For BMRB entry 19298: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.361 0.005 RESID 27 (E): C 176.230 176.230 176.583 -0.353 RESID 27 (E): CA 56.240 56.240 56.350 -0.110 RESID 27 (E): CB 30.720 30.720 30.432 0.288 RESID 28 (E): N 122.500 122.500 123.353 -0.853 RESID 28 (E): HA 4.262 4.262 4.063 0.199 RESID 28 (E): C 175.860 175.860 176.004 -0.144 RESID 28 (E): CA 56.360 56.360 57.126 -0.765 RESID 28 (E): CB 30.510 30.510 30.372 0.138 RESID 28 (E): H 8.521 8.521 8.580 -0.059 RESID 29 (E): N 123.290 123.290 123.562 -0.272 RESID 29 (E): HA 4.231 4.231 4.218 0.013 RESID 29 (E): C 176.740 176.740 175.540 1.200 RESID 29 (E): CA 56.360 56.360 56.209 0.151 RESID 29 (E): CB 30.840 30.840 28.287 2.553 RESID 29 (E): H 8.521 8.521 8.767 -0.246 RESID 30 (V): N 125.640 125.640 125.277 0.363 RESID 30 (V): HA 3.807 3.807 4.235 -0.428 RESID 30 (V): C 175.110 175.110 176.358 -1.248 RESID 30 (V): CA 65.080 65.080 62.428 2.652 RESID 30 (V): CB 31.330 31.330 31.546 -0.215 RESID 30 (V): H 8.715 8.715 7.790 0.925 RESID 31 (R): N 124.730 124.730 126.680 -1.950 RESID 31 (R): HA 4.674 4.674 4.482 0.192 RESID 31 (R): C 172.600 172.600 175.457 -2.857 RESID 31 (R): CA 54.580 54.580 56.706 -2.127 RESID 31 (R): CB 29.750 29.750 30.525 -0.775 RESID 31 (R): H 9.378 9.378 8.696 0.682 RESID 32 (T): N 115.380 115.380 115.335 0.045 RESID 32 (T): HA 5.471 5.471 5.595 -0.124 RESID 32 (T): C 173.810 173.810 173.196 0.614 RESID 32 (T): CA 61.250 61.250 61.108 0.142 RESID 32 (T): CB 71.360 71.360 72.067 -0.707 RESID 32 (T): H 7.144 7.144 7.678 -0.534 RESID 33 (L): N 124.600 124.600 125.806 -1.206 RESID 33 (L): HA 4.927 4.927 5.266 -0.339 RESID 33 (L): C 174.960 174.960 175.414 -0.454 RESID 33 (L): CA 52.890 52.890 53.498 -0.608 RESID 33 (L): CB 44.910 44.910 45.446 -0.536 RESID 33 (L): H 9.701 9.701 9.453 0.248 RESID 34 (F): N 122.600 122.600 120.478 2.122 RESID 34 (F): HA 5.089 5.089 5.162 -0.073 RESID 34 (F): C 174.530 174.530 174.080 0.450 RESID 34 (F): CA 55.740 55.740 55.033 0.707 RESID 34 (F): CB 41.410 41.410 39.449 1.961 RESID 34 (F): H 9.411 9.411 9.260 0.151 RESID 35 (V): N 127.050 127.050 127.769 -0.719 RESID 35 (V): HA 4.726 4.726 4.743 -0.017 RESID 35 (V): C 173.520 173.520 175.642 -2.122 RESID 35 (V): CA 60.650 60.650 61.290 -0.640 RESID 35 (V): CB 34.170 34.170 32.000 2.170 RESID 35 (V): H 8.878 8.878 8.545 0.333 RESID 36 (S): N 120.260 120.260 122.676 -2.416 RESID 36 (S): HA 4.876 4.876 4.875 0.001 RESID 36 (S): C 173.170 173.170 174.938 -1.768 RESID 36 (S): CA 56.700 56.700 56.537 0.163 RESID 36 (S): CB 65.440 65.440 65.634 -0.194 RESID 36 (S): H 8.964 8.964 8.996 -0.032 RESID 37 (G): N 108.690 108.690 107.717 0.973 RESID 37 (G): C 174.150 174.150 173.677 0.473 RESID 37 (G): CA 45.530 45.530 45.298 0.231 RESID 37 (G): H 8.567 8.567 8.524 0.043 RESID 38 (L): N 118.640 118.640 121.349 -2.709 RESID 38 (L): HA 3.901 3.901 4.087 -0.186 RESID 38 (L): CA 51.410 51.410 51.739 -0.329 RESID 38 (L): H 7.426 7.426 7.441 -0.015 RESID 39 (P): HA 4.550 4.550 4.258 0.292 RESID 39 (P): C 177.540 177.540 177.859 -0.319 RESID 39 (P): CA 62.130 62.130 62.851 -0.721 RESID 39 (P): CB 32.210 32.210 32.338 -0.128 RESID 40 (V): N 114.990 114.990 121.510 -6.520 RESID 40 (V): HA 3.684 3.684 3.827 -0.143 RESID 40 (V): C 175.650 175.650 175.476 0.174 RESID 40 (V): CA 64.460 64.460 64.494 -0.034 RESID 40 (V): CB 31.730 31.730 31.946 -0.216 RESID 40 (V): H 8.311 8.311 8.569 -0.258 RESID 41 (D): N 117.410 117.410 118.802 -1.392 RESID 41 (D): HA 4.684 4.684 4.765 -0.081 RESID 41 (D): C 176.140 176.140 175.279 0.861 RESID 41 (D): CA 51.800 51.800 52.615 -0.815 RESID 41 (D): CB 39.680 39.680 40.586 -0.906 RESID 41 (D): H 7.809 7.809 7.924 -0.115 RESID 42 (I): N 119.180 119.180 116.886 2.294 RESID 42 (I): HA 4.084 4.084 4.625 -0.541 RESID 42 (I): C 173.940 173.940 176.489 -2.549 RESID 42 (I): CA 60.770 60.770 60.404 0.366 RESID 42 (I): CB 38.740 38.740 38.006 0.734 RESID 42 (I): H 7.098 7.098 7.606 -0.508 RESID 43 (K): N 126.520 126.520 126.071 0.449 RESID 43 (K): HA 4.993 4.993 4.881 0.112 RESID 43 (K): CA 53.600 53.600 52.633 0.967 RESID 43 (K): H 8.963 8.963 9.412 -0.449 RESID 44 (P): HA 4.100 4.100 4.257 -0.157 RESID 44 (P): C 180.110 180.110 177.771 2.339 RESID 44 (P): CA 66.690 66.690 65.329 1.361 RESID 44 (P): CB 31.810 31.810 31.932 -0.122 RESID 45 (R): N 115.440 115.440 116.854 -1.414 RESID 45 (R): HA 4.243 4.243 4.237 0.006 RESID 45 (R): C 176.200 176.200 178.005 -1.805 RESID 45 (R): CA 58.550 58.550 58.530 0.020 RESID 45 (R): CB 30.420 30.420 29.140 1.280 RESID 45 (R): H 8.922 8.922 8.617 0.305 RESID 46 (E): N 119.720 119.720 121.070 -1.350 RESID 46 (E): HA 4.038 4.038 4.159 -0.121 RESID 46 (E): C 178.820 178.820 179.149 -0.329 RESID 46 (E): CA 60.210 60.210 59.472 0.738 RESID 46 (E): CB 30.880 30.880 29.426 1.454 RESID 46 (E): H 8.340 8.340 7.985 0.355 RESID 47 (L): N 115.570 115.570 118.482 -2.912 RESID 47 (L): HA 4.373 4.373 4.396 -0.023 RESID 47 (L): C 178.380 178.380 178.905 -0.525 RESID 47 (L): CA 57.520 57.520 57.100 0.420 RESID 47 (L): CB 41.680 41.680 41.530 0.150 RESID 47 (L): H 7.196 7.196 7.756 -0.560 RESID 48 (Y): N 119.670 119.670 121.291 -1.621 RESID 48 (Y): HA 4.209 4.209 4.261 -0.052 RESID 48 (Y): C 176.380 176.380 177.417 -1.037 RESID 48 (Y): CA 60.630 60.630 62.178 -1.548 RESID 48 (Y): CB 36.630 36.630 38.883 -2.253 RESID 48 (Y): H 6.816 6.816 7.485 -0.669 RESID 49 (L): N 118.190 118.190 118.366 -0.176 RESID 49 (L): HA 3.202 3.202 4.023 -0.821 RESID 49 (L): C 179.030 179.030 178.680 0.350 RESID 49 (L): CA 57.740 57.740 57.647 0.093 RESID 49 (L): CB 43.230 43.230 42.206 1.024 RESID 49 (L): H 8.129 8.129 8.478 -0.349 RESID 50 (L): N 117.130 117.130 119.399 -2.269 RESID 50 (L): HA 3.710 3.710 4.106 -0.396 RESID 50 (L): C 176.420 176.420 177.458 -1.038 RESID 50 (L): CA 57.290 57.290 57.599 -0.309 RESID 50 (L): CB 42.640 42.640 42.570 0.070 RESID 50 (L): H 7.543 7.543 7.850 -0.307 RESID 51 (F): N 110.420 110.420 114.229 -3.809 RESID 51 (F): HA 4.660 4.660 4.580 0.080 RESID 51 (F): C 175.110 175.110 176.761 -1.651 RESID 51 (F): CA 59.640 59.640 58.982 0.658 RESID 51 (F): CB 40.250 40.250 38.655 1.595 RESID 51 (F): H 7.439 7.439 7.765 -0.326 RESID 52 (R): N 120.680 120.680 120.323 0.357 RESID 52 (R): HA 3.743 3.743 4.283 -0.540 RESID 52 (R): CA 59.920 59.920 60.122 -0.202 RESID 52 (R): H 7.865 7.865 7.390 0.475 RESID 53 (P): HA 4.202 4.202 4.241 -0.039 RESID 53 (P): C 176.600 176.600 176.739 -0.139 RESID 53 (P): CA 64.540 64.540 63.859 0.681 RESID 53 (P): CB 30.960 30.960 31.612 -0.652 RESID 54 (F): N 117.470 117.470 119.289 -1.819 RESID 54 (F): HA 4.256 4.256 4.637 -0.381 RESID 54 (F): C 175.500 175.500 175.054 0.446 RESID 54 (F): CA 59.200 59.200 56.474 2.726 RESID 54 (F): CB 38.680 38.680 38.758 -0.078 RESID 54 (F): H 7.943 7.943 7.924 0.019 RESID 55 (K): N 126.460 126.460 125.042 1.418 RESID 55 (K): HA 4.153 4.153 4.302 -0.149 RESID 55 (K): C 177.900 177.900 176.676 1.224 RESID 55 (K): CA 58.040 58.040 57.457 0.583 RESID 55 (K): CB 32.530 32.530 31.378 1.152 RESID 55 (K): H 8.571 8.571 8.282 0.289 RESID 56 (G): N 112.780 112.780 111.788 0.992 RESID 56 (G): C 174.830 174.830 174.077 0.753 RESID 56 (G): CA 45.150 45.150 44.910 0.240 RESID 56 (G): H 9.045 9.045 8.446 0.599 RESID 57 (Y): N 121.700 121.700 123.939 -2.239 RESID 57 (Y): HA 3.076 3.076 4.024 -0.948 RESID 57 (Y): C 175.260 175.260 175.258 0.002 RESID 57 (Y): CA 59.650 59.650 58.585 1.065 RESID 57 (Y): CB 38.190 38.190 37.785 0.405 RESID 57 (Y): H 7.560 7.560 7.864 -0.304 RESID 58 (E): N 128.500 128.500 128.324 0.176 RESID 58 (E): HA 4.268 4.268 4.263 0.005 RESID 58 (E): C 175.700 175.700 175.857 -0.157 RESID 58 (E): CA 56.340 56.340 57.407 -1.067 RESID 58 (E): CB 31.730 31.730 31.270 0.460 RESID 58 (E): H 8.356 8.356 8.509 -0.153 RESID 59 (G): N 104.920 104.920 106.985 -2.065 RESID 59 (G): C 170.310 170.310 172.038 -1.728 RESID 59 (G): CA 45.530 45.530 45.267 0.263 RESID 59 (G): H 6.411 6.411 7.394 -0.983 RESID 60 (S): N 110.020 110.020 115.017 -4.997 RESID 60 (S): HA 5.468 5.468 5.276 0.192 RESID 60 (S): C 172.470 172.470 173.800 -1.330 RESID 60 (S): CA 57.170 57.170 57.044 0.126 RESID 60 (S): CB 66.610 66.610 66.230 0.380 RESID 60 (S): H 8.280 8.280 8.380 -0.100 RESID 61 (L): N 118.490 118.490 125.206 -6.716 RESID 61 (L): HA 4.743 4.743 4.714 0.029 RESID 61 (L): C 174.600 174.600 175.808 -1.208 RESID 61 (L): CA 54.680 54.680 54.015 0.665 RESID 61 (L): CB 45.380 45.380 44.296 1.084 RESID 61 (L): H 8.953 8.953 8.996 -0.043 RESID 62 (I): N 120.760 120.760 123.916 -3.156 RESID 62 (I): HA 4.917 4.917 4.676 0.241 RESID 62 (I): C 175.600 175.600 176.077 -0.477 RESID 62 (I): CA 59.490 59.490 59.011 0.478 RESID 62 (I): CB 39.920 39.920 38.517 1.403 RESID 62 (I): H 8.639 8.639 8.650 -0.011 RESID 63 (K): N 127.240 127.240 128.973 -1.733 RESID 63 (K): HA 4.702 4.702 4.712 -0.010 RESID 63 (K): C 174.700 174.700 174.598 0.102 RESID 63 (K): CA 54.550 54.550 54.199 0.351 RESID 63 (K): CB 35.490 35.490 33.697 1.793 RESID 63 (K): H 9.145 9.145 9.042 0.103 RESID 64 (L): N 124.700 124.700 127.418 -2.718 RESID 64 (L): HA 4.702 4.702 4.387 0.315 RESID 64 (L): C 177.470 177.470 176.084 1.386 RESID 64 (L): CA 54.590 54.590 55.622 -1.032 RESID 64 (L): CB 42.420 42.420 42.185 0.235 RESID 64 (L): H 8.648 8.648 8.788 -0.140 RESID 65 (T): N 116.860 116.860 122.714 -5.854 RESID 65 (T): HA 4.521 4.521 4.504 0.017 RESID 65 (T): C 174.160 174.160 174.343 -0.183 RESID 65 (T): CA 60.990 60.990 60.698 0.292 RESID 65 (T): CB 70.630 70.630 71.164 -0.534 RESID 65 (T): H 8.330 8.330 7.456 0.874 RESID 66 (A): N 127.310 127.310 126.612 0.698 RESID 66 (A): HA 4.170 4.170 4.149 0.021 RESID 66 (A): C 177.060 177.060 178.142 -1.082 RESID 66 (A): CA 53.590 53.590 54.412 -0.822 RESID 66 (A): CB 18.060 18.060 18.587 -0.527 RESID 66 (A): H 8.834 8.834 8.692 0.142 RESID 67 (R): N 113.660 113.660 115.040 -1.380 RESID 67 (R): HA 4.064 4.064 4.465 -0.401 RESID 67 (R): C 175.400 175.400 175.311 0.089 RESID 67 (R): CA 57.310 57.310 56.110 1.200 RESID 67 (R): CB 29.770 29.770 31.021 -1.251 RESID 67 (R): H 8.335 8.335 8.244 0.091 RESID 68 (Q): N 118.790 118.790 116.028 2.762 RESID 68 (Q): HA 4.815 4.815 4.582 0.233 RESID 68 (Q): CA 53.280 53.280 53.534 -0.254 RESID 68 (Q): H 7.832 7.832 7.300 0.532 RESID 69 (P): HA 4.846 4.846 4.835 0.011 RESID 69 (P): C 175.480 175.480 176.164 -0.684 RESID 69 (P): CA 62.900 62.900 62.427 0.473 RESID 69 (P): CB 32.450 32.450 32.458 -0.008 RESID 70 (V): N 117.700 117.700 118.711 -1.011 RESID 70 (V): HA 4.542 4.542 4.767 -0.225 RESID 70 (V): C 174.470 174.470 175.141 -0.671 RESID 70 (V): CA 60.040 60.040 59.429 0.611 RESID 70 (V): CB 34.920 34.920 33.166 1.754 RESID 70 (V): H 8.722 8.722 8.817 -0.095 RESID 71 (G): N 107.930 107.930 111.219 -3.289 RESID 71 (G): C 171.000 171.000 172.857 -1.857 RESID 71 (G): CA 43.990 43.990 43.647 0.343 RESID 71 (G): H 8.716 8.716 8.684 0.032 RESID 72 (F): N 119.400 119.400 126.089 -6.689 RESID 72 (F): HA 5.635 5.635 5.259 0.376 RESID 72 (F): C 175.350 175.350 175.391 -0.041 RESID 72 (F): CA 56.830 56.830 57.522 -0.692 RESID 72 (F): CB 42.110 42.110 39.394 2.716 RESID 72 (F): H 8.934 8.934 9.179 -0.245 RESID 73 (V): N 122.000 122.000 125.880 -3.880 RESID 73 (V): HA 4.563 4.563 4.473 0.090 RESID 73 (V): C 172.930 172.930 174.810 -1.880 RESID 73 (V): CA 60.760 60.760 61.664 -0.904 RESID 73 (V): CB 34.570 34.570 32.477 2.093 RESID 73 (V): H 8.934 8.934 9.177 -0.243 RESID 74 (I): N 128.000 128.000 127.230 0.770 RESID 74 (I): HA 4.867 4.867 5.281 -0.414 RESID 74 (I): C 173.700 173.700 174.059 -0.359 RESID 74 (I): CA 60.880 60.880 59.209 1.671 RESID 74 (I): CB 33.400 33.400 39.916 -6.516 RESID 74 (I): H 8.702 8.702 8.668 0.034 RESID 75 (F): N 125.200 125.200 127.367 -2.167 RESID 75 (F): HA 5.147 5.147 5.321 -0.174 RESID 75 (F): C 175.880 175.880 176.091 -0.211 RESID 75 (F): CA 56.220 56.220 56.984 -0.764 RESID 75 (F): CB 44.680 44.680 42.102 2.578 RESID 75 (F): H 8.200 8.200 9.048 -0.848 RESID 76 (D): N 119.150 119.150 121.163 -2.013 RESID 76 (D): HA 4.277 4.277 4.406 -0.129 RESID 76 (D): C 176.020 176.020 175.518 0.502 RESID 76 (D): CA 55.580 55.580 56.809 -1.229 RESID 76 (D): CB 40.520 40.520 41.741 -1.221 RESID 76 (D): H 9.400 9.400 9.049 0.351 RESID 77 (S): N 111.280 111.280 109.613 1.667 RESID 77 (S): HA 4.683 4.683 4.640 0.043 RESID 77 (S): C 173.670 173.670 173.885 -0.215 RESID 77 (S): CA 56.620 56.620 57.322 -0.702 RESID 77 (S): CB 66.470 66.470 66.285 0.185 RESID 77 (S): H 7.804 7.804 7.583 0.221 RESID 78 (R): N 125.240 125.240 124.260 0.980 RESID 78 (R): HA 4.030 4.030 4.336 -0.306 RESID 78 (R): C 177.710 177.710 177.749 -0.039 RESID 78 (R): CA 59.870 59.870 60.221 -0.351 RESID 78 (R): CB 29.800 29.800 30.457 -0.657 RESID 78 (R): H 9.348 9.348 9.126 0.222 RESID 79 (A): N 120.700 120.700 119.270 1.430 RESID 79 (A): HA 4.200 4.200 4.513 -0.313 RESID 79 (A): C 181.360 181.360 178.572 2.788 RESID 79 (A): CA 55.280 55.280 54.468 0.812 RESID 79 (A): CB 18.150 18.150 18.031 0.119 RESID 79 (A): H 8.660 8.660 8.526 0.134 RESID 80 (G): N 107.500 107.500 106.414 1.086 RESID 80 (G): C 175.710 175.710 175.604 0.106 RESID 80 (G): CA 46.790 46.790 45.409 1.381 RESID 80 (G): H 8.161 8.161 7.772 0.389 RESID 81 (A): N 124.650 124.650 125.092 -0.442 RESID 81 (A): HA 2.576 2.576 3.004 -0.428 RESID 81 (A): C 178.570 178.570 179.154 -0.584 RESID 81 (A): CA 54.220 54.220 54.643 -0.423 RESID 81 (A): CB 18.180 18.180 18.170 0.010 RESID 81 (A): H 7.298 7.298 7.945 -0.647 RESID 82 (E): N 118.890 118.890 117.255 1.635 RESID 82 (E): HA 3.731 3.731 3.849 -0.118 RESID 82 (E): C 177.800 177.800 178.572 -0.772 RESID 82 (E): CA 59.560 59.560 59.011 0.549 RESID 82 (E): CB 29.860 29.860 29.435 0.425 RESID 82 (E): H 8.930 8.930 8.684 0.246 RESID 83 (A): N 119.410 119.410 121.902 -2.492 RESID 83 (A): HA 4.117 4.117 4.250 -0.133 RESID 83 (A): C 180.810 180.810 179.325 1.485 RESID 83 (A): CA 54.890 54.890 54.267 0.623 RESID 83 (A): CB 18.150 18.150 18.185 -0.035 RESID 83 (A): H 7.572 7.572 7.208 0.364 RESID 84 (A): N 120.280 120.280 121.370 -1.090 RESID 84 (A): HA 3.140 3.140 4.296 -1.156 RESID 84 (A): C 178.010 178.010 179.356 -1.346 RESID 84 (A): CA 54.730 54.730 55.199 -0.469 RESID 84 (A): CB 18.710 18.710 18.423 0.287 RESID 84 (A): H 6.950 6.950 7.915 -0.965 RESID 85 (K): N 118.040 118.040 117.795 0.245 RESID 85 (K): HA 3.588 3.588 3.829 -0.241 RESID 85 (K): C 177.700 177.700 178.289 -0.589 RESID 85 (K): CA 59.560 59.560 59.206 0.354 RESID 85 (K): CB 32.090 32.090 31.715 0.375 RESID 85 (K): H 8.042 8.042 8.354 -0.312 RESID 86 (N): N 114.630 114.630 118.644 -4.014 RESID 86 (N): HA 4.473 4.473 4.452 0.021 RESID 86 (N): C 177.320 177.320 176.239 1.081 RESID 86 (N): CA 55.070 55.070 55.885 -0.815 RESID 86 (N): CB 37.990 37.990 38.229 -0.239 RESID 86 (N): H 8.087 8.087 7.690 0.397 RESID 87 (A): N 120.200 120.200 121.631 -1.431 RESID 87 (A): HA 4.307 4.307 4.223 0.084 RESID 87 (A): C 179.630 179.630 178.735 0.895 RESID 87 (A): CA 54.300 54.300 54.039 0.260 RESID 87 (A): CB 20.180 20.180 19.935 0.245 RESID 87 (A): H 7.557 7.557 7.533 0.024 RESID 88 (L): N 114.210 114.210 116.876 -2.666 RESID 88 (L): HA 4.413 4.413 4.441 -0.028 RESID 88 (L): C 176.580 176.580 176.390 0.190 RESID 88 (L): CA 54.410 54.410 54.276 0.134 RESID 88 (L): CB 44.330 44.330 42.266 2.064 RESID 88 (L): H 7.561 7.561 7.806 -0.245 RESID 89 (N): N 117.970 117.970 118.276 -0.306 RESID 89 (N): HA 4.256 4.256 4.513 -0.257 RESID 89 (N): C 177.700 177.700 176.404 1.296 RESID 89 (N): CA 55.990 55.990 53.213 2.777 RESID 89 (N): CB 38.570 38.570 37.698 0.872 RESID 89 (N): H 7.550 7.550 7.797 -0.247 RESID 90 (G): N 112.220 112.220 112.496 -0.276 RESID 90 (G): C 174.360 174.360 173.851 0.509 RESID 90 (G): CA 45.760 45.760 44.887 0.873 RESID 90 (G): H 8.734 8.734 9.030 -0.296 RESID 91 (I): N 115.840 115.840 121.736 -5.896 RESID 91 (I): HA 4.476 4.476 4.139 0.337 RESID 91 (I): C 175.940 175.940 174.582 1.358 RESID 91 (I): CA 60.520 60.520 60.318 0.202 RESID 91 (I): CB 39.020 39.020 39.347 -0.327 RESID 91 (I): H 7.518 7.518 7.295 0.223 RESID 92 (R): N 120.160 120.160 129.368 -9.208 RESID 92 (R): HA 4.477 4.477 4.170 0.307 RESID 92 (R): C 175.840 175.840 175.839 0.001 RESID 92 (R): CA 56.660 56.660 56.623 0.036 RESID 92 (R): CB 30.550 30.550 29.608 0.942 RESID 92 (R): H 8.461 8.461 8.846 -0.385 RESID 93 (F): N 126.780 126.780 128.351 -1.571 RESID 93 (F): HA 4.057 4.057 4.329 -0.272 RESID 93 (F): C 171.620 171.620 175.359 -3.739 RESID 93 (F): CA 61.010 61.010 59.448 1.562 RESID 93 (F): CB 40.480 40.480 40.006 0.474 RESID 93 (F): H 8.443 8.443 8.465 -0.022 RESID 94 (D): N 110.650 110.650 116.614 -5.964 RESID 94 (D): HA 4.869 4.869 4.910 -0.041 RESID 94 (D): CA 48.530 48.530 52.066 -3.536 RESID 94 (D): H 7.860 7.860 7.682 0.178 RESID 95 (P): HA 3.847 3.847 4.309 -0.462 RESID 95 (P): C 177.650 177.650 177.423 0.227 RESID 95 (P): CA 63.290 63.290 64.878 -1.588 RESID 95 (P): CB 32.090 32.090 32.281 -0.191 RESID 96 (E): N 115.270 115.270 116.124 -0.854 RESID 96 (E): HA 4.225 4.225 4.257 -0.032 RESID 96 (E): C 175.310 175.310 176.857 -1.547 RESID 96 (E): CA 56.170 56.170 57.180 -1.010 RESID 96 (E): CB 30.000 30.000 29.197 0.803 RESID 96 (E): H 7.944 7.944 8.728 -0.784 RESID 97 (N): N 121.610 121.610 118.931 2.679 RESID 97 (N): HA 5.202 5.202 5.080 0.122 RESID 97 (N): CA 49.860 49.860 49.998 -0.138 RESID 97 (N): H 8.190 8.190 7.644 0.546 RESID 98 (P): HA 4.169 4.169 4.411 -0.242 RESID 98 (P): C 176.940 176.940 175.823 1.117 RESID 98 (P): CA 63.290 63.290 63.381 -0.091 RESID 98 (P): CB 32.210 32.210 31.635 0.575 RESID 99 (Q): N 120.230 120.230 120.091 0.139 RESID 99 (Q): HA 4.183 4.183 4.365 -0.182 RESID 99 (Q): C 176.660 176.660 175.192 1.468 RESID 99 (Q): CA 57.080 57.080 55.264 1.816 RESID 99 (Q): CB 28.990 28.990 29.414 -0.424 RESID 99 (Q): H 8.174 8.174 7.554 0.620 RESID 100 (T): N 117.080 117.080 117.147 -0.067 RESID 100 (T): HA 4.784 4.784 4.716 0.068 RESID 100 (T): C 174.540 174.540 173.415 1.125 RESID 100 (T): CA 59.870 59.870 60.007 -0.137 RESID 100 (T): CB 71.920 71.920 70.903 1.016 RESID 100 (T): H 8.241 8.241 8.443 -0.202 RESID 101 (L): N 120.720 120.720 126.144 -5.424 RESID 101 (L): HA 4.639 4.639 5.029 -0.391 RESID 101 (L): C 177.930 177.930 174.998 2.932 RESID 101 (L): CA 54.660 54.660 54.251 0.409 RESID 101 (L): CB 44.480 44.480 44.697 -0.217 RESID 101 (L): H 8.809 8.809 9.276 -0.467 RESID 102 (R): N 124.040 124.040 126.199 -2.159 RESID 102 (R): HA 4.971 4.971 4.661 0.310 RESID 102 (R): C 174.500 174.500 173.338 1.162 RESID 102 (R): CA 54.710 54.710 54.836 -0.126 RESID 102 (R): CB 32.000 32.000 33.463 -1.463 RESID 102 (R): H 8.327 8.327 9.096 -0.769 RESID 103 (L): N 125.780 125.780 128.281 -2.501 RESID 103 (L): HA 5.370 5.370 4.726 0.644 RESID 103 (L): C 174.660 174.660 175.662 -1.002 RESID 103 (L): CA 54.660 54.660 54.128 0.532 RESID 103 (L): CB 44.780 44.780 43.058 1.722 RESID 103 (L): H 8.825 8.825 8.561 0.264 RESID 104 (E): N 119.100 119.100 120.644 -1.544 RESID 104 (E): HA 4.509 4.509 4.399 0.110 RESID 104 (E): C 175.110 175.110 175.354 -0.244 RESID 104 (E): CA 53.440 53.440 53.401 0.039 RESID 104 (E): CB 34.020 34.020 33.507 0.513 RESID 104 (E): H 8.348 8.348 7.975 0.373 RESID 105 (F): N 121.070 121.070 119.990 1.080 RESID 105 (F): HA 4.611 4.611 4.487 0.124 RESID 105 (F): C 177.060 177.060 176.808 0.252 RESID 105 (F): CA 61.190 61.190 59.491 1.699 RESID 105 (F): CB 39.180 39.180 39.696 -0.515 RESID 105 (F): H 9.227 9.227 8.725 0.502 RESID 106 (A): N 124.890 124.890 127.903 -3.013 RESID 106 (A): HA 4.425 4.425 4.797 -0.372 RESID 106 (A): C 175.860 175.860 176.715 -0.855 RESID 106 (A): CA 51.280 51.280 52.044 -0.764 RESID 106 (A): CB 19.750 19.750 20.257 -0.507 RESID 106 (A): H 9.567 9.567 8.785 0.782 RESID 107 (K): N 117.510 117.510 119.956 -2.446 RESID 107 (K): HA 4.172 4.172 4.185 -0.013 RESID 107 (K): C 176.060 176.060 175.615 0.445 RESID 107 (K): CA 57.150 57.150 57.204 -0.054 RESID 107 (K): CB 32.500 32.500 32.517 -0.017 RESID 107 (K): H 8.581 8.581 8.538 0.043 RESID 108 (A): N 118.700 118.700 121.278 -2.578 RESID 108 (A): HA 4.374 4.374 4.514 -0.140 RESID 108 (A): C 176.650 176.650 175.769 0.881 RESID 108 (A): CA 50.870 50.870 51.483 -0.613 RESID 108 (A): CB 21.520 21.520 21.165 0.355 RESID 108 (A): H 7.731 7.731 7.451 0.280 RESID 109 (N): N 116.530 116.530 121.127 -4.597 RESID 109 (N): HA 4.973 4.973 4.663 0.310 RESID 109 (N): C 175.940 175.940 174.752 1.188 RESID 109 (N): CA 53.130 53.130 53.399 -0.269 RESID 109 (N): CB 38.670 38.670 38.527 0.143 RESID 109 (N): H 8.936 8.936 8.507 0.429 RESID 110 (T): N 116.260 116.260 118.881 -2.621 RESID 110 (T): HA 4.153 4.153 4.335 -0.182 RESID 110 (T): C 173.240 173.240 174.585 -1.345 RESID 110 (T): CA 61.990 61.990 61.231 0.759 RESID 110 (T): CB 69.830 69.830 69.663 0.167 RESID 110 (T): H 7.437 7.437 8.567 -1.130 RESID 111 (K): N 124.500 124.500 130.485 -5.985 RESID 111 (K): HA 4.247 4.247 4.373 -0.126 RESID 111 (K): C 176.140 176.140 175.575 0.565 RESID 111 (K): CA 55.930 55.930 55.997 -0.067 RESID 111 (K): CB 32.700 32.700 31.301 1.399 RESID 111 (K): H 8.248 8.248 8.824 -0.576 RESID 112 (M): N 122.000 122.000 122.572 -0.572 RESID 112 (M): HA 4.408 4.408 4.268 0.140 RESID 112 (M): C 175.550 175.550 175.523 0.027 RESID 112 (M): CA 54.780 54.780 56.507 -1.727 RESID 112 (M): CB 33.280 33.280 33.104 0.176 RESID 112 (M): H 8.290 8.290 7.972 0.318 RESID 113 (A): N 125.150 125.150 121.836 3.314 RESID 113 (A): HA 4.256 4.256 4.419 -0.163 RESID 113 (A): C 177.580 177.580 176.326 1.254 RESID 113 (A): CA 52.470 52.470 50.976 1.494 RESID 113 (A): CB 19.140 19.140 19.188 -0.048 RESID 113 (A): H 8.213 8.213 8.017 0.196 RESID 114 (K): N 120.740 120.740 124.553 -3.813 RESID 114 (K): HA 4.256 4.256 4.179 0.077 RESID 114 (K): C 176.790 176.790 175.978 0.812 RESID 114 (K): CA 56.340 56.340 56.004 0.336 RESID 114 (K): CB 32.870 32.870 32.426 0.444 RESID 114 (K): H 8.261 8.261 8.538 -0.277 RESID 115 (S): N 116.780 116.780 121.463 -4.683 RESID 115 (S): HA 4.393 4.393 4.328 0.065 RESID 115 (S): C 174.710 174.710 173.828 0.882 RESID 115 (S): CA 58.410 58.410 59.107 -0.697 RESID 115 (S): CB 63.870 63.870 63.036 0.834 RESID 115 (S): H 8.268 8.268 8.652 -0.384 RESID 116 (K): N 123.210 123.210 124.712 -1.502 RESID 116 (K): HA 4.291 4.291 4.465 -0.174 RESID 116 (K): C 176.400 176.400 175.468 0.932 RESID 116 (K): CA 56.330 56.330 56.069 0.261 RESID 116 (K): CB 32.710 32.710 33.103 -0.393 RESID 116 (K): H 8.346 8.346 7.984 0.362 RESID 117 (L): N 122.470 122.470 121.917 0.553 RESID 117 (L): HA 4.276 4.276 4.675 -0.399 RESID 117 (L): C 177.080 177.080 176.349 0.731 RESID 117 (L): CA 55.050 55.050 55.300 -0.251 RESID 117 (L): CB 42.210 42.210 42.367 -0.158 RESID 117 (L): H 8.093 8.093 8.458 -0.365 N HA C CA CB H RESID 28 (E): -0.853 0.199 -0.144 -0.765 0.138 -0.059 RESID 29 (E): -0.272 0.013 1.200 0.151 2.553 -0.246 RESID 30 (V): 0.363 -0.428 -1.248 2.652 -0.215 0.925 RESID 31 (R): -1.950 0.192 -2.857 -2.127 -0.775 0.682 RESID 32 (T): 0.045 -0.124 0.614 0.142 -0.707 -0.534 RESID 33 (L): -1.206 -0.339 -0.454 -0.608 -0.536 0.248 RESID 34 (F): 2.122 -0.073 0.450 0.707 1.961 0.151 RESID 35 (V): -0.719 -0.017 -2.122 -0.640 2.170 0.333 RESID 36 (S): -2.416 0.001 -1.768 0.163 -0.194 -0.032 RESID 37 (G): 0.973 ----- 0.473 0.231 ----- 0.043 RESID 38 (L): -2.709 -0.186 ----- -0.329 ----- -0.015 RESID 39 (P): ----- 0.292 -0.319 -0.721 -0.128 ----- RESID 40 (V): -6.520 -0.143 0.174 -0.034 -0.216 -0.258 RESID 41 (D): -1.392 -0.081 0.861 -0.815 -0.906 -0.115 RESID 42 (I): 2.294 -0.541 -2.549 0.366 0.734 -0.508 RESID 43 (K): 0.449 0.112 ----- 0.967 ----- -0.449 RESID 44 (P): ----- -0.157 2.339 1.361 -0.122 ----- RESID 45 (R): -1.414 0.006 -1.805 0.020 1.280 0.305 RESID 46 (E): -1.350 -0.121 -0.329 0.738 1.454 0.355 RESID 47 (L): -2.912 -0.023 -0.525 0.420 0.150 -0.560 RESID 48 (Y): -1.621 -0.052 -1.037 -1.548 -2.253 -0.669 RESID 49 (L): -0.176 -0.821 0.350 0.093 1.024 -0.349 RESID 50 (L): -2.269 -0.396 -1.038 -0.309 0.070 -0.307 RESID 51 (F): -3.809 0.080 -1.651 0.658 1.595 -0.326 RESID 52 (R): 0.357 -0.540 ----- -0.202 ----- 0.475 RESID 53 (P): ----- -0.039 -0.139 0.681 -0.652 ----- RESID 54 (F): -1.819 -0.381 0.446 2.726 -0.078 0.019 RESID 55 (K): 1.418 -0.149 1.224 0.583 1.152 0.289 RESID 56 (G): 0.992 ----- 0.753 0.240 ----- 0.599 RESID 57 (Y): -2.239 -0.948 0.002 1.065 0.405 -0.304 RESID 58 (E): 0.176 0.005 -0.157 -1.067 0.460 -0.153 RESID 59 (G): -2.065 ----- -1.728 0.263 ----- -0.983 RESID 60 (S): -4.997 0.192 -1.330 0.126 0.380 -0.100 RESID 61 (L): -6.716 0.029 -1.208 0.665 1.084 -0.043 RESID 62 (I): -3.156 0.241 -0.477 0.478 1.403 -0.011 RESID 63 (K): -1.733 -0.010 0.102 0.351 1.793 0.103 RESID 64 (L): -2.718 0.315 1.386 -1.032 0.235 -0.140 RESID 65 (T): -5.854 0.017 -0.183 0.292 -0.534 0.874 RESID 66 (A): 0.698 0.021 -1.082 -0.822 -0.527 0.142 RESID 67 (R): -1.380 -0.401 0.089 1.200 -1.251 0.091 RESID 68 (Q): 2.762 0.233 ----- -0.254 ----- 0.532 RESID 69 (P): ----- 0.011 -0.684 0.473 -0.008 ----- RESID 70 (V): -1.011 -0.225 -0.671 0.611 1.754 -0.095 RESID 71 (G): -3.289 ----- -1.857 0.343 ----- 0.032 RESID 72 (F): -6.689 0.376 -0.041 -0.692 2.716 -0.245 RESID 73 (V): -3.880 0.090 -1.880 -0.904 2.093 -0.243 RESID 74 (I): 0.770 -0.414 -0.359 1.671 -6.516 0.034 RESID 75 (F): -2.167 -0.174 -0.211 -0.764 2.578 -0.848 RESID 76 (D): -2.013 -0.129 0.502 -1.229 -1.221 0.351 RESID 77 (S): 1.667 0.043 -0.215 -0.702 0.185 0.221 RESID 78 (R): 0.980 -0.306 -0.039 -0.351 -0.657 0.222 RESID 79 (A): 1.430 -0.313 2.788 0.812 0.119 0.134 RESID 80 (G): 1.086 ----- 0.106 1.381 ----- 0.389 RESID 81 (A): -0.442 -0.428 -0.584 -0.423 0.010 -0.647 RESID 82 (E): 1.635 -0.118 -0.772 0.549 0.425 0.246 RESID 83 (A): -2.492 -0.133 1.485 0.623 -0.035 0.364 RESID 84 (A): -1.090 -1.156 -1.346 -0.469 0.287 -0.965 RESID 85 (K): 0.245 -0.241 -0.589 0.354 0.375 -0.312 RESID 86 (N): -4.014 0.021 1.081 -0.815 -0.239 0.397 RESID 87 (A): -1.431 0.084 0.895 0.260 0.245 0.024 RESID 88 (L): -2.666 -0.028 0.190 0.134 2.064 -0.245 RESID 89 (N): -0.306 -0.257 1.296 2.777 0.872 -0.247 RESID 90 (G): -0.276 ----- 0.509 0.873 ----- -0.296 RESID 91 (I): -5.896 0.337 1.358 0.202 -0.327 0.223 RESID 92 (R): -9.208 0.307 0.001 0.036 0.942 -0.385 RESID 93 (F): -1.571 -0.272 -3.739 1.562 0.474 -0.022 RESID 94 (D): -5.964 -0.041 ----- -3.536 ----- 0.178 RESID 95 (P): ----- -0.462 0.227 -1.588 -0.191 ----- RESID 96 (E): -0.854 -0.032 -1.547 -1.010 0.803 -0.784 RESID 97 (N): 2.679 0.122 ----- -0.138 ----- 0.546 RESID 98 (P): ----- -0.242 1.117 -0.091 0.575 ----- RESID 99 (Q): 0.139 -0.182 1.468 1.816 -0.424 0.620 RESID 100 (T): -0.067 0.068 1.125 -0.137 1.016 -0.202 RESID 101 (L): -5.424 -0.391 2.932 0.409 -0.217 -0.467 RESID 102 (R): -2.159 0.310 1.162 -0.126 -1.463 -0.769 RESID 103 (L): -2.501 0.644 -1.002 0.532 1.722 0.264 RESID 104 (E): -1.544 0.110 -0.244 0.039 0.513 0.373 RESID 105 (F): 1.080 0.124 0.252 1.699 -0.515 0.502 RESID 106 (A): -3.013 -0.372 -0.855 -0.764 -0.507 0.782 RESID 107 (K): -2.446 -0.013 0.445 -0.054 -0.017 0.043 RESID 108 (A): -2.578 -0.140 0.881 -0.613 0.355 0.280 RESID 109 (N): -4.597 0.310 1.188 -0.269 0.143 0.429 RESID 110 (T): -2.621 -0.182 -1.345 0.759 0.167 -1.130 RESID 111 (K): -5.985 -0.126 0.565 -0.067 1.399 -0.576 RESID 112 (M): -0.572 0.140 0.027 -1.727 0.176 0.318 RESID 113 (A): 3.314 -0.163 1.254 1.494 -0.048 0.196 RESID 114 (K): -3.813 0.077 0.812 0.336 0.444 -0.277 RESID 115 (S): -4.683 0.065 0.882 -0.697 0.834 -0.384 RESID 116 (K): -1.502 -0.174 0.932 0.261 -0.393 0.362 RESID 117 (L): 0.553 -0.399 0.731 -0.251 -0.158 -0.365 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 84 Average Difference: 1.605 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 97 Average Difference: 0.071 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 85 Average Difference: 0.068 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 91 Average Difference: -0.094 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 79 Average Difference: -0.273 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 84 Average Difference: 0.023 +/- 0.435 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.340 0.026 RESID 27 (E): C 176.230 176.230 175.542 0.688 RESID 27 (E): CA 56.240 56.240 57.066 -0.826 RESID 27 (E): CB 30.720 30.720 28.649 2.071 RESID 28 (E): N 122.500 122.500 119.769 2.731 RESID 28 (E): HA 4.262 4.262 4.342 -0.080 RESID 28 (E): C 175.860 175.860 175.249 0.611 RESID 28 (E): CA 56.360 56.360 56.382 -0.022 RESID 28 (E): CB 30.510 30.510 30.604 -0.094 RESID 28 (E): H 8.521 8.521 8.176 0.345 RESID 29 (E): N 123.290 123.290 121.403 1.887 RESID 29 (E): HA 4.231 4.231 4.281 -0.050 RESID 29 (E): C 176.740 176.740 175.839 0.901 RESID 29 (E): CA 56.360 56.360 55.958 0.402 RESID 29 (E): CB 30.840 30.840 29.508 1.333 RESID 29 (E): H 8.521 8.521 8.035 0.486 RESID 30 (V): N 125.640 125.640 125.428 0.212 RESID 30 (V): HA 3.807 3.807 4.112 -0.305 RESID 30 (V): C 175.110 175.110 175.730 -0.620 RESID 30 (V): CA 65.080 65.080 62.853 2.227 RESID 30 (V): CB 31.330 31.330 30.559 0.771 RESID 30 (V): H 8.715 8.715 8.346 0.369 RESID 31 (R): N 124.730 124.730 124.119 0.611 RESID 31 (R): HA 4.674 4.674 4.861 -0.187 RESID 31 (R): C 172.600 172.600 175.920 -3.320 RESID 31 (R): CA 54.580 54.580 55.680 -1.100 RESID 31 (R): CB 29.750 29.750 31.986 -2.236 RESID 31 (R): H 9.378 9.378 9.462 -0.084 RESID 32 (T): N 115.380 115.380 119.203 -3.823 RESID 32 (T): HA 5.471 5.471 5.487 -0.016 RESID 32 (T): C 173.810 173.810 173.386 0.424 RESID 32 (T): CA 61.250 61.250 62.412 -1.162 RESID 32 (T): CB 71.360 71.360 70.498 0.862 RESID 32 (T): H 7.144 7.144 8.278 -1.134 RESID 33 (L): N 124.600 124.600 127.579 -2.979 RESID 33 (L): HA 4.927 4.927 5.176 -0.249 RESID 33 (L): C 174.960 174.960 175.773 -0.813 RESID 33 (L): CA 52.890 52.890 53.625 -0.735 RESID 33 (L): CB 44.910 44.910 44.297 0.613 RESID 33 (L): H 9.701 9.701 9.363 0.338 RESID 34 (F): N 122.600 122.600 122.031 0.569 RESID 34 (F): HA 5.089 5.089 5.156 -0.067 RESID 34 (F): C 174.530 174.530 174.105 0.425 RESID 34 (F): CA 55.740 55.740 55.005 0.735 RESID 34 (F): CB 41.410 41.410 39.592 1.818 RESID 34 (F): H 9.411 9.411 9.293 0.118 RESID 35 (V): N 127.050 127.050 127.535 -0.485 RESID 35 (V): HA 4.726 4.726 4.388 0.338 RESID 35 (V): C 173.520 173.520 175.571 -2.051 RESID 35 (V): CA 60.650 60.650 61.709 -1.059 RESID 35 (V): CB 34.170 34.170 31.431 2.739 RESID 35 (V): H 8.878 8.878 8.663 0.215 RESID 36 (S): N 120.260 120.260 122.140 -1.880 RESID 36 (S): HA 4.876 4.876 4.836 0.040 RESID 36 (S): C 173.170 173.170 175.107 -1.937 RESID 36 (S): CA 56.700 56.700 56.020 0.680 RESID 36 (S): CB 65.440 65.440 65.516 -0.076 RESID 36 (S): H 8.964 8.964 8.335 0.629 RESID 37 (G): N 108.690 108.690 107.191 1.499 RESID 37 (G): C 174.150 174.150 173.699 0.451 RESID 37 (G): CA 45.530 45.530 45.179 0.351 RESID 37 (G): H 8.567 8.567 8.693 -0.126 RESID 38 (L): N 118.640 118.640 121.247 -2.607 RESID 38 (L): HA 3.901 3.901 3.973 -0.072 RESID 38 (L): CA 51.410 51.410 52.094 -0.684 RESID 38 (L): H 7.426 7.426 7.626 -0.200 RESID 39 (P): HA 4.550 4.550 4.431 0.119 RESID 39 (P): C 177.540 177.540 176.896 0.644 RESID 39 (P): CA 62.130 62.130 61.859 0.271 RESID 39 (P): CB 32.210 32.210 32.712 -0.502 RESID 40 (V): N 114.990 114.990 118.235 -3.245 RESID 40 (V): HA 3.684 3.684 4.063 -0.379 RESID 40 (V): C 175.650 175.650 175.716 -0.066 RESID 40 (V): CA 64.460 64.460 63.577 0.883 RESID 40 (V): CB 31.730 31.730 31.603 0.127 RESID 40 (V): H 8.311 8.311 8.275 0.036 RESID 41 (D): N 117.410 117.410 118.235 -0.825 RESID 41 (D): HA 4.684 4.684 4.717 -0.033 RESID 41 (D): C 176.140 176.140 175.030 1.110 RESID 41 (D): CA 51.800 51.800 52.984 -1.184 RESID 41 (D): CB 39.680 39.680 40.859 -1.179 RESID 41 (D): H 7.809 7.809 7.973 -0.164 RESID 42 (I): N 119.180 119.180 122.140 -2.960 RESID 42 (I): HA 4.084 4.084 4.275 -0.191 RESID 42 (I): C 173.940 173.940 175.765 -1.825 RESID 42 (I): CA 60.770 60.770 61.502 -0.732 RESID 42 (I): CB 38.740 38.740 37.601 1.139 RESID 42 (I): H 7.098 7.098 7.441 -0.343 RESID 43 (K): N 126.520 126.520 130.693 -4.173 RESID 43 (K): HA 4.993 4.993 4.850 0.143 RESID 43 (K): CA 53.600 53.600 53.038 0.562 RESID 43 (K): H 8.963 8.963 9.380 -0.417 RESID 44 (P): HA 4.100 4.100 4.230 -0.130 RESID 44 (P): C 180.110 180.110 178.159 1.951 RESID 44 (P): CA 66.690 66.690 65.543 1.147 RESID 44 (P): CB 31.810 31.810 31.905 -0.095 RESID 45 (R): N 115.440 115.440 117.517 -2.077 RESID 45 (R): HA 4.243 4.243 4.143 0.100 RESID 45 (R): C 176.200 176.200 178.394 -2.194 RESID 45 (R): CA 58.550 58.550 59.162 -0.612 RESID 45 (R): CB 30.420 30.420 29.229 1.191 RESID 45 (R): H 8.922 8.922 8.724 0.198 RESID 46 (E): N 119.720 119.720 120.602 -0.882 RESID 46 (E): HA 4.038 4.038 4.178 -0.140 RESID 46 (E): C 178.820 178.820 179.339 -0.519 RESID 46 (E): CA 60.210 60.210 59.384 0.826 RESID 46 (E): CB 30.880 30.880 29.419 1.461 RESID 46 (E): H 8.340 8.340 8.328 0.012 RESID 47 (L): N 115.570 115.570 119.957 -4.387 RESID 47 (L): HA 4.373 4.373 4.214 0.159 RESID 47 (L): C 178.380 178.380 178.919 -0.539 RESID 47 (L): CA 57.520 57.520 57.645 -0.125 RESID 47 (L): CB 41.680 41.680 41.680 -0.000 RESID 47 (L): H 7.196 7.196 7.615 -0.419 RESID 48 (Y): N 119.670 119.670 120.791 -1.121 RESID 48 (Y): HA 4.209 4.209 4.059 0.150 RESID 48 (Y): C 176.380 176.380 177.576 -1.196 RESID 48 (Y): CA 60.630 60.630 62.124 -1.494 RESID 48 (Y): CB 36.630 36.630 38.479 -1.849 RESID 48 (Y): H 6.816 6.816 7.971 -1.155 RESID 49 (L): N 118.190 118.190 117.235 0.955 RESID 49 (L): HA 3.202 3.202 3.778 -0.576 RESID 49 (L): C 179.030 179.030 178.374 0.656 RESID 49 (L): CA 57.740 57.740 57.233 0.506 RESID 49 (L): CB 43.230 43.230 41.995 1.235 RESID 49 (L): H 8.129 8.129 8.187 -0.058 RESID 50 (L): N 117.130 117.130 118.211 -1.081 RESID 50 (L): HA 3.710 3.710 4.027 -0.317 RESID 50 (L): C 176.420 176.420 177.777 -1.357 RESID 50 (L): CA 57.290 57.290 57.210 0.080 RESID 50 (L): CB 42.640 42.640 42.393 0.247 RESID 50 (L): H 7.543 7.543 7.546 -0.003 RESID 51 (F): N 110.420 110.420 114.217 -3.797 RESID 51 (F): HA 4.660 4.660 4.440 0.220 RESID 51 (F): C 175.110 175.110 176.836 -1.726 RESID 51 (F): CA 59.640 59.640 59.454 0.186 RESID 51 (F): CB 40.250 40.250 38.213 2.037 RESID 51 (F): H 7.439 7.439 7.959 -0.520 RESID 52 (R): N 120.680 120.680 120.007 0.673 RESID 52 (R): HA 3.743 3.743 4.150 -0.407 RESID 52 (R): CA 59.920 59.920 59.882 0.038 RESID 52 (R): H 7.865 7.865 7.484 0.381 RESID 53 (P): HA 4.202 4.202 4.292 -0.090 RESID 53 (P): C 176.600 176.600 176.551 0.049 RESID 53 (P): CA 64.540 64.540 63.816 0.724 RESID 53 (P): CB 30.960 30.960 31.704 -0.744 RESID 54 (F): N 117.470 117.470 120.783 -3.313 RESID 54 (F): HA 4.256 4.256 4.657 -0.401 RESID 54 (F): C 175.500 175.500 174.867 0.633 RESID 54 (F): CA 59.200 59.200 56.355 2.845 RESID 54 (F): CB 38.680 38.680 38.362 0.318 RESID 54 (F): H 7.943 7.943 7.512 0.431 RESID 55 (K): N 126.460 126.460 124.023 2.437 RESID 55 (K): HA 4.153 4.153 4.388 -0.235 RESID 55 (K): C 177.900 177.900 176.817 1.083 RESID 55 (K): CA 58.040 58.040 57.032 1.008 RESID 55 (K): CB 32.530 32.530 31.200 1.330 RESID 55 (K): H 8.571 8.571 7.907 0.664 RESID 56 (G): N 112.780 112.780 111.372 1.408 RESID 56 (G): C 174.830 174.830 174.022 0.808 RESID 56 (G): CA 45.150 45.150 44.963 0.187 RESID 56 (G): H 9.045 9.045 8.439 0.606 RESID 57 (Y): N 121.700 121.700 123.943 -2.243 RESID 57 (Y): HA 3.076 3.076 3.660 -0.584 RESID 57 (Y): C 175.260 175.260 175.349 -0.089 RESID 57 (Y): CA 59.650 59.650 58.801 0.849 RESID 57 (Y): CB 38.190 38.190 37.884 0.306 RESID 57 (Y): H 7.560 7.560 7.965 -0.405 RESID 58 (E): N 128.500 128.500 128.207 0.293 RESID 58 (E): HA 4.268 4.268 4.240 0.028 RESID 58 (E): C 175.700 175.700 175.825 -0.125 RESID 58 (E): CA 56.340 56.340 57.418 -1.078 RESID 58 (E): CB 31.730 31.730 31.074 0.656 RESID 58 (E): H 8.356 8.356 8.455 -0.099 RESID 59 (G): N 104.920 104.920 106.966 -2.046 RESID 59 (G): C 170.310 170.310 171.988 -1.678 RESID 59 (G): CA 45.530 45.530 45.015 0.515 RESID 59 (G): H 6.411 6.411 7.461 -1.050 RESID 60 (S): N 110.020 110.020 115.647 -5.627 RESID 60 (S): HA 5.468 5.468 5.254 0.214 RESID 60 (S): C 172.470 172.470 173.491 -1.021 RESID 60 (S): CA 57.170 57.170 56.810 0.360 RESID 60 (S): CB 66.610 66.610 66.218 0.392 RESID 60 (S): H 8.280 8.280 8.380 -0.100 RESID 61 (L): N 118.490 118.490 126.377 -7.887 RESID 61 (L): HA 4.743 4.743 4.832 -0.089 RESID 61 (L): C 174.600 174.600 174.621 -0.021 RESID 61 (L): CA 54.680 54.680 53.516 1.164 RESID 61 (L): CB 45.380 45.380 44.145 1.235 RESID 61 (L): H 8.953 8.953 9.073 -0.120 RESID 62 (I): N 120.760 120.760 127.352 -6.592 RESID 62 (I): HA 4.917 4.917 4.859 0.058 RESID 62 (I): C 175.600 175.600 175.576 0.024 RESID 62 (I): CA 59.490 59.490 60.581 -1.091 RESID 62 (I): CB 39.920 39.920 39.090 0.830 RESID 62 (I): H 8.639 8.639 8.534 0.105 RESID 63 (K): N 127.240 127.240 128.163 -0.923 RESID 63 (K): HA 4.702 4.702 4.717 -0.015 RESID 63 (K): C 174.700 174.700 174.388 0.312 RESID 63 (K): CA 54.550 54.550 53.868 0.682 RESID 63 (K): CB 35.490 35.490 35.519 -0.029 RESID 63 (K): H 9.145 9.145 9.048 0.097 RESID 64 (L): N 124.700 124.700 127.998 -3.298 RESID 64 (L): HA 4.702 4.702 4.493 0.209 RESID 64 (L): C 177.470 177.470 176.100 1.370 RESID 64 (L): CA 54.590 54.590 55.099 -0.509 RESID 64 (L): CB 42.420 42.420 41.140 1.280 RESID 64 (L): H 8.648 8.648 8.762 -0.114 RESID 65 (T): N 116.860 116.860 123.140 -6.280 RESID 65 (T): HA 4.521 4.521 4.466 0.055 RESID 65 (T): C 174.160 174.160 174.232 -0.072 RESID 65 (T): CA 60.990 60.990 61.094 -0.104 RESID 65 (T): CB 70.630 70.630 70.849 -0.219 RESID 65 (T): H 8.330 8.330 7.700 0.630 RESID 66 (A): N 127.310 127.310 124.648 2.662 RESID 66 (A): HA 4.170 4.170 4.122 0.048 RESID 66 (A): C 177.060 177.060 178.922 -1.862 RESID 66 (A): CA 53.590 53.590 54.436 -0.846 RESID 66 (A): CB 18.060 18.060 18.656 -0.596 RESID 66 (A): H 8.834 8.834 8.657 0.177 RESID 67 (R): N 113.660 113.660 118.247 -4.587 RESID 67 (R): HA 4.064 4.064 4.277 -0.213 RESID 67 (R): C 175.400 175.400 175.042 0.358 RESID 67 (R): CA 57.310 57.310 56.696 0.615 RESID 67 (R): CB 29.770 29.770 30.716 -0.946 RESID 67 (R): H 8.335 8.335 8.412 -0.077 RESID 68 (Q): N 118.790 118.790 115.121 3.669 RESID 68 (Q): HA 4.815 4.815 4.756 0.059 RESID 68 (Q): CA 53.280 53.280 52.603 0.677 RESID 68 (Q): H 7.832 7.832 7.818 0.014 RESID 69 (P): HA 4.846 4.846 4.672 0.174 RESID 69 (P): C 175.480 175.480 176.933 -1.453 RESID 69 (P): CA 62.900 62.900 62.978 -0.078 RESID 69 (P): CB 32.450 32.450 30.938 1.512 RESID 70 (V): N 117.700 117.700 120.738 -3.038 RESID 70 (V): HA 4.542 4.542 4.243 0.299 RESID 70 (V): C 174.470 174.470 175.129 -0.659 RESID 70 (V): CA 60.040 60.040 60.315 -0.275 RESID 70 (V): CB 34.920 34.920 33.267 1.653 RESID 70 (V): H 8.722 8.722 8.615 0.107 RESID 71 (G): N 107.930 107.930 107.856 0.074 RESID 71 (G): C 171.000 171.000 172.649 -1.649 RESID 71 (G): CA 43.990 43.990 43.984 0.006 RESID 71 (G): H 8.716 8.716 8.234 0.482 RESID 72 (F): N 119.400 119.400 125.880 -6.480 RESID 72 (F): HA 5.635 5.635 5.106 0.529 RESID 72 (F): C 175.350 175.350 175.459 -0.109 RESID 72 (F): CA 56.830 56.830 57.605 -0.775 RESID 72 (F): CB 42.110 42.110 39.645 2.465 RESID 72 (F): H 8.934 8.934 9.335 -0.401 RESID 73 (V): N 122.000 122.000 125.614 -3.614 RESID 73 (V): HA 4.563 4.563 4.538 0.025 RESID 73 (V): C 172.930 172.930 174.719 -1.789 RESID 73 (V): CA 60.760 60.760 61.363 -0.603 RESID 73 (V): CB 34.570 34.570 32.856 1.714 RESID 73 (V): H 8.934 8.934 9.304 -0.370 RESID 74 (I): N 128.000 128.000 127.586 0.414 RESID 74 (I): HA 4.867 4.867 4.920 -0.053 RESID 74 (I): C 173.700 173.700 174.125 -0.425 RESID 74 (I): CA 60.880 60.880 59.365 1.515 RESID 74 (I): CB 33.400 33.400 39.978 -6.578 RESID 74 (I): H 8.702 8.702 8.681 0.021 RESID 75 (F): N 125.200 125.200 127.517 -2.317 RESID 75 (F): HA 5.147 5.147 5.062 0.085 RESID 75 (F): C 175.880 175.880 176.072 -0.192 RESID 75 (F): CA 56.220 56.220 57.464 -1.244 RESID 75 (F): CB 44.680 44.680 41.418 3.262 RESID 75 (F): H 8.200 8.200 9.133 -0.933 RESID 76 (D): N 119.150 119.150 120.348 -1.198 RESID 76 (D): HA 4.277 4.277 4.414 -0.137 RESID 76 (D): C 176.020 176.020 175.645 0.375 RESID 76 (D): CA 55.580 55.580 57.402 -1.822 RESID 76 (D): CB 40.520 40.520 41.870 -1.351 RESID 76 (D): H 9.400 9.400 9.099 0.301 RESID 77 (S): N 111.280 111.280 108.879 2.401 RESID 77 (S): HA 4.683 4.683 4.791 -0.108 RESID 77 (S): C 173.670 173.670 174.551 -0.881 RESID 77 (S): CA 56.620 56.620 57.252 -0.631 RESID 77 (S): CB 66.470 66.470 67.089 -0.619 RESID 77 (S): H 7.804 7.804 7.668 0.136 RESID 78 (R): N 125.240 125.240 121.327 3.913 RESID 78 (R): HA 4.030 4.030 4.520 -0.490 RESID 78 (R): C 177.710 177.710 177.865 -0.155 RESID 78 (R): CA 59.870 59.870 58.715 1.155 RESID 78 (R): CB 29.800 29.800 29.574 0.226 RESID 78 (R): H 9.348 9.348 9.722 -0.374 RESID 79 (A): N 120.700 120.700 121.766 -1.066 RESID 79 (A): HA 4.200 4.200 4.561 -0.361 RESID 79 (A): C 181.360 181.360 179.282 2.078 RESID 79 (A): CA 55.280 55.280 54.337 0.943 RESID 79 (A): CB 18.150 18.150 18.327 -0.177 RESID 79 (A): H 8.660 8.660 8.245 0.415 RESID 80 (G): N 107.500 107.500 106.280 1.220 RESID 80 (G): C 175.710 175.710 175.414 0.296 RESID 80 (G): CA 46.790 46.790 45.942 0.848 RESID 80 (G): H 8.161 8.161 7.323 0.838 RESID 81 (A): N 124.650 124.650 125.096 -0.446 RESID 81 (A): HA 2.576 2.576 3.150 -0.574 RESID 81 (A): C 178.570 178.570 178.978 -0.408 RESID 81 (A): CA 54.220 54.220 54.704 -0.484 RESID 81 (A): CB 18.180 18.180 18.602 -0.422 RESID 81 (A): H 7.298 7.298 7.833 -0.535 RESID 82 (E): N 118.890 118.890 117.872 1.018 RESID 82 (E): HA 3.731 3.731 3.937 -0.206 RESID 82 (E): C 177.800 177.800 178.272 -0.472 RESID 82 (E): CA 59.560 59.560 59.303 0.257 RESID 82 (E): CB 29.860 29.860 29.320 0.540 RESID 82 (E): H 8.930 8.930 8.732 0.198 RESID 83 (A): N 119.410 119.410 121.603 -2.193 RESID 83 (A): HA 4.117 4.117 4.179 -0.062 RESID 83 (A): C 180.810 180.810 179.551 1.259 RESID 83 (A): CA 54.890 54.890 54.521 0.369 RESID 83 (A): CB 18.150 18.150 18.163 -0.013 RESID 83 (A): H 7.572 7.572 7.608 -0.036 RESID 84 (A): N 120.280 120.280 121.004 -0.724 RESID 84 (A): HA 3.140 3.140 4.281 -1.141 RESID 84 (A): C 178.010 178.010 179.381 -1.371 RESID 84 (A): CA 54.730 54.730 55.142 -0.412 RESID 84 (A): CB 18.710 18.710 18.328 0.382 RESID 84 (A): H 6.950 6.950 7.767 -0.817 RESID 85 (K): N 118.040 118.040 117.839 0.201 RESID 85 (K): HA 3.588 3.588 3.830 -0.242 RESID 85 (K): C 177.700 177.700 178.569 -0.869 RESID 85 (K): CA 59.560 59.560 59.382 0.178 RESID 85 (K): CB 32.090 32.090 31.703 0.387 RESID 85 (K): H 8.042 8.042 8.203 -0.161 RESID 86 (N): N 114.630 114.630 118.396 -3.766 RESID 86 (N): HA 4.473 4.473 4.417 0.056 RESID 86 (N): C 177.320 177.320 176.488 0.832 RESID 86 (N): CA 55.070 55.070 55.563 -0.493 RESID 86 (N): CB 37.990 37.990 37.978 0.012 RESID 86 (N): H 8.087 8.087 7.890 0.197 RESID 87 (A): N 120.200 120.200 120.471 -0.271 RESID 87 (A): HA 4.307 4.307 4.235 0.072 RESID 87 (A): C 179.630 179.630 178.764 0.866 RESID 87 (A): CA 54.300 54.300 54.097 0.203 RESID 87 (A): CB 20.180 20.180 19.552 0.628 RESID 87 (A): H 7.557 7.557 7.431 0.126 RESID 88 (L): N 114.210 114.210 117.224 -3.014 RESID 88 (L): HA 4.413 4.413 4.329 0.084 RESID 88 (L): C 176.580 176.580 176.890 -0.310 RESID 88 (L): CA 54.410 54.410 54.901 -0.491 RESID 88 (L): CB 44.330 44.330 42.456 1.874 RESID 88 (L): H 7.561 7.561 7.886 -0.325 RESID 89 (N): N 117.970 117.970 117.261 0.709 RESID 89 (N): HA 4.256 4.256 4.548 -0.292 RESID 89 (N): C 177.700 177.700 176.321 1.379 RESID 89 (N): CA 55.990 55.990 53.919 2.071 RESID 89 (N): CB 38.570 38.570 38.349 0.221 RESID 89 (N): H 7.550 7.550 8.047 -0.497 RESID 90 (G): N 112.220 112.220 111.746 0.474 RESID 90 (G): C 174.360 174.360 173.331 1.029 RESID 90 (G): CA 45.760 45.760 44.730 1.030 RESID 90 (G): H 8.734 8.734 9.041 -0.307 RESID 91 (I): N 115.840 115.840 121.780 -5.940 RESID 91 (I): HA 4.476 4.476 4.231 0.245 RESID 91 (I): C 175.940 175.940 174.037 1.903 RESID 91 (I): CA 60.520 60.520 60.044 0.476 RESID 91 (I): CB 39.020 39.020 39.997 -0.977 RESID 91 (I): H 7.518 7.518 7.580 -0.062 RESID 92 (R): N 120.160 120.160 128.486 -8.326 RESID 92 (R): HA 4.477 4.477 4.435 0.042 RESID 92 (R): C 175.840 175.840 175.772 0.068 RESID 92 (R): CA 56.660 56.660 55.871 0.789 RESID 92 (R): CB 30.550 30.550 31.312 -0.762 RESID 92 (R): H 8.461 8.461 8.669 -0.208 RESID 93 (F): N 126.780 126.780 127.172 -0.392 RESID 93 (F): HA 4.057 4.057 4.295 -0.238 RESID 93 (F): C 171.620 171.620 175.324 -3.704 RESID 93 (F): CA 61.010 61.010 59.975 1.035 RESID 93 (F): CB 40.480 40.480 39.827 0.653 RESID 93 (F): H 8.443 8.443 9.058 -0.615 RESID 94 (D): N 110.650 110.650 115.389 -4.739 RESID 94 (D): HA 4.869 4.869 4.955 -0.086 RESID 94 (D): CA 48.530 48.530 52.397 -3.867 RESID 94 (D): H 7.860 7.860 7.830 0.030 RESID 95 (P): HA 3.847 3.847 4.328 -0.481 RESID 95 (P): C 177.650 177.650 176.682 0.968 RESID 95 (P): CA 63.290 63.290 64.289 -0.999 RESID 95 (P): CB 32.090 32.090 32.410 -0.320 RESID 96 (E): N 115.270 115.270 116.343 -1.073 RESID 96 (E): HA 4.225 4.225 4.434 -0.209 RESID 96 (E): C 175.310 175.310 176.005 -0.695 RESID 96 (E): CA 56.170 56.170 56.121 0.049 RESID 96 (E): CB 30.000 30.000 28.849 1.151 RESID 96 (E): H 7.944 7.944 8.414 -0.470 RESID 97 (N): N 121.610 121.610 118.513 3.097 RESID 97 (N): HA 5.202 5.202 5.172 0.030 RESID 97 (N): CA 49.860 49.860 49.642 0.219 RESID 97 (N): H 8.190 8.190 7.702 0.488 RESID 98 (P): HA 4.169 4.169 4.432 -0.263 RESID 98 (P): C 176.940 176.940 176.932 0.008 RESID 98 (P): CA 63.290 63.290 64.091 -0.800 RESID 98 (P): CB 32.210 32.210 31.838 0.372 RESID 99 (Q): N 120.230 120.230 119.013 1.217 RESID 99 (Q): HA 4.183 4.183 4.513 -0.330 RESID 99 (Q): C 176.660 176.660 174.755 1.905 RESID 99 (Q): CA 57.080 57.080 55.131 1.949 RESID 99 (Q): CB 28.990 28.990 30.798 -1.808 RESID 99 (Q): H 8.174 8.174 7.903 0.271 RESID 100 (T): N 117.080 117.080 111.445 5.635 RESID 100 (T): HA 4.784 4.784 4.517 0.267 RESID 100 (T): C 174.540 174.540 173.275 1.265 RESID 100 (T): CA 59.870 59.870 60.141 -0.271 RESID 100 (T): CB 71.920 71.920 71.435 0.485 RESID 100 (T): H 8.241 8.241 8.013 0.228 RESID 101 (L): N 120.720 120.720 123.007 -2.287 RESID 101 (L): HA 4.639 4.639 4.961 -0.322 RESID 101 (L): C 177.930 177.930 175.476 2.454 RESID 101 (L): CA 54.660 54.660 54.465 0.195 RESID 101 (L): CB 44.480 44.480 42.848 1.632 RESID 101 (L): H 8.809 8.809 9.191 -0.382 RESID 102 (R): N 124.040 124.040 124.251 -0.211 RESID 102 (R): HA 4.971 4.971 4.580 0.391 RESID 102 (R): C 174.500 174.500 173.611 0.889 RESID 102 (R): CA 54.710 54.710 54.606 0.104 RESID 102 (R): CB 32.000 32.000 32.363 -0.363 RESID 102 (R): H 8.327 8.327 8.417 -0.090 RESID 103 (L): N 125.780 125.780 128.138 -2.358 RESID 103 (L): HA 5.370 5.370 4.904 0.466 RESID 103 (L): C 174.660 174.660 175.476 -0.816 RESID 103 (L): CA 54.660 54.660 54.084 0.576 RESID 103 (L): CB 44.780 44.780 42.642 2.138 RESID 103 (L): H 8.825 8.825 8.608 0.217 RESID 104 (E): N 119.100 119.100 121.878 -2.778 RESID 104 (E): HA 4.509 4.509 4.337 0.172 RESID 104 (E): C 175.110 175.110 174.832 0.278 RESID 104 (E): CA 53.440 53.440 53.247 0.193 RESID 104 (E): CB 34.020 34.020 33.682 0.338 RESID 104 (E): H 8.348 8.348 7.894 0.454 RESID 105 (F): N 121.070 121.070 121.255 -0.185 RESID 105 (F): HA 4.611 4.611 4.724 -0.113 RESID 105 (F): C 177.060 177.060 176.808 0.252 RESID 105 (F): CA 61.190 61.190 59.719 1.471 RESID 105 (F): CB 39.180 39.180 39.537 -0.357 RESID 105 (F): H 9.227 9.227 8.631 0.596 RESID 106 (A): N 124.890 124.890 126.587 -1.697 RESID 106 (A): HA 4.425 4.425 4.728 -0.303 RESID 106 (A): C 175.860 175.860 177.020 -1.160 RESID 106 (A): CA 51.280 51.280 51.792 -0.513 RESID 106 (A): CB 19.750 19.750 20.098 -0.348 RESID 106 (A): H 9.567 9.567 8.904 0.663 RESID 107 (K): N 117.510 117.510 120.568 -3.058 RESID 107 (K): HA 4.172 4.172 4.321 -0.149 RESID 107 (K): C 176.060 176.060 175.518 0.542 RESID 107 (K): CA 57.150 57.150 57.278 -0.128 RESID 107 (K): CB 32.500 32.500 32.544 -0.044 RESID 107 (K): H 8.581 8.581 8.624 -0.043 RESID 108 (A): N 118.700 118.700 121.376 -2.676 RESID 108 (A): HA 4.374 4.374 4.454 -0.080 RESID 108 (A): C 176.650 176.650 175.503 1.147 RESID 108 (A): CA 50.870 50.870 51.338 -0.468 RESID 108 (A): CB 21.520 21.520 20.449 1.071 RESID 108 (A): H 7.731 7.731 7.622 0.109 RESID 109 (N): N 116.530 116.530 122.682 -6.152 RESID 109 (N): HA 4.973 4.973 4.709 0.264 RESID 109 (N): C 175.940 175.940 174.887 1.053 RESID 109 (N): CA 53.130 53.130 53.333 -0.203 RESID 109 (N): CB 38.670 38.670 38.582 0.088 RESID 109 (N): H 8.936 8.936 8.535 0.401 RESID 110 (T): N 116.260 116.260 120.774 -4.514 RESID 110 (T): HA 4.153 4.153 4.361 -0.208 RESID 110 (T): C 173.240 173.240 173.651 -0.411 RESID 110 (T): CA 61.990 61.990 61.428 0.562 RESID 110 (T): CB 69.830 69.830 69.091 0.739 RESID 110 (T): H 7.437 7.437 8.206 -0.769 RESID 111 (K): N 124.500 124.500 125.369 -0.869 RESID 111 (K): HA 4.247 4.247 4.255 -0.008 RESID 111 (K): C 176.140 176.140 176.455 -0.315 RESID 111 (K): CA 55.930 55.930 56.094 -0.164 RESID 111 (K): CB 32.700 32.700 32.798 -0.098 RESID 111 (K): H 8.248 8.248 8.179 0.069 RESID 112 (M): N 122.000 122.000 121.511 0.489 RESID 112 (M): HA 4.408 4.408 4.498 -0.090 RESID 112 (M): C 175.550 175.550 175.904 -0.354 RESID 112 (M): CA 54.780 54.780 54.475 0.305 RESID 112 (M): CB 33.280 33.280 33.862 -0.582 RESID 112 (M): H 8.290 8.290 8.116 0.174 RESID 113 (A): N 125.150 125.150 124.933 0.217 RESID 113 (A): HA 4.256 4.256 4.163 0.093 RESID 113 (A): C 177.580 177.580 176.339 1.241 RESID 113 (A): CA 52.470 52.470 53.076 -0.606 RESID 113 (A): CB 19.140 19.140 17.932 1.208 RESID 113 (A): H 8.213 8.213 8.416 -0.203 RESID 114 (K): N 120.740 120.740 124.522 -3.782 RESID 114 (K): HA 4.256 4.256 4.446 -0.190 RESID 114 (K): C 176.790 176.790 175.668 1.122 RESID 114 (K): CA 56.340 56.340 56.166 0.174 RESID 114 (K): CB 32.870 32.870 34.890 -2.020 RESID 114 (K): H 8.261 8.261 8.246 0.015 RESID 115 (S): N 116.780 116.780 120.966 -4.186 RESID 115 (S): HA 4.393 4.393 4.552 -0.159 RESID 115 (S): C 174.710 174.710 175.036 -0.326 RESID 115 (S): CA 58.410 58.410 58.048 0.361 RESID 115 (S): CB 63.870 63.870 63.343 0.527 RESID 115 (S): H 8.268 8.268 8.779 -0.511 RESID 116 (K): N 123.210 123.210 128.919 -5.709 RESID 116 (K): HA 4.291 4.291 4.314 -0.023 RESID 116 (K): C 176.400 176.400 175.997 0.403 RESID 116 (K): CA 56.330 56.330 56.630 -0.300 RESID 116 (K): CB 32.710 32.710 32.926 -0.216 RESID 116 (K): H 8.346 8.346 8.881 -0.535 RESID 117 (L): N 122.470 122.470 121.274 1.196 RESID 117 (L): HA 4.276 4.276 4.049 0.227 RESID 117 (L): C 177.080 177.080 176.250 0.830 RESID 117 (L): CA 55.050 55.050 55.567 -0.517 RESID 117 (L): CB 42.210 42.210 41.115 1.095 RESID 117 (L): H 8.093 8.093 7.922 0.171 N HA C CA CB H RESID 28 (E): 2.731 -0.080 0.611 -0.022 -0.094 0.345 RESID 29 (E): 1.887 -0.050 0.901 0.402 1.333 0.486 RESID 30 (V): 0.212 -0.305 -0.620 2.227 0.771 0.369 RESID 31 (R): 0.611 -0.187 -3.320 -1.100 -2.236 -0.084 RESID 32 (T): -3.823 -0.016 0.424 -1.162 0.862 -1.134 RESID 33 (L): -2.979 -0.249 -0.813 -0.735 0.613 0.338 RESID 34 (F): 0.569 -0.067 0.425 0.735 1.818 0.118 RESID 35 (V): -0.485 0.338 -2.051 -1.059 2.739 0.215 RESID 36 (S): -1.880 0.040 -1.937 0.680 -0.076 0.629 RESID 37 (G): 1.499 ----- 0.451 0.351 ----- -0.126 RESID 38 (L): -2.607 -0.072 ----- -0.684 ----- -0.200 RESID 39 (P): ----- 0.119 0.644 0.271 -0.502 ----- RESID 40 (V): -3.245 -0.379 -0.066 0.883 0.127 0.036 RESID 41 (D): -0.825 -0.033 1.110 -1.184 -1.179 -0.164 RESID 42 (I): -2.960 -0.191 -1.825 -0.732 1.139 -0.343 RESID 43 (K): -4.173 0.143 ----- 0.562 ----- -0.417 RESID 44 (P): ----- -0.130 1.951 1.147 -0.095 ----- RESID 45 (R): -2.077 0.100 -2.194 -0.612 1.191 0.198 RESID 46 (E): -0.882 -0.140 -0.519 0.826 1.461 0.012 RESID 47 (L): -4.387 0.159 -0.539 -0.125 -0.000 -0.419 RESID 48 (Y): -1.121 0.150 -1.196 -1.494 -1.849 -1.155 RESID 49 (L): 0.955 -0.576 0.656 0.506 1.235 -0.058 RESID 50 (L): -1.081 -0.317 -1.357 0.080 0.247 -0.003 RESID 51 (F): -3.797 0.220 -1.726 0.186 2.037 -0.520 RESID 52 (R): 0.673 -0.407 ----- 0.038 ----- 0.381 RESID 53 (P): ----- -0.090 0.049 0.724 -0.744 ----- RESID 54 (F): -3.313 -0.401 0.633 2.845 0.318 0.431 RESID 55 (K): 2.437 -0.235 1.083 1.008 1.330 0.664 RESID 56 (G): 1.408 ----- 0.808 0.187 ----- 0.606 RESID 57 (Y): -2.243 -0.584 -0.089 0.849 0.306 -0.405 RESID 58 (E): 0.293 0.028 -0.125 -1.078 0.656 -0.099 RESID 59 (G): -2.046 ----- -1.678 0.515 ----- -1.050 RESID 60 (S): -5.627 0.214 -1.021 0.360 0.392 -0.100 RESID 61 (L): -7.887 -0.089 -0.021 1.164 1.235 -0.120 RESID 62 (I): -6.592 0.058 0.024 -1.091 0.830 0.105 RESID 63 (K): -0.923 -0.015 0.312 0.682 -0.029 0.097 RESID 64 (L): -3.298 0.209 1.370 -0.509 1.280 -0.114 RESID 65 (T): -6.280 0.055 -0.072 -0.104 -0.219 0.630 RESID 66 (A): 2.662 0.048 -1.862 -0.846 -0.596 0.177 RESID 67 (R): -4.587 -0.213 0.358 0.615 -0.946 -0.077 RESID 68 (Q): 3.669 0.059 ----- 0.677 ----- 0.014 RESID 69 (P): ----- 0.174 -1.453 -0.078 1.512 ----- RESID 70 (V): -3.038 0.299 -0.659 -0.275 1.653 0.107 RESID 71 (G): 0.074 ----- -1.649 0.006 ----- 0.482 RESID 72 (F): -6.480 0.529 -0.109 -0.775 2.465 -0.401 RESID 73 (V): -3.614 0.025 -1.789 -0.603 1.714 -0.370 RESID 74 (I): 0.414 -0.053 -0.425 1.515 -6.578 0.021 RESID 75 (F): -2.317 0.085 -0.192 -1.244 3.262 -0.933 RESID 76 (D): -1.198 -0.137 0.375 -1.822 -1.351 0.301 RESID 77 (S): 2.401 -0.108 -0.881 -0.631 -0.619 0.136 RESID 78 (R): 3.913 -0.490 -0.155 1.155 0.226 -0.374 RESID 79 (A): -1.066 -0.361 2.078 0.943 -0.177 0.415 RESID 80 (G): 1.220 ----- 0.296 0.848 ----- 0.838 RESID 81 (A): -0.446 -0.574 -0.408 -0.484 -0.422 -0.535 RESID 82 (E): 1.018 -0.206 -0.472 0.257 0.540 0.198 RESID 83 (A): -2.193 -0.062 1.259 0.369 -0.013 -0.036 RESID 84 (A): -0.724 -1.141 -1.371 -0.412 0.382 -0.817 RESID 85 (K): 0.201 -0.242 -0.869 0.178 0.387 -0.161 RESID 86 (N): -3.766 0.056 0.832 -0.493 0.012 0.197 RESID 87 (A): -0.271 0.072 0.866 0.203 0.628 0.126 RESID 88 (L): -3.014 0.084 -0.310 -0.491 1.874 -0.325 RESID 89 (N): 0.709 -0.292 1.379 2.071 0.221 -0.497 RESID 90 (G): 0.474 ----- 1.029 1.030 ----- -0.307 RESID 91 (I): -5.940 0.245 1.903 0.476 -0.977 -0.062 RESID 92 (R): -8.326 0.042 0.068 0.789 -0.762 -0.208 RESID 93 (F): -0.392 -0.238 -3.704 1.035 0.653 -0.615 RESID 94 (D): -4.739 -0.086 ----- -3.867 ----- 0.030 RESID 95 (P): ----- -0.481 0.968 -0.999 -0.320 ----- RESID 96 (E): -1.073 -0.209 -0.695 0.049 1.151 -0.470 RESID 97 (N): 3.097 0.030 ----- 0.219 ----- 0.488 RESID 98 (P): ----- -0.263 0.008 -0.800 0.372 ----- RESID 99 (Q): 1.217 -0.330 1.905 1.949 -1.808 0.271 RESID 100 (T): 5.635 0.267 1.265 -0.271 0.485 0.228 RESID 101 (L): -2.287 -0.322 2.454 0.195 1.632 -0.382 RESID 102 (R): -0.211 0.391 0.889 0.104 -0.363 -0.090 RESID 103 (L): -2.358 0.466 -0.816 0.576 2.138 0.217 RESID 104 (E): -2.778 0.172 0.278 0.193 0.338 0.454 RESID 105 (F): -0.185 -0.113 0.252 1.471 -0.357 0.596 RESID 106 (A): -1.697 -0.303 -1.160 -0.513 -0.348 0.663 RESID 107 (K): -3.058 -0.149 0.542 -0.128 -0.044 -0.043 RESID 108 (A): -2.676 -0.080 1.147 -0.468 1.071 0.109 RESID 109 (N): -6.152 0.264 1.053 -0.203 0.088 0.401 RESID 110 (T): -4.514 -0.208 -0.411 0.562 0.739 -0.769 RESID 111 (K): -0.869 -0.008 -0.315 -0.164 -0.098 0.069 RESID 112 (M): 0.489 -0.090 -0.354 0.305 -0.582 0.174 RESID 113 (A): 0.217 0.093 1.241 -0.606 1.208 -0.203 RESID 114 (K): -3.782 -0.190 1.122 0.174 -2.020 0.015 RESID 115 (S): -4.186 -0.159 -0.326 0.361 0.527 -0.511 RESID 116 (K): -5.709 -0.023 0.403 -0.300 -0.216 -0.535 RESID 117 (L): 1.196 0.227 0.830 -0.517 1.095 0.171 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 84 Average Difference: 1.504 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 97 Average Difference: 0.054 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 85 Average Difference: 0.054 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 91 Average Difference: -0.066 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 79 Average Difference: -0.313 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 84 Average Difference: 0.032 +/- 0.426 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.602 -0.236 RESID 27 (E): C 176.230 176.230 176.236 -0.006 RESID 27 (E): CA 56.240 56.240 55.772 0.468 RESID 27 (E): CB 30.720 30.720 31.222 -0.502 RESID 28 (E): N 122.500 122.500 123.779 -1.279 RESID 28 (E): HA 4.262 4.262 4.375 -0.113 RESID 28 (E): C 175.860 175.860 176.012 -0.152 RESID 28 (E): CA 56.360 56.360 56.458 -0.098 RESID 28 (E): CB 30.510 30.510 28.966 1.544 RESID 28 (E): H 8.521 8.521 8.698 -0.177 RESID 29 (E): N 123.290 123.290 121.800 1.490 RESID 29 (E): HA 4.231 4.231 4.422 -0.191 RESID 29 (E): C 176.740 176.740 176.190 0.550 RESID 29 (E): CA 56.360 56.360 55.326 1.034 RESID 29 (E): CB 30.840 30.840 30.919 -0.079 RESID 29 (E): H 8.521 8.521 7.905 0.616 RESID 30 (V): N 125.640 125.640 121.256 4.384 RESID 30 (V): HA 3.807 3.807 4.060 -0.253 RESID 30 (V): C 175.110 175.110 175.866 -0.756 RESID 30 (V): CA 65.080 65.080 63.780 1.300 RESID 30 (V): CB 31.330 31.330 30.923 0.407 RESID 30 (V): H 8.715 8.715 8.431 0.284 RESID 31 (R): N 124.730 124.730 127.769 -3.039 RESID 31 (R): HA 4.674 4.674 4.627 0.047 RESID 31 (R): C 172.600 172.600 176.889 -4.289 RESID 31 (R): CA 54.580 54.580 57.715 -3.135 RESID 31 (R): CB 29.750 29.750 31.491 -1.740 RESID 31 (R): H 9.378 9.378 9.350 0.028 RESID 32 (T): N 115.380 115.380 117.348 -1.968 RESID 32 (T): HA 5.471 5.471 5.492 -0.021 RESID 32 (T): C 173.810 173.810 173.840 -0.030 RESID 32 (T): CA 61.250 61.250 63.201 -1.951 RESID 32 (T): CB 71.360 71.360 70.224 1.136 RESID 32 (T): H 7.144 7.144 8.178 -1.034 RESID 33 (L): N 124.600 124.600 125.543 -0.943 RESID 33 (L): HA 4.927 4.927 5.389 -0.462 RESID 33 (L): C 174.960 174.960 175.225 -0.265 RESID 33 (L): CA 52.890 52.890 53.653 -0.763 RESID 33 (L): CB 44.910 44.910 46.054 -1.144 RESID 33 (L): H 9.701 9.701 9.277 0.424 RESID 34 (F): N 122.600 122.600 120.381 2.219 RESID 34 (F): HA 5.089 5.089 5.051 0.038 RESID 34 (F): C 174.530 174.530 174.248 0.282 RESID 34 (F): CA 55.740 55.740 55.098 0.642 RESID 34 (F): CB 41.410 41.410 39.154 2.256 RESID 34 (F): H 9.411 9.411 9.167 0.244 RESID 35 (V): N 127.050 127.050 128.675 -1.625 RESID 35 (V): HA 4.726 4.726 4.737 -0.011 RESID 35 (V): C 173.520 173.520 175.640 -2.120 RESID 35 (V): CA 60.650 60.650 61.686 -1.036 RESID 35 (V): CB 34.170 34.170 32.092 2.078 RESID 35 (V): H 8.878 8.878 8.759 0.119 RESID 36 (S): N 120.260 120.260 122.721 -2.461 RESID 36 (S): HA 4.876 4.876 4.810 0.066 RESID 36 (S): C 173.170 173.170 174.747 -1.577 RESID 36 (S): CA 56.700 56.700 56.623 0.076 RESID 36 (S): CB 65.440 65.440 66.147 -0.707 RESID 36 (S): H 8.964 8.964 8.967 -0.003 RESID 37 (G): N 108.690 108.690 109.122 -0.432 RESID 37 (G): C 174.150 174.150 173.707 0.443 RESID 37 (G): CA 45.530 45.530 45.180 0.350 RESID 37 (G): H 8.567 8.567 8.661 -0.094 RESID 38 (L): N 118.640 118.640 121.237 -2.597 RESID 38 (L): HA 3.901 3.901 3.938 -0.037 RESID 38 (L): CA 51.410 51.410 53.184 -1.774 RESID 38 (L): H 7.426 7.426 7.925 -0.499 RESID 39 (P): HA 4.550 4.550 4.260 0.290 RESID 39 (P): C 177.540 177.540 177.584 -0.044 RESID 39 (P): CA 62.130 62.130 62.589 -0.459 RESID 39 (P): CB 32.210 32.210 32.277 -0.067 RESID 40 (V): N 114.990 114.990 118.564 -3.574 RESID 40 (V): HA 3.684 3.684 3.919 -0.235 RESID 40 (V): C 175.650 175.650 175.116 0.534 RESID 40 (V): CA 64.460 64.460 63.227 1.233 RESID 40 (V): CB 31.730 31.730 31.565 0.165 RESID 40 (V): H 8.311 8.311 8.492 -0.181 RESID 41 (D): N 117.410 117.410 117.705 -0.295 RESID 41 (D): HA 4.684 4.684 4.665 0.019 RESID 41 (D): C 176.140 176.140 176.150 -0.010 RESID 41 (D): CA 51.800 51.800 52.912 -1.112 RESID 41 (D): CB 39.680 39.680 40.436 -0.756 RESID 41 (D): H 7.809 7.809 7.957 -0.148 RESID 42 (I): N 119.180 119.180 118.021 1.159 RESID 42 (I): HA 4.084 4.084 4.441 -0.357 RESID 42 (I): C 173.940 173.940 176.432 -2.492 RESID 42 (I): CA 60.770 60.770 61.289 -0.519 RESID 42 (I): CB 38.740 38.740 37.584 1.156 RESID 42 (I): H 7.098 7.098 7.468 -0.370 RESID 43 (K): N 126.520 126.520 127.617 -1.097 RESID 43 (K): HA 4.993 4.993 4.744 0.249 RESID 43 (K): CA 53.600 53.600 53.124 0.476 RESID 43 (K): H 8.963 8.963 9.531 -0.568 RESID 44 (P): HA 4.100 4.100 4.253 -0.153 RESID 44 (P): C 180.110 180.110 177.758 2.352 RESID 44 (P): CA 66.690 66.690 65.452 1.238 RESID 44 (P): CB 31.810 31.810 31.890 -0.080 RESID 45 (R): N 115.440 115.440 117.371 -1.931 RESID 45 (R): HA 4.243 4.243 4.354 -0.111 RESID 45 (R): C 176.200 176.200 177.958 -1.758 RESID 45 (R): CA 58.550 58.550 58.243 0.307 RESID 45 (R): CB 30.420 30.420 28.736 1.684 RESID 45 (R): H 8.922 8.922 8.707 0.215 RESID 46 (E): N 119.720 119.720 121.357 -1.637 RESID 46 (E): HA 4.038 4.038 4.206 -0.168 RESID 46 (E): C 178.820 178.820 179.146 -0.326 RESID 46 (E): CA 60.210 60.210 59.325 0.885 RESID 46 (E): CB 30.880 30.880 29.519 1.361 RESID 46 (E): H 8.340 8.340 8.057 0.283 RESID 47 (L): N 115.570 115.570 119.546 -3.976 RESID 47 (L): HA 4.373 4.373 4.298 0.075 RESID 47 (L): C 178.380 178.380 178.843 -0.463 RESID 47 (L): CA 57.520 57.520 57.913 -0.393 RESID 47 (L): CB 41.680 41.680 41.655 0.025 RESID 47 (L): H 7.196 7.196 7.700 -0.504 RESID 48 (Y): N 119.670 119.670 120.510 -0.840 RESID 48 (Y): HA 4.209 4.209 4.071 0.138 RESID 48 (Y): C 176.380 176.380 177.569 -1.189 RESID 48 (Y): CA 60.630 60.630 62.101 -1.471 RESID 48 (Y): CB 36.630 36.630 38.540 -1.910 RESID 48 (Y): H 6.816 6.816 7.516 -0.700 RESID 49 (L): N 118.190 118.190 118.430 -0.240 RESID 49 (L): HA 3.202 3.202 3.906 -0.704 RESID 49 (L): C 179.030 179.030 178.629 0.401 RESID 49 (L): CA 57.740 57.740 57.639 0.101 RESID 49 (L): CB 43.230 43.230 41.980 1.250 RESID 49 (L): H 8.129 8.129 8.280 -0.151 RESID 50 (L): N 117.130 117.130 119.140 -2.010 RESID 50 (L): HA 3.710 3.710 4.096 -0.386 RESID 50 (L): C 176.420 176.420 177.559 -1.139 RESID 50 (L): CA 57.290 57.290 57.417 -0.127 RESID 50 (L): CB 42.640 42.640 42.578 0.062 RESID 50 (L): H 7.543 7.543 7.692 -0.149 RESID 51 (F): N 110.420 110.420 114.759 -4.339 RESID 51 (F): HA 4.660 4.660 4.531 0.129 RESID 51 (F): C 175.110 175.110 176.696 -1.586 RESID 51 (F): CA 59.640 59.640 59.520 0.120 RESID 51 (F): CB 40.250 40.250 39.004 1.246 RESID 51 (F): H 7.439 7.439 7.939 -0.500 RESID 52 (R): N 120.680 120.680 120.822 -0.142 RESID 52 (R): HA 3.743 3.743 4.111 -0.368 RESID 52 (R): CA 59.920 59.920 60.357 -0.437 RESID 52 (R): H 7.865 7.865 7.746 0.119 RESID 53 (P): HA 4.202 4.202 4.173 0.029 RESID 53 (P): C 176.600 176.600 177.177 -0.577 RESID 53 (P): CA 64.540 64.540 64.433 0.106 RESID 53 (P): CB 30.960 30.960 31.481 -0.521 RESID 54 (F): N 117.470 117.470 118.619 -1.149 RESID 54 (F): HA 4.256 4.256 4.630 -0.374 RESID 54 (F): C 175.500 175.500 174.966 0.534 RESID 54 (F): CA 59.200 59.200 56.868 2.332 RESID 54 (F): CB 38.680 38.680 37.851 0.829 RESID 54 (F): H 7.943 7.943 8.043 -0.100 RESID 55 (K): N 126.460 126.460 124.602 1.858 RESID 55 (K): HA 4.153 4.153 4.299 -0.146 RESID 55 (K): C 177.900 177.900 176.901 0.999 RESID 55 (K): CA 58.040 58.040 57.763 0.277 RESID 55 (K): CB 32.530 32.530 31.628 0.902 RESID 55 (K): H 8.571 8.571 7.902 0.669 RESID 56 (G): N 112.780 112.780 110.661 2.119 RESID 56 (G): C 174.830 174.830 174.073 0.757 RESID 56 (G): CA 45.150 45.150 45.037 0.113 RESID 56 (G): H 9.045 9.045 8.377 0.668 RESID 57 (Y): N 121.700 121.700 123.980 -2.280 RESID 57 (Y): HA 3.076 3.076 3.497 -0.421 RESID 57 (Y): C 175.260 175.260 174.966 0.294 RESID 57 (Y): CA 59.650 59.650 59.580 0.070 RESID 57 (Y): CB 38.190 38.190 37.995 0.195 RESID 57 (Y): H 7.560 7.560 8.035 -0.475 RESID 58 (E): N 128.500 128.500 128.155 0.345 RESID 58 (E): HA 4.268 4.268 4.231 0.037 RESID 58 (E): C 175.700 175.700 175.765 -0.065 RESID 58 (E): CA 56.340 56.340 57.079 -0.739 RESID 58 (E): CB 31.730 31.730 31.169 0.561 RESID 58 (E): H 8.356 8.356 8.471 -0.115 RESID 59 (G): N 104.920 104.920 106.116 -1.196 RESID 59 (G): C 170.310 170.310 172.077 -1.767 RESID 59 (G): CA 45.530 45.530 44.684 0.847 RESID 59 (G): H 6.411 6.411 7.384 -0.973 RESID 60 (S): N 110.020 110.020 115.277 -5.257 RESID 60 (S): HA 5.468 5.468 5.294 0.174 RESID 60 (S): C 172.470 172.470 173.616 -1.146 RESID 60 (S): CA 57.170 57.170 56.788 0.382 RESID 60 (S): CB 66.610 66.610 66.319 0.292 RESID 60 (S): H 8.280 8.280 8.387 -0.107 RESID 61 (L): N 118.490 118.490 124.941 -6.451 RESID 61 (L): HA 4.743 4.743 4.757 -0.014 RESID 61 (L): C 174.600 174.600 175.323 -0.723 RESID 61 (L): CA 54.680 54.680 53.815 0.865 RESID 61 (L): CB 45.380 45.380 44.422 0.958 RESID 61 (L): H 8.953 8.953 9.065 -0.112 RESID 62 (I): N 120.760 120.760 123.769 -3.009 RESID 62 (I): HA 4.917 4.917 4.752 0.165 RESID 62 (I): C 175.600 175.600 176.061 -0.461 RESID 62 (I): CA 59.490 59.490 58.837 0.652 RESID 62 (I): CB 39.920 39.920 38.236 1.684 RESID 62 (I): H 8.639 8.639 8.632 0.007 RESID 63 (K): N 127.240 127.240 128.872 -1.632 RESID 63 (K): HA 4.702 4.702 4.696 0.006 RESID 63 (K): C 174.700 174.700 174.651 0.049 RESID 63 (K): CA 54.550 54.550 54.354 0.196 RESID 63 (K): CB 35.490 35.490 33.786 1.704 RESID 63 (K): H 9.145 9.145 9.128 0.017 RESID 64 (L): N 124.700 124.700 127.515 -2.815 RESID 64 (L): HA 4.702 4.702 4.402 0.300 RESID 64 (L): C 177.470 177.470 176.201 1.269 RESID 64 (L): CA 54.590 54.590 55.525 -0.935 RESID 64 (L): CB 42.420 42.420 41.929 0.491 RESID 64 (L): H 8.648 8.648 8.791 -0.143 RESID 65 (T): N 116.860 116.860 123.044 -6.184 RESID 65 (T): HA 4.521 4.521 4.533 -0.012 RESID 65 (T): C 174.160 174.160 174.206 -0.046 RESID 65 (T): CA 60.990 60.990 60.984 0.006 RESID 65 (T): CB 70.630 70.630 70.580 0.050 RESID 65 (T): H 8.330 8.330 7.452 0.878 RESID 66 (A): N 127.310 127.310 127.501 -0.191 RESID 66 (A): HA 4.170 4.170 4.115 0.055 RESID 66 (A): C 177.060 177.060 178.339 -1.279 RESID 66 (A): CA 53.590 53.590 54.574 -0.984 RESID 66 (A): CB 18.060 18.060 18.697 -0.637 RESID 66 (A): H 8.834 8.834 8.618 0.216 RESID 67 (R): N 113.660 113.660 115.843 -2.183 RESID 67 (R): HA 4.064 4.064 4.340 -0.276 RESID 67 (R): C 175.400 175.400 175.200 0.200 RESID 67 (R): CA 57.310 57.310 56.376 0.934 RESID 67 (R): CB 29.770 29.770 31.274 -1.504 RESID 67 (R): H 8.335 8.335 8.274 0.061 RESID 68 (Q): N 118.790 118.790 115.154 3.636 RESID 68 (Q): HA 4.815 4.815 4.499 0.316 RESID 68 (Q): CA 53.280 53.280 52.934 0.346 RESID 68 (Q): H 7.832 7.832 7.248 0.584 RESID 69 (P): HA 4.846 4.846 4.915 -0.069 RESID 69 (P): C 175.480 175.480 176.831 -1.351 RESID 69 (P): CA 62.900 62.900 62.334 0.567 RESID 69 (P): CB 32.450 32.450 32.304 0.146 RESID 70 (V): N 117.700 117.700 119.063 -1.363 RESID 70 (V): HA 4.542 4.542 4.492 0.050 RESID 70 (V): C 174.470 174.470 174.949 -0.479 RESID 70 (V): CA 60.040 60.040 59.943 0.097 RESID 70 (V): CB 34.920 34.920 33.566 1.354 RESID 70 (V): H 8.722 8.722 8.741 -0.019 RESID 71 (G): N 107.930 107.930 110.205 -2.275 RESID 71 (G): C 171.000 171.000 172.705 -1.705 RESID 71 (G): CA 43.990 43.990 43.669 0.322 RESID 71 (G): H 8.716 8.716 8.604 0.112 RESID 72 (F): N 119.400 119.400 125.970 -6.570 RESID 72 (F): HA 5.635 5.635 5.304 0.331 RESID 72 (F): C 175.350 175.350 175.738 -0.388 RESID 72 (F): CA 56.830 56.830 57.588 -0.758 RESID 72 (F): CB 42.110 42.110 39.510 2.600 RESID 72 (F): H 8.934 8.934 9.322 -0.388 RESID 73 (V): N 122.000 122.000 125.308 -3.308 RESID 73 (V): HA 4.563 4.563 4.386 0.177 RESID 73 (V): C 172.930 172.930 175.205 -2.275 RESID 73 (V): CA 60.760 60.760 62.030 -1.270 RESID 73 (V): CB 34.570 34.570 33.007 1.563 RESID 73 (V): H 8.934 8.934 9.160 -0.226 RESID 74 (I): N 128.000 128.000 128.131 -0.131 RESID 74 (I): HA 4.867 4.867 4.505 0.362 RESID 74 (I): C 173.700 173.700 174.990 -1.290 RESID 74 (I): CA 60.880 60.880 60.204 0.676 RESID 74 (I): CB 33.400 33.400 37.660 -4.260 RESID 74 (I): H 8.702 8.702 8.935 -0.233 RESID 75 (F): N 125.200 125.200 126.577 -1.377 RESID 75 (F): HA 5.147 5.147 4.891 0.256 RESID 75 (F): C 175.880 175.880 177.012 -1.132 RESID 75 (F): CA 56.220 56.220 58.388 -2.168 RESID 75 (F): CB 44.680 44.680 41.473 3.207 RESID 75 (F): H 8.200 8.200 9.088 -0.888 RESID 76 (D): N 119.150 119.150 120.304 -1.154 RESID 76 (D): HA 4.277 4.277 4.566 -0.289 RESID 76 (D): C 176.020 176.020 175.804 0.216 RESID 76 (D): CA 55.580 55.580 56.815 -1.234 RESID 76 (D): CB 40.520 40.520 41.949 -1.429 RESID 76 (D): H 9.400 9.400 8.954 0.446 RESID 77 (S): N 111.280 111.280 108.805 2.475 RESID 77 (S): HA 4.683 4.683 4.652 0.031 RESID 77 (S): C 173.670 173.670 174.637 -0.967 RESID 77 (S): CA 56.620 56.620 57.231 -0.611 RESID 77 (S): CB 66.470 66.470 65.742 0.728 RESID 77 (S): H 7.804 7.804 7.811 -0.007 RESID 78 (R): N 125.240 125.240 122.113 3.127 RESID 78 (R): HA 4.030 4.030 4.312 -0.282 RESID 78 (R): C 177.710 177.710 178.274 -0.564 RESID 78 (R): CA 59.870 59.870 59.264 0.606 RESID 78 (R): CB 29.800 29.800 29.286 0.514 RESID 78 (R): H 9.348 9.348 8.890 0.458 RESID 79 (A): N 120.700 120.700 121.901 -1.201 RESID 79 (A): HA 4.200 4.200 4.293 -0.093 RESID 79 (A): C 181.360 181.360 179.618 1.742 RESID 79 (A): CA 55.280 55.280 54.224 1.056 RESID 79 (A): CB 18.150 18.150 18.322 -0.172 RESID 79 (A): H 8.660 8.660 8.446 0.214 RESID 80 (G): N 107.500 107.500 106.213 1.287 RESID 80 (G): C 175.710 175.710 175.449 0.261 RESID 80 (G): CA 46.790 46.790 45.963 0.827 RESID 80 (G): H 8.161 8.161 7.557 0.604 RESID 81 (A): N 124.650 124.650 125.265 -0.615 RESID 81 (A): HA 2.576 2.576 3.244 -0.668 RESID 81 (A): C 178.570 178.570 179.023 -0.453 RESID 81 (A): CA 54.220 54.220 54.909 -0.689 RESID 81 (A): CB 18.180 18.180 18.728 -0.548 RESID 81 (A): H 7.298 7.298 8.206 -0.908 RESID 82 (E): N 118.890 118.890 118.480 0.410 RESID 82 (E): HA 3.731 3.731 3.778 -0.047 RESID 82 (E): C 177.800 177.800 178.322 -0.522 RESID 82 (E): CA 59.560 59.560 59.283 0.277 RESID 82 (E): CB 29.860 29.860 29.039 0.821 RESID 82 (E): H 8.930 8.930 8.762 0.168 RESID 83 (A): N 119.410 119.410 121.512 -2.102 RESID 83 (A): HA 4.117 4.117 4.159 -0.042 RESID 83 (A): C 180.810 180.810 179.492 1.318 RESID 83 (A): CA 54.890 54.890 54.523 0.367 RESID 83 (A): CB 18.150 18.150 18.127 0.023 RESID 83 (A): H 7.572 7.572 7.460 0.112 RESID 84 (A): N 120.280 120.280 121.005 -0.725 RESID 84 (A): HA 3.140 3.140 4.176 -1.036 RESID 84 (A): C 178.010 178.010 179.271 -1.261 RESID 84 (A): CA 54.730 54.730 55.084 -0.354 RESID 84 (A): CB 18.710 18.710 18.190 0.520 RESID 84 (A): H 6.950 6.950 7.804 -0.854 RESID 85 (K): N 118.040 118.040 117.145 0.895 RESID 85 (K): HA 3.588 3.588 3.855 -0.267 RESID 85 (K): C 177.700 177.700 178.737 -1.037 RESID 85 (K): CA 59.560 59.560 59.200 0.360 RESID 85 (K): CB 32.090 32.090 31.773 0.317 RESID 85 (K): H 8.042 8.042 8.263 -0.221 RESID 86 (N): N 114.630 114.630 117.551 -2.921 RESID 86 (N): HA 4.473 4.473 4.660 -0.187 RESID 86 (N): C 177.320 177.320 176.110 1.210 RESID 86 (N): CA 55.070 55.070 55.157 -0.087 RESID 86 (N): CB 37.990 37.990 38.223 -0.233 RESID 86 (N): H 8.087 8.087 7.773 0.314 RESID 87 (A): N 120.200 120.200 121.518 -1.318 RESID 87 (A): HA 4.307 4.307 4.234 0.073 RESID 87 (A): C 179.630 179.630 178.494 1.136 RESID 87 (A): CA 54.300 54.300 54.210 0.090 RESID 87 (A): CB 20.180 20.180 19.682 0.498 RESID 87 (A): H 7.557 7.557 7.296 0.261 RESID 88 (L): N 114.210 114.210 116.899 -2.689 RESID 88 (L): HA 4.413 4.413 4.401 0.012 RESID 88 (L): C 176.580 176.580 176.326 0.254 RESID 88 (L): CA 54.410 54.410 54.448 -0.038 RESID 88 (L): CB 44.330 44.330 42.285 2.045 RESID 88 (L): H 7.561 7.561 8.128 -0.567 RESID 89 (N): N 117.970 117.970 117.988 -0.018 RESID 89 (N): HA 4.256 4.256 4.420 -0.164 RESID 89 (N): C 177.700 177.700 176.470 1.230 RESID 89 (N): CA 55.990 55.990 53.678 2.312 RESID 89 (N): CB 38.570 38.570 37.499 1.071 RESID 89 (N): H 7.550 7.550 7.624 -0.074 RESID 90 (G): N 112.220 112.220 112.125 0.095 RESID 90 (G): C 174.360 174.360 173.678 0.682 RESID 90 (G): CA 45.760 45.760 44.825 0.935 RESID 90 (G): H 8.734 8.734 8.961 -0.227 RESID 91 (I): N 115.840 115.840 121.478 -5.638 RESID 91 (I): HA 4.476 4.476 4.214 0.262 RESID 91 (I): C 175.940 175.940 174.606 1.334 RESID 91 (I): CA 60.520 60.520 59.869 0.651 RESID 91 (I): CB 39.020 39.020 39.453 -0.433 RESID 91 (I): H 7.518 7.518 7.481 0.037 RESID 92 (R): N 120.160 120.160 129.193 -9.033 RESID 92 (R): HA 4.477 4.477 4.414 0.063 RESID 92 (R): C 175.840 175.840 176.351 -0.511 RESID 92 (R): CA 56.660 56.660 56.395 0.265 RESID 92 (R): CB 30.550 30.550 30.248 0.301 RESID 92 (R): H 8.461 8.461 8.794 -0.333 RESID 93 (F): N 126.780 126.780 124.991 1.789 RESID 93 (F): HA 4.057 4.057 4.217 -0.160 RESID 93 (F): C 171.620 171.620 175.301 -3.681 RESID 93 (F): CA 61.010 61.010 60.059 0.951 RESID 93 (F): CB 40.480 40.480 39.790 0.690 RESID 93 (F): H 8.443 8.443 8.837 -0.394 RESID 94 (D): N 110.650 110.650 114.765 -4.115 RESID 94 (D): HA 4.869 4.869 4.931 -0.062 RESID 94 (D): CA 48.530 48.530 51.692 -3.162 RESID 94 (D): H 7.860 7.860 7.925 -0.065 RESID 95 (P): HA 3.847 3.847 4.348 -0.501 RESID 95 (P): C 177.650 177.650 176.768 0.882 RESID 95 (P): CA 63.290 63.290 64.297 -1.007 RESID 95 (P): CB 32.090 32.090 32.048 0.042 RESID 96 (E): N 115.270 115.270 116.170 -0.900 RESID 96 (E): HA 4.225 4.225 4.251 -0.026 RESID 96 (E): C 175.310 175.310 176.481 -1.171 RESID 96 (E): CA 56.170 56.170 56.873 -0.703 RESID 96 (E): CB 30.000 30.000 29.526 0.474 RESID 96 (E): H 7.944 7.944 8.439 -0.495 RESID 97 (N): N 121.610 121.610 117.720 3.890 RESID 97 (N): HA 5.202 5.202 5.096 0.106 RESID 97 (N): CA 49.860 49.860 49.941 -0.081 RESID 97 (N): H 8.190 8.190 7.817 0.373 RESID 98 (P): HA 4.169 4.169 4.302 -0.133 RESID 98 (P): C 176.940 176.940 177.034 -0.094 RESID 98 (P): CA 63.290 63.290 63.855 -0.565 RESID 98 (P): CB 32.210 32.210 32.084 0.126 RESID 99 (Q): N 120.230 120.230 121.624 -1.394 RESID 99 (Q): HA 4.183 4.183 4.156 0.027 RESID 99 (Q): C 176.660 176.660 174.905 1.755 RESID 99 (Q): CA 57.080 57.080 56.573 0.507 RESID 99 (Q): CB 28.990 28.990 29.050 -0.060 RESID 99 (Q): H 8.174 8.174 7.878 0.296 RESID 100 (T): N 117.080 117.080 115.972 1.108 RESID 100 (T): HA 4.784 4.784 4.464 0.320 RESID 100 (T): C 174.540 174.540 173.258 1.282 RESID 100 (T): CA 59.870 59.870 59.925 -0.055 RESID 100 (T): CB 71.920 71.920 70.789 1.131 RESID 100 (T): H 8.241 8.241 8.033 0.208 RESID 101 (L): N 120.720 120.720 125.603 -4.883 RESID 101 (L): HA 4.639 4.639 5.281 -0.642 RESID 101 (L): C 177.930 177.930 174.932 2.998 RESID 101 (L): CA 54.660 54.660 53.835 0.825 RESID 101 (L): CB 44.480 44.480 44.938 -0.458 RESID 101 (L): H 8.809 8.809 9.191 -0.382 RESID 102 (R): N 124.040 124.040 124.563 -0.523 RESID 102 (R): HA 4.971 4.971 4.728 0.243 RESID 102 (R): C 174.500 174.500 173.557 0.943 RESID 102 (R): CA 54.710 54.710 53.945 0.765 RESID 102 (R): CB 32.000 32.000 32.847 -0.847 RESID 102 (R): H 8.327 8.327 9.268 -0.941 RESID 103 (L): N 125.780 125.780 125.819 -0.039 RESID 103 (L): HA 5.370 5.370 4.766 0.604 RESID 103 (L): C 174.660 174.660 175.445 -0.785 RESID 103 (L): CA 54.660 54.660 54.098 0.562 RESID 103 (L): CB 44.780 44.780 42.482 2.298 RESID 103 (L): H 8.825 8.825 8.603 0.222 RESID 104 (E): N 119.100 119.100 121.923 -2.823 RESID 104 (E): HA 4.509 4.509 4.250 0.259 RESID 104 (E): C 175.110 175.110 175.112 -0.002 RESID 104 (E): CA 53.440 53.440 53.166 0.274 RESID 104 (E): CB 34.020 34.020 33.478 0.542 RESID 104 (E): H 8.348 8.348 7.864 0.484 RESID 105 (F): N 121.070 121.070 120.722 0.348 RESID 105 (F): HA 4.611 4.611 4.579 0.032 RESID 105 (F): C 177.060 177.060 176.549 0.511 RESID 105 (F): CA 61.190 61.190 59.028 2.162 RESID 105 (F): CB 39.180 39.180 39.718 -0.538 RESID 105 (F): H 9.227 9.227 8.488 0.739 RESID 106 (A): N 124.890 124.890 127.490 -2.600 RESID 106 (A): HA 4.425 4.425 4.922 -0.497 RESID 106 (A): C 175.860 175.860 177.119 -1.259 RESID 106 (A): CA 51.280 51.280 52.028 -0.748 RESID 106 (A): CB 19.750 19.750 20.526 -0.775 RESID 106 (A): H 9.567 9.567 8.590 0.977 RESID 107 (K): N 117.510 117.510 118.645 -1.135 RESID 107 (K): HA 4.172 4.172 4.316 -0.144 RESID 107 (K): C 176.060 176.060 175.736 0.324 RESID 107 (K): CA 57.150 57.150 57.541 -0.391 RESID 107 (K): CB 32.500 32.500 32.555 -0.055 RESID 107 (K): H 8.581 8.581 8.537 0.044 RESID 108 (A): N 118.700 118.700 122.565 -3.865 RESID 108 (A): HA 4.374 4.374 4.451 -0.077 RESID 108 (A): C 176.650 176.650 175.757 0.893 RESID 108 (A): CA 50.870 50.870 51.675 -0.805 RESID 108 (A): CB 21.520 21.520 20.918 0.603 RESID 108 (A): H 7.731 7.731 7.501 0.230 RESID 109 (N): N 116.530 116.530 121.098 -4.568 RESID 109 (N): HA 4.973 4.973 4.629 0.344 RESID 109 (N): C 175.940 175.940 175.229 0.711 RESID 109 (N): CA 53.130 53.130 53.161 -0.031 RESID 109 (N): CB 38.670 38.670 38.802 -0.132 RESID 109 (N): H 8.936 8.936 8.344 0.592 RESID 110 (T): N 116.260 116.260 118.067 -1.807 RESID 110 (T): HA 4.153 4.153 4.317 -0.164 RESID 110 (T): C 173.240 173.240 174.194 -0.954 RESID 110 (T): CA 61.990 61.990 60.394 1.596 RESID 110 (T): CB 69.830 69.830 70.020 -0.190 RESID 110 (T): H 7.437 7.437 8.146 -0.709 RESID 111 (K): N 124.500 124.500 127.871 -3.371 RESID 111 (K): HA 4.247 4.247 4.282 -0.035 RESID 111 (K): C 176.140 176.140 176.494 -0.354 RESID 111 (K): CA 55.930 55.930 56.161 -0.231 RESID 111 (K): CB 32.700 32.700 32.630 0.070 RESID 111 (K): H 8.248 8.248 8.518 -0.270 RESID 112 (M): N 122.000 122.000 121.533 0.467 RESID 112 (M): HA 4.408 4.408 4.282 0.126 RESID 112 (M): C 175.550 175.550 176.239 -0.689 RESID 112 (M): CA 54.780 54.780 56.388 -1.608 RESID 112 (M): CB 33.280 33.280 32.179 1.101 RESID 112 (M): H 8.290 8.290 8.569 -0.279 RESID 113 (A): N 125.150 125.150 122.829 2.321 RESID 113 (A): HA 4.256 4.256 4.301 -0.045 RESID 113 (A): C 177.580 177.580 176.697 0.883 RESID 113 (A): CA 52.470 52.470 51.598 0.872 RESID 113 (A): CB 19.140 19.140 17.514 1.626 RESID 113 (A): H 8.213 8.213 7.930 0.283 RESID 114 (K): N 120.740 120.740 124.575 -3.835 RESID 114 (K): HA 4.256 4.256 4.329 -0.073 RESID 114 (K): C 176.790 176.790 176.054 0.736 RESID 114 (K): CA 56.340 56.340 56.139 0.202 RESID 114 (K): CB 32.870 32.870 32.603 0.267 RESID 114 (K): H 8.261 8.261 7.869 0.392 RESID 115 (S): N 116.780 116.780 119.586 -2.806 RESID 115 (S): HA 4.393 4.393 4.538 -0.145 RESID 115 (S): C 174.710 174.710 174.068 0.642 RESID 115 (S): CA 58.410 58.410 58.457 -0.047 RESID 115 (S): CB 63.870 63.870 64.040 -0.170 RESID 115 (S): H 8.268 8.268 8.500 -0.232 RESID 116 (K): N 123.210 123.210 125.575 -2.365 RESID 116 (K): HA 4.291 4.291 4.480 -0.189 RESID 116 (K): C 176.400 176.400 175.710 0.690 RESID 116 (K): CA 56.330 56.330 56.264 0.067 RESID 116 (K): CB 32.710 32.710 33.492 -0.782 RESID 116 (K): H 8.346 8.346 8.377 -0.031 RESID 117 (L): N 122.470 122.470 125.586 -3.116 RESID 117 (L): HA 4.276 4.276 4.718 -0.442 RESID 117 (L): C 177.080 177.080 176.115 0.965 RESID 117 (L): CA 55.050 55.050 56.611 -1.561 RESID 117 (L): CB 42.210 42.210 42.467 -0.257 RESID 117 (L): H 8.093 8.093 8.665 -0.572 N HA C CA CB H RESID 28 (E): -1.279 -0.113 -0.152 -0.098 1.544 -0.177 RESID 29 (E): 1.490 -0.191 0.550 1.034 -0.079 0.616 RESID 30 (V): 4.384 -0.253 -0.756 1.300 0.407 0.284 RESID 31 (R): -3.039 0.047 -4.289 -3.135 -1.740 0.028 RESID 32 (T): -1.968 -0.021 -0.030 -1.951 1.136 -1.034 RESID 33 (L): -0.943 -0.462 -0.265 -0.763 -1.144 0.424 RESID 34 (F): 2.219 0.038 0.282 0.642 2.256 0.244 RESID 35 (V): -1.625 -0.011 -2.120 -1.036 2.078 0.119 RESID 36 (S): -2.461 0.066 -1.577 0.076 -0.707 -0.003 RESID 37 (G): -0.432 ----- 0.443 0.350 ----- -0.094 RESID 38 (L): -2.597 -0.037 ----- -1.774 ----- -0.499 RESID 39 (P): ----- 0.290 -0.044 -0.459 -0.067 ----- RESID 40 (V): -3.574 -0.235 0.534 1.233 0.165 -0.181 RESID 41 (D): -0.295 0.019 -0.010 -1.112 -0.756 -0.148 RESID 42 (I): 1.159 -0.357 -2.492 -0.519 1.156 -0.370 RESID 43 (K): -1.097 0.249 ----- 0.476 ----- -0.568 RESID 44 (P): ----- -0.153 2.352 1.238 -0.080 ----- RESID 45 (R): -1.931 -0.111 -1.758 0.307 1.684 0.215 RESID 46 (E): -1.637 -0.168 -0.326 0.885 1.361 0.283 RESID 47 (L): -3.976 0.075 -0.463 -0.393 0.025 -0.504 RESID 48 (Y): -0.840 0.138 -1.189 -1.471 -1.910 -0.700 RESID 49 (L): -0.240 -0.704 0.401 0.101 1.250 -0.151 RESID 50 (L): -2.010 -0.386 -1.139 -0.127 0.062 -0.149 RESID 51 (F): -4.339 0.129 -1.586 0.120 1.246 -0.500 RESID 52 (R): -0.142 -0.368 ----- -0.437 ----- 0.119 RESID 53 (P): ----- 0.029 -0.577 0.106 -0.521 ----- RESID 54 (F): -1.149 -0.374 0.534 2.332 0.829 -0.100 RESID 55 (K): 1.858 -0.146 0.999 0.277 0.902 0.669 RESID 56 (G): 2.119 ----- 0.757 0.113 ----- 0.668 RESID 57 (Y): -2.280 -0.421 0.294 0.070 0.195 -0.475 RESID 58 (E): 0.345 0.037 -0.065 -0.739 0.561 -0.115 RESID 59 (G): -1.196 ----- -1.767 0.847 ----- -0.973 RESID 60 (S): -5.257 0.174 -1.146 0.382 0.292 -0.107 RESID 61 (L): -6.451 -0.014 -0.723 0.865 0.958 -0.112 RESID 62 (I): -3.009 0.165 -0.461 0.652 1.684 0.007 RESID 63 (K): -1.632 0.006 0.049 0.196 1.704 0.017 RESID 64 (L): -2.815 0.300 1.269 -0.935 0.491 -0.143 RESID 65 (T): -6.184 -0.012 -0.046 0.006 0.050 0.878 RESID 66 (A): -0.191 0.055 -1.279 -0.984 -0.637 0.216 RESID 67 (R): -2.183 -0.276 0.200 0.934 -1.504 0.061 RESID 68 (Q): 3.636 0.316 ----- 0.346 ----- 0.584 RESID 69 (P): ----- -0.069 -1.351 0.567 0.146 ----- RESID 70 (V): -1.363 0.050 -0.479 0.097 1.354 -0.019 RESID 71 (G): -2.275 ----- -1.705 0.322 ----- 0.112 RESID 72 (F): -6.570 0.331 -0.388 -0.758 2.600 -0.388 RESID 73 (V): -3.308 0.177 -2.275 -1.270 1.563 -0.226 RESID 74 (I): -0.131 0.362 -1.290 0.676 -4.260 -0.233 RESID 75 (F): -1.377 0.256 -1.132 -2.168 3.207 -0.888 RESID 76 (D): -1.154 -0.289 0.216 -1.234 -1.429 0.446 RESID 77 (S): 2.475 0.031 -0.967 -0.611 0.728 -0.007 RESID 78 (R): 3.127 -0.282 -0.564 0.606 0.514 0.458 RESID 79 (A): -1.201 -0.093 1.742 1.056 -0.172 0.214 RESID 80 (G): 1.287 ----- 0.261 0.827 ----- 0.604 RESID 81 (A): -0.615 -0.668 -0.453 -0.689 -0.548 -0.908 RESID 82 (E): 0.410 -0.047 -0.522 0.277 0.821 0.168 RESID 83 (A): -2.102 -0.042 1.318 0.367 0.023 0.112 RESID 84 (A): -0.725 -1.036 -1.261 -0.354 0.520 -0.854 RESID 85 (K): 0.895 -0.267 -1.037 0.360 0.317 -0.221 RESID 86 (N): -2.921 -0.187 1.210 -0.087 -0.233 0.314 RESID 87 (A): -1.318 0.073 1.136 0.090 0.498 0.261 RESID 88 (L): -2.689 0.012 0.254 -0.038 2.045 -0.567 RESID 89 (N): -0.018 -0.164 1.230 2.312 1.071 -0.074 RESID 90 (G): 0.095 ----- 0.682 0.935 ----- -0.227 RESID 91 (I): -5.638 0.262 1.334 0.651 -0.433 0.037 RESID 92 (R): -9.033 0.063 -0.511 0.265 0.301 -0.333 RESID 93 (F): 1.789 -0.160 -3.681 0.951 0.690 -0.394 RESID 94 (D): -4.115 -0.062 ----- -3.162 ----- -0.065 RESID 95 (P): ----- -0.501 0.882 -1.007 0.042 ----- RESID 96 (E): -0.900 -0.026 -1.171 -0.703 0.474 -0.495 RESID 97 (N): 3.890 0.106 ----- -0.081 ----- 0.373 RESID 98 (P): ----- -0.133 -0.094 -0.565 0.126 ----- RESID 99 (Q): -1.394 0.027 1.755 0.507 -0.060 0.296 RESID 100 (T): 1.108 0.320 1.282 -0.055 1.131 0.208 RESID 101 (L): -4.883 -0.642 2.998 0.825 -0.458 -0.382 RESID 102 (R): -0.523 0.243 0.943 0.765 -0.847 -0.941 RESID 103 (L): -0.039 0.604 -0.785 0.562 2.298 0.222 RESID 104 (E): -2.823 0.259 -0.002 0.274 0.542 0.484 RESID 105 (F): 0.348 0.032 0.511 2.162 -0.538 0.739 RESID 106 (A): -2.600 -0.497 -1.259 -0.748 -0.775 0.977 RESID 107 (K): -1.135 -0.144 0.324 -0.391 -0.055 0.044 RESID 108 (A): -3.865 -0.077 0.893 -0.805 0.603 0.230 RESID 109 (N): -4.568 0.344 0.711 -0.031 -0.132 0.592 RESID 110 (T): -1.807 -0.164 -0.954 1.596 -0.190 -0.709 RESID 111 (K): -3.371 -0.035 -0.354 -0.231 0.070 -0.270 RESID 112 (M): 0.467 0.126 -0.689 -1.608 1.101 -0.279 RESID 113 (A): 2.321 -0.045 0.883 0.872 1.626 0.283 RESID 114 (K): -3.835 -0.073 0.736 0.202 0.267 0.392 RESID 115 (S): -2.806 -0.145 0.642 -0.047 -0.170 -0.232 RESID 116 (K): -2.365 -0.189 0.690 0.067 -0.782 -0.031 RESID 117 (L): -3.116 -0.442 0.965 -1.561 -0.257 -0.572 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 84 Average Difference: 1.404 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 97 Average Difference: 0.053 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 85 Average Difference: 0.176 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 91 Average Difference: 0.007 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 79 Average Difference: -0.326 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 84 Average Difference: 0.041 +/- 0.443 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.594 -0.228 RESID 27 (E): C 176.230 176.230 175.479 0.751 RESID 27 (E): CA 56.240 56.240 55.701 0.539 RESID 27 (E): CB 30.720 30.720 31.491 -0.771 RESID 28 (E): N 122.500 122.500 120.952 1.548 RESID 28 (E): HA 4.262 4.262 4.261 0.001 RESID 28 (E): C 175.860 175.860 175.976 -0.116 RESID 28 (E): CA 56.360 56.360 56.845 -0.485 RESID 28 (E): CB 30.510 30.510 29.200 1.310 RESID 28 (E): H 8.521 8.521 8.700 -0.179 RESID 29 (E): N 123.290 123.290 123.337 -0.047 RESID 29 (E): HA 4.231 4.231 4.462 -0.231 RESID 29 (E): C 176.740 176.740 174.868 1.872 RESID 29 (E): CA 56.360 56.360 54.588 1.772 RESID 29 (E): CB 30.840 30.840 33.304 -2.464 RESID 29 (E): H 8.521 8.521 8.326 0.195 RESID 30 (V): N 125.640 125.640 120.962 4.678 RESID 30 (V): HA 3.807 3.807 3.974 -0.167 RESID 30 (V): C 175.110 175.110 175.256 -0.146 RESID 30 (V): CA 65.080 65.080 63.157 1.923 RESID 30 (V): CB 31.330 31.330 31.867 -0.537 RESID 30 (V): H 8.715 8.715 8.391 0.324 RESID 31 (R): N 124.730 124.730 127.039 -2.309 RESID 31 (R): HA 4.674 4.674 4.475 0.199 RESID 31 (R): C 172.600 172.600 176.895 -4.295 RESID 31 (R): CA 54.580 54.580 57.472 -2.893 RESID 31 (R): CB 29.750 29.750 31.409 -1.659 RESID 31 (R): H 9.378 9.378 9.242 0.136 RESID 32 (T): N 115.380 115.380 117.665 -2.285 RESID 32 (T): HA 5.471 5.471 5.480 -0.009 RESID 32 (T): C 173.810 173.810 173.757 0.053 RESID 32 (T): CA 61.250 61.250 62.645 -1.395 RESID 32 (T): CB 71.360 71.360 69.825 1.535 RESID 32 (T): H 7.144 7.144 8.019 -0.875 RESID 33 (L): N 124.600 124.600 124.352 0.248 RESID 33 (L): HA 4.927 4.927 5.330 -0.403 RESID 33 (L): C 174.960 174.960 174.673 0.287 RESID 33 (L): CA 52.890 52.890 52.996 -0.106 RESID 33 (L): CB 44.910 44.910 44.653 0.257 RESID 33 (L): H 9.701 9.701 9.188 0.513 RESID 34 (F): N 122.600 122.600 120.039 2.561 RESID 34 (F): HA 5.089 5.089 5.052 0.037 RESID 34 (F): C 174.530 174.530 174.091 0.439 RESID 34 (F): CA 55.740 55.740 54.776 0.964 RESID 34 (F): CB 41.410 41.410 39.446 1.964 RESID 34 (F): H 9.411 9.411 9.208 0.203 RESID 35 (V): N 127.050 127.050 127.697 -0.647 RESID 35 (V): HA 4.726 4.726 4.261 0.465 RESID 35 (V): C 173.520 173.520 175.468 -1.948 RESID 35 (V): CA 60.650 60.650 62.092 -1.442 RESID 35 (V): CB 34.170 34.170 31.298 2.872 RESID 35 (V): H 8.878 8.878 8.665 0.213 RESID 36 (S): N 120.260 120.260 122.492 -2.232 RESID 36 (S): HA 4.876 4.876 4.667 0.209 RESID 36 (S): C 173.170 173.170 174.755 -1.585 RESID 36 (S): CA 56.700 56.700 56.677 0.023 RESID 36 (S): CB 65.440 65.440 65.719 -0.279 RESID 36 (S): H 8.964 8.964 8.859 0.105 RESID 37 (G): N 108.690 108.690 108.341 0.349 RESID 37 (G): C 174.150 174.150 173.061 1.089 RESID 37 (G): CA 45.530 45.530 45.424 0.106 RESID 37 (G): H 8.567 8.567 9.334 -0.767 RESID 38 (L): N 118.640 118.640 120.245 -1.605 RESID 38 (L): HA 3.901 3.901 4.365 -0.464 RESID 38 (L): CA 51.410 51.410 50.826 0.584 RESID 38 (L): H 7.426 7.426 7.427 -0.001 RESID 39 (P): HA 4.550 4.550 4.529 0.021 RESID 39 (P): C 177.540 177.540 177.519 0.021 RESID 39 (P): CA 62.130 62.130 61.574 0.556 RESID 39 (P): CB 32.210 32.210 32.956 -0.746 RESID 40 (V): N 114.990 114.990 118.423 -3.433 RESID 40 (V): HA 3.684 3.684 3.832 -0.148 RESID 40 (V): C 175.650 175.650 175.621 0.029 RESID 40 (V): CA 64.460 64.460 63.672 0.788 RESID 40 (V): CB 31.730 31.730 31.794 -0.064 RESID 40 (V): H 8.311 8.311 8.571 -0.260 RESID 41 (D): N 117.410 117.410 117.117 0.293 RESID 41 (D): HA 4.684 4.684 4.641 0.043 RESID 41 (D): C 176.140 176.140 175.988 0.152 RESID 41 (D): CA 51.800 51.800 53.149 -1.349 RESID 41 (D): CB 39.680 39.680 40.728 -1.048 RESID 41 (D): H 7.809 7.809 7.966 -0.157 RESID 42 (I): N 119.180 119.180 122.135 -2.955 RESID 42 (I): HA 4.084 4.084 4.400 -0.316 RESID 42 (I): C 173.940 173.940 175.801 -1.861 RESID 42 (I): CA 60.770 60.770 60.778 -0.008 RESID 42 (I): CB 38.740 38.740 37.605 1.135 RESID 42 (I): H 7.098 7.098 7.463 -0.365 RESID 43 (K): N 126.520 126.520 132.161 -5.641 RESID 43 (K): HA 4.993 4.993 4.960 0.033 RESID 43 (K): CA 53.600 53.600 52.784 0.816 RESID 43 (K): H 8.963 8.963 9.757 -0.794 RESID 44 (P): HA 4.100 4.100 4.384 -0.284 RESID 44 (P): C 180.110 180.110 177.491 2.619 RESID 44 (P): CA 66.690 66.690 65.129 1.561 RESID 44 (P): CB 31.810 31.810 32.098 -0.288 RESID 45 (R): N 115.440 115.440 116.605 -1.165 RESID 45 (R): HA 4.243 4.243 4.333 -0.090 RESID 45 (R): C 176.200 176.200 177.711 -1.511 RESID 45 (R): CA 58.550 58.550 58.147 0.403 RESID 45 (R): CB 30.420 30.420 28.829 1.591 RESID 45 (R): H 8.922 8.922 8.592 0.330 RESID 46 (E): N 119.720 119.720 121.529 -1.809 RESID 46 (E): HA 4.038 4.038 4.155 -0.117 RESID 46 (E): C 178.820 178.820 179.176 -0.356 RESID 46 (E): CA 60.210 60.210 59.431 0.778 RESID 46 (E): CB 30.880 30.880 29.436 1.444 RESID 46 (E): H 8.340 8.340 8.029 0.311 RESID 47 (L): N 115.570 115.570 119.304 -3.734 RESID 47 (L): HA 4.373 4.373 4.160 0.213 RESID 47 (L): C 178.380 178.380 178.731 -0.351 RESID 47 (L): CA 57.520 57.520 57.840 -0.320 RESID 47 (L): CB 41.680 41.680 41.795 -0.115 RESID 47 (L): H 7.196 7.196 7.817 -0.621 RESID 48 (Y): N 119.670 119.670 120.351 -0.681 RESID 48 (Y): HA 4.209 4.209 3.941 0.268 RESID 48 (Y): C 176.380 176.380 177.719 -1.339 RESID 48 (Y): CA 60.630 60.630 61.938 -1.308 RESID 48 (Y): CB 36.630 36.630 38.400 -1.770 RESID 48 (Y): H 6.816 6.816 7.493 -0.677 RESID 49 (L): N 118.190 118.190 118.749 -0.559 RESID 49 (L): HA 3.202 3.202 3.893 -0.691 RESID 49 (L): C 179.030 179.030 179.623 -0.593 RESID 49 (L): CA 57.740 57.740 57.669 0.071 RESID 49 (L): CB 43.230 43.230 41.622 1.608 RESID 49 (L): H 8.129 8.129 8.566 -0.437 RESID 50 (L): N 117.130 117.130 120.808 -3.678 RESID 50 (L): HA 3.710 3.710 4.019 -0.309 RESID 50 (L): C 176.420 176.420 177.868 -1.448 RESID 50 (L): CA 57.290 57.290 57.716 -0.426 RESID 50 (L): CB 42.640 42.640 42.218 0.422 RESID 50 (L): H 7.543 7.543 7.827 -0.284 RESID 51 (F): N 110.420 110.420 114.868 -4.448 RESID 51 (F): HA 4.660 4.660 4.655 0.005 RESID 51 (F): C 175.110 175.110 177.061 -1.951 RESID 51 (F): CA 59.640 59.640 58.741 0.899 RESID 51 (F): CB 40.250 40.250 38.047 2.203 RESID 51 (F): H 7.439 7.439 8.295 -0.856 RESID 52 (R): N 120.680 120.680 120.658 0.022 RESID 52 (R): HA 3.743 3.743 4.019 -0.276 RESID 52 (R): CA 59.920 59.920 58.769 1.151 RESID 52 (R): H 7.865 7.865 7.256 0.609 RESID 53 (P): HA 4.202 4.202 4.386 -0.184 RESID 53 (P): C 176.600 176.600 176.130 0.470 RESID 53 (P): CA 64.540 64.540 62.954 1.586 RESID 53 (P): CB 30.960 30.960 31.509 -0.549 RESID 54 (F): N 117.470 117.470 121.664 -4.194 RESID 54 (F): HA 4.256 4.256 4.695 -0.439 RESID 54 (F): C 175.500 175.500 175.220 0.280 RESID 54 (F): CA 59.200 59.200 56.918 2.282 RESID 54 (F): CB 38.680 38.680 40.128 -1.448 RESID 54 (F): H 7.943 7.943 7.732 0.211 RESID 55 (K): N 126.460 126.460 126.604 -0.144 RESID 55 (K): HA 4.153 4.153 4.445 -0.292 RESID 55 (K): C 177.900 177.900 176.370 1.530 RESID 55 (K): CA 58.040 58.040 56.487 1.553 RESID 55 (K): CB 32.530 32.530 31.660 0.870 RESID 55 (K): H 8.571 8.571 8.757 -0.186 RESID 56 (G): N 112.780 112.780 111.511 1.269 RESID 56 (G): C 174.830 174.830 173.436 1.394 RESID 56 (G): CA 45.150 45.150 44.689 0.461 RESID 56 (G): H 9.045 9.045 8.523 0.522 RESID 57 (Y): N 121.700 121.700 123.307 -1.607 RESID 57 (Y): HA 3.076 3.076 3.230 -0.154 RESID 57 (Y): C 175.260 175.260 175.005 0.255 RESID 57 (Y): CA 59.650 59.650 58.766 0.884 RESID 57 (Y): CB 38.190 38.190 37.313 0.877 RESID 57 (Y): H 7.560 7.560 7.208 0.352 RESID 58 (E): N 128.500 128.500 127.342 1.158 RESID 58 (E): HA 4.268 4.268 4.199 0.069 RESID 58 (E): C 175.700 175.700 176.056 -0.356 RESID 58 (E): CA 56.340 56.340 56.850 -0.510 RESID 58 (E): CB 31.730 31.730 31.403 0.327 RESID 58 (E): H 8.356 8.356 8.547 -0.191 RESID 59 (G): N 104.920 104.920 107.083 -2.163 RESID 59 (G): C 170.310 170.310 171.963 -1.653 RESID 59 (G): CA 45.530 45.530 45.049 0.481 RESID 59 (G): H 6.411 6.411 7.247 -0.836 RESID 60 (S): N 110.020 110.020 115.111 -5.091 RESID 60 (S): HA 5.468 5.468 5.338 0.130 RESID 60 (S): C 172.470 172.470 173.277 -0.807 RESID 60 (S): CA 57.170 57.170 57.308 -0.138 RESID 60 (S): CB 66.610 66.610 66.678 -0.068 RESID 60 (S): H 8.280 8.280 8.263 0.017 RESID 61 (L): N 118.490 118.490 125.302 -6.812 RESID 61 (L): HA 4.743 4.743 4.734 0.009 RESID 61 (L): C 174.600 174.600 175.377 -0.777 RESID 61 (L): CA 54.680 54.680 54.211 0.469 RESID 61 (L): CB 45.380 45.380 44.993 0.387 RESID 61 (L): H 8.953 8.953 9.161 -0.208 RESID 62 (I): N 120.760 120.760 123.519 -2.759 RESID 62 (I): HA 4.917 4.917 4.963 -0.046 RESID 62 (I): C 175.600 175.600 176.156 -0.556 RESID 62 (I): CA 59.490 59.490 58.981 0.509 RESID 62 (I): CB 39.920 39.920 38.732 1.188 RESID 62 (I): H 8.639 8.639 8.560 0.079 RESID 63 (K): N 127.240 127.240 128.066 -0.826 RESID 63 (K): HA 4.702 4.702 4.718 -0.016 RESID 63 (K): C 174.700 174.700 174.562 0.138 RESID 63 (K): CA 54.550 54.550 54.298 0.252 RESID 63 (K): CB 35.490 35.490 34.437 1.053 RESID 63 (K): H 9.145 9.145 9.099 0.046 RESID 64 (L): N 124.700 124.700 128.278 -3.578 RESID 64 (L): HA 4.702 4.702 4.545 0.157 RESID 64 (L): C 177.470 177.470 176.218 1.252 RESID 64 (L): CA 54.590 54.590 55.038 -0.448 RESID 64 (L): CB 42.420 42.420 41.572 0.848 RESID 64 (L): H 8.648 8.648 8.799 -0.151 RESID 65 (T): N 116.860 116.860 122.772 -5.912 RESID 65 (T): HA 4.521 4.521 4.589 -0.068 RESID 65 (T): C 174.160 174.160 174.077 0.083 RESID 65 (T): CA 60.990 60.990 60.604 0.386 RESID 65 (T): CB 70.630 70.630 70.544 0.086 RESID 65 (T): H 8.330 8.330 7.935 0.395 RESID 66 (A): N 127.310 127.310 126.958 0.352 RESID 66 (A): HA 4.170 4.170 4.156 0.014 RESID 66 (A): C 177.060 177.060 178.595 -1.535 RESID 66 (A): CA 53.590 53.590 54.306 -0.716 RESID 66 (A): CB 18.060 18.060 18.842 -0.782 RESID 66 (A): H 8.834 8.834 8.532 0.302 RESID 67 (R): N 113.660 113.660 118.486 -4.826 RESID 67 (R): HA 4.064 4.064 4.266 -0.202 RESID 67 (R): C 175.400 175.400 175.511 -0.111 RESID 67 (R): CA 57.310 57.310 57.221 0.089 RESID 67 (R): CB 29.770 29.770 30.842 -1.072 RESID 67 (R): H 8.335 8.335 8.464 -0.129 RESID 68 (Q): N 118.790 118.790 115.981 2.809 RESID 68 (Q): HA 4.815 4.815 4.702 0.113 RESID 68 (Q): CA 53.280 53.280 52.308 0.972 RESID 68 (Q): H 7.832 7.832 7.643 0.189 RESID 69 (P): HA 4.846 4.846 4.669 0.177 RESID 69 (P): C 175.480 175.480 176.536 -1.056 RESID 69 (P): CA 62.900 62.900 62.806 0.095 RESID 69 (P): CB 32.450 32.450 31.157 1.293 RESID 70 (V): N 117.700 117.700 121.302 -3.602 RESID 70 (V): HA 4.542 4.542 4.152 0.390 RESID 70 (V): C 174.470 174.470 175.239 -0.769 RESID 70 (V): CA 60.040 60.040 60.219 -0.179 RESID 70 (V): CB 34.920 34.920 32.569 2.351 RESID 70 (V): H 8.722 8.722 8.497 0.225 RESID 71 (G): N 107.930 107.930 110.189 -2.259 RESID 71 (G): C 171.000 171.000 172.579 -1.579 RESID 71 (G): CA 43.990 43.990 43.835 0.155 RESID 71 (G): H 8.716 8.716 8.535 0.181 RESID 72 (F): N 119.400 119.400 126.266 -6.866 RESID 72 (F): HA 5.635 5.635 5.043 0.592 RESID 72 (F): C 175.350 175.350 175.437 -0.087 RESID 72 (F): CA 56.830 56.830 58.053 -1.223 RESID 72 (F): CB 42.110 42.110 39.682 2.428 RESID 72 (F): H 8.934 8.934 9.438 -0.504 RESID 73 (V): N 122.000 122.000 125.326 -3.326 RESID 73 (V): HA 4.563 4.563 4.479 0.084 RESID 73 (V): C 172.930 172.930 175.067 -2.137 RESID 73 (V): CA 60.760 60.760 61.944 -1.184 RESID 73 (V): CB 34.570 34.570 33.320 1.250 RESID 73 (V): H 8.934 8.934 9.126 -0.192 RESID 74 (I): N 128.000 128.000 127.873 0.127 RESID 74 (I): HA 4.867 4.867 4.553 0.315 RESID 74 (I): C 173.700 173.700 174.970 -1.270 RESID 74 (I): CA 60.880 60.880 60.188 0.692 RESID 74 (I): CB 33.400 33.400 38.148 -4.748 RESID 74 (I): H 8.702 8.702 8.894 -0.192 RESID 75 (F): N 125.200 125.200 127.366 -2.166 RESID 75 (F): HA 5.147 5.147 5.203 -0.056 RESID 75 (F): C 175.880 175.880 176.656 -0.776 RESID 75 (F): CA 56.220 56.220 57.016 -0.796 RESID 75 (F): CB 44.680 44.680 41.658 3.022 RESID 75 (F): H 8.200 8.200 9.030 -0.830 RESID 76 (D): N 119.150 119.150 120.602 -1.452 RESID 76 (D): HA 4.277 4.277 4.597 -0.320 RESID 76 (D): C 176.020 176.020 176.012 0.008 RESID 76 (D): CA 55.580 55.580 56.982 -1.402 RESID 76 (D): CB 40.520 40.520 41.646 -1.126 RESID 76 (D): H 9.400 9.400 8.830 0.570 RESID 77 (S): N 111.280 111.280 109.958 1.322 RESID 77 (S): HA 4.683 4.683 4.683 -0.000 RESID 77 (S): C 173.670 173.670 174.506 -0.836 RESID 77 (S): CA 56.620 56.620 57.825 -1.205 RESID 77 (S): CB 66.470 66.470 66.391 0.079 RESID 77 (S): H 7.804 7.804 7.844 -0.040 RESID 78 (R): N 125.240 125.240 123.332 1.908 RESID 78 (R): HA 4.030 4.030 4.369 -0.339 RESID 78 (R): C 177.710 177.710 178.042 -0.332 RESID 78 (R): CA 59.870 59.870 59.113 0.757 RESID 78 (R): CB 29.800 29.800 29.351 0.449 RESID 78 (R): H 9.348 9.348 9.118 0.230 RESID 79 (A): N 120.700 120.700 121.351 -0.651 RESID 79 (A): HA 4.200 4.200 4.694 -0.494 RESID 79 (A): C 181.360 181.360 179.504 1.856 RESID 79 (A): CA 55.280 55.280 54.315 0.965 RESID 79 (A): CB 18.150 18.150 18.510 -0.360 RESID 79 (A): H 8.660 8.660 8.563 0.097 RESID 80 (G): N 107.500 107.500 106.177 1.323 RESID 80 (G): C 175.710 175.710 175.342 0.368 RESID 80 (G): CA 46.790 46.790 46.000 0.790 RESID 80 (G): H 8.161 8.161 7.758 0.403 RESID 81 (A): N 124.650 124.650 124.869 -0.219 RESID 81 (A): HA 2.576 2.576 3.089 -0.513 RESID 81 (A): C 178.570 178.570 178.972 -0.402 RESID 81 (A): CA 54.220 54.220 54.799 -0.579 RESID 81 (A): CB 18.180 18.180 18.482 -0.302 RESID 81 (A): H 7.298 7.298 7.798 -0.500 RESID 82 (E): N 118.890 118.890 117.468 1.422 RESID 82 (E): HA 3.731 3.731 3.808 -0.077 RESID 82 (E): C 177.800 177.800 178.221 -0.421 RESID 82 (E): CA 59.560 59.560 59.371 0.189 RESID 82 (E): CB 29.860 29.860 29.365 0.495 RESID 82 (E): H 8.930 8.930 8.731 0.199 RESID 83 (A): N 119.410 119.410 122.012 -2.602 RESID 83 (A): HA 4.117 4.117 4.191 -0.074 RESID 83 (A): C 180.810 180.810 179.659 1.151 RESID 83 (A): CA 54.890 54.890 54.451 0.439 RESID 83 (A): CB 18.150 18.150 17.920 0.230 RESID 83 (A): H 7.572 7.572 7.481 0.091 RESID 84 (A): N 120.280 120.280 120.929 -0.649 RESID 84 (A): HA 3.140 3.140 4.184 -1.044 RESID 84 (A): C 178.010 178.010 179.299 -1.289 RESID 84 (A): CA 54.730 54.730 55.148 -0.418 RESID 84 (A): CB 18.710 18.710 18.299 0.411 RESID 84 (A): H 6.950 6.950 7.876 -0.926 RESID 85 (K): N 118.040 118.040 117.737 0.303 RESID 85 (K): HA 3.588 3.588 3.814 -0.226 RESID 85 (K): C 177.700 177.700 178.803 -1.103 RESID 85 (K): CA 59.560 59.560 59.235 0.325 RESID 85 (K): CB 32.090 32.090 31.723 0.367 RESID 85 (K): H 8.042 8.042 8.153 -0.111 RESID 86 (N): N 114.630 114.630 118.531 -3.901 RESID 86 (N): HA 4.473 4.473 4.402 0.071 RESID 86 (N): C 177.320 177.320 176.462 0.858 RESID 86 (N): CA 55.070 55.070 55.466 -0.396 RESID 86 (N): CB 37.990 37.990 37.849 0.142 RESID 86 (N): H 8.087 8.087 8.236 -0.149 RESID 87 (A): N 120.200 120.200 120.530 -0.330 RESID 87 (A): HA 4.307 4.307 4.231 0.076 RESID 87 (A): C 179.630 179.630 178.783 0.847 RESID 87 (A): CA 54.300 54.300 54.041 0.259 RESID 87 (A): CB 20.180 20.180 19.672 0.508 RESID 87 (A): H 7.557 7.557 7.511 0.046 RESID 88 (L): N 114.210 114.210 117.020 -2.810 RESID 88 (L): HA 4.413 4.413 4.311 0.102 RESID 88 (L): C 176.580 176.580 176.631 -0.051 RESID 88 (L): CA 54.410 54.410 54.754 -0.344 RESID 88 (L): CB 44.330 44.330 42.411 1.919 RESID 88 (L): H 7.561 7.561 8.136 -0.575 RESID 89 (N): N 117.970 117.970 117.318 0.652 RESID 89 (N): HA 4.256 4.256 4.448 -0.192 RESID 89 (N): C 177.700 177.700 176.388 1.312 RESID 89 (N): CA 55.990 55.990 54.179 1.811 RESID 89 (N): CB 38.570 38.570 38.073 0.497 RESID 89 (N): H 7.550 7.550 7.831 -0.281 RESID 90 (G): N 112.220 112.220 112.417 -0.197 RESID 90 (G): C 174.360 174.360 173.667 0.693 RESID 90 (G): CA 45.760 45.760 44.731 1.029 RESID 90 (G): H 8.734 8.734 8.957 -0.223 RESID 91 (I): N 115.840 115.840 121.550 -5.710 RESID 91 (I): HA 4.476 4.476 4.245 0.231 RESID 91 (I): C 175.940 175.940 174.869 1.071 RESID 91 (I): CA 60.520 60.520 59.911 0.609 RESID 91 (I): CB 39.020 39.020 39.466 -0.446 RESID 91 (I): H 7.518 7.518 7.601 -0.083 RESID 92 (R): N 120.160 120.160 127.657 -7.497 RESID 92 (R): HA 4.477 4.477 4.196 0.281 RESID 92 (R): C 175.840 175.840 176.335 -0.495 RESID 92 (R): CA 56.660 56.660 56.829 -0.169 RESID 92 (R): CB 30.550 30.550 29.897 0.653 RESID 92 (R): H 8.461 8.461 8.826 -0.365 RESID 93 (F): N 126.780 126.780 125.497 1.283 RESID 93 (F): HA 4.057 4.057 4.347 -0.290 RESID 93 (F): C 171.620 171.620 175.108 -3.488 RESID 93 (F): CA 61.010 61.010 59.277 1.733 RESID 93 (F): CB 40.480 40.480 40.054 0.426 RESID 93 (F): H 8.443 8.443 8.354 0.089 RESID 94 (D): N 110.650 110.650 116.390 -5.740 RESID 94 (D): HA 4.869 4.869 4.914 -0.045 RESID 94 (D): CA 48.530 48.530 52.178 -3.648 RESID 94 (D): H 7.860 7.860 7.731 0.129 RESID 95 (P): HA 3.847 3.847 4.335 -0.488 RESID 95 (P): C 177.650 177.650 176.277 1.373 RESID 95 (P): CA 63.290 63.290 64.119 -0.829 RESID 95 (P): CB 32.090 32.090 32.394 -0.304 RESID 96 (E): N 115.270 115.270 116.794 -1.524 RESID 96 (E): HA 4.225 4.225 4.380 -0.155 RESID 96 (E): C 175.310 175.310 175.878 -0.568 RESID 96 (E): CA 56.170 56.170 56.072 0.098 RESID 96 (E): CB 30.000 30.000 29.205 0.795 RESID 96 (E): H 7.944 7.944 8.263 -0.319 RESID 97 (N): N 121.610 121.610 118.751 2.859 RESID 97 (N): HA 5.202 5.202 5.124 0.078 RESID 97 (N): CA 49.860 49.860 49.800 0.061 RESID 97 (N): H 8.190 8.190 7.607 0.583 RESID 98 (P): HA 4.169 4.169 4.375 -0.206 RESID 98 (P): C 176.940 176.940 176.218 0.722 RESID 98 (P): CA 63.290 63.290 63.929 -0.639 RESID 98 (P): CB 32.210 32.210 31.736 0.474 RESID 99 (Q): N 120.230 120.230 120.537 -0.307 RESID 99 (Q): HA 4.183 4.183 4.371 -0.188 RESID 99 (Q): C 176.660 176.660 174.553 2.107 RESID 99 (Q): CA 57.080 57.080 55.012 2.068 RESID 99 (Q): CB 28.990 28.990 28.949 0.041 RESID 99 (Q): H 8.174 8.174 8.136 0.038 RESID 100 (T): N 117.080 117.080 116.548 0.532 RESID 100 (T): HA 4.784 4.784 4.837 -0.053 RESID 100 (T): C 174.540 174.540 173.948 0.592 RESID 100 (T): CA 59.870 59.870 59.407 0.463 RESID 100 (T): CB 71.920 71.920 71.306 0.614 RESID 100 (T): H 8.241 8.241 8.255 -0.014 RESID 101 (L): N 120.720 120.720 124.759 -4.039 RESID 101 (L): HA 4.639 4.639 5.020 -0.381 RESID 101 (L): C 177.930 177.930 175.699 2.231 RESID 101 (L): CA 54.660 54.660 55.056 -0.396 RESID 101 (L): CB 44.480 44.480 42.767 1.712 RESID 101 (L): H 8.809 8.809 9.262 -0.453 RESID 102 (R): N 124.040 124.040 123.462 0.578 RESID 102 (R): HA 4.971 4.971 4.572 0.399 RESID 102 (R): C 174.500 174.500 173.512 0.988 RESID 102 (R): CA 54.710 54.710 54.664 0.045 RESID 102 (R): CB 32.000 32.000 32.112 -0.112 RESID 102 (R): H 8.327 8.327 9.023 -0.696 RESID 103 (L): N 125.780 125.780 128.884 -3.104 RESID 103 (L): HA 5.370 5.370 4.878 0.492 RESID 103 (L): C 174.660 174.660 175.518 -0.858 RESID 103 (L): CA 54.660 54.660 54.173 0.487 RESID 103 (L): CB 44.780 44.780 42.259 2.521 RESID 103 (L): H 8.825 8.825 8.571 0.254 RESID 104 (E): N 119.100 119.100 121.512 -2.412 RESID 104 (E): HA 4.509 4.509 4.222 0.287 RESID 104 (E): C 175.110 175.110 174.853 0.257 RESID 104 (E): CA 53.440 53.440 53.261 0.179 RESID 104 (E): CB 34.020 34.020 33.854 0.166 RESID 104 (E): H 8.348 8.348 7.696 0.652 RESID 105 (F): N 121.070 121.070 120.214 0.856 RESID 105 (F): HA 4.611 4.611 4.440 0.171 RESID 105 (F): C 177.060 177.060 176.400 0.660 RESID 105 (F): CA 61.190 61.190 59.334 1.855 RESID 105 (F): CB 39.180 39.180 39.563 -0.383 RESID 105 (F): H 9.227 9.227 8.509 0.718 RESID 106 (A): N 124.890 124.890 127.604 -2.714 RESID 106 (A): HA 4.425 4.425 4.756 -0.331 RESID 106 (A): C 175.860 175.860 177.207 -1.347 RESID 106 (A): CA 51.280 51.280 52.243 -0.963 RESID 106 (A): CB 19.750 19.750 20.274 -0.524 RESID 106 (A): H 9.567 9.567 8.537 1.030 RESID 107 (K): N 117.510 117.510 119.407 -1.897 RESID 107 (K): HA 4.172 4.172 4.264 -0.092 RESID 107 (K): C 176.060 176.060 175.582 0.478 RESID 107 (K): CA 57.150 57.150 57.569 -0.419 RESID 107 (K): CB 32.500 32.500 32.379 0.121 RESID 107 (K): H 8.581 8.581 8.673 -0.092 RESID 108 (A): N 118.700 118.700 121.017 -2.317 RESID 108 (A): HA 4.374 4.374 4.479 -0.105 RESID 108 (A): C 176.650 176.650 175.867 0.783 RESID 108 (A): CA 50.870 50.870 51.313 -0.443 RESID 108 (A): CB 21.520 21.520 20.616 0.905 RESID 108 (A): H 7.731 7.731 7.576 0.155 RESID 109 (N): N 116.530 116.530 122.766 -6.236 RESID 109 (N): HA 4.973 4.973 4.645 0.328 RESID 109 (N): C 175.940 175.940 174.900 1.040 RESID 109 (N): CA 53.130 53.130 52.912 0.218 RESID 109 (N): CB 38.670 38.670 38.892 -0.222 RESID 109 (N): H 8.936 8.936 8.485 0.451 RESID 110 (T): N 116.260 116.260 123.621 -7.361 RESID 110 (T): HA 4.153 4.153 4.349 -0.196 RESID 110 (T): C 173.240 173.240 173.787 -0.547 RESID 110 (T): CA 61.990 61.990 61.622 0.368 RESID 110 (T): CB 69.830 69.830 69.058 0.772 RESID 110 (T): H 7.437 7.437 8.462 -1.025 RESID 111 (K): N 124.500 124.500 128.118 -3.618 RESID 111 (K): HA 4.247 4.247 4.239 0.008 RESID 111 (K): C 176.140 176.140 177.009 -0.869 RESID 111 (K): CA 55.930 55.930 56.979 -1.049 RESID 111 (K): CB 32.700 32.700 32.515 0.185 RESID 111 (K): H 8.248 8.248 8.347 -0.099 RESID 112 (M): N 122.000 122.000 122.412 -0.412 RESID 112 (M): HA 4.408 4.408 4.268 0.140 RESID 112 (M): C 175.550 175.550 176.972 -1.422 RESID 112 (M): CA 54.780 54.780 57.389 -2.610 RESID 112 (M): CB 33.280 33.280 32.959 0.321 RESID 112 (M): H 8.290 8.290 8.542 -0.252 RESID 113 (A): N 125.150 125.150 122.345 2.805 RESID 113 (A): HA 4.256 4.256 4.441 -0.185 RESID 113 (A): C 177.580 177.580 176.478 1.102 RESID 113 (A): CA 52.470 52.470 51.286 1.184 RESID 113 (A): CB 19.140 19.140 19.104 0.036 RESID 113 (A): H 8.213 8.213 7.780 0.433 RESID 114 (K): N 120.740 120.740 125.519 -4.779 RESID 114 (K): HA 4.256 4.256 4.298 -0.042 RESID 114 (K): C 176.790 176.790 176.226 0.564 RESID 114 (K): CA 56.340 56.340 55.983 0.357 RESID 114 (K): CB 32.870 32.870 32.550 0.320 RESID 114 (K): H 8.261 8.261 8.627 -0.366 RESID 115 (S): N 116.780 116.780 121.960 -5.180 RESID 115 (S): HA 4.393 4.393 4.375 0.018 RESID 115 (S): C 174.710 174.710 173.925 0.785 RESID 115 (S): CA 58.410 58.410 58.857 -0.447 RESID 115 (S): CB 63.870 63.870 63.401 0.469 RESID 115 (S): H 8.268 8.268 8.735 -0.467 RESID 116 (K): N 123.210 123.210 128.072 -4.862 RESID 116 (K): HA 4.291 4.291 4.485 -0.194 RESID 116 (K): C 176.400 176.400 175.296 1.104 RESID 116 (K): CA 56.330 56.330 55.212 1.118 RESID 116 (K): CB 32.710 32.710 33.526 -0.816 RESID 116 (K): H 8.346 8.346 8.348 -0.002 RESID 117 (L): N 122.470 122.470 128.853 -6.383 RESID 117 (L): HA 4.276 4.276 4.419 -0.143 RESID 117 (L): C 177.080 177.080 176.188 0.892 RESID 117 (L): CA 55.050 55.050 55.025 0.025 RESID 117 (L): CB 42.210 42.210 41.574 0.636 RESID 117 (L): H 8.093 8.093 8.716 -0.623 N HA C CA CB H RESID 28 (E): 1.548 0.001 -0.116 -0.485 1.310 -0.179 RESID 29 (E): -0.047 -0.231 1.872 1.772 -2.464 0.195 RESID 30 (V): 4.678 -0.167 -0.146 1.923 -0.537 0.324 RESID 31 (R): -2.309 0.199 -4.295 -2.893 -1.659 0.136 RESID 32 (T): -2.285 -0.009 0.053 -1.395 1.535 -0.875 RESID 33 (L): 0.248 -0.403 0.287 -0.106 0.257 0.513 RESID 34 (F): 2.561 0.037 0.439 0.964 1.964 0.203 RESID 35 (V): -0.647 0.465 -1.948 -1.442 2.872 0.213 RESID 36 (S): -2.232 0.209 -1.585 0.023 -0.279 0.105 RESID 37 (G): 0.349 ----- 1.089 0.106 ----- -0.767 RESID 38 (L): -1.605 -0.464 ----- 0.584 ----- -0.001 RESID 39 (P): ----- 0.021 0.021 0.556 -0.746 ----- RESID 40 (V): -3.433 -0.148 0.029 0.788 -0.064 -0.260 RESID 41 (D): 0.293 0.043 0.152 -1.349 -1.048 -0.157 RESID 42 (I): -2.955 -0.316 -1.861 -0.008 1.135 -0.365 RESID 43 (K): -5.641 0.033 ----- 0.816 ----- -0.794 RESID 44 (P): ----- -0.284 2.619 1.561 -0.288 ----- RESID 45 (R): -1.165 -0.090 -1.511 0.403 1.591 0.330 RESID 46 (E): -1.809 -0.117 -0.356 0.778 1.444 0.311 RESID 47 (L): -3.734 0.213 -0.351 -0.320 -0.115 -0.621 RESID 48 (Y): -0.681 0.268 -1.339 -1.308 -1.770 -0.677 RESID 49 (L): -0.559 -0.691 -0.593 0.071 1.608 -0.437 RESID 50 (L): -3.678 -0.309 -1.448 -0.426 0.422 -0.284 RESID 51 (F): -4.448 0.005 -1.951 0.899 2.203 -0.856 RESID 52 (R): 0.022 -0.276 ----- 1.151 ----- 0.609 RESID 53 (P): ----- -0.184 0.470 1.586 -0.549 ----- RESID 54 (F): -4.194 -0.439 0.280 2.282 -1.448 0.211 RESID 55 (K): -0.144 -0.292 1.530 1.553 0.870 -0.186 RESID 56 (G): 1.269 ----- 1.394 0.461 ----- 0.522 RESID 57 (Y): -1.607 -0.154 0.255 0.884 0.877 0.352 RESID 58 (E): 1.158 0.069 -0.356 -0.510 0.327 -0.191 RESID 59 (G): -2.163 ----- -1.653 0.481 ----- -0.836 RESID 60 (S): -5.091 0.130 -0.807 -0.138 -0.068 0.017 RESID 61 (L): -6.812 0.009 -0.777 0.469 0.387 -0.208 RESID 62 (I): -2.759 -0.046 -0.556 0.509 1.188 0.079 RESID 63 (K): -0.826 -0.016 0.138 0.252 1.053 0.046 RESID 64 (L): -3.578 0.157 1.252 -0.448 0.848 -0.151 RESID 65 (T): -5.912 -0.068 0.083 0.386 0.086 0.395 RESID 66 (A): 0.352 0.014 -1.535 -0.716 -0.782 0.302 RESID 67 (R): -4.826 -0.202 -0.111 0.089 -1.072 -0.129 RESID 68 (Q): 2.809 0.113 ----- 0.972 ----- 0.189 RESID 69 (P): ----- 0.177 -1.056 0.095 1.293 ----- RESID 70 (V): -3.602 0.390 -0.769 -0.179 2.351 0.225 RESID 71 (G): -2.259 ----- -1.579 0.155 ----- 0.181 RESID 72 (F): -6.866 0.592 -0.087 -1.223 2.428 -0.504 RESID 73 (V): -3.326 0.084 -2.137 -1.184 1.250 -0.192 RESID 74 (I): 0.127 0.315 -1.270 0.692 -4.748 -0.192 RESID 75 (F): -2.166 -0.056 -0.776 -0.796 3.022 -0.830 RESID 76 (D): -1.452 -0.320 0.008 -1.402 -1.126 0.570 RESID 77 (S): 1.322 -0.000 -0.836 -1.205 0.079 -0.040 RESID 78 (R): 1.908 -0.339 -0.332 0.757 0.449 0.230 RESID 79 (A): -0.651 -0.494 1.856 0.965 -0.360 0.097 RESID 80 (G): 1.323 ----- 0.368 0.790 ----- 0.403 RESID 81 (A): -0.219 -0.513 -0.402 -0.579 -0.302 -0.500 RESID 82 (E): 1.422 -0.077 -0.421 0.189 0.495 0.199 RESID 83 (A): -2.602 -0.074 1.151 0.439 0.230 0.091 RESID 84 (A): -0.649 -1.044 -1.289 -0.418 0.411 -0.926 RESID 85 (K): 0.303 -0.226 -1.103 0.325 0.367 -0.111 RESID 86 (N): -3.901 0.071 0.858 -0.396 0.142 -0.149 RESID 87 (A): -0.330 0.076 0.847 0.259 0.508 0.046 RESID 88 (L): -2.810 0.102 -0.051 -0.344 1.919 -0.575 RESID 89 (N): 0.652 -0.192 1.312 1.811 0.497 -0.281 RESID 90 (G): -0.197 ----- 0.693 1.029 ----- -0.223 RESID 91 (I): -5.710 0.231 1.071 0.609 -0.446 -0.083 RESID 92 (R): -7.497 0.281 -0.495 -0.169 0.653 -0.365 RESID 93 (F): 1.283 -0.290 -3.488 1.733 0.426 0.089 RESID 94 (D): -5.740 -0.045 ----- -3.648 ----- 0.129 RESID 95 (P): ----- -0.488 1.373 -0.829 -0.304 ----- RESID 96 (E): -1.524 -0.155 -0.568 0.098 0.795 -0.319 RESID 97 (N): 2.859 0.078 ----- 0.061 ----- 0.583 RESID 98 (P): ----- -0.206 0.722 -0.639 0.474 ----- RESID 99 (Q): -0.307 -0.188 2.107 2.068 0.041 0.038 RESID 100 (T): 0.532 -0.053 0.592 0.463 0.614 -0.014 RESID 101 (L): -4.039 -0.381 2.231 -0.396 1.712 -0.453 RESID 102 (R): 0.578 0.399 0.988 0.045 -0.112 -0.696 RESID 103 (L): -3.104 0.492 -0.858 0.487 2.521 0.254 RESID 104 (E): -2.412 0.287 0.257 0.179 0.166 0.652 RESID 105 (F): 0.856 0.171 0.660 1.855 -0.383 0.718 RESID 106 (A): -2.714 -0.331 -1.347 -0.963 -0.524 1.030 RESID 107 (K): -1.897 -0.092 0.478 -0.419 0.121 -0.092 RESID 108 (A): -2.317 -0.105 0.783 -0.443 0.905 0.155 RESID 109 (N): -6.236 0.328 1.040 0.218 -0.222 0.451 RESID 110 (T): -7.361 -0.196 -0.547 0.368 0.772 -1.025 RESID 111 (K): -3.618 0.008 -0.869 -1.049 0.185 -0.099 RESID 112 (M): -0.412 0.140 -1.422 -2.610 0.321 -0.252 RESID 113 (A): 2.805 -0.185 1.102 1.184 0.036 0.433 RESID 114 (K): -4.779 -0.042 0.564 0.357 0.320 -0.366 RESID 115 (S): -5.180 0.018 0.785 -0.447 0.469 -0.467 RESID 116 (K): -4.862 -0.194 1.104 1.118 -0.816 -0.002 RESID 117 (L): -6.383 -0.143 0.892 0.025 0.636 -0.623 DATA CS_STAT_INFO N RMS: 3.232 ppm Count: 84 Average Difference: 1.798 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 97 Average Difference: 0.040 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 85 Average Difference: 0.099 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 91 Average Difference: -0.114 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 79 Average Difference: -0.324 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 84 Average Difference: 0.068 +/- 0.430 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.677 -0.311 RESID 27 (E): C 176.230 176.230 176.533 -0.303 RESID 27 (E): CA 56.240 56.240 53.951 2.289 RESID 27 (E): CB 30.720 30.720 30.784 -0.064 RESID 28 (E): N 122.500 122.500 120.535 1.965 RESID 28 (E): HA 4.262 4.262 4.292 -0.030 RESID 28 (E): C 175.860 175.860 175.529 0.331 RESID 28 (E): CA 56.360 56.360 56.385 -0.025 RESID 28 (E): CB 30.510 30.510 28.285 2.225 RESID 28 (E): H 8.521 8.521 8.633 -0.112 RESID 29 (E): N 123.290 123.290 120.972 2.318 RESID 29 (E): HA 4.231 4.231 4.234 -0.003 RESID 29 (E): C 176.740 176.740 175.805 0.935 RESID 29 (E): CA 56.360 56.360 55.974 0.386 RESID 29 (E): CB 30.840 30.840 30.742 0.098 RESID 29 (E): H 8.521 8.521 8.051 0.470 RESID 30 (V): N 125.640 125.640 122.765 2.875 RESID 30 (V): HA 3.807 3.807 4.199 -0.392 RESID 30 (V): C 175.110 175.110 176.325 -1.215 RESID 30 (V): CA 65.080 65.080 63.402 1.678 RESID 30 (V): CB 31.330 31.330 31.172 0.158 RESID 30 (V): H 8.715 8.715 8.490 0.225 RESID 31 (R): N 124.730 124.730 125.472 -0.742 RESID 31 (R): HA 4.674 4.674 4.614 0.060 RESID 31 (R): C 172.600 172.600 175.402 -2.802 RESID 31 (R): CA 54.580 54.580 56.227 -1.647 RESID 31 (R): CB 29.750 29.750 31.485 -1.735 RESID 31 (R): H 9.378 9.378 8.402 0.976 RESID 32 (T): N 115.380 115.380 117.279 -1.899 RESID 32 (T): HA 5.471 5.471 5.339 0.132 RESID 32 (T): C 173.810 173.810 173.638 0.172 RESID 32 (T): CA 61.250 61.250 62.894 -1.644 RESID 32 (T): CB 71.360 71.360 70.083 1.277 RESID 32 (T): H 7.144 7.144 7.645 -0.501 RESID 33 (L): N 124.600 124.600 127.190 -2.590 RESID 33 (L): HA 4.927 4.927 5.001 -0.074 RESID 33 (L): C 174.960 174.960 175.390 -0.430 RESID 33 (L): CA 52.890 52.890 53.727 -0.837 RESID 33 (L): CB 44.910 44.910 44.766 0.144 RESID 33 (L): H 9.701 9.701 9.380 0.321 RESID 34 (F): N 122.600 122.600 121.897 0.703 RESID 34 (F): HA 5.089 5.089 5.085 0.004 RESID 34 (F): C 174.530 174.530 174.208 0.322 RESID 34 (F): CA 55.740 55.740 55.008 0.733 RESID 34 (F): CB 41.410 41.410 38.930 2.480 RESID 34 (F): H 9.411 9.411 9.310 0.101 RESID 35 (V): N 127.050 127.050 128.545 -1.495 RESID 35 (V): HA 4.726 4.726 4.562 0.164 RESID 35 (V): C 173.520 173.520 175.578 -2.058 RESID 35 (V): CA 60.650 60.650 61.827 -1.177 RESID 35 (V): CB 34.170 34.170 32.194 1.976 RESID 35 (V): H 8.878 8.878 8.769 0.109 RESID 36 (S): N 120.260 120.260 120.546 -0.286 RESID 36 (S): HA 4.876 4.876 4.785 0.091 RESID 36 (S): C 173.170 173.170 174.633 -1.463 RESID 36 (S): CA 56.700 56.700 56.233 0.467 RESID 36 (S): CB 65.440 65.440 66.245 -0.805 RESID 36 (S): H 8.964 8.964 8.944 0.020 RESID 37 (G): N 108.690 108.690 108.615 0.075 RESID 37 (G): C 174.150 174.150 173.234 0.916 RESID 37 (G): CA 45.530 45.530 45.252 0.278 RESID 37 (G): H 8.567 8.567 9.144 -0.577 RESID 38 (L): N 118.640 118.640 121.084 -2.444 RESID 38 (L): HA 3.901 3.901 4.213 -0.312 RESID 38 (L): CA 51.410 51.410 51.818 -0.408 RESID 38 (L): H 7.426 7.426 7.291 0.135 RESID 39 (P): HA 4.550 4.550 4.323 0.227 RESID 39 (P): C 177.540 177.540 177.879 -0.339 RESID 39 (P): CA 62.130 62.130 62.494 -0.364 RESID 39 (P): CB 32.210 32.210 32.434 -0.224 RESID 40 (V): N 114.990 114.990 121.473 -6.483 RESID 40 (V): HA 3.684 3.684 3.832 -0.148 RESID 40 (V): C 175.650 175.650 175.403 0.247 RESID 40 (V): CA 64.460 64.460 64.564 -0.104 RESID 40 (V): CB 31.730 31.730 31.964 -0.234 RESID 40 (V): H 8.311 8.311 8.617 -0.306 RESID 41 (D): N 117.410 117.410 118.029 -0.619 RESID 41 (D): HA 4.684 4.684 4.742 -0.058 RESID 41 (D): C 176.140 176.140 174.978 1.162 RESID 41 (D): CA 51.800 51.800 53.009 -1.209 RESID 41 (D): CB 39.680 39.680 40.491 -0.811 RESID 41 (D): H 7.809 7.809 7.997 -0.188 RESID 42 (I): N 119.180 119.180 121.706 -2.526 RESID 42 (I): HA 4.084 4.084 4.375 -0.291 RESID 42 (I): C 173.940 173.940 175.917 -1.977 RESID 42 (I): CA 60.770 60.770 61.460 -0.690 RESID 42 (I): CB 38.740 38.740 38.812 -0.072 RESID 42 (I): H 7.098 7.098 7.777 -0.679 RESID 43 (K): N 126.520 126.520 130.932 -4.412 RESID 43 (K): HA 4.993 4.993 4.881 0.112 RESID 43 (K): CA 53.600 53.600 52.849 0.751 RESID 43 (K): H 8.963 8.963 9.452 -0.489 RESID 44 (P): HA 4.100 4.100 4.212 -0.112 RESID 44 (P): C 180.110 180.110 178.017 2.093 RESID 44 (P): CA 66.690 66.690 65.557 1.133 RESID 44 (P): CB 31.810 31.810 31.849 -0.039 RESID 45 (R): N 115.440 115.440 116.910 -1.470 RESID 45 (R): HA 4.243 4.243 4.189 0.054 RESID 45 (R): C 176.200 176.200 178.170 -1.970 RESID 45 (R): CA 58.550 58.550 58.889 -0.339 RESID 45 (R): CB 30.420 30.420 29.137 1.283 RESID 45 (R): H 8.922 8.922 8.743 0.179 RESID 46 (E): N 119.720 119.720 120.794 -1.074 RESID 46 (E): HA 4.038 4.038 4.162 -0.124 RESID 46 (E): C 178.820 178.820 179.108 -0.288 RESID 46 (E): CA 60.210 60.210 59.333 0.877 RESID 46 (E): CB 30.880 30.880 29.378 1.502 RESID 46 (E): H 8.340 8.340 8.150 0.190 RESID 47 (L): N 115.570 115.570 119.789 -4.219 RESID 47 (L): HA 4.373 4.373 4.090 0.283 RESID 47 (L): C 178.380 178.380 178.877 -0.497 RESID 47 (L): CA 57.520 57.520 57.609 -0.089 RESID 47 (L): CB 41.680 41.680 41.624 0.056 RESID 47 (L): H 7.196 7.196 7.657 -0.461 RESID 48 (Y): N 119.670 119.670 120.546 -0.876 RESID 48 (Y): HA 4.209 4.209 4.082 0.127 RESID 48 (Y): C 176.380 176.380 177.651 -1.271 RESID 48 (Y): CA 60.630 60.630 62.145 -1.515 RESID 48 (Y): CB 36.630 36.630 38.638 -2.008 RESID 48 (Y): H 6.816 6.816 7.579 -0.763 RESID 49 (L): N 118.190 118.190 118.933 -0.743 RESID 49 (L): HA 3.202 3.202 3.901 -0.699 RESID 49 (L): C 179.030 179.030 179.561 -0.531 RESID 49 (L): CA 57.740 57.740 57.665 0.075 RESID 49 (L): CB 43.230 43.230 41.724 1.506 RESID 49 (L): H 8.129 8.129 8.521 -0.392 RESID 50 (L): N 117.130 117.130 121.115 -3.985 RESID 50 (L): HA 3.710 3.710 3.914 -0.204 RESID 50 (L): C 176.420 176.420 177.539 -1.119 RESID 50 (L): CA 57.290 57.290 57.744 -0.454 RESID 50 (L): CB 42.640 42.640 42.068 0.572 RESID 50 (L): H 7.543 7.543 8.155 -0.612 RESID 51 (F): N 110.420 110.420 114.303 -3.883 RESID 51 (F): HA 4.660 4.660 4.664 -0.004 RESID 51 (F): C 175.110 175.110 177.059 -1.949 RESID 51 (F): CA 59.640 59.640 57.717 1.923 RESID 51 (F): CB 40.250 40.250 37.987 2.263 RESID 51 (F): H 7.439 7.439 7.775 -0.336 RESID 52 (R): N 120.680 120.680 121.128 -0.448 RESID 52 (R): HA 3.743 3.743 4.084 -0.341 RESID 52 (R): CA 59.920 59.920 59.009 0.911 RESID 52 (R): H 7.865 7.865 7.302 0.563 RESID 53 (P): HA 4.202 4.202 4.470 -0.268 RESID 53 (P): C 176.600 176.600 176.166 0.434 RESID 53 (P): CA 64.540 64.540 62.881 1.659 RESID 53 (P): CB 30.960 30.960 31.653 -0.693 RESID 54 (F): N 117.470 117.470 121.618 -4.148 RESID 54 (F): HA 4.256 4.256 4.694 -0.438 RESID 54 (F): C 175.500 175.500 175.000 0.500 RESID 54 (F): CA 59.200 59.200 56.498 2.702 RESID 54 (F): CB 38.680 38.680 38.735 -0.055 RESID 54 (F): H 7.943 7.943 7.633 0.310 RESID 55 (K): N 126.460 126.460 124.621 1.839 RESID 55 (K): HA 4.153 4.153 4.292 -0.139 RESID 55 (K): C 177.900 177.900 176.733 1.167 RESID 55 (K): CA 58.040 58.040 57.503 0.537 RESID 55 (K): CB 32.530 32.530 31.452 1.078 RESID 55 (K): H 8.571 8.571 8.017 0.554 RESID 56 (G): N 112.780 112.780 111.451 1.329 RESID 56 (G): C 174.830 174.830 173.988 0.842 RESID 56 (G): CA 45.150 45.150 44.729 0.421 RESID 56 (G): H 9.045 9.045 8.523 0.522 RESID 57 (Y): N 121.700 121.700 123.652 -1.952 RESID 57 (Y): HA 3.076 3.076 3.822 -0.746 RESID 57 (Y): C 175.260 175.260 174.539 0.721 RESID 57 (Y): CA 59.650 59.650 58.680 0.970 RESID 57 (Y): CB 38.190 38.190 37.271 0.919 RESID 57 (Y): H 7.560 7.560 7.812 -0.252 RESID 58 (E): N 128.500 128.500 126.407 2.093 RESID 58 (E): HA 4.268 4.268 4.238 0.030 RESID 58 (E): C 175.700 175.700 176.111 -0.411 RESID 58 (E): CA 56.340 56.340 57.300 -0.960 RESID 58 (E): CB 31.730 31.730 30.924 0.806 RESID 58 (E): H 8.356 8.356 8.153 0.203 RESID 59 (G): N 104.920 104.920 107.025 -2.105 RESID 59 (G): C 170.310 170.310 171.853 -1.543 RESID 59 (G): CA 45.530 45.530 44.823 0.707 RESID 59 (G): H 6.411 6.411 7.524 -1.113 RESID 60 (S): N 110.020 110.020 114.387 -4.367 RESID 60 (S): HA 5.468 5.468 5.068 0.400 RESID 60 (S): C 172.470 172.470 173.177 -0.707 RESID 60 (S): CA 57.170 57.170 57.095 0.075 RESID 60 (S): CB 66.610 66.610 66.666 -0.056 RESID 60 (S): H 8.280 8.280 8.085 0.195 RESID 61 (L): N 118.490 118.490 125.906 -7.416 RESID 61 (L): HA 4.743 4.743 4.795 -0.052 RESID 61 (L): C 174.600 174.600 174.671 -0.071 RESID 61 (L): CA 54.680 54.680 53.971 0.709 RESID 61 (L): CB 45.380 45.380 44.203 1.177 RESID 61 (L): H 8.953 8.953 9.079 -0.126 RESID 62 (I): N 120.760 120.760 128.041 -7.281 RESID 62 (I): HA 4.917 4.917 4.821 0.096 RESID 62 (I): C 175.600 175.600 175.588 0.012 RESID 62 (I): CA 59.490 59.490 60.469 -0.979 RESID 62 (I): CB 39.920 39.920 38.961 0.959 RESID 62 (I): H 8.639 8.639 8.610 0.029 RESID 63 (K): N 127.240 127.240 128.421 -1.181 RESID 63 (K): HA 4.702 4.702 4.725 -0.023 RESID 63 (K): C 174.700 174.700 174.581 0.119 RESID 63 (K): CA 54.550 54.550 54.584 -0.034 RESID 63 (K): CB 35.490 35.490 35.869 -0.379 RESID 63 (K): H 9.145 9.145 9.110 0.035 RESID 64 (L): N 124.700 124.700 128.286 -3.586 RESID 64 (L): HA 4.702 4.702 4.526 0.176 RESID 64 (L): C 177.470 177.470 176.051 1.419 RESID 64 (L): CA 54.590 54.590 54.799 -0.209 RESID 64 (L): CB 42.420 42.420 41.617 0.803 RESID 64 (L): H 8.648 8.648 8.746 -0.098 RESID 65 (T): N 116.860 116.860 123.270 -6.410 RESID 65 (T): HA 4.521 4.521 4.524 -0.003 RESID 65 (T): C 174.160 174.160 175.176 -1.016 RESID 65 (T): CA 60.990 60.990 61.316 -0.326 RESID 65 (T): CB 70.630 70.630 70.685 -0.055 RESID 65 (T): H 8.330 8.330 8.301 0.029 RESID 66 (A): N 127.310 127.310 127.333 -0.023 RESID 66 (A): HA 4.170 4.170 4.126 0.044 RESID 66 (A): C 177.060 177.060 178.155 -1.095 RESID 66 (A): CA 53.590 53.590 54.788 -1.198 RESID 66 (A): CB 18.060 18.060 18.484 -0.424 RESID 66 (A): H 8.834 8.834 8.597 0.237 RESID 67 (R): N 113.660 113.660 115.631 -1.971 RESID 67 (R): HA 4.064 4.064 4.376 -0.312 RESID 67 (R): C 175.400 175.400 175.514 -0.114 RESID 67 (R): CA 57.310 57.310 55.967 1.343 RESID 67 (R): CB 29.770 29.770 30.826 -1.056 RESID 67 (R): H 8.335 8.335 8.303 0.032 RESID 68 (Q): N 118.790 118.790 116.784 2.006 RESID 68 (Q): HA 4.815 4.815 4.638 0.177 RESID 68 (Q): CA 53.280 53.280 53.053 0.227 RESID 68 (Q): H 7.832 7.832 7.515 0.317 RESID 69 (P): HA 4.846 4.846 4.978 -0.132 RESID 69 (P): C 175.480 175.480 176.383 -0.903 RESID 69 (P): CA 62.900 62.900 62.486 0.414 RESID 69 (P): CB 32.450 32.450 31.814 0.636 RESID 70 (V): N 117.700 117.700 120.031 -2.331 RESID 70 (V): HA 4.542 4.542 4.444 0.098 RESID 70 (V): C 174.470 174.470 175.076 -0.606 RESID 70 (V): CA 60.040 60.040 59.978 0.062 RESID 70 (V): CB 34.920 34.920 32.730 2.190 RESID 70 (V): H 8.722 8.722 8.806 -0.084 RESID 71 (G): N 107.930 107.930 110.757 -2.827 RESID 71 (G): C 171.000 171.000 172.560 -1.560 RESID 71 (G): CA 43.990 43.990 44.129 -0.139 RESID 71 (G): H 8.716 8.716 8.513 0.203 RESID 72 (F): N 119.400 119.400 125.723 -6.323 RESID 72 (F): HA 5.635 5.635 5.139 0.496 RESID 72 (F): C 175.350 175.350 175.361 -0.011 RESID 72 (F): CA 56.830 56.830 57.742 -0.912 RESID 72 (F): CB 42.110 42.110 39.418 2.692 RESID 72 (F): H 8.934 8.934 9.208 -0.274 RESID 73 (V): N 122.000 122.000 125.592 -3.592 RESID 73 (V): HA 4.563 4.563 4.195 0.368 RESID 73 (V): C 172.930 172.930 174.971 -2.041 RESID 73 (V): CA 60.760 60.760 62.255 -1.495 RESID 73 (V): CB 34.570 34.570 32.190 2.380 RESID 73 (V): H 8.934 8.934 9.278 -0.344 RESID 74 (I): N 128.000 128.000 127.471 0.529 RESID 74 (I): HA 4.867 4.867 4.438 0.429 RESID 74 (I): C 173.700 173.700 175.056 -1.356 RESID 74 (I): CA 60.880 60.880 60.743 0.137 RESID 74 (I): CB 33.400 33.400 37.675 -4.275 RESID 74 (I): H 8.702 8.702 8.670 0.032 RESID 75 (F): N 125.200 125.200 126.136 -0.936 RESID 75 (F): HA 5.147 5.147 5.209 -0.062 RESID 75 (F): C 175.880 175.880 176.567 -0.687 RESID 75 (F): CA 56.220 56.220 57.570 -1.350 RESID 75 (F): CB 44.680 44.680 41.081 3.599 RESID 75 (F): H 8.200 8.200 9.105 -0.905 RESID 76 (D): N 119.150 119.150 119.713 -0.563 RESID 76 (D): HA 4.277 4.277 4.471 -0.194 RESID 76 (D): C 176.020 176.020 175.371 0.649 RESID 76 (D): CA 55.580 55.580 57.338 -1.758 RESID 76 (D): CB 40.520 40.520 41.831 -1.311 RESID 76 (D): H 9.400 9.400 8.727 0.673 RESID 77 (S): N 111.280 111.280 108.921 2.359 RESID 77 (S): HA 4.683 4.683 4.792 -0.109 RESID 77 (S): C 173.670 173.670 174.431 -0.761 RESID 77 (S): CA 56.620 56.620 57.110 -0.490 RESID 77 (S): CB 66.470 66.470 67.089 -0.619 RESID 77 (S): H 7.804 7.804 7.682 0.122 RESID 78 (R): N 125.240 125.240 121.719 3.521 RESID 78 (R): HA 4.030 4.030 4.645 -0.615 RESID 78 (R): C 177.710 177.710 177.822 -0.112 RESID 78 (R): CA 59.870 59.870 58.582 1.288 RESID 78 (R): CB 29.800 29.800 29.816 -0.016 RESID 78 (R): H 9.348 9.348 9.449 -0.101 RESID 79 (A): N 120.700 120.700 122.211 -1.511 RESID 79 (A): HA 4.200 4.200 4.265 -0.065 RESID 79 (A): C 181.360 181.360 179.653 1.707 RESID 79 (A): CA 55.280 55.280 54.913 0.367 RESID 79 (A): CB 18.150 18.150 18.059 0.091 RESID 79 (A): H 8.660 8.660 7.746 0.914 RESID 80 (G): N 107.500 107.500 105.684 1.816 RESID 80 (G): C 175.710 175.710 175.461 0.249 RESID 80 (G): CA 46.790 46.790 45.785 1.005 RESID 80 (G): H 8.161 8.161 8.192 -0.031 RESID 81 (A): N 124.650 124.650 125.109 -0.459 RESID 81 (A): HA 2.576 2.576 3.169 -0.593 RESID 81 (A): C 178.570 178.570 178.966 -0.396 RESID 81 (A): CA 54.220 54.220 54.783 -0.563 RESID 81 (A): CB 18.180 18.180 18.405 -0.225 RESID 81 (A): H 7.298 7.298 7.995 -0.697 RESID 82 (E): N 118.890 118.890 118.258 0.632 RESID 82 (E): HA 3.731 3.731 4.029 -0.298 RESID 82 (E): C 177.800 177.800 178.352 -0.552 RESID 82 (E): CA 59.560 59.560 59.007 0.553 RESID 82 (E): CB 29.860 29.860 28.787 1.073 RESID 82 (E): H 8.930 8.930 8.692 0.238 RESID 83 (A): N 119.410 119.410 121.930 -2.520 RESID 83 (A): HA 4.117 4.117 4.172 -0.055 RESID 83 (A): C 180.810 180.810 179.516 1.294 RESID 83 (A): CA 54.890 54.890 54.599 0.291 RESID 83 (A): CB 18.150 18.150 18.063 0.087 RESID 83 (A): H 7.572 7.572 7.526 0.046 RESID 84 (A): N 120.280 120.280 121.036 -0.756 RESID 84 (A): HA 3.140 3.140 4.338 -1.198 RESID 84 (A): C 178.010 178.010 179.538 -1.528 RESID 84 (A): CA 54.730 54.730 55.291 -0.561 RESID 84 (A): CB 18.710 18.710 18.428 0.282 RESID 84 (A): H 6.950 6.950 8.053 -1.103 RESID 85 (K): N 118.040 118.040 117.710 0.330 RESID 85 (K): HA 3.588 3.588 3.911 -0.323 RESID 85 (K): C 177.700 177.700 178.577 -0.877 RESID 85 (K): CA 59.560 59.560 59.468 0.092 RESID 85 (K): CB 32.090 32.090 31.845 0.245 RESID 85 (K): H 8.042 8.042 8.374 -0.332 RESID 86 (N): N 114.630 114.630 117.898 -3.268 RESID 86 (N): HA 4.473 4.473 4.542 -0.069 RESID 86 (N): C 177.320 177.320 176.534 0.786 RESID 86 (N): CA 55.070 55.070 55.934 -0.863 RESID 86 (N): CB 37.990 37.990 38.463 -0.473 RESID 86 (N): H 8.087 8.087 7.987 0.100 RESID 87 (A): N 120.200 120.200 121.843 -1.643 RESID 87 (A): HA 4.307 4.307 4.238 0.069 RESID 87 (A): C 179.630 179.630 178.544 1.086 RESID 87 (A): CA 54.300 54.300 54.315 -0.015 RESID 87 (A): CB 20.180 20.180 19.695 0.485 RESID 87 (A): H 7.557 7.557 7.406 0.151 RESID 88 (L): N 114.210 114.210 117.071 -2.861 RESID 88 (L): HA 4.413 4.413 4.463 -0.050 RESID 88 (L): C 176.580 176.580 176.720 -0.140 RESID 88 (L): CA 54.410 54.410 54.811 -0.401 RESID 88 (L): CB 44.330 44.330 42.679 1.651 RESID 88 (L): H 7.561 7.561 7.926 -0.365 RESID 89 (N): N 117.970 117.970 117.208 0.762 RESID 89 (N): HA 4.256 4.256 4.602 -0.346 RESID 89 (N): C 177.700 177.700 176.347 1.353 RESID 89 (N): CA 55.990 55.990 53.698 2.292 RESID 89 (N): CB 38.570 38.570 38.733 -0.163 RESID 89 (N): H 7.550 7.550 8.137 -0.587 RESID 90 (G): N 112.220 112.220 111.632 0.588 RESID 90 (G): C 174.360 174.360 173.276 1.084 RESID 90 (G): CA 45.760 45.760 44.809 0.951 RESID 90 (G): H 8.734 8.734 9.087 -0.353 RESID 91 (I): N 115.840 115.840 120.733 -4.893 RESID 91 (I): HA 4.476 4.476 4.370 0.106 RESID 91 (I): C 175.940 175.940 174.424 1.516 RESID 91 (I): CA 60.520 60.520 58.968 1.552 RESID 91 (I): CB 39.020 39.020 40.523 -1.502 RESID 91 (I): H 7.518 7.518 7.394 0.124 RESID 92 (R): N 120.160 120.160 128.154 -7.994 RESID 92 (R): HA 4.477 4.477 4.389 0.088 RESID 92 (R): C 175.840 175.840 176.125 -0.285 RESID 92 (R): CA 56.660 56.660 56.995 -0.335 RESID 92 (R): CB 30.550 30.550 30.184 0.365 RESID 92 (R): H 8.461 8.461 8.733 -0.272 RESID 93 (F): N 126.780 126.780 126.156 0.624 RESID 93 (F): HA 4.057 4.057 4.206 -0.149 RESID 93 (F): C 171.620 171.620 175.296 -3.676 RESID 93 (F): CA 61.010 61.010 60.563 0.447 RESID 93 (F): CB 40.480 40.480 39.672 0.808 RESID 93 (F): H 8.443 8.443 8.302 0.141 RESID 94 (D): N 110.650 110.650 115.813 -5.163 RESID 94 (D): HA 4.869 4.869 4.927 -0.058 RESID 94 (D): CA 48.530 48.530 51.939 -3.409 RESID 94 (D): H 7.860 7.860 7.797 0.063 RESID 95 (P): HA 3.847 3.847 4.354 -0.507 RESID 95 (P): C 177.650 177.650 177.221 0.429 RESID 95 (P): CA 63.290 63.290 64.477 -1.187 RESID 95 (P): CB 32.090 32.090 32.339 -0.249 RESID 96 (E): N 115.270 115.270 115.420 -0.150 RESID 96 (E): HA 4.225 4.225 4.311 -0.086 RESID 96 (E): C 175.310 175.310 176.329 -1.019 RESID 96 (E): CA 56.170 56.170 56.277 -0.107 RESID 96 (E): CB 30.000 30.000 29.135 0.865 RESID 96 (E): H 7.944 7.944 8.471 -0.527 RESID 97 (N): N 121.610 121.610 118.712 2.898 RESID 97 (N): HA 5.202 5.202 4.993 0.209 RESID 97 (N): CA 49.860 49.860 50.112 -0.252 RESID 97 (N): H 8.190 8.190 7.385 0.805 RESID 98 (P): HA 4.169 4.169 4.339 -0.170 RESID 98 (P): C 176.940 176.940 176.437 0.503 RESID 98 (P): CA 63.290 63.290 63.758 -0.468 RESID 98 (P): CB 32.210 32.210 32.018 0.192 RESID 99 (Q): N 120.230 120.230 120.884 -0.654 RESID 99 (Q): HA 4.183 4.183 4.196 -0.013 RESID 99 (Q): C 176.660 176.660 175.081 1.579 RESID 99 (Q): CA 57.080 57.080 55.941 1.139 RESID 99 (Q): CB 28.990 28.990 28.493 0.497 RESID 99 (Q): H 8.174 8.174 8.200 -0.026 RESID 100 (T): N 117.080 117.080 116.208 0.872 RESID 100 (T): HA 4.784 4.784 4.463 0.321 RESID 100 (T): C 174.540 174.540 173.483 1.057 RESID 100 (T): CA 59.870 59.870 59.953 -0.083 RESID 100 (T): CB 71.920 71.920 70.492 1.428 RESID 100 (T): H 8.241 8.241 8.136 0.105 RESID 101 (L): N 120.720 120.720 127.228 -6.508 RESID 101 (L): HA 4.639 4.639 5.069 -0.430 RESID 101 (L): C 177.930 177.930 174.635 3.295 RESID 101 (L): CA 54.660 54.660 54.077 0.583 RESID 101 (L): CB 44.480 44.480 44.488 -0.008 RESID 101 (L): H 8.809 8.809 9.076 -0.267 RESID 102 (R): N 124.040 124.040 125.825 -1.785 RESID 102 (R): HA 4.971 4.971 4.744 0.227 RESID 102 (R): C 174.500 174.500 173.497 1.003 RESID 102 (R): CA 54.710 54.710 53.955 0.755 RESID 102 (R): CB 32.000 32.000 32.625 -0.625 RESID 102 (R): H 8.327 8.327 9.105 -0.778 RESID 103 (L): N 125.780 125.780 126.718 -0.938 RESID 103 (L): HA 5.370 5.370 4.808 0.562 RESID 103 (L): C 174.660 174.660 175.507 -0.847 RESID 103 (L): CA 54.660 54.660 54.192 0.468 RESID 103 (L): CB 44.780 44.780 42.885 1.895 RESID 103 (L): H 8.825 8.825 8.674 0.151 RESID 104 (E): N 119.100 119.100 121.098 -1.998 RESID 104 (E): HA 4.509 4.509 4.435 0.074 RESID 104 (E): C 175.110 175.110 174.757 0.353 RESID 104 (E): CA 53.440 53.440 53.565 -0.125 RESID 104 (E): CB 34.020 34.020 33.730 0.290 RESID 104 (E): H 8.348 8.348 8.031 0.317 RESID 105 (F): N 121.070 121.070 121.893 -0.823 RESID 105 (F): HA 4.611 4.611 4.633 -0.022 RESID 105 (F): C 177.060 177.060 176.713 0.347 RESID 105 (F): CA 61.190 61.190 60.044 1.147 RESID 105 (F): CB 39.180 39.180 39.625 -0.445 RESID 105 (F): H 9.227 9.227 8.823 0.404 RESID 106 (A): N 124.890 124.890 128.288 -3.398 RESID 106 (A): HA 4.425 4.425 4.707 -0.282 RESID 106 (A): C 175.860 175.860 176.414 -0.554 RESID 106 (A): CA 51.280 51.280 52.234 -0.954 RESID 106 (A): CB 19.750 19.750 20.055 -0.305 RESID 106 (A): H 9.567 9.567 8.691 0.876 RESID 107 (K): N 117.510 117.510 121.374 -3.864 RESID 107 (K): HA 4.172 4.172 4.333 -0.161 RESID 107 (K): C 176.060 176.060 175.810 0.250 RESID 107 (K): CA 57.150 57.150 56.775 0.375 RESID 107 (K): CB 32.500 32.500 32.309 0.191 RESID 107 (K): H 8.581 8.581 8.601 -0.020 RESID 108 (A): N 118.700 118.700 121.484 -2.784 RESID 108 (A): HA 4.374 4.374 4.525 -0.151 RESID 108 (A): C 176.650 176.650 175.636 1.014 RESID 108 (A): CA 50.870 50.870 51.318 -0.448 RESID 108 (A): CB 21.520 21.520 20.586 0.934 RESID 108 (A): H 7.731 7.731 7.599 0.132 RESID 109 (N): N 116.530 116.530 123.119 -6.589 RESID 109 (N): HA 4.973 4.973 4.738 0.235 RESID 109 (N): C 175.940 175.940 175.123 0.817 RESID 109 (N): CA 53.130 53.130 53.238 -0.108 RESID 109 (N): CB 38.670 38.670 38.925 -0.255 RESID 109 (N): H 8.936 8.936 8.607 0.329 RESID 110 (T): N 116.260 116.260 121.495 -5.235 RESID 110 (T): HA 4.153 4.153 4.490 -0.337 RESID 110 (T): C 173.240 173.240 173.122 0.118 RESID 110 (T): CA 61.990 61.990 61.886 0.104 RESID 110 (T): CB 69.830 69.830 70.556 -0.726 RESID 110 (T): H 7.437 7.437 8.942 -1.505 RESID 111 (K): N 124.500 124.500 123.941 0.559 RESID 111 (K): HA 4.247 4.247 4.455 -0.208 RESID 111 (K): C 176.140 176.140 176.058 0.082 RESID 111 (K): CA 55.930 55.930 55.177 0.753 RESID 111 (K): CB 32.700 32.700 33.490 -0.790 RESID 111 (K): H 8.248 8.248 8.141 0.107 RESID 112 (M): N 122.000 122.000 119.193 2.807 RESID 112 (M): HA 4.408 4.408 4.428 -0.020 RESID 112 (M): C 175.550 175.550 176.913 -1.363 RESID 112 (M): CA 54.780 54.780 54.763 0.017 RESID 112 (M): CB 33.280 33.280 33.014 0.266 RESID 112 (M): H 8.290 8.290 8.257 0.033 RESID 113 (A): N 125.150 125.150 123.512 1.638 RESID 113 (A): HA 4.256 4.256 4.286 -0.030 RESID 113 (A): C 177.580 177.580 176.322 1.258 RESID 113 (A): CA 52.470 52.470 52.267 0.203 RESID 113 (A): CB 19.140 19.140 17.207 1.933 RESID 113 (A): H 8.213 8.213 8.428 -0.215 RESID 114 (K): N 120.740 120.740 125.680 -4.940 RESID 114 (K): HA 4.256 4.256 4.453 -0.197 RESID 114 (K): C 176.790 176.790 175.677 1.113 RESID 114 (K): CA 56.340 56.340 55.785 0.555 RESID 114 (K): CB 32.870 32.870 33.026 -0.156 RESID 114 (K): H 8.261 8.261 7.977 0.284 RESID 115 (S): N 116.780 116.780 121.742 -4.962 RESID 115 (S): HA 4.393 4.393 4.455 -0.062 RESID 115 (S): C 174.710 174.710 174.535 0.175 RESID 115 (S): CA 58.410 58.410 57.742 0.668 RESID 115 (S): CB 63.870 63.870 63.598 0.272 RESID 115 (S): H 8.268 8.268 8.757 -0.489 RESID 116 (K): N 123.210 123.210 129.423 -6.213 RESID 116 (K): HA 4.291 4.291 4.369 -0.078 RESID 116 (K): C 176.400 176.400 175.555 0.845 RESID 116 (K): CA 56.330 56.330 55.615 0.715 RESID 116 (K): CB 32.710 32.710 30.932 1.778 RESID 116 (K): H 8.346 8.346 8.790 -0.444 RESID 117 (L): N 122.470 122.470 124.657 -2.187 RESID 117 (L): HA 4.276 4.276 4.504 -0.228 RESID 117 (L): C 177.080 177.080 176.545 0.535 RESID 117 (L): CA 55.050 55.050 55.771 -0.721 RESID 117 (L): CB 42.210 42.210 43.433 -1.223 RESID 117 (L): H 8.093 8.093 8.100 -0.007 N HA C CA CB H RESID 28 (E): 1.965 -0.030 0.331 -0.025 2.225 -0.112 RESID 29 (E): 2.318 -0.003 0.935 0.386 0.098 0.470 RESID 30 (V): 2.875 -0.392 -1.215 1.678 0.158 0.225 RESID 31 (R): -0.742 0.060 -2.802 -1.647 -1.735 0.976 RESID 32 (T): -1.899 0.132 0.172 -1.644 1.277 -0.501 RESID 33 (L): -2.590 -0.074 -0.430 -0.837 0.144 0.321 RESID 34 (F): 0.703 0.004 0.322 0.733 2.480 0.101 RESID 35 (V): -1.495 0.164 -2.058 -1.177 1.976 0.109 RESID 36 (S): -0.286 0.091 -1.463 0.467 -0.805 0.020 RESID 37 (G): 0.075 ----- 0.916 0.278 ----- -0.577 RESID 38 (L): -2.444 -0.312 ----- -0.408 ----- 0.135 RESID 39 (P): ----- 0.227 -0.339 -0.364 -0.224 ----- RESID 40 (V): -6.483 -0.148 0.247 -0.104 -0.234 -0.306 RESID 41 (D): -0.619 -0.058 1.162 -1.209 -0.811 -0.188 RESID 42 (I): -2.526 -0.291 -1.977 -0.690 -0.072 -0.679 RESID 43 (K): -4.412 0.112 ----- 0.751 ----- -0.489 RESID 44 (P): ----- -0.112 2.093 1.133 -0.039 ----- RESID 45 (R): -1.470 0.054 -1.970 -0.339 1.283 0.179 RESID 46 (E): -1.074 -0.124 -0.288 0.877 1.502 0.190 RESID 47 (L): -4.219 0.283 -0.497 -0.089 0.056 -0.461 RESID 48 (Y): -0.876 0.127 -1.271 -1.515 -2.008 -0.763 RESID 49 (L): -0.743 -0.699 -0.531 0.075 1.506 -0.392 RESID 50 (L): -3.985 -0.204 -1.119 -0.454 0.572 -0.612 RESID 51 (F): -3.883 -0.004 -1.949 1.923 2.263 -0.336 RESID 52 (R): -0.448 -0.341 ----- 0.911 ----- 0.563 RESID 53 (P): ----- -0.268 0.434 1.659 -0.693 ----- RESID 54 (F): -4.148 -0.438 0.500 2.702 -0.055 0.310 RESID 55 (K): 1.839 -0.139 1.167 0.537 1.078 0.554 RESID 56 (G): 1.329 ----- 0.842 0.421 ----- 0.522 RESID 57 (Y): -1.952 -0.746 0.721 0.970 0.919 -0.252 RESID 58 (E): 2.093 0.030 -0.411 -0.960 0.806 0.203 RESID 59 (G): -2.105 ----- -1.543 0.707 ----- -1.113 RESID 60 (S): -4.367 0.400 -0.707 0.075 -0.056 0.195 RESID 61 (L): -7.416 -0.052 -0.071 0.709 1.177 -0.126 RESID 62 (I): -7.281 0.096 0.012 -0.979 0.959 0.029 RESID 63 (K): -1.181 -0.023 0.119 -0.034 -0.379 0.035 RESID 64 (L): -3.586 0.176 1.419 -0.209 0.803 -0.098 RESID 65 (T): -6.410 -0.003 -1.016 -0.326 -0.055 0.029 RESID 66 (A): -0.023 0.044 -1.095 -1.198 -0.424 0.237 RESID 67 (R): -1.971 -0.312 -0.114 1.343 -1.056 0.032 RESID 68 (Q): 2.006 0.177 ----- 0.227 ----- 0.317 RESID 69 (P): ----- -0.132 -0.903 0.414 0.636 ----- RESID 70 (V): -2.331 0.098 -0.606 0.062 2.190 -0.084 RESID 71 (G): -2.827 ----- -1.560 -0.139 ----- 0.203 RESID 72 (F): -6.323 0.496 -0.011 -0.912 2.692 -0.274 RESID 73 (V): -3.592 0.368 -2.041 -1.495 2.380 -0.344 RESID 74 (I): 0.529 0.429 -1.356 0.137 -4.275 0.032 RESID 75 (F): -0.936 -0.062 -0.687 -1.350 3.599 -0.905 RESID 76 (D): -0.563 -0.194 0.649 -1.758 -1.311 0.673 RESID 77 (S): 2.359 -0.109 -0.761 -0.490 -0.619 0.122 RESID 78 (R): 3.521 -0.615 -0.112 1.288 -0.016 -0.101 RESID 79 (A): -1.511 -0.065 1.707 0.367 0.091 0.914 RESID 80 (G): 1.816 ----- 0.249 1.005 ----- -0.031 RESID 81 (A): -0.459 -0.593 -0.396 -0.563 -0.225 -0.697 RESID 82 (E): 0.632 -0.298 -0.552 0.553 1.073 0.238 RESID 83 (A): -2.520 -0.055 1.294 0.291 0.087 0.046 RESID 84 (A): -0.756 -1.198 -1.528 -0.561 0.282 -1.103 RESID 85 (K): 0.330 -0.323 -0.877 0.092 0.245 -0.332 RESID 86 (N): -3.268 -0.069 0.786 -0.863 -0.473 0.100 RESID 87 (A): -1.643 0.069 1.086 -0.015 0.485 0.151 RESID 88 (L): -2.861 -0.050 -0.140 -0.401 1.651 -0.365 RESID 89 (N): 0.762 -0.346 1.353 2.292 -0.163 -0.587 RESID 90 (G): 0.588 ----- 1.084 0.951 ----- -0.353 RESID 91 (I): -4.893 0.106 1.516 1.552 -1.502 0.124 RESID 92 (R): -7.994 0.088 -0.285 -0.335 0.365 -0.272 RESID 93 (F): 0.624 -0.149 -3.676 0.447 0.808 0.141 RESID 94 (D): -5.163 -0.058 ----- -3.409 ----- 0.063 RESID 95 (P): ----- -0.507 0.429 -1.187 -0.249 ----- RESID 96 (E): -0.150 -0.086 -1.019 -0.107 0.865 -0.527 RESID 97 (N): 2.898 0.209 ----- -0.252 ----- 0.805 RESID 98 (P): ----- -0.170 0.503 -0.468 0.192 ----- RESID 99 (Q): -0.654 -0.013 1.579 1.139 0.497 -0.026 RESID 100 (T): 0.872 0.321 1.057 -0.083 1.428 0.105 RESID 101 (L): -6.508 -0.430 3.295 0.583 -0.008 -0.267 RESID 102 (R): -1.785 0.227 1.003 0.755 -0.625 -0.778 RESID 103 (L): -0.938 0.562 -0.847 0.468 1.895 0.151 RESID 104 (E): -1.998 0.074 0.353 -0.125 0.290 0.317 RESID 105 (F): -0.823 -0.022 0.347 1.147 -0.445 0.404 RESID 106 (A): -3.398 -0.282 -0.554 -0.954 -0.305 0.876 RESID 107 (K): -3.864 -0.161 0.250 0.375 0.191 -0.020 RESID 108 (A): -2.784 -0.151 1.014 -0.448 0.934 0.132 RESID 109 (N): -6.589 0.235 0.817 -0.108 -0.255 0.329 RESID 110 (T): -5.235 -0.337 0.118 0.104 -0.726 -1.505 RESID 111 (K): 0.559 -0.208 0.082 0.753 -0.790 0.107 RESID 112 (M): 2.807 -0.020 -1.363 0.017 0.266 0.033 RESID 113 (A): 1.638 -0.030 1.258 0.203 1.933 -0.215 RESID 114 (K): -4.940 -0.197 1.113 0.555 -0.156 0.284 RESID 115 (S): -4.962 -0.062 0.175 0.668 0.272 -0.489 RESID 116 (K): -6.213 -0.078 0.845 0.715 1.778 -0.444 RESID 117 (L): -2.187 -0.228 0.535 -0.721 -1.223 -0.007 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 84 Average Difference: 1.740 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 97 Average Difference: 0.056 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 85 Average Difference: 0.077 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 91 Average Difference: -0.075 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 79 Average Difference: -0.333 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 84 Average Difference: 0.055 +/- 0.456 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.329 0.037 RESID 27 (E): C 176.230 176.230 177.412 -1.182 RESID 27 (E): CA 56.240 56.240 56.757 -0.517 RESID 27 (E): CB 30.720 30.720 30.409 0.311 RESID 28 (E): N 122.500 122.500 121.239 1.261 RESID 28 (E): HA 4.262 4.262 4.472 -0.210 RESID 28 (E): C 175.860 175.860 175.468 0.392 RESID 28 (E): CA 56.360 56.360 56.085 0.275 RESID 28 (E): CB 30.510 30.510 29.952 0.558 RESID 28 (E): H 8.521 8.521 8.303 0.218 RESID 29 (E): N 123.290 123.290 123.746 -0.456 RESID 29 (E): HA 4.231 4.231 4.542 -0.311 RESID 29 (E): C 176.740 176.740 174.802 1.938 RESID 29 (E): CA 56.360 56.360 54.167 2.193 RESID 29 (E): CB 30.840 30.840 33.029 -2.189 RESID 29 (E): H 8.521 8.521 8.388 0.133 RESID 30 (V): N 125.640 125.640 119.957 5.683 RESID 30 (V): HA 3.807 3.807 4.272 -0.465 RESID 30 (V): C 175.110 175.110 175.604 -0.494 RESID 30 (V): CA 65.080 65.080 62.249 2.831 RESID 30 (V): CB 31.330 31.330 31.114 0.216 RESID 30 (V): H 8.715 8.715 8.344 0.371 RESID 31 (R): N 124.730 124.730 124.677 0.053 RESID 31 (R): HA 4.674 4.674 4.689 -0.015 RESID 31 (R): C 172.600 172.600 175.711 -3.111 RESID 31 (R): CA 54.580 54.580 55.656 -1.076 RESID 31 (R): CB 29.750 29.750 31.424 -1.674 RESID 31 (R): H 9.378 9.378 8.784 0.594 RESID 32 (T): N 115.380 115.380 118.157 -2.777 RESID 32 (T): HA 5.471 5.471 5.603 -0.132 RESID 32 (T): C 173.810 173.810 173.356 0.454 RESID 32 (T): CA 61.250 61.250 62.163 -0.913 RESID 32 (T): CB 71.360 71.360 71.363 -0.003 RESID 32 (T): H 7.144 7.144 8.056 -0.912 RESID 33 (L): N 124.600 124.600 126.940 -2.340 RESID 33 (L): HA 4.927 4.927 5.105 -0.178 RESID 33 (L): C 174.960 174.960 175.422 -0.462 RESID 33 (L): CA 52.890 52.890 53.569 -0.679 RESID 33 (L): CB 44.910 44.910 44.987 -0.077 RESID 33 (L): H 9.701 9.701 9.331 0.370 RESID 34 (F): N 122.600 122.600 119.634 2.966 RESID 34 (F): HA 5.089 5.089 5.199 -0.110 RESID 34 (F): C 174.530 174.530 173.890 0.640 RESID 34 (F): CA 55.740 55.740 54.888 0.852 RESID 34 (F): CB 41.410 41.410 40.025 1.385 RESID 34 (F): H 9.411 9.411 9.174 0.237 RESID 35 (V): N 127.050 127.050 127.422 -0.372 RESID 35 (V): HA 4.726 4.726 4.295 0.431 RESID 35 (V): C 173.520 173.520 175.476 -1.956 RESID 35 (V): CA 60.650 60.650 61.876 -1.226 RESID 35 (V): CB 34.170 34.170 32.137 2.033 RESID 35 (V): H 8.878 8.878 8.645 0.233 RESID 36 (S): N 120.260 120.260 121.650 -1.390 RESID 36 (S): HA 4.876 4.876 4.678 0.198 RESID 36 (S): C 173.170 173.170 174.715 -1.545 RESID 36 (S): CA 56.700 56.700 56.463 0.237 RESID 36 (S): CB 65.440 65.440 65.905 -0.465 RESID 36 (S): H 8.964 8.964 8.536 0.428 RESID 37 (G): N 108.690 108.690 108.362 0.328 RESID 37 (G): C 174.150 174.150 173.022 1.128 RESID 37 (G): CA 45.530 45.530 45.389 0.140 RESID 37 (G): H 8.567 8.567 9.368 -0.801 RESID 38 (L): N 118.640 118.640 120.453 -1.813 RESID 38 (L): HA 3.901 3.901 4.367 -0.466 RESID 38 (L): CA 51.410 51.410 51.129 0.281 RESID 38 (L): H 7.426 7.426 7.205 0.221 RESID 39 (P): HA 4.550 4.550 4.452 0.098 RESID 39 (P): C 177.540 177.540 178.063 -0.523 RESID 39 (P): CA 62.130 62.130 61.987 0.143 RESID 39 (P): CB 32.210 32.210 32.881 -0.671 RESID 40 (V): N 114.990 114.990 117.799 -2.809 RESID 40 (V): HA 3.684 3.684 3.824 -0.140 RESID 40 (V): C 175.650 175.650 175.165 0.485 RESID 40 (V): CA 64.460 64.460 64.132 0.328 RESID 40 (V): CB 31.730 31.730 31.925 -0.195 RESID 40 (V): H 8.311 8.311 8.646 -0.335 RESID 41 (D): N 117.410 117.410 118.140 -0.730 RESID 41 (D): HA 4.684 4.684 4.722 -0.038 RESID 41 (D): C 176.140 176.140 175.341 0.799 RESID 41 (D): CA 51.800 51.800 52.331 -0.531 RESID 41 (D): CB 39.680 39.680 41.072 -1.392 RESID 41 (D): H 7.809 7.809 7.669 0.140 RESID 42 (I): N 119.180 119.180 122.382 -3.202 RESID 42 (I): HA 4.084 4.084 4.396 -0.312 RESID 42 (I): C 173.940 173.940 175.684 -1.744 RESID 42 (I): CA 60.770 60.770 60.442 0.328 RESID 42 (I): CB 38.740 38.740 38.048 0.692 RESID 42 (I): H 7.098 7.098 7.682 -0.584 RESID 43 (K): N 126.520 126.520 131.826 -5.306 RESID 43 (K): HA 4.993 4.993 4.957 0.036 RESID 43 (K): CA 53.600 53.600 52.519 1.081 RESID 43 (K): H 8.963 8.963 9.758 -0.795 RESID 44 (P): HA 4.100 4.100 4.258 -0.158 RESID 44 (P): C 180.110 180.110 177.977 2.133 RESID 44 (P): CA 66.690 66.690 65.378 1.312 RESID 44 (P): CB 31.810 31.810 31.872 -0.062 RESID 45 (R): N 115.440 115.440 117.306 -1.866 RESID 45 (R): HA 4.243 4.243 4.180 0.063 RESID 45 (R): C 176.200 176.200 178.153 -1.953 RESID 45 (R): CA 58.550 58.550 58.777 -0.227 RESID 45 (R): CB 30.420 30.420 29.293 1.127 RESID 45 (R): H 8.922 8.922 8.651 0.271 RESID 46 (E): N 119.720 119.720 121.004 -1.284 RESID 46 (E): HA 4.038 4.038 4.162 -0.124 RESID 46 (E): C 178.820 178.820 179.266 -0.446 RESID 46 (E): CA 60.210 60.210 59.237 0.973 RESID 46 (E): CB 30.880 30.880 29.557 1.323 RESID 46 (E): H 8.340 8.340 8.213 0.127 RESID 47 (L): N 115.570 115.570 119.731 -4.161 RESID 47 (L): HA 4.373 4.373 4.194 0.179 RESID 47 (L): C 178.380 178.380 178.730 -0.350 RESID 47 (L): CA 57.520 57.520 57.901 -0.381 RESID 47 (L): CB 41.680 41.680 41.718 -0.038 RESID 47 (L): H 7.196 7.196 7.696 -0.500 RESID 48 (Y): N 119.670 119.670 120.340 -0.670 RESID 48 (Y): HA 4.209 4.209 4.010 0.199 RESID 48 (Y): C 176.380 176.380 177.568 -1.188 RESID 48 (Y): CA 60.630 60.630 61.913 -1.283 RESID 48 (Y): CB 36.630 36.630 38.413 -1.783 RESID 48 (Y): H 6.816 6.816 7.555 -0.739 RESID 49 (L): N 118.190 118.190 117.290 0.900 RESID 49 (L): HA 3.202 3.202 3.877 -0.675 RESID 49 (L): C 179.030 179.030 178.463 0.567 RESID 49 (L): CA 57.740 57.740 57.322 0.418 RESID 49 (L): CB 43.230 43.230 41.989 1.240 RESID 49 (L): H 8.129 8.129 8.128 0.001 RESID 50 (L): N 117.130 117.130 118.282 -1.152 RESID 50 (L): HA 3.710 3.710 4.105 -0.395 RESID 50 (L): C 176.420 176.420 177.780 -1.360 RESID 50 (L): CA 57.290 57.290 57.210 0.080 RESID 50 (L): CB 42.640 42.640 42.529 0.112 RESID 50 (L): H 7.543 7.543 7.543 0.000 RESID 51 (F): N 110.420 110.420 115.065 -4.645 RESID 51 (F): HA 4.660 4.660 4.397 0.263 RESID 51 (F): C 175.110 175.110 178.112 -3.002 RESID 51 (F): CA 59.640 59.640 60.072 -0.431 RESID 51 (F): CB 40.250 40.250 38.569 1.681 RESID 51 (F): H 7.439 7.439 8.133 -0.694 RESID 52 (R): N 120.680 120.680 120.393 0.287 RESID 52 (R): HA 3.743 3.743 4.112 -0.369 RESID 52 (R): CA 59.920 59.920 61.004 -1.084 RESID 52 (R): H 7.865 7.865 7.526 0.339 RESID 53 (P): HA 4.202 4.202 4.306 -0.104 RESID 53 (P): C 176.600 176.600 176.787 -0.187 RESID 53 (P): CA 64.540 64.540 63.927 0.613 RESID 53 (P): CB 30.960 30.960 31.596 -0.636 RESID 54 (F): N 117.470 117.470 119.852 -2.382 RESID 54 (F): HA 4.256 4.256 4.634 -0.378 RESID 54 (F): C 175.500 175.500 175.114 0.386 RESID 54 (F): CA 59.200 59.200 56.856 2.344 RESID 54 (F): CB 38.680 38.680 38.184 0.497 RESID 54 (F): H 7.943 7.943 7.716 0.227 RESID 55 (K): N 126.460 126.460 125.522 0.938 RESID 55 (K): HA 4.153 4.153 4.261 -0.108 RESID 55 (K): C 177.900 177.900 177.023 0.877 RESID 55 (K): CA 58.040 58.040 57.732 0.308 RESID 55 (K): CB 32.530 32.530 31.837 0.693 RESID 55 (K): H 8.571 8.571 8.089 0.482 RESID 56 (G): N 112.780 112.780 111.843 0.937 RESID 56 (G): C 174.830 174.830 173.800 1.030 RESID 56 (G): CA 45.150 45.150 45.029 0.121 RESID 56 (G): H 9.045 9.045 8.391 0.654 RESID 57 (Y): N 121.700 121.700 123.706 -2.006 RESID 57 (Y): HA 3.076 3.076 3.512 -0.436 RESID 57 (Y): C 175.260 175.260 175.171 0.089 RESID 57 (Y): CA 59.650 59.650 59.060 0.590 RESID 57 (Y): CB 38.190 38.190 37.839 0.351 RESID 57 (Y): H 7.560 7.560 7.875 -0.315 RESID 58 (E): N 128.500 128.500 128.353 0.147 RESID 58 (E): HA 4.268 4.268 4.229 0.039 RESID 58 (E): C 175.700 175.700 175.603 0.097 RESID 58 (E): CA 56.340 56.340 57.211 -0.871 RESID 58 (E): CB 31.730 31.730 31.218 0.512 RESID 58 (E): H 8.356 8.356 8.408 -0.052 RESID 59 (G): N 104.920 104.920 106.563 -1.643 RESID 59 (G): C 170.310 170.310 172.022 -1.712 RESID 59 (G): CA 45.530 45.530 44.871 0.659 RESID 59 (G): H 6.411 6.411 7.320 -0.909 RESID 60 (S): N 110.020 110.020 115.100 -5.080 RESID 60 (S): HA 5.468 5.468 5.034 0.434 RESID 60 (S): C 172.470 172.470 173.350 -0.880 RESID 60 (S): CA 57.170 57.170 57.010 0.160 RESID 60 (S): CB 66.610 66.610 66.090 0.520 RESID 60 (S): H 8.280 8.280 8.323 -0.043 RESID 61 (L): N 118.490 118.490 126.371 -7.881 RESID 61 (L): HA 4.743 4.743 4.857 -0.114 RESID 61 (L): C 174.600 174.600 174.665 -0.065 RESID 61 (L): CA 54.680 54.680 53.886 0.794 RESID 61 (L): CB 45.380 45.380 44.376 1.004 RESID 61 (L): H 8.953 8.953 9.014 -0.061 RESID 62 (I): N 120.760 120.760 127.021 -6.261 RESID 62 (I): HA 4.917 4.917 4.723 0.194 RESID 62 (I): C 175.600 175.600 175.301 0.299 RESID 62 (I): CA 59.490 59.490 60.462 -0.973 RESID 62 (I): CB 39.920 39.920 38.898 1.022 RESID 62 (I): H 8.639 8.639 8.569 0.070 RESID 63 (K): N 127.240 127.240 128.787 -1.547 RESID 63 (K): HA 4.702 4.702 4.729 -0.027 RESID 63 (K): C 174.700 174.700 174.405 0.295 RESID 63 (K): CA 54.550 54.550 54.027 0.523 RESID 63 (K): CB 35.490 35.490 34.663 0.827 RESID 63 (K): H 9.145 9.145 9.082 0.063 RESID 64 (L): N 124.700 124.700 127.200 -2.500 RESID 64 (L): HA 4.702 4.702 4.485 0.217 RESID 64 (L): C 177.470 177.470 176.006 1.464 RESID 64 (L): CA 54.590 54.590 55.152 -0.562 RESID 64 (L): CB 42.420 42.420 41.989 0.431 RESID 64 (L): H 8.648 8.648 8.746 -0.098 RESID 65 (T): N 116.860 116.860 123.034 -6.174 RESID 65 (T): HA 4.521 4.521 4.523 -0.002 RESID 65 (T): C 174.160 174.160 174.598 -0.438 RESID 65 (T): CA 60.990 60.990 61.171 -0.181 RESID 65 (T): CB 70.630 70.630 70.890 -0.260 RESID 65 (T): H 8.330 8.330 7.608 0.722 RESID 66 (A): N 127.310 127.310 127.915 -0.605 RESID 66 (A): HA 4.170 4.170 4.131 0.039 RESID 66 (A): C 177.060 177.060 178.451 -1.391 RESID 66 (A): CA 53.590 53.590 54.727 -1.137 RESID 66 (A): CB 18.060 18.060 18.618 -0.558 RESID 66 (A): H 8.834 8.834 8.684 0.150 RESID 67 (R): N 113.660 113.660 115.099 -1.439 RESID 67 (R): HA 4.064 4.064 4.450 -0.386 RESID 67 (R): C 175.400 175.400 174.751 0.649 RESID 67 (R): CA 57.310 57.310 55.956 1.354 RESID 67 (R): CB 29.770 29.770 31.262 -1.492 RESID 67 (R): H 8.335 8.335 8.261 0.074 RESID 68 (Q): N 118.790 118.790 116.597 2.193 RESID 68 (Q): HA 4.815 4.815 4.840 -0.025 RESID 68 (Q): CA 53.280 53.280 53.543 -0.263 RESID 68 (Q): H 7.832 7.832 7.494 0.338 RESID 69 (P): HA 4.846 4.846 4.696 0.150 RESID 69 (P): C 175.480 175.480 176.728 -1.248 RESID 69 (P): CA 62.900 62.900 62.595 0.305 RESID 69 (P): CB 32.450 32.450 31.569 0.881 RESID 70 (V): N 117.700 117.700 121.101 -3.401 RESID 70 (V): HA 4.542 4.542 4.437 0.105 RESID 70 (V): C 174.470 174.470 175.167 -0.697 RESID 70 (V): CA 60.040 60.040 60.294 -0.254 RESID 70 (V): CB 34.920 34.920 33.254 1.666 RESID 70 (V): H 8.722 8.722 8.665 0.057 RESID 71 (G): N 107.930 107.930 110.448 -2.518 RESID 71 (G): C 171.000 171.000 172.727 -1.727 RESID 71 (G): CA 43.990 43.990 43.688 0.302 RESID 71 (G): H 8.716 8.716 8.609 0.107 RESID 72 (F): N 119.400 119.400 125.974 -6.574 RESID 72 (F): HA 5.635 5.635 5.335 0.300 RESID 72 (F): C 175.350 175.350 175.809 -0.459 RESID 72 (F): CA 56.830 56.830 57.489 -0.659 RESID 72 (F): CB 42.110 42.110 39.587 2.523 RESID 72 (F): H 8.934 8.934 9.358 -0.424 RESID 73 (V): N 122.000 122.000 125.797 -3.797 RESID 73 (V): HA 4.563 4.563 4.519 0.044 RESID 73 (V): C 172.930 172.930 175.080 -2.150 RESID 73 (V): CA 60.760 60.760 61.562 -0.802 RESID 73 (V): CB 34.570 34.570 32.963 1.607 RESID 73 (V): H 8.934 8.934 9.258 -0.324 RESID 74 (I): N 128.000 128.000 127.921 0.079 RESID 74 (I): HA 4.867 4.867 4.962 -0.095 RESID 74 (I): C 173.700 173.700 174.145 -0.445 RESID 74 (I): CA 60.880 60.880 59.812 1.068 RESID 74 (I): CB 33.400 33.400 39.689 -6.289 RESID 74 (I): H 8.702 8.702 8.483 0.219 RESID 75 (F): N 125.200 125.200 128.344 -3.144 RESID 75 (F): HA 5.147 5.147 5.250 -0.103 RESID 75 (F): C 175.880 175.880 176.090 -0.210 RESID 75 (F): CA 56.220 56.220 57.004 -0.784 RESID 75 (F): CB 44.680 44.680 41.966 2.714 RESID 75 (F): H 8.200 8.200 9.601 -1.401 RESID 76 (D): N 119.150 119.150 121.099 -1.949 RESID 76 (D): HA 4.277 4.277 4.467 -0.190 RESID 76 (D): C 176.020 176.020 175.542 0.478 RESID 76 (D): CA 55.580 55.580 56.409 -0.829 RESID 76 (D): CB 40.520 40.520 41.618 -1.098 RESID 76 (D): H 9.400 9.400 8.880 0.520 RESID 77 (S): N 111.280 111.280 112.708 -1.428 RESID 77 (S): HA 4.683 4.683 4.777 -0.094 RESID 77 (S): C 173.670 173.670 175.074 -1.404 RESID 77 (S): CA 56.620 56.620 56.956 -0.336 RESID 77 (S): CB 66.470 66.470 66.170 0.300 RESID 77 (S): H 7.804 7.804 8.222 -0.418 RESID 78 (R): N 125.240 125.240 125.876 -0.636 RESID 78 (R): HA 4.030 4.030 4.316 -0.286 RESID 78 (R): C 177.710 177.710 177.120 0.590 RESID 78 (R): CA 59.870 59.870 58.971 0.899 RESID 78 (R): CB 29.800 29.800 29.572 0.228 RESID 78 (R): H 9.348 9.348 8.946 0.402 RESID 79 (A): N 120.700 120.700 120.964 -0.264 RESID 79 (A): HA 4.200 4.200 4.441 -0.241 RESID 79 (A): C 181.360 181.360 179.426 1.934 RESID 79 (A): CA 55.280 55.280 54.915 0.365 RESID 79 (A): CB 18.150 18.150 17.874 0.276 RESID 79 (A): H 8.660 8.660 8.386 0.274 RESID 80 (G): N 107.500 107.500 106.518 0.982 RESID 80 (G): C 175.710 175.710 175.551 0.159 RESID 80 (G): CA 46.790 46.790 45.587 1.204 RESID 80 (G): H 8.161 8.161 7.901 0.260 RESID 81 (A): N 124.650 124.650 125.176 -0.526 RESID 81 (A): HA 2.576 2.576 2.792 -0.216 RESID 81 (A): C 178.570 178.570 178.884 -0.314 RESID 81 (A): CA 54.220 54.220 54.697 -0.477 RESID 81 (A): CB 18.180 18.180 18.358 -0.178 RESID 81 (A): H 7.298 7.298 7.547 -0.249 RESID 82 (E): N 118.890 118.890 117.645 1.245 RESID 82 (E): HA 3.731 3.731 4.010 -0.279 RESID 82 (E): C 177.800 177.800 178.710 -0.910 RESID 82 (E): CA 59.560 59.560 59.359 0.201 RESID 82 (E): CB 29.860 29.860 29.439 0.421 RESID 82 (E): H 8.930 8.930 8.914 0.016 RESID 83 (A): N 119.410 119.410 121.495 -2.085 RESID 83 (A): HA 4.117 4.117 4.264 -0.147 RESID 83 (A): C 180.810 180.810 179.484 1.326 RESID 83 (A): CA 54.890 54.890 54.248 0.642 RESID 83 (A): CB 18.150 18.150 18.254 -0.104 RESID 83 (A): H 7.572 7.572 7.509 0.063 RESID 84 (A): N 120.280 120.280 121.903 -1.623 RESID 84 (A): HA 3.140 3.140 4.353 -1.213 RESID 84 (A): C 178.010 178.010 179.355 -1.345 RESID 84 (A): CA 54.730 54.730 55.370 -0.640 RESID 84 (A): CB 18.710 18.710 18.669 0.041 RESID 84 (A): H 6.950 6.950 8.149 -1.200 RESID 85 (K): N 118.040 118.040 117.913 0.127 RESID 85 (K): HA 3.588 3.588 3.826 -0.238 RESID 85 (K): C 177.700 177.700 178.627 -0.927 RESID 85 (K): CA 59.560 59.560 59.005 0.555 RESID 85 (K): CB 32.090 32.090 31.593 0.497 RESID 85 (K): H 8.042 8.042 8.354 -0.312 RESID 86 (N): N 114.630 114.630 118.056 -3.426 RESID 86 (N): HA 4.473 4.473 4.439 0.034 RESID 86 (N): C 177.320 177.320 176.838 0.482 RESID 86 (N): CA 55.070 55.070 55.855 -0.785 RESID 86 (N): CB 37.990 37.990 38.397 -0.407 RESID 86 (N): H 8.087 8.087 7.533 0.554 RESID 87 (A): N 120.200 120.200 120.908 -0.708 RESID 87 (A): HA 4.307 4.307 4.248 0.059 RESID 87 (A): C 179.630 179.630 178.700 0.930 RESID 87 (A): CA 54.300 54.300 54.303 -0.003 RESID 87 (A): CB 20.180 20.180 19.440 0.740 RESID 87 (A): H 7.557 7.557 7.504 0.053 RESID 88 (L): N 114.210 114.210 116.994 -2.784 RESID 88 (L): HA 4.413 4.413 4.333 0.080 RESID 88 (L): C 176.580 176.580 176.267 0.313 RESID 88 (L): CA 54.410 54.410 54.278 0.132 RESID 88 (L): CB 44.330 44.330 42.056 2.274 RESID 88 (L): H 7.561 7.561 8.180 -0.619 RESID 89 (N): N 117.970 117.970 117.142 0.828 RESID 89 (N): HA 4.256 4.256 4.632 -0.376 RESID 89 (N): C 177.700 177.700 176.296 1.404 RESID 89 (N): CA 55.990 55.990 53.572 2.418 RESID 89 (N): CB 38.570 38.570 38.233 0.337 RESID 89 (N): H 7.550 7.550 7.517 0.033 RESID 90 (G): N 112.220 112.220 112.349 -0.129 RESID 90 (G): C 174.360 174.360 173.835 0.525 RESID 90 (G): CA 45.760 45.760 44.770 0.990 RESID 90 (G): H 8.734 8.734 9.066 -0.332 RESID 91 (I): N 115.840 115.840 122.170 -6.330 RESID 91 (I): HA 4.476 4.476 4.195 0.281 RESID 91 (I): C 175.940 175.940 174.625 1.315 RESID 91 (I): CA 60.520 60.520 60.234 0.285 RESID 91 (I): CB 39.020 39.020 39.059 -0.039 RESID 91 (I): H 7.518 7.518 7.232 0.286 RESID 92 (R): N 120.160 120.160 127.751 -7.591 RESID 92 (R): HA 4.477 4.477 4.258 0.219 RESID 92 (R): C 175.840 175.840 176.305 -0.465 RESID 92 (R): CA 56.660 56.660 56.999 -0.339 RESID 92 (R): CB 30.550 30.550 30.514 0.036 RESID 92 (R): H 8.461 8.461 8.762 -0.301 RESID 93 (F): N 126.780 126.780 125.659 1.121 RESID 93 (F): HA 4.057 4.057 4.256 -0.199 RESID 93 (F): C 171.620 171.620 175.452 -3.832 RESID 93 (F): CA 61.010 61.010 60.298 0.712 RESID 93 (F): CB 40.480 40.480 39.739 0.742 RESID 93 (F): H 8.443 8.443 8.718 -0.275 RESID 94 (D): N 110.650 110.650 117.095 -6.445 RESID 94 (D): HA 4.869 4.869 4.991 -0.122 RESID 94 (D): CA 48.530 48.530 52.113 -3.583 RESID 94 (D): H 7.860 7.860 7.946 -0.086 RESID 95 (P): HA 3.847 3.847 4.228 -0.381 RESID 95 (P): C 177.650 177.650 178.082 -0.432 RESID 95 (P): CA 63.290 63.290 65.111 -1.821 RESID 95 (P): CB 32.090 32.090 32.127 -0.036 RESID 96 (E): N 115.270 115.270 114.462 0.808 RESID 96 (E): HA 4.225 4.225 4.180 0.045 RESID 96 (E): C 175.310 175.310 176.578 -1.268 RESID 96 (E): CA 56.170 56.170 57.283 -1.113 RESID 96 (E): CB 30.000 30.000 29.397 0.603 RESID 96 (E): H 7.944 7.944 8.686 -0.742 RESID 97 (N): N 121.610 121.610 118.478 3.132 RESID 97 (N): HA 5.202 5.202 4.999 0.203 RESID 97 (N): CA 49.860 49.860 49.755 0.105 RESID 97 (N): H 8.190 8.190 7.606 0.584 RESID 98 (P): HA 4.169 4.169 4.294 -0.125 RESID 98 (P): C 176.940 176.940 176.233 0.707 RESID 98 (P): CA 63.290 63.290 63.969 -0.679 RESID 98 (P): CB 32.210 32.210 31.929 0.281 RESID 99 (Q): N 120.230 120.230 120.990 -0.760 RESID 99 (Q): HA 4.183 4.183 4.242 -0.059 RESID 99 (Q): C 176.660 176.660 174.660 2.000 RESID 99 (Q): CA 57.080 57.080 55.455 1.625 RESID 99 (Q): CB 28.990 28.990 28.569 0.421 RESID 99 (Q): H 8.174 8.174 7.823 0.351 RESID 100 (T): N 117.080 117.080 116.323 0.757 RESID 100 (T): HA 4.784 4.784 4.516 0.268 RESID 100 (T): C 174.540 174.540 174.313 0.227 RESID 100 (T): CA 59.870 59.870 59.911 -0.042 RESID 100 (T): CB 71.920 71.920 70.586 1.334 RESID 100 (T): H 8.241 8.241 8.218 0.023 RESID 101 (L): N 120.720 120.720 126.738 -6.018 RESID 101 (L): HA 4.639 4.639 4.945 -0.306 RESID 101 (L): C 177.930 177.930 175.905 2.025 RESID 101 (L): CA 54.660 54.660 55.058 -0.398 RESID 101 (L): CB 44.480 44.480 41.800 2.680 RESID 101 (L): H 8.809 8.809 9.212 -0.403 RESID 102 (R): N 124.040 124.040 125.816 -1.776 RESID 102 (R): HA 4.971 4.971 4.573 0.398 RESID 102 (R): C 174.500 174.500 173.244 1.256 RESID 102 (R): CA 54.710 54.710 54.148 0.562 RESID 102 (R): CB 32.000 32.000 32.129 -0.129 RESID 102 (R): H 8.327 8.327 8.253 0.074 RESID 103 (L): N 125.780 125.780 128.867 -3.087 RESID 103 (L): HA 5.370 5.370 5.039 0.331 RESID 103 (L): C 174.660 174.660 175.832 -1.172 RESID 103 (L): CA 54.660 54.660 54.019 0.641 RESID 103 (L): CB 44.780 44.780 43.375 1.405 RESID 103 (L): H 8.825 8.825 8.617 0.208 RESID 104 (E): N 119.100 119.100 119.863 -0.763 RESID 104 (E): HA 4.509 4.509 4.336 0.173 RESID 104 (E): C 175.110 175.110 175.115 -0.005 RESID 104 (E): CA 53.440 53.440 53.533 -0.093 RESID 104 (E): CB 34.020 34.020 33.742 0.278 RESID 104 (E): H 8.348 8.348 7.679 0.669 RESID 105 (F): N 121.070 121.070 119.251 1.819 RESID 105 (F): HA 4.611 4.611 4.612 -0.001 RESID 105 (F): C 177.060 177.060 176.795 0.265 RESID 105 (F): CA 61.190 61.190 58.858 2.332 RESID 105 (F): CB 39.180 39.180 39.794 -0.614 RESID 105 (F): H 9.227 9.227 8.630 0.597 RESID 106 (A): N 124.890 124.890 127.200 -2.310 RESID 106 (A): HA 4.425 4.425 4.686 -0.261 RESID 106 (A): C 175.860 175.860 177.006 -1.146 RESID 106 (A): CA 51.280 51.280 52.026 -0.746 RESID 106 (A): CB 19.750 19.750 20.148 -0.398 RESID 106 (A): H 9.567 9.567 8.841 0.726 RESID 107 (K): N 117.510 117.510 120.762 -3.252 RESID 107 (K): HA 4.172 4.172 4.193 -0.021 RESID 107 (K): C 176.060 176.060 175.525 0.535 RESID 107 (K): CA 57.150 57.150 57.230 -0.079 RESID 107 (K): CB 32.500 32.500 32.413 0.087 RESID 107 (K): H 8.581 8.581 8.615 -0.034 RESID 108 (A): N 118.700 118.700 121.407 -2.707 RESID 108 (A): HA 4.374 4.374 4.475 -0.101 RESID 108 (A): C 176.650 176.650 176.133 0.517 RESID 108 (A): CA 50.870 50.870 51.451 -0.581 RESID 108 (A): CB 21.520 21.520 21.060 0.460 RESID 108 (A): H 7.731 7.731 7.613 0.118 RESID 109 (N): N 116.530 116.530 120.327 -3.797 RESID 109 (N): HA 4.973 4.973 4.784 0.189 RESID 109 (N): C 175.940 175.940 174.646 1.294 RESID 109 (N): CA 53.130 53.130 53.443 -0.313 RESID 109 (N): CB 38.670 38.670 39.064 -0.394 RESID 109 (N): H 8.936 8.936 8.417 0.519 RESID 110 (T): N 116.260 116.260 118.396 -2.136 RESID 110 (T): HA 4.153 4.153 4.490 -0.337 RESID 110 (T): C 173.240 173.240 172.975 0.265 RESID 110 (T): CA 61.990 61.990 60.880 1.110 RESID 110 (T): CB 69.830 69.830 70.914 -1.084 RESID 110 (T): H 7.437 7.437 8.767 -1.330 RESID 111 (K): N 124.500 124.500 124.953 -0.453 RESID 111 (K): HA 4.247 4.247 4.561 -0.314 RESID 111 (K): C 176.140 176.140 176.289 -0.149 RESID 111 (K): CA 55.930 55.930 54.977 0.953 RESID 111 (K): CB 32.700 32.700 33.749 -1.049 RESID 111 (K): H 8.248 8.248 8.371 -0.123 RESID 112 (M): N 122.000 122.000 119.575 2.425 RESID 112 (M): HA 4.408 4.408 4.421 -0.013 RESID 112 (M): C 175.550 175.550 176.703 -1.153 RESID 112 (M): CA 54.780 54.780 55.320 -0.540 RESID 112 (M): CB 33.280 33.280 32.450 0.830 RESID 112 (M): H 8.290 8.290 8.398 -0.108 RESID 113 (A): N 125.150 125.150 123.684 1.466 RESID 113 (A): HA 4.256 4.256 4.371 -0.115 RESID 113 (A): C 177.580 177.580 176.631 0.949 RESID 113 (A): CA 52.470 52.470 52.510 -0.040 RESID 113 (A): CB 19.140 19.140 17.866 1.274 RESID 113 (A): H 8.213 8.213 7.749 0.464 RESID 114 (K): N 120.740 120.740 124.091 -3.351 RESID 114 (K): HA 4.256 4.256 4.298 -0.042 RESID 114 (K): C 176.790 176.790 175.225 1.565 RESID 114 (K): CA 56.340 56.340 56.293 0.047 RESID 114 (K): CB 32.870 32.870 34.270 -1.400 RESID 114 (K): H 8.261 8.261 8.079 0.182 RESID 115 (S): N 116.780 116.780 115.621 1.159 RESID 115 (S): HA 4.393 4.393 4.249 0.144 RESID 115 (S): C 174.710 174.710 173.590 1.120 RESID 115 (S): CA 58.410 58.410 58.748 -0.338 RESID 115 (S): CB 63.870 63.870 62.339 1.531 RESID 115 (S): H 8.268 8.268 8.514 -0.246 RESID 116 (K): N 123.210 123.210 121.289 1.921 RESID 116 (K): HA 4.291 4.291 4.210 0.081 RESID 116 (K): C 176.400 176.400 176.677 -0.277 RESID 116 (K): CA 56.330 56.330 56.270 0.061 RESID 116 (K): CB 32.710 32.710 32.279 0.431 RESID 116 (K): H 8.346 8.346 8.056 0.290 RESID 117 (L): N 122.470 122.470 129.562 -7.092 RESID 117 (L): HA 4.276 4.276 4.385 -0.109 RESID 117 (L): C 177.080 177.080 175.951 1.129 RESID 117 (L): CA 55.050 55.050 54.903 0.147 RESID 117 (L): CB 42.210 42.210 41.542 0.668 RESID 117 (L): H 8.093 8.093 8.658 -0.565 N HA C CA CB H RESID 28 (E): 1.261 -0.210 0.392 0.275 0.558 0.218 RESID 29 (E): -0.456 -0.311 1.938 2.193 -2.189 0.133 RESID 30 (V): 5.683 -0.465 -0.494 2.831 0.216 0.371 RESID 31 (R): 0.053 -0.015 -3.111 -1.076 -1.674 0.594 RESID 32 (T): -2.777 -0.132 0.454 -0.913 -0.003 -0.912 RESID 33 (L): -2.340 -0.178 -0.462 -0.679 -0.077 0.370 RESID 34 (F): 2.966 -0.110 0.640 0.852 1.385 0.237 RESID 35 (V): -0.372 0.431 -1.956 -1.226 2.033 0.233 RESID 36 (S): -1.390 0.198 -1.545 0.237 -0.465 0.428 RESID 37 (G): 0.328 ----- 1.128 0.140 ----- -0.801 RESID 38 (L): -1.813 -0.466 ----- 0.281 ----- 0.221 RESID 39 (P): ----- 0.098 -0.523 0.143 -0.671 ----- RESID 40 (V): -2.809 -0.140 0.485 0.328 -0.195 -0.335 RESID 41 (D): -0.730 -0.038 0.799 -0.531 -1.392 0.140 RESID 42 (I): -3.202 -0.312 -1.744 0.328 0.692 -0.584 RESID 43 (K): -5.306 0.036 ----- 1.081 ----- -0.795 RESID 44 (P): ----- -0.158 2.133 1.312 -0.062 ----- RESID 45 (R): -1.866 0.063 -1.953 -0.227 1.127 0.271 RESID 46 (E): -1.284 -0.124 -0.446 0.973 1.323 0.127 RESID 47 (L): -4.161 0.179 -0.350 -0.381 -0.038 -0.500 RESID 48 (Y): -0.670 0.199 -1.188 -1.283 -1.783 -0.739 RESID 49 (L): 0.900 -0.675 0.567 0.418 1.240 0.001 RESID 50 (L): -1.152 -0.395 -1.360 0.080 0.112 0.000 RESID 51 (F): -4.645 0.263 -3.002 -0.431 1.681 -0.694 RESID 52 (R): 0.287 -0.369 ----- -1.084 ----- 0.339 RESID 53 (P): ----- -0.104 -0.187 0.613 -0.636 ----- RESID 54 (F): -2.382 -0.378 0.386 2.344 0.497 0.227 RESID 55 (K): 0.938 -0.108 0.877 0.308 0.693 0.482 RESID 56 (G): 0.937 ----- 1.030 0.121 ----- 0.654 RESID 57 (Y): -2.006 -0.436 0.089 0.590 0.351 -0.315 RESID 58 (E): 0.147 0.039 0.097 -0.871 0.512 -0.052 RESID 59 (G): -1.643 ----- -1.712 0.659 ----- -0.909 RESID 60 (S): -5.080 0.434 -0.880 0.160 0.520 -0.043 RESID 61 (L): -7.881 -0.114 -0.065 0.794 1.004 -0.061 RESID 62 (I): -6.261 0.194 0.299 -0.973 1.022 0.070 RESID 63 (K): -1.547 -0.027 0.295 0.523 0.827 0.063 RESID 64 (L): -2.500 0.217 1.464 -0.562 0.431 -0.098 RESID 65 (T): -6.174 -0.002 -0.438 -0.181 -0.260 0.722 RESID 66 (A): -0.605 0.039 -1.391 -1.137 -0.558 0.150 RESID 67 (R): -1.439 -0.386 0.649 1.354 -1.492 0.074 RESID 68 (Q): 2.193 -0.025 ----- -0.263 ----- 0.338 RESID 69 (P): ----- 0.150 -1.248 0.305 0.881 ----- RESID 70 (V): -3.401 0.105 -0.697 -0.254 1.666 0.057 RESID 71 (G): -2.518 ----- -1.727 0.302 ----- 0.107 RESID 72 (F): -6.574 0.300 -0.459 -0.659 2.523 -0.424 RESID 73 (V): -3.797 0.044 -2.150 -0.802 1.607 -0.324 RESID 74 (I): 0.079 -0.095 -0.445 1.068 -6.289 0.219 RESID 75 (F): -3.144 -0.103 -0.210 -0.784 2.714 -1.401 RESID 76 (D): -1.949 -0.190 0.478 -0.829 -1.098 0.520 RESID 77 (S): -1.428 -0.094 -1.404 -0.336 0.300 -0.418 RESID 78 (R): -0.636 -0.286 0.590 0.899 0.228 0.402 RESID 79 (A): -0.264 -0.241 1.934 0.365 0.276 0.274 RESID 80 (G): 0.982 ----- 0.159 1.204 ----- 0.260 RESID 81 (A): -0.526 -0.216 -0.314 -0.477 -0.178 -0.249 RESID 82 (E): 1.245 -0.279 -0.910 0.201 0.421 0.016 RESID 83 (A): -2.085 -0.147 1.326 0.642 -0.104 0.063 RESID 84 (A): -1.623 -1.213 -1.345 -0.640 0.041 -1.200 RESID 85 (K): 0.127 -0.238 -0.927 0.555 0.497 -0.312 RESID 86 (N): -3.426 0.034 0.482 -0.785 -0.407 0.554 RESID 87 (A): -0.708 0.059 0.930 -0.003 0.740 0.053 RESID 88 (L): -2.784 0.080 0.313 0.132 2.274 -0.619 RESID 89 (N): 0.828 -0.376 1.404 2.418 0.337 0.033 RESID 90 (G): -0.129 ----- 0.525 0.990 ----- -0.332 RESID 91 (I): -6.330 0.281 1.315 0.285 -0.039 0.286 RESID 92 (R): -7.591 0.219 -0.465 -0.339 0.036 -0.301 RESID 93 (F): 1.121 -0.199 -3.832 0.712 0.742 -0.275 RESID 94 (D): -6.445 -0.122 ----- -3.583 ----- -0.086 RESID 95 (P): ----- -0.381 -0.432 -1.821 -0.036 ----- RESID 96 (E): 0.808 0.045 -1.268 -1.113 0.603 -0.742 RESID 97 (N): 3.132 0.203 ----- 0.105 ----- 0.584 RESID 98 (P): ----- -0.125 0.707 -0.679 0.281 ----- RESID 99 (Q): -0.760 -0.059 2.000 1.625 0.421 0.351 RESID 100 (T): 0.757 0.268 0.227 -0.042 1.334 0.023 RESID 101 (L): -6.018 -0.306 2.025 -0.398 2.680 -0.403 RESID 102 (R): -1.776 0.398 1.256 0.562 -0.129 0.074 RESID 103 (L): -3.087 0.331 -1.172 0.641 1.405 0.208 RESID 104 (E): -0.763 0.173 -0.005 -0.093 0.278 0.669 RESID 105 (F): 1.819 -0.001 0.265 2.332 -0.614 0.597 RESID 106 (A): -2.310 -0.261 -1.146 -0.746 -0.398 0.726 RESID 107 (K): -3.252 -0.021 0.535 -0.079 0.087 -0.034 RESID 108 (A): -2.707 -0.101 0.517 -0.581 0.460 0.118 RESID 109 (N): -3.797 0.189 1.294 -0.313 -0.394 0.519 RESID 110 (T): -2.136 -0.337 0.265 1.110 -1.084 -1.330 RESID 111 (K): -0.453 -0.314 -0.149 0.953 -1.049 -0.123 RESID 112 (M): 2.425 -0.013 -1.153 -0.540 0.830 -0.108 RESID 113 (A): 1.466 -0.115 0.949 -0.040 1.274 0.464 RESID 114 (K): -3.351 -0.042 1.565 0.047 -1.400 0.182 RESID 115 (S): 1.159 0.144 1.120 -0.338 1.531 -0.246 RESID 116 (K): 1.921 0.081 -0.277 0.061 0.431 0.290 RESID 117 (L): -7.092 -0.109 1.129 0.147 0.668 -0.565 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 84 Average Difference: 1.569 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 97 Average Difference: 0.053 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 85 Average Difference: 0.102 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 91 Average Difference: -0.088 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 79 Average Difference: -0.245 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 84 Average Difference: 0.026 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.471 -0.105 RESID 27 (E): C 176.230 176.230 174.479 1.751 RESID 27 (E): CA 56.240 56.240 56.768 -0.528 RESID 27 (E): CB 30.720 30.720 31.804 -1.084 RESID 28 (E): N 122.500 122.500 124.728 -2.228 RESID 28 (E): HA 4.262 4.262 4.575 -0.313 RESID 28 (E): C 175.860 175.860 175.135 0.725 RESID 28 (E): CA 56.360 56.360 56.413 -0.053 RESID 28 (E): CB 30.510 30.510 30.547 -0.037 RESID 28 (E): H 8.521 8.521 8.782 -0.261 RESID 29 (E): N 123.290 123.290 124.214 -0.924 RESID 29 (E): HA 4.231 4.231 4.649 -0.418 RESID 29 (E): C 176.740 176.740 175.596 1.144 RESID 29 (E): CA 56.360 56.360 54.689 1.671 RESID 29 (E): CB 30.840 30.840 32.831 -1.991 RESID 29 (E): H 8.521 8.521 8.471 0.050 RESID 30 (V): N 125.640 125.640 122.251 3.389 RESID 30 (V): HA 3.807 3.807 4.061 -0.254 RESID 30 (V): C 175.110 175.110 175.512 -0.402 RESID 30 (V): CA 65.080 65.080 63.628 1.452 RESID 30 (V): CB 31.330 31.330 32.185 -0.855 RESID 30 (V): H 8.715 8.715 8.470 0.245 RESID 31 (R): N 124.730 124.730 121.886 2.844 RESID 31 (R): HA 4.674 4.674 4.668 0.006 RESID 31 (R): C 172.600 172.600 175.159 -2.559 RESID 31 (R): CA 54.580 54.580 55.665 -1.085 RESID 31 (R): CB 29.750 29.750 31.242 -1.492 RESID 31 (R): H 9.378 9.378 8.530 0.848 RESID 32 (T): N 115.380 115.380 115.146 0.234 RESID 32 (T): HA 5.471 5.471 5.450 0.021 RESID 32 (T): C 173.810 173.810 173.440 0.370 RESID 32 (T): CA 61.250 61.250 61.866 -0.616 RESID 32 (T): CB 71.360 71.360 71.721 -0.361 RESID 32 (T): H 7.144 7.144 7.557 -0.413 RESID 33 (L): N 124.600 124.600 125.548 -0.948 RESID 33 (L): HA 4.927 4.927 5.167 -0.240 RESID 33 (L): C 174.960 174.960 175.202 -0.242 RESID 33 (L): CA 52.890 52.890 53.644 -0.754 RESID 33 (L): CB 44.910 44.910 45.513 -0.603 RESID 33 (L): H 9.701 9.701 9.406 0.295 RESID 34 (F): N 122.600 122.600 119.883 2.717 RESID 34 (F): HA 5.089 5.089 5.213 -0.124 RESID 34 (F): C 174.530 174.530 174.184 0.346 RESID 34 (F): CA 55.740 55.740 55.026 0.714 RESID 34 (F): CB 41.410 41.410 39.574 1.836 RESID 34 (F): H 9.411 9.411 9.260 0.151 RESID 35 (V): N 127.050 127.050 128.307 -1.257 RESID 35 (V): HA 4.726 4.726 4.612 0.114 RESID 35 (V): C 173.520 173.520 175.591 -2.071 RESID 35 (V): CA 60.650 60.650 61.852 -1.202 RESID 35 (V): CB 34.170 34.170 32.079 2.091 RESID 35 (V): H 8.878 8.878 8.797 0.081 RESID 36 (S): N 120.260 120.260 122.240 -1.980 RESID 36 (S): HA 4.876 4.876 4.712 0.164 RESID 36 (S): C 173.170 173.170 174.672 -1.502 RESID 36 (S): CA 56.700 56.700 56.522 0.178 RESID 36 (S): CB 65.440 65.440 65.833 -0.393 RESID 36 (S): H 8.964 8.964 9.117 -0.153 RESID 37 (G): N 108.690 108.690 108.317 0.373 RESID 37 (G): C 174.150 174.150 173.419 0.731 RESID 37 (G): CA 45.530 45.530 45.164 0.366 RESID 37 (G): H 8.567 8.567 9.154 -0.587 RESID 38 (L): N 118.640 118.640 122.074 -3.434 RESID 38 (L): HA 3.901 3.901 4.038 -0.137 RESID 38 (L): CA 51.410 51.410 51.967 -0.557 RESID 38 (L): H 7.426 7.426 7.340 0.086 RESID 39 (P): HA 4.550 4.550 4.430 0.120 RESID 39 (P): C 177.540 177.540 177.771 -0.231 RESID 39 (P): CA 62.130 62.130 61.930 0.200 RESID 39 (P): CB 32.210 32.210 32.750 -0.540 RESID 40 (V): N 114.990 114.990 119.161 -4.171 RESID 40 (V): HA 3.684 3.684 3.879 -0.195 RESID 40 (V): C 175.650 175.650 175.989 -0.339 RESID 40 (V): CA 64.460 64.460 63.943 0.517 RESID 40 (V): CB 31.730 31.730 32.016 -0.286 RESID 40 (V): H 8.311 8.311 8.544 -0.233 RESID 41 (D): N 117.410 117.410 117.760 -0.350 RESID 41 (D): HA 4.684 4.684 4.728 -0.044 RESID 41 (D): C 176.140 176.140 175.119 1.021 RESID 41 (D): CA 51.800 51.800 52.955 -1.155 RESID 41 (D): CB 39.680 39.680 40.734 -1.054 RESID 41 (D): H 7.809 7.809 8.020 -0.211 RESID 42 (I): N 119.180 119.180 122.561 -3.381 RESID 42 (I): HA 4.084 4.084 4.417 -0.333 RESID 42 (I): C 173.940 173.940 176.062 -2.122 RESID 42 (I): CA 60.770 60.770 61.556 -0.786 RESID 42 (I): CB 38.740 38.740 37.723 1.017 RESID 42 (I): H 7.098 7.098 7.622 -0.524 RESID 43 (K): N 126.520 126.520 130.901 -4.381 RESID 43 (K): HA 4.993 4.993 4.821 0.172 RESID 43 (K): CA 53.600 53.600 52.738 0.862 RESID 43 (K): H 8.963 8.963 9.014 -0.051 RESID 44 (P): HA 4.100 4.100 4.318 -0.218 RESID 44 (P): C 180.110 180.110 177.924 2.186 RESID 44 (P): CA 66.690 66.690 65.618 1.073 RESID 44 (P): CB 31.810 31.810 31.991 -0.181 RESID 45 (R): N 115.440 115.440 116.679 -1.239 RESID 45 (R): HA 4.243 4.243 4.386 -0.143 RESID 45 (R): C 176.200 176.200 177.783 -1.583 RESID 45 (R): CA 58.550 58.550 57.928 0.621 RESID 45 (R): CB 30.420 30.420 28.650 1.770 RESID 45 (R): H 8.922 8.922 8.692 0.230 RESID 46 (E): N 119.720 119.720 121.918 -2.198 RESID 46 (E): HA 4.038 4.038 4.227 -0.189 RESID 46 (E): C 178.820 178.820 178.753 0.067 RESID 46 (E): CA 60.210 60.210 59.177 1.033 RESID 46 (E): CB 30.880 30.880 29.809 1.071 RESID 46 (E): H 8.340 8.340 7.833 0.507 RESID 47 (L): N 115.570 115.570 119.858 -4.288 RESID 47 (L): HA 4.373 4.373 4.067 0.306 RESID 47 (L): C 178.380 178.380 178.653 -0.273 RESID 47 (L): CA 57.520 57.520 57.846 -0.326 RESID 47 (L): CB 41.680 41.680 41.819 -0.140 RESID 47 (L): H 7.196 7.196 7.807 -0.611 RESID 48 (Y): N 119.670 119.670 120.500 -0.830 RESID 48 (Y): HA 4.209 4.209 3.998 0.211 RESID 48 (Y): C 176.380 176.380 177.388 -1.008 RESID 48 (Y): CA 60.630 60.630 61.886 -1.256 RESID 48 (Y): CB 36.630 36.630 38.471 -1.841 RESID 48 (Y): H 6.816 6.816 7.492 -0.676 RESID 49 (L): N 118.190 118.190 117.305 0.885 RESID 49 (L): HA 3.202 3.202 3.894 -0.692 RESID 49 (L): C 179.030 179.030 178.994 0.036 RESID 49 (L): CA 57.740 57.740 57.211 0.529 RESID 49 (L): CB 43.230 43.230 41.742 1.488 RESID 49 (L): H 8.129 8.129 7.931 0.198 RESID 50 (L): N 117.130 117.130 120.105 -2.975 RESID 50 (L): HA 3.710 3.710 3.956 -0.246 RESID 50 (L): C 176.420 176.420 177.645 -1.225 RESID 50 (L): CA 57.290 57.290 57.679 -0.389 RESID 50 (L): CB 42.640 42.640 42.301 0.339 RESID 50 (L): H 7.543 7.543 7.852 -0.309 RESID 51 (F): N 110.420 110.420 113.950 -3.530 RESID 51 (F): HA 4.660 4.660 4.651 0.009 RESID 51 (F): C 175.110 175.110 176.308 -1.198 RESID 51 (F): CA 59.640 59.640 58.285 1.355 RESID 51 (F): CB 40.250 40.250 38.043 2.207 RESID 51 (F): H 7.439 7.439 7.962 -0.523 RESID 52 (R): N 120.680 120.680 120.781 -0.101 RESID 52 (R): HA 3.743 3.743 4.100 -0.357 RESID 52 (R): CA 59.920 59.920 59.380 0.540 RESID 52 (R): H 7.865 7.865 7.408 0.457 RESID 53 (P): HA 4.202 4.202 4.366 -0.164 RESID 53 (P): C 176.600 176.600 176.229 0.371 RESID 53 (P): CA 64.540 64.540 63.039 1.501 RESID 53 (P): CB 30.960 30.960 31.611 -0.651 RESID 54 (F): N 117.470 117.470 120.636 -3.166 RESID 54 (F): HA 4.256 4.256 4.615 -0.359 RESID 54 (F): C 175.500 175.500 175.311 0.189 RESID 54 (F): CA 59.200 59.200 57.273 1.927 RESID 54 (F): CB 38.680 38.680 39.270 -0.590 RESID 54 (F): H 7.943 7.943 7.394 0.549 RESID 55 (K): N 126.460 126.460 127.256 -0.796 RESID 55 (K): HA 4.153 4.153 4.339 -0.186 RESID 55 (K): C 177.900 177.900 176.805 1.095 RESID 55 (K): CA 58.040 58.040 57.343 0.697 RESID 55 (K): CB 32.530 32.530 31.802 0.728 RESID 55 (K): H 8.571 8.571 8.681 -0.110 RESID 56 (G): N 112.780 112.780 111.273 1.507 RESID 56 (G): C 174.830 174.830 174.078 0.752 RESID 56 (G): CA 45.150 45.150 44.829 0.321 RESID 56 (G): H 9.045 9.045 8.582 0.463 RESID 57 (Y): N 121.700 121.700 123.131 -1.431 RESID 57 (Y): HA 3.076 3.076 4.075 -0.999 RESID 57 (Y): C 175.260 175.260 175.344 -0.084 RESID 57 (Y): CA 59.650 59.650 59.391 0.259 RESID 57 (Y): CB 38.190 38.190 38.144 0.046 RESID 57 (Y): H 7.560 7.560 7.759 -0.199 RESID 58 (E): N 128.500 128.500 128.106 0.394 RESID 58 (E): HA 4.268 4.268 4.249 0.019 RESID 58 (E): C 175.700 175.700 175.764 -0.064 RESID 58 (E): CA 56.340 56.340 57.349 -1.009 RESID 58 (E): CB 31.730 31.730 31.170 0.560 RESID 58 (E): H 8.356 8.356 8.666 -0.310 RESID 59 (G): N 104.920 104.920 106.890 -1.970 RESID 59 (G): C 170.310 170.310 171.838 -1.528 RESID 59 (G): CA 45.530 45.530 44.933 0.597 RESID 59 (G): H 6.411 6.411 6.966 -0.555 RESID 60 (S): N 110.020 110.020 114.966 -4.946 RESID 60 (S): HA 5.468 5.468 5.218 0.250 RESID 60 (S): C 172.470 172.470 173.286 -0.816 RESID 60 (S): CA 57.170 57.170 57.309 -0.139 RESID 60 (S): CB 66.610 66.610 66.680 -0.070 RESID 60 (S): H 8.280 8.280 8.236 0.044 RESID 61 (L): N 118.490 118.490 125.224 -6.734 RESID 61 (L): HA 4.743 4.743 4.723 0.020 RESID 61 (L): C 174.600 174.600 175.458 -0.858 RESID 61 (L): CA 54.680 54.680 54.045 0.635 RESID 61 (L): CB 45.380 45.380 44.344 1.036 RESID 61 (L): H 8.953 8.953 9.067 -0.114 RESID 62 (I): N 120.760 120.760 123.230 -2.470 RESID 62 (I): HA 4.917 4.917 4.888 0.029 RESID 62 (I): C 175.600 175.600 176.101 -0.501 RESID 62 (I): CA 59.490 59.490 58.940 0.550 RESID 62 (I): CB 39.920 39.920 38.912 1.008 RESID 62 (I): H 8.639 8.639 8.620 0.019 RESID 63 (K): N 127.240 127.240 127.340 -0.100 RESID 63 (K): HA 4.702 4.702 4.659 0.043 RESID 63 (K): C 174.700 174.700 174.719 -0.019 RESID 63 (K): CA 54.550 54.550 54.715 -0.165 RESID 63 (K): CB 35.490 35.490 34.910 0.580 RESID 63 (K): H 9.145 9.145 9.001 0.144 RESID 64 (L): N 124.700 124.700 128.567 -3.867 RESID 64 (L): HA 4.702 4.702 4.514 0.188 RESID 64 (L): C 177.470 177.470 176.178 1.292 RESID 64 (L): CA 54.590 54.590 54.991 -0.401 RESID 64 (L): CB 42.420 42.420 40.954 1.466 RESID 64 (L): H 8.648 8.648 8.767 -0.119 RESID 65 (T): N 116.860 116.860 123.136 -6.276 RESID 65 (T): HA 4.521 4.521 4.512 0.009 RESID 65 (T): C 174.160 174.160 173.999 0.161 RESID 65 (T): CA 60.990 60.990 60.701 0.289 RESID 65 (T): CB 70.630 70.630 70.342 0.288 RESID 65 (T): H 8.330 8.330 7.819 0.511 RESID 66 (A): N 127.310 127.310 123.733 3.577 RESID 66 (A): HA 4.170 4.170 4.170 -0.000 RESID 66 (A): C 177.060 177.060 178.415 -1.355 RESID 66 (A): CA 53.590 53.590 54.207 -0.617 RESID 66 (A): CB 18.060 18.060 18.653 -0.593 RESID 66 (A): H 8.834 8.834 8.449 0.385 RESID 67 (R): N 113.660 113.660 116.649 -2.989 RESID 67 (R): HA 4.064 4.064 4.350 -0.286 RESID 67 (R): C 175.400 175.400 175.640 -0.240 RESID 67 (R): CA 57.310 57.310 56.666 0.644 RESID 67 (R): CB 29.770 29.770 31.270 -1.500 RESID 67 (R): H 8.335 8.335 8.339 -0.004 RESID 68 (Q): N 118.790 118.790 116.905 1.885 RESID 68 (Q): HA 4.815 4.815 4.649 0.166 RESID 68 (Q): CA 53.280 53.280 52.295 0.985 RESID 68 (Q): H 7.832 7.832 7.615 0.217 RESID 69 (P): HA 4.846 4.846 4.847 -0.001 RESID 69 (P): C 175.480 175.480 176.618 -1.138 RESID 69 (P): CA 62.900 62.900 62.478 0.422 RESID 69 (P): CB 32.450 32.450 31.450 1.000 RESID 70 (V): N 117.700 117.700 120.372 -2.672 RESID 70 (V): HA 4.542 4.542 4.112 0.430 RESID 70 (V): C 174.470 174.470 175.120 -0.650 RESID 70 (V): CA 60.040 60.040 60.371 -0.331 RESID 70 (V): CB 34.920 34.920 32.323 2.597 RESID 70 (V): H 8.722 8.722 8.446 0.276 RESID 71 (G): N 107.930 107.930 109.120 -1.190 RESID 71 (G): C 171.000 171.000 172.416 -1.416 RESID 71 (G): CA 43.990 43.990 44.033 -0.043 RESID 71 (G): H 8.716 8.716 8.510 0.206 RESID 72 (F): N 119.400 119.400 125.552 -6.152 RESID 72 (F): HA 5.635 5.635 5.182 0.453 RESID 72 (F): C 175.350 175.350 175.146 0.204 RESID 72 (F): CA 56.830 56.830 57.715 -0.885 RESID 72 (F): CB 42.110 42.110 39.383 2.727 RESID 72 (F): H 8.934 8.934 9.264 -0.330 RESID 73 (V): N 122.000 122.000 125.936 -3.936 RESID 73 (V): HA 4.563 4.563 4.311 0.252 RESID 73 (V): C 172.930 172.930 174.974 -2.044 RESID 73 (V): CA 60.760 60.760 61.833 -1.073 RESID 73 (V): CB 34.570 34.570 32.312 2.258 RESID 73 (V): H 8.934 8.934 9.069 -0.135 RESID 74 (I): N 128.000 128.000 127.903 0.097 RESID 74 (I): HA 4.867 4.867 4.968 -0.101 RESID 74 (I): C 173.700 173.700 175.019 -1.319 RESID 74 (I): CA 60.880 60.880 59.960 0.920 RESID 74 (I): CB 33.400 33.400 38.454 -5.054 RESID 74 (I): H 8.702 8.702 8.692 0.010 RESID 75 (F): N 125.200 125.200 125.908 -0.708 RESID 75 (F): HA 5.147 5.147 5.243 -0.096 RESID 75 (F): C 175.880 175.880 176.101 -0.221 RESID 75 (F): CA 56.220 56.220 56.892 -0.672 RESID 75 (F): CB 44.680 44.680 42.331 2.349 RESID 75 (F): H 8.200 8.200 8.764 -0.564 RESID 76 (D): N 119.150 119.150 120.209 -1.059 RESID 76 (D): HA 4.277 4.277 4.309 -0.032 RESID 76 (D): C 176.020 176.020 175.605 0.415 RESID 76 (D): CA 55.580 55.580 57.066 -1.486 RESID 76 (D): CB 40.520 40.520 41.776 -1.256 RESID 76 (D): H 9.400 9.400 9.026 0.374 RESID 77 (S): N 111.280 111.280 108.100 3.180 RESID 77 (S): HA 4.683 4.683 4.727 -0.044 RESID 77 (S): C 173.670 173.670 174.476 -0.806 RESID 77 (S): CA 56.620 56.620 57.298 -0.678 RESID 77 (S): CB 66.470 66.470 66.567 -0.096 RESID 77 (S): H 7.804 7.804 7.668 0.136 RESID 78 (R): N 125.240 125.240 121.927 3.313 RESID 78 (R): HA 4.030 4.030 4.346 -0.316 RESID 78 (R): C 177.710 177.710 177.721 -0.011 RESID 78 (R): CA 59.870 59.870 59.280 0.590 RESID 78 (R): CB 29.800 29.800 29.667 0.133 RESID 78 (R): H 9.348 9.348 9.001 0.347 RESID 79 (A): N 120.700 120.700 122.033 -1.333 RESID 79 (A): HA 4.200 4.200 4.400 -0.200 RESID 79 (A): C 181.360 181.360 179.598 1.762 RESID 79 (A): CA 55.280 55.280 54.603 0.677 RESID 79 (A): CB 18.150 18.150 18.100 0.050 RESID 79 (A): H 8.660 8.660 8.514 0.146 RESID 80 (G): N 107.500 107.500 105.699 1.801 RESID 80 (G): C 175.710 175.710 175.503 0.207 RESID 80 (G): CA 46.790 46.790 45.861 0.929 RESID 80 (G): H 8.161 8.161 7.735 0.426 RESID 81 (A): N 124.650 124.650 125.429 -0.779 RESID 81 (A): HA 2.576 2.576 3.006 -0.430 RESID 81 (A): C 178.570 178.570 178.671 -0.101 RESID 81 (A): CA 54.220 54.220 54.604 -0.384 RESID 81 (A): CB 18.180 18.180 18.493 -0.313 RESID 81 (A): H 7.298 7.298 7.896 -0.598 RESID 82 (E): N 118.890 118.890 117.953 0.937 RESID 82 (E): HA 3.731 3.731 3.869 -0.138 RESID 82 (E): C 177.800 177.800 178.622 -0.822 RESID 82 (E): CA 59.560 59.560 59.081 0.479 RESID 82 (E): CB 29.860 29.860 29.297 0.563 RESID 82 (E): H 8.930 8.930 8.721 0.209 RESID 83 (A): N 119.410 119.410 122.171 -2.761 RESID 83 (A): HA 4.117 4.117 4.144 -0.027 RESID 83 (A): C 180.810 180.810 179.474 1.336 RESID 83 (A): CA 54.890 54.890 54.672 0.218 RESID 83 (A): CB 18.150 18.150 18.025 0.125 RESID 83 (A): H 7.572 7.572 7.432 0.140 RESID 84 (A): N 120.280 120.280 121.240 -0.960 RESID 84 (A): HA 3.140 3.140 4.320 -1.180 RESID 84 (A): C 178.010 178.010 179.319 -1.309 RESID 84 (A): CA 54.730 54.730 55.066 -0.336 RESID 84 (A): CB 18.710 18.710 18.015 0.695 RESID 84 (A): H 6.950 6.950 7.620 -0.670 RESID 85 (K): N 118.040 118.040 119.300 -1.260 RESID 85 (K): HA 3.588 3.588 3.819 -0.231 RESID 85 (K): C 177.700 177.700 178.332 -0.632 RESID 85 (K): CA 59.560 59.560 59.544 0.016 RESID 85 (K): CB 32.090 32.090 32.118 -0.028 RESID 85 (K): H 8.042 8.042 8.235 -0.193 RESID 86 (N): N 114.630 114.630 117.026 -2.396 RESID 86 (N): HA 4.473 4.473 4.504 -0.031 RESID 86 (N): C 177.320 177.320 176.973 0.347 RESID 86 (N): CA 55.070 55.070 56.050 -0.980 RESID 86 (N): CB 37.990 37.990 38.414 -0.424 RESID 86 (N): H 8.087 8.087 8.049 0.038 RESID 87 (A): N 120.200 120.200 121.263 -1.063 RESID 87 (A): HA 4.307 4.307 4.265 0.042 RESID 87 (A): C 179.630 179.630 178.503 1.127 RESID 87 (A): CA 54.300 54.300 54.047 0.252 RESID 87 (A): CB 20.180 20.180 20.087 0.093 RESID 87 (A): H 7.557 7.557 7.626 -0.069 RESID 88 (L): N 114.210 114.210 116.344 -2.134 RESID 88 (L): HA 4.413 4.413 4.546 -0.133 RESID 88 (L): C 176.580 176.580 176.226 0.354 RESID 88 (L): CA 54.410 54.410 54.045 0.365 RESID 88 (L): CB 44.330 44.330 42.938 1.391 RESID 88 (L): H 7.561 7.561 7.893 -0.332 RESID 89 (N): N 117.970 117.970 118.176 -0.206 RESID 89 (N): HA 4.256 4.256 4.481 -0.225 RESID 89 (N): C 177.700 177.700 176.453 1.247 RESID 89 (N): CA 55.990 55.990 53.963 2.027 RESID 89 (N): CB 38.570 38.570 38.289 0.281 RESID 89 (N): H 7.550 7.550 8.045 -0.495 RESID 90 (G): N 112.220 112.220 113.475 -1.255 RESID 90 (G): C 174.360 174.360 173.831 0.529 RESID 90 (G): CA 45.760 45.760 44.872 0.888 RESID 90 (G): H 8.734 8.734 9.008 -0.274 RESID 91 (I): N 115.840 115.840 121.240 -5.400 RESID 91 (I): HA 4.476 4.476 4.228 0.248 RESID 91 (I): C 175.940 175.940 174.898 1.042 RESID 91 (I): CA 60.520 60.520 60.035 0.485 RESID 91 (I): CB 39.020 39.020 39.584 -0.564 RESID 91 (I): H 7.518 7.518 7.311 0.207 RESID 92 (R): N 120.160 120.160 127.870 -7.710 RESID 92 (R): HA 4.477 4.477 4.183 0.294 RESID 92 (R): C 175.840 175.840 176.142 -0.302 RESID 92 (R): CA 56.660 56.660 56.684 -0.024 RESID 92 (R): CB 30.550 30.550 29.020 1.530 RESID 92 (R): H 8.461 8.461 8.798 -0.337 RESID 93 (F): N 126.780 126.780 126.386 0.394 RESID 93 (F): HA 4.057 4.057 4.309 -0.252 RESID 93 (F): C 171.620 171.620 175.499 -3.879 RESID 93 (F): CA 61.010 61.010 59.722 1.288 RESID 93 (F): CB 40.480 40.480 40.148 0.332 RESID 93 (F): H 8.443 8.443 8.502 -0.059 RESID 94 (D): N 110.650 110.650 117.922 -7.272 RESID 94 (D): HA 4.869 4.869 4.858 0.011 RESID 94 (D): CA 48.530 48.530 51.276 -2.746 RESID 94 (D): H 7.860 7.860 7.698 0.162 RESID 95 (P): HA 3.847 3.847 4.379 -0.532 RESID 95 (P): C 177.650 177.650 176.992 0.658 RESID 95 (P): CA 63.290 63.290 64.415 -1.125 RESID 95 (P): CB 32.090 32.090 32.624 -0.534 RESID 96 (E): N 115.270 115.270 117.595 -2.325 RESID 96 (E): HA 4.225 4.225 4.259 -0.034 RESID 96 (E): C 175.310 175.310 176.326 -1.016 RESID 96 (E): CA 56.170 56.170 56.814 -0.644 RESID 96 (E): CB 30.000 30.000 30.279 -0.279 RESID 96 (E): H 7.944 7.944 8.319 -0.375 RESID 97 (N): N 121.610 121.610 118.652 2.958 RESID 97 (N): HA 5.202 5.202 4.997 0.205 RESID 97 (N): CA 49.860 49.860 50.138 -0.278 RESID 97 (N): H 8.190 8.190 7.606 0.584 RESID 98 (P): HA 4.169 4.169 4.279 -0.110 RESID 98 (P): C 176.940 176.940 176.564 0.376 RESID 98 (P): CA 63.290 63.290 63.908 -0.618 RESID 98 (P): CB 32.210 32.210 31.898 0.312 RESID 99 (Q): N 120.230 120.230 120.855 -0.625 RESID 99 (Q): HA 4.183 4.183 4.184 -0.001 RESID 99 (Q): C 176.660 176.660 175.164 1.496 RESID 99 (Q): CA 57.080 57.080 56.564 0.516 RESID 99 (Q): CB 28.990 28.990 28.759 0.231 RESID 99 (Q): H 8.174 8.174 8.047 0.127 RESID 100 (T): N 117.080 117.080 116.554 0.526 RESID 100 (T): HA 4.784 4.784 4.646 0.138 RESID 100 (T): C 174.540 174.540 173.166 1.374 RESID 100 (T): CA 59.870 59.870 59.566 0.304 RESID 100 (T): CB 71.920 71.920 71.350 0.570 RESID 100 (T): H 8.241 8.241 8.003 0.238 RESID 101 (L): N 120.720 120.720 125.579 -4.859 RESID 101 (L): HA 4.639 4.639 5.004 -0.365 RESID 101 (L): C 177.930 177.930 174.690 3.240 RESID 101 (L): CA 54.660 54.660 54.098 0.562 RESID 101 (L): CB 44.480 44.480 44.309 0.171 RESID 101 (L): H 8.809 8.809 9.270 -0.461 RESID 102 (R): N 124.040 124.040 126.794 -2.754 RESID 102 (R): HA 4.971 4.971 4.690 0.281 RESID 102 (R): C 174.500 174.500 173.363 1.137 RESID 102 (R): CA 54.710 54.710 54.838 -0.128 RESID 102 (R): CB 32.000 32.000 33.685 -1.685 RESID 102 (R): H 8.327 8.327 9.106 -0.779 RESID 103 (L): N 125.780 125.780 127.282 -1.502 RESID 103 (L): HA 5.370 5.370 4.929 0.441 RESID 103 (L): C 174.660 174.660 175.646 -0.986 RESID 103 (L): CA 54.660 54.660 53.862 0.798 RESID 103 (L): CB 44.780 44.780 43.362 1.418 RESID 103 (L): H 8.825 8.825 8.454 0.371 RESID 104 (E): N 119.100 119.100 121.469 -2.369 RESID 104 (E): HA 4.509 4.509 4.354 0.155 RESID 104 (E): C 175.110 175.110 174.796 0.314 RESID 104 (E): CA 53.440 53.440 53.063 0.376 RESID 104 (E): CB 34.020 34.020 33.675 0.346 RESID 104 (E): H 8.348 8.348 7.848 0.500 RESID 105 (F): N 121.070 121.070 121.545 -0.475 RESID 105 (F): HA 4.611 4.611 4.637 -0.026 RESID 105 (F): C 177.060 177.060 176.802 0.258 RESID 105 (F): CA 61.190 61.190 59.534 1.656 RESID 105 (F): CB 39.180 39.180 39.769 -0.589 RESID 105 (F): H 9.227 9.227 8.759 0.468 RESID 106 (A): N 124.890 124.890 127.923 -3.033 RESID 106 (A): HA 4.425 4.425 4.711 -0.286 RESID 106 (A): C 175.860 175.860 176.666 -0.806 RESID 106 (A): CA 51.280 51.280 52.251 -0.971 RESID 106 (A): CB 19.750 19.750 19.976 -0.226 RESID 106 (A): H 9.567 9.567 8.628 0.939 RESID 107 (K): N 117.510 117.510 121.001 -3.491 RESID 107 (K): HA 4.172 4.172 4.260 -0.088 RESID 107 (K): C 176.060 176.060 175.517 0.543 RESID 107 (K): CA 57.150 57.150 56.711 0.439 RESID 107 (K): CB 32.500 32.500 32.345 0.155 RESID 107 (K): H 8.581 8.581 8.598 -0.017 RESID 108 (A): N 118.700 118.700 121.537 -2.837 RESID 108 (A): HA 4.374 4.374 4.544 -0.170 RESID 108 (A): C 176.650 176.650 176.120 0.530 RESID 108 (A): CA 50.870 50.870 51.463 -0.593 RESID 108 (A): CB 21.520 21.520 21.253 0.267 RESID 108 (A): H 7.731 7.731 7.661 0.070 RESID 109 (N): N 116.530 116.530 123.168 -6.638 RESID 109 (N): HA 4.973 4.973 4.799 0.174 RESID 109 (N): C 175.940 175.940 174.903 1.037 RESID 109 (N): CA 53.130 53.130 53.348 -0.218 RESID 109 (N): CB 38.670 38.670 38.706 -0.036 RESID 109 (N): H 8.936 8.936 8.561 0.375 RESID 110 (T): N 116.260 116.260 120.154 -3.894 RESID 110 (T): HA 4.153 4.153 4.598 -0.445 RESID 110 (T): C 173.240 173.240 172.826 0.414 RESID 110 (T): CA 61.990 61.990 61.495 0.495 RESID 110 (T): CB 69.830 69.830 71.101 -1.271 RESID 110 (T): H 7.437 7.437 9.130 -1.693 RESID 111 (K): N 124.500 124.500 123.467 1.033 RESID 111 (K): HA 4.247 4.247 4.588 -0.341 RESID 111 (K): C 176.140 176.140 175.602 0.538 RESID 111 (K): CA 55.930 55.930 55.211 0.719 RESID 111 (K): CB 32.700 32.700 34.516 -1.816 RESID 111 (K): H 8.248 8.248 8.371 -0.123 RESID 112 (M): N 122.000 122.000 119.834 2.166 RESID 112 (M): HA 4.408 4.408 4.411 -0.003 RESID 112 (M): C 175.550 175.550 177.416 -1.866 RESID 112 (M): CA 54.780 54.780 56.736 -1.956 RESID 112 (M): CB 33.280 33.280 32.866 0.414 RESID 112 (M): H 8.290 8.290 8.574 -0.284 RESID 113 (A): N 125.150 125.150 122.553 2.597 RESID 113 (A): HA 4.256 4.256 4.291 -0.035 RESID 113 (A): C 177.580 177.580 176.618 0.962 RESID 113 (A): CA 52.470 52.470 52.300 0.170 RESID 113 (A): CB 19.140 19.140 18.669 0.470 RESID 113 (A): H 8.213 8.213 7.994 0.219 RESID 114 (K): N 120.740 120.740 125.154 -4.414 RESID 114 (K): HA 4.256 4.256 4.440 -0.184 RESID 114 (K): C 176.790 176.790 175.280 1.510 RESID 114 (K): CA 56.340 56.340 55.672 0.668 RESID 114 (K): CB 32.870 32.870 33.987 -1.117 RESID 114 (K): H 8.261 8.261 8.305 -0.044 RESID 115 (S): N 116.780 116.780 120.740 -3.960 RESID 115 (S): HA 4.393 4.393 4.501 -0.108 RESID 115 (S): C 174.710 174.710 173.581 1.129 RESID 115 (S): CA 58.410 58.410 57.523 0.887 RESID 115 (S): CB 63.870 63.870 64.246 -0.376 RESID 115 (S): H 8.268 8.268 8.593 -0.325 RESID 116 (K): N 123.210 123.210 126.905 -3.695 RESID 116 (K): HA 4.291 4.291 4.267 0.024 RESID 116 (K): C 176.400 176.400 176.364 0.036 RESID 116 (K): CA 56.330 56.330 56.758 -0.428 RESID 116 (K): CB 32.710 32.710 32.361 0.349 RESID 116 (K): H 8.346 8.346 8.646 -0.300 RESID 117 (L): N 122.470 122.470 126.739 -4.269 RESID 117 (L): HA 4.276 4.276 4.426 -0.150 RESID 117 (L): C 177.080 177.080 177.552 -0.472 RESID 117 (L): CA 55.050 55.050 54.838 0.212 RESID 117 (L): CB 42.210 42.210 42.169 0.041 RESID 117 (L): H 8.093 8.093 8.647 -0.554 N HA C CA CB H RESID 28 (E): -2.228 -0.313 0.725 -0.053 -0.037 -0.261 RESID 29 (E): -0.924 -0.418 1.144 1.671 -1.991 0.050 RESID 30 (V): 3.389 -0.254 -0.402 1.452 -0.855 0.245 RESID 31 (R): 2.844 0.006 -2.559 -1.085 -1.492 0.848 RESID 32 (T): 0.234 0.021 0.370 -0.616 -0.361 -0.413 RESID 33 (L): -0.948 -0.240 -0.242 -0.754 -0.603 0.295 RESID 34 (F): 2.717 -0.124 0.346 0.714 1.836 0.151 RESID 35 (V): -1.257 0.114 -2.071 -1.202 2.091 0.081 RESID 36 (S): -1.980 0.164 -1.502 0.178 -0.393 -0.153 RESID 37 (G): 0.373 ----- 0.731 0.366 ----- -0.587 RESID 38 (L): -3.434 -0.137 ----- -0.557 ----- 0.086 RESID 39 (P): ----- 0.120 -0.231 0.200 -0.540 ----- RESID 40 (V): -4.171 -0.195 -0.339 0.517 -0.286 -0.233 RESID 41 (D): -0.350 -0.044 1.021 -1.155 -1.054 -0.211 RESID 42 (I): -3.381 -0.333 -2.122 -0.786 1.017 -0.524 RESID 43 (K): -4.381 0.172 ----- 0.862 ----- -0.051 RESID 44 (P): ----- -0.218 2.186 1.073 -0.181 ----- RESID 45 (R): -1.239 -0.143 -1.583 0.621 1.770 0.230 RESID 46 (E): -2.198 -0.189 0.067 1.033 1.071 0.507 RESID 47 (L): -4.288 0.306 -0.273 -0.326 -0.140 -0.611 RESID 48 (Y): -0.830 0.211 -1.008 -1.256 -1.841 -0.676 RESID 49 (L): 0.885 -0.692 0.036 0.529 1.488 0.198 RESID 50 (L): -2.975 -0.246 -1.225 -0.389 0.339 -0.309 RESID 51 (F): -3.530 0.009 -1.198 1.355 2.207 -0.523 RESID 52 (R): -0.101 -0.357 ----- 0.540 ----- 0.457 RESID 53 (P): ----- -0.164 0.371 1.501 -0.651 ----- RESID 54 (F): -3.166 -0.359 0.189 1.927 -0.590 0.549 RESID 55 (K): -0.796 -0.186 1.095 0.697 0.728 -0.110 RESID 56 (G): 1.507 ----- 0.752 0.321 ----- 0.463 RESID 57 (Y): -1.431 -0.999 -0.084 0.259 0.046 -0.199 RESID 58 (E): 0.394 0.019 -0.064 -1.009 0.560 -0.310 RESID 59 (G): -1.970 ----- -1.528 0.597 ----- -0.555 RESID 60 (S): -4.946 0.250 -0.816 -0.139 -0.070 0.044 RESID 61 (L): -6.734 0.020 -0.858 0.635 1.036 -0.114 RESID 62 (I): -2.470 0.029 -0.501 0.550 1.008 0.019 RESID 63 (K): -0.100 0.043 -0.019 -0.165 0.580 0.144 RESID 64 (L): -3.867 0.188 1.292 -0.401 1.466 -0.119 RESID 65 (T): -6.276 0.009 0.161 0.289 0.288 0.511 RESID 66 (A): 3.577 -0.000 -1.355 -0.617 -0.593 0.385 RESID 67 (R): -2.989 -0.286 -0.240 0.644 -1.500 -0.004 RESID 68 (Q): 1.885 0.166 ----- 0.985 ----- 0.217 RESID 69 (P): ----- -0.001 -1.138 0.422 1.000 ----- RESID 70 (V): -2.672 0.430 -0.650 -0.331 2.597 0.276 RESID 71 (G): -1.190 ----- -1.416 -0.043 ----- 0.206 RESID 72 (F): -6.152 0.453 0.204 -0.885 2.727 -0.330 RESID 73 (V): -3.936 0.252 -2.044 -1.073 2.258 -0.135 RESID 74 (I): 0.097 -0.101 -1.319 0.920 -5.054 0.010 RESID 75 (F): -0.708 -0.096 -0.221 -0.672 2.349 -0.564 RESID 76 (D): -1.059 -0.032 0.415 -1.486 -1.256 0.374 RESID 77 (S): 3.180 -0.044 -0.806 -0.678 -0.096 0.136 RESID 78 (R): 3.313 -0.316 -0.011 0.590 0.133 0.347 RESID 79 (A): -1.333 -0.200 1.762 0.677 0.050 0.146 RESID 80 (G): 1.801 ----- 0.207 0.929 ----- 0.426 RESID 81 (A): -0.779 -0.430 -0.101 -0.384 -0.313 -0.598 RESID 82 (E): 0.937 -0.138 -0.822 0.479 0.563 0.209 RESID 83 (A): -2.761 -0.027 1.336 0.218 0.125 0.140 RESID 84 (A): -0.960 -1.180 -1.309 -0.336 0.695 -0.670 RESID 85 (K): -1.260 -0.231 -0.632 0.016 -0.028 -0.193 RESID 86 (N): -2.396 -0.031 0.347 -0.980 -0.424 0.038 RESID 87 (A): -1.063 0.042 1.127 0.252 0.093 -0.069 RESID 88 (L): -2.134 -0.133 0.354 0.365 1.391 -0.332 RESID 89 (N): -0.206 -0.225 1.247 2.027 0.281 -0.495 RESID 90 (G): -1.255 ----- 0.529 0.888 ----- -0.274 RESID 91 (I): -5.400 0.248 1.042 0.485 -0.564 0.207 RESID 92 (R): -7.710 0.294 -0.302 -0.024 1.530 -0.337 RESID 93 (F): 0.394 -0.252 -3.879 1.288 0.332 -0.059 RESID 94 (D): -7.272 0.011 ----- -2.746 ----- 0.162 RESID 95 (P): ----- -0.532 0.658 -1.125 -0.534 ----- RESID 96 (E): -2.325 -0.034 -1.016 -0.644 -0.279 -0.375 RESID 97 (N): 2.958 0.205 ----- -0.278 ----- 0.584 RESID 98 (P): ----- -0.110 0.376 -0.618 0.312 ----- RESID 99 (Q): -0.625 -0.001 1.496 0.516 0.231 0.127 RESID 100 (T): 0.526 0.138 1.374 0.304 0.570 0.238 RESID 101 (L): -4.859 -0.365 3.240 0.562 0.171 -0.461 RESID 102 (R): -2.754 0.281 1.137 -0.128 -1.685 -0.779 RESID 103 (L): -1.502 0.441 -0.986 0.798 1.418 0.371 RESID 104 (E): -2.369 0.155 0.314 0.376 0.346 0.500 RESID 105 (F): -0.475 -0.026 0.258 1.656 -0.589 0.468 RESID 106 (A): -3.033 -0.286 -0.806 -0.971 -0.226 0.939 RESID 107 (K): -3.491 -0.088 0.543 0.439 0.155 -0.017 RESID 108 (A): -2.837 -0.170 0.530 -0.593 0.267 0.070 RESID 109 (N): -6.638 0.174 1.037 -0.218 -0.036 0.375 RESID 110 (T): -3.894 -0.445 0.414 0.495 -1.271 -1.693 RESID 111 (K): 1.033 -0.341 0.538 0.719 -1.816 -0.123 RESID 112 (M): 2.166 -0.003 -1.866 -1.956 0.414 -0.284 RESID 113 (A): 2.597 -0.035 0.962 0.170 0.470 0.219 RESID 114 (K): -4.414 -0.184 1.510 0.668 -1.117 -0.044 RESID 115 (S): -3.960 -0.108 1.129 0.887 -0.376 -0.325 RESID 116 (K): -3.695 0.024 0.036 -0.428 0.349 -0.300 RESID 117 (L): -4.269 -0.150 -0.472 0.212 0.041 -0.554 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 84 Average Difference: 1.637 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 97 Average Difference: 0.052 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 85 Average Difference: 0.043 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 91 Average Difference: -0.102 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 79 Average Difference: -0.107 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 84 Average Difference: 0.035 +/- 0.412 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.398 -0.032 RESID 27 (E): C 176.230 176.230 176.116 0.114 RESID 27 (E): CA 56.240 56.240 57.099 -0.859 RESID 27 (E): CB 30.720 30.720 30.834 -0.114 RESID 28 (E): N 122.500 122.500 122.369 0.131 RESID 28 (E): HA 4.262 4.262 4.541 -0.279 RESID 28 (E): C 175.860 175.860 175.082 0.778 RESID 28 (E): CA 56.360 56.360 55.512 0.848 RESID 28 (E): CB 30.510 30.510 28.977 1.533 RESID 28 (E): H 8.521 8.521 8.372 0.149 RESID 29 (E): N 123.290 123.290 123.860 -0.570 RESID 29 (E): HA 4.231 4.231 4.572 -0.341 RESID 29 (E): C 176.740 176.740 175.378 1.362 RESID 29 (E): CA 56.360 56.360 54.801 1.559 RESID 29 (E): CB 30.840 30.840 30.377 0.463 RESID 29 (E): H 8.521 8.521 8.061 0.460 RESID 30 (V): N 125.640 125.640 125.444 0.196 RESID 30 (V): HA 3.807 3.807 4.056 -0.249 RESID 30 (V): C 175.110 175.110 175.963 -0.853 RESID 30 (V): CA 65.080 65.080 63.361 1.719 RESID 30 (V): CB 31.330 31.330 30.757 0.573 RESID 30 (V): H 8.715 8.715 8.536 0.179 RESID 31 (R): N 124.730 124.730 125.472 -0.742 RESID 31 (R): HA 4.674 4.674 4.877 -0.203 RESID 31 (R): C 172.600 172.600 175.777 -3.177 RESID 31 (R): CA 54.580 54.580 55.796 -1.216 RESID 31 (R): CB 29.750 29.750 32.709 -2.959 RESID 31 (R): H 9.378 9.378 10.128 -0.750 RESID 32 (T): N 115.380 115.380 119.339 -3.959 RESID 32 (T): HA 5.471 5.471 5.373 0.098 RESID 32 (T): C 173.810 173.810 173.403 0.407 RESID 32 (T): CA 61.250 61.250 62.946 -1.696 RESID 32 (T): CB 71.360 71.360 70.553 0.807 RESID 32 (T): H 7.144 7.144 7.948 -0.804 RESID 33 (L): N 124.600 124.600 128.149 -3.549 RESID 33 (L): HA 4.927 4.927 5.153 -0.226 RESID 33 (L): C 174.960 174.960 175.691 -0.731 RESID 33 (L): CA 52.890 52.890 54.074 -1.184 RESID 33 (L): CB 44.910 44.910 43.881 1.029 RESID 33 (L): H 9.701 9.701 9.378 0.323 RESID 34 (F): N 122.600 122.600 121.574 1.026 RESID 34 (F): HA 5.089 5.089 5.073 0.016 RESID 34 (F): C 174.530 174.530 174.167 0.363 RESID 34 (F): CA 55.740 55.740 55.055 0.685 RESID 34 (F): CB 41.410 41.410 39.434 1.976 RESID 34 (F): H 9.411 9.411 9.244 0.167 RESID 35 (V): N 127.050 127.050 127.934 -0.884 RESID 35 (V): HA 4.726 4.726 4.354 0.372 RESID 35 (V): C 173.520 173.520 175.479 -1.959 RESID 35 (V): CA 60.650 60.650 61.490 -0.840 RESID 35 (V): CB 34.170 34.170 31.705 2.465 RESID 35 (V): H 8.878 8.878 8.601 0.277 RESID 36 (S): N 120.260 120.260 120.809 -0.549 RESID 36 (S): HA 4.876 4.876 4.665 0.211 RESID 36 (S): C 173.170 173.170 174.431 -1.261 RESID 36 (S): CA 56.700 56.700 56.527 0.173 RESID 36 (S): CB 65.440 65.440 65.742 -0.302 RESID 36 (S): H 8.964 8.964 8.153 0.811 RESID 37 (G): N 108.690 108.690 108.014 0.676 RESID 37 (G): C 174.150 174.150 173.464 0.686 RESID 37 (G): CA 45.530 45.530 45.259 0.271 RESID 37 (G): H 8.567 8.567 9.012 -0.445 RESID 38 (L): N 118.640 118.640 120.706 -2.066 RESID 38 (L): HA 3.901 3.901 4.312 -0.411 RESID 38 (L): CA 51.410 51.410 51.288 0.122 RESID 38 (L): H 7.426 7.426 8.026 -0.600 RESID 39 (P): HA 4.550 4.550 4.422 0.128 RESID 39 (P): C 177.540 177.540 177.336 0.204 RESID 39 (P): CA 62.130 62.130 62.532 -0.402 RESID 39 (P): CB 32.210 32.210 32.553 -0.343 RESID 40 (V): N 114.990 114.990 118.496 -3.506 RESID 40 (V): HA 3.684 3.684 3.904 -0.220 RESID 40 (V): C 175.650 175.650 175.437 0.213 RESID 40 (V): CA 64.460 64.460 63.737 0.723 RESID 40 (V): CB 31.730 31.730 32.107 -0.377 RESID 40 (V): H 8.311 8.311 8.338 -0.027 RESID 41 (D): N 117.410 117.410 118.187 -0.777 RESID 41 (D): HA 4.684 4.684 4.702 -0.018 RESID 41 (D): C 176.140 176.140 175.402 0.738 RESID 41 (D): CA 51.800 51.800 52.687 -0.887 RESID 41 (D): CB 39.680 39.680 40.768 -1.088 RESID 41 (D): H 7.809 7.809 7.854 -0.045 RESID 42 (I): N 119.180 119.180 122.043 -2.863 RESID 42 (I): HA 4.084 4.084 4.316 -0.232 RESID 42 (I): C 173.940 173.940 175.998 -2.058 RESID 42 (I): CA 60.770 60.770 60.868 -0.098 RESID 42 (I): CB 38.740 38.740 37.834 0.906 RESID 42 (I): H 7.098 7.098 7.466 -0.368 RESID 43 (K): N 126.520 126.520 131.896 -5.376 RESID 43 (K): HA 4.993 4.993 4.932 0.061 RESID 43 (K): CA 53.600 53.600 52.937 0.663 RESID 43 (K): H 8.963 8.963 9.757 -0.794 RESID 44 (P): HA 4.100 4.100 4.268 -0.168 RESID 44 (P): C 180.110 180.110 177.701 2.409 RESID 44 (P): CA 66.690 66.690 65.387 1.303 RESID 44 (P): CB 31.810 31.810 31.876 -0.066 RESID 45 (R): N 115.440 115.440 117.560 -2.120 RESID 45 (R): HA 4.243 4.243 4.399 -0.156 RESID 45 (R): C 176.200 176.200 177.870 -1.670 RESID 45 (R): CA 58.550 58.550 58.041 0.509 RESID 45 (R): CB 30.420 30.420 28.819 1.601 RESID 45 (R): H 8.922 8.922 8.613 0.309 RESID 46 (E): N 119.720 119.720 121.622 -1.902 RESID 46 (E): HA 4.038 4.038 4.203 -0.165 RESID 46 (E): C 178.820 178.820 179.249 -0.429 RESID 46 (E): CA 60.210 60.210 59.497 0.713 RESID 46 (E): CB 30.880 30.880 29.546 1.334 RESID 46 (E): H 8.340 8.340 8.271 0.069 RESID 47 (L): N 115.570 115.570 118.935 -3.365 RESID 47 (L): HA 4.373 4.373 4.335 0.038 RESID 47 (L): C 178.380 178.380 178.712 -0.332 RESID 47 (L): CA 57.520 57.520 57.570 -0.050 RESID 47 (L): CB 41.680 41.680 41.699 -0.019 RESID 47 (L): H 7.196 7.196 7.865 -0.669 RESID 48 (Y): N 119.670 119.670 120.969 -1.299 RESID 48 (Y): HA 4.209 4.209 4.165 0.044 RESID 48 (Y): C 176.380 176.380 177.485 -1.105 RESID 48 (Y): CA 60.630 60.630 62.058 -1.428 RESID 48 (Y): CB 36.630 36.630 38.493 -1.863 RESID 48 (Y): H 6.816 6.816 7.537 -0.721 RESID 49 (L): N 118.190 118.190 118.063 0.127 RESID 49 (L): HA 3.202 3.202 3.868 -0.666 RESID 49 (L): C 179.030 179.030 178.783 0.247 RESID 49 (L): CA 57.740 57.740 57.602 0.138 RESID 49 (L): CB 43.230 43.230 41.992 1.238 RESID 49 (L): H 8.129 8.129 8.392 -0.263 RESID 50 (L): N 117.130 117.130 119.520 -2.390 RESID 50 (L): HA 3.710 3.710 4.089 -0.379 RESID 50 (L): C 176.420 176.420 177.722 -1.302 RESID 50 (L): CA 57.290 57.290 57.720 -0.430 RESID 50 (L): CB 42.640 42.640 42.581 0.059 RESID 50 (L): H 7.543 7.543 7.655 -0.112 RESID 51 (F): N 110.420 110.420 115.218 -4.798 RESID 51 (F): HA 4.660 4.660 4.387 0.273 RESID 51 (F): C 175.110 175.110 177.485 -2.375 RESID 51 (F): CA 59.640 59.640 58.950 0.690 RESID 51 (F): CB 40.250 40.250 38.337 1.913 RESID 51 (F): H 7.439 7.439 8.263 -0.824 RESID 52 (R): N 120.680 120.680 121.828 -1.148 RESID 52 (R): HA 3.743 3.743 4.125 -0.382 RESID 52 (R): CA 59.920 59.920 61.115 -1.195 RESID 52 (R): H 7.865 7.865 7.607 0.258 RESID 53 (P): HA 4.202 4.202 4.368 -0.166 RESID 53 (P): C 176.600 176.600 176.470 0.130 RESID 53 (P): CA 64.540 64.540 63.193 1.347 RESID 53 (P): CB 30.960 30.960 31.492 -0.532 RESID 54 (F): N 117.470 117.470 121.064 -3.594 RESID 54 (F): HA 4.256 4.256 4.539 -0.283 RESID 54 (F): C 175.500 175.500 175.356 0.144 RESID 54 (F): CA 59.200 59.200 57.527 1.673 RESID 54 (F): CB 38.680 38.680 39.064 -0.384 RESID 54 (F): H 7.943 7.943 7.654 0.289 RESID 55 (K): N 126.460 126.460 127.343 -0.883 RESID 55 (K): HA 4.153 4.153 4.313 -0.160 RESID 55 (K): C 177.900 177.900 176.999 0.901 RESID 55 (K): CA 58.040 58.040 56.826 1.214 RESID 55 (K): CB 32.530 32.530 30.933 1.597 RESID 55 (K): H 8.571 8.571 8.570 0.001 RESID 56 (G): N 112.780 112.780 110.284 2.496 RESID 56 (G): C 174.830 174.830 173.731 1.099 RESID 56 (G): CA 45.150 45.150 44.793 0.357 RESID 56 (G): H 9.045 9.045 8.370 0.675 RESID 57 (Y): N 121.700 121.700 123.381 -1.681 RESID 57 (Y): HA 3.076 3.076 3.459 -0.383 RESID 57 (Y): C 175.260 175.260 175.171 0.089 RESID 57 (Y): CA 59.650 59.650 58.124 1.526 RESID 57 (Y): CB 38.190 38.190 37.531 0.659 RESID 57 (Y): H 7.560 7.560 7.637 -0.077 RESID 58 (E): N 128.500 128.500 128.045 0.455 RESID 58 (E): HA 4.268 4.268 4.175 0.093 RESID 58 (E): C 175.700 175.700 175.920 -0.220 RESID 58 (E): CA 56.340 56.340 57.759 -1.419 RESID 58 (E): CB 31.730 31.730 30.846 0.884 RESID 58 (E): H 8.356 8.356 8.313 0.043 RESID 59 (G): N 104.920 104.920 106.338 -1.418 RESID 59 (G): C 170.310 170.310 171.996 -1.686 RESID 59 (G): CA 45.530 45.530 44.791 0.739 RESID 59 (G): H 6.411 6.411 7.462 -1.051 RESID 60 (S): N 110.020 110.020 114.661 -4.641 RESID 60 (S): HA 5.468 5.468 5.294 0.174 RESID 60 (S): C 172.470 172.470 173.231 -0.761 RESID 60 (S): CA 57.170 57.170 57.122 0.048 RESID 60 (S): CB 66.610 66.610 66.691 -0.081 RESID 60 (S): H 8.280 8.280 8.200 0.080 RESID 61 (L): N 118.490 118.490 125.905 -7.415 RESID 61 (L): HA 4.743 4.743 4.805 -0.062 RESID 61 (L): C 174.600 174.600 174.922 -0.322 RESID 61 (L): CA 54.680 54.680 53.658 1.022 RESID 61 (L): CB 45.380 45.380 44.847 0.533 RESID 61 (L): H 8.953 8.953 9.077 -0.124 RESID 62 (I): N 120.760 120.760 127.005 -6.245 RESID 62 (I): HA 4.917 4.917 4.941 -0.024 RESID 62 (I): C 175.600 175.600 175.860 -0.260 RESID 62 (I): CA 59.490 59.490 59.409 0.081 RESID 62 (I): CB 39.920 39.920 38.437 1.483 RESID 62 (I): H 8.639 8.639 8.634 0.005 RESID 63 (K): N 127.240 127.240 128.537 -1.297 RESID 63 (K): HA 4.702 4.702 4.636 0.066 RESID 63 (K): C 174.700 174.700 174.788 -0.088 RESID 63 (K): CA 54.550 54.550 54.672 -0.122 RESID 63 (K): CB 35.490 35.490 35.898 -0.408 RESID 63 (K): H 9.145 9.145 9.042 0.103 RESID 64 (L): N 124.700 124.700 128.243 -3.543 RESID 64 (L): HA 4.702 4.702 4.401 0.301 RESID 64 (L): C 177.470 177.470 176.255 1.215 RESID 64 (L): CA 54.590 54.590 55.553 -0.963 RESID 64 (L): CB 42.420 42.420 40.808 1.612 RESID 64 (L): H 8.648 8.648 8.749 -0.101 RESID 65 (T): N 116.860 116.860 123.427 -6.567 RESID 65 (T): HA 4.521 4.521 4.525 -0.004 RESID 65 (T): C 174.160 174.160 174.830 -0.670 RESID 65 (T): CA 60.990 60.990 61.092 -0.102 RESID 65 (T): CB 70.630 70.630 70.478 0.151 RESID 65 (T): H 8.330 8.330 8.083 0.247 RESID 66 (A): N 127.310 127.310 125.500 1.810 RESID 66 (A): HA 4.170 4.170 4.124 0.046 RESID 66 (A): C 177.060 177.060 178.888 -1.828 RESID 66 (A): CA 53.590 53.590 54.858 -1.268 RESID 66 (A): CB 18.060 18.060 18.769 -0.709 RESID 66 (A): H 8.834 8.834 8.672 0.162 RESID 67 (R): N 113.660 113.660 115.705 -2.045 RESID 67 (R): HA 4.064 4.064 4.446 -0.382 RESID 67 (R): C 175.400 175.400 175.051 0.349 RESID 67 (R): CA 57.310 57.310 56.112 1.198 RESID 67 (R): CB 29.770 29.770 31.255 -1.485 RESID 67 (R): H 8.335 8.335 8.236 0.099 RESID 68 (Q): N 118.790 118.790 114.904 3.886 RESID 68 (Q): HA 4.815 4.815 4.602 0.213 RESID 68 (Q): CA 53.280 53.280 53.066 0.214 RESID 68 (Q): H 7.832 7.832 7.339 0.493 RESID 69 (P): HA 4.846 4.846 4.627 0.219 RESID 69 (P): C 175.480 175.480 176.974 -1.494 RESID 69 (P): CA 62.900 62.900 62.892 0.008 RESID 69 (P): CB 32.450 32.450 30.921 1.529 RESID 70 (V): N 117.700 117.700 120.922 -3.222 RESID 70 (V): HA 4.542 4.542 4.163 0.379 RESID 70 (V): C 174.470 174.470 175.146 -0.676 RESID 70 (V): CA 60.040 60.040 60.640 -0.600 RESID 70 (V): CB 34.920 34.920 33.003 1.917 RESID 70 (V): H 8.722 8.722 8.563 0.159 RESID 71 (G): N 107.930 107.930 108.404 -0.474 RESID 71 (G): C 171.000 171.000 172.548 -1.548 RESID 71 (G): CA 43.990 43.990 44.100 -0.110 RESID 71 (G): H 8.716 8.716 8.334 0.382 RESID 72 (F): N 119.400 119.400 125.647 -6.247 RESID 72 (F): HA 5.635 5.635 5.248 0.387 RESID 72 (F): C 175.350 175.350 175.502 -0.152 RESID 72 (F): CA 56.830 56.830 57.605 -0.775 RESID 72 (F): CB 42.110 42.110 39.509 2.601 RESID 72 (F): H 8.934 8.934 9.261 -0.327 RESID 73 (V): N 122.000 122.000 126.412 -4.412 RESID 73 (V): HA 4.563 4.563 4.393 0.170 RESID 73 (V): C 172.930 172.930 175.370 -2.440 RESID 73 (V): CA 60.760 60.760 62.330 -1.570 RESID 73 (V): CB 34.570 34.570 32.324 2.246 RESID 73 (V): H 8.934 8.934 9.014 -0.080 RESID 74 (I): N 128.000 128.000 122.262 5.738 RESID 74 (I): HA 4.867 4.867 5.230 -0.363 RESID 74 (I): C 173.700 173.700 174.690 -0.990 RESID 74 (I): CA 60.880 60.880 59.428 1.452 RESID 74 (I): CB 33.400 33.400 39.398 -5.998 RESID 74 (I): H 8.702 8.702 8.891 -0.189 RESID 75 (F): N 125.200 125.200 125.650 -0.450 RESID 75 (F): HA 5.147 5.147 5.307 -0.160 RESID 75 (F): C 175.880 175.880 176.298 -0.418 RESID 75 (F): CA 56.220 56.220 57.495 -1.274 RESID 75 (F): CB 44.680 44.680 41.948 2.732 RESID 75 (F): H 8.200 8.200 9.243 -1.043 RESID 76 (D): N 119.150 119.150 119.803 -0.653 RESID 76 (D): HA 4.277 4.277 4.416 -0.139 RESID 76 (D): C 176.020 176.020 175.893 0.127 RESID 76 (D): CA 55.580 55.580 57.024 -1.444 RESID 76 (D): CB 40.520 40.520 41.924 -1.404 RESID 76 (D): H 9.400 9.400 8.770 0.630 RESID 77 (S): N 111.280 111.280 109.531 1.749 RESID 77 (S): HA 4.683 4.683 4.902 -0.219 RESID 77 (S): C 173.670 173.670 174.513 -0.843 RESID 77 (S): CA 56.620 56.620 56.856 -0.236 RESID 77 (S): CB 66.470 66.470 66.300 0.170 RESID 77 (S): H 7.804 7.804 7.782 0.022 RESID 78 (R): N 125.240 125.240 122.666 2.574 RESID 78 (R): HA 4.030 4.030 4.535 -0.505 RESID 78 (R): C 177.710 177.710 177.849 -0.139 RESID 78 (R): CA 59.870 59.870 58.633 1.238 RESID 78 (R): CB 29.800 29.800 29.817 -0.017 RESID 78 (R): H 9.348 9.348 8.525 0.823 RESID 79 (A): N 120.700 120.700 121.463 -0.763 RESID 79 (A): HA 4.200 4.200 4.320 -0.120 RESID 79 (A): C 181.360 181.360 179.672 1.688 RESID 79 (A): CA 55.280 55.280 54.200 1.079 RESID 79 (A): CB 18.150 18.150 18.145 0.005 RESID 79 (A): H 8.660 8.660 8.726 -0.066 RESID 80 (G): N 107.500 107.500 106.613 0.887 RESID 80 (G): C 175.710 175.710 175.335 0.375 RESID 80 (G): CA 46.790 46.790 46.225 0.565 RESID 80 (G): H 8.161 8.161 7.460 0.701 RESID 81 (A): N 124.650 124.650 125.192 -0.542 RESID 81 (A): HA 2.576 2.576 3.490 -0.914 RESID 81 (A): C 178.570 178.570 179.125 -0.555 RESID 81 (A): CA 54.220 54.220 54.826 -0.606 RESID 81 (A): CB 18.180 18.180 18.830 -0.650 RESID 81 (A): H 7.298 7.298 7.654 -0.356 RESID 82 (E): N 118.890 118.890 118.247 0.643 RESID 82 (E): HA 3.731 3.731 3.998 -0.267 RESID 82 (E): C 177.800 177.800 178.387 -0.587 RESID 82 (E): CA 59.560 59.560 59.119 0.441 RESID 82 (E): CB 29.860 29.860 28.919 0.941 RESID 82 (E): H 8.930 8.930 8.764 0.166 RESID 83 (A): N 119.410 119.410 122.091 -2.681 RESID 83 (A): HA 4.117 4.117 4.148 -0.031 RESID 83 (A): C 180.810 180.810 179.233 1.577 RESID 83 (A): CA 54.890 54.890 54.564 0.326 RESID 83 (A): CB 18.150 18.150 18.254 -0.104 RESID 83 (A): H 7.572 7.572 7.446 0.126 RESID 84 (A): N 120.280 120.280 121.238 -0.958 RESID 84 (A): HA 3.140 3.140 4.319 -1.179 RESID 84 (A): C 178.010 178.010 179.479 -1.469 RESID 84 (A): CA 54.730 54.730 55.304 -0.574 RESID 84 (A): CB 18.710 18.710 18.318 0.392 RESID 84 (A): H 6.950 6.950 7.880 -0.930 RESID 85 (K): N 118.040 118.040 117.930 0.110 RESID 85 (K): HA 3.588 3.588 3.859 -0.271 RESID 85 (K): C 177.700 177.700 178.396 -0.696 RESID 85 (K): CA 59.560 59.560 59.240 0.320 RESID 85 (K): CB 32.090 32.090 31.731 0.359 RESID 85 (K): H 8.042 8.042 8.124 -0.082 RESID 86 (N): N 114.630 114.630 118.800 -4.170 RESID 86 (N): HA 4.473 4.473 4.406 0.067 RESID 86 (N): C 177.320 177.320 176.757 0.563 RESID 86 (N): CA 55.070 55.070 55.915 -0.845 RESID 86 (N): CB 37.990 37.990 38.436 -0.446 RESID 86 (N): H 8.087 8.087 7.875 0.212 RESID 87 (A): N 120.200 120.200 121.482 -1.282 RESID 87 (A): HA 4.307 4.307 4.196 0.111 RESID 87 (A): C 179.630 179.630 178.649 0.981 RESID 87 (A): CA 54.300 54.300 54.271 0.029 RESID 87 (A): CB 20.180 20.180 19.830 0.350 RESID 87 (A): H 7.557 7.557 7.620 -0.063 RESID 88 (L): N 114.210 114.210 116.637 -2.427 RESID 88 (L): HA 4.413 4.413 4.455 -0.042 RESID 88 (L): C 176.580 176.580 176.536 0.044 RESID 88 (L): CA 54.410 54.410 54.470 -0.060 RESID 88 (L): CB 44.330 44.330 42.692 1.638 RESID 88 (L): H 7.561 7.561 8.009 -0.448 RESID 89 (N): N 117.970 117.970 117.478 0.492 RESID 89 (N): HA 4.256 4.256 4.551 -0.295 RESID 89 (N): C 177.700 177.700 176.400 1.300 RESID 89 (N): CA 55.990 55.990 53.903 2.087 RESID 89 (N): CB 38.570 38.570 38.469 0.101 RESID 89 (N): H 7.550 7.550 8.039 -0.489 RESID 90 (G): N 112.220 112.220 111.658 0.562 RESID 90 (G): C 174.360 174.360 173.405 0.955 RESID 90 (G): CA 45.760 45.760 44.707 1.053 RESID 90 (G): H 8.734 8.734 9.097 -0.363 RESID 91 (I): N 115.840 115.840 121.588 -5.748 RESID 91 (I): HA 4.476 4.476 4.211 0.265 RESID 91 (I): C 175.940 175.940 174.371 1.569 RESID 91 (I): CA 60.520 60.520 59.943 0.577 RESID 91 (I): CB 39.020 39.020 39.754 -0.734 RESID 91 (I): H 7.518 7.518 7.557 -0.039 RESID 92 (R): N 120.160 120.160 128.763 -8.603 RESID 92 (R): HA 4.477 4.477 4.362 0.115 RESID 92 (R): C 175.840 175.840 176.299 -0.459 RESID 92 (R): CA 56.660 56.660 56.501 0.159 RESID 92 (R): CB 30.550 30.550 30.600 -0.050 RESID 92 (R): H 8.461 8.461 8.799 -0.338 RESID 93 (F): N 126.780 126.780 126.891 -0.111 RESID 93 (F): HA 4.057 4.057 4.264 -0.207 RESID 93 (F): C 171.620 171.620 175.244 -3.624 RESID 93 (F): CA 61.010 61.010 60.080 0.930 RESID 93 (F): CB 40.480 40.480 39.849 0.631 RESID 93 (F): H 8.443 8.443 8.779 -0.336 RESID 94 (D): N 110.650 110.650 114.083 -3.433 RESID 94 (D): HA 4.869 4.869 4.904 -0.035 RESID 94 (D): CA 48.530 48.530 51.918 -3.388 RESID 94 (D): H 7.860 7.860 7.881 -0.021 RESID 95 (P): HA 3.847 3.847 4.426 -0.579 RESID 95 (P): C 177.650 177.650 176.536 1.114 RESID 95 (P): CA 63.290 63.290 63.819 -0.529 RESID 95 (P): CB 32.090 32.090 31.996 0.094 RESID 96 (E): N 115.270 115.270 118.105 -2.835 RESID 96 (E): HA 4.225 4.225 4.274 -0.049 RESID 96 (E): C 175.310 175.310 176.477 -1.167 RESID 96 (E): CA 56.170 56.170 56.517 -0.348 RESID 96 (E): CB 30.000 30.000 30.438 -0.438 RESID 96 (E): H 7.944 7.944 7.944 0.000 RESID 97 (N): N 121.610 121.610 118.590 3.020 RESID 97 (N): HA 5.202 5.202 4.996 0.206 RESID 97 (N): CA 49.860 49.860 49.905 -0.045 RESID 97 (N): H 8.190 8.190 8.001 0.189 RESID 98 (P): HA 4.169 4.169 4.276 -0.107 RESID 98 (P): C 176.940 176.940 176.757 0.183 RESID 98 (P): CA 63.290 63.290 63.961 -0.671 RESID 98 (P): CB 32.210 32.210 32.071 0.140 RESID 99 (Q): N 120.230 120.230 120.905 -0.675 RESID 99 (Q): HA 4.183 4.183 4.164 0.019 RESID 99 (Q): C 176.660 176.660 174.710 1.950 RESID 99 (Q): CA 57.080 57.080 56.467 0.613 RESID 99 (Q): CB 28.990 28.990 28.823 0.167 RESID 99 (Q): H 8.174 8.174 7.962 0.212 RESID 100 (T): N 117.080 117.080 115.202 1.878 RESID 100 (T): HA 4.784 4.784 4.502 0.282 RESID 100 (T): C 174.540 174.540 173.751 0.789 RESID 100 (T): CA 59.870 59.870 59.621 0.249 RESID 100 (T): CB 71.920 71.920 71.484 0.436 RESID 100 (T): H 8.241 8.241 7.886 0.355 RESID 101 (L): N 120.720 120.720 125.276 -4.556 RESID 101 (L): HA 4.639 4.639 5.161 -0.522 RESID 101 (L): C 177.930 177.930 175.803 2.127 RESID 101 (L): CA 54.660 54.660 54.621 0.039 RESID 101 (L): CB 44.480 44.480 42.542 1.938 RESID 101 (L): H 8.809 8.809 9.276 -0.467 RESID 102 (R): N 124.040 124.040 122.851 1.189 RESID 102 (R): HA 4.971 4.971 4.650 0.321 RESID 102 (R): C 174.500 174.500 173.826 0.674 RESID 102 (R): CA 54.710 54.710 54.115 0.595 RESID 102 (R): CB 32.000 32.000 31.521 0.479 RESID 102 (R): H 8.327 8.327 8.743 -0.416 RESID 103 (L): N 125.780 125.780 128.834 -3.054 RESID 103 (L): HA 5.370 5.370 4.401 0.969 RESID 103 (L): C 174.660 174.660 176.133 -1.473 RESID 103 (L): CA 54.660 54.660 54.682 -0.022 RESID 103 (L): CB 44.780 44.780 41.578 3.202 RESID 103 (L): H 8.825 8.825 8.714 0.111 RESID 104 (E): N 119.100 119.100 121.288 -2.188 RESID 104 (E): HA 4.509 4.509 4.290 0.219 RESID 104 (E): C 175.110 175.110 175.411 -0.301 RESID 104 (E): CA 53.440 53.440 53.442 -0.002 RESID 104 (E): CB 34.020 34.020 32.898 1.122 RESID 104 (E): H 8.348 8.348 7.931 0.417 RESID 105 (F): N 121.070 121.070 120.100 0.970 RESID 105 (F): HA 4.611 4.611 4.718 -0.107 RESID 105 (F): C 177.060 177.060 176.732 0.328 RESID 105 (F): CA 61.190 61.190 58.505 2.685 RESID 105 (F): CB 39.180 39.180 39.747 -0.567 RESID 105 (F): H 9.227 9.227 8.574 0.653 RESID 106 (A): N 124.890 124.890 128.710 -3.820 RESID 106 (A): HA 4.425 4.425 4.672 -0.247 RESID 106 (A): C 175.860 175.860 177.046 -1.186 RESID 106 (A): CA 51.280 51.280 52.539 -1.259 RESID 106 (A): CB 19.750 19.750 20.059 -0.309 RESID 106 (A): H 9.567 9.567 8.921 0.646 RESID 107 (K): N 117.510 117.510 122.012 -4.502 RESID 107 (K): HA 4.172 4.172 4.310 -0.138 RESID 107 (K): C 176.060 176.060 175.481 0.579 RESID 107 (K): CA 57.150 57.150 57.038 0.112 RESID 107 (K): CB 32.500 32.500 32.521 -0.021 RESID 107 (K): H 8.581 8.581 8.672 -0.091 RESID 108 (A): N 118.700 118.700 121.463 -2.763 RESID 108 (A): HA 4.374 4.374 4.440 -0.066 RESID 108 (A): C 176.650 176.650 175.584 1.066 RESID 108 (A): CA 50.870 50.870 51.282 -0.412 RESID 108 (A): CB 21.520 21.520 20.506 1.014 RESID 108 (A): H 7.731 7.731 7.625 0.106 RESID 109 (N): N 116.530 116.530 122.245 -5.715 RESID 109 (N): HA 4.973 4.973 4.711 0.262 RESID 109 (N): C 175.940 175.940 174.706 1.234 RESID 109 (N): CA 53.130 53.130 53.755 -0.625 RESID 109 (N): CB 38.670 38.670 39.482 -0.812 RESID 109 (N): H 8.936 8.936 8.636 0.300 RESID 110 (T): N 116.260 116.260 120.429 -4.169 RESID 110 (T): HA 4.153 4.153 4.459 -0.306 RESID 110 (T): C 173.240 173.240 172.919 0.321 RESID 110 (T): CA 61.990 61.990 61.839 0.151 RESID 110 (T): CB 69.830 69.830 70.909 -1.079 RESID 110 (T): H 7.437 7.437 8.827 -1.390 RESID 111 (K): N 124.500 124.500 123.932 0.568 RESID 111 (K): HA 4.247 4.247 4.535 -0.288 RESID 111 (K): C 176.140 176.140 176.421 -0.281 RESID 111 (K): CA 55.930 55.930 55.101 0.829 RESID 111 (K): CB 32.700 32.700 33.694 -0.994 RESID 111 (K): H 8.248 8.248 8.269 -0.021 RESID 112 (M): N 122.000 122.000 119.603 2.397 RESID 112 (M): HA 4.408 4.408 4.457 -0.049 RESID 112 (M): C 175.550 175.550 176.665 -1.115 RESID 112 (M): CA 54.780 54.780 55.960 -1.180 RESID 112 (M): CB 33.280 33.280 32.682 0.598 RESID 112 (M): H 8.290 8.290 8.545 -0.255 RESID 113 (A): N 125.150 125.150 122.565 2.585 RESID 113 (A): HA 4.256 4.256 4.572 -0.316 RESID 113 (A): C 177.580 177.580 176.237 1.343 RESID 113 (A): CA 52.470 52.470 51.424 1.046 RESID 113 (A): CB 19.140 19.140 19.431 -0.291 RESID 113 (A): H 8.213 8.213 7.723 0.490 RESID 114 (K): N 120.740 120.740 124.421 -3.681 RESID 114 (K): HA 4.256 4.256 4.476 -0.220 RESID 114 (K): C 176.790 176.790 175.584 1.206 RESID 114 (K): CA 56.340 56.340 56.339 0.001 RESID 114 (K): CB 32.870 32.870 33.311 -0.441 RESID 114 (K): H 8.261 8.261 8.445 -0.184 RESID 115 (S): N 116.780 116.780 120.226 -3.446 RESID 115 (S): HA 4.393 4.393 4.576 -0.183 RESID 115 (S): C 174.710 174.710 173.549 1.161 RESID 115 (S): CA 58.410 58.410 58.019 0.391 RESID 115 (S): CB 63.870 63.870 64.239 -0.369 RESID 115 (S): H 8.268 8.268 8.514 -0.246 RESID 116 (K): N 123.210 123.210 126.357 -3.147 RESID 116 (K): HA 4.291 4.291 4.410 -0.119 RESID 116 (K): C 176.400 176.400 176.538 -0.138 RESID 116 (K): CA 56.330 56.330 56.239 0.091 RESID 116 (K): CB 32.710 32.710 33.055 -0.345 RESID 116 (K): H 8.346 8.346 8.487 -0.141 RESID 117 (L): N 122.470 122.470 126.978 -4.508 RESID 117 (L): HA 4.276 4.276 4.373 -0.097 RESID 117 (L): C 177.080 177.080 177.792 -0.712 RESID 117 (L): CA 55.050 55.050 56.720 -1.670 RESID 117 (L): CB 42.210 42.210 42.593 -0.383 RESID 117 (L): H 8.093 8.093 8.703 -0.610 N HA C CA CB H RESID 28 (E): 0.131 -0.279 0.778 0.848 1.533 0.149 RESID 29 (E): -0.570 -0.341 1.362 1.559 0.463 0.460 RESID 30 (V): 0.196 -0.249 -0.853 1.719 0.573 0.179 RESID 31 (R): -0.742 -0.203 -3.177 -1.216 -2.959 -0.750 RESID 32 (T): -3.959 0.098 0.407 -1.696 0.807 -0.804 RESID 33 (L): -3.549 -0.226 -0.731 -1.184 1.029 0.323 RESID 34 (F): 1.026 0.016 0.363 0.685 1.976 0.167 RESID 35 (V): -0.884 0.372 -1.959 -0.840 2.465 0.277 RESID 36 (S): -0.549 0.211 -1.261 0.173 -0.302 0.811 RESID 37 (G): 0.676 ----- 0.686 0.271 ----- -0.445 RESID 38 (L): -2.066 -0.411 ----- 0.122 ----- -0.600 RESID 39 (P): ----- 0.128 0.204 -0.402 -0.343 ----- RESID 40 (V): -3.506 -0.220 0.213 0.723 -0.377 -0.027 RESID 41 (D): -0.777 -0.018 0.738 -0.887 -1.088 -0.045 RESID 42 (I): -2.863 -0.232 -2.058 -0.098 0.906 -0.368 RESID 43 (K): -5.376 0.061 ----- 0.663 ----- -0.794 RESID 44 (P): ----- -0.168 2.409 1.303 -0.066 ----- RESID 45 (R): -2.120 -0.156 -1.670 0.509 1.601 0.309 RESID 46 (E): -1.902 -0.165 -0.429 0.713 1.334 0.069 RESID 47 (L): -3.365 0.038 -0.332 -0.050 -0.019 -0.669 RESID 48 (Y): -1.299 0.044 -1.105 -1.428 -1.863 -0.721 RESID 49 (L): 0.127 -0.666 0.247 0.138 1.238 -0.263 RESID 50 (L): -2.390 -0.379 -1.302 -0.430 0.059 -0.112 RESID 51 (F): -4.798 0.273 -2.375 0.690 1.913 -0.824 RESID 52 (R): -1.148 -0.382 ----- -1.195 ----- 0.258 RESID 53 (P): ----- -0.166 0.130 1.347 -0.532 ----- RESID 54 (F): -3.594 -0.283 0.144 1.673 -0.384 0.289 RESID 55 (K): -0.883 -0.160 0.901 1.214 1.597 0.001 RESID 56 (G): 2.496 ----- 1.099 0.357 ----- 0.675 RESID 57 (Y): -1.681 -0.383 0.089 1.526 0.659 -0.077 RESID 58 (E): 0.455 0.093 -0.220 -1.419 0.884 0.043 RESID 59 (G): -1.418 ----- -1.686 0.739 ----- -1.051 RESID 60 (S): -4.641 0.174 -0.761 0.048 -0.081 0.080 RESID 61 (L): -7.415 -0.062 -0.322 1.022 0.533 -0.124 RESID 62 (I): -6.245 -0.024 -0.260 0.081 1.483 0.005 RESID 63 (K): -1.297 0.066 -0.088 -0.122 -0.408 0.103 RESID 64 (L): -3.543 0.301 1.215 -0.963 1.612 -0.101 RESID 65 (T): -6.567 -0.004 -0.670 -0.102 0.151 0.247 RESID 66 (A): 1.810 0.046 -1.828 -1.268 -0.709 0.162 RESID 67 (R): -2.045 -0.382 0.349 1.198 -1.485 0.099 RESID 68 (Q): 3.886 0.213 ----- 0.214 ----- 0.493 RESID 69 (P): ----- 0.219 -1.494 0.008 1.529 ----- RESID 70 (V): -3.222 0.379 -0.676 -0.600 1.917 0.159 RESID 71 (G): -0.474 ----- -1.548 -0.110 ----- 0.382 RESID 72 (F): -6.247 0.387 -0.152 -0.775 2.601 -0.327 RESID 73 (V): -4.412 0.170 -2.440 -1.570 2.246 -0.080 RESID 74 (I): 5.738 -0.363 -0.990 1.452 -5.998 -0.189 RESID 75 (F): -0.450 -0.160 -0.418 -1.274 2.732 -1.043 RESID 76 (D): -0.653 -0.139 0.127 -1.444 -1.404 0.630 RESID 77 (S): 1.749 -0.219 -0.843 -0.236 0.170 0.022 RESID 78 (R): 2.574 -0.505 -0.139 1.238 -0.017 0.823 RESID 79 (A): -0.763 -0.120 1.688 1.079 0.005 -0.066 RESID 80 (G): 0.887 ----- 0.375 0.565 ----- 0.701 RESID 81 (A): -0.542 -0.914 -0.555 -0.606 -0.650 -0.356 RESID 82 (E): 0.643 -0.267 -0.587 0.441 0.941 0.166 RESID 83 (A): -2.681 -0.031 1.577 0.326 -0.104 0.126 RESID 84 (A): -0.958 -1.179 -1.469 -0.574 0.392 -0.930 RESID 85 (K): 0.110 -0.271 -0.696 0.320 0.359 -0.082 RESID 86 (N): -4.170 0.067 0.563 -0.845 -0.446 0.212 RESID 87 (A): -1.282 0.111 0.981 0.029 0.350 -0.063 RESID 88 (L): -2.427 -0.042 0.044 -0.060 1.638 -0.448 RESID 89 (N): 0.492 -0.295 1.300 2.087 0.101 -0.489 RESID 90 (G): 0.562 ----- 0.955 1.053 ----- -0.363 RESID 91 (I): -5.748 0.265 1.569 0.577 -0.734 -0.039 RESID 92 (R): -8.603 0.115 -0.459 0.159 -0.050 -0.338 RESID 93 (F): -0.111 -0.207 -3.624 0.930 0.631 -0.336 RESID 94 (D): -3.433 -0.035 ----- -3.388 ----- -0.021 RESID 95 (P): ----- -0.579 1.114 -0.529 0.094 ----- RESID 96 (E): -2.835 -0.049 -1.167 -0.348 -0.438 0.000 RESID 97 (N): 3.020 0.206 ----- -0.045 ----- 0.189 RESID 98 (P): ----- -0.107 0.183 -0.671 0.140 ----- RESID 99 (Q): -0.675 0.019 1.950 0.613 0.167 0.212 RESID 100 (T): 1.878 0.282 0.789 0.249 0.436 0.355 RESID 101 (L): -4.556 -0.522 2.127 0.039 1.938 -0.467 RESID 102 (R): 1.189 0.321 0.674 0.595 0.479 -0.416 RESID 103 (L): -3.054 0.969 -1.473 -0.022 3.202 0.111 RESID 104 (E): -2.188 0.219 -0.301 -0.002 1.122 0.417 RESID 105 (F): 0.970 -0.107 0.328 2.685 -0.567 0.653 RESID 106 (A): -3.820 -0.247 -1.186 -1.259 -0.309 0.646 RESID 107 (K): -4.502 -0.138 0.579 0.112 -0.021 -0.091 RESID 108 (A): -2.763 -0.066 1.066 -0.412 1.014 0.106 RESID 109 (N): -5.715 0.262 1.234 -0.625 -0.812 0.300 RESID 110 (T): -4.169 -0.306 0.321 0.151 -1.079 -1.390 RESID 111 (K): 0.568 -0.288 -0.281 0.829 -0.994 -0.021 RESID 112 (M): 2.397 -0.049 -1.115 -1.180 0.598 -0.255 RESID 113 (A): 2.585 -0.316 1.343 1.046 -0.291 0.490 RESID 114 (K): -3.681 -0.220 1.206 0.001 -0.441 -0.184 RESID 115 (S): -3.446 -0.183 1.161 0.391 -0.369 -0.246 RESID 116 (K): -3.147 -0.119 -0.138 0.091 -0.345 -0.141 RESID 117 (L): -4.508 -0.097 -0.712 -1.670 -0.383 -0.610 DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 84 Average Difference: 1.670 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 97 Average Difference: 0.065 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 85 Average Difference: 0.128 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 91 Average Difference: -0.046 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 79 Average Difference: -0.271 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 84 Average Difference: 0.058 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.516 -0.150 RESID 27 (E): C 176.230 176.230 174.733 1.497 RESID 27 (E): CA 56.240 56.240 56.105 0.135 RESID 27 (E): CB 30.720 30.720 31.684 -0.964 RESID 28 (E): N 122.500 122.500 120.741 1.759 RESID 28 (E): HA 4.262 4.262 4.439 -0.177 RESID 28 (E): C 175.860 175.860 175.189 0.671 RESID 28 (E): CA 56.360 56.360 56.163 0.197 RESID 28 (E): CB 30.510 30.510 29.790 0.720 RESID 28 (E): H 8.521 8.521 8.283 0.238 RESID 29 (E): N 123.290 123.290 118.882 4.408 RESID 29 (E): HA 4.231 4.231 4.064 0.167 RESID 29 (E): C 176.740 176.740 175.480 1.260 RESID 29 (E): CA 56.360 56.360 56.347 0.013 RESID 29 (E): CB 30.840 30.840 30.240 0.600 RESID 29 (E): H 8.521 8.521 7.745 0.776 RESID 30 (V): N 125.640 125.640 121.606 4.034 RESID 30 (V): HA 3.807 3.807 4.130 -0.323 RESID 30 (V): C 175.110 175.110 175.267 -0.157 RESID 30 (V): CA 65.080 65.080 61.833 3.247 RESID 30 (V): CB 31.330 31.330 31.715 -0.385 RESID 30 (V): H 8.715 8.715 8.251 0.464 RESID 31 (R): N 124.730 124.730 124.247 0.483 RESID 31 (R): HA 4.674 4.674 4.590 0.084 RESID 31 (R): C 172.600 172.600 175.635 -3.035 RESID 31 (R): CA 54.580 54.580 55.622 -1.042 RESID 31 (R): CB 29.750 29.750 31.445 -1.695 RESID 31 (R): H 9.378 9.378 9.183 0.195 RESID 32 (T): N 115.380 115.380 118.843 -3.463 RESID 32 (T): HA 5.471 5.471 5.373 0.098 RESID 32 (T): C 173.810 173.810 173.264 0.546 RESID 32 (T): CA 61.250 61.250 62.524 -1.274 RESID 32 (T): CB 71.360 71.360 70.598 0.762 RESID 32 (T): H 7.144 7.144 7.838 -0.694 RESID 33 (L): N 124.600 124.600 127.798 -3.198 RESID 33 (L): HA 4.927 4.927 5.201 -0.274 RESID 33 (L): C 174.960 174.960 175.758 -0.798 RESID 33 (L): CA 52.890 52.890 54.361 -1.471 RESID 33 (L): CB 44.910 44.910 43.535 1.375 RESID 33 (L): H 9.701 9.701 9.292 0.409 RESID 34 (F): N 122.600 122.600 121.454 1.146 RESID 34 (F): HA 5.089 5.089 5.360 -0.271 RESID 34 (F): C 174.530 174.530 174.168 0.362 RESID 34 (F): CA 55.740 55.740 54.977 0.763 RESID 34 (F): CB 41.410 41.410 40.009 1.401 RESID 34 (F): H 9.411 9.411 9.301 0.110 RESID 35 (V): N 127.050 127.050 128.300 -1.250 RESID 35 (V): HA 4.726 4.726 4.415 0.311 RESID 35 (V): C 173.520 173.520 175.557 -2.037 RESID 35 (V): CA 60.650 60.650 61.878 -1.228 RESID 35 (V): CB 34.170 34.170 32.411 1.759 RESID 35 (V): H 8.878 8.878 8.796 0.082 RESID 36 (S): N 120.260 120.260 121.712 -1.452 RESID 36 (S): HA 4.876 4.876 4.765 0.111 RESID 36 (S): C 173.170 173.170 174.727 -1.557 RESID 36 (S): CA 56.700 56.700 56.285 0.415 RESID 36 (S): CB 65.440 65.440 65.651 -0.211 RESID 36 (S): H 8.964 8.964 9.083 -0.119 RESID 37 (G): N 108.690 108.690 108.617 0.073 RESID 37 (G): C 174.150 174.150 172.930 1.220 RESID 37 (G): CA 45.530 45.530 45.473 0.057 RESID 37 (G): H 8.567 8.567 9.311 -0.744 RESID 38 (L): N 118.640 118.640 120.721 -2.081 RESID 38 (L): HA 3.901 3.901 4.369 -0.468 RESID 38 (L): CA 51.410 51.410 50.996 0.414 RESID 38 (L): H 7.426 7.426 7.357 0.069 RESID 39 (P): HA 4.550 4.550 4.305 0.245 RESID 39 (P): C 177.540 177.540 177.639 -0.099 RESID 39 (P): CA 62.130 62.130 62.968 -0.838 RESID 39 (P): CB 32.210 32.210 32.286 -0.076 RESID 40 (V): N 114.990 114.990 122.289 -7.299 RESID 40 (V): HA 3.684 3.684 3.889 -0.205 RESID 40 (V): C 175.650 175.650 175.423 0.227 RESID 40 (V): CA 64.460 64.460 64.019 0.440 RESID 40 (V): CB 31.730 31.730 31.773 -0.044 RESID 40 (V): H 8.311 8.311 8.612 -0.301 RESID 41 (D): N 117.410 117.410 118.873 -1.463 RESID 41 (D): HA 4.684 4.684 4.765 -0.081 RESID 41 (D): C 176.140 176.140 175.617 0.523 RESID 41 (D): CA 51.800 51.800 52.984 -1.185 RESID 41 (D): CB 39.680 39.680 40.943 -1.263 RESID 41 (D): H 7.809 7.809 8.022 -0.213 RESID 42 (I): N 119.180 119.180 117.425 1.755 RESID 42 (I): HA 4.084 4.084 4.522 -0.438 RESID 42 (I): C 173.940 173.940 176.287 -2.347 RESID 42 (I): CA 60.770 60.770 61.834 -1.064 RESID 42 (I): CB 38.740 38.740 37.844 0.896 RESID 42 (I): H 7.098 7.098 7.763 -0.665 RESID 43 (K): N 126.520 126.520 128.419 -1.899 RESID 43 (K): HA 4.993 4.993 4.831 0.162 RESID 43 (K): CA 53.600 53.600 53.200 0.400 RESID 43 (K): H 8.963 8.963 9.218 -0.255 RESID 44 (P): HA 4.100 4.100 4.279 -0.179 RESID 44 (P): C 180.110 180.110 177.992 2.118 RESID 44 (P): CA 66.690 66.690 65.501 1.189 RESID 44 (P): CB 31.810 31.810 32.085 -0.275 RESID 45 (R): N 115.440 115.440 117.023 -1.583 RESID 45 (R): HA 4.243 4.243 4.217 0.026 RESID 45 (R): C 176.200 176.200 178.353 -2.153 RESID 45 (R): CA 58.550 58.550 59.084 -0.534 RESID 45 (R): CB 30.420 30.420 29.213 1.207 RESID 45 (R): H 8.922 8.922 8.815 0.107 RESID 46 (E): N 119.720 119.720 120.905 -1.185 RESID 46 (E): HA 4.038 4.038 4.187 -0.149 RESID 46 (E): C 178.820 178.820 179.247 -0.427 RESID 46 (E): CA 60.210 60.210 59.172 1.038 RESID 46 (E): CB 30.880 30.880 29.625 1.254 RESID 46 (E): H 8.340 8.340 8.158 0.182 RESID 47 (L): N 115.570 115.570 120.316 -4.746 RESID 47 (L): HA 4.373 4.373 4.155 0.218 RESID 47 (L): C 178.380 178.380 178.860 -0.480 RESID 47 (L): CA 57.520 57.520 57.924 -0.404 RESID 47 (L): CB 41.680 41.680 41.754 -0.074 RESID 47 (L): H 7.196 7.196 7.665 -0.469 RESID 48 (Y): N 119.670 119.670 120.860 -1.190 RESID 48 (Y): HA 4.209 4.209 4.074 0.135 RESID 48 (Y): C 176.380 176.380 177.356 -0.976 RESID 48 (Y): CA 60.630 60.630 62.182 -1.552 RESID 48 (Y): CB 36.630 36.630 38.613 -1.983 RESID 48 (Y): H 6.816 6.816 8.187 -1.371 RESID 49 (L): N 118.190 118.190 117.084 1.106 RESID 49 (L): HA 3.202 3.202 3.961 -0.759 RESID 49 (L): C 179.030 179.030 179.359 -0.329 RESID 49 (L): CA 57.740 57.740 56.969 0.771 RESID 49 (L): CB 43.230 43.230 41.796 1.434 RESID 49 (L): H 8.129 8.129 8.060 0.069 RESID 50 (L): N 117.130 117.130 121.770 -4.640 RESID 50 (L): HA 3.710 3.710 3.924 -0.214 RESID 50 (L): C 176.420 176.420 177.671 -1.251 RESID 50 (L): CA 57.290 57.290 57.938 -0.648 RESID 50 (L): CB 42.640 42.640 42.160 0.480 RESID 50 (L): H 7.543 7.543 7.941 -0.398 RESID 51 (F): N 110.420 110.420 114.872 -4.452 RESID 51 (F): HA 4.660 4.660 4.627 0.033 RESID 51 (F): C 175.110 175.110 177.686 -2.576 RESID 51 (F): CA 59.640 59.640 58.088 1.552 RESID 51 (F): CB 40.250 40.250 38.026 2.224 RESID 51 (F): H 7.439 7.439 8.232 -0.793 RESID 52 (R): N 120.680 120.680 122.873 -2.193 RESID 52 (R): HA 3.743 3.743 3.924 -0.181 RESID 52 (R): CA 59.920 59.920 60.951 -1.031 RESID 52 (R): H 7.865 7.865 7.449 0.416 RESID 53 (P): HA 4.202 4.202 4.433 -0.231 RESID 53 (P): C 176.600 176.600 176.233 0.367 RESID 53 (P): CA 64.540 64.540 62.856 1.684 RESID 53 (P): CB 30.960 30.960 31.645 -0.685 RESID 54 (F): N 117.470 117.470 121.817 -4.347 RESID 54 (F): HA 4.256 4.256 4.662 -0.406 RESID 54 (F): C 175.500 175.500 175.114 0.386 RESID 54 (F): CA 59.200 59.200 57.135 2.065 RESID 54 (F): CB 38.680 38.680 38.631 0.049 RESID 54 (F): H 7.943 7.943 7.828 0.115 RESID 55 (K): N 126.460 126.460 126.462 -0.002 RESID 55 (K): HA 4.153 4.153 4.207 -0.054 RESID 55 (K): C 177.900 177.900 176.667 1.233 RESID 55 (K): CA 58.040 58.040 57.500 0.540 RESID 55 (K): CB 32.530 32.530 31.952 0.578 RESID 55 (K): H 8.571 8.571 8.296 0.275 RESID 56 (G): N 112.780 112.780 111.529 1.251 RESID 56 (G): C 174.830 174.830 173.421 1.409 RESID 56 (G): CA 45.150 45.150 44.659 0.491 RESID 56 (G): H 9.045 9.045 8.275 0.770 RESID 57 (Y): N 121.700 121.700 123.149 -1.449 RESID 57 (Y): HA 3.076 3.076 3.082 -0.006 RESID 57 (Y): C 175.260 175.260 174.877 0.383 RESID 57 (Y): CA 59.650 59.650 59.127 0.523 RESID 57 (Y): CB 38.190 38.190 37.537 0.653 RESID 57 (Y): H 7.560 7.560 7.114 0.446 RESID 58 (E): N 128.500 128.500 128.098 0.402 RESID 58 (E): HA 4.268 4.268 4.166 0.102 RESID 58 (E): C 175.700 175.700 175.726 -0.026 RESID 58 (E): CA 56.340 56.340 57.023 -0.683 RESID 58 (E): CB 31.730 31.730 31.149 0.581 RESID 58 (E): H 8.356 8.356 8.619 -0.263 RESID 59 (G): N 104.920 104.920 106.440 -1.520 RESID 59 (G): C 170.310 170.310 172.205 -1.895 RESID 59 (G): CA 45.530 45.530 44.911 0.619 RESID 59 (G): H 6.411 6.411 7.343 -0.932 RESID 60 (S): N 110.020 110.020 115.864 -5.844 RESID 60 (S): HA 5.468 5.468 5.439 0.029 RESID 60 (S): C 172.470 172.470 173.757 -1.287 RESID 60 (S): CA 57.170 57.170 56.821 0.349 RESID 60 (S): CB 66.610 66.610 66.122 0.488 RESID 60 (S): H 8.280 8.280 8.497 -0.217 RESID 61 (L): N 118.490 118.490 125.931 -7.441 RESID 61 (L): HA 4.743 4.743 4.832 -0.089 RESID 61 (L): C 174.600 174.600 175.477 -0.877 RESID 61 (L): CA 54.680 54.680 53.716 0.964 RESID 61 (L): CB 45.380 45.380 43.288 2.092 RESID 61 (L): H 8.953 8.953 9.095 -0.142 RESID 62 (I): N 120.760 120.760 121.793 -1.033 RESID 62 (I): HA 4.917 4.917 5.196 -0.279 RESID 62 (I): C 175.600 175.600 175.413 0.187 RESID 62 (I): CA 59.490 59.490 58.529 0.961 RESID 62 (I): CB 39.920 39.920 38.582 1.338 RESID 62 (I): H 8.639 8.639 8.588 0.051 RESID 63 (K): N 127.240 127.240 127.940 -0.700 RESID 63 (K): HA 4.702 4.702 4.629 0.073 RESID 63 (K): C 174.700 174.700 175.318 -0.618 RESID 63 (K): CA 54.550 54.550 54.416 0.134 RESID 63 (K): CB 35.490 35.490 34.579 0.911 RESID 63 (K): H 9.145 9.145 8.980 0.165 RESID 64 (L): N 124.700 124.700 128.167 -3.467 RESID 64 (L): HA 4.702 4.702 4.261 0.441 RESID 64 (L): C 177.470 177.470 175.926 1.544 RESID 64 (L): CA 54.590 54.590 56.268 -1.678 RESID 64 (L): CB 42.420 42.420 41.542 0.877 RESID 64 (L): H 8.648 8.648 8.882 -0.234 RESID 65 (T): N 116.860 116.860 122.222 -5.362 RESID 65 (T): HA 4.521 4.521 4.577 -0.056 RESID 65 (T): C 174.160 174.160 173.752 0.408 RESID 65 (T): CA 60.990 60.990 60.146 0.844 RESID 65 (T): CB 70.630 70.630 71.123 -0.493 RESID 65 (T): H 8.330 8.330 7.432 0.898 RESID 66 (A): N 127.310 127.310 125.839 1.471 RESID 66 (A): HA 4.170 4.170 4.153 0.017 RESID 66 (A): C 177.060 177.060 178.468 -1.408 RESID 66 (A): CA 53.590 53.590 54.471 -0.881 RESID 66 (A): CB 18.060 18.060 18.838 -0.778 RESID 66 (A): H 8.834 8.834 8.581 0.253 RESID 67 (R): N 113.660 113.660 116.201 -2.541 RESID 67 (R): HA 4.064 4.064 4.350 -0.286 RESID 67 (R): C 175.400 175.400 175.275 0.125 RESID 67 (R): CA 57.310 57.310 56.570 0.740 RESID 67 (R): CB 29.770 29.770 31.452 -1.682 RESID 67 (R): H 8.335 8.335 8.384 -0.049 RESID 68 (Q): N 118.790 118.790 116.545 2.245 RESID 68 (Q): HA 4.815 4.815 4.855 -0.040 RESID 68 (Q): CA 53.280 53.280 52.296 0.984 RESID 68 (Q): H 7.832 7.832 7.539 0.293 RESID 69 (P): HA 4.846 4.846 4.633 0.213 RESID 69 (P): C 175.480 175.480 176.641 -1.161 RESID 69 (P): CA 62.900 62.900 62.641 0.259 RESID 69 (P): CB 32.450 32.450 31.524 0.926 RESID 70 (V): N 117.700 117.700 120.592 -2.892 RESID 70 (V): HA 4.542 4.542 4.170 0.372 RESID 70 (V): C 174.470 174.470 175.716 -1.246 RESID 70 (V): CA 60.040 60.040 60.997 -0.957 RESID 70 (V): CB 34.920 34.920 31.769 3.151 RESID 70 (V): H 8.722 8.722 8.308 0.414 RESID 71 (G): N 107.930 107.930 112.929 -4.999 RESID 71 (G): C 171.000 171.000 172.683 -1.683 RESID 71 (G): CA 43.990 43.990 43.611 0.379 RESID 71 (G): H 8.716 8.716 8.710 0.006 RESID 72 (F): N 119.400 119.400 126.600 -7.200 RESID 72 (F): HA 5.635 5.635 5.301 0.334 RESID 72 (F): C 175.350 175.350 175.429 -0.079 RESID 72 (F): CA 56.830 56.830 57.544 -0.714 RESID 72 (F): CB 42.110 42.110 39.389 2.721 RESID 72 (F): H 8.934 8.934 9.291 -0.357 RESID 73 (V): N 122.000 122.000 125.104 -3.104 RESID 73 (V): HA 4.563 4.563 4.608 -0.045 RESID 73 (V): C 172.930 172.930 175.263 -2.333 RESID 73 (V): CA 60.760 60.760 61.771 -1.011 RESID 73 (V): CB 34.570 34.570 32.228 2.342 RESID 73 (V): H 8.934 8.934 9.235 -0.301 RESID 74 (I): N 128.000 128.000 128.546 -0.546 RESID 74 (I): HA 4.867 4.867 4.926 -0.059 RESID 74 (I): C 173.700 173.700 175.221 -1.521 RESID 74 (I): CA 60.880 60.880 60.613 0.267 RESID 74 (I): CB 33.400 33.400 38.897 -5.497 RESID 74 (I): H 8.702 8.702 9.157 -0.455 RESID 75 (F): N 125.200 125.200 127.253 -2.053 RESID 75 (F): HA 5.147 5.147 5.154 -0.007 RESID 75 (F): C 175.880 175.880 176.316 -0.436 RESID 75 (F): CA 56.220 56.220 56.854 -0.634 RESID 75 (F): CB 44.680 44.680 41.987 2.693 RESID 75 (F): H 8.200 8.200 9.462 -1.262 RESID 76 (D): N 119.150 119.150 120.858 -1.708 RESID 76 (D): HA 4.277 4.277 4.550 -0.273 RESID 76 (D): C 176.020 176.020 175.505 0.515 RESID 76 (D): CA 55.580 55.580 56.130 -0.550 RESID 76 (D): CB 40.520 40.520 41.718 -1.198 RESID 76 (D): H 9.400 9.400 8.684 0.716 RESID 77 (S): N 111.280 111.280 110.326 0.954 RESID 77 (S): HA 4.683 4.683 5.069 -0.386 RESID 77 (S): C 173.670 173.670 174.783 -1.113 RESID 77 (S): CA 56.620 56.620 56.831 -0.211 RESID 77 (S): CB 66.470 66.470 66.294 0.176 RESID 77 (S): H 7.804 7.804 7.632 0.172 RESID 78 (R): N 125.240 125.240 123.777 1.463 RESID 78 (R): HA 4.030 4.030 4.262 -0.232 RESID 78 (R): C 177.710 177.710 178.101 -0.391 RESID 78 (R): CA 59.870 59.870 59.166 0.704 RESID 78 (R): CB 29.800 29.800 29.563 0.237 RESID 78 (R): H 9.348 9.348 9.262 0.086 RESID 79 (A): N 120.700 120.700 121.197 -0.497 RESID 79 (A): HA 4.200 4.200 4.266 -0.066 RESID 79 (A): C 181.360 181.360 179.164 2.196 RESID 79 (A): CA 55.280 55.280 54.341 0.939 RESID 79 (A): CB 18.150 18.150 18.337 -0.187 RESID 79 (A): H 8.660 8.660 8.656 0.004 RESID 80 (G): N 107.500 107.500 105.944 1.556 RESID 80 (G): C 175.710 175.710 175.633 0.077 RESID 80 (G): CA 46.790 46.790 45.888 0.902 RESID 80 (G): H 8.161 8.161 7.605 0.556 RESID 81 (A): N 124.650 124.650 125.485 -0.835 RESID 81 (A): HA 2.576 2.576 3.285 -0.709 RESID 81 (A): C 178.570 178.570 179.172 -0.602 RESID 81 (A): CA 54.220 54.220 55.016 -0.795 RESID 81 (A): CB 18.180 18.180 18.629 -0.449 RESID 81 (A): H 7.298 7.298 8.189 -0.891 RESID 82 (E): N 118.890 118.890 117.575 1.315 RESID 82 (E): HA 3.731 3.731 3.899 -0.168 RESID 82 (E): C 177.800 177.800 178.406 -0.606 RESID 82 (E): CA 59.560 59.560 59.170 0.390 RESID 82 (E): CB 29.860 29.860 29.398 0.462 RESID 82 (E): H 8.930 8.930 8.861 0.069 RESID 83 (A): N 119.410 119.410 121.889 -2.479 RESID 83 (A): HA 4.117 4.117 4.252 -0.135 RESID 83 (A): C 180.810 180.810 179.537 1.273 RESID 83 (A): CA 54.890 54.890 54.337 0.553 RESID 83 (A): CB 18.150 18.150 18.108 0.042 RESID 83 (A): H 7.572 7.572 7.504 0.068 RESID 84 (A): N 120.280 120.280 121.377 -1.097 RESID 84 (A): HA 3.140 3.140 4.396 -1.256 RESID 84 (A): C 178.010 178.010 179.484 -1.474 RESID 84 (A): CA 54.730 54.730 55.392 -0.662 RESID 84 (A): CB 18.710 18.710 18.542 0.168 RESID 84 (A): H 6.950 6.950 8.123 -1.173 RESID 85 (K): N 118.040 118.040 117.119 0.921 RESID 85 (K): HA 3.588 3.588 3.909 -0.321 RESID 85 (K): C 177.700 177.700 178.574 -0.874 RESID 85 (K): CA 59.560 59.560 59.222 0.338 RESID 85 (K): CB 32.090 32.090 31.983 0.107 RESID 85 (K): H 8.042 8.042 8.050 -0.008 RESID 86 (N): N 114.630 114.630 117.983 -3.353 RESID 86 (N): HA 4.473 4.473 4.633 -0.160 RESID 86 (N): C 177.320 177.320 176.678 0.642 RESID 86 (N): CA 55.070 55.070 55.161 -0.091 RESID 86 (N): CB 37.990 37.990 38.023 -0.033 RESID 86 (N): H 8.087 8.087 7.772 0.315 RESID 87 (A): N 120.200 120.200 121.296 -1.096 RESID 87 (A): HA 4.307 4.307 4.218 0.089 RESID 87 (A): C 179.630 179.630 178.490 1.140 RESID 87 (A): CA 54.300 54.300 54.285 0.015 RESID 87 (A): CB 20.180 20.180 19.552 0.628 RESID 87 (A): H 7.557 7.557 7.725 -0.168 RESID 88 (L): N 114.210 114.210 117.057 -2.847 RESID 88 (L): HA 4.413 4.413 4.399 0.014 RESID 88 (L): C 176.580 176.580 176.394 0.186 RESID 88 (L): CA 54.410 54.410 54.423 -0.013 RESID 88 (L): CB 44.330 44.330 42.118 2.212 RESID 88 (L): H 7.561 7.561 7.630 -0.069 RESID 89 (N): N 117.970 117.970 118.016 -0.046 RESID 89 (N): HA 4.256 4.256 4.620 -0.364 RESID 89 (N): C 177.700 177.700 176.379 1.321 RESID 89 (N): CA 55.990 55.990 53.072 2.918 RESID 89 (N): CB 38.570 38.570 37.671 0.899 RESID 89 (N): H 7.550 7.550 7.721 -0.171 RESID 90 (G): N 112.220 112.220 112.561 -0.341 RESID 90 (G): C 174.360 174.360 173.316 1.044 RESID 90 (G): CA 45.760 45.760 44.948 0.812 RESID 90 (G): H 8.734 8.734 9.025 -0.291 RESID 91 (I): N 115.840 115.840 120.783 -4.943 RESID 91 (I): HA 4.476 4.476 4.426 0.050 RESID 91 (I): C 175.940 175.940 173.953 1.987 RESID 91 (I): CA 60.520 60.520 58.897 1.623 RESID 91 (I): CB 39.020 39.020 40.896 -1.876 RESID 91 (I): H 7.518 7.518 7.340 0.178 RESID 92 (R): N 120.160 120.160 126.864 -6.704 RESID 92 (R): HA 4.477 4.477 4.497 -0.020 RESID 92 (R): C 175.840 175.840 175.486 0.354 RESID 92 (R): CA 56.660 56.660 55.831 0.829 RESID 92 (R): CB 30.550 30.550 30.377 0.173 RESID 92 (R): H 8.461 8.461 8.464 -0.003 RESID 93 (F): N 126.780 126.780 124.044 2.736 RESID 93 (F): HA 4.057 4.057 4.232 -0.175 RESID 93 (F): C 171.620 171.620 175.366 -3.746 RESID 93 (F): CA 61.010 61.010 60.406 0.604 RESID 93 (F): CB 40.480 40.480 39.736 0.744 RESID 93 (F): H 8.443 8.443 8.898 -0.455 RESID 94 (D): N 110.650 110.650 117.182 -6.532 RESID 94 (D): HA 4.869 4.869 4.969 -0.100 RESID 94 (D): CA 48.530 48.530 51.494 -2.964 RESID 94 (D): H 7.860 7.860 7.996 -0.136 RESID 95 (P): HA 3.847 3.847 4.323 -0.476 RESID 95 (P): C 177.650 177.650 176.657 0.993 RESID 95 (P): CA 63.290 63.290 64.136 -0.846 RESID 95 (P): CB 32.090 32.090 32.096 -0.006 RESID 96 (E): N 115.270 115.270 116.520 -1.250 RESID 96 (E): HA 4.225 4.225 4.334 -0.109 RESID 96 (E): C 175.310 175.310 176.206 -0.896 RESID 96 (E): CA 56.170 56.170 55.878 0.292 RESID 96 (E): CB 30.000 30.000 30.759 -0.759 RESID 96 (E): H 7.944 7.944 8.505 -0.561 RESID 97 (N): N 121.610 121.610 119.157 2.453 RESID 97 (N): HA 5.202 5.202 5.010 0.192 RESID 97 (N): CA 49.860 49.860 50.606 -0.746 RESID 97 (N): H 8.190 8.190 7.759 0.431 RESID 98 (P): HA 4.169 4.169 4.407 -0.238 RESID 98 (P): C 176.940 176.940 176.136 0.804 RESID 98 (P): CA 63.290 63.290 63.357 -0.067 RESID 98 (P): CB 32.210 32.210 31.730 0.480 RESID 99 (Q): N 120.230 120.230 120.895 -0.665 RESID 99 (Q): HA 4.183 4.183 4.453 -0.270 RESID 99 (Q): C 176.660 176.660 174.532 2.128 RESID 99 (Q): CA 57.080 57.080 55.143 1.937 RESID 99 (Q): CB 28.990 28.990 29.790 -0.800 RESID 99 (Q): H 8.174 8.174 8.104 0.070 RESID 100 (T): N 117.080 117.080 115.404 1.676 RESID 100 (T): HA 4.784 4.784 4.489 0.295 RESID 100 (T): C 174.540 174.540 173.627 0.913 RESID 100 (T): CA 59.870 59.870 60.476 -0.606 RESID 100 (T): CB 71.920 71.920 70.254 1.667 RESID 100 (T): H 8.241 8.241 8.414 -0.173 RESID 101 (L): N 120.720 120.720 126.422 -5.702 RESID 101 (L): HA 4.639 4.639 4.964 -0.325 RESID 101 (L): C 177.930 177.930 175.019 2.911 RESID 101 (L): CA 54.660 54.660 54.307 0.353 RESID 101 (L): CB 44.480 44.480 44.158 0.321 RESID 101 (L): H 8.809 8.809 9.068 -0.259 RESID 102 (R): N 124.040 124.040 126.913 -2.873 RESID 102 (R): HA 4.971 4.971 4.647 0.324 RESID 102 (R): C 174.500 174.500 173.284 1.216 RESID 102 (R): CA 54.710 54.710 54.852 -0.142 RESID 102 (R): CB 32.000 32.000 33.581 -1.581 RESID 102 (R): H 8.327 8.327 9.088 -0.761 RESID 103 (L): N 125.780 125.780 127.894 -2.114 RESID 103 (L): HA 5.370 5.370 4.949 0.421 RESID 103 (L): C 174.660 174.660 175.810 -1.150 RESID 103 (L): CA 54.660 54.660 53.965 0.695 RESID 103 (L): CB 44.780 44.780 43.399 1.381 RESID 103 (L): H 8.825 8.825 8.618 0.207 RESID 104 (E): N 119.100 119.100 120.422 -1.322 RESID 104 (E): HA 4.509 4.509 4.357 0.152 RESID 104 (E): C 175.110 175.110 174.999 0.111 RESID 104 (E): CA 53.440 53.440 53.551 -0.111 RESID 104 (E): CB 34.020 34.020 33.417 0.603 RESID 104 (E): H 8.348 8.348 8.128 0.220 RESID 105 (F): N 121.070 121.070 119.672 1.398 RESID 105 (F): HA 4.611 4.611 4.732 -0.121 RESID 105 (F): C 177.060 177.060 176.852 0.208 RESID 105 (F): CA 61.190 61.190 56.253 4.937 RESID 105 (F): CB 39.180 39.180 39.881 -0.701 RESID 105 (F): H 9.227 9.227 8.528 0.699 RESID 106 (A): N 124.890 124.890 127.483 -2.593 RESID 106 (A): HA 4.425 4.425 4.658 -0.233 RESID 106 (A): C 175.860 175.860 176.710 -0.850 RESID 106 (A): CA 51.280 51.280 52.068 -0.788 RESID 106 (A): CB 19.750 19.750 20.125 -0.375 RESID 106 (A): H 9.567 9.567 8.654 0.913 RESID 107 (K): N 117.510 117.510 120.298 -2.788 RESID 107 (K): HA 4.172 4.172 4.303 -0.131 RESID 107 (K): C 176.060 176.060 175.328 0.732 RESID 107 (K): CA 57.150 57.150 57.016 0.135 RESID 107 (K): CB 32.500 32.500 32.481 0.019 RESID 107 (K): H 8.581 8.581 8.557 0.024 RESID 108 (A): N 118.700 118.700 121.394 -2.694 RESID 108 (A): HA 4.374 4.374 4.499 -0.125 RESID 108 (A): C 176.650 176.650 176.093 0.557 RESID 108 (A): CA 50.870 50.870 51.376 -0.506 RESID 108 (A): CB 21.520 21.520 21.244 0.276 RESID 108 (A): H 7.731 7.731 7.630 0.101 RESID 109 (N): N 116.530 116.530 122.566 -6.036 RESID 109 (N): HA 4.973 4.973 4.676 0.297 RESID 109 (N): C 175.940 175.940 174.902 1.038 RESID 109 (N): CA 53.130 53.130 52.862 0.268 RESID 109 (N): CB 38.670 38.670 38.559 0.112 RESID 109 (N): H 8.936 8.936 8.482 0.454 RESID 110 (T): N 116.260 116.260 119.897 -3.637 RESID 110 (T): HA 4.153 4.153 4.344 -0.191 RESID 110 (T): C 173.240 173.240 174.079 -0.839 RESID 110 (T): CA 61.990 61.990 61.917 0.073 RESID 110 (T): CB 69.830 69.830 69.824 0.006 RESID 110 (T): H 7.437 7.437 8.540 -1.103 RESID 111 (K): N 124.500 124.500 125.770 -1.270 RESID 111 (K): HA 4.247 4.247 4.341 -0.094 RESID 111 (K): C 176.140 176.140 175.974 0.166 RESID 111 (K): CA 55.930 55.930 56.254 -0.324 RESID 111 (K): CB 32.700 32.700 32.673 0.027 RESID 111 (K): H 8.248 8.248 8.597 -0.349 RESID 112 (M): N 122.000 122.000 124.796 -2.796 RESID 112 (M): HA 4.408 4.408 4.351 0.057 RESID 112 (M): C 175.550 175.550 175.668 -0.118 RESID 112 (M): CA 54.780 54.780 56.092 -1.312 RESID 112 (M): CB 33.280 33.280 33.204 0.076 RESID 112 (M): H 8.290 8.290 9.038 -0.748 RESID 113 (A): N 125.150 125.150 123.056 2.094 RESID 113 (A): HA 4.256 4.256 4.460 -0.204 RESID 113 (A): C 177.580 177.580 175.702 1.878 RESID 113 (A): CA 52.470 52.470 52.020 0.450 RESID 113 (A): CB 19.140 19.140 19.039 0.101 RESID 113 (A): H 8.213 8.213 7.945 0.268 RESID 114 (K): N 120.740 120.740 121.872 -1.132 RESID 114 (K): HA 4.256 4.256 4.463 -0.207 RESID 114 (K): C 176.790 176.790 176.144 0.646 RESID 114 (K): CA 56.340 56.340 55.879 0.461 RESID 114 (K): CB 32.870 32.870 33.301 -0.431 RESID 114 (K): H 8.261 8.261 7.900 0.361 RESID 115 (S): N 116.780 116.780 120.412 -3.632 RESID 115 (S): HA 4.393 4.393 4.432 -0.039 RESID 115 (S): C 174.710 174.710 174.524 0.186 RESID 115 (S): CA 58.410 58.410 58.454 -0.044 RESID 115 (S): CB 63.870 63.870 63.143 0.727 RESID 115 (S): H 8.268 8.268 8.698 -0.430 RESID 116 (K): N 123.210 123.210 128.017 -4.807 RESID 116 (K): HA 4.291 4.291 4.406 -0.115 RESID 116 (K): C 176.400 176.400 175.062 1.338 RESID 116 (K): CA 56.330 56.330 55.083 1.247 RESID 116 (K): CB 32.710 32.710 31.373 1.337 RESID 116 (K): H 8.346 8.346 8.426 -0.080 RESID 117 (L): N 122.470 122.470 124.714 -2.244 RESID 117 (L): HA 4.276 4.276 4.492 -0.216 RESID 117 (L): C 177.080 177.080 176.141 0.939 RESID 117 (L): CA 55.050 55.050 55.226 -0.176 RESID 117 (L): CB 42.210 42.210 42.757 -0.547 RESID 117 (L): H 8.093 8.093 7.860 0.233 N HA C CA CB H RESID 28 (E): 1.759 -0.177 0.671 0.197 0.720 0.238 RESID 29 (E): 4.408 0.167 1.260 0.013 0.600 0.776 RESID 30 (V): 4.034 -0.323 -0.157 3.247 -0.385 0.464 RESID 31 (R): 0.483 0.084 -3.035 -1.042 -1.695 0.195 RESID 32 (T): -3.463 0.098 0.546 -1.274 0.762 -0.694 RESID 33 (L): -3.198 -0.274 -0.798 -1.471 1.375 0.409 RESID 34 (F): 1.146 -0.271 0.362 0.763 1.401 0.110 RESID 35 (V): -1.250 0.311 -2.037 -1.228 1.759 0.082 RESID 36 (S): -1.452 0.111 -1.557 0.415 -0.211 -0.119 RESID 37 (G): 0.073 ----- 1.220 0.057 ----- -0.744 RESID 38 (L): -2.081 -0.468 ----- 0.414 ----- 0.069 RESID 39 (P): ----- 0.245 -0.099 -0.838 -0.076 ----- RESID 40 (V): -7.299 -0.205 0.227 0.440 -0.044 -0.301 RESID 41 (D): -1.463 -0.081 0.523 -1.185 -1.263 -0.213 RESID 42 (I): 1.755 -0.438 -2.347 -1.064 0.896 -0.665 RESID 43 (K): -1.899 0.162 ----- 0.400 ----- -0.255 RESID 44 (P): ----- -0.179 2.118 1.189 -0.275 ----- RESID 45 (R): -1.583 0.026 -2.153 -0.534 1.207 0.107 RESID 46 (E): -1.185 -0.149 -0.427 1.038 1.254 0.182 RESID 47 (L): -4.746 0.218 -0.480 -0.404 -0.074 -0.469 RESID 48 (Y): -1.190 0.135 -0.976 -1.552 -1.983 -1.371 RESID 49 (L): 1.106 -0.759 -0.329 0.771 1.434 0.069 RESID 50 (L): -4.640 -0.214 -1.251 -0.648 0.480 -0.398 RESID 51 (F): -4.452 0.033 -2.576 1.552 2.224 -0.793 RESID 52 (R): -2.193 -0.181 ----- -1.031 ----- 0.416 RESID 53 (P): ----- -0.231 0.367 1.684 -0.685 ----- RESID 54 (F): -4.347 -0.406 0.386 2.065 0.049 0.115 RESID 55 (K): -0.002 -0.054 1.233 0.540 0.578 0.275 RESID 56 (G): 1.251 ----- 1.409 0.491 ----- 0.770 RESID 57 (Y): -1.449 -0.006 0.383 0.523 0.653 0.446 RESID 58 (E): 0.402 0.102 -0.026 -0.683 0.581 -0.263 RESID 59 (G): -1.520 ----- -1.895 0.619 ----- -0.932 RESID 60 (S): -5.844 0.029 -1.287 0.349 0.488 -0.217 RESID 61 (L): -7.441 -0.089 -0.877 0.964 2.092 -0.142 RESID 62 (I): -1.033 -0.279 0.187 0.961 1.338 0.051 RESID 63 (K): -0.700 0.073 -0.618 0.134 0.911 0.165 RESID 64 (L): -3.467 0.441 1.544 -1.678 0.877 -0.234 RESID 65 (T): -5.362 -0.056 0.408 0.844 -0.493 0.898 RESID 66 (A): 1.471 0.017 -1.408 -0.881 -0.778 0.253 RESID 67 (R): -2.541 -0.286 0.125 0.740 -1.682 -0.049 RESID 68 (Q): 2.245 -0.040 ----- 0.984 ----- 0.293 RESID 69 (P): ----- 0.213 -1.161 0.259 0.926 ----- RESID 70 (V): -2.892 0.372 -1.246 -0.957 3.151 0.414 RESID 71 (G): -4.999 ----- -1.683 0.379 ----- 0.006 RESID 72 (F): -7.200 0.334 -0.079 -0.714 2.721 -0.357 RESID 73 (V): -3.104 -0.045 -2.333 -1.011 2.342 -0.301 RESID 74 (I): -0.546 -0.059 -1.521 0.267 -5.497 -0.455 RESID 75 (F): -2.053 -0.007 -0.436 -0.634 2.693 -1.262 RESID 76 (D): -1.708 -0.273 0.515 -0.550 -1.198 0.716 RESID 77 (S): 0.954 -0.386 -1.113 -0.211 0.176 0.172 RESID 78 (R): 1.463 -0.232 -0.391 0.704 0.237 0.086 RESID 79 (A): -0.497 -0.066 2.196 0.939 -0.187 0.004 RESID 80 (G): 1.556 ----- 0.077 0.902 ----- 0.556 RESID 81 (A): -0.835 -0.709 -0.602 -0.795 -0.449 -0.891 RESID 82 (E): 1.315 -0.168 -0.606 0.390 0.462 0.069 RESID 83 (A): -2.479 -0.135 1.273 0.553 0.042 0.068 RESID 84 (A): -1.097 -1.256 -1.474 -0.662 0.168 -1.173 RESID 85 (K): 0.921 -0.321 -0.874 0.338 0.107 -0.008 RESID 86 (N): -3.353 -0.160 0.642 -0.091 -0.033 0.315 RESID 87 (A): -1.096 0.089 1.140 0.015 0.628 -0.168 RESID 88 (L): -2.847 0.014 0.186 -0.013 2.212 -0.069 RESID 89 (N): -0.046 -0.364 1.321 2.918 0.899 -0.171 RESID 90 (G): -0.341 ----- 1.044 0.812 ----- -0.291 RESID 91 (I): -4.943 0.050 1.987 1.623 -1.876 0.178 RESID 92 (R): -6.704 -0.020 0.354 0.829 0.173 -0.003 RESID 93 (F): 2.736 -0.175 -3.746 0.604 0.744 -0.455 RESID 94 (D): -6.532 -0.100 ----- -2.964 ----- -0.136 RESID 95 (P): ----- -0.476 0.993 -0.846 -0.006 ----- RESID 96 (E): -1.250 -0.109 -0.896 0.292 -0.759 -0.561 RESID 97 (N): 2.453 0.192 ----- -0.746 ----- 0.431 RESID 98 (P): ----- -0.238 0.804 -0.067 0.480 ----- RESID 99 (Q): -0.665 -0.270 2.128 1.937 -0.800 0.070 RESID 100 (T): 1.676 0.295 0.913 -0.606 1.667 -0.173 RESID 101 (L): -5.702 -0.325 2.911 0.353 0.321 -0.259 RESID 102 (R): -2.873 0.324 1.216 -0.142 -1.581 -0.761 RESID 103 (L): -2.114 0.421 -1.150 0.695 1.381 0.207 RESID 104 (E): -1.322 0.152 0.111 -0.111 0.603 0.220 RESID 105 (F): 1.398 -0.121 0.208 4.937 -0.701 0.699 RESID 106 (A): -2.593 -0.233 -0.850 -0.788 -0.375 0.913 RESID 107 (K): -2.788 -0.131 0.732 0.135 0.019 0.024 RESID 108 (A): -2.694 -0.125 0.557 -0.506 0.276 0.101 RESID 109 (N): -6.036 0.297 1.038 0.268 0.112 0.454 RESID 110 (T): -3.637 -0.191 -0.839 0.073 0.006 -1.103 RESID 111 (K): -1.270 -0.094 0.166 -0.324 0.027 -0.349 RESID 112 (M): -2.796 0.057 -0.118 -1.312 0.076 -0.748 RESID 113 (A): 2.094 -0.204 1.878 0.450 0.101 0.268 RESID 114 (K): -1.132 -0.207 0.646 0.461 -0.431 0.361 RESID 115 (S): -3.632 -0.039 0.186 -0.044 0.727 -0.430 RESID 116 (K): -4.807 -0.115 1.338 1.247 1.337 -0.080 RESID 117 (L): -2.244 -0.216 0.939 -0.176 -0.547 0.233 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 84 Average Difference: 1.666 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 97 Average Difference: 0.070 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 85 Average Difference: 0.041 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 91 Average Difference: -0.155 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 79 Average Difference: -0.271 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 84 Average Difference: 0.061 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.476 -0.110 RESID 27 (E): C 176.230 176.230 176.004 0.226 RESID 27 (E): CA 56.240 56.240 56.687 -0.447 RESID 27 (E): CB 30.720 30.720 32.144 -1.424 RESID 28 (E): N 122.500 122.500 121.627 0.873 RESID 28 (E): HA 4.262 4.262 4.523 -0.261 RESID 28 (E): C 175.860 175.860 174.842 1.018 RESID 28 (E): CA 56.360 56.360 56.151 0.209 RESID 28 (E): CB 30.510 30.510 31.092 -0.582 RESID 28 (E): H 8.521 8.521 8.245 0.276 RESID 29 (E): N 123.290 123.290 123.777 -0.487 RESID 29 (E): HA 4.231 4.231 4.355 -0.124 RESID 29 (E): C 176.740 176.740 175.639 1.101 RESID 29 (E): CA 56.360 56.360 55.636 0.724 RESID 29 (E): CB 30.840 30.840 30.462 0.378 RESID 29 (E): H 8.521 8.521 8.499 0.022 RESID 30 (V): N 125.640 125.640 123.458 2.182 RESID 30 (V): HA 3.807 3.807 4.077 -0.270 RESID 30 (V): C 175.110 175.110 175.890 -0.780 RESID 30 (V): CA 65.080 65.080 62.797 2.283 RESID 30 (V): CB 31.330 31.330 30.663 0.667 RESID 30 (V): H 8.715 8.715 8.436 0.279 RESID 31 (R): N 124.730 124.730 124.812 -0.082 RESID 31 (R): HA 4.674 4.674 4.746 -0.072 RESID 31 (R): C 172.600 172.600 176.059 -3.459 RESID 31 (R): CA 54.580 54.580 55.915 -1.335 RESID 31 (R): CB 29.750 29.750 31.905 -2.155 RESID 31 (R): H 9.378 9.378 9.473 -0.095 RESID 32 (T): N 115.380 115.380 118.760 -3.380 RESID 32 (T): HA 5.471 5.471 5.679 -0.208 RESID 32 (T): C 173.810 173.810 173.751 0.059 RESID 32 (T): CA 61.250 61.250 62.738 -1.488 RESID 32 (T): CB 71.360 71.360 71.004 0.356 RESID 32 (T): H 7.144 7.144 8.132 -0.988 RESID 33 (L): N 124.600 124.600 123.012 1.588 RESID 33 (L): HA 4.927 4.927 5.276 -0.349 RESID 33 (L): C 174.960 174.960 174.354 0.606 RESID 33 (L): CA 52.890 52.890 53.483 -0.593 RESID 33 (L): CB 44.910 44.910 45.760 -0.850 RESID 33 (L): H 9.701 9.701 9.248 0.453 RESID 34 (F): N 122.600 122.600 118.705 3.895 RESID 34 (F): HA 5.089 5.089 5.335 -0.246 RESID 34 (F): C 174.530 174.530 174.088 0.442 RESID 34 (F): CA 55.740 55.740 54.797 0.943 RESID 34 (F): CB 41.410 41.410 39.815 1.595 RESID 34 (F): H 9.411 9.411 9.151 0.260 RESID 35 (V): N 127.050 127.050 127.738 -0.688 RESID 35 (V): HA 4.726 4.726 4.363 0.363 RESID 35 (V): C 173.520 173.520 175.462 -1.942 RESID 35 (V): CA 60.650 60.650 62.023 -1.373 RESID 35 (V): CB 34.170 34.170 32.066 2.104 RESID 35 (V): H 8.878 8.878 8.788 0.090 RESID 36 (S): N 120.260 120.260 122.236 -1.976 RESID 36 (S): HA 4.876 4.876 4.894 -0.018 RESID 36 (S): C 173.170 173.170 174.883 -1.713 RESID 36 (S): CA 56.700 56.700 56.194 0.506 RESID 36 (S): CB 65.440 65.440 66.287 -0.847 RESID 36 (S): H 8.964 8.964 8.991 -0.027 RESID 37 (G): N 108.690 108.690 108.530 0.160 RESID 37 (G): C 174.150 174.150 173.915 0.235 RESID 37 (G): CA 45.530 45.530 45.142 0.388 RESID 37 (G): H 8.567 8.567 8.551 0.016 RESID 38 (L): N 118.640 118.640 122.383 -3.743 RESID 38 (L): HA 3.901 3.901 4.056 -0.155 RESID 38 (L): CA 51.410 51.410 52.039 -0.629 RESID 38 (L): H 7.426 7.426 7.766 -0.340 RESID 39 (P): HA 4.550 4.550 4.275 0.275 RESID 39 (P): C 177.540 177.540 177.825 -0.285 RESID 39 (P): CA 62.130 62.130 62.296 -0.166 RESID 39 (P): CB 32.210 32.210 32.434 -0.225 RESID 40 (V): N 114.990 114.990 119.150 -4.160 RESID 40 (V): HA 3.684 3.684 3.838 -0.154 RESID 40 (V): C 175.650 175.650 175.507 0.143 RESID 40 (V): CA 64.460 64.460 63.151 1.309 RESID 40 (V): CB 31.730 31.730 31.577 0.153 RESID 40 (V): H 8.311 8.311 8.747 -0.436 RESID 41 (D): N 117.410 117.410 118.233 -0.823 RESID 41 (D): HA 4.684 4.684 4.651 0.033 RESID 41 (D): C 176.140 176.140 176.147 -0.007 RESID 41 (D): CA 51.800 51.800 52.874 -1.074 RESID 41 (D): CB 39.680 39.680 41.457 -1.777 RESID 41 (D): H 7.809 7.809 7.820 -0.011 RESID 42 (I): N 119.180 119.180 117.382 1.798 RESID 42 (I): HA 4.084 4.084 4.548 -0.464 RESID 42 (I): C 173.940 173.940 176.422 -2.482 RESID 42 (I): CA 60.770 60.770 61.142 -0.372 RESID 42 (I): CB 38.740 38.740 38.179 0.561 RESID 42 (I): H 7.098 7.098 7.658 -0.560 RESID 43 (K): N 126.520 126.520 125.955 0.565 RESID 43 (K): HA 4.993 4.993 4.849 0.144 RESID 43 (K): CA 53.600 53.600 52.687 0.913 RESID 43 (K): H 8.963 8.963 9.525 -0.562 RESID 44 (P): HA 4.100 4.100 4.394 -0.294 RESID 44 (P): C 180.110 180.110 178.042 2.068 RESID 44 (P): CA 66.690 66.690 65.333 1.357 RESID 44 (P): CB 31.810 31.810 31.853 -0.043 RESID 45 (R): N 115.440 115.440 117.315 -1.875 RESID 45 (R): HA 4.243 4.243 4.189 0.054 RESID 45 (R): C 176.200 176.200 178.219 -2.019 RESID 45 (R): CA 58.550 58.550 59.022 -0.472 RESID 45 (R): CB 30.420 30.420 29.170 1.250 RESID 45 (R): H 8.922 8.922 8.798 0.124 RESID 46 (E): N 119.720 119.720 120.882 -1.162 RESID 46 (E): HA 4.038 4.038 4.158 -0.120 RESID 46 (E): C 178.820 178.820 179.159 -0.339 RESID 46 (E): CA 60.210 60.210 59.161 1.049 RESID 46 (E): CB 30.880 30.880 29.543 1.337 RESID 46 (E): H 8.340 8.340 7.803 0.537 RESID 47 (L): N 115.570 115.570 119.922 -4.352 RESID 47 (L): HA 4.373 4.373 4.134 0.239 RESID 47 (L): C 178.380 178.380 178.933 -0.553 RESID 47 (L): CA 57.520 57.520 57.920 -0.400 RESID 47 (L): CB 41.680 41.680 41.752 -0.072 RESID 47 (L): H 7.196 7.196 7.722 -0.526 RESID 48 (Y): N 119.670 119.670 120.473 -0.803 RESID 48 (Y): HA 4.209 4.209 4.064 0.145 RESID 48 (Y): C 176.380 176.380 177.506 -1.126 RESID 48 (Y): CA 60.630 60.630 61.963 -1.333 RESID 48 (Y): CB 36.630 36.630 38.518 -1.888 RESID 48 (Y): H 6.816 6.816 7.725 -0.909 RESID 49 (L): N 118.190 118.190 118.000 0.190 RESID 49 (L): HA 3.202 3.202 3.768 -0.566 RESID 49 (L): C 179.030 179.030 179.456 -0.426 RESID 49 (L): CA 57.740 57.740 57.412 0.328 RESID 49 (L): CB 43.230 43.230 41.748 1.482 RESID 49 (L): H 8.129 8.129 8.105 0.024 RESID 50 (L): N 117.130 117.130 120.532 -3.402 RESID 50 (L): HA 3.710 3.710 3.935 -0.225 RESID 50 (L): C 176.420 176.420 177.686 -1.266 RESID 50 (L): CA 57.290 57.290 57.651 -0.361 RESID 50 (L): CB 42.640 42.640 42.066 0.575 RESID 50 (L): H 7.543 7.543 8.146 -0.603 RESID 51 (F): N 110.420 110.420 113.786 -3.366 RESID 51 (F): HA 4.660 4.660 4.556 0.104 RESID 51 (F): C 175.110 175.110 176.707 -1.597 RESID 51 (F): CA 59.640 59.640 59.160 0.480 RESID 51 (F): CB 40.250 40.250 38.326 1.924 RESID 51 (F): H 7.439 7.439 7.842 -0.403 RESID 52 (R): N 120.680 120.680 119.822 0.858 RESID 52 (R): HA 3.743 3.743 4.105 -0.362 RESID 52 (R): CA 59.920 59.920 60.777 -0.857 RESID 52 (R): H 7.865 7.865 7.362 0.503 RESID 53 (P): HA 4.202 4.202 4.242 -0.040 RESID 53 (P): C 176.600 176.600 176.441 0.159 RESID 53 (P): CA 64.540 64.540 64.137 0.403 RESID 53 (P): CB 30.960 30.960 31.400 -0.440 RESID 54 (F): N 117.470 117.470 120.650 -3.180 RESID 54 (F): HA 4.256 4.256 4.671 -0.415 RESID 54 (F): C 175.500 175.500 174.935 0.565 RESID 54 (F): CA 59.200 59.200 56.959 2.241 RESID 54 (F): CB 38.680 38.680 38.635 0.045 RESID 54 (F): H 7.943 7.943 7.415 0.528 RESID 55 (K): N 126.460 126.460 125.799 0.661 RESID 55 (K): HA 4.153 4.153 4.391 -0.238 RESID 55 (K): C 177.900 177.900 176.969 0.931 RESID 55 (K): CA 58.040 58.040 56.531 1.509 RESID 55 (K): CB 32.530 32.530 31.098 1.432 RESID 55 (K): H 8.571 8.571 8.090 0.481 RESID 56 (G): N 112.780 112.780 110.269 2.511 RESID 56 (G): C 174.830 174.830 173.783 1.047 RESID 56 (G): CA 45.150 45.150 45.059 0.091 RESID 56 (G): H 9.045 9.045 8.416 0.629 RESID 57 (Y): N 121.700 121.700 123.179 -1.479 RESID 57 (Y): HA 3.076 3.076 3.209 -0.133 RESID 57 (Y): C 175.260 175.260 175.182 0.078 RESID 57 (Y): CA 59.650 59.650 59.143 0.507 RESID 57 (Y): CB 38.190 38.190 37.623 0.567 RESID 57 (Y): H 7.560 7.560 7.469 0.091 RESID 58 (E): N 128.500 128.500 128.135 0.365 RESID 58 (E): HA 4.268 4.268 4.246 0.022 RESID 58 (E): C 175.700 175.700 175.717 -0.017 RESID 58 (E): CA 56.340 56.340 57.235 -0.895 RESID 58 (E): CB 31.730 31.730 31.376 0.354 RESID 58 (E): H 8.356 8.356 8.604 -0.248 RESID 59 (G): N 104.920 104.920 107.118 -2.198 RESID 59 (G): C 170.310 170.310 171.892 -1.582 RESID 59 (G): CA 45.530 45.530 44.995 0.535 RESID 59 (G): H 6.411 6.411 7.267 -0.856 RESID 60 (S): N 110.020 110.020 114.789 -4.769 RESID 60 (S): HA 5.468 5.468 5.238 0.230 RESID 60 (S): C 172.470 172.470 173.221 -0.751 RESID 60 (S): CA 57.170 57.170 57.120 0.050 RESID 60 (S): CB 66.610 66.610 66.698 -0.088 RESID 60 (S): H 8.280 8.280 8.183 0.097 RESID 61 (L): N 118.490 118.490 122.754 -4.264 RESID 61 (L): HA 4.743 4.743 4.800 -0.057 RESID 61 (L): C 174.600 174.600 175.159 -0.559 RESID 61 (L): CA 54.680 54.680 54.407 0.273 RESID 61 (L): CB 45.380 45.380 45.103 0.277 RESID 61 (L): H 8.953 8.953 8.840 0.113 RESID 62 (I): N 120.760 120.760 122.967 -2.207 RESID 62 (I): HA 4.917 4.917 4.996 -0.079 RESID 62 (I): C 175.600 175.600 175.896 -0.296 RESID 62 (I): CA 59.490 59.490 59.262 0.228 RESID 62 (I): CB 39.920 39.920 38.764 1.156 RESID 62 (I): H 8.639 8.639 8.441 0.198 RESID 63 (K): N 127.240 127.240 128.166 -0.926 RESID 63 (K): HA 4.702 4.702 4.674 0.028 RESID 63 (K): C 174.700 174.700 174.973 -0.273 RESID 63 (K): CA 54.550 54.550 54.562 -0.012 RESID 63 (K): CB 35.490 35.490 34.756 0.734 RESID 63 (K): H 9.145 9.145 9.040 0.105 RESID 64 (L): N 124.700 124.700 127.466 -2.766 RESID 64 (L): HA 4.702 4.702 4.323 0.379 RESID 64 (L): C 177.470 177.470 175.922 1.548 RESID 64 (L): CA 54.590 54.590 56.242 -1.653 RESID 64 (L): CB 42.420 42.420 41.837 0.583 RESID 64 (L): H 8.648 8.648 8.821 -0.173 RESID 65 (T): N 116.860 116.860 122.117 -5.257 RESID 65 (T): HA 4.521 4.521 4.569 -0.048 RESID 65 (T): C 174.160 174.160 173.375 0.785 RESID 65 (T): CA 60.990 60.990 60.469 0.521 RESID 65 (T): CB 70.630 70.630 71.169 -0.539 RESID 65 (T): H 8.330 8.330 7.649 0.681 RESID 66 (A): N 127.310 127.310 124.340 2.970 RESID 66 (A): HA 4.170 4.170 4.183 -0.013 RESID 66 (A): C 177.060 177.060 178.033 -0.973 RESID 66 (A): CA 53.590 53.590 54.336 -0.746 RESID 66 (A): CB 18.060 18.060 19.021 -0.961 RESID 66 (A): H 8.834 8.834 8.419 0.415 RESID 67 (R): N 113.660 113.660 116.903 -3.243 RESID 67 (R): HA 4.064 4.064 4.392 -0.328 RESID 67 (R): C 175.400 175.400 174.550 0.850 RESID 67 (R): CA 57.310 57.310 56.809 0.501 RESID 67 (R): CB 29.770 29.770 31.013 -1.243 RESID 67 (R): H 8.335 8.335 7.967 0.368 RESID 68 (Q): N 118.790 118.790 116.568 2.222 RESID 68 (Q): HA 4.815 4.815 4.807 0.008 RESID 68 (Q): CA 53.280 53.280 52.691 0.589 RESID 68 (Q): H 7.832 7.832 7.628 0.204 RESID 69 (P): HA 4.846 4.846 4.622 0.224 RESID 69 (P): C 175.480 175.480 176.704 -1.224 RESID 69 (P): CA 62.900 62.900 62.901 -0.000 RESID 69 (P): CB 32.450 32.450 31.561 0.889 RESID 70 (V): N 117.700 117.700 120.507 -2.807 RESID 70 (V): HA 4.542 4.542 4.755 -0.213 RESID 70 (V): C 174.470 174.470 175.287 -0.817 RESID 70 (V): CA 60.040 60.040 59.723 0.317 RESID 70 (V): CB 34.920 34.920 33.084 1.836 RESID 70 (V): H 8.722 8.722 8.524 0.198 RESID 71 (G): N 107.930 107.930 111.534 -3.604 RESID 71 (G): C 171.000 171.000 172.649 -1.649 RESID 71 (G): CA 43.990 43.990 43.725 0.265 RESID 71 (G): H 8.716 8.716 8.730 -0.014 RESID 72 (F): N 119.400 119.400 125.881 -6.481 RESID 72 (F): HA 5.635 5.635 5.048 0.587 RESID 72 (F): C 175.350 175.350 175.295 0.055 RESID 72 (F): CA 56.830 56.830 58.023 -1.193 RESID 72 (F): CB 42.110 42.110 39.331 2.779 RESID 72 (F): H 8.934 8.934 9.231 -0.297 RESID 73 (V): N 122.000 122.000 125.541 -3.541 RESID 73 (V): HA 4.563 4.563 4.653 -0.090 RESID 73 (V): C 172.930 172.930 174.647 -1.717 RESID 73 (V): CA 60.760 60.760 61.617 -0.857 RESID 73 (V): CB 34.570 34.570 33.592 0.978 RESID 73 (V): H 8.934 8.934 9.203 -0.269 RESID 74 (I): N 128.000 128.000 126.196 1.804 RESID 74 (I): HA 4.867 4.867 5.123 -0.256 RESID 74 (I): C 173.700 173.700 173.930 -0.230 RESID 74 (I): CA 60.880 60.880 59.039 1.841 RESID 74 (I): CB 33.400 33.400 40.261 -6.862 RESID 74 (I): H 8.702 8.702 8.675 0.027 RESID 75 (F): N 125.200 125.200 127.762 -2.562 RESID 75 (F): HA 5.147 5.147 5.160 -0.013 RESID 75 (F): C 175.880 175.880 175.856 0.024 RESID 75 (F): CA 56.220 56.220 57.071 -0.851 RESID 75 (F): CB 44.680 44.680 42.278 2.402 RESID 75 (F): H 8.200 8.200 9.342 -1.142 RESID 76 (D): N 119.150 119.150 120.113 -0.963 RESID 76 (D): HA 4.277 4.277 4.441 -0.164 RESID 76 (D): C 176.020 176.020 175.713 0.307 RESID 76 (D): CA 55.580 55.580 56.357 -0.777 RESID 76 (D): CB 40.520 40.520 41.738 -1.218 RESID 76 (D): H 9.400 9.400 8.788 0.612 RESID 77 (S): N 111.280 111.280 110.951 0.329 RESID 77 (S): HA 4.683 4.683 4.806 -0.123 RESID 77 (S): C 173.670 173.670 175.141 -1.471 RESID 77 (S): CA 56.620 56.620 56.744 -0.124 RESID 77 (S): CB 66.470 66.470 66.995 -0.525 RESID 77 (S): H 7.804 7.804 7.964 -0.160 RESID 78 (R): N 125.240 125.240 123.088 2.152 RESID 78 (R): HA 4.030 4.030 4.506 -0.476 RESID 78 (R): C 177.710 177.710 177.687 0.023 RESID 78 (R): CA 59.870 59.870 58.900 0.970 RESID 78 (R): CB 29.800 29.800 29.239 0.561 RESID 78 (R): H 9.348 9.348 9.044 0.304 RESID 79 (A): N 120.700 120.700 122.102 -1.402 RESID 79 (A): HA 4.200 4.200 4.525 -0.325 RESID 79 (A): C 181.360 181.360 180.080 1.280 RESID 79 (A): CA 55.280 55.280 54.378 0.902 RESID 79 (A): CB 18.150 18.150 17.851 0.299 RESID 79 (A): H 8.660 8.660 8.621 0.039 RESID 80 (G): N 107.500 107.500 107.408 0.092 RESID 80 (G): C 175.710 175.710 175.541 0.169 RESID 80 (G): CA 46.790 46.790 46.242 0.548 RESID 80 (G): H 8.161 8.161 8.250 -0.089 RESID 81 (A): N 124.650 124.650 124.597 0.053 RESID 81 (A): HA 2.576 2.576 2.969 -0.393 RESID 81 (A): C 178.570 178.570 178.948 -0.378 RESID 81 (A): CA 54.220 54.220 54.515 -0.295 RESID 81 (A): CB 18.180 18.180 18.674 -0.494 RESID 81 (A): H 7.298 7.298 7.854 -0.556 RESID 82 (E): N 118.890 118.890 118.213 0.677 RESID 82 (E): HA 3.731 3.731 3.804 -0.073 RESID 82 (E): C 177.800 177.800 178.575 -0.775 RESID 82 (E): CA 59.560 59.560 58.906 0.654 RESID 82 (E): CB 29.860 29.860 28.834 1.026 RESID 82 (E): H 8.930 8.930 8.764 0.166 RESID 83 (A): N 119.410 119.410 121.422 -2.012 RESID 83 (A): HA 4.117 4.117 4.193 -0.076 RESID 83 (A): C 180.810 180.810 179.420 1.390 RESID 83 (A): CA 54.890 54.890 54.582 0.308 RESID 83 (A): CB 18.150 18.150 18.020 0.130 RESID 83 (A): H 7.572 7.572 7.535 0.037 RESID 84 (A): N 120.280 120.280 121.287 -1.007 RESID 84 (A): HA 3.140 3.140 4.299 -1.159 RESID 84 (A): C 178.010 178.010 179.333 -1.323 RESID 84 (A): CA 54.730 54.730 55.199 -0.469 RESID 84 (A): CB 18.710 18.710 18.328 0.382 RESID 84 (A): H 6.950 6.950 7.499 -0.549 RESID 85 (K): N 118.040 118.040 118.156 -0.116 RESID 85 (K): HA 3.588 3.588 3.796 -0.208 RESID 85 (K): C 177.700 177.700 178.475 -0.775 RESID 85 (K): CA 59.560 59.560 59.187 0.373 RESID 85 (K): CB 32.090 32.090 31.706 0.384 RESID 85 (K): H 8.042 8.042 8.057 -0.015 RESID 86 (N): N 114.630 114.630 119.294 -4.664 RESID 86 (N): HA 4.473 4.473 4.449 0.024 RESID 86 (N): C 177.320 177.320 176.787 0.533 RESID 86 (N): CA 55.070 55.070 55.903 -0.833 RESID 86 (N): CB 37.990 37.990 38.089 -0.098 RESID 86 (N): H 8.087 8.087 7.949 0.138 RESID 87 (A): N 120.200 120.200 120.766 -0.566 RESID 87 (A): HA 4.307 4.307 4.237 0.070 RESID 87 (A): C 179.630 179.630 178.837 0.793 RESID 87 (A): CA 54.300 54.300 53.838 0.462 RESID 87 (A): CB 20.180 20.180 19.822 0.358 RESID 87 (A): H 7.557 7.557 7.648 -0.091 RESID 88 (L): N 114.210 114.210 117.062 -2.852 RESID 88 (L): HA 4.413 4.413 4.393 0.020 RESID 88 (L): C 176.580 176.580 176.549 0.031 RESID 88 (L): CA 54.410 54.410 54.554 -0.144 RESID 88 (L): CB 44.330 44.330 42.432 1.897 RESID 88 (L): H 7.561 7.561 8.088 -0.527 RESID 89 (N): N 117.970 117.970 117.362 0.608 RESID 89 (N): HA 4.256 4.256 4.633 -0.377 RESID 89 (N): C 177.700 177.700 176.286 1.414 RESID 89 (N): CA 55.990 55.990 53.607 2.383 RESID 89 (N): CB 38.570 38.570 38.557 0.013 RESID 89 (N): H 7.550 7.550 7.895 -0.345 RESID 90 (G): N 112.220 112.220 112.204 0.016 RESID 90 (G): C 174.360 174.360 173.497 0.863 RESID 90 (G): CA 45.760 45.760 44.751 1.009 RESID 90 (G): H 8.734 8.734 9.114 -0.380 RESID 91 (I): N 115.840 115.840 121.960 -6.120 RESID 91 (I): HA 4.476 4.476 4.236 0.240 RESID 91 (I): C 175.940 175.940 174.531 1.409 RESID 91 (I): CA 60.520 60.520 59.947 0.573 RESID 91 (I): CB 39.020 39.020 39.402 -0.382 RESID 91 (I): H 7.518 7.518 7.239 0.279 RESID 92 (R): N 120.160 120.160 127.583 -7.423 RESID 92 (R): HA 4.477 4.477 4.262 0.215 RESID 92 (R): C 175.840 175.840 176.163 -0.323 RESID 92 (R): CA 56.660 56.660 56.998 -0.338 RESID 92 (R): CB 30.550 30.550 30.386 0.164 RESID 92 (R): H 8.461 8.461 8.778 -0.317 RESID 93 (F): N 126.780 126.780 126.282 0.498 RESID 93 (F): HA 4.057 4.057 4.253 -0.196 RESID 93 (F): C 171.620 171.620 175.541 -3.921 RESID 93 (F): CA 61.010 61.010 60.236 0.774 RESID 93 (F): CB 40.480 40.480 39.953 0.527 RESID 93 (F): H 8.443 8.443 8.918 -0.475 RESID 94 (D): N 110.650 110.650 117.142 -6.492 RESID 94 (D): HA 4.869 4.869 4.891 -0.022 RESID 94 (D): CA 48.530 48.530 51.435 -2.905 RESID 94 (D): H 7.860 7.860 7.902 -0.042 RESID 95 (P): HA 3.847 3.847 4.288 -0.441 RESID 95 (P): C 177.650 177.650 177.813 -0.163 RESID 95 (P): CA 63.290 63.290 64.738 -1.448 RESID 95 (P): CB 32.090 32.090 32.463 -0.373 RESID 96 (E): N 115.270 115.270 117.988 -2.718 RESID 96 (E): HA 4.225 4.225 4.163 0.062 RESID 96 (E): C 175.310 175.310 176.497 -1.187 RESID 96 (E): CA 56.170 56.170 56.733 -0.563 RESID 96 (E): CB 30.000 30.000 29.694 0.306 RESID 96 (E): H 7.944 7.944 8.272 -0.328 RESID 97 (N): N 121.610 121.610 119.964 1.646 RESID 97 (N): HA 5.202 5.202 4.868 0.334 RESID 97 (N): CA 49.860 49.860 50.736 -0.876 RESID 97 (N): H 8.190 8.190 7.701 0.489 RESID 98 (P): HA 4.169 4.169 4.265 -0.096 RESID 98 (P): C 176.940 176.940 176.458 0.482 RESID 98 (P): CA 63.290 63.290 63.898 -0.608 RESID 98 (P): CB 32.210 32.210 32.150 0.060 RESID 99 (Q): N 120.230 120.230 121.111 -0.881 RESID 99 (Q): HA 4.183 4.183 4.204 -0.021 RESID 99 (Q): C 176.660 176.660 175.118 1.542 RESID 99 (Q): CA 57.080 57.080 55.829 1.251 RESID 99 (Q): CB 28.990 28.990 28.527 0.463 RESID 99 (Q): H 8.174 8.174 8.131 0.043 RESID 100 (T): N 117.080 117.080 116.247 0.833 RESID 100 (T): HA 4.784 4.784 4.432 0.352 RESID 100 (T): C 174.540 174.540 173.542 0.998 RESID 100 (T): CA 59.870 59.870 60.144 -0.274 RESID 100 (T): CB 71.920 71.920 70.455 1.465 RESID 100 (T): H 8.241 8.241 8.128 0.113 RESID 101 (L): N 120.720 120.720 124.395 -3.675 RESID 101 (L): HA 4.639 4.639 5.092 -0.453 RESID 101 (L): C 177.930 177.930 174.920 3.010 RESID 101 (L): CA 54.660 54.660 54.063 0.597 RESID 101 (L): CB 44.480 44.480 44.526 -0.046 RESID 101 (L): H 8.809 8.809 9.122 -0.313 RESID 102 (R): N 124.040 124.040 126.568 -2.528 RESID 102 (R): HA 4.971 4.971 4.665 0.306 RESID 102 (R): C 174.500 174.500 174.087 0.413 RESID 102 (R): CA 54.710 54.710 54.328 0.382 RESID 102 (R): CB 32.000 32.000 32.273 -0.273 RESID 102 (R): H 8.327 8.327 9.283 -0.956 RESID 103 (L): N 125.780 125.780 126.406 -0.626 RESID 103 (L): HA 5.370 5.370 4.884 0.486 RESID 103 (L): C 174.660 174.660 175.662 -1.002 RESID 103 (L): CA 54.660 54.660 53.991 0.669 RESID 103 (L): CB 44.780 44.780 43.222 1.558 RESID 103 (L): H 8.825 8.825 8.553 0.272 RESID 104 (E): N 119.100 119.100 121.390 -2.290 RESID 104 (E): HA 4.509 4.509 4.316 0.193 RESID 104 (E): C 175.110 175.110 174.527 0.583 RESID 104 (E): CA 53.440 53.440 53.032 0.408 RESID 104 (E): CB 34.020 34.020 33.535 0.485 RESID 104 (E): H 8.348 8.348 7.970 0.378 RESID 105 (F): N 121.070 121.070 121.480 -0.410 RESID 105 (F): HA 4.611 4.611 4.409 0.202 RESID 105 (F): C 177.060 177.060 176.535 0.525 RESID 105 (F): CA 61.190 61.190 59.320 1.870 RESID 105 (F): CB 39.180 39.180 39.757 -0.577 RESID 105 (F): H 9.227 9.227 8.595 0.632 RESID 106 (A): N 124.890 124.890 127.140 -2.250 RESID 106 (A): HA 4.425 4.425 4.785 -0.360 RESID 106 (A): C 175.860 175.860 176.562 -0.702 RESID 106 (A): CA 51.280 51.280 51.856 -0.576 RESID 106 (A): CB 19.750 19.750 20.317 -0.567 RESID 106 (A): H 9.567 9.567 8.599 0.968 RESID 107 (K): N 117.510 117.510 119.803 -2.293 RESID 107 (K): HA 4.172 4.172 4.283 -0.111 RESID 107 (K): C 176.060 176.060 175.456 0.604 RESID 107 (K): CA 57.150 57.150 56.996 0.154 RESID 107 (K): CB 32.500 32.500 32.575 -0.075 RESID 107 (K): H 8.581 8.581 8.610 -0.029 RESID 108 (A): N 118.700 118.700 121.722 -3.022 RESID 108 (A): HA 4.374 4.374 4.523 -0.149 RESID 108 (A): C 176.650 176.650 175.916 0.734 RESID 108 (A): CA 50.870 50.870 51.372 -0.502 RESID 108 (A): CB 21.520 21.520 21.139 0.381 RESID 108 (A): H 7.731 7.731 7.512 0.219 RESID 109 (N): N 116.530 116.530 120.795 -4.265 RESID 109 (N): HA 4.973 4.973 4.800 0.173 RESID 109 (N): C 175.940 175.940 174.693 1.247 RESID 109 (N): CA 53.130 53.130 53.085 0.045 RESID 109 (N): CB 38.670 38.670 38.623 0.047 RESID 109 (N): H 8.936 8.936 8.519 0.417 RESID 110 (T): N 116.260 116.260 118.187 -1.927 RESID 110 (T): HA 4.153 4.153 4.364 -0.211 RESID 110 (T): C 173.240 173.240 174.017 -0.777 RESID 110 (T): CA 61.990 61.990 61.105 0.885 RESID 110 (T): CB 69.830 69.830 69.773 0.057 RESID 110 (T): H 7.437 7.437 8.517 -1.080 RESID 111 (K): N 124.500 124.500 126.467 -1.967 RESID 111 (K): HA 4.247 4.247 4.598 -0.351 RESID 111 (K): C 176.140 176.140 175.673 0.467 RESID 111 (K): CA 55.930 55.930 55.586 0.344 RESID 111 (K): CB 32.700 32.700 32.188 0.512 RESID 111 (K): H 8.248 8.248 8.538 -0.290 RESID 112 (M): N 122.000 122.000 121.003 0.997 RESID 112 (M): HA 4.408 4.408 4.422 -0.014 RESID 112 (M): C 175.550 175.550 175.830 -0.280 RESID 112 (M): CA 54.780 54.780 55.437 -0.657 RESID 112 (M): CB 33.280 33.280 32.893 0.387 RESID 112 (M): H 8.290 8.290 8.790 -0.500 RESID 113 (A): N 125.150 125.150 122.305 2.845 RESID 113 (A): HA 4.256 4.256 4.474 -0.218 RESID 113 (A): C 177.580 177.580 176.429 1.151 RESID 113 (A): CA 52.470 52.470 51.637 0.833 RESID 113 (A): CB 19.140 19.140 19.521 -0.381 RESID 113 (A): H 8.213 8.213 7.753 0.460 RESID 114 (K): N 120.740 120.740 125.752 -5.012 RESID 114 (K): HA 4.256 4.256 4.432 -0.176 RESID 114 (K): C 176.790 176.790 176.022 0.768 RESID 114 (K): CA 56.340 56.340 55.846 0.494 RESID 114 (K): CB 32.870 32.870 32.384 0.486 RESID 114 (K): H 8.261 8.261 8.592 -0.331 RESID 115 (S): N 116.780 116.780 123.439 -6.659 RESID 115 (S): HA 4.393 4.393 4.540 -0.147 RESID 115 (S): C 174.710 174.710 173.862 0.848 RESID 115 (S): CA 58.410 58.410 57.838 0.572 RESID 115 (S): CB 63.870 63.870 62.596 1.274 RESID 115 (S): H 8.268 8.268 8.641 -0.373 RESID 116 (K): N 123.210 123.210 124.967 -1.757 RESID 116 (K): HA 4.291 4.291 4.416 -0.125 RESID 116 (K): C 176.400 176.400 176.533 -0.133 RESID 116 (K): CA 56.330 56.330 55.633 0.697 RESID 116 (K): CB 32.710 32.710 32.981 -0.271 RESID 116 (K): H 8.346 8.346 7.691 0.655 RESID 117 (L): N 122.470 122.470 123.095 -0.625 RESID 117 (L): HA 4.276 4.276 4.533 -0.257 RESID 117 (L): C 177.080 177.080 177.412 -0.332 RESID 117 (L): CA 55.050 55.050 55.280 -0.230 RESID 117 (L): CB 42.210 42.210 42.154 0.056 RESID 117 (L): H 8.093 8.093 8.336 -0.243 N HA C CA CB H RESID 28 (E): 0.873 -0.261 1.018 0.209 -0.582 0.276 RESID 29 (E): -0.487 -0.124 1.101 0.724 0.378 0.022 RESID 30 (V): 2.182 -0.270 -0.780 2.283 0.667 0.279 RESID 31 (R): -0.082 -0.072 -3.459 -1.335 -2.155 -0.095 RESID 32 (T): -3.380 -0.208 0.059 -1.488 0.356 -0.988 RESID 33 (L): 1.588 -0.349 0.606 -0.593 -0.850 0.453 RESID 34 (F): 3.895 -0.246 0.442 0.943 1.595 0.260 RESID 35 (V): -0.688 0.363 -1.942 -1.373 2.104 0.090 RESID 36 (S): -1.976 -0.018 -1.713 0.506 -0.847 -0.027 RESID 37 (G): 0.160 ----- 0.235 0.388 ----- 0.016 RESID 38 (L): -3.743 -0.155 ----- -0.629 ----- -0.340 RESID 39 (P): ----- 0.275 -0.285 -0.166 -0.225 ----- RESID 40 (V): -4.160 -0.154 0.143 1.309 0.153 -0.436 RESID 41 (D): -0.823 0.033 -0.007 -1.074 -1.777 -0.011 RESID 42 (I): 1.798 -0.464 -2.482 -0.372 0.561 -0.560 RESID 43 (K): 0.565 0.144 ----- 0.913 ----- -0.562 RESID 44 (P): ----- -0.294 2.068 1.357 -0.043 ----- RESID 45 (R): -1.875 0.054 -2.019 -0.472 1.250 0.124 RESID 46 (E): -1.162 -0.120 -0.339 1.049 1.337 0.537 RESID 47 (L): -4.352 0.239 -0.553 -0.400 -0.072 -0.526 RESID 48 (Y): -0.803 0.145 -1.126 -1.333 -1.888 -0.909 RESID 49 (L): 0.190 -0.566 -0.426 0.328 1.482 0.024 RESID 50 (L): -3.402 -0.225 -1.266 -0.361 0.575 -0.603 RESID 51 (F): -3.366 0.104 -1.597 0.480 1.924 -0.403 RESID 52 (R): 0.858 -0.362 ----- -0.857 ----- 0.503 RESID 53 (P): ----- -0.040 0.159 0.403 -0.440 ----- RESID 54 (F): -3.180 -0.415 0.565 2.241 0.045 0.528 RESID 55 (K): 0.661 -0.238 0.931 1.509 1.432 0.481 RESID 56 (G): 2.511 ----- 1.047 0.091 ----- 0.629 RESID 57 (Y): -1.479 -0.133 0.078 0.507 0.567 0.091 RESID 58 (E): 0.365 0.022 -0.017 -0.895 0.354 -0.248 RESID 59 (G): -2.198 ----- -1.582 0.535 ----- -0.856 RESID 60 (S): -4.769 0.230 -0.751 0.050 -0.088 0.097 RESID 61 (L): -4.264 -0.057 -0.559 0.273 0.277 0.113 RESID 62 (I): -2.207 -0.079 -0.296 0.228 1.156 0.198 RESID 63 (K): -0.926 0.028 -0.273 -0.012 0.734 0.105 RESID 64 (L): -2.766 0.379 1.548 -1.653 0.583 -0.173 RESID 65 (T): -5.257 -0.048 0.785 0.521 -0.539 0.681 RESID 66 (A): 2.970 -0.013 -0.973 -0.746 -0.961 0.415 RESID 67 (R): -3.243 -0.328 0.850 0.501 -1.243 0.368 RESID 68 (Q): 2.222 0.008 ----- 0.589 ----- 0.204 RESID 69 (P): ----- 0.224 -1.224 -0.000 0.889 ----- RESID 70 (V): -2.807 -0.213 -0.817 0.317 1.836 0.198 RESID 71 (G): -3.604 ----- -1.649 0.265 ----- -0.014 RESID 72 (F): -6.481 0.587 0.055 -1.193 2.779 -0.297 RESID 73 (V): -3.541 -0.090 -1.717 -0.857 0.978 -0.269 RESID 74 (I): 1.804 -0.256 -0.230 1.841 -6.862 0.027 RESID 75 (F): -2.562 -0.013 0.024 -0.851 2.402 -1.142 RESID 76 (D): -0.963 -0.164 0.307 -0.777 -1.218 0.612 RESID 77 (S): 0.329 -0.123 -1.471 -0.124 -0.525 -0.160 RESID 78 (R): 2.152 -0.476 0.023 0.970 0.561 0.304 RESID 79 (A): -1.402 -0.325 1.280 0.902 0.299 0.039 RESID 80 (G): 0.092 ----- 0.169 0.548 ----- -0.089 RESID 81 (A): 0.053 -0.393 -0.378 -0.295 -0.494 -0.556 RESID 82 (E): 0.677 -0.073 -0.775 0.654 1.026 0.166 RESID 83 (A): -2.012 -0.076 1.390 0.308 0.130 0.037 RESID 84 (A): -1.007 -1.159 -1.323 -0.469 0.382 -0.549 RESID 85 (K): -0.116 -0.208 -0.775 0.373 0.384 -0.015 RESID 86 (N): -4.664 0.024 0.533 -0.833 -0.098 0.138 RESID 87 (A): -0.566 0.070 0.793 0.462 0.358 -0.091 RESID 88 (L): -2.852 0.020 0.031 -0.144 1.897 -0.527 RESID 89 (N): 0.608 -0.377 1.414 2.383 0.013 -0.345 RESID 90 (G): 0.016 ----- 0.863 1.009 ----- -0.380 RESID 91 (I): -6.120 0.240 1.409 0.573 -0.382 0.279 RESID 92 (R): -7.423 0.215 -0.323 -0.338 0.164 -0.317 RESID 93 (F): 0.498 -0.196 -3.921 0.774 0.527 -0.475 RESID 94 (D): -6.492 -0.022 ----- -2.905 ----- -0.042 RESID 95 (P): ----- -0.441 -0.163 -1.448 -0.373 ----- RESID 96 (E): -2.718 0.062 -1.187 -0.563 0.306 -0.328 RESID 97 (N): 1.646 0.334 ----- -0.876 ----- 0.489 RESID 98 (P): ----- -0.096 0.482 -0.608 0.060 ----- RESID 99 (Q): -0.881 -0.021 1.542 1.251 0.463 0.043 RESID 100 (T): 0.833 0.352 0.998 -0.274 1.465 0.113 RESID 101 (L): -3.675 -0.453 3.010 0.597 -0.046 -0.313 RESID 102 (R): -2.528 0.306 0.413 0.382 -0.273 -0.956 RESID 103 (L): -0.626 0.486 -1.002 0.669 1.558 0.272 RESID 104 (E): -2.290 0.193 0.583 0.408 0.485 0.378 RESID 105 (F): -0.410 0.202 0.525 1.870 -0.577 0.632 RESID 106 (A): -2.250 -0.360 -0.702 -0.576 -0.567 0.968 RESID 107 (K): -2.293 -0.111 0.604 0.154 -0.075 -0.029 RESID 108 (A): -3.022 -0.149 0.734 -0.502 0.381 0.219 RESID 109 (N): -4.265 0.173 1.247 0.045 0.047 0.417 RESID 110 (T): -1.927 -0.211 -0.777 0.885 0.057 -1.080 RESID 111 (K): -1.967 -0.351 0.467 0.344 0.512 -0.290 RESID 112 (M): 0.997 -0.014 -0.280 -0.657 0.387 -0.500 RESID 113 (A): 2.845 -0.218 1.151 0.833 -0.381 0.460 RESID 114 (K): -5.012 -0.176 0.768 0.494 0.486 -0.331 RESID 115 (S): -6.659 -0.147 0.848 0.572 1.274 -0.373 RESID 116 (K): -1.757 -0.125 -0.133 0.697 -0.271 0.655 RESID 117 (L): -0.625 -0.257 -0.332 -0.230 0.056 -0.243 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 84 Average Difference: 1.461 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 97 Average Difference: 0.065 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 85 Average Difference: 0.095 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 91 Average Difference: -0.108 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 79 Average Difference: -0.183 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 84 Average Difference: 0.042 +/- 0.442 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.248 0.118 RESID 27 (E): C 176.230 176.230 176.979 -0.749 RESID 27 (E): CA 56.240 56.240 57.087 -0.847 RESID 27 (E): CB 30.720 30.720 29.958 0.762 RESID 28 (E): N 122.500 122.500 120.284 2.216 RESID 28 (E): HA 4.262 4.262 4.456 -0.194 RESID 28 (E): C 175.860 175.860 175.268 0.592 RESID 28 (E): CA 56.360 56.360 55.610 0.750 RESID 28 (E): CB 30.510 30.510 31.636 -1.126 RESID 28 (E): H 8.521 8.521 8.064 0.457 RESID 29 (E): N 123.290 123.290 122.140 1.150 RESID 29 (E): HA 4.231 4.231 4.156 0.075 RESID 29 (E): C 176.740 176.740 175.968 0.772 RESID 29 (E): CA 56.360 56.360 56.472 -0.112 RESID 29 (E): CB 30.840 30.840 29.157 1.683 RESID 29 (E): H 8.521 8.521 8.642 -0.121 RESID 30 (V): N 125.640 125.640 125.421 0.219 RESID 30 (V): HA 3.807 3.807 3.963 -0.156 RESID 30 (V): C 175.110 175.110 175.474 -0.364 RESID 30 (V): CA 65.080 65.080 62.941 2.139 RESID 30 (V): CB 31.330 31.330 31.270 0.060 RESID 30 (V): H 8.715 8.715 8.298 0.417 RESID 31 (R): N 124.730 124.730 124.007 0.723 RESID 31 (R): HA 4.674 4.674 4.838 -0.164 RESID 31 (R): C 172.600 172.600 175.615 -3.015 RESID 31 (R): CA 54.580 54.580 54.983 -0.404 RESID 31 (R): CB 29.750 29.750 31.643 -1.893 RESID 31 (R): H 9.378 9.378 8.726 0.652 RESID 32 (T): N 115.380 115.380 118.748 -3.368 RESID 32 (T): HA 5.471 5.471 5.604 -0.133 RESID 32 (T): C 173.810 173.810 173.287 0.523 RESID 32 (T): CA 61.250 61.250 62.449 -1.199 RESID 32 (T): CB 71.360 71.360 71.450 -0.090 RESID 32 (T): H 7.144 7.144 7.966 -0.822 RESID 33 (L): N 124.600 124.600 127.088 -2.488 RESID 33 (L): HA 4.927 4.927 5.293 -0.366 RESID 33 (L): C 174.960 174.960 175.400 -0.440 RESID 33 (L): CA 52.890 52.890 53.771 -0.881 RESID 33 (L): CB 44.910 44.910 44.846 0.064 RESID 33 (L): H 9.701 9.701 9.414 0.287 RESID 34 (F): N 122.600 122.600 121.388 1.212 RESID 34 (F): HA 5.089 5.089 5.055 0.034 RESID 34 (F): C 174.530 174.530 173.948 0.582 RESID 34 (F): CA 55.740 55.740 55.114 0.626 RESID 34 (F): CB 41.410 41.410 39.611 1.799 RESID 34 (F): H 9.411 9.411 9.239 0.172 RESID 35 (V): N 127.050 127.050 127.673 -0.623 RESID 35 (V): HA 4.726 4.726 4.745 -0.019 RESID 35 (V): C 173.520 173.520 175.766 -2.246 RESID 35 (V): CA 60.650 60.650 61.347 -0.697 RESID 35 (V): CB 34.170 34.170 31.867 2.303 RESID 35 (V): H 8.878 8.878 8.627 0.251 RESID 36 (S): N 120.260 120.260 122.342 -2.082 RESID 36 (S): HA 4.876 4.876 4.746 0.130 RESID 36 (S): C 173.170 173.170 174.805 -1.635 RESID 36 (S): CA 56.700 56.700 56.617 0.083 RESID 36 (S): CB 65.440 65.440 66.164 -0.724 RESID 36 (S): H 8.964 8.964 9.043 -0.079 RESID 37 (G): N 108.690 108.690 108.040 0.650 RESID 37 (G): C 174.150 174.150 173.348 0.802 RESID 37 (G): CA 45.530 45.530 45.399 0.131 RESID 37 (G): H 8.567 8.567 8.777 -0.210 RESID 38 (L): N 118.640 118.640 120.455 -1.815 RESID 38 (L): HA 3.901 3.901 4.068 -0.167 RESID 38 (L): CA 51.410 51.410 52.174 -0.764 RESID 38 (L): H 7.426 7.426 7.685 -0.259 RESID 39 (P): HA 4.550 4.550 4.365 0.185 RESID 39 (P): C 177.540 177.540 177.910 -0.370 RESID 39 (P): CA 62.130 62.130 62.417 -0.287 RESID 39 (P): CB 32.210 32.210 32.511 -0.302 RESID 40 (V): N 114.990 114.990 118.964 -3.974 RESID 40 (V): HA 3.684 3.684 3.809 -0.125 RESID 40 (V): C 175.650 175.650 175.640 0.010 RESID 40 (V): CA 64.460 64.460 64.429 0.031 RESID 40 (V): CB 31.730 31.730 31.923 -0.193 RESID 40 (V): H 8.311 8.311 8.549 -0.238 RESID 41 (D): N 117.410 117.410 117.708 -0.298 RESID 41 (D): HA 4.684 4.684 4.693 -0.009 RESID 41 (D): C 176.140 176.140 175.731 0.409 RESID 41 (D): CA 51.800 51.800 52.729 -0.929 RESID 41 (D): CB 39.680 39.680 40.761 -1.081 RESID 41 (D): H 7.809 7.809 7.904 -0.095 RESID 42 (I): N 119.180 119.180 121.759 -2.579 RESID 42 (I): HA 4.084 4.084 4.263 -0.179 RESID 42 (I): C 173.940 173.940 176.106 -2.166 RESID 42 (I): CA 60.770 60.770 61.264 -0.494 RESID 42 (I): CB 38.740 38.740 38.140 0.600 RESID 42 (I): H 7.098 7.098 7.719 -0.621 RESID 43 (K): N 126.520 126.520 131.670 -5.150 RESID 43 (K): HA 4.993 4.993 4.956 0.037 RESID 43 (K): CA 53.600 53.600 52.736 0.864 RESID 43 (K): H 8.963 8.963 9.595 -0.632 RESID 44 (P): HA 4.100 4.100 4.233 -0.133 RESID 44 (P): C 180.110 180.110 177.686 2.424 RESID 44 (P): CA 66.690 66.690 65.584 1.106 RESID 44 (P): CB 31.810 31.810 31.936 -0.126 RESID 45 (R): N 115.440 115.440 115.927 -0.487 RESID 45 (R): HA 4.243 4.243 4.312 -0.069 RESID 45 (R): C 176.200 176.200 177.826 -1.626 RESID 45 (R): CA 58.550 58.550 57.965 0.585 RESID 45 (R): CB 30.420 30.420 28.741 1.679 RESID 45 (R): H 8.922 8.922 8.591 0.331 RESID 46 (E): N 119.720 119.720 121.696 -1.976 RESID 46 (E): HA 4.038 4.038 4.172 -0.134 RESID 46 (E): C 178.820 178.820 179.064 -0.244 RESID 46 (E): CA 60.210 60.210 59.515 0.695 RESID 46 (E): CB 30.880 30.880 29.488 1.392 RESID 46 (E): H 8.340 8.340 8.268 0.072 RESID 47 (L): N 115.570 115.570 119.066 -3.496 RESID 47 (L): HA 4.373 4.373 4.120 0.253 RESID 47 (L): C 178.380 178.380 178.740 -0.360 RESID 47 (L): CA 57.520 57.520 57.549 -0.029 RESID 47 (L): CB 41.680 41.680 41.618 0.062 RESID 47 (L): H 7.196 7.196 7.794 -0.598 RESID 48 (Y): N 119.670 119.670 120.926 -1.256 RESID 48 (Y): HA 4.209 4.209 4.007 0.202 RESID 48 (Y): C 176.380 176.380 177.392 -1.012 RESID 48 (Y): CA 60.630 60.630 61.989 -1.359 RESID 48 (Y): CB 36.630 36.630 38.542 -1.912 RESID 48 (Y): H 6.816 6.816 7.466 -0.650 RESID 49 (L): N 118.190 118.190 117.749 0.441 RESID 49 (L): HA 3.202 3.202 3.911 -0.709 RESID 49 (L): C 179.030 179.030 178.863 0.167 RESID 49 (L): CA 57.740 57.740 57.404 0.336 RESID 49 (L): CB 43.230 43.230 41.846 1.384 RESID 49 (L): H 8.129 8.129 8.081 0.048 RESID 50 (L): N 117.130 117.130 119.629 -2.499 RESID 50 (L): HA 3.710 3.710 3.956 -0.246 RESID 50 (L): C 176.420 176.420 177.691 -1.271 RESID 50 (L): CA 57.290 57.290 57.712 -0.422 RESID 50 (L): CB 42.640 42.640 42.273 0.367 RESID 50 (L): H 7.543 7.543 8.021 -0.478 RESID 51 (F): N 110.420 110.420 114.250 -3.830 RESID 51 (F): HA 4.660 4.660 4.595 0.065 RESID 51 (F): C 175.110 175.110 177.562 -2.452 RESID 51 (F): CA 59.640 59.640 58.473 1.167 RESID 51 (F): CB 40.250 40.250 38.541 1.709 RESID 51 (F): H 7.439 7.439 8.002 -0.563 RESID 52 (R): N 120.680 120.680 122.150 -1.470 RESID 52 (R): HA 3.743 3.743 4.080 -0.337 RESID 52 (R): CA 59.920 59.920 60.400 -0.480 RESID 52 (R): H 7.865 7.865 7.481 0.384 RESID 53 (P): HA 4.202 4.202 4.322 -0.120 RESID 53 (P): C 176.600 176.600 176.412 0.188 RESID 53 (P): CA 64.540 64.540 63.548 0.992 RESID 53 (P): CB 30.960 30.960 31.588 -0.628 RESID 54 (F): N 117.470 117.470 121.038 -3.568 RESID 54 (F): HA 4.256 4.256 4.707 -0.451 RESID 54 (F): C 175.500 175.500 174.878 0.622 RESID 54 (F): CA 59.200 59.200 56.479 2.721 RESID 54 (F): CB 38.680 38.680 38.584 0.096 RESID 54 (F): H 7.943 7.943 7.682 0.261 RESID 55 (K): N 126.460 126.460 125.761 0.699 RESID 55 (K): HA 4.153 4.153 4.297 -0.144 RESID 55 (K): C 177.900 177.900 176.972 0.928 RESID 55 (K): CA 58.040 58.040 57.723 0.317 RESID 55 (K): CB 32.530 32.530 31.735 0.795 RESID 55 (K): H 8.571 8.571 8.285 0.286 RESID 56 (G): N 112.780 112.780 111.114 1.666 RESID 56 (G): C 174.830 174.830 174.002 0.828 RESID 56 (G): CA 45.150 45.150 45.069 0.081 RESID 56 (G): H 9.045 9.045 8.439 0.606 RESID 57 (Y): N 121.700 121.700 123.686 -1.986 RESID 57 (Y): HA 3.076 3.076 3.720 -0.644 RESID 57 (Y): C 175.260 175.260 175.013 0.247 RESID 57 (Y): CA 59.650 59.650 60.020 -0.369 RESID 57 (Y): CB 38.190 38.190 38.311 -0.121 RESID 57 (Y): H 7.560 7.560 7.994 -0.434 RESID 58 (E): N 128.500 128.500 127.696 0.804 RESID 58 (E): HA 4.268 4.268 4.264 0.004 RESID 58 (E): C 175.700 175.700 175.519 0.181 RESID 58 (E): CA 56.340 56.340 56.693 -0.353 RESID 58 (E): CB 31.730 31.730 31.875 -0.145 RESID 58 (E): H 8.356 8.356 8.513 -0.157 RESID 59 (G): N 104.920 104.920 106.263 -1.343 RESID 59 (G): C 170.310 170.310 171.970 -1.660 RESID 59 (G): CA 45.530 45.530 44.891 0.639 RESID 59 (G): H 6.411 6.411 7.098 -0.687 RESID 60 (S): N 110.020 110.020 114.906 -4.886 RESID 60 (S): HA 5.468 5.468 5.364 0.104 RESID 60 (S): C 172.470 172.470 173.735 -1.265 RESID 60 (S): CA 57.170 57.170 57.274 -0.104 RESID 60 (S): CB 66.610 66.610 66.365 0.245 RESID 60 (S): H 8.280 8.280 8.316 -0.036 RESID 61 (L): N 118.490 118.490 125.038 -6.548 RESID 61 (L): HA 4.743 4.743 4.797 -0.054 RESID 61 (L): C 174.600 174.600 175.764 -1.164 RESID 61 (L): CA 54.680 54.680 53.883 0.797 RESID 61 (L): CB 45.380 45.380 45.078 0.302 RESID 61 (L): H 8.953 8.953 9.057 -0.104 RESID 62 (I): N 120.760 120.760 122.145 -1.385 RESID 62 (I): HA 4.917 4.917 4.951 -0.034 RESID 62 (I): C 175.600 175.600 175.943 -0.343 RESID 62 (I): CA 59.490 59.490 58.918 0.572 RESID 62 (I): CB 39.920 39.920 38.738 1.182 RESID 62 (I): H 8.639 8.639 8.514 0.125 RESID 63 (K): N 127.240 127.240 126.833 0.407 RESID 63 (K): HA 4.702 4.702 4.674 0.028 RESID 63 (K): C 174.700 174.700 174.898 -0.198 RESID 63 (K): CA 54.550 54.550 54.917 -0.367 RESID 63 (K): CB 35.490 35.490 35.901 -0.411 RESID 63 (K): H 9.145 9.145 9.099 0.046 RESID 64 (L): N 124.700 124.700 127.942 -3.242 RESID 64 (L): HA 4.702 4.702 4.419 0.283 RESID 64 (L): C 177.470 177.470 177.151 0.319 RESID 64 (L): CA 54.590 54.590 54.935 -0.345 RESID 64 (L): CB 42.420 42.420 40.094 2.326 RESID 64 (L): H 8.648 8.648 8.794 -0.146 RESID 65 (T): N 116.860 116.860 120.131 -3.271 RESID 65 (T): HA 4.521 4.521 4.537 -0.016 RESID 65 (T): C 174.160 174.160 175.420 -1.260 RESID 65 (T): CA 60.990 60.990 61.006 -0.016 RESID 65 (T): CB 70.630 70.630 70.627 0.003 RESID 65 (T): H 8.330 8.330 8.369 -0.039 RESID 66 (A): N 127.310 127.310 125.799 1.511 RESID 66 (A): HA 4.170 4.170 4.090 0.080 RESID 66 (A): C 177.060 177.060 178.319 -1.259 RESID 66 (A): CA 53.590 53.590 54.658 -1.068 RESID 66 (A): CB 18.060 18.060 18.206 -0.146 RESID 66 (A): H 8.834 8.834 8.722 0.112 RESID 67 (R): N 113.660 113.660 115.251 -1.591 RESID 67 (R): HA 4.064 4.064 4.482 -0.418 RESID 67 (R): C 175.400 175.400 175.626 -0.226 RESID 67 (R): CA 57.310 57.310 56.100 1.210 RESID 67 (R): CB 29.770 29.770 31.085 -1.315 RESID 67 (R): H 8.335 8.335 8.318 0.017 RESID 68 (Q): N 118.790 118.790 115.788 3.002 RESID 68 (Q): HA 4.815 4.815 4.671 0.144 RESID 68 (Q): CA 53.280 53.280 53.276 0.004 RESID 68 (Q): H 7.832 7.832 7.365 0.467 RESID 69 (P): HA 4.846 4.846 4.903 -0.057 RESID 69 (P): C 175.480 175.480 176.781 -1.301 RESID 69 (P): CA 62.900 62.900 62.798 0.102 RESID 69 (P): CB 32.450 32.450 31.583 0.867 RESID 70 (V): N 117.700 117.700 118.875 -1.175 RESID 70 (V): HA 4.542 4.542 4.613 -0.071 RESID 70 (V): C 174.470 174.470 174.952 -0.482 RESID 70 (V): CA 60.040 60.040 59.597 0.443 RESID 70 (V): CB 34.920 34.920 33.536 1.383 RESID 70 (V): H 8.722 8.722 8.856 -0.134 RESID 71 (G): N 107.930 107.930 107.938 -0.008 RESID 71 (G): C 171.000 171.000 172.721 -1.721 RESID 71 (G): CA 43.990 43.990 44.038 -0.049 RESID 71 (G): H 8.716 8.716 8.439 0.277 RESID 72 (F): N 119.400 119.400 125.934 -6.534 RESID 72 (F): HA 5.635 5.635 5.284 0.351 RESID 72 (F): C 175.350 175.350 175.604 -0.254 RESID 72 (F): CA 56.830 56.830 57.653 -0.823 RESID 72 (F): CB 42.110 42.110 39.685 2.425 RESID 72 (F): H 8.934 8.934 9.340 -0.406 RESID 73 (V): N 122.000 122.000 125.213 -3.213 RESID 73 (V): HA 4.563 4.563 4.530 0.033 RESID 73 (V): C 172.930 172.930 174.679 -1.749 RESID 73 (V): CA 60.760 60.760 61.220 -0.460 RESID 73 (V): CB 34.570 34.570 33.126 1.444 RESID 73 (V): H 8.934 8.934 9.234 -0.300 RESID 74 (I): N 128.000 128.000 127.037 0.963 RESID 74 (I): HA 4.867 4.867 5.291 -0.424 RESID 74 (I): C 173.700 173.700 173.896 -0.196 RESID 74 (I): CA 60.880 60.880 58.905 1.975 RESID 74 (I): CB 33.400 33.400 40.327 -6.927 RESID 74 (I): H 8.702 8.702 8.667 0.035 RESID 75 (F): N 125.200 125.200 127.702 -2.502 RESID 75 (F): HA 5.147 5.147 5.106 0.041 RESID 75 (F): C 175.880 175.880 175.630 0.250 RESID 75 (F): CA 56.220 56.220 56.972 -0.752 RESID 75 (F): CB 44.680 44.680 42.239 2.442 RESID 75 (F): H 8.200 8.200 9.335 -1.135 RESID 76 (D): N 119.150 119.150 120.183 -1.033 RESID 76 (D): HA 4.277 4.277 4.613 -0.336 RESID 76 (D): C 176.020 176.020 175.675 0.345 RESID 76 (D): CA 55.580 55.580 55.949 -0.369 RESID 76 (D): CB 40.520 40.520 41.872 -1.352 RESID 76 (D): H 9.400 9.400 8.974 0.426 RESID 77 (S): N 111.280 111.280 112.304 -1.024 RESID 77 (S): HA 4.683 4.683 4.798 -0.115 RESID 77 (S): C 173.670 173.670 174.958 -1.288 RESID 77 (S): CA 56.620 56.620 56.951 -0.331 RESID 77 (S): CB 66.470 66.470 66.007 0.463 RESID 77 (S): H 7.804 7.804 8.062 -0.258 RESID 78 (R): N 125.240 125.240 124.256 0.984 RESID 78 (R): HA 4.030 4.030 4.603 -0.573 RESID 78 (R): C 177.710 177.710 177.408 0.302 RESID 78 (R): CA 59.870 59.870 58.702 1.168 RESID 78 (R): CB 29.800 29.800 29.723 0.077 RESID 78 (R): H 9.348 9.348 8.871 0.477 RESID 79 (A): N 120.700 120.700 122.242 -1.542 RESID 79 (A): HA 4.200 4.200 4.616 -0.416 RESID 79 (A): C 181.360 181.360 179.809 1.551 RESID 79 (A): CA 55.280 55.280 54.212 1.068 RESID 79 (A): CB 18.150 18.150 17.992 0.157 RESID 79 (A): H 8.660 8.660 8.552 0.108 RESID 80 (G): N 107.500 107.500 106.910 0.590 RESID 80 (G): C 175.710 175.710 175.527 0.183 RESID 80 (G): CA 46.790 46.790 45.989 0.802 RESID 80 (G): H 8.161 8.161 8.207 -0.046 RESID 81 (A): N 124.650 124.650 124.994 -0.344 RESID 81 (A): HA 2.576 2.576 3.280 -0.704 RESID 81 (A): C 178.570 178.570 179.280 -0.710 RESID 81 (A): CA 54.220 54.220 54.830 -0.610 RESID 81 (A): CB 18.180 18.180 18.454 -0.274 RESID 81 (A): H 7.298 7.298 7.891 -0.593 RESID 82 (E): N 118.890 118.890 117.847 1.043 RESID 82 (E): HA 3.731 3.731 3.854 -0.123 RESID 82 (E): C 177.800 177.800 178.556 -0.756 RESID 82 (E): CA 59.560 59.560 59.239 0.321 RESID 82 (E): CB 29.860 29.860 29.303 0.557 RESID 82 (E): H 8.930 8.930 8.454 0.476 RESID 83 (A): N 119.410 119.410 121.854 -2.444 RESID 83 (A): HA 4.117 4.117 4.153 -0.036 RESID 83 (A): C 180.810 180.810 179.579 1.231 RESID 83 (A): CA 54.890 54.890 54.526 0.364 RESID 83 (A): CB 18.150 18.150 18.146 0.004 RESID 83 (A): H 7.572 7.572 7.531 0.041 RESID 84 (A): N 120.280 120.280 121.089 -0.809 RESID 84 (A): HA 3.140 3.140 4.324 -1.184 RESID 84 (A): C 178.010 178.010 179.460 -1.450 RESID 84 (A): CA 54.730 54.730 55.239 -0.509 RESID 84 (A): CB 18.710 18.710 18.333 0.377 RESID 84 (A): H 6.950 6.950 7.987 -1.037 RESID 85 (K): N 118.040 118.040 117.483 0.557 RESID 85 (K): HA 3.588 3.588 3.846 -0.258 RESID 85 (K): C 177.700 177.700 178.634 -0.934 RESID 85 (K): CA 59.560 59.560 59.391 0.169 RESID 85 (K): CB 32.090 32.090 31.724 0.366 RESID 85 (K): H 8.042 8.042 8.153 -0.111 RESID 86 (N): N 114.630 114.630 117.783 -3.153 RESID 86 (N): HA 4.473 4.473 4.736 -0.263 RESID 86 (N): C 177.320 177.320 176.486 0.834 RESID 86 (N): CA 55.070 55.070 55.552 -0.482 RESID 86 (N): CB 37.990 37.990 38.511 -0.521 RESID 86 (N): H 8.087 8.087 8.003 0.084 RESID 87 (A): N 120.200 120.200 121.917 -1.717 RESID 87 (A): HA 4.307 4.307 4.235 0.072 RESID 87 (A): C 179.630 179.630 178.406 1.224 RESID 87 (A): CA 54.300 54.300 54.402 -0.102 RESID 87 (A): CB 20.180 20.180 19.698 0.482 RESID 87 (A): H 7.557 7.557 7.309 0.248 RESID 88 (L): N 114.210 114.210 116.602 -2.392 RESID 88 (L): HA 4.413 4.413 4.518 -0.105 RESID 88 (L): C 176.580 176.580 176.517 0.063 RESID 88 (L): CA 54.410 54.410 54.407 0.003 RESID 88 (L): CB 44.330 44.330 42.522 1.808 RESID 88 (L): H 7.561 7.561 7.902 -0.341 RESID 89 (N): N 117.970 117.970 117.995 -0.025 RESID 89 (N): HA 4.256 4.256 4.601 -0.345 RESID 89 (N): C 177.700 177.700 176.390 1.310 RESID 89 (N): CA 55.990 55.990 53.993 1.996 RESID 89 (N): CB 38.570 38.570 38.824 -0.254 RESID 89 (N): H 7.550 7.550 7.943 -0.393 RESID 90 (G): N 112.220 112.220 113.289 -1.069 RESID 90 (G): C 174.360 174.360 173.312 1.048 RESID 90 (G): CA 45.760 45.760 44.994 0.766 RESID 90 (G): H 8.734 8.734 9.027 -0.293 RESID 91 (I): N 115.840 115.840 121.121 -5.281 RESID 91 (I): HA 4.476 4.476 4.370 0.106 RESID 91 (I): C 175.940 175.940 174.470 1.470 RESID 91 (I): CA 60.520 60.520 58.917 1.603 RESID 91 (I): CB 39.020 39.020 40.357 -1.337 RESID 91 (I): H 7.518 7.518 7.211 0.307 RESID 92 (R): N 120.160 120.160 126.356 -6.196 RESID 92 (R): HA 4.477 4.477 4.239 0.238 RESID 92 (R): C 175.840 175.840 176.048 -0.208 RESID 92 (R): CA 56.660 56.660 57.380 -0.721 RESID 92 (R): CB 30.550 30.550 30.372 0.178 RESID 92 (R): H 8.461 8.461 8.695 -0.234 RESID 93 (F): N 126.780 126.780 125.709 1.071 RESID 93 (F): HA 4.057 4.057 4.327 -0.270 RESID 93 (F): C 171.620 171.620 175.406 -3.786 RESID 93 (F): CA 61.010 61.010 59.601 1.409 RESID 93 (F): CB 40.480 40.480 40.081 0.399 RESID 93 (F): H 8.443 8.443 9.035 -0.592 RESID 94 (D): N 110.650 110.650 117.740 -7.090 RESID 94 (D): HA 4.869 4.869 4.828 0.041 RESID 94 (D): CA 48.530 48.530 51.539 -3.009 RESID 94 (D): H 7.860 7.860 7.884 -0.024 RESID 95 (P): HA 3.847 3.847 4.307 -0.460 RESID 95 (P): C 177.650 177.650 177.648 0.002 RESID 95 (P): CA 63.290 63.290 64.417 -1.127 RESID 95 (P): CB 32.090 32.090 32.437 -0.347 RESID 96 (E): N 115.270 115.270 118.356 -3.086 RESID 96 (E): HA 4.225 4.225 4.139 0.086 RESID 96 (E): C 175.310 175.310 176.497 -1.187 RESID 96 (E): CA 56.170 56.170 57.122 -0.952 RESID 96 (E): CB 30.000 30.000 29.953 0.047 RESID 96 (E): H 7.944 7.944 8.290 -0.346 RESID 97 (N): N 121.610 121.610 119.216 2.394 RESID 97 (N): HA 5.202 5.202 4.942 0.260 RESID 97 (N): CA 49.860 49.860 50.537 -0.677 RESID 97 (N): H 8.190 8.190 7.746 0.444 RESID 98 (P): HA 4.169 4.169 4.347 -0.178 RESID 98 (P): C 176.940 176.940 176.173 0.767 RESID 98 (P): CA 63.290 63.290 63.699 -0.409 RESID 98 (P): CB 32.210 32.210 31.931 0.279 RESID 99 (Q): N 120.230 120.230 120.508 -0.278 RESID 99 (Q): HA 4.183 4.183 4.245 -0.062 RESID 99 (Q): C 176.660 176.660 175.218 1.442 RESID 99 (Q): CA 57.080 57.080 56.109 0.971 RESID 99 (Q): CB 28.990 28.990 29.144 -0.154 RESID 99 (Q): H 8.174 8.174 7.995 0.179 RESID 100 (T): N 117.080 117.080 115.616 1.464 RESID 100 (T): HA 4.784 4.784 4.443 0.341 RESID 100 (T): C 174.540 174.540 173.465 1.075 RESID 100 (T): CA 59.870 59.870 60.227 -0.357 RESID 100 (T): CB 71.920 71.920 70.597 1.323 RESID 100 (T): H 8.241 8.241 8.166 0.075 RESID 101 (L): N 120.720 120.720 125.041 -4.321 RESID 101 (L): HA 4.639 4.639 5.118 -0.479 RESID 101 (L): C 177.930 177.930 175.125 2.805 RESID 101 (L): CA 54.660 54.660 54.082 0.578 RESID 101 (L): CB 44.480 44.480 44.211 0.269 RESID 101 (L): H 8.809 8.809 8.952 -0.143 RESID 102 (R): N 124.040 124.040 126.485 -2.445 RESID 102 (R): HA 4.971 4.971 4.632 0.339 RESID 102 (R): C 174.500 174.500 174.054 0.446 RESID 102 (R): CA 54.710 54.710 54.131 0.579 RESID 102 (R): CB 32.000 32.000 32.416 -0.416 RESID 102 (R): H 8.327 8.327 9.059 -0.732 RESID 103 (L): N 125.780 125.780 125.651 0.129 RESID 103 (L): HA 5.370 5.370 4.837 0.533 RESID 103 (L): C 174.660 174.660 176.112 -1.452 RESID 103 (L): CA 54.660 54.660 53.862 0.798 RESID 103 (L): CB 44.780 44.780 43.256 1.524 RESID 103 (L): H 8.825 8.825 8.611 0.214 RESID 104 (E): N 119.100 119.100 122.426 -3.326 RESID 104 (E): HA 4.509 4.509 4.305 0.204 RESID 104 (E): C 175.110 175.110 175.051 0.059 RESID 104 (E): CA 53.440 53.440 53.129 0.311 RESID 104 (E): CB 34.020 34.020 33.797 0.223 RESID 104 (E): H 8.348 8.348 7.928 0.420 RESID 105 (F): N 121.070 121.070 120.581 0.489 RESID 105 (F): HA 4.611 4.611 4.745 -0.134 RESID 105 (F): C 177.060 177.060 176.802 0.258 RESID 105 (F): CA 61.190 61.190 59.101 2.089 RESID 105 (F): CB 39.180 39.180 39.646 -0.466 RESID 105 (F): H 9.227 9.227 8.536 0.691 RESID 106 (A): N 124.890 124.890 125.453 -0.563 RESID 106 (A): HA 4.425 4.425 4.721 -0.296 RESID 106 (A): C 175.860 175.860 177.288 -1.428 RESID 106 (A): CA 51.280 51.280 51.590 -0.310 RESID 106 (A): CB 19.750 19.750 20.140 -0.390 RESID 106 (A): H 9.567 9.567 8.798 0.769 RESID 107 (K): N 117.510 117.510 119.295 -1.785 RESID 107 (K): HA 4.172 4.172 4.313 -0.141 RESID 107 (K): C 176.060 176.060 175.670 0.390 RESID 107 (K): CA 57.150 57.150 57.200 -0.050 RESID 107 (K): CB 32.500 32.500 32.611 -0.111 RESID 107 (K): H 8.581 8.581 8.469 0.112 RESID 108 (A): N 118.700 118.700 120.183 -1.483 RESID 108 (A): HA 4.374 4.374 4.447 -0.073 RESID 108 (A): C 176.650 176.650 175.554 1.096 RESID 108 (A): CA 50.870 50.870 51.471 -0.601 RESID 108 (A): CB 21.520 21.520 20.881 0.639 RESID 108 (A): H 7.731 7.731 7.435 0.296 RESID 109 (N): N 116.530 116.530 121.147 -4.617 RESID 109 (N): HA 4.973 4.973 4.742 0.231 RESID 109 (N): C 175.940 175.940 174.853 1.087 RESID 109 (N): CA 53.130 53.130 53.361 -0.231 RESID 109 (N): CB 38.670 38.670 39.596 -0.926 RESID 109 (N): H 8.936 8.936 8.487 0.449 RESID 110 (T): N 116.260 116.260 117.336 -1.076 RESID 110 (T): HA 4.153 4.153 4.405 -0.252 RESID 110 (T): C 173.240 173.240 174.035 -0.795 RESID 110 (T): CA 61.990 61.990 61.448 0.542 RESID 110 (T): CB 69.830 69.830 69.762 0.068 RESID 110 (T): H 7.437 7.437 8.656 -1.219 RESID 111 (K): N 124.500 124.500 130.251 -5.751 RESID 111 (K): HA 4.247 4.247 4.479 -0.232 RESID 111 (K): C 176.140 176.140 175.982 0.158 RESID 111 (K): CA 55.930 55.930 55.486 0.444 RESID 111 (K): CB 32.700 32.700 31.397 1.303 RESID 111 (K): H 8.248 8.248 8.723 -0.475 RESID 112 (M): N 122.000 122.000 123.461 -1.461 RESID 112 (M): HA 4.408 4.408 4.224 0.183 RESID 112 (M): C 175.550 175.550 176.561 -1.011 RESID 112 (M): CA 54.780 54.780 57.150 -2.370 RESID 112 (M): CB 33.280 33.280 33.090 0.190 RESID 112 (M): H 8.290 8.290 7.998 0.292 RESID 113 (A): N 125.150 125.150 121.012 4.138 RESID 113 (A): HA 4.256 4.256 4.402 -0.146 RESID 113 (A): C 177.580 177.580 176.306 1.274 RESID 113 (A): CA 52.470 52.470 51.786 0.684 RESID 113 (A): CB 19.140 19.140 17.969 1.171 RESID 113 (A): H 8.213 8.213 8.019 0.194 RESID 114 (K): N 120.740 120.740 125.316 -4.576 RESID 114 (K): HA 4.256 4.256 4.402 -0.146 RESID 114 (K): C 176.790 176.790 175.066 1.724 RESID 114 (K): CA 56.340 56.340 56.541 -0.202 RESID 114 (K): CB 32.870 32.870 33.670 -0.800 RESID 114 (K): H 8.261 8.261 8.409 -0.148 RESID 115 (S): N 116.780 116.780 120.199 -3.419 RESID 115 (S): HA 4.393 4.393 4.731 -0.338 RESID 115 (S): C 174.710 174.710 173.782 0.928 RESID 115 (S): CA 58.410 58.410 57.933 0.477 RESID 115 (S): CB 63.870 63.870 63.724 0.146 RESID 115 (S): H 8.268 8.268 8.463 -0.195 RESID 116 (K): N 123.210 123.210 125.746 -2.536 RESID 116 (K): HA 4.291 4.291 4.472 -0.181 RESID 116 (K): C 176.400 176.400 176.436 -0.036 RESID 116 (K): CA 56.330 56.330 56.049 0.281 RESID 116 (K): CB 32.710 32.710 33.891 -1.181 RESID 116 (K): H 8.346 8.346 8.341 0.005 RESID 117 (L): N 122.470 122.470 125.676 -3.206 RESID 117 (L): HA 4.276 4.276 4.272 0.004 RESID 117 (L): C 177.080 177.080 177.316 -0.236 RESID 117 (L): CA 55.050 55.050 56.633 -1.583 RESID 117 (L): CB 42.210 42.210 42.567 -0.357 RESID 117 (L): H 8.093 8.093 8.506 -0.413 N HA C CA CB H RESID 28 (E): 2.216 -0.194 0.592 0.750 -1.126 0.457 RESID 29 (E): 1.150 0.075 0.772 -0.112 1.683 -0.121 RESID 30 (V): 0.219 -0.156 -0.364 2.139 0.060 0.417 RESID 31 (R): 0.723 -0.164 -3.015 -0.404 -1.893 0.652 RESID 32 (T): -3.368 -0.133 0.523 -1.199 -0.090 -0.822 RESID 33 (L): -2.488 -0.366 -0.440 -0.881 0.064 0.287 RESID 34 (F): 1.212 0.034 0.582 0.626 1.799 0.172 RESID 35 (V): -0.623 -0.019 -2.246 -0.697 2.303 0.251 RESID 36 (S): -2.082 0.130 -1.635 0.083 -0.724 -0.079 RESID 37 (G): 0.650 ----- 0.802 0.131 ----- -0.210 RESID 38 (L): -1.815 -0.167 ----- -0.764 ----- -0.259 RESID 39 (P): ----- 0.185 -0.370 -0.287 -0.302 ----- RESID 40 (V): -3.974 -0.125 0.010 0.031 -0.193 -0.238 RESID 41 (D): -0.298 -0.009 0.409 -0.929 -1.081 -0.095 RESID 42 (I): -2.579 -0.179 -2.166 -0.494 0.600 -0.621 RESID 43 (K): -5.150 0.037 ----- 0.864 ----- -0.632 RESID 44 (P): ----- -0.133 2.424 1.106 -0.126 ----- RESID 45 (R): -0.487 -0.069 -1.626 0.585 1.679 0.331 RESID 46 (E): -1.976 -0.134 -0.244 0.695 1.392 0.072 RESID 47 (L): -3.496 0.253 -0.360 -0.029 0.062 -0.598 RESID 48 (Y): -1.256 0.202 -1.012 -1.359 -1.912 -0.650 RESID 49 (L): 0.441 -0.709 0.167 0.336 1.384 0.048 RESID 50 (L): -2.499 -0.246 -1.271 -0.422 0.367 -0.478 RESID 51 (F): -3.830 0.065 -2.452 1.167 1.709 -0.563 RESID 52 (R): -1.470 -0.337 ----- -0.480 ----- 0.384 RESID 53 (P): ----- -0.120 0.188 0.992 -0.628 ----- RESID 54 (F): -3.568 -0.451 0.622 2.721 0.096 0.261 RESID 55 (K): 0.699 -0.144 0.928 0.317 0.795 0.286 RESID 56 (G): 1.666 ----- 0.828 0.081 ----- 0.606 RESID 57 (Y): -1.986 -0.644 0.247 -0.369 -0.121 -0.434 RESID 58 (E): 0.804 0.004 0.181 -0.353 -0.145 -0.157 RESID 59 (G): -1.343 ----- -1.660 0.639 ----- -0.687 RESID 60 (S): -4.886 0.104 -1.265 -0.104 0.245 -0.036 RESID 61 (L): -6.548 -0.054 -1.164 0.797 0.302 -0.104 RESID 62 (I): -1.385 -0.034 -0.343 0.572 1.182 0.125 RESID 63 (K): 0.407 0.028 -0.198 -0.367 -0.411 0.046 RESID 64 (L): -3.242 0.283 0.319 -0.345 2.326 -0.146 RESID 65 (T): -3.271 -0.016 -1.260 -0.016 0.003 -0.039 RESID 66 (A): 1.511 0.080 -1.259 -1.068 -0.146 0.112 RESID 67 (R): -1.591 -0.418 -0.226 1.210 -1.315 0.017 RESID 68 (Q): 3.002 0.144 ----- 0.004 ----- 0.467 RESID 69 (P): ----- -0.057 -1.301 0.102 0.867 ----- RESID 70 (V): -1.175 -0.071 -0.482 0.443 1.383 -0.134 RESID 71 (G): -0.008 ----- -1.721 -0.049 ----- 0.277 RESID 72 (F): -6.534 0.351 -0.254 -0.823 2.425 -0.406 RESID 73 (V): -3.213 0.033 -1.749 -0.460 1.444 -0.300 RESID 74 (I): 0.963 -0.424 -0.196 1.975 -6.927 0.035 RESID 75 (F): -2.502 0.041 0.250 -0.752 2.442 -1.135 RESID 76 (D): -1.033 -0.336 0.345 -0.369 -1.352 0.426 RESID 77 (S): -1.024 -0.115 -1.288 -0.331 0.463 -0.258 RESID 78 (R): 0.984 -0.573 0.302 1.168 0.077 0.477 RESID 79 (A): -1.542 -0.416 1.551 1.068 0.157 0.108 RESID 80 (G): 0.590 ----- 0.183 0.802 ----- -0.046 RESID 81 (A): -0.344 -0.704 -0.710 -0.610 -0.274 -0.593 RESID 82 (E): 1.043 -0.123 -0.756 0.321 0.557 0.476 RESID 83 (A): -2.444 -0.036 1.231 0.364 0.004 0.041 RESID 84 (A): -0.809 -1.184 -1.450 -0.509 0.377 -1.037 RESID 85 (K): 0.557 -0.258 -0.934 0.169 0.366 -0.111 RESID 86 (N): -3.153 -0.263 0.834 -0.482 -0.521 0.084 RESID 87 (A): -1.717 0.072 1.224 -0.102 0.482 0.248 RESID 88 (L): -2.392 -0.105 0.063 0.003 1.808 -0.341 RESID 89 (N): -0.025 -0.345 1.310 1.996 -0.254 -0.393 RESID 90 (G): -1.069 ----- 1.048 0.766 ----- -0.293 RESID 91 (I): -5.281 0.106 1.470 1.603 -1.337 0.307 RESID 92 (R): -6.196 0.238 -0.208 -0.721 0.178 -0.234 RESID 93 (F): 1.071 -0.270 -3.786 1.409 0.399 -0.592 RESID 94 (D): -7.090 0.041 ----- -3.009 ----- -0.024 RESID 95 (P): ----- -0.460 0.002 -1.127 -0.347 ----- RESID 96 (E): -3.086 0.086 -1.187 -0.952 0.047 -0.346 RESID 97 (N): 2.394 0.260 ----- -0.677 ----- 0.444 RESID 98 (P): ----- -0.178 0.767 -0.409 0.279 ----- RESID 99 (Q): -0.278 -0.062 1.442 0.971 -0.154 0.179 RESID 100 (T): 1.464 0.341 1.075 -0.357 1.323 0.075 RESID 101 (L): -4.321 -0.479 2.805 0.578 0.269 -0.143 RESID 102 (R): -2.445 0.339 0.446 0.579 -0.416 -0.732 RESID 103 (L): 0.129 0.533 -1.452 0.798 1.524 0.214 RESID 104 (E): -3.326 0.204 0.059 0.311 0.223 0.420 RESID 105 (F): 0.489 -0.134 0.258 2.089 -0.466 0.691 RESID 106 (A): -0.563 -0.296 -1.428 -0.310 -0.390 0.769 RESID 107 (K): -1.785 -0.141 0.390 -0.050 -0.111 0.112 RESID 108 (A): -1.483 -0.073 1.096 -0.601 0.639 0.296 RESID 109 (N): -4.617 0.231 1.087 -0.231 -0.926 0.449 RESID 110 (T): -1.076 -0.252 -0.795 0.542 0.068 -1.219 RESID 111 (K): -5.751 -0.232 0.158 0.444 1.303 -0.475 RESID 112 (M): -1.461 0.183 -1.011 -2.370 0.190 0.292 RESID 113 (A): 4.138 -0.146 1.274 0.684 1.171 0.194 RESID 114 (K): -4.576 -0.146 1.724 -0.202 -0.800 -0.148 RESID 115 (S): -3.419 -0.338 0.928 0.477 0.146 -0.195 RESID 116 (K): -2.536 -0.181 -0.036 0.281 -1.181 0.005 RESID 117 (L): -3.206 0.004 -0.236 -1.583 -0.357 -0.413 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 84 Average Difference: 1.526 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 97 Average Difference: 0.083 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 85 Average Difference: 0.158 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 91 Average Difference: -0.079 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 79 Average Difference: -0.170 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 84 Average Difference: 0.059 +/- 0.421 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.511 -0.145 RESID 27 (E): C 176.230 176.230 175.105 1.125 RESID 27 (E): CA 56.240 56.240 56.348 -0.108 RESID 27 (E): CB 30.720 30.720 30.596 0.124 RESID 28 (E): N 122.500 122.500 118.304 4.196 RESID 28 (E): HA 4.262 4.262 4.050 0.212 RESID 28 (E): C 175.860 175.860 175.775 0.085 RESID 28 (E): CA 56.360 56.360 56.977 -0.617 RESID 28 (E): CB 30.510 30.510 29.001 1.509 RESID 28 (E): H 8.521 8.521 8.239 0.282 RESID 29 (E): N 123.290 123.290 121.171 2.119 RESID 29 (E): HA 4.231 4.231 4.344 -0.113 RESID 29 (E): C 176.740 176.740 176.189 0.551 RESID 29 (E): CA 56.360 56.360 55.778 0.582 RESID 29 (E): CB 30.840 30.840 30.815 0.025 RESID 29 (E): H 8.521 8.521 8.273 0.248 RESID 30 (V): N 125.640 125.640 120.724 4.916 RESID 30 (V): HA 3.807 3.807 3.947 -0.140 RESID 30 (V): C 175.110 175.110 175.423 -0.313 RESID 30 (V): CA 65.080 65.080 63.368 1.712 RESID 30 (V): CB 31.330 31.330 31.710 -0.380 RESID 30 (V): H 8.715 8.715 8.281 0.434 RESID 31 (R): N 124.730 124.730 126.415 -1.685 RESID 31 (R): HA 4.674 4.674 4.594 0.080 RESID 31 (R): C 172.600 172.600 175.046 -2.446 RESID 31 (R): CA 54.580 54.580 56.400 -1.819 RESID 31 (R): CB 29.750 29.750 31.168 -1.418 RESID 31 (R): H 9.378 9.378 8.098 1.280 RESID 32 (T): N 115.380 115.380 115.194 0.186 RESID 32 (T): HA 5.471 5.471 5.543 -0.072 RESID 32 (T): C 173.810 173.810 173.108 0.702 RESID 32 (T): CA 61.250 61.250 61.737 -0.487 RESID 32 (T): CB 71.360 71.360 71.798 -0.438 RESID 32 (T): H 7.144 7.144 7.535 -0.391 RESID 33 (L): N 124.600 124.600 125.764 -1.164 RESID 33 (L): HA 4.927 4.927 5.143 -0.216 RESID 33 (L): C 174.960 174.960 175.460 -0.500 RESID 33 (L): CA 52.890 52.890 53.601 -0.711 RESID 33 (L): CB 44.910 44.910 45.318 -0.408 RESID 33 (L): H 9.701 9.701 9.424 0.277 RESID 34 (F): N 122.600 122.600 120.806 1.794 RESID 34 (F): HA 5.089 5.089 5.060 0.029 RESID 34 (F): C 174.530 174.530 174.023 0.507 RESID 34 (F): CA 55.740 55.740 55.352 0.388 RESID 34 (F): CB 41.410 41.410 39.376 2.034 RESID 34 (F): H 9.411 9.411 9.170 0.241 RESID 35 (V): N 127.050 127.050 127.725 -0.675 RESID 35 (V): HA 4.726 4.726 4.416 0.310 RESID 35 (V): C 173.520 173.520 175.558 -2.038 RESID 35 (V): CA 60.650 60.650 61.572 -0.922 RESID 35 (V): CB 34.170 34.170 31.882 2.288 RESID 35 (V): H 8.878 8.878 8.672 0.206 RESID 36 (S): N 120.260 120.260 120.918 -0.658 RESID 36 (S): HA 4.876 4.876 4.731 0.145 RESID 36 (S): C 173.170 173.170 174.506 -1.336 RESID 36 (S): CA 56.700 56.700 56.518 0.182 RESID 36 (S): CB 65.440 65.440 65.868 -0.428 RESID 36 (S): H 8.964 8.964 8.772 0.192 RESID 37 (G): N 108.690 108.690 108.261 0.429 RESID 37 (G): C 174.150 174.150 173.326 0.824 RESID 37 (G): CA 45.530 45.530 45.430 0.100 RESID 37 (G): H 8.567 8.567 8.980 -0.413 RESID 38 (L): N 118.640 118.640 120.799 -2.159 RESID 38 (L): HA 3.901 3.901 4.351 -0.451 RESID 38 (L): CA 51.410 51.410 51.194 0.216 RESID 38 (L): H 7.426 7.426 7.703 -0.277 RESID 39 (P): HA 4.550 4.550 4.332 0.218 RESID 39 (P): C 177.540 177.540 177.086 0.454 RESID 39 (P): CA 62.130 62.130 62.492 -0.362 RESID 39 (P): CB 32.210 32.210 32.525 -0.315 RESID 40 (V): N 114.990 114.990 119.402 -4.412 RESID 40 (V): HA 3.684 3.684 3.969 -0.285 RESID 40 (V): C 175.650 175.650 175.292 0.358 RESID 40 (V): CA 64.460 64.460 63.886 0.573 RESID 40 (V): CB 31.730 31.730 31.863 -0.133 RESID 40 (V): H 8.311 8.311 8.357 -0.046 RESID 41 (D): N 117.410 117.410 118.339 -0.929 RESID 41 (D): HA 4.684 4.684 4.650 0.034 RESID 41 (D): C 176.140 176.140 176.164 -0.024 RESID 41 (D): CA 51.800 51.800 52.806 -1.006 RESID 41 (D): CB 39.680 39.680 40.155 -0.475 RESID 41 (D): H 7.809 7.809 8.068 -0.259 RESID 42 (I): N 119.180 119.180 116.825 2.355 RESID 42 (I): HA 4.084 4.084 4.518 -0.434 RESID 42 (I): C 173.940 173.940 176.098 -2.158 RESID 42 (I): CA 60.770 60.770 61.659 -0.889 RESID 42 (I): CB 38.740 38.740 37.716 1.024 RESID 42 (I): H 7.098 7.098 7.392 -0.294 RESID 43 (K): N 126.520 126.520 127.793 -1.273 RESID 43 (K): HA 4.993 4.993 4.843 0.150 RESID 43 (K): CA 53.600 53.600 53.166 0.433 RESID 43 (K): H 8.963 8.963 8.883 0.080 RESID 44 (P): HA 4.100 4.100 4.290 -0.190 RESID 44 (P): C 180.110 180.110 177.989 2.121 RESID 44 (P): CA 66.690 66.690 65.433 1.257 RESID 44 (P): CB 31.810 31.810 32.160 -0.350 RESID 45 (R): N 115.440 115.440 117.299 -1.859 RESID 45 (R): HA 4.243 4.243 4.144 0.099 RESID 45 (R): C 176.200 176.200 178.286 -2.086 RESID 45 (R): CA 58.550 58.550 59.210 -0.660 RESID 45 (R): CB 30.420 30.420 29.215 1.205 RESID 45 (R): H 8.922 8.922 8.809 0.113 RESID 46 (E): N 119.720 119.720 120.718 -0.998 RESID 46 (E): HA 4.038 4.038 4.131 -0.093 RESID 46 (E): C 178.820 178.820 179.285 -0.465 RESID 46 (E): CA 60.210 60.210 59.129 1.081 RESID 46 (E): CB 30.880 30.880 29.537 1.343 RESID 46 (E): H 8.340 8.340 7.812 0.528 RESID 47 (L): N 115.570 115.570 120.171 -4.601 RESID 47 (L): HA 4.373 4.373 4.102 0.271 RESID 47 (L): C 178.380 178.380 178.824 -0.444 RESID 47 (L): CA 57.520 57.520 58.034 -0.514 RESID 47 (L): CB 41.680 41.680 41.816 -0.136 RESID 47 (L): H 7.196 7.196 7.635 -0.439 RESID 48 (Y): N 119.670 119.670 120.316 -0.646 RESID 48 (Y): HA 4.209 4.209 4.000 0.209 RESID 48 (Y): C 176.380 176.380 177.774 -1.394 RESID 48 (Y): CA 60.630 60.630 62.120 -1.490 RESID 48 (Y): CB 36.630 36.630 38.511 -1.881 RESID 48 (Y): H 6.816 6.816 7.978 -1.162 RESID 49 (L): N 118.190 118.190 118.687 -0.497 RESID 49 (L): HA 3.202 3.202 3.897 -0.695 RESID 49 (L): C 179.030 179.030 179.569 -0.539 RESID 49 (L): CA 57.740 57.740 57.585 0.155 RESID 49 (L): CB 43.230 43.230 41.621 1.609 RESID 49 (L): H 8.129 8.129 8.440 -0.311 RESID 50 (L): N 117.130 117.130 120.952 -3.822 RESID 50 (L): HA 3.710 3.710 3.967 -0.257 RESID 50 (L): C 176.420 176.420 177.841 -1.421 RESID 50 (L): CA 57.290 57.290 57.673 -0.383 RESID 50 (L): CB 42.640 42.640 42.102 0.538 RESID 50 (L): H 7.543 7.543 7.785 -0.242 RESID 51 (F): N 110.420 110.420 114.694 -4.274 RESID 51 (F): HA 4.660 4.660 4.569 0.091 RESID 51 (F): C 175.110 175.110 177.162 -2.052 RESID 51 (F): CA 59.640 59.640 58.667 0.973 RESID 51 (F): CB 40.250 40.250 37.745 2.505 RESID 51 (F): H 7.439 7.439 8.222 -0.783 RESID 52 (R): N 120.680 120.680 120.515 0.165 RESID 52 (R): HA 3.743 3.743 4.045 -0.302 RESID 52 (R): CA 59.920 59.920 59.295 0.625 RESID 52 (R): H 7.865 7.865 7.307 0.558 RESID 53 (P): HA 4.202 4.202 4.477 -0.275 RESID 53 (P): C 176.600 176.600 176.154 0.446 RESID 53 (P): CA 64.540 64.540 62.699 1.841 RESID 53 (P): CB 30.960 30.960 31.777 -0.817 RESID 54 (F): N 117.470 117.470 121.421 -3.951 RESID 54 (F): HA 4.256 4.256 4.617 -0.361 RESID 54 (F): C 175.500 175.500 175.366 0.134 RESID 54 (F): CA 59.200 59.200 57.393 1.807 RESID 54 (F): CB 38.680 38.680 39.227 -0.548 RESID 54 (F): H 7.943 7.943 7.662 0.281 RESID 55 (K): N 126.460 126.460 127.320 -0.860 RESID 55 (K): HA 4.153 4.153 4.361 -0.208 RESID 55 (K): C 177.900 177.900 176.602 1.298 RESID 55 (K): CA 58.040 58.040 57.267 0.773 RESID 55 (K): CB 32.530 32.530 32.264 0.266 RESID 55 (K): H 8.571 8.571 8.759 -0.188 RESID 56 (G): N 112.780 112.780 111.930 0.850 RESID 56 (G): C 174.830 174.830 173.938 0.892 RESID 56 (G): CA 45.150 45.150 45.166 -0.016 RESID 56 (G): H 9.045 9.045 8.433 0.612 RESID 57 (Y): N 121.700 121.700 124.241 -2.541 RESID 57 (Y): HA 3.076 3.076 3.784 -0.708 RESID 57 (Y): C 175.260 175.260 174.862 0.398 RESID 57 (Y): CA 59.650 59.650 59.523 0.127 RESID 57 (Y): CB 38.190 38.190 37.728 0.462 RESID 57 (Y): H 7.560 7.560 7.742 -0.182 RESID 58 (E): N 128.500 128.500 127.315 1.185 RESID 58 (E): HA 4.268 4.268 4.208 0.060 RESID 58 (E): C 175.700 175.700 175.707 -0.007 RESID 58 (E): CA 56.340 56.340 56.461 -0.121 RESID 58 (E): CB 31.730 31.730 31.893 -0.163 RESID 58 (E): H 8.356 8.356 8.634 -0.278 RESID 59 (G): N 104.920 104.920 107.286 -2.366 RESID 59 (G): C 170.310 170.310 172.025 -1.715 RESID 59 (G): CA 45.530 45.530 45.173 0.357 RESID 59 (G): H 6.411 6.411 7.127 -0.716 RESID 60 (S): N 110.020 110.020 115.325 -5.305 RESID 60 (S): HA 5.468 5.468 5.211 0.257 RESID 60 (S): C 172.470 172.470 173.902 -1.432 RESID 60 (S): CA 57.170 57.170 57.069 0.101 RESID 60 (S): CB 66.610 66.610 66.359 0.251 RESID 60 (S): H 8.280 8.280 8.267 0.013 RESID 61 (L): N 118.490 118.490 125.402 -6.912 RESID 61 (L): HA 4.743 4.743 4.773 -0.030 RESID 61 (L): C 174.600 174.600 175.563 -0.963 RESID 61 (L): CA 54.680 54.680 53.659 1.021 RESID 61 (L): CB 45.380 45.380 42.144 3.236 RESID 61 (L): H 8.953 8.953 9.090 -0.137 RESID 62 (I): N 120.760 120.760 124.818 -4.058 RESID 62 (I): HA 4.917 4.917 4.799 0.118 RESID 62 (I): C 175.600 175.600 175.969 -0.369 RESID 62 (I): CA 59.490 59.490 60.363 -0.873 RESID 62 (I): CB 39.920 39.920 39.420 0.500 RESID 62 (I): H 8.639 8.639 8.686 -0.047 RESID 63 (K): N 127.240 127.240 128.215 -0.975 RESID 63 (K): HA 4.702 4.702 4.683 0.019 RESID 63 (K): C 174.700 174.700 174.631 0.069 RESID 63 (K): CA 54.550 54.550 54.723 -0.173 RESID 63 (K): CB 35.490 35.490 35.083 0.407 RESID 63 (K): H 9.145 9.145 8.972 0.173 RESID 64 (L): N 124.700 124.700 128.759 -4.059 RESID 64 (L): HA 4.702 4.702 4.480 0.222 RESID 64 (L): C 177.470 177.470 176.250 1.220 RESID 64 (L): CA 54.590 54.590 54.843 -0.253 RESID 64 (L): CB 42.420 42.420 40.827 1.593 RESID 64 (L): H 8.648 8.648 8.807 -0.159 RESID 65 (T): N 116.860 116.860 122.735 -5.875 RESID 65 (T): HA 4.521 4.521 4.502 0.019 RESID 65 (T): C 174.160 174.160 173.739 0.421 RESID 65 (T): CA 60.990 60.990 60.913 0.077 RESID 65 (T): CB 70.630 70.630 70.654 -0.024 RESID 65 (T): H 8.330 8.330 8.011 0.319 RESID 66 (A): N 127.310 127.310 124.460 2.850 RESID 66 (A): HA 4.170 4.170 4.138 0.032 RESID 66 (A): C 177.060 177.060 178.791 -1.731 RESID 66 (A): CA 53.590 53.590 54.184 -0.594 RESID 66 (A): CB 18.060 18.060 18.854 -0.794 RESID 66 (A): H 8.834 8.834 8.388 0.446 RESID 67 (R): N 113.660 113.660 118.615 -4.955 RESID 67 (R): HA 4.064 4.064 4.246 -0.182 RESID 67 (R): C 175.400 175.400 175.049 0.351 RESID 67 (R): CA 57.310 57.310 57.303 0.007 RESID 67 (R): CB 29.770 29.770 30.699 -0.929 RESID 67 (R): H 8.335 8.335 8.124 0.211 RESID 68 (Q): N 118.790 118.790 112.669 6.121 RESID 68 (Q): HA 4.815 4.815 4.550 0.265 RESID 68 (Q): CA 53.280 53.280 52.719 0.561 RESID 68 (Q): H 7.832 7.832 7.727 0.105 RESID 69 (P): HA 4.846 4.846 4.954 -0.108 RESID 69 (P): C 175.480 175.480 177.049 -1.569 RESID 69 (P): CA 62.900 62.900 62.555 0.345 RESID 69 (P): CB 32.450 32.450 31.423 1.027 RESID 70 (V): N 117.700 117.700 119.915 -2.215 RESID 70 (V): HA 4.542 4.542 4.326 0.216 RESID 70 (V): C 174.470 174.470 175.106 -0.636 RESID 70 (V): CA 60.040 60.040 60.543 -0.503 RESID 70 (V): CB 34.920 34.920 32.849 2.071 RESID 70 (V): H 8.722 8.722 8.560 0.162 RESID 71 (G): N 107.930 107.930 108.201 -0.271 RESID 71 (G): C 171.000 171.000 172.573 -1.573 RESID 71 (G): CA 43.990 43.990 44.347 -0.357 RESID 71 (G): H 8.716 8.716 8.399 0.317 RESID 72 (F): N 119.400 119.400 125.643 -6.243 RESID 72 (F): HA 5.635 5.635 5.334 0.301 RESID 72 (F): C 175.350 175.350 175.715 -0.365 RESID 72 (F): CA 56.830 56.830 57.347 -0.517 RESID 72 (F): CB 42.110 42.110 39.479 2.631 RESID 72 (F): H 8.934 8.934 9.252 -0.318 RESID 73 (V): N 122.000 122.000 125.640 -3.640 RESID 73 (V): HA 4.563 4.563 4.476 0.087 RESID 73 (V): C 172.930 172.930 175.528 -2.598 RESID 73 (V): CA 60.760 60.760 61.512 -0.752 RESID 73 (V): CB 34.570 34.570 32.720 1.850 RESID 73 (V): H 8.934 8.934 8.974 -0.040 RESID 74 (I): N 128.000 128.000 122.041 5.959 RESID 74 (I): HA 4.867 4.867 5.390 -0.523 RESID 74 (I): C 173.700 173.700 174.588 -0.888 RESID 74 (I): CA 60.880 60.880 59.151 1.729 RESID 74 (I): CB 33.400 33.400 39.511 -6.111 RESID 74 (I): H 8.702 8.702 8.623 0.079 RESID 75 (F): N 125.200 125.200 124.731 0.469 RESID 75 (F): HA 5.147 5.147 5.219 -0.072 RESID 75 (F): C 175.880 175.880 175.818 0.062 RESID 75 (F): CA 56.220 56.220 57.040 -0.820 RESID 75 (F): CB 44.680 44.680 42.553 2.127 RESID 75 (F): H 8.200 8.200 8.930 -0.730 RESID 76 (D): N 119.150 119.150 120.524 -1.374 RESID 76 (D): HA 4.277 4.277 4.449 -0.172 RESID 76 (D): C 176.020 176.020 176.041 -0.021 RESID 76 (D): CA 55.580 55.580 56.887 -1.307 RESID 76 (D): CB 40.520 40.520 41.696 -1.175 RESID 76 (D): H 9.400 9.400 8.991 0.409 RESID 77 (S): N 111.280 111.280 109.598 1.682 RESID 77 (S): HA 4.683 4.683 4.721 -0.038 RESID 77 (S): C 173.670 173.670 174.600 -0.930 RESID 77 (S): CA 56.620 56.620 57.475 -0.855 RESID 77 (S): CB 66.470 66.470 65.356 1.114 RESID 77 (S): H 7.804 7.804 7.684 0.120 RESID 78 (R): N 125.240 125.240 123.705 1.535 RESID 78 (R): HA 4.030 4.030 4.376 -0.346 RESID 78 (R): C 177.710 177.710 177.910 -0.200 RESID 78 (R): CA 59.870 59.870 59.018 0.852 RESID 78 (R): CB 29.800 29.800 29.802 -0.002 RESID 78 (R): H 9.348 9.348 9.069 0.279 RESID 79 (A): N 120.700 120.700 121.282 -0.582 RESID 79 (A): HA 4.200 4.200 4.413 -0.213 RESID 79 (A): C 181.360 181.360 179.081 2.279 RESID 79 (A): CA 55.280 55.280 54.352 0.928 RESID 79 (A): CB 18.150 18.150 18.475 -0.325 RESID 79 (A): H 8.660 8.660 8.422 0.238 RESID 80 (G): N 107.500 107.500 105.731 1.769 RESID 80 (G): C 175.710 175.710 175.335 0.375 RESID 80 (G): CA 46.790 46.790 45.895 0.895 RESID 80 (G): H 8.161 8.161 7.649 0.512 RESID 81 (A): N 124.650 124.650 124.936 -0.286 RESID 81 (A): HA 2.576 2.576 2.897 -0.321 RESID 81 (A): C 178.570 178.570 179.107 -0.537 RESID 81 (A): CA 54.220 54.220 54.597 -0.377 RESID 81 (A): CB 18.180 18.180 18.227 -0.047 RESID 81 (A): H 7.298 7.298 7.615 -0.317 RESID 82 (E): N 118.890 118.890 117.788 1.102 RESID 82 (E): HA 3.731 3.731 3.807 -0.076 RESID 82 (E): C 177.800 177.800 178.620 -0.820 RESID 82 (E): CA 59.560 59.560 59.170 0.390 RESID 82 (E): CB 29.860 29.860 29.297 0.562 RESID 82 (E): H 8.930 8.930 8.737 0.193 RESID 83 (A): N 119.410 119.410 122.027 -2.617 RESID 83 (A): HA 4.117 4.117 4.157 -0.040 RESID 83 (A): C 180.810 180.810 179.573 1.237 RESID 83 (A): CA 54.890 54.890 54.659 0.231 RESID 83 (A): CB 18.150 18.150 18.132 0.018 RESID 83 (A): H 7.572 7.572 7.535 0.037 RESID 84 (A): N 120.280 120.280 121.172 -0.892 RESID 84 (A): HA 3.140 3.140 4.311 -1.171 RESID 84 (A): C 178.010 178.010 179.479 -1.469 RESID 84 (A): CA 54.730 54.730 55.358 -0.627 RESID 84 (A): CB 18.710 18.710 18.448 0.262 RESID 84 (A): H 6.950 6.950 8.031 -1.081 RESID 85 (K): N 118.040 118.040 117.790 0.250 RESID 85 (K): HA 3.588 3.588 3.855 -0.267 RESID 85 (K): C 177.700 177.700 178.568 -0.868 RESID 85 (K): CA 59.560 59.560 59.181 0.379 RESID 85 (K): CB 32.090 32.090 31.859 0.231 RESID 85 (K): H 8.042 8.042 8.255 -0.213 RESID 86 (N): N 114.630 114.630 118.728 -4.098 RESID 86 (N): HA 4.473 4.473 4.492 -0.019 RESID 86 (N): C 177.320 177.320 177.056 0.264 RESID 86 (N): CA 55.070 55.070 55.507 -0.437 RESID 86 (N): CB 37.990 37.990 38.117 -0.127 RESID 86 (N): H 8.087 8.087 7.810 0.277 RESID 87 (A): N 120.200 120.200 121.219 -1.019 RESID 87 (A): HA 4.307 4.307 4.175 0.132 RESID 87 (A): C 179.630 179.630 178.822 0.808 RESID 87 (A): CA 54.300 54.300 54.386 -0.086 RESID 87 (A): CB 20.180 20.180 19.600 0.580 RESID 87 (A): H 7.557 7.557 7.984 -0.427 RESID 88 (L): N 114.210 114.210 116.372 -2.162 RESID 88 (L): HA 4.413 4.413 4.384 0.029 RESID 88 (L): C 176.580 176.580 176.556 0.024 RESID 88 (L): CA 54.410 54.410 54.295 0.115 RESID 88 (L): CB 44.330 44.330 42.324 2.006 RESID 88 (L): H 7.561 7.561 7.994 -0.433 RESID 89 (N): N 117.970 117.970 117.575 0.395 RESID 89 (N): HA 4.256 4.256 4.571 -0.315 RESID 89 (N): C 177.700 177.700 176.425 1.275 RESID 89 (N): CA 55.990 55.990 53.905 2.085 RESID 89 (N): CB 38.570 38.570 38.236 0.334 RESID 89 (N): H 7.550 7.550 7.820 -0.270 RESID 90 (G): N 112.220 112.220 112.620 -0.400 RESID 90 (G): C 174.360 174.360 173.754 0.606 RESID 90 (G): CA 45.760 45.760 44.923 0.837 RESID 90 (G): H 8.734 8.734 9.021 -0.287 RESID 91 (I): N 115.840 115.840 121.469 -5.629 RESID 91 (I): HA 4.476 4.476 4.297 0.179 RESID 91 (I): C 175.940 175.940 174.466 1.474 RESID 91 (I): CA 60.520 60.520 59.444 1.076 RESID 91 (I): CB 39.020 39.020 39.836 -0.816 RESID 91 (I): H 7.518 7.518 7.402 0.116 RESID 92 (R): N 120.160 120.160 126.751 -6.591 RESID 92 (R): HA 4.477 4.477 4.320 0.157 RESID 92 (R): C 175.840 175.840 176.117 -0.277 RESID 92 (R): CA 56.660 56.660 56.924 -0.264 RESID 92 (R): CB 30.550 30.550 30.693 -0.143 RESID 92 (R): H 8.461 8.461 8.732 -0.271 RESID 93 (F): N 126.780 126.780 124.423 2.357 RESID 93 (F): HA 4.057 4.057 4.341 -0.284 RESID 93 (F): C 171.620 171.620 175.336 -3.716 RESID 93 (F): CA 61.010 61.010 59.801 1.209 RESID 93 (F): CB 40.480 40.480 39.982 0.498 RESID 93 (F): H 8.443 8.443 8.860 -0.417 RESID 94 (D): N 110.650 110.650 117.674 -7.024 RESID 94 (D): HA 4.869 4.869 5.019 -0.150 RESID 94 (D): CA 48.530 48.530 51.984 -3.454 RESID 94 (D): H 7.860 7.860 7.859 0.001 RESID 95 (P): HA 3.847 3.847 4.201 -0.354 RESID 95 (P): C 177.650 177.650 177.768 -0.118 RESID 95 (P): CA 63.290 63.290 64.975 -1.685 RESID 95 (P): CB 32.090 32.090 32.199 -0.109 RESID 96 (E): N 115.270 115.270 114.985 0.285 RESID 96 (E): HA 4.225 4.225 4.289 -0.064 RESID 96 (E): C 175.310 175.310 176.286 -0.976 RESID 96 (E): CA 56.170 56.170 56.267 -0.097 RESID 96 (E): CB 30.000 30.000 29.492 0.507 RESID 96 (E): H 7.944 7.944 8.485 -0.540 RESID 97 (N): N 121.610 121.610 119.946 1.664 RESID 97 (N): HA 5.202 5.202 5.016 0.186 RESID 97 (N): CA 49.860 49.860 50.318 -0.458 RESID 97 (N): H 8.190 8.190 7.607 0.583 RESID 98 (P): HA 4.169 4.169 4.291 -0.122 RESID 98 (P): C 176.940 176.940 175.805 1.135 RESID 98 (P): CA 63.290 63.290 63.869 -0.579 RESID 98 (P): CB 32.210 32.210 31.935 0.275 RESID 99 (Q): N 120.230 120.230 120.113 0.117 RESID 99 (Q): HA 4.183 4.183 4.301 -0.118 RESID 99 (Q): C 176.660 176.660 174.800 1.860 RESID 99 (Q): CA 57.080 57.080 55.151 1.929 RESID 99 (Q): CB 28.990 28.990 28.692 0.298 RESID 99 (Q): H 8.174 8.174 8.169 0.005 RESID 100 (T): N 117.080 117.080 115.079 2.001 RESID 100 (T): HA 4.784 4.784 4.554 0.230 RESID 100 (T): C 174.540 174.540 173.650 0.890 RESID 100 (T): CA 59.870 59.870 59.410 0.460 RESID 100 (T): CB 71.920 71.920 71.256 0.664 RESID 100 (T): H 8.241 8.241 8.095 0.146 RESID 101 (L): N 120.720 120.720 123.509 -2.789 RESID 101 (L): HA 4.639 4.639 5.004 -0.365 RESID 101 (L): C 177.930 177.930 176.191 1.739 RESID 101 (L): CA 54.660 54.660 55.179 -0.519 RESID 101 (L): CB 44.480 44.480 42.633 1.847 RESID 101 (L): H 8.809 8.809 9.079 -0.270 RESID 102 (R): N 124.040 124.040 122.562 1.478 RESID 102 (R): HA 4.971 4.971 4.635 0.336 RESID 102 (R): C 174.500 174.500 174.270 0.230 RESID 102 (R): CA 54.710 54.710 54.579 0.131 RESID 102 (R): CB 32.000 32.000 31.549 0.451 RESID 102 (R): H 8.327 8.327 9.111 -0.784 RESID 103 (L): N 125.780 125.780 126.745 -0.965 RESID 103 (L): HA 5.370 5.370 4.779 0.591 RESID 103 (L): C 174.660 174.660 176.010 -1.350 RESID 103 (L): CA 54.660 54.660 54.310 0.350 RESID 103 (L): CB 44.780 44.780 42.910 1.870 RESID 103 (L): H 8.825 8.825 8.584 0.241 RESID 104 (E): N 119.100 119.100 120.493 -1.393 RESID 104 (E): HA 4.509 4.509 4.292 0.217 RESID 104 (E): C 175.110 175.110 175.096 0.014 RESID 104 (E): CA 53.440 53.440 53.351 0.089 RESID 104 (E): CB 34.020 34.020 33.742 0.278 RESID 104 (E): H 8.348 8.348 7.852 0.496 RESID 105 (F): N 121.070 121.070 119.517 1.553 RESID 105 (F): HA 4.611 4.611 4.505 0.106 RESID 105 (F): C 177.060 177.060 176.847 0.213 RESID 105 (F): CA 61.190 61.190 59.127 2.063 RESID 105 (F): CB 39.180 39.180 39.793 -0.613 RESID 105 (F): H 9.227 9.227 8.625 0.602 RESID 106 (A): N 124.890 124.890 126.781 -1.891 RESID 106 (A): HA 4.425 4.425 4.819 -0.394 RESID 106 (A): C 175.860 175.860 177.070 -1.210 RESID 106 (A): CA 51.280 51.280 52.109 -0.830 RESID 106 (A): CB 19.750 19.750 20.226 -0.476 RESID 106 (A): H 9.567 9.567 8.794 0.773 RESID 107 (K): N 117.510 117.510 119.729 -2.219 RESID 107 (K): HA 4.172 4.172 4.204 -0.032 RESID 107 (K): C 176.060 176.060 175.778 0.282 RESID 107 (K): CA 57.150 57.150 57.388 -0.238 RESID 107 (K): CB 32.500 32.500 32.578 -0.078 RESID 107 (K): H 8.581 8.581 8.503 0.078 RESID 108 (A): N 118.700 118.700 120.660 -1.960 RESID 108 (A): HA 4.374 4.374 4.451 -0.077 RESID 108 (A): C 176.650 176.650 175.570 1.080 RESID 108 (A): CA 50.870 50.870 51.734 -0.864 RESID 108 (A): CB 21.520 21.520 20.995 0.525 RESID 108 (A): H 7.731 7.731 7.440 0.291 RESID 109 (N): N 116.530 116.530 119.702 -3.172 RESID 109 (N): HA 4.973 4.973 4.725 0.248 RESID 109 (N): C 175.940 175.940 174.553 1.387 RESID 109 (N): CA 53.130 53.130 52.965 0.165 RESID 109 (N): CB 38.670 38.670 39.190 -0.520 RESID 109 (N): H 8.936 8.936 8.236 0.700 RESID 110 (T): N 116.260 116.260 116.385 -0.125 RESID 110 (T): HA 4.153 4.153 4.373 -0.220 RESID 110 (T): C 173.240 173.240 173.906 -0.666 RESID 110 (T): CA 61.990 61.990 60.665 1.325 RESID 110 (T): CB 69.830 69.830 70.453 -0.622 RESID 110 (T): H 7.437 7.437 8.394 -0.957 RESID 111 (K): N 124.500 124.500 129.963 -5.463 RESID 111 (K): HA 4.247 4.247 4.097 0.150 RESID 111 (K): C 176.140 176.140 176.481 -0.341 RESID 111 (K): CA 55.930 55.930 57.112 -1.182 RESID 111 (K): CB 32.700 32.700 32.812 -0.112 RESID 111 (K): H 8.248 8.248 8.676 -0.428 RESID 112 (M): N 122.000 122.000 125.441 -3.441 RESID 112 (M): HA 4.408 4.408 4.160 0.248 RESID 112 (M): C 175.550 175.550 176.688 -1.138 RESID 112 (M): CA 54.780 54.780 57.907 -3.127 RESID 112 (M): CB 33.280 33.280 32.081 1.199 RESID 112 (M): H 8.290 8.290 8.645 -0.355 RESID 113 (A): N 125.150 125.150 121.909 3.241 RESID 113 (A): HA 4.256 4.256 4.367 -0.111 RESID 113 (A): C 177.580 177.580 176.025 1.555 RESID 113 (A): CA 52.470 52.470 51.269 1.201 RESID 113 (A): CB 19.140 19.140 17.736 1.403 RESID 113 (A): H 8.213 8.213 7.972 0.241 RESID 114 (K): N 120.740 120.740 124.893 -4.153 RESID 114 (K): HA 4.256 4.256 4.102 0.154 RESID 114 (K): C 176.790 176.790 175.910 0.880 RESID 114 (K): CA 56.340 56.340 56.907 -0.567 RESID 114 (K): CB 32.870 32.870 32.254 0.616 RESID 114 (K): H 8.261 8.261 8.505 -0.244 RESID 115 (S): N 116.780 116.780 120.550 -3.770 RESID 115 (S): HA 4.393 4.393 4.460 -0.067 RESID 115 (S): C 174.710 174.710 173.045 1.665 RESID 115 (S): CA 58.410 58.410 57.952 0.458 RESID 115 (S): CB 63.870 63.870 64.038 -0.168 RESID 115 (S): H 8.268 8.268 8.449 -0.181 RESID 116 (K): N 123.210 123.210 121.793 1.417 RESID 116 (K): HA 4.291 4.291 4.077 0.214 RESID 116 (K): C 176.400 176.400 174.986 1.414 RESID 116 (K): CA 56.330 56.330 56.967 -0.637 RESID 116 (K): CB 32.710 32.710 31.487 1.223 RESID 116 (K): H 8.346 8.346 8.636 -0.290 RESID 117 (L): N 122.470 122.470 119.295 3.175 RESID 117 (L): HA 4.276 4.276 4.447 -0.171 RESID 117 (L): C 177.080 177.080 176.272 0.808 RESID 117 (L): CA 55.050 55.050 56.494 -1.444 RESID 117 (L): CB 42.210 42.210 43.522 -1.312 RESID 117 (L): H 8.093 8.093 8.605 -0.512 N HA C CA CB H RESID 28 (E): 4.196 0.212 0.085 -0.617 1.509 0.282 RESID 29 (E): 2.119 -0.113 0.551 0.582 0.025 0.248 RESID 30 (V): 4.916 -0.140 -0.313 1.712 -0.380 0.434 RESID 31 (R): -1.685 0.080 -2.446 -1.819 -1.418 1.280 RESID 32 (T): 0.186 -0.072 0.702 -0.487 -0.438 -0.391 RESID 33 (L): -1.164 -0.216 -0.500 -0.711 -0.408 0.277 RESID 34 (F): 1.794 0.029 0.507 0.388 2.034 0.241 RESID 35 (V): -0.675 0.310 -2.038 -0.922 2.288 0.206 RESID 36 (S): -0.658 0.145 -1.336 0.182 -0.428 0.192 RESID 37 (G): 0.429 ----- 0.824 0.100 ----- -0.413 RESID 38 (L): -2.159 -0.451 ----- 0.216 ----- -0.277 RESID 39 (P): ----- 0.218 0.454 -0.362 -0.315 ----- RESID 40 (V): -4.412 -0.285 0.358 0.573 -0.133 -0.046 RESID 41 (D): -0.929 0.034 -0.024 -1.006 -0.475 -0.259 RESID 42 (I): 2.355 -0.434 -2.158 -0.889 1.024 -0.294 RESID 43 (K): -1.273 0.150 ----- 0.433 ----- 0.080 RESID 44 (P): ----- -0.190 2.121 1.257 -0.350 ----- RESID 45 (R): -1.859 0.099 -2.086 -0.660 1.205 0.113 RESID 46 (E): -0.998 -0.093 -0.465 1.081 1.343 0.528 RESID 47 (L): -4.601 0.271 -0.444 -0.514 -0.136 -0.439 RESID 48 (Y): -0.646 0.209 -1.394 -1.490 -1.881 -1.162 RESID 49 (L): -0.497 -0.695 -0.539 0.155 1.609 -0.311 RESID 50 (L): -3.822 -0.257 -1.421 -0.383 0.538 -0.242 RESID 51 (F): -4.274 0.091 -2.052 0.973 2.505 -0.783 RESID 52 (R): 0.165 -0.302 ----- 0.625 ----- 0.558 RESID 53 (P): ----- -0.275 0.446 1.841 -0.817 ----- RESID 54 (F): -3.951 -0.361 0.134 1.807 -0.548 0.281 RESID 55 (K): -0.860 -0.208 1.298 0.773 0.266 -0.188 RESID 56 (G): 0.850 ----- 0.892 -0.016 ----- 0.612 RESID 57 (Y): -2.541 -0.708 0.398 0.127 0.462 -0.182 RESID 58 (E): 1.185 0.060 -0.007 -0.121 -0.163 -0.278 RESID 59 (G): -2.366 ----- -1.715 0.357 ----- -0.716 RESID 60 (S): -5.305 0.257 -1.432 0.101 0.251 0.013 RESID 61 (L): -6.912 -0.030 -0.963 1.021 3.236 -0.137 RESID 62 (I): -4.058 0.118 -0.369 -0.873 0.500 -0.047 RESID 63 (K): -0.975 0.019 0.069 -0.173 0.407 0.173 RESID 64 (L): -4.059 0.222 1.220 -0.253 1.593 -0.159 RESID 65 (T): -5.875 0.019 0.421 0.077 -0.024 0.319 RESID 66 (A): 2.850 0.032 -1.731 -0.594 -0.794 0.446 RESID 67 (R): -4.955 -0.182 0.351 0.007 -0.929 0.211 RESID 68 (Q): 6.121 0.265 ----- 0.561 ----- 0.105 RESID 69 (P): ----- -0.108 -1.569 0.345 1.027 ----- RESID 70 (V): -2.215 0.216 -0.636 -0.503 2.071 0.162 RESID 71 (G): -0.271 ----- -1.573 -0.357 ----- 0.317 RESID 72 (F): -6.243 0.301 -0.365 -0.517 2.631 -0.318 RESID 73 (V): -3.640 0.087 -2.598 -0.752 1.850 -0.040 RESID 74 (I): 5.959 -0.523 -0.888 1.729 -6.111 0.079 RESID 75 (F): 0.469 -0.072 0.062 -0.820 2.127 -0.730 RESID 76 (D): -1.374 -0.172 -0.021 -1.307 -1.175 0.409 RESID 77 (S): 1.682 -0.038 -0.930 -0.855 1.114 0.120 RESID 78 (R): 1.535 -0.346 -0.200 0.852 -0.002 0.279 RESID 79 (A): -0.582 -0.213 2.279 0.928 -0.325 0.238 RESID 80 (G): 1.769 ----- 0.375 0.895 ----- 0.512 RESID 81 (A): -0.286 -0.321 -0.537 -0.377 -0.047 -0.317 RESID 82 (E): 1.102 -0.076 -0.820 0.390 0.562 0.193 RESID 83 (A): -2.617 -0.040 1.237 0.231 0.018 0.037 RESID 84 (A): -0.892 -1.171 -1.469 -0.627 0.262 -1.081 RESID 85 (K): 0.250 -0.267 -0.868 0.379 0.231 -0.213 RESID 86 (N): -4.098 -0.019 0.264 -0.437 -0.127 0.277 RESID 87 (A): -1.019 0.132 0.808 -0.086 0.580 -0.427 RESID 88 (L): -2.162 0.029 0.024 0.115 2.006 -0.433 RESID 89 (N): 0.395 -0.315 1.275 2.085 0.334 -0.270 RESID 90 (G): -0.400 ----- 0.606 0.837 ----- -0.287 RESID 91 (I): -5.629 0.179 1.474 1.076 -0.816 0.116 RESID 92 (R): -6.591 0.157 -0.277 -0.264 -0.143 -0.271 RESID 93 (F): 2.357 -0.284 -3.716 1.209 0.498 -0.417 RESID 94 (D): -7.024 -0.150 ----- -3.454 ----- 0.001 RESID 95 (P): ----- -0.354 -0.118 -1.685 -0.109 ----- RESID 96 (E): 0.285 -0.064 -0.976 -0.097 0.507 -0.540 RESID 97 (N): 1.664 0.186 ----- -0.458 ----- 0.583 RESID 98 (P): ----- -0.122 1.135 -0.579 0.275 ----- RESID 99 (Q): 0.117 -0.118 1.860 1.929 0.298 0.005 RESID 100 (T): 2.001 0.230 0.890 0.460 0.664 0.146 RESID 101 (L): -2.789 -0.365 1.739 -0.519 1.847 -0.270 RESID 102 (R): 1.478 0.336 0.230 0.131 0.451 -0.784 RESID 103 (L): -0.965 0.591 -1.350 0.350 1.870 0.241 RESID 104 (E): -1.393 0.217 0.014 0.089 0.278 0.496 RESID 105 (F): 1.553 0.106 0.213 2.063 -0.613 0.602 RESID 106 (A): -1.891 -0.394 -1.210 -0.830 -0.476 0.773 RESID 107 (K): -2.219 -0.032 0.282 -0.238 -0.078 0.078 RESID 108 (A): -1.960 -0.077 1.080 -0.864 0.525 0.291 RESID 109 (N): -3.172 0.248 1.387 0.165 -0.520 0.700 RESID 110 (T): -0.125 -0.220 -0.666 1.325 -0.622 -0.957 RESID 111 (K): -5.463 0.150 -0.341 -1.182 -0.112 -0.428 RESID 112 (M): -3.441 0.248 -1.138 -3.127 1.199 -0.355 RESID 113 (A): 3.241 -0.111 1.555 1.201 1.403 0.241 RESID 114 (K): -4.153 0.154 0.880 -0.567 0.616 -0.244 RESID 115 (S): -3.770 -0.067 1.665 0.458 -0.168 -0.181 RESID 116 (K): 1.417 0.214 1.414 -0.637 1.223 -0.290 RESID 117 (L): 3.175 -0.171 0.808 -1.444 -1.312 -0.512 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 84 Average Difference: 1.075 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 97 Average Difference: 0.036 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 85 Average Difference: 0.120 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 91 Average Difference: 0.004 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 79 Average Difference: -0.316 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 84 Average Difference: 0.026 +/- 0.434 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.117 0.249 RESID 27 (E): C 176.230 176.230 174.663 1.567 RESID 27 (E): CA 56.240 56.240 57.035 -0.795 RESID 27 (E): CB 30.720 30.720 30.132 0.588 RESID 28 (E): N 122.500 122.500 117.710 4.790 RESID 28 (E): HA 4.262 4.262 3.997 0.265 RESID 28 (E): C 175.860 175.860 175.114 0.746 RESID 28 (E): CA 56.360 56.360 57.252 -0.892 RESID 28 (E): CB 30.510 30.510 29.670 0.840 RESID 28 (E): H 8.521 8.521 8.320 0.201 RESID 29 (E): N 123.290 123.290 121.514 1.776 RESID 29 (E): HA 4.231 4.231 4.057 0.174 RESID 29 (E): C 176.740 176.740 175.636 1.104 RESID 29 (E): CA 56.360 56.360 57.072 -0.712 RESID 29 (E): CB 30.840 30.840 28.676 2.164 RESID 29 (E): H 8.521 8.521 8.429 0.092 RESID 30 (V): N 125.640 125.640 123.263 2.377 RESID 30 (V): HA 3.807 3.807 3.972 -0.165 RESID 30 (V): C 175.110 175.110 175.709 -0.599 RESID 30 (V): CA 65.080 65.080 61.166 3.914 RESID 30 (V): CB 31.330 31.330 31.783 -0.453 RESID 30 (V): H 8.715 8.715 7.461 1.254 RESID 31 (R): N 124.730 124.730 125.089 -0.359 RESID 31 (R): HA 4.674 4.674 4.446 0.228 RESID 31 (R): C 172.600 172.600 175.173 -2.573 RESID 31 (R): CA 54.580 54.580 56.722 -2.143 RESID 31 (R): CB 29.750 29.750 30.691 -0.941 RESID 31 (R): H 9.378 9.378 8.368 1.010 RESID 32 (T): N 115.380 115.380 116.350 -0.970 RESID 32 (T): HA 5.471 5.471 5.527 -0.056 RESID 32 (T): C 173.810 173.810 173.586 0.224 RESID 32 (T): CA 61.250 61.250 61.641 -0.391 RESID 32 (T): CB 71.360 71.360 71.576 -0.216 RESID 32 (T): H 7.144 7.144 7.296 -0.152 RESID 33 (L): N 124.600 124.600 126.592 -1.992 RESID 33 (L): HA 4.927 4.927 5.241 -0.314 RESID 33 (L): C 174.960 174.960 175.603 -0.643 RESID 33 (L): CA 52.890 52.890 54.206 -1.316 RESID 33 (L): CB 44.910 44.910 44.361 0.549 RESID 33 (L): H 9.701 9.701 9.387 0.314 RESID 34 (F): N 122.600 122.600 121.685 0.915 RESID 34 (F): HA 5.089 5.089 5.445 -0.356 RESID 34 (F): C 174.530 174.530 174.157 0.373 RESID 34 (F): CA 55.740 55.740 54.924 0.816 RESID 34 (F): CB 41.410 41.410 40.356 1.054 RESID 34 (F): H 9.411 9.411 9.371 0.040 RESID 35 (V): N 127.050 127.050 127.173 -0.123 RESID 35 (V): HA 4.726 4.726 4.494 0.232 RESID 35 (V): C 173.520 173.520 175.410 -1.890 RESID 35 (V): CA 60.650 60.650 61.699 -1.049 RESID 35 (V): CB 34.170 34.170 32.461 1.709 RESID 35 (V): H 8.878 8.878 8.549 0.329 RESID 36 (S): N 120.260 120.260 121.586 -1.326 RESID 36 (S): HA 4.876 4.876 4.783 0.093 RESID 36 (S): C 173.170 173.170 174.593 -1.423 RESID 36 (S): CA 56.700 56.700 56.417 0.283 RESID 36 (S): CB 65.440 65.440 66.123 -0.683 RESID 36 (S): H 8.964 8.964 9.128 -0.164 RESID 37 (G): N 108.690 108.690 109.123 -0.433 RESID 37 (G): C 174.150 174.150 172.985 1.165 RESID 37 (G): CA 45.530 45.530 45.305 0.225 RESID 37 (G): H 8.567 8.567 9.102 -0.535 RESID 38 (L): N 118.640 118.640 120.376 -1.736 RESID 38 (L): HA 3.901 3.901 4.148 -0.247 RESID 38 (L): CA 51.410 51.410 51.719 -0.309 RESID 38 (L): H 7.426 7.426 7.360 0.066 RESID 39 (P): HA 4.550 4.550 4.399 0.151 RESID 39 (P): C 177.540 177.540 177.708 -0.168 RESID 39 (P): CA 62.130 62.130 62.309 -0.179 RESID 39 (P): CB 32.210 32.210 32.480 -0.270 RESID 40 (V): N 114.990 114.990 119.823 -4.833 RESID 40 (V): HA 3.684 3.684 3.886 -0.202 RESID 40 (V): C 175.650 175.650 175.572 0.078 RESID 40 (V): CA 64.460 64.460 64.236 0.225 RESID 40 (V): CB 31.730 31.730 32.122 -0.392 RESID 40 (V): H 8.311 8.311 8.473 -0.162 RESID 41 (D): N 117.410 117.410 118.149 -0.739 RESID 41 (D): HA 4.684 4.684 4.704 -0.020 RESID 41 (D): C 176.140 176.140 175.011 1.129 RESID 41 (D): CA 51.800 51.800 52.687 -0.887 RESID 41 (D): CB 39.680 39.680 40.492 -0.812 RESID 41 (D): H 7.809 7.809 7.919 -0.110 RESID 42 (I): N 119.180 119.180 122.080 -2.900 RESID 42 (I): HA 4.084 4.084 4.149 -0.065 RESID 42 (I): C 173.940 173.940 176.025 -2.085 RESID 42 (I): CA 60.770 60.770 61.278 -0.508 RESID 42 (I): CB 38.740 38.740 38.284 0.456 RESID 42 (I): H 7.098 7.098 7.506 -0.408 RESID 43 (K): N 126.520 126.520 131.270 -4.750 RESID 43 (K): HA 4.993 4.993 4.852 0.141 RESID 43 (K): CA 53.600 53.600 52.838 0.762 RESID 43 (K): H 8.963 8.963 9.598 -0.635 RESID 44 (P): HA 4.100 4.100 4.290 -0.190 RESID 44 (P): C 180.110 180.110 178.072 2.038 RESID 44 (P): CA 66.690 66.690 65.424 1.266 RESID 44 (P): CB 31.810 31.810 31.916 -0.106 RESID 45 (R): N 115.440 115.440 117.363 -1.923 RESID 45 (R): HA 4.243 4.243 4.298 -0.055 RESID 45 (R): C 176.200 176.200 178.255 -2.055 RESID 45 (R): CA 58.550 58.550 59.092 -0.541 RESID 45 (R): CB 30.420 30.420 29.334 1.086 RESID 45 (R): H 8.922 8.922 8.784 0.138 RESID 46 (E): N 119.720 119.720 121.127 -1.407 RESID 46 (E): HA 4.038 4.038 4.105 -0.067 RESID 46 (E): C 178.820 178.820 179.238 -0.418 RESID 46 (E): CA 60.210 60.210 59.314 0.896 RESID 46 (E): CB 30.880 30.880 29.433 1.447 RESID 46 (E): H 8.340 8.340 7.930 0.410 RESID 47 (L): N 115.570 115.570 119.582 -4.012 RESID 47 (L): HA 4.373 4.373 4.089 0.284 RESID 47 (L): C 178.380 178.380 178.973 -0.593 RESID 47 (L): CA 57.520 57.520 57.976 -0.456 RESID 47 (L): CB 41.680 41.680 41.834 -0.154 RESID 47 (L): H 7.196 7.196 7.700 -0.504 RESID 48 (Y): N 119.670 119.670 120.069 -0.399 RESID 48 (Y): HA 4.209 4.209 4.050 0.159 RESID 48 (Y): C 176.380 176.380 177.581 -1.201 RESID 48 (Y): CA 60.630 60.630 61.493 -0.863 RESID 48 (Y): CB 36.630 36.630 38.319 -1.689 RESID 48 (Y): H 6.816 6.816 7.787 -0.971 RESID 49 (L): N 118.190 118.190 118.727 -0.537 RESID 49 (L): HA 3.202 3.202 3.595 -0.393 RESID 49 (L): C 179.030 179.030 179.540 -0.510 RESID 49 (L): CA 57.740 57.740 57.388 0.353 RESID 49 (L): CB 43.230 43.230 41.678 1.552 RESID 49 (L): H 8.129 8.129 8.448 -0.319 RESID 50 (L): N 117.130 117.130 120.885 -3.755 RESID 50 (L): HA 3.710 3.710 3.947 -0.237 RESID 50 (L): C 176.420 176.420 177.853 -1.433 RESID 50 (L): CA 57.290 57.290 57.653 -0.363 RESID 50 (L): CB 42.640 42.640 42.020 0.620 RESID 50 (L): H 7.543 7.543 8.062 -0.519 RESID 51 (F): N 110.420 110.420 114.178 -3.758 RESID 51 (F): HA 4.660 4.660 4.455 0.205 RESID 51 (F): C 175.110 175.110 176.837 -1.727 RESID 51 (F): CA 59.640 59.640 59.587 0.053 RESID 51 (F): CB 40.250 40.250 38.248 2.002 RESID 51 (F): H 7.439 7.439 7.982 -0.543 RESID 52 (R): N 120.680 120.680 119.401 1.279 RESID 52 (R): HA 3.743 3.743 4.169 -0.426 RESID 52 (R): CA 59.920 59.920 60.050 -0.130 RESID 52 (R): H 7.865 7.865 7.275 0.590 RESID 53 (P): HA 4.202 4.202 4.316 -0.114 RESID 53 (P): C 176.600 176.600 176.613 -0.013 RESID 53 (P): CA 64.540 64.540 63.807 0.733 RESID 53 (P): CB 30.960 30.960 31.660 -0.700 RESID 54 (F): N 117.470 117.470 119.728 -2.258 RESID 54 (F): HA 4.256 4.256 4.680 -0.424 RESID 54 (F): C 175.500 175.500 175.061 0.439 RESID 54 (F): CA 59.200 59.200 56.833 2.367 RESID 54 (F): CB 38.680 38.680 38.472 0.208 RESID 54 (F): H 7.943 7.943 7.505 0.438 RESID 55 (K): N 126.460 126.460 125.773 0.687 RESID 55 (K): HA 4.153 4.153 4.227 -0.074 RESID 55 (K): C 177.900 177.900 176.804 1.096 RESID 55 (K): CA 58.040 58.040 57.537 0.503 RESID 55 (K): CB 32.530 32.530 31.840 0.690 RESID 55 (K): H 8.571 8.571 8.121 0.450 RESID 56 (G): N 112.780 112.780 111.214 1.566 RESID 56 (G): C 174.830 174.830 173.326 1.504 RESID 56 (G): CA 45.150 45.150 44.740 0.410 RESID 56 (G): H 9.045 9.045 8.227 0.818 RESID 57 (Y): N 121.700 121.700 123.159 -1.459 RESID 57 (Y): HA 3.076 3.076 3.272 -0.196 RESID 57 (Y): C 175.260 175.260 175.036 0.224 RESID 57 (Y): CA 59.650 59.650 59.113 0.537 RESID 57 (Y): CB 38.190 38.190 37.586 0.604 RESID 57 (Y): H 7.560 7.560 7.158 0.402 RESID 58 (E): N 128.500 128.500 128.030 0.470 RESID 58 (E): HA 4.268 4.268 4.201 0.067 RESID 58 (E): C 175.700 175.700 175.795 -0.095 RESID 58 (E): CA 56.340 56.340 56.981 -0.641 RESID 58 (E): CB 31.730 31.730 31.309 0.421 RESID 58 (E): H 8.356 8.356 8.725 -0.369 RESID 59 (G): N 104.920 104.920 106.687 -1.767 RESID 59 (G): C 170.310 170.310 172.166 -1.856 RESID 59 (G): CA 45.530 45.530 44.997 0.533 RESID 59 (G): H 6.411 6.411 7.270 -0.859 RESID 60 (S): N 110.020 110.020 115.150 -5.130 RESID 60 (S): HA 5.468 5.468 5.514 -0.046 RESID 60 (S): C 172.470 172.470 173.565 -1.095 RESID 60 (S): CA 57.170 57.170 56.719 0.451 RESID 60 (S): CB 66.610 66.610 65.960 0.650 RESID 60 (S): H 8.280 8.280 8.369 -0.089 RESID 61 (L): N 118.490 118.490 124.805 -6.315 RESID 61 (L): HA 4.743 4.743 4.841 -0.098 RESID 61 (L): C 174.600 174.600 175.851 -1.251 RESID 61 (L): CA 54.680 54.680 54.036 0.644 RESID 61 (L): CB 45.380 45.380 44.953 0.428 RESID 61 (L): H 8.953 8.953 9.125 -0.172 RESID 62 (I): N 120.760 120.760 120.641 0.119 RESID 62 (I): HA 4.917 4.917 5.104 -0.187 RESID 62 (I): C 175.600 175.600 175.616 -0.016 RESID 62 (I): CA 59.490 59.490 59.007 0.483 RESID 62 (I): CB 39.920 39.920 40.011 -0.091 RESID 62 (I): H 8.639 8.639 8.337 0.302 RESID 63 (K): N 127.240 127.240 127.301 -0.061 RESID 63 (K): HA 4.702 4.702 4.701 0.001 RESID 63 (K): C 174.700 174.700 174.574 0.126 RESID 63 (K): CA 54.550 54.550 54.505 0.045 RESID 63 (K): CB 35.490 35.490 34.552 0.938 RESID 63 (K): H 9.145 9.145 9.090 0.055 RESID 64 (L): N 124.700 124.700 127.503 -2.803 RESID 64 (L): HA 4.702 4.702 4.493 0.209 RESID 64 (L): C 177.470 177.470 176.244 1.226 RESID 64 (L): CA 54.590 54.590 55.761 -1.171 RESID 64 (L): CB 42.420 42.420 41.718 0.702 RESID 64 (L): H 8.648 8.648 8.709 -0.061 RESID 65 (T): N 116.860 116.860 122.001 -5.141 RESID 65 (T): HA 4.521 4.521 4.541 -0.020 RESID 65 (T): C 174.160 174.160 173.974 0.186 RESID 65 (T): CA 60.990 60.990 60.444 0.546 RESID 65 (T): CB 70.630 70.630 70.857 -0.227 RESID 65 (T): H 8.330 8.330 7.872 0.458 RESID 66 (A): N 127.310 127.310 124.702 2.608 RESID 66 (A): HA 4.170 4.170 4.170 0.000 RESID 66 (A): C 177.060 177.060 178.632 -1.572 RESID 66 (A): CA 53.590 53.590 54.244 -0.654 RESID 66 (A): CB 18.060 18.060 18.892 -0.832 RESID 66 (A): H 8.834 8.834 8.435 0.399 RESID 67 (R): N 113.660 113.660 118.169 -4.509 RESID 67 (R): HA 4.064 4.064 4.316 -0.252 RESID 67 (R): C 175.400 175.400 175.661 -0.261 RESID 67 (R): CA 57.310 57.310 56.818 0.492 RESID 67 (R): CB 29.770 29.770 31.185 -1.415 RESID 67 (R): H 8.335 8.335 8.432 -0.097 RESID 68 (Q): N 118.790 118.790 115.123 3.667 RESID 68 (Q): HA 4.815 4.815 4.587 0.228 RESID 68 (Q): CA 53.280 53.280 53.114 0.166 RESID 68 (Q): H 7.832 7.832 7.547 0.285 RESID 69 (P): HA 4.846 4.846 4.778 0.068 RESID 69 (P): C 175.480 175.480 176.860 -1.380 RESID 69 (P): CA 62.900 62.900 62.614 0.286 RESID 69 (P): CB 32.450 32.450 32.059 0.391 RESID 70 (V): N 117.700 117.700 119.823 -2.123 RESID 70 (V): HA 4.542 4.542 4.352 0.190 RESID 70 (V): C 174.470 174.470 174.958 -0.488 RESID 70 (V): CA 60.040 60.040 60.324 -0.284 RESID 70 (V): CB 34.920 34.920 33.242 1.678 RESID 70 (V): H 8.722 8.722 8.699 0.023 RESID 71 (G): N 107.930 107.930 107.975 -0.045 RESID 71 (G): C 171.000 171.000 172.189 -1.189 RESID 71 (G): CA 43.990 43.990 43.372 0.618 RESID 71 (G): H 8.716 8.716 8.399 0.317 RESID 72 (F): N 119.400 119.400 119.935 -0.535 RESID 72 (F): HA 5.635 5.635 5.481 0.154 RESID 72 (F): C 175.350 175.350 174.978 0.372 RESID 72 (F): CA 56.830 56.830 56.751 0.079 RESID 72 (F): CB 42.110 42.110 41.498 0.612 RESID 72 (F): H 8.934 8.934 9.150 -0.216 RESID 73 (V): N 122.000 122.000 124.574 -2.574 RESID 73 (V): HA 4.563 4.563 4.841 -0.278 RESID 73 (V): C 172.930 172.930 175.036 -2.106 RESID 73 (V): CA 60.760 60.760 61.392 -0.632 RESID 73 (V): CB 34.570 34.570 33.362 1.208 RESID 73 (V): H 8.934 8.934 9.384 -0.450 RESID 74 (I): N 128.000 128.000 128.704 -0.704 RESID 74 (I): HA 4.867 4.867 5.094 -0.227 RESID 74 (I): C 173.700 173.700 175.106 -1.406 RESID 74 (I): CA 60.880 60.880 60.000 0.880 RESID 74 (I): CB 33.400 33.400 39.279 -5.879 RESID 74 (I): H 8.702 8.702 9.224 -0.522 RESID 75 (F): N 125.200 125.200 126.782 -1.582 RESID 75 (F): HA 5.147 5.147 5.245 -0.098 RESID 75 (F): C 175.880 175.880 176.286 -0.406 RESID 75 (F): CA 56.220 56.220 56.593 -0.372 RESID 75 (F): CB 44.680 44.680 42.476 2.204 RESID 75 (F): H 8.200 8.200 9.336 -1.136 RESID 76 (D): N 119.150 119.150 120.808 -1.658 RESID 76 (D): HA 4.277 4.277 4.563 -0.286 RESID 76 (D): C 176.020 176.020 175.645 0.375 RESID 76 (D): CA 55.580 55.580 55.958 -0.378 RESID 76 (D): CB 40.520 40.520 41.774 -1.254 RESID 76 (D): H 9.400 9.400 8.712 0.688 RESID 77 (S): N 111.280 111.280 112.543 -1.263 RESID 77 (S): HA 4.683 4.683 4.826 -0.143 RESID 77 (S): C 173.670 173.670 174.688 -1.018 RESID 77 (S): CA 56.620 56.620 57.112 -0.492 RESID 77 (S): CB 66.470 66.470 66.076 0.394 RESID 77 (S): H 7.804 7.804 8.177 -0.373 RESID 78 (R): N 125.240 125.240 124.627 0.613 RESID 78 (R): HA 4.030 4.030 4.488 -0.458 RESID 78 (R): C 177.710 177.710 177.854 -0.144 RESID 78 (R): CA 59.870 59.870 58.638 1.232 RESID 78 (R): CB 29.800 29.800 29.637 0.163 RESID 78 (R): H 9.348 9.348 8.871 0.477 RESID 79 (A): N 120.700 120.700 122.968 -2.268 RESID 79 (A): HA 4.200 4.200 4.349 -0.149 RESID 79 (A): C 181.360 181.360 179.787 1.573 RESID 79 (A): CA 55.280 55.280 54.902 0.378 RESID 79 (A): CB 18.150 18.150 17.590 0.560 RESID 79 (A): H 8.660 8.660 8.635 0.025 RESID 80 (G): N 107.500 107.500 106.789 0.711 RESID 80 (G): C 175.710 175.710 175.893 -0.183 RESID 80 (G): CA 46.790 46.790 46.540 0.250 RESID 80 (G): H 8.161 8.161 8.534 -0.373 RESID 81 (A): N 124.650 124.650 125.165 -0.515 RESID 81 (A): HA 2.576 2.576 3.306 -0.730 RESID 81 (A): C 178.570 178.570 179.075 -0.505 RESID 81 (A): CA 54.220 54.220 54.958 -0.737 RESID 81 (A): CB 18.180 18.180 18.658 -0.478 RESID 81 (A): H 7.298 7.298 7.838 -0.540 RESID 82 (E): N 118.890 118.890 118.136 0.754 RESID 82 (E): HA 3.731 3.731 3.721 0.010 RESID 82 (E): C 177.800 177.800 178.780 -0.980 RESID 82 (E): CA 59.560 59.560 58.797 0.763 RESID 82 (E): CB 29.860 29.860 29.385 0.475 RESID 82 (E): H 8.930 8.930 8.447 0.483 RESID 83 (A): N 119.410 119.410 122.056 -2.646 RESID 83 (A): HA 4.117 4.117 4.163 -0.046 RESID 83 (A): C 180.810 180.810 179.561 1.249 RESID 83 (A): CA 54.890 54.890 54.647 0.243 RESID 83 (A): CB 18.150 18.150 18.185 -0.035 RESID 83 (A): H 7.572 7.572 8.032 -0.460 RESID 84 (A): N 120.280 120.280 121.198 -0.918 RESID 84 (A): HA 3.140 3.140 4.401 -1.261 RESID 84 (A): C 178.010 178.010 179.523 -1.513 RESID 84 (A): CA 54.730 54.730 55.349 -0.619 RESID 84 (A): CB 18.710 18.710 18.566 0.144 RESID 84 (A): H 6.950 6.950 8.398 -1.448 RESID 85 (K): N 118.040 118.040 117.575 0.465 RESID 85 (K): HA 3.588 3.588 3.839 -0.251 RESID 85 (K): C 177.700 177.700 178.416 -0.716 RESID 85 (K): CA 59.560 59.560 59.207 0.353 RESID 85 (K): CB 32.090 32.090 31.816 0.274 RESID 85 (K): H 8.042 8.042 8.046 -0.004 RESID 86 (N): N 114.630 114.630 118.505 -3.875 RESID 86 (N): HA 4.473 4.473 4.394 0.079 RESID 86 (N): C 177.320 177.320 176.290 1.030 RESID 86 (N): CA 55.070 55.070 55.614 -0.544 RESID 86 (N): CB 37.990 37.990 38.204 -0.214 RESID 86 (N): H 8.087 8.087 7.697 0.390 RESID 87 (A): N 120.200 120.200 120.147 0.053 RESID 87 (A): HA 4.307 4.307 4.264 0.043 RESID 87 (A): C 179.630 179.630 178.654 0.976 RESID 87 (A): CA 54.300 54.300 53.939 0.361 RESID 87 (A): CB 20.180 20.180 19.579 0.601 RESID 87 (A): H 7.557 7.557 7.387 0.170 RESID 88 (L): N 114.210 114.210 117.048 -2.838 RESID 88 (L): HA 4.413 4.413 4.388 0.025 RESID 88 (L): C 176.580 176.580 176.513 0.067 RESID 88 (L): CA 54.410 54.410 54.535 -0.125 RESID 88 (L): CB 44.330 44.330 42.334 1.996 RESID 88 (L): H 7.561 7.561 7.776 -0.215 RESID 89 (N): N 117.970 117.970 117.885 0.085 RESID 89 (N): HA 4.256 4.256 4.623 -0.367 RESID 89 (N): C 177.700 177.700 176.355 1.345 RESID 89 (N): CA 55.990 55.990 53.011 2.979 RESID 89 (N): CB 38.570 38.570 37.655 0.915 RESID 89 (N): H 7.550 7.550 7.952 -0.402 RESID 90 (G): N 112.220 112.220 111.696 0.524 RESID 90 (G): C 174.360 174.360 173.625 0.735 RESID 90 (G): CA 45.760 45.760 44.921 0.839 RESID 90 (G): H 8.734 8.734 8.930 -0.196 RESID 91 (I): N 115.840 115.840 121.210 -5.370 RESID 91 (I): HA 4.476 4.476 4.263 0.213 RESID 91 (I): C 175.940 175.940 174.317 1.623 RESID 91 (I): CA 60.520 60.520 59.466 1.054 RESID 91 (I): CB 39.020 39.020 40.029 -1.008 RESID 91 (I): H 7.518 7.518 7.422 0.096 RESID 92 (R): N 120.160 120.160 128.535 -8.375 RESID 92 (R): HA 4.477 4.477 4.303 0.174 RESID 92 (R): C 175.840 175.840 175.811 0.029 RESID 92 (R): CA 56.660 56.660 56.847 -0.187 RESID 92 (R): CB 30.550 30.550 30.659 -0.109 RESID 92 (R): H 8.461 8.461 8.739 -0.278 RESID 93 (F): N 126.780 126.780 127.667 -0.887 RESID 93 (F): HA 4.057 4.057 4.336 -0.279 RESID 93 (F): C 171.620 171.620 175.201 -3.581 RESID 93 (F): CA 61.010 61.010 59.795 1.215 RESID 93 (F): CB 40.480 40.480 39.959 0.521 RESID 93 (F): H 8.443 8.443 8.713 -0.270 RESID 94 (D): N 110.650 110.650 117.301 -6.651 RESID 94 (D): HA 4.869 4.869 4.916 -0.047 RESID 94 (D): CA 48.530 48.530 52.691 -4.161 RESID 94 (D): H 7.860 7.860 7.654 0.206 RESID 95 (P): HA 3.847 3.847 4.266 -0.419 RESID 95 (P): C 177.650 177.650 176.955 0.695 RESID 95 (P): CA 63.290 63.290 64.380 -1.090 RESID 95 (P): CB 32.090 32.090 32.478 -0.388 RESID 96 (E): N 115.270 115.270 115.869 -0.599 RESID 96 (E): HA 4.225 4.225 4.232 -0.007 RESID 96 (E): C 175.310 175.310 176.123 -0.813 RESID 96 (E): CA 56.170 56.170 56.528 -0.358 RESID 96 (E): CB 30.000 30.000 29.896 0.104 RESID 96 (E): H 7.944 7.944 8.288 -0.344 RESID 97 (N): N 121.610 121.610 117.927 3.683 RESID 97 (N): HA 5.202 5.202 5.080 0.122 RESID 97 (N): CA 49.860 49.860 49.986 -0.126 RESID 97 (N): H 8.190 8.190 7.550 0.640 RESID 98 (P): HA 4.169 4.169 4.448 -0.279 RESID 98 (P): C 176.940 176.940 175.842 1.098 RESID 98 (P): CA 63.290 63.290 63.521 -0.231 RESID 98 (P): CB 32.210 32.210 31.816 0.394 RESID 99 (Q): N 120.230 120.230 119.379 0.851 RESID 99 (Q): HA 4.183 4.183 4.318 -0.135 RESID 99 (Q): C 176.660 176.660 175.185 1.475 RESID 99 (Q): CA 57.080 57.080 55.327 1.753 RESID 99 (Q): CB 28.990 28.990 29.135 -0.145 RESID 99 (Q): H 8.174 8.174 7.675 0.499 RESID 100 (T): N 117.080 117.080 115.533 1.547 RESID 100 (T): HA 4.784 4.784 4.490 0.294 RESID 100 (T): C 174.540 174.540 173.393 1.147 RESID 100 (T): CA 59.870 59.870 59.832 0.038 RESID 100 (T): CB 71.920 71.920 70.848 1.072 RESID 100 (T): H 8.241 8.241 8.352 -0.111 RESID 101 (L): N 120.720 120.720 126.049 -5.329 RESID 101 (L): HA 4.639 4.639 4.877 -0.238 RESID 101 (L): C 177.930 177.930 174.726 3.204 RESID 101 (L): CA 54.660 54.660 54.341 0.319 RESID 101 (L): CB 44.480 44.480 44.483 -0.003 RESID 101 (L): H 8.809 8.809 9.168 -0.359 RESID 102 (R): N 124.040 124.040 126.802 -2.762 RESID 102 (R): HA 4.971 4.971 4.654 0.317 RESID 102 (R): C 174.500 174.500 173.275 1.225 RESID 102 (R): CA 54.710 54.710 54.896 -0.186 RESID 102 (R): CB 32.000 32.000 33.285 -1.285 RESID 102 (R): H 8.327 8.327 9.156 -0.829 RESID 103 (L): N 125.780 125.780 127.463 -1.683 RESID 103 (L): HA 5.370 5.370 5.207 0.163 RESID 103 (L): C 174.660 174.660 175.773 -1.113 RESID 103 (L): CA 54.660 54.660 53.566 1.094 RESID 103 (L): CB 44.780 44.780 43.912 0.868 RESID 103 (L): H 8.825 8.825 8.503 0.322 RESID 104 (E): N 119.100 119.100 120.630 -1.530 RESID 104 (E): HA 4.509 4.509 4.266 0.243 RESID 104 (E): C 175.110 175.110 174.792 0.318 RESID 104 (E): CA 53.440 53.440 53.538 -0.098 RESID 104 (E): CB 34.020 34.020 33.824 0.196 RESID 104 (E): H 8.348 8.348 7.846 0.502 RESID 105 (F): N 121.070 121.070 119.427 1.643 RESID 105 (F): HA 4.611 4.611 4.779 -0.168 RESID 105 (F): C 177.060 177.060 176.625 0.435 RESID 105 (F): CA 61.190 61.190 57.735 3.455 RESID 105 (F): CB 39.180 39.180 39.201 -0.021 RESID 105 (F): H 9.227 9.227 8.457 0.770 RESID 106 (A): N 124.890 124.890 127.932 -3.042 RESID 106 (A): HA 4.425 4.425 4.768 -0.343 RESID 106 (A): C 175.860 175.860 177.351 -1.491 RESID 106 (A): CA 51.280 51.280 52.196 -0.916 RESID 106 (A): CB 19.750 19.750 20.726 -0.976 RESID 106 (A): H 9.567 9.567 8.801 0.766 RESID 107 (K): N 117.510 117.510 119.922 -2.412 RESID 107 (K): HA 4.172 4.172 4.084 0.088 RESID 107 (K): C 176.060 176.060 175.461 0.599 RESID 107 (K): CA 57.150 57.150 58.105 -0.955 RESID 107 (K): CB 32.500 32.500 32.649 -0.149 RESID 107 (K): H 8.581 8.581 8.630 -0.049 RESID 108 (A): N 118.700 118.700 119.926 -1.226 RESID 108 (A): HA 4.374 4.374 4.444 -0.070 RESID 108 (A): C 176.650 176.650 175.617 1.033 RESID 108 (A): CA 50.870 50.870 51.048 -0.178 RESID 108 (A): CB 21.520 21.520 21.357 0.163 RESID 108 (A): H 7.731 7.731 7.527 0.204 RESID 109 (N): N 116.530 116.530 121.820 -5.290 RESID 109 (N): HA 4.973 4.973 4.754 0.219 RESID 109 (N): C 175.940 175.940 174.490 1.450 RESID 109 (N): CA 53.130 53.130 53.517 -0.388 RESID 109 (N): CB 38.670 38.670 38.516 0.154 RESID 109 (N): H 8.936 8.936 8.544 0.392 RESID 110 (T): N 116.260 116.260 118.221 -1.961 RESID 110 (T): HA 4.153 4.153 4.520 -0.367 RESID 110 (T): C 173.240 173.240 172.777 0.463 RESID 110 (T): CA 61.990 61.990 60.042 1.948 RESID 110 (T): CB 69.830 69.830 71.097 -1.267 RESID 110 (T): H 7.437 7.437 8.970 -1.533 RESID 111 (K): N 124.500 124.500 125.622 -1.122 RESID 111 (K): HA 4.247 4.247 4.310 -0.063 RESID 111 (K): C 176.140 176.140 176.614 -0.474 RESID 111 (K): CA 55.930 55.930 56.529 -0.599 RESID 111 (K): CB 32.700 32.700 33.160 -0.459 RESID 111 (K): H 8.248 8.248 8.551 -0.303 RESID 112 (M): N 122.000 122.000 121.966 0.034 RESID 112 (M): HA 4.408 4.408 4.264 0.144 RESID 112 (M): C 175.550 175.550 176.095 -0.545 RESID 112 (M): CA 54.780 54.780 57.377 -2.597 RESID 112 (M): CB 33.280 33.280 32.325 0.955 RESID 112 (M): H 8.290 8.290 8.776 -0.486 RESID 113 (A): N 125.150 125.150 122.510 2.640 RESID 113 (A): HA 4.256 4.256 4.315 -0.059 RESID 113 (A): C 177.580 177.580 176.615 0.965 RESID 113 (A): CA 52.470 52.470 51.476 0.994 RESID 113 (A): CB 19.140 19.140 18.313 0.827 RESID 113 (A): H 8.213 8.213 7.857 0.356 RESID 114 (K): N 120.740 120.740 125.853 -5.113 RESID 114 (K): HA 4.256 4.256 4.188 0.068 RESID 114 (K): C 176.790 176.790 175.948 0.842 RESID 114 (K): CA 56.340 56.340 55.644 0.696 RESID 114 (K): CB 32.870 32.870 31.919 0.951 RESID 114 (K): H 8.261 8.261 8.139 0.122 RESID 115 (S): N 116.780 116.780 122.037 -5.257 RESID 115 (S): HA 4.393 4.393 4.383 0.010 RESID 115 (S): C 174.710 174.710 174.228 0.482 RESID 115 (S): CA 58.410 58.410 58.694 -0.284 RESID 115 (S): CB 63.870 63.870 63.652 0.218 RESID 115 (S): H 8.268 8.268 8.293 -0.025 RESID 116 (K): N 123.210 123.210 125.220 -2.010 RESID 116 (K): HA 4.291 4.291 4.350 -0.059 RESID 116 (K): C 176.400 176.400 176.327 0.073 RESID 116 (K): CA 56.330 56.330 56.321 0.009 RESID 116 (K): CB 32.710 32.710 33.076 -0.366 RESID 116 (K): H 8.346 8.346 8.393 -0.047 RESID 117 (L): N 122.470 122.470 122.371 0.099 RESID 117 (L): HA 4.276 4.276 4.639 -0.363 RESID 117 (L): C 177.080 177.080 177.054 0.026 RESID 117 (L): CA 55.050 55.050 54.270 0.780 RESID 117 (L): CB 42.210 42.210 43.607 -1.397 RESID 117 (L): H 8.093 8.093 8.316 -0.223 N HA C CA CB H RESID 28 (E): 4.790 0.265 0.746 -0.892 0.840 0.201 RESID 29 (E): 1.776 0.174 1.104 -0.712 2.164 0.092 RESID 30 (V): 2.377 -0.165 -0.599 3.914 -0.453 1.254 RESID 31 (R): -0.359 0.228 -2.573 -2.143 -0.941 1.010 RESID 32 (T): -0.970 -0.056 0.224 -0.391 -0.216 -0.152 RESID 33 (L): -1.992 -0.314 -0.643 -1.316 0.549 0.314 RESID 34 (F): 0.915 -0.356 0.373 0.816 1.054 0.040 RESID 35 (V): -0.123 0.232 -1.890 -1.049 1.709 0.329 RESID 36 (S): -1.326 0.093 -1.423 0.283 -0.683 -0.164 RESID 37 (G): -0.433 ----- 1.165 0.225 ----- -0.535 RESID 38 (L): -1.736 -0.247 ----- -0.309 ----- 0.066 RESID 39 (P): ----- 0.151 -0.168 -0.179 -0.270 ----- RESID 40 (V): -4.833 -0.202 0.078 0.225 -0.392 -0.162 RESID 41 (D): -0.739 -0.020 1.129 -0.887 -0.812 -0.110 RESID 42 (I): -2.900 -0.065 -2.085 -0.508 0.456 -0.408 RESID 43 (K): -4.750 0.141 ----- 0.762 ----- -0.635 RESID 44 (P): ----- -0.190 2.038 1.266 -0.106 ----- RESID 45 (R): -1.923 -0.055 -2.055 -0.541 1.086 0.138 RESID 46 (E): -1.407 -0.067 -0.418 0.896 1.447 0.410 RESID 47 (L): -4.012 0.284 -0.593 -0.456 -0.154 -0.504 RESID 48 (Y): -0.399 0.159 -1.201 -0.863 -1.689 -0.971 RESID 49 (L): -0.537 -0.393 -0.510 0.353 1.552 -0.319 RESID 50 (L): -3.755 -0.237 -1.433 -0.363 0.620 -0.519 RESID 51 (F): -3.758 0.205 -1.727 0.053 2.002 -0.543 RESID 52 (R): 1.279 -0.426 ----- -0.130 ----- 0.590 RESID 53 (P): ----- -0.114 -0.013 0.733 -0.700 ----- RESID 54 (F): -2.258 -0.424 0.439 2.367 0.208 0.438 RESID 55 (K): 0.687 -0.074 1.096 0.503 0.690 0.450 RESID 56 (G): 1.566 ----- 1.504 0.410 ----- 0.818 RESID 57 (Y): -1.459 -0.196 0.224 0.537 0.604 0.402 RESID 58 (E): 0.470 0.067 -0.095 -0.641 0.421 -0.369 RESID 59 (G): -1.767 ----- -1.856 0.533 ----- -0.859 RESID 60 (S): -5.130 -0.046 -1.095 0.451 0.650 -0.089 RESID 61 (L): -6.315 -0.098 -1.251 0.644 0.428 -0.172 RESID 62 (I): 0.119 -0.187 -0.016 0.483 -0.091 0.302 RESID 63 (K): -0.061 0.001 0.126 0.045 0.938 0.055 RESID 64 (L): -2.803 0.209 1.226 -1.171 0.702 -0.061 RESID 65 (T): -5.141 -0.020 0.186 0.546 -0.227 0.458 RESID 66 (A): 2.608 0.000 -1.572 -0.654 -0.832 0.399 RESID 67 (R): -4.509 -0.252 -0.261 0.492 -1.415 -0.097 RESID 68 (Q): 3.667 0.228 ----- 0.166 ----- 0.285 RESID 69 (P): ----- 0.068 -1.380 0.286 0.391 ----- RESID 70 (V): -2.123 0.190 -0.488 -0.284 1.678 0.023 RESID 71 (G): -0.045 ----- -1.189 0.618 ----- 0.317 RESID 72 (F): -0.535 0.154 0.372 0.079 0.612 -0.216 RESID 73 (V): -2.574 -0.278 -2.106 -0.632 1.208 -0.450 RESID 74 (I): -0.704 -0.227 -1.406 0.880 -5.879 -0.522 RESID 75 (F): -1.582 -0.098 -0.406 -0.372 2.204 -1.136 RESID 76 (D): -1.658 -0.286 0.375 -0.378 -1.254 0.688 RESID 77 (S): -1.263 -0.143 -1.018 -0.492 0.394 -0.373 RESID 78 (R): 0.613 -0.458 -0.144 1.232 0.163 0.477 RESID 79 (A): -2.268 -0.149 1.573 0.378 0.560 0.025 RESID 80 (G): 0.711 ----- -0.183 0.250 ----- -0.373 RESID 81 (A): -0.515 -0.730 -0.505 -0.737 -0.478 -0.540 RESID 82 (E): 0.754 0.010 -0.980 0.763 0.475 0.483 RESID 83 (A): -2.646 -0.046 1.249 0.243 -0.035 -0.460 RESID 84 (A): -0.918 -1.261 -1.513 -0.619 0.144 -1.448 RESID 85 (K): 0.465 -0.251 -0.716 0.353 0.274 -0.004 RESID 86 (N): -3.875 0.079 1.030 -0.544 -0.214 0.390 RESID 87 (A): 0.053 0.043 0.976 0.361 0.601 0.170 RESID 88 (L): -2.838 0.025 0.067 -0.125 1.996 -0.215 RESID 89 (N): 0.085 -0.367 1.345 2.979 0.915 -0.402 RESID 90 (G): 0.524 ----- 0.735 0.839 ----- -0.196 RESID 91 (I): -5.370 0.213 1.623 1.054 -1.008 0.096 RESID 92 (R): -8.375 0.174 0.029 -0.187 -0.109 -0.278 RESID 93 (F): -0.887 -0.279 -3.581 1.215 0.521 -0.270 RESID 94 (D): -6.651 -0.047 ----- -4.161 ----- 0.206 RESID 95 (P): ----- -0.419 0.695 -1.090 -0.388 ----- RESID 96 (E): -0.599 -0.007 -0.813 -0.358 0.104 -0.344 RESID 97 (N): 3.683 0.122 ----- -0.126 ----- 0.640 RESID 98 (P): ----- -0.279 1.098 -0.231 0.394 ----- RESID 99 (Q): 0.851 -0.135 1.475 1.753 -0.145 0.499 RESID 100 (T): 1.547 0.294 1.147 0.038 1.072 -0.111 RESID 101 (L): -5.329 -0.238 3.204 0.319 -0.003 -0.359 RESID 102 (R): -2.762 0.317 1.225 -0.186 -1.285 -0.829 RESID 103 (L): -1.683 0.163 -1.113 1.094 0.868 0.322 RESID 104 (E): -1.530 0.243 0.318 -0.098 0.196 0.502 RESID 105 (F): 1.643 -0.168 0.435 3.455 -0.021 0.770 RESID 106 (A): -3.042 -0.343 -1.491 -0.916 -0.976 0.766 RESID 107 (K): -2.412 0.088 0.599 -0.955 -0.149 -0.049 RESID 108 (A): -1.226 -0.070 1.033 -0.178 0.163 0.204 RESID 109 (N): -5.290 0.219 1.450 -0.388 0.154 0.392 RESID 110 (T): -1.961 -0.367 0.463 1.948 -1.267 -1.533 RESID 111 (K): -1.122 -0.063 -0.474 -0.599 -0.459 -0.303 RESID 112 (M): 0.034 0.144 -0.545 -2.597 0.955 -0.486 RESID 113 (A): 2.640 -0.059 0.965 0.994 0.827 0.356 RESID 114 (K): -5.113 0.068 0.842 0.696 0.951 0.122 RESID 115 (S): -5.257 0.010 0.482 -0.284 0.218 -0.025 RESID 116 (K): -2.010 -0.059 0.073 0.009 -0.366 -0.047 RESID 117 (L): 0.099 -0.363 0.026 0.780 -1.397 -0.223 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 84 Average Difference: 1.376 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 97 Average Difference: 0.052 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 85 Average Difference: 0.064 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 91 Average Difference: -0.096 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 79 Average Difference: -0.156 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 84 Average Difference: 0.028 +/- 0.508 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.430 -0.064 RESID 27 (E): C 176.230 176.230 177.433 -1.203 RESID 27 (E): CA 56.240 56.240 56.474 -0.234 RESID 27 (E): CB 30.720 30.720 30.787 -0.067 RESID 28 (E): N 122.500 122.500 121.559 0.941 RESID 28 (E): HA 4.262 4.262 4.369 -0.107 RESID 28 (E): C 175.860 175.860 175.227 0.633 RESID 28 (E): CA 56.360 56.360 55.821 0.539 RESID 28 (E): CB 30.510 30.510 29.106 1.404 RESID 28 (E): H 8.521 8.521 8.433 0.088 RESID 29 (E): N 123.290 123.290 122.455 0.835 RESID 29 (E): HA 4.231 4.231 4.160 0.071 RESID 29 (E): C 176.740 176.740 175.907 0.833 RESID 29 (E): CA 56.360 56.360 56.056 0.305 RESID 29 (E): CB 30.840 30.840 30.304 0.536 RESID 29 (E): H 8.521 8.521 7.986 0.535 RESID 30 (V): N 125.640 125.640 123.609 2.031 RESID 30 (V): HA 3.807 3.807 4.092 -0.285 RESID 30 (V): C 175.110 175.110 175.756 -0.646 RESID 30 (V): CA 65.080 65.080 63.228 1.852 RESID 30 (V): CB 31.330 31.330 30.362 0.968 RESID 30 (V): H 8.715 8.715 8.500 0.215 RESID 31 (R): N 124.730 124.730 124.032 0.698 RESID 31 (R): HA 4.674 4.674 4.892 -0.218 RESID 31 (R): C 172.600 172.600 175.725 -3.125 RESID 31 (R): CA 54.580 54.580 55.559 -0.979 RESID 31 (R): CB 29.750 29.750 32.138 -2.388 RESID 31 (R): H 9.378 9.378 9.355 0.023 RESID 32 (T): N 115.380 115.380 119.666 -4.286 RESID 32 (T): HA 5.471 5.471 5.481 -0.010 RESID 32 (T): C 173.810 173.810 173.597 0.213 RESID 32 (T): CA 61.250 61.250 63.064 -1.814 RESID 32 (T): CB 71.360 71.360 70.115 1.245 RESID 32 (T): H 7.144 7.144 8.310 -1.166 RESID 33 (L): N 124.600 124.600 127.743 -3.143 RESID 33 (L): HA 4.927 4.927 5.148 -0.221 RESID 33 (L): C 174.960 174.960 175.634 -0.674 RESID 33 (L): CA 52.890 52.890 53.931 -1.041 RESID 33 (L): CB 44.910 44.910 44.195 0.715 RESID 33 (L): H 9.701 9.701 9.376 0.325 RESID 34 (F): N 122.600 122.600 121.551 1.049 RESID 34 (F): HA 5.089 5.089 5.239 -0.150 RESID 34 (F): C 174.530 174.530 174.154 0.376 RESID 34 (F): CA 55.740 55.740 55.035 0.705 RESID 34 (F): CB 41.410 41.410 39.772 1.638 RESID 34 (F): H 9.411 9.411 9.295 0.116 RESID 35 (V): N 127.050 127.050 128.126 -1.076 RESID 35 (V): HA 4.726 4.726 4.421 0.305 RESID 35 (V): C 173.520 173.520 175.592 -2.072 RESID 35 (V): CA 60.650 60.650 61.959 -1.309 RESID 35 (V): CB 34.170 34.170 31.903 2.267 RESID 35 (V): H 8.878 8.878 8.710 0.168 RESID 36 (S): N 120.260 120.260 121.745 -1.485 RESID 36 (S): HA 4.876 4.876 4.741 0.135 RESID 36 (S): C 173.170 173.170 174.865 -1.695 RESID 36 (S): CA 56.700 56.700 56.373 0.327 RESID 36 (S): CB 65.440 65.440 65.957 -0.517 RESID 36 (S): H 8.964 8.964 8.904 0.060 RESID 37 (G): N 108.690 108.690 108.042 0.648 RESID 37 (G): C 174.150 174.150 173.075 1.075 RESID 37 (G): CA 45.530 45.530 45.251 0.279 RESID 37 (G): H 8.567 8.567 8.368 0.199 RESID 38 (L): N 118.640 118.640 120.998 -2.358 RESID 38 (L): HA 3.901 3.901 4.091 -0.190 RESID 38 (L): CA 51.410 51.410 51.386 0.024 RESID 38 (L): H 7.426 7.426 7.733 -0.307 RESID 39 (P): HA 4.550 4.550 4.264 0.286 RESID 39 (P): C 177.540 177.540 177.876 -0.336 RESID 39 (P): CA 62.130 62.130 62.428 -0.298 RESID 39 (P): CB 32.210 32.210 32.360 -0.150 RESID 40 (V): N 114.990 114.990 119.795 -4.805 RESID 40 (V): HA 3.684 3.684 3.772 -0.088 RESID 40 (V): C 175.650 175.650 175.768 -0.118 RESID 40 (V): CA 64.460 64.460 63.645 0.815 RESID 40 (V): CB 31.730 31.730 31.780 -0.050 RESID 40 (V): H 8.311 8.311 8.678 -0.367 RESID 41 (D): N 117.410 117.410 118.007 -0.597 RESID 41 (D): HA 4.684 4.684 4.646 0.038 RESID 41 (D): C 176.140 176.140 176.466 -0.326 RESID 41 (D): CA 51.800 51.800 52.767 -0.967 RESID 41 (D): CB 39.680 39.680 40.780 -1.100 RESID 41 (D): H 7.809 7.809 7.834 -0.025 RESID 42 (I): N 119.180 119.180 122.610 -3.430 RESID 42 (I): HA 4.084 4.084 4.114 -0.030 RESID 42 (I): C 173.940 173.940 175.270 -1.330 RESID 42 (I): CA 60.770 60.770 62.483 -1.713 RESID 42 (I): CB 38.740 38.740 37.544 1.196 RESID 42 (I): H 7.098 7.098 7.668 -0.570 RESID 43 (K): N 126.520 126.520 131.797 -5.277 RESID 43 (K): HA 4.993 4.993 4.993 -0.000 RESID 43 (K): CA 53.600 53.600 52.496 1.103 RESID 43 (K): H 8.963 8.963 9.461 -0.498 RESID 44 (P): HA 4.100 4.100 4.300 -0.200 RESID 44 (P): C 180.110 180.110 178.062 2.048 RESID 44 (P): CA 66.690 66.690 65.300 1.390 RESID 44 (P): CB 31.810 31.810 32.055 -0.245 RESID 45 (R): N 115.440 115.440 117.396 -1.956 RESID 45 (R): HA 4.243 4.243 4.181 0.062 RESID 45 (R): C 176.200 176.200 178.467 -2.267 RESID 45 (R): CA 58.550 58.550 58.888 -0.338 RESID 45 (R): CB 30.420 30.420 28.842 1.578 RESID 45 (R): H 8.922 8.922 8.679 0.243 RESID 46 (E): N 119.720 119.720 120.528 -0.808 RESID 46 (E): HA 4.038 4.038 4.143 -0.105 RESID 46 (E): C 178.820 178.820 178.638 0.182 RESID 46 (E): CA 60.210 60.210 59.146 1.064 RESID 46 (E): CB 30.880 30.880 28.289 2.591 RESID 46 (E): H 8.340 8.340 8.277 0.063 RESID 47 (L): N 115.570 115.570 121.226 -5.656 RESID 47 (L): HA 4.373 4.373 4.132 0.241 RESID 47 (L): C 178.380 178.380 179.198 -0.818 RESID 47 (L): CA 57.520 57.520 57.738 -0.218 RESID 47 (L): CB 41.680 41.680 41.652 0.028 RESID 47 (L): H 7.196 7.196 7.658 -0.462 RESID 48 (Y): N 119.670 119.670 120.273 -0.603 RESID 48 (Y): HA 4.209 4.209 4.061 0.148 RESID 48 (Y): C 176.380 176.380 177.622 -1.242 RESID 48 (Y): CA 60.630 60.630 61.919 -1.288 RESID 48 (Y): CB 36.630 36.630 38.469 -1.839 RESID 48 (Y): H 6.816 6.816 8.307 -1.491 RESID 49 (L): N 118.190 118.190 117.738 0.452 RESID 49 (L): HA 3.202 3.202 3.770 -0.568 RESID 49 (L): C 179.030 179.030 178.703 0.327 RESID 49 (L): CA 57.740 57.740 57.381 0.359 RESID 49 (L): CB 43.230 43.230 41.932 1.298 RESID 49 (L): H 8.129 8.129 8.220 -0.091 RESID 50 (L): N 117.130 117.130 119.992 -2.862 RESID 50 (L): HA 3.710 3.710 4.013 -0.303 RESID 50 (L): C 176.420 176.420 177.855 -1.435 RESID 50 (L): CA 57.290 57.290 57.713 -0.423 RESID 50 (L): CB 42.640 42.640 42.232 0.408 RESID 50 (L): H 7.543 7.543 7.603 -0.060 RESID 51 (F): N 110.420 110.420 114.855 -4.435 RESID 51 (F): HA 4.660 4.660 4.273 0.387 RESID 51 (F): C 175.110 175.110 178.073 -2.963 RESID 51 (F): CA 59.640 59.640 60.094 -0.454 RESID 51 (F): CB 40.250 40.250 38.327 1.923 RESID 51 (F): H 7.439 7.439 8.071 -0.632 RESID 52 (R): N 120.680 120.680 120.110 0.570 RESID 52 (R): HA 3.743 3.743 4.168 -0.425 RESID 52 (R): CA 59.920 59.920 60.380 -0.460 RESID 52 (R): H 7.865 7.865 7.380 0.485 RESID 53 (P): HA 4.202 4.202 4.311 -0.109 RESID 53 (P): C 176.600 176.600 176.710 -0.110 RESID 53 (P): CA 64.540 64.540 63.934 0.606 RESID 53 (P): CB 30.960 30.960 31.647 -0.687 RESID 54 (F): N 117.470 117.470 119.697 -2.227 RESID 54 (F): HA 4.256 4.256 4.583 -0.327 RESID 54 (F): C 175.500 175.500 175.192 0.308 RESID 54 (F): CA 59.200 59.200 56.922 2.278 RESID 54 (F): CB 38.680 38.680 38.054 0.626 RESID 54 (F): H 7.943 7.943 7.740 0.203 RESID 55 (K): N 126.460 126.460 125.505 0.955 RESID 55 (K): HA 4.153 4.153 4.247 -0.094 RESID 55 (K): C 177.900 177.900 177.048 0.852 RESID 55 (K): CA 58.040 58.040 57.890 0.150 RESID 55 (K): CB 32.530 32.530 31.584 0.946 RESID 55 (K): H 8.571 8.571 8.063 0.508 RESID 56 (G): N 112.780 112.780 110.897 1.883 RESID 56 (G): C 174.830 174.830 174.133 0.697 RESID 56 (G): CA 45.150 45.150 44.897 0.253 RESID 56 (G): H 9.045 9.045 8.483 0.562 RESID 57 (Y): N 121.700 121.700 123.739 -2.039 RESID 57 (Y): HA 3.076 3.076 3.961 -0.885 RESID 57 (Y): C 175.260 175.260 175.231 0.029 RESID 57 (Y): CA 59.650 59.650 59.146 0.504 RESID 57 (Y): CB 38.190 38.190 38.152 0.038 RESID 57 (Y): H 7.560 7.560 8.357 -0.797 RESID 58 (E): N 128.500 128.500 128.178 0.322 RESID 58 (E): HA 4.268 4.268 4.259 0.009 RESID 58 (E): C 175.700 175.700 175.754 -0.054 RESID 58 (E): CA 56.340 56.340 57.221 -0.881 RESID 58 (E): CB 31.730 31.730 31.217 0.513 RESID 58 (E): H 8.356 8.356 8.536 -0.180 RESID 59 (G): N 104.920 104.920 106.767 -1.847 RESID 59 (G): C 170.310 170.310 171.889 -1.579 RESID 59 (G): CA 45.530 45.530 44.972 0.558 RESID 59 (G): H 6.411 6.411 7.313 -0.902 RESID 60 (S): N 110.020 110.020 115.176 -5.156 RESID 60 (S): HA 5.468 5.468 5.140 0.328 RESID 60 (S): C 172.470 172.470 173.386 -0.916 RESID 60 (S): CA 57.170 57.170 57.074 0.096 RESID 60 (S): CB 66.610 66.610 66.316 0.294 RESID 60 (S): H 8.280 8.280 8.253 0.027 RESID 61 (L): N 118.490 118.490 125.903 -7.413 RESID 61 (L): HA 4.743 4.743 4.722 0.021 RESID 61 (L): C 174.600 174.600 175.262 -0.662 RESID 61 (L): CA 54.680 54.680 54.486 0.194 RESID 61 (L): CB 45.380 45.380 44.864 0.516 RESID 61 (L): H 8.953 8.953 9.038 -0.085 RESID 62 (I): N 120.760 120.760 124.190 -3.430 RESID 62 (I): HA 4.917 4.917 4.825 0.092 RESID 62 (I): C 175.600 175.600 175.797 -0.197 RESID 62 (I): CA 59.490 59.490 60.196 -0.706 RESID 62 (I): CB 39.920 39.920 39.369 0.551 RESID 62 (I): H 8.639 8.639 8.554 0.085 RESID 63 (K): N 127.240 127.240 127.744 -0.504 RESID 63 (K): HA 4.702 4.702 4.731 -0.029 RESID 63 (K): C 174.700 174.700 174.622 0.078 RESID 63 (K): CA 54.550 54.550 54.477 0.073 RESID 63 (K): CB 35.490 35.490 35.899 -0.409 RESID 63 (K): H 9.145 9.145 9.041 0.104 RESID 64 (L): N 124.700 124.700 126.082 -1.382 RESID 64 (L): HA 4.702 4.702 4.625 0.077 RESID 64 (L): C 177.470 177.470 176.692 0.778 RESID 64 (L): CA 54.590 54.590 54.822 -0.232 RESID 64 (L): CB 42.420 42.420 41.387 1.033 RESID 64 (L): H 8.648 8.648 8.650 -0.002 RESID 65 (T): N 116.860 116.860 120.871 -4.011 RESID 65 (T): HA 4.521 4.521 4.519 0.002 RESID 65 (T): C 174.160 174.160 175.148 -0.988 RESID 65 (T): CA 60.990 60.990 61.155 -0.165 RESID 65 (T): CB 70.630 70.630 71.405 -0.775 RESID 65 (T): H 8.330 8.330 7.836 0.494 RESID 66 (A): N 127.310 127.310 128.860 -1.550 RESID 66 (A): HA 4.170 4.170 4.103 0.067 RESID 66 (A): C 177.060 177.060 178.162 -1.102 RESID 66 (A): CA 53.590 53.590 54.899 -1.309 RESID 66 (A): CB 18.060 18.060 18.679 -0.619 RESID 66 (A): H 8.834 8.834 8.645 0.189 RESID 67 (R): N 113.660 113.660 115.585 -1.925 RESID 67 (R): HA 4.064 4.064 4.406 -0.342 RESID 67 (R): C 175.400 175.400 174.815 0.585 RESID 67 (R): CA 57.310 57.310 55.877 1.433 RESID 67 (R): CB 29.770 29.770 30.943 -1.173 RESID 67 (R): H 8.335 8.335 8.272 0.063 RESID 68 (Q): N 118.790 118.790 117.092 1.698 RESID 68 (Q): HA 4.815 4.815 4.914 -0.099 RESID 68 (Q): CA 53.280 53.280 53.309 -0.029 RESID 68 (Q): H 7.832 7.832 7.626 0.206 RESID 69 (P): HA 4.846 4.846 4.777 0.069 RESID 69 (P): C 175.480 175.480 176.603 -1.123 RESID 69 (P): CA 62.900 62.900 62.647 0.253 RESID 69 (P): CB 32.450 32.450 31.650 0.800 RESID 70 (V): N 117.700 117.700 122.336 -4.636 RESID 70 (V): HA 4.542 4.542 4.244 0.298 RESID 70 (V): C 174.470 174.470 175.176 -0.706 RESID 70 (V): CA 60.040 60.040 60.710 -0.670 RESID 70 (V): CB 34.920 34.920 32.527 2.393 RESID 70 (V): H 8.722 8.722 8.572 0.150 RESID 71 (G): N 107.930 107.930 109.907 -1.977 RESID 71 (G): C 171.000 171.000 172.696 -1.696 RESID 71 (G): CA 43.990 43.990 43.840 0.151 RESID 71 (G): H 8.716 8.716 8.459 0.257 RESID 72 (F): N 119.400 119.400 126.128 -6.728 RESID 72 (F): HA 5.635 5.635 5.191 0.444 RESID 72 (F): C 175.350 175.350 175.242 0.108 RESID 72 (F): CA 56.830 56.830 57.396 -0.566 RESID 72 (F): CB 42.110 42.110 39.395 2.715 RESID 72 (F): H 8.934 8.934 9.245 -0.311 RESID 73 (V): N 122.000 122.000 125.371 -3.371 RESID 73 (V): HA 4.563 4.563 4.495 0.068 RESID 73 (V): C 172.930 172.930 174.747 -1.817 RESID 73 (V): CA 60.760 60.760 61.279 -0.519 RESID 73 (V): CB 34.570 34.570 32.258 2.312 RESID 73 (V): H 8.934 8.934 9.208 -0.274 RESID 74 (I): N 128.000 128.000 127.833 0.167 RESID 74 (I): HA 4.867 4.867 4.818 0.049 RESID 74 (I): C 173.700 173.700 173.917 -0.217 RESID 74 (I): CA 60.880 60.880 59.483 1.397 RESID 74 (I): CB 33.400 33.400 39.472 -6.072 RESID 74 (I): H 8.702 8.702 8.489 0.213 RESID 75 (F): N 125.200 125.200 127.531 -2.331 RESID 75 (F): HA 5.147 5.147 5.213 -0.066 RESID 75 (F): C 175.880 175.880 175.969 -0.089 RESID 75 (F): CA 56.220 56.220 57.213 -0.993 RESID 75 (F): CB 44.680 44.680 41.836 2.844 RESID 75 (F): H 8.200 8.200 9.084 -0.884 RESID 76 (D): N 119.150 119.150 120.275 -1.125 RESID 76 (D): HA 4.277 4.277 4.415 -0.138 RESID 76 (D): C 176.020 176.020 175.498 0.522 RESID 76 (D): CA 55.580 55.580 57.247 -1.667 RESID 76 (D): CB 40.520 40.520 42.010 -1.490 RESID 76 (D): H 9.400 9.400 9.143 0.257 RESID 77 (S): N 111.280 111.280 108.747 2.533 RESID 77 (S): HA 4.683 4.683 4.791 -0.108 RESID 77 (S): C 173.670 173.670 174.709 -1.039 RESID 77 (S): CA 56.620 56.620 57.095 -0.475 RESID 77 (S): CB 66.470 66.470 67.135 -0.665 RESID 77 (S): H 7.804 7.804 7.703 0.101 RESID 78 (R): N 125.240 125.240 121.560 3.680 RESID 78 (R): HA 4.030 4.030 4.633 -0.603 RESID 78 (R): C 177.710 177.710 177.943 -0.233 RESID 78 (R): CA 59.870 59.870 58.865 1.005 RESID 78 (R): CB 29.800 29.800 29.503 0.297 RESID 78 (R): H 9.348 9.348 9.002 0.346 RESID 79 (A): N 120.700 120.700 122.014 -1.314 RESID 79 (A): HA 4.200 4.200 4.292 -0.092 RESID 79 (A): C 181.360 181.360 179.545 1.815 RESID 79 (A): CA 55.280 55.280 54.767 0.513 RESID 79 (A): CB 18.150 18.150 17.995 0.155 RESID 79 (A): H 8.660 8.660 8.360 0.300 RESID 80 (G): N 107.500 107.500 106.216 1.284 RESID 80 (G): C 175.710 175.710 175.584 0.126 RESID 80 (G): CA 46.790 46.790 46.078 0.712 RESID 80 (G): H 8.161 8.161 8.202 -0.041 RESID 81 (A): N 124.650 124.650 125.082 -0.432 RESID 81 (A): HA 2.576 2.576 3.197 -0.621 RESID 81 (A): C 178.570 178.570 178.972 -0.402 RESID 81 (A): CA 54.220 54.220 54.789 -0.569 RESID 81 (A): CB 18.180 18.180 18.651 -0.471 RESID 81 (A): H 7.298 7.298 8.046 -0.748 RESID 82 (E): N 118.890 118.890 118.085 0.805 RESID 82 (E): HA 3.731 3.731 3.750 -0.019 RESID 82 (E): C 177.800 177.800 178.464 -0.664 RESID 82 (E): CA 59.560 59.560 59.116 0.444 RESID 82 (E): CB 29.860 29.860 29.299 0.561 RESID 82 (E): H 8.930 8.930 8.498 0.432 RESID 83 (A): N 119.410 119.410 121.844 -2.434 RESID 83 (A): HA 4.117 4.117 4.098 0.019 RESID 83 (A): C 180.810 180.810 179.578 1.232 RESID 83 (A): CA 54.890 54.890 54.672 0.218 RESID 83 (A): CB 18.150 18.150 18.046 0.104 RESID 83 (A): H 7.572 7.572 7.567 0.005 RESID 84 (A): N 120.280 120.280 121.050 -0.770 RESID 84 (A): HA 3.140 3.140 4.275 -1.135 RESID 84 (A): C 178.010 178.010 179.295 -1.285 RESID 84 (A): CA 54.730 54.730 54.934 -0.203 RESID 84 (A): CB 18.710 18.710 18.103 0.607 RESID 84 (A): H 6.950 6.950 7.714 -0.764 RESID 85 (K): N 118.040 118.040 119.011 -0.971 RESID 85 (K): HA 3.588 3.588 3.806 -0.218 RESID 85 (K): C 177.700 177.700 178.571 -0.871 RESID 85 (K): CA 59.560 59.560 59.761 -0.201 RESID 85 (K): CB 32.090 32.090 32.169 -0.079 RESID 85 (K): H 8.042 8.042 8.184 -0.142 RESID 86 (N): N 114.630 114.630 116.674 -2.044 RESID 86 (N): HA 4.473 4.473 4.708 -0.235 RESID 86 (N): C 177.320 177.320 176.273 1.047 RESID 86 (N): CA 55.070 55.070 55.308 -0.238 RESID 86 (N): CB 37.990 37.990 38.190 -0.200 RESID 86 (N): H 8.087 8.087 8.143 -0.056 RESID 87 (A): N 120.200 120.200 120.694 -0.494 RESID 87 (A): HA 4.307 4.307 4.301 0.006 RESID 87 (A): C 179.630 179.630 178.560 1.070 RESID 87 (A): CA 54.300 54.300 53.965 0.335 RESID 87 (A): CB 20.180 20.180 19.521 0.659 RESID 87 (A): H 7.557 7.557 7.464 0.093 RESID 88 (L): N 114.210 114.210 116.645 -2.435 RESID 88 (L): HA 4.413 4.413 4.497 -0.084 RESID 88 (L): C 176.580 176.580 176.801 -0.221 RESID 88 (L): CA 54.410 54.410 54.645 -0.235 RESID 88 (L): CB 44.330 44.330 42.874 1.456 RESID 88 (L): H 7.561 7.561 7.788 -0.227 RESID 89 (N): N 117.970 117.970 118.218 -0.248 RESID 89 (N): HA 4.256 4.256 4.570 -0.314 RESID 89 (N): C 177.700 177.700 176.600 1.100 RESID 89 (N): CA 55.990 55.990 54.343 1.647 RESID 89 (N): CB 38.570 38.570 38.232 0.338 RESID 89 (N): H 7.550 7.550 8.124 -0.574 RESID 90 (G): N 112.220 112.220 112.118 0.102 RESID 90 (G): C 174.360 174.360 173.425 0.935 RESID 90 (G): CA 45.760 45.760 44.737 1.023 RESID 90 (G): H 8.734 8.734 9.103 -0.369 RESID 91 (I): N 115.840 115.840 121.839 -5.999 RESID 91 (I): HA 4.476 4.476 4.261 0.215 RESID 91 (I): C 175.940 175.940 174.560 1.380 RESID 91 (I): CA 60.520 60.520 59.828 0.692 RESID 91 (I): CB 39.020 39.020 39.638 -0.618 RESID 91 (I): H 7.518 7.518 7.772 -0.254 RESID 92 (R): N 120.160 120.160 127.182 -7.022 RESID 92 (R): HA 4.477 4.477 4.268 0.209 RESID 92 (R): C 175.840 175.840 176.248 -0.408 RESID 92 (R): CA 56.660 56.660 57.060 -0.400 RESID 92 (R): CB 30.550 30.550 30.648 -0.098 RESID 92 (R): H 8.461 8.461 8.766 -0.305 RESID 93 (F): N 126.780 126.780 125.191 1.589 RESID 93 (F): HA 4.057 4.057 4.299 -0.242 RESID 93 (F): C 171.620 171.620 175.124 -3.504 RESID 93 (F): CA 61.010 61.010 59.979 1.031 RESID 93 (F): CB 40.480 40.480 39.889 0.591 RESID 93 (F): H 8.443 8.443 8.604 -0.161 RESID 94 (D): N 110.650 110.650 116.565 -5.915 RESID 94 (D): HA 4.869 4.869 4.949 -0.080 RESID 94 (D): CA 48.530 48.530 51.910 -3.380 RESID 94 (D): H 7.860 7.860 7.827 0.033 RESID 95 (P): HA 3.847 3.847 4.215 -0.368 RESID 95 (P): C 177.650 177.650 177.860 -0.210 RESID 95 (P): CA 63.290 63.290 65.078 -1.788 RESID 95 (P): CB 32.090 32.090 32.379 -0.289 RESID 96 (E): N 115.270 115.270 116.690 -1.420 RESID 96 (E): HA 4.225 4.225 4.309 -0.084 RESID 96 (E): C 175.310 175.310 175.920 -0.610 RESID 96 (E): CA 56.170 56.170 55.793 0.377 RESID 96 (E): CB 30.000 30.000 29.946 0.054 RESID 96 (E): H 7.944 7.944 8.505 -0.561 RESID 97 (N): N 121.610 121.610 118.910 2.700 RESID 97 (N): HA 5.202 5.202 5.000 0.202 RESID 97 (N): CA 49.860 49.860 49.552 0.308 RESID 97 (N): H 8.190 8.190 7.603 0.587 RESID 98 (P): HA 4.169 4.169 4.326 -0.157 RESID 98 (P): C 176.940 176.940 176.446 0.494 RESID 98 (P): CA 63.290 63.290 63.970 -0.680 RESID 98 (P): CB 32.210 32.210 32.087 0.123 RESID 99 (Q): N 120.230 120.230 121.044 -0.814 RESID 99 (Q): HA 4.183 4.183 4.202 -0.019 RESID 99 (Q): C 176.660 176.660 175.079 1.581 RESID 99 (Q): CA 57.080 57.080 55.704 1.376 RESID 99 (Q): CB 28.990 28.990 28.526 0.464 RESID 99 (Q): H 8.174 8.174 7.833 0.341 RESID 100 (T): N 117.080 117.080 115.745 1.335 RESID 100 (T): HA 4.784 4.784 4.492 0.292 RESID 100 (T): C 174.540 174.540 173.851 0.689 RESID 100 (T): CA 59.870 59.870 59.597 0.273 RESID 100 (T): CB 71.920 71.920 70.921 0.998 RESID 100 (T): H 8.241 8.241 8.085 0.156 RESID 101 (L): N 120.720 120.720 124.982 -4.262 RESID 101 (L): HA 4.639 4.639 5.071 -0.432 RESID 101 (L): C 177.930 177.930 175.914 2.016 RESID 101 (L): CA 54.660 54.660 54.740 -0.080 RESID 101 (L): CB 44.480 44.480 41.767 2.713 RESID 101 (L): H 8.809 8.809 9.190 -0.381 RESID 102 (R): N 124.040 124.040 124.381 -0.341 RESID 102 (R): HA 4.971 4.971 4.588 0.383 RESID 102 (R): C 174.500 174.500 174.363 0.137 RESID 102 (R): CA 54.710 54.710 54.401 0.309 RESID 102 (R): CB 32.000 32.000 31.182 0.818 RESID 102 (R): H 8.327 8.327 8.719 -0.392 RESID 103 (L): N 125.780 125.780 125.769 0.011 RESID 103 (L): HA 5.370 5.370 5.077 0.293 RESID 103 (L): C 174.660 174.660 176.448 -1.788 RESID 103 (L): CA 54.660 54.660 53.765 0.895 RESID 103 (L): CB 44.780 44.780 43.747 1.033 RESID 103 (L): H 8.825 8.825 8.587 0.238 RESID 104 (E): N 119.100 119.100 120.648 -1.548 RESID 104 (E): HA 4.509 4.509 4.347 0.162 RESID 104 (E): C 175.110 175.110 174.459 0.651 RESID 104 (E): CA 53.440 53.440 53.538 -0.098 RESID 104 (E): CB 34.020 34.020 33.563 0.457 RESID 104 (E): H 8.348 8.348 8.014 0.334 RESID 105 (F): N 121.070 121.070 120.491 0.579 RESID 105 (F): HA 4.611 4.611 4.732 -0.121 RESID 105 (F): C 177.060 177.060 176.425 0.635 RESID 105 (F): CA 61.190 61.190 59.577 1.613 RESID 105 (F): CB 39.180 39.180 39.702 -0.522 RESID 105 (F): H 9.227 9.227 8.621 0.606 RESID 106 (A): N 124.890 124.890 128.173 -3.283 RESID 106 (A): HA 4.425 4.425 4.810 -0.385 RESID 106 (A): C 175.860 175.860 177.309 -1.449 RESID 106 (A): CA 51.280 51.280 51.945 -0.665 RESID 106 (A): CB 19.750 19.750 20.276 -0.527 RESID 106 (A): H 9.567 9.567 8.934 0.633 RESID 107 (K): N 117.510 117.510 121.987 -4.477 RESID 107 (K): HA 4.172 4.172 4.297 -0.125 RESID 107 (K): C 176.060 176.060 175.479 0.581 RESID 107 (K): CA 57.150 57.150 57.141 0.009 RESID 107 (K): CB 32.500 32.500 32.562 -0.062 RESID 107 (K): H 8.581 8.581 8.811 -0.230 RESID 108 (A): N 118.700 118.700 121.387 -2.687 RESID 108 (A): HA 4.374 4.374 4.405 -0.031 RESID 108 (A): C 176.650 176.650 175.527 1.123 RESID 108 (A): CA 50.870 50.870 51.560 -0.690 RESID 108 (A): CB 21.520 21.520 20.436 1.084 RESID 108 (A): H 7.731 7.731 7.572 0.159 RESID 109 (N): N 116.530 116.530 118.780 -2.250 RESID 109 (N): HA 4.973 4.973 4.738 0.235 RESID 109 (N): C 175.940 175.940 175.001 0.939 RESID 109 (N): CA 53.130 53.130 52.732 0.398 RESID 109 (N): CB 38.670 38.670 39.176 -0.506 RESID 109 (N): H 8.936 8.936 8.423 0.513 RESID 110 (T): N 116.260 116.260 115.590 0.670 RESID 110 (T): HA 4.153 4.153 4.483 -0.330 RESID 110 (T): C 173.240 173.240 172.989 0.251 RESID 110 (T): CA 61.990 61.990 60.811 1.179 RESID 110 (T): CB 69.830 69.830 69.979 -0.149 RESID 110 (T): H 7.437 7.437 8.722 -1.285 RESID 111 (K): N 124.500 124.500 125.934 -1.434 RESID 111 (K): HA 4.247 4.247 4.508 -0.261 RESID 111 (K): C 176.140 176.140 176.510 -0.370 RESID 111 (K): CA 55.930 55.930 55.142 0.788 RESID 111 (K): CB 32.700 32.700 34.398 -1.698 RESID 111 (K): H 8.248 8.248 8.302 -0.054 RESID 112 (M): N 122.000 122.000 121.371 0.629 RESID 112 (M): HA 4.408 4.408 4.409 -0.001 RESID 112 (M): C 175.550 175.550 176.015 -0.465 RESID 112 (M): CA 54.780 54.780 55.652 -0.872 RESID 112 (M): CB 33.280 33.280 32.685 0.595 RESID 112 (M): H 8.290 8.290 8.595 -0.305 RESID 113 (A): N 125.150 125.150 122.148 3.002 RESID 113 (A): HA 4.256 4.256 4.456 -0.200 RESID 113 (A): C 177.580 177.580 176.235 1.345 RESID 113 (A): CA 52.470 52.470 50.791 1.679 RESID 113 (A): CB 19.140 19.140 19.565 -0.425 RESID 113 (A): H 8.213 8.213 7.573 0.640 RESID 114 (K): N 120.740 120.740 125.420 -4.680 RESID 114 (K): HA 4.256 4.256 4.165 0.091 RESID 114 (K): C 176.790 176.790 175.892 0.898 RESID 114 (K): CA 56.340 56.340 56.663 -0.323 RESID 114 (K): CB 32.870 32.870 32.620 0.250 RESID 114 (K): H 8.261 8.261 8.675 -0.414 RESID 115 (S): N 116.780 116.780 122.629 -5.849 RESID 115 (S): HA 4.393 4.393 4.401 -0.008 RESID 115 (S): C 174.710 174.710 174.326 0.384 RESID 115 (S): CA 58.410 58.410 58.360 0.050 RESID 115 (S): CB 63.870 63.870 63.028 0.842 RESID 115 (S): H 8.268 8.268 8.572 -0.304 RESID 116 (K): N 123.210 123.210 126.172 -2.962 RESID 116 (K): HA 4.291 4.291 4.296 -0.005 RESID 116 (K): C 176.400 176.400 176.899 -0.499 RESID 116 (K): CA 56.330 56.330 56.544 -0.214 RESID 116 (K): CB 32.710 32.710 33.166 -0.457 RESID 116 (K): H 8.346 8.346 8.492 -0.146 RESID 117 (L): N 122.470 122.470 122.677 -0.207 RESID 117 (L): HA 4.276 4.276 4.334 -0.058 RESID 117 (L): C 177.080 177.080 177.269 -0.189 RESID 117 (L): CA 55.050 55.050 56.335 -1.285 RESID 117 (L): CB 42.210 42.210 42.250 -0.040 RESID 117 (L): H 8.093 8.093 8.733 -0.640 N HA C CA CB H RESID 28 (E): 0.941 -0.107 0.633 0.539 1.404 0.088 RESID 29 (E): 0.835 0.071 0.833 0.305 0.536 0.535 RESID 30 (V): 2.031 -0.285 -0.646 1.852 0.968 0.215 RESID 31 (R): 0.698 -0.218 -3.125 -0.979 -2.388 0.023 RESID 32 (T): -4.286 -0.010 0.213 -1.814 1.245 -1.166 RESID 33 (L): -3.143 -0.221 -0.674 -1.041 0.715 0.325 RESID 34 (F): 1.049 -0.150 0.376 0.705 1.638 0.116 RESID 35 (V): -1.076 0.305 -2.072 -1.309 2.267 0.168 RESID 36 (S): -1.485 0.135 -1.695 0.327 -0.517 0.060 RESID 37 (G): 0.648 ----- 1.075 0.279 ----- 0.199 RESID 38 (L): -2.358 -0.190 ----- 0.024 ----- -0.307 RESID 39 (P): ----- 0.286 -0.336 -0.298 -0.150 ----- RESID 40 (V): -4.805 -0.088 -0.118 0.815 -0.050 -0.367 RESID 41 (D): -0.597 0.038 -0.326 -0.967 -1.100 -0.025 RESID 42 (I): -3.430 -0.030 -1.330 -1.713 1.196 -0.570 RESID 43 (K): -5.277 -0.000 ----- 1.103 ----- -0.498 RESID 44 (P): ----- -0.200 2.048 1.390 -0.245 ----- RESID 45 (R): -1.956 0.062 -2.267 -0.338 1.578 0.243 RESID 46 (E): -0.808 -0.105 0.182 1.064 2.591 0.063 RESID 47 (L): -5.656 0.241 -0.818 -0.218 0.028 -0.462 RESID 48 (Y): -0.603 0.148 -1.242 -1.288 -1.839 -1.491 RESID 49 (L): 0.452 -0.568 0.327 0.359 1.298 -0.091 RESID 50 (L): -2.862 -0.303 -1.435 -0.423 0.408 -0.060 RESID 51 (F): -4.435 0.387 -2.963 -0.454 1.923 -0.632 RESID 52 (R): 0.570 -0.425 ----- -0.460 ----- 0.485 RESID 53 (P): ----- -0.109 -0.110 0.606 -0.687 ----- RESID 54 (F): -2.227 -0.327 0.308 2.278 0.626 0.203 RESID 55 (K): 0.955 -0.094 0.852 0.150 0.946 0.508 RESID 56 (G): 1.883 ----- 0.697 0.253 ----- 0.562 RESID 57 (Y): -2.039 -0.885 0.029 0.504 0.038 -0.797 RESID 58 (E): 0.322 0.009 -0.054 -0.881 0.513 -0.180 RESID 59 (G): -1.847 ----- -1.579 0.558 ----- -0.902 RESID 60 (S): -5.156 0.328 -0.916 0.096 0.294 0.027 RESID 61 (L): -7.413 0.021 -0.662 0.194 0.516 -0.085 RESID 62 (I): -3.430 0.092 -0.197 -0.706 0.551 0.085 RESID 63 (K): -0.504 -0.029 0.078 0.073 -0.409 0.104 RESID 64 (L): -1.382 0.077 0.778 -0.232 1.033 -0.002 RESID 65 (T): -4.011 0.002 -0.988 -0.165 -0.775 0.494 RESID 66 (A): -1.550 0.067 -1.102 -1.309 -0.619 0.189 RESID 67 (R): -1.925 -0.342 0.585 1.433 -1.173 0.063 RESID 68 (Q): 1.698 -0.099 ----- -0.029 ----- 0.206 RESID 69 (P): ----- 0.069 -1.123 0.253 0.800 ----- RESID 70 (V): -4.636 0.298 -0.706 -0.670 2.393 0.150 RESID 71 (G): -1.977 ----- -1.696 0.151 ----- 0.257 RESID 72 (F): -6.728 0.444 0.108 -0.566 2.715 -0.311 RESID 73 (V): -3.371 0.068 -1.817 -0.519 2.312 -0.274 RESID 74 (I): 0.167 0.049 -0.217 1.397 -6.072 0.213 RESID 75 (F): -2.331 -0.066 -0.089 -0.993 2.844 -0.884 RESID 76 (D): -1.125 -0.138 0.522 -1.667 -1.490 0.257 RESID 77 (S): 2.533 -0.108 -1.039 -0.475 -0.665 0.101 RESID 78 (R): 3.680 -0.603 -0.233 1.005 0.297 0.346 RESID 79 (A): -1.314 -0.092 1.815 0.513 0.155 0.300 RESID 80 (G): 1.284 ----- 0.126 0.712 ----- -0.041 RESID 81 (A): -0.432 -0.621 -0.402 -0.569 -0.471 -0.748 RESID 82 (E): 0.805 -0.019 -0.664 0.444 0.561 0.432 RESID 83 (A): -2.434 0.019 1.232 0.218 0.104 0.005 RESID 84 (A): -0.770 -1.135 -1.285 -0.203 0.607 -0.764 RESID 85 (K): -0.971 -0.218 -0.871 -0.201 -0.079 -0.142 RESID 86 (N): -2.044 -0.235 1.047 -0.238 -0.200 -0.056 RESID 87 (A): -0.494 0.006 1.070 0.335 0.659 0.093 RESID 88 (L): -2.435 -0.084 -0.221 -0.235 1.456 -0.227 RESID 89 (N): -0.248 -0.314 1.100 1.647 0.338 -0.574 RESID 90 (G): 0.102 ----- 0.935 1.023 ----- -0.369 RESID 91 (I): -5.999 0.215 1.380 0.692 -0.618 -0.254 RESID 92 (R): -7.022 0.209 -0.408 -0.400 -0.098 -0.305 RESID 93 (F): 1.589 -0.242 -3.504 1.031 0.591 -0.161 RESID 94 (D): -5.915 -0.080 ----- -3.380 ----- 0.033 RESID 95 (P): ----- -0.368 -0.210 -1.788 -0.289 ----- RESID 96 (E): -1.420 -0.084 -0.610 0.377 0.054 -0.561 RESID 97 (N): 2.700 0.202 ----- 0.308 ----- 0.587 RESID 98 (P): ----- -0.157 0.494 -0.680 0.123 ----- RESID 99 (Q): -0.814 -0.019 1.581 1.376 0.464 0.341 RESID 100 (T): 1.335 0.292 0.689 0.273 0.998 0.156 RESID 101 (L): -4.262 -0.432 2.016 -0.080 2.713 -0.381 RESID 102 (R): -0.341 0.383 0.137 0.309 0.818 -0.392 RESID 103 (L): 0.011 0.293 -1.788 0.895 1.033 0.238 RESID 104 (E): -1.548 0.162 0.651 -0.098 0.457 0.334 RESID 105 (F): 0.579 -0.121 0.635 1.613 -0.522 0.606 RESID 106 (A): -3.283 -0.385 -1.449 -0.665 -0.527 0.633 RESID 107 (K): -4.477 -0.125 0.581 0.009 -0.062 -0.230 RESID 108 (A): -2.687 -0.031 1.123 -0.690 1.084 0.159 RESID 109 (N): -2.250 0.235 0.939 0.398 -0.506 0.513 RESID 110 (T): 0.670 -0.330 0.251 1.179 -0.149 -1.285 RESID 111 (K): -1.434 -0.261 -0.370 0.788 -1.698 -0.054 RESID 112 (M): 0.629 -0.001 -0.465 -0.872 0.595 -0.305 RESID 113 (A): 3.002 -0.200 1.345 1.679 -0.425 0.640 RESID 114 (K): -4.680 0.091 0.898 -0.323 0.250 -0.414 RESID 115 (S): -5.849 -0.008 0.384 0.050 0.842 -0.304 RESID 116 (K): -2.962 -0.005 -0.499 -0.214 -0.457 -0.146 RESID 117 (L): -0.207 -0.058 -0.189 -1.285 -0.040 -0.640 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 84 Average Difference: 1.542 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 97 Average Difference: 0.042 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 85 Average Difference: 0.184 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 91 Average Difference: -0.021 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 79 Average Difference: -0.294 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 84 Average Difference: 0.073 +/- 0.446 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (E): HA 4.366 4.366 4.143 0.223 RESID 27 (E): C 176.230 176.230 177.788 -1.558 RESID 27 (E): CA 56.240 56.240 58.445 -2.205 RESID 27 (E): CB 30.720 30.720 29.507 1.213 RESID 28 (E): N 122.500 122.500 118.775 3.725 RESID 28 (E): HA 4.262 4.262 4.364 -0.102 RESID 28 (E): C 175.860 175.860 175.688 0.172 RESID 28 (E): CA 56.360 56.360 55.848 0.512 RESID 28 (E): CB 30.510 30.510 29.030 1.480 RESID 28 (E): H 8.521 8.521 8.448 0.073 RESID 29 (E): N 123.290 123.290 119.981 3.309 RESID 29 (E): HA 4.231 4.231 4.393 -0.162 RESID 29 (E): C 176.740 176.740 175.201 1.539 RESID 29 (E): CA 56.360 56.360 54.609 1.751 RESID 29 (E): CB 30.840 30.840 31.650 -0.810 RESID 29 (E): H 8.521 8.521 7.711 0.810 RESID 30 (V): N 125.640 125.640 122.513 3.127 RESID 30 (V): HA 3.807 3.807 4.434 -0.627 RESID 30 (V): C 175.110 175.110 176.808 -1.698 RESID 30 (V): CA 65.080 65.080 62.330 2.750 RESID 30 (V): CB 31.330 31.330 31.858 -0.528 RESID 30 (V): H 8.715 8.715 8.353 0.362 RESID 31 (R): N 124.730 124.730 125.578 -0.848 RESID 31 (R): HA 4.674 4.674 4.483 0.191 RESID 31 (R): C 172.600 172.600 175.334 -2.734 RESID 31 (R): CA 54.580 54.580 57.021 -2.441 RESID 31 (R): CB 29.750 29.750 30.850 -1.100 RESID 31 (R): H 9.378 9.378 8.889 0.489 RESID 32 (T): N 115.380 115.380 115.221 0.159 RESID 32 (T): HA 5.471 5.471 5.441 0.030 RESID 32 (T): C 173.810 173.810 173.179 0.631 RESID 32 (T): CA 61.250 61.250 61.862 -0.612 RESID 32 (T): CB 71.360 71.360 71.835 -0.476 RESID 32 (T): H 7.144 7.144 7.552 -0.408 RESID 33 (L): N 124.600 124.600 126.588 -1.988 RESID 33 (L): HA 4.927 4.927 5.245 -0.318 RESID 33 (L): C 174.960 174.960 175.714 -0.754 RESID 33 (L): CA 52.890 52.890 53.653 -0.763 RESID 33 (L): CB 44.910 44.910 44.329 0.581 RESID 33 (L): H 9.701 9.701 9.482 0.219 RESID 34 (F): N 122.600 122.600 121.575 1.025 RESID 34 (F): HA 5.089 5.089 5.019 0.070 RESID 34 (F): C 174.530 174.530 174.191 0.339 RESID 34 (F): CA 55.740 55.740 55.263 0.478 RESID 34 (F): CB 41.410 41.410 39.271 2.139 RESID 34 (F): H 9.411 9.411 9.227 0.184 RESID 35 (V): N 127.050 127.050 127.890 -0.840 RESID 35 (V): HA 4.726 4.726 4.600 0.126 RESID 35 (V): C 173.520 173.520 175.640 -2.120 RESID 35 (V): CA 60.650 60.650 61.419 -0.769 RESID 35 (V): CB 34.170 34.170 31.773 2.397 RESID 35 (V): H 8.878 8.878 8.638 0.240 RESID 36 (S): N 120.260 120.260 120.927 -0.667 RESID 36 (S): HA 4.876 4.876 4.705 0.171 RESID 36 (S): C 173.170 173.170 174.499 -1.329 RESID 36 (S): CA 56.700 56.700 56.495 0.205 RESID 36 (S): CB 65.440 65.440 65.800 -0.360 RESID 36 (S): H 8.964 8.964 8.953 0.011 RESID 37 (G): N 108.690 108.690 108.496 0.194 RESID 37 (G): C 174.150 174.150 173.083 1.067 RESID 37 (G): CA 45.530 45.530 45.073 0.457 RESID 37 (G): H 8.567 8.567 9.225 -0.658 RESID 38 (L): N 118.640 118.640 121.760 -3.120 RESID 38 (L): HA 3.901 3.901 4.036 -0.135 RESID 38 (L): CA 51.410 51.410 51.664 -0.254 RESID 38 (L): H 7.426 7.426 7.377 0.049 RESID 39 (P): HA 4.550 4.550 4.297 0.253 RESID 39 (P): C 177.540 177.540 177.710 -0.170 RESID 39 (P): CA 62.130 62.130 62.953 -0.823 RESID 39 (P): CB 32.210 32.210 32.364 -0.154 RESID 40 (V): N 114.990 114.990 118.979 -3.989 RESID 40 (V): HA 3.684 3.684 3.839 -0.155 RESID 40 (V): C 175.650 175.650 175.646 0.004 RESID 40 (V): CA 64.460 64.460 63.829 0.631 RESID 40 (V): CB 31.730 31.730 31.990 -0.260 RESID 40 (V): H 8.311 8.311 8.549 -0.238 RESID 41 (D): N 117.410 117.410 118.565 -1.155 RESID 41 (D): HA 4.684 4.684 4.845 -0.161 RESID 41 (D): C 176.140 176.140 175.645 0.495 RESID 41 (D): CA 51.800 51.800 52.604 -0.804 RESID 41 (D): CB 39.680 39.680 40.732 -1.052 RESID 41 (D): H 7.809 7.809 7.935 -0.126 RESID 42 (I): N 119.180 119.180 117.628 1.552 RESID 42 (I): HA 4.084 4.084 4.802 -0.718 RESID 42 (I): C 173.940 173.940 176.370 -2.430 RESID 42 (I): CA 60.770 60.770 60.473 0.297 RESID 42 (I): CB 38.740 38.740 38.101 0.639 RESID 42 (I): H 7.098 7.098 7.732 -0.634 RESID 43 (K): N 126.520 126.520 126.045 0.475 RESID 43 (K): HA 4.993 4.993 4.865 0.128 RESID 43 (K): CA 53.600 53.600 53.181 0.419 RESID 43 (K): H 8.963 8.963 9.280 -0.317 RESID 44 (P): HA 4.100 4.100 4.356 -0.256 RESID 44 (P): C 180.110 180.110 177.770 2.340 RESID 44 (P): CA 66.690 66.690 65.279 1.411 RESID 44 (P): CB 31.810 31.810 32.011 -0.201 RESID 45 (R): N 115.440 115.440 116.259 -0.819 RESID 45 (R): HA 4.243 4.243 4.336 -0.093 RESID 45 (R): C 176.200 176.200 177.607 -1.407 RESID 45 (R): CA 58.550 58.550 57.980 0.570 RESID 45 (R): CB 30.420 30.420 28.680 1.740 RESID 45 (R): H 8.922 8.922 8.625 0.297 RESID 46 (E): N 119.720 119.720 121.339 -1.619 RESID 46 (E): HA 4.038 4.038 4.155 -0.117 RESID 46 (E): C 178.820 178.820 179.051 -0.231 RESID 46 (E): CA 60.210 60.210 59.574 0.636 RESID 46 (E): CB 30.880 30.880 29.263 1.617 RESID 46 (E): H 8.340 8.340 7.937 0.403 RESID 47 (L): N 115.570 115.570 118.781 -3.211 RESID 47 (L): HA 4.373 4.373 4.348 0.025 RESID 47 (L): C 178.380 178.380 178.915 -0.535 RESID 47 (L): CA 57.520 57.520 57.526 -0.006 RESID 47 (L): CB 41.680 41.680 41.508 0.172 RESID 47 (L): H 7.196 7.196 7.798 -0.602 RESID 48 (Y): N 119.670 119.670 120.737 -1.067 RESID 48 (Y): HA 4.209 4.209 4.052 0.157 RESID 48 (Y): C 176.380 176.380 177.463 -1.083 RESID 48 (Y): CA 60.630 60.630 61.899 -1.269 RESID 48 (Y): CB 36.630 36.630 38.511 -1.881 RESID 48 (Y): H 6.816 6.816 7.471 -0.655 RESID 49 (L): N 118.190 118.190 118.311 -0.121 RESID 49 (L): HA 3.202 3.202 3.839 -0.637 RESID 49 (L): C 179.030 179.030 178.688 0.342 RESID 49 (L): CA 57.740 57.740 57.616 0.124 RESID 49 (L): CB 43.230 43.230 41.985 1.245 RESID 49 (L): H 8.129 8.129 8.356 -0.227 RESID 50 (L): N 117.130 117.130 119.247 -2.117 RESID 50 (L): HA 3.710 3.710 4.098 -0.388 RESID 50 (L): C 176.420 176.420 177.667 -1.247 RESID 50 (L): CA 57.290 57.290 57.543 -0.253 RESID 50 (L): CB 42.640 42.640 42.563 0.077 RESID 50 (L): H 7.543 7.543 7.665 -0.122 RESID 51 (F): N 110.420 110.420 115.540 -5.120 RESID 51 (F): HA 4.660 4.660 4.572 0.088 RESID 51 (F): C 175.110 175.110 177.528 -2.418 RESID 51 (F): CA 59.640 59.640 59.196 0.444 RESID 51 (F): CB 40.250 40.250 38.644 1.606 RESID 51 (F): H 7.439 7.439 8.172 -0.733 RESID 52 (R): N 120.680 120.680 121.870 -1.190 RESID 52 (R): HA 3.743 3.743 4.091 -0.348 RESID 52 (R): CA 59.920 59.920 60.584 -0.664 RESID 52 (R): H 7.865 7.865 7.588 0.277 RESID 53 (P): HA 4.202 4.202 4.330 -0.128 RESID 53 (P): C 176.600 176.600 176.330 0.270 RESID 53 (P): CA 64.540 64.540 63.233 1.307 RESID 53 (P): CB 30.960 30.960 31.525 -0.565 RESID 54 (F): N 117.470 117.470 121.409 -3.939 RESID 54 (F): HA 4.256 4.256 4.635 -0.379 RESID 54 (F): C 175.500 175.500 175.028 0.472 RESID 54 (F): CA 59.200 59.200 56.896 2.304 RESID 54 (F): CB 38.680 38.680 38.736 -0.056 RESID 54 (F): H 7.943 7.943 7.637 0.306 RESID 55 (K): N 126.460 126.460 126.253 0.207 RESID 55 (K): HA 4.153 4.153 4.268 -0.115 RESID 55 (K): C 177.900 177.900 176.999 0.901 RESID 55 (K): CA 58.040 58.040 57.797 0.242 RESID 55 (K): CB 32.530 32.530 31.703 0.826 RESID 55 (K): H 8.571 8.571 8.330 0.241 RESID 56 (G): N 112.780 112.780 111.797 0.983 RESID 56 (G): C 174.830 174.830 174.088 0.742 RESID 56 (G): CA 45.150 45.150 44.984 0.166 RESID 56 (G): H 9.045 9.045 8.468 0.577 RESID 57 (Y): N 121.700 121.700 123.847 -2.147 RESID 57 (Y): HA 3.076 3.076 3.738 -0.662 RESID 57 (Y): C 175.260 175.260 175.188 0.072 RESID 57 (Y): CA 59.650 59.650 59.521 0.129 RESID 57 (Y): CB 38.190 38.190 37.989 0.201 RESID 57 (Y): H 7.560 7.560 8.151 -0.591 RESID 58 (E): N 128.500 128.500 128.447 0.053 RESID 58 (E): HA 4.268 4.268 4.279 -0.011 RESID 58 (E): C 175.700 175.700 175.497 0.203 RESID 58 (E): CA 56.340 56.340 56.989 -0.649 RESID 58 (E): CB 31.730 31.730 31.534 0.196 RESID 58 (E): H 8.356 8.356 8.706 -0.350 RESID 59 (G): N 104.920 104.920 106.792 -1.872 RESID 59 (G): C 170.310 170.310 172.044 -1.734 RESID 59 (G): CA 45.530 45.530 44.568 0.962 RESID 59 (G): H 6.411 6.411 7.380 -0.969 RESID 60 (S): N 110.020 110.020 114.572 -4.552 RESID 60 (S): HA 5.468 5.468 5.249 0.219 RESID 60 (S): C 172.470 172.470 173.190 -0.720 RESID 60 (S): CA 57.170 57.170 57.225 -0.055 RESID 60 (S): CB 66.610 66.610 66.675 -0.065 RESID 60 (S): H 8.280 8.280 8.214 0.066 RESID 61 (L): N 118.490 118.490 125.085 -6.595 RESID 61 (L): HA 4.743 4.743 4.786 -0.043 RESID 61 (L): C 174.600 174.600 174.748 -0.148 RESID 61 (L): CA 54.680 54.680 53.839 0.841 RESID 61 (L): CB 45.380 45.380 45.206 0.174 RESID 61 (L): H 8.953 8.953 8.970 -0.017 RESID 62 (I): N 120.760 120.760 126.631 -5.871 RESID 62 (I): HA 4.917 4.917 4.941 -0.024 RESID 62 (I): C 175.600 175.600 175.910 -0.310 RESID 62 (I): CA 59.490 59.490 59.251 0.239 RESID 62 (I): CB 39.920 39.920 38.459 1.461 RESID 62 (I): H 8.639 8.639 8.552 0.087 RESID 63 (K): N 127.240 127.240 128.776 -1.536 RESID 63 (K): HA 4.702 4.702 4.691 0.011 RESID 63 (K): C 174.700 174.700 174.504 0.196 RESID 63 (K): CA 54.550 54.550 54.255 0.295 RESID 63 (K): CB 35.490 35.490 34.889 0.601 RESID 63 (K): H 9.145 9.145 9.105 0.040 RESID 64 (L): N 124.700 124.700 127.760 -3.060 RESID 64 (L): HA 4.702 4.702 4.557 0.145 RESID 64 (L): C 177.470 177.470 176.185 1.285 RESID 64 (L): CA 54.590 54.590 55.505 -0.916 RESID 64 (L): CB 42.420 42.420 41.736 0.684 RESID 64 (L): H 8.648 8.648 8.714 -0.066 RESID 65 (T): N 116.860 116.860 122.447 -5.587 RESID 65 (T): HA 4.521 4.521 4.582 -0.061 RESID 65 (T): C 174.160 174.160 174.390 -0.230 RESID 65 (T): CA 60.990 60.990 60.513 0.477 RESID 65 (T): CB 70.630 70.630 70.790 -0.160 RESID 65 (T): H 8.330 8.330 8.113 0.217 RESID 66 (A): N 127.310 127.310 126.433 0.877 RESID 66 (A): HA 4.170 4.170 4.165 0.005 RESID 66 (A): C 177.060 177.060 178.550 -1.490 RESID 66 (A): CA 53.590 53.590 54.485 -0.895 RESID 66 (A): CB 18.060 18.060 18.879 -0.819 RESID 66 (A): H 8.834 8.834 8.537 0.297 RESID 67 (R): N 113.660 113.660 117.031 -3.371 RESID 67 (R): HA 4.064 4.064 4.322 -0.258 RESID 67 (R): C 175.400 175.400 176.001 -0.601 RESID 67 (R): CA 57.310 57.310 56.817 0.493 RESID 67 (R): CB 29.770 29.770 31.231 -1.461 RESID 67 (R): H 8.335 8.335 8.392 -0.057 RESID 68 (Q): N 118.790 118.790 115.102 3.688 RESID 68 (Q): HA 4.815 4.815 4.672 0.143 RESID 68 (Q): CA 53.280 53.280 52.835 0.445 RESID 68 (Q): H 7.832 7.832 7.532 0.300 RESID 69 (P): HA 4.846 4.846 4.809 0.037 RESID 69 (P): C 175.480 175.480 176.926 -1.446 RESID 69 (P): CA 62.900 62.900 62.596 0.304 RESID 69 (P): CB 32.450 32.450 32.016 0.434 RESID 70 (V): N 117.700 117.700 119.368 -1.668 RESID 70 (V): HA 4.542 4.542 4.276 0.266 RESID 70 (V): C 174.470 174.470 175.026 -0.556 RESID 70 (V): CA 60.040 60.040 60.304 -0.264 RESID 70 (V): CB 34.920 34.920 33.048 1.872 RESID 70 (V): H 8.722 8.722 8.780 -0.058 RESID 71 (G): N 107.930 107.930 107.965 -0.035 RESID 71 (G): C 171.000 171.000 172.561 -1.561 RESID 71 (G): CA 43.990 43.990 44.080 -0.090 RESID 71 (G): H 8.716 8.716 8.448 0.268 RESID 72 (F): N 119.400 119.400 125.685 -6.285 RESID 72 (F): HA 5.635 5.635 5.170 0.465 RESID 72 (F): C 175.350 175.350 175.329 0.021 RESID 72 (F): CA 56.830 56.830 57.740 -0.910 RESID 72 (F): CB 42.110 42.110 39.595 2.515 RESID 72 (F): H 8.934 8.934 9.235 -0.301 RESID 73 (V): N 122.000 122.000 125.978 -3.978 RESID 73 (V): HA 4.563 4.563 4.429 0.134 RESID 73 (V): C 172.930 172.930 174.634 -1.704 RESID 73 (V): CA 60.760 60.760 61.701 -0.941 RESID 73 (V): CB 34.570 34.570 32.622 1.948 RESID 73 (V): H 8.934 8.934 9.171 -0.237 RESID 74 (I): N 128.000 128.000 127.364 0.636 RESID 74 (I): HA 4.867 4.867 5.332 -0.465 RESID 74 (I): C 173.700 173.700 173.895 -0.195 RESID 74 (I): CA 60.880 60.880 58.941 1.939 RESID 74 (I): CB 33.400 33.400 40.244 -6.844 RESID 74 (I): H 8.702 8.702 8.600 0.102 RESID 75 (F): N 125.200 125.200 126.768 -1.568 RESID 75 (F): HA 5.147 5.147 5.240 -0.093 RESID 75 (F): C 175.880 175.880 175.434 0.446 RESID 75 (F): CA 56.220 56.220 57.051 -0.831 RESID 75 (F): CB 44.680 44.680 41.910 2.770 RESID 75 (F): H 8.200 8.200 9.297 -1.097 RESID 76 (D): N 119.150 119.150 121.101 -1.951 RESID 76 (D): HA 4.277 4.277 4.610 -0.333 RESID 76 (D): C 176.020 176.020 176.005 0.015 RESID 76 (D): CA 55.580 55.580 55.594 -0.014 RESID 76 (D): CB 40.520 40.520 42.081 -1.561 RESID 76 (D): H 9.400 9.400 8.866 0.534 RESID 77 (S): N 111.280 111.280 113.305 -2.025 RESID 77 (S): HA 4.683 4.683 4.814 -0.131 RESID 77 (S): C 173.670 173.670 175.339 -1.669 RESID 77 (S): CA 56.620 56.620 57.392 -0.772 RESID 77 (S): CB 66.470 66.470 65.686 0.784 RESID 77 (S): H 7.804 7.804 8.137 -0.333 RESID 78 (R): N 125.240 125.240 124.916 0.324 RESID 78 (R): HA 4.030 4.030 4.238 -0.208 RESID 78 (R): C 177.710 177.710 177.893 -0.183 RESID 78 (R): CA 59.870 59.870 58.855 1.015 RESID 78 (R): CB 29.800 29.800 30.001 -0.201 RESID 78 (R): H 9.348 9.348 8.932 0.416 RESID 79 (A): N 120.700 120.700 119.955 0.745 RESID 79 (A): HA 4.200 4.200 4.237 -0.037 RESID 79 (A): C 181.360 181.360 178.940 2.420 RESID 79 (A): CA 55.280 55.280 54.193 1.087 RESID 79 (A): CB 18.150 18.150 18.164 -0.014 RESID 79 (A): H 8.660 8.660 8.635 0.025 RESID 80 (G): N 107.500 107.500 106.604 0.896 RESID 80 (G): C 175.710 175.710 175.409 0.301 RESID 80 (G): CA 46.790 46.790 45.921 0.869 RESID 80 (G): H 8.161 8.161 7.357 0.804 RESID 81 (A): N 124.650 124.650 125.056 -0.406 RESID 81 (A): HA 2.576 2.576 3.007 -0.431 RESID 81 (A): C 178.570 178.570 178.857 -0.287 RESID 81 (A): CA 54.220 54.220 54.791 -0.571 RESID 81 (A): CB 18.180 18.180 18.641 -0.461 RESID 81 (A): H 7.298 7.298 7.905 -0.607 RESID 82 (E): N 118.890 118.890 117.769 1.121 RESID 82 (E): HA 3.731 3.731 3.883 -0.152 RESID 82 (E): C 177.800 177.800 178.634 -0.834 RESID 82 (E): CA 59.560 59.560 59.128 0.432 RESID 82 (E): CB 29.860 29.860 29.411 0.449 RESID 82 (E): H 8.930 8.930 8.438 0.492 RESID 83 (A): N 119.410 119.410 121.979 -2.569 RESID 83 (A): HA 4.117 4.117 4.136 -0.019 RESID 83 (A): C 180.810 180.810 179.553 1.257 RESID 83 (A): CA 54.890 54.890 54.689 0.201 RESID 83 (A): CB 18.150 18.150 18.066 0.084 RESID 83 (A): H 7.572 7.572 7.531 0.041 RESID 84 (A): N 120.280 120.280 121.146 -0.866 RESID 84 (A): HA 3.140 3.140 4.275 -1.135 RESID 84 (A): C 178.010 178.010 179.409 -1.399 RESID 84 (A): CA 54.730 54.730 55.267 -0.537 RESID 84 (A): CB 18.710 18.710 18.499 0.211 RESID 84 (A): H 6.950 6.950 8.051 -1.101 RESID 85 (K): N 118.040 118.040 117.509 0.531 RESID 85 (K): HA 3.588 3.588 3.885 -0.297 RESID 85 (K): C 177.700 177.700 178.970 -1.270 RESID 85 (K): CA 59.560 59.560 59.112 0.448 RESID 85 (K): CB 32.090 32.090 31.719 0.371 RESID 85 (K): H 8.042 8.042 8.068 -0.026 RESID 86 (N): N 114.630 114.630 118.358 -3.728 RESID 86 (N): HA 4.473 4.473 4.487 -0.014 RESID 86 (N): C 177.320 177.320 177.288 0.032 RESID 86 (N): CA 55.070 55.070 55.493 -0.423 RESID 86 (N): CB 37.990 37.990 38.078 -0.088 RESID 86 (N): H 8.087 8.087 7.934 0.153 RESID 87 (A): N 120.200 120.200 121.560 -1.360 RESID 87 (A): HA 4.307 4.307 4.229 0.078 RESID 87 (A): C 179.630 179.630 178.653 0.977 RESID 87 (A): CA 54.300 54.300 54.451 -0.151 RESID 87 (A): CB 20.180 20.180 19.443 0.737 RESID 87 (A): H 7.557 7.557 7.869 -0.312 RESID 88 (L): N 114.210 114.210 116.685 -2.475 RESID 88 (L): HA 4.413 4.413 4.416 -0.003 RESID 88 (L): C 176.580 176.580 176.136 0.444 RESID 88 (L): CA 54.410 54.410 53.883 0.527 RESID 88 (L): CB 44.330 44.330 42.093 2.237 RESID 88 (L): H 7.561 7.561 8.128 -0.567 RESID 89 (N): N 117.970 117.970 117.582 0.388 RESID 89 (N): HA 4.256 4.256 4.644 -0.388 RESID 89 (N): C 177.700 177.700 176.342 1.358 RESID 89 (N): CA 55.990 55.990 53.647 2.343 RESID 89 (N): CB 38.570 38.570 38.108 0.463 RESID 89 (N): H 7.550 7.550 7.543 0.007 RESID 90 (G): N 112.220 112.220 112.844 -0.624 RESID 90 (G): C 174.360 174.360 173.953 0.407 RESID 90 (G): CA 45.760 45.760 44.823 0.937 RESID 90 (G): H 8.734 8.734 9.012 -0.278 RESID 91 (I): N 115.840 115.840 121.661 -5.821 RESID 91 (I): HA 4.476 4.476 4.143 0.333 RESID 91 (I): C 175.940 175.940 175.018 0.922 RESID 91 (I): CA 60.520 60.520 60.631 -0.111 RESID 91 (I): CB 39.020 39.020 39.177 -0.157 RESID 91 (I): H 7.518 7.518 7.308 0.210 RESID 92 (R): N 120.160 120.160 128.283 -8.123 RESID 92 (R): HA 4.477 4.477 4.169 0.308 RESID 92 (R): C 175.840 175.840 176.236 -0.396 RESID 92 (R): CA 56.660 56.660 56.725 -0.065 RESID 92 (R): CB 30.550 30.550 29.195 1.355 RESID 92 (R): H 8.461 8.461 8.832 -0.371 RESID 93 (F): N 126.780 126.780 126.266 0.514 RESID 93 (F): HA 4.057 4.057 4.342 -0.285 RESID 93 (F): C 171.620 171.620 175.441 -3.821 RESID 93 (F): CA 61.010 61.010 59.715 1.296 RESID 93 (F): CB 40.480 40.480 40.250 0.230 RESID 93 (F): H 8.443 8.443 8.392 0.051 RESID 94 (D): N 110.650 110.650 117.685 -7.035 RESID 94 (D): HA 4.869 4.869 4.818 0.051 RESID 94 (D): CA 48.530 48.530 51.624 -3.094 RESID 94 (D): H 7.860 7.860 7.687 0.173 RESID 95 (P): HA 3.847 3.847 4.410 -0.563 RESID 95 (P): C 177.650 177.650 176.808 0.842 RESID 95 (P): CA 63.290 63.290 64.344 -1.054 RESID 95 (P): CB 32.090 32.090 32.435 -0.345 RESID 96 (E): N 115.270 115.270 117.858 -2.588 RESID 96 (E): HA 4.225 4.225 4.278 -0.053 RESID 96 (E): C 175.310 175.310 176.429 -1.119 RESID 96 (E): CA 56.170 56.170 56.646 -0.476 RESID 96 (E): CB 30.000 30.000 30.371 -0.371 RESID 96 (E): H 7.944 7.944 8.272 -0.328 RESID 97 (N): N 121.610 121.610 119.506 2.104 RESID 97 (N): HA 5.202 5.202 4.954 0.248 RESID 97 (N): CA 49.860 49.860 50.202 -0.342 RESID 97 (N): H 8.190 8.190 7.772 0.418 RESID 98 (P): HA 4.169 4.169 4.324 -0.155 RESID 98 (P): C 176.940 176.940 176.302 0.638 RESID 98 (P): CA 63.290 63.290 63.717 -0.427 RESID 98 (P): CB 32.210 32.210 31.542 0.668 RESID 99 (Q): N 120.230 120.230 121.108 -0.878 RESID 99 (Q): HA 4.183 4.183 4.256 -0.073 RESID 99 (Q): C 176.660 176.660 174.946 1.714 RESID 99 (Q): CA 57.080 57.080 55.428 1.652 RESID 99 (Q): CB 28.990 28.990 28.511 0.479 RESID 99 (Q): H 8.174 8.174 8.051 0.123 RESID 100 (T): N 117.080 117.080 117.109 -0.029 RESID 100 (T): HA 4.784 4.784 4.690 0.094 RESID 100 (T): C 174.540 174.540 172.989 1.551 RESID 100 (T): CA 59.870 59.870 59.595 0.275 RESID 100 (T): CB 71.920 71.920 71.096 0.824 RESID 100 (T): H 8.241 8.241 8.216 0.025 RESID 101 (L): N 120.720 120.720 125.635 -4.915 RESID 101 (L): HA 4.639 4.639 5.046 -0.407 RESID 101 (L): C 177.930 177.930 174.656 3.274 RESID 101 (L): CA 54.660 54.660 53.911 0.749 RESID 101 (L): CB 44.480 44.480 44.507 -0.027 RESID 101 (L): H 8.809 8.809 9.299 -0.490 RESID 102 (R): N 124.040 124.040 127.090 -3.050 RESID 102 (R): HA 4.971 4.971 4.684 0.287 RESID 102 (R): C 174.500 174.500 173.528 0.972 RESID 102 (R): CA 54.710 54.710 54.369 0.341 RESID 102 (R): CB 32.000 32.000 33.153 -1.153 RESID 102 (R): H 8.327 8.327 9.039 -0.712 RESID 103 (L): N 125.780 125.780 127.665 -1.885 RESID 103 (L): HA 5.370 5.370 4.707 0.663 RESID 103 (L): C 174.660 174.660 175.634 -0.974 RESID 103 (L): CA 54.660 54.660 54.209 0.451 RESID 103 (L): CB 44.780 44.780 42.944 1.836 RESID 103 (L): H 8.825 8.825 8.537 0.288 RESID 104 (E): N 119.100 119.100 121.710 -2.610 RESID 104 (E): HA 4.509 4.509 4.289 0.220 RESID 104 (E): C 175.110 175.110 174.813 0.297 RESID 104 (E): CA 53.440 53.440 53.119 0.321 RESID 104 (E): CB 34.020 34.020 33.553 0.467 RESID 104 (E): H 8.348 8.348 7.853 0.495 RESID 105 (F): N 121.070 121.070 120.614 0.456 RESID 105 (F): HA 4.611 4.611 4.893 -0.282 RESID 105 (F): C 177.060 177.060 176.836 0.224 RESID 105 (F): CA 61.190 61.190 58.257 2.933 RESID 105 (F): CB 39.180 39.180 39.701 -0.521 RESID 105 (F): H 9.227 9.227 8.607 0.620 RESID 106 (A): N 124.890 124.890 129.394 -4.504 RESID 106 (A): HA 4.425 4.425 4.781 -0.356 RESID 106 (A): C 175.860 175.860 176.988 -1.128 RESID 106 (A): CA 51.280 51.280 52.216 -0.936 RESID 106 (A): CB 19.750 19.750 20.155 -0.405 RESID 106 (A): H 9.567 9.567 8.887 0.680 RESID 107 (K): N 117.510 117.510 119.582 -2.072 RESID 107 (K): HA 4.172 4.172 4.313 -0.141 RESID 107 (K): C 176.060 176.060 175.381 0.679 RESID 107 (K): CA 57.150 57.150 57.138 0.012 RESID 107 (K): CB 32.500 32.500 32.534 -0.034 RESID 107 (K): H 8.581 8.581 8.543 0.038 RESID 108 (A): N 118.700 118.700 121.540 -2.840 RESID 108 (A): HA 4.374 4.374 4.517 -0.143 RESID 108 (A): C 176.650 176.650 176.007 0.643 RESID 108 (A): CA 50.870 50.870 51.268 -0.398 RESID 108 (A): CB 21.520 21.520 21.390 0.130 RESID 108 (A): H 7.731 7.731 7.614 0.117 RESID 109 (N): N 116.530 116.530 120.892 -4.362 RESID 109 (N): HA 4.973 4.973 4.786 0.187 RESID 109 (N): C 175.940 175.940 174.896 1.044 RESID 109 (N): CA 53.130 53.130 53.421 -0.291 RESID 109 (N): CB 38.670 38.670 38.524 0.146 RESID 109 (N): H 8.936 8.936 8.528 0.408 RESID 110 (T): N 116.260 116.260 118.781 -2.521 RESID 110 (T): HA 4.153 4.153 4.398 -0.245 RESID 110 (T): C 173.240 173.240 173.649 -0.409 RESID 110 (T): CA 61.990 61.990 61.074 0.916 RESID 110 (T): CB 69.830 69.830 70.168 -0.339 RESID 110 (T): H 7.437 7.437 8.916 -1.479 RESID 111 (K): N 124.500 124.500 124.498 0.002 RESID 111 (K): HA 4.247 4.247 4.564 -0.317 RESID 111 (K): C 176.140 176.140 175.606 0.534 RESID 111 (K): CA 55.930 55.930 55.150 0.780 RESID 111 (K): CB 32.700 32.700 35.067 -2.367 RESID 111 (K): H 8.248 8.248 8.319 -0.071 RESID 112 (M): N 122.000 122.000 122.560 -0.560 RESID 112 (M): HA 4.408 4.408 4.348 0.060 RESID 112 (M): C 175.550 175.550 176.392 -0.842 RESID 112 (M): CA 54.780 54.780 55.560 -0.780 RESID 112 (M): CB 33.280 33.280 32.518 0.762 RESID 112 (M): H 8.290 8.290 8.631 -0.341 RESID 113 (A): N 125.150 125.150 128.614 -3.464 RESID 113 (A): HA 4.256 4.256 4.433 -0.177 RESID 113 (A): C 177.580 177.580 176.921 0.659 RESID 113 (A): CA 52.470 52.470 51.669 0.801 RESID 113 (A): CB 19.140 19.140 19.144 -0.004 RESID 113 (A): H 8.213 8.213 8.568 -0.355 RESID 114 (K): N 120.740 120.740 124.795 -4.055 RESID 114 (K): HA 4.256 4.256 4.345 -0.089 RESID 114 (K): C 176.790 176.790 176.171 0.619 RESID 114 (K): CA 56.340 56.340 55.775 0.565 RESID 114 (K): CB 32.870 32.870 32.431 0.439 RESID 114 (K): H 8.261 8.261 8.623 -0.362 RESID 115 (S): N 116.780 116.780 120.299 -3.519 RESID 115 (S): HA 4.393 4.393 4.393 -0.000 RESID 115 (S): C 174.710 174.710 174.584 0.126 RESID 115 (S): CA 58.410 58.410 59.219 -0.809 RESID 115 (S): CB 63.870 63.870 63.913 -0.043 RESID 115 (S): H 8.268 8.268 8.668 -0.400 RESID 116 (K): N 123.210 123.210 127.483 -4.273 RESID 116 (K): HA 4.291 4.291 4.512 -0.221 RESID 116 (K): C 176.400 176.400 175.674 0.726 RESID 116 (K): CA 56.330 56.330 55.534 0.796 RESID 116 (K): CB 32.710 32.710 31.568 1.142 RESID 116 (K): H 8.346 8.346 8.637 -0.291 RESID 117 (L): N 122.470 122.470 121.292 1.178 RESID 117 (L): HA 4.276 4.276 4.346 -0.070 RESID 117 (L): C 177.080 177.080 176.618 0.462 RESID 117 (L): CA 55.050 55.050 56.091 -1.041 RESID 117 (L): CB 42.210 42.210 43.379 -1.169 RESID 117 (L): H 8.093 8.093 8.297 -0.204 N HA C CA CB H RESID 28 (E): 3.725 -0.102 0.172 0.512 1.480 0.073 RESID 29 (E): 3.309 -0.162 1.539 1.751 -0.810 0.810 RESID 30 (V): 3.127 -0.627 -1.698 2.750 -0.528 0.362 RESID 31 (R): -0.848 0.191 -2.734 -2.441 -1.100 0.489 RESID 32 (T): 0.159 0.030 0.631 -0.612 -0.476 -0.408 RESID 33 (L): -1.988 -0.318 -0.754 -0.763 0.581 0.219 RESID 34 (F): 1.025 0.070 0.339 0.478 2.139 0.184 RESID 35 (V): -0.840 0.126 -2.120 -0.769 2.397 0.240 RESID 36 (S): -0.667 0.171 -1.329 0.205 -0.360 0.011 RESID 37 (G): 0.194 ----- 1.067 0.457 ----- -0.658 RESID 38 (L): -3.120 -0.135 ----- -0.254 ----- 0.049 RESID 39 (P): ----- 0.253 -0.170 -0.823 -0.154 ----- RESID 40 (V): -3.989 -0.155 0.004 0.631 -0.260 -0.238 RESID 41 (D): -1.155 -0.161 0.495 -0.804 -1.052 -0.126 RESID 42 (I): 1.552 -0.718 -2.430 0.297 0.639 -0.634 RESID 43 (K): 0.475 0.128 ----- 0.419 ----- -0.317 RESID 44 (P): ----- -0.256 2.340 1.411 -0.201 ----- RESID 45 (R): -0.819 -0.093 -1.407 0.570 1.740 0.297 RESID 46 (E): -1.619 -0.117 -0.231 0.636 1.617 0.403 RESID 47 (L): -3.211 0.025 -0.535 -0.006 0.172 -0.602 RESID 48 (Y): -1.067 0.157 -1.083 -1.269 -1.881 -0.655 RESID 49 (L): -0.121 -0.637 0.342 0.124 1.245 -0.227 RESID 50 (L): -2.117 -0.388 -1.247 -0.253 0.077 -0.122 RESID 51 (F): -5.120 0.088 -2.418 0.444 1.606 -0.733 RESID 52 (R): -1.190 -0.348 ----- -0.664 ----- 0.277 RESID 53 (P): ----- -0.128 0.270 1.307 -0.565 ----- RESID 54 (F): -3.939 -0.379 0.472 2.304 -0.056 0.306 RESID 55 (K): 0.207 -0.115 0.901 0.242 0.826 0.241 RESID 56 (G): 0.983 ----- 0.742 0.166 ----- 0.577 RESID 57 (Y): -2.147 -0.662 0.072 0.129 0.201 -0.591 RESID 58 (E): 0.053 -0.011 0.203 -0.649 0.196 -0.350 RESID 59 (G): -1.872 ----- -1.734 0.962 ----- -0.969 RESID 60 (S): -4.552 0.219 -0.720 -0.055 -0.065 0.066 RESID 61 (L): -6.595 -0.043 -0.148 0.841 0.174 -0.017 RESID 62 (I): -5.871 -0.024 -0.310 0.239 1.461 0.087 RESID 63 (K): -1.536 0.011 0.196 0.295 0.601 0.040 RESID 64 (L): -3.060 0.145 1.285 -0.916 0.684 -0.066 RESID 65 (T): -5.587 -0.061 -0.230 0.477 -0.160 0.217 RESID 66 (A): 0.877 0.005 -1.490 -0.895 -0.819 0.297 RESID 67 (R): -3.371 -0.258 -0.601 0.493 -1.461 -0.057 RESID 68 (Q): 3.688 0.143 ----- 0.445 ----- 0.300 RESID 69 (P): ----- 0.037 -1.446 0.304 0.434 ----- RESID 70 (V): -1.668 0.266 -0.556 -0.264 1.872 -0.058 RESID 71 (G): -0.035 ----- -1.561 -0.090 ----- 0.268 RESID 72 (F): -6.285 0.465 0.021 -0.910 2.515 -0.301 RESID 73 (V): -3.978 0.134 -1.704 -0.941 1.948 -0.237 RESID 74 (I): 0.636 -0.465 -0.195 1.939 -6.844 0.102 RESID 75 (F): -1.568 -0.093 0.446 -0.831 2.770 -1.097 RESID 76 (D): -1.951 -0.333 0.015 -0.014 -1.561 0.534 RESID 77 (S): -2.025 -0.131 -1.669 -0.772 0.784 -0.333 RESID 78 (R): 0.324 -0.208 -0.183 1.015 -0.201 0.416 RESID 79 (A): 0.745 -0.037 2.420 1.087 -0.014 0.025 RESID 80 (G): 0.896 ----- 0.301 0.869 ----- 0.804 RESID 81 (A): -0.406 -0.431 -0.287 -0.571 -0.461 -0.607 RESID 82 (E): 1.121 -0.152 -0.834 0.432 0.449 0.492 RESID 83 (A): -2.569 -0.019 1.257 0.201 0.084 0.041 RESID 84 (A): -0.866 -1.135 -1.399 -0.537 0.211 -1.101 RESID 85 (K): 0.531 -0.297 -1.270 0.448 0.371 -0.026 RESID 86 (N): -3.728 -0.014 0.032 -0.423 -0.088 0.153 RESID 87 (A): -1.360 0.078 0.977 -0.151 0.737 -0.312 RESID 88 (L): -2.475 -0.003 0.444 0.527 2.237 -0.567 RESID 89 (N): 0.388 -0.388 1.358 2.343 0.463 0.007 RESID 90 (G): -0.624 ----- 0.407 0.937 ----- -0.278 RESID 91 (I): -5.821 0.333 0.922 -0.111 -0.157 0.210 RESID 92 (R): -8.123 0.308 -0.396 -0.065 1.355 -0.371 RESID 93 (F): 0.514 -0.285 -3.821 1.296 0.230 0.051 RESID 94 (D): -7.035 0.051 ----- -3.094 ----- 0.173 RESID 95 (P): ----- -0.563 0.842 -1.054 -0.345 ----- RESID 96 (E): -2.588 -0.053 -1.119 -0.476 -0.371 -0.328 RESID 97 (N): 2.104 0.248 ----- -0.342 ----- 0.418 RESID 98 (P): ----- -0.155 0.638 -0.427 0.668 ----- RESID 99 (Q): -0.878 -0.073 1.714 1.652 0.479 0.123 RESID 100 (T): -0.029 0.094 1.551 0.275 0.824 0.025 RESID 101 (L): -4.915 -0.407 3.274 0.749 -0.027 -0.490 RESID 102 (R): -3.050 0.287 0.972 0.341 -1.153 -0.712 RESID 103 (L): -1.885 0.663 -0.974 0.451 1.836 0.288 RESID 104 (E): -2.610 0.220 0.297 0.321 0.467 0.495 RESID 105 (F): 0.456 -0.282 0.224 2.933 -0.521 0.620 RESID 106 (A): -4.504 -0.356 -1.128 -0.936 -0.405 0.680 RESID 107 (K): -2.072 -0.141 0.679 0.012 -0.034 0.038 RESID 108 (A): -2.840 -0.143 0.643 -0.398 0.130 0.117 RESID 109 (N): -4.362 0.187 1.044 -0.291 0.146 0.408 RESID 110 (T): -2.521 -0.245 -0.409 0.916 -0.339 -1.479 RESID 111 (K): 0.002 -0.317 0.534 0.780 -2.367 -0.071 RESID 112 (M): -0.560 0.060 -0.842 -0.780 0.762 -0.341 RESID 113 (A): -3.464 -0.177 0.659 0.801 -0.004 -0.355 RESID 114 (K): -4.055 -0.089 0.619 0.565 0.439 -0.362 RESID 115 (S): -3.519 -0.000 0.126 -0.809 -0.043 -0.400 RESID 116 (K): -4.273 -0.221 0.726 0.796 1.142 -0.291 RESID 117 (L): 1.178 -0.070 0.462 -1.041 -1.169 -0.204 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 84 Average Difference: 1.628 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 97 Average Difference: 0.070 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 85 Average Difference: 0.118 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 91 Average Difference: -0.130 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 79 Average Difference: -0.207 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 84 Average Difference: 0.060 +/- 0.444 ppm