For BMRB entry 18720: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.836 -0.876 RESID 2 (A): C 177.620 177.620 176.882 0.738 RESID 2 (A): CA 52.910 52.910 51.586 1.324 RESID 2 (A): CB 19.050 19.050 19.951 -0.901 RESID 3 (D): N 119.570 119.570 121.949 -2.379 RESID 3 (D): C 177.150 177.150 177.264 -0.114 RESID 3 (D): CA 54.800 54.800 53.952 0.848 RESID 3 (D): CB 41.610 41.610 41.936 -0.326 RESID 4 (E): N 123.110 123.110 123.355 -0.245 RESID 4 (E): C 177.710 177.710 178.119 -0.409 RESID 4 (E): CA 58.390 58.390 59.281 -0.891 RESID 4 (E): CB 29.800 29.800 29.811 -0.011 RESID 5 (S): N 116.020 116.020 114.970 1.050 RESID 5 (S): CA 60.870 60.870 61.128 -0.258 RESID 5 (S): CB 62.940 62.940 62.685 0.255 RESID 6 (I): N 123.790 123.790 122.400 1.390 RESID 6 (I): C 178.180 178.180 178.064 0.116 RESID 6 (I): CA 63.670 63.670 63.203 0.467 RESID 6 (I): CB 37.660 37.660 36.672 0.988 RESID 7 (T): N 117.450 117.450 117.092 0.358 RESID 7 (T): C 176.030 176.030 176.777 -0.747 RESID 7 (T): CA 66.370 66.370 66.720 -0.350 RESID 7 (T): CB 68.640 68.640 68.565 0.075 RESID 8 (R): N 120.770 120.770 121.485 -0.715 RESID 8 (R): C 179.040 179.040 178.327 0.713 RESID 8 (R): CA 59.390 59.390 59.899 -0.509 RESID 8 (R): CB 29.990 29.990 30.155 -0.166 RESID 9 (M): N 119.840 119.840 117.382 2.458 RESID 9 (M): C 178.760 178.760 178.606 0.154 RESID 9 (M): CA 58.240 58.240 57.912 0.328 RESID 9 (M): CB 31.970 31.970 31.418 0.552 RESID 10 (N): N 120.190 120.190 119.027 1.163 RESID 10 (N): C 176.660 176.660 177.792 -1.132 RESID 10 (N): CA 55.640 55.640 56.219 -0.579 RESID 10 (N): CB 38.310 38.310 38.507 -0.197 RESID 11 (L): N 121.490 121.490 120.823 0.667 RESID 11 (L): C 177.690 177.690 177.787 -0.097 RESID 11 (L): CA 57.390 57.390 57.639 -0.249 RESID 11 (L): CB 40.980 40.980 41.626 -0.646 RESID 12 (A): N 120.380 120.380 121.783 -1.403 RESID 12 (A): C 179.910 179.910 179.422 0.488 RESID 12 (A): CA 54.890 54.890 55.111 -0.221 RESID 12 (A): CB 17.560 17.560 17.902 -0.342 RESID 13 (A): N 119.960 119.960 121.108 -1.148 RESID 13 (A): C 179.740 179.740 180.017 -0.277 RESID 13 (A): CA 54.830 54.830 54.655 0.175 RESID 13 (A): CB 17.520 17.520 18.250 -0.730 RESID 14 (I): N 118.040 118.040 119.770 -1.730 RESID 14 (I): C 178.220 178.220 177.714 0.506 RESID 14 (I): CA 64.360 64.360 65.114 -0.754 RESID 14 (I): CB 37.140 37.140 37.281 -0.141 RESID 15 (K): N 118.740 118.740 117.552 1.188 RESID 15 (K): C 177.440 177.440 178.810 -1.370 RESID 15 (K): CA 57.820 57.820 58.702 -0.882 RESID 15 (K): CB 32.890 32.890 31.863 1.027 RESID 16 (K): N 115.750 115.750 119.288 -3.538 RESID 16 (K): C 177.060 177.060 177.587 -0.527 RESID 16 (K): CA 58.560 58.560 58.776 -0.215 RESID 16 (K): CB 32.590 32.590 32.441 0.149 RESID 17 (I): N 115.830 115.830 114.563 1.267 RESID 17 (I): C 175.500 175.500 176.158 -0.658 RESID 17 (I): CA 60.440 60.440 61.501 -1.061 RESID 17 (I): CB 38.960 38.960 38.813 0.146 RESID 18 (D): N 119.320 119.320 122.022 -2.702 RESID 18 (D): CA 49.740 49.740 50.432 -0.692 RESID 18 (D): CB 40.710 40.710 41.958 -1.248 RESID 19 (P): CA 63.600 63.600 64.207 -0.607 RESID 19 (P): CB 32.010 32.010 31.806 0.204 RESID 20 (Y): N 115.540 115.540 114.394 1.146 RESID 20 (Y): C 175.350 175.350 174.109 1.241 RESID 20 (Y): CA 57.810 57.810 54.402 3.408 RESID 20 (Y): CB 37.140 37.140 36.785 0.355 RESID 21 (A): N 122.720 122.720 122.817 -0.097 RESID 21 (A): C 175.410 175.410 175.733 -0.323 RESID 21 (A): CA 54.330 54.330 51.023 3.307 RESID 21 (A): CB 20.690 20.690 19.221 1.469 RESID 22 (K): N 121.370 121.370 124.681 -3.311 RESID 22 (K): C 175.400 175.400 176.439 -1.039 RESID 22 (K): CA 56.820 56.820 56.892 -0.072 RESID 22 (K): CB 35.860 35.860 34.231 1.629 RESID 23 (E): N 113.820 113.820 119.192 -5.372 RESID 23 (E): C 174.470 174.470 174.661 -0.191 RESID 23 (E): CA 55.330 55.330 54.936 0.394 RESID 23 (E): CB 33.040 33.040 32.905 0.135 RESID 24 (I): N 125.650 125.650 124.335 1.315 RESID 24 (I): C 175.360 175.360 176.372 -1.012 RESID 24 (I): CA 62.770 62.770 61.440 1.330 RESID 24 (I): CB 38.610 38.610 39.403 -0.793 RESID 25 (V): N 127.290 127.290 127.172 0.118 RESID 25 (V): C 175.240 175.240 176.040 -0.800 RESID 25 (V): CA 63.620 63.620 64.074 -0.454 RESID 25 (V): CB 33.340 33.340 32.761 0.578 RESID 26 (D): N 117.410 117.410 116.971 0.439 RESID 26 (D): C 174.000 174.000 174.106 -0.106 RESID 26 (D): CA 53.030 53.030 53.445 -0.415 RESID 26 (D): CB 44.710 44.710 44.285 0.425 RESID 27 (S): N 115.600 115.600 117.121 -1.521 RESID 27 (S): C 172.420 172.420 172.936 -0.516 RESID 27 (S): CA 57.200 57.200 57.052 0.148 RESID 27 (S): CB 67.230 67.230 65.845 1.385 RESID 28 (S): N 113.820 113.820 120.071 -6.251 RESID 28 (S): C 176.140 176.140 175.305 0.835 RESID 28 (S): CA 57.840 57.840 55.971 1.869 RESID 28 (S): CB 65.830 65.830 64.884 0.946 RESID 29 (S): N 121.670 121.670 123.644 -1.974 RESID 29 (S): CA 61.900 61.900 61.706 0.194 RESID 29 (S): CB 63.720 63.720 63.692 0.028 RESID 30 (H): CA 56.630 56.630 55.878 0.752 RESID 31 (V): N 127.450 127.450 125.932 1.518 RESID 31 (V): C 173.480 173.480 173.348 0.132 RESID 31 (V): CA 60.330 60.330 60.989 -0.659 RESID 31 (V): CB 36.540 36.540 36.712 -0.171 RESID 32 (A): N 125.580 125.580 126.076 -0.496 RESID 32 (A): C 175.260 175.260 175.117 0.143 RESID 32 (A): CA 50.810 50.810 49.850 0.960 RESID 32 (A): CB 23.020 23.020 22.874 0.146 RESID 33 (F): N 123.530 123.530 122.450 1.080 RESID 33 (F): C 174.210 174.210 173.484 0.726 RESID 33 (F): CA 56.050 56.050 56.877 -0.827 RESID 33 (F): CB 41.020 41.020 41.907 -0.887 RESID 34 (Y): N 130.040 130.040 125.820 4.220 RESID 34 (Y): C 173.300 173.300 175.060 -1.760 RESID 34 (Y): CA 57.500 57.500 56.953 0.547 RESID 34 (Y): CB 44.150 44.150 42.920 1.230 RESID 35 (T): N 109.080 109.080 117.819 -8.739 RESID 35 (T): C 172.150 172.150 172.718 -0.568 RESID 35 (T): CA 59.670 59.670 61.696 -2.026 RESID 35 (T): CB 70.820 70.820 71.769 -0.949 RESID 36 (F): N 126.090 126.090 125.416 0.674 RESID 36 (F): C 173.570 173.570 173.659 -0.089 RESID 36 (F): CA 57.910 57.910 56.240 1.670 RESID 36 (F): CB 38.770 38.770 41.261 -2.491 RESID 37 (N): N 128.500 128.500 125.078 3.422 RESID 37 (N): C 175.280 175.280 175.497 -0.217 RESID 37 (N): CA 51.530 51.530 51.131 0.399 RESID 37 (N): CB 37.730 37.730 39.096 -1.366 RESID 38 (S): N 121.880 121.880 122.030 -0.150 RESID 38 (S): CB 63.050 63.050 63.155 -0.105 RESID 39 (S): C 175.410 175.410 175.959 -0.549 RESID 39 (S): CA 61.020 61.020 60.816 0.204 RESID 39 (S): CB 62.700 62.700 63.290 -0.590 RESID 40 (Q): N 117.370 117.370 119.421 -2.051 RESID 40 (Q): C 174.910 174.910 175.801 -0.891 RESID 40 (Q): CA 54.800 54.800 55.523 -0.723 RESID 40 (Q): CB 29.810 29.810 29.685 0.125 RESID 41 (N): N 118.400 118.400 116.266 2.134 RESID 41 (N): C 173.240 173.240 173.510 -0.270 RESID 41 (N): CA 54.200 54.200 54.210 -0.010 RESID 41 (N): CB 37.640 37.640 37.757 -0.117 RESID 42 (E): N 112.910 112.910 117.010 -4.100 RESID 42 (E): C 174.620 174.620 174.370 0.250 RESID 42 (E): CA 54.110 54.110 54.972 -0.862 RESID 42 (E): CB 34.450 34.450 33.450 1.000 RESID 43 (W): N 123.140 123.140 120.960 2.180 RESID 43 (W): C 175.850 175.850 176.855 -1.005 RESID 43 (W): CA 57.640 57.640 57.191 0.449 RESID 43 (W): CB 31.610 31.610 30.989 0.621 RESID 44 (E): N 120.660 120.660 123.104 -2.444 RESID 44 (E): C 175.030 175.030 175.353 -0.323 RESID 44 (E): CA 55.120 55.120 54.465 0.655 RESID 44 (E): CB 32.110 32.110 32.610 -0.500 RESID 45 (K): N 123.100 123.100 125.964 -2.864 RESID 45 (K): C 176.810 176.810 176.727 0.083 RESID 45 (K): CA 56.960 56.960 56.320 0.640 RESID 45 (K): CB 33.340 33.340 33.060 0.280 RESID 46 (T): N 114.570 114.570 117.561 -2.991 RESID 46 (T): C 174.130 174.130 174.718 -0.588 RESID 46 (T): CA 61.720 61.720 61.087 0.633 RESID 46 (T): CB 71.720 71.720 69.828 1.892 RESID 47 (D): N 118.590 118.590 119.642 -1.052 RESID 47 (D): C 174.390 174.390 175.371 -0.981 RESID 47 (D): CA 53.910 53.910 54.617 -0.707 RESID 47 (D): CB 39.870 39.870 40.113 -0.243 RESID 48 (V): N 118.730 118.730 120.659 -1.929 RESID 48 (V): C 174.840 174.840 173.684 1.156 RESID 48 (V): CA 62.360 62.360 61.356 1.004 RESID 48 (V): CB 32.390 32.390 32.326 0.064 RESID 49 (E): N 127.180 127.180 128.518 -1.338 RESID 49 (E): C 174.140 174.140 175.234 -1.094 RESID 49 (E): CA 55.230 55.230 55.062 0.168 RESID 49 (E): CB 32.870 32.870 32.490 0.380 RESID 50 (G): N 110.640 110.640 112.126 -1.486 RESID 50 (G): C 171.360 171.360 171.917 -0.557 RESID 50 (G): CA 45.720 45.720 45.043 0.677 RESID 51 (A): N 124.800 124.800 121.862 2.938 RESID 51 (A): C 174.220 174.220 175.722 -1.502 RESID 51 (A): CA 52.670 52.670 51.343 1.327 RESID 51 (A): CB 20.270 20.270 20.747 -0.477 RESID 52 (F): N 123.680 123.680 125.614 -1.934 RESID 52 (F): C 173.650 173.650 173.336 0.314 RESID 52 (F): CA 55.920 55.920 56.078 -0.158 RESID 52 (F): CB 43.700 43.700 41.401 2.299 RESID 53 (F): N 123.690 123.690 126.334 -2.644 RESID 53 (F): C 174.760 174.760 174.055 0.705 RESID 53 (F): CA 56.520 56.520 55.461 1.059 RESID 53 (F): CB 43.420 43.420 43.505 -0.085 RESID 54 (I): N 119.970 119.970 121.361 -1.391 RESID 54 (I): C 175.240 175.240 174.702 0.538 RESID 54 (I): CA 59.490 59.490 60.778 -1.288 RESID 54 (I): CB 38.890 38.890 39.360 -0.470 RESID 55 (Y): N 125.670 125.670 126.621 -0.951 RESID 55 (Y): C 170.980 170.980 175.107 -4.127 RESID 55 (Y): CA 55.320 55.320 54.477 0.843 RESID 55 (Y): CB 41.980 41.980 39.868 2.112 RESID 56 (H): N 121.710 121.710 122.595 -0.885 RESID 56 (H): C 175.000 175.000 173.636 1.364 RESID 56 (H): CA 52.730 52.730 54.681 -1.951 RESID 56 (H): CB 33.300 33.300 33.316 -0.016 RESID 57 (R): N 126.870 126.870 125.117 1.753 RESID 57 (R): C 174.770 174.770 174.103 0.667 RESID 57 (R): CA 55.030 55.030 54.619 0.411 RESID 57 (R): CB 35.090 35.090 33.342 1.748 RESID 58 (N): N 115.660 115.660 120.990 -5.330 RESID 58 (N): C 173.540 173.540 174.056 -0.516 RESID 58 (N): CA 52.770 52.770 53.714 -0.944 RESID 58 (N): CB 39.180 39.180 38.031 1.149 RESID 59 (A): N 120.190 120.190 121.173 -0.983 RESID 59 (A): C 173.000 173.000 174.880 -1.880 RESID 59 (A): CA 50.340 50.340 50.703 -0.363 RESID 59 (A): CB 21.880 21.880 21.071 0.809 RESID 60 (E): N 117.270 117.270 119.826 -2.556 RESID 60 (E): CA 54.510 54.510 54.031 0.479 RESID 60 (E): CB 29.670 29.670 30.126 -0.456 RESID 61 (P): CA 62.060 62.060 62.547 -0.487 RESID 61 (P): CB 33.630 33.630 32.307 1.323 RESID 62 (F): N 120.680 120.680 119.032 1.648 RESID 62 (F): C 174.840 174.840 175.499 -0.659 RESID 62 (F): CA 60.780 60.780 61.631 -0.851 RESID 62 (F): CB 39.220 39.220 39.719 -0.499 RESID 63 (H): N 115.820 115.820 112.768 3.052 RESID 63 (H): C 174.540 174.540 173.839 0.701 RESID 63 (H): CA 55.990 55.990 55.541 0.449 RESID 63 (H): CB 34.330 34.330 33.733 0.597 RESID 64 (S): N 114.040 114.040 116.488 -2.448 RESID 64 (S): C 169.620 169.620 172.204 -2.584 RESID 64 (S): CA 55.980 55.980 57.453 -1.473 RESID 64 (S): CB 66.770 66.770 65.506 1.264 RESID 65 (I): N 125.090 125.090 122.755 2.335 RESID 65 (I): C 174.630 174.630 173.823 0.807 RESID 65 (I): CA 60.220 60.220 60.365 -0.145 RESID 65 (I): CB 40.590 40.590 40.971 -0.381 RESID 66 (F): N 127.730 127.730 126.588 1.142 RESID 66 (F): C 174.680 174.680 173.001 1.679 RESID 66 (F): CA 55.300 55.300 55.602 -0.302 RESID 66 (F): CB 45.030 45.030 43.413 1.617 RESID 67 (I): N 124.780 124.780 124.550 0.230 RESID 67 (I): C 174.180 174.180 173.550 0.630 RESID 67 (I): CA 59.670 59.670 59.557 0.113 RESID 67 (I): CB 40.720 40.720 40.989 -0.269 RESID 68 (N): N 124.620 124.620 124.998 -0.378 RESID 68 (N): C 174.260 174.260 174.019 0.241 RESID 68 (N): CA 51.070 51.070 51.878 -0.808 RESID 68 (N): CB 39.000 39.000 39.346 -0.346 RESID 69 (N): N 124.120 124.120 125.522 -1.402 RESID 69 (N): C 175.740 175.740 175.694 0.046 RESID 69 (N): CA 53.200 53.200 52.951 0.249 RESID 69 (N): CB 39.520 39.520 38.902 0.618 RESID 70 (R): N 123.310 123.310 127.990 -4.680 RESID 70 (R): CA 56.960 56.960 58.751 -1.791 RESID 70 (R): CB 31.060 31.060 30.596 0.464 RESID 73 (T): C 175.310 175.310 173.197 2.113 RESID 73 (T): CA 62.320 62.320 63.939 -1.619 RESID 73 (T): CB 69.070 69.070 66.848 2.222 RESID 74 (T): N 119.010 119.010 116.376 2.634 RESID 74 (T): C 173.810 173.810 173.118 0.692 RESID 74 (T): CA 62.700 62.700 61.557 1.143 RESID 74 (T): CB 69.750 69.750 72.078 -2.328 RESID 75 (S): N 120.750 120.750 118.600 2.150 RESID 75 (S): C 172.250 172.250 173.523 -1.273 RESID 75 (S): CA 58.300 58.300 57.572 0.728 RESID 75 (S): CB 65.290 65.290 64.726 0.564 RESID 76 (F): N 122.090 122.090 127.644 -5.554 RESID 76 (F): C 172.040 172.040 172.802 -0.762 RESID 76 (F): CA 57.780 57.780 57.599 0.181 RESID 76 (F): CB 43.300 43.300 42.495 0.805 RESID 77 (V): N 124.490 124.490 126.504 -2.014 RESID 77 (V): C 174.390 174.390 173.460 0.930 RESID 77 (V): CA 59.740 59.740 59.608 0.132 RESID 77 (V): CB 35.610 35.610 35.220 0.390 RESID 78 (E): N 125.760 125.760 126.943 -1.183 RESID 78 (E): CA 52.120 52.120 52.799 -0.679 RESID 78 (E): CB 33.790 33.790 33.169 0.621 RESID 79 (P): CA 62.770 62.770 62.489 0.281 RESID 79 (P): CB 32.560 32.560 32.680 -0.120 RESID 80 (I): N 123.190 123.190 123.410 -0.220 RESID 80 (I): C 174.250 174.250 176.278 -2.028 RESID 80 (I): CA 61.420 61.420 61.522 -0.102 RESID 80 (I): CB 36.640 36.640 37.833 -1.193 RESID 81 (T): N 115.840 115.840 119.806 -3.966 RESID 81 (T): C 174.140 174.140 175.682 -1.542 RESID 81 (T): CA 59.500 59.500 60.689 -1.189 RESID 81 (T): CB 71.030 71.030 70.505 0.525 RESID 82 (G): N 128.890 128.890 107.847 21.043 RESID 82 (G): C 176.630 176.630 174.813 1.817 RESID 82 (G): CA 46.420 46.420 45.093 1.327 RESID 83 (S): N 113.780 113.780 114.619 -0.839 RESID 83 (S): C 173.410 173.410 174.492 -1.082 RESID 83 (S): CA 57.840 57.840 58.158 -0.318 RESID 83 (S): CB 63.480 63.480 63.673 -0.193 RESID 84 (L): N 123.770 123.770 123.457 0.313 RESID 84 (L): C 175.350 175.350 176.604 -1.254 RESID 84 (L): CA 56.130 56.130 55.079 1.051 RESID 84 (L): CB 42.690 42.690 42.394 0.296 RESID 85 (E): N 124.380 124.380 123.769 0.611 RESID 85 (E): C 174.280 174.280 174.868 -0.588 RESID 85 (E): CA 54.870 54.870 55.264 -0.394 RESID 85 (E): CB 33.420 33.420 32.093 1.327 RESID 86 (L): N 121.400 121.400 124.698 -3.298 RESID 86 (L): C 177.240 177.240 176.858 0.382 RESID 86 (L): CA 54.490 54.490 53.755 0.735 RESID 86 (L): CB 46.120 46.120 44.532 1.587 RESID 87 (Q): N 121.690 121.690 119.541 2.149 RESID 87 (Q): C 173.460 173.460 173.962 -0.502 RESID 87 (Q): CA 56.080 56.080 54.698 1.382 RESID 87 (Q): CB 31.770 31.770 33.319 -1.549 RESID 88 (S): N 120.000 120.000 117.594 2.406 RESID 88 (S): C 174.930 174.930 173.652 1.278 RESID 88 (S): CA 57.540 57.540 57.679 -0.139 RESID 88 (S): CB 63.750 63.750 63.321 0.429 RESID 89 (Q): N 129.170 129.170 127.454 1.716 RESID 89 (Q): CA 53.620 53.620 52.641 0.979 RESID 89 (Q): CB 29.500 29.500 29.729 -0.229 RESID 93 (L): C 173.810 173.810 174.274 -0.464 RESID 93 (L): CA 53.890 53.890 53.921 -0.031 RESID 93 (L): CB 45.790 45.790 44.135 1.655 RESID 94 (L): N 125.950 125.950 127.548 -1.598 RESID 94 (L): C 175.680 175.680 174.358 1.322 RESID 94 (L): CA 54.970 54.970 53.822 1.149 RESID 94 (L): CB 44.280 44.280 46.069 -1.789 RESID 95 (Y): N 118.250 118.250 121.249 -2.999 RESID 95 (Y): C 171.830 171.830 173.402 -1.572 RESID 95 (Y): CA 57.120 57.120 55.397 1.723 RESID 95 (Y): CB 41.610 41.610 41.261 0.349 RESID 96 (R): N 114.570 114.570 119.413 -4.843 RESID 96 (R): CA 53.200 53.200 54.906 -1.706 RESID 96 (R): CB 32.980 32.980 32.908 0.072 RESID 99 (R): C 175.470 175.470 175.235 0.235 RESID 99 (R): CB 29.380 29.380 28.439 0.941 RESID 100 (S): N 110.460 110.460 109.610 0.850 RESID 100 (S): C 173.620 173.620 173.783 -0.163 RESID 100 (S): CA 59.570 59.570 59.385 0.185 RESID 100 (S): CB 62.640 62.640 62.145 0.495 RESID 101 (R): N 119.500 119.500 119.439 0.061 RESID 101 (R): C 174.900 174.900 174.479 0.421 RESID 101 (R): CA 55.510 55.510 55.369 0.141 RESID 101 (R): CB 30.470 30.470 32.484 -2.014 RESID 102 (I): N 124.730 124.730 121.717 3.013 RESID 102 (I): C 175.360 175.360 174.777 0.583 RESID 102 (I): CA 61.670 61.670 60.501 1.169 RESID 102 (I): CB 38.730 38.730 39.406 -0.676 RESID 103 (R): N 130.770 130.770 125.050 5.720 RESID 103 (R): C 173.480 173.480 174.375 -0.895 RESID 103 (R): CA 54.830 54.830 54.242 0.588 RESID 103 (R): CB 36.290 36.290 34.922 1.367 RESID 104 (G): N 128.260 128.260 107.632 20.628 RESID 104 (G): C 170.890 170.890 171.480 -0.590 RESID 104 (G): CA 46.440 46.440 44.093 2.346 RESID 105 (F): N 118.120 118.120 117.923 0.197 RESID 105 (F): C 173.920 173.920 174.073 -0.153 RESID 105 (F): CA 54.660 54.660 56.848 -2.188 RESID 105 (F): CB 43.220 43.220 43.777 -0.557 RESID 106 (W): N 124.290 124.290 124.810 -0.520 RESID 106 (W): CA 56.410 56.410 56.904 -0.493 RESID 106 (W): CB 31.880 31.880 32.639 -0.759 RESID 110 (S): C 175.240 175.240 175.980 -0.740 RESID 110 (S): CA 62.920 62.920 61.352 1.568 RESID 110 (S): CB 64.980 64.980 63.270 1.710 RESID 111 (E): N 122.310 122.310 119.391 2.919 RESID 111 (E): C 179.150 179.150 178.436 0.714 RESID 111 (E): CA 59.540 59.540 59.427 0.113 RESID 111 (E): CB 28.570 28.570 29.072 -0.502 RESID 112 (E): N 118.920 118.920 120.310 -1.390 RESID 112 (E): C 176.360 176.360 178.411 -2.051 RESID 112 (E): CA 58.080 58.080 59.021 -0.941 RESID 112 (E): CB 30.240 30.240 29.468 0.772 RESID 113 (C): N 117.090 117.090 117.308 -0.218 RESID 113 (C): C 176.110 176.110 176.007 0.103 RESID 113 (C): CA 61.500 61.500 62.642 -1.142 RESID 113 (C): CB 26.800 26.800 26.799 0.000 RESID 114 (D): N 118.820 118.820 120.359 -1.539 RESID 114 (D): C 178.460 178.460 178.106 0.354 RESID 114 (D): CA 57.340 57.340 57.011 0.329 RESID 114 (D): CB 41.070 41.070 40.533 0.537 RESID 115 (R): N 120.870 120.870 119.164 1.706 RESID 115 (R): C 179.440 179.440 178.957 0.483 RESID 115 (R): CA 59.650 59.650 59.276 0.374 RESID 115 (R): CB 30.700 30.700 30.162 0.538 RESID 116 (I): N 119.500 119.500 119.682 -0.182 RESID 116 (I): C 177.680 177.680 177.951 -0.271 RESID 116 (I): CA 61.940 61.940 63.424 -1.484 RESID 116 (I): CB 34.720 34.720 36.581 -1.861 RESID 117 (S): N 115.890 115.890 115.860 0.030 RESID 117 (S): C 176.720 176.720 176.955 -0.235 RESID 117 (S): CA 62.630 62.630 61.912 0.718 RESID 117 (S): CB 62.660 62.660 62.710 -0.050 RESID 118 (G): N 130.780 130.780 109.971 20.809 RESID 118 (G): C 176.570 176.570 175.592 0.978 RESID 118 (G): CA 47.090 47.090 47.053 0.037 RESID 119 (L): N 124.450 124.450 122.520 1.930 RESID 119 (L): C 179.470 179.470 178.898 0.572 RESID 119 (L): CA 57.810 57.810 57.748 0.062 RESID 119 (L): CB 42.310 42.310 41.719 0.591 RESID 120 (V): N 119.140 119.140 119.008 0.132 RESID 120 (V): C 177.380 177.380 177.818 -0.438 RESID 120 (V): CA 67.430 67.430 66.872 0.558 RESID 120 (V): CB 30.870 30.870 31.337 -0.467 RESID 121 (N): N 116.650 116.650 118.398 -1.748 RESID 121 (N): C 178.330 178.330 177.749 0.581 RESID 121 (N): CA 56.670 56.670 56.817 -0.147 RESID 121 (N): CB 38.560 38.560 38.000 0.560 RESID 122 (G): N 129.450 129.450 108.667 20.783 RESID 122 (G): C 176.190 176.190 175.680 0.510 RESID 122 (G): CA 46.780 46.780 46.784 -0.004 RESID 123 (L): N 121.510 121.510 122.237 -0.727 RESID 123 (L): C 179.060 179.060 179.794 -0.734 RESID 123 (L): CA 56.390 56.390 57.287 -0.897 RESID 123 (L): CB 41.590 41.590 41.540 0.050 RESID 124 (L): N 119.080 119.080 117.842 1.238 RESID 124 (L): C 177.880 177.880 178.122 -0.242 RESID 124 (L): CA 56.280 56.280 57.411 -1.131 RESID 124 (L): CB 42.300 42.300 41.848 0.452 RESID 125 (K): N 118.600 118.600 114.503 4.097 RESID 125 (K): C 176.540 176.540 176.783 -0.243 RESID 125 (K): CA 56.470 56.470 56.395 0.075 RESID 125 (K): CB 32.730 32.730 33.110 -0.380 RESID 126 (S): N 116.570 116.570 115.234 1.336 RESID 126 (S): C 173.590 173.590 172.443 1.147 RESID 126 (S): CA 58.550 58.550 57.476 1.074 RESID 126 (S): CB 63.880 63.880 64.790 -0.910 N HA C CA CB H RESID 3 (D): -2.379 ----- -0.114 0.848 -0.326 ----- RESID 4 (E): -0.245 ----- -0.409 -0.891 -0.011 ----- RESID 5 (S): 1.050 ----- ----- -0.258 0.255 ----- RESID 6 (I): 1.390 ----- 0.116 0.467 0.988 ----- RESID 7 (T): 0.358 ----- -0.747 -0.350 0.075 ----- RESID 8 (R): -0.715 ----- 0.713 -0.509 -0.166 ----- RESID 9 (M): 2.458 ----- 0.154 0.328 0.552 ----- RESID 10 (N): 1.163 ----- -1.132 -0.579 -0.197 ----- RESID 11 (L): 0.667 ----- -0.097 -0.249 -0.646 ----- RESID 12 (A): -1.403 ----- 0.488 -0.221 -0.342 ----- RESID 13 (A): -1.148 ----- -0.277 0.175 -0.730 ----- RESID 14 (I): -1.730 ----- 0.506 -0.754 -0.141 ----- RESID 15 (K): 1.188 ----- -1.370 -0.882 1.027 ----- RESID 16 (K): -3.538 ----- -0.527 -0.215 0.149 ----- RESID 17 (I): 1.267 ----- -0.658 -1.061 0.146 ----- RESID 18 (D): -2.702 ----- ----- -0.692 -1.248 ----- RESID 19 (P): ----- ----- ----- -0.607 0.204 ----- RESID 20 (Y): 1.146 ----- 1.241 3.408 0.355 ----- RESID 21 (A): -0.097 ----- -0.323 3.307 1.469 ----- RESID 22 (K): -3.311 ----- -1.039 -0.072 1.629 ----- RESID 23 (E): -5.372 ----- -0.191 0.394 0.135 ----- RESID 24 (I): 1.315 ----- -1.012 1.330 -0.793 ----- RESID 25 (V): 0.118 ----- -0.800 -0.454 0.578 ----- RESID 26 (D): 0.439 ----- -0.106 -0.415 0.425 ----- RESID 27 (S): -1.521 ----- -0.516 0.148 1.385 ----- RESID 28 (S): -6.251 ----- 0.835 1.869 0.946 ----- RESID 29 (S): -1.974 ----- ----- 0.194 0.028 ----- RESID 30 (H): ----- ----- ----- 0.752 ----- ----- RESID 31 (V): 1.518 ----- 0.132 -0.659 -0.171 ----- RESID 32 (A): -0.496 ----- 0.143 0.960 0.146 ----- RESID 33 (F): 1.080 ----- 0.726 -0.827 -0.887 ----- RESID 34 (Y): 4.220 ----- -1.760 0.547 1.230 ----- RESID 35 (T): -8.739 ----- -0.568 -2.026 -0.949 ----- RESID 36 (F): 0.674 ----- -0.089 1.670 -2.491 ----- RESID 37 (N): 3.422 ----- -0.217 0.399 -1.366 ----- RESID 38 (S): -0.150 ----- ----- ----- -0.105 ----- RESID 39 (S): ----- ----- -0.549 0.204 -0.590 ----- RESID 40 (Q): -2.051 ----- -0.891 -0.723 0.125 ----- RESID 41 (N): 2.134 ----- -0.270 -0.010 -0.117 ----- RESID 42 (E): -4.100 ----- 0.250 -0.862 1.000 ----- RESID 43 (W): 2.180 ----- -1.005 0.449 0.621 ----- RESID 44 (E): -2.444 ----- -0.323 0.655 -0.500 ----- RESID 45 (K): -2.864 ----- 0.083 0.640 0.280 ----- RESID 46 (T): -2.991 ----- -0.588 0.633 1.892 ----- RESID 47 (D): -1.052 ----- -0.981 -0.707 -0.243 ----- RESID 48 (V): -1.929 ----- 1.156 1.004 0.064 ----- RESID 49 (E): -1.338 ----- -1.094 0.168 0.380 ----- RESID 50 (G): -1.486 ----- -0.557 0.677 ----- ----- RESID 51 (A): 2.938 ----- -1.502 1.327 -0.477 ----- RESID 52 (F): -1.934 ----- 0.314 -0.158 2.299 ----- RESID 53 (F): -2.644 ----- 0.705 1.059 -0.085 ----- RESID 54 (I): -1.391 ----- 0.538 -1.288 -0.470 ----- RESID 55 (Y): -0.951 ----- -4.127 0.843 2.112 ----- RESID 56 (H): -0.885 ----- 1.364 -1.951 -0.016 ----- RESID 57 (R): 1.753 ----- 0.667 0.411 1.748 ----- RESID 58 (N): -5.330 ----- -0.516 -0.944 1.149 ----- RESID 59 (A): -0.983 ----- -1.880 -0.363 0.809 ----- RESID 60 (E): -2.556 ----- ----- 0.479 -0.456 ----- RESID 61 (P): ----- ----- ----- -0.487 1.323 ----- RESID 62 (F): 1.648 ----- -0.659 -0.851 -0.499 ----- RESID 63 (H): 3.052 ----- 0.701 0.449 0.597 ----- RESID 64 (S): -2.448 ----- -2.584 -1.473 1.264 ----- RESID 65 (I): 2.335 ----- 0.807 -0.145 -0.381 ----- RESID 66 (F): 1.142 ----- 1.679 -0.302 1.617 ----- RESID 67 (I): 0.230 ----- 0.630 0.113 -0.269 ----- RESID 68 (N): -0.378 ----- 0.241 -0.808 -0.346 ----- RESID 69 (N): -1.402 ----- 0.046 0.249 0.618 ----- RESID 70 (R): -4.680 ----- ----- -1.791 0.464 ----- RESID 73 (T): ----- ----- 2.113 -1.619 2.222 ----- RESID 74 (T): 2.634 ----- 0.692 1.143 -2.328 ----- RESID 75 (S): 2.150 ----- -1.273 0.728 0.564 ----- RESID 76 (F): -5.554 ----- -0.762 0.181 0.805 ----- RESID 77 (V): -2.014 ----- 0.930 0.132 0.390 ----- RESID 78 (E): -1.183 ----- ----- -0.679 0.621 ----- RESID 79 (P): ----- ----- ----- 0.281 -0.120 ----- RESID 80 (I): -0.220 ----- -2.028 -0.102 -1.193 ----- RESID 81 (T): -3.966 ----- -1.542 -1.189 0.525 ----- RESID 82 (G): 21.043 ----- 1.817 1.327 ----- ----- RESID 83 (S): -0.839 ----- -1.082 -0.318 -0.193 ----- RESID 84 (L): 0.313 ----- -1.254 1.051 0.296 ----- RESID 85 (E): 0.611 ----- -0.588 -0.394 1.327 ----- RESID 86 (L): -3.298 ----- 0.382 0.735 1.587 ----- RESID 87 (Q): 2.149 ----- -0.502 1.382 -1.549 ----- RESID 88 (S): 2.406 ----- 1.278 -0.139 0.429 ----- RESID 89 (Q): 1.716 ----- ----- 0.979 -0.229 ----- RESID 93 (L): ----- ----- -0.464 -0.031 1.655 ----- RESID 94 (L): -1.598 ----- 1.322 1.149 -1.789 ----- RESID 95 (Y): -2.999 ----- -1.572 1.723 0.349 ----- RESID 96 (R): -4.843 ----- ----- -1.706 0.072 ----- RESID 99 (R): ----- ----- 0.235 ----- 0.941 ----- RESID 100 (S): 0.850 ----- -0.163 0.185 0.495 ----- RESID 101 (R): 0.061 ----- 0.421 0.141 -2.014 ----- RESID 102 (I): 3.013 ----- 0.583 1.169 -0.676 ----- RESID 103 (R): 5.720 ----- -0.895 0.588 1.367 ----- RESID 104 (G): 20.628 ----- -0.590 2.346 ----- ----- RESID 105 (F): 0.197 ----- -0.153 -2.188 -0.557 ----- RESID 106 (W): -0.520 ----- ----- -0.493 -0.759 ----- RESID 110 (S): ----- ----- -0.740 1.568 1.710 ----- RESID 111 (E): 2.919 ----- 0.714 0.113 -0.502 ----- RESID 112 (E): -1.390 ----- -2.051 -0.941 0.772 ----- RESID 113 (C): -0.218 ----- 0.103 -1.142 0.000 ----- RESID 114 (D): -1.539 ----- 0.354 0.329 0.537 ----- RESID 115 (R): 1.706 ----- 0.483 0.374 0.538 ----- RESID 116 (I): -0.182 ----- -0.271 -1.484 -1.861 ----- RESID 117 (S): 0.030 ----- -0.235 0.718 -0.050 ----- RESID 118 (G): 20.809 ----- 0.978 0.037 ----- ----- RESID 119 (L): 1.930 ----- 0.572 0.062 0.591 ----- RESID 120 (V): 0.132 ----- -0.438 0.558 -0.467 ----- RESID 121 (N): -1.748 ----- 0.581 -0.147 0.560 ----- RESID 122 (G): 20.783 ----- 0.510 -0.004 ----- ----- RESID 123 (L): -0.727 ----- -0.734 -0.897 0.050 ----- RESID 124 (L): 1.238 ----- -0.242 -1.131 0.452 ----- RESID 125 (K): 4.097 ----- -0.243 0.075 -0.380 ----- RESID 126 (S): 1.336 ----- 1.147 1.074 -0.910 ----- DATA CS_STAT_INFO N RMS: 4.721 ppm Count: 106 Average Difference: -0.359 +/- 4.729 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 101 Average Difference: 0.169 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 113 Average Difference: -0.075 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 109 Average Difference: -0.160 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.864 -0.904 RESID 2 (A): C 177.620 177.620 175.553 2.067 RESID 2 (A): CA 52.910 52.910 51.473 1.437 RESID 2 (A): CB 19.050 19.050 21.757 -2.707 RESID 3 (D): N 119.570 119.570 123.536 -3.966 RESID 3 (D): C 177.150 177.150 176.638 0.512 RESID 3 (D): CA 54.800 54.800 53.705 1.095 RESID 3 (D): CB 41.610 41.610 41.380 0.230 RESID 4 (E): N 123.110 123.110 123.728 -0.618 RESID 4 (E): C 177.710 177.710 177.678 0.032 RESID 4 (E): CA 58.390 58.390 58.951 -0.561 RESID 4 (E): CB 29.800 29.800 29.765 0.035 RESID 5 (S): N 116.020 116.020 115.176 0.844 RESID 5 (S): CA 60.870 60.870 61.339 -0.469 RESID 5 (S): CB 62.940 62.940 62.437 0.503 RESID 6 (I): N 123.790 123.790 121.119 2.671 RESID 6 (I): C 178.180 178.180 178.177 0.003 RESID 6 (I): CA 63.670 63.670 63.268 0.402 RESID 6 (I): CB 37.660 37.660 36.705 0.956 RESID 7 (T): N 117.450 117.450 116.754 0.696 RESID 7 (T): C 176.030 176.030 176.862 -0.832 RESID 7 (T): CA 66.370 66.370 67.128 -0.758 RESID 7 (T): CB 68.640 68.640 68.459 0.181 RESID 8 (R): N 120.770 120.770 120.711 0.059 RESID 8 (R): C 179.040 179.040 178.452 0.588 RESID 8 (R): CA 59.390 59.390 59.962 -0.572 RESID 8 (R): CB 29.990 29.990 29.993 -0.003 RESID 9 (M): N 119.840 119.840 118.249 1.591 RESID 9 (M): C 178.760 178.760 178.527 0.233 RESID 9 (M): CA 58.240 58.240 57.869 0.371 RESID 9 (M): CB 31.970 31.970 31.432 0.538 RESID 10 (N): N 120.190 120.190 118.786 1.404 RESID 10 (N): C 176.660 176.660 177.928 -1.268 RESID 10 (N): CA 55.640 55.640 55.969 -0.329 RESID 10 (N): CB 38.310 38.310 38.208 0.102 RESID 11 (L): N 121.490 121.490 121.182 0.308 RESID 11 (L): C 177.690 177.690 177.971 -0.281 RESID 11 (L): CA 57.390 57.390 57.802 -0.412 RESID 11 (L): CB 40.980 40.980 41.521 -0.541 RESID 12 (A): N 120.380 120.380 121.417 -1.037 RESID 12 (A): C 179.910 179.910 179.917 -0.007 RESID 12 (A): CA 54.890 54.890 54.951 -0.061 RESID 12 (A): CB 17.560 17.560 17.851 -0.291 RESID 13 (A): N 119.960 119.960 121.992 -2.032 RESID 13 (A): C 179.740 179.740 179.817 -0.077 RESID 13 (A): CA 54.830 54.830 54.662 0.168 RESID 13 (A): CB 17.520 17.520 18.250 -0.730 RESID 14 (I): N 118.040 118.040 119.742 -1.702 RESID 14 (I): C 178.220 178.220 177.695 0.525 RESID 14 (I): CA 64.360 64.360 65.122 -0.762 RESID 14 (I): CB 37.140 37.140 37.255 -0.115 RESID 15 (K): N 118.740 118.740 117.614 1.126 RESID 15 (K): C 177.440 177.440 178.171 -0.731 RESID 15 (K): CA 57.820 57.820 58.449 -0.629 RESID 15 (K): CB 32.890 32.890 31.856 1.034 RESID 16 (K): N 115.750 115.750 117.380 -1.630 RESID 16 (K): C 177.060 177.060 177.528 -0.468 RESID 16 (K): CA 58.560 58.560 58.420 0.140 RESID 16 (K): CB 32.590 32.590 32.371 0.219 RESID 17 (I): N 115.830 115.830 114.495 1.335 RESID 17 (I): C 175.500 175.500 176.038 -0.538 RESID 17 (I): CA 60.440 60.440 61.297 -0.857 RESID 17 (I): CB 38.960 38.960 38.959 0.001 RESID 18 (D): N 119.320 119.320 122.259 -2.939 RESID 18 (D): CA 49.740 49.740 50.374 -0.634 RESID 18 (D): CB 40.710 40.710 41.780 -1.070 RESID 19 (P): CA 63.600 63.600 64.075 -0.475 RESID 19 (P): CB 32.010 32.010 31.717 0.293 RESID 20 (Y): N 115.540 115.540 113.620 1.920 RESID 20 (Y): C 175.350 175.350 174.590 0.760 RESID 20 (Y): CA 57.810 57.810 55.207 2.603 RESID 20 (Y): CB 37.140 37.140 36.936 0.204 RESID 21 (A): N 122.720 122.720 122.869 -0.149 RESID 21 (A): C 175.410 175.410 176.353 -0.943 RESID 21 (A): CA 54.330 54.330 51.504 2.826 RESID 21 (A): CB 20.690 20.690 18.920 1.770 RESID 22 (K): N 121.370 121.370 123.769 -2.399 RESID 22 (K): C 175.400 175.400 176.652 -1.252 RESID 22 (K): CA 56.820 56.820 57.261 -0.441 RESID 22 (K): CB 35.860 35.860 34.042 1.818 RESID 23 (E): N 113.820 113.820 119.289 -5.469 RESID 23 (E): C 174.470 174.470 174.400 0.070 RESID 23 (E): CA 55.330 55.330 55.107 0.223 RESID 23 (E): CB 33.040 33.040 32.913 0.127 RESID 24 (I): N 125.650 125.650 124.917 0.733 RESID 24 (I): C 175.360 175.360 176.275 -0.915 RESID 24 (I): CA 62.770 62.770 62.023 0.747 RESID 24 (I): CB 38.610 38.610 39.087 -0.477 RESID 25 (V): N 127.290 127.290 127.549 -0.259 RESID 25 (V): C 175.240 175.240 176.025 -0.785 RESID 25 (V): CA 63.620 63.620 64.204 -0.584 RESID 25 (V): CB 33.340 33.340 32.805 0.535 RESID 26 (D): N 117.410 117.410 117.208 0.202 RESID 26 (D): C 174.000 174.000 173.999 0.001 RESID 26 (D): CA 53.030 53.030 53.494 -0.464 RESID 26 (D): CB 44.710 44.710 44.367 0.343 RESID 27 (S): N 115.600 115.600 117.759 -2.159 RESID 27 (S): C 172.420 172.420 173.038 -0.618 RESID 27 (S): CA 57.200 57.200 56.844 0.356 RESID 27 (S): CB 67.230 67.230 65.898 1.331 RESID 28 (S): N 113.820 113.820 119.858 -6.038 RESID 28 (S): C 176.140 176.140 175.471 0.669 RESID 28 (S): CA 57.840 57.840 55.842 1.998 RESID 28 (S): CB 65.830 65.830 64.787 1.043 RESID 29 (S): N 121.670 121.670 124.448 -2.778 RESID 29 (S): CA 61.900 61.900 61.443 0.458 RESID 29 (S): CB 63.720 63.720 63.658 0.062 RESID 30 (H): CA 56.630 56.630 56.161 0.469 RESID 31 (V): N 127.450 127.450 125.764 1.686 RESID 31 (V): C 173.480 173.480 173.251 0.229 RESID 31 (V): CA 60.330 60.330 60.675 -0.345 RESID 31 (V): CB 36.540 36.540 36.671 -0.131 RESID 32 (A): N 125.580 125.580 126.384 -0.804 RESID 32 (A): C 175.260 175.260 175.151 0.109 RESID 32 (A): CA 50.810 50.810 49.849 0.961 RESID 32 (A): CB 23.020 23.020 23.029 -0.009 RESID 33 (F): N 123.530 123.530 122.517 1.013 RESID 33 (F): C 174.210 174.210 173.458 0.752 RESID 33 (F): CA 56.050 56.050 56.921 -0.871 RESID 33 (F): CB 41.020 41.020 42.044 -1.024 RESID 34 (Y): N 130.040 130.040 125.884 4.156 RESID 34 (Y): C 173.300 173.300 174.985 -1.685 RESID 34 (Y): CA 57.500 57.500 56.968 0.532 RESID 34 (Y): CB 44.150 44.150 43.041 1.109 RESID 35 (T): N 109.080 109.080 117.944 -8.864 RESID 35 (T): C 172.150 172.150 172.607 -0.457 RESID 35 (T): CA 59.670 59.670 61.395 -1.725 RESID 35 (T): CB 70.820 70.820 71.679 -0.859 RESID 36 (F): N 126.090 126.090 125.026 1.064 RESID 36 (F): C 173.570 173.570 173.667 -0.097 RESID 36 (F): CA 57.910 57.910 56.217 1.693 RESID 36 (F): CB 38.770 38.770 41.399 -2.629 RESID 37 (N): N 128.500 128.500 125.414 3.086 RESID 37 (N): C 175.280 175.280 175.100 0.180 RESID 37 (N): CA 51.530 51.530 51.416 0.114 RESID 37 (N): CB 37.730 37.730 39.705 -1.974 RESID 38 (S): N 121.880 121.880 122.815 -0.935 RESID 38 (S): CB 63.050 63.050 62.967 0.083 RESID 39 (S): C 175.410 175.410 175.712 -0.302 RESID 39 (S): CA 61.020 61.020 61.000 0.020 RESID 39 (S): CB 62.700 62.700 63.364 -0.664 RESID 40 (Q): N 117.370 117.370 118.521 -1.151 RESID 40 (Q): C 174.910 174.910 175.659 -0.749 RESID 40 (Q): CA 54.800 54.800 55.176 -0.376 RESID 40 (Q): CB 29.810 29.810 29.304 0.506 RESID 41 (N): N 118.400 118.400 116.948 1.452 RESID 41 (N): C 173.240 173.240 173.504 -0.264 RESID 41 (N): CA 54.200 54.200 54.161 0.039 RESID 41 (N): CB 37.640 37.640 37.675 -0.035 RESID 42 (E): N 112.910 112.910 117.469 -4.559 RESID 42 (E): C 174.620 174.620 174.479 0.141 RESID 42 (E): CA 54.110 54.110 54.676 -0.566 RESID 42 (E): CB 34.450 34.450 32.696 1.754 RESID 43 (W): N 123.140 123.140 122.559 0.581 RESID 43 (W): C 175.850 175.850 176.510 -0.660 RESID 43 (W): CA 57.640 57.640 57.363 0.277 RESID 43 (W): CB 31.610 31.610 30.629 0.981 RESID 44 (E): N 120.660 120.660 124.543 -3.883 RESID 44 (E): C 175.030 175.030 175.084 -0.054 RESID 44 (E): CA 55.120 55.120 54.538 0.582 RESID 44 (E): CB 32.110 32.110 33.088 -0.978 RESID 45 (K): N 123.100 123.100 127.507 -4.407 RESID 45 (K): C 176.810 176.810 176.588 0.222 RESID 45 (K): CA 56.960 56.960 56.454 0.506 RESID 45 (K): CB 33.340 33.340 33.009 0.331 RESID 46 (T): N 114.570 114.570 117.596 -3.026 RESID 46 (T): C 174.130 174.130 174.485 -0.355 RESID 46 (T): CA 61.720 61.720 60.950 0.770 RESID 46 (T): CB 71.720 71.720 69.751 1.969 RESID 47 (D): N 118.590 118.590 118.497 0.093 RESID 47 (D): C 174.390 174.390 175.450 -1.060 RESID 47 (D): CA 53.910 53.910 53.937 -0.027 RESID 47 (D): CB 39.870 39.870 39.717 0.153 RESID 48 (V): N 118.730 118.730 121.186 -2.456 RESID 48 (V): C 174.840 174.840 173.908 0.932 RESID 48 (V): CA 62.360 62.360 61.642 0.718 RESID 48 (V): CB 32.390 32.390 32.487 -0.097 RESID 49 (E): N 127.180 127.180 128.872 -1.692 RESID 49 (E): C 174.140 174.140 175.022 -0.882 RESID 49 (E): CA 55.230 55.230 54.989 0.241 RESID 49 (E): CB 32.870 32.870 32.481 0.389 RESID 50 (G): N 110.640 110.640 112.073 -1.433 RESID 50 (G): C 171.360 171.360 171.944 -0.584 RESID 50 (G): CA 45.720 45.720 45.028 0.692 RESID 51 (A): N 124.800 124.800 121.735 3.065 RESID 51 (A): C 174.220 174.220 175.715 -1.495 RESID 51 (A): CA 52.670 52.670 51.324 1.346 RESID 51 (A): CB 20.270 20.270 20.452 -0.182 RESID 52 (F): N 123.680 123.680 125.778 -2.098 RESID 52 (F): C 173.650 173.650 173.335 0.315 RESID 52 (F): CA 55.920 55.920 56.016 -0.096 RESID 52 (F): CB 43.700 43.700 41.505 2.195 RESID 53 (F): N 123.690 123.690 126.328 -2.638 RESID 53 (F): C 174.760 174.760 174.050 0.710 RESID 53 (F): CA 56.520 56.520 55.399 1.121 RESID 53 (F): CB 43.420 43.420 43.428 -0.009 RESID 54 (I): N 119.970 119.970 121.333 -1.363 RESID 54 (I): C 175.240 175.240 174.651 0.589 RESID 54 (I): CA 59.490 59.490 60.748 -1.258 RESID 54 (I): CB 38.890 38.890 39.366 -0.476 RESID 55 (Y): N 125.670 125.670 126.526 -0.856 RESID 55 (Y): C 170.980 170.980 175.123 -4.143 RESID 55 (Y): CA 55.320 55.320 54.550 0.770 RESID 55 (Y): CB 41.980 41.980 39.857 2.123 RESID 56 (H): N 121.710 121.710 122.597 -0.887 RESID 56 (H): C 175.000 175.000 173.629 1.371 RESID 56 (H): CA 52.730 52.730 54.720 -1.990 RESID 56 (H): CB 33.300 33.300 33.203 0.097 RESID 57 (R): N 126.870 126.870 124.881 1.989 RESID 57 (R): C 174.770 174.770 173.930 0.840 RESID 57 (R): CA 55.030 55.030 54.781 0.249 RESID 57 (R): CB 35.090 35.090 33.575 1.515 RESID 58 (N): N 115.660 115.660 120.579 -4.919 RESID 58 (N): C 173.540 173.540 174.097 -0.557 RESID 58 (N): CA 52.770 52.770 53.327 -0.557 RESID 58 (N): CB 39.180 39.180 37.356 1.824 RESID 59 (A): N 120.190 120.190 121.147 -0.957 RESID 59 (A): C 173.000 173.000 174.668 -1.668 RESID 59 (A): CA 50.340 50.340 50.774 -0.434 RESID 59 (A): CB 21.880 21.880 21.244 0.635 RESID 60 (E): N 117.270 117.270 119.748 -2.478 RESID 60 (E): CA 54.510 54.510 54.093 0.417 RESID 60 (E): CB 29.670 29.670 30.259 -0.590 RESID 61 (P): CA 62.060 62.060 62.553 -0.493 RESID 61 (P): CB 33.630 33.630 32.374 1.256 RESID 62 (F): N 120.680 120.680 119.103 1.577 RESID 62 (F): C 174.840 174.840 175.512 -0.672 RESID 62 (F): CA 60.780 60.780 61.642 -0.862 RESID 62 (F): CB 39.220 39.220 39.709 -0.489 RESID 63 (H): N 115.820 115.820 112.753 3.067 RESID 63 (H): C 174.540 174.540 173.854 0.686 RESID 63 (H): CA 55.990 55.990 55.593 0.397 RESID 63 (H): CB 34.330 34.330 33.755 0.575 RESID 64 (S): N 114.040 114.040 116.480 -2.440 RESID 64 (S): C 169.620 169.620 172.248 -2.628 RESID 64 (S): CA 55.980 55.980 57.527 -1.547 RESID 64 (S): CB 66.770 66.770 65.486 1.284 RESID 65 (I): N 125.090 125.090 122.789 2.301 RESID 65 (I): C 174.630 174.630 173.857 0.773 RESID 65 (I): CA 60.220 60.220 60.343 -0.123 RESID 65 (I): CB 40.590 40.590 41.032 -0.442 RESID 66 (F): N 127.730 127.730 126.602 1.128 RESID 66 (F): C 174.680 174.680 173.018 1.662 RESID 66 (F): CA 55.300 55.300 55.717 -0.417 RESID 66 (F): CB 45.030 45.030 43.470 1.560 RESID 67 (I): N 124.780 124.780 124.467 0.313 RESID 67 (I): C 174.180 174.180 173.668 0.512 RESID 67 (I): CA 59.670 59.670 59.549 0.121 RESID 67 (I): CB 40.720 40.720 41.160 -0.440 RESID 68 (N): N 124.620 124.620 124.794 -0.174 RESID 68 (N): C 174.260 174.260 173.975 0.285 RESID 68 (N): CA 51.070 51.070 51.839 -0.769 RESID 68 (N): CB 39.000 39.000 39.561 -0.561 RESID 69 (N): N 124.120 124.120 125.451 -1.331 RESID 69 (N): C 175.740 175.740 176.088 -0.348 RESID 69 (N): CA 53.200 53.200 52.875 0.325 RESID 69 (N): CB 39.520 39.520 38.813 0.707 RESID 70 (R): N 123.310 123.310 126.973 -3.663 RESID 70 (R): CA 56.960 56.960 58.993 -2.033 RESID 70 (R): CB 31.060 31.060 30.563 0.497 RESID 73 (T): C 175.310 175.310 173.104 2.206 RESID 73 (T): CA 62.320 62.320 63.696 -1.376 RESID 73 (T): CB 69.070 69.070 67.075 1.995 RESID 74 (T): N 119.010 119.010 116.308 2.702 RESID 74 (T): C 173.810 173.810 172.991 0.819 RESID 74 (T): CA 62.700 62.700 61.280 1.420 RESID 74 (T): CB 69.750 69.750 72.308 -2.558 RESID 75 (S): N 120.750 120.750 118.584 2.166 RESID 75 (S): C 172.250 172.250 173.481 -1.231 RESID 75 (S): CA 58.300 58.300 57.606 0.694 RESID 75 (S): CB 65.290 65.290 64.960 0.330 RESID 76 (F): N 122.090 122.090 126.606 -4.516 RESID 76 (F): C 172.040 172.040 172.737 -0.697 RESID 76 (F): CA 57.780 57.780 57.708 0.072 RESID 76 (F): CB 43.300 43.300 42.697 0.603 RESID 77 (V): N 124.490 124.490 126.510 -2.020 RESID 77 (V): C 174.390 174.390 173.421 0.969 RESID 77 (V): CA 59.740 59.740 59.629 0.111 RESID 77 (V): CB 35.610 35.610 35.102 0.508 RESID 78 (E): N 125.760 125.760 127.157 -1.397 RESID 78 (E): CA 52.120 52.120 52.756 -0.636 RESID 78 (E): CB 33.790 33.790 33.154 0.636 RESID 79 (P): CA 62.770 62.770 62.481 0.289 RESID 79 (P): CB 32.560 32.560 32.671 -0.111 RESID 80 (I): N 123.190 123.190 123.387 -0.197 RESID 80 (I): C 174.250 174.250 176.382 -2.132 RESID 80 (I): CA 61.420 61.420 61.461 -0.041 RESID 80 (I): CB 36.640 36.640 37.506 -0.866 RESID 81 (T): N 115.840 115.840 118.312 -2.472 RESID 81 (T): C 174.140 174.140 175.673 -1.533 RESID 81 (T): CA 59.500 59.500 60.546 -1.046 RESID 81 (T): CB 71.030 71.030 70.695 0.335 RESID 82 (G): N 128.890 128.890 107.618 21.272 RESID 82 (G): C 176.630 176.630 174.839 1.791 RESID 82 (G): CA 46.420 46.420 45.069 1.351 RESID 83 (S): N 113.780 113.780 113.916 -0.136 RESID 83 (S): C 173.410 173.410 174.677 -1.267 RESID 83 (S): CA 57.840 57.840 58.153 -0.313 RESID 83 (S): CB 63.480 63.480 62.944 0.535 RESID 84 (L): N 123.770 123.770 123.562 0.208 RESID 84 (L): C 175.350 175.350 176.453 -1.103 RESID 84 (L): CA 56.130 56.130 55.088 1.042 RESID 84 (L): CB 42.690 42.690 42.440 0.250 RESID 85 (E): N 124.380 124.380 123.421 0.959 RESID 85 (E): C 174.280 174.280 174.820 -0.540 RESID 85 (E): CA 54.870 54.870 55.304 -0.434 RESID 85 (E): CB 33.420 33.420 32.249 1.171 RESID 86 (L): N 121.400 121.400 124.536 -3.136 RESID 86 (L): C 177.240 177.240 176.799 0.441 RESID 86 (L): CA 54.490 54.490 53.766 0.724 RESID 86 (L): CB 46.120 46.120 44.676 1.444 RESID 87 (Q): N 121.690 121.690 119.643 2.047 RESID 87 (Q): C 173.460 173.460 174.098 -0.638 RESID 87 (Q): CA 56.080 56.080 54.599 1.480 RESID 87 (Q): CB 31.770 31.770 33.316 -1.546 RESID 88 (S): N 120.000 120.000 117.586 2.414 RESID 88 (S): C 174.930 174.930 173.640 1.290 RESID 88 (S): CA 57.540 57.540 58.090 -0.550 RESID 88 (S): CB 63.750 63.750 63.144 0.606 RESID 89 (Q): N 129.170 129.170 127.433 1.737 RESID 89 (Q): CA 53.620 53.620 52.592 1.028 RESID 89 (Q): CB 29.500 29.500 29.570 -0.070 RESID 93 (L): C 173.810 173.810 174.591 -0.781 RESID 93 (L): CA 53.890 53.890 53.968 -0.077 RESID 93 (L): CB 45.790 45.790 45.336 0.454 RESID 94 (L): N 125.950 125.950 127.887 -1.937 RESID 94 (L): C 175.680 175.680 174.302 1.378 RESID 94 (L): CA 54.970 54.970 54.004 0.966 RESID 94 (L): CB 44.280 44.280 46.176 -1.896 RESID 95 (Y): N 118.250 118.250 121.190 -2.940 RESID 95 (Y): C 171.830 171.830 173.286 -1.456 RESID 95 (Y): CA 57.120 57.120 55.782 1.338 RESID 95 (Y): CB 41.610 41.610 41.417 0.193 RESID 96 (R): N 114.570 114.570 119.255 -4.685 RESID 96 (R): CA 53.200 53.200 54.821 -1.621 RESID 96 (R): CB 32.980 32.980 33.343 -0.363 RESID 99 (R): C 175.470 175.470 175.389 0.081 RESID 99 (R): CB 29.380 29.380 29.435 -0.055 RESID 100 (S): N 110.460 110.460 112.120 -1.660 RESID 100 (S): C 173.620 173.620 173.768 -0.148 RESID 100 (S): CA 59.570 59.570 59.788 -0.218 RESID 100 (S): CB 62.640 62.640 62.572 0.068 RESID 101 (R): N 119.500 119.500 119.200 0.300 RESID 101 (R): C 174.900 174.900 174.850 0.050 RESID 101 (R): CA 55.510 55.510 54.338 1.172 RESID 101 (R): CB 30.470 30.470 31.456 -0.986 RESID 102 (I): N 124.730 124.730 122.461 2.269 RESID 102 (I): C 175.360 175.360 174.791 0.569 RESID 102 (I): CA 61.670 61.670 60.717 0.953 RESID 102 (I): CB 38.730 38.730 39.288 -0.558 RESID 103 (R): N 130.770 130.770 124.979 5.791 RESID 103 (R): C 173.480 173.480 174.264 -0.784 RESID 103 (R): CA 54.830 54.830 54.206 0.625 RESID 103 (R): CB 36.290 36.290 34.787 1.503 RESID 104 (G): N 128.260 128.260 107.482 20.778 RESID 104 (G): C 170.890 170.890 171.451 -0.561 RESID 104 (G): CA 46.440 46.440 44.044 2.397 RESID 105 (F): N 118.120 118.120 117.985 0.135 RESID 105 (F): C 173.920 173.920 173.435 0.485 RESID 105 (F): CA 54.660 54.660 56.555 -1.895 RESID 105 (F): CB 43.220 43.220 43.775 -0.555 RESID 106 (W): N 124.290 124.290 124.206 0.084 RESID 106 (W): CA 56.410 56.410 56.452 -0.042 RESID 106 (W): CB 31.880 31.880 32.243 -0.363 RESID 110 (S): C 175.240 175.240 176.013 -0.773 RESID 110 (S): CA 62.920 62.920 61.166 1.754 RESID 110 (S): CB 64.980 64.980 63.291 1.689 RESID 111 (E): N 122.310 122.310 120.613 1.697 RESID 111 (E): C 179.150 179.150 178.490 0.660 RESID 111 (E): CA 59.540 59.540 59.122 0.418 RESID 111 (E): CB 28.570 28.570 29.080 -0.510 RESID 112 (E): N 118.920 118.920 119.946 -1.026 RESID 112 (E): C 176.360 176.360 178.405 -2.045 RESID 112 (E): CA 58.080 58.080 59.084 -1.004 RESID 112 (E): CB 30.240 30.240 29.480 0.760 RESID 113 (C): N 117.090 117.090 117.461 -0.371 RESID 113 (C): C 176.110 176.110 176.294 -0.184 RESID 113 (C): CA 61.500 61.500 61.821 -0.320 RESID 113 (C): CB 26.800 26.800 25.973 0.827 RESID 114 (D): N 118.820 118.820 120.468 -1.648 RESID 114 (D): C 178.460 178.460 178.251 0.209 RESID 114 (D): CA 57.340 57.340 57.258 0.082 RESID 114 (D): CB 41.070 41.070 40.677 0.393 RESID 115 (R): N 120.870 120.870 119.160 1.710 RESID 115 (R): C 179.440 179.440 178.929 0.511 RESID 115 (R): CA 59.650 59.650 59.300 0.350 RESID 115 (R): CB 30.700 30.700 30.173 0.527 RESID 116 (I): N 119.500 119.500 119.577 -0.077 RESID 116 (I): C 177.680 177.680 178.022 -0.342 RESID 116 (I): CA 61.940 61.940 63.300 -1.360 RESID 116 (I): CB 34.720 34.720 36.535 -1.815 RESID 117 (S): N 115.890 115.890 116.192 -0.302 RESID 117 (S): C 176.720 176.720 176.790 -0.070 RESID 117 (S): CA 62.630 62.630 61.858 0.773 RESID 117 (S): CB 62.660 62.660 62.799 -0.139 RESID 118 (G): N 130.780 130.780 109.999 20.781 RESID 118 (G): C 176.570 176.570 175.615 0.955 RESID 118 (G): CA 47.090 47.090 47.010 0.080 RESID 119 (L): N 124.450 124.450 122.521 1.929 RESID 119 (L): C 179.470 179.470 178.980 0.490 RESID 119 (L): CA 57.810 57.810 57.798 0.012 RESID 119 (L): CB 42.310 42.310 41.824 0.486 RESID 120 (V): N 119.140 119.140 119.316 -0.176 RESID 120 (V): C 177.380 177.380 177.983 -0.603 RESID 120 (V): CA 67.430 67.430 66.699 0.731 RESID 120 (V): CB 30.870 30.870 31.215 -0.345 RESID 121 (N): N 116.650 116.650 118.661 -2.011 RESID 121 (N): C 178.330 178.330 177.795 0.535 RESID 121 (N): CA 56.670 56.670 56.261 0.409 RESID 121 (N): CB 38.560 38.560 37.746 0.814 RESID 122 (G): N 129.450 129.450 108.597 20.853 RESID 122 (G): C 176.190 176.190 176.165 0.025 RESID 122 (G): CA 46.780 46.780 46.944 -0.164 RESID 123 (L): N 121.510 121.510 121.852 -0.342 RESID 123 (L): C 179.060 179.060 178.044 1.016 RESID 123 (L): CA 56.390 56.390 57.270 -0.880 RESID 123 (L): CB 41.590 41.590 41.632 -0.042 RESID 124 (L): N 119.080 119.080 116.135 2.945 RESID 124 (L): C 177.880 177.880 178.944 -1.064 RESID 124 (L): CA 56.280 56.280 57.087 -0.807 RESID 124 (L): CB 42.300 42.300 42.082 0.218 RESID 125 (K): N 118.600 118.600 115.491 3.109 RESID 125 (K): C 176.540 176.540 177.467 -0.927 RESID 125 (K): CA 56.470 56.470 57.851 -1.381 RESID 125 (K): CB 32.730 32.730 32.638 0.092 RESID 126 (S): N 116.570 116.570 117.007 -0.437 RESID 126 (S): C 173.590 173.590 173.834 -0.244 RESID 126 (S): CA 58.550 58.550 58.560 -0.010 RESID 126 (S): CB 63.880 63.880 64.166 -0.286 N HA C CA CB H RESID 3 (D): -3.966 ----- 0.512 1.095 0.230 ----- RESID 4 (E): -0.618 ----- 0.032 -0.561 0.035 ----- RESID 5 (S): 0.844 ----- ----- -0.469 0.503 ----- RESID 6 (I): 2.671 ----- 0.003 0.402 0.956 ----- RESID 7 (T): 0.696 ----- -0.832 -0.758 0.181 ----- RESID 8 (R): 0.059 ----- 0.588 -0.572 -0.003 ----- RESID 9 (M): 1.591 ----- 0.233 0.371 0.538 ----- RESID 10 (N): 1.404 ----- -1.268 -0.329 0.102 ----- RESID 11 (L): 0.308 ----- -0.281 -0.412 -0.541 ----- RESID 12 (A): -1.037 ----- -0.007 -0.061 -0.291 ----- RESID 13 (A): -2.032 ----- -0.077 0.168 -0.730 ----- RESID 14 (I): -1.702 ----- 0.525 -0.762 -0.115 ----- RESID 15 (K): 1.126 ----- -0.731 -0.629 1.034 ----- RESID 16 (K): -1.630 ----- -0.468 0.140 0.219 ----- RESID 17 (I): 1.335 ----- -0.538 -0.857 0.001 ----- RESID 18 (D): -2.939 ----- ----- -0.634 -1.070 ----- RESID 19 (P): ----- ----- ----- -0.475 0.293 ----- RESID 20 (Y): 1.920 ----- 0.760 2.603 0.204 ----- RESID 21 (A): -0.149 ----- -0.943 2.826 1.770 ----- RESID 22 (K): -2.399 ----- -1.252 -0.441 1.818 ----- RESID 23 (E): -5.469 ----- 0.070 0.223 0.127 ----- RESID 24 (I): 0.733 ----- -0.915 0.747 -0.477 ----- RESID 25 (V): -0.259 ----- -0.785 -0.584 0.535 ----- RESID 26 (D): 0.202 ----- 0.001 -0.464 0.343 ----- RESID 27 (S): -2.159 ----- -0.618 0.356 1.331 ----- RESID 28 (S): -6.038 ----- 0.669 1.998 1.043 ----- RESID 29 (S): -2.778 ----- ----- 0.458 0.062 ----- RESID 30 (H): ----- ----- ----- 0.469 ----- ----- RESID 31 (V): 1.686 ----- 0.229 -0.345 -0.131 ----- RESID 32 (A): -0.804 ----- 0.109 0.961 -0.009 ----- RESID 33 (F): 1.013 ----- 0.752 -0.871 -1.024 ----- RESID 34 (Y): 4.156 ----- -1.685 0.532 1.109 ----- RESID 35 (T): -8.864 ----- -0.457 -1.725 -0.859 ----- RESID 36 (F): 1.064 ----- -0.097 1.693 -2.629 ----- RESID 37 (N): 3.086 ----- 0.180 0.114 -1.974 ----- RESID 38 (S): -0.935 ----- ----- ----- 0.083 ----- RESID 39 (S): ----- ----- -0.302 0.020 -0.664 ----- RESID 40 (Q): -1.151 ----- -0.749 -0.376 0.506 ----- RESID 41 (N): 1.452 ----- -0.264 0.039 -0.035 ----- RESID 42 (E): -4.559 ----- 0.141 -0.566 1.754 ----- RESID 43 (W): 0.581 ----- -0.660 0.277 0.981 ----- RESID 44 (E): -3.883 ----- -0.054 0.582 -0.978 ----- RESID 45 (K): -4.407 ----- 0.222 0.506 0.331 ----- RESID 46 (T): -3.026 ----- -0.355 0.770 1.969 ----- RESID 47 (D): 0.093 ----- -1.060 -0.027 0.153 ----- RESID 48 (V): -2.456 ----- 0.932 0.718 -0.097 ----- RESID 49 (E): -1.692 ----- -0.882 0.241 0.389 ----- RESID 50 (G): -1.433 ----- -0.584 0.692 ----- ----- RESID 51 (A): 3.065 ----- -1.495 1.346 -0.182 ----- RESID 52 (F): -2.098 ----- 0.315 -0.096 2.195 ----- RESID 53 (F): -2.638 ----- 0.710 1.121 -0.009 ----- RESID 54 (I): -1.363 ----- 0.589 -1.258 -0.476 ----- RESID 55 (Y): -0.856 ----- -4.143 0.770 2.123 ----- RESID 56 (H): -0.887 ----- 1.371 -1.990 0.097 ----- RESID 57 (R): 1.989 ----- 0.840 0.249 1.515 ----- RESID 58 (N): -4.919 ----- -0.557 -0.557 1.824 ----- RESID 59 (A): -0.957 ----- -1.668 -0.434 0.635 ----- RESID 60 (E): -2.478 ----- ----- 0.417 -0.590 ----- RESID 61 (P): ----- ----- ----- -0.493 1.256 ----- RESID 62 (F): 1.577 ----- -0.672 -0.862 -0.489 ----- RESID 63 (H): 3.067 ----- 0.686 0.397 0.575 ----- RESID 64 (S): -2.440 ----- -2.628 -1.547 1.284 ----- RESID 65 (I): 2.301 ----- 0.773 -0.123 -0.442 ----- RESID 66 (F): 1.128 ----- 1.662 -0.417 1.560 ----- RESID 67 (I): 0.313 ----- 0.512 0.121 -0.440 ----- RESID 68 (N): -0.174 ----- 0.285 -0.769 -0.561 ----- RESID 69 (N): -1.331 ----- -0.348 0.325 0.707 ----- RESID 70 (R): -3.663 ----- ----- -2.033 0.497 ----- RESID 73 (T): ----- ----- 2.206 -1.376 1.995 ----- RESID 74 (T): 2.702 ----- 0.819 1.420 -2.558 ----- RESID 75 (S): 2.166 ----- -1.231 0.694 0.330 ----- RESID 76 (F): -4.516 ----- -0.697 0.072 0.603 ----- RESID 77 (V): -2.020 ----- 0.969 0.111 0.508 ----- RESID 78 (E): -1.397 ----- ----- -0.636 0.636 ----- RESID 79 (P): ----- ----- ----- 0.289 -0.111 ----- RESID 80 (I): -0.197 ----- -2.132 -0.041 -0.866 ----- RESID 81 (T): -2.472 ----- -1.533 -1.046 0.335 ----- RESID 82 (G): 21.272 ----- 1.791 1.351 ----- ----- RESID 83 (S): -0.136 ----- -1.267 -0.313 0.535 ----- RESID 84 (L): 0.208 ----- -1.103 1.042 0.250 ----- RESID 85 (E): 0.959 ----- -0.540 -0.434 1.171 ----- RESID 86 (L): -3.136 ----- 0.441 0.724 1.444 ----- RESID 87 (Q): 2.047 ----- -0.638 1.480 -1.546 ----- RESID 88 (S): 2.414 ----- 1.290 -0.550 0.606 ----- RESID 89 (Q): 1.737 ----- ----- 1.028 -0.070 ----- RESID 93 (L): ----- ----- -0.781 -0.077 0.454 ----- RESID 94 (L): -1.937 ----- 1.378 0.966 -1.896 ----- RESID 95 (Y): -2.940 ----- -1.456 1.338 0.193 ----- RESID 96 (R): -4.685 ----- ----- -1.621 -0.363 ----- RESID 99 (R): ----- ----- 0.081 ----- -0.055 ----- RESID 100 (S): -1.660 ----- -0.148 -0.218 0.068 ----- RESID 101 (R): 0.300 ----- 0.050 1.172 -0.986 ----- RESID 102 (I): 2.269 ----- 0.569 0.953 -0.558 ----- RESID 103 (R): 5.791 ----- -0.784 0.625 1.503 ----- RESID 104 (G): 20.778 ----- -0.561 2.397 ----- ----- RESID 105 (F): 0.135 ----- 0.485 -1.895 -0.555 ----- RESID 106 (W): 0.084 ----- ----- -0.042 -0.363 ----- RESID 110 (S): ----- ----- -0.773 1.754 1.689 ----- RESID 111 (E): 1.697 ----- 0.660 0.418 -0.510 ----- RESID 112 (E): -1.026 ----- -2.045 -1.004 0.760 ----- RESID 113 (C): -0.371 ----- -0.184 -0.320 0.827 ----- RESID 114 (D): -1.648 ----- 0.209 0.082 0.393 ----- RESID 115 (R): 1.710 ----- 0.511 0.350 0.527 ----- RESID 116 (I): -0.077 ----- -0.342 -1.360 -1.815 ----- RESID 117 (S): -0.302 ----- -0.070 0.773 -0.139 ----- RESID 118 (G): 20.781 ----- 0.955 0.080 ----- ----- RESID 119 (L): 1.929 ----- 0.490 0.012 0.486 ----- RESID 120 (V): -0.176 ----- -0.603 0.731 -0.345 ----- RESID 121 (N): -2.011 ----- 0.535 0.409 0.814 ----- RESID 122 (G): 20.853 ----- 0.025 -0.164 ----- ----- RESID 123 (L): -0.342 ----- 1.016 -0.880 -0.042 ----- RESID 124 (L): 2.945 ----- -1.064 -0.807 0.218 ----- RESID 125 (K): 3.109 ----- -0.927 -1.381 0.092 ----- RESID 126 (S): -0.437 ----- -0.244 -0.010 -0.286 ----- DATA CS_STAT_INFO N RMS: 4.721 ppm Count: 106 Average Difference: -0.309 +/- 4.734 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 101 Average Difference: 0.161 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 113 Average Difference: -0.078 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 109 Average Difference: -0.172 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.608 -0.648 RESID 2 (A): C 177.620 177.620 176.231 1.389 RESID 2 (A): CA 52.910 52.910 52.362 0.548 RESID 2 (A): CB 19.050 19.050 19.304 -0.254 RESID 3 (D): N 119.570 119.570 121.684 -2.114 RESID 3 (D): C 177.150 177.150 176.897 0.253 RESID 3 (D): CA 54.800 54.800 53.361 1.439 RESID 3 (D): CB 41.610 41.610 42.482 -0.872 RESID 4 (E): N 123.110 123.110 121.015 2.095 RESID 4 (E): C 177.710 177.710 178.853 -1.143 RESID 4 (E): CA 58.390 58.390 59.473 -1.083 RESID 4 (E): CB 29.800 29.800 29.616 0.184 RESID 5 (S): N 116.020 116.020 114.482 1.538 RESID 5 (S): CA 60.870 60.870 61.331 -0.461 RESID 5 (S): CB 62.940 62.940 62.701 0.239 RESID 6 (I): N 123.790 123.790 120.072 3.718 RESID 6 (I): C 178.180 178.180 177.794 0.386 RESID 6 (I): CA 63.670 63.670 64.100 -0.430 RESID 6 (I): CB 37.660 37.660 36.641 1.019 RESID 7 (T): N 117.450 117.450 116.526 0.924 RESID 7 (T): C 176.030 176.030 176.635 -0.605 RESID 7 (T): CA 66.370 66.370 67.412 -1.042 RESID 7 (T): CB 68.640 68.640 68.399 0.241 RESID 8 (R): N 120.770 120.770 120.917 -0.147 RESID 8 (R): C 179.040 179.040 178.535 0.505 RESID 8 (R): CA 59.390 59.390 59.977 -0.587 RESID 8 (R): CB 29.990 29.990 29.940 0.050 RESID 9 (M): N 119.840 119.840 118.587 1.253 RESID 9 (M): C 178.760 178.760 178.350 0.410 RESID 9 (M): CA 58.240 58.240 59.372 -1.132 RESID 9 (M): CB 31.970 31.970 32.206 -0.236 RESID 10 (N): N 120.190 120.190 118.661 1.529 RESID 10 (N): C 176.660 176.660 177.779 -1.119 RESID 10 (N): CA 55.640 55.640 56.012 -0.372 RESID 10 (N): CB 38.310 38.310 38.256 0.054 RESID 11 (L): N 121.490 121.490 121.306 0.184 RESID 11 (L): C 177.690 177.690 177.893 -0.203 RESID 11 (L): CA 57.390 57.390 57.730 -0.340 RESID 11 (L): CB 40.980 40.980 41.568 -0.588 RESID 12 (A): N 120.380 120.380 121.717 -1.337 RESID 12 (A): C 179.910 179.910 179.382 0.528 RESID 12 (A): CA 54.890 54.890 55.105 -0.215 RESID 12 (A): CB 17.560 17.560 17.873 -0.313 RESID 13 (A): N 119.960 119.960 121.074 -1.114 RESID 13 (A): C 179.740 179.740 179.991 -0.251 RESID 13 (A): CA 54.830 54.830 54.643 0.187 RESID 13 (A): CB 17.520 17.520 18.224 -0.704 RESID 14 (I): N 118.040 118.040 119.692 -1.652 RESID 14 (I): C 178.220 178.220 177.686 0.534 RESID 14 (I): CA 64.360 64.360 65.081 -0.721 RESID 14 (I): CB 37.140 37.140 37.233 -0.093 RESID 15 (K): N 118.740 118.740 117.699 1.041 RESID 15 (K): C 177.440 177.440 178.879 -1.439 RESID 15 (K): CA 57.820 57.820 58.737 -0.917 RESID 15 (K): CB 32.890 32.890 31.920 0.970 RESID 16 (K): N 115.750 115.750 118.433 -2.683 RESID 16 (K): C 177.060 177.060 177.803 -0.743 RESID 16 (K): CA 58.560 58.560 58.676 -0.116 RESID 16 (K): CB 32.590 32.590 32.337 0.252 RESID 17 (I): N 115.830 115.830 115.520 0.310 RESID 17 (I): C 175.500 175.500 176.055 -0.555 RESID 17 (I): CA 60.440 60.440 61.326 -0.886 RESID 17 (I): CB 38.960 38.960 38.862 0.098 RESID 18 (D): N 119.320 119.320 122.042 -2.722 RESID 18 (D): CA 49.740 49.740 50.406 -0.666 RESID 18 (D): CB 40.710 40.710 42.001 -1.291 RESID 19 (P): CA 63.600 63.600 64.150 -0.550 RESID 19 (P): CB 32.010 32.010 31.874 0.136 RESID 20 (Y): N 115.540 115.540 114.240 1.300 RESID 20 (Y): C 175.350 175.350 174.140 1.210 RESID 20 (Y): CA 57.810 57.810 54.862 2.948 RESID 20 (Y): CB 37.140 37.140 36.981 0.159 RESID 21 (A): N 122.720 122.720 122.765 -0.045 RESID 21 (A): C 175.410 175.410 175.879 -0.469 RESID 21 (A): CA 54.330 54.330 50.816 3.514 RESID 21 (A): CB 20.690 20.690 19.723 0.967 RESID 22 (K): N 121.370 121.370 122.699 -1.329 RESID 22 (K): C 175.400 175.400 176.329 -0.929 RESID 22 (K): CA 56.820 56.820 56.862 -0.042 RESID 22 (K): CB 35.860 35.860 34.505 1.355 RESID 23 (E): N 113.820 113.820 119.830 -6.010 RESID 23 (E): C 174.470 174.470 174.457 0.013 RESID 23 (E): CA 55.330 55.330 55.003 0.327 RESID 23 (E): CB 33.040 33.040 32.801 0.239 RESID 24 (I): N 125.650 125.650 125.039 0.611 RESID 24 (I): C 175.360 175.360 176.222 -0.862 RESID 24 (I): CA 62.770 62.770 61.736 1.034 RESID 24 (I): CB 38.610 38.610 39.123 -0.513 RESID 25 (V): N 127.290 127.290 125.473 1.817 RESID 25 (V): C 175.240 175.240 175.885 -0.645 RESID 25 (V): CA 63.620 63.620 63.501 0.119 RESID 25 (V): CB 33.340 33.340 33.084 0.256 RESID 26 (D): N 117.410 117.410 117.722 -0.312 RESID 26 (D): C 174.000 174.000 173.496 0.504 RESID 26 (D): CA 53.030 53.030 53.216 -0.186 RESID 26 (D): CB 44.710 44.710 44.135 0.575 RESID 27 (S): N 115.600 115.600 117.269 -1.669 RESID 27 (S): C 172.420 172.420 172.873 -0.453 RESID 27 (S): CA 57.200 57.200 56.831 0.369 RESID 27 (S): CB 67.230 67.230 65.831 1.399 RESID 28 (S): N 113.820 113.820 120.268 -6.448 RESID 28 (S): C 176.140 176.140 175.450 0.690 RESID 28 (S): CA 57.840 57.840 55.778 2.062 RESID 28 (S): CB 65.830 65.830 64.722 1.108 RESID 29 (S): N 121.670 121.670 124.504 -2.834 RESID 29 (S): CA 61.900 61.900 61.222 0.678 RESID 29 (S): CB 63.720 63.720 63.556 0.164 RESID 30 (H): CA 56.630 56.630 56.029 0.601 RESID 31 (V): N 127.450 127.450 126.061 1.389 RESID 31 (V): C 173.480 173.480 173.373 0.107 RESID 31 (V): CA 60.330 60.330 60.969 -0.639 RESID 31 (V): CB 36.540 36.540 36.606 -0.066 RESID 32 (A): N 125.580 125.580 126.344 -0.764 RESID 32 (A): C 175.260 175.260 175.236 0.024 RESID 32 (A): CA 50.810 50.810 49.829 0.981 RESID 32 (A): CB 23.020 23.020 22.898 0.123 RESID 33 (F): N 123.530 123.530 122.517 1.013 RESID 33 (F): C 174.210 174.210 173.589 0.621 RESID 33 (F): CA 56.050 56.050 57.052 -1.002 RESID 33 (F): CB 41.020 41.020 42.045 -1.025 RESID 34 (Y): N 130.040 130.040 125.477 4.563 RESID 34 (Y): C 173.300 173.300 174.963 -1.663 RESID 34 (Y): CA 57.500 57.500 56.986 0.514 RESID 34 (Y): CB 44.150 44.150 43.003 1.147 RESID 35 (T): N 109.080 109.080 117.861 -8.781 RESID 35 (T): C 172.150 172.150 172.737 -0.587 RESID 35 (T): CA 59.670 59.670 61.821 -2.151 RESID 35 (T): CB 70.820 70.820 71.562 -0.742 RESID 36 (F): N 126.090 126.090 125.050 1.040 RESID 36 (F): C 173.570 173.570 173.538 0.032 RESID 36 (F): CA 57.910 57.910 56.130 1.780 RESID 36 (F): CB 38.770 38.770 41.632 -2.862 RESID 37 (N): N 128.500 128.500 124.990 3.510 RESID 37 (N): C 175.280 175.280 175.242 0.038 RESID 37 (N): CA 51.530 51.530 51.361 0.169 RESID 37 (N): CB 37.730 37.730 38.994 -1.264 RESID 38 (S): N 121.880 121.880 122.311 -0.431 RESID 38 (S): CB 63.050 63.050 63.215 -0.165 RESID 39 (S): C 175.410 175.410 175.649 -0.239 RESID 39 (S): CA 61.020 61.020 61.037 -0.017 RESID 39 (S): CB 62.700 62.700 63.332 -0.632 RESID 40 (Q): N 117.370 117.370 118.325 -0.955 RESID 40 (Q): C 174.910 174.910 175.685 -0.775 RESID 40 (Q): CA 54.800 54.800 55.654 -0.854 RESID 40 (Q): CB 29.810 29.810 29.657 0.153 RESID 41 (N): N 118.400 118.400 116.092 2.308 RESID 41 (N): C 173.240 173.240 173.469 -0.229 RESID 41 (N): CA 54.200 54.200 54.143 0.057 RESID 41 (N): CB 37.640 37.640 37.681 -0.042 RESID 42 (E): N 112.910 112.910 116.042 -3.132 RESID 42 (E): C 174.620 174.620 174.425 0.195 RESID 42 (E): CA 54.110 54.110 55.005 -0.895 RESID 42 (E): CB 34.450 34.450 33.625 0.825 RESID 43 (W): N 123.140 123.140 120.952 2.188 RESID 43 (W): C 175.850 175.850 176.900 -1.050 RESID 43 (W): CA 57.640 57.640 57.084 0.556 RESID 43 (W): CB 31.610 31.610 30.887 0.723 RESID 44 (E): N 120.660 120.660 123.254 -2.594 RESID 44 (E): C 175.030 175.030 175.522 -0.492 RESID 44 (E): CA 55.120 55.120 55.092 0.028 RESID 44 (E): CB 32.110 32.110 32.658 -0.548 RESID 45 (K): N 123.100 123.100 127.158 -4.058 RESID 45 (K): C 176.810 176.810 176.642 0.168 RESID 45 (K): CA 56.960 56.960 56.522 0.438 RESID 45 (K): CB 33.340 33.340 32.946 0.395 RESID 46 (T): N 114.570 114.570 117.444 -2.874 RESID 46 (T): C 174.130 174.130 174.478 -0.348 RESID 46 (T): CA 61.720 61.720 60.725 0.995 RESID 46 (T): CB 71.720 71.720 70.006 1.714 RESID 47 (D): N 118.590 118.590 119.209 -0.619 RESID 47 (D): C 174.390 174.390 175.214 -0.824 RESID 47 (D): CA 53.910 53.910 53.862 0.048 RESID 47 (D): CB 39.870 39.870 39.758 0.112 RESID 48 (V): N 118.730 118.730 120.791 -2.061 RESID 48 (V): C 174.840 174.840 173.689 1.151 RESID 48 (V): CA 62.360 62.360 61.578 0.782 RESID 48 (V): CB 32.390 32.390 31.978 0.412 RESID 49 (E): N 127.180 127.180 128.569 -1.389 RESID 49 (E): C 174.140 174.140 175.233 -1.093 RESID 49 (E): CA 55.230 55.230 55.082 0.148 RESID 49 (E): CB 32.870 32.870 32.433 0.437 RESID 50 (G): N 110.640 110.640 112.171 -1.531 RESID 50 (G): C 171.360 171.360 171.943 -0.583 RESID 50 (G): CA 45.720 45.720 45.047 0.673 RESID 51 (A): N 124.800 124.800 121.887 2.913 RESID 51 (A): C 174.220 174.220 175.765 -1.545 RESID 51 (A): CA 52.670 52.670 51.395 1.275 RESID 51 (A): CB 20.270 20.270 20.709 -0.439 RESID 52 (F): N 123.680 123.680 125.629 -1.949 RESID 52 (F): C 173.650 173.650 173.332 0.318 RESID 52 (F): CA 55.920 55.920 56.078 -0.158 RESID 52 (F): CB 43.700 43.700 41.231 2.469 RESID 53 (F): N 123.690 123.690 126.484 -2.794 RESID 53 (F): C 174.760 174.760 174.068 0.692 RESID 53 (F): CA 56.520 56.520 55.381 1.139 RESID 53 (F): CB 43.420 43.420 43.469 -0.049 RESID 54 (I): N 119.970 119.970 121.382 -1.412 RESID 54 (I): C 175.240 175.240 174.663 0.577 RESID 54 (I): CA 59.490 59.490 60.768 -1.278 RESID 54 (I): CB 38.890 38.890 39.346 -0.456 RESID 55 (Y): N 125.670 125.670 126.637 -0.967 RESID 55 (Y): C 170.980 170.980 175.068 -4.088 RESID 55 (Y): CA 55.320 55.320 54.484 0.836 RESID 55 (Y): CB 41.980 41.980 39.812 2.168 RESID 56 (H): N 121.710 121.710 122.847 -1.137 RESID 56 (H): C 175.000 175.000 173.628 1.372 RESID 56 (H): CA 52.730 52.730 54.889 -2.159 RESID 56 (H): CB 33.300 33.300 33.368 -0.068 RESID 57 (R): N 126.870 126.870 123.239 3.631 RESID 57 (R): C 174.770 174.770 174.465 0.305 RESID 57 (R): CA 55.030 55.030 54.256 0.774 RESID 57 (R): CB 35.090 35.090 33.395 1.695 RESID 58 (N): N 115.660 115.660 121.954 -6.294 RESID 58 (N): C 173.540 173.540 173.952 -0.412 RESID 58 (N): CA 52.770 52.770 53.161 -0.391 RESID 58 (N): CB 39.180 39.180 38.068 1.112 RESID 59 (A): N 120.190 120.190 120.887 -0.697 RESID 59 (A): C 173.000 173.000 174.731 -1.731 RESID 59 (A): CA 50.340 50.340 50.836 -0.496 RESID 59 (A): CB 21.880 21.880 21.090 0.790 RESID 60 (E): N 117.270 117.270 119.822 -2.552 RESID 60 (E): CA 54.510 54.510 54.866 -0.356 RESID 60 (E): CB 29.670 29.670 29.344 0.326 RESID 61 (P): CA 62.060 62.060 62.364 -0.304 RESID 61 (P): CB 33.630 33.630 32.494 1.136 RESID 62 (F): N 120.680 120.680 119.395 1.285 RESID 62 (F): C 174.840 174.840 175.588 -0.748 RESID 62 (F): CA 60.780 60.780 61.714 -0.934 RESID 62 (F): CB 39.220 39.220 39.728 -0.508 RESID 63 (H): N 115.820 115.820 112.645 3.175 RESID 63 (H): C 174.540 174.540 173.902 0.638 RESID 63 (H): CA 55.990 55.990 55.562 0.428 RESID 63 (H): CB 34.330 34.330 33.681 0.649 RESID 64 (S): N 114.040 114.040 116.579 -2.539 RESID 64 (S): C 169.620 169.620 172.149 -2.529 RESID 64 (S): CA 55.980 55.980 57.767 -1.788 RESID 64 (S): CB 66.770 66.770 65.688 1.082 RESID 65 (I): N 125.090 125.090 123.060 2.030 RESID 65 (I): C 174.630 174.630 173.807 0.823 RESID 65 (I): CA 60.220 60.220 60.455 -0.235 RESID 65 (I): CB 40.590 40.590 40.619 -0.029 RESID 66 (F): N 127.730 127.730 126.671 1.059 RESID 66 (F): C 174.680 174.680 173.006 1.674 RESID 66 (F): CA 55.300 55.300 55.736 -0.437 RESID 66 (F): CB 45.030 45.030 43.415 1.615 RESID 67 (I): N 124.780 124.780 124.500 0.280 RESID 67 (I): C 174.180 174.180 173.758 0.422 RESID 67 (I): CA 59.670 59.670 59.626 0.044 RESID 67 (I): CB 40.720 40.720 41.047 -0.327 RESID 68 (N): N 124.620 124.620 125.014 -0.394 RESID 68 (N): C 174.260 174.260 173.969 0.291 RESID 68 (N): CA 51.070 51.070 51.868 -0.798 RESID 68 (N): CB 39.000 39.000 39.616 -0.616 RESID 69 (N): N 124.120 124.120 125.459 -1.339 RESID 69 (N): C 175.740 175.740 175.779 -0.039 RESID 69 (N): CA 53.200 53.200 53.047 0.153 RESID 69 (N): CB 39.520 39.520 38.907 0.613 RESID 70 (R): N 123.310 123.310 128.028 -4.718 RESID 70 (R): CA 56.960 56.960 58.819 -1.859 RESID 70 (R): CB 31.060 31.060 30.608 0.452 RESID 73 (T): C 175.310 175.310 173.443 1.867 RESID 73 (T): CA 62.320 62.320 63.358 -1.038 RESID 73 (T): CB 69.070 69.070 66.523 2.547 RESID 74 (T): N 119.010 119.010 116.793 2.217 RESID 74 (T): C 173.810 173.810 173.703 0.107 RESID 74 (T): CA 62.700 62.700 61.913 0.787 RESID 74 (T): CB 69.750 69.750 72.428 -2.678 RESID 75 (S): N 120.750 120.750 120.936 -0.186 RESID 75 (S): C 172.250 172.250 173.728 -1.478 RESID 75 (S): CA 58.300 58.300 58.161 0.139 RESID 75 (S): CB 65.290 65.290 64.355 0.935 RESID 76 (F): N 122.090 122.090 127.128 -5.038 RESID 76 (F): C 172.040 172.040 172.667 -0.627 RESID 76 (F): CA 57.780 57.780 57.552 0.228 RESID 76 (F): CB 43.300 43.300 42.641 0.659 RESID 77 (V): N 124.490 124.490 126.265 -1.775 RESID 77 (V): C 174.390 174.390 173.355 1.035 RESID 77 (V): CA 59.740 59.740 59.726 0.014 RESID 77 (V): CB 35.610 35.610 35.178 0.432 RESID 78 (E): N 125.760 125.760 126.779 -1.019 RESID 78 (E): CA 52.120 52.120 52.681 -0.562 RESID 78 (E): CB 33.790 33.790 33.227 0.563 RESID 79 (P): CA 62.770 62.770 62.502 0.268 RESID 79 (P): CB 32.560 32.560 32.668 -0.108 RESID 80 (I): N 123.190 123.190 123.040 0.150 RESID 80 (I): C 174.250 174.250 176.021 -1.771 RESID 80 (I): CA 61.420 61.420 61.418 0.002 RESID 80 (I): CB 36.640 36.640 38.101 -1.461 RESID 81 (T): N 115.840 115.840 117.936 -2.096 RESID 81 (T): C 174.140 174.140 176.000 -1.860 RESID 81 (T): CA 59.500 59.500 60.307 -0.807 RESID 81 (T): CB 71.030 71.030 70.976 0.054 RESID 82 (G): N 128.890 128.890 108.772 20.118 RESID 82 (G): C 176.630 176.630 175.222 1.408 RESID 82 (G): CA 46.420 46.420 45.605 0.814 RESID 83 (S): N 113.780 113.780 114.859 -1.079 RESID 83 (S): C 173.410 173.410 174.803 -1.393 RESID 83 (S): CA 57.840 57.840 58.130 -0.290 RESID 83 (S): CB 63.480 63.480 62.872 0.608 RESID 84 (L): N 123.770 123.770 123.854 -0.084 RESID 84 (L): C 175.350 175.350 176.517 -1.167 RESID 84 (L): CA 56.130 56.130 55.394 0.736 RESID 84 (L): CB 42.690 42.690 42.257 0.433 RESID 85 (E): N 124.380 124.380 124.987 -0.607 RESID 85 (E): C 174.280 174.280 174.921 -0.641 RESID 85 (E): CA 54.870 54.870 55.377 -0.507 RESID 85 (E): CB 33.420 33.420 32.149 1.271 RESID 86 (L): N 121.400 121.400 124.645 -3.245 RESID 86 (L): C 177.240 177.240 176.750 0.490 RESID 86 (L): CA 54.490 54.490 53.682 0.808 RESID 86 (L): CB 46.120 46.120 44.887 1.233 RESID 87 (Q): N 121.690 121.690 119.791 1.899 RESID 87 (Q): C 173.460 173.460 174.152 -0.692 RESID 87 (Q): CA 56.080 56.080 54.640 1.440 RESID 87 (Q): CB 31.770 31.770 33.012 -1.242 RESID 88 (S): N 120.000 120.000 118.285 1.715 RESID 88 (S): C 174.930 174.930 173.987 0.943 RESID 88 (S): CA 57.540 57.540 58.019 -0.479 RESID 88 (S): CB 63.750 63.750 63.102 0.647 RESID 89 (Q): N 129.170 129.170 127.262 1.908 RESID 89 (Q): CA 53.620 53.620 52.512 1.108 RESID 89 (Q): CB 29.500 29.500 30.824 -1.324 RESID 93 (L): C 173.810 173.810 174.412 -0.602 RESID 93 (L): CA 53.890 53.890 54.121 -0.231 RESID 93 (L): CB 45.790 45.790 44.000 1.790 RESID 94 (L): N 125.950 125.950 127.575 -1.625 RESID 94 (L): C 175.680 175.680 174.424 1.256 RESID 94 (L): CA 54.970 54.970 53.900 1.070 RESID 94 (L): CB 44.280 44.280 46.319 -2.039 RESID 95 (Y): N 118.250 118.250 120.722 -2.472 RESID 95 (Y): C 171.830 171.830 173.381 -1.551 RESID 95 (Y): CA 57.120 57.120 55.471 1.649 RESID 95 (Y): CB 41.610 41.610 41.303 0.307 RESID 96 (R): N 114.570 114.570 119.551 -4.981 RESID 96 (R): CA 53.200 53.200 54.821 -1.621 RESID 96 (R): CB 32.980 32.980 33.113 -0.133 RESID 99 (R): C 175.470 175.470 174.900 0.570 RESID 99 (R): CB 29.380 29.380 28.548 0.832 RESID 100 (S): N 110.460 110.460 109.287 1.173 RESID 100 (S): C 173.620 173.620 173.746 -0.126 RESID 100 (S): CA 59.570 59.570 59.555 0.015 RESID 100 (S): CB 62.640 62.640 62.068 0.572 RESID 101 (R): N 119.500 119.500 119.269 0.231 RESID 101 (R): C 174.900 174.900 174.580 0.320 RESID 101 (R): CA 55.510 55.510 55.383 0.127 RESID 101 (R): CB 30.470 30.470 32.357 -1.887 RESID 102 (I): N 124.730 124.730 122.655 2.075 RESID 102 (I): C 175.360 175.360 174.737 0.623 RESID 102 (I): CA 61.670 61.670 60.554 1.116 RESID 102 (I): CB 38.730 38.730 39.079 -0.349 RESID 103 (R): N 130.770 130.770 125.277 5.493 RESID 103 (R): C 173.480 173.480 174.333 -0.853 RESID 103 (R): CA 54.830 54.830 54.124 0.706 RESID 103 (R): CB 36.290 36.290 34.792 1.498 RESID 104 (G): N 128.260 128.260 107.557 20.703 RESID 104 (G): C 170.890 170.890 171.370 -0.480 RESID 104 (G): CA 46.440 46.440 44.258 2.182 RESID 105 (F): N 118.120 118.120 117.660 0.460 RESID 105 (F): C 173.920 173.920 173.782 0.138 RESID 105 (F): CA 54.660 54.660 56.549 -1.889 RESID 105 (F): CB 43.220 43.220 43.636 -0.416 RESID 106 (W): N 124.290 124.290 124.402 -0.112 RESID 106 (W): CA 56.410 56.410 56.657 -0.247 RESID 106 (W): CB 31.880 31.880 32.197 -0.317 RESID 110 (S): C 175.240 175.240 175.742 -0.502 RESID 110 (S): CA 62.920 62.920 61.329 1.591 RESID 110 (S): CB 64.980 64.980 63.288 1.692 RESID 111 (E): N 122.310 122.310 119.514 2.796 RESID 111 (E): C 179.150 179.150 178.299 0.851 RESID 111 (E): CA 59.540 59.540 59.278 0.262 RESID 111 (E): CB 28.570 28.570 29.239 -0.669 RESID 112 (E): N 118.920 118.920 120.316 -1.396 RESID 112 (E): C 176.360 176.360 178.482 -2.122 RESID 112 (E): CA 58.080 58.080 59.125 -1.045 RESID 112 (E): CB 30.240 30.240 29.519 0.721 RESID 113 (C): N 117.090 117.090 117.490 -0.400 RESID 113 (C): C 176.110 176.110 176.163 -0.053 RESID 113 (C): CA 61.500 61.500 62.602 -1.102 RESID 113 (C): CB 26.800 26.800 26.108 0.692 RESID 114 (D): N 118.820 118.820 120.724 -1.904 RESID 114 (D): C 178.460 178.460 178.312 0.148 RESID 114 (D): CA 57.340 57.340 57.015 0.325 RESID 114 (D): CB 41.070 41.070 40.657 0.413 RESID 115 (R): N 120.870 120.870 119.016 1.854 RESID 115 (R): C 179.440 179.440 178.789 0.651 RESID 115 (R): CA 59.650 59.650 59.479 0.171 RESID 115 (R): CB 30.700 30.700 30.091 0.609 RESID 116 (I): N 119.500 119.500 119.457 0.043 RESID 116 (I): C 177.680 177.680 177.971 -0.291 RESID 116 (I): CA 61.940 61.940 63.590 -1.650 RESID 116 (I): CB 34.720 34.720 36.584 -1.865 RESID 117 (S): N 115.890 115.890 115.971 -0.081 RESID 117 (S): C 176.720 176.720 176.800 -0.080 RESID 117 (S): CA 62.630 62.630 61.480 1.150 RESID 117 (S): CB 62.660 62.660 62.837 -0.177 RESID 118 (G): N 130.780 130.780 110.608 20.172 RESID 118 (G): C 176.570 176.570 175.864 0.706 RESID 118 (G): CA 47.090 47.090 47.015 0.075 RESID 119 (L): N 124.450 124.450 122.540 1.910 RESID 119 (L): C 179.470 179.470 178.976 0.494 RESID 119 (L): CA 57.810 57.810 57.799 0.011 RESID 119 (L): CB 42.310 42.310 41.828 0.482 RESID 120 (V): N 119.140 119.140 119.280 -0.140 RESID 120 (V): C 177.380 177.380 177.999 -0.619 RESID 120 (V): CA 67.430 67.430 66.619 0.811 RESID 120 (V): CB 30.870 30.870 31.177 -0.307 RESID 121 (N): N 116.650 116.650 118.704 -2.054 RESID 121 (N): C 178.330 178.330 177.860 0.470 RESID 121 (N): CA 56.670 56.670 56.238 0.432 RESID 121 (N): CB 38.560 38.560 37.765 0.795 RESID 122 (G): N 129.450 129.450 108.515 20.935 RESID 122 (G): C 176.190 176.190 175.845 0.345 RESID 122 (G): CA 46.780 46.780 46.910 -0.130 RESID 123 (L): N 121.510 121.510 121.511 -0.001 RESID 123 (L): C 179.060 179.060 178.058 1.002 RESID 123 (L): CA 56.390 56.390 57.339 -0.949 RESID 123 (L): CB 41.590 41.590 41.616 -0.026 RESID 124 (L): N 119.080 119.080 116.325 2.755 RESID 124 (L): C 177.880 177.880 178.633 -0.753 RESID 124 (L): CA 56.280 56.280 57.018 -0.738 RESID 124 (L): CB 42.300 42.300 42.095 0.205 RESID 125 (K): N 118.600 118.600 116.331 2.269 RESID 125 (K): C 176.540 176.540 177.409 -0.869 RESID 125 (K): CA 56.470 56.470 57.513 -1.043 RESID 125 (K): CB 32.730 32.730 32.601 0.129 RESID 126 (S): N 116.570 116.570 117.639 -1.069 RESID 126 (S): C 173.590 173.590 172.763 0.827 RESID 126 (S): CA 58.550 58.550 59.534 -0.984 RESID 126 (S): CB 63.880 63.880 63.761 0.119 N HA C CA CB H RESID 3 (D): -2.114 ----- 0.253 1.439 -0.872 ----- RESID 4 (E): 2.095 ----- -1.143 -1.083 0.184 ----- RESID 5 (S): 1.538 ----- ----- -0.461 0.239 ----- RESID 6 (I): 3.718 ----- 0.386 -0.430 1.019 ----- RESID 7 (T): 0.924 ----- -0.605 -1.042 0.241 ----- RESID 8 (R): -0.147 ----- 0.505 -0.587 0.050 ----- RESID 9 (M): 1.253 ----- 0.410 -1.132 -0.236 ----- RESID 10 (N): 1.529 ----- -1.119 -0.372 0.054 ----- RESID 11 (L): 0.184 ----- -0.203 -0.340 -0.588 ----- RESID 12 (A): -1.337 ----- 0.528 -0.215 -0.313 ----- RESID 13 (A): -1.114 ----- -0.251 0.187 -0.704 ----- RESID 14 (I): -1.652 ----- 0.534 -0.721 -0.093 ----- RESID 15 (K): 1.041 ----- -1.439 -0.917 0.970 ----- RESID 16 (K): -2.683 ----- -0.743 -0.116 0.252 ----- RESID 17 (I): 0.310 ----- -0.555 -0.886 0.098 ----- RESID 18 (D): -2.722 ----- ----- -0.666 -1.291 ----- RESID 19 (P): ----- ----- ----- -0.550 0.136 ----- RESID 20 (Y): 1.300 ----- 1.210 2.948 0.159 ----- RESID 21 (A): -0.045 ----- -0.469 3.514 0.967 ----- RESID 22 (K): -1.329 ----- -0.929 -0.042 1.355 ----- RESID 23 (E): -6.010 ----- 0.013 0.327 0.239 ----- RESID 24 (I): 0.611 ----- -0.862 1.034 -0.513 ----- RESID 25 (V): 1.817 ----- -0.645 0.119 0.256 ----- RESID 26 (D): -0.312 ----- 0.504 -0.186 0.575 ----- RESID 27 (S): -1.669 ----- -0.453 0.369 1.399 ----- RESID 28 (S): -6.448 ----- 0.690 2.062 1.108 ----- RESID 29 (S): -2.834 ----- ----- 0.678 0.164 ----- RESID 30 (H): ----- ----- ----- 0.601 ----- ----- RESID 31 (V): 1.389 ----- 0.107 -0.639 -0.066 ----- RESID 32 (A): -0.764 ----- 0.024 0.981 0.123 ----- RESID 33 (F): 1.013 ----- 0.621 -1.002 -1.025 ----- RESID 34 (Y): 4.563 ----- -1.663 0.514 1.147 ----- RESID 35 (T): -8.781 ----- -0.587 -2.151 -0.742 ----- RESID 36 (F): 1.040 ----- 0.032 1.780 -2.862 ----- RESID 37 (N): 3.510 ----- 0.038 0.169 -1.264 ----- RESID 38 (S): -0.431 ----- ----- ----- -0.165 ----- RESID 39 (S): ----- ----- -0.239 -0.017 -0.632 ----- RESID 40 (Q): -0.955 ----- -0.775 -0.854 0.153 ----- RESID 41 (N): 2.308 ----- -0.229 0.057 -0.042 ----- RESID 42 (E): -3.132 ----- 0.195 -0.895 0.825 ----- RESID 43 (W): 2.188 ----- -1.050 0.556 0.723 ----- RESID 44 (E): -2.594 ----- -0.492 0.028 -0.548 ----- RESID 45 (K): -4.058 ----- 0.168 0.438 0.395 ----- RESID 46 (T): -2.874 ----- -0.348 0.995 1.714 ----- RESID 47 (D): -0.619 ----- -0.824 0.048 0.112 ----- RESID 48 (V): -2.061 ----- 1.151 0.782 0.412 ----- RESID 49 (E): -1.389 ----- -1.093 0.148 0.437 ----- RESID 50 (G): -1.531 ----- -0.583 0.673 ----- ----- RESID 51 (A): 2.913 ----- -1.545 1.275 -0.439 ----- RESID 52 (F): -1.949 ----- 0.318 -0.158 2.469 ----- RESID 53 (F): -2.794 ----- 0.692 1.139 -0.049 ----- RESID 54 (I): -1.412 ----- 0.577 -1.278 -0.456 ----- RESID 55 (Y): -0.967 ----- -4.088 0.836 2.168 ----- RESID 56 (H): -1.137 ----- 1.372 -2.159 -0.068 ----- RESID 57 (R): 3.631 ----- 0.305 0.774 1.695 ----- RESID 58 (N): -6.294 ----- -0.412 -0.391 1.112 ----- RESID 59 (A): -0.697 ----- -1.731 -0.496 0.790 ----- RESID 60 (E): -2.552 ----- ----- -0.356 0.326 ----- RESID 61 (P): ----- ----- ----- -0.304 1.136 ----- RESID 62 (F): 1.285 ----- -0.748 -0.934 -0.508 ----- RESID 63 (H): 3.175 ----- 0.638 0.428 0.649 ----- RESID 64 (S): -2.539 ----- -2.529 -1.788 1.082 ----- RESID 65 (I): 2.030 ----- 0.823 -0.235 -0.029 ----- RESID 66 (F): 1.059 ----- 1.674 -0.437 1.615 ----- RESID 67 (I): 0.280 ----- 0.422 0.044 -0.327 ----- RESID 68 (N): -0.394 ----- 0.291 -0.798 -0.616 ----- RESID 69 (N): -1.339 ----- -0.039 0.153 0.613 ----- RESID 70 (R): -4.718 ----- ----- -1.859 0.452 ----- RESID 73 (T): ----- ----- 1.867 -1.038 2.547 ----- RESID 74 (T): 2.217 ----- 0.107 0.787 -2.678 ----- RESID 75 (S): -0.186 ----- -1.478 0.139 0.935 ----- RESID 76 (F): -5.038 ----- -0.627 0.228 0.659 ----- RESID 77 (V): -1.775 ----- 1.035 0.014 0.432 ----- RESID 78 (E): -1.019 ----- ----- -0.562 0.563 ----- RESID 79 (P): ----- ----- ----- 0.268 -0.108 ----- RESID 80 (I): 0.150 ----- -1.771 0.002 -1.461 ----- RESID 81 (T): -2.096 ----- -1.860 -0.807 0.054 ----- RESID 82 (G): 20.118 ----- 1.408 0.814 ----- ----- RESID 83 (S): -1.079 ----- -1.393 -0.290 0.608 ----- RESID 84 (L): -0.084 ----- -1.167 0.736 0.433 ----- RESID 85 (E): -0.607 ----- -0.641 -0.507 1.271 ----- RESID 86 (L): -3.245 ----- 0.490 0.808 1.233 ----- RESID 87 (Q): 1.899 ----- -0.692 1.440 -1.242 ----- RESID 88 (S): 1.715 ----- 0.943 -0.479 0.647 ----- RESID 89 (Q): 1.908 ----- ----- 1.108 -1.324 ----- RESID 93 (L): ----- ----- -0.602 -0.231 1.790 ----- RESID 94 (L): -1.625 ----- 1.256 1.070 -2.039 ----- RESID 95 (Y): -2.472 ----- -1.551 1.649 0.307 ----- RESID 96 (R): -4.981 ----- ----- -1.621 -0.133 ----- RESID 99 (R): ----- ----- 0.570 ----- 0.832 ----- RESID 100 (S): 1.173 ----- -0.126 0.015 0.572 ----- RESID 101 (R): 0.231 ----- 0.320 0.127 -1.887 ----- RESID 102 (I): 2.075 ----- 0.623 1.116 -0.349 ----- RESID 103 (R): 5.493 ----- -0.853 0.706 1.498 ----- RESID 104 (G): 20.703 ----- -0.480 2.182 ----- ----- RESID 105 (F): 0.460 ----- 0.138 -1.889 -0.416 ----- RESID 106 (W): -0.112 ----- ----- -0.247 -0.317 ----- RESID 110 (S): ----- ----- -0.502 1.591 1.692 ----- RESID 111 (E): 2.796 ----- 0.851 0.262 -0.669 ----- RESID 112 (E): -1.396 ----- -2.122 -1.045 0.721 ----- RESID 113 (C): -0.400 ----- -0.053 -1.102 0.692 ----- RESID 114 (D): -1.904 ----- 0.148 0.325 0.413 ----- RESID 115 (R): 1.854 ----- 0.651 0.171 0.609 ----- RESID 116 (I): 0.043 ----- -0.291 -1.650 -1.865 ----- RESID 117 (S): -0.081 ----- -0.080 1.150 -0.177 ----- RESID 118 (G): 20.172 ----- 0.706 0.075 ----- ----- RESID 119 (L): 1.910 ----- 0.494 0.011 0.482 ----- RESID 120 (V): -0.140 ----- -0.619 0.811 -0.307 ----- RESID 121 (N): -2.054 ----- 0.470 0.432 0.795 ----- RESID 122 (G): 20.935 ----- 0.345 -0.130 ----- ----- RESID 123 (L): -0.001 ----- 1.002 -0.949 -0.026 ----- RESID 124 (L): 2.755 ----- -0.753 -0.738 0.205 ----- RESID 125 (K): 2.269 ----- -0.869 -1.043 0.129 ----- RESID 126 (S): -1.069 ----- 0.827 -0.984 0.119 ----- DATA CS_STAT_INFO N RMS: 4.662 ppm Count: 106 Average Difference: -0.370 +/- 4.669 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 101 Average Difference: 0.166 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 113 Average Difference: -0.017 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 109 Average Difference: -0.185 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 122.187 1.773 RESID 2 (A): C 177.620 177.620 175.781 1.839 RESID 2 (A): CA 52.910 52.910 51.376 1.534 RESID 2 (A): CB 19.050 19.050 21.072 -2.022 RESID 3 (D): N 119.570 119.570 119.881 -0.311 RESID 3 (D): C 177.150 177.150 177.201 -0.051 RESID 3 (D): CA 54.800 54.800 53.822 0.978 RESID 3 (D): CB 41.610 41.610 41.838 -0.228 RESID 4 (E): N 123.110 123.110 125.786 -2.676 RESID 4 (E): C 177.710 177.710 178.740 -1.030 RESID 4 (E): CA 58.390 58.390 59.301 -0.911 RESID 4 (E): CB 29.800 29.800 29.684 0.116 RESID 5 (S): N 116.020 116.020 114.986 1.034 RESID 5 (S): CA 60.870 60.870 61.443 -0.573 RESID 5 (S): CB 62.940 62.940 62.716 0.224 RESID 6 (I): N 123.790 123.790 118.999 4.791 RESID 6 (I): C 178.180 178.180 178.081 0.099 RESID 6 (I): CA 63.670 63.670 63.117 0.553 RESID 6 (I): CB 37.660 37.660 36.857 0.803 RESID 7 (T): N 117.450 117.450 116.315 1.135 RESID 7 (T): C 176.030 176.030 176.487 -0.457 RESID 7 (T): CA 66.370 66.370 67.169 -0.799 RESID 7 (T): CB 68.640 68.640 68.431 0.209 RESID 8 (R): N 120.770 120.770 121.891 -1.121 RESID 8 (R): C 179.040 179.040 178.533 0.507 RESID 8 (R): CA 59.390 59.390 59.571 -0.181 RESID 8 (R): CB 29.990 29.990 30.151 -0.161 RESID 9 (M): N 119.840 119.840 118.146 1.694 RESID 9 (M): C 178.760 178.760 178.464 0.296 RESID 9 (M): CA 58.240 58.240 59.431 -1.191 RESID 9 (M): CB 31.970 31.970 32.242 -0.272 RESID 10 (N): N 120.190 120.190 118.649 1.541 RESID 10 (N): C 176.660 176.660 177.783 -1.123 RESID 10 (N): CA 55.640 55.640 55.994 -0.354 RESID 10 (N): CB 38.310 38.310 38.219 0.091 RESID 11 (L): N 121.490 121.490 121.204 0.286 RESID 11 (L): C 177.690 177.690 177.947 -0.257 RESID 11 (L): CA 57.390 57.390 57.832 -0.442 RESID 11 (L): CB 40.980 40.980 41.514 -0.534 RESID 12 (A): N 120.380 120.380 121.577 -1.197 RESID 12 (A): C 179.910 179.910 179.456 0.454 RESID 12 (A): CA 54.890 54.890 55.122 -0.232 RESID 12 (A): CB 17.560 17.560 17.926 -0.366 RESID 13 (A): N 119.960 119.960 121.041 -1.081 RESID 13 (A): C 179.740 179.740 179.999 -0.259 RESID 13 (A): CA 54.830 54.830 54.634 0.196 RESID 13 (A): CB 17.520 17.520 18.261 -0.741 RESID 14 (I): N 118.040 118.040 119.840 -1.800 RESID 14 (I): C 178.220 178.220 177.747 0.473 RESID 14 (I): CA 64.360 64.360 65.146 -0.786 RESID 14 (I): CB 37.140 37.140 37.302 -0.162 RESID 15 (K): N 118.740 118.740 117.761 0.979 RESID 15 (K): C 177.440 177.440 178.747 -1.307 RESID 15 (K): CA 57.820 57.820 58.697 -0.877 RESID 15 (K): CB 32.890 32.890 31.893 0.997 RESID 16 (K): N 115.750 115.750 118.154 -2.404 RESID 16 (K): C 177.060 177.060 177.724 -0.664 RESID 16 (K): CA 58.560 58.560 58.682 -0.122 RESID 16 (K): CB 32.590 32.590 32.457 0.133 RESID 17 (I): N 115.830 115.830 116.365 -0.535 RESID 17 (I): C 175.500 175.500 176.369 -0.869 RESID 17 (I): CA 60.440 60.440 61.455 -1.015 RESID 17 (I): CB 38.960 38.960 39.298 -0.338 RESID 18 (D): N 119.320 119.320 121.634 -2.314 RESID 18 (D): CA 49.740 49.740 50.368 -0.628 RESID 18 (D): CB 40.710 40.710 41.875 -1.165 RESID 19 (P): CA 63.600 63.600 64.192 -0.592 RESID 19 (P): CB 32.010 32.010 31.723 0.287 RESID 20 (Y): N 115.540 115.540 114.722 0.818 RESID 20 (Y): C 175.350 175.350 174.494 0.856 RESID 20 (Y): CA 57.810 57.810 54.899 2.911 RESID 20 (Y): CB 37.140 37.140 36.667 0.473 RESID 21 (A): N 122.720 122.720 123.052 -0.332 RESID 21 (A): C 175.410 175.410 176.447 -1.037 RESID 21 (A): CA 54.330 54.330 51.260 3.070 RESID 21 (A): CB 20.690 20.690 19.271 1.419 RESID 22 (K): N 121.370 121.370 123.309 -1.939 RESID 22 (K): C 175.400 175.400 176.804 -1.404 RESID 22 (K): CA 56.820 56.820 57.292 -0.472 RESID 22 (K): CB 35.860 35.860 33.799 2.061 RESID 23 (E): N 113.820 113.820 117.566 -3.746 RESID 23 (E): C 174.470 174.470 174.602 -0.132 RESID 23 (E): CA 55.330 55.330 55.122 0.208 RESID 23 (E): CB 33.040 33.040 32.708 0.332 RESID 24 (I): N 125.650 125.650 121.687 3.963 RESID 24 (I): C 175.360 175.360 176.526 -1.166 RESID 24 (I): CA 62.770 62.770 61.712 1.058 RESID 24 (I): CB 38.610 38.610 39.262 -0.652 RESID 25 (V): N 127.290 127.290 126.884 0.406 RESID 25 (V): C 175.240 175.240 175.704 -0.464 RESID 25 (V): CA 63.620 63.620 64.247 -0.627 RESID 25 (V): CB 33.340 33.340 32.840 0.500 RESID 26 (D): N 117.410 117.410 116.863 0.547 RESID 26 (D): C 174.000 174.000 174.063 -0.063 RESID 26 (D): CA 53.030 53.030 53.377 -0.347 RESID 26 (D): CB 44.710 44.710 44.277 0.433 RESID 27 (S): N 115.600 115.600 116.664 -1.064 RESID 27 (S): C 172.420 172.420 172.559 -0.139 RESID 27 (S): CA 57.200 57.200 56.947 0.253 RESID 27 (S): CB 67.230 67.230 65.673 1.557 RESID 28 (S): N 113.820 113.820 118.807 -4.987 RESID 28 (S): C 176.140 176.140 175.855 0.285 RESID 28 (S): CA 57.840 57.840 55.989 1.851 RESID 28 (S): CB 65.830 65.830 64.968 0.862 RESID 29 (S): N 121.670 121.670 125.372 -3.702 RESID 29 (S): CA 61.900 61.900 61.416 0.484 RESID 29 (S): CB 63.720 63.720 63.579 0.141 RESID 30 (H): CA 56.630 56.630 56.005 0.625 RESID 31 (V): N 127.450 127.450 126.263 1.187 RESID 31 (V): C 173.480 173.480 173.412 0.068 RESID 31 (V): CA 60.330 60.330 60.987 -0.657 RESID 31 (V): CB 36.540 36.540 36.369 0.171 RESID 32 (A): N 125.580 125.580 127.220 -1.640 RESID 32 (A): C 175.260 175.260 175.231 0.029 RESID 32 (A): CA 50.810 50.810 49.782 1.028 RESID 32 (A): CB 23.020 23.020 22.925 0.094 RESID 33 (F): N 123.530 123.530 122.669 0.861 RESID 33 (F): C 174.210 174.210 173.681 0.529 RESID 33 (F): CA 56.050 56.050 56.967 -0.917 RESID 33 (F): CB 41.020 41.020 41.681 -0.661 RESID 34 (Y): N 130.040 130.040 126.443 3.597 RESID 34 (Y): C 173.300 173.300 174.996 -1.696 RESID 34 (Y): CA 57.500 57.500 57.152 0.348 RESID 34 (Y): CB 44.150 44.150 43.022 1.128 RESID 35 (T): N 109.080 109.080 118.275 -9.195 RESID 35 (T): C 172.150 172.150 172.603 -0.453 RESID 35 (T): CA 59.670 59.670 61.491 -1.821 RESID 35 (T): CB 70.820 70.820 71.591 -0.771 RESID 36 (F): N 126.090 126.090 125.487 0.603 RESID 36 (F): C 173.570 173.570 173.663 -0.093 RESID 36 (F): CA 57.910 57.910 56.241 1.669 RESID 36 (F): CB 38.770 38.770 41.348 -2.578 RESID 37 (N): N 128.500 128.500 125.312 3.188 RESID 37 (N): C 175.280 175.280 175.154 0.126 RESID 37 (N): CA 51.530 51.530 51.492 0.038 RESID 37 (N): CB 37.730 37.730 39.767 -2.037 RESID 38 (S): N 121.880 121.880 122.588 -0.708 RESID 38 (S): CB 63.050 63.050 63.061 -0.011 RESID 39 (S): C 175.410 175.410 175.781 -0.371 RESID 39 (S): CA 61.020 61.020 61.068 -0.048 RESID 39 (S): CB 62.700 62.700 63.340 -0.639 RESID 40 (Q): N 117.370 117.370 118.751 -1.381 RESID 40 (Q): C 174.910 174.910 175.657 -0.747 RESID 40 (Q): CA 54.800 54.800 55.680 -0.880 RESID 40 (Q): CB 29.810 29.810 29.517 0.293 RESID 41 (N): N 118.400 118.400 116.047 2.353 RESID 41 (N): C 173.240 173.240 173.450 -0.210 RESID 41 (N): CA 54.200 54.200 54.161 0.039 RESID 41 (N): CB 37.640 37.640 37.678 -0.038 RESID 42 (E): N 112.910 112.910 115.856 -2.946 RESID 42 (E): C 174.620 174.620 174.328 0.292 RESID 42 (E): CA 54.110 54.110 54.961 -0.851 RESID 42 (E): CB 34.450 34.450 33.618 0.832 RESID 43 (W): N 123.140 123.140 120.625 2.515 RESID 43 (W): C 175.850 175.850 176.828 -0.978 RESID 43 (W): CA 57.640 57.640 57.168 0.472 RESID 43 (W): CB 31.610 31.610 30.955 0.655 RESID 44 (E): N 120.660 120.660 123.115 -2.455 RESID 44 (E): C 175.030 175.030 175.642 -0.612 RESID 44 (E): CA 55.120 55.120 54.503 0.617 RESID 44 (E): CB 32.110 32.110 32.682 -0.572 RESID 45 (K): N 123.100 123.100 124.559 -1.459 RESID 45 (K): C 176.810 176.810 176.459 0.351 RESID 45 (K): CA 56.960 56.960 56.135 0.825 RESID 45 (K): CB 33.340 33.340 32.690 0.650 RESID 46 (T): N 114.570 114.570 116.804 -2.234 RESID 46 (T): C 174.130 174.130 174.598 -0.468 RESID 46 (T): CA 61.720 61.720 60.907 0.813 RESID 46 (T): CB 71.720 71.720 69.708 2.012 RESID 47 (D): N 118.590 118.590 119.529 -0.939 RESID 47 (D): C 174.390 174.390 175.631 -1.241 RESID 47 (D): CA 53.910 53.910 54.679 -0.769 RESID 47 (D): CB 39.870 39.870 40.500 -0.630 RESID 48 (V): N 118.730 118.730 121.245 -2.515 RESID 48 (V): C 174.840 174.840 173.727 1.113 RESID 48 (V): CA 62.360 62.360 61.576 0.784 RESID 48 (V): CB 32.390 32.390 31.682 0.708 RESID 49 (E): N 127.180 127.180 128.636 -1.456 RESID 49 (E): C 174.140 174.140 175.154 -1.014 RESID 49 (E): CA 55.230 55.230 55.157 0.073 RESID 49 (E): CB 32.870 32.870 32.550 0.320 RESID 50 (G): N 110.640 110.640 112.128 -1.488 RESID 50 (G): C 171.360 171.360 171.853 -0.493 RESID 50 (G): CA 45.720 45.720 45.039 0.681 RESID 51 (A): N 124.800 124.800 121.645 3.155 RESID 51 (A): C 174.220 174.220 175.663 -1.443 RESID 51 (A): CA 52.670 52.670 51.049 1.621 RESID 51 (A): CB 20.270 20.270 20.602 -0.333 RESID 52 (F): N 123.680 123.680 125.515 -1.835 RESID 52 (F): C 173.650 173.650 173.369 0.281 RESID 52 (F): CA 55.920 55.920 56.310 -0.390 RESID 52 (F): CB 43.700 43.700 41.352 2.348 RESID 53 (F): N 123.690 123.690 126.213 -2.523 RESID 53 (F): C 174.760 174.760 174.079 0.681 RESID 53 (F): CA 56.520 56.520 55.604 0.916 RESID 53 (F): CB 43.420 43.420 43.674 -0.254 RESID 54 (I): N 119.970 119.970 121.327 -1.357 RESID 54 (I): C 175.240 175.240 174.726 0.514 RESID 54 (I): CA 59.490 59.490 60.861 -1.371 RESID 54 (I): CB 38.890 38.890 39.505 -0.615 RESID 55 (Y): N 125.670 125.670 126.676 -1.006 RESID 55 (Y): C 170.980 170.980 174.872 -3.892 RESID 55 (Y): CA 55.320 55.320 54.503 0.817 RESID 55 (Y): CB 41.980 41.980 39.830 2.150 RESID 56 (H): N 121.710 121.710 122.817 -1.107 RESID 56 (H): C 175.000 175.000 173.407 1.593 RESID 56 (H): CA 52.730 52.730 54.692 -1.962 RESID 56 (H): CB 33.300 33.300 33.461 -0.161 RESID 57 (R): N 126.870 126.870 124.807 2.063 RESID 57 (R): C 174.770 174.770 173.955 0.815 RESID 57 (R): CA 55.030 55.030 54.969 0.061 RESID 57 (R): CB 35.090 35.090 33.657 1.433 RESID 58 (N): N 115.660 115.660 121.755 -6.095 RESID 58 (N): C 173.540 173.540 174.267 -0.727 RESID 58 (N): CA 52.770 52.770 53.687 -0.917 RESID 58 (N): CB 39.180 39.180 38.181 0.999 RESID 59 (A): N 120.190 120.190 120.630 -0.440 RESID 59 (A): C 173.000 173.000 174.639 -1.639 RESID 59 (A): CA 50.340 50.340 50.806 -0.466 RESID 59 (A): CB 21.880 21.880 20.941 0.939 RESID 60 (E): N 117.270 117.270 118.972 -1.702 RESID 60 (E): CA 54.510 54.510 54.570 -0.060 RESID 60 (E): CB 29.670 29.670 29.042 0.628 RESID 61 (P): CA 62.060 62.060 62.517 -0.457 RESID 61 (P): CB 33.630 33.630 32.153 1.477 RESID 62 (F): N 120.680 120.680 119.582 1.098 RESID 62 (F): C 174.840 174.840 175.675 -0.835 RESID 62 (F): CA 60.780 60.780 61.610 -0.830 RESID 62 (F): CB 39.220 39.220 39.794 -0.574 RESID 63 (H): N 115.820 115.820 112.966 2.854 RESID 63 (H): C 174.540 174.540 173.984 0.556 RESID 63 (H): CA 55.990 55.990 55.489 0.501 RESID 63 (H): CB 34.330 34.330 33.426 0.904 RESID 64 (S): N 114.040 114.040 116.681 -2.641 RESID 64 (S): C 169.620 169.620 172.172 -2.552 RESID 64 (S): CA 55.980 55.980 57.885 -1.905 RESID 64 (S): CB 66.770 66.770 65.672 1.098 RESID 65 (I): N 125.090 125.090 122.942 2.148 RESID 65 (I): C 174.630 174.630 173.868 0.762 RESID 65 (I): CA 60.220 60.220 60.575 -0.355 RESID 65 (I): CB 40.590 40.590 40.431 0.159 RESID 66 (F): N 127.730 127.730 126.511 1.219 RESID 66 (F): C 174.680 174.680 172.955 1.725 RESID 66 (F): CA 55.300 55.300 55.672 -0.372 RESID 66 (F): CB 45.030 45.030 43.127 1.903 RESID 67 (I): N 124.780 124.780 124.444 0.336 RESID 67 (I): C 174.180 174.180 173.635 0.545 RESID 67 (I): CA 59.670 59.670 59.637 0.033 RESID 67 (I): CB 40.720 40.720 41.427 -0.707 RESID 68 (N): N 124.620 124.620 124.827 -0.207 RESID 68 (N): C 174.260 174.260 173.914 0.346 RESID 68 (N): CA 51.070 51.070 51.795 -0.725 RESID 68 (N): CB 39.000 39.000 39.671 -0.671 RESID 69 (N): N 124.120 124.120 125.492 -1.372 RESID 69 (N): C 175.740 175.740 175.727 0.013 RESID 69 (N): CA 53.200 53.200 52.983 0.217 RESID 69 (N): CB 39.520 39.520 38.906 0.614 RESID 70 (R): N 123.310 123.310 128.047 -4.737 RESID 70 (R): CA 56.960 56.960 58.941 -1.981 RESID 70 (R): CB 31.060 31.060 30.579 0.481 RESID 73 (T): C 175.310 175.310 173.104 2.206 RESID 73 (T): CA 62.320 62.320 63.952 -1.632 RESID 73 (T): CB 69.070 69.070 66.816 2.254 RESID 74 (T): N 119.010 119.010 117.049 1.961 RESID 74 (T): C 173.810 173.810 173.385 0.425 RESID 74 (T): CA 62.700 62.700 61.020 1.680 RESID 74 (T): CB 69.750 69.750 71.448 -1.698 RESID 75 (S): N 120.750 120.750 120.656 0.094 RESID 75 (S): C 172.250 172.250 173.554 -1.304 RESID 75 (S): CA 58.300 58.300 58.172 0.128 RESID 75 (S): CB 65.290 65.290 64.092 1.198 RESID 76 (F): N 122.090 122.090 127.039 -4.949 RESID 76 (F): C 172.040 172.040 172.919 -0.879 RESID 76 (F): CA 57.780 57.780 57.251 0.529 RESID 76 (F): CB 43.300 43.300 41.472 1.828 RESID 77 (V): N 124.490 124.490 125.746 -1.256 RESID 77 (V): C 174.390 174.390 174.567 -0.177 RESID 77 (V): CA 59.740 59.740 60.276 -0.536 RESID 77 (V): CB 35.610 35.610 34.887 0.723 RESID 78 (E): N 125.760 125.760 125.856 -0.096 RESID 78 (E): CA 52.120 52.120 52.987 -0.867 RESID 78 (E): CB 33.790 33.790 33.408 0.382 RESID 79 (P): CA 62.770 62.770 62.455 0.315 RESID 79 (P): CB 32.560 32.560 32.665 -0.105 RESID 80 (I): N 123.190 123.190 123.182 0.008 RESID 80 (I): C 174.250 174.250 175.724 -1.474 RESID 80 (I): CA 61.420 61.420 61.610 -0.190 RESID 80 (I): CB 36.640 36.640 38.715 -2.075 RESID 81 (T): N 115.840 115.840 118.263 -2.423 RESID 81 (T): C 174.140 174.140 175.263 -1.123 RESID 81 (T): CA 59.500 59.500 60.546 -1.046 RESID 81 (T): CB 71.030 71.030 71.809 -0.779 RESID 82 (G): N 128.890 128.890 109.360 19.530 RESID 82 (G): C 176.630 176.630 174.448 2.182 RESID 82 (G): CA 46.420 46.420 45.249 1.171 RESID 83 (S): N 113.780 113.780 115.946 -2.166 RESID 83 (S): C 173.410 173.410 175.050 -1.640 RESID 83 (S): CA 57.840 57.840 58.331 -0.491 RESID 83 (S): CB 63.480 63.480 64.206 -0.726 RESID 84 (L): N 123.770 123.770 122.940 0.830 RESID 84 (L): C 175.350 175.350 176.296 -0.946 RESID 84 (L): CA 56.130 56.130 55.288 0.842 RESID 84 (L): CB 42.690 42.690 42.571 0.119 RESID 85 (E): N 124.380 124.380 123.081 1.299 RESID 85 (E): C 174.280 174.280 174.846 -0.566 RESID 85 (E): CA 54.870 54.870 55.334 -0.464 RESID 85 (E): CB 33.420 33.420 32.300 1.120 RESID 86 (L): N 121.400 121.400 124.448 -3.048 RESID 86 (L): C 177.240 177.240 176.832 0.408 RESID 86 (L): CA 54.490 54.490 53.805 0.685 RESID 86 (L): CB 46.120 46.120 44.519 1.601 RESID 87 (Q): N 121.690 121.690 119.391 2.299 RESID 87 (Q): C 173.460 173.460 173.955 -0.495 RESID 87 (Q): CA 56.080 56.080 54.768 1.312 RESID 87 (Q): CB 31.770 31.770 33.047 -1.278 RESID 88 (S): N 120.000 120.000 117.440 2.560 RESID 88 (S): C 174.930 174.930 173.964 0.966 RESID 88 (S): CA 57.540 57.540 57.490 0.050 RESID 88 (S): CB 63.750 63.750 63.291 0.459 RESID 89 (Q): N 129.170 129.170 127.442 1.728 RESID 89 (Q): CA 53.620 53.620 52.638 0.982 RESID 89 (Q): CB 29.500 29.500 29.866 -0.366 RESID 93 (L): C 173.810 173.810 174.338 -0.528 RESID 93 (L): CA 53.890 53.890 53.703 0.187 RESID 93 (L): CB 45.790 45.790 45.140 0.650 RESID 94 (L): N 125.950 125.950 127.704 -1.754 RESID 94 (L): C 175.680 175.680 174.324 1.356 RESID 94 (L): CA 54.970 54.970 53.983 0.987 RESID 94 (L): CB 44.280 44.280 46.204 -1.924 RESID 95 (Y): N 118.250 118.250 121.120 -2.870 RESID 95 (Y): C 171.830 171.830 173.456 -1.626 RESID 95 (Y): CA 57.120 57.120 55.374 1.746 RESID 95 (Y): CB 41.610 41.610 41.197 0.413 RESID 96 (R): N 114.570 114.570 119.168 -4.598 RESID 96 (R): CA 53.200 53.200 54.979 -1.779 RESID 96 (R): CB 32.980 32.980 32.840 0.140 RESID 99 (R): C 175.470 175.470 175.882 -0.412 RESID 99 (R): CB 29.380 29.380 28.243 1.137 RESID 100 (S): N 110.460 110.460 111.492 -1.032 RESID 100 (S): C 173.620 173.620 173.624 -0.004 RESID 100 (S): CA 59.570 59.570 59.541 0.029 RESID 100 (S): CB 62.640 62.640 62.538 0.102 RESID 101 (R): N 119.500 119.500 119.346 0.154 RESID 101 (R): C 174.900 174.900 174.645 0.255 RESID 101 (R): CA 55.510 55.510 55.376 0.134 RESID 101 (R): CB 30.470 30.470 32.348 -1.878 RESID 102 (I): N 124.730 124.730 121.926 2.804 RESID 102 (I): C 175.360 175.360 174.725 0.635 RESID 102 (I): CA 61.670 61.670 60.576 1.094 RESID 102 (I): CB 38.730 38.730 39.097 -0.367 RESID 103 (R): N 130.770 130.770 125.113 5.657 RESID 103 (R): C 173.480 173.480 174.246 -0.766 RESID 103 (R): CA 54.830 54.830 54.129 0.701 RESID 103 (R): CB 36.290 36.290 34.754 1.536 RESID 104 (G): N 128.260 128.260 107.532 20.728 RESID 104 (G): C 170.890 170.890 171.478 -0.588 RESID 104 (G): CA 46.440 46.440 44.455 1.985 RESID 105 (F): N 118.120 118.120 117.648 0.472 RESID 105 (F): C 173.920 173.920 173.712 0.208 RESID 105 (F): CA 54.660 54.660 56.529 -1.869 RESID 105 (F): CB 43.220 43.220 43.652 -0.432 RESID 106 (W): N 124.290 124.290 124.062 0.228 RESID 106 (W): CA 56.410 56.410 56.733 -0.322 RESID 106 (W): CB 31.880 31.880 32.171 -0.291 RESID 110 (S): C 175.240 175.240 175.786 -0.546 RESID 110 (S): CA 62.920 62.920 61.460 1.460 RESID 110 (S): CB 64.980 64.980 63.333 1.647 RESID 111 (E): N 122.310 122.310 119.510 2.800 RESID 111 (E): C 179.150 179.150 178.350 0.800 RESID 111 (E): CA 59.540 59.540 59.331 0.209 RESID 111 (E): CB 28.570 28.570 29.262 -0.692 RESID 112 (E): N 118.920 118.920 119.913 -0.993 RESID 112 (E): C 176.360 176.360 178.395 -2.035 RESID 112 (E): CA 58.080 58.080 59.069 -0.989 RESID 112 (E): CB 30.240 30.240 29.455 0.785 RESID 113 (C): N 117.090 117.090 117.391 -0.301 RESID 113 (C): C 176.110 176.110 176.284 -0.174 RESID 113 (C): CA 61.500 61.500 61.700 -0.200 RESID 113 (C): CB 26.800 26.800 26.151 0.649 RESID 114 (D): N 118.820 118.820 120.734 -1.914 RESID 114 (D): C 178.460 178.460 178.505 -0.045 RESID 114 (D): CA 57.340 57.340 57.474 -0.134 RESID 114 (D): CB 41.070 41.070 40.192 0.878 RESID 115 (R): N 120.870 120.870 120.030 0.840 RESID 115 (R): C 179.440 179.440 178.385 1.055 RESID 115 (R): CA 59.650 59.650 59.354 0.296 RESID 115 (R): CB 30.700 30.700 30.048 0.652 RESID 116 (I): N 119.500 119.500 118.802 0.698 RESID 116 (I): C 177.680 177.680 177.900 -0.220 RESID 116 (I): CA 61.940 61.940 63.942 -2.002 RESID 116 (I): CB 34.720 34.720 36.576 -1.856 RESID 117 (S): N 115.890 115.890 115.866 0.024 RESID 117 (S): C 176.720 176.720 176.868 -0.148 RESID 117 (S): CA 62.630 62.630 62.011 0.619 RESID 117 (S): CB 62.660 62.660 62.608 0.052 RESID 118 (G): N 130.780 130.780 110.669 20.111 RESID 118 (G): C 176.570 176.570 175.867 0.703 RESID 118 (G): CA 47.090 47.090 47.085 0.005 RESID 119 (L): N 124.450 124.450 122.542 1.908 RESID 119 (L): C 179.470 179.470 179.031 0.439 RESID 119 (L): CA 57.810 57.810 57.873 -0.063 RESID 119 (L): CB 42.310 42.310 41.821 0.489 RESID 120 (V): N 119.140 119.140 119.253 -0.113 RESID 120 (V): C 177.380 177.380 178.259 -0.879 RESID 120 (V): CA 67.430 67.430 66.502 0.928 RESID 120 (V): CB 30.870 30.870 30.856 0.014 RESID 121 (N): N 116.650 116.650 118.487 -1.837 RESID 121 (N): C 178.330 178.330 177.905 0.425 RESID 121 (N): CA 56.670 56.670 56.233 0.437 RESID 121 (N): CB 38.560 38.560 37.748 0.812 RESID 122 (G): N 129.450 129.450 108.614 20.836 RESID 122 (G): C 176.190 176.190 175.852 0.338 RESID 122 (G): CA 46.780 46.780 46.842 -0.062 RESID 123 (L): N 121.510 121.510 121.862 -0.352 RESID 123 (L): C 179.060 179.060 179.677 -0.617 RESID 123 (L): CA 56.390 56.390 57.428 -1.038 RESID 123 (L): CB 41.590 41.590 41.529 0.061 RESID 124 (L): N 119.080 119.080 117.546 1.534 RESID 124 (L): C 177.880 177.880 178.154 -0.274 RESID 124 (L): CA 56.280 56.280 57.375 -1.095 RESID 124 (L): CB 42.300 42.300 41.753 0.547 RESID 125 (K): N 118.600 118.600 113.474 5.126 RESID 125 (K): C 176.540 176.540 176.164 0.376 RESID 125 (K): CA 56.470 56.470 55.718 0.752 RESID 125 (K): CB 32.730 32.730 32.631 0.099 RESID 126 (S): N 116.570 116.570 115.832 0.738 RESID 126 (S): C 173.590 173.590 173.544 0.046 RESID 126 (S): CA 58.550 58.550 57.334 1.216 RESID 126 (S): CB 63.880 63.880 64.892 -1.012 N HA C CA CB H RESID 3 (D): -0.311 ----- -0.051 0.978 -0.228 ----- RESID 4 (E): -2.676 ----- -1.030 -0.911 0.116 ----- RESID 5 (S): 1.034 ----- ----- -0.573 0.224 ----- RESID 6 (I): 4.791 ----- 0.099 0.553 0.803 ----- RESID 7 (T): 1.135 ----- -0.457 -0.799 0.209 ----- RESID 8 (R): -1.121 ----- 0.507 -0.181 -0.161 ----- RESID 9 (M): 1.694 ----- 0.296 -1.191 -0.272 ----- RESID 10 (N): 1.541 ----- -1.123 -0.354 0.091 ----- RESID 11 (L): 0.286 ----- -0.257 -0.442 -0.534 ----- RESID 12 (A): -1.197 ----- 0.454 -0.232 -0.366 ----- RESID 13 (A): -1.081 ----- -0.259 0.196 -0.741 ----- RESID 14 (I): -1.800 ----- 0.473 -0.786 -0.162 ----- RESID 15 (K): 0.979 ----- -1.307 -0.877 0.997 ----- RESID 16 (K): -2.404 ----- -0.664 -0.122 0.133 ----- RESID 17 (I): -0.535 ----- -0.869 -1.015 -0.338 ----- RESID 18 (D): -2.314 ----- ----- -0.628 -1.165 ----- RESID 19 (P): ----- ----- ----- -0.592 0.287 ----- RESID 20 (Y): 0.818 ----- 0.856 2.911 0.473 ----- RESID 21 (A): -0.332 ----- -1.037 3.070 1.419 ----- RESID 22 (K): -1.939 ----- -1.404 -0.472 2.061 ----- RESID 23 (E): -3.746 ----- -0.132 0.208 0.332 ----- RESID 24 (I): 3.963 ----- -1.166 1.058 -0.652 ----- RESID 25 (V): 0.406 ----- -0.464 -0.627 0.500 ----- RESID 26 (D): 0.547 ----- -0.063 -0.347 0.433 ----- RESID 27 (S): -1.064 ----- -0.139 0.253 1.557 ----- RESID 28 (S): -4.987 ----- 0.285 1.851 0.862 ----- RESID 29 (S): -3.702 ----- ----- 0.484 0.141 ----- RESID 30 (H): ----- ----- ----- 0.625 ----- ----- RESID 31 (V): 1.187 ----- 0.068 -0.657 0.171 ----- RESID 32 (A): -1.640 ----- 0.029 1.028 0.094 ----- RESID 33 (F): 0.861 ----- 0.529 -0.917 -0.661 ----- RESID 34 (Y): 3.597 ----- -1.696 0.348 1.128 ----- RESID 35 (T): -9.195 ----- -0.453 -1.821 -0.771 ----- RESID 36 (F): 0.603 ----- -0.093 1.669 -2.578 ----- RESID 37 (N): 3.188 ----- 0.126 0.038 -2.037 ----- RESID 38 (S): -0.708 ----- ----- ----- -0.011 ----- RESID 39 (S): ----- ----- -0.371 -0.048 -0.639 ----- RESID 40 (Q): -1.381 ----- -0.747 -0.880 0.293 ----- RESID 41 (N): 2.353 ----- -0.210 0.039 -0.038 ----- RESID 42 (E): -2.946 ----- 0.292 -0.851 0.832 ----- RESID 43 (W): 2.515 ----- -0.978 0.472 0.655 ----- RESID 44 (E): -2.455 ----- -0.612 0.617 -0.572 ----- RESID 45 (K): -1.459 ----- 0.351 0.825 0.650 ----- RESID 46 (T): -2.234 ----- -0.468 0.813 2.012 ----- RESID 47 (D): -0.939 ----- -1.241 -0.769 -0.630 ----- RESID 48 (V): -2.515 ----- 1.113 0.784 0.708 ----- RESID 49 (E): -1.456 ----- -1.014 0.073 0.320 ----- RESID 50 (G): -1.488 ----- -0.493 0.681 ----- ----- RESID 51 (A): 3.155 ----- -1.443 1.621 -0.333 ----- RESID 52 (F): -1.835 ----- 0.281 -0.390 2.348 ----- RESID 53 (F): -2.523 ----- 0.681 0.916 -0.254 ----- RESID 54 (I): -1.357 ----- 0.514 -1.371 -0.615 ----- RESID 55 (Y): -1.006 ----- -3.892 0.817 2.150 ----- RESID 56 (H): -1.107 ----- 1.593 -1.962 -0.161 ----- RESID 57 (R): 2.063 ----- 0.815 0.061 1.433 ----- RESID 58 (N): -6.095 ----- -0.727 -0.917 0.999 ----- RESID 59 (A): -0.440 ----- -1.639 -0.466 0.939 ----- RESID 60 (E): -1.702 ----- ----- -0.060 0.628 ----- RESID 61 (P): ----- ----- ----- -0.457 1.477 ----- RESID 62 (F): 1.098 ----- -0.835 -0.830 -0.574 ----- RESID 63 (H): 2.854 ----- 0.556 0.501 0.904 ----- RESID 64 (S): -2.641 ----- -2.552 -1.905 1.098 ----- RESID 65 (I): 2.148 ----- 0.762 -0.355 0.159 ----- RESID 66 (F): 1.219 ----- 1.725 -0.372 1.903 ----- RESID 67 (I): 0.336 ----- 0.545 0.033 -0.707 ----- RESID 68 (N): -0.207 ----- 0.346 -0.725 -0.671 ----- RESID 69 (N): -1.372 ----- 0.013 0.217 0.614 ----- RESID 70 (R): -4.737 ----- ----- -1.981 0.481 ----- RESID 73 (T): ----- ----- 2.206 -1.632 2.254 ----- RESID 74 (T): 1.961 ----- 0.425 1.680 -1.698 ----- RESID 75 (S): 0.094 ----- -1.304 0.128 1.198 ----- RESID 76 (F): -4.949 ----- -0.879 0.529 1.828 ----- RESID 77 (V): -1.256 ----- -0.177 -0.536 0.723 ----- RESID 78 (E): -0.096 ----- ----- -0.867 0.382 ----- RESID 79 (P): ----- ----- ----- 0.315 -0.105 ----- RESID 80 (I): 0.008 ----- -1.474 -0.190 -2.075 ----- RESID 81 (T): -2.423 ----- -1.123 -1.046 -0.779 ----- RESID 82 (G): 19.530 ----- 2.182 1.171 ----- ----- RESID 83 (S): -2.166 ----- -1.640 -0.491 -0.726 ----- RESID 84 (L): 0.830 ----- -0.946 0.842 0.119 ----- RESID 85 (E): 1.299 ----- -0.566 -0.464 1.120 ----- RESID 86 (L): -3.048 ----- 0.408 0.685 1.601 ----- RESID 87 (Q): 2.299 ----- -0.495 1.312 -1.278 ----- RESID 88 (S): 2.560 ----- 0.966 0.050 0.459 ----- RESID 89 (Q): 1.728 ----- ----- 0.982 -0.366 ----- RESID 93 (L): ----- ----- -0.528 0.187 0.650 ----- RESID 94 (L): -1.754 ----- 1.356 0.987 -1.924 ----- RESID 95 (Y): -2.870 ----- -1.626 1.746 0.413 ----- RESID 96 (R): -4.598 ----- ----- -1.779 0.140 ----- RESID 99 (R): ----- ----- -0.412 ----- 1.137 ----- RESID 100 (S): -1.032 ----- -0.004 0.029 0.102 ----- RESID 101 (R): 0.154 ----- 0.255 0.134 -1.878 ----- RESID 102 (I): 2.804 ----- 0.635 1.094 -0.367 ----- RESID 103 (R): 5.657 ----- -0.766 0.701 1.536 ----- RESID 104 (G): 20.728 ----- -0.588 1.985 ----- ----- RESID 105 (F): 0.472 ----- 0.208 -1.869 -0.432 ----- RESID 106 (W): 0.228 ----- ----- -0.322 -0.291 ----- RESID 110 (S): ----- ----- -0.546 1.460 1.647 ----- RESID 111 (E): 2.800 ----- 0.800 0.209 -0.692 ----- RESID 112 (E): -0.993 ----- -2.035 -0.989 0.785 ----- RESID 113 (C): -0.301 ----- -0.174 -0.200 0.649 ----- RESID 114 (D): -1.914 ----- -0.045 -0.134 0.878 ----- RESID 115 (R): 0.840 ----- 1.055 0.296 0.652 ----- RESID 116 (I): 0.698 ----- -0.220 -2.002 -1.856 ----- RESID 117 (S): 0.024 ----- -0.148 0.619 0.052 ----- RESID 118 (G): 20.111 ----- 0.703 0.005 ----- ----- RESID 119 (L): 1.908 ----- 0.439 -0.063 0.489 ----- RESID 120 (V): -0.113 ----- -0.879 0.928 0.014 ----- RESID 121 (N): -1.837 ----- 0.425 0.437 0.812 ----- RESID 122 (G): 20.836 ----- 0.338 -0.062 ----- ----- RESID 123 (L): -0.352 ----- -0.617 -1.038 0.061 ----- RESID 124 (L): 1.534 ----- -0.274 -1.095 0.547 ----- RESID 125 (K): 5.126 ----- 0.376 0.752 0.099 ----- RESID 126 (S): 0.738 ----- 0.046 1.216 -1.012 ----- DATA CS_STAT_INFO N RMS: 4.608 ppm Count: 106 Average Difference: -0.460 +/- 4.607 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 101 Average Difference: 0.192 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 113 Average Difference: -0.027 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 109 Average Difference: -0.180 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.600 -0.640 RESID 2 (A): C 177.620 177.620 176.949 0.671 RESID 2 (A): CA 52.910 52.910 51.807 1.103 RESID 2 (A): CB 19.050 19.050 19.692 -0.642 RESID 3 (D): N 119.570 119.570 122.423 -2.853 RESID 3 (D): C 177.150 177.150 176.457 0.693 RESID 3 (D): CA 54.800 54.800 53.870 0.930 RESID 3 (D): CB 41.610 41.610 41.621 -0.011 RESID 4 (E): N 123.110 123.110 126.336 -3.226 RESID 4 (E): C 177.710 177.710 178.320 -0.610 RESID 4 (E): CA 58.390 58.390 58.904 -0.514 RESID 4 (E): CB 29.800 29.800 29.877 -0.077 RESID 5 (S): N 116.020 116.020 115.670 0.350 RESID 5 (S): CA 60.870 60.870 61.313 -0.443 RESID 5 (S): CB 62.940 62.940 63.029 -0.089 RESID 6 (I): N 123.790 123.790 121.074 2.716 RESID 6 (I): C 178.180 178.180 178.034 0.146 RESID 6 (I): CA 63.670 63.670 63.507 0.163 RESID 6 (I): CB 37.660 37.660 36.706 0.954 RESID 7 (T): N 117.450 117.450 117.029 0.421 RESID 7 (T): C 176.030 176.030 176.754 -0.724 RESID 7 (T): CA 66.370 66.370 66.801 -0.431 RESID 7 (T): CB 68.640 68.640 68.624 0.016 RESID 8 (R): N 120.770 120.770 121.825 -1.055 RESID 8 (R): C 179.040 179.040 178.458 0.582 RESID 8 (R): CA 59.390 59.390 58.819 0.571 RESID 8 (R): CB 29.990 29.990 29.753 0.237 RESID 9 (M): N 119.840 119.840 118.113 1.727 RESID 9 (M): C 178.760 178.760 178.453 0.307 RESID 9 (M): CA 58.240 58.240 59.645 -1.405 RESID 9 (M): CB 31.970 31.970 32.221 -0.251 RESID 10 (N): N 120.190 120.190 118.883 1.307 RESID 10 (N): C 176.660 176.660 177.673 -1.013 RESID 10 (N): CA 55.640 55.640 56.248 -0.608 RESID 10 (N): CB 38.310 38.310 38.496 -0.186 RESID 11 (L): N 121.490 121.490 120.728 0.762 RESID 11 (L): C 177.690 177.690 177.853 -0.163 RESID 11 (L): CA 57.390 57.390 57.713 -0.323 RESID 11 (L): CB 40.980 40.980 41.560 -0.581 RESID 12 (A): N 120.380 120.380 121.658 -1.278 RESID 12 (A): C 179.910 179.910 179.463 0.447 RESID 12 (A): CA 54.890 54.890 55.111 -0.221 RESID 12 (A): CB 17.560 17.560 17.935 -0.375 RESID 13 (A): N 119.960 119.960 121.047 -1.087 RESID 13 (A): C 179.740 179.740 179.997 -0.257 RESID 13 (A): CA 54.830 54.830 54.632 0.198 RESID 13 (A): CB 17.520 17.520 18.249 -0.729 RESID 14 (I): N 118.040 118.040 119.855 -1.815 RESID 14 (I): C 178.220 178.220 177.745 0.475 RESID 14 (I): CA 64.360 64.360 65.116 -0.756 RESID 14 (I): CB 37.140 37.140 37.328 -0.188 RESID 15 (K): N 118.740 118.740 117.272 1.468 RESID 15 (K): C 177.440 177.440 178.122 -0.682 RESID 15 (K): CA 57.820 57.820 58.423 -0.603 RESID 15 (K): CB 32.890 32.890 31.831 1.059 RESID 16 (K): N 115.750 115.750 118.786 -3.036 RESID 16 (K): C 177.060 177.060 177.424 -0.364 RESID 16 (K): CA 58.560 58.560 58.743 -0.183 RESID 16 (K): CB 32.590 32.590 32.658 -0.068 RESID 17 (I): N 115.830 115.830 115.611 0.219 RESID 17 (I): C 175.500 175.500 175.926 -0.426 RESID 17 (I): CA 60.440 60.440 61.359 -0.919 RESID 17 (I): CB 38.960 38.960 39.454 -0.494 RESID 18 (D): N 119.320 119.320 120.727 -1.407 RESID 18 (D): CA 49.740 49.740 50.351 -0.611 RESID 18 (D): CB 40.710 40.710 40.967 -0.257 RESID 19 (P): CA 63.600 63.600 64.141 -0.541 RESID 19 (P): CB 32.010 32.010 31.690 0.320 RESID 20 (Y): N 115.540 115.540 113.479 2.061 RESID 20 (Y): C 175.350 175.350 174.729 0.621 RESID 20 (Y): CA 57.810 57.810 55.302 2.508 RESID 20 (Y): CB 37.140 37.140 36.960 0.180 RESID 21 (A): N 122.720 122.720 122.782 -0.062 RESID 21 (A): C 175.410 175.410 176.124 -0.714 RESID 21 (A): CA 54.330 54.330 51.734 2.596 RESID 21 (A): CB 20.690 20.690 18.665 2.025 RESID 22 (K): N 121.370 121.370 125.085 -3.715 RESID 22 (K): C 175.400 175.400 176.356 -0.956 RESID 22 (K): CA 56.820 56.820 57.299 -0.479 RESID 22 (K): CB 35.860 35.860 34.224 1.636 RESID 23 (E): N 113.820 113.820 115.940 -2.120 RESID 23 (E): C 174.470 174.470 174.404 0.066 RESID 23 (E): CA 55.330 55.330 54.714 0.616 RESID 23 (E): CB 33.040 33.040 32.703 0.338 RESID 24 (I): N 125.650 125.650 122.543 3.107 RESID 24 (I): C 175.360 175.360 176.380 -1.020 RESID 24 (I): CA 62.770 62.770 61.549 1.221 RESID 24 (I): CB 38.610 38.610 39.348 -0.738 RESID 25 (V): N 127.290 127.290 126.952 0.338 RESID 25 (V): C 175.240 175.240 176.067 -0.827 RESID 25 (V): CA 63.620 63.620 63.444 0.176 RESID 25 (V): CB 33.340 33.340 32.442 0.898 RESID 26 (D): N 117.410 117.410 117.282 0.128 RESID 26 (D): C 174.000 174.000 174.162 -0.162 RESID 26 (D): CA 53.030 53.030 53.626 -0.596 RESID 26 (D): CB 44.710 44.710 44.259 0.451 RESID 27 (S): N 115.600 115.600 116.619 -1.019 RESID 27 (S): C 172.420 172.420 172.955 -0.535 RESID 27 (S): CA 57.200 57.200 56.983 0.217 RESID 27 (S): CB 67.230 67.230 65.836 1.394 RESID 28 (S): N 113.820 113.820 118.728 -4.908 RESID 28 (S): C 176.140 176.140 176.301 -0.161 RESID 28 (S): CA 57.840 57.840 55.336 2.504 RESID 28 (S): CB 65.830 65.830 65.444 0.386 RESID 29 (S): N 121.670 121.670 123.687 -2.017 RESID 29 (S): CA 61.900 61.900 61.567 0.333 RESID 29 (S): CB 63.720 63.720 63.658 0.062 RESID 30 (H): CA 56.630 56.630 56.112 0.518 RESID 31 (V): N 127.450 127.450 125.746 1.704 RESID 31 (V): C 173.480 173.480 173.279 0.201 RESID 31 (V): CA 60.330 60.330 60.691 -0.361 RESID 31 (V): CB 36.540 36.540 36.804 -0.264 RESID 32 (A): N 125.580 125.580 126.172 -0.592 RESID 32 (A): C 175.260 175.260 175.107 0.153 RESID 32 (A): CA 50.810 50.810 49.831 0.979 RESID 32 (A): CB 23.020 23.020 23.027 -0.007 RESID 33 (F): N 123.530 123.530 122.458 1.072 RESID 33 (F): C 174.210 174.210 173.466 0.744 RESID 33 (F): CA 56.050 56.050 56.891 -0.841 RESID 33 (F): CB 41.020 41.020 41.934 -0.915 RESID 34 (Y): N 130.040 130.040 125.805 4.235 RESID 34 (Y): C 173.300 173.300 174.992 -1.692 RESID 34 (Y): CA 57.500 57.500 56.961 0.539 RESID 34 (Y): CB 44.150 44.150 42.603 1.547 RESID 35 (T): N 109.080 109.080 118.492 -9.412 RESID 35 (T): C 172.150 172.150 172.771 -0.621 RESID 35 (T): CA 59.670 59.670 61.846 -2.176 RESID 35 (T): CB 70.820 70.820 71.421 -0.601 RESID 36 (F): N 126.090 126.090 125.570 0.520 RESID 36 (F): C 173.570 173.570 173.630 -0.060 RESID 36 (F): CA 57.910 57.910 56.295 1.615 RESID 36 (F): CB 38.770 38.770 41.471 -2.701 RESID 37 (N): N 128.500 128.500 125.147 3.353 RESID 37 (N): C 175.280 175.280 175.337 -0.057 RESID 37 (N): CA 51.530 51.530 51.313 0.216 RESID 37 (N): CB 37.730 37.730 39.037 -1.307 RESID 38 (S): N 121.880 121.880 122.560 -0.680 RESID 38 (S): CB 63.050 63.050 63.132 -0.082 RESID 39 (S): C 175.410 175.410 175.854 -0.444 RESID 39 (S): CA 61.020 61.020 60.717 0.303 RESID 39 (S): CB 62.700 62.700 63.275 -0.575 RESID 40 (Q): N 117.370 117.370 119.394 -2.024 RESID 40 (Q): C 174.910 174.910 176.002 -1.092 RESID 40 (Q): CA 54.800 54.800 55.606 -0.806 RESID 40 (Q): CB 29.810 29.810 29.561 0.249 RESID 41 (N): N 118.400 118.400 116.323 2.077 RESID 41 (N): C 173.240 173.240 173.641 -0.401 RESID 41 (N): CA 54.200 54.200 54.170 0.030 RESID 41 (N): CB 37.640 37.640 37.932 -0.292 RESID 42 (E): N 112.910 112.910 116.777 -3.867 RESID 42 (E): C 174.620 174.620 174.362 0.258 RESID 42 (E): CA 54.110 54.110 55.008 -0.898 RESID 42 (E): CB 34.450 34.450 33.438 1.012 RESID 43 (W): N 123.140 123.140 120.549 2.591 RESID 43 (W): C 175.850 175.850 176.749 -0.899 RESID 43 (W): CA 57.640 57.640 57.252 0.388 RESID 43 (W): CB 31.610 31.610 30.909 0.701 RESID 44 (E): N 120.660 120.660 124.102 -3.442 RESID 44 (E): C 175.030 175.030 175.041 -0.011 RESID 44 (E): CA 55.120 55.120 54.553 0.567 RESID 44 (E): CB 32.110 32.110 33.159 -1.049 RESID 45 (K): N 123.100 123.100 127.802 -4.702 RESID 45 (K): C 176.810 176.810 176.600 0.210 RESID 45 (K): CA 56.960 56.960 56.528 0.432 RESID 45 (K): CB 33.340 33.340 32.954 0.386 RESID 46 (T): N 114.570 114.570 117.376 -2.806 RESID 46 (T): C 174.130 174.130 174.486 -0.356 RESID 46 (T): CA 61.720 61.720 60.572 1.148 RESID 46 (T): CB 71.720 71.720 70.316 1.404 RESID 47 (D): N 118.590 118.590 119.720 -1.130 RESID 47 (D): C 174.390 174.390 175.107 -0.717 RESID 47 (D): CA 53.910 53.910 54.501 -0.591 RESID 47 (D): CB 39.870 39.870 40.059 -0.189 RESID 48 (V): N 118.730 118.730 121.407 -2.677 RESID 48 (V): C 174.840 174.840 173.800 1.040 RESID 48 (V): CA 62.360 62.360 61.729 0.631 RESID 48 (V): CB 32.390 32.390 32.277 0.113 RESID 49 (E): N 127.180 127.180 128.594 -1.414 RESID 49 (E): C 174.140 174.140 175.072 -0.932 RESID 49 (E): CA 55.230 55.230 55.050 0.180 RESID 49 (E): CB 32.870 32.870 32.291 0.579 RESID 50 (G): N 110.640 110.640 112.125 -1.485 RESID 50 (G): C 171.360 171.360 171.934 -0.574 RESID 50 (G): CA 45.720 45.720 45.031 0.690 RESID 51 (A): N 124.800 124.800 121.735 3.065 RESID 51 (A): C 174.220 174.220 175.765 -1.545 RESID 51 (A): CA 52.670 52.670 51.298 1.372 RESID 51 (A): CB 20.270 20.270 20.477 -0.207 RESID 52 (F): N 123.680 123.680 125.734 -2.054 RESID 52 (F): C 173.650 173.650 173.387 0.263 RESID 52 (F): CA 55.920 55.920 56.243 -0.323 RESID 52 (F): CB 43.700 43.700 41.453 2.247 RESID 53 (F): N 123.690 123.690 126.306 -2.616 RESID 53 (F): C 174.760 174.760 174.070 0.690 RESID 53 (F): CA 56.520 56.520 55.602 0.918 RESID 53 (F): CB 43.420 43.420 43.642 -0.222 RESID 54 (I): N 119.970 119.970 121.355 -1.385 RESID 54 (I): C 175.240 175.240 174.708 0.532 RESID 54 (I): CA 59.490 59.490 60.834 -1.344 RESID 54 (I): CB 38.890 38.890 39.436 -0.546 RESID 55 (Y): N 125.670 125.670 126.679 -1.009 RESID 55 (Y): C 170.980 170.980 174.924 -3.944 RESID 55 (Y): CA 55.320 55.320 54.565 0.755 RESID 55 (Y): CB 41.980 41.980 39.880 2.099 RESID 56 (H): N 121.710 121.710 122.668 -0.958 RESID 56 (H): C 175.000 175.000 173.428 1.572 RESID 56 (H): CA 52.730 52.730 54.541 -1.811 RESID 56 (H): CB 33.300 33.300 33.528 -0.228 RESID 57 (R): N 126.870 126.870 124.739 2.131 RESID 57 (R): C 174.770 174.770 174.041 0.729 RESID 57 (R): CA 55.030 55.030 55.065 -0.035 RESID 57 (R): CB 35.090 35.090 33.590 1.500 RESID 58 (N): N 115.660 115.660 120.827 -5.167 RESID 58 (N): C 173.540 173.540 174.054 -0.514 RESID 58 (N): CA 52.770 52.770 53.888 -1.118 RESID 58 (N): CB 39.180 39.180 38.124 1.056 RESID 59 (A): N 120.190 120.190 121.141 -0.951 RESID 59 (A): C 173.000 173.000 174.979 -1.979 RESID 59 (A): CA 50.340 50.340 50.832 -0.492 RESID 59 (A): CB 21.880 21.880 21.066 0.814 RESID 60 (E): N 117.270 117.270 119.892 -2.622 RESID 60 (E): CA 54.510 54.510 54.784 -0.274 RESID 60 (E): CB 29.670 29.670 29.547 0.122 RESID 61 (P): CA 62.060 62.060 62.547 -0.487 RESID 61 (P): CB 33.630 33.630 32.429 1.201 RESID 62 (F): N 120.680 120.680 119.384 1.296 RESID 62 (F): C 174.840 174.840 175.571 -0.731 RESID 62 (F): CA 60.780 60.780 61.670 -0.890 RESID 62 (F): CB 39.220 39.220 39.812 -0.592 RESID 63 (H): N 115.820 115.820 113.025 2.795 RESID 63 (H): C 174.540 174.540 173.903 0.637 RESID 63 (H): CA 55.990 55.990 55.705 0.285 RESID 63 (H): CB 34.330 34.330 33.662 0.668 RESID 64 (S): N 114.040 114.040 116.659 -2.619 RESID 64 (S): C 169.620 169.620 172.310 -2.690 RESID 64 (S): CA 55.980 55.980 57.730 -1.750 RESID 64 (S): CB 66.770 66.770 65.607 1.163 RESID 65 (I): N 125.090 125.090 122.948 2.142 RESID 65 (I): C 174.630 174.630 173.892 0.738 RESID 65 (I): CA 60.220 60.220 60.592 -0.372 RESID 65 (I): CB 40.590 40.590 40.676 -0.086 RESID 66 (F): N 127.730 127.730 126.665 1.065 RESID 66 (F): C 174.680 174.680 173.002 1.678 RESID 66 (F): CA 55.300 55.300 55.687 -0.387 RESID 66 (F): CB 45.030 45.030 43.221 1.809 RESID 67 (I): N 124.780 124.780 124.339 0.441 RESID 67 (I): C 174.180 174.180 173.706 0.474 RESID 67 (I): CA 59.670 59.670 59.630 0.040 RESID 67 (I): CB 40.720 40.720 41.409 -0.689 RESID 68 (N): N 124.620 124.620 124.605 0.015 RESID 68 (N): C 174.260 174.260 173.976 0.284 RESID 68 (N): CA 51.070 51.070 51.803 -0.733 RESID 68 (N): CB 39.000 39.000 39.669 -0.668 RESID 69 (N): N 124.120 124.120 125.314 -1.194 RESID 69 (N): C 175.740 175.740 176.086 -0.346 RESID 69 (N): CA 53.200 53.200 52.965 0.235 RESID 69 (N): CB 39.520 39.520 38.809 0.711 RESID 70 (R): N 123.310 123.310 127.014 -3.704 RESID 70 (R): CA 56.960 56.960 58.917 -1.957 RESID 70 (R): CB 31.060 31.060 30.562 0.498 RESID 73 (T): C 175.310 175.310 173.641 1.669 RESID 73 (T): CA 62.320 62.320 63.482 -1.162 RESID 73 (T): CB 69.070 69.070 65.973 3.097 RESID 74 (T): N 119.010 119.010 115.330 3.680 RESID 74 (T): C 173.810 173.810 173.098 0.712 RESID 74 (T): CA 62.700 62.700 60.605 2.095 RESID 74 (T): CB 69.750 69.750 72.179 -2.429 RESID 75 (S): N 120.750 120.750 117.839 2.911 RESID 75 (S): C 172.250 172.250 173.351 -1.101 RESID 75 (S): CA 58.300 58.300 57.433 0.867 RESID 75 (S): CB 65.290 65.290 64.988 0.302 RESID 76 (F): N 122.090 122.090 125.837 -3.747 RESID 76 (F): C 172.040 172.040 172.650 -0.610 RESID 76 (F): CA 57.780 57.780 57.792 -0.012 RESID 76 (F): CB 43.300 43.300 42.723 0.577 RESID 77 (V): N 124.490 124.490 126.410 -1.920 RESID 77 (V): C 174.390 174.390 173.401 0.989 RESID 77 (V): CA 59.740 59.740 59.577 0.163 RESID 77 (V): CB 35.610 35.610 35.033 0.577 RESID 78 (E): N 125.760 125.760 126.954 -1.194 RESID 78 (E): CA 52.120 52.120 52.678 -0.558 RESID 78 (E): CB 33.790 33.790 33.204 0.586 RESID 79 (P): CA 62.770 62.770 62.496 0.274 RESID 79 (P): CB 32.560 32.560 32.662 -0.102 RESID 80 (I): N 123.190 123.190 124.217 -1.027 RESID 80 (I): C 174.250 174.250 176.297 -2.047 RESID 80 (I): CA 61.420 61.420 61.443 -0.023 RESID 80 (I): CB 36.640 36.640 37.731 -1.091 RESID 81 (T): N 115.840 115.840 119.082 -3.242 RESID 81 (T): C 174.140 174.140 175.531 -1.391 RESID 81 (T): CA 59.500 59.500 60.559 -1.059 RESID 81 (T): CB 71.030 71.030 70.577 0.453 RESID 82 (G): N 128.890 128.890 107.522 21.368 RESID 82 (G): C 176.630 176.630 174.908 1.722 RESID 82 (G): CA 46.420 46.420 45.197 1.223 RESID 83 (S): N 113.780 113.780 114.728 -0.948 RESID 83 (S): C 173.410 173.410 174.401 -0.991 RESID 83 (S): CA 57.840 57.840 58.020 -0.180 RESID 83 (S): CB 63.480 63.480 63.314 0.166 RESID 84 (L): N 123.770 123.770 122.759 1.011 RESID 84 (L): C 175.350 175.350 176.454 -1.104 RESID 84 (L): CA 56.130 56.130 55.078 1.052 RESID 84 (L): CB 42.690 42.690 42.493 0.197 RESID 85 (E): N 124.380 124.380 124.063 0.317 RESID 85 (E): C 174.280 174.280 174.909 -0.629 RESID 85 (E): CA 54.870 54.870 55.311 -0.441 RESID 85 (E): CB 33.420 33.420 32.041 1.379 RESID 86 (L): N 121.400 121.400 124.732 -3.332 RESID 86 (L): C 177.240 177.240 176.921 0.319 RESID 86 (L): CA 54.490 54.490 53.797 0.693 RESID 86 (L): CB 46.120 46.120 44.471 1.649 RESID 87 (Q): N 121.690 121.690 119.884 1.806 RESID 87 (Q): C 173.460 173.460 174.088 -0.628 RESID 87 (Q): CA 56.080 56.080 54.693 1.387 RESID 87 (Q): CB 31.770 31.770 33.062 -1.292 RESID 88 (S): N 120.000 120.000 118.094 1.906 RESID 88 (S): C 174.930 174.930 173.749 1.181 RESID 88 (S): CA 57.540 57.540 57.550 -0.010 RESID 88 (S): CB 63.750 63.750 63.117 0.633 RESID 89 (Q): N 129.170 129.170 127.388 1.782 RESID 89 (Q): CA 53.620 53.620 52.547 1.073 RESID 89 (Q): CB 29.500 29.500 29.929 -0.429 RESID 93 (L): C 173.810 173.810 174.729 -0.919 RESID 93 (L): CA 53.890 53.890 54.101 -0.211 RESID 93 (L): CB 45.790 45.790 45.903 -0.113 RESID 94 (L): N 125.950 125.950 127.602 -1.652 RESID 94 (L): C 175.680 175.680 174.350 1.330 RESID 94 (L): CA 54.970 54.970 54.108 0.862 RESID 94 (L): CB 44.280 44.280 46.350 -2.070 RESID 95 (Y): N 118.250 118.250 121.214 -2.964 RESID 95 (Y): C 171.830 171.830 173.419 -1.589 RESID 95 (Y): CA 57.120 57.120 55.402 1.718 RESID 95 (Y): CB 41.610 41.610 41.265 0.345 RESID 96 (R): N 114.570 114.570 119.729 -5.159 RESID 96 (R): CA 53.200 53.200 54.781 -1.581 RESID 96 (R): CB 32.980 32.980 32.679 0.301 RESID 99 (R): C 175.470 175.470 175.158 0.312 RESID 99 (R): CB 29.380 29.380 27.653 1.727 RESID 100 (S): N 110.460 110.460 109.697 0.763 RESID 100 (S): C 173.620 173.620 173.577 0.043 RESID 100 (S): CA 59.570 59.570 59.632 -0.062 RESID 100 (S): CB 62.640 62.640 62.306 0.334 RESID 101 (R): N 119.500 119.500 119.068 0.432 RESID 101 (R): C 174.900 174.900 174.499 0.401 RESID 101 (R): CA 55.510 55.510 54.134 1.376 RESID 101 (R): CB 30.470 30.470 31.873 -1.403 RESID 102 (I): N 124.730 124.730 122.241 2.489 RESID 102 (I): C 175.360 175.360 174.749 0.611 RESID 102 (I): CA 61.670 61.670 60.642 1.028 RESID 102 (I): CB 38.730 38.730 39.326 -0.596 RESID 103 (R): N 130.770 130.770 125.120 5.650 RESID 103 (R): C 173.480 173.480 174.555 -1.075 RESID 103 (R): CA 54.830 54.830 54.238 0.592 RESID 103 (R): CB 36.290 36.290 34.697 1.593 RESID 104 (G): N 128.260 128.260 108.183 20.077 RESID 104 (G): C 170.890 170.890 171.717 -0.827 RESID 104 (G): CA 46.440 46.440 44.250 2.190 RESID 105 (F): N 118.120 118.120 118.202 -0.082 RESID 105 (F): C 173.920 173.920 173.452 0.468 RESID 105 (F): CA 54.660 54.660 56.742 -2.082 RESID 105 (F): CB 43.220 43.220 43.809 -0.589 RESID 106 (W): N 124.290 124.290 124.190 0.100 RESID 106 (W): CA 56.410 56.410 55.858 0.552 RESID 106 (W): CB 31.880 31.880 31.973 -0.093 RESID 110 (S): C 175.240 175.240 175.943 -0.703 RESID 110 (S): CA 62.920 62.920 61.025 1.895 RESID 110 (S): CB 64.980 64.980 63.242 1.738 RESID 111 (E): N 122.310 122.310 119.395 2.915 RESID 111 (E): C 179.150 179.150 178.385 0.765 RESID 111 (E): CA 59.540 59.540 59.362 0.178 RESID 111 (E): CB 28.570 28.570 29.149 -0.579 RESID 112 (E): N 118.920 118.920 120.056 -1.136 RESID 112 (E): C 176.360 176.360 178.331 -1.971 RESID 112 (E): CA 58.080 58.080 58.959 -0.879 RESID 112 (E): CB 30.240 30.240 29.415 0.825 RESID 113 (C): N 117.090 117.090 117.241 -0.151 RESID 113 (C): C 176.110 176.110 176.034 0.076 RESID 113 (C): CA 61.500 61.500 62.933 -1.433 RESID 113 (C): CB 26.800 26.800 26.989 -0.189 RESID 114 (D): N 118.820 118.820 120.644 -1.824 RESID 114 (D): C 178.460 178.460 178.421 0.039 RESID 114 (D): CA 57.340 57.340 57.095 0.245 RESID 114 (D): CB 41.070 41.070 40.576 0.494 RESID 115 (R): N 120.870 120.870 119.051 1.819 RESID 115 (R): C 179.440 179.440 178.857 0.583 RESID 115 (R): CA 59.650 59.650 59.410 0.240 RESID 115 (R): CB 30.700 30.700 30.105 0.595 RESID 116 (I): N 119.500 119.500 119.398 0.102 RESID 116 (I): C 177.680 177.680 177.937 -0.257 RESID 116 (I): CA 61.940 61.940 63.595 -1.655 RESID 116 (I): CB 34.720 34.720 36.486 -1.766 RESID 117 (S): N 115.890 115.890 115.937 -0.047 RESID 117 (S): C 176.720 176.720 176.813 -0.093 RESID 117 (S): CA 62.630 62.630 61.593 1.037 RESID 117 (S): CB 62.660 62.660 62.839 -0.179 RESID 118 (G): N 130.780 130.780 110.696 20.084 RESID 118 (G): C 176.570 176.570 175.858 0.712 RESID 118 (G): CA 47.090 47.090 47.029 0.062 RESID 119 (L): N 124.450 124.450 122.647 1.803 RESID 119 (L): C 179.470 179.470 178.927 0.543 RESID 119 (L): CA 57.810 57.810 57.821 -0.011 RESID 119 (L): CB 42.310 42.310 41.847 0.463 RESID 120 (V): N 119.140 119.140 119.463 -0.323 RESID 120 (V): C 177.380 177.380 177.973 -0.593 RESID 120 (V): CA 67.430 67.430 66.779 0.651 RESID 120 (V): CB 30.870 30.870 31.366 -0.496 RESID 121 (N): N 116.650 116.650 118.529 -1.879 RESID 121 (N): C 178.330 178.330 177.880 0.450 RESID 121 (N): CA 56.670 56.670 56.184 0.486 RESID 121 (N): CB 38.560 38.560 37.627 0.933 RESID 122 (G): N 129.450 129.450 108.616 20.834 RESID 122 (G): C 176.190 176.190 176.103 0.087 RESID 122 (G): CA 46.780 46.780 46.905 -0.125 RESID 123 (L): N 121.510 121.510 121.594 -0.084 RESID 123 (L): C 179.060 179.060 178.017 1.043 RESID 123 (L): CA 56.390 56.390 57.251 -0.861 RESID 123 (L): CB 41.590 41.590 41.618 -0.028 RESID 124 (L): N 119.080 119.080 115.972 3.108 RESID 124 (L): C 177.880 177.880 178.815 -0.935 RESID 124 (L): CA 56.280 56.280 57.040 -0.760 RESID 124 (L): CB 42.300 42.300 42.120 0.180 RESID 125 (K): N 118.600 118.600 114.980 3.620 RESID 125 (K): C 176.540 176.540 177.220 -0.680 RESID 125 (K): CA 56.470 56.470 57.403 -0.933 RESID 125 (K): CB 32.730 32.730 32.882 -0.152 RESID 126 (S): N 116.570 116.570 116.881 -0.311 RESID 126 (S): C 173.590 173.590 172.749 0.841 RESID 126 (S): CA 58.550 58.550 58.473 0.077 RESID 126 (S): CB 63.880 63.880 64.584 -0.704 N HA C CA CB H RESID 3 (D): -2.853 ----- 0.693 0.930 -0.011 ----- RESID 4 (E): -3.226 ----- -0.610 -0.514 -0.077 ----- RESID 5 (S): 0.350 ----- ----- -0.443 -0.089 ----- RESID 6 (I): 2.716 ----- 0.146 0.163 0.954 ----- RESID 7 (T): 0.421 ----- -0.724 -0.431 0.016 ----- RESID 8 (R): -1.055 ----- 0.582 0.571 0.237 ----- RESID 9 (M): 1.727 ----- 0.307 -1.405 -0.251 ----- RESID 10 (N): 1.307 ----- -1.013 -0.608 -0.186 ----- RESID 11 (L): 0.762 ----- -0.163 -0.323 -0.581 ----- RESID 12 (A): -1.278 ----- 0.447 -0.221 -0.375 ----- RESID 13 (A): -1.087 ----- -0.257 0.198 -0.729 ----- RESID 14 (I): -1.815 ----- 0.475 -0.756 -0.188 ----- RESID 15 (K): 1.468 ----- -0.682 -0.603 1.059 ----- RESID 16 (K): -3.036 ----- -0.364 -0.183 -0.068 ----- RESID 17 (I): 0.219 ----- -0.426 -0.919 -0.494 ----- RESID 18 (D): -1.407 ----- ----- -0.611 -0.257 ----- RESID 19 (P): ----- ----- ----- -0.541 0.320 ----- RESID 20 (Y): 2.061 ----- 0.621 2.508 0.180 ----- RESID 21 (A): -0.062 ----- -0.714 2.596 2.025 ----- RESID 22 (K): -3.715 ----- -0.956 -0.479 1.636 ----- RESID 23 (E): -2.120 ----- 0.066 0.616 0.338 ----- RESID 24 (I): 3.107 ----- -1.020 1.221 -0.738 ----- RESID 25 (V): 0.338 ----- -0.827 0.176 0.898 ----- RESID 26 (D): 0.128 ----- -0.162 -0.596 0.451 ----- RESID 27 (S): -1.019 ----- -0.535 0.217 1.394 ----- RESID 28 (S): -4.908 ----- -0.161 2.504 0.386 ----- RESID 29 (S): -2.017 ----- ----- 0.333 0.062 ----- RESID 30 (H): ----- ----- ----- 0.518 ----- ----- RESID 31 (V): 1.704 ----- 0.201 -0.361 -0.264 ----- RESID 32 (A): -0.592 ----- 0.153 0.979 -0.007 ----- RESID 33 (F): 1.072 ----- 0.744 -0.841 -0.915 ----- RESID 34 (Y): 4.235 ----- -1.692 0.539 1.547 ----- RESID 35 (T): -9.412 ----- -0.621 -2.176 -0.601 ----- RESID 36 (F): 0.520 ----- -0.060 1.615 -2.701 ----- RESID 37 (N): 3.353 ----- -0.057 0.216 -1.307 ----- RESID 38 (S): -0.680 ----- ----- ----- -0.082 ----- RESID 39 (S): ----- ----- -0.444 0.303 -0.575 ----- RESID 40 (Q): -2.024 ----- -1.092 -0.806 0.249 ----- RESID 41 (N): 2.077 ----- -0.401 0.030 -0.292 ----- RESID 42 (E): -3.867 ----- 0.258 -0.898 1.012 ----- RESID 43 (W): 2.591 ----- -0.899 0.388 0.701 ----- RESID 44 (E): -3.442 ----- -0.011 0.567 -1.049 ----- RESID 45 (K): -4.702 ----- 0.210 0.432 0.386 ----- RESID 46 (T): -2.806 ----- -0.356 1.148 1.404 ----- RESID 47 (D): -1.130 ----- -0.717 -0.591 -0.189 ----- RESID 48 (V): -2.677 ----- 1.040 0.631 0.113 ----- RESID 49 (E): -1.414 ----- -0.932 0.180 0.579 ----- RESID 50 (G): -1.485 ----- -0.574 0.690 ----- ----- RESID 51 (A): 3.065 ----- -1.545 1.372 -0.207 ----- RESID 52 (F): -2.054 ----- 0.263 -0.323 2.247 ----- RESID 53 (F): -2.616 ----- 0.690 0.918 -0.222 ----- RESID 54 (I): -1.385 ----- 0.532 -1.344 -0.546 ----- RESID 55 (Y): -1.009 ----- -3.944 0.755 2.099 ----- RESID 56 (H): -0.958 ----- 1.572 -1.811 -0.228 ----- RESID 57 (R): 2.131 ----- 0.729 -0.035 1.500 ----- RESID 58 (N): -5.167 ----- -0.514 -1.118 1.056 ----- RESID 59 (A): -0.951 ----- -1.979 -0.492 0.814 ----- RESID 60 (E): -2.622 ----- ----- -0.274 0.122 ----- RESID 61 (P): ----- ----- ----- -0.487 1.201 ----- RESID 62 (F): 1.296 ----- -0.731 -0.890 -0.592 ----- RESID 63 (H): 2.795 ----- 0.637 0.285 0.668 ----- RESID 64 (S): -2.619 ----- -2.690 -1.750 1.163 ----- RESID 65 (I): 2.142 ----- 0.738 -0.372 -0.086 ----- RESID 66 (F): 1.065 ----- 1.678 -0.387 1.809 ----- RESID 67 (I): 0.441 ----- 0.474 0.040 -0.689 ----- RESID 68 (N): 0.015 ----- 0.284 -0.733 -0.668 ----- RESID 69 (N): -1.194 ----- -0.346 0.235 0.711 ----- RESID 70 (R): -3.704 ----- ----- -1.957 0.498 ----- RESID 73 (T): ----- ----- 1.669 -1.162 3.097 ----- RESID 74 (T): 3.680 ----- 0.712 2.095 -2.429 ----- RESID 75 (S): 2.911 ----- -1.101 0.867 0.302 ----- RESID 76 (F): -3.747 ----- -0.610 -0.012 0.577 ----- RESID 77 (V): -1.920 ----- 0.989 0.163 0.577 ----- RESID 78 (E): -1.194 ----- ----- -0.558 0.586 ----- RESID 79 (P): ----- ----- ----- 0.274 -0.102 ----- RESID 80 (I): -1.027 ----- -2.047 -0.023 -1.091 ----- RESID 81 (T): -3.242 ----- -1.391 -1.059 0.453 ----- RESID 82 (G): 21.368 ----- 1.722 1.223 ----- ----- RESID 83 (S): -0.948 ----- -0.991 -0.180 0.166 ----- RESID 84 (L): 1.011 ----- -1.104 1.052 0.197 ----- RESID 85 (E): 0.317 ----- -0.629 -0.441 1.379 ----- RESID 86 (L): -3.332 ----- 0.319 0.693 1.649 ----- RESID 87 (Q): 1.806 ----- -0.628 1.387 -1.292 ----- RESID 88 (S): 1.906 ----- 1.181 -0.010 0.633 ----- RESID 89 (Q): 1.782 ----- ----- 1.073 -0.429 ----- RESID 93 (L): ----- ----- -0.919 -0.211 -0.113 ----- RESID 94 (L): -1.652 ----- 1.330 0.862 -2.070 ----- RESID 95 (Y): -2.964 ----- -1.589 1.718 0.345 ----- RESID 96 (R): -5.159 ----- ----- -1.581 0.301 ----- RESID 99 (R): ----- ----- 0.312 ----- 1.727 ----- RESID 100 (S): 0.763 ----- 0.043 -0.062 0.334 ----- RESID 101 (R): 0.432 ----- 0.401 1.376 -1.403 ----- RESID 102 (I): 2.489 ----- 0.611 1.028 -0.596 ----- RESID 103 (R): 5.650 ----- -1.075 0.592 1.593 ----- RESID 104 (G): 20.077 ----- -0.827 2.190 ----- ----- RESID 105 (F): -0.082 ----- 0.468 -2.082 -0.589 ----- RESID 106 (W): 0.100 ----- ----- 0.552 -0.093 ----- RESID 110 (S): ----- ----- -0.703 1.895 1.738 ----- RESID 111 (E): 2.915 ----- 0.765 0.178 -0.579 ----- RESID 112 (E): -1.136 ----- -1.971 -0.879 0.825 ----- RESID 113 (C): -0.151 ----- 0.076 -1.433 -0.189 ----- RESID 114 (D): -1.824 ----- 0.039 0.245 0.494 ----- RESID 115 (R): 1.819 ----- 0.583 0.240 0.595 ----- RESID 116 (I): 0.102 ----- -0.257 -1.655 -1.766 ----- RESID 117 (S): -0.047 ----- -0.093 1.037 -0.179 ----- RESID 118 (G): 20.084 ----- 0.712 0.062 ----- ----- RESID 119 (L): 1.803 ----- 0.543 -0.011 0.463 ----- RESID 120 (V): -0.323 ----- -0.593 0.651 -0.496 ----- RESID 121 (N): -1.879 ----- 0.450 0.486 0.933 ----- RESID 122 (G): 20.834 ----- 0.087 -0.125 ----- ----- RESID 123 (L): -0.084 ----- 1.043 -0.861 -0.028 ----- RESID 124 (L): 3.108 ----- -0.935 -0.760 0.180 ----- RESID 125 (K): 3.620 ----- -0.680 -0.933 -0.152 ----- RESID 126 (S): -0.311 ----- 0.841 0.077 -0.704 ----- DATA CS_STAT_INFO N RMS: 4.677 ppm Count: 106 Average Difference: -0.395 +/- 4.682 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 101 Average Difference: 0.171 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 113 Average Difference: -0.059 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 109 Average Difference: -0.172 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.482 -0.522 RESID 2 (A): C 177.620 177.620 176.676 0.944 RESID 2 (A): CA 52.910 52.910 51.706 1.204 RESID 2 (A): CB 19.050 19.050 20.017 -0.967 RESID 3 (D): N 119.570 119.570 122.381 -2.811 RESID 3 (D): C 177.150 177.150 177.162 -0.012 RESID 3 (D): CA 54.800 54.800 54.284 0.516 RESID 3 (D): CB 41.610 41.610 42.161 -0.551 RESID 4 (E): N 123.110 123.110 123.028 0.082 RESID 4 (E): C 177.710 177.710 177.938 -0.228 RESID 4 (E): CA 58.390 58.390 59.759 -1.369 RESID 4 (E): CB 29.800 29.800 29.778 0.022 RESID 5 (S): N 116.020 116.020 115.847 0.173 RESID 5 (S): CA 60.870 60.870 61.677 -0.807 RESID 5 (S): CB 62.940 62.940 62.950 -0.010 RESID 6 (I): N 123.790 123.790 120.702 3.088 RESID 6 (I): C 178.180 178.180 178.164 0.016 RESID 6 (I): CA 63.670 63.670 64.232 -0.562 RESID 6 (I): CB 37.660 37.660 36.616 1.044 RESID 7 (T): N 117.450 117.450 116.669 0.781 RESID 7 (T): C 176.030 176.030 177.059 -1.029 RESID 7 (T): CA 66.370 66.370 66.772 -0.402 RESID 7 (T): CB 68.640 68.640 68.294 0.346 RESID 8 (R): N 120.770 120.770 120.256 0.514 RESID 8 (R): C 179.040 179.040 178.808 0.232 RESID 8 (R): CA 59.390 59.390 58.615 0.775 RESID 8 (R): CB 29.990 29.990 29.396 0.594 RESID 9 (M): N 119.840 119.840 118.926 0.914 RESID 9 (M): C 178.760 178.760 178.378 0.382 RESID 9 (M): CA 58.240 58.240 59.438 -1.198 RESID 9 (M): CB 31.970 31.970 32.127 -0.157 RESID 10 (N): N 120.190 120.190 118.686 1.504 RESID 10 (N): C 176.660 176.660 177.755 -1.095 RESID 10 (N): CA 55.640 55.640 56.029 -0.389 RESID 10 (N): CB 38.310 38.310 38.298 0.012 RESID 11 (L): N 121.490 121.490 121.257 0.233 RESID 11 (L): C 177.690 177.690 177.916 -0.226 RESID 11 (L): CA 57.390 57.390 57.768 -0.378 RESID 11 (L): CB 40.980 40.980 41.564 -0.584 RESID 12 (A): N 120.380 120.380 121.684 -1.304 RESID 12 (A): C 179.910 179.910 179.422 0.488 RESID 12 (A): CA 54.890 54.890 55.080 -0.190 RESID 12 (A): CB 17.560 17.560 17.923 -0.363 RESID 13 (A): N 119.960 119.960 121.094 -1.134 RESID 13 (A): C 179.740 179.740 179.990 -0.250 RESID 13 (A): CA 54.830 54.830 54.641 0.189 RESID 13 (A): CB 17.520 17.520 18.240 -0.720 RESID 14 (I): N 118.040 118.040 119.750 -1.710 RESID 14 (I): C 178.220 178.220 177.722 0.498 RESID 14 (I): CA 64.360 64.360 65.135 -0.775 RESID 14 (I): CB 37.140 37.140 37.267 -0.127 RESID 15 (K): N 118.740 118.740 117.936 0.804 RESID 15 (K): C 177.440 177.440 178.603 -1.163 RESID 15 (K): CA 57.820 57.820 58.632 -0.812 RESID 15 (K): CB 32.890 32.890 31.905 0.985 RESID 16 (K): N 115.750 115.750 117.749 -1.999 RESID 16 (K): C 177.060 177.060 177.665 -0.605 RESID 16 (K): CA 58.560 58.560 58.448 0.112 RESID 16 (K): CB 32.590 32.590 32.290 0.300 RESID 17 (I): N 115.830 115.830 116.609 -0.779 RESID 17 (I): C 175.500 175.500 176.280 -0.780 RESID 17 (I): CA 60.440 60.440 61.762 -1.322 RESID 17 (I): CB 38.960 38.960 39.211 -0.251 RESID 18 (D): N 119.320 119.320 120.338 -1.018 RESID 18 (D): CA 49.740 49.740 50.344 -0.604 RESID 18 (D): CB 40.710 40.710 40.925 -0.215 RESID 19 (P): CA 63.600 63.600 64.170 -0.570 RESID 19 (P): CB 32.010 32.010 31.678 0.332 RESID 20 (Y): N 115.540 115.540 112.652 2.888 RESID 20 (Y): C 175.350 175.350 174.959 0.391 RESID 20 (Y): CA 57.810 57.810 55.494 2.316 RESID 20 (Y): CB 37.140 37.140 37.008 0.132 RESID 21 (A): N 122.720 122.720 122.966 -0.246 RESID 21 (A): C 175.410 175.410 176.705 -1.295 RESID 21 (A): CA 54.330 54.330 51.837 2.494 RESID 21 (A): CB 20.690 20.690 19.023 1.667 RESID 22 (K): N 121.370 121.370 122.726 -1.356 RESID 22 (K): C 175.400 175.400 176.591 -1.191 RESID 22 (K): CA 56.820 56.820 56.770 0.050 RESID 22 (K): CB 35.860 35.860 34.157 1.704 RESID 23 (E): N 113.820 113.820 119.553 -5.733 RESID 23 (E): C 174.470 174.470 174.380 0.090 RESID 23 (E): CA 55.330 55.330 55.075 0.256 RESID 23 (E): CB 33.040 33.040 32.853 0.187 RESID 24 (I): N 125.650 125.650 124.483 1.167 RESID 24 (I): C 175.360 175.360 176.369 -1.009 RESID 24 (I): CA 62.770 62.770 61.532 1.238 RESID 24 (I): CB 38.610 38.610 39.260 -0.650 RESID 25 (V): N 127.290 127.290 127.189 0.101 RESID 25 (V): C 175.240 175.240 176.063 -0.823 RESID 25 (V): CA 63.620 63.620 64.128 -0.508 RESID 25 (V): CB 33.340 33.340 32.773 0.568 RESID 26 (D): N 117.410 117.410 117.162 0.248 RESID 26 (D): C 174.000 174.000 174.009 -0.009 RESID 26 (D): CA 53.030 53.030 53.534 -0.504 RESID 26 (D): CB 44.710 44.710 44.663 0.046 RESID 27 (S): N 115.600 115.600 116.668 -1.068 RESID 27 (S): C 172.420 172.420 172.864 -0.444 RESID 27 (S): CA 57.200 57.200 56.905 0.295 RESID 27 (S): CB 67.230 67.230 65.866 1.364 RESID 28 (S): N 113.820 113.820 120.174 -6.354 RESID 28 (S): C 176.140 176.140 175.519 0.621 RESID 28 (S): CA 57.840 57.840 55.692 2.148 RESID 28 (S): CB 65.830 65.830 64.719 1.111 RESID 29 (S): N 121.670 121.670 123.646 -1.976 RESID 29 (S): CA 61.900 61.900 61.940 -0.040 RESID 29 (S): CB 63.720 63.720 63.695 0.025 RESID 30 (H): CA 56.630 56.630 55.850 0.780 RESID 31 (V): N 127.450 127.450 126.249 1.201 RESID 31 (V): C 173.480 173.480 173.266 0.214 RESID 31 (V): CA 60.330 60.330 60.920 -0.590 RESID 31 (V): CB 36.540 36.540 36.542 -0.002 RESID 32 (A): N 125.580 125.580 126.582 -1.002 RESID 32 (A): C 175.260 175.260 174.858 0.402 RESID 32 (A): CA 50.810 50.810 49.666 1.145 RESID 32 (A): CB 23.020 23.020 22.881 0.139 RESID 33 (F): N 123.530 123.530 122.788 0.742 RESID 33 (F): C 174.210 174.210 173.222 0.988 RESID 33 (F): CA 56.050 56.050 54.595 1.455 RESID 33 (F): CB 41.020 41.020 41.174 -0.154 RESID 34 (Y): N 130.040 130.040 126.720 3.320 RESID 34 (Y): C 173.300 173.300 174.714 -1.414 RESID 34 (Y): CA 57.500 57.500 56.813 0.687 RESID 34 (Y): CB 44.150 44.150 43.020 1.129 RESID 35 (T): N 109.080 109.080 118.071 -8.991 RESID 35 (T): C 172.150 172.150 172.566 -0.416 RESID 35 (T): CA 59.670 59.670 61.539 -1.869 RESID 35 (T): CB 70.820 70.820 71.403 -0.583 RESID 36 (F): N 126.090 126.090 125.499 0.591 RESID 36 (F): C 173.570 173.570 173.091 0.479 RESID 36 (F): CA 57.910 57.910 56.298 1.611 RESID 36 (F): CB 38.770 38.770 41.221 -2.451 RESID 37 (N): N 128.500 128.500 125.161 3.339 RESID 37 (N): C 175.280 175.280 175.133 0.147 RESID 37 (N): CA 51.530 51.530 51.438 0.092 RESID 37 (N): CB 37.730 37.730 40.072 -2.342 RESID 38 (S): N 121.880 121.880 123.105 -1.225 RESID 38 (S): CB 63.050 63.050 63.065 -0.015 RESID 39 (S): C 175.410 175.410 175.695 -0.285 RESID 39 (S): CA 61.020 61.020 61.085 -0.065 RESID 39 (S): CB 62.700 62.700 63.269 -0.569 RESID 40 (Q): N 117.370 117.370 118.722 -1.352 RESID 40 (Q): C 174.910 174.910 175.621 -0.711 RESID 40 (Q): CA 54.800 54.800 55.693 -0.893 RESID 40 (Q): CB 29.810 29.810 29.596 0.214 RESID 41 (N): N 118.400 118.400 116.553 1.847 RESID 41 (N): C 173.240 173.240 173.447 -0.207 RESID 41 (N): CA 54.200 54.200 54.125 0.075 RESID 41 (N): CB 37.640 37.640 37.544 0.096 RESID 42 (E): N 112.910 112.910 117.253 -4.343 RESID 42 (E): C 174.620 174.620 174.369 0.251 RESID 42 (E): CA 54.110 54.110 54.783 -0.673 RESID 42 (E): CB 34.450 34.450 32.708 1.742 RESID 43 (W): N 123.140 123.140 122.240 0.900 RESID 43 (W): C 175.850 175.850 176.692 -0.842 RESID 43 (W): CA 57.640 57.640 57.349 0.291 RESID 43 (W): CB 31.610 31.610 30.738 0.872 RESID 44 (E): N 120.660 120.660 122.705 -2.045 RESID 44 (E): C 175.030 175.030 175.361 -0.331 RESID 44 (E): CA 55.120 55.120 54.999 0.121 RESID 44 (E): CB 32.110 32.110 32.825 -0.715 RESID 45 (K): N 123.100 123.100 126.946 -3.846 RESID 45 (K): C 176.810 176.810 176.424 0.386 RESID 45 (K): CA 56.960 56.960 56.512 0.448 RESID 45 (K): CB 33.340 33.340 32.788 0.552 RESID 46 (T): N 114.570 114.570 119.894 -5.324 RESID 46 (T): C 174.130 174.130 174.652 -0.522 RESID 46 (T): CA 61.720 61.720 60.355 1.365 RESID 46 (T): CB 71.720 71.720 69.752 1.968 RESID 47 (D): N 118.590 118.590 117.948 0.642 RESID 47 (D): C 174.390 174.390 175.618 -1.228 RESID 47 (D): CA 53.910 53.910 53.908 0.002 RESID 47 (D): CB 39.870 39.870 40.064 -0.194 RESID 48 (V): N 118.730 118.730 121.062 -2.332 RESID 48 (V): C 174.840 174.840 173.908 0.932 RESID 48 (V): CA 62.360 62.360 61.666 0.694 RESID 48 (V): CB 32.390 32.390 31.078 1.312 RESID 49 (E): N 127.180 127.180 128.861 -1.681 RESID 49 (E): C 174.140 174.140 175.060 -0.920 RESID 49 (E): CA 55.230 55.230 55.094 0.136 RESID 49 (E): CB 32.870 32.870 32.267 0.603 RESID 50 (G): N 110.640 110.640 112.068 -1.428 RESID 50 (G): C 171.360 171.360 171.850 -0.490 RESID 50 (G): CA 45.720 45.720 45.014 0.706 RESID 51 (A): N 124.800 124.800 121.677 3.123 RESID 51 (A): C 174.220 174.220 175.714 -1.494 RESID 51 (A): CA 52.670 52.670 51.133 1.538 RESID 51 (A): CB 20.270 20.270 20.555 -0.285 RESID 52 (F): N 123.680 123.680 125.767 -2.087 RESID 52 (F): C 173.650 173.650 173.421 0.229 RESID 52 (F): CA 55.920 55.920 56.297 -0.377 RESID 52 (F): CB 43.700 43.700 41.430 2.270 RESID 53 (F): N 123.690 123.690 126.336 -2.646 RESID 53 (F): C 174.760 174.760 174.097 0.663 RESID 53 (F): CA 56.520 56.520 55.655 0.865 RESID 53 (F): CB 43.420 43.420 43.695 -0.275 RESID 54 (I): N 119.970 119.970 121.394 -1.424 RESID 54 (I): C 175.240 175.240 174.721 0.519 RESID 54 (I): CA 59.490 59.490 60.857 -1.367 RESID 54 (I): CB 38.890 38.890 39.462 -0.572 RESID 55 (Y): N 125.670 125.670 126.659 -0.989 RESID 55 (Y): C 170.980 170.980 175.028 -4.048 RESID 55 (Y): CA 55.320 55.320 54.386 0.934 RESID 55 (Y): CB 41.980 41.980 39.903 2.077 RESID 56 (H): N 121.710 121.710 122.622 -0.912 RESID 56 (H): C 175.000 175.000 173.540 1.460 RESID 56 (H): CA 52.730 52.730 54.620 -1.890 RESID 56 (H): CB 33.300 33.300 33.433 -0.133 RESID 57 (R): N 126.870 126.870 124.629 2.241 RESID 57 (R): C 174.770 174.770 173.970 0.800 RESID 57 (R): CA 55.030 55.030 54.803 0.227 RESID 57 (R): CB 35.090 35.090 33.669 1.421 RESID 58 (N): N 115.660 115.660 119.857 -4.197 RESID 58 (N): C 173.540 173.540 174.119 -0.579 RESID 58 (N): CA 52.770 52.770 53.321 -0.551 RESID 58 (N): CB 39.180 39.180 37.459 1.721 RESID 59 (A): N 120.190 120.190 121.144 -0.954 RESID 59 (A): C 173.000 173.000 174.875 -1.875 RESID 59 (A): CA 50.340 50.340 50.758 -0.418 RESID 59 (A): CB 21.880 21.880 21.252 0.628 RESID 60 (E): N 117.270 117.270 120.218 -2.948 RESID 60 (E): CA 54.510 54.510 54.390 0.120 RESID 60 (E): CB 29.670 29.670 29.091 0.579 RESID 61 (P): CA 62.060 62.060 62.562 -0.502 RESID 61 (P): CB 33.630 33.630 32.324 1.306 RESID 62 (F): N 120.680 120.680 119.414 1.266 RESID 62 (F): C 174.840 174.840 175.539 -0.699 RESID 62 (F): CA 60.780 60.780 61.553 -0.773 RESID 62 (F): CB 39.220 39.220 39.601 -0.381 RESID 63 (H): N 115.820 115.820 112.797 3.023 RESID 63 (H): C 174.540 174.540 174.004 0.536 RESID 63 (H): CA 55.990 55.990 55.496 0.494 RESID 63 (H): CB 34.330 34.330 33.749 0.581 RESID 64 (S): N 114.040 114.040 116.149 -2.109 RESID 64 (S): C 169.620 169.620 172.196 -2.576 RESID 64 (S): CA 55.980 55.980 57.808 -1.828 RESID 64 (S): CB 66.770 66.770 65.645 1.125 RESID 65 (I): N 125.090 125.090 123.143 1.947 RESID 65 (I): C 174.630 174.630 173.838 0.792 RESID 65 (I): CA 60.220 60.220 60.540 -0.320 RESID 65 (I): CB 40.590 40.590 40.416 0.173 RESID 66 (F): N 127.730 127.730 126.450 1.280 RESID 66 (F): C 174.680 174.680 172.974 1.706 RESID 66 (F): CA 55.300 55.300 55.700 -0.400 RESID 66 (F): CB 45.030 45.030 43.206 1.824 RESID 67 (I): N 124.780 124.780 124.580 0.200 RESID 67 (I): C 174.180 174.180 173.672 0.508 RESID 67 (I): CA 59.670 59.670 59.644 0.026 RESID 67 (I): CB 40.720 40.720 41.138 -0.418 RESID 68 (N): N 124.620 124.620 125.024 -0.404 RESID 68 (N): C 174.260 174.260 173.939 0.321 RESID 68 (N): CA 51.070 51.070 51.986 -0.916 RESID 68 (N): CB 39.000 39.000 39.494 -0.494 RESID 69 (N): N 124.120 124.120 125.437 -1.317 RESID 69 (N): C 175.740 175.740 176.044 -0.304 RESID 69 (N): CA 53.200 53.200 52.728 0.471 RESID 69 (N): CB 39.520 39.520 38.772 0.748 RESID 70 (R): N 123.310 123.310 126.982 -3.672 RESID 70 (R): CA 56.960 56.960 59.088 -2.128 RESID 70 (R): CB 31.060 31.060 30.529 0.531 RESID 73 (T): C 175.310 175.310 173.657 1.653 RESID 73 (T): CA 62.320 62.320 63.571 -1.251 RESID 73 (T): CB 69.070 69.070 66.592 2.478 RESID 74 (T): N 119.010 119.010 117.132 1.878 RESID 74 (T): C 173.810 173.810 173.776 0.034 RESID 74 (T): CA 62.700 62.700 61.306 1.394 RESID 74 (T): CB 69.750 69.750 72.007 -2.257 RESID 75 (S): N 120.750 120.750 119.372 1.378 RESID 75 (S): C 172.250 172.250 173.404 -1.154 RESID 75 (S): CA 58.300 58.300 58.077 0.223 RESID 75 (S): CB 65.290 65.290 64.181 1.109 RESID 76 (F): N 122.090 122.090 127.414 -5.324 RESID 76 (F): C 172.040 172.040 172.675 -0.635 RESID 76 (F): CA 57.780 57.780 57.499 0.281 RESID 76 (F): CB 43.300 43.300 41.682 1.618 RESID 77 (V): N 124.490 124.490 126.317 -1.827 RESID 77 (V): C 174.390 174.390 174.293 0.097 RESID 77 (V): CA 59.740 59.740 60.387 -0.647 RESID 77 (V): CB 35.610 35.610 34.998 0.612 RESID 78 (E): N 125.760 125.760 125.452 0.308 RESID 78 (E): CA 52.120 52.120 53.142 -1.022 RESID 78 (E): CB 33.790 33.790 33.148 0.642 RESID 79 (P): CA 62.770 62.770 62.307 0.463 RESID 79 (P): CB 32.560 32.560 32.766 -0.206 RESID 80 (I): N 123.190 123.190 123.558 -0.368 RESID 80 (I): C 174.250 174.250 175.772 -1.522 RESID 80 (I): CA 61.420 61.420 61.302 0.118 RESID 80 (I): CB 36.640 36.640 37.645 -1.005 RESID 81 (T): N 115.840 115.840 118.626 -2.786 RESID 81 (T): C 174.140 174.140 175.606 -1.466 RESID 81 (T): CA 59.500 59.500 60.624 -1.125 RESID 81 (T): CB 71.030 71.030 70.892 0.138 RESID 82 (G): N 128.890 128.890 109.104 19.786 RESID 82 (G): C 176.630 176.630 174.924 1.706 RESID 82 (G): CA 46.420 46.420 44.643 1.777 RESID 83 (S): N 113.780 113.780 115.316 -1.536 RESID 83 (S): C 173.410 173.410 174.857 -1.447 RESID 83 (S): CA 57.840 57.840 58.385 -0.545 RESID 83 (S): CB 63.480 63.480 63.997 -0.517 RESID 84 (L): N 123.770 123.770 123.357 0.413 RESID 84 (L): C 175.350 175.350 175.942 -0.592 RESID 84 (L): CA 56.130 56.130 55.203 0.927 RESID 84 (L): CB 42.690 42.690 42.547 0.143 RESID 85 (E): N 124.380 124.380 123.093 1.287 RESID 85 (E): C 174.280 174.280 174.919 -0.639 RESID 85 (E): CA 54.870 54.870 55.286 -0.416 RESID 85 (E): CB 33.420 33.420 32.003 1.417 RESID 86 (L): N 121.400 121.400 124.539 -3.139 RESID 86 (L): C 177.240 177.240 176.926 0.314 RESID 86 (L): CA 54.490 54.490 53.826 0.664 RESID 86 (L): CB 46.120 46.120 44.284 1.836 RESID 87 (Q): N 121.690 121.690 119.441 2.249 RESID 87 (Q): C 173.460 173.460 174.033 -0.573 RESID 87 (Q): CA 56.080 56.080 54.639 1.440 RESID 87 (Q): CB 31.770 31.770 33.238 -1.468 RESID 88 (S): N 120.000 120.000 117.744 2.256 RESID 88 (S): C 174.930 174.930 173.647 1.283 RESID 88 (S): CA 57.540 57.540 57.781 -0.241 RESID 88 (S): CB 63.750 63.750 63.080 0.670 RESID 89 (Q): N 129.170 129.170 127.064 2.106 RESID 89 (Q): CA 53.620 53.620 52.581 1.039 RESID 89 (Q): CB 29.500 29.500 29.183 0.317 RESID 93 (L): C 173.810 173.810 174.770 -0.960 RESID 93 (L): CA 53.890 53.890 54.085 -0.195 RESID 93 (L): CB 45.790 45.790 45.361 0.429 RESID 94 (L): N 125.950 125.950 128.010 -2.060 RESID 94 (L): C 175.680 175.680 174.333 1.347 RESID 94 (L): CA 54.970 54.970 53.999 0.971 RESID 94 (L): CB 44.280 44.280 46.287 -2.007 RESID 95 (Y): N 118.250 118.250 120.768 -2.518 RESID 95 (Y): C 171.830 171.830 173.330 -1.500 RESID 95 (Y): CA 57.120 57.120 55.836 1.284 RESID 95 (Y): CB 41.610 41.610 41.263 0.347 RESID 96 (R): N 114.570 114.570 119.441 -4.871 RESID 96 (R): CA 53.200 53.200 54.790 -1.590 RESID 96 (R): CB 32.980 32.980 33.072 -0.092 RESID 99 (R): C 175.470 175.470 175.060 0.410 RESID 99 (R): CB 29.380 29.380 28.098 1.282 RESID 100 (S): N 110.460 110.460 109.431 1.029 RESID 100 (S): C 173.620 173.620 174.069 -0.449 RESID 100 (S): CA 59.570 59.570 59.618 -0.048 RESID 100 (S): CB 62.640 62.640 62.352 0.288 RESID 101 (R): N 119.500 119.500 119.248 0.252 RESID 101 (R): C 174.900 174.900 174.910 -0.010 RESID 101 (R): CA 55.510 55.510 55.353 0.157 RESID 101 (R): CB 30.470 30.470 32.435 -1.965 RESID 102 (I): N 124.730 124.730 122.523 2.207 RESID 102 (I): C 175.360 175.360 174.864 0.496 RESID 102 (I): CA 61.670 61.670 60.704 0.966 RESID 102 (I): CB 38.730 38.730 39.095 -0.365 RESID 103 (R): N 130.770 130.770 125.537 5.233 RESID 103 (R): C 173.480 173.480 174.762 -1.282 RESID 103 (R): CA 54.830 54.830 54.461 0.369 RESID 103 (R): CB 36.290 36.290 35.038 1.252 RESID 104 (G): N 128.260 128.260 108.392 19.868 RESID 104 (G): C 170.890 170.890 172.391 -1.501 RESID 104 (G): CA 46.440 46.440 44.659 1.781 RESID 105 (F): N 118.120 118.120 118.938 -0.818 RESID 105 (F): C 173.920 173.920 173.616 0.304 RESID 105 (F): CA 54.660 54.660 56.212 -1.552 RESID 105 (F): CB 43.220 43.220 44.106 -0.886 RESID 106 (W): N 124.290 124.290 124.209 0.081 RESID 106 (W): CA 56.410 56.410 56.184 0.226 RESID 106 (W): CB 31.880 31.880 32.208 -0.328 RESID 110 (S): C 175.240 175.240 175.901 -0.661 RESID 110 (S): CA 62.920 62.920 61.059 1.861 RESID 110 (S): CB 64.980 64.980 63.247 1.733 RESID 111 (E): N 122.310 122.310 119.744 2.566 RESID 111 (E): C 179.150 179.150 178.645 0.505 RESID 111 (E): CA 59.540 59.540 59.234 0.306 RESID 111 (E): CB 28.570 28.570 29.231 -0.661 RESID 112 (E): N 118.920 118.920 120.249 -1.329 RESID 112 (E): C 176.360 176.360 178.520 -2.160 RESID 112 (E): CA 58.080 58.080 59.151 -1.071 RESID 112 (E): CB 30.240 30.240 29.536 0.704 RESID 113 (C): N 117.090 117.090 117.419 -0.329 RESID 113 (C): C 176.110 176.110 176.277 -0.167 RESID 113 (C): CA 61.500 61.500 62.508 -1.008 RESID 113 (C): CB 26.800 26.800 26.238 0.562 RESID 114 (D): N 118.820 118.820 120.344 -1.524 RESID 114 (D): C 178.460 178.460 178.842 -0.382 RESID 114 (D): CA 57.340 57.340 57.422 -0.082 RESID 114 (D): CB 41.070 41.070 39.990 1.080 RESID 115 (R): N 120.870 120.870 119.255 1.615 RESID 115 (R): C 179.440 179.440 178.742 0.698 RESID 115 (R): CA 59.650 59.650 59.423 0.227 RESID 115 (R): CB 30.700 30.700 30.094 0.606 RESID 116 (I): N 119.500 119.500 119.532 -0.032 RESID 116 (I): C 177.680 177.680 177.966 -0.286 RESID 116 (I): CA 61.940 61.940 63.722 -1.782 RESID 116 (I): CB 34.720 34.720 36.610 -1.890 RESID 117 (S): N 115.890 115.890 115.656 0.234 RESID 117 (S): C 176.720 176.720 177.035 -0.315 RESID 117 (S): CA 62.630 62.630 61.840 0.790 RESID 117 (S): CB 62.660 62.660 62.777 -0.117 RESID 118 (G): N 130.780 130.780 110.708 20.072 RESID 118 (G): C 176.570 176.570 175.866 0.704 RESID 118 (G): CA 47.090 47.090 47.043 0.047 RESID 119 (L): N 124.450 124.450 122.680 1.770 RESID 119 (L): C 179.470 179.470 178.915 0.555 RESID 119 (L): CA 57.810 57.810 57.835 -0.025 RESID 119 (L): CB 42.310 42.310 41.849 0.461 RESID 120 (V): N 119.140 119.140 119.005 0.135 RESID 120 (V): C 177.380 177.380 177.809 -0.429 RESID 120 (V): CA 67.430 67.430 66.923 0.507 RESID 120 (V): CB 30.870 30.870 31.337 -0.467 RESID 121 (N): N 116.650 116.650 118.452 -1.802 RESID 121 (N): C 178.330 178.330 177.648 0.682 RESID 121 (N): CA 56.670 56.670 57.032 -0.362 RESID 121 (N): CB 38.560 38.560 37.982 0.578 RESID 122 (G): N 129.450 129.450 108.682 20.768 RESID 122 (G): C 176.190 176.190 175.807 0.383 RESID 122 (G): CA 46.780 46.780 46.880 -0.100 RESID 123 (L): N 121.510 121.510 122.329 -0.819 RESID 123 (L): C 179.060 179.060 178.859 0.201 RESID 123 (L): CA 56.390 56.390 57.202 -0.812 RESID 123 (L): CB 41.590 41.590 41.727 -0.137 RESID 124 (L): N 119.080 119.080 116.917 2.163 RESID 124 (L): C 177.880 177.880 178.816 -0.936 RESID 124 (L): CA 56.280 56.280 57.367 -1.087 RESID 124 (L): CB 42.300 42.300 41.861 0.439 RESID 125 (K): N 118.600 118.600 115.462 3.138 RESID 125 (K): C 176.540 176.540 177.140 -0.600 RESID 125 (K): CA 56.470 56.470 58.197 -1.727 RESID 125 (K): CB 32.730 32.730 33.102 -0.373 RESID 126 (S): N 116.570 116.570 114.046 2.524 RESID 126 (S): C 173.590 173.590 172.678 0.912 RESID 126 (S): CA 58.550 58.550 57.074 1.476 RESID 126 (S): CB 63.880 63.880 64.534 -0.653 N HA C CA CB H RESID 3 (D): -2.811 ----- -0.012 0.516 -0.551 ----- RESID 4 (E): 0.082 ----- -0.228 -1.369 0.022 ----- RESID 5 (S): 0.173 ----- ----- -0.807 -0.010 ----- RESID 6 (I): 3.088 ----- 0.016 -0.562 1.044 ----- RESID 7 (T): 0.781 ----- -1.029 -0.402 0.346 ----- RESID 8 (R): 0.514 ----- 0.232 0.775 0.594 ----- RESID 9 (M): 0.914 ----- 0.382 -1.198 -0.157 ----- RESID 10 (N): 1.504 ----- -1.095 -0.389 0.012 ----- RESID 11 (L): 0.233 ----- -0.226 -0.378 -0.584 ----- RESID 12 (A): -1.304 ----- 0.488 -0.190 -0.363 ----- RESID 13 (A): -1.134 ----- -0.250 0.189 -0.720 ----- RESID 14 (I): -1.710 ----- 0.498 -0.775 -0.127 ----- RESID 15 (K): 0.804 ----- -1.163 -0.812 0.985 ----- RESID 16 (K): -1.999 ----- -0.605 0.112 0.300 ----- RESID 17 (I): -0.779 ----- -0.780 -1.322 -0.251 ----- RESID 18 (D): -1.018 ----- ----- -0.604 -0.215 ----- RESID 19 (P): ----- ----- ----- -0.570 0.332 ----- RESID 20 (Y): 2.888 ----- 0.391 2.316 0.132 ----- RESID 21 (A): -0.246 ----- -1.295 2.494 1.667 ----- RESID 22 (K): -1.356 ----- -1.191 0.050 1.704 ----- RESID 23 (E): -5.733 ----- 0.090 0.256 0.187 ----- RESID 24 (I): 1.167 ----- -1.009 1.238 -0.650 ----- RESID 25 (V): 0.101 ----- -0.823 -0.508 0.568 ----- RESID 26 (D): 0.248 ----- -0.009 -0.504 0.046 ----- RESID 27 (S): -1.068 ----- -0.444 0.295 1.364 ----- RESID 28 (S): -6.354 ----- 0.621 2.148 1.111 ----- RESID 29 (S): -1.976 ----- ----- -0.040 0.025 ----- RESID 30 (H): ----- ----- ----- 0.780 ----- ----- RESID 31 (V): 1.201 ----- 0.214 -0.590 -0.002 ----- RESID 32 (A): -1.002 ----- 0.402 1.145 0.139 ----- RESID 33 (F): 0.742 ----- 0.988 1.455 -0.154 ----- RESID 34 (Y): 3.320 ----- -1.414 0.687 1.129 ----- RESID 35 (T): -8.991 ----- -0.416 -1.869 -0.583 ----- RESID 36 (F): 0.591 ----- 0.479 1.611 -2.451 ----- RESID 37 (N): 3.339 ----- 0.147 0.092 -2.342 ----- RESID 38 (S): -1.225 ----- ----- ----- -0.015 ----- RESID 39 (S): ----- ----- -0.285 -0.065 -0.569 ----- RESID 40 (Q): -1.352 ----- -0.711 -0.893 0.214 ----- RESID 41 (N): 1.847 ----- -0.207 0.075 0.096 ----- RESID 42 (E): -4.343 ----- 0.251 -0.673 1.742 ----- RESID 43 (W): 0.900 ----- -0.842 0.291 0.872 ----- RESID 44 (E): -2.045 ----- -0.331 0.121 -0.715 ----- RESID 45 (K): -3.846 ----- 0.386 0.448 0.552 ----- RESID 46 (T): -5.324 ----- -0.522 1.365 1.968 ----- RESID 47 (D): 0.642 ----- -1.228 0.002 -0.194 ----- RESID 48 (V): -2.332 ----- 0.932 0.694 1.312 ----- RESID 49 (E): -1.681 ----- -0.920 0.136 0.603 ----- RESID 50 (G): -1.428 ----- -0.490 0.706 ----- ----- RESID 51 (A): 3.123 ----- -1.494 1.538 -0.285 ----- RESID 52 (F): -2.087 ----- 0.229 -0.377 2.270 ----- RESID 53 (F): -2.646 ----- 0.663 0.865 -0.275 ----- RESID 54 (I): -1.424 ----- 0.519 -1.367 -0.572 ----- RESID 55 (Y): -0.989 ----- -4.048 0.934 2.077 ----- RESID 56 (H): -0.912 ----- 1.460 -1.890 -0.133 ----- RESID 57 (R): 2.241 ----- 0.800 0.227 1.421 ----- RESID 58 (N): -4.197 ----- -0.579 -0.551 1.721 ----- RESID 59 (A): -0.954 ----- -1.875 -0.418 0.628 ----- RESID 60 (E): -2.948 ----- ----- 0.120 0.579 ----- RESID 61 (P): ----- ----- ----- -0.502 1.306 ----- RESID 62 (F): 1.266 ----- -0.699 -0.773 -0.381 ----- RESID 63 (H): 3.023 ----- 0.536 0.494 0.581 ----- RESID 64 (S): -2.109 ----- -2.576 -1.828 1.125 ----- RESID 65 (I): 1.947 ----- 0.792 -0.320 0.173 ----- RESID 66 (F): 1.280 ----- 1.706 -0.400 1.824 ----- RESID 67 (I): 0.200 ----- 0.508 0.026 -0.418 ----- RESID 68 (N): -0.404 ----- 0.321 -0.916 -0.494 ----- RESID 69 (N): -1.317 ----- -0.304 0.471 0.748 ----- RESID 70 (R): -3.672 ----- ----- -2.128 0.531 ----- RESID 73 (T): ----- ----- 1.653 -1.251 2.478 ----- RESID 74 (T): 1.878 ----- 0.034 1.394 -2.257 ----- RESID 75 (S): 1.378 ----- -1.154 0.223 1.109 ----- RESID 76 (F): -5.324 ----- -0.635 0.281 1.618 ----- RESID 77 (V): -1.827 ----- 0.097 -0.647 0.612 ----- RESID 78 (E): 0.308 ----- ----- -1.022 0.642 ----- RESID 79 (P): ----- ----- ----- 0.463 -0.206 ----- RESID 80 (I): -0.368 ----- -1.522 0.118 -1.005 ----- RESID 81 (T): -2.786 ----- -1.466 -1.125 0.138 ----- RESID 82 (G): 19.786 ----- 1.706 1.777 ----- ----- RESID 83 (S): -1.536 ----- -1.447 -0.545 -0.517 ----- RESID 84 (L): 0.413 ----- -0.592 0.927 0.143 ----- RESID 85 (E): 1.287 ----- -0.639 -0.416 1.417 ----- RESID 86 (L): -3.139 ----- 0.314 0.664 1.836 ----- RESID 87 (Q): 2.249 ----- -0.573 1.440 -1.468 ----- RESID 88 (S): 2.256 ----- 1.283 -0.241 0.670 ----- RESID 89 (Q): 2.106 ----- ----- 1.039 0.317 ----- RESID 93 (L): ----- ----- -0.960 -0.195 0.429 ----- RESID 94 (L): -2.060 ----- 1.347 0.971 -2.007 ----- RESID 95 (Y): -2.518 ----- -1.500 1.284 0.347 ----- RESID 96 (R): -4.871 ----- ----- -1.590 -0.092 ----- RESID 99 (R): ----- ----- 0.410 ----- 1.282 ----- RESID 100 (S): 1.029 ----- -0.449 -0.048 0.288 ----- RESID 101 (R): 0.252 ----- -0.010 0.157 -1.965 ----- RESID 102 (I): 2.207 ----- 0.496 0.966 -0.365 ----- RESID 103 (R): 5.233 ----- -1.282 0.369 1.252 ----- RESID 104 (G): 19.868 ----- -1.501 1.781 ----- ----- RESID 105 (F): -0.818 ----- 0.304 -1.552 -0.886 ----- RESID 106 (W): 0.081 ----- ----- 0.226 -0.328 ----- RESID 110 (S): ----- ----- -0.661 1.861 1.733 ----- RESID 111 (E): 2.566 ----- 0.505 0.306 -0.661 ----- RESID 112 (E): -1.329 ----- -2.160 -1.071 0.704 ----- RESID 113 (C): -0.329 ----- -0.167 -1.008 0.562 ----- RESID 114 (D): -1.524 ----- -0.382 -0.082 1.080 ----- RESID 115 (R): 1.615 ----- 0.698 0.227 0.606 ----- RESID 116 (I): -0.032 ----- -0.286 -1.782 -1.890 ----- RESID 117 (S): 0.234 ----- -0.315 0.790 -0.117 ----- RESID 118 (G): 20.072 ----- 0.704 0.047 ----- ----- RESID 119 (L): 1.770 ----- 0.555 -0.025 0.461 ----- RESID 120 (V): 0.135 ----- -0.429 0.507 -0.467 ----- RESID 121 (N): -1.802 ----- 0.682 -0.362 0.578 ----- RESID 122 (G): 20.768 ----- 0.383 -0.100 ----- ----- RESID 123 (L): -0.819 ----- 0.201 -0.812 -0.137 ----- RESID 124 (L): 2.163 ----- -0.936 -1.087 0.439 ----- RESID 125 (K): 3.138 ----- -0.600 -1.727 -0.373 ----- RESID 126 (S): 2.524 ----- 0.912 1.476 -0.653 ----- DATA CS_STAT_INFO N RMS: 4.568 ppm Count: 106 Average Difference: -0.351 +/- 4.576 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 101 Average Difference: 0.213 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 113 Average Difference: -0.022 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 109 Average Difference: -0.231 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.639 -0.679 RESID 2 (A): C 177.620 177.620 176.512 1.108 RESID 2 (A): CA 52.910 52.910 51.482 1.428 RESID 2 (A): CB 19.050 19.050 20.361 -1.311 RESID 3 (D): N 119.570 119.570 121.814 -2.244 RESID 3 (D): C 177.150 177.150 175.871 1.279 RESID 3 (D): CA 54.800 54.800 53.938 0.862 RESID 3 (D): CB 41.610 41.610 42.745 -1.135 RESID 4 (E): N 123.110 123.110 126.417 -3.307 RESID 4 (E): C 177.710 177.710 177.350 0.360 RESID 4 (E): CA 58.390 58.390 58.815 -0.425 RESID 4 (E): CB 29.800 29.800 29.950 -0.150 RESID 5 (S): N 116.020 116.020 115.647 0.373 RESID 5 (S): CA 60.870 60.870 61.160 -0.290 RESID 5 (S): CB 62.940 62.940 62.966 -0.026 RESID 6 (I): N 123.790 123.790 121.366 2.424 RESID 6 (I): C 178.180 178.180 177.972 0.208 RESID 6 (I): CA 63.670 63.670 63.731 -0.061 RESID 6 (I): CB 37.660 37.660 36.685 0.975 RESID 7 (T): N 117.450 117.450 116.310 1.140 RESID 7 (T): C 176.030 176.030 176.634 -0.604 RESID 7 (T): CA 66.370 66.370 66.997 -0.627 RESID 7 (T): CB 68.640 68.640 68.388 0.252 RESID 8 (R): N 120.770 120.770 121.645 -0.875 RESID 8 (R): C 179.040 179.040 178.362 0.678 RESID 8 (R): CA 59.390 59.390 59.947 -0.557 RESID 8 (R): CB 29.990 29.990 30.170 -0.180 RESID 9 (M): N 119.840 119.840 118.245 1.595 RESID 9 (M): C 178.760 178.760 178.458 0.302 RESID 9 (M): CA 58.240 58.240 59.455 -1.215 RESID 9 (M): CB 31.970 31.970 32.258 -0.288 RESID 10 (N): N 120.190 120.190 118.666 1.524 RESID 10 (N): C 176.660 176.660 177.772 -1.112 RESID 10 (N): CA 55.640 55.640 56.020 -0.380 RESID 10 (N): CB 38.310 38.310 38.305 0.005 RESID 11 (L): N 121.490 121.490 121.299 0.191 RESID 11 (L): C 177.690 177.690 177.905 -0.215 RESID 11 (L): CA 57.390 57.390 57.760 -0.370 RESID 11 (L): CB 40.980 40.980 41.575 -0.595 RESID 12 (A): N 120.380 120.380 121.688 -1.308 RESID 12 (A): C 179.910 179.910 179.410 0.500 RESID 12 (A): CA 54.890 54.890 55.088 -0.198 RESID 12 (A): CB 17.560 17.560 17.902 -0.342 RESID 13 (A): N 119.960 119.960 121.077 -1.117 RESID 13 (A): C 179.740 179.740 179.981 -0.241 RESID 13 (A): CA 54.830 54.830 54.626 0.204 RESID 13 (A): CB 17.520 17.520 18.225 -0.705 RESID 14 (I): N 118.040 118.040 119.747 -1.707 RESID 14 (I): C 178.220 178.220 177.689 0.531 RESID 14 (I): CA 64.360 64.360 65.073 -0.713 RESID 14 (I): CB 37.140 37.140 37.250 -0.110 RESID 15 (K): N 118.740 118.740 117.400 1.340 RESID 15 (K): C 177.440 177.440 178.708 -1.268 RESID 15 (K): CA 57.820 57.820 58.597 -0.777 RESID 15 (K): CB 32.890 32.890 31.847 1.043 RESID 16 (K): N 115.750 115.750 119.242 -3.492 RESID 16 (K): C 177.060 177.060 177.536 -0.476 RESID 16 (K): CA 58.560 58.560 58.735 -0.175 RESID 16 (K): CB 32.590 32.590 32.450 0.140 RESID 17 (I): N 115.830 115.830 114.425 1.405 RESID 17 (I): C 175.500 175.500 175.960 -0.460 RESID 17 (I): CA 60.440 60.440 61.490 -1.050 RESID 17 (I): CB 38.960 38.960 39.050 -0.090 RESID 18 (D): N 119.320 119.320 122.029 -2.709 RESID 18 (D): CA 49.740 49.740 50.385 -0.645 RESID 18 (D): CB 40.710 40.710 42.011 -1.301 RESID 19 (P): CA 63.600 63.600 64.173 -0.573 RESID 19 (P): CB 32.010 32.010 31.895 0.115 RESID 20 (Y): N 115.540 115.540 112.737 2.803 RESID 20 (Y): C 175.350 175.350 174.636 0.714 RESID 20 (Y): CA 57.810 57.810 54.792 3.018 RESID 20 (Y): CB 37.140 37.140 36.797 0.343 RESID 21 (A): N 122.720 122.720 123.601 -0.881 RESID 21 (A): C 175.410 175.410 176.167 -0.757 RESID 21 (A): CA 54.330 54.330 50.951 3.379 RESID 21 (A): CB 20.690 20.690 18.900 1.790 RESID 22 (K): N 121.370 121.370 122.871 -1.501 RESID 22 (K): C 175.400 175.400 176.382 -0.982 RESID 22 (K): CA 56.820 56.820 56.653 0.167 RESID 22 (K): CB 35.860 35.860 34.295 1.565 RESID 23 (E): N 113.820 113.820 119.918 -6.098 RESID 23 (E): C 174.470 174.470 174.415 0.055 RESID 23 (E): CA 55.330 55.330 55.025 0.305 RESID 23 (E): CB 33.040 33.040 32.740 0.300 RESID 24 (I): N 125.650 125.650 125.712 -0.062 RESID 24 (I): C 175.360 175.360 176.214 -0.854 RESID 24 (I): CA 62.770 62.770 61.507 1.263 RESID 24 (I): CB 38.610 38.610 39.073 -0.463 RESID 25 (V): N 127.290 127.290 127.295 -0.005 RESID 25 (V): C 175.240 175.240 176.190 -0.950 RESID 25 (V): CA 63.620 63.620 63.362 0.258 RESID 25 (V): CB 33.340 33.340 32.561 0.779 RESID 26 (D): N 117.410 117.410 117.808 -0.398 RESID 26 (D): C 174.000 174.000 174.038 -0.038 RESID 26 (D): CA 53.030 53.030 53.677 -0.647 RESID 26 (D): CB 44.710 44.710 44.579 0.131 RESID 27 (S): N 115.600 115.600 117.243 -1.643 RESID 27 (S): C 172.420 172.420 172.998 -0.578 RESID 27 (S): CA 57.200 57.200 56.833 0.367 RESID 27 (S): CB 67.230 67.230 65.869 1.361 RESID 28 (S): N 113.820 113.820 119.667 -5.847 RESID 28 (S): C 176.140 176.140 175.901 0.239 RESID 28 (S): CA 57.840 57.840 55.595 2.245 RESID 28 (S): CB 65.830 65.830 65.293 0.537 RESID 29 (S): N 121.670 121.670 123.789 -2.119 RESID 29 (S): CA 61.900 61.900 60.841 1.059 RESID 29 (S): CB 63.720 63.720 63.657 0.063 RESID 30 (H): CA 56.630 56.630 56.364 0.267 RESID 31 (V): N 127.450 127.450 125.725 1.725 RESID 31 (V): C 173.480 173.480 173.250 0.230 RESID 31 (V): CA 60.330 60.330 60.717 -0.387 RESID 31 (V): CB 36.540 36.540 36.603 -0.063 RESID 32 (A): N 125.580 125.580 126.444 -0.864 RESID 32 (A): C 175.260 175.260 175.140 0.120 RESID 32 (A): CA 50.810 50.810 49.902 0.908 RESID 32 (A): CB 23.020 23.020 23.172 -0.151 RESID 33 (F): N 123.530 123.530 122.836 0.694 RESID 33 (F): C 174.210 174.210 173.436 0.774 RESID 33 (F): CA 56.050 56.050 54.744 1.306 RESID 33 (F): CB 41.020 41.020 41.065 -0.045 RESID 34 (Y): N 130.040 130.040 127.238 2.802 RESID 34 (Y): C 173.300 173.300 174.778 -1.478 RESID 34 (Y): CA 57.500 57.500 56.872 0.628 RESID 34 (Y): CB 44.150 44.150 42.944 1.206 RESID 35 (T): N 109.080 109.080 118.021 -8.941 RESID 35 (T): C 172.150 172.150 172.615 -0.465 RESID 35 (T): CA 59.670 59.670 61.520 -1.849 RESID 35 (T): CB 70.820 70.820 71.394 -0.574 RESID 36 (F): N 126.090 126.090 125.973 0.117 RESID 36 (F): C 173.570 173.570 173.584 -0.014 RESID 36 (F): CA 57.910 57.910 56.237 1.673 RESID 36 (F): CB 38.770 38.770 41.085 -2.315 RESID 37 (N): N 128.500 128.500 125.767 2.733 RESID 37 (N): C 175.280 175.280 174.696 0.584 RESID 37 (N): CA 51.530 51.530 51.781 -0.251 RESID 37 (N): CB 37.730 37.730 39.360 -1.630 RESID 38 (S): N 121.880 121.880 122.120 -0.240 RESID 38 (S): CB 63.050 63.050 63.391 -0.341 RESID 39 (S): C 175.410 175.410 175.606 -0.196 RESID 39 (S): CA 61.020 61.020 61.214 -0.194 RESID 39 (S): CB 62.700 62.700 63.269 -0.569 RESID 40 (Q): N 117.370 117.370 118.843 -1.473 RESID 40 (Q): C 174.910 174.910 175.802 -0.892 RESID 40 (Q): CA 54.800 54.800 55.700 -0.900 RESID 40 (Q): CB 29.810 29.810 29.466 0.344 RESID 41 (N): N 118.400 118.400 116.412 1.988 RESID 41 (N): C 173.240 173.240 173.436 -0.196 RESID 41 (N): CA 54.200 54.200 54.066 0.134 RESID 41 (N): CB 37.640 37.640 37.740 -0.100 RESID 42 (E): N 112.910 112.910 117.307 -4.397 RESID 42 (E): C 174.620 174.620 174.503 0.117 RESID 42 (E): CA 54.110 54.110 54.740 -0.630 RESID 42 (E): CB 34.450 34.450 32.661 1.789 RESID 43 (W): N 123.140 123.140 122.699 0.441 RESID 43 (W): C 175.850 175.850 176.517 -0.667 RESID 43 (W): CA 57.640 57.640 57.323 0.317 RESID 43 (W): CB 31.610 31.610 30.728 0.882 RESID 44 (E): N 120.660 120.660 123.685 -3.025 RESID 44 (E): C 175.030 175.030 175.428 -0.398 RESID 44 (E): CA 55.120 55.120 54.656 0.464 RESID 44 (E): CB 32.110 32.110 33.258 -1.148 RESID 45 (K): N 123.100 123.100 124.943 -1.843 RESID 45 (K): C 176.810 176.810 176.483 0.327 RESID 45 (K): CA 56.960 56.960 55.897 1.063 RESID 45 (K): CB 33.340 33.340 32.529 0.811 RESID 46 (T): N 114.570 114.570 115.844 -1.274 RESID 46 (T): C 174.130 174.130 174.653 -0.523 RESID 46 (T): CA 61.720 61.720 60.677 1.043 RESID 46 (T): CB 71.720 71.720 69.617 2.103 RESID 47 (D): N 118.590 118.590 119.316 -0.726 RESID 47 (D): C 174.390 174.390 175.711 -1.321 RESID 47 (D): CA 53.910 53.910 54.581 -0.671 RESID 47 (D): CB 39.870 39.870 40.356 -0.486 RESID 48 (V): N 118.730 118.730 120.962 -2.232 RESID 48 (V): C 174.840 174.840 173.682 1.158 RESID 48 (V): CA 62.360 62.360 61.765 0.595 RESID 48 (V): CB 32.390 32.390 32.457 -0.067 RESID 49 (E): N 127.180 127.180 128.364 -1.184 RESID 49 (E): C 174.140 174.140 175.263 -1.123 RESID 49 (E): CA 55.230 55.230 55.073 0.157 RESID 49 (E): CB 32.870 32.870 32.417 0.453 RESID 50 (G): N 110.640 110.640 112.104 -1.464 RESID 50 (G): C 171.360 171.360 171.904 -0.544 RESID 50 (G): CA 45.720 45.720 45.019 0.701 RESID 51 (A): N 124.800 124.800 121.752 3.048 RESID 51 (A): C 174.220 174.220 175.737 -1.517 RESID 51 (A): CA 52.670 52.670 51.222 1.448 RESID 51 (A): CB 20.270 20.270 20.451 -0.181 RESID 52 (F): N 123.680 123.680 125.908 -2.228 RESID 52 (F): C 173.650 173.650 173.348 0.302 RESID 52 (F): CA 55.920 55.920 56.146 -0.226 RESID 52 (F): CB 43.700 43.700 41.316 2.384 RESID 53 (F): N 123.690 123.690 126.427 -2.737 RESID 53 (F): C 174.760 174.760 174.007 0.753 RESID 53 (F): CA 56.520 56.520 55.488 1.032 RESID 53 (F): CB 43.420 43.420 43.547 -0.127 RESID 54 (I): N 119.970 119.970 121.349 -1.379 RESID 54 (I): C 175.240 175.240 174.652 0.588 RESID 54 (I): CA 59.490 59.490 60.746 -1.256 RESID 54 (I): CB 38.890 38.890 39.331 -0.441 RESID 55 (Y): N 125.670 125.670 126.625 -0.955 RESID 55 (Y): C 170.980 170.980 175.028 -4.048 RESID 55 (Y): CA 55.320 55.320 54.512 0.808 RESID 55 (Y): CB 41.980 41.980 39.816 2.163 RESID 56 (H): N 121.710 121.710 122.719 -1.009 RESID 56 (H): C 175.000 175.000 173.583 1.417 RESID 56 (H): CA 52.730 52.730 54.812 -2.083 RESID 56 (H): CB 33.300 33.300 33.487 -0.188 RESID 57 (R): N 126.870 126.870 123.215 3.655 RESID 57 (R): C 174.770 174.770 174.399 0.371 RESID 57 (R): CA 55.030 55.030 54.367 0.663 RESID 57 (R): CB 35.090 35.090 33.259 1.831 RESID 58 (N): N 115.660 115.660 122.306 -6.646 RESID 58 (N): C 173.540 173.540 173.993 -0.453 RESID 58 (N): CA 52.770 52.770 53.423 -0.653 RESID 58 (N): CB 39.180 39.180 38.283 0.897 RESID 59 (A): N 120.190 120.190 121.103 -0.913 RESID 59 (A): C 173.000 173.000 174.694 -1.694 RESID 59 (A): CA 50.340 50.340 50.717 -0.377 RESID 59 (A): CB 21.880 21.880 20.956 0.924 RESID 60 (E): N 117.270 117.270 119.236 -1.966 RESID 60 (E): CA 54.510 54.510 54.230 0.280 RESID 60 (E): CB 29.670 29.670 29.669 0.000 RESID 61 (P): CA 62.060 62.060 62.412 -0.352 RESID 61 (P): CB 33.630 33.630 32.583 1.047 RESID 62 (F): N 120.680 120.680 119.561 1.119 RESID 62 (F): C 174.840 174.840 175.615 -0.775 RESID 62 (F): CA 60.780 60.780 61.741 -0.961 RESID 62 (F): CB 39.220 39.220 39.811 -0.591 RESID 63 (H): N 115.820 115.820 112.906 2.914 RESID 63 (H): C 174.540 174.540 173.886 0.654 RESID 63 (H): CA 55.990 55.990 55.575 0.415 RESID 63 (H): CB 34.330 34.330 33.588 0.742 RESID 64 (S): N 114.040 114.040 116.718 -2.678 RESID 64 (S): C 169.620 169.620 172.139 -2.519 RESID 64 (S): CA 55.980 55.980 57.581 -1.601 RESID 64 (S): CB 66.770 66.770 65.576 1.194 RESID 65 (I): N 125.090 125.090 122.828 2.262 RESID 65 (I): C 174.630 174.630 173.787 0.843 RESID 65 (I): CA 60.220 60.220 60.417 -0.197 RESID 65 (I): CB 40.590 40.590 40.659 -0.069 RESID 66 (F): N 127.730 127.730 126.708 1.022 RESID 66 (F): C 174.680 174.680 173.004 1.676 RESID 66 (F): CA 55.300 55.300 55.732 -0.432 RESID 66 (F): CB 45.030 45.030 43.448 1.582 RESID 67 (I): N 124.780 124.780 124.508 0.272 RESID 67 (I): C 174.180 174.180 173.762 0.418 RESID 67 (I): CA 59.670 59.670 59.628 0.042 RESID 67 (I): CB 40.720 40.720 40.991 -0.271 RESID 68 (N): N 124.620 124.620 125.050 -0.430 RESID 68 (N): C 174.260 174.260 174.088 0.172 RESID 68 (N): CA 51.070 51.070 51.982 -0.912 RESID 68 (N): CB 39.000 39.000 39.478 -0.478 RESID 69 (N): N 124.120 124.120 125.546 -1.426 RESID 69 (N): C 175.740 175.740 175.720 0.020 RESID 69 (N): CA 53.200 53.200 53.015 0.185 RESID 69 (N): CB 39.520 39.520 38.926 0.594 RESID 70 (R): N 123.310 123.310 127.996 -4.686 RESID 70 (R): CA 56.960 56.960 58.738 -1.778 RESID 70 (R): CB 31.060 31.060 30.604 0.456 RESID 73 (T): C 175.310 175.310 173.418 1.892 RESID 73 (T): CA 62.320 62.320 64.058 -1.738 RESID 73 (T): CB 69.070 69.070 66.491 2.579 RESID 74 (T): N 119.010 119.010 116.055 2.955 RESID 74 (T): C 173.810 173.810 173.065 0.745 RESID 74 (T): CA 62.700 62.700 61.009 1.691 RESID 74 (T): CB 69.750 69.750 72.321 -2.571 RESID 75 (S): N 120.750 120.750 118.756 1.994 RESID 75 (S): C 172.250 172.250 173.563 -1.313 RESID 75 (S): CA 58.300 58.300 57.743 0.557 RESID 75 (S): CB 65.290 65.290 64.729 0.561 RESID 76 (F): N 122.090 122.090 126.561 -4.471 RESID 76 (F): C 172.040 172.040 172.756 -0.716 RESID 76 (F): CA 57.780 57.780 57.515 0.265 RESID 76 (F): CB 43.300 43.300 42.551 0.749 RESID 77 (V): N 124.490 124.490 126.255 -1.765 RESID 77 (V): C 174.390 174.390 173.563 0.827 RESID 77 (V): CA 59.740 59.740 59.442 0.298 RESID 77 (V): CB 35.610 35.610 34.823 0.787 RESID 78 (E): N 125.760 125.760 126.909 -1.149 RESID 78 (E): CA 52.120 52.120 52.804 -0.684 RESID 78 (E): CB 33.790 33.790 33.276 0.514 RESID 79 (P): CA 62.770 62.770 62.453 0.317 RESID 79 (P): CB 32.560 32.560 32.708 -0.148 RESID 80 (I): N 123.190 123.190 122.004 1.186 RESID 80 (I): C 174.250 174.250 176.079 -1.829 RESID 80 (I): CA 61.420 61.420 61.778 -0.358 RESID 80 (I): CB 36.640 36.640 38.422 -1.782 RESID 81 (T): N 115.840 115.840 116.658 -0.818 RESID 81 (T): C 174.140 174.140 175.168 -1.028 RESID 81 (T): CA 59.500 59.500 60.284 -0.784 RESID 81 (T): CB 71.030 71.030 71.564 -0.534 RESID 82 (G): N 128.890 128.890 109.540 19.350 RESID 82 (G): C 176.630 176.630 174.411 2.219 RESID 82 (G): CA 46.420 46.420 44.899 1.521 RESID 83 (S): N 113.780 113.780 115.889 -2.109 RESID 83 (S): C 173.410 173.410 175.137 -1.727 RESID 83 (S): CA 57.840 57.840 58.180 -0.340 RESID 83 (S): CB 63.480 63.480 64.086 -0.606 RESID 84 (L): N 123.770 123.770 124.276 -0.506 RESID 84 (L): C 175.350 175.350 176.193 -0.843 RESID 84 (L): CA 56.130 56.130 55.053 1.077 RESID 84 (L): CB 42.690 42.690 42.532 0.158 RESID 85 (E): N 124.380 124.380 123.110 1.270 RESID 85 (E): C 174.280 174.280 174.917 -0.637 RESID 85 (E): CA 54.870 54.870 55.307 -0.438 RESID 85 (E): CB 33.420 33.420 32.075 1.345 RESID 86 (L): N 121.400 121.400 124.624 -3.224 RESID 86 (L): C 177.240 177.240 176.931 0.309 RESID 86 (L): CA 54.490 54.490 53.810 0.680 RESID 86 (L): CB 46.120 46.120 44.392 1.728 RESID 87 (Q): N 121.690 121.690 119.268 2.422 RESID 87 (Q): C 173.460 173.460 174.012 -0.552 RESID 87 (Q): CA 56.080 56.080 54.665 1.415 RESID 87 (Q): CB 31.770 31.770 33.036 -1.266 RESID 88 (S): N 120.000 120.000 116.818 3.182 RESID 88 (S): C 174.930 174.930 173.810 1.120 RESID 88 (S): CA 57.540 57.540 57.729 -0.189 RESID 88 (S): CB 63.750 63.750 63.233 0.517 RESID 89 (Q): N 129.170 129.170 127.252 1.918 RESID 89 (Q): CA 53.620 53.620 52.691 0.929 RESID 89 (Q): CB 29.500 29.500 29.693 -0.193 RESID 93 (L): C 173.810 173.810 174.484 -0.674 RESID 93 (L): CA 53.890 53.890 53.927 -0.037 RESID 93 (L): CB 45.790 45.790 45.478 0.312 RESID 94 (L): N 125.950 125.950 128.008 -2.058 RESID 94 (L): C 175.680 175.680 174.430 1.250 RESID 94 (L): CA 54.970 54.970 53.890 1.080 RESID 94 (L): CB 44.280 44.280 46.366 -2.086 RESID 95 (Y): N 118.250 118.250 120.819 -2.569 RESID 95 (Y): C 171.830 171.830 173.397 -1.567 RESID 95 (Y): CA 57.120 57.120 55.478 1.642 RESID 95 (Y): CB 41.610 41.610 41.104 0.506 RESID 96 (R): N 114.570 114.570 119.788 -5.218 RESID 96 (R): CA 53.200 53.200 54.862 -1.662 RESID 96 (R): CB 32.980 32.980 32.655 0.325 RESID 99 (R): C 175.470 175.470 175.274 0.196 RESID 99 (R): CB 29.380 29.380 29.105 0.275 RESID 100 (S): N 110.460 110.460 111.998 -1.538 RESID 100 (S): C 173.620 173.620 173.749 -0.129 RESID 100 (S): CA 59.570 59.570 59.380 0.190 RESID 100 (S): CB 62.640 62.640 62.525 0.115 RESID 101 (R): N 119.500 119.500 119.351 0.149 RESID 101 (R): C 174.900 174.900 174.712 0.188 RESID 101 (R): CA 55.510 55.510 55.293 0.217 RESID 101 (R): CB 30.470 30.470 32.662 -2.192 RESID 102 (I): N 124.730 124.730 121.755 2.975 RESID 102 (I): C 175.360 175.360 174.848 0.512 RESID 102 (I): CA 61.670 61.670 60.662 1.008 RESID 102 (I): CB 38.730 38.730 39.193 -0.463 RESID 103 (R): N 130.770 130.770 125.481 5.289 RESID 103 (R): C 173.480 173.480 174.817 -1.337 RESID 103 (R): CA 54.830 54.830 54.271 0.559 RESID 103 (R): CB 36.290 36.290 34.623 1.667 RESID 104 (G): N 128.260 128.260 108.366 19.894 RESID 104 (G): C 170.890 170.890 171.779 -0.889 RESID 104 (G): CA 46.440 46.440 44.361 2.079 RESID 105 (F): N 118.120 118.120 118.075 0.045 RESID 105 (F): C 173.920 173.920 173.745 0.175 RESID 105 (F): CA 54.660 54.660 56.863 -2.203 RESID 105 (F): CB 43.220 43.220 44.058 -0.838 RESID 106 (W): N 124.290 124.290 123.951 0.339 RESID 106 (W): CA 56.410 56.410 56.928 -0.518 RESID 106 (W): CB 31.880 31.880 32.550 -0.670 RESID 110 (S): C 175.240 175.240 176.067 -0.827 RESID 110 (S): CA 62.920 62.920 60.940 1.980 RESID 110 (S): CB 64.980 64.980 63.221 1.759 RESID 111 (E): N 122.310 122.310 120.507 1.803 RESID 111 (E): C 179.150 179.150 178.526 0.624 RESID 111 (E): CA 59.540 59.540 59.162 0.378 RESID 111 (E): CB 28.570 28.570 29.119 -0.549 RESID 112 (E): N 118.920 118.920 119.971 -1.051 RESID 112 (E): C 176.360 176.360 178.418 -2.058 RESID 112 (E): CA 58.080 58.080 59.089 -1.009 RESID 112 (E): CB 30.240 30.240 29.485 0.755 RESID 113 (C): N 117.090 117.090 117.374 -0.284 RESID 113 (C): C 176.110 176.110 176.129 -0.019 RESID 113 (C): CA 61.500 61.500 61.685 -0.186 RESID 113 (C): CB 26.800 26.800 26.248 0.552 RESID 114 (D): N 118.820 118.820 120.615 -1.795 RESID 114 (D): C 178.460 178.460 178.538 -0.078 RESID 114 (D): CA 57.340 57.340 57.142 0.198 RESID 114 (D): CB 41.070 41.070 40.626 0.445 RESID 115 (R): N 120.870 120.870 119.074 1.796 RESID 115 (R): C 179.440 179.440 178.861 0.579 RESID 115 (R): CA 59.650 59.650 59.420 0.230 RESID 115 (R): CB 30.700 30.700 30.091 0.609 RESID 116 (I): N 119.500 119.500 119.257 0.243 RESID 116 (I): C 177.680 177.680 177.988 -0.308 RESID 116 (I): CA 61.940 61.940 63.443 -1.503 RESID 116 (I): CB 34.720 34.720 36.652 -1.932 RESID 117 (S): N 115.890 115.890 115.626 0.264 RESID 117 (S): C 176.720 176.720 176.984 -0.264 RESID 117 (S): CA 62.630 62.630 61.718 0.912 RESID 117 (S): CB 62.660 62.660 62.660 -0.000 RESID 118 (G): N 130.780 130.780 110.368 20.412 RESID 118 (G): C 176.570 176.570 175.817 0.753 RESID 118 (G): CA 47.090 47.090 46.970 0.120 RESID 119 (L): N 124.450 124.450 122.534 1.916 RESID 119 (L): C 179.470 179.470 178.951 0.519 RESID 119 (L): CA 57.810 57.810 57.807 0.003 RESID 119 (L): CB 42.310 42.310 41.822 0.488 RESID 120 (V): N 119.140 119.140 118.965 0.175 RESID 120 (V): C 177.380 177.380 177.780 -0.400 RESID 120 (V): CA 67.430 67.430 66.844 0.586 RESID 120 (V): CB 30.870 30.870 31.292 -0.422 RESID 121 (N): N 116.650 116.650 118.590 -1.940 RESID 121 (N): C 178.330 178.330 177.634 0.696 RESID 121 (N): CA 56.670 56.670 56.951 -0.281 RESID 121 (N): CB 38.560 38.560 38.075 0.485 RESID 122 (G): N 129.450 129.450 108.472 20.978 RESID 122 (G): C 176.190 176.190 175.258 0.932 RESID 122 (G): CA 46.780 46.780 46.766 0.014 RESID 123 (L): N 121.510 121.510 121.437 0.073 RESID 123 (L): C 179.060 179.060 179.594 -0.534 RESID 123 (L): CA 56.390 56.390 57.416 -1.026 RESID 123 (L): CB 41.590 41.590 41.570 0.020 RESID 124 (L): N 119.080 119.080 117.492 1.588 RESID 124 (L): C 177.880 177.880 178.158 -0.278 RESID 124 (L): CA 56.280 56.280 57.337 -1.057 RESID 124 (L): CB 42.300 42.300 41.681 0.619 RESID 125 (K): N 118.600 118.600 113.546 5.054 RESID 125 (K): C 176.540 176.540 176.184 0.356 RESID 125 (K): CA 56.470 56.470 55.782 0.688 RESID 125 (K): CB 32.730 32.730 32.570 0.160 RESID 126 (S): N 116.570 116.570 116.174 0.396 RESID 126 (S): C 173.590 173.590 172.665 0.925 RESID 126 (S): CA 58.550 58.550 57.753 0.797 RESID 126 (S): CB 63.880 63.880 64.463 -0.583 N HA C CA CB H RESID 3 (D): -2.244 ----- 1.279 0.862 -1.135 ----- RESID 4 (E): -3.307 ----- 0.360 -0.425 -0.150 ----- RESID 5 (S): 0.373 ----- ----- -0.290 -0.026 ----- RESID 6 (I): 2.424 ----- 0.208 -0.061 0.975 ----- RESID 7 (T): 1.140 ----- -0.604 -0.627 0.252 ----- RESID 8 (R): -0.875 ----- 0.678 -0.557 -0.180 ----- RESID 9 (M): 1.595 ----- 0.302 -1.215 -0.288 ----- RESID 10 (N): 1.524 ----- -1.112 -0.380 0.005 ----- RESID 11 (L): 0.191 ----- -0.215 -0.370 -0.595 ----- RESID 12 (A): -1.308 ----- 0.500 -0.198 -0.342 ----- RESID 13 (A): -1.117 ----- -0.241 0.204 -0.705 ----- RESID 14 (I): -1.707 ----- 0.531 -0.713 -0.110 ----- RESID 15 (K): 1.340 ----- -1.268 -0.777 1.043 ----- RESID 16 (K): -3.492 ----- -0.476 -0.175 0.140 ----- RESID 17 (I): 1.405 ----- -0.460 -1.050 -0.090 ----- RESID 18 (D): -2.709 ----- ----- -0.645 -1.301 ----- RESID 19 (P): ----- ----- ----- -0.573 0.115 ----- RESID 20 (Y): 2.803 ----- 0.714 3.018 0.343 ----- RESID 21 (A): -0.881 ----- -0.757 3.379 1.790 ----- RESID 22 (K): -1.501 ----- -0.982 0.167 1.565 ----- RESID 23 (E): -6.098 ----- 0.055 0.305 0.300 ----- RESID 24 (I): -0.062 ----- -0.854 1.263 -0.463 ----- RESID 25 (V): -0.005 ----- -0.950 0.258 0.779 ----- RESID 26 (D): -0.398 ----- -0.038 -0.647 0.131 ----- RESID 27 (S): -1.643 ----- -0.578 0.367 1.361 ----- RESID 28 (S): -5.847 ----- 0.239 2.245 0.537 ----- RESID 29 (S): -2.119 ----- ----- 1.059 0.063 ----- RESID 30 (H): ----- ----- ----- 0.267 ----- ----- RESID 31 (V): 1.725 ----- 0.230 -0.387 -0.063 ----- RESID 32 (A): -0.864 ----- 0.120 0.908 -0.151 ----- RESID 33 (F): 0.694 ----- 0.774 1.306 -0.045 ----- RESID 34 (Y): 2.802 ----- -1.478 0.628 1.206 ----- RESID 35 (T): -8.941 ----- -0.465 -1.849 -0.574 ----- RESID 36 (F): 0.117 ----- -0.014 1.673 -2.315 ----- RESID 37 (N): 2.733 ----- 0.584 -0.251 -1.630 ----- RESID 38 (S): -0.240 ----- ----- ----- -0.341 ----- RESID 39 (S): ----- ----- -0.196 -0.194 -0.569 ----- RESID 40 (Q): -1.473 ----- -0.892 -0.900 0.344 ----- RESID 41 (N): 1.988 ----- -0.196 0.134 -0.100 ----- RESID 42 (E): -4.397 ----- 0.117 -0.630 1.789 ----- RESID 43 (W): 0.441 ----- -0.667 0.317 0.882 ----- RESID 44 (E): -3.025 ----- -0.398 0.464 -1.148 ----- RESID 45 (K): -1.843 ----- 0.327 1.063 0.811 ----- RESID 46 (T): -1.274 ----- -0.523 1.043 2.103 ----- RESID 47 (D): -0.726 ----- -1.321 -0.671 -0.486 ----- RESID 48 (V): -2.232 ----- 1.158 0.595 -0.067 ----- RESID 49 (E): -1.184 ----- -1.123 0.157 0.453 ----- RESID 50 (G): -1.464 ----- -0.544 0.701 ----- ----- RESID 51 (A): 3.048 ----- -1.517 1.448 -0.181 ----- RESID 52 (F): -2.228 ----- 0.302 -0.226 2.384 ----- RESID 53 (F): -2.737 ----- 0.753 1.032 -0.127 ----- RESID 54 (I): -1.379 ----- 0.588 -1.256 -0.441 ----- RESID 55 (Y): -0.955 ----- -4.048 0.808 2.163 ----- RESID 56 (H): -1.009 ----- 1.417 -2.083 -0.188 ----- RESID 57 (R): 3.655 ----- 0.371 0.663 1.831 ----- RESID 58 (N): -6.646 ----- -0.453 -0.653 0.897 ----- RESID 59 (A): -0.913 ----- -1.694 -0.377 0.924 ----- RESID 60 (E): -1.966 ----- ----- 0.280 0.000 ----- RESID 61 (P): ----- ----- ----- -0.352 1.047 ----- RESID 62 (F): 1.119 ----- -0.775 -0.961 -0.591 ----- RESID 63 (H): 2.914 ----- 0.654 0.415 0.742 ----- RESID 64 (S): -2.678 ----- -2.519 -1.601 1.194 ----- RESID 65 (I): 2.262 ----- 0.843 -0.197 -0.069 ----- RESID 66 (F): 1.022 ----- 1.676 -0.432 1.582 ----- RESID 67 (I): 0.272 ----- 0.418 0.042 -0.271 ----- RESID 68 (N): -0.430 ----- 0.172 -0.912 -0.478 ----- RESID 69 (N): -1.426 ----- 0.020 0.185 0.594 ----- RESID 70 (R): -4.686 ----- ----- -1.778 0.456 ----- RESID 73 (T): ----- ----- 1.892 -1.738 2.579 ----- RESID 74 (T): 2.955 ----- 0.745 1.691 -2.571 ----- RESID 75 (S): 1.994 ----- -1.313 0.557 0.561 ----- RESID 76 (F): -4.471 ----- -0.716 0.265 0.749 ----- RESID 77 (V): -1.765 ----- 0.827 0.298 0.787 ----- RESID 78 (E): -1.149 ----- ----- -0.684 0.514 ----- RESID 79 (P): ----- ----- ----- 0.317 -0.148 ----- RESID 80 (I): 1.186 ----- -1.829 -0.358 -1.782 ----- RESID 81 (T): -0.818 ----- -1.028 -0.784 -0.534 ----- RESID 82 (G): 19.350 ----- 2.219 1.521 ----- ----- RESID 83 (S): -2.109 ----- -1.727 -0.340 -0.606 ----- RESID 84 (L): -0.506 ----- -0.843 1.077 0.158 ----- RESID 85 (E): 1.270 ----- -0.637 -0.438 1.345 ----- RESID 86 (L): -3.224 ----- 0.309 0.680 1.728 ----- RESID 87 (Q): 2.422 ----- -0.552 1.415 -1.266 ----- RESID 88 (S): 3.182 ----- 1.120 -0.189 0.517 ----- RESID 89 (Q): 1.918 ----- ----- 0.929 -0.193 ----- RESID 93 (L): ----- ----- -0.674 -0.037 0.312 ----- RESID 94 (L): -2.058 ----- 1.250 1.080 -2.086 ----- RESID 95 (Y): -2.569 ----- -1.567 1.642 0.506 ----- RESID 96 (R): -5.218 ----- ----- -1.662 0.325 ----- RESID 99 (R): ----- ----- 0.196 ----- 0.275 ----- RESID 100 (S): -1.538 ----- -0.129 0.190 0.115 ----- RESID 101 (R): 0.149 ----- 0.188 0.217 -2.192 ----- RESID 102 (I): 2.975 ----- 0.512 1.008 -0.463 ----- RESID 103 (R): 5.289 ----- -1.337 0.559 1.667 ----- RESID 104 (G): 19.894 ----- -0.889 2.079 ----- ----- RESID 105 (F): 0.045 ----- 0.175 -2.203 -0.838 ----- RESID 106 (W): 0.339 ----- ----- -0.518 -0.670 ----- RESID 110 (S): ----- ----- -0.827 1.980 1.759 ----- RESID 111 (E): 1.803 ----- 0.624 0.378 -0.549 ----- RESID 112 (E): -1.051 ----- -2.058 -1.009 0.755 ----- RESID 113 (C): -0.284 ----- -0.019 -0.186 0.552 ----- RESID 114 (D): -1.795 ----- -0.078 0.198 0.445 ----- RESID 115 (R): 1.796 ----- 0.579 0.230 0.609 ----- RESID 116 (I): 0.243 ----- -0.308 -1.503 -1.932 ----- RESID 117 (S): 0.264 ----- -0.264 0.912 -0.000 ----- RESID 118 (G): 20.412 ----- 0.753 0.120 ----- ----- RESID 119 (L): 1.916 ----- 0.519 0.003 0.488 ----- RESID 120 (V): 0.175 ----- -0.400 0.586 -0.422 ----- RESID 121 (N): -1.940 ----- 0.696 -0.281 0.485 ----- RESID 122 (G): 20.978 ----- 0.932 0.014 ----- ----- RESID 123 (L): 0.073 ----- -0.534 -1.026 0.020 ----- RESID 124 (L): 1.588 ----- -0.278 -1.057 0.619 ----- RESID 125 (K): 5.054 ----- 0.356 0.688 0.160 ----- RESID 126 (S): 0.396 ----- 0.925 0.797 -0.583 ----- DATA CS_STAT_INFO N RMS: 4.616 ppm Count: 106 Average Difference: -0.321 +/- 4.626 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 101 Average Difference: 0.139 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 113 Average Difference: -0.103 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 109 Average Difference: -0.142 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.948 -0.988 RESID 2 (A): C 177.620 177.620 176.714 0.906 RESID 2 (A): CA 52.910 52.910 51.481 1.429 RESID 2 (A): CB 19.050 19.050 19.765 -0.716 RESID 3 (D): N 119.570 119.570 123.126 -3.556 RESID 3 (D): C 177.150 177.150 177.246 -0.096 RESID 3 (D): CA 54.800 54.800 53.320 1.480 RESID 3 (D): CB 41.610 41.610 43.081 -1.471 RESID 4 (E): N 123.110 123.110 124.571 -1.461 RESID 4 (E): C 177.710 177.710 178.463 -0.753 RESID 4 (E): CA 58.390 58.390 59.486 -1.096 RESID 4 (E): CB 29.800 29.800 29.742 0.058 RESID 5 (S): N 116.020 116.020 114.605 1.415 RESID 5 (S): CA 60.870 60.870 61.147 -0.277 RESID 5 (S): CB 62.940 62.940 62.711 0.229 RESID 6 (I): N 123.790 123.790 120.841 2.949 RESID 6 (I): C 178.180 178.180 177.936 0.244 RESID 6 (I): CA 63.670 63.670 63.141 0.529 RESID 6 (I): CB 37.660 37.660 36.840 0.820 RESID 7 (T): N 117.450 117.450 116.546 0.904 RESID 7 (T): C 176.030 176.030 176.849 -0.819 RESID 7 (T): CA 66.370 66.370 67.141 -0.771 RESID 7 (T): CB 68.640 68.640 68.483 0.157 RESID 8 (R): N 120.770 120.770 120.584 0.186 RESID 8 (R): C 179.040 179.040 178.521 0.519 RESID 8 (R): CA 59.390 59.390 59.989 -0.599 RESID 8 (R): CB 29.990 29.990 30.026 -0.036 RESID 9 (M): N 119.840 119.840 118.587 1.253 RESID 9 (M): C 178.760 178.760 178.369 0.391 RESID 9 (M): CA 58.240 58.240 59.383 -1.143 RESID 9 (M): CB 31.970 31.970 32.224 -0.254 RESID 10 (N): N 120.190 120.190 118.634 1.556 RESID 10 (N): C 176.660 176.660 177.785 -1.125 RESID 10 (N): CA 55.640 55.640 56.017 -0.377 RESID 10 (N): CB 38.310 38.310 38.257 0.054 RESID 11 (L): N 121.490 121.490 121.205 0.285 RESID 11 (L): C 177.690 177.690 177.968 -0.278 RESID 11 (L): CA 57.390 57.390 57.847 -0.457 RESID 11 (L): CB 40.980 40.980 41.527 -0.547 RESID 12 (A): N 120.380 120.380 121.529 -1.149 RESID 12 (A): C 179.910 179.910 179.454 0.456 RESID 12 (A): CA 54.890 54.890 55.098 -0.208 RESID 12 (A): CB 17.560 17.560 17.933 -0.373 RESID 13 (A): N 119.960 119.960 121.109 -1.149 RESID 13 (A): C 179.740 179.740 179.995 -0.255 RESID 13 (A): CA 54.830 54.830 54.650 0.180 RESID 13 (A): CB 17.520 17.520 18.239 -0.719 RESID 14 (I): N 118.040 118.040 119.734 -1.694 RESID 14 (I): C 178.220 178.220 177.741 0.479 RESID 14 (I): CA 64.360 64.360 65.116 -0.756 RESID 14 (I): CB 37.140 37.140 37.258 -0.118 RESID 15 (K): N 118.740 118.740 117.599 1.141 RESID 15 (K): C 177.440 177.440 178.253 -0.813 RESID 15 (K): CA 57.820 57.820 58.521 -0.701 RESID 15 (K): CB 32.890 32.890 31.864 1.026 RESID 16 (K): N 115.750 115.750 118.366 -2.616 RESID 16 (K): C 177.060 177.060 177.519 -0.459 RESID 16 (K): CA 58.560 58.560 58.514 0.046 RESID 16 (K): CB 32.590 32.590 32.407 0.183 RESID 17 (I): N 115.830 115.830 116.070 -0.240 RESID 17 (I): C 175.500 175.500 176.319 -0.819 RESID 17 (I): CA 60.440 60.440 61.878 -1.438 RESID 17 (I): CB 38.960 38.960 39.057 -0.097 RESID 18 (D): N 119.320 119.320 121.227 -1.907 RESID 18 (D): CA 49.740 49.740 50.316 -0.576 RESID 18 (D): CB 40.710 40.710 41.773 -1.063 RESID 19 (P): CA 63.600 63.600 64.138 -0.538 RESID 19 (P): CB 32.010 32.010 31.703 0.307 RESID 20 (Y): N 115.540 115.540 113.313 2.227 RESID 20 (Y): C 175.350 175.350 174.841 0.509 RESID 20 (Y): CA 57.810 57.810 55.350 2.460 RESID 20 (Y): CB 37.140 37.140 36.978 0.162 RESID 21 (A): N 122.720 122.720 122.790 -0.070 RESID 21 (A): C 175.410 175.410 175.967 -0.557 RESID 21 (A): CA 54.330 54.330 51.765 2.565 RESID 21 (A): CB 20.690 20.690 18.871 1.819 RESID 22 (K): N 121.370 121.370 124.819 -3.449 RESID 22 (K): C 175.400 175.400 176.501 -1.101 RESID 22 (K): CA 56.820 56.820 57.045 -0.225 RESID 22 (K): CB 35.860 35.860 34.259 1.601 RESID 23 (E): N 113.820 113.820 118.964 -5.144 RESID 23 (E): C 174.470 174.470 174.535 -0.065 RESID 23 (E): CA 55.330 55.330 55.089 0.241 RESID 23 (E): CB 33.040 33.040 32.960 0.080 RESID 24 (I): N 125.650 125.650 125.118 0.532 RESID 24 (I): C 175.360 175.360 176.229 -0.869 RESID 24 (I): CA 62.770 62.770 61.525 1.245 RESID 24 (I): CB 38.610 38.610 39.487 -0.877 RESID 25 (V): N 127.290 127.290 127.027 0.263 RESID 25 (V): C 175.240 175.240 176.141 -0.901 RESID 25 (V): CA 63.620 63.620 63.304 0.315 RESID 25 (V): CB 33.340 33.340 32.625 0.715 RESID 26 (D): N 117.410 117.410 117.664 -0.254 RESID 26 (D): C 174.000 174.000 174.143 -0.143 RESID 26 (D): CA 53.030 53.030 53.636 -0.606 RESID 26 (D): CB 44.710 44.710 44.454 0.256 RESID 27 (S): N 115.600 115.600 117.229 -1.629 RESID 27 (S): C 172.420 172.420 172.925 -0.505 RESID 27 (S): CA 57.200 57.200 56.731 0.469 RESID 27 (S): CB 67.230 67.230 65.800 1.430 RESID 28 (S): N 113.820 113.820 119.646 -5.826 RESID 28 (S): C 176.140 176.140 175.972 0.168 RESID 28 (S): CA 57.840 57.840 55.557 2.283 RESID 28 (S): CB 65.830 65.830 64.918 0.912 RESID 29 (S): N 121.670 121.670 123.955 -2.285 RESID 29 (S): CA 61.900 61.900 61.367 0.533 RESID 29 (S): CB 63.720 63.720 63.644 0.076 RESID 30 (H): CA 56.630 56.630 55.987 0.643 RESID 31 (V): N 127.450 127.450 125.699 1.751 RESID 31 (V): C 173.480 173.480 173.415 0.065 RESID 31 (V): CA 60.330 60.330 60.739 -0.409 RESID 31 (V): CB 36.540 36.540 36.510 0.030 RESID 32 (A): N 125.580 125.580 127.103 -1.523 RESID 32 (A): C 175.260 175.260 175.031 0.229 RESID 32 (A): CA 50.810 50.810 49.960 0.850 RESID 32 (A): CB 23.020 23.020 23.181 -0.161 RESID 33 (F): N 123.530 123.530 122.490 1.040 RESID 33 (F): C 174.210 174.210 173.401 0.809 RESID 33 (F): CA 56.050 56.050 56.671 -0.621 RESID 33 (F): CB 41.020 41.020 41.912 -0.892 RESID 34 (Y): N 130.040 130.040 125.824 4.216 RESID 34 (Y): C 173.300 173.300 175.015 -1.715 RESID 34 (Y): CA 57.500 57.500 56.934 0.567 RESID 34 (Y): CB 44.150 44.150 42.925 1.225 RESID 35 (T): N 109.080 109.080 117.748 -8.668 RESID 35 (T): C 172.150 172.150 172.715 -0.565 RESID 35 (T): CA 59.670 59.670 61.696 -2.026 RESID 35 (T): CB 70.820 70.820 71.783 -0.963 RESID 36 (F): N 126.090 126.090 125.493 0.597 RESID 36 (F): C 173.570 173.570 173.661 -0.091 RESID 36 (F): CA 57.910 57.910 56.238 1.672 RESID 36 (F): CB 38.770 38.770 41.241 -2.471 RESID 37 (N): N 128.500 128.500 125.009 3.491 RESID 37 (N): C 175.280 175.280 175.184 0.096 RESID 37 (N): CA 51.530 51.530 51.400 0.130 RESID 37 (N): CB 37.730 37.730 39.006 -1.276 RESID 38 (S): N 121.880 121.880 122.122 -0.242 RESID 38 (S): CB 63.050 63.050 63.274 -0.224 RESID 39 (S): C 175.410 175.410 175.615 -0.205 RESID 39 (S): CA 61.020 61.020 61.108 -0.088 RESID 39 (S): CB 62.700 62.700 63.354 -0.654 RESID 40 (Q): N 117.370 117.370 118.420 -1.050 RESID 40 (Q): C 174.910 174.910 175.703 -0.793 RESID 40 (Q): CA 54.800 54.800 55.697 -0.897 RESID 40 (Q): CB 29.810 29.810 29.729 0.081 RESID 41 (N): N 118.400 118.400 116.406 1.994 RESID 41 (N): C 173.240 173.240 173.481 -0.241 RESID 41 (N): CA 54.200 54.200 54.255 -0.055 RESID 41 (N): CB 37.640 37.640 37.388 0.252 RESID 42 (E): N 112.910 112.910 116.586 -3.676 RESID 42 (E): C 174.620 174.620 174.396 0.224 RESID 42 (E): CA 54.110 54.110 55.033 -0.923 RESID 42 (E): CB 34.450 34.450 33.495 0.955 RESID 43 (W): N 123.140 123.140 120.827 2.313 RESID 43 (W): C 175.850 175.850 176.885 -1.035 RESID 43 (W): CA 57.640 57.640 57.058 0.582 RESID 43 (W): CB 31.610 31.610 30.988 0.622 RESID 44 (E): N 120.660 120.660 123.025 -2.365 RESID 44 (E): C 175.030 175.030 175.463 -0.433 RESID 44 (E): CA 55.120 55.120 55.081 0.039 RESID 44 (E): CB 32.110 32.110 33.050 -0.940 RESID 45 (K): N 123.100 123.100 126.770 -3.670 RESID 45 (K): C 176.810 176.810 176.661 0.149 RESID 45 (K): CA 56.960 56.960 56.469 0.491 RESID 45 (K): CB 33.340 33.340 32.968 0.372 RESID 46 (T): N 114.570 114.570 117.139 -2.569 RESID 46 (T): C 174.130 174.130 174.427 -0.297 RESID 46 (T): CA 61.720 61.720 60.656 1.064 RESID 46 (T): CB 71.720 71.720 70.038 1.682 RESID 47 (D): N 118.590 118.590 119.140 -0.550 RESID 47 (D): C 174.390 174.390 175.207 -0.817 RESID 47 (D): CA 53.910 53.910 53.942 -0.032 RESID 47 (D): CB 39.870 39.870 39.732 0.138 RESID 48 (V): N 118.730 118.730 120.555 -1.825 RESID 48 (V): C 174.840 174.840 173.620 1.220 RESID 48 (V): CA 62.360 62.360 61.516 0.844 RESID 48 (V): CB 32.390 32.390 31.948 0.442 RESID 49 (E): N 127.180 127.180 128.542 -1.362 RESID 49 (E): C 174.140 174.140 175.225 -1.085 RESID 49 (E): CA 55.230 55.230 55.066 0.164 RESID 49 (E): CB 32.870 32.870 32.384 0.486 RESID 50 (G): N 110.640 110.640 112.155 -1.515 RESID 50 (G): C 171.360 171.360 171.946 -0.586 RESID 50 (G): CA 45.720 45.720 45.042 0.678 RESID 51 (A): N 124.800 124.800 121.868 2.932 RESID 51 (A): C 174.220 174.220 175.770 -1.550 RESID 51 (A): CA 52.670 52.670 51.415 1.255 RESID 51 (A): CB 20.270 20.270 20.738 -0.468 RESID 52 (F): N 123.680 123.680 125.616 -1.936 RESID 52 (F): C 173.650 173.650 173.356 0.294 RESID 52 (F): CA 55.920 55.920 56.120 -0.200 RESID 52 (F): CB 43.700 43.700 41.349 2.351 RESID 53 (F): N 123.690 123.690 126.492 -2.802 RESID 53 (F): C 174.760 174.760 174.093 0.667 RESID 53 (F): CA 56.520 56.520 55.417 1.103 RESID 53 (F): CB 43.420 43.420 43.492 -0.072 RESID 54 (I): N 119.970 119.970 121.375 -1.405 RESID 54 (I): C 175.240 175.240 174.701 0.539 RESID 54 (I): CA 59.490 59.490 60.792 -1.302 RESID 54 (I): CB 38.890 38.890 39.353 -0.463 RESID 55 (Y): N 125.670 125.670 126.604 -0.934 RESID 55 (Y): C 170.980 170.980 175.089 -4.109 RESID 55 (Y): CA 55.320 55.320 54.414 0.906 RESID 55 (Y): CB 41.980 41.980 39.958 2.022 RESID 56 (H): N 121.710 121.710 122.476 -0.766 RESID 56 (H): C 175.000 175.000 173.588 1.412 RESID 56 (H): CA 52.730 52.730 54.622 -1.892 RESID 56 (H): CB 33.300 33.300 33.369 -0.069 RESID 57 (R): N 126.870 126.870 124.646 2.224 RESID 57 (R): C 174.770 174.770 174.032 0.738 RESID 57 (R): CA 55.030 55.030 54.784 0.246 RESID 57 (R): CB 35.090 35.090 33.636 1.454 RESID 58 (N): N 115.660 115.660 119.819 -4.159 RESID 58 (N): C 173.540 173.540 174.104 -0.564 RESID 58 (N): CA 52.770 52.770 53.400 -0.630 RESID 58 (N): CB 39.180 39.180 37.488 1.692 RESID 59 (A): N 120.190 120.190 121.263 -1.073 RESID 59 (A): C 173.000 173.000 174.916 -1.916 RESID 59 (A): CA 50.340 50.340 50.764 -0.424 RESID 59 (A): CB 21.880 21.880 21.242 0.638 RESID 60 (E): N 117.270 117.270 120.234 -2.964 RESID 60 (E): CA 54.510 54.510 54.427 0.083 RESID 60 (E): CB 29.670 29.670 29.121 0.549 RESID 61 (P): CA 62.060 62.060 62.576 -0.516 RESID 61 (P): CB 33.630 33.630 32.345 1.285 RESID 62 (F): N 120.680 120.680 119.499 1.181 RESID 62 (F): C 174.840 174.840 175.580 -0.740 RESID 62 (F): CA 60.780 60.780 61.715 -0.935 RESID 62 (F): CB 39.220 39.220 39.567 -0.347 RESID 63 (H): N 115.820 115.820 112.897 2.923 RESID 63 (H): C 174.540 174.540 173.890 0.650 RESID 63 (H): CA 55.990 55.990 55.494 0.496 RESID 63 (H): CB 34.330 34.330 33.764 0.566 RESID 64 (S): N 114.040 114.040 116.351 -2.311 RESID 64 (S): C 169.620 169.620 172.155 -2.535 RESID 64 (S): CA 55.980 55.980 57.631 -1.651 RESID 64 (S): CB 66.770 66.770 65.550 1.220 RESID 65 (I): N 125.090 125.090 122.816 2.274 RESID 65 (I): C 174.630 174.630 173.828 0.802 RESID 65 (I): CA 60.220 60.220 60.417 -0.197 RESID 65 (I): CB 40.590 40.590 40.643 -0.053 RESID 66 (F): N 127.730 127.730 126.578 1.152 RESID 66 (F): C 174.680 174.680 173.015 1.665 RESID 66 (F): CA 55.300 55.300 55.726 -0.426 RESID 66 (F): CB 45.030 45.030 43.373 1.657 RESID 67 (I): N 124.780 124.780 124.494 0.286 RESID 67 (I): C 174.180 174.180 173.761 0.419 RESID 67 (I): CA 59.670 59.670 59.631 0.039 RESID 67 (I): CB 40.720 40.720 41.099 -0.379 RESID 68 (N): N 124.620 124.620 124.909 -0.289 RESID 68 (N): C 174.260 174.260 174.031 0.229 RESID 68 (N): CA 51.070 51.070 51.948 -0.878 RESID 68 (N): CB 39.000 39.000 39.515 -0.515 RESID 69 (N): N 124.120 124.120 125.429 -1.309 RESID 69 (N): C 175.740 175.740 176.077 -0.337 RESID 69 (N): CA 53.200 53.200 52.908 0.292 RESID 69 (N): CB 39.520 39.520 38.758 0.762 RESID 70 (R): N 123.310 123.310 126.971 -3.661 RESID 70 (R): CA 56.960 56.960 58.974 -2.014 RESID 70 (R): CB 31.060 31.060 30.570 0.490 RESID 73 (T): C 175.310 175.310 173.614 1.696 RESID 73 (T): CA 62.320 62.320 63.585 -1.265 RESID 73 (T): CB 69.070 69.070 66.840 2.230 RESID 74 (T): N 119.010 119.010 116.548 2.462 RESID 74 (T): C 173.810 173.810 173.581 0.229 RESID 74 (T): CA 62.700 62.700 61.564 1.136 RESID 74 (T): CB 69.750 69.750 72.662 -2.912 RESID 75 (S): N 120.750 120.750 118.791 1.959 RESID 75 (S): C 172.250 172.250 173.525 -1.275 RESID 75 (S): CA 58.300 58.300 57.798 0.502 RESID 75 (S): CB 65.290 65.290 64.645 0.645 RESID 76 (F): N 122.090 122.090 127.446 -5.356 RESID 76 (F): C 172.040 172.040 172.671 -0.631 RESID 76 (F): CA 57.780 57.780 57.569 0.211 RESID 76 (F): CB 43.300 43.300 42.615 0.685 RESID 77 (V): N 124.490 124.490 126.287 -1.797 RESID 77 (V): C 174.390 174.390 173.405 0.985 RESID 77 (V): CA 59.740 59.740 59.550 0.190 RESID 77 (V): CB 35.610 35.610 35.089 0.521 RESID 78 (E): N 125.760 125.760 126.958 -1.198 RESID 78 (E): CA 52.120 52.120 52.764 -0.644 RESID 78 (E): CB 33.790 33.790 33.163 0.627 RESID 79 (P): CA 62.770 62.770 62.429 0.341 RESID 79 (P): CB 32.560 32.560 32.651 -0.090 RESID 80 (I): N 123.190 123.190 123.052 0.138 RESID 80 (I): C 174.250 174.250 176.082 -1.832 RESID 80 (I): CA 61.420 61.420 61.422 -0.002 RESID 80 (I): CB 36.640 36.640 37.945 -1.305 RESID 81 (T): N 115.840 115.840 118.345 -2.505 RESID 81 (T): C 174.140 174.140 175.780 -1.640 RESID 81 (T): CA 59.500 59.500 60.395 -0.895 RESID 81 (T): CB 71.030 71.030 70.736 0.294 RESID 82 (G): N 128.890 128.890 108.425 20.465 RESID 82 (G): C 176.630 176.630 174.846 1.784 RESID 82 (G): CA 46.420 46.420 44.951 1.469 RESID 83 (S): N 113.780 113.780 114.831 -1.051 RESID 83 (S): C 173.410 173.410 174.875 -1.465 RESID 83 (S): CA 57.840 57.840 57.844 -0.004 RESID 83 (S): CB 63.480 63.480 63.936 -0.456 RESID 84 (L): N 123.770 123.770 124.068 -0.298 RESID 84 (L): C 175.350 175.350 176.475 -1.125 RESID 84 (L): CA 56.130 56.130 55.160 0.970 RESID 84 (L): CB 42.690 42.690 42.421 0.269 RESID 85 (E): N 124.380 124.380 123.967 0.413 RESID 85 (E): C 174.280 174.280 174.811 -0.531 RESID 85 (E): CA 54.870 54.870 55.358 -0.488 RESID 85 (E): CB 33.420 33.420 32.122 1.298 RESID 86 (L): N 121.400 121.400 124.519 -3.119 RESID 86 (L): C 177.240 177.240 176.735 0.505 RESID 86 (L): CA 54.490 54.490 53.713 0.777 RESID 86 (L): CB 46.120 46.120 44.795 1.325 RESID 87 (Q): N 121.690 121.690 119.387 2.303 RESID 87 (Q): C 173.460 173.460 173.918 -0.458 RESID 87 (Q): CA 56.080 56.080 54.744 1.336 RESID 87 (Q): CB 31.770 31.770 33.049 -1.279 RESID 88 (S): N 120.000 120.000 116.955 3.045 RESID 88 (S): C 174.930 174.930 173.918 1.012 RESID 88 (S): CA 57.540 57.540 57.550 -0.010 RESID 88 (S): CB 63.750 63.750 63.314 0.436 RESID 89 (Q): N 129.170 129.170 127.438 1.732 RESID 89 (Q): CA 53.620 53.620 52.569 1.050 RESID 89 (Q): CB 29.500 29.500 29.931 -0.431 RESID 93 (L): C 173.810 173.810 174.209 -0.399 RESID 93 (L): CA 53.890 53.890 53.708 0.182 RESID 93 (L): CB 45.790 45.790 45.252 0.538 RESID 94 (L): N 125.950 125.950 127.870 -1.920 RESID 94 (L): C 175.680 175.680 174.247 1.433 RESID 94 (L): CA 54.970 54.970 53.760 1.210 RESID 94 (L): CB 44.280 44.280 46.075 -1.795 RESID 95 (Y): N 118.250 118.250 121.314 -3.064 RESID 95 (Y): C 171.830 171.830 173.379 -1.549 RESID 95 (Y): CA 57.120 57.120 55.580 1.540 RESID 95 (Y): CB 41.610 41.610 41.463 0.147 RESID 96 (R): N 114.570 114.570 119.992 -5.422 RESID 96 (R): CA 53.200 53.200 54.824 -1.624 RESID 96 (R): CB 32.980 32.980 32.831 0.149 RESID 99 (R): C 175.470 175.470 174.988 0.482 RESID 99 (R): CB 29.380 29.380 28.981 0.399 RESID 100 (S): N 110.460 110.460 111.326 -0.866 RESID 100 (S): C 173.620 173.620 173.879 -0.259 RESID 100 (S): CA 59.570 59.570 59.635 -0.065 RESID 100 (S): CB 62.640 62.640 62.483 0.157 RESID 101 (R): N 119.500 119.500 118.967 0.533 RESID 101 (R): C 174.900 174.900 174.841 0.059 RESID 101 (R): CA 55.510 55.510 55.374 0.136 RESID 101 (R): CB 30.470 30.470 32.296 -1.826 RESID 102 (I): N 124.730 124.730 121.960 2.770 RESID 102 (I): C 175.360 175.360 174.804 0.556 RESID 102 (I): CA 61.670 61.670 60.573 1.097 RESID 102 (I): CB 38.730 38.730 39.244 -0.514 RESID 103 (R): N 130.770 130.770 125.022 5.748 RESID 103 (R): C 173.480 173.480 174.283 -0.803 RESID 103 (R): CA 54.830 54.830 54.267 0.563 RESID 103 (R): CB 36.290 36.290 34.907 1.383 RESID 104 (G): N 128.260 128.260 107.494 20.766 RESID 104 (G): C 170.890 170.890 171.350 -0.460 RESID 104 (G): CA 46.440 46.440 43.914 2.526 RESID 105 (F): N 118.120 118.120 117.873 0.247 RESID 105 (F): C 173.920 173.920 174.047 -0.127 RESID 105 (F): CA 54.660 54.660 56.818 -2.158 RESID 105 (F): CB 43.220 43.220 43.922 -0.702 RESID 106 (W): N 124.290 124.290 124.771 -0.481 RESID 106 (W): CA 56.410 56.410 56.860 -0.450 RESID 106 (W): CB 31.880 31.880 32.397 -0.517 RESID 110 (S): C 175.240 175.240 175.960 -0.720 RESID 110 (S): CA 62.920 62.920 60.698 2.222 RESID 110 (S): CB 64.980 64.980 63.266 1.714 RESID 111 (E): N 122.310 122.310 119.309 3.001 RESID 111 (E): C 179.150 179.150 178.526 0.624 RESID 111 (E): CA 59.540 59.540 59.467 0.073 RESID 111 (E): CB 28.570 28.570 29.143 -0.573 RESID 112 (E): N 118.920 118.920 120.348 -1.428 RESID 112 (E): C 176.360 176.360 178.416 -2.056 RESID 112 (E): CA 58.080 58.080 59.022 -0.942 RESID 112 (E): CB 30.240 30.240 29.478 0.762 RESID 113 (C): N 117.090 117.090 117.298 -0.208 RESID 113 (C): C 176.110 176.110 176.032 0.078 RESID 113 (C): CA 61.500 61.500 62.213 -0.713 RESID 113 (C): CB 26.800 26.800 26.705 0.095 RESID 114 (D): N 118.820 118.820 121.348 -2.528 RESID 114 (D): C 178.460 178.460 178.190 0.270 RESID 114 (D): CA 57.340 57.340 57.138 0.202 RESID 114 (D): CB 41.070 41.070 40.504 0.566 RESID 115 (R): N 120.870 120.870 119.651 1.219 RESID 115 (R): C 179.440 179.440 178.681 0.759 RESID 115 (R): CA 59.650 59.650 59.317 0.333 RESID 115 (R): CB 30.700 30.700 30.012 0.688 RESID 116 (I): N 119.500 119.500 118.800 0.700 RESID 116 (I): C 177.680 177.680 177.922 -0.242 RESID 116 (I): CA 61.940 61.940 63.920 -1.980 RESID 116 (I): CB 34.720 34.720 36.569 -1.849 RESID 117 (S): N 115.890 115.890 115.921 -0.031 RESID 117 (S): C 176.720 176.720 176.837 -0.117 RESID 117 (S): CA 62.630 62.630 62.035 0.595 RESID 117 (S): CB 62.660 62.660 62.651 0.009 RESID 118 (G): N 130.780 130.780 110.660 20.120 RESID 118 (G): C 176.570 176.570 175.862 0.708 RESID 118 (G): CA 47.090 47.090 47.074 0.016 RESID 119 (L): N 124.450 124.450 122.510 1.940 RESID 119 (L): C 179.470 179.470 178.953 0.517 RESID 119 (L): CA 57.810 57.810 57.786 0.024 RESID 119 (L): CB 42.310 42.310 41.812 0.499 RESID 120 (V): N 119.140 119.140 119.355 -0.215 RESID 120 (V): C 177.380 177.380 177.944 -0.564 RESID 120 (V): CA 67.430 67.430 66.842 0.588 RESID 120 (V): CB 30.870 30.870 31.247 -0.377 RESID 121 (N): N 116.650 116.650 118.544 -1.894 RESID 121 (N): C 178.330 178.330 177.837 0.493 RESID 121 (N): CA 56.670 56.670 56.211 0.459 RESID 121 (N): CB 38.560 38.560 37.741 0.819 RESID 122 (G): N 129.450 129.450 108.683 20.767 RESID 122 (G): C 176.190 176.190 176.121 0.069 RESID 122 (G): CA 46.780 46.780 46.877 -0.097 RESID 123 (L): N 121.510 121.510 122.263 -0.753 RESID 123 (L): C 179.060 179.060 179.498 -0.438 RESID 123 (L): CA 56.390 56.390 57.353 -0.963 RESID 123 (L): CB 41.590 41.590 41.464 0.126 RESID 124 (L): N 119.080 119.080 117.510 1.570 RESID 124 (L): C 177.880 177.880 178.117 -0.237 RESID 124 (L): CA 56.280 56.280 57.336 -1.056 RESID 124 (L): CB 42.300 42.300 41.785 0.515 RESID 125 (K): N 118.600 118.600 114.471 4.129 RESID 125 (K): C 176.540 176.540 176.304 0.236 RESID 125 (K): CA 56.470 56.470 55.796 0.674 RESID 125 (K): CB 32.730 32.730 32.588 0.142 RESID 126 (S): N 116.570 116.570 116.715 -0.145 RESID 126 (S): C 173.590 173.590 172.557 1.033 RESID 126 (S): CA 58.550 58.550 57.886 0.664 RESID 126 (S): CB 63.880 63.880 65.201 -1.321 N HA C CA CB H RESID 3 (D): -3.556 ----- -0.096 1.480 -1.471 ----- RESID 4 (E): -1.461 ----- -0.753 -1.096 0.058 ----- RESID 5 (S): 1.415 ----- ----- -0.277 0.229 ----- RESID 6 (I): 2.949 ----- 0.244 0.529 0.820 ----- RESID 7 (T): 0.904 ----- -0.819 -0.771 0.157 ----- RESID 8 (R): 0.186 ----- 0.519 -0.599 -0.036 ----- RESID 9 (M): 1.253 ----- 0.391 -1.143 -0.254 ----- RESID 10 (N): 1.556 ----- -1.125 -0.377 0.054 ----- RESID 11 (L): 0.285 ----- -0.278 -0.457 -0.547 ----- RESID 12 (A): -1.149 ----- 0.456 -0.208 -0.373 ----- RESID 13 (A): -1.149 ----- -0.255 0.180 -0.719 ----- RESID 14 (I): -1.694 ----- 0.479 -0.756 -0.118 ----- RESID 15 (K): 1.141 ----- -0.813 -0.701 1.026 ----- RESID 16 (K): -2.616 ----- -0.459 0.046 0.183 ----- RESID 17 (I): -0.240 ----- -0.819 -1.438 -0.097 ----- RESID 18 (D): -1.907 ----- ----- -0.576 -1.063 ----- RESID 19 (P): ----- ----- ----- -0.538 0.307 ----- RESID 20 (Y): 2.227 ----- 0.509 2.460 0.162 ----- RESID 21 (A): -0.070 ----- -0.557 2.565 1.819 ----- RESID 22 (K): -3.449 ----- -1.101 -0.225 1.601 ----- RESID 23 (E): -5.144 ----- -0.065 0.241 0.080 ----- RESID 24 (I): 0.532 ----- -0.869 1.245 -0.877 ----- RESID 25 (V): 0.263 ----- -0.901 0.315 0.715 ----- RESID 26 (D): -0.254 ----- -0.143 -0.606 0.256 ----- RESID 27 (S): -1.629 ----- -0.505 0.469 1.430 ----- RESID 28 (S): -5.826 ----- 0.168 2.283 0.912 ----- RESID 29 (S): -2.285 ----- ----- 0.533 0.076 ----- RESID 30 (H): ----- ----- ----- 0.643 ----- ----- RESID 31 (V): 1.751 ----- 0.065 -0.409 0.030 ----- RESID 32 (A): -1.523 ----- 0.229 0.850 -0.161 ----- RESID 33 (F): 1.040 ----- 0.809 -0.621 -0.892 ----- RESID 34 (Y): 4.216 ----- -1.715 0.567 1.225 ----- RESID 35 (T): -8.668 ----- -0.565 -2.026 -0.963 ----- RESID 36 (F): 0.597 ----- -0.091 1.672 -2.471 ----- RESID 37 (N): 3.491 ----- 0.096 0.130 -1.276 ----- RESID 38 (S): -0.242 ----- ----- ----- -0.224 ----- RESID 39 (S): ----- ----- -0.205 -0.088 -0.654 ----- RESID 40 (Q): -1.050 ----- -0.793 -0.897 0.081 ----- RESID 41 (N): 1.994 ----- -0.241 -0.055 0.252 ----- RESID 42 (E): -3.676 ----- 0.224 -0.923 0.955 ----- RESID 43 (W): 2.313 ----- -1.035 0.582 0.622 ----- RESID 44 (E): -2.365 ----- -0.433 0.039 -0.940 ----- RESID 45 (K): -3.670 ----- 0.149 0.491 0.372 ----- RESID 46 (T): -2.569 ----- -0.297 1.064 1.682 ----- RESID 47 (D): -0.550 ----- -0.817 -0.032 0.138 ----- RESID 48 (V): -1.825 ----- 1.220 0.844 0.442 ----- RESID 49 (E): -1.362 ----- -1.085 0.164 0.486 ----- RESID 50 (G): -1.515 ----- -0.586 0.678 ----- ----- RESID 51 (A): 2.932 ----- -1.550 1.255 -0.468 ----- RESID 52 (F): -1.936 ----- 0.294 -0.200 2.351 ----- RESID 53 (F): -2.802 ----- 0.667 1.103 -0.072 ----- RESID 54 (I): -1.405 ----- 0.539 -1.302 -0.463 ----- RESID 55 (Y): -0.934 ----- -4.109 0.906 2.022 ----- RESID 56 (H): -0.766 ----- 1.412 -1.892 -0.069 ----- RESID 57 (R): 2.224 ----- 0.738 0.246 1.454 ----- RESID 58 (N): -4.159 ----- -0.564 -0.630 1.692 ----- RESID 59 (A): -1.073 ----- -1.916 -0.424 0.638 ----- RESID 60 (E): -2.964 ----- ----- 0.083 0.549 ----- RESID 61 (P): ----- ----- ----- -0.516 1.285 ----- RESID 62 (F): 1.181 ----- -0.740 -0.935 -0.347 ----- RESID 63 (H): 2.923 ----- 0.650 0.496 0.566 ----- RESID 64 (S): -2.311 ----- -2.535 -1.651 1.220 ----- RESID 65 (I): 2.274 ----- 0.802 -0.197 -0.053 ----- RESID 66 (F): 1.152 ----- 1.665 -0.426 1.657 ----- RESID 67 (I): 0.286 ----- 0.419 0.039 -0.379 ----- RESID 68 (N): -0.289 ----- 0.229 -0.878 -0.515 ----- RESID 69 (N): -1.309 ----- -0.337 0.292 0.762 ----- RESID 70 (R): -3.661 ----- ----- -2.014 0.490 ----- RESID 73 (T): ----- ----- 1.696 -1.265 2.230 ----- RESID 74 (T): 2.462 ----- 0.229 1.136 -2.912 ----- RESID 75 (S): 1.959 ----- -1.275 0.502 0.645 ----- RESID 76 (F): -5.356 ----- -0.631 0.211 0.685 ----- RESID 77 (V): -1.797 ----- 0.985 0.190 0.521 ----- RESID 78 (E): -1.198 ----- ----- -0.644 0.627 ----- RESID 79 (P): ----- ----- ----- 0.341 -0.090 ----- RESID 80 (I): 0.138 ----- -1.832 -0.002 -1.305 ----- RESID 81 (T): -2.505 ----- -1.640 -0.895 0.294 ----- RESID 82 (G): 20.465 ----- 1.784 1.469 ----- ----- RESID 83 (S): -1.051 ----- -1.465 -0.004 -0.456 ----- RESID 84 (L): -0.298 ----- -1.125 0.970 0.269 ----- RESID 85 (E): 0.413 ----- -0.531 -0.488 1.298 ----- RESID 86 (L): -3.119 ----- 0.505 0.777 1.325 ----- RESID 87 (Q): 2.303 ----- -0.458 1.336 -1.279 ----- RESID 88 (S): 3.045 ----- 1.012 -0.010 0.436 ----- RESID 89 (Q): 1.732 ----- ----- 1.050 -0.431 ----- RESID 93 (L): ----- ----- -0.399 0.182 0.538 ----- RESID 94 (L): -1.920 ----- 1.433 1.210 -1.795 ----- RESID 95 (Y): -3.064 ----- -1.549 1.540 0.147 ----- RESID 96 (R): -5.422 ----- ----- -1.624 0.149 ----- RESID 99 (R): ----- ----- 0.482 ----- 0.399 ----- RESID 100 (S): -0.866 ----- -0.259 -0.065 0.157 ----- RESID 101 (R): 0.533 ----- 0.059 0.136 -1.826 ----- RESID 102 (I): 2.770 ----- 0.556 1.097 -0.514 ----- RESID 103 (R): 5.748 ----- -0.803 0.563 1.383 ----- RESID 104 (G): 20.766 ----- -0.460 2.526 ----- ----- RESID 105 (F): 0.247 ----- -0.127 -2.158 -0.702 ----- RESID 106 (W): -0.481 ----- ----- -0.450 -0.517 ----- RESID 110 (S): ----- ----- -0.720 2.222 1.714 ----- RESID 111 (E): 3.001 ----- 0.624 0.073 -0.573 ----- RESID 112 (E): -1.428 ----- -2.056 -0.942 0.762 ----- RESID 113 (C): -0.208 ----- 0.078 -0.713 0.095 ----- RESID 114 (D): -2.528 ----- 0.270 0.202 0.566 ----- RESID 115 (R): 1.219 ----- 0.759 0.333 0.688 ----- RESID 116 (I): 0.700 ----- -0.242 -1.980 -1.849 ----- RESID 117 (S): -0.031 ----- -0.117 0.595 0.009 ----- RESID 118 (G): 20.120 ----- 0.708 0.016 ----- ----- RESID 119 (L): 1.940 ----- 0.517 0.024 0.499 ----- RESID 120 (V): -0.215 ----- -0.564 0.588 -0.377 ----- RESID 121 (N): -1.894 ----- 0.493 0.459 0.819 ----- RESID 122 (G): 20.767 ----- 0.069 -0.097 ----- ----- RESID 123 (L): -0.753 ----- -0.438 -0.963 0.126 ----- RESID 124 (L): 1.570 ----- -0.237 -1.056 0.515 ----- RESID 125 (K): 4.129 ----- 0.236 0.674 0.142 ----- RESID 126 (S): -0.145 ----- 1.033 0.664 -1.321 ----- DATA CS_STAT_INFO N RMS: 4.650 ppm Count: 106 Average Difference: -0.347 +/- 4.659 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 101 Average Difference: 0.185 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 113 Average Difference: -0.069 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 109 Average Difference: -0.144 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 125.593 -1.633 RESID 2 (A): C 177.620 177.620 175.739 1.881 RESID 2 (A): CA 52.910 52.910 51.856 1.054 RESID 2 (A): CB 19.050 19.050 21.096 -2.046 RESID 3 (D): N 119.570 119.570 125.919 -6.349 RESID 3 (D): C 177.150 177.150 176.568 0.582 RESID 3 (D): CA 54.800 54.800 54.116 0.684 RESID 3 (D): CB 41.610 41.610 39.961 1.649 RESID 4 (E): N 123.110 123.110 123.390 -0.280 RESID 4 (E): C 177.710 177.710 177.766 -0.056 RESID 4 (E): CA 58.390 58.390 59.070 -0.680 RESID 4 (E): CB 29.800 29.800 29.984 -0.184 RESID 5 (S): N 116.020 116.020 115.643 0.377 RESID 5 (S): CA 60.870 60.870 61.701 -0.831 RESID 5 (S): CB 62.940 62.940 62.643 0.297 RESID 6 (I): N 123.790 123.790 120.846 2.944 RESID 6 (I): C 178.180 178.180 178.066 0.114 RESID 6 (I): CA 63.670 63.670 64.115 -0.445 RESID 6 (I): CB 37.660 37.660 36.577 1.083 RESID 7 (T): N 117.450 117.450 116.182 1.268 RESID 7 (T): C 176.030 176.030 176.776 -0.746 RESID 7 (T): CA 66.370 66.370 67.009 -0.639 RESID 7 (T): CB 68.640 68.640 68.297 0.343 RESID 8 (R): N 120.770 120.770 122.080 -1.310 RESID 8 (R): C 179.040 179.040 178.688 0.352 RESID 8 (R): CA 59.390 59.390 59.560 -0.170 RESID 8 (R): CB 29.990 29.990 30.073 -0.083 RESID 9 (M): N 119.840 119.840 118.253 1.587 RESID 9 (M): C 178.760 178.760 178.459 0.301 RESID 9 (M): CA 58.240 58.240 59.446 -1.206 RESID 9 (M): CB 31.970 31.970 32.270 -0.300 RESID 10 (N): N 120.190 120.190 118.613 1.577 RESID 10 (N): C 176.660 176.660 177.788 -1.128 RESID 10 (N): CA 55.640 55.640 56.014 -0.374 RESID 10 (N): CB 38.310 38.310 38.237 0.073 RESID 11 (L): N 121.490 121.490 121.203 0.287 RESID 11 (L): C 177.690 177.690 177.952 -0.262 RESID 11 (L): CA 57.390 57.390 57.816 -0.426 RESID 11 (L): CB 40.980 40.980 41.522 -0.542 RESID 12 (A): N 120.380 120.380 121.605 -1.225 RESID 12 (A): C 179.910 179.910 179.467 0.443 RESID 12 (A): CA 54.890 54.890 55.105 -0.215 RESID 12 (A): CB 17.560 17.560 17.938 -0.378 RESID 13 (A): N 119.960 119.960 121.056 -1.096 RESID 13 (A): C 179.740 179.740 179.990 -0.250 RESID 13 (A): CA 54.830 54.830 54.632 0.198 RESID 13 (A): CB 17.520 17.520 18.251 -0.731 RESID 14 (I): N 118.040 118.040 119.863 -1.823 RESID 14 (I): C 178.220 178.220 177.753 0.467 RESID 14 (I): CA 64.360 64.360 65.128 -0.768 RESID 14 (I): CB 37.140 37.140 37.321 -0.181 RESID 15 (K): N 118.740 118.740 117.286 1.454 RESID 15 (K): C 177.440 177.440 178.282 -0.842 RESID 15 (K): CA 57.820 57.820 58.492 -0.672 RESID 15 (K): CB 32.890 32.890 31.827 1.063 RESID 16 (K): N 115.750 115.750 118.901 -3.151 RESID 16 (K): C 177.060 177.060 177.474 -0.414 RESID 16 (K): CA 58.560 58.560 58.741 -0.181 RESID 16 (K): CB 32.590 32.590 32.595 -0.005 RESID 17 (I): N 115.830 115.830 115.597 0.233 RESID 17 (I): C 175.500 175.500 175.894 -0.394 RESID 17 (I): CA 60.440 60.440 61.321 -0.881 RESID 17 (I): CB 38.960 38.960 39.469 -0.509 RESID 18 (D): N 119.320 119.320 120.856 -1.536 RESID 18 (D): CA 49.740 49.740 50.369 -0.629 RESID 18 (D): CB 40.710 40.710 40.969 -0.259 RESID 19 (P): CA 63.600 63.600 64.173 -0.573 RESID 19 (P): CB 32.010 32.010 31.716 0.294 RESID 20 (Y): N 115.540 115.540 114.233 1.307 RESID 20 (Y): C 175.350 175.350 174.439 0.911 RESID 20 (Y): CA 57.810 57.810 54.573 3.237 RESID 20 (Y): CB 37.140 37.140 36.504 0.636 RESID 21 (A): N 122.720 122.720 123.584 -0.864 RESID 21 (A): C 175.410 175.410 176.529 -1.119 RESID 21 (A): CA 54.330 54.330 50.985 3.345 RESID 21 (A): CB 20.690 20.690 19.241 1.449 RESID 22 (K): N 121.370 121.370 124.082 -2.712 RESID 22 (K): C 175.400 175.400 176.836 -1.436 RESID 22 (K): CA 56.820 56.820 56.874 -0.055 RESID 22 (K): CB 35.860 35.860 33.793 2.067 RESID 23 (E): N 113.820 113.820 117.064 -3.244 RESID 23 (E): C 174.470 174.470 174.378 0.092 RESID 23 (E): CA 55.330 55.330 54.968 0.362 RESID 23 (E): CB 33.040 33.040 32.883 0.157 RESID 24 (I): N 125.650 125.650 121.532 4.118 RESID 24 (I): C 175.360 175.360 176.410 -1.050 RESID 24 (I): CA 62.770 62.770 61.556 1.214 RESID 24 (I): CB 38.610 38.610 39.305 -0.695 RESID 25 (V): N 127.290 127.290 126.942 0.348 RESID 25 (V): C 175.240 175.240 175.544 -0.304 RESID 25 (V): CA 63.620 63.620 64.457 -0.837 RESID 25 (V): CB 33.340 33.340 32.942 0.398 RESID 26 (D): N 117.410 117.410 117.058 0.352 RESID 26 (D): C 174.000 174.000 174.042 -0.042 RESID 26 (D): CA 53.030 53.030 53.289 -0.259 RESID 26 (D): CB 44.710 44.710 43.924 0.786 RESID 27 (S): N 115.600 115.600 117.133 -1.533 RESID 27 (S): C 172.420 172.420 172.973 -0.553 RESID 27 (S): CA 57.200 57.200 57.015 0.185 RESID 27 (S): CB 67.230 67.230 65.745 1.486 RESID 28 (S): N 113.820 113.820 119.948 -6.128 RESID 28 (S): C 176.140 176.140 175.322 0.818 RESID 28 (S): CA 57.840 57.840 55.957 1.883 RESID 28 (S): CB 65.830 65.830 64.805 1.025 RESID 29 (S): N 121.670 121.670 124.734 -3.064 RESID 29 (S): CA 61.900 61.900 61.454 0.446 RESID 29 (S): CB 63.720 63.720 63.603 0.117 RESID 30 (H): CA 56.630 56.630 55.888 0.742 RESID 31 (V): N 127.450 127.450 125.878 1.572 RESID 31 (V): C 173.480 173.480 173.396 0.084 RESID 31 (V): CA 60.330 60.330 60.771 -0.441 RESID 31 (V): CB 36.540 36.540 36.424 0.116 RESID 32 (A): N 125.580 125.580 127.334 -1.754 RESID 32 (A): C 175.260 175.260 175.033 0.227 RESID 32 (A): CA 50.810 50.810 49.907 0.903 RESID 32 (A): CB 23.020 23.020 23.135 -0.115 RESID 33 (F): N 123.530 123.530 122.487 1.043 RESID 33 (F): C 174.210 174.210 173.389 0.821 RESID 33 (F): CA 56.050 56.050 56.785 -0.735 RESID 33 (F): CB 41.020 41.020 41.924 -0.904 RESID 34 (Y): N 130.040 130.040 126.101 3.939 RESID 34 (Y): C 173.300 173.300 175.015 -1.715 RESID 34 (Y): CA 57.500 57.500 56.964 0.536 RESID 34 (Y): CB 44.150 44.150 42.913 1.237 RESID 35 (T): N 109.080 109.080 118.266 -9.186 RESID 35 (T): C 172.150 172.150 172.672 -0.522 RESID 35 (T): CA 59.670 59.670 61.447 -1.777 RESID 35 (T): CB 70.820 70.820 71.638 -0.818 RESID 36 (F): N 126.090 126.090 125.490 0.600 RESID 36 (F): C 173.570 173.570 173.801 -0.231 RESID 36 (F): CA 57.910 57.910 56.434 1.476 RESID 36 (F): CB 38.770 38.770 41.225 -2.455 RESID 37 (N): N 128.500 128.500 124.891 3.609 RESID 37 (N): C 175.280 175.280 175.345 -0.065 RESID 37 (N): CA 51.530 51.530 51.277 0.253 RESID 37 (N): CB 37.730 37.730 39.410 -1.680 RESID 38 (S): N 121.880 121.880 121.392 0.488 RESID 38 (S): CB 63.050 63.050 63.213 -0.163 RESID 39 (S): C 175.410 175.410 176.281 -0.871 RESID 39 (S): CA 61.020 61.020 60.607 0.413 RESID 39 (S): CB 62.700 62.700 63.322 -0.622 RESID 40 (Q): N 117.370 117.370 119.387 -2.017 RESID 40 (Q): C 174.910 174.910 175.993 -1.083 RESID 40 (Q): CA 54.800 54.800 55.549 -0.749 RESID 40 (Q): CB 29.810 29.810 29.637 0.173 RESID 41 (N): N 118.400 118.400 116.235 2.165 RESID 41 (N): C 173.240 173.240 173.524 -0.284 RESID 41 (N): CA 54.200 54.200 54.269 -0.069 RESID 41 (N): CB 37.640 37.640 37.780 -0.140 RESID 42 (E): N 112.910 112.910 116.753 -3.843 RESID 42 (E): C 174.620 174.620 174.393 0.227 RESID 42 (E): CA 54.110 54.110 54.985 -0.875 RESID 42 (E): CB 34.450 34.450 33.443 1.007 RESID 43 (W): N 123.140 123.140 120.540 2.600 RESID 43 (W): C 175.850 175.850 176.904 -1.054 RESID 43 (W): CA 57.640 57.640 57.409 0.231 RESID 43 (W): CB 31.610 31.610 30.869 0.741 RESID 44 (E): N 120.660 120.660 122.925 -2.265 RESID 44 (E): C 175.030 175.030 175.388 -0.358 RESID 44 (E): CA 55.120 55.120 54.461 0.659 RESID 44 (E): CB 32.110 32.110 32.603 -0.493 RESID 45 (K): N 123.100 123.100 126.199 -3.099 RESID 45 (K): C 176.810 176.810 176.774 0.036 RESID 45 (K): CA 56.960 56.960 56.586 0.374 RESID 45 (K): CB 33.340 33.340 32.996 0.344 RESID 46 (T): N 114.570 114.570 118.620 -4.050 RESID 46 (T): C 174.130 174.130 174.774 -0.644 RESID 46 (T): CA 61.720 61.720 60.787 0.933 RESID 46 (T): CB 71.720 71.720 69.954 1.766 RESID 47 (D): N 118.590 118.590 119.054 -0.464 RESID 47 (D): C 174.390 174.390 175.578 -1.188 RESID 47 (D): CA 53.910 53.910 54.419 -0.509 RESID 47 (D): CB 39.870 39.870 40.333 -0.463 RESID 48 (V): N 118.730 118.730 121.332 -2.602 RESID 48 (V): C 174.840 174.840 173.766 1.074 RESID 48 (V): CA 62.360 62.360 61.645 0.715 RESID 48 (V): CB 32.390 32.390 32.415 -0.025 RESID 49 (E): N 127.180 127.180 128.559 -1.379 RESID 49 (E): C 174.140 174.140 175.068 -0.928 RESID 49 (E): CA 55.230 55.230 55.076 0.154 RESID 49 (E): CB 32.870 32.870 32.230 0.640 RESID 50 (G): N 110.640 110.640 112.133 -1.493 RESID 50 (G): C 171.360 171.360 171.965 -0.605 RESID 50 (G): CA 45.720 45.720 45.042 0.678 RESID 51 (A): N 124.800 124.800 121.864 2.936 RESID 51 (A): C 174.220 174.220 175.795 -1.575 RESID 51 (A): CA 52.670 52.670 51.421 1.249 RESID 51 (A): CB 20.270 20.270 20.724 -0.454 RESID 52 (F): N 123.680 123.680 125.478 -1.798 RESID 52 (F): C 173.650 173.650 173.386 0.264 RESID 52 (F): CA 55.920 55.920 56.270 -0.350 RESID 52 (F): CB 43.700 43.700 41.353 2.347 RESID 53 (F): N 123.690 123.690 126.401 -2.711 RESID 53 (F): C 174.760 174.760 174.115 0.645 RESID 53 (F): CA 56.520 56.520 55.510 1.010 RESID 53 (F): CB 43.420 43.420 43.598 -0.178 RESID 54 (I): N 119.970 119.970 121.380 -1.410 RESID 54 (I): C 175.240 175.240 174.731 0.509 RESID 54 (I): CA 59.490 59.490 60.841 -1.351 RESID 54 (I): CB 38.890 38.890 39.436 -0.546 RESID 55 (Y): N 125.670 125.670 126.691 -1.021 RESID 55 (Y): C 170.980 170.980 174.946 -3.966 RESID 55 (Y): CA 55.320 55.320 54.516 0.804 RESID 55 (Y): CB 41.980 41.980 39.889 2.091 RESID 56 (H): N 121.710 121.710 122.638 -0.928 RESID 56 (H): C 175.000 175.000 173.403 1.597 RESID 56 (H): CA 52.730 52.730 54.566 -1.835 RESID 56 (H): CB 33.300 33.300 33.522 -0.222 RESID 57 (R): N 126.870 126.870 122.952 3.918 RESID 57 (R): C 174.770 174.770 174.384 0.386 RESID 57 (R): CA 55.030 55.030 54.522 0.508 RESID 57 (R): CB 35.090 35.090 33.587 1.504 RESID 58 (N): N 115.660 115.660 121.252 -5.592 RESID 58 (N): C 173.540 173.540 173.926 -0.386 RESID 58 (N): CA 52.770 52.770 53.362 -0.592 RESID 58 (N): CB 39.180 39.180 37.815 1.365 RESID 59 (A): N 120.190 120.190 121.142 -0.952 RESID 59 (A): C 173.000 173.000 174.802 -1.802 RESID 59 (A): CA 50.340 50.340 50.734 -0.394 RESID 59 (A): CB 21.880 21.880 21.171 0.709 RESID 60 (E): N 117.270 117.270 120.067 -2.797 RESID 60 (E): CA 54.510 54.510 54.733 -0.223 RESID 60 (E): CB 29.670 29.670 28.895 0.775 RESID 61 (P): CA 62.060 62.060 62.706 -0.646 RESID 61 (P): CB 33.630 33.630 31.983 1.647 RESID 62 (F): N 120.680 120.680 119.405 1.275 RESID 62 (F): C 174.840 174.840 175.629 -0.789 RESID 62 (F): CA 60.780 60.780 61.590 -0.810 RESID 62 (F): CB 39.220 39.220 39.905 -0.685 RESID 63 (H): N 115.820 115.820 112.880 2.940 RESID 63 (H): C 174.540 174.540 173.919 0.621 RESID 63 (H): CA 55.990 55.990 55.546 0.444 RESID 63 (H): CB 34.330 34.330 33.659 0.671 RESID 64 (S): N 114.040 114.040 116.479 -2.439 RESID 64 (S): C 169.620 169.620 172.169 -2.549 RESID 64 (S): CA 55.980 55.980 57.700 -1.720 RESID 64 (S): CB 66.770 66.770 65.643 1.127 RESID 65 (I): N 125.090 125.090 122.871 2.219 RESID 65 (I): C 174.630 174.630 173.837 0.793 RESID 65 (I): CA 60.220 60.220 60.530 -0.310 RESID 65 (I): CB 40.590 40.590 40.508 0.082 RESID 66 (F): N 127.730 127.730 126.748 0.982 RESID 66 (F): C 174.680 174.680 172.984 1.696 RESID 66 (F): CA 55.300 55.300 55.662 -0.362 RESID 66 (F): CB 45.030 45.030 43.201 1.829 RESID 67 (I): N 124.780 124.780 124.286 0.494 RESID 67 (I): C 174.180 174.180 173.694 0.486 RESID 67 (I): CA 59.670 59.670 59.593 0.077 RESID 67 (I): CB 40.720 40.720 41.447 -0.727 RESID 68 (N): N 124.620 124.620 124.513 0.107 RESID 68 (N): C 174.260 174.260 173.957 0.303 RESID 68 (N): CA 51.070 51.070 51.797 -0.727 RESID 68 (N): CB 39.000 39.000 39.699 -0.699 RESID 69 (N): N 124.120 124.120 125.401 -1.281 RESID 69 (N): C 175.740 175.740 175.722 0.018 RESID 69 (N): CA 53.200 53.200 53.001 0.199 RESID 69 (N): CB 39.520 39.520 39.014 0.506 RESID 70 (R): N 123.310 123.310 128.002 -4.692 RESID 70 (R): CA 56.960 56.960 58.715 -1.755 RESID 70 (R): CB 31.060 31.060 30.607 0.453 RESID 73 (T): C 175.310 175.310 173.956 1.354 RESID 73 (T): CA 62.320 62.320 63.583 -1.263 RESID 73 (T): CB 69.070 69.070 67.011 2.059 RESID 74 (T): N 119.010 119.010 116.140 2.870 RESID 74 (T): C 173.810 173.810 173.099 0.711 RESID 74 (T): CA 62.700 62.700 60.917 1.783 RESID 74 (T): CB 69.750 69.750 72.245 -2.495 RESID 75 (S): N 120.750 120.750 117.638 3.112 RESID 75 (S): C 172.250 172.250 173.266 -1.016 RESID 75 (S): CA 58.300 58.300 57.329 0.971 RESID 75 (S): CB 65.290 65.290 65.064 0.226 RESID 76 (F): N 122.090 122.090 125.693 -3.603 RESID 76 (F): C 172.040 172.040 172.635 -0.595 RESID 76 (F): CA 57.780 57.780 57.792 -0.012 RESID 76 (F): CB 43.300 43.300 42.669 0.631 RESID 77 (V): N 124.490 124.490 126.464 -1.974 RESID 77 (V): C 174.390 174.390 173.379 1.011 RESID 77 (V): CA 59.740 59.740 59.516 0.224 RESID 77 (V): CB 35.610 35.610 35.038 0.572 RESID 78 (E): N 125.760 125.760 127.189 -1.429 RESID 78 (E): CA 52.120 52.120 52.656 -0.536 RESID 78 (E): CB 33.790 33.790 33.160 0.630 RESID 79 (P): CA 62.770 62.770 62.524 0.246 RESID 79 (P): CB 32.560 32.560 32.661 -0.101 RESID 80 (I): N 123.190 123.190 123.212 -0.022 RESID 80 (I): C 174.250 174.250 175.886 -1.636 RESID 80 (I): CA 61.420 61.420 61.808 -0.388 RESID 80 (I): CB 36.640 36.640 38.565 -1.925 RESID 81 (T): N 115.840 115.840 118.354 -2.514 RESID 81 (T): C 174.140 174.140 175.106 -0.966 RESID 81 (T): CA 59.500 59.500 60.569 -1.069 RESID 81 (T): CB 71.030 71.030 71.779 -0.749 RESID 82 (G): N 128.890 128.890 109.730 19.160 RESID 82 (G): C 176.630 176.630 174.749 1.881 RESID 82 (G): CA 46.420 46.420 44.937 1.484 RESID 83 (S): N 113.780 113.780 116.158 -2.378 RESID 83 (S): C 173.410 173.410 175.162 -1.752 RESID 83 (S): CA 57.840 57.840 58.568 -0.728 RESID 83 (S): CB 63.480 63.480 64.007 -0.527 RESID 84 (L): N 123.770 123.770 124.684 -0.914 RESID 84 (L): C 175.350 175.350 176.254 -0.904 RESID 84 (L): CA 56.130 56.130 55.189 0.941 RESID 84 (L): CB 42.690 42.690 42.616 0.074 RESID 85 (E): N 124.380 124.380 123.100 1.280 RESID 85 (E): C 174.280 174.280 174.657 -0.377 RESID 85 (E): CA 54.870 54.870 55.149 -0.279 RESID 85 (E): CB 33.420 33.420 32.279 1.141 RESID 86 (L): N 121.400 121.400 124.531 -3.131 RESID 86 (L): C 177.240 177.240 176.913 0.327 RESID 86 (L): CA 54.490 54.490 53.783 0.707 RESID 86 (L): CB 46.120 46.120 44.486 1.634 RESID 87 (Q): N 121.690 121.690 119.386 2.304 RESID 87 (Q): C 173.460 173.460 173.998 -0.538 RESID 87 (Q): CA 56.080 56.080 54.806 1.274 RESID 87 (Q): CB 31.770 31.770 33.364 -1.594 RESID 88 (S): N 120.000 120.000 117.846 2.154 RESID 88 (S): C 174.930 174.930 173.593 1.337 RESID 88 (S): CA 57.540 57.540 57.940 -0.400 RESID 88 (S): CB 63.750 63.750 63.087 0.663 RESID 89 (Q): N 129.170 129.170 127.267 1.903 RESID 89 (Q): CA 53.620 53.620 52.570 1.050 RESID 89 (Q): CB 29.500 29.500 29.704 -0.204 RESID 93 (L): C 173.810 173.810 174.447 -0.637 RESID 93 (L): CA 53.890 53.890 53.887 0.003 RESID 93 (L): CB 45.790 45.790 45.394 0.396 RESID 94 (L): N 125.950 125.950 128.000 -2.050 RESID 94 (L): C 175.680 175.680 174.356 1.324 RESID 94 (L): CA 54.970 54.970 53.957 1.013 RESID 94 (L): CB 44.280 44.280 46.284 -2.004 RESID 95 (Y): N 118.250 118.250 121.087 -2.837 RESID 95 (Y): C 171.830 171.830 173.343 -1.513 RESID 95 (Y): CA 57.120 57.120 55.476 1.644 RESID 95 (Y): CB 41.610 41.610 41.177 0.433 RESID 96 (R): N 114.570 114.570 120.052 -5.482 RESID 96 (R): CA 53.200 53.200 54.650 -1.450 RESID 96 (R): CB 32.980 32.980 33.319 -0.339 RESID 99 (R): C 175.470 175.470 175.356 0.114 RESID 99 (R): CB 29.380 29.380 29.231 0.149 RESID 100 (S): N 110.460 110.460 110.234 0.226 RESID 100 (S): C 173.620 173.620 173.720 -0.100 RESID 100 (S): CA 59.570 59.570 59.860 -0.290 RESID 100 (S): CB 62.640 62.640 62.143 0.497 RESID 101 (R): N 119.500 119.500 119.129 0.371 RESID 101 (R): C 174.900 174.900 174.559 0.341 RESID 101 (R): CA 55.510 55.510 55.319 0.191 RESID 101 (R): CB 30.470 30.470 32.442 -1.972 RESID 102 (I): N 124.730 124.730 122.548 2.182 RESID 102 (I): C 175.360 175.360 174.841 0.519 RESID 102 (I): CA 61.670 61.670 60.576 1.094 RESID 102 (I): CB 38.730 38.730 39.425 -0.695 RESID 103 (R): N 130.770 130.770 124.926 5.844 RESID 103 (R): C 173.480 173.480 174.406 -0.926 RESID 103 (R): CA 54.830 54.830 54.272 0.558 RESID 103 (R): CB 36.290 36.290 34.740 1.550 RESID 104 (G): N 128.260 128.260 107.948 20.312 RESID 104 (G): C 170.890 170.890 171.498 -0.608 RESID 104 (G): CA 46.440 46.440 44.109 2.330 RESID 105 (F): N 118.120 118.120 117.852 0.268 RESID 105 (F): C 173.920 173.920 173.658 0.262 RESID 105 (F): CA 54.660 54.660 56.694 -2.034 RESID 105 (F): CB 43.220 43.220 43.958 -0.738 RESID 106 (W): N 124.290 124.290 124.040 0.250 RESID 106 (W): CA 56.410 56.410 56.701 -0.291 RESID 106 (W): CB 31.880 31.880 32.281 -0.401 RESID 110 (S): C 175.240 175.240 176.045 -0.805 RESID 110 (S): CA 62.920 62.920 60.970 1.950 RESID 110 (S): CB 64.980 64.980 63.334 1.646 RESID 111 (E): N 122.310 122.310 120.535 1.775 RESID 111 (E): C 179.150 179.150 178.530 0.620 RESID 111 (E): CA 59.540 59.540 59.138 0.402 RESID 111 (E): CB 28.570 28.570 29.149 -0.580 RESID 112 (E): N 118.920 118.920 120.266 -1.346 RESID 112 (E): C 176.360 176.360 178.431 -2.071 RESID 112 (E): CA 58.080 58.080 59.064 -0.984 RESID 112 (E): CB 30.240 30.240 29.496 0.744 RESID 113 (C): N 117.090 117.090 117.257 -0.167 RESID 113 (C): C 176.110 176.110 176.035 0.075 RESID 113 (C): CA 61.500 61.500 62.983 -1.483 RESID 113 (C): CB 26.800 26.800 26.911 -0.111 RESID 114 (D): N 118.820 118.820 120.542 -1.722 RESID 114 (D): C 178.460 178.460 178.216 0.244 RESID 114 (D): CA 57.340 57.340 56.898 0.442 RESID 114 (D): CB 41.070 41.070 40.612 0.458 RESID 115 (R): N 120.870 120.870 119.008 1.862 RESID 115 (R): C 179.440 179.440 178.788 0.652 RESID 115 (R): CA 59.650 59.650 59.491 0.159 RESID 115 (R): CB 30.700 30.700 30.110 0.590 RESID 116 (I): N 119.500 119.500 119.294 0.206 RESID 116 (I): C 177.680 177.680 177.975 -0.295 RESID 116 (I): CA 61.940 61.940 63.514 -1.574 RESID 116 (I): CB 34.720 34.720 36.680 -1.960 RESID 117 (S): N 115.890 115.890 115.672 0.218 RESID 117 (S): C 176.720 176.720 176.982 -0.262 RESID 117 (S): CA 62.630 62.630 61.648 0.982 RESID 117 (S): CB 62.660 62.660 62.674 -0.014 RESID 118 (G): N 130.780 130.780 110.387 20.393 RESID 118 (G): C 176.570 176.570 175.833 0.737 RESID 118 (G): CA 47.090 47.090 46.971 0.119 RESID 119 (L): N 124.450 124.450 122.503 1.947 RESID 119 (L): C 179.470 179.470 179.007 0.463 RESID 119 (L): CA 57.810 57.810 57.834 -0.024 RESID 119 (L): CB 42.310 42.310 41.793 0.517 RESID 120 (V): N 119.140 119.140 118.840 0.300 RESID 120 (V): C 177.380 177.380 178.071 -0.691 RESID 120 (V): CA 67.430 67.430 66.752 0.678 RESID 120 (V): CB 30.870 30.870 30.918 -0.048 RESID 121 (N): N 116.650 116.650 118.669 -2.019 RESID 121 (N): C 178.330 178.330 177.658 0.672 RESID 121 (N): CA 56.670 56.670 56.989 -0.320 RESID 121 (N): CB 38.560 38.560 37.975 0.585 RESID 122 (G): N 129.450 129.450 108.662 20.788 RESID 122 (G): C 176.190 176.190 175.844 0.346 RESID 122 (G): CA 46.780 46.780 46.889 -0.109 RESID 123 (L): N 121.510 121.510 121.840 -0.330 RESID 123 (L): C 179.060 179.060 178.245 0.815 RESID 123 (L): CA 56.390 56.390 57.127 -0.737 RESID 123 (L): CB 41.590 41.590 41.782 -0.192 RESID 124 (L): N 119.080 119.080 116.134 2.946 RESID 124 (L): C 177.880 177.880 179.262 -1.382 RESID 124 (L): CA 56.280 56.280 57.268 -0.988 RESID 124 (L): CB 42.300 42.300 41.962 0.338 RESID 125 (K): N 118.600 118.600 116.872 1.728 RESID 125 (K): C 176.540 176.540 177.305 -0.765 RESID 125 (K): CA 56.470 56.470 57.709 -1.239 RESID 125 (K): CB 32.730 32.730 32.605 0.125 RESID 126 (S): N 116.570 116.570 117.478 -0.908 RESID 126 (S): C 173.590 173.590 173.828 -0.238 RESID 126 (S): CA 58.550 58.550 57.968 0.583 RESID 126 (S): CB 63.880 63.880 64.893 -1.013 N HA C CA CB H RESID 3 (D): -6.349 ----- 0.582 0.684 1.649 ----- RESID 4 (E): -0.280 ----- -0.056 -0.680 -0.184 ----- RESID 5 (S): 0.377 ----- ----- -0.831 0.297 ----- RESID 6 (I): 2.944 ----- 0.114 -0.445 1.083 ----- RESID 7 (T): 1.268 ----- -0.746 -0.639 0.343 ----- RESID 8 (R): -1.310 ----- 0.352 -0.170 -0.083 ----- RESID 9 (M): 1.587 ----- 0.301 -1.206 -0.300 ----- RESID 10 (N): 1.577 ----- -1.128 -0.374 0.073 ----- RESID 11 (L): 0.287 ----- -0.262 -0.426 -0.542 ----- RESID 12 (A): -1.225 ----- 0.443 -0.215 -0.378 ----- RESID 13 (A): -1.096 ----- -0.250 0.198 -0.731 ----- RESID 14 (I): -1.823 ----- 0.467 -0.768 -0.181 ----- RESID 15 (K): 1.454 ----- -0.842 -0.672 1.063 ----- RESID 16 (K): -3.151 ----- -0.414 -0.181 -0.005 ----- RESID 17 (I): 0.233 ----- -0.394 -0.881 -0.509 ----- RESID 18 (D): -1.536 ----- ----- -0.629 -0.259 ----- RESID 19 (P): ----- ----- ----- -0.573 0.294 ----- RESID 20 (Y): 1.307 ----- 0.911 3.237 0.636 ----- RESID 21 (A): -0.864 ----- -1.119 3.345 1.449 ----- RESID 22 (K): -2.712 ----- -1.436 -0.055 2.067 ----- RESID 23 (E): -3.244 ----- 0.092 0.362 0.157 ----- RESID 24 (I): 4.118 ----- -1.050 1.214 -0.695 ----- RESID 25 (V): 0.348 ----- -0.304 -0.837 0.398 ----- RESID 26 (D): 0.352 ----- -0.042 -0.259 0.786 ----- RESID 27 (S): -1.533 ----- -0.553 0.185 1.486 ----- RESID 28 (S): -6.128 ----- 0.818 1.883 1.025 ----- RESID 29 (S): -3.064 ----- ----- 0.446 0.117 ----- RESID 30 (H): ----- ----- ----- 0.742 ----- ----- RESID 31 (V): 1.572 ----- 0.084 -0.441 0.116 ----- RESID 32 (A): -1.754 ----- 0.227 0.903 -0.115 ----- RESID 33 (F): 1.043 ----- 0.821 -0.735 -0.904 ----- RESID 34 (Y): 3.939 ----- -1.715 0.536 1.237 ----- RESID 35 (T): -9.186 ----- -0.522 -1.777 -0.818 ----- RESID 36 (F): 0.600 ----- -0.231 1.476 -2.455 ----- RESID 37 (N): 3.609 ----- -0.065 0.253 -1.680 ----- RESID 38 (S): 0.488 ----- ----- ----- -0.163 ----- RESID 39 (S): ----- ----- -0.871 0.413 -0.622 ----- RESID 40 (Q): -2.017 ----- -1.083 -0.749 0.173 ----- RESID 41 (N): 2.165 ----- -0.284 -0.069 -0.140 ----- RESID 42 (E): -3.843 ----- 0.227 -0.875 1.007 ----- RESID 43 (W): 2.600 ----- -1.054 0.231 0.741 ----- RESID 44 (E): -2.265 ----- -0.358 0.659 -0.493 ----- RESID 45 (K): -3.099 ----- 0.036 0.374 0.344 ----- RESID 46 (T): -4.050 ----- -0.644 0.933 1.766 ----- RESID 47 (D): -0.464 ----- -1.188 -0.509 -0.463 ----- RESID 48 (V): -2.602 ----- 1.074 0.715 -0.025 ----- RESID 49 (E): -1.379 ----- -0.928 0.154 0.640 ----- RESID 50 (G): -1.493 ----- -0.605 0.678 ----- ----- RESID 51 (A): 2.936 ----- -1.575 1.249 -0.454 ----- RESID 52 (F): -1.798 ----- 0.264 -0.350 2.347 ----- RESID 53 (F): -2.711 ----- 0.645 1.010 -0.178 ----- RESID 54 (I): -1.410 ----- 0.509 -1.351 -0.546 ----- RESID 55 (Y): -1.021 ----- -3.966 0.804 2.091 ----- RESID 56 (H): -0.928 ----- 1.597 -1.835 -0.222 ----- RESID 57 (R): 3.918 ----- 0.386 0.508 1.504 ----- RESID 58 (N): -5.592 ----- -0.386 -0.592 1.365 ----- RESID 59 (A): -0.952 ----- -1.802 -0.394 0.709 ----- RESID 60 (E): -2.797 ----- ----- -0.223 0.775 ----- RESID 61 (P): ----- ----- ----- -0.646 1.647 ----- RESID 62 (F): 1.275 ----- -0.789 -0.810 -0.685 ----- RESID 63 (H): 2.940 ----- 0.621 0.444 0.671 ----- RESID 64 (S): -2.439 ----- -2.549 -1.720 1.127 ----- RESID 65 (I): 2.219 ----- 0.793 -0.310 0.082 ----- RESID 66 (F): 0.982 ----- 1.696 -0.362 1.829 ----- RESID 67 (I): 0.494 ----- 0.486 0.077 -0.727 ----- RESID 68 (N): 0.107 ----- 0.303 -0.727 -0.699 ----- RESID 69 (N): -1.281 ----- 0.018 0.199 0.506 ----- RESID 70 (R): -4.692 ----- ----- -1.755 0.453 ----- RESID 73 (T): ----- ----- 1.354 -1.263 2.059 ----- RESID 74 (T): 2.870 ----- 0.711 1.783 -2.495 ----- RESID 75 (S): 3.112 ----- -1.016 0.971 0.226 ----- RESID 76 (F): -3.603 ----- -0.595 -0.012 0.631 ----- RESID 77 (V): -1.974 ----- 1.011 0.224 0.572 ----- RESID 78 (E): -1.429 ----- ----- -0.536 0.630 ----- RESID 79 (P): ----- ----- ----- 0.246 -0.101 ----- RESID 80 (I): -0.022 ----- -1.636 -0.388 -1.925 ----- RESID 81 (T): -2.514 ----- -0.966 -1.069 -0.749 ----- RESID 82 (G): 19.160 ----- 1.881 1.484 ----- ----- RESID 83 (S): -2.378 ----- -1.752 -0.728 -0.527 ----- RESID 84 (L): -0.914 ----- -0.904 0.941 0.074 ----- RESID 85 (E): 1.280 ----- -0.377 -0.279 1.141 ----- RESID 86 (L): -3.131 ----- 0.327 0.707 1.634 ----- RESID 87 (Q): 2.304 ----- -0.538 1.274 -1.594 ----- RESID 88 (S): 2.154 ----- 1.337 -0.400 0.663 ----- RESID 89 (Q): 1.903 ----- ----- 1.050 -0.204 ----- RESID 93 (L): ----- ----- -0.637 0.003 0.396 ----- RESID 94 (L): -2.050 ----- 1.324 1.013 -2.004 ----- RESID 95 (Y): -2.837 ----- -1.513 1.644 0.433 ----- RESID 96 (R): -5.482 ----- ----- -1.450 -0.339 ----- RESID 99 (R): ----- ----- 0.114 ----- 0.149 ----- RESID 100 (S): 0.226 ----- -0.100 -0.290 0.497 ----- RESID 101 (R): 0.371 ----- 0.341 0.191 -1.972 ----- RESID 102 (I): 2.182 ----- 0.519 1.094 -0.695 ----- RESID 103 (R): 5.844 ----- -0.926 0.558 1.550 ----- RESID 104 (G): 20.312 ----- -0.608 2.330 ----- ----- RESID 105 (F): 0.268 ----- 0.262 -2.034 -0.738 ----- RESID 106 (W): 0.250 ----- ----- -0.291 -0.401 ----- RESID 110 (S): ----- ----- -0.805 1.950 1.646 ----- RESID 111 (E): 1.775 ----- 0.620 0.402 -0.580 ----- RESID 112 (E): -1.346 ----- -2.071 -0.984 0.744 ----- RESID 113 (C): -0.167 ----- 0.075 -1.483 -0.111 ----- RESID 114 (D): -1.722 ----- 0.244 0.442 0.458 ----- RESID 115 (R): 1.862 ----- 0.652 0.159 0.590 ----- RESID 116 (I): 0.206 ----- -0.295 -1.574 -1.960 ----- RESID 117 (S): 0.218 ----- -0.262 0.982 -0.014 ----- RESID 118 (G): 20.393 ----- 0.737 0.119 ----- ----- RESID 119 (L): 1.947 ----- 0.463 -0.024 0.517 ----- RESID 120 (V): 0.300 ----- -0.691 0.678 -0.048 ----- RESID 121 (N): -2.019 ----- 0.672 -0.320 0.585 ----- RESID 122 (G): 20.788 ----- 0.346 -0.109 ----- ----- RESID 123 (L): -0.330 ----- 0.815 -0.737 -0.192 ----- RESID 124 (L): 2.946 ----- -1.382 -0.988 0.338 ----- RESID 125 (K): 1.728 ----- -0.765 -1.239 0.125 ----- RESID 126 (S): -0.908 ----- -0.238 0.583 -1.013 ----- DATA CS_STAT_INFO N RMS: 4.659 ppm Count: 106 Average Difference: -0.326 +/- 4.669 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 101 Average Difference: 0.176 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 113 Average Difference: -0.031 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 109 Average Difference: -0.135 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 125.868 -1.908 RESID 2 (A): C 177.620 177.620 176.760 0.860 RESID 2 (A): CA 52.910 52.910 51.695 1.215 RESID 2 (A): CB 19.050 19.050 19.289 -0.239 RESID 3 (D): N 119.570 119.570 123.922 -4.352 RESID 3 (D): C 177.150 177.150 177.199 -0.049 RESID 3 (D): CA 54.800 54.800 53.369 1.431 RESID 3 (D): CB 41.610 41.610 43.286 -1.676 RESID 4 (E): N 123.110 123.110 122.364 0.746 RESID 4 (E): C 177.710 177.710 178.318 -0.608 RESID 4 (E): CA 58.390 58.390 59.752 -1.362 RESID 4 (E): CB 29.800 29.800 29.879 -0.079 RESID 5 (S): N 116.020 116.020 115.272 0.748 RESID 5 (S): CA 60.870 60.870 61.286 -0.416 RESID 5 (S): CB 62.940 62.940 62.966 -0.026 RESID 6 (I): N 123.790 123.790 122.427 1.363 RESID 6 (I): C 178.180 178.180 178.255 -0.075 RESID 6 (I): CA 63.670 63.670 63.020 0.649 RESID 6 (I): CB 37.660 37.660 36.627 1.033 RESID 7 (T): N 117.450 117.450 117.112 0.338 RESID 7 (T): C 176.030 176.030 176.530 -0.500 RESID 7 (T): CA 66.370 66.370 66.790 -0.420 RESID 7 (T): CB 68.640 68.640 68.407 0.233 RESID 8 (R): N 120.770 120.770 122.131 -1.361 RESID 8 (R): C 179.040 179.040 178.268 0.772 RESID 8 (R): CA 59.390 59.390 58.994 0.396 RESID 8 (R): CB 29.990 29.990 29.715 0.275 RESID 9 (M): N 119.840 119.840 118.040 1.800 RESID 9 (M): C 178.760 178.760 178.455 0.305 RESID 9 (M): CA 58.240 58.240 59.624 -1.384 RESID 9 (M): CB 31.970 31.970 32.213 -0.243 RESID 10 (N): N 120.190 120.190 118.914 1.276 RESID 10 (N): C 176.660 176.660 177.652 -0.992 RESID 10 (N): CA 55.640 55.640 56.258 -0.618 RESID 10 (N): CB 38.310 38.310 38.516 -0.206 RESID 11 (L): N 121.490 121.490 120.738 0.752 RESID 11 (L): C 177.690 177.690 177.853 -0.163 RESID 11 (L): CA 57.390 57.390 57.770 -0.380 RESID 11 (L): CB 40.980 40.980 41.557 -0.577 RESID 12 (A): N 120.380 120.380 121.527 -1.147 RESID 12 (A): C 179.910 179.910 179.461 0.449 RESID 12 (A): CA 54.890 54.890 55.096 -0.206 RESID 12 (A): CB 17.560 17.560 17.934 -0.374 RESID 13 (A): N 119.960 119.960 121.070 -1.110 RESID 13 (A): C 179.740 179.740 179.994 -0.254 RESID 13 (A): CA 54.830 54.830 54.639 0.191 RESID 13 (A): CB 17.520 17.520 18.241 -0.722 RESID 14 (I): N 118.040 118.040 119.789 -1.749 RESID 14 (I): C 178.220 178.220 177.740 0.480 RESID 14 (I): CA 64.360 64.360 65.099 -0.739 RESID 14 (I): CB 37.140 37.140 37.249 -0.110 RESID 15 (K): N 118.740 118.740 117.501 1.239 RESID 15 (K): C 177.440 177.440 178.596 -1.156 RESID 15 (K): CA 57.820 57.820 58.595 -0.775 RESID 15 (K): CB 32.890 32.890 31.821 1.069 RESID 16 (K): N 115.750 115.750 119.016 -3.266 RESID 16 (K): C 177.060 177.060 177.464 -0.404 RESID 16 (K): CA 58.560 58.560 58.780 -0.220 RESID 16 (K): CB 32.590 32.590 32.596 -0.006 RESID 17 (I): N 115.830 115.830 113.999 1.831 RESID 17 (I): C 175.500 175.500 175.804 -0.304 RESID 17 (I): CA 60.440 60.440 61.328 -0.888 RESID 17 (I): CB 38.960 38.960 39.292 -0.332 RESID 18 (D): N 119.320 119.320 121.645 -2.325 RESID 18 (D): CA 49.740 49.740 50.415 -0.675 RESID 18 (D): CB 40.710 40.710 41.835 -1.125 RESID 19 (P): CA 63.600 63.600 64.116 -0.516 RESID 19 (P): CB 32.010 32.010 31.762 0.248 RESID 20 (Y): N 115.540 115.540 113.308 2.232 RESID 20 (Y): C 175.350 175.350 174.578 0.772 RESID 20 (Y): CA 57.810 57.810 55.122 2.688 RESID 20 (Y): CB 37.140 37.140 36.975 0.165 RESID 21 (A): N 122.720 122.720 122.762 -0.042 RESID 21 (A): C 175.410 175.410 175.766 -0.356 RESID 21 (A): CA 54.330 54.330 51.349 2.981 RESID 21 (A): CB 20.690 20.690 19.149 1.541 RESID 22 (K): N 121.370 121.370 124.358 -2.988 RESID 22 (K): C 175.400 175.400 176.352 -0.952 RESID 22 (K): CA 56.820 56.820 56.876 -0.056 RESID 22 (K): CB 35.860 35.860 34.481 1.379 RESID 23 (E): N 113.820 113.820 119.211 -5.391 RESID 23 (E): C 174.470 174.470 174.507 -0.037 RESID 23 (E): CA 55.330 55.330 55.058 0.272 RESID 23 (E): CB 33.040 33.040 32.935 0.105 RESID 24 (I): N 125.650 125.650 124.542 1.108 RESID 24 (I): C 175.360 175.360 176.390 -1.030 RESID 24 (I): CA 62.770 62.770 61.574 1.196 RESID 24 (I): CB 38.610 38.610 39.473 -0.863 RESID 25 (V): N 127.290 127.290 127.211 0.079 RESID 25 (V): C 175.240 175.240 176.014 -0.774 RESID 25 (V): CA 63.620 63.620 64.156 -0.536 RESID 25 (V): CB 33.340 33.340 32.743 0.597 RESID 26 (D): N 117.410 117.410 116.919 0.491 RESID 26 (D): C 174.000 174.000 174.102 -0.102 RESID 26 (D): CA 53.030 53.030 53.394 -0.364 RESID 26 (D): CB 44.710 44.710 44.336 0.374 RESID 27 (S): N 115.600 115.600 117.294 -1.694 RESID 27 (S): C 172.420 172.420 173.049 -0.629 RESID 27 (S): CA 57.200 57.200 56.915 0.285 RESID 27 (S): CB 67.230 67.230 65.906 1.324 RESID 28 (S): N 113.820 113.820 119.345 -5.525 RESID 28 (S): C 176.140 176.140 176.059 0.081 RESID 28 (S): CA 57.840 57.840 56.075 1.765 RESID 28 (S): CB 65.830 65.830 65.457 0.373 RESID 29 (S): N 121.670 121.670 123.465 -1.795 RESID 29 (S): CA 61.900 61.900 61.782 0.118 RESID 29 (S): CB 63.720 63.720 63.624 0.096 RESID 30 (H): CA 56.630 56.630 56.031 0.600 RESID 31 (V): N 127.450 127.450 125.733 1.717 RESID 31 (V): C 173.480 173.480 173.450 0.030 RESID 31 (V): CA 60.330 60.330 60.962 -0.632 RESID 31 (V): CB 36.540 36.540 36.507 0.033 RESID 32 (A): N 125.580 125.580 127.411 -1.831 RESID 32 (A): C 175.260 175.260 174.928 0.332 RESID 32 (A): CA 50.810 50.810 50.004 0.806 RESID 32 (A): CB 23.020 23.020 23.222 -0.202 RESID 33 (F): N 123.530 123.530 122.744 0.786 RESID 33 (F): C 174.210 174.210 173.185 1.025 RESID 33 (F): CA 56.050 56.050 54.588 1.462 RESID 33 (F): CB 41.020 41.020 41.206 -0.186 RESID 34 (Y): N 130.040 130.040 126.012 4.028 RESID 34 (Y): C 173.300 173.300 174.793 -1.493 RESID 34 (Y): CA 57.500 57.500 56.701 0.799 RESID 34 (Y): CB 44.150 44.150 42.881 1.269 RESID 35 (T): N 109.080 109.080 118.155 -9.075 RESID 35 (T): C 172.150 172.150 172.693 -0.543 RESID 35 (T): CA 59.670 59.670 61.710 -2.040 RESID 35 (T): CB 70.820 70.820 71.226 -0.406 RESID 36 (F): N 126.090 126.090 126.018 0.072 RESID 36 (F): C 173.570 173.570 173.565 0.005 RESID 36 (F): CA 57.910 57.910 56.359 1.551 RESID 36 (F): CB 38.770 38.770 41.367 -2.598 RESID 37 (N): N 128.500 128.500 125.799 2.701 RESID 37 (N): C 175.280 175.280 174.795 0.485 RESID 37 (N): CA 51.530 51.530 51.828 -0.298 RESID 37 (N): CB 37.730 37.730 39.374 -1.644 RESID 38 (S): N 121.880 121.880 121.965 -0.085 RESID 38 (S): CB 63.050 63.050 63.412 -0.362 RESID 39 (S): C 175.410 175.410 175.681 -0.271 RESID 39 (S): CA 61.020 61.020 60.944 0.076 RESID 39 (S): CB 62.700 62.700 63.331 -0.631 RESID 40 (Q): N 117.370 117.370 118.833 -1.463 RESID 40 (Q): C 174.910 174.910 175.790 -0.880 RESID 40 (Q): CA 54.800 54.800 55.663 -0.862 RESID 40 (Q): CB 29.810 29.810 29.532 0.279 RESID 41 (N): N 118.400 118.400 116.443 1.957 RESID 41 (N): C 173.240 173.240 173.418 -0.178 RESID 41 (N): CA 54.200 54.200 54.089 0.111 RESID 41 (N): CB 37.640 37.640 37.746 -0.106 RESID 42 (E): N 112.910 112.910 117.155 -4.245 RESID 42 (E): C 174.620 174.620 174.468 0.152 RESID 42 (E): CA 54.110 54.110 54.725 -0.615 RESID 42 (E): CB 34.450 34.450 32.655 1.795 RESID 43 (W): N 123.140 123.140 122.280 0.860 RESID 43 (W): C 175.850 175.850 176.737 -0.887 RESID 43 (W): CA 57.640 57.640 57.563 0.077 RESID 43 (W): CB 31.610 31.610 30.633 0.977 RESID 44 (E): N 120.660 120.660 122.664 -2.004 RESID 44 (E): C 175.030 175.030 175.559 -0.529 RESID 44 (E): CA 55.120 55.120 55.164 -0.044 RESID 44 (E): CB 32.110 32.110 33.078 -0.968 RESID 45 (K): N 123.100 123.100 124.368 -1.268 RESID 45 (K): C 176.810 176.810 176.444 0.366 RESID 45 (K): CA 56.960 56.960 56.092 0.868 RESID 45 (K): CB 33.340 33.340 32.421 0.919 RESID 46 (T): N 114.570 114.570 116.477 -1.907 RESID 46 (T): C 174.130 174.130 174.669 -0.539 RESID 46 (T): CA 61.720 61.720 60.582 1.138 RESID 46 (T): CB 71.720 71.720 69.504 2.216 RESID 47 (D): N 118.590 118.590 119.452 -0.862 RESID 47 (D): C 174.390 174.390 176.230 -1.840 RESID 47 (D): CA 53.910 53.910 54.984 -1.074 RESID 47 (D): CB 39.870 39.870 40.547 -0.677 RESID 48 (V): N 118.730 118.730 120.304 -1.574 RESID 48 (V): C 174.840 174.840 174.178 0.662 RESID 48 (V): CA 62.360 62.360 63.121 -0.761 RESID 48 (V): CB 32.390 32.390 30.866 1.524 RESID 49 (E): N 127.180 127.180 129.004 -1.824 RESID 49 (E): C 174.140 174.140 174.854 -0.714 RESID 49 (E): CA 55.230 55.230 55.060 0.170 RESID 49 (E): CB 32.870 32.870 32.417 0.453 RESID 50 (G): N 110.640 110.640 111.957 -1.317 RESID 50 (G): C 171.360 171.360 171.876 -0.516 RESID 50 (G): CA 45.720 45.720 44.965 0.755 RESID 51 (A): N 124.800 124.800 121.867 2.933 RESID 51 (A): C 174.220 174.220 175.819 -1.599 RESID 51 (A): CA 52.670 52.670 51.385 1.285 RESID 51 (A): CB 20.270 20.270 20.653 -0.383 RESID 52 (F): N 123.680 123.680 125.768 -2.088 RESID 52 (F): C 173.650 173.650 173.407 0.243 RESID 52 (F): CA 55.920 55.920 56.313 -0.393 RESID 52 (F): CB 43.700 43.700 41.379 2.321 RESID 53 (F): N 123.690 123.690 126.471 -2.781 RESID 53 (F): C 174.760 174.760 174.120 0.640 RESID 53 (F): CA 56.520 56.520 55.509 1.011 RESID 53 (F): CB 43.420 43.420 43.575 -0.155 RESID 54 (I): N 119.970 119.970 121.410 -1.440 RESID 54 (I): C 175.240 175.240 174.726 0.514 RESID 54 (I): CA 59.490 59.490 60.825 -1.335 RESID 54 (I): CB 38.890 38.890 39.424 -0.534 RESID 55 (Y): N 125.670 125.670 126.732 -1.062 RESID 55 (Y): C 170.980 170.980 175.006 -4.026 RESID 55 (Y): CA 55.320 55.320 54.392 0.929 RESID 55 (Y): CB 41.980 41.980 39.784 2.196 RESID 56 (H): N 121.710 121.710 122.833 -1.123 RESID 56 (H): C 175.000 175.000 173.561 1.439 RESID 56 (H): CA 52.730 52.730 54.648 -1.918 RESID 56 (H): CB 33.300 33.300 33.356 -0.056 RESID 57 (R): N 126.870 126.870 124.994 1.876 RESID 57 (R): C 174.770 174.770 174.174 0.596 RESID 57 (R): CA 55.030 55.030 54.613 0.417 RESID 57 (R): CB 35.090 35.090 33.191 1.899 RESID 58 (N): N 115.660 115.660 120.968 -5.308 RESID 58 (N): C 173.540 173.540 174.007 -0.467 RESID 58 (N): CA 52.770 52.770 53.753 -0.983 RESID 58 (N): CB 39.180 39.180 37.684 1.496 RESID 59 (A): N 120.190 120.190 121.503 -1.313 RESID 59 (A): C 173.000 173.000 174.939 -1.939 RESID 59 (A): CA 50.340 50.340 50.832 -0.492 RESID 59 (A): CB 21.880 21.880 21.124 0.756 RESID 60 (E): N 117.270 117.270 119.584 -2.314 RESID 60 (E): CA 54.510 54.510 54.708 -0.198 RESID 60 (E): CB 29.670 29.670 29.418 0.252 RESID 61 (P): CA 62.060 62.060 62.374 -0.314 RESID 61 (P): CB 33.630 33.630 32.469 1.161 RESID 62 (F): N 120.680 120.680 119.646 1.034 RESID 62 (F): C 174.840 174.840 175.486 -0.646 RESID 62 (F): CA 60.780 60.780 61.585 -0.805 RESID 62 (F): CB 39.220 39.220 39.801 -0.581 RESID 63 (H): N 115.820 115.820 112.671 3.149 RESID 63 (H): C 174.540 174.540 174.017 0.523 RESID 63 (H): CA 55.990 55.990 55.493 0.497 RESID 63 (H): CB 34.330 34.330 33.572 0.758 RESID 64 (S): N 114.040 114.040 116.543 -2.503 RESID 64 (S): C 169.620 169.620 172.161 -2.541 RESID 64 (S): CA 55.980 55.980 57.783 -1.803 RESID 64 (S): CB 66.770 66.770 65.664 1.106 RESID 65 (I): N 125.090 125.090 123.094 1.996 RESID 65 (I): C 174.630 174.630 173.790 0.840 RESID 65 (I): CA 60.220 60.220 60.548 -0.328 RESID 65 (I): CB 40.590 40.590 40.376 0.214 RESID 66 (F): N 127.730 127.730 126.650 1.080 RESID 66 (F): C 174.680 174.680 172.961 1.719 RESID 66 (F): CA 55.300 55.300 55.671 -0.371 RESID 66 (F): CB 45.030 45.030 43.183 1.847 RESID 67 (I): N 124.780 124.780 124.337 0.443 RESID 67 (I): C 174.180 174.180 173.648 0.532 RESID 67 (I): CA 59.670 59.670 59.557 0.113 RESID 67 (I): CB 40.720 40.720 41.377 -0.657 RESID 68 (N): N 124.620 124.620 124.612 0.008 RESID 68 (N): C 174.260 174.260 173.904 0.356 RESID 68 (N): CA 51.070 51.070 51.871 -0.801 RESID 68 (N): CB 39.000 39.000 39.591 -0.591 RESID 69 (N): N 124.120 124.120 125.316 -1.196 RESID 69 (N): C 175.740 175.740 175.648 0.092 RESID 69 (N): CA 53.200 53.200 52.744 0.456 RESID 69 (N): CB 39.520 39.520 39.052 0.468 RESID 70 (R): N 123.310 123.310 127.941 -4.631 RESID 70 (R): CA 56.960 56.960 58.623 -1.663 RESID 70 (R): CB 31.060 31.060 30.562 0.498 RESID 73 (T): C 175.310 175.310 173.062 2.248 RESID 73 (T): CA 62.320 62.320 64.154 -1.834 RESID 73 (T): CB 69.070 69.070 66.278 2.792 RESID 74 (T): N 119.010 119.010 115.664 3.346 RESID 74 (T): C 173.810 173.810 172.902 0.908 RESID 74 (T): CA 62.700 62.700 60.922 1.778 RESID 74 (T): CB 69.750 69.750 72.237 -2.487 RESID 75 (S): N 120.750 120.750 118.461 2.289 RESID 75 (S): C 172.250 172.250 173.415 -1.165 RESID 75 (S): CA 58.300 58.300 57.382 0.918 RESID 75 (S): CB 65.290 65.290 65.010 0.280 RESID 76 (F): N 122.090 122.090 125.728 -3.638 RESID 76 (F): C 172.040 172.040 172.690 -0.650 RESID 76 (F): CA 57.780 57.780 57.785 -0.005 RESID 76 (F): CB 43.300 43.300 42.774 0.526 RESID 77 (V): N 124.490 124.490 126.413 -1.923 RESID 77 (V): C 174.390 174.390 173.525 0.865 RESID 77 (V): CA 59.740 59.740 59.738 0.002 RESID 77 (V): CB 35.610 35.610 35.183 0.427 RESID 78 (E): N 125.760 125.760 127.273 -1.513 RESID 78 (E): CA 52.120 52.120 52.936 -0.816 RESID 78 (E): CB 33.790 33.790 32.965 0.825 RESID 79 (P): CA 62.770 62.770 62.385 0.385 RESID 79 (P): CB 32.560 32.560 32.740 -0.180 RESID 80 (I): N 123.190 123.190 123.168 0.022 RESID 80 (I): C 174.250 174.250 176.034 -1.784 RESID 80 (I): CA 61.420 61.420 61.349 0.070 RESID 80 (I): CB 36.640 36.640 38.011 -1.371 RESID 81 (T): N 115.840 115.840 117.806 -1.966 RESID 81 (T): C 174.140 174.140 175.549 -1.409 RESID 81 (T): CA 59.500 59.500 61.008 -1.508 RESID 81 (T): CB 71.030 71.030 70.893 0.137 RESID 82 (G): N 128.890 128.890 109.585 19.305 RESID 82 (G): C 176.630 176.630 174.695 1.935 RESID 82 (G): CA 46.420 46.420 45.288 1.132 RESID 83 (S): N 113.780 113.780 115.074 -1.294 RESID 83 (S): C 173.410 173.410 174.760 -1.350 RESID 83 (S): CA 57.840 57.840 57.979 -0.139 RESID 83 (S): CB 63.480 63.480 63.853 -0.373 RESID 84 (L): N 123.770 123.770 124.190 -0.420 RESID 84 (L): C 175.350 175.350 176.325 -0.975 RESID 84 (L): CA 56.130 56.130 55.104 1.026 RESID 84 (L): CB 42.690 42.690 42.339 0.351 RESID 85 (E): N 124.380 124.380 123.959 0.421 RESID 85 (E): C 174.280 174.280 174.903 -0.623 RESID 85 (E): CA 54.870 54.870 55.322 -0.452 RESID 85 (E): CB 33.420 33.420 32.051 1.369 RESID 86 (L): N 121.400 121.400 124.417 -3.017 RESID 86 (L): C 177.240 177.240 176.878 0.362 RESID 86 (L): CA 54.490 54.490 53.752 0.739 RESID 86 (L): CB 46.120 46.120 44.438 1.682 RESID 87 (Q): N 121.690 121.690 119.227 2.463 RESID 87 (Q): C 173.460 173.460 174.058 -0.598 RESID 87 (Q): CA 56.080 56.080 54.643 1.437 RESID 87 (Q): CB 31.770 31.770 33.284 -1.514 RESID 88 (S): N 120.000 120.000 117.681 2.319 RESID 88 (S): C 174.930 174.930 173.626 1.304 RESID 88 (S): CA 57.540 57.540 57.953 -0.413 RESID 88 (S): CB 63.750 63.750 63.105 0.645 RESID 89 (Q): N 129.170 129.170 127.162 2.008 RESID 89 (Q): CA 53.620 53.620 52.662 0.958 RESID 89 (Q): CB 29.500 29.500 29.359 0.141 RESID 93 (L): C 173.810 173.810 174.625 -0.815 RESID 93 (L): CA 53.890 53.890 53.933 -0.043 RESID 93 (L): CB 45.790 45.790 45.345 0.445 RESID 94 (L): N 125.950 125.950 127.753 -1.803 RESID 94 (L): C 175.680 175.680 174.368 1.312 RESID 94 (L): CA 54.970 54.970 54.068 0.902 RESID 94 (L): CB 44.280 44.280 46.416 -2.136 RESID 95 (Y): N 118.250 118.250 121.183 -2.933 RESID 95 (Y): C 171.830 171.830 173.340 -1.510 RESID 95 (Y): CA 57.120 57.120 55.496 1.623 RESID 95 (Y): CB 41.610 41.610 41.151 0.459 RESID 96 (R): N 114.570 114.570 119.743 -5.173 RESID 96 (R): CA 53.200 53.200 54.865 -1.665 RESID 96 (R): CB 32.980 32.980 32.606 0.374 RESID 99 (R): C 175.470 175.470 175.138 0.332 RESID 99 (R): CB 29.380 29.380 28.395 0.985 RESID 100 (S): N 110.460 110.460 109.710 0.750 RESID 100 (S): C 173.620 173.620 173.701 -0.081 RESID 100 (S): CA 59.570 59.570 59.479 0.091 RESID 100 (S): CB 62.640 62.640 62.255 0.385 RESID 101 (R): N 119.500 119.500 119.202 0.298 RESID 101 (R): C 174.900 174.900 174.555 0.345 RESID 101 (R): CA 55.510 55.510 55.201 0.309 RESID 101 (R): CB 30.470 30.470 32.645 -2.175 RESID 102 (I): N 124.730 124.730 121.985 2.745 RESID 102 (I): C 175.360 175.360 174.873 0.487 RESID 102 (I): CA 61.670 61.670 60.694 0.976 RESID 102 (I): CB 38.730 38.730 39.104 -0.374 RESID 103 (R): N 130.770 130.770 125.787 4.983 RESID 103 (R): C 173.480 173.480 175.079 -1.599 RESID 103 (R): CA 54.830 54.830 54.538 0.292 RESID 103 (R): CB 36.290 36.290 34.776 1.514 RESID 104 (G): N 128.260 128.260 108.867 19.393 RESID 104 (G): C 170.890 170.890 172.174 -1.284 RESID 104 (G): CA 46.440 46.440 44.527 1.913 RESID 105 (F): N 118.120 118.120 118.144 -0.024 RESID 105 (F): C 173.920 173.920 173.501 0.419 RESID 105 (F): CA 54.660 54.660 56.650 -1.990 RESID 105 (F): CB 43.220 43.220 44.035 -0.815 RESID 106 (W): N 124.290 124.290 124.258 0.032 RESID 106 (W): CA 56.410 56.410 56.229 0.181 RESID 106 (W): CB 31.880 31.880 32.245 -0.365 RESID 110 (S): C 175.240 175.240 175.828 -0.588 RESID 110 (S): CA 62.920 62.920 61.769 1.151 RESID 110 (S): CB 64.980 64.980 63.335 1.645 RESID 111 (E): N 122.310 122.310 119.542 2.768 RESID 111 (E): C 179.150 179.150 178.338 0.812 RESID 111 (E): CA 59.540 59.540 59.271 0.269 RESID 111 (E): CB 28.570 28.570 29.176 -0.606 RESID 112 (E): N 118.920 118.920 120.362 -1.442 RESID 112 (E): C 176.360 176.360 178.409 -2.049 RESID 112 (E): CA 58.080 58.080 59.041 -0.961 RESID 112 (E): CB 30.240 30.240 29.484 0.756 RESID 113 (C): N 117.090 117.090 117.346 -0.256 RESID 113 (C): C 176.110 176.110 176.038 0.072 RESID 113 (C): CA 61.500 61.500 62.164 -0.664 RESID 113 (C): CB 26.800 26.800 26.659 0.141 RESID 114 (D): N 118.820 118.820 120.942 -2.122 RESID 114 (D): C 178.460 178.460 178.406 0.054 RESID 114 (D): CA 57.340 57.340 57.197 0.144 RESID 114 (D): CB 41.070 41.070 40.568 0.502 RESID 115 (R): N 120.870 120.870 119.129 1.741 RESID 115 (R): C 179.440 179.440 178.873 0.567 RESID 115 (R): CA 59.650 59.650 59.422 0.228 RESID 115 (R): CB 30.700 30.700 30.101 0.599 RESID 116 (I): N 119.500 119.500 119.205 0.295 RESID 116 (I): C 177.680 177.680 178.012 -0.332 RESID 116 (I): CA 61.940 61.940 63.418 -1.478 RESID 116 (I): CB 34.720 34.720 36.684 -1.964 RESID 117 (S): N 115.890 115.890 115.625 0.265 RESID 117 (S): C 176.720 176.720 176.947 -0.227 RESID 117 (S): CA 62.630 62.630 61.820 0.810 RESID 117 (S): CB 62.660 62.660 62.591 0.069 RESID 118 (G): N 130.780 130.780 110.286 20.494 RESID 118 (G): C 176.570 176.570 175.821 0.749 RESID 118 (G): CA 47.090 47.090 46.966 0.124 RESID 119 (L): N 124.450 124.450 122.520 1.930 RESID 119 (L): C 179.470 179.470 178.965 0.505 RESID 119 (L): CA 57.810 57.810 57.802 0.008 RESID 119 (L): CB 42.310 42.310 41.818 0.492 RESID 120 (V): N 119.140 119.140 118.968 0.172 RESID 120 (V): C 177.380 177.380 177.832 -0.452 RESID 120 (V): CA 67.430 67.430 66.616 0.814 RESID 120 (V): CB 30.870 30.870 31.220 -0.350 RESID 121 (N): N 116.650 116.650 118.678 -2.028 RESID 121 (N): C 178.330 178.330 177.620 0.710 RESID 121 (N): CA 56.670 56.670 57.066 -0.396 RESID 121 (N): CB 38.560 38.560 38.046 0.514 RESID 122 (G): N 129.450 129.450 108.630 20.820 RESID 122 (G): C 176.190 176.190 175.842 0.348 RESID 122 (G): CA 46.780 46.780 46.883 -0.103 RESID 123 (L): N 121.510 121.510 122.248 -0.738 RESID 123 (L): C 179.060 179.060 179.162 -0.102 RESID 123 (L): CA 56.390 56.390 57.231 -0.841 RESID 123 (L): CB 41.590 41.590 41.731 -0.141 RESID 124 (L): N 119.080 119.080 116.971 2.109 RESID 124 (L): C 177.880 177.880 178.581 -0.701 RESID 124 (L): CA 56.280 56.280 57.310 -1.030 RESID 124 (L): CB 42.300 42.300 41.945 0.355 RESID 125 (K): N 118.600 118.600 116.224 2.376 RESID 125 (K): C 176.540 176.540 177.429 -0.889 RESID 125 (K): CA 56.470 56.470 57.412 -0.942 RESID 125 (K): CB 32.730 32.730 32.699 0.031 RESID 126 (S): N 116.570 116.570 117.112 -0.542 RESID 126 (S): C 173.590 173.590 173.678 -0.088 RESID 126 (S): CA 58.550 58.550 59.486 -0.936 RESID 126 (S): CB 63.880 63.880 64.006 -0.126 N HA C CA CB H RESID 3 (D): -4.352 ----- -0.049 1.431 -1.676 ----- RESID 4 (E): 0.746 ----- -0.608 -1.362 -0.079 ----- RESID 5 (S): 0.748 ----- ----- -0.416 -0.026 ----- RESID 6 (I): 1.363 ----- -0.075 0.649 1.033 ----- RESID 7 (T): 0.338 ----- -0.500 -0.420 0.233 ----- RESID 8 (R): -1.361 ----- 0.772 0.396 0.275 ----- RESID 9 (M): 1.800 ----- 0.305 -1.384 -0.243 ----- RESID 10 (N): 1.276 ----- -0.992 -0.618 -0.206 ----- RESID 11 (L): 0.752 ----- -0.163 -0.380 -0.577 ----- RESID 12 (A): -1.147 ----- 0.449 -0.206 -0.374 ----- RESID 13 (A): -1.110 ----- -0.254 0.191 -0.722 ----- RESID 14 (I): -1.749 ----- 0.480 -0.739 -0.110 ----- RESID 15 (K): 1.239 ----- -1.156 -0.775 1.069 ----- RESID 16 (K): -3.266 ----- -0.404 -0.220 -0.006 ----- RESID 17 (I): 1.831 ----- -0.304 -0.888 -0.332 ----- RESID 18 (D): -2.325 ----- ----- -0.675 -1.125 ----- RESID 19 (P): ----- ----- ----- -0.516 0.248 ----- RESID 20 (Y): 2.232 ----- 0.772 2.688 0.165 ----- RESID 21 (A): -0.042 ----- -0.356 2.981 1.541 ----- RESID 22 (K): -2.988 ----- -0.952 -0.056 1.379 ----- RESID 23 (E): -5.391 ----- -0.037 0.272 0.105 ----- RESID 24 (I): 1.108 ----- -1.030 1.196 -0.863 ----- RESID 25 (V): 0.079 ----- -0.774 -0.536 0.597 ----- RESID 26 (D): 0.491 ----- -0.102 -0.364 0.374 ----- RESID 27 (S): -1.694 ----- -0.629 0.285 1.324 ----- RESID 28 (S): -5.525 ----- 0.081 1.765 0.373 ----- RESID 29 (S): -1.795 ----- ----- 0.118 0.096 ----- RESID 30 (H): ----- ----- ----- 0.600 ----- ----- RESID 31 (V): 1.717 ----- 0.030 -0.632 0.033 ----- RESID 32 (A): -1.831 ----- 0.332 0.806 -0.202 ----- RESID 33 (F): 0.786 ----- 1.025 1.462 -0.186 ----- RESID 34 (Y): 4.028 ----- -1.493 0.799 1.269 ----- RESID 35 (T): -9.075 ----- -0.543 -2.040 -0.406 ----- RESID 36 (F): 0.072 ----- 0.005 1.551 -2.598 ----- RESID 37 (N): 2.701 ----- 0.485 -0.298 -1.644 ----- RESID 38 (S): -0.085 ----- ----- ----- -0.362 ----- RESID 39 (S): ----- ----- -0.271 0.076 -0.631 ----- RESID 40 (Q): -1.463 ----- -0.880 -0.862 0.279 ----- RESID 41 (N): 1.957 ----- -0.178 0.111 -0.106 ----- RESID 42 (E): -4.245 ----- 0.152 -0.615 1.795 ----- RESID 43 (W): 0.860 ----- -0.887 0.077 0.977 ----- RESID 44 (E): -2.004 ----- -0.529 -0.044 -0.968 ----- RESID 45 (K): -1.268 ----- 0.366 0.868 0.919 ----- RESID 46 (T): -1.907 ----- -0.539 1.138 2.216 ----- RESID 47 (D): -0.862 ----- -1.840 -1.074 -0.677 ----- RESID 48 (V): -1.574 ----- 0.662 -0.761 1.524 ----- RESID 49 (E): -1.824 ----- -0.714 0.170 0.453 ----- RESID 50 (G): -1.317 ----- -0.516 0.755 ----- ----- RESID 51 (A): 2.933 ----- -1.599 1.285 -0.383 ----- RESID 52 (F): -2.088 ----- 0.243 -0.393 2.321 ----- RESID 53 (F): -2.781 ----- 0.640 1.011 -0.155 ----- RESID 54 (I): -1.440 ----- 0.514 -1.335 -0.534 ----- RESID 55 (Y): -1.062 ----- -4.026 0.929 2.196 ----- RESID 56 (H): -1.123 ----- 1.439 -1.918 -0.056 ----- RESID 57 (R): 1.876 ----- 0.596 0.417 1.899 ----- RESID 58 (N): -5.308 ----- -0.467 -0.983 1.496 ----- RESID 59 (A): -1.313 ----- -1.939 -0.492 0.756 ----- RESID 60 (E): -2.314 ----- ----- -0.198 0.252 ----- RESID 61 (P): ----- ----- ----- -0.314 1.161 ----- RESID 62 (F): 1.034 ----- -0.646 -0.805 -0.581 ----- RESID 63 (H): 3.149 ----- 0.523 0.497 0.758 ----- RESID 64 (S): -2.503 ----- -2.541 -1.803 1.106 ----- RESID 65 (I): 1.996 ----- 0.840 -0.328 0.214 ----- RESID 66 (F): 1.080 ----- 1.719 -0.371 1.847 ----- RESID 67 (I): 0.443 ----- 0.532 0.113 -0.657 ----- RESID 68 (N): 0.008 ----- 0.356 -0.801 -0.591 ----- RESID 69 (N): -1.196 ----- 0.092 0.456 0.468 ----- RESID 70 (R): -4.631 ----- ----- -1.663 0.498 ----- RESID 73 (T): ----- ----- 2.248 -1.834 2.792 ----- RESID 74 (T): 3.346 ----- 0.908 1.778 -2.487 ----- RESID 75 (S): 2.289 ----- -1.165 0.918 0.280 ----- RESID 76 (F): -3.638 ----- -0.650 -0.005 0.526 ----- RESID 77 (V): -1.923 ----- 0.865 0.002 0.427 ----- RESID 78 (E): -1.513 ----- ----- -0.816 0.825 ----- RESID 79 (P): ----- ----- ----- 0.385 -0.180 ----- RESID 80 (I): 0.022 ----- -1.784 0.070 -1.371 ----- RESID 81 (T): -1.966 ----- -1.409 -1.508 0.137 ----- RESID 82 (G): 19.305 ----- 1.935 1.132 ----- ----- RESID 83 (S): -1.294 ----- -1.350 -0.139 -0.373 ----- RESID 84 (L): -0.420 ----- -0.975 1.026 0.351 ----- RESID 85 (E): 0.421 ----- -0.623 -0.452 1.369 ----- RESID 86 (L): -3.017 ----- 0.362 0.739 1.682 ----- RESID 87 (Q): 2.463 ----- -0.598 1.437 -1.514 ----- RESID 88 (S): 2.319 ----- 1.304 -0.413 0.645 ----- RESID 89 (Q): 2.008 ----- ----- 0.958 0.141 ----- RESID 93 (L): ----- ----- -0.815 -0.043 0.445 ----- RESID 94 (L): -1.803 ----- 1.312 0.902 -2.136 ----- RESID 95 (Y): -2.933 ----- -1.510 1.623 0.459 ----- RESID 96 (R): -5.173 ----- ----- -1.665 0.374 ----- RESID 99 (R): ----- ----- 0.332 ----- 0.985 ----- RESID 100 (S): 0.750 ----- -0.081 0.091 0.385 ----- RESID 101 (R): 0.298 ----- 0.345 0.309 -2.175 ----- RESID 102 (I): 2.745 ----- 0.487 0.976 -0.374 ----- RESID 103 (R): 4.983 ----- -1.599 0.292 1.514 ----- RESID 104 (G): 19.393 ----- -1.284 1.913 ----- ----- RESID 105 (F): -0.024 ----- 0.419 -1.990 -0.815 ----- RESID 106 (W): 0.032 ----- ----- 0.181 -0.365 ----- RESID 110 (S): ----- ----- -0.588 1.151 1.645 ----- RESID 111 (E): 2.768 ----- 0.812 0.269 -0.606 ----- RESID 112 (E): -1.442 ----- -2.049 -0.961 0.756 ----- RESID 113 (C): -0.256 ----- 0.072 -0.664 0.141 ----- RESID 114 (D): -2.122 ----- 0.054 0.144 0.502 ----- RESID 115 (R): 1.741 ----- 0.567 0.228 0.599 ----- RESID 116 (I): 0.295 ----- -0.332 -1.478 -1.964 ----- RESID 117 (S): 0.265 ----- -0.227 0.810 0.069 ----- RESID 118 (G): 20.494 ----- 0.749 0.124 ----- ----- RESID 119 (L): 1.930 ----- 0.505 0.008 0.492 ----- RESID 120 (V): 0.172 ----- -0.452 0.814 -0.350 ----- RESID 121 (N): -2.028 ----- 0.710 -0.396 0.514 ----- RESID 122 (G): 20.820 ----- 0.348 -0.103 ----- ----- RESID 123 (L): -0.738 ----- -0.102 -0.841 -0.141 ----- RESID 124 (L): 2.109 ----- -0.701 -1.030 0.355 ----- RESID 125 (K): 2.376 ----- -0.889 -0.942 0.031 ----- RESID 126 (S): -0.542 ----- -0.088 -0.936 -0.126 ----- DATA CS_STAT_INFO N RMS: 4.536 ppm Count: 106 Average Difference: -0.314 +/- 4.547 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 101 Average Difference: 0.185 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 113 Average Difference: -0.010 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 109 Average Difference: -0.178 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.162 -0.202 RESID 2 (A): C 177.620 177.620 176.564 1.056 RESID 2 (A): CA 52.910 52.910 52.381 0.529 RESID 2 (A): CB 19.050 19.050 19.423 -0.373 RESID 3 (D): N 119.570 119.570 122.025 -2.455 RESID 3 (D): C 177.150 177.150 177.264 -0.114 RESID 3 (D): CA 54.800 54.800 52.648 2.152 RESID 3 (D): CB 41.610 41.610 43.052 -1.442 RESID 4 (E): N 123.110 123.110 121.134 1.976 RESID 4 (E): C 177.710 177.710 178.686 -0.976 RESID 4 (E): CA 58.390 58.390 59.666 -1.276 RESID 4 (E): CB 29.800 29.800 29.392 0.408 RESID 5 (S): N 116.020 116.020 115.240 0.780 RESID 5 (S): CA 60.870 60.870 61.632 -0.762 RESID 5 (S): CB 62.940 62.940 62.356 0.584 RESID 6 (I): N 123.790 123.790 120.918 2.872 RESID 6 (I): C 178.180 178.180 177.888 0.292 RESID 6 (I): CA 63.670 63.670 64.278 -0.608 RESID 6 (I): CB 37.660 37.660 36.559 1.101 RESID 7 (T): N 117.450 117.450 116.640 0.810 RESID 7 (T): C 176.030 176.030 177.037 -1.007 RESID 7 (T): CA 66.370 66.370 66.824 -0.454 RESID 7 (T): CB 68.640 68.640 68.343 0.297 RESID 8 (R): N 120.770 120.770 120.976 -0.206 RESID 8 (R): C 179.040 179.040 178.806 0.234 RESID 8 (R): CA 59.390 59.390 58.678 0.712 RESID 8 (R): CB 29.990 29.990 29.457 0.533 RESID 9 (M): N 119.840 119.840 118.934 0.906 RESID 9 (M): C 178.760 178.760 178.365 0.395 RESID 9 (M): CA 58.240 58.240 59.424 -1.184 RESID 9 (M): CB 31.970 31.970 32.120 -0.150 RESID 10 (N): N 120.190 120.190 118.600 1.590 RESID 10 (N): C 176.660 176.660 177.784 -1.124 RESID 10 (N): CA 55.640 55.640 56.009 -0.369 RESID 10 (N): CB 38.310 38.310 38.213 0.097 RESID 11 (L): N 121.490 121.490 121.181 0.309 RESID 11 (L): C 177.690 177.690 177.939 -0.249 RESID 11 (L): CA 57.390 57.390 57.803 -0.413 RESID 11 (L): CB 40.980 40.980 41.511 -0.531 RESID 12 (A): N 120.380 120.380 121.604 -1.224 RESID 12 (A): C 179.910 179.910 179.444 0.466 RESID 12 (A): CA 54.890 54.890 55.128 -0.238 RESID 12 (A): CB 17.560 17.560 17.903 -0.343 RESID 13 (A): N 119.960 119.960 121.035 -1.075 RESID 13 (A): C 179.740 179.740 179.992 -0.252 RESID 13 (A): CA 54.830 54.830 54.639 0.191 RESID 13 (A): CB 17.520 17.520 18.248 -0.728 RESID 14 (I): N 118.040 118.040 119.798 -1.758 RESID 14 (I): C 178.220 178.220 177.773 0.447 RESID 14 (I): CA 64.360 64.360 65.139 -0.779 RESID 14 (I): CB 37.140 37.140 37.276 -0.137 RESID 15 (K): N 118.740 118.740 117.867 0.873 RESID 15 (K): C 177.440 177.440 178.822 -1.382 RESID 15 (K): CA 57.820 57.820 58.776 -0.956 RESID 15 (K): CB 32.890 32.890 31.902 0.988 RESID 16 (K): N 115.750 115.750 118.197 -2.447 RESID 16 (K): C 177.060 177.060 177.795 -0.735 RESID 16 (K): CA 58.560 58.560 58.684 -0.124 RESID 16 (K): CB 32.590 32.590 32.422 0.168 RESID 17 (I): N 115.830 115.830 116.653 -0.823 RESID 17 (I): C 175.500 175.500 176.608 -1.108 RESID 17 (I): CA 60.440 60.440 61.597 -1.157 RESID 17 (I): CB 38.960 38.960 39.255 -0.295 RESID 18 (D): N 119.320 119.320 121.868 -2.548 RESID 18 (D): CA 49.740 49.740 50.441 -0.701 RESID 18 (D): CB 40.710 40.710 41.988 -1.278 RESID 19 (P): CA 63.600 63.600 64.068 -0.468 RESID 19 (P): CB 32.010 32.010 31.762 0.248 RESID 20 (Y): N 115.540 115.540 113.858 1.682 RESID 20 (Y): C 175.350 175.350 174.573 0.777 RESID 20 (Y): CA 57.810 57.810 54.890 2.920 RESID 20 (Y): CB 37.140 37.140 36.788 0.352 RESID 21 (A): N 122.720 122.720 123.718 -0.998 RESID 21 (A): C 175.410 175.410 176.253 -0.843 RESID 21 (A): CA 54.330 54.330 51.693 2.637 RESID 21 (A): CB 20.690 20.690 18.909 1.781 RESID 22 (K): N 121.370 121.370 124.944 -3.574 RESID 22 (K): C 175.400 175.400 176.444 -1.044 RESID 22 (K): CA 56.820 56.820 56.917 -0.097 RESID 22 (K): CB 35.860 35.860 34.526 1.334 RESID 23 (E): N 113.820 113.820 115.290 -1.470 RESID 23 (E): C 174.470 174.470 174.416 0.054 RESID 23 (E): CA 55.330 55.330 54.771 0.559 RESID 23 (E): CB 33.040 33.040 32.485 0.555 RESID 24 (I): N 125.650 125.650 121.342 4.308 RESID 24 (I): C 175.360 175.360 176.495 -1.135 RESID 24 (I): CA 62.770 62.770 61.581 1.189 RESID 24 (I): CB 38.610 38.610 39.447 -0.837 RESID 25 (V): N 127.290 127.290 126.824 0.466 RESID 25 (V): C 175.240 175.240 175.712 -0.472 RESID 25 (V): CA 63.620 63.620 64.201 -0.582 RESID 25 (V): CB 33.340 33.340 32.847 0.493 RESID 26 (D): N 117.410 117.410 117.067 0.343 RESID 26 (D): C 174.000 174.000 174.041 -0.041 RESID 26 (D): CA 53.030 53.030 53.425 -0.395 RESID 26 (D): CB 44.710 44.710 44.604 0.106 RESID 27 (S): N 115.600 115.600 116.538 -0.938 RESID 27 (S): C 172.420 172.420 172.827 -0.407 RESID 27 (S): CA 57.200 57.200 56.778 0.422 RESID 27 (S): CB 67.230 67.230 65.822 1.408 RESID 28 (S): N 113.820 113.820 119.992 -6.172 RESID 28 (S): C 176.140 176.140 175.405 0.735 RESID 28 (S): CA 57.840 57.840 55.567 2.273 RESID 28 (S): CB 65.830 65.830 64.885 0.945 RESID 29 (S): N 121.670 121.670 124.747 -3.077 RESID 29 (S): CA 61.900 61.900 61.437 0.463 RESID 29 (S): CB 63.720 63.720 63.626 0.095 RESID 30 (H): CA 56.630 56.630 56.093 0.538 RESID 31 (V): N 127.450 127.450 125.888 1.562 RESID 31 (V): C 173.480 173.480 173.225 0.255 RESID 31 (V): CA 60.330 60.330 60.630 -0.300 RESID 31 (V): CB 36.540 36.540 36.666 -0.126 RESID 32 (A): N 125.580 125.580 126.364 -0.784 RESID 32 (A): C 175.260 175.260 175.197 0.063 RESID 32 (A): CA 50.810 50.810 49.749 1.061 RESID 32 (A): CB 23.020 23.020 22.962 0.058 RESID 33 (F): N 123.530 123.530 122.493 1.037 RESID 33 (F): C 174.210 174.210 173.546 0.664 RESID 33 (F): CA 56.050 56.050 57.060 -1.010 RESID 33 (F): CB 41.020 41.020 41.980 -0.960 RESID 34 (Y): N 130.040 130.040 125.950 4.090 RESID 34 (Y): C 173.300 173.300 175.146 -1.846 RESID 34 (Y): CA 57.500 57.500 57.017 0.483 RESID 34 (Y): CB 44.150 44.150 43.059 1.091 RESID 35 (T): N 109.080 109.080 118.136 -9.056 RESID 35 (T): C 172.150 172.150 172.635 -0.485 RESID 35 (T): CA 59.670 59.670 61.455 -1.785 RESID 35 (T): CB 70.820 70.820 71.629 -0.809 RESID 36 (F): N 126.090 126.090 125.191 0.899 RESID 36 (F): C 173.570 173.570 173.651 -0.081 RESID 36 (F): CA 57.910 57.910 56.222 1.688 RESID 36 (F): CB 38.770 38.770 41.439 -2.669 RESID 37 (N): N 128.500 128.500 125.742 2.758 RESID 37 (N): C 175.280 175.280 174.753 0.527 RESID 37 (N): CA 51.530 51.530 51.805 -0.275 RESID 37 (N): CB 37.730 37.730 39.176 -1.446 RESID 38 (S): N 121.880 121.880 122.053 -0.173 RESID 38 (S): CB 63.050 63.050 63.435 -0.385 RESID 39 (S): C 175.410 175.410 175.605 -0.195 RESID 39 (S): CA 61.020 61.020 61.143 -0.123 RESID 39 (S): CB 62.700 62.700 63.328 -0.628 RESID 40 (Q): N 117.370 117.370 118.898 -1.528 RESID 40 (Q): C 174.910 174.910 175.853 -0.943 RESID 40 (Q): CA 54.800 54.800 55.687 -0.887 RESID 40 (Q): CB 29.810 29.810 29.537 0.273 RESID 41 (N): N 118.400 118.400 116.414 1.986 RESID 41 (N): C 173.240 173.240 173.433 -0.193 RESID 41 (N): CA 54.200 54.200 54.078 0.122 RESID 41 (N): CB 37.640 37.640 37.722 -0.082 RESID 42 (E): N 112.910 112.910 117.369 -4.459 RESID 42 (E): C 174.620 174.620 174.466 0.154 RESID 42 (E): CA 54.110 54.110 54.643 -0.533 RESID 42 (E): CB 34.450 34.450 32.761 1.689 RESID 43 (W): N 123.140 123.140 122.365 0.775 RESID 43 (W): C 175.850 175.850 176.721 -0.871 RESID 43 (W): CA 57.640 57.640 57.425 0.215 RESID 43 (W): CB 31.610 31.610 30.754 0.856 RESID 44 (E): N 120.660 120.660 122.804 -2.144 RESID 44 (E): C 175.030 175.030 175.409 -0.379 RESID 44 (E): CA 55.120 55.120 55.102 0.018 RESID 44 (E): CB 32.110 32.110 33.128 -1.018 RESID 45 (K): N 123.100 123.100 126.855 -3.755 RESID 45 (K): C 176.810 176.810 176.614 0.196 RESID 45 (K): CA 56.960 56.960 56.644 0.316 RESID 45 (K): CB 33.340 33.340 32.987 0.353 RESID 46 (T): N 114.570 114.570 118.376 -3.806 RESID 46 (T): C 174.130 174.130 174.389 -0.259 RESID 46 (T): CA 61.720 61.720 60.775 0.945 RESID 46 (T): CB 71.720 71.720 69.652 2.068 RESID 47 (D): N 118.590 118.590 117.890 0.700 RESID 47 (D): C 174.390 174.390 175.412 -1.022 RESID 47 (D): CA 53.910 53.910 54.004 -0.094 RESID 47 (D): CB 39.870 39.870 39.863 0.007 RESID 48 (V): N 118.730 118.730 121.595 -2.865 RESID 48 (V): C 174.840 174.840 173.837 1.003 RESID 48 (V): CA 62.360 62.360 62.113 0.247 RESID 48 (V): CB 32.390 32.390 32.148 0.242 RESID 49 (E): N 127.180 127.180 128.464 -1.284 RESID 49 (E): C 174.140 174.140 175.247 -1.107 RESID 49 (E): CA 55.230 55.230 55.099 0.131 RESID 49 (E): CB 32.870 32.870 32.408 0.462 RESID 50 (G): N 110.640 110.640 112.129 -1.489 RESID 50 (G): C 171.360 171.360 171.918 -0.558 RESID 50 (G): CA 45.720 45.720 45.045 0.675 RESID 51 (A): N 124.800 124.800 121.715 3.085 RESID 51 (A): C 174.220 174.220 175.755 -1.535 RESID 51 (A): CA 52.670 52.670 51.186 1.484 RESID 51 (A): CB 20.270 20.270 20.525 -0.255 RESID 52 (F): N 123.680 123.680 125.629 -1.949 RESID 52 (F): C 173.650 173.650 173.413 0.237 RESID 52 (F): CA 55.920 55.920 56.381 -0.461 RESID 52 (F): CB 43.700 43.700 41.342 2.358 RESID 53 (F): N 123.690 123.690 126.270 -2.580 RESID 53 (F): C 174.760 174.760 174.110 0.650 RESID 53 (F): CA 56.520 56.520 55.621 0.899 RESID 53 (F): CB 43.420 43.420 43.701 -0.281 RESID 54 (I): N 119.970 119.970 121.364 -1.394 RESID 54 (I): C 175.240 175.240 174.746 0.494 RESID 54 (I): CA 59.490 59.490 60.873 -1.383 RESID 54 (I): CB 38.890 38.890 39.514 -0.624 RESID 55 (Y): N 125.670 125.670 126.740 -1.070 RESID 55 (Y): C 170.980 170.980 174.910 -3.930 RESID 55 (Y): CA 55.320 55.320 54.491 0.829 RESID 55 (Y): CB 41.980 41.980 39.876 2.104 RESID 56 (H): N 121.710 121.710 122.806 -1.096 RESID 56 (H): C 175.000 175.000 173.392 1.608 RESID 56 (H): CA 52.730 52.730 54.661 -1.931 RESID 56 (H): CB 33.300 33.300 33.512 -0.212 RESID 57 (R): N 126.870 126.870 124.749 2.121 RESID 57 (R): C 174.770 174.770 174.038 0.732 RESID 57 (R): CA 55.030 55.030 54.620 0.410 RESID 57 (R): CB 35.090 35.090 33.339 1.751 RESID 58 (N): N 115.660 115.660 120.399 -4.739 RESID 58 (N): C 173.540 173.540 174.106 -0.566 RESID 58 (N): CA 52.770 52.770 53.301 -0.531 RESID 58 (N): CB 39.180 39.180 37.333 1.847 RESID 59 (A): N 120.190 120.190 121.431 -1.241 RESID 59 (A): C 173.000 173.000 174.932 -1.932 RESID 59 (A): CA 50.340 50.340 50.955 -0.615 RESID 59 (A): CB 21.880 21.880 21.105 0.775 RESID 60 (E): N 117.270 117.270 119.861 -2.591 RESID 60 (E): CA 54.510 54.510 54.857 -0.347 RESID 60 (E): CB 29.670 29.670 29.302 0.368 RESID 61 (P): CA 62.060 62.060 62.513 -0.453 RESID 61 (P): CB 33.630 33.630 32.429 1.201 RESID 62 (F): N 120.680 120.680 119.182 1.498 RESID 62 (F): C 174.840 174.840 175.534 -0.694 RESID 62 (F): CA 60.780 60.780 61.634 -0.854 RESID 62 (F): CB 39.220 39.220 39.790 -0.570 RESID 63 (H): N 115.820 115.820 112.905 2.915 RESID 63 (H): C 174.540 174.540 173.887 0.653 RESID 63 (H): CA 55.990 55.990 55.575 0.415 RESID 63 (H): CB 34.330 34.330 33.564 0.766 RESID 64 (S): N 114.040 114.040 116.524 -2.484 RESID 64 (S): C 169.620 169.620 172.300 -2.680 RESID 64 (S): CA 55.980 55.980 57.521 -1.541 RESID 64 (S): CB 66.770 66.770 65.486 1.284 RESID 65 (I): N 125.090 125.090 122.881 2.209 RESID 65 (I): C 174.630 174.630 173.920 0.710 RESID 65 (I): CA 60.220 60.220 60.648 -0.428 RESID 65 (I): CB 40.590 40.590 40.515 0.075 RESID 66 (F): N 127.730 127.730 126.737 0.993 RESID 66 (F): C 174.680 174.680 172.921 1.759 RESID 66 (F): CA 55.300 55.300 55.645 -0.345 RESID 66 (F): CB 45.030 45.030 43.036 1.994 RESID 67 (I): N 124.780 124.780 124.569 0.211 RESID 67 (I): C 174.180 174.180 173.752 0.428 RESID 67 (I): CA 59.670 59.670 59.750 -0.080 RESID 67 (I): CB 40.720 40.720 41.560 -0.840 RESID 68 (N): N 124.620 124.620 124.932 -0.312 RESID 68 (N): C 174.260 174.260 174.075 0.185 RESID 68 (N): CA 51.070 51.070 51.984 -0.914 RESID 68 (N): CB 39.000 39.000 39.516 -0.515 RESID 69 (N): N 124.120 124.120 125.455 -1.335 RESID 69 (N): C 175.740 175.740 176.058 -0.318 RESID 69 (N): CA 53.200 53.200 52.909 0.291 RESID 69 (N): CB 39.520 39.520 38.694 0.826 RESID 70 (R): N 123.310 123.310 126.198 -2.888 RESID 70 (R): CA 56.960 56.960 59.153 -2.193 RESID 70 (R): CB 31.060 31.060 30.498 0.562 RESID 73 (T): C 175.310 175.310 173.304 2.006 RESID 73 (T): CA 62.320 62.320 64.099 -1.779 RESID 73 (T): CB 69.070 69.070 66.601 2.469 RESID 74 (T): N 119.010 119.010 115.560 3.450 RESID 74 (T): C 173.810 173.810 173.315 0.495 RESID 74 (T): CA 62.700 62.700 61.323 1.377 RESID 74 (T): CB 69.750 69.750 72.128 -2.378 RESID 75 (S): N 120.750 120.750 118.848 1.902 RESID 75 (S): C 172.250 172.250 173.551 -1.301 RESID 75 (S): CA 58.300 58.300 57.797 0.503 RESID 75 (S): CB 65.290 65.290 64.271 1.019 RESID 76 (F): N 122.090 122.090 128.176 -6.086 RESID 76 (F): C 172.040 172.040 172.720 -0.680 RESID 76 (F): CA 57.780 57.780 57.374 0.406 RESID 76 (F): CB 43.300 43.300 42.065 1.235 RESID 77 (V): N 124.490 124.490 126.305 -1.815 RESID 77 (V): C 174.390 174.390 174.277 0.113 RESID 77 (V): CA 59.740 59.740 60.364 -0.624 RESID 77 (V): CB 35.610 35.610 34.925 0.685 RESID 78 (E): N 125.760 125.760 125.623 0.137 RESID 78 (E): CA 52.120 52.120 53.082 -0.962 RESID 78 (E): CB 33.790 33.790 33.225 0.565 RESID 79 (P): CA 62.770 62.770 62.370 0.400 RESID 79 (P): CB 32.560 32.560 32.797 -0.237 RESID 80 (I): N 123.190 123.190 123.101 0.089 RESID 80 (I): C 174.250 174.250 175.822 -1.572 RESID 80 (I): CA 61.420 61.420 61.648 -0.228 RESID 80 (I): CB 36.640 36.640 38.729 -2.089 RESID 81 (T): N 115.840 115.840 118.018 -2.178 RESID 81 (T): C 174.140 174.140 175.219 -1.079 RESID 81 (T): CA 59.500 59.500 60.566 -1.066 RESID 81 (T): CB 71.030 71.030 71.770 -0.740 RESID 82 (G): N 128.890 128.890 109.302 19.588 RESID 82 (G): C 176.630 176.630 174.560 2.070 RESID 82 (G): CA 46.420 46.420 45.032 1.388 RESID 83 (S): N 113.780 113.780 115.727 -1.947 RESID 83 (S): C 173.410 173.410 174.931 -1.521 RESID 83 (S): CA 57.840 57.840 58.147 -0.307 RESID 83 (S): CB 63.480 63.480 64.276 -0.796 RESID 84 (L): N 123.770 123.770 124.593 -0.823 RESID 84 (L): C 175.350 175.350 176.582 -1.232 RESID 84 (L): CA 56.130 56.130 55.722 0.408 RESID 84 (L): CB 42.690 42.690 42.007 0.683 RESID 85 (E): N 124.380 124.380 124.113 0.267 RESID 85 (E): C 174.280 174.280 174.877 -0.597 RESID 85 (E): CA 54.870 54.870 55.312 -0.442 RESID 85 (E): CB 33.420 33.420 32.093 1.327 RESID 86 (L): N 121.400 121.400 124.709 -3.309 RESID 86 (L): C 177.240 177.240 176.854 0.386 RESID 86 (L): CA 54.490 54.490 53.765 0.725 RESID 86 (L): CB 46.120 46.120 44.616 1.504 RESID 87 (Q): N 121.690 121.690 119.567 2.123 RESID 87 (Q): C 173.460 173.460 173.989 -0.529 RESID 87 (Q): CA 56.080 56.080 54.661 1.419 RESID 87 (Q): CB 31.770 31.770 33.077 -1.307 RESID 88 (S): N 120.000 120.000 117.357 2.643 RESID 88 (S): C 174.930 174.930 173.743 1.187 RESID 88 (S): CA 57.540 57.540 57.586 -0.046 RESID 88 (S): CB 63.750 63.750 63.053 0.697 RESID 89 (Q): N 129.170 129.170 127.057 2.113 RESID 89 (Q): CA 53.620 53.620 52.578 1.042 RESID 89 (Q): CB 29.500 29.500 29.715 -0.215 RESID 93 (L): C 173.810 173.810 174.459 -0.649 RESID 93 (L): CA 53.890 53.890 53.861 0.029 RESID 93 (L): CB 45.790 45.790 45.410 0.380 RESID 94 (L): N 125.950 125.950 128.010 -2.060 RESID 94 (L): C 175.680 175.680 174.258 1.422 RESID 94 (L): CA 54.970 54.970 53.855 1.115 RESID 94 (L): CB 44.280 44.280 46.186 -1.906 RESID 95 (Y): N 118.250 118.250 121.150 -2.900 RESID 95 (Y): C 171.830 171.830 173.361 -1.531 RESID 95 (Y): CA 57.120 57.120 55.610 1.510 RESID 95 (Y): CB 41.610 41.610 41.459 0.152 RESID 96 (R): N 114.570 114.570 119.617 -5.047 RESID 96 (R): CA 53.200 53.200 54.879 -1.679 RESID 96 (R): CB 32.980 32.980 33.185 -0.205 RESID 99 (R): C 175.470 175.470 175.518 -0.048 RESID 99 (R): CB 29.380 29.380 28.340 1.040 RESID 100 (S): N 110.460 110.460 109.226 1.234 RESID 100 (S): C 173.620 173.620 173.689 -0.069 RESID 100 (S): CA 59.570 59.570 59.510 0.060 RESID 100 (S): CB 62.640 62.640 62.505 0.135 RESID 101 (R): N 119.500 119.500 119.384 0.116 RESID 101 (R): C 174.900 174.900 174.450 0.450 RESID 101 (R): CA 55.510 55.510 54.193 1.317 RESID 101 (R): CB 30.470 30.470 31.693 -1.223 RESID 102 (I): N 124.730 124.730 122.852 1.878 RESID 102 (I): C 175.360 175.360 174.759 0.601 RESID 102 (I): CA 61.670 61.670 60.690 0.980 RESID 102 (I): CB 38.730 38.730 39.355 -0.625 RESID 103 (R): N 130.770 130.770 125.072 5.698 RESID 103 (R): C 173.480 173.480 174.289 -0.809 RESID 103 (R): CA 54.830 54.830 54.122 0.708 RESID 103 (R): CB 36.290 36.290 34.757 1.534 RESID 104 (G): N 128.260 128.260 107.438 20.822 RESID 104 (G): C 170.890 170.890 171.344 -0.454 RESID 104 (G): CA 46.440 46.440 43.813 2.627 RESID 105 (F): N 118.120 118.120 117.736 0.384 RESID 105 (F): C 173.920 173.920 173.621 0.299 RESID 105 (F): CA 54.660 54.660 56.346 -1.686 RESID 105 (F): CB 43.220 43.220 43.696 -0.476 RESID 106 (W): N 124.290 124.290 124.407 -0.117 RESID 106 (W): CA 56.410 56.410 56.587 -0.177 RESID 106 (W): CB 31.880 31.880 32.202 -0.322 RESID 110 (S): C 175.240 175.240 175.926 -0.686 RESID 110 (S): CA 62.920 62.920 61.097 1.823 RESID 110 (S): CB 64.980 64.980 63.335 1.645 RESID 111 (E): N 122.310 122.310 119.304 3.006 RESID 111 (E): C 179.150 179.150 178.496 0.654 RESID 111 (E): CA 59.540 59.540 59.424 0.116 RESID 111 (E): CB 28.570 28.570 29.196 -0.626 RESID 112 (E): N 118.920 118.920 120.360 -1.440 RESID 112 (E): C 176.360 176.360 178.408 -2.048 RESID 112 (E): CA 58.080 58.080 59.046 -0.966 RESID 112 (E): CB 30.240 30.240 29.496 0.744 RESID 113 (C): N 117.090 117.090 117.322 -0.232 RESID 113 (C): C 176.110 176.110 176.053 0.057 RESID 113 (C): CA 61.500 61.500 62.190 -0.690 RESID 113 (C): CB 26.800 26.800 26.722 0.078 RESID 114 (D): N 118.820 118.820 120.908 -2.088 RESID 114 (D): C 178.460 178.460 178.408 0.052 RESID 114 (D): CA 57.340 57.340 57.167 0.173 RESID 114 (D): CB 41.070 41.070 40.576 0.494 RESID 115 (R): N 120.870 120.870 119.107 1.763 RESID 115 (R): C 179.440 179.440 178.885 0.555 RESID 115 (R): CA 59.650 59.650 59.434 0.216 RESID 115 (R): CB 30.700 30.700 30.105 0.595 RESID 116 (I): N 119.500 119.500 119.158 0.342 RESID 116 (I): C 177.680 177.680 178.069 -0.389 RESID 116 (I): CA 61.940 61.940 63.456 -1.516 RESID 116 (I): CB 34.720 34.720 36.702 -1.982 RESID 117 (S): N 115.890 115.890 115.652 0.238 RESID 117 (S): C 176.720 176.720 176.969 -0.249 RESID 117 (S): CA 62.630 62.630 61.872 0.758 RESID 117 (S): CB 62.660 62.660 62.573 0.087 RESID 118 (G): N 130.780 130.780 110.284 20.496 RESID 118 (G): C 176.570 176.570 175.833 0.737 RESID 118 (G): CA 47.090 47.090 46.986 0.104 RESID 119 (L): N 124.450 124.450 122.549 1.901 RESID 119 (L): C 179.470 179.470 178.988 0.482 RESID 119 (L): CA 57.810 57.810 57.800 0.010 RESID 119 (L): CB 42.310 42.310 41.861 0.449 RESID 120 (V): N 119.140 119.140 118.982 0.158 RESID 120 (V): C 177.380 177.380 177.767 -0.387 RESID 120 (V): CA 67.430 67.430 67.075 0.355 RESID 120 (V): CB 30.870 30.870 31.411 -0.541 RESID 121 (N): N 116.650 116.650 118.673 -2.023 RESID 121 (N): C 178.330 178.330 177.599 0.731 RESID 121 (N): CA 56.670 56.670 57.040 -0.370 RESID 121 (N): CB 38.560 38.560 38.077 0.484 RESID 122 (G): N 129.450 129.450 108.659 20.791 RESID 122 (G): C 176.190 176.190 175.871 0.319 RESID 122 (G): CA 46.780 46.780 46.904 -0.124 RESID 123 (L): N 121.510 121.510 121.625 -0.115 RESID 123 (L): C 179.060 179.060 178.143 0.917 RESID 123 (L): CA 56.390 56.390 57.147 -0.757 RESID 123 (L): CB 41.590 41.590 41.836 -0.246 RESID 124 (L): N 119.080 119.080 115.973 3.107 RESID 124 (L): C 177.880 177.880 178.948 -1.068 RESID 124 (L): CA 56.280 56.280 57.067 -0.787 RESID 124 (L): CB 42.300 42.300 42.053 0.247 RESID 125 (K): N 118.600 118.600 116.929 1.671 RESID 125 (K): C 176.540 176.540 177.236 -0.696 RESID 125 (K): CA 56.470 56.470 57.687 -1.217 RESID 125 (K): CB 32.730 32.730 32.603 0.127 RESID 126 (S): N 116.570 116.570 116.313 0.257 RESID 126 (S): C 173.590 173.590 173.027 0.563 RESID 126 (S): CA 58.550 58.550 58.647 -0.097 RESID 126 (S): CB 63.880 63.880 63.898 -0.018 N HA C CA CB H RESID 3 (D): -2.455 ----- -0.114 2.152 -1.442 ----- RESID 4 (E): 1.976 ----- -0.976 -1.276 0.408 ----- RESID 5 (S): 0.780 ----- ----- -0.762 0.584 ----- RESID 6 (I): 2.872 ----- 0.292 -0.608 1.101 ----- RESID 7 (T): 0.810 ----- -1.007 -0.454 0.297 ----- RESID 8 (R): -0.206 ----- 0.234 0.712 0.533 ----- RESID 9 (M): 0.906 ----- 0.395 -1.184 -0.150 ----- RESID 10 (N): 1.590 ----- -1.124 -0.369 0.097 ----- RESID 11 (L): 0.309 ----- -0.249 -0.413 -0.531 ----- RESID 12 (A): -1.224 ----- 0.466 -0.238 -0.343 ----- RESID 13 (A): -1.075 ----- -0.252 0.191 -0.728 ----- RESID 14 (I): -1.758 ----- 0.447 -0.779 -0.137 ----- RESID 15 (K): 0.873 ----- -1.382 -0.956 0.988 ----- RESID 16 (K): -2.447 ----- -0.735 -0.124 0.168 ----- RESID 17 (I): -0.823 ----- -1.108 -1.157 -0.295 ----- RESID 18 (D): -2.548 ----- ----- -0.701 -1.278 ----- RESID 19 (P): ----- ----- ----- -0.468 0.248 ----- RESID 20 (Y): 1.682 ----- 0.777 2.920 0.352 ----- RESID 21 (A): -0.998 ----- -0.843 2.637 1.781 ----- RESID 22 (K): -3.574 ----- -1.044 -0.097 1.334 ----- RESID 23 (E): -1.470 ----- 0.054 0.559 0.555 ----- RESID 24 (I): 4.308 ----- -1.135 1.189 -0.837 ----- RESID 25 (V): 0.466 ----- -0.472 -0.582 0.493 ----- RESID 26 (D): 0.343 ----- -0.041 -0.395 0.106 ----- RESID 27 (S): -0.938 ----- -0.407 0.422 1.408 ----- RESID 28 (S): -6.172 ----- 0.735 2.273 0.945 ----- RESID 29 (S): -3.077 ----- ----- 0.463 0.095 ----- RESID 30 (H): ----- ----- ----- 0.538 ----- ----- RESID 31 (V): 1.562 ----- 0.255 -0.300 -0.126 ----- RESID 32 (A): -0.784 ----- 0.063 1.061 0.058 ----- RESID 33 (F): 1.037 ----- 0.664 -1.010 -0.960 ----- RESID 34 (Y): 4.090 ----- -1.846 0.483 1.091 ----- RESID 35 (T): -9.056 ----- -0.485 -1.785 -0.809 ----- RESID 36 (F): 0.899 ----- -0.081 1.688 -2.669 ----- RESID 37 (N): 2.758 ----- 0.527 -0.275 -1.446 ----- RESID 38 (S): -0.173 ----- ----- ----- -0.385 ----- RESID 39 (S): ----- ----- -0.195 -0.123 -0.628 ----- RESID 40 (Q): -1.528 ----- -0.943 -0.887 0.273 ----- RESID 41 (N): 1.986 ----- -0.193 0.122 -0.082 ----- RESID 42 (E): -4.459 ----- 0.154 -0.533 1.689 ----- RESID 43 (W): 0.775 ----- -0.871 0.215 0.856 ----- RESID 44 (E): -2.144 ----- -0.379 0.018 -1.018 ----- RESID 45 (K): -3.755 ----- 0.196 0.316 0.353 ----- RESID 46 (T): -3.806 ----- -0.259 0.945 2.068 ----- RESID 47 (D): 0.700 ----- -1.022 -0.094 0.007 ----- RESID 48 (V): -2.865 ----- 1.003 0.247 0.242 ----- RESID 49 (E): -1.284 ----- -1.107 0.131 0.462 ----- RESID 50 (G): -1.489 ----- -0.558 0.675 ----- ----- RESID 51 (A): 3.085 ----- -1.535 1.484 -0.255 ----- RESID 52 (F): -1.949 ----- 0.237 -0.461 2.358 ----- RESID 53 (F): -2.580 ----- 0.650 0.899 -0.281 ----- RESID 54 (I): -1.394 ----- 0.494 -1.383 -0.624 ----- RESID 55 (Y): -1.070 ----- -3.930 0.829 2.104 ----- RESID 56 (H): -1.096 ----- 1.608 -1.931 -0.212 ----- RESID 57 (R): 2.121 ----- 0.732 0.410 1.751 ----- RESID 58 (N): -4.739 ----- -0.566 -0.531 1.847 ----- RESID 59 (A): -1.241 ----- -1.932 -0.615 0.775 ----- RESID 60 (E): -2.591 ----- ----- -0.347 0.368 ----- RESID 61 (P): ----- ----- ----- -0.453 1.201 ----- RESID 62 (F): 1.498 ----- -0.694 -0.854 -0.570 ----- RESID 63 (H): 2.915 ----- 0.653 0.415 0.766 ----- RESID 64 (S): -2.484 ----- -2.680 -1.541 1.284 ----- RESID 65 (I): 2.209 ----- 0.710 -0.428 0.075 ----- RESID 66 (F): 0.993 ----- 1.759 -0.345 1.994 ----- RESID 67 (I): 0.211 ----- 0.428 -0.080 -0.840 ----- RESID 68 (N): -0.312 ----- 0.185 -0.914 -0.515 ----- RESID 69 (N): -1.335 ----- -0.318 0.291 0.826 ----- RESID 70 (R): -2.888 ----- ----- -2.193 0.562 ----- RESID 73 (T): ----- ----- 2.006 -1.779 2.469 ----- RESID 74 (T): 3.450 ----- 0.495 1.377 -2.378 ----- RESID 75 (S): 1.902 ----- -1.301 0.503 1.019 ----- RESID 76 (F): -6.086 ----- -0.680 0.406 1.235 ----- RESID 77 (V): -1.815 ----- 0.113 -0.624 0.685 ----- RESID 78 (E): 0.137 ----- ----- -0.962 0.565 ----- RESID 79 (P): ----- ----- ----- 0.400 -0.237 ----- RESID 80 (I): 0.089 ----- -1.572 -0.228 -2.089 ----- RESID 81 (T): -2.178 ----- -1.079 -1.066 -0.740 ----- RESID 82 (G): 19.588 ----- 2.070 1.388 ----- ----- RESID 83 (S): -1.947 ----- -1.521 -0.307 -0.796 ----- RESID 84 (L): -0.823 ----- -1.232 0.408 0.683 ----- RESID 85 (E): 0.267 ----- -0.597 -0.442 1.327 ----- RESID 86 (L): -3.309 ----- 0.386 0.725 1.504 ----- RESID 87 (Q): 2.123 ----- -0.529 1.419 -1.307 ----- RESID 88 (S): 2.643 ----- 1.187 -0.046 0.697 ----- RESID 89 (Q): 2.113 ----- ----- 1.042 -0.215 ----- RESID 93 (L): ----- ----- -0.649 0.029 0.380 ----- RESID 94 (L): -2.060 ----- 1.422 1.115 -1.906 ----- RESID 95 (Y): -2.900 ----- -1.531 1.510 0.152 ----- RESID 96 (R): -5.047 ----- ----- -1.679 -0.205 ----- RESID 99 (R): ----- ----- -0.048 ----- 1.040 ----- RESID 100 (S): 1.234 ----- -0.069 0.060 0.135 ----- RESID 101 (R): 0.116 ----- 0.450 1.317 -1.223 ----- RESID 102 (I): 1.878 ----- 0.601 0.980 -0.625 ----- RESID 103 (R): 5.698 ----- -0.809 0.708 1.534 ----- RESID 104 (G): 20.822 ----- -0.454 2.627 ----- ----- RESID 105 (F): 0.384 ----- 0.299 -1.686 -0.476 ----- RESID 106 (W): -0.117 ----- ----- -0.177 -0.322 ----- RESID 110 (S): ----- ----- -0.686 1.823 1.645 ----- RESID 111 (E): 3.006 ----- 0.654 0.116 -0.626 ----- RESID 112 (E): -1.440 ----- -2.048 -0.966 0.744 ----- RESID 113 (C): -0.232 ----- 0.057 -0.690 0.078 ----- RESID 114 (D): -2.088 ----- 0.052 0.173 0.494 ----- RESID 115 (R): 1.763 ----- 0.555 0.216 0.595 ----- RESID 116 (I): 0.342 ----- -0.389 -1.516 -1.982 ----- RESID 117 (S): 0.238 ----- -0.249 0.758 0.087 ----- RESID 118 (G): 20.496 ----- 0.737 0.104 ----- ----- RESID 119 (L): 1.901 ----- 0.482 0.010 0.449 ----- RESID 120 (V): 0.158 ----- -0.387 0.355 -0.541 ----- RESID 121 (N): -2.023 ----- 0.731 -0.370 0.484 ----- RESID 122 (G): 20.791 ----- 0.319 -0.124 ----- ----- RESID 123 (L): -0.115 ----- 0.917 -0.757 -0.246 ----- RESID 124 (L): 3.107 ----- -1.068 -0.787 0.247 ----- RESID 125 (K): 1.671 ----- -0.696 -1.217 0.127 ----- RESID 126 (S): 0.257 ----- 0.563 -0.097 -0.018 ----- DATA CS_STAT_INFO N RMS: 4.639 ppm Count: 106 Average Difference: -0.413 +/- 4.643 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 101 Average Difference: 0.190 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 113 Average Difference: -0.011 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 109 Average Difference: -0.178 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 126.021 -2.061 RESID 2 (A): C 177.620 177.620 175.593 2.027 RESID 2 (A): CA 52.910 52.910 51.673 1.237 RESID 2 (A): CB 19.050 19.050 20.396 -1.346 RESID 3 (D): N 119.570 119.570 124.137 -4.567 RESID 3 (D): C 177.150 177.150 176.287 0.863 RESID 3 (D): CA 54.800 54.800 53.727 1.073 RESID 3 (D): CB 41.610 41.610 41.539 0.071 RESID 4 (E): N 123.110 123.110 126.943 -3.833 RESID 4 (E): C 177.710 177.710 178.009 -0.299 RESID 4 (E): CA 58.390 58.390 59.008 -0.618 RESID 4 (E): CB 29.800 29.800 30.152 -0.352 RESID 5 (S): N 116.020 116.020 114.491 1.529 RESID 5 (S): CA 60.870 60.870 61.119 -0.249 RESID 5 (S): CB 62.940 62.940 62.709 0.231 RESID 6 (I): N 123.790 123.790 120.093 3.697 RESID 6 (I): C 178.180 178.180 177.998 0.182 RESID 6 (I): CA 63.670 63.670 63.785 -0.115 RESID 6 (I): CB 37.660 37.660 36.675 0.985 RESID 7 (T): N 117.450 117.450 117.283 0.167 RESID 7 (T): C 176.030 176.030 177.023 -0.993 RESID 7 (T): CA 66.370 66.370 66.926 -0.556 RESID 7 (T): CB 68.640 68.640 68.678 -0.038 RESID 8 (R): N 120.770 120.770 121.306 -0.536 RESID 8 (R): C 179.040 179.040 178.812 0.228 RESID 8 (R): CA 59.390 59.390 59.621 -0.231 RESID 8 (R): CB 29.990 29.990 30.045 -0.055 RESID 9 (M): N 119.840 119.840 118.385 1.455 RESID 9 (M): C 178.760 178.760 178.289 0.471 RESID 9 (M): CA 58.240 58.240 59.363 -1.123 RESID 9 (M): CB 31.970 31.970 32.221 -0.251 RESID 10 (N): N 120.190 120.190 118.915 1.275 RESID 10 (N): C 176.660 176.660 177.680 -1.020 RESID 10 (N): CA 55.640 55.640 56.244 -0.604 RESID 10 (N): CB 38.310 38.310 38.474 -0.164 RESID 11 (L): N 121.490 121.490 120.747 0.743 RESID 11 (L): C 177.690 177.690 177.854 -0.164 RESID 11 (L): CA 57.390 57.390 57.718 -0.328 RESID 11 (L): CB 40.980 40.980 41.562 -0.582 RESID 12 (A): N 120.380 120.380 121.666 -1.286 RESID 12 (A): C 179.910 179.910 179.465 0.445 RESID 12 (A): CA 54.890 54.890 55.128 -0.238 RESID 12 (A): CB 17.560 17.560 17.921 -0.361 RESID 13 (A): N 119.960 119.960 121.068 -1.108 RESID 13 (A): C 179.740 179.740 180.020 -0.280 RESID 13 (A): CA 54.830 54.830 54.650 0.180 RESID 13 (A): CB 17.520 17.520 18.257 -0.737 RESID 14 (I): N 118.040 118.040 119.871 -1.831 RESID 14 (I): C 178.220 178.220 177.809 0.411 RESID 14 (I): CA 64.360 64.360 65.151 -0.791 RESID 14 (I): CB 37.140 37.140 37.367 -0.227 RESID 15 (K): N 118.740 118.740 117.573 1.167 RESID 15 (K): C 177.440 177.440 178.509 -1.069 RESID 15 (K): CA 57.820 57.820 58.522 -0.702 RESID 15 (K): CB 32.890 32.890 31.872 1.018 RESID 16 (K): N 115.750 115.750 118.781 -3.031 RESID 16 (K): C 177.060 177.060 177.491 -0.431 RESID 16 (K): CA 58.560 58.560 58.582 -0.022 RESID 16 (K): CB 32.590 32.590 32.368 0.222 RESID 17 (I): N 115.830 115.830 116.408 -0.578 RESID 17 (I): C 175.500 175.500 175.965 -0.465 RESID 17 (I): CA 60.440 60.440 61.540 -1.100 RESID 17 (I): CB 38.960 38.960 39.114 -0.154 RESID 18 (D): N 119.320 119.320 120.399 -1.079 RESID 18 (D): CA 49.740 49.740 50.326 -0.586 RESID 18 (D): CB 40.710 40.710 40.949 -0.239 RESID 19 (P): CA 63.600 63.600 64.286 -0.686 RESID 19 (P): CB 32.010 32.010 31.663 0.347 RESID 20 (Y): N 115.540 115.540 114.687 0.853 RESID 20 (Y): C 175.350 175.350 174.649 0.701 RESID 20 (Y): CA 57.810 57.810 54.851 2.959 RESID 20 (Y): CB 37.140 37.140 36.629 0.511 RESID 21 (A): N 122.720 122.720 122.247 0.473 RESID 21 (A): C 175.410 175.410 177.130 -1.720 RESID 21 (A): CA 54.330 54.330 52.337 1.994 RESID 21 (A): CB 20.690 20.690 18.850 1.840 RESID 22 (K): N 121.370 121.370 123.978 -2.608 RESID 22 (K): C 175.400 175.400 176.948 -1.548 RESID 22 (K): CA 56.820 56.820 56.855 -0.035 RESID 22 (K): CB 35.860 35.860 33.666 2.194 RESID 23 (E): N 113.820 113.820 117.163 -3.343 RESID 23 (E): C 174.470 174.470 174.350 0.120 RESID 23 (E): CA 55.330 55.330 55.015 0.315 RESID 23 (E): CB 33.040 33.040 32.818 0.222 RESID 24 (I): N 125.650 125.650 121.954 3.696 RESID 24 (I): C 175.360 175.360 176.442 -1.082 RESID 24 (I): CA 62.770 62.770 61.452 1.318 RESID 24 (I): CB 38.610 38.610 39.347 -0.737 RESID 25 (V): N 127.290 127.290 127.036 0.254 RESID 25 (V): C 175.240 175.240 175.758 -0.518 RESID 25 (V): CA 63.620 63.620 64.063 -0.443 RESID 25 (V): CB 33.340 33.340 32.599 0.741 RESID 26 (D): N 117.410 117.410 117.053 0.357 RESID 26 (D): C 174.000 174.000 174.142 -0.142 RESID 26 (D): CA 53.030 53.030 53.616 -0.586 RESID 26 (D): CB 44.710 44.710 44.239 0.471 RESID 27 (S): N 115.600 115.600 116.504 -0.904 RESID 27 (S): C 172.420 172.420 172.269 0.151 RESID 27 (S): CA 57.200 57.200 56.827 0.373 RESID 27 (S): CB 67.230 67.230 65.769 1.461 RESID 28 (S): N 113.820 113.820 118.585 -4.765 RESID 28 (S): C 176.140 176.140 175.894 0.246 RESID 28 (S): CA 57.840 57.840 55.865 1.975 RESID 28 (S): CB 65.830 65.830 65.030 0.800 RESID 29 (S): N 121.670 121.670 124.517 -2.847 RESID 29 (S): CA 61.900 61.900 61.789 0.111 RESID 29 (S): CB 63.720 63.720 63.618 0.102 RESID 30 (H): CA 56.630 56.630 55.793 0.837 RESID 31 (V): N 127.450 127.450 126.263 1.187 RESID 31 (V): C 173.480 173.480 173.350 0.130 RESID 31 (V): CA 60.330 60.330 60.954 -0.624 RESID 31 (V): CB 36.540 36.540 36.590 -0.050 RESID 32 (A): N 125.580 125.580 126.789 -1.209 RESID 32 (A): C 175.260 175.260 175.095 0.165 RESID 32 (A): CA 50.810 50.810 49.877 0.933 RESID 32 (A): CB 23.020 23.020 23.018 0.002 RESID 33 (F): N 123.530 123.530 122.374 1.156 RESID 33 (F): C 174.210 174.210 173.720 0.490 RESID 33 (F): CA 56.050 56.050 56.769 -0.719 RESID 33 (F): CB 41.020 41.020 41.808 -0.788 RESID 34 (Y): N 130.040 130.040 126.770 3.270 RESID 34 (Y): C 173.300 173.300 174.887 -1.587 RESID 34 (Y): CA 57.500 57.500 57.154 0.346 RESID 34 (Y): CB 44.150 44.150 43.137 1.013 RESID 35 (T): N 109.080 109.080 118.202 -9.122 RESID 35 (T): C 172.150 172.150 172.529 -0.379 RESID 35 (T): CA 59.670 59.670 61.388 -1.718 RESID 35 (T): CB 70.820 70.820 71.602 -0.782 RESID 36 (F): N 126.090 126.090 125.389 0.701 RESID 36 (F): C 173.570 173.570 173.532 0.038 RESID 36 (F): CA 57.910 57.910 56.145 1.765 RESID 36 (F): CB 38.770 38.770 41.223 -2.453 RESID 37 (N): N 128.500 128.500 124.899 3.601 RESID 37 (N): C 175.280 175.280 175.375 -0.095 RESID 37 (N): CA 51.530 51.530 51.026 0.504 RESID 37 (N): CB 37.730 37.730 39.075 -1.345 RESID 38 (S): N 121.880 121.880 121.807 0.073 RESID 38 (S): CB 63.050 63.050 63.026 0.024 RESID 39 (S): C 175.410 175.410 176.009 -0.599 RESID 39 (S): CA 61.020 61.020 60.928 0.092 RESID 39 (S): CB 62.700 62.700 63.422 -0.722 RESID 40 (Q): N 117.370 117.370 117.942 -0.572 RESID 40 (Q): C 174.910 174.910 176.241 -1.331 RESID 40 (Q): CA 54.800 54.800 55.457 -0.657 RESID 40 (Q): CB 29.810 29.810 29.615 0.195 RESID 41 (N): N 118.400 118.400 117.570 0.830 RESID 41 (N): C 173.240 173.240 173.385 -0.145 RESID 41 (N): CA 54.200 54.200 53.964 0.236 RESID 41 (N): CB 37.640 37.640 37.837 -0.198 RESID 42 (E): N 112.910 112.910 117.358 -4.448 RESID 42 (E): C 174.620 174.620 174.436 0.184 RESID 42 (E): CA 54.110 54.110 54.705 -0.595 RESID 42 (E): CB 34.450 34.450 32.759 1.691 RESID 43 (W): N 123.140 123.140 122.490 0.650 RESID 43 (W): C 175.850 175.850 176.454 -0.604 RESID 43 (W): CA 57.640 57.640 57.297 0.343 RESID 43 (W): CB 31.610 31.610 30.769 0.841 RESID 44 (E): N 120.660 120.660 123.768 -3.108 RESID 44 (E): C 175.030 175.030 175.519 -0.489 RESID 44 (E): CA 55.120 55.120 54.718 0.402 RESID 44 (E): CB 32.110 32.110 33.176 -1.066 RESID 45 (K): N 123.100 123.100 125.819 -2.719 RESID 45 (K): C 176.810 176.810 176.601 0.209 RESID 45 (K): CA 56.960 56.960 56.042 0.918 RESID 45 (K): CB 33.340 33.340 32.628 0.712 RESID 46 (T): N 114.570 114.570 114.908 -0.338 RESID 46 (T): C 174.130 174.130 174.473 -0.343 RESID 46 (T): CA 61.720 61.720 60.680 1.040 RESID 46 (T): CB 71.720 71.720 69.913 1.807 RESID 47 (D): N 118.590 118.590 119.962 -1.372 RESID 47 (D): C 174.390 174.390 175.192 -0.802 RESID 47 (D): CA 53.910 53.910 54.632 -0.722 RESID 47 (D): CB 39.870 39.870 40.024 -0.154 RESID 48 (V): N 118.730 118.730 120.848 -2.118 RESID 48 (V): C 174.840 174.840 173.736 1.104 RESID 48 (V): CA 62.360 62.360 61.610 0.750 RESID 48 (V): CB 32.390 32.390 32.203 0.187 RESID 49 (E): N 127.180 127.180 128.338 -1.158 RESID 49 (E): C 174.140 174.140 175.256 -1.116 RESID 49 (E): CA 55.230 55.230 55.145 0.085 RESID 49 (E): CB 32.870 32.870 32.501 0.369 RESID 50 (G): N 110.640 110.640 112.103 -1.463 RESID 50 (G): C 171.360 171.360 171.930 -0.570 RESID 50 (G): CA 45.720 45.720 45.052 0.668 RESID 51 (A): N 124.800 124.800 121.727 3.073 RESID 51 (A): C 174.220 174.220 175.751 -1.531 RESID 51 (A): CA 52.670 52.670 51.220 1.450 RESID 51 (A): CB 20.270 20.270 20.474 -0.204 RESID 52 (F): N 123.680 123.680 125.752 -2.072 RESID 52 (F): C 173.650 173.650 173.403 0.247 RESID 52 (F): CA 55.920 55.920 56.361 -0.441 RESID 52 (F): CB 43.700 43.700 41.379 2.321 RESID 53 (F): N 123.690 123.690 126.486 -2.796 RESID 53 (F): C 174.760 174.760 174.145 0.615 RESID 53 (F): CA 56.520 56.520 55.688 0.832 RESID 53 (F): CB 43.420 43.420 43.673 -0.254 RESID 54 (I): N 119.970 119.970 121.457 -1.487 RESID 54 (I): C 175.240 175.240 174.840 0.400 RESID 54 (I): CA 59.490 59.490 60.858 -1.367 RESID 54 (I): CB 38.890 38.890 39.542 -0.652 RESID 55 (Y): N 125.670 125.670 126.585 -0.915 RESID 55 (Y): C 170.980 170.980 174.943 -3.963 RESID 55 (Y): CA 55.320 55.320 54.463 0.857 RESID 55 (Y): CB 41.980 41.980 39.914 2.066 RESID 56 (H): N 121.710 121.710 122.636 -0.926 RESID 56 (H): C 175.000 175.000 173.353 1.647 RESID 56 (H): CA 52.730 52.730 54.607 -1.877 RESID 56 (H): CB 33.300 33.300 33.658 -0.359 RESID 57 (R): N 126.870 126.870 124.621 2.249 RESID 57 (R): C 174.770 174.770 173.984 0.786 RESID 57 (R): CA 55.030 55.030 54.951 0.079 RESID 57 (R): CB 35.090 35.090 33.709 1.381 RESID 58 (N): N 115.660 115.660 120.111 -4.451 RESID 58 (N): C 173.540 173.540 174.049 -0.509 RESID 58 (N): CA 52.770 52.770 53.870 -1.100 RESID 58 (N): CB 39.180 39.180 38.098 1.082 RESID 59 (A): N 120.190 120.190 121.173 -0.983 RESID 59 (A): C 173.000 173.000 174.983 -1.983 RESID 59 (A): CA 50.340 50.340 50.723 -0.383 RESID 59 (A): CB 21.880 21.880 21.145 0.735 RESID 60 (E): N 117.270 117.270 120.213 -2.943 RESID 60 (E): CA 54.510 54.510 53.941 0.570 RESID 60 (E): CB 29.670 29.670 30.339 -0.669 RESID 61 (P): CA 62.060 62.060 62.666 -0.605 RESID 61 (P): CB 33.630 33.630 32.371 1.259 RESID 62 (F): N 120.680 120.680 119.546 1.134 RESID 62 (F): C 174.840 174.840 175.570 -0.730 RESID 62 (F): CA 60.780 60.780 61.741 -0.961 RESID 62 (F): CB 39.220 39.220 39.713 -0.493 RESID 63 (H): N 115.820 115.820 112.641 3.179 RESID 63 (H): C 174.540 174.540 173.887 0.653 RESID 63 (H): CA 55.990 55.990 55.608 0.382 RESID 63 (H): CB 34.330 34.330 33.915 0.415 RESID 64 (S): N 114.040 114.040 116.070 -2.030 RESID 64 (S): C 169.620 169.620 172.317 -2.697 RESID 64 (S): CA 55.980 55.980 57.691 -1.710 RESID 64 (S): CB 66.770 66.770 65.467 1.303 RESID 65 (I): N 125.090 125.090 122.993 2.097 RESID 65 (I): C 174.630 174.630 173.840 0.790 RESID 65 (I): CA 60.220 60.220 60.526 -0.305 RESID 65 (I): CB 40.590 40.590 40.760 -0.170 RESID 66 (F): N 127.730 127.730 126.642 1.088 RESID 66 (F): C 174.680 174.680 172.997 1.683 RESID 66 (F): CA 55.300 55.300 55.639 -0.339 RESID 66 (F): CB 45.030 45.030 43.186 1.844 RESID 67 (I): N 124.780 124.780 124.311 0.469 RESID 67 (I): C 174.180 174.180 173.628 0.552 RESID 67 (I): CA 59.670 59.670 59.560 0.109 RESID 67 (I): CB 40.720 40.720 41.346 -0.626 RESID 68 (N): N 124.620 124.620 124.640 -0.020 RESID 68 (N): C 174.260 174.260 174.007 0.253 RESID 68 (N): CA 51.070 51.070 51.821 -0.751 RESID 68 (N): CB 39.000 39.000 39.481 -0.481 RESID 69 (N): N 124.120 124.120 125.481 -1.361 RESID 69 (N): C 175.740 175.740 175.703 0.037 RESID 69 (N): CA 53.200 53.200 52.996 0.204 RESID 69 (N): CB 39.520 39.520 38.938 0.582 RESID 70 (R): N 123.310 123.310 127.992 -4.682 RESID 70 (R): CA 56.960 56.960 58.770 -1.810 RESID 70 (R): CB 31.060 31.060 30.606 0.454 RESID 73 (T): C 175.310 175.310 173.519 1.791 RESID 73 (T): CA 62.320 62.320 63.895 -1.575 RESID 73 (T): CB 69.070 69.070 66.136 2.934 RESID 74 (T): N 119.010 119.010 116.702 2.308 RESID 74 (T): C 173.810 173.810 173.425 0.385 RESID 74 (T): CA 62.700 62.700 61.509 1.191 RESID 74 (T): CB 69.750 69.750 72.343 -2.593 RESID 75 (S): N 120.750 120.750 118.828 1.922 RESID 75 (S): C 172.250 172.250 173.468 -1.218 RESID 75 (S): CA 58.300 58.300 57.706 0.594 RESID 75 (S): CB 65.290 65.290 64.706 0.584 RESID 76 (F): N 122.090 122.090 127.013 -4.923 RESID 76 (F): C 172.040 172.040 172.717 -0.677 RESID 76 (F): CA 57.780 57.780 57.647 0.133 RESID 76 (F): CB 43.300 43.300 42.633 0.667 RESID 77 (V): N 124.490 124.490 126.417 -1.927 RESID 77 (V): C 174.390 174.390 173.470 0.920 RESID 77 (V): CA 59.740 59.740 59.511 0.229 RESID 77 (V): CB 35.610 35.610 35.145 0.465 RESID 78 (E): N 125.760 125.760 126.802 -1.042 RESID 78 (E): CA 52.120 52.120 52.781 -0.661 RESID 78 (E): CB 33.790 33.790 33.130 0.660 RESID 79 (P): CA 62.770 62.770 62.482 0.288 RESID 79 (P): CB 32.560 32.560 32.675 -0.115 RESID 80 (I): N 123.190 123.190 123.296 -0.106 RESID 80 (I): C 174.250 174.250 176.023 -1.773 RESID 80 (I): CA 61.420 61.420 61.787 -0.367 RESID 80 (I): CB 36.640 36.640 38.453 -1.813 RESID 81 (T): N 115.840 115.840 118.038 -2.198 RESID 81 (T): C 174.140 174.140 175.135 -0.995 RESID 81 (T): CA 59.500 59.500 60.580 -1.080 RESID 81 (T): CB 71.030 71.030 71.622 -0.592 RESID 82 (G): N 128.890 128.890 109.477 19.413 RESID 82 (G): C 176.630 176.630 174.592 2.038 RESID 82 (G): CA 46.420 46.420 44.962 1.458 RESID 83 (S): N 113.780 113.780 116.118 -2.338 RESID 83 (S): C 173.410 173.410 175.144 -1.734 RESID 83 (S): CA 57.840 57.840 58.371 -0.531 RESID 83 (S): CB 63.480 63.480 64.230 -0.750 RESID 84 (L): N 123.770 123.770 124.467 -0.697 RESID 84 (L): C 175.350 175.350 176.078 -0.728 RESID 84 (L): CA 56.130 56.130 55.199 0.931 RESID 84 (L): CB 42.690 42.690 42.516 0.174 RESID 85 (E): N 124.380 124.380 122.892 1.488 RESID 85 (E): C 174.280 174.280 174.891 -0.611 RESID 85 (E): CA 54.870 54.870 55.370 -0.500 RESID 85 (E): CB 33.420 33.420 32.164 1.256 RESID 86 (L): N 121.400 121.400 124.307 -2.907 RESID 86 (L): C 177.240 177.240 176.865 0.375 RESID 86 (L): CA 54.490 54.490 53.778 0.712 RESID 86 (L): CB 46.120 46.120 44.482 1.638 RESID 87 (Q): N 121.690 121.690 119.210 2.480 RESID 87 (Q): C 173.460 173.460 174.047 -0.587 RESID 87 (Q): CA 56.080 56.080 54.673 1.407 RESID 87 (Q): CB 31.770 31.770 33.234 -1.464 RESID 88 (S): N 120.000 120.000 117.667 2.333 RESID 88 (S): C 174.930 174.930 173.689 1.241 RESID 88 (S): CA 57.540 57.540 57.867 -0.327 RESID 88 (S): CB 63.750 63.750 63.100 0.650 RESID 89 (Q): N 129.170 129.170 127.220 1.950 RESID 89 (Q): CA 53.620 53.620 52.584 1.036 RESID 89 (Q): CB 29.500 29.500 29.677 -0.177 RESID 93 (L): C 173.810 173.810 174.742 -0.932 RESID 93 (L): CA 53.890 53.890 54.078 -0.188 RESID 93 (L): CB 45.790 45.790 45.460 0.330 RESID 94 (L): N 125.950 125.950 127.994 -2.044 RESID 94 (L): C 175.680 175.680 174.380 1.300 RESID 94 (L): CA 54.970 54.970 54.087 0.883 RESID 94 (L): CB 44.280 44.280 46.245 -1.965 RESID 95 (Y): N 118.250 118.250 121.340 -3.090 RESID 95 (Y): C 171.830 171.830 173.311 -1.481 RESID 95 (Y): CA 57.120 57.120 55.503 1.617 RESID 95 (Y): CB 41.610 41.610 41.118 0.492 RESID 96 (R): N 114.570 114.570 119.008 -4.438 RESID 96 (R): CA 53.200 53.200 54.956 -1.756 RESID 96 (R): CB 32.980 32.980 32.819 0.161 RESID 99 (R): C 175.470 175.470 175.679 -0.209 RESID 99 (R): CB 29.380 29.380 28.024 1.356 RESID 100 (S): N 110.460 110.460 111.048 -0.588 RESID 100 (S): C 173.620 173.620 173.702 -0.082 RESID 100 (S): CA 59.570 59.570 58.984 0.586 RESID 100 (S): CB 62.640 62.640 62.599 0.041 RESID 101 (R): N 119.500 119.500 119.111 0.389 RESID 101 (R): C 174.900 174.900 174.852 0.048 RESID 101 (R): CA 55.510 55.510 55.235 0.275 RESID 101 (R): CB 30.470 30.470 32.447 -1.977 RESID 102 (I): N 124.730 124.730 121.614 3.116 RESID 102 (I): C 175.360 175.360 174.859 0.501 RESID 102 (I): CA 61.670 61.670 60.655 1.015 RESID 102 (I): CB 38.730 38.730 39.038 -0.309 RESID 103 (R): N 130.770 130.770 125.013 5.757 RESID 103 (R): C 173.480 173.480 174.522 -1.042 RESID 103 (R): CA 54.830 54.830 54.256 0.574 RESID 103 (R): CB 36.290 36.290 34.773 1.517 RESID 104 (G): N 128.260 128.260 107.719 20.541 RESID 104 (G): C 170.890 170.890 171.668 -0.778 RESID 104 (G): CA 46.440 46.440 44.359 2.081 RESID 105 (F): N 118.120 118.120 117.831 0.289 RESID 105 (F): C 173.920 173.920 173.397 0.523 RESID 105 (F): CA 54.660 54.660 56.655 -1.995 RESID 105 (F): CB 43.220 43.220 43.830 -0.610 RESID 106 (W): N 124.290 124.290 123.592 0.698 RESID 106 (W): CA 56.410 56.410 56.076 0.334 RESID 106 (W): CB 31.880 31.880 32.011 -0.131 RESID 110 (S): C 175.240 175.240 175.828 -0.588 RESID 110 (S): CA 62.920 62.920 61.672 1.248 RESID 110 (S): CB 64.980 64.980 63.293 1.687 RESID 111 (E): N 122.310 122.310 119.528 2.782 RESID 111 (E): C 179.150 179.150 178.453 0.697 RESID 111 (E): CA 59.540 59.540 59.417 0.123 RESID 111 (E): CB 28.570 28.570 29.236 -0.666 RESID 112 (E): N 118.920 118.920 119.839 -0.919 RESID 112 (E): C 176.360 176.360 178.095 -1.735 RESID 112 (E): CA 58.080 58.080 59.415 -1.335 RESID 112 (E): CB 30.240 30.240 29.415 0.825 RESID 113 (C): N 117.090 117.090 117.103 -0.013 RESID 113 (C): C 176.110 176.110 176.212 -0.102 RESID 113 (C): CA 61.500 61.500 61.536 -0.036 RESID 113 (C): CB 26.800 26.800 26.362 0.438 RESID 114 (D): N 118.820 118.820 120.536 -1.716 RESID 114 (D): C 178.460 178.460 178.215 0.245 RESID 114 (D): CA 57.340 57.340 56.984 0.356 RESID 114 (D): CB 41.070 41.070 40.887 0.183 RESID 115 (R): N 120.870 120.870 118.825 2.045 RESID 115 (R): C 179.440 179.440 178.712 0.728 RESID 115 (R): CA 59.650 59.650 59.118 0.532 RESID 115 (R): CB 30.700 30.700 29.611 1.089 RESID 116 (I): N 119.500 119.500 120.617 -1.117 RESID 116 (I): C 177.680 177.680 177.981 -0.301 RESID 116 (I): CA 61.940 61.940 63.243 -1.304 RESID 116 (I): CB 34.720 34.720 36.595 -1.875 RESID 117 (S): N 115.890 115.890 115.920 -0.030 RESID 117 (S): C 176.720 176.720 176.722 -0.002 RESID 117 (S): CA 62.630 62.630 61.617 1.013 RESID 117 (S): CB 62.660 62.660 62.707 -0.047 RESID 118 (G): N 130.780 130.780 110.324 20.456 RESID 118 (G): C 176.570 176.570 175.797 0.773 RESID 118 (G): CA 47.090 47.090 46.952 0.138 RESID 119 (L): N 124.450 124.450 122.532 1.918 RESID 119 (L): C 179.470 179.470 178.996 0.474 RESID 119 (L): CA 57.810 57.810 57.822 -0.012 RESID 119 (L): CB 42.310 42.310 41.789 0.521 RESID 120 (V): N 119.140 119.140 119.254 -0.114 RESID 120 (V): C 177.380 177.380 178.229 -0.849 RESID 120 (V): CA 67.430 67.430 66.383 1.047 RESID 120 (V): CB 30.870 30.870 30.770 0.100 RESID 121 (N): N 116.650 116.650 118.571 -1.921 RESID 121 (N): C 178.330 178.330 178.010 0.320 RESID 121 (N): CA 56.670 56.670 56.276 0.394 RESID 121 (N): CB 38.560 38.560 37.747 0.813 RESID 122 (G): N 129.450 129.450 108.514 20.936 RESID 122 (G): C 176.190 176.190 175.514 0.676 RESID 122 (G): CA 46.780 46.780 46.779 0.001 RESID 123 (L): N 121.510 121.510 121.276 0.234 RESID 123 (L): C 179.060 179.060 179.453 -0.393 RESID 123 (L): CA 56.390 56.390 57.210 -0.820 RESID 123 (L): CB 41.590 41.590 41.550 0.040 RESID 124 (L): N 119.080 119.080 117.316 1.764 RESID 124 (L): C 177.880 177.880 178.167 -0.287 RESID 124 (L): CA 56.280 56.280 57.365 -1.085 RESID 124 (L): CB 42.300 42.300 41.740 0.560 RESID 125 (K): N 118.600 118.600 114.300 4.300 RESID 125 (K): C 176.540 176.540 176.460 0.080 RESID 125 (K): CA 56.470 56.470 55.869 0.601 RESID 125 (K): CB 32.730 32.730 32.442 0.288 RESID 126 (S): N 116.570 116.570 116.841 -0.271 RESID 126 (S): C 173.590 173.590 172.728 0.862 RESID 126 (S): CA 58.550 58.550 58.046 0.504 RESID 126 (S): CB 63.880 63.880 64.787 -0.907 N HA C CA CB H RESID 3 (D): -4.567 ----- 0.863 1.073 0.071 ----- RESID 4 (E): -3.833 ----- -0.299 -0.618 -0.352 ----- RESID 5 (S): 1.529 ----- ----- -0.249 0.231 ----- RESID 6 (I): 3.697 ----- 0.182 -0.115 0.985 ----- RESID 7 (T): 0.167 ----- -0.993 -0.556 -0.038 ----- RESID 8 (R): -0.536 ----- 0.228 -0.231 -0.055 ----- RESID 9 (M): 1.455 ----- 0.471 -1.123 -0.251 ----- RESID 10 (N): 1.275 ----- -1.020 -0.604 -0.164 ----- RESID 11 (L): 0.743 ----- -0.164 -0.328 -0.582 ----- RESID 12 (A): -1.286 ----- 0.445 -0.238 -0.361 ----- RESID 13 (A): -1.108 ----- -0.280 0.180 -0.737 ----- RESID 14 (I): -1.831 ----- 0.411 -0.791 -0.227 ----- RESID 15 (K): 1.167 ----- -1.069 -0.702 1.018 ----- RESID 16 (K): -3.031 ----- -0.431 -0.022 0.222 ----- RESID 17 (I): -0.578 ----- -0.465 -1.100 -0.154 ----- RESID 18 (D): -1.079 ----- ----- -0.586 -0.239 ----- RESID 19 (P): ----- ----- ----- -0.686 0.347 ----- RESID 20 (Y): 0.853 ----- 0.701 2.959 0.511 ----- RESID 21 (A): 0.473 ----- -1.720 1.994 1.840 ----- RESID 22 (K): -2.608 ----- -1.548 -0.035 2.194 ----- RESID 23 (E): -3.343 ----- 0.120 0.315 0.222 ----- RESID 24 (I): 3.696 ----- -1.082 1.318 -0.737 ----- RESID 25 (V): 0.254 ----- -0.518 -0.443 0.741 ----- RESID 26 (D): 0.357 ----- -0.142 -0.586 0.471 ----- RESID 27 (S): -0.904 ----- 0.151 0.373 1.461 ----- RESID 28 (S): -4.765 ----- 0.246 1.975 0.800 ----- RESID 29 (S): -2.847 ----- ----- 0.111 0.102 ----- RESID 30 (H): ----- ----- ----- 0.837 ----- ----- RESID 31 (V): 1.187 ----- 0.130 -0.624 -0.050 ----- RESID 32 (A): -1.209 ----- 0.165 0.933 0.002 ----- RESID 33 (F): 1.156 ----- 0.490 -0.719 -0.788 ----- RESID 34 (Y): 3.270 ----- -1.587 0.346 1.013 ----- RESID 35 (T): -9.122 ----- -0.379 -1.718 -0.782 ----- RESID 36 (F): 0.701 ----- 0.038 1.765 -2.453 ----- RESID 37 (N): 3.601 ----- -0.095 0.504 -1.345 ----- RESID 38 (S): 0.073 ----- ----- ----- 0.024 ----- RESID 39 (S): ----- ----- -0.599 0.092 -0.722 ----- RESID 40 (Q): -0.572 ----- -1.331 -0.657 0.195 ----- RESID 41 (N): 0.830 ----- -0.145 0.236 -0.198 ----- RESID 42 (E): -4.448 ----- 0.184 -0.595 1.691 ----- RESID 43 (W): 0.650 ----- -0.604 0.343 0.841 ----- RESID 44 (E): -3.108 ----- -0.489 0.402 -1.066 ----- RESID 45 (K): -2.719 ----- 0.209 0.918 0.712 ----- RESID 46 (T): -0.338 ----- -0.343 1.040 1.807 ----- RESID 47 (D): -1.372 ----- -0.802 -0.722 -0.154 ----- RESID 48 (V): -2.118 ----- 1.104 0.750 0.187 ----- RESID 49 (E): -1.158 ----- -1.116 0.085 0.369 ----- RESID 50 (G): -1.463 ----- -0.570 0.668 ----- ----- RESID 51 (A): 3.073 ----- -1.531 1.450 -0.204 ----- RESID 52 (F): -2.072 ----- 0.247 -0.441 2.321 ----- RESID 53 (F): -2.796 ----- 0.615 0.832 -0.254 ----- RESID 54 (I): -1.487 ----- 0.400 -1.367 -0.652 ----- RESID 55 (Y): -0.915 ----- -3.963 0.857 2.066 ----- RESID 56 (H): -0.926 ----- 1.647 -1.877 -0.359 ----- RESID 57 (R): 2.249 ----- 0.786 0.079 1.381 ----- RESID 58 (N): -4.451 ----- -0.509 -1.100 1.082 ----- RESID 59 (A): -0.983 ----- -1.983 -0.383 0.735 ----- RESID 60 (E): -2.943 ----- ----- 0.570 -0.669 ----- RESID 61 (P): ----- ----- ----- -0.605 1.259 ----- RESID 62 (F): 1.134 ----- -0.730 -0.961 -0.493 ----- RESID 63 (H): 3.179 ----- 0.653 0.382 0.415 ----- RESID 64 (S): -2.030 ----- -2.697 -1.710 1.303 ----- RESID 65 (I): 2.097 ----- 0.790 -0.305 -0.170 ----- RESID 66 (F): 1.088 ----- 1.683 -0.339 1.844 ----- RESID 67 (I): 0.469 ----- 0.552 0.109 -0.626 ----- RESID 68 (N): -0.020 ----- 0.253 -0.751 -0.481 ----- RESID 69 (N): -1.361 ----- 0.037 0.204 0.582 ----- RESID 70 (R): -4.682 ----- ----- -1.810 0.454 ----- RESID 73 (T): ----- ----- 1.791 -1.575 2.934 ----- RESID 74 (T): 2.308 ----- 0.385 1.191 -2.593 ----- RESID 75 (S): 1.922 ----- -1.218 0.594 0.584 ----- RESID 76 (F): -4.923 ----- -0.677 0.133 0.667 ----- RESID 77 (V): -1.927 ----- 0.920 0.229 0.465 ----- RESID 78 (E): -1.042 ----- ----- -0.661 0.660 ----- RESID 79 (P): ----- ----- ----- 0.288 -0.115 ----- RESID 80 (I): -0.106 ----- -1.773 -0.367 -1.813 ----- RESID 81 (T): -2.198 ----- -0.995 -1.080 -0.592 ----- RESID 82 (G): 19.413 ----- 2.038 1.458 ----- ----- RESID 83 (S): -2.338 ----- -1.734 -0.531 -0.750 ----- RESID 84 (L): -0.697 ----- -0.728 0.931 0.174 ----- RESID 85 (E): 1.488 ----- -0.611 -0.500 1.256 ----- RESID 86 (L): -2.907 ----- 0.375 0.712 1.638 ----- RESID 87 (Q): 2.480 ----- -0.587 1.407 -1.464 ----- RESID 88 (S): 2.333 ----- 1.241 -0.327 0.650 ----- RESID 89 (Q): 1.950 ----- ----- 1.036 -0.177 ----- RESID 93 (L): ----- ----- -0.932 -0.188 0.330 ----- RESID 94 (L): -2.044 ----- 1.300 0.883 -1.965 ----- RESID 95 (Y): -3.090 ----- -1.481 1.617 0.492 ----- RESID 96 (R): -4.438 ----- ----- -1.756 0.161 ----- RESID 99 (R): ----- ----- -0.209 ----- 1.356 ----- RESID 100 (S): -0.588 ----- -0.082 0.586 0.041 ----- RESID 101 (R): 0.389 ----- 0.048 0.275 -1.977 ----- RESID 102 (I): 3.116 ----- 0.501 1.015 -0.309 ----- RESID 103 (R): 5.757 ----- -1.042 0.574 1.517 ----- RESID 104 (G): 20.541 ----- -0.778 2.081 ----- ----- RESID 105 (F): 0.289 ----- 0.523 -1.995 -0.610 ----- RESID 106 (W): 0.698 ----- ----- 0.334 -0.131 ----- RESID 110 (S): ----- ----- -0.588 1.248 1.687 ----- RESID 111 (E): 2.782 ----- 0.697 0.123 -0.666 ----- RESID 112 (E): -0.919 ----- -1.735 -1.335 0.825 ----- RESID 113 (C): -0.013 ----- -0.102 -0.036 0.438 ----- RESID 114 (D): -1.716 ----- 0.245 0.356 0.183 ----- RESID 115 (R): 2.045 ----- 0.728 0.532 1.089 ----- RESID 116 (I): -1.117 ----- -0.301 -1.304 -1.875 ----- RESID 117 (S): -0.030 ----- -0.002 1.013 -0.047 ----- RESID 118 (G): 20.456 ----- 0.773 0.138 ----- ----- RESID 119 (L): 1.918 ----- 0.474 -0.012 0.521 ----- RESID 120 (V): -0.114 ----- -0.849 1.047 0.100 ----- RESID 121 (N): -1.921 ----- 0.320 0.394 0.813 ----- RESID 122 (G): 20.936 ----- 0.676 0.001 ----- ----- RESID 123 (L): 0.234 ----- -0.393 -0.820 0.040 ----- RESID 124 (L): 1.764 ----- -0.287 -1.085 0.560 ----- RESID 125 (K): 4.300 ----- 0.080 0.601 0.288 ----- RESID 126 (S): -0.271 ----- 0.862 0.504 -0.907 ----- DATA CS_STAT_INFO N RMS: 4.619 ppm Count: 106 Average Difference: -0.363 +/- 4.627 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 101 Average Difference: 0.163 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 113 Average Difference: -0.062 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 109 Average Difference: -0.168 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.424 -0.464 RESID 2 (A): C 177.620 177.620 175.231 2.389 RESID 2 (A): CA 52.910 52.910 51.649 1.261 RESID 2 (A): CB 19.050 19.050 21.310 -2.260 RESID 3 (D): N 119.570 119.570 119.632 -0.062 RESID 3 (D): C 177.150 177.150 177.435 -0.285 RESID 3 (D): CA 54.800 54.800 53.578 1.222 RESID 3 (D): CB 41.610 41.610 42.050 -0.440 RESID 4 (E): N 123.110 123.110 122.189 0.921 RESID 4 (E): C 177.710 177.710 178.109 -0.399 RESID 4 (E): CA 58.390 58.390 58.969 -0.579 RESID 4 (E): CB 29.800 29.800 29.870 -0.071 RESID 5 (S): N 116.020 116.020 115.367 0.653 RESID 5 (S): CA 60.870 60.870 61.410 -0.540 RESID 5 (S): CB 62.940 62.940 62.862 0.078 RESID 6 (I): N 123.790 123.790 121.200 2.590 RESID 6 (I): C 178.180 178.180 177.846 0.334 RESID 6 (I): CA 63.670 63.670 64.121 -0.451 RESID 6 (I): CB 37.660 37.660 36.503 1.157 RESID 7 (T): N 117.450 117.450 116.455 0.995 RESID 7 (T): C 176.030 176.030 177.049 -1.019 RESID 7 (T): CA 66.370 66.370 66.869 -0.499 RESID 7 (T): CB 68.640 68.640 68.271 0.369 RESID 8 (R): N 120.770 120.770 120.607 0.163 RESID 8 (R): C 179.040 179.040 178.829 0.211 RESID 8 (R): CA 59.390 59.390 59.972 -0.582 RESID 8 (R): CB 29.990 29.990 29.945 0.045 RESID 9 (M): N 119.840 119.840 118.548 1.292 RESID 9 (M): C 178.760 178.760 178.364 0.396 RESID 9 (M): CA 58.240 58.240 59.367 -1.127 RESID 9 (M): CB 31.970 31.970 32.214 -0.244 RESID 10 (N): N 120.190 120.190 118.703 1.487 RESID 10 (N): C 176.660 176.660 177.781 -1.121 RESID 10 (N): CA 55.640 55.640 56.033 -0.394 RESID 10 (N): CB 38.310 38.310 38.257 0.053 RESID 11 (L): N 121.490 121.490 121.259 0.231 RESID 11 (L): C 177.690 177.690 177.931 -0.241 RESID 11 (L): CA 57.390 57.390 57.795 -0.406 RESID 11 (L): CB 40.980 40.980 41.588 -0.608 RESID 12 (A): N 120.380 120.380 121.680 -1.300 RESID 12 (A): C 179.910 179.910 179.451 0.459 RESID 12 (A): CA 54.890 54.890 55.079 -0.189 RESID 12 (A): CB 17.560 17.560 17.953 -0.393 RESID 13 (A): N 119.960 119.960 121.047 -1.087 RESID 13 (A): C 179.740 179.740 180.014 -0.274 RESID 13 (A): CA 54.830 54.830 54.646 0.184 RESID 13 (A): CB 17.520 17.520 18.262 -0.742 RESID 14 (I): N 118.040 118.040 119.815 -1.775 RESID 14 (I): C 178.220 178.220 177.706 0.514 RESID 14 (I): CA 64.360 64.360 65.194 -0.834 RESID 14 (I): CB 37.140 37.140 37.325 -0.186 RESID 15 (K): N 118.740 118.740 117.730 1.010 RESID 15 (K): C 177.440 177.440 178.274 -0.834 RESID 15 (K): CA 57.820 57.820 58.521 -0.701 RESID 15 (K): CB 32.890 32.890 31.865 1.025 RESID 16 (K): N 115.750 115.750 117.489 -1.739 RESID 16 (K): C 177.060 177.060 177.604 -0.544 RESID 16 (K): CA 58.560 58.560 58.409 0.151 RESID 16 (K): CB 32.590 32.590 32.338 0.252 RESID 17 (I): N 115.830 115.830 116.316 -0.486 RESID 17 (I): C 175.500 175.500 176.119 -0.619 RESID 17 (I): CA 60.440 60.440 61.605 -1.165 RESID 17 (I): CB 38.960 38.960 39.077 -0.117 RESID 18 (D): N 119.320 119.320 120.334 -1.014 RESID 18 (D): CA 49.740 49.740 50.263 -0.523 RESID 18 (D): CB 40.710 40.710 40.854 -0.144 RESID 19 (P): CA 63.600 63.600 64.277 -0.677 RESID 19 (P): CB 32.010 32.010 31.682 0.328 RESID 20 (Y): N 115.540 115.540 114.426 1.114 RESID 20 (Y): C 175.350 175.350 174.489 0.861 RESID 20 (Y): CA 57.810 57.810 54.974 2.836 RESID 20 (Y): CB 37.140 37.140 36.720 0.420 RESID 21 (A): N 122.720 122.720 122.892 -0.172 RESID 21 (A): C 175.410 175.410 176.453 -1.043 RESID 21 (A): CA 54.330 54.330 51.247 3.083 RESID 21 (A): CB 20.690 20.690 19.306 1.384 RESID 22 (K): N 121.370 121.370 122.924 -1.554 RESID 22 (K): C 175.400 175.400 176.750 -1.350 RESID 22 (K): CA 56.820 56.820 56.808 0.012 RESID 22 (K): CB 35.860 35.860 33.905 1.955 RESID 23 (E): N 113.820 113.820 119.454 -5.634 RESID 23 (E): C 174.470 174.470 174.424 0.046 RESID 23 (E): CA 55.330 55.330 55.028 0.302 RESID 23 (E): CB 33.040 33.040 32.861 0.179 RESID 24 (I): N 125.650 125.650 124.963 0.687 RESID 24 (I): C 175.360 175.360 176.252 -0.892 RESID 24 (I): CA 62.770 62.770 61.930 0.840 RESID 24 (I): CB 38.610 38.610 38.871 -0.261 RESID 25 (V): N 127.290 127.290 126.174 1.116 RESID 25 (V): C 175.240 175.240 175.669 -0.429 RESID 25 (V): CA 63.620 63.620 64.112 -0.492 RESID 25 (V): CB 33.340 33.340 32.952 0.388 RESID 26 (D): N 117.410 117.410 116.684 0.726 RESID 26 (D): C 174.000 174.000 173.703 0.297 RESID 26 (D): CA 53.030 53.030 53.359 -0.329 RESID 26 (D): CB 44.710 44.710 44.002 0.708 RESID 27 (S): N 115.600 115.600 117.919 -2.319 RESID 27 (S): C 172.420 172.420 173.003 -0.583 RESID 27 (S): CA 57.200 57.200 56.718 0.483 RESID 27 (S): CB 67.230 67.230 65.766 1.464 RESID 28 (S): N 113.820 113.820 120.264 -6.444 RESID 28 (S): C 176.140 176.140 175.286 0.854 RESID 28 (S): CA 57.840 57.840 56.095 1.745 RESID 28 (S): CB 65.830 65.830 64.914 0.916 RESID 29 (S): N 121.670 121.670 124.570 -2.900 RESID 29 (S): CA 61.900 61.900 61.414 0.486 RESID 29 (S): CB 63.720 63.720 63.626 0.094 RESID 30 (H): CA 56.630 56.630 56.015 0.615 RESID 31 (V): N 127.450 127.450 126.231 1.219 RESID 31 (V): C 173.480 173.480 173.412 0.068 RESID 31 (V): CA 60.330 60.330 61.159 -0.829 RESID 31 (V): CB 36.540 36.540 36.462 0.078 RESID 32 (A): N 125.580 125.580 127.341 -1.761 RESID 32 (A): C 175.260 175.260 175.140 0.120 RESID 32 (A): CA 50.810 50.810 49.726 1.084 RESID 32 (A): CB 23.020 23.020 22.854 0.166 RESID 33 (F): N 123.530 123.530 122.914 0.616 RESID 33 (F): C 174.210 174.210 173.268 0.942 RESID 33 (F): CA 56.050 56.050 55.326 0.724 RESID 33 (F): CB 41.020 41.020 41.405 -0.385 RESID 34 (Y): N 130.040 130.040 126.043 3.997 RESID 34 (Y): C 173.300 173.300 174.524 -1.224 RESID 34 (Y): CA 57.500 57.500 56.613 0.887 RESID 34 (Y): CB 44.150 44.150 42.739 1.411 RESID 35 (T): N 109.080 109.080 118.482 -9.402 RESID 35 (T): C 172.150 172.150 172.595 -0.445 RESID 35 (T): CA 59.670 59.670 61.645 -1.975 RESID 35 (T): CB 70.820 70.820 70.988 -0.168 RESID 36 (F): N 126.090 126.090 126.009 0.081 RESID 36 (F): C 173.570 173.570 173.413 0.157 RESID 36 (F): CA 57.910 57.910 56.117 1.793 RESID 36 (F): CB 38.770 38.770 41.347 -2.577 RESID 37 (N): N 128.500 128.500 125.458 3.042 RESID 37 (N): C 175.280 175.280 175.035 0.245 RESID 37 (N): CA 51.530 51.530 51.545 -0.015 RESID 37 (N): CB 37.730 37.730 39.449 -1.719 RESID 38 (S): N 121.880 121.880 122.468 -0.588 RESID 38 (S): CB 63.050 63.050 63.096 -0.046 RESID 39 (S): C 175.410 175.410 175.542 -0.132 RESID 39 (S): CA 61.020 61.020 61.071 -0.050 RESID 39 (S): CB 62.700 62.700 63.342 -0.642 RESID 40 (Q): N 117.370 117.370 117.809 -0.439 RESID 40 (Q): C 174.910 174.910 175.993 -1.083 RESID 40 (Q): CA 54.800 54.800 55.277 -0.477 RESID 40 (Q): CB 29.810 29.810 30.136 -0.326 RESID 41 (N): N 118.400 118.400 118.212 0.188 RESID 41 (N): C 173.240 173.240 173.452 -0.212 RESID 41 (N): CA 54.200 54.200 54.097 0.103 RESID 41 (N): CB 37.640 37.640 37.434 0.206 RESID 42 (E): N 112.910 112.910 118.125 -5.215 RESID 42 (E): C 174.620 174.620 174.418 0.202 RESID 42 (E): CA 54.110 54.110 54.882 -0.772 RESID 42 (E): CB 34.450 34.450 33.457 0.993 RESID 43 (W): N 123.140 123.140 122.682 0.458 RESID 43 (W): C 175.850 175.850 176.724 -0.874 RESID 43 (W): CA 57.640 57.640 57.199 0.441 RESID 43 (W): CB 31.610 31.610 30.785 0.825 RESID 44 (E): N 120.660 120.660 122.928 -2.268 RESID 44 (E): C 175.030 175.030 175.359 -0.329 RESID 44 (E): CA 55.120 55.120 55.007 0.113 RESID 44 (E): CB 32.110 32.110 32.680 -0.570 RESID 45 (K): N 123.100 123.100 127.187 -4.087 RESID 45 (K): C 176.810 176.810 176.447 0.363 RESID 45 (K): CA 56.960 56.960 56.580 0.380 RESID 45 (K): CB 33.340 33.340 32.773 0.567 RESID 46 (T): N 114.570 114.570 119.753 -5.183 RESID 46 (T): C 174.130 174.130 174.855 -0.725 RESID 46 (T): CA 61.720 61.720 60.558 1.162 RESID 46 (T): CB 71.720 71.720 69.883 1.837 RESID 47 (D): N 118.590 118.590 119.529 -0.939 RESID 47 (D): C 174.390 174.390 175.704 -1.314 RESID 47 (D): CA 53.910 53.910 54.948 -1.038 RESID 47 (D): CB 39.870 39.870 40.483 -0.613 RESID 48 (V): N 118.730 118.730 121.208 -2.478 RESID 48 (V): C 174.840 174.840 173.834 1.006 RESID 48 (V): CA 62.360 62.360 61.791 0.570 RESID 48 (V): CB 32.390 32.390 31.832 0.557 RESID 49 (E): N 127.180 127.180 128.474 -1.294 RESID 49 (E): C 174.140 174.140 175.179 -1.039 RESID 49 (E): CA 55.230 55.230 55.114 0.116 RESID 49 (E): CB 32.870 32.870 32.637 0.233 RESID 50 (G): N 110.640 110.640 112.045 -1.405 RESID 50 (G): C 171.360 171.360 171.852 -0.492 RESID 50 (G): CA 45.720 45.720 45.007 0.713 RESID 51 (A): N 124.800 124.800 121.633 3.167 RESID 51 (A): C 174.220 174.220 175.622 -1.402 RESID 51 (A): CA 52.670 52.670 51.077 1.593 RESID 51 (A): CB 20.270 20.270 20.592 -0.322 RESID 52 (F): N 123.680 123.680 125.778 -2.098 RESID 52 (F): C 173.650 173.650 173.297 0.353 RESID 52 (F): CA 55.920 55.920 55.993 -0.073 RESID 52 (F): CB 43.700 43.700 41.236 2.464 RESID 53 (F): N 123.690 123.690 126.632 -2.942 RESID 53 (F): C 174.760 174.760 174.029 0.731 RESID 53 (F): CA 56.520 56.520 55.289 1.231 RESID 53 (F): CB 43.420 43.420 43.310 0.110 RESID 54 (I): N 119.970 119.970 121.391 -1.421 RESID 54 (I): C 175.240 175.240 174.617 0.623 RESID 54 (I): CA 59.490 59.490 60.697 -1.207 RESID 54 (I): CB 38.890 38.890 39.361 -0.471 RESID 55 (Y): N 125.670 125.670 126.361 -0.691 RESID 55 (Y): C 170.980 170.980 175.151 -4.171 RESID 55 (Y): CA 55.320 55.320 54.639 0.681 RESID 55 (Y): CB 41.980 41.980 39.943 2.037 RESID 56 (H): N 121.710 121.710 122.343 -0.633 RESID 56 (H): C 175.000 175.000 173.668 1.332 RESID 56 (H): CA 52.730 52.730 54.741 -2.011 RESID 56 (H): CB 33.300 33.300 33.192 0.108 RESID 57 (R): N 126.870 126.870 124.901 1.969 RESID 57 (R): C 174.770 174.770 173.972 0.798 RESID 57 (R): CA 55.030 55.030 54.846 0.184 RESID 57 (R): CB 35.090 35.090 33.566 1.524 RESID 58 (N): N 115.660 115.660 120.744 -5.084 RESID 58 (N): C 173.540 173.540 174.117 -0.577 RESID 58 (N): CA 52.770 52.770 53.303 -0.533 RESID 58 (N): CB 39.180 39.180 37.361 1.819 RESID 59 (A): N 120.190 120.190 121.340 -1.150 RESID 59 (A): C 173.000 173.000 174.791 -1.791 RESID 59 (A): CA 50.340 50.340 50.872 -0.532 RESID 59 (A): CB 21.880 21.880 21.189 0.691 RESID 60 (E): N 117.270 117.270 119.818 -2.548 RESID 60 (E): CA 54.510 54.510 54.724 -0.214 RESID 60 (E): CB 29.670 29.670 29.422 0.248 RESID 61 (P): CA 62.060 62.060 62.528 -0.468 RESID 61 (P): CB 33.630 33.630 32.408 1.222 RESID 62 (F): N 120.680 120.680 119.183 1.497 RESID 62 (F): C 174.840 174.840 175.503 -0.663 RESID 62 (F): CA 60.780 60.780 61.612 -0.832 RESID 62 (F): CB 39.220 39.220 39.712 -0.492 RESID 63 (H): N 115.820 115.820 112.882 2.938 RESID 63 (H): C 174.540 174.540 173.866 0.674 RESID 63 (H): CA 55.990 55.990 55.518 0.472 RESID 63 (H): CB 34.330 34.330 33.544 0.786 RESID 64 (S): N 114.040 114.040 116.714 -2.674 RESID 64 (S): C 169.620 169.620 172.182 -2.562 RESID 64 (S): CA 55.980 55.980 57.495 -1.516 RESID 64 (S): CB 66.770 66.770 65.478 1.292 RESID 65 (I): N 125.090 125.090 122.747 2.343 RESID 65 (I): C 174.630 174.630 173.855 0.775 RESID 65 (I): CA 60.220 60.220 60.297 -0.077 RESID 65 (I): CB 40.590 40.590 40.906 -0.316 RESID 66 (F): N 127.730 127.730 126.501 1.229 RESID 66 (F): C 174.680 174.680 173.048 1.632 RESID 66 (F): CA 55.300 55.300 55.523 -0.223 RESID 66 (F): CB 45.030 45.030 43.571 1.459 RESID 67 (I): N 124.780 124.780 124.729 0.051 RESID 67 (I): C 174.180 174.180 173.572 0.608 RESID 67 (I): CA 59.670 59.670 59.536 0.134 RESID 67 (I): CB 40.720 40.720 40.790 -0.070 RESID 68 (N): N 124.620 124.620 125.155 -0.535 RESID 68 (N): C 174.260 174.260 173.941 0.319 RESID 68 (N): CA 51.070 51.070 51.795 -0.725 RESID 68 (N): CB 39.000 39.000 39.376 -0.376 RESID 69 (N): N 124.120 124.120 125.865 -1.745 RESID 69 (N): C 175.740 175.740 176.080 -0.340 RESID 69 (N): CA 53.200 53.200 52.973 0.227 RESID 69 (N): CB 39.520 39.520 38.764 0.756 RESID 70 (R): N 123.310 123.310 127.004 -3.694 RESID 70 (R): CA 56.960 56.960 57.780 -0.820 RESID 70 (R): CB 31.060 31.060 30.194 0.866 RESID 73 (T): C 175.310 175.310 173.688 1.622 RESID 73 (T): CA 62.320 62.320 63.584 -1.264 RESID 73 (T): CB 69.070 69.070 66.505 2.565 RESID 74 (T): N 119.010 119.010 116.870 2.140 RESID 74 (T): C 173.810 173.810 173.757 0.053 RESID 74 (T): CA 62.700 62.700 61.395 1.304 RESID 74 (T): CB 69.750 69.750 72.188 -2.438 RESID 75 (S): N 120.750 120.750 120.110 0.640 RESID 75 (S): C 172.250 172.250 173.678 -1.428 RESID 75 (S): CA 58.300 58.300 58.142 0.157 RESID 75 (S): CB 65.290 65.290 64.273 1.017 RESID 76 (F): N 122.090 122.090 128.334 -6.244 RESID 76 (F): C 172.040 172.040 173.075 -1.035 RESID 76 (F): CA 57.780 57.780 57.434 0.346 RESID 76 (F): CB 43.300 43.300 42.426 0.874 RESID 77 (V): N 124.490 124.490 126.592 -2.102 RESID 77 (V): C 174.390 174.390 173.759 0.631 RESID 77 (V): CA 59.740 59.740 59.892 -0.152 RESID 77 (V): CB 35.610 35.610 35.406 0.204 RESID 78 (E): N 125.760 125.760 127.864 -2.104 RESID 78 (E): CA 52.120 52.120 53.119 -0.999 RESID 78 (E): CB 33.790 33.790 32.911 0.879 RESID 79 (P): CA 62.770 62.770 62.386 0.384 RESID 79 (P): CB 32.560 32.560 32.792 -0.232 RESID 80 (I): N 123.190 123.190 122.549 0.641 RESID 80 (I): C 174.250 174.250 176.020 -1.770 RESID 80 (I): CA 61.420 61.420 61.733 -0.313 RESID 80 (I): CB 36.640 36.640 38.408 -1.768 RESID 81 (T): N 115.840 115.840 117.099 -1.259 RESID 81 (T): C 174.140 174.140 175.323 -1.183 RESID 81 (T): CA 59.500 59.500 60.259 -0.759 RESID 81 (T): CB 71.030 71.030 71.509 -0.479 RESID 82 (G): N 128.890 128.890 110.005 18.885 RESID 82 (G): C 176.630 176.630 174.464 2.166 RESID 82 (G): CA 46.420 46.420 45.017 1.403 RESID 83 (S): N 113.780 113.780 115.932 -2.152 RESID 83 (S): C 173.410 173.410 174.969 -1.559 RESID 83 (S): CA 57.840 57.840 58.270 -0.430 RESID 83 (S): CB 63.480 63.480 64.119 -0.639 RESID 84 (L): N 123.770 123.770 124.009 -0.239 RESID 84 (L): C 175.350 175.350 176.355 -1.005 RESID 84 (L): CA 56.130 56.130 55.057 1.073 RESID 84 (L): CB 42.690 42.690 42.451 0.239 RESID 85 (E): N 124.380 124.380 122.996 1.384 RESID 85 (E): C 174.280 174.280 174.870 -0.590 RESID 85 (E): CA 54.870 54.870 55.362 -0.492 RESID 85 (E): CB 33.420 33.420 32.134 1.286 RESID 86 (L): N 121.400 121.400 124.617 -3.217 RESID 86 (L): C 177.240 177.240 176.869 0.371 RESID 86 (L): CA 54.490 54.490 53.788 0.702 RESID 86 (L): CB 46.120 46.120 44.593 1.527 RESID 87 (Q): N 121.690 121.690 119.700 1.990 RESID 87 (Q): C 173.460 173.460 174.130 -0.670 RESID 87 (Q): CA 56.080 56.080 54.641 1.439 RESID 87 (Q): CB 31.770 31.770 33.284 -1.514 RESID 88 (S): N 120.000 120.000 117.822 2.178 RESID 88 (S): C 174.930 174.930 173.673 1.257 RESID 88 (S): CA 57.540 57.540 58.092 -0.551 RESID 88 (S): CB 63.750 63.750 63.149 0.601 RESID 89 (Q): N 129.170 129.170 127.408 1.762 RESID 89 (Q): CA 53.620 53.620 52.595 1.025 RESID 89 (Q): CB 29.500 29.500 29.571 -0.071 RESID 93 (L): C 173.810 173.810 174.779 -0.969 RESID 93 (L): CA 53.890 53.890 54.153 -0.263 RESID 93 (L): CB 45.790 45.790 45.575 0.214 RESID 94 (L): N 125.950 125.950 128.168 -2.218 RESID 94 (L): C 175.680 175.680 174.358 1.322 RESID 94 (L): CA 54.970 54.970 53.997 0.973 RESID 94 (L): CB 44.280 44.280 46.244 -1.964 RESID 95 (Y): N 118.250 118.250 121.433 -3.183 RESID 95 (Y): C 171.830 171.830 173.363 -1.533 RESID 95 (Y): CA 57.120 57.120 55.777 1.343 RESID 95 (Y): CB 41.610 41.610 41.596 0.014 RESID 96 (R): N 114.570 114.570 120.118 -5.548 RESID 96 (R): CA 53.200 53.200 54.794 -1.594 RESID 96 (R): CB 32.980 32.980 32.926 0.054 RESID 99 (R): C 175.470 175.470 175.262 0.208 RESID 99 (R): CB 29.380 29.380 28.554 0.826 RESID 100 (S): N 110.460 110.460 109.709 0.751 RESID 100 (S): C 173.620 173.620 173.717 -0.097 RESID 100 (S): CA 59.570 59.570 59.530 0.040 RESID 100 (S): CB 62.640 62.640 62.210 0.430 RESID 101 (R): N 119.500 119.500 119.661 -0.161 RESID 101 (R): C 174.900 174.900 174.422 0.478 RESID 101 (R): CA 55.510 55.510 55.446 0.064 RESID 101 (R): CB 30.470 30.470 32.461 -1.991 RESID 102 (I): N 124.730 124.730 122.453 2.277 RESID 102 (I): C 175.360 175.360 174.745 0.615 RESID 102 (I): CA 61.670 61.670 60.610 1.060 RESID 102 (I): CB 38.730 38.730 39.157 -0.427 RESID 103 (R): N 130.770 130.770 125.315 5.455 RESID 103 (R): C 173.480 173.480 174.637 -1.157 RESID 103 (R): CA 54.830 54.830 54.310 0.520 RESID 103 (R): CB 36.290 36.290 34.906 1.384 RESID 104 (G): N 128.260 128.260 108.099 20.161 RESID 104 (G): C 170.890 170.890 171.961 -1.071 RESID 104 (G): CA 46.440 46.440 44.516 1.924 RESID 105 (F): N 118.120 118.120 118.353 -0.233 RESID 105 (F): C 173.920 173.920 173.512 0.408 RESID 105 (F): CA 54.660 54.660 56.870 -2.210 RESID 105 (F): CB 43.220 43.220 44.066 -0.846 RESID 106 (W): N 124.290 124.290 123.693 0.597 RESID 106 (W): CA 56.410 56.410 56.121 0.289 RESID 106 (W): CB 31.880 31.880 31.854 0.026 RESID 110 (S): C 175.240 175.240 175.758 -0.518 RESID 110 (S): CA 62.920 62.920 61.712 1.208 RESID 110 (S): CB 64.980 64.980 63.313 1.667 RESID 111 (E): N 122.310 122.310 119.520 2.790 RESID 111 (E): C 179.150 179.150 178.406 0.744 RESID 111 (E): CA 59.540 59.540 59.334 0.206 RESID 111 (E): CB 28.570 28.570 29.271 -0.702 RESID 112 (E): N 118.920 118.920 120.075 -1.155 RESID 112 (E): C 176.360 176.360 178.398 -2.038 RESID 112 (E): CA 58.080 58.080 59.067 -0.987 RESID 112 (E): CB 30.240 30.240 29.473 0.767 RESID 113 (C): N 117.090 117.090 117.527 -0.437 RESID 113 (C): C 176.110 176.110 176.257 -0.147 RESID 113 (C): CA 61.500 61.500 62.326 -0.826 RESID 113 (C): CB 26.800 26.800 26.021 0.779 RESID 114 (D): N 118.820 118.820 121.198 -2.378 RESID 114 (D): C 178.460 178.460 178.168 0.292 RESID 114 (D): CA 57.340 57.340 57.041 0.299 RESID 114 (D): CB 41.070 41.070 40.699 0.371 RESID 115 (R): N 120.870 120.870 119.575 1.295 RESID 115 (R): C 179.440 179.440 178.575 0.865 RESID 115 (R): CA 59.650 59.650 59.359 0.291 RESID 115 (R): CB 30.700 30.700 30.013 0.687 RESID 116 (I): N 119.500 119.500 118.168 1.332 RESID 116 (I): C 177.680 177.680 178.029 -0.349 RESID 116 (I): CA 61.940 61.940 63.761 -1.821 RESID 116 (I): CB 34.720 34.720 36.726 -2.006 RESID 117 (S): N 115.890 115.890 115.593 0.297 RESID 117 (S): C 176.720 176.720 176.962 -0.242 RESID 117 (S): CA 62.630 62.630 61.831 0.799 RESID 117 (S): CB 62.660 62.660 62.503 0.157 RESID 118 (G): N 130.780 130.780 110.301 20.479 RESID 118 (G): C 176.570 176.570 175.811 0.759 RESID 118 (G): CA 47.090 47.090 46.978 0.112 RESID 119 (L): N 124.450 124.450 122.665 1.785 RESID 119 (L): C 179.470 179.470 178.947 0.523 RESID 119 (L): CA 57.810 57.810 57.830 -0.020 RESID 119 (L): CB 42.310 42.310 41.851 0.459 RESID 120 (V): N 119.140 119.140 118.976 0.164 RESID 120 (V): C 177.380 177.380 177.809 -0.429 RESID 120 (V): CA 67.430 67.430 66.886 0.544 RESID 120 (V): CB 30.870 30.870 31.344 -0.474 RESID 121 (N): N 116.650 116.650 118.430 -1.780 RESID 121 (N): C 178.330 178.330 177.995 0.335 RESID 121 (N): CA 56.670 56.670 56.773 -0.103 RESID 121 (N): CB 38.560 38.560 38.017 0.543 RESID 122 (G): N 129.450 129.450 108.542 20.908 RESID 122 (G): C 176.190 176.190 175.320 0.870 RESID 122 (G): CA 46.780 46.780 46.823 -0.043 RESID 123 (L): N 121.510 121.510 121.322 0.188 RESID 123 (L): C 179.060 179.060 179.501 -0.441 RESID 123 (L): CA 56.390 56.390 57.190 -0.800 RESID 123 (L): CB 41.590 41.590 41.582 0.008 RESID 124 (L): N 119.080 119.080 117.541 1.539 RESID 124 (L): C 177.880 177.880 178.149 -0.269 RESID 124 (L): CA 56.280 56.280 57.409 -1.129 RESID 124 (L): CB 42.300 42.300 41.869 0.431 RESID 125 (K): N 118.600 118.600 113.689 4.911 RESID 125 (K): C 176.540 176.540 176.215 0.325 RESID 125 (K): CA 56.470 56.470 55.709 0.761 RESID 125 (K): CB 32.730 32.730 32.516 0.214 RESID 126 (S): N 116.570 116.570 116.232 0.338 RESID 126 (S): C 173.590 173.590 173.101 0.489 RESID 126 (S): CA 58.550 58.550 57.847 0.703 RESID 126 (S): CB 63.880 63.880 64.368 -0.488 N HA C CA CB H RESID 3 (D): -0.062 ----- -0.285 1.222 -0.440 ----- RESID 4 (E): 0.921 ----- -0.399 -0.579 -0.071 ----- RESID 5 (S): 0.653 ----- ----- -0.540 0.078 ----- RESID 6 (I): 2.590 ----- 0.334 -0.451 1.157 ----- RESID 7 (T): 0.995 ----- -1.019 -0.499 0.369 ----- RESID 8 (R): 0.163 ----- 0.211 -0.582 0.045 ----- RESID 9 (M): 1.292 ----- 0.396 -1.127 -0.244 ----- RESID 10 (N): 1.487 ----- -1.121 -0.394 0.053 ----- RESID 11 (L): 0.231 ----- -0.241 -0.406 -0.608 ----- RESID 12 (A): -1.300 ----- 0.459 -0.189 -0.393 ----- RESID 13 (A): -1.087 ----- -0.274 0.184 -0.742 ----- RESID 14 (I): -1.775 ----- 0.514 -0.834 -0.186 ----- RESID 15 (K): 1.010 ----- -0.834 -0.701 1.025 ----- RESID 16 (K): -1.739 ----- -0.544 0.151 0.252 ----- RESID 17 (I): -0.486 ----- -0.619 -1.165 -0.117 ----- RESID 18 (D): -1.014 ----- ----- -0.523 -0.144 ----- RESID 19 (P): ----- ----- ----- -0.677 0.328 ----- RESID 20 (Y): 1.114 ----- 0.861 2.836 0.420 ----- RESID 21 (A): -0.172 ----- -1.043 3.083 1.384 ----- RESID 22 (K): -1.554 ----- -1.350 0.012 1.955 ----- RESID 23 (E): -5.634 ----- 0.046 0.302 0.179 ----- RESID 24 (I): 0.687 ----- -0.892 0.840 -0.261 ----- RESID 25 (V): 1.116 ----- -0.429 -0.492 0.388 ----- RESID 26 (D): 0.726 ----- 0.297 -0.329 0.708 ----- RESID 27 (S): -2.319 ----- -0.583 0.483 1.464 ----- RESID 28 (S): -6.444 ----- 0.854 1.745 0.916 ----- RESID 29 (S): -2.900 ----- ----- 0.486 0.094 ----- RESID 30 (H): ----- ----- ----- 0.615 ----- ----- RESID 31 (V): 1.219 ----- 0.068 -0.829 0.078 ----- RESID 32 (A): -1.761 ----- 0.120 1.084 0.166 ----- RESID 33 (F): 0.616 ----- 0.942 0.724 -0.385 ----- RESID 34 (Y): 3.997 ----- -1.224 0.887 1.411 ----- RESID 35 (T): -9.402 ----- -0.445 -1.975 -0.168 ----- RESID 36 (F): 0.081 ----- 0.157 1.793 -2.577 ----- RESID 37 (N): 3.042 ----- 0.245 -0.015 -1.719 ----- RESID 38 (S): -0.588 ----- ----- ----- -0.046 ----- RESID 39 (S): ----- ----- -0.132 -0.050 -0.642 ----- RESID 40 (Q): -0.439 ----- -1.083 -0.477 -0.326 ----- RESID 41 (N): 0.188 ----- -0.212 0.103 0.206 ----- RESID 42 (E): -5.215 ----- 0.202 -0.772 0.993 ----- RESID 43 (W): 0.458 ----- -0.874 0.441 0.825 ----- RESID 44 (E): -2.268 ----- -0.329 0.113 -0.570 ----- RESID 45 (K): -4.087 ----- 0.363 0.380 0.567 ----- RESID 46 (T): -5.183 ----- -0.725 1.162 1.837 ----- RESID 47 (D): -0.939 ----- -1.314 -1.038 -0.613 ----- RESID 48 (V): -2.478 ----- 1.006 0.570 0.557 ----- RESID 49 (E): -1.294 ----- -1.039 0.116 0.233 ----- RESID 50 (G): -1.405 ----- -0.492 0.713 ----- ----- RESID 51 (A): 3.167 ----- -1.402 1.593 -0.322 ----- RESID 52 (F): -2.098 ----- 0.353 -0.073 2.464 ----- RESID 53 (F): -2.942 ----- 0.731 1.231 0.110 ----- RESID 54 (I): -1.421 ----- 0.623 -1.207 -0.471 ----- RESID 55 (Y): -0.691 ----- -4.171 0.681 2.037 ----- RESID 56 (H): -0.633 ----- 1.332 -2.011 0.108 ----- RESID 57 (R): 1.969 ----- 0.798 0.184 1.524 ----- RESID 58 (N): -5.084 ----- -0.577 -0.533 1.819 ----- RESID 59 (A): -1.150 ----- -1.791 -0.532 0.691 ----- RESID 60 (E): -2.548 ----- ----- -0.214 0.248 ----- RESID 61 (P): ----- ----- ----- -0.468 1.222 ----- RESID 62 (F): 1.497 ----- -0.663 -0.832 -0.492 ----- RESID 63 (H): 2.938 ----- 0.674 0.472 0.786 ----- RESID 64 (S): -2.674 ----- -2.562 -1.516 1.292 ----- RESID 65 (I): 2.343 ----- 0.775 -0.077 -0.316 ----- RESID 66 (F): 1.229 ----- 1.632 -0.223 1.459 ----- RESID 67 (I): 0.051 ----- 0.608 0.134 -0.070 ----- RESID 68 (N): -0.535 ----- 0.319 -0.725 -0.376 ----- RESID 69 (N): -1.745 ----- -0.340 0.227 0.756 ----- RESID 70 (R): -3.694 ----- ----- -0.820 0.866 ----- RESID 73 (T): ----- ----- 1.622 -1.264 2.565 ----- RESID 74 (T): 2.140 ----- 0.053 1.304 -2.438 ----- RESID 75 (S): 0.640 ----- -1.428 0.157 1.017 ----- RESID 76 (F): -6.244 ----- -1.035 0.346 0.874 ----- RESID 77 (V): -2.102 ----- 0.631 -0.152 0.204 ----- RESID 78 (E): -2.104 ----- ----- -0.999 0.879 ----- RESID 79 (P): ----- ----- ----- 0.384 -0.232 ----- RESID 80 (I): 0.641 ----- -1.770 -0.313 -1.768 ----- RESID 81 (T): -1.259 ----- -1.183 -0.759 -0.479 ----- RESID 82 (G): 18.885 ----- 2.166 1.403 ----- ----- RESID 83 (S): -2.152 ----- -1.559 -0.430 -0.639 ----- RESID 84 (L): -0.239 ----- -1.005 1.073 0.239 ----- RESID 85 (E): 1.384 ----- -0.590 -0.492 1.286 ----- RESID 86 (L): -3.217 ----- 0.371 0.702 1.527 ----- RESID 87 (Q): 1.990 ----- -0.670 1.439 -1.514 ----- RESID 88 (S): 2.178 ----- 1.257 -0.551 0.601 ----- RESID 89 (Q): 1.762 ----- ----- 1.025 -0.071 ----- RESID 93 (L): ----- ----- -0.969 -0.263 0.214 ----- RESID 94 (L): -2.218 ----- 1.322 0.973 -1.964 ----- RESID 95 (Y): -3.183 ----- -1.533 1.343 0.014 ----- RESID 96 (R): -5.548 ----- ----- -1.594 0.054 ----- RESID 99 (R): ----- ----- 0.208 ----- 0.826 ----- RESID 100 (S): 0.751 ----- -0.097 0.040 0.430 ----- RESID 101 (R): -0.161 ----- 0.478 0.064 -1.991 ----- RESID 102 (I): 2.277 ----- 0.615 1.060 -0.427 ----- RESID 103 (R): 5.455 ----- -1.157 0.520 1.384 ----- RESID 104 (G): 20.161 ----- -1.071 1.924 ----- ----- RESID 105 (F): -0.233 ----- 0.408 -2.210 -0.846 ----- RESID 106 (W): 0.597 ----- ----- 0.289 0.026 ----- RESID 110 (S): ----- ----- -0.518 1.208 1.667 ----- RESID 111 (E): 2.790 ----- 0.744 0.206 -0.702 ----- RESID 112 (E): -1.155 ----- -2.038 -0.987 0.767 ----- RESID 113 (C): -0.437 ----- -0.147 -0.826 0.779 ----- RESID 114 (D): -2.378 ----- 0.292 0.299 0.371 ----- RESID 115 (R): 1.295 ----- 0.865 0.291 0.687 ----- RESID 116 (I): 1.332 ----- -0.349 -1.821 -2.006 ----- RESID 117 (S): 0.297 ----- -0.242 0.799 0.157 ----- RESID 118 (G): 20.479 ----- 0.759 0.112 ----- ----- RESID 119 (L): 1.785 ----- 0.523 -0.020 0.459 ----- RESID 120 (V): 0.164 ----- -0.429 0.544 -0.474 ----- RESID 121 (N): -1.780 ----- 0.335 -0.103 0.543 ----- RESID 122 (G): 20.908 ----- 0.870 -0.043 ----- ----- RESID 123 (L): 0.188 ----- -0.441 -0.800 0.008 ----- RESID 124 (L): 1.539 ----- -0.269 -1.129 0.431 ----- RESID 125 (K): 4.911 ----- 0.325 0.761 0.214 ----- RESID 126 (S): 0.338 ----- 0.489 0.703 -0.488 ----- DATA CS_STAT_INFO N RMS: 4.623 ppm Count: 106 Average Difference: -0.274 +/- 4.637 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 101 Average Difference: 0.157 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 113 Average Difference: -0.055 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 109 Average Difference: -0.190 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 124.296 -0.336 RESID 2 (A): C 177.620 177.620 175.609 2.011 RESID 2 (A): CA 52.910 52.910 51.302 1.608 RESID 2 (A): CB 19.050 19.050 21.270 -2.220 RESID 3 (D): N 119.570 119.570 120.753 -1.183 RESID 3 (D): C 177.150 177.150 177.057 0.093 RESID 3 (D): CA 54.800 54.800 53.243 1.557 RESID 3 (D): CB 41.610 41.610 41.304 0.305 RESID 4 (E): N 123.110 123.110 118.616 4.494 RESID 4 (E): C 177.710 177.710 178.605 -0.895 RESID 4 (E): CA 58.390 58.390 59.127 -0.737 RESID 4 (E): CB 29.800 29.800 29.656 0.144 RESID 5 (S): N 116.020 116.020 116.608 -0.588 RESID 5 (S): CA 60.870 60.870 61.275 -0.405 RESID 5 (S): CB 62.940 62.940 62.811 0.129 RESID 6 (I): N 123.790 123.790 121.102 2.688 RESID 6 (I): C 178.180 178.180 177.924 0.256 RESID 6 (I): CA 63.670 63.670 63.205 0.465 RESID 6 (I): CB 37.660 37.660 36.591 1.069 RESID 7 (T): N 117.450 117.450 116.491 0.959 RESID 7 (T): C 176.030 176.030 176.835 -0.805 RESID 7 (T): CA 66.370 66.370 67.123 -0.753 RESID 7 (T): CB 68.640 68.640 68.480 0.160 RESID 8 (R): N 120.770 120.770 120.616 0.154 RESID 8 (R): C 179.040 179.040 178.498 0.542 RESID 8 (R): CA 59.390 59.390 59.992 -0.603 RESID 8 (R): CB 29.990 29.990 30.018 -0.028 RESID 9 (M): N 119.840 119.840 118.583 1.257 RESID 9 (M): C 178.760 178.760 178.371 0.389 RESID 9 (M): CA 58.240 58.240 59.386 -1.146 RESID 9 (M): CB 31.970 31.970 32.215 -0.245 RESID 10 (N): N 120.190 120.190 118.608 1.582 RESID 10 (N): C 176.660 176.660 177.787 -1.127 RESID 10 (N): CA 55.640 55.640 55.992 -0.352 RESID 10 (N): CB 38.310 38.310 38.248 0.062 RESID 11 (L): N 121.490 121.490 121.185 0.305 RESID 11 (L): C 177.690 177.690 177.955 -0.265 RESID 11 (L): CA 57.390 57.390 57.794 -0.404 RESID 11 (L): CB 40.980 40.980 41.509 -0.529 RESID 12 (A): N 120.380 120.380 121.578 -1.198 RESID 12 (A): C 179.910 179.910 179.444 0.466 RESID 12 (A): CA 54.890 54.890 55.099 -0.209 RESID 12 (A): CB 17.560 17.560 17.929 -0.369 RESID 13 (A): N 119.960 119.960 121.070 -1.110 RESID 13 (A): C 179.740 179.740 179.983 -0.243 RESID 13 (A): CA 54.830 54.830 54.649 0.181 RESID 13 (A): CB 17.520 17.520 18.232 -0.712 RESID 14 (I): N 118.040 118.040 119.737 -1.697 RESID 14 (I): C 178.220 178.220 177.720 0.500 RESID 14 (I): CA 64.360 64.360 65.102 -0.742 RESID 14 (I): CB 37.140 37.140 37.238 -0.098 RESID 15 (K): N 118.740 118.740 117.815 0.925 RESID 15 (K): C 177.440 177.440 178.344 -0.904 RESID 15 (K): CA 57.820 57.820 58.576 -0.756 RESID 15 (K): CB 32.890 32.890 31.883 1.008 RESID 16 (K): N 115.750 115.750 117.357 -1.607 RESID 16 (K): C 177.060 177.060 177.598 -0.538 RESID 16 (K): CA 58.560 58.560 58.406 0.155 RESID 16 (K): CB 32.590 32.590 32.354 0.236 RESID 17 (I): N 115.830 115.830 116.346 -0.516 RESID 17 (I): C 175.500 175.500 176.210 -0.710 RESID 17 (I): CA 60.440 60.440 61.711 -1.271 RESID 17 (I): CB 38.960 38.960 39.401 -0.441 RESID 18 (D): N 119.320 119.320 120.481 -1.161 RESID 18 (D): CA 49.740 49.740 50.369 -0.629 RESID 18 (D): CB 40.710 40.710 40.968 -0.258 RESID 19 (P): CA 63.600 63.600 64.132 -0.533 RESID 19 (P): CB 32.010 32.010 31.701 0.309 RESID 20 (Y): N 115.540 115.540 113.460 2.080 RESID 20 (Y): C 175.350 175.350 174.691 0.659 RESID 20 (Y): CA 57.810 57.810 55.408 2.402 RESID 20 (Y): CB 37.140 37.140 36.944 0.196 RESID 21 (A): N 122.720 122.720 122.902 -0.182 RESID 21 (A): C 175.410 175.410 176.301 -0.891 RESID 21 (A): CA 54.330 54.330 51.431 2.898 RESID 21 (A): CB 20.690 20.690 19.286 1.404 RESID 22 (K): N 121.370 121.370 123.263 -1.893 RESID 22 (K): C 175.400 175.400 176.608 -1.208 RESID 22 (K): CA 56.820 56.820 57.145 -0.325 RESID 22 (K): CB 35.860 35.860 34.131 1.729 RESID 23 (E): N 113.820 113.820 119.273 -5.453 RESID 23 (E): C 174.470 174.470 174.361 0.109 RESID 23 (E): CA 55.330 55.330 55.136 0.194 RESID 23 (E): CB 33.040 33.040 32.973 0.067 RESID 24 (I): N 125.650 125.650 124.260 1.390 RESID 24 (I): C 175.360 175.360 176.378 -1.018 RESID 24 (I): CA 62.770 62.770 61.647 1.123 RESID 24 (I): CB 38.610 38.610 39.453 -0.843 RESID 25 (V): N 127.290 127.290 127.053 0.237 RESID 25 (V): C 175.240 175.240 175.997 -0.757 RESID 25 (V): CA 63.620 63.620 64.010 -0.390 RESID 25 (V): CB 33.340 33.340 32.773 0.567 RESID 26 (D): N 117.410 117.410 117.581 -0.171 RESID 26 (D): C 174.000 174.000 173.981 0.019 RESID 26 (D): CA 53.030 53.030 53.402 -0.372 RESID 26 (D): CB 44.710 44.710 44.809 -0.099 RESID 27 (S): N 115.600 115.600 117.277 -1.677 RESID 27 (S): C 172.420 172.420 172.978 -0.558 RESID 27 (S): CA 57.200 57.200 56.875 0.325 RESID 27 (S): CB 67.230 67.230 65.903 1.327 RESID 28 (S): N 113.820 113.820 119.782 -5.962 RESID 28 (S): C 176.140 176.140 175.175 0.965 RESID 28 (S): CA 57.840 57.840 56.145 1.695 RESID 28 (S): CB 65.830 65.830 65.096 0.734 RESID 29 (S): N 121.670 121.670 123.061 -1.391 RESID 29 (S): CA 61.900 61.900 61.032 0.868 RESID 29 (S): CB 63.720 63.720 63.594 0.126 RESID 30 (H): CA 56.630 56.630 55.883 0.747 RESID 31 (V): N 127.450 127.450 125.896 1.554 RESID 31 (V): C 173.480 173.480 173.414 0.066 RESID 31 (V): CA 60.330 60.330 60.857 -0.527 RESID 31 (V): CB 36.540 36.540 36.332 0.208 RESID 32 (A): N 125.580 125.580 127.662 -2.082 RESID 32 (A): C 175.260 175.260 175.143 0.117 RESID 32 (A): CA 50.810 50.810 49.951 0.859 RESID 32 (A): CB 23.020 23.020 23.176 -0.156 RESID 33 (F): N 123.530 123.530 122.355 1.175 RESID 33 (F): C 174.210 174.210 173.802 0.408 RESID 33 (F): CA 56.050 56.050 57.009 -0.959 RESID 33 (F): CB 41.020 41.020 41.916 -0.896 RESID 34 (Y): N 130.040 130.040 126.070 3.970 RESID 34 (Y): C 173.300 173.300 175.068 -1.768 RESID 34 (Y): CA 57.500 57.500 57.077 0.423 RESID 34 (Y): CB 44.150 44.150 42.712 1.438 RESID 35 (T): N 109.080 109.080 118.285 -9.205 RESID 35 (T): C 172.150 172.150 172.771 -0.621 RESID 35 (T): CA 59.670 59.670 61.895 -2.225 RESID 35 (T): CB 70.820 70.820 71.490 -0.670 RESID 36 (F): N 126.090 126.090 125.555 0.535 RESID 36 (F): C 173.570 173.570 173.638 -0.068 RESID 36 (F): CA 57.910 57.910 56.376 1.534 RESID 36 (F): CB 38.770 38.770 41.555 -2.785 RESID 37 (N): N 128.500 128.500 125.603 2.897 RESID 37 (N): C 175.280 175.280 174.705 0.575 RESID 37 (N): CA 51.530 51.530 51.724 -0.194 RESID 37 (N): CB 37.730 37.730 39.685 -1.955 RESID 38 (S): N 121.880 121.880 122.253 -0.373 RESID 38 (S): CB 63.050 63.050 63.300 -0.249 RESID 39 (S): C 175.410 175.410 175.546 -0.136 RESID 39 (S): CA 61.020 61.020 60.841 0.179 RESID 39 (S): CB 62.700 62.700 63.419 -0.719 RESID 40 (Q): N 117.370 117.370 118.842 -1.472 RESID 40 (Q): C 174.910 174.910 175.795 -0.885 RESID 40 (Q): CA 54.800 54.800 55.717 -0.917 RESID 40 (Q): CB 29.810 29.810 29.506 0.303 RESID 41 (N): N 118.400 118.400 115.965 2.435 RESID 41 (N): C 173.240 173.240 173.508 -0.268 RESID 41 (N): CA 54.200 54.200 54.055 0.145 RESID 41 (N): CB 37.640 37.640 37.877 -0.237 RESID 42 (E): N 112.910 112.910 115.886 -2.976 RESID 42 (E): C 174.620 174.620 174.352 0.268 RESID 42 (E): CA 54.110 54.110 54.958 -0.848 RESID 42 (E): CB 34.450 34.450 33.597 0.853 RESID 43 (W): N 123.140 123.140 120.553 2.587 RESID 43 (W): C 175.850 175.850 176.726 -0.876 RESID 43 (W): CA 57.640 57.640 57.186 0.454 RESID 43 (W): CB 31.610 31.610 30.918 0.692 RESID 44 (E): N 120.660 120.660 124.048 -3.388 RESID 44 (E): C 175.030 175.030 175.024 0.006 RESID 44 (E): CA 55.120 55.120 54.558 0.562 RESID 44 (E): CB 32.110 32.110 33.216 -1.106 RESID 45 (K): N 123.100 123.100 127.728 -4.628 RESID 45 (K): C 176.810 176.810 176.451 0.359 RESID 45 (K): CA 56.960 56.960 56.589 0.371 RESID 45 (K): CB 33.340 33.340 32.945 0.395 RESID 46 (T): N 114.570 114.570 118.779 -4.209 RESID 46 (T): C 174.130 174.130 174.661 -0.531 RESID 46 (T): CA 61.720 61.720 60.864 0.857 RESID 46 (T): CB 71.720 71.720 69.929 1.791 RESID 47 (D): N 118.590 118.590 119.923 -1.333 RESID 47 (D): C 174.390 174.390 175.296 -0.906 RESID 47 (D): CA 53.910 53.910 54.552 -0.642 RESID 47 (D): CB 39.870 39.870 40.333 -0.463 RESID 48 (V): N 118.730 118.730 120.950 -2.220 RESID 48 (V): C 174.840 174.840 173.785 1.055 RESID 48 (V): CA 62.360 62.360 61.623 0.737 RESID 48 (V): CB 32.390 32.390 31.276 1.114 RESID 49 (E): N 127.180 127.180 128.879 -1.699 RESID 49 (E): C 174.140 174.140 175.035 -0.895 RESID 49 (E): CA 55.230 55.230 55.147 0.083 RESID 49 (E): CB 32.870 32.870 32.476 0.394 RESID 50 (G): N 110.640 110.640 112.077 -1.437 RESID 50 (G): C 171.360 171.360 171.879 -0.519 RESID 50 (G): CA 45.720 45.720 45.048 0.672 RESID 51 (A): N 124.800 124.800 121.839 2.961 RESID 51 (A): C 174.220 174.220 175.753 -1.533 RESID 51 (A): CA 52.670 52.670 51.227 1.443 RESID 51 (A): CB 20.270 20.270 20.831 -0.561 RESID 52 (F): N 123.680 123.680 125.672 -1.992 RESID 52 (F): C 173.650 173.650 173.378 0.272 RESID 52 (F): CA 55.920 55.920 56.294 -0.374 RESID 52 (F): CB 43.700 43.700 41.306 2.394 RESID 53 (F): N 123.690 123.690 126.422 -2.732 RESID 53 (F): C 174.760 174.760 174.076 0.684 RESID 53 (F): CA 56.520 56.520 55.527 0.993 RESID 53 (F): CB 43.420 43.420 43.605 -0.185 RESID 54 (I): N 119.970 119.970 121.376 -1.406 RESID 54 (I): C 175.240 175.240 174.706 0.534 RESID 54 (I): CA 59.490 59.490 60.818 -1.328 RESID 54 (I): CB 38.890 38.890 39.460 -0.570 RESID 55 (Y): N 125.670 125.670 126.686 -1.016 RESID 55 (Y): C 170.980 170.980 175.045 -4.065 RESID 55 (Y): CA 55.320 55.320 54.406 0.914 RESID 55 (Y): CB 41.980 41.980 39.715 2.264 RESID 56 (H): N 121.710 121.710 122.937 -1.227 RESID 56 (H): C 175.000 175.000 173.592 1.408 RESID 56 (H): CA 52.730 52.730 54.702 -1.972 RESID 56 (H): CB 33.300 33.300 33.223 0.077 RESID 57 (R): N 126.870 126.870 125.036 1.834 RESID 57 (R): C 174.770 174.770 174.061 0.709 RESID 57 (R): CA 55.030 55.030 54.664 0.366 RESID 57 (R): CB 35.090 35.090 33.369 1.721 RESID 58 (N): N 115.660 115.660 121.016 -5.356 RESID 58 (N): C 173.540 173.540 174.069 -0.529 RESID 58 (N): CA 52.770 52.770 53.822 -1.052 RESID 58 (N): CB 39.180 39.180 38.067 1.113 RESID 59 (A): N 120.190 120.190 121.311 -1.121 RESID 59 (A): C 173.000 173.000 174.976 -1.976 RESID 59 (A): CA 50.340 50.340 50.814 -0.474 RESID 59 (A): CB 21.880 21.880 21.052 0.828 RESID 60 (E): N 117.270 117.270 119.824 -2.554 RESID 60 (E): CA 54.510 54.510 54.761 -0.251 RESID 60 (E): CB 29.670 29.670 29.446 0.224 RESID 61 (P): CA 62.060 62.060 62.521 -0.461 RESID 61 (P): CB 33.630 33.630 32.460 1.170 RESID 62 (F): N 120.680 120.680 119.259 1.421 RESID 62 (F): C 174.840 174.840 175.557 -0.717 RESID 62 (F): CA 60.780 60.780 61.687 -0.907 RESID 62 (F): CB 39.220 39.220 39.706 -0.486 RESID 63 (H): N 115.820 115.820 112.654 3.166 RESID 63 (H): C 174.540 174.540 173.900 0.640 RESID 63 (H): CA 55.990 55.990 55.697 0.294 RESID 63 (H): CB 34.330 34.330 33.752 0.578 RESID 64 (S): N 114.040 114.040 116.309 -2.269 RESID 64 (S): C 169.620 169.620 172.365 -2.745 RESID 64 (S): CA 55.980 55.980 57.915 -1.935 RESID 64 (S): CB 66.770 66.770 65.625 1.145 RESID 65 (I): N 125.090 125.090 123.167 1.923 RESID 65 (I): C 174.630 174.630 173.899 0.731 RESID 65 (I): CA 60.220 60.220 60.615 -0.395 RESID 65 (I): CB 40.590 40.590 40.700 -0.110 RESID 66 (F): N 127.730 127.730 126.532 1.198 RESID 66 (F): C 174.680 174.680 172.978 1.702 RESID 66 (F): CA 55.300 55.300 55.677 -0.377 RESID 66 (F): CB 45.030 45.030 43.240 1.790 RESID 67 (I): N 124.780 124.780 124.552 0.228 RESID 67 (I): C 174.180 174.180 173.666 0.514 RESID 67 (I): CA 59.670 59.670 59.641 0.029 RESID 67 (I): CB 40.720 40.720 41.233 -0.513 RESID 68 (N): N 124.620 124.620 125.026 -0.406 RESID 68 (N): C 174.260 174.260 173.890 0.370 RESID 68 (N): CA 51.070 51.070 51.844 -0.774 RESID 68 (N): CB 39.000 39.000 39.608 -0.608 RESID 69 (N): N 124.120 124.120 125.469 -1.349 RESID 69 (N): C 175.740 175.740 176.109 -0.369 RESID 69 (N): CA 53.200 53.200 52.853 0.347 RESID 69 (N): CB 39.520 39.520 38.729 0.791 RESID 70 (R): N 123.310 123.310 126.973 -3.663 RESID 70 (R): CA 56.960 56.960 59.105 -2.145 RESID 70 (R): CB 31.060 31.060 30.535 0.525 RESID 73 (T): C 175.310 175.310 173.647 1.663 RESID 73 (T): CA 62.320 62.320 63.770 -1.450 RESID 73 (T): CB 69.070 69.070 66.374 2.696 RESID 74 (T): N 119.010 119.010 117.146 1.864 RESID 74 (T): C 173.810 173.810 173.740 0.070 RESID 74 (T): CA 62.700 62.700 61.155 1.545 RESID 74 (T): CB 69.750 69.750 71.486 -1.736 RESID 75 (S): N 120.750 120.750 121.177 -0.427 RESID 75 (S): C 172.250 172.250 173.568 -1.318 RESID 75 (S): CA 58.300 58.300 58.217 0.083 RESID 75 (S): CB 65.290 65.290 64.052 1.238 RESID 76 (F): N 122.090 122.090 127.671 -5.581 RESID 76 (F): C 172.040 172.040 172.774 -0.734 RESID 76 (F): CA 57.780 57.780 57.401 0.379 RESID 76 (F): CB 43.300 43.300 41.633 1.667 RESID 77 (V): N 124.490 124.490 126.219 -1.729 RESID 77 (V): C 174.390 174.390 174.314 0.076 RESID 77 (V): CA 59.740 59.740 60.605 -0.865 RESID 77 (V): CB 35.610 35.610 35.099 0.511 RESID 78 (E): N 125.760 125.760 125.753 0.007 RESID 78 (E): CA 52.120 52.120 52.963 -0.843 RESID 78 (E): CB 33.790 33.790 33.284 0.506 RESID 79 (P): CA 62.770 62.770 62.452 0.318 RESID 79 (P): CB 32.560 32.560 32.725 -0.165 RESID 80 (I): N 123.190 123.190 123.100 0.090 RESID 80 (I): C 174.250 174.250 175.982 -1.732 RESID 80 (I): CA 61.420 61.420 61.663 -0.243 RESID 80 (I): CB 36.640 36.640 38.259 -1.619 RESID 81 (T): N 115.840 115.840 118.837 -2.997 RESID 81 (T): C 174.140 174.140 175.150 -1.010 RESID 81 (T): CA 59.500 59.500 60.559 -1.059 RESID 81 (T): CB 71.030 71.030 71.691 -0.661 RESID 82 (G): N 128.890 128.890 109.364 19.526 RESID 82 (G): C 176.630 176.630 174.593 2.037 RESID 82 (G): CA 46.420 46.420 45.035 1.385 RESID 83 (S): N 113.780 113.780 116.127 -2.347 RESID 83 (S): C 173.410 173.410 175.055 -1.645 RESID 83 (S): CA 57.840 57.840 58.490 -0.650 RESID 83 (S): CB 63.480 63.480 64.318 -0.838 RESID 84 (L): N 123.770 123.770 124.780 -1.010 RESID 84 (L): C 175.350 175.350 176.087 -0.737 RESID 84 (L): CA 56.130 56.130 55.234 0.896 RESID 84 (L): CB 42.690 42.690 42.439 0.251 RESID 85 (E): N 124.380 124.380 123.288 1.092 RESID 85 (E): C 174.280 174.280 174.877 -0.597 RESID 85 (E): CA 54.870 54.870 55.334 -0.464 RESID 85 (E): CB 33.420 33.420 32.158 1.262 RESID 86 (L): N 121.400 121.400 124.481 -3.081 RESID 86 (L): C 177.240 177.240 176.876 0.364 RESID 86 (L): CA 54.490 54.490 53.812 0.678 RESID 86 (L): CB 46.120 46.120 44.427 1.693 RESID 87 (Q): N 121.690 121.690 119.297 2.393 RESID 87 (Q): C 173.460 173.460 173.972 -0.512 RESID 87 (Q): CA 56.080 56.080 54.665 1.415 RESID 87 (Q): CB 31.770 31.770 33.136 -1.366 RESID 88 (S): N 120.000 120.000 117.233 2.767 RESID 88 (S): C 174.930 174.930 173.742 1.188 RESID 88 (S): CA 57.540 57.540 57.603 -0.063 RESID 88 (S): CB 63.750 63.750 63.080 0.670 RESID 89 (Q): N 129.170 129.170 126.922 2.248 RESID 89 (Q): CA 53.620 53.620 52.782 0.837 RESID 89 (Q): CB 29.500 29.500 29.526 -0.027 RESID 93 (L): C 173.810 173.810 174.521 -0.711 RESID 93 (L): CA 53.890 53.890 53.917 -0.027 RESID 93 (L): CB 45.790 45.790 45.065 0.725 RESID 94 (L): N 125.950 125.950 127.881 -1.931 RESID 94 (L): C 175.680 175.680 174.274 1.406 RESID 94 (L): CA 54.970 54.970 53.926 1.044 RESID 94 (L): CB 44.280 44.280 46.192 -1.912 RESID 95 (Y): N 118.250 118.250 121.063 -2.813 RESID 95 (Y): C 171.830 171.830 173.309 -1.479 RESID 95 (Y): CA 57.120 57.120 55.682 1.438 RESID 95 (Y): CB 41.610 41.610 41.354 0.256 RESID 96 (R): N 114.570 114.570 119.690 -5.120 RESID 96 (R): CA 53.200 53.200 54.807 -1.607 RESID 96 (R): CB 32.980 32.980 32.751 0.229 RESID 99 (R): C 175.470 175.470 175.174 0.296 RESID 99 (R): CB 29.380 29.380 29.272 0.108 RESID 100 (S): N 110.460 110.460 110.851 -0.391 RESID 100 (S): C 173.620 173.620 173.855 -0.235 RESID 100 (S): CA 59.570 59.570 59.829 -0.259 RESID 100 (S): CB 62.640 62.640 62.170 0.470 RESID 101 (R): N 119.500 119.500 119.394 0.106 RESID 101 (R): C 174.900 174.900 174.673 0.227 RESID 101 (R): CA 55.510 55.510 55.427 0.083 RESID 101 (R): CB 30.470 30.470 32.360 -1.890 RESID 102 (I): N 124.730 124.730 121.713 3.017 RESID 102 (I): C 175.360 175.360 174.788 0.572 RESID 102 (I): CA 61.670 61.670 60.597 1.073 RESID 102 (I): CB 38.730 38.730 39.161 -0.431 RESID 103 (R): N 130.770 130.770 125.001 5.769 RESID 103 (R): C 173.480 173.480 174.312 -0.832 RESID 103 (R): CA 54.830 54.830 54.123 0.707 RESID 103 (R): CB 36.290 36.290 34.718 1.572 RESID 104 (G): N 128.260 128.260 107.466 20.794 RESID 104 (G): C 170.890 170.890 171.408 -0.518 RESID 104 (G): CA 46.440 46.440 43.849 2.591 RESID 105 (F): N 118.120 118.120 117.799 0.321 RESID 105 (F): C 173.920 173.920 173.498 0.422 RESID 105 (F): CA 54.660 54.660 56.329 -1.669 RESID 105 (F): CB 43.220 43.220 43.704 -0.484 RESID 106 (W): N 124.290 124.290 124.327 -0.037 RESID 106 (W): CA 56.410 56.410 56.538 -0.128 RESID 106 (W): CB 31.880 31.880 32.133 -0.253 RESID 110 (S): C 175.240 175.240 175.874 -0.634 RESID 110 (S): CA 62.920 62.920 61.883 1.037 RESID 110 (S): CB 64.980 64.980 63.165 1.815 RESID 111 (E): N 122.310 122.310 121.553 0.757 RESID 111 (E): C 179.150 179.150 178.483 0.667 RESID 111 (E): CA 59.540 59.540 59.384 0.156 RESID 111 (E): CB 28.570 28.570 29.144 -0.574 RESID 112 (E): N 118.920 118.920 120.060 -1.140 RESID 112 (E): C 176.360 176.360 178.393 -2.033 RESID 112 (E): CA 58.080 58.080 59.013 -0.933 RESID 112 (E): CB 30.240 30.240 29.448 0.792 RESID 113 (C): N 117.090 117.090 117.437 -0.347 RESID 113 (C): C 176.110 176.110 176.256 -0.146 RESID 113 (C): CA 61.500 61.500 62.390 -0.890 RESID 113 (C): CB 26.800 26.800 26.067 0.733 RESID 114 (D): N 118.820 118.820 121.225 -2.405 RESID 114 (D): C 178.460 178.460 178.124 0.336 RESID 114 (D): CA 57.340 57.340 57.044 0.296 RESID 114 (D): CB 41.070 41.070 40.698 0.372 RESID 115 (R): N 120.870 120.870 119.582 1.288 RESID 115 (R): C 179.440 179.440 178.586 0.854 RESID 115 (R): CA 59.650 59.650 59.343 0.307 RESID 115 (R): CB 30.700 30.700 30.016 0.684 RESID 116 (I): N 119.500 119.500 118.278 1.222 RESID 116 (I): C 177.680 177.680 177.911 -0.231 RESID 116 (I): CA 61.940 61.940 63.740 -1.800 RESID 116 (I): CB 34.720 34.720 36.678 -1.958 RESID 117 (S): N 115.890 115.890 116.049 -0.159 RESID 117 (S): C 176.720 176.720 176.792 -0.072 RESID 117 (S): CA 62.630 62.630 61.445 1.185 RESID 117 (S): CB 62.660 62.660 62.819 -0.159 RESID 118 (G): N 130.780 130.780 110.486 20.294 RESID 118 (G): C 176.570 176.570 175.846 0.724 RESID 118 (G): CA 47.090 47.090 46.985 0.105 RESID 119 (L): N 124.450 124.450 122.493 1.957 RESID 119 (L): C 179.470 179.470 178.980 0.490 RESID 119 (L): CA 57.810 57.810 57.791 0.019 RESID 119 (L): CB 42.310 42.310 41.814 0.496 RESID 120 (V): N 119.140 119.140 119.366 -0.226 RESID 120 (V): C 177.380 177.380 177.989 -0.609 RESID 120 (V): CA 67.430 67.430 66.641 0.789 RESID 120 (V): CB 30.870 30.870 31.188 -0.318 RESID 121 (N): N 116.650 116.650 118.538 -1.888 RESID 121 (N): C 178.330 178.330 178.052 0.278 RESID 121 (N): CA 56.670 56.670 56.155 0.515 RESID 121 (N): CB 38.560 38.560 37.695 0.865 RESID 122 (G): N 129.450 129.450 108.692 20.758 RESID 122 (G): C 176.190 176.190 176.144 0.046 RESID 122 (G): CA 46.780 46.780 46.916 -0.137 RESID 123 (L): N 121.510 121.510 122.518 -1.008 RESID 123 (L): C 179.060 179.060 179.521 -0.461 RESID 123 (L): CA 56.390 56.390 57.408 -1.018 RESID 123 (L): CB 41.590 41.590 41.584 0.007 RESID 124 (L): N 119.080 119.080 117.527 1.553 RESID 124 (L): C 177.880 177.880 178.260 -0.380 RESID 124 (L): CA 56.280 56.280 57.397 -1.117 RESID 124 (L): CB 42.300 42.300 41.699 0.601 RESID 125 (K): N 118.600 118.600 114.772 3.828 RESID 125 (K): C 176.540 176.540 176.493 0.047 RESID 125 (K): CA 56.470 56.470 56.196 0.274 RESID 125 (K): CB 32.730 32.730 32.619 0.111 RESID 126 (S): N 116.570 116.570 116.731 -0.161 RESID 126 (S): C 173.590 173.590 173.146 0.444 RESID 126 (S): CA 58.550 58.550 57.829 0.721 RESID 126 (S): CB 63.880 63.880 65.728 -1.848 N HA C CA CB H RESID 3 (D): -1.183 ----- 0.093 1.557 0.305 ----- RESID 4 (E): 4.494 ----- -0.895 -0.737 0.144 ----- RESID 5 (S): -0.588 ----- ----- -0.405 0.129 ----- RESID 6 (I): 2.688 ----- 0.256 0.465 1.069 ----- RESID 7 (T): 0.959 ----- -0.805 -0.753 0.160 ----- RESID 8 (R): 0.154 ----- 0.542 -0.603 -0.028 ----- RESID 9 (M): 1.257 ----- 0.389 -1.146 -0.245 ----- RESID 10 (N): 1.582 ----- -1.127 -0.352 0.062 ----- RESID 11 (L): 0.305 ----- -0.265 -0.404 -0.529 ----- RESID 12 (A): -1.198 ----- 0.466 -0.209 -0.369 ----- RESID 13 (A): -1.110 ----- -0.243 0.181 -0.712 ----- RESID 14 (I): -1.697 ----- 0.500 -0.742 -0.098 ----- RESID 15 (K): 0.925 ----- -0.904 -0.756 1.008 ----- RESID 16 (K): -1.607 ----- -0.538 0.155 0.236 ----- RESID 17 (I): -0.516 ----- -0.710 -1.271 -0.441 ----- RESID 18 (D): -1.161 ----- ----- -0.629 -0.258 ----- RESID 19 (P): ----- ----- ----- -0.533 0.309 ----- RESID 20 (Y): 2.080 ----- 0.659 2.402 0.196 ----- RESID 21 (A): -0.182 ----- -0.891 2.898 1.404 ----- RESID 22 (K): -1.893 ----- -1.208 -0.325 1.729 ----- RESID 23 (E): -5.453 ----- 0.109 0.194 0.067 ----- RESID 24 (I): 1.390 ----- -1.018 1.123 -0.843 ----- RESID 25 (V): 0.237 ----- -0.757 -0.390 0.567 ----- RESID 26 (D): -0.171 ----- 0.019 -0.372 -0.099 ----- RESID 27 (S): -1.677 ----- -0.558 0.325 1.327 ----- RESID 28 (S): -5.962 ----- 0.965 1.695 0.734 ----- RESID 29 (S): -1.391 ----- ----- 0.868 0.126 ----- RESID 30 (H): ----- ----- ----- 0.747 ----- ----- RESID 31 (V): 1.554 ----- 0.066 -0.527 0.208 ----- RESID 32 (A): -2.082 ----- 0.117 0.859 -0.156 ----- RESID 33 (F): 1.175 ----- 0.408 -0.959 -0.896 ----- RESID 34 (Y): 3.970 ----- -1.768 0.423 1.438 ----- RESID 35 (T): -9.205 ----- -0.621 -2.225 -0.670 ----- RESID 36 (F): 0.535 ----- -0.068 1.534 -2.785 ----- RESID 37 (N): 2.897 ----- 0.575 -0.194 -1.955 ----- RESID 38 (S): -0.373 ----- ----- ----- -0.249 ----- RESID 39 (S): ----- ----- -0.136 0.179 -0.719 ----- RESID 40 (Q): -1.472 ----- -0.885 -0.917 0.303 ----- RESID 41 (N): 2.435 ----- -0.268 0.145 -0.237 ----- RESID 42 (E): -2.976 ----- 0.268 -0.848 0.853 ----- RESID 43 (W): 2.587 ----- -0.876 0.454 0.692 ----- RESID 44 (E): -3.388 ----- 0.006 0.562 -1.106 ----- RESID 45 (K): -4.628 ----- 0.359 0.371 0.395 ----- RESID 46 (T): -4.209 ----- -0.531 0.857 1.791 ----- RESID 47 (D): -1.333 ----- -0.906 -0.642 -0.463 ----- RESID 48 (V): -2.220 ----- 1.055 0.737 1.114 ----- RESID 49 (E): -1.699 ----- -0.895 0.083 0.394 ----- RESID 50 (G): -1.437 ----- -0.519 0.672 ----- ----- RESID 51 (A): 2.961 ----- -1.533 1.443 -0.561 ----- RESID 52 (F): -1.992 ----- 0.272 -0.374 2.394 ----- RESID 53 (F): -2.732 ----- 0.684 0.993 -0.185 ----- RESID 54 (I): -1.406 ----- 0.534 -1.328 -0.570 ----- RESID 55 (Y): -1.016 ----- -4.065 0.914 2.264 ----- RESID 56 (H): -1.227 ----- 1.408 -1.972 0.077 ----- RESID 57 (R): 1.834 ----- 0.709 0.366 1.721 ----- RESID 58 (N): -5.356 ----- -0.529 -1.052 1.113 ----- RESID 59 (A): -1.121 ----- -1.976 -0.474 0.828 ----- RESID 60 (E): -2.554 ----- ----- -0.251 0.224 ----- RESID 61 (P): ----- ----- ----- -0.461 1.170 ----- RESID 62 (F): 1.421 ----- -0.717 -0.907 -0.486 ----- RESID 63 (H): 3.166 ----- 0.640 0.294 0.578 ----- RESID 64 (S): -2.269 ----- -2.745 -1.935 1.145 ----- RESID 65 (I): 1.923 ----- 0.731 -0.395 -0.110 ----- RESID 66 (F): 1.198 ----- 1.702 -0.377 1.790 ----- RESID 67 (I): 0.228 ----- 0.514 0.029 -0.513 ----- RESID 68 (N): -0.406 ----- 0.370 -0.774 -0.608 ----- RESID 69 (N): -1.349 ----- -0.369 0.347 0.791 ----- RESID 70 (R): -3.663 ----- ----- -2.145 0.525 ----- RESID 73 (T): ----- ----- 1.663 -1.450 2.696 ----- RESID 74 (T): 1.864 ----- 0.070 1.545 -1.736 ----- RESID 75 (S): -0.427 ----- -1.318 0.083 1.238 ----- RESID 76 (F): -5.581 ----- -0.734 0.379 1.667 ----- RESID 77 (V): -1.729 ----- 0.076 -0.865 0.511 ----- RESID 78 (E): 0.007 ----- ----- -0.843 0.506 ----- RESID 79 (P): ----- ----- ----- 0.318 -0.165 ----- RESID 80 (I): 0.090 ----- -1.732 -0.243 -1.619 ----- RESID 81 (T): -2.997 ----- -1.010 -1.059 -0.661 ----- RESID 82 (G): 19.526 ----- 2.037 1.385 ----- ----- RESID 83 (S): -2.347 ----- -1.645 -0.650 -0.838 ----- RESID 84 (L): -1.010 ----- -0.737 0.896 0.251 ----- RESID 85 (E): 1.092 ----- -0.597 -0.464 1.262 ----- RESID 86 (L): -3.081 ----- 0.364 0.678 1.693 ----- RESID 87 (Q): 2.393 ----- -0.512 1.415 -1.366 ----- RESID 88 (S): 2.767 ----- 1.188 -0.063 0.670 ----- RESID 89 (Q): 2.248 ----- ----- 0.837 -0.027 ----- RESID 93 (L): ----- ----- -0.711 -0.027 0.725 ----- RESID 94 (L): -1.931 ----- 1.406 1.044 -1.912 ----- RESID 95 (Y): -2.813 ----- -1.479 1.438 0.256 ----- RESID 96 (R): -5.120 ----- ----- -1.607 0.229 ----- RESID 99 (R): ----- ----- 0.296 ----- 0.108 ----- RESID 100 (S): -0.391 ----- -0.235 -0.259 0.470 ----- RESID 101 (R): 0.106 ----- 0.227 0.083 -1.890 ----- RESID 102 (I): 3.017 ----- 0.572 1.073 -0.431 ----- RESID 103 (R): 5.769 ----- -0.832 0.707 1.572 ----- RESID 104 (G): 20.794 ----- -0.518 2.591 ----- ----- RESID 105 (F): 0.321 ----- 0.422 -1.669 -0.484 ----- RESID 106 (W): -0.037 ----- ----- -0.128 -0.253 ----- RESID 110 (S): ----- ----- -0.634 1.037 1.815 ----- RESID 111 (E): 0.757 ----- 0.667 0.156 -0.574 ----- RESID 112 (E): -1.140 ----- -2.033 -0.933 0.792 ----- RESID 113 (C): -0.347 ----- -0.146 -0.890 0.733 ----- RESID 114 (D): -2.405 ----- 0.336 0.296 0.372 ----- RESID 115 (R): 1.288 ----- 0.854 0.307 0.684 ----- RESID 116 (I): 1.222 ----- -0.231 -1.800 -1.958 ----- RESID 117 (S): -0.159 ----- -0.072 1.185 -0.159 ----- RESID 118 (G): 20.294 ----- 0.724 0.105 ----- ----- RESID 119 (L): 1.957 ----- 0.490 0.019 0.496 ----- RESID 120 (V): -0.226 ----- -0.609 0.789 -0.318 ----- RESID 121 (N): -1.888 ----- 0.278 0.515 0.865 ----- RESID 122 (G): 20.758 ----- 0.046 -0.137 ----- ----- RESID 123 (L): -1.008 ----- -0.461 -1.018 0.007 ----- RESID 124 (L): 1.553 ----- -0.380 -1.117 0.601 ----- RESID 125 (K): 3.828 ----- 0.047 0.274 0.111 ----- RESID 126 (S): -0.161 ----- 0.444 0.721 -1.848 ----- DATA CS_STAT_INFO N RMS: 4.644 ppm Count: 106 Average Difference: -0.326 +/- 4.655 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 101 Average Difference: 0.171 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 113 Average Difference: -0.015 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 109 Average Difference: -0.159 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 126.482 -2.522 RESID 2 (A): C 177.620 177.620 176.357 1.263 RESID 2 (A): CA 52.910 52.910 52.248 0.662 RESID 2 (A): CB 19.050 19.050 19.408 -0.358 RESID 3 (D): N 119.570 119.570 121.745 -2.175 RESID 3 (D): C 177.150 177.150 176.538 0.612 RESID 3 (D): CA 54.800 54.800 53.611 1.189 RESID 3 (D): CB 41.610 41.610 41.352 0.258 RESID 4 (E): N 123.110 123.110 119.302 3.808 RESID 4 (E): C 177.710 177.710 177.935 -0.225 RESID 4 (E): CA 58.390 58.390 59.248 -0.859 RESID 4 (E): CB 29.800 29.800 29.729 0.071 RESID 5 (S): N 116.020 116.020 115.988 0.032 RESID 5 (S): CA 60.870 60.870 61.854 -0.984 RESID 5 (S): CB 62.940 62.940 62.482 0.458 RESID 6 (I): N 123.790 123.790 120.981 2.809 RESID 6 (I): C 178.180 178.180 177.793 0.387 RESID 6 (I): CA 63.670 63.670 64.433 -0.763 RESID 6 (I): CB 37.660 37.660 36.417 1.243 RESID 7 (T): N 117.450 117.450 116.843 0.607 RESID 7 (T): C 176.030 176.030 176.958 -0.928 RESID 7 (T): CA 66.370 66.370 66.849 -0.479 RESID 7 (T): CB 68.640 68.640 68.389 0.251 RESID 8 (R): N 120.770 120.770 121.615 -0.845 RESID 8 (R): C 179.040 179.040 178.400 0.640 RESID 8 (R): CA 59.390 59.390 59.949 -0.559 RESID 8 (R): CB 29.990 29.990 30.027 -0.037 RESID 9 (M): N 119.840 119.840 118.741 1.099 RESID 9 (M): C 178.760 178.760 177.983 0.777 RESID 9 (M): CA 58.240 58.240 59.350 -1.111 RESID 9 (M): CB 31.970 31.970 32.463 -0.493 RESID 10 (N): N 120.190 120.190 118.626 1.564 RESID 10 (N): C 176.660 176.660 177.624 -0.964 RESID 10 (N): CA 55.640 55.640 56.481 -0.841 RESID 10 (N): CB 38.310 38.310 38.484 -0.174 RESID 11 (L): N 121.490 121.490 120.715 0.775 RESID 11 (L): C 177.690 177.690 177.850 -0.160 RESID 11 (L): CA 57.390 57.390 57.743 -0.353 RESID 11 (L): CB 40.980 40.980 41.573 -0.593 RESID 12 (A): N 120.380 120.380 121.572 -1.192 RESID 12 (A): C 179.910 179.910 179.445 0.465 RESID 12 (A): CA 54.890 54.890 55.095 -0.205 RESID 12 (A): CB 17.560 17.560 17.931 -0.371 RESID 13 (A): N 119.960 119.960 121.064 -1.104 RESID 13 (A): C 179.740 179.740 179.974 -0.234 RESID 13 (A): CA 54.830 54.830 54.632 0.198 RESID 13 (A): CB 17.520 17.520 18.222 -0.702 RESID 14 (I): N 118.040 118.040 119.722 -1.682 RESID 14 (I): C 178.220 178.220 177.690 0.530 RESID 14 (I): CA 64.360 64.360 65.081 -0.720 RESID 14 (I): CB 37.140 37.140 37.227 -0.087 RESID 15 (K): N 118.740 118.740 117.349 1.391 RESID 15 (K): C 177.440 177.440 178.439 -0.999 RESID 15 (K): CA 57.820 57.820 58.553 -0.733 RESID 15 (K): CB 32.890 32.890 31.818 1.072 RESID 16 (K): N 115.750 115.750 118.911 -3.161 RESID 16 (K): C 177.060 177.060 177.457 -0.397 RESID 16 (K): CA 58.560 58.560 58.725 -0.165 RESID 16 (K): CB 32.590 32.590 32.562 0.028 RESID 17 (I): N 115.830 115.830 116.248 -0.418 RESID 17 (I): C 175.500 175.500 176.173 -0.673 RESID 17 (I): CA 60.440 60.440 61.957 -1.517 RESID 17 (I): CB 38.960 38.960 39.278 -0.318 RESID 18 (D): N 119.320 119.320 120.544 -1.224 RESID 18 (D): CA 49.740 49.740 50.324 -0.584 RESID 18 (D): CB 40.710 40.710 41.031 -0.321 RESID 19 (P): CA 63.600 63.600 64.132 -0.532 RESID 19 (P): CB 32.010 32.010 31.762 0.248 RESID 20 (Y): N 115.540 115.540 113.518 2.022 RESID 20 (Y): C 175.350 175.350 174.527 0.823 RESID 20 (Y): CA 57.810 57.810 55.059 2.751 RESID 20 (Y): CB 37.140 37.140 36.918 0.222 RESID 21 (A): N 122.720 122.720 123.363 -0.643 RESID 21 (A): C 175.410 175.410 175.973 -0.563 RESID 21 (A): CA 54.330 54.330 51.351 2.979 RESID 21 (A): CB 20.690 20.690 18.837 1.853 RESID 22 (K): N 121.370 121.370 124.979 -3.609 RESID 22 (K): C 175.400 175.400 176.555 -1.155 RESID 22 (K): CA 56.820 56.820 56.760 0.060 RESID 22 (K): CB 35.860 35.860 34.346 1.514 RESID 23 (E): N 113.820 113.820 118.650 -4.830 RESID 23 (E): C 174.470 174.470 174.641 -0.171 RESID 23 (E): CA 55.330 55.330 55.030 0.300 RESID 23 (E): CB 33.040 33.040 32.947 0.093 RESID 24 (I): N 125.650 125.650 124.507 1.143 RESID 24 (I): C 175.360 175.360 176.273 -0.913 RESID 24 (I): CA 62.770 62.770 61.832 0.938 RESID 24 (I): CB 38.610 38.610 39.331 -0.721 RESID 25 (V): N 127.290 127.290 125.910 1.380 RESID 25 (V): C 175.240 175.240 175.702 -0.462 RESID 25 (V): CA 63.620 63.620 64.076 -0.456 RESID 25 (V): CB 33.340 33.340 32.963 0.377 RESID 26 (D): N 117.410 117.410 117.139 0.271 RESID 26 (D): C 174.000 174.000 173.701 0.299 RESID 26 (D): CA 53.030 53.030 53.492 -0.462 RESID 26 (D): CB 44.710 44.710 44.251 0.459 RESID 27 (S): N 115.600 115.600 117.607 -2.007 RESID 27 (S): C 172.420 172.420 172.879 -0.459 RESID 27 (S): CA 57.200 57.200 56.629 0.571 RESID 27 (S): CB 67.230 67.230 65.697 1.533 RESID 28 (S): N 113.820 113.820 119.842 -6.022 RESID 28 (S): C 176.140 176.140 175.618 0.522 RESID 28 (S): CA 57.840 57.840 55.727 2.113 RESID 28 (S): CB 65.830 65.830 64.774 1.056 RESID 29 (S): N 121.670 121.670 124.531 -2.861 RESID 29 (S): CA 61.900 61.900 61.428 0.472 RESID 29 (S): CB 63.720 63.720 63.519 0.201 RESID 30 (H): CA 56.630 56.630 55.894 0.736 RESID 31 (V): N 127.450 127.450 126.077 1.373 RESID 31 (V): C 173.480 173.480 173.398 0.082 RESID 31 (V): CA 60.330 60.330 61.005 -0.675 RESID 31 (V): CB 36.540 36.540 36.459 0.081 RESID 32 (A): N 125.580 125.580 126.665 -1.085 RESID 32 (A): C 175.260 175.260 175.227 0.033 RESID 32 (A): CA 50.810 50.810 49.913 0.897 RESID 32 (A): CB 23.020 23.020 23.030 -0.010 RESID 33 (F): N 123.530 123.530 122.474 1.056 RESID 33 (F): C 174.210 174.210 173.687 0.523 RESID 33 (F): CA 56.050 56.050 56.938 -0.888 RESID 33 (F): CB 41.020 41.020 41.969 -0.949 RESID 34 (Y): N 130.040 130.040 126.234 3.806 RESID 34 (Y): C 173.300 173.300 175.429 -2.129 RESID 34 (Y): CA 57.500 57.500 57.248 0.252 RESID 34 (Y): CB 44.150 44.150 43.157 0.993 RESID 35 (T): N 109.080 109.080 118.636 -9.556 RESID 35 (T): C 172.150 172.150 172.691 -0.541 RESID 35 (T): CA 59.670 59.670 61.689 -2.019 RESID 35 (T): CB 70.820 70.820 71.607 -0.787 RESID 36 (F): N 126.090 126.090 125.906 0.184 RESID 36 (F): C 173.570 173.570 173.714 -0.144 RESID 36 (F): CA 57.910 57.910 56.253 1.657 RESID 36 (F): CB 38.770 38.770 41.295 -2.526 RESID 37 (N): N 128.500 128.500 125.646 2.854 RESID 37 (N): C 175.280 175.280 174.416 0.864 RESID 37 (N): CA 51.530 51.530 51.801 -0.271 RESID 37 (N): CB 37.730 37.730 39.712 -1.982 RESID 38 (S): N 121.880 121.880 121.142 0.738 RESID 38 (S): CB 63.050 63.050 63.471 -0.421 RESID 39 (S): C 175.410 175.410 175.848 -0.438 RESID 39 (S): CA 61.020 61.020 60.886 0.134 RESID 39 (S): CB 62.700 62.700 63.381 -0.681 RESID 40 (Q): N 117.370 117.370 118.553 -1.183 RESID 40 (Q): C 174.910 174.910 175.791 -0.881 RESID 40 (Q): CA 54.800 54.800 55.609 -0.809 RESID 40 (Q): CB 29.810 29.810 29.632 0.178 RESID 41 (N): N 118.400 118.400 116.346 2.054 RESID 41 (N): C 173.240 173.240 173.502 -0.262 RESID 41 (N): CA 54.200 54.200 54.219 -0.019 RESID 41 (N): CB 37.640 37.640 37.776 -0.136 RESID 42 (E): N 112.910 112.910 116.972 -4.062 RESID 42 (E): C 174.620 174.620 174.379 0.241 RESID 42 (E): CA 54.110 54.110 54.982 -0.872 RESID 42 (E): CB 34.450 34.450 33.449 1.002 RESID 43 (W): N 123.140 123.140 120.897 2.243 RESID 43 (W): C 175.850 175.850 176.924 -1.074 RESID 43 (W): CA 57.640 57.640 57.144 0.496 RESID 43 (W): CB 31.610 31.610 30.915 0.696 RESID 44 (E): N 120.660 120.660 123.161 -2.501 RESID 44 (E): C 175.030 175.030 175.762 -0.732 RESID 44 (E): CA 55.120 55.120 55.290 -0.170 RESID 44 (E): CB 32.110 32.110 32.948 -0.838 RESID 45 (K): N 123.100 123.100 125.297 -2.197 RESID 45 (K): C 176.810 176.810 176.515 0.295 RESID 45 (K): CA 56.960 56.960 56.256 0.704 RESID 45 (K): CB 33.340 33.340 32.720 0.620 RESID 46 (T): N 114.570 114.570 115.953 -1.383 RESID 46 (T): C 174.130 174.130 174.538 -0.408 RESID 46 (T): CA 61.720 61.720 60.665 1.055 RESID 46 (T): CB 71.720 71.720 69.576 2.144 RESID 47 (D): N 118.590 118.590 118.752 -0.162 RESID 47 (D): C 174.390 174.390 175.554 -1.164 RESID 47 (D): CA 53.910 53.910 53.886 0.024 RESID 47 (D): CB 39.870 39.870 39.905 -0.035 RESID 48 (V): N 118.730 118.730 121.067 -2.337 RESID 48 (V): C 174.840 174.840 173.856 0.984 RESID 48 (V): CA 62.360 62.360 61.617 0.743 RESID 48 (V): CB 32.390 32.390 32.203 0.187 RESID 49 (E): N 127.180 127.180 128.589 -1.409 RESID 49 (E): C 174.140 174.140 175.136 -0.996 RESID 49 (E): CA 55.230 55.230 55.036 0.194 RESID 49 (E): CB 32.870 32.870 32.598 0.272 RESID 50 (G): N 110.640 110.640 112.011 -1.371 RESID 50 (G): C 171.360 171.360 171.806 -0.446 RESID 50 (G): CA 45.720 45.720 44.922 0.798 RESID 51 (A): N 124.800 124.800 121.797 3.003 RESID 51 (A): C 174.220 174.220 175.714 -1.494 RESID 51 (A): CA 52.670 52.670 51.235 1.435 RESID 51 (A): CB 20.270 20.270 20.708 -0.438 RESID 52 (F): N 123.680 123.680 125.813 -2.133 RESID 52 (F): C 173.650 173.650 173.289 0.361 RESID 52 (F): CA 55.920 55.920 56.005 -0.085 RESID 52 (F): CB 43.700 43.700 41.105 2.595 RESID 53 (F): N 123.690 123.690 126.722 -3.032 RESID 53 (F): C 174.760 174.760 174.053 0.707 RESID 53 (F): CA 56.520 56.520 55.308 1.212 RESID 53 (F): CB 43.420 43.420 43.325 0.095 RESID 54 (I): N 119.970 119.970 121.437 -1.467 RESID 54 (I): C 175.240 175.240 174.660 0.580 RESID 54 (I): CA 59.490 59.490 60.733 -1.243 RESID 54 (I): CB 38.890 38.890 39.360 -0.470 RESID 55 (Y): N 125.670 125.670 126.535 -0.865 RESID 55 (Y): C 170.980 170.980 175.170 -4.190 RESID 55 (Y): CA 55.320 55.320 54.567 0.753 RESID 55 (Y): CB 41.980 41.980 39.876 2.104 RESID 56 (H): N 121.710 121.710 122.586 -0.876 RESID 56 (H): C 175.000 175.000 173.696 1.304 RESID 56 (H): CA 52.730 52.730 54.732 -2.002 RESID 56 (H): CB 33.300 33.300 33.207 0.093 RESID 57 (R): N 126.870 126.870 125.179 1.691 RESID 57 (R): C 174.770 174.770 174.137 0.633 RESID 57 (R): CA 55.030 55.030 54.709 0.321 RESID 57 (R): CB 35.090 35.090 33.331 1.758 RESID 58 (N): N 115.660 115.660 121.187 -5.527 RESID 58 (N): C 173.540 173.540 174.086 -0.546 RESID 58 (N): CA 52.770 52.770 53.760 -0.989 RESID 58 (N): CB 39.180 39.180 38.064 1.116 RESID 59 (A): N 120.190 120.190 121.145 -0.955 RESID 59 (A): C 173.000 173.000 174.805 -1.805 RESID 59 (A): CA 50.340 50.340 50.760 -0.420 RESID 59 (A): CB 21.880 21.880 21.045 0.835 RESID 60 (E): N 117.270 117.270 119.585 -2.315 RESID 60 (E): CA 54.510 54.510 54.067 0.443 RESID 60 (E): CB 29.670 29.670 30.196 -0.526 RESID 61 (P): CA 62.060 62.060 62.495 -0.434 RESID 61 (P): CB 33.630 33.630 32.399 1.231 RESID 62 (F): N 120.680 120.680 119.153 1.527 RESID 62 (F): C 174.840 174.840 175.514 -0.674 RESID 62 (F): CA 60.780 60.780 61.647 -0.867 RESID 62 (F): CB 39.220 39.220 39.648 -0.428 RESID 63 (H): N 115.820 115.820 112.387 3.433 RESID 63 (H): C 174.540 174.540 173.928 0.612 RESID 63 (H): CA 55.990 55.990 55.675 0.316 RESID 63 (H): CB 34.330 34.330 33.874 0.456 RESID 64 (S): N 114.040 114.040 116.102 -2.062 RESID 64 (S): C 169.620 169.620 172.369 -2.749 RESID 64 (S): CA 55.980 55.980 58.045 -2.065 RESID 64 (S): CB 66.770 66.770 65.711 1.059 RESID 65 (I): N 125.090 125.090 123.298 1.792 RESID 65 (I): C 174.630 174.630 173.825 0.805 RESID 65 (I): CA 60.220 60.220 60.468 -0.248 RESID 65 (I): CB 40.590 40.590 40.885 -0.295 RESID 66 (F): N 127.730 127.730 126.450 1.280 RESID 66 (F): C 174.680 174.680 173.053 1.627 RESID 66 (F): CA 55.300 55.300 55.754 -0.454 RESID 66 (F): CB 45.030 45.030 43.566 1.464 RESID 67 (I): N 124.780 124.780 124.553 0.227 RESID 67 (I): C 174.180 174.180 173.825 0.355 RESID 67 (I): CA 59.670 59.670 59.573 0.097 RESID 67 (I): CB 40.720 40.720 40.999 -0.279 RESID 68 (N): N 124.620 124.620 125.014 -0.394 RESID 68 (N): C 174.260 174.260 174.011 0.249 RESID 68 (N): CA 51.070 51.070 51.921 -0.851 RESID 68 (N): CB 39.000 39.000 39.536 -0.536 RESID 69 (N): N 124.120 124.120 125.586 -1.466 RESID 69 (N): C 175.740 175.740 175.715 0.025 RESID 69 (N): CA 53.200 53.200 52.941 0.259 RESID 69 (N): CB 39.520 39.520 38.901 0.619 RESID 70 (R): N 123.310 123.310 127.981 -4.671 RESID 70 (R): CA 56.960 56.960 58.822 -1.862 RESID 70 (R): CB 31.060 31.060 30.565 0.495 RESID 73 (T): C 175.310 175.310 173.502 1.808 RESID 73 (T): CA 62.320 62.320 63.776 -1.456 RESID 73 (T): CB 69.070 69.070 66.363 2.707 RESID 74 (T): N 119.010 119.010 117.151 1.859 RESID 74 (T): C 173.810 173.810 173.542 0.268 RESID 74 (T): CA 62.700 62.700 61.692 1.008 RESID 74 (T): CB 69.750 69.750 72.424 -2.674 RESID 75 (S): N 120.750 120.750 120.066 0.684 RESID 75 (S): C 172.250 172.250 173.582 -1.332 RESID 75 (S): CA 58.300 58.300 57.961 0.339 RESID 75 (S): CB 65.290 65.290 64.192 1.097 RESID 76 (F): N 122.090 122.090 126.531 -4.441 RESID 76 (F): C 172.040 172.040 172.894 -0.854 RESID 76 (F): CA 57.780 57.780 57.302 0.478 RESID 76 (F): CB 43.300 43.300 42.483 0.817 RESID 77 (V): N 124.490 124.490 126.038 -1.548 RESID 77 (V): C 174.390 174.390 173.763 0.627 RESID 77 (V): CA 59.740 59.740 59.721 0.019 RESID 77 (V): CB 35.610 35.610 34.802 0.808 RESID 78 (E): N 125.760 125.760 127.220 -1.460 RESID 78 (E): CA 52.120 52.120 52.806 -0.686 RESID 78 (E): CB 33.790 33.790 33.533 0.257 RESID 79 (P): CA 62.770 62.770 62.440 0.330 RESID 79 (P): CB 32.560 32.560 32.721 -0.161 RESID 80 (I): N 123.190 123.190 123.968 -0.778 RESID 80 (I): C 174.250 174.250 175.982 -1.732 RESID 80 (I): CA 61.420 61.420 61.474 -0.054 RESID 80 (I): CB 36.640 36.640 37.661 -1.021 RESID 81 (T): N 115.840 115.840 120.246 -4.406 RESID 81 (T): C 174.140 174.140 175.776 -1.636 RESID 81 (T): CA 59.500 59.500 60.385 -0.885 RESID 81 (T): CB 71.030 71.030 70.627 0.403 RESID 82 (G): N 128.890 128.890 108.820 20.070 RESID 82 (G): C 176.630 176.630 174.616 2.014 RESID 82 (G): CA 46.420 46.420 45.151 1.269 RESID 83 (S): N 113.780 113.780 115.246 -1.466 RESID 83 (S): C 173.410 173.410 174.921 -1.511 RESID 83 (S): CA 57.840 57.840 58.203 -0.363 RESID 83 (S): CB 63.480 63.480 64.172 -0.692 RESID 84 (L): N 123.770 123.770 124.253 -0.483 RESID 84 (L): C 175.350 175.350 176.475 -1.125 RESID 84 (L): CA 56.130 56.130 55.118 1.012 RESID 84 (L): CB 42.690 42.690 42.357 0.333 RESID 85 (E): N 124.380 124.380 124.720 -0.340 RESID 85 (E): C 174.280 174.280 174.895 -0.615 RESID 85 (E): CA 54.870 54.870 55.323 -0.453 RESID 85 (E): CB 33.420 33.420 32.013 1.407 RESID 86 (L): N 121.400 121.400 124.535 -3.135 RESID 86 (L): C 177.240 177.240 176.866 0.374 RESID 86 (L): CA 54.490 54.490 53.732 0.758 RESID 86 (L): CB 46.120 46.120 44.550 1.570 RESID 87 (Q): N 121.690 121.690 119.354 2.336 RESID 87 (Q): C 173.460 173.460 174.065 -0.605 RESID 87 (Q): CA 56.080 56.080 54.675 1.405 RESID 87 (Q): CB 31.770 31.770 33.209 -1.439 RESID 88 (S): N 120.000 120.000 117.916 2.084 RESID 88 (S): C 174.930 174.930 173.733 1.197 RESID 88 (S): CA 57.540 57.540 57.859 -0.319 RESID 88 (S): CB 63.750 63.750 63.210 0.540 RESID 89 (Q): N 129.170 129.170 127.656 1.514 RESID 89 (Q): CA 53.620 53.620 52.586 1.034 RESID 89 (Q): CB 29.500 29.500 29.889 -0.389 RESID 93 (L): C 173.810 173.810 174.376 -0.566 RESID 93 (L): CA 53.890 53.890 53.879 0.011 RESID 93 (L): CB 45.790 45.790 45.586 0.204 RESID 94 (L): N 125.950 125.950 127.716 -1.766 RESID 94 (L): C 175.680 175.680 174.274 1.406 RESID 94 (L): CA 54.970 54.970 53.797 1.173 RESID 94 (L): CB 44.280 44.280 46.247 -1.967 RESID 95 (Y): N 118.250 118.250 120.854 -2.604 RESID 95 (Y): C 171.830 171.830 173.308 -1.478 RESID 95 (Y): CA 57.120 57.120 55.334 1.786 RESID 95 (Y): CB 41.610 41.610 41.029 0.581 RESID 96 (R): N 114.570 114.570 119.251 -4.681 RESID 96 (R): CA 53.200 53.200 54.867 -1.667 RESID 96 (R): CB 32.980 32.980 32.848 0.132 RESID 99 (R): C 175.470 175.470 175.081 0.389 RESID 99 (R): CB 29.380 29.380 28.057 1.323 RESID 100 (S): N 110.460 110.460 109.478 0.982 RESID 100 (S): C 173.620 173.620 174.042 -0.422 RESID 100 (S): CA 59.570 59.570 59.510 0.060 RESID 100 (S): CB 62.640 62.640 62.346 0.294 RESID 101 (R): N 119.500 119.500 119.189 0.311 RESID 101 (R): C 174.900 174.900 174.771 0.129 RESID 101 (R): CA 55.510 55.510 55.262 0.248 RESID 101 (R): CB 30.470 30.470 32.584 -2.114 RESID 102 (I): N 124.730 124.730 121.741 2.989 RESID 102 (I): C 175.360 175.360 174.747 0.613 RESID 102 (I): CA 61.670 61.670 60.557 1.113 RESID 102 (I): CB 38.730 38.730 39.262 -0.532 RESID 103 (R): N 130.770 130.770 125.152 5.618 RESID 103 (R): C 173.480 173.480 174.381 -0.901 RESID 103 (R): CA 54.830 54.830 54.088 0.742 RESID 103 (R): CB 36.290 36.290 34.672 1.618 RESID 104 (G): N 128.260 128.260 107.546 20.714 RESID 104 (G): C 170.890 170.890 171.468 -0.578 RESID 104 (G): CA 46.440 46.440 43.926 2.514 RESID 105 (F): N 118.120 118.120 117.189 0.931 RESID 105 (F): C 173.920 173.920 173.735 0.185 RESID 105 (F): CA 54.660 54.660 55.314 -0.654 RESID 105 (F): CB 43.220 43.220 43.199 0.021 RESID 106 (W): N 124.290 124.290 123.671 0.619 RESID 106 (W): CA 56.410 56.410 56.796 -0.386 RESID 106 (W): CB 31.880 31.880 32.299 -0.419 RESID 110 (S): C 175.240 175.240 175.753 -0.513 RESID 110 (S): CA 62.920 62.920 61.774 1.146 RESID 110 (S): CB 64.980 64.980 63.345 1.635 RESID 111 (E): N 122.310 122.310 119.913 2.397 RESID 111 (E): C 179.150 179.150 178.629 0.521 RESID 111 (E): CA 59.540 59.540 59.179 0.361 RESID 111 (E): CB 28.570 28.570 29.384 -0.814 RESID 112 (E): N 118.920 118.920 120.198 -1.278 RESID 112 (E): C 176.360 176.360 178.117 -1.757 RESID 112 (E): CA 58.080 58.080 59.483 -1.403 RESID 112 (E): CB 30.240 30.240 29.467 0.773 RESID 113 (C): N 117.090 117.090 117.280 -0.190 RESID 113 (C): C 176.110 176.110 176.246 -0.136 RESID 113 (C): CA 61.500 61.500 62.286 -0.786 RESID 113 (C): CB 26.800 26.800 26.531 0.269 RESID 114 (D): N 118.820 118.820 120.158 -1.338 RESID 114 (D): C 178.460 178.460 178.497 -0.037 RESID 114 (D): CA 57.340 57.340 57.556 -0.216 RESID 114 (D): CB 41.070 41.070 40.245 0.825 RESID 115 (R): N 120.870 120.870 119.644 1.226 RESID 115 (R): C 179.440 179.440 178.762 0.678 RESID 115 (R): CA 59.650 59.650 58.969 0.681 RESID 115 (R): CB 30.700 30.700 29.728 0.972 RESID 116 (I): N 119.500 119.500 120.661 -1.161 RESID 116 (I): C 177.680 177.680 178.004 -0.324 RESID 116 (I): CA 61.940 61.940 63.237 -1.297 RESID 116 (I): CB 34.720 34.720 36.590 -1.869 RESID 117 (S): N 115.890 115.890 116.152 -0.262 RESID 117 (S): C 176.720 176.720 177.077 -0.357 RESID 117 (S): CA 62.630 62.630 62.416 0.214 RESID 117 (S): CB 62.660 62.660 62.908 -0.248 RESID 118 (G): N 130.780 130.780 110.008 20.772 RESID 118 (G): C 176.570 176.570 175.712 0.858 RESID 118 (G): CA 47.090 47.090 47.068 0.022 RESID 119 (L): N 124.450 124.450 122.758 1.692 RESID 119 (L): C 179.470 179.470 178.930 0.540 RESID 119 (L): CA 57.810 57.810 57.857 -0.047 RESID 119 (L): CB 42.310 42.310 41.866 0.444 RESID 120 (V): N 119.140 119.140 119.265 -0.125 RESID 120 (V): C 177.380 177.380 177.984 -0.604 RESID 120 (V): CA 67.430 67.430 66.814 0.616 RESID 120 (V): CB 30.870 30.870 31.429 -0.559 RESID 121 (N): N 116.650 116.650 118.567 -1.917 RESID 121 (N): C 178.330 178.330 177.785 0.545 RESID 121 (N): CA 56.670 56.670 56.919 -0.249 RESID 121 (N): CB 38.560 38.560 37.728 0.832 RESID 122 (G): N 129.450 129.450 108.491 20.959 RESID 122 (G): C 176.190 176.190 176.033 0.157 RESID 122 (G): CA 46.780 46.780 46.942 -0.162 RESID 123 (L): N 121.510 121.510 121.970 -0.460 RESID 123 (L): C 179.060 179.060 178.322 0.738 RESID 123 (L): CA 56.390 56.390 57.254 -0.864 RESID 123 (L): CB 41.590 41.590 41.807 -0.217 RESID 124 (L): N 119.080 119.080 116.227 2.853 RESID 124 (L): C 177.880 177.880 178.796 -0.916 RESID 124 (L): CA 56.280 56.280 57.087 -0.807 RESID 124 (L): CB 42.300 42.300 42.049 0.251 RESID 125 (K): N 118.600 118.600 116.327 2.273 RESID 125 (K): C 176.540 176.540 177.314 -0.774 RESID 125 (K): CA 56.470 56.470 57.495 -1.026 RESID 125 (K): CB 32.730 32.730 32.790 -0.060 RESID 126 (S): N 116.570 116.570 116.935 -0.365 RESID 126 (S): C 173.590 173.590 173.101 0.489 RESID 126 (S): CA 58.550 58.550 58.047 0.503 RESID 126 (S): CB 63.880 63.880 64.658 -0.778 N HA C CA CB H RESID 3 (D): -2.175 ----- 0.612 1.189 0.258 ----- RESID 4 (E): 3.808 ----- -0.225 -0.859 0.071 ----- RESID 5 (S): 0.032 ----- ----- -0.984 0.458 ----- RESID 6 (I): 2.809 ----- 0.387 -0.763 1.243 ----- RESID 7 (T): 0.607 ----- -0.928 -0.479 0.251 ----- RESID 8 (R): -0.845 ----- 0.640 -0.559 -0.037 ----- RESID 9 (M): 1.099 ----- 0.777 -1.111 -0.493 ----- RESID 10 (N): 1.564 ----- -0.964 -0.841 -0.174 ----- RESID 11 (L): 0.775 ----- -0.160 -0.353 -0.593 ----- RESID 12 (A): -1.192 ----- 0.465 -0.205 -0.371 ----- RESID 13 (A): -1.104 ----- -0.234 0.198 -0.702 ----- RESID 14 (I): -1.682 ----- 0.530 -0.720 -0.087 ----- RESID 15 (K): 1.391 ----- -0.999 -0.733 1.072 ----- RESID 16 (K): -3.161 ----- -0.397 -0.165 0.028 ----- RESID 17 (I): -0.418 ----- -0.673 -1.517 -0.318 ----- RESID 18 (D): -1.224 ----- ----- -0.584 -0.321 ----- RESID 19 (P): ----- ----- ----- -0.532 0.248 ----- RESID 20 (Y): 2.022 ----- 0.823 2.751 0.222 ----- RESID 21 (A): -0.643 ----- -0.563 2.979 1.853 ----- RESID 22 (K): -3.609 ----- -1.155 0.060 1.514 ----- RESID 23 (E): -4.830 ----- -0.171 0.300 0.093 ----- RESID 24 (I): 1.143 ----- -0.913 0.938 -0.721 ----- RESID 25 (V): 1.380 ----- -0.462 -0.456 0.377 ----- RESID 26 (D): 0.271 ----- 0.299 -0.462 0.459 ----- RESID 27 (S): -2.007 ----- -0.459 0.571 1.533 ----- RESID 28 (S): -6.022 ----- 0.522 2.113 1.056 ----- RESID 29 (S): -2.861 ----- ----- 0.472 0.201 ----- RESID 30 (H): ----- ----- ----- 0.736 ----- ----- RESID 31 (V): 1.373 ----- 0.082 -0.675 0.081 ----- RESID 32 (A): -1.085 ----- 0.033 0.897 -0.010 ----- RESID 33 (F): 1.056 ----- 0.523 -0.888 -0.949 ----- RESID 34 (Y): 3.806 ----- -2.129 0.252 0.993 ----- RESID 35 (T): -9.556 ----- -0.541 -2.019 -0.787 ----- RESID 36 (F): 0.184 ----- -0.144 1.657 -2.526 ----- RESID 37 (N): 2.854 ----- 0.864 -0.271 -1.982 ----- RESID 38 (S): 0.738 ----- ----- ----- -0.421 ----- RESID 39 (S): ----- ----- -0.438 0.134 -0.681 ----- RESID 40 (Q): -1.183 ----- -0.881 -0.809 0.178 ----- RESID 41 (N): 2.054 ----- -0.262 -0.019 -0.136 ----- RESID 42 (E): -4.062 ----- 0.241 -0.872 1.002 ----- RESID 43 (W): 2.243 ----- -1.074 0.496 0.696 ----- RESID 44 (E): -2.501 ----- -0.732 -0.170 -0.838 ----- RESID 45 (K): -2.197 ----- 0.295 0.704 0.620 ----- RESID 46 (T): -1.383 ----- -0.408 1.055 2.144 ----- RESID 47 (D): -0.162 ----- -1.164 0.024 -0.035 ----- RESID 48 (V): -2.337 ----- 0.984 0.743 0.187 ----- RESID 49 (E): -1.409 ----- -0.996 0.194 0.272 ----- RESID 50 (G): -1.371 ----- -0.446 0.798 ----- ----- RESID 51 (A): 3.003 ----- -1.494 1.435 -0.438 ----- RESID 52 (F): -2.133 ----- 0.361 -0.085 2.595 ----- RESID 53 (F): -3.032 ----- 0.707 1.212 0.095 ----- RESID 54 (I): -1.467 ----- 0.580 -1.243 -0.470 ----- RESID 55 (Y): -0.865 ----- -4.190 0.753 2.104 ----- RESID 56 (H): -0.876 ----- 1.304 -2.002 0.093 ----- RESID 57 (R): 1.691 ----- 0.633 0.321 1.758 ----- RESID 58 (N): -5.527 ----- -0.546 -0.989 1.116 ----- RESID 59 (A): -0.955 ----- -1.805 -0.420 0.835 ----- RESID 60 (E): -2.315 ----- ----- 0.443 -0.526 ----- RESID 61 (P): ----- ----- ----- -0.434 1.231 ----- RESID 62 (F): 1.527 ----- -0.674 -0.867 -0.428 ----- RESID 63 (H): 3.433 ----- 0.612 0.316 0.456 ----- RESID 64 (S): -2.062 ----- -2.749 -2.065 1.059 ----- RESID 65 (I): 1.792 ----- 0.805 -0.248 -0.295 ----- RESID 66 (F): 1.280 ----- 1.627 -0.454 1.464 ----- RESID 67 (I): 0.227 ----- 0.355 0.097 -0.279 ----- RESID 68 (N): -0.394 ----- 0.249 -0.851 -0.536 ----- RESID 69 (N): -1.466 ----- 0.025 0.259 0.619 ----- RESID 70 (R): -4.671 ----- ----- -1.862 0.495 ----- RESID 73 (T): ----- ----- 1.808 -1.456 2.707 ----- RESID 74 (T): 1.859 ----- 0.268 1.008 -2.674 ----- RESID 75 (S): 0.684 ----- -1.332 0.339 1.097 ----- RESID 76 (F): -4.441 ----- -0.854 0.478 0.817 ----- RESID 77 (V): -1.548 ----- 0.627 0.019 0.808 ----- RESID 78 (E): -1.460 ----- ----- -0.686 0.257 ----- RESID 79 (P): ----- ----- ----- 0.330 -0.161 ----- RESID 80 (I): -0.778 ----- -1.732 -0.054 -1.021 ----- RESID 81 (T): -4.406 ----- -1.636 -0.885 0.403 ----- RESID 82 (G): 20.070 ----- 2.014 1.269 ----- ----- RESID 83 (S): -1.466 ----- -1.511 -0.363 -0.692 ----- RESID 84 (L): -0.483 ----- -1.125 1.012 0.333 ----- RESID 85 (E): -0.340 ----- -0.615 -0.453 1.407 ----- RESID 86 (L): -3.135 ----- 0.374 0.758 1.570 ----- RESID 87 (Q): 2.336 ----- -0.605 1.405 -1.439 ----- RESID 88 (S): 2.084 ----- 1.197 -0.319 0.540 ----- RESID 89 (Q): 1.514 ----- ----- 1.034 -0.389 ----- RESID 93 (L): ----- ----- -0.566 0.011 0.204 ----- RESID 94 (L): -1.766 ----- 1.406 1.173 -1.967 ----- RESID 95 (Y): -2.604 ----- -1.478 1.786 0.581 ----- RESID 96 (R): -4.681 ----- ----- -1.667 0.132 ----- RESID 99 (R): ----- ----- 0.389 ----- 1.323 ----- RESID 100 (S): 0.982 ----- -0.422 0.060 0.294 ----- RESID 101 (R): 0.311 ----- 0.129 0.248 -2.114 ----- RESID 102 (I): 2.989 ----- 0.613 1.113 -0.532 ----- RESID 103 (R): 5.618 ----- -0.901 0.742 1.618 ----- RESID 104 (G): 20.714 ----- -0.578 2.514 ----- ----- RESID 105 (F): 0.931 ----- 0.185 -0.654 0.021 ----- RESID 106 (W): 0.619 ----- ----- -0.386 -0.419 ----- RESID 110 (S): ----- ----- -0.513 1.146 1.635 ----- RESID 111 (E): 2.397 ----- 0.521 0.361 -0.814 ----- RESID 112 (E): -1.278 ----- -1.757 -1.403 0.773 ----- RESID 113 (C): -0.190 ----- -0.136 -0.786 0.269 ----- RESID 114 (D): -1.338 ----- -0.037 -0.216 0.825 ----- RESID 115 (R): 1.226 ----- 0.678 0.681 0.972 ----- RESID 116 (I): -1.161 ----- -0.324 -1.297 -1.869 ----- RESID 117 (S): -0.262 ----- -0.357 0.214 -0.248 ----- RESID 118 (G): 20.772 ----- 0.858 0.022 ----- ----- RESID 119 (L): 1.692 ----- 0.540 -0.047 0.444 ----- RESID 120 (V): -0.125 ----- -0.604 0.616 -0.559 ----- RESID 121 (N): -1.917 ----- 0.545 -0.249 0.832 ----- RESID 122 (G): 20.959 ----- 0.157 -0.162 ----- ----- RESID 123 (L): -0.460 ----- 0.738 -0.864 -0.217 ----- RESID 124 (L): 2.853 ----- -0.916 -0.807 0.251 ----- RESID 125 (K): 2.273 ----- -0.774 -1.026 -0.060 ----- RESID 126 (S): -0.365 ----- 0.489 0.503 -0.778 ----- DATA CS_STAT_INFO N RMS: 4.673 ppm Count: 106 Average Difference: -0.335 +/- 4.683 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 101 Average Difference: 0.174 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 113 Average Difference: -0.011 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 109 Average Difference: -0.181 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 123.633 0.327 RESID 2 (A): C 177.620 177.620 176.351 1.269 RESID 2 (A): CA 52.910 52.910 52.096 0.814 RESID 2 (A): CB 19.050 19.050 19.485 -0.435 RESID 3 (D): N 119.570 119.570 120.511 -0.941 RESID 3 (D): C 177.150 177.150 176.104 1.046 RESID 3 (D): CA 54.800 54.800 52.958 1.842 RESID 3 (D): CB 41.610 41.610 43.001 -1.391 RESID 4 (E): N 123.110 123.110 122.333 0.777 RESID 4 (E): C 177.710 177.710 177.885 -0.175 RESID 4 (E): CA 58.390 58.390 59.430 -1.040 RESID 4 (E): CB 29.800 29.800 29.936 -0.136 RESID 5 (S): N 116.020 116.020 114.633 1.387 RESID 5 (S): CA 60.870 60.870 61.203 -0.333 RESID 5 (S): CB 62.940 62.940 62.933 0.007 RESID 6 (I): N 123.790 123.790 122.080 1.710 RESID 6 (I): C 178.180 178.180 177.930 0.250 RESID 6 (I): CA 63.670 63.670 63.150 0.520 RESID 6 (I): CB 37.660 37.660 36.490 1.169 RESID 7 (T): N 117.450 117.450 116.222 1.228 RESID 7 (T): C 176.030 176.030 176.404 -0.374 RESID 7 (T): CA 66.370 66.370 66.963 -0.593 RESID 7 (T): CB 68.640 68.640 68.346 0.294 RESID 8 (R): N 120.770 120.770 121.793 -1.023 RESID 8 (R): C 179.040 179.040 178.496 0.544 RESID 8 (R): CA 59.390 59.390 58.905 0.485 RESID 8 (R): CB 29.990 29.990 29.398 0.592 RESID 9 (M): N 119.840 119.840 120.169 -0.329 RESID 9 (M): C 178.760 178.760 177.908 0.852 RESID 9 (M): CA 58.240 58.240 59.218 -0.978 RESID 9 (M): CB 31.970 31.970 32.517 -0.547 RESID 10 (N): N 120.190 120.190 118.450 1.740 RESID 10 (N): C 176.660 176.660 177.717 -1.057 RESID 10 (N): CA 55.640 55.640 56.457 -0.817 RESID 10 (N): CB 38.310 38.310 38.738 -0.428 RESID 11 (L): N 121.490 121.490 120.954 0.536 RESID 11 (L): C 177.690 177.690 177.846 -0.156 RESID 11 (L): CA 57.390 57.390 57.787 -0.397 RESID 11 (L): CB 40.980 40.980 41.554 -0.575 RESID 12 (A): N 120.380 120.380 121.631 -1.251 RESID 12 (A): C 179.910 179.910 179.466 0.444 RESID 12 (A): CA 54.890 54.890 55.105 -0.215 RESID 12 (A): CB 17.560 17.560 17.926 -0.366 RESID 13 (A): N 119.960 119.960 121.061 -1.101 RESID 13 (A): C 179.740 179.740 179.994 -0.254 RESID 13 (A): CA 54.830 54.830 54.631 0.199 RESID 13 (A): CB 17.520 17.520 18.248 -0.728 RESID 14 (I): N 118.040 118.040 119.886 -1.846 RESID 14 (I): C 178.220 178.220 177.749 0.471 RESID 14 (I): CA 64.360 64.360 65.129 -0.769 RESID 14 (I): CB 37.140 37.140 37.317 -0.177 RESID 15 (K): N 118.740 118.740 117.375 1.365 RESID 15 (K): C 177.440 177.440 178.221 -0.781 RESID 15 (K): CA 57.820 57.820 58.486 -0.666 RESID 15 (K): CB 32.890 32.890 31.855 1.035 RESID 16 (K): N 115.750 115.750 118.841 -3.091 RESID 16 (K): C 177.060 177.060 177.384 -0.324 RESID 16 (K): CA 58.560 58.560 58.734 -0.174 RESID 16 (K): CB 32.590 32.590 32.624 -0.034 RESID 17 (I): N 115.830 115.830 115.611 0.219 RESID 17 (I): C 175.500 175.500 175.942 -0.442 RESID 17 (I): CA 60.440 60.440 61.335 -0.895 RESID 17 (I): CB 38.960 38.960 39.406 -0.446 RESID 18 (D): N 119.320 119.320 120.707 -1.387 RESID 18 (D): CA 49.740 49.740 50.333 -0.593 RESID 18 (D): CB 40.710 40.710 40.950 -0.240 RESID 19 (P): CA 63.600 63.600 64.114 -0.514 RESID 19 (P): CB 32.010 32.010 31.703 0.307 RESID 20 (Y): N 115.540 115.540 113.476 2.064 RESID 20 (Y): C 175.350 175.350 174.636 0.714 RESID 20 (Y): CA 57.810 57.810 55.180 2.630 RESID 20 (Y): CB 37.140 37.140 36.959 0.181 RESID 21 (A): N 122.720 122.720 122.854 -0.134 RESID 21 (A): C 175.410 175.410 176.063 -0.653 RESID 21 (A): CA 54.330 54.330 51.561 2.769 RESID 21 (A): CB 20.690 20.690 18.697 1.993 RESID 22 (K): N 121.370 121.370 125.120 -3.750 RESID 22 (K): C 175.400 175.400 176.428 -1.028 RESID 22 (K): CA 56.820 56.820 56.935 -0.115 RESID 22 (K): CB 35.860 35.860 33.871 1.989 RESID 23 (E): N 113.820 113.820 116.941 -3.121 RESID 23 (E): C 174.470 174.470 174.646 -0.176 RESID 23 (E): CA 55.330 55.330 54.935 0.395 RESID 23 (E): CB 33.040 33.040 32.995 0.045 RESID 24 (I): N 125.650 125.650 122.145 3.505 RESID 24 (I): C 175.360 175.360 176.371 -1.011 RESID 24 (I): CA 62.770 62.770 61.606 1.164 RESID 24 (I): CB 38.610 38.610 39.291 -0.681 RESID 25 (V): N 127.290 127.290 126.910 0.380 RESID 25 (V): C 175.240 175.240 175.948 -0.708 RESID 25 (V): CA 63.620 63.620 63.803 -0.184 RESID 25 (V): CB 33.340 33.340 32.638 0.702 RESID 26 (D): N 117.410 117.410 117.197 0.213 RESID 26 (D): C 174.000 174.000 173.990 0.010 RESID 26 (D): CA 53.030 53.030 53.481 -0.451 RESID 26 (D): CB 44.710 44.710 44.351 0.359 RESID 27 (S): N 115.600 115.600 117.387 -1.787 RESID 27 (S): C 172.420 172.420 172.976 -0.556 RESID 27 (S): CA 57.200 57.200 56.909 0.291 RESID 27 (S): CB 67.230 67.230 65.949 1.281 RESID 28 (S): N 113.820 113.820 119.841 -6.021 RESID 28 (S): C 176.140 176.140 175.062 1.078 RESID 28 (S): CA 57.840 57.840 56.164 1.675 RESID 28 (S): CB 65.830 65.830 65.070 0.760 RESID 29 (S): N 121.670 121.670 123.358 -1.688 RESID 29 (S): CA 61.900 61.900 61.209 0.691 RESID 29 (S): CB 63.720 63.720 63.456 0.264 RESID 30 (H): CA 56.630 56.630 55.830 0.801 RESID 31 (V): N 127.450 127.450 125.799 1.651 RESID 31 (V): C 173.480 173.480 173.378 0.102 RESID 31 (V): CA 60.330 60.330 60.880 -0.550 RESID 31 (V): CB 36.540 36.540 36.386 0.154 RESID 32 (A): N 125.580 125.580 127.343 -1.763 RESID 32 (A): C 175.260 175.260 175.147 0.113 RESID 32 (A): CA 50.810 50.810 50.027 0.783 RESID 32 (A): CB 23.020 23.020 23.264 -0.244 RESID 33 (F): N 123.530 123.530 122.789 0.741 RESID 33 (F): C 174.210 174.210 173.503 0.707 RESID 33 (F): CA 56.050 56.050 57.048 -0.998 RESID 33 (F): CB 41.020 41.020 41.992 -0.972 RESID 34 (Y): N 130.040 130.040 126.035 4.005 RESID 34 (Y): C 173.300 173.300 174.981 -1.681 RESID 34 (Y): CA 57.500 57.500 56.966 0.534 RESID 34 (Y): CB 44.150 44.150 42.769 1.381 RESID 35 (T): N 109.080 109.080 118.251 -9.171 RESID 35 (T): C 172.150 172.150 172.827 -0.677 RESID 35 (T): CA 59.670 59.670 61.552 -1.882 RESID 35 (T): CB 70.820 70.820 71.312 -0.492 RESID 36 (F): N 126.090 126.090 125.798 0.292 RESID 36 (F): C 173.570 173.570 173.590 -0.020 RESID 36 (F): CA 57.910 57.910 56.272 1.638 RESID 36 (F): CB 38.770 38.770 41.484 -2.714 RESID 37 (N): N 128.500 128.500 125.497 3.003 RESID 37 (N): C 175.280 175.280 174.843 0.437 RESID 37 (N): CA 51.530 51.530 51.433 0.097 RESID 37 (N): CB 37.730 37.730 39.296 -1.566 RESID 38 (S): N 121.880 121.880 121.371 0.509 RESID 38 (S): CB 63.050 63.050 63.543 -0.493 RESID 39 (S): C 175.410 175.410 175.944 -0.534 RESID 39 (S): CA 61.020 61.020 60.996 0.024 RESID 39 (S): CB 62.700 62.700 63.263 -0.563 RESID 40 (Q): N 117.370 117.370 118.294 -0.924 RESID 40 (Q): C 174.910 174.910 175.557 -0.647 RESID 40 (Q): CA 54.800 54.800 55.293 -0.493 RESID 40 (Q): CB 29.810 29.810 29.276 0.534 RESID 41 (N): N 118.400 118.400 116.638 1.762 RESID 41 (N): C 173.240 173.240 173.594 -0.354 RESID 41 (N): CA 54.200 54.200 54.241 -0.041 RESID 41 (N): CB 37.640 37.640 37.907 -0.267 RESID 42 (E): N 112.910 112.910 116.867 -3.957 RESID 42 (E): C 174.620 174.620 174.352 0.268 RESID 42 (E): CA 54.110 54.110 54.991 -0.881 RESID 42 (E): CB 34.450 34.450 33.464 0.986 RESID 43 (W): N 123.140 123.140 120.785 2.355 RESID 43 (W): C 175.850 175.850 176.941 -1.091 RESID 43 (W): CA 57.640 57.640 57.128 0.512 RESID 43 (W): CB 31.610 31.610 30.905 0.705 RESID 44 (E): N 120.660 120.660 122.683 -2.023 RESID 44 (E): C 175.030 175.030 175.480 -0.450 RESID 44 (E): CA 55.120 55.120 55.062 0.058 RESID 44 (E): CB 32.110 32.110 33.066 -0.956 RESID 45 (K): N 123.100 123.100 126.881 -3.781 RESID 45 (K): C 176.810 176.810 176.588 0.222 RESID 45 (K): CA 56.960 56.960 56.738 0.222 RESID 45 (K): CB 33.340 33.340 32.864 0.476 RESID 46 (T): N 114.570 114.570 118.533 -3.963 RESID 46 (T): C 174.130 174.130 174.621 -0.491 RESID 46 (T): CA 61.720 61.720 60.893 0.827 RESID 46 (T): CB 71.720 71.720 69.704 2.016 RESID 47 (D): N 118.590 118.590 120.091 -1.501 RESID 47 (D): C 174.390 174.390 175.193 -0.803 RESID 47 (D): CA 53.910 53.910 54.529 -0.619 RESID 47 (D): CB 39.870 39.870 40.269 -0.399 RESID 48 (V): N 118.730 118.730 121.024 -2.294 RESID 48 (V): C 174.840 174.840 173.946 0.894 RESID 48 (V): CA 62.360 62.360 61.545 0.815 RESID 48 (V): CB 32.390 32.390 31.965 0.425 RESID 49 (E): N 127.180 127.180 128.908 -1.728 RESID 49 (E): C 174.140 174.140 174.938 -0.798 RESID 49 (E): CA 55.230 55.230 55.123 0.107 RESID 49 (E): CB 32.870 32.870 32.285 0.585 RESID 50 (G): N 110.640 110.640 112.064 -1.424 RESID 50 (G): C 171.360 171.360 171.911 -0.551 RESID 50 (G): CA 45.720 45.720 45.018 0.702 RESID 51 (A): N 124.800 124.800 121.703 3.097 RESID 51 (A): C 174.220 174.220 175.696 -1.476 RESID 51 (A): CA 52.670 52.670 51.234 1.435 RESID 51 (A): CB 20.270 20.270 20.463 -0.193 RESID 52 (F): N 123.680 123.680 125.679 -1.999 RESID 52 (F): C 173.650 173.650 173.331 0.319 RESID 52 (F): CA 55.920 55.920 56.169 -0.249 RESID 52 (F): CB 43.700 43.700 41.372 2.328 RESID 53 (F): N 123.690 123.690 126.387 -2.697 RESID 53 (F): C 174.760 174.760 174.069 0.691 RESID 53 (F): CA 56.520 56.520 55.474 1.046 RESID 53 (F): CB 43.420 43.420 43.514 -0.094 RESID 54 (I): N 119.970 119.970 121.368 -1.398 RESID 54 (I): C 175.240 175.240 174.714 0.526 RESID 54 (I): CA 59.490 59.490 60.794 -1.304 RESID 54 (I): CB 38.890 38.890 39.402 -0.512 RESID 55 (Y): N 125.670 125.670 126.624 -0.954 RESID 55 (Y): C 170.980 170.980 174.969 -3.989 RESID 55 (Y): CA 55.320 55.320 54.558 0.762 RESID 55 (Y): CB 41.980 41.980 39.863 2.117 RESID 56 (H): N 121.710 121.710 122.636 -0.926 RESID 56 (H): C 175.000 175.000 173.446 1.554 RESID 56 (H): CA 52.730 52.730 54.542 -1.812 RESID 56 (H): CB 33.300 33.300 33.495 -0.195 RESID 57 (R): N 126.870 126.870 124.956 1.914 RESID 57 (R): C 174.770 174.770 174.164 0.606 RESID 57 (R): CA 55.030 55.030 54.962 0.067 RESID 57 (R): CB 35.090 35.090 33.500 1.590 RESID 58 (N): N 115.660 115.660 121.062 -5.402 RESID 58 (N): C 173.540 173.540 174.030 -0.490 RESID 58 (N): CA 52.770 52.770 53.790 -1.020 RESID 58 (N): CB 39.180 39.180 38.115 1.065 RESID 59 (A): N 120.190 120.190 121.304 -1.114 RESID 59 (A): C 173.000 173.000 174.922 -1.922 RESID 59 (A): CA 50.340 50.340 50.885 -0.544 RESID 59 (A): CB 21.880 21.880 21.279 0.601 RESID 60 (E): N 117.270 117.270 119.732 -2.462 RESID 60 (E): CA 54.510 54.510 54.072 0.438 RESID 60 (E): CB 29.670 29.670 30.213 -0.543 RESID 61 (P): CA 62.060 62.060 62.580 -0.520 RESID 61 (P): CB 33.630 33.630 32.345 1.285 RESID 62 (F): N 120.680 120.680 119.118 1.562 RESID 62 (F): C 174.840 174.840 175.552 -0.712 RESID 62 (F): CA 60.780 60.780 61.679 -0.899 RESID 62 (F): CB 39.220 39.220 39.779 -0.559 RESID 63 (H): N 115.820 115.820 112.738 3.082 RESID 63 (H): C 174.540 174.540 173.935 0.605 RESID 63 (H): CA 55.990 55.990 55.554 0.436 RESID 63 (H): CB 34.330 34.330 33.753 0.577 RESID 64 (S): N 114.040 114.040 116.433 -2.393 RESID 64 (S): C 169.620 169.620 172.152 -2.532 RESID 64 (S): CA 55.980 55.980 57.763 -1.783 RESID 64 (S): CB 66.770 66.770 65.657 1.113 RESID 65 (I): N 125.090 125.090 122.791 2.299 RESID 65 (I): C 174.630 174.630 173.818 0.812 RESID 65 (I): CA 60.220 60.220 60.479 -0.259 RESID 65 (I): CB 40.590 40.590 40.586 0.004 RESID 66 (F): N 127.730 127.730 126.722 1.008 RESID 66 (F): C 174.680 174.680 172.961 1.719 RESID 66 (F): CA 55.300 55.300 55.651 -0.351 RESID 66 (F): CB 45.030 45.030 43.256 1.774 RESID 67 (I): N 124.780 124.780 124.283 0.497 RESID 67 (I): C 174.180 174.180 173.609 0.571 RESID 67 (I): CA 59.670 59.670 59.505 0.164 RESID 67 (I): CB 40.720 40.720 41.423 -0.703 RESID 68 (N): N 124.620 124.620 124.522 0.098 RESID 68 (N): C 174.260 174.260 173.987 0.273 RESID 68 (N): CA 51.070 51.070 51.808 -0.738 RESID 68 (N): CB 39.000 39.000 39.526 -0.526 RESID 69 (N): N 124.120 124.120 125.479 -1.359 RESID 69 (N): C 175.740 175.740 175.714 0.026 RESID 69 (N): CA 53.200 53.200 52.944 0.256 RESID 69 (N): CB 39.520 39.520 38.944 0.576 RESID 70 (R): N 123.310 123.310 128.021 -4.711 RESID 70 (R): CA 56.960 56.960 58.774 -1.814 RESID 70 (R): CB 31.060 31.060 30.577 0.483 RESID 73 (T): C 175.310 175.310 173.191 2.119 RESID 73 (T): CA 62.320 62.320 63.966 -1.646 RESID 73 (T): CB 69.070 69.070 66.733 2.337 RESID 74 (T): N 119.010 119.010 116.377 2.633 RESID 74 (T): C 173.810 173.810 173.029 0.781 RESID 74 (T): CA 62.700 62.700 61.220 1.480 RESID 74 (T): CB 69.750 69.750 72.087 -2.337 RESID 75 (S): N 120.750 120.750 118.057 2.693 RESID 75 (S): C 172.250 172.250 173.283 -1.033 RESID 75 (S): CA 58.300 58.300 57.498 0.802 RESID 75 (S): CB 65.290 65.290 64.963 0.327 RESID 76 (F): N 122.090 122.090 124.819 -2.729 RESID 76 (F): C 172.040 172.040 172.726 -0.686 RESID 76 (F): CA 57.780 57.780 57.711 0.069 RESID 76 (F): CB 43.300 43.300 42.300 1.000 RESID 77 (V): N 124.490 124.490 126.405 -1.915 RESID 77 (V): C 174.390 174.390 173.437 0.953 RESID 77 (V): CA 59.740 59.740 59.560 0.180 RESID 77 (V): CB 35.610 35.610 34.740 0.870 RESID 78 (E): N 125.760 125.760 126.810 -1.050 RESID 78 (E): CA 52.120 52.120 52.564 -0.444 RESID 78 (E): CB 33.790 33.790 33.484 0.306 RESID 79 (P): CA 62.770 62.770 62.504 0.266 RESID 79 (P): CB 32.560 32.560 32.663 -0.103 RESID 80 (I): N 123.190 123.190 122.498 0.692 RESID 80 (I): C 174.250 174.250 176.075 -1.825 RESID 80 (I): CA 61.420 61.420 61.805 -0.385 RESID 80 (I): CB 36.640 36.640 38.476 -1.836 RESID 81 (T): N 115.840 115.840 116.835 -0.995 RESID 81 (T): C 174.140 174.140 175.206 -1.066 RESID 81 (T): CA 59.500 59.500 60.243 -0.744 RESID 81 (T): CB 71.030 71.030 71.599 -0.569 RESID 82 (G): N 128.890 128.890 109.438 19.452 RESID 82 (G): C 176.630 176.630 174.309 2.321 RESID 82 (G): CA 46.420 46.420 45.222 1.198 RESID 83 (S): N 113.780 113.780 116.458 -2.678 RESID 83 (S): C 173.410 173.410 174.626 -1.216 RESID 83 (S): CA 57.840 57.840 58.127 -0.287 RESID 83 (S): CB 63.480 63.480 64.231 -0.751 RESID 84 (L): N 123.770 123.770 123.882 -0.112 RESID 84 (L): C 175.350 175.350 176.213 -0.863 RESID 84 (L): CA 56.130 56.130 55.182 0.948 RESID 84 (L): CB 42.690 42.690 42.536 0.154 RESID 85 (E): N 124.380 124.380 123.358 1.022 RESID 85 (E): C 174.280 174.280 174.851 -0.571 RESID 85 (E): CA 54.870 54.870 55.326 -0.456 RESID 85 (E): CB 33.420 33.420 32.167 1.253 RESID 86 (L): N 121.400 121.400 124.591 -3.191 RESID 86 (L): C 177.240 177.240 176.835 0.405 RESID 86 (L): CA 54.490 54.490 53.779 0.711 RESID 86 (L): CB 46.120 46.120 44.595 1.525 RESID 87 (Q): N 121.690 121.690 119.467 2.223 RESID 87 (Q): C 173.460 173.460 173.984 -0.524 RESID 87 (Q): CA 56.080 56.080 54.687 1.393 RESID 87 (Q): CB 31.770 31.770 33.076 -1.306 RESID 88 (S): N 120.000 120.000 117.419 2.581 RESID 88 (S): C 174.930 174.930 173.704 1.226 RESID 88 (S): CA 57.540 57.540 57.421 0.119 RESID 88 (S): CB 63.750 63.750 62.984 0.766 RESID 89 (Q): N 129.170 129.170 127.061 2.109 RESID 89 (Q): CA 53.620 53.620 52.478 1.142 RESID 89 (Q): CB 29.500 29.500 29.671 -0.171 RESID 93 (L): C 173.810 173.810 174.550 -0.740 RESID 93 (L): CA 53.890 53.890 53.931 -0.041 RESID 93 (L): CB 45.790 45.790 45.445 0.345 RESID 94 (L): N 125.950 125.950 127.845 -1.895 RESID 94 (L): C 175.680 175.680 174.376 1.304 RESID 94 (L): CA 54.970 54.970 53.950 1.020 RESID 94 (L): CB 44.280 44.280 46.263 -1.982 RESID 95 (Y): N 118.250 118.250 120.883 -2.633 RESID 95 (Y): C 171.830 171.830 173.288 -1.458 RESID 95 (Y): CA 57.120 57.120 55.505 1.615 RESID 95 (Y): CB 41.610 41.610 40.964 0.646 RESID 96 (R): N 114.570 114.570 119.226 -4.656 RESID 96 (R): CA 53.200 53.200 54.853 -1.653 RESID 96 (R): CB 32.980 32.980 33.155 -0.175 RESID 99 (R): C 175.470 175.470 175.542 -0.072 RESID 99 (R): CB 29.380 29.380 29.410 -0.030 RESID 100 (S): N 110.460 110.460 111.807 -1.347 RESID 100 (S): C 173.620 173.620 173.582 0.038 RESID 100 (S): CA 59.570 59.570 59.803 -0.233 RESID 100 (S): CB 62.640 62.640 62.378 0.262 RESID 101 (R): N 119.500 119.500 119.106 0.394 RESID 101 (R): C 174.900 174.900 174.740 0.160 RESID 101 (R): CA 55.510 55.510 55.417 0.093 RESID 101 (R): CB 30.470 30.470 32.095 -1.625 RESID 102 (I): N 124.730 124.730 121.746 2.984 RESID 102 (I): C 175.360 175.360 174.695 0.665 RESID 102 (I): CA 61.670 61.670 60.574 1.097 RESID 102 (I): CB 38.730 38.730 39.318 -0.588 RESID 103 (R): N 130.770 130.770 125.405 5.365 RESID 103 (R): C 173.480 173.480 174.626 -1.146 RESID 103 (R): CA 54.830 54.830 52.951 1.879 RESID 103 (R): CB 36.290 36.290 33.854 2.436 RESID 104 (G): N 128.260 128.260 107.374 20.886 RESID 104 (G): C 170.890 170.890 171.427 -0.537 RESID 104 (G): CA 46.440 46.440 44.144 2.296 RESID 105 (F): N 118.120 118.120 118.196 -0.076 RESID 105 (F): C 173.920 173.920 173.579 0.341 RESID 105 (F): CA 54.660 54.660 56.203 -1.543 RESID 105 (F): CB 43.220 43.220 43.598 -0.378 RESID 106 (W): N 124.290 124.290 124.628 -0.338 RESID 106 (W): CA 56.410 56.410 56.676 -0.266 RESID 106 (W): CB 31.880 31.880 32.317 -0.437 RESID 110 (S): C 175.240 175.240 176.032 -0.792 RESID 110 (S): CA 62.920 62.920 60.993 1.927 RESID 110 (S): CB 64.980 64.980 63.359 1.621 RESID 111 (E): N 122.310 122.310 120.738 1.572 RESID 111 (E): C 179.150 179.150 178.755 0.395 RESID 111 (E): CA 59.540 59.540 59.033 0.507 RESID 111 (E): CB 28.570 28.570 29.288 -0.718 RESID 112 (E): N 118.920 118.920 120.152 -1.232 RESID 112 (E): C 176.360 176.360 178.352 -1.992 RESID 112 (E): CA 58.080 58.080 59.014 -0.934 RESID 112 (E): CB 30.240 30.240 29.426 0.814 RESID 113 (C): N 117.090 117.090 117.146 -0.056 RESID 113 (C): C 176.110 176.110 176.164 -0.054 RESID 113 (C): CA 61.500 61.500 62.792 -1.292 RESID 113 (C): CB 26.800 26.800 26.907 -0.107 RESID 114 (D): N 118.820 118.820 120.401 -1.581 RESID 114 (D): C 178.460 178.460 178.796 -0.336 RESID 114 (D): CA 57.340 57.340 57.294 0.046 RESID 114 (D): CB 41.070 41.070 40.073 0.997 RESID 115 (R): N 120.870 120.870 119.271 1.599 RESID 115 (R): C 179.440 179.440 178.718 0.722 RESID 115 (R): CA 59.650 59.650 59.419 0.231 RESID 115 (R): CB 30.700 30.700 30.062 0.638 RESID 116 (I): N 119.500 119.500 119.468 0.032 RESID 116 (I): C 177.680 177.680 177.978 -0.298 RESID 116 (I): CA 61.940 61.940 63.673 -1.733 RESID 116 (I): CB 34.720 34.720 36.452 -1.732 RESID 117 (S): N 115.890 115.890 115.885 0.005 RESID 117 (S): C 176.720 176.720 176.863 -0.143 RESID 117 (S): CA 62.630 62.630 61.998 0.632 RESID 117 (S): CB 62.660 62.660 62.565 0.095 RESID 118 (G): N 130.780 130.780 110.642 20.138 RESID 118 (G): C 176.570 176.570 175.865 0.705 RESID 118 (G): CA 47.090 47.090 47.071 0.019 RESID 119 (L): N 124.450 124.450 122.538 1.912 RESID 119 (L): C 179.470 179.470 178.956 0.514 RESID 119 (L): CA 57.810 57.810 57.797 0.013 RESID 119 (L): CB 42.310 42.310 41.821 0.489 RESID 120 (V): N 119.140 119.140 119.352 -0.212 RESID 120 (V): C 177.380 177.380 177.957 -0.577 RESID 120 (V): CA 67.430 67.430 66.841 0.590 RESID 120 (V): CB 30.870 30.870 31.265 -0.394 RESID 121 (N): N 116.650 116.650 118.457 -1.807 RESID 121 (N): C 178.330 178.330 178.052 0.278 RESID 121 (N): CA 56.670 56.670 56.133 0.537 RESID 121 (N): CB 38.560 38.560 37.706 0.854 RESID 122 (G): N 129.450 129.450 108.474 20.976 RESID 122 (G): C 176.190 176.190 176.078 0.112 RESID 122 (G): CA 46.780 46.780 46.888 -0.108 RESID 123 (L): N 121.510 121.510 121.624 -0.114 RESID 123 (L): C 179.060 179.060 178.248 0.812 RESID 123 (L): CA 56.390 56.390 57.106 -0.716 RESID 123 (L): CB 41.590 41.590 41.775 -0.185 RESID 124 (L): N 119.080 119.080 116.075 3.005 RESID 124 (L): C 177.880 177.880 178.652 -0.772 RESID 124 (L): CA 56.280 56.280 57.302 -1.022 RESID 124 (L): CB 42.300 42.300 41.985 0.315 RESID 125 (K): N 118.600 118.600 116.430 2.170 RESID 125 (K): C 176.540 176.540 177.517 -0.977 RESID 125 (K): CA 56.470 56.470 57.366 -0.896 RESID 125 (K): CB 32.730 32.730 32.954 -0.224 RESID 126 (S): N 116.570 116.570 116.017 0.553 RESID 126 (S): C 173.590 173.590 173.694 -0.104 RESID 126 (S): CA 58.550 58.550 57.843 0.707 RESID 126 (S): CB 63.880 63.880 64.808 -0.928 N HA C CA CB H RESID 3 (D): -0.941 ----- 1.046 1.842 -1.391 ----- RESID 4 (E): 0.777 ----- -0.175 -1.040 -0.136 ----- RESID 5 (S): 1.387 ----- ----- -0.333 0.007 ----- RESID 6 (I): 1.710 ----- 0.250 0.520 1.169 ----- RESID 7 (T): 1.228 ----- -0.374 -0.593 0.294 ----- RESID 8 (R): -1.023 ----- 0.544 0.485 0.592 ----- RESID 9 (M): -0.329 ----- 0.852 -0.978 -0.547 ----- RESID 10 (N): 1.740 ----- -1.057 -0.817 -0.428 ----- RESID 11 (L): 0.536 ----- -0.156 -0.397 -0.575 ----- RESID 12 (A): -1.251 ----- 0.444 -0.215 -0.366 ----- RESID 13 (A): -1.101 ----- -0.254 0.199 -0.728 ----- RESID 14 (I): -1.846 ----- 0.471 -0.769 -0.177 ----- RESID 15 (K): 1.365 ----- -0.781 -0.666 1.035 ----- RESID 16 (K): -3.091 ----- -0.324 -0.174 -0.034 ----- RESID 17 (I): 0.219 ----- -0.442 -0.895 -0.446 ----- RESID 18 (D): -1.387 ----- ----- -0.593 -0.240 ----- RESID 19 (P): ----- ----- ----- -0.514 0.307 ----- RESID 20 (Y): 2.064 ----- 0.714 2.630 0.181 ----- RESID 21 (A): -0.134 ----- -0.653 2.769 1.993 ----- RESID 22 (K): -3.750 ----- -1.028 -0.115 1.989 ----- RESID 23 (E): -3.121 ----- -0.176 0.395 0.045 ----- RESID 24 (I): 3.505 ----- -1.011 1.164 -0.681 ----- RESID 25 (V): 0.380 ----- -0.708 -0.184 0.702 ----- RESID 26 (D): 0.213 ----- 0.010 -0.451 0.359 ----- RESID 27 (S): -1.787 ----- -0.556 0.291 1.281 ----- RESID 28 (S): -6.021 ----- 1.078 1.675 0.760 ----- RESID 29 (S): -1.688 ----- ----- 0.691 0.264 ----- RESID 30 (H): ----- ----- ----- 0.801 ----- ----- RESID 31 (V): 1.651 ----- 0.102 -0.550 0.154 ----- RESID 32 (A): -1.763 ----- 0.113 0.783 -0.244 ----- RESID 33 (F): 0.741 ----- 0.707 -0.998 -0.972 ----- RESID 34 (Y): 4.005 ----- -1.681 0.534 1.381 ----- RESID 35 (T): -9.171 ----- -0.677 -1.882 -0.492 ----- RESID 36 (F): 0.292 ----- -0.020 1.638 -2.714 ----- RESID 37 (N): 3.003 ----- 0.437 0.097 -1.566 ----- RESID 38 (S): 0.509 ----- ----- ----- -0.493 ----- RESID 39 (S): ----- ----- -0.534 0.024 -0.563 ----- RESID 40 (Q): -0.924 ----- -0.647 -0.493 0.534 ----- RESID 41 (N): 1.762 ----- -0.354 -0.041 -0.267 ----- RESID 42 (E): -3.957 ----- 0.268 -0.881 0.986 ----- RESID 43 (W): 2.355 ----- -1.091 0.512 0.705 ----- RESID 44 (E): -2.023 ----- -0.450 0.058 -0.956 ----- RESID 45 (K): -3.781 ----- 0.222 0.222 0.476 ----- RESID 46 (T): -3.963 ----- -0.491 0.827 2.016 ----- RESID 47 (D): -1.501 ----- -0.803 -0.619 -0.399 ----- RESID 48 (V): -2.294 ----- 0.894 0.815 0.425 ----- RESID 49 (E): -1.728 ----- -0.798 0.107 0.585 ----- RESID 50 (G): -1.424 ----- -0.551 0.702 ----- ----- RESID 51 (A): 3.097 ----- -1.476 1.435 -0.193 ----- RESID 52 (F): -1.999 ----- 0.319 -0.249 2.328 ----- RESID 53 (F): -2.697 ----- 0.691 1.046 -0.094 ----- RESID 54 (I): -1.398 ----- 0.526 -1.304 -0.512 ----- RESID 55 (Y): -0.954 ----- -3.989 0.762 2.117 ----- RESID 56 (H): -0.926 ----- 1.554 -1.812 -0.195 ----- RESID 57 (R): 1.914 ----- 0.606 0.067 1.590 ----- RESID 58 (N): -5.402 ----- -0.490 -1.020 1.065 ----- RESID 59 (A): -1.114 ----- -1.922 -0.544 0.601 ----- RESID 60 (E): -2.462 ----- ----- 0.438 -0.543 ----- RESID 61 (P): ----- ----- ----- -0.520 1.285 ----- RESID 62 (F): 1.562 ----- -0.712 -0.899 -0.559 ----- RESID 63 (H): 3.082 ----- 0.605 0.436 0.577 ----- RESID 64 (S): -2.393 ----- -2.532 -1.783 1.113 ----- RESID 65 (I): 2.299 ----- 0.812 -0.259 0.004 ----- RESID 66 (F): 1.008 ----- 1.719 -0.351 1.774 ----- RESID 67 (I): 0.497 ----- 0.571 0.164 -0.703 ----- RESID 68 (N): 0.098 ----- 0.273 -0.738 -0.526 ----- RESID 69 (N): -1.359 ----- 0.026 0.256 0.576 ----- RESID 70 (R): -4.711 ----- ----- -1.814 0.483 ----- RESID 73 (T): ----- ----- 2.119 -1.646 2.337 ----- RESID 74 (T): 2.633 ----- 0.781 1.480 -2.337 ----- RESID 75 (S): 2.693 ----- -1.033 0.802 0.327 ----- RESID 76 (F): -2.729 ----- -0.686 0.069 1.000 ----- RESID 77 (V): -1.915 ----- 0.953 0.180 0.870 ----- RESID 78 (E): -1.050 ----- ----- -0.444 0.306 ----- RESID 79 (P): ----- ----- ----- 0.266 -0.103 ----- RESID 80 (I): 0.692 ----- -1.825 -0.385 -1.836 ----- RESID 81 (T): -0.995 ----- -1.066 -0.744 -0.569 ----- RESID 82 (G): 19.452 ----- 2.321 1.198 ----- ----- RESID 83 (S): -2.678 ----- -1.216 -0.287 -0.751 ----- RESID 84 (L): -0.112 ----- -0.863 0.948 0.154 ----- RESID 85 (E): 1.022 ----- -0.571 -0.456 1.253 ----- RESID 86 (L): -3.191 ----- 0.405 0.711 1.525 ----- RESID 87 (Q): 2.223 ----- -0.524 1.393 -1.306 ----- RESID 88 (S): 2.581 ----- 1.226 0.119 0.766 ----- RESID 89 (Q): 2.109 ----- ----- 1.142 -0.171 ----- RESID 93 (L): ----- ----- -0.740 -0.041 0.345 ----- RESID 94 (L): -1.895 ----- 1.304 1.020 -1.982 ----- RESID 95 (Y): -2.633 ----- -1.458 1.615 0.646 ----- RESID 96 (R): -4.656 ----- ----- -1.653 -0.175 ----- RESID 99 (R): ----- ----- -0.072 ----- -0.030 ----- RESID 100 (S): -1.347 ----- 0.038 -0.233 0.262 ----- RESID 101 (R): 0.394 ----- 0.160 0.093 -1.625 ----- RESID 102 (I): 2.984 ----- 0.665 1.097 -0.588 ----- RESID 103 (R): 5.365 ----- -1.146 1.879 2.436 ----- RESID 104 (G): 20.886 ----- -0.537 2.296 ----- ----- RESID 105 (F): -0.076 ----- 0.341 -1.543 -0.378 ----- RESID 106 (W): -0.338 ----- ----- -0.266 -0.437 ----- RESID 110 (S): ----- ----- -0.792 1.927 1.621 ----- RESID 111 (E): 1.572 ----- 0.395 0.507 -0.718 ----- RESID 112 (E): -1.232 ----- -1.992 -0.934 0.814 ----- RESID 113 (C): -0.056 ----- -0.054 -1.292 -0.107 ----- RESID 114 (D): -1.581 ----- -0.336 0.046 0.997 ----- RESID 115 (R): 1.599 ----- 0.722 0.231 0.638 ----- RESID 116 (I): 0.032 ----- -0.298 -1.733 -1.732 ----- RESID 117 (S): 0.005 ----- -0.143 0.632 0.095 ----- RESID 118 (G): 20.138 ----- 0.705 0.019 ----- ----- RESID 119 (L): 1.912 ----- 0.514 0.013 0.489 ----- RESID 120 (V): -0.212 ----- -0.577 0.590 -0.394 ----- RESID 121 (N): -1.807 ----- 0.278 0.537 0.854 ----- RESID 122 (G): 20.976 ----- 0.112 -0.108 ----- ----- RESID 123 (L): -0.114 ----- 0.812 -0.716 -0.185 ----- RESID 124 (L): 3.005 ----- -0.772 -1.022 0.315 ----- RESID 125 (K): 2.170 ----- -0.977 -0.896 -0.224 ----- RESID 126 (S): 0.553 ----- -0.104 0.707 -0.928 ----- DATA CS_STAT_INFO N RMS: 4.597 ppm Count: 106 Average Difference: -0.418 +/- 4.600 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 101 Average Difference: 0.136 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 113 Average Difference: -0.060 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 109 Average Difference: -0.138 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 125.824 -1.864 RESID 2 (A): C 177.620 177.620 176.583 1.037 RESID 2 (A): CA 52.910 52.910 51.518 1.392 RESID 2 (A): CB 19.050 19.050 19.670 -0.620 RESID 3 (D): N 119.570 119.570 119.784 -0.214 RESID 3 (D): C 177.150 177.150 177.602 -0.452 RESID 3 (D): CA 54.800 54.800 54.123 0.677 RESID 3 (D): CB 41.610 41.610 41.664 -0.054 RESID 4 (E): N 123.110 123.110 123.056 0.054 RESID 4 (E): C 177.710 177.710 178.599 -0.889 RESID 4 (E): CA 58.390 58.390 59.447 -1.057 RESID 4 (E): CB 29.800 29.800 29.893 -0.093 RESID 5 (S): N 116.020 116.020 114.137 1.883 RESID 5 (S): CA 60.870 60.870 61.087 -0.217 RESID 5 (S): CB 62.940 62.940 62.664 0.276 RESID 6 (I): N 123.790 123.790 120.134 3.656 RESID 6 (I): C 178.180 178.180 177.988 0.192 RESID 6 (I): CA 63.670 63.670 63.613 0.057 RESID 6 (I): CB 37.660 37.660 36.714 0.946 RESID 7 (T): N 117.450 117.450 116.748 0.702 RESID 7 (T): C 176.030 176.030 176.907 -0.877 RESID 7 (T): CA 66.370 66.370 67.052 -0.682 RESID 7 (T): CB 68.640 68.640 68.457 0.183 RESID 8 (R): N 120.770 120.770 120.515 0.255 RESID 8 (R): C 179.040 179.040 178.376 0.664 RESID 8 (R): CA 59.390 59.390 59.945 -0.555 RESID 8 (R): CB 29.990 29.990 29.942 0.048 RESID 9 (M): N 119.840 119.840 119.407 0.433 RESID 9 (M): C 178.760 178.760 177.859 0.901 RESID 9 (M): CA 58.240 58.240 59.130 -0.890 RESID 9 (M): CB 31.970 31.970 32.516 -0.546 RESID 10 (N): N 120.190 120.190 118.466 1.724 RESID 10 (N): C 176.660 176.660 177.831 -1.171 RESID 10 (N): CA 55.640 55.640 56.132 -0.492 RESID 10 (N): CB 38.310 38.310 38.228 0.082 RESID 11 (L): N 121.490 121.490 121.292 0.198 RESID 11 (L): C 177.690 177.690 177.899 -0.209 RESID 11 (L): CA 57.390 57.390 57.760 -0.370 RESID 11 (L): CB 40.980 40.980 41.577 -0.597 RESID 12 (A): N 120.380 120.380 121.709 -1.329 RESID 12 (A): C 179.910 179.910 179.420 0.490 RESID 12 (A): CA 54.890 54.890 55.089 -0.199 RESID 12 (A): CB 17.560 17.560 17.909 -0.349 RESID 13 (A): N 119.960 119.960 121.053 -1.093 RESID 13 (A): C 179.740 179.740 179.972 -0.232 RESID 13 (A): CA 54.830 54.830 54.621 0.209 RESID 13 (A): CB 17.520 17.520 18.229 -0.709 RESID 14 (I): N 118.040 118.040 119.752 -1.712 RESID 14 (I): C 178.220 178.220 177.672 0.548 RESID 14 (I): CA 64.360 64.360 65.080 -0.720 RESID 14 (I): CB 37.140 37.140 37.240 -0.100 RESID 15 (K): N 118.740 118.740 117.416 1.324 RESID 15 (K): C 177.440 177.440 178.756 -1.316 RESID 15 (K): CA 57.820 57.820 58.623 -0.803 RESID 15 (K): CB 32.890 32.890 31.837 1.053 RESID 16 (K): N 115.750 115.750 119.243 -3.493 RESID 16 (K): C 177.060 177.060 177.564 -0.504 RESID 16 (K): CA 58.560 58.560 58.740 -0.180 RESID 16 (K): CB 32.590 32.590 32.459 0.131 RESID 17 (I): N 115.830 115.830 115.689 0.141 RESID 17 (I): C 175.500 175.500 176.380 -0.880 RESID 17 (I): CA 60.440 60.440 61.552 -1.112 RESID 17 (I): CB 38.960 38.960 39.061 -0.101 RESID 18 (D): N 119.320 119.320 122.188 -2.868 RESID 18 (D): CA 49.740 49.740 50.350 -0.610 RESID 18 (D): CB 40.710 40.710 42.057 -1.347 RESID 19 (P): CA 63.600 63.600 64.188 -0.588 RESID 19 (P): CB 32.010 32.010 31.850 0.160 RESID 20 (Y): N 115.540 115.540 113.551 1.989 RESID 20 (Y): C 175.350 175.350 174.238 1.112 RESID 20 (Y): CA 57.810 57.810 54.753 3.057 RESID 20 (Y): CB 37.140 37.140 36.730 0.410 RESID 21 (A): N 122.720 122.720 123.329 -0.609 RESID 21 (A): C 175.410 175.410 175.749 -0.339 RESID 21 (A): CA 54.330 54.330 51.077 3.253 RESID 21 (A): CB 20.690 20.690 19.035 1.655 RESID 22 (K): N 121.370 121.370 124.649 -3.279 RESID 22 (K): C 175.400 175.400 176.430 -1.030 RESID 22 (K): CA 56.820 56.820 56.645 0.175 RESID 22 (K): CB 35.860 35.860 34.626 1.234 RESID 23 (E): N 113.820 113.820 119.066 -5.246 RESID 23 (E): C 174.470 174.470 174.705 -0.235 RESID 23 (E): CA 55.330 55.330 54.922 0.408 RESID 23 (E): CB 33.040 33.040 32.881 0.159 RESID 24 (I): N 125.650 125.650 125.489 0.161 RESID 24 (I): C 175.360 175.360 176.220 -0.860 RESID 24 (I): CA 62.770 62.770 61.599 1.171 RESID 24 (I): CB 38.610 38.610 39.015 -0.405 RESID 25 (V): N 127.290 127.290 127.366 -0.076 RESID 25 (V): C 175.240 175.240 176.187 -0.947 RESID 25 (V): CA 63.620 63.620 63.365 0.255 RESID 25 (V): CB 33.340 33.340 32.563 0.777 RESID 26 (D): N 117.410 117.410 117.069 0.341 RESID 26 (D): C 174.000 174.000 174.221 -0.221 RESID 26 (D): CA 53.030 53.030 53.505 -0.475 RESID 26 (D): CB 44.710 44.710 44.577 0.133 RESID 27 (S): N 115.600 115.600 117.514 -1.914 RESID 27 (S): C 172.420 172.420 172.886 -0.466 RESID 27 (S): CA 57.200 57.200 56.894 0.306 RESID 27 (S): CB 67.230 67.230 65.833 1.397 RESID 28 (S): N 113.820 113.820 120.565 -6.745 RESID 28 (S): C 176.140 176.140 175.425 0.715 RESID 28 (S): CA 57.840 57.840 55.799 2.041 RESID 28 (S): CB 65.830 65.830 64.688 1.142 RESID 29 (S): N 121.670 121.670 124.544 -2.874 RESID 29 (S): CA 61.900 61.900 61.365 0.535 RESID 29 (S): CB 63.720 63.720 63.597 0.123 RESID 30 (H): CA 56.630 56.630 56.117 0.513 RESID 31 (V): N 127.450 127.450 125.584 1.866 RESID 31 (V): C 173.480 173.480 173.250 0.230 RESID 31 (V): CA 60.330 60.330 60.746 -0.416 RESID 31 (V): CB 36.540 36.540 36.580 -0.040 RESID 32 (A): N 125.580 125.580 126.702 -1.122 RESID 32 (A): C 175.260 175.260 175.189 0.071 RESID 32 (A): CA 50.810 50.810 49.775 1.035 RESID 32 (A): CB 23.020 23.020 23.046 -0.026 RESID 33 (F): N 123.530 123.530 122.508 1.022 RESID 33 (F): C 174.210 174.210 173.543 0.667 RESID 33 (F): CA 56.050 56.050 57.062 -1.012 RESID 33 (F): CB 41.020 41.020 41.864 -0.844 RESID 34 (Y): N 130.040 130.040 125.607 4.433 RESID 34 (Y): C 173.300 173.300 174.995 -1.695 RESID 34 (Y): CA 57.500 57.500 57.001 0.499 RESID 34 (Y): CB 44.150 44.150 42.917 1.232 RESID 35 (T): N 109.080 109.080 118.084 -9.004 RESID 35 (T): C 172.150 172.150 172.725 -0.575 RESID 35 (T): CA 59.670 59.670 61.897 -2.227 RESID 35 (T): CB 70.820 70.820 71.515 -0.695 RESID 36 (F): N 126.090 126.090 125.283 0.807 RESID 36 (F): C 173.570 173.570 173.477 0.093 RESID 36 (F): CA 57.910 57.910 56.140 1.770 RESID 36 (F): CB 38.770 38.770 41.706 -2.936 RESID 37 (N): N 128.500 128.500 125.321 3.179 RESID 37 (N): C 175.280 175.280 175.106 0.174 RESID 37 (N): CA 51.530 51.530 51.490 0.040 RESID 37 (N): CB 37.730 37.730 39.457 -1.727 RESID 38 (S): N 121.880 121.880 121.700 0.180 RESID 38 (S): CB 63.050 63.050 63.139 -0.089 RESID 39 (S): C 175.410 175.410 175.633 -0.223 RESID 39 (S): CA 61.020 61.020 61.122 -0.102 RESID 39 (S): CB 62.700 62.700 63.316 -0.616 RESID 40 (Q): N 117.370 117.370 118.304 -0.934 RESID 40 (Q): C 174.910 174.910 175.450 -0.540 RESID 40 (Q): CA 54.800 54.800 55.122 -0.322 RESID 40 (Q): CB 29.810 29.810 29.375 0.435 RESID 41 (N): N 118.400 118.400 116.871 1.529 RESID 41 (N): C 173.240 173.240 173.593 -0.353 RESID 41 (N): CA 54.200 54.200 54.145 0.055 RESID 41 (N): CB 37.640 37.640 37.904 -0.264 RESID 42 (E): N 112.910 112.910 118.103 -5.193 RESID 42 (E): C 174.620 174.620 174.312 0.308 RESID 42 (E): CA 54.110 54.110 54.767 -0.657 RESID 42 (E): CB 34.450 34.450 32.917 1.533 RESID 43 (W): N 123.140 123.140 122.816 0.324 RESID 43 (W): C 175.850 175.850 176.506 -0.656 RESID 43 (W): CA 57.640 57.640 57.341 0.299 RESID 43 (W): CB 31.610 31.610 30.775 0.835 RESID 44 (E): N 120.660 120.660 123.979 -3.319 RESID 44 (E): C 175.030 175.030 175.256 -0.226 RESID 44 (E): CA 55.120 55.120 54.795 0.325 RESID 44 (E): CB 32.110 32.110 33.208 -1.098 RESID 45 (K): N 123.100 123.100 127.978 -4.878 RESID 45 (K): C 176.810 176.810 176.530 0.280 RESID 45 (K): CA 56.960 56.960 56.447 0.513 RESID 45 (K): CB 33.340 33.340 32.920 0.419 RESID 46 (T): N 114.570 114.570 119.247 -4.677 RESID 46 (T): C 174.130 174.130 174.685 -0.555 RESID 46 (T): CA 61.720 61.720 60.496 1.224 RESID 46 (T): CB 71.720 71.720 70.090 1.630 RESID 47 (D): N 118.590 118.590 117.649 0.941 RESID 47 (D): C 174.390 174.390 175.620 -1.230 RESID 47 (D): CA 53.910 53.910 53.895 0.015 RESID 47 (D): CB 39.870 39.870 40.271 -0.401 RESID 48 (V): N 118.730 118.730 121.686 -2.956 RESID 48 (V): C 174.840 174.840 173.787 1.053 RESID 48 (V): CA 62.360 62.360 62.029 0.331 RESID 48 (V): CB 32.390 32.390 31.955 0.435 RESID 49 (E): N 127.180 127.180 128.396 -1.216 RESID 49 (E): C 174.140 174.140 175.210 -1.070 RESID 49 (E): CA 55.230 55.230 55.080 0.150 RESID 49 (E): CB 32.870 32.870 32.642 0.228 RESID 50 (G): N 110.640 110.640 112.061 -1.421 RESID 50 (G): C 171.360 171.360 171.898 -0.538 RESID 50 (G): CA 45.720 45.720 45.028 0.692 RESID 51 (A): N 124.800 124.800 121.858 2.942 RESID 51 (A): C 174.220 174.220 175.754 -1.534 RESID 51 (A): CA 52.670 52.670 51.296 1.374 RESID 51 (A): CB 20.270 20.270 20.812 -0.542 RESID 52 (F): N 123.680 123.680 125.711 -2.031 RESID 52 (F): C 173.650 173.650 173.328 0.322 RESID 52 (F): CA 55.920 55.920 56.063 -0.144 RESID 52 (F): CB 43.700 43.700 41.310 2.390 RESID 53 (F): N 123.690 123.690 126.538 -2.848 RESID 53 (F): C 174.760 174.760 174.046 0.714 RESID 53 (F): CA 56.520 56.520 55.330 1.190 RESID 53 (F): CB 43.420 43.420 43.399 0.021 RESID 54 (I): N 119.970 119.970 121.390 -1.420 RESID 54 (I): C 175.240 175.240 174.629 0.611 RESID 54 (I): CA 59.490 59.490 60.739 -1.249 RESID 54 (I): CB 38.890 38.890 39.288 -0.397 RESID 55 (Y): N 125.670 125.670 126.585 -0.915 RESID 55 (Y): C 170.980 170.980 175.099 -4.119 RESID 55 (Y): CA 55.320 55.320 54.584 0.736 RESID 55 (Y): CB 41.980 41.980 39.842 2.138 RESID 56 (H): N 121.710 121.710 122.746 -1.036 RESID 56 (H): C 175.000 175.000 173.656 1.344 RESID 56 (H): CA 52.730 52.730 54.893 -2.163 RESID 56 (H): CB 33.300 33.300 33.373 -0.073 RESID 57 (R): N 126.870 126.870 123.213 3.657 RESID 57 (R): C 174.770 174.770 174.610 0.160 RESID 57 (R): CA 55.030 55.030 54.276 0.754 RESID 57 (R): CB 35.090 35.090 33.367 1.723 RESID 58 (N): N 115.660 115.660 122.168 -6.508 RESID 58 (N): C 173.540 173.540 174.040 -0.500 RESID 58 (N): CA 52.770 52.770 53.169 -0.399 RESID 58 (N): CB 39.180 39.180 37.946 1.234 RESID 59 (A): N 120.190 120.190 121.385 -1.195 RESID 59 (A): C 173.000 173.000 174.753 -1.753 RESID 59 (A): CA 50.340 50.340 51.000 -0.660 RESID 59 (A): CB 21.880 21.880 21.035 0.845 RESID 60 (E): N 117.270 117.270 119.756 -2.486 RESID 60 (E): CA 54.510 54.510 54.926 -0.416 RESID 60 (E): CB 29.670 29.670 29.318 0.352 RESID 61 (P): CA 62.060 62.060 62.293 -0.233 RESID 61 (P): CB 33.630 33.630 32.688 0.942 RESID 62 (F): N 120.680 120.680 119.392 1.288 RESID 62 (F): C 174.840 174.840 175.607 -0.767 RESID 62 (F): CA 60.780 60.780 61.694 -0.915 RESID 62 (F): CB 39.220 39.220 39.737 -0.517 RESID 63 (H): N 115.820 115.820 112.963 2.857 RESID 63 (H): C 174.540 174.540 173.925 0.615 RESID 63 (H): CA 55.990 55.990 55.555 0.435 RESID 63 (H): CB 34.330 34.330 33.452 0.878 RESID 64 (S): N 114.040 114.040 116.949 -2.909 RESID 64 (S): C 169.620 169.620 172.164 -2.544 RESID 64 (S): CA 55.980 55.980 57.710 -1.730 RESID 64 (S): CB 66.770 66.770 65.661 1.109 RESID 65 (I): N 125.090 125.090 123.091 1.999 RESID 65 (I): C 174.630 174.630 173.826 0.804 RESID 65 (I): CA 60.220 60.220 60.417 -0.197 RESID 65 (I): CB 40.590 40.590 40.662 -0.072 RESID 66 (F): N 127.730 127.730 126.681 1.049 RESID 66 (F): C 174.680 174.680 173.068 1.612 RESID 66 (F): CA 55.300 55.300 55.737 -0.437 RESID 66 (F): CB 45.030 45.030 43.586 1.444 RESID 67 (I): N 124.780 124.780 124.586 0.194 RESID 67 (I): C 174.180 174.180 173.814 0.366 RESID 67 (I): CA 59.670 59.670 59.638 0.032 RESID 67 (I): CB 40.720 40.720 40.953 -0.233 RESID 68 (N): N 124.620 124.620 125.156 -0.536 RESID 68 (N): C 174.260 174.260 174.123 0.137 RESID 68 (N): CA 51.070 51.070 51.995 -0.925 RESID 68 (N): CB 39.000 39.000 39.501 -0.501 RESID 69 (N): N 124.120 124.120 125.594 -1.474 RESID 69 (N): C 175.740 175.740 175.706 0.034 RESID 69 (N): CA 53.200 53.200 53.130 0.070 RESID 69 (N): CB 39.520 39.520 38.921 0.599 RESID 70 (R): N 123.310 123.310 127.633 -4.323 RESID 70 (R): CA 56.960 56.960 58.018 -1.058 RESID 70 (R): CB 31.060 31.060 30.308 0.752 RESID 73 (T): C 175.310 175.310 173.352 1.958 RESID 73 (T): CA 62.320 62.320 63.894 -1.574 RESID 73 (T): CB 69.070 69.070 66.703 2.367 RESID 74 (T): N 119.010 119.010 116.298 2.712 RESID 74 (T): C 173.810 173.810 173.143 0.667 RESID 74 (T): CA 62.700 62.700 60.991 1.709 RESID 74 (T): CB 69.750 69.750 72.205 -2.455 RESID 75 (S): N 120.750 120.750 118.788 1.962 RESID 75 (S): C 172.250 172.250 173.551 -1.301 RESID 75 (S): CA 58.300 58.300 57.898 0.403 RESID 75 (S): CB 65.290 65.290 64.596 0.694 RESID 76 (F): N 122.090 122.090 127.616 -5.526 RESID 76 (F): C 172.040 172.040 172.774 -0.734 RESID 76 (F): CA 57.780 57.780 57.369 0.411 RESID 76 (F): CB 43.300 43.300 42.547 0.752 RESID 77 (V): N 124.490 124.490 126.216 -1.726 RESID 77 (V): C 174.390 174.390 173.636 0.754 RESID 77 (V): CA 59.740 59.740 59.734 0.006 RESID 77 (V): CB 35.610 35.610 35.252 0.359 RESID 78 (E): N 125.760 125.760 127.636 -1.876 RESID 78 (E): CA 52.120 52.120 52.924 -0.804 RESID 78 (E): CB 33.790 33.790 33.186 0.604 RESID 79 (P): CA 62.770 62.770 62.522 0.248 RESID 79 (P): CB 32.560 32.560 32.661 -0.101 RESID 80 (I): N 123.190 123.190 122.436 0.754 RESID 80 (I): C 174.250 174.250 176.004 -1.754 RESID 80 (I): CA 61.420 61.420 61.779 -0.360 RESID 80 (I): CB 36.640 36.640 38.589 -1.949 RESID 81 (T): N 115.840 115.840 116.756 -0.916 RESID 81 (T): C 174.140 174.140 175.251 -1.111 RESID 81 (T): CA 59.500 59.500 60.214 -0.714 RESID 81 (T): CB 71.030 71.030 71.618 -0.588 RESID 82 (G): N 128.890 128.890 109.876 19.014 RESID 82 (G): C 176.630 176.630 174.473 2.157 RESID 82 (G): CA 46.420 46.420 45.041 1.379 RESID 83 (S): N 113.780 113.780 116.268 -2.488 RESID 83 (S): C 173.410 173.410 174.784 -1.374 RESID 83 (S): CA 57.840 57.840 58.790 -0.950 RESID 83 (S): CB 63.480 63.480 64.347 -0.867 RESID 84 (L): N 123.770 123.770 123.422 0.348 RESID 84 (L): C 175.350 175.350 176.012 -0.662 RESID 84 (L): CA 56.130 56.130 55.273 0.857 RESID 84 (L): CB 42.690 42.690 42.602 0.088 RESID 85 (E): N 124.380 124.380 123.065 1.315 RESID 85 (E): C 174.280 174.280 174.893 -0.613 RESID 85 (E): CA 54.870 54.870 55.308 -0.438 RESID 85 (E): CB 33.420 33.420 32.146 1.274 RESID 86 (L): N 121.400 121.400 124.663 -3.263 RESID 86 (L): C 177.240 177.240 176.907 0.333 RESID 86 (L): CA 54.490 54.490 53.811 0.679 RESID 86 (L): CB 46.120 46.120 44.450 1.670 RESID 87 (Q): N 121.690 121.690 119.484 2.206 RESID 87 (Q): C 173.460 173.460 174.003 -0.543 RESID 87 (Q): CA 56.080 56.080 54.710 1.370 RESID 87 (Q): CB 31.770 31.770 33.029 -1.259 RESID 88 (S): N 120.000 120.000 117.134 2.866 RESID 88 (S): C 174.930 174.930 173.964 0.966 RESID 88 (S): CA 57.540 57.540 57.645 -0.105 RESID 88 (S): CB 63.750 63.750 63.434 0.316 RESID 89 (Q): N 129.170 129.170 127.644 1.526 RESID 89 (Q): CA 53.620 53.620 52.639 0.981 RESID 89 (Q): CB 29.500 29.500 29.757 -0.257 RESID 93 (L): C 173.810 173.810 174.329 -0.519 RESID 93 (L): CA 53.890 53.890 53.739 0.151 RESID 93 (L): CB 45.790 45.790 45.459 0.332 RESID 94 (L): N 125.950 125.950 127.688 -1.738 RESID 94 (L): C 175.680 175.680 174.323 1.357 RESID 94 (L): CA 54.970 54.970 53.958 1.012 RESID 94 (L): CB 44.280 44.280 46.267 -1.987 RESID 95 (Y): N 118.250 118.250 121.152 -2.902 RESID 95 (Y): C 171.830 171.830 173.455 -1.625 RESID 95 (Y): CA 57.120 57.120 55.352 1.768 RESID 95 (Y): CB 41.610 41.610 41.263 0.347 RESID 96 (R): N 114.570 114.570 119.773 -5.203 RESID 96 (R): CA 53.200 53.200 54.790 -1.590 RESID 96 (R): CB 32.980 32.980 32.712 0.268 RESID 99 (R): C 175.470 175.470 175.596 -0.126 RESID 99 (R): CB 29.380 29.380 27.980 1.400 RESID 100 (S): N 110.460 110.460 109.382 1.078 RESID 100 (S): C 173.620 173.620 173.713 -0.093 RESID 100 (S): CA 59.570 59.570 59.416 0.154 RESID 100 (S): CB 62.640 62.640 62.282 0.358 RESID 101 (R): N 119.500 119.500 119.163 0.337 RESID 101 (R): C 174.900 174.900 174.545 0.355 RESID 101 (R): CA 55.510 55.510 55.247 0.263 RESID 101 (R): CB 30.470 30.470 32.528 -2.058 RESID 102 (I): N 124.730 124.730 121.890 2.840 RESID 102 (I): C 175.360 175.360 174.714 0.646 RESID 102 (I): CA 61.670 61.670 60.567 1.103 RESID 102 (I): CB 38.730 38.730 39.175 -0.445 RESID 103 (R): N 130.770 130.770 125.130 5.640 RESID 103 (R): C 173.480 173.480 174.310 -0.830 RESID 103 (R): CA 54.830 54.830 54.143 0.687 RESID 103 (R): CB 36.290 36.290 34.742 1.548 RESID 104 (G): N 128.260 128.260 107.642 20.618 RESID 104 (G): C 170.890 170.890 171.452 -0.562 RESID 104 (G): CA 46.440 46.440 44.409 2.031 RESID 105 (F): N 118.120 118.120 117.691 0.429 RESID 105 (F): C 173.920 173.920 173.578 0.342 RESID 105 (F): CA 54.660 54.660 56.498 -1.838 RESID 105 (F): CB 43.220 43.220 43.441 -0.221 RESID 106 (W): N 124.290 124.290 124.163 0.127 RESID 106 (W): CA 56.410 56.410 56.620 -0.210 RESID 106 (W): CB 31.880 31.880 32.138 -0.258 RESID 110 (S): C 175.240 175.240 176.039 -0.799 RESID 110 (S): CA 62.920 62.920 60.979 1.941 RESID 110 (S): CB 64.980 64.980 63.325 1.655 RESID 111 (E): N 122.310 122.310 120.780 1.530 RESID 111 (E): C 179.150 179.150 178.764 0.386 RESID 111 (E): CA 59.540 59.540 59.026 0.514 RESID 111 (E): CB 28.570 28.570 29.231 -0.661 RESID 112 (E): N 118.920 118.920 120.072 -1.152 RESID 112 (E): C 176.360 176.360 178.438 -2.078 RESID 112 (E): CA 58.080 58.080 59.091 -1.011 RESID 112 (E): CB 30.240 30.240 29.485 0.755 RESID 113 (C): N 117.090 117.090 117.523 -0.433 RESID 113 (C): C 176.110 176.110 176.265 -0.155 RESID 113 (C): CA 61.500 61.500 62.312 -0.812 RESID 113 (C): CB 26.800 26.800 26.085 0.715 RESID 114 (D): N 118.820 118.820 120.615 -1.795 RESID 114 (D): C 178.460 178.460 178.730 -0.270 RESID 114 (D): CA 57.340 57.340 57.416 -0.076 RESID 114 (D): CB 41.070 41.070 39.972 1.098 RESID 115 (R): N 120.870 120.870 120.047 0.823 RESID 115 (R): C 179.440 179.440 178.502 0.938 RESID 115 (R): CA 59.650 59.650 59.341 0.309 RESID 115 (R): CB 30.700 30.700 30.053 0.647 RESID 116 (I): N 119.500 119.500 118.293 1.207 RESID 116 (I): C 177.680 177.680 177.917 -0.237 RESID 116 (I): CA 61.940 61.940 63.764 -1.823 RESID 116 (I): CB 34.720 34.720 36.685 -1.965 RESID 117 (S): N 115.890 115.890 115.965 -0.075 RESID 117 (S): C 176.720 176.720 176.968 -0.248 RESID 117 (S): CA 62.630 62.630 61.452 1.178 RESID 117 (S): CB 62.660 62.660 62.840 -0.180 RESID 118 (G): N 130.780 130.780 110.455 20.325 RESID 118 (G): C 176.570 176.570 175.836 0.734 RESID 118 (G): CA 47.090 47.090 46.981 0.109 RESID 119 (L): N 124.450 124.450 122.706 1.744 RESID 119 (L): C 179.470 179.470 178.942 0.528 RESID 119 (L): CA 57.810 57.810 57.872 -0.062 RESID 119 (L): CB 42.310 42.310 41.856 0.454 RESID 120 (V): N 119.140 119.140 119.418 -0.278 RESID 120 (V): C 177.380 177.380 178.007 -0.627 RESID 120 (V): CA 67.430 67.430 66.710 0.720 RESID 120 (V): CB 30.870 30.870 31.389 -0.519 RESID 121 (N): N 116.650 116.650 118.639 -1.989 RESID 121 (N): C 178.330 178.330 177.761 0.569 RESID 121 (N): CA 56.670 56.670 56.276 0.394 RESID 121 (N): CB 38.560 38.560 37.551 1.009 RESID 122 (G): N 129.450 129.450 108.481 20.969 RESID 122 (G): C 176.190 176.190 176.111 0.079 RESID 122 (G): CA 46.780 46.780 46.930 -0.150 RESID 123 (L): N 121.510 121.510 122.067 -0.557 RESID 123 (L): C 179.060 179.060 178.136 0.924 RESID 123 (L): CA 56.390 56.390 57.401 -1.011 RESID 123 (L): CB 41.590 41.590 41.705 -0.115 RESID 124 (L): N 119.080 119.080 116.225 2.855 RESID 124 (L): C 177.880 177.880 178.907 -1.027 RESID 124 (L): CA 56.280 56.280 57.146 -0.866 RESID 124 (L): CB 42.300 42.300 41.973 0.327 RESID 125 (K): N 118.600 118.600 116.228 2.372 RESID 125 (K): C 176.540 176.540 177.395 -0.855 RESID 125 (K): CA 56.470 56.470 57.580 -1.109 RESID 125 (K): CB 32.730 32.730 32.656 0.075 RESID 126 (S): N 116.570 116.570 115.994 0.576 RESID 126 (S): C 173.590 173.590 173.097 0.493 RESID 126 (S): CA 58.550 58.550 58.401 0.149 RESID 126 (S): CB 63.880 63.880 63.936 -0.056 N HA C CA CB H RESID 3 (D): -0.214 ----- -0.452 0.677 -0.054 ----- RESID 4 (E): 0.054 ----- -0.889 -1.057 -0.093 ----- RESID 5 (S): 1.883 ----- ----- -0.217 0.276 ----- RESID 6 (I): 3.656 ----- 0.192 0.057 0.946 ----- RESID 7 (T): 0.702 ----- -0.877 -0.682 0.183 ----- RESID 8 (R): 0.255 ----- 0.664 -0.555 0.048 ----- RESID 9 (M): 0.433 ----- 0.901 -0.890 -0.546 ----- RESID 10 (N): 1.724 ----- -1.171 -0.492 0.082 ----- RESID 11 (L): 0.198 ----- -0.209 -0.370 -0.597 ----- RESID 12 (A): -1.329 ----- 0.490 -0.199 -0.349 ----- RESID 13 (A): -1.093 ----- -0.232 0.209 -0.709 ----- RESID 14 (I): -1.712 ----- 0.548 -0.720 -0.100 ----- RESID 15 (K): 1.324 ----- -1.316 -0.803 1.053 ----- RESID 16 (K): -3.493 ----- -0.504 -0.180 0.131 ----- RESID 17 (I): 0.141 ----- -0.880 -1.112 -0.101 ----- RESID 18 (D): -2.868 ----- ----- -0.610 -1.347 ----- RESID 19 (P): ----- ----- ----- -0.588 0.160 ----- RESID 20 (Y): 1.989 ----- 1.112 3.057 0.410 ----- RESID 21 (A): -0.609 ----- -0.339 3.253 1.655 ----- RESID 22 (K): -3.279 ----- -1.030 0.175 1.234 ----- RESID 23 (E): -5.246 ----- -0.235 0.408 0.159 ----- RESID 24 (I): 0.161 ----- -0.860 1.171 -0.405 ----- RESID 25 (V): -0.076 ----- -0.947 0.255 0.777 ----- RESID 26 (D): 0.341 ----- -0.221 -0.475 0.133 ----- RESID 27 (S): -1.914 ----- -0.466 0.306 1.397 ----- RESID 28 (S): -6.745 ----- 0.715 2.041 1.142 ----- RESID 29 (S): -2.874 ----- ----- 0.535 0.123 ----- RESID 30 (H): ----- ----- ----- 0.513 ----- ----- RESID 31 (V): 1.866 ----- 0.230 -0.416 -0.040 ----- RESID 32 (A): -1.122 ----- 0.071 1.035 -0.026 ----- RESID 33 (F): 1.022 ----- 0.667 -1.012 -0.844 ----- RESID 34 (Y): 4.433 ----- -1.695 0.499 1.232 ----- RESID 35 (T): -9.004 ----- -0.575 -2.227 -0.695 ----- RESID 36 (F): 0.807 ----- 0.093 1.770 -2.936 ----- RESID 37 (N): 3.179 ----- 0.174 0.040 -1.727 ----- RESID 38 (S): 0.180 ----- ----- ----- -0.089 ----- RESID 39 (S): ----- ----- -0.223 -0.102 -0.616 ----- RESID 40 (Q): -0.934 ----- -0.540 -0.322 0.435 ----- RESID 41 (N): 1.529 ----- -0.353 0.055 -0.264 ----- RESID 42 (E): -5.193 ----- 0.308 -0.657 1.533 ----- RESID 43 (W): 0.324 ----- -0.656 0.299 0.835 ----- RESID 44 (E): -3.319 ----- -0.226 0.325 -1.098 ----- RESID 45 (K): -4.878 ----- 0.280 0.513 0.419 ----- RESID 46 (T): -4.677 ----- -0.555 1.224 1.630 ----- RESID 47 (D): 0.941 ----- -1.230 0.015 -0.401 ----- RESID 48 (V): -2.956 ----- 1.053 0.331 0.435 ----- RESID 49 (E): -1.216 ----- -1.070 0.150 0.228 ----- RESID 50 (G): -1.421 ----- -0.538 0.692 ----- ----- RESID 51 (A): 2.942 ----- -1.534 1.374 -0.542 ----- RESID 52 (F): -2.031 ----- 0.322 -0.144 2.390 ----- RESID 53 (F): -2.848 ----- 0.714 1.190 0.021 ----- RESID 54 (I): -1.420 ----- 0.611 -1.249 -0.397 ----- RESID 55 (Y): -0.915 ----- -4.119 0.736 2.138 ----- RESID 56 (H): -1.036 ----- 1.344 -2.163 -0.073 ----- RESID 57 (R): 3.657 ----- 0.160 0.754 1.723 ----- RESID 58 (N): -6.508 ----- -0.500 -0.399 1.234 ----- RESID 59 (A): -1.195 ----- -1.753 -0.660 0.845 ----- RESID 60 (E): -2.486 ----- ----- -0.416 0.352 ----- RESID 61 (P): ----- ----- ----- -0.233 0.942 ----- RESID 62 (F): 1.288 ----- -0.767 -0.915 -0.517 ----- RESID 63 (H): 2.857 ----- 0.615 0.435 0.878 ----- RESID 64 (S): -2.909 ----- -2.544 -1.730 1.109 ----- RESID 65 (I): 1.999 ----- 0.804 -0.197 -0.072 ----- RESID 66 (F): 1.049 ----- 1.612 -0.437 1.444 ----- RESID 67 (I): 0.194 ----- 0.366 0.032 -0.233 ----- RESID 68 (N): -0.536 ----- 0.137 -0.925 -0.501 ----- RESID 69 (N): -1.474 ----- 0.034 0.070 0.599 ----- RESID 70 (R): -4.323 ----- ----- -1.058 0.752 ----- RESID 73 (T): ----- ----- 1.958 -1.574 2.367 ----- RESID 74 (T): 2.712 ----- 0.667 1.709 -2.455 ----- RESID 75 (S): 1.962 ----- -1.301 0.403 0.694 ----- RESID 76 (F): -5.526 ----- -0.734 0.411 0.752 ----- RESID 77 (V): -1.726 ----- 0.754 0.006 0.359 ----- RESID 78 (E): -1.876 ----- ----- -0.804 0.604 ----- RESID 79 (P): ----- ----- ----- 0.248 -0.101 ----- RESID 80 (I): 0.754 ----- -1.754 -0.360 -1.949 ----- RESID 81 (T): -0.916 ----- -1.111 -0.714 -0.588 ----- RESID 82 (G): 19.014 ----- 2.157 1.379 ----- ----- RESID 83 (S): -2.488 ----- -1.374 -0.950 -0.867 ----- RESID 84 (L): 0.348 ----- -0.662 0.857 0.088 ----- RESID 85 (E): 1.315 ----- -0.613 -0.438 1.274 ----- RESID 86 (L): -3.263 ----- 0.333 0.679 1.670 ----- RESID 87 (Q): 2.206 ----- -0.543 1.370 -1.259 ----- RESID 88 (S): 2.866 ----- 0.966 -0.105 0.316 ----- RESID 89 (Q): 1.526 ----- ----- 0.981 -0.257 ----- RESID 93 (L): ----- ----- -0.519 0.151 0.332 ----- RESID 94 (L): -1.738 ----- 1.357 1.012 -1.987 ----- RESID 95 (Y): -2.902 ----- -1.625 1.768 0.347 ----- RESID 96 (R): -5.203 ----- ----- -1.590 0.268 ----- RESID 99 (R): ----- ----- -0.126 ----- 1.400 ----- RESID 100 (S): 1.078 ----- -0.093 0.154 0.358 ----- RESID 101 (R): 0.337 ----- 0.355 0.263 -2.058 ----- RESID 102 (I): 2.840 ----- 0.646 1.103 -0.445 ----- RESID 103 (R): 5.640 ----- -0.830 0.687 1.548 ----- RESID 104 (G): 20.618 ----- -0.562 2.031 ----- ----- RESID 105 (F): 0.429 ----- 0.342 -1.838 -0.221 ----- RESID 106 (W): 0.127 ----- ----- -0.210 -0.258 ----- RESID 110 (S): ----- ----- -0.799 1.941 1.655 ----- RESID 111 (E): 1.530 ----- 0.386 0.514 -0.661 ----- RESID 112 (E): -1.152 ----- -2.078 -1.011 0.755 ----- RESID 113 (C): -0.433 ----- -0.155 -0.812 0.715 ----- RESID 114 (D): -1.795 ----- -0.270 -0.076 1.098 ----- RESID 115 (R): 0.823 ----- 0.938 0.309 0.647 ----- RESID 116 (I): 1.207 ----- -0.237 -1.823 -1.965 ----- RESID 117 (S): -0.075 ----- -0.248 1.178 -0.180 ----- RESID 118 (G): 20.325 ----- 0.734 0.109 ----- ----- RESID 119 (L): 1.744 ----- 0.528 -0.062 0.454 ----- RESID 120 (V): -0.278 ----- -0.627 0.720 -0.519 ----- RESID 121 (N): -1.989 ----- 0.569 0.394 1.009 ----- RESID 122 (G): 20.969 ----- 0.079 -0.150 ----- ----- RESID 123 (L): -0.557 ----- 0.924 -1.011 -0.115 ----- RESID 124 (L): 2.855 ----- -1.027 -0.866 0.327 ----- RESID 125 (K): 2.372 ----- -0.855 -1.109 0.075 ----- RESID 126 (S): 0.576 ----- 0.493 0.149 -0.056 ----- DATA CS_STAT_INFO N RMS: 4.695 ppm Count: 106 Average Difference: -0.280 +/- 4.709 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 101 Average Difference: 0.180 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 113 Average Difference: -0.057 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 109 Average Difference: -0.168 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 126.466 -2.506 RESID 2 (A): C 177.620 177.620 176.627 0.993 RESID 2 (A): CA 52.910 52.910 51.750 1.160 RESID 2 (A): CB 19.050 19.050 20.077 -1.027 RESID 3 (D): N 119.570 119.570 122.890 -3.320 RESID 3 (D): C 177.150 177.150 176.572 0.578 RESID 3 (D): CA 54.800 54.800 52.716 2.084 RESID 3 (D): CB 41.610 41.610 42.245 -0.635 RESID 4 (E): N 123.110 123.110 120.977 2.133 RESID 4 (E): C 177.710 177.710 178.511 -0.801 RESID 4 (E): CA 58.390 58.390 59.633 -1.243 RESID 4 (E): CB 29.800 29.800 29.657 0.143 RESID 5 (S): N 116.020 116.020 115.694 0.326 RESID 5 (S): CA 60.870 60.870 61.243 -0.373 RESID 5 (S): CB 62.940 62.940 62.769 0.171 RESID 6 (I): N 123.790 123.790 122.554 1.236 RESID 6 (I): C 178.180 178.180 178.460 -0.280 RESID 6 (I): CA 63.670 63.670 63.365 0.304 RESID 6 (I): CB 37.660 37.660 36.708 0.952 RESID 7 (T): N 117.450 117.450 115.891 1.559 RESID 7 (T): C 176.030 176.030 176.715 -0.685 RESID 7 (T): CA 66.370 66.370 66.886 -0.516 RESID 7 (T): CB 68.640 68.640 68.361 0.279 RESID 8 (R): N 120.770 120.770 122.085 -1.315 RESID 8 (R): C 179.040 179.040 178.683 0.357 RESID 8 (R): CA 59.390 59.390 59.559 -0.169 RESID 8 (R): CB 29.990 29.990 30.066 -0.076 RESID 9 (M): N 119.840 119.840 118.212 1.628 RESID 9 (M): C 178.760 178.760 178.452 0.308 RESID 9 (M): CA 58.240 58.240 59.439 -1.199 RESID 9 (M): CB 31.970 31.970 32.252 -0.282 RESID 10 (N): N 120.190 120.190 118.582 1.608 RESID 10 (N): C 176.660 176.660 177.792 -1.132 RESID 10 (N): CA 55.640 55.640 55.991 -0.351 RESID 10 (N): CB 38.310 38.310 38.223 0.087 RESID 11 (L): N 121.490 121.490 121.175 0.315 RESID 11 (L): C 177.690 177.690 177.942 -0.252 RESID 11 (L): CA 57.390 57.390 57.754 -0.364 RESID 11 (L): CB 40.980 40.980 41.494 -0.514 RESID 12 (A): N 120.380 120.380 121.671 -1.291 RESID 12 (A): C 179.910 179.910 179.458 0.452 RESID 12 (A): CA 54.890 54.890 55.112 -0.222 RESID 12 (A): CB 17.560 17.560 17.916 -0.356 RESID 13 (A): N 119.960 119.960 121.068 -1.108 RESID 13 (A): C 179.740 179.740 180.000 -0.260 RESID 13 (A): CA 54.830 54.830 54.640 0.190 RESID 13 (A): CB 17.520 17.520 18.251 -0.731 RESID 14 (I): N 118.040 118.040 119.829 -1.789 RESID 14 (I): C 178.220 178.220 177.778 0.442 RESID 14 (I): CA 64.360 64.360 65.103 -0.743 RESID 14 (I): CB 37.140 37.140 37.312 -0.172 RESID 15 (K): N 118.740 118.740 117.443 1.297 RESID 15 (K): C 177.440 177.440 178.515 -1.075 RESID 15 (K): CA 57.820 57.820 58.573 -0.753 RESID 15 (K): CB 32.890 32.890 31.848 1.042 RESID 16 (K): N 115.750 115.750 119.053 -3.303 RESID 16 (K): C 177.060 177.060 177.496 -0.436 RESID 16 (K): CA 58.560 58.560 58.785 -0.225 RESID 16 (K): CB 32.590 32.590 32.588 0.002 RESID 17 (I): N 115.830 115.830 115.525 0.305 RESID 17 (I): C 175.500 175.500 176.356 -0.856 RESID 17 (I): CA 60.440 60.440 61.618 -1.178 RESID 17 (I): CB 38.960 38.960 39.364 -0.404 RESID 18 (D): N 119.320 119.320 121.640 -2.320 RESID 18 (D): CA 49.740 49.740 50.430 -0.690 RESID 18 (D): CB 40.710 40.710 41.895 -1.185 RESID 19 (P): CA 63.600 63.600 64.091 -0.491 RESID 19 (P): CB 32.010 32.010 31.750 0.260 RESID 20 (Y): N 115.540 115.540 113.122 2.418 RESID 20 (Y): C 175.350 175.350 174.773 0.577 RESID 20 (Y): CA 57.810 57.810 55.187 2.623 RESID 20 (Y): CB 37.140 37.140 36.820 0.320 RESID 21 (A): N 122.720 122.720 122.947 -0.227 RESID 21 (A): C 175.410 175.410 176.178 -0.768 RESID 21 (A): CA 54.330 54.330 51.881 2.449 RESID 21 (A): CB 20.690 20.690 18.899 1.791 RESID 22 (K): N 121.370 121.370 125.082 -3.712 RESID 22 (K): C 175.400 175.400 176.416 -1.016 RESID 22 (K): CA 56.820 56.820 57.292 -0.472 RESID 22 (K): CB 35.860 35.860 34.188 1.672 RESID 23 (E): N 113.820 113.820 115.672 -1.852 RESID 23 (E): C 174.470 174.470 174.254 0.216 RESID 23 (E): CA 55.330 55.330 54.881 0.449 RESID 23 (E): CB 33.040 33.040 32.446 0.594 RESID 24 (I): N 125.650 125.650 121.660 3.990 RESID 24 (I): C 175.360 175.360 176.395 -1.035 RESID 24 (I): CA 62.770 62.770 61.815 0.955 RESID 24 (I): CB 38.610 38.610 39.063 -0.453 RESID 25 (V): N 127.290 127.290 126.011 1.279 RESID 25 (V): C 175.240 175.240 175.852 -0.612 RESID 25 (V): CA 63.620 63.620 63.166 0.454 RESID 25 (V): CB 33.340 33.340 32.932 0.408 RESID 26 (D): N 117.410 117.410 117.449 -0.039 RESID 26 (D): C 174.000 174.000 173.624 0.376 RESID 26 (D): CA 53.030 53.030 53.538 -0.508 RESID 26 (D): CB 44.710 44.710 44.025 0.685 RESID 27 (S): N 115.600 115.600 116.668 -1.068 RESID 27 (S): C 172.420 172.420 172.864 -0.444 RESID 27 (S): CA 57.200 57.200 56.810 0.390 RESID 27 (S): CB 67.230 67.230 65.872 1.358 RESID 28 (S): N 113.820 113.820 118.500 -4.680 RESID 28 (S): C 176.140 176.140 175.465 0.675 RESID 28 (S): CA 57.840 57.840 55.969 1.871 RESID 28 (S): CB 65.830 65.830 65.306 0.524 RESID 29 (S): N 121.670 121.670 123.367 -1.697 RESID 29 (S): CA 61.900 61.900 61.576 0.324 RESID 29 (S): CB 63.720 63.720 63.509 0.211 RESID 30 (H): CA 56.630 56.630 55.808 0.822 RESID 31 (V): N 127.450 127.450 126.044 1.406 RESID 31 (V): C 173.480 173.480 173.394 0.086 RESID 31 (V): CA 60.330 60.330 60.973 -0.643 RESID 31 (V): CB 36.540 36.540 36.474 0.066 RESID 32 (A): N 125.580 125.580 127.553 -1.973 RESID 32 (A): C 175.260 175.260 175.126 0.134 RESID 32 (A): CA 50.810 50.810 49.983 0.828 RESID 32 (A): CB 23.020 23.020 23.220 -0.200 RESID 33 (F): N 123.530 123.530 122.526 1.004 RESID 33 (F): C 174.210 174.210 173.768 0.442 RESID 33 (F): CA 56.050 56.050 54.582 1.468 RESID 33 (F): CB 41.020 41.020 41.158 -0.138 RESID 34 (Y): N 130.040 130.040 127.757 2.283 RESID 34 (Y): C 173.300 173.300 174.544 -1.244 RESID 34 (Y): CA 57.500 57.500 57.015 0.485 RESID 34 (Y): CB 44.150 44.150 43.026 1.124 RESID 35 (T): N 109.080 109.080 117.952 -8.872 RESID 35 (T): C 172.150 172.150 172.495 -0.345 RESID 35 (T): CA 59.670 59.670 61.435 -1.765 RESID 35 (T): CB 70.820 70.820 71.439 -0.619 RESID 36 (F): N 126.090 126.090 125.667 0.423 RESID 36 (F): C 173.570 173.570 173.520 0.050 RESID 36 (F): CA 57.910 57.910 56.255 1.655 RESID 36 (F): CB 38.770 38.770 41.023 -2.253 RESID 37 (N): N 128.500 128.500 125.237 3.263 RESID 37 (N): C 175.280 175.280 175.432 -0.152 RESID 37 (N): CA 51.530 51.530 51.382 0.148 RESID 37 (N): CB 37.730 37.730 38.944 -1.214 RESID 38 (S): N 121.880 121.880 122.900 -1.020 RESID 38 (S): CB 63.050 63.050 63.187 -0.137 RESID 39 (S): C 175.410 175.410 175.562 -0.152 RESID 39 (S): CA 61.020 61.020 61.112 -0.092 RESID 39 (S): CB 62.700 62.700 63.323 -0.623 RESID 40 (Q): N 117.370 117.370 119.486 -2.116 RESID 40 (Q): C 174.910 174.910 175.619 -0.709 RESID 40 (Q): CA 54.800 54.800 54.984 -0.184 RESID 40 (Q): CB 29.810 29.810 29.349 0.461 RESID 41 (N): N 118.400 118.400 116.965 1.435 RESID 41 (N): C 173.240 173.240 173.586 -0.346 RESID 41 (N): CA 54.200 54.200 53.932 0.268 RESID 41 (N): CB 37.640 37.640 37.923 -0.283 RESID 42 (E): N 112.910 112.910 118.296 -5.386 RESID 42 (E): C 174.620 174.620 174.060 0.560 RESID 42 (E): CA 54.110 54.110 55.062 -0.952 RESID 42 (E): CB 34.450 34.450 32.737 1.713 RESID 43 (W): N 123.140 123.140 122.278 0.862 RESID 43 (W): C 175.850 175.850 176.564 -0.714 RESID 43 (W): CA 57.640 57.640 57.359 0.281 RESID 43 (W): CB 31.610 31.610 30.870 0.740 RESID 44 (E): N 120.660 120.660 123.686 -3.026 RESID 44 (E): C 175.030 175.030 175.093 -0.063 RESID 44 (E): CA 55.120 55.120 54.246 0.874 RESID 44 (E): CB 32.110 32.110 32.964 -0.854 RESID 45 (K): N 123.100 123.100 126.007 -2.907 RESID 45 (K): C 176.810 176.810 176.279 0.531 RESID 45 (K): CA 56.960 56.960 55.835 1.125 RESID 45 (K): CB 33.340 33.340 32.487 0.853 RESID 46 (T): N 114.570 114.570 116.616 -2.046 RESID 46 (T): C 174.130 174.130 174.674 -0.544 RESID 46 (T): CA 61.720 61.720 60.690 1.030 RESID 46 (T): CB 71.720 71.720 69.510 2.210 RESID 47 (D): N 118.590 118.590 119.407 -0.817 RESID 47 (D): C 174.390 174.390 175.588 -1.198 RESID 47 (D): CA 53.910 53.910 54.581 -0.671 RESID 47 (D): CB 39.870 39.870 40.383 -0.513 RESID 48 (V): N 118.730 118.730 121.370 -2.640 RESID 48 (V): C 174.840 174.840 173.779 1.061 RESID 48 (V): CA 62.360 62.360 61.638 0.722 RESID 48 (V): CB 32.390 32.390 31.977 0.413 RESID 49 (E): N 127.180 127.180 128.578 -1.398 RESID 49 (E): C 174.140 174.140 175.213 -1.073 RESID 49 (E): CA 55.230 55.230 55.105 0.125 RESID 49 (E): CB 32.870 32.870 32.514 0.356 RESID 50 (G): N 110.640 110.640 112.118 -1.478 RESID 50 (G): C 171.360 171.360 171.895 -0.535 RESID 50 (G): CA 45.720 45.720 45.057 0.663 RESID 51 (A): N 124.800 124.800 121.713 3.087 RESID 51 (A): C 174.220 174.220 175.756 -1.536 RESID 51 (A): CA 52.670 52.670 51.142 1.528 RESID 51 (A): CB 20.270 20.270 20.580 -0.310 RESID 52 (F): N 123.680 123.680 125.709 -2.029 RESID 52 (F): C 173.650 173.650 173.412 0.238 RESID 52 (F): CA 55.920 55.920 56.427 -0.507 RESID 52 (F): CB 43.700 43.700 41.433 2.267 RESID 53 (F): N 123.690 123.690 126.186 -2.496 RESID 53 (F): C 174.760 174.760 174.096 0.664 RESID 53 (F): CA 56.520 56.520 55.669 0.851 RESID 53 (F): CB 43.420 43.420 43.718 -0.298 RESID 54 (I): N 119.970 119.970 121.352 -1.382 RESID 54 (I): C 175.240 175.240 174.719 0.521 RESID 54 (I): CA 59.490 59.490 60.876 -1.386 RESID 54 (I): CB 38.890 38.890 39.526 -0.636 RESID 55 (Y): N 125.670 125.670 126.705 -1.035 RESID 55 (Y): C 170.980 170.980 174.864 -3.884 RESID 55 (Y): CA 55.320 55.320 54.540 0.780 RESID 55 (Y): CB 41.980 41.980 39.853 2.127 RESID 56 (H): N 121.710 121.710 122.846 -1.136 RESID 56 (H): C 175.000 175.000 173.377 1.623 RESID 56 (H): CA 52.730 52.730 54.599 -1.869 RESID 56 (H): CB 33.300 33.300 33.538 -0.238 RESID 57 (R): N 126.870 126.870 124.539 2.331 RESID 57 (R): C 174.770 174.770 173.845 0.925 RESID 57 (R): CA 55.030 55.030 54.846 0.183 RESID 57 (R): CB 35.090 35.090 33.725 1.365 RESID 58 (N): N 115.660 115.660 120.352 -4.692 RESID 58 (N): C 173.540 173.540 174.162 -0.622 RESID 58 (N): CA 52.770 52.770 53.321 -0.551 RESID 58 (N): CB 39.180 39.180 37.496 1.684 RESID 59 (A): N 120.190 120.190 120.974 -0.784 RESID 59 (A): C 173.000 173.000 174.768 -1.768 RESID 59 (A): CA 50.340 50.340 50.880 -0.540 RESID 59 (A): CB 21.880 21.880 21.111 0.769 RESID 60 (E): N 117.270 117.270 119.736 -2.466 RESID 60 (E): CA 54.510 54.510 54.699 -0.189 RESID 60 (E): CB 29.670 29.670 29.418 0.252 RESID 61 (P): CA 62.060 62.060 62.517 -0.457 RESID 61 (P): CB 33.630 33.630 32.425 1.204 RESID 62 (F): N 120.680 120.680 119.306 1.374 RESID 62 (F): C 174.840 174.840 175.589 -0.749 RESID 62 (F): CA 60.780 60.780 61.689 -0.909 RESID 62 (F): CB 39.220 39.220 39.752 -0.532 RESID 63 (H): N 115.820 115.820 112.863 2.957 RESID 63 (H): C 174.540 174.540 174.000 0.540 RESID 63 (H): CA 55.990 55.990 55.553 0.437 RESID 63 (H): CB 34.330 34.330 33.529 0.801 RESID 64 (S): N 114.040 114.040 116.609 -2.569 RESID 64 (S): C 169.620 169.620 172.182 -2.562 RESID 64 (S): CA 55.980 55.980 57.892 -1.912 RESID 64 (S): CB 66.770 66.770 65.707 1.063 RESID 65 (I): N 125.090 125.090 122.874 2.216 RESID 65 (I): C 174.630 174.630 173.879 0.751 RESID 65 (I): CA 60.220 60.220 60.623 -0.403 RESID 65 (I): CB 40.590 40.590 40.318 0.272 RESID 66 (F): N 127.730 127.730 126.307 1.423 RESID 66 (F): C 174.680 174.680 172.978 1.702 RESID 66 (F): CA 55.300 55.300 55.696 -0.396 RESID 66 (F): CB 45.030 45.030 43.033 1.997 RESID 67 (I): N 124.780 124.780 124.318 0.462 RESID 67 (I): C 174.180 174.180 173.682 0.498 RESID 67 (I): CA 59.670 59.670 59.679 -0.009 RESID 67 (I): CB 40.720 40.720 41.642 -0.923 RESID 68 (N): N 124.620 124.620 124.690 -0.070 RESID 68 (N): C 174.260 174.260 173.983 0.277 RESID 68 (N): CA 51.070 51.070 51.905 -0.835 RESID 68 (N): CB 39.000 39.000 39.624 -0.624 RESID 69 (N): N 124.120 124.120 125.531 -1.411 RESID 69 (N): C 175.740 175.740 176.062 -0.322 RESID 69 (N): CA 53.200 53.200 52.859 0.341 RESID 69 (N): CB 39.520 39.520 38.764 0.756 RESID 70 (R): N 123.310 123.310 126.901 -3.591 RESID 70 (R): CA 56.960 56.960 58.996 -2.036 RESID 70 (R): CB 31.060 31.060 30.497 0.563 RESID 73 (T): C 175.310 175.310 173.135 2.175 RESID 73 (T): CA 62.320 62.320 63.665 -1.345 RESID 73 (T): CB 69.070 69.070 67.205 1.865 RESID 74 (T): N 119.010 119.010 116.392 2.618 RESID 74 (T): C 173.810 173.810 173.240 0.570 RESID 74 (T): CA 62.700 62.700 61.103 1.597 RESID 74 (T): CB 69.750 69.750 71.759 -2.009 RESID 75 (S): N 120.750 120.750 119.182 1.568 RESID 75 (S): C 172.250 172.250 173.479 -1.229 RESID 75 (S): CA 58.300 58.300 57.784 0.516 RESID 75 (S): CB 65.290 65.290 64.147 1.143 RESID 76 (F): N 122.090 122.090 127.677 -5.587 RESID 76 (F): C 172.040 172.040 172.757 -0.717 RESID 76 (F): CA 57.780 57.780 57.419 0.361 RESID 76 (F): CB 43.300 43.300 41.841 1.459 RESID 77 (V): N 124.490 124.490 126.101 -1.611 RESID 77 (V): C 174.390 174.390 174.305 0.085 RESID 77 (V): CA 59.740 59.740 60.593 -0.853 RESID 77 (V): CB 35.610 35.610 35.022 0.588 RESID 78 (E): N 125.760 125.760 125.969 -0.209 RESID 78 (E): CA 52.120 52.120 52.909 -0.789 RESID 78 (E): CB 33.790 33.790 33.270 0.520 RESID 79 (P): CA 62.770 62.770 62.390 0.380 RESID 79 (P): CB 32.560 32.560 32.507 0.053 RESID 80 (I): N 123.190 123.190 123.087 0.103 RESID 80 (I): C 174.250 174.250 176.194 -1.944 RESID 80 (I): CA 61.420 61.420 61.200 0.220 RESID 80 (I): CB 36.640 36.640 37.776 -1.136 RESID 81 (T): N 115.840 115.840 117.698 -1.858 RESID 81 (T): C 174.140 174.140 175.712 -1.572 RESID 81 (T): CA 59.500 59.500 60.727 -1.227 RESID 81 (T): CB 71.030 71.030 71.002 0.028 RESID 82 (G): N 128.890 128.890 110.016 18.874 RESID 82 (G): C 176.630 176.630 174.581 2.049 RESID 82 (G): CA 46.420 46.420 45.129 1.292 RESID 83 (S): N 113.780 113.780 115.711 -1.931 RESID 83 (S): C 173.410 173.410 174.696 -1.286 RESID 83 (S): CA 57.840 57.840 58.092 -0.252 RESID 83 (S): CB 63.480 63.480 63.897 -0.416 RESID 84 (L): N 123.770 123.770 123.588 0.182 RESID 84 (L): C 175.350 175.350 176.104 -0.754 RESID 84 (L): CA 56.130 56.130 55.278 0.852 RESID 84 (L): CB 42.690 42.690 42.569 0.120 RESID 85 (E): N 124.380 124.380 123.109 1.271 RESID 85 (E): C 174.280 174.280 174.839 -0.559 RESID 85 (E): CA 54.870 54.870 55.245 -0.375 RESID 85 (E): CB 33.420 33.420 32.340 1.080 RESID 86 (L): N 121.400 121.400 124.764 -3.364 RESID 86 (L): C 177.240 177.240 176.927 0.313 RESID 86 (L): CA 54.490 54.490 53.853 0.637 RESID 86 (L): CB 46.120 46.120 44.403 1.717 RESID 87 (Q): N 121.690 121.690 119.775 1.915 RESID 87 (Q): C 173.460 173.460 174.061 -0.601 RESID 87 (Q): CA 56.080 56.080 54.619 1.461 RESID 87 (Q): CB 31.770 31.770 33.171 -1.401 RESID 88 (S): N 120.000 120.000 117.506 2.494 RESID 88 (S): C 174.930 174.930 173.739 1.191 RESID 88 (S): CA 57.540 57.540 57.694 -0.154 RESID 88 (S): CB 63.750 63.750 63.074 0.676 RESID 89 (Q): N 129.170 129.170 127.144 2.026 RESID 89 (Q): CA 53.620 53.620 52.592 1.028 RESID 89 (Q): CB 29.500 29.500 29.690 -0.190 RESID 93 (L): C 173.810 173.810 174.785 -0.975 RESID 93 (L): CA 53.890 53.890 54.153 -0.263 RESID 93 (L): CB 45.790 45.790 45.586 0.204 RESID 94 (L): N 125.950 125.950 128.008 -2.058 RESID 94 (L): C 175.680 175.680 174.339 1.341 RESID 94 (L): CA 54.970 54.970 54.072 0.898 RESID 94 (L): CB 44.280 44.280 46.359 -2.079 RESID 95 (Y): N 118.250 118.250 121.374 -3.124 RESID 95 (Y): C 171.830 171.830 173.444 -1.614 RESID 95 (Y): CA 57.120 57.120 55.706 1.413 RESID 95 (Y): CB 41.610 41.610 41.577 0.033 RESID 96 (R): N 114.570 114.570 119.852 -5.282 RESID 96 (R): CA 53.200 53.200 54.910 -1.710 RESID 96 (R): CB 32.980 32.980 33.137 -0.157 RESID 99 (R): C 175.470 175.470 175.615 -0.145 RESID 99 (R): CB 29.380 29.380 28.580 0.800 RESID 100 (S): N 110.460 110.460 111.558 -1.098 RESID 100 (S): C 173.620 173.620 173.578 0.042 RESID 100 (S): CA 59.570 59.570 59.671 -0.101 RESID 100 (S): CB 62.640 62.640 62.541 0.099 RESID 101 (R): N 119.500 119.500 119.500 0.000 RESID 101 (R): C 174.900 174.900 174.637 0.263 RESID 101 (R): CA 55.510 55.510 55.649 -0.139 RESID 101 (R): CB 30.470 30.470 31.906 -1.436 RESID 102 (I): N 124.730 124.730 123.464 1.266 RESID 102 (I): C 175.360 175.360 174.692 0.668 RESID 102 (I): CA 61.670 61.670 60.586 1.084 RESID 102 (I): CB 38.730 38.730 39.109 -0.379 RESID 103 (R): N 130.770 130.770 125.673 5.097 RESID 103 (R): C 173.480 173.480 174.642 -1.162 RESID 103 (R): CA 54.830 54.830 54.388 0.442 RESID 103 (R): CB 36.290 36.290 34.915 1.375 RESID 104 (G): N 128.260 128.260 108.477 19.783 RESID 104 (G): C 170.890 170.890 172.029 -1.139 RESID 104 (G): CA 46.440 46.440 44.561 1.879 RESID 105 (F): N 118.120 118.120 118.304 -0.184 RESID 105 (F): C 173.920 173.920 173.511 0.409 RESID 105 (F): CA 54.660 54.660 56.910 -2.251 RESID 105 (F): CB 43.220 43.220 44.072 -0.851 RESID 106 (W): N 124.290 124.290 123.483 0.807 RESID 106 (W): CA 56.410 56.410 56.166 0.244 RESID 106 (W): CB 31.880 31.880 31.924 -0.044 RESID 110 (S): C 175.240 175.240 176.034 -0.794 RESID 110 (S): CA 62.920 62.920 61.004 1.916 RESID 110 (S): CB 64.980 64.980 63.236 1.744 RESID 111 (E): N 122.310 122.310 120.520 1.790 RESID 111 (E): C 179.150 179.150 178.538 0.612 RESID 111 (E): CA 59.540 59.540 59.158 0.382 RESID 111 (E): CB 28.570 28.570 29.125 -0.555 RESID 112 (E): N 118.920 118.920 120.247 -1.327 RESID 112 (E): C 176.360 176.360 178.052 -1.692 RESID 112 (E): CA 58.080 58.080 59.416 -1.336 RESID 112 (E): CB 30.240 30.240 29.436 0.804 RESID 113 (C): N 117.090 117.090 117.440 -0.350 RESID 113 (C): C 176.110 176.110 176.117 -0.007 RESID 113 (C): CA 61.500 61.500 62.509 -1.009 RESID 113 (C): CB 26.800 26.800 26.643 0.157 RESID 114 (D): N 118.820 118.820 121.252 -2.432 RESID 114 (D): C 178.460 178.460 178.033 0.427 RESID 114 (D): CA 57.340 57.340 57.055 0.285 RESID 114 (D): CB 41.070 41.070 40.636 0.434 RESID 115 (R): N 120.870 120.870 119.555 1.315 RESID 115 (R): C 179.440 179.440 178.601 0.839 RESID 115 (R): CA 59.650 59.650 59.364 0.286 RESID 115 (R): CB 30.700 30.700 30.035 0.665 RESID 116 (I): N 119.500 119.500 118.578 0.922 RESID 116 (I): C 177.680 177.680 177.860 -0.180 RESID 116 (I): CA 61.940 61.940 63.822 -1.882 RESID 116 (I): CB 34.720 34.720 36.633 -1.913 RESID 117 (S): N 115.890 115.890 115.922 -0.032 RESID 117 (S): C 176.720 176.720 176.794 -0.074 RESID 117 (S): CA 62.630 62.630 61.542 1.088 RESID 117 (S): CB 62.660 62.660 62.848 -0.188 RESID 118 (G): N 130.780 130.780 110.691 20.089 RESID 118 (G): C 176.570 176.570 175.867 0.703 RESID 118 (G): CA 47.090 47.090 47.028 0.062 RESID 119 (L): N 124.450 124.450 122.488 1.962 RESID 119 (L): C 179.470 179.470 179.011 0.459 RESID 119 (L): CA 57.810 57.810 57.835 -0.025 RESID 119 (L): CB 42.310 42.310 41.797 0.513 RESID 120 (V): N 119.140 119.140 119.317 -0.177 RESID 120 (V): C 177.380 177.380 178.262 -0.882 RESID 120 (V): CA 67.430 67.430 66.317 1.113 RESID 120 (V): CB 30.870 30.870 30.761 0.109 RESID 121 (N): N 116.650 116.650 118.399 -1.749 RESID 121 (N): C 178.330 178.330 177.937 0.393 RESID 121 (N): CA 56.670 56.670 56.239 0.431 RESID 121 (N): CB 38.560 38.560 37.782 0.778 RESID 122 (G): N 129.450 129.450 108.623 20.827 RESID 122 (G): C 176.190 176.190 176.039 0.151 RESID 122 (G): CA 46.780 46.780 46.850 -0.070 RESID 123 (L): N 121.510 121.510 122.041 -0.531 RESID 123 (L): C 179.060 179.060 179.391 -0.331 RESID 123 (L): CA 56.390 56.390 57.352 -0.962 RESID 123 (L): CB 41.590 41.590 41.576 0.014 RESID 124 (L): N 119.080 119.080 117.073 2.007 RESID 124 (L): C 177.880 177.880 178.318 -0.438 RESID 124 (L): CA 56.280 56.280 57.341 -1.061 RESID 124 (L): CB 42.300 42.300 41.812 0.488 RESID 125 (K): N 118.600 118.600 114.631 3.969 RESID 125 (K): C 176.540 176.540 176.976 -0.436 RESID 125 (K): CA 56.470 56.470 56.545 -0.075 RESID 125 (K): CB 32.730 32.730 32.960 -0.230 RESID 126 (S): N 116.570 116.570 115.437 1.133 RESID 126 (S): C 173.590 173.590 173.989 -0.399 RESID 126 (S): CA 58.550 58.550 57.340 1.210 RESID 126 (S): CB 63.880 63.880 64.909 -1.029 N HA C CA CB H RESID 3 (D): -3.320 ----- 0.578 2.084 -0.635 ----- RESID 4 (E): 2.133 ----- -0.801 -1.243 0.143 ----- RESID 5 (S): 0.326 ----- ----- -0.373 0.171 ----- RESID 6 (I): 1.236 ----- -0.280 0.304 0.952 ----- RESID 7 (T): 1.559 ----- -0.685 -0.516 0.279 ----- RESID 8 (R): -1.315 ----- 0.357 -0.169 -0.076 ----- RESID 9 (M): 1.628 ----- 0.308 -1.199 -0.282 ----- RESID 10 (N): 1.608 ----- -1.132 -0.351 0.087 ----- RESID 11 (L): 0.315 ----- -0.252 -0.364 -0.514 ----- RESID 12 (A): -1.291 ----- 0.452 -0.222 -0.356 ----- RESID 13 (A): -1.108 ----- -0.260 0.190 -0.731 ----- RESID 14 (I): -1.789 ----- 0.442 -0.743 -0.172 ----- RESID 15 (K): 1.297 ----- -1.075 -0.753 1.042 ----- RESID 16 (K): -3.303 ----- -0.436 -0.225 0.002 ----- RESID 17 (I): 0.305 ----- -0.856 -1.178 -0.404 ----- RESID 18 (D): -2.320 ----- ----- -0.690 -1.185 ----- RESID 19 (P): ----- ----- ----- -0.491 0.260 ----- RESID 20 (Y): 2.418 ----- 0.577 2.623 0.320 ----- RESID 21 (A): -0.227 ----- -0.768 2.449 1.791 ----- RESID 22 (K): -3.712 ----- -1.016 -0.472 1.672 ----- RESID 23 (E): -1.852 ----- 0.216 0.449 0.594 ----- RESID 24 (I): 3.990 ----- -1.035 0.955 -0.453 ----- RESID 25 (V): 1.279 ----- -0.612 0.454 0.408 ----- RESID 26 (D): -0.039 ----- 0.376 -0.508 0.685 ----- RESID 27 (S): -1.068 ----- -0.444 0.390 1.358 ----- RESID 28 (S): -4.680 ----- 0.675 1.871 0.524 ----- RESID 29 (S): -1.697 ----- ----- 0.324 0.211 ----- RESID 30 (H): ----- ----- ----- 0.822 ----- ----- RESID 31 (V): 1.406 ----- 0.086 -0.643 0.066 ----- RESID 32 (A): -1.973 ----- 0.134 0.828 -0.200 ----- RESID 33 (F): 1.004 ----- 0.442 1.468 -0.138 ----- RESID 34 (Y): 2.283 ----- -1.244 0.485 1.124 ----- RESID 35 (T): -8.872 ----- -0.345 -1.765 -0.619 ----- RESID 36 (F): 0.423 ----- 0.050 1.655 -2.253 ----- RESID 37 (N): 3.263 ----- -0.152 0.148 -1.214 ----- RESID 38 (S): -1.020 ----- ----- ----- -0.137 ----- RESID 39 (S): ----- ----- -0.152 -0.092 -0.623 ----- RESID 40 (Q): -2.116 ----- -0.709 -0.184 0.461 ----- RESID 41 (N): 1.435 ----- -0.346 0.268 -0.283 ----- RESID 42 (E): -5.386 ----- 0.560 -0.952 1.713 ----- RESID 43 (W): 0.862 ----- -0.714 0.281 0.740 ----- RESID 44 (E): -3.026 ----- -0.063 0.874 -0.854 ----- RESID 45 (K): -2.907 ----- 0.531 1.125 0.853 ----- RESID 46 (T): -2.046 ----- -0.544 1.030 2.210 ----- RESID 47 (D): -0.817 ----- -1.198 -0.671 -0.513 ----- RESID 48 (V): -2.640 ----- 1.061 0.722 0.413 ----- RESID 49 (E): -1.398 ----- -1.073 0.125 0.356 ----- RESID 50 (G): -1.478 ----- -0.535 0.663 ----- ----- RESID 51 (A): 3.087 ----- -1.536 1.528 -0.310 ----- RESID 52 (F): -2.029 ----- 0.238 -0.507 2.267 ----- RESID 53 (F): -2.496 ----- 0.664 0.851 -0.298 ----- RESID 54 (I): -1.382 ----- 0.521 -1.386 -0.636 ----- RESID 55 (Y): -1.035 ----- -3.884 0.780 2.127 ----- RESID 56 (H): -1.136 ----- 1.623 -1.869 -0.238 ----- RESID 57 (R): 2.331 ----- 0.925 0.183 1.365 ----- RESID 58 (N): -4.692 ----- -0.622 -0.551 1.684 ----- RESID 59 (A): -0.784 ----- -1.768 -0.540 0.769 ----- RESID 60 (E): -2.466 ----- ----- -0.189 0.252 ----- RESID 61 (P): ----- ----- ----- -0.457 1.204 ----- RESID 62 (F): 1.374 ----- -0.749 -0.909 -0.532 ----- RESID 63 (H): 2.957 ----- 0.540 0.437 0.801 ----- RESID 64 (S): -2.569 ----- -2.562 -1.912 1.063 ----- RESID 65 (I): 2.216 ----- 0.751 -0.403 0.272 ----- RESID 66 (F): 1.423 ----- 1.702 -0.396 1.997 ----- RESID 67 (I): 0.462 ----- 0.498 -0.009 -0.923 ----- RESID 68 (N): -0.070 ----- 0.277 -0.835 -0.624 ----- RESID 69 (N): -1.411 ----- -0.322 0.341 0.756 ----- RESID 70 (R): -3.591 ----- ----- -2.036 0.563 ----- RESID 73 (T): ----- ----- 2.175 -1.345 1.865 ----- RESID 74 (T): 2.618 ----- 0.570 1.597 -2.009 ----- RESID 75 (S): 1.568 ----- -1.229 0.516 1.143 ----- RESID 76 (F): -5.587 ----- -0.717 0.361 1.459 ----- RESID 77 (V): -1.611 ----- 0.085 -0.853 0.588 ----- RESID 78 (E): -0.209 ----- ----- -0.789 0.520 ----- RESID 79 (P): ----- ----- ----- 0.380 0.053 ----- RESID 80 (I): 0.103 ----- -1.944 0.220 -1.136 ----- RESID 81 (T): -1.858 ----- -1.572 -1.227 0.028 ----- RESID 82 (G): 18.874 ----- 2.049 1.292 ----- ----- RESID 83 (S): -1.931 ----- -1.286 -0.252 -0.416 ----- RESID 84 (L): 0.182 ----- -0.754 0.852 0.120 ----- RESID 85 (E): 1.271 ----- -0.559 -0.375 1.080 ----- RESID 86 (L): -3.364 ----- 0.313 0.637 1.717 ----- RESID 87 (Q): 1.915 ----- -0.601 1.461 -1.401 ----- RESID 88 (S): 2.494 ----- 1.191 -0.154 0.676 ----- RESID 89 (Q): 2.026 ----- ----- 1.028 -0.190 ----- RESID 93 (L): ----- ----- -0.975 -0.263 0.204 ----- RESID 94 (L): -2.058 ----- 1.341 0.898 -2.079 ----- RESID 95 (Y): -3.124 ----- -1.614 1.413 0.033 ----- RESID 96 (R): -5.282 ----- ----- -1.710 -0.157 ----- RESID 99 (R): ----- ----- -0.145 ----- 0.800 ----- RESID 100 (S): -1.098 ----- 0.042 -0.101 0.099 ----- RESID 101 (R): 0.000 ----- 0.263 -0.139 -1.436 ----- RESID 102 (I): 1.266 ----- 0.668 1.084 -0.379 ----- RESID 103 (R): 5.097 ----- -1.162 0.442 1.375 ----- RESID 104 (G): 19.783 ----- -1.139 1.879 ----- ----- RESID 105 (F): -0.184 ----- 0.409 -2.251 -0.851 ----- RESID 106 (W): 0.807 ----- ----- 0.244 -0.044 ----- RESID 110 (S): ----- ----- -0.794 1.916 1.744 ----- RESID 111 (E): 1.790 ----- 0.612 0.382 -0.555 ----- RESID 112 (E): -1.327 ----- -1.692 -1.336 0.804 ----- RESID 113 (C): -0.350 ----- -0.007 -1.009 0.157 ----- RESID 114 (D): -2.432 ----- 0.427 0.285 0.434 ----- RESID 115 (R): 1.315 ----- 0.839 0.286 0.665 ----- RESID 116 (I): 0.922 ----- -0.180 -1.882 -1.913 ----- RESID 117 (S): -0.032 ----- -0.074 1.088 -0.188 ----- RESID 118 (G): 20.089 ----- 0.703 0.062 ----- ----- RESID 119 (L): 1.962 ----- 0.459 -0.025 0.513 ----- RESID 120 (V): -0.177 ----- -0.882 1.113 0.109 ----- RESID 121 (N): -1.749 ----- 0.393 0.431 0.778 ----- RESID 122 (G): 20.827 ----- 0.151 -0.070 ----- ----- RESID 123 (L): -0.531 ----- -0.331 -0.962 0.014 ----- RESID 124 (L): 2.007 ----- -0.438 -1.061 0.488 ----- RESID 125 (K): 3.969 ----- -0.436 -0.075 -0.230 ----- RESID 126 (S): 1.133 ----- -0.399 1.210 -1.029 ----- DATA CS_STAT_INFO N RMS: 4.524 ppm Count: 106 Average Difference: -0.322 +/- 4.534 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 101 Average Difference: 0.186 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 113 Average Difference: -0.064 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 109 Average Difference: -0.191 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 125.231 -1.271 RESID 2 (A): C 177.620 177.620 177.226 0.394 RESID 2 (A): CA 52.910 52.910 51.976 0.934 RESID 2 (A): CB 19.050 19.050 19.431 -0.381 RESID 3 (D): N 119.570 119.570 122.412 -2.842 RESID 3 (D): C 177.150 177.150 177.770 -0.620 RESID 3 (D): CA 54.800 54.800 53.260 1.540 RESID 3 (D): CB 41.610 41.610 42.454 -0.844 RESID 4 (E): N 123.110 123.110 121.609 1.501 RESID 4 (E): C 177.710 177.710 178.175 -0.465 RESID 4 (E): CA 58.390 58.390 59.267 -0.877 RESID 4 (E): CB 29.800 29.800 29.518 0.282 RESID 5 (S): N 116.020 116.020 115.678 0.342 RESID 5 (S): CA 60.870 60.870 61.188 -0.318 RESID 5 (S): CB 62.940 62.940 62.579 0.361 RESID 6 (I): N 123.790 123.790 122.472 1.318 RESID 6 (I): C 178.180 178.180 178.313 -0.133 RESID 6 (I): CA 63.670 63.670 62.827 0.843 RESID 6 (I): CB 37.660 37.660 36.400 1.260 RESID 7 (T): N 117.450 117.450 116.406 1.044 RESID 7 (T): C 176.030 176.030 176.492 -0.462 RESID 7 (T): CA 66.370 66.370 66.746 -0.376 RESID 7 (T): CB 68.640 68.640 68.290 0.350 RESID 8 (R): N 120.770 120.770 122.090 -1.320 RESID 8 (R): C 179.040 179.040 178.522 0.518 RESID 8 (R): CA 59.390 59.390 58.870 0.520 RESID 8 (R): CB 29.990 29.990 29.759 0.231 RESID 9 (M): N 119.840 119.840 118.467 1.373 RESID 9 (M): C 178.760 178.760 178.448 0.312 RESID 9 (M): CA 58.240 58.240 59.578 -1.338 RESID 9 (M): CB 31.970 31.970 32.142 -0.172 RESID 10 (N): N 120.190 120.190 118.673 1.517 RESID 10 (N): C 176.660 176.660 177.773 -1.113 RESID 10 (N): CA 55.640 55.640 56.007 -0.367 RESID 10 (N): CB 38.310 38.310 38.204 0.106 RESID 11 (L): N 121.490 121.490 121.187 0.303 RESID 11 (L): C 177.690 177.690 177.944 -0.254 RESID 11 (L): CA 57.390 57.390 57.824 -0.434 RESID 11 (L): CB 40.980 40.980 41.514 -0.534 RESID 12 (A): N 120.380 120.380 121.580 -1.200 RESID 12 (A): C 179.910 179.910 179.461 0.449 RESID 12 (A): CA 54.890 54.890 55.107 -0.217 RESID 12 (A): CB 17.560 17.560 17.929 -0.369 RESID 13 (A): N 119.960 119.960 121.036 -1.076 RESID 13 (A): C 179.740 179.740 179.990 -0.250 RESID 13 (A): CA 54.830 54.830 54.626 0.204 RESID 13 (A): CB 17.520 17.520 18.254 -0.734 RESID 14 (I): N 118.040 118.040 119.895 -1.855 RESID 14 (I): C 178.220 178.220 177.763 0.457 RESID 14 (I): CA 64.360 64.360 65.132 -0.772 RESID 14 (I): CB 37.140 37.140 37.304 -0.164 RESID 15 (K): N 118.740 118.740 117.769 0.971 RESID 15 (K): C 177.440 177.440 178.832 -1.392 RESID 15 (K): CA 57.820 57.820 58.731 -0.911 RESID 15 (K): CB 32.890 32.890 31.909 0.981 RESID 16 (K): N 115.750 115.750 118.452 -2.702 RESID 16 (K): C 177.060 177.060 177.789 -0.729 RESID 16 (K): CA 58.560 58.560 58.716 -0.156 RESID 16 (K): CB 32.590 32.590 32.417 0.173 RESID 17 (I): N 115.830 115.830 116.302 -0.472 RESID 17 (I): C 175.500 175.500 176.511 -1.011 RESID 17 (I): CA 60.440 60.440 61.428 -0.988 RESID 17 (I): CB 38.960 38.960 39.307 -0.347 RESID 18 (D): N 119.320 119.320 122.092 -2.772 RESID 18 (D): CA 49.740 49.740 50.478 -0.738 RESID 18 (D): CB 40.710 40.710 41.919 -1.209 RESID 19 (P): CA 63.600 63.600 64.072 -0.472 RESID 19 (P): CB 32.010 32.010 31.789 0.221 RESID 20 (Y): N 115.540 115.540 113.004 2.536 RESID 20 (Y): C 175.350 175.350 174.675 0.675 RESID 20 (Y): CA 57.810 57.810 54.916 2.894 RESID 20 (Y): CB 37.140 37.140 37.005 0.135 RESID 21 (A): N 122.720 122.720 123.747 -1.027 RESID 21 (A): C 175.410 175.410 175.885 -0.475 RESID 21 (A): CA 54.330 54.330 51.134 3.196 RESID 21 (A): CB 20.690 20.690 18.873 1.817 RESID 22 (K): N 121.370 121.370 124.700 -3.330 RESID 22 (K): C 175.400 175.400 176.342 -0.942 RESID 22 (K): CA 56.820 56.820 56.809 0.011 RESID 22 (K): CB 35.860 35.860 33.998 1.862 RESID 23 (E): N 113.820 113.820 116.932 -3.112 RESID 23 (E): C 174.470 174.470 174.606 -0.136 RESID 23 (E): CA 55.330 55.330 54.941 0.390 RESID 23 (E): CB 33.040 33.040 32.951 0.089 RESID 24 (I): N 125.650 125.650 121.817 3.833 RESID 24 (I): C 175.360 175.360 176.543 -1.183 RESID 24 (I): CA 62.770 62.770 61.686 1.084 RESID 24 (I): CB 38.610 38.610 39.229 -0.619 RESID 25 (V): N 127.290 127.290 126.147 1.143 RESID 25 (V): C 175.240 175.240 176.037 -0.797 RESID 25 (V): CA 63.620 63.620 64.106 -0.486 RESID 25 (V): CB 33.340 33.340 32.884 0.456 RESID 26 (D): N 117.410 117.410 117.249 0.161 RESID 26 (D): C 174.000 174.000 173.522 0.478 RESID 26 (D): CA 53.030 53.030 53.175 -0.145 RESID 26 (D): CB 44.710 44.710 44.481 0.229 RESID 27 (S): N 115.600 115.600 117.004 -1.404 RESID 27 (S): C 172.420 172.420 172.979 -0.559 RESID 27 (S): CA 57.200 57.200 56.781 0.419 RESID 27 (S): CB 67.230 67.230 65.862 1.369 RESID 28 (S): N 113.820 113.820 118.919 -5.099 RESID 28 (S): C 176.140 176.140 175.273 0.867 RESID 28 (S): CA 57.840 57.840 56.026 1.814 RESID 28 (S): CB 65.830 65.830 65.229 0.601 RESID 29 (S): N 121.670 121.670 123.273 -1.603 RESID 29 (S): CA 61.900 61.900 61.325 0.575 RESID 29 (S): CB 63.720 63.720 63.590 0.130 RESID 30 (H): CA 56.630 56.630 56.018 0.612 RESID 31 (V): N 127.450 127.450 125.836 1.614 RESID 31 (V): C 173.480 173.480 173.173 0.307 RESID 31 (V): CA 60.330 60.330 60.688 -0.358 RESID 31 (V): CB 36.540 36.540 36.533 0.007 RESID 32 (A): N 125.580 125.580 126.640 -1.060 RESID 32 (A): C 175.260 175.260 175.180 0.080 RESID 32 (A): CA 50.810 50.810 49.762 1.048 RESID 32 (A): CB 23.020 23.020 23.031 -0.011 RESID 33 (F): N 123.530 123.530 122.453 1.077 RESID 33 (F): C 174.210 174.210 173.533 0.677 RESID 33 (F): CA 56.050 56.050 57.111 -1.062 RESID 33 (F): CB 41.020 41.020 41.930 -0.910 RESID 34 (Y): N 130.040 130.040 125.630 4.410 RESID 34 (Y): C 173.300 173.300 175.120 -1.820 RESID 34 (Y): CA 57.500 57.500 56.967 0.534 RESID 34 (Y): CB 44.150 44.150 42.775 1.375 RESID 35 (T): N 109.080 109.080 118.194 -9.114 RESID 35 (T): C 172.150 172.150 172.766 -0.616 RESID 35 (T): CA 59.670 59.670 61.892 -2.222 RESID 35 (T): CB 70.820 70.820 71.510 -0.690 RESID 36 (F): N 126.090 126.090 125.375 0.715 RESID 36 (F): C 173.570 173.570 173.603 -0.033 RESID 36 (F): CA 57.910 57.910 56.323 1.587 RESID 36 (F): CB 38.770 38.770 41.656 -2.886 RESID 37 (N): N 128.500 128.500 124.992 3.508 RESID 37 (N): C 175.280 175.280 175.552 -0.272 RESID 37 (N): CA 51.530 51.530 51.216 0.314 RESID 37 (N): CB 37.730 37.730 39.251 -1.521 RESID 38 (S): N 121.880 121.880 122.437 -0.557 RESID 38 (S): CB 63.050 63.050 63.139 -0.089 RESID 39 (S): C 175.410 175.410 176.228 -0.818 RESID 39 (S): CA 61.020 61.020 60.610 0.410 RESID 39 (S): CB 62.700 62.700 63.311 -0.611 RESID 40 (Q): N 117.370 117.370 119.476 -2.106 RESID 40 (Q): C 174.910 174.910 175.863 -0.953 RESID 40 (Q): CA 54.800 54.800 55.542 -0.742 RESID 40 (Q): CB 29.810 29.810 29.551 0.259 RESID 41 (N): N 118.400 118.400 116.172 2.228 RESID 41 (N): C 173.240 173.240 173.448 -0.208 RESID 41 (N): CA 54.200 54.200 54.154 0.046 RESID 41 (N): CB 37.640 37.640 37.677 -0.037 RESID 42 (E): N 112.910 112.910 115.951 -3.041 RESID 42 (E): C 174.620 174.620 174.354 0.266 RESID 42 (E): CA 54.110 54.110 54.981 -0.871 RESID 42 (E): CB 34.450 34.450 33.588 0.862 RESID 43 (W): N 123.140 123.140 121.003 2.137 RESID 43 (W): C 175.850 175.850 176.680 -0.830 RESID 43 (W): CA 57.640 57.640 56.981 0.659 RESID 43 (W): CB 31.610 31.610 31.007 0.603 RESID 44 (E): N 120.660 120.660 124.004 -3.344 RESID 44 (E): C 175.030 175.030 175.236 -0.206 RESID 44 (E): CA 55.120 55.120 54.758 0.362 RESID 44 (E): CB 32.110 32.110 33.273 -1.163 RESID 45 (K): N 123.100 123.100 127.484 -4.384 RESID 45 (K): C 176.810 176.810 176.667 0.143 RESID 45 (K): CA 56.960 56.960 56.469 0.491 RESID 45 (K): CB 33.340 33.340 32.960 0.380 RESID 46 (T): N 114.570 114.570 118.597 -4.027 RESID 46 (T): C 174.130 174.130 174.721 -0.591 RESID 46 (T): CA 61.720 61.720 60.453 1.267 RESID 46 (T): CB 71.720 71.720 70.149 1.571 RESID 47 (D): N 118.590 118.590 117.903 0.687 RESID 47 (D): C 174.390 174.390 175.667 -1.277 RESID 47 (D): CA 53.910 53.910 53.853 0.057 RESID 47 (D): CB 39.870 39.870 40.255 -0.385 RESID 48 (V): N 118.730 118.730 121.799 -3.069 RESID 48 (V): C 174.840 174.840 173.768 1.072 RESID 48 (V): CA 62.360 62.360 62.003 0.357 RESID 48 (V): CB 32.390 32.390 31.902 0.488 RESID 49 (E): N 127.180 127.180 128.529 -1.349 RESID 49 (E): C 174.140 174.140 175.222 -1.082 RESID 49 (E): CA 55.230 55.230 55.112 0.118 RESID 49 (E): CB 32.870 32.870 32.592 0.278 RESID 50 (G): N 110.640 110.640 112.130 -1.490 RESID 50 (G): C 171.360 171.360 171.898 -0.538 RESID 50 (G): CA 45.720 45.720 45.059 0.662 RESID 51 (A): N 124.800 124.800 121.826 2.974 RESID 51 (A): C 174.220 174.220 175.752 -1.532 RESID 51 (A): CA 52.670 52.670 51.238 1.432 RESID 51 (A): CB 20.270 20.270 20.834 -0.564 RESID 52 (F): N 123.680 123.680 125.393 -1.713 RESID 52 (F): C 173.650 173.650 173.406 0.244 RESID 52 (F): CA 55.920 55.920 56.406 -0.486 RESID 52 (F): CB 43.700 43.700 41.447 2.253 RESID 53 (F): N 123.690 123.690 126.140 -2.450 RESID 53 (F): C 174.760 174.760 174.072 0.688 RESID 53 (F): CA 56.520 56.520 55.655 0.865 RESID 53 (F): CB 43.420 43.420 43.725 -0.305 RESID 54 (I): N 119.970 119.970 121.389 -1.419 RESID 54 (I): C 175.240 175.240 174.734 0.506 RESID 54 (I): CA 59.490 59.490 60.866 -1.376 RESID 54 (I): CB 38.890 38.890 39.526 -0.636 RESID 55 (Y): N 125.670 125.670 126.840 -1.170 RESID 55 (Y): C 170.980 170.980 174.847 -3.867 RESID 55 (Y): CA 55.320 55.320 54.543 0.777 RESID 55 (Y): CB 41.980 41.980 39.796 2.184 RESID 56 (H): N 121.710 121.710 123.225 -1.515 RESID 56 (H): C 175.000 175.000 173.457 1.543 RESID 56 (H): CA 52.730 52.730 54.816 -2.086 RESID 56 (H): CB 33.300 33.300 33.580 -0.280 RESID 57 (R): N 126.870 126.870 123.525 3.345 RESID 57 (R): C 174.770 174.770 174.536 0.234 RESID 57 (R): CA 55.030 55.030 54.152 0.878 RESID 57 (R): CB 35.090 35.090 33.424 1.666 RESID 58 (N): N 115.660 115.660 121.838 -6.178 RESID 58 (N): C 173.540 173.540 174.031 -0.491 RESID 58 (N): CA 52.770 52.770 53.166 -0.396 RESID 58 (N): CB 39.180 39.180 37.920 1.260 RESID 59 (A): N 120.190 120.190 121.088 -0.898 RESID 59 (A): C 173.000 173.000 174.500 -1.500 RESID 59 (A): CA 50.340 50.340 50.755 -0.415 RESID 59 (A): CB 21.880 21.880 21.161 0.719 RESID 60 (E): N 117.270 117.270 119.999 -2.729 RESID 60 (E): CA 54.510 54.510 54.332 0.178 RESID 60 (E): CB 29.670 29.670 29.921 -0.251 RESID 61 (P): CA 62.060 62.060 62.275 -0.215 RESID 61 (P): CB 33.630 33.630 32.309 1.321 RESID 62 (F): N 120.680 120.680 119.512 1.168 RESID 62 (F): C 174.840 174.840 175.631 -0.791 RESID 62 (F): CA 60.780 60.780 61.702 -0.922 RESID 62 (F): CB 39.220 39.220 39.811 -0.591 RESID 63 (H): N 115.820 115.820 113.186 2.634 RESID 63 (H): C 174.540 174.540 173.933 0.607 RESID 63 (H): CA 55.990 55.990 55.689 0.301 RESID 63 (H): CB 34.330 34.330 33.495 0.835 RESID 64 (S): N 114.040 114.040 116.805 -2.765 RESID 64 (S): C 169.620 169.620 172.345 -2.725 RESID 64 (S): CA 55.980 55.980 57.684 -1.704 RESID 64 (S): CB 66.770 66.770 65.608 1.162 RESID 65 (I): N 125.090 125.090 122.908 2.182 RESID 65 (I): C 174.630 174.630 173.940 0.690 RESID 65 (I): CA 60.220 60.220 60.675 -0.455 RESID 65 (I): CB 40.590 40.590 40.556 0.034 RESID 66 (F): N 127.730 127.730 126.495 1.235 RESID 66 (F): C 174.680 174.680 172.988 1.692 RESID 66 (F): CA 55.300 55.300 55.696 -0.396 RESID 66 (F): CB 45.030 45.030 43.088 1.942 RESID 67 (I): N 124.780 124.780 124.364 0.416 RESID 67 (I): C 174.180 174.180 173.664 0.516 RESID 67 (I): CA 59.670 59.670 59.684 -0.014 RESID 67 (I): CB 40.720 40.720 41.590 -0.870 RESID 68 (N): N 124.620 124.620 124.758 -0.138 RESID 68 (N): C 174.260 174.260 174.014 0.246 RESID 68 (N): CA 51.070 51.070 51.851 -0.781 RESID 68 (N): CB 39.000 39.000 39.628 -0.628 RESID 69 (N): N 124.120 124.120 125.545 -1.425 RESID 69 (N): C 175.740 175.740 175.720 0.020 RESID 69 (N): CA 53.200 53.200 52.989 0.211 RESID 69 (N): CB 39.520 39.520 38.862 0.658 RESID 70 (R): N 123.310 123.310 127.998 -4.688 RESID 70 (R): CA 56.960 56.960 58.840 -1.880 RESID 70 (R): CB 31.060 31.060 30.581 0.479 RESID 73 (T): C 175.310 175.310 173.200 2.110 RESID 73 (T): CA 62.320 62.320 63.836 -1.516 RESID 73 (T): CB 69.070 69.070 66.977 2.093 RESID 74 (T): N 119.010 119.010 116.193 2.817 RESID 74 (T): C 173.810 173.810 173.538 0.272 RESID 74 (T): CA 62.700 62.700 61.686 1.014 RESID 74 (T): CB 69.750 69.750 72.149 -2.399 RESID 75 (S): N 120.750 120.750 119.932 0.818 RESID 75 (S): C 172.250 172.250 173.658 -1.408 RESID 75 (S): CA 58.300 58.300 57.998 0.302 RESID 75 (S): CB 65.290 65.290 64.101 1.189 RESID 76 (F): N 122.090 122.090 127.521 -5.431 RESID 76 (F): C 172.040 172.040 172.857 -0.817 RESID 76 (F): CA 57.780 57.780 57.250 0.530 RESID 76 (F): CB 43.300 43.300 42.037 1.263 RESID 77 (V): N 124.490 124.490 125.800 -1.310 RESID 77 (V): C 174.390 174.390 174.259 0.131 RESID 77 (V): CA 59.740 59.740 60.634 -0.894 RESID 77 (V): CB 35.610 35.610 35.172 0.438 RESID 78 (E): N 125.760 125.760 126.164 -0.404 RESID 78 (E): CA 52.120 52.120 53.101 -0.981 RESID 78 (E): CB 33.790 33.790 33.501 0.289 RESID 79 (P): CA 62.770 62.770 62.389 0.381 RESID 79 (P): CB 32.560 32.560 32.813 -0.253 RESID 80 (I): N 123.190 123.190 123.440 -0.250 RESID 80 (I): C 174.250 174.250 175.983 -1.733 RESID 80 (I): CA 61.420 61.420 61.700 -0.280 RESID 80 (I): CB 36.640 36.640 38.457 -1.817 RESID 81 (T): N 115.840 115.840 118.007 -2.167 RESID 81 (T): C 174.140 174.140 175.158 -1.018 RESID 81 (T): CA 59.500 59.500 60.646 -1.146 RESID 81 (T): CB 71.030 71.030 71.642 -0.612 RESID 82 (G): N 128.890 128.890 109.274 19.616 RESID 82 (G): C 176.630 176.630 174.414 2.216 RESID 82 (G): CA 46.420 46.420 45.117 1.303 RESID 83 (S): N 113.780 113.780 116.358 -2.578 RESID 83 (S): C 173.410 173.410 174.876 -1.466 RESID 83 (S): CA 57.840 57.840 58.360 -0.520 RESID 83 (S): CB 63.480 63.480 64.151 -0.671 RESID 84 (L): N 123.770 123.770 123.785 -0.015 RESID 84 (L): C 175.350 175.350 175.991 -0.641 RESID 84 (L): CA 56.130 56.130 55.367 0.763 RESID 84 (L): CB 42.690 42.690 42.642 0.049 RESID 85 (E): N 124.380 124.380 122.776 1.604 RESID 85 (E): C 174.280 174.280 174.828 -0.548 RESID 85 (E): CA 54.870 54.870 55.305 -0.435 RESID 85 (E): CB 33.420 33.420 32.279 1.141 RESID 86 (L): N 121.400 121.400 124.658 -3.258 RESID 86 (L): C 177.240 177.240 176.861 0.379 RESID 86 (L): CA 54.490 54.490 53.772 0.718 RESID 86 (L): CB 46.120 46.120 44.574 1.546 RESID 87 (Q): N 121.690 121.690 119.643 2.047 RESID 87 (Q): C 173.460 173.460 174.086 -0.626 RESID 87 (Q): CA 56.080 56.080 54.640 1.440 RESID 87 (Q): CB 31.770 31.770 33.147 -1.377 RESID 88 (S): N 120.000 120.000 118.038 1.962 RESID 88 (S): C 174.930 174.930 173.662 1.268 RESID 88 (S): CA 57.540 57.540 57.958 -0.418 RESID 88 (S): CB 63.750 63.750 63.075 0.675 RESID 89 (Q): N 129.170 129.170 127.250 1.920 RESID 89 (Q): CA 53.620 53.620 52.578 1.042 RESID 89 (Q): CB 29.500 29.500 29.738 -0.238 RESID 93 (L): C 173.810 173.810 174.416 -0.606 RESID 93 (L): CA 53.890 53.890 53.891 -0.001 RESID 93 (L): CB 45.790 45.790 45.425 0.365 RESID 94 (L): N 125.950 125.950 128.198 -2.248 RESID 94 (L): C 175.680 175.680 174.337 1.343 RESID 94 (L): CA 54.970 54.970 53.838 1.132 RESID 94 (L): CB 44.280 44.280 46.243 -1.963 RESID 95 (Y): N 118.250 118.250 121.210 -2.960 RESID 95 (Y): C 171.830 171.830 173.386 -1.556 RESID 95 (Y): CA 57.120 57.120 55.322 1.798 RESID 95 (Y): CB 41.610 41.610 41.151 0.459 RESID 96 (R): N 114.570 114.570 119.639 -5.069 RESID 96 (R): CA 53.200 53.200 54.767 -1.567 RESID 96 (R): CB 32.980 32.980 32.837 0.144 RESID 99 (R): C 175.470 175.470 175.594 -0.124 RESID 99 (R): CB 29.380 29.380 28.532 0.848 RESID 100 (S): N 110.460 110.460 109.428 1.032 RESID 100 (S): C 173.620 173.620 173.741 -0.121 RESID 100 (S): CA 59.570 59.570 59.578 -0.007 RESID 100 (S): CB 62.640 62.640 62.197 0.443 RESID 101 (R): N 119.500 119.500 119.593 -0.093 RESID 101 (R): C 174.900 174.900 174.374 0.526 RESID 101 (R): CA 55.510 55.510 55.468 0.042 RESID 101 (R): CB 30.470 30.470 32.356 -1.886 RESID 102 (I): N 124.730 124.730 122.006 2.724 RESID 102 (I): C 175.360 175.360 174.715 0.645 RESID 102 (I): CA 61.670 61.670 60.498 1.172 RESID 102 (I): CB 38.730 38.730 39.455 -0.725 RESID 103 (R): N 130.770 130.770 124.899 5.871 RESID 103 (R): C 173.480 173.480 174.411 -0.931 RESID 103 (R): CA 54.830 54.830 54.074 0.756 RESID 103 (R): CB 36.290 36.290 34.676 1.614 RESID 104 (G): N 128.260 128.260 107.560 20.700 RESID 104 (G): C 170.890 170.890 171.377 -0.487 RESID 104 (G): CA 46.440 46.440 43.978 2.462 RESID 105 (F): N 118.120 118.120 117.434 0.686 RESID 105 (F): C 173.920 173.920 173.712 0.208 RESID 105 (F): CA 54.660 54.660 56.495 -1.835 RESID 105 (F): CB 43.220 43.220 43.618 -0.398 RESID 106 (W): N 124.290 124.290 123.826 0.464 RESID 106 (W): CA 56.410 56.410 56.925 -0.514 RESID 106 (W): CB 31.880 31.880 32.408 -0.528 RESID 110 (S): C 175.240 175.240 175.781 -0.541 RESID 110 (S): CA 62.920 62.920 61.737 1.183 RESID 110 (S): CB 64.980 64.980 63.311 1.669 RESID 111 (E): N 122.310 122.310 119.941 2.369 RESID 111 (E): C 179.150 179.150 178.624 0.526 RESID 111 (E): CA 59.540 59.540 59.138 0.402 RESID 111 (E): CB 28.570 28.570 29.425 -0.855 RESID 112 (E): N 118.920 118.920 120.145 -1.225 RESID 112 (E): C 176.360 176.360 178.437 -2.077 RESID 112 (E): CA 58.080 58.080 59.113 -1.033 RESID 112 (E): CB 30.240 30.240 29.491 0.749 RESID 113 (C): N 117.090 117.090 117.437 -0.347 RESID 113 (C): C 176.110 176.110 176.262 -0.152 RESID 113 (C): CA 61.500 61.500 62.362 -0.862 RESID 113 (C): CB 26.800 26.800 26.107 0.693 RESID 114 (D): N 118.820 118.820 120.603 -1.783 RESID 114 (D): C 178.460 178.460 178.584 -0.124 RESID 114 (D): CA 57.340 57.340 57.426 -0.086 RESID 114 (D): CB 41.070 41.070 39.929 1.141 RESID 115 (R): N 120.870 120.870 120.151 0.719 RESID 115 (R): C 179.440 179.440 178.501 0.939 RESID 115 (R): CA 59.650 59.650 58.650 1.000 RESID 115 (R): CB 30.700 30.700 29.568 1.132 RESID 116 (I): N 119.500 119.500 118.340 1.160 RESID 116 (I): C 177.680 177.680 177.988 -0.308 RESID 116 (I): CA 61.940 61.940 63.802 -1.862 RESID 116 (I): CB 34.720 34.720 36.608 -1.888 RESID 117 (S): N 115.890 115.890 115.978 -0.088 RESID 117 (S): C 176.720 176.720 176.673 0.047 RESID 117 (S): CA 62.630 62.630 61.703 0.928 RESID 117 (S): CB 62.660 62.660 62.560 0.100 RESID 118 (G): N 130.780 130.780 110.298 20.482 RESID 118 (G): C 176.570 176.570 175.815 0.755 RESID 118 (G): CA 47.090 47.090 46.979 0.111 RESID 119 (L): N 124.450 124.450 122.669 1.781 RESID 119 (L): C 179.470 179.470 178.942 0.528 RESID 119 (L): CA 57.810 57.810 57.841 -0.031 RESID 119 (L): CB 42.310 42.310 41.858 0.453 RESID 120 (V): N 119.140 119.140 119.506 -0.366 RESID 120 (V): C 177.380 177.380 177.991 -0.611 RESID 120 (V): CA 67.430 67.430 66.814 0.616 RESID 120 (V): CB 30.870 30.870 31.388 -0.518 RESID 121 (N): N 116.650 116.650 118.316 -1.666 RESID 121 (N): C 178.330 178.330 178.003 0.327 RESID 121 (N): CA 56.670 56.670 56.183 0.487 RESID 121 (N): CB 38.560 38.560 37.640 0.920 RESID 122 (G): N 129.450 129.450 108.615 20.835 RESID 122 (G): C 176.190 176.190 176.134 0.056 RESID 122 (G): CA 46.780 46.780 46.937 -0.157 RESID 123 (L): N 121.510 121.510 122.260 -0.750 RESID 123 (L): C 179.060 179.060 178.624 0.436 RESID 123 (L): CA 56.390 56.390 57.273 -0.882 RESID 123 (L): CB 41.590 41.590 41.757 -0.167 RESID 124 (L): N 119.080 119.080 116.811 2.269 RESID 124 (L): C 177.880 177.880 178.802 -0.922 RESID 124 (L): CA 56.280 56.280 57.324 -1.044 RESID 124 (L): CB 42.300 42.300 41.921 0.379 RESID 125 (K): N 118.600 118.600 116.257 2.343 RESID 125 (K): C 176.540 176.540 177.508 -0.968 RESID 125 (K): CA 56.470 56.470 57.722 -1.252 RESID 125 (K): CB 32.730 32.730 32.625 0.105 RESID 126 (S): N 116.570 116.570 115.850 0.720 RESID 126 (S): C 173.590 173.590 173.576 0.014 RESID 126 (S): CA 58.550 58.550 57.854 0.696 RESID 126 (S): CB 63.880 63.880 64.183 -0.303 N HA C CA CB H RESID 3 (D): -2.842 ----- -0.620 1.540 -0.844 ----- RESID 4 (E): 1.501 ----- -0.465 -0.877 0.282 ----- RESID 5 (S): 0.342 ----- ----- -0.318 0.361 ----- RESID 6 (I): 1.318 ----- -0.133 0.843 1.260 ----- RESID 7 (T): 1.044 ----- -0.462 -0.376 0.350 ----- RESID 8 (R): -1.320 ----- 0.518 0.520 0.231 ----- RESID 9 (M): 1.373 ----- 0.312 -1.338 -0.172 ----- RESID 10 (N): 1.517 ----- -1.113 -0.367 0.106 ----- RESID 11 (L): 0.303 ----- -0.254 -0.434 -0.534 ----- RESID 12 (A): -1.200 ----- 0.449 -0.217 -0.369 ----- RESID 13 (A): -1.076 ----- -0.250 0.204 -0.734 ----- RESID 14 (I): -1.855 ----- 0.457 -0.772 -0.164 ----- RESID 15 (K): 0.971 ----- -1.392 -0.911 0.981 ----- RESID 16 (K): -2.702 ----- -0.729 -0.156 0.173 ----- RESID 17 (I): -0.472 ----- -1.011 -0.988 -0.347 ----- RESID 18 (D): -2.772 ----- ----- -0.738 -1.209 ----- RESID 19 (P): ----- ----- ----- -0.472 0.221 ----- RESID 20 (Y): 2.536 ----- 0.675 2.894 0.135 ----- RESID 21 (A): -1.027 ----- -0.475 3.196 1.817 ----- RESID 22 (K): -3.330 ----- -0.942 0.011 1.862 ----- RESID 23 (E): -3.112 ----- -0.136 0.390 0.089 ----- RESID 24 (I): 3.833 ----- -1.183 1.084 -0.619 ----- RESID 25 (V): 1.143 ----- -0.797 -0.486 0.456 ----- RESID 26 (D): 0.161 ----- 0.478 -0.145 0.229 ----- RESID 27 (S): -1.404 ----- -0.559 0.419 1.369 ----- RESID 28 (S): -5.099 ----- 0.867 1.814 0.601 ----- RESID 29 (S): -1.603 ----- ----- 0.575 0.130 ----- RESID 30 (H): ----- ----- ----- 0.612 ----- ----- RESID 31 (V): 1.614 ----- 0.307 -0.358 0.007 ----- RESID 32 (A): -1.060 ----- 0.080 1.048 -0.011 ----- RESID 33 (F): 1.077 ----- 0.677 -1.062 -0.910 ----- RESID 34 (Y): 4.410 ----- -1.820 0.534 1.375 ----- RESID 35 (T): -9.114 ----- -0.616 -2.222 -0.690 ----- RESID 36 (F): 0.715 ----- -0.033 1.587 -2.886 ----- RESID 37 (N): 3.508 ----- -0.272 0.314 -1.521 ----- RESID 38 (S): -0.557 ----- ----- ----- -0.089 ----- RESID 39 (S): ----- ----- -0.818 0.410 -0.611 ----- RESID 40 (Q): -2.106 ----- -0.953 -0.742 0.259 ----- RESID 41 (N): 2.228 ----- -0.208 0.046 -0.037 ----- RESID 42 (E): -3.041 ----- 0.266 -0.871 0.862 ----- RESID 43 (W): 2.137 ----- -0.830 0.659 0.603 ----- RESID 44 (E): -3.344 ----- -0.206 0.362 -1.163 ----- RESID 45 (K): -4.384 ----- 0.143 0.491 0.380 ----- RESID 46 (T): -4.027 ----- -0.591 1.267 1.571 ----- RESID 47 (D): 0.687 ----- -1.277 0.057 -0.385 ----- RESID 48 (V): -3.069 ----- 1.072 0.357 0.488 ----- RESID 49 (E): -1.349 ----- -1.082 0.118 0.278 ----- RESID 50 (G): -1.490 ----- -0.538 0.662 ----- ----- RESID 51 (A): 2.974 ----- -1.532 1.432 -0.564 ----- RESID 52 (F): -1.713 ----- 0.244 -0.486 2.253 ----- RESID 53 (F): -2.450 ----- 0.688 0.865 -0.305 ----- RESID 54 (I): -1.419 ----- 0.506 -1.376 -0.636 ----- RESID 55 (Y): -1.170 ----- -3.867 0.777 2.184 ----- RESID 56 (H): -1.515 ----- 1.543 -2.086 -0.280 ----- RESID 57 (R): 3.345 ----- 0.234 0.878 1.666 ----- RESID 58 (N): -6.178 ----- -0.491 -0.396 1.260 ----- RESID 59 (A): -0.898 ----- -1.500 -0.415 0.719 ----- RESID 60 (E): -2.729 ----- ----- 0.178 -0.251 ----- RESID 61 (P): ----- ----- ----- -0.215 1.321 ----- RESID 62 (F): 1.168 ----- -0.791 -0.922 -0.591 ----- RESID 63 (H): 2.634 ----- 0.607 0.301 0.835 ----- RESID 64 (S): -2.765 ----- -2.725 -1.704 1.162 ----- RESID 65 (I): 2.182 ----- 0.690 -0.455 0.034 ----- RESID 66 (F): 1.235 ----- 1.692 -0.396 1.942 ----- RESID 67 (I): 0.416 ----- 0.516 -0.014 -0.870 ----- RESID 68 (N): -0.138 ----- 0.246 -0.781 -0.628 ----- RESID 69 (N): -1.425 ----- 0.020 0.211 0.658 ----- RESID 70 (R): -4.688 ----- ----- -1.880 0.479 ----- RESID 73 (T): ----- ----- 2.110 -1.516 2.093 ----- RESID 74 (T): 2.817 ----- 0.272 1.014 -2.399 ----- RESID 75 (S): 0.818 ----- -1.408 0.302 1.189 ----- RESID 76 (F): -5.431 ----- -0.817 0.530 1.263 ----- RESID 77 (V): -1.310 ----- 0.131 -0.894 0.438 ----- RESID 78 (E): -0.404 ----- ----- -0.981 0.289 ----- RESID 79 (P): ----- ----- ----- 0.381 -0.253 ----- RESID 80 (I): -0.250 ----- -1.733 -0.280 -1.817 ----- RESID 81 (T): -2.167 ----- -1.018 -1.146 -0.612 ----- RESID 82 (G): 19.616 ----- 2.216 1.303 ----- ----- RESID 83 (S): -2.578 ----- -1.466 -0.520 -0.671 ----- RESID 84 (L): -0.015 ----- -0.641 0.763 0.049 ----- RESID 85 (E): 1.604 ----- -0.548 -0.435 1.141 ----- RESID 86 (L): -3.258 ----- 0.379 0.718 1.546 ----- RESID 87 (Q): 2.047 ----- -0.626 1.440 -1.377 ----- RESID 88 (S): 1.962 ----- 1.268 -0.418 0.675 ----- RESID 89 (Q): 1.920 ----- ----- 1.042 -0.238 ----- RESID 93 (L): ----- ----- -0.606 -0.001 0.365 ----- RESID 94 (L): -2.248 ----- 1.343 1.132 -1.963 ----- RESID 95 (Y): -2.960 ----- -1.556 1.798 0.459 ----- RESID 96 (R): -5.069 ----- ----- -1.567 0.144 ----- RESID 99 (R): ----- ----- -0.124 ----- 0.848 ----- RESID 100 (S): 1.032 ----- -0.121 -0.007 0.443 ----- RESID 101 (R): -0.093 ----- 0.526 0.042 -1.886 ----- RESID 102 (I): 2.724 ----- 0.645 1.172 -0.725 ----- RESID 103 (R): 5.871 ----- -0.931 0.756 1.614 ----- RESID 104 (G): 20.700 ----- -0.487 2.462 ----- ----- RESID 105 (F): 0.686 ----- 0.208 -1.835 -0.398 ----- RESID 106 (W): 0.464 ----- ----- -0.514 -0.528 ----- RESID 110 (S): ----- ----- -0.541 1.183 1.669 ----- RESID 111 (E): 2.369 ----- 0.526 0.402 -0.855 ----- RESID 112 (E): -1.225 ----- -2.077 -1.033 0.749 ----- RESID 113 (C): -0.347 ----- -0.152 -0.862 0.693 ----- RESID 114 (D): -1.783 ----- -0.124 -0.086 1.141 ----- RESID 115 (R): 0.719 ----- 0.939 1.000 1.132 ----- RESID 116 (I): 1.160 ----- -0.308 -1.862 -1.888 ----- RESID 117 (S): -0.088 ----- 0.047 0.928 0.100 ----- RESID 118 (G): 20.482 ----- 0.755 0.111 ----- ----- RESID 119 (L): 1.781 ----- 0.528 -0.031 0.453 ----- RESID 120 (V): -0.366 ----- -0.611 0.616 -0.518 ----- RESID 121 (N): -1.666 ----- 0.327 0.487 0.920 ----- RESID 122 (G): 20.835 ----- 0.056 -0.157 ----- ----- RESID 123 (L): -0.750 ----- 0.436 -0.882 -0.167 ----- RESID 124 (L): 2.269 ----- -0.922 -1.044 0.379 ----- RESID 125 (K): 2.343 ----- -0.968 -1.252 0.105 ----- RESID 126 (S): 0.720 ----- 0.014 0.696 -0.303 ----- DATA CS_STAT_INFO N RMS: 4.664 ppm Count: 106 Average Difference: -0.355 +/- 4.673 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 101 Average Difference: 0.218 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 113 Average Difference: -0.049 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 109 Average Difference: -0.151 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 125.205 -1.245 RESID 2 (A): C 177.620 177.620 176.372 1.248 RESID 2 (A): CA 52.910 52.910 52.399 0.511 RESID 2 (A): CB 19.050 19.050 20.174 -1.124 RESID 3 (D): N 119.570 119.570 123.087 -3.517 RESID 3 (D): C 177.150 177.150 175.878 1.272 RESID 3 (D): CA 54.800 54.800 52.690 2.111 RESID 3 (D): CB 41.610 41.610 40.880 0.730 RESID 4 (E): N 123.110 123.110 121.534 1.576 RESID 4 (E): C 177.710 177.710 177.882 -0.172 RESID 4 (E): CA 58.390 58.390 58.791 -0.401 RESID 4 (E): CB 29.800 29.800 29.726 0.074 RESID 5 (S): N 116.020 116.020 115.394 0.626 RESID 5 (S): CA 60.870 60.870 61.105 -0.235 RESID 5 (S): CB 62.940 62.940 62.771 0.169 RESID 6 (I): N 123.790 123.790 121.166 2.624 RESID 6 (I): C 178.180 178.180 178.366 -0.186 RESID 6 (I): CA 63.670 63.670 62.943 0.727 RESID 6 (I): CB 37.660 37.660 36.690 0.970 RESID 7 (T): N 117.450 117.450 116.340 1.110 RESID 7 (T): C 176.030 176.030 176.388 -0.358 RESID 7 (T): CA 66.370 66.370 67.149 -0.779 RESID 7 (T): CB 68.640 68.640 68.379 0.261 RESID 8 (R): N 120.770 120.770 121.506 -0.736 RESID 8 (R): C 179.040 179.040 178.207 0.833 RESID 8 (R): CA 59.390 59.390 59.920 -0.530 RESID 8 (R): CB 29.990 29.990 30.132 -0.142 RESID 9 (M): N 119.840 119.840 118.951 0.889 RESID 9 (M): C 178.760 178.760 178.022 0.738 RESID 9 (M): CA 58.240 58.240 59.210 -0.970 RESID 9 (M): CB 31.970 31.970 32.469 -0.499 RESID 10 (N): N 120.190 120.190 118.477 1.713 RESID 10 (N): C 176.660 176.660 177.806 -1.146 RESID 10 (N): CA 55.640 55.640 56.112 -0.472 RESID 10 (N): CB 38.310 38.310 38.216 0.094 RESID 11 (L): N 121.490 121.490 121.296 0.194 RESID 11 (L): C 177.690 177.690 177.885 -0.195 RESID 11 (L): CA 57.390 57.390 57.738 -0.348 RESID 11 (L): CB 40.980 40.980 41.558 -0.578 RESID 12 (A): N 120.380 120.380 121.386 -1.006 RESID 12 (A): C 179.910 179.910 179.930 -0.020 RESID 12 (A): CA 54.890 54.890 54.909 -0.019 RESID 12 (A): CB 17.560 17.560 17.823 -0.263 RESID 13 (A): N 119.960 119.960 122.102 -2.142 RESID 13 (A): C 179.740 179.740 179.771 -0.031 RESID 13 (A): CA 54.830 54.830 54.579 0.251 RESID 13 (A): CB 17.520 17.520 18.284 -0.764 RESID 14 (I): N 118.040 118.040 119.738 -1.698 RESID 14 (I): C 178.220 178.220 177.674 0.546 RESID 14 (I): CA 64.360 64.360 65.068 -0.708 RESID 14 (I): CB 37.140 37.140 37.218 -0.078 RESID 15 (K): N 118.740 118.740 117.742 0.998 RESID 15 (K): C 177.440 177.440 178.945 -1.505 RESID 15 (K): CA 57.820 57.820 58.816 -0.996 RESID 15 (K): CB 32.890 32.890 31.909 0.981 RESID 16 (K): N 115.750 115.750 118.431 -2.681 RESID 16 (K): C 177.060 177.060 177.819 -0.759 RESID 16 (K): CA 58.560 58.560 58.700 -0.140 RESID 16 (K): CB 32.590 32.590 32.390 0.200 RESID 17 (I): N 115.830 115.830 116.360 -0.530 RESID 17 (I): C 175.500 175.500 176.339 -0.839 RESID 17 (I): CA 60.440 60.440 61.343 -0.903 RESID 17 (I): CB 38.960 38.960 39.294 -0.334 RESID 18 (D): N 119.320 119.320 121.906 -2.586 RESID 18 (D): CA 49.740 49.740 50.445 -0.705 RESID 18 (D): CB 40.710 40.710 42.030 -1.320 RESID 19 (P): CA 63.600 63.600 64.090 -0.490 RESID 19 (P): CB 32.010 32.010 31.885 0.125 RESID 20 (Y): N 115.540 115.540 113.987 1.553 RESID 20 (Y): C 175.350 175.350 174.323 1.027 RESID 20 (Y): CA 57.810 57.810 55.019 2.791 RESID 20 (Y): CB 37.140 37.140 36.965 0.175 RESID 21 (A): N 122.720 122.720 122.504 0.216 RESID 21 (A): C 175.410 175.410 175.538 -0.128 RESID 21 (A): CA 54.330 54.330 50.960 3.370 RESID 21 (A): CB 20.690 20.690 19.747 0.943 RESID 22 (K): N 121.370 121.370 123.568 -2.198 RESID 22 (K): C 175.400 175.400 176.242 -0.842 RESID 22 (K): CA 56.820 56.820 56.523 0.297 RESID 22 (K): CB 35.860 35.860 34.873 0.987 RESID 23 (E): N 113.820 113.820 119.582 -5.762 RESID 23 (E): C 174.470 174.470 174.597 -0.127 RESID 23 (E): CA 55.330 55.330 54.928 0.402 RESID 23 (E): CB 33.040 33.040 32.924 0.116 RESID 24 (I): N 125.650 125.650 124.847 0.803 RESID 24 (I): C 175.360 175.360 176.256 -0.896 RESID 24 (I): CA 62.770 62.770 61.695 1.075 RESID 24 (I): CB 38.610 38.610 39.050 -0.440 RESID 25 (V): N 127.290 127.290 127.414 -0.124 RESID 25 (V): C 175.240 175.240 176.032 -0.792 RESID 25 (V): CA 63.620 63.620 64.271 -0.651 RESID 25 (V): CB 33.340 33.340 32.782 0.558 RESID 26 (D): N 117.410 117.410 116.950 0.460 RESID 26 (D): C 174.000 174.000 174.034 -0.034 RESID 26 (D): CA 53.030 53.030 53.365 -0.335 RESID 26 (D): CB 44.710 44.710 43.876 0.834 RESID 27 (S): N 115.600 115.600 117.221 -1.621 RESID 27 (S): C 172.420 172.420 173.140 -0.720 RESID 27 (S): CA 57.200 57.200 57.134 0.066 RESID 27 (S): CB 67.230 67.230 65.874 1.356 RESID 28 (S): N 113.820 113.820 119.719 -5.899 RESID 28 (S): C 176.140 176.140 175.763 0.377 RESID 28 (S): CA 57.840 57.840 56.230 1.610 RESID 28 (S): CB 65.830 65.830 65.152 0.678 RESID 29 (S): N 121.670 121.670 124.185 -2.515 RESID 29 (S): CA 61.900 61.900 60.759 1.141 RESID 29 (S): CB 63.720 63.720 63.623 0.097 RESID 30 (H): CA 56.630 56.630 56.118 0.512 RESID 31 (V): N 127.450 127.450 126.426 1.024 RESID 31 (V): C 173.480 173.480 173.367 0.113 RESID 31 (V): CA 60.330 60.330 61.070 -0.740 RESID 31 (V): CB 36.540 36.540 36.285 0.255 RESID 32 (A): N 125.580 125.580 127.374 -1.794 RESID 32 (A): C 175.260 175.260 175.139 0.121 RESID 32 (A): CA 50.810 50.810 49.753 1.057 RESID 32 (A): CB 23.020 23.020 22.879 0.141 RESID 33 (F): N 123.530 123.530 122.308 1.222 RESID 33 (F): C 174.210 174.210 173.729 0.481 RESID 33 (F): CA 56.050 56.050 56.913 -0.863 RESID 33 (F): CB 41.020 41.020 41.777 -0.757 RESID 34 (Y): N 130.040 130.040 126.298 3.742 RESID 34 (Y): C 173.300 173.300 174.976 -1.676 RESID 34 (Y): CA 57.500 57.500 57.211 0.289 RESID 34 (Y): CB 44.150 44.150 43.144 1.006 RESID 35 (T): N 109.080 109.080 118.652 -9.572 RESID 35 (T): C 172.150 172.150 172.596 -0.446 RESID 35 (T): CA 59.670 59.670 61.497 -1.827 RESID 35 (T): CB 70.820 70.820 71.558 -0.738 RESID 36 (F): N 126.090 126.090 125.678 0.412 RESID 36 (F): C 173.570 173.570 173.596 -0.026 RESID 36 (F): CA 57.910 57.910 56.203 1.707 RESID 36 (F): CB 38.770 38.770 41.272 -2.502 RESID 37 (N): N 128.500 128.500 125.015 3.485 RESID 37 (N): C 175.280 175.280 175.046 0.234 RESID 37 (N): CA 51.530 51.530 51.434 0.096 RESID 37 (N): CB 37.730 37.730 39.195 -1.465 RESID 38 (S): N 121.880 121.880 122.361 -0.481 RESID 38 (S): CB 63.050 63.050 63.430 -0.380 RESID 39 (S): C 175.410 175.410 175.966 -0.556 RESID 39 (S): CA 61.020 61.020 60.833 0.187 RESID 39 (S): CB 62.700 62.700 63.269 -0.569 RESID 40 (Q): N 117.370 117.370 119.500 -2.130 RESID 40 (Q): C 174.910 174.910 175.921 -1.011 RESID 40 (Q): CA 54.800 54.800 55.631 -0.831 RESID 40 (Q): CB 29.810 29.810 29.489 0.321 RESID 41 (N): N 118.400 118.400 116.458 1.942 RESID 41 (N): C 173.240 173.240 173.450 -0.210 RESID 41 (N): CA 54.200 54.200 54.103 0.097 RESID 41 (N): CB 37.640 37.640 37.726 -0.086 RESID 42 (E): N 112.910 112.910 117.178 -4.268 RESID 42 (E): C 174.620 174.620 174.417 0.203 RESID 42 (E): CA 54.110 54.110 54.793 -0.683 RESID 42 (E): CB 34.450 34.450 32.756 1.694 RESID 43 (W): N 123.140 123.140 122.019 1.121 RESID 43 (W): C 175.850 175.850 176.720 -0.870 RESID 43 (W): CA 57.640 57.640 57.385 0.255 RESID 43 (W): CB 31.610 31.610 30.853 0.757 RESID 44 (E): N 120.660 120.660 122.740 -2.080 RESID 44 (E): C 175.030 175.030 175.690 -0.660 RESID 44 (E): CA 55.120 55.120 55.279 -0.159 RESID 44 (E): CB 32.110 32.110 32.952 -0.842 RESID 45 (K): N 123.100 123.100 125.062 -1.962 RESID 45 (K): C 176.810 176.810 176.568 0.242 RESID 45 (K): CA 56.960 56.960 56.158 0.802 RESID 45 (K): CB 33.340 33.340 32.606 0.734 RESID 46 (T): N 114.570 114.570 115.390 -0.820 RESID 46 (T): C 174.130 174.130 174.500 -0.370 RESID 46 (T): CA 61.720 61.720 60.683 1.037 RESID 46 (T): CB 71.720 71.720 70.025 1.695 RESID 47 (D): N 118.590 118.590 120.330 -1.740 RESID 47 (D): C 174.390 174.390 175.174 -0.784 RESID 47 (D): CA 53.910 53.910 54.476 -0.566 RESID 47 (D): CB 39.870 39.870 40.120 -0.250 RESID 48 (V): N 118.730 118.730 121.056 -2.326 RESID 48 (V): C 174.840 174.840 173.788 1.052 RESID 48 (V): CA 62.360 62.360 61.603 0.757 RESID 48 (V): CB 32.390 32.390 31.242 1.148 RESID 49 (E): N 127.180 127.180 128.883 -1.703 RESID 49 (E): C 174.140 174.140 175.037 -0.897 RESID 49 (E): CA 55.230 55.230 55.150 0.080 RESID 49 (E): CB 32.870 32.870 32.535 0.335 RESID 50 (G): N 110.640 110.640 112.064 -1.424 RESID 50 (G): C 171.360 171.360 171.878 -0.518 RESID 50 (G): CA 45.720 45.720 45.071 0.649 RESID 51 (A): N 124.800 124.800 121.747 3.053 RESID 51 (A): C 174.220 174.220 175.734 -1.514 RESID 51 (A): CA 52.670 52.670 51.100 1.570 RESID 51 (A): CB 20.270 20.270 20.538 -0.268 RESID 52 (F): N 123.680 123.680 126.007 -2.327 RESID 52 (F): C 173.650 173.650 173.383 0.267 RESID 52 (F): CA 55.920 55.920 56.259 -0.339 RESID 52 (F): CB 43.700 43.700 41.287 2.413 RESID 53 (F): N 123.690 123.690 126.376 -2.686 RESID 53 (F): C 174.760 174.760 174.042 0.718 RESID 53 (F): CA 56.520 56.520 55.606 0.914 RESID 53 (F): CB 43.420 43.420 43.638 -0.218 RESID 54 (I): N 119.970 119.970 121.343 -1.373 RESID 54 (I): C 175.240 175.240 174.680 0.560 RESID 54 (I): CA 59.490 59.490 60.804 -1.314 RESID 54 (I): CB 38.890 38.890 39.456 -0.566 RESID 55 (Y): N 125.670 125.670 126.684 -1.014 RESID 55 (Y): C 170.980 170.980 174.990 -4.010 RESID 55 (Y): CA 55.320 55.320 54.476 0.844 RESID 55 (Y): CB 41.980 41.980 39.717 2.263 RESID 56 (H): N 121.710 121.710 123.001 -1.291 RESID 56 (H): C 175.000 175.000 173.540 1.460 RESID 56 (H): CA 52.730 52.730 54.766 -2.036 RESID 56 (H): CB 33.300 33.300 33.503 -0.203 RESID 57 (R): N 126.870 126.870 123.013 3.857 RESID 57 (R): C 174.770 174.770 174.593 0.177 RESID 57 (R): CA 55.030 55.030 54.268 0.762 RESID 57 (R): CB 35.090 35.090 33.448 1.642 RESID 58 (N): N 115.660 115.660 121.800 -6.140 RESID 58 (N): C 173.540 173.540 174.082 -0.542 RESID 58 (N): CA 52.770 52.770 53.177 -0.407 RESID 58 (N): CB 39.180 39.180 37.956 1.224 RESID 59 (A): N 120.190 120.190 121.159 -0.969 RESID 59 (A): C 173.000 173.000 174.819 -1.819 RESID 59 (A): CA 50.340 50.340 50.813 -0.473 RESID 59 (A): CB 21.880 21.880 21.226 0.654 RESID 60 (E): N 117.270 117.270 119.817 -2.547 RESID 60 (E): CA 54.510 54.510 54.211 0.299 RESID 60 (E): CB 29.670 29.670 29.747 -0.077 RESID 61 (P): CA 62.060 62.060 62.775 -0.715 RESID 61 (P): CB 33.630 33.630 32.175 1.455 RESID 62 (F): N 120.680 120.680 119.627 1.053 RESID 62 (F): C 174.840 174.840 175.645 -0.805 RESID 62 (F): CA 60.780 60.780 61.703 -0.923 RESID 62 (F): CB 39.220 39.220 39.954 -0.734 RESID 63 (H): N 115.820 115.820 113.301 2.519 RESID 63 (H): C 174.540 174.540 173.904 0.636 RESID 63 (H): CA 55.990 55.990 55.675 0.315 RESID 63 (H): CB 34.330 34.330 33.432 0.898 RESID 64 (S): N 114.040 114.040 116.841 -2.801 RESID 64 (S): C 169.620 169.620 172.296 -2.676 RESID 64 (S): CA 55.980 55.980 57.562 -1.582 RESID 64 (S): CB 66.770 66.770 65.579 1.191 RESID 65 (I): N 125.090 125.090 122.771 2.319 RESID 65 (I): C 174.630 174.630 173.908 0.722 RESID 65 (I): CA 60.220 60.220 60.547 -0.327 RESID 65 (I): CB 40.590 40.590 40.647 -0.056 RESID 66 (F): N 127.730 127.730 126.638 1.092 RESID 66 (F): C 174.680 174.680 172.985 1.695 RESID 66 (F): CA 55.300 55.300 55.600 -0.300 RESID 66 (F): CB 45.030 45.030 43.286 1.744 RESID 67 (I): N 124.780 124.780 124.806 -0.026 RESID 67 (I): C 174.180 174.180 173.762 0.418 RESID 67 (I): CA 59.670 59.670 59.754 -0.084 RESID 67 (I): CB 40.720 40.720 41.111 -0.390 RESID 68 (N): N 124.620 124.620 125.422 -0.802 RESID 68 (N): C 174.260 174.260 173.967 0.293 RESID 68 (N): CA 51.070 51.070 51.977 -0.907 RESID 68 (N): CB 39.000 39.000 39.569 -0.569 RESID 69 (N): N 124.120 124.120 125.533 -1.413 RESID 69 (N): C 175.740 175.740 176.121 -0.381 RESID 69 (N): CA 53.200 53.200 52.938 0.262 RESID 69 (N): CB 39.520 39.520 38.681 0.839 RESID 70 (R): N 123.310 123.310 126.947 -3.637 RESID 70 (R): CA 56.960 56.960 59.071 -2.111 RESID 70 (R): CB 31.060 31.060 30.539 0.521 RESID 73 (T): C 175.310 175.310 173.543 1.767 RESID 73 (T): CA 62.320 62.320 63.650 -1.330 RESID 73 (T): CB 69.070 69.070 66.733 2.337 RESID 74 (T): N 119.010 119.010 117.159 1.851 RESID 74 (T): C 173.810 173.810 173.891 -0.081 RESID 74 (T): CA 62.700 62.700 61.694 1.006 RESID 74 (T): CB 69.750 69.750 72.154 -2.404 RESID 75 (S): N 120.750 120.750 121.414 -0.664 RESID 75 (S): C 172.250 172.250 173.833 -1.583 RESID 75 (S): CA 58.300 58.300 58.346 -0.046 RESID 75 (S): CB 65.290 65.290 64.003 1.287 RESID 76 (F): N 122.090 122.090 128.386 -6.296 RESID 76 (F): C 172.040 172.040 172.854 -0.814 RESID 76 (F): CA 57.780 57.780 57.258 0.522 RESID 76 (F): CB 43.300 43.300 41.855 1.446 RESID 77 (V): N 124.490 124.490 126.329 -1.839 RESID 77 (V): C 174.390 174.390 174.232 0.158 RESID 77 (V): CA 59.740 59.740 60.497 -0.757 RESID 77 (V): CB 35.610 35.610 35.185 0.425 RESID 78 (E): N 125.760 125.760 125.654 0.106 RESID 78 (E): CA 52.120 52.120 53.031 -0.911 RESID 78 (E): CB 33.790 33.790 33.242 0.548 RESID 79 (P): CA 62.770 62.770 62.445 0.325 RESID 79 (P): CB 32.560 32.560 32.749 -0.189 RESID 80 (I): N 123.190 123.190 123.077 0.113 RESID 80 (I): C 174.250 174.250 176.132 -1.882 RESID 80 (I): CA 61.420 61.420 61.897 -0.477 RESID 80 (I): CB 36.640 36.640 38.016 -1.375 RESID 81 (T): N 115.840 115.840 119.405 -3.565 RESID 81 (T): C 174.140 174.140 174.865 -0.725 RESID 81 (T): CA 59.500 59.500 60.661 -1.161 RESID 81 (T): CB 71.030 71.030 71.645 -0.615 RESID 82 (G): N 128.890 128.890 109.141 19.749 RESID 82 (G): C 176.630 176.630 174.544 2.086 RESID 82 (G): CA 46.420 46.420 45.105 1.315 RESID 83 (S): N 113.780 113.780 116.597 -2.817 RESID 83 (S): C 173.410 173.410 174.982 -1.572 RESID 83 (S): CA 57.840 57.840 58.573 -0.733 RESID 83 (S): CB 63.480 63.480 63.937 -0.457 RESID 84 (L): N 123.770 123.770 122.787 0.983 RESID 84 (L): C 175.350 175.350 175.764 -0.414 RESID 84 (L): CA 56.130 56.130 54.771 1.359 RESID 84 (L): CB 42.690 42.690 42.726 -0.036 RESID 85 (E): N 124.380 124.380 122.141 2.239 RESID 85 (E): C 174.280 174.280 175.148 -0.868 RESID 85 (E): CA 54.870 54.870 55.405 -0.535 RESID 85 (E): CB 33.420 33.420 31.628 1.792 RESID 86 (L): N 121.400 121.400 124.239 -2.839 RESID 86 (L): C 177.240 177.240 176.766 0.474 RESID 86 (L): CA 54.490 54.490 53.830 0.660 RESID 86 (L): CB 46.120 46.120 44.354 1.766 RESID 87 (Q): N 121.690 121.690 118.742 2.948 RESID 87 (Q): C 173.460 173.460 173.833 -0.373 RESID 87 (Q): CA 56.080 56.080 54.627 1.453 RESID 87 (Q): CB 31.770 31.770 33.191 -1.421 RESID 88 (S): N 120.000 120.000 117.551 2.449 RESID 88 (S): C 174.930 174.930 173.575 1.355 RESID 88 (S): CA 57.540 57.540 57.842 -0.302 RESID 88 (S): CB 63.750 63.750 63.115 0.635 RESID 89 (Q): N 129.170 129.170 127.218 1.952 RESID 89 (Q): CA 53.620 53.620 52.572 1.048 RESID 89 (Q): CB 29.500 29.500 29.689 -0.189 RESID 93 (L): C 173.810 173.810 174.386 -0.576 RESID 93 (L): CA 53.890 53.890 53.792 0.098 RESID 93 (L): CB 45.790 45.790 45.289 0.501 RESID 94 (L): N 125.950 125.950 127.933 -1.983 RESID 94 (L): C 175.680 175.680 174.301 1.379 RESID 94 (L): CA 54.970 54.970 53.945 1.025 RESID 94 (L): CB 44.280 44.280 46.238 -1.958 RESID 95 (Y): N 118.250 118.250 121.132 -2.882 RESID 95 (Y): C 171.830 171.830 173.334 -1.504 RESID 95 (Y): CA 57.120 57.120 55.440 1.681 RESID 95 (Y): CB 41.610 41.610 41.020 0.590 RESID 96 (R): N 114.570 114.570 119.095 -4.525 RESID 96 (R): CA 53.200 53.200 54.811 -1.611 RESID 96 (R): CB 32.980 32.980 32.544 0.436 RESID 99 (R): C 175.470 175.470 175.321 0.149 RESID 99 (R): CB 29.380 29.380 28.319 1.061 RESID 100 (S): N 110.460 110.460 109.753 0.707 RESID 100 (S): C 173.620 173.620 173.688 -0.068 RESID 100 (S): CA 59.570 59.570 59.423 0.147 RESID 100 (S): CB 62.640 62.640 62.212 0.427 RESID 101 (R): N 119.500 119.500 119.393 0.107 RESID 101 (R): C 174.900 174.900 174.434 0.466 RESID 101 (R): CA 55.510 55.510 55.197 0.312 RESID 101 (R): CB 30.470 30.470 32.631 -2.161 RESID 102 (I): N 124.730 124.730 121.531 3.199 RESID 102 (I): C 175.360 175.360 174.857 0.503 RESID 102 (I): CA 61.670 61.670 60.615 1.055 RESID 102 (I): CB 38.730 38.730 39.186 -0.456 RESID 103 (R): N 130.770 130.770 124.971 5.799 RESID 103 (R): C 173.480 173.480 174.543 -1.063 RESID 103 (R): CA 54.830 54.830 54.271 0.559 RESID 103 (R): CB 36.290 36.290 34.776 1.514 RESID 104 (G): N 128.260 128.260 107.770 20.490 RESID 104 (G): C 170.890 170.890 171.387 -0.497 RESID 104 (G): CA 46.440 46.440 44.151 2.288 RESID 105 (F): N 118.120 118.120 117.634 0.486 RESID 105 (F): C 173.920 173.920 173.835 0.085 RESID 105 (F): CA 54.660 54.660 56.685 -2.025 RESID 105 (F): CB 43.220 43.220 43.896 -0.676 RESID 106 (W): N 124.290 124.290 124.404 -0.114 RESID 106 (W): CA 56.410 56.410 57.036 -0.626 RESID 106 (W): CB 31.880 31.880 31.967 -0.087 RESID 110 (S): C 175.240 175.240 175.954 -0.714 RESID 110 (S): CA 62.920 62.920 61.130 1.790 RESID 110 (S): CB 64.980 64.980 63.316 1.664 RESID 111 (E): N 122.310 122.310 119.334 2.976 RESID 111 (E): C 179.150 179.150 178.429 0.721 RESID 111 (E): CA 59.540 59.540 59.382 0.158 RESID 111 (E): CB 28.570 28.570 29.197 -0.627 RESID 112 (E): N 118.920 118.920 120.292 -1.372 RESID 112 (E): C 176.360 176.360 178.526 -2.166 RESID 112 (E): CA 58.080 58.080 59.162 -1.082 RESID 112 (E): CB 30.240 30.240 29.553 0.687 RESID 113 (C): N 117.090 117.090 117.540 -0.450 RESID 113 (C): C 176.110 176.110 176.227 -0.117 RESID 113 (C): CA 61.500 61.500 62.636 -1.136 RESID 113 (C): CB 26.800 26.800 26.111 0.689 RESID 114 (D): N 118.820 118.820 120.809 -1.989 RESID 114 (D): C 178.460 178.460 178.325 0.135 RESID 114 (D): CA 57.340 57.340 57.018 0.322 RESID 114 (D): CB 41.070 41.070 40.677 0.393 RESID 115 (R): N 120.870 120.870 119.005 1.865 RESID 115 (R): C 179.440 179.440 178.791 0.649 RESID 115 (R): CA 59.650 59.650 59.475 0.175 RESID 115 (R): CB 30.700 30.700 30.087 0.613 RESID 116 (I): N 119.500 119.500 119.247 0.253 RESID 116 (I): C 177.680 177.680 177.998 -0.318 RESID 116 (I): CA 61.940 61.940 63.518 -1.578 RESID 116 (I): CB 34.720 34.720 36.718 -1.998 RESID 117 (S): N 115.890 115.890 116.029 -0.139 RESID 117 (S): C 176.720 176.720 176.864 -0.144 RESID 117 (S): CA 62.630 62.630 61.783 0.847 RESID 117 (S): CB 62.660 62.660 62.665 -0.005 RESID 118 (G): N 130.780 130.780 110.307 20.473 RESID 118 (G): C 176.570 176.570 175.808 0.762 RESID 118 (G): CA 47.090 47.090 46.971 0.119 RESID 119 (L): N 124.450 124.450 122.476 1.974 RESID 119 (L): C 179.470 179.470 179.038 0.432 RESID 119 (L): CA 57.810 57.810 57.838 -0.028 RESID 119 (L): CB 42.310 42.310 41.795 0.515 RESID 120 (V): N 119.140 119.140 119.174 -0.034 RESID 120 (V): C 177.380 177.380 178.281 -0.901 RESID 120 (V): CA 67.430 67.430 66.075 1.355 RESID 120 (V): CB 30.870 30.870 30.727 0.143 RESID 121 (N): N 116.650 116.650 118.780 -2.130 RESID 121 (N): C 178.330 178.330 177.928 0.402 RESID 121 (N): CA 56.670 56.670 56.428 0.242 RESID 121 (N): CB 38.560 38.560 37.662 0.898 RESID 122 (G): N 129.450 129.450 108.392 21.058 RESID 122 (G): C 176.190 176.190 176.116 0.074 RESID 122 (G): CA 46.780 46.780 46.939 -0.159 RESID 123 (L): N 121.510 121.510 121.831 -0.321 RESID 123 (L): C 179.060 179.060 178.260 0.800 RESID 123 (L): CA 56.390 56.390 57.009 -0.619 RESID 123 (L): CB 41.590 41.590 41.778 -0.188 RESID 124 (L): N 119.080 119.080 116.273 2.807 RESID 124 (L): C 177.880 177.880 179.341 -1.461 RESID 124 (L): CA 56.280 56.280 57.348 -1.068 RESID 124 (L): CB 42.300 42.300 41.951 0.349 RESID 125 (K): N 118.600 118.600 116.814 1.786 RESID 125 (K): C 176.540 176.540 177.075 -0.535 RESID 125 (K): CA 56.470 56.470 57.911 -1.441 RESID 125 (K): CB 32.730 32.730 32.475 0.255 RESID 126 (S): N 116.570 116.570 117.065 -0.495 RESID 126 (S): C 173.590 173.590 173.410 0.180 RESID 126 (S): CA 58.550 58.550 58.344 0.206 RESID 126 (S): CB 63.880 63.880 64.349 -0.469 N HA C CA CB H RESID 3 (D): -3.517 ----- 1.272 2.111 0.730 ----- RESID 4 (E): 1.576 ----- -0.172 -0.401 0.074 ----- RESID 5 (S): 0.626 ----- ----- -0.235 0.169 ----- RESID 6 (I): 2.624 ----- -0.186 0.727 0.970 ----- RESID 7 (T): 1.110 ----- -0.358 -0.779 0.261 ----- RESID 8 (R): -0.736 ----- 0.833 -0.530 -0.142 ----- RESID 9 (M): 0.889 ----- 0.738 -0.970 -0.499 ----- RESID 10 (N): 1.713 ----- -1.146 -0.472 0.094 ----- RESID 11 (L): 0.194 ----- -0.195 -0.348 -0.578 ----- RESID 12 (A): -1.006 ----- -0.020 -0.019 -0.263 ----- RESID 13 (A): -2.142 ----- -0.031 0.251 -0.764 ----- RESID 14 (I): -1.698 ----- 0.546 -0.708 -0.078 ----- RESID 15 (K): 0.998 ----- -1.505 -0.996 0.981 ----- RESID 16 (K): -2.681 ----- -0.759 -0.140 0.200 ----- RESID 17 (I): -0.530 ----- -0.839 -0.903 -0.334 ----- RESID 18 (D): -2.586 ----- ----- -0.705 -1.320 ----- RESID 19 (P): ----- ----- ----- -0.490 0.125 ----- RESID 20 (Y): 1.553 ----- 1.027 2.791 0.175 ----- RESID 21 (A): 0.216 ----- -0.128 3.370 0.943 ----- RESID 22 (K): -2.198 ----- -0.842 0.297 0.987 ----- RESID 23 (E): -5.762 ----- -0.127 0.402 0.116 ----- RESID 24 (I): 0.803 ----- -0.896 1.075 -0.440 ----- RESID 25 (V): -0.124 ----- -0.792 -0.651 0.558 ----- RESID 26 (D): 0.460 ----- -0.034 -0.335 0.834 ----- RESID 27 (S): -1.621 ----- -0.720 0.066 1.356 ----- RESID 28 (S): -5.899 ----- 0.377 1.610 0.678 ----- RESID 29 (S): -2.515 ----- ----- 1.141 0.097 ----- RESID 30 (H): ----- ----- ----- 0.512 ----- ----- RESID 31 (V): 1.024 ----- 0.113 -0.740 0.255 ----- RESID 32 (A): -1.794 ----- 0.121 1.057 0.141 ----- RESID 33 (F): 1.222 ----- 0.481 -0.863 -0.757 ----- RESID 34 (Y): 3.742 ----- -1.676 0.289 1.006 ----- RESID 35 (T): -9.572 ----- -0.446 -1.827 -0.738 ----- RESID 36 (F): 0.412 ----- -0.026 1.707 -2.502 ----- RESID 37 (N): 3.485 ----- 0.234 0.096 -1.465 ----- RESID 38 (S): -0.481 ----- ----- ----- -0.380 ----- RESID 39 (S): ----- ----- -0.556 0.187 -0.569 ----- RESID 40 (Q): -2.130 ----- -1.011 -0.831 0.321 ----- RESID 41 (N): 1.942 ----- -0.210 0.097 -0.086 ----- RESID 42 (E): -4.268 ----- 0.203 -0.683 1.694 ----- RESID 43 (W): 1.121 ----- -0.870 0.255 0.757 ----- RESID 44 (E): -2.080 ----- -0.660 -0.159 -0.842 ----- RESID 45 (K): -1.962 ----- 0.242 0.802 0.734 ----- RESID 46 (T): -0.820 ----- -0.370 1.037 1.695 ----- RESID 47 (D): -1.740 ----- -0.784 -0.566 -0.250 ----- RESID 48 (V): -2.326 ----- 1.052 0.757 1.148 ----- RESID 49 (E): -1.703 ----- -0.897 0.080 0.335 ----- RESID 50 (G): -1.424 ----- -0.518 0.649 ----- ----- RESID 51 (A): 3.053 ----- -1.514 1.570 -0.268 ----- RESID 52 (F): -2.327 ----- 0.267 -0.339 2.413 ----- RESID 53 (F): -2.686 ----- 0.718 0.914 -0.218 ----- RESID 54 (I): -1.373 ----- 0.560 -1.314 -0.566 ----- RESID 55 (Y): -1.014 ----- -4.010 0.844 2.263 ----- RESID 56 (H): -1.291 ----- 1.460 -2.036 -0.203 ----- RESID 57 (R): 3.857 ----- 0.177 0.762 1.642 ----- RESID 58 (N): -6.140 ----- -0.542 -0.407 1.224 ----- RESID 59 (A): -0.969 ----- -1.819 -0.473 0.654 ----- RESID 60 (E): -2.547 ----- ----- 0.299 -0.077 ----- RESID 61 (P): ----- ----- ----- -0.715 1.455 ----- RESID 62 (F): 1.053 ----- -0.805 -0.923 -0.734 ----- RESID 63 (H): 2.519 ----- 0.636 0.315 0.898 ----- RESID 64 (S): -2.801 ----- -2.676 -1.582 1.191 ----- RESID 65 (I): 2.319 ----- 0.722 -0.327 -0.056 ----- RESID 66 (F): 1.092 ----- 1.695 -0.300 1.744 ----- RESID 67 (I): -0.026 ----- 0.418 -0.084 -0.390 ----- RESID 68 (N): -0.802 ----- 0.293 -0.907 -0.569 ----- RESID 69 (N): -1.413 ----- -0.381 0.262 0.839 ----- RESID 70 (R): -3.637 ----- ----- -2.111 0.521 ----- RESID 73 (T): ----- ----- 1.767 -1.330 2.337 ----- RESID 74 (T): 1.851 ----- -0.081 1.006 -2.404 ----- RESID 75 (S): -0.664 ----- -1.583 -0.046 1.287 ----- RESID 76 (F): -6.296 ----- -0.814 0.522 1.446 ----- RESID 77 (V): -1.839 ----- 0.158 -0.757 0.425 ----- RESID 78 (E): 0.106 ----- ----- -0.911 0.548 ----- RESID 79 (P): ----- ----- ----- 0.325 -0.189 ----- RESID 80 (I): 0.113 ----- -1.882 -0.477 -1.375 ----- RESID 81 (T): -3.565 ----- -0.725 -1.161 -0.615 ----- RESID 82 (G): 19.749 ----- 2.086 1.315 ----- ----- RESID 83 (S): -2.817 ----- -1.572 -0.733 -0.457 ----- RESID 84 (L): 0.983 ----- -0.414 1.359 -0.036 ----- RESID 85 (E): 2.239 ----- -0.868 -0.535 1.792 ----- RESID 86 (L): -2.839 ----- 0.474 0.660 1.766 ----- RESID 87 (Q): 2.948 ----- -0.373 1.453 -1.421 ----- RESID 88 (S): 2.449 ----- 1.355 -0.302 0.635 ----- RESID 89 (Q): 1.952 ----- ----- 1.048 -0.189 ----- RESID 93 (L): ----- ----- -0.576 0.098 0.501 ----- RESID 94 (L): -1.983 ----- 1.379 1.025 -1.958 ----- RESID 95 (Y): -2.882 ----- -1.504 1.681 0.590 ----- RESID 96 (R): -4.525 ----- ----- -1.611 0.436 ----- RESID 99 (R): ----- ----- 0.149 ----- 1.061 ----- RESID 100 (S): 0.707 ----- -0.068 0.147 0.427 ----- RESID 101 (R): 0.107 ----- 0.466 0.312 -2.161 ----- RESID 102 (I): 3.199 ----- 0.503 1.055 -0.456 ----- RESID 103 (R): 5.799 ----- -1.063 0.559 1.514 ----- RESID 104 (G): 20.490 ----- -0.497 2.288 ----- ----- RESID 105 (F): 0.486 ----- 0.085 -2.025 -0.676 ----- RESID 106 (W): -0.114 ----- ----- -0.626 -0.087 ----- RESID 110 (S): ----- ----- -0.714 1.790 1.664 ----- RESID 111 (E): 2.976 ----- 0.721 0.158 -0.627 ----- RESID 112 (E): -1.372 ----- -2.166 -1.082 0.687 ----- RESID 113 (C): -0.450 ----- -0.117 -1.136 0.689 ----- RESID 114 (D): -1.989 ----- 0.135 0.322 0.393 ----- RESID 115 (R): 1.865 ----- 0.649 0.175 0.613 ----- RESID 116 (I): 0.253 ----- -0.318 -1.578 -1.998 ----- RESID 117 (S): -0.139 ----- -0.144 0.847 -0.005 ----- RESID 118 (G): 20.473 ----- 0.762 0.119 ----- ----- RESID 119 (L): 1.974 ----- 0.432 -0.028 0.515 ----- RESID 120 (V): -0.034 ----- -0.901 1.355 0.143 ----- RESID 121 (N): -2.130 ----- 0.402 0.242 0.898 ----- RESID 122 (G): 21.058 ----- 0.074 -0.159 ----- ----- RESID 123 (L): -0.321 ----- 0.800 -0.619 -0.188 ----- RESID 124 (L): 2.807 ----- -1.461 -1.068 0.349 ----- RESID 125 (K): 1.786 ----- -0.535 -1.441 0.255 ----- RESID 126 (S): -0.495 ----- 0.180 0.206 -0.469 ----- DATA CS_STAT_INFO N RMS: 4.683 ppm Count: 106 Average Difference: -0.282 +/- 4.696 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 101 Average Difference: 0.187 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 113 Average Difference: -0.030 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 109 Average Difference: -0.199 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.960 123.960 128.440 -4.480 RESID 2 (A): C 177.620 177.620 176.078 1.542 RESID 2 (A): CA 52.910 52.910 51.997 0.913 RESID 2 (A): CB 19.050 19.050 19.812 -0.762 RESID 3 (D): N 119.570 119.570 123.025 -3.455 RESID 3 (D): C 177.150 177.150 177.335 -0.185 RESID 3 (D): CA 54.800 54.800 53.921 0.879 RESID 3 (D): CB 41.610 41.610 42.245 -0.635 RESID 4 (E): N 123.110 123.110 123.644 -0.534 RESID 4 (E): C 177.710 177.710 178.100 -0.390 RESID 4 (E): CA 58.390 58.390 59.222 -0.832 RESID 4 (E): CB 29.800 29.800 29.701 0.099 RESID 5 (S): N 116.020 116.020 115.798 0.222 RESID 5 (S): CA 60.870 60.870 61.041 -0.171 RESID 5 (S): CB 62.940 62.940 62.671 0.269 RESID 6 (I): N 123.790 123.790 121.212 2.578 RESID 6 (I): C 178.180 178.180 177.881 0.299 RESID 6 (I): CA 63.670 63.670 63.923 -0.253 RESID 6 (I): CB 37.660 37.660 36.540 1.120 RESID 7 (T): N 117.450 117.450 117.004 0.446 RESID 7 (T): C 176.030 176.030 177.185 -1.155 RESID 7 (T): CA 66.370 66.370 66.735 -0.365 RESID 7 (T): CB 68.640 68.640 68.501 0.139 RESID 8 (R): N 120.770 120.770 120.588 0.182 RESID 8 (R): C 179.040 179.040 178.831 0.209 RESID 8 (R): CA 59.390 59.390 59.943 -0.553 RESID 8 (R): CB 29.990 29.990 29.938 0.052 RESID 9 (M): N 119.840 119.840 118.399 1.441 RESID 9 (M): C 178.760 178.760 178.258 0.502 RESID 9 (M): CA 58.240 58.240 59.353 -1.113 RESID 9 (M): CB 31.970 31.970 32.205 -0.235 RESID 10 (N): N 120.190 120.190 118.932 1.258 RESID 10 (N): C 176.660 176.660 177.655 -0.995 RESID 10 (N): CA 55.640 55.640 56.265 -0.625 RESID 10 (N): CB 38.310 38.310 38.479 -0.169 RESID 11 (L): N 121.490 121.490 120.784 0.706 RESID 11 (L): C 177.690 177.690 177.758 -0.068 RESID 11 (L): CA 57.390 57.390 57.632 -0.242 RESID 11 (L): CB 40.980 40.980 41.618 -0.638 RESID 12 (A): N 120.380 120.380 121.702 -1.322 RESID 12 (A): C 179.910 179.910 179.409 0.501 RESID 12 (A): CA 54.890 54.890 55.085 -0.195 RESID 12 (A): CB 17.560 17.560 17.891 -0.331 RESID 13 (A): N 119.960 119.960 121.107 -1.147 RESID 13 (A): C 179.740 179.740 179.984 -0.244 RESID 13 (A): CA 54.830 54.830 54.630 0.200 RESID 13 (A): CB 17.520 17.520 18.226 -0.706 RESID 14 (I): N 118.040 118.040 119.734 -1.694 RESID 14 (I): C 178.220 178.220 177.680 0.540 RESID 14 (I): CA 64.360 64.360 65.042 -0.682 RESID 14 (I): CB 37.140 37.140 37.237 -0.097 RESID 15 (K): N 118.740 118.740 117.581 1.159 RESID 15 (K): C 177.440 177.440 178.900 -1.460 RESID 15 (K): CA 57.820 57.820 58.756 -0.936 RESID 15 (K): CB 32.890 32.890 31.903 0.987 RESID 16 (K): N 115.750 115.750 119.117 -3.367 RESID 16 (K): C 177.060 177.060 177.643 -0.583 RESID 16 (K): CA 58.560 58.560 58.611 -0.050 RESID 16 (K): CB 32.590 32.590 32.207 0.383 RESID 17 (I): N 115.830 115.830 116.088 -0.258 RESID 17 (I): C 175.500 175.500 176.429 -0.929 RESID 17 (I): CA 60.440 60.440 61.614 -1.174 RESID 17 (I): CB 38.960 38.960 39.157 -0.197 RESID 18 (D): N 119.320 119.320 121.994 -2.674 RESID 18 (D): CA 49.740 49.740 50.476 -0.736 RESID 18 (D): CB 40.710 40.710 42.148 -1.438 RESID 19 (P): CA 63.600 63.600 64.114 -0.514 RESID 19 (P): CB 32.010 32.010 31.839 0.171 RESID 20 (Y): N 115.540 115.540 113.200 2.340 RESID 20 (Y): C 175.350 175.350 174.267 1.083 RESID 20 (Y): CA 57.810 57.810 54.919 2.891 RESID 20 (Y): CB 37.140 37.140 36.932 0.208 RESID 21 (A): N 122.720 122.720 122.808 -0.088 RESID 21 (A): C 175.410 175.410 175.897 -0.487 RESID 21 (A): CA 54.330 54.330 50.644 3.686 RESID 21 (A): CB 20.690 20.690 20.101 0.589 RESID 22 (K): N 121.370 121.370 120.893 0.477 RESID 22 (K): C 175.400 175.400 176.456 -1.056 RESID 22 (K): CA 56.820 56.820 56.010 0.810 RESID 22 (K): CB 35.860 35.860 34.414 1.446 RESID 23 (E): N 113.820 113.820 120.313 -6.493 RESID 23 (E): C 174.470 174.470 174.427 0.043 RESID 23 (E): CA 55.330 55.330 55.303 0.027 RESID 23 (E): CB 33.040 33.040 32.354 0.686 RESID 24 (I): N 125.650 125.650 126.155 -0.505 RESID 24 (I): C 175.360 175.360 175.994 -0.634 RESID 24 (I): CA 62.770 62.770 61.466 1.304 RESID 24 (I): CB 38.610 38.610 38.998 -0.388 RESID 25 (V): N 127.290 127.290 127.002 0.288 RESID 25 (V): C 175.240 175.240 176.054 -0.814 RESID 25 (V): CA 63.620 63.620 63.248 0.372 RESID 25 (V): CB 33.340 33.340 32.541 0.799 RESID 26 (D): N 117.410 117.410 117.426 -0.016 RESID 26 (D): C 174.000 174.000 174.192 -0.192 RESID 26 (D): CA 53.030 53.030 53.604 -0.574 RESID 26 (D): CB 44.710 44.710 44.251 0.459 RESID 27 (S): N 115.600 115.600 116.800 -1.200 RESID 27 (S): C 172.420 172.420 172.919 -0.499 RESID 27 (S): CA 57.200 57.200 56.923 0.277 RESID 27 (S): CB 67.230 67.230 65.788 1.442 RESID 28 (S): N 113.820 113.820 119.010 -5.190 RESID 28 (S): C 176.140 176.140 176.093 0.047 RESID 28 (S): CA 57.840 57.840 55.836 2.004 RESID 28 (S): CB 65.830 65.830 65.143 0.687 RESID 29 (S): N 121.670 121.670 124.961 -3.291 RESID 29 (S): CA 61.900 61.900 61.351 0.549 RESID 29 (S): CB 63.720 63.720 63.610 0.110 RESID 30 (H): CA 56.630 56.630 56.256 0.374 RESID 31 (V): N 127.450 127.450 126.224 1.226 RESID 31 (V): C 173.480 173.480 173.329 0.151 RESID 31 (V): CA 60.330 60.330 61.084 -0.754 RESID 31 (V): CB 36.540 36.540 36.567 -0.027 RESID 32 (A): N 125.580 125.580 126.732 -1.152 RESID 32 (A): C 175.260 175.260 175.039 0.221 RESID 32 (A): CA 50.810 50.810 49.713 1.097 RESID 32 (A): CB 23.020 23.020 22.818 0.202 RESID 33 (F): N 123.530 123.530 122.238 1.292 RESID 33 (F): C 174.210 174.210 173.694 0.516 RESID 33 (F): CA 56.050 56.050 56.647 -0.597 RESID 33 (F): CB 41.020 41.020 41.693 -0.673 RESID 34 (Y): N 130.040 130.040 126.457 3.583 RESID 34 (Y): C 173.300 173.300 174.950 -1.650 RESID 34 (Y): CA 57.500 57.500 57.157 0.343 RESID 34 (Y): CB 44.150 44.150 43.130 1.020 RESID 35 (T): N 109.080 109.080 118.541 -9.461 RESID 35 (T): C 172.150 172.150 172.670 -0.520 RESID 35 (T): CA 59.670 59.670 61.551 -1.881 RESID 35 (T): CB 70.820 70.820 71.637 -0.817 RESID 36 (F): N 126.090 126.090 125.535 0.555 RESID 36 (F): C 173.570 173.570 173.665 -0.095 RESID 36 (F): CA 57.910 57.910 56.296 1.614 RESID 36 (F): CB 38.770 38.770 41.449 -2.679 RESID 37 (N): N 128.500 128.500 124.804 3.696 RESID 37 (N): C 175.280 175.280 175.303 -0.023 RESID 37 (N): CA 51.530 51.530 51.264 0.266 RESID 37 (N): CB 37.730 37.730 39.458 -1.728 RESID 38 (S): N 121.880 121.880 121.362 0.518 RESID 38 (S): CB 63.050 63.050 63.321 -0.271 RESID 39 (S): C 175.410 175.410 175.888 -0.478 RESID 39 (S): CA 61.020 61.020 61.051 -0.031 RESID 39 (S): CB 62.700 62.700 63.379 -0.679 RESID 40 (Q): N 117.370 117.370 118.302 -0.932 RESID 40 (Q): C 174.910 174.910 175.578 -0.668 RESID 40 (Q): CA 54.800 54.800 55.631 -0.831 RESID 40 (Q): CB 29.810 29.810 29.735 0.074 RESID 41 (N): N 118.400 118.400 116.291 2.109 RESID 41 (N): C 173.240 173.240 173.487 -0.247 RESID 41 (N): CA 54.200 54.200 54.226 -0.026 RESID 41 (N): CB 37.640 37.640 37.780 -0.140 RESID 42 (E): N 112.910 112.910 116.855 -3.945 RESID 42 (E): C 174.620 174.620 174.313 0.307 RESID 42 (E): CA 54.110 54.110 54.964 -0.854 RESID 42 (E): CB 34.450 34.450 33.438 1.012 RESID 43 (W): N 123.140 123.140 120.747 2.393 RESID 43 (W): C 175.850 175.850 176.929 -1.079 RESID 43 (W): CA 57.640 57.640 57.100 0.540 RESID 43 (W): CB 31.610 31.610 30.954 0.656 RESID 44 (E): N 120.660 120.660 122.783 -2.123 RESID 44 (E): C 175.030 175.030 175.469 -0.439 RESID 44 (E): CA 55.120 55.120 55.114 0.006 RESID 44 (E): CB 32.110 32.110 32.917 -0.807 RESID 45 (K): N 123.100 123.100 127.145 -4.045 RESID 45 (K): C 176.810 176.810 176.552 0.258 RESID 45 (K): CA 56.960 56.960 56.618 0.342 RESID 45 (K): CB 33.340 33.340 32.880 0.459 RESID 46 (T): N 114.570 114.570 119.426 -4.856 RESID 46 (T): C 174.130 174.130 174.826 -0.696 RESID 46 (T): CA 61.720 61.720 60.773 0.947 RESID 46 (T): CB 71.720 71.720 69.750 1.970 RESID 47 (D): N 118.590 118.590 119.495 -0.905 RESID 47 (D): C 174.390 174.390 175.615 -1.225 RESID 47 (D): CA 53.910 53.910 54.675 -0.765 RESID 47 (D): CB 39.870 39.870 40.351 -0.481 RESID 48 (V): N 118.730 118.730 120.822 -2.092 RESID 48 (V): C 174.840 174.840 173.589 1.251 RESID 48 (V): CA 62.360 62.360 61.810 0.550 RESID 48 (V): CB 32.390 32.390 31.852 0.537 RESID 49 (E): N 127.180 127.180 128.719 -1.539 RESID 49 (E): C 174.140 174.140 175.149 -1.009 RESID 49 (E): CA 55.230 55.230 55.033 0.196 RESID 49 (E): CB 32.870 32.870 32.614 0.256 RESID 50 (G): N 110.640 110.640 112.083 -1.443 RESID 50 (G): C 171.360 171.360 171.879 -0.519 RESID 50 (G): CA 45.720 45.720 45.044 0.676 RESID 51 (A): N 124.800 124.800 121.878 2.922 RESID 51 (A): C 174.220 174.220 175.796 -1.576 RESID 51 (A): CA 52.670 52.670 51.239 1.431 RESID 51 (A): CB 20.270 20.270 20.791 -0.521 RESID 52 (F): N 123.680 123.680 125.862 -2.182 RESID 52 (F): C 173.650 173.650 173.407 0.243 RESID 52 (F): CA 55.920 55.920 56.309 -0.389 RESID 52 (F): CB 43.700 43.700 41.292 2.408 RESID 53 (F): N 123.690 123.690 126.486 -2.796 RESID 53 (F): C 174.760 174.760 174.076 0.684 RESID 53 (F): CA 56.520 56.520 55.574 0.946 RESID 53 (F): CB 43.420 43.420 43.630 -0.210 RESID 54 (I): N 119.970 119.970 121.428 -1.458 RESID 54 (I): C 175.240 175.240 174.694 0.546 RESID 54 (I): CA 59.490 59.490 60.820 -1.330 RESID 54 (I): CB 38.890 38.890 39.430 -0.540 RESID 55 (Y): N 125.670 125.670 126.666 -0.996 RESID 55 (Y): C 170.980 170.980 174.990 -4.010 RESID 55 (Y): CA 55.320 55.320 54.453 0.867 RESID 55 (Y): CB 41.980 41.980 39.833 2.147 RESID 56 (H): N 121.710 121.710 122.905 -1.195 RESID 56 (H): C 175.000 175.000 173.522 1.478 RESID 56 (H): CA 52.730 52.730 54.881 -2.151 RESID 56 (H): CB 33.300 33.300 33.469 -0.169 RESID 57 (R): N 126.870 126.870 123.437 3.433 RESID 57 (R): C 174.770 174.770 174.395 0.375 RESID 57 (R): CA 55.030 55.030 54.333 0.697 RESID 57 (R): CB 35.090 35.090 33.291 1.799 RESID 58 (N): N 115.660 115.660 122.150 -6.490 RESID 58 (N): C 173.540 173.540 173.937 -0.397 RESID 58 (N): CA 52.770 52.770 53.520 -0.750 RESID 58 (N): CB 39.180 39.180 38.375 0.805 RESID 59 (A): N 120.190 120.190 120.835 -0.645 RESID 59 (A): C 173.000 173.000 174.644 -1.644 RESID 59 (A): CA 50.340 50.340 50.721 -0.381 RESID 59 (A): CB 21.880 21.880 21.003 0.877 RESID 60 (E): N 117.270 117.270 119.059 -1.789 RESID 60 (E): CA 54.510 54.510 54.217 0.293 RESID 60 (E): CB 29.670 29.670 29.646 0.024 RESID 61 (P): CA 62.060 62.060 62.310 -0.250 RESID 61 (P): CB 33.630 33.630 32.366 1.264 RESID 62 (F): N 120.680 120.680 119.831 0.849 RESID 62 (F): C 174.840 174.840 175.742 -0.902 RESID 62 (F): CA 60.780 60.780 61.800 -1.020 RESID 62 (F): CB 39.220 39.220 39.805 -0.585 RESID 63 (H): N 115.820 115.820 113.023 2.797 RESID 63 (H): C 174.540 174.540 173.884 0.656 RESID 63 (H): CA 55.990 55.990 55.633 0.357 RESID 63 (H): CB 34.330 34.330 33.463 0.867 RESID 64 (S): N 114.040 114.040 116.870 -2.830 RESID 64 (S): C 169.620 169.620 172.279 -2.659 RESID 64 (S): CA 55.980 55.980 57.533 -1.553 RESID 64 (S): CB 66.770 66.770 65.565 1.205 RESID 65 (I): N 125.090 125.090 122.928 2.162 RESID 65 (I): C 174.630 174.630 173.917 0.713 RESID 65 (I): CA 60.220 60.220 60.533 -0.313 RESID 65 (I): CB 40.590 40.590 40.694 -0.104 RESID 66 (F): N 127.730 127.730 126.580 1.150 RESID 66 (F): C 174.680 174.680 172.997 1.683 RESID 66 (F): CA 55.300 55.300 55.687 -0.387 RESID 66 (F): CB 45.030 45.030 43.285 1.745 RESID 67 (I): N 124.780 124.780 124.702 0.078 RESID 67 (I): C 174.180 174.180 173.677 0.503 RESID 67 (I): CA 59.670 59.670 59.675 -0.005 RESID 67 (I): CB 40.720 40.720 41.131 -0.411 RESID 68 (N): N 124.620 124.620 125.274 -0.654 RESID 68 (N): C 174.260 174.260 173.920 0.340 RESID 68 (N): CA 51.070 51.070 51.912 -0.842 RESID 68 (N): CB 39.000 39.000 39.581 -0.581 RESID 69 (N): N 124.120 124.120 125.519 -1.399 RESID 69 (N): C 175.740 175.740 176.106 -0.366 RESID 69 (N): CA 53.200 53.200 52.848 0.352 RESID 69 (N): CB 39.520 39.520 38.704 0.816 RESID 70 (R): N 123.310 123.310 126.907 -3.597 RESID 70 (R): CA 56.960 56.960 59.104 -2.144 RESID 70 (R): CB 31.060 31.060 30.529 0.531 RESID 73 (T): C 175.310 175.310 173.107 2.203 RESID 73 (T): CA 62.320 62.320 63.712 -1.392 RESID 73 (T): CB 69.070 69.070 67.183 1.887 RESID 74 (T): N 119.010 119.010 116.533 2.477 RESID 74 (T): C 173.810 173.810 173.700 0.110 RESID 74 (T): CA 62.700 62.700 61.381 1.319 RESID 74 (T): CB 69.750 69.750 71.228 -1.478 RESID 75 (S): N 120.750 120.750 121.096 -0.346 RESID 75 (S): C 172.250 172.250 173.678 -1.428 RESID 75 (S): CA 58.300 58.300 58.219 0.081 RESID 75 (S): CB 65.290 65.290 63.999 1.291 RESID 76 (F): N 122.090 122.090 128.003 -5.913 RESID 76 (F): C 172.040 172.040 172.803 -0.763 RESID 76 (F): CA 57.780 57.780 57.350 0.430 RESID 76 (F): CB 43.300 43.300 41.712 1.588 RESID 77 (V): N 124.490 124.490 126.279 -1.789 RESID 77 (V): C 174.390 174.390 174.327 0.063 RESID 77 (V): CA 59.740 59.740 60.589 -0.849 RESID 77 (V): CB 35.610 35.610 35.137 0.473 RESID 78 (E): N 125.760 125.760 125.492 0.268 RESID 78 (E): CA 52.120 52.120 52.948 -0.828 RESID 78 (E): CB 33.790 33.790 33.312 0.478 RESID 79 (P): CA 62.770 62.770 62.469 0.301 RESID 79 (P): CB 32.560 32.560 32.711 -0.151 RESID 80 (I): N 123.190 123.190 123.213 -0.023 RESID 80 (I): C 174.250 174.250 175.930 -1.680 RESID 80 (I): CA 61.420 61.420 61.619 -0.199 RESID 80 (I): CB 36.640 36.640 38.365 -1.725 RESID 81 (T): N 115.840 115.840 118.739 -2.899 RESID 81 (T): C 174.140 174.140 175.183 -1.043 RESID 81 (T): CA 59.500 59.500 60.491 -0.991 RESID 81 (T): CB 71.030 71.030 71.664 -0.634 RESID 82 (G): N 128.890 128.890 109.255 19.635 RESID 82 (G): C 176.630 176.630 174.438 2.192 RESID 82 (G): CA 46.420 46.420 45.191 1.230 RESID 83 (S): N 113.780 113.780 116.267 -2.487 RESID 83 (S): C 173.410 173.410 174.845 -1.435 RESID 83 (S): CA 57.840 57.840 58.317 -0.477 RESID 83 (S): CB 63.480 63.480 64.167 -0.687 RESID 84 (L): N 123.770 123.770 123.859 -0.089 RESID 84 (L): C 175.350 175.350 176.004 -0.654 RESID 84 (L): CA 56.130 56.130 55.360 0.770 RESID 84 (L): CB 42.690 42.690 42.651 0.038 RESID 85 (E): N 124.380 124.380 122.708 1.672 RESID 85 (E): C 174.280 174.280 174.831 -0.551 RESID 85 (E): CA 54.870 54.870 55.300 -0.430 RESID 85 (E): CB 33.420 33.420 32.196 1.224 RESID 86 (L): N 121.400 121.400 124.769 -3.369 RESID 86 (L): C 177.240 177.240 176.840 0.400 RESID 86 (L): CA 54.490 54.490 53.810 0.680 RESID 86 (L): CB 46.120 46.120 44.529 1.591 RESID 87 (Q): N 121.690 121.690 119.851 1.839 RESID 87 (Q): C 173.460 173.460 174.011 -0.551 RESID 87 (Q): CA 56.080 56.080 54.679 1.401 RESID 87 (Q): CB 31.770 31.770 33.205 -1.435 RESID 88 (S): N 120.000 120.000 117.775 2.225 RESID 88 (S): C 174.930 174.930 173.741 1.189 RESID 88 (S): CA 57.540 57.540 57.566 -0.026 RESID 88 (S): CB 63.750 63.750 63.120 0.630 RESID 89 (Q): N 129.170 129.170 127.343 1.827 RESID 89 (Q): CA 53.620 53.620 52.562 1.058 RESID 89 (Q): CB 29.500 29.500 29.976 -0.476 RESID 93 (L): C 173.810 173.810 174.408 -0.598 RESID 93 (L): CA 53.890 53.890 53.845 0.045 RESID 93 (L): CB 45.790 45.790 45.554 0.236 RESID 94 (L): N 125.950 125.950 127.822 -1.872 RESID 94 (L): C 175.680 175.680 174.328 1.352 RESID 94 (L): CA 54.970 54.970 53.941 1.029 RESID 94 (L): CB 44.280 44.280 46.344 -2.064 RESID 95 (Y): N 118.250 118.250 121.229 -2.979 RESID 95 (Y): C 171.830 171.830 173.440 -1.610 RESID 95 (Y): CA 57.120 57.120 55.318 1.802 RESID 95 (Y): CB 41.610 41.610 41.208 0.402 RESID 96 (R): N 114.570 114.570 119.890 -5.320 RESID 96 (R): CA 53.200 53.200 54.720 -1.520 RESID 96 (R): CB 32.980 32.980 33.315 -0.335 RESID 99 (R): C 175.470 175.470 175.578 -0.108 RESID 99 (R): CB 29.380 29.380 28.316 1.064 RESID 100 (S): N 110.460 110.460 109.710 0.750 RESID 100 (S): C 173.620 173.620 173.731 -0.111 RESID 100 (S): CA 59.570 59.570 59.173 0.397 RESID 100 (S): CB 62.640 62.640 62.449 0.191 RESID 101 (R): N 119.500 119.500 119.626 -0.126 RESID 101 (R): C 174.900 174.900 174.408 0.492 RESID 101 (R): CA 55.510 55.510 55.512 -0.002 RESID 101 (R): CB 30.470 30.470 32.281 -1.811 RESID 102 (I): N 124.730 124.730 122.926 1.804 RESID 102 (I): C 175.360 175.360 174.663 0.697 RESID 102 (I): CA 61.670 61.670 60.562 1.108 RESID 102 (I): CB 38.730 38.730 39.529 -0.799 RESID 103 (R): N 130.770 130.770 125.414 5.356 RESID 103 (R): C 173.480 173.480 174.737 -1.257 RESID 103 (R): CA 54.830 54.830 53.110 1.720 RESID 103 (R): CB 36.290 36.290 34.047 2.243 RESID 104 (G): N 128.260 128.260 107.738 20.522 RESID 104 (G): C 170.890 170.890 171.419 -0.529 RESID 104 (G): CA 46.440 46.440 44.102 2.338 RESID 105 (F): N 118.120 118.120 118.080 0.040 RESID 105 (F): C 173.920 173.920 173.624 0.296 RESID 105 (F): CA 54.660 54.660 56.707 -2.047 RESID 105 (F): CB 43.220 43.220 43.929 -0.709 RESID 106 (W): N 124.290 124.290 124.285 0.005 RESID 106 (W): CA 56.410 56.410 56.686 -0.276 RESID 106 (W): CB 31.880 31.880 32.346 -0.466 RESID 110 (S): C 175.240 175.240 175.935 -0.695 RESID 110 (S): CA 62.920 62.920 60.755 2.165 RESID 110 (S): CB 64.980 64.980 63.293 1.687 RESID 111 (E): N 122.310 122.310 119.283 3.027 RESID 111 (E): C 179.150 179.150 178.519 0.631 RESID 111 (E): CA 59.540 59.540 59.462 0.078 RESID 111 (E): CB 28.570 28.570 29.157 -0.587 RESID 112 (E): N 118.920 118.920 120.049 -1.129 RESID 112 (E): C 176.360 176.360 178.442 -2.082 RESID 112 (E): CA 58.080 58.080 59.124 -1.044 RESID 112 (E): CB 30.240 30.240 29.516 0.724 RESID 113 (C): N 117.090 117.090 117.553 -0.463 RESID 113 (C): C 176.110 176.110 176.199 -0.089 RESID 113 (C): CA 61.500 61.500 61.645 -0.145 RESID 113 (C): CB 26.800 26.800 25.766 1.034 RESID 114 (D): N 118.820 118.820 121.312 -2.492 RESID 114 (D): C 178.460 178.460 178.433 0.027 RESID 114 (D): CA 57.340 57.340 57.236 0.104 RESID 114 (D): CB 41.070 41.070 40.571 0.499 RESID 115 (R): N 120.870 120.870 119.667 1.203 RESID 115 (R): C 179.440 179.440 178.679 0.761 RESID 115 (R): CA 59.650 59.650 59.325 0.326 RESID 115 (R): CB 30.700 30.700 30.004 0.696 RESID 116 (I): N 119.500 119.500 118.638 0.862 RESID 116 (I): C 177.680 177.680 177.883 -0.203 RESID 116 (I): CA 61.940 61.940 63.877 -1.937 RESID 116 (I): CB 34.720 34.720 36.607 -1.887 RESID 117 (S): N 115.890 115.890 115.791 0.099 RESID 117 (S): C 176.720 176.720 176.821 -0.101 RESID 117 (S): CA 62.630 62.630 61.694 0.936 RESID 117 (S): CB 62.660 62.660 62.815 -0.155 RESID 118 (G): N 130.780 130.780 110.745 20.035 RESID 118 (G): C 176.570 176.570 175.847 0.723 RESID 118 (G): CA 47.090 47.090 47.041 0.049 RESID 119 (L): N 124.450 124.450 122.702 1.748 RESID 119 (L): C 179.470 179.470 178.938 0.532 RESID 119 (L): CA 57.810 57.810 57.859 -0.049 RESID 119 (L): CB 42.310 42.310 41.855 0.455 RESID 120 (V): N 119.140 119.140 119.404 -0.264 RESID 120 (V): C 177.380 177.380 177.998 -0.618 RESID 120 (V): CA 67.430 67.430 66.727 0.703 RESID 120 (V): CB 30.870 30.870 31.342 -0.472 RESID 121 (N): N 116.650 116.650 118.337 -1.687 RESID 121 (N): C 178.330 178.330 178.036 0.294 RESID 121 (N): CA 56.670 56.670 56.167 0.503 RESID 121 (N): CB 38.560 38.560 37.631 0.929 RESID 122 (G): N 129.450 129.450 108.651 20.799 RESID 122 (G): C 176.190 176.190 175.995 0.195 RESID 122 (G): CA 46.780 46.780 46.860 -0.080 RESID 123 (L): N 121.510 121.510 122.378 -0.868 RESID 123 (L): C 179.060 179.060 180.085 -1.025 RESID 123 (L): CA 56.390 56.390 57.248 -0.858 RESID 123 (L): CB 41.590 41.590 41.630 -0.040 RESID 124 (L): N 119.080 119.080 118.041 1.039 RESID 124 (L): C 177.880 177.880 178.126 -0.246 RESID 124 (L): CA 56.280 56.280 57.671 -1.391 RESID 124 (L): CB 42.300 42.300 41.587 0.713 RESID 125 (K): N 118.600 118.600 113.985 4.615 RESID 125 (K): C 176.540 176.540 176.237 0.303 RESID 125 (K): CA 56.470 56.470 56.079 0.391 RESID 125 (K): CB 32.730 32.730 32.384 0.346 RESID 126 (S): N 116.570 116.570 115.389 1.181 RESID 126 (S): C 173.590 173.590 173.015 0.575 RESID 126 (S): CA 58.550 58.550 57.730 0.820 RESID 126 (S): CB 63.880 63.880 65.084 -1.204 N HA C CA CB H RESID 3 (D): -3.455 ----- -0.185 0.879 -0.635 ----- RESID 4 (E): -0.534 ----- -0.390 -0.832 0.099 ----- RESID 5 (S): 0.222 ----- ----- -0.171 0.269 ----- RESID 6 (I): 2.578 ----- 0.299 -0.253 1.120 ----- RESID 7 (T): 0.446 ----- -1.155 -0.365 0.139 ----- RESID 8 (R): 0.182 ----- 0.209 -0.553 0.052 ----- RESID 9 (M): 1.441 ----- 0.502 -1.113 -0.235 ----- RESID 10 (N): 1.258 ----- -0.995 -0.625 -0.169 ----- RESID 11 (L): 0.706 ----- -0.068 -0.242 -0.638 ----- RESID 12 (A): -1.322 ----- 0.501 -0.195 -0.331 ----- RESID 13 (A): -1.147 ----- -0.244 0.200 -0.706 ----- RESID 14 (I): -1.694 ----- 0.540 -0.682 -0.097 ----- RESID 15 (K): 1.159 ----- -1.460 -0.936 0.987 ----- RESID 16 (K): -3.367 ----- -0.583 -0.050 0.383 ----- RESID 17 (I): -0.258 ----- -0.929 -1.174 -0.197 ----- RESID 18 (D): -2.674 ----- ----- -0.736 -1.438 ----- RESID 19 (P): ----- ----- ----- -0.514 0.171 ----- RESID 20 (Y): 2.340 ----- 1.083 2.891 0.208 ----- RESID 21 (A): -0.088 ----- -0.487 3.686 0.589 ----- RESID 22 (K): 0.477 ----- -1.056 0.810 1.446 ----- RESID 23 (E): -6.493 ----- 0.043 0.027 0.686 ----- RESID 24 (I): -0.505 ----- -0.634 1.304 -0.388 ----- RESID 25 (V): 0.288 ----- -0.814 0.372 0.799 ----- RESID 26 (D): -0.016 ----- -0.192 -0.574 0.459 ----- RESID 27 (S): -1.200 ----- -0.499 0.277 1.442 ----- RESID 28 (S): -5.190 ----- 0.047 2.004 0.687 ----- RESID 29 (S): -3.291 ----- ----- 0.549 0.110 ----- RESID 30 (H): ----- ----- ----- 0.374 ----- ----- RESID 31 (V): 1.226 ----- 0.151 -0.754 -0.027 ----- RESID 32 (A): -1.152 ----- 0.221 1.097 0.202 ----- RESID 33 (F): 1.292 ----- 0.516 -0.597 -0.673 ----- RESID 34 (Y): 3.583 ----- -1.650 0.343 1.020 ----- RESID 35 (T): -9.461 ----- -0.520 -1.881 -0.817 ----- RESID 36 (F): 0.555 ----- -0.095 1.614 -2.679 ----- RESID 37 (N): 3.696 ----- -0.023 0.266 -1.728 ----- RESID 38 (S): 0.518 ----- ----- ----- -0.271 ----- RESID 39 (S): ----- ----- -0.478 -0.031 -0.679 ----- RESID 40 (Q): -0.932 ----- -0.668 -0.831 0.074 ----- RESID 41 (N): 2.109 ----- -0.247 -0.026 -0.140 ----- RESID 42 (E): -3.945 ----- 0.307 -0.854 1.012 ----- RESID 43 (W): 2.393 ----- -1.079 0.540 0.656 ----- RESID 44 (E): -2.123 ----- -0.439 0.006 -0.807 ----- RESID 45 (K): -4.045 ----- 0.258 0.342 0.459 ----- RESID 46 (T): -4.856 ----- -0.696 0.947 1.970 ----- RESID 47 (D): -0.905 ----- -1.225 -0.765 -0.481 ----- RESID 48 (V): -2.092 ----- 1.251 0.550 0.537 ----- RESID 49 (E): -1.539 ----- -1.009 0.196 0.256 ----- RESID 50 (G): -1.443 ----- -0.519 0.676 ----- ----- RESID 51 (A): 2.922 ----- -1.576 1.431 -0.521 ----- RESID 52 (F): -2.182 ----- 0.243 -0.389 2.408 ----- RESID 53 (F): -2.796 ----- 0.684 0.946 -0.210 ----- RESID 54 (I): -1.458 ----- 0.546 -1.330 -0.540 ----- RESID 55 (Y): -0.996 ----- -4.010 0.867 2.147 ----- RESID 56 (H): -1.195 ----- 1.478 -2.151 -0.169 ----- RESID 57 (R): 3.433 ----- 0.375 0.697 1.799 ----- RESID 58 (N): -6.490 ----- -0.397 -0.750 0.805 ----- RESID 59 (A): -0.645 ----- -1.644 -0.381 0.877 ----- RESID 60 (E): -1.789 ----- ----- 0.293 0.024 ----- RESID 61 (P): ----- ----- ----- -0.250 1.264 ----- RESID 62 (F): 0.849 ----- -0.902 -1.020 -0.585 ----- RESID 63 (H): 2.797 ----- 0.656 0.357 0.867 ----- RESID 64 (S): -2.830 ----- -2.659 -1.553 1.205 ----- RESID 65 (I): 2.162 ----- 0.713 -0.313 -0.104 ----- RESID 66 (F): 1.150 ----- 1.683 -0.387 1.745 ----- RESID 67 (I): 0.078 ----- 0.503 -0.005 -0.411 ----- RESID 68 (N): -0.654 ----- 0.340 -0.842 -0.581 ----- RESID 69 (N): -1.399 ----- -0.366 0.352 0.816 ----- RESID 70 (R): -3.597 ----- ----- -2.144 0.531 ----- RESID 73 (T): ----- ----- 2.203 -1.392 1.887 ----- RESID 74 (T): 2.477 ----- 0.110 1.319 -1.478 ----- RESID 75 (S): -0.346 ----- -1.428 0.081 1.291 ----- RESID 76 (F): -5.913 ----- -0.763 0.430 1.588 ----- RESID 77 (V): -1.789 ----- 0.063 -0.849 0.473 ----- RESID 78 (E): 0.268 ----- ----- -0.828 0.478 ----- RESID 79 (P): ----- ----- ----- 0.301 -0.151 ----- RESID 80 (I): -0.023 ----- -1.680 -0.199 -1.725 ----- RESID 81 (T): -2.899 ----- -1.043 -0.991 -0.634 ----- RESID 82 (G): 19.635 ----- 2.192 1.230 ----- ----- RESID 83 (S): -2.487 ----- -1.435 -0.477 -0.687 ----- RESID 84 (L): -0.089 ----- -0.654 0.770 0.038 ----- RESID 85 (E): 1.672 ----- -0.551 -0.430 1.224 ----- RESID 86 (L): -3.369 ----- 0.400 0.680 1.591 ----- RESID 87 (Q): 1.839 ----- -0.551 1.401 -1.435 ----- RESID 88 (S): 2.225 ----- 1.189 -0.026 0.630 ----- RESID 89 (Q): 1.827 ----- ----- 1.058 -0.476 ----- RESID 93 (L): ----- ----- -0.598 0.045 0.236 ----- RESID 94 (L): -1.872 ----- 1.352 1.029 -2.064 ----- RESID 95 (Y): -2.979 ----- -1.610 1.802 0.402 ----- RESID 96 (R): -5.320 ----- ----- -1.520 -0.335 ----- RESID 99 (R): ----- ----- -0.108 ----- 1.064 ----- RESID 100 (S): 0.750 ----- -0.111 0.397 0.191 ----- RESID 101 (R): -0.126 ----- 0.492 -0.002 -1.811 ----- RESID 102 (I): 1.804 ----- 0.697 1.108 -0.799 ----- RESID 103 (R): 5.356 ----- -1.257 1.720 2.243 ----- RESID 104 (G): 20.522 ----- -0.529 2.338 ----- ----- RESID 105 (F): 0.040 ----- 0.296 -2.047 -0.709 ----- RESID 106 (W): 0.005 ----- ----- -0.276 -0.466 ----- RESID 110 (S): ----- ----- -0.695 2.165 1.687 ----- RESID 111 (E): 3.027 ----- 0.631 0.078 -0.587 ----- RESID 112 (E): -1.129 ----- -2.082 -1.044 0.724 ----- RESID 113 (C): -0.463 ----- -0.089 -0.145 1.034 ----- RESID 114 (D): -2.492 ----- 0.027 0.104 0.499 ----- RESID 115 (R): 1.203 ----- 0.761 0.326 0.696 ----- RESID 116 (I): 0.862 ----- -0.203 -1.937 -1.887 ----- RESID 117 (S): 0.099 ----- -0.101 0.936 -0.155 ----- RESID 118 (G): 20.035 ----- 0.723 0.049 ----- ----- RESID 119 (L): 1.748 ----- 0.532 -0.049 0.455 ----- RESID 120 (V): -0.264 ----- -0.618 0.703 -0.472 ----- RESID 121 (N): -1.687 ----- 0.294 0.503 0.929 ----- RESID 122 (G): 20.799 ----- 0.195 -0.080 ----- ----- RESID 123 (L): -0.868 ----- -1.025 -0.858 -0.040 ----- RESID 124 (L): 1.039 ----- -0.246 -1.391 0.713 ----- RESID 125 (K): 4.615 ----- 0.303 0.391 0.346 ----- RESID 126 (S): 1.181 ----- 0.575 0.820 -1.204 ----- DATA CS_STAT_INFO N RMS: 4.686 ppm Count: 106 Average Difference: -0.231 +/- 4.703 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 101 Average Difference: 0.194 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 113 Average Difference: -0.060 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 109 Average Difference: -0.152 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm