For BMRB entry 19533: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.258 -0.858 RESID 3 (G): CA 45.570 45.570 44.900 0.670 RESID 4 (G): N 109.110 109.110 109.496 -0.386 RESID 4 (G): C 174.070 174.070 174.327 -0.257 RESID 4 (G): CA 45.410 45.410 44.855 0.555 RESID 4 (G): H 8.380 8.380 8.549 -0.169 RESID 5 (Q): N 119.810 119.810 119.195 0.615 RESID 5 (Q): HA 4.470 4.470 4.518 -0.048 RESID 5 (Q): C 174.980 174.980 174.883 0.097 RESID 5 (Q): CA 56.300 56.300 54.571 1.729 RESID 5 (Q): CB 30.080 30.080 30.876 -0.796 RESID 5 (Q): H 8.280 8.280 8.145 0.135 RESID 6 (K): N 120.240 120.240 121.320 -1.080 RESID 6 (K): HA 5.080 5.080 5.129 -0.049 RESID 6 (K): C 175.110 175.110 175.614 -0.504 RESID 6 (K): CA 55.330 55.330 55.065 0.265 RESID 6 (K): CB 35.450 35.450 34.837 0.613 RESID 6 (K): H 8.080 8.080 8.405 -0.325 RESID 7 (I): N 120.690 120.690 122.775 -2.085 RESID 7 (I): HA 4.540 4.540 4.390 0.150 RESID 7 (I): C 173.880 173.880 174.915 -1.035 RESID 7 (I): CA 60.520 60.520 60.000 0.520 RESID 7 (I): CB 40.830 40.830 40.891 -0.061 RESID 7 (I): H 8.770 8.770 8.370 0.400 RESID 8 (R): N 127.060 127.060 125.061 1.999 RESID 8 (R): HA 5.330 5.330 5.192 0.138 RESID 8 (R): C 174.690 174.690 175.363 -0.673 RESID 8 (R): CA 55.070 55.070 54.716 0.354 RESID 8 (R): CB 32.370 32.370 33.131 -0.761 RESID 8 (R): H 8.480 8.480 8.517 -0.037 RESID 9 (I): N 127.670 127.670 124.431 3.239 RESID 9 (I): HA 4.800 4.800 4.412 0.388 RESID 9 (I): C 174.380 174.380 174.777 -0.397 RESID 9 (I): CA 60.240 60.240 60.209 0.032 RESID 9 (I): CB 39.860 39.860 41.285 -1.425 RESID 9 (I): H 9.540 9.540 8.379 1.161 RESID 10 (K): N 127.240 127.240 126.989 0.251 RESID 10 (K): HA 5.220 5.220 5.104 0.116 RESID 10 (K): C 175.130 175.130 175.543 -0.413 RESID 10 (K): CA 54.760 54.760 55.445 -0.685 RESID 10 (K): CB 34.940 34.940 34.332 0.608 RESID 10 (K): H 9.050 9.050 8.523 0.527 RESID 11 (L): N 124.480 124.480 125.464 -0.984 RESID 11 (L): HA 5.450 5.450 5.496 -0.046 RESID 11 (L): C 176.000 176.000 175.992 0.008 RESID 11 (L): CA 53.320 53.320 53.645 -0.325 RESID 11 (L): CB 46.960 46.960 43.714 3.246 RESID 11 (L): H 8.790 8.790 8.759 0.031 RESID 12 (K): N 119.690 119.690 121.500 -1.810 RESID 12 (K): HA 5.570 5.570 5.345 0.225 RESID 12 (K): C 174.610 174.610 175.044 -0.434 RESID 12 (K): CA 54.600 54.600 54.561 0.039 RESID 12 (K): CB 36.480 36.480 36.230 0.250 RESID 12 (K): H 8.550 8.550 8.459 0.091 RESID 13 (A): N 120.780 120.780 124.578 -3.798 RESID 13 (A): HA 4.720 4.720 4.680 0.040 RESID 13 (A): C 176.120 176.120 176.170 -0.050 RESID 13 (A): CA 52.230 52.230 51.900 0.330 RESID 13 (A): CB 24.780 24.780 21.422 3.357 RESID 13 (A): H 8.740 8.740 7.963 0.777 RESID 14 (Y): N 117.810 117.810 120.409 -2.599 RESID 14 (Y): HA 4.920 4.920 4.411 0.509 RESID 14 (Y): C 175.960 175.960 176.427 -0.467 RESID 14 (Y): CA 59.790 59.790 60.738 -0.948 RESID 14 (Y): CB 38.840 38.840 38.919 -0.079 RESID 14 (Y): H 8.670 8.670 8.821 -0.151 RESID 15 (D): N 118.650 118.650 117.566 1.084 RESID 15 (D): HA 4.890 4.890 5.022 -0.132 RESID 15 (D): C 175.980 175.980 177.033 -1.053 RESID 15 (D): CA 52.830 52.830 53.694 -0.864 RESID 15 (D): CB 42.420 42.420 41.093 1.327 RESID 15 (D): H 7.390 7.390 8.127 -0.737 RESID 16 (H): N 124.080 124.080 122.701 1.379 RESID 16 (H): HA 3.830 3.830 4.132 -0.302 RESID 16 (H): C 176.000 176.000 176.415 -0.415 RESID 16 (H): CA 59.190 59.190 59.633 -0.443 RESID 16 (H): CB 29.030 29.030 29.116 -0.086 RESID 16 (H): H 8.190 8.190 8.912 -0.722 RESID 17 (E): N 121.830 121.830 121.419 0.411 RESID 17 (E): HA 4.040 4.040 3.665 0.375 RESID 17 (E): C 179.540 179.540 178.626 0.914 RESID 17 (E): CA 59.520 59.520 59.104 0.416 RESID 17 (E): CB 29.020 29.020 28.568 0.452 RESID 17 (E): H 7.740 7.740 7.672 0.068 RESID 18 (L): N 121.120 121.120 119.533 1.587 RESID 18 (L): HA 4.030 4.030 4.021 0.009 RESID 18 (L): C 180.600 180.600 179.338 1.262 RESID 18 (L): CA 57.050 57.050 57.856 -0.806 RESID 18 (L): CB 42.390 42.390 41.387 1.003 RESID 18 (L): H 7.510 7.510 7.958 -0.448 RESID 19 (L): N 121.190 121.190 120.050 1.140 RESID 19 (L): HA 3.750 3.750 3.870 -0.120 RESID 19 (L): C 177.580 177.580 178.105 -0.525 RESID 19 (L): CA 57.950 57.950 58.057 -0.107 RESID 19 (L): CB 42.100 42.100 41.672 0.428 RESID 19 (L): H 7.780 7.780 7.797 -0.017 RESID 20 (D): N 119.750 119.750 119.944 -0.194 RESID 20 (D): HA 4.490 4.490 4.325 0.165 RESID 20 (D): C 179.450 179.450 178.753 0.697 RESID 20 (D): CA 58.070 58.070 57.759 0.311 RESID 20 (D): CB 40.130 40.130 40.073 0.057 RESID 20 (D): H 8.150 8.150 8.523 -0.373 RESID 21 (E): N 120.710 120.710 120.089 0.621 RESID 21 (E): HA 4.080 4.080 4.054 0.026 RESID 21 (E): C 179.370 179.370 178.866 0.504 RESID 21 (E): CA 59.210 59.210 59.340 -0.130 RESID 21 (E): CB 29.650 29.650 29.811 -0.161 RESID 21 (E): H 8.050 8.050 7.929 0.121 RESID 22 (S): N 116.150 116.150 115.666 0.484 RESID 22 (S): HA 4.090 4.090 4.211 -0.121 RESID 22 (S): C 175.000 175.000 176.672 -1.672 RESID 22 (S): CA 62.900 62.900 61.506 1.394 RESID 22 (S): CB 62.900 62.900 62.861 0.039 RESID 22 (S): H 7.950 7.950 7.998 -0.048 RESID 23 (A): N 123.240 123.240 124.127 -0.887 RESID 23 (A): HA 3.760 3.760 4.076 -0.316 RESID 23 (A): C 178.540 178.540 179.351 -0.811 RESID 23 (A): CA 55.190 55.190 55.514 -0.324 RESID 23 (A): CB 17.870 17.870 18.271 -0.401 RESID 23 (A): H 8.560 8.560 8.176 0.384 RESID 24 (K): N 116.780 116.780 118.718 -1.938 RESID 24 (K): HA 3.840 3.840 3.931 -0.091 RESID 24 (K): C 178.720 178.720 178.437 0.283 RESID 24 (K): CA 59.940 59.940 59.639 0.301 RESID 24 (K): CB 32.250 32.250 32.319 -0.069 RESID 24 (K): H 7.750 7.750 8.144 -0.394 RESID 25 (K): N 118.950 118.950 119.692 -0.742 RESID 25 (K): HA 4.040 4.040 4.035 0.005 RESID 25 (K): C 178.720 178.720 179.001 -0.281 RESID 25 (K): CA 59.000 59.000 59.583 -0.583 RESID 25 (K): CB 32.120 32.120 32.437 -0.317 RESID 25 (K): H 7.580 7.580 8.083 -0.503 RESID 26 (I): N 118.310 118.310 120.195 -1.885 RESID 26 (I): HA 3.470 3.470 3.669 -0.199 RESID 26 (I): CA 65.060 65.060 65.240 -0.180 RESID 26 (I): CB 36.720 36.720 37.930 -1.210 RESID 26 (I): H 7.610 7.610 8.227 -0.617 RESID 27 (V): N 118.900 118.900 120.720 -1.820 RESID 27 (V): HA 3.390 3.390 3.515 -0.125 RESID 27 (V): C 177.550 177.550 178.386 -0.836 RESID 27 (V): CA 67.630 67.630 67.338 0.292 RESID 27 (V): CB 31.420 31.420 30.973 0.447 RESID 27 (V): H 7.950 7.950 8.295 -0.345 RESID 28 (E): N 118.800 118.800 119.819 -1.019 RESID 28 (E): HA 3.980 3.980 4.061 -0.081 RESID 28 (E): C 180.130 180.130 179.611 0.519 RESID 28 (E): CA 59.740 59.740 59.410 0.330 RESID 28 (E): CB 29.380 29.380 29.196 0.184 RESID 28 (E): H 8.180 8.180 8.100 0.080 RESID 29 (V): N 120.730 120.730 119.729 1.001 RESID 29 (V): HA 3.710 3.710 3.824 -0.114 RESID 29 (V): C 179.240 179.240 178.420 0.820 RESID 29 (V): CA 66.290 66.290 64.795 1.495 RESID 29 (V): CB 31.420 31.420 30.801 0.619 RESID 29 (V): H 8.120 8.120 7.858 0.262 RESID 30 (A): N 123.770 123.770 122.918 0.852 RESID 30 (A): HA 3.880 3.880 3.993 -0.113 RESID 30 (A): C 179.630 179.630 179.765 -0.135 RESID 30 (A): CA 55.560 55.560 55.295 0.265 RESID 30 (A): CB 18.000 18.000 18.470 -0.470 RESID 30 (A): H 8.310 8.310 8.778 -0.468 RESID 31 (K): N 118.260 118.260 118.872 -0.612 RESID 31 (K): HA 4.200 4.200 4.065 0.135 RESID 31 (K): C 180.710 180.710 178.454 2.256 RESID 31 (K): CA 59.910 59.910 58.910 1.000 RESID 31 (K): CB 32.270 32.270 32.289 -0.019 RESID 31 (K): H 8.710 8.710 8.417 0.293 RESID 32 (S): N 115.760 115.760 112.474 3.286 RESID 32 (S): HA 4.380 4.380 4.310 0.070 RESID 32 (S): C 175.120 175.120 175.141 -0.021 RESID 32 (S): CA 61.300 61.300 60.419 0.881 RESID 32 (S): CB 63.220 63.220 63.594 -0.374 RESID 32 (S): H 8.310 8.310 7.825 0.485 RESID 33 (T): N 108.990 108.990 113.852 -4.862 RESID 33 (T): HA 4.490 4.490 4.351 0.139 RESID 33 (T): C 173.390 173.390 174.585 -1.195 RESID 33 (T): CA 60.910 60.910 61.662 -0.752 RESID 33 (T): CB 68.860 68.860 70.344 -1.484 RESID 33 (T): H 7.330 7.330 7.603 -0.273 RESID 34 (N): N 115.250 115.250 119.393 -4.143 RESID 34 (N): HA 4.450 4.450 4.454 -0.004 RESID 34 (N): C 174.490 174.490 175.682 -1.192 RESID 34 (N): CA 54.800 54.800 55.276 -0.476 RESID 34 (N): CB 37.160 37.160 38.538 -1.378 RESID 34 (N): H 7.910 7.910 8.872 -0.962 RESID 35 (S): N 113.160 113.160 113.480 -0.320 RESID 35 (S): HA 4.830 4.830 4.614 0.216 RESID 35 (S): C 173.250 173.250 173.945 -0.695 RESID 35 (S): CA 58.550 58.550 58.942 -0.392 RESID 35 (S): CB 64.910 64.910 64.100 0.810 RESID 35 (S): H 7.800 7.800 8.063 -0.263 RESID 36 (K): N 123.770 123.770 121.247 2.523 RESID 36 (K): HA 4.420 4.420 4.687 -0.267 RESID 36 (K): C 175.270 175.270 175.306 -0.036 RESID 36 (K): CA 56.290 56.290 55.338 0.952 RESID 36 (K): CB 33.390 33.390 35.980 -2.590 RESID 36 (K): H 8.390 8.390 8.344 0.046 RESID 37 (V): N 119.710 119.710 121.940 -2.230 RESID 37 (V): HA 5.010 5.010 4.792 0.218 RESID 37 (V): C 175.120 175.120 175.102 0.018 RESID 37 (V): CA 59.800 59.800 61.137 -1.337 RESID 37 (V): CB 35.260 35.260 34.740 0.520 RESID 37 (V): H 8.130 8.130 8.425 -0.295 RESID 38 (S): N 121.650 121.650 120.721 0.929 RESID 38 (S): HA 4.810 4.810 4.807 0.003 RESID 38 (S): C 173.290 173.290 173.449 -0.159 RESID 38 (S): CA 56.930 56.930 56.675 0.256 RESID 38 (S): CB 64.420 64.420 64.596 -0.176 RESID 38 (S): H 9.060 9.060 9.120 -0.060 RESID 39 (G): N 112.740 112.740 112.441 0.299 RESID 39 (G): CA 43.180 43.180 44.564 -1.384 RESID 39 (G): H 8.430 8.430 8.239 0.191 RESID 40 (P): HA 4.760 4.760 4.450 0.310 RESID 40 (P): C 175.760 175.760 175.673 0.087 RESID 40 (P): CA 61.350 61.350 63.040 -1.690 RESID 40 (P): CB 34.780 34.780 32.729 2.051 RESID 41 (I): N 125.440 125.440 122.912 2.528 RESID 41 (I): HA 4.750 4.750 4.525 0.225 RESID 41 (I): CA 57.700 57.700 58.511 -0.811 RESID 41 (I): CB 40.570 40.570 38.507 2.063 RESID 41 (I): H 9.560 9.560 8.706 0.854 RESID 42 (P): HA 4.820 4.820 4.541 0.279 RESID 42 (P): C 175.600 175.600 175.853 -0.253 RESID 42 (P): CA 62.720 62.720 62.881 -0.161 RESID 42 (P): CB 31.740 31.740 32.327 -0.587 RESID 43 (L): N 123.010 123.010 123.780 -0.770 RESID 43 (L): HA 4.830 4.830 4.848 -0.018 RESID 43 (L): CA 51.960 51.960 51.698 0.262 RESID 43 (L): CB 42.460 42.460 43.364 -0.904 RESID 43 (L): H 7.230 7.230 8.063 -0.833 RESID 44 (P): HA 4.370 4.370 4.518 -0.148 RESID 44 (P): C 176.620 176.620 176.291 0.329 RESID 44 (P): CA 63.660 63.660 62.777 0.883 RESID 44 (P): CB 31.780 31.780 32.000 -0.220 RESID 45 (T): N 121.280 121.280 119.209 2.071 RESID 45 (T): HA 4.380 4.380 4.885 -0.505 RESID 45 (T): CA 63.240 63.240 62.900 0.340 RESID 45 (T): CB 69.520 69.520 69.724 -0.204 RESID 45 (T): H 8.360 8.360 8.277 0.083 RESID 46 (E): C 176.830 176.830 176.009 0.821 RESID 46 (E): CB 24.950 24.950 32.647 -7.697 RESID 47 (S): N 121.430 121.430 118.564 2.866 RESID 47 (S): HA 4.910 4.910 4.085 0.825 RESID 47 (S): CA 55.810 55.810 58.675 -2.865 RESID 47 (S): CB 64.100 64.100 62.545 1.555 RESID 47 (S): H 7.820 7.820 9.146 -1.326 RESID 48 (R): HA 3.650 3.650 3.910 -0.260 RESID 48 (R): C 173.650 173.650 174.744 -1.094 RESID 48 (R): CA 58.000 58.000 56.993 1.007 RESID 48 (R): CB 28.170 28.170 28.774 -0.604 RESID 49 (V): N 119.480 119.480 117.201 2.279 RESID 49 (V): HA 3.530 3.530 4.163 -0.633 RESID 49 (V): C 174.680 174.680 174.733 -0.053 RESID 49 (V): CA 62.880 62.880 60.538 2.342 RESID 49 (V): CB 32.030 32.030 35.309 -3.279 RESID 49 (V): H 7.700 7.700 7.782 -0.082 RESID 50 (H): N 128.530 128.530 125.400 3.130 RESID 50 (H): HA 4.720 4.720 4.893 -0.173 RESID 50 (H): C 175.470 175.470 174.207 1.263 RESID 50 (H): CA 55.380 55.380 54.862 0.518 RESID 50 (H): CB 32.950 32.950 31.954 0.996 RESID 50 (H): H 8.350 8.350 8.222 0.128 RESID 51 (K): N 117.460 117.460 120.399 -2.939 RESID 51 (K): HA 5.770 5.770 5.606 0.164 RESID 51 (K): C 177.900 177.900 175.271 2.629 RESID 51 (K): CA 55.210 55.210 55.136 0.074 RESID 51 (K): CB 39.360 39.360 36.473 2.887 RESID 51 (K): H 8.940 8.940 8.680 0.260 RESID 52 (R): N 120.830 120.830 120.247 0.583 RESID 52 (R): HA 5.240 5.240 5.160 0.080 RESID 52 (R): C 173.860 173.860 173.967 -0.107 RESID 52 (R): CA 53.070 53.070 54.734 -1.665 RESID 52 (R): CB 34.830 34.830 34.736 0.094 RESID 52 (R): H 8.990 8.990 8.421 0.569 RESID 53 (L): N 122.250 122.250 123.642 -1.392 RESID 53 (L): HA 5.440 5.440 5.321 0.119 RESID 53 (L): C 176.140 176.140 174.794 1.346 RESID 53 (L): CA 53.800 53.800 53.088 0.712 RESID 53 (L): CB 46.410 46.410 45.727 0.683 RESID 53 (L): H 8.880 8.880 9.074 -0.194 RESID 54 (I): N 124.790 124.790 127.488 -2.698 RESID 54 (I): HA 4.420 4.420 4.610 -0.190 RESID 54 (I): C 173.160 173.160 174.750 -1.590 RESID 54 (I): CA 61.420 61.420 60.361 1.060 RESID 54 (I): CB 43.480 43.480 40.017 3.463 RESID 54 (I): H 9.280 9.280 8.554 0.726 RESID 55 (D): N 126.260 126.260 128.265 -2.005 RESID 55 (D): HA 5.800 5.800 5.115 0.685 RESID 55 (D): C 175.300 175.300 175.461 -0.161 RESID 55 (D): CA 53.120 53.120 53.430 -0.310 RESID 55 (D): CB 43.530 43.530 42.489 1.041 RESID 55 (D): H 8.560 8.560 8.452 0.108 RESID 56 (I): N 122.260 122.260 121.703 0.557 RESID 56 (I): HA 4.620 4.620 4.734 -0.114 RESID 56 (I): C 174.610 174.610 175.524 -0.914 RESID 56 (I): CA 60.160 60.160 60.278 -0.118 RESID 56 (I): CB 38.520 38.520 40.712 -2.192 RESID 56 (I): H 9.100 9.100 8.684 0.416 RESID 57 (I): N 128.860 128.860 127.255 1.605 RESID 57 (I): HA 4.200 4.200 4.366 -0.166 RESID 57 (I): C 174.350 174.350 175.083 -0.733 RESID 57 (I): CA 60.810 60.810 60.156 0.654 RESID 57 (I): CB 39.300 39.300 40.651 -1.351 RESID 57 (I): H 8.480 8.480 9.292 -0.812 RESID 58 (D): N 122.140 122.140 122.955 -0.815 RESID 58 (D): HA 4.450 4.450 4.412 0.038 RESID 58 (D): CA 55.110 55.110 54.674 0.436 RESID 58 (D): CB 39.500 39.500 40.103 -0.603 RESID 58 (D): H 8.760 8.760 8.560 0.200 RESID 59 (P): HA 4.430 4.430 4.383 0.047 RESID 59 (P): C 176.690 176.690 175.967 0.723 RESID 59 (P): CA 62.260 62.260 62.909 -0.649 RESID 59 (P): CB 31.590 31.590 32.482 -0.892 RESID 60 (S): N 117.890 117.890 117.151 0.739 RESID 60 (S): HA 4.920 4.920 4.864 0.056 RESID 60 (S): CA 56.020 56.020 55.138 0.882 RESID 60 (S): CB 64.140 64.140 64.491 -0.351 RESID 60 (S): H 8.050 8.050 7.801 0.249 RESID 61 (P): HA 4.240 4.240 4.362 -0.122 RESID 61 (P): CA 66.000 66.000 64.866 1.134 RESID 61 (P): CB 32.100 32.100 31.944 0.156 RESID 62 (K): HA 4.150 4.150 4.124 0.026 RESID 62 (K): C 179.040 179.040 178.812 0.228 RESID 62 (K): CA 58.690 58.690 59.138 -0.448 RESID 62 (K): CB 32.330 32.330 32.072 0.259 RESID 63 (T): N 118.760 118.760 116.843 1.917 RESID 63 (T): HA 3.880 3.880 4.093 -0.213 RESID 63 (T): C 175.480 175.480 176.015 -0.535 RESID 63 (T): CA 66.680 66.680 66.652 0.028 RESID 63 (T): CB 68.380 68.380 68.801 -0.421 RESID 63 (T): H 7.940 7.940 7.455 0.485 RESID 64 (I): N 119.800 119.800 121.989 -2.189 RESID 64 (I): HA 3.460 3.460 3.632 -0.172 RESID 64 (I): C 176.830 176.830 177.299 -0.469 RESID 64 (I): CA 65.180 65.180 65.283 -0.103 RESID 64 (I): CB 36.720 36.720 37.775 -1.055 RESID 64 (I): H 7.620 7.620 7.449 0.171 RESID 65 (D): N 118.090 118.090 119.833 -1.743 RESID 65 (D): HA 4.220 4.220 4.274 -0.054 RESID 65 (D): C 177.620 177.620 177.948 -0.328 RESID 65 (D): CA 57.910 57.910 57.725 0.185 RESID 65 (D): CB 42.150 42.150 40.945 1.205 RESID 65 (D): H 7.790 7.790 7.822 -0.032 RESID 66 (A): N 118.370 118.370 122.083 -3.713 RESID 66 (A): HA 3.950 3.950 4.119 -0.169 RESID 66 (A): C 181.140 181.140 179.588 1.552 RESID 66 (A): CA 54.970 54.970 54.993 -0.023 RESID 66 (A): CB 18.670 18.670 18.484 0.186 RESID 66 (A): H 7.620 7.620 7.567 0.053 RESID 67 (L): N 118.030 118.030 119.624 -1.594 RESID 67 (L): HA 3.950 3.950 4.024 -0.074 RESID 67 (L): C 178.210 178.210 178.320 -0.110 RESID 67 (L): CA 57.420 57.420 57.687 -0.267 RESID 67 (L): CB 42.100 42.100 41.797 0.303 RESID 67 (L): H 8.180 8.180 7.567 0.613 RESID 68 (M): N 114.280 114.280 116.099 -1.819 RESID 68 (M): HA 4.260 4.260 4.150 0.110 RESID 68 (M): C 177.050 177.050 178.535 -1.485 RESID 68 (M): CA 56.990 56.990 58.146 -1.156 RESID 68 (M): CB 32.390 32.390 32.647 -0.257 RESID 68 (M): H 7.770 7.770 7.715 0.055 RESID 69 (R): N 115.480 115.480 117.389 -1.909 RESID 69 (R): HA 4.410 4.410 4.246 0.164 RESID 69 (R): C 176.480 176.480 177.093 -0.613 RESID 69 (R): CA 55.560 55.560 57.861 -2.301 RESID 69 (R): CB 30.970 30.970 31.009 -0.039 RESID 69 (R): H 7.180 7.180 7.567 -0.387 RESID 70 (I): N 119.930 119.930 119.594 0.336 RESID 70 (I): HA 3.930 3.930 4.128 -0.198 RESID 70 (I): CA 62.270 62.270 60.536 1.734 RESID 70 (I): CB 39.050 39.050 39.036 0.014 RESID 70 (I): H 7.070 7.070 7.595 -0.525 RESID 71 (N): HA 4.860 4.860 4.851 0.009 RESID 71 (N): C 174.190 174.190 175.412 -1.222 RESID 71 (N): CA 52.330 52.330 52.120 0.210 RESID 71 (N): CB 39.180 39.180 40.058 -0.878 RESID 72 (L): N 125.700 125.700 123.463 2.237 RESID 72 (L): HA 4.610 4.610 4.495 0.115 RESID 72 (L): CA 52.410 52.410 53.681 -1.271 RESID 72 (L): CB 41.670 41.670 40.679 0.991 RESID 72 (L): H 8.440 8.440 8.345 0.095 RESID 73 (P): HA 4.420 4.420 4.431 -0.011 RESID 73 (P): C 176.110 176.110 176.426 -0.316 RESID 73 (P): CA 62.240 62.240 62.360 -0.120 RESID 73 (P): CB 32.450 32.450 32.402 0.048 RESID 74 (A): N 123.290 123.290 123.370 -0.080 RESID 74 (A): HA 4.170 4.170 4.091 0.079 RESID 74 (A): C 178.430 178.430 178.776 -0.346 RESID 74 (A): CA 53.550 53.550 53.163 0.387 RESID 74 (A): CB 18.300 18.300 18.742 -0.442 RESID 74 (A): H 8.160 8.160 8.220 -0.060 RESID 75 (G): N 106.750 106.750 108.643 -1.893 RESID 75 (G): C 174.140 174.140 173.191 0.949 RESID 75 (G): CA 45.020 45.020 45.258 -0.237 RESID 75 (G): H 8.420 8.420 8.529 -0.109 RESID 76 (V): N 120.550 120.550 118.886 1.664 RESID 76 (V): HA 4.660 4.660 5.053 -0.393 RESID 76 (V): C 174.120 174.120 174.410 -0.290 RESID 76 (V): CA 61.070 61.070 59.962 1.108 RESID 76 (V): CB 32.960 32.960 34.682 -1.722 RESID 76 (V): H 7.460 7.460 7.369 0.091 RESID 77 (D): N 128.070 128.070 122.883 5.187 RESID 77 (D): HA 4.970 4.970 4.934 0.036 RESID 77 (D): C 175.020 175.020 174.518 0.502 RESID 77 (D): CA 53.550 53.550 52.434 1.116 RESID 77 (D): CB 43.840 43.840 44.512 -0.672 RESID 77 (D): H 8.950 8.950 8.400 0.550 RESID 78 (V): N 122.000 122.000 117.145 4.855 RESID 78 (V): HA 4.850 4.850 5.347 -0.497 RESID 78 (V): C 174.280 174.280 174.363 -0.083 RESID 78 (V): CA 60.720 60.720 59.888 0.832 RESID 78 (V): CB 34.600 34.600 35.864 -1.264 RESID 78 (V): H 8.460 8.460 8.212 0.248 RESID 79 (E): N 127.380 127.380 123.174 4.206 RESID 79 (E): CA 54.800 54.800 55.261 -0.461 RESID 79 (E): CB 33.610 33.610 32.335 1.275 RESID 79 (E): H 8.820 8.820 8.172 0.648 N HA C CA CB H RESID 4 (G): -0.386 ----- -0.257 0.555 ----- -0.169 RESID 5 (Q): 0.615 -0.048 0.097 1.729 -0.796 0.135 RESID 6 (K): -1.080 -0.049 -0.504 0.265 0.613 -0.325 RESID 7 (I): -2.085 0.150 -1.035 0.520 -0.061 0.400 RESID 8 (R): 1.999 0.138 -0.673 0.354 -0.761 -0.037 RESID 9 (I): 3.239 0.388 -0.397 0.032 -1.425 1.161 RESID 10 (K): 0.251 0.116 -0.413 -0.685 0.608 0.527 RESID 11 (L): -0.984 -0.046 0.008 -0.325 3.246 0.031 RESID 12 (K): -1.810 0.225 -0.434 0.039 0.250 0.091 RESID 13 (A): -3.798 0.040 -0.050 0.330 3.357 0.777 RESID 14 (Y): -2.599 0.509 -0.467 -0.948 -0.079 -0.151 RESID 15 (D): 1.084 -0.132 -1.053 -0.864 1.327 -0.737 RESID 16 (H): 1.379 -0.302 -0.415 -0.443 -0.086 -0.722 RESID 17 (E): 0.411 0.375 0.914 0.416 0.452 0.068 RESID 18 (L): 1.587 0.009 1.262 -0.806 1.003 -0.448 RESID 19 (L): 1.140 -0.120 -0.525 -0.107 0.428 -0.017 RESID 20 (D): -0.194 0.165 0.697 0.311 0.057 -0.373 RESID 21 (E): 0.621 0.026 0.504 -0.130 -0.161 0.121 RESID 22 (S): 0.484 -0.121 -1.672 1.394 0.039 -0.048 RESID 23 (A): -0.887 -0.316 -0.811 -0.324 -0.401 0.384 RESID 24 (K): -1.938 -0.091 0.283 0.301 -0.069 -0.394 RESID 25 (K): -0.742 0.005 -0.281 -0.583 -0.317 -0.503 RESID 26 (I): -1.885 -0.199 ----- -0.180 -1.210 -0.617 RESID 27 (V): -1.820 -0.125 -0.836 0.292 0.447 -0.345 RESID 28 (E): -1.019 -0.081 0.519 0.330 0.184 0.080 RESID 29 (V): 1.001 -0.114 0.820 1.495 0.619 0.262 RESID 30 (A): 0.852 -0.113 -0.135 0.265 -0.470 -0.468 RESID 31 (K): -0.612 0.135 2.256 1.000 -0.019 0.293 RESID 32 (S): 3.286 0.070 -0.021 0.881 -0.374 0.485 RESID 33 (T): -4.862 0.139 -1.195 -0.752 -1.484 -0.273 RESID 34 (N): -4.143 -0.004 -1.192 -0.476 -1.378 -0.962 RESID 35 (S): -0.320 0.216 -0.695 -0.392 0.810 -0.263 RESID 36 (K): 2.523 -0.267 -0.036 0.952 -2.590 0.046 RESID 37 (V): -2.230 0.218 0.018 -1.337 0.520 -0.295 RESID 38 (S): 0.929 0.003 -0.159 0.256 -0.176 -0.060 RESID 39 (G): 0.299 ----- ----- -1.384 ----- 0.191 RESID 40 (P): ----- 0.310 0.087 -1.690 2.051 ----- RESID 41 (I): 2.528 0.225 ----- -0.811 2.063 0.854 RESID 42 (P): ----- 0.279 -0.253 -0.161 -0.587 ----- RESID 43 (L): -0.770 -0.018 ----- 0.262 -0.904 -0.833 RESID 44 (P): ----- -0.148 0.329 0.883 -0.220 ----- RESID 45 (T): 2.071 -0.505 ----- 0.340 -0.204 0.083 RESID 46 (E): ----- ----- 0.821 ----- -7.697 ----- RESID 47 (S): 2.866 0.825 ----- -2.865 1.555 -1.326 RESID 48 (R): ----- -0.260 -1.094 1.007 -0.604 ----- RESID 49 (V): 2.279 -0.633 -0.053 2.342 -3.279 -0.082 RESID 50 (H): 3.130 -0.173 1.263 0.518 0.996 0.128 RESID 51 (K): -2.939 0.164 2.629 0.074 2.887 0.260 RESID 52 (R): 0.583 0.080 -0.107 -1.665 0.094 0.569 RESID 53 (L): -1.392 0.119 1.346 0.712 0.683 -0.194 RESID 54 (I): -2.698 -0.190 -1.590 1.060 3.463 0.726 RESID 55 (D): -2.005 0.685 -0.161 -0.310 1.041 0.108 RESID 56 (I): 0.557 -0.114 -0.914 -0.118 -2.192 0.416 RESID 57 (I): 1.605 -0.166 -0.733 0.654 -1.351 -0.812 RESID 58 (D): -0.815 0.038 ----- 0.436 -0.603 0.200 RESID 59 (P): ----- 0.047 0.723 -0.649 -0.892 ----- RESID 60 (S): 0.739 0.056 ----- 0.882 -0.351 0.249 RESID 61 (P): ----- -0.122 ----- 1.134 0.156 ----- RESID 62 (K): ----- 0.026 0.228 -0.448 0.259 ----- RESID 63 (T): 1.917 -0.213 -0.535 0.028 -0.421 0.485 RESID 64 (I): -2.189 -0.172 -0.469 -0.103 -1.055 0.171 RESID 65 (D): -1.743 -0.054 -0.328 0.185 1.205 -0.032 RESID 66 (A): -3.713 -0.169 1.552 -0.023 0.186 0.053 RESID 67 (L): -1.594 -0.074 -0.110 -0.267 0.303 0.613 RESID 68 (M): -1.819 0.110 -1.485 -1.156 -0.257 0.055 RESID 69 (R): -1.909 0.164 -0.613 -2.301 -0.039 -0.387 RESID 70 (I): 0.336 -0.198 ----- 1.734 0.014 -0.525 RESID 71 (N): ----- 0.009 -1.222 0.210 -0.878 ----- RESID 72 (L): 2.237 0.115 ----- -1.271 0.991 0.095 RESID 73 (P): ----- -0.011 -0.316 -0.120 0.048 ----- RESID 74 (A): -0.080 0.079 -0.346 0.387 -0.442 -0.060 RESID 75 (G): -1.893 ----- 0.949 -0.237 ----- -0.109 RESID 76 (V): 1.664 -0.393 -0.290 1.108 -1.722 0.091 RESID 77 (D): 5.187 0.036 0.502 1.116 -0.672 0.550 RESID 78 (V): 4.855 -0.497 -0.083 0.832 -1.264 0.248 RESID 79 (E): 4.206 ----- ----- -0.461 1.275 0.648 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 66 Average Difference: 0.007 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 79 Average Difference: -0.037 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 65 Average Difference: 0.108 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 76 Average Difference: -0.051 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 73 Average Difference: 0.058 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 66 Average Difference: -0.001 +/- 0.462 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.076 0.324 RESID 3 (G): CA 45.570 45.570 44.145 1.425 RESID 4 (G): N 109.110 109.110 105.871 3.239 RESID 4 (G): C 174.070 174.070 174.277 -0.207 RESID 4 (G): CA 45.410 45.410 44.879 0.531 RESID 4 (G): H 8.380 8.380 8.564 -0.184 RESID 5 (Q): N 119.810 119.810 119.811 -0.001 RESID 5 (Q): HA 4.470 4.470 4.583 -0.113 RESID 5 (Q): C 174.980 174.980 174.349 0.631 RESID 5 (Q): CA 56.300 56.300 54.808 1.492 RESID 5 (Q): CB 30.080 30.080 31.055 -0.975 RESID 5 (Q): H 8.280 8.280 8.119 0.161 RESID 6 (K): N 120.240 120.240 119.110 1.130 RESID 6 (K): HA 5.080 5.080 5.224 -0.144 RESID 6 (K): C 175.110 175.110 175.161 -0.051 RESID 6 (K): CA 55.330 55.330 54.706 0.624 RESID 6 (K): CB 35.450 35.450 35.502 -0.052 RESID 6 (K): H 8.080 8.080 8.310 -0.230 RESID 7 (I): N 120.690 120.690 122.633 -1.943 RESID 7 (I): HA 4.540 4.540 4.404 0.136 RESID 7 (I): C 173.880 173.880 175.014 -1.134 RESID 7 (I): CA 60.520 60.520 60.019 0.501 RESID 7 (I): CB 40.830 40.830 41.408 -0.578 RESID 7 (I): H 8.770 8.770 8.325 0.445 RESID 8 (R): N 127.060 127.060 124.034 3.026 RESID 8 (R): HA 5.330 5.330 5.273 0.057 RESID 8 (R): C 174.690 174.690 175.348 -0.658 RESID 8 (R): CA 55.070 55.070 54.722 0.348 RESID 8 (R): CB 32.370 32.370 33.085 -0.715 RESID 8 (R): H 8.480 8.480 8.489 -0.009 RESID 9 (I): N 127.670 127.670 123.790 3.880 RESID 9 (I): HA 4.800 4.800 4.425 0.375 RESID 9 (I): C 174.380 174.380 174.669 -0.289 RESID 9 (I): CA 60.240 60.240 60.193 0.047 RESID 9 (I): CB 39.860 39.860 41.357 -1.497 RESID 9 (I): H 9.540 9.540 8.709 0.831 RESID 10 (K): N 127.240 127.240 127.255 -0.015 RESID 10 (K): HA 5.220 5.220 5.335 -0.115 RESID 10 (K): C 175.130 175.130 175.788 -0.658 RESID 10 (K): CA 54.760 54.760 55.351 -0.591 RESID 10 (K): CB 34.940 34.940 34.572 0.368 RESID 10 (K): H 9.050 9.050 8.642 0.408 RESID 11 (L): N 124.480 124.480 125.027 -0.547 RESID 11 (L): HA 5.450 5.450 5.352 0.098 RESID 11 (L): C 176.000 176.000 176.035 -0.035 RESID 11 (L): CA 53.320 53.320 53.756 -0.436 RESID 11 (L): CB 46.960 46.960 43.751 3.209 RESID 11 (L): H 8.790 8.790 8.902 -0.112 RESID 12 (K): N 119.690 119.690 121.374 -1.684 RESID 12 (K): HA 5.570 5.570 5.255 0.315 RESID 12 (K): C 174.610 174.610 175.138 -0.528 RESID 12 (K): CA 54.600 54.600 54.852 -0.252 RESID 12 (K): CB 36.480 36.480 35.961 0.520 RESID 12 (K): H 8.550 8.550 8.575 -0.025 RESID 13 (A): N 120.780 120.780 126.089 -5.309 RESID 13 (A): HA 4.720 4.720 5.055 -0.335 RESID 13 (A): C 176.120 176.120 176.211 -0.091 RESID 13 (A): CA 52.230 52.230 51.855 0.374 RESID 13 (A): CB 24.780 24.780 21.966 2.814 RESID 13 (A): H 8.740 8.740 8.132 0.608 RESID 14 (Y): N 117.810 117.810 123.727 -5.917 RESID 14 (Y): HA 4.920 4.920 4.273 0.647 RESID 14 (Y): C 175.960 175.960 175.356 0.604 RESID 14 (Y): CA 59.790 59.790 61.865 -2.075 RESID 14 (Y): CB 38.840 38.840 39.073 -0.233 RESID 14 (Y): H 8.670 8.670 9.002 -0.332 RESID 15 (D): N 118.650 118.650 115.902 2.748 RESID 15 (D): HA 4.890 4.890 4.975 -0.085 RESID 15 (D): C 175.980 175.980 176.994 -1.014 RESID 15 (D): CA 52.830 52.830 53.692 -0.862 RESID 15 (D): CB 42.420 42.420 42.255 0.165 RESID 15 (D): H 7.390 7.390 8.037 -0.647 RESID 16 (H): N 124.080 124.080 122.756 1.324 RESID 16 (H): HA 3.830 3.830 4.203 -0.373 RESID 16 (H): C 176.000 176.000 176.426 -0.426 RESID 16 (H): CA 59.190 59.190 58.997 0.193 RESID 16 (H): CB 29.030 29.030 29.296 -0.265 RESID 16 (H): H 8.190 8.190 8.892 -0.702 RESID 17 (E): N 121.830 121.830 121.087 0.743 RESID 17 (E): HA 4.040 4.040 3.728 0.312 RESID 17 (E): C 179.540 179.540 178.021 1.519 RESID 17 (E): CA 59.520 59.520 59.548 -0.028 RESID 17 (E): CB 29.020 29.020 29.052 -0.032 RESID 17 (E): H 7.740 7.740 7.943 -0.203 RESID 18 (L): N 121.120 121.120 118.901 2.219 RESID 18 (L): HA 4.030 4.030 4.084 -0.054 RESID 18 (L): C 180.600 180.600 179.421 1.179 RESID 18 (L): CA 57.050 57.050 57.681 -0.631 RESID 18 (L): CB 42.390 42.390 41.744 0.646 RESID 18 (L): H 7.510 7.510 7.490 0.020 RESID 19 (L): N 121.190 121.190 121.139 0.051 RESID 19 (L): HA 3.750 3.750 3.853 -0.103 RESID 19 (L): C 177.580 177.580 178.159 -0.579 RESID 19 (L): CA 57.950 57.950 58.406 -0.456 RESID 19 (L): CB 42.100 42.100 41.784 0.316 RESID 19 (L): H 7.780 7.780 7.583 0.197 RESID 20 (D): N 119.750 119.750 119.130 0.620 RESID 20 (D): HA 4.490 4.490 4.244 0.246 RESID 20 (D): C 179.450 179.450 178.488 0.962 RESID 20 (D): CA 58.070 58.070 57.719 0.351 RESID 20 (D): CB 40.130 40.130 40.585 -0.455 RESID 20 (D): H 8.150 8.150 8.680 -0.530 RESID 21 (E): N 120.710 120.710 119.649 1.061 RESID 21 (E): HA 4.080 4.080 3.991 0.089 RESID 21 (E): C 179.370 179.370 178.898 0.472 RESID 21 (E): CA 59.210 59.210 59.613 -0.403 RESID 21 (E): CB 29.650 29.650 29.700 -0.050 RESID 21 (E): H 8.050 8.050 7.873 0.177 RESID 22 (S): N 116.150 116.150 116.666 -0.516 RESID 22 (S): HA 4.090 4.090 4.109 -0.019 RESID 22 (S): C 175.000 175.000 176.741 -1.741 RESID 22 (S): CA 62.900 62.900 61.768 1.132 RESID 22 (S): CB 62.900 62.900 62.978 -0.078 RESID 22 (S): H 7.950 7.950 8.156 -0.206 RESID 23 (A): N 123.240 123.240 123.973 -0.733 RESID 23 (A): HA 3.760 3.760 4.045 -0.285 RESID 23 (A): C 178.540 178.540 179.063 -0.523 RESID 23 (A): CA 55.190 55.190 55.206 -0.017 RESID 23 (A): CB 17.870 17.870 18.189 -0.319 RESID 23 (A): H 8.560 8.560 8.516 0.044 RESID 24 (K): N 116.780 116.780 118.899 -2.119 RESID 24 (K): HA 3.840 3.840 3.913 -0.073 RESID 24 (K): C 178.720 178.720 178.375 0.345 RESID 24 (K): CA 59.940 59.940 59.705 0.235 RESID 24 (K): CB 32.250 32.250 32.251 -0.001 RESID 24 (K): H 7.750 7.750 8.020 -0.270 RESID 25 (K): N 118.950 118.950 119.545 -0.595 RESID 25 (K): HA 4.040 4.040 4.058 -0.018 RESID 25 (K): C 178.720 178.720 179.171 -0.451 RESID 25 (K): CA 59.000 59.000 59.489 -0.489 RESID 25 (K): CB 32.120 32.120 32.385 -0.265 RESID 25 (K): H 7.580 7.580 7.775 -0.195 RESID 26 (I): N 118.310 118.310 120.288 -1.978 RESID 26 (I): HA 3.470 3.470 3.729 -0.259 RESID 26 (I): CA 65.060 65.060 65.196 -0.136 RESID 26 (I): CB 36.720 36.720 37.940 -1.220 RESID 26 (I): H 7.610 7.610 8.088 -0.478 RESID 27 (V): N 118.900 118.900 120.845 -1.945 RESID 27 (V): HA 3.390 3.390 3.549 -0.159 RESID 27 (V): C 177.550 177.550 178.291 -0.741 RESID 27 (V): CA 67.630 67.630 66.883 0.747 RESID 27 (V): CB 31.420 31.420 30.779 0.641 RESID 27 (V): H 7.950 7.950 8.499 -0.549 RESID 28 (E): N 118.800 118.800 119.935 -1.135 RESID 28 (E): HA 3.980 3.980 4.082 -0.102 RESID 28 (E): C 180.130 180.130 179.589 0.541 RESID 28 (E): CA 59.740 59.740 59.511 0.229 RESID 28 (E): CB 29.380 29.380 29.191 0.189 RESID 28 (E): H 8.180 8.180 8.165 0.015 RESID 29 (V): N 120.730 120.730 120.189 0.541 RESID 29 (V): HA 3.710 3.710 3.725 -0.015 RESID 29 (V): C 179.240 179.240 177.732 1.508 RESID 29 (V): CA 66.290 66.290 66.356 -0.066 RESID 29 (V): CB 31.420 31.420 31.541 -0.121 RESID 29 (V): H 8.120 8.120 7.686 0.434 RESID 30 (A): N 123.770 123.770 122.478 1.292 RESID 30 (A): HA 3.880 3.880 4.031 -0.151 RESID 30 (A): C 179.630 179.630 179.444 0.186 RESID 30 (A): CA 55.560 55.560 55.298 0.262 RESID 30 (A): CB 18.000 18.000 18.277 -0.277 RESID 30 (A): H 8.310 8.310 8.564 -0.254 RESID 31 (K): N 118.260 118.260 118.716 -0.456 RESID 31 (K): HA 4.200 4.200 4.009 0.191 RESID 31 (K): C 180.710 180.710 177.875 2.835 RESID 31 (K): CA 59.910 59.910 59.079 0.831 RESID 31 (K): CB 32.270 32.270 32.289 -0.019 RESID 31 (K): H 8.710 8.710 8.383 0.327 RESID 32 (S): N 115.760 115.760 111.206 4.554 RESID 32 (S): HA 4.380 4.380 4.281 0.099 RESID 32 (S): C 175.120 175.120 175.150 -0.030 RESID 32 (S): CA 61.300 61.300 59.816 1.484 RESID 32 (S): CB 63.220 63.220 63.517 -0.297 RESID 32 (S): H 8.310 8.310 7.747 0.563 RESID 33 (T): N 108.990 108.990 112.466 -3.476 RESID 33 (T): HA 4.490 4.490 4.436 0.054 RESID 33 (T): C 173.390 173.390 174.654 -1.264 RESID 33 (T): CA 60.910 60.910 61.356 -0.446 RESID 33 (T): CB 68.860 68.860 70.119 -1.259 RESID 33 (T): H 7.330 7.330 7.489 -0.159 RESID 34 (N): N 115.250 115.250 118.830 -3.580 RESID 34 (N): HA 4.450 4.450 4.485 -0.035 RESID 34 (N): C 174.490 174.490 175.808 -1.318 RESID 34 (N): CA 54.800 54.800 55.098 -0.298 RESID 34 (N): CB 37.160 37.160 38.673 -1.513 RESID 34 (N): H 7.910 7.910 8.707 -0.797 RESID 35 (S): N 113.160 113.160 114.672 -1.512 RESID 35 (S): HA 4.830 4.830 4.504 0.326 RESID 35 (S): C 173.250 173.250 173.809 -0.559 RESID 35 (S): CA 58.550 58.550 59.245 -0.695 RESID 35 (S): CB 64.910 64.910 64.543 0.367 RESID 35 (S): H 7.800 7.800 7.636 0.164 RESID 36 (K): N 123.770 123.770 120.196 3.574 RESID 36 (K): HA 4.420 4.420 4.702 -0.282 RESID 36 (K): C 175.270 175.270 175.183 0.087 RESID 36 (K): CA 56.290 56.290 55.150 1.140 RESID 36 (K): CB 33.390 33.390 35.814 -2.424 RESID 36 (K): H 8.390 8.390 8.469 -0.079 RESID 37 (V): N 119.710 119.710 122.397 -2.687 RESID 37 (V): HA 5.010 5.010 4.887 0.123 RESID 37 (V): C 175.120 175.120 174.663 0.457 RESID 37 (V): CA 59.800 59.800 59.486 0.314 RESID 37 (V): CB 35.260 35.260 34.394 0.866 RESID 37 (V): H 8.130 8.130 8.471 -0.341 RESID 38 (S): N 121.650 121.650 122.101 -0.451 RESID 38 (S): HA 4.810 4.810 4.891 -0.081 RESID 38 (S): C 173.290 173.290 173.084 0.206 RESID 38 (S): CA 56.930 56.930 56.709 0.221 RESID 38 (S): CB 64.420 64.420 65.126 -0.706 RESID 38 (S): H 9.060 9.060 9.240 -0.180 RESID 39 (G): N 112.740 112.740 112.441 0.299 RESID 39 (G): CA 43.180 43.180 44.663 -1.483 RESID 39 (G): H 8.430 8.430 8.269 0.161 RESID 40 (P): HA 4.760 4.760 4.483 0.277 RESID 40 (P): C 175.760 175.760 175.814 -0.054 RESID 40 (P): CA 61.350 61.350 62.856 -1.506 RESID 40 (P): CB 34.780 34.780 32.355 2.425 RESID 41 (I): N 125.440 125.440 122.917 2.523 RESID 41 (I): HA 4.750 4.750 4.432 0.318 RESID 41 (I): CA 57.700 57.700 58.553 -0.853 RESID 41 (I): CB 40.570 40.570 38.647 1.923 RESID 41 (I): H 9.560 9.560 8.861 0.699 RESID 42 (P): HA 4.820 4.820 4.517 0.303 RESID 42 (P): C 175.600 175.600 175.804 -0.204 RESID 42 (P): CA 62.720 62.720 63.027 -0.307 RESID 42 (P): CB 31.740 31.740 32.245 -0.505 RESID 43 (L): N 123.010 123.010 124.150 -1.140 RESID 43 (L): HA 4.830 4.830 4.859 -0.029 RESID 43 (L): CA 51.960 51.960 51.670 0.290 RESID 43 (L): CB 42.460 42.460 43.807 -1.347 RESID 43 (L): H 7.230 7.230 8.058 -0.828 RESID 44 (P): HA 4.370 4.370 4.544 -0.174 RESID 44 (P): C 176.620 176.620 176.041 0.579 RESID 44 (P): CA 63.660 63.660 62.708 0.952 RESID 44 (P): CB 31.780 31.780 31.921 -0.141 RESID 45 (T): N 121.280 121.280 113.171 8.109 RESID 45 (T): HA 4.380 4.380 4.706 -0.326 RESID 45 (T): CA 63.240 63.240 60.465 2.775 RESID 45 (T): CB 69.520 69.520 70.492 -0.972 RESID 45 (T): H 8.360 8.360 8.097 0.263 RESID 46 (E): C 176.830 176.830 175.957 0.873 RESID 46 (E): CB 24.950 24.950 32.259 -7.309 RESID 47 (S): N 121.430 121.430 121.507 -0.077 RESID 47 (S): HA 4.910 4.910 4.063 0.847 RESID 47 (S): CA 55.810 55.810 59.456 -3.646 RESID 47 (S): CB 64.100 64.100 61.928 2.172 RESID 47 (S): H 7.820 7.820 9.094 -1.274 RESID 48 (R): HA 3.650 3.650 3.782 -0.132 RESID 48 (R): C 173.650 173.650 174.213 -0.563 RESID 48 (R): CA 58.000 58.000 56.899 1.101 RESID 48 (R): CB 28.170 28.170 28.971 -0.801 RESID 49 (V): N 119.480 119.480 117.487 1.993 RESID 49 (V): HA 3.530 3.530 4.003 -0.473 RESID 49 (V): C 174.680 174.680 175.264 -0.584 RESID 49 (V): CA 62.880 62.880 60.442 2.438 RESID 49 (V): CB 32.030 32.030 33.965 -1.935 RESID 49 (V): H 7.700 7.700 7.672 0.028 RESID 50 (H): N 128.530 128.530 125.713 2.817 RESID 50 (H): HA 4.720 4.720 4.890 -0.170 RESID 50 (H): C 175.470 175.470 173.854 1.616 RESID 50 (H): CA 55.380 55.380 55.207 0.173 RESID 50 (H): CB 32.950 32.950 32.433 0.517 RESID 50 (H): H 8.350 8.350 8.290 0.060 RESID 51 (K): N 117.460 117.460 120.776 -3.316 RESID 51 (K): HA 5.770 5.770 5.620 0.150 RESID 51 (K): C 177.900 177.900 175.297 2.603 RESID 51 (K): CA 55.210 55.210 55.038 0.172 RESID 51 (K): CB 39.360 39.360 36.380 2.980 RESID 51 (K): H 8.940 8.940 8.676 0.264 RESID 52 (R): N 120.830 120.830 120.348 0.482 RESID 52 (R): HA 5.240 5.240 5.229 0.011 RESID 52 (R): C 173.860 173.860 174.153 -0.293 RESID 52 (R): CA 53.070 53.070 54.678 -1.608 RESID 52 (R): CB 34.830 34.830 34.613 0.217 RESID 52 (R): H 8.990 8.990 8.435 0.555 RESID 53 (L): N 122.250 122.250 123.753 -1.503 RESID 53 (L): HA 5.440 5.440 5.494 -0.054 RESID 53 (L): C 176.140 176.140 174.839 1.301 RESID 53 (L): CA 53.800 53.800 52.955 0.845 RESID 53 (L): CB 46.410 46.410 45.764 0.646 RESID 53 (L): H 8.880 8.880 9.184 -0.304 RESID 54 (I): N 124.790 124.790 127.139 -2.349 RESID 54 (I): HA 4.420 4.420 4.611 -0.191 RESID 54 (I): C 173.160 173.160 174.769 -1.609 RESID 54 (I): CA 61.420 61.420 60.364 1.056 RESID 54 (I): CB 43.480 43.480 40.415 3.065 RESID 54 (I): H 9.280 9.280 9.100 0.180 RESID 55 (D): N 126.260 126.260 127.810 -1.550 RESID 55 (D): HA 5.800 5.800 5.271 0.529 RESID 55 (D): C 175.300 175.300 175.438 -0.138 RESID 55 (D): CA 53.120 53.120 53.170 -0.050 RESID 55 (D): CB 43.530 43.530 42.777 0.753 RESID 55 (D): H 8.560 8.560 8.674 -0.114 RESID 56 (I): N 122.260 122.260 122.015 0.245 RESID 56 (I): HA 4.620 4.620 4.740 -0.120 RESID 56 (I): C 174.610 174.610 174.773 -0.163 RESID 56 (I): CA 60.160 60.160 60.325 -0.165 RESID 56 (I): CB 38.520 38.520 40.719 -2.200 RESID 56 (I): H 9.100 9.100 8.694 0.406 RESID 57 (I): N 128.860 128.860 125.697 3.163 RESID 57 (I): HA 4.200 4.200 4.417 -0.217 RESID 57 (I): C 174.350 174.350 175.486 -1.136 RESID 57 (I): CA 60.810 60.810 60.063 0.747 RESID 57 (I): CB 39.300 39.300 40.834 -1.534 RESID 57 (I): H 8.480 8.480 9.262 -0.782 RESID 58 (D): N 122.140 122.140 123.436 -1.296 RESID 58 (D): HA 4.450 4.450 4.382 0.068 RESID 58 (D): CA 55.110 55.110 54.328 0.782 RESID 58 (D): CB 39.500 39.500 40.744 -1.244 RESID 58 (D): H 8.760 8.760 8.326 0.434 RESID 59 (P): HA 4.430 4.430 4.422 0.008 RESID 59 (P): C 176.690 176.690 176.373 0.317 RESID 59 (P): CA 62.260 62.260 62.932 -0.672 RESID 59 (P): CB 31.590 31.590 32.556 -0.966 RESID 60 (S): N 117.890 117.890 117.170 0.720 RESID 60 (S): HA 4.920 4.920 4.860 0.060 RESID 60 (S): CA 56.020 56.020 55.567 0.453 RESID 60 (S): CB 64.140 64.140 64.289 -0.149 RESID 60 (S): H 8.050 8.050 7.775 0.275 RESID 61 (P): HA 4.240 4.240 4.377 -0.137 RESID 61 (P): CA 66.000 66.000 64.903 1.097 RESID 61 (P): CB 32.100 32.100 31.801 0.299 RESID 62 (K): HA 4.150 4.150 4.177 -0.027 RESID 62 (K): C 179.040 179.040 178.732 0.308 RESID 62 (K): CA 58.690 58.690 59.330 -0.640 RESID 62 (K): CB 32.330 32.330 31.884 0.446 RESID 63 (T): N 118.760 118.760 115.878 2.882 RESID 63 (T): HA 3.880 3.880 4.128 -0.248 RESID 63 (T): C 175.480 175.480 176.137 -0.657 RESID 63 (T): CA 66.680 66.680 66.502 0.178 RESID 63 (T): CB 68.380 68.380 68.432 -0.052 RESID 63 (T): H 7.940 7.940 7.490 0.450 RESID 64 (I): N 119.800 119.800 121.930 -2.130 RESID 64 (I): HA 3.460 3.460 3.689 -0.229 RESID 64 (I): C 176.830 176.830 177.417 -0.587 RESID 64 (I): CA 65.180 65.180 65.098 0.082 RESID 64 (I): CB 36.720 36.720 37.568 -0.848 RESID 64 (I): H 7.620 7.620 7.373 0.247 RESID 65 (D): N 118.090 118.090 119.946 -1.856 RESID 65 (D): HA 4.220 4.220 4.313 -0.093 RESID 65 (D): C 177.620 177.620 178.506 -0.886 RESID 65 (D): CA 57.910 57.910 57.386 0.524 RESID 65 (D): CB 42.150 42.150 40.032 2.118 RESID 65 (D): H 7.790 7.790 7.845 -0.055 RESID 66 (A): N 118.370 118.370 122.079 -3.709 RESID 66 (A): HA 3.950 3.950 4.132 -0.182 RESID 66 (A): C 181.140 181.140 179.599 1.541 RESID 66 (A): CA 54.970 54.970 54.882 0.088 RESID 66 (A): CB 18.670 18.670 18.527 0.143 RESID 66 (A): H 7.620 7.620 7.597 0.023 RESID 67 (L): N 118.030 118.030 119.662 -1.632 RESID 67 (L): HA 3.950 3.950 3.966 -0.016 RESID 67 (L): C 178.210 178.210 178.370 -0.160 RESID 67 (L): CA 57.420 57.420 57.944 -0.524 RESID 67 (L): CB 42.100 42.100 42.111 -0.011 RESID 67 (L): H 8.180 8.180 7.543 0.637 RESID 68 (M): N 114.280 114.280 115.854 -1.574 RESID 68 (M): HA 4.260 4.260 4.148 0.112 RESID 68 (M): C 177.050 177.050 178.486 -1.436 RESID 68 (M): CA 56.990 56.990 58.174 -1.184 RESID 68 (M): CB 32.390 32.390 32.657 -0.267 RESID 68 (M): H 7.770 7.770 7.789 -0.019 RESID 69 (R): N 115.480 115.480 117.453 -1.973 RESID 69 (R): HA 4.410 4.410 4.254 0.156 RESID 69 (R): C 176.480 176.480 177.138 -0.658 RESID 69 (R): CA 55.560 55.560 57.888 -2.328 RESID 69 (R): CB 30.970 30.970 31.063 -0.093 RESID 69 (R): H 7.180 7.180 7.517 -0.337 RESID 70 (I): N 119.930 119.930 119.707 0.223 RESID 70 (I): HA 3.930 3.930 4.124 -0.194 RESID 70 (I): CA 62.270 62.270 60.562 1.708 RESID 70 (I): CB 39.050 39.050 39.023 0.027 RESID 70 (I): H 7.070 7.070 7.721 -0.651 RESID 71 (N): HA 4.860 4.860 4.865 -0.005 RESID 71 (N): C 174.190 174.190 175.228 -1.038 RESID 71 (N): CA 52.330 52.330 51.850 0.480 RESID 71 (N): CB 39.180 39.180 39.747 -0.567 RESID 72 (L): N 125.700 125.700 123.327 2.373 RESID 72 (L): HA 4.610 4.610 4.555 0.055 RESID 72 (L): CA 52.410 52.410 53.383 -0.973 RESID 72 (L): CB 41.670 41.670 40.747 0.923 RESID 72 (L): H 8.440 8.440 8.280 0.160 RESID 73 (P): HA 4.420 4.420 4.433 -0.013 RESID 73 (P): C 176.110 176.110 176.506 -0.396 RESID 73 (P): CA 62.240 62.240 62.424 -0.184 RESID 73 (P): CB 32.450 32.450 32.340 0.110 RESID 74 (A): N 123.290 123.290 123.467 -0.177 RESID 74 (A): HA 4.170 4.170 4.075 0.095 RESID 74 (A): C 178.430 178.430 178.841 -0.411 RESID 74 (A): CA 53.550 53.550 53.117 0.433 RESID 74 (A): CB 18.300 18.300 18.767 -0.467 RESID 74 (A): H 8.160 8.160 8.236 -0.076 RESID 75 (G): N 106.750 106.750 108.663 -1.913 RESID 75 (G): C 174.140 174.140 173.422 0.718 RESID 75 (G): CA 45.020 45.020 45.211 -0.191 RESID 75 (G): H 8.420 8.420 8.527 -0.107 RESID 76 (V): N 120.550 120.550 118.982 1.568 RESID 76 (V): HA 4.660 4.660 5.274 -0.614 RESID 76 (V): C 174.120 174.120 174.449 -0.329 RESID 76 (V): CA 61.070 61.070 60.385 0.685 RESID 76 (V): CB 32.960 32.960 34.952 -1.992 RESID 76 (V): H 7.460 7.460 7.338 0.122 RESID 77 (D): N 128.070 128.070 124.258 3.812 RESID 77 (D): HA 4.970 4.970 5.018 -0.048 RESID 77 (D): C 175.020 175.020 174.384 0.636 RESID 77 (D): CA 53.550 53.550 52.202 1.348 RESID 77 (D): CB 43.840 43.840 44.163 -0.323 RESID 77 (D): H 8.950 8.950 8.601 0.349 RESID 78 (V): N 122.000 122.000 116.392 5.608 RESID 78 (V): HA 4.850 4.850 5.248 -0.398 RESID 78 (V): C 174.280 174.280 174.098 0.182 RESID 78 (V): CA 60.720 60.720 59.130 1.590 RESID 78 (V): CB 34.600 34.600 35.274 -0.674 RESID 78 (V): H 8.460 8.460 8.198 0.262 RESID 79 (E): N 127.380 127.380 123.422 3.958 RESID 79 (E): CA 54.800 54.800 55.391 -0.591 RESID 79 (E): CB 33.610 33.610 32.233 1.377 RESID 79 (E): H 8.820 8.820 8.195 0.625 N HA C CA CB H RESID 4 (G): 3.239 ----- -0.207 0.531 ----- -0.184 RESID 5 (Q): -0.001 -0.113 0.631 1.492 -0.975 0.161 RESID 6 (K): 1.130 -0.144 -0.051 0.624 -0.052 -0.230 RESID 7 (I): -1.943 0.136 -1.134 0.501 -0.578 0.445 RESID 8 (R): 3.026 0.057 -0.658 0.348 -0.715 -0.009 RESID 9 (I): 3.880 0.375 -0.289 0.047 -1.497 0.831 RESID 10 (K): -0.015 -0.115 -0.658 -0.591 0.368 0.408 RESID 11 (L): -0.547 0.098 -0.035 -0.436 3.209 -0.112 RESID 12 (K): -1.684 0.315 -0.528 -0.252 0.520 -0.025 RESID 13 (A): -5.309 -0.335 -0.091 0.374 2.814 0.608 RESID 14 (Y): -5.917 0.647 0.604 -2.075 -0.233 -0.332 RESID 15 (D): 2.748 -0.085 -1.014 -0.862 0.165 -0.647 RESID 16 (H): 1.324 -0.373 -0.426 0.193 -0.265 -0.702 RESID 17 (E): 0.743 0.312 1.519 -0.028 -0.032 -0.203 RESID 18 (L): 2.219 -0.054 1.179 -0.631 0.646 0.020 RESID 19 (L): 0.051 -0.103 -0.579 -0.456 0.316 0.197 RESID 20 (D): 0.620 0.246 0.962 0.351 -0.455 -0.530 RESID 21 (E): 1.061 0.089 0.472 -0.403 -0.050 0.177 RESID 22 (S): -0.516 -0.019 -1.741 1.132 -0.078 -0.206 RESID 23 (A): -0.733 -0.285 -0.523 -0.017 -0.319 0.044 RESID 24 (K): -2.119 -0.073 0.345 0.235 -0.001 -0.270 RESID 25 (K): -0.595 -0.018 -0.451 -0.489 -0.265 -0.195 RESID 26 (I): -1.978 -0.259 ----- -0.136 -1.220 -0.478 RESID 27 (V): -1.945 -0.159 -0.741 0.747 0.641 -0.549 RESID 28 (E): -1.135 -0.102 0.541 0.229 0.189 0.015 RESID 29 (V): 0.541 -0.015 1.508 -0.066 -0.121 0.434 RESID 30 (A): 1.292 -0.151 0.186 0.262 -0.277 -0.254 RESID 31 (K): -0.456 0.191 2.835 0.831 -0.019 0.327 RESID 32 (S): 4.554 0.099 -0.030 1.484 -0.297 0.563 RESID 33 (T): -3.476 0.054 -1.264 -0.446 -1.259 -0.159 RESID 34 (N): -3.580 -0.035 -1.318 -0.298 -1.513 -0.797 RESID 35 (S): -1.512 0.326 -0.559 -0.695 0.367 0.164 RESID 36 (K): 3.574 -0.282 0.087 1.140 -2.424 -0.079 RESID 37 (V): -2.687 0.123 0.457 0.314 0.866 -0.341 RESID 38 (S): -0.451 -0.081 0.206 0.221 -0.706 -0.180 RESID 39 (G): 0.299 ----- ----- -1.483 ----- 0.161 RESID 40 (P): ----- 0.277 -0.054 -1.506 2.425 ----- RESID 41 (I): 2.523 0.318 ----- -0.853 1.923 0.699 RESID 42 (P): ----- 0.303 -0.204 -0.307 -0.505 ----- RESID 43 (L): -1.140 -0.029 ----- 0.290 -1.347 -0.828 RESID 44 (P): ----- -0.174 0.579 0.952 -0.141 ----- RESID 45 (T): 8.109 -0.326 ----- 2.775 -0.972 0.263 RESID 46 (E): ----- ----- 0.873 ----- -7.309 ----- RESID 47 (S): -0.077 0.847 ----- -3.646 2.172 -1.274 RESID 48 (R): ----- -0.132 -0.563 1.101 -0.801 ----- RESID 49 (V): 1.993 -0.473 -0.584 2.438 -1.935 0.028 RESID 50 (H): 2.817 -0.170 1.616 0.173 0.517 0.060 RESID 51 (K): -3.316 0.150 2.603 0.172 2.980 0.264 RESID 52 (R): 0.482 0.011 -0.293 -1.608 0.217 0.555 RESID 53 (L): -1.503 -0.054 1.301 0.845 0.646 -0.304 RESID 54 (I): -2.349 -0.191 -1.609 1.056 3.065 0.180 RESID 55 (D): -1.550 0.529 -0.138 -0.050 0.753 -0.114 RESID 56 (I): 0.245 -0.120 -0.163 -0.165 -2.200 0.406 RESID 57 (I): 3.163 -0.217 -1.136 0.747 -1.534 -0.782 RESID 58 (D): -1.296 0.068 ----- 0.782 -1.244 0.434 RESID 59 (P): ----- 0.008 0.317 -0.672 -0.966 ----- RESID 60 (S): 0.720 0.060 ----- 0.453 -0.149 0.275 RESID 61 (P): ----- -0.137 ----- 1.097 0.299 ----- RESID 62 (K): ----- -0.027 0.308 -0.640 0.446 ----- RESID 63 (T): 2.882 -0.248 -0.657 0.178 -0.052 0.450 RESID 64 (I): -2.130 -0.229 -0.587 0.082 -0.848 0.247 RESID 65 (D): -1.856 -0.093 -0.886 0.524 2.118 -0.055 RESID 66 (A): -3.709 -0.182 1.541 0.088 0.143 0.023 RESID 67 (L): -1.632 -0.016 -0.160 -0.524 -0.011 0.637 RESID 68 (M): -1.574 0.112 -1.436 -1.184 -0.267 -0.019 RESID 69 (R): -1.973 0.156 -0.658 -2.328 -0.093 -0.337 RESID 70 (I): 0.223 -0.194 ----- 1.708 0.027 -0.651 RESID 71 (N): ----- -0.005 -1.038 0.480 -0.567 ----- RESID 72 (L): 2.373 0.055 ----- -0.973 0.923 0.160 RESID 73 (P): ----- -0.013 -0.396 -0.184 0.110 ----- RESID 74 (A): -0.177 0.095 -0.411 0.433 -0.467 -0.076 RESID 75 (G): -1.913 ----- 0.718 -0.191 ----- -0.107 RESID 76 (V): 1.568 -0.614 -0.329 0.685 -1.992 0.122 RESID 77 (D): 3.812 -0.048 0.636 1.348 -0.323 0.349 RESID 78 (V): 5.608 -0.398 0.182 1.590 -0.674 0.262 RESID 79 (E): 3.958 ----- ----- -0.591 1.377 0.625 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 66 Average Difference: -0.121 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: -0.009 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 65 Average Difference: 0.016 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 76 Average Difference: -0.101 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 73 Average Difference: 0.103 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 66 Average Difference: 0.006 +/- 0.420 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.006 -0.606 RESID 3 (G): CA 45.570 45.570 44.886 0.684 RESID 4 (G): N 109.110 109.110 108.180 0.930 RESID 4 (G): C 174.070 174.070 174.037 0.033 RESID 4 (G): CA 45.410 45.410 45.725 -0.315 RESID 4 (G): H 8.380 8.380 8.168 0.212 RESID 5 (Q): N 119.810 119.810 120.454 -0.644 RESID 5 (Q): HA 4.470 4.470 4.492 -0.022 RESID 5 (Q): C 174.980 174.980 174.528 0.452 RESID 5 (Q): CA 56.300 56.300 54.843 1.457 RESID 5 (Q): CB 30.080 30.080 29.544 0.536 RESID 5 (Q): H 8.280 8.280 7.976 0.304 RESID 6 (K): N 120.240 120.240 124.636 -4.396 RESID 6 (K): HA 5.080 5.080 5.017 0.063 RESID 6 (K): C 175.110 175.110 175.678 -0.568 RESID 6 (K): CA 55.330 55.330 54.832 0.498 RESID 6 (K): CB 35.450 35.450 35.252 0.198 RESID 6 (K): H 8.080 8.080 8.423 -0.343 RESID 7 (I): N 120.690 120.690 123.090 -2.400 RESID 7 (I): HA 4.540 4.540 4.378 0.162 RESID 7 (I): C 173.880 173.880 174.767 -0.887 RESID 7 (I): CA 60.520 60.520 60.123 0.397 RESID 7 (I): CB 40.830 40.830 41.002 -0.171 RESID 7 (I): H 8.770 8.770 8.689 0.081 RESID 8 (R): N 127.060 127.060 124.902 2.158 RESID 8 (R): HA 5.330 5.330 5.415 -0.085 RESID 8 (R): C 174.690 174.690 175.344 -0.654 RESID 8 (R): CA 55.070 55.070 54.520 0.550 RESID 8 (R): CB 32.370 32.370 33.435 -1.065 RESID 8 (R): H 8.480 8.480 8.506 -0.026 RESID 9 (I): N 127.670 127.670 123.143 4.527 RESID 9 (I): HA 4.800 4.800 4.305 0.495 RESID 9 (I): C 174.380 174.380 174.558 -0.178 RESID 9 (I): CA 60.240 60.240 60.362 -0.122 RESID 9 (I): CB 39.860 39.860 41.241 -1.381 RESID 9 (I): H 9.540 9.540 8.722 0.818 RESID 10 (K): N 127.240 127.240 127.356 -0.116 RESID 10 (K): HA 5.220 5.220 5.305 -0.085 RESID 10 (K): C 175.130 175.130 175.130 0.000 RESID 10 (K): CA 54.760 54.760 54.666 0.094 RESID 10 (K): CB 34.940 34.940 35.073 -0.133 RESID 10 (K): H 9.050 9.050 8.189 0.861 RESID 11 (L): N 124.480 124.480 127.821 -3.341 RESID 11 (L): HA 5.450 5.450 5.138 0.312 RESID 11 (L): C 176.000 176.000 176.201 -0.201 RESID 11 (L): CA 53.320 53.320 53.904 -0.584 RESID 11 (L): CB 46.960 46.960 42.829 4.131 RESID 11 (L): H 8.790 8.790 8.953 -0.163 RESID 12 (K): N 119.690 119.690 123.588 -3.898 RESID 12 (K): HA 5.570 5.570 5.045 0.525 RESID 12 (K): C 174.610 174.610 175.094 -0.484 RESID 12 (K): CA 54.600 54.600 54.943 -0.343 RESID 12 (K): CB 36.480 36.480 34.873 1.607 RESID 12 (K): H 8.550 8.550 8.688 -0.138 RESID 13 (A): N 120.780 120.780 125.895 -5.115 RESID 13 (A): HA 4.720 4.720 4.796 -0.076 RESID 13 (A): C 176.120 176.120 176.490 -0.370 RESID 13 (A): CA 52.230 52.230 51.749 0.481 RESID 13 (A): CB 24.780 24.780 21.862 2.918 RESID 13 (A): H 8.740 8.740 7.951 0.789 RESID 14 (Y): N 117.810 117.810 121.123 -3.313 RESID 14 (Y): HA 4.920 4.920 4.498 0.422 RESID 14 (Y): C 175.960 175.960 176.225 -0.265 RESID 14 (Y): CA 59.790 59.790 60.954 -1.164 RESID 14 (Y): CB 38.840 38.840 38.855 -0.015 RESID 14 (Y): H 8.670 8.670 8.763 -0.093 RESID 15 (D): N 118.650 118.650 116.993 1.657 RESID 15 (D): HA 4.890 4.890 4.828 0.062 RESID 15 (D): C 175.980 175.980 177.096 -1.116 RESID 15 (D): CA 52.830 52.830 52.955 -0.125 RESID 15 (D): CB 42.420 42.420 41.565 0.855 RESID 15 (D): H 7.390 7.390 7.985 -0.595 RESID 16 (H): N 124.080 124.080 125.021 -0.941 RESID 16 (H): HA 3.830 3.830 4.294 -0.464 RESID 16 (H): C 176.000 176.000 176.558 -0.558 RESID 16 (H): CA 59.190 59.190 58.869 0.321 RESID 16 (H): CB 29.030 29.030 28.899 0.131 RESID 16 (H): H 8.190 8.190 8.961 -0.771 RESID 17 (E): N 121.830 121.830 119.865 1.965 RESID 17 (E): HA 4.040 4.040 3.790 0.250 RESID 17 (E): C 179.540 179.540 178.881 0.659 RESID 17 (E): CA 59.520 59.520 58.661 0.859 RESID 17 (E): CB 29.020 29.020 28.919 0.101 RESID 17 (E): H 7.740 7.740 7.375 0.365 RESID 18 (L): N 121.120 121.120 119.197 1.923 RESID 18 (L): HA 4.030 4.030 4.012 0.018 RESID 18 (L): C 180.600 180.600 179.027 1.573 RESID 18 (L): CA 57.050 57.050 57.399 -0.349 RESID 18 (L): CB 42.390 42.390 41.634 0.756 RESID 18 (L): H 7.510 7.510 7.257 0.253 RESID 19 (L): N 121.190 121.190 119.473 1.717 RESID 19 (L): HA 3.750 3.750 3.943 -0.193 RESID 19 (L): C 177.580 177.580 179.068 -1.488 RESID 19 (L): CA 57.950 57.950 57.695 0.255 RESID 19 (L): CB 42.100 42.100 41.225 0.875 RESID 19 (L): H 7.780 7.780 7.370 0.410 RESID 20 (D): N 119.750 119.750 119.606 0.144 RESID 20 (D): HA 4.490 4.490 4.314 0.176 RESID 20 (D): C 179.450 179.450 178.509 0.941 RESID 20 (D): CA 58.070 58.070 57.648 0.422 RESID 20 (D): CB 40.130 40.130 40.579 -0.449 RESID 20 (D): H 8.150 8.150 7.886 0.264 RESID 21 (E): N 120.710 120.710 119.597 1.113 RESID 21 (E): HA 4.080 4.080 4.029 0.051 RESID 21 (E): C 179.370 179.370 179.221 0.149 RESID 21 (E): CA 59.210 59.210 59.446 -0.236 RESID 21 (E): CB 29.650 29.650 29.644 0.006 RESID 21 (E): H 8.050 8.050 7.759 0.291 RESID 22 (S): N 116.150 116.150 116.639 -0.489 RESID 22 (S): HA 4.090 4.090 4.136 -0.046 RESID 22 (S): C 175.000 175.000 176.624 -1.624 RESID 22 (S): CA 62.900 62.900 61.419 1.481 RESID 22 (S): CB 62.900 62.900 63.015 -0.115 RESID 22 (S): H 7.950 7.950 7.885 0.065 RESID 23 (A): N 123.240 123.240 124.126 -0.886 RESID 23 (A): HA 3.760 3.760 4.117 -0.357 RESID 23 (A): C 178.540 178.540 179.062 -0.522 RESID 23 (A): CA 55.190 55.190 55.227 -0.037 RESID 23 (A): CB 17.870 17.870 18.248 -0.379 RESID 23 (A): H 8.560 8.560 8.117 0.443 RESID 24 (K): N 116.780 116.780 119.057 -2.277 RESID 24 (K): HA 3.840 3.840 3.899 -0.059 RESID 24 (K): C 178.720 178.720 178.890 -0.170 RESID 24 (K): CA 59.940 59.940 59.900 0.040 RESID 24 (K): CB 32.250 32.250 32.342 -0.092 RESID 24 (K): H 7.750 7.750 8.048 -0.298 RESID 25 (K): N 118.950 118.950 119.157 -0.207 RESID 25 (K): HA 4.040 4.040 4.036 0.004 RESID 25 (K): C 178.720 178.720 179.333 -0.613 RESID 25 (K): CA 59.000 59.000 59.591 -0.591 RESID 25 (K): CB 32.120 32.120 32.532 -0.412 RESID 25 (K): H 7.580 7.580 8.115 -0.535 RESID 26 (I): N 118.310 118.310 120.196 -1.886 RESID 26 (I): HA 3.470 3.470 3.719 -0.249 RESID 26 (I): CA 65.060 65.060 65.316 -0.256 RESID 26 (I): CB 36.720 36.720 37.820 -1.100 RESID 26 (I): H 7.610 7.610 8.243 -0.633 RESID 27 (V): N 118.900 118.900 120.921 -2.021 RESID 27 (V): HA 3.390 3.390 3.579 -0.189 RESID 27 (V): C 177.550 177.550 178.046 -0.496 RESID 27 (V): CA 67.630 67.630 67.375 0.255 RESID 27 (V): CB 31.420 31.420 31.223 0.197 RESID 27 (V): H 7.950 7.950 8.732 -0.782 RESID 28 (E): N 118.800 118.800 120.053 -1.253 RESID 28 (E): HA 3.980 3.980 4.103 -0.123 RESID 28 (E): C 180.130 180.130 179.362 0.768 RESID 28 (E): CA 59.740 59.740 59.475 0.265 RESID 28 (E): CB 29.380 29.380 29.391 -0.011 RESID 28 (E): H 8.180 8.180 8.362 -0.182 RESID 29 (V): N 120.730 120.730 119.435 1.295 RESID 29 (V): HA 3.710 3.710 3.733 -0.023 RESID 29 (V): C 179.240 179.240 178.109 1.131 RESID 29 (V): CA 66.290 66.290 66.173 0.117 RESID 29 (V): CB 31.420 31.420 31.458 -0.038 RESID 29 (V): H 8.120 8.120 7.893 0.227 RESID 30 (A): N 123.770 123.770 122.757 1.013 RESID 30 (A): HA 3.880 3.880 4.009 -0.129 RESID 30 (A): C 179.630 179.630 179.500 0.130 RESID 30 (A): CA 55.560 55.560 55.217 0.343 RESID 30 (A): CB 18.000 18.000 18.271 -0.272 RESID 30 (A): H 8.310 8.310 8.723 -0.413 RESID 31 (K): N 118.260 118.260 118.386 -0.126 RESID 31 (K): HA 4.200 4.200 4.003 0.197 RESID 31 (K): C 180.710 180.710 178.030 2.680 RESID 31 (K): CA 59.910 59.910 59.241 0.669 RESID 31 (K): CB 32.270 32.270 32.151 0.119 RESID 31 (K): H 8.710 8.710 8.456 0.254 RESID 32 (S): N 115.760 115.760 112.235 3.525 RESID 32 (S): HA 4.380 4.380 4.330 0.050 RESID 32 (S): C 175.120 175.120 175.272 -0.152 RESID 32 (S): CA 61.300 61.300 59.745 1.555 RESID 32 (S): CB 63.220 63.220 63.480 -0.260 RESID 32 (S): H 8.310 8.310 7.778 0.532 RESID 33 (T): N 108.990 108.990 114.171 -5.181 RESID 33 (T): HA 4.490 4.490 4.422 0.068 RESID 33 (T): C 173.390 173.390 174.835 -1.445 RESID 33 (T): CA 60.910 60.910 61.989 -1.079 RESID 33 (T): CB 68.860 68.860 70.157 -1.298 RESID 33 (T): H 7.330 7.330 7.587 -0.257 RESID 34 (N): N 115.250 115.250 118.456 -3.206 RESID 34 (N): HA 4.450 4.450 4.535 -0.085 RESID 34 (N): C 174.490 174.490 176.108 -1.618 RESID 34 (N): CA 54.800 54.800 54.541 0.259 RESID 34 (N): CB 37.160 37.160 38.159 -0.999 RESID 34 (N): H 7.910 7.910 8.714 -0.804 RESID 35 (S): N 113.160 113.160 114.217 -1.057 RESID 35 (S): HA 4.830 4.830 4.631 0.199 RESID 35 (S): C 173.250 173.250 173.788 -0.538 RESID 35 (S): CA 58.550 58.550 58.912 -0.362 RESID 35 (S): CB 64.910 64.910 64.521 0.389 RESID 35 (S): H 7.800 7.800 8.052 -0.252 RESID 36 (K): N 123.770 123.770 121.494 2.276 RESID 36 (K): HA 4.420 4.420 4.679 -0.259 RESID 36 (K): C 175.270 175.270 175.452 -0.182 RESID 36 (K): CA 56.290 56.290 55.190 1.100 RESID 36 (K): CB 33.390 33.390 35.613 -2.223 RESID 36 (K): H 8.390 8.390 8.416 -0.026 RESID 37 (V): N 119.710 119.710 121.672 -1.962 RESID 37 (V): HA 5.010 5.010 4.820 0.190 RESID 37 (V): C 175.120 175.120 175.014 0.106 RESID 37 (V): CA 59.800 59.800 60.727 -0.927 RESID 37 (V): CB 35.260 35.260 34.721 0.539 RESID 37 (V): H 8.130 8.130 8.384 -0.254 RESID 38 (S): N 121.650 121.650 120.209 1.441 RESID 38 (S): HA 4.810 4.810 4.844 -0.034 RESID 38 (S): C 173.290 173.290 173.266 0.024 RESID 38 (S): CA 56.930 56.930 56.565 0.365 RESID 38 (S): CB 64.420 64.420 65.278 -0.857 RESID 38 (S): H 9.060 9.060 9.186 -0.126 RESID 39 (G): N 112.740 112.740 113.030 -0.290 RESID 39 (G): CA 43.180 43.180 44.804 -1.624 RESID 39 (G): H 8.430 8.430 8.204 0.226 RESID 40 (P): HA 4.760 4.760 4.459 0.301 RESID 40 (P): C 175.760 175.760 175.706 0.054 RESID 40 (P): CA 61.350 61.350 62.999 -1.649 RESID 40 (P): CB 34.780 34.780 32.434 2.346 RESID 41 (I): N 125.440 125.440 123.644 1.796 RESID 41 (I): HA 4.750 4.750 4.407 0.343 RESID 41 (I): CA 57.700 57.700 58.763 -1.063 RESID 41 (I): CB 40.570 40.570 38.140 2.430 RESID 41 (I): H 9.560 9.560 9.023 0.537 RESID 42 (P): HA 4.820 4.820 4.533 0.287 RESID 42 (P): C 175.600 175.600 175.822 -0.222 RESID 42 (P): CA 62.720 62.720 62.845 -0.125 RESID 42 (P): CB 31.740 31.740 32.094 -0.354 RESID 43 (L): N 123.010 123.010 126.443 -3.433 RESID 43 (L): HA 4.830 4.830 4.819 0.011 RESID 43 (L): CA 51.960 51.960 51.538 0.422 RESID 43 (L): CB 42.460 42.460 41.976 0.484 RESID 43 (L): H 7.230 7.230 8.170 -0.940 RESID 44 (P): HA 4.370 4.370 4.515 -0.145 RESID 44 (P): C 176.620 176.620 175.929 0.691 RESID 44 (P): CA 63.660 63.660 63.011 0.649 RESID 44 (P): CB 31.780 31.780 31.946 -0.166 RESID 45 (T): N 121.280 121.280 118.351 2.929 RESID 45 (T): HA 4.380 4.380 4.505 -0.125 RESID 45 (T): CA 63.240 63.240 62.407 0.833 RESID 45 (T): CB 69.520 69.520 70.165 -0.645 RESID 45 (T): H 8.360 8.360 8.155 0.205 RESID 46 (E): C 176.830 176.830 176.434 0.396 RESID 46 (E): CB 24.950 24.950 31.512 -6.562 RESID 47 (S): N 121.430 121.430 122.840 -1.410 RESID 47 (S): HA 4.910 4.910 4.041 0.869 RESID 47 (S): CA 55.810 55.810 60.918 -5.108 RESID 47 (S): CB 64.100 64.100 62.742 1.357 RESID 47 (S): H 7.820 7.820 9.117 -1.297 RESID 48 (R): HA 3.650 3.650 4.493 -0.843 RESID 48 (R): C 173.650 173.650 174.558 -0.908 RESID 48 (R): CA 58.000 58.000 55.380 2.620 RESID 48 (R): CB 28.170 28.170 32.201 -4.031 RESID 49 (V): N 119.480 119.480 120.419 -0.939 RESID 49 (V): HA 3.530 3.530 4.226 -0.696 RESID 49 (V): C 174.680 174.680 174.151 0.529 RESID 49 (V): CA 62.880 62.880 61.285 1.595 RESID 49 (V): CB 32.030 32.030 34.132 -2.102 RESID 49 (V): H 7.700 7.700 8.511 -0.811 RESID 50 (H): N 128.530 128.530 126.536 1.994 RESID 50 (H): HA 4.720 4.720 4.971 -0.251 RESID 50 (H): C 175.470 175.470 173.956 1.514 RESID 50 (H): CA 55.380 55.380 55.102 0.279 RESID 50 (H): CB 32.950 32.950 33.120 -0.170 RESID 50 (H): H 8.350 8.350 8.455 -0.105 RESID 51 (K): N 117.460 117.460 120.407 -2.947 RESID 51 (K): HA 5.770 5.770 5.612 0.158 RESID 51 (K): C 177.900 177.900 175.717 2.183 RESID 51 (K): CA 55.210 55.210 54.630 0.579 RESID 51 (K): CB 39.360 39.360 36.174 3.186 RESID 51 (K): H 8.940 8.940 8.666 0.274 RESID 52 (R): N 120.830 120.830 119.875 0.955 RESID 52 (R): HA 5.240 5.240 5.110 0.130 RESID 52 (R): C 173.860 173.860 174.088 -0.228 RESID 52 (R): CA 53.070 53.070 55.041 -1.971 RESID 52 (R): CB 34.830 34.830 34.610 0.220 RESID 52 (R): H 8.990 8.990 8.615 0.375 RESID 53 (L): N 122.250 122.250 124.533 -2.283 RESID 53 (L): HA 5.440 5.440 5.549 -0.109 RESID 53 (L): C 176.140 176.140 174.712 1.428 RESID 53 (L): CA 53.800 53.800 53.317 0.483 RESID 53 (L): CB 46.410 46.410 46.417 -0.007 RESID 53 (L): H 8.880 8.880 9.204 -0.324 RESID 54 (I): N 124.790 124.790 126.044 -1.254 RESID 54 (I): HA 4.420 4.420 4.687 -0.267 RESID 54 (I): C 173.160 173.160 174.274 -1.114 RESID 54 (I): CA 61.420 61.420 60.138 1.282 RESID 54 (I): CB 43.480 43.480 40.556 2.924 RESID 54 (I): H 9.280 9.280 8.959 0.321 RESID 55 (D): N 126.260 126.260 128.020 -1.760 RESID 55 (D): HA 5.800 5.800 5.079 0.721 RESID 55 (D): C 175.300 175.300 174.887 0.413 RESID 55 (D): CA 53.120 53.120 53.009 0.111 RESID 55 (D): CB 43.530 43.530 42.953 0.577 RESID 55 (D): H 8.560 8.560 8.556 0.004 RESID 56 (I): N 122.260 122.260 124.718 -2.458 RESID 56 (I): HA 4.620 4.620 4.733 -0.113 RESID 56 (I): C 174.610 174.610 175.222 -0.612 RESID 56 (I): CA 60.160 60.160 60.173 -0.013 RESID 56 (I): CB 38.520 38.520 40.352 -1.832 RESID 56 (I): H 9.100 9.100 8.888 0.212 RESID 57 (I): N 128.860 128.860 127.484 1.376 RESID 57 (I): HA 4.200 4.200 4.350 -0.150 RESID 57 (I): C 174.350 174.350 175.154 -0.804 RESID 57 (I): CA 60.810 60.810 60.279 0.531 RESID 57 (I): CB 39.300 39.300 40.570 -1.270 RESID 57 (I): H 8.480 8.480 9.101 -0.621 RESID 58 (D): N 122.140 122.140 123.167 -1.027 RESID 58 (D): HA 4.450 4.450 4.380 0.070 RESID 58 (D): CA 55.110 55.110 54.303 0.806 RESID 58 (D): CB 39.500 39.500 40.646 -1.146 RESID 58 (D): H 8.760 8.760 8.695 0.065 RESID 59 (P): HA 4.430 4.430 4.486 -0.056 RESID 59 (P): C 176.690 176.690 176.251 0.439 RESID 59 (P): CA 62.260 62.260 63.184 -0.924 RESID 59 (P): CB 31.590 31.590 32.636 -1.046 RESID 60 (S): N 117.890 117.890 117.136 0.754 RESID 60 (S): HA 4.920 4.920 4.932 -0.012 RESID 60 (S): CA 56.020 56.020 55.432 0.588 RESID 60 (S): CB 64.140 64.140 65.020 -0.880 RESID 60 (S): H 8.050 8.050 7.914 0.136 RESID 61 (P): HA 4.240 4.240 4.364 -0.124 RESID 61 (P): CA 66.000 66.000 64.875 1.125 RESID 61 (P): CB 32.100 32.100 32.085 0.015 RESID 62 (K): HA 4.150 4.150 4.169 -0.019 RESID 62 (K): C 179.040 179.040 178.823 0.217 RESID 62 (K): CA 58.690 58.690 59.420 -0.730 RESID 62 (K): CB 32.330 32.330 31.966 0.364 RESID 63 (T): N 118.760 118.760 116.073 2.687 RESID 63 (T): HA 3.880 3.880 4.085 -0.205 RESID 63 (T): C 175.480 175.480 176.131 -0.651 RESID 63 (T): CA 66.680 66.680 66.905 -0.225 RESID 63 (T): CB 68.380 68.380 68.770 -0.390 RESID 63 (T): H 7.940 7.940 7.455 0.485 RESID 64 (I): N 119.800 119.800 121.735 -1.935 RESID 64 (I): HA 3.460 3.460 3.672 -0.212 RESID 64 (I): C 176.830 176.830 177.463 -0.633 RESID 64 (I): CA 65.180 65.180 64.947 0.233 RESID 64 (I): CB 36.720 36.720 37.593 -0.873 RESID 64 (I): H 7.620 7.620 7.396 0.224 RESID 65 (D): N 118.090 118.090 119.953 -1.863 RESID 65 (D): HA 4.220 4.220 4.301 -0.081 RESID 65 (D): C 177.620 177.620 178.519 -0.899 RESID 65 (D): CA 57.910 57.910 57.388 0.522 RESID 65 (D): CB 42.150 42.150 40.034 2.116 RESID 65 (D): H 7.790 7.790 7.838 -0.048 RESID 66 (A): N 118.370 118.370 122.009 -3.639 RESID 66 (A): HA 3.950 3.950 4.109 -0.159 RESID 66 (A): C 181.140 181.140 179.662 1.478 RESID 66 (A): CA 54.970 54.970 54.891 0.079 RESID 66 (A): CB 18.670 18.670 18.509 0.161 RESID 66 (A): H 7.620 7.620 7.592 0.028 RESID 67 (L): N 118.030 118.030 119.500 -1.470 RESID 67 (L): HA 3.950 3.950 3.992 -0.042 RESID 67 (L): C 178.210 178.210 178.346 -0.136 RESID 67 (L): CA 57.420 57.420 57.770 -0.350 RESID 67 (L): CB 42.100 42.100 41.969 0.131 RESID 67 (L): H 8.180 8.180 7.425 0.755 RESID 68 (M): N 114.280 114.280 115.986 -1.706 RESID 68 (M): HA 4.260 4.260 4.141 0.119 RESID 68 (M): C 177.050 177.050 178.506 -1.456 RESID 68 (M): CA 56.990 56.990 58.121 -1.131 RESID 68 (M): CB 32.390 32.390 32.598 -0.208 RESID 68 (M): H 7.770 7.770 7.671 0.099 RESID 69 (R): N 115.480 115.480 117.474 -1.994 RESID 69 (R): HA 4.410 4.410 4.224 0.186 RESID 69 (R): C 176.480 176.480 177.117 -0.637 RESID 69 (R): CA 55.560 55.560 57.972 -2.412 RESID 69 (R): CB 30.970 30.970 30.951 0.019 RESID 69 (R): H 7.180 7.180 7.503 -0.323 RESID 70 (I): N 119.930 119.930 118.859 1.071 RESID 70 (I): HA 3.930 3.930 4.155 -0.225 RESID 70 (I): CA 62.270 62.270 60.311 1.959 RESID 70 (I): CB 39.050 39.050 39.246 -0.196 RESID 70 (I): H 7.070 7.070 7.479 -0.409 RESID 71 (N): HA 4.860 4.860 4.809 0.051 RESID 71 (N): C 174.190 174.190 175.313 -1.123 RESID 71 (N): CA 52.330 52.330 52.442 -0.112 RESID 71 (N): CB 39.180 39.180 39.952 -0.772 RESID 72 (L): N 125.700 125.700 123.614 2.086 RESID 72 (L): HA 4.610 4.610 4.473 0.137 RESID 72 (L): CA 52.410 52.410 53.413 -1.003 RESID 72 (L): CB 41.670 41.670 40.812 0.858 RESID 72 (L): H 8.440 8.440 8.324 0.116 RESID 73 (P): HA 4.420 4.420 4.422 -0.002 RESID 73 (P): C 176.110 176.110 176.379 -0.269 RESID 73 (P): CA 62.240 62.240 62.383 -0.143 RESID 73 (P): CB 32.450 32.450 32.401 0.049 RESID 74 (A): N 123.290 123.290 123.580 -0.290 RESID 74 (A): HA 4.170 4.170 4.101 0.069 RESID 74 (A): C 178.430 178.430 178.781 -0.351 RESID 74 (A): CA 53.550 53.550 53.133 0.417 RESID 74 (A): CB 18.300 18.300 18.747 -0.447 RESID 74 (A): H 8.160 8.160 8.222 -0.062 RESID 75 (G): N 106.750 106.750 108.691 -1.941 RESID 75 (G): C 174.140 174.140 173.242 0.898 RESID 75 (G): CA 45.020 45.020 45.254 -0.234 RESID 75 (G): H 8.420 8.420 8.540 -0.120 RESID 76 (V): N 120.550 120.550 118.993 1.557 RESID 76 (V): HA 4.660 4.660 5.167 -0.507 RESID 76 (V): C 174.120 174.120 174.326 -0.206 RESID 76 (V): CA 61.070 61.070 60.630 0.440 RESID 76 (V): CB 32.960 32.960 34.895 -1.935 RESID 76 (V): H 7.460 7.460 7.357 0.103 RESID 77 (D): N 128.070 128.070 123.811 4.259 RESID 77 (D): HA 4.970 4.970 4.860 0.110 RESID 77 (D): C 175.020 175.020 173.924 1.096 RESID 77 (D): CA 53.550 53.550 52.684 0.866 RESID 77 (D): CB 43.840 43.840 44.896 -1.056 RESID 77 (D): H 8.950 8.950 8.502 0.448 RESID 78 (V): N 122.000 122.000 122.219 -0.219 RESID 78 (V): HA 4.850 4.850 5.058 -0.208 RESID 78 (V): C 174.280 174.280 174.495 -0.215 RESID 78 (V): CA 60.720 60.720 60.322 0.398 RESID 78 (V): CB 34.600 34.600 34.767 -0.168 RESID 78 (V): H 8.460 8.460 8.370 0.090 RESID 79 (E): N 127.380 127.380 128.199 -0.819 RESID 79 (E): CA 54.800 54.800 54.685 0.115 RESID 79 (E): CB 33.610 33.610 31.889 1.721 RESID 79 (E): H 8.820 8.820 8.421 0.399 N HA C CA CB H RESID 4 (G): 0.930 ----- 0.033 -0.315 ----- 0.212 RESID 5 (Q): -0.644 -0.022 0.452 1.457 0.536 0.304 RESID 6 (K): -4.396 0.063 -0.568 0.498 0.198 -0.343 RESID 7 (I): -2.400 0.162 -0.887 0.397 -0.171 0.081 RESID 8 (R): 2.158 -0.085 -0.654 0.550 -1.065 -0.026 RESID 9 (I): 4.527 0.495 -0.178 -0.122 -1.381 0.818 RESID 10 (K): -0.116 -0.085 0.000 0.094 -0.133 0.861 RESID 11 (L): -3.341 0.312 -0.201 -0.584 4.131 -0.163 RESID 12 (K): -3.898 0.525 -0.484 -0.343 1.607 -0.138 RESID 13 (A): -5.115 -0.076 -0.370 0.481 2.918 0.789 RESID 14 (Y): -3.313 0.422 -0.265 -1.164 -0.015 -0.093 RESID 15 (D): 1.657 0.062 -1.116 -0.125 0.855 -0.595 RESID 16 (H): -0.941 -0.464 -0.558 0.321 0.131 -0.771 RESID 17 (E): 1.965 0.250 0.659 0.859 0.101 0.365 RESID 18 (L): 1.923 0.018 1.573 -0.349 0.756 0.253 RESID 19 (L): 1.717 -0.193 -1.488 0.255 0.875 0.410 RESID 20 (D): 0.144 0.176 0.941 0.422 -0.449 0.264 RESID 21 (E): 1.113 0.051 0.149 -0.236 0.006 0.291 RESID 22 (S): -0.489 -0.046 -1.624 1.481 -0.115 0.065 RESID 23 (A): -0.886 -0.357 -0.522 -0.037 -0.379 0.443 RESID 24 (K): -2.277 -0.059 -0.170 0.040 -0.092 -0.298 RESID 25 (K): -0.207 0.004 -0.613 -0.591 -0.412 -0.535 RESID 26 (I): -1.886 -0.249 ----- -0.256 -1.100 -0.633 RESID 27 (V): -2.021 -0.189 -0.496 0.255 0.197 -0.782 RESID 28 (E): -1.253 -0.123 0.768 0.265 -0.011 -0.182 RESID 29 (V): 1.295 -0.023 1.131 0.117 -0.038 0.227 RESID 30 (A): 1.013 -0.129 0.130 0.343 -0.272 -0.413 RESID 31 (K): -0.126 0.197 2.680 0.669 0.119 0.254 RESID 32 (S): 3.525 0.050 -0.152 1.555 -0.260 0.532 RESID 33 (T): -5.181 0.068 -1.445 -1.079 -1.298 -0.257 RESID 34 (N): -3.206 -0.085 -1.618 0.259 -0.999 -0.804 RESID 35 (S): -1.057 0.199 -0.538 -0.362 0.389 -0.252 RESID 36 (K): 2.276 -0.259 -0.182 1.100 -2.223 -0.026 RESID 37 (V): -1.962 0.190 0.106 -0.927 0.539 -0.254 RESID 38 (S): 1.441 -0.034 0.024 0.365 -0.857 -0.126 RESID 39 (G): -0.290 ----- ----- -1.624 ----- 0.226 RESID 40 (P): ----- 0.301 0.054 -1.649 2.346 ----- RESID 41 (I): 1.796 0.343 ----- -1.063 2.430 0.537 RESID 42 (P): ----- 0.287 -0.222 -0.125 -0.354 ----- RESID 43 (L): -3.433 0.011 ----- 0.422 0.484 -0.940 RESID 44 (P): ----- -0.145 0.691 0.649 -0.166 ----- RESID 45 (T): 2.929 -0.125 ----- 0.833 -0.645 0.205 RESID 46 (E): ----- ----- 0.396 ----- -6.562 ----- RESID 47 (S): -1.410 0.869 ----- -5.108 1.357 -1.297 RESID 48 (R): ----- -0.843 -0.908 2.620 -4.031 ----- RESID 49 (V): -0.939 -0.696 0.529 1.595 -2.102 -0.811 RESID 50 (H): 1.994 -0.251 1.514 0.279 -0.170 -0.105 RESID 51 (K): -2.947 0.158 2.183 0.579 3.186 0.274 RESID 52 (R): 0.955 0.130 -0.228 -1.971 0.220 0.375 RESID 53 (L): -2.283 -0.109 1.428 0.483 -0.007 -0.324 RESID 54 (I): -1.254 -0.267 -1.114 1.282 2.924 0.321 RESID 55 (D): -1.760 0.721 0.413 0.111 0.577 0.004 RESID 56 (I): -2.458 -0.113 -0.612 -0.013 -1.832 0.212 RESID 57 (I): 1.376 -0.150 -0.804 0.531 -1.270 -0.621 RESID 58 (D): -1.027 0.070 ----- 0.806 -1.146 0.065 RESID 59 (P): ----- -0.056 0.439 -0.924 -1.046 ----- RESID 60 (S): 0.754 -0.012 ----- 0.588 -0.880 0.136 RESID 61 (P): ----- -0.124 ----- 1.125 0.015 ----- RESID 62 (K): ----- -0.019 0.217 -0.730 0.364 ----- RESID 63 (T): 2.687 -0.205 -0.651 -0.225 -0.390 0.485 RESID 64 (I): -1.935 -0.212 -0.633 0.233 -0.873 0.224 RESID 65 (D): -1.863 -0.081 -0.899 0.522 2.116 -0.048 RESID 66 (A): -3.639 -0.159 1.478 0.079 0.161 0.028 RESID 67 (L): -1.470 -0.042 -0.136 -0.350 0.131 0.755 RESID 68 (M): -1.706 0.119 -1.456 -1.131 -0.208 0.099 RESID 69 (R): -1.994 0.186 -0.637 -2.412 0.019 -0.323 RESID 70 (I): 1.071 -0.225 ----- 1.959 -0.196 -0.409 RESID 71 (N): ----- 0.051 -1.123 -0.112 -0.772 ----- RESID 72 (L): 2.086 0.137 ----- -1.003 0.858 0.116 RESID 73 (P): ----- -0.002 -0.269 -0.143 0.049 ----- RESID 74 (A): -0.290 0.069 -0.351 0.417 -0.447 -0.062 RESID 75 (G): -1.941 ----- 0.898 -0.234 ----- -0.120 RESID 76 (V): 1.557 -0.507 -0.206 0.440 -1.935 0.103 RESID 77 (D): 4.259 0.110 1.096 0.866 -1.056 0.448 RESID 78 (V): -0.219 -0.208 -0.215 0.398 -0.168 0.090 RESID 79 (E): -0.819 ----- ----- 0.115 1.721 0.399 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 66 Average Difference: 0.473 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 79 Average Difference: -0.025 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 65 Average Difference: 0.080 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 76 Average Difference: -0.054 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 73 Average Difference: 0.071 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 66 Average Difference: 0.007 +/- 0.446 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.935 -0.535 RESID 3 (G): CA 45.570 45.570 45.678 -0.108 RESID 4 (G): N 109.110 109.110 109.556 -0.446 RESID 4 (G): C 174.070 174.070 174.064 0.006 RESID 4 (G): CA 45.410 45.410 45.637 -0.227 RESID 4 (G): H 8.380 8.380 7.854 0.526 RESID 5 (Q): N 119.810 119.810 123.400 -3.590 RESID 5 (Q): HA 4.470 4.470 4.580 -0.110 RESID 5 (Q): C 174.980 174.980 174.778 0.202 RESID 5 (Q): CA 56.300 56.300 54.773 1.527 RESID 5 (Q): CB 30.080 30.080 30.683 -0.603 RESID 5 (Q): H 8.280 8.280 8.438 -0.158 RESID 6 (K): N 120.240 120.240 118.909 1.331 RESID 6 (K): HA 5.080 5.080 4.967 0.113 RESID 6 (K): C 175.110 175.110 175.459 -0.349 RESID 6 (K): CA 55.330 55.330 54.829 0.501 RESID 6 (K): CB 35.450 35.450 34.822 0.628 RESID 6 (K): H 8.080 8.080 8.295 -0.215 RESID 7 (I): N 120.690 120.690 122.286 -1.596 RESID 7 (I): HA 4.540 4.540 4.346 0.194 RESID 7 (I): C 173.880 173.880 174.548 -0.668 RESID 7 (I): CA 60.520 60.520 60.275 0.245 RESID 7 (I): CB 40.830 40.830 41.016 -0.186 RESID 7 (I): H 8.770 8.770 8.189 0.581 RESID 8 (R): N 127.060 127.060 124.776 2.284 RESID 8 (R): HA 5.330 5.330 5.404 -0.074 RESID 8 (R): C 174.690 174.690 175.377 -0.687 RESID 8 (R): CA 55.070 55.070 54.700 0.370 RESID 8 (R): CB 32.370 32.370 33.337 -0.967 RESID 8 (R): H 8.480 8.480 8.594 -0.114 RESID 9 (I): N 127.670 127.670 123.549 4.121 RESID 9 (I): HA 4.800 4.800 4.404 0.396 RESID 9 (I): C 174.380 174.380 174.607 -0.227 RESID 9 (I): CA 60.240 60.240 60.114 0.126 RESID 9 (I): CB 39.860 39.860 41.553 -1.693 RESID 9 (I): H 9.540 9.540 9.008 0.532 RESID 10 (K): N 127.240 127.240 126.733 0.507 RESID 10 (K): HA 5.220 5.220 5.253 -0.033 RESID 10 (K): C 175.130 175.130 175.467 -0.337 RESID 10 (K): CA 54.760 54.760 55.221 -0.461 RESID 10 (K): CB 34.940 34.940 34.561 0.379 RESID 10 (K): H 9.050 9.050 8.617 0.433 RESID 11 (L): N 124.480 124.480 125.005 -0.525 RESID 11 (L): HA 5.450 5.450 5.206 0.244 RESID 11 (L): C 176.000 176.000 176.091 -0.091 RESID 11 (L): CA 53.320 53.320 53.743 -0.423 RESID 11 (L): CB 46.960 46.960 43.868 3.091 RESID 11 (L): H 8.790 8.790 8.692 0.098 RESID 12 (K): N 119.690 119.690 122.751 -3.061 RESID 12 (K): HA 5.570 5.570 5.129 0.441 RESID 12 (K): C 174.610 174.610 175.073 -0.463 RESID 12 (K): CA 54.600 54.600 54.828 -0.228 RESID 12 (K): CB 36.480 36.480 35.469 1.011 RESID 12 (K): H 8.550 8.550 8.280 0.270 RESID 13 (A): N 120.780 120.780 125.311 -4.531 RESID 13 (A): HA 4.720 4.720 4.705 0.015 RESID 13 (A): C 176.120 176.120 176.260 -0.140 RESID 13 (A): CA 52.230 52.230 51.588 0.642 RESID 13 (A): CB 24.780 24.780 21.870 2.910 RESID 13 (A): H 8.740 8.740 7.982 0.758 RESID 14 (Y): N 117.810 117.810 120.252 -2.442 RESID 14 (Y): HA 4.920 4.920 4.407 0.513 RESID 14 (Y): C 175.960 175.960 176.496 -0.536 RESID 14 (Y): CA 59.790 59.790 61.017 -1.227 RESID 14 (Y): CB 38.840 38.840 38.830 0.010 RESID 14 (Y): H 8.670 8.670 8.659 0.011 RESID 15 (D): N 118.650 118.650 117.907 0.743 RESID 15 (D): HA 4.890 4.890 5.006 -0.116 RESID 15 (D): C 175.980 175.980 176.768 -0.788 RESID 15 (D): CA 52.830 52.830 53.577 -0.746 RESID 15 (D): CB 42.420 42.420 42.034 0.386 RESID 15 (D): H 7.390 7.390 8.262 -0.872 RESID 16 (H): N 124.080 124.080 124.143 -0.063 RESID 16 (H): HA 3.830 3.830 4.220 -0.390 RESID 16 (H): C 176.000 176.000 176.844 -0.844 RESID 16 (H): CA 59.190 59.190 59.038 0.152 RESID 16 (H): CB 29.030 29.030 29.280 -0.251 RESID 16 (H): H 8.190 8.190 8.825 -0.635 RESID 17 (E): N 121.830 121.830 119.315 2.515 RESID 17 (E): HA 4.040 4.040 3.753 0.287 RESID 17 (E): C 179.540 179.540 177.720 1.820 RESID 17 (E): CA 59.520 59.520 59.618 -0.098 RESID 17 (E): CB 29.020 29.020 29.028 -0.008 RESID 17 (E): H 7.740 7.740 7.934 -0.194 RESID 18 (L): N 121.120 121.120 118.824 2.296 RESID 18 (L): HA 4.030 4.030 4.145 -0.115 RESID 18 (L): C 180.600 180.600 179.121 1.479 RESID 18 (L): CA 57.050 57.050 57.659 -0.609 RESID 18 (L): CB 42.390 42.390 41.617 0.773 RESID 18 (L): H 7.510 7.510 7.597 -0.087 RESID 19 (L): N 121.190 121.190 121.121 0.069 RESID 19 (L): HA 3.750 3.750 3.896 -0.146 RESID 19 (L): C 177.580 177.580 177.935 -0.355 RESID 19 (L): CA 57.950 57.950 58.481 -0.531 RESID 19 (L): CB 42.100 42.100 41.449 0.651 RESID 19 (L): H 7.780 7.780 7.650 0.130 RESID 20 (D): N 119.750 119.750 118.878 0.872 RESID 20 (D): HA 4.490 4.490 4.281 0.209 RESID 20 (D): C 179.450 179.450 178.626 0.824 RESID 20 (D): CA 58.070 58.070 57.701 0.369 RESID 20 (D): CB 40.130 40.130 40.603 -0.473 RESID 20 (D): H 8.150 8.150 8.430 -0.280 RESID 21 (E): N 120.710 120.710 119.654 1.056 RESID 21 (E): HA 4.080 4.080 4.014 0.066 RESID 21 (E): C 179.370 179.370 179.236 0.134 RESID 21 (E): CA 59.210 59.210 59.407 -0.197 RESID 21 (E): CB 29.650 29.650 29.684 -0.034 RESID 21 (E): H 8.050 8.050 7.698 0.352 RESID 22 (S): N 116.150 116.150 116.342 -0.192 RESID 22 (S): HA 4.090 4.090 4.140 -0.050 RESID 22 (S): C 175.000 175.000 176.509 -1.509 RESID 22 (S): CA 62.900 62.900 61.862 1.038 RESID 22 (S): CB 62.900 62.900 62.461 0.440 RESID 22 (S): H 7.950 7.950 8.478 -0.528 RESID 23 (A): N 123.240 123.240 123.989 -0.749 RESID 23 (A): HA 3.760 3.760 4.052 -0.292 RESID 23 (A): C 178.540 178.540 179.236 -0.696 RESID 23 (A): CA 55.190 55.190 55.241 -0.051 RESID 23 (A): CB 17.870 17.870 18.230 -0.360 RESID 23 (A): H 8.560 8.560 8.446 0.114 RESID 24 (K): N 116.780 116.780 118.954 -2.174 RESID 24 (K): HA 3.840 3.840 3.897 -0.057 RESID 24 (K): C 178.720 178.720 178.700 0.020 RESID 24 (K): CA 59.940 59.940 59.780 0.160 RESID 24 (K): CB 32.250 32.250 32.310 -0.060 RESID 24 (K): H 7.750 7.750 7.891 -0.141 RESID 25 (K): N 118.950 118.950 119.184 -0.234 RESID 25 (K): HA 4.040 4.040 3.992 0.048 RESID 25 (K): C 178.720 178.720 179.337 -0.617 RESID 25 (K): CA 59.000 59.000 59.636 -0.636 RESID 25 (K): CB 32.120 32.120 32.408 -0.288 RESID 25 (K): H 7.580 7.580 7.930 -0.350 RESID 26 (I): N 118.310 118.310 119.949 -1.639 RESID 26 (I): HA 3.470 3.470 3.721 -0.251 RESID 26 (I): CA 65.060 65.060 65.123 -0.063 RESID 26 (I): CB 36.720 36.720 37.733 -1.013 RESID 26 (I): H 7.610 7.610 7.906 -0.296 RESID 27 (V): N 118.900 118.900 120.991 -2.091 RESID 27 (V): HA 3.390 3.390 3.561 -0.171 RESID 27 (V): C 177.550 177.550 178.102 -0.552 RESID 27 (V): CA 67.630 67.630 66.668 0.962 RESID 27 (V): CB 31.420 31.420 30.744 0.676 RESID 27 (V): H 7.950 7.950 8.597 -0.647 RESID 28 (E): N 118.800 118.800 120.084 -1.284 RESID 28 (E): HA 3.980 3.980 4.033 -0.053 RESID 28 (E): C 180.130 180.130 179.584 0.546 RESID 28 (E): CA 59.740 59.740 59.748 -0.008 RESID 28 (E): CB 29.380 29.380 29.151 0.229 RESID 28 (E): H 8.180 8.180 8.604 -0.424 RESID 29 (V): N 120.730 120.730 120.158 0.572 RESID 29 (V): HA 3.710 3.710 3.750 -0.040 RESID 29 (V): C 179.240 179.240 177.968 1.272 RESID 29 (V): CA 66.290 66.290 66.395 -0.105 RESID 29 (V): CB 31.420 31.420 31.642 -0.222 RESID 29 (V): H 8.120 8.120 8.002 0.118 RESID 30 (A): N 123.770 123.770 122.507 1.263 RESID 30 (A): HA 3.880 3.880 4.068 -0.188 RESID 30 (A): C 179.630 179.630 179.958 -0.328 RESID 30 (A): CA 55.560 55.560 54.924 0.636 RESID 30 (A): CB 18.000 18.000 18.490 -0.490 RESID 30 (A): H 8.310 8.310 8.365 -0.055 RESID 31 (K): N 118.260 118.260 118.134 0.126 RESID 31 (K): HA 4.200 4.200 4.096 0.104 RESID 31 (K): C 180.710 180.710 178.611 2.099 RESID 31 (K): CA 59.910 59.910 58.807 1.103 RESID 31 (K): CB 32.270 32.270 32.365 -0.095 RESID 31 (K): H 8.710 8.710 8.509 0.201 RESID 32 (S): N 115.760 115.760 112.355 3.405 RESID 32 (S): HA 4.380 4.380 4.324 0.056 RESID 32 (S): C 175.120 175.120 175.021 0.099 RESID 32 (S): CA 61.300 61.300 60.331 0.968 RESID 32 (S): CB 63.220 63.220 63.473 -0.253 RESID 32 (S): H 8.310 8.310 7.709 0.601 RESID 33 (T): N 108.990 108.990 117.505 -8.515 RESID 33 (T): HA 4.490 4.490 4.362 0.128 RESID 33 (T): C 173.390 173.390 174.261 -0.871 RESID 33 (T): CA 60.910 60.910 62.809 -1.899 RESID 33 (T): CB 68.860 68.860 69.897 -1.036 RESID 33 (T): H 7.330 7.330 7.547 -0.217 RESID 34 (N): N 115.250 115.250 119.296 -4.046 RESID 34 (N): HA 4.450 4.450 4.433 0.017 RESID 34 (N): C 174.490 174.490 175.895 -1.405 RESID 34 (N): CA 54.800 54.800 54.920 -0.120 RESID 34 (N): CB 37.160 37.160 38.206 -1.046 RESID 34 (N): H 7.910 7.910 8.685 -0.775 RESID 35 (S): N 113.160 113.160 114.923 -1.763 RESID 35 (S): HA 4.830 4.830 4.578 0.252 RESID 35 (S): C 173.250 173.250 174.162 -0.912 RESID 35 (S): CA 58.550 58.550 58.927 -0.377 RESID 35 (S): CB 64.910 64.910 64.070 0.840 RESID 35 (S): H 7.800 7.800 7.512 0.288 RESID 36 (K): N 123.770 123.770 120.605 3.165 RESID 36 (K): HA 4.420 4.420 4.686 -0.266 RESID 36 (K): C 175.270 175.270 175.351 -0.081 RESID 36 (K): CA 56.290 56.290 55.115 1.175 RESID 36 (K): CB 33.390 33.390 35.949 -2.559 RESID 36 (K): H 8.390 8.390 8.450 -0.060 RESID 37 (V): N 119.710 119.710 122.442 -2.732 RESID 37 (V): HA 5.010 5.010 4.747 0.263 RESID 37 (V): C 175.120 175.120 174.974 0.146 RESID 37 (V): CA 59.800 59.800 60.858 -1.058 RESID 37 (V): CB 35.260 35.260 34.683 0.577 RESID 37 (V): H 8.130 8.130 8.487 -0.357 RESID 38 (S): N 121.650 121.650 119.604 2.046 RESID 38 (S): HA 4.810 4.810 4.870 -0.060 RESID 38 (S): C 173.290 173.290 173.564 -0.274 RESID 38 (S): CA 56.930 56.930 57.410 -0.480 RESID 38 (S): CB 64.420 64.420 65.560 -1.140 RESID 38 (S): H 9.060 9.060 9.038 0.022 RESID 39 (G): N 112.740 112.740 111.051 1.689 RESID 39 (G): CA 43.180 43.180 44.447 -1.267 RESID 39 (G): H 8.430 8.430 8.501 -0.071 RESID 40 (P): HA 4.760 4.760 4.519 0.241 RESID 40 (P): C 175.760 175.760 175.992 -0.232 RESID 40 (P): CA 61.350 61.350 62.788 -1.438 RESID 40 (P): CB 34.780 34.780 32.318 2.462 RESID 41 (I): N 125.440 125.440 123.112 2.328 RESID 41 (I): HA 4.750 4.750 4.538 0.212 RESID 41 (I): CA 57.700 57.700 58.551 -0.851 RESID 41 (I): CB 40.570 40.570 38.591 1.979 RESID 41 (I): H 9.560 9.560 8.959 0.601 RESID 42 (P): HA 4.820 4.820 4.530 0.290 RESID 42 (P): C 175.600 175.600 175.879 -0.279 RESID 42 (P): CA 62.720 62.720 62.894 -0.174 RESID 42 (P): CB 31.740 31.740 32.257 -0.517 RESID 43 (L): N 123.010 123.010 124.561 -1.551 RESID 43 (L): HA 4.830 4.830 4.870 -0.040 RESID 43 (L): CA 51.960 51.960 51.698 0.262 RESID 43 (L): CB 42.460 42.460 43.389 -0.930 RESID 43 (L): H 7.230 7.230 8.057 -0.827 RESID 44 (P): HA 4.370 4.370 4.558 -0.188 RESID 44 (P): C 176.620 176.620 175.733 0.887 RESID 44 (P): CA 63.660 63.660 62.751 0.909 RESID 44 (P): CB 31.780 31.780 32.024 -0.244 RESID 45 (T): N 121.280 121.280 112.960 8.320 RESID 45 (T): HA 4.380 4.380 4.713 -0.333 RESID 45 (T): CA 63.240 63.240 59.556 3.683 RESID 45 (T): CB 69.520 69.520 71.306 -1.786 RESID 45 (T): H 8.360 8.360 8.042 0.318 RESID 46 (E): C 176.830 176.830 176.514 0.316 RESID 46 (E): CB 24.950 24.950 31.662 -6.712 RESID 47 (S): N 121.430 121.430 122.282 -0.852 RESID 47 (S): HA 4.910 4.910 4.057 0.853 RESID 47 (S): CA 55.810 55.810 60.797 -4.987 RESID 47 (S): CB 64.100 64.100 62.748 1.352 RESID 47 (S): H 7.820 7.820 9.091 -1.271 RESID 48 (R): HA 3.650 3.650 4.446 -0.796 RESID 48 (R): C 173.650 173.650 174.462 -0.812 RESID 48 (R): CA 58.000 58.000 55.279 2.721 RESID 48 (R): CB 28.170 28.170 32.417 -4.247 RESID 49 (V): N 119.480 119.480 120.791 -1.311 RESID 49 (V): HA 3.530 3.530 4.223 -0.693 RESID 49 (V): C 174.680 174.680 174.484 0.196 RESID 49 (V): CA 62.880 62.880 61.448 1.432 RESID 49 (V): CB 32.030 32.030 34.068 -2.038 RESID 49 (V): H 7.700 7.700 7.989 -0.289 RESID 50 (H): N 128.530 128.530 126.615 1.915 RESID 50 (H): HA 4.720 4.720 4.926 -0.206 RESID 50 (H): C 175.470 175.470 174.081 1.389 RESID 50 (H): CA 55.380 55.380 55.083 0.297 RESID 50 (H): CB 32.950 32.950 32.482 0.468 RESID 50 (H): H 8.350 8.350 8.509 -0.159 RESID 51 (K): N 117.460 117.460 120.461 -3.001 RESID 51 (K): HA 5.770 5.770 5.555 0.215 RESID 51 (K): C 177.900 177.900 175.452 2.448 RESID 51 (K): CA 55.210 55.210 55.072 0.138 RESID 51 (K): CB 39.360 39.360 36.235 3.125 RESID 51 (K): H 8.940 8.940 8.759 0.181 RESID 52 (R): N 120.830 120.830 120.927 -0.097 RESID 52 (R): HA 5.240 5.240 5.015 0.225 RESID 52 (R): C 173.860 173.860 174.097 -0.237 RESID 52 (R): CA 53.070 53.070 54.879 -1.809 RESID 52 (R): CB 34.830 34.830 34.413 0.417 RESID 52 (R): H 8.990 8.990 8.482 0.508 RESID 53 (L): N 122.250 122.250 124.031 -1.781 RESID 53 (L): HA 5.440 5.440 5.451 -0.011 RESID 53 (L): C 176.140 176.140 174.725 1.415 RESID 53 (L): CA 53.800 53.800 53.523 0.277 RESID 53 (L): CB 46.410 46.410 46.015 0.395 RESID 53 (L): H 8.880 8.880 9.139 -0.259 RESID 54 (I): N 124.790 124.790 127.450 -2.660 RESID 54 (I): HA 4.420 4.420 4.574 -0.154 RESID 54 (I): C 173.160 173.160 174.605 -1.445 RESID 54 (I): CA 61.420 61.420 60.308 1.112 RESID 54 (I): CB 43.480 43.480 40.315 3.165 RESID 54 (I): H 9.280 9.280 9.118 0.162 RESID 55 (D): N 126.260 126.260 127.611 -1.351 RESID 55 (D): HA 5.800 5.800 5.472 0.328 RESID 55 (D): C 175.300 175.300 175.596 -0.296 RESID 55 (D): CA 53.120 53.120 52.809 0.310 RESID 55 (D): CB 43.530 43.530 43.204 0.326 RESID 55 (D): H 8.560 8.560 8.503 0.057 RESID 56 (I): N 122.260 122.260 121.424 0.836 RESID 56 (I): HA 4.620 4.620 4.672 -0.052 RESID 56 (I): C 174.610 174.610 175.474 -0.864 RESID 56 (I): CA 60.160 60.160 60.270 -0.110 RESID 56 (I): CB 38.520 38.520 40.863 -2.343 RESID 56 (I): H 9.100 9.100 8.948 0.152 RESID 57 (I): N 128.860 128.860 127.168 1.692 RESID 57 (I): HA 4.200 4.200 4.349 -0.149 RESID 57 (I): C 174.350 174.350 174.962 -0.612 RESID 57 (I): CA 60.810 60.810 60.136 0.674 RESID 57 (I): CB 39.300 39.300 40.663 -1.363 RESID 57 (I): H 8.480 8.480 9.263 -0.783 RESID 58 (D): N 122.140 122.140 123.473 -1.333 RESID 58 (D): HA 4.450 4.450 4.475 -0.025 RESID 58 (D): CA 55.110 55.110 54.510 0.600 RESID 58 (D): CB 39.500 39.500 40.375 -0.875 RESID 58 (D): H 8.760 8.760 8.538 0.222 RESID 59 (P): HA 4.430 4.430 4.367 0.063 RESID 59 (P): C 176.690 176.690 176.139 0.551 RESID 59 (P): CA 62.260 62.260 62.920 -0.660 RESID 59 (P): CB 31.590 31.590 32.439 -0.849 RESID 60 (S): N 117.890 117.890 117.271 0.619 RESID 60 (S): HA 4.920 4.920 4.782 0.138 RESID 60 (S): CA 56.020 56.020 55.717 0.303 RESID 60 (S): CB 64.140 64.140 63.475 0.665 RESID 60 (S): H 8.050 8.050 7.817 0.233 RESID 61 (P): HA 4.240 4.240 4.308 -0.068 RESID 61 (P): CA 66.000 66.000 64.954 1.046 RESID 61 (P): CB 32.100 32.100 32.088 0.012 RESID 62 (K): HA 4.150 4.150 4.129 0.021 RESID 62 (K): C 179.040 179.040 178.447 0.593 RESID 62 (K): CA 58.690 58.690 59.389 -0.699 RESID 62 (K): CB 32.330 32.330 31.989 0.341 RESID 63 (T): N 118.760 118.760 115.348 3.412 RESID 63 (T): HA 3.880 3.880 4.112 -0.232 RESID 63 (T): C 175.480 175.480 176.308 -0.828 RESID 63 (T): CA 66.680 66.680 66.854 -0.174 RESID 63 (T): CB 68.380 68.380 68.807 -0.427 RESID 63 (T): H 7.940 7.940 7.435 0.505 RESID 64 (I): N 119.800 119.800 121.645 -1.845 RESID 64 (I): HA 3.460 3.460 3.666 -0.206 RESID 64 (I): C 176.830 176.830 177.401 -0.571 RESID 64 (I): CA 65.180 65.180 65.007 0.173 RESID 64 (I): CB 36.720 36.720 37.544 -0.824 RESID 64 (I): H 7.620 7.620 7.259 0.361 RESID 65 (D): N 118.090 118.090 120.136 -2.046 RESID 65 (D): HA 4.220 4.220 4.287 -0.067 RESID 65 (D): C 177.620 177.620 178.562 -0.942 RESID 65 (D): CA 57.910 57.910 57.445 0.465 RESID 65 (D): CB 42.150 42.150 40.017 2.133 RESID 65 (D): H 7.790 7.790 7.830 -0.040 RESID 66 (A): N 118.370 118.370 121.820 -3.450 RESID 66 (A): HA 3.950 3.950 4.108 -0.158 RESID 66 (A): C 181.140 181.140 179.698 1.442 RESID 66 (A): CA 54.970 54.970 54.867 0.103 RESID 66 (A): CB 18.670 18.670 18.524 0.146 RESID 66 (A): H 7.620 7.620 7.610 0.010 RESID 67 (L): N 118.030 118.030 119.647 -1.617 RESID 67 (L): HA 3.950 3.950 4.011 -0.061 RESID 67 (L): C 178.210 178.210 178.335 -0.125 RESID 67 (L): CA 57.420 57.420 57.781 -0.361 RESID 67 (L): CB 42.100 42.100 42.030 0.070 RESID 67 (L): H 8.180 8.180 7.433 0.747 RESID 68 (M): N 114.280 114.280 116.055 -1.775 RESID 68 (M): HA 4.260 4.260 4.147 0.113 RESID 68 (M): C 177.050 177.050 178.495 -1.445 RESID 68 (M): CA 56.990 56.990 58.155 -1.165 RESID 68 (M): CB 32.390 32.390 32.633 -0.243 RESID 68 (M): H 7.770 7.770 7.825 -0.055 RESID 69 (R): N 115.480 115.480 117.433 -1.953 RESID 69 (R): HA 4.410 4.410 4.263 0.147 RESID 69 (R): C 176.480 176.480 177.066 -0.586 RESID 69 (R): CA 55.560 55.560 57.849 -2.289 RESID 69 (R): CB 30.970 30.970 31.113 -0.143 RESID 69 (R): H 7.180 7.180 7.556 -0.376 RESID 70 (I): N 119.930 119.930 119.921 0.009 RESID 70 (I): HA 3.930 3.930 4.121 -0.191 RESID 70 (I): CA 62.270 62.270 60.664 1.606 RESID 70 (I): CB 39.050 39.050 39.218 -0.168 RESID 70 (I): H 7.070 7.070 7.602 -0.532 RESID 71 (N): HA 4.860 4.860 4.779 0.081 RESID 71 (N): C 174.190 174.190 175.070 -0.880 RESID 71 (N): CA 52.330 52.330 51.822 0.508 RESID 71 (N): CB 39.180 39.180 39.545 -0.365 RESID 72 (L): N 125.700 125.700 118.108 7.592 RESID 72 (L): HA 4.610 4.610 4.639 -0.029 RESID 72 (L): CA 52.410 52.410 53.198 -0.788 RESID 72 (L): CB 41.670 41.670 41.477 0.193 RESID 72 (L): H 8.440 8.440 8.119 0.321 RESID 73 (P): HA 4.420 4.420 4.465 -0.045 RESID 73 (P): C 176.110 176.110 176.447 -0.337 RESID 73 (P): CA 62.240 62.240 62.214 0.026 RESID 73 (P): CB 32.450 32.450 32.493 -0.043 RESID 74 (A): N 123.290 123.290 122.853 0.437 RESID 74 (A): HA 4.170 4.170 4.090 0.080 RESID 74 (A): C 178.430 178.430 178.749 -0.319 RESID 74 (A): CA 53.550 53.550 53.176 0.374 RESID 74 (A): CB 18.300 18.300 18.762 -0.462 RESID 74 (A): H 8.160 8.160 8.193 -0.033 RESID 75 (G): N 106.750 106.750 108.367 -1.617 RESID 75 (G): C 174.140 174.140 173.299 0.841 RESID 75 (G): CA 45.020 45.020 45.314 -0.294 RESID 75 (G): H 8.420 8.420 8.554 -0.134 RESID 76 (V): N 120.550 120.550 118.586 1.964 RESID 76 (V): HA 4.660 4.660 4.918 -0.258 RESID 76 (V): C 174.120 174.120 174.151 -0.031 RESID 76 (V): CA 61.070 61.070 60.682 0.388 RESID 76 (V): CB 32.960 32.960 34.961 -2.001 RESID 76 (V): H 7.460 7.460 7.381 0.079 RESID 77 (D): N 128.070 128.070 123.660 4.410 RESID 77 (D): HA 4.970 4.970 4.855 0.115 RESID 77 (D): C 175.020 175.020 174.585 0.435 RESID 77 (D): CA 53.550 53.550 52.275 1.275 RESID 77 (D): CB 43.840 43.840 44.512 -0.672 RESID 77 (D): H 8.950 8.950 8.663 0.287 RESID 78 (V): N 122.000 122.000 121.054 0.946 RESID 78 (V): HA 4.850 4.850 4.775 0.075 RESID 78 (V): C 174.280 174.280 175.667 -1.387 RESID 78 (V): CA 60.720 60.720 60.168 0.552 RESID 78 (V): CB 34.600 34.600 35.457 -0.857 RESID 78 (V): H 8.460 8.460 8.352 0.108 RESID 79 (E): N 127.380 127.380 123.199 4.181 RESID 79 (E): CA 54.800 54.800 54.509 0.291 RESID 79 (E): CB 33.610 33.610 31.441 2.170 RESID 79 (E): H 8.820 8.820 8.721 0.099 N HA C CA CB H RESID 4 (G): -0.446 ----- 0.006 -0.227 ----- 0.526 RESID 5 (Q): -3.590 -0.110 0.202 1.527 -0.603 -0.158 RESID 6 (K): 1.331 0.113 -0.349 0.501 0.628 -0.215 RESID 7 (I): -1.596 0.194 -0.668 0.245 -0.186 0.581 RESID 8 (R): 2.284 -0.074 -0.687 0.370 -0.967 -0.114 RESID 9 (I): 4.121 0.396 -0.227 0.126 -1.693 0.532 RESID 10 (K): 0.507 -0.033 -0.337 -0.461 0.379 0.433 RESID 11 (L): -0.525 0.244 -0.091 -0.423 3.091 0.098 RESID 12 (K): -3.061 0.441 -0.463 -0.228 1.011 0.270 RESID 13 (A): -4.531 0.015 -0.140 0.642 2.910 0.758 RESID 14 (Y): -2.442 0.513 -0.536 -1.227 0.010 0.011 RESID 15 (D): 0.743 -0.116 -0.788 -0.746 0.386 -0.872 RESID 16 (H): -0.063 -0.390 -0.844 0.152 -0.251 -0.635 RESID 17 (E): 2.515 0.287 1.820 -0.098 -0.008 -0.194 RESID 18 (L): 2.296 -0.115 1.479 -0.609 0.773 -0.087 RESID 19 (L): 0.069 -0.146 -0.355 -0.531 0.651 0.130 RESID 20 (D): 0.872 0.209 0.824 0.369 -0.473 -0.280 RESID 21 (E): 1.056 0.066 0.134 -0.197 -0.034 0.352 RESID 22 (S): -0.192 -0.050 -1.509 1.038 0.440 -0.528 RESID 23 (A): -0.749 -0.292 -0.696 -0.051 -0.360 0.114 RESID 24 (K): -2.174 -0.057 0.020 0.160 -0.060 -0.141 RESID 25 (K): -0.234 0.048 -0.617 -0.636 -0.288 -0.350 RESID 26 (I): -1.639 -0.251 ----- -0.063 -1.013 -0.296 RESID 27 (V): -2.091 -0.171 -0.552 0.962 0.676 -0.647 RESID 28 (E): -1.284 -0.053 0.546 -0.008 0.229 -0.424 RESID 29 (V): 0.572 -0.040 1.272 -0.105 -0.222 0.118 RESID 30 (A): 1.263 -0.188 -0.328 0.636 -0.490 -0.055 RESID 31 (K): 0.126 0.104 2.099 1.103 -0.095 0.201 RESID 32 (S): 3.405 0.056 0.099 0.968 -0.253 0.601 RESID 33 (T): -8.515 0.128 -0.871 -1.899 -1.036 -0.217 RESID 34 (N): -4.046 0.017 -1.405 -0.120 -1.046 -0.775 RESID 35 (S): -1.763 0.252 -0.912 -0.377 0.840 0.288 RESID 36 (K): 3.165 -0.266 -0.081 1.175 -2.559 -0.060 RESID 37 (V): -2.732 0.263 0.146 -1.058 0.577 -0.357 RESID 38 (S): 2.046 -0.060 -0.274 -0.480 -1.140 0.022 RESID 39 (G): 1.689 ----- ----- -1.267 ----- -0.071 RESID 40 (P): ----- 0.241 -0.232 -1.438 2.462 ----- RESID 41 (I): 2.328 0.212 ----- -0.851 1.979 0.601 RESID 42 (P): ----- 0.290 -0.279 -0.174 -0.517 ----- RESID 43 (L): -1.551 -0.040 ----- 0.262 -0.930 -0.827 RESID 44 (P): ----- -0.188 0.887 0.909 -0.244 ----- RESID 45 (T): 8.320 -0.333 ----- 3.683 -1.786 0.318 RESID 46 (E): ----- ----- 0.316 ----- -6.712 ----- RESID 47 (S): -0.852 0.853 ----- -4.987 1.352 -1.271 RESID 48 (R): ----- -0.796 -0.812 2.721 -4.247 ----- RESID 49 (V): -1.311 -0.693 0.196 1.432 -2.038 -0.289 RESID 50 (H): 1.915 -0.206 1.389 0.297 0.468 -0.159 RESID 51 (K): -3.001 0.215 2.448 0.138 3.125 0.181 RESID 52 (R): -0.097 0.225 -0.237 -1.809 0.417 0.508 RESID 53 (L): -1.781 -0.011 1.415 0.277 0.395 -0.259 RESID 54 (I): -2.660 -0.154 -1.445 1.112 3.165 0.162 RESID 55 (D): -1.351 0.328 -0.296 0.310 0.326 0.057 RESID 56 (I): 0.836 -0.052 -0.864 -0.110 -2.343 0.152 RESID 57 (I): 1.692 -0.149 -0.612 0.674 -1.363 -0.783 RESID 58 (D): -1.333 -0.025 ----- 0.600 -0.875 0.222 RESID 59 (P): ----- 0.063 0.551 -0.660 -0.849 ----- RESID 60 (S): 0.619 0.138 ----- 0.303 0.665 0.233 RESID 61 (P): ----- -0.068 ----- 1.046 0.012 ----- RESID 62 (K): ----- 0.021 0.593 -0.699 0.341 ----- RESID 63 (T): 3.412 -0.232 -0.828 -0.174 -0.427 0.505 RESID 64 (I): -1.845 -0.206 -0.571 0.173 -0.824 0.361 RESID 65 (D): -2.046 -0.067 -0.942 0.465 2.133 -0.040 RESID 66 (A): -3.450 -0.158 1.442 0.103 0.146 0.010 RESID 67 (L): -1.617 -0.061 -0.125 -0.361 0.070 0.747 RESID 68 (M): -1.775 0.113 -1.445 -1.165 -0.243 -0.055 RESID 69 (R): -1.953 0.147 -0.586 -2.289 -0.143 -0.376 RESID 70 (I): 0.009 -0.191 ----- 1.606 -0.168 -0.532 RESID 71 (N): ----- 0.081 -0.880 0.508 -0.365 ----- RESID 72 (L): 7.592 -0.029 ----- -0.788 0.193 0.321 RESID 73 (P): ----- -0.045 -0.337 0.026 -0.043 ----- RESID 74 (A): 0.437 0.080 -0.319 0.374 -0.462 -0.033 RESID 75 (G): -1.617 ----- 0.841 -0.294 ----- -0.134 RESID 76 (V): 1.964 -0.258 -0.031 0.388 -2.001 0.079 RESID 77 (D): 4.410 0.115 0.435 1.275 -0.672 0.287 RESID 78 (V): 0.946 0.075 -1.387 0.552 -0.857 0.108 RESID 79 (E): 4.181 ----- ----- 0.291 2.170 0.099 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 66 Average Difference: 0.048 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 79 Average Difference: -0.036 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 65 Average Difference: 0.097 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 76 Average Difference: -0.037 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 73 Average Difference: 0.121 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 66 Average Difference: 0.019 +/- 0.416 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.587 -1.187 RESID 3 (G): CA 45.570 45.570 44.978 0.592 RESID 4 (G): N 109.110 109.110 107.324 1.786 RESID 4 (G): C 174.070 174.070 174.615 -0.545 RESID 4 (G): CA 45.410 45.410 45.317 0.093 RESID 4 (G): H 8.380 8.380 8.279 0.101 RESID 5 (Q): N 119.810 119.810 118.804 1.006 RESID 5 (Q): HA 4.470 4.470 4.435 0.035 RESID 5 (Q): C 174.980 174.980 175.054 -0.074 RESID 5 (Q): CA 56.300 56.300 55.737 0.563 RESID 5 (Q): CB 30.080 30.080 29.393 0.687 RESID 5 (Q): H 8.280 8.280 8.114 0.166 RESID 6 (K): N 120.240 120.240 118.246 1.994 RESID 6 (K): HA 5.080 5.080 4.997 0.083 RESID 6 (K): C 175.110 175.110 175.225 -0.115 RESID 6 (K): CA 55.330 55.330 54.462 0.869 RESID 6 (K): CB 35.450 35.450 35.537 -0.087 RESID 6 (K): H 8.080 8.080 8.162 -0.082 RESID 7 (I): N 120.690 120.690 122.864 -2.174 RESID 7 (I): HA 4.540 4.540 4.398 0.142 RESID 7 (I): C 173.880 173.880 175.017 -1.137 RESID 7 (I): CA 60.520 60.520 60.083 0.437 RESID 7 (I): CB 40.830 40.830 41.067 -0.237 RESID 7 (I): H 8.770 8.770 8.386 0.384 RESID 8 (R): N 127.060 127.060 124.574 2.486 RESID 8 (R): HA 5.330 5.330 5.441 -0.111 RESID 8 (R): C 174.690 174.690 175.352 -0.662 RESID 8 (R): CA 55.070 55.070 54.651 0.419 RESID 8 (R): CB 32.370 32.370 33.480 -1.109 RESID 8 (R): H 8.480 8.480 8.483 -0.003 RESID 9 (I): N 127.670 127.670 123.059 4.611 RESID 9 (I): HA 4.800 4.800 4.376 0.424 RESID 9 (I): C 174.380 174.380 174.324 0.056 RESID 9 (I): CA 60.240 60.240 60.206 0.034 RESID 9 (I): CB 39.860 39.860 41.664 -1.804 RESID 9 (I): H 9.540 9.540 8.968 0.572 RESID 10 (K): N 127.240 127.240 127.008 0.232 RESID 10 (K): HA 5.220 5.220 5.157 0.063 RESID 10 (K): C 175.130 175.130 175.272 -0.142 RESID 10 (K): CA 54.760 54.760 54.876 -0.116 RESID 10 (K): CB 34.940 34.940 34.572 0.368 RESID 10 (K): H 9.050 9.050 8.683 0.367 RESID 11 (L): N 124.480 124.480 127.309 -2.829 RESID 11 (L): HA 5.450 5.450 4.821 0.629 RESID 11 (L): C 176.000 176.000 176.209 -0.209 RESID 11 (L): CA 53.320 53.320 53.789 -0.469 RESID 11 (L): CB 46.960 46.960 43.314 3.646 RESID 11 (L): H 8.790 8.790 9.181 -0.391 RESID 12 (K): N 119.690 119.690 122.304 -2.614 RESID 12 (K): HA 5.570 5.570 5.219 0.351 RESID 12 (K): C 174.610 174.610 174.691 -0.081 RESID 12 (K): CA 54.600 54.600 55.062 -0.462 RESID 12 (K): CB 36.480 36.480 36.140 0.340 RESID 12 (K): H 8.550 8.550 8.343 0.207 RESID 13 (A): N 120.780 120.780 125.434 -4.654 RESID 13 (A): HA 4.720 4.720 4.566 0.154 RESID 13 (A): C 176.120 176.120 175.882 0.238 RESID 13 (A): CA 52.230 52.230 52.066 0.164 RESID 13 (A): CB 24.780 24.780 21.419 3.361 RESID 13 (A): H 8.740 8.740 8.176 0.564 RESID 14 (Y): N 117.810 117.810 119.861 -2.051 RESID 14 (Y): HA 4.920 4.920 4.491 0.429 RESID 14 (Y): C 175.960 175.960 176.682 -0.722 RESID 14 (Y): CA 59.790 59.790 60.558 -0.768 RESID 14 (Y): CB 38.840 38.840 38.929 -0.089 RESID 14 (Y): H 8.670 8.670 8.900 -0.230 RESID 15 (D): N 118.650 118.650 118.673 -0.023 RESID 15 (D): HA 4.890 4.890 4.851 0.039 RESID 15 (D): C 175.980 175.980 176.341 -0.361 RESID 15 (D): CA 52.830 52.830 53.891 -1.061 RESID 15 (D): CB 42.420 42.420 40.591 1.829 RESID 15 (D): H 7.390 7.390 8.050 -0.660 RESID 16 (H): N 124.080 124.080 125.290 -1.210 RESID 16 (H): HA 3.830 3.830 3.989 -0.159 RESID 16 (H): C 176.000 176.000 176.582 -0.582 RESID 16 (H): CA 59.190 59.190 60.469 -1.279 RESID 16 (H): CB 29.030 29.030 30.134 -1.104 RESID 16 (H): H 8.190 8.190 8.431 -0.241 RESID 17 (E): N 121.830 121.830 119.335 2.495 RESID 17 (E): HA 4.040 4.040 3.892 0.148 RESID 17 (E): C 179.540 179.540 179.007 0.533 RESID 17 (E): CA 59.520 59.520 58.897 0.624 RESID 17 (E): CB 29.020 29.020 28.991 0.029 RESID 17 (E): H 7.740 7.740 8.606 -0.866 RESID 18 (L): N 121.120 121.120 120.959 0.161 RESID 18 (L): HA 4.030 4.030 4.092 -0.062 RESID 18 (L): C 180.600 180.600 178.611 1.989 RESID 18 (L): CA 57.050 57.050 57.540 -0.490 RESID 18 (L): CB 42.390 42.390 41.712 0.678 RESID 18 (L): H 7.510 7.510 7.987 -0.477 RESID 19 (L): N 121.190 121.190 120.485 0.705 RESID 19 (L): HA 3.750 3.750 3.943 -0.193 RESID 19 (L): C 177.580 177.580 178.520 -0.940 RESID 19 (L): CA 57.950 57.950 57.665 0.285 RESID 19 (L): CB 42.100 42.100 41.166 0.934 RESID 19 (L): H 7.780 7.780 8.235 -0.455 RESID 20 (D): N 119.750 119.750 118.966 0.784 RESID 20 (D): HA 4.490 4.490 4.208 0.282 RESID 20 (D): C 179.450 179.450 178.071 1.379 RESID 20 (D): CA 58.070 58.070 57.333 0.737 RESID 20 (D): CB 40.130 40.130 40.488 -0.358 RESID 20 (D): H 8.150 8.150 7.538 0.612 RESID 21 (E): N 120.710 120.710 119.775 0.935 RESID 21 (E): HA 4.080 4.080 3.922 0.158 RESID 21 (E): C 179.370 179.370 178.798 0.572 RESID 21 (E): CA 59.210 59.210 59.727 -0.517 RESID 21 (E): CB 29.650 29.650 29.608 0.042 RESID 21 (E): H 8.050 8.050 7.579 0.471 RESID 22 (S): N 116.150 116.150 114.986 1.164 RESID 22 (S): HA 4.090 4.090 4.187 -0.097 RESID 22 (S): C 175.000 175.000 176.608 -1.608 RESID 22 (S): CA 62.900 62.900 61.525 1.375 RESID 22 (S): CB 62.900 62.900 62.886 0.014 RESID 22 (S): H 7.950 7.950 7.860 0.090 RESID 23 (A): N 123.240 123.240 124.918 -1.678 RESID 23 (A): HA 3.760 3.760 4.113 -0.353 RESID 23 (A): C 178.540 178.540 179.295 -0.755 RESID 23 (A): CA 55.190 55.190 54.811 0.379 RESID 23 (A): CB 17.870 17.870 18.263 -0.393 RESID 23 (A): H 8.560 8.560 7.685 0.875 RESID 24 (K): N 116.780 116.780 119.285 -2.505 RESID 24 (K): HA 3.840 3.840 3.939 -0.099 RESID 24 (K): C 178.720 178.720 178.406 0.314 RESID 24 (K): CA 59.940 59.940 59.822 0.117 RESID 24 (K): CB 32.250 32.250 32.319 -0.069 RESID 24 (K): H 7.750 7.750 8.357 -0.607 RESID 25 (K): N 118.950 118.950 119.766 -0.816 RESID 25 (K): HA 4.040 4.040 4.029 0.011 RESID 25 (K): C 178.720 178.720 178.969 -0.249 RESID 25 (K): CA 59.000 59.000 59.493 -0.493 RESID 25 (K): CB 32.120 32.120 32.319 -0.199 RESID 25 (K): H 7.580 7.580 7.674 -0.094 RESID 26 (I): N 118.310 118.310 119.289 -0.979 RESID 26 (I): HA 3.470 3.470 3.829 -0.359 RESID 26 (I): CA 65.060 65.060 63.304 1.756 RESID 26 (I): CB 36.720 36.720 36.822 -0.102 RESID 26 (I): H 7.610 7.610 7.631 -0.021 RESID 27 (V): N 118.900 118.900 120.841 -1.941 RESID 27 (V): HA 3.390 3.390 3.525 -0.135 RESID 27 (V): C 177.550 177.550 177.890 -0.340 RESID 27 (V): CA 67.630 67.630 68.056 -0.426 RESID 27 (V): CB 31.420 31.420 31.446 -0.026 RESID 27 (V): H 7.950 7.950 8.440 -0.490 RESID 28 (E): N 118.800 118.800 120.330 -1.530 RESID 28 (E): HA 3.980 3.980 4.014 -0.034 RESID 28 (E): C 180.130 180.130 179.142 0.988 RESID 28 (E): CA 59.740 59.740 59.924 -0.184 RESID 28 (E): CB 29.380 29.380 29.695 -0.315 RESID 28 (E): H 8.180 8.180 8.219 -0.039 RESID 29 (V): N 120.730 120.730 119.699 1.031 RESID 29 (V): HA 3.710 3.710 3.807 -0.097 RESID 29 (V): C 179.240 179.240 178.259 0.981 RESID 29 (V): CA 66.290 66.290 64.810 1.480 RESID 29 (V): CB 31.420 31.420 30.966 0.454 RESID 29 (V): H 8.120 8.120 7.590 0.530 RESID 30 (A): N 123.770 123.770 122.491 1.279 RESID 30 (A): HA 3.880 3.880 4.035 -0.155 RESID 30 (A): C 179.630 179.630 179.895 -0.265 RESID 30 (A): CA 55.560 55.560 55.153 0.407 RESID 30 (A): CB 18.000 18.000 18.356 -0.356 RESID 30 (A): H 8.310 8.310 8.498 -0.188 RESID 31 (K): N 118.260 118.260 118.249 0.011 RESID 31 (K): HA 4.200 4.200 4.015 0.185 RESID 31 (K): C 180.710 180.710 177.819 2.891 RESID 31 (K): CA 59.910 59.910 58.815 1.095 RESID 31 (K): CB 32.270 32.270 32.588 -0.318 RESID 31 (K): H 8.710 8.710 8.357 0.353 RESID 32 (S): N 115.760 115.760 110.952 4.808 RESID 32 (S): HA 4.380 4.380 4.257 0.123 RESID 32 (S): C 175.120 175.120 175.479 -0.359 RESID 32 (S): CA 61.300 61.300 59.992 1.308 RESID 32 (S): CB 63.220 63.220 63.255 -0.035 RESID 32 (S): H 8.310 8.310 7.828 0.482 RESID 33 (T): N 108.990 108.990 115.144 -6.154 RESID 33 (T): HA 4.490 4.490 4.318 0.172 RESID 33 (T): C 173.390 173.390 174.965 -1.575 RESID 33 (T): CA 60.910 60.910 61.389 -0.479 RESID 33 (T): CB 68.860 68.860 70.691 -1.831 RESID 33 (T): H 7.330 7.330 7.530 -0.200 RESID 34 (N): N 115.250 115.250 118.858 -3.608 RESID 34 (N): HA 4.450 4.450 4.519 -0.069 RESID 34 (N): C 174.490 174.490 175.898 -1.408 RESID 34 (N): CA 54.800 54.800 55.085 -0.285 RESID 34 (N): CB 37.160 37.160 38.411 -1.251 RESID 34 (N): H 7.910 7.910 8.620 -0.710 RESID 35 (S): N 113.160 113.160 114.980 -1.820 RESID 35 (S): HA 4.830 4.830 4.573 0.257 RESID 35 (S): C 173.250 173.250 173.560 -0.310 RESID 35 (S): CA 58.550 58.550 60.145 -1.595 RESID 35 (S): CB 64.910 64.910 63.900 1.010 RESID 35 (S): H 7.800 7.800 7.627 0.173 RESID 36 (K): N 123.770 123.770 121.723 2.047 RESID 36 (K): HA 4.420 4.420 4.635 -0.215 RESID 36 (K): C 175.270 175.270 175.075 0.195 RESID 36 (K): CA 56.290 56.290 55.214 1.076 RESID 36 (K): CB 33.390 33.390 35.359 -1.969 RESID 36 (K): H 8.390 8.390 8.014 0.376 RESID 37 (V): N 119.710 119.710 121.701 -1.991 RESID 37 (V): HA 5.010 5.010 4.773 0.237 RESID 37 (V): C 175.120 175.120 174.790 0.330 RESID 37 (V): CA 59.800 59.800 59.513 0.287 RESID 37 (V): CB 35.260 35.260 34.105 1.155 RESID 37 (V): H 8.130 8.130 8.408 -0.278 RESID 38 (S): N 121.650 121.650 122.018 -0.368 RESID 38 (S): HA 4.810 4.810 4.941 -0.131 RESID 38 (S): C 173.290 173.290 173.243 0.047 RESID 38 (S): CA 56.930 56.930 56.809 0.121 RESID 38 (S): CB 64.420 64.420 65.900 -1.480 RESID 38 (S): H 9.060 9.060 9.228 -0.168 RESID 39 (G): N 112.740 112.740 110.930 1.810 RESID 39 (G): CA 43.180 43.180 44.655 -1.475 RESID 39 (G): H 8.430 8.430 8.160 0.270 RESID 40 (P): HA 4.760 4.760 4.441 0.319 RESID 40 (P): C 175.760 175.760 175.690 0.070 RESID 40 (P): CA 61.350 61.350 63.072 -1.722 RESID 40 (P): CB 34.780 34.780 32.678 2.102 RESID 41 (I): N 125.440 125.440 123.696 1.744 RESID 41 (I): HA 4.750 4.750 4.492 0.258 RESID 41 (I): CA 57.700 57.700 58.578 -0.878 RESID 41 (I): CB 40.570 40.570 38.420 2.150 RESID 41 (I): H 9.560 9.560 8.759 0.801 RESID 42 (P): HA 4.820 4.820 4.593 0.227 RESID 42 (P): C 175.600 175.600 175.812 -0.212 RESID 42 (P): CA 62.720 62.720 62.919 -0.199 RESID 42 (P): CB 31.740 31.740 32.133 -0.393 RESID 43 (L): N 123.010 123.010 126.440 -3.430 RESID 43 (L): HA 4.830 4.830 4.851 -0.021 RESID 43 (L): CA 51.960 51.960 51.475 0.485 RESID 43 (L): CB 42.460 42.460 42.196 0.264 RESID 43 (L): H 7.230 7.230 8.316 -1.086 RESID 44 (P): HA 4.370 4.370 4.496 -0.126 RESID 44 (P): C 176.620 176.620 176.149 0.471 RESID 44 (P): CA 63.660 63.660 62.706 0.954 RESID 44 (P): CB 31.780 31.780 31.968 -0.188 RESID 45 (T): N 121.280 121.280 118.027 3.253 RESID 45 (T): HA 4.380 4.380 4.549 -0.169 RESID 45 (T): CA 63.240 63.240 62.667 0.573 RESID 45 (T): CB 69.520 69.520 69.752 -0.232 RESID 45 (T): H 8.360 8.360 8.150 0.210 RESID 46 (E): C 176.830 176.830 175.882 0.948 RESID 46 (E): CB 24.950 24.950 33.245 -8.295 RESID 47 (S): N 121.430 121.430 117.134 4.296 RESID 47 (S): HA 4.910 4.910 4.130 0.780 RESID 47 (S): CA 55.810 55.810 59.459 -3.649 RESID 47 (S): CB 64.100 64.100 62.346 1.754 RESID 47 (S): H 7.820 7.820 9.022 -1.202 RESID 48 (R): HA 3.650 3.650 3.825 -0.175 RESID 48 (R): C 173.650 173.650 174.438 -0.788 RESID 48 (R): CA 58.000 58.000 57.222 0.778 RESID 48 (R): CB 28.170 28.170 28.454 -0.284 RESID 49 (V): N 119.480 119.480 117.119 2.361 RESID 49 (V): HA 3.530 3.530 4.204 -0.673 RESID 49 (V): C 174.680 174.680 174.619 0.061 RESID 49 (V): CA 62.880 62.880 60.976 1.904 RESID 49 (V): CB 32.030 32.030 35.446 -3.416 RESID 49 (V): H 7.700 7.700 7.745 -0.045 RESID 50 (H): N 128.530 128.530 125.952 2.578 RESID 50 (H): HA 4.720 4.720 4.860 -0.140 RESID 50 (H): C 175.470 175.470 174.218 1.252 RESID 50 (H): CA 55.380 55.380 55.470 -0.090 RESID 50 (H): CB 32.950 32.950 31.734 1.216 RESID 50 (H): H 8.350 8.350 8.437 -0.087 RESID 51 (K): N 117.460 117.460 120.217 -2.757 RESID 51 (K): HA 5.770 5.770 5.544 0.226 RESID 51 (K): C 177.900 177.900 175.450 2.450 RESID 51 (K): CA 55.210 55.210 55.081 0.128 RESID 51 (K): CB 39.360 39.360 36.633 2.727 RESID 51 (K): H 8.940 8.940 8.763 0.177 RESID 52 (R): N 120.830 120.830 120.071 0.759 RESID 52 (R): HA 5.240 5.240 5.274 -0.034 RESID 52 (R): C 173.860 173.860 174.163 -0.303 RESID 52 (R): CA 53.070 53.070 54.731 -1.661 RESID 52 (R): CB 34.830 34.830 34.743 0.087 RESID 52 (R): H 8.990 8.990 8.780 0.210 RESID 53 (L): N 122.250 122.250 123.696 -1.446 RESID 53 (L): HA 5.440 5.440 5.483 -0.043 RESID 53 (L): C 176.140 176.140 174.839 1.301 RESID 53 (L): CA 53.800 53.800 53.562 0.238 RESID 53 (L): CB 46.410 46.410 46.167 0.243 RESID 53 (L): H 8.880 8.880 9.116 -0.236 RESID 54 (I): N 124.790 124.790 127.481 -2.691 RESID 54 (I): HA 4.420 4.420 4.717 -0.297 RESID 54 (I): C 173.160 173.160 174.653 -1.493 RESID 54 (I): CA 61.420 61.420 60.161 1.259 RESID 54 (I): CB 43.480 43.480 40.069 3.411 RESID 54 (I): H 9.280 9.280 9.278 0.002 RESID 55 (D): N 126.260 126.260 128.460 -2.200 RESID 55 (D): HA 5.800 5.800 5.204 0.596 RESID 55 (D): C 175.300 175.300 175.286 0.014 RESID 55 (D): CA 53.120 53.120 53.291 -0.171 RESID 55 (D): CB 43.530 43.530 42.755 0.775 RESID 55 (D): H 8.560 8.560 8.509 0.051 RESID 56 (I): N 122.260 122.260 122.084 0.176 RESID 56 (I): HA 4.620 4.620 4.643 -0.023 RESID 56 (I): C 174.610 174.610 175.438 -0.828 RESID 56 (I): CA 60.160 60.160 60.353 -0.193 RESID 56 (I): CB 38.520 38.520 40.400 -1.879 RESID 56 (I): H 9.100 9.100 9.008 0.092 RESID 57 (I): N 128.860 128.860 127.607 1.253 RESID 57 (I): HA 4.200 4.200 4.342 -0.142 RESID 57 (I): C 174.350 174.350 174.941 -0.591 RESID 57 (I): CA 60.810 60.810 60.204 0.606 RESID 57 (I): CB 39.300 39.300 40.783 -1.483 RESID 57 (I): H 8.480 8.480 9.020 -0.540 RESID 58 (D): N 122.140 122.140 122.410 -0.270 RESID 58 (D): HA 4.450 4.450 4.400 0.050 RESID 58 (D): CA 55.110 55.110 54.200 0.910 RESID 58 (D): CB 39.500 39.500 40.761 -1.261 RESID 58 (D): H 8.760 8.760 8.464 0.296 RESID 59 (P): HA 4.430 4.430 4.470 -0.040 RESID 59 (P): C 176.690 176.690 175.952 0.738 RESID 59 (P): CA 62.260 62.260 63.027 -0.767 RESID 59 (P): CB 31.590 31.590 32.462 -0.872 RESID 60 (S): N 117.890 117.890 117.231 0.659 RESID 60 (S): HA 4.920 4.920 4.897 0.023 RESID 60 (S): CA 56.020 56.020 55.485 0.535 RESID 60 (S): CB 64.140 64.140 64.227 -0.087 RESID 60 (S): H 8.050 8.050 7.785 0.266 RESID 61 (P): HA 4.240 4.240 4.312 -0.072 RESID 61 (P): CA 66.000 66.000 64.887 1.113 RESID 61 (P): CB 32.100 32.100 31.960 0.140 RESID 62 (K): HA 4.150 4.150 4.138 0.012 RESID 62 (K): C 179.040 179.040 178.375 0.665 RESID 62 (K): CA 58.690 58.690 59.235 -0.545 RESID 62 (K): CB 32.330 32.330 31.475 0.855 RESID 63 (T): N 118.760 118.760 116.136 2.624 RESID 63 (T): HA 3.880 3.880 4.119 -0.239 RESID 63 (T): C 175.480 175.480 176.084 -0.604 RESID 63 (T): CA 66.680 66.680 66.887 -0.207 RESID 63 (T): CB 68.380 68.380 68.821 -0.441 RESID 63 (T): H 7.940 7.940 7.474 0.466 RESID 64 (I): N 119.800 119.800 122.194 -2.394 RESID 64 (I): HA 3.460 3.460 3.670 -0.210 RESID 64 (I): C 176.830 176.830 177.515 -0.685 RESID 64 (I): CA 65.180 65.180 65.015 0.165 RESID 64 (I): CB 36.720 36.720 37.603 -0.883 RESID 64 (I): H 7.620 7.620 7.278 0.342 RESID 65 (D): N 118.090 118.090 120.059 -1.969 RESID 65 (D): HA 4.220 4.220 4.326 -0.106 RESID 65 (D): C 177.620 177.620 178.515 -0.895 RESID 65 (D): CA 57.910 57.910 57.386 0.524 RESID 65 (D): CB 42.150 42.150 40.065 2.085 RESID 65 (D): H 7.790 7.790 7.848 -0.058 RESID 66 (A): N 118.370 118.370 122.500 -4.130 RESID 66 (A): HA 3.950 3.950 4.175 -0.225 RESID 66 (A): C 181.140 181.140 179.673 1.467 RESID 66 (A): CA 54.970 54.970 54.884 0.086 RESID 66 (A): CB 18.670 18.670 18.493 0.177 RESID 66 (A): H 7.620 7.620 7.613 0.007 RESID 67 (L): N 118.030 118.030 120.019 -1.989 RESID 67 (L): HA 3.950 3.950 4.036 -0.086 RESID 67 (L): C 178.210 178.210 178.369 -0.159 RESID 67 (L): CA 57.420 57.420 57.782 -0.362 RESID 67 (L): CB 42.100 42.100 41.453 0.647 RESID 67 (L): H 8.180 8.180 7.854 0.326 RESID 68 (M): N 114.280 114.280 115.441 -1.161 RESID 68 (M): HA 4.260 4.260 4.182 0.078 RESID 68 (M): C 177.050 177.050 178.666 -1.616 RESID 68 (M): CA 56.990 56.990 58.043 -1.053 RESID 68 (M): CB 32.390 32.390 32.617 -0.228 RESID 68 (M): H 7.770 7.770 7.884 -0.114 RESID 69 (R): N 115.480 115.480 117.448 -1.968 RESID 69 (R): HA 4.410 4.410 4.270 0.140 RESID 69 (R): C 176.480 176.480 177.036 -0.556 RESID 69 (R): CA 55.560 55.560 57.859 -2.299 RESID 69 (R): CB 30.970 30.970 31.175 -0.205 RESID 69 (R): H 7.180 7.180 7.460 -0.280 RESID 70 (I): N 119.930 119.930 120.015 -0.085 RESID 70 (I): HA 3.930 3.930 4.129 -0.199 RESID 70 (I): CA 62.270 62.270 60.560 1.710 RESID 70 (I): CB 39.050 39.050 39.242 -0.192 RESID 70 (I): H 7.070 7.070 7.664 -0.594 RESID 71 (N): HA 4.860 4.860 4.982 -0.122 RESID 71 (N): C 174.190 174.190 175.534 -1.344 RESID 71 (N): CA 52.330 52.330 51.606 0.724 RESID 71 (N): CB 39.180 39.180 39.731 -0.551 RESID 72 (L): N 125.700 125.700 121.207 4.493 RESID 72 (L): HA 4.610 4.610 4.425 0.185 RESID 72 (L): CA 52.410 52.410 54.120 -1.710 RESID 72 (L): CB 41.670 41.670 40.908 0.762 RESID 72 (L): H 8.440 8.440 8.293 0.147 RESID 73 (P): HA 4.420 4.420 4.435 -0.015 RESID 73 (P): C 176.110 176.110 176.481 -0.371 RESID 73 (P): CA 62.240 62.240 62.613 -0.373 RESID 73 (P): CB 32.450 32.450 32.063 0.387 RESID 74 (A): N 123.290 123.290 124.867 -1.577 RESID 74 (A): HA 4.170 4.170 4.127 0.043 RESID 74 (A): C 178.430 178.430 178.341 0.089 RESID 74 (A): CA 53.550 53.550 53.187 0.363 RESID 74 (A): CB 18.300 18.300 19.035 -0.735 RESID 74 (A): H 8.160 8.160 8.346 -0.186 RESID 75 (G): N 106.750 106.750 110.005 -3.255 RESID 75 (G): C 174.140 174.140 173.562 0.578 RESID 75 (G): CA 45.020 45.020 44.973 0.047 RESID 75 (G): H 8.420 8.420 8.720 -0.300 RESID 76 (V): N 120.550 120.550 119.248 1.302 RESID 76 (V): HA 4.660 4.660 4.370 0.290 RESID 76 (V): C 174.120 174.120 174.127 -0.007 RESID 76 (V): CA 61.070 61.070 60.775 0.295 RESID 76 (V): CB 32.960 32.960 34.594 -1.634 RESID 76 (V): H 7.460 7.460 7.413 0.047 RESID 77 (D): N 128.070 128.070 125.832 2.238 RESID 77 (D): HA 4.970 4.970 5.020 -0.050 RESID 77 (D): C 175.020 175.020 174.569 0.451 RESID 77 (D): CA 53.550 53.550 52.466 1.084 RESID 77 (D): CB 43.840 43.840 43.985 -0.145 RESID 77 (D): H 8.950 8.950 8.952 -0.002 RESID 78 (V): N 122.000 122.000 120.528 1.472 RESID 78 (V): HA 4.850 4.850 4.487 0.363 RESID 78 (V): C 174.280 174.280 174.930 -0.650 RESID 78 (V): CA 60.720 60.720 61.071 -0.351 RESID 78 (V): CB 34.600 34.600 34.376 0.224 RESID 78 (V): H 8.460 8.460 8.428 0.032 RESID 79 (E): N 127.380 127.380 127.642 -0.262 RESID 79 (E): CA 54.800 54.800 55.453 -0.653 RESID 79 (E): CB 33.610 33.610 31.924 1.686 RESID 79 (E): H 8.820 8.820 8.278 0.542 N HA C CA CB H RESID 4 (G): 1.786 ----- -0.545 0.093 ----- 0.101 RESID 5 (Q): 1.006 0.035 -0.074 0.563 0.687 0.166 RESID 6 (K): 1.994 0.083 -0.115 0.869 -0.087 -0.082 RESID 7 (I): -2.174 0.142 -1.137 0.437 -0.237 0.384 RESID 8 (R): 2.486 -0.111 -0.662 0.419 -1.109 -0.003 RESID 9 (I): 4.611 0.424 0.056 0.034 -1.804 0.572 RESID 10 (K): 0.232 0.063 -0.142 -0.116 0.368 0.367 RESID 11 (L): -2.829 0.629 -0.209 -0.469 3.646 -0.391 RESID 12 (K): -2.614 0.351 -0.081 -0.462 0.340 0.207 RESID 13 (A): -4.654 0.154 0.238 0.164 3.361 0.564 RESID 14 (Y): -2.051 0.429 -0.722 -0.768 -0.089 -0.230 RESID 15 (D): -0.023 0.039 -0.361 -1.061 1.829 -0.660 RESID 16 (H): -1.210 -0.159 -0.582 -1.279 -1.104 -0.241 RESID 17 (E): 2.495 0.148 0.533 0.624 0.029 -0.866 RESID 18 (L): 0.161 -0.062 1.989 -0.490 0.678 -0.477 RESID 19 (L): 0.705 -0.193 -0.940 0.285 0.934 -0.455 RESID 20 (D): 0.784 0.282 1.379 0.737 -0.358 0.612 RESID 21 (E): 0.935 0.158 0.572 -0.517 0.042 0.471 RESID 22 (S): 1.164 -0.097 -1.608 1.375 0.014 0.090 RESID 23 (A): -1.678 -0.353 -0.755 0.379 -0.393 0.875 RESID 24 (K): -2.505 -0.099 0.314 0.117 -0.069 -0.607 RESID 25 (K): -0.816 0.011 -0.249 -0.493 -0.199 -0.094 RESID 26 (I): -0.979 -0.359 ----- 1.756 -0.102 -0.021 RESID 27 (V): -1.941 -0.135 -0.340 -0.426 -0.026 -0.490 RESID 28 (E): -1.530 -0.034 0.988 -0.184 -0.315 -0.039 RESID 29 (V): 1.031 -0.097 0.981 1.480 0.454 0.530 RESID 30 (A): 1.279 -0.155 -0.265 0.407 -0.356 -0.188 RESID 31 (K): 0.011 0.185 2.891 1.095 -0.318 0.353 RESID 32 (S): 4.808 0.123 -0.359 1.308 -0.035 0.482 RESID 33 (T): -6.154 0.172 -1.575 -0.479 -1.831 -0.200 RESID 34 (N): -3.608 -0.069 -1.408 -0.285 -1.251 -0.710 RESID 35 (S): -1.820 0.257 -0.310 -1.595 1.010 0.173 RESID 36 (K): 2.047 -0.215 0.195 1.076 -1.969 0.376 RESID 37 (V): -1.991 0.237 0.330 0.287 1.155 -0.278 RESID 38 (S): -0.368 -0.131 0.047 0.121 -1.480 -0.168 RESID 39 (G): 1.810 ----- ----- -1.475 ----- 0.270 RESID 40 (P): ----- 0.319 0.070 -1.722 2.102 ----- RESID 41 (I): 1.744 0.258 ----- -0.878 2.150 0.801 RESID 42 (P): ----- 0.227 -0.212 -0.199 -0.393 ----- RESID 43 (L): -3.430 -0.021 ----- 0.485 0.264 -1.086 RESID 44 (P): ----- -0.126 0.471 0.954 -0.188 ----- RESID 45 (T): 3.253 -0.169 ----- 0.573 -0.232 0.210 RESID 46 (E): ----- ----- 0.948 ----- -8.295 ----- RESID 47 (S): 4.296 0.780 ----- -3.649 1.754 -1.202 RESID 48 (R): ----- -0.175 -0.788 0.778 -0.284 ----- RESID 49 (V): 2.361 -0.673 0.061 1.904 -3.416 -0.045 RESID 50 (H): 2.578 -0.140 1.252 -0.090 1.216 -0.087 RESID 51 (K): -2.757 0.226 2.450 0.128 2.727 0.177 RESID 52 (R): 0.759 -0.034 -0.303 -1.661 0.087 0.210 RESID 53 (L): -1.446 -0.043 1.301 0.238 0.243 -0.236 RESID 54 (I): -2.691 -0.297 -1.493 1.259 3.411 0.002 RESID 55 (D): -2.200 0.596 0.014 -0.171 0.775 0.051 RESID 56 (I): 0.176 -0.023 -0.828 -0.193 -1.879 0.092 RESID 57 (I): 1.253 -0.142 -0.591 0.606 -1.483 -0.540 RESID 58 (D): -0.270 0.050 ----- 0.910 -1.261 0.296 RESID 59 (P): ----- -0.040 0.738 -0.767 -0.872 ----- RESID 60 (S): 0.659 0.023 ----- 0.535 -0.087 0.266 RESID 61 (P): ----- -0.072 ----- 1.113 0.140 ----- RESID 62 (K): ----- 0.012 0.665 -0.545 0.855 ----- RESID 63 (T): 2.624 -0.239 -0.604 -0.207 -0.441 0.466 RESID 64 (I): -2.394 -0.210 -0.685 0.165 -0.883 0.342 RESID 65 (D): -1.969 -0.106 -0.895 0.524 2.085 -0.058 RESID 66 (A): -4.130 -0.225 1.467 0.086 0.177 0.007 RESID 67 (L): -1.989 -0.086 -0.159 -0.362 0.647 0.326 RESID 68 (M): -1.161 0.078 -1.616 -1.053 -0.228 -0.114 RESID 69 (R): -1.968 0.140 -0.556 -2.299 -0.205 -0.280 RESID 70 (I): -0.085 -0.199 ----- 1.710 -0.192 -0.594 RESID 71 (N): ----- -0.122 -1.344 0.724 -0.551 ----- RESID 72 (L): 4.493 0.185 ----- -1.710 0.762 0.147 RESID 73 (P): ----- -0.015 -0.371 -0.373 0.387 ----- RESID 74 (A): -1.577 0.043 0.089 0.363 -0.735 -0.186 RESID 75 (G): -3.255 ----- 0.578 0.047 ----- -0.300 RESID 76 (V): 1.302 0.290 -0.007 0.295 -1.634 0.047 RESID 77 (D): 2.238 -0.050 0.451 1.084 -0.145 -0.002 RESID 78 (V): 1.472 0.363 -0.650 -0.351 0.224 0.032 RESID 79 (E): -0.262 ----- ----- -0.653 1.686 0.542 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 66 Average Difference: 0.181 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 79 Average Difference: -0.049 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 65 Average Difference: 0.056 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 76 Average Difference: -0.023 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.597 ppm Count: 73 Average Difference: 0.004 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 66 Average Difference: 0.005 +/- 0.424 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.269 0.131 RESID 3 (G): CA 45.570 45.570 44.584 0.986 RESID 4 (G): N 109.110 109.110 108.885 0.225 RESID 4 (G): C 174.070 174.070 174.240 -0.170 RESID 4 (G): CA 45.410 45.410 45.002 0.408 RESID 4 (G): H 8.380 8.380 8.514 -0.134 RESID 5 (Q): N 119.810 119.810 119.683 0.127 RESID 5 (Q): HA 4.470 4.470 4.595 -0.125 RESID 5 (Q): C 174.980 174.980 174.466 0.514 RESID 5 (Q): CA 56.300 56.300 54.825 1.475 RESID 5 (Q): CB 30.080 30.080 31.048 -0.968 RESID 5 (Q): H 8.280 8.280 8.142 0.138 RESID 6 (K): N 120.240 120.240 119.517 0.723 RESID 6 (K): HA 5.080 5.080 5.052 0.028 RESID 6 (K): C 175.110 175.110 175.144 -0.034 RESID 6 (K): CA 55.330 55.330 54.694 0.636 RESID 6 (K): CB 35.450 35.450 35.509 -0.059 RESID 6 (K): H 8.080 8.080 8.332 -0.252 RESID 7 (I): N 120.690 120.690 122.262 -1.572 RESID 7 (I): HA 4.540 4.540 4.387 0.153 RESID 7 (I): C 173.880 173.880 174.949 -1.069 RESID 7 (I): CA 60.520 60.520 60.181 0.339 RESID 7 (I): CB 40.830 40.830 41.192 -0.362 RESID 7 (I): H 8.770 8.770 8.361 0.409 RESID 8 (R): N 127.060 127.060 124.791 2.269 RESID 8 (R): HA 5.330 5.330 5.257 0.073 RESID 8 (R): C 174.690 174.690 175.344 -0.654 RESID 8 (R): CA 55.070 55.070 54.725 0.345 RESID 8 (R): CB 32.370 32.370 33.116 -0.746 RESID 8 (R): H 8.480 8.480 8.483 -0.003 RESID 9 (I): N 127.670 127.670 124.043 3.627 RESID 9 (I): HA 4.800 4.800 4.408 0.392 RESID 9 (I): C 174.380 174.380 174.524 -0.144 RESID 9 (I): CA 60.240 60.240 60.311 -0.071 RESID 9 (I): CB 39.860 39.860 41.538 -1.678 RESID 9 (I): H 9.540 9.540 8.767 0.773 RESID 10 (K): N 127.240 127.240 126.556 0.684 RESID 10 (K): HA 5.220 5.220 5.469 -0.249 RESID 10 (K): C 175.130 175.130 175.601 -0.471 RESID 10 (K): CA 54.760 54.760 54.920 -0.160 RESID 10 (K): CB 34.940 34.940 34.879 0.061 RESID 10 (K): H 9.050 9.050 8.756 0.294 RESID 11 (L): N 124.480 124.480 124.942 -0.462 RESID 11 (L): HA 5.450 5.450 5.541 -0.091 RESID 11 (L): C 176.000 176.000 176.390 -0.390 RESID 11 (L): CA 53.320 53.320 52.996 0.324 RESID 11 (L): CB 46.960 46.960 44.284 2.676 RESID 11 (L): H 8.790 8.790 8.909 -0.119 RESID 12 (K): N 119.690 119.690 121.667 -1.977 RESID 12 (K): HA 5.570 5.570 5.569 0.001 RESID 12 (K): C 174.610 174.610 175.158 -0.548 RESID 12 (K): CA 54.600 54.600 54.550 0.050 RESID 12 (K): CB 36.480 36.480 36.277 0.203 RESID 12 (K): H 8.550 8.550 8.333 0.217 RESID 13 (A): N 120.780 120.780 124.797 -4.017 RESID 13 (A): HA 4.720 4.720 4.660 0.060 RESID 13 (A): C 176.120 176.120 176.151 -0.031 RESID 13 (A): CA 52.230 52.230 51.976 0.254 RESID 13 (A): CB 24.780 24.780 21.422 3.358 RESID 13 (A): H 8.740 8.740 8.186 0.554 RESID 14 (Y): N 117.810 117.810 123.028 -5.218 RESID 14 (Y): HA 4.920 4.920 4.395 0.525 RESID 14 (Y): C 175.960 175.960 175.621 0.339 RESID 14 (Y): CA 59.790 59.790 61.321 -1.531 RESID 14 (Y): CB 38.840 38.840 39.132 -0.292 RESID 14 (Y): H 8.670 8.670 9.002 -0.332 RESID 15 (D): N 118.650 118.650 116.285 2.365 RESID 15 (D): HA 4.890 4.890 4.765 0.125 RESID 15 (D): C 175.980 175.980 176.968 -0.988 RESID 15 (D): CA 52.830 52.830 54.033 -1.203 RESID 15 (D): CB 42.420 42.420 41.684 0.736 RESID 15 (D): H 7.390 7.390 8.133 -0.743 RESID 16 (H): N 124.080 124.080 121.947 2.133 RESID 16 (H): HA 3.830 3.830 4.207 -0.377 RESID 16 (H): C 176.000 176.000 176.443 -0.443 RESID 16 (H): CA 59.190 59.190 58.691 0.499 RESID 16 (H): CB 29.030 29.030 29.630 -0.599 RESID 16 (H): H 8.190 8.190 8.545 -0.355 RESID 17 (E): N 121.830 121.830 120.067 1.763 RESID 17 (E): HA 4.040 4.040 3.797 0.243 RESID 17 (E): C 179.540 179.540 178.022 1.518 RESID 17 (E): CA 59.520 59.520 58.710 0.810 RESID 17 (E): CB 29.020 29.020 28.877 0.143 RESID 17 (E): H 7.740 7.740 7.485 0.255 RESID 18 (L): N 121.120 121.120 119.925 1.195 RESID 18 (L): HA 4.030 4.030 4.030 0.000 RESID 18 (L): C 180.600 180.600 178.346 2.254 RESID 18 (L): CA 57.050 57.050 57.655 -0.605 RESID 18 (L): CB 42.390 42.390 41.853 0.537 RESID 18 (L): H 7.510 7.510 7.781 -0.271 RESID 19 (L): N 121.190 121.190 119.319 1.871 RESID 19 (L): HA 3.750 3.750 3.830 -0.080 RESID 19 (L): C 177.580 177.580 178.726 -1.146 RESID 19 (L): CA 57.950 57.950 58.313 -0.363 RESID 19 (L): CB 42.100 42.100 41.102 0.998 RESID 19 (L): H 7.780 7.780 7.364 0.416 RESID 20 (D): N 119.750 119.750 118.607 1.143 RESID 20 (D): HA 4.490 4.490 4.343 0.147 RESID 20 (D): C 179.450 179.450 178.495 0.955 RESID 20 (D): CA 58.070 58.070 57.775 0.295 RESID 20 (D): CB 40.130 40.130 40.389 -0.259 RESID 20 (D): H 8.150 8.150 7.879 0.271 RESID 21 (E): N 120.710 120.710 118.942 1.768 RESID 21 (E): HA 4.080 4.080 4.116 -0.036 RESID 21 (E): C 179.370 179.370 179.018 0.352 RESID 21 (E): CA 59.210 59.210 59.228 -0.018 RESID 21 (E): CB 29.650 29.650 29.202 0.448 RESID 21 (E): H 8.050 8.050 7.504 0.546 RESID 22 (S): N 116.150 116.150 115.720 0.430 RESID 22 (S): HA 4.090 4.090 4.236 -0.146 RESID 22 (S): C 175.000 175.000 176.503 -1.503 RESID 22 (S): CA 62.900 62.900 61.606 1.294 RESID 22 (S): CB 62.900 62.900 62.975 -0.075 RESID 22 (S): H 7.950 7.950 8.338 -0.388 RESID 23 (A): N 123.240 123.240 123.855 -0.615 RESID 23 (A): HA 3.760 3.760 4.123 -0.363 RESID 23 (A): C 178.540 178.540 179.173 -0.633 RESID 23 (A): CA 55.190 55.190 55.124 0.066 RESID 23 (A): CB 17.870 17.870 18.263 -0.393 RESID 23 (A): H 8.560 8.560 8.444 0.116 RESID 24 (K): N 116.780 116.780 119.073 -2.293 RESID 24 (K): HA 3.840 3.840 3.960 -0.120 RESID 24 (K): C 178.720 178.720 178.778 -0.058 RESID 24 (K): CA 59.940 59.940 59.878 0.062 RESID 24 (K): CB 32.250 32.250 32.337 -0.087 RESID 24 (K): H 7.750 7.750 8.217 -0.467 RESID 25 (K): N 118.950 118.950 118.471 0.479 RESID 25 (K): HA 4.040 4.040 4.076 -0.036 RESID 25 (K): C 178.720 178.720 179.289 -0.569 RESID 25 (K): CA 59.000 59.000 59.532 -0.532 RESID 25 (K): CB 32.120 32.120 32.469 -0.349 RESID 25 (K): H 7.580 7.580 7.687 -0.107 RESID 26 (I): N 118.310 118.310 120.302 -1.992 RESID 26 (I): HA 3.470 3.470 3.717 -0.247 RESID 26 (I): CA 65.060 65.060 65.159 -0.099 RESID 26 (I): CB 36.720 36.720 37.914 -1.194 RESID 26 (I): H 7.610 7.610 7.890 -0.280 RESID 27 (V): N 118.900 118.900 120.883 -1.983 RESID 27 (V): HA 3.390 3.390 3.470 -0.080 RESID 27 (V): C 177.550 177.550 177.930 -0.380 RESID 27 (V): CA 67.630 67.630 67.557 0.073 RESID 27 (V): CB 31.420 31.420 31.437 -0.017 RESID 27 (V): H 7.950 7.950 8.571 -0.621 RESID 28 (E): N 118.800 118.800 120.105 -1.305 RESID 28 (E): HA 3.980 3.980 4.011 -0.031 RESID 28 (E): C 180.130 180.130 179.469 0.661 RESID 28 (E): CA 59.740 59.740 59.842 -0.102 RESID 28 (E): CB 29.380 29.380 29.556 -0.176 RESID 28 (E): H 8.180 8.180 8.199 -0.019 RESID 29 (V): N 120.730 120.730 119.755 0.975 RESID 29 (V): HA 3.710 3.710 3.719 -0.009 RESID 29 (V): C 179.240 179.240 177.722 1.518 RESID 29 (V): CA 66.290 66.290 65.680 0.610 RESID 29 (V): CB 31.420 31.420 31.686 -0.266 RESID 29 (V): H 8.120 8.120 7.667 0.453 RESID 30 (A): N 123.770 123.770 122.998 0.772 RESID 30 (A): HA 3.880 3.880 3.997 -0.117 RESID 30 (A): C 179.630 179.630 179.378 0.252 RESID 30 (A): CA 55.560 55.560 55.452 0.108 RESID 30 (A): CB 18.000 18.000 18.529 -0.529 RESID 30 (A): H 8.310 8.310 8.446 -0.136 RESID 31 (K): N 118.260 118.260 117.872 0.388 RESID 31 (K): HA 4.200 4.200 4.064 0.136 RESID 31 (K): C 180.710 180.710 178.903 1.807 RESID 31 (K): CA 59.910 59.910 59.142 0.767 RESID 31 (K): CB 32.270 32.270 32.297 -0.027 RESID 31 (K): H 8.710 8.710 8.447 0.263 RESID 32 (S): N 115.760 115.760 112.886 2.874 RESID 32 (S): HA 4.380 4.380 4.267 0.113 RESID 32 (S): C 175.120 175.120 175.192 -0.072 RESID 32 (S): CA 61.300 61.300 60.287 1.013 RESID 32 (S): CB 63.220 63.220 63.522 -0.302 RESID 32 (S): H 8.310 8.310 7.848 0.462 RESID 33 (T): N 108.990 108.990 113.623 -4.633 RESID 33 (T): HA 4.490 4.490 4.437 0.053 RESID 33 (T): C 173.390 173.390 174.665 -1.275 RESID 33 (T): CA 60.910 60.910 61.904 -0.994 RESID 33 (T): CB 68.860 68.860 69.995 -1.135 RESID 33 (T): H 7.330 7.330 7.591 -0.261 RESID 34 (N): N 115.250 115.250 118.366 -3.116 RESID 34 (N): HA 4.450 4.450 4.489 -0.039 RESID 34 (N): C 174.490 174.490 175.749 -1.259 RESID 34 (N): CA 54.800 54.800 55.033 -0.234 RESID 34 (N): CB 37.160 37.160 38.535 -1.375 RESID 34 (N): H 7.910 7.910 8.732 -0.822 RESID 35 (S): N 113.160 113.160 113.876 -0.716 RESID 35 (S): HA 4.830 4.830 4.588 0.242 RESID 35 (S): C 173.250 173.250 174.163 -0.913 RESID 35 (S): CA 58.550 58.550 59.114 -0.564 RESID 35 (S): CB 64.910 64.910 64.139 0.771 RESID 35 (S): H 7.800 7.800 7.491 0.309 RESID 36 (K): N 123.770 123.770 121.101 2.669 RESID 36 (K): HA 4.420 4.420 4.632 -0.212 RESID 36 (K): C 175.270 175.270 175.399 -0.129 RESID 36 (K): CA 56.290 56.290 55.432 0.858 RESID 36 (K): CB 33.390 33.390 35.554 -2.164 RESID 36 (K): H 8.390 8.390 8.438 -0.048 RESID 37 (V): N 119.710 119.710 120.926 -1.216 RESID 37 (V): HA 5.010 5.010 4.591 0.419 RESID 37 (V): C 175.120 175.120 174.997 0.123 RESID 37 (V): CA 59.800 59.800 61.364 -1.564 RESID 37 (V): CB 35.260 35.260 34.890 0.370 RESID 37 (V): H 8.130 8.130 8.352 -0.222 RESID 38 (S): N 121.650 121.650 120.294 1.356 RESID 38 (S): HA 4.810 4.810 4.812 -0.002 RESID 38 (S): C 173.290 173.290 173.233 0.057 RESID 38 (S): CA 56.930 56.930 56.612 0.318 RESID 38 (S): CB 64.420 64.420 64.813 -0.393 RESID 38 (S): H 9.060 9.060 9.158 -0.098 RESID 39 (G): N 112.740 112.740 112.653 0.087 RESID 39 (G): CA 43.180 43.180 44.526 -1.346 RESID 39 (G): H 8.430 8.430 8.397 0.033 RESID 40 (P): HA 4.760 4.760 4.489 0.271 RESID 40 (P): C 175.760 175.760 175.851 -0.091 RESID 40 (P): CA 61.350 61.350 63.029 -1.679 RESID 40 (P): CB 34.780 34.780 32.337 2.443 RESID 41 (I): N 125.440 125.440 124.014 1.426 RESID 41 (I): HA 4.750 4.750 4.488 0.262 RESID 41 (I): CA 57.700 57.700 58.778 -1.078 RESID 41 (I): CB 40.570 40.570 38.457 2.113 RESID 41 (I): H 9.560 9.560 8.987 0.573 RESID 42 (P): HA 4.820 4.820 4.522 0.298 RESID 42 (P): C 175.600 175.600 175.850 -0.250 RESID 42 (P): CA 62.720 62.720 62.949 -0.229 RESID 42 (P): CB 31.740 31.740 32.268 -0.528 RESID 43 (L): N 123.010 123.010 124.770 -1.760 RESID 43 (L): HA 4.830 4.830 4.847 -0.017 RESID 43 (L): CA 51.960 51.960 51.725 0.235 RESID 43 (L): CB 42.460 42.460 43.035 -0.575 RESID 43 (L): H 7.230 7.230 8.056 -0.826 RESID 44 (P): HA 4.370 4.370 4.496 -0.126 RESID 44 (P): C 176.620 176.620 176.159 0.461 RESID 44 (P): CA 63.660 63.660 62.725 0.935 RESID 44 (P): CB 31.780 31.780 31.827 -0.047 RESID 45 (T): N 121.280 121.280 117.638 3.642 RESID 45 (T): HA 4.380 4.380 4.503 -0.123 RESID 45 (T): CA 63.240 63.240 61.920 1.320 RESID 45 (T): CB 69.520 69.520 69.821 -0.301 RESID 45 (T): H 8.360 8.360 8.118 0.242 RESID 46 (E): C 176.830 176.830 176.380 0.450 RESID 46 (E): CB 24.950 24.950 31.345 -6.395 RESID 47 (S): N 121.430 121.430 121.731 -0.301 RESID 47 (S): HA 4.910 4.910 4.011 0.899 RESID 47 (S): CA 55.810 55.810 60.733 -4.923 RESID 47 (S): CB 64.100 64.100 62.653 1.447 RESID 47 (S): H 7.820 7.820 9.073 -1.253 RESID 48 (R): HA 3.650 3.650 4.320 -0.670 RESID 48 (R): C 173.650 173.650 173.957 -0.307 RESID 48 (R): CA 58.000 58.000 55.301 2.699 RESID 48 (R): CB 28.170 28.170 32.493 -4.323 RESID 49 (V): N 119.480 119.480 120.089 -0.609 RESID 49 (V): HA 3.530 3.530 4.196 -0.666 RESID 49 (V): C 174.680 174.680 174.265 0.415 RESID 49 (V): CA 62.880 62.880 61.151 1.730 RESID 49 (V): CB 32.030 32.030 33.702 -1.672 RESID 49 (V): H 7.700 7.700 8.240 -0.540 RESID 50 (H): N 128.530 128.530 126.037 2.493 RESID 50 (H): HA 4.720 4.720 4.899 -0.179 RESID 50 (H): C 175.470 175.470 174.052 1.418 RESID 50 (H): CA 55.380 55.380 55.123 0.257 RESID 50 (H): CB 32.950 32.950 32.780 0.170 RESID 50 (H): H 8.350 8.350 8.357 -0.007 RESID 51 (K): N 117.460 117.460 119.951 -2.491 RESID 51 (K): HA 5.770 5.770 5.667 0.103 RESID 51 (K): C 177.900 177.900 175.422 2.478 RESID 51 (K): CA 55.210 55.210 55.067 0.143 RESID 51 (K): CB 39.360 39.360 36.248 3.112 RESID 51 (K): H 8.940 8.940 8.682 0.258 RESID 52 (R): N 120.830 120.830 120.802 0.028 RESID 52 (R): HA 5.240 5.240 5.001 0.239 RESID 52 (R): C 173.860 173.860 174.234 -0.374 RESID 52 (R): CA 53.070 53.070 54.881 -1.811 RESID 52 (R): CB 34.830 34.830 34.335 0.495 RESID 52 (R): H 8.990 8.990 8.871 0.119 RESID 53 (L): N 122.250 122.250 124.284 -2.034 RESID 53 (L): HA 5.440 5.440 5.456 -0.016 RESID 53 (L): C 176.140 176.140 174.665 1.475 RESID 53 (L): CA 53.800 53.800 53.583 0.217 RESID 53 (L): CB 46.410 46.410 46.292 0.118 RESID 53 (L): H 8.880 8.880 9.210 -0.330 RESID 54 (I): N 124.790 124.790 127.255 -2.465 RESID 54 (I): HA 4.420 4.420 4.578 -0.158 RESID 54 (I): C 173.160 173.160 174.603 -1.443 RESID 54 (I): CA 61.420 61.420 60.281 1.139 RESID 54 (I): CB 43.480 43.480 40.138 3.342 RESID 54 (I): H 9.280 9.280 9.083 0.197 RESID 55 (D): N 126.260 126.260 128.236 -1.976 RESID 55 (D): HA 5.800 5.800 5.225 0.575 RESID 55 (D): C 175.300 175.300 175.376 -0.076 RESID 55 (D): CA 53.120 53.120 53.154 -0.034 RESID 55 (D): CB 43.530 43.530 42.867 0.663 RESID 55 (D): H 8.560 8.560 8.579 -0.019 RESID 56 (I): N 122.260 122.260 121.287 0.973 RESID 56 (I): HA 4.620 4.620 4.642 -0.022 RESID 56 (I): C 174.610 174.610 175.322 -0.712 RESID 56 (I): CA 60.160 60.160 60.302 -0.142 RESID 56 (I): CB 38.520 38.520 41.020 -2.501 RESID 56 (I): H 9.100 9.100 8.543 0.558 RESID 57 (I): N 128.860 128.860 127.089 1.771 RESID 57 (I): HA 4.200 4.200 4.356 -0.156 RESID 57 (I): C 174.350 174.350 175.204 -0.854 RESID 57 (I): CA 60.810 60.810 60.197 0.614 RESID 57 (I): CB 39.300 39.300 40.660 -1.360 RESID 57 (I): H 8.480 8.480 9.003 -0.523 RESID 58 (D): N 122.140 122.140 123.283 -1.143 RESID 58 (D): HA 4.450 4.450 4.379 0.071 RESID 58 (D): CA 55.110 55.110 54.377 0.733 RESID 58 (D): CB 39.500 39.500 40.571 -1.071 RESID 58 (D): H 8.760 8.760 8.438 0.322 RESID 59 (P): HA 4.430 4.430 4.464 -0.034 RESID 59 (P): C 176.690 176.690 176.092 0.598 RESID 59 (P): CA 62.260 62.260 63.009 -0.749 RESID 59 (P): CB 31.590 31.590 32.595 -1.005 RESID 60 (S): N 117.890 117.890 118.299 -0.409 RESID 60 (S): HA 4.920 4.920 4.948 -0.028 RESID 60 (S): CA 56.020 56.020 55.685 0.335 RESID 60 (S): CB 64.140 64.140 64.422 -0.282 RESID 60 (S): H 8.050 8.050 7.901 0.149 RESID 61 (P): HA 4.240 4.240 4.425 -0.185 RESID 61 (P): CA 66.000 66.000 64.837 1.163 RESID 61 (P): CB 32.100 32.100 31.973 0.127 RESID 62 (K): HA 4.150 4.150 4.126 0.024 RESID 62 (K): C 179.040 179.040 178.480 0.560 RESID 62 (K): CA 58.690 58.690 59.135 -0.445 RESID 62 (K): CB 32.330 32.330 32.225 0.105 RESID 63 (T): N 118.760 118.760 115.916 2.844 RESID 63 (T): HA 3.880 3.880 4.147 -0.267 RESID 63 (T): C 175.480 175.480 176.244 -0.764 RESID 63 (T): CA 66.680 66.680 66.862 -0.182 RESID 63 (T): CB 68.380 68.380 68.751 -0.372 RESID 63 (T): H 7.940 7.940 7.462 0.478 RESID 64 (I): N 119.800 119.800 122.003 -2.203 RESID 64 (I): HA 3.460 3.460 3.634 -0.174 RESID 64 (I): C 176.830 176.830 177.387 -0.557 RESID 64 (I): CA 65.180 65.180 65.434 -0.254 RESID 64 (I): CB 36.720 36.720 37.607 -0.887 RESID 64 (I): H 7.620 7.620 7.384 0.236 RESID 65 (D): N 118.090 118.090 120.170 -2.080 RESID 65 (D): HA 4.220 4.220 4.276 -0.056 RESID 65 (D): C 177.620 177.620 178.063 -0.443 RESID 65 (D): CA 57.910 57.910 57.194 0.716 RESID 65 (D): CB 42.150 42.150 40.631 1.519 RESID 65 (D): H 7.790 7.790 7.786 0.004 RESID 66 (A): N 118.370 118.370 121.653 -3.283 RESID 66 (A): HA 3.950 3.950 4.084 -0.134 RESID 66 (A): C 181.140 181.140 179.761 1.379 RESID 66 (A): CA 54.970 54.970 54.880 0.090 RESID 66 (A): CB 18.670 18.670 18.447 0.223 RESID 66 (A): H 7.620 7.620 7.561 0.059 RESID 67 (L): N 118.030 118.030 119.592 -1.562 RESID 67 (L): HA 3.950 3.950 4.028 -0.078 RESID 67 (L): C 178.210 178.210 178.279 -0.069 RESID 67 (L): CA 57.420 57.420 57.753 -0.333 RESID 67 (L): CB 42.100 42.100 42.052 0.048 RESID 67 (L): H 8.180 8.180 7.477 0.703 RESID 68 (M): N 114.280 114.280 115.840 -1.560 RESID 68 (M): HA 4.260 4.260 4.177 0.083 RESID 68 (M): C 177.050 177.050 178.462 -1.412 RESID 68 (M): CA 56.990 56.990 58.085 -1.095 RESID 68 (M): CB 32.390 32.390 32.669 -0.279 RESID 68 (M): H 7.770 7.770 7.764 0.006 RESID 69 (R): N 115.480 115.480 117.368 -1.888 RESID 69 (R): HA 4.410 4.410 4.295 0.115 RESID 69 (R): C 176.480 176.480 176.982 -0.502 RESID 69 (R): CA 55.560 55.560 57.705 -2.145 RESID 69 (R): CB 30.970 30.970 31.223 -0.253 RESID 69 (R): H 7.180 7.180 7.524 -0.344 RESID 70 (I): N 119.930 119.930 120.031 -0.101 RESID 70 (I): HA 3.930 3.930 4.133 -0.203 RESID 70 (I): CA 62.270 62.270 60.554 1.716 RESID 70 (I): CB 39.050 39.050 39.360 -0.310 RESID 70 (I): H 7.070 7.070 7.546 -0.476 RESID 71 (N): HA 4.860 4.860 4.931 -0.071 RESID 71 (N): C 174.190 174.190 175.373 -1.183 RESID 71 (N): CA 52.330 52.330 51.778 0.552 RESID 71 (N): CB 39.180 39.180 39.661 -0.481 RESID 72 (L): N 125.700 125.700 122.588 3.112 RESID 72 (L): HA 4.610 4.610 4.494 0.116 RESID 72 (L): CA 52.410 52.410 53.638 -1.228 RESID 72 (L): CB 41.670 41.670 41.037 0.633 RESID 72 (L): H 8.440 8.440 8.255 0.185 RESID 73 (P): HA 4.420 4.420 4.460 -0.040 RESID 73 (P): C 176.110 176.110 176.239 -0.129 RESID 73 (P): CA 62.240 62.240 62.323 -0.083 RESID 73 (P): CB 32.450 32.450 32.448 0.002 RESID 74 (A): N 123.290 123.290 123.138 0.152 RESID 74 (A): HA 4.170 4.170 4.093 0.077 RESID 74 (A): C 178.430 178.430 178.695 -0.265 RESID 74 (A): CA 53.550 53.550 53.051 0.499 RESID 74 (A): CB 18.300 18.300 18.828 -0.529 RESID 74 (A): H 8.160 8.160 8.194 -0.034 RESID 75 (G): N 106.750 106.750 109.464 -2.714 RESID 75 (G): C 174.140 174.140 173.501 0.639 RESID 75 (G): CA 45.020 45.020 45.033 -0.013 RESID 75 (G): H 8.420 8.420 8.492 -0.072 RESID 76 (V): N 120.550 120.550 119.340 1.210 RESID 76 (V): HA 4.660 4.660 4.682 -0.022 RESID 76 (V): C 174.120 174.120 174.188 -0.068 RESID 76 (V): CA 61.070 61.070 60.292 0.778 RESID 76 (V): CB 32.960 32.960 34.438 -1.478 RESID 76 (V): H 7.460 7.460 7.423 0.037 RESID 77 (D): N 128.070 128.070 123.611 4.459 RESID 77 (D): HA 4.970 4.970 4.875 0.095 RESID 77 (D): C 175.020 175.020 174.439 0.581 RESID 77 (D): CA 53.550 53.550 52.270 1.280 RESID 77 (D): CB 43.840 43.840 44.964 -1.124 RESID 77 (D): H 8.950 8.950 8.378 0.572 RESID 78 (V): N 122.000 122.000 121.640 0.360 RESID 78 (V): HA 4.850 4.850 4.919 -0.069 RESID 78 (V): C 174.280 174.280 174.317 -0.037 RESID 78 (V): CA 60.720 60.720 60.142 0.578 RESID 78 (V): CB 34.600 34.600 35.343 -0.743 RESID 78 (V): H 8.460 8.460 8.345 0.115 RESID 79 (E): N 127.380 127.380 128.747 -1.367 RESID 79 (E): CA 54.800 54.800 55.456 -0.656 RESID 79 (E): CB 33.610 33.610 31.530 2.080 RESID 79 (E): H 8.820 8.820 8.141 0.679 N HA C CA CB H RESID 4 (G): 0.225 ----- -0.170 0.408 ----- -0.134 RESID 5 (Q): 0.127 -0.125 0.514 1.475 -0.968 0.138 RESID 6 (K): 0.723 0.028 -0.034 0.636 -0.059 -0.252 RESID 7 (I): -1.572 0.153 -1.069 0.339 -0.362 0.409 RESID 8 (R): 2.269 0.073 -0.654 0.345 -0.746 -0.003 RESID 9 (I): 3.627 0.392 -0.144 -0.071 -1.678 0.773 RESID 10 (K): 0.684 -0.249 -0.471 -0.160 0.061 0.294 RESID 11 (L): -0.462 -0.091 -0.390 0.324 2.676 -0.119 RESID 12 (K): -1.977 0.001 -0.548 0.050 0.203 0.217 RESID 13 (A): -4.017 0.060 -0.031 0.254 3.358 0.554 RESID 14 (Y): -5.218 0.525 0.339 -1.531 -0.292 -0.332 RESID 15 (D): 2.365 0.125 -0.988 -1.203 0.736 -0.743 RESID 16 (H): 2.133 -0.377 -0.443 0.499 -0.599 -0.355 RESID 17 (E): 1.763 0.243 1.518 0.810 0.143 0.255 RESID 18 (L): 1.195 0.000 2.254 -0.605 0.537 -0.271 RESID 19 (L): 1.871 -0.080 -1.146 -0.363 0.998 0.416 RESID 20 (D): 1.143 0.147 0.955 0.295 -0.259 0.271 RESID 21 (E): 1.768 -0.036 0.352 -0.018 0.448 0.546 RESID 22 (S): 0.430 -0.146 -1.503 1.294 -0.075 -0.388 RESID 23 (A): -0.615 -0.363 -0.633 0.066 -0.393 0.116 RESID 24 (K): -2.293 -0.120 -0.058 0.062 -0.087 -0.467 RESID 25 (K): 0.479 -0.036 -0.569 -0.532 -0.349 -0.107 RESID 26 (I): -1.992 -0.247 ----- -0.099 -1.194 -0.280 RESID 27 (V): -1.983 -0.080 -0.380 0.073 -0.017 -0.621 RESID 28 (E): -1.305 -0.031 0.661 -0.102 -0.176 -0.019 RESID 29 (V): 0.975 -0.009 1.518 0.610 -0.266 0.453 RESID 30 (A): 0.772 -0.117 0.252 0.108 -0.529 -0.136 RESID 31 (K): 0.388 0.136 1.807 0.767 -0.027 0.263 RESID 32 (S): 2.874 0.113 -0.072 1.013 -0.302 0.462 RESID 33 (T): -4.633 0.053 -1.275 -0.994 -1.135 -0.261 RESID 34 (N): -3.116 -0.039 -1.259 -0.234 -1.375 -0.822 RESID 35 (S): -0.716 0.242 -0.913 -0.564 0.771 0.309 RESID 36 (K): 2.669 -0.212 -0.129 0.858 -2.164 -0.048 RESID 37 (V): -1.216 0.419 0.123 -1.564 0.370 -0.222 RESID 38 (S): 1.356 -0.002 0.057 0.318 -0.393 -0.098 RESID 39 (G): 0.087 ----- ----- -1.346 ----- 0.033 RESID 40 (P): ----- 0.271 -0.091 -1.679 2.443 ----- RESID 41 (I): 1.426 0.262 ----- -1.078 2.113 0.573 RESID 42 (P): ----- 0.298 -0.250 -0.229 -0.528 ----- RESID 43 (L): -1.760 -0.017 ----- 0.235 -0.575 -0.826 RESID 44 (P): ----- -0.126 0.461 0.935 -0.047 ----- RESID 45 (T): 3.642 -0.123 ----- 1.320 -0.301 0.242 RESID 46 (E): ----- ----- 0.450 ----- -6.395 ----- RESID 47 (S): -0.301 0.899 ----- -4.923 1.447 -1.253 RESID 48 (R): ----- -0.670 -0.307 2.699 -4.323 ----- RESID 49 (V): -0.609 -0.666 0.415 1.730 -1.672 -0.540 RESID 50 (H): 2.493 -0.179 1.418 0.257 0.170 -0.007 RESID 51 (K): -2.491 0.103 2.478 0.143 3.112 0.258 RESID 52 (R): 0.028 0.239 -0.374 -1.811 0.495 0.119 RESID 53 (L): -2.034 -0.016 1.475 0.217 0.118 -0.330 RESID 54 (I): -2.465 -0.158 -1.443 1.139 3.342 0.197 RESID 55 (D): -1.976 0.575 -0.076 -0.034 0.663 -0.019 RESID 56 (I): 0.973 -0.022 -0.712 -0.142 -2.501 0.558 RESID 57 (I): 1.771 -0.156 -0.854 0.614 -1.360 -0.523 RESID 58 (D): -1.143 0.071 ----- 0.733 -1.071 0.322 RESID 59 (P): ----- -0.034 0.598 -0.749 -1.005 ----- RESID 60 (S): -0.409 -0.028 ----- 0.335 -0.282 0.149 RESID 61 (P): ----- -0.185 ----- 1.163 0.127 ----- RESID 62 (K): ----- 0.024 0.560 -0.445 0.105 ----- RESID 63 (T): 2.844 -0.267 -0.764 -0.182 -0.372 0.478 RESID 64 (I): -2.203 -0.174 -0.557 -0.254 -0.887 0.236 RESID 65 (D): -2.080 -0.056 -0.443 0.716 1.519 0.004 RESID 66 (A): -3.283 -0.134 1.379 0.090 0.223 0.059 RESID 67 (L): -1.562 -0.078 -0.069 -0.333 0.048 0.703 RESID 68 (M): -1.560 0.083 -1.412 -1.095 -0.279 0.006 RESID 69 (R): -1.888 0.115 -0.502 -2.145 -0.253 -0.344 RESID 70 (I): -0.101 -0.203 ----- 1.716 -0.310 -0.476 RESID 71 (N): ----- -0.071 -1.183 0.552 -0.481 ----- RESID 72 (L): 3.112 0.116 ----- -1.228 0.633 0.185 RESID 73 (P): ----- -0.040 -0.129 -0.083 0.002 ----- RESID 74 (A): 0.152 0.077 -0.265 0.499 -0.529 -0.034 RESID 75 (G): -2.714 ----- 0.639 -0.013 ----- -0.072 RESID 76 (V): 1.210 -0.022 -0.068 0.778 -1.478 0.037 RESID 77 (D): 4.459 0.095 0.581 1.280 -1.124 0.572 RESID 78 (V): 0.360 -0.069 -0.037 0.578 -0.743 0.115 RESID 79 (E): -1.367 ----- ----- -0.656 2.080 0.679 DATA CS_STAT_INFO N RMS: 2.087 ppm Count: 66 Average Difference: 0.131 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 79 Average Difference: -0.019 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 65 Average Difference: 0.023 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 76 Average Difference: -0.038 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 73 Average Difference: 0.151 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 66 Average Difference: -0.014 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.600 -0.200 RESID 3 (G): CA 45.570 45.570 44.147 1.423 RESID 4 (G): N 109.110 109.110 106.316 2.794 RESID 4 (G): C 174.070 174.070 174.344 -0.274 RESID 4 (G): CA 45.410 45.410 44.994 0.416 RESID 4 (G): H 8.380 8.380 8.446 -0.066 RESID 5 (Q): N 119.810 119.810 119.923 -0.113 RESID 5 (Q): HA 4.470 4.470 4.681 -0.211 RESID 5 (Q): C 174.980 174.980 174.253 0.727 RESID 5 (Q): CA 56.300 56.300 54.612 1.688 RESID 5 (Q): CB 30.080 30.080 31.589 -1.509 RESID 5 (Q): H 8.280 8.280 8.276 0.004 RESID 6 (K): N 120.240 120.240 118.870 1.370 RESID 6 (K): HA 5.080 5.080 5.070 0.010 RESID 6 (K): C 175.110 175.110 175.146 -0.036 RESID 6 (K): CA 55.330 55.330 54.801 0.529 RESID 6 (K): CB 35.450 35.450 35.431 0.019 RESID 6 (K): H 8.080 8.080 8.311 -0.231 RESID 7 (I): N 120.690 120.690 122.577 -1.887 RESID 7 (I): HA 4.540 4.540 4.394 0.146 RESID 7 (I): C 173.880 173.880 175.020 -1.140 RESID 7 (I): CA 60.520 60.520 60.221 0.299 RESID 7 (I): CB 40.830 40.830 40.920 -0.090 RESID 7 (I): H 8.770 8.770 8.507 0.263 RESID 8 (R): N 127.060 127.060 124.728 2.332 RESID 8 (R): HA 5.330 5.330 5.442 -0.112 RESID 8 (R): C 174.690 174.690 175.367 -0.677 RESID 8 (R): CA 55.070 55.070 54.580 0.490 RESID 8 (R): CB 32.370 32.370 33.474 -1.104 RESID 8 (R): H 8.480 8.480 8.486 -0.006 RESID 9 (I): N 127.670 127.670 124.037 3.633 RESID 9 (I): HA 4.800 4.800 4.416 0.384 RESID 9 (I): C 174.380 174.380 174.876 -0.496 RESID 9 (I): CA 60.240 60.240 60.125 0.115 RESID 9 (I): CB 39.860 39.860 41.326 -1.466 RESID 9 (I): H 9.540 9.540 8.780 0.760 RESID 10 (K): N 127.240 127.240 126.641 0.599 RESID 10 (K): HA 5.220 5.220 5.247 -0.027 RESID 10 (K): C 175.130 175.130 175.588 -0.458 RESID 10 (K): CA 54.760 54.760 55.106 -0.346 RESID 10 (K): CB 34.940 34.940 34.773 0.167 RESID 10 (K): H 9.050 9.050 8.403 0.647 RESID 11 (L): N 124.480 124.480 124.808 -0.328 RESID 11 (L): HA 5.450 5.450 5.528 -0.078 RESID 11 (L): C 176.000 176.000 176.413 -0.413 RESID 11 (L): CA 53.320 53.320 52.963 0.357 RESID 11 (L): CB 46.960 46.960 44.200 2.760 RESID 11 (L): H 8.790 8.790 9.058 -0.268 RESID 12 (K): N 119.690 119.690 121.793 -2.103 RESID 12 (K): HA 5.570 5.570 5.180 0.390 RESID 12 (K): C 174.610 174.610 174.931 -0.321 RESID 12 (K): CA 54.600 54.600 54.947 -0.347 RESID 12 (K): CB 36.480 36.480 35.766 0.714 RESID 12 (K): H 8.550 8.550 8.262 0.288 RESID 13 (A): N 120.780 120.780 125.569 -4.789 RESID 13 (A): HA 4.720 4.720 4.608 0.112 RESID 13 (A): C 176.120 176.120 176.266 -0.146 RESID 13 (A): CA 52.230 52.230 51.798 0.432 RESID 13 (A): CB 24.780 24.780 21.525 3.255 RESID 13 (A): H 8.740 8.740 8.110 0.630 RESID 14 (Y): N 117.810 117.810 120.613 -2.803 RESID 14 (Y): HA 4.920 4.920 4.450 0.470 RESID 14 (Y): C 175.960 175.960 176.596 -0.636 RESID 14 (Y): CA 59.790 59.790 60.987 -1.197 RESID 14 (Y): CB 38.840 38.840 38.804 0.036 RESID 14 (Y): H 8.670 8.670 8.840 -0.170 RESID 15 (D): N 118.650 118.650 117.878 0.772 RESID 15 (D): HA 4.890 4.890 4.904 -0.014 RESID 15 (D): C 175.980 175.980 176.533 -0.553 RESID 15 (D): CA 52.830 52.830 53.829 -0.999 RESID 15 (D): CB 42.420 42.420 41.493 0.927 RESID 15 (D): H 7.390 7.390 8.161 -0.771 RESID 16 (H): N 124.080 124.080 123.416 0.664 RESID 16 (H): HA 3.830 3.830 4.246 -0.416 RESID 16 (H): C 176.000 176.000 176.100 -0.100 RESID 16 (H): CA 59.190 59.190 59.236 -0.046 RESID 16 (H): CB 29.030 29.030 29.078 -0.048 RESID 16 (H): H 8.190 8.190 8.546 -0.356 RESID 17 (E): N 121.830 121.830 119.204 2.626 RESID 17 (E): HA 4.040 4.040 3.941 0.099 RESID 17 (E): C 179.540 179.540 178.740 0.800 RESID 17 (E): CA 59.520 59.520 59.110 0.410 RESID 17 (E): CB 29.020 29.020 28.338 0.682 RESID 17 (E): H 7.740 7.740 8.061 -0.321 RESID 18 (L): N 121.120 121.120 119.129 1.991 RESID 18 (L): HA 4.030 4.030 4.125 -0.096 RESID 18 (L): C 180.600 180.600 179.364 1.236 RESID 18 (L): CA 57.050 57.050 57.339 -0.289 RESID 18 (L): CB 42.390 42.390 41.684 0.706 RESID 18 (L): H 7.510 7.510 7.912 -0.402 RESID 19 (L): N 121.190 121.190 119.318 1.872 RESID 19 (L): HA 3.750 3.750 3.924 -0.174 RESID 19 (L): C 177.580 177.580 178.737 -1.157 RESID 19 (L): CA 57.950 57.950 58.031 -0.081 RESID 19 (L): CB 42.100 42.100 41.218 0.882 RESID 19 (L): H 7.780 7.780 7.280 0.500 RESID 20 (D): N 119.750 119.750 119.652 0.098 RESID 20 (D): HA 4.490 4.490 4.318 0.172 RESID 20 (D): C 179.450 179.450 178.443 1.007 RESID 20 (D): CA 58.070 58.070 57.824 0.246 RESID 20 (D): CB 40.130 40.130 40.624 -0.494 RESID 20 (D): H 8.150 8.150 8.077 0.073 RESID 21 (E): N 120.710 120.710 119.585 1.125 RESID 21 (E): HA 4.080 4.080 4.039 0.041 RESID 21 (E): C 179.370 179.370 178.777 0.593 RESID 21 (E): CA 59.210 59.210 59.492 -0.282 RESID 21 (E): CB 29.650 29.650 29.808 -0.158 RESID 21 (E): H 8.050 8.050 7.782 0.268 RESID 22 (S): N 116.150 116.150 115.596 0.554 RESID 22 (S): HA 4.090 4.090 4.129 -0.039 RESID 22 (S): C 175.000 175.000 176.456 -1.456 RESID 22 (S): CA 62.900 62.900 61.699 1.201 RESID 22 (S): CB 62.900 62.900 62.998 -0.098 RESID 22 (S): H 7.950 7.950 7.899 0.051 RESID 23 (A): N 123.240 123.240 123.960 -0.720 RESID 23 (A): HA 3.760 3.760 4.079 -0.319 RESID 23 (A): C 178.540 178.540 179.129 -0.589 RESID 23 (A): CA 55.190 55.190 55.320 -0.130 RESID 23 (A): CB 17.870 17.870 18.200 -0.330 RESID 23 (A): H 8.560 8.560 8.511 0.049 RESID 24 (K): N 116.780 116.780 119.027 -2.247 RESID 24 (K): HA 3.840 3.840 3.889 -0.049 RESID 24 (K): C 178.720 178.720 178.702 0.018 RESID 24 (K): CA 59.940 59.940 59.831 0.109 RESID 24 (K): CB 32.250 32.250 32.284 -0.034 RESID 24 (K): H 7.750 7.750 8.154 -0.404 RESID 25 (K): N 118.950 118.950 119.185 -0.235 RESID 25 (K): HA 4.040 4.040 4.008 0.032 RESID 25 (K): C 178.720 178.720 179.297 -0.577 RESID 25 (K): CA 59.000 59.000 59.612 -0.612 RESID 25 (K): CB 32.120 32.120 32.338 -0.218 RESID 25 (K): H 7.580 7.580 7.731 -0.151 RESID 26 (I): N 118.310 118.310 120.171 -1.861 RESID 26 (I): HA 3.470 3.470 3.827 -0.357 RESID 26 (I): CA 65.060 65.060 63.540 1.520 RESID 26 (I): CB 36.720 36.720 36.544 0.176 RESID 26 (I): H 7.610 7.610 7.686 -0.076 RESID 27 (V): N 118.900 118.900 121.250 -2.350 RESID 27 (V): HA 3.390 3.390 3.538 -0.148 RESID 27 (V): C 177.550 177.550 178.479 -0.929 RESID 27 (V): CA 67.630 67.630 67.098 0.532 RESID 27 (V): CB 31.420 31.420 30.893 0.527 RESID 27 (V): H 7.950 7.950 8.870 -0.920 RESID 28 (E): N 118.800 118.800 120.048 -1.248 RESID 28 (E): HA 3.980 3.980 4.070 -0.090 RESID 28 (E): C 180.130 180.130 179.621 0.509 RESID 28 (E): CA 59.740 59.740 59.489 0.251 RESID 28 (E): CB 29.380 29.380 29.301 0.079 RESID 28 (E): H 8.180 8.180 8.489 -0.309 RESID 29 (V): N 120.730 120.730 119.960 0.770 RESID 29 (V): HA 3.710 3.710 3.663 0.047 RESID 29 (V): C 179.240 179.240 178.243 0.997 RESID 29 (V): CA 66.290 66.290 66.103 0.187 RESID 29 (V): CB 31.420 31.420 31.654 -0.234 RESID 29 (V): H 8.120 8.120 8.319 -0.199 RESID 30 (A): N 123.770 123.770 121.885 1.885 RESID 30 (A): HA 3.880 3.880 3.994 -0.114 RESID 30 (A): C 179.630 179.630 179.357 0.273 RESID 30 (A): CA 55.560 55.560 55.250 0.310 RESID 30 (A): CB 18.000 18.000 18.415 -0.415 RESID 30 (A): H 8.310 8.310 8.477 -0.167 RESID 31 (K): N 118.260 118.260 118.476 -0.216 RESID 31 (K): HA 4.200 4.200 3.985 0.215 RESID 31 (K): C 180.710 180.710 177.972 2.738 RESID 31 (K): CA 59.910 59.910 59.011 0.899 RESID 31 (K): CB 32.270 32.270 32.533 -0.263 RESID 31 (K): H 8.710 8.710 8.523 0.187 RESID 32 (S): N 115.760 115.760 110.827 4.933 RESID 32 (S): HA 4.380 4.380 4.263 0.117 RESID 32 (S): C 175.120 175.120 175.357 -0.237 RESID 32 (S): CA 61.300 61.300 59.996 1.304 RESID 32 (S): CB 63.220 63.220 63.479 -0.259 RESID 32 (S): H 8.310 8.310 7.768 0.542 RESID 33 (T): N 108.990 108.990 112.845 -3.855 RESID 33 (T): HA 4.490 4.490 4.420 0.070 RESID 33 (T): C 173.390 173.390 174.811 -1.421 RESID 33 (T): CA 60.910 60.910 60.727 0.183 RESID 33 (T): CB 68.860 68.860 70.504 -1.644 RESID 33 (T): H 7.330 7.330 7.582 -0.252 RESID 34 (N): N 115.250 115.250 118.165 -2.915 RESID 34 (N): HA 4.450 4.450 4.592 -0.142 RESID 34 (N): C 174.490 174.490 175.969 -1.479 RESID 34 (N): CA 54.800 54.800 54.578 0.222 RESID 34 (N): CB 37.160 37.160 38.286 -1.126 RESID 34 (N): H 7.910 7.910 8.720 -0.810 RESID 35 (S): N 113.160 113.160 115.481 -2.321 RESID 35 (S): HA 4.830 4.830 4.505 0.325 RESID 35 (S): C 173.250 173.250 173.470 -0.220 RESID 35 (S): CA 58.550 58.550 58.843 -0.293 RESID 35 (S): CB 64.910 64.910 64.665 0.245 RESID 35 (S): H 7.800 7.800 7.910 -0.110 RESID 36 (K): N 123.770 123.770 121.473 2.297 RESID 36 (K): HA 4.420 4.420 4.635 -0.215 RESID 36 (K): C 175.270 175.270 175.036 0.234 RESID 36 (K): CA 56.290 56.290 55.442 0.848 RESID 36 (K): CB 33.390 33.390 35.587 -2.197 RESID 36 (K): H 8.390 8.390 8.220 0.170 RESID 37 (V): N 119.710 119.710 121.918 -2.208 RESID 37 (V): HA 5.010 5.010 4.820 0.190 RESID 37 (V): C 175.120 175.120 175.157 -0.037 RESID 37 (V): CA 59.800 59.800 61.163 -1.363 RESID 37 (V): CB 35.260 35.260 34.667 0.593 RESID 37 (V): H 8.130 8.130 8.431 -0.301 RESID 38 (S): N 121.650 121.650 120.633 1.017 RESID 38 (S): HA 4.810 4.810 4.836 -0.026 RESID 38 (S): C 173.290 173.290 173.189 0.101 RESID 38 (S): CA 56.930 56.930 56.613 0.317 RESID 38 (S): CB 64.420 64.420 64.587 -0.167 RESID 38 (S): H 9.060 9.060 9.095 -0.035 RESID 39 (G): N 112.740 112.740 112.528 0.212 RESID 39 (G): CA 43.180 43.180 44.683 -1.503 RESID 39 (G): H 8.430 8.430 8.215 0.215 RESID 40 (P): HA 4.760 4.760 4.464 0.296 RESID 40 (P): C 175.760 175.760 175.908 -0.148 RESID 40 (P): CA 61.350 61.350 62.840 -1.490 RESID 40 (P): CB 34.780 34.780 32.510 2.270 RESID 41 (I): N 125.440 125.440 124.284 1.156 RESID 41 (I): HA 4.750 4.750 4.526 0.224 RESID 41 (I): CA 57.700 57.700 58.591 -0.891 RESID 41 (I): CB 40.570 40.570 38.479 2.091 RESID 41 (I): H 9.560 9.560 8.993 0.567 RESID 42 (P): HA 4.820 4.820 4.533 0.287 RESID 42 (P): C 175.600 175.600 175.780 -0.180 RESID 42 (P): CA 62.720 62.720 63.033 -0.313 RESID 42 (P): CB 31.740 31.740 32.245 -0.505 RESID 43 (L): N 123.010 123.010 124.147 -1.137 RESID 43 (L): HA 4.830 4.830 4.867 -0.037 RESID 43 (L): CA 51.960 51.960 51.625 0.335 RESID 43 (L): CB 42.460 42.460 43.746 -1.286 RESID 43 (L): H 7.230 7.230 8.049 -0.819 RESID 44 (P): HA 4.370 4.370 4.584 -0.214 RESID 44 (P): C 176.620 176.620 175.410 1.210 RESID 44 (P): CA 63.660 63.660 62.526 1.134 RESID 44 (P): CB 31.780 31.780 32.023 -0.243 RESID 45 (T): N 121.280 121.280 112.578 8.702 RESID 45 (T): HA 4.380 4.380 4.642 -0.262 RESID 45 (T): CA 63.240 63.240 60.191 3.049 RESID 45 (T): CB 69.520 69.520 71.597 -2.077 RESID 45 (T): H 8.360 8.360 8.174 0.186 RESID 46 (E): C 176.830 176.830 175.775 1.055 RESID 46 (E): CB 24.950 24.950 32.798 -7.848 RESID 47 (S): N 121.430 121.430 117.860 3.570 RESID 47 (S): HA 4.910 4.910 4.091 0.819 RESID 47 (S): CA 55.810 55.810 59.346 -3.536 RESID 47 (S): CB 64.100 64.100 62.876 1.224 RESID 47 (S): H 7.820 7.820 8.773 -0.953 RESID 48 (R): HA 3.650 3.650 3.943 -0.293 RESID 48 (R): C 173.650 173.650 174.058 -0.408 RESID 48 (R): CA 58.000 58.000 57.037 0.963 RESID 48 (R): CB 28.170 28.170 29.021 -0.851 RESID 49 (V): N 119.480 119.480 116.881 2.599 RESID 49 (V): HA 3.530 3.530 4.219 -0.689 RESID 49 (V): C 174.680 174.680 174.636 0.044 RESID 49 (V): CA 62.880 62.880 60.905 1.975 RESID 49 (V): CB 32.030 32.030 35.379 -3.349 RESID 49 (V): H 7.700 7.700 7.719 -0.019 RESID 50 (H): N 128.530 128.530 126.245 2.285 RESID 50 (H): HA 4.720 4.720 4.898 -0.178 RESID 50 (H): C 175.470 175.470 174.080 1.390 RESID 50 (H): CA 55.380 55.380 55.438 -0.058 RESID 50 (H): CB 32.950 32.950 32.287 0.663 RESID 50 (H): H 8.350 8.350 8.680 -0.330 RESID 51 (K): N 117.460 117.460 120.382 -2.922 RESID 51 (K): HA 5.770 5.770 5.524 0.246 RESID 51 (K): C 177.900 177.900 175.232 2.668 RESID 51 (K): CA 55.210 55.210 55.114 0.096 RESID 51 (K): CB 39.360 39.360 36.347 3.013 RESID 51 (K): H 8.940 8.940 8.739 0.201 RESID 52 (R): N 120.830 120.830 120.790 0.040 RESID 52 (R): HA 5.240 5.240 5.190 0.050 RESID 52 (R): C 173.860 173.860 174.125 -0.265 RESID 52 (R): CA 53.070 53.070 54.808 -1.738 RESID 52 (R): CB 34.830 34.830 34.449 0.381 RESID 52 (R): H 8.990 8.990 8.586 0.404 RESID 53 (L): N 122.250 122.250 124.271 -2.021 RESID 53 (L): HA 5.440 5.440 5.579 -0.139 RESID 53 (L): C 176.140 176.140 174.772 1.368 RESID 53 (L): CA 53.800 53.800 53.304 0.496 RESID 53 (L): CB 46.410 46.410 46.357 0.053 RESID 53 (L): H 8.880 8.880 9.179 -0.299 RESID 54 (I): N 124.790 124.790 126.579 -1.789 RESID 54 (I): HA 4.420 4.420 4.585 -0.165 RESID 54 (I): C 173.160 173.160 174.675 -1.515 RESID 54 (I): CA 61.420 61.420 60.220 1.200 RESID 54 (I): CB 43.480 43.480 40.330 3.150 RESID 54 (I): H 9.280 9.280 9.090 0.190 RESID 55 (D): N 126.260 126.260 127.922 -1.662 RESID 55 (D): HA 5.800 5.800 5.157 0.643 RESID 55 (D): C 175.300 175.300 175.425 -0.125 RESID 55 (D): CA 53.120 53.120 53.316 -0.196 RESID 55 (D): CB 43.530 43.530 42.676 0.854 RESID 55 (D): H 8.560 8.560 8.906 -0.346 RESID 56 (I): N 122.260 122.260 121.990 0.270 RESID 56 (I): HA 4.620 4.620 4.644 -0.024 RESID 56 (I): C 174.610 174.610 175.299 -0.689 RESID 56 (I): CA 60.160 60.160 60.346 -0.187 RESID 56 (I): CB 38.520 38.520 40.746 -2.226 RESID 56 (I): H 9.100 9.100 8.847 0.253 RESID 57 (I): N 128.860 128.860 127.152 1.708 RESID 57 (I): HA 4.200 4.200 4.409 -0.209 RESID 57 (I): C 174.350 174.350 175.146 -0.796 RESID 57 (I): CA 60.810 60.810 60.041 0.769 RESID 57 (I): CB 39.300 39.300 41.063 -1.763 RESID 57 (I): H 8.480 8.480 9.321 -0.841 RESID 58 (D): N 122.140 122.140 123.302 -1.162 RESID 58 (D): HA 4.450 4.450 4.389 0.061 RESID 58 (D): CA 55.110 55.110 54.239 0.871 RESID 58 (D): CB 39.500 39.500 40.534 -1.034 RESID 58 (D): H 8.760 8.760 8.503 0.257 RESID 59 (P): HA 4.430 4.430 4.381 0.049 RESID 59 (P): C 176.690 176.690 176.254 0.436 RESID 59 (P): CA 62.260 62.260 62.987 -0.727 RESID 59 (P): CB 31.590 31.590 32.415 -0.825 RESID 60 (S): N 117.890 117.890 116.382 1.508 RESID 60 (S): HA 4.920 4.920 4.789 0.131 RESID 60 (S): CA 56.020 56.020 55.567 0.453 RESID 60 (S): CB 64.140 64.140 65.502 -1.362 RESID 60 (S): H 8.050 8.050 7.768 0.282 RESID 61 (P): HA 4.240 4.240 4.365 -0.125 RESID 61 (P): CA 66.000 66.000 64.953 1.047 RESID 61 (P): CB 32.100 32.100 31.997 0.103 RESID 62 (K): HA 4.150 4.150 4.156 -0.006 RESID 62 (K): C 179.040 179.040 178.875 0.165 RESID 62 (K): CA 58.690 58.690 59.544 -0.854 RESID 62 (K): CB 32.330 32.330 31.889 0.441 RESID 63 (T): N 118.760 118.760 115.697 3.063 RESID 63 (T): HA 3.880 3.880 4.060 -0.180 RESID 63 (T): C 175.480 175.480 176.069 -0.589 RESID 63 (T): CA 66.680 66.680 67.319 -0.639 RESID 63 (T): CB 68.380 68.380 68.651 -0.271 RESID 63 (T): H 7.940 7.940 7.475 0.465 RESID 64 (I): N 119.800 119.800 121.846 -2.046 RESID 64 (I): HA 3.460 3.460 3.641 -0.181 RESID 64 (I): C 176.830 176.830 177.438 -0.608 RESID 64 (I): CA 65.180 65.180 65.080 0.100 RESID 64 (I): CB 36.720 36.720 37.510 -0.789 RESID 64 (I): H 7.620 7.620 7.263 0.357 RESID 65 (D): N 118.090 118.090 119.950 -1.860 RESID 65 (D): HA 4.220 4.220 4.303 -0.083 RESID 65 (D): C 177.620 177.620 178.554 -0.934 RESID 65 (D): CA 57.910 57.910 57.375 0.535 RESID 65 (D): CB 42.150 42.150 40.020 2.130 RESID 65 (D): H 7.790 7.790 7.827 -0.037 RESID 66 (A): N 118.370 118.370 122.071 -3.701 RESID 66 (A): HA 3.950 3.950 4.108 -0.158 RESID 66 (A): C 181.140 181.140 179.705 1.435 RESID 66 (A): CA 54.970 54.970 54.877 0.093 RESID 66 (A): CB 18.670 18.670 18.540 0.130 RESID 66 (A): H 7.620 7.620 7.566 0.054 RESID 67 (L): N 118.030 118.030 119.618 -1.588 RESID 67 (L): HA 3.950 3.950 3.987 -0.037 RESID 67 (L): C 178.210 178.210 178.380 -0.170 RESID 67 (L): CA 57.420 57.420 57.792 -0.372 RESID 67 (L): CB 42.100 42.100 41.969 0.131 RESID 67 (L): H 8.180 8.180 7.693 0.487 RESID 68 (M): N 114.280 114.280 115.819 -1.539 RESID 68 (M): HA 4.260 4.260 4.145 0.115 RESID 68 (M): C 177.050 177.050 178.524 -1.474 RESID 68 (M): CA 56.990 56.990 58.131 -1.141 RESID 68 (M): CB 32.390 32.390 32.621 -0.231 RESID 68 (M): H 7.770 7.770 7.741 0.029 RESID 69 (R): N 115.480 115.480 117.381 -1.901 RESID 69 (R): HA 4.410 4.410 4.228 0.182 RESID 69 (R): C 176.480 176.480 177.074 -0.594 RESID 69 (R): CA 55.560 55.560 57.982 -2.422 RESID 69 (R): CB 30.970 30.970 30.991 -0.021 RESID 69 (R): H 7.180 7.180 7.474 -0.294 RESID 70 (I): N 119.930 119.930 119.840 0.090 RESID 70 (I): HA 3.930 3.930 4.132 -0.202 RESID 70 (I): CA 62.270 62.270 60.609 1.661 RESID 70 (I): CB 39.050 39.050 39.209 -0.159 RESID 70 (I): H 7.070 7.070 7.441 -0.371 RESID 71 (N): HA 4.860 4.860 4.938 -0.078 RESID 71 (N): C 174.190 174.190 175.338 -1.148 RESID 71 (N): CA 52.330 52.330 51.715 0.615 RESID 71 (N): CB 39.180 39.180 39.763 -0.583 RESID 72 (L): N 125.700 125.700 121.723 3.977 RESID 72 (L): HA 4.610 4.610 4.486 0.124 RESID 72 (L): CA 52.410 52.410 53.658 -1.248 RESID 72 (L): CB 41.670 41.670 40.984 0.686 RESID 72 (L): H 8.440 8.440 8.281 0.159 RESID 73 (P): HA 4.420 4.420 4.442 -0.022 RESID 73 (P): C 176.110 176.110 176.269 -0.159 RESID 73 (P): CA 62.240 62.240 62.369 -0.129 RESID 73 (P): CB 32.450 32.450 32.434 0.016 RESID 74 (A): N 123.290 123.290 123.405 -0.115 RESID 74 (A): HA 4.170 4.170 4.096 0.074 RESID 74 (A): C 178.430 178.430 178.754 -0.324 RESID 74 (A): CA 53.550 53.550 53.103 0.447 RESID 74 (A): CB 18.300 18.300 18.761 -0.461 RESID 74 (A): H 8.160 8.160 8.211 -0.051 RESID 75 (G): N 106.750 106.750 108.687 -1.937 RESID 75 (G): C 174.140 174.140 173.186 0.954 RESID 75 (G): CA 45.020 45.020 45.339 -0.319 RESID 75 (G): H 8.420 8.420 8.539 -0.119 RESID 76 (V): N 120.550 120.550 118.399 2.151 RESID 76 (V): HA 4.660 4.660 4.803 -0.143 RESID 76 (V): C 174.120 174.120 174.525 -0.405 RESID 76 (V): CA 61.070 61.070 60.750 0.320 RESID 76 (V): CB 32.960 32.960 34.969 -2.009 RESID 76 (V): H 7.460 7.460 7.334 0.126 RESID 77 (D): N 128.070 128.070 125.035 3.035 RESID 77 (D): HA 4.970 4.970 4.913 0.057 RESID 77 (D): C 175.020 175.020 174.606 0.414 RESID 77 (D): CA 53.550 53.550 52.691 0.859 RESID 77 (D): CB 43.840 43.840 44.402 -0.562 RESID 77 (D): H 8.950 8.950 8.442 0.508 RESID 78 (V): N 122.000 122.000 121.480 0.520 RESID 78 (V): HA 4.850 4.850 4.776 0.074 RESID 78 (V): C 174.280 174.280 174.639 -0.359 RESID 78 (V): CA 60.720 60.720 60.639 0.081 RESID 78 (V): CB 34.600 34.600 34.885 -0.285 RESID 78 (V): H 8.460 8.460 8.414 0.046 RESID 79 (E): N 127.380 127.380 127.076 0.304 RESID 79 (E): CA 54.800 54.800 55.159 -0.359 RESID 79 (E): CB 33.610 33.610 32.105 1.505 RESID 79 (E): H 8.820 8.820 8.412 0.408 N HA C CA CB H RESID 4 (G): 2.794 ----- -0.274 0.416 ----- -0.066 RESID 5 (Q): -0.113 -0.211 0.727 1.688 -1.509 0.004 RESID 6 (K): 1.370 0.010 -0.036 0.529 0.019 -0.231 RESID 7 (I): -1.887 0.146 -1.140 0.299 -0.090 0.263 RESID 8 (R): 2.332 -0.112 -0.677 0.490 -1.104 -0.006 RESID 9 (I): 3.633 0.384 -0.496 0.115 -1.466 0.760 RESID 10 (K): 0.599 -0.027 -0.458 -0.346 0.167 0.647 RESID 11 (L): -0.328 -0.078 -0.413 0.357 2.760 -0.268 RESID 12 (K): -2.103 0.390 -0.321 -0.347 0.714 0.288 RESID 13 (A): -4.789 0.112 -0.146 0.432 3.255 0.630 RESID 14 (Y): -2.803 0.470 -0.636 -1.197 0.036 -0.170 RESID 15 (D): 0.772 -0.014 -0.553 -0.999 0.927 -0.771 RESID 16 (H): 0.664 -0.416 -0.100 -0.046 -0.048 -0.356 RESID 17 (E): 2.626 0.099 0.800 0.410 0.682 -0.321 RESID 18 (L): 1.991 -0.096 1.236 -0.289 0.706 -0.402 RESID 19 (L): 1.872 -0.174 -1.157 -0.081 0.882 0.500 RESID 20 (D): 0.098 0.172 1.007 0.246 -0.494 0.073 RESID 21 (E): 1.125 0.041 0.593 -0.282 -0.158 0.268 RESID 22 (S): 0.554 -0.039 -1.456 1.201 -0.098 0.051 RESID 23 (A): -0.720 -0.319 -0.589 -0.130 -0.330 0.049 RESID 24 (K): -2.247 -0.049 0.018 0.109 -0.034 -0.404 RESID 25 (K): -0.235 0.032 -0.577 -0.612 -0.218 -0.151 RESID 26 (I): -1.861 -0.357 ----- 1.520 0.176 -0.076 RESID 27 (V): -2.350 -0.148 -0.929 0.532 0.527 -0.920 RESID 28 (E): -1.248 -0.090 0.509 0.251 0.079 -0.309 RESID 29 (V): 0.770 0.047 0.997 0.187 -0.234 -0.199 RESID 30 (A): 1.885 -0.114 0.273 0.310 -0.415 -0.167 RESID 31 (K): -0.216 0.215 2.738 0.899 -0.263 0.187 RESID 32 (S): 4.933 0.117 -0.237 1.304 -0.259 0.542 RESID 33 (T): -3.855 0.070 -1.421 0.183 -1.644 -0.252 RESID 34 (N): -2.915 -0.142 -1.479 0.222 -1.126 -0.810 RESID 35 (S): -2.321 0.325 -0.220 -0.293 0.245 -0.110 RESID 36 (K): 2.297 -0.215 0.234 0.848 -2.197 0.170 RESID 37 (V): -2.208 0.190 -0.037 -1.363 0.593 -0.301 RESID 38 (S): 1.017 -0.026 0.101 0.317 -0.167 -0.035 RESID 39 (G): 0.212 ----- ----- -1.503 ----- 0.215 RESID 40 (P): ----- 0.296 -0.148 -1.490 2.270 ----- RESID 41 (I): 1.156 0.224 ----- -0.891 2.091 0.567 RESID 42 (P): ----- 0.287 -0.180 -0.313 -0.505 ----- RESID 43 (L): -1.137 -0.037 ----- 0.335 -1.286 -0.819 RESID 44 (P): ----- -0.214 1.210 1.134 -0.243 ----- RESID 45 (T): 8.702 -0.262 ----- 3.049 -2.077 0.186 RESID 46 (E): ----- ----- 1.055 ----- -7.848 ----- RESID 47 (S): 3.570 0.819 ----- -3.536 1.224 -0.953 RESID 48 (R): ----- -0.293 -0.408 0.963 -0.851 ----- RESID 49 (V): 2.599 -0.689 0.044 1.975 -3.349 -0.019 RESID 50 (H): 2.285 -0.178 1.390 -0.058 0.663 -0.330 RESID 51 (K): -2.922 0.246 2.668 0.096 3.013 0.201 RESID 52 (R): 0.040 0.050 -0.265 -1.738 0.381 0.404 RESID 53 (L): -2.021 -0.139 1.368 0.496 0.053 -0.299 RESID 54 (I): -1.789 -0.165 -1.515 1.200 3.150 0.190 RESID 55 (D): -1.662 0.643 -0.125 -0.196 0.854 -0.346 RESID 56 (I): 0.270 -0.024 -0.689 -0.187 -2.226 0.253 RESID 57 (I): 1.708 -0.209 -0.796 0.769 -1.763 -0.841 RESID 58 (D): -1.162 0.061 ----- 0.871 -1.034 0.257 RESID 59 (P): ----- 0.049 0.436 -0.727 -0.825 ----- RESID 60 (S): 1.508 0.131 ----- 0.453 -1.362 0.282 RESID 61 (P): ----- -0.125 ----- 1.047 0.103 ----- RESID 62 (K): ----- -0.006 0.165 -0.854 0.441 ----- RESID 63 (T): 3.063 -0.180 -0.589 -0.639 -0.271 0.465 RESID 64 (I): -2.046 -0.181 -0.608 0.100 -0.789 0.357 RESID 65 (D): -1.860 -0.083 -0.934 0.535 2.130 -0.037 RESID 66 (A): -3.701 -0.158 1.435 0.093 0.130 0.054 RESID 67 (L): -1.588 -0.037 -0.170 -0.372 0.131 0.487 RESID 68 (M): -1.539 0.115 -1.474 -1.141 -0.231 0.029 RESID 69 (R): -1.901 0.182 -0.594 -2.422 -0.021 -0.294 RESID 70 (I): 0.090 -0.202 ----- 1.661 -0.159 -0.371 RESID 71 (N): ----- -0.078 -1.148 0.615 -0.583 ----- RESID 72 (L): 3.977 0.124 ----- -1.248 0.686 0.159 RESID 73 (P): ----- -0.022 -0.159 -0.129 0.016 ----- RESID 74 (A): -0.115 0.074 -0.324 0.447 -0.461 -0.051 RESID 75 (G): -1.937 ----- 0.954 -0.319 ----- -0.119 RESID 76 (V): 2.151 -0.143 -0.405 0.320 -2.009 0.126 RESID 77 (D): 3.035 0.057 0.414 0.859 -0.562 0.508 RESID 78 (V): 0.520 0.074 -0.359 0.081 -0.285 0.046 RESID 79 (E): 0.304 ----- ----- -0.359 1.505 0.408 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 66 Average Difference: -0.136 +/- 2.384 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 79 Average Difference: -0.023 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 65 Average Difference: 0.063 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 76 Average Difference: -0.096 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 73 Average Difference: 0.137 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 66 Average Difference: 0.018 +/- 0.395 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.303 -0.903 RESID 3 (G): CA 45.570 45.570 45.139 0.431 RESID 4 (G): N 109.110 109.110 107.586 1.524 RESID 4 (G): C 174.070 174.070 174.558 -0.488 RESID 4 (G): CA 45.410 45.410 45.520 -0.110 RESID 4 (G): H 8.380 8.380 8.600 -0.220 RESID 5 (Q): N 119.810 119.810 119.270 0.540 RESID 5 (Q): HA 4.470 4.470 4.569 -0.099 RESID 5 (Q): C 174.980 174.980 174.570 0.410 RESID 5 (Q): CA 56.300 56.300 54.814 1.486 RESID 5 (Q): CB 30.080 30.080 30.780 -0.700 RESID 5 (Q): H 8.280 8.280 7.988 0.292 RESID 6 (K): N 120.240 120.240 121.194 -0.954 RESID 6 (K): HA 5.080 5.080 5.024 0.056 RESID 6 (K): C 175.110 175.110 175.457 -0.347 RESID 6 (K): CA 55.330 55.330 54.921 0.409 RESID 6 (K): CB 35.450 35.450 35.521 -0.071 RESID 6 (K): H 8.080 8.080 8.367 -0.287 RESID 7 (I): N 120.690 120.690 123.006 -2.316 RESID 7 (I): HA 4.540 4.540 4.360 0.180 RESID 7 (I): C 173.880 173.880 174.751 -0.871 RESID 7 (I): CA 60.520 60.520 60.194 0.326 RESID 7 (I): CB 40.830 40.830 40.629 0.201 RESID 7 (I): H 8.770 8.770 8.597 0.173 RESID 8 (R): N 127.060 127.060 124.743 2.317 RESID 8 (R): HA 5.330 5.330 5.331 -0.001 RESID 8 (R): C 174.690 174.690 175.341 -0.651 RESID 8 (R): CA 55.070 55.070 54.566 0.504 RESID 8 (R): CB 32.370 32.370 33.545 -1.175 RESID 8 (R): H 8.480 8.480 8.482 -0.002 RESID 9 (I): N 127.670 127.670 124.031 3.639 RESID 9 (I): HA 4.800 4.800 4.368 0.432 RESID 9 (I): C 174.380 174.380 174.559 -0.179 RESID 9 (I): CA 60.240 60.240 60.410 -0.169 RESID 9 (I): CB 39.860 39.860 40.966 -1.106 RESID 9 (I): H 9.540 9.540 8.708 0.832 RESID 10 (K): N 127.240 127.240 126.599 0.641 RESID 10 (K): HA 5.220 5.220 5.077 0.143 RESID 10 (K): C 175.130 175.130 175.580 -0.450 RESID 10 (K): CA 54.760 54.760 55.373 -0.613 RESID 10 (K): CB 34.940 34.940 34.366 0.574 RESID 10 (K): H 9.050 9.050 8.631 0.419 RESID 11 (L): N 124.480 124.480 125.409 -0.929 RESID 11 (L): HA 5.450 5.450 4.867 0.583 RESID 11 (L): C 176.000 176.000 176.024 -0.024 RESID 11 (L): CA 53.320 53.320 54.038 -0.718 RESID 11 (L): CB 46.960 46.960 43.825 3.135 RESID 11 (L): H 8.790 8.790 8.976 -0.186 RESID 12 (K): N 119.690 119.690 121.990 -2.300 RESID 12 (K): HA 5.570 5.570 5.348 0.222 RESID 12 (K): C 174.610 174.610 174.951 -0.341 RESID 12 (K): CA 54.600 54.600 54.800 -0.200 RESID 12 (K): CB 36.480 36.480 36.300 0.180 RESID 12 (K): H 8.550 8.550 8.699 -0.149 RESID 13 (A): N 120.780 120.780 125.110 -4.330 RESID 13 (A): HA 4.720 4.720 4.686 0.034 RESID 13 (A): C 176.120 176.120 176.289 -0.169 RESID 13 (A): CA 52.230 52.230 51.906 0.324 RESID 13 (A): CB 24.780 24.780 21.744 3.037 RESID 13 (A): H 8.740 8.740 8.190 0.550 RESID 14 (Y): N 117.810 117.810 120.450 -2.640 RESID 14 (Y): HA 4.920 4.920 4.572 0.348 RESID 14 (Y): C 175.960 175.960 176.190 -0.230 RESID 14 (Y): CA 59.790 59.790 61.110 -1.320 RESID 14 (Y): CB 38.840 38.840 38.769 0.071 RESID 14 (Y): H 8.670 8.670 8.906 -0.236 RESID 15 (D): N 118.650 118.650 116.378 2.272 RESID 15 (D): HA 4.890 4.890 5.014 -0.124 RESID 15 (D): C 175.980 175.980 176.876 -0.896 RESID 15 (D): CA 52.830 52.830 53.648 -0.818 RESID 15 (D): CB 42.420 42.420 41.772 0.648 RESID 15 (D): H 7.390 7.390 8.051 -0.661 RESID 16 (H): N 124.080 124.080 121.954 2.126 RESID 16 (H): HA 3.830 3.830 4.246 -0.416 RESID 16 (H): C 176.000 176.000 176.348 -0.348 RESID 16 (H): CA 59.190 59.190 58.947 0.243 RESID 16 (H): CB 29.030 29.030 29.387 -0.357 RESID 16 (H): H 8.190 8.190 8.913 -0.723 RESID 17 (E): N 121.830 121.830 120.718 1.112 RESID 17 (E): HA 4.040 4.040 3.850 0.190 RESID 17 (E): C 179.540 179.540 178.711 0.829 RESID 17 (E): CA 59.520 59.520 58.866 0.654 RESID 17 (E): CB 29.020 29.020 28.585 0.435 RESID 17 (E): H 7.740 7.740 7.794 -0.054 RESID 18 (L): N 121.120 121.120 118.928 2.192 RESID 18 (L): HA 4.030 4.030 4.044 -0.014 RESID 18 (L): C 180.600 180.600 179.043 1.557 RESID 18 (L): CA 57.050 57.050 57.395 -0.345 RESID 18 (L): CB 42.390 42.390 41.653 0.737 RESID 18 (L): H 7.510 7.510 7.425 0.085 RESID 19 (L): N 121.190 121.190 119.189 2.001 RESID 19 (L): HA 3.750 3.750 3.912 -0.162 RESID 19 (L): C 177.580 177.580 178.756 -1.176 RESID 19 (L): CA 57.950 57.950 58.026 -0.076 RESID 19 (L): CB 42.100 42.100 41.169 0.930 RESID 19 (L): H 7.780 7.780 7.305 0.475 RESID 20 (D): N 119.750 119.750 119.841 -0.091 RESID 20 (D): HA 4.490 4.490 4.330 0.160 RESID 20 (D): C 179.450 179.450 178.566 0.884 RESID 20 (D): CA 58.070 58.070 57.754 0.316 RESID 20 (D): CB 40.130 40.130 40.586 -0.455 RESID 20 (D): H 8.150 8.150 8.090 0.060 RESID 21 (E): N 120.710 120.710 119.439 1.271 RESID 21 (E): HA 4.080 4.080 4.018 0.062 RESID 21 (E): C 179.370 179.370 179.024 0.346 RESID 21 (E): CA 59.210 59.210 59.370 -0.160 RESID 21 (E): CB 29.650 29.650 29.585 0.065 RESID 21 (E): H 8.050 8.050 7.822 0.228 RESID 22 (S): N 116.150 116.150 115.430 0.720 RESID 22 (S): HA 4.090 4.090 4.188 -0.098 RESID 22 (S): C 175.000 175.000 176.374 -1.374 RESID 22 (S): CA 62.900 62.900 61.459 1.441 RESID 22 (S): CB 62.900 62.900 62.988 -0.088 RESID 22 (S): H 7.950 7.950 7.930 0.020 RESID 23 (A): N 123.240 123.240 123.865 -0.625 RESID 23 (A): HA 3.760 3.760 4.111 -0.350 RESID 23 (A): C 178.540 178.540 179.165 -0.625 RESID 23 (A): CA 55.190 55.190 55.166 0.024 RESID 23 (A): CB 17.870 17.870 18.265 -0.395 RESID 23 (A): H 8.560 8.560 8.449 0.111 RESID 24 (K): N 116.780 116.780 119.156 -2.376 RESID 24 (K): HA 3.840 3.840 3.936 -0.096 RESID 24 (K): C 178.720 178.720 178.734 -0.014 RESID 24 (K): CA 59.940 59.940 59.917 0.023 RESID 24 (K): CB 32.250 32.250 32.337 -0.087 RESID 24 (K): H 7.750 7.750 8.255 -0.505 RESID 25 (K): N 118.950 118.950 118.805 0.145 RESID 25 (K): HA 4.040 4.040 4.050 -0.010 RESID 25 (K): C 178.720 178.720 179.214 -0.494 RESID 25 (K): CA 59.000 59.000 59.596 -0.597 RESID 25 (K): CB 32.120 32.120 32.382 -0.262 RESID 25 (K): H 7.580 7.580 7.827 -0.247 RESID 26 (I): N 118.310 118.310 120.548 -2.238 RESID 26 (I): HA 3.470 3.470 3.620 -0.150 RESID 26 (I): CA 65.060 65.060 65.556 -0.496 RESID 26 (I): CB 36.720 36.720 37.815 -1.095 RESID 26 (I): H 7.610 7.610 7.772 -0.162 RESID 27 (V): N 118.900 118.900 120.914 -2.014 RESID 27 (V): HA 3.390 3.390 3.447 -0.057 RESID 27 (V): C 177.550 177.550 177.755 -0.205 RESID 27 (V): CA 67.630 67.630 68.212 -0.582 RESID 27 (V): CB 31.420 31.420 31.622 -0.202 RESID 27 (V): H 7.950 7.950 8.532 -0.582 RESID 28 (E): N 118.800 118.800 120.459 -1.659 RESID 28 (E): HA 3.980 3.980 3.988 -0.008 RESID 28 (E): C 180.130 180.130 179.229 0.901 RESID 28 (E): CA 59.740 59.740 60.081 -0.341 RESID 28 (E): CB 29.380 29.380 29.746 -0.366 RESID 28 (E): H 8.180 8.180 8.321 -0.141 RESID 29 (V): N 120.730 120.730 119.693 1.037 RESID 29 (V): HA 3.710 3.710 3.702 0.008 RESID 29 (V): C 179.240 179.240 178.133 1.107 RESID 29 (V): CA 66.290 66.290 66.097 0.193 RESID 29 (V): CB 31.420 31.420 31.858 -0.438 RESID 29 (V): H 8.120 8.120 8.328 -0.208 RESID 30 (A): N 123.770 123.770 122.336 1.434 RESID 30 (A): HA 3.880 3.880 4.059 -0.179 RESID 30 (A): C 179.630 179.630 179.692 -0.062 RESID 30 (A): CA 55.560 55.560 54.871 0.689 RESID 30 (A): CB 18.000 18.000 18.345 -0.345 RESID 30 (A): H 8.310 8.310 8.656 -0.346 RESID 31 (K): N 118.260 118.260 118.732 -0.472 RESID 31 (K): HA 4.200 4.200 3.986 0.214 RESID 31 (K): C 180.710 180.710 177.909 2.801 RESID 31 (K): CA 59.910 59.910 58.935 0.974 RESID 31 (K): CB 32.270 32.270 32.383 -0.113 RESID 31 (K): H 8.710 8.710 8.487 0.223 RESID 32 (S): N 115.760 115.760 111.898 3.862 RESID 32 (S): HA 4.380 4.380 4.283 0.097 RESID 32 (S): C 175.120 175.120 175.062 0.058 RESID 32 (S): CA 61.300 61.300 59.875 1.425 RESID 32 (S): CB 63.220 63.220 63.510 -0.290 RESID 32 (S): H 8.310 8.310 7.733 0.577 RESID 33 (T): N 108.990 108.990 116.765 -7.775 RESID 33 (T): HA 4.490 4.490 4.246 0.244 RESID 33 (T): C 173.390 173.390 174.719 -1.329 RESID 33 (T): CA 60.910 60.910 63.032 -2.122 RESID 33 (T): CB 68.860 68.860 69.915 -1.055 RESID 33 (T): H 7.330 7.330 7.564 -0.234 RESID 34 (N): N 115.250 115.250 120.774 -5.524 RESID 34 (N): HA 4.450 4.450 4.510 -0.060 RESID 34 (N): C 174.490 174.490 175.850 -1.360 RESID 34 (N): CA 54.800 54.800 55.110 -0.310 RESID 34 (N): CB 37.160 37.160 38.317 -1.157 RESID 34 (N): H 7.910 7.910 8.847 -0.937 RESID 35 (S): N 113.160 113.160 114.775 -1.615 RESID 35 (S): HA 4.830 4.830 4.575 0.255 RESID 35 (S): C 173.250 173.250 173.362 -0.112 RESID 35 (S): CA 58.550 58.550 58.781 -0.231 RESID 35 (S): CB 64.910 64.910 64.757 0.153 RESID 35 (S): H 7.800 7.800 7.791 0.009 RESID 36 (K): N 123.770 123.770 122.018 1.752 RESID 36 (K): HA 4.420 4.420 4.687 -0.267 RESID 36 (K): C 175.270 175.270 174.586 0.684 RESID 36 (K): CA 56.290 56.290 55.247 1.043 RESID 36 (K): CB 33.390 33.390 35.814 -2.424 RESID 36 (K): H 8.390 8.390 8.298 0.092 RESID 37 (V): N 119.710 119.710 124.515 -4.805 RESID 37 (V): HA 5.010 5.010 4.812 0.198 RESID 37 (V): C 175.120 175.120 175.056 0.064 RESID 37 (V): CA 59.800 59.800 61.095 -1.295 RESID 37 (V): CB 35.260 35.260 34.520 0.740 RESID 37 (V): H 8.130 8.130 8.461 -0.331 RESID 38 (S): N 121.650 121.650 120.600 1.050 RESID 38 (S): HA 4.810 4.810 4.822 -0.012 RESID 38 (S): C 173.290 173.290 173.188 0.102 RESID 38 (S): CA 56.930 56.930 56.722 0.207 RESID 38 (S): CB 64.420 64.420 64.847 -0.427 RESID 38 (S): H 9.060 9.060 9.079 -0.019 RESID 39 (G): N 112.740 112.740 111.726 1.014 RESID 39 (G): CA 43.180 43.180 44.589 -1.409 RESID 39 (G): H 8.430 8.430 8.132 0.298 RESID 40 (P): HA 4.760 4.760 4.441 0.319 RESID 40 (P): C 175.760 175.760 175.796 -0.036 RESID 40 (P): CA 61.350 61.350 63.152 -1.802 RESID 40 (P): CB 34.780 34.780 32.698 2.082 RESID 41 (I): N 125.440 125.440 124.236 1.204 RESID 41 (I): HA 4.750 4.750 4.455 0.295 RESID 41 (I): CA 57.700 57.700 58.855 -1.155 RESID 41 (I): CB 40.570 40.570 38.380 2.189 RESID 41 (I): H 9.560 9.560 8.908 0.652 RESID 42 (P): HA 4.820 4.820 4.520 0.300 RESID 42 (P): C 175.600 175.600 175.812 -0.212 RESID 42 (P): CA 62.720 62.720 62.994 -0.274 RESID 42 (P): CB 31.740 31.740 32.210 -0.470 RESID 43 (L): N 123.010 123.010 125.130 -2.120 RESID 43 (L): HA 4.830 4.830 4.859 -0.029 RESID 43 (L): CA 51.960 51.960 51.724 0.236 RESID 43 (L): CB 42.460 42.460 43.156 -0.696 RESID 43 (L): H 7.230 7.230 8.043 -0.813 RESID 44 (P): HA 4.370 4.370 4.526 -0.156 RESID 44 (P): C 176.620 176.620 176.026 0.594 RESID 44 (P): CA 63.660 63.660 63.025 0.635 RESID 44 (P): CB 31.780 31.780 32.158 -0.378 RESID 45 (T): N 121.280 121.280 115.477 5.803 RESID 45 (T): HA 4.380 4.380 4.761 -0.381 RESID 45 (T): CA 63.240 63.240 60.108 3.132 RESID 45 (T): CB 69.520 69.520 71.170 -1.650 RESID 45 (T): H 8.360 8.360 8.044 0.316 RESID 46 (E): C 176.830 176.830 176.202 0.628 RESID 46 (E): CB 24.950 24.950 31.940 -6.990 RESID 47 (S): N 121.430 121.430 121.542 -0.112 RESID 47 (S): HA 4.910 4.910 4.045 0.865 RESID 47 (S): CA 55.810 55.810 60.766 -4.956 RESID 47 (S): CB 64.100 64.100 62.915 1.185 RESID 47 (S): H 7.820 7.820 9.051 -1.231 RESID 48 (R): HA 3.650 3.650 4.476 -0.826 RESID 48 (R): C 173.650 173.650 174.255 -0.605 RESID 48 (R): CA 58.000 58.000 55.308 2.692 RESID 48 (R): CB 28.170 28.170 32.526 -4.356 RESID 49 (V): N 119.480 119.480 120.749 -1.269 RESID 49 (V): HA 3.530 3.530 4.298 -0.768 RESID 49 (V): C 174.680 174.680 174.578 0.102 RESID 49 (V): CA 62.880 62.880 61.325 1.555 RESID 49 (V): CB 32.030 32.030 33.014 -0.984 RESID 49 (V): H 7.700 7.700 8.342 -0.642 RESID 50 (H): N 128.530 128.530 126.590 1.940 RESID 50 (H): HA 4.720 4.720 4.997 -0.277 RESID 50 (H): C 175.470 175.470 174.064 1.406 RESID 50 (H): CA 55.380 55.380 54.617 0.763 RESID 50 (H): CB 32.950 32.950 33.294 -0.344 RESID 50 (H): H 8.350 8.350 8.747 -0.397 RESID 51 (K): N 117.460 117.460 120.061 -2.601 RESID 51 (K): HA 5.770 5.770 5.567 0.203 RESID 51 (K): C 177.900 177.900 175.384 2.516 RESID 51 (K): CA 55.210 55.210 54.864 0.346 RESID 51 (K): CB 39.360 39.360 36.206 3.154 RESID 51 (K): H 8.940 8.940 8.646 0.294 RESID 52 (R): N 120.830 120.830 120.310 0.520 RESID 52 (R): HA 5.240 5.240 5.139 0.101 RESID 52 (R): C 173.860 173.860 174.020 -0.160 RESID 52 (R): CA 53.070 53.070 54.856 -1.786 RESID 52 (R): CB 34.830 34.830 34.602 0.228 RESID 52 (R): H 8.990 8.990 8.751 0.239 RESID 53 (L): N 122.250 122.250 124.118 -1.868 RESID 53 (L): HA 5.440 5.440 5.443 -0.003 RESID 53 (L): C 176.140 176.140 174.653 1.487 RESID 53 (L): CA 53.800 53.800 52.847 0.953 RESID 53 (L): CB 46.410 46.410 46.104 0.306 RESID 53 (L): H 8.880 8.880 9.073 -0.193 RESID 54 (I): N 124.790 124.790 126.352 -1.562 RESID 54 (I): HA 4.420 4.420 4.528 -0.108 RESID 54 (I): C 173.160 173.160 174.616 -1.456 RESID 54 (I): CA 61.420 61.420 60.305 1.115 RESID 54 (I): CB 43.480 43.480 40.532 2.948 RESID 54 (I): H 9.280 9.280 8.803 0.477 RESID 55 (D): N 126.260 126.260 128.028 -1.768 RESID 55 (D): HA 5.800 5.800 5.157 0.643 RESID 55 (D): C 175.300 175.300 175.391 -0.091 RESID 55 (D): CA 53.120 53.120 53.268 -0.148 RESID 55 (D): CB 43.530 43.530 42.772 0.758 RESID 55 (D): H 8.560 8.560 8.516 0.044 RESID 56 (I): N 122.260 122.260 121.474 0.786 RESID 56 (I): HA 4.620 4.620 4.714 -0.094 RESID 56 (I): C 174.610 174.610 175.194 -0.584 RESID 56 (I): CA 60.160 60.160 60.355 -0.195 RESID 56 (I): CB 38.520 38.520 40.855 -2.335 RESID 56 (I): H 9.100 9.100 8.717 0.383 RESID 57 (I): N 128.860 128.860 127.151 1.709 RESID 57 (I): HA 4.200 4.200 4.399 -0.199 RESID 57 (I): C 174.350 174.350 175.104 -0.754 RESID 57 (I): CA 60.810 60.810 60.185 0.625 RESID 57 (I): CB 39.300 39.300 40.889 -1.589 RESID 57 (I): H 8.480 8.480 9.315 -0.835 RESID 58 (D): N 122.140 122.140 122.548 -0.408 RESID 58 (D): HA 4.450 4.450 4.410 0.040 RESID 58 (D): CA 55.110 55.110 54.664 0.446 RESID 58 (D): CB 39.500 39.500 40.185 -0.685 RESID 58 (D): H 8.760 8.760 8.709 0.051 RESID 59 (P): HA 4.430 4.430 4.374 0.056 RESID 59 (P): C 176.690 176.690 175.931 0.759 RESID 59 (P): CA 62.260 62.260 62.872 -0.612 RESID 59 (P): CB 31.590 31.590 32.422 -0.833 RESID 60 (S): N 117.890 117.890 117.145 0.745 RESID 60 (S): HA 4.920 4.920 4.810 0.110 RESID 60 (S): CA 56.020 56.020 55.110 0.910 RESID 60 (S): CB 64.140 64.140 64.731 -0.591 RESID 60 (S): H 8.050 8.050 7.961 0.089 RESID 61 (P): HA 4.240 4.240 4.375 -0.135 RESID 61 (P): CA 66.000 66.000 64.784 1.216 RESID 61 (P): CB 32.100 32.100 32.035 0.065 RESID 62 (K): HA 4.150 4.150 4.072 0.078 RESID 62 (K): C 179.040 179.040 178.906 0.134 RESID 62 (K): CA 58.690 58.690 59.439 -0.749 RESID 62 (K): CB 32.330 32.330 32.073 0.257 RESID 63 (T): N 118.760 118.760 116.109 2.651 RESID 63 (T): HA 3.880 3.880 4.104 -0.224 RESID 63 (T): C 175.480 175.480 176.252 -0.772 RESID 63 (T): CA 66.680 66.680 66.288 0.392 RESID 63 (T): CB 68.380 68.380 68.936 -0.556 RESID 63 (T): H 7.940 7.940 7.461 0.479 RESID 64 (I): N 119.800 119.800 121.898 -2.098 RESID 64 (I): HA 3.460 3.460 3.679 -0.219 RESID 64 (I): C 176.830 176.830 177.428 -0.598 RESID 64 (I): CA 65.180 65.180 65.031 0.149 RESID 64 (I): CB 36.720 36.720 37.712 -0.992 RESID 64 (I): H 7.620 7.620 7.221 0.399 RESID 65 (D): N 118.090 118.090 119.913 -1.823 RESID 65 (D): HA 4.220 4.220 4.253 -0.033 RESID 65 (D): C 177.620 177.620 178.015 -0.395 RESID 65 (D): CA 57.910 57.910 57.759 0.151 RESID 65 (D): CB 42.150 42.150 40.905 1.245 RESID 65 (D): H 7.790 7.790 7.812 -0.022 RESID 66 (A): N 118.370 118.370 121.764 -3.394 RESID 66 (A): HA 3.950 3.950 4.115 -0.165 RESID 66 (A): C 181.140 181.140 179.583 1.557 RESID 66 (A): CA 54.970 54.970 54.945 0.025 RESID 66 (A): CB 18.670 18.670 18.507 0.163 RESID 66 (A): H 7.620 7.620 7.550 0.070 RESID 67 (L): N 118.030 118.030 119.693 -1.663 RESID 67 (L): HA 3.950 3.950 4.004 -0.054 RESID 67 (L): C 178.210 178.210 178.302 -0.092 RESID 67 (L): CA 57.420 57.420 57.821 -0.401 RESID 67 (L): CB 42.100 42.100 42.032 0.068 RESID 67 (L): H 8.180 8.180 7.672 0.508 RESID 68 (M): N 114.280 114.280 115.959 -1.679 RESID 68 (M): HA 4.260 4.260 4.130 0.130 RESID 68 (M): C 177.050 177.050 178.520 -1.470 RESID 68 (M): CA 56.990 56.990 58.155 -1.165 RESID 68 (M): CB 32.390 32.390 32.628 -0.238 RESID 68 (M): H 7.770 7.770 7.976 -0.206 RESID 69 (R): N 115.480 115.480 117.347 -1.867 RESID 69 (R): HA 4.410 4.410 4.223 0.187 RESID 69 (R): C 176.480 176.480 177.057 -0.577 RESID 69 (R): CA 55.560 55.560 57.937 -2.377 RESID 69 (R): CB 30.970 30.970 30.987 -0.017 RESID 69 (R): H 7.180 7.180 7.496 -0.316 RESID 70 (I): N 119.930 119.930 119.775 0.155 RESID 70 (I): HA 3.930 3.930 4.129 -0.199 RESID 70 (I): CA 62.270 62.270 60.607 1.663 RESID 70 (I): CB 39.050 39.050 39.204 -0.154 RESID 70 (I): H 7.070 7.070 7.428 -0.358 RESID 71 (N): HA 4.860 4.860 4.891 -0.031 RESID 71 (N): C 174.190 174.190 175.191 -1.001 RESID 71 (N): CA 52.330 52.330 51.865 0.465 RESID 71 (N): CB 39.180 39.180 39.351 -0.171 RESID 72 (L): N 125.700 125.700 124.781 0.919 RESID 72 (L): HA 4.610 4.610 4.342 0.268 RESID 72 (L): CA 52.410 52.410 53.486 -1.076 RESID 72 (L): CB 41.670 41.670 41.642 0.028 RESID 72 (L): H 8.440 8.440 8.323 0.117 RESID 73 (P): HA 4.420 4.420 4.480 -0.060 RESID 73 (P): C 176.110 176.110 176.060 0.050 RESID 73 (P): CA 62.240 62.240 62.390 -0.150 RESID 73 (P): CB 32.450 32.450 32.501 -0.051 RESID 74 (A): N 123.290 123.290 124.293 -1.003 RESID 74 (A): HA 4.170 4.170 4.227 -0.057 RESID 74 (A): C 178.430 178.430 178.543 -0.113 RESID 74 (A): CA 53.550 53.550 52.998 0.551 RESID 74 (A): CB 18.300 18.300 19.142 -0.842 RESID 74 (A): H 8.160 8.160 8.250 -0.090 RESID 75 (G): N 106.750 106.750 109.235 -2.485 RESID 75 (G): C 174.140 174.140 173.319 0.821 RESID 75 (G): CA 45.020 45.020 45.012 0.008 RESID 75 (G): H 8.420 8.420 8.748 -0.328 RESID 76 (V): N 120.550 120.550 118.710 1.840 RESID 76 (V): HA 4.660 4.660 4.783 -0.123 RESID 76 (V): C 174.120 174.120 174.636 -0.516 RESID 76 (V): CA 61.070 61.070 60.913 0.157 RESID 76 (V): CB 32.960 32.960 34.753 -1.793 RESID 76 (V): H 7.460 7.460 7.396 0.064 RESID 77 (D): N 128.070 128.070 126.776 1.294 RESID 77 (D): HA 4.970 4.970 5.034 -0.064 RESID 77 (D): C 175.020 175.020 174.730 0.290 RESID 77 (D): CA 53.550 53.550 52.555 0.995 RESID 77 (D): CB 43.840 43.840 43.849 -0.009 RESID 77 (D): H 8.950 8.950 9.102 -0.152 RESID 78 (V): N 122.000 122.000 120.924 1.076 RESID 78 (V): HA 4.850 4.850 4.706 0.144 RESID 78 (V): C 174.280 174.280 175.228 -0.948 RESID 78 (V): CA 60.720 60.720 60.927 -0.207 RESID 78 (V): CB 34.600 34.600 34.187 0.413 RESID 78 (V): H 8.460 8.460 8.421 0.039 RESID 79 (E): N 127.380 127.380 126.540 0.840 RESID 79 (E): CA 54.800 54.800 54.465 0.335 RESID 79 (E): CB 33.610 33.610 32.226 1.384 RESID 79 (E): H 8.820 8.820 8.263 0.557 N HA C CA CB H RESID 4 (G): 1.524 ----- -0.488 -0.110 ----- -0.220 RESID 5 (Q): 0.540 -0.099 0.410 1.486 -0.700 0.292 RESID 6 (K): -0.954 0.056 -0.347 0.409 -0.071 -0.287 RESID 7 (I): -2.316 0.180 -0.871 0.326 0.201 0.173 RESID 8 (R): 2.317 -0.001 -0.651 0.504 -1.175 -0.002 RESID 9 (I): 3.639 0.432 -0.179 -0.169 -1.106 0.832 RESID 10 (K): 0.641 0.143 -0.450 -0.613 0.574 0.419 RESID 11 (L): -0.929 0.583 -0.024 -0.718 3.135 -0.186 RESID 12 (K): -2.300 0.222 -0.341 -0.200 0.180 -0.149 RESID 13 (A): -4.330 0.034 -0.169 0.324 3.037 0.550 RESID 14 (Y): -2.640 0.348 -0.230 -1.320 0.071 -0.236 RESID 15 (D): 2.272 -0.124 -0.896 -0.818 0.648 -0.661 RESID 16 (H): 2.126 -0.416 -0.348 0.243 -0.357 -0.723 RESID 17 (E): 1.112 0.190 0.829 0.654 0.435 -0.054 RESID 18 (L): 2.192 -0.014 1.557 -0.345 0.737 0.085 RESID 19 (L): 2.001 -0.162 -1.176 -0.076 0.930 0.475 RESID 20 (D): -0.091 0.160 0.884 0.316 -0.455 0.060 RESID 21 (E): 1.271 0.062 0.346 -0.160 0.065 0.228 RESID 22 (S): 0.720 -0.098 -1.374 1.441 -0.088 0.020 RESID 23 (A): -0.625 -0.350 -0.625 0.024 -0.395 0.111 RESID 24 (K): -2.376 -0.096 -0.014 0.023 -0.087 -0.505 RESID 25 (K): 0.145 -0.010 -0.494 -0.597 -0.262 -0.247 RESID 26 (I): -2.238 -0.150 ----- -0.496 -1.095 -0.162 RESID 27 (V): -2.014 -0.057 -0.205 -0.582 -0.202 -0.582 RESID 28 (E): -1.659 -0.008 0.901 -0.341 -0.366 -0.141 RESID 29 (V): 1.037 0.008 1.107 0.193 -0.438 -0.208 RESID 30 (A): 1.434 -0.179 -0.062 0.689 -0.345 -0.346 RESID 31 (K): -0.472 0.214 2.801 0.974 -0.113 0.223 RESID 32 (S): 3.862 0.097 0.058 1.425 -0.290 0.577 RESID 33 (T): -7.775 0.244 -1.329 -2.122 -1.055 -0.234 RESID 34 (N): -5.524 -0.060 -1.360 -0.310 -1.157 -0.937 RESID 35 (S): -1.615 0.255 -0.112 -0.231 0.153 0.009 RESID 36 (K): 1.752 -0.267 0.684 1.043 -2.424 0.092 RESID 37 (V): -4.805 0.198 0.064 -1.295 0.740 -0.331 RESID 38 (S): 1.050 -0.012 0.102 0.207 -0.427 -0.019 RESID 39 (G): 1.014 ----- ----- -1.409 ----- 0.298 RESID 40 (P): ----- 0.319 -0.036 -1.802 2.082 ----- RESID 41 (I): 1.204 0.295 ----- -1.155 2.189 0.652 RESID 42 (P): ----- 0.300 -0.212 -0.274 -0.470 ----- RESID 43 (L): -2.120 -0.029 ----- 0.236 -0.696 -0.813 RESID 44 (P): ----- -0.156 0.594 0.635 -0.378 ----- RESID 45 (T): 5.803 -0.381 ----- 3.132 -1.650 0.316 RESID 46 (E): ----- ----- 0.628 ----- -6.990 ----- RESID 47 (S): -0.112 0.865 ----- -4.956 1.185 -1.231 RESID 48 (R): ----- -0.826 -0.605 2.692 -4.356 ----- RESID 49 (V): -1.269 -0.768 0.102 1.555 -0.984 -0.642 RESID 50 (H): 1.940 -0.277 1.406 0.763 -0.344 -0.397 RESID 51 (K): -2.601 0.203 2.516 0.346 3.154 0.294 RESID 52 (R): 0.520 0.101 -0.160 -1.786 0.228 0.239 RESID 53 (L): -1.868 -0.003 1.487 0.953 0.306 -0.193 RESID 54 (I): -1.562 -0.108 -1.456 1.115 2.948 0.477 RESID 55 (D): -1.768 0.643 -0.091 -0.148 0.758 0.044 RESID 56 (I): 0.786 -0.094 -0.584 -0.195 -2.335 0.383 RESID 57 (I): 1.709 -0.199 -0.754 0.625 -1.589 -0.835 RESID 58 (D): -0.408 0.040 ----- 0.446 -0.685 0.051 RESID 59 (P): ----- 0.056 0.759 -0.612 -0.833 ----- RESID 60 (S): 0.745 0.110 ----- 0.910 -0.591 0.089 RESID 61 (P): ----- -0.135 ----- 1.216 0.065 ----- RESID 62 (K): ----- 0.078 0.134 -0.749 0.257 ----- RESID 63 (T): 2.651 -0.224 -0.772 0.392 -0.556 0.479 RESID 64 (I): -2.098 -0.219 -0.598 0.149 -0.992 0.399 RESID 65 (D): -1.823 -0.033 -0.395 0.151 1.245 -0.022 RESID 66 (A): -3.394 -0.165 1.557 0.025 0.163 0.070 RESID 67 (L): -1.663 -0.054 -0.092 -0.401 0.068 0.508 RESID 68 (M): -1.679 0.130 -1.470 -1.165 -0.238 -0.206 RESID 69 (R): -1.867 0.187 -0.577 -2.377 -0.017 -0.316 RESID 70 (I): 0.155 -0.199 ----- 1.663 -0.154 -0.358 RESID 71 (N): ----- -0.031 -1.001 0.465 -0.171 ----- RESID 72 (L): 0.919 0.268 ----- -1.076 0.028 0.117 RESID 73 (P): ----- -0.060 0.050 -0.150 -0.051 ----- RESID 74 (A): -1.003 -0.057 -0.113 0.551 -0.842 -0.090 RESID 75 (G): -2.485 ----- 0.821 0.008 ----- -0.328 RESID 76 (V): 1.840 -0.123 -0.516 0.157 -1.793 0.064 RESID 77 (D): 1.294 -0.064 0.290 0.995 -0.009 -0.152 RESID 78 (V): 1.076 0.144 -0.948 -0.207 0.413 0.039 RESID 79 (E): 0.840 ----- ----- 0.335 1.384 0.557 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 66 Average Difference: 0.277 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 79 Average Difference: -0.035 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 65 Average Difference: 0.045 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 76 Average Difference: -0.017 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 73 Average Difference: 0.164 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 66 Average Difference: 0.039 +/- 0.411 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.699 -1.299 RESID 3 (G): CA 45.570 45.570 44.900 0.670 RESID 4 (G): N 109.110 109.110 107.549 1.561 RESID 4 (G): C 174.070 174.070 174.479 -0.409 RESID 4 (G): CA 45.410 45.410 45.515 -0.105 RESID 4 (G): H 8.380 8.380 8.615 -0.235 RESID 5 (Q): N 119.810 119.810 118.996 0.814 RESID 5 (Q): HA 4.470 4.470 4.619 -0.149 RESID 5 (Q): C 174.980 174.980 174.520 0.460 RESID 5 (Q): CA 56.300 56.300 54.714 1.586 RESID 5 (Q): CB 30.080 30.080 31.168 -1.088 RESID 5 (Q): H 8.280 8.280 7.860 0.420 RESID 6 (K): N 120.240 120.240 119.433 0.807 RESID 6 (K): HA 5.080 5.080 5.045 0.035 RESID 6 (K): C 175.110 175.110 175.338 -0.228 RESID 6 (K): CA 55.330 55.330 54.713 0.617 RESID 6 (K): CB 35.450 35.450 35.480 -0.030 RESID 6 (K): H 8.080 8.080 8.394 -0.314 RESID 7 (I): N 120.690 120.690 121.548 -0.858 RESID 7 (I): HA 4.540 4.540 4.472 0.068 RESID 7 (I): C 173.880 173.880 175.145 -1.265 RESID 7 (I): CA 60.520 60.520 60.056 0.464 RESID 7 (I): CB 40.830 40.830 41.186 -0.356 RESID 7 (I): H 8.770 8.770 8.257 0.513 RESID 8 (R): N 127.060 127.060 124.830 2.230 RESID 8 (R): HA 5.330 5.330 5.371 -0.041 RESID 8 (R): C 174.690 174.690 175.354 -0.664 RESID 8 (R): CA 55.070 55.070 54.675 0.395 RESID 8 (R): CB 32.370 32.370 33.147 -0.777 RESID 8 (R): H 8.480 8.480 8.519 -0.039 RESID 9 (I): N 127.670 127.670 124.092 3.578 RESID 9 (I): HA 4.800 4.800 4.423 0.377 RESID 9 (I): C 174.380 174.380 174.885 -0.505 RESID 9 (I): CA 60.240 60.240 60.100 0.140 RESID 9 (I): CB 39.860 39.860 41.528 -1.668 RESID 9 (I): H 9.540 9.540 8.780 0.760 RESID 10 (K): N 127.240 127.240 126.556 0.684 RESID 10 (K): HA 5.220 5.220 5.260 -0.040 RESID 10 (K): C 175.130 175.130 175.528 -0.398 RESID 10 (K): CA 54.760 54.760 55.233 -0.473 RESID 10 (K): CB 34.940 34.940 34.514 0.426 RESID 10 (K): H 9.050 9.050 8.597 0.453 RESID 11 (L): N 124.480 124.480 124.657 -0.177 RESID 11 (L): HA 5.450 5.450 5.276 0.174 RESID 11 (L): C 176.000 176.000 175.929 0.071 RESID 11 (L): CA 53.320 53.320 53.661 -0.341 RESID 11 (L): CB 46.960 46.960 44.051 2.909 RESID 11 (L): H 8.790 8.790 8.947 -0.157 RESID 12 (K): N 119.690 119.690 121.356 -1.666 RESID 12 (K): HA 5.570 5.570 5.115 0.455 RESID 12 (K): C 174.610 174.610 174.985 -0.375 RESID 12 (K): CA 54.600 54.600 55.024 -0.424 RESID 12 (K): CB 36.480 36.480 35.458 1.022 RESID 12 (K): H 8.550 8.550 8.559 -0.009 RESID 13 (A): N 120.780 120.780 125.734 -4.954 RESID 13 (A): HA 4.720 4.720 4.555 0.165 RESID 13 (A): C 176.120 176.120 176.046 0.074 RESID 13 (A): CA 52.230 52.230 51.768 0.462 RESID 13 (A): CB 24.780 24.780 21.549 3.231 RESID 13 (A): H 8.740 8.740 8.028 0.712 RESID 14 (Y): N 117.810 117.810 119.533 -1.723 RESID 14 (Y): HA 4.920 4.920 4.672 0.248 RESID 14 (Y): C 175.960 175.960 176.412 -0.452 RESID 14 (Y): CA 59.790 59.790 60.226 -0.436 RESID 14 (Y): CB 38.840 38.840 38.867 -0.027 RESID 14 (Y): H 8.670 8.670 8.790 -0.120 RESID 15 (D): N 118.650 118.650 117.272 1.378 RESID 15 (D): HA 4.890 4.890 4.962 -0.072 RESID 15 (D): C 175.980 175.980 176.299 -0.319 RESID 15 (D): CA 52.830 52.830 53.799 -0.969 RESID 15 (D): CB 42.420 42.420 41.125 1.295 RESID 15 (D): H 7.390 7.390 7.951 -0.561 RESID 16 (H): N 124.080 124.080 125.771 -1.691 RESID 16 (H): HA 3.830 3.830 4.121 -0.291 RESID 16 (H): C 176.000 176.000 176.509 -0.509 RESID 16 (H): CA 59.190 59.190 60.260 -1.070 RESID 16 (H): CB 29.030 29.030 30.542 -1.512 RESID 16 (H): H 8.190 8.190 8.855 -0.665 RESID 17 (E): N 121.830 121.830 119.456 2.374 RESID 17 (E): HA 4.040 4.040 3.970 0.070 RESID 17 (E): C 179.540 179.540 178.961 0.579 RESID 17 (E): CA 59.520 59.520 59.265 0.255 RESID 17 (E): CB 29.020 29.020 29.422 -0.402 RESID 17 (E): H 7.740 7.740 8.463 -0.723 RESID 18 (L): N 121.120 121.120 119.445 1.675 RESID 18 (L): HA 4.030 4.030 4.062 -0.032 RESID 18 (L): C 180.600 180.600 178.471 2.129 RESID 18 (L): CA 57.050 57.050 57.846 -0.796 RESID 18 (L): CB 42.390 42.390 41.058 1.332 RESID 18 (L): H 7.510 7.510 8.192 -0.682 RESID 19 (L): N 121.190 121.190 118.611 2.579 RESID 19 (L): HA 3.750 3.750 3.903 -0.153 RESID 19 (L): C 177.580 177.580 179.285 -1.705 RESID 19 (L): CA 57.950 57.950 57.653 0.297 RESID 19 (L): CB 42.100 42.100 41.194 0.906 RESID 19 (L): H 7.780 7.780 7.215 0.565 RESID 20 (D): N 119.750 119.750 119.263 0.487 RESID 20 (D): HA 4.490 4.490 4.208 0.282 RESID 20 (D): C 179.450 179.450 178.426 1.024 RESID 20 (D): CA 58.070 58.070 57.181 0.889 RESID 20 (D): CB 40.130 40.130 40.519 -0.389 RESID 20 (D): H 8.150 8.150 7.571 0.579 RESID 21 (E): N 120.710 120.710 118.938 1.772 RESID 21 (E): HA 4.080 4.080 3.989 0.091 RESID 21 (E): C 179.370 179.370 179.107 0.263 RESID 21 (E): CA 59.210 59.210 59.378 -0.168 RESID 21 (E): CB 29.650 29.650 29.594 0.056 RESID 21 (E): H 8.050 8.050 7.661 0.389 RESID 22 (S): N 116.150 116.150 114.867 1.283 RESID 22 (S): HA 4.090 4.090 4.190 -0.100 RESID 22 (S): C 175.000 175.000 176.546 -1.546 RESID 22 (S): CA 62.900 62.900 61.536 1.364 RESID 22 (S): CB 62.900 62.900 63.114 -0.214 RESID 22 (S): H 7.950 7.950 7.761 0.189 RESID 23 (A): N 123.240 123.240 124.870 -1.630 RESID 23 (A): HA 3.760 3.760 4.143 -0.383 RESID 23 (A): C 178.540 178.540 179.237 -0.697 RESID 23 (A): CA 55.190 55.190 54.824 0.366 RESID 23 (A): CB 17.870 17.870 18.259 -0.389 RESID 23 (A): H 8.560 8.560 7.859 0.701 RESID 24 (K): N 116.780 116.780 119.288 -2.508 RESID 24 (K): HA 3.840 3.840 3.914 -0.074 RESID 24 (K): C 178.720 178.720 178.800 -0.080 RESID 24 (K): CA 59.940 59.940 59.886 0.054 RESID 24 (K): CB 32.250 32.250 32.292 -0.042 RESID 24 (K): H 7.750 7.750 7.921 -0.171 RESID 25 (K): N 118.950 118.950 119.386 -0.436 RESID 25 (K): HA 4.040 4.040 4.041 -0.001 RESID 25 (K): C 178.720 178.720 179.324 -0.604 RESID 25 (K): CA 59.000 59.000 59.594 -0.594 RESID 25 (K): CB 32.120 32.120 32.429 -0.309 RESID 25 (K): H 7.580 7.580 7.669 -0.089 RESID 26 (I): N 118.310 118.310 120.077 -1.767 RESID 26 (I): HA 3.470 3.470 3.814 -0.344 RESID 26 (I): CA 65.060 65.060 62.713 2.347 RESID 26 (I): CB 36.720 36.720 36.661 0.059 RESID 26 (I): H 7.610 7.610 7.652 -0.042 RESID 27 (V): N 118.900 118.900 121.108 -2.208 RESID 27 (V): HA 3.390 3.390 3.477 -0.087 RESID 27 (V): C 177.550 177.550 178.112 -0.562 RESID 27 (V): CA 67.630 67.630 67.567 0.062 RESID 27 (V): CB 31.420 31.420 31.548 -0.128 RESID 27 (V): H 7.950 7.950 8.783 -0.833 RESID 28 (E): N 118.800 118.800 120.458 -1.658 RESID 28 (E): HA 3.980 3.980 4.035 -0.055 RESID 28 (E): C 180.130 180.130 178.672 1.458 RESID 28 (E): CA 59.740 59.740 59.606 0.134 RESID 28 (E): CB 29.380 29.380 29.317 0.063 RESID 28 (E): H 8.180 8.180 8.367 -0.187 RESID 29 (V): N 120.730 120.730 118.962 1.768 RESID 29 (V): HA 3.710 3.710 3.751 -0.041 RESID 29 (V): C 179.240 179.240 178.324 0.916 RESID 29 (V): CA 66.290 66.290 65.731 0.559 RESID 29 (V): CB 31.420 31.420 31.300 0.120 RESID 29 (V): H 8.120 8.120 7.928 0.192 RESID 30 (A): N 123.770 123.770 122.365 1.405 RESID 30 (A): HA 3.880 3.880 4.041 -0.161 RESID 30 (A): C 179.630 179.630 179.852 -0.222 RESID 30 (A): CA 55.560 55.560 55.130 0.430 RESID 30 (A): CB 18.000 18.000 18.298 -0.298 RESID 30 (A): H 8.310 8.310 8.582 -0.272 RESID 31 (K): N 118.260 118.260 118.220 0.040 RESID 31 (K): HA 4.200 4.200 4.023 0.177 RESID 31 (K): C 180.710 180.710 177.913 2.797 RESID 31 (K): CA 59.910 59.910 58.737 1.173 RESID 31 (K): CB 32.270 32.270 32.460 -0.190 RESID 31 (K): H 8.710 8.710 8.440 0.270 RESID 32 (S): N 115.760 115.760 112.072 3.688 RESID 32 (S): HA 4.380 4.380 4.324 0.056 RESID 32 (S): C 175.120 175.120 175.287 -0.167 RESID 32 (S): CA 61.300 61.300 60.202 1.098 RESID 32 (S): CB 63.220 63.220 63.307 -0.087 RESID 32 (S): H 8.310 8.310 7.797 0.513 RESID 33 (T): N 108.990 108.990 114.136 -5.146 RESID 33 (T): HA 4.490 4.490 4.354 0.136 RESID 33 (T): C 173.390 173.390 174.615 -1.225 RESID 33 (T): CA 60.910 60.910 61.716 -0.806 RESID 33 (T): CB 68.860 68.860 70.414 -1.554 RESID 33 (T): H 7.330 7.330 7.528 -0.198 RESID 34 (N): N 115.250 115.250 118.867 -3.617 RESID 34 (N): HA 4.450 4.450 4.542 -0.092 RESID 34 (N): C 174.490 174.490 176.022 -1.532 RESID 34 (N): CA 54.800 54.800 54.565 0.235 RESID 34 (N): CB 37.160 37.160 38.356 -1.196 RESID 34 (N): H 7.910 7.910 8.751 -0.841 RESID 35 (S): N 113.160 113.160 114.637 -1.477 RESID 35 (S): HA 4.830 4.830 4.533 0.297 RESID 35 (S): C 173.250 173.250 173.277 -0.027 RESID 35 (S): CA 58.550 58.550 58.581 -0.031 RESID 35 (S): CB 64.910 64.910 64.655 0.255 RESID 35 (S): H 7.800 7.800 7.817 -0.017 RESID 36 (K): N 123.770 123.770 121.518 2.252 RESID 36 (K): HA 4.420 4.420 4.685 -0.265 RESID 36 (K): C 175.270 175.270 174.635 0.635 RESID 36 (K): CA 56.290 56.290 54.985 1.305 RESID 36 (K): CB 33.390 33.390 36.142 -2.752 RESID 36 (K): H 8.390 8.390 8.203 0.187 RESID 37 (V): N 119.710 119.710 125.741 -6.031 RESID 37 (V): HA 5.010 5.010 4.694 0.316 RESID 37 (V): C 175.120 175.120 175.304 -0.184 RESID 37 (V): CA 59.800 59.800 60.918 -1.118 RESID 37 (V): CB 35.260 35.260 34.480 0.780 RESID 37 (V): H 8.130 8.130 8.498 -0.368 RESID 38 (S): N 121.650 121.650 121.235 0.415 RESID 38 (S): HA 4.810 4.810 4.881 -0.071 RESID 38 (S): C 173.290 173.290 173.161 0.129 RESID 38 (S): CA 56.930 56.930 56.900 0.030 RESID 38 (S): CB 64.420 64.420 65.581 -1.161 RESID 38 (S): H 9.060 9.060 9.230 -0.170 RESID 39 (G): N 112.740 112.740 110.080 2.660 RESID 39 (G): CA 43.180 43.180 44.716 -1.536 RESID 39 (G): H 8.430 8.430 8.095 0.335 RESID 40 (P): HA 4.760 4.760 4.434 0.326 RESID 40 (P): C 175.760 175.760 175.722 0.038 RESID 40 (P): CA 61.350 61.350 62.979 -1.629 RESID 40 (P): CB 34.780 34.780 32.603 2.177 RESID 41 (I): N 125.440 125.440 123.208 2.232 RESID 41 (I): HA 4.750 4.750 4.395 0.355 RESID 41 (I): CA 57.700 57.700 58.472 -0.772 RESID 41 (I): CB 40.570 40.570 38.329 2.241 RESID 41 (I): H 9.560 9.560 9.006 0.554 RESID 42 (P): HA 4.820 4.820 4.558 0.262 RESID 42 (P): C 175.600 175.600 175.760 -0.160 RESID 42 (P): CA 62.720 62.720 63.015 -0.295 RESID 42 (P): CB 31.740 31.740 31.963 -0.223 RESID 43 (L): N 123.010 123.010 126.923 -3.913 RESID 43 (L): HA 4.830 4.830 4.861 -0.031 RESID 43 (L): CA 51.960 51.960 51.477 0.483 RESID 43 (L): CB 42.460 42.460 42.078 0.382 RESID 43 (L): H 7.230 7.230 8.083 -0.853 RESID 44 (P): HA 4.370 4.370 4.564 -0.194 RESID 44 (P): C 176.620 176.620 175.872 0.748 RESID 44 (P): CA 63.660 63.660 62.546 1.114 RESID 44 (P): CB 31.780 31.780 32.360 -0.580 RESID 45 (T): N 121.280 121.280 115.360 5.920 RESID 45 (T): HA 4.380 4.380 4.764 -0.384 RESID 45 (T): CA 63.240 63.240 60.110 3.130 RESID 45 (T): CB 69.520 69.520 71.602 -2.082 RESID 45 (T): H 8.360 8.360 8.066 0.294 RESID 46 (E): C 176.830 176.830 176.385 0.445 RESID 46 (E): CB 24.950 24.950 33.297 -8.347 RESID 47 (S): N 121.430 121.430 117.712 3.718 RESID 47 (S): HA 4.910 4.910 4.052 0.858 RESID 47 (S): CA 55.810 55.810 61.050 -5.240 RESID 47 (S): CB 64.100 64.100 62.917 1.183 RESID 47 (S): H 7.820 7.820 8.998 -1.178 RESID 48 (R): HA 3.650 3.650 4.431 -0.781 RESID 48 (R): C 173.650 173.650 174.062 -0.412 RESID 48 (R): CA 58.000 58.000 55.383 2.617 RESID 48 (R): CB 28.170 28.170 32.280 -4.110 RESID 49 (V): N 119.480 119.480 120.711 -1.231 RESID 49 (V): HA 3.530 3.530 4.244 -0.714 RESID 49 (V): C 174.680 174.680 174.500 0.180 RESID 49 (V): CA 62.880 62.880 60.460 2.420 RESID 49 (V): CB 32.030 32.030 32.848 -0.818 RESID 49 (V): H 7.700 7.700 8.451 -0.751 RESID 50 (H): N 128.530 128.530 126.501 2.029 RESID 50 (H): HA 4.720 4.720 4.997 -0.277 RESID 50 (H): C 175.470 175.470 174.071 1.399 RESID 50 (H): CA 55.380 55.380 54.606 0.774 RESID 50 (H): CB 32.950 32.950 32.855 0.095 RESID 50 (H): H 8.350 8.350 8.502 -0.152 RESID 51 (K): N 117.460 117.460 120.111 -2.651 RESID 51 (K): HA 5.770 5.770 5.570 0.200 RESID 51 (K): C 177.900 177.900 175.590 2.310 RESID 51 (K): CA 55.210 55.210 54.785 0.425 RESID 51 (K): CB 39.360 39.360 36.226 3.134 RESID 51 (K): H 8.940 8.940 8.688 0.252 RESID 52 (R): N 120.830 120.830 120.282 0.548 RESID 52 (R): HA 5.240 5.240 5.131 0.109 RESID 52 (R): C 173.860 173.860 174.017 -0.157 RESID 52 (R): CA 53.070 53.070 54.895 -1.825 RESID 52 (R): CB 34.830 34.830 34.720 0.110 RESID 52 (R): H 8.990 8.990 8.445 0.545 RESID 53 (L): N 122.250 122.250 124.169 -1.919 RESID 53 (L): HA 5.440 5.440 5.585 -0.145 RESID 53 (L): C 176.140 176.140 174.807 1.333 RESID 53 (L): CA 53.800 53.800 53.358 0.442 RESID 53 (L): CB 46.410 46.410 46.156 0.254 RESID 53 (L): H 8.880 8.880 9.156 -0.276 RESID 54 (I): N 124.790 124.790 127.283 -2.493 RESID 54 (I): HA 4.420 4.420 4.506 -0.086 RESID 54 (I): C 173.160 173.160 174.614 -1.454 RESID 54 (I): CA 61.420 61.420 60.468 0.952 RESID 54 (I): CB 43.480 43.480 40.027 3.453 RESID 54 (I): H 9.280 9.280 9.109 0.171 RESID 55 (D): N 126.260 126.260 128.035 -1.775 RESID 55 (D): HA 5.800 5.800 5.349 0.451 RESID 55 (D): C 175.300 175.300 175.453 -0.153 RESID 55 (D): CA 53.120 53.120 53.053 0.067 RESID 55 (D): CB 43.530 43.530 42.870 0.660 RESID 55 (D): H 8.560 8.560 8.667 -0.107 RESID 56 (I): N 122.260 122.260 122.550 -0.290 RESID 56 (I): HA 4.620 4.620 4.568 0.052 RESID 56 (I): C 174.610 174.610 175.286 -0.676 RESID 56 (I): CA 60.160 60.160 60.472 -0.312 RESID 56 (I): CB 38.520 38.520 40.496 -1.976 RESID 56 (I): H 9.100 9.100 8.924 0.176 RESID 57 (I): N 128.860 128.860 127.166 1.694 RESID 57 (I): HA 4.200 4.200 4.376 -0.176 RESID 57 (I): C 174.350 174.350 175.028 -0.678 RESID 57 (I): CA 60.810 60.810 60.127 0.683 RESID 57 (I): CB 39.300 39.300 40.984 -1.684 RESID 57 (I): H 8.480 8.480 9.336 -0.856 RESID 58 (D): N 122.140 122.140 122.992 -0.852 RESID 58 (D): HA 4.450 4.450 4.373 0.077 RESID 58 (D): CA 55.110 55.110 54.516 0.594 RESID 58 (D): CB 39.500 39.500 40.766 -1.266 RESID 58 (D): H 8.760 8.760 8.672 0.088 RESID 59 (P): HA 4.430 4.430 4.397 0.033 RESID 59 (P): C 176.690 176.690 176.092 0.598 RESID 59 (P): CA 62.260 62.260 63.099 -0.840 RESID 59 (P): CB 31.590 31.590 32.348 -0.758 RESID 60 (S): N 117.890 117.890 117.357 0.533 RESID 60 (S): HA 4.920 4.920 4.913 0.007 RESID 60 (S): CA 56.020 56.020 55.102 0.918 RESID 60 (S): CB 64.140 64.140 65.194 -1.054 RESID 60 (S): H 8.050 8.050 7.928 0.122 RESID 61 (P): HA 4.240 4.240 4.383 -0.143 RESID 61 (P): CA 66.000 66.000 64.808 1.192 RESID 61 (P): CB 32.100 32.100 32.137 -0.037 RESID 62 (K): HA 4.150 4.150 4.128 0.022 RESID 62 (K): C 179.040 179.040 178.379 0.661 RESID 62 (K): CA 58.690 58.690 59.203 -0.513 RESID 62 (K): CB 32.330 32.330 32.090 0.240 RESID 63 (T): N 118.760 118.760 115.453 3.307 RESID 63 (T): HA 3.880 3.880 4.102 -0.222 RESID 63 (T): C 175.480 175.480 176.241 -0.761 RESID 63 (T): CA 66.680 66.680 67.080 -0.400 RESID 63 (T): CB 68.380 68.380 68.720 -0.340 RESID 63 (T): H 7.940 7.940 7.454 0.486 RESID 64 (I): N 119.800 119.800 121.671 -1.871 RESID 64 (I): HA 3.460 3.460 3.723 -0.263 RESID 64 (I): C 176.830 176.830 177.495 -0.665 RESID 64 (I): CA 65.180 65.180 64.800 0.380 RESID 64 (I): CB 36.720 36.720 37.642 -0.922 RESID 64 (I): H 7.620 7.620 7.416 0.204 RESID 65 (D): N 118.090 118.090 120.125 -2.035 RESID 65 (D): HA 4.220 4.220 4.313 -0.093 RESID 65 (D): C 177.620 177.620 178.483 -0.863 RESID 65 (D): CA 57.910 57.910 57.372 0.538 RESID 65 (D): CB 42.150 42.150 40.050 2.100 RESID 65 (D): H 7.790 7.790 7.847 -0.057 RESID 66 (A): N 118.370 118.370 121.923 -3.553 RESID 66 (A): HA 3.950 3.950 4.139 -0.189 RESID 66 (A): C 181.140 181.140 179.635 1.505 RESID 66 (A): CA 54.970 54.970 54.827 0.143 RESID 66 (A): CB 18.670 18.670 18.533 0.137 RESID 66 (A): H 7.620 7.620 7.621 -0.001 RESID 67 (L): N 118.030 118.030 119.550 -1.520 RESID 67 (L): HA 3.950 3.950 4.009 -0.059 RESID 67 (L): C 178.210 178.210 178.206 0.004 RESID 67 (L): CA 57.420 57.420 57.782 -0.362 RESID 67 (L): CB 42.100 42.100 41.994 0.106 RESID 67 (L): H 8.180 8.180 7.464 0.716 RESID 68 (M): N 114.280 114.280 115.893 -1.613 RESID 68 (M): HA 4.260 4.260 4.152 0.108 RESID 68 (M): C 177.050 177.050 178.497 -1.447 RESID 68 (M): CA 56.990 56.990 58.136 -1.147 RESID 68 (M): CB 32.390 32.390 32.656 -0.266 RESID 68 (M): H 7.770 7.770 7.598 0.172 RESID 69 (R): N 115.480 115.480 117.342 -1.862 RESID 69 (R): HA 4.410 4.410 4.246 0.164 RESID 69 (R): C 176.480 176.480 177.148 -0.668 RESID 69 (R): CA 55.560 55.560 57.837 -2.277 RESID 69 (R): CB 30.970 30.970 31.019 -0.049 RESID 69 (R): H 7.180 7.180 7.481 -0.301 RESID 70 (I): N 119.930 119.930 119.962 -0.032 RESID 70 (I): HA 3.930 3.930 4.118 -0.188 RESID 70 (I): CA 62.270 62.270 60.644 1.627 RESID 70 (I): CB 39.050 39.050 39.176 -0.126 RESID 70 (I): H 7.070 7.070 7.658 -0.588 RESID 71 (N): HA 4.860 4.860 4.819 0.041 RESID 71 (N): C 174.190 174.190 175.280 -1.090 RESID 71 (N): CA 52.330 52.330 52.163 0.167 RESID 71 (N): CB 39.180 39.180 39.086 0.094 RESID 72 (L): N 125.700 125.700 124.416 1.284 RESID 72 (L): HA 4.610 4.610 4.303 0.307 RESID 72 (L): CA 52.410 52.410 53.788 -1.379 RESID 72 (L): CB 41.670 41.670 42.147 -0.477 RESID 72 (L): H 8.440 8.440 8.284 0.156 RESID 73 (P): HA 4.420 4.420 4.461 -0.041 RESID 73 (P): C 176.110 176.110 176.128 -0.018 RESID 73 (P): CA 62.240 62.240 62.595 -0.355 RESID 73 (P): CB 32.450 32.450 32.264 0.186 RESID 74 (A): N 123.290 123.290 124.469 -1.179 RESID 74 (A): HA 4.170 4.170 4.189 -0.019 RESID 74 (A): C 178.430 178.430 178.419 0.011 RESID 74 (A): CA 53.550 53.550 52.830 0.720 RESID 74 (A): CB 18.300 18.300 19.165 -0.865 RESID 74 (A): H 8.160 8.160 8.219 -0.059 RESID 75 (G): N 106.750 106.750 109.946 -3.196 RESID 75 (G): C 174.140 174.140 173.536 0.604 RESID 75 (G): CA 45.020 45.020 44.931 0.089 RESID 75 (G): H 8.420 8.420 8.770 -0.350 RESID 76 (V): N 120.550 120.550 119.240 1.310 RESID 76 (V): HA 4.660 4.660 4.477 0.183 RESID 76 (V): C 174.120 174.120 174.095 0.025 RESID 76 (V): CA 61.070 61.070 60.634 0.436 RESID 76 (V): CB 32.960 32.960 34.711 -1.751 RESID 76 (V): H 7.460 7.460 7.394 0.066 RESID 77 (D): N 128.070 128.070 125.352 2.718 RESID 77 (D): HA 4.970 4.970 5.071 -0.101 RESID 77 (D): C 175.020 175.020 174.514 0.506 RESID 77 (D): CA 53.550 53.550 52.885 0.665 RESID 77 (D): CB 43.840 43.840 44.414 -0.574 RESID 77 (D): H 8.950 8.950 8.330 0.620 RESID 78 (V): N 122.000 122.000 116.866 5.134 RESID 78 (V): HA 4.850 4.850 5.103 -0.253 RESID 78 (V): C 174.280 174.280 175.089 -0.809 RESID 78 (V): CA 60.720 60.720 60.079 0.641 RESID 78 (V): CB 34.600 34.600 35.145 -0.545 RESID 78 (V): H 8.460 8.460 8.282 0.178 RESID 79 (E): N 127.380 127.380 124.509 2.871 RESID 79 (E): CA 54.800 54.800 55.328 -0.527 RESID 79 (E): CB 33.610 33.610 31.378 2.232 RESID 79 (E): H 8.820 8.820 8.465 0.355 N HA C CA CB H RESID 4 (G): 1.561 ----- -0.409 -0.105 ----- -0.235 RESID 5 (Q): 0.814 -0.149 0.460 1.586 -1.088 0.420 RESID 6 (K): 0.807 0.035 -0.228 0.617 -0.030 -0.314 RESID 7 (I): -0.858 0.068 -1.265 0.464 -0.356 0.513 RESID 8 (R): 2.230 -0.041 -0.664 0.395 -0.777 -0.039 RESID 9 (I): 3.578 0.377 -0.505 0.140 -1.668 0.760 RESID 10 (K): 0.684 -0.040 -0.398 -0.473 0.426 0.453 RESID 11 (L): -0.177 0.174 0.071 -0.341 2.909 -0.157 RESID 12 (K): -1.666 0.455 -0.375 -0.424 1.022 -0.009 RESID 13 (A): -4.954 0.165 0.074 0.462 3.231 0.712 RESID 14 (Y): -1.723 0.248 -0.452 -0.436 -0.027 -0.120 RESID 15 (D): 1.378 -0.072 -0.319 -0.969 1.295 -0.561 RESID 16 (H): -1.691 -0.291 -0.509 -1.070 -1.512 -0.665 RESID 17 (E): 2.374 0.070 0.579 0.255 -0.402 -0.723 RESID 18 (L): 1.675 -0.032 2.129 -0.796 1.332 -0.682 RESID 19 (L): 2.579 -0.153 -1.705 0.297 0.906 0.565 RESID 20 (D): 0.487 0.282 1.024 0.889 -0.389 0.579 RESID 21 (E): 1.772 0.091 0.263 -0.168 0.056 0.389 RESID 22 (S): 1.283 -0.100 -1.546 1.364 -0.214 0.189 RESID 23 (A): -1.630 -0.383 -0.697 0.366 -0.389 0.701 RESID 24 (K): -2.508 -0.074 -0.080 0.054 -0.042 -0.171 RESID 25 (K): -0.436 -0.001 -0.604 -0.594 -0.309 -0.089 RESID 26 (I): -1.767 -0.344 ----- 2.347 0.059 -0.042 RESID 27 (V): -2.208 -0.087 -0.562 0.062 -0.128 -0.833 RESID 28 (E): -1.658 -0.055 1.458 0.134 0.063 -0.187 RESID 29 (V): 1.768 -0.041 0.916 0.559 0.120 0.192 RESID 30 (A): 1.405 -0.161 -0.222 0.430 -0.298 -0.272 RESID 31 (K): 0.040 0.177 2.797 1.173 -0.190 0.270 RESID 32 (S): 3.688 0.056 -0.167 1.098 -0.087 0.513 RESID 33 (T): -5.146 0.136 -1.225 -0.806 -1.554 -0.198 RESID 34 (N): -3.617 -0.092 -1.532 0.235 -1.196 -0.841 RESID 35 (S): -1.477 0.297 -0.027 -0.031 0.255 -0.017 RESID 36 (K): 2.252 -0.265 0.635 1.305 -2.752 0.187 RESID 37 (V): -6.031 0.316 -0.184 -1.118 0.780 -0.368 RESID 38 (S): 0.415 -0.071 0.129 0.030 -1.161 -0.170 RESID 39 (G): 2.660 ----- ----- -1.536 ----- 0.335 RESID 40 (P): ----- 0.326 0.038 -1.629 2.177 ----- RESID 41 (I): 2.232 0.355 ----- -0.772 2.241 0.554 RESID 42 (P): ----- 0.262 -0.160 -0.295 -0.223 ----- RESID 43 (L): -3.913 -0.031 ----- 0.483 0.382 -0.853 RESID 44 (P): ----- -0.194 0.748 1.114 -0.580 ----- RESID 45 (T): 5.920 -0.384 ----- 3.130 -2.082 0.294 RESID 46 (E): ----- ----- 0.445 ----- -8.347 ----- RESID 47 (S): 3.718 0.858 ----- -5.240 1.183 -1.178 RESID 48 (R): ----- -0.781 -0.412 2.617 -4.110 ----- RESID 49 (V): -1.231 -0.714 0.180 2.420 -0.818 -0.751 RESID 50 (H): 2.029 -0.277 1.399 0.774 0.095 -0.152 RESID 51 (K): -2.651 0.200 2.310 0.425 3.134 0.252 RESID 52 (R): 0.548 0.109 -0.157 -1.825 0.110 0.545 RESID 53 (L): -1.919 -0.145 1.333 0.442 0.254 -0.276 RESID 54 (I): -2.493 -0.086 -1.454 0.952 3.453 0.171 RESID 55 (D): -1.775 0.451 -0.153 0.067 0.660 -0.107 RESID 56 (I): -0.290 0.052 -0.676 -0.312 -1.976 0.176 RESID 57 (I): 1.694 -0.176 -0.678 0.683 -1.684 -0.856 RESID 58 (D): -0.852 0.077 ----- 0.594 -1.266 0.088 RESID 59 (P): ----- 0.033 0.598 -0.840 -0.758 ----- RESID 60 (S): 0.533 0.007 ----- 0.918 -1.054 0.122 RESID 61 (P): ----- -0.143 ----- 1.192 -0.037 ----- RESID 62 (K): ----- 0.022 0.661 -0.513 0.240 ----- RESID 63 (T): 3.307 -0.222 -0.761 -0.400 -0.340 0.486 RESID 64 (I): -1.871 -0.263 -0.665 0.380 -0.922 0.204 RESID 65 (D): -2.035 -0.093 -0.863 0.538 2.100 -0.057 RESID 66 (A): -3.553 -0.189 1.505 0.143 0.137 -0.001 RESID 67 (L): -1.520 -0.059 0.004 -0.362 0.106 0.716 RESID 68 (M): -1.613 0.108 -1.447 -1.147 -0.266 0.172 RESID 69 (R): -1.862 0.164 -0.668 -2.277 -0.049 -0.301 RESID 70 (I): -0.032 -0.188 ----- 1.627 -0.126 -0.588 RESID 71 (N): ----- 0.041 -1.090 0.167 0.094 ----- RESID 72 (L): 1.284 0.307 ----- -1.379 -0.477 0.156 RESID 73 (P): ----- -0.041 -0.018 -0.355 0.186 ----- RESID 74 (A): -1.179 -0.019 0.011 0.720 -0.865 -0.059 RESID 75 (G): -3.196 ----- 0.604 0.089 ----- -0.350 RESID 76 (V): 1.310 0.183 0.025 0.436 -1.751 0.066 RESID 77 (D): 2.718 -0.101 0.506 0.665 -0.574 0.620 RESID 78 (V): 5.134 -0.253 -0.809 0.641 -0.545 0.178 RESID 79 (E): 2.871 ----- ----- -0.527 2.232 0.355 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 66 Average Difference: 0.042 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 79 Average Difference: -0.023 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 65 Average Difference: 0.063 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 76 Average Difference: -0.124 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.640 ppm Count: 73 Average Difference: 0.167 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 66 Average Difference: 0.004 +/- 0.457 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.359 0.041 RESID 3 (G): CA 45.570 45.570 44.184 1.386 RESID 4 (G): N 109.110 109.110 106.154 2.956 RESID 4 (G): C 174.070 174.070 174.301 -0.231 RESID 4 (G): CA 45.410 45.410 44.867 0.543 RESID 4 (G): H 8.380 8.380 8.702 -0.322 RESID 5 (Q): N 119.810 119.810 119.688 0.122 RESID 5 (Q): HA 4.470 4.470 4.566 -0.096 RESID 5 (Q): C 174.980 174.980 174.443 0.537 RESID 5 (Q): CA 56.300 56.300 54.912 1.388 RESID 5 (Q): CB 30.080 30.080 30.838 -0.758 RESID 5 (Q): H 8.280 8.280 8.166 0.114 RESID 6 (K): N 120.240 120.240 119.081 1.159 RESID 6 (K): HA 5.080 5.080 5.317 -0.237 RESID 6 (K): C 175.110 175.110 175.153 -0.043 RESID 6 (K): CA 55.330 55.330 54.627 0.703 RESID 6 (K): CB 35.450 35.450 35.637 -0.187 RESID 6 (K): H 8.080 8.080 8.315 -0.235 RESID 7 (I): N 120.690 120.690 123.163 -2.473 RESID 7 (I): HA 4.540 4.540 4.388 0.152 RESID 7 (I): C 173.880 173.880 175.001 -1.121 RESID 7 (I): CA 60.520 60.520 60.119 0.401 RESID 7 (I): CB 40.830 40.830 41.049 -0.219 RESID 7 (I): H 8.770 8.770 8.580 0.190 RESID 8 (R): N 127.060 127.060 124.993 2.067 RESID 8 (R): HA 5.330 5.330 5.250 0.080 RESID 8 (R): C 174.690 174.690 175.343 -0.653 RESID 8 (R): CA 55.070 55.070 54.775 0.295 RESID 8 (R): CB 32.370 32.370 32.989 -0.619 RESID 8 (R): H 8.480 8.480 8.504 -0.024 RESID 9 (I): N 127.670 127.670 124.664 3.006 RESID 9 (I): HA 4.800 4.800 4.439 0.361 RESID 9 (I): C 174.380 174.380 174.817 -0.437 RESID 9 (I): CA 60.240 60.240 60.190 0.051 RESID 9 (I): CB 39.860 39.860 41.742 -1.882 RESID 9 (I): H 9.540 9.540 8.681 0.859 RESID 10 (K): N 127.240 127.240 126.398 0.842 RESID 10 (K): HA 5.220 5.220 5.365 -0.145 RESID 10 (K): C 175.130 175.130 175.685 -0.555 RESID 10 (K): CA 54.760 54.760 55.011 -0.251 RESID 10 (K): CB 34.940 34.940 34.661 0.279 RESID 10 (K): H 9.050 9.050 8.574 0.476 RESID 11 (L): N 124.480 124.480 124.276 0.204 RESID 11 (L): HA 5.450 5.450 5.267 0.183 RESID 11 (L): C 176.000 176.000 176.069 -0.069 RESID 11 (L): CA 53.320 53.320 53.745 -0.425 RESID 11 (L): CB 46.960 46.960 43.809 3.151 RESID 11 (L): H 8.790 8.790 8.383 0.407 RESID 12 (K): N 119.690 119.690 121.186 -1.496 RESID 12 (K): HA 5.570 5.570 5.518 0.052 RESID 12 (K): C 174.610 174.610 175.215 -0.605 RESID 12 (K): CA 54.600 54.600 54.664 -0.064 RESID 12 (K): CB 36.480 36.480 36.158 0.322 RESID 12 (K): H 8.550 8.550 8.412 0.139 RESID 13 (A): N 120.780 120.780 126.008 -5.228 RESID 13 (A): HA 4.720 4.720 5.096 -0.376 RESID 13 (A): C 176.120 176.120 176.235 -0.115 RESID 13 (A): CA 52.230 52.230 51.706 0.523 RESID 13 (A): CB 24.780 24.780 22.134 2.646 RESID 13 (A): H 8.740 8.740 8.153 0.587 RESID 14 (Y): N 117.810 117.810 123.407 -5.597 RESID 14 (Y): HA 4.920 4.920 4.309 0.611 RESID 14 (Y): C 175.960 175.960 175.337 0.623 RESID 14 (Y): CA 59.790 59.790 61.536 -1.746 RESID 14 (Y): CB 38.840 38.840 39.116 -0.276 RESID 14 (Y): H 8.670 8.670 8.697 -0.027 RESID 15 (D): N 118.650 118.650 115.843 2.807 RESID 15 (D): HA 4.890 4.890 4.767 0.123 RESID 15 (D): C 175.980 175.980 176.691 -0.711 RESID 15 (D): CA 52.830 52.830 54.388 -1.558 RESID 15 (D): CB 42.420 42.420 41.298 1.122 RESID 15 (D): H 7.390 7.390 7.932 -0.542 RESID 16 (H): N 124.080 124.080 125.674 -1.594 RESID 16 (H): HA 3.830 3.830 4.092 -0.262 RESID 16 (H): C 176.000 176.000 176.337 -0.337 RESID 16 (H): CA 59.190 59.190 59.999 -0.809 RESID 16 (H): CB 29.030 29.030 30.504 -1.474 RESID 16 (H): H 8.190 8.190 8.653 -0.463 RESID 17 (E): N 121.830 121.830 120.579 1.251 RESID 17 (E): HA 4.040 4.040 4.001 0.039 RESID 17 (E): C 179.540 179.540 178.887 0.653 RESID 17 (E): CA 59.520 59.520 59.248 0.272 RESID 17 (E): CB 29.020 29.020 28.674 0.346 RESID 17 (E): H 7.740 7.740 8.710 -0.970 RESID 18 (L): N 121.120 121.120 118.535 2.585 RESID 18 (L): HA 4.030 4.030 4.071 -0.041 RESID 18 (L): C 180.600 180.600 179.178 1.422 RESID 18 (L): CA 57.050 57.050 57.273 -0.223 RESID 18 (L): CB 42.390 42.390 41.555 0.835 RESID 18 (L): H 7.510 7.510 8.061 -0.551 RESID 19 (L): N 121.190 121.190 121.017 0.173 RESID 19 (L): HA 3.750 3.750 3.842 -0.092 RESID 19 (L): C 177.580 177.580 178.001 -0.421 RESID 19 (L): CA 57.950 57.950 58.042 -0.092 RESID 19 (L): CB 42.100 42.100 41.787 0.313 RESID 19 (L): H 7.780 7.780 7.474 0.306 RESID 20 (D): N 119.750 119.750 119.259 0.491 RESID 20 (D): HA 4.490 4.490 4.143 0.347 RESID 20 (D): C 179.450 179.450 177.949 1.501 RESID 20 (D): CA 58.070 58.070 57.403 0.667 RESID 20 (D): CB 40.130 40.130 40.425 -0.295 RESID 20 (D): H 8.150 8.150 7.999 0.151 RESID 21 (E): N 120.710 120.710 119.760 0.950 RESID 21 (E): HA 4.080 4.080 3.984 0.096 RESID 21 (E): C 179.370 179.370 178.915 0.455 RESID 21 (E): CA 59.210 59.210 59.684 -0.474 RESID 21 (E): CB 29.650 29.650 29.649 0.001 RESID 21 (E): H 8.050 8.050 7.720 0.330 RESID 22 (S): N 116.150 116.150 116.643 -0.493 RESID 22 (S): HA 4.090 4.090 4.119 -0.029 RESID 22 (S): C 175.000 175.000 176.721 -1.721 RESID 22 (S): CA 62.900 62.900 62.014 0.886 RESID 22 (S): CB 62.900 62.900 62.922 -0.022 RESID 22 (S): H 7.950 7.950 7.918 0.032 RESID 23 (A): N 123.240 123.240 123.944 -0.704 RESID 23 (A): HA 3.760 3.760 4.113 -0.353 RESID 23 (A): C 178.540 178.540 179.106 -0.566 RESID 23 (A): CA 55.190 55.190 55.079 0.111 RESID 23 (A): CB 17.870 17.870 18.279 -0.409 RESID 23 (A): H 8.560 8.560 8.460 0.100 RESID 24 (K): N 116.780 116.780 119.040 -2.260 RESID 24 (K): HA 3.840 3.840 3.917 -0.077 RESID 24 (K): C 178.720 178.720 178.355 0.365 RESID 24 (K): CA 59.940 59.940 59.692 0.248 RESID 24 (K): CB 32.250 32.250 32.289 -0.039 RESID 24 (K): H 7.750 7.750 8.315 -0.565 RESID 25 (K): N 118.950 118.950 119.961 -1.011 RESID 25 (K): HA 4.040 4.040 4.023 0.017 RESID 25 (K): C 178.720 178.720 179.087 -0.367 RESID 25 (K): CA 59.000 59.000 59.643 -0.643 RESID 25 (K): CB 32.120 32.120 32.398 -0.278 RESID 25 (K): H 7.580 7.580 8.047 -0.467 RESID 26 (I): N 118.310 118.310 119.625 -1.315 RESID 26 (I): HA 3.470 3.470 3.816 -0.346 RESID 26 (I): CA 65.060 65.060 63.475 1.585 RESID 26 (I): CB 36.720 36.720 36.787 -0.067 RESID 26 (I): H 7.610 7.610 7.838 -0.228 RESID 27 (V): N 118.900 118.900 121.307 -2.407 RESID 27 (V): HA 3.390 3.390 3.508 -0.118 RESID 27 (V): C 177.550 177.550 178.420 -0.870 RESID 27 (V): CA 67.630 67.630 67.640 -0.010 RESID 27 (V): CB 31.420 31.420 31.036 0.384 RESID 27 (V): H 7.950 7.950 8.547 -0.597 RESID 28 (E): N 118.800 118.800 119.721 -0.921 RESID 28 (E): HA 3.980 3.980 4.043 -0.063 RESID 28 (E): C 180.130 180.130 179.427 0.703 RESID 28 (E): CA 59.740 59.740 59.474 0.267 RESID 28 (E): CB 29.380 29.380 29.191 0.189 RESID 28 (E): H 8.180 8.180 8.397 -0.217 RESID 29 (V): N 120.730 120.730 119.511 1.219 RESID 29 (V): HA 3.710 3.710 3.829 -0.119 RESID 29 (V): C 179.240 179.240 178.502 0.738 RESID 29 (V): CA 66.290 66.290 65.306 0.983 RESID 29 (V): CB 31.420 31.420 30.860 0.560 RESID 29 (V): H 8.120 8.120 7.879 0.241 RESID 30 (A): N 123.770 123.770 123.286 0.484 RESID 30 (A): HA 3.880 3.880 3.994 -0.114 RESID 30 (A): C 179.630 179.630 180.048 -0.418 RESID 30 (A): CA 55.560 55.560 55.292 0.268 RESID 30 (A): CB 18.000 18.000 18.572 -0.572 RESID 30 (A): H 8.310 8.310 8.772 -0.462 RESID 31 (K): N 118.260 118.260 117.952 0.308 RESID 31 (K): HA 4.200 4.200 4.035 0.165 RESID 31 (K): C 180.710 180.710 178.275 2.435 RESID 31 (K): CA 59.910 59.910 58.914 0.995 RESID 31 (K): CB 32.270 32.270 32.394 -0.124 RESID 31 (K): H 8.710 8.710 8.355 0.355 RESID 32 (S): N 115.760 115.760 111.543 4.217 RESID 32 (S): HA 4.380 4.380 4.247 0.133 RESID 32 (S): C 175.120 175.120 175.081 0.039 RESID 32 (S): CA 61.300 61.300 60.361 0.939 RESID 32 (S): CB 63.220 63.220 63.265 -0.045 RESID 32 (S): H 8.310 8.310 7.749 0.561 RESID 33 (T): N 108.990 108.990 113.648 -4.658 RESID 33 (T): HA 4.490 4.490 4.395 0.095 RESID 33 (T): C 173.390 173.390 175.345 -1.955 RESID 33 (T): CA 60.910 60.910 61.357 -0.447 RESID 33 (T): CB 68.860 68.860 70.697 -1.837 RESID 33 (T): H 7.330 7.330 7.529 -0.199 RESID 34 (N): N 115.250 115.250 118.560 -3.310 RESID 34 (N): HA 4.450 4.450 4.467 -0.017 RESID 34 (N): C 174.490 174.490 176.417 -1.927 RESID 34 (N): CA 54.800 54.800 54.946 -0.146 RESID 34 (N): CB 37.160 37.160 38.111 -0.951 RESID 34 (N): H 7.910 7.910 8.769 -0.859 RESID 35 (S): N 113.160 113.160 115.968 -2.808 RESID 35 (S): HA 4.830 4.830 4.598 0.232 RESID 35 (S): C 173.250 173.250 174.235 -0.985 RESID 35 (S): CA 58.550 58.550 59.037 -0.487 RESID 35 (S): CB 64.910 64.910 64.178 0.732 RESID 35 (S): H 7.800 7.800 7.587 0.213 RESID 36 (K): N 123.770 123.770 121.107 2.663 RESID 36 (K): HA 4.420 4.420 4.688 -0.268 RESID 36 (K): C 175.270 175.270 175.131 0.139 RESID 36 (K): CA 56.290 56.290 54.073 2.217 RESID 36 (K): CB 33.390 33.390 35.269 -1.879 RESID 36 (K): H 8.390 8.390 8.653 -0.263 RESID 37 (V): N 119.710 119.710 122.678 -2.968 RESID 37 (V): HA 5.010 5.010 4.816 0.194 RESID 37 (V): C 175.120 175.120 175.047 0.073 RESID 37 (V): CA 59.800 59.800 60.086 -0.286 RESID 37 (V): CB 35.260 35.260 34.540 0.720 RESID 37 (V): H 8.130 8.130 8.506 -0.376 RESID 38 (S): N 121.650 121.650 118.992 2.658 RESID 38 (S): HA 4.810 4.810 4.883 -0.073 RESID 38 (S): C 173.290 173.290 173.343 -0.053 RESID 38 (S): CA 56.930 56.930 56.397 0.534 RESID 38 (S): CB 64.420 64.420 64.283 0.137 RESID 38 (S): H 9.060 9.060 9.076 -0.016 RESID 39 (G): N 112.740 112.740 113.127 -0.387 RESID 39 (G): CA 43.180 43.180 44.511 -1.331 RESID 39 (G): H 8.430 8.430 8.446 -0.016 RESID 40 (P): HA 4.760 4.760 4.467 0.293 RESID 40 (P): C 175.760 175.760 176.187 -0.427 RESID 40 (P): CA 61.350 61.350 62.828 -1.478 RESID 40 (P): CB 34.780 34.780 32.346 2.433 RESID 41 (I): N 125.440 125.440 123.163 2.277 RESID 41 (I): HA 4.750 4.750 4.455 0.295 RESID 41 (I): CA 57.700 57.700 58.586 -0.886 RESID 41 (I): CB 40.570 40.570 38.515 2.055 RESID 41 (I): H 9.560 9.560 8.979 0.581 RESID 42 (P): HA 4.820 4.820 4.573 0.247 RESID 42 (P): C 175.600 175.600 175.839 -0.239 RESID 42 (P): CA 62.720 62.720 62.995 -0.275 RESID 42 (P): CB 31.740 31.740 32.253 -0.513 RESID 43 (L): N 123.010 123.010 125.100 -2.090 RESID 43 (L): HA 4.830 4.830 4.869 -0.039 RESID 43 (L): CA 51.960 51.960 51.660 0.300 RESID 43 (L): CB 42.460 42.460 43.395 -0.936 RESID 43 (L): H 7.230 7.230 8.090 -0.860 RESID 44 (P): HA 4.370 4.370 4.501 -0.131 RESID 44 (P): C 176.620 176.620 175.909 0.711 RESID 44 (P): CA 63.660 63.660 63.016 0.644 RESID 44 (P): CB 31.780 31.780 32.086 -0.306 RESID 45 (T): N 121.280 121.280 117.123 4.157 RESID 45 (T): HA 4.380 4.380 4.335 0.045 RESID 45 (T): CA 63.240 63.240 62.166 1.074 RESID 45 (T): CB 69.520 69.520 70.259 -0.739 RESID 45 (T): H 8.360 8.360 8.136 0.224 RESID 46 (E): C 176.830 176.830 176.500 0.330 RESID 46 (E): CB 24.950 24.950 31.418 -6.468 RESID 47 (S): N 121.430 121.430 121.831 -0.401 RESID 47 (S): HA 4.910 4.910 4.024 0.886 RESID 47 (S): CA 55.810 55.810 60.909 -5.099 RESID 47 (S): CB 64.100 64.100 62.594 1.506 RESID 47 (S): H 7.820 7.820 9.211 -1.391 RESID 48 (R): HA 3.650 3.650 4.298 -0.648 RESID 48 (R): C 173.650 173.650 174.009 -0.359 RESID 48 (R): CA 58.000 58.000 55.316 2.684 RESID 48 (R): CB 28.170 28.170 32.002 -3.832 RESID 49 (V): N 119.480 119.480 119.783 -0.303 RESID 49 (V): HA 3.530 3.530 4.253 -0.723 RESID 49 (V): C 174.680 174.680 174.295 0.385 RESID 49 (V): CA 62.880 62.880 60.808 2.072 RESID 49 (V): CB 32.030 32.030 34.215 -2.186 RESID 49 (V): H 7.700 7.700 8.360 -0.660 RESID 50 (H): N 128.530 128.530 125.839 2.691 RESID 50 (H): HA 4.720 4.720 4.899 -0.178 RESID 50 (H): C 175.470 175.470 173.981 1.489 RESID 50 (H): CA 55.380 55.380 55.438 -0.058 RESID 50 (H): CB 32.950 32.950 32.351 0.599 RESID 50 (H): H 8.350 8.350 8.260 0.090 RESID 51 (K): N 117.460 117.460 119.683 -2.223 RESID 51 (K): HA 5.770 5.770 5.709 0.061 RESID 51 (K): C 177.900 177.900 175.485 2.415 RESID 51 (K): CA 55.210 55.210 55.174 0.036 RESID 51 (K): CB 39.360 39.360 36.452 2.908 RESID 51 (K): H 8.940 8.940 8.738 0.202 RESID 52 (R): N 120.830 120.830 120.516 0.314 RESID 52 (R): HA 5.240 5.240 5.103 0.137 RESID 52 (R): C 173.860 173.860 174.219 -0.359 RESID 52 (R): CA 53.070 53.070 54.714 -1.644 RESID 52 (R): CB 34.830 34.830 34.645 0.185 RESID 52 (R): H 8.990 8.990 8.421 0.569 RESID 53 (L): N 122.250 122.250 122.965 -0.715 RESID 53 (L): HA 5.440 5.440 5.059 0.381 RESID 53 (L): C 176.140 176.140 174.689 1.451 RESID 53 (L): CA 53.800 53.800 53.839 -0.039 RESID 53 (L): CB 46.410 46.410 46.128 0.282 RESID 53 (L): H 8.880 8.880 9.175 -0.295 RESID 54 (I): N 124.790 124.790 127.555 -2.765 RESID 54 (I): HA 4.420 4.420 4.600 -0.180 RESID 54 (I): C 173.160 173.160 174.608 -1.448 RESID 54 (I): CA 61.420 61.420 60.229 1.191 RESID 54 (I): CB 43.480 43.480 40.105 3.375 RESID 54 (I): H 9.280 9.280 8.992 0.288 RESID 55 (D): N 126.260 126.260 128.261 -2.001 RESID 55 (D): HA 5.800 5.800 5.171 0.629 RESID 55 (D): C 175.300 175.300 175.386 -0.086 RESID 55 (D): CA 53.120 53.120 53.276 -0.156 RESID 55 (D): CB 43.530 43.530 42.740 0.789 RESID 55 (D): H 8.560 8.560 8.520 0.040 RESID 56 (I): N 122.260 122.260 121.725 0.535 RESID 56 (I): HA 4.620 4.620 4.729 -0.109 RESID 56 (I): C 174.610 174.610 175.381 -0.771 RESID 56 (I): CA 60.160 60.160 60.316 -0.156 RESID 56 (I): CB 38.520 38.520 40.739 -2.219 RESID 56 (I): H 9.100 9.100 8.662 0.438 RESID 57 (I): N 128.860 128.860 127.462 1.398 RESID 57 (I): HA 4.200 4.200 4.436 -0.236 RESID 57 (I): C 174.350 174.350 175.496 -1.146 RESID 57 (I): CA 60.810 60.810 60.100 0.710 RESID 57 (I): CB 39.300 39.300 40.935 -1.635 RESID 57 (I): H 8.480 8.480 9.241 -0.761 RESID 58 (D): N 122.140 122.140 122.938 -0.798 RESID 58 (D): HA 4.450 4.450 4.407 0.043 RESID 58 (D): CA 55.110 55.110 54.623 0.487 RESID 58 (D): CB 39.500 39.500 40.552 -1.052 RESID 58 (D): H 8.760 8.760 8.284 0.476 RESID 59 (P): HA 4.430 4.430 4.411 0.019 RESID 59 (P): C 176.690 176.690 176.285 0.405 RESID 59 (P): CA 62.260 62.260 62.922 -0.662 RESID 59 (P): CB 31.590 31.590 32.510 -0.920 RESID 60 (S): N 117.890 117.890 117.475 0.415 RESID 60 (S): HA 4.920 4.920 5.040 -0.120 RESID 60 (S): CA 56.020 56.020 55.526 0.494 RESID 60 (S): CB 64.140 64.140 64.626 -0.486 RESID 60 (S): H 8.050 8.050 7.817 0.233 RESID 61 (P): HA 4.240 4.240 4.368 -0.128 RESID 61 (P): CA 66.000 66.000 64.760 1.240 RESID 61 (P): CB 32.100 32.100 31.842 0.258 RESID 62 (K): HA 4.150 4.150 4.164 -0.014 RESID 62 (K): C 179.040 179.040 178.827 0.213 RESID 62 (K): CA 58.690 58.690 59.505 -0.815 RESID 62 (K): CB 32.330 32.330 31.915 0.415 RESID 63 (T): N 118.760 118.760 116.613 2.147 RESID 63 (T): HA 3.880 3.880 4.112 -0.232 RESID 63 (T): C 175.480 175.480 176.005 -0.525 RESID 63 (T): CA 66.680 66.680 67.276 -0.596 RESID 63 (T): CB 68.380 68.380 68.701 -0.321 RESID 63 (T): H 7.940 7.940 7.466 0.474 RESID 64 (I): N 119.800 119.800 121.924 -2.124 RESID 64 (I): HA 3.460 3.460 3.588 -0.128 RESID 64 (I): C 176.830 176.830 177.352 -0.522 RESID 64 (I): CA 65.180 65.180 65.390 -0.210 RESID 64 (I): CB 36.720 36.720 37.556 -0.836 RESID 64 (I): H 7.620 7.620 7.446 0.174 RESID 65 (D): N 118.090 118.090 119.999 -1.909 RESID 65 (D): HA 4.220 4.220 4.327 -0.107 RESID 65 (D): C 177.620 177.620 178.538 -0.918 RESID 65 (D): CA 57.910 57.910 57.367 0.543 RESID 65 (D): CB 42.150 42.150 40.050 2.100 RESID 65 (D): H 7.790 7.790 7.835 -0.045 RESID 66 (A): N 118.370 118.370 122.180 -3.810 RESID 66 (A): HA 3.950 3.950 4.135 -0.185 RESID 66 (A): C 181.140 181.140 179.725 1.415 RESID 66 (A): CA 54.970 54.970 54.858 0.112 RESID 66 (A): CB 18.670 18.670 18.564 0.106 RESID 66 (A): H 7.620 7.620 7.615 0.005 RESID 67 (L): N 118.030 118.030 119.785 -1.755 RESID 67 (L): HA 3.950 3.950 4.031 -0.081 RESID 67 (L): C 178.210 178.210 178.328 -0.118 RESID 67 (L): CA 57.420 57.420 57.688 -0.268 RESID 67 (L): CB 42.100 42.100 41.840 0.260 RESID 67 (L): H 8.180 8.180 7.810 0.370 RESID 68 (M): N 114.280 114.280 116.114 -1.834 RESID 68 (M): HA 4.260 4.260 4.151 0.109 RESID 68 (M): C 177.050 177.050 178.492 -1.442 RESID 68 (M): CA 56.990 56.990 58.093 -1.103 RESID 68 (M): CB 32.390 32.390 32.601 -0.211 RESID 68 (M): H 7.770 7.770 7.803 -0.033 RESID 69 (R): N 115.480 115.480 117.433 -1.953 RESID 69 (R): HA 4.410 4.410 4.256 0.154 RESID 69 (R): C 176.480 176.480 177.042 -0.562 RESID 69 (R): CA 55.560 55.560 57.838 -2.278 RESID 69 (R): CB 30.970 30.970 31.084 -0.114 RESID 69 (R): H 7.180 7.180 7.497 -0.317 RESID 70 (I): N 119.930 119.930 119.442 0.488 RESID 70 (I): HA 3.930 3.930 4.130 -0.200 RESID 70 (I): CA 62.270 62.270 60.472 1.798 RESID 70 (I): CB 39.050 39.050 39.211 -0.161 RESID 70 (I): H 7.070 7.070 7.510 -0.440 RESID 71 (N): HA 4.860 4.860 4.829 0.031 RESID 71 (N): C 174.190 174.190 175.231 -1.041 RESID 71 (N): CA 52.330 52.330 51.987 0.343 RESID 71 (N): CB 39.180 39.180 39.817 -0.637 RESID 72 (L): N 125.700 125.700 125.108 0.592 RESID 72 (L): HA 4.610 4.610 4.299 0.311 RESID 72 (L): CA 52.410 52.410 54.167 -1.757 RESID 72 (L): CB 41.670 41.670 42.135 -0.465 RESID 72 (L): H 8.440 8.440 8.423 0.017 RESID 73 (P): HA 4.420 4.420 4.444 -0.024 RESID 73 (P): C 176.110 176.110 176.035 0.075 RESID 73 (P): CA 62.240 62.240 62.370 -0.130 RESID 73 (P): CB 32.450 32.450 32.487 -0.037 RESID 74 (A): N 123.290 123.290 123.446 -0.156 RESID 74 (A): HA 4.170 4.170 4.091 0.079 RESID 74 (A): C 178.430 178.430 178.815 -0.385 RESID 74 (A): CA 53.550 53.550 53.053 0.497 RESID 74 (A): CB 18.300 18.300 18.738 -0.438 RESID 74 (A): H 8.160 8.160 8.219 -0.059 RESID 75 (G): N 106.750 106.750 108.769 -2.019 RESID 75 (G): C 174.140 174.140 173.396 0.744 RESID 75 (G): CA 45.020 45.020 45.223 -0.203 RESID 75 (G): H 8.420 8.420 8.543 -0.123 RESID 76 (V): N 120.550 120.550 118.690 1.860 RESID 76 (V): HA 4.660 4.660 5.189 -0.529 RESID 76 (V): C 174.120 174.120 174.430 -0.310 RESID 76 (V): CA 61.070 61.070 60.410 0.660 RESID 76 (V): CB 32.960 32.960 34.973 -2.013 RESID 76 (V): H 7.460 7.460 7.333 0.127 RESID 77 (D): N 128.070 128.070 125.315 2.755 RESID 77 (D): HA 4.970 4.970 4.973 -0.003 RESID 77 (D): C 175.020 175.020 174.364 0.656 RESID 77 (D): CA 53.550 53.550 52.201 1.349 RESID 77 (D): CB 43.840 43.840 44.169 -0.328 RESID 77 (D): H 8.950 8.950 8.881 0.069 RESID 78 (V): N 122.000 122.000 120.849 1.151 RESID 78 (V): HA 4.850 4.850 4.841 0.009 RESID 78 (V): C 174.280 174.280 175.374 -1.094 RESID 78 (V): CA 60.720 60.720 60.556 0.165 RESID 78 (V): CB 34.600 34.600 35.881 -1.281 RESID 78 (V): H 8.460 8.460 8.395 0.065 RESID 79 (E): N 127.380 127.380 124.462 2.918 RESID 79 (E): CA 54.800 54.800 55.139 -0.339 RESID 79 (E): CB 33.610 33.610 32.017 1.593 RESID 79 (E): H 8.820 8.820 8.397 0.423 N HA C CA CB H RESID 4 (G): 2.956 ----- -0.231 0.543 ----- -0.322 RESID 5 (Q): 0.122 -0.096 0.537 1.388 -0.758 0.114 RESID 6 (K): 1.159 -0.237 -0.043 0.703 -0.187 -0.235 RESID 7 (I): -2.473 0.152 -1.121 0.401 -0.219 0.190 RESID 8 (R): 2.067 0.080 -0.653 0.295 -0.619 -0.024 RESID 9 (I): 3.006 0.361 -0.437 0.051 -1.882 0.859 RESID 10 (K): 0.842 -0.145 -0.555 -0.251 0.279 0.476 RESID 11 (L): 0.204 0.183 -0.069 -0.425 3.151 0.407 RESID 12 (K): -1.496 0.052 -0.605 -0.064 0.322 0.139 RESID 13 (A): -5.228 -0.376 -0.115 0.523 2.646 0.587 RESID 14 (Y): -5.597 0.611 0.623 -1.746 -0.276 -0.027 RESID 15 (D): 2.807 0.123 -0.711 -1.558 1.122 -0.542 RESID 16 (H): -1.594 -0.262 -0.337 -0.809 -1.474 -0.463 RESID 17 (E): 1.251 0.039 0.653 0.272 0.346 -0.970 RESID 18 (L): 2.585 -0.041 1.422 -0.223 0.835 -0.551 RESID 19 (L): 0.173 -0.092 -0.421 -0.092 0.313 0.306 RESID 20 (D): 0.491 0.347 1.501 0.667 -0.295 0.151 RESID 21 (E): 0.950 0.096 0.455 -0.474 0.001 0.330 RESID 22 (S): -0.493 -0.029 -1.721 0.886 -0.022 0.032 RESID 23 (A): -0.704 -0.353 -0.566 0.111 -0.409 0.100 RESID 24 (K): -2.260 -0.077 0.365 0.248 -0.039 -0.565 RESID 25 (K): -1.011 0.017 -0.367 -0.643 -0.278 -0.467 RESID 26 (I): -1.315 -0.346 ----- 1.585 -0.067 -0.228 RESID 27 (V): -2.407 -0.118 -0.870 -0.010 0.384 -0.597 RESID 28 (E): -0.921 -0.063 0.703 0.267 0.189 -0.217 RESID 29 (V): 1.219 -0.119 0.738 0.983 0.560 0.241 RESID 30 (A): 0.484 -0.114 -0.418 0.268 -0.572 -0.462 RESID 31 (K): 0.308 0.165 2.435 0.995 -0.124 0.355 RESID 32 (S): 4.217 0.133 0.039 0.939 -0.045 0.561 RESID 33 (T): -4.658 0.095 -1.955 -0.447 -1.837 -0.199 RESID 34 (N): -3.310 -0.017 -1.927 -0.146 -0.951 -0.859 RESID 35 (S): -2.808 0.232 -0.985 -0.487 0.732 0.213 RESID 36 (K): 2.663 -0.268 0.139 2.217 -1.879 -0.263 RESID 37 (V): -2.968 0.194 0.073 -0.286 0.720 -0.376 RESID 38 (S): 2.658 -0.073 -0.053 0.534 0.137 -0.016 RESID 39 (G): -0.387 ----- ----- -1.331 ----- -0.016 RESID 40 (P): ----- 0.293 -0.427 -1.478 2.433 ----- RESID 41 (I): 2.277 0.295 ----- -0.886 2.055 0.581 RESID 42 (P): ----- 0.247 -0.239 -0.275 -0.513 ----- RESID 43 (L): -2.090 -0.039 ----- 0.300 -0.936 -0.860 RESID 44 (P): ----- -0.131 0.711 0.644 -0.306 ----- RESID 45 (T): 4.157 0.045 ----- 1.074 -0.739 0.224 RESID 46 (E): ----- ----- 0.330 ----- -6.468 ----- RESID 47 (S): -0.401 0.886 ----- -5.099 1.506 -1.391 RESID 48 (R): ----- -0.648 -0.359 2.684 -3.832 ----- RESID 49 (V): -0.303 -0.723 0.385 2.072 -2.186 -0.660 RESID 50 (H): 2.691 -0.178 1.489 -0.058 0.599 0.090 RESID 51 (K): -2.223 0.061 2.415 0.036 2.908 0.202 RESID 52 (R): 0.314 0.137 -0.359 -1.644 0.185 0.569 RESID 53 (L): -0.715 0.381 1.451 -0.039 0.282 -0.295 RESID 54 (I): -2.765 -0.180 -1.448 1.191 3.375 0.288 RESID 55 (D): -2.001 0.629 -0.086 -0.156 0.789 0.040 RESID 56 (I): 0.535 -0.109 -0.771 -0.156 -2.219 0.438 RESID 57 (I): 1.398 -0.236 -1.146 0.710 -1.635 -0.761 RESID 58 (D): -0.798 0.043 ----- 0.487 -1.052 0.476 RESID 59 (P): ----- 0.019 0.405 -0.662 -0.920 ----- RESID 60 (S): 0.415 -0.120 ----- 0.494 -0.486 0.233 RESID 61 (P): ----- -0.128 ----- 1.240 0.258 ----- RESID 62 (K): ----- -0.014 0.213 -0.815 0.415 ----- RESID 63 (T): 2.147 -0.232 -0.525 -0.596 -0.321 0.474 RESID 64 (I): -2.124 -0.128 -0.522 -0.210 -0.836 0.174 RESID 65 (D): -1.909 -0.107 -0.918 0.543 2.100 -0.045 RESID 66 (A): -3.810 -0.185 1.415 0.112 0.106 0.005 RESID 67 (L): -1.755 -0.081 -0.118 -0.268 0.260 0.370 RESID 68 (M): -1.834 0.109 -1.442 -1.103 -0.211 -0.033 RESID 69 (R): -1.953 0.154 -0.562 -2.278 -0.114 -0.317 RESID 70 (I): 0.488 -0.200 ----- 1.798 -0.161 -0.440 RESID 71 (N): ----- 0.031 -1.041 0.343 -0.637 ----- RESID 72 (L): 0.592 0.311 ----- -1.757 -0.465 0.017 RESID 73 (P): ----- -0.024 0.075 -0.130 -0.037 ----- RESID 74 (A): -0.156 0.079 -0.385 0.497 -0.438 -0.059 RESID 75 (G): -2.019 ----- 0.744 -0.203 ----- -0.123 RESID 76 (V): 1.860 -0.529 -0.310 0.660 -2.013 0.127 RESID 77 (D): 2.755 -0.003 0.656 1.349 -0.328 0.069 RESID 78 (V): 1.151 0.009 -1.094 0.165 -1.281 0.065 RESID 79 (E): 2.918 ----- ----- -0.339 1.593 0.423 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 66 Average Difference: 0.191 +/- 2.235 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 79 Average Difference: -0.025 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 65 Average Difference: 0.091 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 76 Average Difference: -0.059 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 73 Average Difference: 0.130 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 66 Average Difference: 0.037 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.517 -1.117 RESID 3 (G): CA 45.570 45.570 44.957 0.613 RESID 4 (G): N 109.110 109.110 110.640 -1.530 RESID 4 (G): C 174.070 174.070 174.538 -0.468 RESID 4 (G): CA 45.410 45.410 45.895 -0.485 RESID 4 (G): H 8.380 8.380 8.677 -0.297 RESID 5 (Q): N 119.810 119.810 118.761 1.049 RESID 5 (Q): HA 4.470 4.470 4.605 -0.135 RESID 5 (Q): C 174.980 174.980 174.290 0.690 RESID 5 (Q): CA 56.300 56.300 54.718 1.582 RESID 5 (Q): CB 30.080 30.080 30.430 -0.350 RESID 5 (Q): H 8.280 8.280 7.841 0.439 RESID 6 (K): N 120.240 120.240 118.620 1.620 RESID 6 (K): HA 5.080 5.080 4.889 0.191 RESID 6 (K): C 175.110 175.110 175.181 -0.071 RESID 6 (K): CA 55.330 55.330 54.650 0.680 RESID 6 (K): CB 35.450 35.450 35.383 0.067 RESID 6 (K): H 8.080 8.080 8.201 -0.121 RESID 7 (I): N 120.690 120.690 121.645 -0.955 RESID 7 (I): HA 4.540 4.540 4.410 0.130 RESID 7 (I): C 173.880 173.880 174.857 -0.977 RESID 7 (I): CA 60.520 60.520 60.183 0.337 RESID 7 (I): CB 40.830 40.830 41.445 -0.615 RESID 7 (I): H 8.770 8.770 8.711 0.059 RESID 8 (R): N 127.060 127.060 125.113 1.947 RESID 8 (R): HA 5.330 5.330 5.153 0.177 RESID 8 (R): C 174.690 174.690 175.310 -0.620 RESID 8 (R): CA 55.070 55.070 54.919 0.151 RESID 8 (R): CB 32.370 32.370 32.967 -0.597 RESID 8 (R): H 8.480 8.480 8.562 -0.082 RESID 9 (I): N 127.670 127.670 124.444 3.226 RESID 9 (I): HA 4.800 4.800 4.430 0.370 RESID 9 (I): C 174.380 174.380 174.851 -0.471 RESID 9 (I): CA 60.240 60.240 58.111 2.129 RESID 9 (I): CB 39.860 39.860 39.607 0.253 RESID 9 (I): H 9.540 9.540 9.031 0.509 RESID 10 (K): N 127.240 127.240 127.020 0.220 RESID 10 (K): HA 5.220 5.220 5.082 0.138 RESID 10 (K): C 175.130 175.130 175.423 -0.293 RESID 10 (K): CA 54.760 54.760 55.400 -0.640 RESID 10 (K): CB 34.940 34.940 34.559 0.381 RESID 10 (K): H 9.050 9.050 8.647 0.403 RESID 11 (L): N 124.480 124.480 124.741 -0.261 RESID 11 (L): HA 5.450 5.450 5.555 -0.105 RESID 11 (L): C 176.000 176.000 176.115 -0.115 RESID 11 (L): CA 53.320 53.320 53.551 -0.231 RESID 11 (L): CB 46.960 46.960 44.529 2.431 RESID 11 (L): H 8.790 8.790 8.537 0.253 RESID 12 (K): N 119.690 119.690 121.595 -1.905 RESID 12 (K): HA 5.570 5.570 5.088 0.482 RESID 12 (K): C 174.610 174.610 174.901 -0.291 RESID 12 (K): CA 54.600 54.600 54.979 -0.379 RESID 12 (K): CB 36.480 36.480 35.825 0.655 RESID 12 (K): H 8.550 8.550 8.584 -0.034 RESID 13 (A): N 120.780 120.780 125.751 -4.971 RESID 13 (A): HA 4.720 4.720 4.945 -0.225 RESID 13 (A): C 176.120 176.120 176.443 -0.323 RESID 13 (A): CA 52.230 52.230 51.447 0.783 RESID 13 (A): CB 24.780 24.780 22.062 2.717 RESID 13 (A): H 8.740 8.740 8.055 0.685 RESID 14 (Y): N 117.810 117.810 120.836 -3.026 RESID 14 (Y): HA 4.920 4.920 4.394 0.526 RESID 14 (Y): C 175.960 175.960 176.392 -0.432 RESID 14 (Y): CA 59.790 59.790 61.081 -1.291 RESID 14 (Y): CB 38.840 38.840 38.841 -0.001 RESID 14 (Y): H 8.670 8.670 8.723 -0.053 RESID 15 (D): N 118.650 118.650 117.723 0.927 RESID 15 (D): HA 4.890 4.890 4.921 -0.031 RESID 15 (D): C 175.980 175.980 176.301 -0.321 RESID 15 (D): CA 52.830 52.830 53.746 -0.916 RESID 15 (D): CB 42.420 42.420 41.194 1.226 RESID 15 (D): H 7.390 7.390 8.129 -0.739 RESID 16 (H): N 124.080 124.080 126.441 -2.361 RESID 16 (H): HA 3.830 3.830 4.105 -0.275 RESID 16 (H): C 176.000 176.000 176.293 -0.293 RESID 16 (H): CA 59.190 59.190 60.562 -1.372 RESID 16 (H): CB 29.030 29.030 30.042 -1.012 RESID 16 (H): H 8.190 8.190 8.909 -0.719 RESID 17 (E): N 121.830 121.830 118.225 3.605 RESID 17 (E): HA 4.040 4.040 4.051 -0.011 RESID 17 (E): C 179.540 179.540 179.242 0.298 RESID 17 (E): CA 59.520 59.520 59.703 -0.183 RESID 17 (E): CB 29.020 29.020 28.841 0.179 RESID 17 (E): H 7.740 7.740 8.956 -1.216 RESID 18 (L): N 121.120 121.120 119.050 2.070 RESID 18 (L): HA 4.030 4.030 4.096 -0.066 RESID 18 (L): C 180.600 180.600 179.305 1.295 RESID 18 (L): CA 57.050 57.050 57.299 -0.249 RESID 18 (L): CB 42.390 42.390 41.575 0.815 RESID 18 (L): H 7.510 7.510 7.359 0.151 RESID 19 (L): N 121.190 121.190 121.691 -0.501 RESID 19 (L): HA 3.750 3.750 4.118 -0.368 RESID 19 (L): C 177.580 177.580 178.327 -0.747 RESID 19 (L): CA 57.950 57.950 57.020 0.930 RESID 19 (L): CB 42.100 42.100 41.391 0.709 RESID 19 (L): H 7.780 7.780 7.648 0.132 RESID 20 (D): N 119.750 119.750 119.150 0.600 RESID 20 (D): HA 4.490 4.490 4.160 0.330 RESID 20 (D): C 179.450 179.450 178.109 1.341 RESID 20 (D): CA 58.070 58.070 57.322 0.748 RESID 20 (D): CB 40.130 40.130 40.447 -0.317 RESID 20 (D): H 8.150 8.150 8.276 -0.126 RESID 21 (E): N 120.710 120.710 118.940 1.770 RESID 21 (E): HA 4.080 4.080 4.086 -0.006 RESID 21 (E): C 179.370 179.370 179.141 0.229 RESID 21 (E): CA 59.210 59.210 59.111 0.099 RESID 21 (E): CB 29.650 29.650 29.380 0.270 RESID 21 (E): H 8.050 8.050 7.823 0.227 RESID 22 (S): N 116.150 116.150 115.642 0.508 RESID 22 (S): HA 4.090 4.090 4.163 -0.073 RESID 22 (S): C 175.000 175.000 176.884 -1.884 RESID 22 (S): CA 62.900 62.900 61.253 1.647 RESID 22 (S): CB 62.900 62.900 63.023 -0.123 RESID 22 (S): H 7.950 7.950 8.090 -0.140 RESID 23 (A): N 123.240 123.240 125.252 -2.012 RESID 23 (A): HA 3.760 3.760 4.137 -0.377 RESID 23 (A): C 178.540 178.540 179.510 -0.970 RESID 23 (A): CA 55.190 55.190 54.886 0.304 RESID 23 (A): CB 17.870 17.870 18.412 -0.542 RESID 23 (A): H 8.560 8.560 8.176 0.384 RESID 24 (K): N 116.780 116.780 119.014 -2.234 RESID 24 (K): HA 3.840 3.840 3.954 -0.114 RESID 24 (K): C 178.720 178.720 179.069 -0.349 RESID 24 (K): CA 59.940 59.940 59.879 0.061 RESID 24 (K): CB 32.250 32.250 32.411 -0.161 RESID 24 (K): H 7.750 7.750 8.162 -0.412 RESID 25 (K): N 118.950 118.950 119.176 -0.226 RESID 25 (K): HA 4.040 4.040 4.055 -0.015 RESID 25 (K): C 178.720 178.720 179.173 -0.453 RESID 25 (K): CA 59.000 59.000 59.659 -0.659 RESID 25 (K): CB 32.120 32.120 32.455 -0.335 RESID 25 (K): H 7.580 7.580 8.383 -0.803 RESID 26 (I): N 118.310 118.310 120.237 -1.927 RESID 26 (I): HA 3.470 3.470 3.732 -0.262 RESID 26 (I): CA 65.060 65.060 65.028 0.031 RESID 26 (I): CB 36.720 36.720 37.929 -1.209 RESID 26 (I): H 7.610 7.610 7.746 -0.136 RESID 27 (V): N 118.900 118.900 120.710 -1.810 RESID 27 (V): HA 3.390 3.390 3.509 -0.119 RESID 27 (V): C 177.550 177.550 178.185 -0.635 RESID 27 (V): CA 67.630 67.630 67.547 0.083 RESID 27 (V): CB 31.420 31.420 31.149 0.271 RESID 27 (V): H 7.950 7.950 8.445 -0.495 RESID 28 (E): N 118.800 118.800 119.954 -1.154 RESID 28 (E): HA 3.980 3.980 4.041 -0.061 RESID 28 (E): C 180.130 180.130 179.519 0.611 RESID 28 (E): CA 59.740 59.740 59.798 -0.058 RESID 28 (E): CB 29.380 29.380 29.581 -0.201 RESID 28 (E): H 8.180 8.180 8.366 -0.186 RESID 29 (V): N 120.730 120.730 119.777 0.953 RESID 29 (V): HA 3.710 3.710 3.747 -0.037 RESID 29 (V): C 179.240 179.240 177.897 1.343 RESID 29 (V): CA 66.290 66.290 65.784 0.506 RESID 29 (V): CB 31.420 31.420 31.772 -0.352 RESID 29 (V): H 8.120 8.120 7.651 0.469 RESID 30 (A): N 123.770 123.770 123.213 0.557 RESID 30 (A): HA 3.880 3.880 3.964 -0.084 RESID 30 (A): C 179.630 179.630 179.112 0.518 RESID 30 (A): CA 55.560 55.560 55.578 -0.018 RESID 30 (A): CB 18.000 18.000 18.551 -0.551 RESID 30 (A): H 8.310 8.310 8.591 -0.281 RESID 31 (K): N 118.260 118.260 117.440 0.820 RESID 31 (K): HA 4.200 4.200 4.106 0.094 RESID 31 (K): C 180.710 180.710 178.955 1.755 RESID 31 (K): CA 59.910 59.910 58.944 0.966 RESID 31 (K): CB 32.270 32.270 32.272 -0.001 RESID 31 (K): H 8.710 8.710 8.319 0.391 RESID 32 (S): N 115.760 115.760 112.801 2.959 RESID 32 (S): HA 4.380 4.380 4.318 0.062 RESID 32 (S): C 175.120 175.120 174.966 0.154 RESID 32 (S): CA 61.300 61.300 60.217 1.083 RESID 32 (S): CB 63.220 63.220 63.442 -0.222 RESID 32 (S): H 8.310 8.310 7.866 0.444 RESID 33 (T): N 108.990 108.990 112.541 -3.551 RESID 33 (T): HA 4.490 4.490 4.415 0.075 RESID 33 (T): C 173.390 173.390 174.518 -1.128 RESID 33 (T): CA 60.910 60.910 61.355 -0.445 RESID 33 (T): CB 68.860 68.860 70.365 -1.505 RESID 33 (T): H 7.330 7.330 7.449 -0.119 RESID 34 (N): N 115.250 115.250 118.753 -3.503 RESID 34 (N): HA 4.450 4.450 4.430 0.020 RESID 34 (N): C 174.490 174.490 175.877 -1.387 RESID 34 (N): CA 54.800 54.800 55.442 -0.642 RESID 34 (N): CB 37.160 37.160 38.620 -1.460 RESID 34 (N): H 7.910 7.910 8.634 -0.724 RESID 35 (S): N 113.160 113.160 114.331 -1.171 RESID 35 (S): HA 4.830 4.830 4.693 0.137 RESID 35 (S): C 173.250 173.250 174.206 -0.956 RESID 35 (S): CA 58.550 58.550 59.135 -0.585 RESID 35 (S): CB 64.910 64.910 64.058 0.852 RESID 35 (S): H 7.800 7.800 7.957 -0.157 RESID 36 (K): N 123.770 123.770 121.606 2.164 RESID 36 (K): HA 4.420 4.420 4.603 -0.183 RESID 36 (K): C 175.270 175.270 174.993 0.277 RESID 36 (K): CA 56.290 56.290 55.522 0.768 RESID 36 (K): CB 33.390 33.390 35.350 -1.960 RESID 36 (K): H 8.390 8.390 8.382 0.008 RESID 37 (V): N 119.710 119.710 122.434 -2.724 RESID 37 (V): HA 5.010 5.010 4.647 0.363 RESID 37 (V): C 175.120 175.120 175.363 -0.243 RESID 37 (V): CA 59.800 59.800 61.027 -1.227 RESID 37 (V): CB 35.260 35.260 34.930 0.330 RESID 37 (V): H 8.130 8.130 8.413 -0.283 RESID 38 (S): N 121.650 121.650 121.234 0.416 RESID 38 (S): HA 4.810 4.810 4.879 -0.069 RESID 38 (S): C 173.290 173.290 173.432 -0.142 RESID 38 (S): CA 56.930 56.930 56.778 0.152 RESID 38 (S): CB 64.420 64.420 65.615 -1.196 RESID 38 (S): H 9.060 9.060 9.194 -0.134 RESID 39 (G): N 112.740 112.740 110.298 2.442 RESID 39 (G): CA 43.180 43.180 44.453 -1.273 RESID 39 (G): H 8.430 8.430 8.203 0.227 RESID 40 (P): HA 4.760 4.760 4.511 0.249 RESID 40 (P): C 175.760 175.760 176.074 -0.314 RESID 40 (P): CA 61.350 61.350 62.943 -1.593 RESID 40 (P): CB 34.780 34.780 32.351 2.429 RESID 41 (I): N 125.440 125.440 122.807 2.633 RESID 41 (I): HA 4.750 4.750 4.579 0.171 RESID 41 (I): CA 57.700 57.700 58.378 -0.678 RESID 41 (I): CB 40.570 40.570 38.641 1.929 RESID 41 (I): H 9.560 9.560 8.892 0.668 RESID 42 (P): HA 4.820 4.820 4.560 0.260 RESID 42 (P): C 175.600 175.600 175.882 -0.282 RESID 42 (P): CA 62.720 62.720 62.924 -0.204 RESID 42 (P): CB 31.740 31.740 32.308 -0.568 RESID 43 (L): N 123.010 123.010 124.701 -1.691 RESID 43 (L): HA 4.830 4.830 4.861 -0.031 RESID 43 (L): CA 51.960 51.960 51.690 0.270 RESID 43 (L): CB 42.460 42.460 43.037 -0.577 RESID 43 (L): H 7.230 7.230 8.094 -0.864 RESID 44 (P): HA 4.370 4.370 4.523 -0.153 RESID 44 (P): C 176.620 176.620 175.928 0.692 RESID 44 (P): CA 63.660 63.660 62.821 0.839 RESID 44 (P): CB 31.780 31.780 31.848 -0.068 RESID 45 (T): N 121.280 121.280 117.779 3.501 RESID 45 (T): HA 4.380 4.380 4.452 -0.072 RESID 45 (T): CA 63.240 63.240 62.132 1.108 RESID 45 (T): CB 69.520 69.520 69.991 -0.471 RESID 45 (T): H 8.360 8.360 8.109 0.251 RESID 46 (E): C 176.830 176.830 176.478 0.352 RESID 46 (E): CB 24.950 24.950 31.463 -6.513 RESID 47 (S): N 121.430 121.430 121.476 -0.046 RESID 47 (S): HA 4.910 4.910 4.034 0.876 RESID 47 (S): CA 55.810 55.810 60.746 -4.936 RESID 47 (S): CB 64.100 64.100 62.952 1.148 RESID 47 (S): H 7.820 7.820 8.992 -1.172 RESID 48 (R): HA 3.650 3.650 4.552 -0.902 RESID 48 (R): C 173.650 173.650 174.247 -0.597 RESID 48 (R): CA 58.000 58.000 55.792 2.208 RESID 48 (R): CB 28.170 28.170 32.092 -3.922 RESID 49 (V): N 119.480 119.480 120.434 -0.954 RESID 49 (V): HA 3.530 3.530 4.353 -0.823 RESID 49 (V): C 174.680 174.680 174.351 0.329 RESID 49 (V): CA 62.880 62.880 60.151 2.729 RESID 49 (V): CB 32.030 32.030 33.600 -1.570 RESID 49 (V): H 7.700 7.700 8.315 -0.615 RESID 50 (H): N 128.530 128.530 125.766 2.764 RESID 50 (H): HA 4.720 4.720 4.924 -0.204 RESID 50 (H): C 175.470 175.470 174.049 1.421 RESID 50 (H): CA 55.380 55.380 55.471 -0.091 RESID 50 (H): CB 32.950 32.950 32.146 0.804 RESID 50 (H): H 8.350 8.350 8.447 -0.097 RESID 51 (K): N 117.460 117.460 120.538 -3.078 RESID 51 (K): HA 5.770 5.770 5.389 0.381 RESID 51 (K): C 177.900 177.900 175.393 2.507 RESID 51 (K): CA 55.210 55.210 54.987 0.223 RESID 51 (K): CB 39.360 39.360 36.233 3.127 RESID 51 (K): H 8.940 8.940 8.700 0.240 RESID 52 (R): N 120.830 120.830 121.138 -0.308 RESID 52 (R): HA 5.240 5.240 5.005 0.235 RESID 52 (R): C 173.860 173.860 174.192 -0.332 RESID 52 (R): CA 53.070 53.070 54.818 -1.748 RESID 52 (R): CB 34.830 34.830 34.647 0.183 RESID 52 (R): H 8.990 8.990 8.413 0.577 RESID 53 (L): N 122.250 122.250 123.619 -1.369 RESID 53 (L): HA 5.440 5.440 5.196 0.244 RESID 53 (L): C 176.140 176.140 174.646 1.494 RESID 53 (L): CA 53.800 53.800 53.211 0.589 RESID 53 (L): CB 46.410 46.410 45.795 0.615 RESID 53 (L): H 8.880 8.880 9.104 -0.224 RESID 54 (I): N 124.790 124.790 126.228 -1.438 RESID 54 (I): HA 4.420 4.420 4.530 -0.110 RESID 54 (I): C 173.160 173.160 174.183 -1.023 RESID 54 (I): CA 61.420 61.420 60.216 1.204 RESID 54 (I): CB 43.480 43.480 40.270 3.210 RESID 54 (I): H 9.280 9.280 9.098 0.182 RESID 55 (D): N 126.260 126.260 127.860 -1.600 RESID 55 (D): HA 5.800 5.800 5.098 0.702 RESID 55 (D): C 175.300 175.300 174.908 0.392 RESID 55 (D): CA 53.120 53.120 52.721 0.399 RESID 55 (D): CB 43.530 43.530 43.089 0.441 RESID 55 (D): H 8.560 8.560 8.297 0.263 RESID 56 (I): N 122.260 122.260 124.187 -1.927 RESID 56 (I): HA 4.620 4.620 4.535 0.085 RESID 56 (I): C 174.610 174.610 175.144 -0.534 RESID 56 (I): CA 60.160 60.160 60.356 -0.196 RESID 56 (I): CB 38.520 38.520 40.230 -1.710 RESID 56 (I): H 9.100 9.100 8.986 0.114 RESID 57 (I): N 128.860 128.860 127.512 1.348 RESID 57 (I): HA 4.200 4.200 4.365 -0.165 RESID 57 (I): C 174.350 174.350 174.660 -0.310 RESID 57 (I): CA 60.810 60.810 60.123 0.687 RESID 57 (I): CB 39.300 39.300 40.814 -1.514 RESID 57 (I): H 8.480 8.480 9.154 -0.674 RESID 58 (D): N 122.140 122.140 123.624 -1.484 RESID 58 (D): HA 4.450 4.450 4.372 0.078 RESID 58 (D): CA 55.110 55.110 54.307 0.803 RESID 58 (D): CB 39.500 39.500 40.860 -1.360 RESID 58 (D): H 8.760 8.760 8.683 0.077 RESID 59 (P): HA 4.430 4.430 4.395 0.035 RESID 59 (P): C 176.690 176.690 175.931 0.759 RESID 59 (P): CA 62.260 62.260 63.047 -0.787 RESID 59 (P): CB 31.590 31.590 32.312 -0.722 RESID 60 (S): N 117.890 117.890 117.708 0.182 RESID 60 (S): HA 4.920 4.920 4.936 -0.016 RESID 60 (S): CA 56.020 56.020 56.110 -0.090 RESID 60 (S): CB 64.140 64.140 64.740 -0.601 RESID 60 (S): H 8.050 8.050 7.863 0.187 RESID 61 (P): HA 4.240 4.240 4.378 -0.138 RESID 61 (P): CA 66.000 66.000 65.004 0.996 RESID 61 (P): CB 32.100 32.100 32.023 0.077 RESID 62 (K): HA 4.150 4.150 4.113 0.037 RESID 62 (K): C 179.040 179.040 178.428 0.612 RESID 62 (K): CA 58.690 58.690 59.392 -0.702 RESID 62 (K): CB 32.330 32.330 32.068 0.262 RESID 63 (T): N 118.760 118.760 116.003 2.757 RESID 63 (T): HA 3.880 3.880 4.077 -0.197 RESID 63 (T): C 175.480 175.480 176.205 -0.725 RESID 63 (T): CA 66.680 66.680 66.727 -0.047 RESID 63 (T): CB 68.380 68.380 68.798 -0.418 RESID 63 (T): H 7.940 7.940 7.451 0.489 RESID 64 (I): N 119.800 119.800 122.054 -2.254 RESID 64 (I): HA 3.460 3.460 3.595 -0.135 RESID 64 (I): C 176.830 176.830 177.411 -0.581 RESID 64 (I): CA 65.180 65.180 65.324 -0.144 RESID 64 (I): CB 36.720 36.720 37.616 -0.896 RESID 64 (I): H 7.620 7.620 7.441 0.179 RESID 65 (D): N 118.090 118.090 120.121 -2.031 RESID 65 (D): HA 4.220 4.220 4.302 -0.082 RESID 65 (D): C 177.620 177.620 178.550 -0.930 RESID 65 (D): CA 57.910 57.910 57.408 0.502 RESID 65 (D): CB 42.150 42.150 40.015 2.135 RESID 65 (D): H 7.790 7.790 7.828 -0.038 RESID 66 (A): N 118.370 118.370 121.953 -3.583 RESID 66 (A): HA 3.950 3.950 4.125 -0.175 RESID 66 (A): C 181.140 181.140 179.677 1.463 RESID 66 (A): CA 54.970 54.970 54.839 0.131 RESID 66 (A): CB 18.670 18.670 18.555 0.115 RESID 66 (A): H 7.620 7.620 7.596 0.024 RESID 67 (L): N 118.030 118.030 119.797 -1.767 RESID 67 (L): HA 3.950 3.950 3.993 -0.043 RESID 67 (L): C 178.210 178.210 178.368 -0.158 RESID 67 (L): CA 57.420 57.420 57.845 -0.425 RESID 67 (L): CB 42.100 42.100 42.011 0.089 RESID 67 (L): H 8.180 8.180 7.567 0.613 RESID 68 (M): N 114.280 114.280 115.937 -1.657 RESID 68 (M): HA 4.260 4.260 4.139 0.121 RESID 68 (M): C 177.050 177.050 178.508 -1.458 RESID 68 (M): CA 56.990 56.990 58.090 -1.100 RESID 68 (M): CB 32.390 32.390 32.621 -0.231 RESID 68 (M): H 7.770 7.770 7.894 -0.124 RESID 69 (R): N 115.480 115.480 117.434 -1.954 RESID 69 (R): HA 4.410 4.410 4.244 0.166 RESID 69 (R): C 176.480 176.480 177.048 -0.568 RESID 69 (R): CA 55.560 55.560 57.874 -2.314 RESID 69 (R): CB 30.970 30.970 31.059 -0.089 RESID 69 (R): H 7.180 7.180 7.487 -0.307 RESID 70 (I): N 119.930 119.930 118.882 1.048 RESID 70 (I): HA 3.930 3.930 4.155 -0.225 RESID 70 (I): CA 62.270 62.270 60.325 1.945 RESID 70 (I): CB 39.050 39.050 39.295 -0.245 RESID 70 (I): H 7.070 7.070 7.502 -0.432 RESID 71 (N): HA 4.860 4.860 4.819 0.041 RESID 71 (N): C 174.190 174.190 175.200 -1.010 RESID 71 (N): CA 52.330 52.330 52.367 -0.037 RESID 71 (N): CB 39.180 39.180 40.066 -0.886 RESID 72 (L): N 125.700 125.700 124.261 1.439 RESID 72 (L): HA 4.610 4.610 4.511 0.099 RESID 72 (L): CA 52.410 52.410 53.183 -0.773 RESID 72 (L): CB 41.670 41.670 40.994 0.676 RESID 72 (L): H 8.440 8.440 8.316 0.124 RESID 73 (P): HA 4.420 4.420 4.445 -0.025 RESID 73 (P): C 176.110 176.110 176.429 -0.319 RESID 73 (P): CA 62.240 62.240 62.297 -0.057 RESID 73 (P): CB 32.450 32.450 32.510 -0.060 RESID 74 (A): N 123.290 123.290 123.268 0.022 RESID 74 (A): HA 4.170 4.170 4.105 0.065 RESID 74 (A): C 178.430 178.430 178.705 -0.275 RESID 74 (A): CA 53.550 53.550 53.122 0.428 RESID 74 (A): CB 18.300 18.300 18.794 -0.494 RESID 74 (A): H 8.160 8.160 8.195 -0.035 RESID 75 (G): N 106.750 106.750 108.032 -1.282 RESID 75 (G): C 174.140 174.140 173.178 0.962 RESID 75 (G): CA 45.020 45.020 45.258 -0.238 RESID 75 (G): H 8.420 8.420 8.525 -0.105 RESID 76 (V): N 120.550 120.550 119.154 1.396 RESID 76 (V): HA 4.660 4.660 5.035 -0.375 RESID 76 (V): C 174.120 174.120 174.594 -0.474 RESID 76 (V): CA 61.070 61.070 60.584 0.486 RESID 76 (V): CB 32.960 32.960 34.603 -1.643 RESID 76 (V): H 7.460 7.460 7.352 0.108 RESID 77 (D): N 128.070 128.070 123.707 4.363 RESID 77 (D): HA 4.970 4.970 4.885 0.085 RESID 77 (D): C 175.020 175.020 174.162 0.858 RESID 77 (D): CA 53.550 53.550 52.499 1.051 RESID 77 (D): CB 43.840 43.840 44.739 -0.898 RESID 77 (D): H 8.950 8.950 8.512 0.438 RESID 78 (V): N 122.000 122.000 121.729 0.271 RESID 78 (V): HA 4.850 4.850 5.077 -0.227 RESID 78 (V): C 174.280 174.280 174.402 -0.122 RESID 78 (V): CA 60.720 60.720 59.856 0.864 RESID 78 (V): CB 34.600 34.600 35.812 -1.212 RESID 78 (V): H 8.460 8.460 8.266 0.194 RESID 79 (E): N 127.380 127.380 126.616 0.764 RESID 79 (E): CA 54.800 54.800 55.361 -0.561 RESID 79 (E): CB 33.610 33.610 30.477 3.133 RESID 79 (E): H 8.820 8.820 8.395 0.425 N HA C CA CB H RESID 4 (G): -1.530 ----- -0.468 -0.485 ----- -0.297 RESID 5 (Q): 1.049 -0.135 0.690 1.582 -0.350 0.439 RESID 6 (K): 1.620 0.191 -0.071 0.680 0.067 -0.121 RESID 7 (I): -0.955 0.130 -0.977 0.337 -0.615 0.059 RESID 8 (R): 1.947 0.177 -0.620 0.151 -0.597 -0.082 RESID 9 (I): 3.226 0.370 -0.471 2.129 0.253 0.509 RESID 10 (K): 0.220 0.138 -0.293 -0.640 0.381 0.403 RESID 11 (L): -0.261 -0.105 -0.115 -0.231 2.431 0.253 RESID 12 (K): -1.905 0.482 -0.291 -0.379 0.655 -0.034 RESID 13 (A): -4.971 -0.225 -0.323 0.783 2.717 0.685 RESID 14 (Y): -3.026 0.526 -0.432 -1.291 -0.001 -0.053 RESID 15 (D): 0.927 -0.031 -0.321 -0.916 1.226 -0.739 RESID 16 (H): -2.361 -0.275 -0.293 -1.372 -1.012 -0.719 RESID 17 (E): 3.605 -0.011 0.298 -0.183 0.179 -1.216 RESID 18 (L): 2.070 -0.066 1.295 -0.249 0.815 0.151 RESID 19 (L): -0.501 -0.368 -0.747 0.930 0.709 0.132 RESID 20 (D): 0.600 0.330 1.341 0.748 -0.317 -0.126 RESID 21 (E): 1.770 -0.006 0.229 0.099 0.270 0.227 RESID 22 (S): 0.508 -0.073 -1.884 1.647 -0.123 -0.140 RESID 23 (A): -2.012 -0.377 -0.970 0.304 -0.542 0.384 RESID 24 (K): -2.234 -0.114 -0.349 0.061 -0.161 -0.412 RESID 25 (K): -0.226 -0.015 -0.453 -0.659 -0.335 -0.803 RESID 26 (I): -1.927 -0.262 ----- 0.031 -1.209 -0.136 RESID 27 (V): -1.810 -0.119 -0.635 0.083 0.271 -0.495 RESID 28 (E): -1.154 -0.061 0.611 -0.058 -0.201 -0.186 RESID 29 (V): 0.953 -0.037 1.343 0.506 -0.352 0.469 RESID 30 (A): 0.557 -0.084 0.518 -0.018 -0.551 -0.281 RESID 31 (K): 0.820 0.094 1.755 0.966 -0.001 0.391 RESID 32 (S): 2.959 0.062 0.154 1.083 -0.222 0.444 RESID 33 (T): -3.551 0.075 -1.128 -0.445 -1.505 -0.119 RESID 34 (N): -3.503 0.020 -1.387 -0.642 -1.460 -0.724 RESID 35 (S): -1.171 0.137 -0.956 -0.585 0.852 -0.157 RESID 36 (K): 2.164 -0.183 0.277 0.768 -1.960 0.008 RESID 37 (V): -2.724 0.363 -0.243 -1.227 0.330 -0.283 RESID 38 (S): 0.416 -0.069 -0.142 0.152 -1.196 -0.134 RESID 39 (G): 2.442 ----- ----- -1.273 ----- 0.227 RESID 40 (P): ----- 0.249 -0.314 -1.593 2.429 ----- RESID 41 (I): 2.633 0.171 ----- -0.678 1.929 0.668 RESID 42 (P): ----- 0.260 -0.282 -0.204 -0.568 ----- RESID 43 (L): -1.691 -0.031 ----- 0.270 -0.577 -0.864 RESID 44 (P): ----- -0.153 0.692 0.839 -0.068 ----- RESID 45 (T): 3.501 -0.072 ----- 1.108 -0.471 0.251 RESID 46 (E): ----- ----- 0.352 ----- -6.513 ----- RESID 47 (S): -0.046 0.876 ----- -4.936 1.148 -1.172 RESID 48 (R): ----- -0.902 -0.597 2.208 -3.922 ----- RESID 49 (V): -0.954 -0.823 0.329 2.729 -1.570 -0.615 RESID 50 (H): 2.764 -0.204 1.421 -0.091 0.804 -0.097 RESID 51 (K): -3.078 0.381 2.507 0.223 3.127 0.240 RESID 52 (R): -0.308 0.235 -0.332 -1.748 0.183 0.577 RESID 53 (L): -1.369 0.244 1.494 0.589 0.615 -0.224 RESID 54 (I): -1.438 -0.110 -1.023 1.204 3.210 0.182 RESID 55 (D): -1.600 0.702 0.392 0.399 0.441 0.263 RESID 56 (I): -1.927 0.085 -0.534 -0.196 -1.710 0.114 RESID 57 (I): 1.348 -0.165 -0.310 0.687 -1.514 -0.674 RESID 58 (D): -1.484 0.078 ----- 0.803 -1.360 0.077 RESID 59 (P): ----- 0.035 0.759 -0.787 -0.722 ----- RESID 60 (S): 0.182 -0.016 ----- -0.090 -0.601 0.187 RESID 61 (P): ----- -0.138 ----- 0.996 0.077 ----- RESID 62 (K): ----- 0.037 0.612 -0.702 0.262 ----- RESID 63 (T): 2.757 -0.197 -0.725 -0.047 -0.418 0.489 RESID 64 (I): -2.254 -0.135 -0.581 -0.144 -0.896 0.179 RESID 65 (D): -2.031 -0.082 -0.930 0.502 2.135 -0.038 RESID 66 (A): -3.583 -0.175 1.463 0.131 0.115 0.024 RESID 67 (L): -1.767 -0.043 -0.158 -0.425 0.089 0.613 RESID 68 (M): -1.657 0.121 -1.458 -1.100 -0.231 -0.124 RESID 69 (R): -1.954 0.166 -0.568 -2.314 -0.089 -0.307 RESID 70 (I): 1.048 -0.225 ----- 1.945 -0.245 -0.432 RESID 71 (N): ----- 0.041 -1.010 -0.037 -0.886 ----- RESID 72 (L): 1.439 0.099 ----- -0.773 0.676 0.124 RESID 73 (P): ----- -0.025 -0.319 -0.057 -0.060 ----- RESID 74 (A): 0.022 0.065 -0.275 0.428 -0.494 -0.035 RESID 75 (G): -1.282 ----- 0.962 -0.238 ----- -0.105 RESID 76 (V): 1.396 -0.375 -0.474 0.486 -1.643 0.108 RESID 77 (D): 4.363 0.085 0.858 1.051 -0.898 0.438 RESID 78 (V): 0.271 -0.227 -0.122 0.864 -1.212 0.194 RESID 79 (E): 0.764 ----- ----- -0.561 3.133 0.425 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 66 Average Difference: 0.211 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 79 Average Difference: -0.024 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 65 Average Difference: 0.067 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 76 Average Difference: -0.049 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 73 Average Difference: 0.108 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 66 Average Difference: 0.030 +/- 0.429 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 173.062 1.338 RESID 3 (G): CA 45.570 45.570 44.574 0.996 RESID 4 (G): N 109.110 109.110 106.173 2.937 RESID 4 (G): C 174.070 174.070 174.318 -0.248 RESID 4 (G): CA 45.410 45.410 44.945 0.465 RESID 4 (G): H 8.380 8.380 8.329 0.051 RESID 5 (Q): N 119.810 119.810 120.276 -0.466 RESID 5 (Q): HA 4.470 4.470 4.565 -0.095 RESID 5 (Q): C 174.980 174.980 174.360 0.620 RESID 5 (Q): CA 56.300 56.300 54.944 1.357 RESID 5 (Q): CB 30.080 30.080 30.923 -0.843 RESID 5 (Q): H 8.280 8.280 8.220 0.060 RESID 6 (K): N 120.240 120.240 119.220 1.020 RESID 6 (K): HA 5.080 5.080 5.149 -0.069 RESID 6 (K): C 175.110 175.110 175.113 -0.003 RESID 6 (K): CA 55.330 55.330 54.903 0.427 RESID 6 (K): CB 35.450 35.450 35.572 -0.122 RESID 6 (K): H 8.080 8.080 8.397 -0.317 RESID 7 (I): N 120.690 120.690 122.611 -1.921 RESID 7 (I): HA 4.540 4.540 4.463 0.077 RESID 7 (I): C 173.880 173.880 175.162 -1.282 RESID 7 (I): CA 60.520 60.520 59.759 0.761 RESID 7 (I): CB 40.830 40.830 41.607 -0.777 RESID 7 (I): H 8.770 8.770 8.133 0.637 RESID 8 (R): N 127.060 127.060 124.203 2.857 RESID 8 (R): HA 5.330 5.330 5.215 0.115 RESID 8 (R): C 174.690 174.690 175.311 -0.621 RESID 8 (R): CA 55.070 55.070 54.760 0.310 RESID 8 (R): CB 32.370 32.370 33.062 -0.692 RESID 8 (R): H 8.480 8.480 8.488 -0.008 RESID 9 (I): N 127.670 127.670 123.963 3.707 RESID 9 (I): HA 4.800 4.800 4.391 0.409 RESID 9 (I): C 174.380 174.380 174.921 -0.541 RESID 9 (I): CA 60.240 60.240 60.188 0.052 RESID 9 (I): CB 39.860 39.860 41.430 -1.570 RESID 9 (I): H 9.540 9.540 8.796 0.744 RESID 10 (K): N 127.240 127.240 126.923 0.317 RESID 10 (K): HA 5.220 5.220 4.931 0.289 RESID 10 (K): C 175.130 175.130 175.476 -0.346 RESID 10 (K): CA 54.760 54.760 55.563 -0.803 RESID 10 (K): CB 34.940 34.940 34.273 0.667 RESID 10 (K): H 9.050 9.050 8.605 0.445 RESID 11 (L): N 124.480 124.480 123.679 0.801 RESID 11 (L): HA 5.450 5.450 5.056 0.394 RESID 11 (L): C 176.000 176.000 176.144 -0.144 RESID 11 (L): CA 53.320 53.320 53.371 -0.051 RESID 11 (L): CB 46.960 46.960 43.984 2.976 RESID 11 (L): H 8.790 8.790 9.216 -0.426 RESID 12 (K): N 119.690 119.690 122.561 -2.871 RESID 12 (K): HA 5.570 5.570 5.340 0.230 RESID 12 (K): C 174.610 174.610 175.056 -0.446 RESID 12 (K): CA 54.600 54.600 54.629 -0.029 RESID 12 (K): CB 36.480 36.480 35.883 0.597 RESID 12 (K): H 8.550 8.550 8.299 0.251 RESID 13 (A): N 120.780 120.780 125.270 -4.490 RESID 13 (A): HA 4.720 4.720 5.011 -0.291 RESID 13 (A): C 176.120 176.120 176.405 -0.285 RESID 13 (A): CA 52.230 52.230 51.653 0.577 RESID 13 (A): CB 24.780 24.780 21.971 2.809 RESID 13 (A): H 8.740 8.740 8.004 0.736 RESID 14 (Y): N 117.810 117.810 120.522 -2.712 RESID 14 (Y): HA 4.920 4.920 4.588 0.332 RESID 14 (Y): C 175.960 175.960 176.179 -0.219 RESID 14 (Y): CA 59.790 59.790 60.937 -1.147 RESID 14 (Y): CB 38.840 38.840 38.942 -0.102 RESID 14 (Y): H 8.670 8.670 8.636 0.034 RESID 15 (D): N 118.650 118.650 117.153 1.497 RESID 15 (D): HA 4.890 4.890 5.042 -0.152 RESID 15 (D): C 175.980 175.980 176.982 -1.002 RESID 15 (D): CA 52.830 52.830 53.357 -0.527 RESID 15 (D): CB 42.420 42.420 41.297 1.123 RESID 15 (D): H 7.390 7.390 7.853 -0.463 RESID 16 (H): N 124.080 124.080 123.583 0.497 RESID 16 (H): HA 3.830 3.830 3.969 -0.139 RESID 16 (H): C 176.000 176.000 176.537 -0.537 RESID 16 (H): CA 59.190 59.190 59.427 -0.237 RESID 16 (H): CB 29.030 29.030 29.037 -0.007 RESID 16 (H): H 8.190 8.190 7.829 0.361 RESID 17 (E): N 121.830 121.830 119.252 2.578 RESID 17 (E): HA 4.040 4.040 3.904 0.136 RESID 17 (E): C 179.540 179.540 177.976 1.564 RESID 17 (E): CA 59.520 59.520 59.316 0.204 RESID 17 (E): CB 29.020 29.020 28.862 0.158 RESID 17 (E): H 7.740 7.740 7.536 0.204 RESID 18 (L): N 121.120 121.120 119.611 1.509 RESID 18 (L): HA 4.030 4.030 4.016 0.014 RESID 18 (L): C 180.600 180.600 178.715 1.885 RESID 18 (L): CA 57.050 57.050 57.350 -0.300 RESID 18 (L): CB 42.390 42.390 41.888 0.502 RESID 18 (L): H 7.510 7.510 7.636 -0.126 RESID 19 (L): N 121.190 121.190 119.402 1.788 RESID 19 (L): HA 3.750 3.750 3.979 -0.229 RESID 19 (L): C 177.580 177.580 178.204 -0.624 RESID 19 (L): CA 57.950 57.950 57.690 0.260 RESID 19 (L): CB 42.100 42.100 41.538 0.562 RESID 19 (L): H 7.780 7.780 7.715 0.065 RESID 20 (D): N 119.750 119.750 120.088 -0.338 RESID 20 (D): HA 4.490 4.490 4.345 0.145 RESID 20 (D): C 179.450 179.450 179.028 0.422 RESID 20 (D): CA 58.070 58.070 57.667 0.403 RESID 20 (D): CB 40.130 40.130 40.130 0.000 RESID 20 (D): H 8.150 8.150 8.523 -0.373 RESID 21 (E): N 120.710 120.710 119.572 1.138 RESID 21 (E): HA 4.080 4.080 4.110 -0.030 RESID 21 (E): C 179.370 179.370 179.018 0.352 RESID 21 (E): CA 59.210 59.210 59.075 0.135 RESID 21 (E): CB 29.650 29.650 29.219 0.431 RESID 21 (E): H 8.050 8.050 7.967 0.083 RESID 22 (S): N 116.150 116.150 115.748 0.402 RESID 22 (S): HA 4.090 4.090 4.042 0.048 RESID 22 (S): C 175.000 175.000 176.298 -1.298 RESID 22 (S): CA 62.900 62.900 61.912 0.988 RESID 22 (S): CB 62.900 62.900 62.799 0.101 RESID 22 (S): H 7.950 7.950 7.802 0.148 RESID 23 (A): N 123.240 123.240 123.533 -0.293 RESID 23 (A): HA 3.760 3.760 4.127 -0.367 RESID 23 (A): C 178.540 178.540 179.089 -0.549 RESID 23 (A): CA 55.190 55.190 55.014 0.176 RESID 23 (A): CB 17.870 17.870 18.249 -0.379 RESID 23 (A): H 8.560 8.560 7.960 0.600 RESID 24 (K): N 116.780 116.780 119.289 -2.509 RESID 24 (K): HA 3.840 3.840 3.955 -0.115 RESID 24 (K): C 178.720 178.720 178.762 -0.042 RESID 24 (K): CA 59.940 59.940 59.862 0.078 RESID 24 (K): CB 32.250 32.250 32.320 -0.070 RESID 24 (K): H 7.750 7.750 7.956 -0.206 RESID 25 (K): N 118.950 118.950 118.695 0.255 RESID 25 (K): HA 4.040 4.040 4.083 -0.043 RESID 25 (K): C 178.720 178.720 179.241 -0.521 RESID 25 (K): CA 59.000 59.000 59.559 -0.559 RESID 25 (K): CB 32.120 32.120 32.411 -0.291 RESID 25 (K): H 7.580 7.580 7.794 -0.214 RESID 26 (I): N 118.310 118.310 120.381 -2.071 RESID 26 (I): HA 3.470 3.470 3.632 -0.162 RESID 26 (I): CA 65.060 65.060 65.365 -0.306 RESID 26 (I): CB 36.720 36.720 37.758 -1.038 RESID 26 (I): H 7.610 7.610 7.650 -0.040 RESID 27 (V): N 118.900 118.900 121.038 -2.138 RESID 27 (V): HA 3.390 3.390 3.523 -0.133 RESID 27 (V): C 177.550 177.550 178.116 -0.566 RESID 27 (V): CA 67.630 67.630 67.338 0.292 RESID 27 (V): CB 31.420 31.420 31.066 0.354 RESID 27 (V): H 7.950 7.950 8.647 -0.697 RESID 28 (E): N 118.800 118.800 120.566 -1.766 RESID 28 (E): HA 3.980 3.980 4.035 -0.055 RESID 28 (E): C 180.130 180.130 179.397 0.733 RESID 28 (E): CA 59.740 59.740 60.036 -0.296 RESID 28 (E): CB 29.380 29.380 29.718 -0.338 RESID 28 (E): H 8.180 8.180 8.284 -0.104 RESID 29 (V): N 120.730 120.730 119.914 0.816 RESID 29 (V): HA 3.710 3.710 3.670 0.040 RESID 29 (V): C 179.240 179.240 177.908 1.332 RESID 29 (V): CA 66.290 66.290 65.711 0.579 RESID 29 (V): CB 31.420 31.420 31.739 -0.319 RESID 29 (V): H 8.120 8.120 8.113 0.007 RESID 30 (A): N 123.770 123.770 122.312 1.458 RESID 30 (A): HA 3.880 3.880 4.048 -0.168 RESID 30 (A): C 179.630 179.630 179.701 -0.071 RESID 30 (A): CA 55.560 55.560 55.085 0.475 RESID 30 (A): CB 18.000 18.000 18.304 -0.304 RESID 30 (A): H 8.310 8.310 8.541 -0.231 RESID 31 (K): N 118.260 118.260 118.538 -0.278 RESID 31 (K): HA 4.200 4.200 4.005 0.195 RESID 31 (K): C 180.710 180.710 177.788 2.922 RESID 31 (K): CA 59.910 59.910 58.860 1.050 RESID 31 (K): CB 32.270 32.270 32.296 -0.026 RESID 31 (K): H 8.710 8.710 8.428 0.282 RESID 32 (S): N 115.760 115.760 111.417 4.343 RESID 32 (S): HA 4.380 4.380 4.294 0.086 RESID 32 (S): C 175.120 175.120 175.247 -0.127 RESID 32 (S): CA 61.300 61.300 60.063 1.237 RESID 32 (S): CB 63.220 63.220 63.563 -0.343 RESID 32 (S): H 8.310 8.310 7.803 0.507 RESID 33 (T): N 108.990 108.990 114.345 -5.355 RESID 33 (T): HA 4.490 4.490 4.441 0.049 RESID 33 (T): C 173.390 173.390 174.903 -1.513 RESID 33 (T): CA 60.910 60.910 62.045 -1.135 RESID 33 (T): CB 68.860 68.860 70.219 -1.359 RESID 33 (T): H 7.330 7.330 7.521 -0.191 RESID 34 (N): N 115.250 115.250 119.014 -3.764 RESID 34 (N): HA 4.450 4.450 4.537 -0.087 RESID 34 (N): C 174.490 174.490 176.057 -1.567 RESID 34 (N): CA 54.800 54.800 54.602 0.198 RESID 34 (N): CB 37.160 37.160 38.357 -1.197 RESID 34 (N): H 7.910 7.910 8.727 -0.817 RESID 35 (S): N 113.160 113.160 114.996 -1.836 RESID 35 (S): HA 4.830 4.830 4.381 0.449 RESID 35 (S): C 173.250 173.250 173.239 0.011 RESID 35 (S): CA 58.550 58.550 58.654 -0.104 RESID 35 (S): CB 64.910 64.910 64.522 0.388 RESID 35 (S): H 7.800 7.800 7.864 -0.064 RESID 36 (K): N 123.770 123.770 121.614 2.156 RESID 36 (K): HA 4.420 4.420 4.643 -0.223 RESID 36 (K): C 175.270 175.270 174.491 0.779 RESID 36 (K): CA 56.290 56.290 55.214 1.077 RESID 36 (K): CB 33.390 33.390 36.080 -2.689 RESID 36 (K): H 8.390 8.390 8.085 0.305 RESID 37 (V): N 119.710 119.710 124.385 -4.675 RESID 37 (V): HA 5.010 5.010 4.785 0.225 RESID 37 (V): C 175.120 175.120 174.594 0.526 RESID 37 (V): CA 59.800 59.800 59.760 0.040 RESID 37 (V): CB 35.260 35.260 34.726 0.534 RESID 37 (V): H 8.130 8.130 8.457 -0.327 RESID 38 (S): N 121.650 121.650 122.147 -0.497 RESID 38 (S): HA 4.810 4.810 4.828 -0.018 RESID 38 (S): C 173.290 173.290 173.148 0.142 RESID 38 (S): CA 56.930 56.930 56.756 0.174 RESID 38 (S): CB 64.420 64.420 65.017 -0.597 RESID 38 (S): H 9.060 9.060 9.194 -0.134 RESID 39 (G): N 112.740 112.740 112.832 -0.092 RESID 39 (G): CA 43.180 43.180 44.654 -1.474 RESID 39 (G): H 8.430 8.430 8.265 0.165 RESID 40 (P): HA 4.760 4.760 4.482 0.278 RESID 40 (P): C 175.760 175.760 175.901 -0.141 RESID 40 (P): CA 61.350 61.350 62.736 -1.386 RESID 40 (P): CB 34.780 34.780 32.499 2.281 RESID 41 (I): N 125.440 125.440 124.200 1.240 RESID 41 (I): HA 4.750 4.750 4.450 0.300 RESID 41 (I): CA 57.700 57.700 58.713 -1.013 RESID 41 (I): CB 40.570 40.570 37.747 2.823 RESID 41 (I): H 9.560 9.560 8.998 0.562 RESID 42 (P): HA 4.820 4.820 4.553 0.267 RESID 42 (P): C 175.600 175.600 175.906 -0.306 RESID 42 (P): CA 62.720 62.720 62.769 -0.049 RESID 42 (P): CB 31.740 31.740 32.317 -0.577 RESID 43 (L): N 123.010 123.010 124.741 -1.731 RESID 43 (L): HA 4.830 4.830 4.880 -0.050 RESID 43 (L): CA 51.960 51.960 51.562 0.398 RESID 43 (L): CB 42.460 42.460 43.505 -1.045 RESID 43 (L): H 7.230 7.230 8.114 -0.884 RESID 44 (P): HA 4.370 4.370 4.490 -0.120 RESID 44 (P): C 176.620 176.620 175.877 0.743 RESID 44 (P): CA 63.660 63.660 62.891 0.769 RESID 44 (P): CB 31.780 31.780 31.991 -0.211 RESID 45 (T): N 121.280 121.280 118.168 3.112 RESID 45 (T): HA 4.380 4.380 4.333 0.047 RESID 45 (T): CA 63.240 63.240 63.170 0.070 RESID 45 (T): CB 69.520 69.520 69.541 -0.021 RESID 45 (T): H 8.360 8.360 8.160 0.200 RESID 46 (E): C 176.830 176.830 176.523 0.307 RESID 46 (E): CB 24.950 24.950 31.707 -6.757 RESID 47 (S): N 121.430 121.430 121.683 -0.253 RESID 47 (S): HA 4.910 4.910 3.992 0.918 RESID 47 (S): CA 55.810 55.810 60.558 -4.748 RESID 47 (S): CB 64.100 64.100 62.156 1.944 RESID 47 (S): H 7.820 7.820 9.055 -1.235 RESID 48 (R): HA 3.650 3.650 4.478 -0.828 RESID 48 (R): C 173.650 173.650 174.144 -0.494 RESID 48 (R): CA 58.000 58.000 55.393 2.607 RESID 48 (R): CB 28.170 28.170 32.123 -3.953 RESID 49 (V): N 119.480 119.480 119.935 -0.455 RESID 49 (V): HA 3.530 3.530 4.495 -0.965 RESID 49 (V): C 174.680 174.680 174.240 0.440 RESID 49 (V): CA 62.880 62.880 61.066 1.815 RESID 49 (V): CB 32.030 32.030 34.478 -2.448 RESID 49 (V): H 7.700 7.700 8.583 -0.883 RESID 50 (H): N 128.530 128.530 125.667 2.863 RESID 50 (H): HA 4.720 4.720 4.828 -0.108 RESID 50 (H): C 175.470 175.470 174.043 1.427 RESID 50 (H): CA 55.380 55.380 55.714 -0.334 RESID 50 (H): CB 32.950 32.950 32.032 0.918 RESID 50 (H): H 8.350 8.350 8.914 -0.564 RESID 51 (K): N 117.460 117.460 120.611 -3.151 RESID 51 (K): HA 5.770 5.770 5.540 0.230 RESID 51 (K): C 177.900 177.900 175.395 2.505 RESID 51 (K): CA 55.210 55.210 55.096 0.114 RESID 51 (K): CB 39.360 39.360 35.558 3.802 RESID 51 (K): H 8.940 8.940 8.721 0.219 RESID 52 (R): N 120.830 120.830 122.233 -1.403 RESID 52 (R): HA 5.240 5.240 5.089 0.151 RESID 52 (R): C 173.860 173.860 174.315 -0.455 RESID 52 (R): CA 53.070 53.070 54.826 -1.756 RESID 52 (R): CB 34.830 34.830 34.167 0.663 RESID 52 (R): H 8.990 8.990 8.778 0.212 RESID 53 (L): N 122.250 122.250 123.146 -0.896 RESID 53 (L): HA 5.440 5.440 5.572 -0.132 RESID 53 (L): C 176.140 176.140 175.698 0.442 RESID 53 (L): CA 53.800 53.800 53.871 -0.071 RESID 53 (L): CB 46.410 46.410 45.297 1.113 RESID 53 (L): H 8.880 8.880 9.034 -0.154 RESID 54 (I): N 124.790 124.790 122.543 2.247 RESID 54 (I): HA 4.420 4.420 4.553 -0.133 RESID 54 (I): C 173.160 173.160 174.796 -1.636 RESID 54 (I): CA 61.420 61.420 60.202 1.218 RESID 54 (I): CB 43.480 43.480 40.676 2.804 RESID 54 (I): H 9.280 9.280 8.987 0.293 RESID 55 (D): N 126.260 126.260 127.602 -1.342 RESID 55 (D): HA 5.800 5.800 5.247 0.553 RESID 55 (D): C 175.300 175.300 175.586 -0.286 RESID 55 (D): CA 53.120 53.120 53.184 -0.065 RESID 55 (D): CB 43.530 43.530 42.743 0.787 RESID 55 (D): H 8.560 8.560 8.755 -0.195 RESID 56 (I): N 122.260 122.260 121.669 0.591 RESID 56 (I): HA 4.620 4.620 4.560 0.060 RESID 56 (I): C 174.610 174.610 174.822 -0.212 RESID 56 (I): CA 60.160 60.160 60.376 -0.216 RESID 56 (I): CB 38.520 38.520 40.979 -2.459 RESID 56 (I): H 9.100 9.100 8.711 0.389 RESID 57 (I): N 128.860 128.860 125.059 3.801 RESID 57 (I): HA 4.200 4.200 4.445 -0.245 RESID 57 (I): C 174.350 174.350 175.455 -1.105 RESID 57 (I): CA 60.810 60.810 60.014 0.797 RESID 57 (I): CB 39.300 39.300 40.886 -1.585 RESID 57 (I): H 8.480 8.480 9.260 -0.780 RESID 58 (D): N 122.140 122.140 123.686 -1.546 RESID 58 (D): HA 4.450 4.450 4.396 0.054 RESID 58 (D): CA 55.110 55.110 54.571 0.539 RESID 58 (D): CB 39.500 39.500 40.465 -0.965 RESID 58 (D): H 8.760 8.760 8.299 0.461 RESID 59 (P): HA 4.430 4.430 4.379 0.051 RESID 59 (P): C 176.690 176.690 176.344 0.346 RESID 59 (P): CA 62.260 62.260 62.968 -0.708 RESID 59 (P): CB 31.590 31.590 32.438 -0.848 RESID 60 (S): N 117.890 117.890 117.846 0.044 RESID 60 (S): HA 4.920 4.920 4.844 0.076 RESID 60 (S): CA 56.020 56.020 55.691 0.329 RESID 60 (S): CB 64.140 64.140 63.971 0.169 RESID 60 (S): H 8.050 8.050 7.731 0.319 RESID 61 (P): HA 4.240 4.240 4.341 -0.101 RESID 61 (P): CA 66.000 66.000 64.916 1.084 RESID 61 (P): CB 32.100 32.100 31.830 0.270 RESID 62 (K): HA 4.150 4.150 4.171 -0.021 RESID 62 (K): C 179.040 179.040 178.874 0.166 RESID 62 (K): CA 58.690 58.690 59.500 -0.810 RESID 62 (K): CB 32.330 32.330 31.909 0.421 RESID 63 (T): N 118.760 118.760 116.599 2.161 RESID 63 (T): HA 3.880 3.880 4.113 -0.233 RESID 63 (T): C 175.480 175.480 176.034 -0.554 RESID 63 (T): CA 66.680 66.680 67.184 -0.504 RESID 63 (T): CB 68.380 68.380 68.671 -0.292 RESID 63 (T): H 7.940 7.940 7.450 0.490 RESID 64 (I): N 119.800 119.800 121.881 -2.081 RESID 64 (I): HA 3.460 3.460 3.563 -0.103 RESID 64 (I): C 176.830 176.830 177.383 -0.553 RESID 64 (I): CA 65.180 65.180 65.333 -0.153 RESID 64 (I): CB 36.720 36.720 37.583 -0.863 RESID 64 (I): H 7.620 7.620 7.380 0.240 RESID 65 (D): N 118.090 118.090 119.790 -1.700 RESID 65 (D): HA 4.220 4.220 4.291 -0.071 RESID 65 (D): C 177.620 177.620 178.491 -0.871 RESID 65 (D): CA 57.910 57.910 57.230 0.680 RESID 65 (D): CB 42.150 42.150 40.019 2.131 RESID 65 (D): H 7.790 7.790 7.796 -0.006 RESID 66 (A): N 118.370 118.370 121.931 -3.561 RESID 66 (A): HA 3.950 3.950 4.062 -0.112 RESID 66 (A): C 181.140 181.140 179.736 1.404 RESID 66 (A): CA 54.970 54.970 54.888 0.082 RESID 66 (A): CB 18.670 18.670 18.485 0.184 RESID 66 (A): H 7.620 7.620 7.579 0.041 RESID 67 (L): N 118.030 118.030 118.279 -0.249 RESID 67 (L): HA 3.950 3.950 4.054 -0.104 RESID 67 (L): C 178.210 178.210 178.048 0.162 RESID 67 (L): CA 57.420 57.420 57.660 -0.240 RESID 67 (L): CB 42.100 42.100 42.088 0.012 RESID 67 (L): H 8.180 8.180 7.518 0.662 RESID 68 (M): N 114.280 114.280 115.795 -1.515 RESID 68 (M): HA 4.260 4.260 4.151 0.109 RESID 68 (M): C 177.050 177.050 178.269 -1.219 RESID 68 (M): CA 56.990 56.990 57.974 -0.984 RESID 68 (M): CB 32.390 32.390 32.447 -0.057 RESID 68 (M): H 7.770 7.770 7.447 0.323 RESID 69 (R): N 115.480 115.480 117.463 -1.983 RESID 69 (R): HA 4.410 4.410 4.256 0.154 RESID 69 (R): C 176.480 176.480 177.038 -0.558 RESID 69 (R): CA 55.560 55.560 57.957 -2.397 RESID 69 (R): CB 30.970 30.970 31.084 -0.114 RESID 69 (R): H 7.180 7.180 7.463 -0.283 RESID 70 (I): N 119.930 119.930 120.042 -0.112 RESID 70 (I): HA 3.930 3.930 4.135 -0.205 RESID 70 (I): CA 62.270 62.270 60.598 1.672 RESID 70 (I): CB 39.050 39.050 39.171 -0.121 RESID 70 (I): H 7.070 7.070 7.440 -0.370 RESID 71 (N): HA 4.860 4.860 4.935 -0.075 RESID 71 (N): C 174.190 174.190 175.300 -1.110 RESID 71 (N): CA 52.330 52.330 51.654 0.676 RESID 71 (N): CB 39.180 39.180 39.859 -0.679 RESID 72 (L): N 125.700 125.700 121.611 4.089 RESID 72 (L): HA 4.610 4.610 4.465 0.145 RESID 72 (L): CA 52.410 52.410 53.787 -1.377 RESID 72 (L): CB 41.670 41.670 41.031 0.639 RESID 72 (L): H 8.440 8.440 8.258 0.182 RESID 73 (P): HA 4.420 4.420 4.462 -0.042 RESID 73 (P): C 176.110 176.110 176.457 -0.347 RESID 73 (P): CA 62.240 62.240 62.347 -0.107 RESID 73 (P): CB 32.450 32.450 32.408 0.042 RESID 74 (A): N 123.290 123.290 123.526 -0.236 RESID 74 (A): HA 4.170 4.170 4.087 0.083 RESID 74 (A): C 178.430 178.430 178.771 -0.341 RESID 74 (A): CA 53.550 53.550 53.189 0.361 RESID 74 (A): CB 18.300 18.300 18.827 -0.527 RESID 74 (A): H 8.160 8.160 8.245 -0.085 RESID 75 (G): N 106.750 106.750 108.516 -1.766 RESID 75 (G): C 174.140 174.140 173.338 0.802 RESID 75 (G): CA 45.020 45.020 45.414 -0.394 RESID 75 (G): H 8.420 8.420 8.558 -0.138 RESID 76 (V): N 120.550 120.550 119.277 1.273 RESID 76 (V): HA 4.660 4.660 5.271 -0.611 RESID 76 (V): C 174.120 174.120 174.536 -0.416 RESID 76 (V): CA 61.070 61.070 60.939 0.131 RESID 76 (V): CB 32.960 32.960 34.778 -1.817 RESID 76 (V): H 7.460 7.460 7.364 0.096 RESID 77 (D): N 128.070 128.070 123.908 4.162 RESID 77 (D): HA 4.970 4.970 4.883 0.087 RESID 77 (D): C 175.020 175.020 174.424 0.596 RESID 77 (D): CA 53.550 53.550 52.386 1.164 RESID 77 (D): CB 43.840 43.840 44.491 -0.651 RESID 77 (D): H 8.950 8.950 8.500 0.450 RESID 78 (V): N 122.000 122.000 120.933 1.067 RESID 78 (V): HA 4.850 4.850 4.705 0.145 RESID 78 (V): C 174.280 174.280 175.305 -1.025 RESID 78 (V): CA 60.720 60.720 60.691 0.029 RESID 78 (V): CB 34.600 34.600 35.301 -0.702 RESID 78 (V): H 8.460 8.460 8.317 0.143 RESID 79 (E): N 127.380 127.380 124.820 2.560 RESID 79 (E): CA 54.800 54.800 55.560 -0.760 RESID 79 (E): CB 33.610 33.610 30.524 3.086 RESID 79 (E): H 8.820 8.820 8.536 0.284 N HA C CA CB H RESID 4 (G): 2.937 ----- -0.248 0.465 ----- 0.051 RESID 5 (Q): -0.466 -0.095 0.620 1.357 -0.843 0.060 RESID 6 (K): 1.020 -0.069 -0.003 0.427 -0.122 -0.317 RESID 7 (I): -1.921 0.077 -1.282 0.761 -0.777 0.637 RESID 8 (R): 2.857 0.115 -0.621 0.310 -0.692 -0.008 RESID 9 (I): 3.707 0.409 -0.541 0.052 -1.570 0.744 RESID 10 (K): 0.317 0.289 -0.346 -0.803 0.667 0.445 RESID 11 (L): 0.801 0.394 -0.144 -0.051 2.976 -0.426 RESID 12 (K): -2.871 0.230 -0.446 -0.029 0.597 0.251 RESID 13 (A): -4.490 -0.291 -0.285 0.577 2.809 0.736 RESID 14 (Y): -2.712 0.332 -0.219 -1.147 -0.102 0.034 RESID 15 (D): 1.497 -0.152 -1.002 -0.527 1.123 -0.463 RESID 16 (H): 0.497 -0.139 -0.537 -0.237 -0.007 0.361 RESID 17 (E): 2.578 0.136 1.564 0.204 0.158 0.204 RESID 18 (L): 1.509 0.014 1.885 -0.300 0.502 -0.126 RESID 19 (L): 1.788 -0.229 -0.624 0.260 0.562 0.065 RESID 20 (D): -0.338 0.145 0.422 0.403 0.000 -0.373 RESID 21 (E): 1.138 -0.030 0.352 0.135 0.431 0.083 RESID 22 (S): 0.402 0.048 -1.298 0.988 0.101 0.148 RESID 23 (A): -0.293 -0.367 -0.549 0.176 -0.379 0.600 RESID 24 (K): -2.509 -0.115 -0.042 0.078 -0.070 -0.206 RESID 25 (K): 0.255 -0.043 -0.521 -0.559 -0.291 -0.214 RESID 26 (I): -2.071 -0.162 ----- -0.306 -1.038 -0.040 RESID 27 (V): -2.138 -0.133 -0.566 0.292 0.354 -0.697 RESID 28 (E): -1.766 -0.055 0.733 -0.296 -0.338 -0.104 RESID 29 (V): 0.816 0.040 1.332 0.579 -0.319 0.007 RESID 30 (A): 1.458 -0.168 -0.071 0.475 -0.304 -0.231 RESID 31 (K): -0.278 0.195 2.922 1.050 -0.026 0.282 RESID 32 (S): 4.343 0.086 -0.127 1.237 -0.343 0.507 RESID 33 (T): -5.355 0.049 -1.513 -1.135 -1.359 -0.191 RESID 34 (N): -3.764 -0.087 -1.567 0.198 -1.197 -0.817 RESID 35 (S): -1.836 0.449 0.011 -0.104 0.388 -0.064 RESID 36 (K): 2.156 -0.223 0.779 1.077 -2.689 0.305 RESID 37 (V): -4.675 0.225 0.526 0.040 0.534 -0.327 RESID 38 (S): -0.497 -0.018 0.142 0.174 -0.597 -0.134 RESID 39 (G): -0.092 ----- ----- -1.474 ----- 0.165 RESID 40 (P): ----- 0.278 -0.141 -1.386 2.281 ----- RESID 41 (I): 1.240 0.300 ----- -1.013 2.823 0.562 RESID 42 (P): ----- 0.267 -0.306 -0.049 -0.577 ----- RESID 43 (L): -1.731 -0.050 ----- 0.398 -1.045 -0.884 RESID 44 (P): ----- -0.120 0.743 0.769 -0.211 ----- RESID 45 (T): 3.112 0.047 ----- 0.070 -0.021 0.200 RESID 46 (E): ----- ----- 0.307 ----- -6.757 ----- RESID 47 (S): -0.253 0.918 ----- -4.748 1.944 -1.235 RESID 48 (R): ----- -0.828 -0.494 2.607 -3.953 ----- RESID 49 (V): -0.455 -0.965 0.440 1.815 -2.448 -0.883 RESID 50 (H): 2.863 -0.108 1.427 -0.334 0.918 -0.564 RESID 51 (K): -3.151 0.230 2.505 0.114 3.802 0.219 RESID 52 (R): -1.403 0.151 -0.455 -1.756 0.663 0.212 RESID 53 (L): -0.896 -0.132 0.442 -0.071 1.113 -0.154 RESID 54 (I): 2.247 -0.133 -1.636 1.218 2.804 0.293 RESID 55 (D): -1.342 0.553 -0.286 -0.065 0.787 -0.195 RESID 56 (I): 0.591 0.060 -0.212 -0.216 -2.459 0.389 RESID 57 (I): 3.801 -0.245 -1.105 0.797 -1.585 -0.780 RESID 58 (D): -1.546 0.054 ----- 0.539 -0.965 0.461 RESID 59 (P): ----- 0.051 0.346 -0.708 -0.848 ----- RESID 60 (S): 0.044 0.076 ----- 0.329 0.169 0.319 RESID 61 (P): ----- -0.101 ----- 1.084 0.270 ----- RESID 62 (K): ----- -0.021 0.166 -0.810 0.421 ----- RESID 63 (T): 2.161 -0.233 -0.554 -0.504 -0.292 0.490 RESID 64 (I): -2.081 -0.103 -0.553 -0.153 -0.863 0.240 RESID 65 (D): -1.700 -0.071 -0.871 0.680 2.131 -0.006 RESID 66 (A): -3.561 -0.112 1.404 0.082 0.184 0.041 RESID 67 (L): -0.249 -0.104 0.162 -0.240 0.012 0.662 RESID 68 (M): -1.515 0.109 -1.219 -0.984 -0.057 0.323 RESID 69 (R): -1.983 0.154 -0.558 -2.397 -0.114 -0.283 RESID 70 (I): -0.112 -0.205 ----- 1.672 -0.121 -0.370 RESID 71 (N): ----- -0.075 -1.110 0.676 -0.679 ----- RESID 72 (L): 4.089 0.145 ----- -1.377 0.639 0.182 RESID 73 (P): ----- -0.042 -0.347 -0.107 0.042 ----- RESID 74 (A): -0.236 0.083 -0.341 0.361 -0.527 -0.085 RESID 75 (G): -1.766 ----- 0.802 -0.394 ----- -0.138 RESID 76 (V): 1.273 -0.611 -0.416 0.131 -1.817 0.096 RESID 77 (D): 4.162 0.087 0.596 1.164 -0.651 0.450 RESID 78 (V): 1.067 0.145 -1.025 0.029 -0.702 0.143 RESID 79 (E): 2.560 ----- ----- -0.760 3.086 0.284 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 66 Average Difference: 0.042 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 79 Average Difference: -0.020 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 65 Average Difference: 0.034 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 76 Average Difference: -0.024 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 73 Average Difference: 0.061 +/- 1.576 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 66 Average Difference: -0.014 +/- 0.419 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 176.312 -1.912 RESID 3 (G): CA 45.570 45.570 45.077 0.493 RESID 4 (G): N 109.110 109.110 107.683 1.427 RESID 4 (G): C 174.070 174.070 174.390 -0.320 RESID 4 (G): CA 45.410 45.410 45.475 -0.065 RESID 4 (G): H 8.380 8.380 8.535 -0.155 RESID 5 (Q): N 119.810 119.810 118.918 0.892 RESID 5 (Q): HA 4.470 4.470 4.582 -0.112 RESID 5 (Q): C 174.980 174.980 174.673 0.307 RESID 5 (Q): CA 56.300 56.300 54.856 1.444 RESID 5 (Q): CB 30.080 30.080 30.587 -0.507 RESID 5 (Q): H 8.280 8.280 7.891 0.389 RESID 6 (K): N 120.240 120.240 118.991 1.249 RESID 6 (K): HA 5.080 5.080 4.934 0.146 RESID 6 (K): C 175.110 175.110 175.199 -0.089 RESID 6 (K): CA 55.330 55.330 54.609 0.721 RESID 6 (K): CB 35.450 35.450 35.531 -0.081 RESID 6 (K): H 8.080 8.080 8.298 -0.218 RESID 7 (I): N 120.690 120.690 122.035 -1.345 RESID 7 (I): HA 4.540 4.540 4.411 0.129 RESID 7 (I): C 173.880 173.880 175.010 -1.130 RESID 7 (I): CA 60.520 60.520 60.282 0.238 RESID 7 (I): CB 40.830 40.830 40.856 -0.026 RESID 7 (I): H 8.770 8.770 8.505 0.265 RESID 8 (R): N 127.060 127.060 125.290 1.770 RESID 8 (R): HA 5.330 5.330 5.424 -0.094 RESID 8 (R): C 174.690 174.690 175.379 -0.689 RESID 8 (R): CA 55.070 55.070 54.668 0.402 RESID 8 (R): CB 32.370 32.370 33.334 -0.964 RESID 8 (R): H 8.480 8.480 8.527 -0.047 RESID 9 (I): N 127.670 127.670 123.362 4.308 RESID 9 (I): HA 4.800 4.800 4.418 0.382 RESID 9 (I): C 174.380 174.380 174.595 -0.215 RESID 9 (I): CA 60.240 60.240 60.127 0.114 RESID 9 (I): CB 39.860 39.860 41.927 -2.067 RESID 9 (I): H 9.540 9.540 8.894 0.646 RESID 10 (K): N 127.240 127.240 127.921 -0.681 RESID 10 (K): HA 5.220 5.220 5.041 0.179 RESID 10 (K): C 175.130 175.130 175.269 -0.139 RESID 10 (K): CA 54.760 54.760 55.088 -0.328 RESID 10 (K): CB 34.940 34.940 34.068 0.872 RESID 10 (K): H 9.050 9.050 8.611 0.439 RESID 11 (L): N 124.480 124.480 127.848 -3.368 RESID 11 (L): HA 5.450 5.450 4.807 0.643 RESID 11 (L): C 176.000 176.000 175.940 0.060 RESID 11 (L): CA 53.320 53.320 53.808 -0.488 RESID 11 (L): CB 46.960 46.960 43.118 3.841 RESID 11 (L): H 8.790 8.790 8.967 -0.177 RESID 12 (K): N 119.690 119.690 123.168 -3.478 RESID 12 (K): HA 5.570 5.570 5.300 0.270 RESID 12 (K): C 174.610 174.610 174.993 -0.383 RESID 12 (K): CA 54.600 54.600 54.699 -0.099 RESID 12 (K): CB 36.480 36.480 35.908 0.572 RESID 12 (K): H 8.550 8.550 8.560 -0.010 RESID 13 (A): N 120.780 120.780 125.445 -4.665 RESID 13 (A): HA 4.720 4.720 4.774 -0.054 RESID 13 (A): C 176.120 176.120 176.364 -0.244 RESID 13 (A): CA 52.230 52.230 51.859 0.371 RESID 13 (A): CB 24.780 24.780 21.806 2.974 RESID 13 (A): H 8.740 8.740 8.073 0.667 RESID 14 (Y): N 117.810 117.810 121.394 -3.584 RESID 14 (Y): HA 4.920 4.920 4.397 0.523 RESID 14 (Y): C 175.960 175.960 176.271 -0.311 RESID 14 (Y): CA 59.790 59.790 61.001 -1.211 RESID 14 (Y): CB 38.840 38.840 38.862 -0.022 RESID 14 (Y): H 8.670 8.670 8.876 -0.206 RESID 15 (D): N 118.650 118.650 117.668 0.982 RESID 15 (D): HA 4.890 4.890 4.784 0.106 RESID 15 (D): C 175.980 175.980 176.973 -0.993 RESID 15 (D): CA 52.830 52.830 53.054 -0.224 RESID 15 (D): CB 42.420 42.420 41.382 1.038 RESID 15 (D): H 7.390 7.390 7.975 -0.585 RESID 16 (H): N 124.080 124.080 125.413 -1.333 RESID 16 (H): HA 3.830 3.830 4.165 -0.335 RESID 16 (H): C 176.000 176.000 176.714 -0.714 RESID 16 (H): CA 59.190 59.190 58.508 0.682 RESID 16 (H): CB 29.030 29.030 28.810 0.220 RESID 16 (H): H 8.190 8.190 8.789 -0.599 RESID 17 (E): N 121.830 121.830 118.338 3.492 RESID 17 (E): HA 4.040 4.040 3.729 0.311 RESID 17 (E): C 179.540 179.540 178.095 1.445 RESID 17 (E): CA 59.520 59.520 58.725 0.795 RESID 17 (E): CB 29.020 29.020 28.833 0.187 RESID 17 (E): H 7.740 7.740 7.172 0.568 RESID 18 (L): N 121.120 121.120 120.326 0.794 RESID 18 (L): HA 4.030 4.030 4.105 -0.075 RESID 18 (L): C 180.600 180.600 178.465 2.135 RESID 18 (L): CA 57.050 57.050 57.315 -0.265 RESID 18 (L): CB 42.390 42.390 41.892 0.498 RESID 18 (L): H 7.510 7.510 7.429 0.081 RESID 19 (L): N 121.190 121.190 120.257 0.933 RESID 19 (L): HA 3.750 3.750 3.951 -0.201 RESID 19 (L): C 177.580 177.580 178.323 -0.743 RESID 19 (L): CA 57.950 57.950 58.004 -0.054 RESID 19 (L): CB 42.100 42.100 41.322 0.778 RESID 19 (L): H 7.780 7.780 8.036 -0.256 RESID 20 (D): N 119.750 119.750 119.082 0.668 RESID 20 (D): HA 4.490 4.490 4.331 0.159 RESID 20 (D): C 179.450 179.450 178.413 1.037 RESID 20 (D): CA 58.070 58.070 57.735 0.335 RESID 20 (D): CB 40.130 40.130 40.388 -0.258 RESID 20 (D): H 8.150 8.150 7.925 0.225 RESID 21 (E): N 120.710 120.710 119.538 1.172 RESID 21 (E): HA 4.080 4.080 4.032 0.048 RESID 21 (E): C 179.370 179.370 179.076 0.294 RESID 21 (E): CA 59.210 59.210 59.608 -0.398 RESID 21 (E): CB 29.650 29.650 29.501 0.149 RESID 21 (E): H 8.050 8.050 7.562 0.488 RESID 22 (S): N 116.150 116.150 115.465 0.685 RESID 22 (S): HA 4.090 4.090 4.241 -0.151 RESID 22 (S): C 175.000 175.000 176.476 -1.476 RESID 22 (S): CA 62.900 62.900 61.531 1.369 RESID 22 (S): CB 62.900 62.900 62.612 0.288 RESID 22 (S): H 7.950 7.950 7.831 0.119 RESID 23 (A): N 123.240 123.240 124.322 -1.082 RESID 23 (A): HA 3.760 3.760 4.152 -0.392 RESID 23 (A): C 178.540 178.540 179.161 -0.621 RESID 23 (A): CA 55.190 55.190 55.120 0.070 RESID 23 (A): CB 17.870 17.870 18.333 -0.463 RESID 23 (A): H 8.560 8.560 7.861 0.699 RESID 24 (K): N 116.780 116.780 119.266 -2.486 RESID 24 (K): HA 3.840 3.840 3.957 -0.117 RESID 24 (K): C 178.720 178.720 178.780 -0.060 RESID 24 (K): CA 59.940 59.940 59.958 -0.018 RESID 24 (K): CB 32.250 32.250 32.348 -0.098 RESID 24 (K): H 7.750 7.750 8.373 -0.623 RESID 25 (K): N 118.950 118.950 118.326 0.624 RESID 25 (K): HA 4.040 4.040 4.091 -0.051 RESID 25 (K): C 178.720 178.720 179.269 -0.549 RESID 25 (K): CA 59.000 59.000 59.507 -0.507 RESID 25 (K): CB 32.120 32.120 32.454 -0.334 RESID 25 (K): H 7.580 7.580 7.659 -0.079 RESID 26 (I): N 118.310 118.310 120.443 -2.133 RESID 26 (I): HA 3.470 3.470 3.752 -0.282 RESID 26 (I): CA 65.060 65.060 65.146 -0.086 RESID 26 (I): CB 36.720 36.720 37.836 -1.116 RESID 26 (I): H 7.610 7.610 7.696 -0.086 RESID 27 (V): N 118.900 118.900 120.737 -1.837 RESID 27 (V): HA 3.390 3.390 3.574 -0.184 RESID 27 (V): C 177.550 177.550 178.204 -0.654 RESID 27 (V): CA 67.630 67.630 66.372 1.258 RESID 27 (V): CB 31.420 31.420 30.643 0.777 RESID 27 (V): H 7.950 7.950 8.640 -0.690 RESID 28 (E): N 118.800 118.800 120.374 -1.574 RESID 28 (E): HA 3.980 3.980 3.989 -0.009 RESID 28 (E): C 180.130 180.130 179.452 0.678 RESID 28 (E): CA 59.740 59.740 60.010 -0.270 RESID 28 (E): CB 29.380 29.380 29.559 -0.179 RESID 28 (E): H 8.180 8.180 8.301 -0.121 RESID 29 (V): N 120.730 120.730 119.835 0.895 RESID 29 (V): HA 3.710 3.710 3.784 -0.074 RESID 29 (V): C 179.240 179.240 177.838 1.402 RESID 29 (V): CA 66.290 66.290 66.348 -0.058 RESID 29 (V): CB 31.420 31.420 31.505 -0.085 RESID 29 (V): H 8.120 8.120 7.813 0.307 RESID 30 (A): N 123.770 123.770 122.932 0.838 RESID 30 (A): HA 3.880 3.880 4.072 -0.192 RESID 30 (A): C 179.630 179.630 179.951 -0.321 RESID 30 (A): CA 55.560 55.560 54.997 0.563 RESID 30 (A): CB 18.000 18.000 18.413 -0.413 RESID 30 (A): H 8.310 8.310 8.459 -0.149 RESID 31 (K): N 118.260 118.260 117.991 0.269 RESID 31 (K): HA 4.200 4.200 4.098 0.102 RESID 31 (K): C 180.710 180.710 178.562 2.148 RESID 31 (K): CA 59.910 59.910 58.824 1.086 RESID 31 (K): CB 32.270 32.270 32.403 -0.133 RESID 31 (K): H 8.710 8.710 8.412 0.298 RESID 32 (S): N 115.760 115.760 112.858 2.902 RESID 32 (S): HA 4.380 4.380 4.314 0.066 RESID 32 (S): C 175.120 175.120 174.822 0.298 RESID 32 (S): CA 61.300 61.300 60.381 0.919 RESID 32 (S): CB 63.220 63.220 63.460 -0.240 RESID 32 (S): H 8.310 8.310 7.778 0.532 RESID 33 (T): N 108.990 108.990 116.988 -7.998 RESID 33 (T): HA 4.490 4.490 4.374 0.116 RESID 33 (T): C 173.390 173.390 174.018 -0.628 RESID 33 (T): CA 60.910 60.910 62.889 -1.979 RESID 33 (T): CB 68.860 68.860 69.713 -0.853 RESID 33 (T): H 7.330 7.330 7.427 -0.097 RESID 34 (N): N 115.250 115.250 120.002 -4.752 RESID 34 (N): HA 4.450 4.450 4.419 0.031 RESID 34 (N): C 174.490 174.490 175.767 -1.277 RESID 34 (N): CA 54.800 54.800 55.495 -0.695 RESID 34 (N): CB 37.160 37.160 38.859 -1.699 RESID 34 (N): H 7.910 7.910 8.632 -0.722 RESID 35 (S): N 113.160 113.160 114.063 -0.903 RESID 35 (S): HA 4.830 4.830 4.467 0.363 RESID 35 (S): C 173.250 173.250 174.110 -0.860 RESID 35 (S): CA 58.550 58.550 59.237 -0.687 RESID 35 (S): CB 64.910 64.910 63.834 1.076 RESID 35 (S): H 7.800 7.800 7.473 0.328 RESID 36 (K): N 123.770 123.770 121.332 2.438 RESID 36 (K): HA 4.420 4.420 4.616 -0.196 RESID 36 (K): C 175.270 175.270 175.071 0.199 RESID 36 (K): CA 56.290 56.290 55.306 0.984 RESID 36 (K): CB 33.390 33.390 35.515 -2.125 RESID 36 (K): H 8.390 8.390 7.908 0.482 RESID 37 (V): N 119.710 119.710 121.947 -2.237 RESID 37 (V): HA 5.010 5.010 4.750 0.260 RESID 37 (V): C 175.120 175.120 175.238 -0.118 RESID 37 (V): CA 59.800 59.800 60.428 -0.628 RESID 37 (V): CB 35.260 35.260 34.250 1.010 RESID 37 (V): H 8.130 8.130 8.424 -0.294 RESID 38 (S): N 121.650 121.650 119.657 1.993 RESID 38 (S): HA 4.810 4.810 4.825 -0.015 RESID 38 (S): C 173.290 173.290 173.269 0.021 RESID 38 (S): CA 56.930 56.930 56.672 0.258 RESID 38 (S): CB 64.420 64.420 64.307 0.113 RESID 38 (S): H 9.060 9.060 9.234 -0.174 RESID 39 (G): N 112.740 112.740 112.809 -0.069 RESID 39 (G): CA 43.180 43.180 44.602 -1.422 RESID 39 (G): H 8.430 8.430 8.214 0.216 RESID 40 (P): HA 4.760 4.760 4.436 0.324 RESID 40 (P): C 175.760 175.760 175.802 -0.042 RESID 40 (P): CA 61.350 61.350 63.145 -1.795 RESID 40 (P): CB 34.780 34.780 32.651 2.129 RESID 41 (I): N 125.440 125.440 124.706 0.734 RESID 41 (I): HA 4.750 4.750 4.440 0.310 RESID 41 (I): CA 57.700 57.700 58.926 -1.226 RESID 41 (I): CB 40.570 40.570 38.064 2.506 RESID 41 (I): H 9.560 9.560 8.954 0.606 RESID 42 (P): HA 4.820 4.820 4.545 0.275 RESID 42 (P): C 175.600 175.600 175.881 -0.281 RESID 42 (P): CA 62.720 62.720 62.877 -0.157 RESID 42 (P): CB 31.740 31.740 32.303 -0.563 RESID 43 (L): N 123.010 123.010 125.028 -2.018 RESID 43 (L): HA 4.830 4.830 4.850 -0.020 RESID 43 (L): CA 51.960 51.960 51.670 0.290 RESID 43 (L): CB 42.460 42.460 43.001 -0.541 RESID 43 (L): H 7.230 7.230 8.072 -0.842 RESID 44 (P): HA 4.370 4.370 4.530 -0.160 RESID 44 (P): C 176.620 176.620 175.922 0.698 RESID 44 (P): CA 63.660 63.660 62.831 0.829 RESID 44 (P): CB 31.780 31.780 31.847 -0.067 RESID 45 (T): N 121.280 121.280 118.105 3.175 RESID 45 (T): HA 4.380 4.380 4.355 0.025 RESID 45 (T): CA 63.240 63.240 62.322 0.918 RESID 45 (T): CB 69.520 69.520 69.792 -0.272 RESID 45 (T): H 8.360 8.360 8.150 0.210 RESID 46 (E): C 176.830 176.830 176.552 0.278 RESID 46 (E): CB 24.950 24.950 31.428 -6.478 RESID 47 (S): N 121.430 121.430 122.727 -1.297 RESID 47 (S): HA 4.910 4.910 4.038 0.872 RESID 47 (S): CA 55.810 55.810 60.900 -5.090 RESID 47 (S): CB 64.100 64.100 62.770 1.331 RESID 47 (S): H 7.820 7.820 9.106 -1.286 RESID 48 (R): HA 3.650 3.650 4.561 -0.911 RESID 48 (R): C 173.650 173.650 174.592 -0.942 RESID 48 (R): CA 58.000 58.000 55.574 2.426 RESID 48 (R): CB 28.170 28.170 32.495 -4.325 RESID 49 (V): N 119.480 119.480 120.192 -0.712 RESID 49 (V): HA 3.530 3.530 4.275 -0.745 RESID 49 (V): C 174.680 174.680 174.000 0.680 RESID 49 (V): CA 62.880 62.880 61.152 1.728 RESID 49 (V): CB 32.030 32.030 34.520 -2.490 RESID 49 (V): H 7.700 7.700 8.450 -0.750 RESID 50 (H): N 128.530 128.530 125.958 2.572 RESID 50 (H): HA 4.720 4.720 4.934 -0.214 RESID 50 (H): C 175.470 175.470 174.033 1.437 RESID 50 (H): CA 55.380 55.380 55.256 0.124 RESID 50 (H): CB 32.950 32.950 32.852 0.098 RESID 50 (H): H 8.350 8.350 8.367 -0.017 RESID 51 (K): N 117.460 117.460 120.488 -3.028 RESID 51 (K): HA 5.770 5.770 5.509 0.261 RESID 51 (K): C 177.900 177.900 175.430 2.470 RESID 51 (K): CA 55.210 55.210 54.933 0.277 RESID 51 (K): CB 39.360 39.360 35.971 3.389 RESID 51 (K): H 8.940 8.940 8.641 0.299 RESID 52 (R): N 120.830 120.830 120.826 0.004 RESID 52 (R): HA 5.240 5.240 5.097 0.143 RESID 52 (R): C 173.860 173.860 174.138 -0.278 RESID 52 (R): CA 53.070 53.070 54.812 -1.742 RESID 52 (R): CB 34.830 34.830 34.533 0.297 RESID 52 (R): H 8.990 8.990 8.896 0.094 RESID 53 (L): N 122.250 122.250 124.052 -1.802 RESID 53 (L): HA 5.440 5.440 5.400 0.040 RESID 53 (L): C 176.140 176.140 174.688 1.452 RESID 53 (L): CA 53.800 53.800 53.522 0.278 RESID 53 (L): CB 46.410 46.410 46.294 0.116 RESID 53 (L): H 8.880 8.880 9.197 -0.317 RESID 54 (I): N 124.790 124.790 126.660 -1.870 RESID 54 (I): HA 4.420 4.420 4.598 -0.178 RESID 54 (I): C 173.160 173.160 174.445 -1.285 RESID 54 (I): CA 61.420 61.420 60.252 1.168 RESID 54 (I): CB 43.480 43.480 40.472 3.008 RESID 54 (I): H 9.280 9.280 9.203 0.077 RESID 55 (D): N 126.260 126.260 128.068 -1.808 RESID 55 (D): HA 5.800 5.800 5.357 0.443 RESID 55 (D): C 175.300 175.300 175.268 0.032 RESID 55 (D): CA 53.120 53.120 52.903 0.217 RESID 55 (D): CB 43.530 43.530 43.209 0.321 RESID 55 (D): H 8.560 8.560 8.689 -0.129 RESID 56 (I): N 122.260 122.260 122.168 0.092 RESID 56 (I): HA 4.620 4.620 4.654 -0.034 RESID 56 (I): C 174.610 174.610 175.242 -0.632 RESID 56 (I): CA 60.160 60.160 60.362 -0.202 RESID 56 (I): CB 38.520 38.520 40.685 -2.165 RESID 56 (I): H 9.100 9.100 8.993 0.107 RESID 57 (I): N 128.860 128.860 127.207 1.653 RESID 57 (I): HA 4.200 4.200 4.365 -0.165 RESID 57 (I): C 174.350 174.350 174.871 -0.521 RESID 57 (I): CA 60.810 60.810 60.251 0.559 RESID 57 (I): CB 39.300 39.300 40.783 -1.483 RESID 57 (I): H 8.480 8.480 9.076 -0.596 RESID 58 (D): N 122.140 122.140 122.783 -0.643 RESID 58 (D): HA 4.450 4.450 4.395 0.055 RESID 58 (D): CA 55.110 55.110 54.437 0.673 RESID 58 (D): CB 39.500 39.500 40.549 -1.049 RESID 58 (D): H 8.760 8.760 8.755 0.005 RESID 59 (P): HA 4.430 4.430 4.445 -0.015 RESID 59 (P): C 176.690 176.690 176.177 0.513 RESID 59 (P): CA 62.260 62.260 62.887 -0.627 RESID 59 (P): CB 31.590 31.590 32.430 -0.840 RESID 60 (S): N 117.890 117.890 116.903 0.987 RESID 60 (S): HA 4.920 4.920 4.920 0.000 RESID 60 (S): CA 56.020 56.020 55.230 0.790 RESID 60 (S): CB 64.140 64.140 64.239 -0.099 RESID 60 (S): H 8.050 8.050 7.886 0.164 RESID 61 (P): HA 4.240 4.240 4.371 -0.131 RESID 61 (P): CA 66.000 66.000 64.877 1.123 RESID 61 (P): CB 32.100 32.100 31.991 0.109 RESID 62 (K): HA 4.150 4.150 4.144 0.006 RESID 62 (K): C 179.040 179.040 178.375 0.665 RESID 62 (K): CA 58.690 58.690 59.359 -0.669 RESID 62 (K): CB 32.330 32.330 32.180 0.150 RESID 63 (T): N 118.760 118.760 116.378 2.382 RESID 63 (T): HA 3.880 3.880 4.127 -0.247 RESID 63 (T): C 175.480 175.480 176.357 -0.877 RESID 63 (T): CA 66.680 66.680 66.626 0.053 RESID 63 (T): CB 68.380 68.380 68.893 -0.513 RESID 63 (T): H 7.940 7.940 7.489 0.451 RESID 64 (I): N 119.800 119.800 122.129 -2.329 RESID 64 (I): HA 3.460 3.460 3.602 -0.142 RESID 64 (I): C 176.830 176.830 177.397 -0.567 RESID 64 (I): CA 65.180 65.180 65.355 -0.175 RESID 64 (I): CB 36.720 36.720 37.652 -0.932 RESID 64 (I): H 7.620 7.620 7.369 0.251 RESID 65 (D): N 118.090 118.090 120.227 -2.137 RESID 65 (D): HA 4.220 4.220 4.295 -0.075 RESID 65 (D): C 177.620 177.620 178.556 -0.936 RESID 65 (D): CA 57.910 57.910 57.414 0.496 RESID 65 (D): CB 42.150 42.150 40.023 2.127 RESID 65 (D): H 7.790 7.790 7.812 -0.022 RESID 66 (A): N 118.370 118.370 122.287 -3.917 RESID 66 (A): HA 3.950 3.950 4.118 -0.168 RESID 66 (A): C 181.140 181.140 179.769 1.371 RESID 66 (A): CA 54.970 54.970 54.930 0.040 RESID 66 (A): CB 18.670 18.670 18.396 0.274 RESID 66 (A): H 7.620 7.620 7.617 0.003 RESID 67 (L): N 118.030 118.030 119.601 -1.571 RESID 67 (L): HA 3.950 3.950 4.052 -0.102 RESID 67 (L): C 178.210 178.210 178.318 -0.108 RESID 67 (L): CA 57.420 57.420 57.673 -0.253 RESID 67 (L): CB 42.100 42.100 41.459 0.640 RESID 67 (L): H 8.180 8.180 7.526 0.654 RESID 68 (M): N 114.280 114.280 115.806 -1.526 RESID 68 (M): HA 4.260 4.260 4.155 0.105 RESID 68 (M): C 177.050 177.050 178.678 -1.628 RESID 68 (M): CA 56.990 56.990 58.051 -1.061 RESID 68 (M): CB 32.390 32.390 32.596 -0.207 RESID 68 (M): H 7.770 7.770 7.829 -0.059 RESID 69 (R): N 115.480 115.480 117.244 -1.764 RESID 69 (R): HA 4.410 4.410 4.275 0.135 RESID 69 (R): C 176.480 176.480 177.010 -0.530 RESID 69 (R): CA 55.560 55.560 57.750 -2.190 RESID 69 (R): CB 30.970 30.970 31.132 -0.162 RESID 69 (R): H 7.180 7.180 7.519 -0.339 RESID 70 (I): N 119.930 119.930 119.442 0.488 RESID 70 (I): HA 3.930 3.930 4.136 -0.206 RESID 70 (I): CA 62.270 62.270 60.437 1.833 RESID 70 (I): CB 39.050 39.050 39.195 -0.145 RESID 70 (I): H 7.070 7.070 7.511 -0.441 RESID 71 (N): HA 4.860 4.860 4.800 0.060 RESID 71 (N): C 174.190 174.190 175.370 -1.180 RESID 71 (N): CA 52.330 52.330 52.332 -0.002 RESID 71 (N): CB 39.180 39.180 39.932 -0.752 RESID 72 (L): N 125.700 125.700 125.560 0.140 RESID 72 (L): HA 4.610 4.610 4.254 0.356 RESID 72 (L): CA 52.410 52.410 54.428 -2.018 RESID 72 (L): CB 41.670 41.670 42.191 -0.521 RESID 72 (L): H 8.440 8.440 8.431 0.009 RESID 73 (P): HA 4.420 4.420 4.454 -0.034 RESID 73 (P): C 176.110 176.110 176.146 -0.036 RESID 73 (P): CA 62.240 62.240 62.399 -0.159 RESID 73 (P): CB 32.450 32.450 32.491 -0.041 RESID 74 (A): N 123.290 123.290 124.254 -0.964 RESID 74 (A): HA 4.170 4.170 4.194 -0.024 RESID 74 (A): C 178.430 178.430 178.594 -0.164 RESID 74 (A): CA 53.550 53.550 53.058 0.492 RESID 74 (A): CB 18.300 18.300 19.107 -0.807 RESID 74 (A): H 8.160 8.160 8.250 -0.090 RESID 75 (G): N 106.750 106.750 108.791 -2.041 RESID 75 (G): C 174.140 174.140 173.292 0.848 RESID 75 (G): CA 45.020 45.020 45.105 -0.084 RESID 75 (G): H 8.420 8.420 8.735 -0.315 RESID 76 (V): N 120.550 120.550 118.972 1.578 RESID 76 (V): HA 4.660 4.660 4.989 -0.329 RESID 76 (V): C 174.120 174.120 174.761 -0.641 RESID 76 (V): CA 61.070 61.070 60.216 0.854 RESID 76 (V): CB 32.960 32.960 34.428 -1.468 RESID 76 (V): H 7.460 7.460 7.337 0.123 RESID 77 (D): N 128.070 128.070 125.830 2.240 RESID 77 (D): HA 4.970 4.970 4.994 -0.024 RESID 77 (D): C 175.020 175.020 174.679 0.341 RESID 77 (D): CA 53.550 53.550 52.432 1.118 RESID 77 (D): CB 43.840 43.840 43.802 0.038 RESID 77 (D): H 8.950 8.950 9.012 -0.062 RESID 78 (V): N 122.000 122.000 119.049 2.951 RESID 78 (V): HA 4.850 4.850 4.871 -0.021 RESID 78 (V): C 174.280 174.280 175.152 -0.872 RESID 78 (V): CA 60.720 60.720 60.181 0.539 RESID 78 (V): CB 34.600 34.600 35.078 -0.478 RESID 78 (V): H 8.460 8.460 8.338 0.122 RESID 79 (E): N 127.380 127.380 125.134 2.246 RESID 79 (E): CA 54.800 54.800 55.630 -0.830 RESID 79 (E): CB 33.610 33.610 31.350 2.260 RESID 79 (E): H 8.820 8.820 8.592 0.228 N HA C CA CB H RESID 4 (G): 1.427 ----- -0.320 -0.065 ----- -0.155 RESID 5 (Q): 0.892 -0.112 0.307 1.444 -0.507 0.389 RESID 6 (K): 1.249 0.146 -0.089 0.721 -0.081 -0.218 RESID 7 (I): -1.345 0.129 -1.130 0.238 -0.026 0.265 RESID 8 (R): 1.770 -0.094 -0.689 0.402 -0.964 -0.047 RESID 9 (I): 4.308 0.382 -0.215 0.114 -2.067 0.646 RESID 10 (K): -0.681 0.179 -0.139 -0.328 0.872 0.439 RESID 11 (L): -3.368 0.643 0.060 -0.488 3.841 -0.177 RESID 12 (K): -3.478 0.270 -0.383 -0.099 0.572 -0.010 RESID 13 (A): -4.665 -0.054 -0.244 0.371 2.974 0.667 RESID 14 (Y): -3.584 0.523 -0.311 -1.211 -0.022 -0.206 RESID 15 (D): 0.982 0.106 -0.993 -0.224 1.038 -0.585 RESID 16 (H): -1.333 -0.335 -0.714 0.682 0.220 -0.599 RESID 17 (E): 3.492 0.311 1.445 0.795 0.187 0.568 RESID 18 (L): 0.794 -0.075 2.135 -0.265 0.498 0.081 RESID 19 (L): 0.933 -0.201 -0.743 -0.054 0.778 -0.256 RESID 20 (D): 0.668 0.159 1.037 0.335 -0.258 0.225 RESID 21 (E): 1.172 0.048 0.294 -0.398 0.149 0.488 RESID 22 (S): 0.685 -0.151 -1.476 1.369 0.288 0.119 RESID 23 (A): -1.082 -0.392 -0.621 0.070 -0.463 0.699 RESID 24 (K): -2.486 -0.117 -0.060 -0.018 -0.098 -0.623 RESID 25 (K): 0.624 -0.051 -0.549 -0.507 -0.334 -0.079 RESID 26 (I): -2.133 -0.282 ----- -0.086 -1.116 -0.086 RESID 27 (V): -1.837 -0.184 -0.654 1.258 0.777 -0.690 RESID 28 (E): -1.574 -0.009 0.678 -0.270 -0.179 -0.121 RESID 29 (V): 0.895 -0.074 1.402 -0.058 -0.085 0.307 RESID 30 (A): 0.838 -0.192 -0.321 0.563 -0.413 -0.149 RESID 31 (K): 0.269 0.102 2.148 1.086 -0.133 0.298 RESID 32 (S): 2.902 0.066 0.298 0.919 -0.240 0.532 RESID 33 (T): -7.998 0.116 -0.628 -1.979 -0.853 -0.097 RESID 34 (N): -4.752 0.031 -1.277 -0.695 -1.699 -0.722 RESID 35 (S): -0.903 0.363 -0.860 -0.687 1.076 0.328 RESID 36 (K): 2.438 -0.196 0.199 0.984 -2.125 0.482 RESID 37 (V): -2.237 0.260 -0.118 -0.628 1.010 -0.294 RESID 38 (S): 1.993 -0.015 0.021 0.258 0.113 -0.174 RESID 39 (G): -0.069 ----- ----- -1.422 ----- 0.216 RESID 40 (P): ----- 0.324 -0.042 -1.795 2.129 ----- RESID 41 (I): 0.734 0.310 ----- -1.226 2.506 0.606 RESID 42 (P): ----- 0.275 -0.281 -0.157 -0.563 ----- RESID 43 (L): -2.018 -0.020 ----- 0.290 -0.541 -0.842 RESID 44 (P): ----- -0.160 0.698 0.829 -0.067 ----- RESID 45 (T): 3.175 0.025 ----- 0.918 -0.272 0.210 RESID 46 (E): ----- ----- 0.278 ----- -6.478 ----- RESID 47 (S): -1.297 0.872 ----- -5.090 1.331 -1.286 RESID 48 (R): ----- -0.911 -0.942 2.426 -4.325 ----- RESID 49 (V): -0.712 -0.745 0.680 1.728 -2.490 -0.750 RESID 50 (H): 2.572 -0.214 1.437 0.124 0.098 -0.017 RESID 51 (K): -3.028 0.261 2.470 0.277 3.389 0.299 RESID 52 (R): 0.004 0.143 -0.278 -1.742 0.297 0.094 RESID 53 (L): -1.802 0.040 1.452 0.278 0.116 -0.317 RESID 54 (I): -1.870 -0.178 -1.285 1.168 3.008 0.077 RESID 55 (D): -1.808 0.443 0.032 0.217 0.321 -0.129 RESID 56 (I): 0.092 -0.034 -0.632 -0.202 -2.165 0.107 RESID 57 (I): 1.653 -0.165 -0.521 0.559 -1.483 -0.596 RESID 58 (D): -0.643 0.055 ----- 0.673 -1.049 0.005 RESID 59 (P): ----- -0.015 0.513 -0.627 -0.840 ----- RESID 60 (S): 0.987 0.000 ----- 0.790 -0.099 0.164 RESID 61 (P): ----- -0.131 ----- 1.123 0.109 ----- RESID 62 (K): ----- 0.006 0.665 -0.669 0.150 ----- RESID 63 (T): 2.382 -0.247 -0.877 0.053 -0.513 0.451 RESID 64 (I): -2.329 -0.142 -0.567 -0.175 -0.932 0.251 RESID 65 (D): -2.137 -0.075 -0.936 0.496 2.127 -0.022 RESID 66 (A): -3.917 -0.168 1.371 0.040 0.274 0.003 RESID 67 (L): -1.571 -0.102 -0.108 -0.253 0.640 0.654 RESID 68 (M): -1.526 0.105 -1.628 -1.061 -0.207 -0.059 RESID 69 (R): -1.764 0.135 -0.530 -2.190 -0.162 -0.339 RESID 70 (I): 0.488 -0.206 ----- 1.833 -0.145 -0.441 RESID 71 (N): ----- 0.060 -1.180 -0.002 -0.752 ----- RESID 72 (L): 0.140 0.356 ----- -2.018 -0.521 0.009 RESID 73 (P): ----- -0.034 -0.036 -0.159 -0.041 ----- RESID 74 (A): -0.964 -0.024 -0.164 0.492 -0.807 -0.090 RESID 75 (G): -2.041 ----- 0.848 -0.084 ----- -0.315 RESID 76 (V): 1.578 -0.329 -0.641 0.854 -1.468 0.123 RESID 77 (D): 2.240 -0.024 0.341 1.118 0.038 -0.062 RESID 78 (V): 2.951 -0.021 -0.872 0.539 -0.478 0.122 RESID 79 (E): 2.246 ----- ----- -0.830 2.260 0.228 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 66 Average Difference: 0.354 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 79 Average Difference: -0.038 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 65 Average Difference: 0.079 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 76 Average Difference: -0.015 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 73 Average Difference: 0.067 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 66 Average Difference: 0.006 +/- 0.409 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.945 -1.545 RESID 3 (G): CA 45.570 45.570 44.763 0.807 RESID 4 (G): N 109.110 109.110 106.763 2.347 RESID 4 (G): C 174.070 174.070 174.407 -0.337 RESID 4 (G): CA 45.410 45.410 45.313 0.097 RESID 4 (G): H 8.380 8.380 8.431 -0.051 RESID 5 (Q): N 119.810 119.810 119.349 0.461 RESID 5 (Q): HA 4.470 4.470 4.553 -0.083 RESID 5 (Q): C 174.980 174.980 174.601 0.379 RESID 5 (Q): CA 56.300 56.300 54.992 1.308 RESID 5 (Q): CB 30.080 30.080 30.335 -0.255 RESID 5 (Q): H 8.280 8.280 7.910 0.370 RESID 6 (K): N 120.240 120.240 119.078 1.162 RESID 6 (K): HA 5.080 5.080 5.255 -0.175 RESID 6 (K): C 175.110 175.110 174.977 0.133 RESID 6 (K): CA 55.330 55.330 54.274 1.056 RESID 6 (K): CB 35.450 35.450 35.760 -0.310 RESID 6 (K): H 8.080 8.080 8.330 -0.250 RESID 7 (I): N 120.690 120.690 121.202 -0.512 RESID 7 (I): HA 4.540 4.540 4.376 0.164 RESID 7 (I): C 173.880 173.880 175.065 -1.185 RESID 7 (I): CA 60.520 60.520 59.370 1.150 RESID 7 (I): CB 40.830 40.830 40.695 0.135 RESID 7 (I): H 8.770 8.770 8.452 0.318 RESID 8 (R): N 127.060 127.060 124.324 2.736 RESID 8 (R): HA 5.330 5.330 5.274 0.056 RESID 8 (R): C 174.690 174.690 175.260 -0.570 RESID 8 (R): CA 55.070 55.070 54.759 0.311 RESID 8 (R): CB 32.370 32.370 33.206 -0.836 RESID 8 (R): H 8.480 8.480 8.471 0.009 RESID 9 (I): N 127.670 127.670 124.563 3.107 RESID 9 (I): HA 4.800 4.800 4.406 0.394 RESID 9 (I): C 174.380 174.380 175.098 -0.718 RESID 9 (I): CA 60.240 60.240 60.025 0.215 RESID 9 (I): CB 39.860 39.860 41.381 -1.521 RESID 9 (I): H 9.540 9.540 8.619 0.921 RESID 10 (K): N 127.240 127.240 126.629 0.611 RESID 10 (K): HA 5.220 5.220 5.255 -0.035 RESID 10 (K): C 175.130 175.130 175.651 -0.521 RESID 10 (K): CA 54.760 54.760 55.206 -0.447 RESID 10 (K): CB 34.940 34.940 34.134 0.806 RESID 10 (K): H 9.050 9.050 8.593 0.457 RESID 11 (L): N 124.480 124.480 125.564 -1.084 RESID 11 (L): HA 5.450 5.450 4.925 0.525 RESID 11 (L): C 176.000 176.000 175.978 0.022 RESID 11 (L): CA 53.320 53.320 54.061 -0.741 RESID 11 (L): CB 46.960 46.960 43.140 3.820 RESID 11 (L): H 8.790 8.790 9.065 -0.275 RESID 12 (K): N 119.690 119.690 121.903 -2.213 RESID 12 (K): HA 5.570 5.570 5.193 0.377 RESID 12 (K): C 174.610 174.610 175.173 -0.563 RESID 12 (K): CA 54.600 54.600 54.785 -0.185 RESID 12 (K): CB 36.480 36.480 35.533 0.947 RESID 12 (K): H 8.550 8.550 8.335 0.215 RESID 13 (A): N 120.780 120.780 125.606 -4.826 RESID 13 (A): HA 4.720 4.720 4.811 -0.091 RESID 13 (A): C 176.120 176.120 176.224 -0.104 RESID 13 (A): CA 52.230 52.230 51.789 0.440 RESID 13 (A): CB 24.780 24.780 21.785 2.995 RESID 13 (A): H 8.740 8.740 7.913 0.827 RESID 14 (Y): N 117.810 117.810 120.919 -3.109 RESID 14 (Y): HA 4.920 4.920 4.455 0.465 RESID 14 (Y): C 175.960 175.960 176.491 -0.531 RESID 14 (Y): CA 59.790 59.790 60.894 -1.103 RESID 14 (Y): CB 38.840 38.840 39.030 -0.190 RESID 14 (Y): H 8.670 8.670 8.864 -0.194 RESID 15 (D): N 118.650 118.650 117.248 1.402 RESID 15 (D): HA 4.890 4.890 4.828 0.062 RESID 15 (D): C 175.980 175.980 176.838 -0.858 RESID 15 (D): CA 52.830 52.830 52.764 0.066 RESID 15 (D): CB 42.420 42.420 41.597 0.823 RESID 15 (D): H 7.390 7.390 8.002 -0.612 RESID 16 (H): N 124.080 124.080 125.366 -1.286 RESID 16 (H): HA 3.830 3.830 4.167 -0.337 RESID 16 (H): C 176.000 176.000 176.632 -0.632 RESID 16 (H): CA 59.190 59.190 59.026 0.164 RESID 16 (H): CB 29.030 29.030 28.593 0.437 RESID 16 (H): H 8.190 8.190 8.836 -0.646 RESID 17 (E): N 121.830 121.830 119.457 2.373 RESID 17 (E): HA 4.040 4.040 3.724 0.316 RESID 17 (E): C 179.540 179.540 178.325 1.215 RESID 17 (E): CA 59.520 59.520 59.088 0.432 RESID 17 (E): CB 29.020 29.020 28.800 0.220 RESID 17 (E): H 7.740 7.740 6.862 0.878 RESID 18 (L): N 121.120 121.120 119.974 1.146 RESID 18 (L): HA 4.030 4.030 4.176 -0.146 RESID 18 (L): C 180.600 180.600 178.173 2.427 RESID 18 (L): CA 57.050 57.050 57.629 -0.579 RESID 18 (L): CB 42.390 42.390 42.029 0.361 RESID 18 (L): H 7.510 7.510 7.545 -0.035 RESID 19 (L): N 121.190 121.190 120.789 0.401 RESID 19 (L): HA 3.750 3.750 4.012 -0.262 RESID 19 (L): C 177.580 177.580 178.288 -0.708 RESID 19 (L): CA 57.950 57.950 57.656 0.294 RESID 19 (L): CB 42.100 42.100 41.347 0.753 RESID 19 (L): H 7.780 7.780 7.947 -0.167 RESID 20 (D): N 119.750 119.750 119.428 0.322 RESID 20 (D): HA 4.490 4.490 4.293 0.197 RESID 20 (D): C 179.450 179.450 178.422 1.028 RESID 20 (D): CA 58.070 58.070 57.690 0.380 RESID 20 (D): CB 40.130 40.130 40.600 -0.470 RESID 20 (D): H 8.150 8.150 8.531 -0.381 RESID 21 (E): N 120.710 120.710 119.626 1.084 RESID 21 (E): HA 4.080 4.080 3.989 0.091 RESID 21 (E): C 179.370 179.370 179.320 0.050 RESID 21 (E): CA 59.210 59.210 59.551 -0.341 RESID 21 (E): CB 29.650 29.650 29.579 0.071 RESID 21 (E): H 8.050 8.050 7.670 0.380 RESID 22 (S): N 116.150 116.150 115.616 0.534 RESID 22 (S): HA 4.090 4.090 4.182 -0.092 RESID 22 (S): C 175.000 175.000 176.576 -1.576 RESID 22 (S): CA 62.900 62.900 61.817 1.083 RESID 22 (S): CB 62.900 62.900 62.791 0.109 RESID 22 (S): H 7.950 7.950 7.803 0.147 RESID 23 (A): N 123.240 123.240 124.438 -1.198 RESID 23 (A): HA 3.760 3.760 4.153 -0.393 RESID 23 (A): C 178.540 178.540 179.350 -0.810 RESID 23 (A): CA 55.190 55.190 55.137 0.053 RESID 23 (A): CB 17.870 17.870 18.376 -0.506 RESID 23 (A): H 8.560 8.560 7.919 0.641 RESID 24 (K): N 116.780 116.780 119.366 -2.586 RESID 24 (K): HA 3.840 3.840 3.998 -0.158 RESID 24 (K): C 178.720 178.720 178.449 0.271 RESID 24 (K): CA 59.940 59.940 59.197 0.743 RESID 24 (K): CB 32.250 32.250 32.163 0.087 RESID 24 (K): H 7.750 7.750 8.340 -0.590 RESID 25 (K): N 118.950 118.950 119.912 -0.962 RESID 25 (K): HA 4.040 4.040 4.066 -0.026 RESID 25 (K): C 178.720 178.720 178.879 -0.159 RESID 25 (K): CA 59.000 59.000 59.590 -0.590 RESID 25 (K): CB 32.120 32.120 32.265 -0.145 RESID 25 (K): H 7.580 7.580 7.930 -0.350 RESID 26 (I): N 118.310 118.310 120.112 -1.802 RESID 26 (I): HA 3.470 3.470 3.691 -0.221 RESID 26 (I): CA 65.060 65.060 65.151 -0.091 RESID 26 (I): CB 36.720 36.720 37.988 -1.268 RESID 26 (I): H 7.610 7.610 7.725 -0.115 RESID 27 (V): N 118.900 118.900 120.944 -2.044 RESID 27 (V): HA 3.390 3.390 3.473 -0.083 RESID 27 (V): C 177.550 177.550 178.020 -0.470 RESID 27 (V): CA 67.630 67.630 67.521 0.109 RESID 27 (V): CB 31.420 31.420 31.270 0.150 RESID 27 (V): H 7.950 7.950 8.547 -0.597 RESID 28 (E): N 118.800 118.800 120.514 -1.714 RESID 28 (E): HA 3.980 3.980 4.030 -0.050 RESID 28 (E): C 180.130 180.130 179.365 0.765 RESID 28 (E): CA 59.740 59.740 59.970 -0.230 RESID 28 (E): CB 29.380 29.380 29.687 -0.307 RESID 28 (E): H 8.180 8.180 8.197 -0.017 RESID 29 (V): N 120.730 120.730 119.800 0.930 RESID 29 (V): HA 3.710 3.710 3.683 0.027 RESID 29 (V): C 179.240 179.240 177.998 1.242 RESID 29 (V): CA 66.290 66.290 65.764 0.526 RESID 29 (V): CB 31.420 31.420 31.703 -0.284 RESID 29 (V): H 8.120 8.120 7.905 0.215 RESID 30 (A): N 123.770 123.770 122.762 1.008 RESID 30 (A): HA 3.880 3.880 3.955 -0.075 RESID 30 (A): C 179.630 179.630 178.846 0.784 RESID 30 (A): CA 55.560 55.560 55.502 0.058 RESID 30 (A): CB 18.000 18.000 18.420 -0.420 RESID 30 (A): H 8.310 8.310 8.619 -0.309 RESID 31 (K): N 118.260 118.260 118.590 -0.330 RESID 31 (K): HA 4.200 4.200 4.040 0.160 RESID 31 (K): C 180.710 180.710 178.878 1.832 RESID 31 (K): CA 59.910 59.910 59.171 0.739 RESID 31 (K): CB 32.270 32.270 32.246 0.024 RESID 31 (K): H 8.710 8.710 8.533 0.177 RESID 32 (S): N 115.760 115.760 112.139 3.621 RESID 32 (S): HA 4.380 4.380 4.291 0.089 RESID 32 (S): C 175.120 175.120 175.001 0.119 RESID 32 (S): CA 61.300 61.300 60.076 1.224 RESID 32 (S): CB 63.220 63.220 63.473 -0.253 RESID 32 (S): H 8.310 8.310 7.775 0.535 RESID 33 (T): N 108.990 108.990 114.765 -5.775 RESID 33 (T): HA 4.490 4.490 4.361 0.129 RESID 33 (T): C 173.390 173.390 175.070 -1.680 RESID 33 (T): CA 60.910 60.910 61.855 -0.945 RESID 33 (T): CB 68.860 68.860 69.831 -0.971 RESID 33 (T): H 7.330 7.330 7.567 -0.237 RESID 34 (N): N 115.250 115.250 118.284 -3.034 RESID 34 (N): HA 4.450 4.450 4.527 -0.077 RESID 34 (N): C 174.490 174.490 175.997 -1.507 RESID 34 (N): CA 54.800 54.800 55.004 -0.204 RESID 34 (N): CB 37.160 37.160 38.358 -1.198 RESID 34 (N): H 7.910 7.910 8.694 -0.784 RESID 35 (S): N 113.160 113.160 115.349 -2.189 RESID 35 (S): HA 4.830 4.830 4.528 0.302 RESID 35 (S): C 173.250 173.250 173.484 -0.234 RESID 35 (S): CA 58.550 58.550 58.806 -0.256 RESID 35 (S): CB 64.910 64.910 64.667 0.243 RESID 35 (S): H 7.800 7.800 7.668 0.133 RESID 36 (K): N 123.770 123.770 121.737 2.033 RESID 36 (K): HA 4.420 4.420 4.619 -0.199 RESID 36 (K): C 175.270 175.270 174.863 0.407 RESID 36 (K): CA 56.290 56.290 55.104 1.186 RESID 36 (K): CB 33.390 33.390 35.704 -2.314 RESID 36 (K): H 8.390 8.390 8.302 0.088 RESID 37 (V): N 119.710 119.710 119.178 0.532 RESID 37 (V): HA 5.010 5.010 5.042 -0.032 RESID 37 (V): C 175.120 175.120 174.659 0.461 RESID 37 (V): CA 59.800 59.800 58.955 0.845 RESID 37 (V): CB 35.260 35.260 34.493 0.767 RESID 37 (V): H 8.130 8.130 8.332 -0.202 RESID 38 (S): N 121.650 121.650 120.043 1.607 RESID 38 (S): HA 4.810 4.810 4.850 -0.040 RESID 38 (S): C 173.290 173.290 173.260 0.030 RESID 38 (S): CA 56.930 56.930 57.433 -0.503 RESID 38 (S): CB 64.420 64.420 65.347 -0.927 RESID 38 (S): H 9.060 9.060 9.115 -0.055 RESID 39 (G): N 112.740 112.740 110.233 2.507 RESID 39 (G): CA 43.180 43.180 44.492 -1.312 RESID 39 (G): H 8.430 8.430 8.201 0.229 RESID 40 (P): HA 4.760 4.760 4.452 0.308 RESID 40 (P): C 175.760 175.760 175.739 0.021 RESID 40 (P): CA 61.350 61.350 63.127 -1.777 RESID 40 (P): CB 34.780 34.780 32.755 2.025 RESID 41 (I): N 125.440 125.440 123.719 1.721 RESID 41 (I): HA 4.750 4.750 4.509 0.241 RESID 41 (I): CA 57.700 57.700 58.617 -0.916 RESID 41 (I): CB 40.570 40.570 38.268 2.302 RESID 41 (I): H 9.560 9.560 8.966 0.594 RESID 42 (P): HA 4.820 4.820 4.580 0.240 RESID 42 (P): C 175.600 175.600 175.800 -0.200 RESID 42 (P): CA 62.720 62.720 62.824 -0.104 RESID 42 (P): CB 31.740 31.740 32.182 -0.442 RESID 43 (L): N 123.010 123.010 125.700 -2.690 RESID 43 (L): HA 4.830 4.830 4.851 -0.021 RESID 43 (L): CA 51.960 51.960 51.483 0.477 RESID 43 (L): CB 42.460 42.460 42.196 0.264 RESID 43 (L): H 7.230 7.230 8.508 -1.278 RESID 44 (P): HA 4.370 4.370 4.471 -0.102 RESID 44 (P): C 176.620 176.620 176.384 0.236 RESID 44 (P): CA 63.660 63.660 62.554 1.106 RESID 44 (P): CB 31.780 31.780 32.141 -0.361 RESID 45 (T): N 121.280 121.280 117.005 4.275 RESID 45 (T): HA 4.380 4.380 4.713 -0.333 RESID 45 (T): CA 63.240 63.240 61.363 1.877 RESID 45 (T): CB 69.520 69.520 69.823 -0.303 RESID 45 (T): H 8.360 8.360 8.155 0.205 RESID 46 (E): C 176.830 176.830 176.140 0.690 RESID 46 (E): CB 24.950 24.950 31.717 -6.767 RESID 47 (S): N 121.430 121.430 121.480 -0.050 RESID 47 (S): HA 4.910 4.910 4.120 0.790 RESID 47 (S): CA 55.810 55.810 59.296 -3.486 RESID 47 (S): CB 64.100 64.100 62.043 2.057 RESID 47 (S): H 7.820 7.820 9.147 -1.327 RESID 48 (R): HA 3.650 3.650 3.906 -0.256 RESID 48 (R): C 173.650 173.650 174.325 -0.675 RESID 48 (R): CA 58.000 58.000 56.957 1.043 RESID 48 (R): CB 28.170 28.170 29.367 -1.197 RESID 49 (V): N 119.480 119.480 117.087 2.393 RESID 49 (V): HA 3.530 3.530 4.203 -0.673 RESID 49 (V): C 174.680 174.680 175.291 -0.611 RESID 49 (V): CA 62.880 62.880 60.666 2.214 RESID 49 (V): CB 32.030 32.030 34.237 -2.207 RESID 49 (V): H 7.700 7.700 7.592 0.108 RESID 50 (H): N 128.530 128.530 125.596 2.934 RESID 50 (H): HA 4.720 4.720 4.901 -0.181 RESID 50 (H): C 175.470 175.470 174.081 1.389 RESID 50 (H): CA 55.380 55.380 55.321 0.059 RESID 50 (H): CB 32.950 32.950 32.346 0.604 RESID 50 (H): H 8.350 8.350 8.451 -0.101 RESID 51 (K): N 117.460 117.460 120.901 -3.441 RESID 51 (K): HA 5.770 5.770 5.641 0.129 RESID 51 (K): C 177.900 177.900 175.576 2.324 RESID 51 (K): CA 55.210 55.210 54.890 0.320 RESID 51 (K): CB 39.360 39.360 36.470 2.890 RESID 51 (K): H 8.940 8.940 8.726 0.214 RESID 52 (R): N 120.830 120.830 120.608 0.222 RESID 52 (R): HA 5.240 5.240 5.265 -0.025 RESID 52 (R): C 173.860 173.860 174.252 -0.392 RESID 52 (R): CA 53.070 53.070 54.837 -1.767 RESID 52 (R): CB 34.830 34.830 34.489 0.342 RESID 52 (R): H 8.990 8.990 8.566 0.424 RESID 53 (L): N 122.250 122.250 124.637 -2.387 RESID 53 (L): HA 5.440 5.440 5.586 -0.146 RESID 53 (L): C 176.140 176.140 174.835 1.305 RESID 53 (L): CA 53.800 53.800 53.332 0.468 RESID 53 (L): CB 46.410 46.410 46.307 0.103 RESID 53 (L): H 8.880 8.880 9.206 -0.326 RESID 54 (I): N 124.790 124.790 127.399 -2.609 RESID 54 (I): HA 4.420 4.420 4.722 -0.302 RESID 54 (I): C 173.160 173.160 174.805 -1.645 RESID 54 (I): CA 61.420 61.420 60.198 1.222 RESID 54 (I): CB 43.480 43.480 39.856 3.624 RESID 54 (I): H 9.280 9.280 8.899 0.381 RESID 55 (D): N 126.260 126.260 128.426 -2.166 RESID 55 (D): HA 5.800 5.800 5.532 0.268 RESID 55 (D): C 175.300 175.300 175.719 -0.419 RESID 55 (D): CA 53.120 53.120 52.908 0.212 RESID 55 (D): CB 43.530 43.530 42.886 0.644 RESID 55 (D): H 8.560 8.560 8.465 0.095 RESID 56 (I): N 122.260 122.260 121.019 1.241 RESID 56 (I): HA 4.620 4.620 4.660 -0.040 RESID 56 (I): C 174.610 174.610 175.607 -0.997 RESID 56 (I): CA 60.160 60.160 60.251 -0.091 RESID 56 (I): CB 38.520 38.520 40.768 -2.248 RESID 56 (I): H 9.100 9.100 8.790 0.310 RESID 57 (I): N 128.860 128.860 127.685 1.175 RESID 57 (I): HA 4.200 4.200 4.369 -0.169 RESID 57 (I): C 174.350 174.350 175.162 -0.812 RESID 57 (I): CA 60.810 60.810 60.230 0.580 RESID 57 (I): CB 39.300 39.300 40.704 -1.404 RESID 57 (I): H 8.480 8.480 9.217 -0.737 RESID 58 (D): N 122.140 122.140 123.665 -1.525 RESID 58 (D): HA 4.450 4.450 4.392 0.058 RESID 58 (D): CA 55.110 55.110 54.333 0.777 RESID 58 (D): CB 39.500 39.500 40.564 -1.064 RESID 58 (D): H 8.760 8.760 8.461 0.299 RESID 59 (P): HA 4.430 4.430 4.450 -0.020 RESID 59 (P): C 176.690 176.690 176.075 0.615 RESID 59 (P): CA 62.260 62.260 63.036 -0.776 RESID 59 (P): CB 31.590 31.590 32.545 -0.955 RESID 60 (S): N 117.890 117.890 118.194 -0.304 RESID 60 (S): HA 4.920 4.920 4.942 -0.022 RESID 60 (S): CA 56.020 56.020 55.486 0.534 RESID 60 (S): CB 64.140 64.140 64.176 -0.036 RESID 60 (S): H 8.050 8.050 7.836 0.214 RESID 61 (P): HA 4.240 4.240 4.404 -0.164 RESID 61 (P): CA 66.000 66.000 64.892 1.108 RESID 61 (P): CB 32.100 32.100 31.832 0.268 RESID 62 (K): HA 4.150 4.150 4.154 -0.004 RESID 62 (K): C 179.040 179.040 178.673 0.367 RESID 62 (K): CA 58.690 58.690 59.416 -0.726 RESID 62 (K): CB 32.330 32.330 32.008 0.322 RESID 63 (T): N 118.760 118.760 116.479 2.281 RESID 63 (T): HA 3.880 3.880 4.167 -0.287 RESID 63 (T): C 175.480 175.480 176.002 -0.522 RESID 63 (T): CA 66.680 66.680 66.723 -0.043 RESID 63 (T): CB 68.380 68.380 68.743 -0.363 RESID 63 (T): H 7.940 7.940 7.465 0.475 RESID 64 (I): N 119.800 119.800 122.214 -2.414 RESID 64 (I): HA 3.460 3.460 3.635 -0.175 RESID 64 (I): C 176.830 176.830 177.466 -0.636 RESID 64 (I): CA 65.180 65.180 65.437 -0.257 RESID 64 (I): CB 36.720 36.720 37.612 -0.892 RESID 64 (I): H 7.620 7.620 7.426 0.194 RESID 65 (D): N 118.090 118.090 119.948 -1.858 RESID 65 (D): HA 4.220 4.220 4.344 -0.124 RESID 65 (D): C 177.620 177.620 178.491 -0.871 RESID 65 (D): CA 57.910 57.910 57.318 0.592 RESID 65 (D): CB 42.150 42.150 40.034 2.116 RESID 65 (D): H 7.790 7.790 7.846 -0.056 RESID 66 (A): N 118.370 118.370 122.408 -4.038 RESID 66 (A): HA 3.950 3.950 4.136 -0.186 RESID 66 (A): C 181.140 181.140 179.696 1.444 RESID 66 (A): CA 54.970 54.970 54.926 0.044 RESID 66 (A): CB 18.670 18.670 18.553 0.117 RESID 66 (A): H 7.620 7.620 7.609 0.011 RESID 67 (L): N 118.030 118.030 119.694 -1.664 RESID 67 (L): HA 3.950 3.950 4.036 -0.086 RESID 67 (L): C 178.210 178.210 178.366 -0.156 RESID 67 (L): CA 57.420 57.420 57.645 -0.225 RESID 67 (L): CB 42.100 42.100 41.816 0.284 RESID 67 (L): H 8.180 8.180 7.847 0.333 RESID 68 (M): N 114.280 114.280 116.145 -1.865 RESID 68 (M): HA 4.260 4.260 4.151 0.109 RESID 68 (M): C 177.050 177.050 178.486 -1.436 RESID 68 (M): CA 56.990 56.990 58.120 -1.130 RESID 68 (M): CB 32.390 32.390 32.597 -0.207 RESID 68 (M): H 7.770 7.770 7.874 -0.104 RESID 69 (R): N 115.480 115.480 117.464 -1.984 RESID 69 (R): HA 4.410 4.410 4.266 0.144 RESID 69 (R): C 176.480 176.480 177.053 -0.573 RESID 69 (R): CA 55.560 55.560 57.829 -2.269 RESID 69 (R): CB 30.970 30.970 31.147 -0.177 RESID 69 (R): H 7.180 7.180 7.533 -0.353 RESID 70 (I): N 119.930 119.930 119.340 0.590 RESID 70 (I): HA 3.930 3.930 4.138 -0.208 RESID 70 (I): CA 62.270 62.270 60.485 1.785 RESID 70 (I): CB 39.050 39.050 39.202 -0.152 RESID 70 (I): H 7.070 7.070 7.577 -0.507 RESID 71 (N): HA 4.860 4.860 4.871 -0.011 RESID 71 (N): C 174.190 174.190 175.365 -1.175 RESID 71 (N): CA 52.330 52.330 52.057 0.273 RESID 71 (N): CB 39.180 39.180 40.511 -1.331 RESID 72 (L): N 125.700 125.700 122.563 3.137 RESID 72 (L): HA 4.610 4.610 4.468 0.142 RESID 72 (L): CA 52.410 52.410 53.838 -1.428 RESID 72 (L): CB 41.670 41.670 40.723 0.947 RESID 72 (L): H 8.440 8.440 8.300 0.140 RESID 73 (P): HA 4.420 4.420 4.426 -0.006 RESID 73 (P): C 176.110 176.110 176.575 -0.465 RESID 73 (P): CA 62.240 62.240 62.392 -0.152 RESID 73 (P): CB 32.450 32.450 32.340 0.110 RESID 74 (A): N 123.290 123.290 123.834 -0.544 RESID 74 (A): HA 4.170 4.170 4.131 0.039 RESID 74 (A): C 178.430 178.430 178.702 -0.272 RESID 74 (A): CA 53.550 53.550 53.389 0.161 RESID 74 (A): CB 18.300 18.300 18.987 -0.687 RESID 74 (A): H 8.160 8.160 8.255 -0.095 RESID 75 (G): N 106.750 106.750 109.213 -2.463 RESID 75 (G): C 174.140 174.140 173.433 0.707 RESID 75 (G): CA 45.020 45.020 45.180 -0.160 RESID 75 (G): H 8.420 8.420 8.753 -0.333 RESID 76 (V): N 120.550 120.550 119.236 1.314 RESID 76 (V): HA 4.660 4.660 5.138 -0.478 RESID 76 (V): C 174.120 174.120 174.528 -0.408 RESID 76 (V): CA 61.070 61.070 60.543 0.527 RESID 76 (V): CB 32.960 32.960 34.765 -1.805 RESID 76 (V): H 7.460 7.460 7.363 0.097 RESID 77 (D): N 128.070 128.070 126.144 1.926 RESID 77 (D): HA 4.970 4.970 4.970 -0.000 RESID 77 (D): C 175.020 175.020 174.391 0.629 RESID 77 (D): CA 53.550 53.550 52.618 0.932 RESID 77 (D): CB 43.840 43.840 44.004 -0.164 RESID 77 (D): H 8.950 8.950 8.666 0.284 RESID 78 (V): N 122.000 122.000 120.958 1.042 RESID 78 (V): HA 4.850 4.850 4.736 0.114 RESID 78 (V): C 174.280 174.280 175.635 -1.355 RESID 78 (V): CA 60.720 60.720 60.675 0.045 RESID 78 (V): CB 34.600 34.600 34.548 0.052 RESID 78 (V): H 8.460 8.460 8.463 -0.003 RESID 79 (E): N 127.380 127.380 125.940 1.440 RESID 79 (E): CA 54.800 54.800 55.739 -0.938 RESID 79 (E): CB 33.610 33.610 30.368 3.242 RESID 79 (E): H 8.820 8.820 8.569 0.251 N HA C CA CB H RESID 4 (G): 2.347 ----- -0.337 0.097 ----- -0.051 RESID 5 (Q): 0.461 -0.083 0.379 1.308 -0.255 0.370 RESID 6 (K): 1.162 -0.175 0.133 1.056 -0.310 -0.250 RESID 7 (I): -0.512 0.164 -1.185 1.150 0.135 0.318 RESID 8 (R): 2.736 0.056 -0.570 0.311 -0.836 0.009 RESID 9 (I): 3.107 0.394 -0.718 0.215 -1.521 0.921 RESID 10 (K): 0.611 -0.035 -0.521 -0.447 0.806 0.457 RESID 11 (L): -1.084 0.525 0.022 -0.741 3.820 -0.275 RESID 12 (K): -2.213 0.377 -0.563 -0.185 0.947 0.215 RESID 13 (A): -4.826 -0.091 -0.104 0.440 2.995 0.827 RESID 14 (Y): -3.109 0.465 -0.531 -1.103 -0.190 -0.194 RESID 15 (D): 1.402 0.062 -0.858 0.066 0.823 -0.612 RESID 16 (H): -1.286 -0.337 -0.632 0.164 0.437 -0.646 RESID 17 (E): 2.373 0.316 1.215 0.432 0.220 0.878 RESID 18 (L): 1.146 -0.146 2.427 -0.579 0.361 -0.035 RESID 19 (L): 0.401 -0.262 -0.708 0.294 0.753 -0.167 RESID 20 (D): 0.322 0.197 1.028 0.380 -0.470 -0.381 RESID 21 (E): 1.084 0.091 0.050 -0.341 0.071 0.380 RESID 22 (S): 0.534 -0.092 -1.576 1.083 0.109 0.147 RESID 23 (A): -1.198 -0.393 -0.810 0.053 -0.506 0.641 RESID 24 (K): -2.586 -0.158 0.271 0.743 0.087 -0.590 RESID 25 (K): -0.962 -0.026 -0.159 -0.590 -0.145 -0.350 RESID 26 (I): -1.802 -0.221 ----- -0.091 -1.268 -0.115 RESID 27 (V): -2.044 -0.083 -0.470 0.109 0.150 -0.597 RESID 28 (E): -1.714 -0.050 0.765 -0.230 -0.307 -0.017 RESID 29 (V): 0.930 0.027 1.242 0.526 -0.284 0.215 RESID 30 (A): 1.008 -0.075 0.784 0.058 -0.420 -0.309 RESID 31 (K): -0.330 0.160 1.832 0.739 0.024 0.177 RESID 32 (S): 3.621 0.089 0.119 1.224 -0.253 0.535 RESID 33 (T): -5.775 0.129 -1.680 -0.945 -0.971 -0.237 RESID 34 (N): -3.034 -0.077 -1.507 -0.204 -1.198 -0.784 RESID 35 (S): -2.189 0.302 -0.234 -0.256 0.243 0.133 RESID 36 (K): 2.033 -0.199 0.407 1.186 -2.314 0.088 RESID 37 (V): 0.532 -0.032 0.461 0.845 0.767 -0.202 RESID 38 (S): 1.607 -0.040 0.030 -0.503 -0.927 -0.055 RESID 39 (G): 2.507 ----- ----- -1.312 ----- 0.229 RESID 40 (P): ----- 0.308 0.021 -1.777 2.025 ----- RESID 41 (I): 1.721 0.241 ----- -0.916 2.302 0.594 RESID 42 (P): ----- 0.240 -0.200 -0.104 -0.442 ----- RESID 43 (L): -2.690 -0.021 ----- 0.477 0.264 -1.278 RESID 44 (P): ----- -0.102 0.236 1.106 -0.361 ----- RESID 45 (T): 4.275 -0.333 ----- 1.877 -0.303 0.205 RESID 46 (E): ----- ----- 0.690 ----- -6.767 ----- RESID 47 (S): -0.050 0.790 ----- -3.486 2.057 -1.327 RESID 48 (R): ----- -0.256 -0.675 1.043 -1.197 ----- RESID 49 (V): 2.393 -0.673 -0.611 2.214 -2.207 0.108 RESID 50 (H): 2.934 -0.181 1.389 0.059 0.604 -0.101 RESID 51 (K): -3.441 0.129 2.324 0.320 2.890 0.214 RESID 52 (R): 0.222 -0.025 -0.392 -1.767 0.342 0.424 RESID 53 (L): -2.387 -0.146 1.305 0.468 0.103 -0.326 RESID 54 (I): -2.609 -0.302 -1.645 1.222 3.624 0.381 RESID 55 (D): -2.166 0.268 -0.419 0.212 0.644 0.095 RESID 56 (I): 1.241 -0.040 -0.997 -0.091 -2.248 0.310 RESID 57 (I): 1.175 -0.169 -0.812 0.580 -1.404 -0.737 RESID 58 (D): -1.525 0.058 ----- 0.777 -1.064 0.299 RESID 59 (P): ----- -0.020 0.615 -0.776 -0.955 ----- RESID 60 (S): -0.304 -0.022 ----- 0.534 -0.036 0.214 RESID 61 (P): ----- -0.164 ----- 1.108 0.268 ----- RESID 62 (K): ----- -0.004 0.367 -0.726 0.322 ----- RESID 63 (T): 2.281 -0.287 -0.522 -0.043 -0.363 0.475 RESID 64 (I): -2.414 -0.175 -0.636 -0.257 -0.892 0.194 RESID 65 (D): -1.858 -0.124 -0.871 0.592 2.116 -0.056 RESID 66 (A): -4.038 -0.186 1.444 0.044 0.117 0.011 RESID 67 (L): -1.664 -0.086 -0.156 -0.225 0.284 0.333 RESID 68 (M): -1.865 0.109 -1.436 -1.130 -0.207 -0.104 RESID 69 (R): -1.984 0.144 -0.573 -2.269 -0.177 -0.353 RESID 70 (I): 0.590 -0.208 ----- 1.785 -0.152 -0.507 RESID 71 (N): ----- -0.011 -1.175 0.273 -1.331 ----- RESID 72 (L): 3.137 0.142 ----- -1.428 0.947 0.140 RESID 73 (P): ----- -0.006 -0.465 -0.152 0.110 ----- RESID 74 (A): -0.544 0.039 -0.272 0.161 -0.687 -0.095 RESID 75 (G): -2.463 ----- 0.707 -0.160 ----- -0.333 RESID 76 (V): 1.314 -0.478 -0.408 0.527 -1.805 0.097 RESID 77 (D): 1.926 -0.000 0.629 0.932 -0.164 0.284 RESID 78 (V): 1.042 0.114 -1.355 0.045 0.052 -0.003 RESID 79 (E): 1.440 ----- ----- -0.938 3.242 0.251 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 66 Average Difference: 0.167 +/- 2.194 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 79 Average Difference: -0.018 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 65 Average Difference: 0.114 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 76 Average Difference: -0.077 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 73 Average Difference: -0.002 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 66 Average Difference: -0.001 +/- 0.443 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.969 -1.569 RESID 3 (G): CA 45.570 45.570 44.933 0.637 RESID 4 (G): N 109.110 109.110 107.186 1.924 RESID 4 (G): C 174.070 174.070 174.642 -0.572 RESID 4 (G): CA 45.410 45.410 45.527 -0.117 RESID 4 (G): H 8.380 8.380 8.356 0.024 RESID 5 (Q): N 119.810 119.810 119.960 -0.150 RESID 5 (Q): HA 4.470 4.470 4.413 0.057 RESID 5 (Q): C 174.980 174.980 174.763 0.217 RESID 5 (Q): CA 56.300 56.300 55.913 0.387 RESID 5 (Q): CB 30.080 30.080 29.470 0.610 RESID 5 (Q): H 8.280 8.280 7.898 0.382 RESID 6 (K): N 120.240 120.240 118.959 1.281 RESID 6 (K): HA 5.080 5.080 5.044 0.036 RESID 6 (K): C 175.110 175.110 175.287 -0.177 RESID 6 (K): CA 55.330 55.330 54.390 0.940 RESID 6 (K): CB 35.450 35.450 35.915 -0.465 RESID 6 (K): H 8.080 8.080 8.212 -0.132 RESID 7 (I): N 120.690 120.690 121.707 -1.017 RESID 7 (I): HA 4.540 4.540 4.400 0.140 RESID 7 (I): C 173.880 173.880 174.616 -0.736 RESID 7 (I): CA 60.520 60.520 59.864 0.656 RESID 7 (I): CB 40.830 40.830 41.786 -0.956 RESID 7 (I): H 8.770 8.770 8.411 0.359 RESID 8 (R): N 127.060 127.060 124.263 2.797 RESID 8 (R): HA 5.330 5.330 5.131 0.199 RESID 8 (R): C 174.690 174.690 175.144 -0.454 RESID 8 (R): CA 55.070 55.070 54.769 0.301 RESID 8 (R): CB 32.370 32.370 33.055 -0.685 RESID 8 (R): H 8.480 8.480 8.628 -0.148 RESID 9 (I): N 127.670 127.670 123.195 4.475 RESID 9 (I): HA 4.800 4.800 4.781 0.019 RESID 9 (I): C 174.380 174.380 174.785 -0.405 RESID 9 (I): CA 60.240 60.240 59.976 0.264 RESID 9 (I): CB 39.860 39.860 41.288 -1.428 RESID 9 (I): H 9.540 9.540 8.255 1.285 RESID 10 (K): N 127.240 127.240 126.944 0.296 RESID 10 (K): HA 5.220 5.220 5.075 0.145 RESID 10 (K): C 175.130 175.130 175.348 -0.218 RESID 10 (K): CA 54.760 54.760 54.815 -0.055 RESID 10 (K): CB 34.940 34.940 35.200 -0.260 RESID 10 (K): H 9.050 9.050 8.741 0.309 RESID 11 (L): N 124.480 124.480 128.032 -3.552 RESID 11 (L): HA 5.450 5.450 5.352 0.098 RESID 11 (L): C 176.000 176.000 175.969 0.031 RESID 11 (L): CA 53.320 53.320 53.438 -0.118 RESID 11 (L): CB 46.960 46.960 43.581 3.379 RESID 11 (L): H 8.790 8.790 9.371 -0.581 RESID 12 (K): N 119.690 119.690 123.011 -3.321 RESID 12 (K): HA 5.570 5.570 5.401 0.169 RESID 12 (K): C 174.610 174.610 175.105 -0.495 RESID 12 (K): CA 54.600 54.600 54.721 -0.121 RESID 12 (K): CB 36.480 36.480 35.927 0.553 RESID 12 (K): H 8.550 8.550 8.474 0.076 RESID 13 (A): N 120.780 120.780 126.054 -5.274 RESID 13 (A): HA 4.720 4.720 5.010 -0.290 RESID 13 (A): C 176.120 176.120 176.187 -0.067 RESID 13 (A): CA 52.230 52.230 51.816 0.414 RESID 13 (A): CB 24.780 24.780 22.062 2.718 RESID 13 (A): H 8.740 8.740 8.169 0.571 RESID 14 (Y): N 117.810 117.810 123.735 -5.925 RESID 14 (Y): HA 4.920 4.920 4.403 0.517 RESID 14 (Y): C 175.960 175.960 175.615 0.345 RESID 14 (Y): CA 59.790 59.790 61.551 -1.761 RESID 14 (Y): CB 38.840 38.840 39.000 -0.160 RESID 14 (Y): H 8.670 8.670 9.076 -0.406 RESID 15 (D): N 118.650 118.650 116.430 2.220 RESID 15 (D): HA 4.890 4.890 4.763 0.127 RESID 15 (D): C 175.980 175.980 176.525 -0.545 RESID 15 (D): CA 52.830 52.830 54.594 -1.764 RESID 15 (D): CB 42.420 42.420 41.474 0.945 RESID 15 (D): H 7.390 7.390 8.046 -0.656 RESID 16 (H): N 124.080 124.080 124.614 -0.534 RESID 16 (H): HA 3.830 3.830 4.098 -0.268 RESID 16 (H): C 176.000 176.000 176.379 -0.379 RESID 16 (H): CA 59.190 59.190 58.985 0.205 RESID 16 (H): CB 29.030 29.030 29.980 -0.950 RESID 16 (H): H 8.190 8.190 8.666 -0.476 RESID 17 (E): N 121.830 121.830 119.869 1.961 RESID 17 (E): HA 4.040 4.040 3.892 0.148 RESID 17 (E): C 179.540 179.540 178.525 1.015 RESID 17 (E): CA 59.520 59.520 59.501 0.019 RESID 17 (E): CB 29.020 29.020 29.198 -0.178 RESID 17 (E): H 7.740 7.740 8.780 -1.040 RESID 18 (L): N 121.120 121.120 116.957 4.163 RESID 18 (L): HA 4.030 4.030 4.080 -0.050 RESID 18 (L): C 180.600 180.600 179.112 1.488 RESID 18 (L): CA 57.050 57.050 57.326 -0.276 RESID 18 (L): CB 42.390 42.390 41.642 0.749 RESID 18 (L): H 7.510 7.510 7.545 -0.035 RESID 19 (L): N 121.190 121.190 119.814 1.376 RESID 19 (L): HA 3.750 3.750 3.952 -0.202 RESID 19 (L): C 177.580 177.580 178.848 -1.268 RESID 19 (L): CA 57.950 57.950 58.292 -0.342 RESID 19 (L): CB 42.100 42.100 41.223 0.877 RESID 19 (L): H 7.780 7.780 7.518 0.262 RESID 20 (D): N 119.750 119.750 119.791 -0.041 RESID 20 (D): HA 4.490 4.490 4.225 0.265 RESID 20 (D): C 179.450 179.450 178.714 0.736 RESID 20 (D): CA 58.070 58.070 57.621 0.449 RESID 20 (D): CB 40.130 40.130 40.569 -0.438 RESID 20 (D): H 8.150 8.150 7.897 0.253 RESID 21 (E): N 120.710 120.710 119.489 1.221 RESID 21 (E): HA 4.080 4.080 4.043 0.037 RESID 21 (E): C 179.370 179.370 179.209 0.161 RESID 21 (E): CA 59.210 59.210 59.317 -0.107 RESID 21 (E): CB 29.650 29.650 29.777 -0.127 RESID 21 (E): H 8.050 8.050 8.155 -0.105 RESID 22 (S): N 116.150 116.150 116.666 -0.516 RESID 22 (S): HA 4.090 4.090 4.155 -0.065 RESID 22 (S): C 175.000 175.000 176.540 -1.540 RESID 22 (S): CA 62.900 62.900 61.158 1.742 RESID 22 (S): CB 62.900 62.900 63.098 -0.198 RESID 22 (S): H 7.950 7.950 8.094 -0.144 RESID 23 (A): N 123.240 123.240 123.874 -0.634 RESID 23 (A): HA 3.760 3.760 4.095 -0.335 RESID 23 (A): C 178.540 178.540 178.907 -0.367 RESID 23 (A): CA 55.190 55.190 55.148 0.042 RESID 23 (A): CB 17.870 17.870 18.188 -0.318 RESID 23 (A): H 8.560 8.560 8.421 0.139 RESID 24 (K): N 116.780 116.780 118.830 -2.050 RESID 24 (K): HA 3.840 3.840 3.972 -0.132 RESID 24 (K): C 178.720 178.720 178.781 -0.061 RESID 24 (K): CA 59.940 59.940 59.677 0.263 RESID 24 (K): CB 32.250 32.250 32.297 -0.047 RESID 24 (K): H 7.750 7.750 7.772 -0.022 RESID 25 (K): N 118.950 118.950 119.434 -0.484 RESID 25 (K): HA 4.040 4.040 4.059 -0.019 RESID 25 (K): C 178.720 178.720 179.131 -0.411 RESID 25 (K): CA 59.000 59.000 59.534 -0.534 RESID 25 (K): CB 32.120 32.120 32.356 -0.236 RESID 25 (K): H 7.580 7.580 7.727 -0.147 RESID 26 (I): N 118.310 118.310 120.396 -2.086 RESID 26 (I): HA 3.470 3.470 3.829 -0.359 RESID 26 (I): CA 65.060 65.060 63.752 1.308 RESID 26 (I): CB 36.720 36.720 36.505 0.215 RESID 26 (I): H 7.610 7.610 7.912 -0.302 RESID 27 (V): N 118.900 118.900 120.607 -1.707 RESID 27 (V): HA 3.390 3.390 3.586 -0.196 RESID 27 (V): C 177.550 177.550 178.245 -0.695 RESID 27 (V): CA 67.630 67.630 66.480 1.151 RESID 27 (V): CB 31.420 31.420 30.769 0.651 RESID 27 (V): H 7.950 7.950 8.563 -0.613 RESID 28 (E): N 118.800 118.800 120.593 -1.793 RESID 28 (E): HA 3.980 3.980 4.040 -0.060 RESID 28 (E): C 180.130 180.130 179.491 0.639 RESID 28 (E): CA 59.740 59.740 59.980 -0.240 RESID 28 (E): CB 29.380 29.380 29.746 -0.366 RESID 28 (E): H 8.180 8.180 8.146 0.034 RESID 29 (V): N 120.730 120.730 119.876 0.854 RESID 29 (V): HA 3.710 3.710 3.670 0.040 RESID 29 (V): C 179.240 179.240 178.083 1.157 RESID 29 (V): CA 66.290 66.290 66.121 0.169 RESID 29 (V): CB 31.420 31.420 31.669 -0.249 RESID 29 (V): H 8.120 8.120 8.291 -0.171 RESID 30 (A): N 123.770 123.770 122.204 1.566 RESID 30 (A): HA 3.880 3.880 4.004 -0.124 RESID 30 (A): C 179.630 179.630 179.686 -0.056 RESID 30 (A): CA 55.560 55.560 55.300 0.260 RESID 30 (A): CB 18.000 18.000 18.346 -0.346 RESID 30 (A): H 8.310 8.310 8.661 -0.351 RESID 31 (K): N 118.260 118.260 118.710 -0.450 RESID 31 (K): HA 4.200 4.200 4.051 0.149 RESID 31 (K): C 180.710 180.710 178.597 2.113 RESID 31 (K): CA 59.910 59.910 58.912 0.998 RESID 31 (K): CB 32.270 32.270 32.259 0.011 RESID 31 (K): H 8.710 8.710 8.446 0.264 RESID 32 (S): N 115.760 115.760 113.070 2.690 RESID 32 (S): HA 4.380 4.380 4.319 0.061 RESID 32 (S): C 175.120 175.120 175.117 0.003 RESID 32 (S): CA 61.300 61.300 60.396 0.904 RESID 32 (S): CB 63.220 63.220 63.364 -0.144 RESID 32 (S): H 8.310 8.310 7.900 0.410 RESID 33 (T): N 108.990 108.990 114.789 -5.799 RESID 33 (T): HA 4.490 4.490 4.393 0.097 RESID 33 (T): C 173.390 173.390 175.099 -1.709 RESID 33 (T): CA 60.910 60.910 61.748 -0.838 RESID 33 (T): CB 68.860 68.860 69.846 -0.985 RESID 33 (T): H 7.330 7.330 7.524 -0.194 RESID 34 (N): N 115.250 115.250 118.784 -3.534 RESID 34 (N): HA 4.450 4.450 4.526 -0.076 RESID 34 (N): C 174.490 174.490 175.994 -1.504 RESID 34 (N): CA 54.800 54.800 54.858 -0.058 RESID 34 (N): CB 37.160 37.160 38.270 -1.110 RESID 34 (N): H 7.910 7.910 8.734 -0.824 RESID 35 (S): N 113.160 113.160 114.550 -1.390 RESID 35 (S): HA 4.830 4.830 4.540 0.290 RESID 35 (S): C 173.250 173.250 173.754 -0.504 RESID 35 (S): CA 58.550 58.550 58.783 -0.233 RESID 35 (S): CB 64.910 64.910 64.513 0.397 RESID 35 (S): H 7.800 7.800 7.829 -0.029 RESID 36 (K): N 123.770 123.770 120.865 2.905 RESID 36 (K): HA 4.420 4.420 4.636 -0.216 RESID 36 (K): C 175.270 175.270 175.588 -0.318 RESID 36 (K): CA 56.290 56.290 55.126 1.164 RESID 36 (K): CB 33.390 33.390 35.840 -2.450 RESID 36 (K): H 8.390 8.390 8.002 0.388 RESID 37 (V): N 119.710 119.710 117.306 2.404 RESID 37 (V): HA 5.010 5.010 4.913 0.097 RESID 37 (V): C 175.120 175.120 174.594 0.526 RESID 37 (V): CA 59.800 59.800 59.783 0.017 RESID 37 (V): CB 35.260 35.260 34.667 0.593 RESID 37 (V): H 8.130 8.130 8.264 -0.134 RESID 38 (S): N 121.650 121.650 120.029 1.621 RESID 38 (S): HA 4.810 4.810 4.911 -0.101 RESID 38 (S): C 173.290 173.290 173.310 -0.020 RESID 38 (S): CA 56.930 56.930 57.217 -0.287 RESID 38 (S): CB 64.420 64.420 66.045 -1.625 RESID 38 (S): H 9.060 9.060 9.112 -0.052 RESID 39 (G): N 112.740 112.740 109.268 3.472 RESID 39 (G): CA 43.180 43.180 44.549 -1.369 RESID 39 (G): H 8.430 8.430 8.145 0.285 RESID 40 (P): HA 4.760 4.760 4.569 0.191 RESID 40 (P): C 175.760 175.760 175.933 -0.173 RESID 40 (P): CA 61.350 61.350 62.770 -1.420 RESID 40 (P): CB 34.780 34.780 32.599 2.181 RESID 41 (I): N 125.440 125.440 123.565 1.875 RESID 41 (I): HA 4.750 4.750 4.478 0.272 RESID 41 (I): CA 57.700 57.700 58.853 -1.153 RESID 41 (I): CB 40.570 40.570 37.877 2.693 RESID 41 (I): H 9.560 9.560 9.053 0.507 RESID 42 (P): HA 4.820 4.820 4.554 0.266 RESID 42 (P): C 175.600 175.600 175.713 -0.113 RESID 42 (P): CA 62.720 62.720 62.827 -0.107 RESID 42 (P): CB 31.740 31.740 32.337 -0.597 RESID 43 (L): N 123.010 123.010 123.847 -0.837 RESID 43 (L): HA 4.830 4.830 4.893 -0.063 RESID 43 (L): CA 51.960 51.960 51.599 0.360 RESID 43 (L): CB 42.460 42.460 43.087 -0.628 RESID 43 (L): H 7.230 7.230 8.180 -0.950 RESID 44 (P): HA 4.370 4.370 4.488 -0.118 RESID 44 (P): C 176.620 176.620 176.702 -0.082 RESID 44 (P): CA 63.660 63.660 62.658 1.002 RESID 44 (P): CB 31.780 31.780 31.751 0.029 RESID 45 (T): N 121.280 121.280 117.565 3.715 RESID 45 (T): HA 4.380 4.380 4.387 -0.007 RESID 45 (T): CA 63.240 63.240 62.220 1.020 RESID 45 (T): CB 69.520 69.520 69.552 -0.032 RESID 45 (T): H 8.360 8.360 8.171 0.189 RESID 46 (E): C 176.830 176.830 176.460 0.370 RESID 46 (E): CB 24.950 24.950 31.478 -6.528 RESID 47 (S): N 121.430 121.430 121.300 0.130 RESID 47 (S): HA 4.910 4.910 4.053 0.857 RESID 47 (S): CA 55.810 55.810 60.838 -5.028 RESID 47 (S): CB 64.100 64.100 62.739 1.361 RESID 47 (S): H 7.820 7.820 9.097 -1.277 RESID 48 (R): HA 3.650 3.650 4.362 -0.712 RESID 48 (R): C 173.650 173.650 173.913 -0.263 RESID 48 (R): CA 58.000 58.000 55.545 2.455 RESID 48 (R): CB 28.170 28.170 32.628 -4.458 RESID 49 (V): N 119.480 119.480 119.869 -0.389 RESID 49 (V): HA 3.530 3.530 4.097 -0.567 RESID 49 (V): C 174.680 174.680 174.214 0.466 RESID 49 (V): CA 62.880 62.880 61.331 1.549 RESID 49 (V): CB 32.030 32.030 34.874 -2.844 RESID 49 (V): H 7.700 7.700 8.036 -0.336 RESID 50 (H): N 128.530 128.530 125.968 2.562 RESID 50 (H): HA 4.720 4.720 4.904 -0.184 RESID 50 (H): C 175.470 175.470 174.180 1.290 RESID 50 (H): CA 55.380 55.380 55.262 0.118 RESID 50 (H): CB 32.950 32.950 32.453 0.497 RESID 50 (H): H 8.350 8.350 8.276 0.074 RESID 51 (K): N 117.460 117.460 119.388 -1.928 RESID 51 (K): HA 5.770 5.770 5.640 0.130 RESID 51 (K): C 177.900 177.900 175.258 2.642 RESID 51 (K): CA 55.210 55.210 55.345 -0.135 RESID 51 (K): CB 39.360 39.360 36.260 3.100 RESID 51 (K): H 8.940 8.940 8.745 0.195 RESID 52 (R): N 120.830 120.830 121.221 -0.391 RESID 52 (R): HA 5.240 5.240 5.071 0.170 RESID 52 (R): C 173.860 173.860 174.109 -0.249 RESID 52 (R): CA 53.070 53.070 54.868 -1.798 RESID 52 (R): CB 34.830 34.830 34.677 0.153 RESID 52 (R): H 8.990 8.990 8.838 0.152 RESID 53 (L): N 122.250 122.250 121.771 0.479 RESID 53 (L): HA 5.440 5.440 5.635 -0.195 RESID 53 (L): C 176.140 176.140 175.541 0.599 RESID 53 (L): CA 53.800 53.800 53.713 0.087 RESID 53 (L): CB 46.410 46.410 46.338 0.072 RESID 53 (L): H 8.880 8.880 9.082 -0.202 RESID 54 (I): N 124.790 124.790 121.334 3.456 RESID 54 (I): HA 4.420 4.420 4.519 -0.099 RESID 54 (I): C 173.160 173.160 174.459 -1.299 RESID 54 (I): CA 61.420 61.420 60.167 1.253 RESID 54 (I): CB 43.480 43.480 40.651 2.829 RESID 54 (I): H 9.280 9.280 8.752 0.528 RESID 55 (D): N 126.260 126.260 127.925 -1.665 RESID 55 (D): HA 5.800 5.800 4.940 0.860 RESID 55 (D): C 175.300 175.300 175.056 0.244 RESID 55 (D): CA 53.120 53.120 53.520 -0.400 RESID 55 (D): CB 43.530 43.530 42.592 0.938 RESID 55 (D): H 8.560 8.560 8.302 0.258 RESID 56 (I): N 122.260 122.260 124.303 -2.043 RESID 56 (I): HA 4.620 4.620 4.552 0.068 RESID 56 (I): C 174.610 174.610 175.190 -0.580 RESID 56 (I): CA 60.160 60.160 60.273 -0.113 RESID 56 (I): CB 38.520 38.520 40.189 -1.669 RESID 56 (I): H 9.100 9.100 8.704 0.396 RESID 57 (I): N 128.860 128.860 127.553 1.307 RESID 57 (I): HA 4.200 4.200 4.346 -0.146 RESID 57 (I): C 174.350 174.350 175.110 -0.760 RESID 57 (I): CA 60.810 60.810 60.218 0.592 RESID 57 (I): CB 39.300 39.300 40.540 -1.240 RESID 57 (I): H 8.480 8.480 8.729 -0.249 RESID 58 (D): N 122.140 122.140 122.948 -0.808 RESID 58 (D): HA 4.450 4.450 4.483 -0.033 RESID 58 (D): CA 55.110 55.110 54.578 0.532 RESID 58 (D): CB 39.500 39.500 40.725 -1.225 RESID 58 (D): H 8.760 8.760 8.394 0.366 RESID 59 (P): HA 4.430 4.430 4.377 0.053 RESID 59 (P): C 176.690 176.690 175.998 0.692 RESID 59 (P): CA 62.260 62.260 62.968 -0.708 RESID 59 (P): CB 31.590 31.590 32.458 -0.868 RESID 60 (S): N 117.890 117.890 116.308 1.582 RESID 60 (S): HA 4.920 4.920 5.000 -0.080 RESID 60 (S): CA 56.020 56.020 55.144 0.876 RESID 60 (S): CB 64.140 64.140 65.115 -0.975 RESID 60 (S): H 8.050 8.050 7.808 0.242 RESID 61 (P): HA 4.240 4.240 4.419 -0.179 RESID 61 (P): CA 66.000 66.000 64.957 1.043 RESID 61 (P): CB 32.100 32.100 31.884 0.216 RESID 62 (K): HA 4.150 4.150 4.136 0.014 RESID 62 (K): C 179.040 179.040 178.809 0.231 RESID 62 (K): CA 58.690 58.690 59.456 -0.766 RESID 62 (K): CB 32.330 32.330 31.876 0.454 RESID 63 (T): N 118.760 118.760 116.332 2.428 RESID 63 (T): HA 3.880 3.880 4.118 -0.238 RESID 63 (T): C 175.480 175.480 176.031 -0.551 RESID 63 (T): CA 66.680 66.680 66.895 -0.215 RESID 63 (T): CB 68.380 68.380 68.815 -0.435 RESID 63 (T): H 7.940 7.940 7.483 0.457 RESID 64 (I): N 119.800 119.800 122.139 -2.339 RESID 64 (I): HA 3.460 3.460 3.633 -0.173 RESID 64 (I): C 176.830 176.830 177.353 -0.523 RESID 64 (I): CA 65.180 65.180 65.015 0.165 RESID 64 (I): CB 36.720 36.720 37.635 -0.915 RESID 64 (I): H 7.620 7.620 7.286 0.334 RESID 65 (D): N 118.090 118.090 120.036 -1.946 RESID 65 (D): HA 4.220 4.220 4.329 -0.109 RESID 65 (D): C 177.620 177.620 178.520 -0.900 RESID 65 (D): CA 57.910 57.910 57.346 0.564 RESID 65 (D): CB 42.150 42.150 40.061 2.089 RESID 65 (D): H 7.790 7.790 7.860 -0.070 RESID 66 (A): N 118.370 118.370 122.086 -3.716 RESID 66 (A): HA 3.950 3.950 4.122 -0.172 RESID 66 (A): C 181.140 181.140 179.653 1.487 RESID 66 (A): CA 54.970 54.970 54.864 0.106 RESID 66 (A): CB 18.670 18.670 18.541 0.129 RESID 66 (A): H 7.620 7.620 7.599 0.021 RESID 67 (L): N 118.030 118.030 119.529 -1.499 RESID 67 (L): HA 3.950 3.950 4.016 -0.066 RESID 67 (L): C 178.210 178.210 178.309 -0.099 RESID 67 (L): CA 57.420 57.420 57.730 -0.311 RESID 67 (L): CB 42.100 42.100 42.050 0.050 RESID 67 (L): H 8.180 8.180 7.590 0.590 RESID 68 (M): N 114.280 114.280 115.782 -1.502 RESID 68 (M): HA 4.260 4.260 4.179 0.081 RESID 68 (M): C 177.050 177.050 178.415 -1.365 RESID 68 (M): CA 56.990 56.990 58.045 -1.055 RESID 68 (M): CB 32.390 32.390 32.652 -0.262 RESID 68 (M): H 7.770 7.770 7.680 0.090 RESID 69 (R): N 115.480 115.480 117.429 -1.949 RESID 69 (R): HA 4.410 4.410 4.286 0.124 RESID 69 (R): C 176.480 176.480 176.997 -0.517 RESID 69 (R): CA 55.560 55.560 57.752 -2.192 RESID 69 (R): CB 30.970 30.970 31.216 -0.246 RESID 69 (R): H 7.180 7.180 7.487 -0.307 RESID 70 (I): N 119.930 119.930 120.092 -0.162 RESID 70 (I): HA 3.930 3.930 4.136 -0.206 RESID 70 (I): CA 62.270 62.270 60.531 1.739 RESID 70 (I): CB 39.050 39.050 39.364 -0.314 RESID 70 (I): H 7.070 7.070 7.546 -0.476 RESID 71 (N): HA 4.860 4.860 4.898 -0.038 RESID 71 (N): C 174.190 174.190 175.121 -0.931 RESID 71 (N): CA 52.330 52.330 51.899 0.431 RESID 71 (N): CB 39.180 39.180 39.381 -0.201 RESID 72 (L): N 125.700 125.700 124.701 0.999 RESID 72 (L): HA 4.610 4.610 4.385 0.225 RESID 72 (L): CA 52.410 52.410 53.707 -1.297 RESID 72 (L): CB 41.670 41.670 42.263 -0.593 RESID 72 (L): H 8.440 8.440 8.337 0.103 RESID 73 (P): HA 4.420 4.420 4.498 -0.078 RESID 73 (P): C 176.110 176.110 175.999 0.111 RESID 73 (P): CA 62.240 62.240 62.335 -0.095 RESID 73 (P): CB 32.450 32.450 32.534 -0.084 RESID 74 (A): N 123.290 123.290 123.478 -0.188 RESID 74 (A): HA 4.170 4.170 4.111 0.059 RESID 74 (A): C 178.430 178.430 178.769 -0.339 RESID 74 (A): CA 53.550 53.550 52.872 0.678 RESID 74 (A): CB 18.300 18.300 18.862 -0.562 RESID 74 (A): H 8.160 8.160 8.214 -0.054 RESID 75 (G): N 106.750 106.750 108.481 -1.731 RESID 75 (G): C 174.140 174.140 173.139 1.001 RESID 75 (G): CA 45.020 45.020 45.264 -0.244 RESID 75 (G): H 8.420 8.420 8.515 -0.095 RESID 76 (V): N 120.550 120.550 118.895 1.655 RESID 76 (V): HA 4.660 4.660 5.291 -0.631 RESID 76 (V): C 174.120 174.120 174.421 -0.301 RESID 76 (V): CA 61.070 61.070 59.886 1.184 RESID 76 (V): CB 32.960 32.960 34.905 -1.945 RESID 76 (V): H 7.460 7.460 7.321 0.139 RESID 77 (D): N 128.070 128.070 123.817 4.253 RESID 77 (D): HA 4.970 4.970 4.861 0.109 RESID 77 (D): C 175.020 175.020 174.653 0.367 RESID 77 (D): CA 53.550 53.550 52.437 1.113 RESID 77 (D): CB 43.840 43.840 44.553 -0.713 RESID 77 (D): H 8.950 8.950 8.600 0.350 RESID 78 (V): N 122.000 122.000 121.652 0.348 RESID 78 (V): HA 4.850 4.850 5.139 -0.289 RESID 78 (V): C 174.280 174.280 174.937 -0.657 RESID 78 (V): CA 60.720 60.720 60.270 0.450 RESID 78 (V): CB 34.600 34.600 34.178 0.422 RESID 78 (V): H 8.460 8.460 8.338 0.122 RESID 79 (E): N 127.380 127.380 127.246 0.134 RESID 79 (E): CA 54.800 54.800 54.415 0.385 RESID 79 (E): CB 33.610 33.610 33.244 0.366 RESID 79 (E): H 8.820 8.820 8.607 0.213 N HA C CA CB H RESID 4 (G): 1.924 ----- -0.572 -0.117 ----- 0.024 RESID 5 (Q): -0.150 0.057 0.217 0.387 0.610 0.382 RESID 6 (K): 1.281 0.036 -0.177 0.940 -0.465 -0.132 RESID 7 (I): -1.017 0.140 -0.736 0.656 -0.956 0.359 RESID 8 (R): 2.797 0.199 -0.454 0.301 -0.685 -0.148 RESID 9 (I): 4.475 0.019 -0.405 0.264 -1.428 1.285 RESID 10 (K): 0.296 0.145 -0.218 -0.055 -0.260 0.309 RESID 11 (L): -3.552 0.098 0.031 -0.118 3.379 -0.581 RESID 12 (K): -3.321 0.169 -0.495 -0.121 0.553 0.076 RESID 13 (A): -5.274 -0.290 -0.067 0.414 2.718 0.571 RESID 14 (Y): -5.925 0.517 0.345 -1.761 -0.160 -0.406 RESID 15 (D): 2.220 0.127 -0.545 -1.764 0.945 -0.656 RESID 16 (H): -0.534 -0.268 -0.379 0.205 -0.950 -0.476 RESID 17 (E): 1.961 0.148 1.015 0.019 -0.178 -1.040 RESID 18 (L): 4.163 -0.050 1.488 -0.276 0.749 -0.035 RESID 19 (L): 1.376 -0.202 -1.268 -0.342 0.877 0.262 RESID 20 (D): -0.041 0.265 0.736 0.449 -0.438 0.253 RESID 21 (E): 1.221 0.037 0.161 -0.107 -0.127 -0.105 RESID 22 (S): -0.516 -0.065 -1.540 1.742 -0.198 -0.144 RESID 23 (A): -0.634 -0.335 -0.367 0.042 -0.318 0.139 RESID 24 (K): -2.050 -0.132 -0.061 0.263 -0.047 -0.022 RESID 25 (K): -0.484 -0.019 -0.411 -0.534 -0.236 -0.147 RESID 26 (I): -2.086 -0.359 ----- 1.308 0.215 -0.302 RESID 27 (V): -1.707 -0.196 -0.695 1.151 0.651 -0.613 RESID 28 (E): -1.793 -0.060 0.639 -0.240 -0.366 0.034 RESID 29 (V): 0.854 0.040 1.157 0.169 -0.249 -0.171 RESID 30 (A): 1.566 -0.124 -0.056 0.260 -0.346 -0.351 RESID 31 (K): -0.450 0.149 2.113 0.998 0.011 0.264 RESID 32 (S): 2.690 0.061 0.003 0.904 -0.144 0.410 RESID 33 (T): -5.799 0.097 -1.709 -0.838 -0.985 -0.194 RESID 34 (N): -3.534 -0.076 -1.504 -0.058 -1.110 -0.824 RESID 35 (S): -1.390 0.290 -0.504 -0.233 0.397 -0.029 RESID 36 (K): 2.905 -0.216 -0.318 1.164 -2.450 0.388 RESID 37 (V): 2.404 0.097 0.526 0.017 0.593 -0.134 RESID 38 (S): 1.621 -0.101 -0.020 -0.287 -1.625 -0.052 RESID 39 (G): 3.472 ----- ----- -1.369 ----- 0.285 RESID 40 (P): ----- 0.191 -0.173 -1.420 2.181 ----- RESID 41 (I): 1.875 0.272 ----- -1.153 2.693 0.507 RESID 42 (P): ----- 0.266 -0.113 -0.107 -0.597 ----- RESID 43 (L): -0.837 -0.063 ----- 0.360 -0.628 -0.950 RESID 44 (P): ----- -0.118 -0.082 1.002 0.029 ----- RESID 45 (T): 3.715 -0.007 ----- 1.020 -0.032 0.189 RESID 46 (E): ----- ----- 0.370 ----- -6.528 ----- RESID 47 (S): 0.130 0.857 ----- -5.028 1.361 -1.277 RESID 48 (R): ----- -0.712 -0.263 2.455 -4.458 ----- RESID 49 (V): -0.389 -0.567 0.466 1.549 -2.844 -0.336 RESID 50 (H): 2.562 -0.184 1.290 0.118 0.497 0.074 RESID 51 (K): -1.928 0.130 2.642 -0.135 3.100 0.195 RESID 52 (R): -0.391 0.170 -0.249 -1.798 0.153 0.152 RESID 53 (L): 0.479 -0.195 0.599 0.087 0.072 -0.202 RESID 54 (I): 3.456 -0.099 -1.299 1.253 2.829 0.528 RESID 55 (D): -1.665 0.860 0.244 -0.400 0.938 0.258 RESID 56 (I): -2.043 0.068 -0.580 -0.113 -1.669 0.396 RESID 57 (I): 1.307 -0.146 -0.760 0.592 -1.240 -0.249 RESID 58 (D): -0.808 -0.033 ----- 0.532 -1.225 0.366 RESID 59 (P): ----- 0.053 0.692 -0.708 -0.868 ----- RESID 60 (S): 1.582 -0.080 ----- 0.876 -0.975 0.242 RESID 61 (P): ----- -0.179 ----- 1.043 0.216 ----- RESID 62 (K): ----- 0.014 0.231 -0.766 0.454 ----- RESID 63 (T): 2.428 -0.238 -0.551 -0.215 -0.435 0.457 RESID 64 (I): -2.339 -0.173 -0.523 0.165 -0.915 0.334 RESID 65 (D): -1.946 -0.109 -0.900 0.564 2.089 -0.070 RESID 66 (A): -3.716 -0.172 1.487 0.106 0.129 0.021 RESID 67 (L): -1.499 -0.066 -0.099 -0.311 0.050 0.590 RESID 68 (M): -1.502 0.081 -1.365 -1.055 -0.262 0.090 RESID 69 (R): -1.949 0.124 -0.517 -2.192 -0.246 -0.307 RESID 70 (I): -0.162 -0.206 ----- 1.739 -0.314 -0.476 RESID 71 (N): ----- -0.038 -0.931 0.431 -0.201 ----- RESID 72 (L): 0.999 0.225 ----- -1.297 -0.593 0.103 RESID 73 (P): ----- -0.078 0.111 -0.095 -0.084 ----- RESID 74 (A): -0.188 0.059 -0.339 0.678 -0.562 -0.054 RESID 75 (G): -1.731 ----- 1.001 -0.244 ----- -0.095 RESID 76 (V): 1.655 -0.631 -0.301 1.184 -1.945 0.139 RESID 77 (D): 4.253 0.109 0.367 1.113 -0.713 0.350 RESID 78 (V): 0.348 -0.289 -0.657 0.450 0.422 0.122 RESID 79 (E): 0.134 ----- ----- 0.385 0.366 0.213 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 66 Average Difference: 0.018 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 79 Average Difference: -0.012 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 65 Average Difference: 0.090 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 76 Average Difference: -0.062 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 73 Average Difference: 0.161 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 66 Average Difference: 0.003 +/- 0.424 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.389 -0.989 RESID 3 (G): CA 45.570 45.570 45.823 -0.253 RESID 4 (G): N 109.110 109.110 107.958 1.152 RESID 4 (G): C 174.070 174.070 173.905 0.165 RESID 4 (G): CA 45.410 45.410 44.716 0.694 RESID 4 (G): H 8.380 8.380 7.867 0.513 RESID 5 (Q): N 119.810 119.810 120.280 -0.470 RESID 5 (Q): HA 4.470 4.470 4.575 -0.105 RESID 5 (Q): C 174.980 174.980 174.036 0.944 RESID 5 (Q): CA 56.300 56.300 54.585 1.715 RESID 5 (Q): CB 30.080 30.080 30.545 -0.465 RESID 5 (Q): H 8.280 8.280 8.094 0.186 RESID 6 (K): N 120.240 120.240 123.502 -3.262 RESID 6 (K): HA 5.080 5.080 5.079 0.001 RESID 6 (K): C 175.110 175.110 175.275 -0.165 RESID 6 (K): CA 55.330 55.330 54.679 0.651 RESID 6 (K): CB 35.450 35.450 35.045 0.405 RESID 6 (K): H 8.080 8.080 8.356 -0.276 RESID 7 (I): N 120.690 120.690 123.379 -2.689 RESID 7 (I): HA 4.540 4.540 4.405 0.135 RESID 7 (I): C 173.880 173.880 174.916 -1.036 RESID 7 (I): CA 60.520 60.520 60.117 0.403 RESID 7 (I): CB 40.830 40.830 41.422 -0.592 RESID 7 (I): H 8.770 8.770 8.485 0.285 RESID 8 (R): N 127.060 127.060 124.982 2.078 RESID 8 (R): HA 5.330 5.330 5.400 -0.070 RESID 8 (R): C 174.690 174.690 175.198 -0.508 RESID 8 (R): CA 55.070 55.070 54.807 0.263 RESID 8 (R): CB 32.370 32.370 32.949 -0.579 RESID 8 (R): H 8.480 8.480 8.604 -0.124 RESID 9 (I): N 127.670 127.670 123.276 4.394 RESID 9 (I): HA 4.800 4.800 4.489 0.311 RESID 9 (I): C 174.380 174.380 175.363 -0.983 RESID 9 (I): CA 60.240 60.240 57.604 2.636 RESID 9 (I): CB 39.860 39.860 39.446 0.414 RESID 9 (I): H 9.540 9.540 8.960 0.580 RESID 10 (K): N 127.240 127.240 126.800 0.440 RESID 10 (K): HA 5.220 5.220 5.285 -0.065 RESID 10 (K): C 175.130 175.130 175.579 -0.449 RESID 10 (K): CA 54.760 54.760 55.078 -0.319 RESID 10 (K): CB 34.940 34.940 35.014 -0.074 RESID 10 (K): H 9.050 9.050 8.617 0.433 RESID 11 (L): N 124.480 124.480 124.763 -0.283 RESID 11 (L): HA 5.450 5.450 5.523 -0.073 RESID 11 (L): C 176.000 176.000 175.929 0.071 RESID 11 (L): CA 53.320 53.320 53.066 0.255 RESID 11 (L): CB 46.960 46.960 44.096 2.864 RESID 11 (L): H 8.790 8.790 8.680 0.110 RESID 12 (K): N 119.690 119.690 121.942 -2.252 RESID 12 (K): HA 5.570 5.570 5.134 0.436 RESID 12 (K): C 174.610 174.610 174.802 -0.192 RESID 12 (K): CA 54.600 54.600 54.909 -0.309 RESID 12 (K): CB 36.480 36.480 35.741 0.739 RESID 12 (K): H 8.550 8.550 8.438 0.112 RESID 13 (A): N 120.780 120.780 125.670 -4.890 RESID 13 (A): HA 4.720 4.720 5.063 -0.343 RESID 13 (A): C 176.120 176.120 176.581 -0.461 RESID 13 (A): CA 52.230 52.230 51.447 0.783 RESID 13 (A): CB 24.780 24.780 22.201 2.579 RESID 13 (A): H 8.740 8.740 7.931 0.809 RESID 14 (Y): N 117.810 117.810 120.667 -2.857 RESID 14 (Y): HA 4.920 4.920 4.418 0.502 RESID 14 (Y): C 175.960 175.960 176.141 -0.181 RESID 14 (Y): CA 59.790 59.790 60.983 -1.193 RESID 14 (Y): CB 38.840 38.840 38.834 0.006 RESID 14 (Y): H 8.670 8.670 8.732 -0.062 RESID 15 (D): N 118.650 118.650 117.512 1.138 RESID 15 (D): HA 4.890 4.890 4.927 -0.037 RESID 15 (D): C 175.980 175.980 176.864 -0.884 RESID 15 (D): CA 52.830 52.830 53.533 -0.703 RESID 15 (D): CB 42.420 42.420 41.537 0.883 RESID 15 (D): H 7.390 7.390 8.006 -0.616 RESID 16 (H): N 124.080 124.080 123.143 0.937 RESID 16 (H): HA 3.830 3.830 4.080 -0.250 RESID 16 (H): C 176.000 176.000 176.558 -0.558 RESID 16 (H): CA 59.190 59.190 59.528 -0.338 RESID 16 (H): CB 29.030 29.030 29.112 -0.082 RESID 16 (H): H 8.190 8.190 8.626 -0.436 RESID 17 (E): N 121.830 121.830 119.173 2.657 RESID 17 (E): HA 4.040 4.040 3.845 0.195 RESID 17 (E): C 179.540 179.540 177.678 1.862 RESID 17 (E): CA 59.520 59.520 59.142 0.378 RESID 17 (E): CB 29.020 29.020 29.042 -0.022 RESID 17 (E): H 7.740 7.740 7.486 0.254 RESID 18 (L): N 121.120 121.120 120.125 0.995 RESID 18 (L): HA 4.030 4.030 4.088 -0.058 RESID 18 (L): C 180.600 180.600 178.499 2.101 RESID 18 (L): CA 57.050 57.050 57.348 -0.298 RESID 18 (L): CB 42.390 42.390 41.242 1.148 RESID 18 (L): H 7.510 7.510 7.688 -0.178 RESID 19 (L): N 121.190 121.190 120.565 0.625 RESID 19 (L): HA 3.750 3.750 3.947 -0.197 RESID 19 (L): C 177.580 177.580 178.215 -0.635 RESID 19 (L): CA 57.950 57.950 57.884 0.066 RESID 19 (L): CB 42.100 42.100 41.783 0.317 RESID 19 (L): H 7.780 7.780 8.183 -0.403 RESID 20 (D): N 119.750 119.750 120.199 -0.449 RESID 20 (D): HA 4.490 4.490 4.338 0.152 RESID 20 (D): C 179.450 179.450 178.863 0.587 RESID 20 (D): CA 58.070 58.070 57.703 0.367 RESID 20 (D): CB 40.130 40.130 40.018 0.112 RESID 20 (D): H 8.150 8.150 8.614 -0.464 RESID 21 (E): N 120.710 120.710 120.159 0.551 RESID 21 (E): HA 4.080 4.080 4.076 0.004 RESID 21 (E): C 179.370 179.370 179.288 0.082 RESID 21 (E): CA 59.210 59.210 59.366 -0.156 RESID 21 (E): CB 29.650 29.650 29.226 0.424 RESID 21 (E): H 8.050 8.050 7.853 0.197 RESID 22 (S): N 116.150 116.150 116.298 -0.148 RESID 22 (S): HA 4.090 4.090 4.150 -0.060 RESID 22 (S): C 175.000 175.000 176.709 -1.709 RESID 22 (S): CA 62.900 62.900 61.898 1.002 RESID 22 (S): CB 62.900 62.900 62.501 0.399 RESID 22 (S): H 7.950 7.950 7.881 0.069 RESID 23 (A): N 123.240 123.240 124.260 -1.020 RESID 23 (A): HA 3.760 3.760 4.033 -0.273 RESID 23 (A): C 178.540 178.540 179.539 -0.999 RESID 23 (A): CA 55.190 55.190 55.268 -0.078 RESID 23 (A): CB 17.870 17.870 18.288 -0.418 RESID 23 (A): H 8.560 8.560 8.304 0.256 RESID 24 (K): N 116.780 116.780 118.873 -2.093 RESID 24 (K): HA 3.840 3.840 3.915 -0.075 RESID 24 (K): C 178.720 178.720 179.091 -0.371 RESID 24 (K): CA 59.940 59.940 59.905 0.035 RESID 24 (K): CB 32.250 32.250 32.355 -0.105 RESID 24 (K): H 7.750 7.750 8.235 -0.485 RESID 25 (K): N 118.950 118.950 119.382 -0.432 RESID 25 (K): HA 4.040 4.040 4.045 -0.005 RESID 25 (K): C 178.720 178.720 179.234 -0.514 RESID 25 (K): CA 59.000 59.000 59.676 -0.676 RESID 25 (K): CB 32.120 32.120 32.456 -0.336 RESID 25 (K): H 7.580 7.580 8.233 -0.653 RESID 26 (I): N 118.310 118.310 120.668 -2.358 RESID 26 (I): HA 3.470 3.470 3.685 -0.215 RESID 26 (I): CA 65.060 65.060 65.322 -0.262 RESID 26 (I): CB 36.720 36.720 37.821 -1.101 RESID 26 (I): H 7.610 7.610 8.369 -0.759 RESID 27 (V): N 118.900 118.900 120.589 -1.689 RESID 27 (V): HA 3.390 3.390 3.493 -0.103 RESID 27 (V): C 177.550 177.550 178.155 -0.605 RESID 27 (V): CA 67.630 67.630 67.639 -0.009 RESID 27 (V): CB 31.420 31.420 31.136 0.284 RESID 27 (V): H 7.950 7.950 8.469 -0.519 RESID 28 (E): N 118.800 118.800 120.215 -1.415 RESID 28 (E): HA 3.980 3.980 4.002 -0.022 RESID 28 (E): C 180.130 180.130 179.464 0.666 RESID 28 (E): CA 59.740 59.740 59.917 -0.177 RESID 28 (E): CB 29.380 29.380 29.586 -0.206 RESID 28 (E): H 8.180 8.180 8.269 -0.089 RESID 29 (V): N 120.730 120.730 119.907 0.823 RESID 29 (V): HA 3.710 3.710 3.750 -0.040 RESID 29 (V): C 179.240 179.240 177.801 1.439 RESID 29 (V): CA 66.290 66.290 66.484 -0.194 RESID 29 (V): CB 31.420 31.420 31.845 -0.425 RESID 29 (V): H 8.120 8.120 7.934 0.186 RESID 30 (A): N 123.770 123.770 122.860 0.910 RESID 30 (A): HA 3.880 3.880 3.983 -0.103 RESID 30 (A): C 179.630 179.630 179.600 0.030 RESID 30 (A): CA 55.560 55.560 55.467 0.093 RESID 30 (A): CB 18.000 18.000 18.442 -0.442 RESID 30 (A): H 8.310 8.310 8.649 -0.339 RESID 31 (K): N 118.260 118.260 117.512 0.748 RESID 31 (K): HA 4.200 4.200 4.043 0.157 RESID 31 (K): C 180.710 180.710 178.099 2.611 RESID 31 (K): CA 59.910 59.910 58.983 0.926 RESID 31 (K): CB 32.270 32.270 32.333 -0.063 RESID 31 (K): H 8.710 8.710 8.367 0.343 RESID 32 (S): N 115.760 115.760 111.993 3.767 RESID 32 (S): HA 4.380 4.380 4.289 0.091 RESID 32 (S): C 175.120 175.120 175.255 -0.135 RESID 32 (S): CA 61.300 61.300 60.076 1.224 RESID 32 (S): CB 63.220 63.220 63.529 -0.309 RESID 32 (S): H 8.310 8.310 7.758 0.552 RESID 33 (T): N 108.990 108.990 113.473 -4.483 RESID 33 (T): HA 4.490 4.490 4.452 0.038 RESID 33 (T): C 173.390 173.390 174.308 -0.918 RESID 33 (T): CA 60.910 60.910 61.465 -0.555 RESID 33 (T): CB 68.860 68.860 70.110 -1.250 RESID 33 (T): H 7.330 7.330 7.447 -0.117 RESID 34 (N): N 115.250 115.250 118.885 -3.635 RESID 34 (N): HA 4.450 4.450 4.539 -0.089 RESID 34 (N): C 174.490 174.490 175.943 -1.453 RESID 34 (N): CA 54.800 54.800 55.005 -0.205 RESID 34 (N): CB 37.160 37.160 38.608 -1.448 RESID 34 (N): H 7.910 7.910 8.732 -0.822 RESID 35 (S): N 113.160 113.160 113.382 -0.222 RESID 35 (S): HA 4.830 4.830 4.476 0.354 RESID 35 (S): C 173.250 173.250 173.761 -0.511 RESID 35 (S): CA 58.550 58.550 59.002 -0.452 RESID 35 (S): CB 64.910 64.910 64.545 0.365 RESID 35 (S): H 7.800 7.800 8.002 -0.202 RESID 36 (K): N 123.770 123.770 121.063 2.707 RESID 36 (K): HA 4.420 4.420 4.662 -0.242 RESID 36 (K): C 175.270 175.270 175.307 -0.037 RESID 36 (K): CA 56.290 56.290 55.270 1.020 RESID 36 (K): CB 33.390 33.390 35.772 -2.382 RESID 36 (K): H 8.390 8.390 8.225 0.165 RESID 37 (V): N 119.710 119.710 122.216 -2.506 RESID 37 (V): HA 5.010 5.010 4.827 0.183 RESID 37 (V): C 175.120 175.120 175.008 0.112 RESID 37 (V): CA 59.800 59.800 60.758 -0.958 RESID 37 (V): CB 35.260 35.260 34.915 0.345 RESID 37 (V): H 8.130 8.130 8.442 -0.312 RESID 38 (S): N 121.650 121.650 120.096 1.554 RESID 38 (S): HA 4.810 4.810 4.831 -0.021 RESID 38 (S): C 173.290 173.290 173.214 0.076 RESID 38 (S): CA 56.930 56.930 56.721 0.209 RESID 38 (S): CB 64.420 64.420 64.811 -0.391 RESID 38 (S): H 9.060 9.060 9.183 -0.123 RESID 39 (G): N 112.740 112.740 112.860 -0.120 RESID 39 (G): CA 43.180 43.180 44.498 -1.318 RESID 39 (G): H 8.430 8.430 8.314 0.116 RESID 40 (P): HA 4.760 4.760 4.473 0.287 RESID 40 (P): C 175.760 175.760 176.011 -0.251 RESID 40 (P): CA 61.350 61.350 62.960 -1.610 RESID 40 (P): CB 34.780 34.780 32.415 2.365 RESID 41 (I): N 125.440 125.440 123.031 2.409 RESID 41 (I): HA 4.750 4.750 4.552 0.198 RESID 41 (I): CA 57.700 57.700 58.522 -0.822 RESID 41 (I): CB 40.570 40.570 38.633 1.937 RESID 41 (I): H 9.560 9.560 8.947 0.613 RESID 42 (P): HA 4.820 4.820 4.525 0.295 RESID 42 (P): C 175.600 175.600 175.763 -0.163 RESID 42 (P): CA 62.720 62.720 63.024 -0.304 RESID 42 (P): CB 31.740 31.740 32.190 -0.450 RESID 43 (L): N 123.010 123.010 125.092 -2.082 RESID 43 (L): HA 4.830 4.830 4.861 -0.031 RESID 43 (L): CA 51.960 51.960 51.619 0.341 RESID 43 (L): CB 42.460 42.460 43.452 -0.992 RESID 43 (L): H 7.230 7.230 8.055 -0.825 RESID 44 (P): HA 4.370 4.370 4.529 -0.159 RESID 44 (P): C 176.620 176.620 175.664 0.956 RESID 44 (P): CA 63.660 63.660 62.862 0.798 RESID 44 (P): CB 31.780 31.780 31.924 -0.144 RESID 45 (T): N 121.280 121.280 112.859 8.421 RESID 45 (T): HA 4.380 4.380 4.356 0.024 RESID 45 (T): CA 63.240 63.240 60.624 2.616 RESID 45 (T): CB 69.520 69.520 71.039 -1.519 RESID 45 (T): H 8.360 8.360 7.931 0.429 RESID 46 (E): C 176.830 176.830 176.509 0.321 RESID 46 (E): CB 24.950 24.950 31.768 -6.818 RESID 47 (S): N 121.430 121.430 121.485 -0.055 RESID 47 (S): HA 4.910 4.910 4.036 0.874 RESID 47 (S): CA 55.810 55.810 60.946 -5.136 RESID 47 (S): CB 64.100 64.100 62.907 1.193 RESID 47 (S): H 7.820 7.820 9.033 -1.213 RESID 48 (R): HA 3.650 3.650 4.482 -0.832 RESID 48 (R): C 173.650 173.650 174.049 -0.399 RESID 48 (R): CA 58.000 58.000 55.445 2.555 RESID 48 (R): CB 28.170 28.170 32.056 -3.886 RESID 49 (V): N 119.480 119.480 119.457 0.023 RESID 49 (V): HA 3.530 3.530 4.412 -0.882 RESID 49 (V): C 174.680 174.680 174.392 0.288 RESID 49 (V): CA 62.880 62.880 60.336 2.544 RESID 49 (V): CB 32.030 32.030 34.685 -2.655 RESID 49 (V): H 7.700 7.700 8.109 -0.409 RESID 50 (H): N 128.530 128.530 125.085 3.445 RESID 50 (H): HA 4.720 4.720 4.911 -0.191 RESID 50 (H): C 175.470 175.470 173.965 1.505 RESID 50 (H): CA 55.380 55.380 55.242 0.138 RESID 50 (H): CB 32.950 32.950 32.580 0.370 RESID 50 (H): H 8.350 8.350 8.459 -0.109 RESID 51 (K): N 117.460 117.460 120.427 -2.967 RESID 51 (K): HA 5.770 5.770 5.579 0.191 RESID 51 (K): C 177.900 177.900 175.409 2.491 RESID 51 (K): CA 55.210 55.210 55.020 0.190 RESID 51 (K): CB 39.360 39.360 36.188 3.172 RESID 51 (K): H 8.940 8.940 8.694 0.246 RESID 52 (R): N 120.830 120.830 120.796 0.034 RESID 52 (R): HA 5.240 5.240 5.066 0.174 RESID 52 (R): C 173.860 173.860 174.130 -0.270 RESID 52 (R): CA 53.070 53.070 54.838 -1.768 RESID 52 (R): CB 34.830 34.830 34.446 0.385 RESID 52 (R): H 8.990 8.990 8.407 0.583 RESID 53 (L): N 122.250 122.250 123.676 -1.426 RESID 53 (L): HA 5.440 5.440 5.290 0.150 RESID 53 (L): C 176.140 176.140 174.712 1.428 RESID 53 (L): CA 53.800 53.800 53.591 0.209 RESID 53 (L): CB 46.410 46.410 46.138 0.272 RESID 53 (L): H 8.880 8.880 9.211 -0.331 RESID 54 (I): N 124.790 124.790 127.047 -2.257 RESID 54 (I): HA 4.420 4.420 4.713 -0.293 RESID 54 (I): C 173.160 173.160 174.567 -1.407 RESID 54 (I): CA 61.420 61.420 60.123 1.297 RESID 54 (I): CB 43.480 43.480 40.636 2.844 RESID 54 (I): H 9.280 9.280 9.177 0.103 RESID 55 (D): N 126.260 126.260 128.062 -1.802 RESID 55 (D): HA 5.800 5.800 5.100 0.700 RESID 55 (D): C 175.300 175.300 175.297 0.003 RESID 55 (D): CA 53.120 53.120 53.422 -0.302 RESID 55 (D): CB 43.530 43.530 42.584 0.946 RESID 55 (D): H 8.560 8.560 8.688 -0.128 RESID 56 (I): N 122.260 122.260 122.022 0.238 RESID 56 (I): HA 4.620 4.620 4.700 -0.080 RESID 56 (I): C 174.610 174.610 175.428 -0.818 RESID 56 (I): CA 60.160 60.160 60.303 -0.143 RESID 56 (I): CB 38.520 38.520 40.627 -2.107 RESID 56 (I): H 9.100 9.100 8.970 0.130 RESID 57 (I): N 128.860 128.860 127.293 1.567 RESID 57 (I): HA 4.200 4.200 4.420 -0.220 RESID 57 (I): C 174.350 174.350 175.541 -1.191 RESID 57 (I): CA 60.810 60.810 60.298 0.512 RESID 57 (I): CB 39.300 39.300 40.837 -1.537 RESID 57 (I): H 8.480 8.480 9.256 -0.776 RESID 58 (D): N 122.140 122.140 122.928 -0.788 RESID 58 (D): HA 4.450 4.450 4.379 0.071 RESID 58 (D): CA 55.110 55.110 54.987 0.123 RESID 58 (D): CB 39.500 39.500 40.336 -0.836 RESID 58 (D): H 8.760 8.760 8.511 0.249 RESID 59 (P): HA 4.430 4.430 4.339 0.091 RESID 59 (P): C 176.690 176.690 176.397 0.293 RESID 59 (P): CA 62.260 62.260 63.056 -0.796 RESID 59 (P): CB 31.590 31.590 32.486 -0.896 RESID 60 (S): N 117.890 117.890 116.121 1.769 RESID 60 (S): HA 4.920 4.920 4.750 0.170 RESID 60 (S): CA 56.020 56.020 55.682 0.338 RESID 60 (S): CB 64.140 64.140 65.472 -1.332 RESID 60 (S): H 8.050 8.050 7.885 0.166 RESID 61 (P): HA 4.240 4.240 4.425 -0.185 RESID 61 (P): CA 66.000 66.000 64.888 1.112 RESID 61 (P): CB 32.100 32.100 31.994 0.106 RESID 62 (K): HA 4.150 4.150 4.100 0.050 RESID 62 (K): C 179.040 179.040 178.855 0.185 RESID 62 (K): CA 58.690 58.690 59.372 -0.682 RESID 62 (K): CB 32.330 32.330 31.986 0.344 RESID 63 (T): N 118.760 118.760 116.123 2.637 RESID 63 (T): HA 3.880 3.880 4.065 -0.185 RESID 63 (T): C 175.480 175.480 176.200 -0.720 RESID 63 (T): CA 66.680 66.680 66.845 -0.165 RESID 63 (T): CB 68.380 68.380 68.719 -0.339 RESID 63 (T): H 7.940 7.940 7.459 0.481 RESID 64 (I): N 119.800 119.800 121.895 -2.095 RESID 64 (I): HA 3.460 3.460 3.670 -0.210 RESID 64 (I): C 176.830 176.830 177.534 -0.704 RESID 64 (I): CA 65.180 65.180 64.951 0.229 RESID 64 (I): CB 36.720 36.720 37.609 -0.889 RESID 64 (I): H 7.620 7.620 7.324 0.296 RESID 65 (D): N 118.090 118.090 119.999 -1.909 RESID 65 (D): HA 4.220 4.220 4.264 -0.044 RESID 65 (D): C 177.620 177.620 178.046 -0.426 RESID 65 (D): CA 57.910 57.910 57.202 0.708 RESID 65 (D): CB 42.150 42.150 40.633 1.517 RESID 65 (D): H 7.790 7.790 7.774 0.016 RESID 66 (A): N 118.370 118.370 121.811 -3.441 RESID 66 (A): HA 3.950 3.950 4.087 -0.137 RESID 66 (A): C 181.140 181.140 179.720 1.420 RESID 66 (A): CA 54.970 54.970 54.923 0.047 RESID 66 (A): CB 18.670 18.670 18.441 0.229 RESID 66 (A): H 7.620 7.620 7.534 0.086 RESID 67 (L): N 118.030 118.030 119.609 -1.579 RESID 67 (L): HA 3.950 3.950 3.974 -0.024 RESID 67 (L): C 178.210 178.210 178.288 -0.078 RESID 67 (L): CA 57.420 57.420 57.809 -0.389 RESID 67 (L): CB 42.100 42.100 41.937 0.163 RESID 67 (L): H 8.180 8.180 7.553 0.627 RESID 68 (M): N 114.280 114.280 115.902 -1.622 RESID 68 (M): HA 4.260 4.260 4.126 0.134 RESID 68 (M): C 177.050 177.050 178.545 -1.495 RESID 68 (M): CA 56.990 56.990 58.166 -1.176 RESID 68 (M): CB 32.390 32.390 32.607 -0.217 RESID 68 (M): H 7.770 7.770 7.687 0.083 RESID 69 (R): N 115.480 115.480 117.235 -1.755 RESID 69 (R): HA 4.410 4.410 4.226 0.184 RESID 69 (R): C 176.480 176.480 177.102 -0.622 RESID 69 (R): CA 55.560 55.560 57.905 -2.345 RESID 69 (R): CB 30.970 30.970 30.918 0.052 RESID 69 (R): H 7.180 7.180 7.454 -0.274 RESID 70 (I): N 119.930 119.930 119.536 0.394 RESID 70 (I): HA 3.930 3.930 4.132 -0.202 RESID 70 (I): CA 62.270 62.270 60.528 1.742 RESID 70 (I): CB 39.050 39.050 39.031 0.019 RESID 70 (I): H 7.070 7.070 7.536 -0.466 RESID 71 (N): HA 4.860 4.860 4.801 0.059 RESID 71 (N): C 174.190 174.190 175.302 -1.112 RESID 71 (N): CA 52.330 52.330 52.458 -0.128 RESID 71 (N): CB 39.180 39.180 39.565 -0.385 RESID 72 (L): N 125.700 125.700 126.784 -1.084 RESID 72 (L): HA 4.610 4.610 4.365 0.245 RESID 72 (L): CA 52.410 52.410 53.904 -1.494 RESID 72 (L): CB 41.670 41.670 41.862 -0.192 RESID 72 (L): H 8.440 8.440 8.439 0.001 RESID 73 (P): HA 4.420 4.420 4.466 -0.046 RESID 73 (P): C 176.110 176.110 176.157 -0.047 RESID 73 (P): CA 62.240 62.240 62.310 -0.070 RESID 73 (P): CB 32.450 32.450 32.522 -0.072 RESID 74 (A): N 123.290 123.290 123.491 -0.201 RESID 74 (A): HA 4.170 4.170 4.104 0.066 RESID 74 (A): C 178.430 178.430 178.834 -0.404 RESID 74 (A): CA 53.550 53.550 53.054 0.496 RESID 74 (A): CB 18.300 18.300 18.787 -0.487 RESID 74 (A): H 8.160 8.160 8.246 -0.086 RESID 75 (G): N 106.750 106.750 108.984 -2.234 RESID 75 (G): C 174.140 174.140 173.192 0.948 RESID 75 (G): CA 45.020 45.020 45.259 -0.239 RESID 75 (G): H 8.420 8.420 8.532 -0.112 RESID 76 (V): N 120.550 120.550 119.510 1.040 RESID 76 (V): HA 4.660 4.660 5.321 -0.661 RESID 76 (V): C 174.120 174.120 174.479 -0.359 RESID 76 (V): CA 61.070 61.070 60.145 0.925 RESID 76 (V): CB 32.960 32.960 34.841 -1.881 RESID 76 (V): H 7.460 7.460 7.340 0.120 RESID 77 (D): N 128.070 128.070 123.029 5.041 RESID 77 (D): HA 4.970 4.970 4.952 0.018 RESID 77 (D): C 175.020 175.020 174.507 0.513 RESID 77 (D): CA 53.550 53.550 52.299 1.251 RESID 77 (D): CB 43.840 43.840 44.501 -0.661 RESID 77 (D): H 8.950 8.950 8.231 0.719 RESID 78 (V): N 122.000 122.000 116.038 5.962 RESID 78 (V): HA 4.850 4.850 5.400 -0.550 RESID 78 (V): C 174.280 174.280 174.730 -0.450 RESID 78 (V): CA 60.720 60.720 59.647 1.073 RESID 78 (V): CB 34.600 34.600 35.830 -1.230 RESID 78 (V): H 8.460 8.460 8.170 0.290 RESID 79 (E): N 127.380 127.380 122.202 5.178 RESID 79 (E): CA 54.800 54.800 54.518 0.282 RESID 79 (E): CB 33.610 33.610 32.039 1.571 RESID 79 (E): H 8.820 8.820 8.145 0.675 N HA C CA CB H RESID 4 (G): 1.152 ----- 0.165 0.694 ----- 0.513 RESID 5 (Q): -0.470 -0.105 0.944 1.715 -0.465 0.186 RESID 6 (K): -3.262 0.001 -0.165 0.651 0.405 -0.276 RESID 7 (I): -2.689 0.135 -1.036 0.403 -0.592 0.285 RESID 8 (R): 2.078 -0.070 -0.508 0.263 -0.579 -0.124 RESID 9 (I): 4.394 0.311 -0.983 2.636 0.414 0.580 RESID 10 (K): 0.440 -0.065 -0.449 -0.319 -0.074 0.433 RESID 11 (L): -0.283 -0.073 0.071 0.255 2.864 0.110 RESID 12 (K): -2.252 0.436 -0.192 -0.309 0.739 0.112 RESID 13 (A): -4.890 -0.343 -0.461 0.783 2.579 0.809 RESID 14 (Y): -2.857 0.502 -0.181 -1.193 0.006 -0.062 RESID 15 (D): 1.138 -0.037 -0.884 -0.703 0.883 -0.616 RESID 16 (H): 0.937 -0.250 -0.558 -0.338 -0.082 -0.436 RESID 17 (E): 2.657 0.195 1.862 0.378 -0.022 0.254 RESID 18 (L): 0.995 -0.058 2.101 -0.298 1.148 -0.178 RESID 19 (L): 0.625 -0.197 -0.635 0.066 0.317 -0.403 RESID 20 (D): -0.449 0.152 0.587 0.367 0.112 -0.464 RESID 21 (E): 0.551 0.004 0.082 -0.156 0.424 0.197 RESID 22 (S): -0.148 -0.060 -1.709 1.002 0.399 0.069 RESID 23 (A): -1.020 -0.273 -0.999 -0.078 -0.418 0.256 RESID 24 (K): -2.093 -0.075 -0.371 0.035 -0.105 -0.485 RESID 25 (K): -0.432 -0.005 -0.514 -0.676 -0.336 -0.653 RESID 26 (I): -2.358 -0.215 ----- -0.262 -1.101 -0.759 RESID 27 (V): -1.689 -0.103 -0.605 -0.009 0.284 -0.519 RESID 28 (E): -1.415 -0.022 0.666 -0.177 -0.206 -0.089 RESID 29 (V): 0.823 -0.040 1.439 -0.194 -0.425 0.186 RESID 30 (A): 0.910 -0.103 0.030 0.093 -0.442 -0.339 RESID 31 (K): 0.748 0.157 2.611 0.926 -0.063 0.343 RESID 32 (S): 3.767 0.091 -0.135 1.224 -0.309 0.552 RESID 33 (T): -4.483 0.038 -0.918 -0.555 -1.250 -0.117 RESID 34 (N): -3.635 -0.089 -1.453 -0.205 -1.448 -0.822 RESID 35 (S): -0.222 0.354 -0.511 -0.452 0.365 -0.202 RESID 36 (K): 2.707 -0.242 -0.037 1.020 -2.382 0.165 RESID 37 (V): -2.506 0.183 0.112 -0.958 0.345 -0.312 RESID 38 (S): 1.554 -0.021 0.076 0.209 -0.391 -0.123 RESID 39 (G): -0.120 ----- ----- -1.318 ----- 0.116 RESID 40 (P): ----- 0.287 -0.251 -1.610 2.365 ----- RESID 41 (I): 2.409 0.198 ----- -0.822 1.937 0.613 RESID 42 (P): ----- 0.295 -0.163 -0.304 -0.450 ----- RESID 43 (L): -2.082 -0.031 ----- 0.341 -0.992 -0.825 RESID 44 (P): ----- -0.159 0.956 0.798 -0.144 ----- RESID 45 (T): 8.421 0.024 ----- 2.616 -1.519 0.429 RESID 46 (E): ----- ----- 0.321 ----- -6.818 ----- RESID 47 (S): -0.055 0.874 ----- -5.136 1.193 -1.213 RESID 48 (R): ----- -0.832 -0.399 2.555 -3.886 ----- RESID 49 (V): 0.023 -0.882 0.288 2.544 -2.655 -0.409 RESID 50 (H): 3.445 -0.191 1.505 0.138 0.370 -0.109 RESID 51 (K): -2.967 0.191 2.491 0.190 3.172 0.246 RESID 52 (R): 0.034 0.174 -0.270 -1.768 0.385 0.583 RESID 53 (L): -1.426 0.150 1.428 0.209 0.272 -0.331 RESID 54 (I): -2.257 -0.293 -1.407 1.297 2.844 0.103 RESID 55 (D): -1.802 0.700 0.003 -0.302 0.946 -0.128 RESID 56 (I): 0.238 -0.080 -0.818 -0.143 -2.107 0.130 RESID 57 (I): 1.567 -0.220 -1.191 0.512 -1.537 -0.776 RESID 58 (D): -0.788 0.071 ----- 0.123 -0.836 0.249 RESID 59 (P): ----- 0.091 0.293 -0.796 -0.896 ----- RESID 60 (S): 1.769 0.170 ----- 0.338 -1.332 0.166 RESID 61 (P): ----- -0.185 ----- 1.112 0.106 ----- RESID 62 (K): ----- 0.050 0.185 -0.682 0.344 ----- RESID 63 (T): 2.637 -0.185 -0.720 -0.165 -0.339 0.481 RESID 64 (I): -2.095 -0.210 -0.704 0.229 -0.889 0.296 RESID 65 (D): -1.909 -0.044 -0.426 0.708 1.517 0.016 RESID 66 (A): -3.441 -0.137 1.420 0.047 0.229 0.086 RESID 67 (L): -1.579 -0.024 -0.078 -0.389 0.163 0.627 RESID 68 (M): -1.622 0.134 -1.495 -1.176 -0.217 0.083 RESID 69 (R): -1.755 0.184 -0.622 -2.345 0.052 -0.274 RESID 70 (I): 0.394 -0.202 ----- 1.742 0.019 -0.466 RESID 71 (N): ----- 0.059 -1.112 -0.128 -0.385 ----- RESID 72 (L): -1.084 0.245 ----- -1.494 -0.192 0.001 RESID 73 (P): ----- -0.046 -0.047 -0.070 -0.072 ----- RESID 74 (A): -0.201 0.066 -0.404 0.496 -0.487 -0.086 RESID 75 (G): -2.234 ----- 0.948 -0.239 ----- -0.112 RESID 76 (V): 1.040 -0.661 -0.359 0.925 -1.881 0.120 RESID 77 (D): 5.041 0.018 0.513 1.251 -0.661 0.719 RESID 78 (V): 5.962 -0.550 -0.450 1.073 -1.230 0.290 RESID 79 (E): 5.178 ----- ----- 0.282 1.571 0.675 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 66 Average Difference: 0.014 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.017 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 65 Average Difference: 0.063 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 76 Average Difference: -0.082 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 73 Average Difference: 0.157 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 66 Average Difference: 0.010 +/- 0.430 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.846 -1.446 RESID 3 (G): CA 45.570 45.570 44.904 0.666 RESID 4 (G): N 109.110 109.110 106.995 2.115 RESID 4 (G): C 174.070 174.070 173.960 0.110 RESID 4 (G): CA 45.410 45.410 45.402 0.008 RESID 4 (G): H 8.380 8.380 8.318 0.062 RESID 5 (Q): N 119.810 119.810 119.202 0.608 RESID 5 (Q): HA 4.470 4.470 4.287 0.183 RESID 5 (Q): C 174.980 174.980 174.963 0.017 RESID 5 (Q): CA 56.300 56.300 55.765 0.535 RESID 5 (Q): CB 30.080 30.080 29.465 0.615 RESID 5 (Q): H 8.280 8.280 7.939 0.341 RESID 6 (K): N 120.240 120.240 120.768 -0.528 RESID 6 (K): HA 5.080 5.080 5.027 0.053 RESID 6 (K): C 175.110 175.110 175.460 -0.350 RESID 6 (K): CA 55.330 55.330 54.694 0.636 RESID 6 (K): CB 35.450 35.450 35.945 -0.495 RESID 6 (K): H 8.080 8.080 8.261 -0.181 RESID 7 (I): N 120.690 120.690 123.016 -2.326 RESID 7 (I): HA 4.540 4.540 4.346 0.194 RESID 7 (I): C 173.880 173.880 174.801 -0.921 RESID 7 (I): CA 60.520 60.520 60.074 0.446 RESID 7 (I): CB 40.830 40.830 40.622 0.208 RESID 7 (I): H 8.770 8.770 8.585 0.185 RESID 8 (R): N 127.060 127.060 124.852 2.208 RESID 8 (R): HA 5.330 5.330 5.359 -0.029 RESID 8 (R): C 174.690 174.690 175.329 -0.639 RESID 8 (R): CA 55.070 55.070 54.631 0.439 RESID 8 (R): CB 32.370 32.370 33.486 -1.116 RESID 8 (R): H 8.480 8.480 8.475 0.005 RESID 9 (I): N 127.670 127.670 123.246 4.424 RESID 9 (I): HA 4.800 4.800 4.384 0.416 RESID 9 (I): C 174.380 174.380 174.338 0.042 RESID 9 (I): CA 60.240 60.240 60.194 0.046 RESID 9 (I): CB 39.860 39.860 41.726 -1.866 RESID 9 (I): H 9.540 9.540 8.802 0.738 RESID 10 (K): N 127.240 127.240 127.096 0.144 RESID 10 (K): HA 5.220 5.220 5.133 0.087 RESID 10 (K): C 175.130 175.130 175.081 0.049 RESID 10 (K): CA 54.760 54.760 55.005 -0.245 RESID 10 (K): CB 34.940 34.940 34.802 0.138 RESID 10 (K): H 9.050 9.050 8.650 0.400 RESID 11 (L): N 124.480 124.480 127.425 -2.945 RESID 11 (L): HA 5.450 5.450 5.126 0.324 RESID 11 (L): C 176.000 176.000 175.947 0.053 RESID 11 (L): CA 53.320 53.320 53.840 -0.520 RESID 11 (L): CB 46.960 46.960 43.121 3.839 RESID 11 (L): H 8.790 8.790 8.996 -0.206 RESID 12 (K): N 119.690 119.690 123.723 -4.033 RESID 12 (K): HA 5.570 5.570 5.176 0.394 RESID 12 (K): C 174.610 174.610 175.046 -0.436 RESID 12 (K): CA 54.600 54.600 54.934 -0.334 RESID 12 (K): CB 36.480 36.480 35.546 0.934 RESID 12 (K): H 8.550 8.550 8.567 -0.017 RESID 13 (A): N 120.780 120.780 124.866 -4.086 RESID 13 (A): HA 4.720 4.720 4.556 0.164 RESID 13 (A): C 176.120 176.120 175.933 0.187 RESID 13 (A): CA 52.230 52.230 51.938 0.292 RESID 13 (A): CB 24.780 24.780 21.445 3.335 RESID 13 (A): H 8.740 8.740 8.256 0.484 RESID 14 (Y): N 117.810 117.810 120.090 -2.280 RESID 14 (Y): HA 4.920 4.920 4.410 0.510 RESID 14 (Y): C 175.960 175.960 176.280 -0.320 RESID 14 (Y): CA 59.790 59.790 60.631 -0.841 RESID 14 (Y): CB 38.840 38.840 38.943 -0.103 RESID 14 (Y): H 8.670 8.670 8.865 -0.195 RESID 15 (D): N 118.650 118.650 117.873 0.777 RESID 15 (D): HA 4.890 4.890 4.915 -0.025 RESID 15 (D): C 175.980 175.980 176.868 -0.888 RESID 15 (D): CA 52.830 52.830 53.159 -0.329 RESID 15 (D): CB 42.420 42.420 41.444 0.976 RESID 15 (D): H 7.390 7.390 7.994 -0.604 RESID 16 (H): N 124.080 124.080 124.504 -0.424 RESID 16 (H): HA 3.830 3.830 4.299 -0.469 RESID 16 (H): C 176.000 176.000 176.620 -0.620 RESID 16 (H): CA 59.190 59.190 58.278 0.912 RESID 16 (H): CB 29.030 29.030 29.399 -0.369 RESID 16 (H): H 8.190 8.190 9.134 -0.944 RESID 17 (E): N 121.830 121.830 119.909 1.921 RESID 17 (E): HA 4.040 4.040 3.738 0.302 RESID 17 (E): C 179.540 179.540 178.703 0.837 RESID 17 (E): CA 59.520 59.520 58.647 0.873 RESID 17 (E): CB 29.020 29.020 28.695 0.325 RESID 17 (E): H 7.740 7.740 7.614 0.126 RESID 18 (L): N 121.120 121.120 119.275 1.845 RESID 18 (L): HA 4.030 4.030 4.075 -0.045 RESID 18 (L): C 180.600 180.600 179.426 1.174 RESID 18 (L): CA 57.050 57.050 57.466 -0.416 RESID 18 (L): CB 42.390 42.390 41.609 0.781 RESID 18 (L): H 7.510 7.510 7.365 0.145 RESID 19 (L): N 121.190 121.190 118.915 2.275 RESID 19 (L): HA 3.750 3.750 3.927 -0.177 RESID 19 (L): C 177.580 177.580 178.748 -1.168 RESID 19 (L): CA 57.950 57.950 57.950 -0.000 RESID 19 (L): CB 42.100 42.100 41.181 0.919 RESID 19 (L): H 7.780 7.780 7.360 0.420 RESID 20 (D): N 119.750 119.750 119.809 -0.059 RESID 20 (D): HA 4.490 4.490 4.315 0.175 RESID 20 (D): C 179.450 179.450 178.408 1.042 RESID 20 (D): CA 58.070 58.070 57.772 0.298 RESID 20 (D): CB 40.130 40.130 40.610 -0.480 RESID 20 (D): H 8.150 8.150 8.035 0.115 RESID 21 (E): N 120.710 120.710 119.618 1.092 RESID 21 (E): HA 4.080 4.080 4.051 0.029 RESID 21 (E): C 179.370 179.370 178.986 0.384 RESID 21 (E): CA 59.210 59.210 59.588 -0.378 RESID 21 (E): CB 29.650 29.650 29.826 -0.176 RESID 21 (E): H 8.050 8.050 7.837 0.213 RESID 22 (S): N 116.150 116.150 115.801 0.349 RESID 22 (S): HA 4.090 4.090 4.172 -0.082 RESID 22 (S): C 175.000 175.000 176.750 -1.750 RESID 22 (S): CA 62.900 62.900 61.854 1.046 RESID 22 (S): CB 62.900 62.900 63.063 -0.163 RESID 22 (S): H 7.950 7.950 8.057 -0.107 RESID 23 (A): N 123.240 123.240 124.195 -0.955 RESID 23 (A): HA 3.760 3.760 4.118 -0.358 RESID 23 (A): C 178.540 178.540 179.079 -0.539 RESID 23 (A): CA 55.190 55.190 55.280 -0.090 RESID 23 (A): CB 17.870 17.870 18.253 -0.383 RESID 23 (A): H 8.560 8.560 8.472 0.088 RESID 24 (K): N 116.780 116.780 119.145 -2.365 RESID 24 (K): HA 3.840 3.840 3.946 -0.106 RESID 24 (K): C 178.720 178.720 178.782 -0.062 RESID 24 (K): CA 59.940 59.940 59.881 0.059 RESID 24 (K): CB 32.250 32.250 32.335 -0.085 RESID 24 (K): H 7.750 7.750 8.101 -0.351 RESID 25 (K): N 118.950 118.950 118.539 0.411 RESID 25 (K): HA 4.040 4.040 4.065 -0.025 RESID 25 (K): C 178.720 178.720 179.245 -0.525 RESID 25 (K): CA 59.000 59.000 59.599 -0.599 RESID 25 (K): CB 32.120 32.120 32.429 -0.309 RESID 25 (K): H 7.580 7.580 7.812 -0.232 RESID 26 (I): N 118.310 118.310 120.616 -2.306 RESID 26 (I): HA 3.470 3.470 3.689 -0.219 RESID 26 (I): CA 65.060 65.060 65.297 -0.237 RESID 26 (I): CB 36.720 36.720 37.781 -1.061 RESID 26 (I): H 7.610 7.610 7.929 -0.319 RESID 27 (V): N 118.900 118.900 121.058 -2.158 RESID 27 (V): HA 3.390 3.390 3.468 -0.078 RESID 27 (V): C 177.550 177.550 178.217 -0.667 RESID 27 (V): CA 67.630 67.630 67.416 0.214 RESID 27 (V): CB 31.420 31.420 31.090 0.330 RESID 27 (V): H 7.950 7.950 8.658 -0.708 RESID 28 (E): N 118.800 118.800 119.899 -1.099 RESID 28 (E): HA 3.980 3.980 3.999 -0.019 RESID 28 (E): C 180.130 180.130 179.451 0.679 RESID 28 (E): CA 59.740 59.740 59.751 -0.011 RESID 28 (E): CB 29.380 29.380 29.618 -0.238 RESID 28 (E): H 8.180 8.180 8.397 -0.217 RESID 29 (V): N 120.730 120.730 119.458 1.272 RESID 29 (V): HA 3.710 3.710 3.799 -0.089 RESID 29 (V): C 179.240 179.240 178.319 0.921 RESID 29 (V): CA 66.290 66.290 64.959 1.331 RESID 29 (V): CB 31.420 31.420 30.831 0.589 RESID 29 (V): H 8.120 8.120 8.167 -0.047 RESID 30 (A): N 123.770 123.770 122.800 0.970 RESID 30 (A): HA 3.880 3.880 4.048 -0.168 RESID 30 (A): C 179.630 179.630 180.013 -0.383 RESID 30 (A): CA 55.560 55.560 54.970 0.590 RESID 30 (A): CB 18.000 18.000 18.418 -0.417 RESID 30 (A): H 8.310 8.310 8.603 -0.293 RESID 31 (K): N 118.260 118.260 118.384 -0.124 RESID 31 (K): HA 4.200 4.200 3.997 0.203 RESID 31 (K): C 180.710 180.710 177.960 2.750 RESID 31 (K): CA 59.910 59.910 58.851 1.059 RESID 31 (K): CB 32.270 32.270 32.383 -0.113 RESID 31 (K): H 8.710 8.710 8.389 0.321 RESID 32 (S): N 115.760 115.760 111.942 3.818 RESID 32 (S): HA 4.380 4.380 4.317 0.063 RESID 32 (S): C 175.120 175.120 175.250 -0.130 RESID 32 (S): CA 61.300 61.300 60.158 1.141 RESID 32 (S): CB 63.220 63.220 63.263 -0.043 RESID 32 (S): H 8.310 8.310 7.720 0.590 RESID 33 (T): N 108.990 108.990 117.785 -8.795 RESID 33 (T): HA 4.490 4.490 4.396 0.093 RESID 33 (T): C 173.390 173.390 174.366 -0.976 RESID 33 (T): CA 60.910 60.910 63.074 -2.164 RESID 33 (T): CB 68.860 68.860 69.657 -0.797 RESID 33 (T): H 7.330 7.330 7.516 -0.186 RESID 34 (N): N 115.250 115.250 119.747 -4.497 RESID 34 (N): HA 4.450 4.450 4.413 0.036 RESID 34 (N): C 174.490 174.490 175.991 -1.501 RESID 34 (N): CA 54.800 54.800 55.031 -0.231 RESID 34 (N): CB 37.160 37.160 38.343 -1.183 RESID 34 (N): H 7.910 7.910 8.663 -0.753 RESID 35 (S): N 113.160 113.160 114.545 -1.385 RESID 35 (S): HA 4.830 4.830 4.789 0.041 RESID 35 (S): C 173.250 173.250 173.910 -0.660 RESID 35 (S): CA 58.550 58.550 58.750 -0.200 RESID 35 (S): CB 64.910 64.910 64.345 0.565 RESID 35 (S): H 7.800 7.800 7.898 -0.098 RESID 36 (K): N 123.770 123.770 120.643 3.127 RESID 36 (K): HA 4.420 4.420 4.655 -0.235 RESID 36 (K): C 175.270 175.270 175.233 0.037 RESID 36 (K): CA 56.290 56.290 55.245 1.045 RESID 36 (K): CB 33.390 33.390 35.545 -2.155 RESID 36 (K): H 8.390 8.390 8.013 0.377 RESID 37 (V): N 119.710 119.710 121.799 -2.089 RESID 37 (V): HA 5.010 5.010 4.727 0.283 RESID 37 (V): C 175.120 175.120 174.683 0.437 RESID 37 (V): CA 59.800 59.800 59.464 0.336 RESID 37 (V): CB 35.260 35.260 34.140 1.120 RESID 37 (V): H 8.130 8.130 8.414 -0.284 RESID 38 (S): N 121.650 121.650 121.965 -0.315 RESID 38 (S): HA 4.810 4.810 4.946 -0.136 RESID 38 (S): C 173.290 173.290 173.175 0.115 RESID 38 (S): CA 56.930 56.930 56.803 0.127 RESID 38 (S): CB 64.420 64.420 66.087 -1.667 RESID 38 (S): H 9.060 9.060 9.141 -0.081 RESID 39 (G): N 112.740 112.740 110.771 1.969 RESID 39 (G): CA 43.180 43.180 44.648 -1.468 RESID 39 (G): H 8.430 8.430 8.150 0.280 RESID 40 (P): HA 4.760 4.760 4.543 0.217 RESID 40 (P): C 175.760 175.760 175.720 0.040 RESID 40 (P): CA 61.350 61.350 63.167 -1.817 RESID 40 (P): CB 34.780 34.780 32.729 2.051 RESID 41 (I): N 125.440 125.440 124.303 1.137 RESID 41 (I): HA 4.750 4.750 4.420 0.330 RESID 41 (I): CA 57.700 57.700 58.823 -1.123 RESID 41 (I): CB 40.570 40.570 39.059 1.511 RESID 41 (I): H 9.560 9.560 9.045 0.515 RESID 42 (P): HA 4.820 4.820 4.500 0.320 RESID 42 (P): C 175.600 175.600 175.937 -0.337 RESID 42 (P): CA 62.720 62.720 62.878 -0.158 RESID 42 (P): CB 31.740 31.740 31.719 0.021 RESID 43 (L): N 123.010 123.010 126.707 -3.697 RESID 43 (L): HA 4.830 4.830 4.812 0.018 RESID 43 (L): CA 51.960 51.960 51.930 0.030 RESID 43 (L): CB 42.460 42.460 42.094 0.366 RESID 43 (L): H 7.230 7.230 8.077 -0.847 RESID 44 (P): HA 4.370 4.370 4.509 -0.139 RESID 44 (P): C 176.620 176.620 175.736 0.884 RESID 44 (P): CA 63.660 63.660 62.697 0.963 RESID 44 (P): CB 31.780 31.780 32.014 -0.234 RESID 45 (T): N 121.280 121.280 117.332 3.948 RESID 45 (T): HA 4.380 4.380 4.756 -0.376 RESID 45 (T): CA 63.240 63.240 62.563 0.677 RESID 45 (T): CB 69.520 69.520 70.039 -0.519 RESID 45 (T): H 8.360 8.360 8.164 0.196 RESID 46 (E): C 176.830 176.830 175.802 1.028 RESID 46 (E): CB 24.950 24.950 33.143 -8.193 RESID 47 (S): N 121.430 121.430 118.239 3.191 RESID 47 (S): HA 4.910 4.910 4.072 0.838 RESID 47 (S): CA 55.810 55.810 58.979 -3.169 RESID 47 (S): CB 64.100 64.100 62.678 1.422 RESID 47 (S): H 7.820 7.820 9.048 -1.228 RESID 48 (R): HA 3.650 3.650 3.888 -0.238 RESID 48 (R): C 173.650 173.650 174.688 -1.038 RESID 48 (R): CA 58.000 58.000 56.934 1.066 RESID 48 (R): CB 28.170 28.170 28.341 -0.171 RESID 49 (V): N 119.480 119.480 117.497 1.983 RESID 49 (V): HA 3.530 3.530 4.151 -0.621 RESID 49 (V): C 174.680 174.680 174.806 -0.126 RESID 49 (V): CA 62.880 62.880 60.697 2.183 RESID 49 (V): CB 32.030 32.030 34.643 -2.613 RESID 49 (V): H 7.700 7.700 7.747 -0.047 RESID 50 (H): N 128.530 128.530 125.507 3.023 RESID 50 (H): HA 4.720 4.720 4.903 -0.183 RESID 50 (H): C 175.470 175.470 174.083 1.387 RESID 50 (H): CA 55.380 55.380 54.833 0.547 RESID 50 (H): CB 32.950 32.950 32.005 0.945 RESID 50 (H): H 8.350 8.350 8.237 0.113 RESID 51 (K): N 117.460 117.460 120.236 -2.776 RESID 51 (K): HA 5.770 5.770 5.592 0.178 RESID 51 (K): C 177.900 177.900 175.555 2.345 RESID 51 (K): CA 55.210 55.210 54.987 0.223 RESID 51 (K): CB 39.360 39.360 36.606 2.754 RESID 51 (K): H 8.940 8.940 8.727 0.213 RESID 52 (R): N 120.830 120.830 120.283 0.547 RESID 52 (R): HA 5.240 5.240 5.171 0.069 RESID 52 (R): C 173.860 173.860 174.336 -0.476 RESID 52 (R): CA 53.070 53.070 54.774 -1.704 RESID 52 (R): CB 34.830 34.830 34.722 0.108 RESID 52 (R): H 8.990 8.990 8.977 0.013 RESID 53 (L): N 122.250 122.250 123.905 -1.655 RESID 53 (L): HA 5.440 5.440 5.353 0.087 RESID 53 (L): C 176.140 176.140 174.630 1.510 RESID 53 (L): CA 53.800 53.800 53.083 0.717 RESID 53 (L): CB 46.410 46.410 46.202 0.208 RESID 53 (L): H 8.880 8.880 9.059 -0.179 RESID 54 (I): N 124.790 124.790 126.057 -1.267 RESID 54 (I): HA 4.420 4.420 4.745 -0.325 RESID 54 (I): C 173.160 173.160 174.588 -1.428 RESID 54 (I): CA 61.420 61.420 60.053 1.367 RESID 54 (I): CB 43.480 43.480 40.250 3.230 RESID 54 (I): H 9.280 9.280 9.097 0.183 RESID 55 (D): N 126.260 126.260 128.466 -2.206 RESID 55 (D): HA 5.800 5.800 5.100 0.700 RESID 55 (D): C 175.300 175.300 175.201 0.099 RESID 55 (D): CA 53.120 53.120 53.355 -0.235 RESID 55 (D): CB 43.530 43.530 42.750 0.780 RESID 55 (D): H 8.560 8.560 8.459 0.101 RESID 56 (I): N 122.260 122.260 121.664 0.596 RESID 56 (I): HA 4.620 4.620 4.615 0.005 RESID 56 (I): C 174.610 174.610 175.377 -0.767 RESID 56 (I): CA 60.160 60.160 60.352 -0.192 RESID 56 (I): CB 38.520 38.520 40.325 -1.804 RESID 56 (I): H 9.100 9.100 8.757 0.343 RESID 57 (I): N 128.860 128.860 128.017 0.843 RESID 57 (I): HA 4.200 4.200 4.315 -0.115 RESID 57 (I): C 174.350 174.350 175.072 -0.722 RESID 57 (I): CA 60.810 60.810 60.302 0.508 RESID 57 (I): CB 39.300 39.300 40.414 -1.114 RESID 57 (I): H 8.480 8.480 8.987 -0.507 RESID 58 (D): N 122.140 122.140 122.694 -0.554 RESID 58 (D): HA 4.450 4.450 4.370 0.080 RESID 58 (D): CA 55.110 55.110 54.120 0.990 RESID 58 (D): CB 39.500 39.500 40.559 -1.059 RESID 58 (D): H 8.760 8.760 8.362 0.398 RESID 59 (P): HA 4.430 4.430 4.432 -0.002 RESID 59 (P): C 176.690 176.690 175.901 0.789 RESID 59 (P): CA 62.260 62.260 63.134 -0.874 RESID 59 (P): CB 31.590 31.590 32.815 -1.224 RESID 60 (S): N 117.890 117.890 114.685 3.205 RESID 60 (S): HA 4.920 4.920 4.910 0.010 RESID 60 (S): CA 56.020 56.020 55.279 0.742 RESID 60 (S): CB 64.140 64.140 65.433 -1.293 RESID 60 (S): H 8.050 8.050 7.798 0.252 RESID 61 (P): HA 4.240 4.240 4.468 -0.228 RESID 61 (P): CA 66.000 66.000 64.865 1.135 RESID 61 (P): CB 32.100 32.100 32.070 0.030 RESID 62 (K): HA 4.150 4.150 4.123 0.027 RESID 62 (K): C 179.040 179.040 178.866 0.174 RESID 62 (K): CA 58.690 58.690 59.355 -0.665 RESID 62 (K): CB 32.330 32.330 31.873 0.457 RESID 63 (T): N 118.760 118.760 115.819 2.941 RESID 63 (T): HA 3.880 3.880 4.117 -0.237 RESID 63 (T): C 175.480 175.480 176.281 -0.801 RESID 63 (T): CA 66.680 66.680 66.443 0.237 RESID 63 (T): CB 68.380 68.380 68.569 -0.189 RESID 63 (T): H 7.940 7.940 7.457 0.483 RESID 64 (I): N 119.800 119.800 121.809 -2.009 RESID 64 (I): HA 3.460 3.460 3.677 -0.217 RESID 64 (I): C 176.830 176.830 177.490 -0.660 RESID 64 (I): CA 65.180 65.180 65.174 0.006 RESID 64 (I): CB 36.720 36.720 37.551 -0.831 RESID 64 (I): H 7.620 7.620 7.304 0.316 RESID 65 (D): N 118.090 118.090 119.916 -1.826 RESID 65 (D): HA 4.220 4.220 4.276 -0.056 RESID 65 (D): C 177.620 177.620 178.036 -0.416 RESID 65 (D): CA 57.910 57.910 57.176 0.734 RESID 65 (D): CB 42.150 42.150 40.642 1.508 RESID 65 (D): H 7.790 7.790 7.784 0.006 RESID 66 (A): N 118.370 118.370 121.825 -3.455 RESID 66 (A): HA 3.950 3.950 4.115 -0.165 RESID 66 (A): C 181.140 181.140 179.691 1.449 RESID 66 (A): CA 54.970 54.970 54.870 0.100 RESID 66 (A): CB 18.670 18.670 18.479 0.191 RESID 66 (A): H 7.620 7.620 7.460 0.160 RESID 67 (L): N 118.030 118.030 119.907 -1.877 RESID 67 (L): HA 3.950 3.950 3.979 -0.029 RESID 67 (L): C 178.210 178.210 178.335 -0.125 RESID 67 (L): CA 57.420 57.420 57.888 -0.468 RESID 67 (L): CB 42.100 42.100 41.995 0.105 RESID 67 (L): H 8.180 8.180 7.701 0.479 RESID 68 (M): N 114.280 114.280 115.976 -1.696 RESID 68 (M): HA 4.260 4.260 4.139 0.121 RESID 68 (M): C 177.050 177.050 178.511 -1.461 RESID 68 (M): CA 56.990 56.990 58.199 -1.209 RESID 68 (M): CB 32.390 32.390 32.624 -0.234 RESID 68 (M): H 7.770 7.770 7.835 -0.065 RESID 69 (R): N 115.480 115.480 117.415 -1.935 RESID 69 (R): HA 4.410 4.410 4.234 0.176 RESID 69 (R): C 176.480 176.480 177.137 -0.657 RESID 69 (R): CA 55.560 55.560 57.949 -2.389 RESID 69 (R): CB 30.970 30.970 30.989 -0.019 RESID 69 (R): H 7.180 7.180 7.466 -0.286 RESID 70 (I): N 119.930 119.930 119.624 0.306 RESID 70 (I): HA 3.930 3.930 4.131 -0.201 RESID 70 (I): CA 62.270 62.270 60.552 1.718 RESID 70 (I): CB 39.050 39.050 39.061 -0.011 RESID 70 (I): H 7.070 7.070 7.633 -0.563 RESID 71 (N): HA 4.860 4.860 4.876 -0.016 RESID 71 (N): C 174.190 174.190 175.245 -1.055 RESID 71 (N): CA 52.330 52.330 51.877 0.453 RESID 71 (N): CB 39.180 39.180 39.928 -0.748 RESID 72 (L): N 125.700 125.700 123.386 2.314 RESID 72 (L): HA 4.610 4.610 4.530 0.080 RESID 72 (L): CA 52.410 52.410 53.619 -1.209 RESID 72 (L): CB 41.670 41.670 40.983 0.687 RESID 72 (L): H 8.440 8.440 8.266 0.174 RESID 73 (P): HA 4.420 4.420 4.433 -0.013 RESID 73 (P): C 176.110 176.110 176.331 -0.221 RESID 73 (P): CA 62.240 62.240 62.453 -0.213 RESID 73 (P): CB 32.450 32.450 32.380 0.070 RESID 74 (A): N 123.290 123.290 124.131 -0.841 RESID 74 (A): HA 4.170 4.170 4.200 -0.030 RESID 74 (A): C 178.430 178.430 178.532 -0.102 RESID 74 (A): CA 53.550 53.550 53.171 0.379 RESID 74 (A): CB 18.300 18.300 19.077 -0.777 RESID 74 (A): H 8.160 8.160 8.247 -0.087 RESID 75 (G): N 106.750 106.750 109.182 -2.432 RESID 75 (G): C 174.140 174.140 173.429 0.711 RESID 75 (G): CA 45.020 45.020 44.965 0.055 RESID 75 (G): H 8.420 8.420 8.720 -0.300 RESID 76 (V): N 120.550 120.550 118.455 2.095 RESID 76 (V): HA 4.660 4.660 4.612 0.048 RESID 76 (V): C 174.120 174.120 174.311 -0.191 RESID 76 (V): CA 61.070 61.070 60.405 0.665 RESID 76 (V): CB 32.960 32.960 34.429 -1.469 RESID 76 (V): H 7.460 7.460 7.469 -0.009 RESID 77 (D): N 128.070 128.070 125.316 2.754 RESID 77 (D): HA 4.970 4.970 5.085 -0.115 RESID 77 (D): C 175.020 175.020 174.979 0.041 RESID 77 (D): CA 53.550 53.550 52.797 0.752 RESID 77 (D): CB 43.840 43.840 43.480 0.360 RESID 77 (D): H 8.950 8.950 8.764 0.186 RESID 78 (V): N 122.000 122.000 115.433 6.567 RESID 78 (V): HA 4.850 4.850 5.140 -0.290 RESID 78 (V): C 174.280 174.280 174.509 -0.229 RESID 78 (V): CA 60.720 60.720 59.247 1.473 RESID 78 (V): CB 34.600 34.600 35.210 -0.610 RESID 78 (V): H 8.460 8.460 8.243 0.217 RESID 79 (E): N 127.380 127.380 125.088 2.292 RESID 79 (E): CA 54.800 54.800 55.596 -0.796 RESID 79 (E): CB 33.610 33.610 31.132 2.478 RESID 79 (E): H 8.820 8.820 8.232 0.588 N HA C CA CB H RESID 4 (G): 2.115 ----- 0.110 0.008 ----- 0.062 RESID 5 (Q): 0.608 0.183 0.017 0.535 0.615 0.341 RESID 6 (K): -0.528 0.053 -0.350 0.636 -0.495 -0.181 RESID 7 (I): -2.326 0.194 -0.921 0.446 0.208 0.185 RESID 8 (R): 2.208 -0.029 -0.639 0.439 -1.116 0.005 RESID 9 (I): 4.424 0.416 0.042 0.046 -1.866 0.738 RESID 10 (K): 0.144 0.087 0.049 -0.245 0.138 0.400 RESID 11 (L): -2.945 0.324 0.053 -0.520 3.839 -0.206 RESID 12 (K): -4.033 0.394 -0.436 -0.334 0.934 -0.017 RESID 13 (A): -4.086 0.164 0.187 0.292 3.335 0.484 RESID 14 (Y): -2.280 0.510 -0.320 -0.841 -0.103 -0.195 RESID 15 (D): 0.777 -0.025 -0.888 -0.329 0.976 -0.604 RESID 16 (H): -0.424 -0.469 -0.620 0.912 -0.369 -0.944 RESID 17 (E): 1.921 0.302 0.837 0.873 0.325 0.126 RESID 18 (L): 1.845 -0.045 1.174 -0.416 0.781 0.145 RESID 19 (L): 2.275 -0.177 -1.168 -0.000 0.919 0.420 RESID 20 (D): -0.059 0.175 1.042 0.298 -0.480 0.115 RESID 21 (E): 1.092 0.029 0.384 -0.378 -0.176 0.213 RESID 22 (S): 0.349 -0.082 -1.750 1.046 -0.163 -0.107 RESID 23 (A): -0.955 -0.358 -0.539 -0.090 -0.383 0.088 RESID 24 (K): -2.365 -0.106 -0.062 0.059 -0.085 -0.351 RESID 25 (K): 0.411 -0.025 -0.525 -0.599 -0.309 -0.232 RESID 26 (I): -2.306 -0.219 ----- -0.237 -1.061 -0.319 RESID 27 (V): -2.158 -0.078 -0.667 0.214 0.330 -0.708 RESID 28 (E): -1.099 -0.019 0.679 -0.011 -0.238 -0.217 RESID 29 (V): 1.272 -0.089 0.921 1.331 0.589 -0.047 RESID 30 (A): 0.970 -0.168 -0.383 0.590 -0.417 -0.293 RESID 31 (K): -0.124 0.203 2.750 1.059 -0.113 0.321 RESID 32 (S): 3.818 0.063 -0.130 1.141 -0.043 0.590 RESID 33 (T): -8.795 0.093 -0.976 -2.164 -0.797 -0.186 RESID 34 (N): -4.497 0.036 -1.501 -0.231 -1.183 -0.753 RESID 35 (S): -1.385 0.041 -0.660 -0.200 0.565 -0.098 RESID 36 (K): 3.127 -0.235 0.037 1.045 -2.155 0.377 RESID 37 (V): -2.089 0.283 0.437 0.336 1.120 -0.284 RESID 38 (S): -0.315 -0.136 0.115 0.127 -1.667 -0.081 RESID 39 (G): 1.969 ----- ----- -1.468 ----- 0.280 RESID 40 (P): ----- 0.217 0.040 -1.817 2.051 ----- RESID 41 (I): 1.137 0.330 ----- -1.123 1.511 0.515 RESID 42 (P): ----- 0.320 -0.337 -0.158 0.021 ----- RESID 43 (L): -3.697 0.018 ----- 0.030 0.366 -0.847 RESID 44 (P): ----- -0.139 0.884 0.963 -0.234 ----- RESID 45 (T): 3.948 -0.376 ----- 0.677 -0.519 0.196 RESID 46 (E): ----- ----- 1.028 ----- -8.193 ----- RESID 47 (S): 3.191 0.838 ----- -3.169 1.422 -1.228 RESID 48 (R): ----- -0.238 -1.038 1.066 -0.171 ----- RESID 49 (V): 1.983 -0.621 -0.126 2.183 -2.613 -0.047 RESID 50 (H): 3.023 -0.183 1.387 0.547 0.945 0.113 RESID 51 (K): -2.776 0.178 2.345 0.223 2.754 0.213 RESID 52 (R): 0.547 0.069 -0.476 -1.704 0.108 0.013 RESID 53 (L): -1.655 0.087 1.510 0.717 0.208 -0.179 RESID 54 (I): -1.267 -0.325 -1.428 1.367 3.230 0.183 RESID 55 (D): -2.206 0.700 0.099 -0.235 0.780 0.101 RESID 56 (I): 0.596 0.005 -0.767 -0.192 -1.804 0.343 RESID 57 (I): 0.843 -0.115 -0.722 0.508 -1.114 -0.507 RESID 58 (D): -0.554 0.080 ----- 0.990 -1.059 0.398 RESID 59 (P): ----- -0.002 0.789 -0.874 -1.224 ----- RESID 60 (S): 3.205 0.010 ----- 0.742 -1.293 0.252 RESID 61 (P): ----- -0.228 ----- 1.135 0.030 ----- RESID 62 (K): ----- 0.027 0.174 -0.665 0.457 ----- RESID 63 (T): 2.941 -0.237 -0.801 0.237 -0.189 0.483 RESID 64 (I): -2.009 -0.217 -0.660 0.006 -0.831 0.316 RESID 65 (D): -1.826 -0.056 -0.416 0.734 1.508 0.006 RESID 66 (A): -3.455 -0.165 1.449 0.100 0.191 0.160 RESID 67 (L): -1.877 -0.029 -0.125 -0.468 0.105 0.479 RESID 68 (M): -1.696 0.121 -1.461 -1.209 -0.234 -0.065 RESID 69 (R): -1.935 0.176 -0.657 -2.389 -0.019 -0.286 RESID 70 (I): 0.306 -0.201 ----- 1.718 -0.011 -0.563 RESID 71 (N): ----- -0.016 -1.055 0.453 -0.748 ----- RESID 72 (L): 2.314 0.080 ----- -1.209 0.687 0.174 RESID 73 (P): ----- -0.013 -0.221 -0.213 0.070 ----- RESID 74 (A): -0.841 -0.030 -0.102 0.379 -0.777 -0.087 RESID 75 (G): -2.432 ----- 0.711 0.055 ----- -0.300 RESID 76 (V): 2.095 0.048 -0.191 0.665 -1.469 -0.009 RESID 77 (D): 2.754 -0.115 0.041 0.752 0.360 0.186 RESID 78 (V): 6.567 -0.290 -0.229 1.473 -0.610 0.217 RESID 79 (E): 2.292 ----- ----- -0.796 2.478 0.588 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 66 Average Difference: 0.060 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 79 Average Difference: -0.042 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 65 Average Difference: 0.085 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 76 Average Difference: -0.073 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 73 Average Difference: 0.033 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 66 Average Difference: 0.002 +/- 0.389 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 174.711 -0.311 RESID 3 (G): CA 45.570 45.570 44.836 0.734 RESID 4 (G): N 109.110 109.110 108.477 0.633 RESID 4 (G): C 174.070 174.070 174.143 -0.073 RESID 4 (G): CA 45.410 45.410 44.913 0.497 RESID 4 (G): H 8.380 8.380 8.680 -0.300 RESID 5 (Q): N 119.810 119.810 120.893 -1.083 RESID 5 (Q): HA 4.470 4.470 4.514 -0.044 RESID 5 (Q): C 174.980 174.980 174.258 0.722 RESID 5 (Q): CA 56.300 56.300 54.796 1.504 RESID 5 (Q): CB 30.080 30.080 29.915 0.165 RESID 5 (Q): H 8.280 8.280 8.079 0.201 RESID 6 (K): N 120.240 120.240 122.799 -2.559 RESID 6 (K): HA 5.080 5.080 4.998 0.082 RESID 6 (K): C 175.110 175.110 175.155 -0.045 RESID 6 (K): CA 55.330 55.330 54.637 0.693 RESID 6 (K): CB 35.450 35.450 35.367 0.083 RESID 6 (K): H 8.080 8.080 8.328 -0.248 RESID 7 (I): N 120.690 120.690 123.067 -2.377 RESID 7 (I): HA 4.540 4.540 4.382 0.158 RESID 7 (I): C 173.880 173.880 174.994 -1.114 RESID 7 (I): CA 60.520 60.520 60.118 0.402 RESID 7 (I): CB 40.830 40.830 41.118 -0.288 RESID 7 (I): H 8.770 8.770 8.360 0.410 RESID 8 (R): N 127.060 127.060 124.681 2.379 RESID 8 (R): HA 5.330 5.330 5.382 -0.052 RESID 8 (R): C 174.690 174.690 175.415 -0.725 RESID 8 (R): CA 55.070 55.070 54.641 0.429 RESID 8 (R): CB 32.370 32.370 33.335 -0.965 RESID 8 (R): H 8.480 8.480 8.482 -0.002 RESID 9 (I): N 127.670 127.670 123.569 4.101 RESID 9 (I): HA 4.800 4.800 4.355 0.445 RESID 9 (I): C 174.380 174.380 174.298 0.082 RESID 9 (I): CA 60.240 60.240 60.385 -0.145 RESID 9 (I): CB 39.860 39.860 41.064 -1.204 RESID 9 (I): H 9.540 9.540 8.855 0.685 RESID 10 (K): N 127.240 127.240 127.981 -0.741 RESID 10 (K): HA 5.220 5.220 4.870 0.350 RESID 10 (K): C 175.130 175.130 175.027 0.103 RESID 10 (K): CA 54.760 54.760 55.430 -0.670 RESID 10 (K): CB 34.940 34.940 33.976 0.964 RESID 10 (K): H 9.050 9.050 8.671 0.380 RESID 11 (L): N 124.480 124.480 127.430 -2.950 RESID 11 (L): HA 5.450 5.450 4.851 0.599 RESID 11 (L): C 176.000 176.000 175.779 0.221 RESID 11 (L): CA 53.320 53.320 53.727 -0.408 RESID 11 (L): CB 46.960 46.960 43.564 3.396 RESID 11 (L): H 8.790 8.790 9.254 -0.464 RESID 12 (K): N 119.690 119.690 122.479 -2.789 RESID 12 (K): HA 5.570 5.570 5.468 0.102 RESID 12 (K): C 174.610 174.610 174.771 -0.161 RESID 12 (K): CA 54.600 54.600 54.722 -0.122 RESID 12 (K): CB 36.480 36.480 36.331 0.149 RESID 12 (K): H 8.550 8.550 8.434 0.116 RESID 13 (A): N 120.780 120.780 125.596 -4.816 RESID 13 (A): HA 4.720 4.720 4.689 0.031 RESID 13 (A): C 176.120 176.120 176.385 -0.265 RESID 13 (A): CA 52.230 52.230 51.727 0.503 RESID 13 (A): CB 24.780 24.780 21.905 2.875 RESID 13 (A): H 8.740 8.740 8.080 0.660 RESID 14 (Y): N 117.810 117.810 121.282 -3.472 RESID 14 (Y): HA 4.920 4.920 4.511 0.409 RESID 14 (Y): C 175.960 175.960 176.245 -0.285 RESID 14 (Y): CA 59.790 59.790 60.997 -1.207 RESID 14 (Y): CB 38.840 38.840 38.845 -0.005 RESID 14 (Y): H 8.670 8.670 8.876 -0.206 RESID 15 (D): N 118.650 118.650 116.389 2.261 RESID 15 (D): HA 4.890 4.890 4.930 -0.040 RESID 15 (D): C 175.980 175.980 177.312 -1.332 RESID 15 (D): CA 52.830 52.830 53.079 -0.249 RESID 15 (D): CB 42.420 42.420 41.619 0.801 RESID 15 (D): H 7.390 7.390 7.795 -0.405 RESID 16 (H): N 124.080 124.080 125.818 -1.738 RESID 16 (H): HA 3.830 3.830 4.187 -0.357 RESID 16 (H): C 176.000 176.000 176.644 -0.644 RESID 16 (H): CA 59.190 59.190 59.244 -0.054 RESID 16 (H): CB 29.030 29.030 28.781 0.249 RESID 16 (H): H 8.190 8.190 8.789 -0.599 RESID 17 (E): N 121.830 121.830 121.240 0.590 RESID 17 (E): HA 4.040 4.040 3.773 0.267 RESID 17 (E): C 179.540 179.540 178.895 0.645 RESID 17 (E): CA 59.520 59.520 59.006 0.514 RESID 17 (E): CB 29.020 29.020 28.778 0.242 RESID 17 (E): H 7.740 7.740 6.919 0.821 RESID 18 (L): N 121.120 121.120 118.815 2.305 RESID 18 (L): HA 4.030 4.030 4.041 -0.011 RESID 18 (L): C 180.600 180.600 179.190 1.410 RESID 18 (L): CA 57.050 57.050 57.902 -0.852 RESID 18 (L): CB 42.390 42.390 41.233 1.157 RESID 18 (L): H 7.510 7.510 7.931 -0.421 RESID 19 (L): N 121.190 121.190 120.367 0.823 RESID 19 (L): HA 3.750 3.750 4.011 -0.261 RESID 19 (L): C 177.580 177.580 178.609 -1.029 RESID 19 (L): CA 57.950 57.950 57.657 0.293 RESID 19 (L): CB 42.100 42.100 41.368 0.732 RESID 19 (L): H 7.780 7.780 7.721 0.059 RESID 20 (D): N 119.750 119.750 120.085 -0.335 RESID 20 (D): HA 4.490 4.490 4.352 0.138 RESID 20 (D): C 179.450 179.450 179.039 0.411 RESID 20 (D): CA 58.070 58.070 57.681 0.389 RESID 20 (D): CB 40.130 40.130 40.300 -0.170 RESID 20 (D): H 8.150 8.150 8.593 -0.443 RESID 21 (E): N 120.710 120.710 120.404 0.306 RESID 21 (E): HA 4.080 4.080 4.062 0.018 RESID 21 (E): C 179.370 179.370 179.127 0.243 RESID 21 (E): CA 59.210 59.210 59.294 -0.084 RESID 21 (E): CB 29.650 29.650 29.654 -0.004 RESID 21 (E): H 8.050 8.050 7.987 0.063 RESID 22 (S): N 116.150 116.150 116.737 -0.587 RESID 22 (S): HA 4.090 4.090 4.145 -0.055 RESID 22 (S): C 175.000 175.000 176.490 -1.490 RESID 22 (S): CA 62.900 62.900 61.679 1.221 RESID 22 (S): CB 62.900 62.900 62.981 -0.081 RESID 22 (S): H 7.950 7.950 7.922 0.028 RESID 23 (A): N 123.240 123.240 123.642 -0.402 RESID 23 (A): HA 3.760 3.760 4.146 -0.386 RESID 23 (A): C 178.540 178.540 178.994 -0.454 RESID 23 (A): CA 55.190 55.190 54.983 0.207 RESID 23 (A): CB 17.870 17.870 18.299 -0.429 RESID 23 (A): H 8.560 8.560 7.826 0.734 RESID 24 (K): N 116.780 116.780 118.988 -2.208 RESID 24 (K): HA 3.840 3.840 3.998 -0.158 RESID 24 (K): C 178.720 178.720 178.781 -0.061 RESID 24 (K): CA 59.940 59.940 59.646 0.294 RESID 24 (K): CB 32.250 32.250 32.357 -0.107 RESID 24 (K): H 7.750 7.750 7.774 -0.024 RESID 25 (K): N 118.950 118.950 119.033 -0.083 RESID 25 (K): HA 4.040 4.040 4.076 -0.036 RESID 25 (K): C 178.720 178.720 179.175 -0.455 RESID 25 (K): CA 59.000 59.000 59.554 -0.554 RESID 25 (K): CB 32.120 32.120 32.432 -0.312 RESID 25 (K): H 7.580 7.580 8.011 -0.431 RESID 26 (I): N 118.310 118.310 119.859 -1.549 RESID 26 (I): HA 3.470 3.470 3.880 -0.410 RESID 26 (I): CA 65.060 65.060 63.268 1.792 RESID 26 (I): CB 36.720 36.720 36.584 0.137 RESID 26 (I): H 7.610 7.610 7.784 -0.174 RESID 27 (V): N 118.900 118.900 121.055 -2.155 RESID 27 (V): HA 3.390 3.390 3.582 -0.192 RESID 27 (V): C 177.550 177.550 178.219 -0.669 RESID 27 (V): CA 67.630 67.630 66.481 1.149 RESID 27 (V): CB 31.420 31.420 30.707 0.713 RESID 27 (V): H 7.950 7.950 8.525 -0.575 RESID 28 (E): N 118.800 118.800 119.867 -1.067 RESID 28 (E): HA 3.980 3.980 4.043 -0.063 RESID 28 (E): C 180.130 180.130 179.632 0.498 RESID 28 (E): CA 59.740 59.740 59.710 0.030 RESID 28 (E): CB 29.380 29.380 29.529 -0.149 RESID 28 (E): H 8.180 8.180 8.085 0.095 RESID 29 (V): N 120.730 120.730 119.640 1.090 RESID 29 (V): HA 3.710 3.710 3.751 -0.041 RESID 29 (V): C 179.240 179.240 178.097 1.143 RESID 29 (V): CA 66.290 66.290 66.208 0.082 RESID 29 (V): CB 31.420 31.420 31.411 0.009 RESID 29 (V): H 8.120 8.120 7.652 0.468 RESID 30 (A): N 123.770 123.770 122.689 1.081 RESID 30 (A): HA 3.880 3.880 4.075 -0.195 RESID 30 (A): C 179.630 179.630 179.931 -0.301 RESID 30 (A): CA 55.560 55.560 54.953 0.607 RESID 30 (A): CB 18.000 18.000 18.517 -0.517 RESID 30 (A): H 8.310 8.310 8.445 -0.135 RESID 31 (K): N 118.260 118.260 118.362 -0.102 RESID 31 (K): HA 4.200 4.200 4.017 0.183 RESID 31 (K): C 180.710 180.710 177.875 2.835 RESID 31 (K): CA 59.910 59.910 58.788 1.122 RESID 31 (K): CB 32.270 32.270 32.392 -0.122 RESID 31 (K): H 8.710 8.710 8.259 0.451 RESID 32 (S): N 115.760 115.760 111.633 4.127 RESID 32 (S): HA 4.380 4.380 4.294 0.086 RESID 32 (S): C 175.120 175.120 175.131 -0.011 RESID 32 (S): CA 61.300 61.300 60.235 1.065 RESID 32 (S): CB 63.220 63.220 63.558 -0.338 RESID 32 (S): H 8.310 8.310 7.911 0.399 RESID 33 (T): N 108.990 108.990 114.221 -5.231 RESID 33 (T): HA 4.490 4.490 4.440 0.050 RESID 33 (T): C 173.390 173.390 174.256 -0.866 RESID 33 (T): CA 60.910 60.910 61.598 -0.688 RESID 33 (T): CB 68.860 68.860 70.000 -1.140 RESID 33 (T): H 7.330 7.330 7.427 -0.097 RESID 34 (N): N 115.250 115.250 119.029 -3.779 RESID 34 (N): HA 4.450 4.450 4.539 -0.089 RESID 34 (N): C 174.490 174.490 175.971 -1.481 RESID 34 (N): CA 54.800 54.800 55.116 -0.316 RESID 34 (N): CB 37.160 37.160 38.782 -1.622 RESID 34 (N): H 7.910 7.910 8.691 -0.781 RESID 35 (S): N 113.160 113.160 113.882 -0.722 RESID 35 (S): HA 4.830 4.830 4.493 0.337 RESID 35 (S): C 173.250 173.250 173.579 -0.329 RESID 35 (S): CA 58.550 58.550 58.887 -0.337 RESID 35 (S): CB 64.910 64.910 64.613 0.297 RESID 35 (S): H 7.800 7.800 7.552 0.248 RESID 36 (K): N 123.770 123.770 120.509 3.261 RESID 36 (K): HA 4.420 4.420 4.696 -0.276 RESID 36 (K): C 175.270 175.270 175.166 0.104 RESID 36 (K): CA 56.290 56.290 55.181 1.109 RESID 36 (K): CB 33.390 33.390 35.991 -2.601 RESID 36 (K): H 8.390 8.390 8.128 0.262 RESID 37 (V): N 119.710 119.710 121.897 -2.187 RESID 37 (V): HA 5.010 5.010 4.685 0.325 RESID 37 (V): C 175.120 175.120 174.854 0.266 RESID 37 (V): CA 59.800 59.800 59.951 -0.151 RESID 37 (V): CB 35.260 35.260 34.306 0.954 RESID 37 (V): H 8.130 8.130 8.416 -0.286 RESID 38 (S): N 121.650 121.650 122.784 -1.134 RESID 38 (S): HA 4.810 4.810 4.968 -0.158 RESID 38 (S): C 173.290 173.290 173.118 0.172 RESID 38 (S): CA 56.930 56.930 56.807 0.123 RESID 38 (S): CB 64.420 64.420 65.836 -1.416 RESID 38 (S): H 9.060 9.060 9.216 -0.156 RESID 39 (G): N 112.740 112.740 110.191 2.549 RESID 39 (G): CA 43.180 43.180 44.611 -1.431 RESID 39 (G): H 8.430 8.430 8.087 0.343 RESID 40 (P): HA 4.760 4.760 4.581 0.179 RESID 40 (P): C 175.760 175.760 175.946 -0.186 RESID 40 (P): CA 61.350 61.350 62.807 -1.457 RESID 40 (P): CB 34.780 34.780 32.542 2.237 RESID 41 (I): N 125.440 125.440 124.254 1.186 RESID 41 (I): HA 4.750 4.750 4.495 0.255 RESID 41 (I): CA 57.700 57.700 58.651 -0.951 RESID 41 (I): CB 40.570 40.570 38.426 2.144 RESID 41 (I): H 9.560 9.560 9.005 0.555 RESID 42 (P): HA 4.820 4.820 4.512 0.308 RESID 42 (P): C 175.600 175.600 175.808 -0.208 RESID 42 (P): CA 62.720 62.720 63.019 -0.299 RESID 42 (P): CB 31.740 31.740 32.186 -0.446 RESID 43 (L): N 123.010 123.010 124.593 -1.583 RESID 43 (L): HA 4.830 4.830 4.866 -0.036 RESID 43 (L): CA 51.960 51.960 51.512 0.448 RESID 43 (L): CB 42.460 42.460 43.906 -1.446 RESID 43 (L): H 7.230 7.230 8.075 -0.845 RESID 44 (P): HA 4.370 4.370 4.530 -0.160 RESID 44 (P): C 176.620 176.620 175.924 0.696 RESID 44 (P): CA 63.660 63.660 62.815 0.845 RESID 44 (P): CB 31.780 31.780 31.972 -0.192 RESID 45 (T): N 121.280 121.280 113.074 8.206 RESID 45 (T): HA 4.380 4.380 4.598 -0.218 RESID 45 (T): CA 63.240 63.240 60.191 3.049 RESID 45 (T): CB 69.520 69.520 70.901 -1.381 RESID 45 (T): H 8.360 8.360 8.034 0.326 RESID 46 (E): C 176.830 176.830 176.479 0.351 RESID 46 (E): CB 24.950 24.950 31.714 -6.764 RESID 47 (S): N 121.430 121.430 121.008 0.422 RESID 47 (S): HA 4.910 4.910 4.038 0.872 RESID 47 (S): CA 55.810 55.810 60.849 -5.039 RESID 47 (S): CB 64.100 64.100 62.909 1.191 RESID 47 (S): H 7.820 7.820 9.250 -1.430 RESID 48 (R): HA 3.650 3.650 4.549 -0.899 RESID 48 (R): C 173.650 173.650 174.540 -0.890 RESID 48 (R): CA 58.000 58.000 54.821 3.179 RESID 48 (R): CB 28.170 28.170 31.130 -2.960 RESID 49 (V): N 119.480 119.480 120.522 -1.042 RESID 49 (V): HA 3.530 3.530 4.137 -0.607 RESID 49 (V): C 174.680 174.680 174.277 0.403 RESID 49 (V): CA 62.880 62.880 61.328 1.552 RESID 49 (V): CB 32.030 32.030 34.749 -2.720 RESID 49 (V): H 7.700 7.700 8.464 -0.764 RESID 50 (H): N 128.530 128.530 126.007 2.523 RESID 50 (H): HA 4.720 4.720 4.834 -0.114 RESID 50 (H): C 175.470 175.470 174.314 1.156 RESID 50 (H): CA 55.380 55.380 55.859 -0.479 RESID 50 (H): CB 32.950 32.950 31.767 1.183 RESID 50 (H): H 8.350 8.350 8.650 -0.300 RESID 51 (K): N 117.460 117.460 121.678 -4.218 RESID 51 (K): HA 5.770 5.770 5.346 0.424 RESID 51 (K): C 177.900 177.900 175.273 2.627 RESID 51 (K): CA 55.210 55.210 55.361 -0.151 RESID 51 (K): CB 39.360 39.360 35.138 4.222 RESID 51 (K): H 8.940 8.940 8.775 0.165 RESID 52 (R): N 120.830 120.830 122.424 -1.594 RESID 52 (R): HA 5.240 5.240 5.125 0.115 RESID 52 (R): C 173.860 173.860 174.262 -0.402 RESID 52 (R): CA 53.070 53.070 54.706 -1.637 RESID 52 (R): CB 34.830 34.830 34.394 0.436 RESID 52 (R): H 8.990 8.990 9.078 -0.088 RESID 53 (L): N 122.250 122.250 122.751 -0.501 RESID 53 (L): HA 5.440 5.440 5.361 0.079 RESID 53 (L): C 176.140 176.140 175.328 0.812 RESID 53 (L): CA 53.800 53.800 53.396 0.404 RESID 53 (L): CB 46.410 46.410 45.766 0.644 RESID 53 (L): H 8.880 8.880 9.046 -0.166 RESID 54 (I): N 124.790 124.790 122.671 2.119 RESID 54 (I): HA 4.420 4.420 4.500 -0.080 RESID 54 (I): C 173.160 173.160 174.643 -1.483 RESID 54 (I): CA 61.420 61.420 60.280 1.140 RESID 54 (I): CB 43.480 43.480 40.828 2.652 RESID 54 (I): H 9.280 9.280 9.071 0.209 RESID 55 (D): N 126.260 126.260 128.156 -1.896 RESID 55 (D): HA 5.800 5.800 5.134 0.666 RESID 55 (D): C 175.300 175.300 175.147 0.153 RESID 55 (D): CA 53.120 53.120 53.180 -0.060 RESID 55 (D): CB 43.530 43.530 42.922 0.608 RESID 55 (D): H 8.560 8.560 8.494 0.066 RESID 56 (I): N 122.260 122.260 121.487 0.773 RESID 56 (I): HA 4.620 4.620 4.649 -0.029 RESID 56 (I): C 174.610 174.610 175.397 -0.787 RESID 56 (I): CA 60.160 60.160 60.301 -0.141 RESID 56 (I): CB 38.520 38.520 40.719 -2.199 RESID 56 (I): H 9.100 9.100 8.593 0.507 RESID 57 (I): N 128.860 128.860 127.428 1.432 RESID 57 (I): HA 4.200 4.200 4.382 -0.182 RESID 57 (I): C 174.350 174.350 175.228 -0.878 RESID 57 (I): CA 60.810 60.810 60.400 0.410 RESID 57 (I): CB 39.300 39.300 40.262 -0.962 RESID 57 (I): H 8.480 8.480 9.172 -0.692 RESID 58 (D): N 122.140 122.140 120.333 1.807 RESID 58 (D): HA 4.450 4.450 4.391 0.059 RESID 58 (D): CA 55.110 55.110 54.563 0.547 RESID 58 (D): CB 39.500 39.500 38.871 0.629 RESID 58 (D): H 8.760 8.760 8.388 0.372 RESID 59 (P): HA 4.430 4.430 4.302 0.128 RESID 59 (P): C 176.690 176.690 176.309 0.381 RESID 59 (P): CA 62.260 62.260 62.925 -0.665 RESID 59 (P): CB 31.590 31.590 32.511 -0.921 RESID 60 (S): N 117.890 117.890 117.218 0.672 RESID 60 (S): HA 4.920 4.920 4.873 0.047 RESID 60 (S): CA 56.020 56.020 55.416 0.604 RESID 60 (S): CB 64.140 64.140 64.109 0.031 RESID 60 (S): H 8.050 8.050 7.816 0.234 RESID 61 (P): HA 4.240 4.240 4.364 -0.124 RESID 61 (P): CA 66.000 66.000 64.878 1.122 RESID 61 (P): CB 32.100 32.100 31.817 0.283 RESID 62 (K): HA 4.150 4.150 4.127 0.023 RESID 62 (K): C 179.040 179.040 178.815 0.225 RESID 62 (K): CA 58.690 58.690 59.505 -0.815 RESID 62 (K): CB 32.330 32.330 31.988 0.342 RESID 63 (T): N 118.760 118.760 115.960 2.800 RESID 63 (T): HA 3.880 3.880 4.105 -0.225 RESID 63 (T): C 175.480 175.480 176.209 -0.729 RESID 63 (T): CA 66.680 66.680 67.206 -0.526 RESID 63 (T): CB 68.380 68.380 68.744 -0.364 RESID 63 (T): H 7.940 7.940 7.468 0.472 RESID 64 (I): N 119.800 119.800 122.016 -2.216 RESID 64 (I): HA 3.460 3.460 3.661 -0.201 RESID 64 (I): C 176.830 176.830 177.587 -0.757 RESID 64 (I): CA 65.180 65.180 64.904 0.276 RESID 64 (I): CB 36.720 36.720 37.608 -0.888 RESID 64 (I): H 7.620 7.620 7.376 0.244 RESID 65 (D): N 118.090 118.090 119.828 -1.738 RESID 65 (D): HA 4.220 4.220 4.279 -0.059 RESID 65 (D): C 177.620 177.620 178.589 -0.969 RESID 65 (D): CA 57.910 57.910 57.390 0.520 RESID 65 (D): CB 42.150 42.150 40.065 2.085 RESID 65 (D): H 7.790 7.790 7.806 -0.016 RESID 66 (A): N 118.370 118.370 121.920 -3.550 RESID 66 (A): HA 3.950 3.950 4.143 -0.193 RESID 66 (A): C 181.140 181.140 179.695 1.445 RESID 66 (A): CA 54.970 54.970 54.775 0.195 RESID 66 (A): CB 18.670 18.670 18.565 0.105 RESID 66 (A): H 7.620 7.620 7.600 0.020 RESID 67 (L): N 118.030 118.030 119.487 -1.457 RESID 67 (L): HA 3.950 3.950 4.055 -0.105 RESID 67 (L): C 178.210 178.210 178.124 0.086 RESID 67 (L): CA 57.420 57.420 57.447 -0.027 RESID 67 (L): CB 42.100 42.100 41.812 0.288 RESID 67 (L): H 8.180 8.180 7.686 0.494 RESID 68 (M): N 114.280 114.280 115.581 -1.301 RESID 68 (M): HA 4.260 4.260 4.255 0.005 RESID 68 (M): C 177.050 177.050 178.262 -1.212 RESID 68 (M): CA 56.990 56.990 57.910 -0.920 RESID 68 (M): CB 32.390 32.390 32.773 -0.383 RESID 68 (M): H 7.770 7.770 7.492 0.278 RESID 69 (R): N 115.480 115.480 119.942 -4.462 RESID 69 (R): HA 4.410 4.410 4.316 0.094 RESID 69 (R): C 176.480 176.480 176.787 -0.307 RESID 69 (R): CA 55.560 55.560 58.087 -2.527 RESID 69 (R): CB 30.970 30.970 31.346 -0.376 RESID 69 (R): H 7.180 7.180 7.485 -0.305 RESID 70 (I): N 119.930 119.930 120.196 -0.266 RESID 70 (I): HA 3.930 3.930 4.159 -0.229 RESID 70 (I): CA 62.270 62.270 60.596 1.674 RESID 70 (I): CB 39.050 39.050 39.390 -0.340 RESID 70 (I): H 7.070 7.070 7.576 -0.506 RESID 71 (N): HA 4.860 4.860 4.911 -0.051 RESID 71 (N): C 174.190 174.190 175.287 -1.097 RESID 71 (N): CA 52.330 52.330 51.800 0.530 RESID 71 (N): CB 39.180 39.180 39.451 -0.271 RESID 72 (L): N 125.700 125.700 124.052 1.648 RESID 72 (L): HA 4.610 4.610 4.314 0.296 RESID 72 (L): CA 52.410 52.410 53.961 -1.551 RESID 72 (L): CB 41.670 41.670 42.148 -0.478 RESID 72 (L): H 8.440 8.440 8.335 0.105 RESID 73 (P): HA 4.420 4.420 4.466 -0.046 RESID 73 (P): C 176.110 176.110 175.960 0.150 RESID 73 (P): CA 62.240 62.240 62.401 -0.161 RESID 73 (P): CB 32.450 32.450 32.529 -0.079 RESID 74 (A): N 123.290 123.290 124.406 -1.116 RESID 74 (A): HA 4.170 4.170 4.193 -0.023 RESID 74 (A): C 178.430 178.430 178.551 -0.121 RESID 74 (A): CA 53.550 53.550 53.252 0.298 RESID 74 (A): CB 18.300 18.300 19.046 -0.746 RESID 74 (A): H 8.160 8.160 8.255 -0.095 RESID 75 (G): N 106.750 106.750 109.598 -2.848 RESID 75 (G): C 174.140 174.140 173.425 0.715 RESID 75 (G): CA 45.020 45.020 45.006 0.014 RESID 75 (G): H 8.420 8.420 8.674 -0.254 RESID 76 (V): N 120.550 120.550 118.731 1.819 RESID 76 (V): HA 4.660 4.660 4.657 0.003 RESID 76 (V): C 174.120 174.120 174.418 -0.298 RESID 76 (V): CA 61.070 61.070 60.433 0.637 RESID 76 (V): CB 32.960 32.960 34.453 -1.493 RESID 76 (V): H 7.460 7.460 7.390 0.070 RESID 77 (D): N 128.070 128.070 126.374 1.696 RESID 77 (D): HA 4.970 4.970 4.993 -0.023 RESID 77 (D): C 175.020 175.020 174.331 0.689 RESID 77 (D): CA 53.550 53.550 52.632 0.918 RESID 77 (D): CB 43.840 43.840 44.055 -0.215 RESID 77 (D): H 8.950 8.950 8.953 -0.003 RESID 78 (V): N 122.000 122.000 120.532 1.468 RESID 78 (V): HA 4.850 4.850 4.754 0.096 RESID 78 (V): C 174.280 174.280 175.039 -0.759 RESID 78 (V): CA 60.720 60.720 60.935 -0.215 RESID 78 (V): CB 34.600 34.600 34.374 0.226 RESID 78 (V): H 8.460 8.460 8.417 0.043 RESID 79 (E): N 127.380 127.380 127.706 -0.326 RESID 79 (E): CA 54.800 54.800 55.409 -0.609 RESID 79 (E): CB 33.610 33.610 32.004 1.606 RESID 79 (E): H 8.820 8.820 8.418 0.402 N HA C CA CB H RESID 4 (G): 0.633 ----- -0.073 0.497 ----- -0.300 RESID 5 (Q): -1.083 -0.044 0.722 1.504 0.165 0.201 RESID 6 (K): -2.559 0.082 -0.045 0.693 0.083 -0.248 RESID 7 (I): -2.377 0.158 -1.114 0.402 -0.288 0.410 RESID 8 (R): 2.379 -0.052 -0.725 0.429 -0.965 -0.002 RESID 9 (I): 4.101 0.445 0.082 -0.145 -1.204 0.685 RESID 10 (K): -0.741 0.350 0.103 -0.670 0.964 0.380 RESID 11 (L): -2.950 0.599 0.221 -0.408 3.396 -0.464 RESID 12 (K): -2.789 0.102 -0.161 -0.122 0.149 0.116 RESID 13 (A): -4.816 0.031 -0.265 0.503 2.875 0.660 RESID 14 (Y): -3.472 0.409 -0.285 -1.207 -0.005 -0.206 RESID 15 (D): 2.261 -0.040 -1.332 -0.249 0.801 -0.405 RESID 16 (H): -1.738 -0.357 -0.644 -0.054 0.249 -0.599 RESID 17 (E): 0.590 0.267 0.645 0.514 0.242 0.821 RESID 18 (L): 2.305 -0.011 1.410 -0.852 1.157 -0.421 RESID 19 (L): 0.823 -0.261 -1.029 0.293 0.732 0.059 RESID 20 (D): -0.335 0.138 0.411 0.389 -0.170 -0.443 RESID 21 (E): 0.306 0.018 0.243 -0.084 -0.004 0.063 RESID 22 (S): -0.587 -0.055 -1.490 1.221 -0.081 0.028 RESID 23 (A): -0.402 -0.386 -0.454 0.207 -0.429 0.734 RESID 24 (K): -2.208 -0.158 -0.061 0.294 -0.107 -0.024 RESID 25 (K): -0.083 -0.036 -0.455 -0.554 -0.312 -0.431 RESID 26 (I): -1.549 -0.410 ----- 1.792 0.137 -0.174 RESID 27 (V): -2.155 -0.192 -0.669 1.149 0.713 -0.575 RESID 28 (E): -1.067 -0.063 0.498 0.030 -0.149 0.095 RESID 29 (V): 1.090 -0.041 1.143 0.082 0.009 0.468 RESID 30 (A): 1.081 -0.195 -0.301 0.607 -0.517 -0.135 RESID 31 (K): -0.102 0.183 2.835 1.122 -0.122 0.451 RESID 32 (S): 4.127 0.086 -0.011 1.065 -0.338 0.399 RESID 33 (T): -5.231 0.050 -0.866 -0.688 -1.140 -0.097 RESID 34 (N): -3.779 -0.089 -1.481 -0.316 -1.622 -0.781 RESID 35 (S): -0.722 0.337 -0.329 -0.337 0.297 0.248 RESID 36 (K): 3.261 -0.276 0.104 1.109 -2.601 0.262 RESID 37 (V): -2.187 0.325 0.266 -0.151 0.954 -0.286 RESID 38 (S): -1.134 -0.158 0.172 0.123 -1.416 -0.156 RESID 39 (G): 2.549 ----- ----- -1.431 ----- 0.343 RESID 40 (P): ----- 0.179 -0.186 -1.457 2.237 ----- RESID 41 (I): 1.186 0.255 ----- -0.951 2.144 0.555 RESID 42 (P): ----- 0.308 -0.208 -0.299 -0.446 ----- RESID 43 (L): -1.583 -0.036 ----- 0.448 -1.446 -0.845 RESID 44 (P): ----- -0.160 0.696 0.845 -0.192 ----- RESID 45 (T): 8.206 -0.218 ----- 3.049 -1.381 0.326 RESID 46 (E): ----- ----- 0.351 ----- -6.764 ----- RESID 47 (S): 0.422 0.872 ----- -5.039 1.191 -1.430 RESID 48 (R): ----- -0.899 -0.890 3.179 -2.960 ----- RESID 49 (V): -1.042 -0.607 0.403 1.552 -2.720 -0.764 RESID 50 (H): 2.523 -0.114 1.156 -0.479 1.183 -0.300 RESID 51 (K): -4.218 0.424 2.627 -0.151 4.222 0.165 RESID 52 (R): -1.594 0.115 -0.402 -1.637 0.436 -0.088 RESID 53 (L): -0.501 0.079 0.812 0.404 0.644 -0.166 RESID 54 (I): 2.119 -0.080 -1.483 1.140 2.652 0.209 RESID 55 (D): -1.896 0.666 0.153 -0.060 0.608 0.066 RESID 56 (I): 0.773 -0.029 -0.787 -0.141 -2.199 0.507 RESID 57 (I): 1.432 -0.182 -0.878 0.410 -0.962 -0.692 RESID 58 (D): 1.807 0.059 ----- 0.547 0.629 0.372 RESID 59 (P): ----- 0.128 0.381 -0.665 -0.921 ----- RESID 60 (S): 0.672 0.047 ----- 0.604 0.031 0.234 RESID 61 (P): ----- -0.124 ----- 1.122 0.283 ----- RESID 62 (K): ----- 0.023 0.225 -0.815 0.342 ----- RESID 63 (T): 2.800 -0.225 -0.729 -0.526 -0.364 0.472 RESID 64 (I): -2.216 -0.201 -0.757 0.276 -0.888 0.244 RESID 65 (D): -1.738 -0.059 -0.969 0.520 2.085 -0.016 RESID 66 (A): -3.550 -0.193 1.445 0.195 0.105 0.020 RESID 67 (L): -1.457 -0.105 0.086 -0.027 0.288 0.494 RESID 68 (M): -1.301 0.005 -1.212 -0.920 -0.383 0.278 RESID 69 (R): -4.462 0.094 -0.307 -2.527 -0.376 -0.305 RESID 70 (I): -0.266 -0.229 ----- 1.674 -0.340 -0.506 RESID 71 (N): ----- -0.051 -1.097 0.530 -0.271 ----- RESID 72 (L): 1.648 0.296 ----- -1.551 -0.478 0.105 RESID 73 (P): ----- -0.046 0.150 -0.161 -0.079 ----- RESID 74 (A): -1.116 -0.023 -0.121 0.298 -0.746 -0.095 RESID 75 (G): -2.848 ----- 0.715 0.014 ----- -0.254 RESID 76 (V): 1.819 0.003 -0.298 0.637 -1.493 0.070 RESID 77 (D): 1.696 -0.023 0.689 0.918 -0.215 -0.003 RESID 78 (V): 1.468 0.096 -0.759 -0.215 0.226 0.043 RESID 79 (E): -0.326 ----- ----- -0.609 1.606 0.402 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 66 Average Difference: 0.305 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 79 Average Difference: -0.048 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 65 Average Difference: 0.068 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 76 Average Difference: -0.100 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 73 Average Difference: 0.045 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 66 Average Difference: 0.003 +/- 0.430 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 175.208 -0.808 RESID 3 (G): CA 45.570 45.570 44.697 0.873 RESID 4 (G): N 109.110 109.110 106.076 3.034 RESID 4 (G): C 174.070 174.070 174.241 -0.171 RESID 4 (G): CA 45.410 45.410 44.865 0.545 RESID 4 (G): H 8.380 8.380 8.300 0.080 RESID 5 (Q): N 119.810 119.810 119.097 0.713 RESID 5 (Q): HA 4.470 4.470 4.592 -0.122 RESID 5 (Q): C 174.980 174.980 174.669 0.311 RESID 5 (Q): CA 56.300 56.300 54.982 1.318 RESID 5 (Q): CB 30.080 30.080 30.950 -0.869 RESID 5 (Q): H 8.280 8.280 7.723 0.557 RESID 6 (K): N 120.240 120.240 119.447 0.793 RESID 6 (K): HA 5.080 5.080 5.016 0.064 RESID 6 (K): C 175.110 175.110 175.053 0.057 RESID 6 (K): CA 55.330 55.330 54.726 0.604 RESID 6 (K): CB 35.450 35.450 35.613 -0.163 RESID 6 (K): H 8.080 8.080 8.331 -0.251 RESID 7 (I): N 120.690 120.690 121.939 -1.249 RESID 7 (I): HA 4.540 4.540 4.398 0.142 RESID 7 (I): C 173.880 173.880 174.455 -0.575 RESID 7 (I): CA 60.520 60.520 60.177 0.343 RESID 7 (I): CB 40.830 40.830 41.571 -0.741 RESID 7 (I): H 8.770 8.770 8.345 0.425 RESID 8 (R): N 127.060 127.060 125.009 2.051 RESID 8 (R): HA 5.330 5.330 5.449 -0.119 RESID 8 (R): C 174.690 174.690 175.157 -0.467 RESID 8 (R): CA 55.070 55.070 54.648 0.422 RESID 8 (R): CB 32.370 32.370 33.176 -0.806 RESID 8 (R): H 8.480 8.480 8.633 -0.153 RESID 9 (I): N 127.670 127.670 123.100 4.570 RESID 9 (I): HA 4.800 4.800 4.493 0.307 RESID 9 (I): C 174.380 174.380 174.920 -0.540 RESID 9 (I): CA 60.240 60.240 59.935 0.305 RESID 9 (I): CB 39.860 39.860 41.278 -1.418 RESID 9 (I): H 9.540 9.540 8.665 0.875 RESID 10 (K): N 127.240 127.240 126.258 0.982 RESID 10 (K): HA 5.220 5.220 5.351 -0.131 RESID 10 (K): C 175.130 175.130 175.577 -0.447 RESID 10 (K): CA 54.760 54.760 55.017 -0.257 RESID 10 (K): CB 34.940 34.940 34.702 0.238 RESID 10 (K): H 9.050 9.050 8.725 0.325 RESID 11 (L): N 124.480 124.480 124.207 0.273 RESID 11 (L): HA 5.450 5.450 5.288 0.162 RESID 11 (L): C 176.000 176.000 176.069 -0.069 RESID 11 (L): CA 53.320 53.320 53.152 0.168 RESID 11 (L): CB 46.960 46.960 43.634 3.326 RESID 11 (L): H 8.790 8.790 9.075 -0.285 RESID 12 (K): N 119.690 119.690 121.470 -1.780 RESID 12 (K): HA 5.570 5.570 4.773 0.797 RESID 12 (K): C 174.610 174.610 174.743 -0.133 RESID 12 (K): CA 54.600 54.600 55.116 -0.516 RESID 12 (K): CB 36.480 36.480 35.016 1.464 RESID 12 (K): H 8.550 8.550 8.601 -0.051 RESID 13 (A): N 120.780 120.780 125.944 -5.164 RESID 13 (A): HA 4.720 4.720 4.805 -0.085 RESID 13 (A): C 176.120 176.120 176.425 -0.305 RESID 13 (A): CA 52.230 52.230 51.671 0.559 RESID 13 (A): CB 24.780 24.780 21.839 2.941 RESID 13 (A): H 8.740 8.740 8.036 0.704 RESID 14 (Y): N 117.810 117.810 121.328 -3.518 RESID 14 (Y): HA 4.920 4.920 4.337 0.583 RESID 14 (Y): C 175.960 175.960 176.379 -0.419 RESID 14 (Y): CA 59.790 59.790 61.334 -1.544 RESID 14 (Y): CB 38.840 38.840 38.855 -0.014 RESID 14 (Y): H 8.670 8.670 8.822 -0.152 RESID 15 (D): N 118.650 118.650 115.995 2.655 RESID 15 (D): HA 4.890 4.890 4.813 0.077 RESID 15 (D): C 175.980 175.980 176.482 -0.502 RESID 15 (D): CA 52.830 52.830 53.208 -0.378 RESID 15 (D): CB 42.420 42.420 41.902 0.518 RESID 15 (D): H 7.390 7.390 8.103 -0.713 RESID 16 (H): N 124.080 124.080 127.244 -3.164 RESID 16 (H): HA 3.830 3.830 4.253 -0.423 RESID 16 (H): C 176.000 176.000 176.894 -0.894 RESID 16 (H): CA 59.190 59.190 59.839 -0.649 RESID 16 (H): CB 29.030 29.030 30.382 -1.352 RESID 16 (H): H 8.190 8.190 8.584 -0.394 RESID 17 (E): N 121.830 121.830 118.921 2.909 RESID 17 (E): HA 4.040 4.040 4.061 -0.021 RESID 17 (E): C 179.540 179.540 178.965 0.575 RESID 17 (E): CA 59.520 59.520 59.507 0.013 RESID 17 (E): CB 29.020 29.020 29.235 -0.215 RESID 17 (E): H 7.740 7.740 8.033 -0.293 RESID 18 (L): N 121.120 121.120 119.404 1.716 RESID 18 (L): HA 4.030 4.030 4.102 -0.072 RESID 18 (L): C 180.600 180.600 179.112 1.488 RESID 18 (L): CA 57.050 57.050 57.670 -0.620 RESID 18 (L): CB 42.390 42.390 41.568 0.822 RESID 18 (L): H 7.510 7.510 7.484 0.026 RESID 19 (L): N 121.190 121.190 120.497 0.693 RESID 19 (L): HA 3.750 3.750 3.900 -0.150 RESID 19 (L): C 177.580 177.580 179.310 -1.730 RESID 19 (L): CA 57.950 57.950 57.723 0.227 RESID 19 (L): CB 42.100 42.100 40.949 1.151 RESID 19 (L): H 7.780 7.780 7.330 0.450 RESID 20 (D): N 119.750 119.750 119.285 0.465 RESID 20 (D): HA 4.490 4.490 4.256 0.234 RESID 20 (D): C 179.450 179.450 178.328 1.122 RESID 20 (D): CA 58.070 58.070 57.742 0.328 RESID 20 (D): CB 40.130 40.130 40.586 -0.456 RESID 20 (D): H 8.150 8.150 7.879 0.271 RESID 21 (E): N 120.710 120.710 119.956 0.754 RESID 21 (E): HA 4.080 4.080 3.974 0.106 RESID 21 (E): C 179.370 179.370 178.925 0.445 RESID 21 (E): CA 59.210 59.210 59.784 -0.574 RESID 21 (E): CB 29.650 29.650 29.799 -0.149 RESID 21 (E): H 8.050 8.050 7.843 0.207 RESID 22 (S): N 116.150 116.150 115.644 0.506 RESID 22 (S): HA 4.090 4.090 4.028 0.062 RESID 22 (S): C 175.000 175.000 176.728 -1.728 RESID 22 (S): CA 62.900 62.900 61.545 1.355 RESID 22 (S): CB 62.900 62.900 63.034 -0.134 RESID 22 (S): H 7.950 7.950 8.256 -0.306 RESID 23 (A): N 123.240 123.240 125.117 -1.877 RESID 23 (A): HA 3.760 3.760 4.040 -0.280 RESID 23 (A): C 178.540 178.540 179.562 -1.022 RESID 23 (A): CA 55.190 55.190 55.103 0.087 RESID 23 (A): CB 17.870 17.870 18.182 -0.312 RESID 23 (A): H 8.560 8.560 8.411 0.149 RESID 24 (K): N 116.780 116.780 118.790 -2.010 RESID 24 (K): HA 3.840 3.840 3.915 -0.075 RESID 24 (K): C 178.720 178.720 178.752 -0.032 RESID 24 (K): CA 59.940 59.940 59.893 0.047 RESID 24 (K): CB 32.250 32.250 32.316 -0.066 RESID 24 (K): H 7.750 7.750 8.250 -0.500 RESID 25 (K): N 118.950 118.950 120.388 -1.438 RESID 25 (K): HA 4.040 4.040 4.018 0.022 RESID 25 (K): C 178.720 178.720 178.950 -0.230 RESID 25 (K): CA 59.000 59.000 59.579 -0.579 RESID 25 (K): CB 32.120 32.120 32.432 -0.312 RESID 25 (K): H 7.580 7.580 8.146 -0.566 RESID 26 (I): N 118.310 118.310 119.976 -1.666 RESID 26 (I): HA 3.470 3.470 3.829 -0.359 RESID 26 (I): CA 65.060 65.060 63.358 1.702 RESID 26 (I): CB 36.720 36.720 36.824 -0.104 RESID 26 (I): H 7.610 7.610 8.027 -0.417 RESID 27 (V): N 118.900 118.900 121.245 -2.345 RESID 27 (V): HA 3.390 3.390 3.442 -0.052 RESID 27 (V): C 177.550 177.550 178.081 -0.531 RESID 27 (V): CA 67.630 67.630 67.794 -0.164 RESID 27 (V): CB 31.420 31.420 31.119 0.301 RESID 27 (V): H 7.950 7.950 8.811 -0.861 RESID 28 (E): N 118.800 118.800 120.367 -1.567 RESID 28 (E): HA 3.980 3.980 4.003 -0.023 RESID 28 (E): C 180.130 180.130 179.235 0.895 RESID 28 (E): CA 59.740 59.740 60.019 -0.279 RESID 28 (E): CB 29.380 29.380 29.638 -0.258 RESID 28 (E): H 8.180 8.180 8.120 0.060 RESID 29 (V): N 120.730 120.730 119.972 0.758 RESID 29 (V): HA 3.710 3.710 3.783 -0.073 RESID 29 (V): C 179.240 179.240 178.101 1.139 RESID 29 (V): CA 66.290 66.290 66.086 0.204 RESID 29 (V): CB 31.420 31.420 31.523 -0.103 RESID 29 (V): H 8.120 8.120 7.518 0.602 RESID 30 (A): N 123.770 123.770 122.432 1.338 RESID 30 (A): HA 3.880 3.880 4.072 -0.192 RESID 30 (A): C 179.630 179.630 179.882 -0.252 RESID 30 (A): CA 55.560 55.560 54.998 0.562 RESID 30 (A): CB 18.000 18.000 18.374 -0.374 RESID 30 (A): H 8.310 8.310 8.536 -0.226 RESID 31 (K): N 118.260 118.260 118.462 -0.202 RESID 31 (K): HA 4.200 4.200 4.014 0.186 RESID 31 (K): C 180.710 180.710 177.830 2.880 RESID 31 (K): CA 59.910 59.910 58.911 0.999 RESID 31 (K): CB 32.270 32.270 32.538 -0.268 RESID 31 (K): H 8.710 8.710 8.450 0.260 RESID 32 (S): N 115.760 115.760 111.060 4.700 RESID 32 (S): HA 4.380 4.380 4.282 0.098 RESID 32 (S): C 175.120 175.120 175.459 -0.339 RESID 32 (S): CA 61.300 61.300 59.929 1.371 RESID 32 (S): CB 63.220 63.220 63.461 -0.241 RESID 32 (S): H 8.310 8.310 7.936 0.374 RESID 33 (T): N 108.990 108.990 114.949 -5.959 RESID 33 (T): HA 4.490 4.490 4.438 0.052 RESID 33 (T): C 173.390 173.390 174.949 -1.559 RESID 33 (T): CA 60.910 60.910 61.588 -0.678 RESID 33 (T): CB 68.860 68.860 70.334 -1.474 RESID 33 (T): H 7.330 7.330 7.462 -0.132 RESID 34 (N): N 115.250 115.250 118.337 -3.087 RESID 34 (N): HA 4.450 4.450 4.542 -0.092 RESID 34 (N): C 174.490 174.490 175.874 -1.384 RESID 34 (N): CA 54.800 54.800 54.788 0.011 RESID 34 (N): CB 37.160 37.160 38.249 -1.089 RESID 34 (N): H 7.910 7.910 8.692 -0.782 RESID 35 (S): N 113.160 113.160 115.199 -2.039 RESID 35 (S): HA 4.830 4.830 4.582 0.248 RESID 35 (S): C 173.250 173.250 173.582 -0.332 RESID 35 (S): CA 58.550 58.550 59.767 -1.217 RESID 35 (S): CB 64.910 64.910 63.984 0.926 RESID 35 (S): H 7.800 7.800 8.010 -0.210 RESID 36 (K): N 123.770 123.770 122.322 1.448 RESID 36 (K): HA 4.420 4.420 4.545 -0.125 RESID 36 (K): C 175.270 175.270 174.953 0.317 RESID 36 (K): CA 56.290 56.290 55.522 0.768 RESID 36 (K): CB 33.390 33.390 34.867 -1.477 RESID 36 (K): H 8.390 8.390 8.233 0.157 RESID 37 (V): N 119.710 119.710 121.934 -2.224 RESID 37 (V): HA 5.010 5.010 4.878 0.132 RESID 37 (V): C 175.120 175.120 174.779 0.341 RESID 37 (V): CA 59.800 59.800 59.360 0.440 RESID 37 (V): CB 35.260 35.260 34.592 0.668 RESID 37 (V): H 8.130 8.130 8.360 -0.230 RESID 38 (S): N 121.650 121.650 120.974 0.676 RESID 38 (S): HA 4.810 4.810 4.832 -0.022 RESID 38 (S): C 173.290 173.290 173.074 0.216 RESID 38 (S): CA 56.930 56.930 56.779 0.151 RESID 38 (S): CB 64.420 64.420 65.293 -0.873 RESID 38 (S): H 9.060 9.060 9.249 -0.189 RESID 39 (G): N 112.740 112.740 112.765 -0.025 RESID 39 (G): CA 43.180 43.180 44.727 -1.547 RESID 39 (G): H 8.430 8.430 8.238 0.192 RESID 40 (P): HA 4.760 4.760 4.457 0.303 RESID 40 (P): C 175.760 175.760 175.703 0.057 RESID 40 (P): CA 61.350 61.350 63.023 -1.673 RESID 40 (P): CB 34.780 34.780 32.446 2.334 RESID 41 (I): N 125.440 125.440 123.576 1.864 RESID 41 (I): HA 4.750 4.750 4.425 0.325 RESID 41 (I): CA 57.700 57.700 58.636 -0.937 RESID 41 (I): CB 40.570 40.570 38.547 2.022 RESID 41 (I): H 9.560 9.560 9.089 0.471 RESID 42 (P): HA 4.820 4.820 4.592 0.228 RESID 42 (P): C 175.600 175.600 175.934 -0.334 RESID 42 (P): CA 62.720 62.720 62.925 -0.205 RESID 42 (P): CB 31.740 31.740 31.796 -0.056 RESID 43 (L): N 123.010 123.010 126.673 -3.663 RESID 43 (L): HA 4.830 4.830 4.836 -0.006 RESID 43 (L): CA 51.960 51.960 51.824 0.136 RESID 43 (L): CB 42.460 42.460 42.174 0.286 RESID 43 (L): H 7.230 7.230 8.055 -0.825 RESID 44 (P): HA 4.370 4.370 4.446 -0.076 RESID 44 (P): C 176.620 176.620 176.223 0.397 RESID 44 (P): CA 63.660 63.660 62.829 0.831 RESID 44 (P): CB 31.780 31.780 31.852 -0.072 RESID 45 (T): N 121.280 121.280 118.201 3.079 RESID 45 (T): HA 4.380 4.380 4.677 -0.297 RESID 45 (T): CA 63.240 63.240 61.932 1.308 RESID 45 (T): CB 69.520 69.520 70.160 -0.640 RESID 45 (T): H 8.360 8.360 8.168 0.192 RESID 46 (E): C 176.830 176.830 176.614 0.216 RESID 46 (E): CB 24.950 24.950 31.904 -6.954 RESID 47 (S): N 121.430 121.430 121.256 0.174 RESID 47 (S): HA 4.910 4.910 4.043 0.867 RESID 47 (S): CA 55.810 55.810 60.818 -5.008 RESID 47 (S): CB 64.100 64.100 61.845 2.255 RESID 47 (S): H 7.820 7.820 9.156 -1.336 RESID 48 (R): HA 3.650 3.650 4.584 -0.934 RESID 48 (R): C 173.650 173.650 174.756 -1.106 RESID 48 (R): CA 58.000 58.000 55.519 2.481 RESID 48 (R): CB 28.170 28.170 32.618 -4.448 RESID 49 (V): N 119.480 119.480 120.797 -1.317 RESID 49 (V): HA 3.530 3.530 4.195 -0.665 RESID 49 (V): C 174.680 174.680 174.142 0.538 RESID 49 (V): CA 62.880 62.880 61.258 1.621 RESID 49 (V): CB 32.030 32.030 33.733 -1.703 RESID 49 (V): H 7.700 7.700 8.398 -0.698 RESID 50 (H): N 128.530 128.530 126.358 2.172 RESID 50 (H): HA 4.720 4.720 4.942 -0.222 RESID 50 (H): C 175.470 175.470 173.776 1.694 RESID 50 (H): CA 55.380 55.380 54.950 0.430 RESID 50 (H): CB 32.950 32.950 32.102 0.848 RESID 50 (H): H 8.350 8.350 8.503 -0.153 RESID 51 (K): N 117.460 117.460 119.869 -2.409 RESID 51 (K): HA 5.770 5.770 5.467 0.303 RESID 51 (K): C 177.900 177.900 175.593 2.307 RESID 51 (K): CA 55.210 55.210 54.825 0.385 RESID 51 (K): CB 39.360 39.360 36.856 2.504 RESID 51 (K): H 8.940 8.940 8.781 0.159 RESID 52 (R): N 120.830 120.830 119.275 1.555 RESID 52 (R): HA 5.240 5.240 5.024 0.216 RESID 52 (R): C 173.860 173.860 174.062 -0.202 RESID 52 (R): CA 53.070 53.070 54.939 -1.869 RESID 52 (R): CB 34.830 34.830 34.542 0.288 RESID 52 (R): H 8.990 8.990 8.514 0.476 RESID 53 (L): N 122.250 122.250 123.763 -1.513 RESID 53 (L): HA 5.440 5.440 5.437 0.003 RESID 53 (L): C 176.140 176.140 174.638 1.502 RESID 53 (L): CA 53.800 53.800 53.508 0.292 RESID 53 (L): CB 46.410 46.410 46.349 0.061 RESID 53 (L): H 8.880 8.880 9.204 -0.324 RESID 54 (I): N 124.790 124.790 126.333 -1.543 RESID 54 (I): HA 4.420 4.420 4.577 -0.157 RESID 54 (I): C 173.160 173.160 174.201 -1.041 RESID 54 (I): CA 61.420 61.420 60.200 1.220 RESID 54 (I): CB 43.480 43.480 40.460 3.020 RESID 54 (I): H 9.280 9.280 9.014 0.266 RESID 55 (D): N 126.260 126.260 127.756 -1.496 RESID 55 (D): HA 5.800 5.800 5.071 0.729 RESID 55 (D): C 175.300 175.300 174.854 0.446 RESID 55 (D): CA 53.120 53.120 52.894 0.226 RESID 55 (D): CB 43.530 43.530 43.034 0.496 RESID 55 (D): H 8.560 8.560 8.584 -0.024 RESID 56 (I): N 122.260 122.260 124.287 -2.027 RESID 56 (I): HA 4.620 4.620 4.612 0.008 RESID 56 (I): C 174.610 174.610 175.264 -0.654 RESID 56 (I): CA 60.160 60.160 60.244 -0.084 RESID 56 (I): CB 38.520 38.520 40.311 -1.791 RESID 56 (I): H 9.100 9.100 8.860 0.240 RESID 57 (I): N 128.860 128.860 127.080 1.780 RESID 57 (I): HA 4.200 4.200 4.369 -0.169 RESID 57 (I): C 174.350 174.350 175.137 -0.787 RESID 57 (I): CA 60.810 60.810 60.153 0.657 RESID 57 (I): CB 39.300 39.300 40.943 -1.643 RESID 57 (I): H 8.480 8.480 9.090 -0.610 RESID 58 (D): N 122.140 122.140 122.785 -0.645 RESID 58 (D): HA 4.450 4.450 4.386 0.064 RESID 58 (D): CA 55.110 55.110 54.805 0.305 RESID 58 (D): CB 39.500 39.500 40.770 -1.270 RESID 58 (D): H 8.760 8.760 8.494 0.266 RESID 59 (P): HA 4.430 4.430 4.397 0.033 RESID 59 (P): C 176.690 176.690 176.455 0.235 RESID 59 (P): CA 62.260 62.260 63.057 -0.797 RESID 59 (P): CB 31.590 31.590 32.455 -0.865 RESID 60 (S): N 117.890 117.890 119.599 -1.709 RESID 60 (S): HA 4.920 4.920 4.992 -0.072 RESID 60 (S): CA 56.020 56.020 55.728 0.292 RESID 60 (S): CB 64.140 64.140 64.370 -0.230 RESID 60 (S): H 8.050 8.050 8.377 -0.327 RESID 61 (P): HA 4.240 4.240 4.289 -0.049 RESID 61 (P): CA 66.000 66.000 64.832 1.168 RESID 61 (P): CB 32.100 32.100 31.902 0.198 RESID 62 (K): HA 4.150 4.150 4.112 0.038 RESID 62 (K): C 179.040 179.040 178.377 0.663 RESID 62 (K): CA 58.690 58.690 59.542 -0.853 RESID 62 (K): CB 32.330 32.330 31.539 0.791 RESID 63 (T): N 118.760 118.760 115.775 2.985 RESID 63 (T): HA 3.880 3.880 4.168 -0.288 RESID 63 (T): C 175.480 175.480 176.163 -0.683 RESID 63 (T): CA 66.680 66.680 66.149 0.531 RESID 63 (T): CB 68.380 68.380 68.487 -0.107 RESID 63 (T): H 7.940 7.940 7.481 0.459 RESID 64 (I): N 119.800 119.800 122.418 -2.618 RESID 64 (I): HA 3.460 3.460 3.649 -0.189 RESID 64 (I): C 176.830 176.830 177.493 -0.663 RESID 64 (I): CA 65.180 65.180 65.222 -0.043 RESID 64 (I): CB 36.720 36.720 37.557 -0.837 RESID 64 (I): H 7.620 7.620 7.243 0.377 RESID 65 (D): N 118.090 118.090 119.903 -1.813 RESID 65 (D): HA 4.220 4.220 4.320 -0.100 RESID 65 (D): C 177.620 177.620 178.551 -0.931 RESID 65 (D): CA 57.910 57.910 57.362 0.548 RESID 65 (D): CB 42.150 42.150 40.035 2.115 RESID 65 (D): H 7.790 7.790 7.833 -0.043 RESID 66 (A): N 118.370 118.370 122.169 -3.799 RESID 66 (A): HA 3.950 3.950 4.143 -0.193 RESID 66 (A): C 181.140 181.140 179.732 1.408 RESID 66 (A): CA 54.970 54.970 54.835 0.135 RESID 66 (A): CB 18.670 18.670 18.579 0.091 RESID 66 (A): H 7.620 7.620 7.587 0.033 RESID 67 (L): N 118.030 118.030 119.947 -1.917 RESID 67 (L): HA 3.950 3.950 4.020 -0.070 RESID 67 (L): C 178.210 178.210 178.326 -0.116 RESID 67 (L): CA 57.420 57.420 57.736 -0.316 RESID 67 (L): CB 42.100 42.100 41.803 0.297 RESID 67 (L): H 8.180 8.180 7.999 0.181 RESID 68 (M): N 114.280 114.280 115.957 -1.677 RESID 68 (M): HA 4.260 4.260 4.152 0.108 RESID 68 (M): C 177.050 177.050 178.562 -1.512 RESID 68 (M): CA 56.990 56.990 58.144 -1.154 RESID 68 (M): CB 32.390 32.390 32.632 -0.242 RESID 68 (M): H 7.770 7.770 7.875 -0.105 RESID 69 (R): N 115.480 115.480 117.384 -1.904 RESID 69 (R): HA 4.410 4.410 4.247 0.163 RESID 69 (R): C 176.480 176.480 177.079 -0.599 RESID 69 (R): CA 55.560 55.560 57.883 -2.323 RESID 69 (R): CB 30.970 30.970 31.069 -0.099 RESID 69 (R): H 7.180 7.180 7.486 -0.306 RESID 70 (I): N 119.930 119.930 120.001 -0.071 RESID 70 (I): HA 3.930 3.930 4.123 -0.193 RESID 70 (I): CA 62.270 62.270 60.659 1.611 RESID 70 (I): CB 39.050 39.050 39.159 -0.109 RESID 70 (I): H 7.070 7.070 7.594 -0.524 RESID 71 (N): HA 4.860 4.860 4.943 -0.083 RESID 71 (N): C 174.190 174.190 175.286 -1.096 RESID 71 (N): CA 52.330 52.330 51.704 0.626 RESID 71 (N): CB 39.180 39.180 39.864 -0.684 RESID 72 (L): N 125.700 125.700 121.675 4.025 RESID 72 (L): HA 4.610 4.610 4.539 0.071 RESID 72 (L): CA 52.410 52.410 53.314 -0.904 RESID 72 (L): CB 41.670 41.670 41.062 0.608 RESID 72 (L): H 8.440 8.440 8.173 0.267 RESID 73 (P): HA 4.420 4.420 4.444 -0.024 RESID 73 (P): C 176.110 176.110 176.249 -0.139 RESID 73 (P): CA 62.240 62.240 62.402 -0.162 RESID 73 (P): CB 32.450 32.450 32.423 0.027 RESID 74 (A): N 123.290 123.290 123.605 -0.315 RESID 74 (A): HA 4.170 4.170 4.093 0.077 RESID 74 (A): C 178.430 178.430 178.766 -0.336 RESID 74 (A): CA 53.550 53.550 53.109 0.441 RESID 74 (A): CB 18.300 18.300 18.776 -0.476 RESID 74 (A): H 8.160 8.160 8.225 -0.065 RESID 75 (G): N 106.750 106.750 108.994 -2.244 RESID 75 (G): C 174.140 174.140 173.310 0.830 RESID 75 (G): CA 45.020 45.020 45.308 -0.288 RESID 75 (G): H 8.420 8.420 8.557 -0.137 RESID 76 (V): N 120.550 120.550 118.836 1.714 RESID 76 (V): HA 4.660 4.660 5.193 -0.533 RESID 76 (V): C 174.120 174.120 174.205 -0.085 RESID 76 (V): CA 61.070 61.070 60.631 0.439 RESID 76 (V): CB 32.960 32.960 35.344 -2.384 RESID 76 (V): H 7.460 7.460 7.321 0.139 RESID 77 (D): N 128.070 128.070 124.119 3.951 RESID 77 (D): HA 4.970 4.970 4.908 0.062 RESID 77 (D): C 175.020 175.020 173.969 1.051 RESID 77 (D): CA 53.550 53.550 52.368 1.181 RESID 77 (D): CB 43.840 43.840 44.749 -0.909 RESID 77 (D): H 8.950 8.950 8.087 0.863 RESID 78 (V): N 122.000 122.000 116.145 5.855 RESID 78 (V): HA 4.850 4.850 5.258 -0.408 RESID 78 (V): C 174.280 174.280 174.517 -0.237 RESID 78 (V): CA 60.720 60.720 60.255 0.465 RESID 78 (V): CB 34.600 34.600 36.023 -1.423 RESID 78 (V): H 8.460 8.460 8.229 0.231 RESID 79 (E): N 127.380 127.380 123.806 3.574 RESID 79 (E): CA 54.800 54.800 55.003 -0.203 RESID 79 (E): CB 33.610 33.610 31.620 1.990 RESID 79 (E): H 8.820 8.820 8.299 0.521 N HA C CA CB H RESID 4 (G): 3.034 ----- -0.171 0.545 ----- 0.080 RESID 5 (Q): 0.713 -0.122 0.311 1.318 -0.869 0.557 RESID 6 (K): 0.793 0.064 0.057 0.604 -0.163 -0.251 RESID 7 (I): -1.249 0.142 -0.575 0.343 -0.741 0.425 RESID 8 (R): 2.051 -0.119 -0.467 0.422 -0.806 -0.153 RESID 9 (I): 4.570 0.307 -0.540 0.305 -1.418 0.875 RESID 10 (K): 0.982 -0.131 -0.447 -0.257 0.238 0.325 RESID 11 (L): 0.273 0.162 -0.069 0.168 3.326 -0.285 RESID 12 (K): -1.780 0.797 -0.133 -0.516 1.464 -0.051 RESID 13 (A): -5.164 -0.085 -0.305 0.559 2.941 0.704 RESID 14 (Y): -3.518 0.583 -0.419 -1.544 -0.014 -0.152 RESID 15 (D): 2.655 0.077 -0.502 -0.378 0.518 -0.713 RESID 16 (H): -3.164 -0.423 -0.894 -0.649 -1.352 -0.394 RESID 17 (E): 2.909 -0.021 0.575 0.013 -0.215 -0.293 RESID 18 (L): 1.716 -0.072 1.488 -0.620 0.822 0.026 RESID 19 (L): 0.693 -0.150 -1.730 0.227 1.151 0.450 RESID 20 (D): 0.465 0.234 1.122 0.328 -0.456 0.271 RESID 21 (E): 0.754 0.106 0.445 -0.574 -0.149 0.207 RESID 22 (S): 0.506 0.062 -1.728 1.355 -0.134 -0.306 RESID 23 (A): -1.877 -0.280 -1.022 0.087 -0.312 0.149 RESID 24 (K): -2.010 -0.075 -0.032 0.047 -0.066 -0.500 RESID 25 (K): -1.438 0.022 -0.230 -0.579 -0.312 -0.566 RESID 26 (I): -1.666 -0.359 ----- 1.702 -0.104 -0.417 RESID 27 (V): -2.345 -0.052 -0.531 -0.164 0.301 -0.861 RESID 28 (E): -1.567 -0.023 0.895 -0.279 -0.258 0.060 RESID 29 (V): 0.758 -0.073 1.139 0.204 -0.103 0.602 RESID 30 (A): 1.338 -0.192 -0.252 0.562 -0.374 -0.226 RESID 31 (K): -0.202 0.186 2.880 0.999 -0.268 0.260 RESID 32 (S): 4.700 0.098 -0.339 1.371 -0.241 0.374 RESID 33 (T): -5.959 0.052 -1.559 -0.678 -1.474 -0.132 RESID 34 (N): -3.087 -0.092 -1.384 0.011 -1.089 -0.782 RESID 35 (S): -2.039 0.248 -0.332 -1.217 0.926 -0.210 RESID 36 (K): 1.448 -0.125 0.317 0.768 -1.477 0.157 RESID 37 (V): -2.224 0.132 0.341 0.440 0.668 -0.230 RESID 38 (S): 0.676 -0.022 0.216 0.151 -0.873 -0.189 RESID 39 (G): -0.025 ----- ----- -1.547 ----- 0.192 RESID 40 (P): ----- 0.303 0.057 -1.673 2.334 ----- RESID 41 (I): 1.864 0.325 ----- -0.937 2.022 0.471 RESID 42 (P): ----- 0.228 -0.334 -0.205 -0.056 ----- RESID 43 (L): -3.663 -0.006 ----- 0.136 0.286 -0.825 RESID 44 (P): ----- -0.076 0.397 0.831 -0.072 ----- RESID 45 (T): 3.079 -0.297 ----- 1.308 -0.640 0.192 RESID 46 (E): ----- ----- 0.216 ----- -6.954 ----- RESID 47 (S): 0.174 0.867 ----- -5.008 2.255 -1.336 RESID 48 (R): ----- -0.934 -1.106 2.481 -4.448 ----- RESID 49 (V): -1.317 -0.665 0.538 1.621 -1.703 -0.698 RESID 50 (H): 2.172 -0.222 1.694 0.430 0.848 -0.153 RESID 51 (K): -2.409 0.303 2.307 0.385 2.504 0.159 RESID 52 (R): 1.555 0.216 -0.202 -1.869 0.288 0.476 RESID 53 (L): -1.513 0.003 1.502 0.292 0.061 -0.324 RESID 54 (I): -1.543 -0.157 -1.041 1.220 3.020 0.266 RESID 55 (D): -1.496 0.729 0.446 0.226 0.496 -0.024 RESID 56 (I): -2.027 0.008 -0.654 -0.084 -1.791 0.240 RESID 57 (I): 1.780 -0.169 -0.787 0.657 -1.643 -0.610 RESID 58 (D): -0.645 0.064 ----- 0.305 -1.270 0.266 RESID 59 (P): ----- 0.033 0.235 -0.797 -0.865 ----- RESID 60 (S): -1.709 -0.072 ----- 0.292 -0.230 -0.327 RESID 61 (P): ----- -0.049 ----- 1.168 0.198 ----- RESID 62 (K): ----- 0.038 0.663 -0.853 0.791 ----- RESID 63 (T): 2.985 -0.288 -0.683 0.531 -0.107 0.459 RESID 64 (I): -2.618 -0.189 -0.663 -0.043 -0.837 0.377 RESID 65 (D): -1.813 -0.100 -0.931 0.548 2.115 -0.043 RESID 66 (A): -3.799 -0.193 1.408 0.135 0.091 0.033 RESID 67 (L): -1.917 -0.070 -0.116 -0.316 0.297 0.181 RESID 68 (M): -1.677 0.108 -1.512 -1.154 -0.242 -0.105 RESID 69 (R): -1.904 0.163 -0.599 -2.323 -0.099 -0.306 RESID 70 (I): -0.071 -0.193 ----- 1.611 -0.109 -0.524 RESID 71 (N): ----- -0.083 -1.096 0.626 -0.684 ----- RESID 72 (L): 4.025 0.071 ----- -0.904 0.608 0.267 RESID 73 (P): ----- -0.024 -0.139 -0.162 0.027 ----- RESID 74 (A): -0.315 0.077 -0.336 0.441 -0.476 -0.065 RESID 75 (G): -2.244 ----- 0.830 -0.288 ----- -0.137 RESID 76 (V): 1.714 -0.533 -0.085 0.439 -2.384 0.139 RESID 77 (D): 3.951 0.062 1.051 1.181 -0.909 0.863 RESID 78 (V): 5.855 -0.408 -0.237 0.465 -1.423 0.231 RESID 79 (E): 3.574 ----- ----- -0.203 1.990 0.521 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 66 Average Difference: 0.125 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 79 Average Difference: -0.016 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 65 Average Difference: 0.059 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 76 Average Difference: -0.065 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 73 Average Difference: 0.104 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 66 Average Difference: 0.020 +/- 0.436 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): C 174.400 174.400 173.273 1.127 RESID 3 (G): CA 45.570 45.570 44.053 1.517 RESID 4 (G): N 109.110 109.110 107.342 1.768 RESID 4 (G): C 174.070 174.070 174.230 -0.160 RESID 4 (G): CA 45.410 45.410 45.324 0.086 RESID 4 (G): H 8.380 8.380 8.519 -0.139 RESID 5 (Q): N 119.810 119.810 119.663 0.147 RESID 5 (Q): HA 4.470 4.470 4.625 -0.155 RESID 5 (Q): C 174.980 174.980 174.956 0.024 RESID 5 (Q): CA 56.300 56.300 54.712 1.589 RESID 5 (Q): CB 30.080 30.080 30.805 -0.726 RESID 5 (Q): H 8.280 8.280 8.202 0.078 RESID 6 (K): N 120.240 120.240 120.756 -0.516 RESID 6 (K): HA 5.080 5.080 4.938 0.142 RESID 6 (K): C 175.110 175.110 175.305 -0.195 RESID 6 (K): CA 55.330 55.330 55.354 -0.024 RESID 6 (K): CB 35.450 35.450 34.455 0.996 RESID 6 (K): H 8.080 8.080 8.352 -0.272 RESID 7 (I): N 120.690 120.690 121.811 -1.121 RESID 7 (I): HA 4.540 4.540 4.409 0.131 RESID 7 (I): C 173.880 173.880 174.888 -1.008 RESID 7 (I): CA 60.520 60.520 59.849 0.671 RESID 7 (I): CB 40.830 40.830 40.525 0.305 RESID 7 (I): H 8.770 8.770 8.443 0.327 RESID 8 (R): N 127.060 127.060 124.767 2.293 RESID 8 (R): HA 5.330 5.330 5.405 -0.075 RESID 8 (R): C 174.690 174.690 175.356 -0.666 RESID 8 (R): CA 55.070 55.070 54.514 0.556 RESID 8 (R): CB 32.370 32.370 33.599 -1.229 RESID 8 (R): H 8.480 8.480 8.491 -0.011 RESID 9 (I): N 127.670 127.670 123.631 4.039 RESID 9 (I): HA 4.800 4.800 4.397 0.403 RESID 9 (I): C 174.380 174.380 174.931 -0.551 RESID 9 (I): CA 60.240 60.240 60.156 0.084 RESID 9 (I): CB 39.860 39.860 41.318 -1.458 RESID 9 (I): H 9.540 9.540 8.775 0.765 RESID 10 (K): N 127.240 127.240 128.175 -0.935 RESID 10 (K): HA 5.220 5.220 5.007 0.213 RESID 10 (K): C 175.130 175.130 175.313 -0.183 RESID 10 (K): CA 54.760 54.760 55.258 -0.498 RESID 10 (K): CB 34.940 34.940 33.892 1.048 RESID 10 (K): H 9.050 9.050 8.634 0.416 RESID 11 (L): N 124.480 124.480 128.052 -3.572 RESID 11 (L): HA 5.450 5.450 5.122 0.328 RESID 11 (L): C 176.000 176.000 176.036 -0.036 RESID 11 (L): CA 53.320 53.320 53.623 -0.303 RESID 11 (L): CB 46.960 46.960 43.261 3.699 RESID 11 (L): H 8.790 8.790 9.252 -0.462 RESID 12 (K): N 119.690 119.690 123.288 -3.598 RESID 12 (K): HA 5.570 5.570 5.387 0.183 RESID 12 (K): C 174.610 174.610 175.011 -0.401 RESID 12 (K): CA 54.600 54.600 54.838 -0.238 RESID 12 (K): CB 36.480 36.480 35.966 0.514 RESID 12 (K): H 8.550 8.550 8.753 -0.203 RESID 13 (A): N 120.780 120.780 126.044 -5.264 RESID 13 (A): HA 4.720 4.720 4.792 -0.072 RESID 13 (A): C 176.120 176.120 176.030 0.090 RESID 13 (A): CA 52.230 52.230 51.885 0.345 RESID 13 (A): CB 24.780 24.780 21.826 2.954 RESID 13 (A): H 8.740 8.740 8.565 0.175 RESID 14 (Y): N 117.810 117.810 123.275 -5.465 RESID 14 (Y): HA 4.920 4.920 4.293 0.627 RESID 14 (Y): C 175.960 175.960 175.673 0.287 RESID 14 (Y): CA 59.790 59.790 61.899 -2.109 RESID 14 (Y): CB 38.840 38.840 39.097 -0.258 RESID 14 (Y): H 8.670 8.670 9.132 -0.462 RESID 15 (D): N 118.650 118.650 116.691 1.959 RESID 15 (D): HA 4.890 4.890 4.795 0.095 RESID 15 (D): C 175.980 175.980 176.986 -1.006 RESID 15 (D): CA 52.830 52.830 54.237 -1.407 RESID 15 (D): CB 42.420 42.420 41.544 0.876 RESID 15 (D): H 7.390 7.390 8.303 -0.913 RESID 16 (H): N 124.080 124.080 122.892 1.188 RESID 16 (H): HA 3.830 3.830 4.290 -0.460 RESID 16 (H): C 176.000 176.000 176.298 -0.298 RESID 16 (H): CA 59.190 59.190 59.276 -0.086 RESID 16 (H): CB 29.030 29.030 29.101 -0.071 RESID 16 (H): H 8.190 8.190 8.589 -0.399 RESID 17 (E): N 121.830 121.830 119.460 2.370 RESID 17 (E): HA 4.040 4.040 3.864 0.176 RESID 17 (E): C 179.540 179.540 178.786 0.754 RESID 17 (E): CA 59.520 59.520 59.240 0.280 RESID 17 (E): CB 29.020 29.020 28.753 0.267 RESID 17 (E): H 7.740 7.740 7.974 -0.234 RESID 18 (L): N 121.120 121.120 118.837 2.283 RESID 18 (L): HA 4.030 4.030 4.101 -0.071 RESID 18 (L): C 180.600 180.600 179.165 1.435 RESID 18 (L): CA 57.050 57.050 57.247 -0.197 RESID 18 (L): CB 42.390 42.390 41.624 0.766 RESID 18 (L): H 7.510 7.510 7.908 -0.398 RESID 19 (L): N 121.190 121.190 119.881 1.309 RESID 19 (L): HA 3.750 3.750 4.064 -0.314 RESID 19 (L): C 177.580 177.580 179.388 -1.808 RESID 19 (L): CA 57.950 57.950 57.490 0.459 RESID 19 (L): CB 42.100 42.100 41.492 0.608 RESID 19 (L): H 7.780 7.780 7.373 0.407 RESID 20 (D): N 119.750 119.750 119.625 0.125 RESID 20 (D): HA 4.490 4.490 4.349 0.141 RESID 20 (D): C 179.450 179.450 178.385 1.065 RESID 20 (D): CA 58.070 58.070 57.662 0.408 RESID 20 (D): CB 40.130 40.130 40.690 -0.560 RESID 20 (D): H 8.150 8.150 7.969 0.181 RESID 21 (E): N 120.710 120.710 119.739 0.971 RESID 21 (E): HA 4.080 4.080 4.017 0.063 RESID 21 (E): C 179.370 179.370 178.788 0.582 RESID 21 (E): CA 59.210 59.210 59.612 -0.403 RESID 21 (E): CB 29.650 29.650 29.791 -0.141 RESID 21 (E): H 8.050 8.050 7.997 0.053 RESID 22 (S): N 116.150 116.150 115.284 0.866 RESID 22 (S): HA 4.090 4.090 4.201 -0.111 RESID 22 (S): C 175.000 175.000 176.804 -1.804 RESID 22 (S): CA 62.900 62.900 61.200 1.700 RESID 22 (S): CB 62.900 62.900 63.194 -0.293 RESID 22 (S): H 7.950 7.950 8.106 -0.156 RESID 23 (A): N 123.240 123.240 124.771 -1.531 RESID 23 (A): HA 3.760 3.760 4.123 -0.363 RESID 23 (A): C 178.540 178.540 179.251 -0.711 RESID 23 (A): CA 55.190 55.190 54.892 0.298 RESID 23 (A): CB 17.870 17.870 18.206 -0.336 RESID 23 (A): H 8.560 8.560 8.264 0.296 RESID 24 (K): N 116.780 116.780 119.132 -2.352 RESID 24 (K): HA 3.840 3.840 3.955 -0.115 RESID 24 (K): C 178.720 178.720 178.756 -0.036 RESID 24 (K): CA 59.940 59.940 59.839 0.101 RESID 24 (K): CB 32.250 32.250 32.314 -0.064 RESID 24 (K): H 7.750 7.750 8.037 -0.287 RESID 25 (K): N 118.950 118.950 119.123 -0.173 RESID 25 (K): HA 4.040 4.040 4.043 -0.003 RESID 25 (K): C 178.720 178.720 179.119 -0.399 RESID 25 (K): CA 59.000 59.000 59.582 -0.582 RESID 25 (K): CB 32.120 32.120 32.341 -0.221 RESID 25 (K): H 7.580 7.580 7.695 -0.115 RESID 26 (I): N 118.310 118.310 119.894 -1.584 RESID 26 (I): HA 3.470 3.470 3.841 -0.371 RESID 26 (I): CA 65.060 65.060 63.371 1.689 RESID 26 (I): CB 36.720 36.720 36.581 0.139 RESID 26 (I): H 7.610 7.610 7.754 -0.144 RESID 27 (V): N 118.900 118.900 121.038 -2.138 RESID 27 (V): HA 3.390 3.390 3.533 -0.143 RESID 27 (V): C 177.550 177.550 177.871 -0.321 RESID 27 (V): CA 67.630 67.630 67.829 -0.199 RESID 27 (V): CB 31.420 31.420 31.392 0.028 RESID 27 (V): H 7.950 7.950 8.646 -0.696 RESID 28 (E): N 118.800 118.800 120.475 -1.675 RESID 28 (E): HA 3.980 3.980 4.001 -0.021 RESID 28 (E): C 180.130 180.130 178.976 1.154 RESID 28 (E): CA 59.740 59.740 60.001 -0.261 RESID 28 (E): CB 29.380 29.380 29.775 -0.395 RESID 28 (E): H 8.180 8.180 8.211 -0.031 RESID 29 (V): N 120.730 120.730 119.423 1.307 RESID 29 (V): HA 3.710 3.710 3.777 -0.067 RESID 29 (V): C 179.240 179.240 178.435 0.805 RESID 29 (V): CA 66.290 66.290 65.197 1.093 RESID 29 (V): CB 31.420 31.420 31.002 0.418 RESID 29 (V): H 8.120 8.120 8.125 -0.005 RESID 30 (A): N 123.770 123.770 122.479 1.291 RESID 30 (A): HA 3.880 3.880 3.956 -0.076 RESID 30 (A): C 179.630 179.630 179.255 0.375 RESID 30 (A): CA 55.560 55.560 55.443 0.117 RESID 30 (A): CB 18.000 18.000 18.236 -0.236 RESID 30 (A): H 8.310 8.310 8.709 -0.399 RESID 31 (K): N 118.260 118.260 118.419 -0.159 RESID 31 (K): HA 4.200 4.200 4.009 0.191 RESID 31 (K): C 180.710 180.710 178.287 2.423 RESID 31 (K): CA 59.910 59.910 59.022 0.888 RESID 31 (K): CB 32.270 32.270 32.383 -0.113 RESID 31 (K): H 8.710 8.710 8.351 0.359 RESID 32 (S): N 115.760 115.760 111.394 4.366 RESID 32 (S): HA 4.380 4.380 4.290 0.090 RESID 32 (S): C 175.120 175.120 175.201 -0.081 RESID 32 (S): CA 61.300 61.300 60.255 1.044 RESID 32 (S): CB 63.220 63.220 63.249 -0.029 RESID 32 (S): H 8.310 8.310 7.770 0.540 RESID 33 (T): N 108.990 108.990 114.112 -5.122 RESID 33 (T): HA 4.490 4.490 4.377 0.113 RESID 33 (T): C 173.390 173.390 174.669 -1.279 RESID 33 (T): CA 60.910 60.910 61.454 -0.544 RESID 33 (T): CB 68.860 68.860 70.540 -1.680 RESID 33 (T): H 7.330 7.330 7.604 -0.274 RESID 34 (N): N 115.250 115.250 118.147 -2.897 RESID 34 (N): HA 4.450 4.450 4.537 -0.087 RESID 34 (N): C 174.490 174.490 175.964 -1.474 RESID 34 (N): CA 54.800 54.800 54.532 0.268 RESID 34 (N): CB 37.160 37.160 38.416 -1.256 RESID 34 (N): H 7.910 7.910 8.648 -0.738 RESID 35 (S): N 113.160 113.160 115.633 -2.473 RESID 35 (S): HA 4.830 4.830 4.585 0.245 RESID 35 (S): C 173.250 173.250 173.561 -0.311 RESID 35 (S): CA 58.550 58.550 58.825 -0.275 RESID 35 (S): CB 64.910 64.910 64.138 0.772 RESID 35 (S): H 7.800 7.800 7.757 0.043 RESID 36 (K): N 123.770 123.770 124.790 -1.020 RESID 36 (K): HA 4.420 4.420 4.605 -0.185 RESID 36 (K): C 175.270 175.270 175.086 0.184 RESID 36 (K): CA 56.290 56.290 55.325 0.965 RESID 36 (K): CB 33.390 33.390 35.428 -2.038 RESID 36 (K): H 8.390 8.390 8.592 -0.202 RESID 37 (V): N 119.710 119.710 121.254 -1.544 RESID 37 (V): HA 5.010 5.010 4.820 0.190 RESID 37 (V): C 175.120 175.120 175.179 -0.059 RESID 37 (V): CA 59.800 59.800 61.226 -1.426 RESID 37 (V): CB 35.260 35.260 34.535 0.725 RESID 37 (V): H 8.130 8.130 8.362 -0.232 RESID 38 (S): N 121.650 121.650 120.722 0.928 RESID 38 (S): HA 4.810 4.810 4.837 -0.027 RESID 38 (S): C 173.290 173.290 173.222 0.068 RESID 38 (S): CA 56.930 56.930 56.616 0.314 RESID 38 (S): CB 64.420 64.420 64.879 -0.459 RESID 38 (S): H 9.060 9.060 9.135 -0.075 RESID 39 (G): N 112.740 112.740 111.999 0.741 RESID 39 (G): CA 43.180 43.180 44.595 -1.415 RESID 39 (G): H 8.430 8.430 8.174 0.256 RESID 40 (P): HA 4.760 4.760 4.470 0.290 RESID 40 (P): C 175.760 175.760 175.672 0.088 RESID 40 (P): CA 61.350 61.350 63.071 -1.720 RESID 40 (P): CB 34.780 34.780 32.633 2.147 RESID 41 (I): N 125.440 125.440 123.409 2.031 RESID 41 (I): HA 4.750 4.750 4.422 0.328 RESID 41 (I): CA 57.700 57.700 58.602 -0.902 RESID 41 (I): CB 40.570 40.570 38.605 1.966 RESID 41 (I): H 9.560 9.560 9.064 0.496 RESID 42 (P): HA 4.820 4.820 4.499 0.321 RESID 42 (P): C 175.600 175.600 175.907 -0.307 RESID 42 (P): CA 62.720 62.720 62.904 -0.184 RESID 42 (P): CB 31.740 31.740 31.708 0.032 RESID 43 (L): N 123.010 123.010 126.582 -3.572 RESID 43 (L): HA 4.830 4.830 4.843 -0.013 RESID 43 (L): CA 51.960 51.960 51.789 0.171 RESID 43 (L): CB 42.460 42.460 42.321 0.139 RESID 43 (L): H 7.230 7.230 8.000 -0.770 RESID 44 (P): HA 4.370 4.370 4.515 -0.145 RESID 44 (P): C 176.620 176.620 175.701 0.919 RESID 44 (P): CA 63.660 63.660 62.738 0.922 RESID 44 (P): CB 31.780 31.780 31.876 -0.096 RESID 45 (T): N 121.280 121.280 112.246 9.034 RESID 45 (T): HA 4.380 4.380 4.628 -0.248 RESID 45 (T): CA 63.240 63.240 60.267 2.973 RESID 45 (T): CB 69.520 69.520 71.371 -1.851 RESID 45 (T): H 8.360 8.360 7.922 0.438 RESID 46 (E): C 176.830 176.830 176.416 0.414 RESID 46 (E): CB 24.950 24.950 32.134 -7.184 RESID 47 (S): N 121.430 121.430 119.104 2.326 RESID 47 (S): HA 4.910 4.910 3.989 0.921 RESID 47 (S): CA 55.810 55.810 60.764 -4.954 RESID 47 (S): CB 64.100 64.100 62.971 1.129 RESID 47 (S): H 7.820 7.820 8.954 -1.134 RESID 48 (R): HA 3.650 3.650 4.312 -0.662 RESID 48 (R): C 173.650 173.650 173.821 -0.171 RESID 48 (R): CA 58.000 58.000 55.309 2.691 RESID 48 (R): CB 28.170 28.170 31.846 -3.676 RESID 49 (V): N 119.480 119.480 119.935 -0.455 RESID 49 (V): HA 3.530 3.530 4.127 -0.597 RESID 49 (V): C 174.680 174.680 174.064 0.616 RESID 49 (V): CA 62.880 62.880 61.414 1.466 RESID 49 (V): CB 32.030 32.030 34.903 -2.873 RESID 49 (V): H 7.700 7.700 7.927 -0.227 RESID 50 (H): N 128.530 128.530 126.277 2.253 RESID 50 (H): HA 4.720 4.720 4.889 -0.169 RESID 50 (H): C 175.470 175.470 174.114 1.356 RESID 50 (H): CA 55.380 55.380 55.353 0.027 RESID 50 (H): CB 32.950 32.950 32.291 0.659 RESID 50 (H): H 8.350 8.350 8.432 -0.082 RESID 51 (K): N 117.460 117.460 120.305 -2.845 RESID 51 (K): HA 5.770 5.770 5.610 0.160 RESID 51 (K): C 177.900 177.900 175.500 2.400 RESID 51 (K): CA 55.210 55.210 55.144 0.066 RESID 51 (K): CB 39.360 39.360 36.478 2.882 RESID 51 (K): H 8.940 8.940 8.773 0.167 RESID 52 (R): N 120.830 120.830 120.490 0.340 RESID 52 (R): HA 5.240 5.240 5.079 0.161 RESID 52 (R): C 173.860 173.860 174.044 -0.184 RESID 52 (R): CA 53.070 53.070 54.842 -1.772 RESID 52 (R): CB 34.830 34.830 34.616 0.214 RESID 52 (R): H 8.990 8.990 9.140 -0.150 RESID 53 (L): N 122.250 122.250 123.491 -1.241 RESID 53 (L): HA 5.440 5.440 5.528 -0.088 RESID 53 (L): C 176.140 176.140 174.685 1.455 RESID 53 (L): CA 53.800 53.800 53.427 0.373 RESID 53 (L): CB 46.410 46.410 46.567 -0.157 RESID 53 (L): H 8.880 8.880 9.097 -0.217 RESID 54 (I): N 124.790 124.790 126.153 -1.363 RESID 54 (I): HA 4.420 4.420 4.615 -0.195 RESID 54 (I): C 173.160 173.160 174.527 -1.367 RESID 54 (I): CA 61.420 61.420 60.176 1.244 RESID 54 (I): CB 43.480 43.480 40.677 2.803 RESID 54 (I): H 9.280 9.280 9.017 0.263 RESID 55 (D): N 126.260 126.260 127.898 -1.638 RESID 55 (D): HA 5.800 5.800 5.130 0.670 RESID 55 (D): C 175.300 175.300 175.362 -0.062 RESID 55 (D): CA 53.120 53.120 53.285 -0.165 RESID 55 (D): CB 43.530 43.530 42.796 0.734 RESID 55 (D): H 8.560 8.560 8.733 -0.173 RESID 56 (I): N 122.260 122.260 121.765 0.495 RESID 56 (I): HA 4.620 4.620 4.751 -0.131 RESID 56 (I): C 174.610 174.610 175.217 -0.607 RESID 56 (I): CA 60.160 60.160 60.327 -0.167 RESID 56 (I): CB 38.520 38.520 40.733 -2.213 RESID 56 (I): H 9.100 9.100 8.701 0.399 RESID 57 (I): N 128.860 128.860 127.486 1.374 RESID 57 (I): HA 4.200 4.200 4.398 -0.198 RESID 57 (I): C 174.350 174.350 175.105 -0.755 RESID 57 (I): CA 60.810 60.810 60.039 0.771 RESID 57 (I): CB 39.300 39.300 40.891 -1.591 RESID 57 (I): H 8.480 8.480 9.110 -0.630 RESID 58 (D): N 122.140 122.140 122.565 -0.425 RESID 58 (D): HA 4.450 4.450 4.428 0.022 RESID 58 (D): CA 55.110 55.110 54.047 1.063 RESID 58 (D): CB 39.500 39.500 40.894 -1.394 RESID 58 (D): H 8.760 8.760 8.958 -0.198 RESID 59 (P): HA 4.430 4.430 4.462 -0.032 RESID 59 (P): C 176.690 176.690 176.459 0.231 RESID 59 (P): CA 62.260 62.260 62.807 -0.547 RESID 59 (P): CB 31.590 31.590 32.232 -0.642 RESID 60 (S): N 117.890 117.890 118.195 -0.305 RESID 60 (S): HA 4.920 4.920 4.919 0.001 RESID 60 (S): CA 56.020 56.020 55.816 0.204 RESID 60 (S): CB 64.140 64.140 64.133 0.007 RESID 60 (S): H 8.050 8.050 7.837 0.213 RESID 61 (P): HA 4.240 4.240 4.335 -0.095 RESID 61 (P): CA 66.000 66.000 64.740 1.260 RESID 61 (P): CB 32.100 32.100 31.983 0.117 RESID 62 (K): HA 4.150 4.150 4.164 -0.014 RESID 62 (K): C 179.040 179.040 178.816 0.224 RESID 62 (K): CA 58.690 58.690 59.527 -0.837 RESID 62 (K): CB 32.330 32.330 32.061 0.269 RESID 63 (T): N 118.760 118.760 116.698 2.062 RESID 63 (T): HA 3.880 3.880 4.086 -0.206 RESID 63 (T): C 175.480 175.480 176.112 -0.632 RESID 63 (T): CA 66.680 66.680 66.663 0.017 RESID 63 (T): CB 68.380 68.380 68.766 -0.386 RESID 63 (T): H 7.940 7.940 7.452 0.488 RESID 64 (I): N 119.800 119.800 122.077 -2.277 RESID 64 (I): HA 3.460 3.460 3.591 -0.131 RESID 64 (I): C 176.830 176.830 177.435 -0.605 RESID 64 (I): CA 65.180 65.180 65.291 -0.111 RESID 64 (I): CB 36.720 36.720 37.645 -0.925 RESID 64 (I): H 7.620 7.620 7.463 0.157 RESID 65 (D): N 118.090 118.090 120.071 -1.981 RESID 65 (D): HA 4.220 4.220 4.290 -0.070 RESID 65 (D): C 177.620 177.620 178.568 -0.948 RESID 65 (D): CA 57.910 57.910 57.413 0.497 RESID 65 (D): CB 42.150 42.150 40.024 2.126 RESID 65 (D): H 7.790 7.790 7.817 -0.027 RESID 66 (A): N 118.370 118.370 121.874 -3.504 RESID 66 (A): HA 3.950 3.950 4.102 -0.152 RESID 66 (A): C 181.140 181.140 179.680 1.460 RESID 66 (A): CA 54.970 54.970 54.846 0.124 RESID 66 (A): CB 18.670 18.670 18.515 0.155 RESID 66 (A): H 7.620 7.620 7.595 0.025 RESID 67 (L): N 118.030 118.030 119.452 -1.422 RESID 67 (L): HA 3.950 3.950 3.980 -0.030 RESID 67 (L): C 178.210 178.210 178.329 -0.119 RESID 67 (L): CA 57.420 57.420 57.867 -0.447 RESID 67 (L): CB 42.100 42.100 42.136 -0.036 RESID 67 (L): H 8.180 8.180 7.476 0.704 RESID 68 (M): N 114.280 114.280 115.850 -1.570 RESID 68 (M): HA 4.260 4.260 4.147 0.113 RESID 68 (M): C 177.050 177.050 178.467 -1.417 RESID 68 (M): CA 56.990 56.990 58.113 -1.123 RESID 68 (M): CB 32.390 32.390 32.658 -0.268 RESID 68 (M): H 7.770 7.770 7.725 0.045 RESID 69 (R): N 115.480 115.480 117.356 -1.876 RESID 69 (R): HA 4.410 4.410 4.254 0.156 RESID 69 (R): C 176.480 176.480 177.075 -0.595 RESID 69 (R): CA 55.560 55.560 57.852 -2.292 RESID 69 (R): CB 30.970 30.970 31.062 -0.092 RESID 69 (R): H 7.180 7.180 7.510 -0.330 RESID 70 (I): N 119.930 119.930 119.964 -0.034 RESID 70 (I): HA 3.930 3.930 4.130 -0.200 RESID 70 (I): CA 62.270 62.270 60.560 1.710 RESID 70 (I): CB 39.050 39.050 39.251 -0.201 RESID 70 (I): H 7.070 7.070 7.511 -0.441 RESID 71 (N): HA 4.860 4.860 4.873 -0.013 RESID 71 (N): C 174.190 174.190 175.191 -1.001 RESID 71 (N): CA 52.330 52.330 52.043 0.287 RESID 71 (N): CB 39.180 39.180 39.188 -0.008 RESID 72 (L): N 125.700 125.700 124.319 1.381 RESID 72 (L): HA 4.610 4.610 4.369 0.241 RESID 72 (L): CA 52.410 52.410 53.727 -1.317 RESID 72 (L): CB 41.670 41.670 42.514 -0.844 RESID 72 (L): H 8.440 8.440 8.332 0.108 RESID 73 (P): HA 4.420 4.420 4.476 -0.056 RESID 73 (P): C 176.110 176.110 176.080 0.030 RESID 73 (P): CA 62.240 62.240 62.625 -0.385 RESID 73 (P): CB 32.450 32.450 32.252 0.199 RESID 74 (A): N 123.290 123.290 124.526 -1.236 RESID 74 (A): HA 4.170 4.170 4.192 -0.022 RESID 74 (A): C 178.430 178.430 178.400 0.030 RESID 74 (A): CA 53.550 53.550 52.973 0.577 RESID 74 (A): CB 18.300 18.300 19.136 -0.836 RESID 74 (A): H 8.160 8.160 8.232 -0.072 RESID 75 (G): N 106.750 106.750 109.547 -2.797 RESID 75 (G): C 174.140 174.140 173.278 0.862 RESID 75 (G): CA 45.020 45.020 44.961 0.059 RESID 75 (G): H 8.420 8.420 8.684 -0.264 RESID 76 (V): N 120.550 120.550 118.707 1.843 RESID 76 (V): HA 4.660 4.660 4.744 -0.084 RESID 76 (V): C 174.120 174.120 174.344 -0.224 RESID 76 (V): CA 61.070 61.070 60.696 0.374 RESID 76 (V): CB 32.960 32.960 34.664 -1.704 RESID 76 (V): H 7.460 7.460 7.419 0.041 RESID 77 (D): N 128.070 128.070 126.847 1.223 RESID 77 (D): HA 4.970 4.970 5.069 -0.099 RESID 77 (D): C 175.020 175.020 174.823 0.197 RESID 77 (D): CA 53.550 53.550 52.880 0.670 RESID 77 (D): CB 43.840 43.840 43.305 0.535 RESID 77 (D): H 8.950 8.950 8.915 0.035 RESID 78 (V): N 122.000 122.000 116.856 5.144 RESID 78 (V): HA 4.850 4.850 5.191 -0.341 RESID 78 (V): C 174.280 174.280 174.700 -0.420 RESID 78 (V): CA 60.720 60.720 58.957 1.763 RESID 78 (V): CB 34.600 34.600 34.892 -0.292 RESID 78 (V): H 8.460 8.460 8.252 0.208 RESID 79 (E): N 127.380 127.380 125.085 2.295 RESID 79 (E): CA 54.800 54.800 55.375 -0.575 RESID 79 (E): CB 33.610 33.610 31.606 2.004 RESID 79 (E): H 8.820 8.820 8.292 0.528 N HA C CA CB H RESID 4 (G): 1.768 ----- -0.160 0.086 ----- -0.139 RESID 5 (Q): 0.147 -0.155 0.024 1.589 -0.726 0.078 RESID 6 (K): -0.516 0.142 -0.195 -0.024 0.996 -0.272 RESID 7 (I): -1.121 0.131 -1.008 0.671 0.305 0.327 RESID 8 (R): 2.293 -0.075 -0.666 0.556 -1.229 -0.011 RESID 9 (I): 4.039 0.403 -0.551 0.084 -1.458 0.765 RESID 10 (K): -0.935 0.213 -0.183 -0.498 1.048 0.416 RESID 11 (L): -3.572 0.328 -0.036 -0.303 3.699 -0.462 RESID 12 (K): -3.598 0.183 -0.401 -0.238 0.514 -0.203 RESID 13 (A): -5.264 -0.072 0.090 0.345 2.954 0.175 RESID 14 (Y): -5.465 0.627 0.287 -2.109 -0.258 -0.462 RESID 15 (D): 1.959 0.095 -1.006 -1.407 0.876 -0.913 RESID 16 (H): 1.188 -0.460 -0.298 -0.086 -0.071 -0.399 RESID 17 (E): 2.370 0.176 0.754 0.280 0.267 -0.234 RESID 18 (L): 2.283 -0.071 1.435 -0.197 0.766 -0.398 RESID 19 (L): 1.309 -0.314 -1.808 0.459 0.608 0.407 RESID 20 (D): 0.125 0.141 1.065 0.408 -0.560 0.181 RESID 21 (E): 0.971 0.063 0.582 -0.403 -0.141 0.053 RESID 22 (S): 0.866 -0.111 -1.804 1.700 -0.293 -0.156 RESID 23 (A): -1.531 -0.363 -0.711 0.298 -0.336 0.296 RESID 24 (K): -2.352 -0.115 -0.036 0.101 -0.064 -0.287 RESID 25 (K): -0.173 -0.003 -0.399 -0.582 -0.221 -0.115 RESID 26 (I): -1.584 -0.371 ----- 1.689 0.139 -0.144 RESID 27 (V): -2.138 -0.143 -0.321 -0.199 0.028 -0.696 RESID 28 (E): -1.675 -0.021 1.154 -0.261 -0.395 -0.031 RESID 29 (V): 1.307 -0.067 0.805 1.093 0.418 -0.005 RESID 30 (A): 1.291 -0.076 0.375 0.117 -0.236 -0.399 RESID 31 (K): -0.159 0.191 2.423 0.888 -0.113 0.359 RESID 32 (S): 4.366 0.090 -0.081 1.044 -0.029 0.540 RESID 33 (T): -5.122 0.113 -1.279 -0.544 -1.680 -0.274 RESID 34 (N): -2.897 -0.087 -1.474 0.268 -1.256 -0.738 RESID 35 (S): -2.473 0.245 -0.311 -0.275 0.772 0.043 RESID 36 (K): -1.020 -0.185 0.184 0.965 -2.038 -0.202 RESID 37 (V): -1.544 0.190 -0.059 -1.426 0.725 -0.232 RESID 38 (S): 0.928 -0.027 0.068 0.314 -0.459 -0.075 RESID 39 (G): 0.741 ----- ----- -1.415 ----- 0.256 RESID 40 (P): ----- 0.290 0.088 -1.720 2.147 ----- RESID 41 (I): 2.031 0.328 ----- -0.902 1.966 0.496 RESID 42 (P): ----- 0.321 -0.307 -0.184 0.032 ----- RESID 43 (L): -3.572 -0.013 ----- 0.171 0.139 -0.770 RESID 44 (P): ----- -0.145 0.919 0.922 -0.096 ----- RESID 45 (T): 9.034 -0.248 ----- 2.973 -1.851 0.438 RESID 46 (E): ----- ----- 0.414 ----- -7.184 ----- RESID 47 (S): 2.326 0.921 ----- -4.954 1.129 -1.134 RESID 48 (R): ----- -0.662 -0.171 2.691 -3.676 ----- RESID 49 (V): -0.455 -0.597 0.616 1.466 -2.873 -0.227 RESID 50 (H): 2.253 -0.169 1.356 0.027 0.659 -0.082 RESID 51 (K): -2.845 0.160 2.400 0.066 2.882 0.167 RESID 52 (R): 0.340 0.161 -0.184 -1.772 0.214 -0.150 RESID 53 (L): -1.241 -0.088 1.455 0.373 -0.157 -0.217 RESID 54 (I): -1.363 -0.195 -1.367 1.244 2.803 0.263 RESID 55 (D): -1.638 0.670 -0.062 -0.165 0.734 -0.173 RESID 56 (I): 0.495 -0.131 -0.607 -0.167 -2.213 0.399 RESID 57 (I): 1.374 -0.198 -0.755 0.771 -1.591 -0.630 RESID 58 (D): -0.425 0.022 ----- 1.063 -1.394 -0.198 RESID 59 (P): ----- -0.032 0.231 -0.547 -0.642 ----- RESID 60 (S): -0.305 0.001 ----- 0.204 0.007 0.213 RESID 61 (P): ----- -0.095 ----- 1.260 0.117 ----- RESID 62 (K): ----- -0.014 0.224 -0.837 0.269 ----- RESID 63 (T): 2.062 -0.206 -0.632 0.017 -0.386 0.488 RESID 64 (I): -2.277 -0.131 -0.605 -0.111 -0.925 0.157 RESID 65 (D): -1.981 -0.070 -0.948 0.497 2.126 -0.027 RESID 66 (A): -3.504 -0.152 1.460 0.124 0.155 0.025 RESID 67 (L): -1.422 -0.030 -0.119 -0.447 -0.036 0.704 RESID 68 (M): -1.570 0.113 -1.417 -1.123 -0.268 0.045 RESID 69 (R): -1.876 0.156 -0.595 -2.292 -0.092 -0.330 RESID 70 (I): -0.034 -0.200 ----- 1.710 -0.201 -0.441 RESID 71 (N): ----- -0.013 -1.001 0.287 -0.008 ----- RESID 72 (L): 1.381 0.241 ----- -1.317 -0.844 0.108 RESID 73 (P): ----- -0.056 0.030 -0.385 0.199 ----- RESID 74 (A): -1.236 -0.022 0.030 0.577 -0.836 -0.072 RESID 75 (G): -2.797 ----- 0.862 0.059 ----- -0.264 RESID 76 (V): 1.843 -0.084 -0.224 0.374 -1.704 0.041 RESID 77 (D): 1.223 -0.099 0.197 0.670 0.535 0.035 RESID 78 (V): 5.144 -0.341 -0.420 1.763 -0.292 0.208 RESID 79 (E): 2.295 ----- ----- -0.575 2.004 0.528 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 66 Average Difference: 0.181 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 79 Average Difference: -0.006 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 65 Average Difference: 0.024 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 76 Average Difference: -0.083 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 73 Average Difference: 0.090 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 66 Average Difference: 0.051 +/- 0.382 ppm