 8.284 0.626 RESID 76 (G): N 116.590 116.590 116.097 0.493 RESID 76 (G): C 174.060 174.060 174.430 -0.370 RESID 76 (G): CA 45.230 45.230 45.667 -0.437 RESID 76 (G): H 8.980 8.980 9.139 -0.159 RESID 77 (E): N 121.140 121.140 118.690 2.450 RESID 77 (E): C 178.620 178.620 178.876 -0.256 RESID 77 (E): CA 60.500 60.500 58.019 2.481 RESID 77 (E): CB 30.120 30.120 29.821 0.299 RESID 77 (E): H 9.260 9.260 8.484 0.776 RESID 78 (T): N 105.330 105.330 115.097 -9.767 RESID 78 (T): C 174.990 174.990 174.981 0.009 RESID 78 (T): CA 62.040 62.040 64.332 -2.292 RESID 78 (T): CB 69.880 69.880 68.899 0.981 RESID 78 (T): H 8.010 8.010 8.596 -0.586 RESID 79 (G): N 111.420 111.420 108.677 2.743 RESID 79 (G): C 174.270 174.270 174.408 -0.138 RESID 79 (G): CA 45.250 45.250 45.916 -0.666 RESID 79 (G): H 8.240 8.240 8.267 -0.027 RESID 80 (H): N 123.970 123.970 118.411 5.559 RESID 80 (H): C 173.800 173.800 174.014 -0.214 RESID 80 (H): CA 54.860 54.860 54.137 0.723 RESID 80 (H): CB 35.070 35.070 30.933 4.137 RESID 80 (H): H 8.860 8.860 7.524 1.336 RESID 81 (V): N 125.720 125.720 126.157 -0.437 RESID 81 (V): C 174.580 174.580 173.359 1.221 RESID 81 (V): CA 60.660 60.660 62.421 -1.761 RESID 81 (V): CB 34.860 34.860 34.868 -0.008 RESID 81 (V): H 8.900 8.900 8.380 0.520 RESID 82 (E): N 129.500 129.500 127.634 1.866 RESID 82 (E): C 175.200 175.200 175.298 -0.098 RESID 82 (E): CA 53.900 53.900 54.291 -0.391 RESID 82 (E): CB 30.870 30.870 32.928 -2.058 RESID 82 (E): H 9.270 9.270 8.796 0.474 RESID 83 (G): N 114.070 114.070 112.766 1.304 RESID 83 (G): C 171.310 171.310 171.833 -0.523 RESID 83 (G): CA 44.950 44.950 45.585 -0.635 RESID 83 (G): H 8.450 8.450 7.787 0.663 RESID 84 (S): N 113.810 113.810 116.883 -3.073 RESID 84 (S): C 173.140 173.140 174.162 -1.022 RESID 84 (S): CA 57.720 57.720 56.473 1.247 RESID 84 (S): CB 64.950 64.950 64.194 0.756 RESID 84 (S): H 8.320 8.320 8.063 0.257 RESID 85 (V): N 121.060 121.060 129.122 -8.062 RESID 85 (V): C 174.960 174.960 174.126 0.834 RESID 85 (V): CA 60.420 60.420 62.192 -1.772 RESID 85 (V): CB 34.900 34.900 32.379 2.521 RESID 85 (V): H 8.730 8.730 8.459 0.271 RESID 86 (Y): N 129.090 129.090 127.602 1.488 RESID 86 (Y): C 174.420 174.420 174.606 -0.186 RESID 86 (Y): CA 56.460 56.460 56.441 0.019 RESID 86 (Y): CB 40.850 40.850 40.633 0.217 RESID 86 (Y): H 9.580 9.580 8.333 1.247 RESID 87 (A): N 122.670 122.670 126.173 -3.503 RESID 87 (A): C 177.320 177.320 175.556 1.764 RESID 87 (A): CA 51.260 51.260 51.264 -0.004 RESID 87 (A): CB 22.450 22.450 21.822 0.628 RESID 87 (A): H 8.080 8.080 8.336 -0.256 RESID 88 (E): N 120.180 120.180 118.728 1.452 RESID 88 (E): C 177.310 177.310 176.246 1.064 RESID 88 (E): CA 59.190 59.190 58.172 1.018 RESID 88 (E): CB 29.650 29.650 31.309 -1.659 RESID 88 (E): H 8.640 8.640 8.316 0.324 RESID 89 (A): N 118.770 118.770 119.304 -0.534 RESID 89 (A): C 175.890 175.890 174.750 1.140 RESID 89 (A): CA 51.510 51.510 50.880 0.630 RESID 89 (A): CB 22.270 22.270 23.142 -0.872 RESID 89 (A): H 7.340 7.340 7.993 -0.653 RESID 90 (V): N 119.720 119.720 122.393 -2.673 RESID 90 (V): C 174.710 174.710 173.679 1.031 RESID 90 (V): CA 60.520 60.520 60.161 0.359 RESID 90 (V): CB 35.990 35.990 35.762 0.228 RESID 90 (V): H 8.490 8.490 8.059 0.431 RESID 91 (E): N 128.200 128.200 129.182 -0.982 RESID 91 (E): C 175.470 175.470 175.731 -0.261 RESID 91 (E): CA 54.790 54.790 54.371 0.419 RESID 91 (E): CB 32.680 32.680 31.427 1.253 RESID 91 (E): H 9.070 9.070 8.744 0.326 RESID 92 (V): N 122.080 122.080 125.596 -3.516 RESID 92 (V): C 174.490 174.490 175.709 -1.219 RESID 92 (V): CA 62.660 62.660 62.517 0.143 RESID 92 (V): CB 33.090 33.090 32.173 0.917 RESID 92 (V): H 9.450 9.450 8.454 0.996 RESID 93 (R): N 123.900 123.900 123.473 0.427 RESID 93 (R): C 176.280 176.280 175.345 0.935 RESID 93 (R): CA 56.290 56.290 55.020 1.270 RESID 93 (R): CB 30.890 30.890 32.298 -1.409 RESID 93 (R): H 9.200 9.200 8.351 0.849 RESID 94 (G): N 111.100 111.100 105.985 5.115 RESID 94 (G): C 170.710 170.710 172.011 -1.301 RESID 94 (G): CA 45.790 45.790 45.391 0.399 RESID 94 (G): H 6.250 6.250 7.661 -1.411 RESID 95 (R): N 126.190 126.190 119.689 6.501 RESID 95 (R): C 175.570 175.570 174.808 0.762 RESID 95 (R): CA 54.670 54.670 55.509 -0.839 RESID 95 (R): CB 33.920 33.920 33.185 0.735 RESID 95 (R): H 8.140 8.140 7.789 0.351 RESID 96 (V): N 124.800 124.800 122.233 2.567 RESID 96 (V): C 174.070 174.070 173.352 0.718 RESID 96 (V): CA 61.160 61.160 59.902 1.258 RESID 96 (V): CB 35.860 35.860 35.447 0.414 RESID 96 (V): H 9.430 9.430 8.876 0.554 RESID 97 (V): N 128.010 128.010 123.168 4.842 RESID 97 (V): C 176.430 176.430 174.614 1.816 RESID 97 (V): CA 61.080 61.080 59.396 1.684 RESID 97 (V): CB 33.630 33.630 32.761 0.869 RESID 97 (V): H 9.260 9.260 8.946 0.314 RESID 98 (G): N 116.340 116.340 115.060 1.280 RESID 98 (G): C 171.770 171.770 172.012 -0.242 RESID 98 (G): CA 45.890 45.890 46.377 -0.487 RESID 98 (G): H 8.600 8.600 8.167 0.433 RESID 99 (A): N 124.110 124.110 123.246 0.864 RESID 99 (A): C 176.060 176.060 174.840 1.220 RESID 99 (A): CA 51.690 51.690 51.433 0.257 RESID 99 (A): CB 21.700 21.700 22.486 -0.786 RESID 99 (A): H 8.110 8.110 7.792 0.318 RESID 100 (I): N 119.340 119.340 116.032 3.308 RESID 100 (I): C 174.770 174.770 173.835 0.935 RESID 100 (I): CA 60.620 60.620 59.610 1.010 RESID 100 (I): CB 42.320 42.320 41.666 0.654 RESID 100 (I): H 8.910 8.910 8.138 0.772 RESID 101 (T): N 127.010 127.010 122.015 4.995 RESID 101 (T): C 173.980 173.980 173.216 0.764 RESID 101 (T): CA 61.620 61.620 61.427 0.193 RESID 101 (T): CB 69.700 69.700 70.671 -0.971 RESID 101 (T): H 8.950 8.950 8.733 0.217 RESID 102 (S): N 119.870 119.870 120.387 -0.517 RESID 102 (S): C 174.000 174.000 173.522 0.478 RESID 102 (S): CA 56.190 56.190 56.450 -0.260 RESID 102 (S): CB 64.710 64.710 65.785 -1.075 RESID 102 (S): H 8.800 8.800 8.225 0.575 RESID 103 (K): N 124.650 124.650 122.057 2.593 RESID 103 (K): C 177.200 177.200 177.133 0.067 RESID 103 (K): CA 61.300 61.300 58.239 3.061 RESID 103 (K): CB 32.510 32.510 33.276 -0.767 RESID 103 (K): H 7.560 7.560 8.340 -0.780 RESID 104 (Q): N 115.370 115.370 115.810 -0.440 RESID 104 (Q): C 174.650 174.650 174.454 0.196 RESID 104 (Q): CA 54.860 54.860 54.575 0.285 RESID 104 (Q): CB 31.880 31.880 33.120 -1.240 RESID 104 (Q): H 7.650 7.650 7.884 -0.234 RESID 105 (V): N 125.510 125.510 117.960 7.550 RESID 105 (V): C 174.530 174.530 173.688 0.842 RESID 105 (V): CA 60.920 60.920 60.276 0.644 RESID 105 (V): CB 35.000 35.000 33.532 1.468 RESID 105 (V): H 8.670 8.670 7.998 0.672 RESID 106 (R): CA 55.050 55.050 53.925 1.125 RESID 106 (R): CB 33.740 33.740 31.966 1.774 RESID 106 (R): H 8.560 8.560 8.814 -0.254 RESID 107 (L): N 125.820 125.820 126.053 -0.233 RESID 107 (L): C 176.190 176.190 175.139 1.051 RESID 107 (L): CA 53.570 53.570 54.199 -0.629 RESID 107 (L): CB 41.130 41.130 40.554 0.576 RESID 107 (L): H 8.730 8.730 8.153 0.577 RESID 108 (Y): N 120.870 120.870 123.613 -2.743 RESID 108 (Y): C 178.880 178.880 177.205 1.675 RESID 108 (Y): CA 59.530 59.530 58.594 0.936 RESID 108 (Y): CB 39.780 39.780 40.370 -0.590 RESID 108 (Y): H 8.280 8.280 7.771 0.509 RESID 109 (G): N 112.380 112.380 109.414 2.966 RESID 109 (G): C 172.330 172.330 175.150 -2.820 RESID 109 (G): CA 47.280 47.280 45.210 2.070 RESID 109 (G): H 10.080 10.080 8.801 1.279 RESID 110 (T): N 103.280 103.280 112.912 -9.632 RESID 110 (T): C 175.370 175.370 174.691 0.679 RESID 110 (T): CA 61.220 61.220 61.669 -0.449 RESID 110 (T): CB 70.160 70.160 68.274 1.886 RESID 110 (T): H 6.910 6.910 8.518 -1.608 RESID 111 (S): N 118.040 118.040 118.195 -0.155 RESID 111 (S): C 174.740 174.740 173.055 1.685 RESID 111 (S): CA 59.070 59.070 61.224 -2.154 RESID 111 (S): CB 67.870 67.870 63.917 3.953 RESID 111 (S): H 7.960 7.960 7.954 0.006 RESID 112 (Y): N 124.220 124.220 122.063 2.157 RESID 112 (Y): C 174.090 174.090 173.437 0.653 RESID 112 (Y): CA 57.410 57.410 57.030 0.380 RESID 112 (Y): CB 41.690 41.690 42.606 -0.916 RESID 112 (Y): H 8.720 8.720 8.364 0.356 RESID 113 (V): N 129.090 129.090 126.601 2.489 RESID 113 (V): C 173.870 173.870 172.853 1.017 RESID 113 (V): CA 61.040 61.040 59.546 1.494 RESID 113 (V): CB 34.930 34.930 35.228 -0.298 RESID 113 (V): H 9.640 9.640 7.992 1.648 RESID 114 (D): N 127.460 127.460 128.415 -0.955 RESID 114 (D): C 176.250 176.250 175.026 1.224 RESID 114 (D): CA 51.470 51.470 52.854 -1.384 RESID 114 (D): CB 43.220 43.220 43.526 -0.306 RESID 114 (D): H 8.630 8.630 7.862 0.768 RESID 115 (G): N 113.040 113.040 111.911 1.129 RESID 115 (G): C 171.140 171.140 172.580 -1.440 RESID 115 (G): CA 45.150 45.150 45.056 0.094 RESID 115 (G): H 8.880 8.880 8.170 0.710 RESID 116 (D): N 117.450 117.450 122.112 -4.662 RESID 116 (D): C 176.850 176.850 175.312 1.538 RESID 116 (D): CA 53.360 53.360 55.499 -2.139 RESID 116 (D): CB 42.370 42.370 42.221 0.149 RESID 116 (D): H 7.390 7.390 8.095 -0.705 RESID 117 (I): N 121.440 121.440 123.606 -2.166 RESID 117 (I): C 176.780 176.780 174.450 2.330 RESID 117 (I): CA 60.720 60.720 59.462 1.258 RESID 117 (I): CB 38.630 38.630 42.221 -3.591 RESID 117 (I): H 9.200 9.200 8.022 1.178 RESID 118 (T): N 131.550 131.550 121.023 10.527 RESID 118 (T): C 173.630 173.630 172.977 0.653 RESID 118 (T): CA 62.110 62.110 60.759 1.351 RESID 118 (T): CB 67.860 67.860 69.072 -1.212 RESID 118 (T): H 9.560 9.560 8.221 1.339 RESID 119 (H): N 121.300 121.300 122.329 -1.029 RESID 119 (H): C 174.780 174.780 174.249 0.531 RESID 119 (H): CA 55.850 55.850 53.626 2.224 RESID 119 (H): CB 32.550 32.550 32.389 0.161 RESID 119 (H): H 8.290 8.290 7.546 0.744 RESID 120 (E): N 118.130 118.130 118.065 0.065 RESID 120 (E): C 177.120 177.120 176.768 0.352 RESID 120 (E): CA 58.780 58.780 56.788 1.992 RESID 120 (E): CB 30.300 30.300 30.589 -0.289 RESID 120 (E): H 7.710 7.710 8.534 -0.824 RESID 121 (Q): N 117.670 117.670 118.608 -0.938 RESID 121 (Q): C 172.760 172.760 174.332 -1.572 RESID 121 (Q): CA 55.880 55.880 54.514 1.366 RESID 121 (Q): CB 32.580 32.580 30.319 2.261 RESID 121 (Q): H 8.950 8.950 7.799 1.151 RESID 122 (L): N 126.250 126.250 124.399 1.851 RESID 122 (L): C 173.300 173.300 176.107 -2.807 RESID 122 (L): CA 53.820 53.820 53.888 -0.068 RESID 122 (L): CB 45.450 45.450 42.803 2.647 RESID 122 (L): H 8.660 8.660 8.564 0.096 RESID 123 (A): N 126.670 126.670 129.217 -2.547 RESID 123 (A): C 175.940 175.940 174.889 1.051 RESID 123 (A): CA 49.570 49.570 52.090 -2.520 RESID 123 (A): CB 22.350 22.350 21.826 0.524 RESID 123 (A): H 8.090 8.090 8.329 -0.239 RESID 124 (M): N 119.800 119.800 118.929 0.871 RESID 124 (M): C 174.960 174.960 174.635 0.325 RESID 124 (M): CA 54.770 54.770 53.495 1.275 RESID 124 (M): CB 37.620 37.620 35.268 2.352 RESID 124 (M): H 8.810 8.810 8.168 0.642 RESID 125 (E): N 125.500 125.500 121.870 3.630 RESID 125 (E): C 175.410 175.410 175.488 -0.078 RESID 125 (E): CA 54.670 54.670 54.251 0.419 RESID 125 (E): CB 31.510 31.510 31.651 -0.141 RESID 125 (E): H 8.760 8.760 8.269 0.491 RESID 126 (T): N 118.440 118.440 115.945 2.495 RESID 126 (T): C 174.300 174.300 174.966 -0.666 RESID 126 (T): CA 65.870 65.870 64.533 1.337 RESID 126 (T): CB 69.050 69.050 68.851 0.199 RESID 127 (G): N 116.970 116.970 110.738 6.232 RESID 127 (G): C 175.320 175.320 173.183 2.137 RESID 127 (G): CA 45.000 45.000 44.953 0.047 RESID 128 (A): N 124.190 124.190 123.208 0.982 RESID 128 (A): C 177.670 177.670 175.843 1.827 RESID 128 (A): CA 53.640 53.640 51.687 1.953 RESID 128 (A): CB 19.750 19.750 19.499 0.251 RESID 128 (A): H 7.930 7.930 7.492 0.438 RESID 129 (F): N 127.300 127.300 128.097 -0.797 RESID 129 (F): C 173.400 173.400 172.960 0.440 RESID 129 (F): CA 56.890 56.890 57.074 -0.184 RESID 129 (F): CB 40.520 40.520 42.022 -1.502 RESID 129 (F): H 8.550 8.550 8.105 0.445 RESID 130 (F): N 131.220 131.220 128.721 2.499 RESID 130 (F): C 173.550 173.550 173.548 0.002 RESID 130 (F): CA 53.370 53.370 55.710 -2.340 RESID 130 (F): CB 40.460 40.460 40.761 -0.301 RESID 130 (F): H 8.860 8.860 8.580 0.280 RESID 131 (Q): N 130.230 130.230 128.751 1.479 RESID 131 (Q): C 173.350 173.350 174.174 -0.824 RESID 131 (Q): CA 53.420 53.420 54.834 -1.414 RESID 131 (Q): CB 33.000 33.000 31.274 1.726 RESID 131 (Q): H 8.840 8.840 8.314 0.526 RESID 132 (G): N 112.460 112.460 109.109 3.351 RESID 132 (G): C 172.750 172.750 172.598 0.152 RESID 132 (G): CA 44.470 44.470 44.997 -0.527 RESID 133 (R): N 119.950 119.950 120.739 -0.789 RESID 133 (R): C 173.910 173.910 175.269 -1.359 RESID 133 (R): CA 55.870 55.870 55.941 -0.071 RESID 133 (R): CB 32.190 32.190 30.768 1.422 RESID 133 (R): H 8.470 8.470 8.246 0.224 RESID 134 (S): N 119.120 119.120 119.694 -0.574 RESID 134 (S): C 174.260 174.260 173.928 0.332 RESID 134 (S): CA 57.140 57.140 57.798 -0.658 RESID 134 (S): CB 63.450 63.450 64.278 -0.828 RESID 134 (S): H 8.680 8.680 8.368 0.312 RESID 135 (L): N 127.740 127.740 126.470 1.270 RESID 135 (L): C 174.990 174.990 176.595 -1.605 RESID 135 (L): CA 53.220 53.220 54.081 -0.861 RESID 135 (L): CB 45.180 45.180 42.977 2.203 RESID 135 (L): H 8.560 8.560 8.019 0.541 RESID 136 (K): N 118.190 118.190 123.939 -5.749 RESID 136 (K): C 178.030 178.030 176.380 1.650 RESID 136 (K): CA 52.060 52.060 54.861 -2.801 RESID 136 (K): CB 32.010 32.010 32.092 -0.082 RESID 136 (K): H 8.180 8.180 8.503 -0.323 RESID 137 (F): N 121.570 121.570 125.010 -3.440 RESID 137 (F): C 176.370 176.370 176.211 0.159 RESID 137 (F): CA 58.940 58.940 59.096 -0.156 RESID 137 (F): CB 39.730 39.730 39.719 0.011 RESID 137 (F): H 7.800 7.800 8.572 -0.772 RESID 138 (Q): N 123.070 123.070 128.680 -5.610 RESID 138 (Q): H 8.560 8.560 7.743 0.817 N HA C CA CB H RESID 39 (A): 7.576 ----- 0.067 1.330 2.057 0.593 RESID 40 (S): -2.323 ----- 0.009 1.338 1.616 -0.070 RESID 41 (L): 2.010 ----- -1.294 0.067 1.501 1.093 RESID 42 (L): -1.699 ----- -1.251 -0.843 -1.722 0.258 RESID 43 (S): 2.240 ----- -2.035 -0.418 0.241 0.399 RESID 44 (A): -2.211 ----- -1.049 0.256 -0.181 0.041 RESID 45 (D): -2.786 ----- 0.598 0.170 2.629 -0.647 RESID 46 (L): 1.727 ----- 1.484 0.062 0.379 0.247 RESID 47 (T): 2.050 ----- 0.304 2.013 0.370 0.750 RESID 48 (I): 1.465 ----- -0.654 -0.537 1.818 1.038 RESID 49 (E): 4.963 ----- -2.047 -0.745 -2.785 0.479 RESID 50 (G): -0.020 ----- -2.589 -0.347 ----- -0.055 RESID 51 (G): -6.670 ----- 0.785 -0.344 ----- 0.043 RESID 52 (V): 2.865 ----- 0.698 0.972 0.974 0.538 RESID 53 (T): 3.545 ----- -0.261 -0.051 1.904 0.931 RESID 54 (G): -2.685 ----- -0.652 -0.024 ----- 0.909 RESID 55 (E): -6.864 ----- 0.735 -1.435 0.862 0.374 RESID 56 (G): -2.164 ----- 0.696 0.134 ----- 0.150 RESID 57 (E): 0.323 ----- 1.395 -0.450 0.423 0.565 RESID 58 (L): -2.558 ----- -1.089 -0.010 2.305 0.358 RESID 59 (Q): -0.490 ----- 0.232 -0.348 0.558 0.232 RESID 60 (I): -2.104 ----- 1.164 1.820 -0.466 1.022 RESID 61 (D): 0.061 ----- 1.689 1.089 0.812 0.893 RESID 62 (G): 3.441 ----- -1.058 1.401 ----- -1.013 RESID 63 (V): 3.711 ----- 1.467 1.277 0.731 0.329 RESID 64 (V): -2.523 ----- 0.061 0.156 1.945 1.000 RESID 65 (K): 1.361 ----- -0.834 -0.119 -0.623 1.045 RESID 66 (G): 3.315 ----- -2.190 -0.924 ----- 0.377 RESID 67 (D): -5.636 ----- 1.102 0.841 -1.930 -0.599 RESID 68 (V): 4.480 ----- 0.371 -0.087 -0.703 0.957 RESID 69 (R): 3.312 ----- 1.069 0.218 -0.821 0.598 RESID 70 (V): -8.128 ----- 2.033 -1.681 -0.248 0.554 RESID 71 (G): -0.658 ----- 1.402 1.521 ----- -0.408 RESID 72 (R): -1.016 ----- -0.279 0.675 0.827 -0.070 RESID 73 (L): -3.917 ----- 0.404 -1.065 1.754 -0.066 RESID 74 (T): -1.260 ----- -0.118 0.038 0.961 0.276 RESID 75 (V): 0.297 ----- -0.056 -0.699 2.696 0.626 RESID 76 (G): 0.493 ----- -0.370 -0.437 ----- -0.159 RESID 77 (E): 2.450 ----- -0.256 2.481 0.299 0.776 RESID 78 (T): -9.767 ----- 0.009 -2.292 0.981 -0.586 RESID 79 (G): 2.743 ----- -0.138 -0.666 ----- -0.027 RESID 80 (H): 5.559 ----- -0.214 0.723 4.137 1.336 RESID 81 (V): -0.437 ----- 1.221 -1.761 -0.008 0.520 RESID 82 (E): 1.866 ----- -0.098 -0.391 -2.058 0.474 RESID 83 (G): 1.304 ----- -0.523 -0.635 ----- 0.663 RESID 84 (S): -3.073 ----- -1.022 1.247 0.756 0.257 RESID 85 (V): -8.062 ----- 0.834 -1.772 2.521 0.271 RESID 86 (Y): 1.488 ----- -0.186 0.019 0.217 1.247 RESID 87 (A): -3.503 ----- 1.764 -0.004 0.628 -0.256 RESID 88 (E): 1.452 ----- 1.064 1.018 -1.659 0.324 RESID 89 (A): -0.534 ----- 1.140 0.630 -0.872 -0.653 RESID 90 (V): -2.673 ----- 1.031 0.359 0.228 0.431 RESID 91 (E): -0.982 ----- -0.261 0.419 1.253 0.326 RESID 92 (V): -3.516 ----- -1.219 0.143 0.917 0.996 RESID 93 (R): 0.427 ----- 0.935 1.270 -1.409 0.849 RESID 94 (G): 5.115 ----- -1.301 0.399 ----- -1.411 RESID 95 (R): 6.501 ----- 0.762 -0.839 0.735 0.351 RESID 96 (V): 2.567 ----- 0.718 1.258 0.414 0.554 RESID 97 (V): 4.842 ----- 1.816 1.684 0.869 0.314 RESID 98 (G): 1.280 ----- -0.242 -0.487 ----- 0.433 RESID 99 (A): 0.864 ----- 1.220 0.257 -0.786 0.318 RESID 100 (I): 3.308 ----- 0.935 1.010 0.654 0.772 RESID 101 (T): 4.995 ----- 0.764 0.193 -0.971 0.217 RESID 102 (S): -0.517 ----- 0.478 -0.260 -1.075 0.575 RESID 103 (K): 2.593 ----- 0.067 3.061 -0.767 -0.780 RESID 104 (Q): -0.440 ----- 0.196 0.285 -1.240 -0.234 RESID 105 (V): 7.550 ----- 0.842 0.644 1.468 0.672 RESID 106 (R): ----- ----- ----- 1.125 1.774 -0.254 RESID 107 (L): -0.233 ----- 1.051 -0.629 0.576 0.577 RESID 108 (Y): -2.743 ----- 1.675 0.936 -0.590 0.509 RESID 109 (G): 2.966 ----- -2.820 2.070 ----- 1.279 RESID 110 (T): -9.632 ----- 0.679 -0.449 1.886 -1.608 RESID 111 (S): -0.155 ----- 1.685 -2.154 3.953 0.006 RESID 112 (Y): 2.157 ----- 0.653 0.380 -0.916 0.356 RESID 113 (V): 2.489 ----- 1.017 1.494 -0.298 1.648 RESID 114 (D): -0.955 ----- 1.224 -1.384 -0.306 0.768 RESID 115 (G): 1.129 ----- -1.440 0.094 ----- 0.710 RESID 116 (D): -4.662 ----- 1.538 -2.139 0.149 -0.705 RESID 117 (I): -2.166 ----- 2.330 1.258 -3.591 1.178 RESID 118 (T): 10.527 ----- 0.653 1.351 -1.212 1.339 RESID 119 (H): -1.029 ----- 0.531 2.224 0.161 0.744 RESID 120 (E): 0.065 ----- 0.352 1.992 -0.289 -0.824 RESID 121 (Q): -0.938 ----- -1.572 1.366 2.261 1.151 RESID 122 (L): 1.851 ----- -2.807 -0.068 2.647 0.096 RESID 123 (A): -2.547 ----- 1.051 -2.520 0.524 -0.239 RESID 124 (M): 0.871 ----- 0.325 1.275 2.352 0.642 RESID 125 (E): 3.630 ----- -0.078 0.419 -0.141 0.491 RESID 126 (T): 2.495 ----- -0.666 1.337 0.199 ----- RESID 127 (G): 6.232 ----- 2.137 0.047 ----- ----- RESID 128 (A): 0.982 ----- 1.827 1.953 0.251 0.438 RESID 129 (F): -0.797 ----- 0.440 -0.184 -1.502 0.445 RESID 130 (F): 2.499 ----- 0.002 -2.340 -0.301 0.280 RESID 131 (Q): 1.479 ----- -0.824 -1.414 1.726 0.526 RESID 132 (G): 3.351 ----- 0.152 -0.527 ----- ----- RESID 133 (R): -0.789 ----- -1.359 -0.071 1.422 0.224 RESID 134 (S): -0.574 ----- 0.332 -0.658 -0.828 0.312 RESID 135 (L): 1.270 ----- -1.605 -0.861 2.203 0.541 RESID 136 (K): -5.749 ----- 1.650 -2.801 -0.082 -0.323 RESID 137 (F): -3.440 ----- 0.159 -0.156 0.011 -0.772 RESID 138 (Q): -5.610 ----- ----- ----- ----- 0.817 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 99 Average Difference: -0.191 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 99 Average Difference: -0.189 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 99 Average Difference: -0.139 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 83 Average Difference: -0.424 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 97 Average Difference: -0.337 +/- 0.602 ppm